Add batch 19
Browse filesThis view is limited to 50 files because it contains too many changes. See raw diff
- 1abt/1abt_ligand.mol2 +270 -0
- 1abt/1abt_ligand.sdf +256 -0
- 1abt/1abt_protein_esmfold_aligned_tr_fix.pdb +552 -0
- 1abt/1abt_protein_processed_fix.pdb +1086 -0
- 1dzk/1dzk_ligand.mol2 +68 -0
- 1dzk/1dzk_ligand.sdf +58 -0
- 1dzk/1dzk_protein_esmfold_aligned_tr_fix.pdb +1177 -0
- 1dzk/1dzk_protein_processed_fix.pdb +0 -0
- 1htf/1htf_ligand.mol2 +179 -0
- 1htf/1htf_ligand.sdf +169 -0
- 1htf/1htf_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1htf/1htf_protein_processed_fix.pdb +0 -0
- 1o4l/1o4l_ligand.mol2 +51 -0
- 1o4l/1o4l_ligand.sdf +47 -0
- 1o4l/1o4l_protein_esmfold_aligned_tr_fix.pdb +850 -0
- 1o4l/1o4l_protein_processed_fix.pdb +0 -0
- 1pwp/1pwp_ligand.mol2 +115 -0
- 1pwp/1pwp_ligand.sdf +105 -0
- 1pwp/1pwp_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1pwp/1pwp_protein_processed_fix.pdb +0 -0
- 1t4e/1t4e_ligand.mol2 +111 -0
- 1t4e/1t4e_ligand.sdf +103 -0
- 1t4e/1t4e_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1t4e/1t4e_protein_processed_fix.pdb +0 -0
- 1u3q/1u3q_ligand.mol2 +72 -0
- 1u3q/1u3q_ligand.sdf +62 -0
- 1u3q/1u3q_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1u3q/1u3q_protein_processed_fix.pdb +0 -0
- 1ucn/1ucn_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1ucn/1ucn_protein_processed_fix.pdb +0 -0
- 1wva/1wva_ligand.mol2 +67 -0
- 1wva/1wva_ligand.sdf +59 -0
- 1wva/1wva_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1wva/1wva_protein_processed_fix.pdb +0 -0
- 1ydk/1ydk_ligand.mol2 +123 -0
- 1ydk/1ydk_ligand.sdf +117 -0
- 1ydk/1ydk_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1ydk/1ydk_protein_processed_fix.pdb +0 -0
- 1yrs/1yrs_ligand.mol2 +92 -0
- 1yrs/1yrs_ligand.sdf +82 -0
- 1yrs/1yrs_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1yrs/1yrs_protein_processed_fix.pdb +0 -0
- 2avo/2avo_ligand.mol2 +208 -0
- 2avo/2avo_ligand.sdf +198 -0
- 2avo/2avo_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 2avo/2avo_protein_processed_fix.pdb +0 -0
- 2ay4/2ay4_ligand.mol2 +62 -0
- 2ay4/2ay4_ligand.sdf +54 -0
- 2ay4/2ay4_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 2ay4/2ay4_protein_processed_fix.pdb +0 -0
1abt/1abt_ligand.mol2
ADDED
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| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:45 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1abt_ligand
|
| 7 |
+
125 129 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 N -2.7010 7.6930 8.8020 N.4 1 LYS 0.2379
|
| 14 |
+
2 CA -3.9840 6.9580 8.9060 C.3 1 LYS 0.0650
|
| 15 |
+
3 C -4.2990 6.1360 7.6380 C.2 1 LYS 0.2268
|
| 16 |
+
4 O -4.8670 6.6220 6.6600 O.2 1 LYS -0.3907
|
| 17 |
+
5 CB -5.0990 7.9470 9.2680 C.3 1 LYS 0.0080
|
| 18 |
+
6 CG -6.4020 7.2300 9.6480 C.3 1 LYS -0.0410
|
| 19 |
+
7 CD -7.4730 8.2330 10.0830 C.3 1 LYS -0.0123
|
| 20 |
+
8 CE -8.8100 7.5420 10.3560 C.3 1 LYS -0.0354
|
| 21 |
+
9 NZ -8.7250 6.6180 11.4980 N.4 1 LYS 0.2185
|
| 22 |
+
10 H1 -2.5414 8.2120 9.6512 H 1 LYS 0.2015
|
| 23 |
+
11 H2 -2.7408 8.3297 8.0216 H 1 LYS 0.2015
|
| 24 |
+
12 H3 -1.9484 7.0371 8.6626 H 1 LYS 0.2015
|
| 25 |
+
13 H4 -3.8922 6.2423 9.7363 H 1 LYS 0.1098
|
| 26 |
+
14 H5 -5.2912 8.5980 8.4024 H 1 LYS 0.0346
|
| 27 |
+
15 H6 -4.7685 8.5585 10.1205 H 1 LYS 0.0346
|
| 28 |
+
16 H7 -6.2018 6.5354 10.4771 H 1 LYS 0.0270
|
| 29 |
+
17 H8 -6.7694 6.6662 8.7778 H 1 LYS 0.0270
|
| 30 |
+
18 H9 -7.6116 8.9768 9.2846 H 1 LYS 0.0317
|
| 31 |
+
19 H10 -7.1379 8.7383 11.0008 H 1 LYS 0.0317
|
| 32 |
+
20 H11 -9.1072 6.9755 9.4612 H 1 LYS 0.0813
|
| 33 |
+
21 H12 -9.5687 8.3081 10.5737 H 1 LYS 0.0813
|
| 34 |
+
22 H13 -9.6224 6.1835 11.6461 H 1 LYS 0.1994
|
| 35 |
+
23 H14 -8.4587 7.1293 12.3249 H 1 LYS 0.1994
|
| 36 |
+
24 H15 -8.0358 5.9082 11.3053 H 1 LYS 0.1994
|
| 37 |
+
25 N -3.8810 4.8830 7.7180 N.am 1 HIS -0.2598
|
| 38 |
+
26 CA -3.8780 3.9320 6.5890 C.3 1 HIS 0.1370
|
| 39 |
+
27 C -4.1940 2.5160 7.0900 C.2 1 HIS 0.2054
|
| 40 |
+
28 O -3.8830 2.1590 8.2250 O.2 1 HIS -0.3942
|
| 41 |
+
29 CB -2.5170 3.9420 5.8880 C.3 1 HIS 0.0145
|
| 42 |
+
30 CG -2.1050 5.3190 5.3770 C.2 1 HIS -0.0027
|
| 43 |
+
31 ND1 -1.3580 6.2040 6.0400 N.2 1 HIS -0.3252
|
| 44 |
+
32 CD2 -2.4960 5.8910 4.2380 C.2 1 HIS 0.0291
|
| 45 |
+
33 CE1 -1.3270 7.3310 5.3410 C.2 1 HIS 0.0907
|
| 46 |
+
34 NE2 -2.0290 7.1440 4.2320 N.pl3 1 HIS -0.2752
|
| 47 |
+
35 H16 -3.5447 4.5588 8.6022 H 1 HIS 0.1886
|
| 48 |
+
36 H17 -4.6514 4.2356 5.8681 H 1 HIS 0.0817
|
| 49 |
+
37 H18 -2.5611 3.2522 5.0323 H 1 HIS 0.0420
|
| 50 |
+
38 H19 -1.7556 3.5934 6.6012 H 1 HIS 0.0420
|
| 51 |
+
39 H20 -3.0888 5.4223 3.4539 H 1 HIS 0.0729
|
| 52 |
+
40 H21 -0.8150 8.2484 5.6277 H 1 HIS 0.1199
|
| 53 |
+
41 H22 -2.1874 7.8436 3.4928 H 1 HIS 0.2361
|
| 54 |
+
42 N -4.7800 1.7420 6.1910 N.am 1 TRP -0.2625
|
| 55 |
+
43 CA -5.2450 0.3720 6.4880 C.3 1 TRP 0.1352
|
| 56 |
+
44 C -4.4200 -0.7450 5.8420 C.2 1 TRP 0.2052
|
| 57 |
+
45 O -3.8880 -0.6030 4.7380 O.2 1 TRP -0.3942
|
| 58 |
+
46 CB -6.7020 0.2410 6.0460 C.3 1 TRP 0.0042
|
| 59 |
+
47 CG -7.6890 0.6330 7.1400 C.2 1 TRP -0.0418
|
| 60 |
+
48 CD1 -8.3210 -0.2520 7.8980 C.2 1 TRP 0.0167
|
| 61 |
+
49 CD2 -8.0370 1.8980 7.5910 C.ar 1 TRP -0.0214
|
| 62 |
+
50 NE1 -9.0410 0.3700 8.8310 N.pl3 1 TRP -0.2890
|
| 63 |
+
51 CE2 -8.8940 1.6880 8.6850 C.ar 1 TRP 0.0603
|
| 64 |
+
52 CE3 -7.7400 3.2140 7.1650 C.ar 1 TRP -0.0747
|
| 65 |
+
53 CZ2 -9.4720 2.7810 9.3740 C.ar 1 TRP -0.0443
|
| 66 |
+
54 CZ3 -8.3140 4.3040 7.8460 C.ar 1 TRP -0.0792
|
| 67 |
+
55 CH2 -9.1810 4.0940 8.9360 C.ar 1 TRP -0.0768
|
| 68 |
+
56 H23 -4.9143 2.1013 5.2675 H 1 TRP 0.1884
|
| 69 |
+
57 H24 -5.1929 0.2328 7.5779 H 1 TRP 0.0815
|
| 70 |
+
58 H25 -6.8902 -0.8047 5.7612 H 1 TRP 0.0397
|
| 71 |
+
59 H26 -6.8652 0.8932 5.1754 H 1 TRP 0.0397
|
| 72 |
+
60 H27 -8.2605 -1.3324 7.7758 H 1 TRP 0.0795
|
| 73 |
+
61 H28 -9.6176 -0.0919 9.5487 H 1 TRP 0.2216
|
| 74 |
+
62 H29 -7.0776 3.3811 6.3233 H 1 TRP 0.0540
|
| 75 |
+
63 H30 -10.1261 2.6147 10.2223 H 1 TRP 0.0541
|
| 76 |
+
64 H31 -8.0865 5.3152 7.5284 H 1 TRP 0.0510
|
| 77 |
+
65 H32 -9.6273 4.9427 9.4416 H 1 TRP 0.0530
|
| 78 |
+
66 N -4.2220 -1.7680 6.6660 N.am 1 VAL -0.2634
|
| 79 |
+
67 CA -3.8200 -3.1110 6.2120 C.3 1 VAL 0.1333
|
| 80 |
+
68 C -4.9900 -3.8630 5.5570 C.2 1 VAL 0.2043
|
| 81 |
+
69 O -6.1100 -3.9020 6.0540 O.2 1 VAL -0.3944
|
| 82 |
+
70 CB -3.2120 -4.0170 7.2990 C.3 1 VAL -0.0063
|
| 83 |
+
71 CG1 -1.7810 -3.6120 7.6710 C.3 1 VAL -0.0584
|
| 84 |
+
72 CG2 -4.0850 -4.1420 8.5640 C.3 1 VAL -0.0584
|
| 85 |
+
73 H33 -4.3527 -1.6188 7.6461 H 1 VAL 0.1883
|
| 86 |
+
74 H34 -3.0453 -2.9614 5.4455 H 1 VAL 0.0802
|
| 87 |
+
75 H35 -3.1524 -5.0236 6.8594 H 1 VAL 0.0343
|
| 88 |
+
76 H36 -1.3983 -4.2900 8.4481 H 1 VAL 0.0234
|
| 89 |
+
77 H37 -1.7792 -2.5800 8.0516 H 1 VAL 0.0234
|
| 90 |
+
78 H38 -1.1387 -3.6755 6.7803 H 1 VAL 0.0234
|
| 91 |
+
79 H39 -5.1064 -4.4328 8.2773 H 1 VAL 0.0234
|
| 92 |
+
80 H40 -4.1124 -3.1750 9.0876 H 1 VAL 0.0234
|
| 93 |
+
81 H41 -3.6590 -4.9074 9.2294 H 1 VAL 0.0234
|
| 94 |
+
82 N -4.6750 -4.3900 4.3880 N.am 1 TYR -0.2621
|
| 95 |
+
83 CA -5.5130 -5.3520 3.6540 C.3 1 TYR 0.1390
|
| 96 |
+
84 C -4.7150 -6.6280 3.3820 C.2 1 TYR 0.2059
|
| 97 |
+
85 O -3.5050 -6.6030 3.1430 O.2 1 TYR -0.3942
|
| 98 |
+
86 CB -6.0390 -4.7400 2.3550 C.3 1 TYR 0.0163
|
| 99 |
+
87 CG -7.3340 -3.9570 2.6070 C.ar 1 TYR -0.0493
|
| 100 |
+
88 CD1 -8.5680 -4.6430 2.5280 C.ar 1 TYR -0.0685
|
| 101 |
+
89 CD2 -7.2630 -2.5760 2.8580 C.ar 1 TYR -0.0685
|
| 102 |
+
90 CE1 -9.7610 -3.9120 2.7080 C.ar 1 TYR -0.0398
|
| 103 |
+
91 CE2 -8.4550 -1.8450 3.0370 C.ar 1 TYR -0.0398
|
| 104 |
+
92 CZ -9.6900 -2.5310 2.9580 C.ar 1 TYR 0.0805
|
| 105 |
+
93 OH -10.8330 -1.8260 3.1590 O.3 1 TYR -0.3376
|
| 106 |
+
94 H42 -3.8073 -4.1167 3.9727 H 1 TYR 0.1885
|
| 107 |
+
95 H43 -6.3767 -5.6115 4.2838 H 1 TYR 0.0821
|
| 108 |
+
96 H44 -6.2390 -5.5447 1.6323 H 1 TYR 0.0453
|
| 109 |
+
97 H45 -5.2797 -4.0584 1.9440 H 1 TYR 0.0453
|
| 110 |
+
98 H46 -8.5966 -5.7090 2.3331 H 1 TYR 0.0530
|
| 111 |
+
99 H47 -6.3017 -2.0781 2.9134 H 1 TYR 0.0530
|
| 112 |
+
100 H48 -10.7222 -4.4102 2.6540 H 1 TYR 0.0525
|
| 113 |
+
101 H49 -8.4260 -0.7789 3.2312 H 1 TYR 0.0525
|
| 114 |
+
102 H50 -11.5804 -2.4067 3.0773 H 1 TYR 0.2458
|
| 115 |
+
103 N -5.4530 -7.7350 3.4160 N.am 1 TYR -0.2607
|
| 116 |
+
104 CA -4.8720 -9.0890 3.3200 C.3 1 TYR 0.1501
|
| 117 |
+
105 C -5.2660 -9.9090 2.0830 C.2 1 TYR 0.2589
|
| 118 |
+
106 O -4.6170 -10.9690 1.8930 O.2 1 TYR -0.3678
|
| 119 |
+
107 CB -5.1600 -9.8730 4.6080 C.3 1 TYR 0.0177
|
| 120 |
+
108 CG -4.2660 -9.4620 5.7900 C.ar 1 TYR -0.0491
|
| 121 |
+
109 CD1 -4.5740 -8.2880 6.5160 C.ar 1 TYR -0.0685
|
| 122 |
+
110 CD2 -3.2970 -10.3750 6.2540 C.ar 1 TYR -0.0685
|
| 123 |
+
111 CE1 -3.9280 -8.0370 7.7370 C.ar 1 TYR -0.0398
|
| 124 |
+
112 CE2 -2.6510 -10.1330 7.4790 C.ar 1 TYR -0.0398
|
| 125 |
+
113 CZ -2.9690 -8.9700 8.2040 C.ar 1 TYR 0.0805
|
| 126 |
+
114 OH -2.3200 -8.7180 9.3680 O.3 1 TYR -0.3376
|
| 127 |
+
115 H51 -6.4445 -7.6458 3.5107 H 1 TYR 0.1886
|
| 128 |
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116 H52 -3.7824 -8.9515 3.2583 H 1 TYR 0.0837
|
| 129 |
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117 H53 -5.0013 -10.9428 4.4072 H 1 TYR 0.0454
|
| 130 |
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118 H54 -6.2097 -9.7047 4.8906 H 1 TYR 0.0454
|
| 131 |
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119 H55 -5.3049 -7.5857 6.1318 H 1 TYR 0.0530
|
| 132 |
+
120 H56 -3.0523 -11.2557 5.6714 H 1 TYR 0.0530
|
| 133 |
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121 H57 -4.1583 -7.1469 8.3113 H 1 TYR 0.0525
|
| 134 |
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122 H58 -1.9170 -10.8338 7.8602 H 1 TYR 0.0525
|
| 135 |
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123 H59 -2.6405 -7.9039 9.7382 H 1 TYR 0.2458
|
| 136 |
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124 O1 -6.2367 -9.5208 1.2609 O.3 1 TYR -0.2908
|
| 137 |
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125 H60 -5.8814 -9.3996 0.3882 H 1 TYR 0.2540
|
| 138 |
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@<TRIPOS>BOND
|
| 139 |
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1 2 1 1
|
| 140 |
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2 2 5 1
|
| 141 |
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3 3 2 1
|
| 142 |
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4 3 4 2
|
| 143 |
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|
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|
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129 124 125 1
|
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@<TRIPOS>SUBSTRUCTURE
|
| 269 |
+
1 LYS 1
|
| 270 |
+
|
1abt/1abt_ligand.sdf
ADDED
|
@@ -0,0 +1,256 @@
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| 1 |
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1abt_ligand
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| 98 |
+
-8.0853 5.3207 7.5266 H 0 0 0 0 0
|
| 99 |
+
-9.6298 4.9474 9.4444 H 0 0 0 0 0
|
| 100 |
+
-4.3553 -1.6158 7.6657 H 0 0 0 0 0
|
| 101 |
+
-3.0320 -2.9063 5.4872 H 0 0 0 0 0
|
| 102 |
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-3.1768 -5.0056 6.8412 H 0 0 0 0 0
|
| 103 |
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-1.1456 -3.6753 6.7876 H 0 0 0 0 0
|
| 104 |
+
-1.7806 -2.5893 8.0480 H 0 0 0 0 0
|
| 105 |
+
-1.4030 -4.2845 8.4410 H 0 0 0 0 0
|
| 106 |
+
-4.2261 -3.1554 9.0055 H 0 0 0 0 0
|
| 107 |
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-5.0538 -4.5631 8.2952 H 0 0 0 0 0
|
| 108 |
+
-3.5900 -4.7955 9.2824 H 0 0 0 0 0
|
| 109 |
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-3.7900 -4.1112 3.9644 H 0 0 0 0 0
|
| 110 |
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-6.3783 -5.6061 4.2662 H 0 0 0 0 0
|
| 111 |
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-6.2456 -5.5424 1.6468 H 0 0 0 0 0
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| 112 |
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-5.2872 -4.0577 1.9583 H 0 0 0 0 0
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| 113 |
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-8.5968 -5.7148 2.3320 H 0 0 0 0 0
|
| 114 |
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-6.2964 -2.0754 2.9137 H 0 0 0 0 0
|
| 115 |
+
-10.7275 -4.4130 2.6537 H 0 0 0 0 0
|
| 116 |
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-8.4259 -0.7730 3.2323 H 0 0 0 0 0
|
| 117 |
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-11.5883 -2.4128 3.0765 H 0 0 0 0 0
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| 118 |
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-6.4643 -7.6441 3.5126 H 0 0 0 0 0
|
| 119 |
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-3.8017 -8.9258 3.1942 H 0 0 0 0 0
|
| 120 |
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-4.9657 -10.9254 4.4010 H 0 0 0 0 0
|
| 121 |
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-6.1924 -9.6686 4.8918 H 0 0 0 0 0
|
| 122 |
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-5.3090 -7.5818 6.1297 H 0 0 0 0 0
|
| 123 |
+
-3.0509 -11.2606 5.6682 H 0 0 0 0 0
|
| 124 |
+
-4.1596 -7.1420 8.3145 H 0 0 0 0 0
|
| 125 |
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-1.9130 -10.8376 7.8623 H 0 0 0 0 0
|
| 126 |
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-2.6439 -7.8953 9.7420 H 0 0 0 0 0
|
| 127 |
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-6.6079 -8.6928 1.5744 H 0 0 0 0 0
|
| 128 |
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2 1 1 0 0 0
|
| 129 |
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2 5 1 0 0 0
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| 130 |
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3 2 1 0 0 0
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| 131 |
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| 132 |
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| 133 |
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| 134 |
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| 135 |
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| 136 |
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| 137 |
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| 138 |
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| 139 |
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| 140 |
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| 141 |
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| 142 |
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| 143 |
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| 144 |
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19 18 4 0 0 0
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| 145 |
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16 18 4 0 0 0
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| 146 |
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10 3 1 0 0 0
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| 147 |
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21 20 1 0 0 0
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| 148 |
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21 24 1 0 0 0
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| 149 |
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22 21 1 0 0 0
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| 150 |
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22 23 2 0 0 0
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| 151 |
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24 25 1 0 0 0
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| 152 |
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25 26 4 0 0 0
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| 153 |
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| 154 |
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| 155 |
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| 156 |
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29 31 4 0 0 0
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| 157 |
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29 28 4 0 0 0
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| 158 |
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26 28 4 0 0 0
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| 159 |
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31 33 4 0 0 0
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| 160 |
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| 161 |
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| 162 |
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| 163 |
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| 204 |
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| 205 |
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7 74 1 0 0 0
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| 206 |
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7 75 1 0 0 0
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| 207 |
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8 76 1 0 0 0
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| 208 |
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8 77 1 0 0 0
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| 209 |
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9 78 1 0 0 0
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| 210 |
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9 79 1 0 0 0
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| 211 |
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9 80 1 0 0 0
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| 212 |
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10 81 1 0 0 0
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| 213 |
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11 82 1 0 0 0
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| 214 |
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14 83 1 0 0 0
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| 215 |
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14 84 1 0 0 0
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| 216 |
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17 85 1 0 0 0
|
| 217 |
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18 86 1 0 0 0
|
| 218 |
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20 87 1 0 0 0
|
| 219 |
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21 88 1 0 0 0
|
| 220 |
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24 89 1 0 0 0
|
| 221 |
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24 90 1 0 0 0
|
| 222 |
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26 91 1 0 0 0
|
| 223 |
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30 92 1 0 0 0
|
| 224 |
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31 93 1 0 0 0
|
| 225 |
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32 94 1 0 0 0
|
| 226 |
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33 95 1 0 0 0
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| 227 |
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34 96 1 0 0 0
|
| 228 |
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35 97 1 0 0 0
|
| 229 |
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38 98 1 0 0 0
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| 230 |
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39 99 1 0 0 0
|
| 231 |
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39100 1 0 0 0
|
| 232 |
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39101 1 0 0 0
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| 233 |
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40102 1 0 0 0
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| 234 |
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40103 1 0 0 0
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| 235 |
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40104 1 0 0 0
|
| 236 |
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41105 1 0 0 0
|
| 237 |
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42106 1 0 0 0
|
| 238 |
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45107 1 0 0 0
|
| 239 |
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45108 1 0 0 0
|
| 240 |
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47109 1 0 0 0
|
| 241 |
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48110 1 0 0 0
|
| 242 |
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49111 1 0 0 0
|
| 243 |
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50112 1 0 0 0
|
| 244 |
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52113 1 0 0 0
|
| 245 |
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53114 1 0 0 0
|
| 246 |
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54115 1 0 0 0
|
| 247 |
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57116 1 0 0 0
|
| 248 |
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| 249 |
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| 250 |
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60119 1 0 0 0
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| 251 |
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| 252 |
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62121 1 0 0 0
|
| 253 |
+
64122 1 0 0 0
|
| 254 |
+
65123 1 0 0 0
|
| 255 |
+
M END
|
| 256 |
+
$$$$
|
1abt/1abt_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
@@ -0,0 +1,552 @@
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| 1 |
+
ATOM 1 C ILE A 1 -0.044 12.037 -4.631 1.00 93.32 C
|
| 2 |
+
ATOM 2 CA ILE A 1 1.208 12.810 -5.043 1.00 92.94 C
|
| 3 |
+
ATOM 3 CB ILE A 1 2.475 12.086 -4.534 1.00 90.74 C
|
| 4 |
+
ATOM 4 CD1 ILE A 1 4.123 10.222 -5.145 1.00 76.63 C
|
| 5 |
+
ATOM 5 CG1 ILE A 1 2.746 10.831 -5.371 1.00 81.10 C
|
| 6 |
+
ATOM 6 CG2 ILE A 1 2.336 11.735 -3.049 1.00 80.67 C
|
| 7 |
+
ATOM 7 N ILE A 1 1.133 14.175 -4.537 1.00 91.83 N
|
| 8 |
+
ATOM 8 O ILE A 1 -0.695 12.379 -3.642 1.00 92.30 O
|
| 9 |
+
ATOM 9 C VAL A 2 -1.165 8.829 -4.851 1.00 94.17 C
|
| 10 |
+
ATOM 10 CA VAL A 2 -1.636 10.250 -5.154 1.00 94.21 C
|
| 11 |
+
ATOM 11 CB VAL A 2 -2.612 10.243 -6.352 1.00 92.90 C
|
| 12 |
+
ATOM 12 CG1 VAL A 2 -3.809 9.336 -6.069 1.00 84.14 C
|
| 13 |
+
ATOM 13 CG2 VAL A 2 -3.078 11.663 -6.669 1.00 84.10 C
|
| 14 |
+
ATOM 14 N VAL A 2 -0.485 11.110 -5.405 1.00 94.01 N
|
| 15 |
+
ATOM 15 O VAL A 2 -0.385 8.251 -5.612 1.00 93.53 O
|
| 16 |
+
ATOM 16 C CYS A 3 -2.479 6.056 -3.044 1.00 92.71 C
|
| 17 |
+
ATOM 17 CA CYS A 3 -1.256 6.930 -3.295 1.00 93.67 C
|
| 18 |
+
ATOM 18 CB CYS A 3 -0.394 6.991 -2.034 1.00 92.69 C
|
| 19 |
+
ATOM 19 N CYS A 3 -1.650 8.271 -3.712 1.00 93.30 N
|
| 20 |
+
ATOM 20 O CYS A 3 -3.548 6.561 -2.695 1.00 91.18 O
|
| 21 |
+
ATOM 21 SG CYS A 3 1.101 7.986 -2.223 1.00 91.44 S
|
| 22 |
+
ATOM 22 C HIS A 4 -3.219 3.751 -1.159 1.00 91.63 C
|
| 23 |
+
ATOM 23 CA HIS A 4 -3.290 3.823 -2.681 1.00 92.01 C
|
| 24 |
+
ATOM 24 CB HIS A 4 -3.103 2.430 -3.283 1.00 90.43 C
|
| 25 |
+
ATOM 25 CD2 HIS A 4 -2.624 2.262 -5.827 1.00 78.88 C
|
| 26 |
+
ATOM 26 CE1 HIS A 4 -4.697 2.304 -6.537 1.00 81.23 C
|
| 27 |
+
ATOM 27 CG HIS A 4 -3.427 2.357 -4.741 1.00 84.96 C
|
| 28 |
+
ATOM 28 N HIS A 4 -2.293 4.746 -3.212 1.00 91.61 N
|
| 29 |
+
ATOM 29 ND1 HIS A 4 -4.720 2.381 -5.218 1.00 74.49 N
|
| 30 |
+
ATOM 30 NE2 HIS A 4 -3.437 2.232 -6.932 1.00 80.12 N
|
| 31 |
+
ATOM 31 O HIS A 4 -2.138 3.871 -0.578 1.00 90.59 O
|
| 32 |
+
ATOM 32 C THR A 5 -5.362 2.413 1.391 1.00 91.69 C
|
| 33 |
+
ATOM 33 CA THR A 5 -4.383 3.476 0.900 1.00 92.11 C
|
| 34 |
+
ATOM 34 CB THR A 5 -4.762 4.843 1.497 1.00 90.69 C
|
| 35 |
+
ATOM 35 CG2 THR A 5 -6.117 5.314 0.977 1.00 78.92 C
|
| 36 |
+
ATOM 36 N THR A 5 -4.361 3.522 -0.559 1.00 92.21 N
|
| 37 |
+
ATOM 37 O THR A 5 -6.366 2.134 0.733 1.00 90.44 O
|
| 38 |
+
ATOM 38 OG1 THR A 5 -4.823 4.734 2.925 1.00 80.31 O
|
| 39 |
+
ATOM 39 C THR A 6 -6.644 1.612 4.374 1.00 89.31 C
|
| 40 |
+
ATOM 40 CA THR A 6 -5.949 0.904 3.214 1.00 90.18 C
|
| 41 |
+
ATOM 41 CB THR A 6 -5.168 -0.312 3.747 1.00 88.64 C
|
| 42 |
+
ATOM 42 CG2 THR A 6 -4.655 -1.180 2.602 1.00 79.36 C
|
| 43 |
+
ATOM 43 N THR A 6 -5.073 1.824 2.498 1.00 90.50 N
|
| 44 |
+
ATOM 44 O THR A 6 -7.336 0.976 5.172 1.00 86.92 O
|
| 45 |
+
ATOM 45 OG1 THR A 6 -4.053 0.146 4.521 1.00 81.78 O
|
| 46 |
+
ATOM 46 C ALA A 7 -8.556 3.764 5.395 1.00 84.49 C
|
| 47 |
+
ATOM 47 CA ALA A 7 -7.051 3.649 5.620 1.00 85.44 C
|
| 48 |
+
ATOM 48 CB ALA A 7 -6.430 5.036 5.769 1.00 83.12 C
|
| 49 |
+
ATOM 49 N ALA A 7 -6.410 2.919 4.528 1.00 85.71 N
|
| 50 |
+
ATOM 50 O ALA A 7 -9.311 4.027 6.333 1.00 81.89 O
|
| 51 |
+
ATOM 51 C THR A 8 -10.674 2.233 3.189 1.00 81.17 C
|
| 52 |
+
ATOM 52 CA THR A 8 -10.271 3.586 3.771 1.00 81.77 C
|
| 53 |
+
ATOM 53 CB THR A 8 -10.572 4.697 2.748 1.00 79.23 C
|
| 54 |
+
ATOM 54 CG2 THR A 8 -10.172 6.066 3.289 1.00 72.00 C
|
| 55 |
+
ATOM 55 N THR A 8 -8.864 3.585 4.154 1.00 82.33 N
|
| 56 |
+
ATOM 56 O THR A 8 -9.815 1.432 2.816 1.00 79.16 O
|
| 57 |
+
ATOM 57 OG1 THR A 8 -9.840 4.440 1.542 1.00 73.37 O
|
| 58 |
+
ATOM 58 C SER A 9 -13.596 1.120 1.735 1.00 82.09 C
|
| 59 |
+
ATOM 59 CA SER A 9 -12.468 0.704 2.673 1.00 81.83 C
|
| 60 |
+
ATOM 60 CB SER A 9 -12.998 -0.281 3.715 1.00 76.57 C
|
| 61 |
+
ATOM 61 N SER A 9 -11.866 1.864 3.322 1.00 81.55 N
|
| 62 |
+
ATOM 62 O SER A 9 -14.480 1.888 2.119 1.00 79.19 O
|
| 63 |
+
ATOM 63 OG SER A 9 -13.551 -1.426 3.091 1.00 66.88 O
|
| 64 |
+
ATOM 64 C PRO A 10 -11.062 0.514 -0.250 1.00 83.63 C
|
| 65 |
+
ATOM 65 CA PRO A 10 -12.377 -0.220 0.007 1.00 83.67 C
|
| 66 |
+
ATOM 66 CB PRO A 10 -13.036 -0.634 -1.312 1.00 81.04 C
|
| 67 |
+
ATOM 67 CD PRO A 10 -14.394 1.194 -0.460 1.00 74.94 C
|
| 68 |
+
ATOM 68 CG PRO A 10 -13.872 0.539 -1.707 1.00 77.07 C
|
| 69 |
+
ATOM 69 N PRO A 10 -13.388 0.632 0.635 1.00 82.75 N
|
| 70 |
+
ATOM 70 O PRO A 10 -10.972 1.723 -0.020 1.00 81.45 O
|
| 71 |
+
ATOM 71 C ILE A 11 -8.993 1.487 -1.967 1.00 86.28 C
|
| 72 |
+
ATOM 72 CA ILE A 11 -8.708 0.378 -0.956 1.00 86.24 C
|
| 73 |
+
ATOM 73 CB ILE A 11 -7.720 -0.649 -1.552 1.00 84.63 C
|
| 74 |
+
ATOM 74 CD1 ILE A 11 -6.632 -2.916 -1.053 1.00 76.33 C
|
| 75 |
+
ATOM 75 CG1 ILE A 11 -7.311 -1.675 -0.488 1.00 79.58 C
|
| 76 |
+
ATOM 76 CG2 ILE A 11 -6.492 0.057 -2.134 1.00 79.20 C
|
| 77 |
+
ATOM 77 N ILE A 11 -9.960 -0.255 -0.555 1.00 85.76 N
|
| 78 |
+
ATOM 78 O ILE A 11 -9.730 1.280 -2.934 1.00 84.63 O
|
| 79 |
+
ATOM 79 C SER A 12 -7.482 4.571 -2.846 1.00 88.54 C
|
| 80 |
+
ATOM 80 CA SER A 12 -8.750 3.760 -2.606 1.00 87.62 C
|
| 81 |
+
ATOM 81 CB SER A 12 -9.821 4.648 -1.973 1.00 85.76 C
|
| 82 |
+
ATOM 82 N SER A 12 -8.484 2.598 -1.763 1.00 87.41 N
|
| 83 |
+
ATOM 83 O SER A 12 -6.489 4.407 -2.132 1.00 88.04 O
|
| 84 |
+
ATOM 84 OG SER A 12 -9.403 5.111 -0.700 1.00 78.10 O
|
| 85 |
+
ATOM 85 C ALA A 13 -6.757 7.602 -3.508 1.00 90.12 C
|
| 86 |
+
ATOM 86 CA ALA A 13 -6.467 6.248 -4.149 1.00 89.95 C
|
| 87 |
+
ATOM 87 CB ALA A 13 -6.265 6.408 -5.654 1.00 88.09 C
|
| 88 |
+
ATOM 88 N ALA A 13 -7.545 5.299 -3.879 1.00 89.50 N
|
| 89 |
+
ATOM 89 O ALA A 13 -7.864 8.131 -3.631 1.00 89.08 O
|
| 90 |
+
ATOM 90 C VAL A 14 -4.910 10.353 -2.490 1.00 93.54 C
|
| 91 |
+
ATOM 91 CA VAL A 14 -6.064 9.404 -2.176 1.00 92.76 C
|
| 92 |
+
ATOM 92 CB VAL A 14 -6.193 9.211 -0.648 1.00 91.25 C
|
| 93 |
+
ATOM 93 CG1 VAL A 14 -7.403 8.339 -0.315 1.00 80.00 C
|
| 94 |
+
ATOM 94 CG2 VAL A 14 -4.915 8.599 -0.078 1.00 79.43 C
|
| 95 |
+
ATOM 95 N VAL A 14 -5.859 8.132 -2.861 1.00 92.54 N
|
| 96 |
+
ATOM 96 O VAL A 14 -3.769 9.918 -2.663 1.00 93.24 O
|
| 97 |
+
ATOM 97 C THR A 15 -3.475 12.840 -1.288 1.00 94.92 C
|
| 98 |
+
ATOM 98 CA THR A 15 -4.173 12.702 -2.637 1.00 94.88 C
|
| 99 |
+
ATOM 99 CB THR A 15 -4.739 14.067 -3.068 1.00 93.86 C
|
| 100 |
+
ATOM 100 CG2 THR A 15 -3.636 15.116 -3.159 1.00 88.35 C
|
| 101 |
+
ATOM 101 N THR A 15 -5.222 11.690 -2.575 1.00 94.68 N
|
| 102 |
+
ATOM 102 O THR A 15 -4.124 13.088 -0.269 1.00 94.34 O
|
| 103 |
+
ATOM 103 OG1 THR A 15 -5.366 13.936 -4.350 1.00 89.42 O
|
| 104 |
+
ATOM 104 C CYS A 16 -1.489 14.073 0.612 1.00 94.40 C
|
| 105 |
+
ATOM 105 CA CYS A 16 -1.449 12.685 -0.016 1.00 94.96 C
|
| 106 |
+
ATOM 106 CB CYS A 16 -0.000 12.274 -0.276 1.00 94.08 C
|
| 107 |
+
ATOM 107 N CYS A 16 -2.222 12.649 -1.253 1.00 94.63 N
|
| 108 |
+
ATOM 108 O CYS A 16 -1.469 15.080 -0.097 1.00 93.42 O
|
| 109 |
+
ATOM 109 SG CYS A 16 0.183 10.566 -0.835 1.00 94.71 S
|
| 110 |
+
ATOM 110 C PRO A 17 -0.172 16.184 2.295 1.00 94.23 C
|
| 111 |
+
ATOM 111 CA PRO A 17 -1.498 15.480 2.575 1.00 93.99 C
|
| 112 |
+
ATOM 112 CB PRO A 17 -1.622 15.120 4.058 1.00 92.84 C
|
| 113 |
+
ATOM 113 CD PRO A 17 -1.834 13.041 2.814 1.00 87.78 C
|
| 114 |
+
ATOM 114 CG PRO A 17 -2.237 13.758 4.070 1.00 88.82 C
|
| 115 |
+
ATOM 115 N PRO A 17 -1.602 14.181 1.903 1.00 93.98 N
|
| 116 |
+
ATOM 116 O PRO A 17 0.815 15.534 1.945 1.00 93.72 O
|
| 117 |
+
ATOM 117 C PRO A 18 2.203 17.687 3.133 1.00 92.75 C
|
| 118 |
+
ATOM 118 CA PRO A 18 1.040 18.227 2.305 1.00 93.11 C
|
| 119 |
+
ATOM 119 CB PRO A 18 0.678 19.651 2.737 1.00 91.52 C
|
| 120 |
+
ATOM 120 CD PRO A 18 -1.377 18.353 2.833 1.00 85.29 C
|
| 121 |
+
ATOM 121 CG PRO A 18 -0.809 19.724 2.603 1.00 87.15 C
|
| 122 |
+
ATOM 122 N PRO A 18 -0.202 17.483 2.522 1.00 93.28 N
|
| 123 |
+
ATOM 123 O PRO A 18 2.027 17.351 4.307 1.00 91.12 O
|
| 124 |
+
ATOM 124 C GLY A 19 4.776 15.537 3.053 1.00 92.82 C
|
| 125 |
+
ATOM 125 CA GLY A 19 4.543 17.027 3.218 1.00 92.97 C
|
| 126 |
+
ATOM 126 N GLY A 19 3.354 17.500 2.526 1.00 93.34 N
|
| 127 |
+
ATOM 127 O GLY A 19 5.862 15.037 3.355 1.00 91.33 O
|
| 128 |
+
ATOM 128 C GLU A 20 3.962 13.151 0.940 1.00 94.23 C
|
| 129 |
+
ATOM 129 CA GLU A 20 3.838 13.422 2.437 1.00 95.06 C
|
| 130 |
+
ATOM 130 CB GLU A 20 2.654 12.644 3.016 1.00 93.92 C
|
| 131 |
+
ATOM 131 CD GLU A 20 1.466 11.817 5.103 1.00 85.99 C
|
| 132 |
+
ATOM 132 CG GLU A 20 2.559 12.706 4.533 1.00 89.66 C
|
| 133 |
+
ATOM 133 N GLU A 20 3.693 14.850 2.704 1.00 95.15 N
|
| 134 |
+
ATOM 134 O GLU A 20 2.955 13.077 0.232 1.00 92.19 O
|
| 135 |
+
ATOM 135 OE1 GLU A 20 0.990 10.906 4.389 1.00 86.15 O
|
| 136 |
+
ATOM 136 OE2 GLU A 20 1.082 12.033 6.275 1.00 87.59 O
|
| 137 |
+
ATOM 137 C ASN A 21 5.819 11.378 -1.357 1.00 95.00 C
|
| 138 |
+
ATOM 138 CA ASN A 21 5.477 12.811 -0.955 1.00 95.03 C
|
| 139 |
+
ATOM 139 CB ASN A 21 6.610 13.758 -1.354 1.00 92.99 C
|
| 140 |
+
ATOM 140 CG ASN A 21 6.266 15.215 -1.113 1.00 83.35 C
|
| 141 |
+
ATOM 141 N ASN A 21 5.201 12.916 0.473 1.00 94.97 N
|
| 142 |
+
ATOM 142 ND2 ASN A 21 7.202 15.957 -0.533 1.00 73.93 N
|
| 143 |
+
ATOM 143 O ASN A 21 6.370 11.146 -2.434 1.00 93.78 O
|
| 144 |
+
ATOM 144 OD1 ASN A 21 5.167 15.668 -1.442 1.00 72.75 O
|
| 145 |
+
ATOM 145 C LEU A 22 4.643 8.180 -0.613 1.00 95.33 C
|
| 146 |
+
ATOM 146 CA LEU A 22 5.888 9.046 -0.772 1.00 95.33 C
|
| 147 |
+
ATOM 147 CB LEU A 22 6.996 8.543 0.157 1.00 94.54 C
|
| 148 |
+
ATOM 148 CD1 LEU A 22 9.260 8.826 1.195 1.00 85.18 C
|
| 149 |
+
ATOM 149 CD2 LEU A 22 8.992 9.005 -1.293 1.00 84.54 C
|
| 150 |
+
ATOM 150 CG LEU A 22 8.341 9.265 0.061 1.00 90.99 C
|
| 151 |
+
ATOM 151 N LEU A 22 5.585 10.447 -0.495 1.00 95.27 N
|
| 152 |
+
ATOM 152 O LEU A 22 3.805 8.441 0.253 1.00 94.88 O
|
| 153 |
+
ATOM 153 C CYS A 23 4.334 4.974 -0.716 1.00 94.33 C
|
| 154 |
+
ATOM 154 CA CYS A 23 3.595 6.152 -1.341 1.00 94.81 C
|
| 155 |
+
ATOM 155 CB CYS A 23 2.972 5.727 -2.671 1.00 93.80 C
|
| 156 |
+
ATOM 156 N CYS A 23 4.490 7.287 -1.535 1.00 94.60 N
|
| 157 |
+
ATOM 157 O CYS A 23 5.477 4.690 -1.079 1.00 93.44 O
|
| 158 |
+
ATOM 158 SG CYS A 23 2.102 7.059 -3.526 1.00 87.21 S
|
| 159 |
+
ATOM 159 C TYR A 24 3.442 1.896 0.732 1.00 94.01 C
|
| 160 |
+
ATOM 160 CA TYR A 24 4.360 3.111 0.777 1.00 94.27 C
|
| 161 |
+
ATOM 161 CB TYR A 24 4.834 3.354 2.213 1.00 93.91 C
|
| 162 |
+
ATOM 162 CD1 TYR A 24 3.020 4.522 3.526 1.00 92.11 C
|
| 163 |
+
ATOM 163 CD2 TYR A 24 3.361 2.185 3.894 1.00 91.74 C
|
| 164 |
+
ATOM 164 CE1 TYR A 24 1.992 4.526 4.463 1.00 91.00 C
|
| 165 |
+
ATOM 165 CE2 TYR A 24 2.334 2.179 4.833 1.00 90.92 C
|
| 166 |
+
ATOM 166 CG TYR A 24 3.718 3.354 3.228 1.00 93.30 C
|
| 167 |
+
ATOM 167 CZ TYR A 24 1.657 3.352 5.111 1.00 90.17 C
|
| 168 |
+
ATOM 168 N TYR A 24 3.687 4.294 0.253 1.00 94.25 N
|
| 169 |
+
ATOM 169 O TYR A 24 2.217 2.035 0.737 1.00 93.36 O
|
| 170 |
+
ATOM 170 OH TYR A 24 0.640 3.350 6.039 1.00 88.21 O
|
| 171 |
+
ATOM 171 C ARG A 25 4.243 -1.334 1.871 1.00 92.64 C
|
| 172 |
+
ATOM 172 CA ARG A 25 3.484 -0.522 0.827 1.00 92.75 C
|
| 173 |
+
ATOM 173 CB ARG A 25 3.436 -1.286 -0.498 1.00 91.60 C
|
| 174 |
+
ATOM 174 CD ARG A 25 2.827 -3.400 -1.724 1.00 84.72 C
|
| 175 |
+
ATOM 175 CG ARG A 25 2.790 -2.658 -0.395 1.00 86.86 C
|
| 176 |
+
ATOM 176 CZ ARG A 25 4.571 -4.316 -3.219 1.00 76.75 C
|
| 177 |
+
ATOM 177 N ARG A 25 4.092 0.792 0.640 1.00 92.90 N
|
| 178 |
+
ATOM 178 NE ARG A 25 4.161 -3.911 -2.019 1.00 79.62 N
|
| 179 |
+
ATOM 179 NH1 ARG A 25 3.751 -4.276 -4.263 1.00 64.10 N
|
| 180 |
+
ATOM 180 NH2 ARG A 25 5.808 -4.763 -3.376 1.00 63.76 N
|
| 181 |
+
ATOM 181 O ARG A 25 5.454 -1.533 1.750 1.00 91.83 O
|
| 182 |
+
ATOM 182 C LYS A 26 3.317 -3.886 3.961 1.00 92.22 C
|
| 183 |
+
ATOM 183 CA LYS A 26 4.044 -2.544 3.922 1.00 92.38 C
|
| 184 |
+
ATOM 184 CB LYS A 26 3.911 -1.837 5.271 1.00 90.69 C
|
| 185 |
+
ATOM 185 CD LYS A 26 4.705 -1.620 7.650 1.00 78.20 C
|
| 186 |
+
ATOM 186 CE LYS A 26 5.384 -2.329 8.815 1.00 70.50 C
|
| 187 |
+
ATOM 187 CG LYS A 26 4.733 -2.469 6.385 1.00 81.99 C
|
| 188 |
+
ATOM 188 N LYS A 26 3.530 -1.700 2.847 1.00 92.71 N
|
| 189 |
+
ATOM 189 NZ LYS A 26 5.248 -1.558 10.086 1.00 63.35 N
|
| 190 |
+
ATOM 190 O LYS A 26 2.085 -3.931 3.974 1.00 91.20 O
|
| 191 |
+
ATOM 191 C MET A 27 4.211 -7.200 5.004 1.00 90.40 C
|
| 192 |
+
ATOM 192 CA MET A 27 3.560 -6.322 3.941 1.00 90.52 C
|
| 193 |
+
ATOM 193 CB MET A 27 3.721 -6.964 2.562 1.00 89.23 C
|
| 194 |
+
ATOM 194 CE MET A 27 5.021 -7.220 -0.265 1.00 75.59 C
|
| 195 |
+
ATOM 195 CG MET A 27 3.060 -6.180 1.440 1.00 84.65 C
|
| 196 |
+
ATOM 196 N MET A 27 4.131 -4.979 3.953 1.00 90.61 N
|
| 197 |
+
ATOM 197 O MET A 27 5.422 -7.128 5.218 1.00 89.44 O
|
| 198 |
+
ATOM 198 SD MET A 27 3.220 -7.012 -0.188 1.00 83.36 S
|
| 199 |
+
ATOM 199 C TRP A 28 3.025 -10.122 6.740 1.00 89.82 C
|
| 200 |
+
ATOM 200 CA TRP A 28 3.946 -8.915 6.595 1.00 90.14 C
|
| 201 |
+
ATOM 201 CB TRP A 28 4.129 -8.232 7.953 1.00 89.15 C
|
| 202 |
+
ATOM 202 CD1 TRP A 28 2.136 -8.526 9.544 1.00 81.89 C
|
| 203 |
+
ATOM 203 CD2 TRP A 28 2.109 -6.619 8.371 1.00 82.85 C
|
| 204 |
+
ATOM 204 CE2 TRP A 28 0.965 -6.656 9.200 1.00 84.21 C
|
| 205 |
+
ATOM 205 CE3 TRP A 28 2.308 -5.509 7.539 1.00 85.20 C
|
| 206 |
+
ATOM 206 CG TRP A 28 2.842 -7.824 8.608 1.00 85.97 C
|
| 207 |
+
ATOM 207 CH2 TRP A 28 0.242 -4.551 8.394 1.00 81.64 C
|
| 208 |
+
ATOM 208 CZ2 TRP A 28 0.023 -5.625 9.219 1.00 82.96 C
|
| 209 |
+
ATOM 209 CZ3 TRP A 28 1.369 -4.484 7.559 1.00 82.88 C
|
| 210 |
+
ATOM 210 N TRP A 28 3.419 -7.972 5.614 1.00 90.00 N
|
| 211 |
+
ATOM 211 NE1 TRP A 28 1.005 -7.828 9.904 1.00 84.63 N
|
| 212 |
+
ATOM 212 O TRP A 28 1.893 -10.110 6.251 1.00 88.56 O
|
| 213 |
+
ATOM 213 C CYS A 29 2.289 -12.413 9.034 1.00 88.44 C
|
| 214 |
+
ATOM 214 CA CYS A 29 2.740 -12.353 7.580 1.00 88.77 C
|
| 215 |
+
ATOM 215 CB CYS A 29 3.552 -13.602 7.236 1.00 86.70 C
|
| 216 |
+
ATOM 216 N CYS A 29 3.521 -11.148 7.325 1.00 89.17 N
|
| 217 |
+
ATOM 217 O CYS A 29 3.097 -12.231 9.947 1.00 86.67 O
|
| 218 |
+
ATOM 218 SG CYS A 29 3.509 -14.038 5.484 1.00 78.34 S
|
| 219 |
+
ATOM 219 C ASP A 30 0.054 -14.275 10.659 1.00 86.57 C
|
| 220 |
+
ATOM 220 CA ASP A 30 0.533 -12.829 10.537 1.00 86.44 C
|
| 221 |
+
ATOM 221 CB ASP A 30 -0.597 -11.868 10.913 1.00 85.22 C
|
| 222 |
+
ATOM 222 CG ASP A 30 -1.844 -12.059 10.068 1.00 82.92 C
|
| 223 |
+
ATOM 223 N ASP A 30 1.017 -12.550 9.188 1.00 86.47 N
|
| 224 |
+
ATOM 224 O ASP A 30 0.361 -15.110 9.807 1.00 85.11 O
|
| 225 |
+
ATOM 225 OD1 ASP A 30 -1.887 -13.001 9.248 1.00 81.94 O
|
| 226 |
+
ATOM 226 OD2 ASP A 30 -2.792 -11.258 10.222 1.00 81.29 O
|
| 227 |
+
ATOM 227 C ALA A 31 -1.979 -16.518 10.863 1.00 87.04 C
|
| 228 |
+
ATOM 228 CA ALA A 31 -1.106 -15.952 11.979 1.00 86.94 C
|
| 229 |
+
ATOM 229 CB ALA A 31 -1.845 -16.015 13.313 1.00 85.36 C
|
| 230 |
+
ATOM 230 N ALA A 31 -0.703 -14.579 11.685 1.00 86.74 N
|
| 231 |
+
ATOM 231 O ALA A 31 -2.111 -17.737 10.727 1.00 85.69 O
|
| 232 |
+
ATOM 232 C PHE A 32 -2.896 -16.117 7.542 1.00 85.46 C
|
| 233 |
+
ATOM 233 CA PHE A 32 -3.507 -16.208 8.935 1.00 86.37 C
|
| 234 |
+
ATOM 234 CB PHE A 32 -4.795 -15.381 8.998 1.00 84.13 C
|
| 235 |
+
ATOM 235 CD1 PHE A 32 -6.172 -16.559 10.744 1.00 76.69 C
|
| 236 |
+
ATOM 236 CD2 PHE A 32 -5.431 -14.329 11.191 1.00 77.56 C
|
| 237 |
+
ATOM 237 CE1 PHE A 32 -6.807 -16.602 11.983 1.00 77.75 C
|
| 238 |
+
ATOM 238 CE2 PHE A 32 -6.063 -14.365 12.432 1.00 78.53 C
|
| 239 |
+
ATOM 239 CG PHE A 32 -5.480 -15.424 10.337 1.00 80.89 C
|
| 240 |
+
ATOM 240 CZ PHE A 32 -6.751 -15.502 12.824 1.00 75.19 C
|
| 241 |
+
ATOM 241 N PHE A 32 -2.560 -15.760 9.948 1.00 86.04 N
|
| 242 |
+
ATOM 242 O PHE A 32 -3.612 -16.160 6.540 1.00 83.17 O
|
| 243 |
+
ATOM 243 C CYS A 33 -1.067 -16.789 5.397 1.00 85.00 C
|
| 244 |
+
ATOM 244 CA CYS A 33 -0.932 -15.587 6.324 1.00 86.42 C
|
| 245 |
+
ATOM 245 CB CYS A 33 0.546 -15.266 6.546 1.00 83.19 C
|
| 246 |
+
ATOM 246 N CYS A 33 -1.598 -15.834 7.599 1.00 86.19 N
|
| 247 |
+
ATOM 247 O CYS A 33 -1.179 -16.631 4.181 1.00 82.22 O
|
| 248 |
+
ATOM 248 SG CYS A 33 1.395 -14.689 5.060 1.00 71.34 S
|
| 249 |
+
ATOM 249 C SER A 34 -2.540 -19.289 4.395 1.00 85.00 C
|
| 250 |
+
ATOM 250 CA SER A 34 -1.200 -19.235 5.121 1.00 85.58 C
|
| 251 |
+
ATOM 251 CB SER A 34 -1.005 -20.508 5.945 1.00 83.39 C
|
| 252 |
+
ATOM 252 N SER A 34 -1.107 -18.054 5.972 1.00 85.76 N
|
| 253 |
+
ATOM 253 O SER A 34 -2.617 -19.753 3.255 1.00 83.16 O
|
| 254 |
+
ATOM 254 OG SER A 34 -1.938 -20.565 7.009 1.00 74.65 O
|
| 255 |
+
ATOM 255 C SER A 35 -5.220 -17.590 3.576 1.00 83.92 C
|
| 256 |
+
ATOM 256 CA SER A 35 -4.844 -18.864 4.328 1.00 85.34 C
|
| 257 |
+
ATOM 257 CB SER A 35 -5.874 -19.140 5.424 1.00 83.32 C
|
| 258 |
+
ATOM 258 N SER A 35 -3.504 -18.764 4.899 1.00 85.75 N
|
| 259 |
+
ATOM 259 O SER A 35 -5.853 -17.652 2.520 1.00 82.03 O
|
| 260 |
+
ATOM 260 OG SER A 35 -5.867 -18.109 6.395 1.00 76.82 O
|
| 261 |
+
ATOM 261 C ARG A 36 -4.285 -14.371 2.778 1.00 83.04 C
|
| 262 |
+
ATOM 262 CA ARG A 36 -5.372 -15.172 3.486 1.00 83.77 C
|
| 263 |
+
ATOM 263 CB ARG A 36 -5.972 -14.346 4.627 1.00 81.16 C
|
| 264 |
+
ATOM 264 CD ARG A 36 -7.820 -14.065 6.315 1.00 70.61 C
|
| 265 |
+
ATOM 265 CG ARG A 36 -7.213 -14.967 5.251 1.00 73.76 C
|
| 266 |
+
ATOM 266 CZ ARG A 36 -9.661 -14.159 7.964 1.00 62.53 C
|
| 267 |
+
ATOM 267 N ARG A 36 -4.848 -16.437 3.990 1.00 84.41 N
|
| 268 |
+
ATOM 268 NE ARG A 36 -8.980 -14.684 6.949 1.00 61.98 N
|
| 269 |
+
ATOM 269 NH1 ARG A 36 -9.309 -12.986 8.481 1.00 49.58 N
|
| 270 |
+
ATOM 270 NH2 ARG A 36 -10.700 -14.808 8.466 1.00 44.80 N
|
| 271 |
+
ATOM 271 O ARG A 36 -4.569 -13.351 2.148 1.00 80.60 O
|
| 272 |
+
ATOM 272 C GLY A 37 -1.397 -13.028 3.297 1.00 85.50 C
|
| 273 |
+
ATOM 273 CA GLY A 37 -1.912 -14.081 2.334 1.00 85.10 C
|
| 274 |
+
ATOM 274 N GLY A 37 -3.015 -14.860 2.875 1.00 85.02 N
|
| 275 |
+
ATOM 275 O GLY A 37 -1.881 -12.920 4.425 1.00 84.40 O
|
| 276 |
+
ATOM 276 C LYS A 38 -0.729 -10.150 3.998 1.00 87.02 C
|
| 277 |
+
ATOM 277 CA LYS A 38 0.221 -11.301 3.678 1.00 86.74 C
|
| 278 |
+
ATOM 278 CB LYS A 38 1.482 -10.766 3.001 1.00 85.68 C
|
| 279 |
+
ATOM 279 CD LYS A 38 3.855 -11.179 2.266 1.00 82.24 C
|
| 280 |
+
ATOM 280 CE LYS A 38 4.975 -12.203 2.143 1.00 77.50 C
|
| 281 |
+
ATOM 281 CG LYS A 38 2.604 -11.788 2.886 1.00 83.48 C
|
| 282 |
+
ATOM 282 N LYS A 38 -0.430 -12.301 2.837 1.00 86.55 N
|
| 283 |
+
ATOM 283 NZ LYS A 38 6.214 -11.602 1.564 1.00 74.15 N
|
| 284 |
+
ATOM 284 O LYS A 38 -1.618 -9.833 3.204 1.00 86.28 O
|
| 285 |
+
ATOM 285 C VAL A 39 -0.639 -7.279 4.663 1.00 88.90 C
|
| 286 |
+
ATOM 286 CA VAL A 39 -1.305 -8.386 5.477 1.00 88.51 C
|
| 287 |
+
ATOM 287 CB VAL A 39 -1.200 -8.074 6.987 1.00 87.45 C
|
| 288 |
+
ATOM 288 CG1 VAL A 39 -1.848 -6.728 7.306 1.00 83.04 C
|
| 289 |
+
ATOM 289 CG2 VAL A 39 -1.845 -9.190 7.807 1.00 82.49 C
|
| 290 |
+
ATOM 290 N VAL A 39 -0.697 -9.673 5.152 1.00 88.45 N
|
| 291 |
+
ATOM 291 O VAL A 39 0.584 -7.267 4.503 1.00 88.30 O
|
| 292 |
+
ATOM 292 C VAL A 40 -1.369 -4.021 3.845 1.00 89.73 C
|
| 293 |
+
ATOM 293 CA VAL A 40 -0.894 -5.358 3.282 1.00 89.49 C
|
| 294 |
+
ATOM 294 CB VAL A 40 -1.344 -5.508 1.813 1.00 88.52 C
|
| 295 |
+
ATOM 295 CG1 VAL A 40 -0.797 -4.364 0.961 1.00 85.02 C
|
| 296 |
+
ATOM 296 CG2 VAL A 40 -0.895 -6.857 1.253 1.00 84.87 C
|
| 297 |
+
ATOM 297 N VAL A 40 -1.396 -6.449 4.111 1.00 89.41 N
|
| 298 |
+
ATOM 298 O VAL A 40 -2.564 -3.831 4.089 1.00 88.98 O
|
| 299 |
+
ATOM 299 C GLU A 41 -0.257 -0.789 3.457 1.00 92.18 C
|
| 300 |
+
ATOM 300 CA GLU A 41 -0.789 -1.774 4.493 1.00 91.56 C
|
| 301 |
+
ATOM 301 CB GLU A 41 -0.177 -1.476 5.865 1.00 90.28 C
|
| 302 |
+
ATOM 302 CD GLU A 41 0.229 0.265 7.670 1.00 80.75 C
|
| 303 |
+
ATOM 303 CG GLU A 41 -0.556 -0.112 6.424 1.00 84.19 C
|
| 304 |
+
ATOM 304 N GLU A 41 -0.518 -3.154 4.100 1.00 91.40 N
|
| 305 |
+
ATOM 305 O GLU A 41 0.921 -0.836 3.095 1.00 91.83 O
|
| 306 |
+
ATOM 306 OE1 GLU A 41 0.518 -0.628 8.498 1.00 77.47 O
|
| 307 |
+
ATOM 307 OE2 GLU A 41 0.558 1.463 7.819 1.00 74.10 O
|
| 308 |
+
ATOM 308 C LEU A 42 -1.115 2.493 2.493 1.00 92.61 C
|
| 309 |
+
ATOM 309 CA LEU A 42 -0.852 1.087 1.964 1.00 92.56 C
|
| 310 |
+
ATOM 310 CB LEU A 42 -1.675 0.845 0.696 1.00 91.71 C
|
| 311 |
+
ATOM 311 CD1 LEU A 42 -2.624 -0.719 -1.019 1.00 85.82 C
|
| 312 |
+
ATOM 312 CD2 LEU A 42 -0.185 -0.827 -0.440 1.00 86.33 C
|
| 313 |
+
ATOM 313 CG LEU A 42 -1.589 -0.556 0.089 1.00 89.42 C
|
| 314 |
+
ATOM 314 N LEU A 42 -1.165 0.084 2.975 1.00 92.08 N
|
| 315 |
+
ATOM 315 O LEU A 42 -2.007 2.693 3.319 1.00 92.04 O
|
| 316 |
+
ATOM 316 C GLY A 43 0.416 5.814 1.878 1.00 94.06 C
|
| 317 |
+
ATOM 317 CA GLY A 43 -0.622 4.812 2.344 1.00 93.77 C
|
| 318 |
+
ATOM 318 N GLY A 43 -0.319 3.447 1.947 1.00 93.52 N
|
| 319 |
+
ATOM 319 O GLY A 43 1.269 5.492 1.048 1.00 93.66 O
|
| 320 |
+
ATOM 320 C CYS A 44 2.130 8.289 3.285 1.00 94.31 C
|
| 321 |
+
ATOM 321 CA CYS A 44 1.144 8.145 2.133 1.00 94.85 C
