add full protein pdb
Browse filesThis view is limited to 50 files because it contains too many changes.
See raw diff
- crossdocked_test/ABL2_HUMAN_274_551_0/4xli_1n1_lig.pdb +54 -0
- crossdocked_test/ABL2_HUMAN_274_551_0/4xli_B_rec.pdb +0 -0
- crossdocked_test/ACE_HUMAN_650_1230_0/2iux_nxa_lig.pdb +15 -0
- crossdocked_test/ACE_HUMAN_650_1230_0/3l3n_A_rec.pdb +0 -0
- crossdocked_test/AK1BA_HUMAN_1_316_0/4gq0_qap_lig.pdb +39 -0
- crossdocked_test/AK1BA_HUMAN_1_316_0/5liu_X_rec.pdb +0 -0
- crossdocked_test/AKT1_HUMAN_1_137_0/3o96_A_rec.pdb +0 -0
- crossdocked_test/AKT1_HUMAN_1_137_0/3o96_iqo_lig.pdb +72 -0
- crossdocked_test/AROE_THET8_1_263_0/2cy0_A_rec.pdb +0 -0
- crossdocked_test/AROE_THET8_1_263_0/2d5c_skm_lig.pdb +21 -0
- crossdocked_test/ATS5_HUMAN_262_480_0/3hy9_B_rec.pdb +0 -0
- crossdocked_test/ATS5_HUMAN_262_480_0/3hyg_099_lig.pdb +45 -0
- crossdocked_test/BACE2_HUMAN_76_460_0/2ewy_dbo_lig.pdb +70 -0
- crossdocked_test/BACE2_HUMAN_76_460_0/4bel_A_rec.pdb +0 -0
- crossdocked_test/BAPA_SPHXN_30_402_0/3nfb_A_rec.pdb +0 -0
- crossdocked_test/BAPA_SPHXN_30_402_0/3nfb_oae_lig.pdb +54 -0
- crossdocked_test/BAZ2A_HUMAN_1795_1898_0/5mgl_7mu_lig.pdb +20 -0
- crossdocked_test/BAZ2A_HUMAN_1795_1898_0/5mgl_A_rec.pdb +0 -0
- crossdocked_test/BGAT_HUMAN_63_353_0/5tjn_A_rec.pdb +0 -0
- crossdocked_test/BGL07_ORYSJ_25_504_0/4qlk_A_rec.pdb +0 -0
- crossdocked_test/BSD_ASPTE_1_130_0/1wn6_bst_lig.pdb +52 -0
- crossdocked_test/BSD_ASPTE_1_130_0/2z3h_A_rec.pdb +0 -0
- crossdocked_test/BTRN_BACCI_2_250_0/4m7t_A_rec.pdb +0 -0
- crossdocked_test/BTRN_BACCI_2_250_0/4m7t_sam_lig.pdb +48 -0
- crossdocked_test/CAT_ECOLX_1_219_0/3u9f_C_rec.pdb +0 -0
- crossdocked_test/CAT_ECOLX_1_219_0/3u9f_clm_lig.pdb +33 -0
- crossdocked_test/CCPR_YEAST_69_361_0/1a2g_A_rec.pdb +0 -0
- crossdocked_test/CCPR_YEAST_69_361_0/4jmv_1ly_lig.pdb +20 -0
- crossdocked_test/CD38_HUMAN_44_300_0/3dzh_A_rec.pdb +0 -0
- crossdocked_test/CD38_HUMAN_44_300_0/3u4i_cvr_lig.pdb +57 -0
- crossdocked_test/CDK6_HUMAN_1_312_0/1xo2_fse_lig.pdb +36 -0
- crossdocked_test/CDK6_HUMAN_1_312_0/2f2c_B_rec.pdb +0 -0
- crossdocked_test/CDK6_HUMAN_1_312_0/4aua_4au_lig.pdb +28 -0
- crossdocked_test/CDK6_HUMAN_1_312_0/4aua_A_rec.pdb +0 -0
- crossdocked_test/CHIA_SERMA_19_563_0/1k9t_A_rec.pdb +0 -0
- crossdocked_test/CHIA_SERMA_19_563_0/2wlz_dio_lig.pdb +16 -0
- crossdocked_test/CHIB1_ASPFM_39_433_0/3ch9_xrg_lig.pdb +16 -0
- crossdocked_test/CHIB1_ASPFM_39_433_0/3chc_B_rec.pdb +0 -0
- crossdocked_test/CHIB_SERMA_1_499_0/1e6z_ngo_lig.pdb +22 -0
- crossdocked_test/CHIB_SERMA_1_499_0/1h0i_A_rec.pdb +0 -0
- crossdocked_test/CHIB_SERMA_1_499_0/4z2g_A_rec.pdb +0 -0
- crossdocked_test/CHIB_SERMA_1_499_0/4z2g_m6v_lig.pdb +104 -0
- crossdocked_test/CHOD_BREST_46_552_0/1coy_A_rec.pdb +0 -0
- crossdocked_test/CHOD_BREST_46_552_0/1coy_and_lig.pdb +39 -0
- crossdocked_test/COAA_MYCTU_1_312_0/3af2_A_rec.pdb +0 -0
- crossdocked_test/COAA_MYCTU_1_312_0/3af4_gcp_lig.pdb +53 -0
- crossdocked_test/CONA_CANCT_1_237_0/1jn2_P_rec.pdb +0 -0
- crossdocked_test/CONA_CANCT_1_237_0/1val_png_lig.pdb +34 -0
- crossdocked_test/COTA_BACSU_1_513_0/4q8b_B_rec.pdb +0 -0
- crossdocked_test/COTA_BACSU_1_513_0/4q8b_sxx_lig.pdb +28 -0
crossdocked_test/ABL2_HUMAN_274_551_0/4xli_1n1_lig.pdb
ADDED
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@@ -0,0 +1,54 @@
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| 1 |
+
HETATM 1 C1 1N1 B 600 10.058 5.505 21.584 1.00 50.75 C
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| 2 |
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HETATM 2 C2 1N1 B 600 9.835 6.820 21.147 1.00 43.12 C
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| 3 |
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HETATM 3 C3 1N1 B 600 10.644 7.767 20.296 1.00 50.86 C
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| 4 |
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HETATM 4 N6 1N1 B 600 0.665 6.420 27.215 1.00 83.84 N
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| 5 |
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HETATM 5 C7 1N1 B 600 14.055 9.662 17.372 1.00 47.36 C
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| 6 |
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HETATM 6 C8 1N1 B 600 14.308 9.541 18.743 1.00 47.20 C
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| 7 |
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HETATM 7 C9 1N1 B 600 13.554 8.679 19.516 1.00 47.70 C
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| 8 |
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HETATM 8 C10 1N1 B 600 13.820 8.553 20.960 1.00 41.54 C
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| 9 |
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HETATM 9 C11 1N1 B 600 6.096 6.614 23.623 1.00 52.82 C
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| 10 |
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HETATM 10 C12 1N1 B 600 5.070 6.264 24.487 1.00 54.26 C
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| 11 |
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HETATM 11 C13 1N1 B 600 4.086 7.203 24.818 1.00 63.66 C
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| 12 |
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HETATM 12 C14 1N1 B 600 5.185 8.787 23.474 1.00 53.75 C
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| 13 |
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HETATM 13 C15 1N1 B 600 5.210 10.157 22.895 1.00 45.59 C
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| 14 |
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HETATM 14 C16 1N1 B 600 1.775 7.602 25.317 1.00 66.66 C
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| 15 |
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HETATM 15 C19 1N1 B 600 2.693 5.504 25.946 1.00 62.13 C
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| 16 |
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HETATM 16 C20 1N1 B 600 0.100 6.740 28.564 1.00 87.51 C
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| 17 |
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HETATM 17 C21 1N1 B 600 0.190 5.640 29.627 1.00 91.67 C
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| 18 |
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HETATM 18 N 1N1 B 600 7.029 5.669 23.330 1.00 49.62 N
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| 19 |
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HETATM 19 C 1N1 B 600 8.116 5.934 22.568 1.00 49.42 C
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| 20 |
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HETATM 20 N1 1N1 B 600 9.072 4.985 22.407 1.00 49.73 N
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| 21 |
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HETATM 21 S 1N1 B 600 8.347 7.464 21.765 1.00 46.44 S
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| 22 |
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HETATM 22 N2 1N1 B 600 11.583 7.160 19.595 1.00 54.74 N
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| 23 |
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HETATM 23 C4 1N1 B 600 12.505 7.853 18.885 1.00 52.69 C
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| 24 |
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HETATM 24 C5 1N1 B 600 12.293 8.071 17.476 1.00 54.42 C
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| 25 |
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HETATM 25 C6 1N1 B 600 13.050 8.959 16.738 1.00 49.21 C
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| 26 |
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HETATM 26 CL 1N1 B 600 10.989 7.116 16.767 1.00 83.85 CL
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| 27 |
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HETATM 27 O 1N1 B 600 10.469 8.979 20.310 1.00 66.89 O
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| 28 |
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HETATM 28 N3 1N1 B 600 4.194 8.472 24.331 1.00 57.73 N
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| 29 |
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HETATM 29 N4 1N1 B 600 6.137 7.882 23.127 1.00 52.67 N
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| 30 |
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HETATM 30 N5 1N1 B 600 3.017 6.920 25.714 1.00 65.20 N
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| 31 |
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HETATM 31 C17 1N1 B 600 0.998 7.733 26.610 1.00 73.47 C
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| 32 |
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HETATM 32 C18 1N1 B 600 1.789 5.424 27.186 1.00 73.30 C
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| 33 |
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HETATM 33 O1 1N1 B 600 1.099 6.075 30.650 1.00 86.18 O
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| 34 |
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CONECT 1 2 20
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| 35 |
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CONECT 2 3 21
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| 36 |
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CONECT 3 22 27
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| 37 |
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CONECT 4 16 31 32
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| 38 |
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CONECT 5 6 25
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| 39 |
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CONECT 6 7
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CONECT 7 8 23
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| 41 |
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CONECT 9 10 18 29
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| 42 |
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CONECT 10 11
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CONECT 11 28 30
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| 44 |
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CONECT 12 13 28 29
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| 45 |
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CONECT 14 30 31
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| 46 |
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CONECT 15 30 32
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| 47 |
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CONECT 16 17
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| 48 |
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CONECT 17 33
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| 49 |
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CONECT 18 19
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| 50 |
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CONECT 19 20 21
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CONECT 22 23
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CONECT 23 24
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| 53 |
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CONECT 24 25 26
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| 54 |
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END
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crossdocked_test/ABL2_HUMAN_274_551_0/4xli_B_rec.pdb
ADDED
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The diff for this file is too large to render.
See raw diff
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crossdocked_test/ACE_HUMAN_650_1230_0/2iux_nxa_lig.pdb
ADDED
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@@ -0,0 +1,15 @@
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| 1 |
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HETATM 1 N NXA A1624 14.906 -4.897 -24.931 1.00 30.34 N
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| 2 |
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HETATM 2 CA NXA A1624 13.619 -4.701 -25.683 1.00 29.00 C
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| 3 |
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HETATM 3 C NXA A1624 12.485 -5.755 -25.732 1.00 28.63 C
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| 4 |
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HETATM 4 O NXA A1624 12.782 -6.825 -25.067 1.00 28.23 O
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| 5 |
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HETATM 5 CB NXA A1624 14.098 -4.473 -27.107 1.00 28.74 C
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| 6 |
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HETATM 6 OD1 NXA A1624 13.717 -5.131 -22.853 1.00 31.96 O
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| 7 |
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HETATM 7 OD2 NXA A1624 16.023 -5.264 -23.054 1.00 32.09 O
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| 8 |
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HETATM 8 C1 NXA A1624 14.811 -5.101 -23.555 1.00 32.01 C
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| 9 |
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HETATM 9 OXT NXA A1624 11.334 -5.848 -26.265 1.00 28.83 O
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CONECT 1 2 8
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| 11 |
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CONECT 2 3 5
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CONECT 3 4 9
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CONECT 6 8
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CONECT 7 8
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END
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crossdocked_test/ACE_HUMAN_650_1230_0/3l3n_A_rec.pdb
ADDED
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The diff for this file is too large to render.
