Add batch 32
Browse filesThis view is limited to 50 files because it contains too many changes. See raw diff
- 1cka/1cka_ligand.mol2 +314 -0
- 1cka/1cka_ligand.sdf +304 -0
- 1cka/1cka_protein_esmfold_aligned_tr_fix.pdb +485 -0
- 1cka/1cka_protein_processed_fix.pdb +935 -0
- 1o1s/1o1s_ligand.mol2 +141 -0
- 1o1s/1o1s_ligand.sdf +137 -0
- 1o1s/1o1s_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1o1s/1o1s_protein_processed_fix.pdb +0 -0
- 1o4p/1o4p_ligand.mol2 +54 -0
- 1o4p/1o4p_ligand.sdf +48 -0
- 1o4p/1o4p_protein_esmfold_aligned_tr_fix.pdb +850 -0
- 1o4p/1o4p_protein_processed_fix.pdb +0 -0
- 1s5z/1s5z_ligand.mol2 +98 -0
- 1s5z/1s5z_ligand.sdf +92 -0
- 1s5z/1s5z_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1s5z/1s5z_protein_processed_fix.pdb +0 -0
- 2lsr/2lsr_ligand.mol2 +586 -0
- 2lsr/2lsr_ligand.sdf +582 -0
- 2lsr/2lsr_protein_esmfold_aligned_tr_fix.pdb +674 -0
- 2lsr/2lsr_protein_processed_fix.pdb +0 -0
- 2qbp/2qbp_ligand.mol2 +139 -0
- 2qbp/2qbp_ligand.sdf +133 -0
- 2qbp/2qbp_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 2qbp/2qbp_protein_processed_fix.pdb +0 -0
- 2rgp/2rgp_ligand.mol2 +136 -0
- 2rgp/2rgp_ligand.sdf +126 -0
- 2rgp/2rgp_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 2rgp/2rgp_protein_processed_fix.pdb +0 -0
- 2uyq/2uyq_ligand.mol2 +74 -0
- 2uyq/2uyq_ligand.sdf +64 -0
- 2uyq/2uyq_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 2uyq/2uyq_protein_processed_fix.pdb +0 -0
- 2uzb/2uzb_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 2uzb/2uzb_protein_processed_fix.pdb +0 -0
- 2vc7/2vc7_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 2vc7/2vc7_protein_processed_fix.pdb +0 -0
- 2xnp/2xnp_ligand.mol2 +156 -0
- 2xnp/2xnp_ligand.sdf +148 -0
- 2xnp/2xnp_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 2xnp/2xnp_protein_processed_fix.pdb +0 -0
- 2yak/2yak_ligand.mol2 +152 -0
- 2yak/2yak_ligand.sdf +144 -0
- 2yak/2yak_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 2yak/2yak_protein_processed_fix.pdb +0 -0
- 2yc5/2yc5_ligand.mol2 +76 -0
- 2yc5/2yc5_ligand.sdf +66 -0
- 2yc5/2yc5_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 2yc5/2yc5_protein_processed_fix.pdb +0 -0
- 2yke/2yke_ligand.mol2 +130 -0
- 2yke/2yke_ligand.sdf +118 -0
1cka/1cka_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 |
+
1cka_ligand
|
| 7 |
+
147 151 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 N 123.4010 141.3890 19.5450 N.4 1 PRO 0.2461
|
| 14 |
+
2 CA 122.8660 140.8050 18.3160 C.3 1 PRO 0.0671
|
| 15 |
+
3 C 122.1830 139.4680 18.5490 C.2 1 PRO 0.2293
|
| 16 |
+
4 O 122.4260 138.8000 19.5520 O.2 1 PRO -0.3905
|
| 17 |
+
5 CB 124.1130 140.6710 17.4470 C.3 1 PRO 0.0127
|
| 18 |
+
6 CG 124.8310 141.9610 17.7610 C.3 1 PRO -0.0053
|
| 19 |
+
7 CD 124.6710 142.1000 19.2800 C.3 1 PRO -0.0313
|
| 20 |
+
8 N 121.2660 139.0940 17.6450 N.am 1 PRO -0.2471
|
| 21 |
+
9 CA 120.4870 137.8550 17.6690 C.3 1 PRO 0.1341
|
| 22 |
+
10 C 121.3150 136.5970 17.5210 C.2 1 PRO 0.2066
|
| 23 |
+
11 O 122.5050 136.6470 17.2210 O.2 1 PRO -0.3942
|
| 24 |
+
12 CB 119.5650 138.0210 16.4560 C.3 1 PRO -0.0104
|
| 25 |
+
13 CG 119.3730 139.4830 16.3690 C.3 1 PRO -0.0281
|
| 26 |
+
14 CD 120.7780 139.9810 16.5750 C.3 1 PRO 0.0371
|
| 27 |
+
15 N 120.6910 135.4380 17.7230 N.am 1 PRO -0.2498
|
| 28 |
+
16 CA 121.3980 134.1690 17.5880 C.3 1 PRO 0.1338
|
| 29 |
+
17 C 121.5500 133.8670 16.1040 C.2 1 PRO 0.2041
|
| 30 |
+
18 O 121.0330 134.5990 15.2510 O.2 1 PRO -0.3944
|
| 31 |
+
19 CB 120.4380 133.1880 18.2410 C.3 1 PRO -0.0104
|
| 32 |
+
20 CG 119.1280 133.7400 17.8360 C.3 1 PRO -0.0281
|
| 33 |
+
21 CD 119.2930 135.2050 18.1180 C.3 1 PRO 0.0369
|
| 34 |
+
22 N 122.2670 132.7940 15.7980 N.am 1 ALA -0.2640
|
| 35 |
+
23 CA 122.4840 132.3980 14.4080 C.3 1 ALA 0.1282
|
| 36 |
+
24 C 121.1430 132.0660 13.7410 C.2 1 ALA 0.2036
|
| 37 |
+
25 O 120.2670 131.4580 14.3660 O.2 1 ALA -0.3944
|
| 38 |
+
26 CB 123.4180 131.1750 14.3550 C.3 1 ALA -0.0244
|
| 39 |
+
27 H1 123.5673 140.6543 20.2148 H 1 PRO 0.2035
|
| 40 |
+
28 N 120.9890 132.4830 12.4880 N.am 1 LEU -0.2637
|
| 41 |
+
29 CA 119.7730 132.1890 11.7120 C.3 1 LEU 0.1314
|
| 42 |
+
30 C 119.9450 130.7630 11.1930 C.2 1 LEU 0.2064
|
| 43 |
+
31 O 120.9350 130.4500 10.5380 O.2 1 LEU -0.3942
|
| 44 |
+
32 CB 119.6700 133.1390 10.5270 C.3 1 LEU -0.0101
|
| 45 |
+
33 CG 118.3080 133.4950 9.9700 C.3 1 LEU -0.0425
|
| 46 |
+
34 CD1 117.3770 134.0170 11.0960 C.3 1 LEU -0.0625
|
| 47 |
+
35 CD2 118.5280 134.5710 8.9120 C.3 1 LEU -0.0625
|
| 48 |
+
36 H2 122.7298 142.0405 19.9206 H 1 PRO 0.2035
|
| 49 |
+
37 N 118.9930 129.8720 11.4930 N.am 1 PRO -0.2498
|
| 50 |
+
38 CA 119.1470 128.4930 11.0060 C.3 1 PRO 0.1340
|
| 51 |
+
39 C 118.9980 128.3800 9.4870 C.2 1 PRO 0.2066
|
| 52 |
+
40 O 118.3630 129.2250 8.8570 O.2 1 PRO -0.3942
|
| 53 |
+
41 CB 118.0230 127.7460 11.7290 C.3 1 PRO -0.0104
|
| 54 |
+
42 CG 116.9380 128.8350 11.8580 C.3 1 PRO -0.0281
|
| 55 |
+
43 CD 117.7200 130.0660 12.2120 C.3 1 PRO 0.0369
|
| 56 |
+
44 N 119.6410 127.3720 8.8710 N.am 1 PRO -0.2498
|
| 57 |
+
45 CA 119.4890 127.2530 7.4150 C.3 1 PRO 0.1338
|
| 58 |
+
46 C 118.0620 126.8050 7.1200 C.2 1 PRO 0.2041
|
| 59 |
+
47 O 117.4280 126.1900 7.9740 O.2 1 PRO -0.3944
|
| 60 |
+
48 CB 120.4730 126.1240 7.0580 C.3 1 PRO -0.0104
|
| 61 |
+
49 CG 120.5300 125.2970 8.2900 C.3 1 PRO -0.0281
|
| 62 |
+
50 CD 120.5710 126.3490 9.3840 C.3 1 PRO 0.0369
|
| 63 |
+
51 N 117.5420 127.1520 5.9500 N.am 1 LYS -0.2637
|
| 64 |
+
52 CA 116.2140 126.6790 5.5720 C.3 1 LYS 0.1308
|
| 65 |
+
53 C 116.4210 125.3750 4.7960 C.2 1 LYS 0.2019
|
| 66 |
+
54 O 117.4240 125.2040 4.0890 O.2 1 LYS -0.3945
|
| 67 |
+
55 CB 115.4850 127.7040 4.7090 C.3 1 LYS -0.0122
|
| 68 |
+
56 CG 114.9600 128.8900 5.4990 C.3 1 LYS -0.0440
|
| 69 |
+
57 CD 114.1880 129.8270 4.6140 C.3 1 LYS -0.0124
|
| 70 |
+
58 CE 113.4870 130.8830 5.4200 C.3 1 LYS -0.0354
|
| 71 |
+
59 NZ 112.8910 131.9130 4.5340 N.4 1 LYS 0.2185
|
| 72 |
+
60 H3 122.1426 141.4897 17.8494 H 1 PRO 0.1099
|
| 73 |
+
61 H4 123.8550 140.6030 16.3799 H 1 PRO 0.0347
|
| 74 |
+
62 H5 124.7130 139.7954 17.7357 H 1 PRO 0.0347
|
| 75 |
+
63 H6 124.3641 142.8083 17.2375 H 1 PRO 0.0320
|
| 76 |
+
64 N 115.5080 124.4340 4.9770 N.am 1 LYS -0.2823
|
| 77 |
+
65 CA 115.6100 123.1650 4.2790 C.3 1 LYS 0.0393
|
| 78 |
+
66 C 114.7350 123.2050 3.0280 C.3 1 LYS -0.0420
|
| 79 |
+
67 CB 115.1790 122.0370 5.2050 C.3 1 LYS -0.0300
|
| 80 |
+
68 CG 115.9040 122.0600 6.5450 C.3 1 LYS -0.0462
|
| 81 |
+
69 CD 115.6260 120.7920 7.3260 C.3 1 LYS -0.0126
|
| 82 |
+
70 CE 116.5190 120.6770 8.5530 C.3 1 LYS -0.0354
|
| 83 |
+
71 NZ 116.3350 119.3590 9.2390 N.4 1 LYS 0.2185
|
| 84 |
+
72 H7 125.8931 141.8977 17.4818 H 1 PRO 0.0320
|
| 85 |
+
73 H8 125.5089 141.6249 19.8113 H 1 PRO 0.0814
|
| 86 |
+
74 H9 124.6018 143.1573 19.5755 H 1 PRO 0.0814
|
| 87 |
+
75 H10 119.9069 137.7889 18.6013 H 1 PRO 0.0802
|
| 88 |
+
76 H11 118.6059 137.5071 16.6174 H 1 PRO 0.0313
|
| 89 |
+
77 H12 120.0407 137.6316 15.5438 H 1 PRO 0.0313
|
| 90 |
+
78 H13 118.6976 139.8475 17.1570 H 1 PRO 0.0287
|
| 91 |
+
79 H14 118.9816 139.7793 15.3846 H 1 PRO 0.0287
|
| 92 |
+
80 H15 121.3787 139.8710 15.6601 H 1 PRO 0.0524
|
| 93 |
+
81 H16 120.7857 141.0336 16.8944 H 1 PRO 0.0524
|
| 94 |
+
82 H17 122.3782 134.1785 18.0872 H 1 PRO 0.0802
|
| 95 |
+
83 H18 120.5509 133.1839 19.3352 H 1 PRO 0.0313
|
| 96 |
+
84 H19 120.5809 132.1684 17.8538 H 1 PRO 0.0313
|
| 97 |
+
85 H20 118.3124 133.3091 18.4352 H 1 PRO 0.0287
|
| 98 |
+
86 H21 118.9334 133.5600 16.7684 H 1 PRO 0.0287
|
| 99 |
+
87 H22 118.6009 135.8087 17.5127 H 1 PRO 0.0524
|
| 100 |
+
88 H23 119.1368 135.4267 19.1840 H 1 PRO 0.0524
|
| 101 |
+
89 H24 122.6668 132.2455 16.5324 H 1 ALA 0.1883
|
| 102 |
+
90 H25 122.9551 133.2320 13.8672 H 1 ALA 0.0797
|
| 103 |
+
91 H26 123.5781 130.8811 13.3072 H 1 ALA 0.0277
|
| 104 |
+
92 H27 122.9596 130.3394 14.9042 H 1 ALA 0.0277
|
| 105 |
+
93 H28 124.3836 131.4308 14.8156 H 1 ALA 0.0277
|
| 106 |
+
94 H29 121.7213 133.0124 12.0597 H 1 LEU 0.1883
|
| 107 |
+
95 H30 118.8766 132.2729 12.3440 H 1 LEU 0.0800
|
| 108 |
+
96 H31 120.2433 132.6868 9.7043 H 1 LEU 0.0315
|
| 109 |
+
97 H32 120.1471 134.0823 10.8313 H 1 LEU 0.0315
|
| 110 |
+
98 H33 117.8507 132.6073 9.5086 H 1 LEU 0.0298
|
| 111 |
+
99 H34 116.3942 134.2697 10.6714 H 1 LEU 0.0232
|
| 112 |
+
100 H35 117.8208 134.9140 11.5524 H 1 LEU 0.0232
|
| 113 |
+
101 H36 117.2558 133.2374 11.8625 H 1 LEU 0.0232
|
| 114 |
+
102 H37 119.1896 134.1810 8.1245 H 1 LEU 0.0232
|
| 115 |
+
103 H38 118.9922 135.4532 9.3771 H 1 LEU 0.0232
|
| 116 |
+
104 H39 117.5610 134.8549 8.4712 H 1 LEU 0.0232
|
| 117 |
+
105 H40 120.1295 128.0922 11.2959 H 1 PRO 0.0802
|
| 118 |
+
106 H41 118.3512 127.3911 12.7171 H 1 PRO 0.0313
|
| 119 |
+
107 H42 117.6636 126.8935 11.1340 H 1 PRO 0.0313
|
| 120 |
+
108 H43 116.2201 128.5830 12.6524 H 1 PRO 0.0287
|
| 121 |
+
109 H44 116.4009 128.9699 10.9076 H 1 PRO 0.0287
|
| 122 |
+
110 H45 117.2051 130.9741 11.8653 H 1 PRO 0.0524
|
| 123 |
+
111 H46 117.8854 130.1301 13.2976 H 1 PRO 0.0524
|
| 124 |
+
112 H47 119.7257 128.1902 6.8900 H 1 PRO 0.0802
|
| 125 |
+
113 H48 121.4650 126.5320 6.8143 H 1 PRO 0.0313
|
| 126 |
+
114 H49 120.1001 125.5342 6.2077 H 1 PRO 0.0313
|
| 127 |
+
115 H50 121.4331 124.6692 8.3070 H 1 PRO 0.0287
|
| 128 |
+
116 H51 119.6384 124.6595 8.3836 H 1 PRO 0.0287
|
| 129 |
+
117 H52 120.2228 125.9395 10.3437 H 1 PRO 0.0524
|
| 130 |
+
118 H53 121.5850 126.7576 9.5059 H 1 PRO 0.0524
|
| 131 |
+
119 H54 118.0601 127.7379 5.3268 H 1 LYS 0.1883
|
| 132 |
+
120 H55 115.6179 126.4856 6.4760 H 1 LYS 0.0800
|
| 133 |
+
121 H56 114.6347 127.2067 4.2195 H 1 LYS 0.0312
|
| 134 |
+
122 H57 116.1825 128.0755 3.9439 H 1 LYS 0.0312
|
| 135 |
+
123 H58 115.8089 129.4313 5.9422 H 1 LYS 0.0269
|
| 136 |
+
124 H59 114.2996 128.5252 6.2994 H 1 LYS 0.0269
|
| 137 |
+
125 H60 113.4399 129.2518 4.0487 H 1 LYS 0.0317
|
| 138 |
+
126 H61 114.8830 130.3130 3.9134 H 1 LYS 0.0317
|
| 139 |
+
127 H62 114.2119 131.3628 6.0939 H 1 LYS 0.0813
|
| 140 |
+
128 H63 112.6894 130.4131 6.0141 H 1 LYS 0.0813
|
| 141 |
+
129 H64 112.4266 132.6103 5.0945 H 1 LYS 0.1994
|
| 142 |
+
130 H65 112.2231 131.4791 3.9162 H 1 LYS 0.1994
|
| 143 |
+
131 H66 113.6183 132.3494 3.9894 H 1 LYS 0.1994
|
| 144 |
+
132 H67 114.7424 124.5983 5.5990 H 1 LYS 0.1854
|
| 145 |
+
133 H68 116.6553 123.0000 3.9789 H 1 LYS 0.0553
|
| 146 |
+
134 H69 114.8103 122.2446 2.4970 H 1 LYS 0.0252
|
| 147 |
+
135 H70 115.0756 124.0165 2.3681 H 1 LYS 0.0252
|
| 148 |
+
136 H71 113.6888 123.3826 3.3178 H 1 LYS 0.0252
|
| 149 |
+
137 H72 115.3874 121.0772 4.7097 H 1 LYS 0.0287
|
| 150 |
+
138 H73 114.0983 122.1276 5.3891 H 1 LYS 0.0287
|
| 151 |
+
139 H74 115.5580 122.9263 7.1280 H 1 LYS 0.0268
|
| 152 |
+
140 H75 116.9864 122.1454 6.3686 H 1 LYS 0.0268
|
| 153 |
+
141 H76 115.8048 119.9251 6.6730 H 1 LYS 0.0317
|
| 154 |
+
142 H77 114.5748 120.7965 7.6499 H 1 LYS 0.0317
|
| 155 |
+
143 H78 116.2676 121.4848 9.2560 H 1 LYS 0.0813
|
| 156 |
+
144 H79 117.5695 120.7753 8.2420 H 1 LYS 0.0813
|
| 157 |
+
145 H80 116.9380 119.3129 10.0454 H 1 LYS 0.1994
|
| 158 |
+
146 H81 116.5681 118.6133 8.6021 H 1 LYS 0.1994
|
| 159 |
+
147 H82 115.3751 119.2635 9.5314 H 1 LYS 0.1994
|
| 160 |
+
@<TRIPOS>BOND
|
| 161 |
+
1 1 2 1
|
| 162 |
+
2 1 7 1
|
| 163 |
+
3 2 3 1
|
| 164 |
+
4 2 5 1
|
| 165 |
+
5 3 4 2
|
| 166 |
+
6 3 8 am
|
| 167 |
+
7 5 6 1
|
| 168 |
+
8 6 7 1
|
| 169 |
+
9 8 9 1
|
| 170 |
+
10 8 14 1
|
| 171 |
+
11 9 10 1
|
| 172 |
+
12 9 12 1
|
| 173 |
+
13 10 11 2
|
| 174 |
+
14 10 15 am
|
| 175 |
+
15 12 13 1
|
| 176 |
+
16 13 14 1
|
| 177 |
+
17 15 16 1
|
| 178 |
+
18 15 21 1
|
| 179 |
+
19 16 17 1
|
| 180 |
+
20 16 19 1
|
| 181 |
+
21 17 18 2
|
| 182 |
+
22 17 22 am
|
| 183 |
+
23 19 20 1
|
| 184 |
+
24 20 21 1
|
| 185 |
+
25 22 23 1
|
| 186 |
+
26 1 27 1
|
| 187 |
+
27 23 24 1
|
| 188 |
+
28 23 26 1
|
| 189 |
+
29 24 25 2
|
| 190 |
+
30 24 28 am
|
| 191 |
+
31 28 29 1
|
| 192 |
+
32 1 36 1
|
| 193 |
+
33 29 30 1
|
| 194 |
+
34 29 32 1
|
| 195 |
+
35 30 31 2
|
| 196 |
+
36 30 37 am
|
| 197 |
+
37 32 33 1
|
| 198 |
+
38 33 34 1
|
| 199 |
+
39 33 35 1
|
| 200 |
+
40 37 38 1
|
| 201 |
+
41 37 43 1
|
| 202 |
+
42 38 39 1
|
| 203 |
+
43 38 41 1
|
| 204 |
+
44 39 40 2
|
| 205 |
+
45 39 44 am
|
| 206 |
+
46 41 42 1
|
| 207 |
+
47 42 43 1
|
| 208 |
+
48 44 45 1
|
| 209 |
+
49 44 50 1
|
| 210 |
+
50 45 46 1
|
| 211 |
+
51 45 48 1
|
| 212 |
+
52 46 47 2
|
| 213 |
+
53 46 51 am
|
| 214 |
+
54 48 49 1
|
| 215 |
+
55 49 50 1
|
| 216 |
+
56 51 52 1
|
| 217 |
+
57 2 60 1
|
| 218 |
+
58 52 53 1
|
| 219 |
+
59 52 55 1
|
| 220 |
+
60 53 54 2
|
| 221 |
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61 53 64 am
|
| 222 |
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62 55 56 1
|
| 223 |
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63 56 57 1
|
| 224 |
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64 57 58 1
|
| 225 |
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65 58 59 1
|
| 226 |
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|
| 227 |
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67 5 62 1
|
| 228 |
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|
| 229 |
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|
| 230 |
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|
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71 65 66 1
|
| 232 |
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72 65 67 1
|
| 233 |
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73 67 68 1
|
| 234 |
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74 68 69 1
|
| 235 |
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75 69 70 1
|
| 236 |
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76 70 71 1
|
| 237 |
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77 7 73 1
|
| 238 |
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78 7 74 1
|
| 239 |
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79 9 75 1
|
| 240 |
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80 12 76 1
|
| 241 |
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81 12 77 1
|
| 242 |
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82 13 78 1
|
| 243 |
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83 13 79 1
|
| 244 |
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84 14 80 1
|
| 245 |
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85 14 81 1
|
| 246 |
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86 16 82 1
|
| 247 |
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87 19 83 1
|
| 248 |
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88 19 84 1
|
| 249 |
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89 20 85 1
|
| 250 |
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90 20 86 1
|
| 251 |
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91 21 87 1
|
| 252 |
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92 21 88 1
|
| 253 |
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93 22 89 1
|
| 254 |
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94 23 90 1
|
| 255 |
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95 26 91 1
|
| 256 |
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96 26 92 1
|
| 257 |
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97 26 93 1
|
| 258 |
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98 28 94 1
|
| 259 |
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99 29 95 1
|
| 260 |
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100 32 96 1
|
| 261 |
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101 32 97 1
|
| 262 |
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102 33 98 1
|
| 263 |
+
103 34 99 1
|
| 264 |
+
104 34 100 1
|
| 265 |
+
105 34 101 1
|
| 266 |
+
106 35 102 1
|
| 267 |
+
107 35 103 1
|
| 268 |
+
108 35 104 1
|
| 269 |
+
109 38 105 1
|
| 270 |
+
110 41 106 1
|
| 271 |
+
111 41 107 1
|
| 272 |
+
112 42 108 1
|
| 273 |
+
113 42 109 1
|
| 274 |
+
114 43 110 1
|
| 275 |
+
115 43 111 1
|
| 276 |
+
116 45 112 1
|
| 277 |
+
117 48 113 1
|
| 278 |
+
118 48 114 1
|
| 279 |
+
119 49 115 1
|
| 280 |
+
120 49 116 1
|
| 281 |
+
121 50 117 1
|
| 282 |
+
122 50 118 1
|
| 283 |
+
123 51 119 1
|
| 284 |
+
124 52 120 1
|
| 285 |
+
125 55 121 1
|
| 286 |
+
126 55 122 1
|
| 287 |
+
127 56 123 1
|
| 288 |
+
128 56 124 1
|
| 289 |
+
129 57 125 1
|
| 290 |
+
130 57 126 1
|
| 291 |
+
131 58 127 1
|
| 292 |
+
132 58 128 1
|
| 293 |
+
133 59 129 1
|
| 294 |
+
134 59 130 1
|
| 295 |
+
135 59 131 1
|
| 296 |
+
136 64 132 1
|
| 297 |
+
137 65 133 1
|
| 298 |
+
138 66 134 1
|
| 299 |
+
139 66 135 1
|
| 300 |
+
140 66 136 1
|
| 301 |
+
141 67 137 1
|
| 302 |
+
142 67 138 1
|
| 303 |
+
143 68 139 1
|
| 304 |
+
144 68 140 1
|
| 305 |
+
145 69 141 1
|
| 306 |
+
146 69 142 1
|
| 307 |
+
147 70 143 1
|
| 308 |
+
148 70 144 1
|
| 309 |
+
149 71 145 1
|
| 310 |
+
150 71 146 1
|
| 311 |
+
151 71 147 1
|
| 312 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 313 |
+
1 PRO 1
|
| 314 |
+
|
1cka/1cka_ligand.sdf
ADDED
|
@@ -0,0 +1,304 @@
|
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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 |
+
1cka_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
147151 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
123.4010 141.3890 19.5450 N 0 3 0 0 0
|
| 6 |
+
122.8660 140.8050 18.3160 C 0 0 0 0 0
|
| 7 |
+
122.1830 139.4680 18.5490 C 0 0 0 0 0
|
| 8 |
+
122.4260 138.8000 19.5520 O 0 0 0 0 0
|
| 9 |
+
124.1130 140.6710 17.4470 C 0 0 0 0 0
|
| 10 |
+
124.8310 141.9610 17.7610 C 0 0 0 0 0
|
| 11 |
+
124.6710 142.1000 19.2800 C 0 0 0 0 0
|
| 12 |
+
121.2660 139.0940 17.6450 N 0 0 0 0 0
|
| 13 |
+
120.4870 137.8550 17.6690 C 0 0 0 0 0
|
| 14 |
+
121.3150 136.5970 17.5210 C 0 0 0 0 0
|
| 15 |
+
122.5050 136.6470 17.2210 O 0 0 0 0 0
|
| 16 |
+
119.5650 138.0210 16.4560 C 0 0 0 0 0
|
| 17 |
+
119.3730 139.4830 16.3690 C 0 0 0 0 0
|
| 18 |
+
120.7780 139.9810 16.5750 C 0 0 0 0 0
|
| 19 |
+
120.6910 135.4380 17.7230 N 0 0 0 0 0
|
| 20 |
+
121.3980 134.1690 17.5880 C 0 0 0 0 0
|
| 21 |
+
121.5500 133.8670 16.1040 C 0 0 0 0 0
|
| 22 |
+
121.0330 134.5990 15.2510 O 0 0 0 0 0
|
| 23 |
+
120.4380 133.1880 18.2410 C 0 0 0 0 0
|
| 24 |
+
119.1280 133.7400 17.8360 C 0 0 0 0 0
|
| 25 |
+
119.2930 135.2050 18.1180 C 0 0 0 0 0
|
| 26 |
+
122.2670 132.7940 15.7980 N 0 0 0 0 0
|
| 27 |
+
122.4840 132.3980 14.4080 C 0 0 0 0 0
|
| 28 |
+
121.1430 132.0660 13.7410 C 0 0 0 0 0
|
| 29 |
+
120.2670 131.4580 14.3660 O 0 0 0 0 0
|
| 30 |
+
123.4180 131.1750 14.3550 C 0 0 0 0 0
|
| 31 |
+
120.9890 132.4830 12.4880 N 0 0 0 0 0
|
| 32 |
+
119.7730 132.1890 11.7120 C 0 0 0 0 0
|
| 33 |
+
119.9450 130.7630 11.1930 C 0 0 0 0 0
|
| 34 |
+
120.9350 130.4500 10.5380 O 0 0 0 0 0
|
| 35 |
+
119.6700 133.1390 10.5270 C 0 0 0 0 0
|
| 36 |
+
118.3080 133.4950 9.9700 C 0 0 0 0 0
|
| 37 |
+
117.3770 134.0170 11.0960 C 0 0 0 0 0
|
| 38 |
+
118.5280 134.5710 8.9120 C 0 0 0 0 0
|
| 39 |
+
118.9930 129.8720 11.4930 N 0 0 0 0 0
|
| 40 |
+
119.1470 128.4930 11.0060 C 0 0 0 0 0
|
| 41 |
+
118.9980 128.3800 9.4870 C 0 0 0 0 0
|
| 42 |
+
118.3630 129.2250 8.8570 O 0 0 0 0 0
|
| 43 |
+
118.0230 127.7460 11.7290 C 0 0 0 0 0
|
| 44 |
+
116.9380 128.8350 11.8580 C 0 0 0 0 0
|
| 45 |
+
117.7200 130.0660 12.2120 C 0 0 0 0 0
|
| 46 |
+
119.6410 127.3720 8.8710 N 0 0 0 0 0
|
| 47 |
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119.4890 127.2530 7.4150 C 0 0 0 0 0
|
| 48 |
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118.0620 126.8050 7.1200 C 0 0 0 0 0
|
| 49 |
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117.4280 126.1900 7.9740 O 0 0 0 0 0
|
| 50 |
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120.4730 126.1240 7.0580 C 0 0 0 0 0
|
| 51 |
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120.5300 125.2970 8.2900 C 0 0 0 0 0
|
| 52 |
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120.5710 126.3490 9.3840 C 0 0 0 0 0
|
| 53 |
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117.5420 127.1520 5.9500 N 0 0 0 0 0
|
| 54 |
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116.2140 126.6790 5.5720 C 0 0 0 0 0
|
| 55 |
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116.4210 125.3750 4.7960 C 0 0 0 0 0
|
| 56 |
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117.4240 125.2040 4.0890 O 0 0 0 0 0
|
| 57 |
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115.4850 127.7040 4.7090 C 0 0 0 0 0
|
| 58 |
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114.9600 128.8900 5.4990 C 0 0 0 0 0
|
| 59 |
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114.1880 129.8270 4.6140 C 0 0 0 0 0
|
| 60 |
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113.4870 130.8830 5.4200 C 0 0 0 0 0
|
| 61 |
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112.8910 131.9130 4.5340 N 0 3 0 0 0
|
| 62 |
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115.5080 124.4340 4.9770 N 0 0 0 0 0
|
| 63 |
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115.6100 123.1650 4.2790 C 0 0 0 0 0
|
| 64 |
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114.7350 123.2050 3.0280 C 0 0 0 0 0
|
| 65 |
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115.1790 122.0370 5.2050 C 0 0 0 0 0
|
| 66 |
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115.9040 122.0600 6.5450 C 0 0 0 0 0
|
| 67 |
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115.6260 120.7920 7.3260 C 0 0 0 0 0
|
| 68 |
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116.5190 120.6770 8.5530 C 0 0 0 0 0
|
| 69 |
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116.3350 119.3590 9.2390 N 0 3 0 0 0
|
| 70 |
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123.5770 140.6404 20.2151 H 0 0 0 0 0
|
| 71 |
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122.7226 142.0548 19.9150 H 0 0 0 0 0
|
| 72 |
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122.0824 141.4121 17.8627 H 0 0 0 0 0
|
| 73 |
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123.8967 140.5362 16.3872 H 0 0 0 0 0
|
| 74 |
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124.7017 139.7785 17.6592 H 0 0 0 0 0
|
| 75 |
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124.4184 142.8114 17.2181 H 0 0 0 0 0
|
| 76 |
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125.8759 141.9434 17.4511 H 0 0 0 0 0
|
| 77 |
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125.5125 141.6841 19.8340 H 0 0 0 0 0
|
| 78 |
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124.6515 143.1386 19.6103 H 0 0 0 0 0
|
| 79 |
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119.9821 137.7245 18.6261 H 0 0 0 0 0
|
| 80 |
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118.6246 137.4813 16.5680 H 0 0 0 0 0
|
| 81 |
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119.9913 137.5999 15.5455 H 0 0 0 0 0
|
| 82 |
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118.6599 139.8741 17.0947 H 0 0 0 0 0
|
| 83 |
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118.9267 139.8100 15.4299 H 0 0 0 0 0
|
| 84 |
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121.3861 139.9409 15.6713 H 0 0 0 0 0
|
| 85 |
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120.8265 141.0381 16.8361 H 0 0 0 0 0
|
| 86 |
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122.3934 134.1435 18.0315 H 0 0 0 0 0
|
| 87 |
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120.5627 133.1103 19.3211 H 0 0 0 0 0
