Add batch 134
Browse filesThis view is limited to 50 files because it contains too many changes. See raw diff
- 1a1b/1a1b_ligand.mol2 +172 -0
- 1a1b/1a1b_ligand.sdf +168 -0
- 1a1b/1a1b_protein_esmfold_aligned_tr_fix.pdb +846 -0
- 1a1b/1a1b_protein_processed_fix.pdb +0 -0
- 1btn/1btn_ligand.mol2 +82 -0
- 1btn/1btn_ligand.sdf +84 -0
- 1btn/1btn_protein_esmfold_aligned_tr_fix.pdb +867 -0
- 1btn/1btn_protein_processed_fix.pdb +0 -0
- 1c5s/1c5s_ligand.mol2 +59 -0
- 1c5s/1c5s_ligand.sdf +47 -0
- 1c5s/1c5s_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1c5s/1c5s_protein_processed_fix.pdb +0 -0
- 1g9d/1g9d_ligand.mol2 +107 -0
- 1g9d/1g9d_ligand.sdf +87 -0
- 1g9d/1g9d_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1g9d/1g9d_protein_processed_fix.pdb +0 -0
- 1iy7/1iy7_ligand.mol2 +70 -0
- 1iy7/1iy7_ligand.sdf +62 -0
- 1iy7/1iy7_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1iy7/1iy7_protein_processed_fix.pdb +0 -0
- 1mrx/1mrx_ligand.mol2 +166 -0
- 1mrx/1mrx_ligand.sdf +156 -0
- 1mrx/1mrx_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1mrx/1mrx_protein_processed_fix.pdb +0 -0
- 1n1v/1n1v_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1n1v/1n1v_protein_processed_fix.pdb +0 -0
- 1ntv/1ntv_ligand.mol2 +366 -0
- 1ntv/1ntv_ligand.sdf +358 -0
- 1ntv/1ntv_protein_esmfold_aligned_tr_fix.pdb +1204 -0
- 1ntv/1ntv_protein_processed_fix.pdb +0 -0
- 1qf5/1qf5_ligand.mol2 +117 -0
- 1qf5/1qf5_ligand.sdf +113 -0
- 1qf5/1qf5_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1qf5/1qf5_protein_processed_fix.pdb +0 -0
- 1uwu/1uwu_ligand.mol2 +68 -0
- 1uwu/1uwu_ligand.sdf +58 -0
- 1uwu/1uwu_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1uwu/1uwu_protein_processed_fix.pdb +0 -0
- 2eg7/2eg7_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 2eg7/2eg7_protein_processed_fix.pdb +0 -0
- 2emt/2emt_ligand.mol2 +548 -0
- 2emt/2emt_ligand.sdf +532 -0
- 2emt/2emt_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 2emt/2emt_protein_processed_fix.pdb +0 -0
- 2lct/2lct_ligand.mol2 +417 -0
- 2lct/2lct_ligand.sdf +427 -0
- 2lct/2lct_protein_esmfold_aligned_tr_fix.pdb +871 -0
- 2lct/2lct_protein_processed_fix.pdb +0 -0
- 2o9i/2o9i_ligand.mol2 +103 -0
- 2o9i/2o9i_ligand.sdf +93 -0
1a1b/1a1b_ligand.mol2
ADDED
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@@ -0,0 +1,172 @@
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| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:46 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1a1b_ligand
|
| 7 |
+
78 78 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 H1 43.8651 -10.0472 36.6279 H 1 ACE 0.0467
|
| 14 |
+
2 H2 45.5912 -9.5533 36.6856 H 1 ACE 0.0467
|
| 15 |
+
3 H3 44.4502 -8.7040 35.5886 H 1 ACE 0.0467
|
| 16 |
+
4 H4 42.5451 -9.1894 38.0734 H 1 PTR 0.1885
|
| 17 |
+
5 H5 43.1296 -6.5773 39.3352 H 1 PTR 0.0840
|
| 18 |
+
6 H6 40.7364 -6.8995 40.1725 H 1 PTR 0.0584
|
| 19 |
+
7 H7 40.6580 -8.3735 39.1488 H 1 PTR 0.0584
|
| 20 |
+
8 H8 40.1127 -8.1894 36.9151 H 1 PTR 0.0703
|
| 21 |
+
9 H9 41.4384 -4.7040 38.9586 H 1 PTR 0.0703
|
| 22 |
+
10 H10 39.5697 -6.8313 34.9395 H 1 PTR 0.0736
|
| 23 |
+
11 H11 40.9174 -3.3216 36.9851 H 1 PTR 0.0736
|
| 24 |
+
12 H12 43.1670 -6.3738 41.5538 H 1 GLU 0.1883
|
| 25 |
+
13 H13 44.2195 -8.6623 42.9892 H 1 GLU 0.0801
|
| 26 |
+
14 H14 44.2281 -7.1164 44.8937 H 1 GLU 0.0330
|
| 27 |
+
15 H15 43.3249 -5.9213 43.9023 H 1 GLU 0.0330
|
| 28 |
+
16 H16 45.6753 -5.3819 44.0353 H 1 GLU 0.0433
|
| 29 |
+
17 H17 45.1805 -5.7813 42.3554 H 1 GLU 0.0433
|
| 30 |
+
18 H18 43.4331 -10.2583 46.2790 H 1 DIP 0.0522
|
| 31 |
+
19 H19 44.3730 -9.2471 45.1297 H 1 DIP 0.0522
|
| 32 |
+
20 H20 43.7436 -10.6877 43.2521 H 1 DIP 0.0285
|
| 33 |
+
21 H21 42.6093 -11.6167 44.2900 H 1 DIP 0.0285
|
| 34 |
+
22 H22 44.3317 -12.6936 45.4350 H 1 DIP 0.0266
|
| 35 |
+
23 H23 45.5299 -11.4130 45.0460 H 1 DIP 0.0266
|
| 36 |
+
24 H24 45.9269 -13.4394 43.6983 H 1 DIP 0.0263
|
| 37 |
+
25 H25 45.4506 -12.0474 42.6677 H 1 DIP 0.0263
|
| 38 |
+
26 H26 44.3417 -14.1319 41.9302 H 1 DIP 0.0230
|
| 39 |
+
27 H27 43.1397 -12.9397 42.5305 H 1 DIP 0.0230
|
| 40 |
+
28 H28 43.6160 -14.3317 43.5611 H 1 DIP 0.0230
|
| 41 |
+
29 H29 40.8324 -10.5049 45.7104 H 1 DIP 0.0522
|
| 42 |
+
30 H30 40.1812 -8.9608 45.0636 H 1 DIP 0.0522
|
| 43 |
+
31 H31 42.1990 -9.0149 47.3471 H 1 DIP 0.0285
|
| 44 |
+
32 H32 40.4415 -9.2238 47.6540 H 1 DIP 0.0285
|
| 45 |
+
33 H33 39.9586 -6.9738 46.9188 H 1 DIP 0.0266
|
| 46 |
+
34 H34 41.6122 -6.7636 46.2496 H 1 DIP 0.0266
|
| 47 |
+
35 H35 42.5321 -7.2527 48.5495 H 1 DIP 0.0263
|
| 48 |
+
36 H36 40.8467 -7.2582 49.1710 H 1 DIP 0.0263
|
| 49 |
+
37 H37 41.9123 -5.0452 49.4843 H 1 DIP 0.0230
|
| 50 |
+
38 C 44.2360 -8.1990 37.6730 C.2 1 ACE 0.1753
|
| 51 |
+
39 O 44.8900 -7.1680 37.7910 O.2 1 ACE -0.3972
|
| 52 |
+
40 CH3 44.5580 -9.1950 36.5670 C.3 1 ACE 0.0258
|
| 53 |
+
41 N 43.1070 -8.4040 38.3330 N.am 1 PTR -0.2628
|
| 54 |
+
42 CA 42.6420 -7.5610 39.4030 C.3 1 PTR 0.1468
|
| 55 |
+
43 C 42.9860 -8.1930 40.7250 C.2 1 PTR 0.2074
|
| 56 |
+
44 O 43.0380 -9.4310 40.8380 O.2 1 PTR -0.3941
|
| 57 |
+
45 CB 41.1280 -7.3860 39.2670 C.3 1 PTR 0.0400
|
| 58 |
+
46 CG 40.8020 -6.5290 38.0580 C.ar 1 PTR -0.0004
|
| 59 |
+
47 CD1 40.2830 -7.1190 36.9330 C.ar 1 PTR -0.0239
|
| 60 |
+
48 CD2 41.0250 -5.1690 38.0710 C.ar 1 PTR -0.0239
|
| 61 |
+
49 CE1 39.9770 -6.3570 35.8250 C.ar 1 PTR 0.0115
|
| 62 |
+
50 CE2 40.7290 -4.3890 36.9680 C.ar 1 PTR 0.0115
|
| 63 |
+
51 CZ 40.1880 -4.9880 35.8390 C.ar 1 PTR 0.1728
|
| 64 |
+
52 OH 39.7000 -4.1850 34.7380 O.3 1 PTR -0.2040
|
| 65 |
+
53 P 40.5630 -3.9720 33.4060 P.3 1 PTR 0.1348
|
| 66 |
+
54 O1P 40.4000 -5.2520 32.7070 O.co2 1 PTR -0.6653
|
| 67 |
+
55 O2P 39.8760 -2.8040 32.8150 O.co2 1 PTR -0.6653
|
| 68 |
+
56 O3P 41.9290 -3.6980 33.9550 O.co2 1 PTR -0.6653
|
| 69 |
+
57 H38 40.5322 -4.9488 48.3386 H 1 DIP 0.0230
|
| 70 |
+
58 N 43.2010 -7.3590 41.7220 N.am 1 GLU -0.2634
|
| 71 |
+
59 CA 43.4870 -7.8450 43.0630 C.3 1 GLU 0.1325
|
| 72 |
+
60 C 42.2290 -8.3700 43.7890 C.2 1 GLU 0.2042
|
| 73 |
+
61 O 41.1100 -7.9850 43.4110 O.2 1 GLU -0.3943
|
| 74 |
+
62 CB 44.0590 -6.7400 43.8740 C.3 1 GLU -0.0008
|
| 75 |
+
63 CG 45.3490 -6.1890 43.3630 C.3 1 GLU 0.0044
|
| 76 |
+
64 CD 46.4500 -7.2250 43.2850 C.2 1 GLU 0.0350
|
| 77 |
+
65 OE1 46.6540 -7.9680 44.2480 O.co2 1 GLU -0.5690
|
| 78 |
+
66 OE2 47.1120 -7.2700 42.2500 O.co2 1 GLU -0.5690
|
| 79 |
+
67 H39 42.2176 -4.9433 47.7171 H 1 DIP 0.0230
|
| 80 |
+
68 N 42.2650 -9.2250 44.8290 N.am 1 DIP -0.2713
|
| 81 |
+
69 C1 43.4990 -9.9060 45.2390 C.3 1 DIP 0.0339
|
| 82 |
+
70 C2 43.5630 -11.0690 44.2680 C.3 1 DIP -0.0325
|
| 83 |
+
71 C3 44.6800 -11.9950 44.6600 C.3 1 DIP -0.0515
|
| 84 |
+
72 C4 45.1020 -12.7650 43.4250 C.3 1 DIP -0.0558
|
| 85 |
+
73 C5 43.9700 -13.6010 42.8190 C.3 1 DIP -0.0653
|
| 86 |
+
74 C1' 41.0240 -9.4280 45.5940 C.3 1 DIP 0.0339
|
| 87 |
+
75 C2' 41.1890 -8.7770 46.9820 C.3 1 DIP -0.0325
|
| 88 |
+
76 C3' 41.0170 -7.2490 47.0370 C.3 1 DIP -0.0515
|
| 89 |
+
77 C4' 41.5180 -6.8540 48.3990 C.3 1 DIP -0.0558
|
| 90 |
+
78 C5' 41.5470 -5.3450 48.4910 C.3 1 DIP -0.0653
|
| 91 |
+
@<TRIPOS>BOND
|
| 92 |
+
1 40 1 1
|
| 93 |
+
2 40 2 1
|
| 94 |
+
3 40 3 1
|
| 95 |
+
4 41 4 1
|
| 96 |
+
5 42 5 1
|
| 97 |
+
6 45 6 1
|
| 98 |
+
7 45 7 1
|
| 99 |
+
8 47 8 1
|
| 100 |
+
9 48 9 1
|
| 101 |
+
10 49 10 1
|
| 102 |
+
11 50 11 1
|
| 103 |
+
12 58 12 1
|
| 104 |
+
13 59 13 1
|
| 105 |
+
14 62 14 1
|
| 106 |
+
15 62 15 1
|
| 107 |
+
16 63 16 1
|
| 108 |
+
17 63 17 1
|
| 109 |
+
18 69 18 1
|
| 110 |
+
19 69 19 1
|
| 111 |
+
20 70 20 1
|
| 112 |
+
21 70 21 1
|
| 113 |
+
22 71 22 1
|
| 114 |
+
23 71 23 1
|
| 115 |
+
24 72 24 1
|
| 116 |
+
25 72 25 1
|
| 117 |
+
26 73 26 1
|
| 118 |
+
27 73 27 1
|
| 119 |
+
28 73 28 1
|
| 120 |
+
29 74 29 1
|
| 121 |
+
30 74 30 1
|
| 122 |
+
31 75 31 1
|
| 123 |
+
32 75 32 1
|
| 124 |
+
33 76 33 1
|
| 125 |
+
34 76 34 1
|
| 126 |
+
35 77 35 1
|
| 127 |
+
36 77 36 1
|
| 128 |
+
37 78 37 1
|
| 129 |
+
38 38 39 2
|
| 130 |
+
39 38 40 1
|
| 131 |
+
40 78 57 1
|
| 132 |
+
41 42 41 1
|
| 133 |
+
42 42 45 1
|
| 134 |
+
43 43 42 1
|
| 135 |
+
44 43 44 2
|
| 136 |
+
45 45 46 1
|
| 137 |
+
46 46 48 ar
|
| 138 |
+
47 46 47 ar
|
| 139 |
+
48 47 49 ar
|
| 140 |
+
49 49 51 ar
|
| 141 |
+
50 51 52 1
|
| 142 |
+
51 50 51 ar
|
| 143 |
+
52 48 50 ar
|
| 144 |
+
53 52 53 1
|
| 145 |
+
54 53 56 ar
|
| 146 |
+
55 53 55 ar
|
| 147 |
+
56 53 54 ar
|
| 148 |
+
57 60 59 1
|
| 149 |
+
58 59 62 1
|
| 150 |
+
59 59 58 1
|
| 151 |
+
60 78 67 1
|
| 152 |
+
61 62 63 1
|
| 153 |
+
62 63 64 1
|
| 154 |
+
63 64 65 ar
|
| 155 |
+
64 64 66 ar
|
| 156 |
+
65 60 61 2
|
| 157 |
+
66 68 74 1
|
| 158 |
+
67 68 69 1
|
| 159 |
+
68 69 70 1
|
| 160 |
+
69 70 71 1
|
| 161 |
+
70 71 72 1
|
| 162 |
+
71 72 73 1
|
| 163 |
+
72 74 75 1
|
| 164 |
+
73 75 76 1
|
| 165 |
+
74 76 77 1
|
| 166 |
+
75 77 78 1
|
| 167 |
+
76 41 38 am
|
| 168 |
+
77 58 43 am
|
| 169 |
+
78 60 68 am
|
| 170 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 171 |
+
1 ACE 1
|
| 172 |
+
|
1a1b/1a1b_ligand.sdf
ADDED
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@@ -0,0 +1,168 @@
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
1a1b_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
81 81 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
44.2360 -8.1990 37.6730 C 0 0 0 0 0
|
| 6 |
+
44.8900 -7.1680 37.7910 O 0 0 0 0 0
|
| 7 |
+
44.5580 -9.1950 36.5670 C 0 0 0 0 0
|
| 8 |
+
43.1070 -8.4040 38.3330 N 0 0 0 0 0
|
| 9 |
+
42.6420 -7.5610 39.4030 C 0 0 0 0 0
|
| 10 |
+
42.9860 -8.1930 40.7250 C 0 0 0 0 0
|
| 11 |
+
43.0380 -9.4310 40.8380 O 0 0 0 0 0
|
| 12 |
+
41.1280 -7.3860 39.2670 C 0 0 0 0 0
|
| 13 |
+
40.8020 -6.5290 38.0580 C 0 0 0 0 0
|
| 14 |
+
40.2830 -7.1190 36.9330 C 0 0 0 0 0
|
| 15 |
+
41.0250 -5.1690 38.0710 C 0 0 0 0 0
|
| 16 |
+
39.9770 -6.3570 35.8250 C 0 0 0 0 0
|
| 17 |
+
40.7290 -4.3890 36.9680 C 0 0 0 0 0
|
| 18 |
+
40.1880 -4.9880 35.8390 C 0 0 0 0 0
|
| 19 |
+
39.7000 -4.1850 34.7380 O 0 0 0 0 0
|
| 20 |
+
40.5630 -3.9720 33.4060 P 0 0 0 0 0
|
| 21 |
+
40.4000 -5.2520 32.7070 O 0 0 0 0 0
|
| 22 |
+
39.8760 -2.8040 32.8150 O 0 0 0 0 0
|
| 23 |
+
41.9290 -3.6980 33.9550 O 0 0 0 0 0
|
| 24 |
+
43.2010 -7.3590 41.7220 N 0 0 0 0 0
|
| 25 |
+
43.4870 -7.8450 43.0630 C 0 0 0 0 0
|
| 26 |
+
42.2290 -8.3700 43.7890 C 0 0 0 0 0
|
| 27 |
+
41.1100 -7.9850 43.4110 O 0 0 0 0 0
|
| 28 |
+
44.0590 -6.7400 43.8740 C 0 0 0 0 0
|
| 29 |
+
45.3490 -6.1890 43.3630 C 0 0 0 0 0
|
| 30 |
+
46.4500 -7.2250 43.2850 C 0 0 0 0 0
|
| 31 |
+
46.6540 -7.9680 44.2480 O 0 0 0 0 0
|
| 32 |
+
47.1120 -7.2700 42.2500 O 0 0 0 0 0
|
| 33 |
+
42.2650 -9.2250 44.8290 N 0 0 0 0 0
|
| 34 |
+
43.4990 -9.9060 45.2390 C 0 0 0 0 0
|
| 35 |
+
43.5630 -11.0690 44.2680 C 0 0 0 0 0
|
| 36 |
+
44.6800 -11.9950 44.6600 C 0 0 0 0 0
|
| 37 |
+
45.1020 -12.7650 43.4250 C 0 0 0 0 0
|
| 38 |
+
43.9700 -13.6010 42.8190 C 0 0 0 0 0
|
| 39 |
+
41.0240 -9.4280 45.5940 C 0 0 0 0 0
|
| 40 |
+
41.1890 -8.7770 46.9820 C 0 0 0 0 0
|
| 41 |
+
41.0170 -7.2490 47.0370 C 0 0 0 0 0
|
| 42 |
+
41.5180 -6.8540 48.3990 C 0 0 0 0 0
|
| 43 |
+
41.5470 -5.3450 48.4910 C 0 0 0 0 0
|
| 44 |
+
44.4509 -8.7073 35.5981 H 0 0 0 0 0
|
| 45 |
+
45.5820 -9.5493 36.6856 H 0 0 0 0 0
|
| 46 |
+
43.8708 -10.0389 36.6284 H 0 0 0 0 0
|
| 47 |
+
42.5338 -9.2051 38.0682 H 0 0 0 0 0
|
| 48 |
+
43.1221 -6.5837 39.3525 H 0 0 0 0 0
|
| 49 |
+
40.7449 -6.8972 40.1628 H 0 0 0 0 0
|
| 50 |
+
40.6668 -8.3658 39.1428 H 0 0 0 0 0
|
| 51 |
+
40.1117 -8.1953 36.9150 H 0 0 0 0 0
|
| 52 |
+
41.4407 -4.7014 38.9636 H 0 0 0 0 0
|
| 53 |
+
39.5674 -6.8339 34.9346 H 0 0 0 0 0
|
| 54 |
+
40.9185 -3.3157 36.9852 H 0 0 0 0 0
|
| 55 |
+
40.0506 -2.0267 33.3506 H 0 0 0 0 0
|
| 56 |
+
41.9320 -2.8424 34.3904 H 0 0 0 0 0
|
| 57 |
+
43.1663 -6.3541 41.5505 H 0 0 0 0 0
|
| 58 |
+
44.1887 -8.6724 42.9573 H 0 0 0 0 0
|
| 59 |
+
44.2598 -7.1468 44.8651 H 0 0 0 0 0
|
| 60 |
+
43.3361 -5.9245 43.8512 H 0 0 0 0 0
|
| 61 |
+
45.6742 -5.4126 44.0555 H 0 0 0 0 0
|
| 62 |
+
45.1729 -5.8172 42.3536 H 0 0 0 0 0
|
| 63 |
+
46.0270 -7.7648 44.9460 H 0 0 0 0 0
|
| 64 |
+
43.4901 -10.2186 46.2832 H 0 0 0 0 0
|
| 65 |
+
44.3782 -9.2631 45.1972 H 0 0 0 0 0
|
| 66 |
+
43.7437 -10.6903 43.2620 H 0 0 0 0 0
|
| 67 |
+
42.6182 -11.6120 44.2918 H 0 0 0 0 0
|
| 68 |
+
44.3454 -12.6821 45.4372 H 0 0 0 0 0
|
| 69 |
+
45.5211 -11.4256 45.0555 H 0 0 0 0 0
|
| 70 |
+
45.8977 -13.4497 43.7185 H 0 0 0 0 0
|
| 71 |
+
45.4152 -12.0394 42.6743 H 0 0 0 0 0
|
| 72 |
+
43.6201 -14.3245 43.5553 H 0 0 0 0 0
|
| 73 |
+
43.1479 -12.9446 42.5336 H 0 0 0 0 0
|
| 74 |
+
44.3395 -14.1265 41.9384 H 0 0 0 0 0
|
| 75 |
+
40.8272 -10.4943 45.7054 H 0 0 0 0 0
|
| 76 |
+
40.1852 -8.9722 45.0679 H 0 0 0 0 0
|
| 77 |
+
42.2130 -8.9806 47.2951 H 0 0 0 0 0
|
| 78 |
+
40.4035 -9.1957 47.6111 H 0 0 0 0 0
|
| 79 |
+
39.9794 -6.9520 46.8848 H 0 0 0 0 0
|
| 80 |
+
41.5697 -6.7498 46.2411 H 0 0 0 0 0
|
| 81 |
+
42.5210 -7.2520 48.5526 H 0 0 0 0 0
|
| 82 |
+
40.8571 -7.2575 49.1662 H 0 0 0 0 0
|
| 83 |
+
42.2117 -4.9482 47.7237 H 0 0 0 0 0
|
| 84 |
+
40.5410 -4.9537 48.3398 H 0 0 0 0 0
|
| 85 |
+
41.9091 -5.0492 49.4756 H 0 0 0 0 0
|
| 86 |
+
1 2 2 0 0 0
|
| 87 |
+
1 3 1 0 0 0
|
| 88 |
+
5 4 1 0 0 0
|
| 89 |
+
5 8 1 0 0 0
|
| 90 |
+
6 5 1 0 0 0
|
| 91 |
+
6 7 2 0 0 0
|
| 92 |
+
8 9 1 0 0 0
|
| 93 |
+
9 11 4 0 0 0
|
| 94 |
+
9 10 4 0 0 0
|
| 95 |
+
10 12 4 0 0 0
|
| 96 |
+
12 14 4 0 0 0
|
| 97 |
+
14 15 1 0 0 0
|
| 98 |
+
13 14 4 0 0 0
|
| 99 |
+
11 13 4 0 0 0
|
| 100 |
+
15 16 1 0 0 0
|
| 101 |
+
16 19 1 0 0 0
|
| 102 |
+
16 18 1 0 0 0
|
| 103 |
+
16 17 2 0 0 0
|
| 104 |
+
22 21 1 0 0 0
|
| 105 |
+
21 24 1 0 0 0
|
| 106 |
+
21 20 1 0 0 0
|
| 107 |
+
24 25 1 0 0 0
|
| 108 |
+
25 26 1 0 0 0
|
| 109 |
+
26 27 1 0 0 0
|
| 110 |
+
26 28 2 0 0 0
|
| 111 |
+
22 23 2 0 0 0
|
| 112 |
+
29 35 1 0 0 0
|
| 113 |
+
29 30 1 0 0 0
|
| 114 |
+
30 31 1 0 0 0
|
| 115 |
+
31 32 1 0 0 0
|
| 116 |
+
32 33 1 0 0 0
|
| 117 |
+
33 34 1 0 0 0
|
| 118 |
+
35 36 1 0 0 0
|
| 119 |
+
36 37 1 0 0 0
|
| 120 |
+
37 38 1 0 0 0
|
| 121 |
+
38 39 1 0 0 0
|
| 122 |
+
4 1 1 0 0 0
|
| 123 |
+
20 6 1 0 0 0
|
| 124 |
+
22 29 1 0 0 0
|
| 125 |
+
3 40 1 0 0 0
|
| 126 |
+
3 41 1 0 0 0
|
| 127 |
+
3 42 1 0 0 0
|
| 128 |
+
4 43 1 0 0 0
|
| 129 |
+
5 44 1 0 0 0
|
| 130 |
+
8 45 1 0 0 0
|
| 131 |
+
8 46 1 0 0 0
|
| 132 |
+
10 47 1 0 0 0
|
| 133 |
+
11 48 1 0 0 0
|
| 134 |
+
12 49 1 0 0 0
|
| 135 |
+
13 50 1 0 0 0
|
| 136 |
+
18 51 1 0 0 0
|
| 137 |
+
19 52 1 0 0 0
|
| 138 |
+
20 53 1 0 0 0
|
| 139 |
+
21 54 1 0 0 0
|
| 140 |
+
24 55 1 0 0 0
|
| 141 |
+
24 56 1 0 0 0
|
| 142 |
+
25 57 1 0 0 0
|
| 143 |
+
25 58 1 0 0 0
|
| 144 |
+
27 59 1 0 0 0
|
| 145 |
+
30 60 1 0 0 0
|
| 146 |
+
30 61 1 0 0 0
|
| 147 |
+
31 62 1 0 0 0
|
| 148 |
+
31 63 1 0 0 0
|
| 149 |
+
32 64 1 0 0 0
|
| 150 |
+
32 65 1 0 0 0
|
| 151 |
+
33 66 1 0 0 0
|
| 152 |
+
33 67 1 0 0 0
|
| 153 |
+
34 68 1 0 0 0
|
| 154 |
+
34 69 1 0 0 0
|
| 155 |
+
34 70 1 0 0 0
|
| 156 |
+
35 71 1 0 0 0
|
| 157 |
+
35 72 1 0 0 0
|
| 158 |
+
36 73 1 0 0 0
|
| 159 |
+
36 74 1 0 0 0
|
| 160 |
+
37 75 1 0 0 0
|
| 161 |
+
37 76 1 0 0 0
|
| 162 |
+
38 77 1 0 0 0
|
| 163 |
+
38 78 1 0 0 0
|
| 164 |
+
39 79 1 0 0 0
|
| 165 |
+
39 80 1 0 0 0
|
| 166 |
+
39 81 1 0 0 0
|
| 167 |
+
M END
|
| 168 |
+
$$$$
|
1a1b/1a1b_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
@@ -0,0 +1,846 @@
|
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| 1 |
+
REMARK 1 CREATED WITH OPENMM 8.0, 2023-02-20
|
| 2 |
+
ATOM 1 N ILE A 1 31.622 13.156 38.785 1.00 0.00 N
|
| 3 |
+
ATOM 2 CA ILE A 1 32.725 12.218 38.606 1.00 0.00 C
|
| 4 |
+
ATOM 3 C ILE A 1 33.681 12.743 37.537 1.00 0.00 C
|
| 5 |
+
ATOM 4 CB ILE A 1 32.214 10.810 38.224 1.00 0.00 C
|
| 6 |
+
ATOM 5 O ILE A 1 34.898 12.754 37.736 1.00 0.00 O
|
| 7 |
+
ATOM 6 CG1 ILE A 1 31.394 10.211 39.371 1.00 0.00 C
|
| 8 |
+
ATOM 7 CG2 ILE A 1 33.382 9.894 37.848 1.00 0.00 C
|
| 9 |
+
ATOM 8 CD1 ILE A 1 30.587 8.980 38.978 1.00 0.00 C
|
| 10 |
+
ATOM 9 N GLN A 2 33.176 13.038 36.294 1.00 0.00 N
|
| 11 |
+
ATOM 10 CA GLN A 2 34.001 13.459 35.166 1.00 0.00 C
|
| 12 |
+
ATOM 11 C GLN A 2 34.857 14.668 35.531 1.00 0.00 C
|
| 13 |
+
ATOM 12 CB GLN A 2 33.126 13.781 33.952 1.00 0.00 C
|
| 14 |
+
ATOM 13 O GLN A 2 35.896 14.908 34.911 1.00 0.00 O
|
| 15 |
+
ATOM 14 CG GLN A 2 32.462 12.559 33.332 1.00 0.00 C
|
| 16 |
+
ATOM 15 CD GLN A 2 31.634 12.901 32.107 1.00 0.00 C
|
| 17 |
+
ATOM 16 NE2 GLN A 2 31.134 11.876 31.425 1.00 0.00 N
|
| 18 |
+
ATOM 17 OE1 GLN A 2 31.445 14.075 31.777 1.00 0.00 O
|
| 19 |
+
ATOM 18 N ALA A 3 34.415 15.316 36.601 1.00 0.00 N
|
| 20 |
+
ATOM 19 CA ALA A 3 35.140 16.531 36.965 1.00 0.00 C
|
| 21 |
+
ATOM 20 C ALA A 3 36.319 16.214 37.880 1.00 0.00 C
|
| 22 |
+
ATOM 21 CB ALA A 3 34.200 17.528 37.640 1.00 0.00 C
|
| 23 |
+
ATOM 22 O ALA A 3 37.160 17.077 38.140 1.00 0.00 O
|
| 24 |
+
ATOM 23 N GLU A 4 36.299 14.979 38.306 1.00 0.00 N
|
| 25 |
+
ATOM 24 CA GLU A 4 37.357 14.615 39.243 1.00 0.00 C
|
| 26 |
+
ATOM 25 C GLU A 4 38.692 14.437 38.525 1.00 0.00 C
|
| 27 |
+
ATOM 26 CB GLU A 4 36.991 13.335 39.997 1.00 0.00 C
|
| 28 |
+
ATOM 27 O GLU A 4 38.752 13.825 37.457 1.00 0.00 O
|
| 29 |
+
ATOM 28 CG GLU A 4 35.729 13.457 40.840 1.00 0.00 C
|
| 30 |
+
ATOM 29 CD GLU A 4 35.880 14.416 42.010 1.00 0.00 C
|
| 31 |
+
ATOM 30 OE1 GLU A 4 37.026 14.665 42.447 1.00 0.00 O
|
| 32 |
+
ATOM 31 OE2 GLU A 4 34.843 14.921 42.495 1.00 0.00 O
|
| 33 |
+
ATOM 32 N GLU A 5 39.789 14.978 39.125 1.00 0.00 N
|
| 34 |
+
ATOM 33 CA GLU A 5 41.122 14.905 38.533 1.00 0.00 C
|
| 35 |
+
ATOM 34 C GLU A 5 41.605 13.461 38.438 1.00 0.00 C
|
| 36 |
+
ATOM 35 CB GLU A 5 42.116 15.740 39.344 1.00 0.00 C
|
| 37 |
+
ATOM 36 O GLU A 5 42.359 13.112 37.527 1.00 0.00 O
|
| 38 |
+
ATOM 37 CG GLU A 5 41.867 17.240 39.265 1.00 0.00 C
|
| 39 |
+
ATOM 38 CD GLU A 5 42.889 18.058 40.038 1.00 0.00 C
|
| 40 |
+
ATOM 39 OE1 GLU A 5 43.657 17.474 40.836 1.00 0.00 O
|
| 41 |
+
ATOM 40 OE2 GLU A 5 42.921 19.295 39.845 1.00 0.00 O
|
| 42 |
+
ATOM 41 N TRP A 6 41.177 12.672 39.329 1.00 0.00 N
|
| 43 |
+
ATOM 42 CA TRP A 6 41.640 11.290 39.402 1.00 0.00 C
|
| 44 |
+
ATOM 43 C TRP A 6 40.855 10.401 38.443 1.00 0.00 C
|
| 45 |
+
ATOM 44 CB TRP A 6 41.515 10.756 40.832 1.00 0.00 C
|
| 46 |
+
ATOM 45 O TRP A 6 41.149 9.211 38.308 1.00 0.00 O
|
| 47 |
+
ATOM 46 CG TRP A 6 40.220 11.108 41.502 1.00 0.00 C
|
| 48 |
+
ATOM 47 CD1 TRP A 6 40.008 12.105 42.412 1.00 0.00 C
|
| 49 |
+
ATOM 48 CD2 TRP A 6 38.959 10.457 41.317 1.00 0.00 C
|
| 50 |
+
ATOM 49 CE2 TRP A 6 38.024 11.114 42.148 1.00 0.00 C
|
| 51 |
+
ATOM 50 CE3 TRP A 6 38.528 9.381 40.530 1.00 0.00 C
|
| 52 |
+
ATOM 51 NE1 TRP A 6 38.689 12.116 42.804 1.00 0.00 N
|
| 53 |
+
ATOM 52 CH2 TRP A 6 36.287 9.676 41.430 1.00 0.00 C
|
| 54 |
+
ATOM 53 CZ2 TRP A 6 36.683 10.731 42.212 1.00 0.00 C
|
| 55 |
+
ATOM 54 CZ3 TRP A 6 37.192 9.002 40.595 1.00 0.00 C
|
| 56 |
+
ATOM 55 N TYR A 7 39.832 10.832 37.806 1.00 0.00 N
|
| 57 |
+
ATOM 56 CA TYR A 7 39.043 10.035 36.873 1.00 0.00 C
|
| 58 |
+
ATOM 57 C TYR A 7 39.586 10.161 35.454 1.00 0.00 C
|
| 59 |
+
ATOM 58 CB TYR A 7 37.572 10.462 36.909 1.00 0.00 C
|
| 60 |
+
ATOM 59 O TYR A 7 39.558 11.245 34.867 1.00 0.00 O
|
| 61 |
+
ATOM 60 CG TYR A 7 36.692 9.687 35.960 1.00 0.00 C
|
| 62 |
+
ATOM 61 CD1 TYR A 7 36.408 8.342 36.182 1.00 0.00 C
|
| 63 |
+
ATOM 62 CD2 TYR A 7 36.143 10.298 34.837 1.00 0.00 C
|
| 64 |
+
ATOM 63 CE1 TYR A 7 35.598 7.623 35.309 1.00 0.00 C
|
| 65 |
+
ATOM 64 CE2 TYR A 7 35.332 9.589 33.957 1.00 0.00 C
|
| 66 |
+
ATOM 65 OH TYR A 7 34.263 7.548 33.332 1.00 0.00 O
|
| 67 |
+
ATOM 66 CZ TYR A 7 35.066 8.254 34.201 1.00 0.00 C
|
| 68 |
+
ATOM 67 N PHE A 8 40.045 9.067 34.849 1.00 0.00 N
|
| 69 |
+
ATOM 68 CA PHE A 8 40.729 9.091 33.561 1.00 0.00 C
|
| 70 |
+
ATOM 69 C PHE A 8 39.843 8.507 32.468 1.00 0.00 C
|
| 71 |
+
ATOM 70 CB PHE A 8 42.049 8.316 33.638 1.00 0.00 C
|
| 72 |
+
ATOM 71 O PHE A 8 40.245 8.444 31.304 1.00 0.00 O
|
| 73 |
+
ATOM 72 CG PHE A 8 43.182 9.106 34.235 1.00 0.00 C
|
| 74 |
+
ATOM 73 CD1 PHE A 8 44.331 9.364 33.498 1.00 0.00 C
|
| 75 |
+
ATOM 74 CD2 PHE A 8 43.098 9.589 35.535 1.00 0.00 C
|
| 76 |
+
ATOM 75 CE1 PHE A 8 45.382 10.095 34.048 1.00 0.00 C
|
| 77 |
+
ATOM 76 CE2 PHE A 8 44.144 10.320 36.091 1.00 0.00 C
|
| 78 |
+
ATOM 77 CZ PHE A 8 45.285 10.571 35.346 1.00 0.00 C
|
| 79 |
+
ATOM 78 N GLY A 9 38.664 8.095 32.877 1.00 0.00 N
|
| 80 |
+
ATOM 79 CA GLY A 9 37.711 7.611 31.891 1.00 0.00 C
|
| 81 |
+
ATOM 80 C GLY A 9 38.147 6.320 31.223 1.00 0.00 C
|
| 82 |
+
ATOM 81 O GLY A 9 38.508 5.356 31.901 1.00 0.00 O
|
| 83 |
+
ATOM 82 N LYS A 10 38.098 6.318 29.839 1.00 0.00 N
|
| 84 |
+
ATOM 83 CA LYS A 10 38.355 5.092 29.090 1.00 0.00 C
|
| 85 |
+
ATOM 84 C LYS A 10 39.835 4.964 28.737 1.00 0.00 C
|
| 86 |
+
ATOM 85 CB LYS A 10 37.507 5.051 27.818 1.00 0.00 C
|
| 87 |
+
ATOM 86 O LYS A 10 40.264 5.409 27.670 1.00 0.00 O
|
| 88 |
+
ATOM 87 CG LYS A 10 36.013 4.930 28.075 1.00 0.00 C
|
| 89 |
+
ATOM 88 CD LYS A 10 35.227 4.854 26.772 1.00 0.00 C
|
| 90 |
+
ATOM 89 CE LYS A 10 33.726 4.797 27.026 1.00 0.00 C
|
| 91 |
+
ATOM 90 NZ LYS A 10 32.948 4.779 25.752 1.00 0.00 N
|
| 92 |
+
ATOM 91 N ILE A 11 40.671 4.672 29.618 1.00 0.00 N
|
| 93 |
+
ATOM 92 CA ILE A 11 42.055 4.329 29.307 1.00 0.00 C
|
| 94 |
+
ATOM 93 C ILE A 11 42.304 2.856 29.621 1.00 0.00 C
|
| 95 |
+
ATOM 94 CB ILE A 11 43.047 5.219 30.089 1.00 0.00 C
|
| 96 |
+
ATOM 95 O ILE A 11 41.660 2.285 30.503 1.00 0.00 O
|
| 97 |
+
ATOM 96 CG1 ILE A 11 42.946 4.938 31.592 1.00 0.00 C
|
| 98 |
+
ATOM 97 CG2 ILE A 11 42.793 6.701 29.791 1.00 0.00 C
|
| 99 |
+
ATOM 98 CD1 ILE A 11 44.136 5.441 32.398 1.00 0.00 C
|
| 100 |
+
ATOM 99 N THR A 12 43.176 2.220 28.867 1.00 0.00 N
|
| 101 |
+
ATOM 100 CA THR A 12 43.469 0.799 29.021 1.00 0.00 C
|
| 102 |
+
ATOM 101 C THR A 12 44.305 0.552 30.274 1.00 0.00 C
|
| 103 |
+
ATOM 102 CB THR A 12 44.208 0.244 27.790 1.00 0.00 C
|
| 104 |
+
ATOM 103 O THR A 12 44.933 1.474 30.799 1.00 0.00 O
|
| 105 |
+
ATOM 104 CG2 THR A 12 43.440 0.543 26.507 1.00 0.00 C
|
| 106 |
+
ATOM 105 OG1 THR A 12 45.506 0.845 27.708 1.00 0.00 O
|
| 107 |
+
ATOM 106 N ARG A 13 44.189 -0.655 30.700 1.00 0.00 N
|
| 108 |
+
ATOM 107 CA ARG A 13 45.042 -1.092 31.799 1.00 0.00 C
|
| 109 |
+
ATOM 108 C ARG A 13 46.509 -0.792 31.507 1.00 0.00 C
|
| 110 |
+
ATOM 109 CB ARG A 13 44.857 -2.588 32.064 1.00 0.00 C
|
| 111 |
+
ATOM 110 O ARG A 13 47.227 -0.280 32.367 1.00 0.00 O
|
| 112 |
+
ATOM 111 CG ARG A 13 45.702 -3.121 33.210 1.00 0.00 C
|
| 113 |
+
ATOM 112 CD ARG A 13 45.399 -4.584 33.500 1.00 0.00 C
|
| 114 |
+
ATOM 113 NE ARG A 13 46.238 -5.105 34.575 1.00 0.00 N
|
| 115 |
+
ATOM 114 NH1 ARG A 13 44.476 -5.863 35.863 1.00 0.00 N
|
| 116 |
+
ATOM 115 NH2 ARG A 13 46.633 -6.137 36.589 1.00 0.00 N
|
| 117 |
+
ATOM 116 CZ ARG A 13 45.781 -5.700 35.673 1.00 0.00 C
|
| 118 |
+
ATOM 117 N ARG A 14 46.982 -1.081 30.362 1.00 0.00 N
|
| 119 |
+
ATOM 118 CA ARG A 14 48.370 -0.877 29.960 1.00 0.00 C
|
| 120 |
+
ATOM 119 C ARG A 14 48.736 0.604 29.991 1.00 0.00 C
|
| 121 |
+
ATOM 120 CB ARG A 14 48.614 -1.448 28.562 1.00 0.00 C
|
| 122 |
+
ATOM 121 O ARG A 14 49.831 0.968 30.425 1.00 0.00 O
|
| 123 |
+
ATOM 122 CG ARG A 14 50.078 -1.470 28.153 1.00 0.00 C
|
| 124 |
+
ATOM 123 CD ARG A 14 50.273 -2.107 26.785 1.00 0.00 C
|
| 125 |
+
ATOM 124 NE ARG A 14 51.677 -2.102 26.382 1.00 0.00 N
|
| 126 |
+
ATOM 125 NH1 ARG A 14 51.320 -3.198 24.380 1.00 0.00 N
|
| 127 |
+
ATOM 126 NH2 ARG A 14 53.438 -2.560 24.981 1.00 0.00 N
|
| 128 |
+
ATOM 127 CZ ARG A 14 52.142 -2.620 25.248 1.00 0.00 C
|
| 129 |
+
ATOM 128 N GLU A 15 47.881 1.454 29.444 1.00 0.00 N
|
| 130 |
+
ATOM 129 CA GLU A 15 48.128 2.892 29.467 1.00 0.00 C
|
| 131 |
+
ATOM 130 C GLU A 15 48.174 3.421 30.897 1.00 0.00 C
|
| 132 |
+
ATOM 131 CB GLU A 15 47.056 3.636 28.666 1.00 0.00 C
|
| 133 |
+
ATOM 132 O GLU A 15 49.008 4.267 31.225 1.00 0.00 O
|
| 134 |
+
ATOM 133 CG GLU A 15 47.277 5.140 28.592 1.00 0.00 C
|
| 135 |
+
ATOM 134 CD GLU A 15 48.596 5.521 27.941 1.00 0.00 C
|
| 136 |
+
ATOM 135 OE1 GLU A 15 49.281 4.631 27.387 1.00 0.00 O
|
| 137 |
+
ATOM 136 OE2 GLU A 15 48.950 6.721 27.986 1.00 0.00 O
|
| 138 |
+
ATOM 137 N SER A 16 47.278 2.879 31.744 1.00 0.00 N
|
| 139 |
+
ATOM 138 CA SER A 16 47.303 3.286 33.145 1.00 0.00 C
|
| 140 |
+
ATOM 139 C SER A 16 48.621 2.903 33.808 1.00 0.00 C
|
| 141 |
+
ATOM 140 CB SER A 16 46.137 2.654 33.908 1.00 0.00 C
|
| 142 |
+
ATOM 141 O SER A 16 49.174 3.675 34.594 1.00 0.00 O
|
| 143 |
+
ATOM 142 OG SER A 16 46.314 1.254 34.027 1.00 0.00 O
|
| 144 |
+
ATOM 143 N GLU A 17 49.123 1.759 33.530 1.00 0.00 N
|
| 145 |
+
ATOM 144 CA GLU A 17 50.402 1.315 34.077 1.00 0.00 C
|
| 146 |
+
ATOM 145 C GLU A 17 51.545 2.206 33.598 1.00 0.00 C
|
| 147 |
+
ATOM 146 CB GLU A 17 50.674 -0.142 33.696 1.00 0.00 C
|
| 148 |
+
ATOM 147 O GLU A 17 52.424 2.572 34.382 1.00 0.00 O
|
| 149 |
+
ATOM 148 CG GLU A 17 49.785 -1.143 34.419 1.00 0.00 C
|
| 150 |
+
ATOM 149 CD GLU A 17 49.958 -2.569 33.919 1.00 0.00 C
|
| 151 |
+
ATOM 150 OE1 GLU A 17 50.674 -2.777 32.914 1.00 0.00 O
|
| 152 |
+
ATOM 151 OE2 GLU A 17 49.371 -3.484 34.537 1.00 0.00 O
|
| 153 |
+
ATOM 152 N ARG A 18 51.525 2.505 32.356 1.00 0.00 N
|
| 154 |
+
ATOM 153 CA ARG A 18 52.559 3.375 31.805 1.00 0.00 C
|
| 155 |
+
ATOM 154 C ARG A 18 52.598 4.710 32.542 1.00 0.00 C
|
| 156 |
+
ATOM 155 CB ARG A 18 52.326 3.608 30.311 1.00 0.00 C
|
| 157 |
+
ATOM 156 O ARG A 18 53.676 5.223 32.851 1.00 0.00 O
|
| 158 |
+
ATOM 157 CG ARG A 18 53.471 4.325 29.614 1.00 0.00 C
|
| 159 |
+
ATOM 158 CD ARG A 18 53.137 4.643 28.162 1.00 0.00 C
|
| 160 |
+
ATOM 159 NE ARG A 18 52.070 5.634 28.060 1.00 0.00 N
|
| 161 |
+
ATOM 160 NH1 ARG A 18 53.476 7.463 28.161 1.00 0.00 N
|
| 162 |
+
ATOM 161 NH2 ARG A 18 51.212 7.763 27.962 1.00 0.00 N
|
| 163 |
+
ATOM 162 CZ ARG A 18 52.255 6.951 28.061 1.00 0.00 C
|
| 164 |
+
ATOM 163 N LEU A 19 51.500 5.294 32.861 1.00 0.00 N
|
| 165 |
+
ATOM 164 CA LEU A 19 51.408 6.577 33.548 1.00 0.00 C
|
| 166 |
+
ATOM 165 C LEU A 19 51.828 6.444 35.008 1.00 0.00 C
|
| 167 |
+
ATOM 166 CB LEU A 19 49.983 7.130 33.463 1.00 0.00 C
|
| 168 |
+
ATOM 167 O LEU A 19 52.541 7.301 35.534 1.00 0.00 O
|
| 169 |
+
ATOM 168 CG LEU A 19 49.500 7.548 32.074 1.00 0.00 C
|
| 170 |
+
ATOM 169 CD1 LEU A 19 48.006 7.854 32.102 1.00 0.00 C
|
| 171 |
+
ATOM 170 CD2 LEU A 19 50.288 8.754 31.574 1.00 0.00 C
|
| 172 |
+
ATOM 171 N LEU A 20 51.468 5.358 35.630 1.00 0.00 N
|
| 173 |
+
ATOM 172 CA LEU A 20 51.659 5.208 37.069 1.00 0.00 C
|
| 174 |
+
ATOM 173 C LEU A 20 53.076 4.742 37.383 1.00 0.00 C
|
| 175 |
+
ATOM 174 CB LEU A 20 50.643 4.219 37.644 1.00 0.00 C
|
| 176 |
+
ATOM 175 O LEU A 20 53.576 4.966 38.488 1.00 0.00 O
|
| 177 |
+
ATOM 176 CG LEU A 20 49.206 4.723 37.777 1.00 0.00 C
|
| 178 |
+
ATOM 177 CD1 LEU A 20 48.260 3.560 38.057 1.00 0.00 C
|
| 179 |
+
ATOM 178 CD2 LEU A 20 49.108 5.776 38.876 1.00 0.00 C
|
| 180 |
+
ATOM 179 N LEU A 21 53.702 4.047 36.439 1.00 0.00 N
|
| 181 |
+
ATOM 180 CA LEU A 21 55.040 3.513 36.671 1.00 0.00 C
|
| 182 |
+
ATOM 181 C LEU A 21 56.104 4.568 36.391 1.00 0.00 C
|
| 183 |
+
ATOM 182 CB LEU A 21 55.284 2.280 35.798 1.00 0.00 C
|
| 184 |
+
ATOM 183 O LEU A 21 57.301 4.291 36.491 1.00 0.00 O
|
| 185 |
+
ATOM 184 CG LEU A 21 54.517 1.013 36.182 1.00 0.00 C
|
| 186 |
+
ATOM 185 CD1 LEU A 21 54.724 -0.072 35.131 1.00 0.00 C
|
| 187 |
+
ATOM 186 CD2 LEU A 21 54.952 0.522 37.559 1.00 0.00 C
|
| 188 |
+
ATOM 187 N ASN A 22 55.679 5.751 36.112 1.00 0.00 N
|
| 189 |
+
ATOM 188 CA ASN A 22 56.656 6.831 36.027 1.00 0.00 C
|
| 190 |
+
ATOM 189 C ASN A 22 57.417 7.002 37.339 1.00 0.00 C
|
| 191 |
+
ATOM 190 CB ASN A 22 55.976 8.142 35.633 1.00 0.00 C
|
| 192 |
+
ATOM 191 O ASN A 22 56.807 7.116 38.404 1.00 0.00 O
|
| 193 |
+
ATOM 192 CG ASN A 22 56.968 9.245 35.319 1.00 0.00 C
|
| 194 |
+
ATOM 193 ND2 ASN A 22 56.552 10.201 34.496 1.00 0.00 N
|
| 195 |
+
ATOM 194 OD1 ASN A 22 58.100 9.237 35.811 1.00 0.00 O
|
| 196 |
+
ATOM 195 N ALA A 23 58.753 6.917 37.372 1.00 0.00 N
|
| 197 |
+
ATOM 196 CA ALA A 23 59.620 6.886 38.547 1.00 0.00 C
|
| 198 |
+
ATOM 197 C ALA A 23 59.369 8.094 39.445 1.00 0.00 C
|
| 199 |
+
ATOM 198 CB ALA A 23 61.086 6.835 38.127 1.00 0.00 C
|
| 200 |
+
ATOM 199 O ALA A 23 59.617 8.041 40.652 1.00 0.00 O
|
| 201 |
+
ATOM 200 N GLU A 24 58.886 9.104 38.969 1.00 0.00 N
|
| 202 |
+
ATOM 201 CA GLU A 24 58.676 10.312 39.760 1.00 0.00 C
|
| 203 |
+
ATOM 202 C GLU A 24 57.414 10.203 40.612 1.00 0.00 C
|
| 204 |
+
ATOM 203 CB GLU A 24 58.590 11.542 38.851 1.00 0.00 C
|
| 205 |
+
ATOM 204 O GLU A 24 57.199 11.009 41.519 1.00 0.00 O
|
| 206 |
+
ATOM 205 CG GLU A 24 59.890 11.860 38.124 1.00 0.00 C
|
| 207 |
+
ATOM 206 CD GLU A 24 59.832 13.156 37.332 1.00 0.00 C
|
| 208 |
+
ATOM 207 OE1 GLU A 24 58.726 13.724 37.176 1.00 0.00 O
|
| 209 |
+
ATOM 208 OE2 GLU A 24 60.900 13.608 36.862 1.00 0.00 O
|
| 210 |
+
ATOM 209 N ASN A 25 56.633 9.169 40.316 1.00 0.00 N
|
| 211 |
+
ATOM 210 CA ASN A 25 55.401 9.022 41.084 1.00 0.00 C
|
| 212 |
+
ATOM 211 C ASN A 25 55.658 8.360 42.435 1.00 0.00 C
|
| 213 |
+
ATOM 212 CB ASN A 25 54.365 8.223 40.291 1.00 0.00 C
|
| 214 |
+
ATOM 213 O ASN A 25 56.289 7.303 42.503 1.00 0.00 O
|
| 215 |
+
ATOM 214 CG ASN A 25 53.795 9.004 39.123 1.00 0.00 C
|
| 216 |
+
ATOM 215 ND2 ASN A 25 53.262 8.292 38.136 1.00 0.00 N
|
| 217 |
+
ATOM 216 OD1 ASN A 25 53.834 10.237 39.107 1.00 0.00 O
|
| 218 |
+
ATOM 217 N PRO A 26 55.293 9.088 43.468 1.00 0.00 N
|
| 219 |
+
ATOM 218 CA PRO A 26 55.416 8.426 44.770 1.00 0.00 C
|
| 220 |
+
ATOM 219 C PRO A 26 54.488 7.221 44.909 1.00 0.00 C
|
| 221 |
+
ATOM 220 CB PRO A 26 55.032 9.527 45.762 1.00 0.00 C
|
| 222 |
+
ATOM 221 O PRO A 26 53.548 7.067 44.125 1.00 0.00 O
|
| 223 |
+
ATOM 222 CG PRO A 26 54.067 10.393 45.018 1.00 0.00 C
|
| 224 |
+
ATOM 223 CD PRO A 26 54.449 10.394 43.566 1.00 0.00 C
|
| 225 |
+
ATOM 224 N ARG A 27 54.863 6.402 45.815 1.00 0.00 N
|
| 226 |
+
ATOM 225 CA ARG A 27 53.990 5.305 46.219 1.00 0.00 C
|
| 227 |
+
ATOM 226 C ARG A 27 52.610 5.819 46.611 1.00 0.00 C
|
| 228 |
+
ATOM 227 CB ARG A 27 54.609 4.524 47.381 1.00 0.00 C
|
| 229 |
+
ATOM 228 O ARG A 27 52.492 6.854 47.270 1.00 0.00 O
|
| 230 |
+
ATOM 229 CG ARG A 27 53.920 3.200 47.669 1.00 0.00 C
|
| 231 |
+
ATOM 230 CD ARG A 27 54.602 2.445 48.802 1.00 0.00 C
|
| 232 |
+
ATOM 231 NE ARG A 27 53.979 1.145 49.034 1.00 0.00 N
|
| 233 |
+
ATOM 232 NH1 ARG A 27 55.046 0.762 51.047 1.00 0.00 N
|
| 234 |
+
ATOM 233 NH2 ARG A 27 53.582 -0.789 50.207 1.00 0.00 N
|
| 235 |
+
ATOM 234 CZ ARG A 27 54.204 0.375 50.095 1.00 0.00 C
|
| 236 |
+
ATOM 235 N GLY A 28 51.528 5.092 46.045 1.00 0.00 N
|
| 237 |
+
ATOM 236 CA GLY A 28 50.167 5.500 46.354 1.00 0.00 C
|
| 238 |
+
ATOM 237 C GLY A 28 49.565 6.416 45.305 1.00 0.00 C
|
| 239 |
+
ATOM 238 O GLY A 28 48.430 6.873 45.451 1.00 0.00 O
|
| 240 |
+
ATOM 239 N THR A 29 50.366 6.730 44.239 1.00 0.00 N
|
| 241 |
+
ATOM 240 CA THR A 29 49.788 7.449 43.108 1.00 0.00 C
|
| 242 |
+
ATOM 241 C THR A 29 48.682 6.627 42.453 1.00 0.00 C
|
| 243 |
+
ATOM 242 CB THR A 29 50.862 7.796 42.060 1.00 0.00 C
|
| 244 |
+
ATOM 243 O THR A 29 48.834 5.421 42.252 1.00 0.00 O
|
| 245 |
+
ATOM 244 CG2 THR A 29 50.265 8.590 40.904 1.00 0.00 C
|
| 246 |
+
ATOM 245 OG1 THR A 29 51.891 8.577 42.680 1.00 0.00 O
|
| 247 |
+
ATOM 246 N PHE A 30 47.575 7.262 42.116 1.00 0.00 N
|
| 248 |
+
ATOM 247 CA PHE A 30 46.433 6.444 41.727 1.00 0.00 C
|
| 249 |
+
ATOM 248 C PHE A 30 45.614 7.139 40.646 1.00 0.00 C
|
| 250 |
+
ATOM 249 CB PHE A 30 45.549 6.138 42.940 1.00 0.00 C
|
| 251 |
+
ATOM 250 O PHE A 30 45.752 8.345 40.433 1.00 0.00 O
|
| 252 |
+
ATOM 251 CG PHE A 30 44.786 7.330 43.451 1.00 0.00 C
|
| 253 |
+
ATOM 252 CD1 PHE A 30 45.385 8.237 44.317 1.00 0.00 C
|
| 254 |
+
ATOM 253 CD2 PHE A 30 43.470 7.544 43.065 1.00 0.00 C
|
| 255 |
+
ATOM 254 CE1 PHE A 30 44.680 9.342 44.791 1.00 0.00 C
|
| 256 |
+
ATOM 255 CE2 PHE A 30 42.759 8.645 43.534 1.00 0.00 C
|
| 257 |
+
ATOM 256 CZ PHE A 30 43.366 9.542 44.398 1.00 0.00 C
|
| 258 |
+
ATOM 257 N LEU A 31 44.759 6.475 40.023 1.00 0.00 N
|
| 259 |
+
ATOM 258 CA LEU A 31 43.722 6.964 39.122 1.00 0.00 C
|
| 260 |
+
ATOM 259 C LEU A 31 42.556 5.982 39.052 1.00 0.00 C
|
| 261 |
+
ATOM 260 CB LEU A 31 44.294 7.195 37.721 1.00 0.00 C
|
| 262 |
+
ATOM 261 O LEU A 31 42.698 4.817 39.429 1.00 0.00 O
|
| 263 |
+
ATOM 262 CG LEU A 31 44.898 5.975 37.024 1.00 0.00 C
|
| 264 |
+
ATOM 263 CD1 LEU A 31 43.797 5.122 36.402 1.00 0.00 C
|
| 265 |
+
ATOM 264 CD2 LEU A 31 45.909 6.406 35.968 1.00 0.00 C
|
| 266 |
+
ATOM 265 N VAL A 32 41.422 6.444 38.692 1.00 0.00 N
|
| 267 |
+
ATOM 266 CA VAL A 32 40.223 5.642 38.473 1.00 0.00 C
|
| 268 |
+
ATOM 267 C VAL A 32 39.867 5.637 36.988 1.00 0.00 C
|
| 269 |
+
ATOM 268 CB VAL A 32 39.030 6.166 39.304 1.00 0.00 C
|
| 270 |
+
ATOM 269 O VAL A 32 39.880 6.685 36.337 1.00 0.00 O
|
| 271 |
+
ATOM 270 CG1 VAL A 32 37.753 5.401 38.959 1.00 0.00 C
|
| 272 |
+
ATOM 271 CG2 VAL A 32 39.334 6.059 40.798 1.00 0.00 C
|
| 273 |
+
ATOM 272 N ARG A 33 39.583 4.495 36.480 1.00 0.00 N
|
| 274 |
+
ATOM 273 CA ARG A 33 39.268 4.345 35.063 1.00 0.00 C
|
| 275 |
+
ATOM 274 C ARG A 33 38.066 3.428 34.862 1.00 0.00 C
|
| 276 |
+
ATOM 275 CB ARG A 33 40.476 3.799 34.298 1.00 0.00 C
|
| 277 |
+
ATOM 276 O ARG A 33 37.649 2.730 35.791 1.00 0.00 O
|
| 278 |
+
ATOM 277 CG ARG A 33 41.003 2.479 34.838 1.00 0.00 C
|
| 279 |
+
ATOM 278 CD ARG A 33 42.257 2.029 34.102 1.00 0.00 C
|
| 280 |
+
ATOM 279 NE ARG A 33 42.776 0.774 34.641 1.00 0.00 N
|
| 281 |
+
ATOM 280 NH1 ARG A 33 41.193 -0.560 33.615 1.00 0.00 N
|
| 282 |
+
ATOM 281 NH2 ARG A 33 42.810 -1.502 34.938 1.00 0.00 N
|
| 283 |
+
ATOM 282 CZ ARG A 33 42.258 -0.426 34.397 1.00 0.00 C
|
| 284 |
+
ATOM 283 N GLU A 34 37.530 3.444 33.662 1.00 0.00 N
|
| 285 |
+
ATOM 284 CA GLU A 34 36.497 2.483 33.289 1.00 0.00 C
|
| 286 |
+
ATOM 285 C GLU A 34 37.097 1.105 33.021 1.00 0.00 C
|
| 287 |
+
ATOM 286 CB GLU A 34 35.726 2.970 32.060 1.00 0.00 C
|
| 288 |
+
ATOM 287 O GLU A 34 38.202 0.998 32.483 1.00 0.00 O
|
| 289 |
+
ATOM 288 CG GLU A 34 34.917 4.236 32.302 1.00 0.00 C
|
| 290 |
+
ATOM 289 CD GLU A 34 34.165 4.712 31.071 1.00 0.00 C
|
| 291 |
+
ATOM 290 OE1 GLU A 34 33.833 3.876 30.200 1.00 0.00 O
|
| 292 |
+
ATOM 291 OE2 GLU A 34 33.909 5.933 30.973 1.00 0.00 O
|
| 293 |
+
ATOM 292 N SER A 35 36.387 0.119 33.499 1.00 0.00 N
|
| 294 |
+
ATOM 293 CA SER A 35 36.842 -1.244 33.246 1.00 0.00 C
|
| 295 |
+
ATOM 294 C SER A 35 36.754 -1.589 31.762 1.00 0.00 C
|
| 296 |
+
ATOM 295 CB SER A 35 36.019 -2.244 34.059 1.00 0.00 C
|
| 297 |
+
ATOM 296 O SER A 35 35.772 -1.254 31.098 1.00 0.00 O
|
| 298 |
+
ATOM 297 OG SER A 35 36.351 -3.576 33.704 1.00 0.00 O
|
| 299 |
+
ATOM 298 N GLU A 36 37.788 -2.298 31.326 1.00 0.00 N
|
| 300 |
+
ATOM 299 CA GLU A 36 37.764 -2.732 29.932 1.00 0.00 C
|
| 301 |
+
ATOM 300 C GLU A 36 36.916 -3.988 29.759 1.00 0.00 C
|
| 302 |
+
ATOM 301 CB GLU A 36 39.186 -2.982 29.423 1.00 0.00 C
|
| 303 |
+
ATOM 302 O GLU A 36 36.316 -4.196 28.702 1.00 0.00 O
|
| 304 |
+
ATOM 303 CG GLU A 36 40.046 -1.729 29.355 1.00 0.00 C
|
| 305 |
+
ATOM 304 CD GLU A 36 41.490 -2.011 28.975 1.00 0.00 C
|
| 306 |
+
ATOM 305 OE1 GLU A 36 42.285 -2.404 29.860 1.00 0.00 O
|
| 307 |
+
ATOM 306 OE2 GLU A 36 41.831 -1.837 27.784 1.00 0.00 O
|
| 308 |
+
ATOM 307 N THR A 37 36.803 -4.738 30.766 1.00 0.00 N
|
| 309 |
+
ATOM 308 CA THR A 37 36.247 -6.077 30.610 1.00 0.00 C
|
| 310 |
+
ATOM 309 C THR A 37 34.802 -6.123 31.098 1.00 0.00 C
|
| 311 |
+
ATOM 310 CB THR A 37 37.082 -7.122 31.373 1.00 0.00 C
|
| 312 |
+
ATOM 311 O THR A 37 34.045 -7.023 30.730 1.00 0.00 O
|
| 313 |
+
ATOM 312 CG2 THR A 37 38.485 -7.239 30.786 1.00 0.00 C
|
| 314 |
+
ATOM 313 OG1 THR A 37 37.183 -6.734 32.749 1.00 0.00 O
|
| 315 |
+
ATOM 314 N THR A 38 34.485 -5.195 31.970 1.00 0.00 N
|
| 316 |
+
ATOM 315 CA THR A 38 33.146 -5.156 32.547 1.00 0.00 C
|
| 317 |
+
ATOM 316 C THR A 38 32.478 -3.811 32.271 1.00 0.00 C
|
| 318 |
+
ATOM 317 CB THR A 38 33.183 -5.412 34.065 1.00 0.00 C
|
| 319 |
+
ATOM 318 O THR A 38 32.939 -2.774 32.752 1.00 0.00 O
|
| 320 |
+
ATOM 319 CG2 THR A 38 31.776 -5.570 34.631 1.00 0.00 C
|
| 321 |
+
ATOM 320 OG1 THR A 38 33.927 -6.609 34.323 1.00 0.00 O
|
| 322 |
+
ATOM 321 N LYS A 39 31.465 -3.844 31.479 1.00 0.00 N
|
| 323 |
+
ATOM 322 CA LYS A 39 30.730 -2.628 31.142 1.00 0.00 C
|
| 324 |
+
ATOM 323 C LYS A 39 30.102 -2.004 32.384 1.00 0.00 C
|
| 325 |
+
ATOM 324 CB LYS A 39 29.649 -2.925 30.101 1.00 0.00 C
|
| 326 |
+
ATOM 325 O LYS A 39 29.434 -2.690 33.160 1.00 0.00 O
|
| 327 |
+
ATOM 326 CG LYS A 39 28.993 -1.682 29.519 1.00 0.00 C
|
| 328 |
+
ATOM 327 CD LYS A 39 27.983 -2.038 28.435 1.00 0.00 C
|
| 329 |
+
ATOM 328 CE LYS A 39 27.297 -0.798 27.879 1.00 0.00 C
|
| 330 |
+
ATOM 329 NZ LYS A 39 26.311 -1.142 26.811 1.00 0.00 N
|
| 331 |
+
ATOM 330 N GLY A 40 30.359 -0.720 32.462 1.00 0.00 N
|
| 332 |
+
ATOM 331 CA GLY A 40 29.749 0.014 33.560 1.00 0.00 C
|
| 333 |
+
ATOM 332 C GLY A 40 30.549 -0.063 34.847 1.00 0.00 C
|
| 334 |
+
ATOM 333 O GLY A 40 30.209 0.590 35.835 1.00 0.00 O
|
| 335 |
+
ATOM 334 N ALA A 41 31.560 -0.976 34.923 1.00 0.00 N
|
| 336 |
+
ATOM 335 CA ALA A 41 32.407 -1.098 36.108 1.00 0.00 C
|
| 337 |
+
ATOM 336 C ALA A 41 33.618 -0.174 36.012 1.00 0.00 C
|
| 338 |
+
ATOM 337 CB ALA A 41 32.859 -2.544 36.293 1.00 0.00 C
|
| 339 |
+
ATOM 338 O ALA A 41 33.956 0.308 34.929 1.00 0.00 O
|
| 340 |
+
ATOM 339 N TYR A 42 34.193 0.147 37.082 1.00 0.00 N
|
| 341 |
+
ATOM 340 CA TYR A 42 35.392 0.975 37.160 1.00 0.00 C
|
| 342 |
+
ATOM 341 C TYR A 42 36.550 0.201 37.777 1.00 0.00 C
|
| 343 |
+
ATOM 342 CB TYR A 42 35.118 2.243 37.974 1.00 0.00 C
|
| 344 |
+
ATOM 343 O TYR A 42 36.346 -0.850 38.389 1.00 0.00 O
|
| 345 |
+
ATOM 344 CG TYR A 42 34.008 3.099 37.410 1.00 0.00 C
|
| 346 |
+
ATOM 345 CD1 TYR A 42 34.268 4.050 36.426 1.00 0.00 C
|
| 347 |
+
ATOM 346 CD2 TYR A 42 32.700 2.958 37.861 1.00 0.00 C
|
| 348 |
+
ATOM 347 CE1 TYR A 42 33.251 4.842 35.905 1.00 0.00 C
|
| 349 |
+
ATOM 348 CE2 TYR A 42 31.675 3.745 37.347 1.00 0.00 C
|
| 350 |
+
ATOM 349 OH TYR A 42 30.948 5.464 35.858 1.00 0.00 O
|
| 351 |
+
ATOM 350 CZ TYR A 42 31.960 4.682 36.371 1.00 0.00 C
|
| 352 |
+
ATOM 351 N CYS A 43 37.696 0.701 37.631 1.00 0.00 N
|
| 353 |
+
ATOM 352 CA CYS A 43 38.903 0.130 38.219 1.00 0.00 C
|
| 354 |
+
ATOM 353 C CYS A 43 39.742 1.209 38.894 1.00 0.00 C
|
| 355 |
+
ATOM 354 CB CYS A 43 39.735 -0.582 37.152 1.00 0.00 C
|
| 356 |
+
ATOM 355 O CYS A 43 39.855 2.324 38.384 1.00 0.00 O
|
| 357 |
+
ATOM 356 SG CYS A 43 38.936 -2.049 36.466 1.00 0.00 S
|
| 358 |
+
ATOM 357 N LEU A 44 40.186 0.905 40.014 1.00 0.00 N
|
| 359 |
+
ATOM 358 CA LEU A 44 41.173 1.700 40.737 1.00 0.00 C
|
| 360 |
+
ATOM 359 C LEU A 44 42.580 1.161 40.503 1.00 0.00 C
|
| 361 |
+
ATOM 360 CB LEU A 44 40.859 1.710 42.235 1.00 0.00 C
|
| 362 |
+
ATOM 361 O LEU A 44 42.849 -0.016 40.755 1.00 0.00 O
|
| 363 |
+
ATOM 362 CG LEU A 44 41.888 2.392 43.138 1.00 0.00 C
|
| 364 |
+
ATOM 363 CD1 LEU A 44 41.897 3.897 42.888 1.00 0.00 C
|
| 365 |
+
ATOM 364 CD2 LEU A 44 41.597 2.090 44.604 1.00 0.00 C
|
| 366 |
+
ATOM 365 N SER A 45 43.466 1.936 39.987 1.00 0.00 N
|
| 367 |
+
ATOM 366 CA SER A 45 44.866 1.573 39.784 1.00 0.00 C
|
| 368 |
+
ATOM 367 C SER A 45 45.782 2.366 40.712 1.00 0.00 C
|
| 369 |
+
ATOM 368 CB SER A 45 45.275 1.807 38.329 1.00 0.00 C
|
| 370 |
+
ATOM 369 O SER A 45 45.704 3.595 40.767 1.00 0.00 O
|
| 371 |
+
ATOM 370 OG SER A 45 44.477 1.029 37.453 1.00 0.00 O
|
| 372 |
+
ATOM 371 N VAL A 46 46.622 1.697 41.391 1.00 0.00 N
|
| 373 |
+
ATOM 372 CA VAL A 46 47.455 2.329 42.407 1.00 0.00 C
|
| 374 |
+
ATOM 373 C VAL A 46 48.899 1.853 42.262 1.00 0.00 C
|
| 375 |
+
ATOM 374 CB VAL A 46 46.937 2.031 43.832 1.00 0.00 C
|
| 376 |
+
ATOM 375 O VAL A 46 49.154 0.654 42.135 1.00 0.00 O
|
| 377 |
+
ATOM 376 CG1 VAL A 46 47.698 2.857 44.868 1.00 0.00 C
|
| 378 |
+
ATOM 377 CG2 VAL A 46 45.437 2.307 43.922 1.00 0.00 C
|
| 379 |
+
ATOM 378 N SER A 47 49.825 2.797 42.257 1.00 0.00 N
|
| 380 |
+
ATOM 379 CA SER A 47 51.244 2.459 42.211 1.00 0.00 C
|
| 381 |
+
ATOM 380 C SER A 47 51.743 1.977 43.569 1.00 0.00 C
|
| 382 |
+
ATOM 381 CB SER A 47 52.068 3.666 41.756 1.00 0.00 C
|
| 383 |
+
ATOM 382 O SER A 47 51.349 2.513 44.607 1.00 0.00 O
|
| 384 |
+
ATOM 383 OG SER A 47 52.004 4.708 42.714 1.00 0.00 O
|
| 385 |
+
ATOM 384 N ASP A 48 52.465 0.919 43.506 1.00 0.00 N
|
| 386 |
+
ATOM 385 CA ASP A 48 53.094 0.356 44.697 1.00 0.00 C
|
| 387 |
+
ATOM 386 C ASP A 48 54.549 -0.021 44.424 1.00 0.00 C
|
| 388 |
+
ATOM 387 CB ASP A 48 52.317 -0.867 45.187 1.00 0.00 C
|
| 389 |
+
ATOM 388 O ASP A 48 54.971 -0.088 43.268 1.00 0.00 O
|
| 390 |
+
ATOM 389 CG ASP A 48 52.610 -1.215 46.635 1.00 0.00 C
|
| 391 |
+
ATOM 390 OD1 ASP A 48 53.194 -0.378 47.357 1.00 0.00 O
|
| 392 |
+
ATOM 391 OD2 ASP A 48 52.256 -2.336 47.059 1.00 0.00 O
|
| 393 |
+
ATOM 392 N PHE A 49 55.301 -0.023 45.398 1.00 0.00 N
|
| 394 |
+
ATOM 393 CA PHE A 49 56.695 -0.446 45.317 1.00 0.00 C
|
| 395 |
+
ATOM 394 C PHE A 49 56.963 -1.614 46.258 1.00 0.00 C
|
| 396 |
+
ATOM 395 CB PHE A 49 57.632 0.720 45.648 1.00 0.00 C
|
| 397 |
+
ATOM 396 O PHE A 49 56.630 -1.553 47.443 1.00 0.00 O
|
| 398 |
+
ATOM 397 CG PHE A 49 59.091 0.392 45.483 1.00 0.00 C
|
| 399 |
+
ATOM 398 CD1 PHE A 49 59.705 0.497 44.242 1.00 0.00 C
|
| 400 |
+
ATOM 399 CD2 PHE A 49 59.849 -0.020 46.571 1.00 0.00 C
|
| 401 |
+
ATOM 400 CE1 PHE A 49 61.055 0.194 44.085 1.00 0.00 C
|
| 402 |
+
ATOM 401 CE2 PHE A 49 61.199 -0.325 46.424 1.00 0.00 C
|
| 403 |
+
ATOM 402 CZ PHE A 49 61.800 -0.217 45.180 1.00 0.00 C
|
| 404 |
+
ATOM 403 N ASP A 50 57.257 -2.790 45.710 1.00 0.00 N
|
| 405 |
+
ATOM 404 CA ASP A 50 57.679 -3.978 46.448 1.00 0.00 C
|
| 406 |
+
ATOM 405 C ASP A 50 59.167 -4.251 46.245 1.00 0.00 C
|
| 407 |
+
ATOM 406 CB ASP A 50 56.858 -5.196 46.018 1.00 0.00 C
|
| 408 |
+
ATOM 407 O ASP A 50 59.673 -4.163 45.125 1.00 0.00 O
|
| 409 |
+
ATOM 408 CG ASP A 50 57.239 -6.461 46.767 1.00 0.00 C
|
| 410 |
+
ATOM 409 OD1 ASP A 50 58.294 -7.058 46.458 1.00 0.00 O
|
| 411 |
+
ATOM 410 OD2 ASP A 50 56.477 -6.867 47.670 1.00 0.00 O
|
| 412 |
+
ATOM 411 N ASN A 51 60.000 -4.413 47.396 1.00 0.00 N
|
| 413 |
+
ATOM 412 CA ASN A 51 61.446 -4.601 47.339 1.00 0.00 C
|
| 414 |
+
ATOM 413 C ASN A 51 61.830 -5.708 46.363 1.00 0.00 C
|
| 415 |
+
ATOM 414 CB ASN A 51 62.003 -4.904 48.731 1.00 0.00 C
|
| 416 |
+
ATOM 415 O ASN A 51 62.856 -5.617 45.685 1.00 0.00 O
|
| 417 |
+
ATOM 416 CG ASN A 51 61.977 -3.695 49.647 1.00 0.00 C
|
| 418 |
+
ATOM 417 ND2 ASN A 51 61.953 -3.940 50.951 1.00 0.00 N
|
| 419 |
+
ATOM 418 OD1 ASN A 51 61.977 -2.551 49.185 1.00 0.00 O
|
| 420 |
+
ATOM 419 N ALA A 52 61.018 -6.685 46.349 1.00 0.00 N
|
| 421 |
+
ATOM 420 CA ALA A 52 61.322 -7.824 45.487 1.00 0.00 C
|
| 422 |
+
ATOM 421 C ALA A 52 60.936 -7.536 44.039 1.00 0.00 C
|
| 423 |
+
ATOM 422 CB ALA A 52 60.604 -9.076 45.987 1.00 0.00 C
|
| 424 |
+
ATOM 423 O ALA A 52 61.690 -7.850 43.115 1.00 0.00 O
|
| 425 |
+
ATOM 424 N LYS A 53 59.897 -6.891 43.749 1.00 0.00 N
|
| 426 |
+
ATOM 425 CA LYS A 53 59.324 -6.777 42.409 1.00 0.00 C
|
| 427 |
+
ATOM 426 C LYS A 53 59.594 -5.400 41.812 1.00 0.00 C
|
| 428 |
+
ATOM 427 CB LYS A 53 57.820 -7.049 42.443 1.00 0.00 C
|
| 429 |
+
ATOM 428 O LYS A 53 59.559 -5.229 40.592 1.00 0.00 O
|
| 430 |
+
ATOM 429 CG LYS A 53 57.459 -8.490 42.773 1.00 0.00 C
|
| 431 |
+
ATOM 430 CD LYS A 53 55.951 -8.708 42.750 1.00 0.00 C
|
| 432 |
+
ATOM 431 CE LYS A 53 55.585 -10.135 43.136 1.00 0.00 C
|
| 433 |
+
ATOM 432 NZ LYS A 53 54.106 -10.329 43.205 1.00 0.00 N
|
| 434 |
+
ATOM 433 N GLY A 54 60.071 -4.487 42.735 1.00 0.00 N
|
| 435 |
+
ATOM 434 CA GLY A 54 60.204 -3.130 42.228 1.00 0.00 C
|
| 436 |
+
ATOM 435 C GLY A 54 58.871 -2.434 42.029 1.00 0.00 C
|
| 437 |
+
ATOM 436 O GLY A 54 57.896 -2.742 42.717 1.00 0.00 O
|
| 438 |
+
ATOM 437 N LEU A 55 58.828 -1.409 41.260 1.00 0.00 N
|
| 439 |
+
ATOM 438 CA LEU A 55 57.638 -0.610 40.994 1.00 0.00 C
|
| 440 |
+
ATOM 439 C LEU A 55 56.564 -1.446 40.305 1.00 0.00 C
|
| 441 |
+
ATOM 440 CB LEU A 55 57.988 0.604 40.130 1.00 0.00 C
|
| 442 |
+
ATOM 441 O LEU A 55 56.853 -2.165 39.346 1.00 0.00 O
|
| 443 |
+
ATOM 442 CG LEU A 55 58.744 1.737 40.826 1.00 0.00 C
|
| 444 |
+
ATOM 443 CD1 LEU A 55 59.367 2.671 39.795 1.00 0.00 C
|
| 445 |
+
ATOM 444 CD2 LEU A 55 57.813 2.506 41.759 1.00 0.00 C
|
| 446 |
+
ATOM 445 N ASN A 56 55.395 -1.478 40.851 1.00 0.00 N
|
| 447 |
+
ATOM 446 CA ASN A 56 54.281 -2.197 40.243 1.00 0.00 C
|
| 448 |
+
ATOM 447 C ASN A 56 52.960 -1.457 40.443 1.00 0.00 C
|
| 449 |
+
ATOM 448 CB ASN A 56 54.186 -3.616 40.806 1.00 0.00 C
|
| 450 |
+
ATOM 449 O ASN A 56 52.913 -0.442 41.139 1.00 0.00 O
|
| 451 |
+
ATOM 450 CG ASN A 56 53.895 -3.636 42.294 1.00 0.00 C
|
| 452 |
+
ATOM 451 ND2 ASN A 56 54.822 -4.183 43.071 1.00 0.00 N
|
| 453 |
+
ATOM 452 OD1 ASN A 56 52.847 -3.163 42.740 1.00 0.00 O
|
| 454 |
+
ATOM 453 N VAL A 57 51.986 -1.790 39.751 1.00 0.00 N
|
| 455 |
+
ATOM 454 CA VAL A 57 50.656 -1.194 39.818 1.00 0.00 C
|
| 456 |
+
ATOM 455 C VAL A 57 49.631 -2.259 40.202 1.00 0.00 C
|
| 457 |
+
ATOM 456 CB VAL A 57 50.261 -0.533 38.480 1.00 0.00 C
|
| 458 |
+
ATOM 457 O VAL A 57 49.597 -3.339 39.608 1.00 0.00 O
|
| 459 |
+
ATOM 458 CG1 VAL A 57 48.850 0.048 38.558 1.00 0.00 C
|
| 460 |
+
ATOM 459 CG2 VAL A 57 51.269 0.554 38.104 1.00 0.00 C
|
| 461 |
+
ATOM 460 N LYS A 58 48.882 -2.043 41.203 1.00 0.00 N
|
| 462 |
+
ATOM 461 CA LYS A 58 47.784 -2.919 41.604 1.00 0.00 C
|
| 463 |
+
ATOM 462 C LYS A 58 46.446 -2.396 41.088 1.00 0.00 C
|
| 464 |
+
ATOM 463 CB LYS A 58 47.738 -3.061 43.125 1.00 0.00 C
|
| 465 |
+
ATOM 464 O LYS A 58 46.173 -1.196 41.160 1.00 0.00 O
|
| 466 |
+
ATOM 465 CG LYS A 58 48.996 -3.669 43.729 1.00 0.00 C
|
| 467 |
+
ATOM 466 CD LYS A 58 49.134 -5.142 43.365 1.00 0.00 C
|
| 468 |
+
ATOM 467 CE LYS A 58 50.358 -5.769 44.018 1.00 0.00 C
|
| 469 |
+
ATOM 468 NZ LYS A 58 50.473 -7.223 43.701 1.00 0.00 N
|
| 470 |
+
ATOM 469 N HIS A 59 45.685 -3.270 40.561 1.00 0.00 N
|
| 471 |
+
ATOM 470 CA HIS A 59 44.373 -2.935 40.019 1.00 0.00 C
|
| 472 |
+
ATOM 471 C HIS A 59 43.256 -3.539 40.864 1.00 0.00 C
|
| 473 |
+
ATOM 472 CB HIS A 59 44.254 -3.415 38.571 1.00 0.00 C
|
| 474 |
+
ATOM 473 O HIS A 59 43.285 -4.732 41.177 1.00 0.00 O
|
| 475 |
+
ATOM 474 CG HIS A 59 45.356 -2.929 37.685 1.00 0.00 C
|
| 476 |
+
ATOM 475 CD2 HIS A 59 46.506 -3.524 37.289 1.00 0.00 C
|
| 477 |
+
ATOM 476 ND1 HIS A 59 45.345 -1.682 37.099 1.00 0.00 N
|
| 478 |
+
ATOM 477 CE1 HIS A 59 46.443 -1.532 36.377 1.00 0.00 C
|
| 479 |
+
ATOM 478 NE2 HIS A 59 47.164 -2.635 36.475 1.00 0.00 N
|
| 480 |
+
ATOM 479 N TYR A 60 42.375 -2.700 41.255 1.00 0.00 N
|
| 481 |
+
ATOM 480 CA TYR A 60 41.233 -3.131 42.053 1.00 0.00 C
|
| 482 |
+
ATOM 481 C TYR A 60 39.923 -2.848 41.328 1.00 0.00 C
|
| 483 |
+
ATOM 482 CB TYR A 60 41.237 -2.435 43.418 1.00 0.00 C
|
| 484 |
+
ATOM 483 O TYR A 60 39.636 -1.701 40.975 1.00 0.00 O
|
| 485 |
+
ATOM 484 CG TYR A 60 42.478 -2.704 44.233 1.00 0.00 C
|
| 486 |
+
ATOM 485 CD1 TYR A 60 42.548 -3.802 45.088 1.00 0.00 C
|
| 487 |
+
ATOM 486 CD2 TYR A 60 43.581 -1.862 44.151 1.00 0.00 C
|
| 488 |
+
ATOM 487 CE1 TYR A 60 43.689 -4.053 45.843 1.00 0.00 C
|
| 489 |
+
ATOM 488 CE2 TYR A 60 44.727 -2.102 44.902 1.00 0.00 C
|
| 490 |
+
ATOM 489 OH TYR A 60 45.904 -3.442 46.489 1.00 0.00 O
|
| 491 |
+
ATOM 490 CZ TYR A 60 44.771 -3.199 45.743 1.00 0.00 C
|
| 492 |
+