See raw diff
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crossdocked_test/AK1BA_HUMAN_1_316_0/4gq0_qap_lig.pdb
ADDED
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| 1 |
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HETATM 1 C1 QAP A 401 3.853 23.455 -8.399 1.00 46.55 C
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| 2 |
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HETATM 2 O1 QAP A 401 2.373 24.595 -6.837 1.00 55.65 O
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| 3 |
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HETATM 3 C2 QAP A 401 4.200 22.136 -7.745 1.00 55.29 C
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| 4 |
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HETATM 4 O2 QAP A 401 -4.260 24.545 -3.992 1.00 31.11 O
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| 5 |
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HETATM 5 C3 QAP A 401 3.701 24.626 -7.432 1.00 45.98 C
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| 6 |
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HETATM 6 O3 QAP A 401 -4.754 26.354 -1.951 1.00 24.95 O
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| 7 |
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HETATM 7 C4 QAP A 401 3.474 21.661 -6.662 1.00 53.29 C
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| 8 |
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HETATM 8 O4 QAP A 401 2.807 26.505 -5.756 1.00 47.13 O
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| 9 |
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HETATM 9 C5 QAP A 401 5.249 21.362 -8.216 1.00 55.76 C
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| 10 |
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HETATM 10 C6 QAP A 401 -1.132 26.461 -4.002 1.00 37.04 C
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| 11 |
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HETATM 11 C7 QAP A 401 3.785 20.448 -6.072 1.00 57.56 C
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| 12 |
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HETATM 12 C8 QAP A 401 5.560 20.147 -7.625 1.00 52.97 C
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| 13 |
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HETATM 13 C9 QAP A 401 4.828 19.689 -6.555 1.00 45.91 C
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| 14 |
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HETATM 14 C10 QAP A 401 -2.096 25.468 -4.305 1.00 35.65 C
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| 15 |
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HETATM 15 C11 QAP A 401 -1.447 27.421 -3.054 1.00 32.18 C
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| 16 |
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HETATM 16 C12 QAP A 401 0.191 26.422 -4.628 1.00 37.98 C
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| 17 |
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HETATM 17 C13 QAP A 401 -3.306 25.464 -3.646 1.00 32.99 C
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| 18 |
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HETATM 18 C14 QAP A 401 2.037 25.609 -6.008 1.00 47.80 C
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| 19 |
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HETATM 19 C15 QAP A 401 -3.597 26.414 -2.663 1.00 29.02 C
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| 20 |
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HETATM 20 C16 QAP A 401 -2.653 27.408 -2.384 1.00 26.98 C
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| 21 |
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HETATM 21 C17 QAP A 401 0.669 25.509 -5.469 1.00 45.68 C
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| 22 |
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CONECT 1 3 5
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| 23 |
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CONECT 2 5 18
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| 24 |
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CONECT 3 7 9
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| 25 |
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CONECT 4 17
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| 26 |
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CONECT 6 19
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| 27 |
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CONECT 7 11
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| 28 |
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CONECT 8 18
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| 29 |
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CONECT 9 12
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| 30 |
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CONECT 10 14 15 16
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| 31 |
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CONECT 11 13
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| 32 |
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CONECT 12 13
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| 33 |
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CONECT 14 17
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| 34 |
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CONECT 15 20
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| 35 |
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CONECT 16 21
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| 36 |
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CONECT 17 19
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| 37 |
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CONECT 18 21
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| 38 |
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CONECT 19 20
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| 39 |
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END
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crossdocked_test/AK1BA_HUMAN_1_316_0/5liu_X_rec.pdb
ADDED
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The diff for this file is too large to render.
See raw diff
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crossdocked_test/AKT1_HUMAN_1_137_0/3o96_A_rec.pdb
ADDED
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The diff for this file is too large to render.
See raw diff
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crossdocked_test/AKT1_HUMAN_1_137_0/3o96_iqo_lig.pdb
ADDED
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| 1 |
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HETATM 1 C4 IQO A 444 27.447 41.083 19.823 1.00 49.29 C
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| 2 |
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HETATM 2 C6 IQO A 444 25.748 40.280 21.334 1.00 51.27 C
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| 3 |
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HETATM 3 C7 IQO A 444 24.978 41.477 21.148 1.00 52.00 C
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| 4 |
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HETATM 4 C8 IQO A 444 25.468 42.489 20.278 1.00 51.00 C
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| 5 |
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HETATM 5 C13 IQO A 444 29.453 41.484 18.335 1.00 41.87 C
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| 6 |
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HETATM 6 C15 IQO A 444 30.581 41.619 16.095 1.00 40.37 C
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| 7 |
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HETATM 7 C17 IQO A 444 33.768 43.717 16.096 1.00 37.57 C
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| 8 |
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HETATM 8 C20 IQO A 444 36.307 44.616 16.832 1.00 39.79 C
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| 9 |
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HETATM 9 C21 IQO A 444 35.274 45.527 16.542 1.00 39.87 C
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| 10 |
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HETATM 10 C22 IQO A 444 34.029 45.075 16.178 1.00 37.75 C