|
| 88 |
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120.5909 132.1552 17.9279 H 0 0 0 0 0
|
| 89 |
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118.2913 133.2929 18.3728 H 0 0 0 0 0
|
| 90 |
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118.8789 133.5303 16.7958 H 0 0 0 0 0
|
| 91 |
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118.5823 135.8309 17.5783 H 0 0 0 0 0
|
| 92 |
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119.0879 135.4704 19.1551 H 0 0 0 0 0
|
| 93 |
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122.6748 132.2345 16.5471 H 0 0 0 0 0
|
| 94 |
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122.9486 133.2242 13.8698 H 0 0 0 0 0
|
| 95 |
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124.3743 131.4297 14.8117 H 0 0 0 0 0
|
| 96 |
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122.9627 130.3478 14.8996 H 0 0 0 0 0
|
| 97 |
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123.5758 130.8847 13.3163 H 0 0 0 0 0
|
| 98 |
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121.7360 133.0230 12.0511 H 0 0 0 0 0
|
| 99 |
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118.8760 132.3022 12.3208 H 0 0 0 0 0
|
| 100 |
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120.1739 132.6191 9.7122 H 0 0 0 0 0
|
| 101 |
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120.0730 134.0828 10.8944 H 0 0 0 0 0
|
| 102 |
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117.8261 132.6190 9.5359 H 0 0 0 0 0
|
| 103 |
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117.2577 133.2436 11.8548 H 0 0 0 0 0
|
| 104 |
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117.8179 134.9058 11.5474 H 0 0 0 0 0
|
| 105 |
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116.4036 134.2670 10.6741 H 0 0 0 0 0
|
| 106 |
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118.9965 135.4409 9.3723 H 0 0 0 0 0
|
| 107 |
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119.1760 134.1802 8.1275 H 0 0 0 0 0
|
| 108 |
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117.5682 134.8582 8.4827 H 0 0 0 0 0
|
| 109 |
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120.1412 128.0937 11.2068 H 0 0 0 0 0
|
| 110 |
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118.3310 127.3303 12.6884 H 0 0 0 0 0
|
| 111 |
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117.6815 126.8604 11.1932 H 0 0 0 0 0
|
| 112 |
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116.1846 128.5884 12.6061 H 0 0 0 0 0
|
| 113 |
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116.3568 128.9570 10.9440 H 0 0 0 0 0
|
| 114 |
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117.2102 130.9859 11.9255 H 0 0 0 0 0
|
| 115 |
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117.8569 130.1836 13.2870 H 0 0 0 0 0
|
| 116 |
+
119.6774 128.1744 6.8639 H 0 0 0 0 0
|
| 117 |
+
121.4527 126.5047 6.7694 H 0 0 0 0 0
|
| 118 |
+
120.1481 125.5510 6.1895 H 0 0 0 0 0
|
| 119 |
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121.3843 124.6204 8.3133 H 0 0 0 0 0
|
| 120 |
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119.6881 124.6113 8.3856 H 0 0 0 0 0
|
| 121 |
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120.2857 125.9619 10.3622 H 0 0 0 0 0
|
| 122 |
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121.5731 126.7352 9.5704 H 0 0 0 0 0
|
| 123 |
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118.0704 127.7496 5.3143 H 0 0 0 0 0
|
| 124 |
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115.5971 126.5218 6.4568 H 0 0 0 0 0
|
| 125 |
+
114.6283 127.2042 4.2569 H 0 0 0 0 0
|
| 126 |
+
116.1976 128.0850 3.9774 H 0 0 0 0 0
|
| 127 |
+
115.8064 129.4288 5.9249 H 0 0 0 0 0
|
| 128 |
+
114.2969 128.5226 6.2822 H 0 0 0 0 0
|
| 129 |
+
113.4397 129.2523 4.0683 H 0 0 0 0 0
|
| 130 |
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114.8849 130.3152 3.9328 H 0 0 0 0 0
|
| 131 |
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114.2121 131.3622 6.0778 H 0 0 0 0 0
|
| 132 |
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112.6911 130.4134 5.9980 H 0 0 0 0 0
|
| 133 |
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112.4214 132.6180 5.1022 H 0 0 0 0 0
|
| 134 |
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113.6279 132.3538 3.9835 H 0 0 0 0 0
|
| 135 |
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112.2154 131.4728 3.9094 H 0 0 0 0 0
|
| 136 |
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114.7271 124.6015 5.6114 H 0 0 0 0 0
|
| 137 |
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116.6425 122.9878 3.9780 H 0 0 0 0 0
|
| 138 |
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113.6987 123.3811 3.3165 H 0 0 0 0 0
|
| 139 |
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115.0735 124.0095 2.3750 H 0 0 0 0 0
|
| 140 |
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114.8105 122.2529 2.5028 H 0 0 0 0 0
|
| 141 |
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115.4173 121.0936 4.7137 H 0 0 0 0 0
|
| 142 |
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114.1134 122.1560 5.4010 H 0 0 0 0 0
|
| 143 |
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115.5503 122.9142 7.1224 H 0 0 0 0 0
|
| 144 |
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116.9763 122.1346 6.3642 H 0 0 0 0 0
|
| 145 |
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115.8242 119.9392 6.6767 H 0 0 0 0 0
|
| 146 |
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114.5882 120.8148 7.6584 H 0 0 0 0 0
|
| 147 |
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116.2534 121.4711 9.2508 H 0 0 0 0 0
|
| 148 |
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117.5581 120.7601 8.2346 H 0 0 0 0 0
|
| 149 |
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116.9456 119.3135 10.0548 H 0 0 0 0 0
|
| 150 |
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115.3634 119.2635 9.5343 H 0 0 0 0 0
|
| 151 |
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116.5711 118.6053 8.5936 H 0 0 0 0 0
|
| 152 |
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1 2 1 0 0 0
|
| 153 |
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1 7 1 0 0 0
|
| 154 |
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2 3 1 0 0 0
|
| 155 |
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2 5 1 0 0 0
|
| 156 |
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3 4 2 0 0 0
|
| 157 |
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3 8 1 0 0 0
|
| 158 |
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5 6 1 0 0 0
|
| 159 |
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6 7 1 0 0 0
|
| 160 |
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8 9 1 0 0 0
|
| 161 |
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8 14 1 0 0 0
|
| 162 |
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9 10 1 0 0 0
|
| 163 |
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9 12 1 0 0 0
|
| 164 |
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10 11 2 0 0 0
|
| 165 |
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10 15 1 0 0 0
|
| 166 |
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12 13 1 0 0 0
|
| 167 |
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13 14 1 0 0 0
|
| 168 |
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15 16 1 0 0 0
|
| 169 |
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15 21 1 0 0 0
|
| 170 |
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16 17 1 0 0 0
|
| 171 |
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16 19 1 0 0 0
|
| 172 |
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17 18 2 0 0 0
|
| 173 |
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17 22 1 0 0 0
|
| 174 |
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19 20 1 0 0 0
|
| 175 |
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20 21 1 0 0 0
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| 176 |
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22 23 1 0 0 0
|
| 177 |
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23 24 1 0 0 0
|
| 178 |
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23 26 1 0 0 0
|
| 179 |
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24 25 2 0 0 0
|
| 180 |
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24 27 1 0 0 0
|
| 181 |
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27 28 1 0 0 0
|
| 182 |
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28 29 1 0 0 0
|
| 183 |
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28 31 1 0 0 0
|
| 184 |
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29 30 2 0 0 0
|
| 185 |
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29 35 1 0 0 0
|
| 186 |
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31 32 1 0 0 0
|
| 187 |
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32 33 1 0 0 0
|
| 188 |
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32 34 1 0 0 0
|
| 189 |
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35 36 1 0 0 0
|
| 190 |
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35 41 1 0 0 0
|
| 191 |
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36 37 1 0 0 0
|
| 192 |
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36 39 1 0 0 0
|
| 193 |
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37 38 2 0 0 0
|
| 194 |
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37 42 1 0 0 0
|
| 195 |
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39 40 1 0 0 0
|
| 196 |
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40 41 1 0 0 0
|
| 197 |
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42 43 1 0 0 0
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| 198 |
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42 48 1 0 0 0
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| 199 |
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43 44 1 0 0 0
|
| 200 |
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43 46 1 0 0 0
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| 201 |
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44 45 2 0 0 0
|
| 202 |
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44 49 1 0 0 0
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| 203 |
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46 47 1 0 0 0
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| 204 |
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47 48 1 0 0 0
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| 205 |
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49 50 1 0 0 0
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| 206 |
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50 51 1 0 0 0
|
| 207 |
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50 53 1 0 0 0
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| 208 |
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51 52 2 0 0 0
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| 209 |
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51 58 1 0 0 0
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| 210 |
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53 54 1 0 0 0
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| 211 |
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54 55 1 0 0 0
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| 212 |
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55 56 1 0 0 0
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| 213 |
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56 57 1 0 0 0
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| 214 |
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58 59 1 0 0 0
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59 60 1 0 0 0
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61 62 1 0 0 0
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63 64 1 0 0 0
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| 220 |
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64 65 1 0 0 0
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1 66 1 0 0 0
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1 67 1 0 0 0
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| 223 |
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2 68 1 0 0 0
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5 69 1 0 0 0
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5 70 1 0 0 0
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| 226 |
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6 71 1 0 0 0
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| 227 |
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6 72 1 0 0 0
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| 228 |
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7 73 1 0 0 0
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| 229 |
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7 74 1 0 0 0
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| 230 |
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9 75 1 0 0 0
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| 231 |
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12 76 1 0 0 0
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| 232 |
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12 77 1 0 0 0
|
| 233 |
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13 78 1 0 0 0
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| 234 |
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13 79 1 0 0 0
|
| 235 |
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14 80 1 0 0 0
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| 236 |
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14 81 1 0 0 0
|
| 237 |
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16 82 1 0 0 0
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| 238 |
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19 83 1 0 0 0
|
| 239 |
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19 84 1 0 0 0
|
| 240 |
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20 85 1 0 0 0
|
| 241 |
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20 86 1 0 0 0
|
| 242 |
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21 87 1 0 0 0
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| 243 |
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21 88 1 0 0 0
|
| 244 |
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22 89 1 0 0 0
|
| 245 |
+
23 90 1 0 0 0
|
| 246 |
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26 91 1 0 0 0
|
| 247 |
+
26 92 1 0 0 0
|
| 248 |
+
26 93 1 0 0 0
|
| 249 |
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27 94 1 0 0 0
|
| 250 |
+
28 95 1 0 0 0
|
| 251 |
+
31 96 1 0 0 0
|
| 252 |
+
31 97 1 0 0 0
|
| 253 |
+
32 98 1 0 0 0
|
| 254 |
+
33 99 1 0 0 0
|
| 255 |
+
33100 1 0 0 0
|
| 256 |
+
33101 1 0 0 0
|
| 257 |
+
34102 1 0 0 0
|
| 258 |
+
34103 1 0 0 0
|
| 259 |
+
34104 1 0 0 0
|
| 260 |
+
36105 1 0 0 0
|
| 261 |
+
39106 1 0 0 0
|
| 262 |
+
39107 1 0 0 0
|
| 263 |
+
40108 1 0 0 0
|
| 264 |
+
40109 1 0 0 0
|
| 265 |
+
41110 1 0 0 0
|
| 266 |
+
41111 1 0 0 0
|
| 267 |
+
43112 1 0 0 0
|
| 268 |
+
46113 1 0 0 0
|
| 269 |
+
46114 1 0 0 0
|
| 270 |
+
47115 1 0 0 0
|
| 271 |
+
47116 1 0 0 0
|
| 272 |
+
48117 1 0 0 0
|
| 273 |
+
48118 1 0 0 0
|
| 274 |
+
49119 1 0 0 0
|
| 275 |
+
50120 1 0 0 0
|
| 276 |
+
53121 1 0 0 0
|
| 277 |
+
53122 1 0 0 0
|
| 278 |
+
54123 1 0 0 0
|
| 279 |
+
54124 1 0 0 0
|
| 280 |
+
55125 1 0 0 0
|
| 281 |
+
55126 1 0 0 0
|
| 282 |
+
56127 1 0 0 0
|
| 283 |
+
56128 1 0 0 0
|
| 284 |
+
57129 1 0 0 0
|
| 285 |
+
57130 1 0 0 0
|
| 286 |
+
57131 1 0 0 0
|
| 287 |
+
58132 1 0 0 0
|
| 288 |
+
59133 1 0 0 0
|
| 289 |
+
60134 1 0 0 0
|
| 290 |
+
60135 1 0 0 0
|
| 291 |
+
60136 1 0 0 0
|
| 292 |
+
61137 1 0 0 0
|
| 293 |
+
61138 1 0 0 0
|
| 294 |
+
62139 1 0 0 0
|
| 295 |
+
62140 1 0 0 0
|
| 296 |
+
63141 1 0 0 0
|
| 297 |
+
63142 1 0 0 0
|
| 298 |
+
64143 1 0 0 0
|
| 299 |
+
64144 1 0 0 0
|
| 300 |
+
65145 1 0 0 0
|
| 301 |
+
65146 1 0 0 0
|
| 302 |
+
65147 1 0 0 0
|
| 303 |
+
M END
|
| 304 |
+
$$$$
|
1cka/1cka_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
@@ -0,0 +1,485 @@
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| 1 |
+
REMARK 1 CREATED WITH OPENMM 8.0, 2023-02-20
|
| 2 |
+
ATOM 1 N ALA A 1 95.554 126.842 20.495 1.00 0.00 N
|
| 3 |
+
ATOM 2 CA ALA A 1 96.449 127.757 19.792 1.00 0.00 C
|
| 4 |
+
ATOM 3 C ALA A 1 97.762 127.933 20.552 1.00 0.00 C
|
| 5 |
+
ATOM 4 CB ALA A 1 95.773 129.110 19.586 1.00 0.00 C
|
| 6 |
+
ATOM 5 O ALA A 1 97.758 128.187 21.759 1.00 0.00 O
|
| 7 |
+
ATOM 6 N GLU A 2 98.913 127.709 19.886 1.00 0.00 N
|
| 8 |
+
ATOM 7 CA GLU A 2 100.252 127.893 20.438 1.00 0.00 C
|
| 9 |
+
ATOM 8 C GLU A 2 100.803 129.275 20.099 1.00 0.00 C
|
| 10 |
+
ATOM 9 CB GLU A 2 101.200 126.807 19.924 1.00 0.00 C
|
| 11 |
+
ATOM 10 O GLU A 2 100.693 129.730 18.959 1.00 0.00 O
|
| 12 |
+
ATOM 11 CG GLU A 2 102.546 126.780 20.633 1.00 0.00 C
|
| 13 |
+
ATOM 12 CD GLU A 2 103.407 125.590 20.241 1.00 0.00 C
|
| 14 |
+
ATOM 13 OE1 GLU A 2 103.010 124.827 19.332 1.00 0.00 O
|
| 15 |
+
ATOM 14 OE2 GLU A 2 104.486 125.417 20.850 1.00 0.00 O
|
| 16 |
+
ATOM 15 N TYR A 3 101.333 129.979 21.144 1.00 0.00 N
|
| 17 |
+
ATOM 16 CA TYR A 3 101.905 131.313 20.996 1.00 0.00 C
|
| 18 |
+
ATOM 17 C TYR A 3 103.373 131.326 21.406 1.00 0.00 C
|
| 19 |
+
ATOM 18 CB TYR A 3 101.121 132.329 21.832 1.00 0.00 C
|
| 20 |
+
ATOM 19 O TYR A 3 103.785 130.565 22.285 1.00 0.00 O
|
| 21 |
+
ATOM 20 CG TYR A 3 99.735 132.609 21.303 1.00 0.00 C
|
| 22 |
+
ATOM 21 CD1 TYR A 3 99.509 133.644 20.398 1.00 0.00 C
|
| 23 |
+
ATOM 22 CD2 TYR A 3 98.649 131.841 21.708 1.00 0.00 C
|
| 24 |
+
ATOM 23 CE1 TYR A 3 98.234 133.906 19.910 1.00 0.00 C
|
| 25 |
+
ATOM 24 CE2 TYR A 3 97.369 132.096 21.227 1.00 0.00 C
|
| 26 |
+
ATOM 25 OH TYR A 3 95.906 133.384 19.849 1.00 0.00 O
|
| 27 |
+
ATOM 26 CZ TYR A 3 97.172 133.128 20.329 1.00 0.00 C
|
| 28 |
+
ATOM 27 N VAL A 4 104.099 132.208 20.837 1.00 0.00 N
|
| 29 |
+
ATOM 28 CA VAL A 4 105.497 132.441 21.183 1.00 0.00 C
|
| 30 |
+
ATOM 29 C VAL A 4 105.754 133.941 21.314 1.00 0.00 C
|
| 31 |
+
ATOM 30 CB VAL A 4 106.452 131.826 20.136 1.00 0.00 C
|
| 32 |
+
ATOM 31 O VAL A 4 105.014 134.755 20.759 1.00 0.00 O
|
| 33 |
+
ATOM 32 CG1 VAL A 4 106.322 130.305 20.114 1.00 0.00 C
|
| 34 |
+
ATOM 33 CG2 VAL A 4 106.171 132.409 18.752 1.00 0.00 C
|
| 35 |
+
ATOM 34 N ARG A 5 106.782 134.295 22.070 1.00 0.00 N
|
| 36 |
+
ATOM 35 CA ARG A 5 107.272 135.663 22.204 1.00 0.00 C
|
| 37 |
+
ATOM 36 C ARG A 5 108.630 135.826 21.529 1.00 0.00 C
|
| 38 |
+
ATOM 37 CB ARG A 5 107.369 136.058 23.680 1.00 0.00 C
|
| 39 |
+
ATOM 38 O ARG A 5 109.528 135.004 21.723 1.00 0.00 O
|
| 40 |
+
ATOM 39 CG ARG A 5 107.751 137.512 23.903 1.00 0.00 C
|
| 41 |
+
ATOM 40 CD ARG A 5 107.691 137.890 25.377 1.00 0.00 C
|
| 42 |
+
ATOM 41 NE ARG A 5 108.631 137.106 26.173 1.00 0.00 N
|
| 43 |
+
ATOM 42 NH1 ARG A 5 109.884 138.921 26.860 1.00 0.00 N
|
| 44 |
+
ATOM 43 NH2 ARG A 5 110.444 136.808 27.551 1.00 0.00 N
|
| 45 |
+
ATOM 44 CZ ARG A 5 109.651 137.613 26.860 1.00 0.00 C
|
| 46 |
+
ATOM 45 N ALA A 6 108.778 136.901 20.772 1.00 0.00 N
|
| 47 |
+
ATOM 46 CA ALA A 6 110.027 137.180 20.068 1.00 0.00 C
|
| 48 |
+
ATOM 47 C ALA A 6 111.125 137.594 21.043 1.00 0.00 C
|
| 49 |
+
ATOM 48 CB ALA A 6 109.815 138.266 19.017 1.00 0.00 C
|
| 50 |
+
ATOM 49 O ALA A 6 110.912 138.456 21.898 1.00 0.00 O
|
| 51 |
+
ATOM 50 N LEU A 7 112.330 136.957 20.896 1.00 0.00 N
|
| 52 |
+
ATOM 51 CA LEU A 7 113.483 137.243 21.743 1.00 0.00 C
|
| 53 |
+
ATOM 52 C LEU A 7 114.372 138.309 21.111 1.00 0.00 C
|
| 54 |
+
ATOM 53 CB LEU A 7 114.293 135.968 21.992 1.00 0.00 C
|
| 55 |
+
ATOM 54 O LEU A 7 115.114 139.000 21.812 1.00 0.00 O
|
| 56 |
+
ATOM 55 CG LEU A 7 113.602 134.871 22.802 1.00 0.00 C
|
| 57 |
+
ATOM 56 CD1 LEU A 7 114.439 133.598 22.794 1.00 0.00 C
|
| 58 |
+
ATOM 57 CD2 LEU A 7 113.347 135.341 24.231 1.00 0.00 C
|
| 59 |
+
ATOM 58 N PHE A 8 114.283 138.345 19.750 1.00 0.00 N
|
| 60 |
+
ATOM 59 CA PHE A 8 115.097 139.255 18.952 1.00 0.00 C
|
| 61 |
+
ATOM 60 C PHE A 8 114.274 139.872 17.826 1.00 0.00 C
|
| 62 |
+
ATOM 61 CB PHE A 8 116.312 138.524 18.373 1.00 0.00 C
|
| 63 |
+
ATOM 62 O PHE A 8 113.229 139.338 17.450 1.00 0.00 O
|
| 64 |
+
ATOM 63 CG PHE A 8 117.148 137.821 19.409 1.00 0.00 C
|
| 65 |
+
ATOM 64 CD1 PHE A 8 117.989 138.541 20.249 1.00 0.00 C
|
| 66 |
+
ATOM 65 CD2 PHE A 8 117.092 136.440 19.543 1.00 0.00 C
|
| 67 |
+
ATOM 66 CE1 PHE A 8 118.763 137.892 21.209 1.00 0.00 C
|
| 68 |
+
ATOM 67 CE2 PHE A 8 117.862 135.785 20.500 1.00 0.00 C
|
| 69 |
+
ATOM 68 CZ PHE A 8 118.698 136.513 21.331 1.00 0.00 C
|
| 70 |
+
ATOM 69 N ASP A 9 114.726 140.975 17.365 1.00 0.00 N
|
| 71 |
+
ATOM 70 CA ASP A 9 114.204 141.461 16.091 1.00 0.00 C
|
| 72 |
+
ATOM 71 C ASP A 9 114.553 140.505 14.953 1.00 0.00 C
|
| 73 |
+
ATOM 72 CB ASP A 9 114.747 142.860 15.789 1.00 0.00 C
|
| 74 |
+
ATOM 73 O ASP A 9 115.632 139.908 14.946 1.00 0.00 O
|
| 75 |
+
ATOM 74 CG ASP A 9 114.202 143.923 16.725 1.00 0.00 C
|
| 76 |
+
ATOM 75 OD1 ASP A 9 113.295 143.620 17.530 1.00 0.00 O
|
| 77 |
+
ATOM 76 OD2 ASP A 9 114.682 145.076 16.656 1.00 0.00 O
|
| 78 |
+
ATOM 77 N PHE A 10 113.613 140.419 14.062 1.00 0.00 N
|
| 79 |
+
ATOM 78 CA PHE A 10 113.835 139.681 12.824 1.00 0.00 C
|
| 80 |
+
ATOM 79 C PHE A 10 113.256 140.435 11.633 1.00 0.00 C
|
| 81 |
+
ATOM 80 CB PHE A 10 113.215 138.283 12.913 1.00 0.00 C
|
| 82 |
+
ATOM 81 O PHE A 10 112.045 140.656 11.562 1.00 0.00 O
|
| 83 |
+
ATOM 82 CG PHE A 10 113.387 137.462 11.663 1.00 0.00 C
|
| 84 |
+
ATOM 83 CD1 PHE A 10 114.654 137.117 11.211 1.00 0.00 C
|
| 85 |
+
ATOM 84 CD2 PHE A 10 112.280 137.035 10.941 1.00 0.00 C
|
| 86 |
+
ATOM 85 CE1 PHE A 10 114.817 136.358 10.054 1.00 0.00 C
|
| 87 |
+
ATOM 86 CE2 PHE A 10 112.435 136.275 9.785 1.00 0.00 C
|
| 88 |
+
ATOM 87 CZ PHE A 10 113.704 135.939 9.342 1.00 0.00 C
|
| 89 |
+
ATOM 88 N ASN A 11 114.139 140.826 10.638 1.00 0.00 N
|
| 90 |
+
ATOM 89 CA ASN A 11 113.706 141.682 9.539 1.00 0.00 C
|
| 91 |
+
ATOM 90 C ASN A 11 113.257 140.860 8.333 1.00 0.00 C
|
| 92 |
+
ATOM 91 CB ASN A 11 114.821 142.649 9.138 1.00 0.00 C
|
| 93 |
+
ATOM 92 O ASN A 11 112.716 141.407 7.371 1.00 0.00 O
|
| 94 |
+
ATOM 93 CG ASN A 11 115.102 143.690 10.204 1.00 0.00 C
|
| 95 |
+
ATOM 94 ND2 ASN A 11 116.364 144.074 10.340 1.00 0.00 N
|
| 96 |
+
ATOM 95 OD1 ASN A 11 114.190 144.145 10.900 1.00 0.00 O
|
| 97 |
+
ATOM 96 N GLY A 12 113.490 139.494 8.462 1.00 0.00 N
|
| 98 |
+
ATOM 97 CA GLY A 12 113.239 138.654 7.301 1.00 0.00 C
|
| 99 |
+
ATOM 98 C GLY A 12 114.407 138.608 6.334 1.00 0.00 C
|
| 100 |
+
ATOM 99 O GLY A 12 115.210 139.542 6.278 1.00 0.00 O
|
| 101 |
+
ATOM 100 N ASN A 13 114.577 137.476 5.593 1.00 0.00 N
|
| 102 |
+
ATOM 101 CA ASN A 13 115.616 137.256 4.593 1.00 0.00 C
|
| 103 |
+
ATOM 102 C ASN A 13 115.025 137.112 3.193 1.00 0.00 C
|
| 104 |
+
ATOM 103 CB ASN A 13 116.450 136.023 4.948 1.00 0.00 C
|
| 105 |
+
ATOM 104 O ASN A 13 115.732 137.272 2.196 1.00 0.00 O
|
| 106 |
+
ATOM 105 CG ASN A 13 117.209 136.186 6.250 1.00 0.00 C
|
| 107 |
+
ATOM 106 ND2 ASN A 13 117.384 135.087 6.975 1.00 0.00 N
|
| 108 |
+
ATOM 107 OD1 ASN A 13 117.633 137.289 6.601 1.00 0.00 O
|
| 109 |
+
ATOM 108 N ASP A 14 113.787 136.778 3.115 1.00 0.00 N
|
| 110 |
+
ATOM 109 CA ASP A 14 113.045 136.648 1.865 1.00 0.00 C
|