ATOM 491 N LYS A 61 39.140 -3.844 41.133 1.00 0.00 N
|
| 493 |
+
ATOM 492 CA LYS A 61 37.829 -3.648 40.521 1.00 0.00 C
|
| 494 |
+
ATOM 493 C LYS A 61 36.874 -2.944 41.480 1.00 0.00 C
|
| 495 |
+
ATOM 494 CB LYS A 61 37.236 -4.988 40.081 1.00 0.00 C
|
| 496 |
+
ATOM 495 O LYS A 61 36.742 -3.344 42.639 1.00 0.00 O
|
| 497 |
+
ATOM 496 CG LYS A 61 35.981 -4.859 39.231 1.00 0.00 C
|
| 498 |
+
ATOM 497 CD LYS A 61 35.538 -6.209 38.682 1.00 0.00 C
|
| 499 |
+
ATOM 498 CE LYS A 61 34.343 -6.069 37.749 1.00 0.00 C
|
| 500 |
+
ATOM 499 NZ LYS A 61 33.952 -7.379 37.146 1.00 0.00 N
|
| 501 |
+
ATOM 500 N ILE A 62 36.274 -1.820 40.986 1.00 0.00 N
|
| 502 |
+
ATOM 501 CA ILE A 62 35.197 -1.150 41.707 1.00 0.00 C
|
| 503 |
+
ATOM 502 C ILE A 62 33.847 -1.631 41.181 1.00 0.00 C
|
| 504 |
+
ATOM 503 CB ILE A 62 35.304 0.386 41.583 1.00 0.00 C
|
| 505 |
+
ATOM 504 O ILE A 62 33.517 -1.420 40.012 1.00 0.00 O
|
| 506 |
+
ATOM 505 CG1 ILE A 62 36.678 0.867 42.062 1.00 0.00 C
|
| 507 |
+
ATOM 506 CG2 ILE A 62 34.180 1.071 42.367 1.00 0.00 C
|
| 508 |
+
ATOM 507 CD1 ILE A 62 37.005 2.300 41.668 1.00 0.00 C
|
| 509 |
+
ATOM 508 N ARG A 63 33.163 -2.272 42.051 1.00 0.00 N
|
| 510 |
+
ATOM 509 CA ARG A 63 31.858 -2.806 41.677 1.00 0.00 C
|
| 511 |
+
ATOM 510 C ARG A 63 30.736 -1.870 42.115 1.00 0.00 C
|
| 512 |
+
ATOM 511 CB ARG A 63 31.650 -4.194 42.288 1.00 0.00 C
|
| 513 |
+
ATOM 512 O ARG A 63 30.891 -1.115 43.076 1.00 0.00 O
|
| 514 |
+
ATOM 513 CG ARG A 63 32.662 -5.230 41.825 1.00 0.00 C
|
| 515 |
+
ATOM 514 CD ARG A 63 32.441 -6.576 42.500 1.00 0.00 C
|
| 516 |
+
ATOM 515 NE ARG A 63 33.427 -7.563 42.069 1.00 0.00 N
|
| 517 |
+
ATOM 516 NH1 ARG A 63 32.557 -9.289 43.334 1.00 0.00 N
|
| 518 |
+
ATOM 517 NH2 ARG A 63 34.402 -9.642 42.021 1.00 0.00 N
|
| 519 |
+
ATOM 518 CZ ARG A 63 33.459 -8.829 42.476 1.00 0.00 C
|
| 520 |
+
ATOM 519 N LYS A 64 29.734 -1.863 41.346 1.00 0.00 N
|
| 521 |
+
ATOM 520 CA LYS A 64 28.534 -1.082 41.632 1.00 0.00 C
|
| 522 |
+
ATOM 521 C LYS A 64 27.384 -1.982 42.075 1.00 0.00 C
|
| 523 |
+
ATOM 522 CB LYS A 64 28.119 -0.267 40.407 1.00 0.00 C
|
| 524 |
+
ATOM 523 O LYS A 64 27.109 -3.003 41.441 1.00 0.00 O
|
| 525 |
+
ATOM 524 CG LYS A 64 27.037 0.766 40.687 1.00 0.00 C
|
| 526 |
+
ATOM 525 CD LYS A 64 26.742 1.615 39.457 1.00 0.00 C
|
| 527 |
+
ATOM 526 CE LYS A 64 25.672 2.661 39.742 1.00 0.00 C
|
| 528 |
+
ATOM 527 NZ LYS A 64 25.289 3.411 38.508 1.00 0.00 N
|
| 529 |
+
ATOM 528 N LEU A 65 26.764 -1.622 43.134 1.00 0.00 N
|
| 530 |
+
ATOM 529 CA LEU A 65 25.580 -2.344 43.589 1.00 0.00 C
|
| 531 |
+
ATOM 530 C LEU A 65 24.355 -1.952 42.770 1.00 0.00 C
|
| 532 |
+
ATOM 531 CB LEU A 65 25.325 -2.070 45.074 1.00 0.00 C
|
| 533 |
+
ATOM 532 O LEU A 65 24.308 -0.859 42.201 1.00 0.00 O
|
| 534 |
+
ATOM 533 CG LEU A 65 26.367 -2.614 46.053 1.00 0.00 C
|
| 535 |
+
ATOM 534 CD1 LEU A 65 26.142 -2.031 47.444 1.00 0.00 C
|
| 536 |
+
ATOM 535 CD2 LEU A 65 26.320 -4.137 46.093 1.00 0.00 C
|
| 537 |
+
ATOM 536 N ASP A 66 23.364 -2.839 42.681 1.00 0.00 N
|
| 538 |
+
ATOM 537 CA ASP A 66 22.105 -2.512 42.017 1.00 0.00 C
|
| 539 |
+
ATOM 538 C ASP A 66 21.468 -1.266 42.628 1.00 0.00 C
|
| 540 |
+
ATOM 539 CB ASP A 66 21.134 -3.692 42.097 1.00 0.00 C
|
| 541 |
+
ATOM 540 O ASP A 66 20.828 -0.482 41.926 1.00 0.00 O
|
| 542 |
+
ATOM 541 CG ASP A 66 21.577 -4.883 41.265 1.00 0.00 C
|
| 543 |
+
ATOM 542 OD1 ASP A 66 22.351 -4.699 40.301 1.00 0.00 O
|
| 544 |
+
ATOM 543 OD2 ASP A 66 21.147 -6.014 41.575 1.00 0.00 O
|
| 545 |
+
ATOM 544 N SER A 67 21.664 -1.141 43.945 1.00 0.00 N
|
| 546 |
+
ATOM 545 CA SER A 67 21.087 -0.007 44.661 1.00 0.00 C
|
| 547 |
+
ATOM 546 C SER A 67 21.865 1.275 44.384 1.00 0.00 C
|
| 548 |
+
ATOM 547 CB SER A 67 21.060 -0.281 46.165 1.00 0.00 C
|
| 549 |
+
ATOM 548 O SER A 67 21.469 2.355 44.825 1.00 0.00 O
|
| 550 |
+
ATOM 549 OG SER A 67 22.368 -0.519 46.657 1.00 0.00 O
|
| 551 |
+
ATOM 550 N GLY A 68 22.978 1.158 43.598 1.00 0.00 N
|
| 552 |
+
ATOM 551 CA GLY A 68 23.749 2.327 43.210 1.00 0.00 C
|
| 553 |
+
ATOM 552 C GLY A 68 25.030 2.490 44.007 1.00 0.00 C
|
| 554 |
+
ATOM 553 O GLY A 68 25.806 3.416 43.763 1.00 0.00 O
|
| 555 |
+
ATOM 554 N GLY A 69 25.332 1.716 45.014 1.00 0.00 N
|
| 556 |
+
ATOM 555 CA GLY A 69 26.532 1.823 45.828 1.00 0.00 C
|
| 557 |
+
ATOM 556 C GLY A 69 27.764 1.250 45.155 1.00 0.00 C
|
| 558 |
+
ATOM 557 O GLY A 69 27.656 0.381 44.287 1.00 0.00 O
|
| 559 |
+
ATOM 558 N PHE A 70 28.965 1.806 45.538 1.00 0.00 N
|
| 560 |
+
ATOM 559 CA PHE A 70 30.234 1.351 44.982 1.00 0.00 C
|
| 561 |
+
ATOM 560 C PHE A 70 31.076 0.663 46.049 1.00 0.00 C
|
| 562 |
+
ATOM 561 CB PHE A 70 31.010 2.526 44.378 1.00 0.00 C
|
| 563 |
+
ATOM 562 O PHE A 70 31.037 1.046 47.220 1.00 0.00 O
|
| 564 |
+
ATOM 563 CG PHE A 70 30.293 3.208 43.244 1.00 0.00 C
|
| 565 |
+
ATOM 564 CD1 PHE A 70 30.468 2.778 41.934 1.00 0.00 C
|
| 566 |
+
ATOM 565 CD2 PHE A 70 29.445 4.279 43.488 1.00 0.00 C
|
| 567 |
+
ATOM 566 CE1 PHE A 70 29.806 3.407 40.882 1.00 0.00 C
|
| 568 |
+
ATOM 567 CE2 PHE A 70 28.779 4.913 42.442 1.00 0.00 C
|
| 569 |
+
ATOM 568 CZ PHE A 70 28.962 4.476 41.140 1.00 0.00 C
|
| 570 |
+
ATOM 569 N TYR A 71 31.769 -0.304 45.603 1.00 0.00 N
|
| 571 |
+
ATOM 570 CA TYR A 71 32.639 -0.964 46.568 1.00 0.00 C
|
| 572 |
+
ATOM 571 C TYR A 71 33.763 -1.716 45.865 1.00 0.00 C
|
| 573 |
+
ATOM 572 CB TYR A 71 31.836 -1.929 47.446 1.00 0.00 C
|
| 574 |
+
ATOM 573 O TYR A 71 33.636 -2.081 44.693 1.00 0.00 O
|
| 575 |
+
ATOM 574 CG TYR A 71 31.240 -3.088 46.684 1.00 0.00 C
|
| 576 |
+
ATOM 575 CD1 TYR A 71 30.044 -2.945 45.982 1.00 0.00 C
|
| 577 |
+
ATOM 576 CD2 TYR A 71 31.869 -4.328 46.667 1.00 0.00 C
|
| 578 |
+
ATOM 577 CE1 TYR A 71 29.491 -4.011 45.282 1.00 0.00 C
|
| 579 |
+
ATOM 578 CE2 TYR A 71 31.324 -5.401 45.969 1.00 0.00 C
|
| 580 |
+
ATOM 579 OH TYR A 71 29.593 -6.292 44.588 1.00 0.00 O
|
| 581 |
+
ATOM 580 CZ TYR A 71 30.136 -5.233 45.281 1.00 0.00 C
|
| 582 |
+
ATOM 581 N ILE A 72 34.896 -1.797 46.649 1.00 0.00 N
|
| 583 |
+
ATOM 582 CA ILE A 72 35.994 -2.680 46.269 1.00 0.00 C
|
| 584 |
+
ATOM 583 C ILE A 72 35.915 -3.977 47.070 1.00 0.00 C
|
| 585 |
+
ATOM 584 CB ILE A 72 37.365 -2.000 46.482 1.00 0.00 C
|
| 586 |
+
ATOM 585 O ILE A 72 36.029 -5.069 46.509 1.00 0.00 O
|
| 587 |
+
ATOM 586 CG1 ILE A 72 37.545 -0.839 45.497 1.00 0.00 C
|
| 588 |
+
ATOM 587 CG2 ILE A 72 38.500 -3.018 46.342 1.00 0.00 C
|
| 589 |
+
ATOM 588 CD1 ILE A 72 38.779 0.013 45.763 1.00 0.00 C
|
| 590 |
+
ATOM 589 N THR A 73 35.792 -3.843 48.359 1.00 0.00 N
|
| 591 |
+
ATOM 590 CA THR A 73 35.467 -4.931 49.273 1.00 0.00 C
|
| 592 |
+
ATOM 591 C THR A 73 34.029 -4.809 49.771 1.00 0.00 C
|
| 593 |
+
ATOM 592 CB THR A 73 36.429 -4.957 50.476 1.00 0.00 C
|
| 594 |
+
ATOM 593 O THR A 73 33.553 -3.705 50.042 1.00 0.00 O
|
| 595 |
+
ATOM 594 CG2 THR A 73 37.883 -4.906 50.018 1.00 0.00 C
|
| 596 |
+
ATOM 595 OG1 THR A 73 36.164 -3.826 51.316 1.00 0.00 O
|
| 597 |
+
ATOM 596 N SER A 74 33.264 -5.866 49.835 1.00 0.00 N
|
| 598 |
+
ATOM 597 CA SER A 74 31.838 -5.856 50.141 1.00 0.00 C
|
| 599 |
+
ATOM 598 C SER A 74 31.576 -5.300 51.536 1.00 0.00 C
|
| 600 |
+
ATOM 599 CB SER A 74 31.254 -7.265 50.027 1.00 0.00 C
|
| 601 |
+
ATOM 600 O SER A 74 30.448 -4.922 51.858 1.00 0.00 O
|
| 602 |
+
ATOM 601 OG SER A 74 31.953 -8.168 50.867 1.00 0.00 O
|
| 603 |
+
ATOM 602 N ARG A 75 32.480 -5.168 52.378 1.00 0.00 N
|
| 604 |
+
ATOM 603 CA ARG A 75 32.279 -4.751 53.762 1.00 0.00 C
|
| 605 |
+
ATOM 604 C ARG A 75 32.138 -3.236 53.862 1.00 0.00 C
|
| 606 |
+
ATOM 605 CB ARG A 75 33.438 -5.229 54.641 1.00 0.00 C
|
| 607 |
+
ATOM 606 O ARG A 75 31.544 -2.725 54.814 1.00 0.00 O
|
| 608 |
+
ATOM 607 CG ARG A 75 33.507 -6.740 54.802 1.00 0.00 C
|
| 609 |
+
ATOM 608 CD ARG A 75 34.626 -7.156 55.746 1.00 0.00 C
|
| 610 |
+
ATOM 609 NE ARG A 75 34.763 -8.607 55.813 1.00 0.00 N
|
| 611 |
+
ATOM 610 NH1 ARG A 75 36.602 -8.577 57.211 1.00 0.00 N
|
| 612 |
+
ATOM 611 NH2 ARG A 75 35.731 -10.574 56.498 1.00 0.00 N
|
| 613 |
+
ATOM 612 CZ ARG A 75 35.699 -9.250 56.508 1.00 0.00 C
|
| 614 |
+
ATOM 613 N THR A 76 32.585 -2.621 52.908 1.00 0.00 N
|
| 615 |
+
ATOM 614 CA THR A 76 32.547 -1.163 52.935 1.00 0.00 C
|
| 616 |
+
ATOM 615 C THR A 76 31.995 -0.613 51.623 1.00 0.00 C
|
| 617 |
+
ATOM 616 CB THR A 76 33.945 -0.571 53.195 1.00 0.00 C
|
| 618 |
+
ATOM 617 O THR A 76 32.605 -0.783 50.566 1.00 0.00 O
|
| 619 |
+
ATOM 618 CG2 THR A 76 33.867 0.928 53.458 1.00 0.00 C
|
| 620 |
+
ATOM 619 OG1 THR A 76 34.525 -1.217 54.336 1.00 0.00 O
|
| 621 |
+
ATOM 620 N GLN A 77 30.854 0.012 51.709 1.00 0.00 N
|
| 622 |
+
ATOM 621 CA GLN A 77 30.174 0.520 50.522 1.00 0.00 C
|
| 623 |
+
ATOM 622 C GLN A 77 30.088 2.043 50.547 1.00 0.00 C
|
| 624 |
+
ATOM 623 CB GLN A 77 28.775 -0.084 50.404 1.00 0.00 C
|
| 625 |
+
ATOM 624 O GLN A 77 30.003 2.649 51.617 1.00 0.00 O
|
| 626 |
+
ATOM 625 CG GLN A 77 28.764 -1.605 50.345 1.00 0.00 C
|
| 627 |
+
ATOM 626 CD GLN A 77 27.361 -2.184 50.347 1.00 0.00 C
|
| 628 |
+
ATOM 627 NE2 GLN A 77 27.265 -3.504 50.449 1.00 0.00 N
|
| 629 |
+
ATOM 628 OE1 GLN A 77 26.372 -1.449 50.259 1.00 0.00 O
|
| 630 |
+
ATOM 629 N PHE A 78 29.986 2.565 49.334 1.00 0.00 N
|
| 631 |
+
ATOM 630 CA PHE A 78 29.955 4.017 49.219 1.00 0.00 C
|
| 632 |
+
ATOM 631 C PHE A 78 28.905 4.458 48.206 1.00 0.00 C
|
| 633 |
+
ATOM 632 CB PHE A 78 31.332 4.555 48.815 1.00 0.00 C
|
| 634 |
+
ATOM 633 O PHE A 78 28.645 3.755 47.227 1.00 0.00 O
|
| 635 |
+
ATOM 634 CG PHE A 78 32.449 4.101 49.716 1.00 0.00 C
|
| 636 |
+
ATOM 635 CD1 PHE A 78 32.738 4.791 50.888 1.00 0.00 C
|
| 637 |
+
ATOM 636 CD2 PHE A 78 33.209 2.986 49.392 1.00 0.00 C
|
| 638 |
+
ATOM 637 CE1 PHE A 78 33.771 4.373 51.724 1.00 0.00 C
|
| 639 |
+
ATOM 638 CE2 PHE A 78 34.243 2.563 50.223 1.00 0.00 C
|
| 640 |
+
ATOM 639 CZ PHE A 78 34.523 3.259 51.388 1.00 0.00 C
|
| 641 |
+
ATOM 640 N ASN A 79 28.366 5.655 48.459 1.00 0.00 N
|
| 642 |
+
ATOM 641 CA ASN A 79 27.302 6.161 47.597 1.00 0.00 C
|
| 643 |
+
ATOM 642 C ASN A 79 27.861 6.767 46.313 1.00 0.00 C
|
| 644 |
+
ATOM 643 CB ASN A 79 26.450 7.190 48.342 1.00 0.00 C
|
| 645 |
+
ATOM 644 O ASN A 79 27.120 7.002 45.358 1.00 0.00 O
|
| 646 |
+
ATOM 645 CG ASN A 79 25.645 6.574 49.471 1.00 0.00 C
|
| 647 |
+
ATOM 646 ND2 ASN A 79 25.389 7.357 50.513 1.00 0.00 N
|
| 648 |
+
ATOM 647 OD1 ASN A 79 25.257 5.405 49.406 1.00 0.00 O
|
| 649 |
+
ATOM 648 N SER A 80 29.090 7.055 46.329 1.00 0.00 N
|
| 650 |
+
ATOM 649 CA SER A 80 29.717 7.660 45.158 1.00 0.00 C
|
| 651 |
+
ATOM 650 C SER A 80 31.188 7.267 45.055 1.00 0.00 C
|
| 652 |
+
ATOM 651 CB SER A 80 29.590 9.183 45.209 1.00 0.00 C
|
| 653 |
+
ATOM 652 O SER A 80 31.795 6.849 46.042 1.00 0.00 O
|
| 654 |
+
ATOM 653 OG SER A 80 30.388 9.720 46.249 1.00 0.00 O
|
| 655 |
+
ATOM 654 N LEU A 81 31.735 7.387 43.819 1.00 0.00 N
|
| 656 |
+
ATOM 655 CA LEU A 81 33.157 7.137 43.618 1.00 0.00 C
|
| 657 |
+
ATOM 656 C LEU A 81 34.001 8.122 44.421 1.00 0.00 C
|
| 658 |
+
ATOM 657 CB LEU A 81 33.515 7.235 42.132 1.00 0.00 C
|
| 659 |
+
ATOM 658 O LEU A 81 35.083 7.773 44.899 1.00 0.00 O
|
| 660 |
+
ATOM 659 CG LEU A 81 33.019 6.097 41.239 1.00 0.00 C
|
| 661 |
+
ATOM 660 CD1 LEU A 81 33.376 6.372 39.783 1.00 0.00 C
|
| 662 |
+
ATOM 661 CD2 LEU A 81 33.606 4.765 41.696 1.00 0.00 C
|
| 663 |
+
ATOM 662 N GLN A 82 33.523 9.408 44.583 1.00 0.00 N
|
| 664 |
+
ATOM 663 CA GLN A 82 34.216 10.428 45.365 1.00 0.00 C
|
| 665 |
+
ATOM 664 C GLN A 82 34.374 9.994 46.818 1.00 0.00 C
|
| 666 |
+
ATOM 665 CB GLN A 82 33.467 11.760 45.293 1.00 0.00 C
|
| 667 |
+
ATOM 666 O GLN A 82 35.451 10.137 47.400 1.00 0.00 O
|
| 668 |
+
ATOM 667 CG GLN A 82 33.492 12.407 43.915 1.00 0.00 C
|
| 669 |
+
ATOM 668 CD GLN A 82 32.271 12.064 43.083 1.00 0.00 C
|
| 670 |
+
ATOM 669 NE2 GLN A 82 31.911 12.953 42.163 1.00 0.00 N
|
| 671 |
+
ATOM 670 OE1 GLN A 82 31.656 11.008 43.264 1.00 0.00 O
|
| 672 |
+
ATOM 671 N GLN A 83 33.299 9.428 47.340 1.00 0.00 N
|
| 673 |
+
ATOM 672 CA GLN A 83 33.367 8.967 48.723 1.00 0.00 C
|
| 674 |
+
ATOM 673 C GLN A 83 34.333 7.795 48.867 1.00 0.00 C
|
| 675 |
+
ATOM 674 CB GLN A 83 31.978 8.566 49.223 1.00 0.00 C
|
| 676 |
+
ATOM 675 O GLN A 83 35.052 7.696 49.863 1.00 0.00 O
|
| 677 |
+
ATOM 676 CG GLN A 83 31.051 9.747 49.477 1.00 0.00 C
|
| 678 |
+
ATOM 677 CD GLN A 83 29.691 9.324 50.000 1.00 0.00 C
|
| 679 |
+
ATOM 678 NE2 GLN A 83 28.786 10.286 50.147 1.00 0.00 N
|
| 680 |
+
ATOM 679 OE1 GLN A 83 29.456 8.142 50.271 1.00 0.00 O
|
| 681 |
+
ATOM 680 N LEU A 84 34.293 6.943 47.879 1.00 0.00 N
|
| 682 |
+
ATOM 681 CA LEU A 84 35.198 5.799 47.878 1.00 0.00 C
|
| 683 |
+
ATOM 682 C LEU A 84 36.653 6.255 47.867 1.00 0.00 C
|
| 684 |
+
ATOM 683 CB LEU A 84 34.923 4.899 46.671 1.00 0.00 C
|
| 685 |
+
ATOM 684 O LEU A 84 37.450 5.823 48.702 1.00 0.00 O
|
| 686 |
+
ATOM 685 CG LEU A 84 35.774 3.634 46.560 1.00 0.00 C
|
| 687 |
+
ATOM 686 CD1 LEU A 84 34.962 2.501 45.939 1.00 0.00 C
|
| 688 |
+
ATOM 687 CD2 LEU A 84 37.034 3.905 45.744 1.00 0.00 C
|
| 689 |
+
ATOM 688 N VAL A 85 37.005 7.163 46.979 1.00 0.00 N
|
| 690 |
+
ATOM 689 CA VAL A 85 38.373 7.658 46.855 1.00 0.00 C
|
| 691 |
+
ATOM 690 C VAL A 85 38.767 8.411 48.124 1.00 0.00 C
|
| 692 |
+
ATOM 691 CB VAL A 85 38.535 8.573 45.621 1.00 0.00 C
|
| 693 |
+
ATOM 692 O VAL A 85 39.885 8.257 48.622 1.00 0.00 O
|
| 694 |
+
ATOM 693 CG1 VAL A 85 39.886 9.285 45.651 1.00 0.00 C
|
| 695 |
+
ATOM 694 CG2 VAL A 85 38.383 7.763 44.334 1.00 0.00 C
|
| 696 |
+
ATOM 695 N ALA A 86 37.850 9.221 48.683 1.00 0.00 N
|
| 697 |
+
ATOM 696 CA ALA A 86 38.130 9.959 49.913 1.00 0.00 C
|
| 698 |
+
ATOM 697 C ALA A 86 38.439 9.008 51.065 1.00 0.00 C
|
| 699 |
+
ATOM 698 CB ALA A 86 36.952 10.861 50.272 1.00 0.00 C
|
| 700 |
+
ATOM 699 O ALA A 86 39.369 9.242 51.840 1.00 0.00 O
|
| 701 |
+
ATOM 700 N TYR A 87 37.664 7.969 51.110 1.00 0.00 N
|
| 702 |
+
ATOM 701 CA TYR A 87 37.877 6.985 52.167 1.00 0.00 C
|
| 703 |
+
ATOM 702 C TYR A 87 39.250 6.335 52.039 1.00 0.00 C
|
| 704 |
+
ATOM 703 CB TYR A 87 36.786 5.911 52.128 1.00 0.00 C
|
| 705 |
+
ATOM 704 O TYR A 87 40.000 6.259 53.015 1.00 0.00 O
|
| 706 |
+
ATOM 705 CG TYR A 87 36.961 4.830 53.167 1.00 0.00 C
|
| 707 |
+
ATOM 706 CD1 TYR A 87 36.483 5.001 54.465 1.00 0.00 C
|
| 708 |
+
ATOM 707 CD2 TYR A 87 37.604 3.638 52.855 1.00 0.00 C
|
| 709 |
+
ATOM 708 CE1 TYR A 87 36.644 4.009 55.426 1.00 0.00 C
|
| 710 |
+
ATOM 709 CE2 TYR A 87 37.770 2.639 53.809 1.00 0.00 C
|
| 711 |
+
ATOM 710 OH TYR A 87 37.448 1.847 56.038 1.00 0.00 O
|
| 712 |
+
ATOM 711 CZ TYR A 87 37.286 2.834 55.090 1.00 0.00 C
|
| 713 |
+
ATOM 712 N TYR A 88 39.630 5.877 50.888 1.00 0.00 N
|
| 714 |
+
ATOM 713 CA TYR A 88 40.878 5.143 50.709 1.00 0.00 C
|
| 715 |
+
ATOM 714 C TYR A 88 42.070 6.093 50.685 1.00 0.00 C
|
| 716 |
+
ATOM 715 CB TYR A 88 40.840 4.323 49.416 1.00 0.00 C
|
| 717 |
+
ATOM 716 O TYR A 88 43.222 5.652 50.678 1.00 0.00 O
|
| 718 |
+
ATOM 717 CG TYR A 88 40.082 3.023 49.545 1.00 0.00 C
|
| 719 |
+
ATOM 718 CD1 TYR A 88 40.535 2.010 50.388 1.00 0.00 C
|
| 720 |
+
ATOM 719 CD2 TYR A 88 38.913 2.804 48.823 1.00 0.00 C
|
| 721 |
+
ATOM 720 CE1 TYR A 88 39.841 0.811 50.508 1.00 0.00 C
|
| 722 |
+
ATOM 721 CE2 TYR A 88 38.211 1.609 48.935 1.00 0.00 C
|
| 723 |
+
ATOM 722 OH TYR A 88 37.992 -0.567 49.894 1.00 0.00 O
|
| 724 |
+
ATOM 723 CZ TYR A 88 38.682 0.619 49.779 1.00 0.00 C
|
| 725 |
+
ATOM 724 N SER A 89 41.794 7.394 50.609 1.00 0.00 N
|
| 726 |
+
ATOM 725 CA SER A 89 42.842 8.390 50.804 1.00 0.00 C
|
| 727 |
+
ATOM 726 C SER A 89 43.240 8.493 52.272 1.00 0.00 C
|
| 728 |
+
ATOM 727 CB SER A 89 42.384 9.758 50.295 1.00 0.00 C
|
| 729 |
+
ATOM 728 O SER A 89 44.343 8.942 52.592 1.00 0.00 O
|
| 730 |
+
ATOM 729 OG SER A 89 42.221 9.741 48.887 1.00 0.00 O
|
| 731 |
+
ATOM 730 N LYS A 90 42.384 7.947 53.146 1.00 0.00 N
|
| 732 |
+
ATOM 731 CA LYS A 90 42.634 8.009 54.584 1.00 0.00 C
|
| 733 |
+
ATOM 732 C LYS A 90 42.955 6.628 55.146 1.00 0.00 C
|
| 734 |
+
ATOM 733 CB LYS A 90 41.428 8.604 55.312 1.00 0.00 C
|
| 735 |
+
ATOM 734 O LYS A 90 43.639 6.511 56.166 1.00 0.00 O
|
| 736 |
+
ATOM 735 CG LYS A 90 41.149 10.059 54.963 1.00 0.00 C
|
| 737 |
+
ATOM 736 CD LYS A 90 39.949 10.597 55.730 1.00 0.00 C
|
| 738 |
+
ATOM 737 CE LYS A 90 39.615 12.024 55.318 1.00 0.00 C
|
| 739 |
+
ATOM 738 NZ LYS A 90 38.409 12.541 56.032 1.00 0.00 N
|
| 740 |
+
ATOM 739 N HIS A 91 42.428 5.585 54.418 1.00 0.00 N
|
| 741 |
+
ATOM 740 CA HIS A 91 42.564 4.208 54.879 1.00 0.00 C
|
| 742 |
+
ATOM 741 C HIS A 91 43.019 3.291 53.748 1.00 0.00 C
|
| 743 |
+
ATOM 742 CB HIS A 91 41.241 3.706 55.460 1.00 0.00 C
|
| 744 |
+
ATOM 743 O HIS A 91 42.481 3.349 52.641 1.00 0.00 O
|
| 745 |
+
ATOM 744 CG HIS A 91 40.629 4.641 56.455 1.00 0.00 C
|
| 746 |
+
ATOM 745 CD2 HIS A 91 40.783 4.735 57.796 1.00 0.00 C
|
| 747 |
+
ATOM 746 ND1 HIS A 91 39.735 5.626 56.097 1.00 0.00 N
|
| 748 |
+
ATOM 747 CE1 HIS A 91 39.365 6.290 57.180 1.00 0.00 C
|
| 749 |
+
ATOM 748 NE2 HIS A 91 39.987 5.769 58.224 1.00 0.00 N
|
| 750 |
+
ATOM 749 N ALA A 92 43.993 2.461 53.966 1.00 0.00 N
|
| 751 |
+
ATOM 750 CA ALA A 92 44.373 1.507 52.927 1.00 0.00 C
|
| 752 |
+
ATOM 751 C ALA A 92 43.381 0.349 52.856 1.00 0.00 C
|
| 753 |
+
ATOM 752 CB ALA A 92 45.784 0.981 53.179 1.00 0.00 C
|
| 754 |
+
ATOM 753 O ALA A 92 42.936 -0.031 51.771 1.00 0.00 O
|
| 755 |
+
ATOM 754 N ASP A 93 42.797 -0.124 53.852 1.00 0.00 N
|
| 756 |
+
ATOM 755 CA ASP A 93 41.754 -1.115 54.102 1.00 0.00 C
|
| 757 |
+
ATOM 756 C ASP A 93 41.745 -2.187 53.015 1.00 0.00 C
|
| 758 |
+
ATOM 757 CB ASP A 93 40.384 -0.441 54.187 1.00 0.00 C
|
| 759 |
+
ATOM 758 O ASP A 93 40.711 -2.438 52.392 1.00 0.00 O
|
| 760 |
+
ATOM 759 CG ASP A 93 40.095 0.144 55.559 1.00 0.00 C
|
| 761 |
+
ATOM 760 OD1 ASP A 93 40.931 -0.006 56.474 1.00 0.00 O
|
| 762 |
+
ATOM 761 OD2 ASP A 93 39.020 0.760 55.725 1.00 0.00 O
|
| 763 |
+
ATOM 762 N GLY A 94 42.748 -2.919 52.767 1.00 0.00 N
|
| 764 |
+
ATOM 763 CA GLY A 94 42.842 -3.997 51.796 1.00 0.00 C
|
| 765 |
+
ATOM 764 C GLY A 94 43.599 -3.605 50.541 1.00 0.00 C
|
| 766 |
+
ATOM 765 O GLY A 94 43.912 -4.458 49.707 1.00 0.00 O
|
| 767 |
+
ATOM 766 N LEU A 95 43.814 -2.355 50.346 1.00 0.00 N
|
| 768 |
+
ATOM 767 CA LEU A 95 44.624 -1.886 49.227 1.00 0.00 C
|
| 769 |
+
ATOM 768 C LEU A 95 46.111 -2.029 49.535 1.00 0.00 C
|
| 770 |
+
ATOM 769 CB LEU A 95 44.296 -0.425 48.903 1.00 0.00 C
|
| 771 |
+
ATOM 770 O LEU A 95 46.499 -2.148 50.699 1.00 0.00 O
|
| 772 |
+
ATOM 771 CG LEU A 95 42.840 -0.120 48.551 1.00 0.00 C
|
| 773 |
+
ATOM 772 CD1 LEU A 95 42.707 1.312 48.044 1.00 0.00 C
|
| 774 |
+
ATOM 773 CD2 LEU A 95 42.321 -1.109 47.513 1.00 0.00 C
|
| 775 |
+
ATOM 774 N CYS A 96 46.897 -2.016 48.544 1.00 0.00 N
|
| 776 |
+
ATOM 775 CA CYS A 96 48.345 -2.101 48.694 1.00 0.00 C
|
| 777 |
+
ATOM 776 C CYS A 96 48.887 -0.894 49.450 1.00 0.00 C
|
| 778 |
+
ATOM 777 CB CYS A 96 49.021 -2.203 47.326 1.00 0.00 C
|
| 779 |
+
ATOM 778 O CYS A 96 49.920 -0.986 50.116 1.00 0.00 O
|
| 780 |
+
ATOM 779 SG CYS A 96 48.674 -0.803 46.238 1.00 0.00 S
|
| 781 |
+
ATOM 780 N HIS A 97 48.254 0.190 49.288 1.00 0.00 N
|
| 782 |
+
ATOM 781 CA HIS A 97 48.606 1.456 49.922 1.00 0.00 C
|
| 783 |
+
ATOM 782 C HIS A 97 47.423 2.418 49.924 1.00 0.00 C
|
| 784 |
+
ATOM 783 CB HIS A 97 49.802 2.096 49.214 1.00 0.00 C
|
| 785 |
+
ATOM 784 O HIS A 97 46.517 2.297 49.096 1.00 0.00 O
|
| 786 |
+
ATOM 785 CG HIS A 97 50.492 3.143 50.029 1.00 0.00 C
|
| 787 |
+
ATOM 786 CD2 HIS A 97 51.662 3.110 50.710 1.00 0.00 C
|
| 788 |
+
ATOM 787 ND1 HIS A 97 49.972 4.404 50.215 1.00 0.00 N
|
| 789 |
+
ATOM 788 CE1 HIS A 97 50.794 5.107 50.977 1.00 0.00 C
|
| 790 |
+
ATOM 789 NE2 HIS A 97 51.827 4.344 51.291 1.00 0.00 N
|
| 791 |
+
ATOM 790 N ARG A 98 47.458 3.282 50.831 1.00 0.00 N
|
| 792 |
+
ATOM 791 CA ARG A 98 46.468 4.352 50.762 1.00 0.00 C
|
| 793 |
+
ATOM 792 C ARG A 98 46.684 5.218 49.525 1.00 0.00 C
|
| 794 |
+
ATOM 793 CB ARG A 98 46.521 5.216 52.023 1.00 0.00 C
|
| 795 |
+
ATOM 794 O ARG A 98 47.804 5.320 49.019 1.00 0.00 O
|
| 796 |
+
ATOM 795 CG ARG A 98 47.842 5.944 52.216 1.00 0.00 C
|
| 797 |
+
ATOM 796 CD ARG A 98 47.858 6.750 53.507 1.00 0.00 C
|
| 798 |
+
ATOM 797 NE ARG A 98 49.176 7.323 53.769 1.00 0.00 N
|
| 799 |
+
ATOM 798 NH1 ARG A 98 48.674 9.401 52.896 1.00 0.00 N
|
| 800 |
+
ATOM 799 NH2 ARG A 98 50.759 8.986 53.755 1.00 0.00 N
|
| 801 |
+
ATOM 800 CZ ARG A 98 49.533 8.569 53.473 1.00 0.00 C
|
| 802 |
+
ATOM 801 N LEU A 99 45.564 5.893 49.021 1.00 0.00 N
|
| 803 |
+
ATOM 802 CA LEU A 99 45.644 6.784 47.867 1.00 0.00 C
|
| 804 |
+
ATOM 803 C LEU A 99 46.266 8.121 48.255 1.00 0.00 C
|
| 805 |
+
ATOM 804 CB LEU A 99 44.255 7.009 47.266 1.00 0.00 C
|
| 806 |
+
ATOM 805 O LEU A 99 45.685 8.879 49.034 1.00 0.00 O
|
| 807 |
+
ATOM 806 CG LEU A 99 43.415 5.757 47.009 1.00 0.00 C
|
| 808 |
+
ATOM 807 CD1 LEU A 99 42.041 6.140 46.470 1.00 0.00 C
|
| 809 |
+
ATOM 808 CD2 LEU A 99 44.133 4.821 46.042 1.00 0.00 C
|
| 810 |
+
ATOM 809 N THR A 100 47.416 8.515 47.716 1.00 0.00 N
|
| 811 |
+
ATOM 810 CA THR A 100 48.164 9.666 48.209 1.00 0.00 C
|
| 812 |
+
ATOM 811 C THR A 100 48.171 10.791 47.178 1.00 0.00 C
|
| 813 |
+
ATOM 812 CB THR A 100 49.613 9.280 48.561 1.00 0.00 C
|
| 814 |
+
ATOM 813 O THR A 100 48.026 11.963 47.530 1.00 0.00 O
|
| 815 |
+
ATOM 814 CG2 THR A 100 49.654 8.306 49.734 1.00 0.00 C
|
| 816 |
+
ATOM 815 OG1 THR A 100 50.227 8.665 47.422 1.00 0.00 O
|
| 817 |
+
ATOM 816 N THR A 101 48.368 10.435 45.936 1.00 0.00 N
|
| 818 |
+
ATOM 817 CA THR A 101 48.530 11.427 44.878 1.00 0.00 C
|
| 819 |
+
ATOM 818 C THR A 101 47.749 11.019 43.632 1.00 0.00 C
|
| 820 |
+
ATOM 819 CB THR A 101 50.013 11.622 44.517 1.00 0.00 C
|
| 821 |
+
ATOM 820 O THR A 101 47.806 9.864 43.207 1.00 0.00 O
|
| 822 |
+
ATOM 821 CG2 THR A 101 50.192 12.763 43.522 1.00 0.00 C
|
| 823 |
+
ATOM 822 OG1 THR A 101 50.753 11.921 45.708 1.00 0.00 O
|
| 824 |
+
ATOM 823 N VAL A 102 47.081 11.977 43.087 1.00 0.00 N
|
| 825 |
+
ATOM 824 CA VAL A 102 46.409 11.745 41.813 1.00 0.00 C
|
| 826 |
+
ATOM 825 C VAL A 102 47.442 11.640 40.694 1.00 0.00 C
|
| 827 |
+
ATOM 826 CB VAL A 102 45.390 12.863 41.496 1.00 0.00 C
|
| 828 |
+
ATOM 827 O VAL A 102 48.401 12.416 40.652 1.00 0.00 O
|
| 829 |
+
ATOM 828 CG1 VAL A 102 44.787 12.667 40.106 1.00 0.00 C
|
| 830 |
+
ATOM 829 CG2 VAL A 102 44.293 12.901 42.557 1.00 0.00 C
|
| 831 |
+
ATOM 830 N CYS A 103 47.295 10.615 39.927 1.00 0.00 N
|
| 832 |
+
ATOM 831 CA CYS A 103 48.188 10.448 38.788 1.00 0.00 C
|
| 833 |
+
ATOM 832 C CYS A 103 48.205 11.699 37.918 1.00 0.00 C
|
| 834 |
+
ATOM 833 CB CYS A 103 47.768 9.239 37.950 1.00 0.00 C
|
| 835 |
+
ATOM 834 O CYS A 103 47.150 12.249 37.594 1.00 0.00 O
|
| 836 |
+
ATOM 835 SG CYS A 103 48.941 8.817 36.643 1.00 0.00 S
|
| 837 |
+
ATOM 836 N PRO A 104 49.371 12.293 37.523 1.00 0.00 N
|
| 838 |
+
ATOM 837 CA PRO A 104 49.425 13.508 36.707 1.00 0.00 C
|
| 839 |
+
ATOM 838 C PRO A 104 48.946 13.278 35.276 1.00 0.00 C
|
| 840 |
+
ATOM 839 CB PRO A 104 50.909 13.884 36.732 1.00 0.00 C
|
| 841 |
+
ATOM 840 O PRO A 104 49.052 12.164 34.757 1.00 0.00 O
|
| 842 |
+
ATOM 841 CG PRO A 104 51.613 12.638 37.163 1.00 0.00 C
|
| 843 |
+
ATOM 842 CD PRO A 104 50.611 11.724 37.809 1.00 0.00 C
|
| 844 |
+
ATOM 843 OXT PRO A 104 48.638 14.450 35.261 1.00 0.00 O
|
| 845 |
+
TER 844 PRO A 104
|
| 846 |
+
END
|
1a1b/1a1b_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1btn/1btn_ligand.mol2
ADDED
|
@@ -0,0 +1,82 @@
|
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|
|
|
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|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
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|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:45 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1btn_ligand
|
| 7 |
+
33 33 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 C1 2.9720 57.1700 28.8190 C.3 1 I3P 0.1460
|
| 14 |
+
2 C2 2.4020 58.3430 28.1350 C.3 1 I3P 0.1168
|
| 15 |
+
3 C3 1.4030 57.9360 27.0360 C.3 1 I3P 0.1172
|
| 16 |
+
4 C4 0.3390 57.0300 27.6070 C.3 1 I3P 0.1503
|
| 17 |
+
5 C5 1.0100 55.8010 28.2000 C.3 1 I3P 0.1506
|
| 18 |
+
6 C6 1.9660 56.2270 29.3130 C.3 1 I3P 0.1215
|
| 19 |
+
7 O1 3.9250 57.5400 29.8890 O.3 1 I3P -0.2676
|
| 20 |
+
8 O2 1.7800 59.2290 29.0640 O.3 1 I3P -0.3861
|
| 21 |
+
9 O3 0.7800 59.0900 26.5110 O.3 1 I3P -0.3861
|
| 22 |
+
10 O4 -0.5670 56.7020 26.5080 O.3 1 I3P -0.2672
|
| 23 |
+
11 O5 -0.0140 54.9490 28.7810 O.3 1 I3P -0.2672
|
| 24 |
+
12 O6 2.5840 55.0740 29.9100 O.3 1 I3P -0.3858
|
| 25 |
+
13 P1 5.3330 57.8810 29.8540 P.3 1 I3P 0.2013
|
| 26 |
+
14 O11 5.4030 59.2600 29.6600 O.co2 1 I3P -0.5537
|
| 27 |
+
15 O12 5.8470 57.1720 28.7090 O.co2 1 I3P -0.5537
|
| 28 |
+
16 O13 6.0190 57.2350 30.8790 O.co2 1 I3P -0.5537
|
| 29 |
+
17 P4 -1.9800 57.0140 26.2900 P.3 1 I3P 0.2013
|
| 30 |
+
18 O41 -2.7620 56.8830 27.4260 O.co2 1 I3P -0.5537
|
| 31 |
+
19 O42 -1.8490 58.3970 26.0960 O.co2 1 I3P -0.5537
|
| 32 |
+
20 O43 -2.3680 56.6220 25.0320 O.co2 1 I3P -0.5537
|
| 33 |
+
21 P5 -0.3600 53.6560 28.4800 P.3 1 I3P 0.2013
|
| 34 |
+
22 O51 -1.6900 53.6490 28.3100 O.co2 1 I3P -0.5537
|
| 35 |
+
23 O52 0.1900 53.1570 27.2850 O.co2 1 I3P -0.5537
|
| 36 |
+
24 O53 0.2120 52.9030 29.4380 O.co2 1 I3P -0.5537
|
| 37 |
+
25 H1 3.5530 56.6292 28.0574 H 1 I3P 0.0703
|
| 38 |
+
26 H2 3.2304 58.8834 27.6536 H 1 I3P 0.0650
|
| 39 |
+
27 H3 1.9405 57.4097 26.2335 H 1 I3P 0.0650
|
| 40 |
+
28 H4 -0.2195 57.5509 28.3987 H 1 I3P 0.0706
|
| 41 |
+
29 H5 1.5595 55.2574 27.4174 H 1 I3P 0.0706
|
| 42 |
+
30 H6 1.3776 56.7380 30.0893 H 1 I3P 0.0654
|
| 43 |
+
31 H7 1.4848 60.0083 28.6077 H 1 I3P 0.2100
|
| 44 |
+
32 H8 1.4409 59.6681 26.1485 H 1 I3P 0.2100
|
| 45 |
+
33 H9 1.9127 54.5103 30.2764 H 1 I3P 0.2100
|
| 46 |
+
@<TRIPOS>BOND
|
| 47 |
+
1 1 2 1
|
| 48 |
+
2 1 6 1
|
| 49 |
+
3 1 7 1
|
| 50 |
+
4 2 3 1
|
| 51 |
+
5 2 8 1
|
| 52 |
+
6 3 4 1
|
| 53 |
+
7 3 9 1
|
| 54 |
+
8 4 5 1
|
| 55 |
+
9 4 10 1
|
| 56 |
+
10 5 6 1
|
| 57 |
+
11 5 11 1
|
| 58 |
+
12 6 12 1
|
| 59 |
+
13 7 13 1
|
| 60 |
+
14 10 17 1
|
| 61 |
+
15 11 21 1
|
| 62 |
+
16 13 14 ar
|
| 63 |
+
17 13 15 ar
|
| 64 |
+
18 13 16 ar
|
| 65 |
+
19 17 18 ar
|
| 66 |
+
20 17 19 ar
|
| 67 |
+
21 17 20 ar
|
| 68 |
+
22 21 22 ar
|
| 69 |
+
23 21 23 ar
|
| 70 |
+
24 21 24 ar
|
| 71 |
+
25 1 25 1
|
| 72 |
+
26 2 26 1
|
| 73 |
+
27 3 27 1
|
| 74 |
+
28 4 28 1
|
| 75 |
+
29 5 29 1
|
| 76 |
+
30 6 30 1
|
| 77 |
+
31 8 31 1
|
| 78 |
+
32 9 32 1
|
| 79 |
+
33 12 33 1
|
| 80 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 81 |
+
1 I3P 1
|
| 82 |
+
|
1btn/1btn_ligand.sdf
ADDED
|
@@ -0,0 +1,84 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
1btn_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
39 39 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
2.9720 57.1700 28.8190 C 0 0 0 0 0
|
| 6 |
+
2.4020 58.3430 28.1350 C 0 0 0 0 0
|
| 7 |
+
1.4030 57.9360 27.0360 C 0 0 0 0 0
|
| 8 |
+
0.3390 57.0300 27.6070 C 0 0 0 0 0
|
| 9 |
+
1.0100 55.8010 28.2000 C 0 0 0 0 0
|
| 10 |
+
1.9660 56.2270 29.3130 C 0 0 0 0 0
|
| 11 |
+
3.9250 57.5400 29.8890 O 0 0 0 0 0
|
| 12 |
+
1.7800 59.2290 29.0640 O 0 0 0 0 0
|
| 13 |
+
0.7800 59.0900 26.5110 O 0 0 0 0 0
|
| 14 |
+
-0.5670 56.7020 26.5080 O 0 0 0 0 0
|
| 15 |
+
-0.0140 54.9490 28.7810 O 0 0 0 0 0
|
| 16 |
+
2.5840 55.0740 29.9100 O 0 0 0 0 0
|
| 17 |
+
5.3330 57.8810 29.8540 P 0 0 0 0 0
|
| 18 |
+
5.4030 59.2600 29.6600 O 0 0 0 0 0
|
| 19 |
+
5.8470 57.1720 28.7090 O 0 0 0 0 0
|
| 20 |
+
6.0190 57.2350 30.8790 O 0 0 0 0 0
|
| 21 |
+
-1.9800 57.0140 26.2900 P 0 0 0 0 0
|
| 22 |
+
-2.7620 56.8830 27.4260 O 0 0 0 0 0
|
| 23 |
+
-1.8490 58.3970 26.0960 O 0 0 0 0 0
|
| 24 |
+
-2.3680 56.6220 25.0320 O 0 0 0 0 0
|
| 25 |
+
-0.3600 53.6560 28.4800 P 0 0 0 0 0
|
| 26 |
+
-1.6900 53.6490 28.3100 O 0 0 0 0 0
|
| 27 |
+
0.1900 53.1570 27.2850 O 0 0 0 0 0
|
| 28 |
+
0.2120 52.9030 29.4380 O 0 0 0 0 0
|
| 29 |
+
3.5313 56.6461 28.0439 H 0 0 0 0 0
|
| 30 |
+
3.2309 58.8654 27.6573 H 0 0 0 0 0
|
| 31 |
+
1.9456 57.4109 26.2499 H 0 0 0 0 0
|
| 32 |
+
-0.2312 57.4986 28.4091 H 0 0 0 0 0
|
| 33 |
+
1.5590 55.2724 27.4207 H 0 0 0 0 0
|
| 34 |
+
1.3874 56.7419 30.0799 H 0 0 0 0 0
|
| 35 |
+
2.4127 59.4747 29.7429 H 0 0 0 0 0
|
| 36 |
+
1.4479 59.6742 26.1447 H 0 0 0 0 0
|
| 37 |
+
3.1810 55.3569 30.6065 H 0 0 0 0 0
|
| 38 |
+
4.8614 59.5038 28.9058 H 0 0 0 0 0
|
| 39 |
+
5.4477 57.5242 27.9102 H 0 0 0 0 0
|
| 40 |
+
-2.2825 57.2245 28.1843 H 0 0 0 0 0
|
| 41 |
+
-1.5747 58.8098 26.9182 H 0 0 0 0 0
|
| 42 |
+
1.1472 53.1418 27.3565 H 0 0 0 0 0
|
| 43 |
+
1.1634 53.0295 29.4174 H 0 0 0 0 0
|
| 44 |
+
1 2 1 0 0 0
|
| 45 |
+
1 6 1 0 0 0
|
| 46 |
+
1 7 1 0 0 0
|
| 47 |
+
2 3 1 0 0 0
|
| 48 |
+
2 8 1 0 0 0
|
| 49 |
+
3 4 1 0 0 0
|
| 50 |
+
3 9 1 0 0 0
|
| 51 |
+
4 5 1 0 0 0
|
| 52 |
+
4 10 1 0 0 0
|
| 53 |
+
5 6 1 0 0 0
|
| 54 |
+
5 11 1 0 0 0
|
| 55 |
+
6 12 1 0 0 0
|
| 56 |
+
7 13 1 0 0 0
|
| 57 |
+
10 17 1 0 0 0
|
| 58 |
+
11 21 1 0 0 0
|
| 59 |
+
13 14 1 0 0 0
|
| 60 |
+
13 15 1 0 0 0
|
| 61 |
+
13 16 2 0 0 0
|
| 62 |
+
17 18 1 0 0 0
|
| 63 |
+
17 19 1 0 0 0
|
| 64 |
+
17 20 2 0 0 0
|
| 65 |
+
21 22 2 0 0 0
|
| 66 |
+
21 23 1 0 0 0
|
| 67 |
+
21 24 1 0 0 0
|
| 68 |
+
1 25 1 0 0 0
|
| 69 |
+
2 26 1 0 0 0
|
| 70 |
+
3 27 1 0 0 0
|
| 71 |
+
4 28 1 0 0 0
|
| 72 |
+
5 29 1 0 0 0
|
| 73 |
+
6 30 1 0 0 0
|
| 74 |
+
8 31 1 0 0 0
|
| 75 |
+
9 32 1 0 0 0
|
| 76 |
+
12 33 1 0 0 0
|
| 77 |
+
14 34 1 0 0 0
|
| 78 |
+
15 35 1 0 0 0
|
| 79 |
+
18 36 1 0 0 0
|
| 80 |
+
19 37 1 0 0 0
|
| 81 |
+
23 38 1 0 0 0
|
| 82 |
+
24 39 1 0 0 0
|
| 83 |
+
M END
|
| 84 |
+
$$$$
|
1btn/1btn_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
@@ -0,0 +1,867 @@
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|
| 1 |
+
REMARK 1 CREATED WITH OPENMM 8.0, 2023-02-21
|
| 2 |
+
ATOM 1 N MET A 1 4.256 58.030 -0.139 1.00 0.00 N
|
| 3 |
+
ATOM 2 CA MET A 1 3.574 58.855 0.853 1.00 0.00 C
|
| 4 |
+
ATOM 3 C MET A 1 4.524 59.255 1.977 1.00 0.00 C
|
| 5 |
+
ATOM 4 CB MET A 1 2.366 58.115 1.428 1.00 0.00 C
|
| 6 |
+
ATOM 5 O MET A 1 5.279 58.422 2.481 1.00 0.00 O
|
| 7 |
+
ATOM 6 CG MET A 1 1.584 58.920 2.455 1.00 0.00 C
|
| 8 |
+
ATOM 7 SD MET A 1 -0.060 58.191 2.817 1.00 0.00 S
|
| 9 |
+
ATOM 8 CE MET A 1 -0.723 59.444 3.951 1.00 0.00 C
|
| 10 |
+
ATOM 9 N GLU A 2 4.445 60.548 2.364 1.00 0.00 N
|
| 11 |
+
ATOM 10 CA GLU A 2 5.262 61.027 3.476 1.00 0.00 C
|
| 12 |
+
ATOM 11 C GLU A 2 4.570 62.166 4.219 1.00 0.00 C
|
| 13 |
+
ATOM 12 CB GLU A 2 6.635 61.482 2.976 1.00 0.00 C
|
| 14 |
+
ATOM 13 O GLU A 2 3.718 62.855 3.654 1.00 0.00 O
|
| 15 |
+
ATOM 14 CG GLU A 2 6.576 62.614 1.961 1.00 0.00 C
|
| 16 |
+
ATOM 15 CD GLU A 2 7.948 63.055 1.476 1.00 0.00 C
|
| 17 |
+
ATOM 16 OE1 GLU A 2 8.805 62.185 1.203 1.00 0.00 O
|
| 18 |
+
ATOM 17 OE2 GLU A 2 8.166 64.283 1.367 1.00 0.00 O
|
| 19 |
+
ATOM 18 N GLY A 3 4.974 62.297 5.488 1.00 0.00 N
|
| 20 |
+
ATOM 19 CA GLY A 3 4.432 63.347 6.336 1.00 0.00 C
|
| 21 |
+
ATOM 20 C GLY A 3 4.611 63.068 7.817 1.00 0.00 C
|
| 22 |
+
ATOM 21 O GLY A 3 5.073 61.993 8.200 1.00 0.00 O
|
| 23 |
+
ATOM 22 N PHE A 4 4.234 64.069 8.596 1.00 0.00 N
|
| 24 |
+
ATOM 23 CA PHE A 4 4.332 63.959 10.046 1.00 0.00 C
|
| 25 |
+
ATOM 24 C PHE A 4 3.141 63.195 10.613 1.00 0.00 C
|
| 26 |
+
ATOM 25 CB PHE A 4 4.418 65.347 10.688 1.00 0.00 C
|
| 27 |
+
ATOM 26 O PHE A 4 2.006 63.388 10.173 1.00 0.00 O
|
| 28 |
+
ATOM 27 CG PHE A 4 5.786 65.967 10.609 1.00 0.00 C
|
| 29 |
+
ATOM 28 CD1 PHE A 4 6.809 65.537 11.447 1.00 0.00 C
|
| 30 |
+
ATOM 29 CD2 PHE A 4 6.052 66.982 9.698 1.00 0.00 C
|
| 31 |
+
ATOM 30 CE1 PHE A 4 8.077 66.110 11.376 1.00 0.00 C
|
| 32 |
+
ATOM 31 CE2 PHE A 4 7.317 67.559 9.622 1.00 0.00 C
|
| 33 |
+
ATOM 32 CZ PHE A 4 8.327 67.122 10.463 1.00 0.00 C
|
| 34 |
+
ATOM 33 N LEU A 5 3.409 62.362 11.526 1.00 0.00 N
|
| 35 |
+
ATOM 34 CA LEU A 5 2.418 61.709 12.373 1.00 0.00 C
|
| 36 |
+
ATOM 35 C LEU A 5 2.872 61.690 13.827 1.00 0.00 C
|
| 37 |
+
ATOM 36 CB LEU A 5 2.158 60.280 11.888 1.00 0.00 C
|
| 38 |
+
ATOM 37 O LEU A 5 4.074 61.716 14.107 1.00 0.00 O
|
| 39 |
+
ATOM 38 CG LEU A 5 1.469 60.138 10.529 1.00 0.00 C
|
| 40 |
+
ATOM 39 CD1 LEU A 5 1.627 58.717 10.001 1.00 0.00 C
|
| 41 |
+
ATOM 40 CD2 LEU A 5 -0.004 60.515 10.634 1.00 0.00 C
|
| 42 |
+
ATOM 41 N ASN A 6 1.888 61.745 14.685 1.00 0.00 N
|
| 43 |
+
ATOM 42 CA ASN A 6 2.191 61.337 16.053 1.00 0.00 C
|
| 44 |
+
ATOM 43 C ASN A 6 2.182 59.817 16.197 1.00 0.00 C
|
| 45 |
+
ATOM 44 CB ASN A 6 1.202 61.969 17.034 1.00 0.00 C
|
| 46 |
+
ATOM 45 O ASN A 6 1.206 59.159 15.830 1.00 0.00 O
|
| 47 |
+
ATOM 46 CG ASN A 6 1.391 63.467 17.168 1.00 0.00 C
|
| 48 |
+
ATOM 47 ND2 ASN A 6 0.286 64.200 17.243 1.00 0.00 N
|
| 49 |
+
ATOM 48 OD1 ASN A 6 2.520 63.962 17.203 1.00 0.00 O
|
| 50 |
+
ATOM 49 N ARG A 7 3.235 59.333 16.738 1.00 0.00 N
|
| 51 |
+
ATOM 50 CA ARG A 7 3.423 57.886 16.773 1.00 0.00 C
|
| 52 |
+
ATOM 51 C ARG A 7 3.611 57.393 18.204 1.00 0.00 C
|
| 53 |
+
ATOM 52 CB ARG A 7 4.624 57.480 15.917 1.00 0.00 C
|
| 54 |
+
ATOM 53 O ARG A 7 4.305 58.029 18.999 1.00 0.00 O
|
| 55 |
+
ATOM 54 CG ARG A 7 4.884 55.983 15.889 1.00 0.00 C
|
| 56 |
+
ATOM 55 CD ARG A 7 6.253 55.657 15.308 1.00 0.00 C
|
| 57 |
+
ATOM 56 NE ARG A 7 7.328 56.016 16.229 1.00 0.00 N
|
| 58 |
+
ATOM 57 NH1 ARG A 7 9.036 55.417 14.792 1.00 0.00 N
|
| 59 |
+
ATOM 58 NH2 ARG A 7 9.520 56.250 16.872 1.00 0.00 N
|
| 60 |
+
ATOM 59 CZ ARG A 7 8.626 55.893 15.962 1.00 0.00 C
|
| 61 |
+
ATOM 60 N LYS A 8 3.020 56.283 18.477 1.00 0.00 N
|
| 62 |
+
ATOM 61 CA LYS A 8 3.164 55.559 19.736 1.00 0.00 C
|
| 63 |
+
ATOM 62 C LYS A 8 3.430 54.078 19.492 1.00 0.00 C
|
| 64 |
+
ATOM 63 CB LYS A 8 1.914 55.732 20.601 1.00 0.00 C
|
| 65 |
+
ATOM 64 O LYS A 8 2.674 53.414 18.779 1.00 0.00 O
|
| 66 |
+
ATOM 65 CG LYS A 8 2.029 55.114 21.987 1.00 0.00 C
|
| 67 |
+
ATOM 66 CD LYS A 8 0.764 55.336 22.805 1.00 0.00 C
|
| 68 |
+
ATOM 67 CE LYS A 8 0.867 54.693 24.181 1.00 0.00 C
|
| 69 |
+
ATOM 68 NZ LYS A 8 -0.300 55.044 25.045 1.00 0.00 N
|
| 70 |
+
ATOM 69 N HIS A 9 4.548 53.609 20.005 1.00 0.00 N
|
| 71 |
+
ATOM 70 CA HIS A 9 4.861 52.185 19.960 1.00 0.00 C
|
| 72 |
+
ATOM 71 C HIS A 9 4.136 51.427 21.067 1.00 0.00 C
|
| 73 |
+
ATOM 72 CB HIS A 9 6.371 51.964 20.074 1.00 0.00 C
|
| 74 |
+
ATOM 73 O HIS A 9 4.428 51.619 22.251 1.00 0.00 O
|
| 75 |
+
ATOM 74 CG HIS A 9 6.821 50.629 19.572 1.00 0.00 C
|
| 76 |
+
ATOM 75 CD2 HIS A 9 6.116 49.569 19.109 1.00 0.00 C
|
| 77 |
+
ATOM 76 ND1 HIS A 9 8.148 50.265 19.514 1.00 0.00 N
|
| 78 |
+
ATOM 77 CE1 HIS A 9 8.241 49.036 19.034 1.00 0.00 C
|
| 79 |
+
ATOM 78 NE2 HIS A 9 7.022 48.592 18.780 1.00 0.00 N
|
| 80 |
+
ATOM 79 N GLU A 10 3.176 50.521 20.724 1.00 0.00 N
|
| 81 |
+
ATOM 80 CA GLU A 10 2.313 49.858 21.697 1.00 0.00 C
|
| 82 |
+
ATOM 81 C GLU A 10 2.865 48.487 22.081 1.00 0.00 C
|
| 83 |
+
ATOM 82 CB GLU A 10 0.891 49.717 21.147 1.00 0.00 C
|
| 84 |
+
ATOM 83 O GLU A 10 2.928 48.147 23.263 1.00 0.00 O
|
| 85 |
+
ATOM 84 CG GLU A 10 0.073 50.997 21.226 1.00 0.00 C
|
| 86 |
+
ATOM 85 CD GLU A 10 -0.274 51.402 22.650 1.00 0.00 C
|
| 87 |
+
ATOM 86 OE1 GLU A 10 -0.995 50.644 23.338 1.00 0.00 O
|
| 88 |
+
ATOM 87 OE2 GLU A 10 0.179 52.486 23.081 1.00 0.00 O
|
| 89 |
+
ATOM 88 N TRP A 11 3.312 47.779 21.113 1.00 0.00 N
|
| 90 |
+
ATOM 89 CA TRP A 11 3.808 46.423 21.332 1.00 0.00 C
|
| 91 |
+
ATOM 90 C TRP A 11 5.111 46.191 20.573 1.00 0.00 C
|
| 92 |
+
ATOM 91 CB TRP A 11 2.761 45.391 20.903 1.00 0.00 C
|
| 93 |
+
ATOM 92 O TRP A 11 5.241 46.592 19.414 1.00 0.00 O
|
| 94 |
+
ATOM 93 CG TRP A 11 1.490 45.447 21.696 1.00 0.00 C
|
| 95 |
+
ATOM 94 CD1 TRP A 11 0.470 46.347 21.557 1.00 0.00 C
|
| 96 |
+
ATOM 95 CD2 TRP A 11 1.106 44.567 22.756 1.00 0.00 C
|
| 97 |
+
ATOM 96 CE2 TRP A 11 -0.161 44.992 23.215 1.00 0.00 C
|
| 98 |
+
ATOM 97 CE3 TRP A 11 1.710 43.457 23.363 1.00 0.00 C
|
| 99 |
+
ATOM 98 NE1 TRP A 11 -0.525 46.080 22.467 1.00 0.00 N
|
| 100 |
+
ATOM 99 CH2 TRP A 11 -0.222 43.264 24.830 1.00 0.00 C
|
| 101 |
+
ATOM 100 CZ2 TRP A 11 -0.835 44.346 24.254 1.00 0.00 C
|
| 102 |
+
ATOM 101 CZ3 TRP A 11 1.037 42.816 24.397 1.00 0.00 C
|
| 103 |
+
ATOM 102 N GLU A 12 6.056 45.538 21.231 1.00 0.00 N
|
| 104 |
+
ATOM 103 CA GLU A 12 7.335 45.193 20.618 1.00 0.00 C
|
| 105 |
+
ATOM 104 C GLU A 12 7.334 43.753 20.113 1.00 0.00 C
|
| 106 |
+
ATOM 105 CB GLU A 12 8.481 45.402 21.610 1.00 0.00 C
|
| 107 |
+
ATOM 106 O GLU A 12 8.208 43.361 19.337 1.00 0.00 O
|
| 108 |
+
ATOM 107 CG GLU A 12 8.689 46.855 22.012 1.00 0.00 C
|
| 109 |
+
ATOM 108 CD GLU A 12 9.695 47.028 23.139 1.00 0.00 C
|
| 110 |
+
ATOM 109 OE1 GLU A 12 10.077 46.017 23.772 1.00 0.00 O
|
| 111 |
+
ATOM 110 OE2 GLU A 12 10.103 48.183 23.393 1.00 0.00 O
|
| 112 |
+
ATOM 111 N ALA A 13 6.397 43.005 20.547 1.00 0.00 N
|
| 113 |
+
ATOM 112 CA ALA A 13 6.169 41.622 20.135 1.00 0.00 C
|
| 114 |
+
ATOM 113 C ALA A 13 4.775 41.152 20.540 1.00 0.00 C
|
| 115 |
+
ATOM 114 CB ALA A 13 7.232 40.706 20.736 1.00 0.00 C
|
| 116 |
+
ATOM 115 O ALA A 13 4.032 41.885 21.197 1.00 0.00 O
|
| 117 |
+
ATOM 116 N HIS A 14 4.296 39.956 20.103 1.00 0.00 N
|
| 118 |
+
ATOM 117 CA HIS A 14 2.942 39.450 20.310 1.00 0.00 C
|
| 119 |
+
ATOM 118 C HIS A 14 2.604 39.372 21.794 1.00 0.00 C
|
| 120 |
+
ATOM 119 CB HIS A 14 2.780 38.074 19.661 1.00 0.00 C
|
| 121 |
+
ATOM 120 O HIS A 14 1.455 39.587 22.185 1.00 0.00 O
|
| 122 |
+
ATOM 121 CG HIS A 14 2.612 38.126 18.177 1.00 0.00 C
|
| 123 |
+
ATOM 122 CD2 HIS A 14 3.245 37.455 17.186 1.00 0.00 C
|
| 124 |
+
ATOM 123 ND1 HIS A 14 1.699 38.954 17.559 1.00 0.00 N
|
| 125 |
+
ATOM 124 CE1 HIS A 14 1.776 38.787 16.250 1.00 0.00 C
|
| 126 |
+
ATOM 125 NE2 HIS A 14 2.706 37.883 15.997 1.00 0.00 N
|
| 127 |
+
ATOM 126 N ASN A 15 3.436 39.604 22.603 1.00 0.00 N
|
| 128 |
+
ATOM 127 CA ASN A 15 3.148 39.496 24.030 1.00 0.00 C
|
| 129 |
+
ATOM 128 C ASN A 15 4.073 40.384 24.857 1.00 0.00 C
|
| 130 |
+
ATOM 129 CB ASN A 15 3.257 38.040 24.490 1.00 0.00 C
|
| 131 |
+
ATOM 130 O ASN A 15 4.256 40.153 26.053 1.00 0.00 O
|
| 132 |
+
ATOM 131 CG ASN A 15 2.181 37.156 23.893 1.00 0.00 C
|
| 133 |
+
ATOM 132 ND2 ASN A 15 2.496 35.879 23.712 1.00 0.00 N
|
| 134 |
+
ATOM 133 OD1 ASN A 15 1.075 37.617 23.595 1.00 0.00 O
|
| 135 |
+
ATOM 134 N LYS A 16 4.643 41.322 24.239 1.00 0.00 N
|
| 136 |
+
ATOM 135 CA LYS A 16 5.529 42.229 24.963 1.00 0.00 C
|
| 137 |
+
ATOM 136 C LYS A 16 5.214 43.685 24.631 1.00 0.00 C
|
| 138 |
+
ATOM 137 CB LYS A 16 6.992 41.923 24.640 1.00 0.00 C
|
| 139 |
+
ATOM 138 O LYS A 16 5.426 44.131 23.501 1.00 0.00 O
|
| 140 |
+
ATOM 139 CG LYS A 16 7.988 42.710 25.478 1.00 0.00 C
|
| 141 |
+
ATOM 140 CD LYS A 16 9.423 42.304 25.167 1.00 0.00 C
|
| 142 |
+
ATOM 141 CE LYS A 16 10.423 43.110 25.985 1.00 0.00 C
|
| 143 |
+
ATOM 142 NZ LYS A 16 11.833 42.795 25.605 1.00 0.00 N
|
| 144 |
+
ATOM 143 N LYS A 17 4.682 44.321 25.547 1.00 0.00 N
|
| 145 |
+
ATOM 144 CA LYS A 17 4.426 45.750 25.399 1.00 0.00 C
|
| 146 |
+
ATOM 145 C LYS A 17 5.727 46.526 25.217 1.00 0.00 C
|
| 147 |
+
ATOM 146 CB LYS A 17 3.661 46.286 26.611 1.00 0.00 C
|
| 148 |
+
ATOM 147 O LYS A 17 6.771 46.128 25.736 1.00 0.00 O
|
| 149 |
+
ATOM 148 CG LYS A 17 2.215 45.819 26.687 1.00 0.00 C
|
| 150 |
+
ATOM 149 CD LYS A 17 1.477 46.470 27.849 1.00 0.00 C
|
| 151 |
+
ATOM 150 CE LYS A 17 0.037 45.984 27.941 1.00 0.00 C
|
| 152 |
+
ATOM 151 NZ LYS A 17 -0.679 46.591 29.103 1.00 0.00 N
|
| 153 |
+
ATOM 152 N ALA A 18 5.581 47.620 24.548 1.00 0.00 N
|
| 154 |
+
ATOM 153 CA ALA A 18 6.755 48.471 24.371 1.00 0.00 C
|
| 155 |
+
ATOM 154 C ALA A 18 7.172 49.111 25.692 1.00 0.00 C
|
| 156 |
+
ATOM 155 CB ALA A 18 6.480 49.547 23.324 1.00 0.00 C
|
| 157 |
+
ATOM 156 O ALA A 18 6.326 49.413 26.537 1.00 0.00 O
|
| 158 |
+
ATOM 157 N SER A 19 8.481 49.275 25.898 1.00 0.00 N
|
| 159 |
+
ATOM 158 CA SER A 19 9.011 49.857 27.127 1.00 0.00 C
|
| 160 |
+
ATOM 159 C SER A 19 8.605 51.320 27.265 1.00 0.00 C
|
| 161 |
+
ATOM 160 CB SER A 19 10.536 49.736 27.164 1.00 0.00 C
|
| 162 |
+
ATOM 161 O SER A 19 8.366 51.801 28.374 1.00 0.00 O
|
| 163 |
+
ATOM 162 OG SER A 19 11.118 50.369 26.037 1.00 0.00 O
|
| 164 |
+
ATOM 163 N SER A 20 8.608 52.004 26.183 1.00 0.00 N
|
| 165 |
+
ATOM 164 CA SER A 20 8.122 53.379 26.135 1.00 0.00 C
|
| 166 |
+
ATOM 165 C SER A 20 6.909 53.506 25.220 1.00 0.00 C
|
| 167 |
+
ATOM 166 CB SER A 20 9.229 54.323 25.663 1.00 0.00 C
|
| 168 |
+
ATOM 167 O SER A 20 6.985 53.187 24.032 1.00 0.00 O
|
| 169 |
+
ATOM 168 OG SER A 20 8.737 55.645 25.527 1.00 0.00 O
|
| 170 |
+
ATOM 169 N ARG A 21 5.814 53.918 25.767 1.00 0.00 N
|
| 171 |
+
ATOM 170 CA ARG A 21 4.582 54.034 24.994 1.00 0.00 C
|
| 172 |
+
ATOM 171 C ARG A 21 4.072 55.472 24.986 1.00 0.00 C
|
| 173 |
+
ATOM 172 CB ARG A 21 3.506 53.100 25.553 1.00 0.00 C
|
| 174 |
+
ATOM 173 O ARG A 21 2.879 55.713 25.177 1.00 0.00 O
|
| 175 |
+
ATOM 174 CG ARG A 21 3.830 51.623 25.394 1.00 0.00 C
|
| 176 |
+
ATOM 175 CD ARG A 21 2.723 50.740 25.953 1.00 0.00 C
|
| 177 |
+
ATOM 176 NE ARG A 21 2.617 50.863 27.404 1.00 0.00 N
|
| 178 |
+
ATOM 177 NH1 ARG A 21 0.653 49.658 27.571 1.00 0.00 N
|
| 179 |
+
ATOM 178 NH2 ARG A 21 1.638 50.518 29.453 1.00 0.00 N
|
| 180 |
+
ATOM 179 CZ ARG A 21 1.636 50.347 28.139 1.00 0.00 C
|
| 181 |
+
ATOM 180 N SER A 22 4.974 56.390 24.839 1.00 0.00 N
|
| 182 |
+
ATOM 181 CA SER A 22 4.644 57.805 24.705 1.00 0.00 C
|
| 183 |
+
ATOM 182 C SER A 22 4.484 58.200 23.241 1.00 0.00 C
|
| 184 |
+
ATOM 183 CB SER A 22 5.720 58.672 25.360 1.00 0.00 C
|
| 185 |
+
ATOM 184 O SER A 22 5.028 57.541 22.352 1.00 0.00 O
|
| 186 |
+
ATOM 185 OG SER A 22 6.991 58.415 24.786 1.00 0.00 O
|
| 187 |
+
ATOM 186 N TRP A 23 3.797 59.259 23.046 1.00 0.00 N
|
| 188 |
+
ATOM 187 CA TRP A 23 3.600 59.778 21.695 1.00 0.00 C
|
| 189 |
+
ATOM 188 C TRP A 23 4.771 60.659 21.274 1.00 0.00 C
|
| 190 |
+
ATOM 189 CB TRP A 23 2.292 60.568 21.610 1.00 0.00 C
|
| 191 |
+
ATOM 190 O TRP A 23 5.211 61.524 22.036 1.00 0.00 O
|
| 192 |
+
ATOM 191 CG TRP A 23 1.060 59.725 21.754 1.00 0.00 C
|
| 193 |
+
ATOM 192 CD1 TRP A 23 0.401 59.423 22.913 1.00 0.00 C
|
| 194 |
+
ATOM 193 CD2 TRP A 23 0.342 59.074 20.702 1.00 0.00 C
|
| 195 |
+
ATOM 194 CE2 TRP A 23 -0.743 58.393 21.296 1.00 0.00 C
|
| 196 |
+
ATOM 195 CE3 TRP A 23 0.512 59.000 19.313 1.00 0.00 C
|
| 197 |
+
ATOM 196 NE1 TRP A 23 -0.685 58.621 22.645 1.00 0.00 N
|
| 198 |
+
ATOM 197 CH2 TRP A 23 -1.468 57.591 19.190 1.00 0.00 C
|
| 199 |
+
ATOM 198 CZ2 TRP A 23 -1.656 57.646 20.547 1.00 0.00 C
|
| 200 |
+
ATOM 199 CZ3 TRP A 23 -0.398 58.256 18.570 1.00 0.00 C
|
| 201 |
+
ATOM 200 N HIS A 24 5.192 60.420 20.119 1.00 0.00 N
|
| 202 |
+
ATOM 201 CA HIS A 24 6.244 61.229 19.515 1.00 0.00 C
|
| 203 |
+
ATOM 202 C HIS A 24 5.857 61.676 18.109 1.00 0.00 C
|
| 204 |
+
ATOM 203 CB HIS A 24 7.562 60.452 19.475 1.00 0.00 C
|
| 205 |
+
ATOM 204 O HIS A 24 5.299 60.895 17.336 1.00 0.00 O
|
| 206 |
+
ATOM 205 CG HIS A 24 8.062 60.049 20.825 1.00 0.00 C
|
| 207 |
+
ATOM 206 CD2 HIS A 24 8.434 60.794 21.894 1.00 0.00 C
|
| 208 |
+
ATOM 207 ND1 HIS A 24 8.232 58.733 21.194 1.00 0.00 N
|
| 209 |
+
ATOM 208 CE1 HIS A 24 8.685 58.684 22.435 1.00 0.00 C
|
| 210 |
+
ATOM 209 NE2 HIS A 24 8.817 59.922 22.883 1.00 0.00 N
|
| 211 |
+
ATOM 210 N ASN A 25 6.170 62.972 17.906 1.00 0.00 N
|
| 212 |
+
ATOM 211 CA ASN A 25 6.031 63.469 16.542 1.00 0.00 C
|
| 213 |
+
ATOM 212 C ASN A 25 7.185 63.010 15.658 1.00 0.00 C
|
| 214 |
+
ATOM 213 CB ASN A 25 5.930 64.996 16.535 1.00 0.00 C
|
| 215 |
+
ATOM 214 O ASN A 25 8.349 63.295 15.949 1.00 0.00 O
|
| 216 |
+
ATOM 215 CG ASN A 25 5.663 65.558 15.153 1.00 0.00 C
|
| 217 |
+
ATOM 216 ND2 ASN A 25 4.408 65.501 14.722 1.00 0.00 N
|
| 218 |
+
ATOM 217 OD1 ASN A 25 6.577 66.038 14.478 1.00 0.00 O
|
| 219 |
+
ATOM 218 N VAL A 26 6.875 62.272 14.538 1.00 0.00 N
|
| 220 |
+
ATOM 219 CA VAL A 26 7.898 61.755 13.636 1.00 0.00 C
|
| 221 |
+
ATOM 220 C VAL A 26 7.495 62.025 12.188 1.00 0.00 C
|
| 222 |
+
ATOM 221 CB VAL A 26 8.133 60.243 13.850 1.00 0.00 C
|
| 223 |
+
ATOM 222 O VAL A 26 6.309 62.156 11.881 1.00 0.00 O
|
| 224 |
+
ATOM 223 CG1 VAL A 26 8.662 59.974 15.257 1.00 0.00 C
|
| 225 |
+
ATOM 224 CG2 VAL A 26 6.843 59.463 13.604 1.00 0.00 C
|
| 226 |
+
ATOM 225 N TYR A 27 8.493 62.148 11.362 1.00 0.00 N
|
| 227 |
+
ATOM 226 CA TYR A 27 8.289 62.218 9.919 1.00 0.00 C
|
| 228 |
+
ATOM 227 C TYR A 27 8.343 60.829 9.293 1.00 0.00 C
|
| 229 |
+
ATOM 228 CB TYR A 27 9.339 63.123 9.270 1.00 0.00 C
|
| 230 |
+
ATOM 229 O TYR A 27 9.384 60.168 9.323 1.00 0.00 O
|
| 231 |
+
ATOM 230 CG TYR A 27 9.052 63.447 7.825 1.00 0.00 C
|
| 232 |
+
ATOM 231 CD1 TYR A 27 8.094 64.400 7.481 1.00 0.00 C
|
| 233 |
+
ATOM 232 CD2 TYR A 27 9.736 62.803 6.800 1.00 0.00 C
|
| 234 |
+
ATOM 233 CE1 TYR A 27 7.825 64.700 6.150 1.00 0.00 C
|
| 235 |
+
ATOM 234 CE2 TYR A 27 9.474 63.096 5.465 1.00 0.00 C
|
| 236 |
+
ATOM 235 OH TYR A 27 8.255 64.339 3.832 1.00 0.00 O
|
| 237 |
+
ATOM 236 CZ TYR A 27 8.519 64.045 5.151 1.00 0.00 C
|
| 238 |
+
ATOM 237 N CYS A 28 7.215 60.372 8.673 1.00 0.00 N
|
| 239 |
+
ATOM 238 CA CYS A 28 7.081 59.021 8.139 1.00 0.00 C
|
| 240 |
+
ATOM 239 C CYS A 28 7.225 59.017 6.622 1.00 0.00 C
|
| 241 |
+
ATOM 240 CB CYS A 28 5.732 58.421 8.534 1.00 0.00 C
|
| 242 |
+
ATOM 241 O CYS A 28 6.719 59.913 5.943 1.00 0.00 O
|
| 243 |
+
ATOM 242 SG CYS A 28 5.459 58.354 10.318 1.00 0.00 S
|
| 244 |
+
ATOM 243 N VAL A 29 7.911 57.999 6.145 1.00 0.00 N
|
| 245 |
+
ATOM 244 CA VAL A 29 8.073 57.844 4.703 1.00 0.00 C
|
| 246 |
+
ATOM 245 C VAL A 29 7.786 56.398 4.303 1.00 0.00 C
|
| 247 |
+
ATOM 246 CB VAL A 29 9.491 58.253 4.245 1.00 0.00 C
|
| 248 |
+
ATOM 247 O VAL A 29 8.401 55.468 4.831 1.00 0.00 O
|
| 249 |
+
ATOM 248 CG1 VAL A 29 9.637 58.089 2.733 1.00 0.00 C
|
| 250 |
+
ATOM 249 CG2 VAL A 29 9.791 59.692 4.661 1.00 0.00 C
|
| 251 |
+
ATOM 250 N ILE A 30 6.863 56.237 3.416 1.00 0.00 N
|
| 252 |
+
ATOM 251 CA ILE A 30 6.593 54.922 2.846 1.00 0.00 C
|
| 253 |
+
ATOM 252 C ILE A 30 7.308 54.786 1.503 1.00 0.00 C
|
| 254 |
+
ATOM 253 CB ILE A 30 5.077 54.682 2.673 1.00 0.00 C
|
| 255 |
+
ATOM 254 O ILE A 30 7.115 55.609 0.604 1.00 0.00 O
|
| 256 |
+
ATOM 255 CG1 ILE A 30 4.379 54.675 4.038 1.00 0.00 C
|
| 257 |
+
ATOM 256 CG2 ILE A 30 4.820 53.373 1.920 1.00 0.00 C
|
| 258 |
+
ATOM 257 CD1 ILE A 30 2.862 54.566 3.957 1.00 0.00 C
|
| 259 |
+
ATOM 258 N ASN A 31 8.190 53.784 1.464 1.00 0.00 N
|
| 260 |
+
ATOM 259 CA ASN A 31 8.915 53.437 0.247 1.00 0.00 C
|
| 261 |
+
ATOM 260 C ASN A 31 9.145 51.932 0.143 1.00 0.00 C
|
| 262 |
+
ATOM 261 CB ASN A 31 10.248 54.184 0.184 1.00 0.00 C
|
| 263 |
+
ATOM 262 O ASN A 31 9.596 51.301 1.100 1.00 0.00 O
|
| 264 |
+
ATOM 263 CG ASN A 31 10.954 54.007 -1.146 1.00 0.00 C
|
| 265 |
+
ATOM 264 ND2 ASN A 31 12.201 54.458 -1.220 1.00 0.00 N
|
| 266 |
+
ATOM 265 OD1 ASN A 31 10.383 53.470 -2.099 1.00 0.00 O
|
| 267 |
+
ATOM 266 N ASN A 32 8.862 51.295 -1.093 1.00 0.00 N
|
| 268 |
+
ATOM 267 CA ASN A 32 9.209 49.899 -1.344 1.00 0.00 C
|
| 269 |
+
ATOM 268 C ASN A 32 8.662 48.981 -0.254 1.00 0.00 C
|
| 270 |
+
ATOM 269 CB ASN A 32 10.726 49.737 -1.463 1.00 0.00 C
|
| 271 |
+
ATOM 270 O ASN A 32 9.404 48.180 0.319 1.00 0.00 O
|
| 272 |
+
ATOM 271 CG ASN A 32 11.298 50.455 -2.670 1.00 0.00 C
|
| 273 |
+
ATOM 272 ND2 ASN A 32 12.539 50.911 -2.556 1.00 0.00 N
|
| 274 |
+
ATOM 273 OD1 ASN A 32 10.628 50.599 -3.696 1.00 0.00 O
|
| 275 |
+
ATOM 274 N GLN A 33 7.454 49.145 0.165 1.00 0.00 N
|
| 276 |
+
ATOM 275 CA GLN A 33 6.724 48.322 1.125 1.00 0.00 C
|
| 277 |
+
ATOM 276 C GLN A 33 7.312 48.461 2.527 1.00 0.00 C
