Add batch 164
Browse filesThis view is limited to 50 files because it contains too many changes. See raw diff
- 1a99/1a99_ligand.mol2 +55 -0
- 1a99/1a99_ligand.sdf +45 -0
- 1a99/1a99_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1a99/1a99_protein_processed_fix.pdb +0 -0
- 1c1u/1c1u_ligand.mol2 +93 -0
- 1c1u/1c1u_ligand.sdf +77 -0
- 1c1u/1c1u_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1c1u/1c1u_protein_processed_fix.pdb +0 -0
- 1k4g/1k4g_ligand.mol2 +82 -0
- 1k4g/1k4g_ligand.sdf +70 -0
- 1k4g/1k4g_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1k4g/1k4g_protein_processed_fix.pdb +0 -0
- 1kuk/1kuk_ligand.mol2 +140 -0
- 1kuk/1kuk_ligand.sdf +130 -0
- 1kuk/1kuk_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1kuk/1kuk_protein_processed_fix.pdb +0 -0
- 1mto/1mto_ligand.mol2 +70 -0
- 1mto/1mto_ligand.sdf +64 -0
- 1mto/1mto_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1mto/1mto_protein_processed_fix.pdb +0 -0
- 1mx1/1mx1_ligand.mol2 +76 -0
- 1mx1/1mx1_ligand.sdf +66 -0
- 1mx1/1mx1_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1mx1/1mx1_protein_processed_fix.pdb +0 -0
- 1o2q/1o2q_ligand.mol2 +113 -0
- 1o2q/1o2q_ligand.sdf +99 -0
- 1o2q/1o2q_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1o2q/1o2q_protein_processed_fix.pdb +0 -0
- 1pq3/1pq3_ligand.mol2 +67 -0
- 1pq3/1pq3_ligand.sdf +59 -0
- 1pq3/1pq3_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1pq3/1pq3_protein_processed_fix.pdb +0 -0
- 1uod/1uod_ligand.mol2 +45 -0
- 1uod/1uod_ligand.sdf +39 -0
- 1uod/1uod_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1uod/1uod_protein_processed_fix.pdb +0 -0
- 1xgi/1xgi_ligand.mol2 +73 -0
- 1xgi/1xgi_ligand.sdf +65 -0
- 1xgi/1xgi_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1xgi/1xgi_protein_processed_fix.pdb +0 -0
- 2cf8/2cf8_ligand.mol2 +150 -0
- 2cf8/2cf8_ligand.sdf +138 -0
- 2cf8/2cf8_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 2cf8/2cf8_protein_processed_fix.pdb +0 -0
- 2fqt/2fqt_ligand.mol2 +81 -0
- 2fqt/2fqt_ligand.sdf +73 -0
- 2fqt/2fqt_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 2fqt/2fqt_protein_processed_fix.pdb +0 -0
- 2fw3/2fw3_ligand.mol2 +161 -0
- 2fw3/2fw3_ligand.sdf +153 -0
1a99/1a99_ligand.mol2
ADDED
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###
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### Created by X-TOOL on Mon Sep 10 21:12:46 2018
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###
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@<TRIPOS>MOLECULE
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1a99_ligand
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20 19 1 0 0
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SMALL
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GAST_HUCK
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@<TRIPOS>ATOM
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1 N2 185.9370 8.2100 65.8030 N.4 1 PUT 0.2185
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2 C4 185.0470 7.2500 65.0860 C.3 1 PUT -0.0352
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| 15 |
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3 C3 184.0970 7.9880 64.1260 C.3 1 PUT -0.0078
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| 16 |
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4 C2 183.4900 7.0810 63.0700 C.3 1 PUT -0.0078
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5 C1 182.5140 7.8100 62.1680 C.3 1 PUT -0.0352
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| 18 |
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6 N1 182.2700 7.0450 60.9210 N.4 1 PUT 0.2185
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| 19 |
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7 H1 186.5478 7.7024 66.4238 H 1 PUT 0.1994
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| 20 |
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8 H2 185.3752 8.8544 66.3370 H 1 PUT 0.1994
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| 21 |
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9 H3 186.4891 8.7214 65.1324 H 1 PUT 0.1994
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| 22 |
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10 H4 184.4509 6.6927 65.8237 H 1 PUT 0.0813
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| 23 |
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11 H5 185.6665 6.5476 64.5091 H 1 PUT 0.0813
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| 24 |
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12 H6 184.6614 8.7850 63.6197 H 1 PUT 0.0319
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| 25 |
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13 H7 183.2816 8.4334 64.7148 H 1 PUT 0.0319
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| 26 |
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14 H8 182.9587 6.2600 63.5736 H 1 PUT 0.0319
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15 H9 184.3007 6.6683 62.4515 H 1 PUT 0.0319
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| 28 |
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16 H10 182.9295 8.7953 61.9101 H 1 PUT 0.0813
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| 29 |
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17 H11 181.5610 7.9421 62.7013 H 1 PUT 0.0813
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| 30 |
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18 H12 181.6193 7.5493 60.3393 H 1 PUT 0.1994
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| 31 |
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19 H13 181.8854 6.1420 61.1506 H 1 PUT 0.1994
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| 32 |
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20 H14 183.1394 6.9238 60.4255 H 1 PUT 0.1994
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| 33 |
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@<TRIPOS>BOND
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1 1 2 1
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2 2 3 1
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3 3 4 1
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| 37 |
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4 4 5 1
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| 38 |
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5 5 6 1
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| 39 |
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6 1 7 1
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| 40 |
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7 1 8 1
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| 41 |
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8 1 9 1
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9 2 10 1
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10 2 11 1
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| 44 |
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11 3 12 1
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12 3 13 1
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13 4 14 1
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14 4 15 1
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15 5 16 1
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16 5 17 1
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17 6 18 1
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18 6 19 1
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19 6 20 1
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@<TRIPOS>SUBSTRUCTURE
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1 PUT 1
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1a99/1a99_ligand.sdf
ADDED
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1a99_ligand
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-I-interpret-
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20 19 0 0 0 0 0 0 0 0999 V2000
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| 5 |
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185.9370 8.2100 65.8030 N 0 3 0 0 0
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| 6 |
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185.0470 7.2500 65.0860 C 0 0 0 0 0
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| 7 |
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184.0970 7.9880 64.1260 C 0 0 0 0 0
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| 8 |
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183.4900 7.0810 63.0700 C 0 0 0 0 0
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| 9 |
+
182.5140 7.8100 62.1680 C 0 0 0 0 0
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| 10 |
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182.2700 7.0450 60.9210 N 0 3 0 0 0
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| 11 |
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186.5545 7.6953 66.4309 H 0 0 0 0 0
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| 12 |
+
186.4951 8.7269 65.1235 H 0 0 0 0 0
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| 13 |
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185.3674 8.8615 66.3429 H 0 0 0 0 0
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| 14 |
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184.4503 6.7108 65.8217 H 0 0 0 0 0
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| 15 |
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185.6665 6.5655 64.5065 H 0 0 0 0 0
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| 16 |
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184.6774 8.7530 63.6102 H 0 0 0 0 0
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| 17 |
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183.2794 8.3967 64.7198 H 0 0 0 0 0
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| 18 |
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182.9457 6.2873 63.5817 H 0 0 0 0 0
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| 19 |
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184.3005 6.6995 62.4490 H 0 0 0 0 0
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| 20 |
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182.9370 8.7799 61.9063 H 0 0 0 0 0
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| 21 |
+
181.5684 7.9266 62.6975 H 0 0 0 0 0
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| 22 |
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181.6115 7.5562 60.3333 H 0 0 0 0 0
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| 23 |
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183.1504 6.9230 60.4206 H 0 0 0 0 0
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| 24 |
+
181.8809 6.1315 61.1546 H 0 0 0 0 0
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| 25 |
+
1 2 1 0 0 0
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| 26 |
+
2 3 1 0 0 0
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| 27 |
+
3 4 1 0 0 0
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| 28 |
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4 5 1 0 0 0
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| 29 |
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5 6 1 0 0 0
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| 30 |
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1 7 1 0 0 0
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| 31 |
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1 8 1 0 0 0
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| 32 |
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1 9 1 0 0 0
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| 33 |
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2 10 1 0 0 0
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| 34 |
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2 11 1 0 0 0
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| 35 |
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3 12 1 0 0 0
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| 36 |
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3 13 1 0 0 0
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| 37 |
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4 14 1 0 0 0
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| 38 |
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4 15 1 0 0 0
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| 39 |
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5 16 1 0 0 0
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| 40 |
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5 17 1 0 0 0
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| 41 |