|
| 322 |
+
ATOM 322 CB CYS A 44 0.356 9.442 1.959 1.00 93.84 C
|
| 323 |
+
ATOM 323 N CYS A 44 0.239 7.023 2.358 1.00 94.50 N
|
| 324 |
+
ATOM 324 O CYS A 44 1.800 7.986 4.434 1.00 93.40 O
|
| 325 |
+
ATOM 325 SG CYS A 44 -0.793 9.415 0.565 1.00 92.89 S
|
| 326 |
+
ATOM 326 C ALA A 45 5.252 10.152 3.693 1.00 94.44 C
|
| 327 |
+
ATOM 327 CA ALA A 45 4.287 9.030 4.067 1.00 94.25 C
|
| 328 |
+
ATOM 328 CB ALA A 45 5.060 7.749 4.371 1.00 93.32 C
|
| 329 |
+
ATOM 329 N ALA A 45 3.314 8.798 3.003 1.00 94.15 N
|
| 330 |
+
ATOM 330 O ALA A 45 5.516 10.385 2.510 1.00 93.97 O
|
| 331 |
+
ATOM 331 C ALA A 46 8.189 11.183 4.413 1.00 93.80 C
|
| 332 |
+
ATOM 332 CA ALA A 46 6.822 11.850 4.533 1.00 94.15 C
|
| 333 |
+
ATOM 333 CB ALA A 46 6.821 12.852 5.684 1.00 92.94 C
|
| 334 |
+
ATOM 334 N ALA A 46 5.768 10.856 4.720 1.00 94.30 N
|
| 335 |
+
ATOM 335 O ALA A 46 9.036 11.627 3.634 1.00 92.68 O
|
| 336 |
+
ATOM 336 C THR A 47 9.193 7.826 5.031 1.00 93.14 C
|
| 337 |
+
ATOM 337 CA THR A 47 9.593 9.296 5.097 1.00 93.30 C
|
| 338 |
+
ATOM 338 CB THR A 47 10.478 9.537 6.335 1.00 91.66 C
|
| 339 |
+
ATOM 339 CG2 THR A 47 10.994 10.971 6.371 1.00 81.01 C
|
| 340 |
+
ATOM 340 N THR A 47 8.413 10.153 5.115 1.00 93.45 N
|
| 341 |
+
ATOM 341 O THR A 47 8.159 7.433 5.577 1.00 92.21 O
|
| 342 |
+
ATOM 342 OG1 THR A 47 9.710 9.287 7.518 1.00 82.50 O
|
| 343 |
+
ATOM 343 C CYS A 48 9.637 5.039 5.558 1.00 92.28 C
|
| 344 |
+
ATOM 344 CA CYS A 48 9.695 5.703 4.187 1.00 93.01 C
|
| 345 |
+
ATOM 345 CB CYS A 48 10.748 5.013 3.320 1.00 91.25 C
|
| 346 |
+
ATOM 346 N CYS A 48 9.987 7.127 4.310 1.00 93.02 N
|
| 347 |
+
ATOM 347 O CYS A 48 10.558 5.187 6.363 1.00 90.57 O
|
| 348 |
+
ATOM 348 SG CYS A 48 10.229 3.401 2.692 1.00 86.60 S
|
| 349 |
+
ATOM 349 C PRO A 49 9.523 2.727 7.534 1.00 89.69 C
|
| 350 |
+
ATOM 350 CA PRO A 49 8.408 3.730 7.247 1.00 90.11 C
|
| 351 |
+
ATOM 351 CB PRO A 49 7.048 3.031 7.180 1.00 88.95 C
|
| 352 |
+
ATOM 352 CD PRO A 49 7.308 4.235 5.083 1.00 86.20 C
|
| 353 |
+
ATOM 353 CG PRO A 49 6.310 3.736 6.088 1.00 86.63 C
|
| 354 |
+
ATOM 354 N PRO A 49 8.532 4.353 5.927 1.00 90.38 N
|
| 355 |
+
ATOM 355 O PRO A 49 10.045 2.099 6.609 1.00 88.20 O
|
| 356 |
+
ATOM 356 C SER A 50 10.478 0.236 9.082 1.00 86.75 C
|
| 357 |
+
ATOM 357 CA SER A 50 10.971 1.670 9.245 1.00 87.25 C
|
| 358 |
+
ATOM 358 CB SER A 50 11.373 1.919 10.698 1.00 83.84 C
|
| 359 |
+
ATOM 359 N SER A 50 9.955 2.629 8.824 1.00 88.07 N
|
| 360 |
+
ATOM 360 O SER A 50 9.289 -0.041 9.256 1.00 83.93 O
|
| 361 |
+
ATOM 361 OG SER A 50 10.243 1.850 11.552 1.00 70.09 O
|
| 362 |
+
ATOM 362 C LYS A 51 11.452 -2.784 9.612 1.00 85.84 C
|
| 363 |
+
ATOM 363 CA LYS A 51 11.066 -1.917 8.418 1.00 84.78 C
|
| 364 |
+
ATOM 364 CB LYS A 51 11.833 -2.367 7.173 1.00 80.79 C
|
| 365 |
+
ATOM 365 CD LYS A 51 12.575 -4.261 5.692 1.00 70.25 C
|
| 366 |
+
ATOM 366 CE LYS A 51 12.589 -5.773 5.505 1.00 63.99 C
|
| 367 |
+
ATOM 367 CG LYS A 51 11.690 -3.849 6.861 1.00 72.91 C
|
| 368 |
+
ATOM 368 N LYS A 51 11.315 -0.504 8.691 1.00 84.87 N
|
| 369 |
+
ATOM 369 NZ LYS A 51 13.404 -6.178 4.322 1.00 56.38 N
|
| 370 |
+
ATOM 370 O LYS A 51 12.556 -2.658 10.147 1.00 83.45 O
|
| 371 |
+
ATOM 371 C LYS A 52 11.318 -5.866 10.295 1.00 84.44 C
|
| 372 |
+
ATOM 372 CA LYS A 52 10.826 -4.636 11.052 1.00 83.79 C
|
| 373 |
+
ATOM 373 CB LYS A 52 9.612 -4.998 11.909 1.00 81.29 C
|
| 374 |
+
ATOM 374 CD LYS A 52 7.865 -4.265 13.566 1.00 72.24 C
|
| 375 |
+
ATOM 375 CE LYS A 52 7.289 -3.093 14.351 1.00 65.94 C
|
| 376 |
+
ATOM 376 CG LYS A 52 9.089 -3.850 12.760 1.00 74.60 C
|
| 377 |
+
ATOM 377 N LYS A 52 10.498 -3.550 10.133 1.00 84.16 N
|
| 378 |
+
ATOM 378 NZ LYS A 52 6.064 -3.484 15.111 1.00 59.21 N
|
| 379 |
+
ATOM 379 O LYS A 52 11.052 -6.015 9.101 1.00 82.49 O
|
| 380 |
+
ATOM 380 C PRO A 53 11.672 -8.730 9.502 1.00 83.58 C
|
| 381 |
+
ATOM 381 CA PRO A 53 12.727 -7.914 10.243 1.00 84.44 C
|
| 382 |
+
ATOM 382 CB PRO A 53 13.388 -8.746 11.346 1.00 81.60 C
|
| 383 |
+
ATOM 383 CD PRO A 53 12.716 -6.662 12.404 1.00 74.28 C
|
| 384 |
+
ATOM 384 CG PRO A 53 13.742 -7.758 12.411 1.00 76.67 C
|
| 385 |
+
ATOM 385 N PRO A 53 12.156 -6.780 10.974 1.00 84.76 N
|
| 386 |
+
ATOM 386 O PRO A 53 11.958 -9.306 8.449 1.00 80.35 O
|
| 387 |
+
ATOM 387 C TYR A 54 8.630 -8.909 8.319 1.00 85.57 C
|
| 388 |
+
ATOM 388 CA TYR A 54 9.514 -9.683 9.289 1.00 86.11 C
|
| 389 |
+
ATOM 389 CB TYR A 54 8.651 -10.368 10.352 1.00 82.92 C
|
| 390 |
+
ATOM 390 CD1 TYR A 54 8.782 -9.120 12.544 1.00 69.97 C
|
| 391 |
+
ATOM 391 CD2 TYR A 54 6.843 -8.816 11.180 1.00 70.90 C
|
| 392 |
+
ATOM 392 CE1 TYR A 54 8.260 -8.246 13.491 1.00 67.50 C
|
| 393 |
+
ATOM 393 CE2 TYR A 54 6.313 -7.940 12.122 1.00 67.55 C
|
| 394 |
+
ATOM 394 CG TYR A 54 8.082 -9.418 11.376 1.00 75.65 C
|
| 395 |
+
ATOM 395 CZ TYR A 54 7.027 -7.662 13.272 1.00 66.77 C
|
| 396 |
+
ATOM 396 N TYR A 54 10.497 -8.805 9.915 1.00 85.80 N
|
| 397 |
+
ATOM 397 O TYR A 54 7.626 -9.433 7.831 1.00 82.50 O
|
| 398 |
+
ATOM 398 OH TYR A 54 6.506 -6.795 14.207 1.00 49.41 O
|
| 399 |
+
ATOM 399 C GLU A 55 8.864 -6.501 5.916 1.00 89.30 C
|
| 400 |
+
ATOM 400 CA GLU A 55 8.144 -6.827 7.222 1.00 89.49 C
|
| 401 |
+
ATOM 401 CB GLU A 55 7.752 -5.535 7.944 1.00 87.87 C
|
| 402 |
+
ATOM 402 CD GLU A 55 6.528 -4.468 9.897 1.00 81.31 C
|
| 403 |
+
ATOM 403 CG GLU A 55 6.884 -5.757 9.174 1.00 83.32 C
|
| 404 |
+
ATOM 404 N GLU A 55 8.969 -7.667 8.084 1.00 89.49 N
|
| 405 |
+
ATOM 405 O GLU A 55 10.092 -6.408 5.886 1.00 87.81 O
|
| 406 |
+
ATOM 406 OE1 GLU A 55 7.203 -3.438 9.670 1.00 79.44 O
|
| 407 |
+
ATOM 407 OE2 GLU A 55 5.567 -4.489 10.698 1.00 79.11 O
|
| 408 |
+
ATOM 408 C GLU A 56 8.022 -4.468 3.400 1.00 91.15 C
|
| 409 |
+
ATOM 409 CA GLU A 56 8.622 -5.854 3.618 1.00 90.53 C
|
| 410 |
+
ATOM 410 CB GLU A 56 8.244 -6.780 2.459 1.00 88.25 C
|
| 411 |
+
ATOM 411 CD GLU A 56 8.428 -9.098 1.437 1.00 73.70 C
|
| 412 |
+
ATOM 412 CG GLU A 56 8.903 -8.150 2.525 1.00 77.78 C
|
| 413 |
+
ATOM 413 N GLU A 56 8.187 -6.423 4.891 1.00 90.60 N
|
| 414 |
+
ATOM 414 O GLU A 56 6.800 -4.306 3.409 1.00 90.38 O
|
| 415 |
+
ATOM 415 OE1 GLU A 56 7.628 -8.675 0.570 1.00 68.83 O
|
| 416 |
+
ATOM 416 OE2 GLU A 56 8.857 -10.273 1.449 1.00 66.69 O
|
| 417 |
+
ATOM 417 C VAL A 57 9.045 -1.587 1.678 1.00 91.85 C
|
| 418 |
+
ATOM 418 CA VAL A 57 8.477 -2.139 2.984 1.00 92.08 C
|
| 419 |
+
ATOM 419 CB VAL A 57 8.887 -1.234 4.167 1.00 90.61 C
|
| 420 |
+
ATOM 420 CG1 VAL A 57 8.428 0.204 3.931 1.00 83.08 C
|
| 421 |
+
ATOM 421 CG2 VAL A 57 8.313 -1.774 5.475 1.00 82.91 C
|
| 422 |
+
ATOM 422 N VAL A 57 8.930 -3.512 3.178 1.00 91.84 N
|
| 423 |
+
ATOM 423 O VAL A 57 10.244 -1.707 1.414 1.00 90.60 O
|
| 424 |
+
ATOM 424 C THR A 58 8.045 1.003 -0.487 1.00 92.86 C
|
| 425 |
+
ATOM 425 CA THR A 58 8.611 -0.412 -0.427 1.00 92.25 C
|
| 426 |
+
ATOM 426 CB THR A 58 8.143 -1.209 -1.659 1.00 90.68 C
|
| 427 |
+
ATOM 427 CG2 THR A 58 8.685 -0.598 -2.946 1.00 78.27 C
|
| 428 |
+
ATOM 428 N THR A 58 8.218 -1.075 0.812 1.00 92.14 N
|
| 429 |
+
ATOM 429 O THR A 58 6.890 1.232 -0.120 1.00 92.46 O
|
| 430 |
+
ATOM 430 OG1 THR A 58 8.607 -2.560 -1.552 1.00 79.80 O
|
| 431 |
+
ATOM 431 C CYS A 59 8.729 3.822 -2.429 1.00 93.78 C
|
| 432 |
+
ATOM 432 CA CYS A 59 8.448 3.326 -1.015 1.00 94.06 C
|
| 433 |
+
ATOM 433 CB CYS A 59 9.170 4.214 -0.002 1.00 92.72 C
|
| 434 |
+
ATOM 434 N CYS A 59 8.856 1.935 -0.859 1.00 93.78 N
|
| 435 |
+
ATOM 435 O CYS A 59 9.680 3.372 -3.071 1.00 92.85 O
|
| 436 |
+
ATOM 436 SG CYS A 59 8.694 3.899 1.712 1.00 87.48 S
|
| 437 |
+
ATOM 437 C CYS A 60 7.424 6.609 -4.281 1.00 94.49 C
|
| 438 |
+
ATOM 438 CA CYS A 60 8.039 5.214 -4.243 1.00 94.47 C
|
| 439 |
+
ATOM 439 CB CYS A 60 7.359 4.318 -5.277 1.00 93.75 C
|
| 440 |
+
ATOM 440 N CYS A 60 7.931 4.632 -2.909 1.00 94.17 N
|
| 441 |
+
ATOM 441 O CYS A 60 6.776 7.031 -3.322 1.00 94.03 O
|
| 442 |
+
ATOM 442 SG CYS A 60 5.662 3.875 -4.851 1.00 94.02 S
|
| 443 |
+
ATOM 443 C SER A 61 6.453 9.130 -6.617 1.00 92.86 C
|
| 444 |
+
ATOM 444 CA SER A 61 7.293 8.762 -5.398 1.00 94.26 C
|
| 445 |
+
ATOM 445 CB SER A 61 8.550 9.631 -5.354 1.00 92.55 C
|
| 446 |
+
ATOM 446 N SER A 61 7.648 7.348 -5.407 1.00 94.37 N
|
| 447 |
+
ATOM 447 O SER A 61 6.386 10.299 -7.002 1.00 89.60 O
|
| 448 |
+
ATOM 448 OG SER A 61 9.407 9.332 -6.443 1.00 81.98 O
|
| 449 |
+
ATOM 449 C THR A 62 3.533 8.127 -8.098 1.00 94.08 C
|
| 450 |
+
ATOM 450 CA THR A 62 4.979 8.468 -8.449 1.00 93.90 C
|
| 451 |
+
ATOM 451 CB THR A 62 5.401 7.689 -9.708 1.00 91.89 C
|
| 452 |
+
ATOM 452 CG2 THR A 62 6.845 7.999 -10.088 1.00 78.76 C
|
| 453 |
+
ATOM 453 N THR A 62 5.865 8.180 -7.326 1.00 94.05 N
|
| 454 |
+
ATOM 454 O THR A 62 3.280 7.324 -7.197 1.00 93.28 O
|
| 455 |
+
ATOM 455 OG1 THR A 62 5.276 6.283 -9.458 1.00 80.44 O
|
| 456 |
+
ATOM 456 C ASP A 63 0.904 6.920 -8.587 1.00 93.27 C
|
| 457 |
+
ATOM 457 CA ASP A 63 1.252 8.405 -8.514 1.00 93.60 C
|
| 458 |
+
ATOM 458 CB ASP A 63 0.392 9.196 -9.501 1.00 92.43 C
|
| 459 |
+
ATOM 459 CG ASP A 63 0.398 10.690 -9.228 1.00 88.67 C
|
| 460 |
+
ATOM 460 N ASP A 63 2.671 8.626 -8.780 1.00 93.27 N
|
| 461 |
+
ATOM 461 O ASP A 63 1.292 6.232 -9.534 1.00 92.25 O
|
| 462 |
+
ATOM 462 OD1 ASP A 63 0.905 11.114 -8.167 1.00 85.82 O
|
| 463 |
+
ATOM 463 OD2 ASP A 63 -0.112 11.450 -10.080 1.00 86.62 O
|
| 464 |
+
ATOM 464 C LYS A 64 0.631 4.027 -7.506 1.00 91.21 C
|
| 465 |
+
ATOM 465 CA LYS A 64 -0.400 5.141 -7.354 1.00 91.42 C
|
| 466 |
+
ATOM 466 CB LYS A 64 -1.502 4.982 -8.402 1.00 90.35 C
|
| 467 |
+
ATOM 467 CD LYS A 64 -3.750 5.709 -9.273 1.00 85.22 C
|
| 468 |
+
ATOM 468 CE LYS A 64 -4.764 6.844 -9.288 1.00 81.24 C
|
| 469 |
+
ATOM 469 CG LYS A 64 -2.679 5.929 -8.212 1.00 87.21 C
|
| 470 |
+
ATOM 470 N LYS A 64 0.225 6.456 -7.463 1.00 91.49 N
|
| 471 |
+
ATOM 471 NZ LYS A 64 -5.774 6.670 -10.374 1.00 73.43 N
|
| 472 |
+
ATOM 472 O LYS A 64 0.325 2.959 -8.042 1.00 89.76 O
|
| 473 |
+
ATOM 473 C CYS A 65 3.061 2.381 -6.299 1.00 91.25 C
|
| 474 |
+
ATOM 474 CA CYS A 65 3.013 3.466 -7.368 1.00 92.25 C
|
| 475 |
+
ATOM 475 CB CYS A 65 4.316 4.265 -7.355 1.00 91.39 C
|
| 476 |
+
ATOM 476 N CYS A 65 1.869 4.349 -7.165 1.00 92.33 N
|
| 477 |
+
ATOM 477 O CYS A 65 4.011 1.598 -6.245 1.00 88.97 O
|
| 478 |
+
ATOM 478 SG CYS A 65 4.555 5.245 -5.858 1.00 91.00 S
|
| 479 |
+
ATOM 479 C ASN A 66 0.691 0.527 -4.403 1.00 90.42 C
|
| 480 |
+
ATOM 480 CA ASN A 66 1.953 1.377 -4.285 1.00 91.41 C
|
| 481 |
+
ATOM 481 CB ASN A 66 2.008 2.059 -2.917 1.00 91.02 C
|
| 482 |
+
ATOM 482 CG ASN A 66 0.897 3.074 -2.726 1.00 90.88 C
|
| 483 |
+
ATOM 483 N ASN A 66 2.035 2.366 -5.354 1.00 91.43 N
|
| 484 |
+
ATOM 484 ND2 ASN A 66 0.445 3.231 -1.488 1.00 90.10 N
|
| 485 |
+
ATOM 485 O ASN A 66 -0.117 0.475 -3.474 1.00 88.19 O
|
| 486 |
+
ATOM 486 OD1 ASN A 66 0.448 3.710 -3.683 1.00 89.23 O
|
| 487 |
+
ATOM 487 C PRO A 67 -0.656 -2.254 -4.760 1.00 88.92 C
|
| 488 |
+
ATOM 488 CA PRO A 67 -0.608 -1.056 -5.704 1.00 88.85 C
|
| 489 |
+
ATOM 489 CB PRO A 67 -0.521 -1.512 -7.163 1.00 87.72 C
|
| 490 |
+
ATOM 490 CD PRO A 67 1.654 -0.535 -6.681 1.00 83.87 C
|
| 491 |
+
ATOM 491 CG PRO A 67 0.944 -1.618 -7.442 1.00 85.19 C
|
| 492 |
+
ATOM 492 N PRO A 67 0.599 -0.245 -5.531 1.00 88.98 N
|
| 493 |
+
ATOM 493 O PRO A 67 0.391 -2.751 -4.335 1.00 87.86 O
|
| 494 |
+
ATOM 494 C HIS A 68 -1.599 -4.999 -4.509 1.00 87.33 C
|
| 495 |
+
ATOM 495 CA HIS A 68 -2.026 -3.847 -3.607 1.00 87.95 C
|
| 496 |
+
ATOM 496 CB HIS A 68 -3.480 -4.034 -3.169 1.00 86.46 C
|
| 497 |
+
ATOM 497 CD2 HIS A 68 -3.919 -5.144 -0.867 1.00 76.77 C
|
| 498 |
+
ATOM 498 CE1 HIS A 68 -3.829 -7.239 -1.508 1.00 77.35 C
|
| 499 |
+
ATOM 499 CG HIS A 68 -3.675 -5.154 -2.198 1.00 81.76 C
|
| 500 |
+
ATOM 500 N HIS A 68 -1.855 -2.562 -4.276 1.00 88.03 N
|
| 501 |
+
ATOM 501 ND1 HIS A 68 -3.623 -6.480 -2.572 1.00 72.38 N
|
| 502 |
+
ATOM 502 NE2 HIS A 68 -4.011 -6.453 -0.461 1.00 73.02 N
|
| 503 |
+
ATOM 503 O HIS A 68 -1.919 -5.012 -5.700 1.00 85.23 O
|
| 504 |
+
ATOM 504 C PRO A 69 -1.548 -7.815 -5.570 1.00 82.37 C
|
| 505 |
+
ATOM 505 CA PRO A 69 -0.393 -7.095 -4.879 1.00 83.37 C
|
| 506 |
+
ATOM 506 CB PRO A 69 0.339 -8.035 -3.918 1.00 82.03 C
|
| 507 |
+
ATOM 507 CD PRO A 69 -0.317 -6.064 -2.655 1.00 78.60 C
|
| 508 |
+
ATOM 508 CG PRO A 69 0.676 -7.186 -2.736 1.00 79.90 C
|
| 509 |
+
ATOM 509 N PRO A 69 -0.843 -6.007 -4.008 1.00 84.19 N
|
| 510 |
+
ATOM 510 O PRO A 69 -1.379 -8.347 -6.670 1.00 79.31 O
|
| 511 |
+
ATOM 511 C LYS A 70 -4.659 -7.683 -6.505 1.00 75.92 C
|
| 512 |
+
ATOM 512 CA LYS A 70 -3.865 -8.627 -5.607 1.00 76.70 C
|
| 513 |
+
ATOM 513 CB LYS A 70 -4.781 -9.230 -4.541 1.00 74.35 C
|
| 514 |
+
ATOM 514 CD LYS A 70 -5.163 -11.031 -2.823 1.00 67.52 C
|
| 515 |
+
ATOM 515 CE LYS A 70 -4.558 -12.223 -2.094 1.00 60.44 C
|
| 516 |
+
ATOM 516 CG LYS A 70 -4.161 -10.388 -3.774 1.00 69.68 C
|
| 517 |
+
ATOM 517 N LYS A 70 -2.738 -7.939 -4.985 1.00 78.30 N
|
| 518 |
+
ATOM 518 NZ LYS A 70 -5.510 -12.807 -1.103 1.00 53.69 N
|
| 519 |
+
ATOM 519 O LYS A 70 -5.573 -8.111 -7.212 1.00 71.09 O
|
| 520 |
+
ATOM 520 C GLN A 71 -4.361 -5.287 -8.594 1.00 70.11 C
|
| 521 |
+
ATOM 521 CA GLN A 71 -5.098 -5.493 -7.275 1.00 70.50 C
|
| 522 |
+
ATOM 522 CB GLN A 71 -5.257 -4.156 -6.548 1.00 65.62 C
|
| 523 |
+
ATOM 523 CD GLN A 71 -6.725 -2.673 -5.114 1.00 60.87 C
|
| 524 |
+
ATOM 524 CG GLN A 71 -6.560 -4.033 -5.769 1.00 61.46 C
|
| 525 |
+
ATOM 525 N GLN A 71 -4.401 -6.456 -6.428 1.00 71.66 N
|
| 526 |
+
ATOM 526 NE2 GLN A 71 -7.955 -2.342 -4.738 1.00 50.29 N
|
| 527 |
+
ATOM 527 O GLN A 71 -3.136 -5.154 -8.614 1.00 64.29 O
|
| 528 |
+
ATOM 528 OE1 GLN A 71 -5.755 -1.927 -4.948 1.00 60.10 O
|
| 529 |
+
ATOM 529 C ARG A 72 -4.492 -4.561 -11.737 1.00 52.82 C
|
| 530 |
+
ATOM 530 CA ARG A 72 -4.417 -5.970 -11.158 1.00 53.54 C
|
| 531 |
+
ATOM 531 CB ARG A 72 -5.307 -6.916 -11.965 1.00 48.87 C
|
| 532 |
+
ATOM 532 CD ARG A 72 -5.809 -9.291 -12.638 1.00 50.03 C
|
| 533 |
+
ATOM 533 CG ARG A 72 -5.095 -8.386 -11.643 1.00 47.07 C
|
| 534 |
+
ATOM 534 CZ ARG A 72 -6.121 -11.716 -13.009 1.00 44.14 C
|
| 535 |
+
ATOM 535 N ARG A 72 -4.803 -5.979 -9.750 1.00 52.89 N
|
| 536 |
+
ATOM 536 NE ARG A 72 -5.693 -10.698 -12.266 1.00 43.13 N
|
| 537 |
+
ATOM 537 NH1 ARG A 72 -6.704 -11.501 -14.183 1.00 32.77 N
|
| 538 |
+
ATOM 538 NH2 ARG A 72 -5.965 -12.958 -12.574 1.00 28.57 N
|
| 539 |
+
ATOM 539 O ARG A 72 -5.399 -3.795 -11.405 1.00 51.20 O
|
| 540 |
+
ATOM 540 C PRO A 73 -4.985 -2.638 -13.693 1.00 48.69 C
|
| 541 |
+
ATOM 541 CA PRO A 73 -3.631 -2.616 -12.986 1.00 48.35 C
|
| 542 |
+
ATOM 542 CB PRO A 73 -2.485 -2.611 -14.000 1.00 45.50 C
|
| 543 |
+
ATOM 543 CD PRO A 73 -2.401 -4.608 -12.615 1.00 47.32 C
|
| 544 |
+
ATOM 544 CG PRO A 73 -1.670 -3.817 -13.662 1.00 43.80 C
|
| 545 |
+
ATOM 545 N PRO A 73 -3.383 -3.828 -12.201 1.00 48.25 N
|
| 546 |
+
ATOM 546 O PRO A 73 -5.405 -3.683 -14.197 1.00 48.93 O
|
| 547 |
+
ATOM 547 C GLY A 74 -6.684 -0.940 -15.165 1.00 39.39 C
|
| 548 |
+
ATOM 548 CA GLY A 74 -7.168 -1.787 -14.003 1.00 40.37 C
|
| 549 |
+
ATOM 549 N GLY A 74 -6.125 -2.076 -13.033 1.00 39.48 N
|
| 550 |
+
ATOM 550 O GLY A 74 -5.642 -0.288 -15.073 1.00 38.82 O
|
| 551 |
+
TER 551 GLY A 74
|
| 552 |
+
END
|
1abt/1abt_protein_processed_fix.pdb
ADDED
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| 1 |
+
ATOM 1 C ILE A 1 -2.864 9.619 -4.422 1.00 0.00 C
|
| 2 |
+
ATOM 2 CA ILE A 1 -1.666 10.549 -4.149 1.00 0.00 C
|
| 3 |
+
ATOM 3 CB ILE A 1 -0.723 10.157 -2.998 1.00 0.00 C
|
| 4 |
+
ATOM 4 CD1 ILE A 1 1.373 10.946 -4.333 1.00 0.00 C
|
| 5 |
+
ATOM 5 CG1 ILE A 1 0.589 10.967 -3.012 1.00 0.00 C
|
| 6 |
+
ATOM 6 CG2 ILE A 1 -0.442 8.655 -2.828 1.00 0.00 C
|
| 7 |
+
ATOM 7 N ILE A 1 -2.088 11.957 -3.952 1.00 0.00 N
|
| 8 |
+
ATOM 8 O ILE A 1 -3.482 9.040 -3.529 1.00 0.00 O
|
| 9 |
+
ATOM 9 H1 ILE A 1 -1.652 12.303 -3.258 1.00 0.00 H
|
| 10 |
+
ATOM 10 H2 ILE A 1 -1.902 12.428 -4.684 1.00 0.00 H
|
| 11 |
+
ATOM 11 H3 ILE A 1 -2.964 11.986 -3.796 1.00 0.00 H
|
| 12 |
+
ATOM 12 HA ILE A 1 -1.147 10.444 -4.962 1.00 0.00 H
|
| 13 |
+
ATOM 13 HB ILE A 1 -1.236 10.397 -2.210 1.00 0.00 H
|
| 14 |
+
ATOM 14 HG12 ILE A 1 0.383 11.889 -2.793 1.00 0.00 H
|
| 15 |
+
ATOM 15 HG13 ILE A 1 1.165 10.630 -2.308 1.00 0.00 H
|
| 16 |
+
ATOM 16 HG21 ILE A 1 0.160 8.521 -2.079 1.00 0.00 H
|
| 17 |
+
ATOM 17 HG22 ILE A 1 -1.275 8.187 -2.661 1.00 0.00 H
|
| 18 |
+
ATOM 18 HG23 ILE A 1 -0.033 8.309 -3.637 1.00 0.00 H
|
| 19 |
+
ATOM 19 HD11 ILE A 1 2.177 11.481 -4.241 1.00 0.00 H
|
| 20 |
+
ATOM 20 HD12 ILE A 1 1.616 10.033 -4.551 1.00 0.00 H
|
| 21 |
+
ATOM 21 HD13 ILE A 1 0.822 11.311 -5.043 1.00 0.00 H
|
| 22 |
+
ATOM 22 C VAL A 2 -3.896 7.451 -6.758 1.00 0.00 C
|
| 23 |
+
ATOM 23 CA VAL A 2 -4.344 8.814 -6.252 1.00 0.00 C
|
| 24 |
+
ATOM 24 CB VAL A 2 -5.141 9.521 -7.375 1.00 0.00 C
|
| 25 |
+
ATOM 25 CG1 VAL A 2 -6.523 9.935 -6.858 1.00 0.00 C
|
| 26 |
+
ATOM 26 CG2 VAL A 2 -4.427 10.645 -8.115 1.00 0.00 C
|
| 27 |
+
ATOM 27 N VAL A 2 -3.191 9.577 -5.715 1.00 0.00 N
|
| 28 |
+
ATOM 28 O VAL A 2 -3.588 7.263 -7.933 1.00 0.00 O
|
| 29 |
+
ATOM 29 H VAL A 2 -2.747 9.995 -6.321 1.00 0.00 H
|
| 30 |
+
ATOM 30 HA VAL A 2 -4.948 8.732 -5.497 1.00 0.00 H
|
| 31 |
+
ATOM 31 HB VAL A 2 -5.240 8.854 -8.073 1.00 0.00 H
|
| 32 |
+
ATOM 32 HG11 VAL A 2 -7.015 10.377 -7.568 1.00 0.00 H
|
| 33 |
+
ATOM 33 HG12 VAL A 2 -7.010 9.147 -6.569 1.00 0.00 H
|
| 34 |
+
ATOM 34 HG13 VAL A 2 -6.420 10.543 -6.109 1.00 0.00 H
|
| 35 |
+
ATOM 35 HG21 VAL A 2 -5.017 11.013 -8.792 1.00 0.00 H
|
| 36 |
+
ATOM 36 HG22 VAL A 2 -4.182 11.342 -7.486 1.00 0.00 H
|
| 37 |
+
ATOM 37 HG23 VAL A 2 -3.627 10.297 -8.539 1.00 0.00 H
|
| 38 |
+
ATOM 38 C CYS A 3 -4.326 4.224 -5.311 1.00 0.00 C
|
| 39 |
+
ATOM 39 CA CYS A 3 -3.375 5.155 -6.089 1.00 0.00 C
|
| 40 |
+
ATOM 40 CB CYS A 3 -1.893 4.945 -5.761 1.00 0.00 C
|
| 41 |
+
ATOM 41 N CYS A 3 -3.736 6.543 -5.798 1.00 0.00 N
|
| 42 |
+
ATOM 42 O CYS A 3 -5.507 4.527 -5.161 1.00 0.00 O
|
| 43 |
+
ATOM 43 SG CYS A 3 -0.645 5.744 -6.817 1.00 0.00 S
|
| 44 |
+
ATOM 44 H CYS A 3 -3.833 6.713 -4.961 1.00 0.00 H
|
| 45 |
+
ATOM 45 HA CYS A 3 -3.481 4.942 -7.029 1.00 0.00 H
|
| 46 |
+
ATOM 46 HB2 CYS A 3 -1.747 5.248 -4.851 1.00 0.00 H
|
| 47 |
+
ATOM 47 HB3 CYS A 3 -1.721 3.990 -5.773 1.00 0.00 H
|
| 48 |
+
ATOM 48 C HIS A 4 -4.704 2.556 -2.499 1.00 0.00 C
|
| 49 |
+
ATOM 49 CA HIS A 4 -4.508 2.145 -3.967 1.00 0.00 C
|
| 50 |
+
ATOM 50 CB HIS A 4 -3.661 0.877 -4.125 1.00 0.00 C
|
| 51 |
+
ATOM 51 CD2 HIS A 4 -3.174 0.745 -6.604 1.00 0.00 C
|
| 52 |
+
ATOM 52 CE1 HIS A 4 -5.148 0.298 -7.307 1.00 0.00 C
|
| 53 |
+
ATOM 53 CG HIS A 4 -3.884 0.357 -5.548 1.00 0.00 C
|
| 54 |
+
ATOM 54 N HIS A 4 -3.786 3.159 -4.744 1.00 0.00 N
|
| 55 |
+
ATOM 55 ND1 HIS A 4 -5.087 0.018 -6.014 1.00 0.00 N
|
| 56 |
+
ATOM 56 NE2 HIS A 4 -3.952 0.730 -7.686 1.00 0.00 N
|
| 57 |
+
ATOM 57 O HIS A 4 -4.460 1.838 -1.537 1.00 0.00 O
|
| 58 |
+
ATOM 58 H HIS A 4 -2.944 2.992 -4.801 1.00 0.00 H
|
| 59 |
+
ATOM 59 HA HIS A 4 -5.415 2.015 -4.286 1.00 0.00 H
|
| 60 |
+
ATOM 60 HB2 HIS A 4 -2.723 1.071 -3.975 1.00 0.00 H
|
| 61 |
+
ATOM 61 HB3 HIS A 4 -3.920 0.209 -3.472 1.00 0.00 H
|
| 62 |
+
ATOM 62 HD1 HIS A 4 -5.722 -0.328 -5.549 1.00 0.00 H
|
| 63 |
+
ATOM 63 HD2 HIS A 4 -2.277 0.988 -6.589 1.00 0.00 H
|
| 64 |
+
ATOM 64 HE1 HIS A 4 -5.896 0.208 -7.852 1.00 0.00 H
|
| 65 |
+
ATOM 65 HE2 HIS A 4 -3.722 0.958 -8.483 1.00 0.00 H
|
| 66 |
+
ATOM 66 C THR A 5 -6.438 3.678 -0.152 1.00 0.00 C
|
| 67 |
+
ATOM 67 CA THR A 5 -5.471 4.400 -1.064 1.00 0.00 C
|
| 68 |
+
ATOM 68 CB THR A 5 -5.780 5.882 -1.263 1.00 0.00 C
|
| 69 |
+
ATOM 69 CG2 THR A 5 -6.230 6.651 -0.028 1.00 0.00 C
|
| 70 |
+
ATOM 70 N THR A 5 -5.324 3.724 -2.360 1.00 0.00 N
|
| 71 |
+
ATOM 71 O THR A 5 -7.537 3.251 -0.501 1.00 0.00 O
|
| 72 |
+
ATOM 72 OG1 THR A 5 -4.579 6.457 -1.776 1.00 0.00 O
|
| 73 |
+
ATOM 73 H THR A 5 -5.675 4.153 -3.017 1.00 0.00 H
|
| 74 |
+
ATOM 74 HA THR A 5 -4.623 4.362 -0.595 1.00 0.00 H
|
| 75 |
+
ATOM 75 HB THR A 5 -6.544 5.946 -1.857 1.00 0.00 H
|
| 76 |
+
ATOM 76 HG1 THR A 5 -4.533 7.263 -1.544 1.00 0.00 H
|
| 77 |
+
ATOM 77 HG21 THR A 5 -6.398 7.576 -0.266 1.00 0.00 H
|
| 78 |
+
ATOM 78 HG22 THR A 5 -7.043 6.255 0.322 1.00 0.00 H
|
| 79 |
+
ATOM 79 HG23 THR A 5 -5.536 6.613 0.648 1.00 0.00 H
|
| 80 |
+
ATOM 80 C THR A 6 -6.706 3.791 3.244 1.00 0.00 C
|
| 81 |
+
ATOM 81 CA THR A 6 -6.500 2.771 2.119 1.00 0.00 C
|
| 82 |
+
ATOM 82 CB THR A 6 -5.866 1.499 2.681 1.00 0.00 C
|
| 83 |
+
ATOM 83 CG2 THR A 6 -5.809 0.381 1.653 1.00 0.00 C
|
| 84 |
+
ATOM 84 N THR A 6 -5.793 3.317 0.942 1.00 0.00 N
|
| 85 |
+
ATOM 85 O THR A 6 -7.294 3.447 4.258 1.00 0.00 O
|
| 86 |
+
ATOM 86 OG1 THR A 6 -4.585 1.813 3.228 1.00 0.00 O
|
| 87 |
+
ATOM 87 H THR A 6 -4.940 3.375 1.037 1.00 0.00 H
|
| 88 |
+
ATOM 88 HA THR A 6 -7.373 2.538 1.768 1.00 0.00 H
|
| 89 |
+
ATOM 89 HB THR A 6 -6.427 1.157 3.395 1.00 0.00 H
|
| 90 |
+
ATOM 90 HG1 THR A 6 -4.143 2.259 2.670 1.00 0.00 H
|
| 91 |
+
ATOM 91 HG21 THR A 6 -5.401 -0.404 2.051 1.00 0.00 H
|
| 92 |
+
ATOM 92 HG22 THR A 6 -6.708 0.164 1.360 1.00 0.00 H
|
| 93 |
+
ATOM 93 HG23 THR A 6 -5.282 0.668 0.891 1.00 0.00 H
|
| 94 |
+
ATOM 94 C ALA A 7 -8.215 6.552 3.781 1.00 0.00 C
|
| 95 |
+
ATOM 95 CA ALA A 7 -6.731 6.176 3.894 1.00 0.00 C
|
| 96 |
+
ATOM 96 CB ALA A 7 -5.817 7.371 3.593 1.00 0.00 C
|
| 97 |
+
ATOM 97 N ALA A 7 -6.450 5.073 2.953 1.00 0.00 N
|
| 98 |
+
ATOM 98 O ALA A 7 -8.660 7.239 2.865 1.00 0.00 O
|
| 99 |
+
ATOM 99 H ALA A 7 -6.109 5.330 2.206 1.00 0.00 H
|
| 100 |
+
ATOM 100 HA ALA A 7 -6.549 5.898 4.805 1.00 0.00 H
|
| 101 |
+
ATOM 101 HB1 ALA A 7 -6.009 8.090 4.215 1.00 0.00 H
|
| 102 |
+
ATOM 102 HB2 ALA A 7 -4.890 7.101 3.687 1.00 0.00 H
|
| 103 |
+
ATOM 103 HB3 ALA A 7 -5.974 7.678 2.686 1.00 0.00 H
|
| 104 |
+
ATOM 104 C THR A 8 -11.085 5.379 3.324 1.00 0.00 C
|
| 105 |
+
ATOM 105 CA THR A 8 -10.454 5.792 4.664 1.00 0.00 C
|
| 106 |
+
ATOM 106 CB THR A 8 -10.995 7.122 5.245 1.00 0.00 C
|
| 107 |
+
ATOM 107 CG2 THR A 8 -10.345 7.405 6.608 1.00 0.00 C
|
| 108 |
+
ATOM 108 N THR A 8 -8.966 5.791 4.576 1.00 0.00 N
|
| 109 |
+
ATOM 109 O THR A 8 -12.097 5.922 2.866 1.00 0.00 O
|
| 110 |
+
ATOM 110 OG1 THR A 8 -10.774 8.237 4.383 1.00 0.00 O
|
| 111 |
+
ATOM 111 H THR A 8 -8.612 5.222 5.115 1.00 0.00 H
|
| 112 |
+
ATOM 112 HA THR A 8 -10.728 5.115 5.302 1.00 0.00 H
|
| 113 |
+
ATOM 113 HB THR A 8 -11.954 7.011 5.340 1.00 0.00 H
|
| 114 |
+
ATOM 114 HG1 THR A 8 -10.932 8.013 3.589 1.00 0.00 H
|
| 115 |
+
ATOM 115 HG21 THR A 8 -10.689 8.239 6.964 1.00 0.00 H
|
| 116 |
+
ATOM 116 HG22 THR A 8 -10.551 6.682 7.221 1.00 0.00 H
|
| 117 |
+
ATOM 117 HG23 THR A 8 -9.383 7.473 6.500 1.00 0.00 H
|
| 118 |
+
ATOM 118 C SER A 9 -10.483 2.346 1.230 1.00 0.00 C
|
| 119 |
+
ATOM 119 CA SER A 9 -10.872 3.829 1.402 1.00 0.00 C
|
| 120 |
+
ATOM 120 CB SER A 9 -10.164 4.638 0.300 1.00 0.00 C
|
| 121 |
+
ATOM 121 N SER A 9 -10.492 4.344 2.737 1.00 0.00 N
|
| 122 |
+
ATOM 122 O SER A 9 -9.387 1.967 1.618 1.00 0.00 O
|
| 123 |
+
ATOM 123 OG SER A 9 -10.401 6.035 0.424 1.00 0.00 O
|
| 124 |
+
ATOM 124 H SER A 9 -9.846 3.908 3.101 1.00 0.00 H
|
| 125 |
+
ATOM 125 HA SER A 9 -11.835 3.916 1.328 1.00 0.00 H
|
| 126 |
+
ATOM 126 HB2 SER A 9 -9.210 4.469 0.339 1.00 0.00 H
|
| 127 |
+
ATOM 127 HB3 SER A 9 -10.471 4.335 -0.569 1.00 0.00 H
|
| 128 |
+
ATOM 128 HG SER A 9 -9.957 6.338 1.069 1.00 0.00 H
|
| 129 |
+
ATOM 129 C PRO A 10 -10.301 -0.015 -0.898 1.00 0.00 C
|
| 130 |
+
ATOM 130 CA PRO A 10 -11.058 0.086 0.439 1.00 0.00 C
|
| 131 |
+
ATOM 131 CB PRO A 10 -12.386 -0.662 0.445 1.00 0.00 C
|
| 132 |
+
ATOM 132 CD PRO A 10 -12.863 1.663 0.837 1.00 0.00 C
|
| 133 |
+
ATOM 133 CG PRO A 10 -13.425 0.423 0.151 1.00 0.00 C
|
| 134 |
+
ATOM 134 N PRO A 10 -11.400 1.482 0.783 1.00 0.00 N
|
| 135 |
+
ATOM 135 O PRO A 10 -10.906 0.014 -1.963 1.00 0.00 O
|
| 136 |
+
ATOM 136 HA PRO A 10 -10.441 -0.306 1.077 1.00 0.00 H
|
| 137 |
+
ATOM 137 HB2 PRO A 10 -12.403 -1.361 -0.227 1.00 0.00 H
|
| 138 |
+
ATOM 138 HB3 PRO A 10 -12.550 -1.088 1.301 1.00 0.00 H
|
| 139 |
+
ATOM 139 HG2 PRO A 10 -13.533 0.563 -0.803 1.00 0.00 H
|
| 140 |
+
ATOM 140 HG3 PRO A 10 -14.297 0.186 0.504 1.00 0.00 H
|
| 141 |
+
ATOM 141 HD2 PRO A 10 -13.136 2.474 0.380 1.00 0.00 H
|
| 142 |
+
ATOM 142 HD3 PRO A 10 -13.177 1.734 1.752 1.00 0.00 H
|
| 143 |
+
ATOM 143 C ILE A 11 -8.465 0.943 -3.120 1.00 0.00 C
|
| 144 |
+
ATOM 144 CA ILE A 11 -7.986 0.128 -1.883 1.00 0.00 C
|
| 145 |
+
ATOM 145 CB ILE A 11 -7.671 -1.350 -2.220 1.00 0.00 C
|
| 146 |
+
ATOM 146 CD1 ILE A 11 -7.632 -3.674 -1.146 1.00 0.00 C
|
| 147 |
+
ATOM 147 CG1 ILE A 11 -7.375 -2.172 -0.960 1.00 0.00 C
|
| 148 |
+
ATOM 148 CG2 ILE A 11 -6.444 -1.440 -3.143 1.00 0.00 C
|
| 149 |
+
ATOM 149 N ILE A 11 -8.991 0.231 -0.791 1.00 0.00 N
|
| 150 |
+
ATOM 150 O ILE A 11 -8.499 0.490 -4.259 1.00 0.00 O
|
| 151 |
+
ATOM 151 H ILE A 11 -8.638 0.475 -0.046 1.00 0.00 H
|
| 152 |
+
ATOM 152 HA ILE A 11 -7.149 0.516 -1.584 1.00 0.00 H
|
| 153 |
+
ATOM 153 HB ILE A 11 -8.458 -1.710 -2.659 1.00 0.00 H
|
| 154 |
+
ATOM 154 HG12 ILE A 11 -6.450 -2.037 -0.703 1.00 0.00 H
|
| 155 |
+
ATOM 155 HG13 ILE A 11 -7.923 -1.844 -0.230 1.00 0.00 H
|
| 156 |
+
ATOM 156 HG21 ILE A 11 -6.259 -2.370 -3.345 1.00 0.00 H
|
| 157 |
+
ATOM 157 HG22 ILE A 11 -6.622 -0.960 -3.967 1.00 0.00 H
|
| 158 |
+
ATOM 158 HG23 ILE A 11 -5.676 -1.047 -2.700 1.00 0.00 H
|
| 159 |
+
ATOM 159 HD11 ILE A 11 -7.429 -4.142 -0.321 1.00 0.00 H
|
| 160 |
+
ATOM 160 HD12 ILE A 11 -8.563 -3.817 -1.378 1.00 0.00 H
|
| 161 |
+
ATOM 161 HD13 ILE A 11 -7.067 -4.014 -1.857 1.00 0.00 H
|
| 162 |
+
ATOM 162 C SER A 12 -8.738 4.237 -4.185 1.00 0.00 C
|
| 163 |
+
ATOM 163 CA SER A 12 -9.604 3.033 -3.788 1.00 0.00 C
|
| 164 |
+
ATOM 164 CB SER A 12 -10.896 3.591 -3.191 1.00 0.00 C
|
| 165 |
+
ATOM 165 N SER A 12 -8.870 2.180 -2.837 1.00 0.00 N
|
| 166 |
+
ATOM 166 O SER A 12 -7.975 4.760 -3.375 1.00 0.00 O
|
| 167 |
+
ATOM 167 OG SER A 12 -11.350 2.838 -2.063 1.00 0.00 O
|
| 168 |
+
ATOM 168 H SER A 12 -8.727 2.557 -2.078 1.00 0.00 H
|
| 169 |
+
ATOM 169 HA SER A 12 -9.817 2.473 -4.551 1.00 0.00 H
|
| 170 |
+
ATOM 170 HB2 SER A 12 -10.754 4.513 -2.924 1.00 0.00 H
|
| 171 |
+
ATOM 171 HB3 SER A 12 -11.587 3.596 -3.872 1.00 0.00 H
|
| 172 |
+
ATOM 172 HG SER A 12 -12.011 3.224 -1.716 1.00 0.00 H
|
| 173 |
+
ATOM 173 C ALA A 13 -8.708 7.152 -5.442 1.00 0.00 C
|
| 174 |
+
ATOM 174 CA ALA A 13 -8.185 5.809 -6.003 1.00 0.00 C
|
| 175 |
+
ATOM 175 CB ALA A 13 -8.169 5.724 -7.529 1.00 0.00 C
|
| 176 |
+
ATOM 176 N ALA A 13 -8.870 4.627 -5.448 1.00 0.00 N
|
| 177 |
+
ATOM 177 O ALA A 13 -9.687 7.733 -5.912 1.00 0.00 O
|
| 178 |
+
ATOM 178 H ALA A 13 -9.363 4.214 -6.019 1.00 0.00 H
|
| 179 |
+
ATOM 179 HA ALA A 13 -7.263 5.796 -5.701 1.00 0.00 H
|
| 180 |
+
ATOM 180 HB1 ALA A 13 -7.718 6.502 -7.892 1.00 0.00 H
|
| 181 |
+
ATOM 181 HB2 ALA A 13 -7.699 4.921 -7.804 1.00 0.00 H
|
| 182 |
+
ATOM 182 HB3 ALA A 13 -9.080 5.694 -7.861 1.00 0.00 H
|
| 183 |
+
ATOM 183 C VAL A 14 -7.061 9.340 -3.177 1.00 0.00 C
|
| 184 |
+
ATOM 184 CA VAL A 14 -8.410 8.650 -3.448 1.00 0.00 C
|
| 185 |
+
ATOM 185 CB VAL A 14 -9.146 8.267 -2.149 1.00 0.00 C
|
| 186 |
+
ATOM 186 CG1 VAL A 14 -9.194 9.366 -1.086 1.00 0.00 C
|
| 187 |
+
ATOM 187 CG2 VAL A 14 -10.572 7.779 -2.428 1.00 0.00 C
|
| 188 |
+
ATOM 188 N VAL A 14 -8.169 7.436 -4.260 1.00 0.00 N
|
| 189 |
+
ATOM 189 O VAL A 14 -6.115 8.712 -2.693 1.00 0.00 O
|
| 190 |
+
ATOM 190 H VAL A 14 -7.617 6.898 -3.879 1.00 0.00 H
|
| 191 |
+
ATOM 191 HA VAL A 14 -8.978 9.277 -3.923 1.00 0.00 H
|
| 192 |
+
ATOM 192 HB VAL A 14 -8.609 7.547 -1.783 1.00 0.00 H
|
| 193 |
+
ATOM 193 HG11 VAL A 14 -9.672 9.042 -0.307 1.00 0.00 H
|
| 194 |
+
ATOM 194 HG12 VAL A 14 -8.290 9.610 -0.832 1.00 0.00 H
|
| 195 |
+
ATOM 195 HG13 VAL A 14 -9.650 10.144 -1.445 1.00 0.00 H
|
| 196 |
+
ATOM 196 HG21 VAL A 14 -11.004 7.547 -1.591 1.00 0.00 H
|
| 197 |
+
ATOM 197 HG22 VAL A 14 -11.075 8.483 -2.867 1.00 0.00 H
|
| 198 |
+
ATOM 198 HG23 VAL A 14 -10.540 6.998 -3.002 1.00 0.00 H
|
| 199 |
+
ATOM 199 C THR A 15 -5.945 11.752 -1.584 1.00 0.00 C
|
| 200 |
+
ATOM 200 CA THR A 15 -5.908 11.524 -3.092 1.00 0.00 C
|
| 201 |
+
ATOM 201 CB THR A 15 -6.027 12.900 -3.793 1.00 0.00 C
|
| 202 |
+
ATOM 202 CG2 THR A 15 -5.350 12.929 -5.159 1.00 0.00 C
|
| 203 |
+
ATOM 203 N THR A 15 -7.016 10.631 -3.488 1.00 0.00 N
|
| 204 |
+
ATOM 204 O THR A 15 -6.765 12.518 -1.081 1.00 0.00 O
|
| 205 |
+
ATOM 205 OG1 THR A 15 -7.411 13.270 -3.856 1.00 0.00 O
|
| 206 |
+
ATOM 206 H THR A 15 -7.631 11.026 -3.940 1.00 0.00 H
|
| 207 |
+
ATOM 207 HA THR A 15 -5.076 11.100 -3.354 1.00 0.00 H
|
| 208 |
+
ATOM 208 HB THR A 15 -5.548 13.560 -3.267 1.00 0.00 H
|
| 209 |
+
ATOM 209 HG1 THR A 15 -7.785 13.081 -3.128 1.00 0.00 H
|
| 210 |
+
ATOM 210 HG21 THR A 15 -5.454 13.809 -5.553 1.00 0.00 H
|
| 211 |
+
ATOM 211 HG22 THR A 15 -4.406 12.730 -5.057 1.00 0.00 H
|
| 212 |
+
ATOM 212 HG23 THR A 15 -5.759 12.266 -5.737 1.00 0.00 H
|
| 213 |
+
ATOM 213 C CYS A 16 -4.645 12.111 1.303 1.00 0.00 C
|
| 214 |
+
ATOM 214 CA CYS A 16 -5.098 10.832 0.578 1.00 0.00 C
|
| 215 |
+
ATOM 215 CB CYS A 16 -4.203 9.644 0.985 1.00 0.00 C
|
| 216 |
+
ATOM 216 N CYS A 16 -5.158 10.917 -0.896 1.00 0.00 N
|
| 217 |
+
ATOM 217 O CYS A 16 -3.509 12.542 1.119 1.00 0.00 O
|
| 218 |
+
ATOM 218 SG CYS A 16 -2.601 9.587 0.095 1.00 0.00 S
|
| 219 |
+
ATOM 219 H CYS A 16 -4.625 10.365 -1.284 1.00 0.00 H
|
| 220 |
+
ATOM 220 HA CYS A 16 -6.015 10.702 0.866 1.00 0.00 H
|
| 221 |
+
ATOM 221 HB2 CYS A 16 -4.032 9.690 1.939 1.00 0.00 H
|
| 222 |
+
ATOM 222 HB3 CYS A 16 -4.683 8.817 0.823 1.00 0.00 H
|
| 223 |
+
ATOM 223 C PRO A 17 -4.084 13.268 4.100 1.00 0.00 C
|
| 224 |
+
ATOM 224 CA PRO A 17 -5.134 13.742 3.078 1.00 0.00 C
|
| 225 |
+
ATOM 225 CB PRO A 17 -6.440 14.246 3.700 1.00 0.00 C
|
| 226 |
+
ATOM 226 CD PRO A 17 -7.008 12.667 1.985 1.00 0.00 C
|
| 227 |
+
ATOM 227 CG PRO A 17 -7.463 13.995 2.595 1.00 0.00 C
|
| 228 |
+
ATOM 228 N PRO A 17 -5.528 12.703 2.113 1.00 0.00 N
|
| 229 |
+
ATOM 229 O PRO A 17 -3.207 14.067 4.425 1.00 0.00 O
|
| 230 |
+
ATOM 230 HA PRO A 17 -4.668 14.470 2.638 1.00 0.00 H
|
| 231 |
+
ATOM 231 HB2 PRO A 17 -6.662 13.763 4.512 1.00 0.00 H
|
| 232 |
+
ATOM 232 HB3 PRO A 17 -6.387 15.186 3.935 1.00 0.00 H
|
| 233 |
+
ATOM 233 HG2 PRO A 17 -8.364 13.936 2.949 1.00 0.00 H
|
| 234 |
+
ATOM 234 HG3 PRO A 17 -7.462 14.709 1.938 1.00 0.00 H
|
| 235 |
+
ATOM 235 HD2 PRO A 17 -7.387 11.910 2.458 1.00 0.00 H
|
| 236 |
+
ATOM 236 HD3 PRO A 17 -7.283 12.589 1.058 1.00 0.00 H
|
| 237 |
+
ATOM 237 C PRO A 18 -1.859 10.949 4.381 1.00 0.00 C
|
| 238 |
+
ATOM 238 CA PRO A 18 -2.936 11.473 5.337 1.00 0.00 C
|
| 239 |
+
ATOM 239 CB PRO A 18 -3.468 10.324 6.196 1.00 0.00 C
|
| 240 |
+
ATOM 240 CD PRO A 18 -5.278 11.176 4.895 1.00 0.00 C
|
| 241 |
+
ATOM 241 CG PRO A 18 -4.968 10.575 6.264 1.00 0.00 C
|
| 242 |
+
ATOM 242 N PRO A 18 -4.098 12.009 4.589 1.00 0.00 N
|
| 243 |
+
ATOM 243 O PRO A 18 -2.106 10.019 3.607 1.00 0.00 O
|
| 244 |
+
ATOM 244 HA PRO A 18 -2.528 12.168 5.876 1.00 0.00 H
|
| 245 |
+
ATOM 245 HB2 PRO A 18 -3.270 9.462 5.797 1.00 0.00 H
|
| 246 |
+
ATOM 246 HB3 PRO A 18 -3.067 10.327 7.079 1.00 0.00 H
|
| 247 |
+
ATOM 247 HG2 PRO A 18 -5.463 9.755 6.417 1.00 0.00 H
|
| 248 |
+
ATOM 248 HG3 PRO A 18 -5.198 11.183 6.984 1.00 0.00 H
|
| 249 |
+
ATOM 249 HD2 PRO A 18 -5.407 10.486 4.226 1.00 0.00 H
|
| 250 |
+
ATOM 250 HD3 PRO A 18 -6.090 11.706 4.916 1.00 0.00 H
|
| 251 |
+
ATOM 251 C GLY A 19 1.182 12.152 2.803 1.00 0.00 C
|
| 252 |
+
ATOM 252 CA GLY A 19 0.515 11.178 3.777 1.00 0.00 C
|
| 253 |
+
ATOM 253 N GLY A 19 -0.753 11.688 4.333 1.00 0.00 N
|
| 254 |
+
ATOM 254 O GLY A 19 0.764 13.294 2.625 1.00 0.00 O
|
| 255 |
+
ATOM 255 H GLY A 19 -0.710 12.498 4.619 1.00 0.00 H
|
| 256 |
+
ATOM 256 HA2 GLY A 19 1.127 10.988 4.505 1.00 0.00 H
|
| 257 |
+
ATOM 257 HA3 GLY A 19 0.347 10.338 3.321 1.00 0.00 H
|
| 258 |
+
ATOM 258 C GLU A 20 3.217 11.854 -0.117 1.00 0.00 C
|
| 259 |
+
ATOM 259 CA GLU A 20 3.142 12.422 1.324 1.00 0.00 C
|
| 260 |
+
ATOM 260 CB GLU A 20 4.529 12.590 1.976 1.00 0.00 C
|
| 261 |
+
ATOM 261 CD GLU A 20 4.145 12.780 4.505 1.00 0.00 C
|
| 262 |
+
ATOM 262 CG GLU A 20 4.586 13.484 3.214 1.00 0.00 C
|
| 263 |
+
ATOM 263 N GLU A 20 2.256 11.637 2.217 1.00 0.00 N
|
| 264 |
+
ATOM 264 O GLU A 20 2.551 10.865 -0.422 1.00 0.00 O
|
| 265 |
+
ATOM 265 OE1 GLU A 20 4.897 11.863 4.940 1.00 0.00 O
|
| 266 |
+
ATOM 266 OE2 GLU A 20 3.090 13.158 5.036 1.00 0.00 O
|
| 267 |
+
ATOM 267 H GLU A 20 2.503 10.820 2.319 1.00 0.00 H
|
| 268 |
+
ATOM 268 HA GLU A 20 2.750 13.303 1.217 1.00 0.00 H
|
| 269 |
+
ATOM 269 HB2 GLU A 20 4.861 11.711 2.218 1.00 0.00 H
|
| 270 |
+
ATOM 270 HB3 GLU A 20 5.137 12.950 1.311 1.00 0.00 H
|
| 271 |
+
ATOM 271 HG2 GLU A 20 5.493 13.810 3.326 1.00 0.00 H
|
| 272 |
+
ATOM 272 HG3 GLU A 20 4.022 14.260 3.069 1.00 0.00 H
|
| 273 |
+
ATOM 273 C ASN A 21 4.742 10.812 -2.955 1.00 0.00 C
|
| 274 |
+
ATOM 274 CA ASN A 21 4.493 12.201 -2.307 1.00 0.00 C
|
| 275 |
+
ATOM 275 CB ASN A 21 5.657 13.153 -2.609 1.00 0.00 C
|
| 276 |
+
ATOM 276 CG ASN A 21 6.894 12.822 -1.764 1.00 0.00 C
|
| 277 |
+
ATOM 277 N ASN A 21 4.238 12.303 -0.841 1.00 0.00 N
|
| 278 |
+
ATOM 278 ND2 ASN A 21 7.825 12.092 -2.335 1.00 0.00 N
|
| 279 |
+
ATOM 279 O ASN A 21 5.231 10.735 -4.075 1.00 0.00 O
|
| 280 |
+
ATOM 280 OD1 ASN A 21 6.972 13.100 -0.573 1.00 0.00 O
|
| 281 |
+
ATOM 281 H ASN A 21 4.880 12.725 -0.454 1.00 0.00 H
|
| 282 |
+
ATOM 282 HA ASN A 21 3.648 12.433 -2.723 1.00 0.00 H
|
| 283 |
+
ATOM 283 HB2 ASN A 21 5.884 13.099 -3.551 1.00 0.00 H
|
| 284 |
+
ATOM 284 HB3 ASN A 21 5.381 14.067 -2.436 1.00 0.00 H
|
| 285 |
+
ATOM 285 HD21 ASN A 21 8.492 11.807 -1.873 1.00 0.00 H
|
| 286 |
+
ATOM 286 HD22 ASN A 21 7.767 11.899 -3.171 1.00 0.00 H
|
| 287 |
+
ATOM 287 C LEU A 22 3.222 7.577 -2.422 1.00 0.00 C
|
| 288 |
+
ATOM 288 CA LEU A 22 4.514 8.347 -2.687 1.00 0.00 C
|
| 289 |
+
ATOM 289 CB LEU A 22 5.643 7.548 -2.017 1.00 0.00 C
|
| 290 |
+
ATOM 290 CD1 LEU A 22 7.952 6.881 -1.677 1.00 0.00 C
|
| 291 |
+
ATOM 291 CD2 LEU A 22 7.450 8.125 -3.744 1.00 0.00 C
|
| 292 |
+
ATOM 292 CG LEU A 22 7.086 7.991 -2.262 1.00 0.00 C
|
| 293 |
+
ATOM 293 N LEU A 22 4.437 9.749 -2.221 1.00 0.00 N
|
| 294 |
+
ATOM 294 O LEU A 22 2.644 7.592 -1.331 1.00 0.00 O
|
| 295 |
+
ATOM 295 H LEU A 22 4.169 9.816 -1.407 1.00 0.00 H
|
| 296 |
+
ATOM 296 HA LEU A 22 4.682 8.426 -3.639 1.00 0.00 H
|
| 297 |
+
ATOM 297 HB2 LEU A 22 5.488 7.561 -1.060 1.00 0.00 H
|
| 298 |
+
ATOM 298 HB3 LEU A 22 5.564 6.625 -2.304 1.00 0.00 H
|
| 299 |
+
ATOM 299 HG LEU A 22 7.216 8.866 -1.864 1.00 0.00 H
|
| 300 |
+
ATOM 300 HD11 LEU A 22 8.888 7.102 -1.801 1.00 0.00 H
|
| 301 |
+
ATOM 301 HD12 LEU A 22 7.764 6.789 -0.730 1.00 0.00 H
|
| 302 |
+
ATOM 302 HD13 LEU A 22 7.755 6.045 -2.128 1.00 0.00 H
|
| 303 |
+
ATOM 303 HD21 LEU A 22 8.374 8.408 -3.826 1.00 0.00 H
|
| 304 |
+
ATOM 304 HD22 LEU A 22 7.334 7.269 -4.185 1.00 0.00 H
|
| 305 |
+
ATOM 305 HD23 LEU A 22 6.873 8.784 -4.161 1.00 0.00 H
|
| 306 |
+
ATOM 306 C CYS A 23 2.871 4.296 -2.869 1.00 0.00 C
|
| 307 |
+
ATOM 307 CA CYS A 23 2.111 5.546 -3.329 1.00 0.00 C
|
| 308 |
+
ATOM 308 CB CYS A 23 1.528 5.290 -4.729 1.00 0.00 C
|
| 309 |
+
ATOM 309 N CYS A 23 3.042 6.679 -3.365 1.00 0.00 N
|
| 310 |
+
ATOM 310 O CYS A 23 3.817 3.840 -3.479 1.00 0.00 O
|
| 311 |
+
ATOM 311 SG CYS A 23 0.473 6.639 -5.377 1.00 0.00 S
|
| 312 |
+
ATOM 312 H CYS A 23 3.487 6.707 -4.100 1.00 0.00 H
|
| 313 |
+
ATOM 313 HA CYS A 23 1.386 5.748 -2.717 1.00 0.00 H
|
| 314 |
+
ATOM 314 HB2 CYS A 23 2.260 5.142 -5.349 1.00 0.00 H
|
| 315 |
+
ATOM 315 HB3 CYS A 23 1.007 4.472 -4.705 1.00 0.00 H
|
| 316 |
+
ATOM 316 C TYR A 24 3.294 1.278 -1.594 1.00 0.00 C
|
| 317 |
+
ATOM 317 CA TYR A 24 2.708 2.572 -0.997 1.00 0.00 C
|
| 318 |
+
ATOM 318 CB TYR A 24 1.457 2.296 -0.143 1.00 0.00 C
|
| 319 |
+
ATOM 319 CD1 TYR A 24 -0.329 2.346 -1.966 1.00 0.00 C
|
| 320 |
+
ATOM 320 CD2 TYR A 24 -0.380 4.032 -0.183 1.00 0.00 C
|
| 321 |
+
ATOM 321 CE1 TYR A 24 -1.206 3.140 -2.715 1.00 0.00 C
|
| 322 |
+
ATOM 322 CE2 TYR A 24 -1.275 4.812 -0.912 1.00 0.00 C
|
| 323 |
+
ATOM 323 CG TYR A 24 0.123 2.819 -0.709 1.00 0.00 C
|
| 324 |
+
ATOM 324 CZ TYR A 24 -1.655 4.361 -2.190 1.00 0.00 C
|
| 325 |
+
ATOM 325 N TYR A 24 2.418 3.845 -1.703 1.00 0.00 N
|
| 326 |
+
ATOM 326 O TYR A 24 4.502 1.067 -1.522 1.00 0.00 O
|
| 327 |
+
ATOM 327 OH TYR A 24 -2.498 5.115 -2.931 1.00 0.00 O
|
| 328 |
+
ATOM 328 H TYR A 24 1.870 4.324 -1.245 1.00 0.00 H
|
| 329 |
+
ATOM 329 HA TYR A 24 3.556 2.790 -0.580 1.00 0.00 H
|
| 330 |
+
ATOM 330 HB2 TYR A 24 1.380 1.338 -0.015 1.00 0.00 H
|
| 331 |
+
ATOM 331 HB3 TYR A 24 1.592 2.689 0.733 1.00 0.00 H
|
| 332 |
+
ATOM 332 HD1 TYR A 24 -0.047 1.520 -2.289 1.00 0.00 H
|
| 333 |
+
ATOM 333 HD2 TYR A 24 -0.109 4.313 0.661 1.00 0.00 H
|
| 334 |
+
ATOM 334 HE1 TYR A 24 -1.489 2.860 -3.555 1.00 0.00 H
|
| 335 |
+
ATOM 335 HE2 TYR A 24 -1.611 5.607 -0.565 1.00 0.00 H
|
| 336 |
+
ATOM 336 HH TYR A 24 -2.380 5.927 -2.750 1.00 0.00 H
|
| 337 |
+
ATOM 337 C ARG A 25 3.442 -1.558 -0.915 1.00 0.00 C
|
| 338 |
+
ATOM 338 CA ARG A 25 2.382 -1.038 -1.901 1.00 0.00 C
|
| 339 |
+
ATOM 339 CB ARG A 25 2.281 -1.881 -3.179 1.00 0.00 C
|
| 340 |
+
ATOM 340 CD ARG A 25 2.687 -4.282 -3.926 1.00 0.00 C
|
| 341 |
+
ATOM 341 CG ARG A 25 2.071 -3.367 -2.858 1.00 0.00 C
|
| 342 |
+
ATOM 342 CZ ARG A 25 4.446 -5.991 -3.418 1.00 0.00 C
|
| 343 |
+
ATOM 343 N ARG A 25 2.441 0.429 -2.169 1.00 0.00 N
|
| 344 |
+
ATOM 344 NE ARG A 25 3.193 -5.527 -3.329 1.00 0.00 N
|
| 345 |
+
ATOM 345 NH1 ARG A 25 5.426 -5.302 -3.985 1.00 0.00 N
|
| 346 |
+
ATOM 346 NH2 ARG A 25 4.696 -7.286 -3.237 1.00 0.00 N
|
| 347 |
+
ATOM 347 O ARG A 25 4.478 -2.103 -1.297 1.00 0.00 O
|
| 348 |
+
ATOM 348 H ARG A 25 1.857 0.686 -2.746 1.00 0.00 H
|
| 349 |
+
ATOM 349 HA ARG A 25 1.542 -1.159 -1.430 1.00 0.00 H
|
| 350 |
+
ATOM 350 HB2 ARG A 25 1.545 -1.559 -3.723 1.00 0.00 H
|
| 351 |
+
ATOM 351 HB3 ARG A 25 3.090 -1.773 -3.704 1.00 0.00 H
|
| 352 |
+
ATOM 352 HG2 ARG A 25 2.465 -3.569 -1.995 1.00 0.00 H
|
| 353 |
+
ATOM 353 HG3 ARG A 25 1.121 -3.550 -2.786 1.00 0.00 H
|
| 354 |
+
ATOM 354 HD2 ARG A 25 2.022 -4.490 -4.600 1.00 0.00 H
|
| 355 |
+
ATOM 355 HD3 ARG A 25 3.411 -3.818 -4.375 1.00 0.00 H
|
| 356 |
+
ATOM 356 HE ARG A 25 2.632 -6.001 -2.881 1.00 0.00 H
|
| 357 |
+
ATOM 357 HH11 ARG A 25 5.269 -4.523 -4.315 1.00 0.00 H
|
| 358 |
+
ATOM 358 HH12 ARG A 25 6.219 -5.634 -4.023 1.00 0.00 H
|
| 359 |
+
ATOM 359 HH21 ARG A 25 4.052 -7.828 -3.062 1.00 0.00 H
|
| 360 |
+
ATOM 360 HH22 ARG A 25 5.502 -7.581 -3.295 1.00 0.00 H
|
| 361 |
+
ATOM 361 C LYS A 26 3.508 -3.300 1.876 1.00 0.00 C
|
| 362 |
+
ATOM 362 CA LYS A 26 3.984 -1.898 1.466 1.00 0.00 C
|
| 363 |
+
ATOM 363 CB LYS A 26 3.993 -0.960 2.676 1.00 0.00 C
|
| 364 |
+
ATOM 364 CD LYS A 26 4.425 1.389 3.494 1.00 0.00 C
|
| 365 |
+
ATOM 365 CE LYS A 26 4.443 2.843 3.015 1.00 0.00 C
|
| 366 |
+
ATOM 366 CG LYS A 26 4.349 0.473 2.280 1.00 0.00 C
|
| 367 |
+
ATOM 367 N LYS A 26 3.124 -1.403 0.372 1.00 0.00 N
|
| 368 |
+
ATOM 368 NZ LYS A 26 4.818 3.742 4.118 1.00 0.00 N
|
| 369 |
+
ATOM 369 O LYS A 26 2.572 -3.467 2.648 1.00 0.00 O
|
| 370 |
+
ATOM 370 H LYS A 26 2.408 -1.010 0.640 1.00 0.00 H
|
| 371 |
+
ATOM 371 HA LYS A 26 4.897 -1.934 1.140 1.00 0.00 H
|
| 372 |
+
ATOM 372 HB2 LYS A 26 3.121 -0.971 3.101 1.00 0.00 H
|
| 373 |
+
ATOM 373 HB3 LYS A 26 4.632 -1.283 3.331 1.00 0.00 H
|
| 374 |
+
ATOM 374 HG2 LYS A 26 5.201 0.479 1.816 1.00 0.00 H
|
| 375 |
+
ATOM 375 HG3 LYS A 26 3.685 0.812 1.659 1.00 0.00 H
|
| 376 |
+
ATOM 376 HD2 LYS A 26 3.665 1.237 4.077 1.00 0.00 H
|
| 377 |
+
ATOM 377 HD3 LYS A 26 5.223 1.196 4.011 1.00 0.00 H
|
| 378 |
+
ATOM 378 HE2 LYS A 26 5.071 2.941 2.283 1.00 0.00 H
|
| 379 |
+
ATOM 379 HE3 LYS A 26 3.569 3.088 2.673 1.00 0.00 H
|
| 380 |
+
ATOM 380 HZ1 LYS A 26 5.092 4.521 3.786 1.00 0.00 H
|
| 381 |
+
ATOM 381 HZ2 LYS A 26 4.113 3.875 4.645 1.00 0.00 H
|
| 382 |
+
ATOM 382 HZ3 LYS A 26 5.476 3.374 4.591 1.00 0.00 H
|
| 383 |
+
ATOM 383 C MET A 27 4.953 -6.508 1.912 1.00 0.00 C
|
| 384 |
+
ATOM 384 CA MET A 27 3.783 -5.695 1.335 1.00 0.00 C
|
| 385 |
+
ATOM 385 CB MET A 27 3.364 -6.241 -0.030 1.00 0.00 C
|
| 386 |
+
ATOM 386 CE MET A 27 1.317 -9.735 -0.871 1.00 0.00 C
|
| 387 |
+
ATOM 387 CG MET A 27 2.772 -7.652 0.060 1.00 0.00 C
|
| 388 |
+
ATOM 388 N MET A 27 4.110 -4.273 1.198 1.00 0.00 N
|
| 389 |
+
ATOM 389 O MET A 27 6.135 -6.285 1.630 1.00 0.00 O
|
| 390 |
+
ATOM 390 SD MET A 27 2.065 -8.255 -1.510 1.00 0.00 S
|
| 391 |
+
ATOM 391 H MET A 27 4.737 -4.123 0.629 1.00 0.00 H
|
| 392 |
+
ATOM 392 HA MET A 27 3.051 -5.782 1.965 1.00 0.00 H
|
| 393 |
+
ATOM 393 HB2 MET A 27 2.711 -5.644 -0.427 1.00 0.00 H
|
| 394 |
+
ATOM 394 HB3 MET A 27 4.133 -6.253 -0.620 1.00 0.00 H
|
| 395 |
+
ATOM 395 HG2 MET A 27 3.464 -8.266 0.350 1.00 0.00 H
|
| 396 |
+
ATOM 396 HG3 MET A 27 2.081 -7.661 0.741 1.00 0.00 H
|
| 397 |
+
ATOM 397 HE1 MET A 27 0.873 -10.210 -1.591 1.00 0.00 H
|
| 398 |
+
ATOM 398 HE2 MET A 27 2.002 -10.302 -0.483 1.00 0.00 H
|
| 399 |
+
ATOM 399 HE3 MET A 27 0.667 -9.501 -0.190 1.00 0.00 H
|
| 400 |
+
ATOM 400 C TRP A 28 4.492 -9.716 3.583 1.00 0.00 C
|
| 401 |
+
ATOM 401 CA TRP A 28 5.382 -8.473 3.381 1.00 0.00 C
|
| 402 |
+
ATOM 402 CB TRP A 28 6.074 -7.950 4.648 1.00 0.00 C
|
| 403 |
+
ATOM 403 CD1 TRP A 28 5.205 -8.023 7.005 1.00 0.00 C
|
| 404 |
+
ATOM 404 CD2 TRP A 28 4.575 -6.223 5.938 1.00 0.00 C
|
| 405 |
+
ATOM 405 CE2 TRP A 28 4.328 -6.068 7.317 1.00 0.00 C
|
| 406 |
+
ATOM 406 CE3 TRP A 28 4.250 -5.178 5.046 1.00 0.00 C
|
| 407 |
+
ATOM 407 CG TRP A 28 5.173 -7.476 5.798 1.00 0.00 C
|
| 408 |
+
ATOM 408 CH2 TRP A 28 3.466 -3.828 6.931 1.00 0.00 C
|
| 409 |
+
ATOM 409 CZ2 TRP A 28 3.778 -4.871 7.828 1.00 0.00 C
|
| 410 |
+
ATOM 410 CZ3 TRP A 28 3.695 -3.985 5.544 1.00 0.00 C
|
| 411 |
+
ATOM 411 N TRP A 28 4.553 -7.424 2.778 1.00 0.00 N
|
| 412 |
+
ATOM 412 NE1 TRP A 28 4.715 -7.177 7.923 1.00 0.00 N
|
| 413 |
+
ATOM 413 O TRP A 28 3.478 -9.846 2.891 1.00 0.00 O
|
| 414 |
+
ATOM 414 H TRP A 28 3.738 -7.458 3.052 1.00 0.00 H
|
| 415 |
+
ATOM 415 HA TRP A 28 6.115 -8.738 2.803 1.00 0.00 H
|
| 416 |
+
ATOM 416 HB2 TRP A 28 6.649 -8.653 4.988 1.00 0.00 H
|
| 417 |
+
ATOM 417 HB3 TRP A 28 6.649 -7.211 4.393 1.00 0.00 H
|
| 418 |
+
ATOM 418 HD1 TRP A 28 5.524 -8.877 7.190 1.00 0.00 H
|
| 419 |
+
ATOM 419 HE1 TRP A 28 4.661 -7.331 8.767 1.00 0.00 H
|
| 420 |
+
ATOM 420 HE3 TRP A 28 4.402 -5.278 4.134 1.00 0.00 H
|
| 421 |
+
ATOM 421 HZ2 TRP A 28 3.624 -4.772 8.740 1.00 0.00 H
|
| 422 |
+
ATOM 422 HZ3 TRP A 28 3.478 -3.296 4.958 1.00 0.00 H