| 111 |
+
ATOM 110 C ASP A 14 111.564 136.960 2.069 1.00 0.00 C
|
| 112 |
+
ATOM 111 CB ASP A 14 113.210 135.242 1.286 1.00 0.00 C
|
| 113 |
+
ATOM 112 O ASP A 14 111.112 137.135 3.202 1.00 0.00 O
|
| 114 |
+
ATOM 113 CG ASP A 14 112.670 134.156 2.200 1.00 0.00 C
|
| 115 |
+
ATOM 114 OD1 ASP A 14 111.720 134.421 2.967 1.00 0.00 O
|
| 116 |
+
ATOM 115 OD2 ASP A 14 113.203 133.026 2.156 1.00 0.00 O
|
| 117 |
+
ATOM 116 N GLU A 15 110.935 137.044 0.948 1.00 0.00 N
|
| 118 |
+
ATOM 117 CA GLU A 15 109.538 137.471 0.941 1.00 0.00 C
|
| 119 |
+
ATOM 118 C GLU A 15 108.670 136.533 1.776 1.00 0.00 C
|
| 120 |
+
ATOM 119 CB GLU A 15 109.004 137.544 -0.492 1.00 0.00 C
|
| 121 |
+
ATOM 120 O GLU A 15 107.601 136.924 2.248 1.00 0.00 O
|
| 122 |
+
ATOM 121 CG GLU A 15 109.576 138.698 -1.302 1.00 0.00 C
|
| 123 |
+
ATOM 122 CD GLU A 15 108.932 138.845 -2.672 1.00 0.00 C
|
| 124 |
+
ATOM 123 OE1 GLU A 15 108.052 138.027 -3.020 1.00 0.00 O
|
| 125 |
+
ATOM 124 OE2 GLU A 15 109.312 139.787 -3.403 1.00 0.00 O
|
| 126 |
+
ATOM 125 N GLU A 16 109.053 135.320 2.050 1.00 0.00 N
|
| 127 |
+
ATOM 126 CA GLU A 16 108.234 134.345 2.766 1.00 0.00 C
|
| 128 |
+
ATOM 127 C GLU A 16 108.360 134.522 4.277 1.00 0.00 C
|
| 129 |
+
ATOM 128 CB GLU A 16 108.626 132.919 2.370 1.00 0.00 C
|
| 130 |
+
ATOM 129 O GLU A 16 107.597 133.928 5.042 1.00 0.00 O
|
| 131 |
+
ATOM 130 CG GLU A 16 108.317 132.578 0.918 1.00 0.00 C
|
| 132 |
+
ATOM 131 CD GLU A 16 108.691 131.152 0.545 1.00 0.00 C
|
| 133 |
+
ATOM 132 OE1 GLU A 16 109.179 130.404 1.421 1.00 0.00 O
|
| 134 |
+
ATOM 133 OE2 GLU A 16 108.495 130.781 -0.634 1.00 0.00 O
|
| 135 |
+
ATOM 134 N ASP A 17 109.283 135.341 4.709 1.00 0.00 N
|
| 136 |
+
ATOM 135 CA ASP A 17 109.536 135.520 6.136 1.00 0.00 C
|
| 137 |
+
ATOM 136 C ASP A 17 108.556 136.519 6.747 1.00 0.00 C
|
| 138 |
+
ATOM 137 CB ASP A 17 110.975 135.982 6.373 1.00 0.00 C
|
| 139 |
+
ATOM 138 O ASP A 17 108.096 137.439 6.067 1.00 0.00 O
|
| 140 |
+
ATOM 139 CG ASP A 17 112.004 134.922 6.019 1.00 0.00 C
|
| 141 |
+
ATOM 140 OD1 ASP A 17 111.636 133.734 5.886 1.00 0.00 O
|
| 142 |
+
ATOM 141 OD2 ASP A 17 113.193 135.277 5.874 1.00 0.00 O
|
| 143 |
+
ATOM 142 N LEU A 18 108.189 136.323 7.907 1.00 0.00 N
|
| 144 |
+
ATOM 143 CA LEU A 18 107.438 137.275 8.716 1.00 0.00 C
|
| 145 |
+
ATOM 144 C LEU A 18 108.373 138.097 9.597 1.00 0.00 C
|
| 146 |
+
ATOM 145 CB LEU A 18 106.409 136.545 9.585 1.00 0.00 C
|
| 147 |
+
ATOM 146 O LEU A 18 108.984 137.564 10.527 1.00 0.00 O
|
| 148 |
+
ATOM 147 CG LEU A 18 105.517 137.426 10.462 1.00 0.00 C
|
| 149 |
+
ATOM 148 CD1 LEU A 18 104.628 138.311 9.594 1.00 0.00 C
|
| 150 |
+
ATOM 149 CD2 LEU A 18 104.674 136.567 11.400 1.00 0.00 C
|
| 151 |
+
ATOM 150 N PRO A 19 108.547 139.378 9.260 1.00 0.00 N
|
| 152 |
+
ATOM 151 CA PRO A 19 109.329 140.219 10.170 1.00 0.00 C
|
| 153 |
+
ATOM 152 C PRO A 19 108.623 140.460 11.503 1.00 0.00 C
|
| 154 |
+
ATOM 153 CB PRO A 19 109.488 141.527 9.392 1.00 0.00 C
|
| 155 |
+
ATOM 154 O PRO A 19 107.391 140.505 11.554 1.00 0.00 O
|
| 156 |
+
ATOM 155 CG PRO A 19 109.168 141.171 7.976 1.00 0.00 C
|
| 157 |
+
ATOM 156 CD PRO A 19 108.231 139.997 7.980 1.00 0.00 C
|
| 158 |
+
ATOM 157 N PHE A 20 109.383 140.618 12.510 1.00 0.00 N
|
| 159 |
+
ATOM 158 CA PHE A 20 108.837 140.935 13.825 1.00 0.00 C
|
| 160 |
+
ATOM 159 C PHE A 20 109.872 141.652 14.683 1.00 0.00 C
|
| 161 |
+
ATOM 160 CB PHE A 20 108.360 139.662 14.531 1.00 0.00 C
|
| 162 |
+
ATOM 161 O PHE A 20 111.054 141.687 14.337 1.00 0.00 O
|
| 163 |
+
ATOM 162 CG PHE A 20 109.420 138.601 14.653 1.00 0.00 C
|
| 164 |
+
ATOM 163 CD1 PHE A 20 109.480 137.551 13.745 1.00 0.00 C
|
| 165 |
+
ATOM 164 CD2 PHE A 20 110.358 138.655 15.675 1.00 0.00 C
|
| 166 |
+
ATOM 165 CE1 PHE A 20 110.460 136.567 13.855 1.00 0.00 C
|
| 167 |
+
ATOM 166 CE2 PHE A 20 111.340 137.676 15.792 1.00 0.00 C
|
| 168 |
+
ATOM 167 CZ PHE A 20 111.390 136.633 14.882 1.00 0.00 C
|
| 169 |
+
ATOM 168 N LYS A 21 109.396 142.259 15.831 1.00 0.00 N
|
| 170 |
+
ATOM 169 CA LYS A 21 110.235 142.955 16.802 1.00 0.00 C
|
| 171 |
+
ATOM 170 C LYS A 21 110.327 142.174 18.110 1.00 0.00 C
|
| 172 |
+
ATOM 171 CB LYS A 21 109.697 144.361 17.068 1.00 0.00 C
|
| 173 |
+
ATOM 172 O LYS A 21 109.406 141.433 18.461 1.00 0.00 O
|
| 174 |
+
ATOM 173 CG LYS A 21 109.622 145.239 15.827 1.00 0.00 C
|
| 175 |
+
ATOM 174 CD LYS A 21 111.006 145.531 15.263 1.00 0.00 C
|
| 176 |
+
ATOM 175 CE LYS A 21 110.955 146.587 14.167 1.00 0.00 C
|
| 177 |
+
ATOM 176 NZ LYS A 21 112.306 146.851 13.588 1.00 0.00 N
|
| 178 |
+
ATOM 177 N LYS A 22 111.420 142.421 18.781 1.00 0.00 N
|
| 179 |
+
ATOM 178 CA LYS A 22 111.530 141.828 20.110 1.00 0.00 C
|
| 180 |
+
ATOM 179 C LYS A 22 110.292 142.125 20.950 1.00 0.00 C
|
| 181 |
+
ATOM 180 CB LYS A 22 112.783 142.338 20.824 1.00 0.00 C
|
| 182 |
+
ATOM 181 O LYS A 22 109.840 143.270 21.015 1.00 0.00 O
|
| 183 |
+
ATOM 182 CG LYS A 22 113.005 141.725 22.199 1.00 0.00 C
|
| 184 |
+
ATOM 183 CD LYS A 22 114.251 142.289 22.868 1.00 0.00 C
|
| 185 |
+
ATOM 184 CE LYS A 22 114.446 141.716 24.265 1.00 0.00 C
|
| 186 |
+
ATOM 185 NZ LYS A 22 115.671 142.259 24.922 1.00 0.00 N
|
| 187 |
+
ATOM 186 N GLY A 23 109.752 141.082 21.505 1.00 0.00 N
|
| 188 |
+
ATOM 187 CA GLY A 23 108.604 141.262 22.381 1.00 0.00 C
|
| 189 |
+
ATOM 188 C GLY A 23 107.280 140.982 21.694 1.00 0.00 C
|
| 190 |
+
ATOM 189 O GLY A 23 106.255 140.811 22.357 1.00 0.00 O
|
| 191 |
+
ATOM 190 N ASP A 24 107.273 141.016 20.354 1.00 0.00 N
|
| 192 |
+
ATOM 191 CA ASP A 24 106.049 140.674 19.637 1.00 0.00 C
|
| 193 |
+
ATOM 192 C ASP A 24 105.559 139.280 20.022 1.00 0.00 C
|
| 194 |
+
ATOM 193 CB ASP A 24 106.271 140.755 18.125 1.00 0.00 C
|
| 195 |
+
ATOM 194 O ASP A 24 106.364 138.375 20.250 1.00 0.00 O
|
| 196 |
+
ATOM 195 CG ASP A 24 106.286 142.181 17.604 1.00 0.00 C
|
| 197 |
+
ATOM 196 OD1 ASP A 24 106.103 143.124 18.403 1.00 0.00 O
|
| 198 |
+
ATOM 197 OD2 ASP A 24 106.481 142.362 16.383 1.00 0.00 O
|
| 199 |
+
ATOM 198 N ILE A 25 104.331 139.107 20.183 1.00 0.00 N
|
| 200 |
+
ATOM 199 CA ILE A 25 103.685 137.814 20.382 1.00 0.00 C
|
| 201 |
+
ATOM 200 C ILE A 25 103.159 137.289 19.048 1.00 0.00 C
|
| 202 |
+
ATOM 201 CB ILE A 25 102.536 137.909 21.410 1.00 0.00 C
|
| 203 |
+
ATOM 202 O ILE A 25 102.430 137.989 18.341 1.00 0.00 O
|
| 204 |
+
ATOM 203 CG1 ILE A 25 103.043 138.520 22.722 1.00 0.00 C
|
| 205 |
+
ATOM 204 CG2 ILE A 25 101.913 136.531 21.654 1.00 0.00 C
|
| 206 |
+
ATOM 205 CD1 ILE A 25 104.179 137.741 23.370 1.00 0.00 C
|
| 207 |
+
ATOM 206 N LEU A 26 103.471 136.099 18.684 1.00 0.00 N
|
| 208 |
+
ATOM 207 CA LEU A 26 103.105 135.475 17.417 1.00 0.00 C
|
| 209 |
+
ATOM 208 C LEU A 26 102.311 134.194 17.652 1.00 0.00 C
|
| 210 |
+
ATOM 209 CB LEU A 26 104.356 135.169 16.590 1.00 0.00 C
|
| 211 |
+
ATOM 210 O LEU A 26 102.611 133.432 18.573 1.00 0.00 O
|
| 212 |
+
ATOM 211 CG LEU A 26 105.284 136.350 16.302 1.00 0.00 C
|
| 213 |
+
ATOM 212 CD1 LEU A 26 106.618 135.855 15.753 1.00 0.00 C
|
| 214 |
+
ATOM 213 CD2 LEU A 26 104.627 137.322 15.328 1.00 0.00 C
|
| 215 |
+
ATOM 214 N ARG A 27 101.358 133.896 16.846 1.00 0.00 N
|
| 216 |
+
ATOM 215 CA ARG A 27 100.642 132.624 16.832 1.00 0.00 C
|
| 217 |
+
ATOM 216 C ARG A 27 101.291 131.641 15.863 1.00 0.00 C
|
| 218 |
+
ATOM 217 CB ARG A 27 99.173 132.837 16.458 1.00 0.00 C
|
| 219 |
+
ATOM 218 O ARG A 27 101.514 131.969 14.695 1.00 0.00 O
|
| 220 |
+
ATOM 219 CG ARG A 27 98.333 131.571 16.518 1.00 0.00 C
|
| 221 |
+
ATOM 220 CD ARG A 27 96.876 131.846 16.174 1.00 0.00 C
|
| 222 |
+
ATOM 221 NE ARG A 27 96.128 130.609 15.972 1.00 0.00 N
|
| 223 |
+
ATOM 222 NH1 ARG A 27 94.073 131.521 16.506 1.00 0.00 N
|
| 224 |
+
ATOM 223 NH2 ARG A 27 94.235 129.310 15.924 1.00 0.00 N
|
| 225 |
+
ATOM 224 CZ ARG A 27 94.814 130.482 16.134 1.00 0.00 C
|
| 226 |
+
ATOM 225 N ILE A 28 101.517 130.451 16.312 1.00 0.00 N
|
| 227 |
+
ATOM 226 CA ILE A 28 102.093 129.420 15.455 1.00 0.00 C
|
| 228 |
+
ATOM 227 C ILE A 28 100.982 128.708 14.687 1.00 0.00 C
|
| 229 |
+
ATOM 228 CB ILE A 28 102.918 128.401 16.273 1.00 0.00 C
|
| 230 |
+
ATOM 229 O ILE A 28 100.029 128.204 15.285 1.00 0.00 O
|
| 231 |
+
ATOM 230 CG1 ILE A 28 104.022 129.115 17.060 1.00 0.00 C
|
| 232 |
+
ATOM 231 CG2 ILE A 28 103.506 127.323 15.358 1.00 0.00 C
|
| 233 |
+
ATOM 232 CD1 ILE A 28 104.971 129.930 16.193 1.00 0.00 C
|
| 234 |
+
ATOM 233 N ARG A 29 101.156 128.587 13.342 1.00 0.00 N
|
| 235 |
+
ATOM 234 CA ARG A 29 100.146 128.000 12.468 1.00 0.00 C
|
| 236 |
+
ATOM 235 C ARG A 29 100.528 126.580 12.066 1.00 0.00 C
|
| 237 |
+
ATOM 236 CB ARG A 29 99.948 128.863 11.219 1.00 0.00 C
|
| 238 |
+
ATOM 237 O ARG A 29 99.663 125.710 11.942 1.00 0.00 O
|
| 239 |
+
ATOM 238 CG ARG A 29 99.485 130.280 11.516 1.00 0.00 C
|
| 240 |
+
ATOM 239 CD ARG A 29 98.034 130.314 11.976 1.00 0.00 C
|
| 241 |
+
ATOM 240 NE ARG A 29 97.896 129.866 13.359 1.00 0.00 N
|
| 242 |
+
ATOM 241 NH1 ARG A 29 95.592 130.036 13.401 1.00 0.00 N
|
| 243 |
+
ATOM 242 NH2 ARG A 29 96.728 129.328 15.262 1.00 0.00 N
|
| 244 |
+
ATOM 243 CZ ARG A 29 96.739 129.745 14.004 1.00 0.00 C
|
| 245 |
+
ATOM 244 N ASP A 30 101.839 126.321 11.912 1.00 0.00 N
|
| 246 |
+
ATOM 245 CA ASP A 30 102.364 124.984 11.654 1.00 0.00 C
|
| 247 |
+
ATOM 246 C ASP A 30 103.888 124.964 11.750 1.00 0.00 C
|
| 248 |
+
ATOM 247 CB ASP A 30 101.917 124.489 10.277 1.00 0.00 C
|
| 249 |
+
ATOM 248 O ASP A 30 104.527 126.016 11.795 1.00 0.00 O
|
| 250 |
+
ATOM 249 CG ASP A 30 102.322 125.424 9.151 1.00 0.00 C
|
| 251 |
+
ATOM 250 OD1 ASP A 30 103.519 125.766 9.042 1.00 0.00 O
|
| 252 |
+
ATOM 251 OD2 ASP A 30 101.434 125.827 8.368 1.00 0.00 O
|
| 253 |
+
ATOM 252 N LYS A 31 104.485 123.820 11.848 1.00 0.00 N
|
| 254 |
+
ATOM 253 CA LYS A 31 105.911 123.587 12.060 1.00 0.00 C
|
| 255 |
+
ATOM 254 C LYS A 31 106.486 122.676 10.980 1.00 0.00 C
|
| 256 |
+
ATOM 255 CB LYS A 31 106.155 122.980 13.443 1.00 0.00 C
|
| 257 |
+
ATOM 256 O LYS A 31 106.895 121.549 11.264 1.00 0.00 O
|
| 258 |
+
ATOM 257 CG LYS A 31 105.535 123.770 14.585 1.00 0.00 C
|
| 259 |
+
ATOM 258 CD LYS A 31 105.838 123.133 15.936 1.00 0.00 C
|
| 260 |
+
ATOM 259 CE LYS A 31 105.135 123.864 17.070 1.00 0.00 C
|
| 261 |
+
ATOM 260 NZ LYS A 31 105.546 123.339 18.407 1.00 0.00 N
|
| 262 |
+
ATOM 261 N PRO A 32 106.532 123.178 9.681 1.00 0.00 N
|
| 263 |
+
ATOM 262 CA PRO A 32 106.935 122.320 8.563 1.00 0.00 C
|
| 264 |
+
ATOM 263 C PRO A 32 108.396 121.884 8.652 1.00 0.00 C
|
| 265 |
+
ATOM 264 CB PRO A 32 106.702 123.206 7.337 1.00 0.00 C
|
| 266 |
+
ATOM 265 O PRO A 32 108.770 120.851 8.093 1.00 0.00 O
|
| 267 |
+
ATOM 266 CG PRO A 32 106.815 124.606 7.850 1.00 0.00 C
|
| 268 |
+
ATOM 267 CD PRO A 32 106.259 124.649 9.244 1.00 0.00 C
|
| 269 |
+
ATOM 268 N GLU A 33 109.234 122.765 9.280 1.00 0.00 N
|
| 270 |
+
ATOM 269 CA GLU A 33 110.657 122.475 9.430 1.00 0.00 C
|
| 271 |
+
ATOM 270 C GLU A 33 111.111 122.673 10.874 1.00 0.00 C
|
| 272 |
+
ATOM 271 CB GLU A 33 111.488 123.354 8.493 1.00 0.00 C
|
| 273 |
+
ATOM 272 O GLU A 33 110.479 123.410 11.634 1.00 0.00 O
|
| 274 |
+
ATOM 273 CG GLU A 33 111.170 123.150 7.019 1.00 0.00 C
|
| 275 |
+
ATOM 274 CD GLU A 33 111.957 124.074 6.102 1.00 0.00 C
|
| 276 |
+
ATOM 275 OE1 GLU A 33 113.137 124.366 6.403 1.00 0.00 O
|
| 277 |
+
ATOM 276 OE2 GLU A 33 111.389 124.510 5.076 1.00 0.00 O
|
| 278 |
+
ATOM 277 N GLU A 34 112.135 122.114 11.098 1.00 0.00 N
|
| 279 |
+
ATOM 278 CA GLU A 34 112.666 122.098 12.458 1.00 0.00 C
|
| 280 |
+
ATOM 279 C GLU A 34 113.071 123.498 12.910 1.00 0.00 C
|
| 281 |
+
ATOM 280 CB GLU A 34 113.862 121.148 12.556 1.00 0.00 C
|
| 282 |
+
ATOM 281 O GLU A 34 112.890 123.857 14.075 1.00 0.00 O
|
| 283 |
+
ATOM 282 CG GLU A 34 114.341 120.908 13.981 1.00 0.00 C
|
| 284 |
+
ATOM 283 CD GLU A 34 115.484 119.908 14.069 1.00 0.00 C
|
| 285 |
+
ATOM 284 OE1 GLU A 34 115.921 119.391 13.016 1.00 0.00 O
|
| 286 |
+
ATOM 285 OE2 GLU A 34 115.944 119.639 15.201 1.00 0.00 O
|
| 287 |
+
ATOM 286 N GLN A 35 113.660 124.310 12.011 1.00 0.00 N
|
| 288 |
+
ATOM 287 CA GLN A 35 114.235 125.583 12.429 1.00 0.00 C
|
| 289 |
+
ATOM 288 C GLN A 35 113.377 126.755 11.960 1.00 0.00 C
|
| 290 |
+
ATOM 289 CB GLN A 35 115.662 125.730 11.896 1.00 0.00 C
|
| 291 |
+
ATOM 290 O GLN A 35 113.689 127.912 12.246 1.00 0.00 O
|
| 292 |
+
ATOM 291 CG GLN A 35 116.639 124.712 12.467 1.00 0.00 C
|
| 293 |
+
ATOM 292 CD GLN A 35 116.894 124.909 13.950 1.00 0.00 C
|
| 294 |
+
ATOM 293 NE2 GLN A 35 116.799 123.828 14.717 1.00 0.00 N
|
| 295 |
+
ATOM 294 OE1 GLN A 35 117.174 126.023 14.402 1.00 0.00 O
|
| 296 |
+
ATOM 295 N TRP A 36 112.323 126.413 11.278 1.00 0.00 N
|
| 297 |
+
ATOM 296 CA TRP A 36 111.454 127.442 10.713 1.00 0.00 C
|
| 298 |
+
ATOM 297 C TRP A 36 109.985 127.085 10.915 1.00 0.00 C
|
| 299 |
+
ATOM 298 CB TRP A 36 111.746 127.634 9.223 1.00 0.00 C
|
| 300 |
+
ATOM 299 O TRP A 36 109.550 125.991 10.549 1.00 0.00 O
|
| 301 |
+
ATOM 300 CG TRP A 36 113.090 128.233 8.937 1.00 0.00 C
|
| 302 |
+
ATOM 301 CD1 TRP A 36 114.247 127.564 8.648 1.00 0.00 C
|
| 303 |
+
ATOM 302 CD2 TRP A 36 113.418 129.626 8.918 1.00 0.00 C
|
| 304 |
+
ATOM 303 CE2 TRP A 36 114.792 129.728 8.610 1.00 0.00 C
|
| 305 |
+
ATOM 304 CE3 TRP A 36 112.681 130.799 9.132 1.00 0.00 C
|
| 306 |
+
ATOM 305 NE1 TRP A 36 115.275 128.457 8.450 1.00 0.00 N
|
| 307 |
+
ATOM 306 CH2 TRP A 36 114.701 132.091 8.724 1.00 0.00 C
|
| 308 |
+
ATOM 307 CZ2 TRP A 36 115.446 130.959 8.510 1.00 0.00 C
|
| 309 |
+
ATOM 308 CZ3 TRP A 36 113.333 132.023 9.032 1.00 0.00 C
|
| 310 |
+
ATOM 309 N TRP A 37 109.235 127.895 11.447 1.00 0.00 N
|
| 311 |
+
ATOM 310 CA TRP A 37 107.814 127.670 11.688 1.00 0.00 C
|
| 312 |
+
ATOM 311 C TRP A 37 106.966 128.697 10.945 1.00 0.00 C
|
| 313 |
+
ATOM 312 CB TRP A 37 107.507 127.724 13.187 1.00 0.00 C
|
| 314 |
+
ATOM 313 O TRP A 37 107.427 129.806 10.665 1.00 0.00 O
|
| 315 |
+
ATOM 314 CG TRP A 37 108.062 126.567 13.964 1.00 0.00 C
|
| 316 |
+
ATOM 315 CD1 TRP A 37 108.469 125.360 13.467 1.00 0.00 C
|
| 317 |
+
ATOM 316 CD2 TRP A 37 108.266 126.509 15.379 1.00 0.00 C
|
| 318 |
+
ATOM 317 CE2 TRP A 37 108.801 125.234 15.671 1.00 0.00 C
|
| 319 |
+
ATOM 318 CE3 TRP A 37 108.049 127.411 16.429 1.00 0.00 C
|
| 320 |
+
ATOM 319 NE1 TRP A 37 108.914 124.554 14.489 1.00 0.00 N
|
| 321 |
+
ATOM 320 CH2 TRP A 37 108.900 125.742 17.980 1.00 0.00 C
|
| 322 |
+
ATOM 321 CZ2 TRP A 37 109.122 124.840 16.972 1.00 0.00 C
|
| 323 |
+
ATOM 322 CZ3 TRP A 37 108.370 127.017 17.723 1.00 0.00 C
|
| 324 |
+
ATOM 323 N ASN A 38 105.764 128.309 10.617 1.00 0.00 N
|
| 325 |
+
ATOM 324 CA ASN A 38 104.772 129.256 10.120 1.00 0.00 C
|
| 326 |
+
ATOM 325 C ASN A 38 104.045 129.959 11.264 1.00 0.00 C
|
| 327 |
+
ATOM 326 CB ASN A 38 103.767 128.551 9.207 1.00 0.00 C
|
| 328 |
+
ATOM 327 O ASN A 38 103.512 129.304 12.161 1.00 0.00 O
|
| 329 |
+
ATOM 328 CG ASN A 38 104.249 128.456 7.772 1.00 0.00 C
|
| 330 |
+
ATOM 329 ND2 ASN A 38 104.064 127.293 7.160 1.00 0.00 N
|
| 331 |
+
ATOM 330 OD1 ASN A 38 104.782 129.422 7.219 1.00 0.00 O
|
| 332 |
+
ATOM 331 N ALA A 39 103.960 131.273 11.151 1.00 0.00 N
|
| 333 |
+
ATOM 332 CA ALA A 39 103.367 132.037 12.245 1.00 0.00 C
|
| 334 |
+
ATOM 333 C ALA A 39 102.500 133.176 11.714 1.00 0.00 C
|
| 335 |
+
ATOM 334 CB ALA A 39 104.456 132.586 13.163 1.00 0.00 C
|
| 336 |
+
ATOM 335 O ALA A 39 102.506 133.459 10.513 1.00 0.00 O
|
| 337 |
+
ATOM 336 N GLU A 40 101.756 133.769 12.621 1.00 0.00 N
|
| 338 |
+
ATOM 337 CA GLU A 40 100.889 134.917 12.373 1.00 0.00 C
|
| 339 |
+
ATOM 338 C GLU A 40 101.057 135.979 13.456 1.00 0.00 C
|
| 340 |
+
ATOM 339 CB GLU A 40 99.426 134.478 12.288 1.00 0.00 C
|
| 341 |
+
ATOM 340 O GLU A 40 101.072 135.661 14.647 1.00 0.00 O
|
| 342 |
+
ATOM 341 CG GLU A 40 98.468 135.599 11.907 1.00 0.00 C
|
| 343 |
+
ATOM 342 CD GLU A 40 97.020 135.145 11.816 1.00 0.00 C
|
| 344 |
+
ATOM 343 OE1 GLU A 40 96.735 133.962 12.108 1.00 0.00 O
|
| 345 |
+
ATOM 344 OE2 GLU A 40 96.163 135.981 11.449 1.00 0.00 O
|
| 346 |
+
ATOM 345 N ASP A 41 101.181 137.293 13.041 1.00 0.00 N
|
| 347 |
+
ATOM 346 CA ASP A 41 101.316 138.363 14.024 1.00 0.00 C
|
| 348 |
+
ATOM 347 C ASP A 41 99.957 138.971 14.365 1.00 0.00 C
|
| 349 |
+
ATOM 348 CB ASP A 41 102.262 139.449 13.508 1.00 0.00 C
|
| 350 |
+
ATOM 349 O ASP A 41 98.921 138.481 13.910 1.00 0.00 O
|
| 351 |
+
ATOM 350 CG ASP A 41 101.719 140.184 12.296 1.00 0.00 C
|
| 352 |
+
ATOM 351 OD1 ASP A 41 100.493 140.136 12.052 1.00 0.00 O
|
| 353 |
+
ATOM 352 OD2 ASP A 41 102.523 140.814 11.576 1.00 0.00 O
|
| 354 |
+
ATOM 353 N SER A 42 99.897 139.999 15.252 1.00 0.00 N
|
| 355 |
+
ATOM 354 CA SER A 42 98.668 140.587 15.777 1.00 0.00 C
|
| 356 |
+
ATOM 355 C SER A 42 97.885 141.300 14.681 1.00 0.00 C
|
| 357 |
+
ATOM 356 CB SER A 42 98.984 141.567 16.909 1.00 0.00 C
|
| 358 |
+
ATOM 357 O SER A 42 96.687 141.555 14.832 1.00 0.00 O
|
| 359 |
+
ATOM 358 OG SER A 42 99.834 142.605 16.453 1.00 0.00 O
|
| 360 |
+
ATOM 359 N GLU A 43 98.548 141.597 13.514 1.00 0.00 N
|
| 361 |
+
ATOM 360 CA GLU A 43 97.893 142.271 12.396 1.00 0.00 C
|
| 362 |
+
ATOM 361 C GLU A 43 97.373 141.263 11.375 1.00 0.00 C
|
| 363 |
+
ATOM 362 CB GLU A 43 98.854 143.254 11.723 1.00 0.00 C
|
| 364 |
+
ATOM 363 O GLU A 43 96.790 141.647 10.358 1.00 0.00 O
|
| 365 |
+
ATOM 364 CG GLU A 43 99.309 144.388 12.630 1.00 0.00 C
|
| 366 |
+
ATOM 365 CD GLU A 43 100.234 145.376 11.938 1.00 0.00 C
|
| 367 |
+
ATOM 366 OE1 GLU A 43 100.712 145.078 10.819 1.00 0.00 O
|
| 368 |
+
ATOM 367 OE2 GLU A 43 100.485 146.456 12.519 1.00 0.00 O
|
| 369 |
+
ATOM 368 N GLY A 44 97.648 139.969 11.611 1.00 0.00 N
|
| 370 |
+
ATOM 369 CA GLY A 44 97.154 138.935 10.717 1.00 0.00 C
|
| 371 |
+
ATOM 370 C GLY A 44 98.129 138.591 9.606 1.00 0.00 C
|
| 372 |
+
ATOM 371 O GLY A 44 97.809 137.803 8.715 1.00 0.00 O
|
| 373 |
+
ATOM 372 N LYS A 45 99.338 139.257 9.546 1.00 0.00 N
|
| 374 |
+
ATOM 373 CA LYS A 45 100.365 138.889 8.574 1.00 0.00 C
|
| 375 |
+
ATOM 374 C LYS A 45 100.978 137.534 8.910 1.00 0.00 C
|
| 376 |
+
ATOM 375 CB LYS A 45 101.458 139.959 8.517 1.00 0.00 C
|
| 377 |
+
ATOM 376 O LYS A 45 101.218 137.227 10.079 1.00 0.00 O
|
| 378 |
+
ATOM 377 CG LYS A 45 100.969 141.318 8.036 1.00 0.00 C
|
| 379 |
+
ATOM 378 CD LYS A 45 102.111 142.320 7.943 1.00 0.00 C
|
| 380 |
+
ATOM 379 CE LYS A 45 101.621 143.685 7.480 1.00 0.00 C
|
| 381 |
+
ATOM 380 NZ LYS A 45 102.724 144.693 7.457 1.00 0.00 N
|
| 382 |
+
ATOM 381 N ARG A 46 101.213 136.716 7.821 1.00 0.00 N
|
| 383 |
+
ATOM 382 CA ARG A 46 101.710 135.352 7.971 1.00 0.00 C
|
| 384 |
+
ATOM 383 C ARG A 46 103.055 135.180 7.271 1.00 0.00 C
|
| 385 |
+
ATOM 384 CB ARG A 46 100.698 134.347 7.418 1.00 0.00 C
|
| 386 |
+
ATOM 385 O ARG A 46 103.306 135.801 6.236 1.00 0.00 O
|
| 387 |
+
ATOM 386 CG ARG A 46 99.372 134.335 8.162 1.00 0.00 C
|
| 388 |
+
ATOM 387 CD ARG A 46 98.399 133.328 7.564 1.00 0.00 C
|
| 389 |
+
ATOM 388 NE ARG A 46 97.111 133.351 8.250 1.00 0.00 N
|
| 390 |
+
ATOM 389 NH1 ARG A 46 96.190 131.628 7.017 1.00 0.00 N
|
| 391 |
+
ATOM 390 NH2 ARG A 46 94.963 132.649 8.661 1.00 0.00 N
|
| 392 |
+
ATOM 391 CZ ARG A 46 96.091 132.543 7.975 1.00 0.00 C
|
| 393 |
+
ATOM 392 N GLY A 47 103.843 134.329 7.799 1.00 0.00 N
|
| 394 |
+
ATOM 393 CA GLY A 47 105.118 133.979 7.195 1.00 0.00 C
|
| 395 |
+
ATOM 394 C GLY A 47 105.962 133.070 8.069 1.00 0.00 C
|
| 396 |
+
ATOM 395 O GLY A 47 105.525 132.650 9.142 1.00 0.00 O
|
| 397 |
+
ATOM 396 N MET A 48 107.134 132.766 7.654 1.00 0.00 N
|
| 398 |
+
ATOM 397 CA MET A 48 108.076 131.912 8.371 1.00 0.00 C
|
| 399 |
+
ATOM 398 C MET A 48 108.875 132.719 9.390 1.00 0.00 C
|
| 400 |
+
ATOM 399 CB MET A 48 109.026 131.218 7.394 1.00 0.00 C
|
| 401 |
+
ATOM 400 O MET A 48 109.235 133.869 9.132 1.00 0.00 O
|
| 402 |
+
ATOM 401 CG MET A 48 108.319 130.372 6.349 1.00 0.00 C
|
| 403 |
+
ATOM 402 SD MET A 48 107.426 128.946 7.083 1.00 0.00 S
|
| 404 |
+
ATOM 403 CE MET A 48 108.813 127.807 7.354 1.00 0.00 C
|
| 405 |
+
ATOM 404 N ILE A 49 109.227 132.027 10.472 1.00 0.00 N
|
| 406 |
+
ATOM 405 CA ILE A 49 110.056 132.642 11.503 1.00 0.00 C
|
| 407 |
+
ATOM 406 C ILE A 49 111.141 131.662 11.944 1.00 0.00 C
|
| 408 |
+
ATOM 407 CB ILE A 49 109.209 133.087 12.717 1.00 0.00 C
|
| 409 |
+
ATOM 408 O ILE A 49 110.928 130.447 11.941 1.00 0.00 O
|
| 410 |
+
ATOM 409 CG1 ILE A 49 108.517 131.878 13.357 1.00 0.00 C
|
| 411 |
+
ATOM 410 CG2 ILE A 49 108.187 134.148 12.303 1.00 0.00 C
|
| 412 |
+
ATOM 411 CD1 ILE A 49 107.945 132.153 14.741 1.00 0.00 C
|
| 413 |
+
ATOM 412 N PRO A 50 112.263 132.185 12.288 1.00 0.00 N
|
| 414 |
+
ATOM 413 CA PRO A 50 113.303 131.323 12.854 1.00 0.00 C
|
| 415 |
+
ATOM 414 C PRO A 50 112.998 130.893 14.287 1.00 0.00 C
|
| 416 |
+
ATOM 415 CB PRO A 50 114.555 132.201 12.802 1.00 0.00 C
|
| 417 |
+
ATOM 416 O PRO A 50 112.848 131.741 15.171 1.00 0.00 O
|
| 418 |
+
ATOM 417 CG PRO A 50 114.043 133.603 12.869 1.00 0.00 C
|
| 419 |
+
ATOM 418 CD PRO A 50 112.675 133.640 12.249 1.00 0.00 C
|
| 420 |
+
ATOM 419 N VAL A 51 112.992 129.621 14.612 1.00 0.00 N
|
| 421 |
+
ATOM 420 CA VAL A 51 112.616 129.046 15.899 1.00 0.00 C
|
| 422 |
+
ATOM 421 C VAL A 51 113.548 129.568 16.990 1.00 0.00 C
|
| 423 |
+
ATOM 422 CB VAL A 51 112.651 127.501 15.863 1.00 0.00 C
|
| 424 |
+
ATOM 423 O VAL A 51 113.094 129.950 18.071 1.00 0.00 O
|
| 425 |
+
ATOM 424 CG1 VAL A 51 112.494 126.925 17.269 1.00 0.00 C
|
| 426 |
+
ATOM 425 CG2 VAL A 51 111.560 126.966 14.937 1.00 0.00 C
|
| 427 |
+
ATOM 426 N PRO A 52 114.900 129.742 16.674 1.00 0.00 N
|
| 428 |
+
ATOM 427 CA PRO A 52 115.782 130.194 17.754 1.00 0.00 C
|
| 429 |
+
ATOM 428 C PRO A 52 115.515 131.639 18.168 1.00 0.00 C
|
| 430 |
+
ATOM 429 CB PRO A 52 117.181 130.049 17.148 1.00 0.00 C
|
| 431 |
+
ATOM 430 O PRO A 52 116.077 132.115 19.158 1.00 0.00 O
|
| 432 |
+
ATOM 431 CG PRO A 52 117.022 129.042 16.055 1.00 0.00 C
|
| 433 |
+
ATOM 432 CD PRO A 52 115.648 129.190 15.467 1.00 0.00 C
|
| 434 |
+
ATOM 433 N TYR A 53 114.659 132.377 17.459 1.00 0.00 N
|
| 435 |
+
ATOM 434 CA TYR A 53 114.410 133.781 17.765 1.00 0.00 C
|
| 436 |
+
ATOM 435 C TYR A 53 113.181 133.935 18.655 1.00 0.00 C
|
| 437 |
+
ATOM 436 CB TYR A 53 114.227 134.589 16.477 1.00 0.00 C
|
| 438 |
+
ATOM 437 O TYR A 53 112.771 135.055 18.968 1.00 0.00 O
|
| 439 |
+
ATOM 438 CG TYR A 53 115.526 134.972 15.812 1.00 0.00 C
|
| 440 |
+
ATOM 439 CD1 TYR A 53 116.724 134.360 16.173 1.00 0.00 C
|
| 441 |
+
ATOM 440 CD2 TYR A 53 115.558 135.947 14.820 1.00 0.00 C
|
| 442 |
+
ATOM 441 CE1 TYR A 53 117.925 134.711 15.564 1.00 0.00 C
|
| 443 |
+
ATOM 442 CE2 TYR A 53 116.753 136.306 14.204 1.00 0.00 C
|
| 444 |
+
ATOM 443 OH TYR A 53 119.114 136.035 13.975 1.00 0.00 O
|
| 445 |
+
ATOM 444 CZ TYR A 53 117.928 135.684 14.581 1.00 0.00 C
|
| 446 |
+
ATOM 445 N VAL A 54 112.536 132.809 19.077 1.00 0.00 N
|
| 447 |
+
ATOM 446 CA VAL A 54 111.305 132.940 19.849 1.00 0.00 C
|
| 448 |
+
ATOM 447 C VAL A 54 111.336 131.984 21.039 1.00 0.00 C
|
| 449 |
+
ATOM 448 CB VAL A 54 110.058 132.665 18.978 1.00 0.00 C
|
| 450 |
+
ATOM 449 O VAL A 54 112.164 131.072 21.089 1.00 0.00 O
|
| 451 |
+
ATOM 450 CG1 VAL A 54 109.961 133.678 17.838 1.00 0.00 C
|
| 452 |
+
ATOM 451 CG2 VAL A 54 110.095 131.240 18.428 1.00 0.00 C
|
| 453 |
+
ATOM 452 N GLU A 55 110.503 132.176 21.975 1.00 0.00 N
|
| 454 |
+
ATOM 453 CA GLU A 55 110.281 131.295 23.117 1.00 0.00 C
|
| 455 |
+
ATOM 454 C GLU A 55 108.791 131.069 23.359 1.00 0.00 C
|
| 456 |
+