|
| 278 |
+
ATOM 277 CB GLN A 33 6.736 46.855 0.693 1.00 0.00 C
|
| 279 |
+
ATOM 278 O GLN A 33 7.266 47.518 3.320 1.00 0.00 O
|
| 280 |
+
ATOM 279 CG GLN A 33 5.944 46.583 -0.579 1.00 0.00 C
|
| 281 |
+
ATOM 280 CD GLN A 33 5.855 45.105 -0.909 1.00 0.00 C
|
| 282 |
+
ATOM 281 NE2 GLN A 33 5.210 44.784 -2.026 1.00 0.00 N
|
| 283 |
+
ATOM 282 OE1 GLN A 33 6.362 44.257 -0.167 1.00 0.00 O
|
| 284 |
+
ATOM 283 N GLU A 34 8.080 49.501 2.743 1.00 0.00 N
|
| 285 |
+
ATOM 284 CA GLU A 34 8.632 49.810 4.059 1.00 0.00 C
|
| 286 |
+
ATOM 285 C GLU A 34 8.197 51.195 4.529 1.00 0.00 C
|
| 287 |
+
ATOM 286 CB GLU A 34 10.159 49.718 4.037 1.00 0.00 C
|
| 288 |
+
ATOM 287 O GLU A 34 7.869 52.059 3.712 1.00 0.00 O
|
| 289 |
+
ATOM 288 CG GLU A 34 10.687 48.339 3.667 1.00 0.00 C
|
| 290 |
+
ATOM 289 CD GLU A 34 12.205 48.278 3.595 1.00 0.00 C
|
| 291 |
+
ATOM 290 OE1 GLU A 34 12.843 49.317 3.315 1.00 0.00 O
|
| 292 |
+
ATOM 291 OE2 GLU A 34 12.762 47.179 3.821 1.00 0.00 O
|
| 293 |
+
ATOM 292 N MET A 35 8.146 51.319 5.758 1.00 0.00 N
|
| 294 |
+
ATOM 293 CA MET A 35 7.894 52.615 6.384 1.00 0.00 C
|
| 295 |
+
ATOM 294 C MET A 35 9.068 53.030 7.267 1.00 0.00 C
|
| 296 |
+
ATOM 295 CB MET A 35 6.608 52.572 7.211 1.00 0.00 C
|
| 297 |
+
ATOM 296 O MET A 35 9.465 52.289 8.167 1.00 0.00 O
|
| 298 |
+
ATOM 297 CG MET A 35 6.225 53.912 7.818 1.00 0.00 C
|
| 299 |
+
ATOM 298 SD MET A 35 4.629 53.845 8.721 1.00 0.00 S
|
| 300 |
+
ATOM 299 CE MET A 35 4.384 55.607 9.071 1.00 0.00 C
|
| 301 |
+
ATOM 300 N GLY A 36 9.679 54.121 6.991 1.00 0.00 N
|
| 302 |
+
ATOM 301 CA GLY A 36 10.755 54.707 7.775 1.00 0.00 C
|
| 303 |
+
ATOM 302 C GLY A 36 10.298 55.860 8.648 1.00 0.00 C
|
| 304 |
+
ATOM 303 O GLY A 36 9.307 56.525 8.338 1.00 0.00 O
|
| 305 |
+
ATOM 304 N PHE A 37 11.024 56.098 9.718 1.00 0.00 N
|
| 306 |
+
ATOM 305 CA PHE A 37 10.750 57.168 10.669 1.00 0.00 C
|
| 307 |
+
ATOM 306 C PHE A 37 11.938 58.117 10.773 1.00 0.00 C
|
| 308 |
+
ATOM 307 CB PHE A 37 10.416 56.591 12.048 1.00 0.00 C
|
| 309 |
+
ATOM 308 O PHE A 37 13.078 57.677 10.941 1.00 0.00 O
|
| 310 |
+
ATOM 309 CG PHE A 37 9.369 55.512 12.017 1.00 0.00 C
|
| 311 |
+
ATOM 310 CD1 PHE A 37 8.040 55.820 11.750 1.00 0.00 C
|
| 312 |
+
ATOM 311 CD2 PHE A 37 9.713 54.187 12.256 1.00 0.00 C
|
| 313 |
+
ATOM 312 CE1 PHE A 37 7.069 54.822 11.720 1.00 0.00 C
|
| 314 |
+
ATOM 313 CE2 PHE A 37 8.747 53.185 12.228 1.00 0.00 C
|
| 315 |
+
ATOM 314 CZ PHE A 37 7.425 53.505 11.961 1.00 0.00 C
|
| 316 |
+
ATOM 315 N TYR A 38 11.695 59.371 10.692 1.00 0.00 N
|
| 317 |
+
ATOM 316 CA TYR A 38 12.729 60.400 10.696 1.00 0.00 C
|
| 318 |
+
ATOM 317 C TYR A 38 12.316 61.584 11.561 1.00 0.00 C
|
| 319 |
+
ATOM 318 CB TYR A 38 13.022 60.874 9.269 1.00 0.00 C
|
| 320 |
+
ATOM 319 O TYR A 38 11.146 61.714 11.929 1.00 0.00 O
|
| 321 |
+
ATOM 320 CG TYR A 38 13.290 59.749 8.298 1.00 0.00 C
|
| 322 |
+
ATOM 321 CD1 TYR A 38 14.590 59.312 8.051 1.00 0.00 C
|
| 323 |
+
ATOM 322 CD2 TYR A 38 12.246 59.121 7.627 1.00 0.00 C
|
| 324 |
+
ATOM 323 CE1 TYR A 38 14.843 58.277 7.156 1.00 0.00 C
|
| 325 |
+
ATOM 324 CE2 TYR A 38 12.487 58.086 6.730 1.00 0.00 C
|
| 326 |
+
ATOM 325 OH TYR A 38 14.030 56.646 5.617 1.00 0.00 O
|
| 327 |
+
ATOM 326 CZ TYR A 38 13.786 57.671 6.502 1.00 0.00 C
|
| 328 |
+
ATOM 327 N LYS A 39 13.291 62.435 11.875 1.00 0.00 N
|
| 329 |
+
ATOM 328 CA LYS A 39 12.997 63.638 12.648 1.00 0.00 C
|
| 330 |
+
ATOM 329 C LYS A 39 12.207 64.646 11.818 1.00 0.00 C
|
| 331 |
+
ATOM 330 CB LYS A 39 14.290 64.277 13.157 1.00 0.00 C
|
| 332 |
+
ATOM 331 O LYS A 39 11.303 65.307 12.331 1.00 0.00 O
|
| 333 |
+
ATOM 332 CG LYS A 39 14.072 65.478 14.064 1.00 0.00 C
|
| 334 |
+
ATOM 333 CD LYS A 39 15.391 66.032 14.588 1.00 0.00 C
|
| 335 |
+
ATOM 334 CE LYS A 39 15.180 67.294 15.414 1.00 0.00 C
|
| 336 |
+
ATOM 335 NZ LYS A 39 16.472 67.850 15.915 1.00 0.00 N
|
| 337 |
+
ATOM 336 N ASP A 40 12.567 64.788 10.576 1.00 0.00 N
|
| 338 |
+
ATOM 337 CA ASP A 40 11.943 65.722 9.645 1.00 0.00 C
|
| 339 |
+
ATOM 338 C ASP A 40 12.249 65.343 8.198 1.00 0.00 C
|
| 340 |
+
ATOM 339 CB ASP A 40 12.412 67.151 9.924 1.00 0.00 C
|
| 341 |
+
ATOM 340 O ASP A 40 12.947 64.358 7.943 1.00 0.00 O
|
| 342 |
+
ATOM 341 CG ASP A 40 13.923 67.295 9.898 1.00 0.00 C
|
| 343 |
+
ATOM 342 OD1 ASP A 40 14.591 66.575 9.125 1.00 0.00 O
|
| 344 |
+
ATOM 343 OD2 ASP A 40 14.451 68.136 10.659 1.00 0.00 O
|
| 345 |
+
ATOM 344 N ALA A 41 11.749 66.147 7.292 1.00 0.00 N
|
| 346 |
+
ATOM 345 CA ALA A 41 11.912 65.867 5.867 1.00 0.00 C
|
| 347 |
+
ATOM 346 C ALA A 41 13.385 65.897 5.467 1.00 0.00 C
|
| 348 |
+
ATOM 347 CB ALA A 41 11.117 66.871 5.034 1.00 0.00 C
|
| 349 |
+
ATOM 348 O ALA A 41 13.823 65.103 4.631 1.00 0.00 O
|
| 350 |
+
ATOM 349 N LYS A 42 14.061 66.764 6.060 1.00 0.00 N
|
| 351 |
+
ATOM 350 CA LYS A 42 15.487 66.876 5.764 1.00 0.00 C
|
| 352 |
+
ATOM 351 C LYS A 42 16.237 65.617 6.190 1.00 0.00 C
|
| 353 |
+
ATOM 352 CB LYS A 42 16.084 68.101 6.458 1.00 0.00 C
|
| 354 |
+
ATOM 353 O LYS A 42 17.076 65.108 5.445 1.00 0.00 O
|
| 355 |
+
ATOM 354 CG LYS A 42 17.536 68.373 6.094 1.00 0.00 C
|
| 356 |
+
ATOM 355 CD LYS A 42 18.069 69.610 6.804 1.00 0.00 C
|
| 357 |
+
ATOM 356 CE LYS A 42 19.532 69.863 6.466 1.00 0.00 C
|
| 358 |
+
ATOM 357 NZ LYS A 42 20.058 71.078 7.158 1.00 0.00 N
|
| 359 |
+
ATOM 358 N SER A 43 16.088 65.199 7.402 1.00 0.00 N
|
| 360 |
+
ATOM 359 CA SER A 43 16.665 63.947 7.880 1.00 0.00 C
|
| 361 |
+
ATOM 360 C SER A 43 16.264 62.776 6.988 1.00 0.00 C
|
| 362 |
+
ATOM 361 CB SER A 43 16.232 63.672 9.321 1.00 0.00 C
|
| 363 |
+
ATOM 362 O SER A 43 17.070 61.882 6.728 1.00 0.00 O
|
| 364 |
+
ATOM 363 OG SER A 43 16.714 64.682 10.192 1.00 0.00 O
|
| 365 |
+
ATOM 364 N ALA A 44 15.031 62.740 6.484 1.00 0.00 N
|
| 366 |
+
ATOM 365 CA ALA A 44 14.576 61.697 5.569 1.00 0.00 C
|
| 367 |
+
ATOM 366 C ALA A 44 15.356 61.740 4.258 1.00 0.00 C
|
| 368 |
+
ATOM 367 CB ALA A 44 13.080 61.840 5.300 1.00 0.00 C
|
| 369 |
+
ATOM 368 O ALA A 44 15.785 60.701 3.749 1.00 0.00 O
|
| 370 |
+
ATOM 369 N ALA A 45 15.550 62.960 3.830 1.00 0.00 N
|
| 371 |
+
ATOM 370 CA ALA A 45 16.282 63.134 2.578 1.00 0.00 C
|
| 372 |
+
ATOM 371 C ALA A 45 17.741 62.714 2.733 1.00 0.00 C
|
| 373 |
+
ATOM 372 CB ALA A 45 16.196 64.584 2.109 1.00 0.00 C
|
| 374 |
+
ATOM 373 O ALA A 45 18.343 62.184 1.796 1.00 0.00 O
|
| 375 |
+
ATOM 374 N SER A 46 18.320 62.792 3.912 1.00 0.00 N
|
| 376 |
+
ATOM 375 CA SER A 46 19.713 62.469 4.205 1.00 0.00 C
|
| 377 |
+
ATOM 376 C SER A 46 19.858 61.024 4.671 1.00 0.00 C
|
| 378 |
+
ATOM 377 CB SER A 46 20.272 63.415 5.268 1.00 0.00 C
|
| 379 |
+
ATOM 378 O SER A 46 20.975 60.542 4.872 1.00 0.00 O
|
| 380 |
+
ATOM 379 OG SER A 46 20.228 64.759 4.818 1.00 0.00 O
|
| 381 |
+
ATOM 380 N GLY A 47 18.745 60.330 4.856 1.00 0.00 N
|
| 382 |
+
ATOM 381 CA GLY A 47 18.787 58.940 5.280 1.00 0.00 C
|
| 383 |
+
ATOM 382 C GLY A 47 19.152 58.773 6.743 1.00 0.00 C
|
| 384 |
+
ATOM 383 O GLY A 47 19.699 57.741 7.139 1.00 0.00 O
|
| 385 |
+
ATOM 384 N ILE A 48 18.965 59.859 7.591 1.00 0.00 N
|
| 386 |
+
ATOM 385 CA ILE A 48 19.250 59.792 9.020 1.00 0.00 C
|
| 387 |
+
ATOM 386 C ILE A 48 17.991 59.378 9.777 1.00 0.00 C
|
| 388 |
+
ATOM 387 CB ILE A 48 19.780 61.140 9.556 1.00 0.00 C
|
| 389 |
+
ATOM 388 O ILE A 48 17.060 60.173 9.928 1.00 0.00 O
|
| 390 |
+
ATOM 389 CG1 ILE A 48 21.038 61.562 8.788 1.00 0.00 C
|
| 391 |
+
ATOM 390 CG2 ILE A 48 20.059 61.051 11.059 1.00 0.00 C
|
| 392 |
+
ATOM 391 CD1 ILE A 48 21.488 62.988 9.073 1.00 0.00 C
|
| 393 |
+
ATOM 392 N PRO A 49 17.955 58.162 10.284 1.00 0.00 N
|
| 394 |
+
ATOM 393 CA PRO A 49 16.718 57.671 10.896 1.00 0.00 C
|
| 395 |
+
ATOM 394 C PRO A 49 16.452 58.287 12.267 1.00 0.00 C
|
| 396 |
+
ATOM 395 CB PRO A 49 16.958 56.163 11.013 1.00 0.00 C
|
| 397 |
+
ATOM 396 O PRO A 49 17.382 58.747 12.932 1.00 0.00 O
|
| 398 |
+
ATOM 397 CG PRO A 49 18.444 56.019 11.089 1.00 0.00 C
|
| 399 |
+
ATOM 398 CD PRO A 49 19.073 57.129 10.298 1.00 0.00 C
|
| 400 |
+
ATOM 399 N TYR A 50 15.212 58.346 12.647 1.00 0.00 N
|
| 401 |
+
ATOM 400 CA TYR A 50 14.774 58.772 13.972 1.00 0.00 C
|
| 402 |
+
ATOM 401 C TYR A 50 15.321 57.846 15.052 1.00 0.00 C
|
| 403 |
+
ATOM 402 CB TYR A 50 13.244 58.814 14.045 1.00 0.00 C
|
| 404 |
+
ATOM 403 O TYR A 50 14.911 56.687 15.150 1.00 0.00 O
|
| 405 |
+
ATOM 404 CG TYR A 50 12.715 59.416 15.325 1.00 0.00 C
|
| 406 |
+
ATOM 405 CD1 TYR A 50 12.861 60.776 15.590 1.00 0.00 C
|
| 407 |
+
ATOM 406 CD2 TYR A 50 12.068 58.627 16.269 1.00 0.00 C
|
| 408 |
+
ATOM 407 CE1 TYR A 50 12.377 61.334 16.769 1.00 0.00 C
|
| 409 |
+
ATOM 408 CE2 TYR A 50 11.580 59.175 17.451 1.00 0.00 C
|
| 410 |
+
ATOM 409 OH TYR A 50 11.256 61.074 18.858 1.00 0.00 O
|
| 411 |
+
ATOM 410 CZ TYR A 50 11.738 60.527 17.691 1.00 0.00 C
|
| 412 |
+
ATOM 411 N HIS A 51 16.309 58.235 15.884 1.00 0.00 N
|
| 413 |
+
ATOM 412 CA HIS A 51 16.914 57.498 16.988 1.00 0.00 C
|
| 414 |
+
ATOM 413 C HIS A 51 17.473 56.159 16.517 1.00 0.00 C
|
| 415 |
+
ATOM 414 CB HIS A 51 15.894 57.277 18.107 1.00 0.00 C
|
| 416 |
+
ATOM 415 O HIS A 51 17.291 55.138 17.182 1.00 0.00 O
|
| 417 |
+
ATOM 416 CG HIS A 51 15.442 58.541 18.765 1.00 0.00 C
|
| 418 |
+
ATOM 417 CD2 HIS A 51 15.851 59.822 18.606 1.00 0.00 C
|
| 419 |
+
ATOM 418 ND1 HIS A 51 14.449 58.568 19.720 1.00 0.00 N
|
| 420 |
+
ATOM 419 CE1 HIS A 51 14.266 59.815 20.121 1.00 0.00 C
|
| 421 |
+
ATOM 420 NE2 HIS A 51 15.105 60.595 19.460 1.00 0.00 N
|
| 422 |
+
ATOM 421 N SER A 52 17.965 56.090 15.327 1.00 0.00 N
|
| 423 |
+
ATOM 422 CA SER A 52 18.652 54.935 14.759 1.00 0.00 C
|
| 424 |
+
ATOM 423 C SER A 52 17.678 53.792 14.487 1.00 0.00 C
|
| 425 |
+
ATOM 424 CB SER A 52 19.762 54.457 15.695 1.00 0.00 C
|
| 426 |
+
ATOM 425 O SER A 52 18.088 52.633 14.382 1.00 0.00 O
|
| 427 |
+
ATOM 426 OG SER A 52 20.720 55.482 15.903 1.00 0.00 O
|
| 428 |
+
ATOM 427 N GLU A 53 16.474 54.122 14.393 1.00 0.00 N
|
| 429 |
+
ATOM 428 CA GLU A 53 15.461 53.113 14.097 1.00 0.00 C
|
| 430 |
+
ATOM 429 C GLU A 53 15.495 52.711 12.625 1.00 0.00 C
|
| 431 |
+
ATOM 430 CB GLU A 53 14.067 53.625 14.470 1.00 0.00 C
|
| 432 |
+
ATOM 431 O GLU A 53 15.511 53.570 11.741 1.00 0.00 O
|
| 433 |
+
ATOM 432 CG GLU A 53 13.846 53.771 15.969 1.00 0.00 C
|
| 434 |
+
ATOM 433 CD GLU A 53 12.424 54.170 16.329 1.00 0.00 C
|
| 435 |
+
ATOM 434 OE1 GLU A 53 11.468 53.567 15.788 1.00 0.00 O
|
| 436 |
+
ATOM 435 OE2 GLU A 53 12.263 55.092 17.160 1.00 0.00 O
|
| 437 |
+
ATOM 436 N VAL A 54 15.507 51.433 12.360 1.00 0.00 N
|
| 438 |
+
ATOM 437 CA VAL A 54 15.480 50.915 10.995 1.00 0.00 C
|
| 439 |
+
ATOM 438 C VAL A 54 14.052 50.951 10.457 1.00 0.00 C
|
| 440 |
+
ATOM 439 CB VAL A 54 16.041 49.477 10.923 1.00 0.00 C
|
| 441 |
+
ATOM 440 O VAL A 54 13.091 50.819 11.219 1.00 0.00 O
|
| 442 |
+
ATOM 441 CG1 VAL A 54 17.506 49.447 11.351 1.00 0.00 C
|
| 443 |
+
ATOM 442 CG2 VAL A 54 15.207 48.536 11.790 1.00 0.00 C
|
| 444 |
+
ATOM 443 N PRO A 55 13.919 51.144 9.172 1.00 0.00 N
|
| 445 |
+
ATOM 444 CA PRO A 55 12.578 51.057 8.589 1.00 0.00 C
|
| 446 |
+
ATOM 445 C PRO A 55 11.893 49.724 8.879 1.00 0.00 C
|
| 447 |
+
ATOM 446 CB PRO A 55 12.834 51.226 7.090 1.00 0.00 C
|
| 448 |
+
ATOM 447 O PRO A 55 12.563 48.695 8.997 1.00 0.00 O
|
| 449 |
+
ATOM 448 CG PRO A 55 14.116 51.990 7.004 1.00 0.00 C
|
| 450 |
+
ATOM 449 CD PRO A 55 15.012 51.544 8.123 1.00 0.00 C
|
| 451 |
+
ATOM 450 N VAL A 56 10.580 49.763 8.984 1.00 0.00 N
|
| 452 |
+
ATOM 451 CA VAL A 56 9.809 48.551 9.238 1.00 0.00 C
|
| 453 |
+
ATOM 452 C VAL A 56 9.195 48.046 7.934 1.00 0.00 C
|
| 454 |
+
ATOM 453 CB VAL A 56 8.704 48.790 10.291 1.00 0.00 C
|
| 455 |
+
ATOM 454 O VAL A 56 8.852 48.840 7.055 1.00 0.00 O
|
| 456 |
+
ATOM 455 CG1 VAL A 56 9.311 49.240 11.619 1.00 0.00 C
|
| 457 |
+
ATOM 456 CG2 VAL A 56 7.699 49.823 9.782 1.00 0.00 C
|
| 458 |
+
ATOM 457 N SER A 57 9.064 46.735 7.883 1.00 0.00 N
|
| 459 |
+
ATOM 458 CA SER A 57 8.432 46.134 6.713 1.00 0.00 C
|
| 460 |
+
ATOM 459 C SER A 57 6.912 46.196 6.813 1.00 0.00 C
|
| 461 |
+
ATOM 460 CB SER A 57 8.881 44.681 6.546 1.00 0.00 C
|
| 462 |
+
ATOM 461 O SER A 57 6.337 45.852 7.847 1.00 0.00 O
|
| 463 |
+
ATOM 462 OG SER A 57 8.168 44.052 5.496 1.00 0.00 O
|
| 464 |
+
ATOM 463 N LEU A 58 6.301 46.594 5.690 1.00 0.00 N
|
| 465 |
+
ATOM 464 CA LEU A 58 4.845 46.652 5.642 1.00 0.00 C
|
| 466 |
+
ATOM 465 C LEU A 58 4.270 45.390 5.006 1.00 0.00 C
|
| 467 |
+
ATOM 466 CB LEU A 58 4.383 47.885 4.861 1.00 0.00 C
|
| 468 |
+
ATOM 467 O LEU A 58 3.058 45.287 4.806 1.00 0.00 O
|
| 469 |
+
ATOM 468 CG LEU A 58 4.741 49.244 5.466 1.00 0.00 C
|
| 470 |
+
ATOM 469 CD1 LEU A 58 4.285 50.370 4.545 1.00 0.00 C
|
| 471 |
+
ATOM 470 CD2 LEU A 58 4.117 49.393 6.849 1.00 0.00 C
|
| 472 |
+
ATOM 471 N LYS A 59 5.141 44.477 4.690 1.00 0.00 N
|
| 473 |
+
ATOM 472 CA LYS A 59 4.676 43.206 4.145 1.00 0.00 C
|
| 474 |
+
ATOM 473 C LYS A 59 3.742 42.497 5.120 1.00 0.00 C
|
| 475 |
+
ATOM 474 CB LYS A 59 5.862 42.302 3.804 1.00 0.00 C
|
| 476 |
+
ATOM 475 O LYS A 59 4.118 42.226 6.263 1.00 0.00 O
|
| 477 |
+
ATOM 476 CG LYS A 59 5.479 41.031 3.062 1.00 0.00 C
|
| 478 |
+
ATOM 477 CD LYS A 59 6.705 40.198 2.708 1.00 0.00 C
|
| 479 |
+
ATOM 478 CE LYS A 59 6.321 38.919 1.976 1.00 0.00 C
|
| 480 |
+
ATOM 479 NZ LYS A 59 7.523 38.124 1.583 1.00 0.00 N
|
| 481 |
+
ATOM 480 N GLU A 60 2.562 42.245 4.715 1.00 0.00 N
|
| 482 |
+
ATOM 481 CA GLU A 60 1.541 41.537 5.481 1.00 0.00 C
|
| 483 |
+
ATOM 482 C GLU A 60 1.120 42.338 6.710 1.00 0.00 C
|
| 484 |
+
ATOM 483 CB GLU A 60 2.044 40.155 5.901 1.00 0.00 C
|
| 485 |
+
ATOM 484 O GLU A 60 0.555 41.784 7.655 1.00 0.00 O
|
| 486 |
+
ATOM 485 CG GLU A 60 2.315 39.218 4.733 1.00 0.00 C
|
| 487 |
+
ATOM 486 CD GLU A 60 2.875 37.870 5.162 1.00 0.00 C
|
| 488 |
+
ATOM 487 OE1 GLU A 60 3.028 37.637 6.382 1.00 0.00 O
|
| 489 |
+
ATOM 488 OE2 GLU A 60 3.164 37.042 4.269 1.00 0.00 O
|
| 490 |
+
ATOM 489 N ALA A 61 1.445 43.571 6.700 1.00 0.00 N
|
| 491 |
+
ATOM 490 CA ALA A 61 1.006 44.445 7.785 1.00 0.00 C
|
| 492 |
+
ATOM 491 C ALA A 61 -0.501 44.676 7.727 1.00 0.00 C
|
| 493 |
+
ATOM 492 CB ALA A 61 1.748 45.778 7.726 1.00 0.00 C
|
| 494 |
+
ATOM 493 O ALA A 61 -1.097 44.666 6.647 1.00 0.00 O
|
| 495 |
+
ATOM 494 N ILE A 62 -1.071 44.780 8.850 1.00 0.00 N
|
| 496 |
+
ATOM 495 CA ILE A 62 -2.481 45.134 8.974 1.00 0.00 C
|
| 497 |
+
ATOM 496 C ILE A 62 -2.610 46.551 9.528 1.00 0.00 C
|
| 498 |
+
ATOM 497 CB ILE A 62 -3.237 44.135 9.877 1.00 0.00 C
|
| 499 |
+
ATOM 498 O ILE A 62 -2.049 46.867 10.580 1.00 0.00 O
|
| 500 |
+
ATOM 499 CG1 ILE A 62 -3.132 42.715 9.307 1.00 0.00 C
|
| 501 |
+
ATOM 500 CG2 ILE A 62 -4.702 44.554 10.037 1.00 0.00 C
|
| 502 |
+
ATOM 501 CD1 ILE A 62 -3.616 41.629 10.259 1.00 0.00 C
|
| 503 |
+
ATOM 502 N CYS A 63 -3.403 47.408 8.817 1.00 0.00 N
|
| 504 |
+
ATOM 503 CA CYS A 63 -3.598 48.804 9.192 1.00 0.00 C
|
| 505 |
+
ATOM 504 C CYS A 63 -5.079 49.162 9.215 1.00 0.00 C
|
| 506 |
+
ATOM 505 CB CYS A 63 -2.855 49.726 8.225 1.00 0.00 C
|
| 507 |
+
ATOM 506 O CYS A 63 -5.787 48.952 8.229 1.00 0.00 O
|
| 508 |
+
ATOM 507 SG CYS A 63 -2.708 51.429 8.810 1.00 0.00 S
|
| 509 |
+
ATOM 508 N GLU A 64 -5.545 49.692 10.271 1.00 0.00 N
|
| 510 |
+
ATOM 509 CA GLU A 64 -6.971 49.963 10.427 1.00 0.00 C
|
| 511 |
+
ATOM 510 C GLU A 64 -7.213 51.081 11.437 1.00 0.00 C
|
| 512 |
+
ATOM 511 CB GLU A 64 -7.715 48.695 10.857 1.00 0.00 C
|
| 513 |
+
ATOM 512 O GLU A 64 -6.336 51.396 12.244 1.00 0.00 O
|
| 514 |
+
ATOM 513 CG GLU A 64 -7.233 48.117 12.180 1.00 0.00 C
|
| 515 |
+
ATOM 514 CD GLU A 64 -7.867 46.776 12.515 1.00 0.00 C
|
| 516 |
+
ATOM 515 OE1 GLU A 64 -8.677 46.269 11.707 1.00 0.00 O
|
| 517 |
+
ATOM 516 OE2 GLU A 64 -7.552 46.231 13.595 1.00 0.00 O
|
| 518 |
+
ATOM 517 N VAL A 65 -8.391 51.632 11.445 1.00 0.00 N
|
| 519 |
+
ATOM 518 CA VAL A 65 -8.790 52.613 12.449 1.00 0.00 C
|
| 520 |
+
ATOM 519 C VAL A 65 -8.750 51.976 13.837 1.00 0.00 C
|
| 521 |
+
ATOM 520 CB VAL A 65 -10.200 53.177 12.163 1.00 0.00 C
|
| 522 |
+
ATOM 521 O VAL A 65 -9.240 50.862 14.031 1.00 0.00 O
|
| 523 |
+
ATOM 522 CG1 VAL A 65 -10.613 54.174 13.246 1.00 0.00 C
|
| 524 |
+
ATOM 523 CG2 VAL A 65 -10.240 53.835 10.785 1.00 0.00 C
|
| 525 |
+
ATOM 524 N ALA A 66 -8.165 52.641 14.723 1.00 0.00 N
|
| 526 |
+
ATOM 525 CA ALA A 66 -8.079 52.141 16.092 1.00 0.00 C
|
| 527 |
+
ATOM 526 C ALA A 66 -9.373 52.409 16.856 1.00 0.00 C
|
| 528 |
+
ATOM 527 CB ALA A 66 -6.895 52.775 16.817 1.00 0.00 C
|
| 529 |
+
ATOM 528 O ALA A 66 -9.435 53.324 17.682 1.00 0.00 O
|
| 530 |
+
ATOM 529 N LEU A 67 -10.362 51.578 16.698 1.00 0.00 N
|
| 531 |
+
ATOM 530 CA LEU A 67 -11.698 51.802 17.239 1.00 0.00 C
|
| 532 |
+
ATOM 531 C LEU A 67 -11.705 51.641 18.755 1.00 0.00 C
|
| 533 |
+
ATOM 532 CB LEU A 67 -12.702 50.834 16.606 1.00 0.00 C
|
| 534 |
+
ATOM 533 O LEU A 67 -12.541 52.232 19.443 1.00 0.00 O
|
| 535 |
+
ATOM 534 CG LEU A 67 -12.956 51.006 15.108 1.00 0.00 C
|
| 536 |
+
ATOM 535 CD1 LEU A 67 -13.861 49.891 14.593 1.00 0.00 C
|
| 537 |
+
ATOM 536 CD2 LEU A 67 -13.569 52.373 14.821 1.00 0.00 C
|
| 538 |
+
ATOM 537 N ASP A 68 -10.741 50.912 19.338 1.00 0.00 N
|
| 539 |
+
ATOM 538 CA ASP A 68 -10.702 50.655 20.774 1.00 0.00 C
|
| 540 |
+
ATOM 539 C ASP A 68 -9.904 51.733 21.503 1.00 0.00 C
|
| 541 |
+
ATOM 540 CB ASP A 68 -10.103 49.275 21.056 1.00 0.00 C
|
| 542 |
+
ATOM 541 O ASP A 68 -9.837 51.737 22.734 1.00 0.00 O
|
| 543 |
+
ATOM 542 CG ASP A 68 -8.745 49.075 20.407 1.00 0.00 C
|
| 544 |
+
ATOM 543 OD1 ASP A 68 -8.481 49.680 19.346 1.00 0.00 O
|
| 545 |
+
ATOM 544 OD2 ASP A 68 -7.933 48.303 20.960 1.00 0.00 O
|
| 546 |
+
ATOM 545 N TYR A 69 -9.285 52.550 20.778 1.00 0.00 N
|
| 547 |
+
ATOM 546 CA TYR A 69 -8.537 53.640 21.396 1.00 0.00 C
|
| 548 |
+
ATOM 547 C TYR A 69 -9.394 54.895 21.505 1.00 0.00 C
|
| 549 |
+
ATOM 548 CB TYR A 69 -7.267 53.942 20.593 1.00 0.00 C
|
| 550 |
+
ATOM 549 O TYR A 69 -9.801 55.467 20.491 1.00 0.00 O
|
| 551 |
+
ATOM 550 CG TYR A 69 -6.305 54.861 21.305 1.00 0.00 C
|
| 552 |
+
ATOM 551 CD1 TYR A 69 -5.484 54.387 22.326 1.00 0.00 C
|
| 553 |
+
ATOM 552 CD2 TYR A 69 -6.215 56.206 20.959 1.00 0.00 C
|
| 554 |
+
ATOM 553 CE1 TYR A 69 -4.596 55.231 22.985 1.00 0.00 C
|
| 555 |
+
ATOM 554 CE2 TYR A 69 -5.331 57.058 21.612 1.00 0.00 C
|
| 556 |
+
ATOM 555 OH TYR A 69 -3.650 57.402 23.272 1.00 0.00 O
|
| 557 |
+
ATOM 556 CZ TYR A 69 -4.527 56.563 22.623 1.00 0.00 C
|
| 558 |
+
ATOM 557 N LYS A 70 -9.622 55.407 22.699 1.00 0.00 N
|
| 559 |
+
ATOM 558 CA LYS A 70 -10.588 56.486 22.879 1.00 0.00 C
|
| 560 |
+
ATOM 559 C LYS A 70 -9.911 57.747 23.409 1.00 0.00 C
|
| 561 |
+
ATOM 560 CB LYS A 70 -11.707 56.053 23.827 1.00 0.00 C
|
| 562 |
+
ATOM 561 O LYS A 70 -10.572 58.761 23.645 1.00 0.00 O
|
| 563 |
+
ATOM 562 CG LYS A 70 -12.468 54.821 23.364 1.00 0.00 C
|
| 564 |
+
ATOM 563 CD LYS A 70 -13.159 55.061 22.027 1.00 0.00 C
|
| 565 |
+
ATOM 564 CE LYS A 70 -13.970 53.849 21.591 1.00 0.00 C
|
| 566 |
+
ATOM 565 NZ LYS A 70 -14.464 53.988 20.188 1.00 0.00 N
|
| 567 |
+
ATOM 566 N LYS A 71 -8.664 57.771 23.611 1.00 0.00 N
|
| 568 |
+
ATOM 567 CA LYS A 71 -7.992 58.904 24.241 1.00 0.00 C
|
| 569 |
+
ATOM 568 C LYS A 71 -7.764 60.033 23.240 1.00 0.00 C
|
| 570 |
+
ATOM 569 CB LYS A 71 -6.659 58.468 24.851 1.00 0.00 C
|
| 571 |
+
ATOM 570 O LYS A 71 -7.741 61.208 23.615 1.00 0.00 O
|
| 572 |
+
ATOM 571 CG LYS A 71 -6.799 57.538 26.046 1.00 0.00 C
|
| 573 |
+
ATOM 572 CD LYS A 71 -5.448 57.230 26.677 1.00 0.00 C
|
| 574 |
+
ATOM 573 CE LYS A 71 -5.585 56.278 27.859 1.00 0.00 C
|
| 575 |
+
ATOM 574 NZ LYS A 71 -4.259 55.942 28.456 1.00 0.00 N
|
| 576 |
+
ATOM 575 N LYS A 72 -7.568 59.766 21.977 1.00 0.00 N
|
| 577 |
+
ATOM 576 CA LYS A 72 -7.333 60.728 20.904 1.00 0.00 C
|
| 578 |
+
ATOM 577 C LYS A 72 -8.175 60.398 19.676 1.00 0.00 C
|
| 579 |
+
ATOM 578 CB LYS A 72 -5.850 60.765 20.529 1.00 0.00 C
|
| 580 |
+
ATOM 579 O LYS A 72 -8.590 59.252 19.492 1.00 0.00 O
|
| 581 |
+
ATOM 580 CG LYS A 72 -4.940 61.243 21.651 1.00 0.00 C
|
| 582 |
+
ATOM 581 CD LYS A 72 -3.488 61.315 21.198 1.00 0.00 C
|
| 583 |
+
ATOM 582 CE LYS A 72 -2.573 61.788 22.321 1.00 0.00 C
|
| 584 |
+
ATOM 583 NZ LYS A 72 -2.799 63.228 22.649 1.00 0.00 N
|
| 585 |
+
ATOM 584 N LYS A 73 -8.345 61.407 18.848 1.00 0.00 N
|
| 586 |
+
ATOM 585 CA LYS A 73 -9.066 61.241 17.590 1.00 0.00 C
|
| 587 |
+
ATOM 586 C LYS A 73 -8.107 60.950 16.440 1.00 0.00 C
|
| 588 |
+
ATOM 587 CB LYS A 73 -9.894 62.489 17.277 1.00 0.00 C
|
| 589 |
+
ATOM 588 O LYS A 73 -6.900 61.166 16.561 1.00 0.00 O
|
| 590 |
+
ATOM 589 CG LYS A 73 -11.002 62.764 18.283 1.00 0.00 C
|
| 591 |
+
ATOM 590 CD LYS A 73 -11.820 63.989 17.893 1.00 0.00 C
|
| 592 |
+
ATOM 591 CE LYS A 73 -12.909 64.285 18.915 1.00 0.00 C
|
| 593 |
+
ATOM 592 NZ LYS A 73 -13.725 65.473 18.527 1.00 0.00 N
|
| 594 |
+
ATOM 593 N HIS A 74 -8.645 60.468 15.359 1.00 0.00 N
|
| 595 |
+
ATOM 594 CA HIS A 74 -7.941 60.238 14.103 1.00 0.00 C
|
| 596 |
+
ATOM 595 C HIS A 74 -6.738 59.324 14.306 1.00 0.00 C
|
| 597 |
+
ATOM 596 CB HIS A 74 -7.494 61.566 13.488 1.00 0.00 C
|
| 598 |
+
ATOM 597 O HIS A 74 -5.649 59.602 13.798 1.00 0.00 O
|
| 599 |
+
ATOM 598 CG HIS A 74 -8.563 62.611 13.477 1.00 0.00 C
|
| 600 |
+
ATOM 599 CD2 HIS A 74 -8.574 63.877 13.957 1.00 0.00 C
|
| 601 |
+
ATOM 600 ND1 HIS A 74 -9.806 62.399 12.922 1.00 0.00 N
|
| 602 |
+
ATOM 601 CE1 HIS A 74 -10.536 63.494 13.060 1.00 0.00 C
|
| 603 |
+
ATOM 602 NE2 HIS A 74 -9.812 64.405 13.686 1.00 0.00 N
|
| 604 |
+
ATOM 603 N VAL A 75 -6.969 58.254 15.113 1.00 0.00 N
|
| 605 |
+
ATOM 604 CA VAL A 75 -5.915 57.297 15.433 1.00 0.00 C
|
| 606 |
+
ATOM 605 C VAL A 75 -6.145 55.998 14.663 1.00 0.00 C
|
| 607 |
+
ATOM 606 CB VAL A 75 -5.848 57.012 16.950 1.00 0.00 C
|
| 608 |
+
ATOM 607 O VAL A 75 -7.270 55.497 14.601 1.00 0.00 O
|
| 609 |
+
ATOM 608 CG1 VAL A 75 -4.802 55.940 17.252 1.00 0.00 C
|
| 610 |
+
ATOM 609 CG2 VAL A 75 -5.540 58.296 17.720 1.00 0.00 C
|
| 611 |
+
ATOM 610 N PHE A 76 -5.083 55.466 14.060 1.00 0.00 N
|
| 612 |
+
ATOM 611 CA PHE A 76 -5.120 54.169 13.396 1.00 0.00 C
|
| 613 |
+
ATOM 612 C PHE A 76 -3.990 53.274 13.892 1.00 0.00 C
|
| 614 |
+
ATOM 613 CB PHE A 76 -5.024 54.339 11.876 1.00 0.00 C
|
| 615 |
+
ATOM 614 O PHE A 76 -3.005 53.761 14.451 1.00 0.00 O
|
| 616 |
+
ATOM 615 CG PHE A 76 -3.752 54.999 11.418 1.00 0.00 C
|
| 617 |
+
ATOM 616 CD1 PHE A 76 -3.636 56.384 11.407 1.00 0.00 C
|
| 618 |
+
ATOM 617 CD2 PHE A 76 -2.672 54.234 10.996 1.00 0.00 C
|
| 619 |
+
ATOM 618 CE1 PHE A 76 -2.459 56.997 10.983 1.00 0.00 C
|
| 620 |
+
ATOM 619 CE2 PHE A 76 -1.493 54.840 10.572 1.00 0.00 C
|
| 621 |
+
ATOM 620 CZ PHE A 76 -1.389 56.222 10.565 1.00 0.00 C
|
| 622 |
+
ATOM 621 N LYS A 77 -4.187 52.097 13.781 1.00 0.00 N
|
| 623 |
+
ATOM 622 CA LYS A 77 -3.302 51.057 14.299 1.00 0.00 C
|
| 624 |
+
ATOM 623 C LYS A 77 -2.608 50.310 13.164 1.00 0.00 C
|
| 625 |
+
ATOM 624 CB LYS A 77 -4.083 50.074 15.172 1.00 0.00 C
|
| 626 |
+
ATOM 625 O LYS A 77 -3.253 49.904 12.195 1.00 0.00 O
|
| 627 |
+
ATOM 626 CG LYS A 77 -3.231 48.960 15.763 1.00 0.00 C
|
| 628 |
+
ATOM 627 CD LYS A 77 -4.076 47.973 16.558 1.00 0.00 C
|
| 629 |
+
ATOM 628 CE LYS A 77 -4.747 48.642 17.750 1.00 0.00 C
|
| 630 |
+
ATOM 629 NZ LYS A 77 -5.608 47.688 18.511 1.00 0.00 N
|
| 631 |
+
ATOM 630 N LEU A 78 -1.324 50.150 13.296 1.00 0.00 N
|
| 632 |
+
ATOM 631 CA LEU A 78 -0.490 49.374 12.384 1.00 0.00 C
|
| 633 |
+
ATOM 632 C LEU A 78 0.093 48.153 13.086 1.00 0.00 C
|
| 634 |
+
ATOM 633 CB LEU A 78 0.639 50.242 11.822 1.00 0.00 C
|
| 635 |
+
ATOM 634 O LEU A 78 0.857 48.288 14.046 1.00 0.00 O
|
| 636 |
+
ATOM 635 CG LEU A 78 1.644 49.538 10.908 1.00 0.00 C
|
| 637 |
+
ATOM 636 CD1 LEU A 78 0.956 49.053 9.638 1.00 0.00 C
|
| 638 |
+
ATOM 637 CD2 LEU A 78 2.804 50.470 10.572 1.00 0.00 C
|
| 639 |
+
ATOM 638 N ARG A 79 -0.230 46.993 12.665 1.00 0.00 N
|
| 640 |
+
ATOM 639 CA ARG A 79 0.325 45.731 13.141 1.00 0.00 C
|
| 641 |
+
ATOM 640 C ARG A 79 1.228 45.097 12.088 1.00 0.00 C
|
| 642 |
+
ATOM 641 CB ARG A 79 -0.794 44.761 13.524 1.00 0.00 C
|
| 643 |
+
ATOM 642 O ARG A 79 0.786 44.814 10.973 1.00 0.00 O
|
| 644 |
+
ATOM 643 CG ARG A 79 -0.304 43.490 14.200 1.00 0.00 C
|
| 645 |
+
ATOM 644 CD ARG A 79 -1.460 42.629 14.688 1.00 0.00 C
|
| 646 |
+
ATOM 645 NE ARG A 79 -2.259 43.320 15.696 1.00 0.00 N
|
| 647 |
+
ATOM 646 NH1 ARG A 79 -4.064 41.886 15.548 1.00 0.00 N
|
| 648 |
+
ATOM 647 NH2 ARG A 79 -4.115 43.652 17.008 1.00 0.00 N
|
| 649 |
+
ATOM 648 CZ ARG A 79 -3.478 42.951 16.081 1.00 0.00 C
|
| 650 |
+
ATOM 649 N LEU A 80 2.454 44.897 12.503 1.00 0.00 N
|
| 651 |
+
ATOM 650 CA LEU A 80 3.436 44.323 11.591 1.00 0.00 C
|
| 652 |
+
ATOM 651 C LEU A 80 3.493 42.806 11.738 1.00 0.00 C
|
| 653 |
+
ATOM 652 CB LEU A 80 4.820 44.925 11.846 1.00 0.00 C
|
| 654 |
+
ATOM 653 O LEU A 80 3.006 42.255 12.728 1.00 0.00 O
|
| 655 |
+
ATOM 654 CG LEU A 80 4.923 46.449 11.763 1.00 0.00 C
|
| 656 |
+
ATOM 655 CD1 LEU A 80 6.323 46.908 12.156 1.00 0.00 C
|
| 657 |
+
ATOM 656 CD2 LEU A 80 4.568 46.934 10.363 1.00 0.00 C
|
| 658 |
+
ATOM 657 N SER A 81 4.114 42.130 10.751 1.00 0.00 N
|
| 659 |
+
ATOM 658 CA SER A 81 4.174 40.672 10.741 1.00 0.00 C
|
| 660 |
+
ATOM 659 C SER A 81 5.050 40.148 11.875 1.00 0.00 C
|
| 661 |
+
ATOM 660 CB SER A 81 4.705 40.167 9.400 1.00 0.00 C
|
| 662 |
+
ATOM 661 O SER A 81 4.887 39.007 12.315 1.00 0.00 O
|
| 663 |
+
ATOM 662 OG SER A 81 5.996 40.690 9.140 1.00 0.00 O
|
| 664 |
+
ATOM 663 N ASP A 82 5.918 40.991 12.398 1.00 0.00 N
|
| 665 |
+
ATOM 664 CA ASP A 82 6.825 40.538 13.449 1.00 0.00 C
|
| 666 |
+
ATOM 665 C ASP A 82 6.221 40.766 14.832 1.00 0.00 C
|
| 667 |
+
ATOM 666 CB ASP A 82 8.174 41.252 13.339 1.00 0.00 C
|
| 668 |
+
ATOM 667 O ASP A 82 6.878 40.531 15.848 1.00 0.00 O
|
| 669 |
+
ATOM 668 CG ASP A 82 8.071 42.750 13.564 1.00 0.00 C
|
| 670 |
+
ATOM 669 OD1 ASP A 82 6.954 43.255 13.805 1.00 0.00 O
|
| 671 |
+
ATOM 670 OD2 ASP A 82 9.117 43.432 13.498 1.00 0.00 O
|
| 672 |
+
ATOM 671 N GLY A 83 5.010 41.304 14.887 1.00 0.00 N
|
| 673 |
+
ATOM 672 CA GLY A 83 4.315 41.448 16.155 1.00 0.00 C
|
| 674 |
+
ATOM 673 C GLY A 83 4.354 42.863 16.700 1.00 0.00 C
|
| 675 |
+
ATOM 674 O GLY A 83 3.689 43.172 17.692 1.00 0.00 O
|
| 676 |
+
ATOM 675 N ASN A 84 5.177 43.732 16.103 1.00 0.00 N
|
| 677 |
+
ATOM 676 CA ASN A 84 5.182 45.134 16.504 1.00 0.00 C
|
| 678 |
+
ATOM 677 C ASN A 84 3.855 45.815 16.175 1.00 0.00 C
|
| 679 |
+
ATOM 678 CB ASN A 84 6.340 45.880 15.837 1.00 0.00 C
|
| 680 |
+
ATOM 679 O ASN A 84 3.269 45.564 15.121 1.00 0.00 O
|
| 681 |
+
ATOM 680 CG ASN A 84 7.683 45.546 16.456 1.00 0.00 C
|
| 682 |
+
ATOM 681 ND2 ASN A 84 8.525 44.848 15.704 1.00 0.00 N
|
| 683 |
+
ATOM 682 OD1 ASN A 84 7.960 45.910 17.602 1.00 0.00 O
|
| 684 |
+
ATOM 683 N GLU A 85 3.456 46.613 17.108 1.00 0.00 N
|
| 685 |
+
ATOM 684 CA GLU A 85 2.232 47.384 16.910 1.00 0.00 C
|
| 686 |
+
ATOM 685 C GLU A 85 2.454 48.860 17.224 1.00 0.00 C
|
| 687 |
+
ATOM 686 CB GLU A 85 1.099 46.827 17.777 1.00 0.00 C
|
| 688 |
+
ATOM 687 O GLU A 85 3.027 49.201 18.261 1.00 0.00 O
|
| 689 |
+
ATOM 688 CG GLU A 85 -0.269 47.405 17.446 1.00 0.00 C
|
| 690 |
+
ATOM 689 CD GLU A 85 -1.398 46.763 18.236 1.00 0.00 C
|
| 691 |
+
ATOM 690 OE1 GLU A 85 -1.659 45.552 18.047 1.00 0.00 O
|
| 692 |
+
ATOM 691 OE2 GLU A 85 -2.028 47.475 19.049 1.00 0.00 O
|
| 693 |
+
ATOM 692 N TYR A 86 2.022 49.652 16.327 1.00 0.00 N
|
| 694 |
+
ATOM 693 CA TYR A 86 2.099 51.099 16.493 1.00 0.00 C
|
| 695 |
+
ATOM 694 C TYR A 86 0.715 51.731 16.415 1.00 0.00 C
|
| 696 |
+
ATOM 695 CB TYR A 86 3.015 51.714 15.431 1.00 0.00 C
|
| 697 |
+
ATOM 696 O TYR A 86 -0.170 51.219 15.725 1.00 0.00 O
|
| 698 |
+
ATOM 697 CG TYR A 86 4.427 51.184 15.465 1.00 0.00 C
|
| 699 |
+
ATOM 698 CD1 TYR A 86 5.407 51.806 16.236 1.00 0.00 C
|
| 700 |
+
ATOM 699 CD2 TYR A 86 4.785 50.061 14.727 1.00 0.00 C
|
| 701 |
+
ATOM 700 CE1 TYR A 86 6.711 51.321 16.268 1.00 0.00 C
|
| 702 |
+
ATOM 701 CE2 TYR A 86 6.085 49.568 14.753 1.00 0.00 C
|
| 703 |
+
ATOM 702 OH TYR A 86 8.328 49.720 15.554 1.00 0.00 O
|
| 704 |
+
ATOM 703 CZ TYR A 86 7.040 50.203 15.525 1.00 0.00 C
|
| 705 |
+
ATOM 704 N LEU A 87 0.536 52.752 17.132 1.00 0.00 N
|
| 706 |
+
ATOM 705 CA LEU A 87 -0.562 53.693 16.942 1.00 0.00 C
|
| 707 |
+
ATOM 706 C LEU A 87 -0.066 54.983 16.296 1.00 0.00 C
|
| 708 |
+
ATOM 707 CB LEU A 87 -1.239 54.005 18.279 1.00 0.00 C
|
| 709 |
+
ATOM 708 O LEU A 87 1.007 55.484 16.644 1.00 0.00 O
|
| 710 |
+
ATOM 709 CG LEU A 87 -1.840 52.815 19.028 1.00 0.00 C
|
| 711 |
+
ATOM 710 CD1 LEU A 87 -2.411 53.266 20.368 1.00 0.00 C
|
| 712 |
+
ATOM 711 CD2 LEU A 87 -2.916 52.140 18.183 1.00 0.00 C
|
| 713 |
+
ATOM 712 N PHE A 88 -0.776 55.487 15.371 1.00 0.00 N
|
| 714 |
+
ATOM 713 CA PHE A 88 -0.499 56.755 14.706 1.00 0.00 C
|
| 715 |
+
ATOM 714 C PHE A 88 -1.700 57.688 14.800 1.00 0.00 C
|
| 716 |
+
ATOM 715 CB PHE A 88 -0.128 56.523 13.238 1.00 0.00 C
|
| 717 |
+
ATOM 716 O PHE A 88 -2.846 57.249 14.684 1.00 0.00 O
|
| 718 |
+
ATOM 717 CG PHE A 88 1.144 55.741 13.050 1.00 0.00 C
|
| 719 |
+
ATOM 718 CD1 PHE A 88 2.378 56.379 13.076 1.00 0.00 C
|
| 720 |
+
ATOM 719 CD2 PHE A 88 1.105 54.369 12.846 1.00 0.00 C
|
| 721 |
+
ATOM 720 CE1 PHE A 88 3.557 55.657 12.902 1.00 0.00 C
|
| 722 |
+
ATOM 721 CE2 PHE A 88 2.278 53.641 12.670 1.00 0.00 C
|
| 723 |
+
ATOM 722 CZ PHE A 88 3.504 54.287 12.699 1.00 0.00 C
|
| 724 |
+
ATOM 723 N GLN A 89 -1.423 58.935 15.035 1.00 0.00 N
|
| 725 |
+
ATOM 724 CA GLN A 89 -2.444 59.977 15.052 1.00 0.00 C
|
| 726 |
+
ATOM 725 C GLN A 89 -2.253 60.954 13.896 1.00 0.00 C
|
| 727 |
+
ATOM 726 CB GLN A 89 -2.421 60.730 16.384 1.00 0.00 C
|
| 728 |
+
ATOM 727 O GLN A 89 -1.207 61.595 13.784 1.00 0.00 O
|
| 729 |
+
ATOM 728 CG GLN A 89 -3.484 61.814 16.495 1.00 0.00 C
|
| 730 |
+
ATOM 729 CD GLN A 89 -3.326 62.664 17.742 1.00 0.00 C
|
| 731 |
+
ATOM 730 NE2 GLN A 89 -4.441 63.170 18.261 1.00 0.00 N
|
| 732 |
+
ATOM 731 OE1 GLN A 89 -2.212 62.865 18.236 1.00 0.00 O
|
| 733 |
+
ATOM 732 N ALA A 90 -3.264 60.962 13.073 1.00 0.00 N
|
| 734 |
+
ATOM 733 CA ALA A 90 -3.295 61.913 11.965 1.00 0.00 C
|
| 735 |
+
ATOM 734 C ALA A 90 -3.997 63.206 12.371 1.00 0.00 C
|
| 736 |
+
ATOM 735 CB ALA A 90 -3.988 61.295 10.753 1.00 0.00 C
|
| 737 |
+
ATOM 736 O ALA A 90 -4.631 63.270 13.426 1.00 0.00 O
|
| 738 |
+
ATOM 737 N LYS A 91 -3.906 64.264 11.556 1.00 0.00 N
|
| 739 |
+
ATOM 738 CA LYS A 91 -4.484 65.567 11.870 1.00 0.00 C
|
| 740 |
+
ATOM 739 C LYS A 91 -6.004 65.542 11.737 1.00 0.00 C
|
| 741 |
+
ATOM 740 CB LYS A 91 -3.897 66.648 10.960 1.00 0.00 C
|
| 742 |
+
ATOM 741 O LYS A 91 -6.699 66.372 12.327 1.00 0.00 O
|
| 743 |
+
ATOM 742 CG LYS A 91 -4.246 66.477 9.489 1.00 0.00 C
|
| 744 |
+
ATOM 743 CD LYS A 91 -3.578 67.540 8.628 1.00 0.00 C
|
| 745 |
+
ATOM 744 CE LYS A 91 -3.885 67.339 7.151 1.00 0.00 C
|
| 746 |
+
ATOM 745 NZ LYS A 91 -3.213 68.367 6.300 1.00 0.00 N
|
| 747 |
+
ATOM 746 N ASP A 92 -6.519 64.654 10.923 1.00 0.00 N
|
| 748 |
+
ATOM 747 CA ASP A 92 -7.958 64.526 10.712 1.00 0.00 C
|
| 749 |
+
ATOM 748 C ASP A 92 -8.301 63.184 10.069 1.00 0.00 C
|
| 750 |
+
ATOM 749 CB ASP A 92 -8.477 65.673 9.843 1.00 0.00 C
|
| 751 |
+
ATOM 750 O ASP A 92 -7.408 62.396 9.751 1.00 0.00 O
|
| 752 |
+
ATOM 751 CG ASP A 92 -7.753 65.785 8.513 1.00 0.00 C
|
| 753 |
+
ATOM 752 OD1 ASP A 92 -7.361 64.745 7.943 1.00 0.00 O
|
| 754 |
+
ATOM 753 OD2 ASP A 92 -7.571 66.925 8.032 1.00 0.00 O
|
| 755 |
+
ATOM 754 N ASP A 93 -9.586 62.949 9.828 1.00 0.00 N
|
| 756 |
+
ATOM 755 CA ASP A 93 -10.055 61.668 9.309 1.00 0.00 C
|
| 757 |
+
ATOM 756 C ASP A 93 -9.592 61.455 7.870 1.00 0.00 C
|
| 758 |
+
ATOM 757 CB ASP A 93 -11.581 61.584 9.388 1.00 0.00 C
|
| 759 |
+
ATOM 758 O ASP A 93 -9.276 60.332 7.474 1.00 0.00 O
|
| 760 |
+
ATOM 759 CG ASP A 93 -12.091 61.349 10.799 1.00 0.00 C
|
| 761 |
+
ATOM 760 OD1 ASP A 93 -11.289 60.972 11.681 1.00 0.00 O
|
| 762 |
+
ATOM 761 OD2 ASP A 93 -13.304 61.540 11.031 1.00 0.00 O
|
| 763 |
+
ATOM 762 N GLU A 94 -9.567 62.550 7.163 1.00 0.00 N
|
| 764 |
+
ATOM 763 CA GLU A 94 -9.161 62.436 5.765 1.00 0.00 C
|
| 765 |
+
ATOM 764 C GLU A 94 -7.714 61.967 5.647 1.00 0.00 C
|
| 766 |
+
ATOM 765 CB GLU A 94 -9.340 63.774 5.042 1.00 0.00 C
|
| 767 |
+
ATOM 766 O GLU A 94 -7.416 61.043 4.887 1.00 0.00 O
|
| 768 |
+
ATOM 767 CG GLU A 94 -9.070 63.706 3.546 1.00 0.00 C
|
| 769 |
+
ATOM 768 CD GLU A 94 -9.324 65.022 2.830 1.00 0.00 C
|
| 770 |
+
ATOM 769 OE1 GLU A 94 -9.811 65.979 3.473 1.00 0.00 O
|
| 771 |
+
ATOM 770 OE2 GLU A 94 -9.034 65.097 1.615 1.00 0.00 O
|
| 772 |
+
ATOM 771 N GLU A 95 -6.859 62.598 6.422 1.00 0.00 N
|
| 773 |
+
ATOM 772 CA GLU A 95 -5.455 62.201 6.414 1.00 0.00 C
|
| 774 |
+
ATOM 773 C GLU A 95 -5.279 60.784 6.953 1.00 0.00 C
|
| 775 |
+
ATOM 774 CB GLU A 95 -4.614 63.182 7.235 1.00 0.00 C
|
| 776 |
+
ATOM 775 O GLU A 95 -4.506 59.996 6.403 1.00 0.00 O
|
| 777 |
+
ATOM 776 CG GLU A 95 -3.118 62.905 7.182 1.00 0.00 C
|
| 778 |
+
ATOM 777 CD GLU A 95 -2.306 63.823 8.081 1.00 0.00 C
|
| 779 |
+
ATOM 778 OE1 GLU A 95 -2.603 63.902 9.295 1.00 0.00 O
|
| 780 |
+
ATOM 779 OE2 GLU A 95 -1.364 64.468 7.568 1.00 0.00 O
|
| 781 |
+
ATOM 780 N MET A 96 -5.979 60.484 8.014 1.00 0.00 N
|
| 782 |
+
ATOM 781 CA MET A 96 -5.941 59.135 8.571 1.00 0.00 C
|
| 783 |
+
ATOM 782 C MET A 96 -6.290 58.098 7.510 1.00 0.00 C
|
| 784 |
+
ATOM 783 CB MET A 96 -6.901 59.014 9.756 1.00 0.00 C
|
| 785 |
+
ATOM 784 O MET A 96 -5.572 57.110 7.340 1.00 0.00 O
|
| 786 |
+
ATOM 785 CG MET A 96 -6.893 57.643 10.414 1.00 0.00 C
|
| 787 |
+
ATOM 786 SD MET A 96 -8.060 57.534 11.826 1.00 0.00 S
|
| 788 |
+
ATOM 787 CE MET A 96 -9.642 57.583 10.938 1.00 0.00 C
|
| 789 |
+
ATOM 788 N ASN A 97 -7.309 58.314 6.727 1.00 0.00 N
|
| 790 |
+
ATOM 789 CA ASN A 97 -7.742 57.376 5.698 1.00 0.00 C
|
| 791 |
+
ATOM 790 C ASN A 97 -6.727 57.278 4.563 1.00 0.00 C
|
| 792 |
+
ATOM 791 CB ASN A 97 -9.114 57.776 5.149 1.00 0.00 C
|
| 793 |
+
ATOM 792 O ASN A 97 -6.521 56.202 3.998 1.00 0.00 O
|
| 794 |
+
ATOM 793 CG ASN A 97 -10.234 57.536 6.142 1.00 0.00 C
|
| 795 |
+
ATOM 794 ND2 ASN A 97 -11.311 58.300 6.017 1.00 0.00 N
|
| 796 |
+
ATOM 795 OD1 ASN A 97 -10.129 56.670 7.016 1.00 0.00 O
|
| 797 |
+
ATOM 796 N THR A 98 -6.116 58.370 4.256 1.00 0.00 N
|
| 798 |
+
ATOM 797 CA THR A 98 -5.086 58.381 3.223 1.00 0.00 C
|
| 799 |
+
ATOM 798 C THR A 98 -3.895 57.521 3.638 1.00 0.00 C
|
| 800 |
+
ATOM 799 CB THR A 98 -4.608 59.814 2.925 1.00 0.00 C
|
| 801 |
+
ATOM 800 O THR A 98 -3.366 56.753 2.832 1.00 0.00 O
|
| 802 |
+
ATOM 801 CG2 THR A 98 -3.536 59.824 1.841 1.00 0.00 C
|
| 803 |
+
ATOM 802 OG1 THR A 98 -5.722 60.602 2.487 1.00 0.00 O
|
| 804 |
+
ATOM 803 N TRP A 99 -3.495 57.640 4.879 1.00 0.00 N
|
| 805 |
+
ATOM 804 CA TRP A 99 -2.381 56.835 5.371 1.00 0.00 C
|
| 806 |
+
ATOM 805 C TRP A 99 -2.749 55.355 5.397 1.00 0.00 C
|
| 807 |
+
ATOM 806 CB TRP A 99 -1.963 57.294 6.771 1.00 0.00 C
|
| 808 |
+
ATOM 807 O TRP A 99 -1.954 54.505 4.985 1.00 0.00 O
|
| 809 |
+
ATOM 808 CG TRP A 99 -1.037 58.473 6.774 1.00 0.00 C
|
| 810 |
+
ATOM 809 CD1 TRP A 99 -1.347 59.764 7.100 1.00 0.00 C
|
| 811 |
+
ATOM 810 CD2 TRP A 99 0.352 58.468 6.429 1.00 0.00 C
|
| 812 |
+
ATOM 811 CE2 TRP A 99 0.822 59.793 6.570 1.00 0.00 C
|
| 813 |
+
ATOM 812 CE3 TRP A 99 1.246 57.471 6.015 1.00 0.00 C
|
| 814 |
+
ATOM 813 NE1 TRP A 99 -0.233 60.562 6.980 1.00 0.00 N
|
| 815 |
+
ATOM 814 CH2 TRP A 99 3.002 59.152 5.907 1.00 0.00 C
|
| 816 |
+
ATOM 815 CZ2 TRP A 99 2.148 60.145 6.310 1.00 0.00 C
|
| 817 |
+
ATOM 816 CZ3 TRP A 99 2.565 57.825 5.758 1.00 0.00 C
|
| 818 |
+
ATOM 817 N ILE A 100 -3.953 55.020 5.877 1.00 0.00 N
|
| 819 |
+
ATOM 818 CA ILE A 100 -4.393 53.631 5.944 1.00 0.00 C
|
| 820 |
+
ATOM 819 C ILE A 100 -4.420 53.029 4.541 1.00 0.00 C
|
| 821 |
+
ATOM 820 CB ILE A 100 -5.783 53.509 6.607 1.00 0.00 C
|
| 822 |
+
ATOM 821 O ILE A 100 -3.963 51.903 4.333 1.00 0.00 O
|
| 823 |
+
ATOM 822 CG1 ILE A 100 -5.694 53.844 8.100 1.00 0.00 C
|
| 824 |
+
ATOM 823 CG2 ILE A 100 -6.362 52.108 6.392 1.00 0.00 C
|
| 825 |
+
ATOM 824 CD1 ILE A 100 -7.047 53.956 8.791 1.00 0.00 C
|
| 826 |
+
ATOM 825 N GLN A 101 -4.862 53.808 3.584 1.00 0.00 N
|
| 827 |
+
ATOM 826 CA GLN A 101 -4.909 53.348 2.200 1.00 0.00 C
|
| 828 |
+
ATOM 827 C GLN A 101 -3.503 53.153 1.638 1.00 0.00 C
|
| 829 |
+
ATOM 828 CB GLN A 101 -5.690 54.336 1.331 1.00 0.00 C
|
| 830 |
+
ATOM 829 O GLN A 101 -3.234 52.161 0.958 1.00 0.00 O
|
| 831 |
+
ATOM 830 CG GLN A 101 -7.194 54.305 1.565 1.00 0.00 C
|
| 832 |
+
ATOM 831 CD GLN A 101 -7.942 55.307 0.706 1.00 0.00 C
|
| 833 |
+
ATOM 832 NE2 GLN A 101 -9.265 55.329 0.835 1.00 0.00 N
|
| 834 |
+
ATOM 833 OE1 GLN A 101 -7.336 56.057 -0.067 1.00 0.00 O
|
| 835 |
+
ATOM 834 N ALA A 102 -2.657 54.081 1.894 1.00 0.00 N
|
| 836 |
+
ATOM 835 CA ALA A 102 -1.282 53.994 1.406 1.00 0.00 C
|
| 837 |
+
ATOM 836 C ALA A 102 -0.573 52.773 1.984 1.00 0.00 C
|
| 838 |
+
ATOM 837 CB ALA A 102 -0.513 55.267 1.752 1.00 0.00 C
|
| 839 |
+
ATOM 838 O ALA A 102 0.148 52.071 1.272 1.00 0.00 O
|
| 840 |
+
ATOM 839 N ILE A 103 -0.725 52.502 3.251 1.00 0.00 N
|
| 841 |
+
ATOM 840 CA ILE A 103 -0.084 51.375 3.919 1.00 0.00 C
|
| 842 |
+
ATOM 841 C ILE A 103 -0.678 50.065 3.405 1.00 0.00 C
|
| 843 |
+
ATOM 842 CB ILE A 103 -0.237 51.466 5.454 1.00 0.00 C
|
| 844 |
+
ATOM 843 O ILE A 103 0.053 49.112 3.124 1.00 0.00 O
|
| 845 |
+
ATOM 844 CG1 ILE A 103 0.622 52.610 6.008 1.00 0.00 C
|
| 846 |
+
ATOM 845 CG2 ILE A 103 0.134 50.135 6.114 1.00 0.00 C
|
| 847 |
+
ATOM 846 CD1 ILE A 103 0.283 53.000 7.441 1.00 0.00 C
|
| 848 |
+
ATOM 847 N SER A 104 -1.976 50.001 3.173 1.00 0.00 N
|
| 849 |
+
ATOM 848 CA SER A 104 -2.657 48.796 2.709 1.00 0.00 C
|
| 850 |
+
ATOM 849 C SER A 104 -2.271 48.462 1.272 1.00 0.00 C
|
| 851 |
+
ATOM 850 CB SER A 104 -4.173 48.962 2.813 1.00 0.00 C
|
| 852 |
+
ATOM 851 O SER A 104 -2.247 47.291 0.887 1.00 0.00 O
|
| 853 |
+
ATOM 852 OG SER A 104 -4.576 49.066 4.167 1.00 0.00 O
|
| 854 |
+
ATOM 853 N SER A 105 -1.942 49.479 0.540 1.00 0.00 N
|
| 855 |
+
ATOM 854 CA SER A 105 -1.590 49.279 -0.862 1.00 0.00 C
|
| 856 |
+
ATOM 855 C SER A 105 -0.115 48.925 -1.017 1.00 0.00 C
|
| 857 |
+
ATOM 856 CB SER A 105 -1.912 50.531 -1.680 1.00 0.00 C
|
| 858 |
+
ATOM 857 O SER A 105 0.347 48.640 -2.124 1.00 0.00 O
|
| 859 |
+
ATOM 858 OG SER A 105 -3.304 50.794 -1.671 1.00 0.00 O
|
| 860 |
+
ATOM 859 N ALA A 106 0.598 48.934 0.118 1.00 0.00 N
|
| 861 |
+
ATOM 860 CA ALA A 106 2.028 48.641 0.070 1.00 0.00 C
|
| 862 |
+
ATOM 861 C ALA A 106 2.279 47.136 0.069 1.00 0.00 C
|
| 863 |
+
ATOM 862 CB ALA A 106 2.745 49.297 1.248 1.00 0.00 C
|
| 864 |
+
ATOM 863 O ALA A 106 3.170 46.650 -0.631 1.00 0.00 O
|
| 865 |
+
ATOM 864 OXT ALA A 106 1.368 47.045 0.842 1.00 0.00 O
|
| 866 |
+
TER 865 ALA A 106
|
| 867 |
+
END
|
1btn/1btn_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1c5s/1c5s_ligand.mol2
ADDED
|
@@ -0,0 +1,59 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:47 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1c5s_ligand
|
| 7 |
+
21 22 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 C0 46.0670 18.1780 54.2560 C.cat 1 ESX 0.2497
|
| 14 |
+
2 C1 45.8750 19.2150 53.3870 C.2 1 ESX 0.0847
|
| 15 |
+
3 N1 46.5760 18.4090 55.4250 N.pl3 1 ESX -0.2706
|
| 16 |
+
4 N2 45.7310 17.0050 53.8170 N.pl3 1 ESX -0.2706
|
| 17 |
+
5 S2 45.0680 18.9640 51.7180 S.3 1 ESX -0.0326
|
| 18 |
+
6 C3 45.2060 20.6700 51.2840 C.ar 1 ESX 0.0376
|
| 19 |
+
7 C4 45.8110 21.3380 52.3400 C.ar 1 ESX -0.0254
|
| 20 |
+
8 C5 46.1700 20.5660 53.4500 C.2 1 ESX -0.0553
|
| 21 |
+
9 C6 44.8030 21.3060 50.1230 C.ar 1 ESX -0.0499
|
| 22 |
+
10 C7 45.0050 22.6670 49.9900 C.ar 1 ESX -0.0705
|
| 23 |
+
11 C8 45.6130 23.3700 51.0240 C.ar 1 ESX -0.0718
|
| 24 |
+
12 C9 46.0110 22.7070 52.1910 C.ar 1 ESX -0.0666
|
| 25 |
+
13 H1 46.8171 19.3717 55.7006 H 1 ESX 0.3182
|
| 26 |
+
14 H2 46.7395 17.6299 56.0786 H 1 ESX 0.3182
|
| 27 |
+
15 H3 45.3314 16.9034 52.8731 H 1 ESX 0.3182
|
| 28 |
+
16 H4 45.8638 16.1749 54.4122 H 1 ESX 0.3182
|
| 29 |
+
17 H5 46.6568 21.0055 54.3194 H 1 ESX 0.0423
|
| 30 |
+
18 H6 44.3332 20.7422 49.3252 H 1 ESX 0.0570
|
| 31 |
+
19 H7 44.6924 23.1812 49.0883 H 1 ESX 0.0566
|
| 32 |
+
20 H8 45.7797 24.4366 50.9261 H 1 ESX 0.0556
|
| 33 |
+
21 H9 46.4818 23.2682 52.9901 H 1 ESX 0.0570
|
| 34 |
+
@<TRIPOS>BOND
|
| 35 |
+
1 1 4 ar
|
| 36 |
+
2 1 3 ar
|
| 37 |
+
3 1 2 1
|
| 38 |
+
4 2 8 2
|
| 39 |
+
5 2 5 1
|
| 40 |
+
6 5 6 1
|
| 41 |
+
7 6 9 ar
|
| 42 |
+
8 6 7 ar
|
| 43 |
+
9 7 12 ar
|
| 44 |
+
10 7 8 1
|
| 45 |
+
11 12 11 ar
|
| 46 |
+
12 11 10 ar
|
| 47 |
+
13 10 9 ar
|
| 48 |
+
14 3 13 1
|
| 49 |
+
15 3 14 1
|
| 50 |
+
16 4 15 1
|
| 51 |
+
17 4 16 1
|
| 52 |
+
18 8 17 1
|
| 53 |
+
19 9 18 1
|
| 54 |
+
20 10 19 1
|
| 55 |
+
21 11 20 1
|
| 56 |
+
22 12 21 1
|
| 57 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 58 |
+
1 ESX 1
|
| 59 |
+
|
1c5s/1c5s_ligand.sdf
ADDED
|
@@ -0,0 +1,47 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
1c5s_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
20 21 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
46.0670 18.1780 54.2560 C 0 0 0 0 0
|
| 6 |
+
45.8750 19.2150 53.3870 C 0 0 0 0 0
|
| 7 |
+
46.5760 18.4090 55.4250 N 0 0 0 0 0
|
| 8 |
+
45.7310 17.0050 53.8170 N 0 0 0 0 0
|
| 9 |
+
45.0680 18.9640 51.7180 S 0 0 0 0 0
|
| 10 |
+
45.2060 20.6700 51.2840 C 0 0 0 0 0
|
| 11 |
+
45.8110 21.3380 52.3400 C 0 0 0 0 0
|
| 12 |
+
46.1700 20.5660 53.4500 C 0 0 0 0 0
|
| 13 |
+
44.8030 21.3060 50.1230 C 0 0 0 0 0
|
| 14 |
+
45.0050 22.6670 49.9900 C 0 0 0 0 0
|
| 15 |
+
45.6130 23.3700 51.0240 C 0 0 0 0 0
|
| 16 |
+
46.0110 22.7070 52.1910 C 0 0 0 0 0
|
| 17 |
+
46.8306 19.3601 55.6915 H 0 0 0 0 0
|
| 18 |
+
45.8625 16.1830 54.4064 H 0 0 0 0 0
|
| 19 |
+
45.3352 16.9044 52.8823 H 0 0 0 0 0
|
| 20 |
+
46.6572 21.0059 54.3202 H 0 0 0 0 0
|
| 21 |
+
44.3307 20.7390 49.3208 H 0 0 0 0 0
|
| 22 |
+
44.6907 23.1840 49.0833 H 0 0 0 0 0
|
| 23 |
+
45.7806 24.4425 50.9255 H 0 0 0 0 0
|
| 24 |
+
46.4844 23.2713 52.9945 H 0 0 0 0 0
|
| 25 |
+
1 4 1 0 0 0
|
| 26 |
+
1 3 2 0 0 0
|
| 27 |
+
1 2 1 0 0 0
|
| 28 |
+
2 8 4 0 0 0
|
| 29 |
+
2 5 4 0 0 0
|
| 30 |
+
5 6 4 0 0 0
|
| 31 |
+
6 9 4 0 0 0
|
| 32 |
+
6 7 4 0 0 0
|
| 33 |
+
7 12 4 0 0 0
|
| 34 |
+
7 8 4 0 0 0
|
| 35 |
+
12 11 4 0 0 0
|
| 36 |
+
11 10 4 0 0 0
|
| 37 |
+
10 9 4 0 0 0
|
| 38 |
+
3 13 1 0 0 0
|
| 39 |
+
4 14 1 0 0 0
|
| 40 |
+
4 15 1 0 0 0
|
| 41 |
+
8 16 1 0 0 0
|
| 42 |
+
9 17 1 0 0 0
|
| 43 |
+
10 18 1 0 0 0
|
| 44 |
+
11 19 1 0 0 0
|
| 45 |
+
12 20 1 0 0 0
|
| 46 |
+
M END
|
| 47 |
+
$$$$
|
1c5s/1c5s_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1c5s/1c5s_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1g9d/1g9d_ligand.mol2
ADDED
|
@@ -0,0 +1,107 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
# Name: 1g9d_ligand
|
| 2 |
+
# Creating user name: wangrx
|
| 3 |
+
# Creation time: Tue Sep 11 10:43:02 2018
|
| 4 |
+
|
| 5 |
+
# Modifying user name: wangrx
|
| 6 |
+
# Modification time: Tue Sep 11 10:43:33 2018
|
| 7 |
+
|
| 8 |
+
@<TRIPOS>MOLECULE
|
| 9 |
+
1g9d_ligand
|
| 10 |
+
43 46 1 0 0
|
| 11 |
+
SMALL
|
| 12 |
+
GAST_HUCK
|
| 13 |
+
|
| 14 |
+
|
| 15 |
+
@<TRIPOS>ATOM
|
| 16 |
+
1 C1 10.7300 -9.4620 23.6580 C.ar 1 NON 0.0090
|
| 17 |
+
2 C2 9.8430 -8.8330 24.5780 C.ar 1 NON -0.0713
|
| 18 |
+
3 C3 8.7250 -8.1070 24.1030 C.ar 1 NON -0.0420
|
| 19 |
+
4 C4 8.5430 -8.0410 22.7360 C.ar 1 NON 0.0787
|
| 20 |
+
5 C5 9.3990 -8.6510 21.8570 C.ar 1 NON 0.0217
|
| 21 |
+
6 C6 10.4960 -9.3630 22.2770 C.ar 1 NON -0.0601
|
| 22 |
+
7 C7 11.9330 -10.2410 24.1410 C.cat 1 NON 0.2286
|
| 23 |
+
8 C8 7.7300 -7.6130 20.5580 C.2 1 NON 0.1412
|
| 24 |
+
9 C9 6.8770 -7.1460 19.4090 C.3 1 NON 0.1108
|
| 25 |
+
10 N1 11.7500 -11.5360 24.8800 N.pl3 1 NON -0.2733
|
| 26 |
+
11 N2 13.3110 -9.7160 23.8620 N.pl3 1 NON -0.2733
|
| 27 |
+
12 N3 7.4620 -7.3610 21.9900 N.pl3 1 NON -0.2443
|
| 28 |
+
13 N4 8.9520 -8.4250 20.4650 N.2 1 NON -0.3147
|
| 29 |
+
14 C1' 1.6580 -10.3520 20.7200 C.ar 1 NON 0.0111
|
| 30 |
+
15 C2' 1.0620 -9.2840 20.0330 C.ar 1 NON -0.0732
|
| 31 |
+
16 C3' 1.8470 -8.2510 19.5110 C.ar 1 NON -0.0653
|
| 32 |
+
17 C4' 3.1990 -8.2940 19.6790 C.ar 1 NON 0.0217
|
| 33 |
+
18 C5' 3.8070 -9.3240 20.3450 C.ar 1 NON 0.0787
|
| 34 |
+
19 C6' 3.0750 -10.3840 20.8910 C.ar 1 NON -0.0368
|
| 35 |
+
20 C7' 0.7540 -11.4460 21.2600 C.cat 1 NON 0.2293
|
| 36 |
+
21 C8' 5.5190 -7.8070 19.6370 C.2 1 NON 0.1412
|
| 37 |
+
22 N1' 0.9390 -12.8650 20.7990 N.pl3 1 NON -0.2731
|
| 38 |
+
23 N2' -0.3590 -11.0920 22.2190 N.pl3 1 NON -0.2731
|
| 39 |
+
24 N3' 4.2040 -7.2950 19.1980 N.2 1 NON -0.3147
|
| 40 |
+
25 N4' 5.2760 -9.0980 20.3670 N.pl3 1 NON -0.2443
|
| 41 |
+
26 H19 10.0247 -8.9106 25.6439 H 1 NON 0.0529
|
| 42 |
+
27 H20 8.0378 -7.6213 24.7863 H 1 NON 0.0542
|
| 43 |
+
28 H21 11.1616 -9.8347 21.5632 H 1 NON 0.0536
|
| 44 |
+
29 H22 7.3086 -7.4683 18.4499 H 1 NON 0.0794
|
| 45 |
+
30 H23 6.7809 -6.0503 19.4181 H 1 NON 0.0794
|
| 46 |
+
31 H24 12.5723 -12.0630 25.2070 H 1 NON 0.3180
|
| 47 |
+
32 H25 10.8022 -11.8969 25.0597 H 1 NON 0.3180
|
| 48 |
+
33 H26 13.4307 -8.8275 23.3549 H 1 NON 0.3180
|
| 49 |
+
34 H27 14.1370 -10.2442 24.1776 H 1 NON 0.3180
|
| 50 |
+
35 H28 6.6803 -6.8209 22.3878 H 1 NON 0.2324
|
| 51 |
+
36 H29 -0.0142 -9.2592 19.9059 H 1 NON 0.0516
|
| 52 |
+
37 H30 1.3860 -7.4264 18.9794 H 1 NON 0.0536
|
| 53 |
+
38 H31 3.5626 -11.1943 21.4208 H 1 NON 0.0541
|
| 54 |
+
39 H32 0.3271 -13.6089 21.1638 H 1 NON 0.3180
|
| 55 |
+
40 H33 1.6776 -13.0932 20.1184 H 1 NON 0.3180
|
| 56 |
+
41 H34 -0.4799 -10.1177 22.5306 H 1 NON 0.3180
|
| 57 |
+
42 H35 -0.9967 -11.8250 22.5610 H 1 NON 0.3180
|
| 58 |
+
43 H36 5.9871 -9.7062 20.7976 H 1 NON 0.2324
|
| 59 |
+
@<TRIPOS>BOND
|
| 60 |
+
1 1 2 ar
|
| 61 |
+
2 6 1 ar
|
| 62 |
+
3 1 7 1
|
| 63 |
+
4 3 2 ar
|
| 64 |
+
5 4 3 ar
|
| 65 |
+
6 5 4 ar
|
| 66 |
+
7 12 4 1
|
| 67 |
+
8 5 6 ar
|
| 68 |
+
9 13 5 1
|
| 69 |
+
10 7 10 ar
|
| 70 |
+
11 7 11 ar
|
| 71 |
+
12 9 8 1
|
| 72 |
+
13 8 12 1
|
| 73 |
+
14 8 13 2
|
| 74 |
+
15 21 9 1
|
| 75 |
+
16 15 14 ar
|
| 76 |
+
17 19 14 ar
|
| 77 |
+
18 14 20 1
|
| 78 |
+
19 16 15 ar
|
| 79 |
+
20 17 16 ar
|
| 80 |
+
21 17 18 ar
|
| 81 |
+
22 24 17 1
|
| 82 |
+
23 18 19 ar
|
| 83 |
+
24 18 25 1
|
| 84 |
+
25 20 22 ar
|
| 85 |
+
26 20 23 ar
|
| 86 |
+
27 21 24 2
|
| 87 |
+
28 21 25 1
|
| 88 |
+
29 2 26 1
|
| 89 |
+
30 3 27 1
|
| 90 |
+
31 6 28 1
|
| 91 |
+
32 9 29 1
|
| 92 |
+
33 9 30 1
|
| 93 |
+
34 10 31 1
|
| 94 |
+
35 10 32 1
|
| 95 |
+
36 11 33 1
|
| 96 |
+
37 11 34 1
|
| 97 |
+
38 12 35 1
|
| 98 |
+
39 15 36 1
|
| 99 |
+
40 16 37 1
|
| 100 |
+
41 19 38 1
|
| 101 |
+
42 22 39 1
|
| 102 |
+
43 22 40 1
|
| 103 |
+
44 23 41 1
|
| 104 |
+
45 23 42 1
|
| 105 |
+
46 25 43 1
|
| 106 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 107 |
+
1 NON 1 PERM 0 **** **** 0 ROOT
|
1g9d/1g9d_ligand.sdf
ADDED
|
@@ -0,0 +1,87 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
1g9d_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
39 42 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
10.7300 -9.4620 23.6580 C 0 0 0 0 0
|
| 6 |
+
9.8430 -8.8330 24.5780 C 0 0 0 0 0
|
| 7 |
+
8.7250 -8.1070 24.1030 C 0 0 0 0 0
|
| 8 |
+
8.5430 -8.0410 22.7360 C 0 0 0 0 0
|
| 9 |
+
9.3990 -8.6510 21.8570 C 0 0 0 0 0
|
| 10 |
+
10.4960 -9.3630 22.2770 C 0 0 0 0 0
|
| 11 |
+
11.9330 -10.2410 24.1410 C 0 0 0 0 0
|
| 12 |
+
7.7300 -7.6130 20.5580 C 0 0 0 0 0
|
| 13 |
+
6.8770 -7.1460 19.4090 C 0 0 0 0 0
|
| 14 |
+
11.7500 -11.5360 24.8800 N 0 0 0 0 0
|
| 15 |