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6 18 1 0 0 0
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| 42 |
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6 19 1 0 0 0
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| 43 |
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6 20 1 0 0 0
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M END
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$$$$
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1a99/1a99_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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1a99/1a99_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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1c1u/1c1u_ligand.mol2
ADDED
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| 1 |
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###
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### Created by X-TOOL on Mon Sep 10 21:12:47 2018
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###
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| 5 |
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@<TRIPOS>MOLECULE
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| 6 |
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1c1u_ligand
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| 7 |
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37 40 1 0 0
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| 8 |
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SMALL
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| 9 |
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GAST_HUCK
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| 10 |
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| 11 |
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| 12 |
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@<TRIPOS>ATOM
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| 13 |
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1 C1 11.7700 -11.8410 23.0670 C.ar 1 BAI 0.0111
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| 14 |
+
2 C2 12.2330 -10.6420 22.4680 C.ar 1 BAI -0.0732
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| 15 |
+
3 C3 13.2390 -10.6310 21.4990 C.ar 1 BAI -0.0653
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| 16 |
+
4 C4 13.7490 -11.8610 21.1600 C.ar 1 BAI 0.0217
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| 17 |
+
5 C5 13.3230 -13.0070 21.7150 C.ar 1 BAI 0.0787
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| 18 |
+
6 C6 12.3410 -13.0620 22.6640 C.ar 1 BAI -0.0368
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| 19 |
+
7 C7 10.8040 -11.8370 24.0380 C.cat 1 BAI 0.2293
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| 20 |
+
8 C8 14.8610 -13.4670 20.3290 C.2 1 BAI 0.1412
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| 21 |
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9 C9 15.9340 -14.2920 19.4750 C.3 1 BAI 0.1108
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| 22 |
+
10 N1 10.1410 -12.9340 24.2920 N.pl3 1 BAI -0.2731
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| 23 |
+
11 N2 10.5790 -10.7240 24.6980 N.pl3 1 BAI -0.2731
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| 24 |
+
12 N3 14.6910 -12.1700 20.3150 N.2 1 BAI -0.3147
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| 25 |
+
13 N4 14.0170 -13.9780 21.1910 N.pl3 1 BAI -0.2443
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| 26 |
+
14 C1' 17.0350 -11.5170 14.3500 C.ar 1 BAI -0.0784
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| 27 |
+
15 C2' 16.5210 -12.6870 13.7390 C.ar 1 BAI -0.0765
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| 28 |
+
16 C3' 16.0800 -13.7840 14.5190 C.ar 1 BAI -0.0420
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| 29 |
+
17 C4' 16.1790 -13.6390 15.8930 C.ar 1 BAI 0.0787
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| 30 |
+
18 C5' 16.6740 -12.5160 16.4540 C.ar 1 BAI 0.0217
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| 31 |
+
19 C6' 17.1190 -11.4190 15.7430 C.ar 1 BAI -0.0653
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| 32 |
+
20 C8' 16.1400 -13.8320 17.9970 C.2 1 BAI 0.1412
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| 33 |
+
21 N3' 15.8530 -14.4540 16.8710 N.pl3 1 BAI -0.2443
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| 34 |
+
22 N4' 16.6380 -12.6680 17.7390 N.2 1 BAI -0.3147
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| 35 |
+
23 H1 11.7905 -9.7006 22.7729 H 1 BAI 0.0516
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| 36 |
+
24 H2 13.5938 -9.7130 21.0446 H 1 BAI 0.0536
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| 37 |
+
25 H3 12.0162 -14.0054 23.0878 H 1 BAI 0.0541
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| 38 |
+
26 H4 15.6119 -15.3436 19.4573 H 1 BAI 0.0794
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| 39 |
+
27 H5 16.9035 -14.2140 19.9889 H 1 BAI 0.0794
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| 40 |
+
28 H6 9.4131 -12.9388 25.0207 H 1 BAI 0.3180
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| 41 |
+
29 H7 10.3463 -13.7939 23.7635 H 1 BAI 0.3180
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| 42 |
+
30 H8 11.1180 -9.8751 24.4750 H 1 BAI 0.3180
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| 43 |
+
31 H9 9.8636 -10.7001 25.4386 H 1 BAI 0.3180
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| 44 |
+
32 H10 13.9185 -14.9782 21.4165 H 1 BAI 0.2324
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| 45 |
+
33 H11 17.3663 -10.6899 13.7325 H 1 BAI 0.0516
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| 46 |
+
34 H12 16.4643 -12.7437 12.6580 H 1 BAI 0.0529
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| 47 |
+
35 H13 15.6869 -14.6869 14.0658 H 1 BAI 0.0542
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| 48 |
+
36 H14 17.5098 -10.5354 16.2345 H 1 BAI 0.0536
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| 49 |
+
37 H15 15.4506 -15.3974 16.7759 H 1 BAI 0.2324
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| 50 |
+
@<TRIPOS>BOND
|
| 51 |
+
1 7 1 1
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| 52 |
+
2 1 6 ar
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| 53 |
+
3 1 2 ar
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| 54 |
+
4 2 3 ar
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| 55 |
+
5 3 4 ar
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| 56 |
+
6 4 12 1
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| 57 |
+
7 4 5 ar
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| 58 |
+
8 5 13 1
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| 59 |
+
9 6 5 ar
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| 60 |
+
10 13 8 1
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| 61 |
+
11 12 8 2
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| 62 |
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12 8 9 1
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| 63 |
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13 9 20 1
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| 64 |
+
14 20 22 2
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| 65 |
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15 20 21 1
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| 66 |
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16 21 17 1
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| 67 |
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17 17 18 ar
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| 68 |
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18 17 16 ar
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| 69 |
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19 16 15 ar
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| 70 |
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20 15 14 ar
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| 71 |
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21 14 19 ar
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| 72 |
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22 18 19 ar
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| 73 |
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23 22 18 1
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| 74 |
+
24 7 11 ar
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| 75 |
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25 7 10 ar
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| 76 |
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26 2 23 1
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| 77 |
+
27 3 24 1
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| 78 |
+
28 6 25 1
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| 79 |
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29 9 26 1
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| 80 |
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30 9 27 1
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| 81 |
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31 10 28 1
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| 82 |
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32 10 29 1
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| 83 |
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33 11 30 1
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| 84 |
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34 11 31 1
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| 85 |
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35 13 32 1
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| 86 |
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36 14 33 1
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| 87 |
+
37 15 34 1
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| 88 |
+
38 16 35 1
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| 89 |
+
39 19 36 1
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| 90 |
+
40 21 37 1
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| 91 |
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@<TRIPOS>SUBSTRUCTURE
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| 92 |
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1 BAI 1
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| 93 |
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1c1u/1c1u_ligand.sdf
ADDED
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
1c1u_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
34 37 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
11.7700 -11.8410 23.0670 C 0 0 0 0 0
|
| 6 |
+
12.2330 -10.6420 22.4680 C 0 0 0 0 0
|
| 7 |
+
13.2390 -10.6310 21.4990 C 0 0 0 0 0
|
| 8 |
+
13.7490 -11.8610 21.1600 C 0 0 0 0 0
|
| 9 |
+
13.3230 -13.0070 21.7150 C 0 0 0 0 0
|
| 10 |
+
12.3410 -13.0620 22.6640 C 0 0 0 0 0
|
| 11 |
+
10.8040 -11.8370 24.0380 C 0 0 0 0 0
|
| 12 |
+
14.8610 -13.4670 20.3290 C 0 0 0 0 0
|
| 13 |
+
15.9340 -14.2920 19.4750 C 0 0 0 0 0
|
| 14 |
+
10.1410 -12.9340 24.2920 N 0 0 0 0 0
|
| 15 |
+
10.5790 -10.7240 24.6980 N 0 0 0 0 0
|
| 16 |
+
14.6910 -12.1700 20.3150 N 0 0 0 0 0
|
| 17 |
+
14.0170 -13.9780 21.1910 N 0 0 0 0 0
|
| 18 |
+
17.0350 -11.5170 14.3500 C 0 0 0 0 0
|
| 19 |
+
16.5210 -12.6870 13.7390 C 0 0 0 0 0
|
| 20 |
+
16.0800 -13.7840 14.5190 C 0 0 0 0 0
|
| 21 |
+
16.1790 -13.6390 15.8930 C 0 0 0 0 0
|
| 22 |
+
16.6740 -12.5160 16.4540 C 0 0 0 0 0
|
| 23 |
+
17.1190 -11.4190 15.7430 C 0 0 0 0 0
|
| 24 |
+
16.1400 -13.8320 17.9970 C 0 0 0 0 0
|
| 25 |
+
15.8530 -14.4540 16.8710 N 0 0 0 0 0
|
| 26 |
+
16.6380 -12.6680 17.7390 N 0 0 0 0 0
|
| 27 |
+
11.7881 -9.6953 22.7746 H 0 0 0 0 0
|
| 28 |
+
13.5958 -9.7079 21.0421 H 0 0 0 0 0
|
| 29 |
+
12.0144 -14.0106 23.0901 H 0 0 0 0 0
|
| 30 |
+
15.5621 -15.3154 19.4261 H 0 0 0 0 0
|
| 31 |
+
16.8929 -14.1515 19.9739 H 0 0 0 0 0
|
| 32 |
+
9.4264 -12.9411 25.0198 H 0 0 0 0 0
|
| 33 |
+
9.8705 -10.7003 25.4314 H 0 0 0 0 0
|
| 34 |
+
11.1127 -9.8833 24.4771 H 0 0 0 0 0
|
| 35 |
+
17.3681 -10.6854 13.7291 H 0 0 0 0 0
|
| 36 |
+
16.4640 -12.7440 12.6520 H 0 0 0 0 0
|
| 37 |
+
15.6847 -14.6919 14.0633 H 0 0 0 0 0
|
| 38 |
+
17.5119 -10.5305 16.2372 H 0 0 0 0 0
|
| 39 |
+
7 1 1 0 0 0
|
| 40 |
+
1 6 4 0 0 0
|
| 41 |
+
1 2 4 0 0 0
|
| 42 |
+
2 3 4 0 0 0
|
| 43 |
+
3 4 4 0 0 0
|
| 44 |
+
4 12 4 0 0 0
|
| 45 |
+
4 5 4 0 0 0
|
| 46 |
+
5 13 4 0 0 0
|
| 47 |
+
6 5 4 0 0 0
|
| 48 |
+
13 8 4 0 0 0
|
| 49 |
+
12 8 4 0 0 0
|
| 50 |
+
8 9 1 0 0 0
|
| 51 |
+
9 20 1 0 0 0
|
| 52 |
+
20 22 4 0 0 0
|
| 53 |
+
20 21 4 0 0 0
|