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| 11 |
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HETATM 11 C24 IQO A 444 38.414 45.985 16.310 1.00 39.01 C
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| 12 |
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HETATM 12 C28 IQO A 444 39.804 44.887 20.082 1.00 43.34 C
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| 13 |
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HETATM 13 C1 IQO A 444 28.951 39.416 19.809 1.00 48.60 C
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| 14 |
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HETATM 14 N2 IQO A 444 27.907 39.066 20.660 1.00 49.76 N
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| 15 |
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HETATM 15 C3 IQO A 444 26.992 40.130 20.640 1.00 50.03 C
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| 16 |
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HETATM 16 N5 IQO A 444 28.666 40.680 19.282 1.00 47.72 N
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| 17 |
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HETATM 17 C9 IQO A 444 26.712 42.293 19.606 1.00 49.28 C
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| 18 |
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HETATM 18 O10 IQO A 444 29.950 38.731 19.562 1.00 48.95 O
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| 19 |
+
HETATM 19 C11 IQO A 444 31.349 43.154 17.931 1.00 39.21 C
|
| 20 |
+
HETATM 20 C12 IQO A 444 30.609 42.269 18.974 1.00 40.52 C
|
| 21 |
+
HETATM 21 C14 IQO A 444 29.905 40.705 17.113 1.00 39.97 C
|
| 22 |
+
HETATM 22 C16 IQO A 444 32.388 43.237 15.674 1.00 38.32 C
|
| 23 |
+
HETATM 23 C18 IQO A 444 34.792 42.780 16.387 1.00 38.23 C
|
| 24 |
+
HETATM 24 C19 IQO A 444 36.060 43.235 16.756 1.00 38.83 C
|
| 25 |
+
HETATM 25 N23 IQO A 444 39.624 46.433 16.725 1.00 42.14 N
|
| 26 |
+
HETATM 26 C25 IQO A 444 37.603 45.102 17.212 1.00 39.93 C
|
| 27 |
+
HETATM 27 N26 IQO A 444 38.086 44.763 18.430 1.00 41.83 N
|
| 28 |
+
HETATM 28 C27 IQO A 444 39.300 45.234 18.809 1.00 41.41 C
|
| 29 |
+
HETATM 29 C29 IQO A 444 41.055 45.379 20.482 1.00 44.13 C
|
| 30 |
+
HETATM 30 C30 IQO A 444 41.792 46.173 19.676 1.00 43.33 C
|
| 31 |
+
HETATM 31 C31 IQO A 444 41.322 46.539 18.393 1.00 42.71 C
|
| 32 |
+
HETATM 32 C32 IQO A 444 40.071 46.071 17.956 1.00 41.48 C
|
| 33 |
+
HETATM 33 C33 IQO A 444 42.915 45.930 21.443 1.00 44.84 C
|
| 34 |
+
HETATM 34 N34 IQO A 444 41.790 45.220 21.640 1.00 43.45 N
|
| 35 |
+
HETATM 35 N35 IQO A 444 42.995 46.549 20.258 1.00 43.35 N
|
| 36 |
+
HETATM 36 C36 IQO A 444 37.928 46.405 14.959 1.00 35.42 C
|
| 37 |
+
HETATM 37 C37 IQO A 444 37.949 47.813 14.592 1.00 30.98 C
|
| 38 |
+
HETATM 38 C38 IQO A 444 37.492 48.224 13.311 1.00 28.95 C
|
| 39 |
+
HETATM 39 C39 IQO A 444 37.011 47.259 12.380 1.00 31.15 C
|
| 40 |
+
HETATM 40 C40 IQO A 444 36.985 45.855 12.733 1.00 31.96 C
|
| 41 |
+
HETATM 41 C41 IQO A 444 37.443 45.432 14.013 1.00 32.11 C
|
| 42 |
+
HETATM 42 N42 IQO A 444 31.718 42.394 16.687 1.00 39.34 N
|
| 43 |
+
CONECT 1 15 16 17
|
| 44 |
+
CONECT 2 3 15
|
| 45 |
+
CONECT 3 4
|
| 46 |
+
CONECT 4 17
|
| 47 |
+
CONECT 5 16 20 21
|
| 48 |
+
CONECT 6 21 42
|
| 49 |
+
CONECT 7 10 22 23
|
| 50 |
+
CONECT 8 9 24 26
|
| 51 |
+
CONECT 9 10
|
| 52 |
+
CONECT 11 25 26 36
|
| 53 |
+
CONECT 12 28 29
|
| 54 |
+
CONECT 13 14 16 18
|
| 55 |
+
CONECT 14 15
|
| 56 |
+
CONECT 19 20 42
|
| 57 |
+
CONECT 22 42
|
| 58 |
+
CONECT 23 24
|
| 59 |
+
CONECT 25 32
|
| 60 |
+
CONECT 26 27
|
| 61 |
+
CONECT 27 28
|
| 62 |
+
CONECT 28 32
|
| 63 |
+
CONECT 29 30 34
|
| 64 |
+
CONECT 30 31 35
|
| 65 |
+
CONECT 31 32
|
| 66 |
+
CONECT 33 34 35
|
| 67 |
+
CONECT 36 37 41
|
| 68 |
+
CONECT 37 38
|
| 69 |
+
CONECT 38 39
|
| 70 |
+
CONECT 39 40
|
| 71 |
+
CONECT 40 41
|
| 72 |
+
END
|
crossdocked_test/AROE_THET8_1_263_0/2cy0_A_rec.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
crossdocked_test/AROE_THET8_1_263_0/2d5c_skm_lig.pdb
ADDED
|
@@ -0,0 +1,21 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
HETATM 1 O12 SKM A 301 24.200 13.467 18.313 1.00 33.18 O
|
| 2 |
+
HETATM 2 C8 SKM A 301 25.340 14.178 18.818 1.00 35.91 C
|
| 3 |
+
HETATM 3 C6 SKM A 301 25.396 14.036 20.364 1.00 34.81 C
|
| 4 |
+
HETATM 4 O7 SKM A 301 24.195 14.564 20.923 1.00 29.00 O
|
| 5 |
+
HETATM 5 C5 SKM A 301 26.612 14.796 20.954 1.00 34.69 C
|
| 6 |
+
HETATM 6 C4 SKM A 301 27.869 14.682 20.090 1.00 42.15 C
|
| 7 |
+
HETATM 7 C1 SKM A 301 29.147 15.178 20.663 1.00 44.77 C
|
| 8 |
+
HETATM 8 O2 SKM A 301 29.163 15.697 21.906 1.00 36.55 O
|
| 9 |
+
HETATM 9 O3 SKM A 301 30.186 15.118 20.020 1.00 46.76 O
|
| 10 |
+
HETATM 10 C10 SKM A 301 27.875 14.164 18.858 1.00 38.77 C
|
| 11 |
+
HETATM 11 C9 SKM A 301 26.642 13.617 18.170 1.00 39.36 C
|
| 12 |
+
HETATM 12 O11 SKM A 301 26.654 12.185 18.284 1.00 40.58 O
|
| 13 |
+
CONECT 1 2
|
| 14 |
+
CONECT 2 3 11
|
| 15 |
+
CONECT 3 4 5
|
| 16 |
+
CONECT 5 6
|
| 17 |
+
CONECT 6 7 10
|
| 18 |
+
CONECT 7 8 9
|
| 19 |
+
CONECT 10 11
|
| 20 |
+
CONECT 11 12
|
| 21 |
+
END
|
crossdocked_test/ATS5_HUMAN_262_480_0/3hy9_B_rec.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
crossdocked_test/ATS5_HUMAN_262_480_0/3hyg_099_lig.pdb
ADDED
|
@@ -0,0 +1,45 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
HETATM 1 C4 099 B 801 13.369 7.478 -10.124 1.00 17.94 C
|
| 2 |
+
HETATM 2 C5 099 B 801 15.364 5.783 -9.164 1.00 16.05 C
|
| 3 |
+
HETATM 3 C6 099 B 801 12.279 3.536 -2.710 1.00 10.03 C
|
| 4 |
+
HETATM 4 C7 099 B 801 10.194 2.704 -3.529 1.00 10.61 C
|
| 5 |
+
HETATM 5 C8 099 B 801 12.273 1.883 -4.416 1.00 8.52 C
|
| 6 |
+
HETATM 6 C10 099 B 801 14.465 2.707 -3.552 1.00 10.43 C
|
| 7 |
+
HETATM 7 C13 099 B 801 10.901 1.899 -4.387 1.00 8.73 C
|
| 8 |
+
HETATM 8 C15 099 B 801 14.356 6.238 -8.354 1.00 15.93 C
|
| 9 |
+
HETATM 9 C17 099 B 801 14.843 4.404 -5.251 1.00 10.72 C
|
| 10 |
+
HETATM 10 C20 099 B 801 15.120 2.980 -4.888 1.00 8.55 C
|
| 11 |
+
HETATM 11 C1 099 B 801 14.374 7.030 -10.955 1.00 17.36 C
|
| 12 |
+
HETATM 12 C2 099 B 801 15.360 6.189 -10.485 1.00 19.35 C
|
| 13 |
+
HETATM 13 C3 099 B 801 10.897 3.536 -2.681 1.00 12.45 C
|
| 14 |
+
HETATM 14 C9 099 B 801 12.400 7.431 -7.751 1.00 18.34 C
|
| 15 |
+
HETATM 15 C11 099 B 801 16.630 2.830 -4.790 1.00 10.01 C
|
| 16 |
+
HETATM 16 C12 099 B 801 12.972 2.712 -3.566 1.00 8.04 C
|
| 17 |
+
HETATM 17 C14 099 B 801 13.377 7.075 -8.808 1.00 17.51 C
|
| 18 |
+
HETATM 18 C16 099 B 801 16.956 1.407 -4.470 1.00 8.87 C
|
| 19 |
+
HETATM 19 C18 099 B 801 12.794 6.511 -6.599 1.00 16.32 C
|
| 20 |
+
HETATM 20 C19 099 B 801 14.169 5.947 -6.918 1.00 15.19 C
|
| 21 |
+
HETATM 21 N21 099 B 801 17.486 1.268 -3.219 1.00 11.89 N
|
| 22 |
+
HETATM 22 N22 099 B 801 14.355 4.580 -6.514 1.00 10.05 N
|
| 23 |
+
HETATM 23 O23 099 B 801 10.229 1.055 -5.239 1.00 12.50 O
|
| 24 |
+
HETATM 24 O24 099 B 801 11.883 5.420 -6.472 1.00 19.10 O
|
| 25 |
+
HETATM 25 O25 099 B 801 17.558 -0.056 -2.758 1.00 10.27 O
|
| 26 |
+
HETATM 26 O26 099 B 801 16.768 0.479 -5.236 1.00 11.52 O
|
| 27 |
+
HETATM 27 O27 099 B 801 15.044 5.327 -4.474 1.00 9.94 O
|
| 28 |
+
CONECT 1 11 17
|
| 29 |
+
CONECT 2 8 12
|
| 30 |
+
CONECT 3 13 16
|
| 31 |
+
CONECT 4 7 13
|
| 32 |
+
CONECT 5 7 16
|
| 33 |
+
CONECT 6 10 16
|
| 34 |
+
CONECT 7 23
|
| 35 |
+
CONECT 8 17 20
|
| 36 |
+
CONECT 9 10 22 27
|
| 37 |
+
CONECT 10 15
|
| 38 |
+
CONECT 11 12
|
| 39 |
+
CONECT 14 17 19
|
| 40 |
+
CONECT 15 18
|
| 41 |
+
CONECT 18 21 26
|
| 42 |
+
CONECT 19 20 24
|
| 43 |
+
CONECT 20 22
|
| 44 |
+
CONECT 21 25
|
| 45 |
+
END
|
crossdocked_test/BACE2_HUMAN_76_460_0/2ewy_dbo_lig.pdb
ADDED
|
@@ -0,0 +1,70 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
HETATM 1 N1 DBO A1001 6.391 22.538 15.719 1.00 12.00 N
|
| 2 |
+
HETATM 2 C3 DBO A1001 6.383 23.897 16.359 1.00 12.00 C
|
| 3 |
+
HETATM 3 C5 DBO A1001 7.624 24.718 16.003 1.00 12.00 C
|
| 4 |
+
HETATM 4 O7 DBO A1001 7.581 25.949 16.615 1.00 12.00 O
|
| 5 |
+
HETATM 5 C9 DBO A1001 7.733 24.981 14.530 1.00 12.00 C
|
| 6 |
+
HETATM 6 N12 DBO A1001 8.906 25.773 14.206 1.00 12.00 N
|
| 7 |
+
HETATM 7 C14 DBO A1001 8.823 26.674 13.034 1.00 12.00 C