+
13.3110 -9.7160 23.8620 N 0 0 0 0 0
|
| 16 |
+
7.4620 -7.3610 21.9900 N 0 0 0 0 0
|
| 17 |
+
8.9520 -8.4250 20.4650 N 0 0 0 0 0
|
| 18 |
+
1.6580 -10.3520 20.7200 C 0 0 0 0 0
|
| 19 |
+
1.0620 -9.2840 20.0330 C 0 0 0 0 0
|
| 20 |
+
1.8470 -8.2510 19.5110 C 0 0 0 0 0
|
| 21 |
+
3.1990 -8.2940 19.6790 C 0 0 0 0 0
|
| 22 |
+
3.8070 -9.3240 20.3450 C 0 0 0 0 0
|
| 23 |
+
3.0750 -10.3840 20.8910 C 0 0 0 0 0
|
| 24 |
+
0.7540 -11.4460 21.2600 C 0 0 0 0 0
|
| 25 |
+
5.5190 -7.8070 19.6370 C 0 0 0 0 0
|
| 26 |
+
0.9390 -12.8650 20.7990 N 0 0 0 0 0
|
| 27 |
+
-0.3590 -11.0920 22.2190 N 0 0 0 0 0
|
| 28 |
+
4.2040 -7.2950 19.1980 N 0 0 0 0 0
|
| 29 |
+
5.2760 -9.0980 20.3670 N 0 0 0 0 0
|
| 30 |
+
10.0257 -8.9110 25.6498 H 0 0 0 0 0
|
| 31 |
+
8.0340 -7.6186 24.7901 H 0 0 0 0 0
|
| 32 |
+
11.1653 -9.8373 21.5593 H 0 0 0 0 0
|
| 33 |
+
7.3064 -7.4229 18.4462 H 0 0 0 0 0
|
| 34 |
+
6.7990 -6.0593 19.3771 H 0 0 0 0 0
|
| 35 |
+
12.5646 -12.0631 25.1948 H 0 0 0 0 0
|
| 36 |
+
10.8112 -11.8882 25.0670 H 0 0 0 0 0
|
| 37 |
+
14.1290 -10.2390 24.1746 H 0 0 0 0 0
|
| 38 |
+
-0.0202 -9.2591 19.9052 H 0 0 0 0 0
|
| 39 |
+
1.3835 -7.4218 18.9765 H 0 0 0 0 0
|
| 40 |
+
3.5653 -11.1988 21.4238 H 0 0 0 0 0
|
| 41 |
+
1.6705 -13.0910 20.1250 H 0 0 0 0 0
|
| 42 |
+
-0.9905 -11.8179 22.5577 H 0 0 0 0 0
|
| 43 |
+
-0.4787 -10.1272 22.5276 H 0 0 0 0 0
|
| 44 |
+
1 2 4 0 0 0
|
| 45 |
+
6 1 4 0 0 0
|
| 46 |
+
1 7 1 0 0 0
|
| 47 |
+
3 2 4 0 0 0
|
| 48 |
+
4 3 4 0 0 0
|
| 49 |
+
5 4 4 0 0 0
|
| 50 |
+
12 4 4 0 0 0
|
| 51 |
+
5 6 4 0 0 0
|
| 52 |
+
13 5 4 0 0 0
|
| 53 |
+
7 10 1 0 0 0
|
| 54 |
+
7 11 2 0 0 0
|
| 55 |
+
9 8 1 0 0 0
|
| 56 |
+
8 12 4 0 0 0
|
| 57 |
+
8 13 4 0 0 0
|
| 58 |
+
21 9 1 0 0 0
|
| 59 |
+
15 14 4 0 0 0
|
| 60 |
+
19 14 4 0 0 0
|
| 61 |
+
14 20 1 0 0 0
|
| 62 |
+
16 15 4 0 0 0
|
| 63 |
+
17 16 4 0 0 0
|
| 64 |
+
17 18 4 0 0 0
|
| 65 |
+
24 17 4 0 0 0
|
| 66 |
+
18 19 4 0 0 0
|
| 67 |
+
18 25 4 0 0 0
|
| 68 |
+
20 22 2 0 0 0
|
| 69 |
+
20 23 1 0 0 0
|
| 70 |
+
21 24 4 0 0 0
|
| 71 |
+
21 25 4 0 0 0
|
| 72 |
+
2 26 1 0 0 0
|
| 73 |
+
3 27 1 0 0 0
|
| 74 |
+
6 28 1 0 0 0
|
| 75 |
+
9 29 1 0 0 0
|
| 76 |
+
9 30 1 0 0 0
|
| 77 |
+
10 31 1 0 0 0
|
| 78 |
+
10 32 1 0 0 0
|
| 79 |
+
11 33 1 0 0 0
|
| 80 |
+
15 34 1 0 0 0
|
| 81 |
+
16 35 1 0 0 0
|
| 82 |
+
19 36 1 0 0 0
|
| 83 |
+
22 37 1 0 0 0
|
| 84 |
+
23 38 1 0 0 0
|
| 85 |
+
23 39 1 0 0 0
|
| 86 |
+
M END
|
| 87 |
+
$$$$
|
1g9d/1g9d_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1g9d/1g9d_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1iy7/1iy7_ligand.mol2
ADDED
|
@@ -0,0 +1,70 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:49 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1iy7_ligand
|
| 7 |
+
27 27 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 C1 5.5640 -9.5750 12.5890 C.ar 1 CXA -0.0396
|
| 14 |
+
2 C2 6.4700 -8.6550 11.9840 C.ar 1 CXA -0.0602
|
| 15 |
+
3 C3 6.1860 -8.0880 10.7100 C.ar 1 CXA -0.0686
|
| 16 |
+
4 C4 4.9950 -8.4330 10.0260 C.ar 1 CXA -0.0687
|
| 17 |
+
5 C5 4.0960 -9.3430 10.6130 C.ar 1 CXA -0.0686
|
| 18 |
+
6 C6 4.3830 -9.9050 11.8760 C.ar 1 CXA -0.0602
|
| 19 |
+
7 C12 5.8360 -10.1860 13.9590 C.3 1 CXA 0.0125
|
| 20 |
+
8 C13 5.3710 -9.3430 15.2250 C.3 1 CXA 0.1004
|
| 21 |
+
9 C14 3.8240 -9.1650 15.2020 C.2 1 CXA 0.0584
|
| 22 |
+
10 O15 3.4260 -7.9600 14.7460 O.co2 1 CXA -0.5669
|
| 23 |
+
11 O16 3.0340 -9.9880 15.5480 O.co2 1 CXA -0.5669
|
| 24 |
+
12 N17 5.6840 -9.9530 16.5590 N.am 1 CXA -0.2176
|
| 25 |
+
13 S18 5.5240 -9.0860 18.0720 S.o2 1 CXA 0.1152
|
| 26 |
+
14 N19 6.5090 -7.7220 18.3080 N.am 1 CXA -0.2488
|
| 27 |
+
15 O20 5.9080 -9.9330 19.1610 O.2 1 CXA -0.1356
|
| 28 |
+
16 O21 4.2640 -8.4050 18.0460 O.2 1 CXA -0.1356
|
| 29 |
+
17 H1 7.3844 -8.3848 12.4997 H 1 CXA 0.0557
|
| 30 |
+
18 H2 6.8836 -7.3898 10.2617 H 1 CXA 0.0599
|
| 31 |
+
19 H3 4.7772 -7.9991 9.0568 H 1 CXA 0.0559
|
| 32 |
+
20 H4 3.1827 -9.6126 10.0951 H 1 CXA 0.0599
|
| 33 |
+
21 H5 3.6821 -10.6074 12.3125 H 1 CXA 0.0557
|
| 34 |
+
22 H6 6.9214 -10.3427 14.0440 H 1 CXA 0.0463
|
| 35 |
+
23 H7 5.3210 -11.1572 13.9985 H 1 CXA 0.0463
|
| 36 |
+
24 H8 5.8583 -8.3585 15.1682 H 1 CXA 0.0703
|
| 37 |
+
25 H9 5.9996 -10.9015 16.5857 H 1 CXA 0.1712
|
| 38 |
+
26 H10 6.4461 -7.2011 19.1593 H 1 CXA 0.1648
|
| 39 |
+
27 H11 7.1516 -7.4400 17.5956 H 1 CXA 0.1648
|
| 40 |
+
@<TRIPOS>BOND
|
| 41 |
+
1 1 2 ar
|
| 42 |
+
2 1 6 ar
|
| 43 |
+
3 1 7 1
|
| 44 |
+
4 2 3 ar
|
| 45 |
+
5 3 4 ar
|
| 46 |
+
6 4 5 ar
|
| 47 |
+
7 5 6 ar
|
| 48 |
+
8 7 8 1
|
| 49 |
+
9 8 9 1
|
| 50 |
+
10 8 12 1
|
| 51 |
+
11 9 10 ar
|
| 52 |
+
12 9 11 ar
|
| 53 |
+
13 12 13 am
|
| 54 |
+
14 13 14 am
|
| 55 |
+
15 13 15 2
|
| 56 |
+
16 13 16 2
|
| 57 |
+
17 2 17 1
|
| 58 |
+
18 3 18 1
|
| 59 |
+
19 4 19 1
|
| 60 |
+
20 5 20 1
|
| 61 |
+
21 6 21 1
|
| 62 |
+
22 7 22 1
|
| 63 |
+
23 7 23 1
|
| 64 |
+
24 8 24 1
|
| 65 |
+
25 12 25 1
|
| 66 |
+
26 14 26 1
|
| 67 |
+
27 14 27 1
|
| 68 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 69 |
+
1 CXA 1
|
| 70 |
+
|
1iy7/1iy7_ligand.sdf
ADDED
|
@@ -0,0 +1,62 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
1iy7_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
28 28 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
5.5640 -9.5750 12.5890 C 0 0 0 0 0
|
| 6 |
+
6.4700 -8.6550 11.9840 C 0 0 0 0 0
|
| 7 |
+
6.1860 -8.0880 10.7100 C 0 0 0 0 0
|
| 8 |
+
4.9950 -8.4330 10.0260 C 0 0 0 0 0
|
| 9 |
+
4.0960 -9.3430 10.6130 C 0 0 0 0 0
|
| 10 |
+
4.3830 -9.9050 11.8760 C 0 0 0 0 0
|
| 11 |
+
5.8360 -10.1860 13.9590 C 0 0 0 0 0
|
| 12 |
+
5.3710 -9.3430 15.2250 C 0 0 0 0 0
|
| 13 |
+
3.8240 -9.1650 15.2020 C 0 0 0 0 0
|
| 14 |
+
3.4260 -7.9600 14.7460 O 0 0 0 0 0
|
| 15 |
+
3.0340 -9.9880 15.5480 O 0 0 0 0 0
|
| 16 |
+
5.6840 -9.9530 16.5590 N 0 0 0 0 0
|
| 17 |
+
5.5240 -9.0860 18.0720 S 0 0 0 0 0
|
| 18 |
+
6.5090 -7.7220 18.3080 N 0 0 0 0 0
|
| 19 |
+
5.9080 -9.9330 19.1610 O 0 0 0 0 0
|
| 20 |
+
4.2640 -8.4050 18.0460 O 0 0 0 0 0
|
| 21 |
+
7.3894 -8.3833 12.5026 H 0 0 0 0 0
|
| 22 |
+
6.8874 -7.3859 10.2593 H 0 0 0 0 0
|
| 23 |
+
4.7760 -7.9967 9.0514 H 0 0 0 0 0
|
| 24 |
+
3.1776 -9.6140 10.0922 H 0 0 0 0 0
|
| 25 |
+
3.6783 -10.6113 12.3149 H 0 0 0 0 0
|
| 26 |
+
6.9197 -10.2724 14.0385 H 0 0 0 0 0
|
| 27 |
+
5.2655 -11.1142 13.9914 H 0 0 0 0 0
|
| 28 |
+
5.9289 -8.4109 15.1359 H 0 0 0 0 0
|
| 29 |
+
4.1966 -7.4354 14.5168 H 0 0 0 0 0
|
| 30 |
+
6.0059 -10.9205 16.5862 H 0 0 0 0 0
|
| 31 |
+
7.1592 -7.6922 19.0933 H 0 0 0 0 0
|
| 32 |
+
6.4502 -6.9329 17.6644 H 0 0 0 0 0
|
| 33 |
+
1 2 4 0 0 0
|
| 34 |
+
1 6 4 0 0 0
|
| 35 |
+
1 7 1 0 0 0
|
| 36 |
+
2 3 4 0 0 0
|
| 37 |
+
3 4 4 0 0 0
|
| 38 |
+
4 5 4 0 0 0
|
| 39 |
+
5 6 4 0 0 0
|
| 40 |
+
7 8 1 0 0 0
|
| 41 |
+
8 9 1 0 0 0
|
| 42 |
+
8 12 1 0 0 0
|
| 43 |
+
9 10 1 0 0 0
|
| 44 |
+
9 11 2 0 0 0
|
| 45 |
+
12 13 1 0 0 0
|
| 46 |
+
13 14 1 0 0 0
|
| 47 |
+
13 15 2 0 0 0
|
| 48 |
+
13 16 2 0 0 0
|
| 49 |
+
2 17 1 0 0 0
|
| 50 |
+
3 18 1 0 0 0
|
| 51 |
+
4 19 1 0 0 0
|
| 52 |
+
5 20 1 0 0 0
|
| 53 |
+
6 21 1 0 0 0
|
| 54 |
+
7 22 1 0 0 0
|
| 55 |
+
7 23 1 0 0 0
|
| 56 |
+
8 24 1 0 0 0
|
| 57 |
+
10 25 1 0 0 0
|
| 58 |
+
12 26 1 0 0 0
|
| 59 |
+
14 27 1 0 0 0
|
| 60 |
+
14 28 1 0 0 0
|
| 61 |
+
M END
|
| 62 |
+
$$$$
|
1iy7/1iy7_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1iy7/1iy7_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1mrx/1mrx_ligand.mol2
ADDED
|
@@ -0,0 +1,166 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:50 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1mrx_ligand
|
| 7 |
+
74 76 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 C1 10.8540 17.8030 18.9150 C.ar 1 K57 -0.0355
|
| 14 |
+
2 C2 10.8460 18.4860 17.6850 C.ar 1 K57 -0.0720
|
| 15 |
+
3 C3 11.9030 19.3690 17.3700 C.ar 1 K57 -0.0597
|
| 16 |
+
4 C4 12.9890 19.5810 18.2850 C.ar 1 K57 0.0427
|
| 17 |
+
5 C5 12.9970 18.8820 19.5480 C.ar 1 K57 0.0036
|
| 18 |
+
6 C6 11.9130 17.9960 19.8320 C.ar 1 K57 0.0948
|
| 19 |
+
7 C7 14.1020 19.0350 20.5900 C.3 1 K57 -0.0293
|
| 20 |
+
8 C8 14.0800 20.5240 17.8970 C.2 1 K57 0.1980
|
| 21 |
+
9 N9 13.7210 21.7790 17.5260 N.am 1 K57 -0.2778
|
| 22 |
+
10 C10 14.6400 22.8260 17.0820 C.3 1 K57 0.0938
|
| 23 |
+
11 C11 14.3450 23.5460 15.7420 C.3 1 K57 0.0085
|
| 24 |
+
12 C12 14.7910 24.0120 18.0640 C.3 1 K57 0.1683
|
| 25 |
+
13 C13 16.1510 24.7410 18.2180 C.2 1 K57 0.2129
|
| 26 |
+
14 N14 17.2660 24.0940 18.7350 N.am 1 K57 -0.2383
|
| 27 |
+
15 C15 18.5740 24.7910 18.6420 C.3 1 K57 0.1485
|
| 28 |
+
16 C16 19.5090 24.1940 19.7340 C.3 1 K57 0.0532
|
| 29 |
+
17 S17 19.0750 22.4510 19.8340 S.3 1 K57 -0.1252
|
| 30 |
+
18 C18 17.3560 22.7620 19.3800 C.3 1 K57 0.0831
|
| 31 |
+
19 C19 14.1540 22.5370 14.6290 C.ar 1 K57 -0.0406
|
| 32 |
+
20 C20 15.2790 22.3390 13.7900 C.ar 1 K57 -0.0603
|
| 33 |
+
21 C21 15.2400 21.4220 12.7100 C.ar 1 K57 -0.0686
|
| 34 |
+
22 C22 14.0490 20.6920 12.4740 C.ar 1 K57 -0.0687
|
| 35 |
+
23 C23 12.9140 20.8770 13.3040 C.ar 1 K57 -0.0686
|
| 36 |
+
24 C24 12.9640 21.8000 14.3820 C.ar 1 K57 -0.0603
|
| 37 |
+
25 O25 13.6730 24.4750 18.7440 O.3 1 K57 -0.3689
|
| 38 |
+
26 O26 16.1730 25.8630 17.7130 O.2 1 K57 -0.3938
|
| 39 |
+
27 C27 19.2230 24.8250 21.1090 C.3 1 K57 -0.0463
|
| 40 |
+
28 C28 21.0220 24.3140 19.4160 C.3 1 K57 -0.0463
|
| 41 |
+
29 C29 19.0320 24.6000 17.1560 C.2 1 K57 0.2037
|
| 42 |
+
30 N30 19.5710 25.7230 16.5970 N.am 1 K57 -0.2797
|
| 43 |
+
31 C31 20.0920 25.8960 15.2210 C.3 1 K57 0.0447
|
| 44 |
+
32 O32 18.8890 23.5170 16.5900 O.2 1 K57 -0.3945
|
| 45 |
+
33 O33 11.8860 17.3100 21.0240 O.3 1 K57 -0.3358
|
| 46 |
+
34 O34 15.2680 20.1750 17.8920 O.2 1 K57 -0.3887
|
| 47 |
+
35 C35 20.5710 27.3550 15.1520 C.3 1 K57 -0.0396
|
| 48 |
+
36 C67 18.9750 25.6600 14.1830 C.3 1 K57 -0.0396
|
| 49 |
+
37 C71 21.2910 24.9600 14.9330 C.3 1 K57 -0.0396
|
| 50 |
+
38 H1 10.0444 17.1255 19.1609 H 1 K57 0.0556
|
| 51 |
+
39 H2 10.0337 18.3356 16.9832 H 1 K57 0.0543
|
| 52 |
+
40 H3 11.8939 19.8949 16.4222 H 1 K57 0.0556
|
| 53 |
+
41 H4 14.8561 19.7468 20.2229 H 1 K57 0.0382
|
| 54 |
+
42 H5 14.5758 18.0584 20.7682 H 1 K57 0.0382
|
| 55 |
+
43 H6 13.6705 19.4101 21.5297 H 1 K57 0.0382
|
| 56 |
+
44 H7 12.7478 22.0065 17.5590 H 1 K57 0.1850
|
| 57 |
+
45 H8 15.6172 22.3305 16.9846 H 1 K57 0.0630
|
| 58 |
+
46 H9 15.1891 24.2055 15.4918 H 1 K57 0.0451
|
| 59 |
+
47 H10 13.4293 24.1463 15.8475 H 1 K57 0.0451
|
| 60 |
+
48 H11 15.0410 23.3282 18.8885 H 1 K57 0.0863
|
| 61 |
+
49 H12 18.4539 25.8662 18.8406 H 1 K57 0.0816
|
| 62 |
+
50 H13 17.0130 21.9874 18.6783 H 1 K57 0.0640
|
| 63 |
+
51 H14 16.7265 22.7446 20.2819 H 1 K57 0.0640
|
| 64 |
+
52 H15 16.1873 22.9000 13.9780 H 1 K57 0.0557
|
| 65 |
+
53 H16 16.1072 21.2815 12.0750 H 1 K57 0.0599
|
| 66 |
+
54 H17 14.0049 19.9863 11.6523 H 1 K57 0.0559
|
| 67 |
+
55 H18 12.0075 20.3133 13.1153 H 1 K57 0.0599
|
| 68 |
+
56 H19 12.0960 21.9423 15.0155 H 1 K57 0.0557
|
| 69 |
+
57 H20 13.8408 24.4532 19.6788 H 1 K57 0.2134
|
| 70 |
+
58 H21 19.8958 24.3865 21.8607 H 1 K57 0.0245
|
| 71 |
+
59 H22 18.1785 24.6284 21.3926 H 1 K57 0.0245
|
| 72 |
+
60 H23 19.3904 25.9109 21.0561 H 1 K57 0.0245
|
| 73 |
+
61 H24 21.6053 23.8694 20.2358 H 1 K57 0.0245
|
| 74 |
+
62 H25 21.2910 25.3751 19.3081 H 1 K57 0.0245
|
| 75 |
+
63 H26 21.2430 23.7826 18.4786 H 1 K57 0.0245
|
| 76 |
+
64 H27 19.6201 26.5274 17.1890 H 1 K57 0.1857
|
| 77 |
+
65 H28 11.1066 16.7680 21.0586 H 1 K57 0.2456
|
| 78 |
+
66 H29 20.9754 27.5611 14.1500 H 1 K57 0.0254
|
| 79 |
+
67 H30 21.3558 27.5193 15.9050 H 1 K57 0.0254
|
| 80 |
+
68 H31 19.7246 28.0287 15.3515 H 1 K57 0.0254
|
| 81 |
+
69 H32 19.3820 25.7931 13.1698 H 1 K57 0.0254
|
| 82 |
+
70 H33 18.1616 26.3817 14.3491 H 1 K57 0.0254
|
| 83 |
+
71 H34 18.5851 24.6370 14.2901 H 1 K57 0.0254
|
| 84 |
+
72 H35 21.6438 25.1222 13.9038 H 1 K57 0.0254
|
| 85 |
+
73 H36 20.9756 23.9129 15.0516 H 1 K57 0.0254
|
| 86 |
+
74 H37 22.1056 25.1798 15.6388 H 1 K57 0.0254
|
| 87 |
+
@<TRIPOS>BOND
|
| 88 |
+
1 1 2 ar
|
| 89 |
+
2 1 6 ar
|
| 90 |
+
3 2 3 ar
|
| 91 |
+
4 3 4 ar
|
| 92 |
+
5 4 5 ar
|
| 93 |
+
6 4 8 1
|
| 94 |
+
7 5 6 ar
|
| 95 |
+
8 5 7 1
|
| 96 |
+
9 6 33 1
|
| 97 |
+
10 8 9 am
|
| 98 |
+
11 8 34 2
|
| 99 |
+
12 9 10 1
|
| 100 |
+
13 10 11 1
|
| 101 |
+
14 10 12 1
|
| 102 |
+
15 11 19 1
|
| 103 |
+
16 12 13 1
|
| 104 |
+
17 12 25 1
|
| 105 |
+
18 13 14 am
|
| 106 |
+
19 13 26 2
|
| 107 |
+
20 14 15 1
|
| 108 |
+
21 14 18 1
|
| 109 |
+
22 15 16 1
|
| 110 |
+
23 15 29 1
|
| 111 |
+
24 16 17 1
|
| 112 |
+
25 16 27 1
|
| 113 |
+
26 16 28 1
|
| 114 |
+
27 17 18 1
|
| 115 |
+
28 19 20 ar
|
| 116 |
+
29 19 24 ar
|
| 117 |
+
30 20 21 ar
|
| 118 |
+
31 21 22 ar
|
| 119 |
+
32 22 23 ar
|
| 120 |
+
33 23 24 ar
|
| 121 |
+
34 29 30 am
|
| 122 |
+
35 29 32 2
|
| 123 |
+
36 30 31 1
|
| 124 |
+
37 31 35 1
|
| 125 |
+
38 31 36 1
|
| 126 |
+
39 31 37 1
|
| 127 |
+
40 1 38 1
|
| 128 |
+
41 2 39 1
|
| 129 |
+
42 3 40 1
|
| 130 |
+
43 7 41 1
|
| 131 |
+
44 7 42 1
|
| 132 |
+
45 7 43 1
|
| 133 |
+
46 9 44 1
|
| 134 |
+
47 10 45 1
|
| 135 |
+
48 11 46 1
|
| 136 |
+
49 11 47 1
|
| 137 |
+
50 12 48 1
|
| 138 |
+
51 15 49 1
|
| 139 |
+
52 18 50 1
|
| 140 |
+
53 18 51 1
|
| 141 |
+
54 20 52 1
|
| 142 |
+
55 21 53 1
|
| 143 |
+
56 22 54 1
|
| 144 |
+
57 23 55 1
|
| 145 |
+
58 24 56 1
|
| 146 |
+
59 25 57 1
|
| 147 |
+
60 27 58 1
|
| 148 |
+
61 27 59 1
|
| 149 |
+
62 27 60 1
|
| 150 |
+
63 28 61 1
|
| 151 |
+
64 28 62 1
|
| 152 |
+
65 28 63 1
|
| 153 |
+
66 30 64 1
|
| 154 |
+
67 33 65 1
|
| 155 |
+
68 35 66 1
|
| 156 |
+
69 35 67 1
|
| 157 |
+
70 35 68 1
|
| 158 |
+
71 36 69 1
|
| 159 |
+
72 36 70 1
|
| 160 |
+
73 36 71 1
|
| 161 |
+
74 37 72 1
|
| 162 |
+
75 37 73 1
|
| 163 |
+
76 37 74 1
|
| 164 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 165 |
+
1 K57 1
|
| 166 |
+
|
1mrx/1mrx_ligand.sdf
ADDED
|
@@ -0,0 +1,156 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
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|
|
|
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|
|
|
|
|
|
|
|
|
| 1 |
+
1mrx_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
74 76 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
10.8540 17.8030 18.9150 C 0 0 0 0 0
|
| 6 |
+
10.8460 18.4860 17.6850 C 0 0 0 0 0
|
| 7 |
+
11.9030 19.3690 17.3700 C 0 0 0 0 0
|
| 8 |
+
12.9890 19.5810 18.2850 C 0 0 0 0 0
|
| 9 |
+
12.9970 18.8820 19.5480 C 0 0 0 0 0
|
| 10 |
+
11.9130 17.9960 19.8320 C 0 0 0 0 0
|
| 11 |
+
14.1020 19.0350 20.5900 C 0 0 0 0 0
|
| 12 |
+
14.0800 20.5240 17.8970 C 0 0 0 0 0
|
| 13 |
+
13.7210 21.7790 17.5260 N 0 0 0 0 0
|
| 14 |
+
14.6400 22.8260 17.0820 C 0 0 0 0 0
|
| 15 |
+
14.3450 23.5460 15.7420 C 0 0 0 0 0
|
| 16 |
+
14.7910 24.0120 18.0640 C 0 0 0 0 0
|
| 17 |
+
16.1510 24.7410 18.2180 C 0 0 0 0 0
|
| 18 |
+
17.2660 24.0940 18.7350 N 0 0 0 0 0
|
| 19 |
+
18.5740 24.7910 18.6420 C 0 0 0 0 0
|
| 20 |
+
19.5090 24.1940 19.7340 C 0 0 0 0 0
|
| 21 |
+
19.0750 22.4510 19.8340 S 0 0 0 0 0
|
| 22 |
+
17.3560 22.7620 19.3800 C 0 0 0 0 0
|
| 23 |
+
14.1540 22.5370 14.6290 C 0 0 0 0 0
|
| 24 |
+
15.2790 22.3390 13.7900 C 0 0 0 0 0
|
| 25 |
+
15.2400 21.4220 12.7100 C 0 0 0 0 0
|
| 26 |
+
14.0490 20.6920 12.4740 C 0 0 0 0 0
|
| 27 |
+
12.9140 20.8770 13.3040 C 0 0 0 0 0
|
| 28 |
+
12.9640 21.8000 14.3820 C 0 0 0 0 0
|
| 29 |
+
13.6730 24.4750 18.7440 O 0 0 0 0 0
|
| 30 |
+
16.1730 25.8630 17.7130 O 0 0 0 0 0
|
| 31 |
+
19.2230 24.8250 21.1090 C 0 0 0 0 0
|
| 32 |
+
21.0220 24.3140 19.4160 C 0 0 0 0 0
|
| 33 |
+
19.0320 24.6000 17.1560 C 0 0 0 0 0
|
| 34 |
+
19.5710 25.7230 16.5970 N 0 0 0 0 0
|
| 35 |
+
20.0920 25.8960 15.2210 C 0 0 0 0 0
|
| 36 |
+
18.8890 23.5170 16.5900 O 0 0 0 0 0
|
| 37 |
+
11.8860 17.3100 21.0240 O 0 0 0 0 0
|
| 38 |
+
15.2680 20.1750 17.8920 O 0 0 0 0 0
|
| 39 |
+
20.5710 27.3550 15.1520 C 0 0 0 0 0
|
| 40 |
+
18.9750 25.6600 14.1830 C 0 0 0 0 0
|
| 41 |
+
21.2910 24.9600 14.9330 C 0 0 0 0 0
|
| 42 |
+
10.0399 17.1217 19.1623 H 0 0 0 0 0
|
| 43 |
+
10.0292 18.3348 16.9793 H 0 0 0 0 0
|
| 44 |
+
11.8939 19.8978 16.4169 H 0 0 0 0 0
|
| 45 |
+
15.0543 18.7315 20.1551 H 0 0 0 0 0
|
| 46 |
+
14.1606 20.0768 20.9053 H 0 0 0 0 0
|
| 47 |
+
13.8773 18.4056 21.4511 H 0 0 0 0 0
|
| 48 |
+
12.7283 22.0110 17.5596 H 0 0 0 0 0
|
| 49 |
+
15.5240 22.1947 16.9918 H 0 0 0 0 0
|
| 50 |
+
15.1873 24.1919 15.4940 H 0 0 0 0 0
|
| 51 |
+
13.4327 24.1329 15.8485 H 0 0 0 0 0
|
| 52 |
+
15.2328 23.3824 18.8363 H 0 0 0 0 0
|
| 53 |
+
18.5606 25.8619 18.8446 H 0 0 0 0 0
|
| 54 |
+
17.0114 21.9928 18.6889 H 0 0 0 0 0
|
| 55 |
+
16.7287 22.7398 20.2711 H 0 0 0 0 0
|
| 56 |
+
16.1923 22.9031 13.9791 H 0 0 0 0 0
|
| 57 |
+
16.1120 21.2807 12.0715 H 0 0 0 0 0
|
| 58 |
+
14.0046 19.9824 11.6478 H 0 0 0 0 0
|
| 59 |
+
12.0025 20.3102 13.1143 H 0 0 0 0 0
|
| 60 |
+
12.0912 21.9431 15.0190 H 0 0 0 0 0
|
| 61 |
+
13.9252 25.2077 19.3106 H 0 0 0 0 0
|
| 62 |
+
18.1657 24.7093 21.3476 H 0 0 0 0 0
|
| 63 |
+
19.8249 24.3261 21.8686 H 0 0 0 0 0
|
| 64 |
+
19.4766 25.8847 21.0809 H 0 0 0 0 0
|
| 65 |
+
21.5975 23.8340 20.2075 H 0 0 0 0 0
|
| 66 |
+
21.2319 23.8250 18.4647 H 0 0 0 0 0
|
| 67 |
+
21.2963 25.3670 19.3530 H 0 0 0 0 0
|
| 68 |
+
19.6211 26.5435 17.2009 H 0 0 0 0 0
|
| 69 |
+
12.6620 17.5383 21.5410 H 0 0 0 0 0
|
| 70 |
+
19.7315 28.0214 15.3498 H 0 0 0 0 0
|
| 71 |
+
21.3485 27.5165 15.8986 H 0 0 0 0 0
|
| 72 |
+
20.9715 27.5580 14.1588 H 0 0 0 0 0
|
| 73 |
+
18.5895 24.6461 14.2902 H 0 0 0 0 0
|
| 74 |
+
18.1697 26.3757 14.3487 H 0 0 0 0 0
|
| 75 |
+
19.3795 25.7921 13.1795 H 0 0 0 0 0
|
| 76 |
+
22.0974 25.1788 15.6330 H 0 0 0 0 0
|
| 77 |
+
20.9771 23.9228 15.0509 H 0 0 0 0 0
|
| 78 |
+
21.6397 25.1217 13.9130 H 0 0 0 0 0
|
| 79 |
+
1 2 4 0 0 0
|
| 80 |
+
1 6 4 0 0 0
|
| 81 |
+
2 3 4 0 0 0
|
| 82 |
+
3 4 4 0 0 0
|
| 83 |
+
4 5 4 0 0 0
|
| 84 |
+
4 8 1 0 0 0
|
| 85 |
+
5 6 4 0 0 0
|
| 86 |
+
5 7 1 0 0 0
|
| 87 |
+
6 33 1 0 0 0
|
| 88 |
+
8 9 1 0 0 0
|
| 89 |
+
8 34 2 0 0 0
|
| 90 |
+
9 10 1 0 0 0
|
| 91 |
+
10 11 1 0 0 0
|
| 92 |
+
10 12 1 0 0 0
|
| 93 |
+
11 19 1 0 0 0
|
| 94 |
+
12 13 1 0 0 0
|
| 95 |
+
12 25 1 0 0 0
|
| 96 |
+
13 14 1 0 0 0
|
| 97 |
+
13 26 2 0 0 0
|
| 98 |
+
14 15 1 0 0 0
|
| 99 |
+
14 18 1 0 0 0
|
| 100 |
+
15 16 1 0 0 0
|
| 101 |
+
15 29 1 0 0 0
|
| 102 |
+
16 17 1 0 0 0
|
| 103 |
+
16 27 1 0 0 0
|
| 104 |
+
16 28 1 0 0 0
|
| 105 |
+
17 18 1 0 0 0
|
| 106 |
+
19 20 4 0 0 0
|
| 107 |
+
19 24 4 0 0 0
|
| 108 |
+
20 21 4 0 0 0
|
| 109 |
+
21 22 4 0 0 0
|
| 110 |
+
22 23 4 0 0 0
|
| 111 |
+
23 24 4 0 0 0
|
| 112 |
+
29 30 1 0 0 0
|
| 113 |
+
29 32 2 0 0 0
|
| 114 |
+
30 31 1 0 0 0
|
| 115 |
+
31 35 1 0 0 0
|
| 116 |
+
31 36 1 0 0 0
|
| 117 |
+
31 37 1 0 0 0
|
| 118 |
+
1 38 1 0 0 0
|
| 119 |
+
2 39 1 0 0 0
|
| 120 |
+
3 40 1 0 0 0
|
| 121 |
+
7 41 1 0 0 0
|
| 122 |
+
7 42 1 0 0 0
|
| 123 |
+
7 43 1 0 0 0
|
| 124 |
+
9 44 1 0 0 0
|
| 125 |
+
10 45 1 0 0 0
|
| 126 |
+
11 46 1 0 0 0
|
| 127 |
+
11 47 1 0 0 0
|
| 128 |
+
12 48 1 0 0 0
|
| 129 |
+
15 49 1 0 0 0
|
| 130 |
+
18 50 1 0 0 0
|
| 131 |
+
18 51 1 0 0 0
|
| 132 |
+
20 52 1 0 0 0
|
| 133 |
+
21 53 1 0 0 0
|
| 134 |
+
22 54 1 0 0 0
|
| 135 |
+
23 55 1 0 0 0
|
| 136 |
+
24 56 1 0 0 0
|
| 137 |
+
25 57 1 0 0 0
|
| 138 |
+
27 58 1 0 0 0
|
| 139 |
+
27 59 1 0 0 0
|
| 140 |
+
27 60 1 0 0 0
|
| 141 |
+
28 61 1 0 0 0
|
| 142 |
+
28 62 1 0 0 0
|
| 143 |
+
28 63 1 0 0 0
|
| 144 |
+
30 64 1 0 0 0
|
| 145 |
+
33 65 1 0 0 0
|
| 146 |
+
35 66 1 0 0 0
|
| 147 |
+
35 67 1 0 0 0
|
| 148 |
+
35 68 1 0 0 0
|
| 149 |
+
36 69 1 0 0 0
|
| 150 |
+
36 70 1 0 0 0
|
| 151 |
+
36 71 1 0 0 0
|
| 152 |
+
37 72 1 0 0 0
|
| 153 |
+
37 73 1 0 0 0
|
| 154 |
+
37 74 1 0 0 0
|
| 155 |
+
M END
|
| 156 |
+
$$$$
|
1mrx/1mrx_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1mrx/1mrx_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1n1v/1n1v_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1n1v/1n1v_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1ntv/1ntv_ligand.mol2
ADDED
|
@@ -0,0 +1,366 @@
|
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|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:50 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1ntv_ligand
|
| 7 |
+
174 176 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 N -1.5320 1.3350 22.2420 N.4 1 ASN 0.2396
|
| 14 |
+
2 CA -0.2780 0.5540 22.0210 C.3 1 ASN 0.0818
|
| 15 |
+
3 C -0.5870 -0.9300 21.8950 C.2 1 ASN 0.2292
|
| 16 |
+
4 O -1.4280 -1.4650 22.6210 O.2 1 ASN -0.3905
|
| 17 |
+
5 CB 0.6900 0.7760 23.1850 C.3 1 ASN 0.0972
|
| 18 |
+
6 CG 1.2180 2.1990 23.2430 C.2 1 ASN 0.1813
|
| 19 |
+
7 OD1 0.5140 3.1500 22.9040 O.2 1 ASN -0.3969
|
| 20 |
+
8 ND2 2.4580 2.3510 23.6930 N.am 1 ASN -0.3006
|
| 21 |
+
9 N 0.0990 -1.6000 20.9760 N.am 1 PHE -0.2591
|
| 22 |
+
10 CA -0.1300 -3.0200 20.7760 C.3 1 PHE 0.1406
|
| 23 |
+
11 C 0.9770 -3.7230 20.0010 C.2 1 PHE 0.2060
|
| 24 |
+
12 O 1.7570 -3.0900 19.2770 O.2 1 PHE -0.3942
|
| 25 |
+
13 CB -1.4740 -3.2270 20.0740 C.3 1 PHE 0.0214
|
| 26 |
+
14 CG -1.5960 -2.4940 18.7670 C.ar 1 PHE -0.0386
|
| 27 |
+
15 CD1 -1.1160 -3.0560 17.5910 C.ar 1 PHE -0.0601
|
| 28 |
+
16 CD2 -2.1850 -1.2360 18.7180 C.ar 1 PHE -0.0601
|
| 29 |
+
17 CE1 -1.2220 -2.3740 16.3790 C.ar 1 PHE -0.0686
|
| 30 |
+
18 CE2 -2.2950 -0.5440 17.5120 C.ar 1 PHE -0.0686
|
| 31 |
+
19 CZ -1.8130 -1.1170 16.3410 C.ar 1 PHE -0.0687
|
| 32 |
+
20 N 1.0370 -5.0390 20.1850 N.am 1 ASP -0.2620
|
| 33 |
+
21 CA 2.0090 -5.8970 19.5260 C.3 1 ASP 0.1423
|
| 34 |
+
22 C 1.4170 -6.3780 18.2040 C.2 1 ASP 0.2057
|
| 35 |
+
23 O 0.2080 -6.5920 18.0930 O.2 1 ASP -0.3943
|
| 36 |
+
24 CB 2.3180 -7.1100 20.4110 C.3 1 ASP 0.0406
|
| 37 |
+
25 CG 2.9670 -6.7260 21.7300 C.2 1 ASP 0.0393
|
| 38 |
+
26 OD1 4.1830 -6.4550 21.7410 O.co2 1 ASP -0.5688
|
| 39 |
+
27 OD2 2.2620 -6.6900 22.7600 O.co2 1 ASP -0.5688
|
| 40 |
+
28 N 2.2650 -6.5350 17.1960 N.am 1 ASN -0.2615
|
| 41 |
+
29 CA 1.8030 -7.0130 15.9030 C.3 1 ASN 0.1478
|
| 42 |
+
30 C 1.8010 -8.5360 15.9330 C.2 1 ASN 0.2088
|
| 43 |
+
31 O 2.8530 -9.1580 16.0520 O.2 1 ASN -0.3940
|
| 44 |
+
32 CB 2.7300 -6.5190 14.7910 C.3 1 ASN 0.0773
|
| 45 |
+
33 CG 2.3840 -7.1140 13.4420 C.2 1 ASN 0.1780
|
| 46 |
+
34 OD1 1.3700 -7.7930 13.2900 O.2 1 ASN -0.3970
|
| 47 |
+
35 ND2 3.2290 -6.8590 12.4490 N.am 1 ASN -0.3007
|
| 48 |
+
36 N 0.6140 -9.1550 15.8260 N.am 1 PRO -0.2497
|
| 49 |
+
37 CA 0.4990 -10.6160 15.8440 C.3 1 PRO 0.1338
|
| 50 |
+
38 C 1.2400 -11.3350 14.7180 C.2 1 PRO 0.2041
|
| 51 |
+
39 O 1.5220 -12.5300 14.8180 O.2 1 PRO -0.3944
|
| 52 |
+
40 CB -1.0140 -10.8420 15.7780 C.3 1 PRO -0.0104
|
| 53 |
+
41 CG -1.4960 -9.6540 15.0040 C.3 1 PRO -0.0281
|
| 54 |
+
42 CD -0.7070 -8.5320 15.6300 C.3 1 PRO 0.0369
|
| 55 |
+
43 N 1.5690 -10.6050 13.6560 N.am 1 VAL -0.2635
|
| 56 |
+
44 CA 2.2470 -11.2000 12.5110 C.3 1 VAL 0.1333
|
| 57 |
+
45 C 3.7480 -10.9110 12.4570 C.2 1 VAL 0.2043
|
| 58 |
+
46 O 4.4230 -11.2780 11.4920 O.2 1 VAL -0.3944
|
| 59 |
+
47 CB 1.5950 -10.7220 11.1910 C.3 1 VAL -0.0063
|
| 60 |
+
48 CG1 1.9750 -11.6490 10.0540 C.3 1 VAL -0.0584
|
| 61 |
+
49 CG2 0.0840 -10.6700 11.3480 C.3 1 VAL -0.0584
|
| 62 |
+
50 N 4.2710 -10.2630 13.4920 N.am 1 TYR -0.2621
|
| 63 |
+
51 CA 5.6950 -9.9420 13.5480 C.3 1 TYR 0.1390
|
| 64 |
+
52 C 6.5380 -11.2120 13.5770 C.2 1 TYR 0.2057
|
| 65 |
+
53 O 6.1750 -12.1880 14.2360 O.2 1 TYR -0.3942
|
| 66 |
+
54 CB 6.0060 -9.1020 14.7910 C.3 1 TYR 0.0163
|
| 67 |
+
55 CG 7.4860 -8.8400 14.9930 C.ar 1 TYR -0.0493
|
| 68 |
+
56 CD1 8.2190 -8.1030 14.0610 C.ar 1 TYR -0.0685
|
| 69 |
+
57 CD2 8.1550 -9.3400 16.1100 C.ar 1 TYR -0.0685
|
| 70 |
+
58 CE1 9.5800 -7.8720 14.2370 C.ar 1 TYR -0.0398
|
| 71 |
+
59 CE2 9.5160 -9.1160 16.2950 C.ar 1 TYR -0.0398
|
| 72 |
+
60 CZ 10.2220 -8.3810 15.3560 C.ar 1 TYR 0.0805
|
| 73 |
+
61 OH 11.5650 -8.1460 15.5390 O.3 1 TYR -0.3376
|
| 74 |
+
62 N 7.6550 -11.1880 12.8540 N.am 1 ARG -0.2636
|
| 75 |
+
63 CA 8.5920 -12.3120 12.7830 C.3 1 ARG 0.1311
|
| 76 |
+
64 C 9.9350 -11.8210 13.3260 C.2 1 ARG 0.2039
|
| 77 |
+
65 O 10.5620 -10.9490 12.7300 O.2 1 ARG -0.3944
|
| 78 |
+
66 CB 8.7720 -12.7620 11.3290 C.3 1 ARG -0.0092
|
| 79 |
+
67 CG 7.5050 -13.2570 10.6450 C.3 1 ARG -0.0156
|
| 80 |
+
68 CD 7.2250 -14.7200 10.9550 C.3 1 ARG 0.0627
|
| 81 |
+
69 NE 7.0260 -14.9690 12.3800 N.pl3 1 ARG -0.2723
|
| 82 |
+
70 CZ 6.8110 -16.1720 12.9020 C.cat 1 ARG 0.2882
|
| 83 |
+
71 NH1 6.7670 -17.2410 12.1170 N.pl3 1 ARG -0.2849
|
| 84 |
+
72 NH2 6.6390 -16.3090 14.2110 N.pl3 1 ARG -0.2849
|
| 85 |
+
73 N 10.3760 -12.3830 14.4480 N.am 1 LYS -0.2637
|
| 86 |
+
74 CA 11.6390 -11.9810 15.0690 C.3 1 LYS 0.1309
|
| 87 |
+
75 C 12.8740 -12.2920 14.2250 C.2 1 LYS 0.2034
|
| 88 |
+
76 O 13.8580 -11.5520 14.2580 O.2 1 LYS -0.3944
|
| 89 |
+
77 CB 11.7880 -12.6520 16.4390 C.3 1 LYS -0.0122
|
| 90 |
+
78 CG 10.6900 -12.3050 17.4300 C.3 1 LYS -0.0440
|
| 91 |
+
79 CD 10.9160 -13.0060 18.7620 C.3 1 LYS -0.0124
|
| 92 |
+
80 CE 9.8190 -12.6670 19.7610 C.3 1 LYS -0.0354
|
| 93 |
+
81 NZ 10.0330 -13.3430 21.0730 N.4 1 LYS 0.2185
|
| 94 |
+
82 N 12.8240 -13.3880 13.4750 N.am 1 THR -0.2670
|
| 95 |
+
83 CA 13.9510 -13.7880 12.6380 C.3 1 THR 0.1198
|
| 96 |
+
84 C 13.6140 -13.7380 11.1500 C.2 1 THR 0.0626
|
| 97 |
+
85 O 12.4640 -13.3830 10.8140 O.co2 1 THR -0.5665
|
| 98 |
+
86 CB 14.4180 -15.2150 12.9860 C.3 1 THR 0.0869
|
| 99 |
+
87 OG1 13.3480 -16.1400 12.7540 O.3 1 THR -0.3880
|
| 100 |
+
88 CG2 14.8400 -15.2940 14.4460 C.3 1 THR -0.0352
|
| 101 |
+
89 OXT 14.5080 -14.0560 10.3370 O.co2 1 THR -0.5665
|
| 102 |
+
90 H1 -1.3079 2.3144 22.3230 H 1 ASN 0.2017
|
| 103 |
+
91 H2 -1.9783 1.0213 23.0896 H 1 ASN 0.2017
|
| 104 |
+
92 H3 -2.1560 1.1964 21.4626 H 1 ASN 0.2017
|
| 105 |
+
93 H4 0.1954 0.8998 21.0903 H 1 ASN 0.1125
|
| 106 |
+
94 H5 1.5414 0.0889 23.0710 H 1 ASN 0.0585
|
| 107 |
+
95 H6 0.1651 0.5565 24.1264 H 1 ASN 0.0585
|
| 108 |
+
96 H7 2.8594 3.2649 23.7536 H 1 ASN 0.1814
|
| 109 |
+
97 H8 2.9904 1.5516 23.9713 H 1 ASN 0.1814
|
| 110 |
+
98 H9 0.7780 -1.1232 20.4178 H 1 PHE 0.1886
|
| 111 |
+
99 H10 -0.1842 -3.4890 21.7695 H 1 PHE 0.0823
|
| 112 |
+
100 H11 -2.2727 -2.8762 20.7440 H 1 PHE 0.0474
|
| 113 |
+
101 H12 -1.6027 -4.3024 19.8816 H 1 PHE 0.0474
|
| 114 |
+
102 H13 -0.6536 -4.0361 17.6155 H 1 PHE 0.0557
|
| 115 |
+
103 H14 -2.5638 -0.7868 19.6289 H 1 PHE 0.0557
|
| 116 |
+
104 H15 -0.8439 -2.8239 15.4681 H 1 PHE 0.0599
|
| 117 |
+
105 H16 -2.7548 0.4373 17.4881 H 1 PHE 0.0599
|
| 118 |
+
106 H17 -1.8979 -0.5847 15.4005 H 1 PHE 0.0559
|
| 119 |
+
107 H18 0.3792 -5.4606 20.8092 H 1 ASP 0.1884
|
| 120 |
+
108 H19 2.9343 -5.3328 19.3375 H 1 ASP 0.0819
|
| 121 |
+
109 H20 2.9999 -7.7787 19.8653 H 1 ASP 0.0478
|
| 122 |
+
110 H21 1.3773 -7.6392 20.6231 H 1 ASP 0.0478
|
| 123 |
+
111 H22 3.2333 -6.3221 17.3270 H 1 ASN 0.1885
|
| 124 |
+
112 H23 0.7836 -6.6443 15.7163 H 1 ASN 0.0826
|
| 125 |
+
113 H24 3.7639 -6.7961 15.0442 H 1 ASN 0.0551
|
| 126 |
+
114 H25 2.6496 -5.4240 14.7248 H 1 ASN 0.0551
|
| 127 |
+
115 H26 3.0523 -7.2256 11.5355 H 1 ASN 0.1814
|
| 128 |
+
116 H27 4.0417 -6.3005 12.6150 H 1 ASN 0.1814
|
| 129 |
+
117 H28 0.8927 -10.9996 16.7968 H 1 PRO 0.0802
|
| 130 |
+
118 H29 -1.4553 -10.8636 16.7854 H 1 PRO 0.0313
|
| 131 |
+
119 H30 -1.2517 -11.7791 15.2533 H 1 PRO 0.0313
|
| 132 |
+
120 H31 -2.5778 -9.5036 15.1349 H 1 PRO 0.0287
|
| 133 |
+
121 H32 -1.2668 -9.7548 13.9329 H 1 PRO 0.0287
|
| 134 |
+
122 H33 -0.6434 -7.6646 14.9565 H 1 PRO 0.0524
|
| 135 |
+
123 H34 -1.1477 -8.2205 16.5885 H 1 PRO 0.0524
|
| 136 |
+
124 H35 1.3471 -9.6300 13.6428 H 1 VAL 0.1883
|
| 137 |
+
125 H36 2.1203 -12.2902 12.5849 H 1 VAL 0.0802
|
| 138 |
+
126 H37 1.9619 -9.7110 10.9601 H 1 VAL 0.0343
|
| 139 |
+
127 H38 1.5058 -11.2986 9.1228 H 1 VAL 0.0234
|
| 140 |
+
128 H39 1.6265 -12.6677 10.2794 H 1 VAL 0.0234
|
| 141 |
+
129 H40 3.0685 -11.6535 9.9344 H 1 VAL 0.0234
|
| 142 |
+
130 H41 -0.1755 -9.9940 12.1760 H 1 VAL 0.0234
|
| 143 |
+
131 H42 -0.2970 -11.6788 11.5651 H 1 VAL 0.0234
|
| 144 |
+
132 H43 -0.3689 -10.2995 10.4166 H 1 VAL 0.0234
|
| 145 |
+
133 H44 3.6774 -9.9892 14.2487 H 1 TYR 0.1885
|
| 146 |
+
134 H45 5.9586 -9.3620 12.6513 H 1 TYR 0.0821
|
| 147 |
+
135 H46 5.6234 -9.6338 15.6746 H 1 TYR 0.0453
|
| 148 |
+
136 H47 5.4918 -8.1344 14.6943 H 1 TYR 0.0453
|
| 149 |
+
137 H48 7.7196 -7.7040 13.1855 H 1 TYR 0.0530
|
| 150 |
+
138 H49 7.6049 -9.9134 16.8473 H 1 TYR 0.0530
|
| 151 |
+
139 H50 10.1349 -7.2977 13.5040 H 1 TYR 0.0525
|
| 152 |
+
140 H51 10.0206 -9.5139 17.1680 H 1 TYR 0.0525
|
| 153 |
+
141 H52 11.8973 -7.6320 14.8125 H 1 TYR 0.2458
|
| 154 |
+
142 H53 7.8654 -10.3609 12.3328 H 1 ARG 0.1883
|
| 155 |
+
143 H54 8.2201 -13.1521 13.3879 H 1 ARG 0.0800
|
| 156 |
+
144 H55 9.5089 -13.5786 11.3136 H 1 ARG 0.0313
|
| 157 |
+
145 H56 9.1587 -11.9082 10.7533 H 1 ARG 0.0313
|
| 158 |
+
146 H57 7.6196 -13.1400 9.5573 H 1 ARG 0.0301
|
| 159 |
+
147 H58 6.6545 -12.6515 10.9914 H 1 ARG 0.0301
|
| 160 |
+
148 H59 8.0781 -15.3220 10.6090 H 1 ARG 0.0689
|
| 161 |
+
149 H60 6.3170 -15.0261 10.4147 H 1 ARG 0.0689
|
| 162 |
+
150 H61 7.0540 -14.1625 13.0200 H 1 ARG 0.2642
|
| 163 |
+
151 H62 6.6002 -18.1723 12.5241 H 1 ARG 0.2615
|
| 164 |
+
152 H63 6.8996 -17.1394 11.1006 H 1 ARG 0.2615
|
| 165 |
+
153 H64 6.6723 -15.4821 14.8241 H 1 ARG 0.2615
|
| 166 |
+
154 H65 6.4722 -17.2423 14.6136 H 1 ARG 0.2615
|
| 167 |
+
155 H66 9.8292 -13.1005 14.8795 H 1 LYS 0.1883
|
| 168 |
+
156 H67 11.6019 -10.8917 15.2171 H 1 LYS 0.0800
|
| 169 |
+
157 H68 12.7514 -12.3429 16.8707 H 1 LYS 0.0312
|
| 170 |
+
158 H69 11.7856 -13.7419 16.2905 H 1 LYS 0.0312
|
| 171 |
+
159 H70 9.7203 -12.6204 17.0175 H 1 LYS 0.0269
|
| 172 |
+
160 H71 10.6829 -11.2171 17.5927 H 1 LYS 0.0269
|
| 173 |
+
161 H72 11.8854 -12.6885 19.1736 H 1 LYS 0.0317
|
| 174 |
+
162 H73 10.9261 -14.0935 18.5970 H 1 LYS 0.0317
|
| 175 |
+
163 H74 8.8511 -12.9886 19.3490 H 1 LYS 0.0813
|
| 176 |
+
164 H75 9.8065 -11.5786 19.9197 H 1 LYS 0.0813
|
| 177 |
+
165 H76 9.2881 -13.0939 21.7047 H 1 LYS 0.1994
|
| 178 |
+
166 H77 10.9155 -13.0499 21.4620 H 1 LYS 0.1994
|
| 179 |
+
167 H78 10.0400 -14.3420 20.9391 H 1 LYS 0.1994
|
| 180 |
+
168 H79 11.9971 -13.9503 13.4843 H 1 THR 0.1876
|
| 181 |
+
169 H80 14.7793 -13.0901 12.8299 H 1 THR 0.0752
|
| 182 |
+
170 H81 15.2737 -15.4797 12.3476 H 1 THR 0.0632
|
| 183 |
+
171 H82 13.6382 -17.0186 12.9692 H 1 THR 0.2100
|
| 184 |
+
172 H83 15.1700 -16.3175 14.6774 H 1 THR 0.0256
|
| 185 |
+
173 H84 13.9876 -15.0294 15.0889 H 1 THR 0.0256
|
| 186 |
+
174 H85 15.6675 -14.5923 14.6270 H 1 THR 0.0256
|
| 187 |
+
@<TRIPOS>BOND
|
| 188 |
+
1 1 2 1
|
| 189 |
+
2 2 3 1
|
| 190 |
+
3 2 5 1
|
| 191 |
+
4 3 4 2
|
| 192 |
+
5 3 9 am
|
| 193 |
+
6 5 6 1
|
| 194 |
+
7 6 7 2
|
| 195 |
+
8 6 8 am
|
| 196 |
+
9 9 10 1
|
| 197 |
+
10 10 11 1
|
| 198 |
+
11 10 13 1
|
| 199 |
+
12 11 12 2
|
| 200 |
+
13 11 20 am
|
| 201 |
+
14 13 14 1
|
| 202 |
+
15 14 15 ar
|
| 203 |
+
16 14 16 ar
|
| 204 |
+
17 15 17 ar
|
| 205 |
+
18 16 18 ar
|
| 206 |
+
19 17 19 ar
|
| 207 |
+
20 18 19 ar
|
| 208 |
+
21 20 21 1
|
| 209 |
+
22 21 22 1
|
| 210 |
+
23 21 24 1
|
| 211 |
+
24 22 23 2
|
| 212 |
+
25 22 28 am
|
| 213 |
+
26 24 25 1
|
| 214 |
+
27 25 26 ar
|
| 215 |
+
28 25 27 ar
|
| 216 |
+
29 28 29 1
|
| 217 |
+
30 29 30 1
|
| 218 |
+
31 29 32 1
|
| 219 |
+
32 30 31 2
|
| 220 |
+
33 30 36 am
|
| 221 |
+
34 32 33 1
|
| 222 |
+
35 33 34 2
|
| 223 |
+
36 33 35 am
|
| 224 |
+
37 36 37 1
|
| 225 |
+
38 36 42 1
|
| 226 |
+
39 37 38 1
|
| 227 |
+
40 37 40 1
|
| 228 |
+
41 38 39 2
|
| 229 |
+
42 38 43 am
|
| 230 |
+
43 40 41 1
|
| 231 |
+
44 41 42 1
|
| 232 |
+
45 43 44 1
|
| 233 |
+
46 44 45 1
|
| 234 |
+
47 44 47 1
|
| 235 |
+
48 45 46 2
|
| 236 |
+
49 45 50 am
|
| 237 |
+
50 47 48 1
|
| 238 |
+
51 47 49 1
|
| 239 |
+
52 50 51 1
|
| 240 |
+
53 51 52 1
|
| 241 |
+
54 51 54 1
|
| 242 |
+
55 52 53 2
|
| 243 |
+
56 52 62 am
|
| 244 |
+
57 54 55 1
|
| 245 |
+
58 55 56 ar
|
| 246 |
+
59 55 57 ar
|
| 247 |
+
60 56 58 ar
|
| 248 |
+
61 57 59 ar
|
| 249 |
+
62 58 60 ar
|
| 250 |
+
63 59 60 ar
|
| 251 |
+
64 60 61 1
|
| 252 |
+
65 62 63 1
|
| 253 |
+
66 63 64 1
|
| 254 |
+
67 63 66 1
|
| 255 |
+
68 64 65 2
|
| 256 |
+
69 64 73 am
|
| 257 |
+
70 66 67 1
|
| 258 |
+
71 67 68 1
|
| 259 |
+
72 68 69 1
|
| 260 |
+
73 69 70 ar
|
| 261 |
+
74 70 71 ar
|
| 262 |
+
75 70 72 ar
|
| 263 |
+
76 73 74 1
|
| 264 |
+
77 74 75 1
|
| 265 |
+
78 74 77 1
|
| 266 |
+
79 75 76 2
|
| 267 |
+
80 75 82 am
|
| 268 |
+
81 77 78 1
|
| 269 |
+
82 78 79 1
|
| 270 |
+
83 79 80 1
|
| 271 |
+
84 80 81 1
|
| 272 |
+
85 82 83 1
|
| 273 |
+
86 83 84 1
|
| 274 |
+
87 83 86 1
|
| 275 |
+
88 84 85 ar
|
| 276 |
+
89 84 89 ar
|
| 277 |
+
90 86 87 1
|
| 278 |
+
91 86 88 1
|
| 279 |
+
92 1 90 1
|
| 280 |
+
93 1 91 1
|
| 281 |
+
94 1 92 1
|
| 282 |
+
95 2 93 1
|
| 283 |
+
96 5 94 1
|
| 284 |
+
97 5 95 1
|
| 285 |
+
98 8 96 1
|
| 286 |
+
99 8 97 1
|
| 287 |
+
100 9 98 1
|
| 288 |
+
101 10 99 1
|
| 289 |
+
102 13 100 1
|
| 290 |
+
103 13 101 1
|
| 291 |
+
104 15 102 1
|
| 292 |
+
105 16 103 1
|
| 293 |
+
106 17 104 1
|
| 294 |
+
107 18 105 1
|
| 295 |
+
108 19 106 1
|
| 296 |
+
109 20 107 1
|
| 297 |
+
110 21 108 1
|
| 298 |
+
111 24 109 1
|
| 299 |
+
112 24 110 1
|
| 300 |
+
113 28 111 1
|
| 301 |
+
114 29 112 1
|
| 302 |
+
115 32 113 1
|
| 303 |
+
116 32 114 1
|
| 304 |
+
117 35 115 1
|
| 305 |
+
118 35 116 1
|
| 306 |
+
119 37 117 1
|
| 307 |
+
120 40 118 1
|
| 308 |
+
121 40 119 1
|
| 309 |
+
122 41 120 1
|
| 310 |
+
123 41 121 1
|
| 311 |
+
124 42 122 1
|
| 312 |
+
125 42 123 1
|
| 313 |
+
126 43 124 1
|
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1 ASN 1
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1ntv/1ntv_ligand.sdf
ADDED
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@@ -0,0 +1,358 @@
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| 1 |
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1ntv_ligand
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| 128 |
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-1.1484 -8.1584 16.5540 H 0 0 0 0 0
|
| 129 |
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1.3427 -9.6105 13.6425 H 0 0 0 0 0
|
| 130 |
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2.1340 -12.2772 12.6330 H 0 0 0 0 0
|
| 131 |
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| 132 |
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| 133 |
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| 134 |
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| 135 |
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| 136 |
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| 137 |
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|
| 138 |
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3.6655 -9.9837 14.2639 H 0 0 0 0 0
|
| 139 |
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| 140 |
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|
| 141 |
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5.5179 -8.1359 14.6627 H 0 0 0 0 0
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| 142 |
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|
| 143 |
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7.6019 -9.9166 16.8514 H 0 0 0 0 0
|
| 144 |
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10.1380 -7.2946 13.4999 H 0 0 0 0 0
|
| 145 |
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10.0234 -9.5161 17.1728 H 0 0 0 0 0
|
| 146 |
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11.8535 -8.5629 16.3542 H 0 0 0 0 0
|
| 147 |
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7.8696 -10.3444 12.3224 H 0 0 0 0 0
|
| 148 |
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8.2144 -13.1551 13.3615 H 0 0 0 0 0
|
| 149 |
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9.4688 -13.6001 11.3437 H 0 0 0 0 0
|
| 150 |
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9.1103 -11.8896 10.7699 H 0 0 0 0 0
|
| 151 |
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|
| 152 |
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6.6663 -12.6644 11.0105 H 0 0 0 0 0
|
| 153 |
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8.0892 -15.3007 10.6324 H 0 0 0 0 0
|
| 154 |
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6.3088 -15.0016 10.4360 H 0 0 0 0 0
|
| 155 |
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7.0537 -14.1703 13.0138 H 0 0 0 0 0
|
| 156 |
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6.8984 -17.1404 11.1105 H 0 0 0 0 0
|
| 157 |
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6.4738 -17.2332 14.6097 H 0 0 0 0 0
|
| 158 |
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6.6720 -15.4901 14.8182 H 0 0 0 0 0
|
| 159 |
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9.8182 -13.1148 14.8881 H 0 0 0 0 0
|
| 160 |
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11.5885 -10.8966 15.1671 H 0 0 0 0 0
|
| 161 |
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12.7274 -12.3016 16.8665 H 0 0 0 0 0
|
| 162 |
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11.7423 -13.7286 16.2747 H 0 0 0 0 0
|
| 163 |
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9.7338 -12.6313 17.0209 H 0 0 0 0 0
|
| 164 |
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10.6966 -11.2278 17.5962 H 0 0 0 0 0
|
| 165 |
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11.8706 -12.6741 19.1703 H 0 0 0 0 0
|
| 166 |
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10.9089 -14.0827 18.5922 H 0 0 0 0 0
|
| 167 |
+
8.8676 -13.0075 19.3524 H 0 0 0 0 0
|
| 168 |
+
9.8283 -11.5896 19.9262 H 0 0 0 0 0
|
| 169 |
+
9.2787 -13.0903 21.7114 H 0 0 0 0 0
|
| 170 |
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10.0399 -14.3538 20.9362 H 0 0 0 0 0
|
| 171 |
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10.9262 -13.0457 21.4656 H 0 0 0 0 0
|
| 172 |
+
11.9806 -13.9616 13.4844 H 0 0 0 0 0
|
| 173 |
+
14.7481 -13.0727 12.8409 H 0 0 0 0 0
|
| 174 |
+
11.9484 -13.1872 11.5997 H 0 0 0 0 0
|
| 175 |
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15.2702 -15.4673 12.3550 H 0 0 0 0 0
|
| 176 |
+
13.6413 -17.0279 12.9714 H 0 0 0 0 0
|
| 177 |
+
15.6599 -14.5982 14.6240 H 0 0 0 0 0
|
| 178 |
+
13.9945 -15.0316 15.0820 H 0 0 0 0 0
|
| 179 |
+
15.1667 -16.3086 14.6741 H 0 0 0 0 0
|
| 180 |
+
1 2 1 0 0 0
|
| 181 |
+
2 3 1 0 0 0
|
| 182 |
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2 5 1 0 0 0
|
| 183 |
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3 4 2 0 0 0
|
| 184 |
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3 9 1 0 0 0
|
| 185 |
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5 6 1 0 0 0
|
| 186 |
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6 7 2 0 0 0
|
| 187 |
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6 8 1 0 0 0
|
| 188 |
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9 10 1 0 0 0
|
| 189 |
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10 11 1 0 0 0
|
| 190 |
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10 13 1 0 0 0
|
| 191 |
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11 12 2 0 0 0
|
| 192 |
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11 20 1 0 0 0
|
| 193 |
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13 14 1 0 0 0
|
| 194 |
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14 15 4 0 0 0
|
| 195 |
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14 16 4 0 0 0
|
| 196 |
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15 17 4 0 0 0
|
| 197 |
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16 18 4 0 0 0
|
| 198 |
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17 19 4 0 0 0
|
| 199 |
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18 19 4 0 0 0
|
| 200 |
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20 21 1 0 0 0
|
| 201 |
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21 22 1 0 0 0
|
| 202 |
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21 24 1 0 0 0
|
| 203 |
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22 23 2 0 0 0
|
| 204 |
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22 28 1 0 0 0
|
| 205 |
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24 25 1 0 0 0
|
| 206 |
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25 26 2 0 0 0
|
| 207 |
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25 27 1 0 0 0
|
| 208 |
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28 29 1 0 0 0
|
| 209 |
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29 30 1 0 0 0
|
| 210 |
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| 211 |
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| 212 |
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| 213 |
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|
| 214 |
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|
| 215 |
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33 35 1 0 0 0
|
| 216 |
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36 37 1 0 0 0
|
| 217 |
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36 42 1 0 0 0
|
| 218 |
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37 38 1 0 0 0
|
| 219 |
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|
| 220 |
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38 39 2 0 0 0
|
| 221 |
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38 43 1 0 0 0
|
| 222 |
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40 41 1 0 0 0
|
| 223 |
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41 42 1 0 0 0
|
| 224 |
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43 44 1 0 0 0
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| 225 |
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| 226 |
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44 47 1 0 0 0
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| 227 |
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45 46 2 0 0 0
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| 228 |
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| 229 |
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47 48 1 0 0 0
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| 230 |
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| 231 |
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| 232 |
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51 52 1 0 0 0
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| 233 |
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51 54 1 0 0 0
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| 234 |
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| 235 |
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| 236 |
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54 55 1 0 0 0
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| 237 |
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| 238 |
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| 240 |
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57 59 4 0 0 0
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| 241 |
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| 243 |
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60 61 1 0 0 0
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| 246 |
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63 66 1 0 0 0
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| 247 |
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66 67 1 0 0 0
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| 250 |
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67 68 1 0 0 0
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69 70 1 0 0 0
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70 72 1 0 0 0
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73 74 1 0 0 0
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78 79 1 0 0 0
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79 80 1 0 0 0
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| 263 |
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80 81 1 0 0 0
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83 84 1 0 0 0
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| 274 |
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| 275 |
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| 276 |
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| 278 |
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| 280 |
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10 99 1 0 0 0
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| 281 |
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13100 1 0 0 0
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| 282 |
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13101 1 0 0 0
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| 283 |
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15102 1 0 0 0
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| 285 |
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17104 1 0 0 0
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| 286 |
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18105 1 0 0 0
|
| 287 |
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19106 1 0 0 0
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| 288 |
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20107 1 0 0 0
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| 289 |
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21108 1 0 0 0
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| 290 |
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24109 1 0 0 0
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| 291 |
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24110 1 0 0 0
|
| 292 |
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27111 1 0 0 0
|
| 293 |
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28112 1 0 0 0
|
| 294 |
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29113 1 0 0 0
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| 295 |
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32114 1 0 0 0
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| 296 |
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32115 1 0 0 0
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| 297 |
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35116 1 0 0 0
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| 298 |
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35117 1 0 0 0
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| 299 |
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37118 1 0 0 0
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| 300 |
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40119 1 0 0 0
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| 301 |
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40120 1 0 0 0
|
| 302 |
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41121 1 0 0 0
|
| 303 |
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41122 1 0 0 0
|
| 304 |
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42123 1 0 0 0
|
| 305 |
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42124 1 0 0 0
|
| 306 |
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43125 1 0 0 0
|
| 307 |
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44126 1 0 0 0
|
| 308 |
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47127 1 0 0 0
|
| 309 |
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48128 1 0 0 0
|
| 310 |
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48129 1 0 0 0
|
| 311 |
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48130 1 0 0 0
|
| 312 |