| 54 |
+
21 17 4 0 0 0
|
| 55 |
+
17 18 4 0 0 0
|
| 56 |
+
17 16 4 0 0 0
|
| 57 |
+
16 15 4 0 0 0
|
| 58 |
+
15 14 4 0 0 0
|
| 59 |
+
14 19 4 0 0 0
|
| 60 |
+
18 19 4 0 0 0
|
| 61 |
+
22 18 4 0 0 0
|
| 62 |
+
7 11 1 0 0 0
|
| 63 |
+
7 10 2 0 0 0
|
| 64 |
+
2 23 1 0 0 0
|
| 65 |
+
3 24 1 0 0 0
|
| 66 |
+
6 25 1 0 0 0
|
| 67 |
+
9 26 1 0 0 0
|
| 68 |
+
9 27 1 0 0 0
|
| 69 |
+
10 28 1 0 0 0
|
| 70 |
+
11 29 1 0 0 0
|
| 71 |
+
11 30 1 0 0 0
|
| 72 |
+
14 31 1 0 0 0
|
| 73 |
+
15 32 1 0 0 0
|
| 74 |
+
16 33 1 0 0 0
|
| 75 |
+
19 34 1 0 0 0
|
| 76 |
+
M END
|
| 77 |
+
$$$$
|
1c1u/1c1u_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1c1u/1c1u_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1k4g/1k4g_ligand.mol2
ADDED
|
@@ -0,0 +1,82 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:49 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1k4g_ligand
|
| 7 |
+
32 34 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 C1 17.3030 17.2870 18.5860 C.ar 1 AIQ -0.0462
|
| 14 |
+
2 C2 16.2560 17.0760 19.5090 C.ar 1 AIQ -0.0327
|
| 15 |
+
3 C9 14.8190 16.6670 19.0990 C.3 1 AIQ 0.0425
|
| 16 |
+
4 C3 16.5320 17.2430 20.8840 C.ar 1 AIQ -0.0035
|
| 17 |
+
5 N3 15.5600 17.0610 21.8200 N.2 1 AIQ -0.3160
|
| 18 |
+
6 C8 15.7440 17.1950 23.0860 C.2 1 AIQ 0.2258
|
| 19 |
+
7 N2 14.7420 16.9990 23.9050 N.pl3 1 AIQ -0.2829
|
| 20 |
+
8 N1 16.9300 17.5320 23.5920 N.am 1 AIQ -0.1815
|
| 21 |
+
9 C7 17.9840 17.7520 22.8230 C.2 1 AIQ 0.2280
|
| 22 |
+
10 O1 19.0790 18.0620 23.2770 O.2 1 AIQ -0.3881
|
| 23 |
+
11 C4 17.8250 17.6090 21.3180 C.ar 1 AIQ 0.0394
|
| 24 |
+
12 C5 18.8600 17.8140 20.3860 C.ar 1 AIQ -0.0418
|
| 25 |
+
13 C6 18.5980 17.6560 19.0090 C.ar 1 AIQ 0.0240
|
| 26 |
+
14 N4 19.5820 17.8530 18.0990 N.pl3 1 AIQ -0.3425
|
| 27 |
+
15 S1 14.6390 14.9630 18.4200 S.3 1 AIQ -0.0360
|
| 28 |
+
16 C10 14.5470 15.4380 16.6960 C.2 1 AIQ 0.1774
|
| 29 |
+
17 N5 15.3680 16.3400 16.1280 N.2 1 AIQ -0.3291
|
| 30 |
+
18 N6 13.7510 15.0380 15.8040 N.pl3 1 AIQ -0.2554
|
| 31 |
+
19 C11 15.0030 16.4360 14.8490 C.2 1 AIQ -0.0359
|
| 32 |
+
20 C12 13.9740 15.6440 14.5320 C.2 1 AIQ 0.0259
|
| 33 |
+
21 H1 17.1077 17.1627 17.5270 H 1 AIQ 0.0468
|
| 34 |
+
22 H2 14.4713 17.3752 18.3325 H 1 AIQ 0.0553
|
| 35 |
+
23 H3 14.1776 16.7460 19.9892 H 1 AIQ 0.0553
|
| 36 |
+
24 H4 13.8172 16.7379 23.5342 H 1 AIQ 0.1888
|
| 37 |
+
25 H5 14.8783 17.1058 24.9203 H 1 AIQ 0.1888
|
| 38 |
+
26 H6 17.0263 17.6213 24.5833 H 1 AIQ 0.2497
|
| 39 |
+
27 H7 19.8518 18.0914 20.7243 H 1 AIQ 0.0472
|
| 40 |
+
28 H8 19.3855 17.7364 17.0947 H 1 AIQ 0.1692
|
| 41 |
+
29 H9 20.5266 18.1194 18.4114 H 1 AIQ 0.1692
|
| 42 |
+
30 H10 13.0119 14.3417 15.9768 H 1 AIQ 0.2380
|
| 43 |
+
31 H11 15.4944 17.0942 14.1340 H 1 AIQ 0.0408
|
| 44 |
+
32 H12 13.4584 15.5030 13.5832 H 1 AIQ 0.0794
|
| 45 |
+
@<TRIPOS>BOND
|
| 46 |
+
1 1 13 ar
|
| 47 |
+
2 1 2 ar
|
| 48 |
+
3 2 4 ar
|
| 49 |
+
4 2 3 1
|
| 50 |
+
5 3 15 1
|
| 51 |
+
6 15 16 1
|
| 52 |
+
7 16 18 1
|
| 53 |
+
8 16 17 2
|
| 54 |
+
9 17 19 1
|
| 55 |
+
10 19 20 2
|
| 56 |
+
11 20 18 1
|
| 57 |
+
12 4 11 ar
|
| 58 |
+
13 4 5 1
|
| 59 |
+
14 5 6 2
|
| 60 |
+
15 6 8 1
|
| 61 |
+
16 6 7 1
|
| 62 |
+
17 8 9 am
|
| 63 |
+
18 9 11 1
|
| 64 |
+
19 9 10 2
|
| 65 |
+
20 11 12 ar
|
| 66 |
+
21 12 13 ar
|
| 67 |
+
22 13 14 1
|
| 68 |
+
23 1 21 1
|
| 69 |
+
24 3 22 1
|
| 70 |
+
25 3 23 1
|
| 71 |
+
26 7 24 1
|
| 72 |
+
27 7 25 1
|
| 73 |
+
28 8 26 1
|
| 74 |
+
29 12 27 1
|
| 75 |
+
30 14 28 1
|
| 76 |
+
31 14 29 1
|
| 77 |
+
32 18 30 1
|
| 78 |
+
33 19 31 1
|
| 79 |
+
34 20 32 1
|
| 80 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 81 |
+
1 AIQ 1
|
| 82 |
+
|
1k4g/1k4g_ligand.sdf
ADDED
|
@@ -0,0 +1,70 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
1k4g_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
31 33 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
17.3030 17.2870 18.5860 C 0 0 0 0 0
|
| 6 |
+
16.2560 17.0760 19.5090 C 0 0 0 0 0
|
| 7 |
+
14.8190 16.6670 19.0990 C 0 0 0 0 0
|
| 8 |
+
16.5320 17.2430 20.8840 C 0 0 0 0 0
|
| 9 |
+
15.5600 17.0610 21.8200 N 0 0 0 0 0
|
| 10 |
+
15.7440 17.1950 23.0860 C 0 0 0 0 0
|
| 11 |
+
14.7420 16.9990 23.9050 N 0 0 0 0 0
|
| 12 |
+
16.9300 17.5320 23.5920 N 0 0 0 0 0
|
| 13 |
+
17.9840 17.7520 22.8230 C 0 0 0 0 0
|
| 14 |
+
19.0790 18.0620 23.2770 O 0 0 0 0 0
|
| 15 |
+
17.8250 17.6090 21.3180 C 0 0 0 0 0
|
| 16 |
+
18.8600 17.8140 20.3860 C 0 0 0 0 0
|
| 17 |
+
18.5980 17.6560 19.0090 C 0 0 0 0 0
|
| 18 |
+
19.5820 17.8530 18.0990 N 0 0 0 0 0
|
| 19 |
+
14.6390 14.9630 18.4200 S 0 0 0 0 0
|
| 20 |
+
14.5470 15.4380 16.6960 C 0 0 0 0 0
|
| 21 |
+
15.3680 16.3400 16.1280 N 0 0 0 0 0
|
| 22 |
+
13.7510 15.0380 15.8040 N 0 0 0 0 0
|
| 23 |
+
15.0030 16.4360 14.8490 C 0 0 0 0 0
|
| 24 |
+
13.9740 15.6440 14.5320 C 0 0 0 0 0
|
| 25 |
+
17.1067 17.1620 17.5211 H 0 0 0 0 0
|
| 26 |
+
14.5175 17.3500 18.3049 H 0 0 0 0 0
|
| 27 |
+
14.2160 16.7039 20.0062 H 0 0 0 0 0
|
| 28 |
+
13.8257 16.7425 23.5376 H 0 0 0 0 0
|
| 29 |
+
14.8775 17.1027 24.9106 H 0 0 0 0 0
|
| 30 |
+
17.0282 17.6231 24.6032 H 0 0 0 0 0
|
| 31 |
+
19.8573 18.0930 20.7262 H 0 0 0 0 0
|
| 32 |
+
19.3882 17.7347 17.1046 H 0 0 0 0 0
|
| 33 |
+
20.5167 18.1196 18.4082 H 0 0 0 0 0
|
| 34 |
+
15.4948 17.0948 14.1333 H 0 0 0 0 0
|
| 35 |
+
13.4579 15.5029 13.5824 H 0 0 0 0 0
|
| 36 |
+
1 13 4 0 0 0
|
| 37 |
+
1 2 4 0 0 0
|
| 38 |
+
2 4 4 0 0 0
|
| 39 |
+
2 3 1 0 0 0
|
| 40 |
+
3 15 1 0 0 0
|
| 41 |
+
15 16 1 0 0 0
|
| 42 |
+
16 18 4 0 0 0
|
| 43 |
+
16 17 4 0 0 0
|
| 44 |
+
17 19 4 0 0 0
|
| 45 |
+
19 20 4 0 0 0
|
| 46 |
+
20 18 4 0 0 0
|
| 47 |
+
4 11 4 0 0 0
|
| 48 |
+
4 5 1 0 0 0
|
| 49 |
+
5 6 2 0 0 0
|
| 50 |
+
6 8 1 0 0 0
|
| 51 |
+
6 7 1 0 0 0
|
| 52 |
+
8 9 1 0 0 0
|
| 53 |
+
9 11 1 0 0 0
|
| 54 |
+
9 10 2 0 0 0
|
| 55 |
+
11 12 4 0 0 0
|
| 56 |
+
12 13 4 0 0 0
|
| 57 |
+
13 14 1 0 0 0
|
| 58 |
+
1 21 1 0 0 0
|
| 59 |
+
3 22 1 0 0 0
|
| 60 |
+
3 23 1 0 0 0
|
| 61 |
+
7 24 1 0 0 0
|
| 62 |
+
7 25 1 0 0 0
|
| 63 |
+
8 26 1 0 0 0
|
| 64 |
+
12 27 1 0 0 0
|
| 65 |
+
14 28 1 0 0 0
|
| 66 |
+
14 29 1 0 0 0
|
| 67 |
+
19 30 1 0 0 0
|
| 68 |
+
20 31 1 0 0 0
|
| 69 |
+
M END
|
| 70 |
+
$$$$
|
1k4g/1k4g_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1k4g/1k4g_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1kuk/1kuk_ligand.mol2
ADDED
|
@@ -0,0 +1,140 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:49 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1kuk_ligand
|
| 7 |
+
61 63 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 N 14.4660 8.9470 3.5740 N.am 1 PCA -0.2655
|
| 14 |
+
2 CA 14.2340 9.1570 5.0140 C.3 1 PCA 0.1329
|
| 15 |
+
3 C 12.7310 9.1110 5.1970 C.2 1 PCA 0.2040
|
| 16 |
+
4 O 12.0110 9.8100 4.4960 O.2 1 PCA -0.3944
|
| 17 |
+
5 CB 14.7620 10.5400 5.3750 C.3 1 PCA 0.0045
|
| 18 |
+
6 CG 14.9680 11.2060 4.0720 C.3 1 PCA 0.0416
|
| 19 |
+
7 CD 14.8050 10.1240 3.0490 C.2 1 PCA 0.1784
|
| 20 |
+
8 OE1 14.9810 10.3060 1.8320 O.2 1 PCA -0.3969
|
| 21 |
+
9 N 12.2500 8.3040 6.1380 N.am 1 LYS -0.2637
|
| 22 |
+
10 CA 10.8270 8.2100 6.3910 C.3 1 LYS 0.1309
|
| 23 |
+
11 C 10.5100 8.9110 7.6950 C.2 1 LYS 0.2034
|
| 24 |
+
12 O 11.1900 8.7320 8.7000 O.2 1 LYS -0.3944
|
| 25 |
+
13 CB 10.3460 6.7390 6.4710 C.3 1 LYS -0.0122
|
| 26 |
+
14 CG 10.4510 5.9290 5.1680 C.3 1 LYS -0.0440
|
| 27 |
+
15 CD 9.7910 4.5470 5.3530 C.3 1 LYS -0.0124
|
| 28 |
+
16 CE 10.0040 3.6890 4.0930 C.3 1 LYS -0.0354
|
| 29 |
+
17 NZ 11.4620 3.6570 3.7520 N.4 1 LYS 0.2185
|
| 30 |
+
18 N 9.4740 9.7370 7.6780 N.am 1 TRP -0.2684
|
| 31 |
+
19 CA 9.0230 10.4400 8.9000 C.3 1 TRP 0.0986
|
| 32 |
+
20 C 7.4940 10.6660 8.9110 C.2 1 TRP 0.0613
|
| 33 |
+
21 O 6.9190 11.0100 9.9430 O.co2 1 TRP -0.5665
|
| 34 |
+
22 CB 9.7590 11.7870 9.0590 C.3 1 TRP -0.0013
|
| 35 |
+
23 CG 9.4310 12.9170 8.0850 C.2 1 TRP -0.0424
|
| 36 |
+
24 CD1 8.7080 12.8480 6.9260 C.2 1 TRP 0.0166
|
| 37 |
+
25 CD2 9.8540 14.2760 8.2150 C.ar 1 TRP -0.0214
|
| 38 |
+
26 NE1 8.6610 14.0940 6.3280 N.pl3 1 TRP -0.2891
|
| 39 |
+
27 CE2 9.3550 14.9850 7.1000 C.ar 1 TRP 0.0603
|
| 40 |
+
28 CE3 10.6100 14.9630 9.1780 C.ar 1 TRP -0.0747
|
| 41 |
+
29 CZ2 9.5750 16.3620 6.9200 C.ar 1 TRP -0.0443
|
| 42 |
+
30 CZ3 10.8380 16.3310 9.0130 C.ar 1 TRP -0.0792
|
| 43 |
+
31 CH2 10.3180 17.0270 7.8890 C.ar 1 TRP -0.0768
|
| 44 |
+
32 OXT 6.8580 10.5450 7.8220 O.co2 1 TRP -0.5665
|
| 45 |
+
33 H1 14.3841 8.0806 3.0814 H 1 PCA 0.1883
|
| 46 |
+
34 H2 14.7294 8.3834 5.6190 H 1 PCA 0.0801
|
| 47 |
+
35 H3 15.7104 10.4628 5.9269 H 1 PCA 0.0337
|
| 48 |
+
36 H4 14.0282 11.0907 5.9819 H 1 PCA 0.0337
|
| 49 |
+
37 H5 15.9768 11.6411 4.0161 H 1 PCA 0.0505
|
| 50 |
+
38 H6 14.2187 11.9968 3.9200 H 1 PCA 0.0505
|
| 51 |
+
39 H7 12.8825 7.7517 6.6811 H 1 LYS 0.1883
|
| 52 |
+
40 H8 10.2904 8.7104 5.5715 H 1 LYS 0.0800
|
| 53 |
+
41 H9 9.2904 6.7454 6.7803 H 1 LYS 0.0312
|
| 54 |
+
42 H10 10.9491 6.2277 7.2357 H 1 LYS 0.0312
|
| 55 |
+
43 H11 11.5110 5.7946 4.9067 H 1 LYS 0.0269
|
| 56 |
+
44 H12 9.9399 6.4717 4.3592 H 1 LYS 0.0269
|
| 57 |
+
45 H13 8.7127 4.6785 5.5261 H 1 LYS 0.0317
|
| 58 |
+
46 H14 10.2424 4.0407 6.2190 H 1 LYS 0.0317
|
| 59 |
+
47 H15 9.4406 4.1233 3.2540 H 1 LYS 0.0813
|
| 60 |
+
48 H16 9.6491 2.6652 4.2821 H 1 LYS 0.0813
|
| 61 |
+
49 H17 11.6018 3.0952 2.9269 H 1 LYS 0.1994
|
| 62 |
+
50 H18 11.9783 3.2590 4.5209 H 1 LYS 0.1994
|
| 63 |
+
51 H19 11.7872 4.5952 3.5787 H 1 LYS 0.1994
|
| 64 |
+
52 H20 8.9851 9.8891 6.8190 H 1 TRP 0.1876
|
| 65 |
+
53 H21 9.2767 9.8073 9.7633 H 1 TRP 0.0741
|
| 66 |
+
54 H22 10.8357 11.5814 8.9669 H 1 TRP 0.0390
|
| 67 |
+
55 H23 9.5418 12.1580 10.0715 H 1 TRP 0.0390
|
| 68 |
+
56 H24 8.2396 11.9469 6.5330 H 1 TRP 0.0795
|
| 69 |
+
57 H25 8.1810 14.3155 5.4440 H 1 TRP 0.2216
|
| 70 |
+
58 H26 11.0113 14.4389 10.0379 H 1 TRP 0.0540
|
| 71 |
+
59 H27 9.1798 16.8860 6.0573 H 1 TRP 0.0541
|
| 72 |
+
60 H28 11.4197 16.8691 9.7527 H 1 TRP 0.0510
|
| 73 |
+
61 H29 10.5028 18.0901 7.7855 H 1 TRP 0.0530
|
| 74 |
+
@<TRIPOS>BOND
|
| 75 |
+
1 3 2 1
|
| 76 |
+
2 2 5 1
|
| 77 |
+
3 2 1 1
|
| 78 |
+
4 5 6 1
|
| 79 |
+
5 6 7 1
|
| 80 |
+
6 7 8 2
|
| 81 |
+
7 3 4 2
|
| 82 |
+
8 11 10 1
|
| 83 |
+
9 10 13 1
|
| 84 |
+
10 10 9 1
|
| 85 |
+
11 13 14 1
|
| 86 |
+
12 14 15 1
|
| 87 |
+
13 15 16 1
|
| 88 |
+
14 16 17 1
|
| 89 |
+
15 11 12 2
|
| 90 |
+
16 19 20 1
|
| 91 |
+
17 19 22 1
|
| 92 |
+
18 18 19 1
|
| 93 |
+
19 22 23 1
|
| 94 |
+
20 23 25 1
|
| 95 |
+
21 23 24 2
|
| 96 |
+
22 24 26 1
|
| 97 |
+
23 26 27 1
|
| 98 |
+
24 27 29 ar
|
| 99 |
+
25 25 27 ar
|
| 100 |
+
26 25 28 ar
|
| 101 |
+
27 28 30 ar
|
| 102 |
+
28 30 31 ar
|
| 103 |
+
29 29 31 ar
|
| 104 |
+
30 20 32 ar
|
| 105 |
+
31 20 21 ar
|
| 106 |
+
32 9 3 am
|
| 107 |
+
33 11 18 am
|
| 108 |
+
34 7 1 am
|
| 109 |
+
35 1 33 1
|
| 110 |
+
36 2 34 1
|
| 111 |
+
37 5 35 1
|
| 112 |
+
38 5 36 1
|
| 113 |
+
39 6 37 1
|
| 114 |
+
40 6 38 1
|
| 115 |
+
41 9 39 1
|
| 116 |
+
42 10 40 1
|
| 117 |
+
43 13 41 1
|
| 118 |
+
44 13 42 1
|
| 119 |
+
45 14 43 1
|
| 120 |
+
46 14 44 1
|
| 121 |
+
47 15 45 1
|
| 122 |
+
48 15 46 1
|
| 123 |
+
49 16 47 1
|
| 124 |
+
50 16 48 1
|
| 125 |
+
51 17 49 1
|
| 126 |
+
52 17 50 1
|
| 127 |
+
53 17 51 1
|
| 128 |
+
54 18 52 1
|
| 129 |
+
55 19 53 1
|
| 130 |
+
56 22 54 1
|
| 131 |
+
57 22 55 1
|
| 132 |
+
58 24 56 1
|
| 133 |
+
59 26 57 1
|
| 134 |
+
60 28 58 1
|
| 135 |
+
61 29 59 1
|
| 136 |
+
62 30 60 1
|
| 137 |
+
63 31 61 1
|
| 138 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 139 |
+
1 PCA 1
|
| 140 |
+
|
1kuk/1kuk_ligand.sdf
ADDED
|
@@ -0,0 +1,130 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
1kuk_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
61 63 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
14.4660 8.9470 3.5740 N 0 0 0 0 0
|
| 6 |
+
14.2340 9.1570 5.0140 C 0 0 0 0 0
|
| 7 |
+
12.7310 9.1110 5.1970 C 0 0 0 0 0
|
| 8 |
+
12.0110 9.8100 4.4960 O 0 0 0 0 0
|
| 9 |
+
14.7620 10.5400 5.3750 C 0 0 0 0 0
|
| 10 |
+
14.9680 11.2060 4.0720 C 0 0 0 0 0
|
| 11 |
+
14.8050 10.1240 3.0490 C 0 0 0 0 0
|
| 12 |
+
14.9810 10.3060 1.8320 O 0 0 0 0 0
|
| 13 |
+
12.2500 8.3040 6.1380 N 0 0 0 0 0
|
| 14 |
+
10.8270 8.2100 6.3910 C 0 0 0 0 0
|
| 15 |
+
10.5100 8.9110 7.6950 C 0 0 0 0 0
|
| 16 |
+
11.1900 8.7320 8.7000 O 0 0 0 0 0
|
| 17 |
+
10.3460 6.7390 6.4710 C 0 0 0 0 0
|
| 18 |
+
10.4510 5.9290 5.1680 C 0 0 0 0 0
|
| 19 |
+
9.7910 4.5470 5.3530 C 0 0 0 0 0
|
| 20 |
+
10.0040 3.6890 4.0930 C 0 0 0 0 0
|
| 21 |
+
11.4620 3.6570 3.7520 N 0 3 0 0 0
|
| 22 |
+
9.4740 9.7370 7.6780 N 0 0 0 0 0
|
| 23 |
+
9.0230 10.4400 8.9000 C 0 0 0 0 0
|
| 24 |
+
7.4940 10.6660 8.9110 C 0 0 0 0 0
|
| 25 |
+
6.9190 11.0100 9.9430 O 0 0 0 0 0
|
| 26 |
+
9.7590 11.7870 9.0590 C 0 0 0 0 0