|
| 8 |
+
HETATM 8 C17 DBO A1001 7.524 27.515 12.866 1.00 12.00 C
|
| 9 |
+
HETATM 9 C18 DBO A1001 7.064 28.571 13.878 1.00 12.00 C
|
| 10 |
+
HETATM 10 C20 DBO A1001 5.792 29.371 13.673 1.00 12.00 C
|
| 11 |
+
HETATM 11 C21 DBO A1001 4.952 29.108 12.420 1.00 12.00 C
|
| 12 |
+
HETATM 12 C23 DBO A1001 5.402 28.053 11.400 1.00 12.00 C
|
| 13 |
+
HETATM 13 C25 DBO A1001 6.680 27.267 11.629 1.00 12.00 C
|
| 14 |
+
HETATM 14 C27 DBO A1001 5.370 30.430 14.726 1.00 12.00 C
|
| 15 |
+
HETATM 15 C31 DBO A1001 6.222 23.618 17.847 1.00 12.00 C
|
| 16 |
+
HETATM 16 C34 DBO A1001 4.965 22.809 18.227 1.00 12.00 C
|
| 17 |
+
HETATM 17 C35 DBO A1001 5.091 21.709 19.232 1.00 12.00 C
|
| 18 |
+
HETATM 18 C37 DBO A1001 3.879 20.884 19.642 1.00 12.00 C
|
| 19 |
+
HETATM 19 C39 DBO A1001 2.542 21.193 19.014 1.00 12.00 C
|
| 20 |
+
HETATM 20 C41 DBO A1001 2.418 22.295 18.009 1.00 12.00 C
|
| 21 |
+
HETATM 21 C43 DBO A1001 3.588 23.085 17.619 1.00 12.00 C
|
| 22 |
+
HETATM 22 C45 DBO A1001 5.687 22.159 14.569 1.00 12.00 C
|
| 23 |
+
HETATM 23 O46 DBO A1001 4.944 22.934 13.917 1.00 12.00 O
|
| 24 |
+
HETATM 24 C47 DBO A1001 5.783 20.806 14.054 1.00 12.00 C
|
| 25 |
+
HETATM 25 C48 DBO A1001 6.157 20.665 12.716 1.00 12.00 C
|
| 26 |
+
HETATM 26 C50 DBO A1001 6.316 19.378 11.956 1.00 12.00 C
|
| 27 |
+
HETATM 27 C51 DBO A1001 6.873 18.109 12.634 1.00 12.00 C
|
| 28 |
+
HETATM 28 C52 DBO A1001 7.021 16.864 11.874 1.00 12.00 C
|
| 29 |
+
HETATM 29 C54 DBO A1001 6.632 16.840 10.460 1.00 12.00 C
|
| 30 |
+
HETATM 30 C56 DBO A1001 6.086 18.081 9.793 1.00 12.00 C
|
| 31 |
+
HETATM 31 C58 DBO A1001 5.932 19.353 10.556 1.00 12.00 C
|
| 32 |
+
HETATM 32 O60 DBO A1001 7.255 18.132 13.999 1.00 12.00 O
|
| 33 |
+
HETATM 33 C61 DBO A1001 6.242 18.249 14.928 1.00 12.00 C
|
| 34 |
+
HETATM 34 C62 DBO A1001 5.447 19.559 15.032 1.00 12.00 C
|
| 35 |
+
HETATM 35 C63 DBO A1001 4.361 19.592 16.079 1.00 12.00 C
|
| 36 |
+
HETATM 36 C65 DBO A1001 4.082 18.386 16.973 1.00 12.00 C
|
| 37 |
+
HETATM 37 C67 DBO A1001 4.890 17.115 16.835 1.00 12.00 C
|
| 38 |
+
HETATM 38 C69 DBO A1001 5.975 17.057 15.801 1.00 12.00 C
|
| 39 |
+
CONECT 1 2 22
|
| 40 |
+
CONECT 2 3 15
|
| 41 |
+
CONECT 3 4 5
|
| 42 |
+
CONECT 5 6
|
| 43 |
+
CONECT 6 7
|
| 44 |
+
CONECT 7 8
|
| 45 |
+
CONECT 8 9 13
|
| 46 |
+
CONECT 9 10
|
| 47 |
+
CONECT 10 11 14
|
| 48 |
+
CONECT 11 12
|
| 49 |
+
CONECT 12 13
|
| 50 |
+
CONECT 15 16
|
| 51 |
+
CONECT 16 17 21
|
| 52 |
+
CONECT 17 18
|
| 53 |
+
CONECT 18 19
|
| 54 |
+
CONECT 19 20
|
| 55 |
+
CONECT 20 21
|
| 56 |
+
CONECT 22 23 24
|
| 57 |
+
CONECT 24 25 34
|
| 58 |
+
CONECT 25 26
|
| 59 |
+
CONECT 26 27 31
|
| 60 |
+
CONECT 27 28 32
|
| 61 |
+
CONECT 28 29
|
| 62 |
+
CONECT 29 30
|
| 63 |
+
CONECT 30 31
|
| 64 |
+
CONECT 32 33
|
| 65 |
+
CONECT 33 34 38
|
| 66 |
+
CONECT 34 35
|
| 67 |
+
CONECT 35 36
|
| 68 |
+
CONECT 36 37
|
| 69 |
+
CONECT 37 38
|
| 70 |
+
END
|
crossdocked_test/BACE2_HUMAN_76_460_0/4bel_A_rec.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
crossdocked_test/BAPA_SPHXN_30_402_0/3nfb_A_rec.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
crossdocked_test/BAPA_SPHXN_30_402_0/3nfb_oae_lig.pdb
ADDED
|
@@ -0,0 +1,54 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
COMPND OAE
|
| 2 |
+
AUTHOR GENERATED BY OPEN BABEL 3.1.1
|
| 3 |
+
HETATM 1 O UNL 1 35.386 -35.742 4.438 1.00 0.00 O
|
| 4 |
+
HETATM 2 C UNL 1 35.901 -40.322 6.612 1.00 0.00 C
|
| 5 |
+
HETATM 3 N UNL 1 34.396 -35.401 7.825 1.00 0.00 N
|
| 6 |
+
HETATM 4 O UNL 1 35.181 -39.857 3.618 1.00 0.00 O
|
| 7 |
+
HETATM 5 S UNL 1 34.336 -38.537 7.724 1.00 0.00 S
|
| 8 |
+
HETATM 6 C UNL 1 34.280 -40.302 4.373 1.00 0.00 C
|
| 9 |
+
HETATM 7 N UNL 1 35.408 -32.802 10.245 1.00 0.00 N
|
| 10 |
+
HETATM 8 OXT UNL 1 33.664 -41.344 4.021 1.00 0.00 O
|
| 11 |
+
HETATM 9 C UNL 1 35.260 -34.489 8.505 1.00 0.00 C
|
| 12 |
+
HETATM 10 N UNL 1 34.128 -38.057 5.169 1.00 0.00 N
|
| 13 |
+
HETATM 11 O UNL 1 36.341 -34.139 8.056 1.00 0.00 O
|
| 14 |
+
HETATM 12 CA UNL 1 34.787 -34.084 9.886 1.00 0.00 C
|
| 15 |
+
HETATM 13 OXT UNL 1 34.283 -34.218 5.523 1.00 0.00 O
|
| 16 |
+
HETATM 14 C UNL 1 35.095 -35.248 10.839 1.00 0.00 C
|
| 17 |
+
HETATM 15 C UNL 1 34.440 -39.929 6.784 1.00 0.00 C
|
| 18 |
+
HETATM 16 C UNL 1 36.398 -35.450 11.291 1.00 0.00 C
|
| 19 |
+
HETATM 17 C UNL 1 36.670 -36.534 12.120 1.00 0.00 C
|
| 20 |
+
HETATM 18 C UNL 1 35.652 -37.408 12.490 1.00 0.00 C
|
| 21 |
+
HETATM 19 C UNL 1 34.353 -37.213 12.034 1.00 0.00 C
|
| 22 |
+
HETATM 20 C UNL 1 34.081 -36.131 11.201 1.00 0.00 C
|
| 23 |
+
HETATM 21 CA UNL 1 33.799 -39.569 5.402 1.00 0.00 C
|
| 24 |
+
HETATM 22 C UNL 1 33.954 -37.392 6.626 1.00 0.00 C
|
| 25 |
+
HETATM 23 CA UNL 1 34.831 -36.241 6.724 1.00 0.00 C
|
| 26 |
+
HETATM 24 C UNL 1 34.753 -35.395 5.473 1.00 0.00 C
|
| 27 |
+
HETATM 25 C UNL 1 33.668 -41.060 7.424 1.00 0.00 C
|
| 28 |
+
CONECT 1 24
|
| 29 |
+
CONECT 2 15
|
| 30 |
+
CONECT 3 9 23
|
| 31 |
+
CONECT 4 6
|
| 32 |
+
CONECT 5 15 22
|
| 33 |
+
CONECT 6 4 21 8 8
|
| 34 |
+
CONECT 7 12
|
| 35 |
+
CONECT 8 6 6
|
| 36 |
+
CONECT 9 3 12 11 11
|
| 37 |
+
CONECT 10 22 21
|
| 38 |
+
CONECT 11 9 9
|
| 39 |
+
CONECT 12 7 9 14
|
| 40 |
+
CONECT 13 24 24
|
| 41 |
+
CONECT 14 12 16 16 20
|
| 42 |
+
CONECT 15 2 5 25 21
|
| 43 |
+
CONECT 16 14 14 17
|
| 44 |
+
CONECT 17 16 18 18
|
| 45 |
+
CONECT 18 17 17 19
|
| 46 |
+
CONECT 19 18 20 20
|
| 47 |
+
CONECT 20 14 19 19
|
| 48 |
+
CONECT 21 6 10 15
|
| 49 |
+
CONECT 22 5 10 23
|
| 50 |
+
CONECT 23 3 22 24
|
| 51 |
+
CONECT 24 1 13 13 23
|
| 52 |
+
CONECT 25 15
|
| 53 |
+
MASTER 0 0 0 0 0 0 0 0 25 0 25 0
|
| 54 |
+
END
|
crossdocked_test/BAZ2A_HUMAN_1795_1898_0/5mgl_7mu_lig.pdb
ADDED
|
@@ -0,0 +1,20 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
HETATM 1 C01 7MU A1901 34.018 -37.728 29.405 1.00 26.67 C
|
| 2 |
+
HETATM 2 N02 7MU A1901 34.871 -38.776 28.992 1.00 26.14 N
|
| 3 |
+
HETATM 3 C03 7MU A1901 34.349 -39.819 28.145 1.00 25.24 C
|
| 4 |
+
HETATM 4 O04 7MU A1901 33.175 -39.788 27.794 1.00 24.64 O
|
| 5 |
+
HETATM 5 C05 7MU A1901 35.277 -40.931 27.712 1.00 25.21 C
|
| 6 |
+
HETATM 6 N06 7MU A1901 36.568 -40.641 27.620 1.00 25.38 N
|
| 7 |
+
HETATM 7 C07 7MU A1901 37.467 -41.536 27.251 1.00 25.29 C
|
| 8 |
+
HETATM 8 C08 7MU A1901 37.060 -42.822 26.947 1.00 25.11 C
|
| 9 |
+
HETATM 9 C09 7MU A1901 35.694 -43.176 27.030 1.00 25.00 C
|
| 10 |
+
HETATM 10 C10 7MU A1901 34.772 -42.189 27.427 1.00 25.14 C
|
| 11 |
+
HETATM 11 CL 7MU A1901 35.175 -44.798 26.649 1.00 65.41 CL
|
| 12 |
+
CONECT 1 2
|
| 13 |
+
CONECT 2 3
|
| 14 |
+
CONECT 3 4 5
|
| 15 |
+
CONECT 5 6 10
|
| 16 |
+
CONECT 6 7
|
| 17 |
+
CONECT 7 8
|
| 18 |
+
CONECT 8 9
|
| 19 |
+
CONECT 9 10 11
|
| 20 |
+
END
|
crossdocked_test/BAZ2A_HUMAN_1795_1898_0/5mgl_A_rec.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
crossdocked_test/BGAT_HUMAN_63_353_0/5tjn_A_rec.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
crossdocked_test/BGL07_ORYSJ_25_504_0/4qlk_A_rec.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
crossdocked_test/BSD_ASPTE_1_130_0/1wn6_bst_lig.pdb
ADDED
|
@@ -0,0 +1,52 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
HETATM 1 O4 BST A1003 46.699 17.262 36.298 1.00 21.48 O
|
| 2 |
+
HETATM 2 N1 BST A1003 43.455 14.725 38.711 1.00 22.86 N
|
| 3 |
+
HETATM 3 C2 BST A1003 42.479 13.701 38.358 1.00 21.75 C
|
| 4 |
+
HETATM 4 O2 BST A1003 41.479 13.936 37.687 1.00 19.79 O
|
| 5 |
+
HETATM 5 N3 BST A1003 42.706 12.384 38.819 1.00 24.97 N
|
| 6 |
+
HETATM 6 C4 BST A1003 43.892 12.100 39.621 1.00 28.28 C
|
| 7 |
+
HETATM 7 C5 BST A1003 44.885 13.215 39.961 1.00 27.89 C
|
| 8 |
+
HETATM 8 C6 BST A1003 44.623 14.435 39.501 1.00 25.52 C
|
| 9 |
+
HETATM 9 C1' BST A1003 43.193 16.108 38.203 1.00 21.97 C
|
| 10 |
+
HETATM 10 C2' BST A1003 42.735 17.108 39.223 1.00 22.31 C
|
| 11 |
+
HETATM 11 C3' BST A1003 43.190 18.381 39.319 1.00 22.32 C
|
| 12 |
+
HETATM 12 C4' BST A1003 44.298 18.723 38.238 1.00 20.30 C
|
| 13 |
+
HETATM 13 C5' BST A1003 44.365 17.780 37.000 1.00 20.76 C
|
| 14 |
+
HETATM 14 O5' BST A1003 44.428 16.462 37.543 1.00 19.47 O
|
| 15 |
+
HETATM 15 O3 BST A1003 45.453 18.587 35.004 1.00 17.74 O
|
| 16 |
+
HETATM 16 C6' BST A1003 45.632 17.791 36.140 1.00 19.14 C