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49131 1 0 0 0
|
| 313 |
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49132 1 0 0 0
|
| 314 |
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49133 1 0 0 0
|
| 315 |
+
50134 1 0 0 0
|
| 316 |
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51135 1 0 0 0
|
| 317 |
+
54136 1 0 0 0
|
| 318 |
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54137 1 0 0 0
|
| 319 |
+
56138 1 0 0 0
|
| 320 |
+
57139 1 0 0 0
|
| 321 |
+
58140 1 0 0 0
|
| 322 |
+
59141 1 0 0 0
|
| 323 |
+
61142 1 0 0 0
|
| 324 |
+
62143 1 0 0 0
|
| 325 |
+
63144 1 0 0 0
|
| 326 |
+
66145 1 0 0 0
|
| 327 |
+
66146 1 0 0 0
|
| 328 |
+
67147 1 0 0 0
|
| 329 |
+
67148 1 0 0 0
|
| 330 |
+
68149 1 0 0 0
|
| 331 |
+
68150 1 0 0 0
|
| 332 |
+
69151 1 0 0 0
|
| 333 |
+
71152 1 0 0 0
|
| 334 |
+
72153 1 0 0 0
|
| 335 |
+
72154 1 0 0 0
|
| 336 |
+
73155 1 0 0 0
|
| 337 |
+
74156 1 0 0 0
|
| 338 |
+
77157 1 0 0 0
|
| 339 |
+
77158 1 0 0 0
|
| 340 |
+
78159 1 0 0 0
|
| 341 |
+
78160 1 0 0 0
|
| 342 |
+
79161 1 0 0 0
|
| 343 |
+
79162 1 0 0 0
|
| 344 |
+
80163 1 0 0 0
|
| 345 |
+
80164 1 0 0 0
|
| 346 |
+
81165 1 0 0 0
|
| 347 |
+
81166 1 0 0 0
|
| 348 |
+
81167 1 0 0 0
|
| 349 |
+
82168 1 0 0 0
|
| 350 |
+
83169 1 0 0 0
|
| 351 |
+
85170 1 0 0 0
|
| 352 |
+
86171 1 0 0 0
|
| 353 |
+
87172 1 0 0 0
|
| 354 |
+
88173 1 0 0 0
|
| 355 |
+
88174 1 0 0 0
|
| 356 |
+
88175 1 0 0 0
|
| 357 |
+
M END
|
| 358 |
+
$$$$
|
1ntv/1ntv_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
@@ -0,0 +1,1204 @@
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| 1 |
+
REMARK 1 CREATED WITH OPENMM 8.0, 2023-02-21
|
| 2 |
+
ATOM 1 N GLY A 1 -19.958 4.857 11.620 1.00 0.00 N
|
| 3 |
+
ATOM 2 CA GLY A 1 -18.762 4.084 11.918 1.00 0.00 C
|
| 4 |
+
ATOM 3 C GLY A 1 -18.242 3.306 10.724 1.00 0.00 C
|
| 5 |
+
ATOM 4 O GLY A 1 -19.024 2.748 9.952 1.00 0.00 O
|
| 6 |
+
ATOM 5 N GLN A 2 -17.109 3.836 10.094 1.00 0.00 N
|
| 7 |
+
ATOM 6 CA GLN A 2 -16.554 3.302 8.855 1.00 0.00 C
|
| 8 |
+
ATOM 7 C GLN A 2 -16.684 1.782 8.804 1.00 0.00 C
|
| 9 |
+
ATOM 8 CB GLN A 2 -15.088 3.710 8.702 1.00 0.00 C
|
| 10 |
+
ATOM 9 O GLN A 2 -16.542 1.108 9.826 1.00 0.00 O
|
| 11 |
+
ATOM 10 CG GLN A 2 -14.880 4.936 7.822 1.00 0.00 C
|
| 12 |
+
ATOM 11 CD GLN A 2 -13.415 5.277 7.630 1.00 0.00 C
|
| 13 |
+
ATOM 12 NE2 GLN A 2 -13.141 6.247 6.763 1.00 0.00 N
|
| 14 |
+
ATOM 13 OE1 GLN A 2 -12.536 4.676 8.255 1.00 0.00 O
|
| 15 |
+
ATOM 14 N ASP A 3 -17.345 1.260 7.794 1.00 0.00 N
|
| 16 |
+
ATOM 15 CA ASP A 3 -17.408 -0.170 7.507 1.00 0.00 C
|
| 17 |
+
ATOM 16 C ASP A 3 -16.023 -0.809 7.595 1.00 0.00 C
|
| 18 |
+
ATOM 17 CB ASP A 3 -18.014 -0.414 6.124 1.00 0.00 C
|
| 19 |
+
ATOM 18 O ASP A 3 -15.119 -0.449 6.838 1.00 0.00 O
|
| 20 |
+
ATOM 19 CG ASP A 3 -18.212 -1.888 5.815 1.00 0.00 C
|
| 21 |
+
ATOM 20 OD1 ASP A 3 -17.961 -2.735 6.699 1.00 0.00 O
|
| 22 |
+
ATOM 21 OD2 ASP A 3 -18.619 -2.205 4.677 1.00 0.00 O
|
| 23 |
+
ATOM 22 N ARG A 4 -15.805 -1.528 8.502 1.00 0.00 N
|
| 24 |
+
ATOM 23 CA ARG A 4 -14.537 -2.219 8.715 1.00 0.00 C
|
| 25 |
+
ATOM 24 C ARG A 4 -14.707 -3.728 8.581 1.00 0.00 C
|
| 26 |
+
ATOM 25 CB ARG A 4 -13.962 -1.876 10.091 1.00 0.00 C
|
| 27 |
+
ATOM 26 O ARG A 4 -14.074 -4.497 9.309 1.00 0.00 O
|
| 28 |
+
ATOM 27 CG ARG A 4 -13.649 -0.401 10.278 1.00 0.00 C
|
| 29 |
+
ATOM 28 CD ARG A 4 -12.816 -0.155 11.529 1.00 0.00 C
|
| 30 |
+
ATOM 29 NE ARG A 4 -11.420 -0.533 11.330 1.00 0.00 N
|
| 31 |
+
ATOM 30 NH1 ARG A 4 -10.645 1.633 11.125 1.00 0.00 N
|
| 32 |
+
ATOM 31 NH2 ARG A 4 -9.188 -0.129 10.972 1.00 0.00 N
|
| 33 |
+
ATOM 32 CZ ARG A 4 -10.421 0.325 11.143 1.00 0.00 C
|
| 34 |
+
ATOM 33 N SER A 5 -15.582 -4.059 7.701 1.00 0.00 N
|
| 35 |
+
ATOM 34 CA SER A 5 -15.735 -5.469 7.359 1.00 0.00 C
|
| 36 |
+
ATOM 35 C SER A 5 -14.495 -6.004 6.651 1.00 0.00 C
|
| 37 |
+
ATOM 36 CB SER A 5 -16.966 -5.676 6.475 1.00 0.00 C
|
| 38 |
+
ATOM 37 O SER A 5 -13.688 -5.230 6.133 1.00 0.00 O
|
| 39 |
+
ATOM 38 OG SER A 5 -16.787 -5.062 5.211 1.00 0.00 O
|
| 40 |
+
ATOM 39 N GLU A 6 -14.423 -7.322 6.666 1.00 0.00 N
|
| 41 |
+
ATOM 40 CA GLU A 6 -13.265 -7.959 6.046 1.00 0.00 C
|
| 42 |
+
ATOM 41 C GLU A 6 -13.121 -7.543 4.584 1.00 0.00 C
|
| 43 |
+
ATOM 42 CB GLU A 6 -13.368 -9.483 6.152 1.00 0.00 C
|
| 44 |
+
ATOM 43 O GLU A 6 -12.026 -7.199 4.136 1.00 0.00 O
|
| 45 |
+
ATOM 44 CG GLU A 6 -12.170 -10.222 5.574 1.00 0.00 C
|
| 46 |
+
ATOM 45 CD GLU A 6 -12.254 -11.730 5.749 1.00 0.00 C
|
| 47 |
+
ATOM 46 OE1 GLU A 6 -12.343 -12.203 6.904 1.00 0.00 O
|
| 48 |
+
ATOM 47 OE2 GLU A 6 -12.230 -12.445 4.722 1.00 0.00 O
|
| 49 |
+
ATOM 48 N ALA A 7 -14.160 -7.620 3.868 1.00 0.00 N
|
| 50 |
+
ATOM 49 CA ALA A 7 -14.133 -7.268 2.450 1.00 0.00 C
|
| 51 |
+
ATOM 50 C ALA A 7 -13.671 -5.828 2.251 1.00 0.00 C
|
| 52 |
+
ATOM 51 CB ALA A 7 -15.511 -7.472 1.826 1.00 0.00 C
|
| 53 |
+
ATOM 52 O ALA A 7 -12.888 -5.540 1.342 1.00 0.00 O
|
| 54 |
+
ATOM 53 N THR A 8 -14.162 -4.999 3.042 1.00 0.00 N
|
| 55 |
+
ATOM 54 CA THR A 8 -13.796 -3.589 2.958 1.00 0.00 C
|
| 56 |
+
ATOM 55 C THR A 8 -12.321 -3.392 3.296 1.00 0.00 C
|
| 57 |
+
ATOM 56 CB THR A 8 -14.660 -2.730 3.898 1.00 0.00 C
|
| 58 |
+
ATOM 57 O THR A 8 -11.623 -2.627 2.627 1.00 0.00 O
|
| 59 |
+
ATOM 58 CG2 THR A 8 -14.221 -1.269 3.869 1.00 0.00 C
|
| 60 |
+
ATOM 59 OG1 THR A 8 -16.031 -2.814 3.489 1.00 0.00 O
|
| 61 |
+
ATOM 60 N LEU A 9 -11.860 -4.090 4.278 1.00 0.00 N
|
| 62 |
+
ATOM 61 CA LEU A 9 -10.471 -3.944 4.700 1.00 0.00 C
|
| 63 |
+
ATOM 62 C LEU A 9 -9.522 -4.511 3.649 1.00 0.00 C
|
| 64 |
+
ATOM 63 CB LEU A 9 -10.242 -4.645 6.042 1.00 0.00 C
|
| 65 |
+
ATOM 64 O LEU A 9 -8.450 -3.951 3.408 1.00 0.00 O
|
| 66 |
+
ATOM 65 CG LEU A 9 -10.934 -4.026 7.257 1.00 0.00 C
|
| 67 |
+
ATOM 66 CD1 LEU A 9 -10.679 -4.871 8.500 1.00 0.00 C
|
| 68 |
+
ATOM 67 CD2 LEU A 9 -10.456 -2.593 7.471 1.00 0.00 C
|
| 69 |
+
ATOM 68 N ILE A 10 -9.905 -5.618 3.056 1.00 0.00 N
|
| 70 |
+
ATOM 69 CA ILE A 10 -9.085 -6.193 1.995 1.00 0.00 C
|
| 71 |
+
ATOM 70 C ILE A 10 -8.927 -5.184 0.860 1.00 0.00 C
|
| 72 |
+
ATOM 71 CB ILE A 10 -9.694 -7.509 1.462 1.00 0.00 C
|
| 73 |
+
ATOM 72 O ILE A 10 -7.818 -4.960 0.370 1.00 0.00 O
|
| 74 |
+
ATOM 73 CG1 ILE A 10 -9.518 -8.634 2.489 1.00 0.00 C
|
| 75 |
+
ATOM 74 CG2 ILE A 10 -9.064 -7.891 0.119 1.00 0.00 C
|
| 76 |
+
ATOM 75 CD1 ILE A 10 -10.285 -9.905 2.151 1.00 0.00 C
|
| 77 |
+
ATOM 76 N LYS A 11 -9.985 -4.594 0.476 1.00 0.00 N
|
| 78 |
+
ATOM 77 CA LYS A 11 -9.947 -3.591 -0.584 1.00 0.00 C
|
| 79 |
+
ATOM 78 C LYS A 11 -9.111 -2.384 -0.168 1.00 0.00 C
|
| 80 |
+
ATOM 79 CB LYS A 11 -11.362 -3.146 -0.955 1.00 0.00 C
|
| 81 |
+
ATOM 80 O LYS A 11 -8.340 -1.851 -0.968 1.00 0.00 O
|
| 82 |
+
ATOM 81 CG LYS A 11 -11.423 -2.212 -2.154 1.00 0.00 C
|
| 83 |
+
ATOM 82 CD LYS A 11 -12.860 -1.852 -2.509 1.00 0.00 C
|
| 84 |
+
ATOM 83 CE LYS A 11 -12.920 -0.865 -3.668 1.00 0.00 C
|
| 85 |
+
ATOM 84 NZ LYS A 11 -14.327 -0.497 -4.008 1.00 0.00 N
|
| 86 |
+
ATOM 85 N ARG A 12 -9.289 -1.995 1.051 1.00 0.00 N
|
| 87 |
+
ATOM 86 CA ARG A 12 -8.612 -0.812 1.573 1.00 0.00 C
|
| 88 |
+
ATOM 87 C ARG A 12 -7.098 -1.001 1.566 1.00 0.00 C
|
| 89 |
+
ATOM 88 CB ARG A 12 -9.095 -0.498 2.990 1.00 0.00 C
|
| 90 |
+
ATOM 89 O ARG A 12 -6.355 -0.084 1.213 1.00 0.00 O
|
| 91 |
+
ATOM 90 CG ARG A 12 -8.481 0.759 3.586 1.00 0.00 C
|
| 92 |
+
ATOM 91 CD ARG A 12 -9.093 1.100 4.937 1.00 0.00 C
|
| 93 |
+
ATOM 92 NE ARG A 12 -8.464 2.276 5.532 1.00 0.00 N
|
| 94 |
+
ATOM 93 NH1 ARG A 12 -9.754 3.806 4.378 1.00 0.00 N
|
| 95 |
+
ATOM 94 NH2 ARG A 12 -8.155 4.529 5.853 1.00 0.00 N
|
| 96 |
+
ATOM 95 CZ ARG A 12 -8.793 3.534 5.253 1.00 0.00 C
|
| 97 |
+
ATOM 96 N PHE A 13 -6.617 -2.176 1.865 1.00 0.00 N
|
| 98 |
+
ATOM 97 CA PHE A 13 -5.186 -2.366 2.075 1.00 0.00 C
|
| 99 |
+
ATOM 98 C PHE A 13 -4.542 -3.014 0.856 1.00 0.00 C
|
| 100 |
+
ATOM 99 CB PHE A 13 -4.932 -3.221 3.320 1.00 0.00 C
|
| 101 |
+
ATOM 100 O PHE A 13 -3.331 -3.248 0.836 1.00 0.00 O
|
| 102 |
+
ATOM 101 CG PHE A 13 -5.290 -2.535 4.611 1.00 0.00 C
|
| 103 |
+
ATOM 102 CD1 PHE A 13 -4.732 -1.306 4.939 1.00 0.00 C
|
| 104 |
+
ATOM 103 CD2 PHE A 13 -6.187 -3.119 5.496 1.00 0.00 C
|
| 105 |
+
ATOM 104 CE1 PHE A 13 -5.061 -0.669 6.133 1.00 0.00 C
|
| 106 |
+
ATOM 105 CE2 PHE A 13 -6.521 -2.489 6.691 1.00 0.00 C
|
| 107 |
+
ATOM 106 CZ PHE A 13 -5.956 -1.264 7.009 1.00 0.00 C
|
| 108 |
+
ATOM 107 N LYS A 14 -5.330 -3.319 -0.139 1.00 0.00 N
|
| 109 |
+
ATOM 108 CA LYS A 14 -4.807 -3.895 -1.374 1.00 0.00 C
|
| 110 |
+
ATOM 109 C LYS A 14 -4.046 -2.852 -2.187 1.00 0.00 C
|
| 111 |
+
ATOM 110 CB LYS A 14 -5.941 -4.487 -2.212 1.00 0.00 C
|
| 112 |
+
ATOM 111 O LYS A 14 -4.364 -1.663 -2.135 1.00 0.00 O
|
| 113 |
+
ATOM 112 CG LYS A 14 -5.468 -5.338 -3.381 1.00 0.00 C
|
| 114 |
+
ATOM 113 CD LYS A 14 -6.637 -5.998 -4.102 1.00 0.00 C
|
| 115 |
+
ATOM 114 CE LYS A 14 -6.164 -6.857 -5.267 1.00 0.00 C
|
| 116 |
+
ATOM 115 NZ LYS A 14 -7.303 -7.540 -5.950 1.00 0.00 N
|
| 117 |
+
ATOM 116 N GLY A 15 -2.933 -3.413 -2.859 1.00 0.00 N
|
| 118 |
+
ATOM 117 CA GLY A 15 -2.172 -2.507 -3.705 1.00 0.00 C
|
| 119 |
+
ATOM 118 C GLY A 15 -1.393 -1.470 -2.919 1.00 0.00 C
|
| 120 |
+
ATOM 119 O GLY A 15 -0.597 -1.816 -2.044 1.00 0.00 O
|
| 121 |
+
ATOM 120 N GLU A 16 -1.684 -0.191 -3.273 1.00 0.00 N
|
| 122 |
+
ATOM 121 CA GLU A 16 -0.953 0.876 -2.595 1.00 0.00 C
|
| 123 |
+
ATOM 122 C GLU A 16 -1.542 1.159 -1.216 1.00 0.00 C
|
| 124 |
+
ATOM 123 CB GLU A 16 -0.956 2.151 -3.440 1.00 0.00 C
|
| 125 |
+
ATOM 124 O GLU A 16 -0.908 1.815 -0.387 1.00 0.00 O
|
| 126 |
+
ATOM 125 CG GLU A 16 -0.176 2.029 -4.742 1.00 0.00 C
|
| 127 |
+
ATOM 126 CD GLU A 16 0.024 3.360 -5.449 1.00 0.00 C
|
| 128 |
+
ATOM 127 OE1 GLU A 16 -0.831 4.263 -5.297 1.00 0.00 O
|
| 129 |
+
ATOM 128 OE2 GLU A 16 1.043 3.501 -6.161 1.00 0.00 O
|
| 130 |
+
ATOM 129 N GLY A 17 -2.727 0.711 -0.942 1.00 0.00 N
|
| 131 |
+
ATOM 130 CA GLY A 17 -3.358 0.840 0.362 1.00 0.00 C
|
| 132 |
+
ATOM 131 C GLY A 17 -3.815 2.254 0.667 1.00 0.00 C
|
| 133 |
+
ATOM 132 O GLY A 17 -4.218 2.991 -0.235 1.00 0.00 O
|
| 134 |
+
ATOM 133 N VAL A 18 -3.746 2.660 1.954 1.00 0.00 N
|
| 135 |
+
ATOM 134 CA VAL A 18 -4.215 3.970 2.395 1.00 0.00 C
|
| 136 |
+
ATOM 135 C VAL A 18 -3.021 4.895 2.623 1.00 0.00 C
|
| 137 |
+
ATOM 136 CB VAL A 18 -5.063 3.866 3.682 1.00 0.00 C
|
| 138 |
+
ATOM 137 O VAL A 18 -1.965 4.454 3.082 1.00 0.00 O
|
| 139 |
+
ATOM 138 CG1 VAL A 18 -4.236 3.283 4.828 1.00 0.00 C
|
| 140 |
+
ATOM 139 CG2 VAL A 18 -5.619 5.237 4.065 1.00 0.00 C
|
| 141 |
+
ATOM 140 N ARG A 19 -3.241 6.094 2.305 1.00 0.00 N
|
| 142 |
+
ATOM 141 CA ARG A 19 -2.167 7.080 2.362 1.00 0.00 C
|
| 143 |
+
ATOM 142 C ARG A 19 -2.517 8.214 3.322 1.00 0.00 C
|
| 144 |
+
ATOM 143 CB ARG A 19 -1.880 7.643 0.969 1.00 0.00 C
|
| 145 |
+
ATOM 144 O ARG A 19 -3.645 8.710 3.320 1.00 0.00 O
|
| 146 |
+
ATOM 145 CG ARG A 19 -0.708 8.614 0.927 1.00 0.00 C
|
| 147 |
+
ATOM 146 CD ARG A 19 -0.470 9.147 -0.478 1.00 0.00 C
|
| 148 |
+
ATOM 147 NE ARG A 19 0.320 8.218 -1.281 1.00 0.00 N
|
| 149 |
+
ATOM 148 NH1 ARG A 19 0.441 9.595 -3.132 1.00 0.00 N
|
| 150 |
+
ATOM 149 NH2 ARG A 19 1.449 7.536 -3.162 1.00 0.00 N
|
| 151 |
+
ATOM 150 CZ ARG A 19 0.735 8.452 -2.523 1.00 0.00 C
|
| 152 |
+
ATOM 151 N TYR A 20 -1.555 8.584 4.140 1.00 0.00 N
|
| 153 |
+
ATOM 152 CA TYR A 20 -1.683 9.686 5.086 1.00 0.00 C
|
| 154 |
+
ATOM 153 C TYR A 20 -0.572 10.709 4.886 1.00 0.00 C
|
| 155 |
+
ATOM 154 CB TYR A 20 -1.660 9.164 6.526 1.00 0.00 C
|
| 156 |
+
ATOM 155 O TYR A 20 0.579 10.344 4.637 1.00 0.00 O
|
| 157 |
+
ATOM 156 CG TYR A 20 -2.807 8.240 6.856 1.00 0.00 C
|
| 158 |
+
ATOM 157 CD1 TYR A 20 -4.016 8.741 7.333 1.00 0.00 C
|
| 159 |
+
ATOM 158 CD2 TYR A 20 -2.684 6.865 6.692 1.00 0.00 C
|
| 160 |
+
ATOM 159 CE1 TYR A 20 -5.075 7.892 7.639 1.00 0.00 C
|
| 161 |
+
ATOM 160 CE2 TYR A 20 -3.735 6.007 6.996 1.00 0.00 C
|
| 162 |
+
ATOM 161 OH TYR A 20 -5.970 5.685 7.770 1.00 0.00 O
|
| 163 |
+
ATOM 162 CZ TYR A 20 -4.926 6.529 7.467 1.00 0.00 C
|
| 164 |
+
ATOM 163 N LYS A 21 -0.943 11.986 5.007 1.00 0.00 N
|
| 165 |
+
ATOM 164 CA LYS A 21 0.068 13.032 5.126 1.00 0.00 C
|
| 166 |
+
ATOM 165 C LYS A 21 0.625 13.101 6.545 1.00 0.00 C
|
| 167 |
+
ATOM 166 CB LYS A 21 -0.514 14.389 4.724 1.00 0.00 C
|
| 168 |
+
ATOM 167 O LYS A 21 -0.132 13.054 7.517 1.00 0.00 O
|
| 169 |
+
ATOM 168 CG LYS A 21 -0.805 14.522 3.238 1.00 0.00 C
|
| 170 |
+
ATOM 169 CD LYS A 21 -1.263 15.931 2.881 1.00 0.00 C
|
| 171 |
+
ATOM 170 CE LYS A 21 -1.492 16.084 1.384 1.00 0.00 C
|
| 172 |
+
ATOM 171 NZ LYS A 21 -1.900 17.475 1.025 1.00 0.00 N
|
| 173 |
+
ATOM 172 N ALA A 22 1.944 13.231 6.619 1.00 0.00 N
|
| 174 |
+
ATOM 173 CA ALA A 22 2.580 13.229 7.933 1.00 0.00 C
|
| 175 |
+
ATOM 174 C ALA A 22 3.969 13.856 7.872 1.00 0.00 C
|
| 176 |
+
ATOM 175 CB ALA A 22 2.666 11.806 8.482 1.00 0.00 C
|
| 177 |
+
ATOM 176 O ALA A 22 4.402 14.318 6.814 1.00 0.00 O
|
| 178 |
+
ATOM 177 N LYS A 23 4.536 13.909 9.017 1.00 0.00 N
|
| 179 |
+
ATOM 178 CA LYS A 23 5.930 14.314 9.176 1.00 0.00 C
|
| 180 |
+
ATOM 179 C LYS A 23 6.728 13.254 9.930 1.00 0.00 C
|
| 181 |
+
ATOM 180 CB LYS A 23 6.019 15.655 9.906 1.00 0.00 C
|
| 182 |
+
ATOM 181 O LYS A 23 6.221 12.639 10.871 1.00 0.00 O
|
| 183 |
+
ATOM 182 CG LYS A 23 5.329 16.801 9.183 1.00 0.00 C
|
| 184 |
+
ATOM 183 CD LYS A 23 5.434 18.102 9.967 1.00 0.00 C
|
| 185 |
+
ATOM 184 CE LYS A 23 4.713 19.243 9.261 1.00 0.00 C
|
| 186 |
+
ATOM 185 NZ LYS A 23 4.815 20.522 10.026 1.00 0.00 N
|
| 187 |
+
ATOM 186 N LEU A 24 7.903 13.042 9.436 1.00 0.00 N
|
| 188 |
+
ATOM 187 CA LEU A 24 8.817 12.136 10.123 1.00 0.00 C
|
| 189 |
+
ATOM 188 C LEU A 24 9.571 12.862 11.232 1.00 0.00 C
|
| 190 |
+
ATOM 189 CB LEU A 24 9.808 11.522 9.132 1.00 0.00 C
|
| 191 |
+
ATOM 190 O LEU A 24 10.333 13.794 10.964 1.00 0.00 O
|
| 192 |
+
ATOM 191 CG LEU A 24 10.786 10.492 9.702 1.00 0.00 C
|
| 193 |
+
ATOM 192 CD1 LEU A 24 10.027 9.288 10.250 1.00 0.00 C
|
| 194 |
+
ATOM 193 CD2 LEU A 24 11.788 10.060 8.637 1.00 0.00 C
|
| 195 |
+
ATOM 194 N ILE A 25 9.268 12.465 12.471 1.00 0.00 N
|
| 196 |
+
ATOM 195 CA ILE A 25 9.982 13.059 13.596 1.00 0.00 C
|
| 197 |
+
ATOM 196 C ILE A 25 11.421 12.548 13.621 1.00 0.00 C
|
| 198 |
+
ATOM 197 CB ILE A 25 9.280 12.751 14.938 1.00 0.00 C
|
| 199 |
+
ATOM 198 O ILE A 25 12.359 13.325 13.812 1.00 0.00 O
|
| 200 |
+
ATOM 199 CG1 ILE A 25 7.856 13.319 14.938 1.00 0.00 C
|
| 201 |
+
ATOM 200 CG2 ILE A 25 10.092 13.307 16.111 1.00 0.00 C
|
| 202 |
+
ATOM 201 CD1 ILE A 25 7.019 12.891 16.135 1.00 0.00 C
|
| 203 |
+
ATOM 202 N GLY A 26 11.545 11.249 13.401 1.00 0.00 N
|
| 204 |
+
ATOM 203 CA GLY A 26 12.868 10.646 13.367 1.00 0.00 C
|
| 205 |
+
ATOM 204 C GLY A 26 12.848 9.151 13.625 1.00 0.00 C
|
| 206 |
+
ATOM 205 O GLY A 26 11.781 8.561 13.807 1.00 0.00 O
|
| 207 |
+
ATOM 206 N ILE A 27 14.008 8.578 13.536 1.00 0.00 N
|
| 208 |
+
ATOM 207 CA ILE A 27 14.201 7.153 13.781 1.00 0.00 C
|
| 209 |
+
ATOM 208 C ILE A 27 15.282 6.953 14.840 1.00 0.00 C
|
| 210 |
+
ATOM 209 CB ILE A 27 14.577 6.403 12.483 1.00 0.00 C
|
| 211 |
+
ATOM 210 O ILE A 27 16.321 7.618 14.810 1.00 0.00 O
|
| 212 |
+
ATOM 211 CG1 ILE A 27 13.489 6.596 11.421 1.00 0.00 C
|
| 213 |
+
ATOM 212 CG2 ILE A 27 14.808 4.916 12.767 1.00 0.00 C
|
| 214 |
+
ATOM 213 CD1 ILE A 27 13.841 6.010 10.060 1.00 0.00 C
|
| 215 |
+
ATOM 214 N ASP A 28 14.978 6.067 15.738 1.00 0.00 N
|
| 216 |
+
ATOM 215 CA ASP A 28 15.865 5.802 16.866 1.00 0.00 C
|
| 217 |
+
ATOM 216 C ASP A 28 16.096 4.303 17.043 1.00 0.00 C
|
| 218 |
+
ATOM 217 CB ASP A 28 15.290 6.401 18.152 1.00 0.00 C
|
| 219 |
+
ATOM 218 O ASP A 28 15.147 3.517 17.019 1.00 0.00 O
|
| 220 |
+
ATOM 219 CG ASP A 28 16.269 6.364 19.312 1.00 0.00 C
|
| 221 |
+
ATOM 220 OD1 ASP A 28 17.494 6.449 19.080 1.00 0.00 O
|
| 222 |
+
ATOM 221 OD2 ASP A 28 15.811 6.246 20.470 1.00 0.00 O
|
| 223 |
+
ATOM 222 N GLU A 29 17.359 3.918 17.221 1.00 0.00 N
|
| 224 |
+
ATOM 223 CA GLU A 29 17.639 2.533 17.589 1.00 0.00 C
|
| 225 |
+
ATOM 224 C GLU A 29 17.163 2.232 19.007 1.00 0.00 C
|
| 226 |
+
ATOM 225 CB GLU A 29 19.135 2.234 17.461 1.00 0.00 C
|
| 227 |
+
ATOM 226 O GLU A 29 17.416 3.009 19.930 1.00 0.00 O
|
| 228 |
+
ATOM 227 CG GLU A 29 19.648 2.260 16.029 1.00 0.00 C
|
| 229 |
+
ATOM 228 CD GLU A 29 21.112 1.869 15.907 1.00 0.00 C
|
| 230 |
+
ATOM 229 OE1 GLU A 29 21.745 1.561 16.943 1.00 0.00 O
|
| 231 |
+
ATOM 230 OE2 GLU A 29 21.630 1.872 14.769 1.00 0.00 O
|
| 232 |
+
ATOM 231 N VAL A 30 16.492 1.083 19.143 1.00 0.00 N
|
| 233 |
+
ATOM 232 CA VAL A 30 15.967 0.726 20.456 1.00 0.00 C
|
| 234 |
+
ATOM 233 C VAL A 30 16.398 -0.694 20.817 1.00 0.00 C
|
| 235 |
+
ATOM 234 CB VAL A 30 14.427 0.842 20.503 1.00 0.00 C
|
| 236 |
+
ATOM 235 O VAL A 30 16.688 -1.505 19.934 1.00 0.00 O
|
| 237 |
+
ATOM 236 CG1 VAL A 30 13.993 2.304 20.404 1.00 0.00 C
|
| 238 |
+
ATOM 237 CG2 VAL A 30 13.796 0.017 19.383 1.00 0.00 C
|
| 239 |
+
ATOM 238 N SER A 31 16.408 -0.978 22.093 1.00 0.00 N
|
| 240 |
+
ATOM 239 CA SER A 31 17.022 -2.194 22.618 1.00 0.00 C
|
| 241 |
+
ATOM 240 C SER A 31 16.066 -3.380 22.524 1.00 0.00 C
|
| 242 |
+
ATOM 241 CB SER A 31 17.455 -1.994 24.070 1.00 0.00 C
|
| 243 |
+
ATOM 242 O SER A 31 16.486 -4.532 22.644 1.00 0.00 O
|
| 244 |
+
ATOM 243 OG SER A 31 16.350 -1.629 24.880 1.00 0.00 O
|
| 245 |
+
ATOM 244 N ALA A 32 14.806 -3.120 22.316 1.00 0.00 N
|
| 246 |
+
ATOM 245 CA ALA A 32 13.824 -4.201 22.349 1.00 0.00 C
|
| 247 |
+
ATOM 246 C ALA A 32 12.777 -4.023 21.252 1.00 0.00 C
|
| 248 |
+
ATOM 247 CB ALA A 32 13.150 -4.267 23.717 1.00 0.00 C
|
| 249 |
+
ATOM 248 O ALA A 32 12.584 -2.917 20.743 1.00 0.00 O
|
| 250 |
+
ATOM 249 N ALA A 33 12.117 -5.122 20.975 1.00 0.00 N
|
| 251 |
+
ATOM 250 CA ALA A 33 11.111 -5.154 19.916 1.00 0.00 C
|
| 252 |
+
ATOM 251 C ALA A 33 9.814 -4.490 20.372 1.00 0.00 C
|
| 253 |
+
ATOM 252 CB ALA A 33 10.844 -6.590 19.477 1.00 0.00 C
|
| 254 |
+
ATOM 253 O ALA A 33 8.939 -4.197 19.554 1.00 0.00 O
|
| 255 |
+
ATOM 254 N ARG A 34 9.682 -4.258 21.652 1.00 0.00 N
|
| 256 |
+
ATOM 255 CA ARG A 34 8.462 -3.667 22.189 1.00 0.00 C
|
| 257 |
+
ATOM 256 C ARG A 34 8.719 -3.013 23.542 1.00 0.00 C
|
| 258 |
+
ATOM 257 CB ARG A 34 7.364 -4.724 22.318 1.00 0.00 C
|
| 259 |
+
ATOM 258 O ARG A 34 9.708 -3.323 24.209 1.00 0.00 O
|
| 260 |
+
ATOM 259 CG ARG A 34 7.704 -5.851 23.281 1.00 0.00 C
|
| 261 |
+
ATOM 260 CD ARG A 34 6.620 -6.920 23.304 1.00 0.00 C
|
| 262 |
+
ATOM 261 NE ARG A 34 5.412 -6.448 23.974 1.00 0.00 N
|
| 263 |
+
ATOM 262 NH1 ARG A 34 4.223 -8.403 23.657 1.00 0.00 N
|
| 264 |
+
ATOM 263 NH2 ARG A 34 3.259 -6.636 24.753 1.00 0.00 N
|
| 265 |
+
ATOM 264 CZ ARG A 34 4.301 -7.163 24.126 1.00 0.00 C
|
| 266 |
+
ATOM 265 N GLY A 35 7.660 -2.122 23.905 1.00 0.00 N
|
| 267 |
+
ATOM 266 CA GLY A 35 7.706 -1.495 25.216 1.00 0.00 C
|
| 268 |
+
ATOM 267 C GLY A 35 7.237 -0.052 25.204 1.00 0.00 C
|
| 269 |
+
ATOM 268 O GLY A 35 7.795 0.782 24.489 1.00 0.00 O
|
| 270 |
+
ATOM 269 N ASP A 36 6.242 0.212 26.026 1.00 0.00 N
|
| 271 |
+
ATOM 270 CA ASP A 36 5.698 1.565 26.094 1.00 0.00 C
|
| 272 |
+
ATOM 271 C ASP A 36 6.759 2.561 26.559 1.00 0.00 C
|
| 273 |
+
ATOM 272 CB ASP A 36 4.488 1.612 27.028 1.00 0.00 C
|
| 274 |
+
ATOM 273 O ASP A 36 6.911 3.634 25.971 1.00 0.00 O
|
| 275 |
+
ATOM 274 CG ASP A 36 3.256 0.949 26.437 1.00 0.00 C
|
| 276 |
+
ATOM 275 OD1 ASP A 36 3.059 1.018 25.204 1.00 0.00 O
|
| 277 |
+
ATOM 276 OD2 ASP A 36 2.475 0.355 27.211 1.00 0.00 O
|
| 278 |
+
ATOM 277 N LYS A 37 7.378 2.226 27.618 1.00 0.00 N
|
| 279 |
+
ATOM 278 CA LYS A 37 8.387 3.127 28.169 1.00 0.00 C
|
| 280 |
+
ATOM 279 C LYS A 37 9.517 3.363 27.172 1.00 0.00 C
|
| 281 |
+
ATOM 280 CB LYS A 37 8.949 2.568 29.477 1.00 0.00 C
|
| 282 |
+
ATOM 281 O LYS A 37 9.963 4.497 26.988 1.00 0.00 O
|
| 283 |
+
ATOM 282 CG LYS A 37 9.981 3.468 30.141 1.00 0.00 C
|
| 284 |
+
ATOM 283 CD LYS A 37 10.396 2.930 31.505 1.00 0.00 C
|
| 285 |
+
ATOM 284 CE LYS A 37 11.462 3.805 32.152 1.00 0.00 C
|
| 286 |
+
ATOM 285 NZ LYS A 37 12.640 3.003 32.599 1.00 0.00 N
|
| 287 |
+
ATOM 286 N LEU A 38 9.906 2.335 26.564 1.00 0.00 N
|
| 288 |
+
ATOM 287 CA LEU A 38 10.960 2.406 25.556 1.00 0.00 C
|
| 289 |
+
ATOM 288 C LEU A 38 10.559 3.335 24.415 1.00 0.00 C
|
| 290 |
+
ATOM 289 CB LEU A 38 11.273 1.011 25.009 1.00 0.00 C
|
| 291 |
+
ATOM 290 O LEU A 38 11.340 4.196 24.005 1.00 0.00 O
|
| 292 |
+
ATOM 291 CG LEU A 38 12.236 0.949 23.822 1.00 0.00 C
|
| 293 |
+
ATOM 292 CD1 LEU A 38 13.673 1.145 24.295 1.00 0.00 C
|
| 294 |
+
ATOM 293 CD2 LEU A 38 12.087 -0.375 23.082 1.00 0.00 C
|
| 295 |
+
ATOM 294 N CYS A 39 9.406 3.186 23.920 1.00 0.00 N
|
| 296 |
+
ATOM 295 CA CYS A 39 8.913 3.997 22.813 1.00 0.00 C
|
| 297 |
+
ATOM 296 C CYS A 39 8.709 5.444 23.244 1.00 0.00 C
|
| 298 |
+
ATOM 297 CB CYS A 39 7.601 3.427 22.274 1.00 0.00 C
|
| 299 |
+
ATOM 298 O CYS A 39 9.049 6.370 22.506 1.00 0.00 O
|
| 300 |
+
ATOM 299 SG CYS A 39 7.795 1.860 21.395 1.00 0.00 S
|
| 301 |
+
ATOM 300 N GLN A 40 8.180 5.589 24.430 1.00 0.00 N
|
| 302 |
+
ATOM 301 CA GLN A 40 7.982 6.946 24.928 1.00 0.00 C
|
| 303 |
+
ATOM 302 C GLN A 40 9.318 7.654 25.140 1.00 0.00 C
|
| 304 |
+
ATOM 303 CB GLN A 40 7.184 6.930 26.232 1.00 0.00 C
|
| 305 |
+
ATOM 304 O GLN A 40 9.454 8.840 24.829 1.00 0.00 O
|
| 306 |
+
ATOM 305 CG GLN A 40 6.840 8.316 26.760 1.00 0.00 C
|
| 307 |
+
ATOM 306 CD GLN A 40 5.963 9.107 25.806 1.00 0.00 C
|
| 308 |
+
ATOM 307 NE2 GLN A 40 5.941 10.424 25.976 1.00 0.00 N
|
| 309 |
+
ATOM 308 OE1 GLN A 40 5.312 8.538 24.925 1.00 0.00 O
|
| 310 |
+
ATOM 309 N ASP A 41 10.323 7.007 25.671 1.00 0.00 N
|
| 311 |
+
ATOM 310 CA ASP A 41 11.652 7.587 25.833 1.00 0.00 C
|
| 312 |
+
ATOM 311 C ASP A 41 12.246 7.987 24.485 1.00 0.00 C
|
| 313 |
+
ATOM 312 CB ASP A 41 12.583 6.603 26.546 1.00 0.00 C
|
| 314 |
+
ATOM 313 O ASP A 41 12.820 9.069 24.349 1.00 0.00 O
|
| 315 |
+
ATOM 314 CG ASP A 41 12.249 6.431 28.017 1.00 0.00 C
|
| 316 |
+
ATOM 315 OD1 ASP A 41 11.481 7.248 28.568 1.00 0.00 O
|
| 317 |
+
ATOM 316 OD2 ASP A 41 12.761 5.470 28.632 1.00 0.00 O
|
| 318 |
+
ATOM 317 N SER A 42 12.092 7.151 23.488 1.00 0.00 N
|
| 319 |
+
ATOM 318 CA SER A 42 12.616 7.444 22.157 1.00 0.00 C
|
| 320 |
+
ATOM 319 C SER A 42 11.870 8.608 21.514 1.00 0.00 C
|
| 321 |
+
ATOM 320 CB SER A 42 12.524 6.210 21.260 1.00 0.00 C
|
| 322 |
+
ATOM 321 O SER A 42 12.477 9.450 20.850 1.00 0.00 O
|
| 323 |
+
ATOM 322 OG SER A 42 13.530 5.269 21.594 1.00 0.00 O
|
| 324 |
+
ATOM 323 N MET A 43 10.540 8.605 21.773 1.00 0.00 N
|
| 325 |
+
ATOM 324 CA MET A 43 9.737 9.719 21.276 1.00 0.00 C
|
| 326 |
+
ATOM 325 C MET A 43 10.219 11.042 21.862 1.00 0.00 C
|
| 327 |
+
ATOM 326 CB MET A 43 8.259 9.508 21.610 1.00 0.00 C
|
| 328 |
+
ATOM 327 O MET A 43 10.418 12.013 21.131 1.00 0.00 O
|
| 329 |
+
ATOM 328 CG MET A 43 7.351 10.616 21.100 1.00 0.00 C
|
| 330 |
+
ATOM 329 SD MET A 43 7.322 10.713 19.268 1.00 0.00 S
|
| 331 |
+
ATOM 330 CE MET A 43 6.084 9.439 18.900 1.00 0.00 C
|
| 332 |
+
ATOM 331 N MET A 44 10.448 11.081 23.113 1.00 0.00 N
|
| 333 |
+
ATOM 332 CA MET A 44 10.905 12.293 23.786 1.00 0.00 C
|
| 334 |
+
ATOM 333 C MET A 44 12.296 12.693 23.304 1.00 0.00 C
|
| 335 |
+
ATOM 334 CB MET A 44 10.916 12.094 25.303 1.00 0.00 C
|
| 336 |
+
ATOM 335 O MET A 44 12.560 13.873 23.068 1.00 0.00 O
|
| 337 |
+
ATOM 336 CG MET A 44 9.531 12.075 25.929 1.00 0.00 C
|
| 338 |
+
ATOM 337 SD MET A 44 9.586 12.141 27.761 1.00 0.00 S
|
| 339 |
+
ATOM 338 CE MET A 44 10.308 10.514 28.119 1.00 0.00 C
|
| 340 |
+
ATOM 339 N LYS A 45 13.138 11.725 23.233 1.00 0.00 N
|
| 341 |
+
ATOM 340 CA LYS A 45 14.478 11.973 22.710 1.00 0.00 C
|
| 342 |
+
ATOM 341 C LYS A 45 14.419 12.605 21.323 1.00 0.00 C
|
| 343 |
+
ATOM 342 CB LYS A 45 15.283 10.673 22.658 1.00 0.00 C
|
| 344 |
+
ATOM 343 O LYS A 45 15.052 13.634 21.077 1.00 0.00 O
|
| 345 |
+
ATOM 344 CG LYS A 45 16.650 10.816 22.005 1.00 0.00 C
|
| 346 |
+
ATOM 345 CD LYS A 45 17.378 9.480 21.933 1.00 0.00 C
|
| 347 |
+
ATOM 346 CE LYS A 45 18.657 9.583 21.113 1.00 0.00 C
|
| 348 |
+
ATOM 347 NZ LYS A 45 19.316 8.253 20.946 1.00 0.00 N
|
| 349 |
+
ATOM 348 N LEU A 46 13.651 12.052 20.427 1.00 0.00 N
|
| 350 |
+
ATOM 349 CA LEU A 46 13.569 12.522 19.049 1.00 0.00 C
|
| 351 |
+
ATOM 350 C LEU A 46 12.903 13.892 18.980 1.00 0.00 C
|
| 352 |
+
ATOM 351 CB LEU A 46 12.797 11.521 18.186 1.00 0.00 C
|
| 353 |
+
ATOM 352 O LEU A 46 13.312 14.747 18.192 1.00 0.00 O
|
| 354 |
+
ATOM 353 CG LEU A 46 13.489 10.185 17.913 1.00 0.00 C
|
| 355 |
+
ATOM 354 CD1 LEU A 46 12.518 9.208 17.260 1.00 0.00 C
|
| 356 |
+
ATOM 355 CD2 LEU A 46 14.720 10.389 17.036 1.00 0.00 C
|
| 357 |
+
ATOM 356 N LYS A 47 11.887 14.118 19.765 1.00 0.00 N
|
| 358 |
+
ATOM 357 CA LYS A 47 11.258 15.434 19.817 1.00 0.00 C
|
| 359 |
+
ATOM 358 C LYS A 47 12.242 16.494 20.304 1.00 0.00 C
|
| 360 |
+
ATOM 359 CB LYS A 47 10.026 15.405 20.723 1.00 0.00 C
|
| 361 |
+
ATOM 360 O LYS A 47 12.198 17.641 19.855 1.00 0.00 O
|
| 362 |
+
ATOM 361 CG LYS A 47 8.820 14.714 20.106 1.00 0.00 C
|
| 363 |
+
ATOM 362 CD LYS A 47 7.642 14.678 21.072 1.00 0.00 C
|
| 364 |
+
ATOM 363 CE LYS A 47 6.398 14.095 20.416 1.00 0.00 C
|
| 365 |
+
ATOM 364 NZ LYS A 47 5.250 14.024 21.370 1.00 0.00 N
|
| 366 |
+
ATOM 365 N GLY A 48 13.059 16.116 21.262 1.00 0.00 N
|
| 367 |
+
ATOM 366 CA GLY A 48 14.104 17.033 21.689 1.00 0.00 C
|
| 368 |
+
ATOM 367 C GLY A 48 15.086 17.376 20.585 1.00 0.00 C
|
| 369 |
+
ATOM 368 O GLY A 48 15.515 18.525 20.464 1.00 0.00 O
|
| 370 |
+
ATOM 369 N VAL A 49 15.530 16.342 19.767 1.00 0.00 N
|
| 371 |
+
ATOM 370 CA VAL A 49 16.429 16.552 18.637 1.00 0.00 C
|
| 372 |
+
ATOM 371 C VAL A 49 15.780 17.500 17.629 1.00 0.00 C
|
| 373 |
+
ATOM 372 CB VAL A 49 16.798 15.217 17.951 1.00 0.00 C
|
| 374 |
+
ATOM 373 O VAL A 49 16.428 18.423 17.132 1.00 0.00 O
|
| 375 |
+
ATOM 374 CG1 VAL A 49 17.551 15.471 16.647 1.00 0.00 C
|
| 376 |
+
ATOM 375 CG2 VAL A 49 17.629 14.347 18.892 1.00 0.00 C
|
| 377 |
+
ATOM 376 N VAL A 50 14.554 17.282 17.393 1.00 0.00 N
|
| 378 |
+
ATOM 377 CA VAL A 50 13.832 18.098 16.422 1.00 0.00 C
|
| 379 |
+
ATOM 378 C VAL A 50 13.699 19.526 16.945 1.00 0.00 C
|
| 380 |
+
ATOM 379 CB VAL A 50 12.436 17.512 16.112 1.00 0.00 C
|
| 381 |
+
ATOM 380 O VAL A 50 13.795 20.487 16.177 1.00 0.00 O
|
| 382 |
+
ATOM 381 CG1 VAL A 50 11.558 18.548 15.414 1.00 0.00 C
|
| 383 |
+
ATOM 382 CG2 VAL A 50 12.565 16.252 15.258 1.00 0.00 C
|
| 384 |
+
ATOM 383 N ALA A 51 13.367 19.661 18.199 1.00 0.00 N
|
| 385 |
+
ATOM 384 CA ALA A 51 13.277 20.991 18.794 1.00 0.00 C
|
| 386 |
+
ATOM 385 C ALA A 51 14.598 21.741 18.662 1.00 0.00 C
|
| 387 |
+
ATOM 386 CB ALA A 51 12.868 20.892 20.262 1.00 0.00 C
|
| 388 |
+
ATOM 387 O ALA A 51 14.614 22.938 18.365 1.00 0.00 O
|
| 389 |
+
ATOM 388 N GLY A 52 15.694 21.101 18.858 1.00 0.00 N
|
| 390 |
+
ATOM 389 CA GLY A 52 17.000 21.711 18.668 1.00 0.00 C
|
| 391 |
+
ATOM 390 C GLY A 52 17.280 22.084 17.224 1.00 0.00 C
|
| 392 |
+
ATOM 391 O GLY A 52 17.869 23.132 16.952 1.00 0.00 O
|
| 393 |
+
ATOM 392 N ALA A 53 16.955 21.220 16.308 1.00 0.00 N
|
| 394 |
+
ATOM 393 CA ALA A 53 17.131 21.469 14.880 1.00 0.00 C
|
| 395 |
+
ATOM 394 C ALA A 53 16.261 22.634 14.415 1.00 0.00 C
|
| 396 |
+
ATOM 395 CB ALA A 53 16.809 20.212 14.076 1.00 0.00 C
|
| 397 |
+
ATOM 396 O ALA A 53 16.670 23.418 13.556 1.00 0.00 O
|
| 398 |
+
ATOM 397 N ARG A 54 15.085 22.737 14.878 1.00 0.00 N
|
| 399 |
+
ATOM 398 CA ARG A 54 14.185 23.838 14.549 1.00 0.00 C
|
| 400 |
+
ATOM 399 C ARG A 54 14.790 25.179 14.954 1.00 0.00 C
|
| 401 |
+
ATOM 400 CB ARG A 54 12.829 23.647 15.231 1.00 0.00 C
|
| 402 |
+
ATOM 401 O ARG A 54 14.625 26.177 14.250 1.00 0.00 O
|
| 403 |
+
ATOM 402 CG ARG A 54 11.756 24.609 14.747 1.00 0.00 C
|
| 404 |
+
ATOM 403 CD ARG A 54 10.415 24.342 15.417 1.00 0.00 C
|
| 405 |
+
ATOM 404 NE ARG A 54 9.448 25.397 15.128 1.00 0.00 N
|
| 406 |
+
ATOM 405 NH1 ARG A 54 7.669 24.330 16.144 1.00 0.00 N
|
| 407 |
+
ATOM 406 NH2 ARG A 54 7.374 26.382 15.167 1.00 0.00 N
|
| 408 |
+
ATOM 407 CZ ARG A 54 8.166 25.367 15.480 1.00 0.00 C
|
| 409 |
+
ATOM 408 N SER A 55 15.367 25.180 16.101 1.00 0.00 N
|
| 410 |
+
ATOM 409 CA SER A 55 16.011 26.408 16.552 1.00 0.00 C
|
| 411 |
+
ATOM 410 C SER A 55 17.084 26.864 15.570 1.00 0.00 C
|
| 412 |
+
ATOM 411 CB SER A 55 16.627 26.214 17.938 1.00 0.00 C
|
| 413 |
+
ATOM 412 O SER A 55 17.401 28.053 15.495 1.00 0.00 O
|
| 414 |
+
ATOM 413 OG SER A 55 17.708 25.298 17.884 1.00 0.00 O
|
| 415 |
+
ATOM 414 N LYS A 56 17.394 25.837 14.724 1.00 0.00 N
|
| 416 |
+
ATOM 415 CA LYS A 56 18.416 26.139 13.726 1.00 0.00 C
|
| 417 |
+
ATOM 416 C LYS A 56 17.804 26.266 12.334 1.00 0.00 C
|
| 418 |
+
ATOM 417 CB LYS A 56 19.502 25.063 13.726 1.00 0.00 C
|
| 419 |
+
ATOM 418 O LYS A 56 18.517 26.208 11.329 1.00 0.00 O
|
| 420 |
+
ATOM 419 CG LYS A 56 20.268 24.956 15.036 1.00 0.00 C
|
| 421 |
+
ATOM 420 CD LYS A 56 21.335 23.871 14.973 1.00 0.00 C
|
| 422 |
+
ATOM 421 CE LYS A 56 22.012 23.671 16.323 1.00 0.00 C
|
| 423 |
+
ATOM 422 NZ LYS A 56 23.026 22.577 16.277 1.00 0.00 N
|
| 424 |
+
ATOM 423 N GLY A 57 16.502 26.280 12.220 1.00 0.00 N
|
| 425 |
+
ATOM 424 CA GLY A 57 15.785 26.529 10.980 1.00 0.00 C
|
| 426 |
+
ATOM 425 C GLY A 57 15.505 25.265 10.189 1.00 0.00 C
|
| 427 |
+
ATOM 426 O GLY A 57 15.067 25.332 9.038 1.00 0.00 O
|
| 428 |
+
ATOM 427 N GLU A 58 15.714 24.104 10.823 1.00 0.00 N
|
| 429 |
+
ATOM 428 CA GLU A 58 15.427 22.868 10.103 1.00 0.00 C
|
| 430 |
+
ATOM 429 C GLU A 58 14.029 22.351 10.430 1.00 0.00 C
|
| 431 |
+
ATOM 430 CB GLU A 58 16.473 21.800 10.432 1.00 0.00 C
|
| 432 |
+
ATOM 431 O GLU A 58 13.557 22.494 11.560 1.00 0.00 O
|
| 433 |
+
ATOM 432 CG GLU A 58 17.886 22.171 10.007 1.00 0.00 C
|
| 434 |
+
ATOM 433 CD GLU A 58 18.916 21.107 10.351 1.00 0.00 C
|
| 435 |
+
ATOM 434 OE1 GLU A 58 18.535 20.052 10.907 1.00 0.00 O
|
| 436 |
+
ATOM 435 OE2 GLU A 58 20.112 21.330 10.064 1.00 0.00 O
|
| 437 |
+
ATOM 436 N HIS A 59 13.310 21.848 9.508 1.00 0.00 N
|
| 438 |
+
ATOM 437 CA HIS A 59 11.946 21.360 9.679 1.00 0.00 C
|
| 439 |
+
ATOM 438 C HIS A 59 11.879 19.845 9.522 1.00 0.00 C
|
| 440 |
+
ATOM 439 CB HIS A 59 11.008 22.034 8.674 1.00 0.00 C
|
| 441 |
+
ATOM 440 O HIS A 59 12.750 19.243 8.891 1.00 0.00 O
|
| 442 |
+
ATOM 441 CG HIS A 59 10.895 23.514 8.858 1.00 0.00 C
|
| 443 |
+
ATOM 442 CD2 HIS A 59 11.509 24.537 8.221 1.00 0.00 C
|
| 444 |
+
ATOM 443 ND1 HIS A 59 10.067 24.086 9.800 1.00 0.00 N
|
| 445 |
+
ATOM 444 CE1 HIS A 59 10.177 25.403 9.732 1.00 0.00 C
|
| 446 |
+
ATOM 445 NE2 HIS A 59 11.047 25.702 8.782 1.00 0.00 N
|
| 447 |
+
ATOM 446 N LYS A 60 10.861 19.382 10.203 1.00 0.00 N
|
| 448 |
+
ATOM 447 CA LYS A 60 10.637 17.954 9.989 1.00 0.00 C
|
| 449 |
+
ATOM 448 C LYS A 60 10.397 17.650 8.513 1.00 0.00 C
|
| 450 |
+
ATOM 449 CB LYS A 60 9.454 17.465 10.825 1.00 0.00 C
|
| 451 |
+
ATOM 450 O LYS A 60 9.850 18.481 7.784 1.00 0.00 O
|
| 452 |
+
ATOM 451 CG LYS A 60 9.690 17.523 12.327 1.00 0.00 C
|
| 453 |
+
ATOM 452 CD LYS A 60 8.481 17.017 13.103 1.00 0.00 C
|
| 454 |
+
ATOM 453 CE LYS A 60 7.824 18.132 13.905 1.00 0.00 C
|
| 455 |
+
ATOM 454 NZ LYS A 60 7.599 17.734 15.327 1.00 0.00 N
|
| 456 |
+
ATOM 455 N GLN A 61 10.772 16.573 8.188 1.00 0.00 N
|
| 457 |
+
ATOM 456 CA GLN A 61 10.554 16.120 6.818 1.00 0.00 C
|
| 458 |
+
ATOM 457 C GLN A 61 9.081 15.802 6.572 1.00 0.00 C
|
| 459 |
+
ATOM 458 CB GLN A 61 11.415 14.893 6.515 1.00 0.00 C
|
| 460 |
+
ATOM 459 O GLN A 61 8.470 15.045 7.330 1.00 0.00 O
|
| 461 |
+
ATOM 460 CG GLN A 61 11.361 14.450 5.058 1.00 0.00 C
|
| 462 |
+
ATOM 461 CD GLN A 61 12.249 13.252 4.777 1.00 0.00 C
|
| 463 |
+
ATOM 462 NE2 GLN A 61 12.523 13.004 3.501 1.00 0.00 N
|
| 464 |
+
ATOM 463 OE1 GLN A 61 12.684 12.555 5.699 1.00 0.00 O
|
| 465 |
+
ATOM 464 N LYS A 62 8.484 16.377 5.555 1.00 0.00 N
|
| 466 |
+
ATOM 465 CA LYS A 62 7.130 16.044 5.122 1.00 0.00 C
|
| 467 |
+
ATOM 466 C LYS A 62 7.108 14.735 4.337 1.00 0.00 C
|
| 468 |
+
ATOM 467 CB LYS A 62 6.544 17.173 4.274 1.00 0.00 C
|
| 469 |
+
ATOM 468 O LYS A 62 7.912 14.542 3.422 1.00 0.00 O
|
| 470 |
+
ATOM 469 CG LYS A 62 6.355 18.481 5.028 1.00 0.00 C
|
| 471 |
+
ATOM 470 CD LYS A 62 5.739 19.554 4.142 1.00 0.00 C
|
| 472 |
+
ATOM 471 CE LYS A 62 5.562 20.868 4.892 1.00 0.00 C
|
| 473 |
+
ATOM 472 NZ LYS A 62 4.918 21.911 4.039 1.00 0.00 N
|
| 474 |
+
ATOM 473 N ILE A 63 6.188 13.894 4.649 1.00 0.00 N
|
| 475 |
+
ATOM 474 CA ILE A 63 6.174 12.560 4.058 1.00 0.00 C
|
| 476 |
+
ATOM 475 C ILE A 63 4.737 12.149 3.747 1.00 0.00 C
|
| 477 |
+
ATOM 476 CB ILE A 63 6.840 11.522 4.988 1.00 0.00 C
|
| 478 |
+
ATOM 477 O ILE A 63 3.788 12.776 4.224 1.00 0.00 O
|
| 479 |
+
ATOM 478 CG1 ILE A 63 6.093 11.448 6.325 1.00 0.00 C
|
| 480 |
+
ATOM 479 CG2 ILE A 63 8.318 11.860 5.205 1.00 0.00 C
|
| 481 |
+
ATOM 480 CD1 ILE A 63 6.462 10.238 7.173 1.00 0.00 C
|
| 482 |
+
ATOM 481 N PHE A 64 4.599 11.133 2.967 1.00 0.00 N
|
| 483 |
+
ATOM 482 CA PHE A 64 3.400 10.311 2.852 1.00 0.00 C
|
| 484 |
+
ATOM 483 C PHE A 64 3.622 8.937 3.472 1.00 0.00 C
|
| 485 |
+
ATOM 484 CB PHE A 64 2.986 10.164 1.384 1.00 0.00 C
|
| 486 |
+
ATOM 485 O PHE A 64 4.595 8.253 3.147 1.00 0.00 O
|
| 487 |
+
ATOM 486 CG PHE A 64 2.488 11.441 0.762 1.00 0.00 C
|
| 488 |
+
ATOM 487 CD1 PHE A 64 1.251 11.966 1.116 1.00 0.00 C
|
| 489 |
+
ATOM 488 CD2 PHE A 64 3.257 12.115 -0.177 1.00 0.00 C
|
| 490 |
+
ATOM 489 CE1 PHE A 64 0.788 13.147 0.542 1.00 0.00 C
|
| 491 |
+
ATOM 490 CE2 PHE A 64 2.801 13.297 -0.755 1.00 0.00 C
|
| 492 |
+
ATOM 491 CZ PHE A 64 1.565 13.811 -0.394 1.00 0.00 C
|
| 493 |
+
ATOM 492 N LEU A 65 2.762 8.624 4.361 1.00 0.00 N
|
| 494 |
+
ATOM 493 CA LEU A 65 2.728 7.304 4.982 1.00 0.00 C
|
| 495 |
+
ATOM 494 C LEU A 65 1.679 6.418 4.319 1.00 0.00 C
|
| 496 |
+
ATOM 495 CB LEU A 65 2.439 7.422 6.480 1.00 0.00 C
|
| 497 |
+
ATOM 496 O LEU A 65 0.496 6.766 4.290 1.00 0.00 O
|
| 498 |
+
ATOM 497 CG LEU A 65 2.474 6.121 7.283 1.00 0.00 C
|
| 499 |
+
ATOM 498 CD1 LEU A 65 3.916 5.701 7.549 1.00 0.00 C
|
| 500 |
+
ATOM 499 CD2 LEU A 65 1.707 6.279 8.592 1.00 0.00 C
|
| 501 |
+
ATOM 500 N THR A 66 2.115 5.300 3.747 1.00 0.00 N
|
| 502 |
+
ATOM 501 CA THR A 66 1.153 4.375 3.160 1.00 0.00 C
|
| 503 |
+
ATOM 502 C THR A 66 1.103 3.071 3.953 1.00 0.00 C
|
| 504 |
+
ATOM 503 CB THR A 66 1.494 4.071 1.690 1.00 0.00 C
|
| 505 |
+
ATOM 504 O THR A 66 2.136 2.579 4.412 1.00 0.00 O
|
| 506 |
+
ATOM 505 CG2 THR A 66 1.665 5.357 0.888 1.00 0.00 C
|
| 507 |
+
ATOM 506 OG1 THR A 66 2.715 3.322 1.633 1.00 0.00 O
|
| 508 |
+
ATOM 507 N ILE A 67 -0.069 2.576 4.153 1.00 0.00 N
|
| 509 |
+
ATOM 508 CA ILE A 67 -0.343 1.322 4.845 1.00 0.00 C
|
| 510 |
+
ATOM 509 C ILE A 67 -1.039 0.350 3.896 1.00 0.00 C
|
| 511 |
+
ATOM 510 CB ILE A 67 -1.206 1.550 6.106 1.00 0.00 C
|
| 512 |
+
ATOM 511 O ILE A 67 -2.131 0.631 3.399 1.00 0.00 O
|
| 513 |
+
ATOM 512 CG1 ILE A 67 -0.501 2.511 7.070 1.00 0.00 C
|
| 514 |
+
ATOM 513 CG2 ILE A 67 -1.523 0.218 6.793 1.00 0.00 C
|
| 515 |
+
ATOM 514 CD1 ILE A 67 -1.377 2.990 8.220 1.00 0.00 C
|
| 516 |
+
ATOM 515 N SER A 68 -0.404 -0.771 3.673 1.00 0.00 N
|
| 517 |
+
ATOM 516 CA SER A 68 -0.908 -1.807 2.777 1.00 0.00 C
|
| 518 |
+
ATOM 517 C SER A 68 -0.511 -3.198 3.260 1.00 0.00 C
|
| 519 |
+
ATOM 518 CB SER A 68 -0.390 -1.585 1.356 1.00 0.00 C
|
| 520 |
+
ATOM 519 O SER A 68 0.209 -3.334 4.251 1.00 0.00 O
|
| 521 |
+
ATOM 520 OG SER A 68 0.994 -1.879 1.273 1.00 0.00 O
|
| 522 |
+
ATOM 521 N PHE A 69 -0.931 -4.268 2.481 1.00 0.00 N
|
| 523 |
+
ATOM 522 CA PHE A 69 -0.549 -5.632 2.830 1.00 0.00 C
|
| 524 |
+
ATOM 523 C PHE A 69 0.963 -5.803 2.771 1.00 0.00 C
|
| 525 |
+
ATOM 524 CB PHE A 69 -1.227 -6.637 1.893 1.00 0.00 C
|
| 526 |
+
ATOM 525 O PHE A 69 1.518 -6.697 3.413 1.00 0.00 O
|
| 527 |
+
ATOM 526 CG PHE A 69 -2.657 -6.937 2.257 1.00 0.00 C
|
| 528 |
+
ATOM 527 CD1 PHE A 69 -2.962 -7.620 3.427 1.00 0.00 C
|
| 529 |
+
ATOM 528 CD2 PHE A 69 -3.695 -6.535 1.426 1.00 0.00 C
|
| 530 |
+
ATOM 529 CE1 PHE A 69 -4.284 -7.899 3.767 1.00 0.00 C
|
| 531 |
+
ATOM 530 CE2 PHE A 69 -5.019 -6.810 1.759 1.00 0.00 C
|
| 532 |
+
ATOM 531 CZ PHE A 69 -5.311 -7.493 2.928 1.00 0.00 C
|
| 533 |
+
ATOM 532 N GLY A 70 1.639 -4.911 2.108 1.00 0.00 N
|
| 534 |
+
ATOM 533 CA GLY A 70 3.090 -4.959 2.032 1.00 0.00 C
|
| 535 |
+
ATOM 534 C GLY A 70 3.771 -4.327 3.232 1.00 0.00 C
|
| 536 |
+
ATOM 535 O GLY A 70 4.983 -4.467 3.410 1.00 0.00 O
|
| 537 |
+
ATOM 536 N GLY A 71 3.042 -3.628 4.012 1.00 0.00 N
|
| 538 |
+
ATOM 537 CA GLY A 71 3.592 -2.966 5.184 1.00 0.00 C
|
| 539 |
+
ATOM 538 C GLY A 71 3.467 -1.455 5.128 1.00 0.00 C
|
| 540 |
+
ATOM 539 O GLY A 71 2.564 -0.924 4.479 1.00 0.00 O
|
| 541 |
+
ATOM 540 N ILE A 72 4.331 -0.850 5.779 1.00 0.00 N
|
| 542 |
+
ATOM 541 CA ILE A 72 4.347 0.606 5.857 1.00 0.00 C
|
| 543 |
+
ATOM 542 C ILE A 72 5.426 1.160 4.929 1.00 0.00 C
|
| 544 |
+
ATOM 543 CB ILE A 72 4.585 1.091 7.306 1.00 0.00 C
|
| 545 |
+
ATOM 544 O ILE A 72 6.590 0.761 5.011 1.00 0.00 O
|
| 546 |
+
ATOM 545 CG1 ILE A 72 3.504 0.535 8.239 1.00 0.00 C
|
| 547 |
+
ATOM 546 CG2 ILE A 72 4.624 2.621 7.362 1.00 0.00 C
|
| 548 |
+
ATOM 547 CD1 ILE A 72 3.743 0.838 9.711 1.00 0.00 C
|
| 549 |
+
ATOM 548 N LYS A 73 5.053 2.019 4.102 1.00 0.00 N
|
| 550 |
+
ATOM 549 CA LYS A 73 5.998 2.732 3.247 1.00 0.00 C
|
| 551 |
+
ATOM 550 C LYS A 73 5.975 4.231 3.535 1.00 0.00 C
|
| 552 |
+
ATOM 551 CB LYS A 73 5.686 2.477 1.772 1.00 0.00 C
|
| 553 |
+
ATOM 552 O LYS A 73 4.911 4.807 3.768 1.00 0.00 O
|
| 554 |
+
ATOM 553 CG LYS A 73 5.875 1.030 1.341 1.00 0.00 C
|
| 555 |
+
ATOM 554 CD LYS A 73 5.433 0.813 -0.100 1.00 0.00 C
|
| 556 |
+
ATOM 555 CE LYS A 73 5.516 -0.654 -0.498 1.00 0.00 C
|
| 557 |
+
ATOM 556 NZ LYS A 73 4.980 -0.888 -1.872 1.00 0.00 N
|
| 558 |
+
ATOM 557 N ILE A 74 7.115 4.813 3.508 1.00 0.00 N
|
| 559 |
+
ATOM 558 CA ILE A 74 7.283 6.244 3.739 1.00 0.00 C
|
| 560 |
+
ATOM 559 C ILE A 74 7.891 6.898 2.500 1.00 0.00 C
|
| 561 |
+
ATOM 560 CB ILE A 74 8.167 6.517 4.977 1.00 0.00 C
|
| 562 |
+
ATOM 561 O ILE A 74 8.994 6.540 2.080 1.00 0.00 O
|
| 563 |
+
ATOM 562 CG1 ILE A 74 7.537 5.895 6.229 1.00 0.00 C
|
| 564 |
+
ATOM 563 CG2 ILE A 74 8.384 8.021 5.163 1.00 0.00 C
|
| 565 |
+
ATOM 564 CD1 ILE A 74 8.398 6.017 7.479 1.00 0.00 C
|
| 566 |
+
ATOM 565 N PHE A 75 7.146 7.835 2.001 1.00 0.00 N
|
| 567 |
+
ATOM 566 CA PHE A 75 7.584 8.558 0.814 1.00 0.00 C
|
| 568 |
+
ATOM 567 C PHE A 75 7.857 10.021 1.143 1.00 0.00 C
|
| 569 |
+
ATOM 568 CB PHE A 75 6.534 8.457 -0.296 1.00 0.00 C
|
| 570 |
+
ATOM 569 O PHE A 75 7.144 10.627 1.945 1.00 0.00 O
|
| 571 |
+
ATOM 570 CG PHE A 75 6.266 7.048 -0.752 1.00 0.00 C
|
| 572 |
+
ATOM 571 CD1 PHE A 75 6.952 6.508 -1.833 1.00 0.00 C
|
| 573 |
+
ATOM 572 CD2 PHE A 75 5.326 6.262 -0.097 1.00 0.00 C
|
| 574 |
+
ATOM 573 CE1 PHE A 75 6.706 5.205 -2.255 1.00 0.00 C
|
| 575 |
+
ATOM 574 CE2 PHE A 75 5.075 4.958 -0.514 1.00 0.00 C
|
| 576 |
+
ATOM 575 CZ PHE A 75 5.766 4.431 -1.594 1.00 0.00 C
|
| 577 |
+
ATOM 576 N ASP A 76 8.880 10.496 0.502 1.00 0.00 N
|
| 578 |
+
ATOM 577 CA ASP A 76 9.109 11.937 0.544 1.00 0.00 C
|
| 579 |
+
ATOM 578 C ASP A 76 7.971 12.694 -0.139 1.00 0.00 C
|
| 580 |
+
ATOM 579 CB ASP A 76 10.444 12.288 -0.115 1.00 0.00 C
|
| 581 |
+
ATOM 580 O ASP A 76 7.622 12.399 -1.283 1.00 0.00 O
|
| 582 |
+
ATOM 581 CG ASP A 76 10.778 13.768 -0.025 1.00 0.00 C
|
| 583 |
+
ATOM 582 OD1 ASP A 76 10.439 14.528 -0.957 1.00 0.00 O
|
| 584 |
+
ATOM 583 OD2 ASP A 76 11.391 14.176 0.985 1.00 0.00 O
|
| 585 |
+
ATOM 584 N GLU A 77 7.473 13.614 0.587 1.00 0.00 N
|
| 586 |
+
ATOM 585 CA GLU A 77 6.285 14.273 0.053 1.00 0.00 C
|
| 587 |
+
ATOM 586 C GLU A 77 6.613 15.056 -1.215 1.00 0.00 C
|
| 588 |
+
ATOM 587 CB GLU A 77 5.670 15.204 1.102 1.00 0.00 C
|
| 589 |
+
ATOM 588 O GLU A 77 5.828 15.065 -2.166 1.00 0.00 O
|
| 590 |
+
ATOM 589 CG GLU A 77 4.368 15.855 0.657 1.00 0.00 C
|
| 591 |
+
ATOM 590 CD GLU A 77 3.803 16.826 1.680 1.00 0.00 C
|
| 592 |
+
ATOM 591 OE1 GLU A 77 4.059 16.648 2.893 1.00 0.00 O
|
| 593 |
+
ATOM 592 OE2 GLU A 77 3.098 17.774 1.267 1.00 0.00 O
|
| 594 |
+
ATOM 593 N LYS A 78 7.767 15.683 -1.232 1.00 0.00 N
|
| 595 |
+
ATOM 594 CA LYS A 78 8.128 16.567 -2.336 1.00 0.00 C
|
| 596 |
+
ATOM 595 C LYS A 78 8.538 15.768 -3.570 1.00 0.00 C
|
| 597 |
+
ATOM 596 CB LYS A 78 9.259 17.509 -1.921 1.00 0.00 C
|
| 598 |
+
ATOM 597 O LYS A 78 8.056 16.028 -4.673 1.00 0.00 O
|
| 599 |
+
ATOM 598 CG LYS A 78 9.596 18.568 -2.961 1.00 0.00 C
|
| 600 |
+
ATOM 599 CD LYS A 78 10.693 19.504 -2.471 1.00 0.00 C
|
| 601 |
+
ATOM 600 CE LYS A 78 11.097 20.505 -3.546 1.00 0.00 C
|
| 602 |
+
ATOM 601 NZ LYS A 78 12.191 21.407 -3.080 1.00 0.00 N
|
| 603 |
+
ATOM 602 N THR A 79 9.367 14.769 -3.469 1.00 0.00 N
|
| 604 |
+
ATOM 603 CA THR A 79 9.979 14.071 -4.593 1.00 0.00 C
|
| 605 |
+
ATOM 604 C THR A 79 9.202 12.801 -4.930 1.00 0.00 C
|
| 606 |
+
ATOM 605 CB THR A 79 11.447 13.712 -4.297 1.00 0.00 C
|
| 607 |
+
ATOM 606 O THR A 79 9.298 12.285 -6.046 1.00 0.00 O
|
| 608 |
+
ATOM 607 CG2 THR A 79 12.249 14.953 -3.915 1.00 0.00 C
|
| 609 |
+
ATOM 608 OG1 THR A 79 11.495 12.775 -3.215 1.00 0.00 O
|
| 610 |
+
ATOM 609 N GLY A 80 8.482 12.284 -3.976 1.00 0.00 N
|
| 611 |
+
ATOM 610 CA GLY A 80 7.782 11.024 -4.171 1.00 0.00 C
|
| 612 |
+
ATOM 611 C GLY A 80 8.679 9.812 -4.008 1.00 0.00 C
|
| 613 |
+
ATOM 612 O GLY A 80 8.253 8.681 -4.253 1.00 0.00 O
|
| 614 |
+
ATOM 613 N ALA A 81 9.936 10.074 -3.623 1.00 0.00 N
|
| 615 |
+
ATOM 614 CA ALA A 81 10.898 8.982 -3.494 1.00 0.00 C
|
| 616 |
+
ATOM 615 C ALA A 81 10.590 8.122 -2.272 1.00 0.00 C
|
| 617 |
+
ATOM 616 CB ALA A 81 12.319 9.533 -3.410 1.00 0.00 C
|
| 618 |
+
ATOM 617 O ALA A 81 10.291 8.645 -1.196 1.00 0.00 O
|
| 619 |
+
ATOM 618 N LEU A 82 10.633 6.856 -2.482 1.00 0.00 N
|
| 620 |
+
ATOM 619 CA LEU A 82 10.509 5.926 -1.365 1.00 0.00 C
|
| 621 |
+
ATOM 620 C LEU A 82 11.704 6.044 -0.425 1.00 0.00 C
|
| 622 |
+
ATOM 621 CB LEU A 82 10.387 4.488 -1.875 1.00 0.00 C
|
| 623 |
+
ATOM 622 O LEU A 82 12.849 5.861 -0.843 1.00 0.00 O
|
| 624 |
+
ATOM 623 CG LEU A 82 10.274 3.397 -0.809 1.00 0.00 C
|
| 625 |
+
ATOM 624 CD1 LEU A 82 8.986 3.569 -0.010 1.00 0.00 C
|
| 626 |
+
ATOM 625 CD2 LEU A 82 10.330 2.014 -1.449 1.00 0.00 C
|
| 627 |
+
ATOM 626 N GLN A 83 11.458 6.278 0.837 1.00 0.00 N
|
| 628 |
+
ATOM 627 CA GLN A 83 12.517 6.480 1.821 1.00 0.00 C
|
| 629 |
+
ATOM 628 C GLN A 83 12.677 5.253 2.715 1.00 0.00 C
|
| 630 |
+
ATOM 629 CB GLN A 83 12.230 7.716 2.674 1.00 0.00 C
|
| 631 |
+
ATOM 630 O GLN A 83 13.797 4.867 3.054 1.00 0.00 O
|
| 632 |
+
ATOM 631 CG GLN A 83 12.231 9.020 1.886 1.00 0.00 C
|
| 633 |
+
ATOM 632 CD GLN A 83 12.110 10.243 2.776 1.00 0.00 C
|
| 634 |
+
ATOM 633 NE2 GLN A 83 12.713 11.348 2.350 1.00 0.00 N
|
| 635 |
+
ATOM 634 OE1 GLN A 83 11.478 10.195 3.836 1.00 0.00 O
|
| 636 |
+
ATOM 635 N HIS A 84 11.550 4.751 3.091 1.00 0.00 N
|
| 637 |
+
ATOM 636 CA HIS A 84 11.540 3.584 3.965 1.00 0.00 C
|
| 638 |
+
ATOM 637 C HIS A 84 10.429 2.614 3.575 1.00 0.00 C
|
| 639 |
+
ATOM 638 CB HIS A 84 11.374 4.010 5.425 1.00 0.00 C
|
| 640 |
+
ATOM 639 O HIS A 84 9.368 3.033 3.109 1.00 0.00 O
|
| 641 |
+
ATOM 640 CG HIS A 84 12.389 5.012 5.877 1.00 0.00 C
|
| 642 |
+
ATOM 641 CD2 HIS A 84 12.290 6.346 6.087 1.00 0.00 C
|
| 643 |
+
ATOM 642 ND1 HIS A 84 13.694 4.673 6.162 1.00 0.00 N
|
| 644 |
+
ATOM 643 CE1 HIS A 84 14.354 5.757 6.532 1.00 0.00 C
|
| 645 |
+
ATOM 644 NE2 HIS A 84 13.525 6.786 6.494 1.00 0.00 N
|
| 646 |
+
ATOM 645 N HIS A 85 10.759 1.405 3.765 1.00 0.00 N
|
| 647 |
+
ATOM 646 CA HIS A 85 9.804 0.314 3.610 1.00 0.00 C
|
| 648 |
+
ATOM 647 C HIS A 85 9.956 -0.714 4.727 1.00 0.00 C
|
| 649 |
+
ATOM 648 CB HIS A 85 9.978 -0.361 2.248 1.00 0.00 C
|
| 650 |
+
ATOM 649 O HIS A 85 10.982 -1.393 4.815 1.00 0.00 O
|
| 651 |
+
ATOM 650 CG HIS A 85 9.036 -1.499 2.018 1.00 0.00 C
|
| 652 |
+
ATOM 651 CD2 HIS A 85 7.897 -1.854 2.658 1.00 0.00 C
|
| 653 |
+
ATOM 652 ND1 HIS A 85 9.225 -2.432 1.022 1.00 0.00 N
|
| 654 |
+
ATOM 653 CE1 HIS A 85 8.241 -3.314 1.060 1.00 0.00 C
|
| 655 |
+
ATOM 654 NE2 HIS A 85 7.422 -2.986 2.044 1.00 0.00 N
|
| 656 |
+
ATOM 655 N HIS A 86 8.891 -0.787 5.519 1.00 0.00 N
|
| 657 |
+
ATOM 656 CA HIS A 86 8.844 -1.765 6.600 1.00 0.00 C
|
| 658 |
+
ATOM 657 C HIS A 86 7.733 -2.785 6.372 1.00 0.00 C
|
| 659 |
+
ATOM 658 CB HIS A 86 8.645 -1.067 7.947 1.00 0.00 C
|
| 660 |
+
ATOM 659 O HIS A 86 6.550 -2.450 6.457 1.00 0.00 O
|
| 661 |
+
ATOM 660 CG HIS A 86 9.702 -0.056 8.259 1.00 0.00 C
|
| 662 |
+
ATOM 661 CD2 HIS A 86 11.051 -0.118 8.154 1.00 0.00 C
|
| 663 |
+
ATOM 662 ND1 HIS A 86 9.412 1.200 8.748 1.00 0.00 N
|
| 664 |
+
ATOM 663 CE1 HIS A 86 10.538 1.867 8.930 1.00 0.00 C
|
| 665 |
+
ATOM 664 NE2 HIS A 86 11.548 1.090 8.577 1.00 0.00 N
|
| 666 |
+
ATOM 665 N ALA A 87 8.166 -4.037 6.083 1.00 0.00 N
|
| 667 |
+
ATOM 666 CA ALA A 87 7.212 -5.114 5.834 1.00 0.00 C
|
| 668 |
+
ATOM 667 C ALA A 87 6.398 -5.427 7.087 1.00 0.00 C
|
| 669 |
+
ATOM 668 CB ALA A 87 7.937 -6.367 5.349 1.00 0.00 C
|
| 670 |
+
ATOM 669 O ALA A 87 6.868 -5.219 8.207 1.00 0.00 O
|
| 671 |
+
ATOM 670 N VAL A 88 5.227 -5.973 6.917 1.00 0.00 N
|
| 672 |
+
ATOM 671 CA VAL A 88 4.296 -6.240 8.009 1.00 0.00 C
|
| 673 |
+
ATOM 672 C VAL A 88 4.970 -7.124 9.057 1.00 0.00 C
|
| 674 |
+
ATOM 673 CB VAL A 88 3.001 -6.911 7.499 1.00 0.00 C
|
| 675 |
+
ATOM 674 O VAL A 88 4.849 -6.874 10.259 1.00 0.00 O
|
| 676 |
+
ATOM 675 CG1 VAL A 88 2.169 -7.436 8.667 1.00 0.00 C
|
| 677 |
+
ATOM 676 CG2 VAL A 88 2.187 -5.929 6.659 1.00 0.00 C
|
| 678 |
+
ATOM 677 N HIS A 89 5.718 -8.101 8.678 1.00 0.00 N
|
| 679 |
+
ATOM 678 CA HIS A 89 6.311 -9.054 9.609 1.00 0.00 C
|
| 680 |
+
ATOM 679 C HIS A 89 7.500 -8.441 10.341 1.00 0.00 C
|
| 681 |
+
ATOM 680 CB HIS A 89 6.746 -10.323 8.871 1.00 0.00 C
|
| 682 |
+
ATOM 681 O HIS A 89 8.003 -9.018 11.308 1.00 0.00 O
|
| 683 |
+
ATOM 682 CG HIS A 89 7.818 -10.089 7.856 1.00 0.00 C
|
| 684 |
+
ATOM 683 CD2 HIS A 89 9.164 -10.204 7.942 1.00 0.00 C
|
| 685 |
+
ATOM 684 ND1 HIS A 89 7.546 -9.681 6.567 1.00 0.00 N
|
| 686 |
+
ATOM 685 CE1 HIS A 89 8.683 -9.556 5.903 1.00 0.00 C
|
| 687 |
+
ATOM 686 NE2 HIS A 89 9.679 -9.867 6.715 1.00 0.00 N
|
| 688 |
+
ATOM 687 N GLU A 90 7.897 -7.238 9.897 1.00 0.00 N
|
| 689 |
+
ATOM 688 CA GLU A 90 9.000 -6.551 10.560 1.00 0.00 C
|
| 690 |
+
ATOM 689 C GLU A 90 8.488 -5.595 11.634 1.00 0.00 C
|
| 691 |
+
ATOM 690 CB GLU A 90 9.851 -5.791 9.540 1.00 0.00 C
|
| 692 |
+
ATOM 691 O GLU A 90 9.258 -5.127 12.474 1.00 0.00 O
|
| 693 |
+
ATOM 692 CG GLU A 90 10.542 -6.688 8.524 1.00 0.00 C
|
| 694 |
+
ATOM 693 CD GLU A 90 11.356 -5.917 7.498 1.00 0.00 C
|
| 695 |
+
ATOM 694 OE1 GLU A 90 10.914 -4.828 7.066 1.00 0.00 O
|
| 696 |
+
ATOM 695 OE2 GLU A 90 12.445 -6.406 7.122 1.00 0.00 O
|
| 697 |
+
ATOM 696 N ILE A 91 7.274 -5.265 11.587 1.00 0.00 N
|
| 698 |
+
ATOM 697 CA ILE A 91 6.693 -4.336 12.550 1.00 0.00 C
|
| 699 |
+
ATOM 698 C ILE A 91 6.247 -5.097 13.796 1.00 0.00 C
|
| 700 |
+
ATOM 699 CB ILE A 91 5.504 -3.561 11.940 1.00 0.00 C
|
| 701 |
+
ATOM 700 O ILE A 91 5.448 -6.032 13.707 1.00 0.00 O
|
| 702 |
+
ATOM 701 CG1 ILE A 91 5.946 -2.812 10.678 1.00 0.00 C
|
| 703 |
+
ATOM 702 CG2 ILE A 91 4.904 -2.596 12.968 1.00 0.00 C
|
| 704 |
+
ATOM 703 CD1 ILE A 91 4.793 -2.351 9.797 1.00 0.00 C
|
| 705 |
+
ATOM 704 N SER A 92 6.701 -4.675 14.992 1.00 0.00 N
|
| 706 |
+
ATOM 705 CA SER A 92 6.493 -5.500 16.179 1.00 0.00 C
|
| 707 |
+
ATOM 706 C SER A 92 5.625 -4.781 17.206 1.00 0.00 C
|
| 708 |
+
ATOM 707 CB SER A 92 7.833 -5.882 16.808 1.00 0.00 C
|
| 709 |
+