|
| 423 |
+
ATOM 423 HH2 TRP A 28 3.108 -3.033 7.253 1.00 0.00 H
|
| 424 |
+
ATOM 424 C CYS A 29 2.637 -11.891 4.417 1.00 0.00 C
|
| 425 |
+
ATOM 425 CA CYS A 29 4.136 -11.871 4.793 1.00 0.00 C
|
| 426 |
+
ATOM 426 CB CYS A 29 4.370 -12.264 6.257 1.00 0.00 C
|
| 427 |
+
ATOM 427 N CYS A 29 4.849 -10.600 4.509 1.00 0.00 N
|
| 428 |
+
ATOM 428 O CYS A 29 1.847 -11.204 5.058 1.00 0.00 O
|
| 429 |
+
ATOM 429 SG CYS A 29 6.029 -12.948 6.616 1.00 0.00 S
|
| 430 |
+
ATOM 430 H CYS A 29 5.536 -10.483 5.013 1.00 0.00 H
|
| 431 |
+
ATOM 431 HA CYS A 29 4.519 -12.538 4.202 1.00 0.00 H
|
| 432 |
+
ATOM 432 HB2 CYS A 29 4.229 -11.483 6.814 1.00 0.00 H
|
| 433 |
+
ATOM 433 HB3 CYS A 29 3.702 -12.919 6.513 1.00 0.00 H
|
| 434 |
+
ATOM 434 C ASP A 30 2.504 -15.088 3.841 1.00 0.00 C
|
| 435 |
+
ATOM 435 CA ASP A 30 2.577 -13.940 2.827 1.00 0.00 C
|
| 436 |
+
ATOM 436 CB ASP A 30 3.921 -13.893 2.081 1.00 0.00 C
|
| 437 |
+
ATOM 437 CG ASP A 30 3.966 -12.812 0.998 1.00 0.00 C
|
| 438 |
+
ATOM 438 N ASP A 30 2.112 -12.699 3.489 1.00 0.00 N
|
| 439 |
+
ATOM 439 O ASP A 30 3.336 -15.209 4.732 1.00 0.00 O
|
| 440 |
+
ATOM 440 OD1 ASP A 30 3.041 -12.799 0.152 1.00 0.00 O
|
| 441 |
+
ATOM 441 OD2 ASP A 30 4.918 -12.015 1.066 1.00 0.00 O
|
| 442 |
+
ATOM 442 H ASP A 30 1.337 -12.497 3.177 1.00 0.00 H
|
| 443 |
+
ATOM 443 HA ASP A 30 1.968 -14.082 2.086 1.00 0.00 H
|
| 444 |
+
ATOM 444 HB2 ASP A 30 4.634 -13.734 2.719 1.00 0.00 H
|
| 445 |
+
ATOM 445 HB3 ASP A 30 4.091 -14.758 1.675 1.00 0.00 H
|
| 446 |
+
ATOM 446 C ALA A 31 0.665 -15.841 6.299 1.00 0.00 C
|
| 447 |
+
ATOM 447 CA ALA A 31 0.772 -16.536 4.921 1.00 0.00 C
|
| 448 |
+
ATOM 448 CB ALA A 31 1.556 -17.851 5.032 1.00 0.00 C
|
| 449 |
+
ATOM 449 N ALA A 31 1.309 -15.669 3.846 1.00 0.00 N
|
| 450 |
+
ATOM 450 O ALA A 31 0.377 -16.482 7.310 1.00 0.00 O
|
| 451 |
+
ATOM 451 H ALA A 31 0.754 -15.570 3.196 1.00 0.00 H
|
| 452 |
+
ATOM 452 HA ALA A 31 -0.138 -16.737 4.652 1.00 0.00 H
|
| 453 |
+
ATOM 453 HB1 ALA A 31 1.180 -18.393 5.743 1.00 0.00 H
|
| 454 |
+
ATOM 454 HB2 ALA A 31 1.499 -18.334 4.193 1.00 0.00 H
|
| 455 |
+
ATOM 455 HB3 ALA A 31 2.486 -17.658 5.231 1.00 0.00 H
|
| 456 |
+
ATOM 456 C PHE A 32 2.147 -14.343 8.331 1.00 0.00 C
|
| 457 |
+
ATOM 457 CA PHE A 32 1.161 -13.625 7.397 1.00 0.00 C
|
| 458 |
+
ATOM 458 CB PHE A 32 0.041 -12.825 8.086 1.00 0.00 C
|
| 459 |
+
ATOM 459 CD1 PHE A 32 -1.994 -14.306 8.359 1.00 0.00 C
|
| 460 |
+
ATOM 460 CD2 PHE A 32 -0.928 -13.365 10.353 1.00 0.00 C
|
| 461 |
+
ATOM 461 CE1 PHE A 32 -3.068 -14.776 9.137 1.00 0.00 C
|
| 462 |
+
ATOM 462 CE2 PHE A 32 -2.010 -13.828 11.148 1.00 0.00 C
|
| 463 |
+
ATOM 463 CG PHE A 32 -0.940 -13.601 8.966 1.00 0.00 C
|
| 464 |
+
ATOM 464 CZ PHE A 32 -3.069 -14.529 10.525 1.00 0.00 C
|
| 465 |
+
ATOM 465 N PHE A 32 0.684 -14.499 6.295 1.00 0.00 N
|
| 466 |
+
ATOM 466 O PHE A 32 1.961 -14.484 9.549 1.00 0.00 O
|
| 467 |
+
ATOM 467 H PHE A 32 0.406 -14.047 5.618 1.00 0.00 H
|
| 468 |
+
ATOM 468 HA PHE A 32 1.693 -12.925 6.987 1.00 0.00 H
|
| 469 |
+
ATOM 469 HB2 PHE A 32 0.455 -12.139 8.632 1.00 0.00 H
|
| 470 |
+
ATOM 470 HB3 PHE A 32 -0.469 -12.370 7.398 1.00 0.00 H
|
| 471 |
+
ATOM 471 HD1 PHE A 32 -1.981 -14.462 7.442 1.00 0.00 H
|
| 472 |
+
ATOM 472 HD2 PHE A 32 -0.218 -12.910 10.746 1.00 0.00 H
|
| 473 |
+
ATOM 473 HE1 PHE A 32 -3.768 -15.243 8.741 1.00 0.00 H
|
| 474 |
+
ATOM 474 HE2 PHE A 32 -2.022 -13.673 12.065 1.00 0.00 H
|
| 475 |
+
ATOM 475 HZ PHE A 32 -3.780 -14.833 11.041 1.00 0.00 H
|
| 476 |
+
ATOM 476 C CYS A 33 3.634 -16.906 9.249 1.00 0.00 C
|
| 477 |
+
ATOM 477 CA CYS A 33 3.944 -16.067 7.997 1.00 0.00 C
|
| 478 |
+
ATOM 478 CB CYS A 33 5.420 -15.610 7.879 1.00 0.00 C
|
| 479 |
+
ATOM 479 N CYS A 33 3.001 -15.027 7.590 1.00 0.00 N
|
| 480 |
+
ATOM 480 O CYS A 33 4.485 -17.167 10.109 1.00 0.00 O
|
| 481 |
+
ATOM 481 SG CYS A 33 5.768 -13.888 8.409 1.00 0.00 S
|
| 482 |
+
ATOM 482 H CYS A 33 3.052 -14.881 6.744 1.00 0.00 H
|
| 483 |
+
ATOM 483 HA CYS A 33 3.788 -16.746 7.322 1.00 0.00 H
|
| 484 |
+
ATOM 484 HB2 CYS A 33 5.970 -16.210 8.407 1.00 0.00 H
|
| 485 |
+
ATOM 485 HB3 CYS A 33 5.699 -15.709 6.955 1.00 0.00 H
|
| 486 |
+
ATOM 486 C SER A 34 0.480 -18.920 9.696 1.00 0.00 C
|
| 487 |
+
ATOM 487 CA SER A 34 1.747 -18.222 10.241 1.00 0.00 C
|
| 488 |
+
ATOM 488 CB SER A 34 1.462 -17.383 11.504 1.00 0.00 C
|
| 489 |
+
ATOM 489 N SER A 34 2.412 -17.424 9.194 1.00 0.00 N
|
| 490 |
+
ATOM 490 O SER A 34 0.609 -19.913 8.981 1.00 0.00 O
|
| 491 |
+
ATOM 491 OG SER A 34 0.562 -16.309 11.221 1.00 0.00 O
|
| 492 |
+
ATOM 492 H SER A 34 1.911 -17.316 8.503 1.00 0.00 H
|
| 493 |
+
ATOM 493 HA SER A 34 2.360 -18.924 10.511 1.00 0.00 H
|
| 494 |
+
ATOM 494 HB2 SER A 34 1.085 -17.951 12.194 1.00 0.00 H
|
| 495 |
+
ATOM 495 HB3 SER A 34 2.294 -17.027 11.853 1.00 0.00 H
|
| 496 |
+
ATOM 496 HG SER A 34 0.890 -15.819 10.623 1.00 0.00 H
|
| 497 |
+
ATOM 497 C SER A 35 -2.822 -18.164 8.391 1.00 0.00 C
|
| 498 |
+
ATOM 498 CA SER A 35 -2.011 -18.863 9.505 1.00 0.00 C
|
| 499 |
+
ATOM 499 CB SER A 35 -2.795 -18.938 10.827 1.00 0.00 C
|
| 500 |
+
ATOM 500 N SER A 35 -0.679 -18.273 9.795 1.00 0.00 N
|
| 501 |
+
ATOM 501 O SER A 35 -3.987 -17.800 8.561 1.00 0.00 O
|
| 502 |
+
ATOM 502 OG SER A 35 -2.917 -17.622 11.375 1.00 0.00 O
|
| 503 |
+
ATOM 503 H SER A 35 -0.725 -17.450 10.040 1.00 0.00 H
|
| 504 |
+
ATOM 504 HA SER A 35 -1.859 -19.747 9.137 1.00 0.00 H
|
| 505 |
+
ATOM 505 HB2 SER A 35 -3.674 -19.319 10.674 1.00 0.00 H
|
| 506 |
+
ATOM 506 HB3 SER A 35 -2.339 -19.520 11.454 1.00 0.00 H
|
| 507 |
+
ATOM 507 HG SER A 35 -3.379 -17.146 10.860 1.00 0.00 H
|
| 508 |
+
ATOM 508 C ARG A 36 -3.266 -16.041 5.791 1.00 0.00 C
|
| 509 |
+
ATOM 509 CA ARG A 36 -2.607 -17.409 5.981 1.00 0.00 C
|
| 510 |
+
ATOM 510 CB ARG A 36 -3.314 -18.525 5.215 1.00 0.00 C
|
| 511 |
+
ATOM 511 CD ARG A 36 -2.813 -20.468 3.636 1.00 0.00 C
|
| 512 |
+
ATOM 512 CG ARG A 36 -2.227 -19.381 4.544 1.00 0.00 C
|
| 513 |
+
ATOM 513 CZ ARG A 36 -3.149 -20.148 1.160 1.00 0.00 C
|
| 514 |
+
ATOM 514 N ARG A 36 -2.107 -17.837 7.314 1.00 0.00 N
|
| 515 |
+
ATOM 515 NE ARG A 36 -3.454 -19.890 2.438 1.00 0.00 N
|
| 516 |
+
ATOM 516 NH1 ARG A 36 -2.375 -21.173 0.817 1.00 0.00 N
|
| 517 |
+
ATOM 517 NH2 ARG A 36 -3.811 -19.549 0.189 1.00 0.00 N
|
| 518 |
+
ATOM 518 O ARG A 36 -4.436 -15.810 6.091 1.00 0.00 O
|
| 519 |
+
ATOM 519 H ARG A 36 -1.248 -17.858 7.335 1.00 0.00 H
|
| 520 |
+
ATOM 520 HA ARG A 36 -1.752 -17.218 5.565 1.00 0.00 H
|
| 521 |
+
ATOM 521 HB2 ARG A 36 -3.851 -19.065 5.816 1.00 0.00 H
|
| 522 |
+
ATOM 522 HB3 ARG A 36 -3.916 -18.155 4.551 1.00 0.00 H
|
| 523 |
+
ATOM 523 HG2 ARG A 36 -1.644 -18.807 4.022 1.00 0.00 H
|
| 524 |
+
ATOM 524 HG3 ARG A 36 -1.678 -19.796 5.228 1.00 0.00 H
|
| 525 |
+
ATOM 525 HD2 ARG A 36 -2.109 -21.078 3.365 1.00 0.00 H
|
| 526 |
+
ATOM 526 HD3 ARG A 36 -3.464 -20.989 4.132 1.00 0.00 H
|
| 527 |
+
ATOM 527 HE ARG A 36 -4.091 -19.328 2.576 1.00 0.00 H
|
| 528 |
+
ATOM 528 HH11 ARG A 36 -2.055 -21.692 1.423 1.00 0.00 H
|
| 529 |
+
ATOM 529 HH12 ARG A 36 -2.194 -21.317 -0.011 1.00 0.00 H
|
| 530 |
+
ATOM 530 HH21 ARG A 36 -4.439 -18.992 0.377 1.00 0.00 H
|
| 531 |
+
ATOM 531 HH22 ARG A 36 -3.615 -19.715 -0.632 1.00 0.00 H
|
| 532 |
+
ATOM 532 C GLY A 37 -1.685 -13.022 4.131 1.00 0.00 C
|
| 533 |
+
ATOM 533 CA GLY A 37 -2.839 -13.786 4.798 1.00 0.00 C
|
| 534 |
+
ATOM 534 N GLY A 37 -2.433 -15.145 5.252 1.00 0.00 N
|
| 535 |
+
ATOM 535 O GLY A 37 -0.551 -13.496 4.095 1.00 0.00 O
|
| 536 |
+
ATOM 536 H GLY A 37 -1.596 -15.304 5.133 1.00 0.00 H
|
| 537 |
+
ATOM 537 HA2 GLY A 37 -3.576 -13.864 4.173 1.00 0.00 H
|
| 538 |
+
ATOM 538 HA3 GLY A 37 -3.164 -13.278 5.558 1.00 0.00 H
|
| 539 |
+
ATOM 539 C LYS A 38 -1.051 -9.639 3.350 1.00 0.00 C
|
| 540 |
+
ATOM 540 CA LYS A 38 -1.043 -11.060 2.767 1.00 0.00 C
|
| 541 |
+
ATOM 541 CB LYS A 38 -1.366 -11.041 1.265 1.00 0.00 C
|
| 542 |
+
ATOM 542 CD LYS A 38 -1.560 -12.255 -0.907 1.00 0.00 C
|
| 543 |
+
ATOM 543 CE LYS A 38 -0.990 -13.373 -1.777 1.00 0.00 C
|
| 544 |
+
ATOM 544 CG LYS A 38 -1.099 -12.359 0.552 1.00 0.00 C
|
| 545 |
+
ATOM 545 N LYS A 38 -2.028 -11.948 3.431 1.00 0.00 N
|
| 546 |
+
ATOM 546 NZ LYS A 38 0.462 -13.237 -1.899 1.00 0.00 N
|
| 547 |
+
ATOM 547 O LYS A 38 -1.832 -8.800 2.932 1.00 0.00 O
|
| 548 |
+
ATOM 548 H LYS A 38 -2.844 -11.701 3.320 1.00 0.00 H
|
| 549 |
+
ATOM 549 HA LYS A 38 -0.149 -11.404 2.920 1.00 0.00 H
|
| 550 |
+
ATOM 550 HB2 LYS A 38 -2.300 -10.805 1.148 1.00 0.00 H
|
| 551 |
+
ATOM 551 HB3 LYS A 38 -0.842 -10.344 0.841 1.00 0.00 H
|
| 552 |
+
ATOM 552 HG2 LYS A 38 -0.153 -12.571 0.588 1.00 0.00 H
|
| 553 |
+
ATOM 553 HG3 LYS A 38 -1.569 -13.080 0.999 1.00 0.00 H
|
| 554 |
+
ATOM 554 HD2 LYS A 38 -2.529 -12.284 -0.941 1.00 0.00 H
|
| 555 |
+
ATOM 555 HD3 LYS A 38 -1.289 -11.397 -1.269 1.00 0.00 H
|
| 556 |
+
ATOM 556 HE2 LYS A 38 -1.208 -14.235 -1.390 1.00 0.00 H
|
| 557 |
+
ATOM 557 HE3 LYS A 38 -1.398 -13.346 -2.657 1.00 0.00 H
|
| 558 |
+
ATOM 558 HZ1 LYS A 38 0.688 -13.225 -2.760 1.00 0.00 H
|
| 559 |
+
ATOM 559 HZ2 LYS A 38 0.723 -12.478 -1.513 1.00 0.00 H
|
| 560 |
+
ATOM 560 HZ3 LYS A 38 0.860 -13.925 -1.498 1.00 0.00 H
|
| 561 |
+
ATOM 561 C VAL A 39 0.518 -7.049 3.988 1.00 0.00 C
|
| 562 |
+
ATOM 562 CA VAL A 39 0.001 -8.093 4.989 1.00 0.00 C
|
| 563 |
+
ATOM 563 CB VAL A 39 0.975 -8.124 6.191 1.00 0.00 C
|
| 564 |
+
ATOM 564 CG1 VAL A 39 0.805 -6.851 7.025 1.00 0.00 C
|
| 565 |
+
ATOM 565 CG2 VAL A 39 0.738 -9.294 7.161 1.00 0.00 C
|
| 566 |
+
ATOM 566 N VAL A 39 -0.151 -9.396 4.308 1.00 0.00 N
|
| 567 |
+
ATOM 567 O VAL A 39 1.680 -7.061 3.588 1.00 0.00 O
|
| 568 |
+
ATOM 568 H VAL A 39 0.401 -9.993 4.589 1.00 0.00 H
|
| 569 |
+
ATOM 569 HA VAL A 39 -0.878 -7.867 5.331 1.00 0.00 H
|
| 570 |
+
ATOM 570 HB VAL A 39 1.857 -8.213 5.798 1.00 0.00 H
|
| 571 |
+
ATOM 571 HG11 VAL A 39 1.417 -6.873 7.778 1.00 0.00 H
|
| 572 |
+
ATOM 572 HG12 VAL A 39 0.997 -6.075 6.475 1.00 0.00 H
|
| 573 |
+
ATOM 573 HG13 VAL A 39 -0.107 -6.797 7.351 1.00 0.00 H
|
| 574 |
+
ATOM 574 HG21 VAL A 39 1.382 -9.249 7.885 1.00 0.00 H
|
| 575 |
+
ATOM 575 HG22 VAL A 39 -0.160 -9.238 7.523 1.00 0.00 H
|
| 576 |
+
ATOM 576 HG23 VAL A 39 0.843 -10.134 6.687 1.00 0.00 H
|
| 577 |
+
ATOM 577 C VAL A 40 -0.874 -3.961 3.286 1.00 0.00 C
|
| 578 |
+
ATOM 578 CA VAL A 40 -0.238 -5.172 2.599 1.00 0.00 C
|
| 579 |
+
ATOM 579 CB VAL A 40 -0.839 -5.335 1.190 1.00 0.00 C
|
| 580 |
+
ATOM 580 CG1 VAL A 40 -0.220 -4.337 0.219 1.00 0.00 C
|
| 581 |
+
ATOM 581 CG2 VAL A 40 -0.597 -6.709 0.580 1.00 0.00 C
|
| 582 |
+
ATOM 582 N VAL A 40 -0.462 -6.342 3.458 1.00 0.00 N
|
| 583 |
+
ATOM 583 O VAL A 40 -2.085 -3.859 3.465 1.00 0.00 O
|
| 584 |
+
ATOM 584 H VAL A 40 -1.293 -6.523 3.583 1.00 0.00 H
|
| 585 |
+
ATOM 585 HA VAL A 40 0.718 -5.061 2.480 1.00 0.00 H
|
| 586 |
+
ATOM 586 HB VAL A 40 -1.791 -5.194 1.313 1.00 0.00 H
|
| 587 |
+
ATOM 587 HG11 VAL A 40 -0.611 -4.456 -0.661 1.00 0.00 H
|
| 588 |
+
ATOM 588 HG12 VAL A 40 -0.392 -3.434 0.529 1.00 0.00 H
|
| 589 |
+
ATOM 589 HG13 VAL A 40 0.737 -4.485 0.169 1.00 0.00 H
|
| 590 |
+
ATOM 590 HG21 VAL A 40 -0.998 -6.747 -0.302 1.00 0.00 H
|
| 591 |
+
ATOM 591 HG22 VAL A 40 0.357 -6.868 0.508 1.00 0.00 H
|
| 592 |
+
ATOM 592 HG23 VAL A 40 -0.996 -7.389 1.145 1.00 0.00 H
|
| 593 |
+
ATOM 593 C GLU A 41 -0.184 -0.787 3.242 1.00 0.00 C
|
| 594 |
+
ATOM 594 CA GLU A 41 -0.297 -1.817 4.368 1.00 0.00 C
|
| 595 |
+
ATOM 595 CB GLU A 41 0.694 -1.501 5.504 1.00 0.00 C
|
| 596 |
+
ATOM 596 CD GLU A 41 -0.888 0.085 6.750 1.00 0.00 C
|
| 597 |
+
ATOM 597 CG GLU A 41 0.508 -0.121 6.161 1.00 0.00 C
|
| 598 |
+
ATOM 598 N GLU A 41 0.021 -3.128 3.793 1.00 0.00 N
|
| 599 |
+
ATOM 599 O GLU A 41 0.833 -0.686 2.557 1.00 0.00 O
|
| 600 |
+
ATOM 600 OE1 GLU A 41 -1.132 -0.448 7.857 1.00 0.00 O
|
| 601 |
+
ATOM 601 OE2 GLU A 41 -1.688 0.750 6.063 1.00 0.00 O
|
| 602 |
+
ATOM 602 H GLU A 41 0.861 -3.311 3.816 1.00 0.00 H
|
| 603 |
+
ATOM 603 HA GLU A 41 -1.192 -1.802 4.742 1.00 0.00 H
|
| 604 |
+
ATOM 604 HB2 GLU A 41 0.611 -2.184 6.188 1.00 0.00 H
|
| 605 |
+
ATOM 605 HB3 GLU A 41 1.597 -1.559 5.154 1.00 0.00 H
|
| 606 |
+
ATOM 606 HG2 GLU A 41 1.168 -0.013 6.864 1.00 0.00 H
|
| 607 |
+
ATOM 607 HG3 GLU A 41 0.679 0.570 5.502 1.00 0.00 H
|
| 608 |
+
ATOM 608 C LEU A 42 -1.184 2.378 2.519 1.00 0.00 C
|
| 609 |
+
ATOM 609 CA LEU A 42 -1.274 0.948 1.963 1.00 0.00 C
|
| 610 |
+
ATOM 610 CB LEU A 42 -2.332 0.710 0.860 1.00 0.00 C
|
| 611 |
+
ATOM 611 CD1 LEU A 42 -3.211 -0.814 -0.964 1.00 0.00 C
|
| 612 |
+
ATOM 612 CD2 LEU A 42 -0.818 -0.849 -0.465 1.00 0.00 C
|
| 613 |
+
ATOM 613 CG LEU A 42 -2.187 -0.660 0.168 1.00 0.00 C
|
| 614 |
+
ATOM 614 N LEU A 42 -1.287 -0.084 3.007 1.00 0.00 N
|
| 615 |
+
ATOM 615 O LEU A 42 -2.097 3.191 2.423 1.00 0.00 O
|
| 616 |
+
ATOM 616 H LEU A 42 -2.033 -0.180 3.423 1.00 0.00 H
|
| 617 |
+
ATOM 617 HA LEU A 42 -0.435 0.851 1.487 1.00 0.00 H
|
| 618 |
+
ATOM 618 HB2 LEU A 42 -3.218 0.777 1.249 1.00 0.00 H
|
| 619 |
+
ATOM 619 HB3 LEU A 42 -2.261 1.412 0.194 1.00 0.00 H
|
| 620 |
+
ATOM 620 HG LEU A 42 -2.325 -1.318 0.867 1.00 0.00 H
|
| 621 |
+
ATOM 621 HD11 LEU A 42 -3.101 -1.681 -1.384 1.00 0.00 H
|
| 622 |
+
ATOM 622 HD12 LEU A 42 -4.108 -0.742 -0.601 1.00 0.00 H
|
| 623 |
+
ATOM 623 HD13 LEU A 42 -3.072 -0.116 -1.623 1.00 0.00 H
|
| 624 |
+
ATOM 624 HD21 LEU A 42 -0.774 -1.722 -0.886 1.00 0.00 H
|
| 625 |
+
ATOM 625 HD22 LEU A 42 -0.672 -0.160 -1.132 1.00 0.00 H
|
| 626 |
+
ATOM 626 HD23 LEU A 42 -0.133 -0.786 0.219 1.00 0.00 H
|
| 627 |
+
ATOM 627 C GLY A 43 1.076 5.000 2.462 1.00 0.00 C
|
| 628 |
+
ATOM 628 CA GLY A 43 0.526 3.948 3.439 1.00 0.00 C
|
| 629 |
+
ATOM 629 N GLY A 43 0.082 2.706 2.785 1.00 0.00 N
|
| 630 |
+
ATOM 630 O GLY A 43 1.960 4.739 1.654 1.00 0.00 O
|
| 631 |
+
ATOM 631 H GLY A 43 0.738 2.189 2.581 1.00 0.00 H
|
| 632 |
+
ATOM 632 HA2 GLY A 43 -0.219 4.331 3.928 1.00 0.00 H
|
| 633 |
+
ATOM 633 HA3 GLY A 43 1.212 3.733 4.090 1.00 0.00 H
|
| 634 |
+
ATOM 634 C CYS A 44 2.159 7.893 2.266 1.00 0.00 C
|
| 635 |
+
ATOM 635 CA CYS A 44 0.861 7.329 1.677 1.00 0.00 C
|
| 636 |
+
ATOM 636 CB CYS A 44 -0.239 8.386 1.564 1.00 0.00 C
|
| 637 |
+
ATOM 637 N CYS A 44 0.420 6.157 2.482 1.00 0.00 N
|
| 638 |
+
ATOM 638 O CYS A 44 2.194 8.538 3.319 1.00 0.00 O
|
| 639 |
+
ATOM 639 SG CYS A 44 -1.724 7.840 0.661 1.00 0.00 S
|
| 640 |
+
ATOM 640 H CYS A 44 -0.286 6.298 2.952 1.00 0.00 H
|
| 641 |
+
ATOM 641 HA CYS A 44 1.041 7.039 0.769 1.00 0.00 H
|
| 642 |
+
ATOM 642 HB2 CYS A 44 -0.500 8.661 2.457 1.00 0.00 H
|
| 643 |
+
ATOM 643 HB3 CYS A 44 0.125 9.169 1.121 1.00 0.00 H
|
| 644 |
+
ATOM 644 C ALA A 45 5.454 8.900 1.418 1.00 0.00 C
|
| 645 |
+
ATOM 645 CA ALA A 45 4.612 7.719 1.934 1.00 0.00 C
|
| 646 |
+
ATOM 646 CB ALA A 45 5.174 6.385 1.459 1.00 0.00 C
|
| 647 |
+
ATOM 647 N ALA A 45 3.209 7.729 1.475 1.00 0.00 N
|
| 648 |
+
ATOM 648 O ALA A 45 5.046 9.611 0.511 1.00 0.00 O
|
| 649 |
+
ATOM 649 H ALA A 45 3.133 7.616 0.626 1.00 0.00 H
|
| 650 |
+
ATOM 650 HA ALA A 45 4.647 7.821 2.898 1.00 0.00 H
|
| 651 |
+
ATOM 651 HB1 ALA A 45 6.103 6.310 1.729 1.00 0.00 H
|
| 652 |
+
ATOM 652 HB2 ALA A 45 4.664 5.660 1.853 1.00 0.00 H
|
| 653 |
+
ATOM 653 HB3 ALA A 45 5.114 6.334 0.492 1.00 0.00 H
|
| 654 |
+
ATOM 654 C ALA A 46 8.651 9.804 0.915 1.00 0.00 C
|
| 655 |
+
ATOM 655 CA ALA A 46 7.475 10.286 1.806 1.00 0.00 C
|
| 656 |
+
ATOM 656 CB ALA A 46 8.009 10.980 3.062 1.00 0.00 C
|
| 657 |
+
ATOM 657 N ALA A 46 6.482 9.253 2.194 1.00 0.00 N
|
| 658 |
+
ATOM 658 O ALA A 46 9.014 10.471 -0.048 1.00 0.00 O
|
| 659 |
+
ATOM 659 H ALA A 46 6.631 8.903 2.965 1.00 0.00 H
|
| 660 |
+
ATOM 660 HA ALA A 46 6.987 10.903 1.239 1.00 0.00 H
|
| 661 |
+
ATOM 661 HB1 ALA A 46 8.658 11.655 2.808 1.00 0.00 H
|
| 662 |
+
ATOM 662 HB2 ALA A 46 7.275 11.400 3.537 1.00 0.00 H
|
| 663 |
+
ATOM 663 HB3 ALA A 46 8.433 10.325 3.638 1.00 0.00 H
|
| 664 |
+
ATOM 664 C THR A 47 10.488 6.614 0.976 1.00 0.00 C
|
| 665 |
+
ATOM 665 CA THR A 47 10.426 8.098 0.599 1.00 0.00 C
|
| 666 |
+
ATOM 666 CB THR A 47 11.797 8.711 0.922 1.00 0.00 C
|
| 667 |
+
ATOM 667 CG2 THR A 47 12.772 8.523 -0.257 1.00 0.00 C
|
| 668 |
+
ATOM 668 N THR A 47 9.300 8.713 1.333 1.00 0.00 N
|
| 669 |
+
ATOM 669 O THR A 47 10.070 6.220 2.066 1.00 0.00 O
|
| 670 |
+
ATOM 670 OG1 THR A 47 11.686 10.113 1.185 1.00 0.00 O
|
| 671 |
+
ATOM 671 H THR A 47 9.099 8.300 2.060 1.00 0.00 H
|
| 672 |
+
ATOM 672 HA THR A 47 10.257 8.250 -0.344 1.00 0.00 H
|
| 673 |
+
ATOM 673 HB THR A 47 12.133 8.254 1.709 1.00 0.00 H
|
| 674 |
+
ATOM 674 HG1 THR A 47 12.453 10.452 1.225 1.00 0.00 H
|
| 675 |
+
ATOM 675 HG21 THR A 47 13.630 8.916 -0.033 1.00 0.00 H
|
| 676 |
+
ATOM 676 HG22 THR A 47 12.887 7.576 -0.434 1.00 0.00 H
|
| 677 |
+
ATOM 677 HG23 THR A 47 12.413 8.958 -1.046 1.00 0.00 H
|
| 678 |
+
ATOM 678 C CYS A 48 12.852 4.313 0.135 1.00 0.00 C
|
| 679 |
+
ATOM 679 CA CYS A 48 11.309 4.402 0.222 1.00 0.00 C
|
| 680 |
+
ATOM 680 CB CYS A 48 10.628 3.481 -0.794 1.00 0.00 C
|
| 681 |
+
ATOM 681 N CYS A 48 10.919 5.814 0.001 1.00 0.00 N
|
| 682 |
+
ATOM 682 O CYS A 48 13.403 4.483 -0.947 1.00 0.00 O
|
| 683 |
+
ATOM 683 SG CYS A 48 10.871 3.969 -2.538 1.00 0.00 S
|
| 684 |
+
ATOM 684 H CYS A 48 10.997 6.069 -0.816 1.00 0.00 H
|
| 685 |
+
ATOM 685 HA CYS A 48 11.018 4.105 1.098 1.00 0.00 H
|
| 686 |
+
ATOM 686 HB2 CYS A 48 10.964 2.579 -0.672 1.00 0.00 H
|
| 687 |
+
ATOM 687 HB3 CYS A 48 9.677 3.457 -0.606 1.00 0.00 H
|
| 688 |
+
ATOM 688 C PRO A 49 15.495 2.805 1.025 1.00 0.00 C
|
| 689 |
+
ATOM 689 CA PRO A 49 15.002 4.225 1.335 1.00 0.00 C
|
| 690 |
+
ATOM 690 CB PRO A 49 15.369 4.664 2.752 1.00 0.00 C
|
| 691 |
+
ATOM 691 CD PRO A 49 12.978 4.503 2.645 1.00 0.00 C
|
| 692 |
+
ATOM 692 CG PRO A 49 14.165 4.261 3.584 1.00 0.00 C
|
| 693 |
+
ATOM 693 N PRO A 49 13.535 4.317 1.293 1.00 0.00 N
|
| 694 |
+
ATOM 694 O PRO A 49 14.782 1.823 1.197 1.00 0.00 O
|
| 695 |
+
ATOM 695 HA PRO A 49 15.424 4.781 0.661 1.00 0.00 H
|
| 696 |
+
ATOM 696 HB2 PRO A 49 16.177 4.226 3.061 1.00 0.00 H
|
| 697 |
+
ATOM 697 HB3 PRO A 49 15.529 5.620 2.798 1.00 0.00 H
|
| 698 |
+
ATOM 698 HG2 PRO A 49 14.217 3.333 3.860 1.00 0.00 H
|
| 699 |
+
ATOM 699 HG3 PRO A 49 14.095 4.794 4.391 1.00 0.00 H
|
| 700 |
+
ATOM 700 HD2 PRO A 49 12.257 3.878 2.819 1.00 0.00 H
|
| 701 |
+
ATOM 701 HD3 PRO A 49 12.614 5.395 2.758 1.00 0.00 H
|
| 702 |
+
ATOM 702 C SER A 50 17.633 0.664 1.722 1.00 0.00 C
|
| 703 |
+
ATOM 703 CA SER A 50 17.468 1.455 0.418 1.00 0.00 C
|
| 704 |
+
ATOM 704 CB SER A 50 18.835 1.732 -0.195 1.00 0.00 C
|
| 705 |
+
ATOM 705 N SER A 50 16.752 2.737 0.597 1.00 0.00 N
|
| 706 |
+
ATOM 706 O SER A 50 17.584 -0.568 1.763 1.00 0.00 O
|
| 707 |
+
ATOM 707 OG SER A 50 19.463 2.758 0.580 1.00 0.00 O
|
| 708 |
+
ATOM 708 H SER A 50 17.223 3.429 0.399 1.00 0.00 H
|
| 709 |
+
ATOM 709 HA SER A 50 16.929 0.904 -0.171 1.00 0.00 H
|
| 710 |
+
ATOM 710 HB2 SER A 50 19.376 0.927 -0.196 1.00 0.00 H
|
| 711 |
+
ATOM 711 HB3 SER A 50 18.743 2.013 -1.119 1.00 0.00 H
|
| 712 |
+
ATOM 712 HG SER A 50 20.221 2.927 0.260 1.00 0.00 H
|
| 713 |
+
ATOM 713 C LYS A 51 16.664 1.147 4.882 1.00 0.00 C
|
| 714 |
+
ATOM 714 CA LYS A 51 18.012 0.979 4.162 1.00 0.00 C
|
| 715 |
+
ATOM 715 CB LYS A 51 19.115 1.781 4.859 1.00 0.00 C
|
| 716 |
+
ATOM 716 CD LYS A 51 21.270 2.990 4.407 1.00 0.00 C
|
| 717 |
+
ATOM 717 CE LYS A 51 22.249 3.263 3.264 1.00 0.00 C
|
| 718 |
+
ATOM 718 CG LYS A 51 20.422 1.767 4.061 1.00 0.00 C
|
| 719 |
+
ATOM 719 N LYS A 51 17.861 1.449 2.766 1.00 0.00 N
|
| 720 |
+
ATOM 720 NZ LYS A 51 23.089 4.417 3.622 1.00 0.00 N
|
| 721 |
+
ATOM 721 O LYS A 51 16.357 2.171 5.491 1.00 0.00 O
|
| 722 |
+
ATOM 722 H LYS A 51 17.937 2.302 2.691 1.00 0.00 H
|
| 723 |
+
ATOM 723 HA LYS A 51 18.267 0.043 4.181 1.00 0.00 H
|
| 724 |
+
ATOM 724 HB2 LYS A 51 18.821 2.697 4.981 1.00 0.00 H
|
| 725 |
+
ATOM 725 HB3 LYS A 51 19.272 1.414 5.743 1.00 0.00 H
|
| 726 |
+
ATOM 726 HG2 LYS A 51 20.918 0.957 4.256 1.00 0.00 H
|
| 727 |
+
ATOM 727 HG3 LYS A 51 20.228 1.759 3.111 1.00 0.00 H
|
| 728 |
+
ATOM 728 HD2 LYS A 51 20.700 3.762 4.551 1.00 0.00 H
|
| 729 |
+
ATOM 729 HD3 LYS A 51 21.755 2.838 5.233 1.00 0.00 H
|
| 730 |
+
ATOM 730 HE2 LYS A 51 22.802 2.483 3.102 1.00 0.00 H
|
| 731 |
+
ATOM 731 HE3 LYS A 51 21.765 3.442 2.443 1.00 0.00 H
|
| 732 |
+
ATOM 732 HZ1 LYS A 51 23.447 4.764 2.885 1.00 0.00 H
|
| 733 |
+
ATOM 733 HZ2 LYS A 51 22.591 5.033 4.027 1.00 0.00 H
|
| 734 |
+
ATOM 734 HZ3 LYS A 51 23.738 4.153 4.171 1.00 0.00 H
|
| 735 |
+
ATOM 735 C LYS A 52 14.212 -1.196 5.993 1.00 0.00 C
|
| 736 |
+
ATOM 736 CA LYS A 52 14.446 0.077 5.157 1.00 0.00 C
|
| 737 |
+
ATOM 737 CB LYS A 52 13.468 0.121 3.960 1.00 0.00 C
|
| 738 |
+
ATOM 738 CD LYS A 52 12.419 -1.218 2.045 1.00 0.00 C
|
| 739 |
+
ATOM 739 CE LYS A 52 12.092 -0.110 1.034 1.00 0.00 C
|
| 740 |
+
ATOM 740 CG LYS A 52 13.664 -0.987 2.911 1.00 0.00 C
|
| 741 |
+
ATOM 741 N LYS A 52 15.835 0.131 4.664 1.00 0.00 N
|
| 742 |
+
ATOM 742 NZ LYS A 52 12.911 -0.233 -0.183 1.00 0.00 N
|
| 743 |
+
ATOM 743 O LYS A 52 15.028 -2.125 5.912 1.00 0.00 O
|
| 744 |
+
ATOM 744 H LYS A 52 16.063 -0.566 4.215 1.00 0.00 H
|
| 745 |
+
ATOM 745 HA LYS A 52 14.287 0.845 5.728 1.00 0.00 H
|
| 746 |
+
ATOM 746 HB2 LYS A 52 12.561 0.068 4.300 1.00 0.00 H
|
| 747 |
+
ATOM 747 HB3 LYS A 52 13.556 0.981 3.521 1.00 0.00 H
|
| 748 |
+
ATOM 748 HG2 LYS A 52 14.412 -0.755 2.338 1.00 0.00 H
|
| 749 |
+
ATOM 749 HG3 LYS A 52 13.897 -1.814 3.361 1.00 0.00 H
|
| 750 |
+
ATOM 750 HD2 LYS A 52 12.533 -2.051 1.561 1.00 0.00 H
|
| 751 |
+
ATOM 751 HD3 LYS A 52 11.655 -1.333 2.631 1.00 0.00 H
|
| 752 |
+
ATOM 752 HE2 LYS A 52 11.152 -0.152 0.799 1.00 0.00 H
|
| 753 |
+
ATOM 753 HE3 LYS A 52 12.244 0.757 1.442 1.00 0.00 H
|
| 754 |
+
ATOM 754 HZ1 LYS A 52 13.419 0.492 -0.274 1.00 0.00 H
|
| 755 |
+
ATOM 755 HZ2 LYS A 52 13.431 -0.953 -0.120 1.00 0.00 H
|
| 756 |
+
ATOM 756 HZ3 LYS A 52 12.379 -0.313 -0.892 1.00 0.00 H
|
| 757 |
+
ATOM 757 C PRO A 53 12.193 -3.330 6.033 1.00 0.00 C
|
| 758 |
+
ATOM 758 CA PRO A 53 12.605 -2.545 7.291 1.00 0.00 C
|
| 759 |
+
ATOM 759 CB PRO A 53 11.402 -2.152 8.144 1.00 0.00 C
|
| 760 |
+
ATOM 760 CD PRO A 53 12.585 -0.124 7.579 1.00 0.00 C
|
| 761 |
+
ATOM 761 CG PRO A 53 11.821 -0.799 8.720 1.00 0.00 C
|
| 762 |
+
ATOM 762 N PRO A 53 13.158 -1.257 6.810 1.00 0.00 N
|
| 763 |
+
ATOM 763 O PRO A 53 11.341 -2.862 5.269 1.00 0.00 O
|
| 764 |
+
ATOM 764 HA PRO A 53 13.213 -3.094 7.810 1.00 0.00 H
|
| 765 |
+
ATOM 765 HB2 PRO A 53 10.593 -2.082 7.614 1.00 0.00 H
|
| 766 |
+
ATOM 766 HB3 PRO A 53 11.228 -2.802 8.843 1.00 0.00 H
|
| 767 |
+
ATOM 767 HG2 PRO A 53 11.051 -0.275 8.989 1.00 0.00 H
|
| 768 |
+
ATOM 768 HG3 PRO A 53 12.380 -0.906 9.506 1.00 0.00 H
|
| 769 |
+
ATOM 769 HD2 PRO A 53 11.997 0.417 7.029 1.00 0.00 H
|
| 770 |
+
ATOM 770 HD3 PRO A 53 13.279 0.464 7.915 1.00 0.00 H
|
| 771 |
+
ATOM 771 C TYR A 54 11.630 -5.739 4.032 1.00 0.00 C
|
| 772 |
+
ATOM 772 CA TYR A 54 12.944 -5.050 4.415 1.00 0.00 C
|
| 773 |
+
ATOM 773 CB TYR A 54 14.145 -5.987 4.226 1.00 0.00 C
|
| 774 |
+
ATOM 774 CD1 TYR A 54 15.644 -4.590 2.729 1.00 0.00 C
|
| 775 |
+
ATOM 775 CD2 TYR A 54 16.269 -4.939 5.095 1.00 0.00 C
|
| 776 |
+
ATOM 776 CE1 TYR A 54 16.687 -3.659 2.590 1.00 0.00 C
|
| 777 |
+
ATOM 777 CE2 TYR A 54 17.317 -4.011 4.947 1.00 0.00 C
|
| 778 |
+
ATOM 778 CG TYR A 54 15.430 -5.193 3.994 1.00 0.00 C
|
| 779 |
+
ATOM 779 CZ TYR A 54 17.493 -3.375 3.710 1.00 0.00 C
|
| 780 |
+
ATOM 780 N TYR A 54 12.959 -4.378 5.742 1.00 0.00 N
|
| 781 |
+
ATOM 781 O TYR A 54 11.352 -6.880 4.387 1.00 0.00 O
|
| 782 |
+
ATOM 782 OH TYR A 54 18.425 -2.394 3.640 1.00 0.00 O
|
| 783 |
+
ATOM 783 H TYR A 54 13.508 -4.730 6.302 1.00 0.00 H
|
| 784 |
+
ATOM 784 HA TYR A 54 13.023 -4.314 3.787 1.00 0.00 H
|
| 785 |
+
ATOM 785 HB2 TYR A 54 14.246 -6.550 5.009 1.00 0.00 H
|
| 786 |
+
ATOM 786 HB3 TYR A 54 13.984 -6.576 3.472 1.00 0.00 H
|
| 787 |
+
ATOM 787 HD1 TYR A 54 15.104 -4.807 2.004 1.00 0.00 H
|
| 788 |
+
ATOM 788 HD2 TYR A 54 16.134 -5.376 5.905 1.00 0.00 H
|
| 789 |
+
ATOM 789 HE1 TYR A 54 16.842 -3.239 1.775 1.00 0.00 H
|
| 790 |
+
ATOM 790 HE2 TYR A 54 17.884 -3.823 5.659 1.00 0.00 H
|
| 791 |
+
ATOM 791 HH TYR A 54 18.216 -1.852 3.033 1.00 0.00 H
|
| 792 |
+
ATOM 792 C GLU A 55 9.478 -4.894 1.359 1.00 0.00 C
|
| 793 |
+
ATOM 793 CA GLU A 55 9.506 -5.294 2.846 1.00 0.00 C
|
| 794 |
+
ATOM 794 CB GLU A 55 8.381 -4.567 3.596 1.00 0.00 C
|
| 795 |
+
ATOM 795 CD GLU A 55 7.342 -4.124 5.921 1.00 0.00 C
|
| 796 |
+
ATOM 796 CG GLU A 55 8.386 -4.889 5.089 1.00 0.00 C
|
| 797 |
+
ATOM 797 N GLU A 55 10.805 -4.910 3.410 1.00 0.00 N
|
| 798 |
+
ATOM 798 O GLU A 55 10.139 -3.952 0.932 1.00 0.00 O
|
| 799 |
+
ATOM 799 OE1 GLU A 55 6.893 -3.040 5.470 1.00 0.00 O
|
| 800 |
+
ATOM 800 OE2 GLU A 55 7.051 -4.614 7.024 1.00 0.00 O
|
| 801 |
+
ATOM 801 H GLU A 55 10.987 -4.077 3.297 1.00 0.00 H
|
| 802 |
+
ATOM 802 HA GLU A 55 9.377 -6.251 2.935 1.00 0.00 H
|
| 803 |
+
ATOM 803 HB2 GLU A 55 8.477 -3.610 3.472 1.00 0.00 H
|
| 804 |
+
ATOM 804 HB3 GLU A 55 7.525 -4.818 3.215 1.00 0.00 H
|
| 805 |
+
ATOM 805 HG2 GLU A 55 8.236 -5.841 5.202 1.00 0.00 H
|
| 806 |
+
ATOM 806 HG3 GLU A 55 9.268 -4.697 5.445 1.00 0.00 H
|
| 807 |
+
ATOM 807 C GLU A 56 7.502 -4.198 -1.010 1.00 0.00 C
|
| 808 |
+
ATOM 808 CA GLU A 56 8.446 -5.385 -0.826 1.00 0.00 C
|
| 809 |
+
ATOM 809 CB GLU A 56 7.903 -6.671 -1.463 1.00 0.00 C
|
| 810 |
+
ATOM 810 CD GLU A 56 8.490 -9.102 -1.903 1.00 0.00 C
|
| 811 |
+
ATOM 811 CG GLU A 56 9.020 -7.719 -1.497 1.00 0.00 C
|
| 812 |
+
ATOM 812 N GLU A 56 8.646 -5.614 0.617 1.00 0.00 N
|
| 813 |
+
ATOM 813 O GLU A 56 6.358 -4.223 -0.564 1.00 0.00 O
|
| 814 |
+
ATOM 814 OE1 GLU A 56 8.316 -9.303 -3.122 1.00 0.00 O
|
| 815 |
+
ATOM 815 OE2 GLU A 56 8.312 -9.915 -0.973 1.00 0.00 O
|
| 816 |
+
ATOM 816 H GLU A 56 8.172 -6.259 0.933 1.00 0.00 H
|
| 817 |
+
ATOM 817 HA GLU A 56 9.282 -5.169 -1.269 1.00 0.00 H
|
| 818 |
+
ATOM 818 HB2 GLU A 56 7.147 -7.003 -0.955 1.00 0.00 H
|
| 819 |
+
ATOM 819 HB3 GLU A 56 7.584 -6.491 -2.361 1.00 0.00 H
|
| 820 |
+
ATOM 820 HG2 GLU A 56 9.707 -7.439 -2.122 1.00 0.00 H
|
| 821 |
+
ATOM 821 HG3 GLU A 56 9.437 -7.776 -0.623 1.00 0.00 H
|
| 822 |
+
ATOM 822 C VAL A 57 7.601 -1.241 -2.812 1.00 0.00 C
|
| 823 |
+
ATOM 823 CA VAL A 57 7.560 -1.758 -1.359 1.00 0.00 C
|
| 824 |
+
ATOM 824 CB VAL A 57 8.194 -0.785 -0.350 1.00 0.00 C
|
| 825 |
+
ATOM 825 CG1 VAL A 57 7.715 0.667 -0.500 1.00 0.00 C
|
| 826 |
+
ATOM 826 CG2 VAL A 57 7.900 -1.227 1.085 1.00 0.00 C
|
| 827 |
+
ATOM 827 N VAL A 57 8.187 -3.085 -1.234 1.00 0.00 N
|
| 828 |
+
ATOM 828 O VAL A 57 8.662 -0.957 -3.372 1.00 0.00 O
|
| 829 |
+
ATOM 829 H VAL A 57 9.043 -3.070 -1.320 1.00 0.00 H
|
| 830 |
+
ATOM 830 HA VAL A 57 6.618 -1.831 -1.140 1.00 0.00 H
|
| 831 |
+
ATOM 831 HB VAL A 57 9.145 -0.810 -0.541 1.00 0.00 H
|
| 832 |
+
ATOM 832 HG11 VAL A 57 8.153 1.223 0.164 1.00 0.00 H
|
| 833 |
+
ATOM 833 HG12 VAL A 57 7.935 0.991 -1.388 1.00 0.00 H
|
| 834 |
+
ATOM 834 HG13 VAL A 57 6.754 0.706 -0.371 1.00 0.00 H
|
| 835 |
+
ATOM 835 HG21 VAL A 57 8.307 -0.603 1.706 1.00 0.00 H
|
| 836 |
+
ATOM 836 HG22 VAL A 57 6.941 -1.246 1.228 1.00 0.00 H
|
| 837 |
+
ATOM 837 HG23 VAL A 57 8.266 -2.113 1.232 1.00 0.00 H
|
| 838 |
+
ATOM 838 C THR A 58 5.761 0.920 -4.383 1.00 0.00 C
|
| 839 |
+
ATOM 839 CA THR A 58 6.188 -0.516 -4.684 1.00 0.00 C
|
| 840 |
+
ATOM 840 CB THR A 58 5.142 -1.201 -5.552 1.00 0.00 C
|
| 841 |
+
ATOM 841 CG2 THR A 58 5.326 -0.860 -7.034 1.00 0.00 C
|
| 842 |
+
ATOM 842 N THR A 58 6.411 -1.189 -3.399 1.00 0.00 N
|
| 843 |
+
ATOM 843 O THR A 58 4.574 1.301 -4.371 1.00 0.00 O
|
| 844 |
+
ATOM 844 OG1 THR A 58 5.266 -2.611 -5.373 1.00 0.00 O
|
| 845 |
+
ATOM 845 H THR A 58 5.703 -1.544 -3.065 1.00 0.00 H
|
| 846 |
+
ATOM 846 HA THR A 58 7.013 -0.548 -5.193 1.00 0.00 H
|
| 847 |
+
ATOM 847 HB THR A 58 4.263 -0.891 -5.285 1.00 0.00 H
|
| 848 |
+
ATOM 848 HG1 THR A 58 5.452 -2.972 -6.108 1.00 0.00 H
|
| 849 |
+
ATOM 849 HG21 THR A 58 4.645 -1.311 -7.557 1.00 0.00 H
|
| 850 |
+
ATOM 850 HG22 THR A 58 5.246 0.099 -7.158 1.00 0.00 H
|
| 851 |
+
ATOM 851 HG23 THR A 58 6.204 -1.151 -7.327 1.00 0.00 H
|
| 852 |
+
ATOM 852 C CYS A 59 6.837 3.947 -5.253 1.00 0.00 C
|
| 853 |
+
ATOM 853 CA CYS A 59 6.829 3.112 -3.967 1.00 0.00 C
|
| 854 |
+
ATOM 854 CB CYS A 59 8.009 3.447 -3.054 1.00 0.00 C
|
| 855 |
+
ATOM 855 N CYS A 59 6.834 1.694 -4.308 1.00 0.00 N
|
| 856 |
+
ATOM 856 O CYS A 59 7.847 4.176 -5.910 1.00 0.00 O
|
| 857 |
+
ATOM 857 SG CYS A 59 9.607 2.714 -3.523 1.00 0.00 S
|
| 858 |
+
ATOM 858 H CYS A 59 7.625 1.393 -4.462 1.00 0.00 H
|
| 859 |
+
ATOM 859 HA CYS A 59 6.021 3.328 -3.475 1.00 0.00 H
|
| 860 |
+
ATOM 860 HB2 CYS A 59 8.111 4.411 -3.026 1.00 0.00 H
|
| 861 |
+
ATOM 861 HB3 CYS A 59 7.792 3.158 -2.154 1.00 0.00 H
|
| 862 |
+
ATOM 862 C CYS A 60 4.819 6.281 -6.659 1.00 0.00 C
|
| 863 |
+
ATOM 863 CA CYS A 60 5.210 4.819 -6.920 1.00 0.00 C
|
| 864 |
+
ATOM 864 CB CYS A 60 4.071 4.009 -7.526 1.00 0.00 C
|
| 865 |
+
ATOM 865 N CYS A 60 5.600 4.178 -5.651 1.00 0.00 N
|
| 866 |
+
ATOM 866 O CYS A 60 4.691 6.708 -5.516 1.00 0.00 O
|
| 867 |
+
ATOM 867 SG CYS A 60 3.834 4.397 -9.293 1.00 0.00 S
|
| 868 |
+
ATOM 868 H CYS A 60 4.921 3.958 -5.172 1.00 0.00 H
|
| 869 |
+
ATOM 869 HA CYS A 60 5.946 4.833 -7.552 1.00 0.00 H
|
| 870 |
+
ATOM 870 HB2 CYS A 60 4.257 3.062 -7.424 1.00 0.00 H
|
| 871 |
+
ATOM 871 HB3 CYS A 60 3.251 4.191 -7.041 1.00 0.00 H
|
| 872 |
+
ATOM 872 C SER A 61 2.783 8.648 -7.431 1.00 0.00 C
|
| 873 |
+
ATOM 873 CA SER A 61 4.290 8.472 -7.642 1.00 0.00 C
|
| 874 |
+
ATOM 874 CB SER A 61 4.832 9.235 -8.851 1.00 0.00 C
|
| 875 |
+
ATOM 875 N SER A 61 4.681 7.051 -7.732 1.00 0.00 N
|
| 876 |
+
ATOM 876 O SER A 61 2.343 8.823 -6.301 1.00 0.00 O
|
| 877 |
+
ATOM 877 OG SER A 61 4.458 8.548 -10.046 1.00 0.00 O
|
| 878 |
+
ATOM 878 H SER A 61 4.809 6.773 -8.536 1.00 0.00 H
|
| 879 |
+
ATOM 879 HA SER A 61 4.694 8.859 -6.850 1.00 0.00 H
|
| 880 |
+
ATOM 880 HB2 SER A 61 4.480 10.139 -8.861 1.00 0.00 H
|
| 881 |
+
ATOM 881 HB3 SER A 61 5.798 9.307 -8.795 1.00 0.00 H
|
| 882 |
+
ATOM 882 HG SER A 61 4.753 8.965 -10.713 1.00 0.00 H
|
| 883 |
+
ATOM 883 C THR A 62 -0.061 7.822 -9.773 1.00 0.00 C
|
| 884 |
+
ATOM 884 CA THR A 62 0.543 8.529 -8.536 1.00 0.00 C
|
| 885 |
+
ATOM 885 CB THR A 62 0.086 9.998 -8.378 1.00 0.00 C
|
| 886 |
+
ATOM 886 CG2 THR A 62 0.510 10.912 -9.536 1.00 0.00 C
|
| 887 |
+
ATOM 887 N THR A 62 2.014 8.406 -8.492 1.00 0.00 N
|
| 888 |
+
ATOM 888 O THR A 62 0.650 7.192 -10.555 1.00 0.00 O
|
| 889 |
+
ATOM 889 OG1 THR A 62 -1.323 10.057 -8.159 1.00 0.00 O
|
| 890 |
+
ATOM 890 H THR A 62 2.345 8.153 -9.244 1.00 0.00 H
|
| 891 |
+
ATOM 891 HA THR A 62 0.186 8.057 -7.767 1.00 0.00 H
|
| 892 |
+
ATOM 892 HB THR A 62 0.547 10.345 -7.598 1.00 0.00 H
|
| 893 |
+
ATOM 893 HG1 THR A 62 -1.529 10.814 -7.859 1.00 0.00 H
|
| 894 |
+
ATOM 894 HG21 THR A 62 0.191 11.813 -9.371 1.00 0.00 H
|
| 895 |
+
ATOM 895 HG22 THR A 62 1.478 10.919 -9.605 1.00 0.00 H
|
| 896 |
+
ATOM 896 HG23 THR A 62 0.130 10.582 -10.365 1.00 0.00 H
|
| 897 |
+
ATOM 897 C ASP A 63 -2.305 5.701 -10.870 1.00 0.00 C
|
| 898 |
+
ATOM 898 CA ASP A 63 -2.272 7.239 -10.861 1.00 0.00 C
|
| 899 |
+
ATOM 899 CB ASP A 63 -2.031 7.860 -12.249 1.00 0.00 C
|
| 900 |
+
ATOM 900 CG ASP A 63 -2.453 9.331 -12.228 1.00 0.00 C
|
| 901 |
+
ATOM 901 N ASP A 63 -1.394 7.812 -9.819 1.00 0.00 N
|
| 902 |
+
ATOM 902 O ASP A 63 -1.778 5.012 -11.739 1.00 0.00 O
|
| 903 |
+
ATOM 903 OD1 ASP A 63 -3.675 9.576 -12.355 1.00 0.00 O
|
| 904 |
+
ATOM 904 OD2 ASP A 63 -1.572 10.185 -11.982 1.00 0.00 O
|
| 905 |
+
ATOM 905 H ASP A 63 -1.855 8.171 -9.188 1.00 0.00 H
|
| 906 |
+
ATOM 906 HA ASP A 63 -3.173 7.497 -10.611 1.00 0.00 H
|
| 907 |
+
ATOM 907 HB2 ASP A 63 -1.094 7.785 -12.490 1.00 0.00 H
|
| 908 |
+
ATOM 908 HB3 ASP A 63 -2.536 7.378 -12.922 1.00 0.00 H
|
| 909 |
+
ATOM 909 C LYS A 64 -1.992 3.043 -9.178 1.00 0.00 C
|
| 910 |
+
ATOM 910 CA LYS A 64 -3.285 3.806 -9.525 1.00 0.00 C
|
| 911 |
+
ATOM 911 CB LYS A 64 -4.199 3.073 -10.512 1.00 0.00 C
|
| 912 |
+
ATOM 912 CD LYS A 64 -6.542 2.780 -11.317 1.00 0.00 C
|
| 913 |
+
ATOM 913 CE LYS A 64 -7.979 3.308 -11.302 1.00 0.00 C
|
| 914 |
+
ATOM 914 CG LYS A 64 -5.623 3.607 -10.423 1.00 0.00 C
|
| 915 |
+
ATOM 915 N LYS A 64 -3.052 5.225 -9.880 1.00 0.00 N
|
| 916 |
+
ATOM 916 NZ LYS A 64 -8.808 2.428 -12.134 1.00 0.00 N
|
| 917 |
+
ATOM 917 O LYS A 64 -1.703 2.848 -8.011 1.00 0.00 O
|
| 918 |
+
ATOM 918 H LYS A 64 -3.473 5.756 -9.351 1.00 0.00 H
|
| 919 |
+
ATOM 919 HA LYS A 64 -3.788 3.826 -8.696 1.00 0.00 H
|
| 920 |
+
ATOM 920 HB2 LYS A 64 -3.863 3.184 -11.415 1.00 0.00 H
|
| 921 |
+
ATOM 921 HB3 LYS A 64 -4.192 2.122 -10.321 1.00 0.00 H
|
| 922 |
+
ATOM 922 HG2 LYS A 64 -5.934 3.572 -9.505 1.00 0.00 H
|
| 923 |
+
ATOM 923 HG3 LYS A 64 -5.646 4.538 -10.695 1.00 0.00 H
|
| 924 |
+
ATOM 924 HD2 LYS A 64 -6.203 2.790 -12.226 1.00 0.00 H
|
| 925 |
+
ATOM 925 HD3 LYS A 64 -6.534 1.856 -11.022 1.00 0.00 H
|
| 926 |
+
ATOM 926 HE2 LYS A 64 -8.320 3.332 -10.394 1.00 0.00 H
|
| 927 |
+
ATOM 927 HE3 LYS A 64 -8.008 4.217 -11.640 1.00 0.00 H
|
| 928 |
+
ATOM 928 HZ1 LYS A 64 -9.634 2.400 -11.805 1.00 0.00 H
|
| 929 |
+
ATOM 929 HZ2 LYS A 64 -8.832 2.742 -12.967 1.00 0.00 H
|
| 930 |
+
ATOM 930 HZ3 LYS A 64 -8.462 1.608 -12.136 1.00 0.00 H
|
| 931 |
+
ATOM 931 C CYS A 65 0.341 0.767 -9.377 1.00 0.00 C
|
| 932 |
+
ATOM 932 CA CYS A 65 0.127 2.088 -10.148 1.00 0.00 C
|
| 933 |
+
ATOM 933 CB CYS A 65 1.102 3.184 -9.704 1.00 0.00 C
|
| 934 |
+
ATOM 934 N CYS A 65 -1.224 2.694 -10.205 1.00 0.00 N
|
| 935 |
+
ATOM 935 O CYS A 65 0.639 -0.258 -9.990 1.00 0.00 O
|
| 936 |
+
ATOM 936 SG CYS A 65 2.865 2.723 -9.944 1.00 0.00 S
|
| 937 |
+
ATOM 937 H CYS A 65 -1.488 2.809 -11.015 1.00 0.00 H
|
| 938 |
+
ATOM 938 HA CYS A 65 0.291 1.766 -11.048 1.00 0.00 H
|
| 939 |
+
ATOM 939 HB2 CYS A 65 0.915 3.996 -10.201 1.00 0.00 H
|
| 940 |
+
ATOM 940 HB3 CYS A 65 0.950 3.384 -8.767 1.00 0.00 H
|
| 941 |
+
ATOM 941 C ASN A 66 -0.365 -0.914 -6.222 1.00 0.00 C
|
| 942 |
+
ATOM 942 CA ASN A 66 0.703 -0.189 -7.089 1.00 0.00 C
|
| 943 |
+
ATOM 943 CB ASN A 66 1.692 0.605 -6.220 1.00 0.00 C
|
| 944 |
+
ATOM 944 CG ASN A 66 1.035 1.716 -5.375 1.00 0.00 C
|
| 945 |
+
ATOM 945 N ASN A 66 0.138 0.780 -8.063 1.00 0.00 N
|
| 946 |
+
ATOM 946 ND2 ASN A 66 1.640 2.037 -4.258 1.00 0.00 N
|
| 947 |
+
ATOM 947 O ASN A 66 -0.686 -0.464 -5.119 1.00 0.00 O
|
| 948 |
+
ATOM 948 OD1 ASN A 66 0.047 2.358 -5.709 1.00 0.00 O
|
| 949 |
+
ATOM 949 H ASN A 66 -0.354 1.376 -7.686 1.00 0.00 H
|
| 950 |
+
ATOM 950 HA ASN A 66 1.138 -0.911 -7.569 1.00 0.00 H
|
| 951 |
+
ATOM 951 HB2 ASN A 66 2.153 -0.009 -5.627 1.00 0.00 H
|
| 952 |
+
ATOM 952 HB3 ASN A 66 2.365 1.003 -6.794 1.00 0.00 H
|
| 953 |
+
ATOM 953 HD21 ASN A 66 1.342 2.685 -3.778 1.00 0.00 H
|
| 954 |
+
ATOM 954 HD22 ASN A 66 2.336 1.599 -4.005 1.00 0.00 H
|
| 955 |
+
ATOM 955 C PRO A 67 -1.529 -3.697 -4.902 1.00 0.00 C
|
| 956 |
+
ATOM 956 CA PRO A 67 -2.021 -2.715 -5.976 1.00 0.00 C
|
| 957 |
+
ATOM 957 CB PRO A 67 -2.822 -3.421 -7.084 1.00 0.00 C
|
| 958 |
+
ATOM 958 CD PRO A 67 -0.811 -2.549 -8.081 1.00 0.00 C
|
| 959 |
+
ATOM 959 CG PRO A 67 -1.763 -3.746 -8.135 1.00 0.00 C
|
| 960 |
+
ATOM 960 N PRO A 67 -0.949 -2.017 -6.714 1.00 0.00 N
|
| 961 |
+
ATOM 961 O PRO A 67 -0.458 -4.292 -5.039 1.00 0.00 O
|
| 962 |
+
ATOM 962 HA PRO A 67 -2.547 -2.089 -5.455 1.00 0.00 H
|
| 963 |
+
ATOM 963 HB2 PRO A 67 -3.257 -4.223 -6.755 1.00 0.00 H
|
| 964 |
+
ATOM 964 HB3 PRO A 67 -3.518 -2.848 -7.443 1.00 0.00 H
|
| 965 |
+
ATOM 965 HG2 PRO A 67 -1.303 -4.575 -7.932 1.00 0.00 H
|
| 966 |
+
ATOM 966 HG3 PRO A 67 -2.156 -3.848 -9.016 1.00 0.00 H
|
| 967 |
+
ATOM 967 HD2 PRO A 67 0.103 -2.818 -8.263 1.00 0.00 H
|
| 968 |
+
ATOM 968 HD3 PRO A 67 -1.047 -1.881 -8.744 1.00 0.00 H
|
| 969 |
+
ATOM 969 C HIS A 68 -1.423 -6.128 -3.044 1.00 0.00 C
|
| 970 |
+
ATOM 970 CA HIS A 68 -2.279 -4.846 -2.790 1.00 0.00 C
|
| 971 |
+
ATOM 971 CB HIS A 68 -3.716 -5.105 -2.251 1.00 0.00 C
|
| 972 |
+
ATOM 972 CD2 HIS A 68 -4.098 -6.453 -0.101 1.00 0.00 C
|
| 973 |
+
ATOM 973 CE1 HIS A 68 -3.358 -8.377 -0.746 1.00 0.00 C
|
| 974 |
+
ATOM 974 CG HIS A 68 -3.946 -6.382 -1.424 1.00 0.00 C
|
| 975 |
+
ATOM 975 N HIS A 68 -2.358 -3.825 -3.873 1.00 0.00 N
|
| 976 |
+
ATOM 976 ND1 HIS A 68 -3.590 -7.610 -1.803 1.00 0.00 N
|
| 977 |
+
ATOM 977 NE2 HIS A 68 -3.705 -7.656 0.311 1.00 0.00 N
|
| 978 |
+
ATOM 978 O HIS A 68 -0.377 -6.252 -2.403 1.00 0.00 O
|
| 979 |
+
ATOM 979 H HIS A 68 -3.026 -3.294 -3.768 1.00 0.00 H
|
| 980 |
+
ATOM 980 HA HIS A 68 -1.728 -4.458 -2.092 1.00 0.00 H
|
| 981 |
+
ATOM 981 HB2 HIS A 68 -3.972 -4.345 -1.705 1.00 0.00 H
|
| 982 |
+
ATOM 982 HB3 HIS A 68 -4.321 -5.127 -3.009 1.00 0.00 H
|
| 983 |
+
ATOM 983 HD1 HIS A 68 -3.520 -7.869 -2.620 1.00 0.00 H
|
| 984 |
+
ATOM 984 HD2 HIS A 68 -4.425 -5.774 0.444 1.00 0.00 H
|
| 985 |
+
ATOM 985 HE1 HIS A 68 -3.021 -9.244 -0.746 1.00 0.00 H
|
| 986 |
+
ATOM 986 HE2 HIS A 68 -3.680 -7.922 1.128 1.00 0.00 H
|
| 987 |
+
ATOM 987 C PRO A 69 0.214 -8.489 -4.423 1.00 0.00 C
|
| 988 |
+
ATOM 988 CA PRO A 69 -1.269 -8.407 -4.059 1.00 0.00 C
|
| 989 |
+
ATOM 989 CB PRO A 69 -2.161 -9.072 -5.120 1.00 0.00 C
|
| 990 |
+
ATOM 990 CD PRO A 69 -2.707 -6.767 -5.103 1.00 0.00 C
|
| 991 |
+
ATOM 991 CG PRO A 69 -2.493 -7.933 -6.075 1.00 0.00 C
|
| 992 |
+
ATOM 992 N PRO A 69 -1.796 -7.025 -3.971 1.00 0.00 N
|
| 993 |
+
ATOM 993 O PRO A 69 0.905 -7.497 -4.598 1.00 0.00 O
|
| 994 |
+
ATOM 994 HA PRO A 69 -1.303 -8.850 -3.197 1.00 0.00 H
|
| 995 |
+
ATOM 995 HB2 PRO A 69 -1.698 -9.794 -5.573 1.00 0.00 H
|
| 996 |
+
ATOM 996 HB3 PRO A 69 -2.962 -9.452 -4.726 1.00 0.00 H
|
| 997 |
+
ATOM 997 HG2 PRO A 69 -1.772 -7.759 -6.700 1.00 0.00 H
|
| 998 |
+
ATOM 998 HG3 PRO A 69 -3.286 -8.119 -6.602 1.00 0.00 H
|
| 999 |
+
ATOM 999 HD2 PRO A 69 -2.506 -5.918 -5.527 1.00 0.00 H
|
| 1000 |
+
ATOM 1000 HD3 PRO A 69 -3.630 -6.725 -4.806 1.00 0.00 H
|
| 1001 |
+
ATOM 1001 C LYS A 70 2.163 -9.633 -6.521 1.00 0.00 C
|
| 1002 |
+
ATOM 1002 CA LYS A 70 2.026 -10.008 -5.038 1.00 0.00 C
|
| 1003 |
+
ATOM 1003 CB LYS A 70 2.421 -11.455 -4.766 1.00 0.00 C
|
| 1004 |
+
ATOM 1004 CD LYS A 70 4.564 -10.938 -3.602 1.00 0.00 C
|
| 1005 |
+
ATOM 1005 CE LYS A 70 5.394 -10.957 -2.320 1.00 0.00 C
|
| 1006 |
+
ATOM 1006 CG LYS A 70 3.151 -11.529 -3.439 1.00 0.00 C
|
| 1007 |
+
ATOM 1007 N LYS A 70 0.679 -9.729 -4.536 1.00 0.00 N
|
| 1008 |
+
ATOM 1008 NZ LYS A 70 4.746 -10.146 -1.274 1.00 0.00 N
|
| 1009 |
+
ATOM 1009 O LYS A 70 1.451 -10.181 -7.367 1.00 0.00 O
|
| 1010 |
+
ATOM 1010 H LYS A 70 0.228 -10.430 -4.326 1.00 0.00 H
|
| 1011 |
+
ATOM 1011 HA LYS A 70 2.650 -9.446 -4.553 1.00 0.00 H
|
| 1012 |
+
ATOM 1012 HB2 LYS A 70 1.632 -12.019 -4.746 1.00 0.00 H
|
| 1013 |
+
ATOM 1013 HB3 LYS A 70 2.989 -11.787 -5.479 1.00 0.00 H
|
| 1014 |
+
ATOM 1014 HG2 LYS A 70 2.661 -11.039 -2.760 1.00 0.00 H
|
| 1015 |
+
ATOM 1015 HG3 LYS A 70 3.207 -12.450 -3.140 1.00 0.00 H
|
| 1016 |
+
ATOM 1016 HD2 LYS A 70 5.035 -11.434 -4.289 1.00 0.00 H
|
| 1017 |
+
ATOM 1017 HD3 LYS A 70 4.488 -10.023 -3.914 1.00 0.00 H
|
| 1018 |
+
ATOM 1018 HE2 LYS A 70 5.500 -11.870 -2.010 1.00 0.00 H
|
| 1019 |
+
ATOM 1019 HE3 LYS A 70 6.283 -10.613 -2.499 1.00 0.00 H
|
| 1020 |
+
ATOM 1020 HZ1 LYS A 70 5.360 -9.863 -0.695 1.00 0.00 H
|
| 1021 |
+
ATOM 1021 HZ2 LYS A 70 4.346 -9.444 -1.648 1.00 0.00 H
|
| 1022 |
+
ATOM 1022 HZ3 LYS A 70 4.141 -10.640 -0.847 1.00 0.00 H
|
| 1023 |
+
ATOM 1023 C GLN A 71 4.165 -8.908 -8.785 1.00 0.00 C
|
| 1024 |
+
ATOM 1024 CA GLN A 71 3.160 -7.984 -8.067 1.00 0.00 C
|
| 1025 |
+
ATOM 1025 CB GLN A 71 3.640 -6.526 -7.982 1.00 0.00 C
|
| 1026 |
+
ATOM 1026 CD GLN A 71 2.820 -4.129 -7.941 1.00 0.00 C
|
| 1027 |
+
ATOM 1027 CG GLN A 71 2.467 -5.590 -7.650 1.00 0.00 C
|
| 1028 |
+
ATOM 1028 N GLN A 71 2.823 -8.498 -6.718 1.00 0.00 N
|
| 1029 |
+
ATOM 1029 NE2 GLN A 71 2.619 -3.716 -9.175 1.00 0.00 N
|
| 1030 |
+
ATOM 1030 O GLN A 71 5.345 -8.621 -8.953 1.00 0.00 O
|
| 1031 |
+
ATOM 1031 OE1 GLN A 71 3.242 -3.368 -7.090 1.00 0.00 O
|
| 1032 |
+
ATOM 1032 H GLN A 71 3.095 -7.993 -6.077 1.00 0.00 H
|
| 1033 |
+
ATOM 1033 HA GLN A 71 2.357 -7.987 -8.612 1.00 0.00 H
|
| 1034 |
+
ATOM 1034 HB2 GLN A 71 4.327 -6.445 -7.302 1.00 0.00 H
|
| 1035 |
+
ATOM 1035 HB3 GLN A 71 4.042 -6.263 -8.825 1.00 0.00 H
|
| 1036 |
+
ATOM 1036 HG2 GLN A 71 1.689 -5.846 -8.170 1.00 0.00 H
|
| 1037 |
+
ATOM 1037 HG3 GLN A 71 2.228 -5.687 -6.715 1.00 0.00 H
|
| 1038 |
+
ATOM 1038 HE21 GLN A 71 2.321 -4.263 -9.768 1.00 0.00 H
|
| 1039 |
+
ATOM 1039 HE22 GLN A 71 2.786 -2.900 -9.388 1.00 0.00 H
|
| 1040 |
+
ATOM 1040 C ARG A 72 4.194 -11.240 -11.335 1.00 0.00 C
|
| 1041 |
+
ATOM 1041 CA ARG A 72 4.330 -11.159 -9.808 1.00 0.00 C
|
| 1042 |
+
ATOM 1042 CB ARG A 72 3.916 -12.456 -9.082 1.00 0.00 C
|
| 1043 |
+
ATOM 1043 CD ARG A 72 1.908 -13.637 -8.023 1.00 0.00 C
|
| 1044 |
+
ATOM 1044 CG ARG A 72 2.438 -12.836 -9.217 1.00 0.00 C
|
| 1045 |
+
ATOM 1045 CZ ARG A 72 2.130 -15.905 -7.014 1.00 0.00 C
|
| 1046 |
+
ATOM 1046 N ARG A 72 3.597 -10.017 -9.233 1.00 0.00 N
|
| 1047 |
+
ATOM 1047 NE ARG A 72 2.523 -14.964 -7.870 1.00 0.00 N
|
| 1048 |
+
ATOM 1048 NH1 ARG A 72 0.977 -15.826 -6.344 1.00 0.00 N
|
| 1049 |
+
ATOM 1049 NH2 ARG A 72 2.775 -17.066 -6.957 1.00 0.00 N
|
| 1050 |
+
ATOM 1050 O ARG A 72 3.080 -11.116 -11.867 1.00 0.00 O
|
| 1051 |
+
ATOM 1051 H ARG A 72 2.746 -10.139 -9.214 1.00 0.00 H
|
| 1052 |
+
ATOM 1052 HA ARG A 72 5.279 -11.027 -9.659 1.00 0.00 H
|
| 1053 |
+
ATOM 1053 HB2 ARG A 72 4.455 -13.187 -9.423 1.00 0.00 H
|
| 1054 |
+
ATOM 1054 HB3 ARG A 72 4.127 -12.363 -8.140 1.00 0.00 H
|
| 1055 |
+
ATOM 1055 HG2 ARG A 72 1.910 -12.028 -9.317 1.00 0.00 H
|
| 1056 |
+
ATOM 1056 HG3 ARG A 72 2.317 -13.356 -10.027 1.00 0.00 H
|
| 1057 |
+
ATOM 1057 HD2 ARG A 72 2.057 -13.127 -7.212 1.00 0.00 H
|
| 1058 |
+
ATOM 1058 HD3 ARG A 72 0.949 -13.745 -8.118 1.00 0.00 H
|
| 1059 |
+
ATOM 1059 HE ARG A 72 3.193 -15.148 -8.376 1.00 0.00 H
|
| 1060 |
+
ATOM 1060 HH11 ARG A 72 0.459 -15.149 -6.458 1.00 0.00 H
|
| 1061 |
+
ATOM 1061 HH12 ARG A 72 0.753 -16.452 -5.798 1.00 0.00 H
|
| 1062 |
+
ATOM 1062 HH21 ARG A 72 3.447 -17.210 -7.474 1.00 0.00 H
|
| 1063 |
+
ATOM 1063 HH22 ARG A 72 2.520 -17.673 -6.404 1.00 0.00 H
|
| 1064 |
+
ATOM 1064 C PRO A 73 4.685 -12.807 -13.916 1.00 0.00 C
|
| 1065 |
+
ATOM 1065 CA PRO A 73 5.355 -11.484 -13.516 1.00 0.00 C
|
| 1066 |
+
ATOM 1066 CB PRO A 73 6.835 -11.516 -13.888 1.00 0.00 C
|
| 1067 |
+
ATOM 1067 CD PRO A 73 6.691 -11.127 -11.522 1.00 0.00 C
|
| 1068 |
+
ATOM 1068 CG PRO A 73 7.506 -10.732 -12.754 1.00 0.00 C
|
| 1069 |
+