|
| 17 |
+
HETATM 17 N6 BST A1003 44.142 20.103 37.756 1.00 22.96 N
|
| 18 |
+
HETATM 18 C7 BST A1003 45.060 21.162 37.699 1.00 25.71 C
|
| 19 |
+
HETATM 19 O7 BST A1003 46.223 21.007 38.099 1.00 26.91 O
|
| 20 |
+
HETATM 20 C8 BST A1003 44.542 22.481 37.122 1.00 26.71 C
|
| 21 |
+
HETATM 21 C9 BST A1003 45.345 23.745 37.538 1.00 31.39 C
|
| 22 |
+
HETATM 22 N9 BST A1003 46.764 23.747 37.149 1.00 33.94 N
|
| 23 |
+
HETATM 23 C10 BST A1003 44.693 25.039 36.953 1.00 33.86 C
|
| 24 |
+
HETATM 24 C11 BST A1003 43.765 25.779 37.960 1.00 36.00 C
|
| 25 |
+
HETATM 25 N12 BST A1003 43.025 26.915 37.394 1.00 38.97 N
|
| 26 |
+
HETATM 26 C13 BST A1003 43.732 28.198 37.287 1.00 38.90 C
|
| 27 |
+
HETATM 27 C14 BST A1003 41.678 26.758 36.952 1.00 38.94 C
|
| 28 |
+
HETATM 28 N14 BST A1003 40.871 27.939 37.042 1.00 40.59 N
|
| 29 |
+
HETATM 29 N15 BST A1003 41.129 25.678 36.491 1.00 37.84 N
|
| 30 |
+
HETATM 30 N4 BST A1003 44.687 11.065 38.875 1.00 29.33 N
|
| 31 |
+
HETATM 31 O6 BST A1003 43.361 11.525 40.798 1.00 32.94 O
|
| 32 |
+
CONECT 1 16
|
| 33 |
+
CONECT 2 3 8 9
|
| 34 |
+
CONECT 3 4 5
|
| 35 |
+
CONECT 5 6
|
| 36 |
+
CONECT 6 7 30 31
|
| 37 |
+
CONECT 7 8
|
| 38 |
+
CONECT 9 10 14
|
| 39 |
+
CONECT 10 11
|
| 40 |
+
CONECT 11 12
|
| 41 |
+
CONECT 12 13 17
|
| 42 |
+
CONECT 13 14 16
|
| 43 |
+
CONECT 15 16
|
| 44 |
+
CONECT 17 18
|
| 45 |
+
CONECT 18 19 20
|
| 46 |
+
CONECT 20 21
|
| 47 |
+
CONECT 21 22 23
|
| 48 |
+
CONECT 23 24
|
| 49 |
+
CONECT 24 25
|
| 50 |
+
CONECT 25 26 27
|
| 51 |
+
CONECT 27 28 29
|
| 52 |
+
END
|
crossdocked_test/BSD_ASPTE_1_130_0/2z3h_A_rec.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
crossdocked_test/BTRN_BACCI_2_250_0/4m7t_A_rec.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
crossdocked_test/BTRN_BACCI_2_250_0/4m7t_sam_lig.pdb
ADDED
|
@@ -0,0 +1,48 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
HETATM 1 N SAM A 503 3.167 -11.742 11.827 1.00 16.23 N
|
| 2 |
+
HETATM 2 CA SAM A 503 2.439 -10.536 12.183 1.00 20.21 C
|
| 3 |
+
HETATM 3 C SAM A 503 3.300 -9.544 12.953 1.00 19.55 C
|
| 4 |
+
HETATM 4 O SAM A 503 4.406 -9.874 13.401 1.00 19.00 O
|
| 5 |
+
HETATM 5 OXT SAM A 503 2.908 -8.385 13.137 1.00 17.50 O
|
| 6 |
+
HETATM 6 CB SAM A 503 1.191 -10.916 12.979 1.00 17.09 C
|
| 7 |
+
HETATM 7 CG SAM A 503 1.456 -11.919 14.130 1.00 26.39 C
|
| 8 |
+
HETATM 8 SD SAM A 503 2.377 -11.488 15.659 1.00 24.77 S
|
| 9 |
+
HETATM 9 CE SAM A 503 2.297 -13.134 16.389 1.00 25.60 C
|
| 10 |
+
HETATM 10 C5' SAM A 503 1.058 -10.569 16.514 1.00 18.04 C
|
| 11 |
+
HETATM 11 C4' SAM A 503 1.625 -9.346 17.229 1.00 20.14 C
|
| 12 |
+
HETATM 12 O4' SAM A 503 2.378 -9.800 18.332 1.00 19.96 O
|
| 13 |
+
HETATM 13 C3' SAM A 503 2.586 -8.529 16.373 1.00 20.04 C
|
| 14 |
+
HETATM 14 O3' SAM A 503 2.317 -7.162 16.630 1.00 18.42 O
|
| 15 |
+
HETATM 15 C2' SAM A 503 3.963 -8.871 16.919 1.00 16.94 C
|
| 16 |
+
HETATM 16 O2' SAM A 503 4.844 -7.787 16.791 1.00 17.81 O
|
| 17 |
+
HETATM 17 C1' SAM A 503 3.655 -9.169 18.376 1.00 20.13 C
|
| 18 |
+
HETATM 18 N9 SAM A 503 4.551 -10.172 18.966 1.00 17.85 N
|
| 19 |
+
HETATM 19 C8 SAM A 503 5.358 -11.078 18.330 1.00 18.72 C
|
| 20 |
+
HETATM 20 N7 SAM A 503 5.963 -11.824 19.272 1.00 19.68 N
|
| 21 |
+
HETATM 21 C5 SAM A 503 5.549 -11.416 20.491 1.00 18.76 C
|
| 22 |
+
HETATM 22 C6 SAM A 503 5.859 -11.826 21.785 1.00 19.91 C
|
| 23 |
+
HETATM 23 N6 SAM A 503 6.712 -12.820 21.987 1.00 19.42 N
|
| 24 |
+
HETATM 24 N1 SAM A 503 5.250 -11.197 22.850 1.00 20.90 N
|
| 25 |
+
HETATM 25 C2 SAM A 503 4.363 -10.162 22.639 1.00 19.26 C
|
| 26 |
+
HETATM 26 N3 SAM A 503 4.074 -9.751 21.356 1.00 21.02 N
|
| 27 |
+
HETATM 27 C4 SAM A 503 4.669 -10.372 20.310 1.00 19.59 C
|
| 28 |
+
CONECT 1 2
|
| 29 |
+
CONECT 2 3 6
|
| 30 |
+
CONECT 3 4 5
|
| 31 |
+
CONECT 6 7
|
| 32 |
+
CONECT 7 8
|
| 33 |
+
CONECT 8 9 10
|
| 34 |
+
CONECT 10 11
|
| 35 |
+
CONECT 11 12 13
|
| 36 |
+
CONECT 12 17
|
| 37 |
+
CONECT 13 14 15
|
| 38 |
+
CONECT 15 16 17
|
| 39 |
+
CONECT 17 18
|
| 40 |
+
CONECT 18 19 27
|
| 41 |
+
CONECT 19 20
|
| 42 |
+
CONECT 20 21
|
| 43 |
+
CONECT 21 22 27
|
| 44 |
+
CONECT 22 23 24
|
| 45 |
+
CONECT 24 25
|
| 46 |
+
CONECT 25 26
|
| 47 |
+
CONECT 26 27
|
| 48 |
+
END
|
crossdocked_test/CAT_ECOLX_1_219_0/3u9f_C_rec.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
crossdocked_test/CAT_ECOLX_1_219_0/3u9f_clm_lig.pdb
ADDED
|
@@ -0,0 +1,33 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
HETATM 1 C1 CLM C 221 3.845 -11.106 -13.043 1.00 70.52 C
|
| 2 |
+
HETATM 2 CL1 CLM C 221 4.977 -12.215 -12.192 1.00 70.98 CL
|
| 3 |
+
HETATM 3 CL2 CLM C 221 2.131 -11.394 -12.589 1.00 73.13 CL
|
| 4 |
+
HETATM 4 C2 CLM C 221 4.221 -9.678 -12.764 1.00 69.12 C
|
| 5 |
+
HETATM 5 O2 CLM C 221 3.493 -8.773 -13.138 1.00 69.60 O
|
| 6 |
+
HETATM 6 N2 CLM C 221 5.368 -9.497 -12.112 1.00 66.76 N
|
| 7 |
+
HETATM 7 C3 CLM C 221 5.776 -8.238 -11.524 1.00 64.96 C
|
| 8 |
+
HETATM 8 C4 CLM C 221 7.174 -7.900 -12.037 1.00 64.84 C
|
| 9 |
+
HETATM 9 O4 CLM C 221 7.513 -6.544 -11.735 1.00 65.39 O
|
| 10 |
+
HETATM 10 C5 CLM C 221 5.718 -8.351 -9.999 1.00 63.51 C
|
| 11 |
+
HETATM 11 O5 CLM C 221 6.459 -9.508 -9.582 1.00 63.24 O
|
| 12 |
+
HETATM 12 C6 CLM C 221 4.315 -8.462 -9.517 1.00 63.00 C
|
| 13 |
+
HETATM 13 C7 CLM C 221 3.418 -7.397 -9.678 1.00 63.41 C
|
| 14 |
+
HETATM 14 C8 CLM C 221 2.105 -7.507 -9.221 1.00 63.53 C
|
| 15 |
+
HETATM 15 C9 CLM C 221 1.689 -8.686 -8.599 1.00 63.71 C
|
| 16 |
+
HETATM 16 N9 CLM C 221 0.372 -8.811 -8.128 1.00 64.92 N
|
| 17 |
+
HETATM 17 O9A CLM C 221 -0.279 -9.828 -8.344 1.00 65.36 O
|
| 18 |
+
HETATM 18 O9B CLM C 221 -0.124 -7.896 -7.488 1.00 66.46 O
|
| 19 |
+
HETATM 19 C10 CLM C 221 2.585 -9.745 -8.433 1.00 62.85 C
|
| 20 |
+
HETATM 20 C11 CLM C 221 3.894 -9.636 -8.891 1.00 62.23 C
|
| 21 |
+
CONECT 1 2 3 4
|
| 22 |
+
CONECT 4 5 6
|
| 23 |
+
CONECT 6 7
|
| 24 |
+
CONECT 7 8 10
|
| 25 |
+
CONECT 8 9
|
| 26 |
+
CONECT 10 11 12
|
| 27 |
+
CONECT 12 13 20
|
| 28 |
+
CONECT 13 14
|
| 29 |
+
CONECT 14 15
|
| 30 |
+
CONECT 15 16 19
|
| 31 |
+
CONECT 16 17 18
|
| 32 |
+
CONECT 19 20
|
| 33 |
+
END
|
crossdocked_test/CCPR_YEAST_69_361_0/1a2g_A_rec.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
crossdocked_test/CCPR_YEAST_69_361_0/4jmv_1ly_lig.pdb
ADDED
|
@@ -0,0 +1,20 @@
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|
|
| 1 |
+
HETATM 1 CACA1LY A 302 16.617 0.827 -0.899 0.50 15.89 C
|
| 2 |
+
HETATM 2 CADA1LY A 302 16.352 1.189 -2.225 0.50 16.12 C
|
| 3 |
+
HETATM 3 CAIA1LY A 302 17.270 1.828 -2.949 0.50 16.21 C
|
| 4 |
+
HETATM 4 NAGA1LY A 302 17.285 2.284 -4.201 0.50 16.31 N
|
| 5 |
+
HETATM 5 CABA1LY A 302 18.465 2.849 -4.423 0.50 15.92 C
|
| 6 |
+
HETATM 6 CAEA1LY A 302 19.185 2.766 -3.317 0.50 16.12 C
|
| 7 |
+
HETATM 7 NAJA1LY A 302 18.438 2.131 -2.411 0.50 16.91 N
|
| 8 |
+
HETATM 8 CAFA1LY A 302 18.793 1.800 -1.108 0.50 15.75 C
|
| 9 |
+
HETATM 9 CAHA1LY A 302 17.843 1.158 -0.337 0.50 16.35 C
|
| 10 |
+
HETATM 10 NAAA1LY A 302 18.144 0.855 0.926 0.50 15.34 N
|
| 11 |
+
CONECT 1 2 9
|
| 12 |
+
CONECT 2 3
|
| 13 |
+
CONECT 3 4 7
|
| 14 |
+
CONECT 4 5
|
| 15 |
+
CONECT 5 6
|
| 16 |
+
CONECT 6 7
|
| 17 |
+
CONECT 7 8
|
| 18 |
+
CONECT 8 9
|
| 19 |
+
CONECT 9 10
|
| 20 |
+
END
|
crossdocked_test/CD38_HUMAN_44_300_0/3dzh_A_rec.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
crossdocked_test/CD38_HUMAN_44_300_0/3u4i_cvr_lig.pdb
ADDED
|
@@ -0,0 +1,57 @@
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| 1 |
+
HETATM 1 N1 CVR A 401 18.441 6.531 -27.649 1.00 65.46 N
|
| 2 |
+
HETATM 2 C2 CVR A 401 17.653 6.106 -26.632 1.00 67.98 C
|
| 3 |
+
HETATM 3 N3 CVR A 401 17.972 6.146 -25.325 1.00 70.05 N
|
| 4 |
+
HETATM 4 C4 CVR A 401 19.167 6.635 -24.905 1.00 74.52 C
|
| 5 |
+
HETATM 5 C5 CVR A 401 20.117 7.126 -25.926 1.00 65.10 C
|
| 6 |
+
HETATM 6 C6 CVR A 401 19.715 7.063 -27.349 1.00 63.39 C
|
| 7 |
+
HETATM 7 N6 CVR A 401 20.557 7.503 -28.308 1.00 68.36 N
|
| 8 |
+
HETATM 8 N7 CVR A 401 21.203 7.547 -25.262 1.00 62.81 N
|
| 9 |
+
HETATM 9 C8 CVR A 401 20.979 7.350 -23.937 1.00 66.04 C
|
| 10 |
+
HETATM 10 N9 CVR A 401 19.767 6.802 -23.716 1.00 74.42 N
|
| 11 |
+
HETATM 11 PA CVR A 401 18.306 1.925 -23.947 1.00 72.70 P