|
| 27 |
+
9.4310 12.9170 8.0850 C 0 0 0 0 0
|
| 28 |
+
8.7080 12.8480 6.9260 C 0 0 0 0 0
|
| 29 |
+
9.8540 14.2760 8.2150 C 0 0 0 0 0
|
| 30 |
+
8.6610 14.0940 6.3280 N 0 0 0 0 0
|
| 31 |
+
9.3550 14.9850 7.1000 C 0 0 0 0 0
|
| 32 |
+
10.6100 14.9630 9.1780 C 0 0 0 0 0
|
| 33 |
+
9.5750 16.3620 6.9200 C 0 0 0 0 0
|
| 34 |
+
10.8380 16.3310 9.0130 C 0 0 0 0 0
|
| 35 |
+
10.3180 17.0270 7.8890 C 0 0 0 0 0
|
| 36 |
+
6.8580 10.5450 7.8220 O 0 0 0 0 0
|
| 37 |
+
14.3825 8.0633 3.0715 H 0 0 0 0 0
|
| 38 |
+
14.7277 8.4140 5.6404 H 0 0 0 0 0
|
| 39 |
+
15.6813 10.4880 5.9583 H 0 0 0 0 0
|
| 40 |
+
14.0684 11.0900 6.0110 H 0 0 0 0 0
|
| 41 |
+
15.9505 11.6739 4.0100 H 0 0 0 0 0
|
| 42 |
+
14.2560 12.0167 3.9173 H 0 0 0 0 0
|
| 43 |
+
12.8951 7.7407 6.6920 H 0 0 0 0 0
|
| 44 |
+
10.3058 8.6845 5.5595 H 0 0 0 0 0
|
| 45 |
+
9.2870 6.7748 6.7268 H 0 0 0 0 0
|
| 46 |
+
10.9922 6.2427 7.1950 H 0 0 0 0 0
|
| 47 |
+
11.5021 5.7938 4.9129 H 0 0 0 0 0
|
| 48 |
+
9.9407 6.4666 4.3688 H 0 0 0 0 0
|
| 49 |
+
8.7221 4.6796 5.5201 H 0 0 0 0 0
|
| 50 |
+
10.2427 4.0455 6.2089 H 0 0 0 0 0
|
| 51 |
+
9.4456 4.1192 3.2616 H 0 0 0 0 0
|
| 52 |
+
9.6521 2.6745 4.2803 H 0 0 0 0 0
|
| 53 |
+
11.6022 3.0883 2.9170 H 0 0 0 0 0
|
| 54 |
+
11.7899 4.6068 3.5769 H 0 0 0 0 0
|
| 55 |
+
11.9833 3.2542 4.5307 H 0 0 0 0 0
|
| 56 |
+
8.9754 9.8921 6.8018 H 0 0 0 0 0
|
| 57 |
+
9.2683 9.7971 9.7453 H 0 0 0 0 0
|
| 58 |
+
10.8108 11.5588 8.8865 H 0 0 0 0 0
|
| 59 |
+
9.4611 12.1603 10.0388 H 0 0 0 0 0
|
| 60 |
+
8.2391 11.9460 6.5327 H 0 0 0 0 0
|
| 61 |
+
11.0135 14.4360 10.0426 H 0 0 0 0 0
|
| 62 |
+
9.1776 16.8889 6.0525 H 0 0 0 0 0
|
| 63 |
+
11.4229 16.8720 9.7568 H 0 0 0 0 0
|
| 64 |
+
10.5039 18.0960 7.7849 H 0 0 0 0 0
|
| 65 |
+
7.4626 10.2713 7.1283 H 0 0 0 0 0
|
| 66 |
+
3 2 1 0 0 0
|
| 67 |
+
2 5 1 0 0 0
|
| 68 |
+
2 1 1 0 0 0
|
| 69 |
+
5 6 1 0 0 0
|
| 70 |
+
6 7 1 0 0 0
|
| 71 |
+
7 8 2 0 0 0
|
| 72 |
+
3 4 2 0 0 0
|
| 73 |
+
11 10 1 0 0 0
|
| 74 |
+
10 13 1 0 0 0
|
| 75 |
+
10 9 1 0 0 0
|
| 76 |
+
13 14 1 0 0 0
|
| 77 |
+
14 15 1 0 0 0
|
| 78 |
+
15 16 1 0 0 0
|
| 79 |
+
16 17 1 0 0 0
|
| 80 |
+
11 12 2 0 0 0
|
| 81 |
+
19 20 1 0 0 0
|
| 82 |
+
19 22 1 0 0 0
|
| 83 |
+
18 19 1 0 0 0
|
| 84 |
+
22 23 1 0 0 0
|
| 85 |
+
23 25 4 0 0 0
|
| 86 |
+
23 24 4 0 0 0
|
| 87 |
+
24 26 4 0 0 0
|
| 88 |
+
26 27 4 0 0 0
|
| 89 |
+
27 29 4 0 0 0
|
| 90 |
+
25 27 4 0 0 0
|
| 91 |
+
25 28 4 0 0 0
|
| 92 |
+
28 30 4 0 0 0
|
| 93 |
+
30 31 4 0 0 0
|
| 94 |
+
29 31 4 0 0 0
|
| 95 |
+
20 32 1 0 0 0
|
| 96 |
+
20 21 2 0 0 0
|
| 97 |
+
9 3 1 0 0 0
|
| 98 |
+
11 18 1 0 0 0
|
| 99 |
+
7 1 1 0 0 0
|
| 100 |
+
1 33 1 0 0 0
|
| 101 |
+
2 34 1 0 0 0
|
| 102 |
+
5 35 1 0 0 0
|
| 103 |
+
5 36 1 0 0 0
|
| 104 |
+
6 37 1 0 0 0
|
| 105 |
+
6 38 1 0 0 0
|
| 106 |
+
9 39 1 0 0 0
|
| 107 |
+
10 40 1 0 0 0
|
| 108 |
+
13 41 1 0 0 0
|
| 109 |
+
13 42 1 0 0 0
|
| 110 |
+
14 43 1 0 0 0
|
| 111 |
+
14 44 1 0 0 0
|
| 112 |
+
15 45 1 0 0 0
|
| 113 |
+
15 46 1 0 0 0
|
| 114 |
+
16 47 1 0 0 0
|
| 115 |
+
16 48 1 0 0 0
|
| 116 |
+
17 49 1 0 0 0
|
| 117 |
+
17 50 1 0 0 0
|
| 118 |
+
17 51 1 0 0 0
|
| 119 |
+
18 52 1 0 0 0
|
| 120 |
+
19 53 1 0 0 0
|
| 121 |
+
22 54 1 0 0 0
|
| 122 |
+
22 55 1 0 0 0
|
| 123 |
+
24 56 1 0 0 0
|
| 124 |
+
28 57 1 0 0 0
|
| 125 |
+
29 58 1 0 0 0
|
| 126 |
+
30 59 1 0 0 0
|
| 127 |
+
31 60 1 0 0 0
|
| 128 |
+
32 61 1 0 0 0
|
| 129 |
+
M END
|
| 130 |
+
$$$$
|
1kuk/1kuk_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1kuk/1kuk_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1mto/1mto_ligand.mol2
ADDED
|
@@ -0,0 +1,70 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:49 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1mto_ligand
|
| 7 |
+
27 27 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 O1 -26.3460 17.8740 98.7390 O.3 1 F6P -0.3896
|
| 14 |
+
2 C1 -26.0870 16.9310 97.7300 C.3 1 F6P 0.1006
|
| 15 |
+
3 C2 -25.5710 15.6320 98.3800 C.3 1 F6P 0.2205
|
| 16 |
+
4 O2 -25.2620 14.6260 97.4050 O.3 1 F6P -0.3608
|
| 17 |
+
5 C3 -26.6120 15.1570 99.3980 C.3 1 F6P 0.1392
|
| 18 |
+
6 O3 -27.6580 14.4400 98.8220 O.3 1 F6P -0.3837
|
| 19 |
+
7 C4 -25.8020 14.4000 100.4660 C.3 1 F6P 0.1148
|
| 20 |
+
8 O4 -26.3200 14.4520 101.7980 O.3 1 F6P -0.3864
|
| 21 |
+
9 C5 -24.3850 14.9530 100.2790 C.3 1 F6P 0.1181
|
| 22 |
+
10 O5 -24.4430 15.8690 99.1770 O.3 1 F6P -0.3361
|
| 23 |
+
11 C6 -23.3860 13.9140 100.0180 C.3 1 F6P 0.1071
|
| 24 |
+
12 O6 -22.4650 14.4530 98.9900 O.3 1 F6P -0.2734
|
| 25 |
+
13 P -20.8830 14.4480 99.1290 P.3 1 F6P 0.2008
|
| 26 |
+
14 O1P -20.4500 15.2280 100.3320 O.co2 1 F6P -0.5537
|
| 27 |
+
15 O2P -20.3370 13.0440 99.1670 O.co2 1 F6P -0.5537
|
| 28 |
+
16 O3P -20.3140 15.0610 97.8970 O.co2 1 F6P -0.5537
|
| 29 |
+
17 H1 -27.0025 17.5288 99.3326 H 1 F6P 0.2096
|
| 30 |
+
18 H2 -25.3259 17.3267 97.0415 H 1 F6P 0.0612
|
| 31 |
+
19 H3 -27.0124 16.7227 97.1731 H 1 F6P 0.0612
|
| 32 |
+
20 H4 -25.0113 13.8238 97.8478 H 1 F6P 0.2129
|
| 33 |
+
21 H5 -27.0638 16.0398 99.8740 H 1 F6P 0.0675
|
| 34 |
+
22 H6 -27.3108 13.6705 98.3864 H 1 F6P 0.2101
|
| 35 |
+
23 H7 -25.7913 13.3342 100.1940 H 1 F6P 0.0648
|
| 36 |
+
24 H8 -27.1925 14.0766 101.8121 H 1 F6P 0.2100
|
| 37 |
+
25 H9 -24.0899 15.4925 101.1911 H 1 F6P 0.0650
|
| 38 |
+
26 H10 -23.8763 13.0023 99.6462 H 1 F6P 0.0639
|
| 39 |
+
27 H11 -22.8312 13.6824 100.9391 H 1 F6P 0.0639
|
| 40 |
+
@<TRIPOS>BOND
|
| 41 |
+
1 1 2 1
|
| 42 |
+
2 2 3 1
|
| 43 |
+
3 3 4 1
|
| 44 |
+
4 3 5 1
|
| 45 |
+
5 3 10 1
|
| 46 |
+
6 5 6 1
|
| 47 |
+
7 5 7 1
|
| 48 |
+
8 7 8 1
|
| 49 |
+
9 7 9 1
|
| 50 |
+
10 9 10 1
|
| 51 |
+
11 9 11 1
|
| 52 |
+
12 11 12 1
|
| 53 |
+
13 12 13 1
|
| 54 |
+
14 13 14 ar
|
| 55 |
+
15 13 15 ar
|
| 56 |
+
16 13 16 ar
|
| 57 |
+
17 1 17 1
|
| 58 |
+
18 2 18 1
|
| 59 |
+
19 2 19 1
|
| 60 |
+
20 4 20 1
|
| 61 |
+
21 5 21 1
|
| 62 |
+
22 6 22 1
|
| 63 |
+
23 7 23 1
|
| 64 |
+
24 8 24 1
|
| 65 |
+
25 9 25 1
|
| 66 |
+
26 11 26 1
|
| 67 |
+
27 11 27 1
|
| 68 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 69 |
+
1 F6P 1
|
| 70 |
+
|
1mto/1mto_ligand.sdf
ADDED
|
@@ -0,0 +1,64 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
1mto_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
29 29 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
-26.3460 17.8740 98.7390 O 0 0 0 0 0
|
| 6 |
+
-26.0870 16.9310 97.7300 C 0 0 0 0 0
|
| 7 |
+
-25.5710 15.6320 98.3800 C 0 0 0 0 0
|
| 8 |
+
-25.2620 14.6260 97.4050 O 0 0 0 0 0
|
| 9 |
+
-26.6120 15.1570 99.3980 C 0 0 0 0 0
|
| 10 |
+
-27.6580 14.4400 98.8220 O 0 0 0 0 0
|
| 11 |
+
-25.8020 14.4000 100.4660 C 0 0 0 0 0
|
| 12 |
+
-26.3200 14.4520 101.7980 O 0 0 0 0 0
|
| 13 |
+
-24.3850 14.9530 100.2790 C 0 0 0 0 0
|
| 14 |
+
-24.4430 15.8690 99.1770 O 0 0 0 0 0
|
| 15 |
+
-23.3860 13.9140 100.0180 C 0 0 0 0 0
|
| 16 |
+
-22.4650 14.4530 98.9900 O 0 0 0 0 0
|
| 17 |
+
-20.8830 14.4480 99.1290 P 0 0 0 0 0
|
| 18 |
+
-20.4500 15.2280 100.3320 O 0 0 0 0 0
|
| 19 |
+
-20.3370 13.0440 99.1670 O 0 0 0 0 0
|
| 20 |
+
-20.3140 15.0610 97.8970 O 0 0 0 0 0
|
| 21 |
+
-26.6680 18.6863 98.3413 H 0 0 0 0 0
|
| 22 |
+
-25.3362 17.3228 97.0438 H 0 0 0 0 0
|
| 23 |
+
-27.0018 16.7262 97.1738 H 0 0 0 0 0
|
| 24 |
+
-26.0345 14.4634 96.8588 H 0 0 0 0 0
|
| 25 |
+
-27.1531 15.9854 99.8553 H 0 0 0 0 0
|
| 26 |
+
-28.1020 14.9901 98.1725 H 0 0 0 0 0
|
| 27 |
+
-25.8460 13.3200 100.3256 H 0 0 0 0 0
|
| 28 |
+
-27.2069 14.0847 101.8098 H 0 0 0 0 0
|
| 29 |
+
-24.0678 15.4365 101.2030 H 0 0 0 0 0
|
| 30 |
+
-23.8623 12.9978 99.6690 H 0 0 0 0 0
|
| 31 |
+
-22.8438 13.6606 100.9290 H 0 0 0 0 0
|
| 32 |
+
-20.8202 14.8274 101.1220 H 0 0 0 0 0
|
| 33 |
+
-20.6709 12.5930 99.9459 H 0 0 0 0 0
|
| 34 |
+
1 2 1 0 0 0
|
| 35 |
+
2 3 1 0 0 0
|
| 36 |
+
3 4 1 0 0 0
|
| 37 |
+
3 5 1 0 0 0
|
| 38 |
+
3 10 1 0 0 0
|
| 39 |
+
5 6 1 0 0 0
|
| 40 |
+
5 7 1 0 0 0
|
| 41 |
+
7 8 1 0 0 0
|
| 42 |
+
7 9 1 0 0 0
|
| 43 |
+
9 10 1 0 0 0
|
| 44 |
+
9 11 1 0 0 0
|
| 45 |
+
11 12 1 0 0 0
|
| 46 |
+
12 13 1 0 0 0
|
| 47 |
+
13 14 1 0 0 0
|
| 48 |
+
13 15 1 0 0 0
|
| 49 |
+
13 16 2 0 0 0
|
| 50 |
+
1 17 1 0 0 0
|
| 51 |
+
2 18 1 0 0 0
|
| 52 |
+
2 19 1 0 0 0
|
| 53 |
+
4 20 1 0 0 0
|
| 54 |
+
5 21 1 0 0 0
|
| 55 |
+
6 22 1 0 0 0
|
| 56 |
+
7 23 1 0 0 0
|
| 57 |
+
8 24 1 0 0 0
|
| 58 |
+
9 25 1 0 0 0
|
| 59 |
+
11 26 1 0 0 0
|
| 60 |
+
11 27 1 0 0 0
|
| 61 |
+
14 28 1 0 0 0
|
| 62 |
+
15 29 1 0 0 0
|
| 63 |
+
M END
|
| 64 |
+
$$$$
|
1mto/1mto_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1mto/1mto_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1mx1/1mx1_ligand.mol2
ADDED
|
@@ -0,0 +1,76 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:49 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1mx1_ligand
|
| 7 |
+
29 31 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 C1 22.9510 -28.7130 25.7730 C.ar 1 THA -0.0640
|
| 14 |
+
2 C2 23.2920 -29.5050 26.8960 C.ar 1 THA -0.0521
|
| 15 |
+
3 C3 22.2970 -29.8660 27.8410 C.ar 1 THA 0.0179
|
| 16 |
+
4 C4 20.8940 -29.4120 27.6510 C.ar 1 THA 0.0195
|
| 17 |
+
5 C5 20.6030 -28.6090 26.4930 C.ar 1 THA -0.0528
|
| 18 |
+
6 C6 21.6220 -28.2690 25.5710 C.ar 1 THA -0.0632
|
| 19 |
+
7 N7 22.6380 -30.6140 28.8950 N.ar 1 THA -0.3281
|
| 20 |
+
8 C8 21.7640 -30.9990 29.8330 C.ar 1 THA 0.0105
|
| 21 |
+
9 C9 20.3600 -30.6200 29.7640 C.ar 1 THA 0.0052
|
| 22 |
+
10 C10 19.9270 -29.8130 28.6510 C.ar 1 THA 0.0665
|
| 23 |
+
11 C11 22.3190 -31.8720 31.0080 C.3 1 THA -0.0081
|
| 24 |
+
12 C12 21.2510 -32.5540 31.9190 C.3 1 THA -0.0400
|
| 25 |
+
13 C13 20.0870 -31.5770 32.2290 C.3 1 THA -0.0439
|
| 26 |
+
14 C14 19.3940 -31.1150 30.9150 C.3 1 THA -0.0210
|
| 27 |
+
15 N15 18.6270 -29.4480 28.5650 N.pl3 1 THA -0.3283
|
| 28 |
+
16 H1 23.7189 -28.4426 25.0573 H 1 THA 0.0621
|
| 29 |
+
17 H2 24.3149 -29.8361 27.0341 H 1 THA 0.0590
|
| 30 |
+
18 H3 19.5906 -28.2600 26.3245 H 1 THA 0.0636
|
| 31 |
+
19 H4 21.3829 -27.6641 24.7038 H 1 THA 0.0585
|
| 32 |
+
20 H5 22.9395 -31.2240 31.6445 H 1 THA 0.0453
|
| 33 |
+
21 H6 22.9444 -32.6648 30.5717 H 1 THA 0.0453
|
| 34 |
+
22 H7 21.7251 -32.8611 32.8629 H 1 THA 0.0292
|
| 35 |
+
23 H8 20.8508 -33.4400 31.4044 H 1 THA 0.0292
|
| 36 |
+
24 H9 20.4843 -30.6973 32.7565 H 1 THA 0.0284
|
| 37 |
+
25 H10 19.3491 -32.0850 32.8673 H 1 THA 0.0284
|
| 38 |
+
26 H11 18.8110 -31.9624 30.5251 H 1 THA 0.0386
|
| 39 |
+
27 H12 18.7148 -30.2867 31.1650 H 1 THA 0.0386
|
| 40 |
+
28 H13 18.3052 -28.8714 27.7745 H 1 THA 0.1779
|
| 41 |
+
29 H14 17.9592 -29.7467 29.2900 H 1 THA 0.1779
|
| 42 |
+
@<TRIPOS>BOND
|
| 43 |
+
1 2 1 ar
|
| 44 |
+
2 1 6 ar
|
| 45 |
+
3 2 3 ar
|
| 46 |
+
4 3 4 ar
|
| 47 |
+
5 3 7 ar
|
| 48 |
+
6 4 5 ar
|
| 49 |
+
7 4 10 ar
|
| 50 |
+
8 5 6 ar
|
| 51 |
+
9 7 8 ar
|
| 52 |
+
10 8 9 ar
|
| 53 |
+
11 8 11 1
|
| 54 |
+
12 9 10 ar
|
| 55 |
+
13 9 14 1
|
| 56 |
+
14 10 15 1
|
| 57 |
+
15 11 12 1
|
| 58 |
+
16 12 13 1
|
| 59 |
+
17 13 14 1
|
| 60 |
+
18 1 16 1
|
| 61 |
+
19 2 17 1
|
| 62 |
+
20 5 18 1
|
| 63 |
+
21 6 19 1
|
| 64 |
+
22 11 20 1
|
| 65 |
+
23 11 21 1
|
| 66 |
+
24 12 22 1
|
| 67 |
+
25 12 23 1
|
| 68 |
+
26 13 24 1
|
| 69 |
+
27 13 25 1
|
| 70 |
+
28 14 26 1
|
| 71 |
+
29 14 27 1
|
| 72 |
+
30 15 28 1
|
| 73 |
+
31 15 29 1
|
| 74 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 75 |
+
1 THA 1
|
| 76 |
+
|
1mx1/1mx1_ligand.sdf
ADDED
|
@@ -0,0 +1,66 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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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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|
|
|
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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 |
+
1mx1_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
29 31 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
22.9510 -28.7130 25.7730 C 0 0 0 0 0
|
| 6 |
+
23.2920 -29.5050 26.8960 C 0 0 0 0 0
|
| 7 |
+
22.2970 -29.8660 27.8410 C 0 0 0 0 0
|
| 8 |
+
20.8940 -29.4120 27.6510 C 0 0 0 0 0
|
| 9 |
+
20.6030 -28.6090 26.4930 C 0 0 0 0 0
|
| 10 |
+
21.6220 -28.2690 25.5710 C 0 0 0 0 0
|
| 11 |
+
22.6380 -30.6140 28.8950 N 0 0 0 0 0
|
| 12 |
+
21.7640 -30.9990 29.8330 C 0 0 0 0 0
|
| 13 |
+
20.3600 -30.6200 29.7640 C 0 0 0 0 0
|
| 14 |
+
19.9270 -29.8130 28.6510 C 0 0 0 0 0
|
| 15 |
+
22.3190 -31.8720 31.0080 C 0 0 0 0 0
|
| 16 |
+
21.2510 -32.5540 31.9190 C 0 0 0 0 0
|
| 17 |
+
20.0870 -31.5770 32.2290 C 0 0 0 0 0
|
| 18 |
+
19.3940 -31.1150 30.9150 C 0 0 0 0 0
|
| 19 |
+
18.6270 -29.4480 28.5650 N 0 0 0 0 0
|
| 20 |
+
23.7232 -28.4411 25.0533 H 0 0 0 0 0
|
| 21 |
+
24.3206 -29.8380 27.0348 H 0 0 0 0 0
|
| 22 |
+
19.5851 -28.2580 26.3236 H 0 0 0 0 0
|
| 23 |
+
21.3815 -27.6608 24.6990 H 0 0 0 0 0
|
| 24 |
+