ATOM 708 O SER A 92 5.066 -5.413 18.104 1.00 0.00 O
|
| 710 |
+
ATOM 709 OG SER A 92 8.603 -4.727 17.091 1.00 0.00 O
|
| 711 |
+
ATOM 710 N TYR A 93 5.565 -3.461 17.056 1.00 0.00 N
|
| 712 |
+
ATOM 711 CA TYR A 93 4.871 -2.708 18.094 1.00 0.00 C
|
| 713 |
+
ATOM 712 C TYR A 93 4.417 -1.351 17.571 1.00 0.00 C
|
| 714 |
+
ATOM 713 CB TYR A 93 5.772 -2.521 19.318 1.00 0.00 C
|
| 715 |
+
ATOM 714 O TYR A 93 5.124 -0.711 16.788 1.00 0.00 O
|
| 716 |
+
ATOM 715 CG TYR A 93 5.029 -2.088 20.558 1.00 0.00 C
|
| 717 |
+
ATOM 716 CD1 TYR A 93 4.107 -2.932 21.171 1.00 0.00 C
|
| 718 |
+
ATOM 717 CD2 TYR A 93 5.248 -0.834 21.119 1.00 0.00 C
|
| 719 |
+
ATOM 718 CE1 TYR A 93 3.418 -2.537 22.314 1.00 0.00 C
|
| 720 |
+
ATOM 719 CE2 TYR A 93 4.566 -0.428 22.261 1.00 0.00 C
|
| 721 |
+
ATOM 720 OH TYR A 93 2.976 -0.889 23.982 1.00 0.00 O
|
| 722 |
+
ATOM 721 CZ TYR A 93 3.655 -1.285 22.850 1.00 0.00 C
|
| 723 |
+
ATOM 722 N ILE A 94 3.299 -0.956 17.939 1.00 0.00 N
|
| 724 |
+
ATOM 723 CA ILE A 94 2.743 0.364 17.660 1.00 0.00 C
|
| 725 |
+
ATOM 724 C ILE A 94 2.478 1.099 18.972 1.00 0.00 C
|
| 726 |
+
ATOM 725 CB ILE A 94 1.446 0.267 16.828 1.00 0.00 C
|
| 727 |
+
ATOM 726 O ILE A 94 1.823 0.563 19.869 1.00 0.00 O
|
| 728 |
+
ATOM 727 CG1 ILE A 94 1.713 -0.457 15.504 1.00 0.00 C
|
| 729 |
+
ATOM 728 CG2 ILE A 94 0.856 1.660 16.582 1.00 0.00 C
|
| 730 |
+
ATOM 729 CD1 ILE A 94 0.456 -0.956 14.806 1.00 0.00 C
|
| 731 |
+
ATOM 730 N ALA A 95 3.000 2.327 19.012 1.00 0.00 N
|
| 732 |
+
ATOM 731 CA ALA A 95 2.893 3.095 20.251 1.00 0.00 C
|
| 733 |
+
ATOM 732 C ALA A 95 2.287 4.471 19.992 1.00 0.00 C
|
| 734 |
+
ATOM 733 CB ALA A 95 4.263 3.234 20.910 1.00 0.00 C
|
| 735 |
+
ATOM 734 O ALA A 95 2.804 5.241 19.180 1.00 0.00 O
|
| 736 |
+
ATOM 735 N LYS A 96 1.237 4.716 20.696 1.00 0.00 N
|
| 737 |
+
ATOM 736 CA LYS A 96 0.662 6.058 20.687 1.00 0.00 C
|
| 738 |
+
ATOM 737 C LYS A 96 1.449 7.000 21.593 1.00 0.00 C
|
| 739 |
+
ATOM 738 CB LYS A 96 -0.804 6.017 21.121 1.00 0.00 C
|
| 740 |
+
ATOM 739 O LYS A 96 1.890 6.605 22.675 1.00 0.00 O
|
| 741 |
+
ATOM 740 CG LYS A 96 -1.524 7.351 20.996 1.00 0.00 C
|
| 742 |
+
ATOM 741 CD LYS A 96 -2.998 7.227 21.360 1.00 0.00 C
|
| 743 |
+
ATOM 742 CE LYS A 96 -3.710 8.572 21.283 1.00 0.00 C
|
| 744 |
+
ATOM 743 NZ LYS A 96 -5.161 8.450 21.611 1.00 0.00 N
|
| 745 |
+
ATOM 744 N ASP A 97 1.580 8.191 21.047 1.00 0.00 N
|
| 746 |
+
ATOM 745 CA ASP A 97 2.214 9.188 21.904 1.00 0.00 C
|
| 747 |
+
ATOM 746 C ASP A 97 1.229 9.728 22.939 1.00 0.00 C
|
| 748 |
+
ATOM 747 CB ASP A 97 2.778 10.337 21.065 1.00 0.00 C
|
| 749 |
+
ATOM 748 O ASP A 97 0.164 10.236 22.584 1.00 0.00 O
|
| 750 |
+
ATOM 749 CG ASP A 97 3.651 11.285 21.869 1.00 0.00 C
|
| 751 |
+
ATOM 750 OD1 ASP A 97 3.685 11.175 23.113 1.00 0.00 O
|
| 752 |
+
ATOM 751 OD2 ASP A 97 4.308 12.151 21.252 1.00 0.00 O
|
| 753 |
+
ATOM 752 N ILE A 98 1.536 9.611 24.170 1.00 0.00 N
|
| 754 |
+
ATOM 753 CA ILE A 98 0.603 9.982 25.228 1.00 0.00 C
|
| 755 |
+
ATOM 754 C ILE A 98 0.615 11.498 25.418 1.00 0.00 C
|
| 756 |
+
ATOM 755 CB ILE A 98 0.944 9.273 26.558 1.00 0.00 C
|
| 757 |
+
ATOM 756 O ILE A 98 -0.296 12.060 26.031 1.00 0.00 O
|
| 758 |
+
ATOM 757 CG1 ILE A 98 2.372 9.620 26.997 1.00 0.00 C
|
| 759 |
+
ATOM 758 CG2 ILE A 98 0.767 7.758 26.422 1.00 0.00 C
|
| 760 |
+
ATOM 759 CD1 ILE A 98 2.694 9.214 28.429 1.00 0.00 C
|
| 761 |
+
ATOM 760 N THR A 99 1.609 12.262 24.892 1.00 0.00 N
|
| 762 |
+
ATOM 761 CA THR A 99 1.713 13.701 25.105 1.00 0.00 C
|
| 763 |
+
ATOM 762 C THR A 99 1.234 14.465 23.874 1.00 0.00 C
|
| 764 |
+
ATOM 763 CB THR A 99 3.159 14.115 25.438 1.00 0.00 C
|
| 765 |
+
ATOM 764 O THR A 99 1.064 15.686 23.922 1.00 0.00 O
|
| 766 |
+
ATOM 765 CG2 THR A 99 3.698 13.320 26.623 1.00 0.00 C
|
| 767 |
+
ATOM 766 OG1 THR A 99 3.992 13.876 24.298 1.00 0.00 O
|
| 768 |
+
ATOM 767 N ASP A 100 1.082 13.798 22.817 1.00 0.00 N
|
| 769 |
+
ATOM 768 CA ASP A 100 0.661 14.406 21.558 1.00 0.00 C
|
| 770 |
+
ATOM 769 C ASP A 100 -0.300 13.492 20.801 1.00 0.00 C
|
| 771 |
+
ATOM 770 CB ASP A 100 1.875 14.731 20.686 1.00 0.00 C
|
| 772 |
+
ATOM 771 O ASP A 100 0.101 12.440 20.299 1.00 0.00 O
|
| 773 |
+
ATOM 772 CG ASP A 100 1.515 15.517 19.437 1.00 0.00 C
|
| 774 |
+
ATOM 773 OD1 ASP A 100 0.311 15.665 19.135 1.00 0.00 O
|
| 775 |
+
ATOM 774 OD2 ASP A 100 2.444 15.991 18.748 1.00 0.00 O
|
| 776 |
+
ATOM 775 N HIS A 101 -1.602 13.860 20.642 1.00 0.00 N
|
| 777 |
+
ATOM 776 CA HIS A 101 -2.615 13.017 20.020 1.00 0.00 C
|
| 778 |
+
ATOM 777 C HIS A 101 -2.382 12.892 18.518 1.00 0.00 C
|
| 779 |
+
ATOM 778 CB HIS A 101 -4.014 13.575 20.288 1.00 0.00 C
|
| 780 |
+
ATOM 779 O HIS A 101 -2.989 12.044 17.860 1.00 0.00 O
|
| 781 |
+
ATOM 780 CG HIS A 101 -4.238 14.937 19.712 1.00 0.00 C
|
| 782 |
+
ATOM 781 CD2 HIS A 101 -4.897 15.333 18.598 1.00 0.00 C
|
| 783 |
+
ATOM 782 ND1 HIS A 101 -3.749 16.083 20.299 1.00 0.00 N
|
| 784 |
+
ATOM 783 CE1 HIS A 101 -4.099 17.130 19.569 1.00 0.00 C
|
| 785 |
+
ATOM 784 NE2 HIS A 101 -4.796 16.701 18.531 1.00 0.00 N
|
| 786 |
+
ATOM 785 N ARG A 102 -1.514 13.705 17.964 1.00 0.00 N
|
| 787 |
+
ATOM 786 CA ARG A 102 -1.223 13.644 16.535 1.00 0.00 C
|
| 788 |
+
ATOM 787 C ARG A 102 0.025 12.809 16.266 1.00 0.00 C
|
| 789 |
+
ATOM 788 CB ARG A 102 -1.045 15.051 15.961 1.00 0.00 C
|
| 790 |
+
ATOM 789 O ARG A 102 0.483 12.717 15.126 1.00 0.00 O
|
| 791 |
+
ATOM 790 CG ARG A 102 -2.307 15.898 16.008 1.00 0.00 C
|
| 792 |
+
ATOM 791 CD ARG A 102 -2.062 17.306 15.481 1.00 0.00 C
|
| 793 |
+
ATOM 792 NE ARG A 102 -1.654 17.293 14.080 1.00 0.00 N
|
| 794 |
+
ATOM 793 NH1 ARG A 102 -0.895 19.475 14.067 1.00 0.00 N
|
| 795 |
+
ATOM 794 NH2 ARG A 102 -0.778 18.205 12.162 1.00 0.00 N
|
| 796 |
+
ATOM 795 CZ ARG A 102 -1.110 18.324 13.439 1.00 0.00 C
|
| 797 |
+
ATOM 796 N ALA A 103 0.604 12.287 17.283 1.00 0.00 N
|
| 798 |
+
ATOM 797 CA ALA A 103 1.859 11.563 17.102 1.00 0.00 C
|
| 799 |
+
ATOM 798 C ALA A 103 1.725 10.110 17.553 1.00 0.00 C
|
| 800 |
+
ATOM 799 CB ALA A 103 2.986 12.251 17.869 1.00 0.00 C
|
| 801 |
+
ATOM 800 O ALA A 103 0.937 9.803 18.451 1.00 0.00 O
|
| 802 |
+
ATOM 801 N PHE A 104 2.406 9.306 16.900 1.00 0.00 N
|
| 803 |
+
ATOM 802 CA PHE A 104 2.568 7.897 17.236 1.00 0.00 C
|
| 804 |
+
ATOM 803 C PHE A 104 3.891 7.362 16.699 1.00 0.00 C
|
| 805 |
+
ATOM 804 CB PHE A 104 1.404 7.073 16.679 1.00 0.00 C
|
| 806 |
+
ATOM 805 O PHE A 104 4.612 8.070 15.992 1.00 0.00 O
|
| 807 |
+
ATOM 806 CG PHE A 104 1.524 6.765 15.211 1.00 0.00 C
|
| 808 |
+
ATOM 807 CD1 PHE A 104 1.281 7.747 14.259 1.00 0.00 C
|
| 809 |
+
ATOM 808 CD2 PHE A 104 1.881 5.492 14.784 1.00 0.00 C
|
| 810 |
+
ATOM 809 CE1 PHE A 104 1.393 7.464 12.899 1.00 0.00 C
|
| 811 |
+
ATOM 810 CE2 PHE A 104 1.994 5.203 13.427 1.00 0.00 C
|
| 812 |
+
ATOM 811 CZ PHE A 104 1.749 6.190 12.486 1.00 0.00 C
|
| 813 |
+
ATOM 812 N GLY A 105 4.263 6.198 17.048 1.00 0.00 N
|
| 814 |
+
ATOM 813 CA GLY A 105 5.434 5.506 16.534 1.00 0.00 C
|
| 815 |
+
ATOM 814 C GLY A 105 5.254 4.002 16.463 1.00 0.00 C
|
| 816 |
+
ATOM 815 O GLY A 105 4.267 3.463 16.969 1.00 0.00 O
|
| 817 |
+
ATOM 816 N TYR A 106 6.154 3.364 15.806 1.00 0.00 N
|
| 818 |
+
ATOM 817 CA TYR A 106 6.156 1.908 15.725 1.00 0.00 C
|
| 819 |
+
ATOM 818 C TYR A 106 7.580 1.364 15.727 1.00 0.00 C
|
| 820 |
+
ATOM 819 CB TYR A 106 5.418 1.437 14.468 1.00 0.00 C
|
| 821 |
+
ATOM 820 O TYR A 106 8.519 2.065 15.340 1.00 0.00 O
|
| 822 |
+
ATOM 821 CG TYR A 106 6.035 1.931 13.182 1.00 0.00 C
|
| 823 |
+
ATOM 822 CD1 TYR A 106 5.716 3.187 12.670 1.00 0.00 C
|
| 824 |
+
ATOM 823 CD2 TYR A 106 6.938 1.143 12.476 1.00 0.00 C
|
| 825 |
+
ATOM 824 CE1 TYR A 106 6.280 3.644 11.484 1.00 0.00 C
|
| 826 |
+
ATOM 825 CE2 TYR A 106 7.508 1.590 11.290 1.00 0.00 C
|
| 827 |
+
ATOM 826 OH TYR A 106 7.736 3.289 9.628 1.00 0.00 O
|
| 828 |
+
ATOM 827 CZ TYR A 106 7.174 2.841 10.803 1.00 0.00 C
|
| 829 |
+
ATOM 828 N VAL A 107 7.732 0.177 16.215 1.00 0.00 N
|
| 830 |
+
ATOM 829 CA VAL A 107 9.020 -0.508 16.231 1.00 0.00 C
|
| 831 |
+
ATOM 830 C VAL A 107 9.099 -1.488 15.064 1.00 0.00 C
|
| 832 |
+
ATOM 831 CB VAL A 107 9.251 -1.251 17.567 1.00 0.00 C
|
| 833 |
+
ATOM 832 O VAL A 107 8.181 -2.283 14.850 1.00 0.00 O
|
| 834 |
+
ATOM 833 CG1 VAL A 107 10.605 -1.958 17.564 1.00 0.00 C
|
| 835 |
+
ATOM 834 CG2 VAL A 107 9.155 -0.277 18.741 1.00 0.00 C
|
| 836 |
+
ATOM 835 N CYS A 108 10.157 -1.279 14.313 1.00 0.00 N
|
| 837 |
+
ATOM 836 CA CYS A 108 10.417 -2.174 13.191 1.00 0.00 C
|
| 838 |
+
ATOM 837 C CYS A 108 11.845 -2.704 13.236 1.00 0.00 C
|
| 839 |
+
ATOM 838 CB CYS A 108 10.172 -1.455 11.864 1.00 0.00 C
|
| 840 |
+
ATOM 839 O CYS A 108 12.669 -2.215 14.011 1.00 0.00 O
|
| 841 |
+
ATOM 840 SG CYS A 108 11.301 -0.080 11.561 1.00 0.00 S
|
| 842 |
+
ATOM 841 N GLY A 109 12.120 -3.775 12.449 1.00 0.00 N
|
| 843 |
+
ATOM 842 CA GLY A 109 13.458 -4.335 12.340 1.00 0.00 C
|
| 844 |
+
ATOM 843 C GLY A 109 13.516 -5.812 12.678 1.00 0.00 C
|
| 845 |
+
ATOM 844 O GLY A 109 12.523 -6.392 13.123 1.00 0.00 O
|
| 846 |
+
ATOM 845 N LYS A 110 14.684 -6.304 12.278 1.00 0.00 N
|
| 847 |
+
ATOM 846 CA LYS A 110 14.972 -7.708 12.560 1.00 0.00 C
|
| 848 |
+
ATOM 847 C LYS A 110 15.581 -7.875 13.949 1.00 0.00 C
|
| 849 |
+
ATOM 848 CB LYS A 110 15.914 -8.285 11.502 1.00 0.00 C
|
| 850 |
+
ATOM 849 O LYS A 110 16.064 -6.907 14.542 1.00 0.00 O
|
| 851 |
+
ATOM 850 CG LYS A 110 15.321 -8.324 10.102 1.00 0.00 C
|
| 852 |
+
ATOM 851 CD LYS A 110 16.295 -8.929 9.098 1.00 0.00 C
|
| 853 |
+
ATOM 852 CE LYS A 110 15.707 -8.958 7.694 1.00 0.00 C
|
| 854 |
+
ATOM 853 NZ LYS A 110 16.679 -9.501 6.698 1.00 0.00 N
|
| 855 |
+
ATOM 854 N GLU A 111 15.492 -9.074 14.412 1.00 0.00 N
|
| 856 |
+
ATOM 855 CA GLU A 111 16.046 -9.389 15.726 1.00 0.00 C
|
| 857 |
+
ATOM 856 C GLU A 111 17.453 -8.821 15.883 1.00 0.00 C
|
| 858 |
+
ATOM 857 CB GLU A 111 16.061 -10.903 15.953 1.00 0.00 C
|
| 859 |
+
ATOM 858 O GLU A 111 18.307 -9.012 15.014 1.00 0.00 O
|
| 860 |
+
ATOM 859 CG GLU A 111 16.231 -11.304 17.411 1.00 0.00 C
|
| 861 |
+
ATOM 860 CD GLU A 111 16.081 -12.799 17.644 1.00 0.00 C
|
| 862 |
+
ATOM 861 OE1 GLU A 111 15.717 -13.527 16.693 1.00 0.00 O
|
| 863 |
+
ATOM 862 OE2 GLU A 111 16.330 -13.245 18.787 1.00 0.00 O
|
| 864 |
+
ATOM 863 N GLY A 112 17.568 -7.994 16.871 1.00 0.00 N
|
| 865 |
+
ATOM 864 CA GLY A 112 18.847 -7.390 17.206 1.00 0.00 C
|
| 866 |
+
ATOM 865 C GLY A 112 19.025 -6.005 16.614 1.00 0.00 C
|
| 867 |
+
ATOM 866 O GLY A 112 19.981 -5.300 16.947 1.00 0.00 O
|
| 868 |
+
ATOM 867 N ASN A 113 18.181 -5.681 15.751 1.00 0.00 N
|
| 869 |
+
ATOM 868 CA ASN A 113 18.297 -4.371 15.116 1.00 0.00 C
|
| 870 |
+
ATOM 869 C ASN A 113 16.954 -3.649 15.072 1.00 0.00 C
|
| 871 |
+
ATOM 870 CB ASN A 113 18.874 -4.509 13.705 1.00 0.00 C
|
| 872 |
+
ATOM 871 O ASN A 113 16.445 -3.340 13.993 1.00 0.00 O
|
| 873 |
+
ATOM 872 CG ASN A 113 19.341 -3.184 13.135 1.00 0.00 C
|
| 874 |
+
ATOM 873 ND2 ASN A 113 19.460 -3.116 11.814 1.00 0.00 N
|
| 875 |
+
ATOM 874 OD1 ASN A 113 19.597 -2.230 13.875 1.00 0.00 O
|
| 876 |
+
ATOM 875 N HIS A 114 16.474 -3.332 16.261 1.00 0.00 N
|
| 877 |
+
ATOM 876 CA HIS A 114 15.162 -2.700 16.349 1.00 0.00 C
|
| 878 |
+
ATOM 877 C HIS A 114 15.273 -1.183 16.238 1.00 0.00 C
|
| 879 |
+
ATOM 878 CB HIS A 114 14.470 -3.082 17.658 1.00 0.00 C
|
| 880 |
+
ATOM 879 O HIS A 114 16.191 -0.581 16.800 1.00 0.00 O
|
| 881 |
+
ATOM 880 CG HIS A 114 14.375 -4.558 17.877 1.00 0.00 C
|
| 882 |
+
ATOM 881 CD2 HIS A 114 14.963 -5.360 18.797 1.00 0.00 C
|
| 883 |
+
ATOM 882 ND1 HIS A 114 13.598 -5.379 17.090 1.00 0.00 N
|
| 884 |
+
ATOM 883 CE1 HIS A 114 13.712 -6.626 17.517 1.00 0.00 C
|
| 885 |
+
ATOM 884 NE2 HIS A 114 14.534 -6.641 18.552 1.00 0.00 N
|
| 886 |
+
ATOM 885 N ARG A 115 14.367 -0.624 15.520 1.00 0.00 N
|
| 887 |
+
ATOM 886 CA ARG A 115 14.291 0.821 15.329 1.00 0.00 C
|
| 888 |
+
ATOM 887 C ARG A 115 12.890 1.341 15.629 1.00 0.00 C
|
| 889 |
+
ATOM 888 CB ARG A 115 14.695 1.196 13.900 1.00 0.00 C
|
| 890 |
+
ATOM 889 O ARG A 115 11.897 0.728 15.230 1.00 0.00 O
|
| 891 |
+
ATOM 890 CG ARG A 115 16.135 0.850 13.556 1.00 0.00 C
|
| 892 |
+
ATOM 891 CD ARG A 115 16.495 1.279 12.140 1.00 0.00 C
|
| 893 |
+
ATOM 892 NE ARG A 115 17.603 0.494 11.604 1.00 0.00 N
|
| 894 |
+
ATOM 893 NH1 ARG A 115 17.554 1.471 9.511 1.00 0.00 N
|
| 895 |
+
ATOM 894 NH2 ARG A 115 19.093 -0.161 9.985 1.00 0.00 N
|
| 896 |
+
ATOM 895 CZ ARG A 115 18.080 0.603 10.368 1.00 0.00 C
|
| 897 |
+
ATOM 896 N PHE A 116 12.853 2.423 16.314 1.00 0.00 N
|
| 898 |
+
ATOM 897 CA PHE A 116 11.609 3.138 16.574 1.00 0.00 C
|
| 899 |
+
ATOM 898 C PHE A 116 11.421 4.276 15.578 1.00 0.00 C
|
| 900 |
+
ATOM 899 CB PHE A 116 11.591 3.685 18.005 1.00 0.00 C
|
| 901 |
+
ATOM 900 O PHE A 116 12.292 5.137 15.438 1.00 0.00 O
|
| 902 |
+
ATOM 901 CG PHE A 116 10.338 4.445 18.348 1.00 0.00 C
|
| 903 |
+
ATOM 902 CD1 PHE A 116 9.138 3.777 18.558 1.00 0.00 C
|
| 904 |
+
ATOM 903 CD2 PHE A 116 10.361 5.830 18.461 1.00 0.00 C
|
| 905 |
+
ATOM 904 CE1 PHE A 116 7.977 4.479 18.875 1.00 0.00 C
|
| 906 |
+
ATOM 905 CE2 PHE A 116 9.206 6.537 18.779 1.00 0.00 C
|
| 907 |
+
ATOM 906 CZ PHE A 116 8.014 5.860 18.984 1.00 0.00 C
|
| 908 |
+
ATOM 907 N VAL A 117 10.376 4.214 14.808 1.00 0.00 N
|
| 909 |
+
ATOM 908 CA VAL A 117 10.027 5.247 13.839 1.00 0.00 C
|
| 910 |
+
ATOM 909 C VAL A 117 8.930 6.143 14.411 1.00 0.00 C
|
| 911 |
+
ATOM 910 CB VAL A 117 9.569 4.635 12.496 1.00 0.00 C
|
| 912 |
+
ATOM 911 O VAL A 117 7.828 5.674 14.706 1.00 0.00 O
|
| 913 |
+
ATOM 912 CG1 VAL A 117 9.302 5.730 11.467 1.00 0.00 C
|
| 914 |
+
ATOM 913 CG2 VAL A 117 10.616 3.651 11.975 1.00 0.00 C
|
| 915 |
+
ATOM 914 N ALA A 118 9.222 7.437 14.606 1.00 0.00 N
|
| 916 |
+
ATOM 915 CA ALA A 118 8.286 8.402 15.179 1.00 0.00 C
|
| 917 |
+
ATOM 916 C ALA A 118 7.652 9.264 14.092 1.00 0.00 C
|
| 918 |
+
ATOM 917 CB ALA A 118 8.992 9.282 16.208 1.00 0.00 C
|
| 919 |
+
ATOM 918 O ALA A 118 8.355 9.826 13.248 1.00 0.00 O
|
| 920 |
+
ATOM 919 N ILE A 119 6.325 9.358 14.149 1.00 0.00 N
|
| 921 |
+
ATOM 920 CA ILE A 119 5.562 10.022 13.098 1.00 0.00 C
|
| 922 |
+
ATOM 921 C ILE A 119 4.591 11.024 13.720 1.00 0.00 C
|
| 923 |
+
ATOM 922 CB ILE A 119 4.795 9.002 12.227 1.00 0.00 C
|
| 924 |
+
ATOM 923 O ILE A 119 3.952 10.730 14.733 1.00 0.00 O
|
| 925 |
+
ATOM 924 CG1 ILE A 119 5.760 7.964 11.645 1.00 0.00 C
|
| 926 |
+
ATOM 925 CG2 ILE A 119 4.023 9.716 11.113 1.00 0.00 C
|
| 927 |
+
ATOM 926 CD1 ILE A 119 6.756 8.535 10.645 1.00 0.00 C
|
| 928 |
+
ATOM 927 N LYS A 120 4.488 12.135 13.099 1.00 0.00 N
|
| 929 |
+
ATOM 928 CA LYS A 120 3.442 13.097 13.436 1.00 0.00 C
|
| 930 |
+
ATOM 929 C LYS A 120 2.454 13.260 12.285 1.00 0.00 C
|
| 931 |
+
ATOM 930 CB LYS A 120 4.055 14.450 13.797 1.00 0.00 C
|
| 932 |
+
ATOM 931 O LYS A 120 2.841 13.630 11.175 1.00 0.00 O
|
| 933 |
+
ATOM 932 CG LYS A 120 3.048 15.469 14.309 1.00 0.00 C
|
| 934 |
+
ATOM 933 CD LYS A 120 3.739 16.676 14.930 1.00 0.00 C
|
| 935 |
+
ATOM 934 CE LYS A 120 2.734 17.657 15.518 1.00 0.00 C
|
| 936 |
+
ATOM 935 NZ LYS A 120 3.409 18.776 16.241 1.00 0.00 N
|
| 937 |
+
ATOM 936 N THR A 121 1.245 13.020 12.530 1.00 0.00 N
|
| 938 |
+
ATOM 937 CA THR A 121 0.229 13.103 11.485 1.00 0.00 C
|
| 939 |
+
ATOM 938 C THR A 121 -0.367 14.506 11.419 1.00 0.00 C
|
| 940 |
+
ATOM 939 CB THR A 121 -0.894 12.075 11.717 1.00 0.00 C
|
| 941 |
+
ATOM 940 O THR A 121 -0.252 15.280 12.372 1.00 0.00 O
|
| 942 |
+
ATOM 941 CG2 THR A 121 -0.353 10.650 11.674 1.00 0.00 C
|
| 943 |
+
ATOM 942 OG1 THR A 121 -1.491 12.310 12.998 1.00 0.00 O
|
| 944 |
+
ATOM 943 N ALA A 122 -0.909 14.838 10.246 1.00 0.00 N
|
| 945 |
+
ATOM 944 CA ALA A 122 -1.517 16.150 10.041 1.00 0.00 C
|
| 946 |
+
ATOM 945 C ALA A 122 -2.726 16.342 10.952 1.00 0.00 C
|
| 947 |
+
ATOM 946 CB ALA A 122 -1.921 16.327 8.580 1.00 0.00 C
|
| 948 |
+
ATOM 947 O ALA A 122 -2.992 17.454 11.413 1.00 0.00 O
|
| 949 |
+
ATOM 948 N GLN A 123 -3.411 15.329 11.197 1.00 0.00 N
|
| 950 |
+
ATOM 949 CA GLN A 123 -4.567 15.281 12.088 1.00 0.00 C
|
| 951 |
+
ATOM 950 C GLN A 123 -4.346 14.281 13.219 1.00 0.00 C
|
| 952 |
+
ATOM 951 CB GLN A 123 -5.832 14.922 11.309 1.00 0.00 C
|
| 953 |
+
ATOM 952 O GLN A 123 -3.207 13.932 13.535 1.00 0.00 O
|
| 954 |
+
ATOM 953 CG GLN A 123 -6.152 15.890 10.178 1.00 0.00 C
|
| 955 |
+
ATOM 954 CD GLN A 123 -7.425 15.525 9.436 1.00 0.00 C
|
| 956 |
+
ATOM 955 NE2 GLN A 123 -7.758 16.303 8.412 1.00 0.00 N
|
| 957 |
+
ATOM 956 OE1 GLN A 123 -8.103 14.551 9.780 1.00 0.00 O
|
| 958 |
+
ATOM 957 N ALA A 124 -5.470 13.763 13.811 1.00 0.00 N
|
| 959 |
+
ATOM 958 CA ALA A 124 -5.359 12.785 14.891 1.00 0.00 C
|
| 960 |
+
ATOM 959 C ALA A 124 -4.678 11.509 14.407 1.00 0.00 C
|
| 961 |
+
ATOM 960 CB ALA A 124 -6.738 12.466 15.463 1.00 0.00 C
|
| 962 |
+
ATOM 961 O ALA A 124 -4.907 11.064 13.280 1.00 0.00 O
|
| 963 |
+
ATOM 962 N ALA A 125 -3.748 11.043 15.251 1.00 0.00 N
|
| 964 |
+
ATOM 963 CA ALA A 125 -3.010 9.825 14.923 1.00 0.00 C
|
| 965 |
+
ATOM 964 C ALA A 125 -3.911 8.597 15.014 1.00 0.00 C
|
| 966 |
+
ATOM 965 CB ALA A 125 -1.805 9.668 15.847 1.00 0.00 C
|
| 967 |
+
ATOM 966 O ALA A 125 -3.558 7.523 14.520 1.00 0.00 O
|
| 968 |
+
ATOM 967 N GLU A 126 -5.062 8.637 15.621 1.00 0.00 N
|
| 969 |
+
ATOM 968 CA GLU A 126 -5.930 7.508 15.943 1.00 0.00 C
|
| 970 |
+
ATOM 969 C GLU A 126 -6.373 6.776 14.679 1.00 0.00 C
|
| 971 |
+
ATOM 970 CB GLU A 126 -7.153 7.978 16.735 1.00 0.00 C
|
| 972 |
+
ATOM 971 O GLU A 126 -6.348 5.544 14.628 1.00 0.00 O
|
| 973 |
+
ATOM 972 CG GLU A 126 -8.007 6.842 17.278 1.00 0.00 C
|
| 974 |
+
ATOM 973 CD GLU A 126 -7.301 6.015 18.339 1.00 0.00 C
|
| 975 |
+
ATOM 974 OE1 GLU A 126 -6.306 6.500 18.925 1.00 0.00 O
|
| 976 |
+
ATOM 975 OE2 GLU A 126 -7.744 4.871 18.587 1.00 0.00 O
|
| 977 |
+
ATOM 976 N PRO A 127 -6.760 7.435 13.646 1.00 0.00 N
|
| 978 |
+
ATOM 977 CA PRO A 127 -7.170 6.706 12.444 1.00 0.00 C
|
| 979 |
+
ATOM 978 C PRO A 127 -6.033 5.894 11.829 1.00 0.00 C
|
| 980 |
+
ATOM 979 CB PRO A 127 -7.623 7.819 11.495 1.00 0.00 C
|
| 981 |
+
ATOM 980 O PRO A 127 -6.265 4.805 11.298 1.00 0.00 O
|
| 982 |
+
ATOM 981 CG PRO A 127 -8.092 8.919 12.391 1.00 0.00 C
|
| 983 |
+
ATOM 982 CD PRO A 127 -7.199 8.964 13.599 1.00 0.00 C
|
| 984 |
+
ATOM 983 N VAL A 128 -4.798 6.419 11.872 1.00 0.00 N
|
| 985 |
+
ATOM 984 CA VAL A 128 -3.644 5.692 11.355 1.00 0.00 C
|
| 986 |
+
ATOM 985 C VAL A 128 -3.401 4.442 12.198 1.00 0.00 C
|
| 987 |
+
ATOM 986 CB VAL A 128 -2.378 6.577 11.336 1.00 0.00 C
|
| 988 |
+
ATOM 987 O VAL A 128 -3.179 3.355 11.659 1.00 0.00 O
|
| 989 |
+
ATOM 988 CG1 VAL A 128 -1.206 5.830 10.701 1.00 0.00 C
|
| 990 |
+
ATOM 989 CG2 VAL A 128 -2.651 7.881 10.590 1.00 0.00 C
|
| 991 |
+
ATOM 990 N ILE A 129 -3.537 4.603 13.487 1.00 0.00 N
|
| 992 |
+
ATOM 991 CA ILE A 129 -3.294 3.499 14.410 1.00 0.00 C
|
| 993 |
+
ATOM 992 C ILE A 129 -4.365 2.427 14.227 1.00 0.00 C
|
| 994 |
+
ATOM 993 CB ILE A 129 -3.266 3.986 15.877 1.00 0.00 C
|
| 995 |
+
ATOM 994 O ILE A 129 -4.062 1.232 14.232 1.00 0.00 O
|
| 996 |
+
ATOM 995 CG1 ILE A 129 -2.050 4.887 16.119 1.00 0.00 C
|
| 997 |
+
ATOM 996 CG2 ILE A 129 -3.266 2.795 16.840 1.00 0.00 C
|
| 998 |
+
ATOM 997 CD1 ILE A 129 -2.071 5.608 17.460 1.00 0.00 C
|
| 999 |
+
ATOM 998 N LEU A 130 -5.567 2.854 13.997 1.00 0.00 N
|
| 1000 |
+
ATOM 999 CA LEU A 130 -6.664 1.921 13.763 1.00 0.00 C
|
| 1001 |
+
ATOM 1000 C LEU A 130 -6.453 1.149 12.465 1.00 0.00 C
|
| 1002 |
+
ATOM 1001 CB LEU A 130 -8.001 2.666 13.714 1.00 0.00 C
|
| 1003 |
+
ATOM 1002 O LEU A 130 -6.709 -0.056 12.405 1.00 0.00 O
|
| 1004 |
+
ATOM 1003 CG LEU A 130 -8.537 3.186 15.049 1.00 0.00 C
|
| 1005 |
+
ATOM 1004 CD1 LEU A 130 -9.800 4.011 14.829 1.00 0.00 C
|
| 1006 |
+
ATOM 1005 CD2 LEU A 130 -8.806 2.028 16.005 1.00 0.00 C
|
| 1007 |
+
ATOM 1006 N ASP A 131 -6.022 1.814 11.441 1.00 0.00 N
|
| 1008 |
+
ATOM 1007 CA ASP A 131 -5.727 1.131 10.185 1.00 0.00 C
|
| 1009 |
+
ATOM 1008 C ASP A 131 -4.630 0.086 10.372 1.00 0.00 C
|
| 1010 |
+
ATOM 1009 CB ASP A 131 -5.315 2.139 9.110 1.00 0.00 C
|
| 1011 |
+
ATOM 1010 O ASP A 131 -4.717 -1.017 9.828 1.00 0.00 O
|
| 1012 |
+
ATOM 1011 CG ASP A 131 -6.502 2.800 8.430 1.00 0.00 C
|
| 1013 |
+
ATOM 1012 OD1 ASP A 131 -7.632 2.274 8.528 1.00 0.00 O
|
| 1014 |
+
ATOM 1013 OD2 ASP A 131 -6.305 3.855 7.790 1.00 0.00 O
|
| 1015 |
+
ATOM 1014 N LEU A 132 -3.631 0.414 11.122 1.00 0.00 N
|
| 1016 |
+
ATOM 1015 CA LEU A 132 -2.550 -0.534 11.370 1.00 0.00 C
|
| 1017 |
+
ATOM 1016 C LEU A 132 -3.054 -1.739 12.158 1.00 0.00 C
|
| 1018 |
+
ATOM 1017 CB LEU A 132 -1.405 0.143 12.128 1.00 0.00 C
|
| 1019 |
+
ATOM 1018 O LEU A 132 -2.738 -2.882 11.821 1.00 0.00 O
|
| 1020 |
+
ATOM 1019 CG LEU A 132 -0.550 1.127 11.327 1.00 0.00 C
|
| 1021 |
+
ATOM 1020 CD1 LEU A 132 0.318 1.960 12.264 1.00 0.00 C
|
| 1022 |
+
ATOM 1021 CD2 LEU A 132 0.310 0.384 10.311 1.00 0.00 C
|
| 1023 |
+
ATOM 1022 N ARG A 133 -3.831 -1.487 13.162 1.00 0.00 N
|
| 1024 |
+
ATOM 1023 CA ARG A 133 -4.413 -2.572 13.946 1.00 0.00 C
|
| 1025 |
+
ATOM 1024 C ARG A 133 -5.270 -3.482 13.071 1.00 0.00 C
|
| 1026 |
+
ATOM 1025 CB ARG A 133 -5.251 -2.012 15.098 1.00 0.00 C
|
| 1027 |
+
ATOM 1026 O ARG A 133 -5.171 -4.707 13.159 1.00 0.00 O
|
| 1028 |
+
ATOM 1027 CG ARG A 133 -5.850 -3.081 15.999 1.00 0.00 C
|
| 1029 |
+
ATOM 1028 CD ARG A 133 -6.933 -2.511 16.905 1.00 0.00 C
|
| 1030 |
+
ATOM 1029 NE ARG A 133 -8.099 -2.076 16.144 1.00 0.00 N
|
| 1031 |
+
ATOM 1030 NH1 ARG A 133 -9.158 -1.081 17.940 1.00 0.00 N
|
| 1032 |
+
ATOM 1031 NH2 ARG A 133 -10.140 -1.057 15.868 1.00 0.00 N
|
| 1033 |
+
ATOM 1032 CZ ARG A 133 -9.130 -1.405 16.652 1.00 0.00 C
|
| 1034 |
+
ATOM 1033 N ASP A 134 -6.118 -2.866 12.256 1.00 0.00 N
|
| 1035 |
+
ATOM 1034 CA ASP A 134 -6.988 -3.632 11.370 1.00 0.00 C
|
| 1036 |
+
ATOM 1035 C ASP A 134 -6.171 -4.465 10.385 1.00 0.00 C
|
| 1037 |
+
ATOM 1036 CB ASP A 134 -7.937 -2.702 10.612 1.00 0.00 C
|
| 1038 |
+
ATOM 1037 O ASP A 134 -6.515 -5.615 10.101 1.00 0.00 O
|
| 1039 |
+
ATOM 1038 CG ASP A 134 -9.082 -2.196 11.471 1.00 0.00 C
|
| 1040 |
+
ATOM 1039 OD1 ASP A 134 -9.313 -2.748 12.568 1.00 0.00 O
|
| 1041 |
+
ATOM 1040 OD2 ASP A 134 -9.762 -1.237 11.045 1.00 0.00 O
|
| 1042 |
+
ATOM 1041 N LEU A 135 -5.134 -3.869 9.864 1.00 0.00 N
|
| 1043 |
+
ATOM 1042 CA LEU A 135 -4.281 -4.581 8.919 1.00 0.00 C
|
| 1044 |
+
ATOM 1043 C LEU A 135 -3.654 -5.809 9.570 1.00 0.00 C
|
| 1045 |
+
ATOM 1044 CB LEU A 135 -3.184 -3.657 8.385 1.00 0.00 C
|
| 1046 |
+
ATOM 1045 O LEU A 135 -3.689 -6.904 9.003 1.00 0.00 O
|
| 1047 |
+
ATOM 1046 CG LEU A 135 -2.110 -4.311 7.514 1.00 0.00 C
|
| 1048 |
+
ATOM 1047 CD1 LEU A 135 -2.739 -4.916 6.263 1.00 0.00 C
|
| 1049 |
+
ATOM 1048 CD2 LEU A 135 -1.034 -3.298 7.140 1.00 0.00 C
|
| 1050 |
+
ATOM 1049 N PHE A 136 -3.112 -5.669 10.730 1.00 0.00 N
|
| 1051 |
+
ATOM 1050 CA PHE A 136 -2.452 -6.783 11.400 1.00 0.00 C
|
| 1052 |
+
ATOM 1051 C PHE A 136 -3.452 -7.880 11.742 1.00 0.00 C
|
| 1053 |
+
ATOM 1052 CB PHE A 136 -1.744 -6.303 12.671 1.00 0.00 C
|
| 1054 |
+
ATOM 1053 O PHE A 136 -3.162 -9.066 11.572 1.00 0.00 O
|
| 1055 |
+
ATOM 1054 CG PHE A 136 -0.466 -5.553 12.408 1.00 0.00 C
|
| 1056 |
+
ATOM 1055 CD1 PHE A 136 0.601 -6.171 11.767 1.00 0.00 C
|
| 1057 |
+
ATOM 1056 CD2 PHE A 136 -0.331 -4.228 12.804 1.00 0.00 C
|
| 1058 |
+
ATOM 1057 CE1 PHE A 136 1.784 -5.479 11.522 1.00 0.00 C
|
| 1059 |
+
ATOM 1058 CE2 PHE A 136 0.850 -3.530 12.563 1.00 0.00 C
|
| 1060 |
+
ATOM 1059 CZ PHE A 136 1.906 -4.158 11.923 1.00 0.00 C
|
| 1061 |
+
ATOM 1060 N GLN A 137 -4.581 -7.418 12.243 1.00 0.00 N
|
| 1062 |
+
ATOM 1061 CA GLN A 137 -5.622 -8.386 12.571 1.00 0.00 C
|
| 1063 |
+
ATOM 1062 C GLN A 137 -6.090 -9.134 11.326 1.00 0.00 C
|
| 1064 |
+
ATOM 1063 CB GLN A 137 -6.807 -7.693 13.244 1.00 0.00 C
|
| 1065 |
+
ATOM 1064 O GLN A 137 -6.280 -10.351 11.360 1.00 0.00 O
|
| 1066 |
+
ATOM 1065 CG GLN A 137 -7.880 -8.654 13.740 1.00 0.00 C
|
| 1067 |
+
ATOM 1066 CD GLN A 137 -7.378 -9.586 14.826 1.00 0.00 C
|
| 1068 |
+
ATOM 1067 NE2 GLN A 137 -7.908 -10.804 14.853 1.00 0.00 N
|
| 1069 |
+
ATOM 1068 OE1 GLN A 137 -6.521 -9.214 15.633 1.00 0.00 O
|
| 1070 |
+
ATOM 1069 N LEU A 138 -6.287 -8.431 10.313 1.00 0.00 N
|
| 1071 |
+
ATOM 1070 CA LEU A 138 -6.717 -9.032 9.056 1.00 0.00 C
|
| 1072 |
+
ATOM 1071 C LEU A 138 -5.688 -10.041 8.555 1.00 0.00 C
|
| 1073 |
+
ATOM 1072 CB LEU A 138 -6.947 -7.951 7.996 1.00 0.00 C
|
| 1074 |
+
ATOM 1073 O LEU A 138 -6.044 -11.155 8.166 1.00 0.00 O
|
| 1075 |
+
ATOM 1074 CG LEU A 138 -7.371 -8.439 6.610 1.00 0.00 C
|
| 1076 |
+
ATOM 1075 CD1 LEU A 138 -8.671 -9.230 6.701 1.00 0.00 C
|
| 1077 |
+
ATOM 1076 CD2 LEU A 138 -7.520 -7.262 5.651 1.00 0.00 C
|
| 1078 |
+
ATOM 1077 N ILE A 139 -4.482 -9.683 8.530 1.00 0.00 N
|
| 1079 |
+
ATOM 1078 CA ILE A 139 -3.429 -10.567 8.044 1.00 0.00 C
|
| 1080 |
+
ATOM 1079 C ILE A 139 -3.359 -11.816 8.921 1.00 0.00 C
|
| 1081 |
+
ATOM 1080 CB ILE A 139 -2.059 -9.854 8.017 1.00 0.00 C
|
| 1082 |
+
ATOM 1081 O ILE A 139 -3.210 -12.930 8.415 1.00 0.00 O
|
| 1083 |
+
ATOM 1082 CG1 ILE A 139 -2.018 -8.821 6.885 1.00 0.00 C
|
| 1084 |
+
ATOM 1083 CG2 ILE A 139 -0.924 -10.871 7.871 1.00 0.00 C
|
| 1085 |
+
ATOM 1084 CD1 ILE A 139 -0.783 -7.930 6.904 1.00 0.00 C
|
| 1086 |
+
ATOM 1085 N TYR A 140 -3.488 -11.646 10.175 1.00 0.00 N
|
| 1087 |
+
ATOM 1086 CA TYR A 140 -3.496 -12.780 11.093 1.00 0.00 C
|
| 1088 |
+
ATOM 1087 C TYR A 140 -4.639 -13.733 10.772 1.00 0.00 C
|
| 1089 |
+
ATOM 1088 CB TYR A 140 -3.609 -12.297 12.541 1.00 0.00 C
|
| 1090 |
+
ATOM 1089 O TYR A 140 -4.442 -14.948 10.699 1.00 0.00 O
|
| 1091 |
+
ATOM 1090 CG TYR A 140 -3.689 -13.418 13.550 1.00 0.00 C
|
| 1092 |
+
ATOM 1091 CD1 TYR A 140 -2.548 -14.124 13.927 1.00 0.00 C
|
| 1093 |
+
ATOM 1092 CD2 TYR A 140 -4.903 -13.774 14.126 1.00 0.00 C
|
| 1094 |
+
ATOM 1093 CE1 TYR A 140 -2.617 -15.159 14.854 1.00 0.00 C
|
| 1095 |
+
ATOM 1094 CE2 TYR A 140 -4.984 -14.807 15.054 1.00 0.00 C
|
| 1096 |
+
ATOM 1095 OH TYR A 140 -3.911 -16.515 16.330 1.00 0.00 O
|
| 1097 |
+
ATOM 1096 CZ TYR A 140 -3.838 -15.492 15.412 1.00 0.00 C
|
| 1098 |
+
ATOM 1097 N GLU A 141 -5.782 -13.185 10.626 1.00 0.00 N
|
| 1099 |
+
ATOM 1098 CA GLU A 141 -6.962 -14.000 10.353 1.00 0.00 C
|
| 1100 |
+
ATOM 1099 C GLU A 141 -6.841 -14.715 9.011 1.00 0.00 C
|
| 1101 |
+
ATOM 1100 CB GLU A 141 -8.227 -13.139 10.378 1.00 0.00 C
|
| 1102 |
+
ATOM 1101 O GLU A 141 -7.205 -15.887 8.889 1.00 0.00 O
|
| 1103 |
+
ATOM 1102 CG GLU A 141 -8.616 -12.656 11.768 1.00 0.00 C
|
| 1104 |
+
ATOM 1103 CD GLU A 141 -9.779 -11.678 11.760 1.00 0.00 C
|
| 1105 |
+
ATOM 1104 OE1 GLU A 141 -10.269 -11.326 10.662 1.00 0.00 O
|
| 1106 |
+
ATOM 1105 OE2 GLU A 141 -10.205 -11.259 12.860 1.00 0.00 O
|
| 1107 |
+
ATOM 1106 N LEU A 142 -6.366 -14.042 8.047 1.00 0.00 N
|
| 1108 |
+
ATOM 1107 CA LEU A 142 -6.186 -14.651 6.733 1.00 0.00 C
|
| 1109 |
+
ATOM 1108 C LEU A 142 -5.183 -15.796 6.798 1.00 0.00 C
|
| 1110 |
+
ATOM 1109 CB LEU A 142 -5.719 -13.605 5.717 1.00 0.00 C
|
| 1111 |
+
ATOM 1110 O LEU A 142 -5.386 -16.842 6.175 1.00 0.00 O
|
| 1112 |
+
ATOM 1111 CG LEU A 142 -6.754 -12.561 5.295 1.00 0.00 C
|
| 1113 |
+
ATOM 1112 CD1 LEU A 142 -6.110 -11.506 4.402 1.00 0.00 C
|
| 1114 |
+
ATOM 1113 CD2 LEU A 142 -7.927 -13.227 4.584 1.00 0.00 C
|
| 1115 |
+
ATOM 1114 N LYS A 143 -4.141 -15.599 7.527 1.00 0.00 N
|
| 1116 |
+
ATOM 1115 CA LYS A 143 -3.142 -16.655 7.661 1.00 0.00 C
|
| 1117 |
+
ATOM 1116 C LYS A 143 -3.712 -17.861 8.402 1.00 0.00 C
|
| 1118 |
+
ATOM 1117 CB LYS A 143 -1.901 -16.132 8.385 1.00 0.00 C
|
| 1119 |
+
ATOM 1118 O LYS A 143 -3.440 -19.006 8.037 1.00 0.00 O
|
| 1120 |
+
ATOM 1119 CG LYS A 143 -0.988 -15.284 7.514 1.00 0.00 C
|
| 1121 |
+
ATOM 1120 CD LYS A 143 0.257 -14.843 8.274 1.00 0.00 C
|
| 1122 |
+
ATOM 1121 CE LYS A 143 1.199 -14.040 7.387 1.00 0.00 C
|
| 1123 |
+
ATOM 1122 NZ LYS A 143 2.405 -13.575 8.137 1.00 0.00 N
|
| 1124 |
+
ATOM 1123 N GLN A 144 -4.453 -17.598 9.443 1.00 0.00 N
|
| 1125 |
+
ATOM 1124 CA GLN A 144 -5.083 -18.687 10.182 1.00 0.00 C
|
| 1126 |
+
ATOM 1125 C GLN A 144 -6.012 -19.497 9.281 1.00 0.00 C
|
| 1127 |
+
ATOM 1126 CB GLN A 144 -5.859 -18.145 11.383 1.00 0.00 C
|
| 1128 |
+
ATOM 1127 O GLN A 144 -6.011 -20.729 9.327 1.00 0.00 O
|
| 1129 |
+
ATOM 1128 CG GLN A 144 -4.971 -17.632 12.508 1.00 0.00 C
|
| 1130 |
+
ATOM 1129 CD GLN A 144 -4.244 -18.746 13.236 1.00 0.00 C
|
| 1131 |
+
ATOM 1130 NE2 GLN A 144 -2.969 -18.524 13.541 1.00 0.00 N
|
| 1132 |
+
ATOM 1131 OE1 GLN A 144 -4.823 -19.799 13.524 1.00 0.00 O
|
| 1133 |
+
ATOM 1132 N ARG A 145 -6.722 -18.813 8.560 1.00 0.00 N
|
| 1134 |
+
ATOM 1133 CA ARG A 145 -7.642 -19.486 7.650 1.00 0.00 C
|
| 1135 |
+
ATOM 1134 C ARG A 145 -6.883 -20.317 6.621 1.00 0.00 C
|
| 1136 |
+
ATOM 1135 CB ARG A 145 -8.539 -18.468 6.942 1.00 0.00 C
|
| 1137 |
+
ATOM 1136 O ARG A 145 -7.294 -21.432 6.291 1.00 0.00 O
|
| 1138 |
+
ATOM 1137 CG ARG A 145 -9.665 -19.095 6.135 1.00 0.00 C
|
| 1139 |
+
ATOM 1138 CD ARG A 145 -10.530 -18.041 5.461 1.00 0.00 C
|
| 1140 |
+
ATOM 1139 NE ARG A 145 -11.022 -17.054 6.418 1.00 0.00 N
|
| 1141 |
+
ATOM 1140 NH1 ARG A 145 -12.100 -15.755 4.839 1.00 0.00 N
|
| 1142 |
+
ATOM 1141 NH2 ARG A 145 -12.151 -15.157 7.052 1.00 0.00 N
|
| 1143 |
+
ATOM 1142 CZ ARG A 145 -11.757 -15.991 6.100 1.00 0.00 C
|
| 1144 |
+
ATOM 1143 N GLU A 146 -5.903 -19.759 6.106 1.00 0.00 N
|
| 1145 |
+
ATOM 1144 CA GLU A 146 -5.078 -20.492 5.150 1.00 0.00 C
|
| 1146 |
+
ATOM 1145 C GLU A 146 -4.513 -21.766 5.772 1.00 0.00 C
|
| 1147 |
+
ATOM 1146 CB GLU A 146 -3.938 -19.608 4.637 1.00 0.00 C
|
| 1148 |
+
ATOM 1147 O GLU A 146 -4.503 -22.821 5.134 1.00 0.00 O
|
| 1149 |
+
ATOM 1148 CG GLU A 146 -3.115 -20.248 3.528 1.00 0.00 C
|
| 1150 |
+
ATOM 1149 CD GLU A 146 -1.933 -19.397 3.091 1.00 0.00 C
|
| 1151 |
+
ATOM 1150 OE1 GLU A 146 -1.757 -18.280 3.629 1.00 0.00 O
|
| 1152 |
+
ATOM 1151 OE2 GLU A 146 -1.177 -19.850 2.203 1.00 0.00 O
|
| 1153 |
+
ATOM 1152 N GLU A 147 -4.074 -21.715 6.924 1.00 0.00 N
|
| 1154 |
+
ATOM 1153 CA GLU A 147 -3.522 -22.874 7.620 1.00 0.00 C
|
| 1155 |
+
ATOM 1154 C GLU A 147 -4.587 -23.944 7.840 1.00 0.00 C
|
| 1156 |
+
ATOM 1155 CB GLU A 147 -2.912 -22.455 8.960 1.00 0.00 C
|
| 1157 |
+
ATOM 1156 O GLU A 147 -4.319 -25.136 7.673 1.00 0.00 O
|
| 1158 |
+
ATOM 1157 CG GLU A 147 -1.587 -21.720 8.830 1.00 0.00 C
|
| 1159 |
+
ATOM 1158 CD GLU A 147 -1.011 -21.279 10.166 1.00 0.00 C
|
| 1160 |
+
ATOM 1159 OE1 GLU A 147 -1.674 -21.480 11.209 1.00 0.00 O
|
| 1161 |
+
ATOM 1160 OE2 GLU A 147 0.112 -20.727 10.170 1.00 0.00 O
|
| 1162 |
+
ATOM 1161 N LEU A 148 -5.721 -23.468 8.156 1.00 0.00 N
|
| 1163 |
+
ATOM 1162 CA LEU A 148 -6.813 -24.411 8.375 1.00 0.00 C
|
| 1164 |
+
ATOM 1163 C LEU A 148 -7.210 -25.093 7.070 1.00 0.00 C
|
| 1165 |
+
ATOM 1164 CB LEU A 148 -8.024 -23.698 8.981 1.00 0.00 C
|
| 1166 |
+
ATOM 1165 O LEU A 148 -7.544 -26.280 7.061 1.00 0.00 O
|
| 1167 |
+
ATOM 1166 CG LEU A 148 -7.899 -23.275 10.446 1.00 0.00 C
|
| 1168 |
+
ATOM 1167 CD1 LEU A 148 -9.090 -22.415 10.853 1.00 0.00 C
|
| 1169 |
+
ATOM 1168 CD2 LEU A 148 -7.784 -24.500 11.347 1.00 0.00 C
|
| 1170 |
+
ATOM 1169 N GLU A 149 -7.210 -24.397 6.053 1.00 0.00 N
|
| 1171 |
+
ATOM 1170 CA GLU A 149 -7.560 -24.957 4.751 1.00 0.00 C
|
| 1172 |
+
ATOM 1171 C GLU A 149 -6.514 -25.966 4.286 1.00 0.00 C
|
| 1173 |
+
ATOM 1172 CB GLU A 149 -7.715 -23.844 3.710 1.00 0.00 C
|
| 1174 |
+
ATOM 1173 O GLU A 149 -6.855 -26.989 3.685 1.00 0.00 O
|
| 1175 |
+
ATOM 1174 CG GLU A 149 -8.976 -23.011 3.884 1.00 0.00 C
|
| 1176 |
+
ATOM 1175 CD GLU A 149 -9.046 -21.822 2.939 1.00 0.00 C
|
| 1177 |
+
ATOM 1176 OE1 GLU A 149 -8.122 -21.650 2.111 1.00 0.00 O
|
| 1178 |
+
ATOM 1177 OE2 GLU A 149 -10.031 -21.057 3.027 1.00 0.00 O
|
| 1179 |
+
ATOM 1178 N LYS A 150 -5.261 -25.698 4.616 1.00 0.00 N
|
| 1180 |
+
ATOM 1179 CA LYS A 150 -4.190 -26.621 4.256 1.00 0.00 C
|
| 1181 |
+
ATOM 1180 C LYS A 150 -4.308 -27.930 5.033 1.00 0.00 C
|
| 1182 |
+
ATOM 1181 CB LYS A 150 -2.823 -25.983 4.510 1.00 0.00 C
|
| 1183 |
+
ATOM 1182 O LYS A 150 -4.042 -29.005 4.492 1.00 0.00 O
|
| 1184 |
+
ATOM 1183 CG LYS A 150 -2.417 -24.954 3.466 1.00 0.00 C
|
| 1185 |
+
ATOM 1184 CD LYS A 150 -1.040 -24.372 3.761 1.00 0.00 C
|
| 1186 |
+
ATOM 1185 CE LYS A 150 -0.662 -23.290 2.759 1.00 0.00 C
|
| 1187 |
+
ATOM 1186 NZ LYS A 150 0.648 -22.656 3.093 1.00 0.00 N
|
| 1188 |
+
ATOM 1187 N LYS A 151 -4.725 -27.806 6.240 1.00 0.00 N
|
| 1189 |
+
ATOM 1188 CA LYS A 151 -4.881 -29.002 7.064 1.00 0.00 C
|
| 1190 |
+
ATOM 1189 C LYS A 151 -6.079 -29.831 6.609 1.00 0.00 C
|
| 1191 |
+
ATOM 1190 CB LYS A 151 -5.036 -28.622 8.537 1.00 0.00 C
|
| 1192 |
+
ATOM 1191 O LYS A 151 -6.095 -31.052 6.774 1.00 0.00 O
|
| 1193 |
+
ATOM 1192 CG LYS A 151 -3.752 -28.129 9.187 1.00 0.00 C
|
| 1194 |
+
ATOM 1193 CD LYS A 151 -3.974 -27.750 10.646 1.00 0.00 C
|
| 1195 |
+
ATOM 1194 CE LYS A 151 -2.692 -27.247 11.295 1.00 0.00 C
|
| 1196 |
+
ATOM 1195 NZ LYS A 151 -2.915 -26.829 12.711 1.00 0.00 N
|
| 1197 |
+
ATOM 1196 N ALA A 152 -6.937 -29.265 5.870 1.00 0.00 N
|
| 1198 |
+
ATOM 1197 CA ALA A 152 -8.096 -29.963 5.322 1.00 0.00 C
|
| 1199 |
+
ATOM 1198 C ALA A 152 -7.790 -30.535 3.940 1.00 0.00 C
|
| 1200 |
+
ATOM 1199 CB ALA A 152 -9.299 -29.026 5.252 1.00 0.00 C
|
| 1201 |
+
ATOM 1200 O ALA A 152 -8.266 -31.618 3.590 1.00 0.00 O
|
| 1202 |
+
ATOM 1201 OXT ALA A 152 -7.133 -29.559 3.737 1.00 0.00 O
|
| 1203 |
+
TER 1202 ALA A 152
|
| 1204 |
+
END
|
1ntv/1ntv_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1qf5/1qf5_ligand.mol2
ADDED
|
@@ -0,0 +1,117 @@
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|
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|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:47 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1qf5_ligand
|
| 7 |
+
50 51 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 O1P 25.2110 11.8440 23.9120 O.co2 1 RPL -0.5537
|
| 14 |
+
2 O2P 27.2260 12.7610 23.0160 O.co2 1 RPL -0.5537
|
| 15 |
+
3 O3P 25.0750 13.5570 22.2830 O.co2 1 RPL -0.5537
|
| 16 |
+
4 P 25.8210 13.0640 23.4200 P.3 1 RPL 0.2008
|
| 17 |
+
5 O5 25.8650 14.1420 24.6270 O.3 1 RPL -0.2734
|
| 18 |
+
6 C5 26.3270 13.8490 25.9290 C.3 1 RPL 0.1069
|
| 19 |
+
7 C4 27.1680 14.9930 26.4930 C.3 1 RPL 0.1158
|
| 20 |
+
8 O4 28.4210 15.0700 25.8250 O.3 1 RPL -0.3387
|
| 21 |
+
9 C3 26.5510 16.3600 26.2920 C.3 1 RPL 0.1134
|
| 22 |
+
10 O3 27.1360 17.3120 27.1880 O.3 1 RPL -0.3866
|
| 23 |
+
11 C2 27.0050 16.6590 24.8400 C.3 1 RPL 0.1421
|
| 24 |
+
12 O2 27.0320 18.0710 24.6620 O.3 1 RPL -0.3851
|
| 25 |
+
13 C1 28.4450 16.0750 24.7460 C.3 1 RPL 0.2716
|
| 26 |
+
14 N1 28.5530 15.4530 23.5410 N.am 1 RPL -0.2326
|
| 27 |
+
15 C2 29.6160 15.9590 22.8240 C.2 1 RPL 0.2917
|
| 28 |
+
16 O2 29.9260 15.5830 21.7460 O.2 1 RPL -0.3910
|
| 29 |
+
17 N3 30.2370 16.9470 23.5760 N.am 1 RPL -0.1665
|
| 30 |
+
18 C4 29.5210 17.0280 24.7520 C.2 1 RPL 0.2857
|
| 31 |
+
19 O4 29.8460 17.8340 25.6210 O.2 1 RPL -0.3282
|
| 32 |
+
20 C5A 31.4080 17.7670 23.2140 C.3 1 RPL 0.0596
|
| 33 |
+
21 C6A 31.1690 18.4570 21.8620 C.3 1 RPL -0.0214
|
| 34 |
+
22 C7A 30.0270 19.5020 21.9470 C.3 1 RPL 0.0059
|
| 35 |
+
23 C8A 29.5780 19.9160 20.5100 C.3 1 RPL 0.0657
|
| 36 |
+
24 C9A 28.2700 20.7080 20.5480 C.2 1 RPL 0.0858
|
| 37 |
+
25 O91A 27.9690 21.5230 19.5170 O.co2 1 RPL -0.5642
|
| 38 |
+
26 O92A 27.4300 20.6180 21.5970 O.co2 1 RPL -0.5642
|
| 39 |
+
27 N10A 30.5980 20.7990 19.8170 N.4 1 RPL 0.4221
|
| 40 |
+
28 O10A 31.1570 21.7600 20.7650 O.3 1 RPL -0.3371
|
| 41 |
+
29 C11A 31.6790 19.9990 19.2370 C.3 1 RPL 0.1046
|
| 42 |
+
30 O11A 32.3850 20.7200 18.2300 O.3 1 RPL -0.3545
|
| 43 |
+
31 H1 26.9410 12.9370 25.8940 H 1 RPL 0.0639
|
| 44 |
+
32 H2 25.4613 13.6832 26.5870 H 1 RPL 0.0639
|
| 45 |
+
33 H3 27.3209 14.8128 27.5673 H 1 RPL 0.0648
|
| 46 |
+
34 H4 25.4564 16.3479 26.3999 H 1 RPL 0.0646
|
| 47 |
+
35 H5 26.9870 17.0347 28.0843 H 1 RPL 0.2100
|
| 48 |
+
36 H6 26.3371 16.1906 24.1022 H 1 RPL 0.0658
|
| 49 |
+
37 H7 27.6422 18.4554 25.2804 H 1 RPL 0.2099
|
| 50 |
+
38 H8 27.9443 14.7277 23.2193 H 1 RPL 0.1863
|
| 51 |
+
39 H9 32.2961 17.1220 23.1417 H 1 RPL 0.0576
|
| 52 |
+
40 H10 31.5715 18.5306 23.9887 H 1 RPL 0.0576
|
| 53 |
+
41 H11 30.9006 17.6952 21.1152 H 1 RPL 0.0291
|
| 54 |
+
42 H12 32.0944 18.9644 21.5519 H 1 RPL 0.0291
|
| 55 |
+
43 H13 30.3851 20.3906 22.4874 H 1 RPL 0.0339
|
| 56 |
+
44 H14 29.1723 19.0655 22.4846 H 1 RPL 0.0339
|
| 57 |
+
45 H15 29.4331 19.0004 19.9179 H 1 RPL 0.1037
|
| 58 |
+
46 H16 30.1359 21.3027 19.0762 H 1 RPL 0.2428
|
| 59 |
+
47 H17 31.5801 21.2926 21.4756 H 1 RPL 0.2697
|
| 60 |
+
48 H18 31.2499 19.0900 18.7903 H 1 RPL 0.1158
|
| 61 |
+
49 H19 32.3827 19.7186 20.0346 H 1 RPL 0.1158
|
| 62 |
+
50 H20 33.0767 20.1730 17.8766 H 1 RPL 0.2151
|
| 63 |
+
@<TRIPOS>BOND
|
| 64 |
+
1 1 4 ar
|
| 65 |
+
2 4 2 ar
|
| 66 |
+
3 4 3 ar
|
| 67 |
+
4 4 5 1
|
| 68 |
+
5 5 6 1
|
| 69 |
+
6 6 7 1
|
| 70 |
+
7 7 8 1
|
| 71 |
+
8 7 9 1
|
| 72 |
+
9 8 13 1
|
| 73 |
+
10 9 10 1
|
| 74 |
+
11 9 11 1
|
| 75 |
+
12 11 12 1
|
| 76 |
+
13 11 13 1
|
| 77 |
+
14 13 14 1
|
| 78 |
+
15 13 18 1
|
| 79 |
+
16 14 15 am
|
| 80 |
+
17 15 16 2
|
| 81 |
+
18 15 17 am
|
| 82 |
+
19 17 18 am
|
| 83 |
+
20 17 20 1
|
| 84 |
+
21 18 19 2
|
| 85 |
+
22 20 21 1
|
| 86 |
+
23 21 22 1
|
| 87 |
+
24 22 23 1
|
| 88 |
+
25 23 24 1
|
| 89 |
+
26 23 27 1
|
| 90 |
+
27 24 25 ar
|
| 91 |
+
28 24 26 ar
|
| 92 |
+
29 27 28 1
|
| 93 |
+
30 27 29 1
|
| 94 |
+
31 29 30 1
|
| 95 |
+
32 6 31 1
|
| 96 |
+
33 6 32 1
|
| 97 |
+
34 7 33 1
|
| 98 |
+
35 9 34 1
|
| 99 |
+
36 10 35 1
|
| 100 |
+
37 11 36 1
|
| 101 |
+
38 12 37 1
|
| 102 |
+
39 14 38 1
|
| 103 |
+
40 20 39 1
|
| 104 |
+
41 20 40 1
|
| 105 |
+
42 21 41 1
|
| 106 |
+
43 21 42 1
|
| 107 |
+
44 22 43 1
|
| 108 |
+
45 22 44 1
|
| 109 |
+
46 23 45 1
|
| 110 |
+
47 27 46 1
|
| 111 |
+
48 28 47 1
|
| 112 |
+
49 29 48 1
|
| 113 |
+
50 29 49 1
|
| 114 |
+
51 30 50 1
|
| 115 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 116 |
+
1 RPL 1
|
| 117 |
+
|
1qf5/1qf5_ligand.sdf
ADDED
|
@@ -0,0 +1,113 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
1qf5_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
53 54 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
25.2110 11.8440 23.9120 O 0 0 0 0 0
|
| 6 |
+
27.2260 12.7610 23.0160 O 0 0 0 0 0
|
| 7 |
+
25.0750 13.5570 22.2830 O 0 0 0 0 0
|
| 8 |
+
25.8210 13.0640 23.4200 P 0 0 0 0 0
|
| 9 |
+
25.8650 14.1420 24.6270 O 0 0 0 0 0
|
| 10 |
+
26.3270 13.8490 25.9290 C 0 0 0 0 0
|
| 11 |
+
27.1680 14.9930 26.4930 C 0 0 0 0 0
|
| 12 |
+
28.4210 15.0700 25.8250 O 0 0 0 0 0
|
| 13 |
+
26.5510 16.3600 26.2920 C 0 0 0 0 0
|
| 14 |
+
27.1360 17.3120 27.1880 O 0 0 0 0 0
|
| 15 |
+
27.0050 16.6590 24.8400 C 0 0 0 0 0
|
| 16 |
+
27.0320 18.0710 24.6620 O 0 0 0 0 0
|
| 17 |
+
28.4450 16.0750 24.7460 C 0 0 0 0 0
|
| 18 |
+
28.5530 15.4530 23.5410 N 0 0 0 0 0
|
| 19 |
+
29.6160 15.9590 22.8240 C 0 0 0 0 0
|
| 20 |
+
29.9260 15.5830 21.7460 O 0 0 0 0 0
|
| 21 |
+
30.2370 16.9470 23.5760 N 0 0 0 0 0
|
| 22 |
+
29.5210 17.0280 24.7520 C 0 0 0 0 0
|
| 23 |
+
29.8460 17.8340 25.6210 O 0 0 0 0 0
|
| 24 |
+
31.4080 17.7670 23.2140 C 0 0 0 0 0
|
| 25 |
+
31.1690 18.4570 21.8620 C 0 0 0 0 0
|
| 26 |
+
30.0270 19.5020 21.9470 C 0 0 0 0 0
|
| 27 |
+
29.5780 19.9160 20.5100 C 0 0 0 0 0
|
| 28 |
+
28.2700 20.7080 20.5480 C 0 0 0 0 0
|
| 29 |
+
27.9690 21.5230 19.5170 O 0 0 0 0 0
|
| 30 |
+
27.4300 20.6180 21.5970 O 0 0 0 0 0
|
| 31 |
+
30.5980 20.7990 19.8170 N 0 3 0 0 0
|
| 32 |
+
31.1570 21.7600 20.7650 O 0 0 0 0 0
|
| 33 |
+
31.6790 19.9990 19.2370 C 0 0 0 0 0
|
| 34 |
+
32.3850 20.7200 18.2300 O 0 0 0 0 0
|
| 35 |
+
25.7089 11.5202 24.6662 H 0 0 0 0 0
|
| 36 |
+
27.7131 12.4347 23.7762 H 0 0 0 0 0
|
| 37 |
+
26.9471 12.9538 25.8828 H 0 0 0 0 0
|
| 38 |
+
25.4635 13.7019 26.5777 H 0 0 0 0 0
|
| 39 |
+
27.2523 14.7648 27.5555 H 0 0 0 0 0
|
| 40 |
+
25.4757 16.4045 26.4647 H 0 0 0 0 0
|
| 41 |
+
26.7334 18.1720 27.0468 H 0 0 0 0 0
|
| 42 |
+
26.3482 16.2314 24.0824 H 0 0 0 0 0
|
| 43 |
+
27.3116 18.2742 23.7664 H 0 0 0 0 0
|
| 44 |
+
27.9322 14.7132 23.2129 H 0 0 0 0 0
|
| 45 |
+
32.2857 17.1251 23.1387 H 0 0 0 0 0
|
| 46 |
+
31.5654 18.5255 23.9808 H 0 0 0 0 0
|
| 47 |
+
30.8863 17.6972 21.1334 H 0 0 0 0 0
|
| 48 |
+
32.0851 18.9715 21.5718 H 0 0 0 0 0
|
| 49 |
+
30.3846 20.3830 22.4799 H 0 0 0 0 0
|
| 50 |
+
29.1799 19.0667 22.4771 H 0 0 0 0 0
|
| 51 |
+
29.4604 18.9806 19.9629 H 0 0 0 0 0
|
| 52 |
+
28.6642 21.4722 18.8569 H 0 0 0 0 0
|
| 53 |
+
30.1230 21.2979 19.0648 H 0 0 0 0 0
|
| 54 |
+
31.8007 22.3131 20.3162 H 0 0 0 0 0
|
| 55 |
+
31.2426 19.1101 18.7815 H 0 0 0 0 0
|
| 56 |
+
32.3801 19.7413 20.0308 H 0 0 0 0 0
|
| 57 |
+
33.0840 20.1673 17.8729 H 0 0 0 0 0
|
| 58 |
+
1 4 1 0 0 0
|
| 59 |
+
4 2 1 0 0 0
|
| 60 |
+
4 3 2 0 0 0
|
| 61 |
+
4 5 1 0 0 0
|
| 62 |
+
5 6 1 0 0 0
|
| 63 |
+
6 7 1 0 0 0
|
| 64 |
+
7 8 1 0 0 0
|
| 65 |
+
7 9 1 0 0 0
|
| 66 |
+
8 13 1 0 0 0
|
| 67 |
+
9 10 1 0 0 0
|
| 68 |
+
9 11 1 0 0 0
|
| 69 |
+
11 12 1 0 0 0
|
| 70 |
+
11 13 1 0 0 0
|
| 71 |
+
13 14 1 0 0 0
|
| 72 |
+
13 18 1 0 0 0
|
| 73 |
+
14 15 1 0 0 0
|
| 74 |
+
15 16 2 0 0 0
|
| 75 |
+
15 17 1 0 0 0
|
| 76 |
+
17 18 1 0 0 0
|
| 77 |
+
17 20 1 0 0 0
|
| 78 |
+
18 19 2 0 0 0
|
| 79 |
+
20 21 1 0 0 0
|
| 80 |
+
21 22 1 0 0 0
|
| 81 |
+
22 23 1 0 0 0
|
| 82 |
+
23 24 1 0 0 0
|
| 83 |
+
23 27 1 0 0 0
|
| 84 |
+
24 25 1 0 0 0
|
| 85 |
+
24 26 2 0 0 0
|
| 86 |
+
27 28 1 0 0 0
|
| 87 |
+
27 29 1 0 0 0
|
| 88 |
+
29 30 1 0 0 0
|
| 89 |
+
1 31 1 0 0 0
|
| 90 |
+
2 32 1 0 0 0
|
| 91 |
+
6 33 1 0 0 0
|
| 92 |
+
6 34 1 0 0 0
|
| 93 |
+
7 35 1 0 0 0
|
| 94 |
+
9 36 1 0 0 0
|
| 95 |
+
10 37 1 0 0 0
|
| 96 |
+
11 38 1 0 0 0
|
| 97 |
+
12 39 1 0 0 0
|
| 98 |
+
14 40 1 0 0 0
|
| 99 |
+
20 41 1 0 0 0
|
| 100 |
+
20 42 1 0 0 0
|
| 101 |
+
21 43 1 0 0 0
|
| 102 |
+
21 44 1 0 0 0
|
| 103 |
+
22 45 1 0 0 0
|
| 104 |
+
22 46 1 0 0 0
|
| 105 |
+
23 47 1 0 0 0
|
| 106 |
+
25 48 1 0 0 0
|
| 107 |
+
27 49 1 0 0 0
|
| 108 |
+
28 50 1 0 0 0
|
| 109 |
+
29 51 1 0 0 0
|
| 110 |
+
29 52 1 0 0 0
|
| 111 |
+
30 53 1 0 0 0
|
| 112 |
+
M END
|
| 113 |
+
$$$$
|
1qf5/1qf5_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1qf5/1qf5_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1uwu/1uwu_ligand.mol2
ADDED
|
@@ -0,0 +1,68 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:51 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1uwu_ligand
|
| 7 |
+
26 26 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 C1 74.5520 21.0060 89.4610 C.3 1 GOX 0.1556
|
| 14 |
+
2 N1 75.0040 21.1720 90.6950 N.2 1 GOX -0.0055
|
| 15 |
+
3 C2 73.8000 22.2220 88.8780 C.3 1 GOX 0.1554
|
| 16 |
+
4 N5 74.7720 19.7820 88.7940 N.4 1 GOX 0.2593
|
| 17 |
+
5 O7 75.8450 20.1790 91.2060 O.2 1 GOX -0.1863
|
| 18 |
+
6 O2 72.7420 22.5540 89.7360 O.3 1 GOX -0.3810
|
| 19 |
+
7 C3 73.2510 21.9150 87.4810 C.3 1 GOX 0.1201
|
| 20 |
+
8 O3 72.9960 23.2170 86.9110 O.3 1 GOX -0.3861
|
| 21 |
+
9 C4 74.2960 21.0370 86.7040 C.3 1 GOX 0.1282
|
| 22 |
+
10 O4 73.9330 20.9240 85.3500 O.3 1 GOX -0.3835
|
| 23 |
+
11 C5 74.3700 19.6410 87.3900 C.3 1 GOX 0.0327
|
| 24 |
+
12 C6 75.3780 18.6410 86.7940 C.3 1 GOX 0.0894
|
| 25 |
+
13 O6 76.6830 19.1360 86.9310 O.3 1 GOX -0.3894
|
| 26 |
+
14 H1 75.4944 21.3850 89.0388 H 1 GOX 0.1249
|
| 27 |
+
15 H2 74.4936 23.0730 88.8087 H 1 GOX 0.0706
|
| 28 |
+
16 H3 74.2783 19.0727 89.3128 H 1 GOX 0.2048
|
| 29 |
+
17 H4 75.7626 19.5999 88.8348 H 1 GOX 0.2048
|
| 30 |
+
18 H5 72.1506 21.8141 89.8087 H 1 GOX 0.2103
|
| 31 |
+
19 H6 72.3070 21.3545 87.5486 H 1 GOX 0.0650
|
| 32 |
+
20 H7 72.3651 23.6794 87.4501 H 1 GOX 0.2100
|
| 33 |
+
21 H8 75.2843 21.5165 86.7623 H 1 GOX 0.0678
|
| 34 |
+
22 H9 74.5742 20.3908 84.8948 H 1 GOX 0.2102
|
| 35 |
+
23 H10 73.3656 19.1958 87.3360 H 1 GOX 0.0901
|
| 36 |
+
24 H11 75.1553 18.4914 85.7272 H 1 GOX 0.0614
|
| 37 |
+
25 H12 75.2952 17.6807 87.3240 H 1 GOX 0.0614
|
| 38 |
+
26 H13 76.7559 19.9648 86.4725 H 1 GOX 0.2097
|
| 39 |
+
@<TRIPOS>BOND
|
| 40 |
+
1 1 2 1
|
| 41 |
+
2 1 3 1
|
| 42 |
+
3 1 4 1
|
| 43 |
+
4 2 5 2
|
| 44 |
+
5 3 6 1
|
| 45 |
+
6 3 7 1
|
| 46 |
+
7 4 11 1
|
| 47 |
+
8 7 8 1
|
| 48 |
+
9 7 9 1
|
| 49 |
+
10 9 10 1
|
| 50 |
+
11 9 11 1
|
| 51 |
+
12 11 12 1
|
| 52 |
+
13 12 13 1
|
| 53 |
+
14 1 14 1
|
| 54 |
+
15 3 15 1
|
| 55 |
+
16 4 16 1
|
| 56 |
+
17 4 17 1
|
| 57 |
+
18 6 18 1
|
| 58 |
+
19 7 19 1
|
| 59 |
+
20 8 20 1
|
| 60 |
+
21 9 21 1
|
| 61 |
+
22 10 22 1
|
| 62 |
+
23 11 23 1
|
| 63 |
+
24 12 24 1
|
| 64 |
+
25 12 25 1
|
| 65 |
+
26 13 26 1
|
| 66 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 67 |
+
1 GOX 1
|
| 68 |
+
|
1uwu/1uwu_ligand.sdf
ADDED
|
@@ -0,0 +1,58 @@
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| 1 |
+
1uwu_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
26 26 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
74.5520 21.0060 89.4610 C 0 0 0 0 0
|
| 6 |
+
75.0040 21.1720 90.6950 N 0 0 0 0 0
|
| 7 |
+
73.8000 22.2220 88.8780 C 0 0 0 0 0
|
| 8 |
+
74.7720 19.7820 88.7940 N 0 3 0 0 0
|
| 9 |
+
75.8450 20.1790 91.2060 O 0 0 0 0 0
|
| 10 |
+
72.7420 22.5540 89.7360 O 0 0 0 0 0
|
| 11 |
+
73.2510 21.9150 87.4810 C 0 0 0 0 0
|
| 12 |
+
72.9960 23.2170 86.9110 O 0 0 0 0 0
|
| 13 |
+
74.2960 21.0370 86.7040 C 0 0 0 0 0
|
| 14 |
+
73.9330 20.9240 85.3500 O 0 0 0 0 0
|
| 15 |
+
74.3700 19.6410 87.3900 C 0 0 0 0 0
|
| 16 |
+
75.3780 18.6410 86.7940 C 0 0 0 0 0
|
| 17 |
+
76.6830 19.1360 86.9310 O 0 0 0 0 0
|
| 18 |
+
74.4347 20.4769 88.5153 H 0 0 0 0 0
|
| 19 |
+
74.4956 23.0567 88.7916 H 0 0 0 0 0
|
| 20 |
+
74.1966 19.1064 89.2969 H 0 0 0 0 0
|
| 21 |
+
75.7859 19.6709 88.7851 H 0 0 0 0 0
|
| 22 |
+
73.0887 22.7458 90.6104 H 0 0 0 0 0
|
| 23 |
+
72.3336 21.3269 87.4568 H 0 0 0 0 0
|
| 24 |
+
72.3490 23.6794 87.4488 H 0 0 0 0 0
|
| 25 |
+
75.2794 21.5060 86.7349 H 0 0 0 0 0
|
| 26 |
+
74.5809 20.3852 84.8901 H 0 0 0 0 0
|
| 27 |
+
73.3637 19.2490 87.2423 H 0 0 0 0 0
|
| 28 |
+
75.1581 18.4977 85.7361 H 0 0 0 0 0
|
| 29 |
+
75.2971 17.6917 87.3236 H 0 0 0 0 0
|
| 30 |
+
77.3038 18.5064 86.5570 H 0 0 0 0 0
|
| 31 |
+
1 2 1 0 0 0
|
| 32 |
+
1 3 1 0 0 0
|
| 33 |
+
1 4 1 0 0 0
|
| 34 |
+
2 5 2 0 0 0
|
| 35 |
+
3 6 1 0 0 0
|
| 36 |
+
3 7 1 0 0 0
|
| 37 |
+
4 11 1 0 0 0
|
| 38 |
+
7 8 1 0 0 0
|
| 39 |
+
7 9 1 0 0 0
|
| 40 |
+
9 10 1 0 0 0
|
| 41 |
+
9 11 1 0 0 0
|
| 42 |
+
11 12 1 0 0 0
|
| 43 |
+
12 13 1 0 0 0
|
| 44 |
+
1 14 1 0 0 0
|
| 45 |
+
3 15 1 0 0 0
|
| 46 |
+
4 16 1 0 0 0
|
| 47 |
+
4 17 1 0 0 0
|
| 48 |
+
6 18 1 0 0 0
|
| 49 |
+
7 19 1 0 0 0
|
| 50 |
+
8 20 1 0 0 0
|
| 51 |
+
9 21 1 0 0 0
|
| 52 |
+
10 22 1 0 0 0
|
| 53 |
+
11 23 1 0 0 0
|
| 54 |
+
12 24 1 0 0 0
|
| 55 |
+
12 25 1 0 0 0
|
| 56 |
+
13 26 1 0 0 0
|
| 57 |
+
M END
|
| 58 |
+
$$$$
|
1uwu/1uwu_protein_esmfold_aligned_tr_fix.pdb
ADDED
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The diff for this file is too large to render.
See raw diff
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1uwu/1uwu_protein_processed_fix.pdb
ADDED
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The diff for this file is too large to render.
See raw diff
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2eg7/2eg7_protein_esmfold_aligned_tr_fix.pdb
ADDED
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The diff for this file is too large to render.
See raw diff
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|
2eg7/2eg7_protein_processed_fix.pdb
ADDED
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The diff for this file is too large to render.