ATOM 455 CB GLU A 55 110.935 131.871 24.376 1.00 0.00 C
|
| 457 |
+
ATOM 456 O GLU A 55 107.960 131.880 22.945 1.00 0.00 O
|
| 458 |
+
ATOM 457 CG GLU A 55 110.332 133.191 24.834 1.00 0.00 C
|
| 459 |
+
ATOM 458 CD GLU A 55 110.928 133.704 26.136 1.00 0.00 C
|
| 460 |
+
ATOM 459 OE1 GLU A 55 111.800 133.018 26.715 1.00 0.00 O
|
| 461 |
+
ATOM 460 OE2 GLU A 55 110.519 134.800 26.578 1.00 0.00 O
|
| 462 |
+
ATOM 461 N LYS A 56 108.440 129.899 23.892 1.00 0.00 N
|
| 463 |
+
ATOM 462 CA LYS A 56 107.050 129.660 24.264 1.00 0.00 C
|
| 464 |
+
ATOM 463 C LYS A 56 106.511 130.794 25.133 1.00 0.00 C
|
| 465 |
+
ATOM 464 CB LYS A 56 106.911 128.326 25.001 1.00 0.00 C
|
| 466 |
+
ATOM 465 O LYS A 56 107.200 131.272 26.036 1.00 0.00 O
|
| 467 |
+
ATOM 466 CG LYS A 56 105.472 127.902 25.251 1.00 0.00 C
|
| 468 |
+
ATOM 467 CD LYS A 56 105.401 126.552 25.951 1.00 0.00 C
|
| 469 |
+
ATOM 468 CE LYS A 56 103.962 126.157 26.261 1.00 0.00 C
|
| 470 |
+
ATOM 469 NZ LYS A 56 103.884 124.815 26.909 1.00 0.00 N
|
| 471 |
+
ATOM 470 N TYR A 57 105.321 131.208 24.857 1.00 0.00 N
|
| 472 |
+
ATOM 471 CA TYR A 57 104.656 132.257 25.622 1.00 0.00 C
|
| 473 |
+
ATOM 472 C TYR A 57 103.609 131.669 26.559 1.00 0.00 C
|
| 474 |
+
ATOM 473 CB TYR A 57 104.004 133.276 24.683 1.00 0.00 C
|
| 475 |
+
ATOM 474 O TYR A 57 102.840 130.789 26.166 1.00 0.00 O
|
| 476 |
+
ATOM 475 CG TYR A 57 103.333 134.422 25.403 1.00 0.00 C
|
| 477 |
+
ATOM 476 CD1 TYR A 57 103.587 134.668 26.750 1.00 0.00 C
|
| 478 |
+
ATOM 477 CD2 TYR A 57 102.445 135.259 24.736 1.00 0.00 C
|
| 479 |
+
ATOM 478 CE1 TYR A 57 102.969 135.721 27.417 1.00 0.00 C
|
| 480 |
+
ATOM 479 CE2 TYR A 57 101.822 136.314 25.393 1.00 0.00 C
|
| 481 |
+
ATOM 480 OH TYR A 57 101.476 137.581 27.387 1.00 0.00 O
|
| 482 |
+
ATOM 481 CZ TYR A 57 102.090 136.538 26.731 1.00 0.00 C
|
| 483 |
+
ATOM 482 OXT TYR A 57 104.045 132.399 27.415 1.00 0.00 O
|
| 484 |
+
TER 483 TYR A 57
|
| 485 |
+
END
|
1cka/1cka_protein_processed_fix.pdb
ADDED
|
@@ -0,0 +1,935 @@
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| 1 |
+
REMARK 1 CREATED WITH OPENMM 8.0, 2023-02-20
|
| 2 |
+
ATOM 1 N ALA A 1 96.194 128.683 20.958 1.00 0.00 N
|
| 3 |
+
ATOM 2 CA ALA A 1 96.786 127.316 20.943 1.00 0.00 C
|
| 4 |
+
ATOM 3 C ALA A 1 98.270 127.364 21.282 1.00 0.00 C
|
| 5 |
+
ATOM 4 O ALA A 1 98.635 127.298 22.452 1.00 0.00 O
|
| 6 |
+
ATOM 5 CB ALA A 1 96.568 126.657 19.592 1.00 0.00 C
|
| 7 |
+
ATOM 6 HA ALA A 1 96.339 126.785 21.620 1.00 0.00 H
|
| 8 |
+
ATOM 7 HB1 ALA A 1 96.958 125.769 19.598 1.00 0.00 H
|
| 9 |
+
ATOM 8 HB2 ALA A 1 95.617 126.590 19.414 1.00 0.00 H
|
| 10 |
+
ATOM 9 HB3 ALA A 1 96.989 127.190 18.900 1.00 0.00 H
|
| 11 |
+
ATOM 10 N GLU A 2 99.129 127.485 20.276 1.00 0.00 N
|
| 12 |
+
ATOM 11 CA GLU A 2 100.561 127.536 20.535 1.00 0.00 C
|
| 13 |
+
ATOM 12 C GLU A 2 101.117 128.922 20.267 1.00 0.00 C
|
| 14 |
+
ATOM 13 O GLU A 2 101.142 129.384 19.124 1.00 0.00 O
|
| 15 |
+
ATOM 14 CB GLU A 2 101.305 126.491 19.699 1.00 0.00 C
|
| 16 |
+
ATOM 15 CG GLU A 2 102.807 126.486 19.912 1.00 0.00 C
|
| 17 |
+
ATOM 16 CD GLU A 2 103.518 125.371 19.138 1.00 0.00 C
|
| 18 |
+
ATOM 17 OE1 GLU A 2 102.856 124.497 18.548 1.00 0.00 O
|
| 19 |
+
ATOM 18 OE2 GLU A 2 104.765 125.354 19.148 1.00 0.00 O
|
| 20 |
+
ATOM 19 H GLU A 2 98.907 127.538 19.447 1.00 0.00 H
|
| 21 |
+
ATOM 20 HA GLU A 2 100.698 127.332 21.473 1.00 0.00 H
|
| 22 |
+
ATOM 21 HB2 GLU A 2 100.955 125.612 19.911 1.00 0.00 H
|
| 23 |
+
ATOM 22 HB3 GLU A 2 101.121 126.651 18.760 1.00 0.00 H
|
| 24 |
+
ATOM 23 HG2 GLU A 2 103.170 127.344 19.640 1.00 0.00 H
|
| 25 |
+
ATOM 24 HG3 GLU A 2 102.994 126.386 20.859 1.00 0.00 H
|
| 26 |
+
ATOM 25 N TYR A 3 101.604 129.559 21.323 1.00 0.00 N
|
| 27 |
+
ATOM 26 CA TYR A 3 102.172 130.902 21.218 1.00 0.00 C
|
| 28 |
+
ATOM 27 C TYR A 3 103.637 130.924 21.592 1.00 0.00 C
|
| 29 |
+
ATOM 28 O TYR A 3 104.082 130.167 22.453 1.00 0.00 O
|
| 30 |
+
ATOM 29 CB TYR A 3 101.450 131.890 22.136 1.00 0.00 C
|
| 31 |
+
ATOM 30 CG TYR A 3 99.984 132.069 21.818 1.00 0.00 C
|
| 32 |
+
ATOM 31 CD1 TYR A 3 99.570 132.948 20.822 1.00 0.00 C
|
| 33 |
+
ATOM 32 CD2 TYR A 3 99.019 131.342 22.509 1.00 0.00 C
|
| 34 |
+
ATOM 33 CE1 TYR A 3 98.221 133.104 20.531 1.00 0.00 C
|
| 35 |
+
ATOM 34 CE2 TYR A 3 97.670 131.488 22.228 1.00 0.00 C
|
| 36 |
+
ATOM 35 CZ TYR A 3 97.278 132.364 21.236 1.00 0.00 C
|
| 37 |
+
ATOM 36 OH TYR A 3 95.935 132.479 20.955 1.00 0.00 O
|
| 38 |
+
ATOM 37 H TYR A 3 101.616 129.230 22.118 1.00 0.00 H
|
| 39 |
+
ATOM 38 HA TYR A 3 102.063 131.163 20.290 1.00 0.00 H
|
| 40 |
+
ATOM 39 HB2 TYR A 3 101.537 131.587 23.053 1.00 0.00 H
|
| 41 |
+
ATOM 40 HB3 TYR A 3 101.891 132.752 22.078 1.00 0.00 H
|
| 42 |
+
ATOM 41 HD1 TYR A 3 100.203 133.436 20.346 1.00 0.00 H
|
| 43 |
+
ATOM 42 HD2 TYR A 3 99.285 130.747 23.172 1.00 0.00 H
|
| 44 |
+
ATOM 43 HE1 TYR A 3 97.950 133.699 19.869 1.00 0.00 H
|
| 45 |
+
ATOM 44 HE2 TYR A 3 97.036 131.001 22.703 1.00 0.00 H
|
| 46 |
+
ATOM 45 HH TYR A 3 95.831 132.968 20.280 1.00 0.00 H
|
| 47 |
+
ATOM 46 N VAL A 4 104.380 131.796 20.923 1.00 0.00 N
|
| 48 |
+
ATOM 47 CA VAL A 4 105.795 131.990 21.231 1.00 0.00 C
|
| 49 |
+
ATOM 48 C VAL A 4 105.977 133.508 21.384 1.00 0.00 C
|
| 50 |
+
ATOM 49 O VAL A 4 105.125 134.289 20.943 1.00 0.00 O
|
| 51 |
+
ATOM 50 CB VAL A 4 106.743 131.464 20.102 1.00 0.00 C
|
| 52 |
+
ATOM 51 CG1 VAL A 4 106.562 129.975 19.897 1.00 0.00 C
|
| 53 |
+
ATOM 52 CG2 VAL A 4 106.508 132.227 18.794 1.00 0.00 C
|
| 54 |
+
ATOM 53 H VAL A 4 104.084 132.289 20.283 1.00 0.00 H
|
| 55 |
+
ATOM 54 HA VAL A 4 106.029 131.492 22.030 1.00 0.00 H
|
| 56 |
+
ATOM 55 HB VAL A 4 107.659 131.620 20.381 1.00 0.00 H
|
| 57 |
+
ATOM 56 HG11 VAL A 4 107.157 129.670 19.195 1.00 0.00 H
|
| 58 |
+
ATOM 57 HG12 VAL A 4 106.769 129.507 20.721 1.00 0.00 H
|
| 59 |
+
ATOM 58 HG13 VAL A 4 105.644 129.792 19.644 1.00 0.00 H
|
| 60 |
+
ATOM 59 HG21 VAL A 4 107.104 131.886 18.109 1.00 0.00 H
|
| 61 |
+
ATOM 60 HG22 VAL A 4 105.588 132.108 18.510 1.00 0.00 H
|
| 62 |
+
ATOM 61 HG23 VAL A 4 106.683 133.171 18.934 1.00 0.00 H
|
| 63 |
+
ATOM 62 N ARG A 5 107.059 133.905 22.048 1.00 0.00 N
|
| 64 |
+
ATOM 63 CA ARG A 5 107.363 135.313 22.232 1.00 0.00 C
|
| 65 |
+
ATOM 64 C ARG A 5 108.714 135.574 21.562 1.00 0.00 C
|
| 66 |
+
ATOM 65 O ARG A 5 109.635 134.770 21.711 1.00 0.00 O
|
| 67 |
+
ATOM 66 CB ARG A 5 107.457 135.646 23.717 1.00 0.00 C
|
| 68 |
+
ATOM 67 CG ARG A 5 107.916 137.063 24.004 1.00 0.00 C
|
| 69 |
+
ATOM 68 CD ARG A 5 108.207 137.245 25.486 1.00 0.00 C
|
| 70 |
+
ATOM 69 NE ARG A 5 107.010 137.225 26.341 1.00 0.00 N
|
| 71 |
+
ATOM 70 CZ ARG A 5 106.656 136.216 27.141 1.00 0.00 C
|
| 72 |
+
ATOM 71 NH1 ARG A 5 107.378 135.107 27.202 1.00 0.00 N
|
| 73 |
+
ATOM 72 NH2 ARG A 5 105.633 136.363 27.969 1.00 0.00 N
|
| 74 |
+
ATOM 73 H ARG A 5 107.631 133.368 22.400 1.00 0.00 H
|
| 75 |
+
ATOM 74 HA ARG A 5 106.666 135.864 21.844 1.00 0.00 H
|
| 76 |
+
ATOM 75 HB2 ARG A 5 106.588 135.508 24.125 1.00 0.00 H
|
| 77 |
+
ATOM 76 HB3 ARG A 5 108.071 135.025 24.140 1.00 0.00 H
|
| 78 |
+
ATOM 77 HG2 ARG A 5 108.712 137.261 23.487 1.00 0.00 H
|
| 79 |
+
ATOM 78 HG3 ARG A 5 107.233 137.692 23.724 1.00 0.00 H
|
| 80 |
+
ATOM 79 HD2 ARG A 5 108.811 136.543 25.776 1.00 0.00 H
|
| 81 |
+
ATOM 80 HD3 ARG A 5 108.670 138.088 25.614 1.00 0.00 H
|
| 82 |
+
ATOM 81 HE ARG A 5 106.499 137.916 26.324 1.00 0.00 H
|
| 83 |
+
ATOM 82 HH11 ARG A 5 108.087 135.029 26.722 1.00 0.00 H
|
| 84 |
+
ATOM 83 HH12 ARG A 5 107.138 134.465 27.722 1.00 0.00 H
|
| 85 |
+
ATOM 84 HH21 ARG A 5 105.200 137.106 27.990 1.00 0.00 H
|
| 86 |
+
ATOM 85 HH22 ARG A 5 105.402 135.716 28.486 1.00 0.00 H
|
| 87 |
+
ATOM 86 N ALA A 6 108.811 136.667 20.805 1.00 0.00 N
|
| 88 |
+
ATOM 87 CA ALA A 6 110.047 137.038 20.124 1.00 0.00 C
|
| 89 |
+
ATOM 88 C ALA A 6 111.120 137.462 21.124 1.00 0.00 C
|
| 90 |
+
ATOM 89 O ALA A 6 110.854 138.288 21.998 1.00 0.00 O
|
| 91 |
+
ATOM 90 CB ALA A 6 109.792 138.186 19.148 1.00 0.00 C
|
| 92 |
+
ATOM 91 H ALA A 6 108.160 137.213 20.673 1.00 0.00 H
|
| 93 |
+
ATOM 92 HA ALA A 6 110.360 136.259 19.638 1.00 0.00 H
|
| 94 |
+
ATOM 93 HB1 ALA A 6 110.621 138.422 18.703 1.00 0.00 H
|
| 95 |
+
ATOM 94 HB2 ALA A 6 109.138 137.910 18.487 1.00 0.00 H
|
| 96 |
+
ATOM 95 HB3 ALA A 6 109.456 138.955 19.634 1.00 0.00 H
|
| 97 |
+
ATOM 96 N LEU A 7 112.305 136.866 21.011 1.00 0.00 N
|
| 98 |
+
ATOM 97 CA LEU A 7 113.447 137.210 21.876 1.00 0.00 C
|
| 99 |
+
ATOM 98 C LEU A 7 114.304 138.318 21.257 1.00 0.00 C
|
| 100 |
+
ATOM 99 O LEU A 7 115.058 139.003 21.954 1.00 0.00 O
|
| 101 |
+
ATOM 100 CB LEU A 7 114.323 135.975 22.092 1.00 0.00 C
|
| 102 |
+
ATOM 101 CG LEU A 7 113.669 134.853 22.880 1.00 0.00 C
|
| 103 |
+
ATOM 102 CD1 LEU A 7 114.508 133.579 22.792 1.00 0.00 C
|
| 104 |
+
ATOM 103 CD2 LEU A 7 113.505 135.315 24.322 1.00 0.00 C
|
| 105 |
+
ATOM 104 H LEU A 7 112.475 136.252 20.434 1.00 0.00 H
|
| 106 |
+
ATOM 105 HA LEU A 7 113.092 137.526 22.722 1.00 0.00 H
|
| 107 |
+
ATOM 106 HB2 LEU A 7 114.591 135.630 21.226 1.00 0.00 H
|
| 108 |
+
ATOM 107 HB3 LEU A 7 115.133 136.246 22.552 1.00 0.00 H
|
| 109 |
+
ATOM 108 HG LEU A 7 112.797 134.645 22.510 1.00 0.00 H
|
| 110 |
+
ATOM 109 HD11 LEU A 7 114.078 132.873 23.299 1.00 0.00 H
|
| 111 |
+
ATOM 110 HD12 LEU A 7 114.588 133.307 21.864 1.00 0.00 H
|
| 112 |
+
ATOM 111 HD13 LEU A 7 115.391 133.747 23.157 1.00 0.00 H
|
| 113 |
+
ATOM 112 HD21 LEU A 7 113.088 134.610 24.842 1.00 0.00 H
|
| 114 |
+
ATOM 113 HD22 LEU A 7 114.376 135.521 24.697 1.00 0.00 H
|
| 115 |
+
ATOM 114 HD23 LEU A 7 112.947 136.108 24.346 1.00 0.00 H
|
| 116 |
+
ATOM 115 N PHE A 8 114.168 138.484 19.938 1.00 0.00 N
|
| 117 |
+
ATOM 116 CA PHE A 8 114.925 139.453 19.140 1.00 0.00 C
|
| 118 |
+
ATOM 117 C PHE A 8 114.097 139.960 17.968 1.00 0.00 C
|
| 119 |
+
ATOM 118 O PHE A 8 113.078 139.364 17.609 1.00 0.00 O
|
| 120 |
+
ATOM 119 CB PHE A 8 116.164 138.764 18.551 1.00 0.00 C
|
| 121 |
+
ATOM 120 CG PHE A 8 117.191 138.401 19.568 1.00 0.00 C
|
| 122 |
+
ATOM 121 CD1 PHE A 8 118.195 139.310 19.914 1.00 0.00 C
|
| 123 |
+
ATOM 122 CD2 PHE A 8 117.156 137.167 20.194 1.00 0.00 C
|
| 124 |
+
ATOM 123 CE1 PHE A 8 119.155 138.982 20.877 1.00 0.00 C
|
| 125 |
+
ATOM 124 CE2 PHE A 8 118.114 136.827 21.164 1.00 0.00 C
|
| 126 |
+
ATOM 125 CZ PHE A 8 119.110 137.736 21.503 1.00 0.00 C
|
| 127 |
+
ATOM 126 H PHE A 8 113.615 138.021 19.469 1.00 0.00 H
|
| 128 |
+
ATOM 127 HA PHE A 8 115.166 140.192 19.720 1.00 0.00 H
|
| 129 |
+
ATOM 128 HB2 PHE A 8 115.886 137.961 18.084 1.00 0.00 H
|
| 130 |
+
ATOM 129 HB3 PHE A 8 116.567 139.350 17.892 1.00 0.00 H
|
| 131 |
+
ATOM 130 HD1 PHE A 8 118.225 140.142 19.499 1.00 0.00 H
|
| 132 |
+
ATOM 131 HD2 PHE A 8 116.491 136.556 19.970 1.00 0.00 H
|
| 133 |
+
ATOM 132 HE1 PHE A 8 119.821 139.592 21.099 1.00 0.00 H
|
| 134 |
+
ATOM 133 HE2 PHE A 8 118.082 135.995 21.579 1.00 0.00 H
|
| 135 |
+
ATOM 134 HZ PHE A 8 119.745 137.514 22.145 1.00 0.00 H
|
| 136 |
+
ATOM 135 N ASP A 9 114.521 141.075 17.380 1.00 0.00 N
|
| 137 |
+
ATOM 136 CA ASP A 9 113.821 141.601 16.213 1.00 0.00 C
|
| 138 |
+
ATOM 137 C ASP A 9 114.227 140.671 15.073 1.00 0.00 C
|
| 139 |
+
ATOM 138 O ASP A 9 115.322 140.086 15.093 1.00 0.00 O
|
| 140 |
+
ATOM 139 CB ASP A 9 114.313 143.013 15.825 1.00 0.00 C
|
| 141 |
+
ATOM 140 CG ASP A 9 114.006 144.095 16.858 1.00 0.00 C
|
| 142 |
+
ATOM 141 OD1 ASP A 9 113.179 143.899 17.782 1.00 0.00 O
|
| 143 |
+
ATOM 142 OD2 ASP A 9 114.618 145.180 16.701 1.00 0.00 O
|
| 144 |
+
ATOM 143 H ASP A 9 115.201 141.535 17.636 1.00 0.00 H
|
| 145 |
+
ATOM 144 HA ASP A 9 112.869 141.651 16.390 1.00 0.00 H
|
| 146 |
+
ATOM 145 HB2 ASP A 9 115.272 142.981 15.681 1.00 0.00 H
|
| 147 |
+
ATOM 146 HB3 ASP A 9 113.908 143.264 14.980 1.00 0.00 H
|
| 148 |
+
ATOM 147 N PHE A 10 113.377 140.577 14.060 1.00 0.00 N
|
| 149 |
+
ATOM 148 CA PHE A 10 113.681 139.779 12.888 1.00 0.00 C
|
| 150 |
+
ATOM 149 C PHE A 10 113.044 140.442 11.677 1.00 0.00 C
|
| 151 |
+
ATOM 150 O PHE A 10 111.875 140.831 11.736 1.00 0.00 O
|
| 152 |
+
ATOM 151 CB PHE A 10 113.131 138.355 13.055 1.00 0.00 C
|
| 153 |
+
ATOM 152 CG PHE A 10 113.190 137.521 11.804 1.00 0.00 C
|
| 154 |
+
ATOM 153 CD1 PHE A 10 114.416 137.080 11.287 1.00 0.00 C
|
| 155 |
+
ATOM 154 CD2 PHE A 10 112.002 137.155 11.158 1.00 0.00 C
|
| 156 |
+
ATOM 155 CE1 PHE A 10 114.446 136.275 10.136 1.00 0.00 C
|
| 157 |
+
ATOM 156 CE2 PHE A 10 112.022 136.360 10.025 1.00 0.00 C
|
| 158 |
+
ATOM 157 CZ PHE A 10 113.235 135.914 9.511 1.00 0.00 C
|
| 159 |
+
ATOM 158 H PHE A 10 112.613 140.972 14.034 1.00 0.00 H
|
| 160 |
+
ATOM 159 HA PHE A 10 114.642 139.721 12.771 1.00 0.00 H
|
| 161 |
+
ATOM 160 HB2 PHE A 10 113.631 137.906 13.755 1.00 0.00 H
|
| 162 |
+
ATOM 161 HB3 PHE A 10 112.210 138.408 13.353 1.00 0.00 H
|
| 163 |
+
ATOM 162 HD1 PHE A 10 115.210 137.321 11.706 1.00 0.00 H
|
| 164 |
+
ATOM 163 HD2 PHE A 10 111.187 137.451 11.496 1.00 0.00 H
|
| 165 |
+
ATOM 164 HE1 PHE A 10 115.258 135.983 9.789 1.00 0.00 H
|
| 166 |
+
ATOM 165 HE2 PHE A 10 111.225 136.124 9.608 1.00 0.00 H
|
| 167 |
+
ATOM 166 HZ PHE A 10 113.247 135.376 8.753 1.00 0.00 H
|
| 168 |
+
ATOM 167 N ASN A 11 113.804 140.599 10.595 1.00 0.00 N
|
| 169 |
+
ATOM 168 CA ASN A 11 113.240 141.171 9.373 1.00 0.00 C
|
| 170 |
+
ATOM 169 C ASN A 11 113.196 140.139 8.255 1.00 0.00 C
|
| 171 |
+
ATOM 170 O ASN A 11 112.247 140.089 7.501 1.00 0.00 O
|
| 172 |
+
ATOM 171 CB ASN A 11 114.006 142.407 8.926 1.00 0.00 C
|
| 173 |
+
ATOM 172 CG ASN A 11 113.721 143.591 9.810 1.00 0.00 C
|
| 174 |
+
ATOM 173 OD1 ASN A 11 112.560 143.994 9.984 1.00 0.00 O
|
| 175 |
+
ATOM 174 ND2 ASN A 11 114.755 144.124 10.420 1.00 0.00 N
|
| 176 |
+
ATOM 175 H ASN A 11 114.635 140.385 10.547 1.00 0.00 H
|
| 177 |
+
ATOM 176 HA ASN A 11 112.331 141.442 9.577 1.00 0.00 H
|
| 178 |
+
ATOM 177 HB2 ASN A 11 114.957 142.219 8.935 1.00 0.00 H
|
| 179 |
+
ATOM 178 HB3 ASN A 11 113.768 142.622 8.011 1.00 0.00 H
|
| 180 |
+
ATOM 179 HD21 ASN A 11 114.642 144.779 10.965 1.00 0.00 H
|
| 181 |
+
ATOM 180 HD22 ASN A 11 115.545 143.818 10.274 1.00 0.00 H
|
| 182 |
+
ATOM 181 N GLY A 12 114.246 139.337 8.137 1.00 0.00 N
|
| 183 |
+
ATOM 182 CA GLY A 12 114.294 138.304 7.105 1.00 0.00 C
|
| 184 |
+
ATOM 183 C GLY A 12 114.698 138.786 5.718 1.00 0.00 C
|
| 185 |
+
ATOM 184 O GLY A 12 114.475 139.953 5.372 1.00 0.00 O
|
| 186 |
+
ATOM 185 H GLY A 12 114.941 139.372 8.642 1.00 0.00 H
|
| 187 |
+
ATOM 186 HA2 GLY A 12 114.917 137.616 7.386 1.00 0.00 H
|
| 188 |
+
ATOM 187 HA3 GLY A 12 113.420 137.888 7.044 1.00 0.00 H
|
| 189 |
+
ATOM 188 N ASN A 13 115.386 137.926 4.962 1.00 0.00 N
|
| 190 |
+
ATOM 189 CA ASN A 13 115.784 138.295 3.617 1.00 0.00 C
|
| 191 |
+
ATOM 190 C ASN A 13 114.879 137.712 2.538 1.00 0.00 C
|
| 192 |
+
ATOM 191 O ASN A 13 114.980 138.095 1.369 1.00 0.00 O
|
| 193 |
+
ATOM 192 CB ASN A 13 117.252 137.956 3.344 1.00 0.00 C
|
| 194 |
+
ATOM 193 CG ASN A 13 118.201 138.865 4.108 1.00 0.00 C
|
| 195 |
+
ATOM 194 OD1 ASN A 13 118.418 140.030 3.731 1.00 0.00 O
|
| 196 |
+
ATOM 195 ND2 ASN A 13 118.736 138.361 5.214 1.00 0.00 N
|
| 197 |
+
ATOM 196 H ASN A 13 115.625 137.138 5.210 1.00 0.00 H
|
| 198 |
+
ATOM 197 HA ASN A 13 115.682 139.259 3.571 1.00 0.00 H
|
| 199 |
+
ATOM 198 HB2 ASN A 13 117.421 137.033 3.591 1.00 0.00 H
|
| 200 |
+
ATOM 199 HB3 ASN A 13 117.429 138.032 2.393 1.00 0.00 H
|
| 201 |
+
ATOM 200 HD21 ASN A 13 119.255 138.845 5.700 1.00 0.00 H
|
| 202 |
+
ATOM 201 HD22 ASN A 13 118.564 137.551 5.444 1.00 0.00 H
|
| 203 |
+
ATOM 202 N ASP A 14 113.990 136.802 2.926 1.00 0.00 N
|
| 204 |
+
ATOM 203 CA ASP A 14 113.066 136.185 1.974 1.00 0.00 C
|
| 205 |
+
ATOM 204 C ASP A 14 111.661 136.773 2.108 1.00 0.00 C
|
| 206 |
+
ATOM 205 O ASP A 14 111.190 137.068 3.218 1.00 0.00 O
|
| 207 |
+
ATOM 206 CB ASP A 14 113.006 134.664 2.174 1.00 0.00 C
|
| 208 |
+
ATOM 207 CG ASP A 14 114.353 133.992 1.956 1.00 0.00 C
|
| 209 |
+
ATOM 208 OD1 ASP A 14 115.195 134.572 1.243 1.00 0.00 O
|
| 210 |
+
ATOM 209 OD2 ASP A 14 114.576 132.892 2.505 1.00 0.00 O
|
| 211 |
+
ATOM 210 H ASP A 14 113.904 136.527 3.736 1.00 0.00 H
|
| 212 |
+
ATOM 211 HA ASP A 14 113.401 136.374 1.083 1.00 0.00 H
|
| 213 |
+
ATOM 212 HB2 ASP A 14 112.694 134.471 3.072 1.00 0.00 H
|
| 214 |
+
ATOM 213 HB3 ASP A 14 112.357 134.286 1.561 1.00 0.00 H
|
| 215 |
+
ATOM 214 N GLU A 15 110.958 136.870 0.987 1.00 0.00 N
|
| 216 |
+
ATOM 215 CA GLU A 15 109.620 137.428 0.991 1.00 0.00 C
|
| 217 |
+
ATOM 216 C GLU A 15 108.595 136.617 1.814 1.00 0.00 C
|
| 218 |
+
ATOM 217 O GLU A 15 107.593 137.160 2.291 1.00 0.00 O
|
| 219 |
+
ATOM 218 CB GLU A 15 109.152 137.618 -0.446 1.00 0.00 C
|
| 220 |
+
ATOM 219 CG GLU A 15 109.974 138.646 -1.248 1.00 0.00 C
|
| 221 |
+
ATOM 220 CD GLU A 15 109.651 140.111 -0.902 1.00 0.00 C
|
| 222 |
+
ATOM 221 OE1 GLU A 15 108.678 140.393 -0.158 1.00 0.00 O
|
| 223 |
+
ATOM 222 OE2 GLU A 15 110.383 140.993 -1.392 1.00 0.00 O
|
| 224 |
+
ATOM 223 H GLU A 15 111.240 136.618 0.215 1.00 0.00 H
|
| 225 |
+
ATOM 224 HA GLU A 15 109.672 138.285 1.442 1.00 0.00 H
|
| 226 |
+
ATOM 225 HB2 GLU A 15 109.188 136.763 -0.903 1.00 0.00 H
|
| 227 |
+
ATOM 226 HB3 GLU A 15 108.223 137.897 -0.439 1.00 0.00 H
|
| 228 |
+
ATOM 227 HG2 GLU A 15 110.918 138.486 -1.090 1.00 0.00 H
|
| 229 |
+
ATOM 228 HG3 GLU A 15 109.817 138.504 -2.195 1.00 0.00 H
|
| 230 |
+
ATOM 229 N GLU A 16 108.870 135.336 2.026 1.00 0.00 N
|
| 231 |
+
ATOM 230 CA GLU A 16 107.980 134.476 2.814 1.00 0.00 C
|
| 232 |
+
ATOM 231 C GLU A 16 108.102 134.705 4.326 1.00 0.00 C
|
| 233 |
+
ATOM 232 O GLU A 16 107.294 134.167 5.096 1.00 0.00 O
|
| 234 |
+
ATOM 233 CB GLU A 16 108.272 132.991 2.534 1.00 0.00 C
|
| 235 |
+
ATOM 234 CG GLU A 16 109.601 132.509 3.092 1.00 0.00 C
|
| 236 |
+
ATOM 235 CD GLU A 16 109.774 130.979 3.019 1.00 0.00 C
|
| 237 |
+
ATOM 236 OE1 GLU A 16 108.873 130.272 2.525 1.00 0.00 O
|
| 238 |
+
ATOM 237 OE2 GLU A 16 110.822 130.474 3.466 1.00 0.00 O
|
| 239 |
+
ATOM 238 H GLU A 16 109.570 134.939 1.722 1.00 0.00 H
|
| 240 |
+
ATOM 239 HA GLU A 16 107.080 134.712 2.540 1.00 0.00 H
|
| 241 |
+
ATOM 240 HB2 GLU A 16 107.559 132.453 2.912 1.00 0.00 H
|
| 242 |
+
ATOM 241 HB3 GLU A 16 108.261 132.843 1.575 1.00 0.00 H
|
| 243 |
+
ATOM 242 HG2 GLU A 16 110.323 132.934 2.603 1.00 0.00 H
|
| 244 |
+
ATOM 243 HG3 GLU A 16 109.679 132.793 4.016 1.00 0.00 H
|
| 245 |
+
ATOM 244 N ASP A 17 109.137 135.440 4.738 1.00 0.00 N
|
| 246 |
+
ATOM 245 CA ASP A 17 109.413 135.688 6.148 1.00 0.00 C
|
| 247 |
+
ATOM 246 C ASP A 17 108.460 136.665 6.805 1.00 0.00 C
|
| 248 |
+
ATOM 247 O ASP A 17 108.043 137.635 6.186 1.00 0.00 O
|
| 249 |
+
ATOM 248 CB ASP A 17 110.849 136.219 6.345 1.00 0.00 C
|
| 250 |
+
ATOM 249 CG ASP A 17 111.922 135.244 5.881 1.00 0.00 C
|
| 251 |
+
ATOM 250 OD1 ASP A 17 111.621 134.059 5.688 1.00 0.00 O
|
| 252 |
+
ATOM 251 OD2 ASP A 17 113.086 135.675 5.734 1.00 0.00 O
|
| 253 |
+
ATOM 252 H ASP A 17 109.699 135.809 4.202 1.00 0.00 H
|
| 254 |
+
ATOM 253 HA ASP A 17 109.295 134.825 6.575 1.00 0.00 H
|
| 255 |
+
ATOM 254 HB2 ASP A 17 110.948 137.053 5.860 1.00 0.00 H
|
| 256 |
+
ATOM 255 HB3 ASP A 17 110.987 136.419 7.284 1.00 0.00 H
|
| 257 |
+
ATOM 256 N LEU A 18 108.130 136.403 8.063 1.00 0.00 N
|
| 258 |
+
ATOM 257 CA LEU A 18 107.258 137.299 8.832 1.00 0.00 C
|
| 259 |
+
ATOM 258 C LEU A 18 108.144 138.159 9.739 1.00 0.00 C
|
| 260 |
+
ATOM 259 O LEU A 18 108.737 137.637 10.689 1.00 0.00 O
|
| 261 |
+
ATOM 260 CB LEU A 18 106.291 136.492 9.708 1.00 0.00 C
|
| 262 |
+
ATOM 261 CG LEU A 18 105.376 137.334 10.621 1.00 0.00 C
|
| 263 |
+
ATOM 262 CD1 LEU A 18 104.394 138.202 9.781 1.00 0.00 C
|
| 264 |
+
ATOM 263 CD2 LEU A 18 104.610 136.379 11.562 1.00 0.00 C
|
| 265 |
+
ATOM 264 H LEU A 18 108.399 135.710 8.496 1.00 0.00 H
|
| 266 |
+
ATOM 265 HA LEU A 18 106.741 137.848 8.222 1.00 0.00 H
|
| 267 |
+
ATOM 266 HB2 LEU A 18 105.734 135.945 9.132 1.00 0.00 H
|
| 268 |
+
ATOM 267 HB3 LEU A 18 106.808 135.886 10.262 1.00 0.00 H
|
| 269 |
+
ATOM 268 HG LEU A 18 105.914 137.946 11.147 1.00 0.00 H
|
| 270 |
+
ATOM 269 HD11 LEU A 18 103.831 138.721 10.376 1.00 0.00 H
|
| 271 |
+
ATOM 270 HD12 LEU A 18 104.899 138.802 9.210 1.00 0.00 H
|
| 272 |
+
ATOM 271 HD13 LEU A 18 103.839 137.625 9.233 1.00 0.00 H
|
| 273 |
+
ATOM 272 HD21 LEU A 18 104.029 136.894 12.144 1.00 0.00 H
|
| 274 |
+
ATOM 273 HD22 LEU A 18 104.076 135.764 11.035 1.00 0.00 H
|
| 275 |
+
ATOM 274 HD23 LEU A 18 105.243 135.878 12.100 1.00 0.00 H
|
| 276 |
+
ATOM 275 N PRO A 19 108.264 139.471 9.453 1.00 0.00 N
|
| 277 |
+
ATOM 276 CA PRO A 19 109.105 140.320 10.315 1.00 0.00 C
|
| 278 |
+
ATOM 277 C PRO A 19 108.405 140.464 11.658 1.00 0.00 C
|
| 279 |
+
ATOM 278 O PRO A 19 107.177 140.389 11.718 1.00 0.00 O
|
| 280 |
+
ATOM 279 CB PRO A 19 109.093 141.679 9.585 1.00 0.00 C
|
| 281 |
+
ATOM 280 CG PRO A 19 108.770 141.314 8.122 1.00 0.00 C
|
| 282 |
+
ATOM 281 CD PRO A 19 107.730 140.238 8.310 1.00 0.00 C
|
| 283 |
+
ATOM 282 HA PRO A 19 109.999 139.976 10.466 1.00 0.00 H
|
| 284 |
+
ATOM 283 HB2 PRO A 19 108.426 142.276 9.958 1.00 0.00 H
|
| 285 |
+
ATOM 284 HB3 PRO A 19 109.949 142.129 9.658 1.00 0.00 H
|
| 286 |
+
ATOM 285 HG2 PRO A 19 108.427 142.072 7.623 1.00 0.00 H
|
| 287 |
+
ATOM 286 HG3 PRO A 19 109.550 140.990 7.645 1.00 0.00 H
|
| 288 |
+
ATOM 287 HD2 PRO A 19 106.856 140.611 8.503 1.00 0.00 H
|
| 289 |
+
ATOM 288 HD3 PRO A 19 107.635 139.686 7.518 1.00 0.00 H
|
| 290 |
+
ATOM 289 N PHE A 20 109.169 140.644 12.731 1.00 0.00 N
|
| 291 |
+
ATOM 290 CA PHE A 20 108.619 140.872 14.080 1.00 0.00 C
|
| 292 |
+
ATOM 291 C PHE A 20 109.657 141.611 14.907 1.00 0.00 C
|
| 293 |
+
ATOM 292 O PHE A 20 110.812 141.763 14.488 1.00 0.00 O
|
| 294 |
+
ATOM 293 CB PHE A 20 108.192 139.569 14.787 1.00 0.00 C
|
| 295 |
+
ATOM 294 CG PHE A 20 109.265 138.508 14.844 1.00 0.00 C
|
| 296 |
+
ATOM 295 CD1 PHE A 20 110.265 138.544 15.833 1.00 0.00 C
|
| 297 |
+
ATOM 296 CD2 PHE A 20 109.234 137.432 13.959 1.00 0.00 C
|
| 298 |
+
ATOM 297 CE1 PHE A 20 111.215 137.509 15.944 1.00 0.00 C
|
| 299 |
+
ATOM 298 CE2 PHE A 20 110.171 136.385 14.055 1.00 0.00 C
|
| 300 |
+
ATOM 299 CZ PHE A 20 111.168 136.418 15.053 1.00 0.00 C
|
| 301 |
+
ATOM 300 H PHE A 20 110.029 140.638 12.704 1.00 0.00 H
|
| 302 |
+
ATOM 301 HA PHE A 20 107.812 141.403 13.989 1.00 0.00 H
|
| 303 |
+
ATOM 302 HB2 PHE A 20 107.914 139.781 15.692 1.00 0.00 H
|
| 304 |
+
ATOM 303 HB3 PHE A 20 107.417 139.205 14.330 1.00 0.00 H
|
| 305 |
+
ATOM 304 HD1 PHE A 20 110.300 139.262 16.423 1.00 0.00 H
|
| 306 |
+
ATOM 305 HD2 PHE A 20 108.584 137.405 13.294 1.00 0.00 H
|
| 307 |
+
ATOM 306 HE1 PHE A 20 111.870 137.546 16.603 1.00 0.00 H
|
| 308 |
+
ATOM 307 HE2 PHE A 20 110.133 135.671 13.460 1.00 0.00 H
|
| 309 |
+
ATOM 308 HZ PHE A 20 111.787 135.728 15.122 1.00 0.00 H
|
| 310 |
+
ATOM 309 N LYS A 21 109.244 142.067 16.083 1.00 0.00 N
|
| 311 |
+
ATOM 310 CA LYS A 21 110.119 142.804 17.006 1.00 0.00 C
|
| 312 |
+
ATOM 311 C LYS A 21 110.168 142.077 18.343 1.00 0.00 C
|
| 313 |
+
ATOM 312 O LYS A 21 109.181 141.427 18.763 1.00 0.00 O
|
| 314 |
+
ATOM 313 CB LYS A 21 109.575 144.222 17.273 1.00 0.00 C
|
| 315 |
+
ATOM 314 CG LYS A 21 109.504 145.148 16.062 1.00 0.00 C
|
| 316 |
+
ATOM 315 CD LYS A 21 110.878 145.514 15.522 1.00 0.00 C
|
| 317 |
+
ATOM 316 CE LYS A 21 110.716 146.412 14.316 1.00 0.00 C
|
| 318 |
+
ATOM 317 NZ LYS A 21 111.983 146.614 13.606 1.00 0.00 N
|
| 319 |
+