22.8826 -31.1961 31.6511 H 0 0 0 0 0
|
| 25 |
+
22.8877 -32.6794 30.5467 H 0 0 0 0 0
|
| 26 |
+
21.7238 -32.8463 32.8566 H 0 0 0 0 0
|
| 27 |
+
20.8504 -33.4246 31.3998 H 0 0 0 0 0
|
| 28 |
+
20.4872 -30.7031 32.7430 H 0 0 0 0 0
|
| 29 |
+
19.3543 -32.0880 32.8535 H 0 0 0 0 0
|
| 30 |
+
18.8679 -31.9851 30.5222 H 0 0 0 0 0
|
| 31 |
+
18.7690 -30.2623 31.1801 H 0 0 0 0 0
|
| 32 |
+
18.3083 -28.8770 27.7822 H 0 0 0 0 0
|
| 33 |
+
17.9657 -29.7438 29.2830 H 0 0 0 0 0
|
| 34 |
+
2 1 4 0 0 0
|
| 35 |
+
1 6 4 0 0 0
|
| 36 |
+
2 3 4 0 0 0
|
| 37 |
+
3 4 4 0 0 0
|
| 38 |
+
3 7 4 0 0 0
|
| 39 |
+
4 5 4 0 0 0
|
| 40 |
+
4 10 4 0 0 0
|
| 41 |
+
5 6 4 0 0 0
|
| 42 |
+
7 8 4 0 0 0
|
| 43 |
+
8 9 4 0 0 0
|
| 44 |
+
8 11 1 0 0 0
|
| 45 |
+
9 10 4 0 0 0
|
| 46 |
+
9 14 1 0 0 0
|
| 47 |
+
10 15 1 0 0 0
|
| 48 |
+
11 12 1 0 0 0
|
| 49 |
+
12 13 1 0 0 0
|
| 50 |
+
13 14 1 0 0 0
|
| 51 |
+
1 16 1 0 0 0
|
| 52 |
+
2 17 1 0 0 0
|
| 53 |
+
5 18 1 0 0 0
|
| 54 |
+
6 19 1 0 0 0
|
| 55 |
+
11 20 1 0 0 0
|
| 56 |
+
11 21 1 0 0 0
|
| 57 |
+
12 22 1 0 0 0
|
| 58 |
+
12 23 1 0 0 0
|
| 59 |
+
13 24 1 0 0 0
|
| 60 |
+
13 25 1 0 0 0
|
| 61 |
+
14 26 1 0 0 0
|
| 62 |
+
14 27 1 0 0 0
|
| 63 |
+
15 28 1 0 0 0
|
| 64 |
+
15 29 1 0 0 0
|
| 65 |
+
M END
|
| 66 |
+
$$$$
|
1mx1/1mx1_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1mx1/1mx1_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1o2q/1o2q_ligand.mol2
ADDED
|
@@ -0,0 +1,113 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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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 21:12:49 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1o2q_ligand
|
| 7 |
+
47 50 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 C1 43.9640 -3.0750 25.5290 C.ar 1 991 0.0219
|
| 14 |
+
2 C2 43.8000 -1.6630 25.4310 C.ar 1 991 0.0303
|
| 15 |
+
3 CL2 43.7680 -0.6590 23.9520 Cl 1 991 -0.0801
|
| 16 |
+
4 C3 43.5860 -0.8950 26.5910 C.ar 1 991 -0.0299
|
| 17 |
+
5 C4 43.5190 -1.5400 27.8050 C.ar 1 991 0.0629
|
| 18 |
+
6 C5 43.7030 -2.8790 27.9000 C.ar 1 991 -0.0268
|
| 19 |
+
7 C6 43.9140 -3.6880 26.7890 C.ar 1 991 -0.0694
|
| 20 |
+
8 C7 44.2150 -3.8470 24.3760 C.cat 1 991 0.2289
|
| 21 |
+
9 N1 43.7330 -5.0680 24.2340 N.pl3 1 991 -0.2733
|
| 22 |
+
10 N2 44.9630 -3.2720 23.4650 N.pl3 1 991 -0.2733
|
| 23 |
+
11 N3 43.3540 -1.0440 29.0030 N.pl3 1 991 -0.2764
|
| 24 |
+
12 CN4 43.5970 -3.2060 29.2180 C.2 1 991 -0.0579
|
| 25 |
+
13 C8 43.3790 -2.0170 29.8920 C.2 1 991 0.0575
|
| 26 |
+
14 C1' 43.1930 -1.8760 31.2810 C.ar 1 991 0.0279
|
| 27 |
+
15 C2' 43.0120 -3.0130 32.0980 C.ar 1 991 -0.0705
|
| 28 |
+
16 C3' 42.8350 -2.8620 33.4840 C.ar 1 991 -0.0807
|
| 29 |
+
17 C4' 42.8390 -1.6020 34.0650 C.ar 1 991 -0.0409
|
| 30 |
+
18 C5' 43.0170 -0.4610 33.2800 C.ar 1 991 0.1217
|
| 31 |
+
19 O5' 43.0550 0.8110 33.8230 O.3 1 991 -0.3187
|
| 32 |
+
20 C6' 43.1920 -0.5890 31.8840 C.ar 1 991 0.1296
|
| 33 |
+
21 O6' 43.3530 0.5560 31.1180 O.3 1 991 -0.3336
|
| 34 |
+
22 C1'' 42.5230 2.4500 35.3400 C.3 1 991 -0.0226
|
| 35 |
+
23 C2'' 43.1280 1.0880 35.2210 C.3 1 991 0.0786
|
| 36 |
+
24 C3'' 44.5850 1.1810 35.6840 C.3 1 991 -0.0226
|
| 37 |
+
25 C4'' 44.8640 2.6230 35.9920 C.3 1 991 -0.0503
|
| 38 |
+
26 C5'' 43.5380 3.3190 36.0270 C.3 1 991 -0.0503
|
| 39 |
+
27 H1 43.4763 0.1817 26.5295 H 1 991 0.0545
|
| 40 |
+
28 H2 44.0361 -4.7600 26.8938 H 1 991 0.0531
|
| 41 |
+
29 H3 43.9352 -5.6053 23.3788 H 1 991 0.3180
|
| 42 |
+
30 H4 43.1547 -5.4832 24.9784 H 1 991 0.3180
|
| 43 |
+
31 H5 45.3178 -2.3172 23.6176 H 1 991 0.3180
|
| 44 |
+
32 H6 45.1956 -3.7753 22.5970 H 1 991 0.3180
|
| 45 |
+
33 H7 43.2243 -0.0454 29.2194 H 1 991 0.2230
|
| 46 |
+
34 H8 43.6692 -4.2016 29.6534 H 1 991 0.0294
|
| 47 |
+
35 H9 43.0095 -4.0029 31.6561 H 1 991 0.0500
|
| 48 |
+
36 H10 42.6939 -3.7389 34.1055 H 1 991 0.0500
|
| 49 |
+
37 H11 42.7030 -1.5027 35.1358 H 1 991 0.0512
|
| 50 |
+
38 H12 42.5866 1.1093 31.2126 H 1 991 0.2464
|
| 51 |
+
39 H13 42.2951 2.8513 34.3415 H 1 991 0.0294
|
| 52 |
+
40 H14 41.5996 2.4031 35.9359 H 1 991 0.0294
|
| 53 |
+
41 H15 42.5803 0.3377 35.8102 H 1 991 0.0645
|
| 54 |
+
42 H16 45.2565 0.8296 34.8868 H 1 991 0.0294
|
| 55 |
+
43 H17 44.7335 0.5680 36.5852 H 1 991 0.0294
|
| 56 |
+
44 H18 45.5018 3.0613 35.2103 H 1 991 0.0266
|
| 57 |
+
45 H19 45.3651 2.7125 36.9671 H 1 991 0.0266
|
| 58 |
+
46 H20 43.6124 4.2849 35.5059 H 1 991 0.0266
|
| 59 |
+
47 H21 43.2354 3.4879 37.0710 H 1 991 0.0266
|
| 60 |
+
@<TRIPOS>BOND
|
| 61 |
+
1 1 2 ar
|
| 62 |
+
2 1 7 ar
|
| 63 |
+
3 1 8 1
|
| 64 |
+
4 2 3 1
|
| 65 |
+
5 2 4 ar
|
| 66 |
+
6 4 5 ar
|
| 67 |
+
7 5 6 ar
|
| 68 |
+
8 5 11 1
|
| 69 |
+
9 6 7 ar
|
| 70 |
+
10 6 12 1
|
| 71 |
+
11 8 9 ar
|
| 72 |
+
12 8 10 ar
|
| 73 |
+
13 11 13 1
|
| 74 |
+
14 13 12 2
|
| 75 |
+
15 13 14 1
|
| 76 |
+
16 14 15 ar
|
| 77 |
+
17 14 20 ar
|
| 78 |
+
18 15 16 ar
|
| 79 |
+
19 16 17 ar
|
| 80 |
+
20 17 18 ar
|
| 81 |
+
21 18 19 1
|
| 82 |
+
22 18 20 ar
|
| 83 |
+
23 19 23 1
|
| 84 |
+
24 20 21 1
|
| 85 |
+
25 23 24 1
|
| 86 |
+
26 24 25 1
|
| 87 |
+
27 25 26 1
|
| 88 |
+
28 26 22 1
|
| 89 |
+
29 23 22 1
|
| 90 |
+
30 4 27 1
|
| 91 |
+
31 7 28 1
|
| 92 |
+
32 9 29 1
|
| 93 |
+
33 9 30 1
|
| 94 |
+
34 10 31 1
|
| 95 |
+
35 10 32 1
|
| 96 |
+
36 11 33 1
|
| 97 |
+
37 12 34 1
|
| 98 |
+
38 15 35 1
|
| 99 |
+
39 16 36 1
|
| 100 |
+
40 17 37 1
|
| 101 |
+
41 21 38 1
|
| 102 |
+
42 22 39 1
|
| 103 |
+
43 22 40 1
|
| 104 |
+
44 23 41 1
|
| 105 |
+
45 24 42 1
|
| 106 |
+
46 24 43 1
|
| 107 |
+
47 25 44 1
|
| 108 |
+
48 25 45 1
|
| 109 |
+
49 26 46 1
|
| 110 |
+
50 26 47 1
|
| 111 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 112 |
+
1 991 1
|
| 113 |
+
|
1o2q/1o2q_ligand.sdf
ADDED
|
@@ -0,0 +1,99 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
1o2q_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
45 48 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
43.9640 -3.0750 25.5290 C 0 0 0 0 0
|
| 6 |
+
43.8000 -1.6630 25.4310 C 0 0 0 0 0
|
| 7 |
+
43.7680 -0.6590 23.9520 Cl 0 0 0 0 0
|
| 8 |
+
43.5860 -0.8950 26.5910 C 0 0 0 0 0
|
| 9 |
+
43.5190 -1.5400 27.8050 C 0 0 0 0 0
|
| 10 |
+
43.7030 -2.8790 27.9000 C 0 0 0 0 0
|
| 11 |
+
43.9140 -3.6880 26.7890 C 0 0 0 0 0
|
| 12 |
+
44.2150 -3.8470 24.3760 C 0 0 0 0 0
|
| 13 |
+
43.7330 -5.0680 24.2340 N 0 0 0 0 0
|
| 14 |
+
44.9630 -3.2720 23.4650 N 0 0 0 0 0
|
| 15 |
+
43.3540 -1.0440 29.0030 N 0 0 0 0 0
|
| 16 |
+
43.5970 -3.2060 29.2180 C 0 0 0 0 0
|
| 17 |
+
43.3790 -2.0170 29.8920 C 0 0 0 0 0
|
| 18 |
+
43.1930 -1.8760 31.2810 C 0 0 0 0 0
|
| 19 |
+
43.0120 -3.0130 32.0980 C 0 0 0 0 0
|
| 20 |
+
42.8350 -2.8620 33.4840 C 0 0 0 0 0
|
| 21 |
+
42.8390 -1.6020 34.0650 C 0 0 0 0 0
|
| 22 |
+
43.0170 -0.4610 33.2800 C 0 0 0 0 0
|
| 23 |
+
43.0550 0.8110 33.8230 O 0 0 0 0 0
|
| 24 |
+
43.1920 -0.5890 31.8840 C 0 0 0 0 0
|
| 25 |
+
43.3530 0.5560 31.1180 O 0 0 0 0 0
|
| 26 |
+
42.5230 2.4500 35.3400 C 0 0 0 0 0
|
| 27 |
+
43.1280 1.0880 35.2210 C 0 0 0 0 0
|
| 28 |
+
44.5850 1.1810 35.6840 C 0 0 0 0 0
|
| 29 |
+
44.8640 2.6230 35.9920 C 0 0 0 0 0
|
| 30 |
+
43.5380 3.3190 36.0270 C 0 0 0 0 0
|
| 31 |
+
43.4757 0.1876 26.5292 H 0 0 0 0 0
|
| 32 |
+
44.0368 -4.7659 26.8944 H 0 0 0 0 0
|
| 33 |
+
43.9386 -5.6025 23.3899 H 0 0 0 0 0
|
| 34 |
+
43.1550 -5.4767 24.9684 H 0 0 0 0 0
|
| 35 |
+
45.1934 -3.7704 22.6054 H 0 0 0 0 0
|
| 36 |
+
43.6692 -4.2025 29.6538 H 0 0 0 0 0
|
| 37 |
+
43.0095 -4.0083 31.6537 H 0 0 0 0 0
|
| 38 |
+
42.6931 -3.7437 34.1089 H 0 0 0 0 0
|
| 39 |
+
42.7022 -1.5021 35.1418 H 0 0 0 0 0
|
| 40 |
+
43.3264 1.3276 31.6885 H 0 0 0 0 0
|
| 41 |
+
42.2732 2.8497 34.3572 H 0 0 0 0 0
|
| 42 |
+
41.5954 2.4128 35.9112 H 0 0 0 0 0
|
| 43 |
+
42.6365 0.3167 35.8139 H 0 0 0 0 0
|
| 44 |
+
45.2577 0.8182 34.9069 H 0 0 0 0 0
|
| 45 |
+
44.7465 0.5626 36.5669 H 0 0 0 0 0
|
| 46 |
+
45.5143 3.0632 35.2361 H 0 0 0 0 0
|
| 47 |
+
45.3812 2.7237 36.9462 H 0 0 0 0 0
|
| 48 |
+
43.6095 4.2801 35.5178 H 0 0 0 0 0
|
| 49 |
+
43.2380 3.4948 37.0601 H 0 0 0 0 0
|
| 50 |
+
1 2 4 0 0 0
|
| 51 |
+
1 7 4 0 0 0
|
| 52 |
+
1 8 1 0 0 0
|
| 53 |
+
2 3 1 0 0 0
|
| 54 |
+
2 4 4 0 0 0
|
| 55 |
+
4 5 4 0 0 0
|
| 56 |
+
5 6 4 0 0 0
|
| 57 |
+
5 11 4 0 0 0
|
| 58 |
+
6 7 4 0 0 0
|
| 59 |
+
6 12 4 0 0 0
|
| 60 |
+
8 9 1 0 0 0
|
| 61 |
+
8 10 2 0 0 0
|
| 62 |
+
11 13 4 0 0 0
|
| 63 |
+
13 12 4 0 0 0
|
| 64 |
+
13 14 1 0 0 0
|
| 65 |
+
14 15 4 0 0 0
|
| 66 |
+
14 20 4 0 0 0
|
| 67 |
+
15 16 4 0 0 0
|
| 68 |
+
16 17 4 0 0 0
|
| 69 |
+
17 18 4 0 0 0
|
| 70 |
+
18 19 1 0 0 0
|
| 71 |
+
18 20 4 0 0 0
|
| 72 |
+
19 23 1 0 0 0
|
| 73 |
+
20 21 1 0 0 0
|
| 74 |
+
23 24 1 0 0 0
|
| 75 |
+
24 25 1 0 0 0
|
| 76 |
+
25 26 1 0 0 0
|
| 77 |
+
26 22 1 0 0 0
|
| 78 |
+
23 22 1 0 0 0
|
| 79 |
+
4 27 1 0 0 0
|
| 80 |
+
7 28 1 0 0 0
|
| 81 |
+
9 29 1 0 0 0
|
| 82 |
+
9 30 1 0 0 0
|
| 83 |
+
10 31 1 0 0 0
|
| 84 |
+
12 32 1 0 0 0
|
| 85 |
+
15 33 1 0 0 0
|
| 86 |
+
16 34 1 0 0 0
|
| 87 |
+
17 35 1 0 0 0
|
| 88 |
+
21 36 1 0 0 0
|
| 89 |
+
22 37 1 0 0 0
|
| 90 |
+
22 38 1 0 0 0
|
| 91 |
+
23 39 1 0 0 0
|
| 92 |
+
24 40 1 0 0 0
|
| 93 |
+
24 41 1 0 0 0
|
| 94 |
+
25 42 1 0 0 0
|
| 95 |
+
25 43 1 0 0 0
|
| 96 |
+
26 44 1 0 0 0
|
| 97 |
+
26 45 1 0 0 0
|
| 98 |
+
M END
|
| 99 |
+
$$$$
|
1o2q/1o2q_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1o2q/1o2q_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1pq3/1pq3_ligand.mol2
ADDED
|
@@ -0,0 +1,67 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:50 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1pq3_ligand
|
| 7 |
+
26 25 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 OXT 67.5410 54.4530 -7.9130 O.co2 1 S2C -0.5642
|
| 14 |
+
2 N 69.9570 56.7220 -7.0040 N.4 1 S2C 0.2333
|
| 15 |
+
3 CA 69.3600 55.4110 -6.7190 C.3 1 S2C 0.0375
|
| 16 |
+
4 C 67.8640 55.4270 -7.0490 C.2 1 S2C 0.0852
|
| 17 |
+
5 O 67.0580 56.1990 -6.5860 O.co2 1 S2C -0.5642
|
| 18 |
+
6 CB 69.6200 55.1600 -5.2610 C.3 1 S2C 0.0487
|
| 19 |
+
7 SG 69.8800 53.4270 -4.9500 S.3 1 S2C -0.1518
|
| 20 |
+
8 CD 69.6590 53.5510 -3.1860 C.3 1 S2C 0.0139
|
| 21 |
+
9 CE 69.8640 52.1930 -2.5440 C.3 1 S2C 0.0857
|
| 22 |
+
10 B 70.5950 52.2460 -1.1890 B 1 S2C 1.0137
|
| 23 |
+
11 O1 71.4540 53.4070 -1.0910 O.3 1 S2C -0.3003
|
| 24 |
+
12 O2 69.6810 52.2770 -0.0610 O.3 1 S2C -0.3003
|
| 25 |
+
13 O3 71.4190 51.0770 -1.0380 O.3 1 S2C -0.3003
|
| 26 |
+
14 H1 70.9402 56.6986 -6.7830 H 1 S2C 0.2010
|
| 27 |
+
15 H2 69.5034 57.4267 -6.4439 H 1 S2C 0.2010
|
| 28 |
+
16 H3 69.8372 56.9406 -7.9807 H 1 S2C 0.2010
|
| 29 |
+
17 H4 69.8484 54.6322 -7.3231 H 1 S2C 0.1033
|
| 30 |
+
18 H5 68.7543 55.5046 -4.6764 H 1 S2C 0.0451
|
| 31 |
+
19 H6 70.5160 55.7192 -4.9537 H 1 S2C 0.0451
|
| 32 |
+
20 H7 68.6407 53.9066 -2.9700 H 1 S2C 0.0392
|
| 33 |
+
21 H8 70.3907 54.2626 -2.7758 H 1 S2C 0.0392
|
| 34 |
+
22 H9 70.4549 51.5705 -3.2319 H 1 S2C 0.0511
|
| 35 |
+
23 H10 68.8778 51.7317 -2.3874 H 1 S2C 0.0511
|
| 36 |
+
24 H11 70.9320 54.1948 -1.1878 H 1 S2C 0.2287
|
| 37 |
+
25 H12 69.1652 53.0741 -0.0946 H 1 S2C 0.2287
|
| 38 |
+
26 H13 71.8477 51.1004 -0.1905 H 1 S2C 0.2287
|
| 39 |
+
@<TRIPOS>BOND
|
| 40 |
+
1 4 1 ar
|
| 41 |
+
2 3 2 1
|
| 42 |
+
3 3 4 1
|
| 43 |
+
4 3 6 1
|
| 44 |
+
5 4 5 ar
|
| 45 |
+
6 6 7 1
|
| 46 |
+
7 7 8 1
|
| 47 |
+
8 8 9 1
|
| 48 |
+
9 9 10 1
|
| 49 |
+
10 10 11 1
|
| 50 |
+
11 10 13 1
|
| 51 |
+
12 10 12 1
|
| 52 |
+
13 2 14 1
|
| 53 |
+
14 2 15 1
|
| 54 |
+
15 2 16 1
|
| 55 |
+
16 3 17 1
|
| 56 |
+
17 6 18 1
|
| 57 |
+
18 6 19 1
|
| 58 |
+
19 8 20 1
|
| 59 |
+
20 8 21 1
|
| 60 |
+
21 9 22 1
|
| 61 |
+
22 9 23 1
|
| 62 |
+
23 11 24 1
|
| 63 |
+
24 12 25 1
|
| 64 |
+
25 13 26 1
|
| 65 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 66 |
+
1 S2C 1
|
| 67 |
+
|
1pq3/1pq3_ligand.sdf
ADDED
|
@@ -0,0 +1,59 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
1pq3_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
27 26 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
67.5410 54.4530 -7.9130 O 0 0 0 0 0
|
| 6 |
+
69.9570 56.7220 -7.0040 N 0 3 0 0 0
|
| 7 |
+
69.3600 55.4110 -6.7190 C 0 0 0 0 0
|
| 8 |
+
67.8640 55.4270 -7.0490 C 0 0 0 0 0
|
| 9 |
+
67.0580 56.1990 -6.5860 O 0 0 0 0 0
|
| 10 |
+
69.6200 55.1600 -5.2610 C 0 0 0 0 0
|
| 11 |
+
69.8800 53.4270 -4.9500 S 0 0 0 0 0
|
| 12 |
+
69.6590 53.5510 -3.1860 C 0 0 0 0 0
|
| 13 |
+
69.8640 52.1930 -2.5440 C 0 0 0 0 0
|
| 14 |
+
70.5950 52.2460 -1.1890 B 0 0 0 0 0
|
| 15 |
+
71.4540 53.4070 -1.0910 O 0 0 0 0 0
|
| 16 |
+
69.6810 52.2770 -0.0610 O 0 0 0 0 0
|
| 17 |
+
71.4190 51.0770 -1.0380 O 0 0 0 0 0
|
| 18 |
+
68.3311 53.9618 -8.1497 H 0 0 0 0 0
|
| 19 |
+
69.8135 56.9531 -7.9870 H 0 0 0 0 0
|
| 20 |
+
69.5142 57.4304 -6.4188 H 0 0 0 0 0
|
| 21 |
+