See raw diff
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|
2emt/2emt_ligand.mol2
ADDED
|
@@ -0,0 +1,548 @@
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| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:59 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
2emt_ligand
|
| 7 |
+
264 268 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 N 58.5060 12.9850 65.1160 N.4 1 ARG 0.2379
|
| 14 |
+
2 CA 59.7680 12.3890 65.6720 C.3 1 ARG 0.0651
|
| 15 |
+
3 C 59.4920 11.1850 66.5790 C.2 1 ARG 0.2267
|
| 16 |
+
4 O 58.6170 10.3630 66.2820 O.2 1 ARG -0.3907
|
| 17 |
+
5 CB 60.5210 13.4240 66.4860 C.3 1 ARG 0.0110
|
| 18 |
+
6 CG 60.8680 14.6880 65.7470 C.3 1 ARG -0.0125
|
| 19 |
+
7 CD 62.2960 15.0320 66.0330 C.3 1 ARG 0.0629
|
| 20 |
+
8 NE 62.6810 16.3160 65.4750 N.pl3 1 ARG -0.2723
|
| 21 |
+
9 CZ 63.9400 16.7130 65.3630 C.cat 1 ARG 0.2882
|
| 22 |
+
10 NH1 64.9140 15.9110 65.7660 N.pl3 1 ARG -0.2849
|
| 23 |
+
11 NH2 64.2220 17.9110 64.8660 N.pl3 1 ARG -0.2849
|
| 24 |
+
12 N 60.2580 11.0850 67.6700 N.am 1 LEU -0.2613
|
| 25 |
+
13 CA 60.1210 10.0190 68.6660 C.3 1 LEU 0.1283
|
| 26 |
+
14 C 59.6400 10.6580 69.9710 C.2 1 LEU 0.2037
|
| 27 |
+
15 O 59.5610 9.9950 71.0120 O.2 1 LEU -0.3944
|
| 28 |
+
16 CB 61.4710 9.3040 68.8850 C.3 1 LEU -0.0244
|
| 29 |
+
17 N 59.3050 11.9500 69.8880 N.am 1 SER -0.2616
|
| 30 |
+
18 CA 58.8190 12.7250 71.0330 C.3 1 SER 0.1539
|
| 31 |
+
19 C 57.5900 13.5560 70.6730 C.2 1 SER 0.2062
|
| 32 |
+
20 O 57.0720 13.4690 69.5550 O.2 1 SER -0.3943
|
| 33 |
+
21 CB 59.9170 13.6480 71.5530 C.3 1 SER 0.0843
|
| 34 |
+
22 OG 60.9840 12.9000 72.0970 O.3 1 SER -0.3903
|
| 35 |
+
23 N 57.1190 14.3500 71.6330 N.am 1 ARG -0.2639
|
| 36 |
+
24 CA 55.9400 15.1930 71.4380 C.3 1 ARG 0.1282
|
| 37 |
+
25 C 56.2210 16.6680 71.7160 C.2 1 ARG 0.2036
|
| 38 |
+
26 O 56.9420 17.0120 72.6510 O.2 1 ARG -0.3944
|
| 39 |
+
27 CB 54.7970 14.7060 72.3320 C.3 1 ARG -0.0244
|
| 40 |
+
28 N 55.6370 17.5310 70.8940 N.am 1 LYS -0.2637
|
| 41 |
+
29 CA 55.8090 18.9680 71.0310 C.3 1 LYS 0.1310
|
| 42 |
+
30 C 54.4520 19.6510 70.8960 C.2 1 LYS 0.2040
|
| 43 |
+
31 O 53.4310 18.9870 70.7290 O.2 1 LYS -0.3944
|
| 44 |
+
32 CB 56.7570 19.4850 69.9520 C.3 1 LYS -0.0122
|
| 45 |
+
33 CG 56.2460 19.2710 68.5460 C.3 1 LYS -0.0440
|
| 46 |
+
34 CD 57.0620 20.0400 67.5440 C.3 1 LYS -0.0124
|
| 47 |
+
35 CE 56.4120 19.9950 66.1740 C.3 1 LYS -0.0354
|
| 48 |
+
36 NZ 57.1340 20.8050 65.1610 N.4 1 LYS 0.2185
|
| 49 |
+
37 N 54.4470 20.9790 70.9570 N.am 1 THR -0.2613
|
| 50 |
+
38 CA 53.2090 21.7420 70.8540 C.3 1 THR 0.1565
|
| 51 |
+
39 C 53.0250 22.4300 69.4860 C.2 1 THR 0.2066
|
| 52 |
+
40 O 53.9190 23.1210 68.9850 O.2 1 THR -0.3943
|
| 53 |
+
41 CB 53.1260 22.8060 71.9900 C.3 1 THR 0.0924
|
| 54 |
+
42 OG1 53.5560 22.2200 73.2210 O.3 1 THR -0.3874
|
| 55 |
+
43 CG2 51.6950 23.2940 72.1900 C.3 1 THR -0.0346
|
| 56 |
+
44 N 51.8570 22.2010 68.8850 N.am 1 HIS -0.2618
|
| 57 |
+
45 CA 51.4810 22.7840 67.6000 C.3 1 HIS 0.1421
|
| 58 |
+
46 C 50.3380 23.7220 67.9160 C.2 1 HIS 0.2060
|
| 59 |
+
47 O 49.4420 23.3830 68.6810 O.2 1 HIS -0.3942
|
| 60 |
+
48 CB 50.9640 21.7250 66.6240 C.3 1 HIS 0.0427
|
| 61 |
+
49 CG 51.9040 20.5830 66.3960 C.2 1 HIS 0.0561
|
| 62 |
+
50 ND1 52.1630 20.0790 65.1380 N.pl3 1 HIS -0.2623
|
| 63 |
+
51 CD2 52.6040 19.8130 67.2630 C.2 1 HIS -0.0276
|
| 64 |
+
52 CE1 52.9800 19.0470 65.2400 C.2 1 HIS 0.0875
|
| 65 |
+
53 NE2 53.2630 18.8640 66.5190 N.2 1 HIS -0.3437
|
| 66 |
+
54 N 50.3470 24.8960 67.3160 N.am 1 MET -0.2636
|
| 67 |
+
55 CA 49.2980 25.8520 67.5990 C.3 1 MET 0.1317
|
| 68 |
+
56 C 49.0140 26.7070 66.3810 C.2 1 MET 0.2040
|
| 69 |
+
57 O 49.9240 27.1090 65.6610 O.2 1 MET -0.3944
|
| 70 |
+
58 CB 49.7170 26.7170 68.7910 C.3 1 MET -0.0034
|
| 71 |
+
59 CG 48.8150 27.8920 69.0920 C.3 1 MET -0.0024
|
| 72 |
+
60 SD 49.3430 29.4510 68.3110 S.3 1 MET -0.1639
|
| 73 |
+
61 CE 50.5220 30.1090 69.5620 C.3 1 MET -0.0181
|
| 74 |
+
62 N 47.7340 26.9610 66.1440 N.am 1 TYR -0.2621
|
| 75 |
+
63 CA 47.3000 27.7700 65.0290 C.3 1 TYR 0.1392
|
| 76 |
+
64 C 46.3580 28.8240 65.5600 C.2 1 TYR 0.2082
|
| 77 |
+
65 O 45.3460 28.4930 66.1920 O.2 1 TYR -0.3940
|
| 78 |
+
66 CB 46.5690 26.9140 64.0110 C.3 1 TYR 0.0164
|
| 79 |
+
67 CG 45.7680 27.7300 63.0360 C.ar 1 TYR -0.0493
|
| 80 |
+
68 CD1 44.3930 27.8810 63.1890 C.ar 1 TYR -0.0685
|
| 81 |
+
69 CD2 46.3890 28.3890 61.9740 C.ar 1 TYR -0.0685
|
| 82 |
+
70 CE1 43.6580 28.6680 62.3050 C.ar 1 TYR -0.0398
|
| 83 |
+
71 CE2 45.6650 29.1760 61.0890 C.ar 1 TYR -0.0398
|
| 84 |
+
72 CZ 44.3040 29.3100 61.2600 C.ar 1 TYR 0.0805
|
| 85 |
+
73 OH 43.5890 30.0790 60.3840 O.3 1 TYR -0.3376
|
| 86 |
+
74 N 46.6810 30.1110 65.3290 N.am 1 PRO -0.2497
|
| 87 |
+
75 CA 45.8820 31.2670 65.7660 C.3 1 PRO 0.1338
|
| 88 |
+
76 C 44.7110 31.5340 64.8310 C.2 1 PRO 0.2041
|
| 89 |
+
77 O 44.9050 31.9110 63.6840 O.2 1 PRO -0.3944
|
| 90 |
+
78 CB 46.8930 32.4010 65.7510 C.3 1 PRO -0.0104
|
| 91 |
+
79 CG 47.7770 32.0210 64.5990 C.3 1 PRO -0.0281
|
| 92 |
+
80 CD 47.9880 30.5470 64.8030 C.3 1 PRO 0.0369
|
| 93 |
+
81 N 43.4920 31.3400 65.3170 N.am 1 VAL -0.2635
|
| 94 |
+
82 CA 42.3170 31.5580 64.4810 C.3 1 VAL 0.1332
|
| 95 |
+
83 C 42.0430 33.0430 64.4250 C.2 1 VAL 0.2041
|
| 96 |
+
84 O 41.1690 33.5100 63.7000 O.2 1 VAL -0.3944
|
| 97 |
+
85 CB 41.0970 30.8200 65.0430 C.3 1 VAL -0.0063
|
| 98 |
+
86 CG1 39.9230 30.9840 64.1070 C.3 1 VAL -0.0584
|
| 99 |
+
87 CG2 41.4310 29.3370 65.2290 C.3 1 VAL -0.0584
|
| 100 |
+
88 N 42.8220 33.7660 65.2190 N.am 1 ARG -0.2637
|
| 101 |
+
89 CA 42.7730 35.2190 65.3260 C.3 1 ARG 0.1311
|
| 102 |
+
90 C 44.2320 35.6470 65.2530 C.2 1 ARG 0.2040
|
| 103 |
+
91 O 45.0340 35.3070 66.1290 O.2 1 ARG -0.3944
|
| 104 |
+
92 CB 42.1750 35.6550 66.6730 C.3 1 ARG -0.0092
|
| 105 |
+
93 CG 42.0490 37.1780 66.8430 C.3 1 ARG -0.0156
|
| 106 |
+
94 CD 42.9310 37.7450 67.9700 C.3 1 ARG 0.0627
|
| 107 |
+
95 NE 42.4900 37.3550 69.3130 N.pl3 1 ARG -0.2723
|
| 108 |
+
96 CZ 43.0250 37.8090 70.4460 C.cat 1 ARG 0.2882
|
| 109 |
+
97 NH1 44.0260 38.6750 70.4110 N.pl3 1 ARG -0.2849
|
| 110 |
+
98 NH2 42.5580 37.3980 71.6190 N.pl3 1 ARG -0.2849
|
| 111 |
+
99 N 44.5810 36.3710 64.1970 N.am 1 ASN -0.2616
|
| 112 |
+
100 CA 45.9490 36.8280 64.0150 C.3 1 ASN 0.1476
|
| 113 |
+
101 C 46.3250 37.8910 65.0440 C.2 1 ASN 0.2064
|
| 114 |
+
102 O 45.4910 38.3370 65.8290 O.2 1 ASN -0.3942
|
| 115 |
+
103 CB 46.1230 37.3930 62.6100 C.3 1 ASN 0.0773
|
| 116 |
+
104 CG 45.2490 38.6040 62.3630 C.2 1 ASN 0.1780
|
| 117 |
+
105 OD1 45.2760 39.1870 61.2820 O.2 1 ASN -0.3970
|
| 118 |
+
106 ND2 44.4700 38.9920 63.3670 N.am 1 ASN -0.3007
|
| 119 |
+
107 N 47.5860 38.3030 65.0210 N.am 1 TYR -0.2620
|
| 120 |
+
108 CA 48.0780 39.3080 65.9490 C.3 1 TYR 0.1390
|
| 121 |
+
109 C 47.9370 40.6980 65.3460 C.2 1 TYR 0.2058
|
| 122 |
+
110 O 48.7450 41.5820 65.6150 O.2 1 TYR -0.3942
|
| 123 |
+
111 CB 49.5440 39.0210 66.2810 C.3 1 TYR 0.0163
|
| 124 |
+
112 CG 49.7760 37.6100 66.7780 C.ar 1 TYR -0.0493
|
| 125 |
+
113 CD1 49.7510 36.5250 65.9020 C.ar 1 TYR -0.0685
|
| 126 |
+
114 CD2 49.9620 37.3540 68.1370 C.ar 1 TYR -0.0685
|
| 127 |
+
115 CE1 49.9000 35.2220 66.3710 C.ar 1 TYR -0.0398
|
| 128 |
+
116 CE2 50.1100 36.0600 68.6140 C.ar 1 TYR -0.0398
|
| 129 |
+
117 CZ 50.0770 35.0000 67.7320 C.ar 1 TYR 0.0805
|
| 130 |
+
118 OH 50.2110 33.7230 68.2260 O.3 1 TYR -0.3376
|
| 131 |
+
119 N 46.9030 40.8870 64.5330 N.am 1 SER -0.2614
|
| 132 |
+
120 CA 46.6610 42.1680 63.8790 C.3 1 SER 0.1541
|
| 133 |
+
121 C 47.9090 42.6820 63.1450 C.2 1 SER 0.2088
|
| 134 |
+
122 O 48.3960 43.7810 63.4230 O.2 1 SER -0.3941
|
| 135 |
+
123 CB 46.1870 43.2040 64.9080 C.3 1 SER 0.0843
|
| 136 |
+
124 OG 44.8910 42.8880 65.3920 O.3 1 SER -0.3903
|
| 137 |
+
125 N 48.4360 41.8870 62.1910 N.am 1 PRO -0.2484
|
| 138 |
+
126 CA 49.6240 42.2280 61.3970 C.3 1 PRO 0.1448
|
| 139 |
+
127 C 49.4520 43.4460 60.4880 C.2 1 PRO 0.2573
|
| 140 |
+
128 O 48.3420 44.0170 60.4680 O.2 1 PRO -0.3680
|
| 141 |
+
129 CB 49.8810 40.9510 60.5980 C.3 1 PRO -0.0090
|
| 142 |
+
130 CG 48.5200 40.3760 60.4300 C.3 1 PRO -0.0280
|
| 143 |
+
131 CD 47.9370 40.5530 61.8120 C.3 1 PRO 0.0371
|
| 144 |
+
132 O1 50.4589 43.8854 59.7383 O.3 1 PRO -0.2910
|
| 145 |
+
133 H1 58.7362 13.7707 64.5280 H 1 ARG 0.2015
|
| 146 |
+
134 H2 57.9178 13.2937 65.8741 H 1 ARG 0.2015
|
| 147 |
+
135 H3 58.0173 12.2906 64.5728 H 1 ARG 0.2015
|
| 148 |
+
136 H4 60.3968 12.0622 64.8307 H 1 ARG 0.1098
|
| 149 |
+
137 H5 61.4577 12.9662 66.8366 H 1 ARG 0.0347
|
| 150 |
+
138 H6 59.8989 13.6953 67.3517 H 1 ARG 0.0347
|
| 151 |
+
139 H7 60.2150 15.5061 66.0851 H 1 ARG 0.0302
|
| 152 |
+
140 H8 60.7333 14.5342 64.6662 H 1 ARG 0.0302
|
| 153 |
+
141 H9 62.9402 14.2521 65.6007 H 1 ARG 0.0689
|
| 154 |
+
142 H10 62.4397 15.0638 67.1231 H 1 ARG 0.0689
|
| 155 |
+
143 H11 61.9376 16.9504 65.1497 H 1 ARG 0.2642
|
| 156 |
+
144 H12 65.8958 16.2111 65.6829 H 1 ARG 0.2615
|
| 157 |
+
145 H13 64.6896 14.9872 66.1625 H 1 ARG 0.2615
|
| 158 |
+
146 H14 63.4612 18.5312 64.5539 H 1 ARG 0.2615
|
| 159 |
+
147 H15 65.2017 18.2205 64.7924 H 1 ARG 0.2615
|
| 160 |
+
148 H16 60.9650 11.7773 67.8147 H 1 LEU 0.1884
|
| 161 |
+
149 H17 59.3786 9.2850 68.3194 H 1 LEU 0.0797
|
| 162 |
+
150 H18 61.3473 8.5087 69.6348 H 1 LEU 0.0277
|
| 163 |
+
151 H19 62.2171 10.0300 69.2403 H 1 LEU 0.0277
|
| 164 |
+
152 H20 61.8109 8.8636 67.9361 H 1 LEU 0.0277
|
| 165 |
+
153 H21 59.3901 12.4087 69.0035 H 1 SER 0.1884
|
| 166 |
+
154 H22 58.5414 12.0216 71.8318 H 1 SER 0.0823
|
| 167 |
+
155 H23 59.4996 14.3012 72.3335 H 1 SER 0.0606
|
| 168 |
+
156 H24 60.2942 14.2633 70.7229 H 1 SER 0.0606
|
| 169 |
+
157 H25 61.6553 13.4926 72.4142 H 1 SER 0.2097
|
| 170 |
+
158 H26 57.5871 14.3704 72.5165 H 1 ARG 0.1883
|
| 171 |
+
159 H27 55.6262 15.0993 70.3879 H 1 ARG 0.0797
|
| 172 |
+
160 H28 53.9146 15.3448 72.1795 H 1 ARG 0.0277
|
| 173 |
+
161 H29 55.1086 14.7566 73.3857 H 1 ARG 0.0277
|
| 174 |
+
162 H30 54.5463 13.6667 72.0732 H 1 ARG 0.0277
|
| 175 |
+
163 H31 55.0597 17.1812 70.1562 H 1 LYS 0.1883
|
| 176 |
+
164 H32 56.2323 19.1909 72.0215 H 1 LYS 0.0800
|
| 177 |
+
165 H33 57.7197 18.9631 70.0555 H 1 LYS 0.0312
|
| 178 |
+
166 H34 56.9061 20.5637 70.1076 H 1 LYS 0.0312
|
| 179 |
+
167 H35 55.2002 19.6074 68.4899 H 1 LYS 0.0269
|
| 180 |
+
168 H36 56.2998 18.1992 68.3046 H 1 LYS 0.0269
|
| 181 |
+
169 H37 58.0671 19.5975 67.4813 H 1 LYS 0.0317
|
| 182 |
+
170 H38 57.1421 21.0871 67.8712 H 1 LYS 0.0317
|
| 183 |
+
171 H39 55.3845 20.3779 66.2610 H 1 LYS 0.0813
|
| 184 |
+
172 H40 56.3861 18.9496 65.8328 H 1 LYS 0.0813
|
| 185 |
+
173 H41 56.6581 20.7369 64.2750 H 1 LYS 0.1994
|
| 186 |
+
174 H42 58.0760 20.4596 65.0638 H 1 LYS 0.1994
|
| 187 |
+
175 H43 57.1582 21.7685 65.4562 H 1 LYS 0.1994
|
| 188 |
+
176 H44 55.3123 21.4658 71.0763 H 1 THR 0.1884
|
| 189 |
+
177 H45 52.3759 21.0357 70.9849 H 1 THR 0.0826
|
| 190 |
+
178 H46 53.7728 23.6582 71.7344 H 1 THR 0.0639
|
| 191 |
+
179 H47 54.4475 21.9058 73.1264 H 1 THR 0.2101
|
| 192 |
+
180 H48 51.6720 24.0417 72.9965 H 1 THR 0.0257
|
| 193 |
+
181 H49 51.0519 22.4435 72.4602 H 1 THR 0.0257
|
| 194 |
+
182 H50 51.3290 23.7489 71.2577 H 1 THR 0.0257
|
| 195 |
+
183 H51 51.2024 21.5967 69.3393 H 1 HIS 0.1885
|
| 196 |
+
184 H52 52.3312 23.3225 67.1558 H 1 HIS 0.0824
|
| 197 |
+
185 H53 50.7738 22.2124 65.6564 H 1 HIS 0.0491
|
| 198 |
+
186 H54 50.0218 21.3207 67.0224 H 1 HIS 0.0491
|
| 199 |
+
187 H55 51.7790 20.4499 64.2571 H 1 HIS 0.2386
|
| 200 |
+
188 H56 52.6381 19.9249 68.3457 H 1 HIS 0.0324
|
| 201 |
+
189 H57 53.3568 18.4483 64.4120 H 1 HIS 0.1149
|
| 202 |
+
190 H58 51.0745 25.1245 66.6691 H 1 MET 0.1883
|
| 203 |
+
191 H59 48.3806 25.3056 67.8631 H 1 MET 0.0800
|
| 204 |
+
192 H60 50.7254 27.1072 68.5887 H 1 MET 0.0320
|
| 205 |
+
193 H61 49.7448 26.0740 69.6831 H 1 MET 0.0320
|
| 206 |
+
194 H62 48.7932 28.0411 70.1816 H 1 MET 0.0378
|
| 207 |
+
195 H63 47.8029 27.6516 68.7345 H 1 MET 0.0378
|
| 208 |
+
196 H64 50.9279 31.0701 69.2134 H 1 MET 0.0340
|
| 209 |
+
197 H65 51.3450 29.3928 69.7026 H 1 MET 0.0340
|
| 210 |
+
198 H66 49.9977 30.2574 70.5176 H 1 MET 0.0340
|
| 211 |
+
199 H67 47.0447 26.5787 66.7594 H 1 TYR 0.1885
|
| 212 |
+
200 H68 48.1695 28.2467 64.5530 H 1 TYR 0.0821
|
| 213 |
+
201 H69 45.8876 26.2359 64.5457 H 1 TYR 0.0453
|
| 214 |
+
202 H70 47.3092 26.3236 63.4511 H 1 TYR 0.0453
|
| 215 |
+
203 H71 43.8874 27.3798 64.0065 H 1 TYR 0.0530
|
| 216 |
+
204 H72 47.4592 28.2841 61.8374 H 1 TYR 0.0530
|
| 217 |
+
205 H73 42.5873 28.7776 62.4336 H 1 TYR 0.0525
|
| 218 |
+
206 H74 46.1656 29.6807 60.2706 H 1 TYR 0.0525
|
| 219 |
+
207 H75 42.6723 30.0721 60.6335 H 1 TYR 0.2458
|
| 220 |
+
208 H76 45.4946 31.1076 66.7831 H 1 PRO 0.0802
|
| 221 |
+
209 H77 47.4603 32.4423 66.6925 H 1 PRO 0.0313
|
| 222 |
+
210 H78 46.4031 33.3701 65.5752 H 1 PRO 0.0313
|
| 223 |
+
211 H79 47.2802 32.2195 63.6379 H 1 PRO 0.0287
|
| 224 |
+
212 H80 48.7319 32.5657 64.6376 H 1 PRO 0.0287
|
| 225 |
+
213 H81 48.2233 30.0434 63.8538 H 1 PRO 0.0524
|
| 226 |
+
214 H82 48.7927 30.3567 65.5284 H 1 PRO 0.0524
|
| 227 |
+
215 H83 43.3778 31.0417 66.2646 H 1 VAL 0.1883
|
| 228 |
+
216 H84 42.5212 31.1858 63.4662 H 1 VAL 0.0802
|
| 229 |
+
217 H85 40.8357 31.2516 66.0204 H 1 VAL 0.0343
|
| 230 |
+
218 H86 39.0511 30.4523 64.5158 H 1 VAL 0.0234
|
| 231 |
+
219 H87 40.1783 30.5664 63.1219 H 1 VAL 0.0234
|
| 232 |
+
220 H88 39.6845 32.0526 64.0017 H 1 VAL 0.0234
|
| 233 |
+
221 H89 42.2870 29.2369 65.9126 H 1 VAL 0.0234
|
| 234 |
+
222 H90 41.6857 28.8935 64.2551 H 1 VAL 0.0234
|
| 235 |
+
223 H91 40.5603 28.8154 65.6530 H 1 VAL 0.0234
|
| 236 |
+
224 H92 43.4894 33.2803 65.7835 H 1 ARG 0.1883
|
| 237 |
+
225 H93 42.1894 35.6534 64.5010 H 1 ARG 0.0800
|
| 238 |
+
226 H94 42.8193 35.2703 67.4773 H 1 ARG 0.0313
|
| 239 |
+
227 H95 41.1716 35.2135 66.7641 H 1 ARG 0.0313
|
| 240 |
+
228 H96 40.9993 37.4176 67.0684 H 1 ARG 0.0301
|
| 241 |
+
229 H97 42.3401 37.6592 65.8976 H 1 ARG 0.0301
|
| 242 |
+
230 H98 42.9162 38.8429 67.9043 H 1 ARG 0.0689
|
| 243 |
+
231 H99 43.9591 37.3827 67.8227 H 1 ARG 0.0689
|
| 244 |
+
232 H100 41.7125 36.6833 69.3857 H 1 ARG 0.2642
|
| 245 |
+
233 H101 44.4366 39.0233 71.2891 H 1 ARG 0.2615
|
| 246 |
+
234 H102 44.3941 39.0003 69.5057 H 1 ARG 0.2615
|
| 247 |
+
235 H103 41.7796 36.7245 71.6561 H 1 ARG 0.2615
|
| 248 |
+
236 H104 42.9741 37.7527 72.4919 H 1 ARG 0.2615
|
| 249 |
+
237 H105 43.8900 36.6066 63.5136 H 1 ASN 0.1885
|
| 250 |
+
238 H106 46.6234 35.9678 64.1385 H 1 ASN 0.0826
|
| 251 |
+
239 H107 45.8601 36.6129 61.8804 H 1 ASN 0.0551
|
| 252 |
+
240 H108 47.1753 37.6830 62.4736 H 1 ASN 0.0551
|
| 253 |
+
241 H109 43.8723 39.7863 63.2580 H 1 ASN 0.1814
|
| 254 |
+
242 H110 44.4814 38.4897 64.2316 H 1 ASN 0.1814
|
| 255 |
+
243 H111 48.2140 37.9122 64.3481 H 1 TYR 0.1885
|
| 256 |
+
244 H112 47.4855 39.2609 66.8746 H 1 TYR 0.0821
|
| 257 |
+
245 H113 49.8704 39.7247 67.0609 H 1 TYR 0.0453
|
| 258 |
+
246 H114 50.1452 39.1753 65.3728 H 1 TYR 0.0453
|
| 259 |
+
247 H115 49.6136 36.6983 64.8408 H 1 TYR 0.0530
|
| 260 |
+
248 H116 49.9914 38.1834 68.8343 H 1 TYR 0.0530
|
| 261 |
+
249 H117 49.8781 34.3871 65.6799 H 1 TYR 0.0525
|
| 262 |
+
250 H118 50.2508 35.8827 69.6741 H 1 TYR 0.0525
|
| 263 |
+
251 H119 50.1693 33.1012 67.5089 H 1 TYR 0.2458
|
| 264 |
+
252 H120 46.2727 40.1291 64.3648 H 1 SER 0.1884
|
| 265 |
+
253 H121 45.8627 42.0262 63.1356 H 1 SER 0.0823
|
| 266 |
+
254 H122 46.1611 44.1959 64.4333 H 1 SER 0.0606
|
| 267 |
+
255 H123 46.8917 43.2199 65.7525 H 1 SER 0.0606
|
| 268 |
+
256 H124 44.6223 43.5431 66.0254 H 1 SER 0.2097
|
| 269 |
+
257 H125 50.4705 42.4283 62.0703 H 1 PRO 0.0818
|
| 270 |
+
258 H126 50.5342 40.2625 61.1540 H 1 PRO 0.0314
|
| 271 |
+
259 H127 50.3354 41.1805 59.6229 H 1 PRO 0.0314
|
| 272 |
+
260 H128 47.9410 40.9308 59.6770 H 1 PRO 0.0287
|
| 273 |
+
261 H129 48.5661 39.3138 60.1477 H 1 PRO 0.0287
|
| 274 |
+
262 H130 46.8375 40.5306 61.7870 H 1 PRO 0.0524
|
| 275 |
+
263 H131 48.3040 39.7789 62.5019 H 1 PRO 0.0524
|
| 276 |
+
264 H132 50.6647 44.7809 59.9797 H 1 PRO 0.2540
|
| 277 |
+
@<TRIPOS>BOND
|
| 278 |
+
1 2 1 1
|
| 279 |
+
2 2 5 1
|
| 280 |
+
3 3 2 1
|
| 281 |
+
4 3 4 2
|
| 282 |
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5 5 6 1
|
| 283 |
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6 6 7 1
|
| 284 |
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7 7 8 1
|
| 285 |
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8 8 9 ar
|
| 286 |
+
9 9 11 ar
|
| 287 |
+
10 9 10 ar
|
| 288 |
+
11 13 12 1
|
| 289 |
+
12 13 16 1
|
| 290 |
+
13 14 13 1
|
| 291 |
+
14 14 15 2
|
| 292 |
+
15 12 3 am
|
| 293 |
+
16 18 17 1
|
| 294 |
+
17 18 21 1
|
| 295 |
+
18 19 18 1
|
| 296 |
+
19 19 20 2
|
| 297 |
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20 21 22 1
|
| 298 |
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21 17 14 am
|
| 299 |
+
22 24 23 1
|
| 300 |
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23 24 27 1
|
| 301 |
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|
| 302 |
+
25 25 26 2
|
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+
26 23 19 am
|
| 304 |
+
27 29 28 1
|
| 305 |
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28 29 32 1
|
| 306 |
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29 30 29 1
|
| 307 |
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30 30 31 2
|
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|
| 309 |
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|
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|
| 311 |
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34 35 36 1
|
| 312 |
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35 28 25 am
|
| 313 |
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36 38 37 1
|
| 314 |
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37 38 41 1
|
| 315 |
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38 39 38 1
|
| 316 |
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39 39 40 2
|
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|
| 318 |
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41 41 42 1
|
| 319 |
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42 37 30 am
|
| 320 |
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43 45 44 1
|
| 321 |
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|
| 322 |
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|
| 323 |
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|
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|
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|
| 326 |
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|
| 327 |
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|
| 328 |
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51 53 52 2
|
| 329 |
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52 50 52 1
|
| 330 |
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53 44 39 am
|
| 331 |
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54 55 54 1
|
| 332 |
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55 55 58 1
|
| 333 |
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56 56 55 1
|
| 334 |
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57 56 57 2
|
| 335 |
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58 58 59 1
|
| 336 |
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|
| 337 |
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|
| 338 |
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61 54 46 am
|
| 339 |
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|
| 340 |
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|
| 341 |
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|
| 342 |
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|
| 343 |
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|
| 344 |
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|
| 345 |
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68 67 69 ar
|
| 346 |
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69 69 71 ar
|
| 347 |
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70 71 72 ar
|
| 348 |
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71 72 73 1
|
| 349 |
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72 70 72 ar
|
| 350 |
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73 68 70 ar
|
| 351 |
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74 62 56 am
|
| 352 |
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|
| 353 |
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|
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| 375 |
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|
| 376 |
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|
| 377 |
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100 88 83 am
|
| 378 |
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101 100 99 1
|
| 379 |
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|
| 384 |
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|
| 386 |
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| 387 |
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|
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| 392 |
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|
| 394 |
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|
| 395 |
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|
| 397 |
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|
| 398 |
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121 107 101 am
|
| 399 |
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|
| 400 |
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|
| 401 |
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|
| 402 |
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|
| 405 |
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|
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| 408 |
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|
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|
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|
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| 416 |
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|
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|
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|
| 544 |
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267 131 263 1
|
| 545 |
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268 132 264 1
|
| 546 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 547 |
+
1 ARG 1
|
| 548 |
+
|
2emt/2emt_ligand.sdf
ADDED
|
@@ -0,0 +1,532 @@
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| 1 |
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2emt_ligand
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|
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| 530 |
+
132261 1 0 0 0
|
| 531 |
+
M END
|
| 532 |
+
$$$$
|
2emt/2emt_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
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2emt/2emt_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
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|
2lct/2lct_ligand.mol2
ADDED
|
@@ -0,0 +1,417 @@
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|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:13:08 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
2lct_ligand
|
| 7 |
+
199 202 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 N 8.3760 3.1400 18.0930 N.4 1 ASP 0.2391
|
| 14 |
+
2 CA 7.0130 2.9350 17.5220 C.3 1 ASP 0.0764
|
| 15 |
+
3 C 6.8470 3.8130 16.2790 C.2 1 ASP 0.2285
|
| 16 |
+
4 O 6.6310 3.3090 15.1730 O.2 1 ASP -0.3906
|
| 17 |
+
5 CB 5.9580 3.3110 18.5770 C.3 1 ASP 0.0607
|
| 18 |
+
6 CG 6.4520 4.4710 19.4360 C.2 1 ASP 0.0425
|
| 19 |
+
7 OD1 7.2660 5.2390 18.9470 O.co2 1 ASP -0.5686
|
| 20 |
+
8 OD2 6.0210 4.5680 20.5690 O.co2 1 ASP -0.5686
|
| 21 |
+
9 N 6.9490 5.1250 16.4810 N.am 1 THR -0.2585
|
| 22 |
+
10 CA 6.8060 6.1010 15.3930 C.3 1 THR 0.1566
|
| 23 |
+
11 C 7.5860 5.7050 14.1340 C.2 1 THR 0.2065
|
| 24 |
+
12 O 7.3320 6.2470 13.0590 O.2 1 THR -0.3943
|
| 25 |
+
13 CB 7.2730 7.4850 15.8590 C.3 1 THR 0.0924
|
| 26 |
+
14 OG1 7.2890 8.3700 14.7480 O.3 1 THR -0.3874
|
| 27 |
+
15 CG2 8.6820 7.3960 16.4500 C.3 1 THR -0.0346
|
| 28 |
+
16 N 8.5350 4.7830 14.2640 N.am 1 GLU -0.2635
|
| 29 |
+
17 CA 9.3300 4.3510 13.1090 C.3 1 GLU 0.1325
|
| 30 |
+
18 C 8.5900 3.2820 12.2980 C.2 1 GLU 0.2040
|
| 31 |
+
19 O 8.8980 3.0570 11.1250 O.2 1 GLU -0.3944
|
| 32 |
+
20 CB 10.6810 3.7800 13.5670 C.3 1 GLU -0.0008
|
| 33 |
+
21 CG 11.1690 4.5060 14.8270 C.3 1 GLU 0.0044
|
| 34 |
+
22 CD 10.5470 3.8770 16.0670 C.2 1 GLU 0.0350
|
| 35 |
+
23 OE1 10.9880 2.8120 16.4610 O.co2 1 GLU -0.5690
|
| 36 |
+
24 OE2 9.6190 4.4600 16.5980 O.co2 1 GLU -0.5690
|
| 37 |
+
25 N 7.6240 2.6160 12.9290 N.am 1 VAL -0.2635
|
| 38 |
+
26 CA 6.8660 1.5580 12.2560 C.3 1 VAL 0.1333
|
| 39 |
+
27 C 5.3940 1.9510 12.0820 C.2 1 VAL 0.2044
|
| 40 |
+
28 O 4.9440 2.9510 12.6380 O.2 1 VAL -0.3944
|
| 41 |
+
29 CB 6.9860 0.2620 13.0740 C.3 1 VAL -0.0063
|
| 42 |
+
30 CG1 5.7710 0.0950 13.9930 C.3 1 VAL -0.0584
|
| 43 |
+
31 CG2 7.0760 -0.9380 12.1270 C.3 1 VAL -0.0584
|
| 44 |
+
32 N 4.6550 1.1580 11.3040 N.am 1 PTR -0.2607
|
| 45 |
+
33 CA 3.2280 1.4260 11.0570 C.3 1 PTR 0.1468
|
| 46 |
+
34 C 2.4350 1.3390 12.3610 C.2 1 PTR 0.2074
|
| 47 |
+
35 O 1.8270 0.3080 12.6750 O.2 1 PTR -0.3941
|
| 48 |
+
36 CB 2.6590 0.4240 10.0360 C.3 1 PTR 0.0400
|
| 49 |
+
37 CG 3.6830 -0.6450 9.7750 C.ar 1 PTR -0.0004
|
| 50 |
+
38 CD1 3.9580 -1.6010 10.7580 C.ar 1 PTR -0.0239
|
| 51 |
+
39 CD2 4.3840 -0.6580 8.5670 C.ar 1 PTR -0.0239
|
| 52 |
+
40 CE1 4.9380 -2.5680 10.5330 C.ar 1 PTR 0.0115
|
| 53 |
+
41 CE2 5.3580 -1.6330 8.3390 C.ar 1 PTR 0.0115
|
| 54 |
+
42 CZ 5.6350 -2.5830 9.3230 C.ar 1 PTR 0.1728
|
| 55 |
+
43 OH 6.6210 -3.5220 9.1110 O.3 1 PTR -0.2040
|
| 56 |
+
44 P 8.1780 -3.0550 9.2860 P.3 1 PTR 0.1348
|
| 57 |
+
45 O1P 8.4020 -1.5420 9.1930 O.co2 1 PTR -0.6653
|
| 58 |
+
46 O2P 8.9370 -3.7110 8.1390 O.co2 1 PTR -0.6653
|
| 59 |
+
47 O3P 8.7490 -3.5760 10.6060 O.co2 1 PTR -0.6653
|
| 60 |
+
48 N 2.4490 2.4360 13.1010 N.am 1 GLU -0.2634
|
| 61 |
+
49 CA 1.7470 2.5380 14.3780 C.3 1 GLU 0.1325
|
| 62 |
+
50 C 0.2360 2.3350 14.2120 C.2 1 GLU 0.2041
|
| 63 |
+
51 O -0.5630 3.0640 14.7990 O.2 1 GLU -0.3944
|
| 64 |
+
52 CB 2.0250 3.9220 14.9820 C.3 1 GLU -0.0008
|
| 65 |
+
53 CG 1.5560 5.0240 14.0110 C.3 1 GLU 0.0044
|
| 66 |
+
54 CD 2.5970 5.2690 12.9190 C.2 1 GLU 0.0350
|
| 67 |
+
55 OE1 2.5630 4.5620 11.9240 O.co2 1 GLU -0.5690
|
| 68 |
+
56 OE2 3.4200 6.1590 13.0910 O.co2 1 GLU -0.5690
|
| 69 |
+
57 N -0.1470 1.3390 13.4180 N.am 1 SER -0.2616
|
| 70 |
+
58 CA -1.5640 1.0470 13.1850 C.3 1 SER 0.1541
|
| 71 |
+
59 C -2.3790 2.3390 13.0550 C.2 1 SER 0.2087
|
| 72 |
+
60 O -3.2610 2.6130 13.8770 O.2 1 SER -0.3941
|
| 73 |
+
61 CB -2.1150 0.1980 14.3380 C.3 1 SER 0.0843
|
| 74 |
+
62 OG -3.5190 0.4010 14.4470 O.3 1 SER -0.3903
|
| 75 |
+
63 N -2.1050 3.1320 12.0500 N.am 1 PRO -0.2498
|
| 76 |
+
64 CA -2.8330 4.4160 11.8250 C.3 1 PRO 0.1338
|
| 77 |
+
65 C -4.3500 4.2240 11.7750 C.2 1 PRO 0.2043
|
| 78 |
+
66 O -5.0880 4.8210 12.5620 O.2 1 PRO -0.3944
|
| 79 |
+
67 CB -2.2970 4.9140 10.4750 C.3 1 PRO -0.0104
|
| 80 |
+
68 CG -0.9800 4.2370 10.2940 C.3 1 PRO -0.0281
|
| 81 |
+
69 CD -1.0750 2.8970 11.0230 C.3 1 PRO 0.0369
|
| 82 |
+
70 N -4.8040 3.3960 10.8370 N.am 1 PTR -0.2607
|
| 83 |
+
71 CA -6.2340 3.1380 10.6690 C.3 1 PTR 0.1468
|
| 84 |
+
72 C -6.5040 1.6460 10.5140 C.2 1 PTR 0.2074
|
| 85 |
+
73 O -5.7460 0.9380 9.8510 O.2 1 PTR -0.3941
|
| 86 |
+
74 CB -6.7470 3.8750 9.4280 C.3 1 PTR 0.0400
|
| 87 |
+
75 CG -5.8790 5.0820 9.1670 C.ar 1 PTR -0.0004
|
| 88 |
+
76 CD1 -5.1830 5.2090 7.9570 C.ar 1 PTR -0.0239
|
| 89 |
+
77 CD2 -5.7640 6.0720 10.1460 C.ar 1 PTR -0.0239
|
| 90 |
+
78 CE1 -4.3780 6.3360 7.7320 C.ar 1 PTR 0.0115
|
| 91 |
+
79 CE2 -4.9610 7.1900 9.9210 C.ar 1 PTR 0.0115
|
| 92 |
+
80 CZ -4.2690 7.3240 8.7170 C.ar 1 PTR 0.1728
|
| 93 |
+
81 OH -3.4890 8.4470 8.4970 O.3 1 PTR -0.2040
|
| 94 |
+
82 P -4.1670 9.9180 8.7380 P.3 1 PTR 0.1348
|
| 95 |
+
83 O1P -3.6520 10.9990 7.7820 O.co2 1 PTR -0.6653
|
| 96 |
+
84 O2P -3.8200 10.3020 10.1840 O.co2 1 PTR -0.6653
|
| 97 |
+
85 O3P -5.6890 9.8190 8.6190 O.co2 1 PTR -0.6653
|
| 98 |
+
86 N -7.5950 1.1810 11.1170 N.am 1 ALA -0.2638
|
| 99 |
+
87 CA -7.9660 -0.2300 11.0310 C.3 1 ALA 0.1282
|
| 100 |
+
88 C -9.1210 -0.5500 11.9790 C.2 1 ALA 0.2037
|
| 101 |
+
89 O -10.2930 -0.5390 11.5820 O.2 1 ALA -0.3944
|
| 102 |
+
90 CB -6.7570 -1.1100 11.3670 C.3 1 ALA -0.0244
|
| 103 |
+
91 N -8.7860 -0.8320 13.2320 N.am 1 ASP -0.2622
|
| 104 |
+
92 CA -9.7970 -1.1520 14.2290 C.3 1 ASP 0.1425
|
| 105 |
+
93 C -9.5500 -0.3730 15.5320 C.2 1 ASP 0.2081
|
| 106 |
+
94 O -9.5030 -0.9570 16.6170 O.2 1 ASP -0.3941
|
| 107 |
+
95 CB -9.7860 -2.6670 14.4880 C.3 1 ASP 0.0406
|
| 108 |
+
96 CG -9.9490 -3.4270 13.1730 C.2 1 ASP 0.0393
|
| 109 |
+
97 OD1 -11.0850 -3.6290 12.7660 O.co2 1 ASP -0.5688
|
| 110 |
+
98 OD2 -8.9420 -3.7890 12.5850 O.co2 1 ASP -0.5688
|
| 111 |
+
99 N -9.4000 0.9320 15.4420 N.am 1 PRO -0.2497
|
| 112 |
+
100 CA -9.1630 1.8040 16.6280 C.3 1 PRO 0.1337
|
| 113 |
+
101 C -10.4740 2.1620 17.3310 C.2 1 PRO 0.2035
|
| 114 |
+
102 O -11.4070 2.6440 16.6870 O.2 1 PRO -0.3944
|
| 115 |
+
103 CB -8.5140 3.0480 16.0180 C.3 1 PRO -0.0104
|
| 116 |
+
104 CG -9.0970 3.1540 14.6490 C.3 1 PRO -0.0281
|
| 117 |
+
105 CD -9.4490 1.7290 14.2020 C.3 1 PRO 0.0369
|
| 118 |
+
106 N -10.5260 1.9240 18.6460 N.am 1 GLU -0.2694
|
| 119 |
+
107 CA -11.7200 2.2200 19.4470 C.3 1 GLU 0.0959
|
| 120 |
+
108 C -12.8700 1.2550 19.1200 C.2 1 GLU 0.0602
|
| 121 |
+
109 O -13.0200 0.8930 17.9620 O.co2 1 GLU -0.5666
|
| 122 |
+
110 CB -12.1770 3.6720 19.2240 C.3 1 GLU -0.0064
|
| 123 |
+
111 CG -11.2340 4.6430 19.9510 C.3 1 GLU 0.0038
|
| 124 |
+
112 CD -10.0590 5.0170 19.0520 C.2 1 GLU 0.0350
|
| 125 |
+
113 OE1 -10.2100 5.9370 18.2650 O.co2 1 GLU -0.5690
|
| 126 |
+
114 OE2 -9.0230 4.3830 19.1700 O.co2 1 GLU -0.5690
|
| 127 |
+
115 OXT -13.5830 0.8870 20.0400 O.co2 1 GLU -0.5666
|
| 128 |
+
116 H 9.0768 2.8912 17.3948 H 1 ASP 0.2016
|
| 129 |
+
117 H 8.4893 4.1189 18.3563 H 1 ASP 0.2016
|
| 130 |
+
118 H 8.4905 2.5496 18.9168 H 1 ASP 0.2016
|
| 131 |
+
119 H 6.8823 1.8899 17.2415 H 1 ASP 0.1117
|
| 132 |
+
120 H 5.7747 2.4485 19.2178 H 1 ASP 0.0512
|
| 133 |
+
121 H 5.0410 3.6111 18.0698 H 1 ASP 0.0512
|
| 134 |
+
122 H 7.1330 5.4644 17.4251 H 1 THR 0.1885
|
| 135 |
+
123 H 5.7477 6.1245 15.1332 H 1 THR 0.0826
|
| 136 |
+
124 H 6.5884 7.8537 16.6229 H 1 THR 0.0639
|
| 137 |
+
125 H 7.8917 8.0334 14.0808 H 1 THR 0.2101
|
| 138 |
+
126 H 8.6751 6.7156 17.3016 H 1 THR 0.0257
|
| 139 |
+
127 H 9.3700 7.0234 15.6911 H 1 THR 0.0257
|
| 140 |
+
128 H 9.0008 8.3858 16.7767 H 1 THR 0.0257
|
| 141 |
+
129 H 8.7129 4.3702 15.1796 H 1 GLU 0.1883
|
| 142 |
+
130 H 9.4944 5.2264 12.4808 H 1 GLU 0.0801
|
| 143 |
+
131 H 11.4131 3.9187 12.7714 H 1 GLU 0.0330
|
| 144 |
+
132 H 10.5605 2.7203 13.7921 H 1 GLU 0.0330
|
| 145 |
+
133 H 10.8758 5.5544 14.7721 H 1 GLU 0.0433
|
| 146 |
+
134 H 12.2541 4.4236 14.8899 H 1 GLU 0.0433
|
| 147 |
+
135 H 7.4080 2.8469 13.8988 H 1 VAL 0.1883
|
| 148 |
+
136 H 7.2798 1.4044 11.2594 H 1 VAL 0.0802
|
| 149 |
+
137 H 7.8869 0.3170 13.6851 H 1 VAL 0.0343
|
| 150 |
+
138 H 5.7146 0.9425 14.6762 H 1 VAL 0.0234
|
| 151 |
+
139 H 4.8641 0.0518 13.3899 H 1 VAL 0.0234
|
| 152 |
+
140 H 5.8732 -0.8277 14.5643 H 1 VAL 0.0234
|
| 153 |
+
141 H 6.1783 -0.9806 11.5102 H 1 VAL 0.0234
|
| 154 |
+
142 H 7.9526 -0.8301 11.4882 H 1 VAL 0.0234
|
| 155 |
+
143 H 7.1609 -1.8545 12.7109 H 1 VAL 0.0234
|
| 156 |
+
144 H 5.0899 0.3445 10.8687 H 1 PTR 0.1886
|
| 157 |
+
145 H 3.1367 2.4338 10.6520 H 1 PTR 0.0840
|
| 158 |
+
146 H 2.4230 0.9414 9.1061 H 1 PTR 0.0584
|
| 159 |
+
147 H 1.7496 -0.0276 10.4323 H 1 PTR 0.0584
|
| 160 |
+
148 H 3.4074 -1.5906 11.6986 H 1 PTR 0.0703
|
| 161 |
+
149 H 4.1715 0.0909 7.8040 H 1 PTR 0.0703
|
| 162 |
+
150 H 5.1592 -3.3102 11.3000 H 1 PTR 0.0736
|
| 163 |
+
151 H 5.9008 -1.6518 7.3940 H 1 PTR 0.0736
|
| 164 |
+
152 H 2.9722 3.2447 12.7654 H 1 GLU 0.1883
|
| 165 |
+
153 H 2.1108 1.7522 15.0400 H 1 GLU 0.0801
|
| 166 |
+
154 H 3.0956 4.0291 15.1563 H 1 GLU 0.0330
|
| 167 |
+
155 H 1.4833 4.0184 15.9229 H 1 GLU 0.0330
|
| 168 |
+
156 H 1.4129 5.9475 14.5720 H 1 GLU 0.0433
|
| 169 |
+
157 H 0.6251 4.7048 13.5422 H 1 GLU 0.0433
|
| 170 |
+
158 H 0.5618 0.7654 12.9609 H 1 SER 0.1884
|
| 171 |
+
159 H -1.6503 0.4936 12.2499 H 1 SER 0.0823
|
| 172 |
+
160 H -1.6317 0.4926 15.2695 H 1 SER 0.0606
|
| 173 |
+
161 H -1.9141 -0.8553 14.1421 H 1 SER 0.0606
|
| 174 |
+
162 H -3.6946 1.3289 14.6196 H 1 SER 0.2097
|
| 175 |
+
163 H -2.6675 5.1225 12.6384 H 1 PRO 0.0802
|
| 176 |
+
164 H -2.1931 5.9990 10.4625 H 1 PRO 0.0313
|
| 177 |
+
165 H -2.9827 4.6772 9.6614 H 1 PRO 0.0313
|
| 178 |
+
166 H -0.1707 4.8445 10.6992 H 1 PRO 0.0287
|
| 179 |
+
167 H -0.7593 4.0905 9.2367 H 1 PRO 0.0287
|
| 180 |
+
168 H -1.3339 2.0764 10.3538 H 1 PRO 0.0524
|
| 181 |
+
169 H -0.1219 2.5881 11.4523 H 1 PRO 0.0524
|
| 182 |
+
170 H -4.1385 2.9300 10.2203 H 1 PTR 0.1886
|
| 183 |
+
171 H -6.7532 3.4964 11.5578 H 1 PTR 0.0840
|
| 184 |
+
172 H -7.7755 4.1954 9.5942 H 1 PTR 0.0584
|
| 185 |
+
173 H -6.7104 3.2074 8.5672 H 1 PTR 0.0584
|
| 186 |
+
174 H -5.2668 4.4353 7.1938 H 1 PTR 0.0703
|
| 187 |
+
175 H -6.3031 5.9705 11.0879 H 1 PTR 0.0703
|
| 188 |
+
176 H -3.8381 6.4418 6.7910 H 1 PTR 0.0736
|
| 189 |
+
177 H -4.8740 7.9604 10.6872 H 1 PTR 0.0736
|
| 190 |
+
178 H -8.1837 1.8215 11.6495 H 1 ALA 0.1883
|
| 191 |
+
179 H -8.2915 -0.4364 10.0114 H 1 ALA 0.0797
|
| 192 |
+
180 H -5.9529 -0.9058 10.6600 H 1 ALA 0.0277
|
| 193 |
+
181 H -6.4179 -0.8883 12.3789 H 1 ALA 0.0277
|
| 194 |
+
182 H -7.0434 -2.1596 11.3002 H 1 ALA 0.0277
|
| 195 |
+
183 H -7.8022 -0.8243 13.5011 H 1 ASP 0.1884
|
| 196 |
+
184 H -10.7768 -0.8573 13.8533 H 1 ASP 0.0819
|
| 197 |
+
185 H -10.6116 -2.9218 15.1525 H 1 ASP 0.0478
|
| 198 |
+
186 H -8.8363 -2.9443 14.9455 H 1 ASP 0.0478
|
| 199 |
+
187 H -8.5491 1.3244 17.3904 H 1 PRO 0.0802
|
| 200 |
+
188 H -7.4276 2.9647 15.9896 H 1 PRO 0.0313
|
| 201 |
+
189 H -8.7121 3.9401 16.6121 H 1 PRO 0.0313
|
| 202 |
+
190 H -8.3859 3.6104 13.9605 H 1 PRO 0.0287
|
| 203 |
+
191 H -9.9841 3.7874 14.6548 H 1 PRO 0.0287
|
| 204 |
+
192 H -10.4268 1.6803 13.7227 H 1 PRO 0.0524
|
| 205 |
+
193 H -8.7575 1.3544 13.4473 H 1 PRO 0.0524
|
| 206 |
+
194 H -9.7092 1.5237 19.1075 H 1 GLU 0.1875
|
| 207 |
+
195 H -11.4507 2.0877 20.4949 H 1 GLU 0.0727
|
| 208 |
+
196 H -13.1861 3.7928 19.6179 H 1 GLU 0.0323
|
| 209 |
+
197 H -12.1606 3.8911 18.1564 H 1 GLU 0.0323
|
| 210 |
+
198 H -10.8528 4.1606 20.8510 H 1 GLU 0.0432
|
| 211 |
+
199 H -11.7855 5.5471 20.2089 H 1 GLU 0.0432
|
| 212 |
+
@<TRIPOS>BOND
|
| 213 |
+
1 1 2 1
|
| 214 |
+
2 2 3 1
|
| 215 |
+
3 2 5 1
|
| 216 |
+
4 3 4 2
|
| 217 |
+
5 3 9 am
|
| 218 |
+
6 5 6 1
|
| 219 |
+
7 6 7 ar
|
| 220 |
+
8 6 8 ar
|
| 221 |
+
9 9 10 1
|
| 222 |
+
10 10 11 1
|
| 223 |
+
11 10 13 1
|
| 224 |
+
12 11 12 2
|
| 225 |
+
13 11 16 am
|
| 226 |
+
14 13 14 1
|
| 227 |
+
15 13 15 1
|
| 228 |
+
16 16 17 1
|
| 229 |
+
17 17 18 1
|
| 230 |
+
18 17 20 1
|
| 231 |
+
19 18 19 2
|
| 232 |
+
20 18 25 am
|
| 233 |
+
21 20 21 1
|
| 234 |
+
22 21 22 1
|
| 235 |
+
23 22 23 ar
|
| 236 |
+
24 22 24 ar
|
| 237 |
+
25 25 26 1
|
| 238 |
+
26 26 27 1
|
| 239 |
+
27 26 29 1
|
| 240 |
+
28 27 28 2
|
| 241 |
+
29 27 32 am
|
| 242 |
+
30 29 30 1
|
| 243 |
+
31 29 31 1
|
| 244 |
+
32 32 33 1
|
| 245 |
+
33 33 34 1
|
| 246 |
+
34 33 36 1
|
| 247 |
+
35 34 35 2
|
| 248 |
+
36 34 48 am
|
| 249 |
+
37 36 37 1
|
| 250 |
+
38 37 38 ar
|
| 251 |
+
39 37 39 ar
|
| 252 |
+
40 38 40 ar
|
| 253 |
+
41 39 41 ar
|
| 254 |
+
42 40 42 ar
|
| 255 |
+
43 41 42 ar
|
| 256 |
+
44 42 43 1
|
| 257 |
+
45 43 44 1
|
| 258 |
+
46 44 45 ar
|
| 259 |
+
47 44 46 ar
|
| 260 |
+
48 44 47 ar
|
| 261 |
+
49 48 49 1
|
| 262 |
+
50 49 50 1
|
| 263 |
+
51 49 52 1
|
| 264 |
+
52 50 51 2
|
| 265 |
+
53 50 57 am
|
| 266 |
+
54 52 53 1
|
| 267 |
+
55 53 54 1
|
| 268 |
+
56 54 55 ar
|
| 269 |
+
57 54 56 ar
|
| 270 |
+
58 57 58 1
|
| 271 |
+
59 58 59 1
|
| 272 |
+
60 58 61 1
|
| 273 |
+
61 59 60 2
|
| 274 |
+
62 59 63 am
|
| 275 |
+
63 61 62 1
|
| 276 |
+
64 63 64 1
|
| 277 |
+
65 63 69 1
|
| 278 |
+
66 64 65 1
|
| 279 |
+
67 64 67 1
|
| 280 |
+
68 65 66 2
|
| 281 |
+
69 65 70 am
|
| 282 |
+
70 67 68 1
|
| 283 |
+
71 68 69 1
|
| 284 |
+
72 70 71 1
|
| 285 |
+
73 71 72 1
|
| 286 |
+
74 71 74 1
|
| 287 |
+
75 72 73 2
|
| 288 |
+
76 72 86 am
|
| 289 |
+
77 74 75 1
|
| 290 |
+
78 75 76 ar
|
| 291 |
+
79 75 77 ar
|
| 292 |
+
80 76 78 ar
|
| 293 |
+
81 77 79 ar
|
| 294 |
+
82 78 80 ar
|
| 295 |
+
83 79 80 ar
|
| 296 |
+
84 80 81 1
|
| 297 |
+
85 81 82 1
|
| 298 |
+
86 82 83 ar
|
| 299 |
+
87 82 84 ar
|
| 300 |
+
88 82 85 ar
|
| 301 |
+
89 86 87 1
|
| 302 |
+
90 87 88 1
|
| 303 |
+
91 87 90 1
|
| 304 |
+
92 88 89 2
|
| 305 |
+
93 88 91 am
|
| 306 |
+
94 91 92 1
|
| 307 |
+
95 92 93 1
|
| 308 |
+
96 92 95 1
|
| 309 |
+
97 93 94 2
|
| 310 |
+
98 93 99 am
|
| 311 |
+
99 95 96 1
|
| 312 |
+
100 96 97 ar
|
| 313 |
+
101 96 98 ar
|
| 314 |
+
102 99 100 1
|
| 315 |
+
103 99 105 1
|
| 316 |
+
104 100 101 1
|
| 317 |
+
105 100 103 1
|
| 318 |
+
106 101 102 2
|
| 319 |
+
107 101 106 am
|
| 320 |
+
108 103 104 1
|
| 321 |
+
109 104 105 1
|
| 322 |
+
110 106 107 1
|
| 323 |
+
111 107 108 1
|
| 324 |
+
112 107 110 1
|
| 325 |
+
113 108 109 ar
|
| 326 |
+
114 108 115 ar
|
| 327 |
+
115 110 111 1
|
| 328 |
+
116 111 112 1
|
| 329 |
+
117 112 113 ar
|
| 330 |
+
118 112 114 ar
|
| 331 |
+
119 1 116 1
|
| 332 |
+
120 1 117 1
|
| 333 |
+
121 1 118 1
|
| 334 |
+
122 2 119 1
|
| 335 |
+
123 5 120 1
|
| 336 |
+
124 5 121 1
|
| 337 |
+
125 9 122 1
|
| 338 |
+
126 10 123 1
|
| 339 |
+
127 13 124 1
|
| 340 |
+
128 14 125 1
|
| 341 |
+
129 15 126 1
|
| 342 |
+
130 15 127 1
|
| 343 |
+
131 15 128 1
|
| 344 |
+
132 16 129 1
|
| 345 |
+
133 17 130 1
|
| 346 |
+
134 20 131 1
|
| 347 |
+
135 20 132 1
|
| 348 |
+
136 21 133 1
|
| 349 |
+
137 21 134 1
|
| 350 |
+
138 25 135 1
|
| 351 |
+
139 26 136 1
|
| 352 |
+
140 29 137 1
|
| 353 |
+
141 30 138 1
|
| 354 |
+
142 30 139 1
|
| 355 |
+
143 30 140 1
|
| 356 |
+
144 31 141 1
|
| 357 |
+
145 31 142 1
|
| 358 |
+
146 31 143 1
|
| 359 |
+
147 32 144 1
|
| 360 |
+
148 33 145 1
|
| 361 |
+
149 36 146 1
|
| 362 |
+
150 36 147 1
|
| 363 |
+
151 38 148 1
|
| 364 |
+
152 39 149 1
|
| 365 |
+
153 40 150 1
|
| 366 |
+
154 41 151 1
|
| 367 |
+
155 48 152 1
|
| 368 |
+
156 49 153 1
|
| 369 |
+
157 52 154 1
|
| 370 |
+
158 52 155 1
|
| 371 |
+
159 53 156 1
|
| 372 |
+
160 53 157 1
|
| 373 |
+
161 57 158 1
|
| 374 |
+
162 58 159 1
|
| 375 |
+
163 61 160 1
|
| 376 |
+
164 61 161 1
|
| 377 |
+
165 62 162 1
|
| 378 |
+
166 64 163 1
|
| 379 |
+
167 67 164 1
|
| 380 |
+
168 67 165 1
|
| 381 |
+
169 68 166 1
|
| 382 |
+
170 68 167 1
|
| 383 |
+
171 69 168 1
|
| 384 |
+
172 69 169 1
|
| 385 |
+
173 70 170 1
|
| 386 |
+
174 71 171 1
|
| 387 |
+
175 74 172 1
|
| 388 |
+
176 74 173 1
|
| 389 |
+
177 76 174 1
|
| 390 |
+
178 77 175 1
|
| 391 |
+
179 78 176 1
|
| 392 |
+
180 79 177 1
|
| 393 |
+
181 86 178 1
|
| 394 |
+
182 87 179 1
|
| 395 |
+
183 90 180 1
|
| 396 |
+
184 90 181 1
|
| 397 |
+
185 90 182 1
|
| 398 |
+
186 91 183 1
|
| 399 |
+
187 92 184 1
|
| 400 |
+
188 95 185 1
|
| 401 |
+
189 95 186 1
|
| 402 |
+
190 100 187 1
|
| 403 |
+
191 103 188 1
|
| 404 |
+
192 103 189 1
|
| 405 |
+
193 104 190 1
|
| 406 |
+
194 104 191 1
|
| 407 |
+
195 105 192 1
|
| 408 |
+
196 105 193 1
|
| 409 |
+
197 106 194 1
|
| 410 |
+
198 107 195 1
|
| 411 |
+
199 110 196 1
|
| 412 |
+
200 110 197 1
|
| 413 |
+
201 111 198 1
|
| 414 |
+
202 111 199 1
|
| 415 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 416 |
+
1 ASP 1
|
| 417 |
+
|
2lct/2lct_ligand.sdf
ADDED
|
@@ -0,0 +1,427 @@
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| 1 |
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9 10 1 0 0 0
|
| 223 |
+
10 11 1 0 0 0
|
| 224 |
+
10 13 1 0 0 0
|
| 225 |
+
11 12 2 0 0 0
|
| 226 |
+
11 16 1 0 0 0
|
| 227 |
+
13 14 1 0 0 0
|
| 228 |
+
13 15 1 0 0 0
|
| 229 |
+
16 17 1 0 0 0
|
| 230 |
+
17 18 1 0 0 0
|
| 231 |
+
17 20 1 0 0 0
|
| 232 |
+
18 19 2 0 0 0
|
| 233 |
+
18 25 1 0 0 0
|
| 234 |
+
20 21 1 0 0 0
|
| 235 |
+
21 22 1 0 0 0
|
| 236 |
+
22 23 1 0 0 0
|
| 237 |
+
22 24 2 0 0 0
|
| 238 |
+
25 26 1 0 0 0
|
| 239 |
+
26 27 1 0 0 0
|
| 240 |
+
26 29 1 0 0 0
|
| 241 |
+
27 28 2 0 0 0
|
| 242 |
+
27 32 1 0 0 0
|
| 243 |
+
29 30 1 0 0 0
|
| 244 |
+
29 31 1 0 0 0
|
| 245 |
+
32 33 1 0 0 0
|
| 246 |
+
33 34 1 0 0 0
|
| 247 |
+
33 36 1 0 0 0
|
| 248 |
+
34 35 2 0 0 0
|
| 249 |
+
34 48 1 0 0 0
|
| 250 |
+
36 37 1 0 0 0
|
| 251 |
+
37 38 4 0 0 0
|
| 252 |
+
37 39 4 0 0 0
|
| 253 |
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38 40 4 0 0 0
|
| 254 |
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39 41 4 0 0 0
|
| 255 |
+
40 42 4 0 0 0
|
| 256 |
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41 42 4 0 0 0
|
| 257 |
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42 43 1 0 0 0
|
| 258 |
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43 44 1 0 0 0
|
| 259 |
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44 45 1 0 0 0
|
| 260 |
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|
| 261 |
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44 47 1 0 0 0
|
| 262 |
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48 49 1 0 0 0
|
| 263 |
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49 50 1 0 0 0
|
| 264 |
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49 52 1 0 0 0
|
| 265 |
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50 51 2 0 0 0
|
| 266 |
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|
| 267 |
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|
| 268 |
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53 54 1 0 0 0
|
| 269 |
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|
| 270 |
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|
| 271 |
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|
| 272 |
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|
| 273 |
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|
| 274 |
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|
| 275 |
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|
| 276 |
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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| 322 |
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|
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| 374 |
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52158 1 0 0 0
|
| 375 |
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52159 1 0 0 0
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| 376 |
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53160 1 0 0 0
|
| 377 |
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53161 1 0 0 0
|
| 378 |
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56162 1 0 0 0
|
| 379 |
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57163 1 0 0 0
|
| 380 |
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58164 1 0 0 0
|
| 381 |
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61165 1 0 0 0
|
| 382 |
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61166 1 0 0 0
|
| 383 |
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62167 1 0 0 0
|
| 384 |
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64168 1 0 0 0
|
| 385 |
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67169 1 0 0 0
|
| 386 |
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67170 1 0 0 0
|
| 387 |
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68171 1 0 0 0
|
| 388 |
+
68172 1 0 0 0
|
| 389 |
+
69173 1 0 0 0
|
| 390 |
+
69174 1 0 0 0
|
| 391 |
+
70175 1 0 0 0
|
| 392 |
+
71176 1 0 0 0
|
| 393 |
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74177 1 0 0 0
|
| 394 |
+
74178 1 0 0 0
|
| 395 |
+
76179 1 0 0 0
|
| 396 |
+
77180 1 0 0 0
|
| 397 |
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78181 1 0 0 0
|
| 398 |
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79182 1 0 0 0
|
| 399 |
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83183 1 0 0 0
|
| 400 |
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84184 1 0 0 0
|
| 401 |
+
86185 1 0 0 0
|
| 402 |
+
87186 1 0 0 0
|
| 403 |
+
90187 1 0 0 0
|
| 404 |
+
90188 1 0 0 0
|
| 405 |
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90189 1 0 0 0
|
| 406 |
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91190 1 0 0 0
|
| 407 |
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92191 1 0 0 0
|
| 408 |
+
95192 1 0 0 0
|
| 409 |
+
95193 1 0 0 0
|
| 410 |
+
97194 1 0 0 0
|
| 411 |
+
100195 1 0 0 0
|
| 412 |
+
103196 1 0 0 0
|
| 413 |
+
103197 1 0 0 0
|
| 414 |
+
104198 1 0 0 0
|
| 415 |
+
104199 1 0 0 0
|
| 416 |
+
105200 1 0 0 0
|
| 417 |
+
105201 1 0 0 0
|
| 418 |
+
106202 1 0 0 0
|
| 419 |
+
107203 1 0 0 0
|
| 420 |
+
109204 1 0 0 0
|
| 421 |
+
110205 1 0 0 0
|
| 422 |
+
110206 1 0 0 0
|
| 423 |
+
111207 1 0 0 0
|
| 424 |
+
111208 1 0 0 0
|
| 425 |
+
114209 1 0 0 0
|
| 426 |
+
M END
|
| 427 |
+
$$$$
|
2lct/2lct_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
@@ -0,0 +1,871 @@
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| 1 |
+
REMARK 1 CREATED WITH OPENMM 8.0, 2023-02-20
|
| 2 |
+
ATOM 1 N GLY A 1 -0.446 -22.098 -3.106 1.00 0.00 N
|
| 3 |
+
ATOM 2 CA GLY A 1 -0.922 -20.724 -3.116 1.00 0.00 C
|
| 4 |
+
ATOM 3 C GLY A 1 -0.142 -19.829 -4.062 1.00 0.00 C
|
| 5 |
+
ATOM 4 O GLY A 1 1.087 -19.903 -4.122 1.00 0.00 O
|
| 6 |
+
ATOM 5 N HIS A 2 -0.401 -19.883 -5.382 1.00 0.00 N
|
| 7 |
+
ATOM 6 CA HIS A 2 0.489 -19.231 -6.336 1.00 0.00 C
|
| 8 |
+
ATOM 7 C HIS A 2 1.240 -18.073 -5.687 1.00 0.00 C
|
| 9 |
+
ATOM 8 CB HIS A 2 -0.300 -18.732 -7.548 1.00 0.00 C
|
| 10 |
+
ATOM 9 O HIS A 2 0.623 -17.131 -5.185 1.00 0.00 O
|
| 11 |
+
ATOM 10 CG HIS A 2 -0.240 -19.655 -8.724 1.00 0.00 C
|
| 12 |
+
ATOM 11 CD2 HIS A 2 -1.221 -20.297 -9.401 1.00 0.00 C
|
| 13 |
+
ATOM 12 ND1 HIS A 2 0.945 -20.009 -9.332 1.00 0.00 N
|
| 14 |
+
ATOM 13 CE1 HIS A 2 0.689 -20.832 -10.336 1.00 0.00 C
|
| 15 |
+
ATOM 14 NE2 HIS A 2 -0.619 -21.023 -10.398 1.00 0.00 N
|
| 16 |
+
ATOM 15 N MET A 3 2.230 -18.388 -4.782 1.00 0.00 N
|
| 17 |
+
ATOM 16 CA MET A 3 3.063 -17.252 -4.397 1.00 0.00 C
|
| 18 |
+
ATOM 17 C MET A 3 3.119 -16.214 -5.514 1.00 0.00 C
|
| 19 |
+
ATOM 18 CB MET A 3 4.477 -17.715 -4.043 1.00 0.00 C
|
| 20 |
+
ATOM 19 O MET A 3 3.477 -16.536 -6.648 1.00 0.00 O
|
| 21 |
+
ATOM 20 CG MET A 3 4.670 -18.021 -2.567 1.00 0.00 C
|
| 22 |
+
ATOM 21 SD MET A 3 6.420 -17.856 -2.039 1.00 0.00 S
|
| 23 |
+
ATOM 22 CE MET A 3 7.149 -19.277 -2.902 1.00 0.00 C
|
| 24 |
+
ATOM 23 N GLN A 4 1.972 -15.430 -5.730 1.00 0.00 N
|
| 25 |
+
ATOM 24 CA GLN A 4 1.993 -14.288 -6.639 1.00 0.00 C
|
| 26 |
+
ATOM 25 C GLN A 4 3.373 -13.637 -6.672 1.00 0.00 C
|
| 27 |
+
ATOM 26 CB GLN A 4 0.936 -13.259 -6.233 1.00 0.00 C
|
| 28 |
+
ATOM 27 O GLN A 4 4.007 -13.462 -5.630 1.00 0.00 O
|
| 29 |
+
ATOM 28 CG GLN A 4 -0.460 -13.573 -6.755 1.00 0.00 C
|
| 30 |
+
ATOM 29 CD GLN A 4 -1.493 -12.552 -6.319 1.00 0.00 C
|
| 31 |
+
ATOM 30 NE2 GLN A 4 -2.716 -12.694 -6.820 1.00 0.00 N
|
| 32 |
+
ATOM 31 OE1 GLN A 4 -1.195 -11.643 -5.538 1.00 0.00 O
|
| 33 |
+
ATOM 32 N ASP A 5 4.076 -13.899 -7.731 1.00 0.00 N
|
| 34 |
+
ATOM 33 CA ASP A 5 5.305 -13.133 -7.909 1.00 0.00 C
|
| 35 |
+
ATOM 34 C ASP A 5 5.047 -11.637 -7.753 1.00 0.00 C
|
| 36 |
+
ATOM 35 CB ASP A 5 5.925 -13.421 -9.277 1.00 0.00 C
|
| 37 |
+
ATOM 36 O ASP A 5 4.578 -10.983 -8.687 1.00 0.00 O
|
| 38 |
+
ATOM 37 CG ASP A 5 7.332 -12.868 -9.420 1.00 0.00 C
|
| 39 |
+
ATOM 38 OD1 ASP A 5 7.828 -12.214 -8.477 1.00 0.00 O
|
| 40 |
+
ATOM 39 OD2 ASP A 5 7.949 -13.087 -10.485 1.00 0.00 O
|
| 41 |
+
ATOM 40 N LEU A 6 4.988 -11.184 -6.569 1.00 0.00 N
|
| 42 |
+
ATOM 41 CA LEU A 6 4.726 -9.774 -6.306 1.00 0.00 C
|
| 43 |
+
ATOM 42 C LEU A 6 5.774 -8.891 -6.976 1.00 0.00 C
|
| 44 |
+
ATOM 43 CB LEU A 6 4.704 -9.504 -4.799 1.00 0.00 C
|
| 45 |
+
ATOM 44 O LEU A 6 5.530 -7.708 -7.221 1.00 0.00 O
|
| 46 |
+
ATOM 45 CG LEU A 6 3.544 -10.121 -4.017 1.00 0.00 C
|
| 47 |
+
ATOM 46 CD1 LEU A 6 3.735 -9.899 -2.521 1.00 0.00 C
|
| 48 |
+
ATOM 47 CD2 LEU A 6 2.214 -9.536 -4.483 1.00 0.00 C
|
| 49 |
+
ATOM 48 N SER A 7 6.935 -9.565 -7.352 1.00 0.00 N
|
| 50 |
+
ATOM 49 CA SER A 7 8.065 -8.797 -7.861 1.00 0.00 C
|
| 51 |
+
ATOM 50 C SER A 7 7.747 -8.175 -9.217 1.00 0.00 C
|
| 52 |
+
ATOM 51 CB SER A 7 9.307 -9.683 -7.976 1.00 0.00 C
|
| 53 |
+
ATOM 52 O SER A 7 8.428 -7.245 -9.655 1.00 0.00 O
|
| 54 |
+
ATOM 53 OG SER A 7 9.112 -10.700 -8.943 1.00 0.00 O
|
| 55 |
+
ATOM 54 N VAL A 8 6.747 -8.667 -9.834 1.00 0.00 N
|
| 56 |
+
ATOM 55 CA VAL A 8 6.410 -8.160 -11.160 1.00 0.00 C
|
| 57 |
+
ATOM 56 C VAL A 8 5.696 -6.816 -11.034 1.00 0.00 C
|
| 58 |
+
ATOM 57 CB VAL A 8 5.530 -9.160 -11.942 1.00 0.00 C
|
| 59 |
+
ATOM 58 O VAL A 8 5.582 -6.073 -12.011 1.00 0.00 O
|
| 60 |
+
ATOM 59 CG1 VAL A 8 6.261 -10.488 -12.133 1.00 0.00 C
|
| 61 |
+
ATOM 60 CG2 VAL A 8 4.200 -9.377 -11.223 1.00 0.00 C
|
| 62 |
+
ATOM 61 N HIS A 9 5.272 -6.532 -9.845 1.00 0.00 N
|
| 63 |
+
ATOM 62 CA HIS A 9 4.507 -5.306 -9.651 1.00 0.00 C
|
| 64 |
+
ATOM 63 C HIS A 9 5.424 -4.121 -9.369 1.00 0.00 C
|
| 65 |
+
ATOM 64 CB HIS A 9 3.503 -5.477 -8.510 1.00 0.00 C
|
| 66 |
+
ATOM 65 O HIS A 9 6.344 -4.223 -8.554 1.00 0.00 O
|
| 67 |
+
ATOM 66 CG HIS A 9 2.438 -6.487 -8.793 1.00 0.00 C
|
| 68 |
+
ATOM 67 CD2 HIS A 9 2.259 -7.745 -8.328 1.00 0.00 C
|
| 69 |
+
ATOM 68 ND1 HIS A 9 1.392 -6.243 -9.658 1.00 0.00 N
|
| 70 |
+
ATOM 69 CE1 HIS A 9 0.614 -7.311 -9.711 1.00 0.00 C
|
| 71 |
+
ATOM 70 NE2 HIS A 9 1.118 -8.237 -8.912 1.00 0.00 N
|
| 72 |
+
ATOM 71 N LEU A 10 5.073 -2.984 -9.999 1.00 0.00 N
|
| 73 |
+
ATOM 72 CA LEU A 10 5.868 -1.767 -9.881 1.00 0.00 C
|
| 74 |
+
ATOM 73 C LEU A 10 5.731 -1.160 -8.488 1.00 0.00 C
|
| 75 |
+
ATOM 74 CB LEU A 10 5.445 -0.746 -10.939 1.00 0.00 C
|
| 76 |
+
ATOM 75 O LEU A 10 6.559 -0.345 -8.078 1.00 0.00 O
|
| 77 |
+
ATOM 76 CG LEU A 10 5.704 -1.131 -12.397 1.00 0.00 C
|
| 78 |
+
ATOM 77 CD1 LEU A 10 5.197 -0.038 -13.332 1.00 0.00 C
|
| 79 |
+
ATOM 78 CD2 LEU A 10 7.187 -1.392 -12.626 1.00 0.00 C
|
| 80 |
+
ATOM 79 N TRP A 11 4.756 -1.630 -7.764 1.00 0.00 N
|
| 81 |
+
ATOM 80 CA TRP A 11 4.520 -1.081 -6.433 1.00 0.00 C
|
| 82 |
+
ATOM 81 C TRP A 11 5.199 -1.931 -5.365 1.00 0.00 C
|
| 83 |
+
ATOM 82 CB TRP A 11 3.017 -0.986 -6.150 1.00 0.00 C
|
| 84 |
+
ATOM 83 O TRP A 11 5.270 -1.535 -4.199 1.00 0.00 O
|
| 85 |
+
ATOM 84 CG TRP A 11 2.238 -2.190 -6.588 1.00 0.00 C
|
| 86 |
+
ATOM 85 CD1 TRP A 11 1.468 -2.308 -7.712 1.00 0.00 C
|
| 87 |
+
ATOM 86 CD2 TRP A 11 2.149 -3.445 -5.908 1.00 0.00 C
|
| 88 |
+
ATOM 87 CE2 TRP A 11 1.307 -4.279 -6.676 1.00 0.00 C
|
| 89 |
+
ATOM 88 CE3 TRP A 11 2.701 -3.946 -4.721 1.00 0.00 C
|
| 90 |
+
ATOM 89 NE1 TRP A 11 0.905 -3.562 -7.771 1.00 0.00 N
|
| 91 |
+
ATOM 90 CH2 TRP A 11 1.557 -6.054 -5.131 1.00 0.00 C
|
| 92 |
+
ATOM 91 CZ2 TRP A 11 1.004 -5.589 -6.296 1.00 0.00 C
|
| 93 |
+
ATOM 92 CZ3 TRP A 11 2.398 -5.249 -4.344 1.00 0.00 C
|
| 94 |
+
ATOM 93 N TYR A 12 5.655 -3.155 -5.624 1.00 0.00 N
|
| 95 |
+
ATOM 94 CA TYR A 12 6.208 -4.034 -4.600 1.00 0.00 C
|
| 96 |
+
ATOM 95 C TYR A 12 7.669 -3.699 -4.325 1.00 0.00 C
|
| 97 |
+
ATOM 96 CB TYR A 12 6.080 -5.500 -5.025 1.00 0.00 C
|
| 98 |
+
ATOM 97 O TYR A 12 8.494 -3.690 -5.241 1.00 0.00 O
|
| 99 |
+
ATOM 98 CG TYR A 12 6.541 -6.480 -3.973 1.00 0.00 C
|
| 100 |
+
ATOM 99 CD1 TYR A 12 5.826 -6.649 -2.789 1.00 0.00 C
|
| 101 |
+
ATOM 100 CD2 TYR A 12 7.692 -7.237 -4.160 1.00 0.00 C
|
| 102 |
+
ATOM 101 CE1 TYR A 12 6.249 -7.548 -1.816 1.00 0.00 C
|
| 103 |
+
ATOM 102 CE2 TYR A 12 8.124 -8.139 -3.194 1.00 0.00 C
|
| 104 |
+
ATOM 103 OH TYR A 12 7.820 -9.180 -1.067 1.00 0.00 O
|
| 105 |
+
ATOM 104 CZ TYR A 12 7.397 -8.288 -2.027 1.00 0.00 C
|
| 106 |
+
ATOM 105 N ALA A 13 8.022 -3.420 -3.060 1.00 0.00 N
|
| 107 |
+
ATOM 106 CA ALA A 13 9.356 -2.954 -2.692 1.00 0.00 C
|
| 108 |
+
ATOM 107 C ALA A 13 10.154 -4.060 -2.006 1.00 0.00 C
|
| 109 |
+
ATOM 108 CB ALA A 13 9.261 -1.729 -1.784 1.00 0.00 C
|
| 110 |
+
ATOM 109 O ALA A 13 11.350 -3.905 -1.752 1.00 0.00 O
|
| 111 |
+
ATOM 110 N GLY A 14 9.436 -5.183 -1.732 1.00 0.00 N
|
| 112 |
+
ATOM 111 CA GLY A 14 10.118 -6.239 -0.999 1.00 0.00 C
|
| 113 |
+
ATOM 112 C GLY A 14 10.279 -5.931 0.478 1.00 0.00 C
|
| 114 |
+
ATOM 113 O GLY A 14 9.650 -5.008 0.997 1.00 0.00 O
|
| 115 |
+
ATOM 114 N PRO A 15 11.119 -6.799 1.123 1.00 0.00 N
|
| 116 |
+
ATOM 115 CA PRO A 15 11.376 -6.535 2.540 1.00 0.00 C
|
| 117 |
+
ATOM 116 C PRO A 15 12.027 -5.175 2.778 1.00 0.00 C
|
| 118 |
+
ATOM 117 CB PRO A 15 12.319 -7.671 2.945 1.00 0.00 C
|
| 119 |
+
ATOM 118 O PRO A 15 13.058 -4.867 2.176 1.00 0.00 O
|
| 120 |
+
ATOM 119 CG PRO A 15 12.126 -8.719 1.896 1.00 0.00 C
|
| 121 |
+
ATOM 120 CD PRO A 15 11.811 -8.040 0.595 1.00 0.00 C
|
| 122 |
+
ATOM 121 N MET A 16 11.344 -4.444 3.610 1.00 0.00 N
|
| 123 |
+
ATOM 122 CA MET A 16 11.812 -3.077 3.823 1.00 0.00 C
|
| 124 |
+
ATOM 123 C MET A 16 11.295 -2.525 5.147 1.00 0.00 C
|
| 125 |
+
ATOM 124 CB MET A 16 11.373 -2.173 2.671 1.00 0.00 C
|
| 126 |
+
ATOM 125 O MET A 16 10.138 -2.750 5.510 1.00 0.00 O
|
| 127 |
+
ATOM 126 CG MET A 16 11.810 -0.725 2.828 1.00 0.00 C
|
| 128 |
+
ATOM 127 SD MET A 16 11.313 0.318 1.403 1.00 0.00 S
|
| 129 |
+
ATOM 128 CE MET A 16 12.432 -0.327 0.129 1.00 0.00 C
|
| 130 |
+
ATOM 129 N GLU A 17 12.168 -1.775 5.869 1.00 0.00 N
|
| 131 |
+
ATOM 130 CA GLU A 17 11.766 -1.055 7.073 1.00 0.00 C
|
| 132 |
+
ATOM 131 C GLU A 17 11.069 0.258 6.725 1.00 0.00 C
|
| 133 |
+
ATOM 132 CB GLU A 17 12.979 -0.784 7.968 1.00 0.00 C
|
| 134 |
+
ATOM 133 O GLU A 17 11.228 0.775 5.617 1.00 0.00 O
|
| 135 |
+
ATOM 134 CG GLU A 17 13.619 -2.045 8.532 1.00 0.00 C
|
| 136 |
+
ATOM 135 CD GLU A 17 12.778 -2.714 9.608 1.00 0.00 C
|
| 137 |
+
ATOM 136 OE1 GLU A 17 11.869 -2.057 10.165 1.00 0.00 O
|
| 138 |
+
ATOM 137 OE2 GLU A 17 13.031 -3.905 9.897 1.00 0.00 O
|
| 139 |
+
ATOM 138 N ARG A 18 10.320 0.734 7.755 1.00 0.00 N
|
| 140 |
+
ATOM 139 CA ARG A 18 9.558 1.968 7.595 1.00 0.00 C
|
| 141 |
+
ATOM 140 C ARG A 18 10.455 3.110 7.130 1.00 0.00 C
|
| 142 |
+
ATOM 141 CB ARG A 18 8.865 2.346 8.905 1.00 0.00 C
|
| 143 |
+
ATOM 142 O ARG A 18 10.093 3.861 6.223 1.00 0.00 O
|
| 144 |
+
ATOM 143 CG ARG A 18 8.003 3.594 8.808 1.00 0.00 C
|
| 145 |
+
ATOM 144 CD ARG A 18 7.328 3.918 10.135 1.00 0.00 C
|
| 146 |
+
ATOM 145 NE ARG A 18 6.288 2.947 10.462 1.00 0.00 N
|
| 147 |
+
ATOM 146 NH1 ARG A 18 6.938 2.685 12.663 1.00 0.00 N
|
| 148 |
+
ATOM 147 NH2 ARG A 18 5.147 1.512 11.844 1.00 0.00 N
|
| 149 |
+
ATOM 148 CZ ARG A 18 6.127 2.383 11.656 1.00 0.00 C
|
| 150 |
+
ATOM 149 N ALA A 19 11.649 3.306 7.733 1.00 0.00 N