ATOM 1069 N PRO A 73 5.322 -11.325 -12.050 1.00 0.00 N
|
| 1070 |
+
ATOM 1070 O PRO A 73 4.945 -13.841 -13.316 1.00 0.00 O
|
| 1071 |
+
ATOM 1071 HA PRO A 73 4.883 -10.768 -13.969 1.00 0.00 H
|
| 1072 |
+
ATOM 1072 HB2 PRO A 73 7.170 -12.425 -13.941 1.00 0.00 H
|
| 1073 |
+
ATOM 1073 HB3 PRO A 73 6.995 -11.103 -14.751 1.00 0.00 H
|
| 1074 |
+
ATOM 1074 HG2 PRO A 73 8.441 -10.973 -12.657 1.00 0.00 H
|
| 1075 |
+
ATOM 1075 HG3 PRO A 73 7.474 -9.776 -12.913 1.00 0.00 H
|
| 1076 |
+
ATOM 1076 HD2 PRO A 73 7.035 -11.936 -11.113 1.00 0.00 H
|
| 1077 |
+
ATOM 1077 HD3 PRO A 73 6.714 -10.434 -10.843 1.00 0.00 H
|
| 1078 |
+
ATOM 1078 C GLY A 74 4.026 -14.992 -16.096 1.00 0.00 C
|
| 1079 |
+
ATOM 1079 CA GLY A 74 3.117 -13.893 -15.505 1.00 0.00 C
|
| 1080 |
+
ATOM 1080 N GLY A 74 3.888 -12.740 -14.980 1.00 0.00 N
|
| 1081 |
+
ATOM 1081 O GLY A 74 4.007 -16.115 -15.557 1.00 0.00 O
|
| 1082 |
+
ATOM 1082 H GLY A 74 3.771 -12.017 -15.431 1.00 0.00 H
|
| 1083 |
+
ATOM 1083 HA2 GLY A 74 2.580 -14.271 -14.791 1.00 0.00 H
|
| 1084 |
+
ATOM 1084 HA3 GLY A 74 2.503 -13.583 -16.189 1.00 0.00 H
|
| 1085 |
+
TER 1085 GLY A 74
|
| 1086 |
+
END
|
1dzk/1dzk_ligand.mol2
ADDED
|
@@ -0,0 +1,68 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
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|
|
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|
|
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|
|
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|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:47 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1dzk_ligand
|
| 7 |
+
26 26 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 N1 -0.0300 24.7570 10.5420 N.ar 1 PRZ -0.2838
|
| 14 |
+
2 C2 -0.4030 25.8580 11.2200 C.ar 1 PRZ 0.0890
|
| 15 |
+
3 C3 0.5710 26.7340 11.7610 C.ar 1 PRZ 0.1984
|
| 16 |
+
4 N4 1.9330 26.4290 11.6440 N.ar 1 PRZ -0.2574
|
| 17 |
+
5 C5 2.2990 25.1950 10.9970 C.ar 1 PRZ 0.0210
|
| 18 |
+
6 C6 1.2920 24.3860 10.3500 C.ar 1 PRZ 0.0196
|
| 19 |
+
7 C21 -1.9300 26.1020 11.5660 C.3 1 PRZ 0.0043
|
| 20 |
+
8 C22 -2.1570 26.4380 13.1700 C.3 1 PRZ -0.0350
|
| 21 |
+
9 C23 -3.2530 27.1590 13.7540 C.3 1 PRZ -0.0607
|
| 22 |
+
10 C24 -1.1970 25.8720 14.2440 C.3 1 PRZ -0.0607
|
| 23 |
+
11 O31 0.1150 27.8030 12.1900 O.3 1 PRZ -0.2980
|
| 24 |
+
12 C31 0.9980 28.7750 12.7450 C.3 1 PRZ 0.0635
|
| 25 |
+
13 H1 3.3338 24.8723 10.9956 H 1 PRZ 0.0821
|
| 26 |
+
14 H2 1.5578 23.5285 9.7425 H 1 PRZ 0.0795
|
| 27 |
+
15 H3 -2.5012 25.1979 11.3085 H 1 PRZ 0.0454
|
| 28 |
+
16 H4 -2.2978 26.9503 10.9702 H 1 PRZ 0.0454
|
| 29 |
+
17 H5 -1.5712 27.3620 13.0558 H 1 PRZ 0.0320
|
| 30 |
+
18 H6 -3.1157 27.2151 14.8440 H 1 PRZ 0.0234
|
| 31 |
+
19 H7 -4.1956 26.6383 13.5295 H 1 PRZ 0.0234
|
| 32 |
+
20 H8 -3.2872 28.1759 13.3360 H 1 PRZ 0.0234
|
| 33 |
+
21 H9 -0.3759 25.3296 13.7525 H 1 PRZ 0.0234
|
| 34 |
+
22 H10 -1.7480 25.1846 14.9027 H 1 PRZ 0.0234
|
| 35 |
+
23 H11 -0.7848 26.6995 14.8401 H 1 PRZ 0.0234
|
| 36 |
+
24 H12 0.4196 29.6520 13.0710 H 1 PRZ 0.0584
|
| 37 |
+
25 H13 1.7310 29.0814 11.9842 H 1 PRZ 0.0584
|
| 38 |
+
26 H14 1.5246 28.3417 13.6081 H 1 PRZ 0.0584
|
| 39 |
+
@<TRIPOS>BOND
|
| 40 |
+
1 1 6 ar
|
| 41 |
+
2 1 2 ar
|
| 42 |
+
3 2 7 1
|
| 43 |
+
4 2 3 ar
|
| 44 |
+
5 3 11 1
|
| 45 |
+
6 3 4 ar
|
| 46 |
+
7 4 5 ar
|
| 47 |
+
8 5 6 ar
|
| 48 |
+
9 11 12 1
|
| 49 |
+
10 7 8 1
|
| 50 |
+
11 8 10 1
|
| 51 |
+
12 8 9 1
|
| 52 |
+
13 5 13 1
|
| 53 |
+
14 6 14 1
|
| 54 |
+
15 7 15 1
|
| 55 |
+
16 7 16 1
|
| 56 |
+
17 8 17 1
|
| 57 |
+
18 9 18 1
|
| 58 |
+
19 9 19 1
|
| 59 |
+
20 9 20 1
|
| 60 |
+
21 10 21 1
|
| 61 |
+
22 10 22 1
|
| 62 |
+
23 10 23 1
|
| 63 |
+
24 12 24 1
|
| 64 |
+
25 12 25 1
|
| 65 |
+
26 12 26 1
|
| 66 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 67 |
+
1 PRZ 1
|
| 68 |
+
|
1dzk/1dzk_ligand.sdf
ADDED
|
@@ -0,0 +1,58 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
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|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
1dzk_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
26 26 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
-0.0300 24.7570 10.5420 N 0 0 0 0 0
|
| 6 |
+
-0.4030 25.8580 11.2200 C 0 0 0 0 0
|
| 7 |
+
0.5710 26.7340 11.7610 C 0 0 0 0 0
|
| 8 |
+
1.9330 26.4290 11.6440 N 0 0 0 0 0
|
| 9 |
+
2.2990 25.1950 10.9970 C 0 0 0 0 0
|
| 10 |
+
1.2920 24.3860 10.3500 C 0 0 0 0 0
|
| 11 |
+
-1.9300 26.1020 11.5660 C 0 0 0 0 0
|
| 12 |
+
-2.1570 26.4380 13.1700 C 0 0 0 0 0
|
| 13 |
+
-3.2530 27.1590 13.7540 C 0 0 0 0 0
|
| 14 |
+
-1.1970 25.8720 14.2440 C 0 0 0 0 0
|
| 15 |
+
0.1150 27.8030 12.1900 O 0 0 0 0 0
|
| 16 |
+
0.9980 28.7750 12.7450 C 0 0 0 0 0
|
| 17 |
+
3.3396 24.8705 10.9956 H 0 0 0 0 0
|
| 18 |
+
1.5592 23.5237 9.7391 H 0 0 0 0 0
|
| 19 |
+
-2.4827 25.1935 11.3268 H 0 0 0 0 0
|
| 20 |
+
-2.2781 26.9570 10.9864 H 0 0 0 0 0
|
| 21 |
+
-2.1144 26.9319 12.1992 H 0 0 0 0 0
|
| 22 |
+
-3.2858 28.1664 13.3390 H 0 0 0 0 0
|
| 23 |
+
-4.1863 26.6421 13.5308 H 0 0 0 0 0
|
| 24 |
+
-3.1158 27.2139 14.8339 H 0 0 0 0 0
|
| 25 |
+
-1.2136 24.7828 14.2065 H 0 0 0 0 0
|
| 26 |
+
-0.1854 26.2282 14.0493 H 0 0 0 0 0
|
| 27 |
+
-1.5183 26.2078 15.2299 H 0 0 0 0 0
|
| 28 |
+
1.5192 28.3444 13.6000 H 0 0 0 0 0
|
| 29 |
+
1.7238 29.0777 11.9902 H 0 0 0 0 0
|
| 30 |
+
0.4238 29.6435 13.0676 H 0 0 0 0 0
|
| 31 |
+
1 6 4 0 0 0
|
| 32 |
+
1 2 4 0 0 0
|
| 33 |
+
2 7 1 0 0 0
|
| 34 |
+
2 3 4 0 0 0
|
| 35 |
+
3 11 1 0 0 0
|
| 36 |
+
3 4 4 0 0 0
|
| 37 |
+
4 5 4 0 0 0
|
| 38 |
+
5 6 4 0 0 0
|
| 39 |
+
11 12 1 0 0 0
|
| 40 |
+
7 8 1 0 0 0
|
| 41 |
+
8 10 1 0 0 0
|
| 42 |
+
8 9 1 0 0 0
|
| 43 |
+
5 13 1 0 0 0
|
| 44 |
+
6 14 1 0 0 0
|
| 45 |
+
7 15 1 0 0 0
|
| 46 |
+
7 16 1 0 0 0
|
| 47 |
+
8 17 1 0 0 0
|
| 48 |
+
9 18 1 0 0 0
|
| 49 |
+
9 19 1 0 0 0
|
| 50 |
+
9 20 1 0 0 0
|
| 51 |
+
10 21 1 0 0 0
|
| 52 |
+
10 22 1 0 0 0
|
| 53 |
+
10 23 1 0 0 0
|
| 54 |
+
12 24 1 0 0 0
|
| 55 |
+
12 25 1 0 0 0
|
| 56 |
+
12 26 1 0 0 0
|
| 57 |
+
M END
|
| 58 |
+
$$$$
|
1dzk/1dzk_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
@@ -0,0 +1,1177 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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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 |
+
REMARK 1 CREATED WITH OPENMM 8.0, 2023-02-20
|
| 2 |
+
ATOM 1 N PHE A 1 15.405 26.831 27.405 1.00 0.00 N
|
| 3 |
+
ATOM 2 CA PHE A 1 14.967 27.181 26.058 1.00 0.00 C
|
| 4 |
+
ATOM 3 C PHE A 1 13.516 27.648 26.066 1.00 0.00 C
|
| 5 |
+
ATOM 4 CB PHE A 1 15.130 25.988 25.112 1.00 0.00 C
|
| 6 |
+
ATOM 5 O PHE A 1 12.646 26.980 26.629 1.00 0.00 O
|
| 7 |
+
ATOM 6 CG PHE A 1 14.567 26.223 23.736 1.00 0.00 C
|
| 8 |
+
ATOM 7 CD1 PHE A 1 13.363 25.645 23.354 1.00 0.00 C
|
| 9 |
+
ATOM 8 CD2 PHE A 1 15.242 27.026 22.824 1.00 0.00 C
|
| 10 |
+
ATOM 9 CE1 PHE A 1 12.839 25.861 22.081 1.00 0.00 C
|
| 11 |
+
ATOM 10 CE2 PHE A 1 14.725 27.247 21.551 1.00 0.00 C
|
| 12 |
+
ATOM 11 CZ PHE A 1 13.524 26.662 21.181 1.00 0.00 C
|
| 13 |
+
ATOM 12 N GLU A 2 13.325 28.877 25.421 1.00 0.00 N
|
| 14 |
+
ATOM 13 CA GLU A 2 11.993 29.472 25.485 1.00 0.00 C
|
| 15 |
+
ATOM 14 C GLU A 2 11.239 29.277 24.172 1.00 0.00 C
|
| 16 |
+
ATOM 15 CB GLU A 2 12.084 30.962 25.823 1.00 0.00 C
|
| 17 |
+
ATOM 16 O GLU A 2 11.749 29.615 23.101 1.00 0.00 O
|
| 18 |
+
ATOM 17 CG GLU A 2 12.389 31.244 27.286 1.00 0.00 C
|
| 19 |
+
ATOM 18 CD GLU A 2 12.317 32.720 27.642 1.00 0.00 C
|
| 20 |
+
ATOM 19 OE1 GLU A 2 12.111 33.554 26.731 1.00 0.00 O
|
| 21 |
+
ATOM 20 OE2 GLU A 2 12.469 33.046 28.841 1.00 0.00 O
|
| 22 |
+
ATOM 21 N LEU A 3 10.158 28.653 24.131 1.00 0.00 N
|
| 23 |
+
ATOM 22 CA LEU A 3 9.316 28.372 22.973 1.00 0.00 C
|
| 24 |
+
ATOM 23 C LEU A 3 8.577 29.625 22.519 1.00 0.00 C
|
| 25 |
+
ATOM 24 CB LEU A 3 8.313 27.262 23.297 1.00 0.00 C
|
| 26 |
+
ATOM 25 O LEU A 3 8.237 29.759 21.342 1.00 0.00 O
|
| 27 |
+
ATOM 26 CG LEU A 3 8.901 25.887 23.616 1.00 0.00 C
|
| 28 |
+
ATOM 27 CD1 LEU A 3 7.796 24.918 24.024 1.00 0.00 C
|
| 29 |
+
ATOM 28 CD2 LEU A 3 9.677 25.346 22.419 1.00 0.00 C
|
| 30 |
+
ATOM 29 N SER A 4 8.465 30.596 23.441 1.00 0.00 N
|
| 31 |
+
ATOM 30 CA SER A 4 7.766 31.843 23.150 1.00 0.00 C
|
| 32 |
+
ATOM 31 C SER A 4 8.687 32.846 22.465 1.00 0.00 C
|
| 33 |
+
ATOM 32 CB SER A 4 7.200 32.452 24.434 1.00 0.00 C
|
| 34 |
+
ATOM 33 O SER A 4 9.907 32.791 22.630 1.00 0.00 O
|
| 35 |
+
ATOM 34 OG SER A 4 6.214 31.606 25.001 1.00 0.00 O
|
| 36 |
+
ATOM 35 N GLY A 5 8.164 33.642 21.740 1.00 0.00 N
|
| 37 |
+
ATOM 36 CA GLY A 5 8.898 34.711 21.081 1.00 0.00 C
|
| 38 |
+
ATOM 37 C GLY A 5 8.529 34.873 19.618 1.00 0.00 C
|
| 39 |
+
ATOM 38 O GLY A 5 7.493 34.373 19.174 1.00 0.00 O
|
| 40 |
+
ATOM 39 N LYS A 6 9.442 35.593 18.955 1.00 0.00 N
|
| 41 |
+
ATOM 40 CA LYS A 6 9.261 35.835 17.526 1.00 0.00 C
|
| 42 |
+
ATOM 41 C LYS A 6 9.711 34.631 16.704 1.00 0.00 C
|
| 43 |
+
ATOM 42 CB LYS A 6 10.029 37.083 17.091 1.00 0.00 C
|
| 44 |
+
ATOM 43 O LYS A 6 10.789 34.080 16.938 1.00 0.00 O
|
| 45 |
+
ATOM 44 CG LYS A 6 9.497 38.378 17.688 1.00 0.00 C
|
| 46 |
+
ATOM 45 CD LYS A 6 10.248 39.590 17.154 1.00 0.00 C
|
| 47 |
+
ATOM 46 CE LYS A 6 9.711 40.886 17.747 1.00 0.00 C
|
| 48 |
+
ATOM 47 NZ LYS A 6 10.461 42.077 17.244 1.00 0.00 N
|
| 49 |
+
ATOM 48 N TRP A 7 8.813 34.269 15.825 1.00 0.00 N
|
| 50 |
+
ATOM 49 CA TRP A 7 9.058 33.150 14.920 1.00 0.00 C
|
| 51 |
+
ATOM 50 C TRP A 7 8.578 33.476 13.511 1.00 0.00 C
|
| 52 |
+
ATOM 51 CB TRP A 7 8.363 31.884 15.430 1.00 0.00 C
|
| 53 |
+
ATOM 52 O TRP A 7 7.646 34.265 13.331 1.00 0.00 O
|
| 54 |
+
ATOM 53 CG TRP A 7 8.880 31.397 16.750 1.00 0.00 C
|
| 55 |
+
ATOM 54 CD1 TRP A 7 8.328 31.615 17.982 1.00 0.00 C
|
| 56 |
+
ATOM 55 CD2 TRP A 7 10.054 30.610 16.970 1.00 0.00 C
|
| 57 |
+
ATOM 56 CE2 TRP A 7 10.155 30.388 18.361 1.00 0.00 C
|
| 58 |
+
ATOM 57 CE3 TRP A 7 11.033 30.070 16.124 1.00 0.00 C
|
| 59 |
+
ATOM 58 NE1 TRP A 7 9.090 31.011 18.956 1.00 0.00 N
|
| 60 |
+
ATOM 59 CH2 TRP A 7 12.140 29.131 18.076 1.00 0.00 C
|
| 61 |
+
ATOM 60 CZ2 TRP A 7 11.196 29.648 18.926 1.00 0.00 C
|
| 62 |
+
ATOM 61 CZ3 TRP A 7 12.068 29.335 16.688 1.00 0.00 C
|
| 63 |
+
ATOM 62 N ILE A 8 9.243 32.836 12.557 1.00 0.00 N
|
| 64 |
+
ATOM 63 CA ILE A 8 8.893 32.980 11.149 1.00 0.00 C
|
| 65 |
+
ATOM 64 C ILE A 8 8.679 31.603 10.526 1.00 0.00 C
|
| 66 |
+
ATOM 65 CB ILE A 8 9.982 33.755 10.373 1.00 0.00 C
|
| 67 |
+
ATOM 66 O ILE A 8 9.468 30.682 10.751 1.00 0.00 O
|
| 68 |
+
ATOM 67 CG1 ILE A 8 10.156 35.162 10.958 1.00 0.00 C
|
| 69 |
+
ATOM 68 CG2 ILE A 8 9.639 33.821 8.881 1.00 0.00 C
|
| 70 |
+
ATOM 69 CD1 ILE A 8 11.399 35.889 10.463 1.00 0.00 C
|
| 71 |
+
ATOM 70 N THR A 9 7.576 31.493 9.770 1.00 0.00 N
|
| 72 |
+
ATOM 71 CA THR A 9 7.321 30.234 9.079 1.00 0.00 C
|
| 73 |
+
ATOM 72 C THR A 9 8.282 30.057 7.907 1.00 0.00 C
|
| 74 |
+
ATOM 73 CB THR A 9 5.869 30.160 8.571 1.00 0.00 C
|
| 75 |
+
ATOM 74 O THR A 9 8.329 30.894 7.004 1.00 0.00 O
|
| 76 |
+
ATOM 75 CG2 THR A 9 5.552 28.776 8.015 1.00 0.00 C
|
| 77 |
+
ATOM 76 OG1 THR A 9 4.975 30.445 9.654 1.00 0.00 O
|
| 78 |
+
ATOM 77 N SER A 10 9.020 28.989 7.903 1.00 0.00 N
|
| 79 |
+
ATOM 78 CA SER A 10 9.976 28.711 6.835 1.00 0.00 C
|
| 80 |
+
ATOM 79 C SER A 10 9.404 27.720 5.826 1.00 0.00 C
|
| 81 |
+
ATOM 80 CB SER A 10 11.282 28.166 7.413 1.00 0.00 C
|
| 82 |
+
ATOM 81 O SER A 10 9.380 27.993 4.624 1.00 0.00 O
|
| 83 |
+
ATOM 82 OG SER A 10 12.232 27.941 6.385 1.00 0.00 O
|
| 84 |
+
ATOM 83 N TYR A 11 8.950 26.594 6.305 1.00 0.00 N
|
| 85 |
+
ATOM 84 CA TYR A 11 8.379 25.536 5.479 1.00 0.00 C
|
| 86 |
+
ATOM 85 C TYR A 11 7.075 25.021 6.075 1.00 0.00 C
|
| 87 |
+
ATOM 86 CB TYR A 11 9.374 24.382 5.320 1.00 0.00 C
|
| 88 |
+
ATOM 87 O TYR A 11 6.890 25.048 7.294 1.00 0.00 O
|
| 89 |
+
ATOM 88 CG TYR A 11 10.642 24.768 4.598 1.00 0.00 C
|
| 90 |
+
ATOM 89 CD1 TYR A 11 10.758 24.607 3.220 1.00 0.00 C
|
| 91 |
+
ATOM 90 CD2 TYR A 11 11.727 25.293 5.293 1.00 0.00 C
|
| 92 |
+
ATOM 91 CE1 TYR A 11 11.926 24.959 2.550 1.00 0.00 C
|
| 93 |
+
ATOM 92 CE2 TYR A 11 12.899 25.648 4.634 1.00 0.00 C
|
| 94 |
+
ATOM 93 OH TYR A 11 14.146 25.829 2.607 1.00 0.00 O
|
| 95 |
+
ATOM 94 CZ TYR A 11 12.988 25.478 3.265 1.00 0.00 C
|
| 96 |
+
ATOM 95 N ILE A 12 6.249 24.503 5.187 1.00 0.00 N
|
| 97 |
+
ATOM 96 CA ILE A 12 5.032 23.802 5.583 1.00 0.00 C
|
| 98 |
+
ATOM 97 C ILE A 12 4.858 22.548 4.730 1.00 0.00 C
|
| 99 |
+
ATOM 98 CB ILE A 12 3.790 24.713 5.458 1.00 0.00 C
|
| 100 |
+
ATOM 99 O ILE A 12 5.071 22.581 3.516 1.00 0.00 O
|
| 101 |
+
ATOM 100 CG1 ILE A 12 3.973 25.984 6.295 1.00 0.00 C
|
| 102 |
+
ATOM 101 CG2 ILE A 12 2.523 23.960 5.878 1.00 0.00 C
|
| 103 |
+
ATOM 102 CD1 ILE A 12 2.842 26.993 6.144 1.00 0.00 C
|
| 104 |
+
ATOM 103 N GLY A 13 4.541 21.510 5.391 1.00 0.00 N
|
| 105 |
+
ATOM 104 CA GLY A 13 4.041 20.306 4.747 1.00 0.00 C
|
| 106 |
+
ATOM 105 C GLY A 13 2.590 20.011 5.078 1.00 0.00 C
|
| 107 |
+
ATOM 106 O GLY A 13 2.142 20.256 6.200 1.00 0.00 O
|
| 108 |
+
ATOM 107 N SER A 14 1.911 19.499 4.092 1.00 0.00 N
|
| 109 |
+
ATOM 108 CA SER A 14 0.494 19.239 4.322 1.00 0.00 C
|
| 110 |
+
ATOM 109 C SER A 14 0.022 18.015 3.544 1.00 0.00 C
|
| 111 |
+
ATOM 110 CB SER A 14 -0.345 20.456 3.931 1.00 0.00 C
|
| 112 |
+
ATOM 111 O SER A 14 0.505 17.749 2.442 1.00 0.00 O
|
| 113 |
+
ATOM 112 OG SER A 14 -1.725 20.200 4.127 1.00 0.00 O
|
| 114 |
+
ATOM 113 N SER A 15 -0.915 17.321 4.109 1.00 0.00 N
|
| 115 |
+
ATOM 114 CA SER A 15 -1.541 16.208 3.404 1.00 0.00 C
|
| 116 |
+
ATOM 115 C SER A 15 -2.430 16.704 2.268 1.00 0.00 C
|
| 117 |
+
ATOM 116 CB SER A 15 -2.364 15.356 4.371 1.00 0.00 C
|
| 118 |
+
ATOM 117 O SER A 15 -2.765 15.944 1.357 1.00 0.00 O
|
| 119 |
+
ATOM 118 OG SER A 15 -3.365 16.135 5.002 1.00 0.00 O
|
| 120 |
+
ATOM 119 N ASP A 16 -2.822 17.938 2.327 1.00 0.00 N
|
| 121 |
+
ATOM 120 CA ASP A 16 -3.661 18.583 1.321 1.00 0.00 C
|
| 122 |
+
ATOM 121 C ASP A 16 -3.035 19.888 0.837 1.00 0.00 C
|
| 123 |
+
ATOM 122 CB ASP A 16 -5.062 18.845 1.879 1.00 0.00 C
|
| 124 |
+
ATOM 123 O ASP A 16 -3.117 20.912 1.519 1.00 0.00 O
|
| 125 |
+
ATOM 124 CG ASP A 16 -6.038 19.336 0.824 1.00 0.00 C
|
| 126 |
+
ATOM 125 OD1 ASP A 16 -5.618 19.584 -0.326 1.00 0.00 O
|
| 127 |
+
ATOM 126 OD2 ASP A 16 -7.237 19.478 1.148 1.00 0.00 O
|
| 128 |
+
ATOM 127 N LEU A 17 -2.484 19.819 -0.340 1.00 0.00 N
|
| 129 |
+
ATOM 128 CA LEU A 17 -1.737 20.949 -0.883 1.00 0.00 C
|
| 130 |
+
ATOM 129 C LEU A 17 -2.653 22.146 -1.115 1.00 0.00 C
|
| 131 |
+
ATOM 130 CB LEU A 17 -1.049 20.555 -2.193 1.00 0.00 C
|
| 132 |
+
ATOM 131 O LEU A 17 -2.198 23.292 -1.102 1.00 0.00 O
|
| 133 |
+
ATOM 132 CG LEU A 17 0.316 19.879 -2.066 1.00 0.00 C
|
| 134 |
+
ATOM 133 CD1 LEU A 17 0.793 19.387 -3.428 1.00 0.00 C
|
| 135 |
+
ATOM 134 CD2 LEU A 17 1.332 20.835 -1.451 1.00 0.00 C
|
| 136 |
+
ATOM 135 N GLU A 18 -3.886 21.921 -1.319 1.00 0.00 N
|
| 137 |
+
ATOM 136 CA GLU A 18 -4.827 23.013 -1.552 1.00 0.00 C
|
| 138 |
+
ATOM 137 C GLU A 18 -4.970 23.892 -0.313 1.00 0.00 C
|
| 139 |
+
ATOM 138 CB GLU A 18 -6.194 22.465 -1.970 1.00 0.00 C
|
| 140 |
+
ATOM 139 O GLU A 18 -5.310 25.072 -0.418 1.00 0.00 O
|
| 141 |
+
ATOM 140 CG GLU A 18 -6.206 21.832 -3.353 1.00 0.00 C
|
| 142 |
+
ATOM 141 CD GLU A 18 -7.598 21.433 -3.818 1.00 0.00 C
|
| 143 |
+
ATOM 142 OE1 GLU A 18 -8.561 21.562 -3.028 1.00 0.00 O
|
| 144 |
+
ATOM 143 OE2 GLU A 18 -7.726 20.988 -4.980 1.00 0.00 O
|
| 145 |
+
ATOM 144 N LYS A 19 -4.619 23.354 0.817 1.00 0.00 N
|
| 146 |
+
ATOM 145 CA LYS A 19 -4.795 24.076 2.074 1.00 0.00 C
|
| 147 |
+
ATOM 146 C LYS A 19 -3.594 24.969 2.368 1.00 0.00 C
|
| 148 |
+
ATOM 147 CB LYS A 19 -5.016 23.097 3.228 1.00 0.00 C
|
| 149 |
+
ATOM 148 O LYS A 19 -3.665 25.851 3.227 1.00 0.00 O
|
| 150 |
+
ATOM 149 CG LYS A 19 -6.291 22.275 3.108 1.00 0.00 C
|
| 151 |
+
ATOM 150 CD LYS A 19 -7.532 23.136 3.304 1.00 0.00 C
|
| 152 |
+
ATOM 151 CE LYS A 19 -8.796 22.289 3.369 1.00 0.00 C
|
| 153 |
+
ATOM 152 NZ LYS A 19 -10.009 23.123 3.621 1.00 0.00 N
|
| 154 |
+
ATOM 153 N ILE A 20 -2.486 24.782 1.604 1.00 0.00 N
|
| 155 |
+
ATOM 154 CA ILE A 20 -1.294 25.560 1.920 1.00 0.00 C
|
| 156 |
+
ATOM 155 C ILE A 20 -0.806 26.288 0.669 1.00 0.00 C
|
| 157 |
+
ATOM 156 CB ILE A 20 -0.171 24.666 2.493 1.00 0.00 C
|
| 158 |
+
ATOM 157 O ILE A 20 0.320 26.790 0.635 1.00 0.00 O
|
| 159 |
+
ATOM 158 CG1 ILE A 20 0.149 23.524 1.522 1.00 0.00 C
|
| 160 |
+
ATOM 159 CG2 ILE A 20 -0.564 24.122 3.869 1.00 0.00 C
|
| 161 |
+
ATOM 160 CD1 ILE A 20 1.397 22.731 1.889 1.00 0.00 C
|
| 162 |
+
ATOM 161 N GLY A 21 -1.619 26.234 -0.369 1.00 0.00 N
|
| 163 |
+
ATOM 162 CA GLY A 21 -1.296 26.964 -1.585 1.00 0.00 C
|
| 164 |
+
ATOM 163 C GLY A 21 -1.426 28.467 -1.429 1.00 0.00 C
|
| 165 |
+
ATOM 164 O GLY A 21 -1.670 28.965 -0.329 1.00 0.00 O
|
| 166 |
+
ATOM 165 N GLU A 22 -1.245 29.114 -2.605 1.00 0.00 N
|
| 167 |
+
ATOM 166 CA GLU A 22 -1.339 30.571 -2.614 1.00 0.00 C
|
| 168 |
+
ATOM 167 C GLU A 22 -2.727 31.037 -2.185 1.00 0.00 C
|
| 169 |
+
ATOM 168 CB GLU A 22 -1.003 31.123 -4.003 1.00 0.00 C
|
| 170 |
+
ATOM 169 O GLU A 22 -3.737 30.538 -2.684 1.00 0.00 O
|
| 171 |
+
ATOM 170 CG GLU A 22 -0.739 32.622 -4.021 1.00 0.00 C
|
| 172 |
+
ATOM 171 CD GLU A 22 -0.229 33.124 -5.362 1.00 0.00 C
|
| 173 |
+
ATOM 172 OE1 GLU A 22 0.003 32.295 -6.272 1.00 0.00 O
|
| 174 |
+
ATOM 173 OE2 GLU A 22 -0.060 34.355 -5.504 1.00 0.00 O
|
| 175 |
+
ATOM 174 N ASN A 23 -2.834 31.827 -1.166 1.00 0.00 N
|
| 176 |
+
ATOM 175 CA ASN A 23 -4.045 32.432 -0.624 1.00 0.00 C
|
| 177 |
+
ATOM 176 C ASN A 23 -4.884 31.416 0.146 1.00 0.00 C
|
| 178 |
+
ATOM 177 CB ASN A 23 -4.876 33.067 -1.742 1.00 0.00 C
|
| 179 |
+
ATOM 178 O ASN A 23 -6.037 31.686 0.486 1.00 0.00 O
|
| 180 |
+
ATOM 179 CG ASN A 23 -4.162 34.223 -2.415 1.00 0.00 C
|
| 181 |
+
ATOM 180 ND2 ASN A 23 -4.115 34.198 -3.743 1.00 0.00 N
|
| 182 |
+
ATOM 181 OD1 ASN A 23 -3.656 35.129 -1.749 1.00 0.00 O
|
| 183 |
+
ATOM 182 N ALA A 24 -4.251 30.246 0.295 1.00 0.00 N
|
| 184 |
+
ATOM 183 CA ALA A 24 -4.933 29.231 1.094 1.00 0.00 C
|
| 185 |
+
ATOM 184 C ALA A 24 -4.870 29.570 2.581 1.00 0.00 C
|
| 186 |
+
ATOM 185 CB ALA A 24 -4.323 27.855 0.838 1.00 0.00 C
|
| 187 |
+
ATOM 186 O ALA A 24 -3.956 30.267 3.026 1.00 0.00 O
|
| 188 |
+
ATOM 187 N PRO A 25 -5.847 29.051 3.339 1.00 0.00 N
|
| 189 |
+
ATOM 188 CA PRO A 25 -5.954 29.452 4.744 1.00 0.00 C
|
| 190 |
+
ATOM 189 C PRO A 25 -4.723 29.069 5.563 1.00 0.00 C
|
| 191 |
+
ATOM 190 CB PRO A 25 -7.192 28.695 5.233 1.00 0.00 C
|
| 192 |
+
ATOM 191 O PRO A 25 -4.396 29.742 6.543 1.00 0.00 O
|
| 193 |
+
ATOM 192 CG PRO A 25 -7.406 27.617 4.220 1.00 0.00 C
|
| 194 |
+
ATOM 193 CD PRO A 25 -6.930 28.115 2.885 1.00 0.00 C
|
| 195 |
+
ATOM 194 N PHE A 26 -4.034 28.039 5.185 1.00 0.00 N
|
| 196 |
+
ATOM 195 CA PHE A 26 -2.961 27.581 6.061 1.00 0.00 C
|
| 197 |
+
ATOM 196 C PHE A 26 -1.599 27.956 5.488 1.00 0.00 C
|
| 198 |
+
ATOM 197 CB PHE A 26 -3.044 26.066 6.268 1.00 0.00 C
|
| 199 |
+
ATOM 198 O PHE A 26 -0.569 27.454 5.943 1.00 0.00 O
|
| 200 |
+
ATOM 199 CG PHE A 26 -4.227 25.630 7.091 1.00 0.00 C
|
| 201 |
+
ATOM 200 CD1 PHE A 26 -4.282 25.901 8.453 1.00 0.00 C
|
| 202 |
+
ATOM 201 CD2 PHE A 26 -5.283 24.948 6.501 1.00 0.00 C
|
| 203 |
+
ATOM 202 CE1 PHE A 26 -5.374 25.499 9.216 1.00 0.00 C
|
| 204 |
+
ATOM 203 CE2 PHE A 26 -6.379 24.543 7.258 1.00 0.00 C
|
| 205 |
+
ATOM 204 CZ PHE A 26 -6.422 24.819 8.616 1.00 0.00 C
|
| 206 |
+
ATOM 205 N GLN A 27 -1.522 28.738 4.515 1.00 0.00 N
|
| 207 |
+
ATOM 206 CA GLN A 27 -0.291 29.475 4.248 1.00 0.00 C
|
| 208 |
+
ATOM 207 C GLN A 27 -0.108 30.620 5.240 1.00 0.00 C
|
| 209 |
+
ATOM 208 CB GLN A 27 -0.289 30.015 2.817 1.00 0.00 C
|
| 210 |
+
ATOM 209 O GLN A 27 -0.429 31.770 4.935 1.00 0.00 O
|
| 211 |
+
ATOM 210 CG GLN A 27 1.079 30.489 2.340 1.00 0.00 C
|
| 212 |
+
ATOM 211 CD GLN A 27 1.071 30.940 0.892 1.00 0.00 C
|
| 213 |
+
ATOM 212 NE2 GLN A 27 2.158 30.663 0.179 1.00 0.00 N
|
| 214 |
+
ATOM 213 OE1 GLN A 27 0.097 31.532 0.417 1.00 0.00 O
|
| 215 |
+
ATOM 214 N VAL A 28 0.413 30.267 6.353 1.00 0.00 N
|
| 216 |
+
ATOM 215 CA VAL A 28 0.482 31.160 7.505 1.00 0.00 C
|
| 217 |
+
ATOM 216 C VAL A 28 1.896 31.718 7.643 1.00 0.00 C
|
| 218 |
+
ATOM 217 CB VAL A 28 0.064 30.439 8.807 1.00 0.00 C
|
| 219 |
+
ATOM 218 O VAL A 28 2.877 30.977 7.529 1.00 0.00 O
|
| 220 |
+
ATOM 219 CG1 VAL A 28 0.443 31.272 10.031 1.00 0.00 C
|
| 221 |
+
ATOM 220 CG2 VAL A 28 -1.436 30.149 8.798 1.00 0.00 C
|
| 222 |
+
ATOM 221 N PHE A 29 1.989 32.980 7.881 1.00 0.00 N
|
| 223 |
+
ATOM 222 CA PHE A 29 3.236 33.689 8.143 1.00 0.00 C
|
| 224 |
+
ATOM 223 C PHE A 29 3.318 34.116 9.604 1.00 0.00 C
|
| 225 |
+
ATOM 224 CB PHE A 29 3.364 34.912 7.229 1.00 0.00 C
|
| 226 |
+
ATOM 225 O PHE A 29 2.836 35.191 9.970 1.00 0.00 O
|
| 227 |
+
ATOM 226 CG PHE A 29 3.125 34.610 5.775 1.00 0.00 C
|
| 228 |
+
ATOM 227 CD1 PHE A 29 4.134 34.068 4.988 1.00 0.00 C
|
| 229 |
+
ATOM 228 CD2 PHE A 29 1.890 34.870 5.194 1.00 0.00 C
|
| 230 |
+
ATOM 229 CE1 PHE A 29 3.915 33.789 3.642 1.00 0.00 C
|
| 231 |
+
ATOM 230 CE2 PHE A 29 1.664 34.592 3.849 1.00 0.00 C
|
| 232 |
+
ATOM 231 CZ PHE A 29 2.678 34.053 3.074 1.00 0.00 C
|
| 233 |
+
ATOM 232 N MET A 30 3.910 33.278 10.372 1.00 0.00 N
|
| 234 |
+
ATOM 233 CA MET A 30 3.977 33.433 11.822 1.00 0.00 C
|
| 235 |
+
ATOM 234 C MET A 30 4.832 34.638 12.202 1.00 0.00 C
|
| 236 |
+
ATOM 235 CB MET A 30 4.535 32.168 12.474 1.00 0.00 C
|
| 237 |
+
ATOM 236 O MET A 30 5.845 34.913 11.557 1.00 0.00 O
|
| 238 |
+
ATOM 237 CG MET A 30 4.431 32.164 13.991 1.00 0.00 C
|
| 239 |
+
ATOM 238 SD MET A 30 2.697 32.295 14.577 1.00 0.00 S
|
| 240 |
+
ATOM 239 CE MET A 30 2.030 30.725 13.959 1.00 0.00 C
|
| 241 |
+
ATOM 240 N ARG A 31 4.459 35.308 13.287 1.00 0.00 N
|
| 242 |
+
ATOM 241 CA ARG A 31 5.217 36.440 13.812 1.00 0.00 C
|
| 243 |
+
ATOM 242 C ARG A 31 5.569 36.230 15.281 1.00 0.00 C
|
| 244 |
+
ATOM 243 CB ARG A 31 4.429 37.740 13.642 1.00 0.00 C
|
| 245 |
+
ATOM 244 O ARG A 31 6.666 36.582 15.718 1.00 0.00 O
|
| 246 |
+
ATOM 245 CG ARG A 31 4.254 38.170 12.195 1.00 0.00 C
|
| 247 |
+
ATOM 246 CD ARG A 31 5.592 38.446 11.523 1.00 0.00 C
|
| 248 |
+
ATOM 247 NE ARG A 31 5.427 38.789 10.114 1.00 0.00 N
|
| 249 |
+
ATOM 248 NH1 ARG A 31 5.668 36.623 9.346 1.00 0.00 N
|
| 250 |
+
ATOM 249 NH2 ARG A 31 5.304 38.335 7.865 1.00 0.00 N
|
| 251 |
+
ATOM 250 CZ ARG A 31 5.467 37.914 9.112 1.00 0.00 C
|
| 252 |
+
ATOM 251 N SER A 32 4.652 35.661 15.943 1.00 0.00 N
|
| 253 |
+
ATOM 252 CA SER A 32 4.997 35.344 17.326 1.00 0.00 C
|
| 254 |
+
ATOM 253 C SER A 32 4.108 34.234 17.875 1.00 0.00 C
|
| 255 |
+
ATOM 254 CB SER A 32 4.878 36.588 18.208 1.00 0.00 C
|
| 256 |
+
ATOM 255 O SER A 32 2.989 34.034 17.399 1.00 0.00 O
|
| 257 |
+
ATOM 256 OG SER A 32 3.520 36.957 18.376 1.00 0.00 O
|
| 258 |
+
ATOM 257 N ILE A 33 4.620 33.511 18.823 1.00 0.00 N
|
| 259 |
+
ATOM 258 CA ILE A 33 3.933 32.523 19.648 1.00 0.00 C
|
| 260 |
+
ATOM 259 C ILE A 33 4.261 32.760 21.120 1.00 0.00 C
|
| 261 |
+
ATOM 260 CB ILE A 33 4.315 31.082 19.239 1.00 0.00 C
|
| 262 |
+
ATOM 261 O ILE A 33 5.428 32.932 21.482 1.00 0.00 O
|
| 263 |
+
ATOM 262 CG1 ILE A 33 4.058 30.865 17.744 1.00 0.00 C
|
| 264 |
+
ATOM 263 CG2 ILE A 33 3.545 30.060 20.081 1.00 0.00 C
|
| 265 |
+
ATOM 264 CD1 ILE A 33 4.509 29.506 17.228 1.00 0.00 C
|
| 266 |
+
ATOM 265 N GLU A 34 3.272 32.813 21.915 1.00 0.00 N
|
| 267 |
+
ATOM 266 CA GLU A 34 3.458 32.968 23.354 1.00 0.00 C
|
| 268 |
+
ATOM 267 C GLU A 34 2.710 31.887 24.127 1.00 0.00 C
|
| 269 |
+
ATOM 268 CB GLU A 34 2.998 34.356 23.810 1.00 0.00 C
|
| 270 |
+
ATOM 269 O GLU A 34 1.478 31.834 24.095 1.00 0.00 O
|
| 271 |
+
ATOM 270 CG GLU A 34 3.291 34.651 25.273 1.00 0.00 C
|
| 272 |
+
ATOM 271 CD GLU A 34 2.856 36.043 25.703 1.00 0.00 C
|
| 273 |
+
ATOM 272 OE1 GLU A 34 2.627 36.905 24.825 1.00 0.00 O
|
| 274 |
+
ATOM 273 OE2 GLU A 34 2.744 36.273 26.928 1.00 0.00 O
|
| 275 |
+
ATOM 274 N PHE A 35 3.482 31.076 24.857 1.00 0.00 N
|
| 276 |
+
ATOM 275 CA PHE A 35 2.905 30.029 25.691 1.00 0.00 C
|
| 277 |
+
ATOM 276 C PHE A 35 2.736 30.510 27.128 1.00 0.00 C
|
| 278 |
+
ATOM 277 CB PHE A 35 3.777 28.770 25.659 1.00 0.00 C
|
| 279 |
+
ATOM 278 O PHE A 35 3.697 30.962 27.752 1.00 0.00 O
|
| 280 |
+
ATOM 279 CG PHE A 35 3.849 28.115 24.306 1.00 0.00 C
|
| 281 |
+
ATOM 280 CD1 PHE A 35 2.955 27.110 23.957 1.00 0.00 C
|
| 282 |
+
ATOM 281 CD2 PHE A 35 4.810 28.505 23.383 1.00 0.00 C
|
| 283 |
+
ATOM 282 CE1 PHE A 35 3.019 26.502 22.706 1.00 0.00 C
|
| 284 |
+
ATOM 283 CE2 PHE A 35 4.879 27.902 22.130 1.00 0.00 C
|
| 285 |
+
ATOM 284 CZ PHE A 35 3.984 26.900 21.794 1.00 0.00 C
|
| 286 |
+
ATOM 285 N ASP A 36 1.603 30.482 27.573 1.00 0.00 N
|
| 287 |
+
ATOM 286 CA ASP A 36 1.272 30.841 28.948 1.00 0.00 C
|
| 288 |
+
ATOM 287 C ASP A 36 0.823 29.616 29.743 1.00 0.00 C
|
| 289 |
+
ATOM 288 CB ASP A 36 0.183 31.915 28.976 1.00 0.00 C
|
| 290 |
+
ATOM 289 O ASP A 36 -0.362 29.276 29.752 1.00 0.00 O
|
| 291 |
+
ATOM 290 CG ASP A 36 -0.039 32.500 30.359 1.00 0.00 C
|
| 292 |
+
ATOM 291 OD1 ASP A 36 0.298 31.837 31.364 1.00 0.00 O
|
| 293 |
+
ATOM 292 OD2 ASP A 36 -0.557 33.634 30.447 1.00 0.00 O
|
| 294 |
+
ATOM 293 N ASP A 37 1.708 29.026 30.451 1.00 0.00 N
|
| 295 |
+
ATOM 294 CA ASP A 37 1.423 27.790 31.174 1.00 0.00 C
|
| 296 |
+
ATOM 295 C ASP A 37 0.514 28.052 32.373 1.00 0.00 C
|
| 297 |
+
ATOM 296 CB ASP A 37 2.721 27.123 31.632 1.00 0.00 C
|
| 298 |
+
ATOM 297 O ASP A 37 -0.287 27.195 32.751 1.00 0.00 O
|
| 299 |
+
ATOM 298 CG ASP A 37 3.499 26.492 30.491 1.00 0.00 C
|
| 300 |
+
ATOM 299 OD1 ASP A 37 2.891 26.151 29.454 1.00 0.00 O
|
| 301 |
+
ATOM 300 OD2 ASP A 37 4.730 26.330 30.632 1.00 0.00 O
|
| 302 |
+
ATOM 301 N LYS A 38 0.672 29.219 32.932 1.00 0.00 N
|
| 303 |
+
ATOM 302 CA LYS A 38 -0.152 29.553 34.089 1.00 0.00 C
|
| 304 |
+
ATOM 303 C LYS A 38 -1.631 29.604 33.714 1.00 0.00 C
|
| 305 |
+
ATOM 304 CB LYS A 38 0.282 30.890 34.690 1.00 0.00 C
|
| 306 |
+
ATOM 305 O LYS A 38 -2.476 29.057 34.426 1.00 0.00 O
|
| 307 |
+
ATOM 306 CG LYS A 38 -0.437 31.249 35.983 1.00 0.00 C
|
| 308 |
+
ATOM 307 CD LYS A 38 0.045 32.583 36.538 1.00 0.00 C
|
| 309 |
+
ATOM 308 CE LYS A 38 -0.741 32.992 37.776 1.00 0.00 C
|
| 310 |
+
ATOM 309 NZ LYS A 38 -0.286 34.309 38.312 1.00 0.00 N
|
| 311 |
+
ATOM 310 N GLU A 39 -1.961 30.163 32.584 1.00 0.00 N
|
| 312 |
+
ATOM 311 CA GLU A 39 -3.349 30.323 32.161 1.00 0.00 C
|
| 313 |
+
ATOM 312 C GLU A 39 -3.755 29.233 31.174 1.00 0.00 C
|
| 314 |
+
ATOM 313 CB GLU A 39 -3.565 31.705 31.537 1.00 0.00 C
|
| 315 |
+
ATOM 314 O GLU A 39 -4.867 29.251 30.644 1.00 0.00 O
|
| 316 |
+
ATOM 315 CG GLU A 39 -3.369 32.858 32.512 1.00 0.00 C
|
| 317 |
+
ATOM 316 CD GLU A 39 -4.359 32.841 33.667 1.00 0.00 C
|
| 318 |
+
ATOM 317 OE1 GLU A 39 -5.568 32.620 33.428 1.00 0.00 O
|
| 319 |
+
ATOM 318 OE2 GLU A 39 -3.921 33.050 34.820 1.00 0.00 O
|
| 320 |
+
ATOM 319 N SER A 40 -2.748 28.244 30.902 1.00 0.00 N
|
| 321 |
+
ATOM 320 CA SER A 40 -2.996 27.168 29.948 1.00 0.00 C
|
| 322 |
+
ATOM 321 C SER A 40 -3.462 27.717 28.604 1.00 0.00 C
|
| 323 |
+
ATOM 322 CB SER A 40 -4.038 26.193 30.499 1.00 0.00 C
|
| 324 |
+
ATOM 323 O SER A 40 -4.434 27.222 28.029 1.00 0.00 O
|
| 325 |
+
ATOM 324 OG SER A 40 -3.548 25.533 31.654 1.00 0.00 O
|
| 326 |
+
ATOM 325 N LYS A 41 -2.749 28.736 28.149 1.00 0.00 N
|
| 327 |
+
ATOM 326 CA LYS A 41 -3.079 29.403 26.893 1.00 0.00 C
|
| 328 |
+
ATOM 327 C LYS A 41 -1.854 29.513 25.991 1.00 0.00 C
|
| 329 |
+
ATOM 328 CB LYS A 41 -3.662 30.791 27.159 1.00 0.00 C
|
| 330 |
+
ATOM 329 O LYS A 41 -0.719 29.455 26.466 1.00 0.00 O
|
| 331 |
+
ATOM 330 CG LYS A 41 -5.026 30.771 27.833 1.00 0.00 C
|
| 332 |
+
ATOM 331 CD LYS A 41 -5.568 32.181 28.038 1.00 0.00 C
|
| 333 |
+
ATOM 332 CE LYS A 41 -6.942 32.162 28.693 1.00 0.00 C
|
| 334 |
+
ATOM 333 NZ LYS A 41 -7.413 33.538 29.033 1.00 0.00 N
|
| 335 |
+
ATOM 334 N VAL A 42 -2.086 29.639 24.762 1.00 0.00 N
|
| 336 |
+
ATOM 335 CA VAL A 42 -1.075 30.004 23.776 1.00 0.00 C
|
| 337 |
+
ATOM 336 C VAL A 42 -1.593 31.145 22.903 1.00 0.00 C
|
| 338 |
+
ATOM 337 CB VAL A 42 -0.678 28.798 22.895 1.00 0.00 C
|
| 339 |
+
ATOM 338 O VAL A 42 -2.744 31.124 22.462 1.00 0.00 O
|
| 340 |
+
ATOM 339 CG1 VAL A 42 -1.879 28.295 22.095 1.00 0.00 C
|
| 341 |
+
ATOM 340 CG2 VAL A 42 0.470 29.174 21.962 1.00 0.00 C
|
| 342 |
+
ATOM 341 N TYR A 43 -0.849 32.146 22.741 1.00 0.00 N
|
| 343 |
+
ATOM 342 CA TYR A 43 -1.160 33.286 21.886 1.00 0.00 C
|
| 344 |
+
ATOM 343 C TYR A 43 -0.369 33.223 20.585 1.00 0.00 C
|
| 345 |
+
ATOM 344 CB TYR A 43 -0.866 34.601 22.613 1.00 0.00 C
|
| 346 |
+
ATOM 345 O TYR A 43 0.855 33.073 20.601 1.00 0.00 O
|
| 347 |
+
ATOM 346 CG TYR A 43 -1.611 34.754 23.917 1.00 0.00 C
|
| 348 |
+
ATOM 347 CD1 TYR A 43 -2.806 35.465 23.980 1.00 0.00 C
|
| 349 |
+
ATOM 348 CD2 TYR A 43 -1.121 34.187 25.089 1.00 0.00 C
|
| 350 |
+
ATOM 349 CE1 TYR A 43 -3.496 35.611 25.179 1.00 0.00 C
|
| 351 |
+
ATOM 350 CE2 TYR A 43 -1.801 34.325 26.294 1.00 0.00 C
|
| 352 |
+
ATOM 351 OH TYR A 43 -3.663 35.178 27.520 1.00 0.00 O
|
| 353 |
+
ATOM 352 CZ TYR A 43 -2.986 35.038 26.329 1.00 0.00 C
|
| 354 |
+
ATOM 353 N LEU A 44 -1.079 33.299 19.490 1.00 0.00 N
|
| 355 |
+
ATOM 354 CA LEU A 44 -0.495 33.226 18.155 1.00 0.00 C
|
| 356 |
+
ATOM 355 C LEU A 44 -0.743 34.517 17.382 1.00 0.00 C
|
| 357 |
+
ATOM 356 CB LEU A 44 -1.069 32.036 17.382 1.00 0.00 C
|
| 358 |
+
ATOM 357 O LEU A 44 -1.871 35.013 17.341 1.00 0.00 O
|
| 359 |
+
ATOM 358 CG LEU A 44 -0.982 30.674 18.073 1.00 0.00 C
|
| 360 |
+
ATOM 359 CD1 LEU A 44 -1.867 29.659 17.356 1.00 0.00 C
|
| 361 |
+
ATOM 360 CD2 LEU A 44 0.463 30.190 18.123 1.00 0.00 C
|
| 362 |
+
ATOM 361 N ASN A 45 0.234 35.067 16.833 1.00 0.00 N
|
| 363 |
+
ATOM 362 CA ASN A 45 0.141 36.192 15.909 1.00 0.00 C
|
| 364 |
+
ATOM 363 C ASN A 45 0.766 35.859 14.557 1.00 0.00 C
|
| 365 |
+
ATOM 364 CB ASN A 45 0.801 37.435 16.507 1.00 0.00 C
|
| 366 |
+
ATOM 365 O ASN A 45 1.916 35.422 14.490 1.00 0.00 O
|
| 367 |
+
ATOM 366 CG ASN A 45 0.599 38.672 15.654 1.00 0.00 C
|
| 368 |
+
ATOM 367 ND2 ASN A 45 -0.459 39.422 15.937 1.00 0.00 N
|
| 369 |
+
ATOM 368 OD1 ASN A 45 1.387 38.951 14.746 1.00 0.00 O
|
| 370 |
+
ATOM 369 N PHE A 46 -0.004 36.078 13.487 1.00 0.00 N
|
| 371 |
+
ATOM 370 CA PHE A 46 0.483 35.731 12.157 1.00 0.00 C
|
| 372 |
+
ATOM 371 C PHE A 46 -0.314 36.459 11.081 1.00 0.00 C
|
| 373 |
+
ATOM 372 CB PHE A 46 0.405 34.217 11.934 1.00 0.00 C
|
| 374 |
+
ATOM 373 O PHE A 46 -1.323 37.103 11.377 1.00 0.00 O
|
| 375 |
+
ATOM 374 CG PHE A 46 -0.996 33.670 11.967 1.00 0.00 C
|
| 376 |
+
ATOM 375 CD1 PHE A 46 -1.557 33.228 13.159 1.00 0.00 C
|
| 377 |
+
ATOM 376 CD2 PHE A 46 -1.753 33.596 10.805 1.00 0.00 C
|
| 378 |
+
ATOM 377 CE1 PHE A 46 -2.854 32.721 13.193 1.00 0.00 C
|
| 379 |
+
ATOM 378 CE2 PHE A 46 -3.050 33.092 10.831 1.00 0.00 C
|
| 380 |
+
ATOM 379 CZ PHE A 46 -3.598 32.653 12.025 1.00 0.00 C
|
| 381 |
+
ATOM 380 N PHE A 47 0.228 36.354 9.909 1.00 0.00 N
|
| 382 |
+
ATOM 381 CA PHE A 47 -0.495 36.820 8.731 1.00 0.00 C
|
| 383 |
+
ATOM 382 C PHE A 47 -0.943 35.644 7.873 1.00 0.00 C
|
| 384 |
+
ATOM 383 CB PHE A 47 0.377 37.772 7.906 1.00 0.00 C
|
| 385 |
+
ATOM 384 O PHE A 47 -0.309 34.587 7.878 1.00 0.00 O
|
| 386 |
+
ATOM 385 CG PHE A 47 0.618 39.102 8.567 1.00 0.00 C
|
| 387 |
+
ATOM 386 CD1 PHE A 47 -0.283 40.148 8.404 1.00 0.00 C
|
| 388 |
+
ATOM 387 CD2 PHE A 47 1.745 39.307 9.352 1.00 0.00 C
|
| 389 |
+
ATOM 388 CE1 PHE A 47 -0.063 41.380 9.015 1.00 0.00 C
|
| 390 |
+
ATOM 389 CE2 PHE A 47 1.971 40.536 9.966 1.00 0.00 C
|
| 391 |
+
ATOM 390 CZ PHE A 47 1.066 41.572 9.794 1.00 0.00 C
|
| 392 |
+
ATOM 391 N SER A 48 -2.052 35.776 7.216 1.00 0.00 N
|
| 393 |
+
ATOM 392 CA SER A 48 -2.527 34.974 6.093 1.00 0.00 C
|
| 394 |
+
ATOM 393 C SER A 48 -3.002 35.859 4.945 1.00 0.00 C
|
| 395 |
+
ATOM 394 CB SER A 48 -3.660 34.049 6.537 1.00 0.00 C
|
| 396 |
+
ATOM 395 O SER A 48 -3.462 36.981 5.167 1.00 0.00 O
|
| 397 |
+
ATOM 396 OG SER A 48 -4.137 33.278 5.447 1.00 0.00 O
|
| 398 |
+
ATOM 397 N LYS A 49 -2.836 35.374 3.794 1.00 0.00 N
|
| 399 |
+
ATOM 398 CA LYS A 49 -3.252 36.196 2.661 1.00 0.00 C
|
| 400 |
+
ATOM 399 C LYS A 49 -4.658 35.825 2.199 1.00 0.00 C
|
| 401 |
+
ATOM 400 CB LYS A 49 -2.265 36.052 1.502 1.00 0.00 C
|
| 402 |
+
ATOM 401 O LYS A 49 -4.972 34.644 2.039 1.00 0.00 O
|
| 403 |
+
ATOM 402 CG LYS A 49 -0.892 36.649 1.780 1.00 0.00 C
|
| 404 |
+
ATOM 403 CD LYS A 49 0.023 36.535 0.568 1.00 0.00 C
|
| 405 |
+
ATOM 404 CE LYS A 49 1.387 37.158 0.835 1.00 0.00 C
|
| 406 |
+
ATOM 405 NZ LYS A 49 2.294 37.032 -0.345 1.00 0.00 N
|
| 407 |
+
ATOM 406 N GLU A 50 -5.437 36.747 2.095 1.00 0.00 N
|
| 408 |
+
ATOM 407 CA GLU A 50 -6.748 36.654 1.459 1.00 0.00 C
|
| 409 |
+
ATOM 408 C GLU A 50 -6.813 37.515 0.201 1.00 0.00 C
|
| 410 |
+
ATOM 409 CB GLU A 50 -7.850 37.067 2.438 1.00 0.00 C
|
| 411 |
+
ATOM 410 O GLU A 50 -6.656 38.736 0.269 1.00 0.00 O
|
| 412 |
+
ATOM 411 CG GLU A 50 -9.254 36.715 1.968 1.00 0.00 C
|
| 413 |
+
ATOM 412 CD GLU A 50 -10.333 37.073 2.977 1.00 0.00 C
|
| 414 |
+
ATOM 413 OE1 GLU A 50 -10.001 37.634 4.046 1.00 0.00 O
|
| 415 |
+
ATOM 414 OE2 GLU A 50 -11.518 36.790 2.697 1.00 0.00 O
|
| 416 |
+
ATOM 415 N ASN A 51 -6.940 36.983 -0.851 1.00 0.00 N
|
| 417 |
+
ATOM 416 CA ASN A 51 -6.926 37.667 -2.139 1.00 0.00 C
|
| 418 |
+
ATOM 417 C ASN A 51 -5.642 38.466 -2.337 1.00 0.00 C
|
| 419 |
+
ATOM 418 CB ASN A 51 -8.146 38.582 -2.274 1.00 0.00 C
|
| 420 |
+
ATOM 419 O ASN A 51 -5.674 39.588 -2.845 1.00 0.00 O
|
| 421 |
+
ATOM 420 CG ASN A 51 -9.456 37.820 -2.230 1.00 0.00 C
|
| 422 |
+
ATOM 421 ND2 ASN A 51 -10.440 38.373 -1.533 1.00 0.00 N
|
| 423 |
+
ATOM 422 OD1 ASN A 51 -9.580 36.742 -2.817 1.00 0.00 O
|
| 424 |
+
ATOM 423 N GLY A 52 -4.566 37.926 -1.837 1.00 0.00 N
|
| 425 |
+
ATOM 424 CA GLY A 52 -3.264 38.538 -2.050 1.00 0.00 C
|
| 426 |
+
ATOM 425 C GLY A 52 -2.930 39.602 -1.021 1.00 0.00 C
|
| 427 |
+
ATOM 426 O GLY A 52 -1.868 40.224 -1.086 1.00 0.00 O
|
| 428 |
+
ATOM 427 N ILE A 53 -3.901 39.866 -0.138 1.00 0.00 N
|
| 429 |
+
ATOM 428 CA ILE A 53 -3.727 40.907 0.871 1.00 0.00 C
|
| 430 |
+
ATOM 429 C ILE A 53 -3.406 40.269 2.219 1.00 0.00 C
|
| 431 |
+
ATOM 430 CB ILE A 53 -4.983 41.800 0.984 1.00 0.00 C
|
| 432 |
+
ATOM 431 O ILE A 53 -4.071 39.317 2.637 1.00 0.00 O
|
| 433 |
+
ATOM 432 CG1 ILE A 53 -5.281 42.476 -0.359 1.00 0.00 C
|
| 434 |
+
ATOM 433 CG2 ILE A 53 -4.807 42.841 2.094 1.00 0.00 C
|
| 435 |
+
ATOM 434 CD1 ILE A 53 -6.622 43.195 -0.406 1.00 0.00 C
|
| 436 |
+
ATOM 435 N CYS A 54 -2.351 40.823 2.809 1.00 0.00 N
|
| 437 |
+
ATOM 436 CA CYS A 54 -1.951 40.317 4.117 1.00 0.00 C
|
| 438 |
+
ATOM 437 C CYS A 54 -2.974 40.691 5.183 1.00 0.00 C
|
| 439 |
+
ATOM 438 CB CYS A 54 -0.577 40.861 4.505 1.00 0.00 C
|
| 440 |
+
ATOM 439 O CYS A 54 -3.239 41.873 5.407 1.00 0.00 O
|
| 441 |
+
ATOM 440 SG CYS A 54 0.759 40.301 3.426 1.00 0.00 S
|
| 442 |
+
ATOM 441 N GLU A 55 -3.577 39.716 5.737 1.00 0.00 N
|
| 443 |
+
ATOM 442 CA GLU A 55 -4.470 39.910 6.876 1.00 0.00 C
|
| 444 |
+
ATOM 443 C GLU A 55 -3.825 39.429 8.172 1.00 0.00 C
|
| 445 |
+
ATOM 444 CB GLU A 55 -5.798 39.183 6.647 1.00 0.00 C
|
| 446 |
+
ATOM 445 O GLU A 55 -3.261 38.335 8.222 1.00 0.00 O
|
| 447 |
+
ATOM 446 CG GLU A 55 -6.584 39.700 5.451 1.00 0.00 C
|
| 448 |
+
ATOM 447 CD GLU A 55 -7.217 41.061 5.691 1.00 0.00 C
|
| 449 |
+
ATOM 448 OE1 GLU A 55 -7.452 41.422 6.867 1.00 0.00 O
|
| 450 |
+
ATOM 449 OE2 GLU A 55 -7.480 41.771 4.696 1.00 0.00 O
|
| 451 |
+
ATOM 450 N GLU A 56 -3.898 40.192 9.149 1.00 0.00 N
|
| 452 |
+
ATOM 451 CA GLU A 56 -3.303 39.848 10.437 1.00 0.00 C
|
| 453 |
+
ATOM 452 C GLU A 56 -4.288 39.077 11.311 1.00 0.00 C
|
| 454 |
+
ATOM 453 CB GLU A 56 -2.829 41.109 11.165 1.00 0.00 C
|
| 455 |
+
ATOM 454 O GLU A 56 -5.461 39.445 11.406 1.00 0.00 O
|
| 456 |
+
ATOM 455 CG GLU A 56 -2.009 40.825 12.415 1.00 0.00 C
|
| 457 |
+
ATOM 456 CD GLU A 56 -1.429 42.079 13.049 1.00 0.00 C
|
| 458 |
+
ATOM 457 OE1 GLU A 56 -1.796 43.199 12.625 1.00 0.00 O
|
| 459 |
+
ATOM 458 OE2 GLU A 56 -0.602 41.941 13.978 1.00 0.00 O
|
| 460 |
+
ATOM 459 N PHE A 57 -3.780 38.086 11.960 1.00 0.00 N
|
| 461 |
+
ATOM 460 CA PHE A 57 -4.571 37.278 12.879 1.00 0.00 C
|
| 462 |
+
ATOM 461 C PHE A 57 -3.898 37.194 14.243 1.00 0.00 C
|
| 463 |
+
ATOM 462 CB PHE A 57 -4.785 35.871 12.311 1.00 0.00 C
|
| 464 |
+
ATOM 463 O PHE A 57 -2.678 37.041 14.331 1.00 0.00 O
|
| 465 |
+
ATOM 464 CG PHE A 57 -5.616 35.842 11.056 1.00 0.00 C
|
| 466 |
+
ATOM 465 CD1 PHE A 57 -6.989 35.637 11.119 1.00 0.00 C
|
| 467 |
+
ATOM 466 CD2 PHE A 57 -5.024 36.021 9.813 1.00 0.00 C
|
| 468 |
+
ATOM 467 CE1 PHE A 57 -7.760 35.609 9.960 1.00 0.00 C
|
| 469 |
+
ATOM 468 CE2 PHE A 57 -5.788 35.995 8.650 1.00 0.00 C
|
| 470 |
+
ATOM 469 CZ PHE A 57 -7.155 35.789 8.726 1.00 0.00 C
|
| 471 |
+
ATOM 470 N SER A 58 -4.630 37.379 15.265 1.00 0.00 N
|
| 472 |
+
ATOM 471 CA SER A 58 -4.262 37.145 16.658 1.00 0.00 C
|
| 473 |
+
ATOM 472 C SER A 58 -5.208 36.149 17.320 1.00 0.00 C
|
| 474 |
+
ATOM 473 CB SER A 58 -4.261 38.459 17.440 1.00 0.00 C
|
| 475 |
+
ATOM 474 O SER A 58 -6.394 36.435 17.496 1.00 0.00 O
|
| 476 |
+
ATOM 475 OG SER A 58 -3.272 39.342 16.941 1.00 0.00 O
|
| 477 |
+
ATOM 476 N LEU A 59 -4.670 35.013 17.568 1.00 0.00 N
|
| 478 |
+
ATOM 477 CA LEU A 59 -5.510 33.936 18.082 1.00 0.00 C
|
| 479 |
+
ATOM 478 C LEU A 59 -5.046 33.500 19.468 1.00 0.00 C
|
| 480 |
+
ATOM 479 CB LEU A 59 -5.494 32.741 17.126 1.00 0.00 C
|
| 481 |
+
ATOM 480 O LEU A 59 -3.868 33.639 19.805 1.00 0.00 O
|
| 482 |
+
ATOM 481 CG LEU A 59 -5.946 33.014 15.691 1.00 0.00 C
|
| 483 |
+
ATOM 482 CD1 LEU A 59 -5.783 31.762 14.836 1.00 0.00 C
|
| 484 |
+
ATOM 483 CD2 LEU A 59 -7.391 33.498 15.668 1.00 0.00 C
|
| 485 |
+
ATOM 484 N ILE A 60 -6.013 32.994 20.182 1.00 0.00 N
|
| 486 |
+
ATOM 485 CA ILE A 60 -5.731 32.373 21.471 1.00 0.00 C
|
| 487 |
+
ATOM 486 C ILE A 60 -6.133 30.900 21.434 1.00 0.00 C
|
| 488 |
+
ATOM 487 CB ILE A 60 -6.465 33.099 22.621 1.00 0.00 C
|
| 489 |
+
ATOM 488 O ILE A 60 -7.257 30.567 21.049 1.00 0.00 O
|
| 490 |
+
ATOM 489 CG1 ILE A 60 -6.094 34.586 22.636 1.00 0.00 C
|
| 491 |
+
ATOM 490 CG2 ILE A 60 -6.145 32.441 23.967 1.00 0.00 C
|
| 492 |
+
ATOM 491 CD1 ILE A 60 -6.937 35.426 23.586 1.00 0.00 C
|
| 493 |
+
ATOM 492 N GLY A 61 -5.200 30.023 21.762 1.00 0.00 N
|
| 494 |
+
ATOM 493 CA GLY A 61 -5.458 28.602 21.932 1.00 0.00 C
|
| 495 |
+
ATOM 494 C GLY A 61 -5.465 28.166 23.385 1.00 0.00 C
|
| 496 |
+
ATOM 495 O GLY A 61 -5.009 28.903 24.261 1.00 0.00 O
|
| 497 |
+
ATOM 496 N THR A 62 -5.991 27.003 23.589 1.00 0.00 N
|
| 498 |
+
ATOM 497 CA THR A 62 -6.064 26.426 24.926 1.00 0.00 C
|
| 499 |
+
ATOM 498 C THR A 62 -5.223 25.156 25.013 1.00 0.00 C
|
| 500 |
+
ATOM 499 CB THR A 62 -7.518 26.110 25.320 1.00 0.00 C
|
| 501 |
+
ATOM 500 O THR A 62 -5.276 24.308 24.119 1.00 0.00 O
|
| 502 |
+
ATOM 501 CG2 THR A 62 -7.608 25.652 26.772 1.00 0.00 C
|
| 503 |
+
ATOM 502 OG1 THR A 62 -8.318 27.287 25.153 1.00 0.00 O
|
| 504 |
+
ATOM 503 N LYS A 63 -4.425 25.156 26.074 1.00 0.00 N
|
| 505 |
+
ATOM 504 CA LYS A 63 -3.636 23.955 26.336 1.00 0.00 C
|
| 506 |
+
ATOM 505 C LYS A 63 -4.514 22.826 26.869 1.00 0.00 C
|
| 507 |
+
ATOM 506 CB LYS A 63 -2.513 24.258 27.329 1.00 0.00 C
|
| 508 |
+
ATOM 507 O LYS A 63 -5.320 23.035 27.777 1.00 0.00 O
|
| 509 |
+
ATOM 508 CG LYS A 63 -1.484 23.143 27.458 1.00 0.00 C
|
| 510 |
+
ATOM 509 CD LYS A 63 -0.351 23.534 28.397 1.00 0.00 C
|
| 511 |
+
ATOM 510 CE LYS A 63 0.705 22.440 28.487 1.00 0.00 C
|
| 512 |
+
ATOM 511 NZ LYS A 63 1.845 22.842 29.365 1.00 0.00 N
|
| 513 |
+
ATOM 512 N GLN A 64 -4.301 21.634 26.186 1.00 0.00 N
|
| 514 |
+
ATOM 513 CA GLN A 64 -5.006 20.425 26.598 1.00 0.00 C
|
| 515 |
+
ATOM 514 C GLN A 64 -4.064 19.452 27.302 1.00 0.00 C
|
| 516 |
+
ATOM 515 CB GLN A 64 -5.658 19.746 25.393 1.00 0.00 C
|
| 517 |
+
ATOM 516 O GLN A 64 -2.868 19.721 27.431 1.00 0.00 O
|
| 518 |
+
ATOM 517 CG GLN A 64 -6.628 20.640 24.633 1.00 0.00 C
|
| 519 |
+
ATOM 518 CD GLN A 64 -7.858 20.997 25.445 1.00 0.00 C
|
| 520 |
+
ATOM 519 NE2 GLN A 64 -8.544 22.063 25.046 1.00 0.00 N
|
| 521 |
+
ATOM 520 OE1 GLN A 64 -8.191 20.318 26.422 1.00 0.00 O
|
| 522 |
+
ATOM 521 N GLU A 65 -4.626 18.379 27.787 1.00 0.00 N
|
| 523 |
+
ATOM 522 CA GLU A 65 -3.790 17.322 28.351 1.00 0.00 C
|
| 524 |
+
ATOM 523 C GLU A 65 -2.793 16.799 27.321 1.00 0.00 C
|
| 525 |
+
ATOM 524 CB GLU A 65 -4.657 16.175 28.875 1.00 0.00 C
|
| 526 |
+
ATOM 525 O GLU A 65 -3.101 16.732 26.129 1.00 0.00 O
|
| 527 |
+
ATOM 526 CG GLU A 65 -5.406 16.506 30.158 1.00 0.00 C
|
| 528 |
+
ATOM 527 CD GLU A 65 -6.123 15.308 30.759 1.00 0.00 C
|
| 529 |
+
ATOM 528 OE1 GLU A 65 -6.119 14.221 30.138 1.00 0.00 O
|
| 530 |
+
ATOM 529 OE2 GLU A 65 -6.696 15.458 31.862 1.00 0.00 O
|
| 531 |
+
ATOM 530 N GLY A 66 -1.523 16.556 27.833 1.00 0.00 N
|
| 532 |
+
ATOM 531 CA GLY A 66 -0.504 15.973 26.976 1.00 0.00 C
|
| 533 |
+
ATOM 532 C GLY A 66 0.228 17.002 26.134 1.00 0.00 C
|
| 534 |
+
ATOM 533 O GLY A 66 0.774 16.673 25.079 1.00 0.00 O
|
| 535 |
+
ATOM 534 N ASN A 67 0.293 18.238 26.396 1.00 0.00 N
|
| 536 |
+
ATOM 535 CA ASN A 67 1.018 19.322 25.742 1.00 0.00 C
|
| 537 |
+
ATOM 536 C ASN A 67 0.493 19.575 24.332 1.00 0.00 C
|
| 538 |
+
ATOM 537 CB ASN A 67 2.517 19.020 25.705 1.00 0.00 C
|
| 539 |
+
ATOM 538 O ASN A 67 1.268 19.878 23.422 1.00 0.00 O
|
| 540 |
+
ATOM 539 CG ASN A 67 3.146 19.014 27.085 1.00 0.00 C
|
| 541 |
+
ATOM 540 ND2 ASN A 67 4.180 18.200 27.262 1.00 0.00 N
|
| 542 |
+
ATOM 541 OD1 ASN A 67 2.706 19.735 27.983 1.00 0.00 O
|
| 543 |
+
ATOM 542 N THR A 68 -0.808 19.319 24.160 1.00 0.00 N
|
| 544 |
+
ATOM 543 CA THR A 68 -1.519 19.646 22.929 1.00 0.00 C
|
| 545 |
+
ATOM 544 C THR A 68 -2.284 20.959 23.079 1.00 0.00 C
|
| 546 |
+
ATOM 545 CB THR A 68 -2.496 18.523 22.532 1.00 0.00 C
|
| 547 |
+
ATOM 546 O THR A 68 -2.716 21.309 24.179 1.00 0.00 O
|
| 548 |
+
ATOM 547 CG2 THR A 68 -3.165 18.824 21.195 1.00 0.00 C
|
| 549 |
+
ATOM 548 OG1 THR A 68 -1.776 17.289 22.426 1.00 0.00 O
|
| 550 |
+
ATOM 549 N TYR A 69 -2.463 21.622 21.963 1.00 0.00 N
|
| 551 |
+
ATOM 550 CA TYR A 69 -3.149 22.911 21.979 1.00 0.00 C
|
| 552 |
+
ATOM 551 C TYR A 69 -4.292 22.932 20.973 1.00 0.00 C
|
| 553 |
+
ATOM 552 CB TYR A 69 -2.165 24.046 21.678 1.00 0.00 C
|
| 554 |
+
ATOM 553 O TYR A 69 -4.145 22.459 19.844 1.00 0.00 O
|
| 555 |
+
ATOM 554 CG TYR A 69 -1.067 24.186 22.703 1.00 0.00 C
|
| 556 |
+
ATOM 555 CD1 TYR A 69 -1.199 25.063 23.779 1.00 0.00 C
|
| 557 |
+
ATOM 556 CD2 TYR A 69 0.105 23.445 22.600 1.00 0.00 C
|
| 558 |
+
ATOM 557 CE1 TYR A 69 -0.190 25.197 24.725 1.00 0.00 C
|
| 559 |
+
ATOM 558 CE2 TYR A 69 1.122 23.572 23.541 1.00 0.00 C