70.9566 56.6899 -6.8035 H 0 0 0 0 0
|
| 22 |
+
69.7895 54.6143 -7.3263 H 0 0 0 0 0
|
| 23 |
+
68.7539 55.4923 -4.6886 H 0 0 0 0 0
|
| 24 |
+
70.5155 55.7069 -4.9658 H 0 0 0 0 0
|
| 25 |
+
68.6485 53.9003 -2.9738 H 0 0 0 0 0
|
| 26 |
+
70.3869 54.2539 -2.7809 H 0 0 0 0 0
|
| 27 |
+
70.4815 51.6041 -3.2222 H 0 0 0 0 0
|
| 28 |
+
68.8767 51.7681 -2.3629 H 0 0 0 0 0
|
| 29 |
+
71.8923 53.4082 -0.2369 H 0 0 0 0 0
|
| 30 |
+
70.1839 52.3095 0.7561 H 0 0 0 0 0
|
| 31 |
+
71.8727 51.1137 -0.1928 H 0 0 0 0 0
|
| 32 |
+
4 1 1 0 0 0
|
| 33 |
+
3 2 1 0 0 0
|
| 34 |
+
3 4 1 0 0 0
|
| 35 |
+
3 6 1 0 0 0
|
| 36 |
+
4 5 2 0 0 0
|
| 37 |
+
6 7 1 0 0 0
|
| 38 |
+
7 8 1 0 0 0
|
| 39 |
+
8 9 1 0 0 0
|
| 40 |
+
9 10 1 0 0 0
|
| 41 |
+
10 11 1 0 0 0
|
| 42 |
+
10 13 1 0 0 0
|
| 43 |
+
10 12 1 0 0 0
|
| 44 |
+
1 14 1 0 0 0
|
| 45 |
+
2 15 1 0 0 0
|
| 46 |
+
2 16 1 0 0 0
|
| 47 |
+
2 17 1 0 0 0
|
| 48 |
+
3 18 1 0 0 0
|
| 49 |
+
6 19 1 0 0 0
|
| 50 |
+
6 20 1 0 0 0
|
| 51 |
+
8 21 1 0 0 0
|
| 52 |
+
8 22 1 0 0 0
|
| 53 |
+
9 23 1 0 0 0
|
| 54 |
+
9 24 1 0 0 0
|
| 55 |
+
11 25 1 0 0 0
|
| 56 |
+
12 26 1 0 0 0
|
| 57 |
+
13 27 1 0 0 0
|
| 58 |
+
M END
|
| 59 |
+
$$$$
|
1pq3/1pq3_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1pq3/1pq3_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1uod/1uod_ligand.mol2
ADDED
|
@@ -0,0 +1,45 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:51 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1uod_ligand
|
| 7 |
+
15 14 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 O1 63.3140 26.8960 59.2680 O.2 1 G3H -0.3721
|
| 14 |
+
2 C1 63.5620 27.8520 60.3120 C.2 1 G3H 0.1303
|
| 15 |
+
3 C2 63.8350 29.2020 59.6990 C.3 1 G3H 0.1530
|
| 16 |
+
4 O2 65.0250 29.0700 58.9500 O.3 1 G3H -0.3700
|
| 17 |
+
5 C3 62.7380 29.5320 58.6500 C.3 1 G3H 0.1200
|
| 18 |
+
6 O1P 61.4540 29.7040 59.2660 O.3 1 G3H -0.2710
|
| 19 |
+
7 O2P 58.9590 29.8570 58.8680 O.co2 1 G3H -0.5537
|
| 20 |
+
8 O3P 60.2880 31.8960 59.5290 O.co2 1 G3H -0.5537
|
| 21 |
+
9 O4P 60.5870 30.8220 57.1950 O.co2 1 G3H -0.5537
|
| 22 |
+
10 P 60.2420 30.6350 58.6600 P.3 1 G3H 0.2010
|
| 23 |
+
11 H1 63.5540 27.6351 61.3792 H 1 G3H 0.1377
|
| 24 |
+
12 H2 63.9098 29.9841 60.4689 H 1 G3H 0.0854
|
| 25 |
+
13 H3 65.7335 28.8092 59.5266 H 1 G3H 0.2136
|
| 26 |
+
14 H4 62.6783 28.7076 57.9243 H 1 G3H 0.0665
|
| 27 |
+
15 H5 63.0109 30.4610 58.1280 H 1 G3H 0.0665
|
| 28 |
+
@<TRIPOS>BOND
|
| 29 |
+
1 1 2 2
|
| 30 |
+
2 2 3 1
|
| 31 |
+
3 3 4 1
|
| 32 |
+
4 3 5 1
|
| 33 |
+
5 5 6 1
|
| 34 |
+
6 6 10 1
|
| 35 |
+
7 10 7 ar
|
| 36 |
+
8 10 8 ar
|
| 37 |
+
9 10 9 ar
|
| 38 |
+
10 2 11 1
|
| 39 |
+
11 3 12 1
|
| 40 |
+
12 4 13 1
|
| 41 |
+
13 5 14 1
|
| 42 |
+
14 5 15 1
|
| 43 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 44 |
+
1 G3H 1
|
| 45 |
+
|
1uod/1uod_ligand.sdf
ADDED
|
@@ -0,0 +1,39 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
1uod_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
17 16 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
63.3140 26.8960 59.2680 O 0 0 0 0 0
|
| 6 |
+
63.5620 27.8520 60.3120 C 0 0 0 0 0
|
| 7 |
+
63.8350 29.2020 59.6990 C 0 0 0 0 0
|
| 8 |
+
65.0250 29.0700 58.9500 O 0 0 0 0 0
|
| 9 |
+
62.7380 29.5320 58.6500 C 0 0 0 0 0
|
| 10 |
+
61.4540 29.7040 59.2660 O 0 0 0 0 0
|
| 11 |
+
58.9590 29.8570 58.8680 O 0 0 0 0 0
|
| 12 |
+
60.2880 31.8960 59.5290 O 0 0 0 0 0
|
| 13 |
+
60.5870 30.8220 57.1950 O 0 0 0 0 0
|
| 14 |
+
60.2420 30.6350 58.6600 P 0 0 0 0 0
|
| 15 |
+
63.5540 27.6349 61.3801 H 0 0 0 0 0
|
| 16 |
+
63.8787 29.9610 60.4801 H 0 0 0 0 0
|
| 17 |
+
65.7527 28.8636 59.5412 H 0 0 0 0 0
|
| 18 |
+
62.6740 28.7026 57.9457 H 0 0 0 0 0
|
| 19 |
+
63.0078 30.4623 58.1501 H 0 0 0 0 0
|
| 20 |
+
61.1123 32.3620 59.3713 H 0 0 0 0 0
|
| 21 |
+
61.4050 31.3190 57.1210 H 0 0 0 0 0
|
| 22 |
+
1 2 2 0 0 0
|
| 23 |
+
2 3 1 0 0 0
|
| 24 |
+
3 4 1 0 0 0
|
| 25 |
+
3 5 1 0 0 0
|
| 26 |
+
5 6 1 0 0 0
|
| 27 |
+
6 10 1 0 0 0
|
| 28 |
+
10 7 2 0 0 0
|
| 29 |
+
10 8 1 0 0 0
|
| 30 |
+
10 9 1 0 0 0
|
| 31 |
+
2 11 1 0 0 0
|
| 32 |
+
3 12 1 0 0 0
|
| 33 |
+
4 13 1 0 0 0
|
| 34 |
+
5 14 1 0 0 0
|
| 35 |
+
5 15 1 0 0 0
|
| 36 |
+
8 16 1 0 0 0
|
| 37 |
+
9 17 1 0 0 0
|
| 38 |
+
M END
|
| 39 |
+
$$$$
|
1uod/1uod_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1uod/1uod_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1xgi/1xgi_ligand.mol2
ADDED
|
@@ -0,0 +1,73 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:52 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1xgi_ligand
|
| 7 |
+
28 29 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 N1 79.3860 4.2620 31.1130 N.am 1 NST -0.0150
|
| 14 |
+
2 C2 80.6400 4.5900 31.6620 C.ar 1 NST 0.3436
|
| 15 |
+
3 C3 80.8560 4.5430 33.0920 C.ar 1 NST 0.1336
|
| 16 |
+
4 C4 81.7000 4.9560 30.7720 C.ar 1 NST 0.1638
|
| 17 |
+
5 C5 82.1570 4.8730 33.6220 C.ar 1 NST 0.0644
|
| 18 |
+
6 C6 83.0010 5.2820 31.2920 C.ar 1 NST 0.2026
|
| 19 |
+
7 C7 83.2260 5.2380 32.7230 C.ar 1 NST 0.0791
|
| 20 |
+
8 N2 84.0180 5.6230 30.4340 N.2 1 NST -0.1841
|
| 21 |
+
9 S13 78.2550 5.4970 30.6710 S.o2 1 NST 0.1736
|
| 22 |
+
10 C15 78.6570 6.3530 29.0760 C.2 1 NST 0.1450
|
| 23 |
+
11 O16 76.9680 4.8510 30.5130 O.2 1 NST -0.1167
|
| 24 |
+
12 O17 78.1730 6.4570 31.7230 O.2 1 NST -0.1167
|
| 25 |
+
13 C18 78.8410 5.7610 27.8110 C.2 1 NST 0.0908
|
| 26 |
+
14 C19 78.8350 7.7460 28.9260 C.2 1 NST -0.0413
|
| 27 |
+
15 S20 79.1370 6.8230 26.8680 S.3 1 NST -0.0300
|
| 28 |
+
16 C21 78.7460 4.2950 27.4830 C.2 1 NST 0.0699
|
| 29 |
+
17 C22 79.1300 8.0340 27.5850 C.2 1 NST -0.0008
|
| 30 |
+
18 O23 78.4750 3.3870 28.4250 O.co2 1 NST -0.5629
|
| 31 |
+
19 O24 78.9280 3.9280 26.3350 O.co2 1 NST -0.5629
|
| 32 |
+
20 O1 83.8260 5.6600 29.2240 O.2 1 NST -0.4825
|
| 33 |
+
21 O2 85.1260 5.8890 30.8690 O.2 1 NST -0.4825
|
| 34 |
+
22 H1 79.1445 3.3013 30.9761 H 1 NST 0.4522
|
| 35 |
+
23 H2 80.0485 4.2627 33.7586 H 1 NST 0.1431
|
| 36 |
+
24 H3 81.5217 4.9875 29.7032 H 1 NST 0.1483
|
| 37 |
+
25 H4 82.3310 4.8469 34.6916 H 1 NST 0.1000
|
| 38 |
+
26 H5 84.2044 5.4810 33.1214 H 1 NST 0.1644
|
| 39 |
+
27 H6 78.7557 8.4810 29.7256 H 1 NST 0.0444
|
| 40 |
+
28 H7 79.3205 9.0230 27.1708 H 1 NST 0.0765
|
| 41 |
+
@<TRIPOS>BOND
|
| 42 |
+
1 1 2 1
|
| 43 |
+
2 1 9 am
|
| 44 |
+
3 2 3 ar
|
| 45 |
+
4 2 4 ar
|
| 46 |
+
5 3 5 ar
|
| 47 |
+
6 4 6 ar
|
| 48 |
+
7 5 7 ar
|
| 49 |
+
8 6 7 ar
|
| 50 |
+
9 6 8 1
|
| 51 |
+
10 8 20 2
|
| 52 |
+
11 8 21 2
|
| 53 |
+
12 9 10 1
|
| 54 |
+
13 9 11 2
|
| 55 |
+
14 9 12 2
|
| 56 |
+
15 10 13 2
|
| 57 |
+
16 10 14 1
|
| 58 |
+
17 13 15 1
|
| 59 |
+
18 13 16 1
|
| 60 |
+
19 14 17 2
|
| 61 |
+
20 15 17 1
|
| 62 |
+
21 16 18 ar
|
| 63 |
+
22 16 19 ar
|
| 64 |
+
23 1 22 1
|
| 65 |
+
24 3 23 1
|
| 66 |
+
25 4 24 1
|
| 67 |
+
26 5 25 1
|
| 68 |
+
27 7 26 1
|
| 69 |
+
28 14 27 1
|
| 70 |
+
29 17 28 1
|
| 71 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 72 |
+
1 NST 1
|
| 73 |
+
|
1xgi/1xgi_ligand.sdf
ADDED
|
@@ -0,0 +1,65 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
1xgi_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
29 30 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
79.3860 4.2620 31.1130 N 0 0 0 0 0
|
| 6 |
+
80.6400 4.5900 31.6620 C 0 0 0 0 0
|
| 7 |
+
80.8560 4.5430 33.0920 C 0 0 0 0 0
|
| 8 |
+
81.7000 4.9560 30.7720 C 0 0 0 0 0
|
| 9 |
+
82.1570 4.8730 33.6220 C 0 0 0 0 0
|
| 10 |
+
83.0010 5.2820 31.2920 C 0 0 0 0 0
|
| 11 |
+
83.2260 5.2380 32.7230 C 0 0 0 0 0
|
| 12 |
+
84.0180 5.6230 30.4340 N 0 0 0 0 0
|
| 13 |
+
78.2550 5.4970 30.6710 S 0 0 0 0 0
|
| 14 |
+
78.6570 6.3530 29.0760 C 0 0 0 0 0
|
| 15 |
+
76.9680 4.8510 30.5130 O 0 0 0 0 0
|
| 16 |
+
78.1730 6.4570 31.7230 O 0 0 0 0 0
|
| 17 |
+
78.8410 5.7610 27.8110 C 0 0 0 0 0
|
| 18 |
+
78.8350 7.7460 28.9260 C 0 0 0 0 0
|
| 19 |
+
79.1370 6.8230 26.8680 S 0 0 0 0 0
|
| 20 |
+
78.7460 4.2950 27.4830 C 0 0 0 0 0
|
| 21 |
+
79.1300 8.0340 27.5850 C 0 0 0 0 0
|
| 22 |
+
78.4750 3.3870 28.4250 O 0 0 0 0 0
|
| 23 |
+
78.9280 3.9280 26.3350 O 0 0 0 0 0
|
| 24 |
+
83.8260 5.6600 29.2240 O 0 0 0 0 0
|
| 25 |
+
85.1260 5.8890 30.8690 O 0 0 0 0 0
|
| 26 |
+
79.1397 3.2821 30.9734 H 0 0 0 0 0
|
| 27 |
+
80.0440 4.2611 33.7623 H 0 0 0 0 0
|
| 28 |
+
81.5207 4.9877 29.6973 H 0 0 0 0 0
|
| 29 |
+
82.3320 4.8468 34.6975 H 0 0 0 0 0
|
| 30 |
+
84.2098 5.4824 33.1236 H 0 0 0 0 0
|
| 31 |
+
78.7557 8.4817 29.7263 H 0 0 0 0 0
|
| 32 |
+
79.3207 9.0239 27.1704 H 0 0 0 0 0
|
| 33 |
+
78.3584 3.8286 29.2694 H 0 0 0 0 0
|
| 34 |
+
1 2 1 0 0 0
|
| 35 |
+
1 9 1 0 0 0
|
| 36 |
+
2 3 4 0 0 0
|
| 37 |
+
2 4 4 0 0 0
|
| 38 |
+
3 5 4 0 0 0
|
| 39 |
+
4 6 4 0 0 0
|
| 40 |
+
5 7 4 0 0 0
|
| 41 |
+
6 7 4 0 0 0
|
| 42 |
+
6 8 1 0 0 0
|
| 43 |
+
8 20 2 0 0 0
|
| 44 |
+
8 21 2 0 0 0
|
| 45 |
+
9 10 1 0 0 0
|
| 46 |
+
9 11 2 0 0 0
|
| 47 |
+
9 12 2 0 0 0
|
| 48 |
+
10 13 4 0 0 0
|
| 49 |
+
10 14 4 0 0 0
|
| 50 |
+
13 15 4 0 0 0
|
| 51 |
+
13 16 1 0 0 0
|
| 52 |
+
14 17 4 0 0 0
|
| 53 |
+
15 17 4 0 0 0
|
| 54 |
+
16 18 1 0 0 0
|
| 55 |
+
16 19 2 0 0 0
|
| 56 |
+
1 22 1 0 0 0
|
| 57 |
+
3 23 1 0 0 0
|
| 58 |
+
4 24 1 0 0 0
|
| 59 |
+
5 25 1 0 0 0
|
| 60 |
+
7 26 1 0 0 0
|
| 61 |
+
14 27 1 0 0 0
|
| 62 |
+
17 28 1 0 0 0
|
| 63 |
+
18 29 1 0 0 0
|
| 64 |
+
M END
|
| 65 |
+
$$$$
|
1xgi/1xgi_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1xgi/1xgi_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
2cf8/2cf8_ligand.mol2
ADDED
|
@@ -0,0 +1,150 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:54 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
2cf8_ligand
|
| 7 |
+
65 69 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 N1 11.2130 -9.7810 24.4970 N.pl3 1 ESH -0.2729
|
| 14 |
+
2 C3 11.4690 -10.9100 23.8580 C.cat 1 ESH 0.2318
|
| 15 |
+
3 N2 10.6980 -11.9810 24.1280 N.pl3 1 ESH -0.2729
|
| 16 |
+
4 C4 12.5830 -11.0070 22.8770 C.ar 1 ESH 0.0188
|
| 17 |
+
5 C9 13.4160 -9.9420 22.5970 C.ar 1 ESH -0.0632
|
| 18 |
+
6 C8 14.4290 -10.0250 21.6580 C.ar 1 ESH -0.0549
|
| 19 |
+
7 C7 14.6840 -11.2280 20.9870 C.ar 1 ESH 0.0071
|
| 20 |
+
8 C6 13.8310 -12.3010 21.2550 C.ar 1 ESH -0.0549
|
| 21 |
+
9 C5 12.8080 -12.2040 22.1780 C.ar 1 ESH -0.0632
|
| 22 |
+
10 C10 15.7930 -11.3010 19.9910 C.3 1 ESH 0.0334
|
| 23 |
+
11 N11 15.6460 -12.3720 18.9700 N.4 1 ESH 0.2536
|
| 24 |
+
12 C12 14.6030 -12.0510 17.9510 C.3 1 ESH -0.0296
|
| 25 |
+
13 C13 15.3280 -11.7040 16.6590 C.3 1 ESH -0.0074
|
| 26 |
+
14 C14 16.8160 -11.6110 16.9890 C.3 1 ESH -0.0043
|
| 27 |
+
15 C15 16.9400 -12.4380 18.2670 C.3 1 ESH -0.0111
|
| 28 |
+
16 C16 17.9750 -12.0190 19.3000 C.3 1 ESH 0.0523
|
| 29 |
+
17 C17 18.9400 -13.1390 19.7350 C.3 1 ESH 0.0601
|
| 30 |
+
18 N19 18.5180 -13.4530 21.0880 N.am 1 ESH -0.2574
|
| 31 |
+
19 C20 17.3940 -12.6890 21.5140 C.2 1 ESH 0.1917
|
| 32 |
+
20 O21 16.8000 -12.9240 22.5220 O.2 1 ESH -0.3960
|
| 33 |
+
21 C22 17.2010 -11.5700 20.5300 C.3 1 ESH 0.1113
|
| 34 |
+
22 C23 18.7170 -14.8000 21.6700 C.3 1 ESH 0.0679
|
| 35 |
+
23 C24 19.7090 -14.5870 22.8080 C.ar 1 ESH -0.0205
|
| 36 |
+
24 C32 19.2720 -14.2150 24.0600 C.ar 1 ESH -0.0578
|
| 37 |
+
25 C31 20.1440 -13.9810 25.1150 C.ar 1 ESH -0.0545
|
| 38 |
+
26 C30 21.5010 -14.1390 24.8870 C.ar 1 ESH 0.0330
|
| 39 |
+
27 C26 21.9750 -14.5130 23.6410 C.ar 1 ESH -0.0545
|
| 40 |
+
28 C25 21.0810 -14.7340 22.5960 C.ar 1 ESH -0.0578
|
| 41 |
+
29 C18 20.4070 -12.6960 19.7520 C.3 1 ESH -0.0226
|
| 42 |
+
30 C41 20.6950 -11.5250 20.6910 C.3 1 ESH -0.0605
|
| 43 |
+
31 C42 20.8590 -12.4130 18.3410 C.3 1 ESH -0.0605
|
| 44 |
+
32 CL30 22.6480 -13.8830 26.2230 Cl 1 ESH -0.0771
|
| 45 |
+
33 H1 11.7844 -8.9440 24.3129 H 1 ESH 0.3180
|
| 46 |
+
34 H2 10.4422 -9.7385 25.1789 H 1 ESH 0.3180
|
| 47 |
+
35 H3 10.8718 -12.8751 23.6470 H 1 ESH 0.3180
|
| 48 |
+
36 H4 9.9347 -11.9059 24.8155 H 1 ESH 0.3180
|
| 49 |
+
37 H5 13.2716 -9.0096 23.1307 H 1 ESH 0.0599
|
| 50 |
+
38 H6 15.0312 -9.1505 21.4395 H 1 ESH 0.0559
|
| 51 |
+
39 H7 13.9757 -13.2351 20.7243 H 1 ESH 0.0559
|
| 52 |
+
40 H8 12.1717 -13.0615 22.3649 H 1 ESH 0.0599
|
| 53 |
+
41 H9 15.8008 -10.3264 19.4810 H 1 ESH 0.1046
|
| 54 |
+
42 H10 15.4291 -13.2492 19.4166 H 1 ESH 0.2056
|
| 55 |
+
43 H11 13.9996 -11.1946 18.2862 H 1 ESH 0.0815
|
| 56 |
+
44 H12 13.9490 -12.9214 17.7940 H 1 ESH 0.0815
|
| 57 |
+
45 H13 14.9668 -10.7402 16.2710 H 1 ESH 0.0319
|
| 58 |
+
46 H14 15.1567 -12.4891 15.9078 H 1 ESH 0.0319
|
| 59 |
+
47 H15 17.1173 -10.5675 17.1632 H 1 ESH 0.0322
|
| 60 |
+
48 H16 17.4272 -12.0392 16.1808 H 1 ESH 0.0322
|
| 61 |
+
49 H17 17.1576 -13.4746 17.9701 H 1 ESH 0.0857
|
| 62 |
+
50 H18 18.5651 -11.1840 18.8945 H 1 ESH 0.0409
|
| 63 |
+
51 H19 18.8333 -14.0122 19.0746 H 1 ESH 0.0569
|
| 64 |
+
52 H20 17.6061 -10.6416 20.9590 H 1 ESH 0.0623