ATOM 318 H LYS A 21 108.443 141.960 16.376 1.00 0.00 H
|
| 320 |
+
ATOM 319 HA LYS A 21 110.998 142.861 16.600 1.00 0.00 H
|
| 321 |
+
ATOM 320 HB2 LYS A 21 108.685 144.142 17.650 1.00 0.00 H
|
| 322 |
+
ATOM 321 HB3 LYS A 21 110.132 144.642 17.947 1.00 0.00 H
|
| 323 |
+
ATOM 322 HG2 LYS A 21 108.989 144.719 15.361 1.00 0.00 H
|
| 324 |
+
ATOM 323 HG3 LYS A 21 109.030 145.958 16.306 1.00 0.00 H
|
| 325 |
+
ATOM 324 HD2 LYS A 21 111.397 145.964 16.207 1.00 0.00 H
|
| 326 |
+
ATOM 325 HD3 LYS A 21 111.366 144.712 15.278 1.00 0.00 H
|
| 327 |
+
ATOM 326 HE2 LYS A 21 110.065 146.024 13.710 1.00 0.00 H
|
| 328 |
+
ATOM 327 HE3 LYS A 21 110.364 147.271 14.598 1.00 0.00 H
|
| 329 |
+
ATOM 328 HZ1 LYS A 21 111.970 147.403 13.194 1.00 0.00 H
|
| 330 |
+
ATOM 329 HZ2 LYS A 21 112.656 146.594 14.188 1.00 0.00 H
|
| 331 |
+
ATOM 330 HZ3 LYS A 21 112.093 145.968 13.004 1.00 0.00 H
|
| 332 |
+
ATOM 331 N LYS A 22 111.302 142.212 19.025 1.00 0.00 N
|
| 333 |
+
ATOM 332 CA LYS A 22 111.477 141.607 20.339 1.00 0.00 C
|
| 334 |
+
ATOM 333 C LYS A 22 110.242 141.908 21.205 1.00 0.00 C
|
| 335 |
+
ATOM 334 O LYS A 22 109.804 143.049 21.289 1.00 0.00 O
|
| 336 |
+
ATOM 335 CB LYS A 22 112.735 142.160 21.026 1.00 0.00 C
|
| 337 |
+
ATOM 336 CG LYS A 22 112.917 141.637 22.424 1.00 0.00 C
|
| 338 |
+
ATOM 337 CD LYS A 22 114.276 142.039 22.971 1.00 0.00 C
|
| 339 |
+
ATOM 338 CE LYS A 22 114.510 141.545 24.410 1.00 0.00 C
|
| 340 |
+
ATOM 339 NZ LYS A 22 113.783 142.371 25.417 1.00 0.00 N
|
| 341 |
+
ATOM 340 H LYS A 22 111.984 142.652 18.742 1.00 0.00 H
|
| 342 |
+
ATOM 341 HA LYS A 22 111.580 140.648 20.232 1.00 0.00 H
|
| 343 |
+
ATOM 342 HB2 LYS A 22 113.514 141.931 20.496 1.00 0.00 H
|
| 344 |
+
ATOM 343 HB3 LYS A 22 112.684 143.128 21.052 1.00 0.00 H
|
| 345 |
+
ATOM 344 HG2 LYS A 22 112.216 141.983 22.998 1.00 0.00 H
|
| 346 |
+
ATOM 345 HG3 LYS A 22 112.834 140.671 22.427 1.00 0.00 H
|
| 347 |
+
ATOM 346 HD2 LYS A 22 114.970 141.683 22.394 1.00 0.00 H
|
| 348 |
+
ATOM 347 HD3 LYS A 22 114.356 143.005 22.948 1.00 0.00 H
|
| 349 |
+
ATOM 348 HE2 LYS A 22 114.222 140.622 24.484 1.00 0.00 H
|
| 350 |
+
ATOM 349 HE3 LYS A 22 115.460 141.563 24.605 1.00 0.00 H
|
| 351 |
+
ATOM 350 HZ1 LYS A 22 114.213 142.336 26.196 1.00 0.00 H
|
| 352 |
+
ATOM 351 HZ2 LYS A 22 113.745 143.215 25.137 1.00 0.00 H
|
| 353 |
+
ATOM 352 HZ3 LYS A 22 112.957 142.055 25.520 1.00 0.00 H
|
| 354 |
+
ATOM 353 N GLY A 23 109.676 140.877 21.820 1.00 0.00 N
|
| 355 |
+
ATOM 354 CA GLY A 23 108.521 141.094 22.669 1.00 0.00 C
|
| 356 |
+
ATOM 355 C GLY A 23 107.194 140.701 22.055 1.00 0.00 C
|
| 357 |
+
ATOM 356 O GLY A 23 106.242 140.441 22.792 1.00 0.00 O
|
| 358 |
+
ATOM 357 H GLY A 23 109.941 140.061 21.760 1.00 0.00 H
|
| 359 |
+
ATOM 358 HA2 GLY A 23 108.642 140.594 23.491 1.00 0.00 H
|
| 360 |
+
ATOM 359 HA3 GLY A 23 108.485 142.033 22.910 1.00 0.00 H
|
| 361 |
+
ATOM 360 N ASP A 24 107.108 140.684 20.722 1.00 0.00 N
|
| 362 |
+
ATOM 361 CA ASP A 24 105.868 140.296 20.029 1.00 0.00 C
|
| 363 |
+
ATOM 362 C ASP A 24 105.460 138.867 20.379 1.00 0.00 C
|
| 364 |
+
ATOM 363 O ASP A 24 106.331 137.980 20.521 1.00 0.00 O
|
| 365 |
+
ATOM 364 CB ASP A 24 106.052 140.291 18.510 1.00 0.00 C
|
| 366 |
+
ATOM 365 CG ASP A 24 106.144 141.675 17.898 1.00 0.00 C
|
| 367 |
+
ATOM 366 OD1 ASP A 24 105.867 142.690 18.588 1.00 0.00 O
|
| 368 |
+
ATOM 367 OD2 ASP A 24 106.473 141.714 16.686 1.00 0.00 O
|
| 369 |
+
ATOM 368 H ASP A 24 107.756 140.894 20.197 1.00 0.00 H
|
| 370 |
+
ATOM 369 HA ASP A 24 105.202 140.943 20.310 1.00 0.00 H
|
| 371 |
+
ATOM 370 HB2 ASP A 24 106.858 139.796 18.292 1.00 0.00 H
|
| 372 |
+
ATOM 371 HB3 ASP A 24 105.309 139.816 18.105 1.00 0.00 H
|
| 373 |
+
ATOM 372 N ILE A 25 104.150 138.635 20.433 1.00 0.00 N
|
| 374 |
+
ATOM 373 CA ILE A 25 103.604 137.302 20.693 1.00 0.00 C
|
| 375 |
+
ATOM 374 C ILE A 25 103.067 136.801 19.347 1.00 0.00 C
|
| 376 |
+
ATOM 375 O ILE A 25 102.258 137.483 18.694 1.00 0.00 O
|
| 377 |
+
ATOM 376 CB ILE A 25 102.475 137.322 21.753 1.00 0.00 C
|
| 378 |
+
ATOM 377 CG1 ILE A 25 102.980 137.960 23.056 1.00 0.00 C
|
| 379 |
+
ATOM 378 CG2 ILE A 25 101.974 135.872 22.004 1.00 0.00 C
|
| 380 |
+
ATOM 379 CD1 ILE A 25 104.080 137.200 23.704 1.00 0.00 C
|
| 381 |
+
ATOM 380 H ILE A 25 103.553 139.244 20.320 1.00 0.00 H
|
| 382 |
+
ATOM 381 HA ILE A 25 104.292 136.721 21.054 1.00 0.00 H
|
| 383 |
+
ATOM 382 HB ILE A 25 101.734 137.856 21.425 1.00 0.00 H
|
| 384 |
+
ATOM 383 HG12 ILE A 25 103.287 138.861 22.868 1.00 0.00 H
|
| 385 |
+
ATOM 384 HG13 ILE A 25 102.240 138.036 23.678 1.00 0.00 H
|
| 386 |
+
ATOM 385 HG21 ILE A 25 101.267 135.884 22.668 1.00 0.00 H
|
| 387 |
+
ATOM 386 HG22 ILE A 25 101.633 135.499 21.176 1.00 0.00 H
|
| 388 |
+
ATOM 387 HG23 ILE A 25 102.709 135.327 22.325 1.00 0.00 H
|
| 389 |
+
ATOM 388 HD11 ILE A 25 104.352 137.654 24.517 1.00 0.00 H
|
| 390 |
+
ATOM 389 HD12 ILE A 25 103.772 136.306 23.920 1.00 0.00 H
|
| 391 |
+
ATOM 390 HD13 ILE A 25 104.835 137.144 23.098 1.00 0.00 H
|
| 392 |
+
ATOM 391 N LEU A 26 103.540 135.628 18.923 1.00 0.00 N
|
| 393 |
+
ATOM 392 CA LEU A 26 103.144 135.067 17.638 1.00 0.00 C
|
| 394 |
+
ATOM 393 C LEU A 26 102.501 133.727 17.871 1.00 0.00 C
|
| 395 |
+
ATOM 394 O LEU A 26 102.852 133.023 18.826 1.00 0.00 O
|
| 396 |
+
ATOM 395 CB LEU A 26 104.362 134.895 16.724 1.00 0.00 C
|
| 397 |
+
ATOM 396 CG LEU A 26 105.296 136.103 16.568 1.00 0.00 C
|
| 398 |
+
ATOM 397 CD1 LEU A 26 106.671 135.692 16.084 1.00 0.00 C
|
| 399 |
+
ATOM 398 CD2 LEU A 26 104.694 137.083 15.633 1.00 0.00 C
|
| 400 |
+
ATOM 399 H LEU A 26 104.093 135.143 19.369 1.00 0.00 H
|
| 401 |
+
ATOM 400 HA LEU A 26 102.519 135.671 17.207 1.00 0.00 H
|
| 402 |
+
ATOM 401 HB2 LEU A 26 104.886 134.150 17.058 1.00 0.00 H
|
| 403 |
+
ATOM 402 HB3 LEU A 26 104.044 134.645 15.842 1.00 0.00 H
|
| 404 |
+
ATOM 403 HG LEU A 26 105.406 136.512 17.441 1.00 0.00 H
|
| 405 |
+
ATOM 404 HD11 LEU A 26 107.232 136.478 15.997 1.00 0.00 H
|
| 406 |
+
ATOM 405 HD12 LEU A 26 107.069 135.080 16.722 1.00 0.00 H
|
| 407 |
+
ATOM 406 HD13 LEU A 26 106.593 135.254 15.222 1.00 0.00 H
|
| 408 |
+
ATOM 407 HD21 LEU A 26 105.287 137.845 15.537 1.00 0.00 H
|
| 409 |
+
ATOM 408 HD22 LEU A 26 104.561 136.666 14.768 1.00 0.00 H
|
| 410 |
+
ATOM 409 HD23 LEU A 26 103.839 137.381 15.982 1.00 0.00 H
|
| 411 |
+
ATOM 410 N ARG A 27 101.508 133.396 17.051 1.00 0.00 N
|
| 412 |
+
ATOM 411 CA ARG A 27 100.838 132.111 17.189 1.00 0.00 C
|
| 413 |
+
ATOM 412 C ARG A 27 101.387 131.194 16.101 1.00 0.00 C
|
| 414 |
+
ATOM 413 O ARG A 27 101.457 131.567 14.928 1.00 0.00 O
|
| 415 |
+
ATOM 414 CB ARG A 27 99.318 132.235 17.070 1.00 0.00 C
|
| 416 |
+
ATOM 415 CG ARG A 27 98.607 130.915 17.488 1.00 0.00 C
|
| 417 |
+
ATOM 416 CD ARG A 27 97.095 131.017 17.362 1.00 0.00 C
|
| 418 |
+
ATOM 417 NE ARG A 27 96.679 131.352 16.001 1.00 0.00 N
|
| 419 |
+
ATOM 418 CZ ARG A 27 96.656 130.488 14.980 1.00 0.00 C
|
| 420 |
+
ATOM 419 NH1 ARG A 27 97.021 129.221 15.164 1.00 0.00 N
|
| 421 |
+
ATOM 420 NH2 ARG A 27 96.294 130.905 13.769 1.00 0.00 N
|
| 422 |
+
ATOM 421 H ARG A 27 101.211 133.895 16.417 1.00 0.00 H
|
| 423 |
+
ATOM 422 HA ARG A 27 101.011 131.750 18.072 1.00 0.00 H
|
| 424 |
+
ATOM 423 HB2 ARG A 27 99.006 132.964 17.629 1.00 0.00 H
|
| 425 |
+
ATOM 424 HB3 ARG A 27 99.080 132.457 16.156 1.00 0.00 H
|
| 426 |
+
ATOM 425 HG2 ARG A 27 98.928 130.186 16.934 1.00 0.00 H
|
| 427 |
+
ATOM 426 HG3 ARG A 27 98.840 130.699 18.404 1.00 0.00 H
|
| 428 |
+
ATOM 427 HD2 ARG A 27 96.692 130.174 17.624 1.00 0.00 H
|
| 429 |
+
ATOM 428 HD3 ARG A 27 96.765 131.692 17.975 1.00 0.00 H
|
| 430 |
+
ATOM 429 HE ARG A 27 96.432 132.161 15.846 1.00 0.00 H
|
| 431 |
+
ATOM 430 HH11 ARG A 27 97.273 128.955 15.942 1.00 0.00 H
|
| 432 |
+
ATOM 431 HH12 ARG A 27 97.005 128.669 14.505 1.00 0.00 H
|
| 433 |
+
ATOM 432 HH21 ARG A 27 96.076 131.728 13.645 1.00 0.00 H
|
| 434 |
+
ATOM 433 HH22 ARG A 27 96.278 130.352 13.111 1.00 0.00 H
|
| 435 |
+
ATOM 434 N ILE A 28 101.762 129.991 16.493 1.00 0.00 N
|
| 436 |
+
ATOM 435 CA ILE A 28 102.329 129.032 15.556 1.00 0.00 C
|
| 437 |
+
ATOM 436 C ILE A 28 101.230 128.304 14.783 1.00 0.00 C
|
| 438 |
+
ATOM 437 O ILE A 28 100.307 127.714 15.361 1.00 0.00 O
|
| 439 |
+
ATOM 438 CB ILE A 28 103.259 127.985 16.287 1.00 0.00 C
|
| 440 |
+
ATOM 439 CG1 ILE A 28 104.342 128.714 17.096 1.00 0.00 C
|
| 441 |
+
ATOM 440 CG2 ILE A 28 103.887 127.011 15.275 1.00 0.00 C
|
| 442 |
+
ATOM 441 CD1 ILE A 28 105.169 129.725 16.269 1.00 0.00 C
|
| 443 |
+
ATOM 442 H ILE A 28 101.698 129.705 17.302 1.00 0.00 H
|
| 444 |
+
ATOM 443 HA ILE A 28 102.872 129.534 14.928 1.00 0.00 H
|
| 445 |
+
ATOM 444 HB ILE A 28 102.717 127.464 16.900 1.00 0.00 H
|
| 446 |
+
ATOM 445 HG12 ILE A 28 103.922 129.181 17.835 1.00 0.00 H
|
| 447 |
+
ATOM 446 HG13 ILE A 28 104.943 128.057 17.481 1.00 0.00 H
|
| 448 |
+
ATOM 447 HG21 ILE A 28 104.453 126.378 15.743 1.00 0.00 H
|
| 449 |
+
ATOM 448 HG22 ILE A 28 103.185 126.532 14.808 1.00 0.00 H
|
| 450 |
+
ATOM 449 HG23 ILE A 28 104.420 127.508 14.635 1.00 0.00 H
|
| 451 |
+
ATOM 450 HD11 ILE A 28 105.830 130.146 16.840 1.00 0.00 H
|
| 452 |
+
ATOM 451 HD12 ILE A 28 105.617 129.261 15.544 1.00 0.00 H
|
| 453 |
+
ATOM 452 HD13 ILE A 28 104.580 130.403 15.903 1.00 0.00 H
|
| 454 |
+
ATOM 453 N ARG A 29 101.354 128.315 13.473 1.00 0.00 N
|
| 455 |
+
ATOM 454 CA ARG A 29 100.375 127.675 12.627 1.00 0.00 C
|
| 456 |
+
ATOM 455 C ARG A 29 100.838 126.374 12.006 1.00 0.00 C
|
| 457 |
+
ATOM 456 O ARG A 29 100.015 125.480 11.770 1.00 0.00 O
|
| 458 |
+
ATOM 457 CB ARG A 29 99.975 128.618 11.492 1.00 0.00 C
|
| 459 |
+
ATOM 458 CG ARG A 29 99.358 129.941 11.896 1.00 0.00 C
|
| 460 |
+
ATOM 459 CD ARG A 29 99.002 130.747 10.632 1.00 0.00 C
|
| 461 |
+
ATOM 460 NE ARG A 29 97.962 130.086 9.822 1.00 0.00 N
|
| 462 |
+
ATOM 461 CZ ARG A 29 98.128 129.614 8.586 1.00 0.00 C
|
| 463 |
+
ATOM 462 NH1 ARG A 29 99.302 129.711 7.959 1.00 0.00 N
|
| 464 |
+
ATOM 463 NH2 ARG A 29 97.100 129.051 7.967 1.00 0.00 N
|
| 465 |
+
ATOM 464 H ARG A 29 102.003 128.690 13.051 1.00 0.00 H
|
| 466 |
+
ATOM 465 HA ARG A 29 99.629 127.468 13.212 1.00 0.00 H
|
| 467 |
+
ATOM 466 HB2 ARG A 29 100.764 128.802 10.958 1.00 0.00 H
|
| 468 |
+
ATOM 467 HB3 ARG A 29 99.346 128.153 10.918 1.00 0.00 H
|
| 469 |
+
ATOM 468 HG2 ARG A 29 98.562 129.789 12.429 1.00 0.00 H
|
| 470 |
+
ATOM 469 HG3 ARG A 29 99.978 130.443 12.448 1.00 0.00 H
|
| 471 |
+
ATOM 470 HD2 ARG A 29 98.696 131.630 10.890 1.00 0.00 H
|
| 472 |
+
ATOM 471 HD3 ARG A 29 99.799 130.869 10.094 1.00 0.00 H
|
| 473 |
+
ATOM 472 HE ARG A 29 97.183 129.998 10.176 1.00 0.00 H
|
| 474 |
+
ATOM 473 HH11 ARG A 29 99.970 130.084 8.352 1.00 0.00 H
|
| 475 |
+
ATOM 474 HH12 ARG A 29 99.391 129.401 7.162 1.00 0.00 H
|
| 476 |
+
ATOM 475 HH21 ARG A 29 96.339 128.994 8.363 1.00 0.00 H
|
| 477 |
+
ATOM 476 HH22 ARG A 29 97.194 128.743 7.170 1.00 0.00 H
|
| 478 |
+
ATOM 477 N ASP A 30 102.135 126.247 11.731 1.00 0.00 N
|
| 479 |
+
ATOM 478 CA ASP A 30 102.619 125.043 11.066 1.00 0.00 C
|
| 480 |
+
ATOM 479 C ASP A 30 104.120 124.891 11.295 1.00 0.00 C
|
| 481 |
+
ATOM 480 O ASP A 30 104.817 125.886 11.516 1.00 0.00 O
|
| 482 |
+
ATOM 481 CB ASP A 30 102.338 125.177 9.560 1.00 0.00 C
|
| 483 |
+
ATOM 482 CG ASP A 30 102.449 123.858 8.812 1.00 0.00 C
|
| 484 |
+
ATOM 483 OD1 ASP A 30 102.153 122.810 9.403 1.00 0.00 O
|
| 485 |
+
ATOM 484 OD2 ASP A 30 102.827 123.887 7.628 1.00 0.00 O
|
| 486 |
+
ATOM 485 H ASP A 30 102.737 126.832 11.916 1.00 0.00 H
|
| 487 |
+
ATOM 486 HA ASP A 30 102.169 124.262 11.424 1.00 0.00 H
|
| 488 |
+
ATOM 487 HB2 ASP A 30 101.447 125.540 9.434 1.00 0.00 H
|
| 489 |
+
ATOM 488 HB3 ASP A 30 102.961 125.814 9.176 1.00 0.00 H
|
| 490 |
+
ATOM 489 N LYS A 31 104.589 123.647 11.266 1.00 0.00 N
|
| 491 |
+
ATOM 490 CA LYS A 31 106.008 123.337 11.452 1.00 0.00 C
|
| 492 |
+
ATOM 491 C LYS A 31 106.510 122.489 10.277 1.00 0.00 C
|
| 493 |
+
ATOM 492 O LYS A 31 106.732 121.279 10.407 1.00 0.00 O
|
| 494 |
+
ATOM 493 CB LYS A 31 106.239 122.638 12.795 1.00 0.00 C
|
| 495 |
+
ATOM 494 CG LYS A 31 105.753 123.495 13.939 1.00 0.00 C
|
| 496 |
+
ATOM 495 CD LYS A 31 106.119 122.940 15.282 1.00 0.00 C
|
| 497 |
+
ATOM 496 CE LYS A 31 105.682 123.938 16.345 1.00 0.00 C
|
| 498 |
+
ATOM 497 NZ LYS A 31 106.033 123.469 17.697 1.00 0.00 N
|
| 499 |
+
ATOM 498 H LYS A 31 104.094 122.956 11.138 1.00 0.00 H
|
| 500 |
+
ATOM 499 HA LYS A 31 106.516 124.163 11.469 1.00 0.00 H
|
| 501 |
+
ATOM 500 HB2 LYS A 31 105.775 121.786 12.804 1.00 0.00 H
|
| 502 |
+
ATOM 501 HB3 LYS A 31 107.184 122.448 12.907 1.00 0.00 H
|
| 503 |
+
ATOM 502 HG2 LYS A 31 106.126 124.386 13.850 1.00 0.00 H
|
| 504 |
+
ATOM 503 HG3 LYS A 31 104.789 123.584 13.883 1.00 0.00 H
|
| 505 |
+
ATOM 504 HD2 LYS A 31 105.686 122.084 15.424 1.00 0.00 H
|
| 506 |
+
ATOM 505 HD3 LYS A 31 107.075 122.786 15.335 1.00 0.00 H
|
| 507 |
+
ATOM 506 HE2 LYS A 31 106.103 124.796 16.179 1.00 0.00 H
|
| 508 |
+
ATOM 507 HE3 LYS A 31 104.724 124.076 16.287 1.00 0.00 H
|
| 509 |
+
ATOM 508 HZ1 LYS A 31 105.847 124.106 18.290 1.00 0.00 H
|
| 510 |
+
ATOM 509 HZ2 LYS A 31 105.563 122.738 17.889 1.00 0.00 H
|
| 511 |
+
ATOM 510 HZ3 LYS A 31 106.902 123.279 17.729 1.00 0.00 H
|
| 512 |
+
ATOM 511 N PRO A 32 106.661 123.121 9.100 1.00 0.00 N
|
| 513 |
+
ATOM 512 CA PRO A 32 107.124 122.401 7.919 1.00 0.00 C
|
| 514 |
+
ATOM 513 C PRO A 32 108.584 121.970 8.027 1.00 0.00 C
|
| 515 |
+
ATOM 514 O PRO A 32 109.024 121.087 7.287 1.00 0.00 O
|
| 516 |
+
ATOM 515 CB PRO A 32 106.885 123.413 6.795 1.00 0.00 C
|
| 517 |
+
ATOM 516 CG PRO A 32 107.055 124.753 7.486 1.00 0.00 C
|
| 518 |
+
ATOM 517 CD PRO A 32 106.384 124.547 8.797 1.00 0.00 C
|
| 519 |
+
ATOM 518 HA PRO A 32 106.659 121.562 7.778 1.00 0.00 H
|
| 520 |
+
ATOM 519 HB2 PRO A 32 107.521 123.301 6.071 1.00 0.00 H
|
| 521 |
+
ATOM 520 HB3 PRO A 32 105.999 123.318 6.411 1.00 0.00 H
|
| 522 |
+
ATOM 521 HG2 PRO A 32 107.991 124.984 7.595 1.00 0.00 H
|
| 523 |
+
ATOM 522 HG3 PRO A 32 106.642 125.471 6.981 1.00 0.00 H
|
| 524 |
+
ATOM 523 HD2 PRO A 32 106.744 125.135 9.480 1.00 0.00 H
|
| 525 |
+
ATOM 524 HD3 PRO A 32 105.432 124.723 8.744 1.00 0.00 H
|
| 526 |
+
ATOM 525 N GLU A 33 109.317 122.567 8.968 1.00 0.00 N
|
| 527 |
+
ATOM 526 CA GLU A 33 110.730 122.252 9.203 1.00 0.00 C
|
| 528 |
+
ATOM 527 C GLU A 33 110.966 122.356 10.702 1.00 0.00 C
|
| 529 |
+
ATOM 528 O GLU A 33 110.224 123.036 11.410 1.00 0.00 O
|
| 530 |
+
ATOM 529 CB GLU A 33 111.645 123.295 8.559 1.00 0.00 C
|
| 531 |
+
ATOM 530 CG GLU A 33 111.626 123.382 7.063 1.00 0.00 C
|
| 532 |
+
ATOM 531 CD GLU A 33 112.519 124.505 6.580 1.00 0.00 C
|
| 533 |
+
ATOM 532 OE1 GLU A 33 113.641 124.665 7.129 1.00 0.00 O
|
| 534 |
+
ATOM 533 OE2 GLU A 33 112.088 125.229 5.665 1.00 0.00 O
|
| 535 |
+
ATOM 534 H GLU A 33 109.006 123.172 9.494 1.00 0.00 H
|
| 536 |
+
ATOM 535 HA GLU A 33 110.921 121.375 8.836 1.00 0.00 H
|
| 537 |
+
ATOM 536 HB2 GLU A 33 111.408 124.166 8.915 1.00 0.00 H
|
| 538 |
+
ATOM 537 HB3 GLU A 33 112.555 123.112 8.839 1.00 0.00 H
|
| 539 |
+
ATOM 538 HG2 GLU A 33 111.922 122.541 6.682 1.00 0.00 H
|
| 540 |
+
ATOM 539 HG3 GLU A 33 110.718 123.529 6.755 1.00 0.00 H
|
| 541 |
+
ATOM 540 N GLU A 34 112.081 121.797 11.162 1.00 0.00 N
|
| 542 |
+
ATOM 541 CA GLU A 34 112.404 121.852 12.578 1.00 0.00 C
|
| 543 |
+
ATOM 542 C GLU A 34 112.671 123.274 13.091 1.00 0.00 C
|
| 544 |
+
ATOM 543 O GLU A 34 112.167 123.645 14.169 1.00 0.00 O
|
| 545 |
+
ATOM 544 CB GLU A 34 113.619 120.971 12.871 1.00 0.00 C
|
| 546 |
+
ATOM 545 CG GLU A 34 113.362 119.490 12.606 1.00 0.00 C
|
| 547 |
+
ATOM 546 CD GLU A 34 114.640 118.683 12.523 1.00 0.00 C
|
| 548 |
+
ATOM 547 OE1 GLU A 34 115.353 118.582 13.546 1.00 0.00 O
|
| 549 |
+
ATOM 548 OE2 GLU A 34 114.931 118.149 11.429 1.00 0.00 O
|
| 550 |
+
ATOM 549 H GLU A 34 112.657 121.385 10.674 1.00 0.00 H
|
| 551 |
+
ATOM 550 HA GLU A 34 111.621 121.524 13.048 1.00 0.00 H
|
| 552 |
+
ATOM 551 HB2 GLU A 34 114.365 121.267 12.326 1.00 0.00 H
|
| 553 |
+
ATOM 552 HB3 GLU A 34 113.880 121.088 13.798 1.00 0.00 H
|
| 554 |
+
ATOM 553 HG2 GLU A 34 112.802 119.131 13.312 1.00 0.00 H
|
| 555 |
+
ATOM 554 HG3 GLU A 34 112.869 119.394 11.776 1.00 0.00 H
|
| 556 |
+
ATOM 555 N GLN A 35 113.412 124.077 12.309 1.00 0.00 N
|
| 557 |
+
ATOM 556 CA GLN A 35 113.815 125.416 12.739 1.00 0.00 C
|
| 558 |
+
ATOM 557 C GLN A 35 113.145 126.644 12.131 1.00 0.00 C
|
| 559 |
+
ATOM 558 O GLN A 35 113.480 127.765 12.508 1.00 0.00 O
|
| 560 |
+
ATOM 559 CB GLN A 35 115.335 125.569 12.600 1.00 0.00 C
|
| 561 |
+
ATOM 560 CG GLN A 35 116.147 124.448 13.219 1.00 0.00 C
|
| 562 |
+
ATOM 561 CD GLN A 35 115.969 124.314 14.716 1.00 0.00 C
|
| 563 |
+
ATOM 562 OE1 GLN A 35 116.019 123.194 15.252 1.00 0.00 O
|
| 564 |
+
ATOM 563 NE2 GLN A 35 115.781 125.442 15.411 1.00 0.00 N
|
| 565 |
+
ATOM 564 H GLN A 35 113.689 123.859 11.525 1.00 0.00 H
|
| 566 |
+
ATOM 565 HA GLN A 35 113.492 125.428 13.654 1.00 0.00 H
|
| 567 |
+
ATOM 566 HB2 GLN A 35 115.556 125.629 11.658 1.00 0.00 H
|
| 568 |
+
ATOM 567 HB3 GLN A 35 115.601 126.408 13.008 1.00 0.00 H
|
| 569 |
+
ATOM 568 HG2 GLN A 35 115.900 123.610 12.797 1.00 0.00 H
|
| 570 |
+
ATOM 569 HG3 GLN A 35 117.086 124.596 13.026 1.00 0.00 H
|
| 571 |
+
ATOM 570 HE21 GLN A 35 115.752 126.199 15.003 1.00 0.00 H
|
| 572 |
+
ATOM 571 HE22 GLN A 35 115.689 125.410 16.265 1.00 0.00 H
|
| 573 |
+
ATOM 572 N TRP A 36 112.219 126.438 11.196 1.00 0.00 N
|
| 574 |
+
ATOM 573 CA TRP A 36 111.492 127.514 10.542 1.00 0.00 C
|
| 575 |
+
ATOM 574 C TRP A 36 110.015 127.113 10.589 1.00 0.00 C
|
| 576 |
+
ATOM 575 O TRP A 36 109.619 126.069 10.047 1.00 0.00 O
|
| 577 |
+
ATOM 576 CB TRP A 36 111.954 127.666 9.097 1.00 0.00 C
|
| 578 |
+
ATOM 577 CG TRP A 36 113.267 128.377 8.957 1.00 0.00 C
|
| 579 |
+
ATOM 578 CD1 TRP A 36 114.526 127.810 8.839 1.00 0.00 C
|
| 580 |
+
ATOM 579 CD2 TRP A 36 113.463 129.795 8.920 1.00 0.00 C
|
| 581 |
+
ATOM 580 NE1 TRP A 36 115.483 128.803 8.730 1.00 0.00 N
|
| 582 |
+
ATOM 581 CE2 TRP A 36 114.860 130.033 8.773 1.00 0.00 C
|
| 583 |
+
ATOM 582 CE3 TRP A 36 112.591 130.898 8.983 1.00 0.00 C
|
| 584 |
+
ATOM 583 CZ2 TRP A 36 115.403 131.334 8.688 1.00 0.00 C
|
| 585 |
+
ATOM 584 CZ3 TRP A 36 113.143 132.208 8.898 1.00 0.00 C
|
| 586 |
+
ATOM 585 CH2 TRP A 36 114.532 132.403 8.748 1.00 0.00 C
|
| 587 |
+
ATOM 586 H TRP A 36 111.995 125.654 10.922 1.00 0.00 H
|
| 588 |
+
ATOM 587 HA TRP A 36 111.644 128.365 10.983 1.00 0.00 H
|
| 589 |
+
ATOM 588 HB2 TRP A 36 112.027 126.786 8.695 1.00 0.00 H
|
| 590 |
+
ATOM 589 HB3 TRP A 36 111.278 128.151 8.599 1.00 0.00 H
|
| 591 |
+
ATOM 590 HD1 TRP A 36 114.702 126.897 8.834 1.00 0.00 H
|
| 592 |
+
ATOM 591 HE1 TRP A 36 116.329 128.674 8.649 1.00 0.00 H
|
| 593 |
+
ATOM 592 HE3 TRP A 36 111.674 130.774 9.078 1.00 0.00 H
|
| 594 |
+
ATOM 593 HZ2 TRP A 36 116.319 131.466 8.595 1.00 0.00 H
|
| 595 |
+
ATOM 594 HZ3 TRP A 36 112.579 132.946 8.942 1.00 0.00 H
|
| 596 |
+
ATOM 595 HH2 TRP A 36 114.867 133.268 8.688 1.00 0.00 H
|
| 597 |
+
ATOM 596 N TRP A 37 109.212 127.929 11.270 1.00 0.00 N
|
| 598 |
+
ATOM 597 CA TRP A 37 107.788 127.652 11.435 1.00 0.00 C
|
| 599 |
+
ATOM 598 C TRP A 37 106.930 128.761 10.830 1.00 0.00 C
|
| 600 |
+
ATOM 599 O TRP A 37 107.369 129.909 10.700 1.00 0.00 O
|
| 601 |
+
ATOM 600 CB TRP A 37 107.477 127.564 12.937 1.00 0.00 C
|
| 602 |
+
ATOM 601 CG TRP A 37 108.153 126.425 13.672 1.00 0.00 C
|
| 603 |
+
ATOM 602 CD1 TRP A 37 108.813 125.356 13.124 1.00 0.00 C
|
| 604 |
+
ATOM 603 CD2 TRP A 37 108.240 126.251 15.101 1.00 0.00 C
|
| 605 |
+
ATOM 604 NE1 TRP A 37 109.310 124.542 14.118 1.00 0.00 N
|
| 606 |
+
ATOM 605 CE2 TRP A 37 108.970 125.070 15.340 1.00 0.00 C
|
| 607 |
+
ATOM 606 CE3 TRP A 37 107.763 126.991 16.196 1.00 0.00 C
|
| 608 |
+
ATOM 607 CZ2 TRP A 37 109.244 124.606 16.637 1.00 0.00 C
|
| 609 |
+
ATOM 608 CZ3 TRP A 37 108.032 126.538 17.478 1.00 0.00 C
|
| 610 |
+
ATOM 609 CH2 TRP A 37 108.769 125.354 17.690 1.00 0.00 C
|
| 611 |
+
ATOM 610 H TRP A 37 109.477 128.655 11.647 1.00 0.00 H
|
| 612 |
+
ATOM 611 HA TRP A 37 107.583 126.820 10.981 1.00 0.00 H
|
| 613 |
+
ATOM 612 HB2 TRP A 37 107.737 128.399 13.356 1.00 0.00 H
|
| 614 |
+
ATOM 613 HB3 TRP A 37 106.517 127.477 13.049 1.00 0.00 H
|
| 615 |
+
ATOM 614 HD1 TRP A 37 108.911 125.202 12.212 1.00 0.00 H
|
| 616 |
+
ATOM 615 HE1 TRP A 37 109.760 123.820 13.994 1.00 0.00 H
|
| 617 |
+
ATOM 616 HE3 TRP A 37 107.275 127.771 16.063 1.00 0.00 H
|
| 618 |
+
ATOM 617 HZ2 TRP A 37 109.727 123.824 16.779 1.00 0.00 H
|
| 619 |
+
ATOM 618 HZ3 TRP A 37 107.722 127.022 18.209 1.00 0.00 H
|
| 620 |
+
ATOM 619 HH2 TRP A 37 108.938 125.073 18.560 1.00 0.00 H
|
| 621 |
+
ATOM 620 N ASN A 38 105.709 128.429 10.435 1.00 0.00 N
|
| 622 |
+
ATOM 621 CA ASN A 38 104.790 129.455 9.918 1.00 0.00 C
|
| 623 |
+
ATOM 622 C ASN A 38 104.016 129.966 11.147 1.00 0.00 C
|
| 624 |
+
ATOM 623 O ASN A 38 103.523 129.170 11.980 1.00 0.00 O
|
| 625 |
+
ATOM 624 CB ASN A 38 103.813 128.903 8.865 1.00 0.00 C
|
| 626 |
+
ATOM 625 CG ASN A 38 102.938 130.009 8.256 1.00 0.00 C
|
| 627 |
+
ATOM 626 OD1 ASN A 38 101.923 130.428 8.843 1.00 0.00 O
|
| 628 |
+
ATOM 627 ND2 ASN A 38 103.378 130.547 7.115 1.00 0.00 N
|
| 629 |
+
ATOM 628 H ASN A 38 105.389 127.631 10.454 1.00 0.00 H
|
| 630 |
+
ATOM 629 HA ASN A 38 105.287 130.156 9.468 1.00 0.00 H
|
| 631 |
+
ATOM 630 HB2 ASN A 38 104.313 128.463 8.160 1.00 0.00 H
|
| 632 |
+
ATOM 631 HB3 ASN A 38 103.245 128.230 9.273 1.00 0.00 H
|
| 633 |
+
ATOM 632 HD21 ASN A 38 102.956 131.207 6.760 1.00 0.00 H
|
| 634 |
+
ATOM 633 HD22 ASN A 38 104.083 130.233 6.735 1.00 0.00 H
|
| 635 |
+
ATOM 634 N ALA A 39 103.930 131.289 11.261 1.00 0.00 N
|
| 636 |
+
ATOM 635 CA ALA A 39 103.268 131.912 12.398 1.00 0.00 C
|
| 637 |
+
ATOM 636 C ALA A 39 102.378 133.088 11.984 1.00 0.00 C
|
| 638 |
+
ATOM 637 O ALA A 39 102.469 133.594 10.861 1.00 0.00 O
|
| 639 |
+
ATOM 638 CB ALA A 39 104.329 132.379 13.438 1.00 0.00 C
|
| 640 |
+
ATOM 639 H ALA A 39 104.251 131.844 10.687 1.00 0.00 H
|
| 641 |
+
ATOM 640 HA ALA A 39 102.689 131.245 12.798 1.00 0.00 H
|
| 642 |
+
ATOM 641 HB1 ALA A 39 103.882 132.793 14.193 1.00 0.00 H
|
| 643 |
+
ATOM 642 HB2 ALA A 39 104.840 131.614 13.745 1.00 0.00 H
|
| 644 |
+
ATOM 643 HB3 ALA A 39 104.927 133.021 13.025 1.00 0.00 H
|
| 645 |
+
ATOM 644 N GLU A 40 101.546 133.520 12.921 1.00 0.00 N
|
| 646 |
+
ATOM 645 CA GLU A 40 100.621 134.624 12.706 1.00 0.00 C
|
| 647 |
+
ATOM 646 C GLU A 40 100.871 135.670 13.784 1.00 0.00 C
|
| 648 |
+
ATOM 647 O GLU A 40 101.006 135.322 14.971 1.00 0.00 O
|
| 649 |
+
ATOM 648 CB GLU A 40 99.164 134.120 12.805 1.00 0.00 C
|
| 650 |
+
ATOM 649 CG GLU A 40 98.115 135.247 12.684 1.00 0.00 C
|
| 651 |
+
ATOM 650 CD GLU A 40 96.693 134.800 12.971 1.00 0.00 C
|
| 652 |
+
ATOM 651 OE1 GLU A 40 96.436 133.588 12.987 1.00 0.00 O
|
| 653 |
+
ATOM 652 OE2 GLU A 40 95.812 135.666 13.178 1.00 0.00 O
|
| 654 |
+
ATOM 653 H GLU A 40 101.502 133.177 13.708 1.00 0.00 H
|
| 655 |
+
ATOM 654 HA GLU A 40 100.759 135.005 11.825 1.00 0.00 H
|
| 656 |
+
ATOM 655 HB2 GLU A 40 99.007 133.465 12.107 1.00 0.00 H
|
| 657 |
+
ATOM 656 HB3 GLU A 40 99.043 133.665 13.653 1.00 0.00 H
|
| 658 |
+
ATOM 657 HG2 GLU A 40 98.349 135.962 13.297 1.00 0.00 H
|
| 659 |
+
ATOM 658 HG3 GLU A 40 98.153 135.617 11.788 1.00 0.00 H
|
| 660 |
+
ATOM 659 N ASP A 41 100.924 136.943 13.373 1.00 0.00 N
|
| 661 |
+