|
| 560 |
+
ATOM 559 OH TYR A 69 1.969 24.577 25.532 1.00 0.00 O
|
| 561 |
+
ATOM 560 CZ TYR A 69 0.965 24.448 24.599 1.00 0.00 C
|
| 562 |
+
ATOM 561 N ASP A 70 -5.414 23.465 21.436 1.00 0.00 N
|
| 563 |
+
ATOM 562 CA ASP A 70 -6.578 23.689 20.585 1.00 0.00 C
|
| 564 |
+
ATOM 563 C ASP A 70 -6.676 25.152 20.161 1.00 0.00 C
|
| 565 |
+
ATOM 564 CB ASP A 70 -7.860 23.263 21.305 1.00 0.00 C
|
| 566 |
+
ATOM 565 O ASP A 70 -6.578 26.054 20.996 1.00 0.00 O
|
| 567 |
+
ATOM 566 CG ASP A 70 -7.931 21.767 21.554 1.00 0.00 C
|
| 568 |
+
ATOM 567 OD1 ASP A 70 -7.207 21.001 20.881 1.00 0.00 O
|
| 569 |
+
ATOM 568 OD2 ASP A 70 -8.720 21.350 22.428 1.00 0.00 O
|
| 570 |
+
ATOM 569 N VAL A 71 -6.878 25.348 18.915 1.00 0.00 N
|
| 571 |
+
ATOM 570 CA VAL A 71 -7.072 26.700 18.403 1.00 0.00 C
|
| 572 |
+
ATOM 571 C VAL A 71 -8.118 26.687 17.292 1.00 0.00 C
|
| 573 |
+
ATOM 572 CB VAL A 71 -5.748 27.305 17.881 1.00 0.00 C
|
| 574 |
+
ATOM 573 O VAL A 71 -8.151 25.766 16.472 1.00 0.00 O
|
| 575 |
+
ATOM 574 CG1 VAL A 71 -5.242 26.527 16.667 1.00 0.00 C
|
| 576 |
+
ATOM 575 CG2 VAL A 71 -5.937 28.780 17.534 1.00 0.00 C
|
| 577 |
+
ATOM 576 N ASN A 72 -8.947 27.647 17.307 1.00 0.00 N
|
| 578 |
+
ATOM 577 CA ASN A 72 -9.954 27.797 16.261 1.00 0.00 C
|
| 579 |
+
ATOM 578 C ASN A 72 -9.480 28.740 15.159 1.00 0.00 C
|
| 580 |
+
ATOM 579 CB ASN A 72 -11.275 28.292 16.853 1.00 0.00 C
|
| 581 |
+
ATOM 580 O ASN A 72 -9.343 29.944 15.383 1.00 0.00 O
|
| 582 |
+
ATOM 581 CG ASN A 72 -11.942 27.259 17.739 1.00 0.00 C
|
| 583 |
+
ATOM 582 ND2 ASN A 72 -12.610 27.722 18.790 1.00 0.00 N
|
| 584 |
+
ATOM 583 OD1 ASN A 72 -11.857 26.055 17.483 1.00 0.00 O
|
| 585 |
+
ATOM 584 N TYR A 73 -9.206 28.231 14.019 1.00 0.00 N
|
| 586 |
+
ATOM 585 CA TYR A 73 -8.808 28.928 12.801 1.00 0.00 C
|
| 587 |
+
ATOM 586 C TYR A 73 -9.076 28.072 11.569 1.00 0.00 C
|
| 588 |
+
ATOM 587 CB TYR A 73 -7.325 29.309 12.859 1.00 0.00 C
|
| 589 |
+
ATOM 588 O TYR A 73 -8.495 26.996 11.415 1.00 0.00 O
|
| 590 |
+
ATOM 589 CG TYR A 73 -6.835 30.026 11.625 1.00 0.00 C
|
| 591 |
+
ATOM 590 CD1 TYR A 73 -7.216 31.339 11.359 1.00 0.00 C
|
| 592 |
+
ATOM 591 CD2 TYR A 73 -5.989 29.391 10.721 1.00 0.00 C
|
| 593 |
+
ATOM 592 CE1 TYR A 73 -6.768 32.003 10.222 1.00 0.00 C
|
| 594 |
+
ATOM 593 CE2 TYR A 73 -5.534 30.046 9.580 1.00 0.00 C
|
| 595 |
+
ATOM 594 OH TYR A 73 -5.481 32.001 8.213 1.00 0.00 O
|
| 596 |
+
ATOM 595 CZ TYR A 73 -5.929 31.349 9.340 1.00 0.00 C
|
| 597 |
+
ATOM 596 N ALA A 74 -10.052 28.594 10.696 1.00 0.00 N
|
| 598 |
+
ATOM 597 CA ALA A 74 -10.459 27.827 9.522 1.00 0.00 C
|
| 599 |
+
ATOM 598 C ALA A 74 -10.785 26.384 9.895 1.00 0.00 C
|
| 600 |
+
ATOM 599 CB ALA A 74 -9.365 27.864 8.458 1.00 0.00 C
|
| 601 |
+
ATOM 600 O ALA A 74 -10.360 25.449 9.213 1.00 0.00 O
|
| 602 |
+
ATOM 601 N GLY A 75 -11.671 26.212 10.951 1.00 0.00 N
|
| 603 |
+
ATOM 602 CA GLY A 75 -11.922 24.900 11.523 1.00 0.00 C
|
| 604 |
+
ATOM 603 C GLY A 75 -11.285 24.711 12.887 1.00 0.00 C
|
| 605 |
+
ATOM 604 O GLY A 75 -10.776 25.665 13.477 1.00 0.00 O
|
| 606 |
+
ATOM 605 N ASN A 76 -11.371 23.513 13.309 1.00 0.00 N
|
| 607 |
+
ATOM 606 CA ASN A 76 -10.765 23.156 14.588 1.00 0.00 C
|
| 608 |
+
ATOM 607 C ASN A 76 -9.358 22.595 14.404 1.00 0.00 C
|
| 609 |
+
ATOM 608 CB ASN A 76 -11.643 22.152 15.337 1.00 0.00 C
|
| 610 |
+
ATOM 609 O ASN A 76 -9.162 21.630 13.662 1.00 0.00 O
|
| 611 |
+
ATOM 610 CG ASN A 76 -13.007 22.715 15.686 1.00 0.00 C
|
| 612 |
+
ATOM 611 ND2 ASN A 76 -14.059 22.051 15.222 1.00 0.00 N
|
| 613 |
+
ATOM 612 OD1 ASN A 76 -13.115 23.740 16.365 1.00 0.00 O
|
| 614 |
+
ATOM 613 N ASN A 77 -8.433 23.240 15.085 1.00 0.00 N
|
| 615 |
+
ATOM 614 CA ASN A 77 -7.040 22.812 15.002 1.00 0.00 C
|
| 616 |
+
ATOM 615 C ASN A 77 -6.552 22.236 16.328 1.00 0.00 C
|
| 617 |
+
ATOM 616 CB ASN A 77 -6.146 23.975 14.568 1.00 0.00 C
|
| 618 |
+
ATOM 617 O ASN A 77 -6.871 22.763 17.395 1.00 0.00 O
|
| 619 |
+
ATOM 618 CG ASN A 77 -6.482 24.482 13.179 1.00 0.00 C
|
| 620 |
+
ATOM 619 ND2 ASN A 77 -7.400 25.439 13.104 1.00 0.00 N
|
| 621 |
+
ATOM 620 OD1 ASN A 77 -5.923 24.018 12.183 1.00 0.00 O
|
| 622 |
+
ATOM 621 N LYS A 78 -5.875 21.185 16.275 1.00 0.00 N
|
| 623 |
+
ATOM 622 CA LYS A 78 -5.101 20.617 17.375 1.00 0.00 C
|
| 624 |
+
ATOM 623 C LYS A 78 -3.631 20.472 16.994 1.00 0.00 C
|
| 625 |
+
ATOM 624 CB LYS A 78 -5.673 19.260 17.788 1.00 0.00 C
|
| 626 |
+
ATOM 625 O LYS A 78 -3.302 19.800 16.014 1.00 0.00 O
|
| 627 |
+
ATOM 626 CG LYS A 78 -7.057 19.335 18.414 1.00 0.00 C
|
| 628 |
+
ATOM 627 CD LYS A 78 -7.534 17.967 18.884 1.00 0.00 C
|
| 629 |
+
ATOM 628 CE LYS A 78 -8.970 18.017 19.387 1.00 0.00 C
|
| 630 |
+
ATOM 629 NZ LYS A 78 -9.277 16.876 20.300 1.00 0.00 N
|
| 631 |
+
ATOM 630 N PHE A 79 -2.768 21.154 17.788 1.00 0.00 N
|
| 632 |
+
ATOM 631 CA PHE A 79 -1.369 21.038 17.393 1.00 0.00 C
|
| 633 |
+
ATOM 632 C PHE A 79 -0.490 20.722 18.596 1.00 0.00 C
|
| 634 |
+
ATOM 633 CB PHE A 79 -0.892 22.329 16.718 1.00 0.00 C
|
| 635 |
+
ATOM 634 O PHE A 79 -0.906 20.907 19.742 1.00 0.00 O
|
| 636 |
+
ATOM 635 CG PHE A 79 -0.772 23.496 17.660 1.00 0.00 C
|
| 637 |
+
ATOM 636 CD1 PHE A 79 -1.826 24.387 17.824 1.00 0.00 C
|
| 638 |
+
ATOM 637 CD2 PHE A 79 0.396 23.703 18.382 1.00 0.00 C
|
| 639 |
+
ATOM 638 CE1 PHE A 79 -1.717 25.469 18.694 1.00 0.00 C
|
| 640 |
+
ATOM 639 CE2 PHE A 79 0.512 24.783 19.254 1.00 0.00 C
|
| 641 |
+
ATOM 640 CZ PHE A 79 -0.545 25.664 19.408 1.00 0.00 C
|
| 642 |
+
ATOM 641 N VAL A 80 0.704 20.237 18.327 1.00 0.00 N
|
| 643 |
+
ATOM 642 CA VAL A 80 1.762 19.973 19.298 1.00 0.00 C
|
| 644 |
+
ATOM 643 C VAL A 80 3.086 20.537 18.787 1.00 0.00 C
|
| 645 |
+
ATOM 644 CB VAL A 80 1.901 18.462 19.588 1.00 0.00 C
|
| 646 |
+
ATOM 645 O VAL A 80 3.286 20.666 17.577 1.00 0.00 O
|
| 647 |
+
ATOM 646 CG1 VAL A 80 0.601 17.899 20.158 1.00 0.00 C
|
| 648 |
+
ATOM 647 CG2 VAL A 80 2.302 17.711 18.319 1.00 0.00 C
|
| 649 |
+
ATOM 648 N VAL A 81 3.884 20.912 19.733 1.00 0.00 N
|
| 650 |
+
ATOM 649 CA VAL A 81 5.274 21.189 19.383 1.00 0.00 C
|
| 651 |
+
ATOM 650 C VAL A 81 6.048 19.878 19.266 1.00 0.00 C
|
| 652 |
+
ATOM 651 CB VAL A 81 5.946 22.114 20.422 1.00 0.00 C
|
| 653 |
+
ATOM 652 O VAL A 81 6.328 19.224 20.274 1.00 0.00 O
|
| 654 |
+
ATOM 653 CG1 VAL A 81 7.397 22.396 20.035 1.00 0.00 C
|
| 655 |
+
ATOM 654 CG2 VAL A 81 5.163 23.420 20.558 1.00 0.00 C
|
| 656 |
+
ATOM 655 N SER A 82 6.416 19.479 18.067 1.00 0.00 N
|
| 657 |
+
ATOM 656 CA SER A 82 7.006 18.171 17.807 1.00 0.00 C
|
| 658 |
+
ATOM 657 C SER A 82 8.520 18.201 17.988 1.00 0.00 C
|
| 659 |
+
ATOM 658 CB SER A 82 6.663 17.699 16.393 1.00 0.00 C
|
| 660 |
+
ATOM 659 O SER A 82 9.146 17.162 18.205 1.00 0.00 O
|
| 661 |
+
ATOM 660 OG SER A 82 5.276 17.432 16.275 1.00 0.00 O
|
| 662 |
+
ATOM 661 N TYR A 83 9.090 19.300 17.868 1.00 0.00 N
|
| 663 |
+
ATOM 662 CA TYR A 83 10.530 19.499 17.978 1.00 0.00 C
|
| 664 |
+
ATOM 663 C TYR A 83 10.858 20.957 18.273 1.00 0.00 C
|
| 665 |
+
ATOM 664 CB TYR A 83 11.233 19.056 16.691 1.00 0.00 C
|
| 666 |
+
ATOM 665 O TYR A 83 10.195 21.865 17.764 1.00 0.00 O
|
| 667 |
+
ATOM 666 CG TYR A 83 12.707 19.382 16.661 1.00 0.00 C
|
| 668 |
+
ATOM 667 CD1 TYR A 83 13.173 20.532 16.029 1.00 0.00 C
|
| 669 |
+
ATOM 668 CD2 TYR A 83 13.635 18.539 17.264 1.00 0.00 C
|
| 670 |
+
ATOM 669 CE1 TYR A 83 14.529 20.836 15.998 1.00 0.00 C
|
| 671 |
+
ATOM 670 CE2 TYR A 83 14.995 18.833 17.238 1.00 0.00 C
|
| 672 |
+
ATOM 671 OH TYR A 83 16.776 20.277 16.576 1.00 0.00 O
|
| 673 |
+
ATOM 672 CZ TYR A 83 15.432 19.982 16.604 1.00 0.00 C
|
| 674 |
+
ATOM 673 N ALA A 84 11.807 21.125 19.096 1.00 0.00 N
|
| 675 |
+
ATOM 674 CA ALA A 84 12.256 22.480 19.409 1.00 0.00 C
|
| 676 |
+
ATOM 675 C ALA A 84 13.769 22.524 19.606 1.00 0.00 C
|
| 677 |
+
ATOM 676 CB ALA A 84 11.545 22.999 20.657 1.00 0.00 C
|
| 678 |
+
ATOM 677 O ALA A 84 14.349 21.622 20.214 1.00 0.00 O
|
| 679 |
+
ATOM 678 N SER A 85 14.370 23.471 19.045 1.00 0.00 N
|
| 680 |
+
ATOM 679 CA SER A 85 15.767 23.821 19.276 1.00 0.00 C
|
| 681 |
+
ATOM 680 C SER A 85 15.924 25.312 19.555 1.00 0.00 C
|
| 682 |
+
ATOM 681 CB SER A 85 16.626 23.424 18.073 1.00 0.00 C
|
| 683 |
+
ATOM 682 O SER A 85 14.936 26.046 19.608 1.00 0.00 O
|
| 684 |
+
ATOM 683 OG SER A 85 16.443 24.336 17.003 1.00 0.00 O
|
| 685 |
+
ATOM 684 N GLU A 86 17.144 25.756 19.678 1.00 0.00 N
|
| 686 |
+
ATOM 685 CA GLU A 86 17.393 27.168 19.953 1.00 0.00 C
|
| 687 |
+
ATOM 686 C GLU A 86 16.977 28.042 18.774 1.00 0.00 C
|
| 688 |
+
ATOM 687 CB GLU A 86 18.871 27.400 20.284 1.00 0.00 C
|
| 689 |
+
ATOM 688 O GLU A 86 16.605 29.203 18.955 1.00 0.00 O
|
| 690 |
+
ATOM 689 CG GLU A 86 19.294 26.836 21.632 1.00 0.00 C
|
| 691 |
+
ATOM 690 CD GLU A 86 20.749 27.120 21.971 1.00 0.00 C
|
| 692 |
+
ATOM 691 OE1 GLU A 86 21.441 27.783 21.166 1.00 0.00 O
|
| 693 |
+
ATOM 692 OE2 GLU A 86 21.200 26.675 23.050 1.00 0.00 O
|
| 694 |
+
ATOM 693 N THR A 87 16.933 27.470 17.592 1.00 0.00 N
|
| 695 |
+
ATOM 694 CA THR A 87 16.754 28.338 16.434 1.00 0.00 C
|
| 696 |
+
ATOM 695 C THR A 87 15.518 27.930 15.638 1.00 0.00 C
|
| 697 |
+
ATOM 696 CB THR A 87 17.991 28.309 15.517 1.00 0.00 C
|
| 698 |
+
ATOM 697 O THR A 87 15.125 28.621 14.696 1.00 0.00 O
|
| 699 |
+
ATOM 698 CG2 THR A 87 19.215 28.879 16.227 1.00 0.00 C
|
| 700 |
+
ATOM 699 OG1 THR A 87 18.262 26.954 15.135 1.00 0.00 O
|
| 701 |
+
ATOM 700 N ALA A 88 14.812 26.755 16.027 1.00 0.00 N
|
| 702 |
+
ATOM 701 CA ALA A 88 13.736 26.251 15.177 1.00 0.00 C
|
| 703 |
+
ATOM 702 C ALA A 88 12.652 25.573 16.009 1.00 0.00 C
|
| 704 |
+
ATOM 703 CB ALA A 88 14.290 25.280 14.136 1.00 0.00 C
|
| 705 |
+
ATOM 704 O ALA A 88 12.926 25.054 17.093 1.00 0.00 O
|
| 706 |
+
ATOM 705 N LEU A 89 11.477 25.634 15.497 1.00 0.00 N
|
| 707 |
+
ATOM 706 CA LEU A 89 10.325 24.921 16.035 1.00 0.00 C
|
| 708 |
+
ATOM 707 C LEU A 89 9.609 24.138 14.938 1.00 0.00 C
|
| 709 |
+
ATOM 708 CB LEU A 89 9.351 25.898 16.699 1.00 0.00 C
|
| 710 |
+
ATOM 709 O LEU A 89 9.405 24.652 13.836 1.00 0.00 O
|
| 711 |
+
ATOM 710 CG LEU A 89 9.851 26.599 17.963 1.00 0.00 C
|
| 712 |
+
ATOM 711 CD1 LEU A 89 8.793 27.565 18.487 1.00 0.00 C
|
| 713 |
+
ATOM 712 CD2 LEU A 89 10.224 25.576 19.030 1.00 0.00 C
|
| 714 |
+
ATOM 713 N ILE A 90 9.316 22.905 15.234 1.00 0.00 N
|
| 715 |
+
ATOM 714 CA ILE A 90 8.442 22.132 14.359 1.00 0.00 C
|
| 716 |
+
ATOM 715 C ILE A 90 7.099 21.897 15.046 1.00 0.00 C
|
| 717 |
+
ATOM 716 CB ILE A 90 9.086 20.784 13.965 1.00 0.00 C
|
| 718 |
+
ATOM 717 O ILE A 90 7.049 21.382 16.166 1.00 0.00 O
|
| 719 |
+
ATOM 718 CG1 ILE A 90 10.399 21.019 13.209 1.00 0.00 C
|
| 720 |
+
ATOM 719 CG2 ILE A 90 8.115 19.945 13.129 1.00 0.00 C
|
| 721 |
+
ATOM 720 CD1 ILE A 90 11.190 19.749 12.930 1.00 0.00 C
|
| 722 |
+
ATOM 721 N ILE A 91 6.059 22.305 14.371 1.00 0.00 N
|
| 723 |
+
ATOM 722 CA ILE A 91 4.695 22.173 14.870 1.00 0.00 C
|
| 724 |
+
ATOM 723 C ILE A 91 3.917 21.195 13.994 1.00 0.00 C
|
| 725 |
+
ATOM 724 CB ILE A 91 3.975 23.540 14.915 1.00 0.00 C
|
| 726 |
+
ATOM 725 O ILE A 91 3.908 21.322 12.767 1.00 0.00 O
|
| 727 |
+
ATOM 726 CG1 ILE A 91 4.717 24.503 15.849 1.00 0.00 C
|
| 728 |
+
ATOM 727 CG2 ILE A 91 2.517 23.369 15.351 1.00 0.00 C
|
| 729 |
+
ATOM 728 CD1 ILE A 91 4.075 25.880 15.956 1.00 0.00 C
|
| 730 |
+
ATOM 729 N SER A 92 3.343 20.199 14.599 1.00 0.00 N
|
| 731 |
+
ATOM 730 CA SER A 92 2.414 19.301 13.920 1.00 0.00 C
|
| 732 |
+
ATOM 731 C SER A 92 0.966 19.660 14.239 1.00 0.00 C
|
| 733 |
+
ATOM 732 CB SER A 92 2.687 17.849 14.313 1.00 0.00 C
|
| 734 |
+
ATOM 733 O SER A 92 0.615 19.869 15.402 1.00 0.00 O
|
| 735 |
+
ATOM 734 OG SER A 92 3.982 17.450 13.900 1.00 0.00 O
|
| 736 |
+
ATOM 735 N ASN A 93 0.200 19.702 13.242 1.00 0.00 N
|
| 737 |
+
ATOM 736 CA ASN A 93 -1.166 20.201 13.374 1.00 0.00 C
|
| 738 |
+
ATOM 737 C ASN A 93 -2.161 19.310 12.637 1.00 0.00 C
|
| 739 |
+
ATOM 738 CB ASN A 93 -1.262 21.640 12.865 1.00 0.00 C
|
| 740 |
+
ATOM 739 O ASN A 93 -1.885 18.848 11.528 1.00 0.00 O
|
| 741 |
+
ATOM 740 CG ASN A 93 -2.644 22.234 13.054 1.00 0.00 C
|
| 742 |
+
ATOM 741 ND2 ASN A 93 -3.266 22.653 11.957 1.00 0.00 N
|
| 743 |
+
ATOM 742 OD1 ASN A 93 -3.149 22.318 14.176 1.00 0.00 O
|
| 744 |
+
ATOM 743 N ILE A 94 -3.256 19.079 13.243 1.00 0.00 N
|
| 745 |
+
ATOM 744 CA ILE A 94 -4.413 18.475 12.591 1.00 0.00 C
|
| 746 |
+
ATOM 745 C ILE A 94 -5.566 19.476 12.555 1.00 0.00 C
|
| 747 |
+
ATOM 746 CB ILE A 94 -4.851 17.177 13.305 1.00 0.00 C
|
| 748 |
+
ATOM 747 O ILE A 94 -5.939 20.040 13.586 1.00 0.00 O
|
| 749 |
+
ATOM 748 CG1 ILE A 94 -3.715 16.149 13.288 1.00 0.00 C
|
| 750 |
+
ATOM 749 CG2 ILE A 94 -6.118 16.607 12.659 1.00 0.00 C
|
| 751 |
+
ATOM 750 CD1 ILE A 94 -3.995 14.903 14.118 1.00 0.00 C
|
| 752 |
+
ATOM 751 N ASN A 95 -6.072 19.663 11.373 1.00 0.00 N
|
| 753 |
+
ATOM 752 CA ASN A 95 -7.228 20.530 11.168 1.00 0.00 C
|
| 754 |
+
ATOM 753 C ASN A 95 -8.448 19.737 10.710 1.00 0.00 C
|
| 755 |
+
ATOM 754 CB ASN A 95 -6.901 21.631 10.157 1.00 0.00 C
|
| 756 |
+
ATOM 755 O ASN A 95 -8.345 18.887 9.823 1.00 0.00 O
|
| 757 |
+
ATOM 756 CG ASN A 95 -8.117 22.449 9.771 1.00 0.00 C
|
| 758 |
+
ATOM 757 ND2 ASN A 95 -8.478 23.410 10.612 1.00 0.00 N
|
| 759 |
+
ATOM 758 OD1 ASN A 95 -8.728 22.218 8.724 1.00 0.00 O
|
| 760 |
+
ATOM 759 N VAL A 96 -9.582 20.056 11.341 1.00 0.00 N
|
| 761 |
+
ATOM 760 CA VAL A 96 -10.884 19.614 10.852 1.00 0.00 C
|
| 762 |
+
ATOM 761 C VAL A 96 -11.742 20.826 10.500 1.00 0.00 C
|
| 763 |
+
ATOM 762 CB VAL A 96 -11.610 18.730 11.892 1.00 0.00 C
|
| 764 |
+
ATOM 763 O VAL A 96 -12.072 21.636 11.369 1.00 0.00 O
|
| 765 |
+
ATOM 764 CG1 VAL A 96 -12.948 18.238 11.342 1.00 0.00 C
|
| 766 |
+
ATOM 765 CG2 VAL A 96 -10.729 17.550 12.296 1.00 0.00 C
|
| 767 |
+
ATOM 766 N ASP A 97 -12.024 20.952 9.258 1.00 0.00 N
|
| 768 |
+
ATOM 767 CA ASP A 97 -12.721 22.165 8.841 1.00 0.00 C
|
| 769 |
+
ATOM 768 C ASP A 97 -14.227 22.033 9.052 1.00 0.00 C
|
| 770 |
+
ATOM 769 CB ASP A 97 -12.421 22.477 7.373 1.00 0.00 C
|
| 771 |
+
ATOM 770 O ASP A 97 -14.695 21.047 9.625 1.00 0.00 O
|
| 772 |
+
ATOM 771 CG ASP A 97 -12.946 21.416 6.421 1.00 0.00 C
|
| 773 |
+
ATOM 772 OD1 ASP A 97 -13.843 20.638 6.811 1.00 0.00 O
|
| 774 |
+
ATOM 773 OD2 ASP A 97 -12.456 21.357 5.273 1.00 0.00 O
|
| 775 |
+
ATOM 774 N GLU A 98 -15.031 22.984 8.582 1.00 0.00 N
|
| 776 |
+
ATOM 775 CA GLU A 98 -16.463 23.050 8.856 1.00 0.00 C
|
| 777 |
+
ATOM 776 C GLU A 98 -17.212 21.920 8.156 1.00 0.00 C
|
| 778 |
+
ATOM 777 CB GLU A 98 -17.032 24.405 8.425 1.00 0.00 C
|
| 779 |
+
ATOM 778 O GLU A 98 -18.278 21.498 8.609 1.00 0.00 O
|
| 780 |
+
ATOM 779 CG GLU A 98 -16.543 25.573 9.268 1.00 0.00 C
|
| 781 |
+
ATOM 780 CD GLU A 98 -17.152 26.904 8.858 1.00 0.00 C
|
| 782 |
+
ATOM 781 OE1 GLU A 98 -17.927 26.940 7.876 1.00 0.00 O
|
| 783 |
+
ATOM 782 OE2 GLU A 98 -16.851 27.920 9.524 1.00 0.00 O
|
| 784 |
+
ATOM 783 N GLU A 99 -16.607 21.420 7.156 1.00 0.00 N
|
| 785 |
+
ATOM 784 CA GLU A 99 -17.225 20.334 6.402 1.00 0.00 C
|
| 786 |
+
ATOM 785 C GLU A 99 -16.794 18.972 6.939 1.00 0.00 C
|
| 787 |
+
ATOM 786 CB GLU A 99 -16.879 20.446 4.915 1.00 0.00 C
|
| 788 |
+
ATOM 787 O GLU A 99 -17.233 17.934 6.442 1.00 0.00 O
|
| 789 |
+
ATOM 788 CG GLU A 99 -17.468 21.674 4.237 1.00 0.00 C
|
| 790 |
+
ATOM 789 CD GLU A 99 -16.993 21.853 2.803 1.00 0.00 C
|
| 791 |
+
ATOM 790 OE1 GLU A 99 -16.328 20.939 2.265 1.00 0.00 O
|
| 792 |
+
ATOM 791 OE2 GLU A 99 -17.288 22.916 2.214 1.00 0.00 O
|
| 793 |
+
ATOM 792 N GLY A 100 -15.890 18.996 7.914 1.00 0.00 N
|
| 794 |
+
ATOM 793 CA GLY A 100 -15.452 17.755 8.534 1.00 0.00 C
|
| 795 |
+
ATOM 794 C GLY A 100 -14.222 17.161 7.875 1.00 0.00 C
|
| 796 |
+
ATOM 795 O GLY A 100 -13.816 16.042 8.200 1.00 0.00 O
|
| 797 |
+
ATOM 796 N ASP A 101 -13.687 17.851 6.836 1.00 0.00 N
|
| 798 |
+
ATOM 797 CA ASP A 101 -12.486 17.370 6.159 1.00 0.00 C
|
| 799 |
+
ATOM 798 C ASP A 101 -11.249 17.558 7.035 1.00 0.00 C
|
| 800 |
+
ATOM 799 CB ASP A 101 -12.299 18.090 4.822 1.00 0.00 C
|
| 801 |
+
ATOM 800 O ASP A 101 -11.039 18.634 7.598 1.00 0.00 O
|
| 802 |
+
ATOM 801 CG ASP A 101 -13.401 17.785 3.824 1.00 0.00 C
|
| 803 |
+
ATOM 802 OD1 ASP A 101 -13.986 16.682 3.880 1.00 0.00 O
|
| 804 |
+
ATOM 803 OD2 ASP A 101 -13.686 18.654 2.972 1.00 0.00 O
|
| 805 |
+
ATOM 804 N LYS A 102 -10.526 16.510 7.112 1.00 0.00 N
|
| 806 |
+
ATOM 805 CA LYS A 102 -9.325 16.496 7.941 1.00 0.00 C
|
| 807 |
+
ATOM 806 C LYS A 102 -8.079 16.782 7.108 1.00 0.00 C
|
| 808 |
+
ATOM 807 CB LYS A 102 -9.179 15.152 8.656 1.00 0.00 C
|
| 809 |
+
ATOM 808 O LYS A 102 -7.920 16.237 6.012 1.00 0.00 O
|
| 810 |
+
ATOM 809 CG LYS A 102 -8.007 15.089 9.624 1.00 0.00 C
|
| 811 |
+
ATOM 810 CD LYS A 102 -7.946 13.746 10.340 1.00 0.00 C
|
| 812 |
+
ATOM 811 CE LYS A 102 -6.656 13.596 11.137 1.00 0.00 C
|
| 813 |
+
ATOM 812 NZ LYS A 102 -6.610 12.297 11.874 1.00 0.00 N
|
| 814 |
+
ATOM 813 N THR A 103 -7.246 17.624 7.664 1.00 0.00 N
|
| 815 |
+
ATOM 814 CA THR A 103 -5.957 17.946 7.062 1.00 0.00 C
|
| 816 |
+
ATOM 815 C THR A 103 -4.838 17.849 8.095 1.00 0.00 C
|
| 817 |
+
ATOM 816 CB THR A 103 -5.966 19.357 6.443 1.00 0.00 C
|
| 818 |
+
ATOM 817 O THR A 103 -4.970 18.359 9.209 1.00 0.00 O
|
| 819 |
+
ATOM 818 CG2 THR A 103 -4.645 19.660 5.744 1.00 0.00 C
|
| 820 |
+
ATOM 819 OG1 THR A 103 -7.030 19.446 5.487 1.00 0.00 O
|
| 821 |
+
ATOM 820 N ILE A 104 -3.822 17.168 7.762 1.00 0.00 N
|
| 822 |
+
ATOM 821 CA ILE A 104 -2.631 17.061 8.599 1.00 0.00 C
|
| 823 |
+
ATOM 822 C ILE A 104 -1.533 17.972 8.053 1.00 0.00 C
|
| 824 |
+
ATOM 823 CB ILE A 104 -2.126 15.603 8.680 1.00 0.00 C
|
| 825 |
+
ATOM 824 O ILE A 104 -1.255 17.967 6.851 1.00 0.00 O
|
| 826 |
+
ATOM 825 CG1 ILE A 104 -3.238 14.681 9.194 1.00 0.00 C
|
| 827 |
+
ATOM 826 CG2 ILE A 104 -0.882 15.510 9.569 1.00 0.00 C
|
| 828 |
+
ATOM 827 CD1 ILE A 104 -2.899 13.199 9.114 1.00 0.00 C
|
| 829 |
+
ATOM 828 N MET A 105 -0.883 18.694 8.961 1.00 0.00 N
|
| 830 |
+
ATOM 829 CA MET A 105 0.139 19.650 8.544 1.00 0.00 C
|
| 831 |
+
ATOM 830 C MET A 105 1.332 19.620 9.493 1.00 0.00 C
|
| 832 |
+
ATOM 831 CB MET A 105 -0.441 21.064 8.478 1.00 0.00 C
|
| 833 |
+
ATOM 832 O MET A 105 1.193 19.250 10.661 1.00 0.00 O
|
| 834 |
+
ATOM 833 CG MET A 105 -1.503 21.241 7.405 1.00 0.00 C
|
| 835 |
+
ATOM 834 SD MET A 105 -2.348 22.866 7.513 1.00 0.00 S
|
| 836 |
+
ATOM 835 CE MET A 105 -3.391 22.588 8.971 1.00 0.00 C
|
| 837 |
+
ATOM 836 N THR A 106 2.455 19.936 8.979 1.00 0.00 N
|
| 838 |
+
ATOM 837 CA THR A 106 3.683 20.163 9.734 1.00 0.00 C
|
| 839 |
+
ATOM 838 C THR A 106 4.354 21.462 9.297 1.00 0.00 C
|
| 840 |
+
ATOM 839 CB THR A 106 4.668 18.991 9.565 1.00 0.00 C
|
| 841 |
+
ATOM 840 O THR A 106 4.516 21.710 8.101 1.00 0.00 O
|
| 842 |
+
ATOM 841 CG2 THR A 106 5.906 19.185 10.434 1.00 0.00 C
|
| 843 |
+
ATOM 842 OG1 THR A 106 4.018 17.771 9.944 1.00 0.00 O
|
| 844 |
+
ATOM 843 N GLY A 107 4.643 22.303 10.257 1.00 0.00 N
|
| 845 |
+
ATOM 844 CA GLY A 107 5.317 23.558 9.963 1.00 0.00 C
|
| 846 |
+
ATOM 845 C GLY A 107 6.692 23.659 10.597 1.00 0.00 C
|
| 847 |
+
ATOM 846 O GLY A 107 6.897 23.201 11.723 1.00 0.00 O
|
| 848 |
+
ATOM 847 N LEU A 108 7.638 24.216 9.898 1.00 0.00 N
|
| 849 |
+
ATOM 848 CA LEU A 108 8.955 24.584 10.404 1.00 0.00 C
|
| 850 |
+
ATOM 849 C LEU A 108 9.059 26.093 10.603 1.00 0.00 C
|
| 851 |
+
ATOM 850 CB LEU A 108 10.050 24.108 9.446 1.00 0.00 C
|
| 852 |
+
ATOM 851 O LEU A 108 8.924 26.860 9.647 1.00 0.00 O
|
| 853 |
+
ATOM 852 CG LEU A 108 11.487 24.465 9.827 1.00 0.00 C
|
| 854 |
+
ATOM 853 CD1 LEU A 108 11.857 23.825 11.162 1.00 0.00 C
|
| 855 |
+
ATOM 854 CD2 LEU A 108 12.456 24.029 8.733 1.00 0.00 C
|
| 856 |
+
ATOM 855 N LEU A 109 9.268 26.507 11.864 1.00 0.00 N
|
| 857 |
+
ATOM 856 CA LEU A 109 9.456 27.907 12.223 1.00 0.00 C
|
| 858 |
+
ATOM 857 C LEU A 109 10.905 28.178 12.616 1.00 0.00 C
|
| 859 |
+
ATOM 858 CB LEU A 109 8.522 28.298 13.371 1.00 0.00 C
|
| 860 |
+
ATOM 859 O LEU A 109 11.523 27.373 13.314 1.00 0.00 O
|
| 861 |
+
ATOM 860 CG LEU A 109 7.052 27.910 13.210 1.00 0.00 C
|
| 862 |
+
ATOM 861 CD1 LEU A 109 6.259 28.314 14.448 1.00 0.00 C
|
| 863 |
+
ATOM 862 CD2 LEU A 109 6.463 28.551 11.958 1.00 0.00 C
|
| 864 |
+
ATOM 863 N GLY A 110 11.365 29.247 12.176 1.00 0.00 N
|
| 865 |
+
ATOM 864 CA GLY A 110 12.700 29.685 12.549 1.00 0.00 C
|
| 866 |
+
ATOM 865 C GLY A 110 12.711 31.025 13.261 1.00 0.00 C
|
| 867 |
+
ATOM 866 O GLY A 110 11.750 31.791 13.168 1.00 0.00 O
|
| 868 |
+
ATOM 867 N LYS A 111 13.859 31.310 13.980 1.00 0.00 N
|
| 869 |
+
ATOM 868 CA LYS A 111 14.052 32.627 14.582 1.00 0.00 C
|
| 870 |
+
ATOM 869 C LYS A 111 14.428 33.663 13.527 1.00 0.00 C
|
| 871 |
+
ATOM 870 CB LYS A 111 15.131 32.568 15.665 1.00 0.00 C
|
| 872 |
+
ATOM 871 O LYS A 111 14.293 34.867 13.757 1.00 0.00 O
|
| 873 |
+
ATOM 872 CG LYS A 111 14.706 31.822 16.922 1.00 0.00 C
|
| 874 |
+
ATOM 873 CD LYS A 111 13.679 32.614 17.722 1.00 0.00 C
|
| 875 |
+
ATOM 874 CE LYS A 111 13.453 32.006 19.100 1.00 0.00 C
|
| 876 |
+
ATOM 875 NZ LYS A 111 12.444 32.777 19.886 1.00 0.00 N
|
| 877 |
+
ATOM 876 N GLY A 112 14.809 33.229 12.441 1.00 0.00 N
|
| 878 |
+
ATOM 877 CA GLY A 112 15.193 33.991 11.263 1.00 0.00 C
|
| 879 |
+
ATOM 878 C GLY A 112 15.023 33.216 9.970 1.00 0.00 C
|
| 880 |
+
ATOM 879 O GLY A 112 14.435 32.132 9.961 1.00 0.00 O
|
| 881 |
+
ATOM 880 N THR A 113 15.604 33.801 8.916 1.00 0.00 N
|
| 882 |
+
ATOM 881 CA THR A 113 15.400 33.208 7.600 1.00 0.00 C
|
| 883 |
+
ATOM 882 C THR A 113 16.415 32.097 7.344 1.00 0.00 C
|
| 884 |
+
ATOM 883 CB THR A 113 15.504 34.268 6.486 1.00 0.00 C
|
| 885 |
+
ATOM 884 O THR A 113 16.304 31.363 6.360 1.00 0.00 O
|
| 886 |
+
ATOM 885 CG2 THR A 113 14.411 35.322 6.628 1.00 0.00 C
|
| 887 |
+
ATOM 886 OG1 THR A 113 16.784 34.908 6.564 1.00 0.00 O
|
| 888 |
+
ATOM 887 N ASP A 114 17.410 32.002 8.228 1.00 0.00 N
|
| 889 |
+
ATOM 888 CA ASP A 114 18.438 30.978 8.071 1.00 0.00 C
|
| 890 |
+
ATOM 889 C ASP A 114 18.088 29.722 8.866 1.00 0.00 C
|
| 891 |
+
ATOM 890 CB ASP A 114 19.802 31.515 8.510 1.00 0.00 C
|
| 892 |
+
ATOM 891 O ASP A 114 18.076 29.744 10.099 1.00 0.00 O
|
| 893 |
+
ATOM 892 CG ASP A 114 20.335 32.601 7.592 1.00 0.00 C
|
| 894 |
+
ATOM 893 OD1 ASP A 114 19.978 32.617 6.394 1.00 0.00 O
|
| 895 |
+
ATOM 894 OD2 ASP A 114 21.120 33.448 8.071 1.00 0.00 O
|
| 896 |
+
ATOM 895 N ILE A 115 17.704 28.684 8.142 1.00 0.00 N
|
| 897 |
+
ATOM 896 CA ILE A 115 17.368 27.407 8.763 1.00 0.00 C
|
| 898 |
+
ATOM 897 C ILE A 115 18.560 26.459 8.671 1.00 0.00 C
|
| 899 |
+
ATOM 898 CB ILE A 115 16.124 26.770 8.106 1.00 0.00 C
|
| 900 |
+
ATOM 899 O ILE A 115 19.122 26.260 7.591 1.00 0.00 O
|
| 901 |
+
ATOM 900 CG1 ILE A 115 14.923 27.719 8.203 1.00 0.00 C
|
| 902 |
+
ATOM 901 CG2 ILE A 115 15.806 25.417 8.749 1.00 0.00 C
|
| 903 |
+
ATOM 902 CD1 ILE A 115 14.492 28.027 9.630 1.00 0.00 C
|
| 904 |
+
ATOM 903 N GLU A 116 18.972 25.989 9.765 1.00 0.00 N
|
| 905 |
+
ATOM 904 CA GLU A 116 20.073 25.031 9.787 1.00 0.00 C
|
| 906 |
+
ATOM 905 C GLU A 116 19.673 23.714 9.130 1.00 0.00 C
|
| 907 |
+
ATOM 906 CB GLU A 116 20.540 24.782 11.224 1.00 0.00 C
|
| 908 |
+
ATOM 907 O GLU A 116 18.518 23.292 9.227 1.00 0.00 O
|
| 909 |
+
ATOM 908 CG GLU A 116 21.068 26.027 11.924 1.00 0.00 C
|
| 910 |
+
ATOM 909 CD GLU A 116 21.648 25.740 13.300 1.00 0.00 C
|
| 911 |
+
ATOM 910 OE1 GLU A 116 21.703 24.556 13.702 1.00 0.00 O
|
| 912 |
+
ATOM 911 OE2 GLU A 116 22.051 26.709 13.982 1.00 0.00 O
|
| 913 |
+
ATOM 912 N ASP A 117 20.592 23.044 8.509 1.00 0.00 N
|
| 914 |
+
ATOM 913 CA ASP A 117 20.358 21.792 7.797 1.00 0.00 C
|
| 915 |
+
ATOM 914 C ASP A 117 19.758 20.737 8.724 1.00 0.00 C
|
| 916 |
+
ATOM 915 CB ASP A 117 21.658 21.272 7.181 1.00 0.00 C
|
| 917 |
+
ATOM 916 O ASP A 117 18.876 19.975 8.320 1.00 0.00 O
|
| 918 |
+
ATOM 917 CG ASP A 117 22.113 22.088 5.983 1.00 0.00 C
|
| 919 |
+
ATOM 918 OD1 ASP A 117 21.313 22.885 5.448 1.00 0.00 O
|
| 920 |
+
ATOM 919 OD2 ASP A 117 23.281 21.928 5.568 1.00 0.00 O
|
| 921 |
+
ATOM 920 N GLN A 118 20.226 20.642 9.843 1.00 0.00 N
|
| 922 |
+
ATOM 921 CA GLN A 118 19.739 19.640 10.785 1.00 0.00 C
|
| 923 |
+
ATOM 922 C GLN A 118 18.263 19.858 11.104 1.00 0.00 C
|
| 924 |
+
ATOM 923 CB GLN A 118 20.564 19.666 12.072 1.00 0.00 C
|
| 925 |
+
ATOM 924 O GLN A 118 17.514 18.897 11.293 1.00 0.00 O
|
| 926 |
+
ATOM 925 CG GLN A 118 20.452 20.971 12.848 1.00 0.00 C
|
| 927 |
+
ATOM 926 CD GLN A 118 21.269 20.966 14.127 1.00 0.00 C
|
| 928 |
+
ATOM 927 NE2 GLN A 118 21.132 22.022 14.922 1.00 0.00 N
|
| 929 |
+
ATOM 928 OE1 GLN A 118 22.015 20.020 14.398 1.00 0.00 O
|
| 930 |
+
ATOM 929 N ASP A 119 17.880 21.117 11.231 1.00 0.00 N
|
| 931 |
+
ATOM 930 CA ASP A 119 16.485 21.431 11.523 1.00 0.00 C
|
| 932 |
+
ATOM 931 C ASP A 119 15.587 21.098 10.334 1.00 0.00 C
|
| 933 |
+
ATOM 932 CB ASP A 119 16.334 22.907 11.899 1.00 0.00 C
|
| 934 |
+
ATOM 933 O ASP A 119 14.480 20.584 10.511 1.00 0.00 O
|
| 935 |
+
ATOM 934 CG ASP A 119 16.977 23.249 13.231 1.00 0.00 C
|
| 936 |
+
ATOM 935 OD1 ASP A 119 17.040 22.373 14.120 1.00 0.00 O
|
| 937 |
+
ATOM 936 OD2 ASP A 119 17.422 24.406 13.394 1.00 0.00 O
|
| 938 |
+
ATOM 937 N LEU A 120 16.061 21.338 9.138 1.00 0.00 N
|
| 939 |
+
ATOM 938 CA LEU A 120 15.303 21.001 7.937 1.00 0.00 C
|
| 940 |
+
ATOM 939 C LEU A 120 15.153 19.490 7.796 1.00 0.00 C
|
| 941 |
+
ATOM 940 CB LEU A 120 15.986 21.576 6.693 1.00 0.00 C
|
| 942 |
+
ATOM 941 O LEU A 120 14.075 18.998 7.456 1.00 0.00 O
|
| 943 |
+
ATOM 942 CG LEU A 120 15.286 21.324 5.358 1.00 0.00 C
|
| 944 |
+
ATOM 943 CD1 LEU A 120 13.853 21.841 5.404 1.00 0.00 C
|
| 945 |
+
ATOM 944 CD2 LEU A 120 16.060 21.976 4.216 1.00 0.00 C
|
| 946 |
+
ATOM 945 N GLU A 121 16.237 18.766 8.096 1.00 0.00 N
|
| 947 |
+
ATOM 946 CA GLU A 121 16.171 17.310 8.038 1.00 0.00 C
|
| 948 |
+
ATOM 947 C GLU A 121 15.196 16.760 9.074 1.00 0.00 C
|
| 949 |
+
ATOM 948 CB GLU A 121 17.560 16.700 8.247 1.00 0.00 C
|
| 950 |
+
ATOM 949 O GLU A 121 14.448 15.820 8.793 1.00 0.00 O
|
| 951 |
+
ATOM 950 CG GLU A 121 18.483 16.844 7.045 1.00 0.00 C
|
| 952 |
+
ATOM 951 CD GLU A 121 17.940 16.181 5.790 1.00 0.00 C
|
| 953 |
+
ATOM 952 OE1 GLU A 121 17.480 15.018 5.868 1.00 0.00 O
|
| 954 |
+
ATOM 953 OE2 GLU A 121 17.975 16.828 4.720 1.00 0.00 O
|
| 955 |
+
ATOM 954 N LYS A 122 15.189 17.335 10.240 1.00 0.00 N
|
| 956 |
+
ATOM 955 CA LYS A 122 14.231 16.929 11.264 1.00 0.00 C
|
| 957 |
+
ATOM 956 C LYS A 122 12.800 17.229 10.827 1.00 0.00 C
|
| 958 |
+
ATOM 957 CB LYS A 122 14.534 17.631 12.588 1.00 0.00 C
|
| 959 |
+
ATOM 958 O LYS A 122 11.896 16.420 11.046 1.00 0.00 O
|
| 960 |
+
ATOM 959 CG LYS A 122 13.696 17.134 13.757 1.00 0.00 C
|
| 961 |
+
ATOM 960 CD LYS A 122 13.937 15.655 14.029 1.00 0.00 C
|
| 962 |
+
ATOM 961 CE LYS A 122 13.208 15.188 15.281 1.00 0.00 C
|
| 963 |
+
ATOM 962 NZ LYS A 122 13.488 13.753 15.583 1.00 0.00 N
|
| 964 |
+
ATOM 963 N PHE A 123 12.614 18.344 10.210 1.00 0.00 N
|
| 965 |
+
ATOM 964 CA PHE A 123 11.302 18.703 9.687 1.00 0.00 C
|
| 966 |
+
ATOM 965 C PHE A 123 10.829 17.679 8.662 1.00 0.00 C
|
| 967 |
+
ATOM 966 CB PHE A 123 11.336 20.098 9.057 1.00 0.00 C
|
| 968 |
+
ATOM 967 O PHE A 123 9.683 17.227 8.710 1.00 0.00 O
|
| 969 |
+
ATOM 968 CG PHE A 123 10.108 20.432 8.254 1.00 0.00 C
|
| 970 |
+
ATOM 969 CD1 PHE A 123 8.901 20.705 8.886 1.00 0.00 C
|
| 971 |
+
ATOM 970 CD2 PHE A 123 10.162 20.473 6.866 1.00 0.00 C
|
| 972 |
+
ATOM 971 CE1 PHE A 123 7.763 21.015 8.144 1.00 0.00 C
|
| 973 |
+
ATOM 972 CE2 PHE A 123 9.028 20.782 6.119 1.00 0.00 C
|
| 974 |
+
ATOM 973 CZ PHE A 123 7.830 21.051 6.760 1.00 0.00 C
|
| 975 |
+
ATOM 974 N LYS A 124 11.675 17.313 7.785 1.00 0.00 N
|
| 976 |
+
ATOM 975 CA LYS A 124 11.315 16.321 6.775 1.00 0.00 C
|
| 977 |
+
ATOM 976 C LYS A 124 10.982 14.978 7.419 1.00 0.00 C
|
| 978 |
+
ATOM 977 CB LYS A 124 12.446 16.151 5.761 1.00 0.00 C
|
| 979 |
+
ATOM 978 O LYS A 124 10.063 14.284 6.979 1.00 0.00 O
|
| 980 |
+
ATOM 979 CG LYS A 124 12.644 17.351 4.848 1.00 0.00 C
|
| 981 |
+
ATOM 980 CD LYS A 124 13.783 17.122 3.862 1.00 0.00 C
|
| 982 |
+
ATOM 981 CE LYS A 124 13.941 18.296 2.905 1.00 0.00 C
|
| 983 |
+
ATOM 982 NZ LYS A 124 15.099 18.106 1.982 1.00 0.00 N
|
| 984 |
+
ATOM 983 N GLU A 125 11.740 14.613 8.419 1.00 0.00 N
|
| 985 |
+
ATOM 984 CA GLU A 125 11.473 13.382 9.156 1.00 0.00 C
|
| 986 |
+
ATOM 985 C GLU A 125 10.092 13.412 9.803 1.00 0.00 C
|
| 987 |
+
ATOM 986 CB GLU A 125 12.549 13.149 10.222 1.00 0.00 C
|
| 988 |
+
ATOM 987 O GLU A 125 9.316 12.464 9.666 1.00 0.00 O
|
| 989 |
+
ATOM 988 CG GLU A 125 12.347 11.876 11.030 1.00 0.00 C
|
| 990 |
+
ATOM 989 CD GLU A 125 13.348 11.722 12.165 1.00 0.00 C
|
| 991 |
+
ATOM 990 OE1 GLU A 125 14.299 12.532 12.251 1.00 0.00 O
|
| 992 |
+
ATOM 991 OE2 GLU A 125 13.181 10.783 12.974 1.00 0.00 O
|
| 993 |
+
ATOM 992 N VAL A 126 9.784 14.489 10.478 1.00 0.00 N
|
| 994 |
+
ATOM 993 CA VAL A 126 8.496 14.624 11.150 1.00 0.00 C
|
| 995 |
+
ATOM 994 C VAL A 126 7.373 14.642 10.115 1.00 0.00 C
|
| 996 |
+
ATOM 995 CB VAL A 126 8.440 15.899 12.021 1.00 0.00 C
|
| 997 |
+
ATOM 996 O VAL A 126 6.323 14.027 10.318 1.00 0.00 O
|
| 998 |
+
ATOM 997 CG1 VAL A 126 7.026 16.130 12.550 1.00 0.00 C
|
| 999 |
+
ATOM 998 CG2 VAL A 126 9.436 15.800 13.175 1.00 0.00 C
|
| 1000 |
+
ATOM 999 N THR A 127 7.587 15.330 9.022 1.00 0.00 N
|
| 1001 |
+
ATOM 1000 CA THR A 127 6.599 15.391 7.951 1.00 0.00 C
|
| 1002 |
+
ATOM 1001 C THR A 127 6.323 14.000 7.389 1.00 0.00 C
|
| 1003 |
+
ATOM 1002 CB THR A 127 7.062 16.324 6.817 1.00 0.00 C
|
| 1004 |
+
ATOM 1003 O THR A 127 5.166 13.625 7.185 1.00 0.00 O
|
| 1005 |
+
ATOM 1004 CG2 THR A 127 6.048 16.351 5.678 1.00 0.00 C
|
| 1006 |
+
ATOM 1005 OG1 THR A 127 7.221 17.651 7.332 1.00 0.00 O
|
| 1007 |
+
ATOM 1006 N ARG A 128 7.382 13.257 7.212 1.00 0.00 N
|
| 1008 |
+
ATOM 1007 CA ARG A 128 7.237 11.887 6.728 1.00 0.00 C
|
| 1009 |
+
ATOM 1008 C ARG A 128 6.490 11.026 7.742 1.00 0.00 C
|
| 1010 |
+
ATOM 1009 CB ARG A 128 8.607 11.274 6.429 1.00 0.00 C
|
| 1011 |
+
ATOM 1010 O ARG A 128 5.612 10.243 7.372 1.00 0.00 O
|
| 1012 |
+
ATOM 1011 CG ARG A 128 8.538 9.914 5.752 1.00 0.00 C
|
| 1013 |
+
ATOM 1012 CD ARG A 128 9.911 9.266 5.650 1.00 0.00 C
|
| 1014 |
+
ATOM 1013 NE ARG A 128 10.906 10.192 5.117 1.00 0.00 N
|
| 1015 |
+
ATOM 1014 NH1 ARG A 128 12.730 8.935 5.777 1.00 0.00 N
|
| 1016 |
+
ATOM 1015 NH2 ARG A 128 13.038 10.921 4.673 1.00 0.00 N
|
| 1017 |
+
ATOM 1016 CZ ARG A 128 12.223 10.014 5.191 1.00 0.00 C
|
| 1018 |
+
ATOM 1017 N GLU A 129 6.760 11.176 9.028 1.00 0.00 N
|
| 1019 |
+
ATOM 1018 CA GLU A 129 6.111 10.410 10.087 1.00 0.00 C
|
| 1020 |
+
ATOM 1019 C GLU A 129 4.618 10.720 10.158 1.00 0.00 C
|
| 1021 |
+
ATOM 1020 CB GLU A 129 6.772 10.694 11.439 1.00 0.00 C
|
| 1022 |
+
ATOM 1021 O GLU A 129 3.820 9.867 10.553 1.00 0.00 O
|
| 1023 |
+
ATOM 1022 CG GLU A 129 8.156 10.080 11.588 1.00 0.00 C
|
| 1024 |
+
ATOM 1023 CD GLU A 129 8.852 10.474 12.882 1.00 0.00 C
|
| 1025 |
+
ATOM 1024 OE1 GLU A 129 8.331 11.351 13.607 1.00 0.00 O
|
| 1026 |
+
ATOM 1025 OE2 GLU A 129 9.925 9.900 13.171 1.00 0.00 O
|
| 1027 |
+
ATOM 1026 N ASN A 130 4.332 11.949 9.726 1.00 0.00 N
|
| 1028 |
+
ATOM 1027 CA ASN A 130 2.935 12.367 9.740 1.00 0.00 C
|
| 1029 |
+
ATOM 1028 C ASN A 130 2.218 11.972 8.453 1.00 0.00 C
|
| 1030 |
+
ATOM 1029 CB ASN A 130 2.827 13.877 9.966 1.00 0.00 C
|
| 1031 |
+
ATOM 1030 O ASN A 130 1.058 12.333 8.246 1.00 0.00 O
|
| 1032 |
+
ATOM 1031 CG ASN A 130 3.091 14.273 11.405 1.00 0.00 C
|
| 1033 |
+
ATOM 1032 ND2 ASN A 130 3.481 15.524 11.614 1.00 0.00 N
|
| 1034 |
+
ATOM 1033 OD1 ASN A 130 2.947 13.459 12.322 1.00 0.00 O
|
| 1035 |
+
ATOM 1034 N GLY A 131 2.844 11.259 7.608 1.00 0.00 N
|
| 1036 |
+
ATOM 1035 CA GLY A 131 2.232 10.740 6.396 1.00 0.00 C
|
| 1037 |
+
ATOM 1036 C GLY A 131 2.135 11.770 5.287 1.00 0.00 C
|
| 1038 |
+
ATOM 1037 O GLY A 131 1.320 11.632 4.373 1.00 0.00 O
|
| 1039 |
+
ATOM 1038 N ILE A 132 2.923 12.773 5.341 1.00 0.00 N
|
| 1040 |
+
ATOM 1039 CA ILE A 132 2.935 13.828 4.333 1.00 0.00 C
|
| 1041 |
+
ATOM 1040 C ILE A 132 4.116 13.625 3.388 1.00 0.00 C
|
| 1042 |
+
ATOM 1041 CB ILE A 132 3.003 15.229 4.982 1.00 0.00 C
|
| 1043 |
+
ATOM 1042 O ILE A 132 5.270 13.595 3.823 1.00 0.00 O
|
| 1044 |
+
ATOM 1043 CG1 ILE A 132 1.830 15.426 5.950 1.00 0.00 C
|
| 1045 |
+
ATOM 1044 CG2 ILE A 132 3.016 16.321 3.908 1.00 0.00 C
|
| 1046 |
+
ATOM 1045 CD1 ILE A 132 2.013 16.589 6.915 1.00 0.00 C
|
| 1047 |
+
ATOM 1046 N PRO A 133 3.774 13.456 2.166 1.00 0.00 N
|
| 1048 |
+
ATOM 1047 CA PRO A 133 4.875 13.271 1.219 1.00 0.00 C
|
| 1049 |
+
ATOM 1048 C PRO A 133 5.721 14.530 1.043 1.00 0.00 C
|
| 1050 |
+
ATOM 1049 CB PRO A 133 4.162 12.904 -0.085 1.00 0.00 C
|
| 1051 |
+
ATOM 1050 O PRO A 133 5.212 15.644 1.185 1.00 0.00 O
|
| 1052 |
+
ATOM 1051 CG PRO A 133 2.785 13.464 0.063 1.00 0.00 C
|
| 1053 |
+
ATOM 1052 CD PRO A 133 2.438 13.499 1.524 1.00 0.00 C
|
| 1054 |
+
ATOM 1053 N GLU A 134 7.011 14.340 0.747 1.00 0.00 N
|
| 1055 |
+
ATOM 1054 CA GLU A 134 7.946 15.454 0.624 1.00 0.00 C
|
| 1056 |
+
ATOM 1055 C GLU A 134 7.542 16.392 -0.509 1.00 0.00 C
|
| 1057 |
+
ATOM 1056 CB GLU A 134 9.370 14.939 0.401 1.00 0.00 C
|
| 1058 |
+
ATOM 1057 O GLU A 134 7.834 17.589 -0.466 1.00 0.00 O
|
| 1059 |
+
ATOM 1058 CG GLU A 134 10.434 16.025 0.463 1.00 0.00 C
|
| 1060 |
+
ATOM 1059 CD GLU A 134 11.851 15.477 0.486 1.00 0.00 C
|
| 1061 |
+
ATOM 1060 OE1 GLU A 134 12.035 14.284 0.819 1.00 0.00 O
|
| 1062 |
+
ATOM 1061 OE2 GLU A 134 12.787 16.246 0.169 1.00 0.00 O
|
| 1063 |
+
ATOM 1062 N GLU A 135 6.922 15.841 -1.542 1.00 0.00 N
|
| 1064 |
+
ATOM 1063 CA GLU A 135 6.508 16.675 -2.667 1.00 0.00 C
|
| 1065 |
+
ATOM 1064 C GLU A 135 5.426 17.667 -2.249 1.00 0.00 C
|
| 1066 |
+
ATOM 1065 CB GLU A 135 6.009 15.808 -3.825 1.00 0.00 C
|
| 1067 |
+
ATOM 1066 O GLU A 135 5.129 18.614 -2.982 1.00 0.00 O
|
| 1068 |
+
ATOM 1067 CG GLU A 135 4.841 14.905 -3.457 1.00 0.00 C
|
| 1069 |
+
ATOM 1068 CD GLU A 135 5.268 13.495 -3.079 1.00 0.00 C
|
| 1070 |
+
ATOM 1069 OE1 GLU A 135 6.362 13.329 -2.491 1.00 0.00 O
|
| 1071 |
+
ATOM 1070 OE2 GLU A 135 4.504 12.549 -3.373 1.00 0.00 O
|
| 1072 |
+
ATOM 1071 N ASN A 136 4.865 17.460 -1.048 1.00 0.00 N
|
| 1073 |
+
ATOM 1072 CA ASN A 136 3.826 18.354 -0.549 1.00 0.00 C
|
| 1074 |
+
ATOM 1073 C ASN A 136 4.390 19.373 0.437 1.00 0.00 C
|
| 1075 |
+
ATOM 1074 CB ASN A 136 2.697 17.553 0.104 1.00 0.00 C
|
| 1076 |
+
ATOM 1075 O ASN A 136 3.646 19.956 1.228 1.00 0.00 O
|
| 1077 |
+
ATOM 1076 CG ASN A 136 1.812 16.857 -0.911 1.00 0.00 C
|
| 1078 |
+
ATOM 1077 ND2 ASN A 136 0.777 16.179 -0.429 1.00 0.00 N
|
| 1079 |
+
ATOM 1078 OD1 ASN A 136 2.057 16.928 -2.118 1.00 0.00 O
|
| 1080 |
+
ATOM 1079 N ILE A 137 5.649 19.572 0.459 1.00 0.00 N
|
| 1081 |
+
ATOM 1080 CA ILE A 137 6.313 20.586 1.272 1.00 0.00 C
|
| 1082 |
+
ATOM 1081 C ILE A 137 6.504 21.860 0.454 1.00 0.00 C
|
| 1083 |
+
ATOM 1082 CB ILE A 137 7.673 20.082 1.806 1.00 0.00 C
|
| 1084 |
+
ATOM 1083 O ILE A 137 6.957 21.807 -0.693 1.00 0.00 O
|
| 1085 |
+
ATOM 1084 CG1 ILE A 137 7.465 18.915 2.779 1.00 0.00 C
|
| 1086 |
+
ATOM 1085 CG2 ILE A 137 8.446 21.222 2.474 1.00 0.00 C
|
| 1087 |
+
ATOM 1086 CD1 ILE A 137 8.755 18.222 3.198 1.00 0.00 C
|
| 1088 |
+
ATOM 1087 N VAL A 138 6.137 22.955 1.019 1.00 0.00 N
|
| 1089 |
+
ATOM 1088 CA VAL A 138 6.248 24.252 0.361 1.00 0.00 C
|
| 1090 |
+
ATOM 1089 C VAL A 138 7.182 25.159 1.160 1.00 0.00 C
|
| 1091 |
+
ATOM 1090 CB VAL A 138 4.866 24.924 0.194 1.00 0.00 C
|
| 1092 |
+
ATOM 1091 O VAL A 138 7.115 25.200 2.391 1.00 0.00 O
|
| 1093 |
+
ATOM 1092 CG1 VAL A 138 5.016 26.329 -0.386 1.00 0.00 C
|
| 1094 |
+
ATOM 1093 CG2 VAL A 138 3.962 24.070 -0.691 1.00 0.00 C
|
| 1095 |
+
ATOM 1094 N ASN A 139 8.039 25.812 0.462 1.00 0.00 N
|
| 1096 |
+
ATOM 1095 CA ASN A 139 8.877 26.858 1.039 1.00 0.00 C
|
| 1097 |
+
ATOM 1096 C ASN A 139 8.119 28.176 1.173 1.00 0.00 C
|
| 1098 |
+
ATOM 1097 CB ASN A 139 10.141 27.057 0.200 1.00 0.00 C
|
| 1099 |
+
ATOM 1098 O ASN A 139 7.884 28.865 0.179 1.00 0.00 O
|
| 1100 |
+
ATOM 1099 CG ASN A 139 11.115 28.032 0.832 1.00 0.00 C
|
| 1101 |
+
ATOM 1100 ND2 ASN A 139 12.362 28.001 0.379 1.00 0.00 N
|
| 1102 |
+
ATOM 1101 OD1 ASN A 139 10.749 28.805 1.720 1.00 0.00 O
|
| 1103 |
+
ATOM 1102 N ILE A 140 7.767 28.542 2.376 1.00 0.00 N
|
| 1104 |
+
ATOM 1103 CA ILE A 140 6.871 29.649 2.691 1.00 0.00 C
|
| 1105 |
+
ATOM 1104 C ILE A 140 7.671 30.946 2.800 1.00 0.00 C
|
| 1106 |
+
ATOM 1105 CB ILE A 140 6.090 29.390 4.000 1.00 0.00 C
|
| 1107 |
+
ATOM 1106 O ILE A 140 7.140 32.032 2.559 1.00 0.00 O
|
| 1108 |
+
ATOM 1107 CG1 ILE A 140 5.219 28.136 3.861 1.00 0.00 C
|
| 1109 |
+
ATOM 1108 CG2 ILE A 140 5.241 30.608 4.373 1.00 0.00 C
|
| 1110 |
+
ATOM 1109 CD1 ILE A 140 4.080 28.281 2.863 1.00 0.00 C
|
| 1111 |
+
ATOM 1110 N ILE A 141 8.936 30.828 3.267 1.00 0.00 N
|
| 1112 |
+
ATOM 1111 CA ILE A 141 9.726 32.017 3.570 1.00 0.00 C
|
| 1113 |
+
ATOM 1112 C ILE A 141 9.882 32.868 2.312 1.00 0.00 C
|
| 1114 |
+
ATOM 1113 CB ILE A 141 11.112 31.645 4.141 1.00 0.00 C
|
| 1115 |
+
ATOM 1114 O ILE A 141 9.883 34.099 2.385 1.00 0.00 O
|
| 1116 |
+
ATOM 1115 CG1 ILE A 141 11.777 32.872 4.774 1.00 0.00 C
|
| 1117 |
+
ATOM 1116 CG2 ILE A 141 12.002 31.041 3.049 1.00 0.00 C
|
| 1118 |
+
ATOM 1117 CD1 ILE A 141 12.836 32.536 5.815 1.00 0.00 C
|
| 1119 |
+
ATOM 1118 N GLU A 142 9.887 32.236 1.136 1.00 0.00 N
|
| 1120 |
+
ATOM 1119 CA GLU A 142 10.088 32.941 -0.125 1.00 0.00 C
|
| 1121 |
+
ATOM 1120 C GLU A 142 8.819 33.670 -0.560 1.00 0.00 C
|
| 1122 |
+
ATOM 1121 CB GLU A 142 10.536 31.969 -1.220 1.00 0.00 C
|
| 1123 |
+
ATOM 1122 O GLU A 142 8.856 34.502 -1.469 1.00 0.00 O
|
| 1124 |
+
ATOM 1123 CG GLU A 142 11.941 31.419 -1.016 1.00 0.00 C
|
| 1125 |
+
ATOM 1124 CD GLU A 142 12.410 30.532 -2.159 1.00 0.00 C
|
| 1126 |
+
ATOM 1125 OE1 GLU A 142 11.606 30.247 -3.075 1.00 0.00 O
|
| 1127 |
+
ATOM 1126 OE2 GLU A 142 13.591 30.120 -2.137 1.00 0.00 O
|
| 1128 |
+
ATOM 1127 N ARG A 143 7.742 33.419 0.113 1.00 0.00 N
|
| 1129 |
+
ATOM 1128 CA ARG A 143 6.451 33.991 -0.256 1.00 0.00 C
|
| 1130 |
+
ATOM 1129 C ARG A 143 6.021 35.061 0.741 1.00 0.00 C
|
| 1131 |
+
ATOM 1130 CB ARG A 143 5.383 32.898 -0.344 1.00 0.00 C
|
| 1132 |
+
ATOM 1131 O ARG A 143 4.982 35.701 0.564 1.00 0.00 O
|
| 1133 |
+
ATOM 1132 CG ARG A 143 5.681 31.829 -1.383 1.00 0.00 C
|
| 1134 |
+
ATOM 1133 CD ARG A 143 4.591 30.766 -1.427 1.00 0.00 C
|
| 1135 |
+
ATOM 1134 NE ARG A 143 4.921 29.694 -2.362 1.00 0.00 N
|
| 1136 |
+
ATOM 1135 NH1 ARG A 143 2.931 28.555 -2.080 1.00 0.00 N
|
| 1137 |
+
ATOM 1136 NH2 ARG A 143 4.524 27.749 -3.516 1.00 0.00 N
|
| 1138 |
+
ATOM 1137 CZ ARG A 143 4.124 28.669 -2.650 1.00 0.00 C
|
| 1139 |
+
ATOM 1138 N ASP A 144 6.815 35.178 1.830 1.00 0.00 N
|
| 1140 |
+
ATOM 1139 CA ASP A 144 6.448 36.114 2.888 1.00 0.00 C
|
| 1141 |
+
ATOM 1140 C ASP A 144 6.757 37.553 2.480 1.00 0.00 C
|
| 1142 |
+
ATOM 1141 CB ASP A 144 7.179 35.769 4.187 1.00 0.00 C
|
| 1143 |
+
ATOM 1142 O ASP A 144 7.918 37.964 2.461 1.00 0.00 O
|
| 1144 |
+
ATOM 1143 CG ASP A 144 6.641 36.525 5.389 1.00 0.00 C
|
| 1145 |
+
ATOM 1144 OD1 ASP A 144 5.810 37.442 5.211 1.00 0.00 O
|
| 1146 |
+
ATOM 1145 OD2 ASP A 144 7.053 36.203 6.524 1.00 0.00 O
|
| 1147 |
+
ATOM 1146 N ASP A 145 5.775 38.270 2.041 1.00 0.00 N
|
| 1148 |
+
ATOM 1147 CA ASP A 145 5.923 39.689 1.734 1.00 0.00 C
|
| 1149 |
+
ATOM 1148 C ASP A 145 5.015 40.539 2.621 1.00 0.00 C
|
| 1150 |
+
ATOM 1149 CB ASP A 145 5.615 39.954 0.259 1.00 0.00 C
|
| 1151 |
+
ATOM 1150 O ASP A 145 4.654 41.659 2.255 1.00 0.00 O
|
| 1152 |
+
ATOM 1151 CG ASP A 145 4.212 39.533 -0.139 1.00 0.00 C
|
| 1153 |
+
ATOM 1152 OD1 ASP A 145 3.488 38.954 0.698 1.00 0.00 O
|
| 1154 |
+
ATOM 1153 OD2 ASP A 145 3.829 39.780 -1.304 1.00 0.00 O
|
| 1155 |
+
ATOM 1154 N CYS A 146 4.590 39.951 3.720 1.00 0.00 N
|
| 1156 |
+
ATOM 1155 CA CYS A 146 3.747 40.653 4.681 1.00 0.00 C
|
| 1157 |
+
ATOM 1156 C CYS A 146 4.590 41.478 5.646 1.00 0.00 C
|
| 1158 |
+
ATOM 1157 CB CYS A 146 2.885 39.662 5.462 1.00 0.00 C
|
| 1159 |
+
ATOM 1158 O CYS A 146 5.795 41.252 5.774 1.00 0.00 O
|
| 1160 |
+
ATOM 1159 SG CYS A 146 1.705 38.757 4.436 1.00 0.00 S
|
| 1161 |
+
ATOM 1160 N PRO A 147 3.972 42.437 6.232 1.00 0.00 N
|
| 1162 |
+
ATOM 1161 CA PRO A 147 4.712 43.292 7.163 1.00 0.00 C
|
| 1163 |
+
ATOM 1162 C PRO A 147 5.386 42.501 8.281 1.00 0.00 C
|
| 1164 |
+
ATOM 1163 CB PRO A 147 3.630 44.218 7.726 1.00 0.00 C
|
| 1165 |
+
ATOM 1164 O PRO A 147 4.929 41.411 8.635 1.00 0.00 O
|
| 1166 |
+
ATOM 1165 CG PRO A 147 2.576 44.261 6.667 1.00 0.00 C
|
| 1167 |
+
ATOM 1166 CD PRO A 147 2.519 42.918 5.997 1.00 0.00 C
|
| 1168 |
+
ATOM 1167 N ALA A 148 6.449 42.903 8.761 1.00 0.00 N
|
| 1169 |
+
ATOM 1168 CA ALA A 148 7.142 42.246 9.865 1.00 0.00 C
|
| 1170 |
+
ATOM 1169 C ALA A 148 6.305 42.289 11.141 1.00 0.00 C
|
| 1171 |
+
ATOM 1170 CB ALA A 148 8.502 42.896 10.103 1.00 0.00 C
|
| 1172 |
+
ATOM 1171 O ALA A 148 5.558 43.244 11.368 1.00 0.00 O
|
| 1173 |
+
ATOM 1172 OXT ALA A 148 6.824 41.236 11.426 1.00 0.00 O
|
| 1174 |
+
TER 1173 ALA A 148
|
| 1175 |
+
CONECT 440 1159
|
| 1176 |
+
CONECT 1159 440
|
| 1177 |
+
END
|
1dzk/1dzk_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1htf/1htf_ligand.mol2
ADDED
|
@@ -0,0 +1,179 @@
|
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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 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:45 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1htf_ligand
|
| 7 |
+
80 83 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 C 18.5650 4.3310 1.2190 C.3 1 G26 0.0761
|
| 14 |
+
2 C1 18.4580 3.2440 2.2930 C.3 1 G26 0.0824
|
| 15 |
+
3 C2 17.5490 5.1160 3.5890 C.3 1 G26 0.0683
|
| 16 |
+
4 C3 18.4590 5.3740 4.7890 C.3 1 G26 0.1837
|
| 17 |
+
5 C4 18.4600 6.8680 5.1520 C.2 1 G26 0.2101
|
| 18 |
+
6 C5 17.4080 4.3540 0.2220 C.3 1 G26 -0.0430
|
| 19 |
+
7 C6 19.9170 4.3570 0.5260 C.3 1 G26 -0.0430
|
| 20 |
+
8 C7 18.2080 1.8540 1.7090 C.2 1 G26 0.2264
|
| 21 |
+
9 C8 19.2390 0.0440 0.4170 C.3 1 G26 0.0746
|
| 22 |
+
10 C9 19.6500 8.7030 6.2390 C.3 1 G26 0.0645
|
| 23 |
+
11 C10 20.3880 0.0370 -0.5970 C.3 1 G26 0.0690
|
| 24 |
+
12 C11 18.8590 3.4980 6.2450 C.2 1 G26 0.1899
|
| 25 |
+
13 C12 18.2710 2.4920 7.2150 C.3 1 G26 0.0705
|
| 26 |
+
14 C13 17.6780 0.9130 5.3720 C.ar 1 G26 -0.0580
|
| 27 |
+
15 C14 18.3280 1.1290 6.5770 C.ar 1 G26 -0.0243
|
| 28 |
+
16 C15 19.0210 0.0980 7.1770 C.ar 1 G26 -0.0580
|
| 29 |
+
17 C16 19.0570 -1.1300 6.5620 C.ar 1 G26 -0.0681
|
| 30 |
+
18 C17 18.4150 -1.3290 5.3570 C.ar 1 G26 -0.0684
|
| 31 |
+
19 C18 17.7190 -0.3100 4.7600 C.ar 1 G26 -0.0681
|
| 32 |