|
| 65 |
+
53 H21 19.1301 -15.4898 20.9193 H 1 ESH 0.0687
|
| 66 |
+
54 H22 17.7672 -15.2012 22.0533 H 1 ESH 0.0687
|
| 67 |
+
55 H23 18.2072 -14.1006 24.2282 H 1 ESH 0.0558
|
| 68 |
+
56 H24 19.7733 -13.6832 26.0891 H 1 ESH 0.0606
|
| 69 |
+
57 H25 23.0400 -14.6336 23.4790 H 1 ESH 0.0606
|
| 70 |
+
58 H26 21.4506 -15.0202 21.6180 H 1 ESH 0.0558
|
| 71 |
+
59 H27 20.9967 -13.5472 20.1232 H 1 ESH 0.0318
|
| 72 |
+
60 H28 21.7643 -11.2714 20.6436 H 1 ESH 0.0233
|
| 73 |
+
61 H29 20.4304 -11.8071 21.7208 H 1 ESH 0.0233
|
| 74 |
+
62 H30 20.0976 -10.6537 20.3845 H 1 ESH 0.0233
|
| 75 |
+
63 H31 20.6326 -13.2798 17.7027 H 1 ESH 0.0233
|
| 76 |
+
64 H32 21.9429 -12.2255 18.3338 H 1 ESH 0.0233
|
| 77 |
+
65 H33 20.3311 -11.5274 17.9575 H 1 ESH 0.0233
|
| 78 |
+
@<TRIPOS>BOND
|
| 79 |
+
1 1 2 ar
|
| 80 |
+
2 2 3 ar
|
| 81 |
+
3 2 4 1
|
| 82 |
+
4 4 5 ar
|
| 83 |
+
5 4 9 ar
|
| 84 |
+
6 5 6 ar
|
| 85 |
+
7 6 7 ar
|
| 86 |
+
8 7 8 ar
|
| 87 |
+
9 7 10 1
|
| 88 |
+
10 8 9 ar
|
| 89 |
+
11 10 11 1
|
| 90 |
+
12 10 21 1
|
| 91 |
+
13 11 12 1
|
| 92 |
+
14 11 15 1
|
| 93 |
+
15 12 13 1
|
| 94 |
+
16 13 14 1
|
| 95 |
+
17 14 15 1
|
| 96 |
+
18 15 16 1
|
| 97 |
+
19 16 17 1
|
| 98 |
+
20 16 21 1
|
| 99 |
+
21 17 18 1
|
| 100 |
+
22 17 29 1
|
| 101 |
+
23 18 19 am
|
| 102 |
+
24 18 22 1
|
| 103 |
+
25 19 20 2
|
| 104 |
+
26 19 21 1
|
| 105 |
+
27 22 23 1
|
| 106 |
+
28 23 24 ar
|
| 107 |
+
29 23 28 ar
|
| 108 |
+
30 24 25 ar
|
| 109 |
+
31 25 26 ar
|
| 110 |
+
32 26 27 ar
|
| 111 |
+
33 26 32 1
|
| 112 |
+
34 27 28 ar
|
| 113 |
+
35 29 30 1
|
| 114 |
+
36 29 31 1
|
| 115 |
+
37 1 33 1
|
| 116 |
+
38 1 34 1
|
| 117 |
+
39 3 35 1
|
| 118 |
+
40 3 36 1
|
| 119 |
+
41 5 37 1
|
| 120 |
+
42 6 38 1
|
| 121 |
+
43 8 39 1
|
| 122 |
+
44 9 40 1
|
| 123 |
+
45 10 41 1
|
| 124 |
+
46 11 42 1
|
| 125 |
+
47 12 43 1
|
| 126 |
+
48 12 44 1
|
| 127 |
+
49 13 45 1
|
| 128 |
+
50 13 46 1
|
| 129 |
+
51 14 47 1
|
| 130 |
+
52 14 48 1
|
| 131 |
+
53 15 49 1
|
| 132 |
+
54 16 50 1
|
| 133 |
+
55 17 51 1
|
| 134 |
+
56 21 52 1
|
| 135 |
+
57 22 53 1
|
| 136 |
+
58 22 54 1
|
| 137 |
+
59 24 55 1
|
| 138 |
+
60 25 56 1
|
| 139 |
+
61 27 57 1
|
| 140 |
+
62 28 58 1
|
| 141 |
+
63 29 59 1
|
| 142 |
+
64 30 60 1
|
| 143 |
+
65 30 61 1
|
| 144 |
+
66 30 62 1
|
| 145 |
+
67 31 63 1
|
| 146 |
+
68 31 64 1
|
| 147 |
+
69 31 65 1
|
| 148 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 149 |
+
1 ESH 1
|
| 150 |
+
|
2cf8/2cf8_ligand.sdf
ADDED
|
@@ -0,0 +1,138 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
2cf8_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
64 68 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
11.2130 -9.7810 24.4970 N 0 0 0 0 0
|
| 6 |
+
11.4690 -10.9100 23.8580 C 0 0 0 0 0
|
| 7 |
+
10.6980 -11.9810 24.1280 N 0 0 0 0 0
|
| 8 |
+
12.5830 -11.0070 22.8770 C 0 0 0 0 0
|
| 9 |
+
13.4160 -9.9420 22.5970 C 0 0 0 0 0
|
| 10 |
+
14.4290 -10.0250 21.6580 C 0 0 0 0 0
|
| 11 |
+
14.6840 -11.2280 20.9870 C 0 0 0 0 0
|
| 12 |
+
13.8310 -12.3010 21.2550 C 0 0 0 0 0
|
| 13 |
+
12.8080 -12.2040 22.1780 C 0 0 0 0 0
|
| 14 |
+
15.7930 -11.3010 19.9910 C 0 0 0 0 0
|
| 15 |
+
15.6460 -12.3720 18.9700 N 0 3 0 0 0
|
| 16 |
+
14.6030 -12.0510 17.9510 C 0 0 0 0 0
|
| 17 |
+
15.3280 -11.7040 16.6590 C 0 0 0 0 0
|
| 18 |
+
16.8160 -11.6110 16.9890 C 0 0 0 0 0
|
| 19 |
+
16.9400 -12.4380 18.2670 C 0 0 0 0 0
|
| 20 |
+
17.9750 -12.0190 19.3000 C 0 0 0 0 0
|
| 21 |
+
18.9400 -13.1390 19.7350 C 0 0 0 0 0
|
| 22 |
+
18.5180 -13.4530 21.0880 N 0 0 0 0 0
|
| 23 |
+
17.3940 -12.6890 21.5140 C 0 0 0 0 0
|
| 24 |
+
16.8000 -12.9240 22.5220 O 0 0 0 0 0
|
| 25 |
+
17.2010 -11.5700 20.5300 C 0 0 0 0 0
|
| 26 |
+
18.7170 -14.8000 21.6700 C 0 0 0 0 0
|
| 27 |
+
19.7090 -14.5870 22.8080 C 0 0 0 0 0
|
| 28 |
+
19.2720 -14.2150 24.0600 C 0 0 0 0 0
|
| 29 |
+
20.1440 -13.9810 25.1150 C 0 0 0 0 0
|
| 30 |
+
21.5010 -14.1390 24.8870 C 0 0 0 0 0
|
| 31 |
+
21.9750 -14.5130 23.6410 C 0 0 0 0 0
|
| 32 |
+
21.0810 -14.7340 22.5960 C 0 0 0 0 0
|
| 33 |
+
20.4070 -12.6960 19.7520 C 0 0 0 0 0
|
| 34 |
+
20.6950 -11.5250 20.6910 C 0 0 0 0 0
|
| 35 |
+
20.8590 -12.4130 18.3410 C 0 0 0 0 0
|
| 36 |
+
22.6480 -13.8830 26.2230 Cl 0 0 0 0 0
|
| 37 |
+
11.7844 -8.9546 24.3212 H 0 0 0 0 0
|
| 38 |
+
9.9421 -11.9066 24.8088 H 0 0 0 0 0
|
| 39 |
+
10.8701 -12.8664 23.6517 H 0 0 0 0 0
|
| 40 |
+
13.2708 -9.0044 23.1336 H 0 0 0 0 0
|
| 41 |
+
15.0345 -9.1457 21.4383 H 0 0 0 0 0
|
| 42 |
+
13.9765 -13.2402 20.7214 H 0 0 0 0 0
|
| 43 |
+
12.1682 -13.0662 22.3659 H 0 0 0 0 0
|
| 44 |
+
15.7006 -10.2901 19.5939 H 0 0 0 0 0
|
| 45 |
+
15.3748 -13.2405 19.4311 H 0 0 0 0 0
|
| 46 |
+
13.9873 -11.2147 18.2822 H 0 0 0 0 0
|
| 47 |
+
13.9379 -12.9015 17.8014 H 0 0 0 0 0
|
| 48 |
+
14.9639 -10.7590 16.2558 H 0 0 0 0 0
|
| 49 |
+
15.1493 -12.4668 15.9011 H 0 0 0 0 0
|
| 50 |
+
17.1556 -10.5833 17.1176 H 0 0 0 0 0
|
| 51 |
+
17.4501 -11.9821 16.1838 H 0 0 0 0 0
|
| 52 |
+
17.2562 -13.4162 17.9047 H 0 0 0 0 0
|
| 53 |
+
18.5929 -11.2431 18.8481 H 0 0 0 0 0
|
| 54 |
+
18.8976 -13.9785 19.0411 H 0 0 0 0 0
|
| 55 |
+
17.4965 -10.6645 21.0599 H 0 0 0 0 0
|
| 56 |
+
19.0904 -15.5106 20.9326 H 0 0 0 0 0
|
| 57 |
+
17.7809 -15.2332 22.0222 H 0 0 0 0 0
|
| 58 |
+
18.2014 -14.0999 24.2291 H 0 0 0 0 0
|
| 59 |
+
19.7713 -13.6815 26.0945 H 0 0 0 0 0
|
| 60 |
+
23.0459 -14.6343 23.4781 H 0 0 0 0 0
|
| 61 |
+
21.4527 -15.0218 21.6126 H 0 0 0 0 0
|
| 62 |
+
20.9889 -13.5205 20.1640 H 0 0 0 0 0
|
| 63 |
+
20.1025 -10.6624 20.3863 H 0 0 0 0 0
|
| 64 |
+
20.4324 -11.8058 21.7110 H 0 0 0 0 0
|
| 65 |
+
21.7548 -11.2747 20.6431 H 0 0 0 0 0
|
| 66 |
+
20.7571 -13.3167 17.7401 H 0 0 0 0 0
|
| 67 |
+
20.2430 -11.6208 17.9155 H 0 0 0 0 0
|
| 68 |
+
21.9024 -12.0978 18.3514 H 0 0 0 0 0
|
| 69 |
+
1 2 2 0 0 0
|
| 70 |
+
2 3 1 0 0 0
|
| 71 |
+
2 4 1 0 0 0
|
| 72 |
+
4 5 4 0 0 0
|
| 73 |
+
4 9 4 0 0 0
|
| 74 |
+
5 6 4 0 0 0
|
| 75 |
+
6 7 4 0 0 0
|
| 76 |
+
7 8 4 0 0 0
|
| 77 |
+
7 10 1 0 0 0
|
| 78 |
+
8 9 4 0 0 0
|
| 79 |
+
10 11 1 0 0 0
|
| 80 |
+
10 21 1 0 0 0
|
| 81 |
+
11 12 1 0 0 0
|
| 82 |
+
11 15 1 0 0 0
|
| 83 |
+
12 13 1 0 0 0
|
| 84 |
+
13 14 1 0 0 0
|
| 85 |
+
14 15 1 0 0 0
|
| 86 |
+
15 16 1 0 0 0
|
| 87 |
+
16 17 1 0 0 0
|
| 88 |
+
16 21 1 0 0 0
|
| 89 |
+
17 18 1 0 0 0
|
| 90 |
+
17 29 1 0 0 0
|
| 91 |
+
18 19 1 0 0 0
|
| 92 |
+
18 22 1 0 0 0
|
| 93 |
+
19 20 2 0 0 0
|
| 94 |
+
19 21 1 0 0 0
|
| 95 |
+
22 23 1 0 0 0
|
| 96 |
+
23 24 4 0 0 0
|
| 97 |
+
23 28 4 0 0 0
|
| 98 |
+
24 25 4 0 0 0
|
| 99 |
+
25 26 4 0 0 0
|
| 100 |
+
26 27 4 0 0 0
|
| 101 |
+
26 32 1 0 0 0
|
| 102 |
+
27 28 4 0 0 0
|
| 103 |
+
29 30 1 0 0 0
|
| 104 |
+
29 31 1 0 0 0
|
| 105 |
+
1 33 1 0 0 0
|
| 106 |
+
3 34 1 0 0 0
|
| 107 |
+
3 35 1 0 0 0
|
| 108 |
+
5 36 1 0 0 0
|
| 109 |
+
6 37 1 0 0 0
|
| 110 |
+
8 38 1 0 0 0
|
| 111 |
+
9 39 1 0 0 0
|
| 112 |
+
10 40 1 0 0 0
|
| 113 |
+
11 41 1 0 0 0
|
| 114 |
+
12 42 1 0 0 0
|
| 115 |
+
12 43 1 0 0 0
|
| 116 |
+
13 44 1 0 0 0
|
| 117 |
+
13 45 1 0 0 0
|
| 118 |
+
14 46 1 0 0 0
|
| 119 |
+
14 47 1 0 0 0
|
| 120 |
+
15 48 1 0 0 0
|
| 121 |
+
16 49 1 0 0 0
|
| 122 |
+
17 50 1 0 0 0
|
| 123 |
+
21 51 1 0 0 0
|
| 124 |
+
22 52 1 0 0 0
|
| 125 |
+
22 53 1 0 0 0
|
| 126 |
+
24 54 1 0 0 0
|
| 127 |
+
25 55 1 0 0 0
|
| 128 |
+
27 56 1 0 0 0
|
| 129 |
+
28 57 1 0 0 0
|
| 130 |
+
29 58 1 0 0 0
|
| 131 |
+
30 59 1 0 0 0
|
| 132 |
+
30 60 1 0 0 0
|
| 133 |
+
30 61 1 0 0 0
|
| 134 |
+
31 62 1 0 0 0
|
| 135 |
+
31 63 1 0 0 0
|
| 136 |
+
31 64 1 0 0 0
|
| 137 |
+
M END
|
| 138 |
+
$$$$
|
2cf8/2cf8_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
2cf8/2cf8_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
2fqt/2fqt_ligand.mol2
ADDED
|
@@ -0,0 +1,81 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
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|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:54 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
2fqt_ligand
|
| 7 |
+
33 32 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 O -19.2770 34.0170 -15.6830 O.co2 1 H1D -0.5643
|
| 14 |
+
2 C -19.4140 33.0480 -14.9040 C.2 1 H1D 0.0844
|
| 15 |
+
3 OXT -19.1600 33.0470 -13.6810 O.co2 1 H1D -0.5643
|
| 16 |
+
4 CA -19.9430 31.7440 -15.5080 C.3 1 H1D 0.0291
|
| 17 |
+
5 N -20.0100 30.7090 -14.4660 N.4 1 H1D 0.2327
|
| 18 |
+
6 CB -21.3260 31.9570 -16.1290 C.3 1 H1D 0.0114
|
| 19 |
+
7 CG -22.3670 32.4130 -15.1030 C.3 1 H1D 0.0005
|
| 20 |
+
8 SD -23.9940 32.8010 -15.8460 S.3 1 H1D -0.1576
|
| 21 |
+
9 C5 -24.6230 31.1120 -16.1660 C.3 1 H1D 0.0244
|
| 22 |
+
10 C4 -24.8650 30.8640 -17.6550 C.3 1 H1D 0.1070
|
| 23 |
+
11 O4 -23.6040 30.8990 -18.3300 O.3 1 H1D -0.3860
|
| 24 |
+
12 C3 -25.5290 29.5090 -17.9140 C.3 1 H1D 0.1716
|
| 25 |
+
13 O3 -26.6870 29.3700 -17.0870 O.3 1 H1D -0.3688
|
| 26 |
+
14 C2 -25.9590 29.4520 -19.3810 C.2 1 H1D 0.2303
|
| 27 |
+
15 O2 -27.1250 29.6740 -19.7040 O.2 1 H1D -0.3940
|
| 28 |
+
16 N1 -24.9880 29.1660 -20.2430 N.am 1 H1D -0.1620
|
| 29 |
+
17 O1 -25.2550 29.0930 -21.5750 O.3 1 H1D -0.2717
|
| 30 |
+
18 H1 -19.2506 31.4121 -16.2957 H 1 H1D 0.1024
|
| 31 |
+
19 H2 -20.3584 29.8518 -14.8658 H 1 H1D 0.2010
|
| 32 |
+
20 H3 -20.6287 31.0124 -13.7303 H 1 H1D 0.2010
|
| 33 |
+
21 H4 -19.0889 30.5531 -14.0875 H 1 H1D 0.2010
|
| 34 |
+
22 H5 -21.6621 31.0092 -16.5747 H 1 H1D 0.0347
|
| 35 |
+
23 H6 -21.2457 32.7233 -16.9141 H 1 H1D 0.0347
|
| 36 |
+
24 H7 -21.9891 33.3150 -14.5994 H 1 H1D 0.0379
|
| 37 |
+
25 H8 -22.5034 31.6102 -14.3635 H 1 H1D 0.0379
|
| 38 |
+
26 H9 -25.5712 30.9776 -15.6249 H 1 H1D 0.0404
|
| 39 |
+
27 H10 -23.8853 30.3829 -15.7998 H 1 H1D 0.0404
|
| 40 |
+
28 H11 -25.5157 31.6591 -18.0480 H 1 H1D 0.0653
|
| 41 |
+
29 H12 -23.7384 30.7462 -19.2579 H 1 H1D 0.2101
|
| 42 |
+
30 H13 -24.8183 28.6977 -17.6980 H 1 H1D 0.0863
|
| 43 |
+
31 H14 -26.4311 29.4252 -16.1739 H 1 H1D 0.2134
|
| 44 |
+
32 H15 -24.0586 29.0041 -19.9113 H 1 H1D 0.2217
|
| 45 |
+
33 H16 -25.5888 29.9298 -21.8762 H 1 H1D 0.2490
|
| 46 |
+
@<TRIPOS>BOND
|
| 47 |
+
1 1 2 ar
|
| 48 |
+
2 2 3 ar
|
| 49 |
+
3 2 4 1
|
| 50 |
+
4 4 5 1
|
| 51 |
+
5 4 6 1
|
| 52 |
+
6 6 7 1
|
| 53 |
+
7 7 8 1
|
| 54 |
+
8 8 9 1
|
| 55 |
+
9 9 10 1
|
| 56 |
+
10 10 11 1
|
| 57 |
+
11 10 12 1
|
| 58 |
+
12 12 13 1
|
| 59 |
+
13 12 14 1
|
| 60 |
+
14 14 15 2
|
| 61 |
+
15 14 16 am
|
| 62 |
+
16 16 17 1
|
| 63 |
+
17 4 18 1
|
| 64 |
+
18 5 19 1
|
| 65 |
+
19 5 20 1
|
| 66 |
+
20 5 21 1
|
| 67 |
+
21 6 22 1
|
| 68 |
+
22 6 23 1
|
| 69 |
+
23 7 24 1
|
| 70 |
+
24 7 25 1
|
| 71 |
+
25 9 26 1
|
| 72 |
+
26 9 27 1
|
| 73 |
+
27 10 28 1
|
| 74 |
+
28 11 29 1
|
| 75 |
+
29 12 30 1
|
| 76 |
+
30 13 31 1
|
| 77 |
+
31 16 32 1
|
| 78 |
+
32 17 33 1
|
| 79 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 80 |
+
1 H1D 1
|
| 81 |
+
|
2fqt/2fqt_ligand.sdf
ADDED
|
@@ -0,0 +1,73 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
2fqt_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
34 33 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
-19.2770 34.0170 -15.6830 O 0 0 0 0 0
|
| 6 |
+
-19.4140 33.0480 -14.9040 C 0 0 0 0 0
|
| 7 |
+
-19.1600 33.0470 -13.6810 O 0 0 0 0 0
|
| 8 |
+
-19.9430 31.7440 -15.5080 C 0 0 0 0 0
|
| 9 |
+
-20.0100 30.7090 -14.4660 N 0 3 0 0 0
|
| 10 |
+
-21.3260 31.9570 -16.1290 C 0 0 0 0 0
|
| 11 |
+
-22.3670 32.4130 -15.1030 C 0 0 0 0 0
|
| 12 |
+
-23.9940 32.8010 -15.8460 S 0 0 0 0 0
|
| 13 |
+
-24.6230 31.1120 -16.1660 C 0 0 0 0 0
|
| 14 |
+
-24.8650 30.8640 -17.6550 C 0 0 0 0 0
|
| 15 |
+
-23.6040 30.8990 -18.3300 O 0 0 0 0 0
|
| 16 |
+
-25.5290 29.5090 -17.9140 C 0 0 0 0 0
|
| 17 |
+
-26.6870 29.3700 -17.0870 O 0 0 0 0 0
|
| 18 |
+
-25.9590 29.4520 -19.3810 C 0 0 0 0 0
|
| 19 |
+
-27.1250 29.6740 -19.7040 O 0 0 0 0 0
|
| 20 |
+
-24.9880 29.1660 -20.2430 N 0 0 0 0 0
|
| 21 |
+
-25.2550 29.0930 -21.5750 O 0 0 0 0 0
|
| 22 |
+
-19.5419 33.7548 -16.5677 H 0 0 0 0 0
|
| 23 |
+
-19.2619 31.4205 -16.2952 H 0 0 0 0 0
|
| 24 |
+
-19.0836 30.5763 -14.0602 H 0 0 0 0 0
|
| 25 |
+
-20.6623 31.0022 -13.7387 H 0 0 0 0 0
|
| 26 |
+
-20.3304 29.8330 -14.8787 H 0 0 0 0 0
|
| 27 |
+
-21.6580 31.0053 -16.5440 H 0 0 0 0 0
|
| 28 |
+
-21.2376 32.7357 -16.8866 H 0 0 0 0 0
|
| 29 |
+
-21.9924 33.3239 -14.6361 H 0 0 0 0 0
|
| 30 |
+
-22.5137 31.5956 -14.3970 H 0 0 0 0 0
|
| 31 |
+
-25.5721 30.9967 -15.6425 H 0 0 0 0 0
|
| 32 |
+
-23.8760 30.3984 -15.8185 H 0 0 0 0 0
|
| 33 |
+
-25.5371 31.6386 -18.0244 H 0 0 0 0 0
|
| 34 |
+
-23.7399 30.7446 -19.2677 H 0 0 0 0 0
|
| 35 |
+
-24.8265 28.7068 -17.6881 H 0 0 0 0 0
|
| 36 |
+
-27.0981 28.5188 -17.2544 H 0 0 0 0 0
|
| 37 |
+
-24.0400 29.0008 -19.9046 H 0 0 0 0 0
|
| 38 |
+
-24.4490 28.8788 -22.0505 H 0 0 0 0 0
|
| 39 |
+
1 2 1 0 0 0
|
| 40 |
+
2 3 2 0 0 0
|
| 41 |