|
| 12 |
+
HETATM 12 PB CVR A 401 18.575 2.045 -26.796 1.00 64.13 P
|
| 13 |
+
HETATM 13 C1' CVR A 401 19.245 6.467 -22.356 1.00 80.96 C
|
| 14 |
+
HETATM 14 O1A CVR A 401 19.457 0.954 -24.046 1.00 78.82 O
|
| 15 |
+
HETATM 15 O1B CVR A 401 20.038 1.669 -26.673 1.00 58.14 O
|
| 16 |
+
HETATM 16 C1D CVR A 401 17.933 6.405 -28.934 1.00 56.11 C
|
| 17 |
+
HETATM 17 C2' CVR A 401 17.792 6.128 -22.282 1.00 82.10 C
|
| 18 |
+
HETATM 18 O2' CVR A 401 17.053 7.204 -22.059 1.00 83.00 O
|
| 19 |
+
HETATM 19 O2A CVR A 401 16.984 1.439 -23.418 1.00 59.37 O
|
| 20 |
+
HETATM 20 O2B CVR A 401 17.560 1.035 -27.329 1.00 46.83 O
|
| 21 |
+
HETATM 21 C2D CVR A 401 18.788 6.139 -30.154 1.00 61.12 C
|
| 22 |
+
HETATM 22 O2D CVR A 401 18.333 6.930 -31.257 1.00 58.75 O
|
| 23 |
+
HETATM 23 C3' CVR A 401 17.623 5.233 -21.331 1.00 87.64 C
|
| 24 |
+
HETATM 24 O3' CVR A 401 17.198 5.815 -20.211 1.00 88.94 O
|
| 25 |
+
HETATM 25 O3A CVR A 401 18.080 2.647 -25.382 1.00 45.22 O
|
| 26 |
+
HETATM 26 C3D CVR A 401 18.488 4.691 -30.529 1.00 57.84 C
|
| 27 |
+
HETATM 27 O3D CVR A 401 18.199 4.552 -31.932 1.00 39.98 O
|
| 28 |
+
HETATM 28 C4' CVR A 401 18.912 4.527 -21.077 1.00 86.24 C
|
| 29 |
+
HETATM 29 O4' CVR A 401 19.882 5.298 -21.809 1.00 84.47 O
|
| 30 |
+
HETATM 30 C4D CVR A 401 17.233 4.320 -29.757 1.00 59.03 C
|
| 31 |
+
HETATM 31 C4X CVR A 401 16.892 5.578 -29.000 1.00 51.04 C
|
| 32 |
+
HETATM 32 C5' CVR A 401 18.829 3.099 -21.611 1.00 82.24 C
|
| 33 |
+
HETATM 33 O5' CVR A 401 18.788 3.164 -23.037 1.00 83.91 O
|
| 34 |
+
HETATM 34 C5D CVR A 401 17.437 3.125 -28.833 1.00 70.98 C
|
| 35 |
+
HETATM 35 O5D CVR A 401 18.434 3.294 -27.815 1.00 75.27 O
|
| 36 |
+
CONECT 1 2 6 16
|
| 37 |
+
CONECT 2 3
|
| 38 |
+
CONECT 3 4
|
| 39 |
+
CONECT 4 5 10
|
| 40 |
+
CONECT 5 6 8
|
| 41 |
+
CONECT 6 7
|
| 42 |
+
CONECT 8 9
|
| 43 |
+
CONECT 9 10
|
| 44 |
+
CONECT 10 13
|
| 45 |
+
CONECT 11 14 19 25 33
|
| 46 |
+
CONECT 12 15 20 25 35
|
| 47 |
+
CONECT 13 17 29
|
| 48 |
+
CONECT 16 21 31
|
| 49 |
+
CONECT 17 18 23
|
| 50 |
+
CONECT 21 22 26
|
| 51 |
+
CONECT 23 24 28
|
| 52 |
+
CONECT 26 27 30
|
| 53 |
+
CONECT 28 29 32
|
| 54 |
+
CONECT 30 31 34
|
| 55 |
+
CONECT 32 33
|
| 56 |
+
CONECT 34 35
|
| 57 |
+
END
|
crossdocked_test/CDK6_HUMAN_1_312_0/1xo2_fse_lig.pdb
ADDED
|
@@ -0,0 +1,36 @@
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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 |
+
HETATM 1 C6 FSE B 309 29.013 19.987 61.328 1.00 24.88 C
|
| 2 |
+
HETATM 2 C5 FSE B 309 29.826 20.676 62.281 1.00 26.13 C
|
| 3 |
+
HETATM 3 C10 FSE B 309 30.521 21.985 61.965 1.00 26.57 C
|
| 4 |
+
HETATM 4 C9 FSE B 309 30.247 22.471 60.594 1.00 26.26 C
|
| 5 |
+
HETATM 5 C8 FSE B 309 29.413 21.765 59.632 1.00 25.53 C
|
| 6 |
+
HETATM 6 C7 FSE B 309 28.817 20.497 59.996 1.00 27.28 C
|
| 7 |
+
HETATM 7 C4 FSE B 309 31.425 22.751 62.862 1.00 26.54 C
|
| 8 |
+
HETATM 8 C3 FSE B 309 32.055 24.033 62.328 1.00 25.27 C
|
| 9 |
+
HETATM 9 C2 FSE B 309 31.779 24.502 61.001 1.00 24.70 C
|
| 10 |
+
HETATM 10 C1' FSE B 309 32.207 25.690 60.257 1.00 25.51 C
|
| 11 |
+
HETATM 11 C6' FSE B 309 32.922 26.751 60.875 1.00 25.94 C
|
| 12 |
+
HETATM 12 C5' FSE B 309 33.311 27.888 60.138 1.00 27.92 C
|
| 13 |
+
HETATM 13 C4' FSE B 309 32.996 27.982 58.759 1.00 27.40 C
|
| 14 |
+
HETATM 14 C3' FSE B 309 32.311 26.956 58.083 1.00 26.30 C
|
| 15 |
+
HETATM 15 C2' FSE B 309 31.908 25.816 58.795 1.00 25.71 C
|
| 16 |
+
HETATM 16 O1 FSE B 309 30.893 23.728 60.196 1.00 27.13 O
|
| 17 |
+
HETATM 17 O4 FSE B 309 31.717 22.396 64.055 1.00 29.30 O
|
| 18 |
+
HETATM 18 O3' FSE B 309 32.050 27.179 56.716 1.00 23.12 O
|
| 19 |
+
HETATM 19 O4' FSE B 309 33.392 29.086 58.109 1.00 29.07 O
|
| 20 |
+
HETATM 20 O3 FSE B 309 32.925 24.769 63.167 1.00 27.38 O
|
| 21 |
+
HETATM 21 O7 FSE B 309 28.075 19.790 59.036 1.00 30.57 O
|
| 22 |
+
CONECT 1 2 6
|
| 23 |
+
CONECT 2 3
|
| 24 |
+
CONECT 3 4 7
|
| 25 |
+
CONECT 4 5 16
|
| 26 |
+
CONECT 5 6
|
| 27 |
+
CONECT 6 21
|
| 28 |
+
CONECT 7 8 17
|
| 29 |
+
CONECT 8 9 20
|
| 30 |
+
CONECT 9 10 16
|
| 31 |
+
CONECT 10 11 15
|
| 32 |
+
CONECT 11 12
|
| 33 |
+
CONECT 12 13
|
| 34 |
+
CONECT 13 14 19
|
| 35 |
+
CONECT 14 15 18
|
| 36 |
+
END
|
crossdocked_test/CDK6_HUMAN_1_312_0/2f2c_B_rec.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
crossdocked_test/CDK6_HUMAN_1_312_0/4aua_4au_lig.pdb
ADDED
|
@@ -0,0 +1,28 @@
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|
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|
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|
|
|
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|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
HETATM 1 C1 4AU A1302 27.488 18.641 60.133 1.00 72.35 C
|
| 2 |
+
HETATM 2 C2 4AU A1302 28.167 19.820 59.875 1.00 70.05 C
|
| 3 |
+
HETATM 3 C3 4AU A1302 28.987 20.347 60.858 1.00 69.50 C
|
| 4 |
+
HETATM 4 C4 4AU A1302 29.110 19.699 62.077 1.00 71.33 C
|
| 5 |
+
HETATM 5 C5 4AU A1302 28.420 18.530 62.341 1.00 73.45 C
|
| 6 |
+
HETATM 6 C6 4AU A1302 27.606 18.007 61.356 1.00 73.41 C
|
| 7 |
+
HETATM 7 C8 4AU A1302 30.346 21.519 62.095 1.00 67.75 C
|
| 8 |
+
HETATM 8 N17 4AU A1302 29.778 21.510 60.854 1.00 67.01 N
|
| 9 |
+
HETATM 9 C10 4AU A1302 31.282 22.508 62.632 1.00 65.79 C
|
| 10 |
+
HETATM 10 C11 4AU A1302 31.629 23.703 61.842 1.00 64.70 C
|
| 11 |
+
HETATM 11 C12 4AU A1302 31.182 24.194 60.615 1.00 62.96 C
|
| 12 |
+
HETATM 12 C13 4AU A1302 31.858 25.382 60.365 1.00 64.48 C
|
| 13 |
+
HETATM 13 C14 4AU A1302 32.716 25.604 61.446 1.00 64.93 C
|
| 14 |
+
HETATM 14 N7 4AU A1302 32.564 24.585 62.329 1.00 63.05 N
|
| 15 |
+
HETATM 15 N9 4AU A1302 29.960 20.442 62.844 1.00 68.45 N
|
| 16 |
+
HETATM 16 O16 4AU A1302 31.746 22.305 63.730 1.00 58.00 O
|
| 17 |
+
CONECT 1 2 6
|
| 18 |
+
CONECT 2 3
|
| 19 |
+
CONECT 3 4 8
|
| 20 |
+
CONECT 4 5 15
|
| 21 |
+
CONECT 5 6
|
| 22 |
+
CONECT 7 8 9 15
|
| 23 |
+
CONECT 9 10 16
|
| 24 |
+
CONECT 10 11 14
|
| 25 |
+
CONECT 11 12
|
| 26 |
+
CONECT 12 13
|
| 27 |
+
CONECT 13 14
|
| 28 |
+
END
|
crossdocked_test/CDK6_HUMAN_1_312_0/4aua_A_rec.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
crossdocked_test/CHIA_SERMA_19_563_0/1k9t_A_rec.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
crossdocked_test/CHIA_SERMA_19_563_0/2wlz_dio_lig.pdb
ADDED
|
@@ -0,0 +1,16 @@
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|
|
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|
|
|
|
|
|
|
|
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|
|
| 1 |
+
COMPND DIO
|
| 2 |
+
AUTHOR GENERATED BY OPEN BABEL 3.1.1
|
| 3 |
+
HETATM 1 C UNL 1 48.050 55.391 -0.345 1.00 0.00 C
|
| 4 |
+
HETATM 2 C UNL 1 46.403 53.872 0.454 1.00 0.00 C
|
| 5 |
+
HETATM 3 C UNL 1 47.512 54.710 -1.608 1.00 0.00 C
|
| 6 |
+
HETATM 4 C UNL 1 46.915 52.737 -0.439 1.00 0.00 C
|
| 7 |
+
HETATM 5 O UNL 1 47.466 54.784 0.808 1.00 0.00 O
|
| 8 |
+
HETATM 6 O UNL 1 47.748 53.318 -1.460 1.00 0.00 O
|
| 9 |
+
CONECT 1 3 5
|
| 10 |
+
CONECT 2 4 5
|
| 11 |
+
CONECT 3 1 6
|
| 12 |
+
CONECT 4 2 6
|
| 13 |
+
CONECT 5 1 2
|
| 14 |
+
CONECT 6 3 4
|
| 15 |
+
MASTER 0 0 0 0 0 0 0 0 6 0 6 0
|
| 16 |
+
END
|
crossdocked_test/CHIB1_ASPFM_39_433_0/3ch9_xrg_lig.pdb
ADDED
|
@@ -0,0 +1,16 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
HETATM 1 CAB XRG B 442 89.572 66.947 -2.261 1.00 48.09 C
|
| 2 |
+
HETATM 2 NAF XRG B 442 89.618 67.896 -3.382 1.00 46.98 N
|
| 3 |
+
HETATM 3 CAI XRG B 442 90.678 68.696 -3.468 1.00 49.62 C
|
| 4 |
+
HETATM 4 OAD XRG B 442 91.570 68.675 -2.621 1.00 43.50 O
|
| 5 |
+
HETATM 5 NAG XRG B 442 90.696 69.566 -4.489 1.00 53.36 N
|
| 6 |
+
HETATM 6 CAH XRG B 442 91.667 70.439 -4.742 1.00 57.52 C
|
| 7 |
+
HETATM 7 NAC XRG B 442 92.775 70.439 -4.006 1.00 58.93 N
|
| 8 |
+
HETATM 8 NAE XRG B 442 91.547 71.276 -5.771 1.00 59.28 N
|
| 9 |
+
HETATM 9 CAA XRG B 442 92.539 72.296 -6.141 1.00 60.90 C
|
| 10 |
+
CONECT 1 2
|
| 11 |
+
CONECT 2 3
|
| 12 |
+
CONECT 3 4 5
|
| 13 |
+
CONECT 5 6
|
| 14 |
+
CONECT 6 7 8
|
| 15 |
+
CONECT 8 9
|
| 16 |
+
END
|
crossdocked_test/CHIB1_ASPFM_39_433_0/3chc_B_rec.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
crossdocked_test/CHIB_SERMA_1_499_0/1e6z_ngo_lig.pdb
ADDED
|