+
20 C19 19.1970 -1.2060 1.3200 C.3 1 G26 0.0061
|
| 33 |
+
21 C20 18.2030 -4.8560 -0.7260 C.ar 1 G26 -0.0687
|
| 34 |
+
22 C21 19.5250 -4.4950 -0.5790 C.ar 1 G26 -0.0686
|
| 35 |
+
23 C22 19.8590 -3.3270 0.0720 C.ar 1 G26 -0.0603
|
| 36 |
+
24 C23 18.8680 -2.5060 0.5820 C.ar 1 G26 -0.0408
|
| 37 |
+
25 C24 17.5550 -2.8900 0.4210 C.ar 1 G26 -0.0603
|
| 38 |
+
26 C25 17.2110 -4.0550 -0.2240 C.ar 1 G26 -0.0686
|
| 39 |
+
27 C26 19.4510 9.8560 9.8350 C.ar 1 G26 -0.0685
|
| 40 |
+
28 C27 18.0980 9.7760 10.0850 C.ar 1 G26 -0.0687
|
| 41 |
+
29 C28 17.2430 9.3340 9.0970 C.ar 1 G26 -0.0685
|
| 42 |
+
30 C29 17.7420 8.9760 7.8590 C.ar 1 G26 -0.0584
|
| 43 |
+
31 C30 19.0980 9.0560 7.6010 C.ar 1 G26 -0.0210
|
| 44 |
+
32 C31 19.9470 9.4960 8.5990 C.ar 1 G26 -0.0584
|
| 45 |
+
33 N 17.4500 3.7180 3.2440 N.4 1 G26 0.2601
|
| 46 |
+
34 N1 19.2830 1.2850 1.1750 N.am 1 G26 -0.2751
|
| 47 |
+
35 N2 18.0550 4.4920 5.8910 N.am 1 G26 -0.2585
|
| 48 |
+
36 N3 19.5100 7.3020 5.8370 N.am 1 G26 -0.2735
|
| 49 |
+
37 O 17.1220 1.3050 1.7020 O.2 1 G26 -0.3908
|
| 50 |
+
38 O1 17.5570 7.6270 4.8440 O.2 1 G26 -0.3941
|
| 51 |
+
39 O2 20.0010 3.3940 5.8350 O.2 1 G26 -0.3939
|
| 52 |
+
40 O4 21.6500 -0.0540 0.0440 O.3 1 G26 -0.3926
|
| 53 |
+
41 S 18.3550 5.8670 2.1630 S.3 1 G26 -0.0893
|
| 54 |
+
42 H1 19.4196 3.1888 2.8242 H 1 G26 0.1113
|
| 55 |
+
43 H2 16.5513 5.5423 3.7705 H 1 G26 0.1025
|
| 56 |
+
44 H3 19.4877 5.1049 4.5072 H 1 G26 0.0868
|
| 57 |
+
45 H4 17.5687 5.1614 -0.5075 H 1 G26 0.0246
|
| 58 |
+
46 H5 16.4642 4.5280 0.7595 H 1 G26 0.0246
|
| 59 |
+
47 H6 17.3580 3.3892 -0.3040 H 1 G26 0.0246
|
| 60 |
+
48 H7 20.7165 4.3392 1.2813 H 1 G26 0.0246
|
| 61 |
+
49 H8 20.0025 5.2731 -0.0769 H 1 G26 0.0246
|
| 62 |
+
50 H9 20.0108 3.4775 -0.1280 H 1 G26 0.0246
|
| 63 |
+
51 H10 18.3007 0.0439 -0.1570 H 1 G26 0.0601
|
| 64 |
+
52 H11 19.1290 9.3215 5.4933 H 1 G26 0.0683
|
| 65 |
+
53 H12 20.7220 8.9494 6.2354 H 1 G26 0.0683
|
| 66 |
+
54 H13 20.3520 0.9668 -1.1837 H 1 G26 0.0582
|
| 67 |
+
55 H14 20.2659 -0.8254 -1.2688 H 1 G26 0.0582
|
| 68 |
+
56 H15 17.2262 2.7555 7.4360 H 1 G26 0.0659
|
| 69 |
+
57 H16 18.8540 2.4904 8.1478 H 1 G26 0.0659
|
| 70 |
+
58 H17 17.1294 1.7246 4.9079 H 1 G26 0.0561
|
| 71 |
+
59 H18 19.5303 0.2547 8.1210 H 1 G26 0.0561
|
| 72 |
+
60 H19 19.5939 -1.9489 7.0270 H 1 G26 0.0600
|
| 73 |
+
61 H20 18.4614 -2.3003 4.8779 H 1 G26 0.0561
|
| 74 |
+
62 H21 17.2088 -0.4708 3.8172 H 1 G26 0.0600
|
| 75 |
+
63 H22 18.4318 -1.0463 2.0939 H 1 G26 0.0449
|
| 76 |
+
64 H23 20.1820 -1.3202 1.7962 H 1 G26 0.0449
|
| 77 |
+
65 H24 17.9474 -5.7756 -1.2399 H 1 G26 0.0559
|
| 78 |
+
66 H25 20.3058 -5.1328 -0.9773 H 1 G26 0.0599
|
| 79 |
+
67 H26 20.9010 -3.0504 0.1850 H 1 G26 0.0557
|
| 80 |
+
68 H27 16.7694 -2.2550 0.8144 H 1 G26 0.0557
|
| 81 |
+
69 H28 16.1697 -4.3356 -0.3337 H 1 G26 0.0599
|
| 82 |
+
70 H29 20.1256 10.2019 10.6098 H 1 G26 0.0599
|
| 83 |
+
71 H30 17.7069 10.0596 11.0554 H 1 G26 0.0559
|
| 84 |
+
72 H31 16.1787 9.2674 9.2918 H 1 G26 0.0599
|
| 85 |
+
73 H32 17.0660 8.6303 7.0853 H 1 G26 0.0557
|
| 86 |
+
74 H33 21.0123 9.5588 8.4088 H 1 G26 0.0557
|
| 87 |
+
75 H34 17.5411 3.1794 4.0911 H 1 G26 0.2050
|
| 88 |
+
76 H35 16.5400 3.5588 2.8408 H 1 G26 0.2050
|
| 89 |
+
77 H36 20.1683 1.7328 1.3005 H 1 G26 0.1858
|
| 90 |
+
78 H37 17.1878 4.6382 6.3670 H 1 G26 0.1886
|
| 91 |
+
79 H38 20.2280 6.6522 6.0865 H 1 G26 0.1878
|
| 92 |
+
80 H39 21.6902 -0.8577 0.5489 H 1 G26 0.2095
|
| 93 |
+
@<TRIPOS>BOND
|
| 94 |
+
1 1 2 1
|
| 95 |
+
2 1 6 1
|
| 96 |
+
3 1 7 1
|
| 97 |
+
4 41 1 1
|
| 98 |
+
5 2 8 1
|
| 99 |
+
6 33 2 1
|
| 100 |
+
7 4 3 1
|
| 101 |
+
8 3 33 1
|
| 102 |
+
9 3 41 1
|
| 103 |
+
10 5 4 1
|
| 104 |
+
11 4 35 1
|
| 105 |
+
12 36 5 am
|
| 106 |
+
13 5 38 2
|
| 107 |
+
14 8 34 am
|
| 108 |
+
15 8 37 2
|
| 109 |
+
16 9 11 1
|
| 110 |
+
17 9 20 1
|
| 111 |
+
18 34 9 1
|
| 112 |
+
19 11 40 1
|
| 113 |
+
20 12 13 1
|
| 114 |
+
21 35 12 am
|
| 115 |
+
22 12 39 2
|
| 116 |
+
23 13 15 1
|
| 117 |
+
24 15 16 ar
|
| 118 |
+
25 16 17 ar
|
| 119 |
+
26 17 18 ar
|
| 120 |
+
27 18 19 ar
|
| 121 |
+
28 20 24 1
|
| 122 |
+
29 22 21 ar
|
| 123 |
+
30 23 22 ar
|
| 124 |
+
31 24 23 ar
|
| 125 |
+
32 24 25 ar
|
| 126 |
+
33 25 26 ar
|
| 127 |
+
34 26 21 ar
|
| 128 |
+
35 27 28 ar
|
| 129 |
+
36 32 27 ar
|
| 130 |
+
37 29 28 ar
|
| 131 |
+
38 30 29 ar
|
| 132 |
+
39 31 30 ar
|
| 133 |
+
40 31 32 ar
|
| 134 |
+
41 10 36 1
|
| 135 |
+
42 10 31 1
|
| 136 |
+
43 19 14 ar
|
| 137 |
+
44 15 14 ar
|
| 138 |
+
45 2 42 1
|
| 139 |
+
46 3 43 1
|
| 140 |
+
47 4 44 1
|
| 141 |
+
48 6 45 1
|
| 142 |
+
49 6 46 1
|
| 143 |
+
50 6 47 1
|
| 144 |
+
51 7 48 1
|
| 145 |
+
52 7 49 1
|
| 146 |
+
53 7 50 1
|
| 147 |
+
54 9 51 1
|
| 148 |
+
55 10 52 1
|
| 149 |
+
56 10 53 1
|
| 150 |
+
57 11 54 1
|
| 151 |
+
58 11 55 1
|
| 152 |
+
59 13 56 1
|
| 153 |
+
60 13 57 1
|
| 154 |
+
61 14 58 1
|
| 155 |
+
62 16 59 1
|
| 156 |
+
63 17 60 1
|
| 157 |
+
64 18 61 1
|
| 158 |
+
65 19 62 1
|
| 159 |
+
66 20 63 1
|
| 160 |
+
67 20 64 1
|
| 161 |
+
68 21 65 1
|
| 162 |
+
69 22 66 1
|
| 163 |
+
70 23 67 1
|
| 164 |
+
71 25 68 1
|
| 165 |
+
72 26 69 1
|
| 166 |
+
73 27 70 1
|
| 167 |
+
74 28 71 1
|
| 168 |
+
75 29 72 1
|
| 169 |
+
76 30 73 1
|
| 170 |
+
77 32 74 1
|
| 171 |
+
78 33 75 1
|
| 172 |
+
79 33 76 1
|
| 173 |
+
80 34 77 1
|
| 174 |
+
81 35 78 1
|
| 175 |
+
82 36 79 1
|
| 176 |
+
83 40 80 1
|
| 177 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 178 |
+
1 G26 1
|
| 179 |
+
|
1htf/1htf_ligand.sdf
ADDED
|
@@ -0,0 +1,169 @@
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|
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|
| 1 |
+
1htf_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
80 83 0 0 0 0 0 0 0 0999 V2000
|
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18.4150 -1.3290 5.3570 C 0 0 0 0 0
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18.4617 -2.3056 4.8752 H 0 0 0 0 0
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16.1640 -4.3372 -0.3343 H 0 0 0 0 0
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35 12 1 0 0 0
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| 161 |
+
32 74 1 0 0 0
|
| 162 |
+
33 75 1 0 0 0
|
| 163 |
+
33 76 1 0 0 0
|
| 164 |
+
34 77 1 0 0 0
|
| 165 |
+
35 78 1 0 0 0
|
| 166 |
+
36 79 1 0 0 0
|
| 167 |
+
40 80 1 0 0 0
|
| 168 |
+
M END
|
| 169 |
+
$$$$
|
1htf/1htf_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1htf/1htf_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1o4l/1o4l_ligand.mol2
ADDED
|
@@ -0,0 +1,51 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
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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 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:51 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1o4l_ligand
|
| 7 |
+
18 17 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 C1 15.2200 28.7550 17.7270 C.2 1 CIT 0.0371
|
| 14 |
+
2 O1 14.5170 28.5700 16.6050 O.co2 1 CIT -0.5690
|
| 15 |
+
3 O2 14.8940 28.3450 18.8290 O.co2 1 CIT -0.5690
|
| 16 |
+
4 C2 16.4970 29.5970 17.5930 C.3 1 CIT 0.0356
|
| 17 |
+
5 C3 17.5950 28.6730 17.0620 C.3 1 CIT 0.1328
|
| 18 |
+
6 O7 17.6300 27.5480 17.9420 O.3 1 CIT -0.3818
|
| 19 |
+
7 C4 18.8300 29.6540 17.1360 C.3 1 CIT 0.0356
|
| 20 |
+
8 C5 20.1450 29.0290 16.5860 C.2 1 CIT 0.0371
|
| 21 |
+
9 O3 21.2650 29.4800 16.9030 O.co2 1 CIT -0.5690
|
| 22 |
+
10 O4 20.0690 27.9750 15.7340 O.co2 1 CIT -0.5690
|
| 23 |
+
11 C6 17.3640 28.2000 15.6890 C.2 1 CIT 0.0796
|
| 24 |
+
12 O5 17.3380 29.1900 14.7920 O.co2 1 CIT -0.5449
|
| 25 |
+
13 O6 16.9790 27.0780 15.3980 O.co2 1 CIT -0.5449
|
| 26 |
+
14 H1 16.7866 30.0012 18.5742 H 1 CIT 0.0452
|
| 27 |
+
15 H2 16.3296 30.4261 16.8898 H 1 CIT 0.0452
|
| 28 |
+
16 H3 16.7847 27.1146 17.9339 H 1 CIT 0.2091
|
| 29 |
+
17 H4 18.9901 29.9355 18.1872 H 1 CIT 0.0452
|
| 30 |
+
18 H5 18.5976 30.5534 16.5468 H 1 CIT 0.0452
|
| 31 |
+
@<TRIPOS>BOND
|
| 32 |
+
1 1 2 ar
|
| 33 |
+
2 1 3 ar
|
| 34 |
+
3 1 4 1
|
| 35 |
+
4 4 5 1
|
| 36 |
+
5 5 6 1
|
| 37 |
+
6 5 7 1
|
| 38 |
+
7 5 11 1
|
| 39 |
+
8 7 8 1
|
| 40 |
+
9 8 9 ar
|
| 41 |
+
10 8 10 ar
|
| 42 |
+
11 11 12 ar
|
| 43 |
+
12 11 13 ar
|
| 44 |
+
13 4 14 1
|
| 45 |
+
14 4 15 1
|
| 46 |
+
15 6 16 1
|
| 47 |
+
16 7 17 1
|
| 48 |
+
17 7 18 1
|
| 49 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 50 |
+
1 CIT 1
|
| 51 |
+
|
1o4l/1o4l_ligand.sdf
ADDED
|
@@ -0,0 +1,47 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
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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 |
+
1o4l_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
21 20 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
15.2200 28.7550 17.7270 C 0 0 0 0 0
|
| 6 |
+
14.5170 28.5700 16.6050 O 0 0 0 0 0
|
| 7 |
+
14.8940 28.3450 18.8290 O 0 0 0 0 0
|
| 8 |
+
16.4970 29.5970 17.5930 C 0 0 0 0 0
|
| 9 |
+
17.5950 28.6730 17.0620 C 0 0 0 0 0
|
| 10 |
+
17.6300 27.5480 17.9420 O 0 0 0 0 0
|
| 11 |
+
18.8300 29.6540 17.1360 C 0 0 0 0 0
|
| 12 |
+
20.1450 29.0290 16.5860 C 0 0 0 0 0
|
| 13 |
+
21.2650 29.4800 16.9030 O 0 0 0 0 0
|
| 14 |
+
20.0690 27.9750 15.7340 O 0 0 0 0 0
|
| 15 |
+
17.3640 28.2000 15.6890 C 0 0 0 0 0
|
| 16 |
+
17.3380 29.1900 14.7920 O 0 0 0 0 0
|
| 17 |
+
16.9790 27.0780 15.3980 O 0 0 0 0 0
|
| 18 |
+
14.9752 28.9836 15.8698 H 0 0 0 0 0
|
| 19 |
+
16.7824 30.0174 18.5573 H 0 0 0 0 0
|
| 20 |
+
16.3360 30.4325 16.9118 H 0 0 0 0 0
|
| 21 |
+
16.8377 27.0205 17.8169 H 0 0 0 0 0
|
| 22 |
+
18.9947 29.8984 18.1854 H 0 0 0 0 0
|
| 23 |
+
18.5969 30.5245 16.5229 H 0 0 0 0 0
|
| 24 |
+
19.1476 27.7475 15.5896 H 0 0 0 0 0
|
| 25 |
+
17.6752 29.9938 15.1943 H 0 0 0 0 0
|
| 26 |
+
1 2 1 0 0 0
|
| 27 |
+
1 3 2 0 0 0
|
| 28 |
+
1 4 1 0 0 0
|
| 29 |
+
4 5 1 0 0 0
|
| 30 |
+
5 6 1 0 0 0
|
| 31 |
+
5 7 1 0 0 0
|
| 32 |
+
5 11 1 0 0 0
|
| 33 |
+
7 8 1 0 0 0
|
| 34 |
+
8 9 2 0 0 0
|
| 35 |
+
8 10 1 0 0 0
|
| 36 |
+
11 12 1 0 0 0
|
| 37 |
+
11 13 2 0 0 0
|
| 38 |
+
2 14 1 0 0 0
|
| 39 |
+
4 15 1 0 0 0
|
| 40 |
+
4 16 1 0 0 0
|
| 41 |
+
6 17 1 0 0 0
|
| 42 |
+
7 18 1 0 0 0
|
| 43 |
+
7 19 1 0 0 0
|
| 44 |
+
10 20 1 0 0 0
|
| 45 |
+
12 21 1 0 0 0
|
| 46 |
+
M END
|
| 47 |
+
$$$$
|
1o4l/1o4l_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
@@ -0,0 +1,850 @@
|
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| 1 |
+
ATOM 1 C SER A 1 2.049 15.672 7.578 1.00 84.67 C
|
| 2 |
+
ATOM 2 CA SER A 1 1.717 15.193 6.168 1.00 83.43 C
|
| 3 |
+
ATOM 3 CB SER A 1 0.798 16.203 5.480 1.00 75.15 C
|
| 4 |
+
ATOM 4 N SER A 1 1.098 13.872 6.193 1.00 80.41 N
|
| 5 |
+
ATOM 5 O SER A 1 1.283 15.443 8.514 1.00 79.08 O
|
| 6 |
+
ATOM 6 OG SER A 1 1.322 17.515 5.590 1.00 57.60 O
|
| 7 |
+
ATOM 7 C ILE A 2 2.703 17.666 9.672 1.00 89.55 C
|
| 8 |
+
ATOM 8 CA ILE A 2 3.690 16.629 9.141 1.00 89.14 C
|
| 9 |
+
ATOM 9 CB ILE A 2 5.108 17.236 9.053 1.00 84.98 C
|
| 10 |
+
ATOM 10 CD1 ILE A 2 7.158 17.762 10.498 1.00 65.76 C
|
| 11 |
+
ATOM 11 CG1 ILE A 2 5.655 17.520 10.457 1.00 67.88 C
|
| 12 |
+
ATOM 12 CG2 ILE A 2 5.099 18.509 8.201 1.00 68.13 C
|
| 13 |
+
ATOM 13 N ILE A 2 3.238 16.139 7.843 1.00 87.08 N
|
| 14 |
+
ATOM 14 O ILE A 2 2.523 17.796 10.886 1.00 88.43 O
|
| 15 |
+
ATOM 15 C GLN A 3 -0.141 18.858 9.902 1.00 89.01 C
|
| 16 |
+
ATOM 16 CA GLN A 3 1.056 19.414 9.136 1.00 89.09 C
|
| 17 |
+
ATOM 17 CB GLN A 3 0.581 20.147 7.880 1.00 84.07 C
|
| 18 |
+
ATOM 18 CD GLN A 3 1.196 21.606 5.905 1.00 67.33 C
|
| 19 |
+
ATOM 19 CG GLN A 3 1.672 20.956 7.191 1.00 71.09 C
|
| 20 |
+
ATOM 20 N GLN A 3 1.995 18.353 8.785 1.00 86.98 N
|
| 21 |
+
ATOM 21 NE2 GLN A 3 2.049 22.432 5.308 1.00 58.86 N
|
| 22 |
+
ATOM 22 O GLN A 3 -0.829 19.597 10.610 1.00 87.32 O
|
| 23 |
+
ATOM 23 OE1 GLN A 3 0.072 21.367 5.452 1.00 69.15 O
|
| 24 |
+
ATOM 24 C ALA A 4 -1.191 16.616 11.833 1.00 91.80 C
|
| 25 |
+
ATOM 25 CA ALA A 4 -1.500 17.001 10.389 1.00 91.74 C
|
| 26 |
+
ATOM 26 CB ALA A 4 -1.967 15.779 9.602 1.00 89.51 C
|
| 27 |
+
ATOM 27 N ALA A 4 -0.335 17.606 9.746 1.00 91.39 N
|
| 28 |
+
ATOM 28 O ALA A 4 -2.094 16.255 12.592 1.00 90.59 O
|
| 29 |
+
ATOM 29 C GLU A 5 0.103 17.319 14.469 1.00 94.57 C
|
| 30 |
+
ATOM 30 CA GLU A 5 0.457 16.239 13.451 1.00 94.73 C
|
| 31 |
+
ATOM 31 CB GLU A 5 1.957 15.935 13.507 1.00 93.94 C
|
| 32 |
+
ATOM 32 CD GLU A 5 1.842 13.446 13.011 1.00 87.04 C
|
| 33 |
+
ATOM 33 CG GLU A 5 2.389 14.801 12.590 1.00 90.87 C
|
| 34 |
+
ATOM 34 N GLU A 5 0.063 16.635 12.102 1.00 94.36 N
|
| 35 |
+
ATOM 35 O GLU A 5 0.363 18.503 14.242 1.00 93.88 O
|
| 36 |
+
ATOM 36 OE1 GLU A 5 1.502 13.274 14.204 1.00 87.20 O
|
| 37 |
+
ATOM 37 OE2 GLU A 5 1.754 12.550 12.143 1.00 87.54 O
|
| 38 |
+
ATOM 38 C GLU A 6 0.347 18.544 17.314 1.00 95.02 C
|
| 39 |
+
ATOM 39 CA GLU A 6 -0.857 17.823 16.713 1.00 94.86 C
|
| 40 |
+
ATOM 40 CB GLU A 6 -1.625 17.080 17.809 1.00 93.24 C
|
| 41 |
+
ATOM 41 CD GLU A 6 -3.750 15.854 18.470 1.00 76.43 C
|
| 42 |
+
ATOM 42 CG GLU A 6 -2.981 16.554 17.361 1.00 82.37 C
|
| 43 |
+
ATOM 43 N GLU A 6 -0.447 16.901 15.658 1.00 94.77 N
|
| 44 |
+
ATOM 44 O GLU A 6 0.233 19.686 17.764 1.00 94.44 O
|
| 45 |
+
ATOM 45 OE1 GLU A 6 -3.141 15.513 19.508 1.00 74.94 O
|
| 46 |
+
ATOM 46 OE2 GLU A 6 -4.971 15.645 18.298 1.00 72.09 O
|
| 47 |
+
ATOM 47 C TRP A 7 3.381 19.383 17.008 1.00 95.37 C
|
| 48 |
+
ATOM 48 CA TRP A 7 2.649 18.436 17.952 1.00 95.83 C
|
| 49 |
+
ATOM 49 CB TRP A 7 3.586 17.306 18.388 1.00 95.25 C
|
| 50 |
+
ATOM 50 CD1 TRP A 7 3.148 14.999 17.351 1.00 87.78 C
|
| 51 |
+
ATOM 51 CD2 TRP A 7 4.589 16.270 16.202 1.00 89.01 C
|
| 52 |
+
ATOM 52 CE2 TRP A 7 4.439 15.037 15.530 1.00 90.81 C
|
| 53 |
+
ATOM 53 CE3 TRP A 7 5.449 17.237 15.663 1.00 90.88 C
|
| 54 |
+
ATOM 54 CG TRP A 7 3.754 16.224 17.364 1.00 93.03 C
|
| 55 |
+
ATOM 55 CH2 TRP A 7 5.954 15.707 13.840 1.00 89.54 C
|
| 56 |
+
ATOM 56 CZ2 TRP A 7 5.119 14.745 14.345 1.00 90.97 C
|
| 57 |
+
ATOM 57 CZ3 TRP A 7 6.124 16.944 14.484 1.00 90.38 C
|
| 58 |
+
ATOM 58 N TRP A 7 1.451 17.894 17.320 1.00 95.19 N
|
| 59 |
+
ATOM 59 NE1 TRP A 7 3.556 14.280 16.251 1.00 92.65 N
|
| 60 |
+
ATOM 60 O TRP A 7 4.386 19.992 17.383 1.00 94.26 O
|
| 61 |
+
ATOM 61 C TYR A 8 3.024 21.808 14.870 1.00 94.83 C
|
| 62 |
+
ATOM 62 CA TYR A 8 3.643 20.417 14.825 1.00 95.38 C
|
| 63 |
+
ATOM 63 CB TYR A 8 3.556 19.853 13.404 1.00 94.82 C
|
| 64 |
+
ATOM 64 CD1 TYR A 8 5.572 20.864 12.265 1.00 90.25 C
|
| 65 |
+
ATOM 65 CD2 TYR A 8 3.402 21.458 11.463 1.00 90.02 C
|
| 66 |
+
ATOM 66 CE1 TYR A 8 6.158 21.682 11.305 1.00 90.30 C
|
| 67 |
+
ATOM 67 CE2 TYR A 8 3.978 22.280 10.498 1.00 90.32 C
|
| 68 |
+
ATOM 68 CG TYR A 8 4.188 20.741 12.358 1.00 93.39 C
|
| 69 |
+
ATOM 69 CZ TYR A 8 5.354 22.384 10.427 1.00 89.58 C
|
| 70 |
+
ATOM 70 N TYR A 8 2.988 19.522 15.771 1.00 95.28 N
|
| 71 |
+
ATOM 71 O TYR A 8 1.843 21.979 14.557 1.00 93.68 O
|
| 72 |
+
ATOM 72 OH TYR A 8 5.930 23.196 9.475 1.00 82.70 O
|
| 73 |
+
ATOM 73 C PHE A 9 3.740 25.098 14.330 1.00 92.83 C
|
| 74 |
+
ATOM 74 CA PHE A 9 3.286 24.157 15.438 1.00 93.97 C
|
| 75 |
+
ATOM 75 CB PHE A 9 3.730 24.697 16.801 1.00 93.57 C
|
| 76 |
+
ATOM 76 CD1 PHE A 9 2.176 25.117 18.734 1.00 90.74 C
|
| 77 |
+
ATOM 77 CD2 PHE A 9 2.802 22.862 18.247 1.00 90.48 C
|
| 78 |
+
ATOM 78 CE1 PHE A 9 1.392 24.676 19.798 1.00 90.20 C
|
| 79 |
+
ATOM 79 CE2 PHE A 9 2.022 22.413 19.308 1.00 90.64 C
|
| 80 |
+
ATOM 80 CG PHE A 9 2.886 24.217 17.950 1.00 92.95 C
|
| 81 |
+
ATOM 81 CZ PHE A 9 1.319 23.322 20.083 1.00 89.78 C
|
| 82 |
+
ATOM 82 N PHE A 9 3.809 22.813 15.224 1.00 94.09 N
|
| 83 |
+
ATOM 83 O PHE A 9 3.398 26.282 14.335 1.00 90.72 O
|
| 84 |
+
ATOM 84 C GLY A 10 5.830 26.478 12.614 1.00 92.90 C
|
| 85 |
+
ATOM 85 CA GLY A 10 4.904 25.329 12.261 1.00 92.97 C
|
| 86 |
+
ATOM 86 N GLY A 10 4.498 24.546 13.417 1.00 93.23 N
|
| 87 |
+
ATOM 87 O GLY A 10 6.830 26.285 13.309 1.00 91.62 O
|
| 88 |
+
ATOM 88 C LYS A 11 6.029 29.645 13.505 1.00 91.42 C
|
| 89 |
+
ATOM 89 CA LYS A 11 6.351 28.861 12.236 1.00 92.03 C
|
| 90 |
+
ATOM 90 CB LYS A 11 6.249 29.776 11.014 1.00 90.29 C
|
| 91 |
+
ATOM 91 CD LYS A 11 6.693 30.130 8.562 1.00 79.39 C
|
| 92 |
+
ATOM 92 CE LYS A 11 7.177 29.495 7.266 1.00 73.25 C
|
| 93 |
+
ATOM 93 CG LYS A 11 6.782 29.157 9.731 1.00 83.74 C
|
| 94 |
+
ATOM 94 N LYS A 11 5.465 27.710 12.090 1.00 92.16 N
|
| 95 |
+
ATOM 95 NZ LYS A 11 7.048 30.429 6.108 1.00 63.12 N
|
| 96 |
+
ATOM 96 O LYS A 11 5.257 30.606 13.469 1.00 89.37 O
|
| 97 |
+
ATOM 97 C ILE A 12 7.655 30.222 16.386 1.00 92.72 C
|
| 98 |
+
ATOM 98 CA ILE A 12 6.252 29.951 15.849 1.00 92.81 C
|
| 99 |
+
ATOM 99 CB ILE A 12 5.395 29.243 16.924 1.00 91.92 C
|
| 100 |
+
ATOM 100 CD1 ILE A 12 5.541 27.403 18.700 1.00 84.81 C
|
| 101 |
+
ATOM 101 CG1 ILE A 12 6.080 27.952 17.386 1.00 88.74 C
|
| 102 |
+
ATOM 102 CG2 ILE A 12 3.988 28.957 16.390 1.00 88.61 C
|
| 103 |
+
ATOM 103 N ILE A 12 6.335 29.160 14.627 1.00 92.89 N
|
| 104 |
+
ATOM 104 O ILE A 12 8.572 29.425 16.173 1.00 91.72 O
|
| 105 |
+
ATOM 105 C THR A 13 9.516 30.951 18.784 1.00 92.81 C
|
| 106 |
+
ATOM 106 CA THR A 13 9.143 31.766 17.550 1.00 92.47 C
|
| 107 |
+
ATOM 107 CB THR A 13 9.162 33.266 17.897 1.00 91.32 C
|
| 108 |
+
ATOM 108 CG2 THR A 13 8.725 34.112 16.705 1.00 84.72 C
|
| 109 |
+
ATOM 109 N THR A 13 7.840 31.358 17.035 1.00 92.34 N
|
| 110 |
+
ATOM 110 O THR A 13 8.650 30.349 19.422 1.00 92.30 O
|
| 111 |
+
ATOM 111 OG1 THR A 13 8.272 33.508 18.992 1.00 85.26 O
|
| 112 |
+
ATOM 112 C ARG A 14 10.586 30.917 21.451 1.00 92.21 C
|
| 113 |
+
ATOM 113 CA ARG A 14 11.293 30.343 20.228 1.00 92.42 C
|
| 114 |
+
ATOM 114 CB ARG A 14 12.804 30.554 20.351 1.00 91.05 C
|
| 115 |
+
ATOM 115 CD ARG A 14 14.923 30.117 21.639 1.00 82.68 C
|
| 116 |
+
ATOM 116 CG ARG A 14 13.410 29.951 21.607 1.00 85.28 C
|
| 117 |
+
ATOM 117 CZ ARG A 14 16.407 28.580 22.884 1.00 75.34 C
|
| 118 |
+
ATOM 118 N ARG A 14 10.788 30.947 18.999 1.00 92.36 N
|
| 119 |
+
ATOM 119 NE ARG A 14 15.502 29.555 22.855 1.00 78.94 N
|
| 120 |
+
ATOM 120 NH1 ARG A 14 16.855 28.038 21.758 1.00 66.46 N
|
| 121 |
+
ATOM 121 NH2 ARG A 14 16.867 28.143 24.048 1.00 64.65 N
|
| 122 |
+
ATOM 122 O ARG A 14 10.171 30.172 22.341 1.00 91.32 O
|
| 123 |
+
ATOM 123 C ARG A 15 8.343 32.438 22.817 1.00 92.66 C
|
| 124 |
+
ATOM 124 CA ARG A 15 9.801 32.857 22.664 1.00 92.40 C
|
| 125 |
+
ATOM 125 CB ARG A 15 9.895 34.375 22.495 1.00 90.62 C
|
| 126 |
+
ATOM 126 CD ARG A 15 9.600 36.661 23.513 1.00 75.54 C
|
| 127 |
+
ATOM 127 CG ARG A 15 9.435 35.160 23.714 1.00 80.15 C
|
| 128 |
+
ATOM 128 CZ ARG A 15 9.194 38.737 24.792 1.00 65.97 C
|
| 129 |
+
ATOM 129 N ARG A 15 10.428 32.176 21.537 1.00 92.42 N
|
| 130 |
+
ATOM 130 NE ARG A 15 9.127 37.415 24.670 1.00 69.89 N
|
| 131 |
+
ATOM 131 NH1 ARG A 15 9.718 39.481 23.826 1.00 53.05 N
|
| 132 |
+
ATOM 132 NH2 ARG A 15 8.734 39.320 25.890 1.00 48.23 N
|
| 133 |
+
ATOM 133 O ARG A 15 7.865 32.229 23.933 1.00 91.96 O
|
| 134 |
+
ATOM 134 C GLU A 16 6.091 30.510 22.225 1.00 93.30 C
|
| 135 |
+
ATOM 135 CA GLU A 16 6.201 31.961 21.767 1.00 92.93 C
|
| 136 |
+
ATOM 136 CB GLU A 16 5.537 32.132 20.397 1.00 91.23 C
|
| 137 |
+
ATOM 137 CD GLU A 16 3.214 32.541 21.340 1.00 75.06 C
|
| 138 |
+
ATOM 138 CG GLU A 16 4.068 31.737 20.373 1.00 80.69 C
|
| 139 |
+
ATOM 139 N GLU A 16 7.593 32.396 21.718 1.00 93.01 N
|
| 140 |
+
ATOM 140 O GLU A 16 5.199 30.166 23.005 1.00 92.62 O
|
| 141 |
+
ATOM 141 OE1 GLU A 16 3.711 33.548 21.897 1.00 70.38 O
|
| 142 |
+
ATOM 142 OE2 GLU A 16 2.040 32.162 21.547 1.00 68.47 O
|
| 143 |
+
ATOM 143 C SER A 17 7.267 28.203 23.696 1.00 93.63 C
|
| 144 |
+
ATOM 144 CA SER A 17 7.036 28.299 22.192 1.00 93.95 C
|
| 145 |
+
ATOM 145 CB SER A 17 8.102 27.489 21.451 1.00 93.07 C
|
| 146 |
+
ATOM 146 N SER A 17 7.044 29.687 21.743 1.00 93.79 N
|
| 147 |
+
ATOM 147 O SER A 17 6.630 27.399 24.378 1.00 92.73 O
|
| 148 |
+
ATOM 148 OG SER A 17 9.402 27.885 21.853 1.00 82.54 O
|
| 149 |
+
ATOM 149 C GLU A 18 7.166 29.442 26.430 1.00 92.21 C
|
| 150 |
+
ATOM 150 CA GLU A 18 8.397 28.988 25.649 1.00 92.74 C
|
| 151 |
+
ATOM 151 CB GLU A 18 9.587 29.893 25.971 1.00 91.84 C
|
| 152 |
+
ATOM 152 CD GLU A 18 12.082 30.298 25.715 1.00 86.66 C
|
| 153 |
+
ATOM 153 CG GLU A 18 10.928 29.326 25.526 1.00 88.69 C
|
| 154 |
+
ATOM 154 N GLU A 18 8.134 28.977 24.213 1.00 92.85 N
|
| 155 |
+
ATOM 155 O GLU A 18 6.831 28.858 27.464 1.00 91.08 O
|
| 156 |
+
ATOM 156 OE1 GLU A 18 11.835 31.471 26.077 1.00 84.67 O
|
| 157 |
+
ATOM 157 OE2 GLU A 18 13.243 29.884 25.498 1.00 84.68 O
|
| 158 |
+
ATOM 158 C ARG A 19 4.289 29.844 26.739 1.00 91.58 C
|
| 159 |
+
ATOM 159 CA ARG A 19 5.336 30.947 26.627 1.00 91.60 C
|
| 160 |
+
ATOM 160 CB ARG A 19 4.758 32.146 25.873 1.00 90.21 C
|
| 161 |
+
ATOM 161 CD ARG A 19 2.985 33.931 25.751 1.00 77.95 C
|
| 162 |
+
ATOM 162 CG ARG A 19 3.625 32.846 26.607 1.00 82.67 C
|
| 163 |
+
ATOM 163 CZ ARG A 19 1.072 32.850 24.617 1.00 69.07 C
|
| 164 |
+
ATOM 164 N ARG A 19 6.542 30.457 25.966 1.00 91.94 N
|
| 165 |
+
ATOM 165 NE ARG A 19 2.297 33.369 24.593 1.00 71.86 N
|
| 166 |
+
ATOM 166 NH1 ARG A 19 0.374 32.812 25.746 1.00 54.05 N
|
| 167 |
+
ATOM 167 NH2 ARG A 19 0.541 32.366 23.504 1.00 49.34 N
|
| 168 |
+
ATOM 168 O ARG A 19 3.646 29.695 27.781 1.00 90.57 O
|
| 169 |
+
ATOM 169 C LEU A 20 3.551 26.827 26.629 1.00 92.21 C
|
| 170 |
+
ATOM 170 CA LEU A 20 3.116 27.974 25.723 1.00 92.30 C
|
| 171 |
+
ATOM 171 CB LEU A 20 2.907 27.462 24.296 1.00 91.68 C
|
| 172 |
+
ATOM 172 CD1 LEU A 20 2.313 27.882 21.896 1.00 87.08 C
|
| 173 |
+
ATOM 173 CD2 LEU A 20 0.801 28.704 23.724 1.00 86.80 C
|
| 174 |
+
ATOM 174 CG LEU A 20 2.246 28.434 23.317 1.00 89.74 C
|
| 175 |
+
ATOM 175 N LEU A 20 4.100 29.051 25.740 1.00 92.30 N
|
| 176 |
+
ATOM 176 O LEU A 20 2.734 26.266 27.363 1.00 91.41 O
|
| 177 |
+
ATOM 177 C LEU A 21 5.500 25.607 28.805 1.00 91.82 C
|
| 178 |
+
ATOM 178 CA LEU A 21 5.308 25.340 27.315 1.00 92.87 C
|
| 179 |
+
ATOM 179 CB LEU A 21 6.626 24.872 26.695 1.00 92.55 C
|
| 180 |
+
ATOM 180 CD1 LEU A 21 7.909 24.067 24.696 1.00 90.96 C
|
| 181 |
+
ATOM 181 CD2 LEU A 21 5.883 22.807 25.477 1.00 90.69 C
|
| 182 |
+
ATOM 182 CG LEU A 21 6.528 24.181 25.333 1.00 92.40 C
|
| 183 |
+
ATOM 183 N LEU A 21 4.815 26.530 26.633 1.00 92.86 N
|
| 184 |
+
ATOM 184 O LEU A 21 5.486 24.676 29.614 1.00 90.10 O
|
| 185 |
+
ATOM 185 C LEU A 22 4.669 27.397 31.319 1.00 88.45 C
|
| 186 |
+
ATOM 186 CA LEU A 22 5.977 27.203 30.560 1.00 89.77 C
|
| 187 |
+
ATOM 187 CB LEU A 22 6.831 28.470 30.660 1.00 88.66 C
|
| 188 |
+
ATOM 188 CD1 LEU A 22 8.974 29.701 30.238 1.00 82.49 C
|
| 189 |
+
ATOM 189 CD2 LEU A 22 9.030 27.369 31.163 1.00 82.17 C
|
| 190 |
+
ATOM 190 CG LEU A 22 8.295 28.336 30.239 1.00 86.33 C
|
| 191 |
+
ATOM 191 N LEU A 22 5.723 26.866 29.164 1.00 90.54 N
|
| 192 |
+
ATOM 192 O LEU A 22 4.678 27.744 32.503 1.00 85.54 O
|
| 193 |
+
ATOM 193 C ASN A 23 2.378 26.061 32.559 1.00 86.43 C
|
| 194 |
+
ATOM 194 CA ASN A 23 2.333 27.087 31.430 1.00 86.51 C
|
| 195 |
+
ATOM 195 CB ASN A 23 1.156 26.799 30.498 1.00 84.55 C
|
| 196 |
+
ATOM 196 CG ASN A 23 -0.186 26.959 31.184 1.00 77.46 C
|
| 197 |
+
ATOM 197 N ASN A 23 3.584 27.115 30.681 1.00 87.60 N
|
| 198 |
+
ATOM 198 ND2 ASN A 23 -1.216 27.278 30.409 1.00 69.28 N
|
| 199 |
+
ATOM 199 O ASN A 23 2.736 24.903 32.338 1.00 84.08 O
|
| 200 |
+
ATOM 200 OD1 ASN A 23 -0.298 26.798 32.403 1.00 71.11 O
|
| 201 |
+
ATOM 201 C ALA A 24 1.450 24.352 34.917 1.00 81.74 C
|
| 202 |
+
ATOM 202 CA ALA A 24 2.265 25.638 35.013 1.00 81.17 C
|
| 203 |
+
ATOM 203 CB ALA A 24 1.852 26.437 36.247 1.00 76.16 C
|
| 204 |
+
ATOM 204 N ALA A 24 2.111 26.447 33.807 1.00 81.35 N
|
| 205 |
+
ATOM 205 O ALA A 24 1.777 23.353 35.564 1.00 78.47 O
|
| 206 |
+
ATOM 206 C GLU A 25 0.288 22.023 33.185 1.00 85.43 C
|
| 207 |
+
ATOM 207 CA GLU A 25 -0.353 23.097 34.060 1.00 84.06 C
|
| 208 |
+
ATOM 208 CB GLU A 25 -1.728 23.476 33.504 1.00 80.20 C
|
| 209 |
+
ATOM 209 CD GLU A 25 -3.941 24.654 33.913 1.00 68.62 C
|
| 210 |
+
ATOM 210 CG GLU A 25 -2.538 24.375 34.427 1.00 71.78 C
|
| 211 |
+
ATOM 211 N GLU A 25 0.503 24.275 34.163 1.00 84.04 N
|
| 212 |
+
ATOM 212 O GLU A 25 -0.155 20.873 33.178 1.00 83.41 O
|
| 213 |
+
ATOM 213 OE1 GLU A 25 -4.226 24.353 32.732 1.00 66.48 O
|
| 214 |
+
ATOM 214 OE2 GLU A 25 -4.762 25.179 34.698 1.00 61.99 O
|
| 215 |
+
ATOM 215 C ASN A 26 2.938 20.547 32.436 1.00 86.18 C
|
| 216 |
+
ATOM 216 CA ASN A 26 2.008 21.460 31.644 1.00 87.02 C
|
| 217 |
+
ATOM 217 CB ASN A 26 2.777 22.160 30.522 1.00 85.65 C
|
| 218 |
+
ATOM 218 CG ASN A 26 1.862 22.778 29.482 1.00 84.83 C
|
| 219 |
+
ATOM 219 N ASN A 26 1.358 22.442 32.508 1.00 86.50 N
|
| 220 |
+
ATOM 220 ND2 ASN A 26 2.376 23.756 28.747 1.00 84.00 N
|
| 221 |
+
ATOM 221 O ASN A 26 3.802 21.023 33.176 1.00 83.71 O
|
| 222 |
+
ATOM 222 OD1 ASN A 26 0.703 22.379 29.343 1.00 83.96 O
|
| 223 |
+
ATOM 223 C PRO A 27 4.981 18.394 32.330 1.00 89.30 C
|
| 224 |
+
ATOM 224 CA PRO A 27 3.607 18.366 32.996 1.00 88.81 C
|
| 225 |
+
ATOM 225 CB PRO A 27 2.951 16.992 32.841 1.00 87.51 C
|
| 226 |
+
ATOM 226 CD PRO A 27 1.644 18.488 31.439 1.00 84.25 C
|
| 227 |
+
ATOM 227 CG PRO A 27 2.161 17.085 31.576 1.00 84.63 C
|
| 228 |
+
ATOM 228 N PRO A 27 2.649 19.271 32.355 1.00 88.61 N
|
| 229 |
+
ATOM 229 O PRO A 27 5.117 18.881 31.206 1.00 88.67 O
|
| 230 |
+
ATOM 230 C ARG A 28 7.181 16.806 31.332 1.00 90.94 C
|
| 231 |
+
ATOM 231 CA ARG A 28 7.241 17.717 32.553 1.00 90.16 C
|
| 232 |
+
ATOM 232 CB ARG A 28 8.151 17.105 33.620 1.00 88.60 C
|
| 233 |
+
ATOM 233 CD ARG A 28 10.484 16.486 34.341 1.00 80.27 C
|
| 234 |
+
ATOM 234 CG ARG A 28 9.621 17.073 33.233 1.00 82.80 C
|
| 235 |
+
ATOM 235 CZ ARG A 28 12.855 15.851 34.639 1.00 72.85 C
|
| 236 |
+
ATOM 236 N ARG A 28 5.908 17.959 33.093 1.00 89.78 N
|
| 237 |
+
ATOM 237 NE ARG A 28 11.902 16.518 33.995 1.00 75.12 N
|
| 238 |
+
ATOM 238 NH1 ARG A 28 12.559 15.083 35.681 1.00 62.02 N
|
| 239 |
+
ATOM 239 NH2 ARG A 28 14.114 15.953 34.239 1.00 59.07 N
|
| 240 |
+
ATOM 240 O ARG A 28 6.429 15.830 31.317 1.00 90.43 O
|
| 241 |
+
ATOM 241 C GLY A 29 6.951 16.927 27.978 1.00 93.18 C
|
| 242 |
+
ATOM 242 CA GLY A 29 7.959 16.457 29.009 1.00 92.78 C
|
| 243 |
+
ATOM 243 N GLY A 29 7.945 17.252 30.227 1.00 92.15 N
|
| 244 |
+
ATOM 244 O GLY A 29 6.827 16.330 26.905 1.00 92.71 O
|
| 245 |
+
ATOM 245 C THR A 30 6.170 19.174 26.165 1.00 94.70 C
|
| 246 |
+
ATOM 246 CA THR A 30 5.327 18.613 27.306 1.00 94.37 C
|
| 247 |
+
ATOM 247 CB THR A 30 4.464 19.738 27.910 1.00 93.46 C
|
| 248 |
+
ATOM 248 CG2 THR A 30 3.554 20.358 26.856 1.00 89.26 C
|
| 249 |
+
ATOM 249 N THR A 30 6.175 17.996 28.320 1.00 94.04 N
|
| 250 |
+
ATOM 250 O THR A 30 7.205 19.800 26.398 1.00 94.49 O
|
| 251 |
+
ATOM 251 OG1 THR A 30 3.657 19.199 28.965 1.00 88.13 O
|
| 252 |
+
ATOM 252 C PHE A 31 5.890 19.788 22.622 1.00 95.69 C
|
| 253 |
+
ATOM 253 CA PHE A 31 6.649 19.279 23.842 1.00 95.77 C
|
| 254 |
+
ATOM 254 CB PHE A 31 7.479 18.047 23.467 1.00 95.56 C
|
| 255 |
+
ATOM 255 CD1 PHE A 31 5.941 16.057 23.484 1.00 94.09 C
|
| 256 |
+
ATOM 256 CD2 PHE A 31 6.700 16.891 21.375 1.00 93.84 C
|
| 257 |
+
ATOM 257 CE1 PHE A 31 5.211 15.063 22.834 1.00 93.37 C
|
| 258 |
+
ATOM 258 CE2 PHE A 31 5.972 15.903 20.719 1.00 93.53 C
|
| 259 |
+
ATOM 259 CG PHE A 31 6.691 16.976 22.762 1.00 95.09 C
|
| 260 |
+
ATOM 260 CZ PHE A 31 5.229 14.989 21.450 1.00 92.80 C
|
| 261 |
+
ATOM 261 N PHE A 31 5.731 18.968 24.930 1.00 95.54 N
|
| 262 |
+
ATOM 262 O PHE A 31 4.676 19.605 22.519 1.00 95.39 O
|
| 263 |
+
ATOM 263 C LEU A 32 7.249 20.754 19.373 1.00 95.66 C
|
| 264 |
+
ATOM 264 CA LEU A 32 6.080 20.688 20.349 1.00 95.65 C
|
| 265 |
+
ATOM 265 CB LEU A 32 5.342 22.030 20.372 1.00 95.07 C
|
| 266 |
+
ATOM 266 CD1 LEU A 32 7.049 23.764 19.768 1.00 86.53 C
|
| 267 |
+
ATOM 267 CD2 LEU A 32 5.203 24.328 21.370 1.00 86.10 C
|
| 268 |
+
ATOM 268 CG LEU A 32 6.141 23.234 20.872 1.00 92.30 C
|
| 269 |
+
ATOM 269 N LEU A 32 6.540 20.336 21.688 1.00 95.55 N
|
| 270 |
+
ATOM 270 O LEU A 32 8.407 20.843 19.789 1.00 95.35 O
|
| 271 |
+
ATOM 271 C VAL A 33 7.625 22.001 16.235 1.00 95.49 C
|
| 272 |
+
ATOM 272 CA VAL A 33 7.944 20.757 17.060 1.00 95.79 C
|
| 273 |
+
ATOM 273 CB VAL A 33 7.963 19.506 16.154 1.00 95.30 C
|
| 274 |
+
ATOM 274 CG1 VAL A 33 8.884 19.723 14.954 1.00 92.73 C
|
| 275 |
+
ATOM 275 CG2 VAL A 33 8.397 18.277 16.950 1.00 92.38 C
|
| 276 |
+
ATOM 276 N VAL A 33 6.974 20.621 18.143 1.00 95.79 N
|
| 277 |
+
ATOM 277 O VAL A 33 6.470 22.233 15.871 1.00 94.83 O
|
| 278 |
+
ATOM 278 C ARG A 34 9.533 24.147 14.142 1.00 94.33 C
|
| 279 |
+
ATOM 279 CA ARG A 34 8.454 24.004 15.210 1.00 94.57 C
|
| 280 |
+
ATOM 280 CB ARG A 34 8.478 25.214 16.146 1.00 94.00 C
|
| 281 |
+
ATOM 281 CD ARG A 34 9.662 26.469 17.981 1.00 90.87 C
|
| 282 |
+
ATOM 282 CG ARG A 34 9.731 25.304 17.003 1.00 92.62 C
|
| 283 |
+
ATOM 283 CZ ARG A 34 12.040 26.988 18.419 1.00 87.40 C
|
| 284 |
+
ATOM 284 N ARG A 34 8.626 22.768 15.966 1.00 94.60 N
|
| 285 |
+
ATOM 285 NE ARG A 34 10.854 26.539 18.821 1.00 89.09 N
|
| 286 |
+
ATOM 286 NH1 ARG A 34 12.215 27.420 17.176 1.00 80.16 N
|
| 287 |
+
ATOM 287 NH2 ARG A 34 13.057 27.008 19.267 1.00 79.45 N
|
| 288 |
+
ATOM 288 O ARG A 34 10.539 23.435 14.169 1.00 93.66 O
|
| 289 |
+
ATOM 289 C GLU A 35 11.411 26.298 12.907 1.00 92.96 C
|
| 290 |
+
ATOM 290 CA GLU A 35 10.343 25.417 12.263 1.00 93.40 C
|
| 291 |
+
ATOM 291 CB GLU A 35 9.730 26.131 11.056 1.00 92.30 C
|
| 292 |
+
ATOM 292 CD GLU A 35 8.184 25.982 9.046 1.00 84.90 C
|
| 293 |
+
ATOM 293 CG GLU A 35 8.803 25.254 10.228 1.00 87.80 C
|
| 294 |
+
ATOM 294 N GLU A 35 9.307 25.054 13.226 1.00 93.52 N
|
| 295 |
+
ATOM 295 O GLU A 35 11.102 27.134 13.759 1.00 91.88 O
|
| 296 |
+
ATOM 296 OE1 GLU A 35 8.796 26.950 8.542 1.00 82.00 O
|
| 297 |
+
ATOM 297 OE2 GLU A 35 7.076 25.582 8.623 1.00 81.81 O
|
| 298 |
+
ATOM 298 C SER A 36 13.650 28.237 12.516 1.00 89.66 C
|
| 299 |
+
ATOM 299 CA SER A 36 13.723 26.812 13.054 1.00 90.19 C
|
| 300 |
+
ATOM 300 CB SER A 36 15.071 26.189 12.691 1.00 89.06 C
|
| 301 |
+
ATOM 301 N SER A 36 12.627 25.997 12.542 1.00 90.53 N
|
| 302 |
+
ATOM 302 O SER A 36 13.387 28.445 11.330 1.00 88.20 O
|
| 303 |
+
ATOM 303 OG SER A 36 16.139 27.033 13.091 1.00 84.72 O
|
| 304 |
+
ATOM 304 C GLU A 37 15.279 30.900 12.292 1.00 86.71 C
|
| 305 |
+
ATOM 305 CA GLU A 37 13.962 30.555 12.983 1.00 87.74 C
|
| 306 |
+
ATOM 306 CB GLU A 37 13.730 31.493 14.170 1.00 86.04 C
|
| 307 |
+
ATOM 307 CD GLU A 37 12.171 32.215 16.042 1.00 79.03 C
|
| 308 |
+
ATOM 308 CG GLU A 37 12.345 31.371 14.789 1.00 80.99 C
|
| 309 |
+
ATOM 309 N GLU A 37 13.943 29.161 13.418 1.00 88.51 N
|
| 310 |
+
ATOM 310 O GLU A 37 15.316 31.760 11.410 1.00 84.27 O
|
| 311 |
+
ATOM 311 OE1 GLU A 37 12.581 31.768 17.137 1.00 75.18 O
|
| 312 |
+
ATOM 312 OE2 GLU A 37 11.620 33.333 15.927 1.00 74.65 O
|
| 313 |
+
ATOM 313 C THR A 38 18.130 29.800 11.044 1.00 85.58 C
|
| 314 |
+
ATOM 314 CA THR A 38 17.613 30.639 12.209 1.00 86.46 C
|
| 315 |
+
ATOM 315 CB THR A 38 18.611 30.565 13.381 1.00 84.81 C
|
| 316 |
+
ATOM 316 CG2 THR A 38 18.219 31.526 14.499 1.00 76.40 C
|
| 317 |
+
ATOM 317 N THR A 38 16.285 30.197 12.616 1.00 87.33 N
|
| 318 |
+
ATOM 318 O THR A 38 19.055 30.209 10.340 1.00 83.12 O
|
| 319 |
+
ATOM 319 OG1 THR A 38 18.630 29.229 13.900 1.00 78.44 O
|
| 320 |
+
ATOM 320 C THR A 39 16.825 27.306 8.987 1.00 84.97 C
|
| 321 |
+
ATOM 321 CA THR A 39 17.999 27.702 9.879 1.00 85.15 C
|
| 322 |
+
ATOM 322 CB THR A 39 18.645 26.436 10.472 1.00 83.77 C
|
| 323 |
+
ATOM 323 CG2 THR A 39 19.264 25.571 9.379 1.00 79.08 C
|
| 324 |
+
ATOM 324 N THR A 39 17.564 28.616 10.929 1.00 85.53 N
|
| 325 |
+
ATOM 325 O THR A 39 15.889 26.645 9.440 1.00 83.37 O
|
| 326 |
+
ATOM 326 OG1 THR A 39 19.668 26.819 11.399 1.00 78.08 O
|
| 327 |
+
ATOM 327 C LYS A 40 15.732 25.934 6.583 1.00 83.87 C
|
| 328 |
+
ATOM 328 CA LYS A 40 15.826 27.438 6.824 1.00 84.03 C
|
| 329 |
+
ATOM 329 CB LYS A 40 16.072 28.166 5.501 1.00 81.74 C
|
| 330 |
+
ATOM 330 CD LYS A 40 15.184 28.879 3.256 1.00 73.53 C
|
| 331 |
+
ATOM 331 CE LYS A 40 14.041 28.756 2.257 1.00 64.80 C
|
| 332 |
+
ATOM 332 CG LYS A 40 14.916 28.066 4.517 1.00 76.18 C
|
| 333 |
+
ATOM 333 N LYS A 40 16.880 27.752 7.785 1.00 84.36 N
|
| 334 |
+
ATOM 334 NZ LYS A 40 14.294 29.562 1.025 1.00 60.41 N
|
| 335 |
+
ATOM 335 O LYS A 40 16.741 25.278 6.319 1.00 81.85 O
|
| 336 |
+
ATOM 336 C GLY A 41 14.509 23.203 7.604 1.00 83.83 C
|
| 337 |
+
ATOM 337 CA GLY A 41 14.257 24.108 6.414 1.00 83.47 C
|
| 338 |
+
ATOM 338 N GLY A 41 14.493 25.514 6.703 1.00 83.63 N
|
| 339 |
+
ATOM 339 O GLY A 41 14.247 22.000 7.542 1.00 82.36 O
|
| 340 |
+
ATOM 340 C ALA A 42 14.231 23.049 10.853 1.00 89.52 C
|
| 341 |
+
ATOM 341 CA ALA A 42 15.400 22.927 9.878 1.00 88.30 C
|
| 342 |
+
ATOM 342 CB ALA A 42 16.696 23.375 10.547 1.00 86.73 C
|
| 343 |
+
ATOM 343 N ALA A 42 15.156 23.707 8.667 1.00 88.11 N
|
| 344 |
+
ATOM 344 O ALA A 42 13.407 23.958 10.734 1.00 89.31 O
|
| 345 |
+
ATOM 345 C TYR A 43 13.705 22.175 14.154 1.00 93.51 C
|
| 346 |
+
ATOM 346 CA TYR A 43 13.080 22.150 12.764 1.00 93.50 C
|
| 347 |
+
ATOM 347 CB TYR A 43 12.178 20.921 12.619 1.00 92.88 C
|
| 348 |
+
ATOM 348 CD1 TYR A 43 10.253 21.475 11.081 1.00 88.79 C
|
| 349 |
+
ATOM 349 CD2 TYR A 43 12.028 20.121 10.231 1.00 88.70 C
|
| 350 |
+
ATOM 350 CE1 TYR A 43 9.600 21.400 9.855 1.00 88.79 C
|
| 351 |
+
ATOM 351 CE2 TYR A 43 11.383 20.039 9.001 1.00 88.96 C
|
| 352 |
+
ATOM 352 CG TYR A 43 11.474 20.837 11.286 1.00 91.42 C
|
| 353 |
+
ATOM 353 CZ TYR A 43 10.172 20.681 8.822 1.00 87.96 C
|
| 354 |
+
ATOM 354 N TYR A 43 14.107 22.157 11.728 1.00 93.12 N
|
| 355 |
+
ATOM 355 O TYR A 43 14.900 21.911 14.308 1.00 93.03 O
|
| 356 |
+
ATOM 356 OH TYR A 43 9.530 20.603 7.608 1.00 84.62 O
|
| 357 |
+
ATOM 357 C CYS A 44 12.318 21.711 17.366 1.00 95.05 C
|
| 358 |
+
ATOM 358 CA CYS A 44 13.337 22.445 16.504 1.00 94.83 C
|
| 359 |
+
ATOM 359 CB CYS A 44 13.517 23.875 17.017 1.00 93.33 C
|
| 360 |
+
ATOM 360 N CYS A 44 12.930 22.452 15.104 1.00 94.69 N
|
| 361 |
+
ATOM 361 O CYS A 44 11.111 21.834 17.149 1.00 94.67 O
|
| 362 |
+
ATOM 362 SG CYS A 44 14.881 24.762 16.235 1.00 64.45 S
|
| 363 |
+
ATOM 363 C LEU A 45 12.145 21.075 20.558 1.00 95.44 C
|
| 364 |
+
ATOM 364 CA LEU A 45 12.032 20.291 19.255 1.00 95.52 C
|
| 365 |
+
ATOM 365 CB LEU A 45 12.501 18.851 19.470 1.00 95.06 C
|
| 366 |
+
ATOM 366 CD1 LEU A 45 10.393 17.837 20.374 1.00 90.33 C
|
| 367 |
+
ATOM 367 CD2 LEU A 45 12.613 16.793 20.905 1.00 90.08 C
|
| 368 |
+
ATOM 368 CG LEU A 45 11.871 18.100 20.645 1.00 93.51 C
|
| 369 |
+
ATOM 369 N LEU A 45 12.807 20.929 18.196 1.00 95.40 N
|
| 370 |
+
ATOM 370 O LEU A 45 13.250 21.313 21.051 1.00 95.02 O
|
| 371 |
+
ATOM 371 C SER A 46 10.327 21.376 23.451 1.00 94.77 C
|
| 372 |
+
ATOM 372 CA SER A 46 11.026 22.221 22.392 1.00 94.94 C
|
| 373 |
+
ATOM 373 CB SER A 46 10.315 23.568 22.252 1.00 94.33 C
|
| 374 |
+
ATOM 374 N SER A 46 11.069 21.530 21.107 1.00 94.82 N
|
| 375 |
+
ATOM 375 O SER A 46 9.216 20.889 23.230 1.00 94.23 O
|
| 376 |
+
ATOM 376 OG SER A 46 10.999 24.404 21.334 1.00 89.32 O
|
| 377 |
+
ATOM 377 C VAL A 47 10.501 21.030 26.955 1.00 93.92 C
|
| 378 |
+
ATOM 378 CA VAL A 47 10.441 20.337 25.596 1.00 94.31 C
|
| 379 |
+
ATOM 379 CB VAL A 47 11.240 19.014 25.637 1.00 93.34 C
|
| 380 |
+
ATOM 380 CG1 VAL A 47 10.572 18.009 26.574 1.00 84.34 C
|
| 381 |
+
ATOM 381 CG2 VAL A 47 11.377 18.430 24.232 1.00 83.70 C
|
| 382 |
+
ATOM 382 N VAL A 47 10.943 21.234 24.560 1.00 94.35 N
|
| 383 |
+
ATOM 383 O VAL A 47 11.525 21.615 27.316 1.00 92.87 O
|
| 384 |
+
ATOM 384 C SER A 48 10.104 20.598 30.024 1.00 91.98 C
|
| 385 |
+
ATOM 385 CA SER A 48 9.386 21.521 29.045 1.00 92.38 C
|
| 386 |
+
ATOM 386 CB SER A 48 7.947 21.749 29.510 1.00 91.01 C
|
| 387 |
+
ATOM 387 N SER A 48 9.407 20.977 27.692 1.00 92.72 N
|
| 388 |
+
ATOM 388 O SER A 48 9.992 19.374 29.926 1.00 90.69 O
|
| 389 |
+
ATOM 389 OG SER A 48 7.257 20.517 29.634 1.00 76.79 O
|
| 390 |
+
ATOM 390 C ASP A 49 11.524 21.280 33.214 1.00 88.72 C
|
| 391 |
+
ATOM 391 CA ASP A 49 11.591 20.515 31.895 1.00 89.87 C
|
| 392 |
+
ATOM 392 CB ASP A 49 13.051 20.288 31.492 1.00 88.88 C
|
| 393 |
+
ATOM 393 CG ASP A 49 13.722 19.185 32.292 1.00 86.53 C
|
| 394 |
+
ATOM 394 N ASP A 49 10.874 21.222 30.839 1.00 90.50 N
|
| 395 |
+
ATOM 395 O ASP A 49 11.147 22.453 33.239 1.00 86.65 O
|
| 396 |
+
ATOM 396 OD1 ASP A 49 13.016 18.406 32.968 1.00 85.23 O
|
| 397 |
+
ATOM 397 OD2 ASP A 49 14.968 19.095 32.248 1.00 84.15 O
|
| 398 |
+
ATOM 398 C PHE A 50 13.025 20.776 36.288 1.00 84.40 C
|
| 399 |
+
ATOM 399 CA PHE A 50 11.744 21.185 35.572 1.00 85.76 C
|
| 400 |
+
ATOM 400 CB PHE A 50 10.524 20.765 36.397 1.00 83.55 C
|
| 401 |
+
ATOM 401 CD1 PHE A 50 9.888 22.650 37.938 1.00 74.12 C
|
| 402 |
+
ATOM 402 CD2 PHE A 50 10.993 20.743 38.867 1.00 74.56 C
|
| 403 |
+
ATOM 403 CE1 PHE A 50 9.835 23.239 39.200 1.00 73.61 C
|
| 404 |
+
ATOM 404 CE2 PHE A 50 10.943 21.325 40.130 1.00 73.79 C
|
| 405 |
+
ATOM 405 CG PHE A 50 10.467 21.399 37.762 1.00 78.83 C
|
| 406 |
+
ATOM 406 CZ PHE A 50 10.364 22.573 40.294 1.00 70.53 C
|
| 407 |
+
ATOM 407 N PHE A 50 11.686 20.598 34.237 1.00 86.19 N
|
| 408 |
+
ATOM 408 O PHE A 50 13.361 19.592 36.342 1.00 81.30 O
|
| 409 |
+
ATOM 409 C ASP A 51 14.974 22.251 38.713 1.00 82.73 C
|
| 410 |
+
ATOM 410 CA ASP A 51 15.101 21.549 37.363 1.00 82.24 C
|
| 411 |
+
ATOM 411 CB ASP A 51 16.333 22.064 36.617 1.00 79.02 C
|
| 412 |
+
ATOM 412 CG ASP A 51 17.616 21.913 37.415 1.00 71.24 C
|
| 413 |
+
ATOM 413 N ASP A 51 13.898 21.738 36.558 1.00 82.40 N
|
| 414 |
+
ATOM 414 O ASP A 51 14.459 23.368 38.792 1.00 80.93 O
|
| 415 |
+
ATOM 415 OD1 ASP A 51 17.949 22.819 38.209 1.00 64.71 O
|
| 416 |
+
ATOM 416 OD2 ASP A 51 18.301 20.881 37.246 1.00 67.74 O
|
| 417 |
+
ATOM 417 C ASN A 52 15.824 23.417 41.391 1.00 79.87 C
|
| 418 |
+
ATOM 418 CA ASN A 52 15.151 22.056 41.246 1.00 80.33 C
|
| 419 |
+
ATOM 419 CB ASN A 52 15.714 21.072 42.274 1.00 76.29 C
|
| 420 |
+
ATOM 420 CG ASN A 52 14.855 19.833 42.427 1.00 70.54 C
|
| 421 |
+
ATOM 421 N ASN A 52 15.299 21.526 39.895 1.00 79.71 N
|
| 422 |
+
ATOM 422 ND2 ASN A 52 15.464 18.740 42.871 1.00 67.39 N
|
| 423 |
+
ATOM 423 O ASN A 52 15.326 24.288 42.107 1.00 77.32 O
|
| 424 |
+
ATOM 424 OD1 ASN A 52 13.653 19.856 42.146 1.00 68.61 O
|
| 425 |
+
ATOM 425 C ALA A 53 17.041 25.874 39.963 1.00 79.94 C
|
| 426 |
+
ATOM 426 CA ALA A 53 17.636 24.776 40.841 1.00 80.63 C
|
| 427 |
+
ATOM 427 CB ALA A 53 19.098 24.538 40.472 1.00 76.62 C
|
| 428 |
+
ATOM 428 N ALA A 53 16.871 23.537 40.719 1.00 80.10 N
|
| 429 |
+
ATOM 429 O ALA A 53 16.911 27.021 40.398 1.00 78.00 O
|
| 430 |
+
ATOM 430 C LYS A 54 14.677 26.787 37.724 1.00 80.07 C
|
| 431 |
+
ATOM 431 CA LYS A 54 16.193 26.646 37.819 1.00 79.81 C
|
| 432 |
+
ATOM 432 CB LYS A 54 16.774 26.287 36.452 1.00 76.95 C
|
| 433 |
+
ATOM 433 CD LYS A 54 18.807 26.026 34.991 1.00 68.60 C
|
| 434 |
+
ATOM 434 CE LYS A 54 20.329 26.036 34.938 1.00 61.10 C
|
| 435 |
+
ATOM 435 CG LYS A 54 18.292 26.367 36.382 1.00 71.11 C
|
| 436 |
+
ATOM 436 N LYS A 54 16.567 25.644 38.814 1.00 80.28 N
|
| 437 |
+
ATOM 437 NZ LYS A 54 20.841 25.618 33.599 1.00 55.10 N
|
| 438 |
+
ATOM 438 O LYS A 54 14.171 27.808 37.254 1.00 77.48 O
|
| 439 |
+
ATOM 439 C GLY A 55 12.123 25.369 36.759 1.00 83.66 C
|
| 440 |
+
ATOM 440 CA GLY A 55 12.539 25.782 38.158 1.00 83.29 C
|
| 441 |
+
ATOM 441 N GLY A 55 13.981 25.770 38.353 1.00 83.03 N
|
| 442 |
+
ATOM 442 O GLY A 55 12.819 24.592 36.102 1.00 81.40 O
|
| 443 |
+
ATOM 443 C LEU A 56 11.254 26.020 33.913 1.00 86.31 C
|
| 444 |
+
ATOM 444 CA LEU A 56 10.421 25.403 35.031 1.00 85.70 C
|
| 445 |
+
ATOM 445 CB LEU A 56 8.971 25.884 34.928 1.00 82.97 C
|
| 446 |
+
ATOM 446 CD1 LEU A 56 6.627 25.864 35.817 1.00 68.36 C
|
| 447 |
+
ATOM 447 CD2 LEU A 56 7.703 23.722 35.077 1.00 68.72 C
|
| 448 |
+
ATOM 448 CG LEU A 56 7.934 25.085 35.720 1.00 75.36 C
|
| 449 |
+
ATOM 449 N LEU A 56 10.977 25.737 36.338 1.00 85.56 N
|
| 450 |
+
ATOM 450 O LEU A 56 11.587 27.207 33.962 1.00 84.51 O
|
| 451 |
+
ATOM 451 C ASN A 57 12.105 24.915 30.562 1.00 90.72 C
|
| 452 |
+
ATOM 452 CA ASN A 57 12.423 25.713 31.823 1.00 89.81 C
|
| 453 |
+
ATOM 453 CB ASN A 57 13.925 25.676 32.112 1.00 88.00 C
|
| 454 |
+
ATOM 454 CG ASN A 57 14.436 24.271 32.366 1.00 81.00 C
|
| 455 |
+
ATOM 455 N ASN A 57 11.669 25.223 32.972 1.00 89.71 N
|
| 456 |
+
ATOM 456 ND2 ASN A 57 14.853 24.006 33.598 1.00 74.93 N
|
| 457 |
+
ATOM 457 O ASN A 57 11.348 23.945 30.611 1.00 90.11 O
|
| 458 |
+
ATOM 458 OD1 ASN A 57 14.457 23.432 31.462 1.00 76.16 O
|
| 459 |
+
ATOM 459 C VAL A 58 13.625 24.456 27.505 1.00 91.92 C
|
| 460 |
+
ATOM 460 CA VAL A 58 12.283 24.733 28.177 1.00 92.09 C
|
| 461 |
+
ATOM 461 CB VAL A 58 11.396 25.603 27.258 1.00 91.16 C
|
| 462 |
+
ATOM 462 CG1 VAL A 58 11.216 24.938 25.894 1.00 86.26 C
|
| 463 |
+
ATOM 463 CG2 VAL A 58 10.040 25.861 27.913 1.00 85.49 C
|
| 464 |
+
ATOM 464 N VAL A 58 12.498 25.370 29.472 1.00 91.68 N
|
| 465 |
+
ATOM 465 O VAL A 58 14.481 25.340 27.426 1.00 91.01 O
|
| 466 |
+
ATOM 466 C LYS A 59 14.714 22.821 24.838 1.00 92.96 C
|
| 467 |
+
ATOM 467 CA LYS A 59 15.036 22.900 26.328 1.00 92.48 C
|
| 468 |
+
ATOM 468 CB LYS A 59 15.598 21.564 26.814 1.00 90.92 C
|
| 469 |
+
ATOM 469 CD LYS A 59 17.214 22.461 28.523 1.00 76.23 C
|
| 470 |
+
ATOM 470 CE LYS A 59 17.635 22.451 29.986 1.00 68.22 C
|
| 471 |
+
ATOM 471 CG LYS A 59 16.010 21.561 28.279 1.00 80.83 C
|
| 472 |
+
ATOM 472 N LYS A 59 13.854 23.270 27.101 1.00 92.45 N
|
| 473 |
+
ATOM 473 NZ LYS A 59 18.837 23.304 30.224 1.00 59.70 N
|
| 474 |
+
ATOM 474 O LYS A 59 13.677 22.278 24.449 1.00 92.51 O
|
| 475 |
+
ATOM 475 C HIS A 60 16.468 22.507 21.942 1.00 92.83 C
|
| 476 |
+
ATOM 476 CA HIS A 60 15.411 23.377 22.615 1.00 93.40 C
|
| 477 |
+
ATOM 477 CB HIS A 60 15.490 24.807 22.076 1.00 92.59 C
|
| 478 |
+
ATOM 478 CD2 HIS A 60 14.734 26.621 23.770 1.00 88.09 C
|
| 479 |
+
ATOM 479 CE1 HIS A 60 12.639 26.779 23.144 1.00 88.56 C
|
| 480 |
+
ATOM 480 CG HIS A 60 14.546 25.753 22.748 1.00 90.93 C
|
| 481 |
+
ATOM 481 N HIS A 60 15.567 23.368 24.064 1.00 93.07 N
|
| 482 |
+
ATOM 482 ND1 HIS A 60 13.224 25.874 22.377 1.00 87.94 N
|
| 483 |
+
ATOM 483 NE2 HIS A 60 13.534 27.247 23.997 1.00 89.60 N
|
| 484 |
+
ATOM 484 O HIS A 60 17.659 22.633 22.231 1.00 91.81 O
|
| 485 |
+
ATOM 485 C TYR A 61 16.724 20.935 18.899 1.00 93.38 C
|
| 486 |
+
ATOM 486 CA TYR A 61 16.878 20.736 20.401 1.00 93.71 C
|
| 487 |
+
ATOM 487 CB TYR A 61 16.597 19.276 20.766 1.00 93.42 C
|
| 488 |
+
ATOM 488 CD1 TYR A 61 17.988 18.593 22.760 1.00 91.92 C
|
| 489 |
+