ATOM 660 CA ASP A 41 101.133 138.043 14.324 1.00 0.00 C
|
| 662 |
+
ATOM 661 C ASP A 41 99.802 138.661 14.798 1.00 0.00 C
|
| 663 |
+
ATOM 662 O ASP A 41 98.722 138.241 14.353 1.00 0.00 O
|
| 664 |
+
ATOM 663 CB ASP A 41 102.139 139.083 13.797 1.00 0.00 C
|
| 665 |
+
ATOM 664 CG ASP A 41 101.626 139.884 12.594 1.00 0.00 C
|
| 666 |
+
ATOM 665 OD1 ASP A 41 100.404 139.998 12.391 1.00 0.00 O
|
| 667 |
+
ATOM 666 OD2 ASP A 41 102.486 140.451 11.876 1.00 0.00 O
|
| 668 |
+
ATOM 667 H ASP A 41 100.842 137.189 12.553 1.00 0.00 H
|
| 669 |
+
ATOM 668 HA ASP A 41 101.542 137.663 15.117 1.00 0.00 H
|
| 670 |
+
ATOM 669 HB2 ASP A 41 102.361 139.698 14.514 1.00 0.00 H
|
| 671 |
+
ATOM 670 HB3 ASP A 41 102.959 138.630 13.547 1.00 0.00 H
|
| 672 |
+
ATOM 671 N SER A 42 99.877 139.648 15.691 1.00 0.00 N
|
| 673 |
+
ATOM 672 CA SER A 42 98.678 140.243 16.268 1.00 0.00 C
|
| 674 |
+
ATOM 673 C SER A 42 97.766 140.989 15.293 1.00 0.00 C
|
| 675 |
+
ATOM 674 O SER A 42 96.628 141.311 15.649 1.00 0.00 O
|
| 676 |
+
ATOM 675 CB SER A 42 99.044 141.114 17.471 1.00 0.00 C
|
| 677 |
+
ATOM 676 OG SER A 42 99.734 142.273 17.087 1.00 0.00 O
|
| 678 |
+
ATOM 677 H SER A 42 100.615 139.986 15.975 1.00 0.00 H
|
| 679 |
+
ATOM 678 HA SER A 42 98.138 139.490 16.555 1.00 0.00 H
|
| 680 |
+
ATOM 679 HB2 SER A 42 98.237 141.362 17.948 1.00 0.00 H
|
| 681 |
+
ATOM 680 HB3 SER A 42 99.591 140.601 18.087 1.00 0.00 H
|
| 682 |
+
ATOM 681 HG SER A 42 99.918 142.728 17.768 1.00 0.00 H
|
| 683 |
+
ATOM 682 N GLU A 43 98.275 141.286 14.093 1.00 0.00 N
|
| 684 |
+
ATOM 683 CA GLU A 43 97.502 141.962 13.044 1.00 0.00 C
|
| 685 |
+
ATOM 684 C GLU A 43 96.967 140.926 12.050 1.00 0.00 C
|
| 686 |
+
ATOM 685 O GLU A 43 96.418 141.296 10.995 1.00 0.00 O
|
| 687 |
+
ATOM 686 CB GLU A 43 98.391 142.924 12.236 1.00 0.00 C
|
| 688 |
+
ATOM 687 CG GLU A 43 98.853 144.162 12.926 1.00 0.00 C
|
| 689 |
+
ATOM 688 CD GLU A 43 99.694 145.035 11.996 1.00 0.00 C
|
| 690 |
+
ATOM 689 OE1 GLU A 43 100.530 144.497 11.233 1.00 0.00 O
|
| 691 |
+
ATOM 690 OE2 GLU A 43 99.490 146.248 12.000 1.00 0.00 O
|
| 692 |
+
ATOM 691 H GLU A 43 99.083 141.100 13.864 1.00 0.00 H
|
| 693 |
+
ATOM 692 HA GLU A 43 96.785 142.448 13.480 1.00 0.00 H
|
| 694 |
+
ATOM 693 HB2 GLU A 43 99.174 142.434 11.940 1.00 0.00 H
|
| 695 |
+
ATOM 694 HB3 GLU A 43 97.904 143.187 11.440 1.00 0.00 H
|
| 696 |
+
ATOM 695 HG2 GLU A 43 98.086 144.666 13.239 1.00 0.00 H
|
| 697 |
+
ATOM 696 HG3 GLU A 43 99.374 143.923 13.708 1.00 0.00 H
|
| 698 |
+
ATOM 697 N GLY A 44 97.263 139.649 12.306 1.00 0.00 N
|
| 699 |
+
ATOM 698 CA GLY A 44 96.811 138.591 11.424 1.00 0.00 C
|
| 700 |
+
ATOM 699 C GLY A 44 97.738 138.274 10.256 1.00 0.00 C
|
| 701 |
+
ATOM 700 O GLY A 44 97.389 137.439 9.428 1.00 0.00 O
|
| 702 |
+
ATOM 701 H GLY A 44 97.722 139.383 12.983 1.00 0.00 H
|
| 703 |
+
ATOM 702 HA2 GLY A 44 96.688 137.784 11.948 1.00 0.00 H
|
| 704 |
+
ATOM 703 HA3 GLY A 44 95.941 138.835 11.070 1.00 0.00 H
|
| 705 |
+
ATOM 704 N LYS A 45 98.911 138.912 10.174 1.00 0.00 N
|
| 706 |
+
ATOM 705 CA LYS A 45 99.841 138.604 9.085 1.00 0.00 C
|
| 707 |
+
ATOM 706 C LYS A 45 100.528 137.257 9.346 1.00 0.00 C
|
| 708 |
+
ATOM 707 O LYS A 45 100.746 136.895 10.508 1.00 0.00 O
|
| 709 |
+
ATOM 708 CB LYS A 45 100.847 139.728 8.910 1.00 0.00 C
|
| 710 |
+
ATOM 709 CG LYS A 45 100.143 141.045 8.648 1.00 0.00 C
|
| 711 |
+
ATOM 710 CD LYS A 45 101.074 142.113 8.118 1.00 0.00 C
|
| 712 |
+
ATOM 711 CE LYS A 45 101.887 141.628 6.945 1.00 0.00 C
|
| 713 |
+
ATOM 712 NZ LYS A 45 103.228 142.227 7.046 1.00 0.00 N
|
| 714 |
+
ATOM 713 H LYS A 45 99.181 139.513 10.726 1.00 0.00 H
|
| 715 |
+
ATOM 714 HA LYS A 45 99.346 138.528 8.254 1.00 0.00 H
|
| 716 |
+
ATOM 715 HB2 LYS A 45 101.396 139.803 9.706 1.00 0.00 H
|
| 717 |
+
ATOM 716 HB3 LYS A 45 101.443 139.523 8.173 1.00 0.00 H
|
| 718 |
+
ATOM 717 HG2 LYS A 45 99.426 140.902 8.011 1.00 0.00 H
|
| 719 |
+
ATOM 718 HG3 LYS A 45 99.734 141.357 9.470 1.00 0.00 H
|
| 720 |
+
ATOM 719 HD2 LYS A 45 100.556 142.889 7.852 1.00 0.00 H
|
| 721 |
+
ATOM 720 HD3 LYS A 45 101.671 142.400 8.827 1.00 0.00 H
|
| 722 |
+
ATOM 721 HE2 LYS A 45 101.946 140.660 6.950 1.00 0.00 H
|
| 723 |
+
ATOM 722 HE3 LYS A 45 101.464 141.882 6.110 1.00 0.00 H
|
| 724 |
+
ATOM 723 HZ1 LYS A 45 103.797 141.770 6.536 1.00 0.00 H
|
| 725 |
+
ATOM 724 HZ2 LYS A 45 103.197 143.073 6.771 1.00 0.00 H
|
| 726 |
+
ATOM 725 HZ3 LYS A 45 103.502 142.201 7.892 1.00 0.00 H
|
| 727 |
+
ATOM 726 N ARG A 46 100.840 136.530 8.267 1.00 0.00 N
|
| 728 |
+
ATOM 727 CA ARG A 46 101.467 135.203 8.336 1.00 0.00 C
|
| 729 |
+
ATOM 728 C ARG A 46 102.808 135.181 7.642 1.00 0.00 C
|
| 730 |
+
ATOM 729 O ARG A 46 103.030 135.906 6.674 1.00 0.00 O
|
| 731 |
+
ATOM 730 CB ARG A 46 100.604 134.165 7.613 1.00 0.00 C
|
| 732 |
+
ATOM 731 CG ARG A 46 99.228 133.942 8.183 1.00 0.00 C
|
| 733 |
+
ATOM 732 CD ARG A 46 98.420 133.034 7.261 1.00 0.00 C
|
| 734 |
+
ATOM 733 NE ARG A 46 97.094 132.782 7.813 1.00 0.00 N
|
| 735 |
+
ATOM 734 CZ ARG A 46 96.137 132.061 7.227 1.00 0.00 C
|
| 736 |
+
ATOM 735 NH1 ARG A 46 96.337 131.498 6.033 1.00 0.00 N
|
| 737 |
+
ATOM 736 NH2 ARG A 46 94.978 131.913 7.849 1.00 0.00 N
|
| 738 |
+
ATOM 737 H ARG A 46 100.691 136.798 7.463 1.00 0.00 H
|
| 739 |
+
ATOM 738 HA ARG A 46 101.566 135.000 9.279 1.00 0.00 H
|
| 740 |
+
ATOM 739 HB2 ARG A 46 100.511 134.436 6.686 1.00 0.00 H
|
| 741 |
+
ATOM 740 HB3 ARG A 46 101.077 133.318 7.615 1.00 0.00 H
|
| 742 |
+
ATOM 741 HG2 ARG A 46 99.296 133.542 9.064 1.00 0.00 H
|
| 743 |
+
ATOM 742 HG3 ARG A 46 98.773 134.792 8.291 1.00 0.00 H
|
| 744 |
+
ATOM 743 HD2 ARG A 46 98.338 133.445 6.386 1.00 0.00 H
|
| 745 |
+
ATOM 744 HD3 ARG A 46 98.888 132.194 7.137 1.00 0.00 H
|
| 746 |
+
ATOM 745 HE ARG A 46 96.914 133.127 8.580 1.00 0.00 H
|
| 747 |
+
ATOM 746 HH11 ARG A 46 97.091 131.598 5.631 1.00 0.00 H
|
| 748 |
+
ATOM 747 HH12 ARG A 46 95.712 131.035 5.666 1.00 0.00 H
|
| 749 |
+
ATOM 748 HH21 ARG A 46 94.852 132.279 8.617 1.00 0.00 H
|
| 750 |
+
ATOM 749 HH22 ARG A 46 94.350 131.451 7.485 1.00 0.00 H
|
| 751 |
+
ATOM 750 N GLY A 47 103.689 134.304 8.111 1.00 0.00 N
|
| 752 |
+
ATOM 751 CA GLY A 47 104.982 134.168 7.471 1.00 0.00 C
|
| 753 |
+
ATOM 752 C GLY A 47 105.893 133.225 8.224 1.00 0.00 C
|
| 754 |
+
ATOM 753 O GLY A 47 105.533 132.743 9.295 1.00 0.00 O
|
| 755 |
+
ATOM 754 H GLY A 47 103.558 133.788 8.787 1.00 0.00 H
|
| 756 |
+
ATOM 755 HA2 GLY A 47 104.861 133.844 6.565 1.00 0.00 H
|
| 757 |
+
ATOM 756 HA3 GLY A 47 105.403 135.040 7.406 1.00 0.00 H
|
| 758 |
+
ATOM 757 N MET A 48 107.075 132.967 7.670 1.00 0.00 N
|
| 759 |
+
ATOM 758 CA MET A 48 108.047 132.070 8.290 1.00 0.00 C
|
| 760 |
+
ATOM 759 C MET A 48 108.885 132.789 9.328 1.00 0.00 C
|
| 761 |
+
ATOM 760 O MET A 48 109.253 133.945 9.134 1.00 0.00 O
|
| 762 |
+
ATOM 761 CB MET A 48 108.970 131.484 7.222 1.00 0.00 C
|
| 763 |
+
ATOM 762 CG MET A 48 108.215 130.720 6.150 1.00 0.00 C
|
| 764 |
+
ATOM 763 SD MET A 48 107.124 129.430 6.836 1.00 0.00 S
|
| 765 |
+
ATOM 764 CE MET A 48 108.385 128.351 7.523 1.00 0.00 C
|
| 766 |
+
ATOM 765 H MET A 48 107.336 133.307 6.924 1.00 0.00 H
|
| 767 |
+
ATOM 766 HA MET A 48 107.553 131.361 8.731 1.00 0.00 H
|
| 768 |
+
ATOM 767 HB2 MET A 48 109.475 132.201 6.808 1.00 0.00 H
|
| 769 |
+
ATOM 768 HB3 MET A 48 109.612 130.892 7.644 1.00 0.00 H
|
| 770 |
+
ATOM 769 HG2 MET A 48 107.684 131.342 5.628 1.00 0.00 H
|
| 771 |
+
ATOM 770 HG3 MET A 48 108.851 130.310 5.542 1.00 0.00 H
|
| 772 |
+
ATOM 771 HE1 MET A 48 107.962 127.585 7.942 1.00 0.00 H
|
| 773 |
+
ATOM 772 HE2 MET A 48 108.973 128.048 6.814 1.00 0.00 H
|
| 774 |
+
ATOM 773 HE3 MET A 48 108.902 128.837 8.185 1.00 0.00 H
|
| 775 |
+
ATOM 774 N ILE A 49 109.148 132.108 10.441 1.00 0.00 N
|
| 776 |
+
ATOM 775 CA ILE A 49 109.949 132.671 11.530 1.00 0.00 C
|
| 777 |
+
ATOM 776 C ILE A 49 111.004 131.667 12.010 1.00 0.00 C
|
| 778 |
+
ATOM 777 O ILE A 49 110.773 130.456 11.999 1.00 0.00 O
|
| 779 |
+
ATOM 778 CB ILE A 49 109.093 133.098 12.759 1.00 0.00 C
|
| 780 |
+
ATOM 779 CG1 ILE A 49 108.451 131.872 13.444 1.00 0.00 C
|
| 781 |
+
ATOM 780 CG2 ILE A 49 108.069 134.123 12.314 1.00 0.00 C
|
| 782 |
+
ATOM 781 CD1 ILE A 49 107.862 132.177 14.829 1.00 0.00 C
|
| 783 |
+
ATOM 782 H ILE A 49 108.868 131.308 10.587 1.00 0.00 H
|
| 784 |
+
ATOM 783 HA ILE A 49 110.371 133.462 11.159 1.00 0.00 H
|
| 785 |
+
ATOM 784 HB ILE A 49 109.661 133.509 13.429 1.00 0.00 H
|
| 786 |
+
ATOM 785 HG12 ILE A 49 107.749 131.523 12.873 1.00 0.00 H
|
| 787 |
+
ATOM 786 HG13 ILE A 49 109.119 131.174 13.532 1.00 0.00 H
|
| 788 |
+
ATOM 787 HG21 ILE A 49 107.531 134.394 13.074 1.00 0.00 H
|
| 789 |
+
ATOM 788 HG22 ILE A 49 108.524 134.897 11.947 1.00 0.00 H
|
| 790 |
+
ATOM 789 HG23 ILE A 49 107.496 133.734 11.635 1.00 0.00 H
|
| 791 |
+
ATOM 790 HD11 ILE A 49 107.477 131.369 15.202 1.00 0.00 H
|
| 792 |
+
ATOM 791 HD12 ILE A 49 108.564 132.500 15.415 1.00 0.00 H
|
| 793 |
+
ATOM 792 HD13 ILE A 49 107.173 132.855 14.746 1.00 0.00 H
|
| 794 |
+
ATOM 793 N PRO A 50 112.203 132.169 12.373 1.00 0.00 N
|
| 795 |
+
ATOM 794 CA PRO A 50 113.291 131.304 12.854 1.00 0.00 C
|
| 796 |
+
ATOM 795 C PRO A 50 113.085 130.933 14.325 1.00 0.00 C
|
| 797 |
+
ATOM 796 O PRO A 50 113.048 131.797 15.209 1.00 0.00 O
|
| 798 |
+
ATOM 797 CB PRO A 50 114.530 132.159 12.632 1.00 0.00 C
|
| 799 |
+
ATOM 798 CG PRO A 50 114.043 133.542 12.860 1.00 0.00 C
|
| 800 |
+
ATOM 799 CD PRO A 50 112.636 133.568 12.241 1.00 0.00 C
|
| 801 |
+
ATOM 800 HA PRO A 50 113.347 130.451 12.396 1.00 0.00 H
|
| 802 |
+
ATOM 801 HB2 PRO A 50 115.241 131.925 13.249 1.00 0.00 H
|
| 803 |
+
ATOM 802 HB3 PRO A 50 114.884 132.048 11.736 1.00 0.00 H
|
| 804 |
+
ATOM 803 HG2 PRO A 50 114.016 133.754 13.806 1.00 0.00 H
|
| 805 |
+
ATOM 804 HG3 PRO A 50 114.625 134.194 12.440 1.00 0.00 H
|
| 806 |
+
ATOM 805 HD2 PRO A 50 112.045 134.175 12.714 1.00 0.00 H
|
| 807 |
+
ATOM 806 HD3 PRO A 50 112.655 133.854 11.314 1.00 0.00 H
|
| 808 |
+
ATOM 807 N VAL A 51 113.015 129.638 14.593 1.00 0.00 N
|
| 809 |
+
ATOM 808 CA VAL A 51 112.789 129.156 15.952 1.00 0.00 C
|
| 810 |
+
ATOM 809 C VAL A 51 113.754 129.702 17.013 1.00 0.00 C
|
| 811 |
+
ATOM 810 O VAL A 51 113.323 130.027 18.109 1.00 0.00 O
|
| 812 |
+
ATOM 811 CB VAL A 51 112.680 127.595 15.976 1.00 0.00 C
|
| 813 |
+
ATOM 812 CG1 VAL A 51 112.482 127.083 17.407 1.00 0.00 C
|
| 814 |
+
ATOM 813 CG2 VAL A 51 111.502 127.161 15.111 1.00 0.00 C
|
| 815 |
+
ATOM 814 H VAL A 51 113.096 129.018 14.002 1.00 0.00 H
|
| 816 |
+
ATOM 815 HA VAL A 51 111.935 129.529 16.221 1.00 0.00 H
|
| 817 |
+
ATOM 816 HB VAL A 51 113.504 127.220 15.628 1.00 0.00 H
|
| 818 |
+
ATOM 817 HG11 VAL A 51 112.417 126.115 17.399 1.00 0.00 H
|
| 819 |
+
ATOM 818 HG12 VAL A 51 113.237 127.351 17.954 1.00 0.00 H
|
| 820 |
+
ATOM 819 HG13 VAL A 51 111.667 127.458 17.775 1.00 0.00 H
|
| 821 |
+
ATOM 820 HG21 VAL A 51 111.431 126.194 15.123 1.00 0.00 H
|
| 822 |
+
ATOM 821 HG22 VAL A 51 110.684 127.549 15.459 1.00 0.00 H
|
| 823 |
+
ATOM 822 HG23 VAL A 51 111.641 127.463 14.200 1.00 0.00 H
|
| 824 |
+
ATOM 823 N PRO A 52 115.072 129.816 16.700 1.00 0.00 N
|
| 825 |
+
ATOM 824 CA PRO A 52 116.012 130.339 17.701 1.00 0.00 C
|
| 826 |
+
ATOM 825 C PRO A 52 115.711 131.755 18.182 1.00 0.00 C
|
| 827 |
+
ATOM 826 O PRO A 52 116.240 132.179 19.215 1.00 0.00 O
|
| 828 |
+
ATOM 827 CB PRO A 52 117.353 130.323 16.960 1.00 0.00 C
|
| 829 |
+
ATOM 828 CG PRO A 52 117.232 129.110 16.102 1.00 0.00 C
|
| 830 |
+
ATOM 829 CD PRO A 52 115.804 129.227 15.559 1.00 0.00 C
|
| 831 |
+
ATOM 830 HA PRO A 52 115.976 129.804 18.509 1.00 0.00 H
|
| 832 |
+
ATOM 831 HB2 PRO A 52 117.484 131.127 16.433 1.00 0.00 H
|
| 833 |
+
ATOM 832 HB3 PRO A 52 118.103 130.259 17.572 1.00 0.00 H
|
| 834 |
+
ATOM 833 HG2 PRO A 52 117.890 129.105 15.389 1.00 0.00 H
|
| 835 |
+
ATOM 834 HG3 PRO A 52 117.359 128.294 16.611 1.00 0.00 H
|
| 836 |
+
ATOM 835 HD2 PRO A 52 115.762 129.793 14.773 1.00 0.00 H
|
| 837 |
+
ATOM 836 HD3 PRO A 52 115.443 128.363 15.306 1.00 0.00 H
|
| 838 |
+
ATOM 837 N TYR A 53 114.923 132.514 17.416 1.00 0.00 N
|
| 839 |
+
ATOM 838 CA TYR A 53 114.618 133.892 17.784 1.00 0.00 C
|
| 840 |
+
ATOM 839 C TYR A 53 113.411 134.028 18.716 1.00 0.00 C
|
| 841 |
+
ATOM 840 O TYR A 53 113.040 135.143 19.088 1.00 0.00 O
|
| 842 |
+
ATOM 841 CB TYR A 53 114.346 134.744 16.544 1.00 0.00 C
|
| 843 |
+
ATOM 842 CG TYR A 53 115.552 135.203 15.757 1.00 0.00 C
|
| 844 |
+
ATOM 843 CD1 TYR A 53 116.627 134.342 15.509 1.00 0.00 C
|
| 845 |
+
ATOM 844 CD2 TYR A 53 115.603 136.510 15.245 1.00 0.00 C
|
| 846 |
+
ATOM 845 CE1 TYR A 53 117.746 134.782 14.760 1.00 0.00 C
|
| 847 |
+
ATOM 846 CE2 TYR A 53 116.703 136.955 14.502 1.00 0.00 C
|
| 848 |
+
ATOM 847 CZ TYR A 53 117.764 136.083 14.265 1.00 0.00 C
|
| 849 |
+
ATOM 848 OH TYR A 53 118.855 136.506 13.534 1.00 0.00 O
|
| 850 |
+
ATOM 849 H TYR A 53 114.558 132.248 16.684 1.00 0.00 H
|
| 851 |
+
ATOM 850 HA TYR A 53 115.406 134.203 18.257 1.00 0.00 H
|
| 852 |
+
ATOM 851 HB2 TYR A 53 113.771 134.238 15.949 1.00 0.00 H
|
| 853 |
+
ATOM 852 HB3 TYR A 53 113.848 135.529 16.820 1.00 0.00 H
|
| 854 |
+
ATOM 853 HD1 TYR A 53 116.607 133.473 15.839 1.00 0.00 H
|
| 855 |
+
ATOM 854 HD2 TYR A 53 114.893 137.090 15.402 1.00 0.00 H
|
| 856 |
+
ATOM 855 HE1 TYR A 53 118.460 134.208 14.601 1.00 0.00 H
|
| 857 |
+
ATOM 856 HE2 TYR A 53 116.725 137.823 14.170 1.00 0.00 H
|
| 858 |
+
ATOM 857 HH TYR A 53 119.118 135.882 13.037 1.00 0.00 H
|
| 859 |
+
ATOM 858 N VAL A 54 112.778 132.910 19.057 1.00 0.00 N
|
| 860 |
+
ATOM 859 CA VAL A 54 111.590 132.964 19.909 1.00 0.00 C
|
| 861 |
+
ATOM 860 C VAL A 54 111.678 131.946 21.044 1.00 0.00 C
|
| 862 |
+
ATOM 861 O VAL A 54 112.477 130.992 21.001 1.00 0.00 O
|
| 863 |
+
ATOM 862 CB VAL A 54 110.302 132.661 19.098 1.00 0.00 C
|
| 864 |
+
ATOM 863 CG1 VAL A 54 110.232 133.524 17.853 1.00 0.00 C
|
| 865 |
+
ATOM 864 CG2 VAL A 54 110.252 131.182 18.723 1.00 0.00 C
|
| 866 |
+
ATOM 865 H VAL A 54 113.014 132.120 18.811 1.00 0.00 H
|
| 867 |
+
ATOM 866 HA VAL A 54 111.550 133.863 20.271 1.00 0.00 H
|
| 868 |
+
ATOM 867 HB VAL A 54 109.535 132.870 19.654 1.00 0.00 H
|
| 869 |
+
ATOM 868 HG11 VAL A 54 109.421 133.319 17.362 1.00 0.00 H
|
| 870 |
+
ATOM 869 HG12 VAL A 54 110.227 134.460 18.108 1.00 0.00 H
|
| 871 |
+
ATOM 870 HG13 VAL A 54 111.003 133.346 17.292 1.00 0.00 H
|
| 872 |
+
ATOM 871 HG21 VAL A 54 109.444 131.003 18.217 1.00 0.00 H
|
| 873 |
+
ATOM 872 HG22 VAL A 54 111.027 130.958 18.184 1.00 0.00 H
|
| 874 |
+
ATOM 873 HG23 VAL A 54 110.253 130.643 19.530 1.00 0.00 H
|
| 875 |
+
ATOM 874 N GLU A 55 110.793 132.125 22.020 1.00 0.00 N
|
| 876 |
+
ATOM 875 CA GLU A 55 110.724 131.245 23.178 1.00 0.00 C
|
| 877 |
+
ATOM 876 C GLU A 55 109.254 130.867 23.340 1.00 0.00 C
|
| 878 |
+
ATOM 877 O GLU A 55 108.361 131.570 22.849 1.00 0.00 O
|
| 879 |
+
ATOM 878 CB GLU A 55 111.233 131.962 24.442 1.00 0.00 C
|
| 880 |
+
ATOM 879 CG GLU A 55 110.296 133.079 24.956 1.00 0.00 C
|
| 881 |
+
ATOM 880 CD GLU A 55 110.791 133.792 26.209 1.00 0.00 C
|
| 882 |
+
ATOM 881 OE1 GLU A 55 111.666 133.255 26.917 1.00 0.00 O
|
| 883 |
+
ATOM 882 OE2 GLU A 55 110.287 134.897 26.492 1.00 0.00 O
|
| 884 |
+
ATOM 883 H GLU A 55 110.215 132.762 22.028 1.00 0.00 H
|
| 885 |
+
ATOM 884 HA GLU A 55 111.282 130.461 23.052 1.00 0.00 H
|
| 886 |
+
ATOM 885 HB2 GLU A 55 111.356 131.307 25.146 1.00 0.00 H
|
| 887 |
+
ATOM 886 HB3 GLU A 55 112.105 132.345 24.256 1.00 0.00 H
|
| 888 |
+
ATOM 887 HG2 GLU A 55 110.175 133.734 24.251 1.00 0.00 H
|
| 889 |
+
ATOM 888 HG3 GLU A 55 109.424 132.695 25.139 1.00 0.00 H
|
| 890 |
+
ATOM 889 N LYS A 56 109.004 129.758 24.028 1.00 0.00 N
|
| 891 |
+
ATOM 890 CA LYS A 56 107.634 129.326 24.263 1.00 0.00 C
|
| 892 |
+
ATOM 891 C LYS A 56 106.921 130.341 25.170 1.00 0.00 C
|
| 893 |
+
ATOM 892 O LYS A 56 107.541 130.985 26.023 1.00 0.00 O
|
| 894 |
+
ATOM 893 CB LYS A 56 107.620 127.930 24.894 1.00 0.00 C
|
| 895 |
+
ATOM 894 CG LYS A 56 108.579 126.955 24.212 1.00 0.00 C
|
| 896 |
+
ATOM 895 CD LYS A 56 108.688 127.202 22.692 1.00 0.00 C
|
| 897 |
+
ATOM 896 CE LYS A 56 110.045 126.778 22.121 1.00 0.00 C
|
| 898 |
+
ATOM 897 NZ LYS A 56 110.200 127.224 20.709 1.00 0.00 N
|
| 899 |
+
ATOM 898 H LYS A 56 109.608 129.246 24.364 1.00 0.00 H
|
| 900 |
+
ATOM 899 HA LYS A 56 107.163 129.280 23.416 1.00 0.00 H
|
| 901 |
+
ATOM 900 HB2 LYS A 56 107.854 128.003 25.832 1.00 0.00 H
|
| 902 |
+
ATOM 901 HB3 LYS A 56 106.720 127.571 24.853 1.00 0.00 H
|
| 903 |
+
ATOM 902 HG2 LYS A 56 109.458 127.036 24.614 1.00 0.00 H
|
| 904 |
+
ATOM 903 HG3 LYS A 56 108.278 126.046 24.369 1.00 0.00 H
|
| 905 |
+
ATOM 904 HD2 LYS A 56 107.983 126.715 22.237 1.00 0.00 H
|
| 906 |
+
ATOM 905 HD3 LYS A 56 108.544 128.144 22.510 1.00 0.00 H
|
| 907 |
+
ATOM 906 HE2 LYS A 56 110.757 127.154 22.661 1.00 0.00 H
|
| 908 |
+
ATOM 907 HE3 LYS A 56 110.131 125.813 22.169 1.00 0.00 H
|
| 909 |
+
ATOM 908 HZ1 LYS A 56 111.060 127.373 20.537 1.00 0.00 H
|
| 910 |
+
ATOM 909 HZ2 LYS A 56 109.894 126.592 20.162 1.00 0.00 H
|
| 911 |
+
ATOM 910 HZ3 LYS A 56 109.738 127.974 20.582 1.00 0.00 H
|
| 912 |
+
ATOM 911 N TYR A 57 105.637 130.542 24.910 1.00 0.00 N
|
| 913 |
+
ATOM 912 CA TYR A 57 104.806 131.449 25.711 1.00 0.00 C
|
| 914 |
+
ATOM 913 C TYR A 57 103.965 130.636 26.720 1.00 0.00 C
|
| 915 |
+
ATOM 914 CB TYR A 57 103.890 132.255 24.786 1.00 0.00 C
|
| 916 |
+
ATOM 915 CG TYR A 57 102.950 133.207 25.481 1.00 0.00 C
|
| 917 |
+
ATOM 916 CD1 TYR A 57 103.389 134.454 25.898 1.00 0.00 C
|
| 918 |
+
ATOM 917 CD2 TYR A 57 101.614 132.871 25.691 1.00 0.00 C
|
| 919 |
+
ATOM 918 CE1 TYR A 57 102.520 135.365 26.500 1.00 0.00 C
|
| 920 |
+
ATOM 919 CE2 TYR A 57 100.736 133.767 26.289 1.00 0.00 C
|
| 921 |
+
ATOM 920 CZ TYR A 57 101.200 135.016 26.692 1.00 0.00 C
|
| 922 |
+
ATOM 921 OH TYR A 57 100.345 135.939 27.242 1.00 0.00 O
|
| 923 |
+
ATOM 922 H TYR A 57 105.217 130.159 24.265 1.00 0.00 H
|
| 924 |
+
ATOM 923 HA TYR A 57 105.377 132.060 26.202 1.00 0.00 H
|
| 925 |
+
ATOM 924 HB2 TYR A 57 104.442 132.761 24.169 1.00 0.00 H
|
| 926 |
+
ATOM 925 HB3 TYR A 57 103.365 131.636 24.255 1.00 0.00 H
|
| 927 |
+
ATOM 926 HD1 TYR A 57 104.280 134.688 25.774 1.00 0.00 H
|
| 928 |
+
ATOM 927 HD2 TYR A 57 101.305 132.034 25.427 1.00 0.00 H
|
| 929 |
+
ATOM 928 HE1 TYR A 57 102.828 136.200 26.769 1.00 0.00 H
|
| 930 |
+
ATOM 929 HE2 TYR A 57 99.845 133.534 26.419 1.00 0.00 H
|
| 931 |
+
ATOM 930 HH TYR A 57 100.778 136.623 27.467 1.00 0.00 H
|
| 932 |
+
ATOM 931 O TYR A 57 104.235 129.948 25.711 1.00 0.00 O
|
| 933 |
+
ATOM 932 OXT TYR A 57 103.876 131.528 27.599 1.00 0.00 O
|
| 934 |
+
TER 933 TYR A 57
|
| 935 |
+
END
|
1o1s/1o1s_ligand.mol2
ADDED
|
@@ -0,0 +1,141 @@
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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 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:50 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1o1s_ligand
|
| 7 |
+
62 63 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 C4 193.6470 123.4910 29.0520 C.3 1 1NH -0.0402
|
| 14 |
+
2 C1 193.1760 122.9000 30.3810 C.2 1 1NH -0.0804
|
| 15 |
+
3 C3 191.8450 122.1070 30.3570 C.3 1 1NH -0.0253
|
| 16 |
+
4 C5 191.0540 122.1600 31.6910 C.3 1 1NH -0.0387
|
| 17 |
+
5 C7 189.7860 121.3160 31.5510 C.2 1 1NH -0.1050
|
| 18 |
+
6 C6 188.7920 121.3270 32.4690 C.2 1 1NH -0.0584
|
| 19 |
+
7 C8 188.8850 122.1830 33.7040 C.3 1 1NH -0.0382
|
| 20 |
+
8 C9 187.5480 120.4760 32.2900 C.3 1 1NH 0.0752
|
| 21 |
+
9 O8 186.4070 121.1140 32.8820 O.3 1 1NH -0.3564
|
| 22 |
+
10 C11 185.1590 120.4650 32.5340 C.3 1 1NH 0.0851
|
| 23 |
+
11 C17 184.4970 121.1980 31.3860 C.ar 1 1NH -0.0117
|
| 24 |
+
12 C18 183.3470 120.6930 30.7560 C.ar 1 1NH -0.0536
|
| 25 |
+
13 C12 182.7810 121.4170 29.6930 C.ar 1 1NH -0.0627
|
| 26 |
+
14 C13 183.3590 122.6390 29.2640 C.ar 1 1NH -0.0503
|
| 27 |
+
15 C14 184.5100 123.1410 29.9030 C.ar 1 1NH 0.0275
|
| 28 |
+
16 C16 185.0540 122.4070 30.9590 C.ar 1 1NH -0.0399
|
| 29 |
+
17 C15 185.2070 124.4140 29.5550 C.2 1 1NH 0.1590
|
| 30 |
+
18 O9 186.1140 124.8310 30.2820 O.2 1 1NH -0.3671
|
| 31 |
+
19 C19 184.8340 125.1750 28.3450 C.ar 1 1NH 0.0340
|
| 32 |
+
20 C24 184.0360 124.6380 27.3230 C.ar 1 1NH -0.0434
|
| 33 |
+
21 C23 183.8300 125.3600 26.1380 C.ar 1 1NH -0.0560
|
| 34 |
+
22 C22 184.4050 126.6270 25.9730 C.ar 1 1NH -0.0573
|
| 35 |
+
23 C21 185.1500 127.1970 27.0140 C.ar 1 1NH -0.0560
|
| 36 |
+
24 C20 185.3560 126.4750 28.1970 C.ar 1 1NH -0.0434
|
| 37 |
+
25 C2 193.9180 123.0780 31.5040 C.2 1 1NH -0.0782
|
| 38 |
+
26 C10 195.2300 123.8540 31.5140 C.3 1 1NH 0.0917
|
| 39 |
+
27 O3 195.1140 125.0980 32.2780 O.3 1 1NH -0.2411
|
| 40 |
+
28 P2 196.3480 125.5950 33.1190 P.3 1 1NH 0.3288
|
| 41 |
+
29 O7 196.1040 127.1000 33.3530 O.co2 1 1NH -0.5555
|
| 42 |
+
30 O1 197.6720 125.3390 32.4640 O.co2 1 1NH -0.5555
|
| 43 |
+
31 O2 196.2410 124.9470 34.5310 O.3 1 1NH -0.1547
|
| 44 |
+
32 P1 197.0750 123.8600 35.2780 P.3 1 1NH 0.2070
|
| 45 |
+
33 O4 196.2780 123.6140 36.5860 O.co2 1 1NH -0.5891
|
| 46 |
+
34 O5 196.9840 122.6040 34.3840 O.co2 1 1NH -0.5891
|
| 47 |
+
35 O6 198.4780 124.2910 35.5320 O.co2 1 1NH -0.5891
|
| 48 |
+
36 H1 192.9211 123.2443 28.2632 H 1 1NH 0.0375
|
| 49 |
+
37 H2 194.6292 123.0700 28.7910 H 1 1NH 0.0375
|
| 50 |
+
38 H3 193.7296 124.5839 29.1454 H 1 1NH 0.0375
|
| 51 |
+
39 H4 192.0734 121.0548 30.1320 H 1 1NH 0.0425
|
| 52 |
+
40 H5 191.2092 122.5225 29.5613 H 1 1NH 0.0425
|
| 53 |
+
41 H6 190.7809 123.2013 31.9169 H 1 1NH 0.0361
|
| 54 |
+
42 H7 191.6760 121.7591 32.5049 H 1 1NH 0.0361
|
| 55 |
+
43 H8 189.6786 120.6787 30.6745 H 1 1NH 0.0244
|
| 56 |
+
44 H9 187.9798 122.0463 34.3139 H 1 1NH 0.0376
|
| 57 |
+
45 H10 188.9741 123.2397 33.4119 H 1 1NH 0.0376
|
| 58 |
+
46 H11 189.7689 121.8884 34.2887 H 1 1NH 0.0376
|
| 59 |
+
47 H12 187.7060 119.4998 32.7716 H 1 1NH 0.0710
|
| 60 |
+
48 H13 187.3625 120.3292 31.2158 H 1 1NH 0.0710
|
| 61 |
+
49 H14 184.4887 120.4728 33.4061 H 1 1NH 0.0727
|
| 62 |
+
50 H15 185.3598 119.4256 32.2351 H 1 1NH 0.0727
|
| 63 |
+
51 H16 182.9036 119.7600 31.0847 H 1 1NH 0.0595
|
| 64 |
+
52 H17 181.8949 121.0382 29.1966 H 1 1NH 0.0612
|
| 65 |
+
53 H18 182.9140 123.1883 28.4422 H 1 1NH 0.0612
|
| 66 |
+
54 H19 185.9354 122.7864 31.4632 H 1 1NH 0.0608
|
| 67 |
+
55 H20 183.5780 123.6637 27.4495 H 1 1NH 0.0670
|
| 68 |
+
56 H21 183.2231 124.9357 25.3463 H 1 1NH 0.0630
|
| 69 |
+
57 H22 184.2737 127.1655 25.0414 H 1 1NH 0.0654
|
| 70 |
+
58 H23 185.5652 128.1923 26.9045 H 1 1NH 0.0630
|
| 71 |
+
59 H24 185.9226 126.9212 29.0063 H 1 1NH 0.0670
|
| 72 |
+
60 H25 193.5603 122.6477 32.4382 H 1 1NH 0.0268
|
| 73 |
+
61 H26 195.5097 124.0960 30.4780 H 1 1NH 0.0696
|
| 74 |
+
62 H27 196.0119 123.2277 31.9682 H 1 1NH 0.0696
|
| 75 |
+
@<TRIPOS>BOND
|
| 76 |
+
1 1 2 1
|
| 77 |
+
2 2 3 1
|
| 78 |
+
3 2 25 2
|
| 79 |
+
4 3 4 1
|
| 80 |
+
5 4 5 1
|
| 81 |
+
6 5 6 2
|
| 82 |
+
7 6 7 1
|
| 83 |
+
8 6 8 1
|
| 84 |
+
9 8 9 1
|
| 85 |
+
10 9 10 1
|
| 86 |
+
11 10 11 1
|
| 87 |
+
12 11 12 ar
|
| 88 |
+
13 11 16 ar
|
| 89 |
+
14 12 13 ar
|
| 90 |
+
15 13 14 ar
|
| 91 |
+
16 14 15 ar
|
| 92 |
+
17 15 16 ar
|
| 93 |
+
18 15 17 1
|
| 94 |
+
19 17 18 2
|
| 95 |
+
20 17 19 1
|
| 96 |
+
21 19 20 ar
|
| 97 |
+
22 19 24 ar
|
| 98 |
+
23 20 21 ar
|
| 99 |
+
24 21 22 ar
|
| 100 |
+
25 22 23 ar
|
| 101 |
+
26 23 24 ar
|
| 102 |
+
27 25 26 1
|
| 103 |
+
28 26 27 1
|
| 104 |
+
29 27 28 1
|
| 105 |