@@ -0,0 +1,22 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
HETATM 1 C1 NGO A 502 -20.056 -4.715 -30.127 0.75 27.90 C
|
| 2 |
+
HETATM 2 C2 NGO A 502 -21.630 -4.619 -29.847 0.75 26.85 C
|
| 3 |
+
HETATM 3 C3 NGO A 502 -22.357 -3.545 -30.701 0.75 29.18 C
|
| 4 |
+
HETATM 4 C4 NGO A 502 -21.478 -2.311 -30.991 0.75 28.57 C
|
| 5 |
+
HETATM 5 C5 NGO A 502 -20.052 -2.676 -31.459 0.75 25.38 C
|
| 6 |
+
HETATM 6 C6 NGO A 502 -19.132 -1.474 -31.650 0.75 27.13 C
|
| 7 |
+
HETATM 7 C7 NGO A 502 -21.145 -6.400 -30.981 0.75 26.88 C
|
| 8 |
+
HETATM 8 C8 NGO A 502 -21.421 -7.704 -31.601 0.75 32.47 C
|
| 9 |
+
HETATM 9 N2 NGO A 502 -22.112 -5.819 -30.263 0.75 23.37 N
|
| 10 |
+
HETATM 10 O1 NGO A 502 -19.904 -5.845 -30.953 0.75 26.94 O
|
| 11 |
+
HETATM 11 O3 NGO A 502 -23.566 -3.159 -30.035 0.75 21.62 O
|
| 12 |
+
HETATM 12 O4 NGO A 502 -22.110 -1.522 -31.988 0.75 30.27 O
|
| 13 |
+
HETATM 13 O5 NGO A 502 -19.384 -3.497 -30.504 0.75 27.67 O
|
| 14 |
+
HETATM 14 O6 NGO A 502 -19.251 -0.520 -30.594 0.75 28.53 O
|
| 15 |
+
CONECT 1 2 10 13
|
| 16 |
+
CONECT 2 3 9
|
| 17 |
+
CONECT 3 4 11
|
| 18 |
+
CONECT 4 5 12
|
| 19 |
+
CONECT 5 6 13
|
| 20 |
+
CONECT 6 14
|
| 21 |
+
CONECT 7 8 9 10
|
| 22 |
+
END
|
crossdocked_test/CHIB_SERMA_1_499_0/1h0i_A_rec.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
crossdocked_test/CHIB_SERMA_1_499_0/4z2g_A_rec.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
crossdocked_test/CHIB_SERMA_1_499_0/4z2g_m6v_lig.pdb
ADDED
|
@@ -0,0 +1,104 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
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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 |
+
COMPND M6V
|
| 2 |
+
AUTHOR GENERATED BY OPEN BABEL 3.1.1
|
| 3 |
+
HETATM 1 N UNL 1 -20.916 2.501 -31.871 1.00 0.00 N
|
| 4 |
+
HETATM 2 C UNL 1 -24.467 4.422 -33.809 1.00 0.00 C
|
| 5 |
+
HETATM 3 N UNL 1 -18.889 -2.871 -30.153 1.00 0.00 N
|
| 6 |
+
HETATM 4 C UNL 1 -25.338 2.090 -33.089 1.00 0.00 C
|
| 7 |
+
HETATM 5 C UNL 1 -25.068 0.583 -33.331 1.00 0.00 C
|
| 8 |
+
HETATM 6 C UNL 1 -26.032 -0.019 -34.361 1.00 0.00 C
|
| 9 |
+
HETATM 7 C UNL 1 -20.744 -7.336 -31.163 1.00 0.00 C
|
| 10 |
+
HETATM 8 N UNL 1 -21.168 -6.140 -30.459 1.00 0.00 N
|
| 11 |
+
HETATM 9 C UNL 1 -20.253 -5.189 -30.302 1.00 0.00 C
|
| 12 |
+
HETATM 10 O UNL 1 -19.106 -5.327 -30.823 1.00 0.00 O
|
| 13 |
+
HETATM 11 N UNL 1 -20.683 -4.137 -29.594 1.00 0.00 N
|
| 14 |
+
HETATM 12 C UNL 1 -20.008 -3.003 -29.543 1.00 0.00 C
|
| 15 |
+
HETATM 13 N UNL 1 -20.507 -1.985 -28.839 1.00 0.00 N
|
| 16 |
+
HETATM 14 C UNL 1 -19.189 1.238 -30.652 1.00 0.00 C
|
| 17 |
+
HETATM 15 C UNL 1 -19.622 1.819 -32.015 1.00 0.00 C
|
| 18 |
+
HETATM 16 C UNL 1 -21.837 2.518 -32.823 1.00 0.00 C
|
| 19 |
+
HETATM 17 O UNL 1 -21.613 2.169 -33.951 1.00 0.00 O
|
| 20 |
+
HETATM 18 O UNL 1 -23.178 2.838 -32.443 1.00 0.00 O
|
| 21 |
+
HETATM 19 C UNL 1 -24.134 2.926 -33.505 1.00 0.00 C
|
| 22 |
+
HETATM 20 C UNL 1 -25.775 2.487 -31.675 1.00 0.00 C
|
| 23 |
+
HETATM 21 C UNL 1 -23.359 5.012 -34.687 1.00 0.00 C
|
| 24 |
+
HETATM 22 C UNL 1 -25.797 4.654 -34.498 1.00 0.00 C
|
| 25 |
+
HETATM 23 O UNL 1 -25.868 4.648 -35.694 1.00 0.00 O
|
| 26 |
+
HETATM 24 O UNL 1 -27.028 4.849 -33.748 1.00 0.00 O
|
| 27 |
+
HETATM 25 C UNL 1 -28.167 5.381 -34.433 1.00 0.00 C
|
| 28 |
+
HETATM 26 C UNL 1 -28.459 6.792 -33.904 1.00 0.00 C
|
| 29 |
+
HETATM 27 C UNL 1 -27.302 7.718 -34.238 1.00 0.00 C
|
| 30 |
+
HETATM 28 C UNL 1 -29.345 4.444 -34.204 1.00 0.00 C
|
| 31 |
+
HETATM 29 O UNL 1 -30.534 5.053 -34.682 1.00 0.00 O
|
| 32 |
+
HETATM 30 C UNL 1 -29.642 4.279 -32.709 1.00 0.00 C
|
| 33 |
+
HETATM 31 C UNL 1 -28.942 3.152 -35.004 1.00 0.00 C
|
| 34 |
+
HETATM 32 C UNL 1 -29.589 1.829 -34.575 1.00 0.00 C
|
| 35 |
+
HETATM 33 C UNL 1 -31.106 1.861 -34.435 1.00 0.00 C
|
| 36 |
+
HETATM 34 O UNL 1 -29.069 3.280 -36.430 1.00 0.00 O
|
| 37 |
+
HETATM 35 C UNL 1 -28.396 2.284 -37.214 1.00 0.00 C
|
| 38 |
+
HETATM 36 C UNL 1 -27.098 2.808 -37.812 1.00 0.00 C
|
| 39 |
+
HETATM 37 C UNL 1 -29.330 1.917 -38.366 1.00 0.00 C
|
| 40 |
+
HETATM 38 O UNL 1 -28.086 1.111 -36.434 1.00 0.00 O
|
| 41 |
+
HETATM 39 C UNL 1 -29.110 0.691 -35.503 1.00 0.00 C
|
| 42 |
+
HETATM 40 C UNL 1 -28.581 -0.541 -34.714 1.00 0.00 C
|
| 43 |
+
HETATM 41 C UNL 1 -29.736 -1.238 -33.968 1.00 0.00 C
|
| 44 |
+
HETATM 42 C UNL 1 -27.419 -0.227 -33.739 1.00 0.00 C
|
| 45 |
+
HETATM 43 O UNL 1 -26.081 0.833 -35.514 1.00 0.00 O
|
| 46 |
+
HETATM 44 C UNL 1 -25.457 -1.359 -34.794 1.00 0.00 C
|
| 47 |
+
HETATM 45 O UNL 1 -25.151 -0.203 -32.116 1.00 0.00 O
|
| 48 |
+
HETATM 46 C UNL 1 -23.930 -0.152 -31.401 1.00 0.00 C
|
| 49 |
+
HETATM 47 C UNL 1 -23.012 -1.111 -31.967 1.00 0.00 C
|
| 50 |
+
HETATM 48 C UNL 1 -22.198 -1.948 -32.455 1.00 0.00 C
|
| 51 |
+
HETATM 49 C UNL 1 -19.596 -0.218 -30.414 1.00 0.00 C
|
| 52 |
+
HETATM 50 C UNL 1 -19.827 -0.671 -28.928 1.00 0.00 C
|
| 53 |
+
CONECT 1 16 15
|
| 54 |
+
CONECT 2 21 22 19
|
| 55 |
+
CONECT 3 12 12
|
| 56 |
+
CONECT 4 19 5 20
|
| 57 |
+
CONECT 5 4 6 45
|
| 58 |
+
CONECT 6 5 43 44 42
|
| 59 |
+
CONECT 7 8
|
| 60 |
+
CONECT 8 7 9
|
| 61 |
+
CONECT 9 8 10 10 11
|
| 62 |
+
CONECT 10 9 9
|
| 63 |
+
CONECT 11 9 12
|
| 64 |
+
CONECT 12 3 3 11 13
|
| 65 |
+
CONECT 13 12 50
|
| 66 |
+
CONECT 14 15 49
|
| 67 |
+
CONECT 15 1 14
|
| 68 |
+
CONECT 16 1 17 17 18
|
| 69 |
+
CONECT 17 16 16
|
| 70 |
+
CONECT 18 16 19
|
| 71 |
+
CONECT 19 2 4 18
|
| 72 |
+
CONECT 20 4
|
| 73 |
+
CONECT 21 2
|
| 74 |
+
CONECT 22 2 23 23 24
|
| 75 |
+
CONECT 23 22 22
|
| 76 |
+
CONECT 24 22 25
|
| 77 |
+
CONECT 25 24 28 26
|
| 78 |
+
CONECT 26 25 27
|
| 79 |
+
CONECT 27 26
|
| 80 |
+
CONECT 28 25 31 29 30
|
| 81 |
+
CONECT 29 28
|
| 82 |
+
CONECT 30 28
|
| 83 |
+
CONECT 31 28 34 32
|
| 84 |
+
CONECT 32 31 39 33
|
| 85 |
+
CONECT 33 32
|
| 86 |
+
CONECT 34 31 35
|
| 87 |
+
CONECT 35 34 37 36 38
|
| 88 |
+
CONECT 36 35
|
| 89 |
+
CONECT 37 35
|
| 90 |
+
CONECT 38 35 39
|
| 91 |
+
CONECT 39 32 38 40
|
| 92 |
+
CONECT 40 39 41 42
|
| 93 |
+
CONECT 41 40
|
| 94 |
+
CONECT 42 6 40
|
| 95 |
+
CONECT 43 6
|
| 96 |
+
CONECT 44 6
|
| 97 |
+
CONECT 45 5 46
|
| 98 |
+
CONECT 46 45 47
|
| 99 |
+
CONECT 47 46 48 48 48
|
| 100 |
+
CONECT 48 47 47 47
|
| 101 |
+
CONECT 49 14 50
|
| 102 |
+
CONECT 50 13 49
|
| 103 |
+
MASTER 0 0 0 0 0 0 0 0 50 0 50 0
|
| 104 |
+
END
|
crossdocked_test/CHOD_BREST_46_552_0/1coy_A_rec.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
crossdocked_test/CHOD_BREST_46_552_0/1coy_and_lig.pdb
ADDED
|
@@ -0,0 +1,39 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
HETATM 1 C1 AND A 508 -7.621 18.535 23.954 1.00 32.27 C
|
| 2 |
+
HETATM 2 C2 AND A 508 -8.236 17.633 24.993 1.00 33.98 C
|
| 3 |
+
HETATM 3 C3 AND A 508 -7.470 16.328 25.109 1.00 27.22 C
|
| 4 |
+
HETATM 4 O3 AND A 508 -8.136 15.417 26.030 1.00 42.64 O
|
| 5 |
+
HETATM 5 C4 AND A 508 -6.010 16.557 25.523 1.00 29.65 C
|
| 6 |
+
HETATM 6 C5 AND A 508 -5.343 17.673 24.723 1.00 30.92 C
|
| 7 |
+
HETATM 7 C6 AND A 508 -4.045 17.560 24.399 1.00 31.24 C
|
| 8 |
+
HETATM 8 C7 AND A 508 -3.273 18.495 23.475 1.00 35.97 C
|
| 9 |
+
HETATM 9 C8 AND A 508 -4.014 19.799 23.165 1.00 40.81 C
|
| 10 |
+
HETATM 10 C9 AND A 508 -5.530 19.604 23.064 1.00 34.41 C
|
| 11 |
+
HETATM 11 C10 AND A 508 -6.155 18.938 24.320 1.00 35.57 C
|
| 12 |
+
HETATM 12 C11 AND A 508 -6.235 20.928 22.771 1.00 39.73 C
|
| 13 |
+
HETATM 13 C12 AND A 508 -5.660 21.641 21.552 1.00 42.79 C
|
| 14 |
+
HETATM 14 C13 AND A 508 -4.142 21.780 21.633 1.00 45.11 C
|
| 15 |
+
HETATM 15 C14 AND A 508 -3.528 20.398 21.878 1.00 39.12 C
|
| 16 |
+
HETATM 16 C15 AND A 508 -2.060 20.562 21.585 1.00 47.12 C
|
| 17 |
+
HETATM 17 C16 AND A 508 -2.082 21.423 20.302 1.00 49.78 C
|
| 18 |
+
HETATM 18 C17 AND A 508 -3.419 22.179 20.354 1.00 47.26 C
|
| 19 |
+
HETATM 19 O17 AND A 508 -3.795 22.939 19.463 1.00 41.40 O
|
| 20 |
+
HETATM 20 C18 AND A 508 -3.731 22.882 22.676 1.00 38.23 C
|
| 21 |
+
HETATM 21 C19 AND A 508 -6.184 19.959 25.511 1.00 26.41 C
|
| 22 |
+
CONECT 1 2 11
|
| 23 |
+
CONECT 2 3
|
| 24 |
+
CONECT 3 4 5
|
| 25 |
+
CONECT 5 6
|
| 26 |
+
CONECT 6 7 11
|
| 27 |
+
CONECT 7 8
|
| 28 |
+
CONECT 8 9
|
| 29 |
+
CONECT 9 10 15
|
| 30 |
+
CONECT 10 11 12
|
| 31 |
+
CONECT 11 21