ATOM 489 CD2 TYR A 61 15.674 19.073 23.105 1.00 91.68 C
|
| 490 |
+
ATOM 490 CE1 TYR A 61 18.139 18.314 24.115 1.00 91.01 C
|
| 491 |
+
ATOM 491 CE2 TYR A 61 15.813 18.796 24.461 1.00 91.12 C
|
| 492 |
+
ATOM 492 CG TYR A 61 16.756 18.976 22.237 1.00 93.01 C
|
| 493 |
+
ATOM 493 CZ TYR A 61 17.048 18.419 24.956 1.00 90.66 C
|
| 494 |
+
ATOM 494 N TYR A 61 15.992 21.629 21.140 1.00 93.61 N
|
| 495 |
+
ATOM 495 O TYR A 61 15.626 20.791 18.356 1.00 92.66 O
|
| 496 |
+
ATOM 496 OH TYR A 61 17.191 18.143 26.298 1.00 88.18 O
|
| 497 |
+
ATOM 497 C LYS A 62 17.577 19.966 16.125 1.00 92.83 C
|
| 498 |
+
ATOM 498 CA LYS A 62 17.751 21.334 16.777 1.00 92.65 C
|
| 499 |
+
ATOM 499 CB LYS A 62 19.020 22.006 16.252 1.00 91.13 C
|
| 500 |
+
ATOM 500 CD LYS A 62 20.172 23.189 14.351 1.00 80.19 C
|
| 501 |
+
ATOM 501 CE LYS A 62 20.069 23.628 12.896 1.00 71.73 C
|
| 502 |
+
ATOM 502 CG LYS A 62 18.969 22.354 14.771 1.00 83.72 C
|
| 503 |
+
ATOM 503 N LYS A 62 17.796 21.222 18.232 1.00 92.67 N
|
| 504 |
+
ATOM 504 NZ LYS A 62 21.199 24.521 12.505 1.00 63.79 N
|
| 505 |
+
ATOM 505 O LYS A 62 18.298 19.020 16.451 1.00 92.18 O
|
| 506 |
+
ATOM 506 C ILE A 63 17.011 18.966 13.022 1.00 92.02 C
|
| 507 |
+
ATOM 507 CA ILE A 63 16.377 18.705 14.388 1.00 93.31 C
|
| 508 |
+
ATOM 508 CB ILE A 63 14.887 18.334 14.224 1.00 92.97 C
|
| 509 |
+
ATOM 509 CD1 ILE A 63 12.716 18.081 15.562 1.00 90.84 C
|
| 510 |
+
ATOM 510 CG1 ILE A 63 14.238 18.113 15.596 1.00 92.14 C
|
| 511 |
+
ATOM 511 CG2 ILE A 63 14.733 17.091 13.341 1.00 91.73 C
|
| 512 |
+
ATOM 512 N ILE A 63 16.545 19.877 15.240 1.00 93.43 N
|
| 513 |
+
ATOM 513 O ILE A 63 16.570 19.851 12.286 1.00 90.05 O
|
| 514 |
+
ATOM 514 C ARG A 64 18.218 17.339 10.480 1.00 89.78 C
|
| 515 |
+
ATOM 515 CA ARG A 64 18.709 18.356 11.506 1.00 89.75 C
|
| 516 |
+
ATOM 516 CB ARG A 64 20.218 18.207 11.709 1.00 87.83 C
|
| 517 |
+
ATOM 517 CD ARG A 64 22.310 19.020 12.856 1.00 79.18 C
|
| 518 |
+
ATOM 518 CG ARG A 64 20.819 19.247 12.643 1.00 80.68 C
|
| 519 |
+
ATOM 519 CZ ARG A 64 24.167 20.077 14.098 1.00 69.40 C
|
| 520 |
+
ATOM 520 N ARG A 64 18.003 18.203 12.774 1.00 90.30 N
|
| 521 |
+
ATOM 521 NE ARG A 64 22.888 20.029 13.738 1.00 72.95 N
|
| 522 |
+
ATOM 522 NH1 ARG A 64 25.031 19.169 13.657 1.00 62.62 N
|
| 523 |
+
ATOM 523 NH2 ARG A 64 24.588 21.040 14.906 1.00 59.97 N
|
| 524 |
+
ATOM 524 O ARG A 64 17.738 16.263 10.845 1.00 88.61 O
|
| 525 |
+
ATOM 525 C LYS A 65 19.133 16.495 7.352 1.00 86.69 C
|
| 526 |
+
ATOM 526 CA LYS A 65 17.899 16.896 8.154 1.00 87.24 C
|
| 527 |
+
ATOM 527 CB LYS A 65 16.892 17.605 7.247 1.00 85.15 C
|
| 528 |
+
ATOM 528 CD LYS A 65 15.207 17.439 5.384 1.00 77.93 C
|
| 529 |
+
ATOM 529 CE LYS A 65 14.584 16.536 4.328 1.00 71.42 C
|
| 530 |
+
ATOM 530 CG LYS A 65 16.285 16.710 6.177 1.00 79.22 C
|
| 531 |
+
ATOM 531 N LYS A 65 18.260 17.748 9.283 1.00 87.87 N
|
| 532 |
+
ATOM 532 NZ LYS A 65 13.626 17.283 3.458 1.00 67.05 N
|
| 533 |
+
ATOM 533 O LYS A 65 19.961 17.342 7.010 1.00 84.65 O
|
| 534 |
+
ATOM 534 C LEU A 66 20.022 15.030 4.772 1.00 85.68 C
|
| 535 |
+
ATOM 535 CA LEU A 66 20.324 14.760 6.241 1.00 86.11 C
|
| 536 |
+
ATOM 536 CB LEU A 66 20.549 13.261 6.460 1.00 84.46 C
|
| 537 |
+
ATOM 537 CD1 LEU A 66 20.970 11.335 8.009 1.00 74.32 C
|
| 538 |
+
ATOM 538 CD2 LEU A 66 22.501 13.322 8.036 1.00 74.37 C
|
| 539 |
+
ATOM 539 CG LEU A 66 21.066 12.847 7.839 1.00 79.46 C
|
| 540 |
+
ATOM 540 N LEU A 66 19.243 15.245 7.092 1.00 86.48 N
|
| 541 |
+
ATOM 541 O LEU A 66 18.857 15.158 4.386 1.00 83.74 O
|
| 542 |
+
ATOM 542 C ASP A 67 20.026 14.119 1.952 1.00 82.29 C
|
| 543 |
+
ATOM 543 CA ASP A 67 20.873 15.261 2.510 1.00 82.90 C
|
| 544 |
+
ATOM 544 CB ASP A 67 22.226 15.308 1.796 1.00 80.04 C
|
| 545 |
+
ATOM 545 CG ASP A 67 23.009 16.575 2.092 1.00 74.19 C
|
| 546 |
+
ATOM 546 N ASP A 67 21.059 15.120 3.952 1.00 82.66 N
|
| 547 |
+
ATOM 547 O ASP A 67 19.258 14.313 1.008 1.00 80.22 O
|
| 548 |
+
ATOM 548 OD1 ASP A 67 22.395 17.596 2.472 1.00 72.15 O
|
| 549 |
+
ATOM 549 OD2 ASP A 67 24.249 16.553 1.943 1.00 76.68 O
|
| 550 |
+
ATOM 550 C SER A 68 18.017 11.813 2.555 1.00 81.95 C
|
| 551 |
+
ATOM 551 CA SER A 68 19.473 11.768 2.105 1.00 82.97 C
|
| 552 |
+
ATOM 552 CB SER A 68 20.139 10.493 2.629 1.00 80.45 C
|
| 553 |
+
ATOM 553 N SER A 68 20.203 12.948 2.555 1.00 83.92 N
|
| 554 |
+
ATOM 554 O SER A 68 17.220 10.950 2.181 1.00 78.68 O
|
| 555 |
+
ATOM 555 OG SER A 68 20.167 10.488 4.046 1.00 72.50 O
|
| 556 |
+
ATOM 556 C GLY A 69 16.049 12.622 5.199 1.00 82.79 C
|
| 557 |
+
ATOM 557 CA GLY A 69 16.292 13.045 3.763 1.00 83.01 C
|
| 558 |
+
ATOM 558 N GLY A 69 17.672 12.867 3.341 1.00 83.02 N
|
| 559 |
+
ATOM 559 O GLY A 69 14.942 12.781 5.719 1.00 79.85 O
|
| 560 |
+
ATOM 560 C GLY A 70 16.842 12.737 8.295 1.00 87.55 C
|
| 561 |
+
ATOM 561 CA GLY A 70 16.785 11.598 7.295 1.00 87.33 C
|
| 562 |
+
ATOM 562 N GLY A 70 16.945 12.037 5.918 1.00 87.04 N
|
| 563 |
+
ATOM 563 O GLY A 70 17.461 13.770 8.032 1.00 85.63 O
|
| 564 |
+
ATOM 564 C PHE A 71 16.840 13.048 11.754 1.00 91.09 C
|
| 565 |
+
ATOM 565 CA PHE A 71 16.111 13.550 10.513 1.00 91.32 C
|
| 566 |
+
ATOM 566 CB PHE A 71 14.667 13.919 10.866 1.00 90.38 C
|
| 567 |
+
ATOM 567 CD1 PHE A 71 13.911 15.897 9.509 1.00 86.34 C
|
| 568 |
+
ATOM 568 CD2 PHE A 71 13.162 13.720 8.863 1.00 86.73 C
|
| 569 |
+
ATOM 569 CE1 PHE A 71 13.200 16.461 8.453 1.00 88.04 C
|
| 570 |
+
ATOM 570 CE2 PHE A 71 12.450 14.277 7.804 1.00 87.97 C
|
| 571 |
+
ATOM 571 CG PHE A 71 13.898 14.524 9.724 1.00 88.94 C
|
| 572 |
+
ATOM 572 CZ PHE A 71 12.469 15.647 7.601 1.00 87.02 C
|
| 573 |
+
ATOM 573 N PHE A 71 16.141 12.549 9.454 1.00 90.37 N
|
| 574 |
+
ATOM 574 O PHE A 71 16.806 11.854 12.059 1.00 90.21 O
|
| 575 |
+
ATOM 575 C TYR A 72 18.349 14.748 14.536 1.00 91.02 C
|
| 576 |
+
ATOM 576 CA TYR A 72 18.101 13.555 13.620 1.00 91.12 C
|
| 577 |
+
ATOM 577 CB TYR A 72 19.426 12.854 13.304 1.00 90.11 C
|
| 578 |
+
ATOM 578 CD1 TYR A 72 20.419 14.007 11.288 1.00 84.48 C
|
| 579 |
+
ATOM 579 CD2 TYR A 72 21.452 14.355 13.413 1.00 85.01 C
|
| 580 |
+
ATOM 580 CE1 TYR A 72 21.361 14.835 10.686 1.00 84.83 C
|
| 581 |
+
ATOM 581 CE2 TYR A 72 22.399 15.184 12.823 1.00 85.43 C
|
| 582 |
+
ATOM 582 CG TYR A 72 20.450 13.754 12.657 1.00 87.83 C
|
| 583 |
+
ATOM 583 CZ TYR A 72 22.346 15.418 11.460 1.00 82.84 C
|
| 584 |
+
ATOM 584 N TYR A 72 17.436 13.972 12.390 1.00 90.73 N
|
| 585 |
+
ATOM 585 O TYR A 72 18.421 15.889 14.074 1.00 90.10 O
|
| 586 |
+
ATOM 586 OH TYR A 72 23.281 16.238 10.871 1.00 78.62 O
|
| 587 |
+
ATOM 587 C ILE A 73 20.293 14.988 17.258 1.00 87.75 C
|
| 588 |
+
ATOM 588 CA ILE A 73 18.849 15.313 16.883 1.00 90.73 C
|
| 589 |
+
ATOM 589 CB ILE A 73 17.948 15.283 18.138 1.00 89.39 C
|
| 590 |
+
ATOM 590 CD1 ILE A 73 15.546 15.683 18.934 1.00 81.65 C
|
| 591 |
+
ATOM 591 CG1 ILE A 73 16.563 15.854 17.815 1.00 84.01 C
|
| 592 |
+
ATOM 592 CG2 ILE A 73 18.602 16.052 19.289 1.00 82.71 C
|
| 593 |
+
ATOM 593 N ILE A 73 18.380 14.375 15.867 1.00 90.71 N
|
| 594 |
+
ATOM 594 O ILE A 73 21.138 15.883 17.332 1.00 83.89 O
|
| 595 |
+
ATOM 595 C THR A 74 22.257 12.308 16.510 1.00 84.89 C
|
| 596 |
+
ATOM 596 CA THR A 74 21.890 13.179 17.709 1.00 84.69 C
|
| 597 |
+
ATOM 597 CB THR A 74 22.008 12.352 19.002 1.00 82.27 C
|
| 598 |
+
ATOM 598 CG2 THR A 74 21.452 13.118 20.199 1.00 71.58 C
|
| 599 |
+
ATOM 599 N THR A 74 20.548 13.732 17.555 1.00 85.77 N
|
| 600 |
+
ATOM 600 O THR A 74 21.416 11.570 15.993 1.00 82.56 O
|
| 601 |
+
ATOM 601 OG1 THR A 74 21.276 11.130 18.850 1.00 71.84 O
|
| 602 |
+
ATOM 602 C SER A 75 23.792 10.202 14.916 1.00 80.03 C
|
| 603 |
+
ATOM 603 CA SER A 75 23.857 11.718 14.774 1.00 79.69 C
|
| 604 |
+
ATOM 604 CB SER A 75 25.274 12.142 14.384 1.00 75.80 C
|
| 605 |
+
ATOM 605 N SER A 75 23.444 12.383 16.006 1.00 79.74 N
|
| 606 |
+
ATOM 606 O SER A 75 23.796 9.478 13.918 1.00 77.03 O
|
| 607 |
+
ATOM 607 OG SER A 75 26.184 11.882 15.439 1.00 68.31 O
|
| 608 |
+
ATOM 608 C ARG A 76 22.341 7.569 15.932 1.00 82.67 C
|
| 609 |
+
ATOM 609 CA ARG A 76 23.694 8.199 16.240 1.00 82.29 C
|
| 610 |
+
ATOM 610 CB ARG A 76 24.105 7.881 17.679 1.00 78.87 C
|
| 611 |
+
ATOM 611 CD ARG A 76 25.922 7.848 19.424 1.00 67.64 C
|
| 612 |
+
ATOM 612 CG ARG A 76 25.542 8.256 18.007 1.00 70.84 C
|
| 613 |
+
ATOM 613 CZ ARG A 76 27.830 8.149 20.967 1.00 60.24 C
|
| 614 |
+
ATOM 614 N ARG A 76 23.664 9.642 16.023 1.00 82.62 N
|
| 615 |
+
ATOM 615 NE ARG A 76 27.268 8.294 19.771 1.00 58.37 N
|
| 616 |
+
ATOM 616 NH1 ARG A 76 27.170 7.563 21.960 1.00 46.08 N
|
| 617 |
+
ATOM 617 NH2 ARG A 76 29.061 8.592 21.174 1.00 41.49 N
|
| 618 |
+
ATOM 618 O ARG A 76 22.257 6.374 15.642 1.00 80.20 O
|
| 619 |
+
ATOM 619 C THR A 77 19.330 8.696 14.673 1.00 86.08 C
|
| 620 |
+
ATOM 620 CA THR A 77 20.065 7.845 15.705 1.00 85.88 C
|
| 621 |
+
ATOM 621 CB THR A 77 19.251 7.803 17.011 1.00 83.31 C
|
| 622 |
+
ATOM 622 CG2 THR A 77 17.926 7.076 16.812 1.00 74.42 C
|
| 623 |
+
ATOM 623 N THR A 77 21.411 8.358 15.935 1.00 85.63 N
|
| 624 |
+
ATOM 624 O THR A 77 19.060 9.875 14.912 1.00 84.38 O
|
| 625 |
+
ATOM 625 OG1 THR A 77 20.011 7.123 18.019 1.00 76.05 O
|
| 626 |
+
ATOM 626 C GLN A 78 17.004 8.244 12.177 1.00 90.38 C
|
| 627 |
+
ATOM 627 CA GLN A 78 18.400 8.796 12.455 1.00 89.94 C
|
| 628 |
+
ATOM 628 CB GLN A 78 19.259 8.713 11.191 1.00 87.60 C
|
| 629 |
+
ATOM 629 CD GLN A 78 21.540 9.040 10.147 1.00 74.09 C
|
| 630 |
+
ATOM 630 CG GLN A 78 20.667 9.262 11.367 1.00 78.29 C
|
| 631 |
+
ATOM 631 N GLN A 78 19.039 8.082 13.556 1.00 89.51 N
|
| 632 |
+
ATOM 632 NE2 GLN A 78 22.834 9.308 10.287 1.00 65.07 N
|
| 633 |
+
ATOM 633 O GLN A 78 16.748 7.057 12.386 1.00 89.36 O
|
| 634 |
+
ATOM 634 OE1 GLN A 78 21.056 8.632 9.087 1.00 71.61 O
|
| 635 |
+
ATOM 635 C PHE A 79 14.398 9.248 9.949 1.00 91.20 C
|
| 636 |
+
ATOM 636 CA PHE A 79 14.835 8.776 11.331 1.00 91.43 C
|
| 637 |
+
ATOM 637 CB PHE A 79 13.897 9.348 12.400 1.00 91.04 C
|
| 638 |
+
ATOM 638 CD1 PHE A 79 13.894 7.804 14.386 1.00 88.83 C
|
| 639 |
+
ATOM 639 CD2 PHE A 79 15.083 9.872 14.554 1.00 88.87 C
|
| 640 |
+
ATOM 640 CE1 PHE A 79 14.265 7.480 15.690 1.00 88.99 C
|
| 641 |
+
ATOM 641 CE2 PHE A 79 15.458 9.555 15.856 1.00 89.24 C
|
| 642 |
+
ATOM 642 CG PHE A 79 14.299 9.000 13.808 1.00 90.53 C
|
| 643 |
+
ATOM 643 CZ PHE A 79 15.046 8.359 16.423 1.00 88.37 C
|
| 644 |
+
ATOM 644 N PHE A 79 16.214 9.162 11.599 1.00 90.89 N
|
| 645 |
+
ATOM 645 O PHE A 79 14.843 10.296 9.476 1.00 90.40 O
|
| 646 |
+
ATOM 646 C ASN A 80 11.974 9.861 8.036 1.00 91.08 C
|
| 647 |
+
ATOM 647 CA ASN A 80 13.034 8.764 8.040 1.00 91.00 C
|
| 648 |
+
ATOM 648 CB ASN A 80 12.496 7.504 7.358 1.00 89.14 C
|
| 649 |
+
ATOM 649 CG ASN A 80 13.580 6.481 7.082 1.00 80.88 C
|
| 650 |
+
ATOM 650 N ASN A 80 13.486 8.460 9.393 1.00 91.12 N
|
| 651 |
+
ATOM 651 ND2 ASN A 80 13.209 5.206 7.087 1.00 73.16 N
|
| 652 |
+
ATOM 652 O ASN A 80 11.655 10.419 6.985 1.00 89.83 O
|
| 653 |
+
ATOM 653 OD1 ASN A 80 14.743 6.834 6.868 1.00 73.53 O
|
| 654 |
+
ATOM 654 C SER A 81 10.386 11.786 10.645 1.00 92.97 C
|
| 655 |
+
ATOM 655 CA SER A 81 10.398 11.166 9.251 1.00 92.20 C
|
| 656 |
+
ATOM 656 CB SER A 81 9.021 10.582 8.932 1.00 91.17 C
|
| 657 |
+
ATOM 657 N SER A 81 11.428 10.139 9.138 1.00 91.64 N
|
| 658 |
+
ATOM 658 O SER A 81 10.898 11.195 11.597 1.00 92.83 O
|
| 659 |
+
ATOM 659 OG SER A 81 8.611 9.679 9.944 1.00 87.33 O
|
| 660 |
+
ATOM 660 C LEU A 82 8.741 12.840 12.928 1.00 94.33 C
|
| 661 |
+
ATOM 661 CA LEU A 82 9.653 13.653 12.014 1.00 93.86 C
|
| 662 |
+
ATOM 662 CB LEU A 82 9.090 15.066 11.838 1.00 92.33 C
|
| 663 |
+
ATOM 663 CD1 LEU A 82 9.292 17.399 10.943 1.00 73.57 C
|
| 664 |
+
ATOM 664 CD2 LEU A 82 11.208 16.366 12.192 1.00 73.47 C
|
| 665 |
+
ATOM 665 CG LEU A 82 10.041 16.106 11.244 1.00 83.94 C
|
| 666 |
+
ATOM 666 N LEU A 82 9.806 12.999 10.719 1.00 93.23 N
|
| 667 |
+
ATOM 667 O LEU A 82 8.924 12.833 14.147 1.00 94.04 O
|
| 668 |
+
ATOM 668 C GLN A 83 7.568 10.156 13.834 1.00 94.72 C
|
| 669 |
+
ATOM 669 CA GLN A 83 6.806 11.281 13.141 1.00 94.75 C
|
| 670 |
+
ATOM 670 CB GLN A 83 5.719 10.699 12.236 1.00 93.86 C
|
| 671 |
+
ATOM 671 CD GLN A 83 5.113 12.260 10.338 1.00 86.13 C
|
| 672 |
+
ATOM 672 CG GLN A 83 4.736 11.735 11.710 1.00 89.61 C
|
| 673 |
+
ATOM 673 N GLN A 83 7.708 12.134 12.375 1.00 94.55 N
|
| 674 |
+
ATOM 674 NE2 GLN A 83 4.112 12.639 9.552 1.00 83.79 N
|
| 675 |
+
ATOM 675 O GLN A 83 7.341 9.881 15.015 1.00 94.28 O
|
| 676 |
+
ATOM 676 OE1 GLN A 83 6.296 12.326 9.988 1.00 85.04 O
|
| 677 |
+
ATOM 677 C GLN A 84 10.194 9.030 14.791 1.00 94.18 C
|
| 678 |
+
ATOM 678 CA GLN A 84 9.288 8.495 13.686 1.00 94.08 C
|
| 679 |
+
ATOM 679 CB GLN A 84 10.124 7.790 12.616 1.00 92.94 C
|
| 680 |
+
ATOM 680 CD GLN A 84 10.162 6.216 10.634 1.00 81.04 C
|
| 681 |
+
ATOM 681 CG GLN A 84 9.307 6.916 11.674 1.00 85.96 C
|
| 682 |
+
ATOM 682 N GLN A 84 8.492 9.564 13.093 1.00 94.01 N
|
| 683 |
+
ATOM 683 NE2 GLN A 84 9.515 5.515 9.710 1.00 74.62 N
|
| 684 |
+
ATOM 684 O GLN A 84 10.395 8.369 15.811 1.00 93.62 O
|
| 685 |
+
ATOM 685 OE1 GLN A 84 11.394 6.306 10.661 1.00 78.91 O
|
| 686 |
+
ATOM 686 C LEU A 85 10.807 11.105 16.807 1.00 94.44 C
|
| 687 |
+
ATOM 687 CA LEU A 85 11.580 10.843 15.520 1.00 94.18 C
|
| 688 |
+
ATOM 688 CB LEU A 85 12.152 12.155 14.977 1.00 93.23 C
|
| 689 |
+
ATOM 689 CD1 LEU A 85 14.171 13.636 15.092 1.00 79.27 C
|
| 690 |
+
ATOM 690 CD2 LEU A 85 12.322 13.906 16.767 1.00 79.52 C
|
| 691 |
+
ATOM 691 CG LEU A 85 13.098 12.918 15.903 1.00 87.72 C
|
| 692 |
+
ATOM 692 N LEU A 85 10.728 10.205 14.523 1.00 93.83 N
|
| 693 |
+
ATOM 693 O LEU A 85 11.250 10.721 17.892 1.00 94.09 O
|
| 694 |
+
ATOM 694 C VAL A 86 8.369 10.730 18.583 1.00 94.81 C
|
| 695 |
+
ATOM 695 CA VAL A 86 8.810 12.015 17.887 1.00 95.09 C
|
| 696 |
+
ATOM 696 CB VAL A 86 7.577 12.861 17.498 1.00 94.64 C
|
| 697 |
+
ATOM 697 CG1 VAL A 86 6.601 12.964 18.668 1.00 93.10 C
|
| 698 |
+
ATOM 698 CG2 VAL A 86 8.008 14.252 17.035 1.00 92.66 C
|
| 699 |
+
ATOM 699 N VAL A 86 9.627 11.691 16.722 1.00 94.90 N
|
| 700 |
+
ATOM 700 O VAL A 86 8.393 10.644 19.813 1.00 94.17 O
|
| 701 |
+
ATOM 701 C ALA A 87 8.699 7.794 19.195 1.00 94.68 C
|
| 702 |
+
ATOM 702 CA ALA A 87 7.567 8.428 18.389 1.00 94.85 C
|
| 703 |
+
ATOM 703 CB ALA A 87 7.099 7.474 17.294 1.00 94.00 C
|
| 704 |
+
ATOM 704 N ALA A 87 7.984 9.702 17.811 1.00 94.96 N
|
| 705 |
+
ATOM 705 O ALA A 87 8.476 7.279 20.292 1.00 94.00 O
|
| 706 |
+
ATOM 706 C TYR A 88 11.269 8.039 20.647 1.00 94.27 C
|
| 707 |
+
ATOM 707 CA TYR A 88 11.019 7.324 19.325 1.00 94.45 C
|
| 708 |
+
ATOM 708 CB TYR A 88 12.267 7.412 18.440 1.00 93.93 C
|
| 709 |
+
ATOM 709 CD1 TYR A 88 13.826 5.534 19.089 1.00 89.00 C
|
| 710 |
+
ATOM 710 CD2 TYR A 88 14.397 7.758 19.746 1.00 88.74 C
|
| 711 |
+
ATOM 711 CE1 TYR A 88 14.978 5.050 19.700 1.00 88.35 C
|
| 712 |
+
ATOM 712 CE2 TYR A 88 15.552 7.285 20.361 1.00 88.67 C
|
| 713 |
+
ATOM 713 CG TYR A 88 13.519 6.892 19.103 1.00 92.21 C
|
| 714 |
+
ATOM 714 CZ TYR A 88 15.833 5.933 20.332 1.00 86.95 C
|
| 715 |
+
ATOM 715 N TYR A 88 9.863 7.887 18.637 1.00 94.37 N
|
| 716 |
+
ATOM 716 O TYR A 88 11.431 7.396 21.687 1.00 93.60 O
|
| 717 |
+
ATOM 717 OH TYR A 88 16.975 5.459 20.941 1.00 80.98 O
|
| 718 |
+
ATOM 718 C TYR A 89 10.463 10.113 22.846 1.00 93.98 C
|
| 719 |
+
ATOM 719 CA TYR A 89 11.635 10.090 21.872 1.00 94.33 C
|
| 720 |
+
ATOM 720 CB TYR A 89 12.044 11.521 21.515 1.00 93.88 C
|
| 721 |
+
ATOM 721 CD1 TYR A 89 14.540 11.346 21.865 1.00 91.02 C
|
| 722 |
+
ATOM 722 CD2 TYR A 89 13.743 12.052 19.726 1.00 90.78 C
|
| 723 |
+
ATOM 723 CE1 TYR A 89 15.853 11.456 21.419 1.00 90.46 C
|
| 724 |
+
ATOM 724 CE2 TYR A 89 15.052 12.166 19.270 1.00 90.55 C
|
| 725 |
+
ATOM 725 CG TYR A 89 13.467 11.641 21.025 1.00 93.16 C
|
| 726 |
+
ATOM 726 CZ TYR A 89 16.099 11.866 20.122 1.00 89.66 C
|
| 727 |
+
ATOM 727 N TYR A 89 11.297 9.338 20.668 1.00 94.03 N
|
| 728 |
+
ATOM 728 O TYR A 89 10.602 10.573 23.982 1.00 93.10 O
|
| 729 |
+
ATOM 729 OH TYR A 89 17.397 11.977 19.677 1.00 86.24 O
|
| 730 |
+
ATOM 730 C SER A 90 8.400 8.209 24.153 1.00 93.98 C
|
| 731 |
+
ATOM 731 CA SER A 90 8.182 9.454 23.301 1.00 94.78 C
|
| 732 |
+
ATOM 732 CB SER A 90 6.873 9.326 22.522 1.00 93.92 C
|
| 733 |
+
ATOM 733 N SER A 90 9.300 9.675 22.390 1.00 94.89 N
|
| 734 |
+
ATOM 734 O SER A 90 7.811 8.074 25.228 1.00 92.41 O
|
| 735 |
+
ATOM 735 OG SER A 90 6.537 10.552 21.895 1.00 83.61 O
|
| 736 |
+
ATOM 736 C LYS A 91 11.001 6.169 25.102 1.00 92.74 C
|
| 737 |
+
ATOM 737 CA LYS A 91 9.631 6.120 24.432 1.00 93.56 C
|
| 738 |
+
ATOM 738 CB LYS A 91 9.558 4.927 23.477 1.00 92.17 C
|
| 739 |
+
ATOM 739 CD LYS A 91 8.161 3.478 21.965 1.00 80.04 C
|
| 740 |
+
ATOM 740 CE LYS A 91 6.795 3.280 21.322 1.00 72.88 C
|
| 741 |
+
ATOM 741 CG LYS A 91 8.171 4.678 22.902 1.00 84.62 C
|
| 742 |
+
ATOM 742 N LYS A 91 9.350 7.364 23.720 1.00 94.01 N
|
| 743 |
+
ATOM 743 NZ LYS A 91 6.793 2.132 20.367 1.00 66.61 N
|
| 744 |
+
ATOM 744 O LYS A 91 11.237 5.475 26.093 1.00 90.95 O
|
| 745 |
+
ATOM 745 C HIS A 92 13.701 8.567 25.137 1.00 89.33 C
|
| 746 |
+
ATOM 746 CA HIS A 92 13.268 7.114 24.976 1.00 90.62 C
|
| 747 |
+
ATOM 747 CB HIS A 92 14.203 6.391 24.005 1.00 88.29 C
|
| 748 |
+
ATOM 748 CD2 HIS A 92 13.998 3.817 24.238 1.00 72.15 C
|
| 749 |
+
ATOM 749 CE1 HIS A 92 12.707 3.448 22.505 1.00 72.91 C
|
| 750 |
+
ATOM 750 CG HIS A 92 13.750 5.011 23.651 1.00 79.76 C
|
| 751 |
+
ATOM 751 N HIS A 92 11.886 7.025 24.517 1.00 90.67 N
|
| 752 |
+
ATOM 752 ND1 HIS A 92 12.938 4.749 22.568 1.00 69.91 N
|
| 753 |
+
ATOM 753 NE2 HIS A 92 13.338 2.859 23.506 1.00 72.52 N
|
| 754 |
+
ATOM 754 O HIS A 92 13.467 9.392 24.251 1.00 86.78 O
|
| 755 |
+
ATOM 755 C ALA A 93 16.121 10.456 25.567 1.00 85.24 C
|
| 756 |
+
ATOM 756 CA ALA A 93 14.832 10.269 26.363 1.00 86.33 C
|
| 757 |
+
ATOM 757 CB ALA A 93 15.063 10.615 27.832 1.00 84.14 C
|
| 758 |
+
ATOM 758 N ALA A 93 14.329 8.904 26.234 1.00 86.65 N
|
| 759 |
+
ATOM 759 O ALA A 93 16.279 11.450 24.854 1.00 82.19 O
|
| 760 |
+
ATOM 760 C ASP A 94 18.904 10.724 24.423 1.00 86.25 C
|
| 761 |
+
ATOM 761 CA ASP A 94 18.210 9.385 24.661 1.00 86.84 C
|
| 762 |
+
ATOM 762 CB ASP A 94 17.909 8.703 23.325 1.00 83.52 C
|
| 763 |
+
ATOM 763 CG ASP A 94 17.787 7.194 23.443 1.00 74.19 C
|
| 764 |
+
ATOM 764 N ASP A 94 16.985 9.559 25.435 1.00 87.53 N
|
| 765 |
+
ATOM 765 O ASP A 94 19.179 11.091 23.279 1.00 81.11 O
|
| 766 |
+
ATOM 766 OD1 ASP A 94 17.998 6.649 24.548 1.00 64.31 O
|
| 767 |
+
ATOM 767 OD2 ASP A 94 17.479 6.543 22.421 1.00 69.82 O
|
| 768 |
+
ATOM 768 C GLY A 95 19.115 13.944 25.504 1.00 85.73 C
|
| 769 |
+
ATOM 769 CA GLY A 95 20.003 12.734 25.284 1.00 85.05 C
|
| 770 |
+
ATOM 770 N GLY A 95 19.289 11.472 25.391 1.00 85.12 N
|
| 771 |
+
ATOM 771 O GLY A 95 19.606 15.069 25.618 1.00 84.45 O
|
| 772 |
+
ATOM 772 C LEU A 96 16.778 15.001 27.320 1.00 90.09 C
|
| 773 |
+
ATOM 773 CA LEU A 96 16.900 14.832 25.809 1.00 90.71 C
|
| 774 |
+
ATOM 774 CB LEU A 96 15.525 14.545 25.202 1.00 90.05 C
|
| 775 |
+
ATOM 775 CD1 LEU A 96 14.035 14.387 23.191 1.00 86.10 C
|
| 776 |
+
ATOM 776 CD2 LEU A 96 16.305 15.439 22.990 1.00 86.49 C
|
| 777 |
+
ATOM 777 CG LEU A 96 15.478 14.362 23.685 1.00 88.89 C
|
| 778 |
+
ATOM 778 N LEU A 96 17.836 13.762 25.481 1.00 90.06 N
|
| 779 |
+
ATOM 779 O LEU A 96 17.136 14.100 28.082 1.00 88.75 O
|
| 780 |
+
ATOM 780 C CYS A 97 15.022 15.454 29.722 1.00 90.00 C
|
| 781 |
+
ATOM 781 CA CYS A 97 16.065 16.393 29.128 1.00 90.53 C
|
| 782 |
+
ATOM 782 CB CYS A 97 15.627 17.844 29.320 1.00 89.53 C
|
| 783 |
+
ATOM 783 N CYS A 97 16.280 16.106 27.714 1.00 90.19 N
|
| 784 |
+
ATOM 784 O CYS A 97 15.040 15.179 30.923 1.00 88.34 O
|
| 785 |
+
ATOM 785 SG CYS A 97 14.091 18.260 28.465 1.00 90.98 S
|
| 786 |
+
ATOM 786 C HIS A 98 12.429 13.488 28.056 1.00 91.33 C
|
| 787 |
+
ATOM 787 CA HIS A 98 13.043 14.137 29.291 1.00 91.16 C
|
| 788 |
+
ATOM 788 CB HIS A 98 11.966 14.878 30.084 1.00 89.91 C
|
| 789 |
+
ATOM 789 CD2 HIS A 98 11.014 13.699 32.189 1.00 78.85 C
|
| 790 |
+
ATOM 790 CE1 HIS A 98 9.444 12.526 31.208 1.00 80.87 C
|
| 791 |
+
ATOM 791 CG HIS A 98 11.066 13.975 30.865 1.00 84.69 C
|
| 792 |
+
ATOM 792 N HIS A 98 14.126 15.044 28.928 1.00 90.26 N
|
| 793 |
+
ATOM 793 ND1 HIS A 98 10.071 13.225 30.276 1.00 78.53 N
|
| 794 |
+
ATOM 794 NE2 HIS A 98 9.998 12.796 32.377 1.00 81.10 N
|
| 795 |
+
ATOM 795 O HIS A 98 12.528 14.028 26.951 1.00 90.62 O
|
| 796 |
+
ATOM 796 C ARG A 99 9.881 12.715 26.856 1.00 92.96 C
|
| 797 |
+
ATOM 797 CA ARG A 99 11.077 11.825 27.182 1.00 92.67 C
|
| 798 |
+
ATOM 798 CB ARG A 99 10.600 10.413 27.526 1.00 90.49 C
|
| 799 |
+
ATOM 799 CD ARG A 99 9.266 8.920 29.056 1.00 76.07 C
|
| 800 |
+
ATOM 800 CG ARG A 99 9.675 10.351 28.732 1.00 79.77 C
|
| 801 |
+
ATOM 801 CZ ARG A 99 7.177 8.814 30.376 1.00 67.79 C
|
| 802 |
+
ATOM 802 N ARG A 99 11.861 12.382 28.278 1.00 92.21 N
|
| 803 |
+
ATOM 803 NE ARG A 99 8.505 8.847 30.301 1.00 72.38 N
|
| 804 |
+
ATOM 804 NH1 ARG A 99 6.435 8.849 29.276 1.00 57.04 N
|
| 805 |
+
ATOM 805 NH2 ARG A 99 6.588 8.748 31.561 1.00 51.95 N
|
| 806 |
+
ATOM 806 O ARG A 99 9.390 13.443 27.721 1.00 92.39 O
|
| 807 |
+
ATOM 807 C LEU A 100 6.922 12.780 25.673 1.00 92.79 C
|
| 808 |
+
ATOM 808 CA LEU A 100 8.206 13.405 25.137 1.00 94.22 C
|
| 809 |
+
ATOM 809 CB LEU A 100 8.147 13.490 23.610 1.00 93.29 C
|
| 810 |
+
ATOM 810 CD1 LEU A 100 9.251 13.871 21.390 1.00 85.64 C
|
| 811 |
+
ATOM 811 CD2 LEU A 100 9.894 15.278 23.367 1.00 86.15 C
|
| 812 |
+
ATOM 812 CG LEU A 100 9.442 13.897 22.903 1.00 90.77 C
|
| 813 |
+
ATOM 813 N LEU A 100 9.373 12.639 25.561 1.00 93.59 N
|
| 814 |
+
ATOM 814 O LEU A 100 6.561 11.666 25.287 1.00 90.57 O
|
| 815 |
+
ATOM 815 C THR A 101 3.690 13.404 26.740 1.00 92.15 C
|
| 816 |
+
ATOM 816 CA THR A 101 5.026 12.840 27.215 1.00 93.14 C
|
| 817 |
+
ATOM 817 CB THR A 101 5.156 13.032 28.737 1.00 91.39 C
|
| 818 |
+
ATOM 818 CG2 THR A 101 6.383 12.307 29.280 1.00 74.32 C
|
| 819 |
+
ATOM 819 N THR A 101 6.134 13.470 26.505 1.00 93.64 N
|
| 820 |
+
ATOM 820 O THR A 101 2.709 12.668 26.615 1.00 89.62 O
|
| 821 |
+
ATOM 821 OG1 THR A 101 5.272 14.430 29.028 1.00 75.22 O
|
| 822 |
+
ATOM 822 C THR A 102 2.613 16.402 25.111 1.00 93.86 C
|
| 823 |
+
ATOM 823 CA THR A 102 2.393 15.367 26.210 1.00 93.48 C
|
| 824 |
+
ATOM 824 CB THR A 102 1.783 16.050 27.448 1.00 91.58 C
|
| 825 |
+
ATOM 825 CG2 THR A 102 0.409 16.633 27.133 1.00 70.65 C
|
| 826 |
+
ATOM 826 N THR A 102 3.644 14.691 26.541 1.00 93.35 N
|
| 827 |
+
ATOM 827 O THR A 102 3.564 17.185 25.170 1.00 93.30 O
|
| 828 |
+
ATOM 828 OG1 THR A 102 1.652 15.089 28.502 1.00 71.80 O
|
| 829 |
+
ATOM 829 C VAL A 103 1.307 18.762 23.754 1.00 94.39 C
|
| 830 |
+
ATOM 830 CA VAL A 103 1.754 17.432 23.152 1.00 94.74 C
|
| 831 |
+
ATOM 831 CB VAL A 103 0.858 17.063 21.948 1.00 93.85 C
|
| 832 |
+
ATOM 832 CG1 VAL A 103 0.796 18.218 20.949 1.00 89.44 C
|
| 833 |
+
ATOM 833 CG2 VAL A 103 1.370 15.794 21.271 1.00 88.75 C
|
| 834 |
+
ATOM 834 N VAL A 103 1.729 16.392 24.176 1.00 94.51 N
|
| 835 |
+
ATOM 835 O VAL A 103 0.350 18.808 24.531 1.00 93.57 O
|
| 836 |
+
ATOM 836 C CYS A 104 0.299 21.447 23.531 1.00 91.70 C
|
| 837 |
+
ATOM 837 CA CYS A 104 1.714 21.084 23.968 1.00 93.86 C
|
| 838 |
+
ATOM 838 CB CYS A 104 2.702 22.126 23.445 1.00 92.48 C
|
| 839 |
+
ATOM 839 N CYS A 104 2.080 19.752 23.499 1.00 93.81 N
|
| 840 |
+
ATOM 840 O CYS A 104 -0.063 21.263 22.368 1.00 88.08 O
|
| 841 |
+
ATOM 841 SG CYS A 104 2.464 23.772 24.149 1.00 86.20 S
|
| 842 |
+
ATOM 842 C PRO A 105 -2.061 23.493 23.134 1.00 85.61 C
|
| 843 |
+
ATOM 843 CA PRO A 105 -1.992 22.261 24.034 1.00 86.96 C
|
| 844 |
+
ATOM 844 CB PRO A 105 -2.677 22.526 25.376 1.00 84.57 C
|
| 845 |
+
ATOM 845 CD PRO A 105 -0.298 22.194 25.751 1.00 80.83 C
|
| 846 |
+
ATOM 846 CG PRO A 105 -1.557 22.764 26.337 1.00 81.40 C
|
| 847 |
+
ATOM 847 N PRO A 105 -0.620 21.917 24.417 1.00 88.24 N
|
| 848 |
+
ATOM 848 O PRO A 105 -1.187 24.362 23.202 1.00 81.41 O
|
| 849 |
+
TER 849 PRO A 105
|
| 850 |
+
END
|
1o4l/1o4l_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1pwp/1pwp_ligand.mol2
ADDED
|
@@ -0,0 +1,115 @@
|
|
|
|
|
|
|
|
|
|
|
|
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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 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:52 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1pwp_ligand
|
| 7 |
+
48 51 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 C12 86.5010 37.8380 135.8300 C.ar 1 NSC -0.0332
|
| 14 |
+
2 C3 87.1650 37.0570 134.8560 C.ar 1 NSC 0.0107
|
| 15 |
+
3 C2 88.4970 37.3280 134.4960 C.ar 1 NSC 0.0577
|
| 16 |
+
4 N1 89.1700 38.3190 135.0860 N.pl3 1 NSC -0.3261
|
| 17 |
+
5 C7 89.1190 36.5490 133.5040 C.ar 1 NSC -0.0204
|
| 18 |
+
6 C6 88.4000 35.5100 132.8860 C.ar 1 NSC -0.0024
|
| 19 |
+
7 C8 89.0620 34.6590 131.7990 C.3 1 NSC -0.0211
|
| 20 |
+
8 N5 87.1110 35.2610 133.2490 N.ar 1 NSC -0.3321
|
| 21 |
+
9 C4 86.4800 35.9970 134.2060 C.ar 1 NSC 0.0122
|
| 22 |
+
10 C9 85.1410 35.7210 134.5360 C.ar 1 NSC -0.0548
|
| 23 |
+
11 C10 84.4790 36.5020 135.5050 C.ar 1 NSC -0.0349
|
| 24 |
+
12 C11 85.1460 37.5650 136.1560 C.ar 1 NSC 0.0687
|
| 25 |
+
13 N13 84.4550 38.2960 137.0620 N.am 1 NSC -0.2153
|
| 26 |
+
14 C14 84.9220 39.3400 137.7740 C.2 1 NSC 0.3160
|
| 27 |
+
15 O28 86.0810 39.7560 137.6570 O.2 1 NSC -0.3806
|
| 28 |
+
16 N15 84.0270 39.9120 138.6070 N.am 1 NSC -0.2153
|
| 29 |
+
17 C16 84.2500 40.9560 139.4400 C.ar 1 NSC 0.0687
|
| 30 |
+
18 C17 85.5420 41.5190 139.6380 C.ar 1 NSC -0.0332
|
| 31 |
+
19 C18 85.7340 42.5280 140.6110 C.ar 1 NSC 0.0107
|
| 32 |
+
20 C24 87.0050 43.0810 140.8490 C.ar 1 NSC 0.0577
|
| 33 |
+
21 N25 88.0620 42.6830 140.1420 N.pl3 1 NSC -0.3261
|
| 34 |
+
22 C23 87.1610 44.0620 141.8430 C.ar 1 NSC -0.0204
|
| 35 |
+
23 C21 86.0430 44.4780 142.5860 C.ar 1 NSC -0.0024
|
| 36 |
+
24 C20 86.2000 45.5460 143.6720 C.3 1 NSC -0.0211
|
| 37 |
+
25 N22 84.8200 43.9330 142.3410 N.ar 1 NSC -0.3321
|
| 38 |
+
26 C19 84.6380 42.9810 141.3850 C.ar 1 NSC 0.0122
|
| 39 |
+
27 C26 83.3630 42.4280 141.1790 C.ar 1 NSC -0.0548
|
| 40 |
+
28 C27 83.1700 41.4220 140.2150 C.ar 1 NSC -0.0349
|
| 41 |
+
29 H1 87.0262 38.6451 136.3278 H 1 NSC 0.0476
|
| 42 |
+
30 H2 90.1454 38.5110 134.8165 H 1 NSC 0.1797
|
| 43 |
+
31 H3 88.7137 38.8914 135.8106 H 1 NSC 0.1797
|
| 44 |
+
32 H4 90.1454 36.7479 133.2176 H 1 NSC 0.0483
|
| 45 |
+
33 H5 88.3478 33.9039 131.4388 H 1 NSC 0.0419
|
| 46 |
+
34 H6 89.9478 34.1568 132.2151 H 1 NSC 0.0419
|
| 47 |
+
35 H7 89.3659 35.3048 130.9620 H 1 NSC 0.0419
|
| 48 |
+
36 H8 84.6182 34.9080 134.0454 H 1 NSC 0.0584
|
| 49 |
+
37 H9 83.4465 36.2850 135.7539 H 1 NSC 0.0582
|
| 50 |
+
38 H10 83.5024 38.0349 137.2184 H 1 NSC 0.2256
|
| 51 |
+
39 H11 83.1049 39.5251 138.6091 H 1 NSC 0.2256
|
| 52 |
+
40 H12 86.3798 41.1744 139.0427 H 1 NSC 0.0476
|
| 53 |
+
41 H13 88.9883 43.0947 140.3246 H 1 NSC 0.1797
|
| 54 |
+
42 H14 87.9527 41.9637 139.4129 H 1 NSC 0.1797
|
| 55 |
+
43 H15 88.1362 44.4945 142.0352 H 1 NSC 0.0483
|
| 56 |
+
44 H16 85.2236 45.7387 144.1406 H 1 NSC 0.0419
|
| 57 |
+
45 H17 86.5798 46.4746 143.2209 H 1 NSC 0.0419
|
| 58 |
+
46 H18 86.9092 45.1920 144.4347 H 1 NSC 0.0419
|
| 59 |
+
47 H19 82.5225 42.7789 141.7668 H 1 NSC 0.0584
|
| 60 |
+
48 H20 82.1817 41.0018 140.0672 H 1 NSC 0.0582
|
| 61 |
+
@<TRIPOS>BOND
|
| 62 |
+
1 1 2 ar
|
| 63 |
+
2 1 12 ar
|
| 64 |
+
3 2 3 ar
|
| 65 |
+
4 2 9 ar
|
| 66 |
+
5 3 4 1
|
| 67 |
+
6 3 5 ar
|
| 68 |
+
7 5 6 ar
|
| 69 |
+
8 6 7 1
|
| 70 |
+
9 6 8 ar
|
| 71 |
+
10 8 9 ar
|
| 72 |
+
11 9 10 ar
|
| 73 |
+
12 10 11 ar
|
| 74 |
+
13 11 12 ar
|
| 75 |
+
14 12 13 1
|
| 76 |
+
15 13 14 am
|
| 77 |
+
16 14 15 2
|
| 78 |
+
17 14 16 am
|
| 79 |
+
18 16 17 1
|
| 80 |
+
19 17 18 ar
|
| 81 |
+
20 17 28 ar
|
| 82 |
+
21 18 19 ar
|
| 83 |
+
22 19 20 ar
|
| 84 |
+
23 19 26 ar
|
| 85 |
+
24 20 21 1
|
| 86 |
+
25 20 22 ar
|
| 87 |
+
26 22 23 ar
|
| 88 |
+
27 23 24 1
|
| 89 |
+
28 23 25 ar
|
| 90 |
+
29 25 26 ar
|
| 91 |
+
30 26 27 ar
|
| 92 |
+
31 27 28 ar
|
| 93 |
+
32 1 29 1
|
| 94 |
+
33 4 30 1
|
| 95 |
+
34 4 31 1
|
| 96 |
+
35 5 32 1
|
| 97 |
+
36 7 33 1
|
| 98 |
+
37 7 34 1
|
| 99 |
+
38 7 35 1
|
| 100 |
+
39 10 36 1
|
| 101 |
+
40 11 37 1
|
| 102 |
+
41 13 38 1
|
| 103 |
+
42 16 39 1
|
| 104 |
+
43 18 40 1
|
| 105 |
+
44 21 41 1
|
| 106 |
+
45 21 42 1
|
| 107 |
+
46 22 43 1
|
| 108 |
+
47 24 44 1
|
| 109 |
+
48 24 45 1
|
| 110 |
+
49 24 46 1
|
| 111 |
+
50 27 47 1
|
| 112 |
+
51 28 48 1
|
| 113 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 114 |
+
1 NSC 1
|
| 115 |
+
|
1pwp/1pwp_ligand.sdf
ADDED
|
@@ -0,0 +1,105 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
1pwp_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
48 51 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
86.5010 37.8380 135.8300 C 0 0 0 0 0
|
| 6 |
+
87.1650 37.0570 134.8560 C 0 0 0 0 0
|
| 7 |
+
88.4970 37.3280 134.4960 C 0 0 0 0 0
|
| 8 |
+
89.1700 38.3190 135.0860 N 0 0 0 0 0
|
| 9 |
+
89.1190 36.5490 133.5040 C 0 0 0 0 0
|
| 10 |
+
88.4000 35.5100 132.8860 C 0 0 0 0 0
|
| 11 |
+
89.0620 34.6590 131.7990 C 0 0 0 0 0
|
| 12 |
+
87.1110 35.2610 133.2490 N 0 0 0 0 0
|
| 13 |
+
86.4800 35.9970 134.2060 C 0 0 0 0 0
|
| 14 |
+
85.1410 35.7210 134.5360 C 0 0 0 0 0
|
| 15 |
+
84.4790 36.5020 135.5050 C 0 0 0 0 0
|
| 16 |
+
85.1460 37.5650 136.1560 C 0 0 0 0 0
|
| 17 |
+
84.4550 38.2960 137.0620 N 0 0 0 0 0
|
| 18 |
+
84.9220 39.3400 137.7740 C 0 0 0 0 0
|
| 19 |
+
86.0810 39.7560 137.6570 O 0 0 0 0 0
|
| 20 |
+
84.0270 39.9120 138.6070 N 0 0 0 0 0
|
| 21 |
+
84.2500 40.9560 139.4400 C 0 0 0 0 0
|
| 22 |
+
85.5420 41.5190 139.6380 C 0 0 0 0 0
|
| 23 |
+
85.7340 42.5280 140.6110 C 0 0 0 0 0
|
| 24 |
+
87.0050 43.0810 140.8490 C 0 0 0 0 0
|
| 25 |
+
88.0620 42.6830 140.1420 N 0 0 0 0 0
|
| 26 |
+
87.1610 44.0620 141.8430 C 0 0 0 0 0
|
| 27 |
+
86.0430 44.4780 142.5860 C 0 0 0 0 0
|
| 28 |
+
86.2000 45.5460 143.6720 C 0 0 0 0 0
|
| 29 |
+
84.8200 43.9330 142.3410 N 0 0 0 0 0
|
| 30 |
+
84.6380 42.9810 141.3850 C 0 0 0 0 0
|
| 31 |
+
83.3630 42.4280 141.1790 C 0 0 0 0 0
|
| 32 |
+
83.1700 41.4220 140.2150 C 0 0 0 0 0
|
| 33 |
+
87.0291 38.6495 136.3306 H 0 0 0 0 0
|
| 34 |
+
88.7181 38.8859 135.8035 H 0 0 0 0 0
|
| 35 |
+
90.1359 38.5091 134.8191 H 0 0 0 0 0
|
| 36 |
+
90.1511 36.7490 133.2161 H 0 0 0 0 0
|
| 37 |
+
89.3627 35.3001 130.9703 H 0 0 0 0 0
|
| 38 |
+
89.9395 34.1620 132.2126 H 0 0 0 0 0
|
| 39 |
+
88.3534 33.9112 131.4429 H 0 0 0 0 0
|
| 40 |
+
84.6153 34.9035 134.0427 H 0 0 0 0 0
|
| 41 |
+
83.4408 36.2838 135.7552 H 0 0 0 0 0
|
| 42 |
+
83.4834 38.0296 137.2216 H 0 0 0 0 0
|
| 43 |
+
83.0864 39.5174 138.6092 H 0 0 0 0 0
|
| 44 |
+
86.3845 41.1725 139.0394 H 0 0 0 0 0
|
| 45 |
+
87.9538 41.9707 139.4200 H 0 0 0 0 0
|
| 46 |
+
88.9793 43.0907 140.3228 H 0 0 0 0 0
|
| 47 |
+
88.1416 44.4969 142.0363 H 0 0 0 0 0
|
| 48 |
+
86.9030 45.1940 144.4270 H 0 0 0 0 0
|
| 49 |
+
86.5764 46.4655 143.2238 H 0 0 0 0 0
|
| 50 |
+
85.2320 45.7361 144.1355 H 0 0 0 0 0
|
| 51 |
+
82.5179 42.7808 141.7700 H 0 0 0 0 0
|
| 52 |
+
82.1763 40.9994 140.0664 H 0 0 0 0 0
|
| 53 |
+
1 2 4 0 0 0
|
| 54 |
+
1 12 4 0 0 0
|
| 55 |
+
2 3 4 0 0 0
|
| 56 |
+
2 9 4 0 0 0
|
| 57 |
+
3 4 1 0 0 0
|
| 58 |
+
3 5 4 0 0 0
|
| 59 |
+
5 6 4 0 0 0
|
| 60 |
+
6 7 1 0 0 0
|
| 61 |
+
6 8 4 0 0 0
|
| 62 |
+
8 9 4 0 0 0
|
| 63 |
+
9 10 4 0 0 0
|
| 64 |
+
10 11 4 0 0 0
|
| 65 |
+
11 12 4 0 0 0
|
| 66 |
+
12 13 1 0 0 0
|
| 67 |
+
13 14 1 0 0 0
|
| 68 |
+
14 15 2 0 0 0
|
| 69 |
+
14 16 1 0 0 0
|
| 70 |
+
16 17 1 0 0 0
|
| 71 |
+
17 18 4 0 0 0
|
| 72 |
+
17 28 4 0 0 0
|
| 73 |
+
18 19 4 0 0 0
|
| 74 |
+
19 20 4 0 0 0
|
| 75 |
+
19 26 4 0 0 0
|
| 76 |
+
20 21 1 0 0 0
|
| 77 |
+
20 22 4 0 0 0
|
| 78 |
+
22 23 4 0 0 0
|
| 79 |
+
23 24 1 0 0 0
|
| 80 |
+
23 25 4 0 0 0
|
| 81 |
+
25 26 4 0 0 0
|
| 82 |
+
26 27 4 0 0 0
|
| 83 |
+
27 28 4 0 0 0
|
| 84 |
+
1 29 1 0 0 0
|
| 85 |
+
4 30 1 0 0 0
|
| 86 |
+
4 31 1 0 0 0
|
| 87 |
+
5 32 1 0 0 0
|
| 88 |
+
7 33 1 0 0 0
|
| 89 |
+
7 34 1 0 0 0
|
| 90 |
+
7 35 1 0 0 0
|
| 91 |
+
10 36 1 0 0 0
|
| 92 |
+
11 37 1 0 0 0
|
| 93 |
+
13 38 1 0 0 0
|
| 94 |
+
16 39 1 0 0 0
|
| 95 |
+
18 40 1 0 0 0
|
| 96 |
+
21 41 1 0 0 0
|
| 97 |
+
21 42 1 0 0 0
|
| 98 |
+
22 43 1 0 0 0
|
| 99 |
+
24 44 1 0 0 0
|
| 100 |
+
24 45 1 0 0 0
|
| 101 |
+
24 46 1 0 0 0
|
| 102 |
+
27 47 1 0 0 0
|
| 103 |
+
28 48 1 0 0 0
|
| 104 |
+
M END
|
| 105 |
+
$$$$
|
1pwp/1pwp_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1pwp/1pwp_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1t4e/1t4e_ligand.mol2
ADDED
|
@@ -0,0 +1,111 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:53 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1t4e_ligand
|
| 7 |
+
46 49 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 CL1 46.9900 12.5070 23.9630 Cl 1 DIZ -0.0769
|
| 14 |
+
2 C1 46.4590 13.0780 25.4790 C.ar 1 DIZ 0.0332
|
| 15 |
+
3 C2 45.4730 14.0890 25.5250 C.ar 1 DIZ -0.0543
|
| 16 |
+
4 C3 44.9950 14.5530 26.7710 C.ar 1 DIZ -0.0558
|
| 17 |
+
5 C4 45.5070 14.0040 28.0100 C.ar 1 DIZ -0.0042
|
| 18 |
+
6 C5 46.5220 12.9920 27.9340 C.ar 1 DIZ -0.0558
|
| 19 |
+
7 C6 46.9930 12.5320 26.6690 C.ar 1 DIZ -0.0543
|
| 20 |
+
8 C7 44.9600 14.4310 29.3870 C.3 1 DIZ 0.1344
|
| 21 |
+
9 C8 44.4820 15.9000 29.4790 C.2 1 DIZ 0.0728
|
| 22 |
+
10 O1 45.1280 16.8830 29.1700 O.co2 1 DIZ -0.5641
|
| 23 |
+
11 O2 43.2240 16.0420 29.9500 O.co2 1 DIZ -0.5641
|
| 24 |
+
12 N1 43.8710 13.3990 29.7940 N.am 1 DIZ -0.2151
|
| 25 |
+
13 C9 44.0370 12.7710 31.0370 C.2 1 DIZ 0.2059
|
| 26 |
+
14 O3 44.9980 13.0330 31.7820 O.2 1 DIZ -0.3925
|
| 27 |
+
15 C10 43.0860 11.7530 31.5240 C.ar 1 DIZ 0.0733
|
| 28 |
+
16 C11 43.6710 10.6720 32.2090 C.ar 1 DIZ -0.0443
|
| 29 |
+
17 C12 42.8840 9.6360 32.7030 C.ar 1 DIZ -0.0006
|
| 30 |
+
18 I1 43.8310 8.1200 33.6790 I 1 DIZ -0.0609
|
| 31 |
+
19 C13 41.4860 9.6330 32.5270 C.ar 1 DIZ -0.0602
|
| 32 |
+
20 C14 40.8780 10.7200 31.8340 C.ar 1 DIZ -0.0321
|
| 33 |
+
21 C15 41.6750 11.7920 31.3250 C.ar 1 DIZ 0.0905
|
| 34 |
+
22 N2 40.9860 12.8020 30.6500 N.am 1 DIZ -0.2238
|
| 35 |
+
23 C16 41.3750 13.4730 29.5120 C.2 1 DIZ 0.2445
|
| 36 |
+
24 O4 40.6240 14.3350 29.0510 O.2 1 DIZ -0.3777
|
| 37 |
+
25 C17 42.7390 13.1510 28.8060 C.3 1 DIZ 0.1766
|
| 38 |
+
26 C18 42.7140 11.7920 28.0130 C.ar 1 DIZ 0.0022
|
| 39 |
+
27 C19 43.9110 11.0910 27.7240 C.ar 1 DIZ -0.0551
|
| 40 |
+
28 C20 43.9440 9.9000 26.9940 C.ar 1 DIZ -0.0541
|
| 41 |
+
29 C21 42.7660 9.3640 26.5180 C.ar 1 DIZ 0.0333
|
| 42 |
+
30 CL2 42.8510 7.9550 25.6170 Cl 1 DIZ -0.0768
|
| 43 |
+
31 C22 41.5290 9.9890 26.7720 C.ar 1 DIZ -0.0541
|
| 44 |
+
32 C23 41.5020 11.2040 27.5210 C.ar 1 DIZ -0.0551
|
| 45 |
+
33 H1 45.0834 14.5085 24.6045 H 1 DIZ 0.0606
|
| 46 |
+
34 H2 44.2374 15.3277 26.8001 H 1 DIZ 0.0561
|
| 47 |
+
35 H3 46.9338 12.5740 28.8455 H 1 DIZ 0.0561
|
| 48 |
+
36 H4 47.7583 11.7659 26.6199 H 1 DIZ 0.0606
|
| 49 |
+
37 H5 45.7871 14.3377 30.1061 H 1 DIZ 0.0892
|
| 50 |
+
38 H6 44.7450 10.6460 32.3533 H 1 DIZ 0.0658
|
| 51 |
+
39 H7 40.8834 8.8182 32.9119 H 1 DIZ 0.0639
|
| 52 |
+
40 H8 39.8034 10.7339 31.6919 H 1 DIZ 0.0523
|
| 53 |
+
41 H9 40.1049 13.0700 31.0396 H 1 DIZ 0.2300
|
| 54 |
+
42 H10 42.8683 13.9162 28.0265 H 1 DIZ 0.0971
|
| 55 |
+
43 H11 44.8474 11.4988 28.0872 H 1 DIZ 0.0562
|
| 56 |
+
44 H12 44.8876 9.4016 26.8035 H 1 DIZ 0.0606
|
| 57 |
+
45 H13 40.6082 9.5521 26.4028 H 1 DIZ 0.0606
|
| 58 |
+
46 H14 40.5530 11.6885 27.7205 H 1 DIZ 0.0562
|
| 59 |
+
@<TRIPOS>BOND
|
| 60 |
+
1 1 2 1
|
| 61 |
+
2 2 3 ar
|
| 62 |
+
3 2 7 ar
|
| 63 |
+
4 3 4 ar
|
| 64 |
+
5 4 5 ar
|
| 65 |
+
6 5 6 ar
|
| 66 |
+
7 5 8 1
|
| 67 |
+
8 6 7 ar
|
| 68 |
+
9 8 9 1
|
| 69 |
+
10 8 12 1
|
| 70 |
+
11 9 10 ar
|
| 71 |
+
12 9 11 ar
|
| 72 |
+
13 12 13 am
|
| 73 |
+
14 12 25 1
|
| 74 |
+
15 13 14 2
|
| 75 |
+
16 13 15 1
|
| 76 |
+
17 15 16 ar
|
| 77 |
+
18 15 21 ar
|
| 78 |
+
19 16 17 ar
|
| 79 |
+
20 17 18 1
|
| 80 |
+
21 17 19 ar
|
| 81 |
+
22 19 20 ar
|
| 82 |
+
23 20 21 ar
|
| 83 |
+
24 21 22 1
|
| 84 |
+
25 22 23 am
|
| 85 |
+
26 23 24 2
|
| 86 |
+
27 23 25 1
|
| 87 |
+
28 25 26 1
|
| 88 |
+
29 26 27 ar
|
| 89 |
+
30 26 32 ar
|
| 90 |
+
31 27 28 ar
|
| 91 |
+
32 28 29 ar
|
| 92 |
+
33 29 30 1
|
| 93 |
+
34 29 31 ar
|
| 94 |
+
35 31 32 ar
|
| 95 |
+
36 3 33 1
|
| 96 |
+
37 4 34 1
|
| 97 |
+
38 6 35 1
|
| 98 |
+
39 7 36 1
|
| 99 |
+
40 8 37 1
|
| 100 |
+
41 16 38 1
|
| 101 |
+
42 19 39 1
|
| 102 |
+
43 20 40 1
|
| 103 |
+
44 22 41 1
|
| 104 |
+
45 25 42 1
|
| 105 |
+
46 27 43 1
|
| 106 |
+
47 28 44 1
|
| 107 |
+
48 31 45 1
|
| 108 |
+
49 32 46 1
|
| 109 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 110 |
+
1 DIZ 1
|
| 111 |
+
|
1t4e/1t4e_ligand.sdf
ADDED
|
@@ -0,0 +1,103 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
1t4e_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
47 50 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
46.9900 12.5070 23.9630 Cl 0 0 0 0 0
|
| 6 |
+
46.4590 13.0780 25.4790 C 0 0 0 0 0
|
| 7 |
+
45.4730 14.0890 25.5250 C 0 0 0 0 0
|
| 8 |
+
44.9950 14.5530 26.7710 C 0 0 0 0 0
|
| 9 |
+
45.5070 14.0040 28.0100 C 0 0 0 0 0
|
| 10 |
+
46.5220 12.9920 27.9340 C 0 0 0 0 0
|
| 11 |
+
46.9930 12.5320 26.6690 C 0 0 0 0 0
|
| 12 |
+
44.9600 14.4310 29.3870 C 0 0 0 0 0
|
| 13 |
+
44.4820 15.9000 29.4790 C 0 0 0 0 0
|
| 14 |
+
45.1280 16.8830 29.1700 O 0 0 0 0 0
|
| 15 |
+
43.2240 16.0420 29.9500 O 0 0 0 0 0
|
| 16 |
+
43.8710 13.3990 29.7940 N 0 0 0 0 0
|
| 17 |
+
44.0370 12.7710 31.0370 C 0 0 0 0 0
|
| 18 |
+
44.9980 13.0330 31.7820 O 0 0 0 0 0
|
| 19 |
+
43.0860 11.7530 31.5240 C 0 0 0 0 0
|
| 20 |
+
43.6710 10.6720 32.2090 C 0 0 0 0 0
|
| 21 |
+
42.8840 9.6360 32.7030 C 0 0 0 0 0
|
| 22 |
+
43.8310 8.1200 33.6790 I 0 0 0 0 0
|
| 23 |
+
41.4860 9.6330 32.5270 C 0 0 0 0 0
|
| 24 |
+
40.8780 10.7200 31.8340 C 0 0 0 0 0
|
| 25 |
+
41.6750 11.7920 31.3250 C 0 0 0 0 0
|
| 26 |
+
40.9860 12.8020 30.6500 N 0 0 0 0 0
|
| 27 |
+
41.3750 13.4730 29.5120 C 0 0 0 0 0
|
| 28 |
+
40.6240 14.3350 29.0510 O 0 0 0 0 0
|
| 29 |
+
42.7390 13.1510 28.8060 C 0 0 0 0 0
|
| 30 |
+
42.7140 11.7920 28.0130 C 0 0 0 0 0
|
| 31 |
+
43.9110 11.0910 27.7240 C 0 0 0 0 0
|
| 32 |
+
43.9440 9.9000 26.9940 C 0 0 0 0 0
|
| 33 |
+
42.7660 9.3640 26.5180 C 0 0 0 0 0
|
| 34 |
+
42.8510 7.9550 25.6170 Cl 0 0 0 0 0
|
| 35 |
+
41.5290 9.9890 26.7720 C 0 0 0 0 0
|
| 36 |
+
41.5020 11.2040 27.5210 C 0 0 0 0 0
|
| 37 |
+
45.0812 14.5109 24.5995 H 0 0 0 0 0
|
| 38 |
+
44.2332 15.3320 26.8003 H 0 0 0 0 0
|
| 39 |
+
46.9361 12.5717 28.8505 H 0 0 0 0 0
|
| 40 |
+
47.7625 11.7616 26.6196 H 0 0 0 0 0
|
| 41 |
+
45.7809 14.4204 30.1040 H 0 0 0 0 0
|
| 42 |
+
42.8570 15.1766 30.1451 H 0 0 0 0 0
|
| 43 |
+
44.7510 10.6458 32.3541 H 0 0 0 0 0
|
| 44 |
+
40.8801 8.8137 32.9140 H 0 0 0 0 0
|
| 45 |
+
39.7975 10.7340 31.6911 H 0 0 0 0 0
|
| 46 |
+
40.0872 13.0754 31.0474 H 0 0 0 0 0
|
| 47 |
+
42.9353 13.8373 27.9823 H 0 0 0 0 0
|
| 48 |
+
44.8526 11.5011 28.0892 H 0 0 0 0 0
|
| 49 |
+
44.8928 9.3989 26.8024 H 0 0 0 0 0
|
| 50 |
+
40.6031 9.5497 26.4008 H 0 0 0 0 0
|
| 51 |
+
40.5478 11.6911 27.7216 H 0 0 0 0 0
|
| 52 |
+
1 2 1 0 0 0
|
| 53 |
+
2 3 4 0 0 0
|
| 54 |
+
2 7 4 0 0 0
|
| 55 |
+
3 4 4 0 0 0
|
| 56 |
+
4 5 4 0 0 0
|
| 57 |
+
5 6 4 0 0 0
|
| 58 |
+
5 8 1 0 0 0
|
| 59 |
+
6 7 4 0 0 0
|
| 60 |
+
8 9 1 0 0 0
|
| 61 |
+
8 12 1 0 0 0
|
| 62 |
+
9 10 2 0 0 0
|
| 63 |
+
9 11 1 0 0 0
|
| 64 |
+
12 13 1 0 0 0
|
| 65 |
+
12 25 1 0 0 0
|
| 66 |
+
13 14 2 0 0 0
|
| 67 |
+
13 15 1 0 0 0
|
| 68 |
+
15 16 4 0 0 0
|
| 69 |
+
15 21 4 0 0 0
|
| 70 |
+
16 17 4 0 0 0
|
| 71 |
+
17 18 1 0 0 0
|
| 72 |
+
17 19 4 0 0 0
|
| 73 |
+
19 20 4 0 0 0
|
| 74 |
+
20 21 4 0 0 0
|
| 75 |
+
21 22 1 0 0 0
|
| 76 |
+
22 23 1 0 0 0
|
| 77 |
+
23 24 2 0 0 0
|
| 78 |
+
23 25 1 0 0 0
|
| 79 |
+
25 26 1 0 0 0
|
| 80 |
+
26 27 4 0 0 0
|
| 81 |
+
26 32 4 0 0 0
|
| 82 |
+
27 28 4 0 0 0
|
| 83 |
+
28 29 4 0 0 0
|
| 84 |
+
29 30 1 0 0 0
|
| 85 |
+
29 31 4 0 0 0
|
| 86 |
+
31 32 4 0 0 0
|
| 87 |
+
3 33 1 0 0 0
|
| 88 |
+
4 34 1 0 0 0
|
| 89 |
+
6 35 1 0 0 0
|
| 90 |
+
7 36 1 0 0 0
|
| 91 |
+
8 37 1 0 0 0
|
| 92 |
+
11 38 1 0 0 0
|
| 93 |
+
16 39 1 0 0 0
|
| 94 |
+
19 40 1 0 0 0
|
| 95 |
+
20 41 1 0 0 0
|
| 96 |
+
22 42 1 0 0 0
|
| 97 |
+
25 43 1 0 0 0
|
| 98 |
+
27 44 1 0 0 0
|
| 99 |
+
28 45 1 0 0 0
|
| 100 |
+
31 46 1 0 0 0
|
| 101 |
+
32 47 1 0 0 0
|
| 102 |
+
M END
|
| 103 |
+
$$$$
|
1t4e/1t4e_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1t4e/1t4e_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1u3q/1u3q_ligand.mol2
ADDED
|
@@ -0,0 +1,72 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
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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 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:53 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1u3q_ligand
|
| 7 |
+
27 29 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 C1 19.9970 -4.2710 17.3730 C.ar 1 272 0.0823
|
| 14 |
+
2 C2 20.4640 -4.2460 16.0270 C.ar 1 272 0.0039
|
| 15 |
+
3 C3 19.5010 -4.1030 14.9980 C.ar 1 272 0.1480
|
| 16 |
+
4 C4 18.0940 -3.9840 15.2330 C.ar 1 272 0.0193
|
| 17 |
+
5 C5 17.6060 -4.0080 16.6170 C.ar 1 272 -0.0662
|
| 18 |
+
6 C6 18.5750 -4.1540 17.6880 C.ar 1 272 -0.0394
|
| 19 |
+
7 O10 19.7190 -4.0450 13.6830 O.3 1 272 -0.1770
|
| 20 |
+
8 N11 18.5560 -3.8930 13.1000 N.2 1 272 -0.1478
|
| 21 |
+
9 C12 17.4520 -3.8540 13.9310 C.2 1 272 0.0616
|
| 22 |
+
10 C13 16.0100 -3.6420 13.4810 C.ar 1 272 0.0118
|
| 23 |
+
11 C14 15.7170 -3.3960 12.0780 C.ar 1 272 0.0906
|
| 24 |
+
12 C15 14.3850 -3.1850 11.6060 C.ar 1 272 -0.0035
|
| 25 |
+
13 C16 13.3140 -3.2140 12.5310 C.ar 1 272 0.0806
|
| 26 |
+
14 C17 13.5740 -3.4580 13.9290 C.ar 1 272 -0.0426
|
| 27 |
+
15 C18 14.9240 -3.6720 14.4110 C.ar 1 272 -0.0691
|
| 28 |
+
16 O22 12.1580 -3.0310 12.1340 O.3 1 272 -0.3349
|
| 29 |
+
17 O23 16.5820 -3.3550 11.2110 O.3 1 272 -0.3331
|
| 30 |
+
18 O24 20.8390 -4.3920 18.2710 O.3 1 272 -0.3353
|
| 31 |
+
19 H1 21.5200 -4.3334 15.7983 H 1 272 0.0479
|
| 32 |
+
20 H2 16.5477 -3.9189 16.8341 H 1 272 0.0582
|
| 33 |
+
21 H3 18.2441 -4.1762 18.7200 H 1 272 0.0494
|
| 34 |
+
22 H4 14.1972 -3.0051 10.5537 H 1 272 0.0465
|
| 35 |
+
23 H5 12.7471 -3.4816 14.6295 H 1 272 0.0460
|
| 36 |
+
24 H6 15.1083 -3.8526 15.4638 H 1 272 0.0566
|
| 37 |
+
25 H7 12.1660 -2.8863 11.1951 H 1 272 0.2486
|
| 38 |
+
26 H8 17.4327 -3.5041 11.6067 H 1 272 0.2495
|
| 39 |
+
27 H9 20.7999 -3.6355 18.8442 H 1 272 0.2480
|
| 40 |
+
@<TRIPOS>BOND
|
| 41 |
+
1 1 2 ar
|
| 42 |
+
2 1 6 ar
|
| 43 |
+
3 1 18 1
|
| 44 |
+
4 2 3 ar
|
| 45 |
+
5 3 4 ar
|
| 46 |
+
6 3 7 1