+
30 28 29 ar
|
| 106 |
+
31 28 30 ar
|
| 107 |
+
32 28 31 1
|
| 108 |
+
33 31 32 1
|
| 109 |
+
34 32 33 ar
|
| 110 |
+
35 32 34 ar
|
| 111 |
+
36 32 35 ar
|
| 112 |
+
37 1 36 1
|
| 113 |
+
38 1 37 1
|
| 114 |
+
39 1 38 1
|
| 115 |
+
40 3 39 1
|
| 116 |
+
41 3 40 1
|
| 117 |
+
42 4 41 1
|
| 118 |
+
43 4 42 1
|
| 119 |
+
44 5 43 1
|
| 120 |
+
45 7 44 1
|
| 121 |
+
46 7 45 1
|
| 122 |
+
47 7 46 1
|
| 123 |
+
48 8 47 1
|
| 124 |
+
49 8 48 1
|
| 125 |
+
50 10 49 1
|
| 126 |
+
51 10 50 1
|
| 127 |
+
52 12 51 1
|
| 128 |
+
53 13 52 1
|
| 129 |
+
54 14 53 1
|
| 130 |
+
55 16 54 1
|
| 131 |
+
56 20 55 1
|
| 132 |
+
57 21 56 1
|
| 133 |
+
58 22 57 1
|
| 134 |
+
59 23 58 1
|
| 135 |
+
60 24 59 1
|
| 136 |
+
61 25 60 1
|
| 137 |
+
62 26 61 1
|
| 138 |
+
63 26 62 1
|
| 139 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 140 |
+
1 1NH 1
|
| 141 |
+
|
1o1s/1o1s_ligand.sdf
ADDED
|
@@ -0,0 +1,137 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
1o1s_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
65 66 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
193.6470 123.4910 29.0520 C 0 0 0 0 0
|
| 6 |
+
193.1760 122.9000 30.3810 C 0 0 0 0 0
|
| 7 |
+
191.8450 122.1070 30.3570 C 0 0 0 0 0
|
| 8 |
+
191.0540 122.1600 31.6910 C 0 0 0 0 0
|
| 9 |
+
189.7860 121.3160 31.5510 C 0 0 0 0 0
|
| 10 |
+
188.7920 121.3270 32.4690 C 0 0 0 0 0
|
| 11 |
+
188.8850 122.1830 33.7040 C 0 0 0 0 0
|
| 12 |
+
187.5480 120.4760 32.2900 C 0 0 0 0 0
|
| 13 |
+
186.4070 121.1140 32.8820 O 0 0 0 0 0
|
| 14 |
+
185.1590 120.4650 32.5340 C 0 0 0 0 0
|
| 15 |
+
184.4970 121.1980 31.3860 C 0 0 0 0 0
|
| 16 |
+
183.3470 120.6930 30.7560 C 0 0 0 0 0
|
| 17 |
+
182.7810 121.4170 29.6930 C 0 0 0 0 0
|
| 18 |
+
183.3590 122.6390 29.2640 C 0 0 0 0 0
|
| 19 |
+
184.5100 123.1410 29.9030 C 0 0 0 0 0
|
| 20 |
+
185.0540 122.4070 30.9590 C 0 0 0 0 0
|
| 21 |
+
185.2070 124.4140 29.5550 C 0 0 0 0 0
|
| 22 |
+
186.1140 124.8310 30.2820 O 0 0 0 0 0
|
| 23 |
+
184.8340 125.1750 28.3450 C 0 0 0 0 0
|
| 24 |
+
184.0360 124.6380 27.3230 C 0 0 0 0 0
|
| 25 |
+
183.8300 125.3600 26.1380 C 0 0 0 0 0
|
| 26 |
+
184.4050 126.6270 25.9730 C 0 0 0 0 0
|
| 27 |
+
185.1500 127.1970 27.0140 C 0 0 0 0 0
|
| 28 |
+
185.3560 126.4750 28.1970 C 0 0 0 0 0
|
| 29 |
+
193.9180 123.0780 31.5040 C 0 0 0 0 0
|
| 30 |
+
195.2300 123.8540 31.5140 C 0 0 0 0 0
|
| 31 |
+
195.1140 125.0980 32.2780 O 0 0 0 0 0
|
| 32 |
+
196.3480 125.5950 33.1190 P 0 0 0 0 0
|
| 33 |
+
196.1040 127.1000 33.3530 O 0 0 0 0 0
|
| 34 |
+
197.6720 125.3390 32.4640 O 0 0 0 0 0
|
| 35 |
+
196.2410 124.9470 34.5310 O 0 0 0 0 0
|
| 36 |
+
197.0750 123.8600 35.2780 P 0 0 0 0 0
|
| 37 |
+
196.2780 123.6140 36.5860 O 0 0 0 0 0
|
| 38 |
+
196.9840 122.6040 34.3840 O 0 0 0 0 0
|
| 39 |
+
198.4780 124.2910 35.5320 O 0 0 0 0 0
|
| 40 |
+
193.7285 124.5739 29.1459 H 0 0 0 0 0
|
| 41 |
+
194.6202 123.0731 28.7946 H 0 0 0 0 0
|
| 42 |
+
192.9269 123.2459 28.2713 H 0 0 0 0 0
|
| 43 |
+
192.0945 121.0625 30.1705 H 0 0 0 0 0
|
| 44 |
+
191.2148 122.5565 29.5896 H 0 0 0 0 0
|
| 45 |
+
190.7859 123.1916 31.9190 H 0 0 0 0 0
|
| 46 |
+
191.6700 121.7670 32.4998 H 0 0 0 0 0
|
| 47 |
+
189.6785 120.6781 30.6737 H 0 0 0 0 0
|
| 48 |
+
189.7612 121.8901 34.2824 H 0 0 0 0 0
|
| 49 |
+
188.9733 123.2298 33.4132 H 0 0 0 0 0
|
| 50 |
+
187.9876 122.0467 34.3074 H 0 0 0 0 0
|
| 51 |
+
187.7061 119.5141 32.7776 H 0 0 0 0 0
|
| 52 |
+
187.3632 120.3422 31.2242 H 0 0 0 0 0
|
| 53 |
+
184.4949 120.4776 33.3982 H 0 0 0 0 0
|
| 54 |
+
185.3608 119.4366 32.2343 H 0 0 0 0 0
|
| 55 |
+
182.9012 119.7549 31.0865 H 0 0 0 0 0
|
| 56 |
+
181.8900 121.0361 29.1938 H 0 0 0 0 0
|
| 57 |
+
182.9116 123.1913 28.4377 H 0 0 0 0 0
|
| 58 |
+
185.9403 122.7885 31.4660 H 0 0 0 0 0
|
| 59 |
+
183.5755 123.6583 27.4502 H 0 0 0 0 0
|
| 60 |
+
183.2198 124.9334 25.3419 H 0 0 0 0 0
|
| 61 |
+
184.2730 127.1685 25.0363 H 0 0 0 0 0
|
| 62 |
+
185.5675 128.1978 26.9039 H 0 0 0 0 0
|
| 63 |
+
185.9258 126.9236 29.0108 H 0 0 0 0 0
|
| 64 |
+
193.5600 122.6473 32.4391 H 0 0 0 0 0
|
| 65 |
+
195.4902 124.1042 30.4855 H 0 0 0 0 0
|
| 66 |
+
195.9943 123.2328 31.9810 H 0 0 0 0 0
|
| 67 |
+
195.2493 127.2230 33.7725 H 0 0 0 0 0
|
| 68 |
+
195.3843 123.3395 36.3680 H 0 0 0 0 0
|
| 69 |
+
196.0617 122.3717 34.2535 H 0 0 0 0 0
|
| 70 |
+
1 2 1 0 0 0
|
| 71 |
+
2 3 1 0 0 0
|
| 72 |
+
2 25 2 0 0 0
|
| 73 |
+
3 4 1 0 0 0
|
| 74 |
+
4 5 1 0 0 0
|
| 75 |
+
5 6 2 0 0 0
|
| 76 |
+
6 7 1 0 0 0
|
| 77 |
+
6 8 1 0 0 0
|
| 78 |
+
8 9 1 0 0 0
|
| 79 |
+
9 10 1 0 0 0
|
| 80 |
+
10 11 1 0 0 0
|
| 81 |
+
11 12 4 0 0 0
|
| 82 |
+
11 16 4 0 0 0
|
| 83 |
+
12 13 4 0 0 0
|
| 84 |
+
13 14 4 0 0 0
|
| 85 |
+
14 15 4 0 0 0
|
| 86 |
+
15 16 4 0 0 0
|
| 87 |
+
15 17 1 0 0 0
|
| 88 |
+
17 18 2 0 0 0
|
| 89 |
+
17 19 1 0 0 0
|
| 90 |
+
19 20 4 0 0 0
|
| 91 |
+
19 24 4 0 0 0
|
| 92 |
+
20 21 4 0 0 0
|
| 93 |
+
21 22 4 0 0 0
|
| 94 |
+
22 23 4 0 0 0
|
| 95 |
+
23 24 4 0 0 0
|
| 96 |
+
25 26 1 0 0 0
|
| 97 |
+
26 27 1 0 0 0
|
| 98 |
+
27 28 1 0 0 0
|
| 99 |
+
28 29 1 0 0 0
|
| 100 |
+
28 30 2 0 0 0
|
| 101 |
+
28 31 1 0 0 0
|
| 102 |
+
31 32 1 0 0 0
|
| 103 |
+
32 33 1 0 0 0
|
| 104 |
+
32 34 1 0 0 0
|
| 105 |
+
32 35 2 0 0 0
|
| 106 |
+
1 36 1 0 0 0
|
| 107 |
+
1 37 1 0 0 0
|
| 108 |
+
1 38 1 0 0 0
|
| 109 |
+
3 39 1 0 0 0
|
| 110 |
+
3 40 1 0 0 0
|
| 111 |
+
4 41 1 0 0 0
|
| 112 |
+
4 42 1 0 0 0
|
| 113 |
+
5 43 1 0 0 0
|
| 114 |
+
7 44 1 0 0 0
|
| 115 |
+
7 45 1 0 0 0
|
| 116 |
+
7 46 1 0 0 0
|
| 117 |
+
8 47 1 0 0 0
|
| 118 |
+
8 48 1 0 0 0
|
| 119 |
+
10 49 1 0 0 0
|
| 120 |
+
10 50 1 0 0 0
|
| 121 |
+
12 51 1 0 0 0
|
| 122 |
+
13 52 1 0 0 0
|
| 123 |
+
14 53 1 0 0 0
|
| 124 |
+
16 54 1 0 0 0
|
| 125 |
+
20 55 1 0 0 0
|
| 126 |
+
21 56 1 0 0 0
|
| 127 |
+
22 57 1 0 0 0
|
| 128 |
+
23 58 1 0 0 0
|
| 129 |
+
24 59 1 0 0 0
|
| 130 |
+
25 60 1 0 0 0
|
| 131 |
+
26 61 1 0 0 0
|
| 132 |
+
26 62 1 0 0 0
|
| 133 |
+
29 63 1 0 0 0
|
| 134 |
+
33 64 1 0 0 0
|
| 135 |
+
34 65 1 0 0 0
|
| 136 |
+
M END
|
| 137 |
+
$$$$
|
1o1s/1o1s_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1o1s/1o1s_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1o4p/1o4p_ligand.mol2
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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|
|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:51 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1o4p_ligand
|
| 7 |
+
19 19 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 C1 18.3950 24.6180 19.6170 C.ar 1 791 -0.0684
|
| 14 |
+
2 C2 19.1640 25.8080 19.6450 C.ar 1 791 -0.0680
|
| 15 |
+
3 C3 18.7110 27.0130 19.0240 C.ar 1 791 -0.0567
|
| 16 |
+
4 C4 17.4530 26.9890 18.4000 C.ar 1 791 -0.0144
|
| 17 |
+
5 C5 16.7060 25.7860 18.4070 C.ar 1 791 -0.0567
|
| 18 |
+
6 C6 17.1370 24.5930 18.9880 C.ar 1 791 -0.0680
|
| 19 |
+
7 C12 16.8570 28.1540 17.6640 C.3 1 791 0.0968
|
| 20 |
+
8 C13 15.4520 28.5640 18.0810 C.2 1 791 0.0626
|
| 21 |
+
9 C14 17.4000 28.6220 16.3020 C.2 1 791 0.0626
|
| 22 |
+
10 O16 14.7160 28.8540 17.0720 O.co2 1 791 -0.5642
|
| 23 |
+
11 O17 15.2020 28.7360 19.2040 O.co2 1 791 -0.5642
|
| 24 |
+
12 O18 17.5040 29.9270 16.0100 O.co2 1 791 -0.5642
|
| 25 |
+
13 O19 17.5550 27.7640 15.5980 O.co2 1 791 -0.5642
|
| 26 |
+
14 H1 18.7797 23.7188 20.0845 H 1 791 0.0562
|
| 27 |
+
15 H2 20.1224 25.8043 20.1515 H 1 791 0.0600
|
| 28 |
+
16 H3 19.3161 27.9123 19.0343 H 1 791 0.0562
|
| 29 |
+
17 H4 15.7333 25.7924 17.9285 H 1 791 0.0562
|
| 30 |
+
18 H5 16.5335 23.6931 18.9563 H 1 791 0.0600
|
| 31 |
+
19 H6 17.3814 28.9263 18.2458 H 1 791 0.0785
|
| 32 |
+
@<TRIPOS>BOND
|
| 33 |
+
1 1 2 ar
|
| 34 |
+
2 1 6 ar
|
| 35 |
+
3 2 3 ar
|
| 36 |
+
4 3 4 ar
|
| 37 |
+
5 4 5 ar
|
| 38 |
+
6 4 7 1
|
| 39 |
+
7 5 6 ar
|
| 40 |
+
8 7 8 1
|
| 41 |
+
9 7 9 1
|
| 42 |
+
10 8 10 ar
|
| 43 |
+
11 8 11 ar
|
| 44 |
+
12 9 12 ar
|
| 45 |
+
13 9 13 ar
|
| 46 |
+
14 1 14 1
|
| 47 |
+
15 2 15 1
|
| 48 |
+
16 3 16 1
|
| 49 |
+
17 5 17 1
|
| 50 |
+
18 6 18 1
|
| 51 |
+
19 7 19 1
|
| 52 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 53 |
+
1 791 1
|
| 54 |
+
|
1o4p/1o4p_ligand.sdf
ADDED
|
@@ -0,0 +1,48 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
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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 |
+
1o4p_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
21 21 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
18.3950 24.6180 19.6170 C 0 0 0 0 0
|
| 6 |
+
19.1640 25.8080 19.6450 C 0 0 0 0 0
|
| 7 |
+
18.7110 27.0130 19.0240 C 0 0 0 0 0
|
| 8 |
+
17.4530 26.9890 18.4000 C 0 0 0 0 0
|
| 9 |
+
16.7060 25.7860 18.4070 C 0 0 0 0 0
|
| 10 |
+
17.1370 24.5930 18.9880 C 0 0 0 0 0
|
| 11 |
+
16.8570 28.1540 17.6640 C 0 0 0 0 0
|
| 12 |
+
15.4520 28.5640 18.0810 C 0 0 0 0 0
|
| 13 |
+
17.4000 28.6220 16.3020 C 0 0 0 0 0
|
| 14 |
+
14.7160 28.8540 17.0720 O 0 0 0 0 0
|
| 15 |
+
15.2020 28.7360 19.2040 O 0 0 0 0 0
|
| 16 |
+
17.5040 29.9270 16.0100 O 0 0 0 0 0
|
| 17 |
+
17.5550 27.7640 15.5980 O 0 0 0 0 0
|
| 18 |
+
18.7818 23.7139 20.0871 H 0 0 0 0 0
|
| 19 |
+
20.1277 25.8042 20.1543 H 0 0 0 0 0
|
| 20 |
+
19.3195 27.9173 19.0343 H 0 0 0 0 0
|
| 21 |
+
15.7280 25.7925 17.9259 H 0 0 0 0 0
|
| 22 |
+
16.5301 23.6881 18.9562 H 0 0 0 0 0
|
| 23 |
+
17.5030 28.9081 18.1135 H 0 0 0 0 0
|
| 24 |
+
15.1697 28.6035 16.2639 H 0 0 0 0 0
|
| 25 |
+
17.3202 30.4454 16.7968 H 0 0 0 0 0
|
| 26 |
+
1 2 4 0 0 0
|
| 27 |
+
1 6 4 0 0 0
|
| 28 |
+
2 3 4 0 0 0
|
| 29 |
+
3 4 4 0 0 0
|
| 30 |
+
4 5 4 0 0 0
|
| 31 |
+
4 7 1 0 0 0
|
| 32 |
+
5 6 4 0 0 0
|
| 33 |
+
7 8 1 0 0 0
|
| 34 |
+
7 9 1 0 0 0
|
| 35 |
+
8 10 1 0 0 0
|
| 36 |
+
8 11 2 0 0 0
|
| 37 |
+
9 12 1 0 0 0
|
| 38 |
+
9 13 2 0 0 0
|
| 39 |
+
1 14 1 0 0 0
|
| 40 |
+
2 15 1 0 0 0
|
| 41 |
+
3 16 1 0 0 0
|
| 42 |
+
5 17 1 0 0 0
|
| 43 |
+
6 18 1 0 0 0
|
| 44 |
+
7 19 1 0 0 0
|
| 45 |
+
10 20 1 0 0 0
|
| 46 |
+
12 21 1 0 0 0
|
| 47 |
+
M END
|
| 48 |
+
$$$$
|
1o4p/1o4p_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
@@ -0,0 +1,850 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
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| 1 |
+
ATOM 1 C SER A 1 2.325 16.138 7.369 1.00 84.67 C
|
| 2 |
+
ATOM 2 CA SER A 1 2.041 15.678 5.943 1.00 83.43 C
|
| 3 |
+
ATOM 3 CB SER A 1 1.162 16.707 5.231 1.00 75.15 C
|
| 4 |
+
ATOM 4 N SER A 1 1.405 14.365 5.929 1.00 80.41 N
|
| 5 |
+
ATOM 5 O SER A 1 1.520 15.908 8.273 1.00 79.08 O
|
| 6 |
+
ATOM 6 OG SER A 1 1.697 18.011 5.376 1.00 57.60 O
|
| 7 |
+
ATOM 7 C ILE A 2 2.922 18.101 9.509 1.00 89.55 C
|
| 8 |
+
ATOM 8 CA ILE A 2 3.916 17.058 9.004 1.00 89.14 C
|
| 9 |
+
ATOM 9 CB ILE A 2 5.344 17.647 8.978 1.00 84.98 C
|
| 10 |
+
ATOM 10 CD1 ILE A 2 7.344 18.131 10.505 1.00 65.76 C
|
| 11 |
+
ATOM 11 CG1 ILE A 2 5.840 17.909 10.404 1.00 67.88 C
|
| 12 |
+
ATOM 12 CG2 ILE A 2 5.384 18.930 8.140 1.00 68.13 C
|
| 13 |
+
ATOM 13 N ILE A 2 3.509 16.587 7.684 1.00 87.08 N
|
| 14 |
+
ATOM 14 O ILE A 2 2.697 18.220 10.716 1.00 88.43 O
|
| 15 |
+
ATOM 15 C GLN A 3 0.087 19.327 9.643 1.00 89.01 C
|
| 16 |
+
ATOM 16 CA GLN A 3 1.319 19.875 8.929 1.00 89.09 C
|
| 17 |
+
ATOM 17 CB GLN A 3 0.901 20.628 7.665 1.00 84.07 C
|
| 18 |
+
ATOM 18 CD GLN A 3 1.610 22.100 5.731 1.00 67.33 C
|
| 19 |
+
ATOM 19 CG GLN A 3 2.028 21.430 7.027 1.00 71.09 C
|
| 20 |
+
ATOM 20 N GLN A 3 2.257 18.806 8.603 1.00 86.98 N
|
| 21 |
+
ATOM 21 NE2 GLN A 3 2.495 22.922 5.177 1.00 58.86 N
|
| 22 |
+
ATOM 22 O GLN A 3 -0.619 20.067 10.332 1.00 87.32 O
|
| 23 |
+
ATOM 23 OE1 GLN A 3 0.501 21.880 5.233 1.00 69.15 O
|
| 24 |
+
ATOM 24 C ALA A 4 -1.064 17.077 11.507 1.00 91.80 C
|
| 25 |
+
ATOM 25 CA ALA A 4 -1.313 17.482 10.057 1.00 91.74 C
|
| 26 |
+
ATOM 26 CB ALA A 4 -1.764 16.275 9.240 1.00 89.51 C
|
| 27 |
+
ATOM 27 N ALA A 4 -0.117 18.079 9.466 1.00 91.39 N
|
| 28 |
+
ATOM 28 O ALA A 4 -2.000 16.720 12.228 1.00 90.59 O
|
| 29 |
+
ATOM 29 C GLU A 5 0.136 17.736 14.199 1.00 94.57 C
|
| 30 |
+
ATOM 30 CA GLU A 5 0.516 16.663 13.184 1.00 94.73 C
|
| 31 |
+
ATOM 31 CB GLU A 5 2.009 16.339 13.293 1.00 93.94 C
|
| 32 |
+
ATOM 32 CD GLU A 5 1.882 13.857 12.766 1.00 87.04 C
|
| 33 |
+
ATOM 33 CG GLU A 5 2.462 15.209 12.380 1.00 90.87 C
|
| 34 |
+
ATOM 34 N GLU A 5 0.179 17.078 11.825 1.00 94.36 N
|
| 35 |
+
ATOM 35 O GLU A 5 0.420 18.919 13.995 1.00 93.88 O
|
| 36 |
+
ATOM 36 OE1 GLU A 5 1.495 13.677 13.942 1.00 87.20 O
|
| 37 |
+
ATOM 37 OE2 GLU A 5 1.817 12.971 11.885 1.00 87.54 O
|
| 38 |
+
ATOM 38 C GLU A 6 0.287 18.928 17.065 1.00 95.02 C
|
| 39 |
+
ATOM 39 CA GLU A 6 -0.902 18.228 16.410 1.00 94.86 C
|
| 40 |
+
ATOM 40 CB GLU A 6 -1.721 17.484 17.468 1.00 93.24 C
|
| 41 |
+
ATOM 41 CD GLU A 6 -3.884 16.278 18.033 1.00 76.43 C
|
| 42 |
+
ATOM 42 CG GLU A 6 -3.065 16.980 16.962 1.00 82.37 C
|
| 43 |
+
ATOM 43 N GLU A 6 -0.464 17.312 15.362 1.00 94.77 N
|
| 44 |
+
ATOM 44 O GLU A 6 0.169 20.066 17.523 1.00 94.44 O
|
| 45 |
+
ATOM 45 OE1 GLU A 6 -3.320 15.918 19.090 1.00 74.94 O
|
| 46 |
+
ATOM 46 OE2 GLU A 6 -5.101 16.086 17.813 1.00 72.09 O
|
| 47 |
+
ATOM 47 C TRP A 7 3.340 19.731 16.884 1.00 95.37 C
|
| 48 |
+
ATOM 48 CA TRP A 7 2.561 18.784 17.789 1.00 95.83 C
|
| 49 |
+
ATOM 49 CB TRP A 7 3.467 17.637 18.248 1.00 95.25 C
|
| 50 |
+
ATOM 50 CD1 TRP A 7 3.040 15.347 17.169 1.00 87.78 C
|
| 51 |
+
ATOM 51 CD2 TRP A 7 4.540 16.612 16.090 1.00 89.01 C
|
| 52 |
+
ATOM 52 CE2 TRP A 7 4.400 15.388 15.399 1.00 90.81 C
|
| 53 |
+
ATOM 53 CE3 TRP A 7 5.432 17.573 15.595 1.00 90.88 C
|
| 54 |
+
ATOM 54 CG TRP A 7 3.661 16.564 17.218 1.00 93.03 C
|
| 55 |
+
ATOM 55 CH2 TRP A 7 5.987 16.056 13.776 1.00 89.54 C
|
| 56 |
+
ATOM 56 CZ2 TRP A 7 5.122 15.100 14.238 1.00 90.97 C
|
| 57 |
+
ATOM 57 CZ3 TRP A 7 6.148 17.284 14.439 1.00 90.38 C
|
| 58 |
+
ATOM 58 N TRP A 7 1.382 18.263 17.106 1.00 95.19 N
|
| 59 |
+
ATOM 59 NE1 TRP A 7 3.482 14.635 16.078 1.00 92.65 N
|
| 60 |
+
ATOM 60 O TRP A 7 4.338 20.323 17.304 1.00 94.26 O
|
| 61 |
+
ATOM 61 C TYR A 8 3.095 22.183 14.762 1.00 94.83 C
|
| 62 |
+
ATOM 62 CA TYR A 8 3.699 20.785 14.724 1.00 95.38 C
|
| 63 |
+
ATOM 63 CB TYR A 8 3.659 20.237 13.294 1.00 94.82 C
|
| 64 |
+
ATOM 64 CD1 TYR A 8 5.729 21.234 12.245 1.00 90.25 C
|
| 65 |
+
ATOM 65 CD2 TYR A 8 3.599 21.865 11.367 1.00 90.02 C
|
| 66 |
+
ATOM 66 CE1 TYR A 8 6.362 22.055 11.317 1.00 90.30 C
|
| 67 |
+
ATOM 67 CE2 TYR A 8 4.221 22.689 10.435 1.00 90.32 C
|
| 68 |
+
ATOM 68 CG TYR A 8 4.341 21.128 12.283 1.00 93.39 C
|
| 69 |
+
ATOM 69 CZ TYR A 8 5.600 22.777 10.417 1.00 89.58 C
|
| 70 |
+
ATOM 70 N TYR A 8 2.997 19.888 15.635 1.00 95.28 N
|
| 71 |
+
ATOM 71 O TYR A 8 1.929 22.372 14.406 1.00 93.68 O
|
| 72 |
+
ATOM 72 OH TYR A 8 6.222 23.591 9.497 1.00 82.70 O
|
| 73 |
+
ATOM 73 C PHE A 9 3.872 25.470 14.285 1.00 92.83 C
|
| 74 |
+
ATOM 74 CA PHE A 9 3.364 24.522 15.365 1.00 93.97 C
|
| 75 |
+
ATOM 75 CB PHE A 9 3.762 25.042 16.750 1.00 93.57 C
|
| 76 |
+
ATOM 76 CD1 PHE A 9 2.140 25.462 18.626 1.00 90.74 C
|
| 77 |
+
ATOM 77 CD2 PHE A 9 2.757 23.204 18.138 1.00 90.48 C
|
| 78 |
+
ATOM 78 CE1 PHE A 9 1.311 25.018 19.655 1.00 90.20 C
|
| 79 |
+
ATOM 79 CE2 PHE A 9 1.931 22.753 19.165 1.00 90.64 C
|
| 80 |
+
ATOM 80 CG PHE A 9 2.869 24.561 17.860 1.00 92.95 C
|
| 81 |
+
ATOM 81 CZ PHE A 9 1.210 23.663 19.922 1.00 89.78 C
|
| 82 |
+
ATOM 82 N PHE A 9 3.878 23.174 15.156 1.00 94.09 N
|
| 83 |
+
ATOM 83 O PHE A 9 3.545 26.658 14.291 1.00 90.72 O
|
| 84 |
+
ATOM 84 C GLY A 10 6.043 26.841 12.666 1.00 92.90 C
|
| 85 |
+
ATOM 85 CA GLY A 10 5.117 25.707 12.265 1.00 92.97 C
|
| 86 |
+
ATOM 86 N GLY A 10 4.657 24.918 13.396 1.00 93.23 N
|
| 87 |
+
ATOM 87 O GLY A 10 7.013 26.628 13.397 1.00 91.62 O
|
| 88 |
+
ATOM 88 C LYS A 11 6.247 29.995 13.599 1.00 91.42 C
|
| 89 |
+
ATOM 89 CA LYS A 11 6.607 29.221 12.335 1.00 92.03 C
|
| 90 |
+
ATOM 90 CB LYS A 11 6.563 30.150 11.120 1.00 90.29 C
|
| 91 |
+
ATOM 91 CD LYS A 11 7.105 30.524 8.691 1.00 79.39 C
|
| 92 |
+
ATOM 92 CE LYS A 11 7.631 29.897 7.407 1.00 73.25 C
|
| 93 |
+
ATOM 93 CG LYS A 11 7.138 29.538 9.852 1.00 83.74 C
|
| 94 |
+
ATOM 94 N LYS A 11 5.713 28.083 12.142 1.00 92.16 N
|
| 95 |
+
ATOM 95 NZ LYS A 11 7.558 30.845 6.256 1.00 63.12 N
|
| 96 |
+
ATOM 96 O LYS A 11 5.489 30.966 13.544 1.00 89.37 O
|
| 97 |
+
ATOM 97 C ILE A 12 7.769 30.521 16.546 1.00 92.72 C
|
| 98 |
+
ATOM 98 CA ILE A 12 6.383 30.274 15.953 1.00 92.81 C
|
| 99 |
+
ATOM 99 CB ILE A 12 5.478 29.565 16.987 1.00 91.92 C
|
| 100 |
+
ATOM 100 CD1 ILE A 12 5.532 27.704 18.746 1.00 84.81 C
|
| 101 |
+
ATOM 101 CG1 ILE A 12 6.128 28.261 17.460 1.00 88.74 C
|
| 102 |
+
ATOM 102 CG2 ILE A 12 4.089 29.303 16.396 1.00 88.61 C
|
| 103 |
+
ATOM 103 N ILE A 12 6.503 29.495 14.726 1.00 92.89 N
|
| 104 |
+
ATOM 104 O ILE A 12 8.683 29.714 16.359 1.00 91.72 O
|
| 105 |
+
ATOM 105 C THR A 13 9.545 31.200 19.021 1.00 92.81 C
|
| 106 |
+
ATOM 106 CA THR A 13 9.230 32.033 17.783 1.00 92.47 C
|
| 107 |
+
ATOM 107 CB THR A 13 9.254 33.529 18.147 1.00 91.32 C
|
| 108 |
+
ATOM 108 CG2 THR A 13 8.873 34.393 16.949 1.00 84.72 C
|
| 109 |
+
ATOM 109 N THR A 13 7.942 31.647 17.214 1.00 92.34 N
|
| 110 |
+
ATOM 110 O THR A 13 8.647 30.603 19.620 1.00 92.30 O
|
| 111 |
+
ATOM 111 OG1 THR A 13 8.325 33.771 19.211 1.00 85.26 O
|
| 112 |
+
ATOM 112 C ARG A 14 10.511 31.124 21.727 1.00 92.21 C
|
| 113 |
+
ATOM 113 CA ARG A 14 11.257 30.554 20.525 1.00 92.42 C
|
| 114 |
+
ATOM 114 CB ARG A 14 12.765 30.745 20.708 1.00 91.05 C
|
| 115 |
+
ATOM 115 CD ARG A 14 14.828 30.267 22.071 1.00 82.68 C
|
| 116 |
+
ATOM 116 CG ARG A 14 13.315 30.121 21.980 1.00 85.28 C
|
| 117 |
+
ATOM 117 CZ ARG A 14 16.244 28.698 23.355 1.00 75.34 C
|
| 118 |
+
ATOM 118 N ARG A 14 10.807 31.178 19.285 1.00 92.36 N
|
| 119 |
+
ATOM 119 NE ARG A 14 15.353 29.684 23.302 1.00 78.94 N
|
| 120 |
+
ATOM 120 NH1 ARG A 14 16.728 28.163 22.240 1.00 66.46 N
|
| 121 |
+
ATOM 121 NH2 ARG A 14 16.653 28.243 24.530 1.00 64.65 N
|
| 122 |
+
ATOM 122 O ARG A 14 10.053 30.375 22.592 1.00 91.32 O
|
| 123 |
+
ATOM 123 C ARG A 15 8.236 32.659 23.023 1.00 92.66 C
|
| 124 |
+
ATOM 124 CA ARG A 15 9.704 33.061 22.931 1.00 92.40 C
|
| 125 |
+
ATOM 125 CB ARG A 15 9.823 34.580 22.783 1.00 90.62 C
|
| 126 |
+
ATOM 126 CD ARG A 15 9.518 36.858 23.813 1.00 75.54 C
|
| 127 |
+
ATOM 127 CG ARG A 15 9.327 35.357 23.991 1.00 80.15 C
|
| 128 |
+
ATOM 128 CZ ARG A 15 9.089 38.925 25.099 1.00 65.97 C
|
| 129 |
+
ATOM 129 N ARG A 15 10.365 32.385 21.820 1.00 92.42 N
|
| 130 |
+
ATOM 130 NE ARG A 15 9.010 37.605 24.960 1.00 69.89 N
|
| 131 |
+
ATOM 131 NH1 ARG A 15 9.658 39.673 24.162 1.00 53.05 N
|
| 132 |
+
ATOM 132 NH2 ARG A 15 8.594 39.503 26.185 1.00 48.23 N
|
| 133 |
+
ATOM 133 O ARG A 15 7.713 32.445 24.118 1.00 91.96 O
|
| 134 |
+
ATOM 134 C GLU A 16 5.985 30.766 22.325 1.00 93.30 C
|
| 135 |
+
ATOM 135 CA GLU A 16 6.130 32.221 21.887 1.00 92.93 C
|
| 136 |
+
ATOM 136 CB GLU A 16 5.522 32.414 20.494 1.00 91.23 C
|
| 137 |
+
ATOM 137 CD GLU A 16 3.170 32.844 21.353 1.00 75.06 C
|
| 138 |
+
ATOM 138 CG GLU A 16 4.050 32.039 20.410 1.00 80.69 C
|
| 139 |
+
ATOM 139 N GLU A 16 7.529 32.638 21.896 1.00 93.01 N
|
| 140 |
+
ATOM 140 O GLU A 16 5.060 30.425 23.065 1.00 92.62 O
|
| 141 |
+
ATOM 141 OE1 GLU A 16 3.657 33.838 21.939 1.00 70.38 O
|
| 142 |
+
ATOM 142 OE2 GLU A 16 1.984 32.477 21.511 1.00 68.47 O
|
| 143 |
+
ATOM 143 C SER A 17 7.076 28.429 23.814 1.00 93.63 C
|
| 144 |
+
ATOM 144 CA SER A 17 6.904 28.544 22.303 1.00 93.95 C
|
| 145 |
+
ATOM 145 CB SER A 17 7.987 27.729 21.594 1.00 93.07 C
|
| 146 |
+
ATOM 146 N SER A 17 6.945 29.937 21.869 1.00 93.79 N
|
| 147 |
+
ATOM 147 O SER A 17 6.403 27.626 24.461 1.00 92.73 O
|
| 148 |
+
ATOM 148 OG SER A 17 9.276 28.103 22.049 1.00 82.54 O
|
| 149 |
+
ATOM 149 C GLU A 18 6.886 29.640 26.555 1.00 92.21 C
|
| 150 |
+
ATOM 150 CA GLU A 18 8.139 29.178 25.816 1.00 92.74 C
|
| 151 |
+
ATOM 151 CB GLU A 18 9.328 30.065 26.194 1.00 91.84 C
|
| 152 |
+
ATOM 152 CD GLU A 18 11.835 30.441 26.038 1.00 86.66 C
|
| 153 |
+
ATOM 153 CG GLU A 18 10.678 29.486 25.794 1.00 88.69 C
|
| 154 |
+
ATOM 154 N GLU A 18 7.932 29.186 24.371 1.00 92.85 N
|
| 155 |
+
ATOM 155 O GLU A 18 6.503 29.049 27.569 1.00 91.08 O
|
| 156 |
+
ATOM 156 OE1 GLU A 18 11.589 31.613 26.403 1.00 84.67 O
|
| 157 |
+
ATOM 157 OE2 GLU A 18 12.999 30.014 25.860 1.00 84.68 O
|
| 158 |
+
ATOM 158 C ARG A 19 4.003 30.075 26.758 1.00 91.58 C
|
| 159 |
+
ATOM 159 CA ARG A 19 5.068 31.166 26.699 1.00 91.60 C
|
| 160 |
+
ATOM 160 CB ARG A 19 4.533 32.380 25.937 1.00 90.21 C
|
| 161 |
+
ATOM 161 CD ARG A 19 2.789 34.189 25.767 1.00 77.95 C
|
| 162 |
+
ATOM 162 CG ARG A 19 3.382 33.087 26.634 1.00 82.67 C
|
| 163 |
+
ATOM 163 CZ ARG A 19 0.908 33.145 24.549 1.00 69.07 C
|
| 164 |
+
ATOM 164 N ARG A 19 6.292 30.668 26.079 1.00 91.94 N
|
| 165 |
+
ATOM 165 NE ARG A 19 2.139 33.648 24.578 1.00 71.86 N
|
| 166 |
+
ATOM 166 NH1 ARG A 19 0.167 33.103 25.650 1.00 54.05 N
|
| 167 |
+
ATOM 167 NH2 ARG A 19 0.414 32.679 23.411 1.00 49.34 N
|
| 168 |
+
ATOM 168 O ARG A 19 3.320 29.923 27.773 1.00 90.57 O
|
| 169 |
+
ATOM 169 C LEU A 20 3.233 27.069 26.587 1.00 92.21 C
|
| 170 |
+
ATOM 170 CA LEU A 20 2.848 28.231 25.678 1.00 92.30 C
|
| 171 |
+
ATOM 171 CB LEU A 20 2.687 27.738 24.238 1.00 91.68 C
|
| 172 |
+
ATOM 172 CD1 LEU A 20 2.190 28.191 21.822 1.00 87.08 C
|
| 173 |
+
ATOM 173 CD2 LEU A 20 0.620 29.012 23.600 1.00 86.80 C
|
| 174 |
+
ATOM 174 CG LEU A 20 2.076 28.728 23.246 1.00 89.74 C
|
| 175 |
+
ATOM 175 N LEU A 20 3.844 29.296 25.744 1.00 92.30 N
|
| 176 |
+
ATOM 176 O LEU A 20 2.382 26.511 27.283 1.00 91.41 O
|
| 177 |
+
ATOM 177 C LEU A 21 5.083 25.802 28.822 1.00 91.82 C
|
| 178 |
+
ATOM 178 CA LEU A 21 4.944 25.552 27.323 1.00 92.87 C
|
| 179 |
+
ATOM 179 CB LEU A 21 6.280 25.075 26.748 1.00 92.55 C
|
| 180 |
+
ATOM 180 CD1 LEU A 21 7.628 24.274 24.791 1.00 90.96 C
|
| 181 |
+
ATOM 181 CD2 LEU A 21 5.558 23.032 25.480 1.00 90.69 C
|
| 182 |
+
ATOM 182 CG LEU A 21 6.225 24.400 25.376 1.00 92.40 C
|
| 183 |
+
ATOM 183 N LEU A 21 4.492 26.757 26.635 1.00 92.86 N
|
| 184 |
+
ATOM 184 O LEU A 21 5.026 24.862 29.619 1.00 90.10 O
|
| 185 |
+
ATOM 185 C LEU A 22 4.178 27.575 31.322 1.00 88.45 C
|
| 186 |
+
ATOM 186 CA LEU A 22 5.511 27.373 30.612 1.00 89.77 C
|
| 187 |
+
ATOM 187 CB LEU A 22 6.377 28.628 30.758 1.00 88.66 C
|
| 188 |
+
ATOM 188 CD1 LEU A 22 8.549 29.835 30.432 1.00 82.49 C
|
| 189 |
+
ATOM 189 CD2 LEU A 22 8.541 27.493 31.332 1.00 82.17 C
|
| 190 |
+
ATOM 190 CG LEU A 22 7.854 28.479 30.392 1.00 86.33 C
|
| 191 |
+
ATOM 191 N LEU A 22 5.306 27.053 29.203 1.00 90.54 N
|
| 192 |
+
ATOM 192 O LEU A 22 4.146 27.910 32.509 1.00 85.54 O
|
| 193 |
+
ATOM 193 C ASN A 23 1.825 26.255 32.459 1.00 86.43 C
|
| 194 |
+
ATOM 194 CA ASN A 23 1.836 27.294 31.341 1.00 86.51 C
|
| 195 |
+
ATOM 195 CB ASN A 23 0.692 27.031 30.361 1.00 84.55 C
|
| 196 |
+
ATOM 196 CG ASN A 23 -0.674 27.200 30.997 1.00 77.46 C
|
| 197 |
+
ATOM 197 N ASN A 23 3.115 27.313 30.640 1.00 87.60 N
|
| 198 |
+
ATOM 198 ND2 ASN A 23 -1.669 27.541 30.187 1.00 69.28 N
|
| 199 |
+
ATOM 199 O ASN A 23 2.177 25.095 32.238 1.00 84.08 O
|
| 200 |
+
ATOM 200 OD1 ASN A 23 -0.834 27.028 32.209 1.00 71.11 O
|
| 201 |
+
ATOM 201 C ALA A 24 0.786 24.533 34.761 1.00 81.74 C
|
| 202 |
+
ATOM 202 CA ALA A 24 1.613 25.808 34.902 1.00 81.17 C
|
| 203 |
+
ATOM 203 CB ALA A 24 1.162 26.599 36.128 1.00 76.16 C
|
| 204 |
+
ATOM 204 N ALA A 24 1.515 26.632 33.700 1.00 81.35 N
|
| 205 |
+
ATOM 205 O ALA A 24 1.076 23.523 35.408 1.00 78.47 O
|
| 206 |
+
ATOM 206 C GLU A 25 -0.337 22.238 32.960 1.00 85.43 C