+
2 4 1 0 0 0
|
| 42 |
+
4 5 1 0 0 0
|
| 43 |
+
4 6 1 0 0 0
|
| 44 |
+
6 7 1 0 0 0
|
| 45 |
+
7 8 1 0 0 0
|
| 46 |
+
8 9 1 0 0 0
|
| 47 |
+
9 10 1 0 0 0
|
| 48 |
+
10 11 1 0 0 0
|
| 49 |
+
10 12 1 0 0 0
|
| 50 |
+
12 13 1 0 0 0
|
| 51 |
+
12 14 1 0 0 0
|
| 52 |
+
14 15 2 0 0 0
|
| 53 |
+
14 16 1 0 0 0
|
| 54 |
+
16 17 1 0 0 0
|
| 55 |
+
1 18 1 0 0 0
|
| 56 |
+
4 19 1 0 0 0
|
| 57 |
+
5 20 1 0 0 0
|
| 58 |
+
5 21 1 0 0 0
|
| 59 |
+
5 22 1 0 0 0
|
| 60 |
+
6 23 1 0 0 0
|
| 61 |
+
6 24 1 0 0 0
|
| 62 |
+
7 25 1 0 0 0
|
| 63 |
+
7 26 1 0 0 0
|
| 64 |
+
9 27 1 0 0 0
|
| 65 |
+
9 28 1 0 0 0
|
| 66 |
+
10 29 1 0 0 0
|
| 67 |
+
11 30 1 0 0 0
|
| 68 |
+
12 31 1 0 0 0
|
| 69 |
+
13 32 1 0 0 0
|
| 70 |
+
16 33 1 0 0 0
|
| 71 |
+
17 34 1 0 0 0
|
| 72 |
+
M END
|
| 73 |
+
$$$$
|
2fqt/2fqt_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
2fqt/2fqt_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
2fw3/2fw3_ligand.mol2
ADDED
|
@@ -0,0 +1,161 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:56 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
2fw3_ligand
|
| 7 |
+
73 72 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 O9 27.7370 10.0010 32.4040 O.co2 1 BUI -0.5689
|
| 14 |
+
2 C3 26.4760 9.9220 32.2400 C.2 1 BUI 0.0372
|
| 15 |
+
3 O8 25.8540 10.7190 31.4910 O.co2 1 BUI -0.5689
|
| 16 |
+
4 C2 25.6900 8.8300 32.9560 C.3 1 BUI 0.0280
|
| 17 |
+
5 C5 24.1790 9.1310 33.1180 C.3 1 BUI 0.0934
|
| 18 |
+
6 C10 23.8600 10.2710 34.1080 C.3 1 BUI -0.0060
|
| 19 |
+
7 N6 22.5080 10.9210 33.9700 N.4 1 BUI 0.2386
|
| 20 |
+
8 C14 21.3620 10.0350 34.2790 C.3 1 BUI -0.0417
|
| 21 |
+
9 C13 22.2860 11.5170 32.6320 C.3 1 BUI -0.0417
|
| 22 |
+
10 C12 22.4240 11.9880 34.9730 C.3 1 BUI -0.0417
|
| 23 |
+
11 N4 23.5840 7.9080 33.6690 N.am 1 BUI -0.2634
|
| 24 |
+
12 C1 22.8390 7.1140 32.8520 C.2 1 BUI 0.2579
|
| 25 |
+
13 O7 22.6920 7.4560 31.6740 O.2 1 BUI -0.4008
|
| 26 |
+
14 N11 22.2500 5.9720 33.3090 N.am 1 BUI -0.2732
|
| 27 |
+
15 C15 21.4280 5.0230 32.5590 C.3 1 BUI 0.0312
|
| 28 |
+
16 C16 20.4290 4.4580 33.5690 C.3 1 BUI -0.0330
|
| 29 |
+
17 C24 18.9530 4.8750 33.4300 C.3 1 BUI -0.0513
|
| 30 |
+
18 C26 18.4310 4.7530 32.0110 C.3 1 BUI -0.0530
|
| 31 |
+
19 C27 16.9150 4.9990 31.9480 C.3 1 BUI -0.0531
|
| 32 |
+
20 C19 16.3310 4.8820 30.5350 C.3 1 BUI -0.0531
|
| 33 |
+
21 C20 15.4030 3.6680 30.4390 C.3 1 BUI -0.0531
|
| 34 |
+
22 C21 14.2870 3.8630 29.4110 C.3 1 BUI -0.0531
|
| 35 |
+
23 C22 13.1460 4.7240 29.9610 C.3 1 BUI -0.0531
|
| 36 |
+
24 C23 11.8080 4.0280 29.7190 C.3 1 BUI -0.0531
|
| 37 |
+
25 C25 10.5940 4.8650 30.1240 C.3 1 BUI -0.0531
|
| 38 |
+
26 C18 9.3370 4.1860 29.5970 C.3 1 BUI -0.0533
|
| 39 |
+
27 C17 8.0640 4.9930 29.8430 C.3 1 BUI -0.0559
|
| 40 |
+
28 C28 7.0850 4.2570 30.7270 C.3 1 BUI -0.0653
|
| 41 |
+
29 H1 26.1232 8.6949 33.9580 H 1 BUI 0.0455
|
| 42 |
+
30 H2 25.7954 7.8975 32.3821 H 1 BUI 0.0455
|
| 43 |
+
31 H3 23.7460 9.3718 32.1359 H 1 BUI 0.0625
|
| 44 |
+
32 H4 24.6221 11.0529 33.9745 H 1 BUI 0.0839
|
| 45 |
+
33 H5 23.9309 9.8597 35.1257 H 1 BUI 0.0839
|
| 46 |
+
34 H6 20.4225 10.5928 34.1516 H 1 BUI 0.0778
|
| 47 |
+
35 H7 21.4409 9.6822 35.3179 H 1 BUI 0.0778
|
| 48 |
+
36 H8 21.3713 9.1720 33.5970 H 1 BUI 0.0778
|
| 49 |
+
37 H9 23.1272 12.1802 32.3819 H 1 BUI 0.0778
|
| 50 |
+
38 H10 21.3515 12.0971 32.6395 H 1 BUI 0.0778
|
| 51 |
+
39 H11 22.2146 10.7163 31.8812 H 1 BUI 0.0778
|
| 52 |
+
40 H12 22.5866 11.5633 35.9746 H 1 BUI 0.0778
|
| 53 |
+
41 H13 21.4287 12.4544 34.9297 H 1 BUI 0.0778
|
| 54 |
+
42 H14 23.1937 12.7464 34.7670 H 1 BUI 0.0778
|
| 55 |
+
43 H15 23.7234 7.6621 34.6282 H 1 BUI 0.1852
|
| 56 |
+
44 H16 22.3982 5.7574 34.2744 H 1 BUI 0.1845
|
| 57 |
+
45 H17 22.0523 4.2177 32.1446 H 1 BUI 0.0517
|
| 58 |
+
46 H18 20.8996 5.5350 31.7413 H 1 BUI 0.0517
|
| 59 |
+
47 H19 20.7642 4.7671 34.5700 H 1 BUI 0.0284
|
| 60 |
+
48 H20 20.4687 3.3615 33.4914 H 1 BUI 0.0284
|
| 61 |
+
49 H21 18.8535 5.9225 33.7507 H 1 BUI 0.0266
|
| 62 |
+
50 H22 18.3446 4.2322 34.0832 H 1 BUI 0.0266
|
| 63 |
+
51 H23 18.6452 3.7411 31.6366 H 1 BUI 0.0265
|
| 64 |
+
52 H24 18.9404 5.4939 31.3773 H 1 BUI 0.0265
|
| 65 |
+
53 H25 16.7113 6.0120 32.3254 H 1 BUI 0.0265
|
| 66 |
+
54 H26 16.4160 4.2603 32.5925 H 1 BUI 0.0265
|
| 67 |
+
55 H27 17.1521 4.7684 29.8119 H 1 BUI 0.0265
|
| 68 |
+
56 H28 15.7606 5.7933 30.3021 H 1 BUI 0.0265
|
| 69 |
+
57 H29 14.9476 3.4933 31.4250 H 1 BUI 0.0265
|
| 70 |
+
58 H30 15.9994 2.7901 30.1498 H 1 BUI 0.0265
|
| 71 |
+
59 H31 13.8856 2.8779 29.1310 H 1 BUI 0.0265
|
| 72 |
+
60 H32 14.7059 4.3548 28.5207 H 1 BUI 0.0265
|
| 73 |
+
61 H33 13.1471 5.6995 29.4526 H 1 BUI 0.0265
|
| 74 |
+
62 H34 13.2895 4.8733 31.0413 H 1 BUI 0.0265
|
| 75 |
+
63 H35 11.7936 3.0933 30.2987 H 1 BUI 0.0265
|
| 76 |
+
64 H36 11.7269 3.7958 28.6469 H 1 BUI 0.0265
|
| 77 |
+
65 H37 10.6788 5.8734 29.6928 H 1 BUI 0.0265
|
| 78 |
+
66 H38 10.5435 4.9381 31.2204 H 1 BUI 0.0265
|
| 79 |
+
67 H39 9.2330 3.2103 30.0942 H 1 BUI 0.0265
|
| 80 |
+
68 H40 9.4503 4.0351 28.5133 H 1 BUI 0.0265
|
| 81 |
+
69 H41 7.5825 5.1991 28.8757 H 1 BUI 0.0263
|
| 82 |
+
70 H42 8.3345 5.9427 30.3277 H 1 BUI 0.0263
|
| 83 |
+
71 H43 6.1876 4.8758 30.8749 H 1 BUI 0.0230
|
| 84 |
+
72 H44 7.5532 4.0515 31.7009 H 1 BUI 0.0230
|
| 85 |
+
73 H45 6.8012 3.3078 30.2490 H 1 BUI 0.0230
|
| 86 |
+
@<TRIPOS>BOND
|
| 87 |
+
1 1 2 ar
|
| 88 |
+
2 2 3 ar
|
| 89 |
+
3 2 4 1
|
| 90 |
+
4 4 5 1
|
| 91 |
+
5 5 6 1
|
| 92 |
+
6 5 11 1
|
| 93 |
+
7 6 7 1
|
| 94 |
+
8 7 8 1
|
| 95 |
+
9 7 9 1
|
| 96 |
+
10 7 10 1
|
| 97 |
+
11 11 12 am
|
| 98 |
+
12 12 13 2
|
| 99 |
+
13 12 14 am
|
| 100 |
+
14 14 15 1
|
| 101 |
+
15 15 16 1
|
| 102 |
+
16 16 17 1
|
| 103 |
+
17 17 18 1
|
| 104 |
+
18 18 19 1
|
| 105 |
+
19 19 20 1
|
| 106 |
+
20 20 21 1
|
| 107 |
+
21 21 22 1
|
| 108 |
+
22 22 23 1
|
| 109 |
+
23 23 24 1
|
| 110 |
+
24 24 25 1
|
| 111 |
+
25 25 26 1
|
| 112 |
+
26 26 27 1
|
| 113 |
+
27 27 28 1
|
| 114 |
+
28 4 29 1
|
| 115 |
+
29 4 30 1
|
| 116 |
+
30 5 31 1
|
| 117 |
+
31 6 32 1
|
| 118 |
+
32 6 33 1
|
| 119 |
+
33 8 34 1
|
| 120 |
+
34 8 35 1
|
| 121 |
+
35 8 36 1
|
| 122 |
+
36 9 37 1
|
| 123 |
+
37 9 38 1
|
| 124 |
+
38 9 39 1
|
| 125 |
+
39 10 40 1
|
| 126 |
+
40 10 41 1
|
| 127 |
+
41 10 42 1
|
| 128 |
+
42 11 43 1
|
| 129 |
+
43 14 44 1
|
| 130 |
+
44 15 45 1
|
| 131 |
+
45 15 46 1
|
| 132 |
+
46 16 47 1
|
| 133 |
+
47 16 48 1
|
| 134 |
+
48 17 49 1
|
| 135 |
+
49 17 50 1
|
| 136 |
+
50 18 51 1
|
| 137 |
+
51 18 52 1
|
| 138 |
+
52 19 53 1
|
| 139 |
+
53 19 54 1
|
| 140 |
+
54 20 55 1
|
| 141 |
+
55 20 56 1
|
| 142 |
+
56 21 57 1
|
| 143 |
+
57 21 58 1
|
| 144 |
+
58 22 59 1
|
| 145 |
+
59 22 60 1
|
| 146 |
+
60 23 61 1
|
| 147 |
+
61 23 62 1
|
| 148 |
+
62 24 63 1
|
| 149 |
+
63 24 64 1
|
| 150 |
+
64 25 65 1
|
| 151 |
+
65 25 66 1
|
| 152 |
+
66 26 67 1
|
| 153 |
+
67 26 68 1
|
| 154 |
+
68 27 69 1
|
| 155 |
+
69 27 70 1
|
| 156 |
+
70 28 71 1
|
| 157 |
+
71 28 72 1
|
| 158 |
+
72 28 73 1
|
| 159 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 160 |
+
1 BUI 1
|
| 161 |
+
|
2fw3/2fw3_ligand.sdf
ADDED
|
@@ -0,0 +1,153 @@
|
|
|
|
|
|
|
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|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
2fw3_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
74 73 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
27.7370 10.0010 32.4040 O 0 0 0 0 0
|
| 6 |
+
26.4760 9.9220 32.2400 C 0 0 0 0 0
|
| 7 |
+
25.8540 10.7190 31.4910 O 0 0 0 0 0
|
| 8 |
+
25.6900 8.8300 32.9560 C 0 0 0 0 0
|
| 9 |
+
24.1790 9.1310 33.1180 C 0 0 0 0 0
|
| 10 |
+
23.8600 10.2710 34.1080 C 0 0 0 0 0
|
| 11 |
+
22.5080 10.9210 33.9700 N 0 3 0 0 0
|
| 12 |
+
21.3620 10.0350 34.2790 C 0 0 0 0 0
|
| 13 |
+
22.2860 11.5170 32.6320 C 0 0 0 0 0
|
| 14 |
+
22.4240 11.9880 34.9730 C 0 0 0 0 0
|
| 15 |
+
23.5840 7.9080 33.6690 N 0 0 0 0 0
|
| 16 |
+
22.8390 7.1140 32.8520 C 0 0 0 0 0
|
| 17 |
+
22.6920 7.4560 31.6740 O 0 0 0 0 0
|
| 18 |
+
22.2500 5.9720 33.3090 N 0 0 0 0 0
|
| 19 |
+
21.4280 5.0230 32.5590 C 0 0 0 0 0
|
| 20 |
+
20.4290 4.4580 33.5690 C 0 0 0 0 0
|
| 21 |
+
18.9530 4.8750 33.4300 C 0 0 0 0 0
|
| 22 |
+
18.4310 4.7530 32.0110 C 0 0 0 0 0
|
| 23 |
+
16.9150 4.9990 31.9480 C 0 0 0 0 0
|
| 24 |
+
16.3310 4.8820 30.5350 C 0 0 0 0 0
|
| 25 |
+
15.4030 3.6680 30.4390 C 0 0 0 0 0
|
| 26 |
+
14.2870 3.8630 29.4110 C 0 0 0 0 0
|
| 27 |
+
13.1460 4.7240 29.9610 C 0 0 0 0 0
|
| 28 |
+
11.8080 4.0280 29.7190 C 0 0 0 0 0
|
| 29 |
+
10.5940 4.8650 30.1240 C 0 0 0 0 0
|
| 30 |
+
9.3370 4.1860 29.5970 C 0 0 0 0 0
|
| 31 |
+
8.0640 4.9930 29.8430 C 0 0 0 0 0
|
| 32 |
+
7.0850 4.2570 30.7270 C 0 0 0 0 0
|
| 33 |
+
28.0240 9.3113 33.0069 H 0 0 0 0 0
|
| 34 |
+
26.1077 8.7403 33.9588 H 0 0 0 0 0
|
| 35 |
+
25.7733 7.9270 32.3513 H 0 0 0 0 0
|
| 36 |
+
23.7923 9.4387 32.1465 H 0 0 0 0 0
|
| 37 |
+
24.5930 11.0540 33.9137 H 0 0 0 0 0
|
| 38 |
+
23.8799 9.8229 35.1014 H 0 0 0 0 0
|
| 39 |
+
20.4418 10.6192 34.2769 H 0 0 0 0 0
|
| 40 |
+
21.2974 9.2504 33.5252 H 0 0 0 0 0
|
| 41 |
+
21.5064 9.5857 35.2615 H 0 0 0 0 0
|
| 42 |
+
22.2154 10.7226 31.8890 H 0 0 0 0 0
|
| 43 |
+
21.3597 12.0915 32.6407 H 0 0 0 0 0
|
| 44 |
+
23.1201 12.1739 32.3853 H 0 0 0 0 0
|
| 45 |
+
21.4697 12.5050 34.8725 H 0 0 0 0 0
|
| 46 |
+
22.5006 11.5544 35.9701 H 0 0 0 0 0
|
| 47 |
+
23.2395 12.6946 34.8191 H 0 0 0 0 0
|
| 48 |
+
23.7262 7.6572 34.6474 H 0 0 0 0 0
|
| 49 |
+
22.4012 5.7531 34.2937 H 0 0 0 0 0
|
| 50 |
+
22.0348 4.2342 32.1144 H 0 0 0 0 0
|
| 51 |
+
20.9208 5.5073 31.7246 H 0 0 0 0 0
|
| 52 |
+
20.7488 4.8394 34.5387 H 0 0 0 0 0
|
| 53 |
+
20.4416 3.3786 33.4177 H 0 0 0 0 0
|
| 54 |
+
18.8759 5.9222 33.7223 H 0 0 0 0 0
|
| 55 |
+
18.3606 4.2106 34.0590 H 0 0 0 0 0
|
| 56 |
+
18.6330 3.7433 31.6535 H 0 0 0 0 0
|
| 57 |
+
18.9289 5.5006 31.3935 H 0 0 0 0 0
|
| 58 |
+
16.7351 6.0174 32.2922 H 0 0 0 0 0
|
| 59 |
+
16.4351 4.2382 32.5635 H 0 0 0 0 0
|
| 60 |
+
17.1472 4.7618 29.8227 H 0 0 0 0 0
|
| 61 |
+
15.7603 5.7833 30.3113 H 0 0 0 0 0
|
| 62 |
+
14.9395 3.5212 31.4146 H 0 0 0 0 0
|
| 63 |
+
16.0010 2.8116 30.1276 H 0 0 0 0 0
|
| 64 |
+
13.8829 2.8833 29.1560 H 0 0 0 0 0
|
| 65 |
+
14.7080 4.3689 28.5421 H 0 0 0 0 0
|
| 66 |
+
13.1467 5.6890 29.4541 H 0 0 0 0 0
|
| 67 |
+
13.2881 4.8685 31.0320 H 0 0 0 0 0
|
| 68 |
+
11.7972 3.1242 30.3282 H 0 0 0 0 0
|
| 69 |
+
11.7294 3.8386 28.6485 H 0 0 0 0 0
|
| 70 |
+
10.6779 5.8673 29.7040 H 0 0 0 0 0
|
| 71 |
+
10.5446 4.9453 31.2099 H 0 0 0 0 0
|
| 72 |
+
9.2312 3.2368 30.1223 H 0 0 0 0 0
|
| 73 |
+
9.4516 4.0732 28.5189 H 0 0 0 0 0
|
| 74 |
+
7.5843 5.1721 28.8808 H 0 0 0 0 0
|
| 75 |
+
8.3416 5.9210 30.3429 H 0 0 0 0 0
|
| 76 |
+
6.8046 3.3167 30.2523 H 0 0 0 0 0
|
| 77 |
+
7.5501 4.0539 31.6917 H 0 0 0 0 0
|
| 78 |
+
6.1963 4.8711 30.8727 H 0 0 0 0 0
|
| 79 |
+
1 2 1 0 0 0
|
| 80 |
+
2 3 2 0 0 0
|
| 81 |
+
2 4 1 0 0 0
|
| 82 |
+
4 5 1 0 0 0
|
| 83 |
+
5 6 1 0 0 0
|
| 84 |
+
5 11 1 0 0 0
|
| 85 |
+
6 7 1 0 0 0
|
| 86 |
+
7 8 1 0 0 0
|
| 87 |
+
7 9 1 0 0 0
|
| 88 |
+
7 10 1 0 0 0
|
| 89 |
+
11 12 1 0 0 0
|
| 90 |
+
12 13 2 0 0 0
|
| 91 |
+
12 14 1 0 0 0
|
| 92 |
+
14 15 1 0 0 0
|
| 93 |
+
15 16 1 0 0 0
|
| 94 |
+
16 17 1 0 0 0
|
| 95 |
+
17 18 1 0 0 0
|
| 96 |
+
18 19 1 0 0 0
|
| 97 |
+
19 20 1 0 0 0
|
| 98 |
+
20 21 1 0 0 0
|
| 99 |
+
21 22 1 0 0 0
|
| 100 |
+
22 23 1 0 0 0
|
| 101 |
+
23 24 1 0 0 0
|
| 102 |
+
24 25 1 0 0 0
|
| 103 |
+
25 26 1 0 0 0
|
| 104 |
+
26 27 1 0 0 0
|
| 105 |
+
27 28 1 0 0 0
|
| 106 |
+
1 29 1 0 0 0
|
| 107 |
+
4 30 1 0 0 0
|
| 108 |
+
4 31 1 0 0 0
|
| 109 |
+
5 32 1 0 0 0
|
| 110 |
+
6 33 1 0 0 0
|
| 111 |
+
6 34 1 0 0 0
|
| 112 |
+
8 35 1 0 0 0
|
| 113 |
+
8 36 1 0 0 0
|
| 114 |
+
8 37 1 0 0 0
|
| 115 |
+
9 38 1 0 0 0
|
| 116 |
+
9 39 1 0 0 0
|
| 117 |
+
9 40 1 0 0 0
|
| 118 |
+
10 41 1 0 0 0
|
| 119 |
+
10 42 1 0 0 0
|
| 120 |
+
10 43 1 0 0 0
|
| 121 |
+
11 44 1 0 0 0
|
| 122 |
+
14 45 1 0 0 0
|
| 123 |
+
15 46 1 0 0 0
|
| 124 |
+
15 47 1 0 0 0
|
| 125 |
+
16 48 1 0 0 0
|
| 126 |
+
16 49 1 0 0 0
|
| 127 |
+
17 50 1 0 0 0
|
| 128 |
+
17 51 1 0 0 0
|
| 129 |
+
18 52 1 0 0 0
|
| 130 |
+
18 53 1 0 0 0
|
| 131 |
+
19 54 1 0 0 0
|
| 132 |
+
19 55 1 0 0 0
|
| 133 |
+
20 56 1 0 0 0
|
| 134 |
+
20 57 1 0 0 0
|
| 135 |
+
21 58 1 0 0 0
|
| 136 |
+
21 59 1 0 0 0
|
| 137 |
+
22 60 1 0 0 0
|
| 138 |
+
22 61 1 0 0 0
|
| 139 |
+
23 62 1 0 0 0
|
| 140 |
+
23 63 1 0 0 0
|
| 141 |
+
24 64 1 0 0 0
|
| 142 |
+
24 65 1 0 0 0
|
| 143 |
+
25 66 1 0 0 0
|
| 144 |
+
25 67 1 0 0 0
|
| 145 |
+
26 68 1 0 0 0
|
| 146 |
+
26 69 1 0 0 0
|
| 147 |
+
27 70 1 0 0 0
|
| 148 |
+
27 71 1 0 0 0
|
| 149 |
+
28 72 1 0 0 0
|
| 150 |
+
28 73 1 0 0 0
|
| 151 |
+
28 74 1 0 0 0
|
| 152 |
+
M END
|
| 153 |
+
$$$$
|