|
| 47 |
+
7 4 5 ar
|
| 48 |
+
8 4 9 1
|
| 49 |
+
9 5 6 ar
|
| 50 |
+
10 7 8 1
|
| 51 |
+
11 8 9 2
|
| 52 |
+
12 9 10 1
|
| 53 |
+
13 10 11 ar
|
| 54 |
+
14 10 15 ar
|
| 55 |
+
15 11 12 ar
|
| 56 |
+
16 11 17 1
|
| 57 |
+
17 12 13 ar
|
| 58 |
+
18 13 14 ar
|
| 59 |
+
19 13 16 1
|
| 60 |
+
20 14 15 ar
|
| 61 |
+
21 2 19 1
|
| 62 |
+
22 5 20 1
|
| 63 |
+
23 6 21 1
|
| 64 |
+
24 12 22 1
|
| 65 |
+
25 14 23 1
|
| 66 |
+
26 15 24 1
|
| 67 |
+
27 16 25 1
|
| 68 |
+
28 17 26 1
|
| 69 |
+
29 18 27 1
|
| 70 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 71 |
+
1 272 1
|
| 72 |
+
|
1u3q/1u3q_ligand.sdf
ADDED
|
@@ -0,0 +1,62 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
1u3q_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
27 29 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
19.9970 -4.2710 17.3730 C 0 0 0 0 0
|
| 6 |
+
20.4640 -4.2460 16.0270 C 0 0 0 0 0
|
| 7 |
+
19.5010 -4.1030 14.9980 C 0 0 0 0 0
|
| 8 |
+
18.0940 -3.9840 15.2330 C 0 0 0 0 0
|
| 9 |
+
17.6060 -4.0080 16.6170 C 0 0 0 0 0
|
| 10 |
+
18.5750 -4.1540 17.6880 C 0 0 0 0 0
|
| 11 |
+
19.7190 -4.0450 13.6830 O 0 0 0 0 0
|
| 12 |
+
18.5560 -3.8930 13.1000 N 0 0 0 0 0
|
| 13 |
+
17.4520 -3.8540 13.9310 C 0 0 0 0 0
|
| 14 |
+
16.0100 -3.6420 13.4810 C 0 0 0 0 0
|
| 15 |
+
15.7170 -3.3960 12.0780 C 0 0 0 0 0
|
| 16 |
+
14.3850 -3.1850 11.6060 C 0 0 0 0 0
|
| 17 |
+
13.3140 -3.2140 12.5310 C 0 0 0 0 0
|
| 18 |
+
13.5740 -3.4580 13.9290 C 0 0 0 0 0
|
| 19 |
+
14.9240 -3.6720 14.4110 C 0 0 0 0 0
|
| 20 |
+
12.1580 -3.0310 12.1340 O 0 0 0 0 0
|
| 21 |
+
16.5820 -3.3550 11.2110 O 0 0 0 0 0
|
| 22 |
+
20.8390 -4.3920 18.2710 O 0 0 0 0 0
|
| 23 |
+
21.5258 -4.3339 15.7970 H 0 0 0 0 0
|
| 24 |
+
16.5419 -3.9184 16.8353 H 0 0 0 0 0
|
| 25 |
+
18.2423 -4.1763 18.7257 H 0 0 0 0 0
|
| 26 |
+
14.1961 -3.0041 10.5478 H 0 0 0 0 0
|
| 27 |
+
12.7425 -3.4818 14.6334 H 0 0 0 0 0
|
| 28 |
+
15.1093 -3.8536 15.4697 H 0 0 0 0 0
|
| 29 |
+
11.5536 -3.0815 12.8781 H 0 0 0 0 0
|
| 30 |
+
16.1727 -3.1812 10.3602 H 0 0 0 0 0
|
| 31 |
+
20.3978 -4.3947 19.1236 H 0 0 0 0 0
|
| 32 |
+
1 2 4 0 0 0
|
| 33 |
+
1 6 4 0 0 0
|
| 34 |
+
1 18 1 0 0 0
|
| 35 |
+
2 3 4 0 0 0
|
| 36 |
+
3 4 4 0 0 0
|
| 37 |
+
3 7 4 0 0 0
|
| 38 |
+
4 5 4 0 0 0
|
| 39 |
+
4 9 4 0 0 0
|
| 40 |
+
5 6 4 0 0 0
|
| 41 |
+
7 8 4 0 0 0
|
| 42 |
+
8 9 4 0 0 0
|
| 43 |
+
9 10 1 0 0 0
|
| 44 |
+
10 11 4 0 0 0
|
| 45 |
+
10 15 4 0 0 0
|
| 46 |
+
11 12 4 0 0 0
|
| 47 |
+
11 17 1 0 0 0
|
| 48 |
+
12 13 4 0 0 0
|
| 49 |
+
13 14 4 0 0 0
|
| 50 |
+
13 16 1 0 0 0
|
| 51 |
+
14 15 4 0 0 0
|
| 52 |
+
2 19 1 0 0 0
|
| 53 |
+
5 20 1 0 0 0
|
| 54 |
+
6 21 1 0 0 0
|
| 55 |
+
12 22 1 0 0 0
|
| 56 |
+
14 23 1 0 0 0
|
| 57 |
+
15 24 1 0 0 0
|
| 58 |
+
16 25 1 0 0 0
|
| 59 |
+
17 26 1 0 0 0
|
| 60 |
+
18 27 1 0 0 0
|
| 61 |
+
M END
|
| 62 |
+
$$$$
|
1u3q/1u3q_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1u3q/1u3q_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1ucn/1ucn_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1ucn/1ucn_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1wva/1wva_ligand.mol2
ADDED
|
@@ -0,0 +1,67 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:52 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1wva_ligand
|
| 7 |
+
26 25 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 OXT 23.4010 13.7150 -6.3660 O.co2 1 S2C -0.5642
|
| 14 |
+
2 N 22.5730 11.5070 -3.5050 N.4 1 S2C 0.2333
|
| 15 |
+
3 CA 22.4030 12.0810 -4.8680 C.3 1 S2C 0.0375
|
| 16 |
+
4 C 23.4980 13.1820 -5.1440 C.2 1 S2C 0.0852
|
| 17 |
+
5 O 24.3580 13.5380 -4.3760 O.co2 1 S2C -0.5642
|
| 18 |
+
6 CB 20.9530 12.5710 -4.8350 C.3 1 S2C 0.0487
|
| 19 |
+
7 SG 20.4570 13.3760 -6.3520 S.3 1 S2C -0.1518
|
| 20 |
+
8 CD 18.7770 13.7350 -5.8610 C.3 1 S2C 0.0139
|
| 21 |
+
9 CE 18.6130 15.2220 -5.5710 C.3 1 S2C 0.0857
|
| 22 |
+
10 B 17.1830 15.6360 -5.1390 B 1 S2C 1.0137
|
| 23 |
+
11 O1 16.7690 15.0130 -3.9140 O.3 1 S2C -0.3003
|
| 24 |
+
12 O2 17.1090 17.0480 -4.9300 O.3 1 S2C -0.3003
|
| 25 |
+
13 O3 16.1950 15.3090 -6.1570 O.3 1 S2C -0.3003
|
| 26 |
+
14 H1 21.8664 10.8061 -3.3451 H 1 S2C 0.2010
|
| 27 |
+
15 H2 22.4815 12.2392 -2.8182 H 1 S2C 0.2010
|
| 28 |
+
16 H3 23.4861 11.0870 -3.4288 H 1 S2C 0.2010
|
| 29 |
+
17 H4 22.5088 11.2989 -5.6342 H 1 S2C 0.1033
|
| 30 |
+
18 H5 20.8426 13.2856 -4.0060 H 1 S2C 0.0451
|
| 31 |
+
19 H6 20.2941 11.7068 -4.6645 H 1 S2C 0.0451
|
| 32 |
+
20 H7 18.5338 13.1604 -4.9551 H 1 S2C 0.0392
|
| 33 |
+
21 H8 18.0929 13.4468 -6.6728 H 1 S2C 0.0392
|
| 34 |
+
22 H9 18.8725 15.7810 -6.4822 H 1 S2C 0.0511
|
| 35 |
+
23 H10 19.3086 15.4939 -4.7634 H 1 S2C 0.0511
|
| 36 |
+
24 H11 17.3497 15.2813 -3.2116 H 1 S2C 0.2287
|
| 37 |
+
25 H12 17.6856 17.2919 -4.2155 H 1 S2C 0.2287
|
| 38 |
+
26 H13 16.4458 15.7104 -6.9806 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 12 1
|
| 51 |
+
12 2 14 1
|
| 52 |
+
13 2 15 1
|
| 53 |
+
14 2 16 1
|
| 54 |
+
15 3 17 1
|
| 55 |
+
16 6 18 1
|
| 56 |
+
17 6 19 1
|
| 57 |
+
18 8 20 1
|
| 58 |
+
19 8 21 1
|
| 59 |
+
20 9 22 1
|
| 60 |
+
21 9 23 1
|
| 61 |
+
22 11 24 1
|
| 62 |
+
23 12 25 1
|
| 63 |
+
24 10 13 1
|
| 64 |
+
25 13 26 1
|
| 65 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 66 |
+
1 S2C 1
|
| 67 |
+
|
1wva/1wva_ligand.sdf
ADDED
|
@@ -0,0 +1,59 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
1wva_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
27 26 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
23.4010 13.7150 -6.3660 O 0 0 0 0 0
|
| 6 |
+
22.5730 11.5070 -3.5050 N 0 3 0 0 0
|
| 7 |
+
22.4030 12.0810 -4.8680 C 0 0 0 0 0
|
| 8 |
+
23.4980 13.1820 -5.1440 C 0 0 0 0 0
|
| 9 |
+
24.3580 13.5380 -4.3760 O 0 0 0 0 0
|
| 10 |
+
20.9530 12.5710 -4.8350 C 0 0 0 0 0
|
| 11 |
+
20.4570 13.3760 -6.3520 S 0 0 0 0 0
|
| 12 |
+
18.7770 13.7350 -5.8610 C 0 0 0 0 0
|
| 13 |
+
18.6130 15.2220 -5.5710 C 0 0 0 0 0
|
| 14 |
+
17.1830 15.6360 -5.1390 B 0 0 0 0 0
|
| 15 |
+
16.7690 15.0130 -3.9140 O 0 0 0 0 0
|
| 16 |
+
17.1090 17.0480 -4.9300 O 0 0 0 0 0
|
| 17 |
+
16.1950 15.3090 -6.1570 O 0 0 0 0 0
|
| 18 |
+
22.6641 13.3129 -6.8317 H 0 0 0 0 0
|
| 19 |
+
23.5203 11.1417 -3.4070 H 0 0 0 0 0
|
| 20 |
+
22.4143 12.2351 -2.8085 H 0 0 0 0 0
|
| 21 |
+
21.9005 10.7523 -3.3689 H 0 0 0 0 0
|
| 22 |
+
22.5541 11.3916 -5.6986 H 0 0 0 0 0
|
| 23 |
+
20.8654 13.2982 -4.0278 H 0 0 0 0 0
|
| 24 |
+
20.3107 11.7018 -4.6937 H 0 0 0 0 0
|
| 25 |
+
18.5429 13.1699 -4.9588 H 0 0 0 0 0
|
| 26 |
+
18.1035 13.4554 -6.6711 H 0 0 0 0 0
|
| 27 |
+
18.8347 15.7547 -6.4958 H 0 0 0 0 0
|
| 28 |
+
19.2795 15.4618 -4.7426 H 0 0 0 0 0
|
| 29 |
+
15.8807 15.3024 -3.6934 H 0 0 0 0 0
|
| 30 |
+
16.2176 17.2846 -4.6636 H 0 0 0 0 0
|
| 31 |
+
15.3247 15.5791 -5.8551 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 12 1 0 0 0
|
| 43 |
+
10 13 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 |
+
$$$$
|
1wva/1wva_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1wva/1wva_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1ydk/1ydk_ligand.mol2
ADDED
|
@@ -0,0 +1,123 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:53 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1ydk_ligand
|
| 7 |
+
54 53 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 N1 25.8140 24.1410 13.1200 N.4 1 GTX 0.2328
|
| 14 |
+
2 CA1 26.6160 25.2300 12.5920 C.3 1 GTX 0.0304
|
| 15 |
+
3 C1 27.1920 24.8350 11.2590 C.2 1 GTX 0.0846
|
| 16 |
+
4 O11 27.5250 25.7060 10.4230 O.co2 1 GTX -0.5643
|
| 17 |
+
5 O12 27.3500 23.6320 10.9700 O.co2 1 GTX -0.5643
|
| 18 |
+
6 CB1 27.7430 25.5880 13.5610 C.3 1 GTX 0.0193
|
| 19 |
+
7 CG1 28.3650 26.9360 13.1990 C.3 1 GTX 0.0441
|
| 20 |
+
8 CD1 29.4220 27.3370 14.2080 C.2 1 GTX 0.1785
|
| 21 |
+
9 OE1 29.4730 26.7140 15.4620 O.2 1 GTX -0.3969
|
| 22 |
+
10 N2 30.2640 28.3060 13.8560 N.am 1 GTX -0.2648
|
| 23 |
+
11 CA2 31.2080 28.8780 14.8040 C.3 1 GTX 0.1397
|
| 24 |
+
12 C2 30.8970 30.3270 15.0190 C.2 1 GTX 0.2040
|
| 25 |
+
13 O2 30.6400 31.1440 13.9020 O.2 1 GTX -0.3944
|
| 26 |
+
14 CB2 32.6350 28.8050 14.2580 C.3 1 GTX 0.0341
|
| 27 |
+
15 SG2 33.1360 27.1560 13.7270 S.3 1 GTX -0.1560
|
| 28 |
+
16 C1S 33.8320 26.7590 15.3520 C.3 1 GTX -0.0061
|
| 29 |
+
17 C2S 35.1720 26.0400 15.2400 C.3 1 GTX -0.0440
|
| 30 |
+
18 C3S 35.0020 24.5240 15.2500 C.3 1 GTX -0.0523
|
| 31 |
+
19 C4S 36.0700 23.8270 16.0930 C.3 1 GTX -0.0533
|
| 32 |
+
20 C5S 37.4510 23.8420 15.4450 C.3 1 GTX -0.0559
|
| 33 |
+
21 C6S 38.5440 23.7660 16.5110 C.3 1 GTX -0.0653
|
| 34 |
+
22 N3 30.9010 30.7590 16.2810 N.am 1 GTX -0.2722
|
| 35 |
+
23 CA3 30.4070 32.0700 16.6610 C.3 1 GTX 0.0833
|
| 36 |
+
24 C3 29.1180 32.0270 17.4520 C.2 1 GTX 0.0570
|
| 37 |
+
25 O31 28.6510 33.0890 17.9240 O.co2 1 GTX -0.5669
|
| 38 |
+
26 O32 28.4980 30.9540 17.6520 O.co2 1 GTX -0.5669
|
| 39 |
+
27 H1 25.4298 24.4088 14.0126 H 1 GTX 0.2010
|
| 40 |
+
28 H2 26.3918 23.3231 13.2347 H 1 GTX 0.2010
|
| 41 |
+
29 H3 25.0635 23.9351 12.4794 H 1 GTX 0.2010
|
| 42 |
+
30 H4 25.9723 26.1116 12.4563 H 1 GTX 0.1026
|
| 43 |
+
31 H5 28.5187 24.8094 13.5149 H 1 GTX 0.0363
|
| 44 |
+
32 H6 27.3370 25.6412 14.5819 H 1 GTX 0.0363
|
| 45 |
+
33 H7 27.5763 27.7025 13.1810 H 1 GTX 0.0505
|
| 46 |
+
34 H8 28.8278 26.8626 12.2038 H 1 GTX 0.0505
|
| 47 |
+
35 H9 30.2474 28.6493 12.9169 H 1 GTX 0.1883
|
| 48 |
+
36 H10 31.1432 28.3322 15.7568 H 1 GTX 0.0808
|
| 49 |
+
37 H11 33.3246 29.1381 15.0476 H 1 GTX 0.0424
|
| 50 |
+
38 H12 32.7101 29.4834 13.3954 H 1 GTX 0.0424
|
| 51 |
+
39 H13 33.1257 26.1114 15.8921 H 1 GTX 0.0376
|
| 52 |
+
40 H14 33.9764 27.6933 15.9143 H 1 GTX 0.0376
|
| 53 |
+
41 H15 35.8059 26.3331 16.0899 H 1 GTX 0.0273
|
| 54 |
+
42 H16 35.6588 26.3378 14.2996 H 1 GTX 0.0273
|
| 55 |
+
43 H17 35.0694 24.1534 14.2165 H 1 GTX 0.0266
|
| 56 |
+
44 H18 34.0116 24.2816 15.6626 H 1 GTX 0.0266
|
| 57 |
+
45 H19 35.7669 22.7807 16.2460 H 1 GTX 0.0265
|
| 58 |
+
46 H20 36.1348 24.3360 17.0660 H 1 GTX 0.0265
|
| 59 |
+
47 H21 37.5707 24.7718 14.8696 H 1 GTX 0.0263
|
| 60 |
+
48 H22 37.5434 22.9785 14.7698 H 1 GTX 0.0263
|
| 61 |
+
49 H23 39.5310 23.7780 16.0256 H 1 GTX 0.0230
|
| 62 |
+
50 H24 38.4301 22.8360 17.0873 H 1 GTX 0.0230
|
| 63 |
+
51 H25 38.4575 24.6293 17.1871 H 1 GTX 0.0230
|
| 64 |
+
52 H26 31.2586 30.1556 16.9938 H 1 GTX 0.1873
|
| 65 |
+
53 H27 30.2336 32.6548 15.7456 H 1 GTX 0.0689
|
| 66 |
+
54 H28 31.1741 32.5664 17.2735 H 1 GTX 0.0689
|
| 67 |
+
@<TRIPOS>BOND
|
| 68 |
+
1 1 2 1
|
| 69 |
+
2 2 3 1
|
| 70 |
+
3 2 6 1
|
| 71 |
+
4 3 4 ar
|
| 72 |
+
5 3 5 ar
|
| 73 |
+
6 6 7 1
|
| 74 |
+
7 7 8 1
|
| 75 |
+
8 8 9 2
|
| 76 |
+
9 8 10 am
|
| 77 |
+
10 10 11 1
|
| 78 |
+
11 11 12 1
|
| 79 |
+
12 11 14 1
|
| 80 |
+
13 12 13 2
|
| 81 |
+
14 12 22 am
|
| 82 |
+
15 14 15 1
|
| 83 |
+
16 15 16 1
|
| 84 |
+
17 16 17 1
|
| 85 |
+
18 17 18 1
|
| 86 |
+
19 18 19 1
|
| 87 |
+
20 19 20 1
|
| 88 |
+
21 20 21 1
|
| 89 |
+
22 22 23 1
|
| 90 |
+
23 23 24 1
|
| 91 |
+
24 24 25 ar
|
| 92 |
+
25 24 26 ar
|
| 93 |
+
26 1 27 1
|
| 94 |
+
27 1 28 1
|
| 95 |
+
28 1 29 1
|
| 96 |
+
29 2 30 1
|
| 97 |
+
30 6 31 1
|
| 98 |
+
31 6 32 1
|
| 99 |
+
32 7 33 1
|
| 100 |
+
33 7 34 1
|
| 101 |
+
34 10 35 1
|
| 102 |
+
35 11 36 1
|
| 103 |
+
36 14 37 1
|
| 104 |
+
37 14 38 1
|
| 105 |
+
38 16 39 1
|
| 106 |
+
39 16 40 1
|
| 107 |
+
40 17 41 1
|
| 108 |
+
41 17 42 1
|
| 109 |
+
42 18 43 1
|
| 110 |
+
43 18 44 1
|
| 111 |
+
44 19 45 1
|
| 112 |
+
45 19 46 1
|
| 113 |
+
46 20 47 1
|
| 114 |
+
47 20 48 1
|
| 115 |
+
48 21 49 1
|
| 116 |
+
49 21 50 1
|
| 117 |
+
50 21 51 1
|
| 118 |
+
51 22 52 1
|
| 119 |
+
52 23 53 1
|
| 120 |
+
53 23 54 1
|
| 121 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 122 |
+
1 GTX 1
|
| 123 |
+
|
1ydk/1ydk_ligand.sdf
ADDED
|
@@ -0,0 +1,117 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
1ydk_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
56 55 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
25.8140 24.1410 13.1200 N 0 3 0 0 0
|
| 6 |
+
26.6160 25.2300 12.5920 C 0 0 0 0 0
|
| 7 |
+
27.1920 24.8350 11.2590 C 0 0 0 0 0
|
| 8 |
+
27.5250 25.7060 10.4230 O 0 0 0 0 0
|
| 9 |
+
27.3500 23.6320 10.9700 O 0 0 0 0 0
|
| 10 |
+
27.7430 25.5880 13.5610 C 0 0 0 0 0
|
| 11 |
+
28.3650 26.9360 13.1990 C 0 0 0 0 0
|
| 12 |
+
29.4220 27.3370 14.2080 C 0 0 0 0 0
|
| 13 |
+
29.4730 26.7140 15.4620 O 0 0 0 0 0
|
| 14 |
+
30.2640 28.3060 13.8560 N 0 0 0 0 0
|
| 15 |
+
31.2080 28.8780 14.8040 C 0 0 0 0 0
|
| 16 |
+
30.8970 30.3270 15.0190 C 0 0 0 0 0
|
| 17 |
+
30.6400 31.1440 13.9020 O 0 0 0 0 0
|
| 18 |
+
32.6350 28.8050 14.2580 C 0 0 0 0 0
|
| 19 |
+
33.1360 27.1560 13.7270 S 0 0 0 0 0
|
| 20 |
+
33.8320 26.7590 15.3520 C 0 0 0 0 0
|
| 21 |
+
35.1720 26.0400 15.2400 C 0 0 0 0 0
|
| 22 |
+
35.0020 24.5240 15.2500 C 0 0 0 0 0
|
| 23 |
+
36.0700 23.8270 16.0930 C 0 0 0 0 0
|
| 24 |
+
37.4510 23.8420 15.4450 C 0 0 0 0 0
|
| 25 |
+
38.5440 23.7660 16.5110 C 0 0 0 0 0
|
| 26 |
+
30.9010 30.7590 16.2810 N 0 0 0 0 0
|
| 27 |
+
30.4070 32.0700 16.6610 C 0 0 0 0 0
|
| 28 |
+
29.1180 32.0270 17.4520 C 0 0 0 0 0
|
| 29 |
+
28.6510 33.0890 17.9240 O 0 0 0 0 0
|
| 30 |
+
28.4980 30.9540 17.6520 O 0 0 0 0 0
|
| 31 |
+
25.0691 23.9178 12.4599 H 0 0 0 0 0
|
| 32 |
+
26.4048 23.3210 13.2578 H 0 0 0 0 0
|
| 33 |
+
25.4066 24.4218 14.0120 H 0 0 0 0 0
|
| 34 |
+
25.9781 26.1049 12.4664 H 0 0 0 0 0
|
| 35 |
+
27.3462 26.5780 10.7826 H 0 0 0 0 0
|
| 36 |
+
28.5134 24.8192 13.5023 H 0 0 0 0 0
|
| 37 |
+
27.3324 25.6505 14.5688 H 0 0 0 0 0
|
| 38 |
+
27.5805 27.6928 13.1959 H 0 0 0 0 0
|
| 39 |
+
28.8328 26.8523 12.2181 H 0 0 0 0 0
|
| 40 |
+
30.2470 28.6561 12.8981 H 0 0 0 0 0
|
| 41 |
+
31.1260 28.3126 15.7323 H 0 0 0 0 0
|
| 42 |
+
33.3049 29.1015 15.0651 H 0 0 0 0 0
|
| 43 |
+
32.6792 29.4532 13.3828 H 0 0 0 0 0
|
| 44 |
+
33.1344 26.1006 15.8697 H 0 0 0 0 0
|
| 45 |
+
33.9904 27.6925 15.8920 H 0 0 0 0 0
|
| 46 |
+
35.7856 26.3223 16.0956 H 0 0 0 0 0
|
| 47 |
+
35.6378 26.3270 14.2972 H 0 0 0 0 0
|
| 48 |
+
35.0935 24.1663 14.2244 H 0 0 0 0 0
|
| 49 |
+
34.0276 24.2955 15.6817 H 0 0 0 0 0
|
| 50 |
+
35.7711 22.7853 16.2097 H 0 0 0 0 0
|
| 51 |
+
36.1437 24.3610 17.0404 H 0 0 0 0 0
|
| 52 |
+
37.5683 24.7687 14.8832 H 0 0 0 0 0
|
| 53 |
+
37.5410 22.9802 14.7837 H 0 0 0 0 0
|
| 54 |
+
38.4571 24.6219 17.1803 H 0 0 0 0 0
|
| 55 |
+
38.4300 22.8441 17.0813 H 0 0 0 0 0
|
| 56 |
+
39.5215 23.7779 16.0288 H 0 0 0 0 0
|
| 57 |
+
31.2657 30.1436 17.0080 H 0 0 0 0 0
|
| 58 |
+
30.2082 32.6226 15.7428 H 0 0 0 0 0
|
| 59 |
+
31.1635 32.5328 17.2947 H 0 0 0 0 0
|
| 60 |
+
28.9706 30.2301 17.2346 H 0 0 0 0 0
|
| 61 |
+
1 2 1 0 0 0
|
| 62 |
+
2 3 1 0 0 0
|
| 63 |
+
2 6 1 0 0 0
|
| 64 |
+
3 4 1 0 0 0
|
| 65 |
+
3 5 2 0 0 0
|
| 66 |
+
6 7 1 0 0 0
|
| 67 |
+
7 8 1 0 0 0
|
| 68 |
+
8 9 2 0 0 0
|
| 69 |
+
8 10 1 0 0 0
|
| 70 |
+
10 11 1 0 0 0
|
| 71 |
+
11 12 1 0 0 0
|
| 72 |
+
11 14 1 0 0 0
|
| 73 |
+
12 13 2 0 0 0
|
| 74 |
+
12 22 1 0 0 0
|
| 75 |
+
14 15 1 0 0 0
|
| 76 |
+
15 16 1 0 0 0
|
| 77 |
+
16 17 1 0 0 0
|
| 78 |
+
17 18 1 0 0 0
|
| 79 |
+
18 19 1 0 0 0
|
| 80 |
+
19 20 1 0 0 0
|
| 81 |
+
20 21 1 0 0 0
|
| 82 |
+
22 23 1 0 0 0
|
| 83 |
+
23 24 1 0 0 0
|
| 84 |
+
24 25 2 0 0 0
|
| 85 |
+
24 26 1 0 0 0
|
| 86 |
+
1 27 1 0 0 0
|
| 87 |
+
1 28 1 0 0 0
|
| 88 |
+
1 29 1 0 0 0
|
| 89 |
+
2 30 1 0 0 0
|
| 90 |
+
4 31 1 0 0 0
|
| 91 |
+
6 32 1 0 0 0
|
| 92 |
+
6 33 1 0 0 0
|
| 93 |
+
7 34 1 0 0 0
|
| 94 |
+
7 35 1 0 0 0
|
| 95 |
+
10 36 1 0 0 0
|
| 96 |
+
11 37 1 0 0 0
|
| 97 |
+
14 38 1 0 0 0
|
| 98 |
+
14 39 1 0 0 0
|
| 99 |
+
16 40 1 0 0 0
|
| 100 |
+
16 41 1 0 0 0
|
| 101 |
+
17 42 1 0 0 0
|
| 102 |
+
17 43 1 0 0 0
|
| 103 |
+
18 44 1 0 0 0
|
| 104 |
+
18 45 1 0 0 0
|
| 105 |
+
19 46 1 0 0 0
|
| 106 |
+
19 47 1 0 0 0
|
| 107 |
+
20 48 1 0 0 0
|
| 108 |
+
20 49 1 0 0 0
|
| 109 |
+
21 50 1 0 0 0
|
| 110 |
+
21 51 1 0 0 0
|
| 111 |
+
21 52 1 0 0 0
|
| 112 |
+
22 53 1 0 0 0
|
| 113 |
+
23 54 1 0 0 0
|
| 114 |
+
23 55 1 0 0 0
|
| 115 |
+
26 56 1 0 0 0
|
| 116 |
+
M END
|
| 117 |
+
$$$$
|
1ydk/1ydk_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1ydk/1ydk_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1yrs/1yrs_ligand.mol2
ADDED
|
@@ -0,0 +1,92 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Tue Oct 16 15:17:23 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1yrs_ligand
|
| 7 |
+
37 39 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 C1 21.5490 16.7560 105.7110 C.ar 1 L47 -0.0637
|
| 14 |
+
2 C2 20.4050 16.5310 106.5710 C.ar 1 L47 -0.0557
|
| 15 |
+
3 C3 20.4920 15.4440 107.5240 C.ar 1 L47 0.0036
|
| 16 |
+
4 C4 21.6920 14.6120 107.5660 C.ar 1 L47 0.0460
|
| 17 |
+
5 C5 22.8420 14.8360 106.7270 C.ar 1 L47 -0.0499
|
| 18 |
+
6 C6 22.7420 15.9230 105.7940 C.ar 1 L47 -0.0637
|
| 19 |
+
7 C11 19.3600 15.1910 108.4470 C.2 1 L47 0.0513
|
| 20 |
+
8 N12 18.3190 16.0040 108.7290 N.2 1 L47 -0.1927
|
| 21 |
+
9 N13 17.5130 15.5490 109.6220 N.am 1 L47 -0.1485
|
| 22 |
+
10 C14 17.9310 14.2660 110.2210 C.3 1 L47 0.1213
|
| 23 |
+
11 C15 18.9150 13.9500 109.1780 C.3 1 L47 0.0313
|
| 24 |
+
12 C18 17.9530 13.8100 111.6170 C.ar 1 L47 -0.0174
|
| 25 |
+
13 C20 16.3990 16.2400 109.9330 C.2 1 L47 0.2185
|
| 26 |
+
14 C21 15.1760 15.3920 110.2650 C.3 1 L47 0.0336
|
| 27 |
+
15 O25 16.3340 17.4660 109.8500 O.2 1 L47 -0.3829
|
| 28 |
+
16 C26 19.0260 14.3150 112.4450 C.ar 1 L47 -0.0685
|
| 29 |
+
17 C27 19.1140 13.9940 113.8490 C.ar 1 L47 -0.0771
|
| 30 |
+
18 C28 18.0920 13.1280 114.3860 C.ar 1 L47 -0.0403
|
| 31 |
+
19 C29 17.0420 12.5900 113.5480 C.ar 1 L47 0.0810
|
| 32 |
+
20 C30 16.9390 12.9200 112.1470 C.ar 1 L47 -0.0296
|
| 33 |
+
21 CL35 21.6320 13.2450 108.5950 Cl 1 L47 -0.0714
|
| 34 |
+
22 O36 16.1370 11.7210 114.1150 O.3 1 L47 -0.3349
|
| 35 |
+
23 H1 21.5168 17.5634 104.9884 H 1 L47 0.0612
|
| 36 |
+
24 H2 19.5189 17.1518 106.5038 H 1 L47 0.0604
|
| 37 |
+
25 H3 23.7310 14.2197 106.7962 H 1 L47 0.0616
|
| 38 |
+
26 H4 23.5764 16.1296 105.1336 H 1 L47 0.0597
|
| 39 |
+
27 H5 17.0876 13.6239 109.9271 H 1 L47 0.0829
|
| 40 |
+
28 H6 19.7911 13.4760 109.6445 H 1 L47 0.0471
|
| 41 |
+
29 H7 18.4614 13.2535 108.4575 H 1 L47 0.0471
|
| 42 |
+
30 H8 14.3272 16.0500 110.5027 H 1 L47 0.0472
|
| 43 |
+
31 H9 15.3978 14.7521 111.1318 H 1 L47 0.0472
|
| 44 |
+
32 H10 14.9207 14.7622 109.4000 H 1 L47 0.0472
|
| 45 |
+
33 H11 19.7829 14.9505 111.9997 H 1 L47 0.0465
|
| 46 |
+
34 H12 19.9107 14.3851 114.4714 H 1 L47 0.0572
|
| 47 |
+
35 H13 18.1113 12.8751 115.4399 H 1 L47 0.0485
|
| 48 |
+
36 H14 16.1455 12.5234 111.5240 H 1 L47 0.0479
|
| 49 |
+
37 H15 15.2601 12.0749 114.0241 H 1 L47 0.2479
|
| 50 |
+
@<TRIPOS>BOND
|
| 51 |
+
1 1 2 ar
|
| 52 |
+
2 1 6 ar
|
| 53 |
+
3 2 3 ar
|
| 54 |
+
4 3 4 ar
|
| 55 |
+
5 3 7 1
|
| 56 |
+
6 4 5 ar
|
| 57 |
+
7 4 21 1
|
| 58 |
+
8 5 6 ar
|
| 59 |
+
9 7 8 2
|
| 60 |
+
10 7 11 1
|
| 61 |
+
11 8 9 1
|
| 62 |
+
12 9 10 1
|
| 63 |
+
13 9 13 am
|
| 64 |
+
14 10 11 1
|
| 65 |
+
15 10 12 1
|
| 66 |
+
16 12 16 ar
|
| 67 |
+
17 12 20 ar
|
| 68 |
+
18 13 14 1
|
| 69 |
+
19 13 15 2
|
| 70 |
+
20 16 17 ar
|
| 71 |
+
21 17 18 ar
|
| 72 |
+
22 18 19 ar
|
| 73 |
+
23 19 20 ar
|
| 74 |
+
24 19 22 1
|
| 75 |
+
25 1 23 1
|
| 76 |
+
26 2 24 1
|
| 77 |
+
27 5 25 1
|
| 78 |
+
28 6 26 1
|
| 79 |
+
29 10 27 1
|
| 80 |
+
30 11 28 1
|
| 81 |
+
31 11 29 1
|
| 82 |
+
32 14 30 1
|
| 83 |
+
33 14 31 1
|
| 84 |
+
34 14 32 1
|
| 85 |
+
35 16 33 1
|
| 86 |
+
36 17 34 1
|
| 87 |
+
37 18 35 1
|
| 88 |
+
38 20 36 1
|
| 89 |
+
39 22 37 1
|
| 90 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 91 |
+
1 L47 1
|
| 92 |
+
|
1yrs/1yrs_ligand.sdf
ADDED
|
@@ -0,0 +1,82 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
1yrs_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
37 39 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
21.5490 16.7560 105.7110 C 0 0 0 0 0
|
| 6 |
+
20.4050 16.5310 106.5710 C 0 0 0 0 0
|
| 7 |
+
20.4920 15.4440 107.5240 C 0 0 0 0 0
|
| 8 |
+
21.6920 14.6120 107.5660 C 0 0 0 0 0
|
| 9 |
+
22.8420 14.8360 106.7270 C 0 0 0 0 0
|
| 10 |
+
22.7420 15.9230 105.7940 C 0 0 0 0 0
|
| 11 |
+
19.3600 15.1910 108.4470 C 0 0 0 0 0
|
| 12 |
+
18.3190 16.0040 108.7290 N 0 0 0 0 0
|
| 13 |
+
17.5130 15.5490 109.6220 N 0 0 0 0 0
|
| 14 |
+
17.9310 14.2660 110.2210 C 0 0 0 0 0
|
| 15 |
+
18.9150 13.9500 109.1780 C 0 0 0 0 0
|
| 16 |
+
17.9530 13.8100 111.6170 C 0 0 0 0 0
|
| 17 |
+
16.3990 16.2400 109.9330 C 0 0 0 0 0
|
| 18 |
+
15.1760 15.3920 110.2650 C 0 0 0 0 0
|
| 19 |
+
16.3340 17.4660 109.8500 O 0 0 0 0 0
|
| 20 |
+
19.0260 14.3150 112.4450 C 0 0 0 0 0
|
| 21 |
+
19.1140 13.9940 113.8490 C 0 0 0 0 0
|
| 22 |
+
18.0920 13.1280 114.3860 C 0 0 0 0 0
|
| 23 |
+
17.0420 12.5900 113.5480 C 0 0 0 0 0
|
| 24 |
+
16.9390 12.9200 112.1470 C 0 0 0 0 0
|
| 25 |
+
21.6320 13.2450 108.5950 Cl 0 0 0 0 0
|
| 26 |
+
16.1370 11.7210 114.1150 O 0 0 0 0 0
|
| 27 |
+
21.5167 17.5678 104.9844 H 0 0 0 0 0
|
| 28 |
+
19.5140 17.1552 106.5034 H 0 0 0 0 0
|
| 29 |
+
23.7360 14.2162 106.7966 H 0 0 0 0 0
|
| 30 |
+
23.5810 16.1307 105.1299 H 0 0 0 0 0
|
| 31 |
+
17.1401 13.5905 110.5468 H 0 0 0 0 0
|
| 32 |
+
19.7860 13.4956 109.6503 H 0 0 0 0 0
|
| 33 |
+
18.4528 13.2725 108.4600 H 0 0 0 0 0
|
| 34 |
+
14.7863 15.6847 111.2400 H 0 0 0 0 0
|
| 35 |
+
14.4105 15.5473 109.5047 H 0 0 0 0 0
|
| 36 |
+
15.4600 14.3399 110.2868 H 0 0 0 0 0
|
| 37 |
+
19.7871 14.9540 111.9972 H 0 0 0 0 0
|
| 38 |
+
19.9151 14.3873 114.4749 H 0 0 0 0 0
|
| 39 |
+
18.1114 12.8737 115.4457 H 0 0 0 0 0
|
| 40 |
+
16.1411 12.5212 111.5206 H 0 0 0 0 0
|
| 41 |
+
15.5013 11.4445 113.4509 H 0 0 0 0 0
|
| 42 |
+
1 2 4 0 0 0
|
| 43 |
+
1 6 4 0 0 0
|
| 44 |
+
2 3 4 0 0 0
|
| 45 |
+
3 4 4 0 0 0
|
| 46 |
+
3 7 1 0 0 0
|
| 47 |
+
4 5 4 0 0 0
|
| 48 |
+
4 21 1 0 0 0
|
| 49 |
+
5 6 4 0 0 0
|
| 50 |
+
7 8 2 0 0 0
|
| 51 |
+
7 11 1 0 0 0
|
| 52 |
+
8 9 1 0 0 0
|
| 53 |
+
9 10 1 0 0 0
|
| 54 |
+
9 13 1 0 0 0
|
| 55 |
+
10 11 1 0 0 0
|
| 56 |
+
10 12 1 0 0 0
|
| 57 |
+
12 16 4 0 0 0
|
| 58 |
+
12 20 4 0 0 0
|
| 59 |
+
13 14 1 0 0 0
|
| 60 |
+
13 15 2 0 0 0
|
| 61 |
+
16 17 4 0 0 0
|
| 62 |
+
17 18 4 0 0 0
|
| 63 |
+
18 19 4 0 0 0
|
| 64 |
+
19 20 4 0 0 0
|
| 65 |
+
19 22 1 0 0 0
|
| 66 |
+
1 23 1 0 0 0
|
| 67 |
+
2 24 1 0 0 0
|
| 68 |
+
5 25 1 0 0 0
|
| 69 |
+
6 26 1 0 0 0
|
| 70 |
+
10 27 1 0 0 0
|
| 71 |
+
11 28 1 0 0 0
|
| 72 |
+
11 29 1 0 0 0
|
| 73 |
+
14 30 1 0 0 0
|
| 74 |
+
14 31 1 0 0 0
|
| 75 |
+
14 32 1 0 0 0
|
| 76 |
+
16 33 1 0 0 0
|
| 77 |
+
17 34 1 0 0 0
|
| 78 |
+
18 35 1 0 0 0
|
| 79 |
+
20 36 1 0 0 0
|
| 80 |
+
22 37 1 0 0 0
|
| 81 |
+
M END
|
| 82 |
+
$$$$
|
1yrs/1yrs_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1yrs/1yrs_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
2avo/2avo_ligand.mol2
ADDED
|
@@ -0,0 +1,208 @@
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|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:53 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
2avo_ligand
|
| 7 |
+
94 98 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 N1 22.5250 34.9020 16.3580 N.4 1 MK1 0.2576
|
| 14 |
+
2 C1 21.1430 34.7970 15.6910 C.3 1 MK1 0.0316
|
| 15 |
+
3 C2 20.3570 33.6320 16.2770 C.3 1 MK1 0.1092
|
| 16 |
+
4 C3 19.0190 33.6030 15.5830 C.2 1 MK1 0.2304
|
| 17 |
+
5 O1 18.9240 33.2450 14.3990 O.2 1 MK1 -0.3906
|
| 18 |
+
6 N2 18.0010 34.0240 16.3140 N.am 1 MK1 -0.2769
|
| 19 |
+
7 C4 16.5970 34.0720 15.8760 C.3 1 MK1 0.0448
|
| 20 |
+
8 C5 15.8010 34.6960 17.0450 C.3 1 MK1 -0.0396
|
| 21 |
+
9 C6 16.1210 32.7130 15.5550 C.3 1 MK1 -0.0396
|
| 22 |
+
10 C7 16.4740 34.9770 14.6930 C.3 1 MK1 -0.0396
|
| 23 |
+
11 N3 21.1430 32.3680 16.0110 N.4 1 MK1 0.2635
|
| 24 |
+
12 C8 22.4640 32.4830 16.6060 C.3 1 MK1 0.0117
|
| 25 |
+
13 C9 23.2100 33.6840 16.0630 C.3 1 MK1 0.0112
|
| 26 |
+
14 C10 20.4760 31.2050 16.5680 C.3 1 MK1 -0.0026
|
| 27 |
+
15 C11 20.6520 29.9560 15.6700 C.3 1 MK1 0.0974
|
| 28 |
+
16 O2 20.6020 28.7860 16.4750 O.3 1 MK1 -0.3864
|
| 29 |
+
17 C12 19.5260 29.9070 14.6500 C.3 1 MK1 -0.0003
|
| 30 |
+
18 C13 19.5970 28.7020 13.6700 C.3 1 MK1 0.0608
|
| 31 |
+
19 C14 18.2770 28.6450 12.8690 C.3 1 MK1 0.0007
|
| 32 |
+
20 C15 18.2670 27.6110 11.7790 C.ar 1 MK1 -0.0405
|
| 33 |
+
21 C16 18.3770 26.2530 12.0960 C.ar 1 MK1 -0.0602
|
| 34 |
+
22 C17 18.4040 25.3120 11.0670 C.ar 1 MK1 -0.0686
|
| 35 |
+
23 C18 18.2990 25.6990 9.7610 C.ar 1 MK1 -0.0687
|
| 36 |
+
24 C19 18.1340 27.0410 9.4500 C.ar 1 MK1 -0.0686
|
| 37 |
+
25 C20 18.1150 27.9830 10.4700 C.ar 1 MK1 -0.0602
|
| 38 |
+
26 C21 20.7260 28.8310 12.6810 C.2 1 MK1 0.1831
|
| 39 |
+
27 O3 20.9940 29.9020 12.0950 O.2 1 MK1 -0.3964
|
| 40 |
+
28 N4 21.4030 27.7200 12.4420 N.am 1 MK1 -0.2707
|
| 41 |
+
29 C22 22.3540 27.6380 11.3570 C.3 1 MK1 0.1006
|
| 42 |
+
30 C23 22.2660 26.2860 10.6130 C.3 1 MK1 0.0951
|
| 43 |
+
31 O4 22.1710 25.2290 11.6020 O.3 1 MK1 -0.3857
|
| 44 |
+
32 C24 23.6440 26.1880 9.9430 C.3 1 MK1 0.0085
|
| 45 |
+
33 C25 24.6190 26.9040 10.8570 C.ar 1 MK1 -0.0361
|
| 46 |
+
34 C26 25.9810 26.8900 10.9960 C.ar 1 MK1 -0.0667
|
| 47 |
+
35 C27 26.5430 27.6770 11.9590 C.ar 1 MK1 -0.0755
|
| 48 |
+
36 C28 25.8200 28.5330 12.7630 C.ar 1 MK1 -0.0754
|
| 49 |
+
37 C29 24.4560 28.5560 12.6350 C.ar 1 MK1 -0.0646
|
| 50 |
+
38 C30 23.8140 27.7860 11.7220 C.ar 1 MK1 -0.0133
|
| 51 |
+
39 C31 23.2250 36.0350 15.7360 C.3 1 MK1 0.0087
|
| 52 |
+
40 C32 22.6540 37.3850 16.1160 C.ar 1 MK1 0.0294
|
| 53 |
+
41 C33 22.5910 37.7530 17.4880 C.ar 1 MK1 0.0176
|
| 54 |
+
42 N5 22.0950 39.0100 17.8650 N.ar 1 MK1 -0.3042
|
| 55 |
+
43 C34 21.6760 39.8080 16.8410 C.ar 1 MK1 0.0042
|
| 56 |
+
44 C35 21.6790 39.4910 15.5000 C.ar 1 MK1 -0.0403
|
| 57 |
+
45 C36 22.1360 38.2430 15.1600 C.ar 1 MK1 -0.0354
|
| 58 |
+
46 H1 22.4440 35.0364 17.3537 H 1 MK1 0.2056
|
| 59 |
+
47 H2 21.2734 34.6389 14.6103 H 1 MK1 0.0899
|
| 60 |
+
48 H3 20.5870 35.7309 15.8605 H 1 MK1 0.0899
|
| 61 |
+
49 H4 20.2157 33.7634 17.3599 H 1 MK1 0.1155
|
| 62 |
+
50 H5 18.2020 34.3360 17.2426 H 1 MK1 0.1859
|
| 63 |
+
51 H6 14.7370 34.7574 16.7726 H 1 MK1 0.0254
|
| 64 |
+
52 H7 16.1852 35.7056 17.2526 H 1 MK1 0.0254
|
| 65 |
+
53 H8 15.9142 34.0690 17.9417 H 1 MK1 0.0254
|
| 66 |
+
54 H9 15.0715 32.7596 15.2289 H 1 MK1 0.0254
|
| 67 |
+
55 H10 16.1993 32.0764 16.4486 H 1 MK1 0.0254
|
| 68 |
+
56 H11 16.7372 32.2897 14.7481 H 1 MK1 0.0254
|
| 69 |
+
57 H12 15.4243 35.0125 14.3661 H 1 MK1 0.0254
|
| 70 |
+
58 H13 17.1007 34.5961 13.8732 H 1 MK1 0.0254
|
| 71 |
+
59 H14 16.8064 35.9886 14.9690 H 1 MK1 0.0254
|
| 72 |
+
60 H15 21.2357 32.2462 15.0147 H 1 MK1 0.2061
|
| 73 |
+
61 H16 23.0388 31.5725 16.3809 H 1 MK1 0.0868
|
| 74 |
+
62 H17 22.3581 32.5898 17.6957 H 1 MK1 0.0868
|
| 75 |
+
63 H18 24.2114 33.7180 16.5168 H 1 MK1 0.0868
|
| 76 |
+
64 H19 23.3051 33.5824 14.9718 H 1 MK1 0.0868
|
| 77 |
+
65 H20 19.4025 31.4237 16.6672 H 1 MK1 0.0840
|
| 78 |
+
66 H21 20.9002 30.9925 17.5604 H 1 MK1 0.0840
|
| 79 |
+
67 H22 21.6204 30.0074 15.1508 H 1 MK1 0.0648
|
| 80 |
+
68 H23 19.7628 28.7434 16.9180 H 1 MK1 0.2100
|
| 81 |
+
69 H24 19.5577 30.8337 14.0582 H 1 MK1 0.0321
|
| 82 |
+
70 H25 18.5715 29.8518 15.1940 H 1 MK1 0.0321
|
| 83 |
+
71 H26 19.7268 27.7756 14.2486 H 1 MK1 0.0561
|
| 84 |
+
72 H27 18.1071 29.6309 12.4118 H 1 MK1 0.0453
|
| 85 |
+
73 H28 17.4581 28.4188 13.5677 H 1 MK1 0.0453
|
| 86 |
+
74 H29 18.4406 25.9354 13.1305 H 1 MK1 0.0557
|
| 87 |
+
75 H30 18.5097 24.2601 11.3065 H 1 MK1 0.0599
|
| 88 |
+
76 H31 18.3445 24.9594 8.9698 H 1 MK1 0.0559
|
| 89 |
+
77 H32 18.0207 27.3520 8.4178 H 1 MK1 0.0599
|
| 90 |
+
78 H33 17.9776 29.0302 10.2260 H 1 MK1 0.0557
|
| 91 |
+
79 H34 21.2537 26.9206 13.0240 H 1 MK1 0.1880
|
| 92 |
+
80 H35 22.0984 28.4461 10.6558 H 1 MK1 0.0732
|
| 93 |
+
81 H36 21.4354 26.2468 9.8930 H 1 MK1 0.0659
|
| 94 |
+
82 H37 22.1160 24.3889 11.1618 H 1 MK1 0.2103
|
| 95 |
+
83 H38 23.6221 26.6732 8.9560 H 1 MK1 0.0439
|
| 96 |
+
84 H39 23.9360 25.1339 9.8270 H 1 MK1 0.0439
|
| 97 |
+
85 H40 26.5980 26.2689 10.3567 H 1 MK1 0.0537
|
| 98 |
+
86 H41 27.6167 27.6265 12.0996 H 1 MK1 0.0541
|
| 99 |
+
87 H42 26.3199 29.1736 13.4805 H 1 MK1 0.0541
|
| 100 |
+
88 H43 23.8756 29.2060 13.2797 H 1 MK1 0.0538
|
| 101 |
+
89 H44 23.1606 35.9257 14.6434 H 1 MK1 0.0997
|
| 102 |
+
90 H45 24.2799 36.0043 16.0461 H 1 MK1 0.0997
|
| 103 |
+
91 H46 22.9285 37.0575 18.2479 H 1 MK1 0.0767
|
| 104 |
+
92 H47 21.3033 40.7900 17.1091 H 1 MK1 0.0767
|
| 105 |
+
93 H48 21.3366 40.1943 14.7495 H 1 MK1 0.0693
|
| 106 |
+
94 H49 22.0909 37.9228 14.1253 H 1 MK1 0.0680
|
| 107 |
+
@<TRIPOS>BOND
|
| 108 |
+
1 1 2 1
|
| 109 |
+
2 1 13 1
|
| 110 |
+
3 1 39 1
|
| 111 |
+
4 2 3 1
|
| 112 |
+
5 3 4 1
|
| 113 |
+
6 3 11 1
|
| 114 |
+
7 4 5 2
|
| 115 |
+
8 4 6 am
|
| 116 |
+
9 6 7 1
|
| 117 |
+
10 7 8 1
|
| 118 |
+
11 7 9 1
|
| 119 |
+
12 7 10 1
|
| 120 |
+
13 11 12 1
|
| 121 |
+
14 11 14 1
|
| 122 |
+
15 12 13 1
|
| 123 |
+
16 14 15 1
|
| 124 |
+
17 15 16 1
|
| 125 |
+
18 15 17 1
|
| 126 |
+
19 17 18 1
|
| 127 |
+
20 18 19 1
|
| 128 |
+
21 18 26 1
|
| 129 |
+
22 19 20 1
|
| 130 |
+
23 20 21 ar
|
| 131 |
+
24 20 25 ar
|
| 132 |
+
25 21 22 ar
|
| 133 |
+
26 22 23 ar
|
| 134 |
+
27 23 24 ar
|
| 135 |
+
28 24 25 ar
|
| 136 |
+
29 26 27 2
|
| 137 |
+
30 26 28 am
|
| 138 |
+
31 28 29 1
|
| 139 |
+
32 29 30 1
|
| 140 |
+
33 29 38 1
|
| 141 |
+
34 30 31 1
|
| 142 |
+
35 30 32 1
|
| 143 |
+
36 32 33 1
|
| 144 |
+
37 33 34 ar
|
| 145 |
+
38 33 38 ar
|
| 146 |
+
39 34 35 ar
|
| 147 |
+
40 35 36 ar
|
| 148 |
+
41 36 37 ar
|
| 149 |
+
42 37 38 ar
|
| 150 |
+
43 39 40 1
|
| 151 |
+
44 40 41 ar
|
| 152 |
+
45 40 45 ar
|
| 153 |
+
46 41 42 ar
|
| 154 |
+
47 42 43 ar
|
| 155 |
+
48 43 44 ar
|
| 156 |
+
49 44 45 ar
|
| 157 |
+
50 1 46 1
|
| 158 |
+
51 2 47 1
|
| 159 |
+
52 2 48 1
|
| 160 |
+
53 3 49 1
|
| 161 |
+
54 6 50 1
|
| 162 |
+
55 8 51 1
|
| 163 |
+
56 8 52 1
|
| 164 |
+
57 8 53 1
|
| 165 |
+
58 9 54 1
|
| 166 |
+
59 9 55 1
|
| 167 |
+
60 9 56 1
|
| 168 |
+
61 10 57 1
|
| 169 |
+
62 10 58 1
|
| 170 |
+
63 10 59 1
|
| 171 |
+
64 11 60 1
|
| 172 |
+
65 12 61 1
|
| 173 |
+
66 12 62 1
|
| 174 |
+
67 13 63 1
|
| 175 |
+
68 13 64 1
|
| 176 |
+
69 14 65 1
|
| 177 |
+
70 14 66 1
|
| 178 |
+
71 15 67 1
|
| 179 |
+
72 16 68 1
|
| 180 |
+
73 17 69 1
|
| 181 |
+
74 17 70 1
|
| 182 |
+
75 18 71 1
|
| 183 |
+
76 19 72 1
|
| 184 |
+
77 19 73 1
|
| 185 |
+
78 21 74 1
|
| 186 |
+
79 22 75 1
|
| 187 |
+
80 23 76 1
|
| 188 |
+
81 24 77 1
|
| 189 |
+
82 25 78 1
|
| 190 |
+
83 28 79 1
|
| 191 |
+
84 29 80 1
|
| 192 |
+
85 30 81 1
|
| 193 |
+
86 31 82 1
|
| 194 |
+
87 32 83 1
|
| 195 |
+
88 32 84 1
|
| 196 |
+
89 34 85 1
|
| 197 |
+
90 35 86 1
|
| 198 |
+
91 36 87 1
|
| 199 |
+
92 37 88 1
|
| 200 |
+
93 39 89 1
|
| 201 |
+
94 39 90 1
|
| 202 |
+
95 41 91 1
|
| 203 |
+
96 43 92 1
|
| 204 |
+
97 44 93 1
|
| 205 |
+
98 45 94 1
|
| 206 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 207 |
+
1 MK1 1
|
| 208 |
+
|
2avo/2avo_ligand.sdf
ADDED
|
@@ -0,0 +1,198 @@
|
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|
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|
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|
|
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|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
2avo_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
94 98 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
22.5250 34.9020 16.3580 N 0 3 0 0 0
|
| 6 |
+
21.1430 34.7970 15.6910 C 0 0 0 0 0
|
| 7 |
+
20.3570 33.6320 16.2770 C 0 0 0 0 0
|
| 8 |
+
19.0190 33.6030 15.5830 C 0 0 0 0 0
|
| 9 |
+
18.9240 33.2450 14.3990 O 0 0 0 0 0
|
| 10 |
+
18.0010 34.0240 16.3140 N 0 0 0 0 0
|
| 11 |
+
16.5970 34.0720 15.8760 C 0 0 0 0 0
|
| 12 |
+
15.8010 34.6960 17.0450 C 0 0 0 0 0
|
| 13 |
+
16.1210 32.7130 15.5550 C 0 0 0 0 0
|
| 14 |
+
16.4740 34.9770 14.6930 C 0 0 0 0 0
|
| 15 |
+
21.1430 32.3680 16.0110 N 0 3 0 0 0
|
| 16 |
+
22.4640 32.4830 16.6060 C 0 0 0 0 0
|
| 17 |
+
23.2100 33.6840 16.0630 C 0 0 0 0 0
|
| 18 |
+
20.4760 31.2050 16.5680 C 0 0 0 0 0
|
| 19 |
+
20.6520 29.9560 15.6700 C 0 0 0 0 0
|
| 20 |
+
20.6020 28.7860 16.4750 O 0 0 0 0 0
|
| 21 |
+
19.5260 29.9070 14.6500 C 0 0 0 0 0
|
| 22 |
+
19.5970 28.7020 13.6700 C 0 0 0 0 0
|
| 23 |
+
18.2770 28.6450 12.8690 C 0 0 0 0 0
|
| 24 |
+
18.2670 27.6110 11.7790 C 0 0 0 0 0
|
| 25 |
+
18.3770 26.2530 12.0960 C 0 0 0 0 0
|
| 26 |
+
18.4040 25.3120 11.0670 C 0 0 0 0 0
|
| 27 |
+
18.2990 25.6990 9.7610 C 0 0 0 0 0
|
| 28 |
+
18.1340 27.0410 9.4500 C 0 0 0 0 0
|
| 29 |
+
18.1150 27.9830 10.4700 C 0 0 0 0 0
|
| 30 |
+
20.7260 28.8310 12.6810 C 0 0 0 0 0
|
| 31 |
+
20.9940 29.9020 12.0950 O 0 0 0 0 0
|
| 32 |
+
21.4030 27.7200 12.4420 N 0 0 0 0 0
|
| 33 |
+
22.3540 27.6380 11.3570 C 0 0 0 0 0
|
| 34 |
+
22.2660 26.2860 10.6130 C 0 0 0 0 0
|
| 35 |
+
22.1710 25.2290 11.6020 O 0 0 0 0 0
|
| 36 |
+
23.6440 26.1880 9.9430 C 0 0 0 0 0
|
| 37 |
+
24.6190 26.9040 10.8570 C 0 0 0 0 0
|
| 38 |
+
25.9810 26.8900 10.9960 C 0 0 0 0 0
|
| 39 |
+
26.5430 27.6770 11.9590 C 0 0 0 0 0
|
| 40 |
+
25.8200 28.5330 12.7630 C 0 0 0 0 0
|
| 41 |
+
24.4560 28.5560 12.6350 C 0 0 0 0 0
|
| 42 |
+
23.8140 27.7860 11.7220 C 0 0 0 0 0
|
| 43 |
+
23.2250 36.0350 15.7360 C 0 0 0 0 0
|
| 44 |
+
22.6540 37.3850 16.1160 C 0 0 0 0 0
|
| 45 |
+
22.5910 37.7530 17.4880 C 0 0 0 0 0
|
| 46 |
+
22.0950 39.0100 17.8650 N 0 0 0 0 0
|
| 47 |
+
21.6760 39.8080 16.8410 C 0 0 0 0 0
|
| 48 |
+
21.6790 39.4910 15.5000 C 0 0 0 0 0
|
| 49 |
+
22.1360 38.2430 15.1600 C 0 0 0 0 0
|
| 50 |
+
22.4706 35.0445 17.3665 H 0 0 0 0 0
|
| 51 |
+
21.2767 34.6326 14.6218 H 0 0 0 0 0
|
| 52 |
+
20.5926 35.7210 15.8680 H 0 0 0 0 0
|
| 53 |
+
20.2007 33.7268 17.3516 H 0 0 0 0 0
|
| 54 |
+
18.2060 34.3423 17.2611 H 0 0 0 0 0
|
| 55 |
+
14.7470 34.7564 16.7738 H 0 0 0 0 0
|
| 56 |
+
15.9140 34.0738 17.9328 H 0 0 0 0 0
|
| 57 |
+
16.1827 35.6963 17.2497 H 0 0 0 0 0
|
| 58 |
+
16.2366 32.0729 16.4296 H 0 0 0 0 0
|
| 59 |
+
15.0696 32.7554 15.2706 H 0 0 0 0 0
|
| 60 |
+
16.7063 32.3102 14.7284 H 0 0 0 0 0
|
| 61 |
+
15.4232 35.0765 14.4210 H 0 0 0 0 0
|
| 62 |
+
16.8803 35.9571 14.9431 H 0 0 0 0 0
|
| 63 |
+
17.0292 34.5552 13.8552 H 0 0 0 0 0
|
| 64 |
+
21.2163 32.2491 15.0006 H 0 0 0 0 0
|
| 65 |
+
23.0320 31.5842 16.3658 H 0 0 0 0 0
|
| 66 |
+
22.3498 32.6036 17.6833 H 0 0 0 0 0
|
| 67 |
+
24.1944 33.7194 16.5298 H 0 0 0 0 0
|
| 68 |
+
23.2853 33.5834 14.9803 H 0 0 0 0 0
|
| 69 |
+
19.4111 31.4247 16.6444 H 0 0 0 0 0
|
| 70 |
+
20.9162 30.9914 17.5420 H 0 0 0 0 0
|
| 71 |
+
21.6122 30.0088 15.1568 H 0 0 0 0 0
|
| 72 |
+
20.7111 28.0113 15.9187 H 0 0 0 0 0
|
| 73 |
+
19.6006 30.8128 14.0483 H 0 0 0 0 0
|
| 74 |
+
18.5942 29.8108 15.2074 H 0 0 0 0 0
|
| 75 |
+
19.7613 27.8031 14.2643 H 0 0 0 0 0
|
| 76 |
+
18.1454 29.6170 12.3935 H 0 0 0 0 0
|
| 77 |
+
17.4847 28.3830 13.5702 H 0 0 0 0 0
|
| 78 |
+
18.4409 25.9337 13.1362 H 0 0 0 0 0
|
| 79 |
+
18.5102 24.2543 11.3078 H 0 0 0 0 0
|
| 80 |
+
18.3447 24.9554 8.9654 H 0 0 0 0 0
|
| 81 |
+
18.0201 27.3537 8.4121 H 0 0 0 0 0
|
| 82 |
+
17.9768 29.0360 10.2246 H 0 0 0 0 0
|
| 83 |
+
21.2507 26.9046 13.0356 H 0 0 0 0 0
|
| 84 |
+
22.0565 28.4933 10.7503 H 0 0 0 0 0
|
| 85 |
+
21.4243 26.2081 9.9249 H 0 0 0 0 0
|
| 86 |
+
22.1154 24.3801 11.1571 H 0 0 0 0 0
|
| 87 |
+
23.6300 26.6443 8.9532 H 0 0 0 0 0
|
| 88 |
+
23.9353 25.1474 9.8001 H 0 0 0 0 0
|
| 89 |
+
26.6014 26.2655 10.3532 H 0 0 0 0 0
|
| 90 |
+
27.6226 27.6262 12.1004 H 0 0 0 0 0
|
| 91 |
+
26.3226 29.1772 13.4845 H 0 0 0 0 0
|
| 92 |
+
23.8724 29.2096 13.2833 H 0 0 0 0 0
|
| 93 |
+
23.1215 35.9293 14.6561 H 0 0 0 0 0
|
| 94 |
+
24.2586 36.0091 16.0811 H 0 0 0 0 0
|
| 95 |
+
22.9304 37.0537 18.2521 H 0 0 0 0 0
|
| 96 |
+
21.3012 40.7954 17.1106 H 0 0 0 0 0
|
| 97 |
+
21.3347 40.1981 14.7454 H 0 0 0 0 0
|
| 98 |
+
22.0907 37.9211 14.1196 H 0 0 0 0 0
|
| 99 |
+
1 2 1 0 0 0
|
| 100 |
+
1 13 1 0 0 0
|
| 101 |
+
1 39 1 0 0 0
|
| 102 |
+
2 3 1 0 0 0
|
| 103 |
+
3 4 1 0 0 0
|
| 104 |
+
3 11 1 0 0 0
|
| 105 |
+
4 5 2 0 0 0
|
| 106 |
+
4 6 1 0 0 0
|
| 107 |
+
6 7 1 0 0 0
|
| 108 |
+
7 8 1 0 0 0
|
| 109 |
+
7 9 1 0 0 0
|
| 110 |
+
7 10 1 0 0 0
|
| 111 |
+
11 12 1 0 0 0
|
| 112 |
+
11 14 1 0 0 0
|
| 113 |
+
12 13 1 0 0 0
|
| 114 |
+
14 15 1 0 0 0
|
| 115 |
+
15 16 1 0 0 0
|
| 116 |
+
15 17 1 0 0 0
|
| 117 |
+
17 18 1 0 0 0
|
| 118 |
+
18 19 1 0 0 0
|
| 119 |
+
18 26 1 0 0 0
|
| 120 |
+
19 20 1 0 0 0
|
| 121 |
+
20 21 4 0 0 0
|
| 122 |
+
20 25 4 0 0 0
|
| 123 |
+
21 22 4 0 0 0
|
| 124 |
+
22 23 4 0 0 0
|
| 125 |
+
23 24 4 0 0 0
|
| 126 |
+
24 25 4 0 0 0
|
| 127 |
+
26 27 2 0 0 0
|
| 128 |
+
26 28 1 0 0 0
|
| 129 |
+
28 29 1 0 0 0
|
| 130 |
+
29 30 1 0 0 0
|
| 131 |
+
29 38 1 0 0 0
|
| 132 |
+
30 31 1 0 0 0
|
| 133 |
+
30 32 1 0 0 0
|
| 134 |
+
32 33 1 0 0 0
|
| 135 |
+
33 34 4 0 0 0
|
| 136 |
+
33 38 4 0 0 0
|
| 137 |
+
34 35 4 0 0 0
|
| 138 |
+
35 36 4 0 0 0
|
| 139 |
+
36 37 4 0 0 0
|
| 140 |
+
37 38 4 0 0 0
|
| 141 |
+
39 40 1 0 0 0
|
| 142 |
+
40 41 4 0 0 0
|
| 143 |
+
40 45 4 0 0 0
|
| 144 |
+
41 42 4 0 0 0
|
| 145 |
+
42 43 4 0 0 0
|
| 146 |
+
43 44 4 0 0 0
|
| 147 |
+
44 45 4 0 0 0
|
| 148 |
+
1 46 1 0 0 0
|
| 149 |
+
2 47 1 0 0 0
|
| 150 |
+
2 48 1 0 0 0
|
| 151 |
+
3 49 1 0 0 0
|
| 152 |
+
6 50 1 0 0 0
|
| 153 |
+
8 51 1 0 0 0
|
| 154 |
+
8 52 1 0 0 0
|
| 155 |
+
8 53 1 0 0 0
|
| 156 |
+
9 54 1 0 0 0
|
| 157 |
+
9 55 1 0 0 0
|
| 158 |
+
9 56 1 0 0 0
|
| 159 |
+
10 57 1 0 0 0
|
| 160 |
+
10 58 1 0 0 0
|
| 161 |
+
10 59 1 0 0 0
|
| 162 |
+
11 60 1 0 0 0
|
| 163 |
+
12 61 1 0 0 0
|
| 164 |
+
12 62 1 0 0 0
|
| 165 |
+
13 63 1 0 0 0
|
| 166 |
+
13 64 1 0 0 0
|
| 167 |
+
14 65 1 0 0 0
|
| 168 |
+
14 66 1 0 0 0
|
| 169 |
+
15 67 1 0 0 0
|
| 170 |
+
16 68 1 0 0 0
|
| 171 |
+
17 69 1 0 0 0
|
| 172 |
+
17 70 1 0 0 0
|
| 173 |
+
18 71 1 0 0 0
|
| 174 |
+
19 72 1 0 0 0
|
| 175 |
+
19 73 1 0 0 0
|
| 176 |
+
21 74 1 0 0 0
|
| 177 |
+
22 75 1 0 0 0
|
| 178 |
+
23 76 1 0 0 0
|
| 179 |
+
24 77 1 0 0 0
|
| 180 |
+
25 78 1 0 0 0
|
| 181 |
+
28 79 1 0 0 0
|
| 182 |
+
29 80 1 0 0 0
|
| 183 |
+
30 81 1 0 0 0
|
| 184 |
+
31 82 1 0 0 0
|
| 185 |
+
32 83 1 0 0 0
|
| 186 |
+
32 84 1 0 0 0
|
| 187 |
+
34 85 1 0 0 0
|
| 188 |
+
35 86 1 0 0 0
|
| 189 |
+
36 87 1 0 0 0
|
| 190 |
+
37 88 1 0 0 0
|
| 191 |
+
39 89 1 0 0 0
|
| 192 |
+
39 90 1 0 0 0
|
| 193 |
+
41 91 1 0 0 0
|
| 194 |
+
43 92 1 0 0 0
|
| 195 |
+
44 93 1 0 0 0
|
| 196 |
+
45 94 1 0 0 0
|
| 197 |
+
M END
|
| 198 |
+
$$$$
|
2avo/2avo_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
2avo/2avo_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
2ay4/2ay4_ligand.mol2
ADDED
|
@@ -0,0 +1,62 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:47 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
2ay4_ligand
|
| 7 |
+
23 23 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 CA 103.4200 46.1910 11.9400 C.3 1 PPT 0.0090
|
| 14 |
+
2 C 102.9880 47.1070 13.0690 C.2 1 PPT 0.0366
|
| 15 |
+
3 OT1 103.3660 46.8430 14.2270 O.co2 1 PPT -0.5689
|
| 16 |
+
4 OT2 102.2590 48.0890 12.8100 O.co2 1 PPT -0.5689
|
| 17 |
+
5 CB 102.3090 45.9170 10.9250 C.3 1 PPT -0.0107
|
| 18 |
+
6 CG 101.2300 44.9780 11.4230 C.ar 1 PPT -0.0481
|
| 19 |
+
7 CD1 101.0550 43.7260 10.8390 C.ar 1 PPT -0.0667
|
| 20 |
+
8 CD2 100.3730 45.3580 12.4490 C.ar 1 PPT -0.0667
|
| 21 |
+
9 CE1 100.0430 42.8790 11.2700 C.ar 1 PPT -0.0671
|
| 22 |
+
10 CE2 99.3640 44.5150 12.8790 C.ar 1 PPT -0.0671
|
| 23 |
+
11 CZ 99.1840 43.2680 12.2940 C.ar 1 PPT -0.0528
|
| 24 |
+
12 CH 98.0570 42.3740 12.7330 C.3 1 PPT -0.0343
|
| 25 |
+
13 H1 103.7424 45.2322 12.3721 H 1 PPT 0.0451
|
| 26 |
+
14 H2 104.2654 46.6591 11.4145 H 1 PPT 0.0451
|
| 27 |
+
15 H3 102.7640 45.4740 10.0268 H 1 PPT 0.0431
|
| 28 |
+
16 H4 101.8376 46.8756 10.6625 H 1 PPT 0.0431
|
| 29 |
+
17 H5 101.7156 43.4096 10.0399 H 1 PPT 0.0540
|
| 30 |
+
18 H6 100.4968 46.3273 12.9183 H 1 PPT 0.0540
|
| 31 |
+
19 H7 99.9208 41.9072 10.8055 H 1 PPT 0.0540
|
| 32 |
+
20 H8 98.7068 44.8309 13.6811 H 1 PPT 0.0540
|
| 33 |
+
21 H9 98.0843 41.4387 12.1546 H 1 PPT 0.0378
|
| 34 |
+
22 H10 97.0971 42.8831 12.5617 H 1 PPT 0.0378
|
| 35 |
+
23 H11 98.1654 42.1462 13.8037 H 1 PPT 0.0378
|
| 36 |
+
@<TRIPOS>BOND
|
| 37 |
+
1 1 2 1
|
| 38 |
+
2 1 5 1
|
| 39 |
+
3 2 3 ar
|
| 40 |
+
4 2 4 ar
|
| 41 |
+
5 5 6 1
|
| 42 |
+
6 6 7 ar
|
| 43 |
+
7 6 8 ar
|
| 44 |
+
8 7 9 ar
|
| 45 |
+
9 8 10 ar
|
| 46 |
+
10 9 11 ar
|
| 47 |
+
11 10 11 ar
|
| 48 |
+
12 11 12 1
|
| 49 |
+
13 1 13 1
|
| 50 |
+
14 1 14 1
|
| 51 |
+
15 5 15 1
|
| 52 |
+
16 5 16 1
|
| 53 |
+
17 7 17 1
|
| 54 |
+
18 8 18 1
|
| 55 |
+
19 9 19 1
|
| 56 |
+
20 10 20 1
|
| 57 |
+
21 12 21 1
|
| 58 |
+
22 12 22 1
|
| 59 |
+
23 12 23 1
|
| 60 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 61 |
+
1 PPT 1
|
| 62 |
+
|
2ay4/2ay4_ligand.sdf
ADDED
|
@@ -0,0 +1,54 @@
|
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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 |
+
2ay4_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
24 24 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
103.4200 46.1910 11.9400 C 0 0 0 0 0
|
| 6 |
+
102.9880 47.1070 13.0690 C 0 0 0 0 0
|
| 7 |
+
103.3660 46.8430 14.2270 O 0 0 0 0 0
|
| 8 |
+
102.2590 48.0890 12.8100 O 0 0 0 0 0
|
| 9 |
+
102.3090 45.9170 10.9250 C 0 0 0 0 0
|
| 10 |
+
101.2300 44.9780 11.4230 C 0 0 0 0 0
|
| 11 |
+
101.0550 43.7260 10.8390 C 0 0 0 0 0
|
| 12 |
+
100.3730 45.3580 12.4490 C 0 0 0 0 0
|
| 13 |
+
100.0430 42.8790 11.2700 C 0 0 0 0 0
|
| 14 |
+
99.3640 44.5150 12.8790 C 0 0 0 0 0
|
| 15 |
+
99.1840 43.2680 12.2940 C 0 0 0 0 0
|
| 16 |
+
98.0570 42.3740 12.7330 C 0 0 0 0 0
|
| 17 |
+
103.7060 45.2363 12.3813 H 0 0 0 0 0
|
| 18 |
+
104.2361 46.6827 11.4106 H 0 0 0 0 0
|
| 19 |
+
102.0828 48.1154 11.8667 H 0 0 0 0 0
|
| 20 |
+
102.7734 45.4431 10.0603 H 0 0 0 0 0
|
| 21 |
+
101.8294 46.8715 10.7080 H 0 0 0 0 0
|
| 22 |
+
101.7192 43.4079 10.0355 H 0 0 0 0 0
|
| 23 |
+
100.4975 46.3327 12.9209 H 0 0 0 0 0
|
| 24 |
+
99.9201 41.9018 10.8030 H 0 0 0 0 0
|
| 25 |
+
98.7031 44.8327 13.6855 H 0 0 0 0 0
|
| 26 |
+
97.3883 42.1944 11.8911 H 0 0 0 0 0
|
| 27 |
+
98.4631 41.4256 13.0848 H 0 0 0 0 0
|
| 28 |
+
97.5056 42.8563 13.5401 H 0 0 0 0 0
|
| 29 |
+
1 2 1 0 0 0
|
| 30 |
+
1 5 1 0 0 0
|
| 31 |
+
2 3 2 0 0 0
|
| 32 |
+
2 4 1 0 0 0
|
| 33 |
+
5 6 1 0 0 0
|
| 34 |
+
6 7 4 0 0 0
|
| 35 |
+
6 8 4 0 0 0
|
| 36 |
+
7 9 4 0 0 0
|
| 37 |
+
8 10 4 0 0 0
|
| 38 |
+
9 11 4 0 0 0
|
| 39 |
+
10 11 4 0 0 0
|
| 40 |
+
11 12 1 0 0 0
|
| 41 |
+
1 13 1 0 0 0
|
| 42 |
+
1 14 1 0 0 0
|
| 43 |
+
4 15 1 0 0 0
|
| 44 |
+
5 16 1 0 0 0
|
| 45 |
+
5 17 1 0 0 0
|
| 46 |
+
7 18 1 0 0 0
|
| 47 |
+
8 19 1 0 0 0
|
| 48 |
+
9 20 1 0 0 0
|
| 49 |
+
10 21 1 0 0 0
|
| 50 |
+
12 22 1 0 0 0
|
| 51 |
+
12 23 1 0 0 0
|
| 52 |
+
12 24 1 0 0 0
|
| 53 |
+
M END
|
| 54 |
+
$$$$
|
2ay4/2ay4_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
2ay4/2ay4_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|