|
| 32 |
+
CONECT 12 13
|
| 33 |
+
CONECT 13 14
|
| 34 |
+
CONECT 14 15 18 20
|
| 35 |
+
CONECT 15 16
|
| 36 |
+
CONECT 16 17
|
| 37 |
+
CONECT 17 18
|
| 38 |
+
CONECT 18 19
|
| 39 |
+
END
|
crossdocked_test/COAA_MYCTU_1_312_0/3af2_A_rec.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
crossdocked_test/COAA_MYCTU_1_312_0/3af4_gcp_lig.pdb
ADDED
|
@@ -0,0 +1,53 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
HETATM 1 PG GCP A 313 46.481 43.467 25.934 1.00 60.66 P
|
| 2 |
+
HETATM 2 O1G GCP A 313 46.327 42.729 24.507 1.00 63.15 O
|
| 3 |
+
HETATM 3 O2G GCP A 313 45.980 44.866 25.910 1.00 56.62 O
|
| 4 |
+
HETATM 4 O3G GCP A 313 48.050 43.448 26.271 1.00 56.72 O
|
| 5 |
+
HETATM 5 C3B GCP A 313 45.627 42.310 27.071 1.00 57.07 C
|
| 6 |
+
HETATM 6 PB GCP A 313 43.863 42.696 27.338 1.00 60.49 P
|
| 7 |
+
HETATM 7 O1B GCP A 313 43.078 42.527 26.091 1.00 54.17 O
|
| 8 |
+
HETATM 8 O2B GCP A 313 43.796 44.007 28.022 1.00 64.68 O
|
| 9 |
+
HETATM 9 O3A GCP A 313 43.396 41.631 28.484 1.00 62.52 O
|
| 10 |
+
HETATM 10 PA GCP A 313 43.471 40.004 28.429 1.00 62.00 P
|
| 11 |
+
HETATM 11 O1A GCP A 313 42.783 39.556 27.201 1.00 61.33 O
|
| 12 |
+
HETATM 12 O2A GCP A 313 43.025 39.499 29.747 1.00 69.01 O
|
| 13 |
+
HETATM 13 O5' GCP A 313 45.023 39.602 28.369 1.00 67.92 O
|
| 14 |
+
HETATM 14 C5' GCP A 313 45.616 39.046 29.551 1.00 79.42 C
|
| 15 |
+
HETATM 15 C4' GCP A 313 47.150 39.079 29.503 1.00 87.35 C
|
| 16 |
+
HETATM 16 O4' GCP A 313 47.719 37.756 29.360 1.00 90.40 O
|
| 17 |
+
HETATM 17 C3' GCP A 313 47.670 39.861 28.297 1.00 91.71 C
|
| 18 |
+
HETATM 18 O3' GCP A 313 48.952 40.410 28.625 1.00 93.09 O
|
| 19 |
+
HETATM 19 C2' GCP A 313 47.756 38.793 27.196 1.00 92.59 C
|
| 20 |
+
HETATM 20 O2' GCP A 313 48.850 39.028 26.306 1.00 93.09 O
|
| 21 |
+
HETATM 21 C1' GCP A 313 47.997 37.485 27.959 1.00 91.00 C
|
| 22 |
+
HETATM 22 N9 GCP A 313 47.124 36.352 27.561 1.00 88.87 N
|
| 23 |
+
HETATM 23 C8 GCP A 313 45.814 36.400 27.314 1.00 89.05 C
|
| 24 |
+
HETATM 24 N7 GCP A 313 45.366 35.175 27.043 1.00 89.05 N
|
| 25 |
+
HETATM 25 C5 GCP A 313 46.388 34.326 27.164 1.00 89.65 C
|
| 26 |
+
HETATM 26 C6 GCP A 313 46.505 32.941 27.024 1.00 89.39 C
|
| 27 |
+
HETATM 27 O6 GCP A 313 45.531 32.240 26.735 1.00 88.50 O
|
| 28 |
+
HETATM 28 N1 GCP A 313 47.771 32.357 27.210 1.00 87.10 N
|
| 29 |
+
HETATM 29 C2 GCP A 313 48.877 33.169 27.527 1.00 86.22 C
|
| 30 |
+
HETATM 30 N2 GCP A 313 50.081 32.625 27.699 1.00 81.67 N
|
| 31 |
+
HETATM 31 N3 GCP A 313 48.718 34.501 27.639 1.00 87.80 N
|
| 32 |
+
HETATM 32 C4 GCP A 313 47.515 35.082 27.481 1.00 88.87 C
|
| 33 |
+
CONECT 1 2 3 4 5
|
| 34 |
+
CONECT 5 6
|
| 35 |
+
CONECT 6 7 8 9
|
| 36 |
+
CONECT 9 10
|
| 37 |
+
CONECT 10 11 12 13
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| 38 |
+
CONECT 13 14
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| 39 |
+
CONECT 14 15
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| 40 |
+
CONECT 15 16 17
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| 41 |
+
CONECT 16 21
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| 42 |
+
CONECT 17 18 19
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| 43 |
+
CONECT 19 20 21
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| 44 |
+
CONECT 21 22
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| 45 |
+
CONECT 22 23 32
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| 46 |
+
CONECT 23 24
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| 47 |
+
CONECT 24 25
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| 48 |
+
CONECT 25 26 32
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| 49 |
+
CONECT 26 27 28
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| 50 |
+
CONECT 28 29
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| 51 |
+
CONECT 29 30 31
|
| 52 |
+
CONECT 31 32
|
| 53 |
+
END
|
crossdocked_test/CONA_CANCT_1_237_0/1jn2_P_rec.pdb
ADDED
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The diff for this file is too large to render.
See raw diff
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crossdocked_test/CONA_CANCT_1_237_0/1val_png_lig.pdb
ADDED
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| 1 |
+
HETATM 1 C1 PNG B 240 7.365 43.867 18.531 1.00 39.80 C
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| 2 |
+
HETATM 2 C2 PNG B 240 8.694 44.147 17.868 1.00 40.38 C
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| 3 |
+
HETATM 3 C3 PNG B 240 9.137 42.881 17.158 1.00 42.02 C
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| 4 |
+
HETATM 4 C4 PNG B 240 9.232 41.711 18.136 1.00 42.81 C
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| 5 |
+
HETATM 5 C5 PNG B 240 7.942 41.559 18.945 1.00 42.56 C
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| 6 |
+
HETATM 6 C6 PNG B 240 8.111 40.597 20.109 1.00 41.00 C
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| 7 |
+
HETATM 7 C7 PNG B 240 5.120 43.190 17.780 1.00 30.89 C
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| 8 |
+
HETATM 8 C8 PNG B 240 4.412 42.592 16.753 1.00 31.15 C
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| 9 |
+
HETATM 9 C9 PNG B 240 3.087 42.255 16.909 1.00 34.94 C
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| 10 |
+
HETATM 10 C10 PNG B 240 2.445 42.516 18.110 1.00 36.89 C
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| 11 |
+
HETATM 11 C11 PNG B 240 3.151 43.118 19.158 1.00 35.55 C
|
| 12 |
+
HETATM 12 C12 PNG B 240 4.485 43.452 18.987 1.00 31.49 C
|
| 13 |
+
HETATM 13 N1 PNG B 240 1.111 42.186 18.236 1.00 39.05 N
|
| 14 |
+
HETATM 14 O1 PNG B 240 6.481 43.509 17.510 1.00 34.12 O
|
| 15 |
+
HETATM 15 O2 PNG B 240 8.518 45.175 16.907 1.00 40.64 O
|
| 16 |
+
HETATM 16 O3 PNG B 240 10.393 43.111 16.542 1.00 42.23 O
|
| 17 |
+
HETATM 17 O4 PNG B 240 9.459 40.518 17.404 1.00 42.51 O
|
| 18 |
+
HETATM 18 O5 PNG B 240 7.530 42.831 19.497 1.00 42.23 O
|
| 19 |
+
HETATM 19 O6 PNG B 240 8.939 41.150 21.122 1.00 40.85 O
|
| 20 |
+
HETATM 20 O7 PNG B 240 0.519 42.393 19.263 1.00 40.49 O
|
| 21 |
+
HETATM 21 O8 PNG B 240 0.522 41.687 17.313 1.00 39.11 O
|
| 22 |
+
CONECT 1 2 14 18
|
| 23 |
+
CONECT 2 3 15
|
| 24 |
+
CONECT 3 4 16
|
| 25 |
+
CONECT 4 5 17
|
| 26 |
+
CONECT 5 6 18
|
| 27 |
+
CONECT 6 19
|
| 28 |
+
CONECT 7 8 12 14
|
| 29 |
+
CONECT 8 9
|
| 30 |
+
CONECT 9 10
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| 31 |
+
CONECT 10 11 13
|
| 32 |
+
CONECT 11 12
|
| 33 |
+
CONECT 13 20 21
|
| 34 |
+
END
|
crossdocked_test/COTA_BACSU_1_513_0/4q8b_B_rec.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
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|
crossdocked_test/COTA_BACSU_1_513_0/4q8b_sxx_lig.pdb
ADDED
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@@ -0,0 +1,28 @@
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| 1 |
+
HETATM 1 C1 SXX B 605 20.195 -51.885 51.755 1.00 32.78 C
|
| 2 |
+
HETATM 2 C2 SXX B 605 21.625 -52.291 52.000 1.00 37.22 C
|
| 3 |
+
HETATM 3 C3 SXX B 605 22.532 -51.287 52.344 1.00 35.60 C
|
| 4 |
+
HETATM 4 C4 SXX B 605 22.128 -49.921 52.383 1.00 36.78 C
|
| 5 |
+
HETATM 5 C5 SXX B 605 20.801 -49.527 52.158 1.00 33.05 C
|
| 6 |
+
HETATM 6 C6 SXX B 605 19.791 -50.458 51.827 1.00 33.67 C
|
| 7 |
+
HETATM 7 O7 SXX B 605 19.290 -52.855 51.447 1.00 31.24 O
|
| 8 |
+
HETATM 8 O8 SXX B 605 18.461 -50.065 51.562 1.00 30.14 O
|
| 9 |
+
HETATM 9 O9 SXX B 605 21.944 -53.638 51.910 1.00 35.66 O
|
| 10 |
+
HETATM 10 C10 SXX B 605 23.047 -48.809 52.799 1.00 38.59 C
|
| 11 |
+
HETATM 11 C11 SXX B 605 24.248 -49.070 53.316 1.00 40.41 C
|
| 12 |
+
HETATM 12 C12 SXX B 605 25.158 -48.008 53.785 1.00 41.41 C
|
| 13 |
+
HETATM 13 O13 SXX B 605 26.334 -48.362 54.037 1.00 42.77 O
|
| 14 |
+
HETATM 14 O14 SXX B 605 24.734 -46.826 53.915 1.00 43.61 O
|
| 15 |
+
HETATM 15 C15 SXX B 605 23.270 -54.159 51.767 1.00 36.30 C
|
| 16 |
+
HETATM 16 C14 SXX B 605 18.094 -48.688 51.658 1.00 31.22 C
|
| 17 |
+
CONECT 1 2 6 7
|
| 18 |
+
CONECT 2 3 9
|
| 19 |
+
CONECT 3 4
|
| 20 |
+
CONECT 4 5 10
|
| 21 |
+
CONECT 5 6
|
| 22 |
+
CONECT 6 8
|
| 23 |
+
CONECT 8 16
|
| 24 |
+
CONECT 9 15
|
| 25 |
+
CONECT 10 11
|
| 26 |
+
CONECT 11 12
|
| 27 |
+
CONECT 12 13 14
|
| 28 |
+
END
|