|
| 151 |
+
ATOM 150 CA ALA A 19 12.571 4.387 7.394 1.00 0.00 C
|
| 152 |
+
ATOM 151 C ALA A 19 12.996 4.308 5.930 1.00 0.00 C
|
| 153 |
+
ATOM 152 CB ALA A 19 13.797 4.344 8.303 1.00 0.00 C
|
| 154 |
+
ATOM 153 O ALA A 19 13.175 5.336 5.274 1.00 0.00 O
|
| 155 |
+
ATOM 154 N GLY A 20 13.244 3.095 5.464 1.00 0.00 N
|
| 156 |
+
ATOM 155 CA GLY A 20 13.558 2.900 4.058 1.00 0.00 C
|
| 157 |
+
ATOM 156 C GLY A 20 12.466 3.392 3.127 1.00 0.00 C
|
| 158 |
+
ATOM 157 O GLY A 20 12.744 4.071 2.138 1.00 0.00 O
|
| 159 |
+
ATOM 158 N ALA A 21 11.209 3.025 3.491 1.00 0.00 N
|
| 160 |
+
ATOM 159 CA ALA A 21 10.070 3.477 2.696 1.00 0.00 C
|
| 161 |
+
ATOM 160 C ALA A 21 9.965 4.999 2.702 1.00 0.00 C
|
| 162 |
+
ATOM 161 CB ALA A 21 8.778 2.854 3.217 1.00 0.00 C
|
| 163 |
+
ATOM 162 O ALA A 21 9.671 5.612 1.674 1.00 0.00 O
|
| 164 |
+
ATOM 163 N GLU A 22 10.205 5.608 3.800 1.00 0.00 N
|
| 165 |
+
ATOM 164 CA GLU A 22 10.148 7.061 3.922 1.00 0.00 C
|
| 166 |
+
ATOM 165 C GLU A 22 11.202 7.729 3.045 1.00 0.00 C
|
| 167 |
+
ATOM 166 CB GLU A 22 10.332 7.486 5.381 1.00 0.00 C
|
| 168 |
+
ATOM 167 O GLU A 22 10.919 8.726 2.375 1.00 0.00 O
|
| 169 |
+
ATOM 168 CG GLU A 22 9.150 7.139 6.275 1.00 0.00 C
|
| 170 |
+
ATOM 169 CD GLU A 22 9.437 7.343 7.755 1.00 0.00 C
|
| 171 |
+
ATOM 170 OE1 GLU A 22 10.570 7.746 8.103 1.00 0.00 O
|
| 172 |
+
ATOM 171 OE2 GLU A 22 8.522 7.098 8.572 1.00 0.00 O
|
| 173 |
+
ATOM 172 N SER A 23 12.367 7.149 3.041 1.00 0.00 N
|
| 174 |
+
ATOM 173 CA SER A 23 13.446 7.691 2.221 1.00 0.00 C
|
| 175 |
+
ATOM 174 C SER A 23 13.099 7.624 0.737 1.00 0.00 C
|
| 176 |
+
ATOM 175 CB SER A 23 14.750 6.935 2.482 1.00 0.00 C
|
| 177 |
+
ATOM 176 O SER A 23 13.336 8.580 -0.005 1.00 0.00 O
|
| 178 |
+
ATOM 177 OG SER A 23 15.797 7.444 1.673 1.00 0.00 O
|
| 179 |
+
ATOM 178 N ILE A 24 12.520 6.588 0.316 1.00 0.00 N
|
| 180 |
+
ATOM 179 CA ILE A 24 12.158 6.374 -1.081 1.00 0.00 C
|
| 181 |
+
ATOM 180 C ILE A 24 11.050 7.345 -1.482 1.00 0.00 C
|
| 182 |
+
ATOM 181 CB ILE A 24 11.711 4.917 -1.332 1.00 0.00 C
|
| 183 |
+
ATOM 182 O ILE A 24 11.076 7.907 -2.579 1.00 0.00 O
|
| 184 |
+
ATOM 183 CG1 ILE A 24 12.919 3.973 -1.298 1.00 0.00 C
|
| 185 |
+
ATOM 184 CG2 ILE A 24 10.966 4.803 -2.665 1.00 0.00 C
|
| 186 |
+
ATOM 185 CD1 ILE A 24 12.553 2.496 -1.341 1.00 0.00 C
|
| 187 |
+
ATOM 186 N LEU A 25 10.132 7.639 -0.579 1.00 0.00 N
|
| 188 |
+
ATOM 187 CA LEU A 25 8.923 8.365 -0.952 1.00 0.00 C
|
| 189 |
+
ATOM 188 C LEU A 25 9.065 9.852 -0.646 1.00 0.00 C
|
| 190 |
+
ATOM 189 CB LEU A 25 7.706 7.795 -0.217 1.00 0.00 C
|
| 191 |
+
ATOM 190 O LEU A 25 8.216 10.655 -1.041 1.00 0.00 O
|
| 192 |
+
ATOM 191 CG LEU A 25 7.271 6.386 -0.620 1.00 0.00 C
|
| 193 |
+
ATOM 192 CD1 LEU A 25 6.128 5.909 0.271 1.00 0.00 C
|
| 194 |
+
ATOM 193 CD2 LEU A 25 6.860 6.352 -2.088 1.00 0.00 C
|
| 195 |
+
ATOM 194 N ALA A 26 10.085 10.293 0.067 1.00 0.00 N
|
| 196 |
+
ATOM 195 CA ALA A 26 10.239 11.634 0.626 1.00 0.00 C
|
| 197 |
+
ATOM 196 C ALA A 26 10.118 12.698 -0.461 1.00 0.00 C
|
| 198 |
+
ATOM 197 CB ALA A 26 11.580 11.761 1.343 1.00 0.00 C
|
| 199 |
+
ATOM 198 O ALA A 26 9.481 13.734 -0.258 1.00 0.00 O
|
| 200 |
+
ATOM 199 N ASN A 27 10.687 12.460 -1.635 1.00 0.00 N
|
| 201 |
+
ATOM 200 CA ASN A 27 10.712 13.505 -2.651 1.00 0.00 C
|
| 202 |
+
ATOM 201 C ASN A 27 9.837 13.144 -3.848 1.00 0.00 C
|
| 203 |
+
ATOM 202 CB ASN A 27 12.147 13.778 -3.106 1.00 0.00 C
|
| 204 |
+
ATOM 203 O ASN A 27 10.059 13.636 -4.956 1.00 0.00 O
|
| 205 |
+
ATOM 204 CG ASN A 27 13.010 14.357 -2.001 1.00 0.00 C
|
| 206 |
+
ATOM 205 ND2 ASN A 27 14.267 13.932 -1.947 1.00 0.00 N
|
| 207 |
+
ATOM 206 OD1 ASN A 27 12.549 15.177 -1.203 1.00 0.00 O
|
| 208 |
+
ATOM 207 N ARG A 28 8.818 12.316 -3.550 1.00 0.00 N
|
| 209 |
+
ATOM 208 CA ARG A 28 7.887 11.919 -4.602 1.00 0.00 C
|
| 210 |
+
ATOM 209 C ARG A 28 6.580 12.698 -4.500 1.00 0.00 C
|
| 211 |
+
ATOM 210 CB ARG A 28 7.608 10.416 -4.534 1.00 0.00 C
|
| 212 |
+
ATOM 211 O ARG A 28 6.327 13.366 -3.496 1.00 0.00 O
|
| 213 |
+
ATOM 212 CG ARG A 28 8.852 9.552 -4.667 1.00 0.00 C
|
| 214 |
+
ATOM 213 CD ARG A 28 9.452 9.638 -6.064 1.00 0.00 C
|
| 215 |
+
ATOM 214 NE ARG A 28 10.382 8.541 -6.320 1.00 0.00 N
|
| 216 |
+
ATOM 215 NH1 ARG A 28 11.516 9.624 -8.016 1.00 0.00 N
|
| 217 |
+
ATOM 216 NH2 ARG A 28 12.130 7.506 -7.391 1.00 0.00 N
|
| 218 |
+
ATOM 217 CZ ARG A 28 11.340 8.560 -7.241 1.00 0.00 C
|
| 219 |
+
ATOM 218 N SER A 29 5.864 12.661 -5.526 1.00 0.00 N
|
| 220 |
+
ATOM 219 CA SER A 29 4.570 13.337 -5.553 1.00 0.00 C
|
| 221 |
+
ATOM 220 C SER A 29 3.573 12.661 -4.617 1.00 0.00 C
|
| 222 |
+
ATOM 221 CB SER A 29 4.009 13.366 -6.975 1.00 0.00 C
|
| 223 |
+
ATOM 222 O SER A 29 3.665 11.457 -4.369 1.00 0.00 O
|
| 224 |
+
ATOM 223 OG SER A 29 4.868 14.088 -7.840 1.00 0.00 O
|
| 225 |
+
ATOM 224 N ASP A 30 2.680 13.483 -4.134 1.00 0.00 N
|
| 226 |
+
ATOM 225 CA ASP A 30 1.549 12.934 -3.393 1.00 0.00 C
|
| 227 |
+
ATOM 226 C ASP A 30 0.851 11.835 -4.193 1.00 0.00 C
|
| 228 |
+
ATOM 227 CB ASP A 30 0.552 14.039 -3.038 1.00 0.00 C
|
| 229 |
+
ATOM 228 O ASP A 30 0.635 11.979 -5.397 1.00 0.00 O
|
| 230 |
+
ATOM 229 CG ASP A 30 0.987 14.868 -1.843 1.00 0.00 C
|
| 231 |
+
ATOM 230 OD1 ASP A 30 2.038 14.562 -1.239 1.00 0.00 O
|
| 232 |
+
ATOM 231 OD2 ASP A 30 0.272 15.834 -1.501 1.00 0.00 O
|
| 233 |
+
ATOM 232 N GLY A 31 0.612 10.721 -3.507 1.00 0.00 N
|
| 234 |
+
ATOM 233 CA GLY A 31 -0.046 9.604 -4.164 1.00 0.00 C
|
| 235 |
+
ATOM 234 C GLY A 31 0.914 8.511 -4.591 1.00 0.00 C
|
| 236 |
+
ATOM 235 O GLY A 31 0.490 7.437 -5.021 1.00 0.00 O
|
| 237 |
+
ATOM 236 N THR A 32 2.171 8.794 -4.563 1.00 0.00 N
|
| 238 |
+
ATOM 237 CA THR A 32 3.156 7.750 -4.820 1.00 0.00 C
|
| 239 |
+
ATOM 238 C THR A 32 3.202 6.754 -3.664 1.00 0.00 C
|
| 240 |
+
ATOM 239 CB THR A 32 4.558 8.347 -5.042 1.00 0.00 C
|
| 241 |
+
ATOM 240 O THR A 32 3.243 7.151 -2.497 1.00 0.00 O
|
| 242 |
+
ATOM 241 CG2 THR A 32 5.563 7.264 -5.422 1.00 0.00 C
|
| 243 |
+
ATOM 242 OG1 THR A 32 4.496 9.316 -6.095 1.00 0.00 O
|
| 244 |
+
ATOM 243 N PHE A 33 3.216 5.488 -4.006 1.00 0.00 N
|
| 245 |
+
ATOM 244 CA PHE A 33 3.097 4.491 -2.948 1.00 0.00 C
|
| 246 |
+
ATOM 245 C PHE A 33 3.958 3.272 -3.255 1.00 0.00 C
|
| 247 |
+
ATOM 246 CB PHE A 33 1.636 4.070 -2.765 1.00 0.00 C
|
| 248 |
+
ATOM 247 O PHE A 33 4.335 3.045 -4.406 1.00 0.00 O
|
| 249 |
+
ATOM 248 CG PHE A 33 1.122 3.172 -3.858 1.00 0.00 C
|
| 250 |
+
ATOM 249 CD1 PHE A 33 0.703 3.700 -5.072 1.00 0.00 C
|
| 251 |
+
ATOM 250 CD2 PHE A 33 1.059 1.797 -3.670 1.00 0.00 C
|
| 252 |
+
ATOM 251 CE1 PHE A 33 0.227 2.871 -6.086 1.00 0.00 C
|
| 253 |
+
ATOM 252 CE2 PHE A 33 0.584 0.962 -4.677 1.00 0.00 C
|
| 254 |
+
ATOM 253 CZ PHE A 33 0.168 1.501 -5.884 1.00 0.00 C
|
| 255 |
+
ATOM 254 N LEU A 34 4.209 2.443 -2.262 1.00 0.00 N
|
| 256 |
+
ATOM 255 CA LEU A 34 4.802 1.114 -2.377 1.00 0.00 C
|
| 257 |
+
ATOM 256 C LEU A 34 4.209 0.164 -1.342 1.00 0.00 C
|
| 258 |
+
ATOM 257 CB LEU A 34 6.322 1.189 -2.206 1.00 0.00 C
|
| 259 |
+
ATOM 258 O LEU A 34 3.628 0.606 -0.348 1.00 0.00 O
|
| 260 |
+
ATOM 259 CG LEU A 34 6.828 1.776 -0.888 1.00 0.00 C
|
| 261 |
+
ATOM 260 CD1 LEU A 34 6.754 0.730 0.220 1.00 0.00 C
|
| 262 |
+
ATOM 261 CD2 LEU A 34 8.253 2.294 -1.046 1.00 0.00 C
|
| 263 |
+
ATOM 262 N VAL A 35 4.247 -1.070 -1.618 1.00 0.00 N
|
| 264 |
+
ATOM 263 CA VAL A 35 3.882 -2.144 -0.700 1.00 0.00 C
|
| 265 |
+
ATOM 264 C VAL A 35 5.136 -2.898 -0.262 1.00 0.00 C
|
| 266 |
+
ATOM 265 CB VAL A 35 2.871 -3.120 -1.342 1.00 0.00 C
|
| 267 |
+
ATOM 266 O VAL A 35 5.912 -3.364 -1.100 1.00 0.00 O
|
| 268 |
+
ATOM 267 CG1 VAL A 35 2.517 -4.246 -0.371 1.00 0.00 C
|
| 269 |
+
ATOM 268 CG2 VAL A 35 1.613 -2.372 -1.780 1.00 0.00 C
|
| 270 |
+
ATOM 269 N ARG A 36 5.335 -2.961 0.999 1.00 0.00 N
|
| 271 |
+
ATOM 270 CA ARG A 36 6.541 -3.582 1.538 1.00 0.00 C
|
| 272 |
+
ATOM 271 C ARG A 36 6.192 -4.733 2.475 1.00 0.00 C
|
| 273 |
+
ATOM 272 CB ARG A 36 7.396 -2.548 2.273 1.00 0.00 C
|
| 274 |
+
ATOM 273 O ARG A 36 5.094 -4.773 3.035 1.00 0.00 O
|
| 275 |
+
ATOM 274 CG ARG A 36 6.693 -1.891 3.450 1.00 0.00 C
|
| 276 |
+
ATOM 275 CD ARG A 36 7.560 -0.824 4.103 1.00 0.00 C
|
| 277 |
+
ATOM 276 NE ARG A 36 6.869 -0.169 5.209 1.00 0.00 N
|
| 278 |
+
ATOM 277 NH1 ARG A 36 7.404 -1.783 6.771 1.00 0.00 N
|
| 279 |
+
ATOM 278 NH2 ARG A 36 6.153 0.039 7.381 1.00 0.00 N
|
| 280 |
+
ATOM 279 CZ ARG A 36 6.810 -0.639 6.451 1.00 0.00 C
|
| 281 |
+
ATOM 280 N GLN A 37 7.147 -5.589 2.548 1.00 0.00 N
|
| 282 |
+
ATOM 281 CA GLN A 37 7.092 -6.645 3.554 1.00 0.00 C
|
| 283 |
+
ATOM 282 C GLN A 37 7.857 -6.246 4.813 1.00 0.00 C
|
| 284 |
+
ATOM 283 CB GLN A 37 7.650 -7.953 2.993 1.00 0.00 C
|
| 285 |
+
ATOM 284 O GLN A 37 8.986 -5.758 4.732 1.00 0.00 O
|
| 286 |
+
ATOM 285 CG GLN A 37 6.723 -8.642 2.001 1.00 0.00 C
|
| 287 |
+
ATOM 286 CD GLN A 37 7.307 -9.927 1.446 1.00 0.00 C
|
| 288 |
+
ATOM 287 NE2 GLN A 37 6.464 -10.940 1.282 1.00 0.00 N
|
| 289 |
+
ATOM 288 OE1 GLN A 37 8.507 -10.009 1.167 1.00 0.00 O
|
| 290 |
+
ATOM 289 N ARG A 38 7.190 -6.437 5.913 1.00 0.00 N
|
| 291 |
+
ATOM 290 CA ARG A 38 7.863 -6.097 7.161 1.00 0.00 C
|
| 292 |
+
ATOM 291 C ARG A 38 9.011 -7.061 7.444 1.00 0.00 C
|
| 293 |
+
ATOM 292 CB ARG A 38 6.872 -6.107 8.328 1.00 0.00 C
|
| 294 |
+
ATOM 293 O ARG A 38 8.867 -8.273 7.278 1.00 0.00 O
|
| 295 |
+
ATOM 294 CG ARG A 38 5.806 -5.027 8.238 1.00 0.00 C
|
| 296 |
+
ATOM 295 CD ARG A 38 4.878 -5.049 9.445 1.00 0.00 C
|
| 297 |
+
ATOM 296 NE ARG A 38 5.561 -4.606 10.657 1.00 0.00 N
|
| 298 |
+
ATOM 297 NH1 ARG A 38 3.819 -5.137 12.079 1.00 0.00 N
|
| 299 |
+
ATOM 298 NH2 ARG A 38 5.752 -4.229 12.914 1.00 0.00 N
|
| 300 |
+
ATOM 299 CZ ARG A 38 5.042 -4.658 11.881 1.00 0.00 C
|
| 301 |
+
ATOM 300 N VAL A 39 10.131 -6.503 7.837 1.00 0.00 N
|
| 302 |
+
ATOM 301 CA VAL A 39 11.354 -7.276 8.019 1.00 0.00 C
|
| 303 |
+
ATOM 302 C VAL A 39 11.193 -8.229 9.201 1.00 0.00 C
|
| 304 |
+
ATOM 303 CB VAL A 39 12.579 -6.360 8.235 1.00 0.00 C
|
| 305 |
+
ATOM 304 O VAL A 39 11.707 -9.350 9.178 1.00 0.00 O
|
| 306 |
+
ATOM 305 CG1 VAL A 39 13.829 -7.189 8.528 1.00 0.00 C
|
| 307 |
+
ATOM 306 CG2 VAL A 39 12.799 -5.468 7.015 1.00 0.00 C
|
| 308 |
+
ATOM 307 N LYS A 40 10.458 -7.855 10.165 1.00 0.00 N
|
| 309 |
+
ATOM 308 CA LYS A 40 10.358 -8.683 11.364 1.00 0.00 C
|
| 310 |
+
ATOM 309 C LYS A 40 9.379 -9.834 11.156 1.00 0.00 C
|
| 311 |
+
ATOM 310 CB LYS A 40 9.927 -7.838 12.564 1.00 0.00 C
|
| 312 |
+
ATOM 311 O LYS A 40 9.475 -10.865 11.825 1.00 0.00 O
|
| 313 |
+
ATOM 312 CG LYS A 40 10.983 -6.848 13.035 1.00 0.00 C
|
| 314 |
+
ATOM 313 CD LYS A 40 10.545 -6.126 14.303 1.00 0.00 C
|
| 315 |
+
ATOM 314 CE LYS A 40 11.604 -5.142 14.780 1.00 0.00 C
|
| 316 |
+
ATOM 315 NZ LYS A 40 11.156 -4.390 15.991 1.00 0.00 N
|
| 317 |
+
ATOM 316 N ASP A 41 8.432 -9.694 10.321 1.00 0.00 N
|
| 318 |
+
ATOM 317 CA ASP A 41 7.426 -10.708 10.021 1.00 0.00 C
|
| 319 |
+
ATOM 318 C ASP A 41 7.075 -10.710 8.536 1.00 0.00 C
|
| 320 |
+
ATOM 319 CB ASP A 41 6.167 -10.479 10.860 1.00 0.00 C
|
| 321 |
+
ATOM 320 O ASP A 41 6.322 -9.853 8.069 1.00 0.00 O
|
| 322 |
+
ATOM 321 CG ASP A 41 5.207 -11.654 10.822 1.00 0.00 C
|
| 323 |
+
ATOM 322 OD1 ASP A 41 5.298 -12.487 9.894 1.00 0.00 O
|
| 324 |
+
ATOM 323 OD2 ASP A 41 4.350 -11.749 11.727 1.00 0.00 O
|
| 325 |
+
ATOM 324 N ALA A 42 7.675 -11.669 7.925 1.00 0.00 N
|
| 326 |
+
ATOM 325 CA ALA A 42 7.595 -11.761 6.469 1.00 0.00 C
|
| 327 |
+
ATOM 326 C ALA A 42 6.149 -11.931 6.009 1.00 0.00 C
|
| 328 |
+
ATOM 327 CB ALA A 42 8.451 -12.918 5.961 1.00 0.00 C
|
| 329 |
+
ATOM 328 O ALA A 42 5.830 -11.689 4.843 1.00 0.00 O
|
| 330 |
+
ATOM 329 N ALA A 43 5.267 -12.388 6.797 1.00 0.00 N
|
| 331 |
+
ATOM 330 CA ALA A 43 3.874 -12.574 6.400 1.00 0.00 C
|
| 332 |
+
ATOM 331 C ALA A 43 3.104 -11.258 6.471 1.00 0.00 C
|
| 333 |
+
ATOM 332 CB ALA A 43 3.205 -13.627 7.281 1.00 0.00 C
|
| 334 |
+
ATOM 333 O ALA A 43 1.963 -11.175 6.010 1.00 0.00 O
|
| 335 |
+
ATOM 334 N GLU A 44 3.771 -10.290 7.012 1.00 0.00 N
|
| 336 |
+
ATOM 335 CA GLU A 44 3.087 -9.016 7.206 1.00 0.00 C
|
| 337 |
+
ATOM 336 C GLU A 44 3.505 -7.998 6.149 1.00 0.00 C
|
| 338 |
+
ATOM 337 CB GLU A 44 3.365 -8.463 8.607 1.00 0.00 C
|
| 339 |
+
ATOM 338 O GLU A 44 4.687 -7.893 5.814 1.00 0.00 O
|
| 340 |
+
ATOM 339 CG GLU A 44 2.752 -9.292 9.726 1.00 0.00 C
|
| 341 |
+
ATOM 340 CD GLU A 44 2.937 -8.670 11.102 1.00 0.00 C
|
| 342 |
+
ATOM 341 OE1 GLU A 44 3.565 -7.592 11.201 1.00 0.00 O
|
| 343 |
+
ATOM 342 OE2 GLU A 44 2.451 -9.267 12.088 1.00 0.00 O
|
| 344 |
+
ATOM 343 N PHE A 45 2.546 -7.262 5.599 1.00 0.00 N
|
| 345 |
+
ATOM 344 CA PHE A 45 2.754 -6.245 4.575 1.00 0.00 C
|
| 346 |
+
ATOM 345 C PHE A 45 2.257 -4.886 5.054 1.00 0.00 C
|
| 347 |
+
ATOM 346 CB PHE A 45 2.044 -6.637 3.276 1.00 0.00 C
|
| 348 |
+
ATOM 347 O PHE A 45 1.422 -4.807 5.957 1.00 0.00 O
|
| 349 |
+
ATOM 348 CG PHE A 45 2.573 -7.899 2.650 1.00 0.00 C
|
| 350 |
+
ATOM 349 CD1 PHE A 45 3.601 -7.850 1.717 1.00 0.00 C
|
| 351 |
+
ATOM 350 CD2 PHE A 45 2.043 -9.134 2.997 1.00 0.00 C
|
| 352 |
+
ATOM 351 CE1 PHE A 45 4.094 -9.017 1.137 1.00 0.00 C
|
| 353 |
+
ATOM 352 CE2 PHE A 45 2.529 -10.305 2.422 1.00 0.00 C
|
| 354 |
+
ATOM 353 CZ PHE A 45 3.554 -10.243 1.491 1.00 0.00 C
|
| 355 |
+
ATOM 354 N ALA A 46 2.760 -3.906 4.514 1.00 0.00 N
|
| 356 |
+
ATOM 355 CA ALA A 46 2.316 -2.536 4.757 1.00 0.00 C
|
| 357 |
+
ATOM 356 C ALA A 46 2.356 -1.710 3.475 1.00 0.00 C
|
| 358 |
+
ATOM 357 CB ALA A 46 3.177 -1.881 5.835 1.00 0.00 C
|
| 359 |
+
ATOM 358 O ALA A 46 3.237 -1.900 2.633 1.00 0.00 O
|
| 360 |
+
ATOM 359 N ILE A 47 1.398 -0.872 3.323 1.00 0.00 N
|
| 361 |
+
ATOM 360 CA ILE A 47 1.412 0.155 2.287 1.00 0.00 C
|
| 362 |
+
ATOM 361 C ILE A 47 2.033 1.437 2.839 1.00 0.00 C
|
| 363 |
+
ATOM 362 CB ILE A 47 -0.009 0.436 1.750 1.00 0.00 C
|
| 364 |
+
ATOM 363 O ILE A 47 1.660 1.898 3.920 1.00 0.00 O
|
| 365 |
+
ATOM 364 CG1 ILE A 47 -0.612 -0.837 1.145 1.00 0.00 C
|
| 366 |
+
ATOM 365 CG2 ILE A 47 0.017 1.571 0.722 1.00 0.00 C
|
| 367 |
+
ATOM 366 CD1 ILE A 47 -2.124 -0.785 0.972 1.00 0.00 C
|
| 368 |
+
ATOM 367 N SER A 48 3.017 1.971 2.190 1.00 0.00 N
|
| 369 |
+
ATOM 368 CA SER A 48 3.529 3.314 2.442 1.00 0.00 C
|
| 370 |
+
ATOM 369 C SER A 48 3.161 4.268 1.311 1.00 0.00 C
|
| 371 |
+
ATOM 370 CB SER A 48 5.047 3.284 2.622 1.00 0.00 C
|
| 372 |
+
ATOM 371 O SER A 48 3.395 3.968 0.139 1.00 0.00 O
|
| 373 |
+
ATOM 372 OG SER A 48 5.409 2.454 3.713 1.00 0.00 O
|
| 374 |
+
ATOM 373 N ILE A 49 2.598 5.428 1.688 1.00 0.00 N
|
| 375 |
+
ATOM 374 CA ILE A 49 2.143 6.351 0.653 1.00 0.00 C
|
| 376 |
+
ATOM 375 C ILE A 49 2.489 7.783 1.051 1.00 0.00 C
|
| 377 |
+
ATOM 376 CB ILE A 49 0.623 6.215 0.404 1.00 0.00 C
|
| 378 |
+
ATOM 377 O ILE A 49 2.306 8.175 2.206 1.00 0.00 O
|
| 379 |
+
ATOM 378 CG1 ILE A 49 0.177 7.179 -0.700 1.00 0.00 C
|
| 380 |
+
ATOM 379 CG2 ILE A 49 -0.160 6.460 1.697 1.00 0.00 C
|
| 381 |
+
ATOM 380 CD1 ILE A 49 -1.206 6.878 -1.263 1.00 0.00 C
|
| 382 |
+
ATOM 381 N LYS A 50 2.941 8.517 0.058 1.00 0.00 N
|
| 383 |
+
ATOM 382 CA LYS A 50 3.182 9.947 0.228 1.00 0.00 C
|
| 384 |
+
ATOM 383 C LYS A 50 1.875 10.733 0.193 1.00 0.00 C
|
| 385 |
+
ATOM 384 CB LYS A 50 4.133 10.464 -0.852 1.00 0.00 C
|
| 386 |
+
ATOM 385 O LYS A 50 1.139 10.681 -0.794 1.00 0.00 O
|
| 387 |
+
ATOM 386 CG LYS A 50 4.453 11.947 -0.738 1.00 0.00 C
|
| 388 |
+
ATOM 387 CD LYS A 50 5.392 12.228 0.427 1.00 0.00 C
|
| 389 |
+
ATOM 388 CE LYS A 50 5.851 13.680 0.439 1.00 0.00 C
|
| 390 |
+
ATOM 389 NZ LYS A 50 7.138 13.849 1.178 1.00 0.00 N
|
| 391 |
+
ATOM 390 N TYR A 51 1.601 11.418 1.298 1.00 0.00 N
|
| 392 |
+
ATOM 391 CA TYR A 51 0.390 12.224 1.402 1.00 0.00 C
|
| 393 |
+
ATOM 392 C TYR A 51 0.629 13.459 2.263 1.00 0.00 C
|
| 394 |
+
ATOM 393 CB TYR A 51 -0.760 11.397 1.984 1.00 0.00 C
|
| 395 |
+
ATOM 394 O TYR A 51 1.026 13.346 3.425 1.00 0.00 O
|
| 396 |
+
ATOM 395 CG TYR A 51 -2.076 12.134 2.028 1.00 0.00 C
|
| 397 |
+
ATOM 396 CD1 TYR A 51 -2.794 12.386 0.862 1.00 0.00 C
|
| 398 |
+
ATOM 397 CD2 TYR A 51 -2.603 12.580 3.235 1.00 0.00 C
|
| 399 |
+
ATOM 398 CE1 TYR A 51 -4.007 13.067 0.897 1.00 0.00 C
|
| 400 |
+
ATOM 399 CE2 TYR A 51 -3.816 13.261 3.283 1.00 0.00 C
|
| 401 |
+
ATOM 400 OH TYR A 51 -5.709 14.173 2.152 1.00 0.00 O
|
| 402 |
+
ATOM 401 CZ TYR A 51 -4.509 13.499 2.111 1.00 0.00 C
|
| 403 |
+
ATOM 402 N ASN A 52 0.313 14.618 1.696 1.00 0.00 N
|
| 404 |
+
ATOM 403 CA ASN A 52 0.432 15.905 2.373 1.00 0.00 C
|
| 405 |
+
ATOM 404 C ASN A 52 1.801 16.070 3.026 1.00 0.00 C
|
| 406 |
+
ATOM 405 CB ASN A 52 -0.676 16.069 3.416 1.00 0.00 C
|
| 407 |
+
ATOM 406 O ASN A 52 1.893 16.364 4.220 1.00 0.00 O
|
| 408 |
+
ATOM 407 CG ASN A 52 -2.027 16.354 2.790 1.00 0.00 C
|
| 409 |
+
ATOM 408 ND2 ASN A 52 -3.071 16.359 3.612 1.00 0.00 N
|
| 410 |
+
ATOM 409 OD1 ASN A 52 -2.133 16.566 1.580 1.00 0.00 O
|
| 411 |
+
ATOM 410 N VAL A 53 2.853 15.863 2.372 1.00 0.00 N
|
| 412 |
+
ATOM 411 CA VAL A 53 4.238 16.109 2.761 1.00 0.00 C
|
| 413 |
+
ATOM 412 C VAL A 53 4.680 15.066 3.786 1.00 0.00 C
|
| 414 |
+
ATOM 413 CB VAL A 53 4.421 17.531 3.336 1.00 0.00 C
|
| 415 |
+
ATOM 414 O VAL A 53 5.801 15.123 4.295 1.00 0.00 O
|
| 416 |
+
ATOM 415 CG1 VAL A 53 5.892 17.805 3.641 1.00 0.00 C
|
| 417 |
+
ATOM 416 CG2 VAL A 53 3.869 18.574 2.366 1.00 0.00 C
|
| 418 |
+
ATOM 417 N GLU A 54 3.757 14.085 4.047 1.00 0.00 N
|
| 419 |
+
ATOM 418 CA GLU A 54 4.149 13.015 4.958 1.00 0.00 C
|
| 420 |
+
ATOM 419 C GLU A 54 3.985 11.646 4.305 1.00 0.00 C
|
| 421 |
+
ATOM 420 CB GLU A 54 3.331 13.082 6.251 1.00 0.00 C
|
| 422 |
+
ATOM 421 O GLU A 54 3.238 11.501 3.335 1.00 0.00 O
|
| 423 |
+
ATOM 422 CG GLU A 54 3.559 14.350 7.059 1.00 0.00 C
|
| 424 |
+
ATOM 423 CD GLU A 54 2.794 14.372 8.372 1.00 0.00 C
|
| 425 |
+
ATOM 424 OE1 GLU A 54 1.909 13.509 8.573 1.00 0.00 O
|
| 426 |
+
ATOM 425 OE2 GLU A 54 3.081 15.259 9.207 1.00 0.00 O
|
| 427 |
+
ATOM 426 N VAL A 55 4.724 10.735 4.795 1.00 0.00 N
|
| 428 |
+
ATOM 427 CA VAL A 55 4.528 9.346 4.393 1.00 0.00 C
|
| 429 |
+
ATOM 428 C VAL A 55 3.624 8.639 5.401 1.00 0.00 C
|
| 430 |
+
ATOM 429 CB VAL A 55 5.873 8.597 4.266 1.00 0.00 C
|
| 431 |
+
ATOM 430 O VAL A 55 3.921 8.611 6.597 1.00 0.00 O
|
| 432 |
+
ATOM 431 CG1 VAL A 55 5.645 7.142 3.859 1.00 0.00 C
|
| 433 |
+
ATOM 432 CG2 VAL A 55 6.781 9.299 3.258 1.00 0.00 C
|
| 434 |
+
ATOM 433 N LYS A 56 2.528 8.152 4.985 1.00 0.00 N
|
| 435 |
+
ATOM 434 CA LYS A 56 1.603 7.377 5.805 1.00 0.00 C
|
| 436 |
+
ATOM 435 C LYS A 56 1.839 5.879 5.635 1.00 0.00 C
|
| 437 |
+
ATOM 436 CB LYS A 56 0.155 7.723 5.454 1.00 0.00 C
|
| 438 |
+
ATOM 437 O LYS A 56 2.135 5.414 4.533 1.00 0.00 O
|
| 439 |
+
ATOM 438 CG LYS A 56 -0.153 9.212 5.496 1.00 0.00 C
|
| 440 |
+
ATOM 439 CD LYS A 56 -0.097 9.756 6.917 1.00 0.00 C
|
| 441 |
+
ATOM 440 CE LYS A 56 -0.463 11.233 6.968 1.00 0.00 C
|
| 442 |
+
ATOM 441 NZ LYS A 56 -0.344 11.787 8.350 1.00 0.00 N
|
| 443 |
+
ATOM 442 N HIS A 57 1.711 5.140 6.716 1.00 0.00 N
|
| 444 |
+
ATOM 443 CA HIS A 57 1.900 3.693 6.711 1.00 0.00 C
|
| 445 |
+
ATOM 444 C HIS A 57 0.622 2.970 7.118 1.00 0.00 C
|
| 446 |
+
ATOM 445 CB HIS A 57 3.047 3.301 7.644 1.00 0.00 C
|
| 447 |
+
ATOM 446 O HIS A 57 0.056 3.247 8.180 1.00 0.00 O
|
| 448 |
+
ATOM 447 CG HIS A 57 4.336 3.990 7.333 1.00 0.00 C
|
| 449 |
+
ATOM 448 CD2 HIS A 57 4.922 5.074 7.893 1.00 0.00 C
|
| 450 |
+
ATOM 449 ND1 HIS A 57 5.183 3.569 6.330 1.00 0.00 N
|
| 451 |
+
ATOM 450 CE1 HIS A 57 6.236 4.367 6.287 1.00 0.00 C
|
| 452 |
+
ATOM 451 NE2 HIS A 57 6.103 5.289 7.225 1.00 0.00 N
|
| 453 |
+
ATOM 452 N ILE A 58 0.181 2.107 6.250 1.00 0.00 N
|
| 454 |
+
ATOM 453 CA ILE A 58 -1.050 1.352 6.457 1.00 0.00 C
|
| 455 |
+
ATOM 454 C ILE A 58 -0.727 -0.134 6.586 1.00 0.00 C
|
| 456 |
+
ATOM 455 CB ILE A 58 -2.055 1.584 5.307 1.00 0.00 C
|
| 457 |
+
ATOM 456 O ILE A 58 -0.266 -0.762 5.630 1.00 0.00 O
|
| 458 |
+
ATOM 457 CG1 ILE A 58 -2.357 3.080 5.156 1.00 0.00 C
|
| 459 |
+
ATOM 458 CG2 ILE A 58 -3.342 0.788 5.546 1.00 0.00 C
|
| 460 |
+
ATOM 459 CD1 ILE A 58 -3.055 3.441 3.852 1.00 0.00 C
|
| 461 |
+
ATOM 460 N LYS A 59 -1.016 -0.666 7.721 1.00 0.00 N
|
| 462 |
+
ATOM 461 CA LYS A 59 -0.813 -2.096 7.936 1.00 0.00 C
|
| 463 |
+
ATOM 462 C LYS A 59 -1.831 -2.919 7.151 1.00 0.00 C
|
| 464 |
+
ATOM 463 CB LYS A 59 -0.904 -2.433 9.425 1.00 0.00 C
|
| 465 |
+
ATOM 464 O LYS A 59 -3.023 -2.606 7.151 1.00 0.00 O
|
| 466 |
+
ATOM 465 CG LYS A 59 -0.592 -3.886 9.751 1.00 0.00 C
|
| 467 |
+
ATOM 466 CD LYS A 59 -0.660 -4.150 11.250 1.00 0.00 C
|
| 468 |
+
ATOM 467 CE LYS A 59 -0.364 -5.608 11.576 1.00 0.00 C
|
| 469 |
+
ATOM 468 NZ LYS A 59 -0.417 -5.868 13.045 1.00 0.00 N
|
| 470 |
+
ATOM 469 N ILE A 60 -1.307 -3.966 6.470 1.00 0.00 N
|
| 471 |
+
ATOM 470 CA ILE A 60 -2.194 -4.924 5.818 1.00 0.00 C
|
| 472 |
+
ATOM 471 C ILE A 60 -2.367 -6.153 6.707 1.00 0.00 C
|
| 473 |
+
ATOM 472 CB ILE A 60 -1.658 -5.336 4.429 1.00 0.00 C
|
| 474 |
+
ATOM 473 O ILE A 60 -1.393 -6.842 7.020 1.00 0.00 O
|
| 475 |
+
ATOM 474 CG1 ILE A 60 -1.489 -4.104 3.534 1.00 0.00 C
|
| 476 |
+
ATOM 475 CG2 ILE A 60 -2.587 -6.365 3.776 1.00 0.00 C
|
| 477 |
+
ATOM 476 CD1 ILE A 60 -0.688 -4.365 2.267 1.00 0.00 C
|
| 478 |
+
ATOM 477 N MET A 61 -3.492 -6.382 7.120 1.00 0.00 N
|
| 479 |
+
ATOM 478 CA MET A 61 -3.809 -7.535 7.958 1.00 0.00 C
|
| 480 |
+
ATOM 479 C MET A 61 -4.088 -8.768 7.106 1.00 0.00 C
|
| 481 |
+
ATOM 480 CB MET A 61 -5.013 -7.233 8.853 1.00 0.00 C
|
| 482 |
+
ATOM 481 O MET A 61 -4.821 -8.693 6.119 1.00 0.00 O
|
| 483 |
+
ATOM 482 CG MET A 61 -4.795 -6.066 9.801 1.00 0.00 C
|
| 484 |
+
ATOM 483 SD MET A 61 -6.362 -5.452 10.533 1.00 0.00 S
|
| 485 |
+
ATOM 484 CE MET A 61 -7.058 -4.572 9.106 1.00 0.00 C
|
| 486 |
+
ATOM 485 N THR A 62 -3.444 -9.871 7.481 1.00 0.00 N
|
| 487 |
+
ATOM 486 CA THR A 62 -3.622 -11.131 6.770 1.00 0.00 C
|
| 488 |
+
ATOM 487 C THR A 62 -4.183 -12.203 7.700 1.00 0.00 C
|
| 489 |
+
ATOM 488 CB THR A 62 -2.297 -11.620 6.158 1.00 0.00 C
|
| 490 |
+
ATOM 489 O THR A 62 -3.578 -12.519 8.726 1.00 0.00 O
|
| 491 |
+
ATOM 490 CG2 THR A 62 -1.764 -10.626 5.132 1.00 0.00 C
|
| 492 |
+
ATOM 491 OG1 THR A 62 -1.327 -11.780 7.201 1.00 0.00 O
|
| 493 |
+
ATOM 492 N ALA A 63 -5.336 -12.239 7.941 1.00 0.00 N
|
| 494 |
+
ATOM 493 CA ALA A 63 -6.003 -13.271 8.731 1.00 0.00 C
|
| 495 |
+
ATOM 494 C ALA A 63 -6.877 -14.159 7.848 1.00 0.00 C
|
| 496 |
+
ATOM 495 CB ALA A 63 -6.840 -12.637 9.838 1.00 0.00 C
|
| 497 |
+
ATOM 496 O ALA A 63 -7.567 -13.666 6.953 1.00 0.00 O
|
| 498 |
+
ATOM 497 N GLU A 64 -6.780 -15.523 8.034 1.00 0.00 N
|
| 499 |
+
ATOM 498 CA GLU A 64 -7.577 -16.525 7.335 1.00 0.00 C
|
| 500 |
+
ATOM 499 C GLU A 64 -7.338 -16.471 5.829 1.00 0.00 C
|
| 501 |
+
ATOM 500 CB GLU A 64 -9.066 -16.334 7.638 1.00 0.00 C
|
| 502 |
+
ATOM 501 O GLU A 64 -8.261 -16.683 5.040 1.00 0.00 O
|
| 503 |
+
ATOM 502 CG GLU A 64 -9.427 -16.536 9.102 1.00 0.00 C
|
| 504 |
+
ATOM 503 CD GLU A 64 -10.900 -16.298 9.395 1.00 0.00 C
|
| 505 |
+
ATOM 504 OE1 GLU A 64 -11.667 -16.001 8.451 1.00 0.00 O
|
| 506 |
+
ATOM 505 OE2 GLU A 64 -11.289 -16.407 10.579 1.00 0.00 O
|
| 507 |
+
ATOM 506 N GLY A 65 -6.177 -16.027 5.484 1.00 0.00 N
|
| 508 |
+
ATOM 507 CA GLY A 65 -5.797 -16.050 4.081 1.00 0.00 C
|
| 509 |
+
ATOM 508 C GLY A 65 -6.341 -14.871 3.296 1.00 0.00 C
|
| 510 |
+
ATOM 509 O GLY A 65 -6.267 -14.849 2.066 1.00 0.00 O
|
| 511 |
+
ATOM 510 N LEU A 66 -6.932 -13.941 3.986 1.00 0.00 N
|
| 512 |
+
ATOM 511 CA LEU A 66 -7.467 -12.752 3.332 1.00 0.00 C
|
| 513 |
+
ATOM 512 C LEU A 66 -6.631 -11.522 3.669 1.00 0.00 C
|
| 514 |
+
ATOM 513 CB LEU A 66 -8.923 -12.522 3.748 1.00 0.00 C
|
| 515 |
+
ATOM 514 O LEU A 66 -5.960 -11.487 4.704 1.00 0.00 O
|
| 516 |
+
ATOM 515 CG LEU A 66 -9.914 -13.629 3.388 1.00 0.00 C
|
| 517 |
+
ATOM 516 CD1 LEU A 66 -11.260 -13.377 4.060 1.00 0.00 C
|
| 518 |
+
ATOM 517 CD2 LEU A 66 -10.077 -13.729 1.875 1.00 0.00 C
|
| 519 |
+
ATOM 518 N TYR A 67 -6.645 -10.570 2.754 1.00 0.00 N
|
| 520 |
+
ATOM 519 CA TYR A 67 -5.913 -9.317 2.909 1.00 0.00 C
|
| 521 |
+
ATOM 520 C TYR A 67 -6.868 -8.151 3.123 1.00 0.00 C
|
| 522 |
+
ATOM 521 CB TYR A 67 -5.033 -9.055 1.683 1.00 0.00 C
|
| 523 |
+
ATOM 522 O TYR A 67 -7.827 -7.978 2.367 1.00 0.00 O
|
| 524 |
+
ATOM 523 CG TYR A 67 -3.958 -10.094 1.474 1.00 0.00 C
|
| 525 |
+
ATOM 524 CD1 TYR A 67 -2.642 -9.850 1.860 1.00 0.00 C
|
| 526 |
+
ATOM 525 CD2 TYR A 67 -4.255 -11.320 0.888 1.00 0.00 C
|
| 527 |
+
ATOM 526 CE1 TYR A 67 -1.647 -10.803 1.667 1.00 0.00 C
|
| 528 |
+
ATOM 527 CE2 TYR A 67 -3.269 -12.280 0.690 1.00 0.00 C
|
| 529 |
+
ATOM 528 OH TYR A 67 -0.990 -12.961 0.889 1.00 0.00 O
|
| 530 |
+
ATOM 529 CZ TYR A 67 -1.970 -12.013 1.082 1.00 0.00 C
|
| 531 |
+
ATOM 530 N ARG A 68 -6.531 -7.324 4.120 1.00 0.00 N
|
| 532 |
+
ATOM 531 CA ARG A 68 -7.373 -6.157 4.365 1.00 0.00 C
|
| 533 |
+
ATOM 532 C ARG A 68 -6.595 -5.062 5.085 1.00 0.00 C
|
| 534 |
+
ATOM 533 CB ARG A 68 -8.609 -6.547 5.180 1.00 0.00 C
|
| 535 |
+
ATOM 534 O ARG A 68 -5.613 -5.342 5.775 1.00 0.00 O
|
| 536 |
+
ATOM 535 CG ARG A 68 -8.286 -7.135 6.544 1.00 0.00 C
|
| 537 |
+
ATOM 536 CD ARG A 68 -9.527 -7.693 7.226 1.00 0.00 C
|
| 538 |
+
ATOM 537 NE ARG A 68 -9.948 -8.957 6.629 1.00 0.00 N
|
| 539 |
+
ATOM 538 NH1 ARG A 68 -9.693 -10.194 8.563 1.00 0.00 N
|
| 540 |
+
ATOM 539 NH2 ARG A 68 -10.413 -11.206 6.638 1.00 0.00 N
|
| 541 |
+
ATOM 540 CZ ARG A 68 -10.016 -10.116 7.278 1.00 0.00 C
|
| 542 |
+
ATOM 541 N ILE A 69 -7.190 -3.802 4.947 1.00 0.00 N
|
| 543 |
+
ATOM 542 CA ILE A 69 -6.604 -2.700 5.702 1.00 0.00 C
|
| 544 |
+
ATOM 543 C ILE A 69 -7.619 -2.171 6.713 1.00 0.00 C
|
| 545 |
+
ATOM 544 CB ILE A 69 -6.134 -1.562 4.769 1.00 0.00 C
|
| 546 |
+
ATOM 545 O ILE A 69 -7.274 -1.374 7.590 1.00 0.00 O
|
| 547 |
+
ATOM 546 CG1 ILE A 69 -7.326 -0.961 4.015 1.00 0.00 C
|
| 548 |
+
ATOM 547 CG2 ILE A 69 -5.068 -2.070 3.793 1.00 0.00 C
|
| 549 |
+
ATOM 548 CD1 ILE A 69 -6.977 0.260 3.176 1.00 0.00 C
|
| 550 |
+
ATOM 549 N THR A 70 -8.845 -2.545 6.565 1.00 0.00 N
|
| 551 |
+
ATOM 550 CA THR A 70 -9.935 -2.346 7.512 1.00 0.00 C
|
| 552 |
+
ATOM 551 C THR A 70 -10.805 -3.596 7.608 1.00 0.00 C
|
| 553 |
+
ATOM 552 CB THR A 70 -10.807 -1.141 7.115 1.00 0.00 C
|
| 554 |
+
ATOM 553 O THR A 70 -10.687 -4.504 6.782 1.00 0.00 O
|
| 555 |
+
ATOM 554 CG2 THR A 70 -9.949 0.077 6.790 1.00 0.00 C
|
| 556 |
+
ATOM 555 OG1 THR A 70 -11.587 -1.482 5.962 1.00 0.00 O
|
| 557 |
+
ATOM 556 N GLU A 71 -11.664 -3.670 8.519 1.00 0.00 N
|
| 558 |
+
ATOM 557 CA GLU A 71 -12.544 -4.821 8.696 1.00 0.00 C
|
| 559 |
+
ATOM 558 C GLU A 71 -13.697 -4.792 7.698 1.00 0.00 C
|
| 560 |
+
ATOM 559 CB GLU A 71 -13.088 -4.866 10.126 1.00 0.00 C
|
| 561 |
+
ATOM 560 O GLU A 71 -14.448 -5.763 7.580 1.00 0.00 O
|
| 562 |
+
ATOM 561 CG GLU A 71 -12.020 -5.107 11.183 1.00 0.00 C
|
| 563 |
+
ATOM 562 CD GLU A 71 -11.357 -6.471 11.067 1.00 0.00 C
|
| 564 |
+
ATOM 563 OE1 GLU A 71 -12.012 -7.425 10.590 1.00 0.00 O
|
| 565 |
+
ATOM 564 OE2 GLU A 71 -10.173 -6.585 11.456 1.00 0.00 O
|
| 566 |
+
ATOM 565 N LYS A 72 -13.864 -3.808 6.974 1.00 0.00 N
|
| 567 |
+
ATOM 566 CA LYS A 72 -15.042 -3.611 6.132 1.00 0.00 C
|
| 568 |
+
ATOM 567 C LYS A 72 -14.895 -4.345 4.802 1.00 0.00 C
|
| 569 |
+
ATOM 568 CB LYS A 72 -15.284 -2.122 5.885 1.00 0.00 C
|
| 570 |
+
ATOM 569 O LYS A 72 -15.890 -4.739 4.192 1.00 0.00 O
|
| 571 |
+
ATOM 570 CG LYS A 72 -15.704 -1.348 7.126 1.00 0.00 C
|
| 572 |
+
ATOM 571 CD LYS A 72 -16.006 0.108 6.801 1.00 0.00 C
|
| 573 |
+
ATOM 572 CE LYS A 72 -16.420 0.885 8.044 1.00 0.00 C
|
| 574 |
+
ATOM 573 NZ LYS A 72 -16.633 2.333 7.747 1.00 0.00 N
|
| 575 |
+
ATOM 574 N LYS A 73 -13.694 -4.529 4.424 1.00 0.00 N
|
| 576 |
+
ATOM 575 CA LYS A 73 -13.475 -5.139 3.116 1.00 0.00 C
|
| 577 |
+
ATOM 576 C LYS A 73 -12.243 -6.038 3.128 1.00 0.00 C
|
| 578 |
+
ATOM 577 CB LYS A 73 -13.329 -4.063 2.040 1.00 0.00 C
|
| 579 |
+
ATOM 578 O LYS A 73 -11.189 -5.649 3.636 1.00 0.00 O
|
| 580 |
+
ATOM 579 CG LYS A 73 -13.401 -4.597 0.616 1.00 0.00 C
|
| 581 |
+
ATOM 580 CD LYS A 73 -13.523 -3.469 -0.399 1.00 0.00 C
|
| 582 |
+
ATOM 581 CE LYS A 73 -13.739 -4.004 -1.808 1.00 0.00 C
|
| 583 |
+
ATOM 582 NZ LYS A 73 -15.176 -4.325 -2.065 1.00 0.00 N
|
| 584 |
+
ATOM 583 N ALA A 74 -12.445 -7.214 2.540 1.00 0.00 N
|
| 585 |
+
ATOM 584 CA ALA A 74 -11.371 -8.201 2.472 1.00 0.00 C
|
| 586 |
+
ATOM 585 C ALA A 74 -11.146 -8.669 1.037 1.00 0.00 C
|
| 587 |
+
ATOM 586 CB ALA A 74 -11.686 -9.392 3.374 1.00 0.00 C
|
| 588 |
+
ATOM 587 O ALA A 74 -12.082 -8.703 0.235 1.00 0.00 O
|
| 589 |
+
ATOM 588 N PHE A 75 -9.896 -9.061 0.790 1.00 0.00 N
|
| 590 |
+
ATOM 589 CA PHE A 75 -9.514 -9.481 -0.554 1.00 0.00 C
|
| 591 |
+
ATOM 590 C PHE A 75 -8.761 -10.805 -0.514 1.00 0.00 C
|
| 592 |
+
ATOM 591 CB PHE A 75 -8.654 -8.408 -1.229 1.00 0.00 C
|
| 593 |
+
ATOM 592 O PHE A 75 -8.082 -11.109 0.469 1.00 0.00 O
|
| 594 |
+
ATOM 593 CG PHE A 75 -9.314 -7.058 -1.304 1.00 0.00 C
|
| 595 |
+
ATOM 594 CD1 PHE A 75 -10.035 -6.683 -2.431 1.00 0.00 C
|
| 596 |
+
ATOM 595 CD2 PHE A 75 -9.215 -6.164 -0.247 1.00 0.00 C
|
| 597 |
+
ATOM 596 CE1 PHE A 75 -10.648 -5.434 -2.504 1.00 0.00 C
|
| 598 |
+
ATOM 597 CE2 PHE A 75 -9.825 -4.914 -0.311 1.00 0.00 C
|
| 599 |
+
ATOM 598 CZ PHE A 75 -10.540 -4.551 -1.441 1.00 0.00 C
|
| 600 |
+
ATOM 599 N ARG A 76 -8.856 -11.583 -1.609 1.00 0.00 N
|
| 601 |
+
ATOM 600 CA ARG A 76 -8.220 -12.895 -1.668 1.00 0.00 C
|
| 602 |
+
ATOM 601 C ARG A 76 -6.715 -12.766 -1.874 1.00 0.00 C
|
| 603 |
+
ATOM 602 CB ARG A 76 -8.832 -13.740 -2.787 1.00 0.00 C
|
| 604 |
+
ATOM 603 O ARG A 76 -5.965 -13.711 -1.625 1.00 0.00 O
|
| 605 |
+
ATOM 604 CG ARG A 76 -10.252 -14.203 -2.504 1.00 0.00 C
|
| 606 |
+
ATOM 605 CD ARG A 76 -10.764 -15.147 -3.582 1.00 0.00 C
|
| 607 |
+
ATOM 606 NE ARG A 76 -12.124 -15.598 -3.302 1.00 0.00 N
|
| 608 |
+
ATOM 607 NH1 ARG A 76 -12.250 -17.014 -5.123 1.00 0.00 N
|
| 609 |
+
ATOM 608 NH2 ARG A 76 -14.031 -16.815 -3.696 1.00 0.00 N
|
| 610 |
+
ATOM 609 CZ ARG A 76 -12.799 -16.475 -4.042 1.00 0.00 C
|
| 611 |
+
ATOM 610 N GLY A 77 -6.336 -11.587 -2.380 1.00 0.00 N
|
| 612 |
+
ATOM 611 CA GLY A 77 -4.917 -11.406 -2.641 1.00 0.00 C
|
| 613 |
+
ATOM 612 C GLY A 77 -4.469 -9.962 -2.522 1.00 0.00 C
|
| 614 |
+
ATOM 613 O GLY A 77 -5.290 -9.044 -2.582 1.00 0.00 O
|
| 615 |
+
ATOM 614 N LEU A 78 -3.141 -9.894 -2.309 1.00 0.00 N
|
| 616 |
+
ATOM 615 CA LEU A 78 -2.544 -8.573 -2.142 1.00 0.00 C
|
| 617 |
+
ATOM 616 C LEU A 78 -2.760 -7.719 -3.386 1.00 0.00 C
|
| 618 |
+
ATOM 617 CB LEU A 78 -1.047 -8.695 -1.845 1.00 0.00 C
|
| 619 |
+
ATOM 618 O LEU A 78 -3.077 -6.532 -3.283 1.00 0.00 O
|
| 620 |
+
ATOM 619 CG LEU A 78 -0.308 -7.390 -1.544 1.00 0.00 C
|
| 621 |
+
ATOM 620 CD1 LEU A 78 -0.987 -6.650 -0.397 1.00 0.00 C
|
| 622 |
+
ATOM 621 CD2 LEU A 78 1.155 -7.668 -1.216 1.00 0.00 C
|
| 623 |
+
ATOM 622 N THR A 79 -2.647 -8.281 -4.622 1.00 0.00 N
|
| 624 |
+
ATOM 623 CA THR A 79 -2.807 -7.554 -5.876 1.00 0.00 C
|
| 625 |
+
ATOM 624 C THR A 79 -4.215 -6.976 -5.989 1.00 0.00 C
|
| 626 |
+
ATOM 625 CB THR A 79 -2.524 -8.461 -7.088 1.00 0.00 C
|
| 627 |
+
ATOM 626 O THR A 79 -4.387 -5.816 -6.373 1.00 0.00 O
|
| 628 |
+
ATOM 627 CG2 THR A 79 -2.683 -7.696 -8.397 1.00 0.00 C
|
| 629 |
+
ATOM 628 OG1 THR A 79 -1.184 -8.961 -7.000 1.00 0.00 O
|
| 630 |
+
ATOM 629 N GLU A 80 -5.189 -7.749 -5.656 1.00 0.00 N
|
| 631 |
+
ATOM 630 CA GLU A 80 -6.570 -7.279 -5.725 1.00 0.00 C
|
| 632 |
+
ATOM 631 C GLU A 80 -6.810 -6.127 -4.755 1.00 0.00 C
|
| 633 |
+
ATOM 632 CB GLU A 80 -7.544 -8.425 -5.434 1.00 0.00 C
|
| 634 |
+
ATOM 633 O GLU A 80 -7.516 -5.170 -5.081 1.00 0.00 O
|
| 635 |
+
ATOM 634 CG GLU A 80 -9.003 -8.066 -5.672 1.00 0.00 C
|
| 636 |
+
ATOM 635 CD GLU A 80 -9.960 -9.202 -5.348 1.00 0.00 C
|
| 637 |
+
ATOM 636 OE1 GLU A 80 -9.493 -10.299 -4.964 1.00 0.00 O
|
| 638 |
+
ATOM 637 OE2 GLU A 80 -11.187 -8.996 -5.482 1.00 0.00 O
|
| 639 |
+
ATOM 638 N LEU A 81 -6.249 -6.259 -3.594 1.00 0.00 N
|
| 640 |
+
ATOM 639 CA LEU A 81 -6.380 -5.188 -2.612 1.00 0.00 C
|
| 641 |
+
ATOM 640 C LEU A 81 -5.798 -3.885 -3.150 1.00 0.00 C
|
| 642 |
+
ATOM 641 CB LEU A 81 -5.683 -5.570 -1.304 1.00 0.00 C
|
| 643 |
+
ATOM 642 O LEU A 81 -6.457 -2.842 -3.109 1.00 0.00 O
|
| 644 |
+
ATOM 643 CG LEU A 81 -5.756 -4.545 -0.172 1.00 0.00 C
|
| 645 |
+
ATOM 644 CD1 LEU A 81 -5.656 -5.241 1.180 1.00 0.00 C
|
| 646 |
+
ATOM 645 CD2 LEU A 81 -4.656 -3.500 -0.325 1.00 0.00 C
|
| 647 |
+
ATOM 646 N VAL A 82 -4.575 -3.942 -3.685 1.00 0.00 N
|
| 648 |
+
ATOM 647 CA VAL A 82 -3.895 -2.752 -4.185 1.00 0.00 C
|
| 649 |
+
ATOM 648 C VAL A 82 -4.674 -2.168 -5.363 1.00 0.00 C
|
| 650 |
+
ATOM 649 CB VAL A 82 -2.442 -3.064 -4.609 1.00 0.00 C
|
| 651 |
+
ATOM 650 O VAL A 82 -4.897 -0.957 -5.428 1.00 0.00 O
|
| 652 |
+
ATOM 651 CG1 VAL A 82 -1.817 -1.863 -5.316 1.00 0.00 C
|
| 653 |
+
ATOM 652 CG2 VAL A 82 -1.609 -3.468 -3.395 1.00 0.00 C
|
| 654 |
+
ATOM 653 N GLU A 83 -5.146 -3.002 -6.298 1.00 0.00 N
|
| 655 |
+
ATOM 654 CA GLU A 83 -5.899 -2.537 -7.459 1.00 0.00 C
|
| 656 |
+
ATOM 655 C GLU A 83 -7.179 -1.821 -7.037 1.00 0.00 C
|
| 657 |
+
ATOM 656 CB GLU A 83 -6.233 -3.708 -8.387 1.00 0.00 C
|
| 658 |
+
ATOM 657 O GLU A 83 -7.547 -0.799 -7.620 1.00 0.00 O
|
| 659 |
+
ATOM 658 CG GLU A 83 -5.035 -4.239 -9.161 1.00 0.00 C
|
| 660 |
+
ATOM 659 CD GLU A 83 -5.351 -5.486 -9.971 1.00 0.00 C
|
| 661 |
+
ATOM 660 OE1 GLU A 83 -6.445 -6.068 -9.791 1.00 0.00 O
|
| 662 |
+
ATOM 661 OE2 GLU A 83 -4.497 -5.887 -10.793 1.00 0.00 O
|
| 663 |
+
ATOM 662 N PHE A 84 -7.801 -2.387 -6.041 1.00 0.00 N
|
| 664 |
+
ATOM 663 CA PHE A 84 -9.022 -1.747 -5.564 1.00 0.00 C
|
| 665 |
+
ATOM 664 C PHE A 84 -8.735 -0.334 -5.071 1.00 0.00 C
|
| 666 |
+
ATOM 665 CB PHE A 84 -9.661 -2.573 -4.444 1.00 0.00 C
|
| 667 |
+
ATOM 666 O PHE A 84 -9.443 0.610 -5.429 1.00 0.00 O
|
| 668 |
+
ATOM 667 CG PHE A 84 -10.910 -1.959 -3.874 1.00 0.00 C
|
| 669 |
+
ATOM 668 CD1 PHE A 84 -12.138 -2.132 -4.502 1.00 0.00 C
|
| 670 |
+
ATOM 669 CD2 PHE A 84 -10.858 -1.207 -2.706 1.00 0.00 C
|
| 671 |
+
ATOM 670 CE1 PHE A 84 -13.295 -1.564 -3.977 1.00 0.00 C
|
| 672 |
+
ATOM 671 CE2 PHE A 84 -12.011 -0.636 -2.175 1.00 0.00 C
|
| 673 |
+
ATOM 672 CZ PHE A 84 -13.229 -0.815 -2.812 1.00 0.00 C
|
| 674 |
+
ATOM 673 N TYR A 85 -7.716 -0.112 -4.324 1.00 0.00 N
|
| 675 |
+
ATOM 674 CA TYR A 85 -7.482 1.198 -3.726 1.00 0.00 C
|
| 676 |
+
ATOM 675 C TYR A 85 -6.732 2.110 -4.688 1.00 0.00 C
|
| 677 |
+
ATOM 676 CB TYR A 85 -6.697 1.059 -2.418 1.00 0.00 C
|
| 678 |
+
ATOM 677 O TYR A 85 -6.532 3.293 -4.403 1.00 0.00 O
|
| 679 |
+
ATOM 678 CG TYR A 85 -7.535 0.587 -1.254 1.00 0.00 C
|
| 680 |
+
ATOM 679 CD1 TYR A 85 -8.597 1.352 -0.779 1.00 0.00 C
|
| 681 |
+
ATOM 680 CD2 TYR A 85 -7.265 -0.626 -0.628 1.00 0.00 C
|
| 682 |
+
ATOM 681 CE1 TYR A 85 -9.371 0.922 0.295 1.00 0.00 C
|
| 683 |
+
ATOM 682 CE2 TYR A 85 -8.032 -1.066 0.445 1.00 0.00 C
|
| 684 |
+
ATOM 683 OH TYR A 85 -9.843 -0.719 1.962 1.00 0.00 O
|
| 685 |
+
ATOM 684 CZ TYR A 85 -9.080 -0.287 0.899 1.00 0.00 C
|
| 686 |
+
ATOM 685 N GLN A 86 -6.291 1.547 -5.794 1.00 0.00 N
|
| 687 |
+
ATOM 686 CA GLN A 86 -5.869 2.406 -6.895 1.00 0.00 C
|
| 688 |
+
ATOM 687 C GLN A 86 -7.066 3.094 -7.546 1.00 0.00 C
|
| 689 |
+
ATOM 688 CB GLN A 86 -5.095 1.600 -7.940 1.00 0.00 C
|
| 690 |
+
ATOM 689 O GLN A 86 -6.927 4.169 -8.133 1.00 0.00 O
|
| 691 |
+
ATOM 690 CG GLN A 86 -3.699 1.190 -7.489 1.00 0.00 C
|
| 692 |
+
ATOM 691 CD GLN A 86 -2.940 0.424 -8.555 1.00 0.00 C
|
| 693 |
+
ATOM 692 NE2 GLN A 86 -1.814 0.976 -8.994 1.00 0.00 N
|
| 694 |
+
ATOM 693 OE1 GLN A 86 -3.361 -0.656 -8.982 1.00 0.00 O
|
| 695 |
+
ATOM 694 N GLN A 87 -8.234 2.490 -7.342 1.00 0.00 N
|
| 696 |
+
ATOM 695 CA GLN A 87 -9.424 3.011 -8.006 1.00 0.00 C
|
| 697 |
+
ATOM 696 C GLN A 87 -10.385 3.640 -7.001 1.00 0.00 C
|
| 698 |
+
ATOM 697 CB GLN A 87 -10.133 1.902 -8.786 1.00 0.00 C
|
| 699 |
+
ATOM 698 O GLN A 87 -11.330 4.330 -7.385 1.00 0.00 O
|
| 700 |
+
ATOM 699 CG GLN A 87 -9.277 1.276 -9.879 1.00 0.00 C
|
| 701 |
+
ATOM 700 CD GLN A 87 -9.953 0.095 -10.549 1.00 0.00 C
|
| 702 |
+
ATOM 701 NE2 GLN A 87 -9.271 -0.506 -11.518 1.00 0.00 N
|
| 703 |
+
ATOM 702 OE1 GLN A 87 -11.078 -0.274 -10.200 1.00 0.00 O
|
| 704 |
+
ATOM 703 N ASN A 88 -10.151 3.317 -5.767 1.00 0.00 N
|
| 705 |
+
ATOM 704 CA ASN A 88 -11.061 3.785 -4.727 1.00 0.00 C
|
| 706 |
+
ATOM 705 C ASN A 88 -10.318 4.548 -3.635 1.00 0.00 C
|
| 707 |
+
ATOM 706 CB ASN A 88 -11.834 2.611 -4.123 1.00 0.00 C
|
| 708 |
+
ATOM 707 O ASN A 88 -9.239 4.134 -3.206 1.00 0.00 O
|
| 709 |
+
ATOM 708 CG ASN A 88 -12.735 1.924 -5.130 1.00 0.00 C
|
| 710 |
+
ATOM 709 ND2 ASN A 88 -12.241 0.849 -5.732 1.00 0.00 N
|
| 711 |
+
ATOM 710 OD1 ASN A 88 -13.866 2.358 -5.366 1.00 0.00 O
|
| 712 |
+
ATOM 711 N SER A 89 -10.894 5.581 -3.156 1.00 0.00 N
|
| 713 |
+
ATOM 712 CA SER A 89 -10.278 6.451 -2.160 1.00 0.00 C
|
| 714 |
+
ATOM 713 C SER A 89 -10.095 5.728 -0.830 1.00 0.00 C
|
| 715 |
+
ATOM 714 CB SER A 89 -11.121 7.710 -1.953 1.00 0.00 C
|
| 716 |
+
ATOM 715 O SER A 89 -10.963 4.959 -0.411 1.00 0.00 O
|
| 717 |
+
ATOM 716 OG SER A 89 -10.578 8.515 -0.920 1.00 0.00 O
|
| 718 |
+
ATOM 717 N LEU A 90 -8.971 6.056 -0.199 1.00 0.00 N
|
| 719 |
+
ATOM 718 CA LEU A 90 -8.661 5.498 1.114 1.00 0.00 C
|
| 720 |
+
ATOM 719 C LEU A 90 -9.422 6.235 2.210 1.00 0.00 C
|
| 721 |
+
ATOM 720 CB LEU A 90 -7.156 5.568 1.384 1.00 0.00 C
|
| 722 |
+
ATOM 721 O LEU A 90 -9.341 5.865 3.384 1.00 0.00 O
|
| 723 |
+
ATOM 722 CG LEU A 90 -6.276 4.615 0.574 1.00 0.00 C
|
| 724 |
+
ATOM 723 CD1 LEU A 90 -4.826 5.086 0.595 1.00 0.00 C
|
| 725 |
+
ATOM 724 CD2 LEU A 90 -6.390 3.194 1.114 1.00 0.00 C
|
| 726 |
+
ATOM 725 N LYS A 91 -10.054 7.294 1.882 1.00 0.00 N
|
| 727 |
+
ATOM 726 CA LYS A 91 -10.776 8.129 2.838 1.00 0.00 C
|
| 728 |
+
ATOM 727 C LYS A 91 -11.853 7.326 3.565 1.00 0.00 C
|
| 729 |
+
ATOM 728 CB LYS A 91 -11.404 9.332 2.134 1.00 0.00 C
|
| 730 |
+
ATOM 729 O LYS A 91 -12.189 7.625 4.712 1.00 0.00 O
|
| 731 |
+
ATOM 730 CG LYS A 91 -12.014 10.355 3.081 1.00 0.00 C
|
| 732 |
+
ATOM 731 CD LYS A 91 -12.620 11.529 2.321 1.00 0.00 C
|
| 733 |
+
ATOM 732 CE LYS A 91 -13.210 12.564 3.269 1.00 0.00 C
|
| 734 |
+
ATOM 733 NZ LYS A 91 -13.741 13.750 2.533 1.00 0.00 N
|
| 735 |
+
ATOM 734 N ASP A 92 -12.400 6.329 2.938 1.00 0.00 N
|
| 736 |
+
ATOM 735 CA ASP A 92 -13.434 5.506 3.558 1.00 0.00 C
|
| 737 |
+
ATOM 736 C ASP A 92 -12.863 4.683 4.711 1.00 0.00 C
|
| 738 |
+
ATOM 737 CB ASP A 92 -14.077 4.583 2.521 1.00 0.00 C
|
| 739 |
+
ATOM 738 O ASP A 92 -13.590 4.319 5.639 1.00 0.00 O
|
| 740 |
+
ATOM 739 CG ASP A 92 -14.937 5.328 1.515 1.00 0.00 C
|
| 741 |
+
ATOM 740 OD1 ASP A 92 -15.284 6.504 1.762 1.00 0.00 O
|
| 742 |
+
ATOM 741 OD2 ASP A 92 -15.272 4.734 0.468 1.00 0.00 O
|
| 743 |
+
ATOM 742 N CYS A 93 -11.600 4.442 4.627 1.00 0.00 N
|
| 744 |
+
ATOM 743 CA CYS A 93 -10.898 3.664 5.640 1.00 0.00 C
|
| 745 |
+
ATOM 744 C CYS A 93 -10.256 4.576 6.679 1.00 0.00 C
|
| 746 |
+
ATOM 745 CB CYS A 93 -9.830 2.782 4.994 1.00 0.00 C
|
| 747 |
+
ATOM 746 O CYS A 93 -10.241 4.253 7.868 1.00 0.00 O
|
| 748 |
+
ATOM 747 SG CYS A 93 -10.496 1.550 3.853 1.00 0.00 S
|
| 749 |
+
ATOM 748 N PHE A 94 -9.710 5.670 6.199 1.00 0.00 N
|
| 750 |
+
ATOM 749 CA PHE A 94 -8.969 6.633 7.006 1.00 0.00 C
|
| 751 |
+
ATOM 750 C PHE A 94 -9.377 8.060 6.654 1.00 0.00 C
|
| 752 |
+
ATOM 751 CB PHE A 94 -7.461 6.456 6.807 1.00 0.00 C
|
| 753 |
+
ATOM 752 O PHE A 94 -9.038 8.562 5.581 1.00 0.00 O
|
| 754 |
+
ATOM 753 CG PHE A 94 -6.984 5.043 7.007 1.00 0.00 C
|
| 755 |
+
ATOM 754 CD1 PHE A 94 -6.758 4.545 8.285 1.00 0.00 C
|
| 756 |
+
ATOM 755 CD2 PHE A 94 -6.764 4.211 5.917 1.00 0.00 C
|
| 757 |
+
ATOM 756 CE1 PHE A 94 -6.318 3.237 8.474 1.00 0.00 C
|
| 758 |
+
ATOM 757 CE2 PHE A 94 -6.324 2.903 6.098 1.00 0.00 C
|
| 759 |
+
ATOM 758 CZ PHE A 94 -6.099 2.418 7.377 1.00 0.00 C
|
| 760 |
+
ATOM 759 N LYS A 95 -10.107 8.718 7.513 1.00 0.00 N
|
| 761 |
+
ATOM 760 CA LYS A 95 -10.730 10.015 7.262 1.00 0.00 C
|
| 762 |
+
ATOM 761 C LYS A 95 -9.695 11.048 6.825 1.00 0.00 C
|
| 763 |
+
ATOM 762 CB LYS A 95 -11.465 10.507 8.510 1.00 0.00 C
|
| 764 |
+
ATOM 763 O LYS A 95 -9.981 11.901 5.983 1.00 0.00 O
|
| 765 |
+
ATOM 764 CG LYS A 95 -12.768 9.773 8.791 1.00 0.00 C
|
| 766 |
+
ATOM 765 CD LYS A 95 -13.515 10.389 9.968 1.00 0.00 C
|
| 767 |
+
ATOM 766 CE LYS A 95 -14.814 9.648 10.256 1.00 0.00 C
|
| 768 |
+
ATOM 767 NZ LYS A 95 -15.530 10.225 11.434 1.00 0.00 N
|
| 769 |
+
ATOM 768 N SER A 96 -8.559 10.938 7.251 1.00 0.00 N
|
| 770 |
+
ATOM 769 CA SER A 96 -7.541 11.947 6.977 1.00 0.00 C
|
| 771 |
+
ATOM 770 C SER A 96 -6.733 11.593 5.733 1.00 0.00 C
|
| 772 |
+
ATOM 771 CB SER A 96 -6.605 12.103 8.175 1.00 0.00 C
|
| 773 |
+
ATOM 772 O SER A 96 -5.805 12.315 5.363 1.00 0.00 O
|
| 774 |
+
ATOM 773 OG SER A 96 -5.930 10.888 8.448 1.00 0.00 O
|
| 775 |
+
ATOM 774 N LEU A 97 -7.051 10.565 5.084 1.00 0.00 N
|
| 776 |
+
ATOM 775 CA LEU A 97 -6.286 10.097 3.934 1.00 0.00 C
|
| 777 |
+
ATOM 776 C LEU A 97 -7.155 10.056 2.682 1.00 0.00 C
|
| 778 |
+
ATOM 777 CB LEU A 97 -5.699 8.710 4.207 1.00 0.00 C
|
| 779 |
+
ATOM 778 O LEU A 97 -7.534 8.977 2.220 1.00 0.00 O
|
| 780 |
+
ATOM 779 CG LEU A 97 -4.558 8.262 3.293 1.00 0.00 C
|
| 781 |
+
ATOM 780 CD1 LEU A 97 -3.497 9.353 3.196 1.00 0.00 C
|
| 782 |
+
ATOM 781 CD2 LEU A 97 -3.949 6.959 3.796 1.00 0.00 C
|
| 783 |
+
ATOM 782 N ASP A 98 -7.401 11.202 2.119 1.00 0.00 N
|
| 784 |
+
ATOM 783 CA ASP A 98 -8.246 11.352 0.939 1.00 0.00 C
|
| 785 |
+
ATOM 784 C ASP A 98 -7.419 11.267 -0.342 1.00 0.00 C
|
| 786 |
+
ATOM 785 CB ASP A 98 -9.006 12.678 0.988 1.00 0.00 C
|
| 787 |
+
ATOM 786 O ASP A 98 -7.106 12.291 -0.954 1.00 0.00 O
|
| 788 |
+
ATOM 787 CG ASP A 98 -10.094 12.778 -0.068 1.00 0.00 C
|
| 789 |
+
ATOM 788 OD1 ASP A 98 -10.439 11.749 -0.686 1.00 0.00 O
|
| 790 |
+
ATOM 789 OD2 ASP A 98 -10.608 13.897 -0.283 1.00 0.00 O
|
| 791 |
+
ATOM 790 N THR A 99 -7.011 10.142 -0.696 1.00 0.00 N
|
| 792 |
+
ATOM 791 CA THR A 99 -6.251 9.822 -1.899 1.00 0.00 C
|
| 793 |
+
ATOM 792 C THR A 99 -6.430 8.354 -2.278 1.00 0.00 C
|
| 794 |
+
ATOM 793 CB THR A 99 -4.753 10.126 -1.713 1.00 0.00 C
|
| 795 |
+
ATOM 794 O THR A 99 -7.033 7.584 -1.529 1.00 0.00 O
|
| 796 |
+
ATOM 795 CG2 THR A 99 -4.094 9.103 -0.794 1.00 0.00 C
|
| 797 |
+
ATOM 796 OG1 THR A 99 -4.102 10.096 -2.988 1.00 0.00 O
|
| 798 |
+
ATOM 797 N THR A 100 -6.042 8.016 -3.373 1.00 0.00 N
|
| 799 |
+
ATOM 798 CA THR A 100 -5.912 6.634 -3.823 1.00 0.00 C
|
| 800 |
+
ATOM 799 C THR A 100 -4.443 6.244 -3.956 1.00 0.00 C
|
| 801 |
+
ATOM 800 CB THR A 100 -6.627 6.415 -5.169 1.00 0.00 C
|
| 802 |
+
ATOM 801 O THR A 100 -3.555 7.082 -3.782 1.00 0.00 O
|
| 803 |
+
ATOM 802 CG2 THR A 100 -8.088 6.846 -5.093 1.00 0.00 C
|
| 804 |
+
ATOM 803 OG1 THR A 100 -5.967 7.181 -6.185 1.00 0.00 O
|
| 805 |
+
ATOM 804 N LEU A 101 -4.205 5.010 -4.156 1.00 0.00 N
|
| 806 |
+
ATOM 805 CA LEU A 101 -2.861 4.564 -4.505 1.00 0.00 C
|
| 807 |
+
ATOM 806 C LEU A 101 -2.536 4.906 -5.956 1.00 0.00 C
|
| 808 |
+
ATOM 807 CB LEU A 101 -2.721 3.056 -4.280 1.00 0.00 C
|
| 809 |
+
ATOM 808 O LEU A 101 -2.649 4.053 -6.839 1.00 0.00 O
|
| 810 |
+
ATOM 809 CG LEU A 101 -2.974 2.557 -2.857 1.00 0.00 C
|
| 811 |
+
ATOM 810 CD1 LEU A 101 -2.884 1.036 -2.806 1.00 0.00 C
|
| 812 |
+
ATOM 811 CD2 LEU A 101 -1.986 3.190 -1.884 1.00 0.00 C
|
| 813 |
+
ATOM 812 N GLN A 102 -2.042 6.045 -6.249 1.00 0.00 N
|
| 814 |
+
ATOM 813 CA GLN A 102 -2.057 6.626 -7.587 1.00 0.00 C
|
| 815 |
+
ATOM 814 C GLN A 102 -0.849 6.166 -8.399 1.00 0.00 C
|
| 816 |
+
ATOM 815 CB GLN A 102 -2.086 8.153 -7.509 1.00 0.00 C
|
| 817 |
+
ATOM 816 O GLN A 102 -0.998 5.681 -9.522 1.00 0.00 O
|
| 818 |
+
ATOM 817 CG GLN A 102 -3.351 8.712 -6.870 1.00 0.00 C
|
| 819 |
+
ATOM 818 CD GLN A 102 -3.350 10.228 -6.794 1.00 0.00 C
|
| 820 |
+
ATOM 819 NE2 GLN A 102 -3.801 10.765 -5.667 1.00 0.00 N
|
| 821 |
+
ATOM 820 OE1 GLN A 102 -2.946 10.910 -7.742 1.00 0.00 O
|
| 822 |
+
ATOM 821 N PHE A 103 0.343 6.338 -7.830 1.00 0.00 N
|
| 823 |
+
ATOM 822 CA PHE A 103 1.562 6.101 -8.594 1.00 0.00 C
|
| 824 |
+
ATOM 823 C PHE A 103 2.439 5.063 -7.903 1.00 0.00 C
|
| 825 |
+
ATOM 824 CB PHE A 103 2.343 7.405 -8.784 1.00 0.00 C
|
| 826 |
+
ATOM 825 O PHE A 103 2.911 5.286 -6.786 1.00 0.00 O
|
| 827 |
+
ATOM 826 CG PHE A 103 1.493 8.560 -9.239 1.00 0.00 C
|
| 828 |
+
ATOM 827 CD1 PHE A 103 0.892 8.548 -10.492 1.00 0.00 C
|
| 829 |
+
ATOM 828 CD2 PHE A 103 1.293 9.659 -8.413 1.00 0.00 C
|
| 830 |
+
ATOM 829 CE1 PHE A 103 0.105 9.616 -10.916 1.00 0.00 C
|
| 831 |
+
ATOM 830 CE2 PHE A 103 0.507 10.729 -8.830 1.00 0.00 C
|
| 832 |
+
ATOM 831 CZ PHE A 103 -0.085 10.707 -10.082 1.00 0.00 C
|
| 833 |
+
ATOM 832 N PRO A 104 2.737 3.879 -8.581 1.00 0.00 N
|
| 834 |
+
ATOM 833 CA PRO A 104 3.749 2.983 -8.015 1.00 0.00 C
|
| 835 |
+
ATOM 834 C PRO A 104 5.136 3.618 -7.961 1.00 0.00 C
|
| 836 |
+
ATOM 835 CB PRO A 104 3.732 1.786 -8.968 1.00 0.00 C
|
| 837 |
+
ATOM 836 O PRO A 104 5.491 4.409 -8.838 1.00 0.00 O
|
| 838 |
+
ATOM 837 CG PRO A 104 2.466 1.934 -9.748 1.00 0.00 C
|
| 839 |
+
ATOM 838 CD PRO A 104 2.096 3.389 -9.784 1.00 0.00 C
|
| 840 |
+
ATOM 839 N PHE A 105 5.883 3.169 -7.014 1.00 0.00 N
|
| 841 |
+
ATOM 840 CA PHE A 105 7.141 3.855 -6.742 1.00 0.00 C
|
| 842 |
+
ATOM 841 C PHE A 105 8.183 3.517 -7.801 1.00 0.00 C
|
| 843 |
+
ATOM 842 CB PHE A 105 7.666 3.486 -5.352 1.00 0.00 C
|
| 844 |
+
ATOM 843 O PHE A 105 9.103 4.299 -8.047 1.00 0.00 O
|
| 845 |
+
ATOM 844 CG PHE A 105 8.474 2.216 -5.325 1.00 0.00 C
|
| 846 |
+
ATOM 845 CD1 PHE A 105 7.853 0.978 -5.440 1.00 0.00 C
|
| 847 |
+
ATOM 846 CD2 PHE A 105 9.855 2.260 -5.187 1.00 0.00 C
|
| 848 |
+
ATOM 847 CE1 PHE A 105 8.598 -0.198 -5.417 1.00 0.00 C
|
| 849 |
+
ATOM 848 CE2 PHE A 105 10.606 1.089 -5.163 1.00 0.00 C
|
| 850 |
+
ATOM 849 CZ PHE A 105 9.976 -0.139 -5.276 1.00 0.00 C
|
| 851 |
+
ATOM 850 N LYS A 106 8.059 2.223 -8.349 1.00 0.00 N
|
| 852 |
+
ATOM 851 CA LYS A 106 8.878 1.830 -9.492 1.00 0.00 C
|
| 853 |
+
ATOM 852 C LYS A 106 8.232 2.260 -10.806 1.00 0.00 C
|
| 854 |
+
ATOM 853 CB LYS A 106 9.109 0.318 -9.492 1.00 0.00 C
|
| 855 |
+
ATOM 854 O LYS A 106 7.014 2.161 -10.966 1.00 0.00 O
|
| 856 |
+
ATOM 855 CG LYS A 106 9.817 -0.199 -8.248 1.00 0.00 C
|
| 857 |
+
ATOM 856 CD LYS A 106 9.879 -1.721 -8.233 1.00 0.00 C
|
| 858 |
+
ATOM 857 CE LYS A 106 10.366 -2.249 -6.890 1.00 0.00 C
|
| 859 |
+
ATOM 858 NZ LYS A 106 10.262 -3.736 -6.809 1.00 0.00 N
|
| 860 |
+
ATOM 859 N GLU A 107 8.513 3.372 -11.470 1.00 0.00 N
|
| 861 |
+
ATOM 860 CA GLU A 107 7.967 3.910 -12.712 1.00 0.00 C
|
| 862 |
+
ATOM 861 C GLU A 107 8.228 2.967 -13.883 1.00 0.00 C
|
| 863 |
+
ATOM 862 CB GLU A 107 8.560 5.290 -13.006 1.00 0.00 C
|
| 864 |
+
ATOM 863 O GLU A 107 9.279 2.325 -13.949 1.00 0.00 O
|
| 865 |
+
ATOM 864 CG GLU A 107 8.171 6.356 -11.991 1.00 0.00 C
|
| 866 |
+
ATOM 865 CD GLU A 107 8.682 7.741 -12.349 1.00 0.00 C
|
| 867 |
+
ATOM 866 OE1 GLU A 107 9.299 7.901 -13.428 1.00 0.00 O
|
| 868 |
+
ATOM 867 OE2 GLU A 107 8.466 8.676 -11.545 1.00 0.00 O
|
| 869 |
+
ATOM 868 OXT GLU A 107 7.147 3.306 -14.307 1.00 0.00 O
|
| 870 |
+
TER 869 GLU A 107
|
| 871 |
+
END
|
2lct/2lct_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
2o9i/2o9i_ligand.mol2
ADDED
|
@@ -0,0 +1,103 @@
|
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|
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|
|
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|
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|
|
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|
|
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|
|
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|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:56 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
2o9i_ligand
|
| 7 |
+
43 44 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 O13 12.8080 33.8760 28.4650 O.2 1 444 -0.1412
|
| 14 |
+
2 S12 12.5550 33.3080 26.9880 S.o2 1 444 0.1037
|
| 15 |
+
3 O14 11.4650 32.1610 27.1920 O.2 1 444 -0.1412
|
| 16 |
+
4 C01 13.9900 32.3060 26.5190 C.ar 1 444 0.1176
|
| 17 |
+
5 C02 15.1260 32.1970 27.5130 C.ar 1 444 -0.0342
|
| 18 |
+
6 C03 16.3220 31.3860 27.1480 C.ar 1 444 -0.0599
|
| 19 |
+
7 C04 16.4020 30.6870 25.8280 C.ar 1 444 -0.0616
|
| 20 |
+
8 C05 15.2730 30.8070 24.8650 C.ar 1 444 -0.0599
|
| 21 |
+
9 C06 14.0820 31.6030 25.2020 C.ar 1 444 -0.0342
|
| 22 |
+
10 N15 11.9680 34.4560 26.0260 N.am 1 444 -0.1349
|
| 23 |
+
11 C16 13.1230 35.4660 25.9290 C.3 1 444 0.1652
|
| 24 |
+
12 C19 12.9530 36.8720 25.3390 C.3 1 444 0.4159
|
| 25 |
+
13 F22 13.0530 36.8670 23.9860 F 1 444 -0.1679
|
| 26 |
+
14 F21 11.7370 37.3950 25.6850 F 1 444 -0.1679
|
| 27 |
+
15 F20 13.9420 37.6860 25.8220 F 1 444 -0.1679
|
| 28 |
+
16 C23 11.3140 33.9480 24.6150 C.ar 1 444 0.1131
|
| 29 |
+
17 C24 12.2500 33.9830 23.3950 C.ar 1 444 -0.0071
|
| 30 |
+
18 C25 11.7860 33.5630 22.1160 C.ar 1 444 -0.0506
|
| 31 |
+
19 C28 9.9330 33.4640 24.4170 C.ar 1 444 -0.0071
|
| 32 |
+
20 C27 9.4670 33.0410 23.1290 C.ar 1 444 -0.0506
|
| 33 |
+
21 C26 10.3710 33.0660 21.9110 C.ar 1 444 -0.0342
|
| 34 |
+
22 C33 9.8800 32.6010 20.4090 C.3 1 444 0.2176
|
| 35 |
+
23 C34 10.5510 31.3130 19.8060 C.3 1 444 0.3869
|
| 36 |
+
24 F36 9.9770 30.8770 18.6860 F 1 444 -0.1800
|
| 37 |
+
25 F37 11.8390 31.5590 19.5350 F 1 444 -0.1800
|
| 38 |
+
26 F35 10.5240 30.3090 20.7280 F 1 444 -0.1800
|
| 39 |
+
27 O42 8.4950 32.2430 20.6560 O.3 1 444 -0.4296
|
| 40 |
+
28 C38 9.8180 33.8640 19.4420 C.3 1 444 0.3869
|
| 41 |
+
29 F39 9.1380 33.6680 18.3220 F 1 444 -0.1800
|
| 42 |
+
30 F40 9.2130 34.9250 20.0400 F 1 444 -0.1800
|
| 43 |
+
31 F41 11.0310 34.3370 19.1070 F 1 444 -0.1800
|
| 44 |
+
32 H1 15.0709 32.6992 28.4721 H 1 444 0.0637
|
| 45 |
+
33 H2 17.1449 31.3016 27.8485 H 1 444 0.0618
|
| 46 |
+
34 H3 17.2756 30.0974 25.5744 H 1 444 0.0618
|
| 47 |
+
35 H4 15.3288 30.3034 23.9067 H 1 444 0.0618
|
| 48 |
+
36 H5 13.2668 31.6803 24.4917 H 1 444 0.0637
|
| 49 |
+
37 H6 13.9041 34.9772 25.3283 H 1 444 0.0688
|
| 50 |
+
38 H7 13.4873 35.6102 26.9568 H 1 444 0.0688
|
| 51 |
+
39 H8 13.2705 34.3300 23.5097 H 1 444 0.0617
|
| 52 |
+
40 H9 12.4619 33.6000 21.2693 H 1 444 0.0796
|
| 53 |
+
41 H10 9.2571 33.4278 25.2637 H 1 444 0.0617
|
| 54 |
+
42 H11 8.4451 32.6953 23.0229 H 1 444 0.0796
|
| 55 |
+
43 H12 8.0368 32.9896 21.0238 H 1 444 0.1901
|
| 56 |
+
@<TRIPOS>BOND
|
| 57 |
+
1 1 2 2
|
| 58 |
+
2 2 3 2
|
| 59 |
+
3 2 4 1
|
| 60 |
+
4 2 10 am
|
| 61 |
+
5 4 5 ar
|
| 62 |
+
6 4 9 ar
|
| 63 |
+
7 5 6 ar
|
| 64 |
+
8 6 7 ar
|
| 65 |
+
9 7 8 ar
|
| 66 |
+
10 8 9 ar
|
| 67 |
+
11 10 11 1
|
| 68 |
+
12 10 16 1
|
| 69 |
+
13 11 12 1
|
| 70 |
+
14 12 13 1
|
| 71 |
+
15 12 14 1
|
| 72 |
+
16 12 15 1
|
| 73 |
+
17 16 17 ar
|
| 74 |
+
18 16 19 ar
|
| 75 |
+
19 17 18 ar
|
| 76 |
+
20 18 21 ar
|
| 77 |
+
21 19 20 ar
|
| 78 |
+
22 20 21 ar
|
| 79 |
+
23 21 22 1
|
| 80 |
+
24 22 23 1
|
| 81 |
+
25 22 27 1
|
| 82 |
+
26 22 28 1
|
| 83 |
+
27 23 24 1
|
| 84 |
+
28 23 25 1
|
| 85 |
+
29 23 26 1
|
| 86 |
+
30 28 29 1
|
| 87 |
+
31 28 30 1
|
| 88 |
+
32 28 31 1
|
| 89 |
+
33 5 32 1
|
| 90 |
+
34 6 33 1
|
| 91 |
+
35 7 34 1
|
| 92 |
+
36 8 35 1
|
| 93 |
+
37 9 36 1
|
| 94 |
+
38 11 37 1
|
| 95 |
+
39 11 38 1
|
| 96 |
+
40 17 39 1
|
| 97 |
+
41 18 40 1
|
| 98 |
+
42 19 41 1
|
| 99 |
+
43 20 42 1
|
| 100 |
+
44 27 43 1
|
| 101 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 102 |
+
1 444 1
|
| 103 |
+
|
2o9i/2o9i_ligand.sdf
ADDED
|
@@ -0,0 +1,93 @@
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|
| 1 |
+
2o9i_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
43 44 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
12.8080 33.8760 28.4650 O 0 0 0 0 0
|
| 6 |
+
12.5550 33.3080 26.9880 S 0 0 0 0 0
|
| 7 |
+
11.4650 32.1610 27.1920 O 0 0 0 0 0
|
| 8 |
+
13.9900 32.3060 26.5190 C 0 0 0 0 0
|
| 9 |
+
15.1260 32.1970 27.5130 C 0 0 0 0 0
|
| 10 |
+
16.3220 31.3860 27.1480 C 0 0 0 0 0
|
| 11 |
+
16.4020 30.6870 25.8280 C 0 0 0 0 0
|
| 12 |
+
15.2730 30.8070 24.8650 C 0 0 0 0 0
|
| 13 |
+
14.0820 31.6030 25.2020 C 0 0 0 0 0
|
| 14 |
+
11.9680 34.4560 26.0260 N 0 0 0 0 0
|
| 15 |
+
13.1230 35.4660 25.9290 C 0 0 0 0 0
|
| 16 |
+
12.9530 36.8720 25.3390 C 0 0 0 0 0
|
| 17 |
+
13.0530 36.8670 23.9860 F 0 0 0 0 0
|
| 18 |
+
11.7370 37.3950 25.6850 F 0 0 0 0 0
|
| 19 |
+
13.9420 37.6860 25.8220 F 0 0 0 0 0
|
| 20 |
+
11.3140 33.9480 24.6150 C 0 0 0 0 0
|
| 21 |
+
12.2500 33.9830 23.3950 C 0 0 0 0 0
|
| 22 |
+
11.7860 33.5630 22.1160 C 0 0 0 0 0
|
| 23 |
+
9.9330 33.4640 24.4170 C 0 0 0 0 0
|
| 24 |
+
9.4670 33.0410 23.1290 C 0 0 0 0 0
|
| 25 |
+
10.3710 33.0660 21.9110 C 0 0 0 0 0
|
| 26 |
+
9.8800 32.6010 20.4090 C 0 0 0 0 0
|
| 27 |
+
10.5510 31.3130 19.8060 C 0 0 0 0 0
|
| 28 |
+
9.9770 30.8770 18.6860 F 0 0 0 0 0
|
| 29 |
+
11.8390 31.5590 19.5350 F 0 0 0 0 0
|
| 30 |
+
10.5240 30.3090 20.7280 F 0 0 0 0 0
|
| 31 |
+
8.4950 32.2430 20.6560 O 0 0 0 0 0
|
| 32 |
+
9.8180 33.8640 19.4420 C 0 0 0 0 0
|
| 33 |
+
9.1380 33.6680 18.3220 F 0 0 0 0 0
|
| 34 |
+
9.2130 34.9250 20.0400 F 0 0 0 0 0
|
| 35 |
+
11.0310 34.3370 19.1070 F 0 0 0 0 0
|
| 36 |
+
15.0706 32.7019 28.4774 H 0 0 0 0 0
|
| 37 |
+
17.1495 31.3011 27.8524 H 0 0 0 0 0
|
| 38 |
+
17.2804 30.0941 25.5730 H 0 0 0 0 0
|
| 39 |
+
15.3291 30.3006 23.9014 H 0 0 0 0 0
|
| 40 |
+
13.2623 31.6807 24.4878 H 0 0 0 0 0
|
| 41 |
+
13.8150 34.9872 25.2362 H 0 0 0 0 0
|
| 42 |
+
13.3707 35.6620 26.9722 H 0 0 0 0 0
|
| 43 |
+
13.2762 34.3319 23.5104 H 0 0 0 0 0
|
| 44 |
+
12.4656 33.6003 21.2646 H 0 0 0 0 0
|
| 45 |
+
9.2534 33.4276 25.2684 H 0 0 0 0 0
|
| 46 |
+
8.4394 32.6934 23.0223 H 0 0 0 0 0
|
| 47 |
+
8.0907 31.9488 19.8365 H 0 0 0 0 0
|
| 48 |
+
1 2 2 0 0 0
|
| 49 |
+
2 3 2 0 0 0
|
| 50 |
+
2 4 1 0 0 0
|
| 51 |
+
2 10 1 0 0 0
|
| 52 |
+
4 5 4 0 0 0
|
| 53 |
+
4 9 4 0 0 0
|
| 54 |
+
5 6 4 0 0 0
|
| 55 |
+
6 7 4 0 0 0
|
| 56 |
+
7 8 4 0 0 0
|
| 57 |
+
8 9 4 0 0 0
|
| 58 |
+
10 11 1 0 0 0
|
| 59 |
+
10 16 1 0 0 0
|
| 60 |
+
11 12 1 0 0 0
|
| 61 |
+
12 13 1 0 0 0
|
| 62 |
+
12 14 1 0 0 0
|
| 63 |
+
12 15 1 0 0 0
|
| 64 |
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16 17 4 0 0 0
|
| 65 |
+
16 19 4 0 0 0
|
| 66 |
+
17 18 4 0 0 0
|
| 67 |
+
18 21 4 0 0 0
|
| 68 |
+
19 20 4 0 0 0
|
| 69 |
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20 21 4 0 0 0
|
| 70 |
+
21 22 1 0 0 0
|
| 71 |
+
22 23 1 0 0 0
|
| 72 |
+
22 27 1 0 0 0
|
| 73 |
+
22 28 1 0 0 0
|
| 74 |
+
23 24 1 0 0 0
|
| 75 |
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23 25 1 0 0 0
|
| 76 |
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23 26 1 0 0 0
|
| 77 |
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28 29 1 0 0 0
|
| 78 |
+
28 30 1 0 0 0
|
| 79 |
+
28 31 1 0 0 0
|
| 80 |
+
5 32 1 0 0 0
|
| 81 |
+
6 33 1 0 0 0
|
| 82 |
+
7 34 1 0 0 0
|
| 83 |
+
8 35 1 0 0 0
|
| 84 |
+
9 36 1 0 0 0
|
| 85 |
+
11 37 1 0 0 0
|
| 86 |
+
11 38 1 0 0 0
|
| 87 |
+
17 39 1 0 0 0
|
| 88 |
+
18 40 1 0 0 0
|
| 89 |
+
19 41 1 0 0 0
|
| 90 |
+
20 42 1 0 0 0
|
| 91 |
+
27 43 1 0 0 0
|
| 92 |
+
M END
|
| 93 |
+
$$$$
|