|
| 207 |
+
ATOM 207 CA GLU A 25 -0.998 23.310 33.822 1.00 84.06 C
|
| 208 |
+
ATOM 208 CB GLU A 25 -2.346 23.713 33.217 1.00 80.20 C
|
| 209 |
+
ATOM 209 CD GLU A 25 -4.559 24.915 33.555 1.00 68.62 C
|
| 210 |
+
ATOM 210 CG GLU A 25 -3.180 24.612 34.119 1.00 71.78 C
|
| 211 |
+
ATOM 211 N GLU A 25 -0.132 24.476 33.970 1.00 84.04 N
|
| 212 |
+
ATOM 212 O GLU A 25 -0.794 21.094 32.923 1.00 83.41 O
|
| 213 |
+
ATOM 213 OE1 GLU A 25 -4.802 24.630 32.361 1.00 66.48 O
|
| 214 |
+
ATOM 214 OE2 GLU A 25 -5.403 25.441 34.314 1.00 61.99 O
|
| 215 |
+
ATOM 215 C ASN A 26 2.321 20.736 32.295 1.00 86.18 C
|
| 216 |
+
ATOM 216 CA ASN A 26 1.433 21.670 31.480 1.00 87.02 C
|
| 217 |
+
ATOM 217 CB ASN A 26 2.254 22.371 30.395 1.00 85.65 C
|
| 218 |
+
ATOM 218 CG ASN A 26 1.386 23.012 29.328 1.00 84.83 C
|
| 219 |
+
ATOM 219 N ASN A 26 0.763 22.650 32.328 1.00 86.50 N
|
| 220 |
+
ATOM 220 ND2 ASN A 26 1.940 23.991 28.624 1.00 84.00 N
|
| 221 |
+
ATOM 221 O ASN A 26 3.162 21.193 33.074 1.00 83.71 O
|
| 222 |
+
ATOM 222 OD1 ASN A 26 0.229 22.629 29.141 1.00 83.96 O
|
| 223 |
+
ATOM 223 C PRO A 27 4.340 18.558 32.244 1.00 89.30 C
|
| 224 |
+
ATOM 224 CA PRO A 27 2.941 18.541 32.857 1.00 88.81 C
|
| 225 |
+
ATOM 225 CB PRO A 27 2.275 17.177 32.661 1.00 87.51 C
|
| 226 |
+
ATOM 226 CD PRO A 27 1.041 18.704 31.228 1.00 84.25 C
|
| 227 |
+
ATOM 227 CG PRO A 27 1.535 17.294 31.368 1.00 84.63 C
|
| 228 |
+
ATOM 228 N PRO A 27 2.019 19.464 32.189 1.00 88.61 N
|
| 229 |
+
ATOM 229 O PRO A 27 4.525 19.056 31.132 1.00 88.67 O
|
| 230 |
+
ATOM 230 C ARG A 28 6.557 16.954 31.313 1.00 90.94 C
|
| 231 |
+
ATOM 231 CA ARG A 28 6.582 17.851 32.546 1.00 90.16 C
|
| 232 |
+
ATOM 232 CB ARG A 28 7.442 17.215 33.640 1.00 88.60 C
|
| 233 |
+
ATOM 233 CD ARG A 28 9.738 16.559 34.442 1.00 80.27 C
|
| 234 |
+
ATOM 234 CG ARG A 28 8.925 17.169 33.308 1.00 82.80 C
|
| 235 |
+
ATOM 235 CZ ARG A 28 12.088 15.891 34.823 1.00 72.85 C
|
| 236 |
+
ATOM 236 N ARG A 28 5.232 18.104 33.037 1.00 89.78 N
|
| 237 |
+
ATOM 237 NE ARG A 28 11.168 16.577 34.151 1.00 75.12 N
|
| 238 |
+
ATOM 238 NH1 ARG A 28 11.743 15.116 35.845 1.00 62.02 N
|
| 239 |
+
ATOM 239 NH2 ARG A 28 13.362 15.981 34.473 1.00 59.07 N
|
| 240 |
+
ATOM 240 O ARG A 28 5.794 15.987 31.259 1.00 90.43 O
|
| 241 |
+
ATOM 241 C GLY A 29 6.457 17.113 27.954 1.00 93.18 C
|
| 242 |
+
ATOM 242 CA GLY A 29 7.419 16.619 29.018 1.00 92.78 C
|
| 243 |
+
ATOM 243 N GLY A 29 7.368 17.402 30.243 1.00 92.15 N
|
| 244 |
+
ATOM 244 O GLY A 29 6.367 16.529 26.871 1.00 92.71 O
|
| 245 |
+
ATOM 245 C THR A 30 5.773 19.388 26.138 1.00 94.70 C
|
| 246 |
+
ATOM 246 CA THR A 30 4.880 18.827 27.240 1.00 94.37 C
|
| 247 |
+
ATOM 247 CB THR A 30 4.009 19.956 27.823 1.00 93.46 C
|
| 248 |
+
ATOM 248 CG2 THR A 30 3.147 20.599 26.741 1.00 89.26 C
|
| 249 |
+
ATOM 249 N THR A 30 5.682 18.188 28.279 1.00 94.04 N
|
| 250 |
+
ATOM 250 O THR A 30 6.806 19.999 26.417 1.00 94.49 O
|
| 251 |
+
ATOM 251 OG1 THR A 30 3.156 19.416 28.840 1.00 88.13 O
|
| 252 |
+
ATOM 252 C PHE A 31 5.637 20.044 22.594 1.00 95.69 C
|
| 253 |
+
ATOM 253 CA PHE A 31 6.343 19.513 23.836 1.00 95.77 C
|
| 254 |
+
ATOM 254 CB PHE A 31 7.171 18.274 23.480 1.00 95.56 C
|
| 255 |
+
ATOM 255 CD1 PHE A 31 5.609 16.304 23.416 1.00 94.09 C
|
| 256 |
+
ATOM 256 CD2 PHE A 31 6.458 17.150 21.347 1.00 93.84 C
|
| 257 |
+
ATOM 257 CE1 PHE A 31 4.892 15.327 22.727 1.00 93.37 C
|
| 258 |
+
ATOM 258 CE2 PHE A 31 5.744 16.179 20.652 1.00 93.53 C
|
| 259 |
+
ATOM 259 CG PHE A 31 6.397 17.221 22.733 1.00 95.09 C
|
| 260 |
+
ATOM 260 CZ PHE A 31 4.963 15.267 21.344 1.00 92.80 C
|
| 261 |
+
ATOM 261 N PHE A 31 5.380 19.202 24.885 1.00 95.54 N
|
| 262 |
+
ATOM 262 O PHE A 31 4.426 19.878 22.443 1.00 95.39 O
|
| 263 |
+
ATOM 263 C LEU A 32 7.131 21.028 19.410 1.00 95.66 C
|
| 264 |
+
ATOM 264 CA LEU A 32 5.925 20.966 20.340 1.00 95.65 C
|
| 265 |
+
ATOM 265 CB LEU A 32 5.203 22.317 20.350 1.00 95.07 C
|
| 266 |
+
ATOM 266 CD1 LEU A 32 6.954 24.035 19.830 1.00 86.53 C
|
| 267 |
+
ATOM 267 CD2 LEU A 32 5.054 24.606 21.367 1.00 86.10 C
|
| 268 |
+
ATOM 268 CG LEU A 32 5.997 23.506 20.893 1.00 92.30 C
|
| 269 |
+
ATOM 269 N LEU A 32 6.329 20.594 21.692 1.00 95.55 N
|
| 270 |
+
ATOM 270 O LEU A 32 8.273 21.097 19.871 1.00 95.35 O
|
| 271 |
+
ATOM 271 C VAL A 33 7.643 22.303 16.302 1.00 95.49 C
|
| 272 |
+
ATOM 272 CA VAL A 33 7.914 21.046 17.126 1.00 95.79 C
|
| 273 |
+
ATOM 273 CB VAL A 33 7.952 19.804 16.207 1.00 95.30 C
|
| 274 |
+
ATOM 274 CG1 VAL A 33 8.922 20.022 15.045 1.00 92.73 C
|
| 275 |
+
ATOM 275 CG2 VAL A 33 8.341 18.562 17.005 1.00 92.38 C
|
| 276 |
+
ATOM 276 N VAL A 33 6.902 20.910 18.169 1.00 95.79 N
|
| 277 |
+
ATOM 277 O VAL A 33 6.505 22.554 15.898 1.00 94.83 O
|
| 278 |
+
ATOM 278 C ARG A 34 9.656 24.447 14.308 1.00 94.33 C
|
| 279 |
+
ATOM 279 CA ARG A 34 8.535 24.306 15.333 1.00 94.57 C
|
| 280 |
+
ATOM 280 CB ARG A 34 8.538 25.505 16.283 1.00 94.00 C
|
| 281 |
+
ATOM 281 CD ARG A 34 9.667 26.726 18.175 1.00 90.87 C
|
| 282 |
+
ATOM 282 CG ARG A 34 9.758 25.570 17.188 1.00 92.62 C
|
| 283 |
+
ATOM 283 CZ ARG A 34 12.032 27.210 18.709 1.00 87.40 C
|
| 284 |
+
ATOM 284 N ARG A 34 8.662 23.059 16.081 1.00 94.60 N
|
| 285 |
+
ATOM 285 NE ARG A 34 10.826 26.771 19.061 1.00 89.09 N
|
| 286 |
+
ATOM 286 NH1 ARG A 34 12.259 27.652 17.478 1.00 80.16 N
|
| 287 |
+
ATOM 287 NH2 ARG A 34 13.016 27.208 19.595 1.00 79.45 N
|
| 288 |
+
ATOM 288 O ARG A 34 10.651 23.721 14.366 1.00 93.66 O
|
| 289 |
+
ATOM 289 C GLU A 35 11.606 26.586 13.170 1.00 92.96 C
|
| 290 |
+
ATOM 290 CA GLU A 35 10.552 25.726 12.476 1.00 93.40 C
|
| 291 |
+
ATOM 291 CB GLU A 35 9.995 26.460 11.254 1.00 92.30 C
|
| 292 |
+
ATOM 292 CD GLU A 35 8.525 26.353 9.185 1.00 84.90 C
|
| 293 |
+
ATOM 293 CG GLU A 35 9.090 25.604 10.381 1.00 87.80 C
|
| 294 |
+
ATOM 294 N GLU A 35 9.476 25.366 13.394 1.00 93.52 N
|
| 295 |
+
ATOM 295 O GLU A 35 11.275 27.417 14.018 1.00 91.88 O
|
| 296 |
+
ATOM 296 OE1 GLU A 35 9.168 27.318 8.715 1.00 82.00 O
|
| 297 |
+
ATOM 297 OE2 GLU A 35 7.429 25.971 8.716 1.00 81.81 O
|
| 298 |
+
ATOM 298 C SER A 36 13.882 28.501 12.886 1.00 89.66 C
|
| 299 |
+
ATOM 299 CA SER A 36 13.917 27.069 13.411 1.00 90.19 C
|
| 300 |
+
ATOM 300 CB SER A 36 15.270 26.433 13.093 1.00 89.06 C
|
| 301 |
+
ATOM 301 N SER A 36 12.832 26.274 12.848 1.00 90.53 N
|
| 302 |
+
ATOM 302 O SER A 36 13.667 28.725 11.693 1.00 88.20 O
|
| 303 |
+
ATOM 303 OG SER A 36 16.332 27.259 13.542 1.00 84.72 O
|
| 304 |
+
ATOM 304 C GLU A 37 15.551 31.145 12.754 1.00 86.71 C
|
| 305 |
+
ATOM 305 CA GLU A 37 14.204 30.810 13.390 1.00 87.74 C
|
| 306 |
+
ATOM 306 CB GLU A 37 13.939 31.738 14.578 1.00 86.04 C
|
| 307 |
+
ATOM 307 CD GLU A 37 12.319 32.460 16.397 1.00 79.03 C
|
| 308 |
+
ATOM 308 CG GLU A 37 12.530 31.627 15.142 1.00 80.99 C
|
| 309 |
+
ATOM 309 N GLU A 37 14.152 29.412 13.809 1.00 88.51 N
|
| 310 |
+
ATOM 310 O GLU A 37 15.632 32.014 11.884 1.00 84.27 O
|
| 311 |
+
ATOM 311 OE1 GLU A 37 12.680 31.996 17.502 1.00 75.18 O
|
| 312 |
+
ATOM 312 OE2 GLU A 37 11.785 33.585 16.274 1.00 74.65 O
|
| 313 |
+
ATOM 313 C THR A 38 18.434 30.022 11.604 1.00 85.58 C
|
| 314 |
+
ATOM 314 CA THR A 38 17.884 30.855 12.757 1.00 86.46 C
|
| 315 |
+
ATOM 315 CB THR A 38 18.834 30.756 13.966 1.00 84.81 C
|
| 316 |
+
ATOM 316 CG2 THR A 38 18.412 31.710 15.078 1.00 76.40 C
|
| 317 |
+
ATOM 317 N THR A 38 16.535 30.426 13.109 1.00 87.33 N
|
| 318 |
+
ATOM 318 O THR A 38 19.390 30.427 10.940 1.00 83.12 O
|
| 319 |
+
ATOM 319 OG1 THR A 38 18.817 29.415 14.470 1.00 78.44 O
|
| 320 |
+
ATOM 320 C THR A 39 17.178 27.567 9.470 1.00 84.97 C
|
| 321 |
+
ATOM 321 CA THR A 39 18.321 27.939 10.411 1.00 85.15 C
|
| 322 |
+
ATOM 322 CB THR A 39 18.929 26.658 11.014 1.00 83.77 C
|
| 323 |
+
ATOM 323 CG2 THR A 39 19.579 25.797 9.936 1.00 79.08 C
|
| 324 |
+
ATOM 324 N THR A 39 17.859 28.847 11.454 1.00 85.53 N
|
| 325 |
+
ATOM 325 O THR A 39 16.217 26.914 9.881 1.00 83.37 O
|
| 326 |
+
ATOM 326 OG1 THR A 39 19.921 27.018 11.984 1.00 78.08 O
|
| 327 |
+
ATOM 327 C LYS A 40 16.161 26.235 7.012 1.00 83.87 C
|
| 328 |
+
ATOM 328 CA LYS A 40 16.264 27.735 7.273 1.00 84.03 C
|
| 329 |
+
ATOM 329 CB LYS A 40 16.570 28.474 5.969 1.00 81.74 C
|
| 330 |
+
ATOM 330 CD LYS A 40 15.777 29.222 3.699 1.00 73.53 C
|
| 331 |
+
ATOM 331 CE LYS A 40 14.672 29.125 2.656 1.00 64.80 C
|
| 332 |
+
ATOM 332 CG LYS A 40 15.451 28.399 4.939 1.00 76.18 C
|
| 333 |
+
ATOM 333 N LYS A 40 17.284 28.026 8.277 1.00 84.36 N
|
| 334 |
+
ATOM 334 NZ LYS A 40 14.982 29.940 1.444 1.00 60.41 N
|
| 335 |
+
ATOM 335 O LYS A 40 17.172 25.569 6.779 1.00 81.85 O
|
| 336 |
+
ATOM 336 C GLY A 41 14.867 23.509 7.955 1.00 83.83 C
|
| 337 |
+
ATOM 337 CA GLY A 41 14.671 24.430 6.766 1.00 83.47 C
|
| 338 |
+
ATOM 338 N GLY A 41 14.913 25.830 7.080 1.00 83.63 N
|
| 339 |
+
ATOM 339 O GLY A 41 14.592 22.310 7.870 1.00 82.36 O
|
| 340 |
+
ATOM 340 C ALA A 42 14.462 23.323 11.189 1.00 89.52 C
|
| 341 |
+
ATOM 341 CA ALA A 42 15.666 23.198 10.258 1.00 88.30 C
|
| 342 |
+
ATOM 342 CB ALA A 42 16.941 23.622 10.981 1.00 86.73 C
|
| 343 |
+
ATOM 343 N ALA A 42 15.478 23.993 9.047 1.00 88.11 N
|
| 344 |
+
ATOM 344 O ALA A 42 13.655 24.245 11.048 1.00 89.31 O
|
| 345 |
+
ATOM 345 C TYR A 43 13.800 22.421 14.457 1.00 93.51 C
|
| 346 |
+
ATOM 346 CA TYR A 43 13.228 22.419 13.044 1.00 93.50 C
|
| 347 |
+
ATOM 347 CB TYR A 43 12.317 21.203 12.852 1.00 92.88 C
|
| 348 |
+
ATOM 348 CD1 TYR A 43 10.460 21.798 11.247 1.00 88.79 C
|
| 349 |
+
ATOM 349 CD2 TYR A 43 12.249 20.431 10.450 1.00 88.70 C
|
| 350 |
+
ATOM 350 CE1 TYR A 43 9.853 21.744 9.997 1.00 88.79 C
|
| 351 |
+
ATOM 351 CE2 TYR A 43 11.651 20.370 9.196 1.00 88.96 C
|
| 352 |
+
ATOM 352 CG TYR A 43 11.664 21.143 11.492 1.00 91.42 C
|
| 353 |
+
ATOM 353 CZ TYR A 43 10.455 21.030 8.978 1.00 87.96 C
|
| 354 |
+
ATOM 354 N TYR A 43 14.294 22.424 12.049 1.00 93.12 N
|
| 355 |
+
ATOM 355 O TYR A 43 14.985 22.140 14.654 1.00 93.03 O
|
| 356 |
+
ATOM 356 OH TYR A 43 9.859 20.973 7.739 1.00 84.62 O
|
| 357 |
+
ATOM 357 C CYS A 44 12.285 21.941 17.609 1.00 95.05 C
|
| 358 |
+
ATOM 358 CA CYS A 44 13.345 22.672 16.795 1.00 94.83 C
|
| 359 |
+
ATOM 359 CB CYS A 44 13.523 24.093 17.330 1.00 93.33 C
|
| 360 |
+
ATOM 360 N CYS A 44 12.992 22.699 15.380 1.00 94.69 N
|
| 361 |
+
ATOM 361 O CYS A 44 11.089 22.082 17.347 1.00 94.67 O
|
| 362 |
+
ATOM 362 SG CYS A 44 14.926 24.971 16.611 1.00 64.45 S
|
| 363 |
+
ATOM 363 C LEU A 45 11.982 21.274 20.785 1.00 95.44 C
|
| 364 |
+
ATOM 364 CA LEU A 45 11.909 20.505 19.470 1.00 95.52 C
|
| 365 |
+
ATOM 365 CB LEU A 45 12.352 19.056 19.687 1.00 95.06 C
|
| 366 |
+
ATOM 366 CD1 LEU A 45 10.199 18.060 20.498 1.00 90.33 C
|
| 367 |
+
ATOM 367 CD2 LEU A 45 12.384 16.983 21.102 1.00 90.08 C
|
| 368 |
+
ATOM 368 CG LEU A 45 11.668 18.301 20.828 1.00 93.51 C
|
| 369 |
+
ATOM 369 N LEU A 45 12.732 21.144 18.448 1.00 95.40 N
|
| 370 |
+
ATOM 370 O LEU A 45 13.071 21.492 21.322 1.00 95.02 O
|
| 371 |
+
ATOM 371 C SER A 46 10.058 21.567 23.609 1.00 94.77 C
|
| 372 |
+
ATOM 372 CA SER A 46 10.807 22.414 22.587 1.00 94.94 C
|
| 373 |
+
ATOM 373 CB SER A 46 10.120 23.771 22.435 1.00 94.33 C
|
| 374 |
+
ATOM 374 N SER A 46 10.892 21.736 21.297 1.00 94.82 N
|
| 375 |
+
ATOM 375 O SER A 46 8.950 21.096 23.340 1.00 94.23 O
|
| 376 |
+
ATOM 376 OG SER A 46 10.848 24.608 21.553 1.00 89.32 O
|
| 377 |
+
ATOM 377 C VAL A 47 10.094 21.181 27.113 1.00 93.92 C
|
| 378 |
+
ATOM 378 CA VAL A 47 10.077 20.503 25.746 1.00 94.31 C
|
| 379 |
+
ATOM 379 CB VAL A 47 10.858 19.170 25.802 1.00 93.34 C
|
| 380 |
+
ATOM 380 CG1 VAL A 47 10.142 18.164 26.701 1.00 84.34 C
|
| 381 |
+
ATOM 381 CG2 VAL A 47 11.041 18.600 24.396 1.00 83.70 C
|
| 382 |
+
ATOM 382 N VAL A 47 10.629 21.405 24.740 1.00 94.35 N
|
| 383 |
+
ATOM 383 O VAL A 47 11.110 21.749 27.519 1.00 92.87 O
|
| 384 |
+
ATOM 384 C SER A 48 9.574 20.721 30.160 1.00 91.98 C
|
| 385 |
+
ATOM 385 CA SER A 48 8.905 21.664 29.165 1.00 92.38 C
|
| 386 |
+
ATOM 386 CB SER A 48 7.453 21.906 29.576 1.00 91.01 C
|
| 387 |
+
ATOM 387 N SER A 48 8.971 21.134 27.807 1.00 92.72 N
|
| 388 |
+
ATOM 388 O SER A 48 9.451 19.500 30.044 1.00 90.69 O
|
| 389 |
+
ATOM 389 OG SER A 48 6.743 20.681 29.660 1.00 76.79 O
|
| 390 |
+
ATOM 390 C ASP A 49 10.879 21.351 33.409 1.00 88.72 C
|
| 391 |
+
ATOM 391 CA ASP A 49 10.988 20.599 32.085 1.00 89.87 C
|
| 392 |
+
ATOM 392 CB ASP A 49 12.458 20.358 31.736 1.00 88.88 C
|
| 393 |
+
ATOM 393 CG ASP A 49 13.085 19.238 32.548 1.00 86.53 C
|
| 394 |
+
ATOM 394 N ASP A 49 10.320 21.327 31.011 1.00 90.50 N
|
| 395 |
+
ATOM 395 O ASP A 49 10.516 22.529 33.433 1.00 86.65 O
|
| 396 |
+
ATOM 396 OD1 ASP A 49 12.344 18.462 33.189 1.00 85.23 O
|
| 397 |
+
ATOM 397 OD2 ASP A 49 14.331 19.134 32.551 1.00 84.15 O
|
| 398 |
+
ATOM 398 C PHE A 50 12.255 20.795 36.533 1.00 84.40 C
|
| 399 |
+
ATOM 399 CA PHE A 50 11.008 21.228 35.772 1.00 85.76 C
|
| 400 |
+
ATOM 400 CB PHE A 50 9.751 20.815 36.546 1.00 83.55 C
|
| 401 |
+
ATOM 401 CD1 PHE A 50 9.081 22.691 38.083 1.00 74.12 C
|
| 402 |
+
ATOM 402 CD2 PHE A 50 10.126 20.761 39.031 1.00 74.56 C
|
| 403 |
+
ATOM 403 CE1 PHE A 50 8.986 23.268 39.348 1.00 73.61 C
|
| 404 |
+
ATOM 404 CE2 PHE A 50 10.034 21.330 40.298 1.00 73.79 C
|
| 405 |
+
ATOM 405 CG PHE A 50 9.650 21.435 37.914 1.00 78.83 C
|
| 406 |
+
ATOM 406 CZ PHE A 50 9.465 22.584 40.454 1.00 70.53 C
|
| 407 |
+
ATOM 407 N PHE A 50 10.994 20.657 34.430 1.00 86.19 N
|
| 408 |
+
ATOM 408 O PHE A 50 12.574 19.607 36.586 1.00 81.30 O
|
| 409 |
+
ATOM 409 C ASP A 51 14.128 22.220 39.046 1.00 82.73 C
|
| 410 |
+
ATOM 410 CA ASP A 51 14.298 21.530 37.695 1.00 82.24 C
|
| 411 |
+
ATOM 411 CB ASP A 51 15.564 22.037 37.001 1.00 79.02 C
|
| 412 |
+
ATOM 412 CG ASP A 51 16.813 21.862 37.846 1.00 71.24 C
|
| 413 |
+
ATOM 413 N ASP A 51 13.129 21.743 36.846 1.00 82.40 N
|
| 414 |
+
ATOM 414 O ASP A 51 13.624 23.342 39.118 1.00 80.93 O
|
| 415 |
+
ATOM 415 OD1 ASP A 51 17.127 22.755 38.663 1.00 64.71 O
|
| 416 |
+
ATOM 416 OD2 ASP A 51 17.491 20.823 37.692 1.00 67.74 O
|
| 417 |
+
ATOM 417 C ASN A 52 14.889 23.347 41.768 1.00 79.87 C
|
| 418 |
+
ATOM 418 CA ASN A 52 14.205 21.995 41.582 1.00 80.33 C
|
| 419 |
+
ATOM 419 CB ASN A 52 14.716 20.994 42.619 1.00 76.29 C
|
| 420 |
+
ATOM 420 CG ASN A 52 13.836 19.764 42.725 1.00 70.54 C
|
| 421 |
+
ATOM 421 N ASN A 52 14.398 21.478 40.231 1.00 79.71 N
|
| 422 |
+
ATOM 422 ND2 ASN A 52 14.415 18.659 43.181 1.00 67.39 N
|
| 423 |
+
ATOM 423 O ASN A 52 14.375 24.216 42.474 1.00 77.32 O
|
| 424 |
+
ATOM 424 OD1 ASN A 52 12.647 19.805 42.400 1.00 68.61 O
|
| 425 |
+
ATOM 425 C ALA A 53 16.190 25.803 40.415 1.00 79.94 C
|
| 426 |
+
ATOM 426 CA ALA A 53 16.737 24.688 41.302 1.00 80.63 C
|
| 427 |
+
ATOM 427 CB ALA A 53 18.209 24.435 40.986 1.00 76.62 C
|
| 428 |
+
ATOM 428 N ALA A 53 15.963 23.459 41.138 1.00 80.10 N
|
| 429 |
+
ATOM 429 O ALA A 53 16.058 26.947 40.856 1.00 78.00 O
|
| 430 |
+
ATOM 430 C LYS A 54 13.925 26.769 38.097 1.00 80.07 C
|
| 431 |
+
ATOM 431 CA LYS A 54 15.434 26.608 38.249 1.00 79.81 C
|
| 432 |
+
ATOM 432 CB LYS A 54 16.063 26.257 36.900 1.00 76.95 C
|
| 433 |
+
ATOM 433 CD LYS A 54 18.147 25.985 35.515 1.00 68.60 C
|
| 434 |
+
ATOM 434 CE LYS A 54 19.670 25.976 35.521 1.00 61.10 C
|
| 435 |
+
ATOM 435 CG LYS A 54 17.584 26.318 36.890 1.00 71.11 C
|
| 436 |
+
ATOM 436 N LYS A 54 15.758 25.591 39.246 1.00 80.28 N
|
| 437 |
+
ATOM 437 NZ LYS A 54 20.228 25.566 34.197 1.00 55.10 N
|
| 438 |
+
ATOM 438 O LYS A 54 13.450 27.801 37.620 1.00 77.48 O
|
| 439 |
+
ATOM 439 C GLY A 55 11.392 25.395 37.019 1.00 83.66 C
|
| 440 |
+
ATOM 440 CA GLY A 55 11.760 25.787 38.438 1.00 83.29 C
|
| 441 |
+
ATOM 441 N GLY A 55 13.192 25.754 38.687 1.00 83.03 N
|
| 442 |
+
ATOM 442 O GLY A 55 12.103 24.615 36.381 1.00 81.40 O
|
| 443 |
+
ATOM 443 C LEU A 56 10.641 26.087 34.150 1.00 86.31 C
|
| 444 |
+
ATOM 444 CA LEU A 56 9.758 25.469 35.228 1.00 85.70 C
|
| 445 |
+
ATOM 445 CB LEU A 56 8.319 25.969 35.075 1.00 82.97 C
|
| 446 |
+
ATOM 446 CD1 LEU A 56 5.943 25.969 35.874 1.00 68.36 C
|
| 447 |
+
ATOM 447 CD2 LEU A 56 7.020 23.822 35.152 1.00 68.72 C
|
| 448 |
+
ATOM 448 CG LEU A 56 7.243 25.175 35.818 1.00 75.36 C
|
| 449 |
+
ATOM 449 N LEU A 56 10.268 25.781 36.559 1.00 85.56 N
|
| 450 |
+
ATOM 450 O LEU A 56 10.986 27.269 34.225 1.00 84.51 O
|
| 451 |
+
ATOM 451 C ASN A 57 11.607 25.006 30.822 1.00 90.72 C
|
| 452 |
+
ATOM 452 CA ASN A 57 11.886 25.787 32.103 1.00 89.81 C
|
| 453 |
+
ATOM 453 CB ASN A 57 13.375 25.728 32.448 1.00 88.00 C
|
| 454 |
+
ATOM 454 CG ASN A 57 13.858 24.314 32.706 1.00 81.00 C
|
| 455 |
+
ATOM 455 N ASN A 57 11.082 25.294 33.217 1.00 89.71 N
|
| 456 |
+
ATOM 456 ND2 ASN A 57 14.224 24.030 33.950 1.00 74.93 N
|
| 457 |
+
ATOM 457 O ASN A 57 10.836 24.046 30.831 1.00 90.11 O
|
| 458 |
+
ATOM 458 OD1 ASN A 57 13.904 23.484 31.794 1.00 76.16 O
|
| 459 |
+
ATOM 459 C VAL A 58 13.236 24.561 27.820 1.00 91.92 C
|
| 460 |
+
ATOM 460 CA VAL A 58 11.873 24.848 28.444 1.00 92.09 C
|
| 461 |
+
ATOM 461 CB VAL A 58 11.033 25.738 27.501 1.00 91.16 C
|
| 462 |
+
ATOM 462 CG1 VAL A 58 10.897 25.090 26.124 1.00 86.26 C
|
| 463 |
+
ATOM 463 CG2 VAL A 58 9.656 26.007 28.106 1.00 85.49 C
|
| 464 |
+
ATOM 464 N VAL A 58 12.047 25.469 29.753 1.00 91.68 N
|
| 465 |
+
ATOM 465 O VAL A 58 14.106 25.435 27.784 1.00 91.01 O
|
| 466 |
+
ATOM 466 C LYS A 59 14.407 22.940 25.179 1.00 92.96 C
|
| 467 |
+
ATOM 467 CA LYS A 59 14.672 23.000 26.680 1.00 92.48 C
|
| 468 |
+
ATOM 468 CB LYS A 59 15.199 21.652 27.173 1.00 90.92 C
|
| 469 |
+
ATOM 469 CD LYS A 59 16.759 22.509 28.952 1.00 76.23 C
|
| 470 |
+
ATOM 470 CE LYS A 59 17.123 22.479 30.429 1.00 68.22 C
|
| 471 |
+
ATOM 471 CG LYS A 59 15.554 21.628 28.652 1.00 80.83 C
|
| 472 |
+
ATOM 472 N LYS A 59 13.466 23.377 27.412 1.00 92.45 N
|
| 473 |
+
ATOM 473 NZ LYS A 59 18.326 23.313 30.723 1.00 59.70 N
|
| 474 |
+
ATOM 474 O LYS A 59 13.379 22.415 24.744 1.00 92.51 O
|
| 475 |
+
ATOM 475 C HIS A 60 16.266 22.635 22.348 1.00 92.83 C
|
| 476 |
+
ATOM 476 CA HIS A 60 15.195 23.511 22.990 1.00 93.40 C
|
| 477 |
+
ATOM 477 CB HIS A 60 15.312 24.946 22.471 1.00 92.59 C
|
| 478 |
+
ATOM 478 CD2 HIS A 60 14.514 26.751 24.155 1.00 88.09 C
|
| 479 |
+
ATOM 479 CE1 HIS A 60 12.447 26.943 23.451 1.00 88.56 C
|
| 480 |
+
ATOM 480 CG HIS A 60 14.355 25.897 23.117 1.00 90.93 C
|
| 481 |
+
ATOM 481 N HIS A 60 15.295 23.485 24.444 1.00 93.07 N
|
| 482 |
+
ATOM 482 ND1 HIS A 60 13.049 26.039 22.696 1.00 87.94 N
|
| 483 |
+
ATOM 483 NE2 HIS A 60 13.314 27.390 24.343 1.00 89.60 N
|
| 484 |
+
ATOM 484 O HIS A 60 17.447 22.743 22.684 1.00 91.81 O
|
| 485 |
+
ATOM 485 C TYR A 61 16.619 21.093 19.300 1.00 93.38 C
|
| 486 |
+
ATOM 486 CA TYR A 61 16.713 20.876 20.805 1.00 93.71 C
|
| 487 |
+
ATOM 487 CB TYR A 61 16.400 19.415 21.142 1.00 93.42 C
|
| 488 |
+
ATOM 488 CD1 TYR A 61 17.706 18.694 23.181 1.00 91.92 C
|
| 489 |
+
ATOM 489 CD2 TYR A 61 15.386 19.199 23.442 1.00 91.68 C
|
| 490 |
+
ATOM 490 CE1 TYR A 61 17.801 18.398 24.537 1.00 91.01 C
|
| 491 |
+
ATOM 491 CE2 TYR A 61 15.470 18.906 24.800 1.00 91.12 C
|
| 492 |
+
ATOM 492 CG TYR A 61 16.499 19.098 22.615 1.00 93.01 C
|
| 493 |
+
ATOM 493 CZ TYR A 61 16.680 18.508 25.337 1.00 90.66 C
|
| 494 |
+
ATOM 494 N TYR A 61 15.810 21.772 21.519 1.00 93.61 N
|
| 495 |
+
ATOM 495 O TYR A 61 15.540 20.968 18.714 1.00 92.66 O
|
| 496 |
+
ATOM 496 OH TYR A 61 16.768 18.216 26.679 1.00 88.18 O
|
| 497 |
+
ATOM 497 C LYS A 62 17.566 20.142 16.550 1.00 92.83 C
|
| 498 |
+
ATOM 498 CA LYS A 62 17.732 21.501 17.223 1.00 92.65 C
|
| 499 |
+
ATOM 499 CB LYS A 62 19.028 22.163 16.754 1.00 91.13 C
|
| 500 |
+
ATOM 500 CD LYS A 62 20.266 23.351 14.912 1.00 80.19 C
|
| 501 |
+
ATOM 501 CE LYS A 62 20.224 23.807 13.460 1.00 71.73 C
|
| 502 |
+
ATOM 502 CG LYS A 62 19.038 22.527 15.277 1.00 83.72 C
|
| 503 |
+
ATOM 503 N LYS A 62 17.719 21.373 18.678 1.00 92.67 N
|
| 504 |
+
ATOM 504 NZ LYS A 62 21.380 24.689 13.122 1.00 63.79 N
|
| 505 |
+
ATOM 505 O LYS A 62 18.262 19.184 16.892 1.00 92.18 O
|
| 506 |
+
ATOM 506 C ILE A 63 17.106 19.183 13.417 1.00 92.02 C
|
| 507 |
+
ATOM 507 CA ILE A 63 16.418 18.916 14.754 1.00 93.31 C
|
| 508 |
+
ATOM 508 CB ILE A 63 14.930 18.565 14.530 1.00 92.97 C
|
| 509 |
+
ATOM 509 CD1 ILE A 63 12.707 18.325 15.781 1.00 90.84 C
|
| 510 |
+
ATOM 510 CG1 ILE A 63 14.226 18.338 15.873 1.00 92.14 C
|
| 511 |
+
ATOM 511 CG2 ILE A 63 14.795 17.334 13.628 1.00 91.73 C
|
| 512 |
+
ATOM 512 N ILE A 63 16.567 20.076 15.626 1.00 93.43 N
|
| 513 |
+
ATOM 513 O ILE A 63 16.705 20.082 12.674 1.00 90.05 O
|
| 514 |
+
ATOM 514 C ARG A 64 18.390 17.568 10.905 1.00 89.78 C
|
| 515 |
+
ATOM 515 CA ARG A 64 18.854 18.567 11.960 1.00 89.75 C
|
| 516 |
+
ATOM 516 CB ARG A 64 20.352 18.397 12.219 1.00 87.83 C
|
| 517 |
+
ATOM 517 CD ARG A 64 22.408 19.171 13.454 1.00 79.18 C
|
| 518 |
+
ATOM 518 CG ARG A 64 20.930 19.419 13.187 1.00 80.68 C
|
| 519 |
+
ATOM 519 CZ ARG A 64 24.229 20.191 14.777 1.00 69.40 C
|
| 520 |
+
ATOM 520 N ARG A 64 18.098 18.410 13.198 1.00 90.30 N
|
| 521 |
+
ATOM 521 NE ARG A 64 22.964 20.164 14.368 1.00 72.95 N
|
| 522 |
+
ATOM 522 NH1 ARG A 64 25.098 19.277 14.359 1.00 62.62 N
|
| 523 |
+
ATOM 523 NH2 ARG A 64 24.631 21.140 15.611 1.00 59.97 N
|
| 524 |
+
ATOM 524 O ARG A 64 17.884 16.494 11.239 1.00 88.61 O
|
| 525 |
+
ATOM 525 C LYS A 65 19.414 16.745 7.804 1.00 86.69 C
|
| 526 |
+
ATOM 526 CA LYS A 65 18.155 17.154 8.563 1.00 87.24 C
|
| 527 |
+
ATOM 527 CB LYS A 65 17.192 17.885 7.626 1.00 85.15 C
|
| 528 |
+
ATOM 528 CD LYS A 65 15.578 17.760 5.698 1.00 77.93 C
|
| 529 |
+
ATOM 529 CE LYS A 65 14.984 16.877 4.610 1.00 71.42 C
|
| 530 |
+
ATOM 530 CG LYS A 65 16.615 17.009 6.524 1.00 79.22 C
|
| 531 |
+
ATOM 531 N LYS A 65 18.483 17.989 9.715 1.00 87.87 N
|
| 532 |
+
ATOM 532 NZ LYS A 65 14.070 17.645 3.712 1.00 67.05 N
|
| 533 |
+
ATOM 533 O LYS A 65 20.265 17.585 7.504 1.00 84.65 O
|
| 534 |
+
ATOM 534 C LEU A 66 20.382 15.297 5.244 1.00 85.68 C
|
| 535 |
+
ATOM 535 CA LEU A 66 20.625 15.007 6.721 1.00 86.11 C
|
| 536 |
+
ATOM 536 CB LEU A 66 20.822 13.503 6.932 1.00 84.46 C
|
| 537 |
+
ATOM 537 CD1 LEU A 66 21.161 11.556 8.474 1.00 74.32 C
|
| 538 |
+
ATOM 538 CD2 LEU A 66 22.714 13.523 8.582 1.00 74.37 C
|
| 539 |
+
ATOM 539 CG LEU A 66 21.281 13.068 8.325 1.00 79.46 C
|
| 540 |
+
ATOM 540 N LEU A 66 19.518 15.497 7.536 1.00 86.48 N
|
| 541 |
+
ATOM 541 O LEU A 66 19.235 15.444 4.815 1.00 83.74 O
|
| 542 |
+
ATOM 542 C ASP A 67 20.484 14.416 2.417 1.00 82.29 C
|
| 543 |
+
ATOM 543 CA ASP A 67 21.323 15.541 3.019 1.00 82.90 C
|
| 544 |
+
ATOM 544 CB ASP A 67 22.703 15.579 2.358 1.00 80.04 C
|
| 545 |
+
ATOM 545 CG ASP A 67 23.488 16.832 2.698 1.00 74.19 C
|
| 546 |
+
ATOM 546 N ASP A 67 21.452 15.383 4.465 1.00 82.66 N
|
| 547 |
+
ATOM 547 O ASP A 67 19.755 14.630 1.446 1.00 80.22 O
|
| 548 |
+
ATOM 548 OD1 ASP A 67 22.874 17.857 3.066 1.00 72.15 O
|
| 549 |
+
ATOM 549 OD2 ASP A 67 24.734 16.796 2.595 1.00 76.68 O
|
| 550 |
+
ATOM 550 C SER A 68 18.425 12.129 2.917 1.00 81.95 C
|
| 551 |
+
ATOM 551 CA SER A 68 19.896 12.070 2.522 1.00 82.97 C
|
| 552 |
+
ATOM 552 CB SER A 68 20.526 10.782 3.057 1.00 80.45 C
|
| 553 |
+
ATOM 553 N SER A 68 20.623 13.237 3.013 1.00 83.92 N
|
| 554 |
+
ATOM 554 O SER A 68 17.631 11.280 2.503 1.00 78.68 O
|
| 555 |
+
ATOM 555 OG SER A 68 20.500 10.761 4.474 1.00 72.50 O
|
| 556 |
+
ATOM 556 C GLY A 69 16.367 12.936 5.493 1.00 82.79 C
|
| 557 |
+
ATOM 557 CA GLY A 69 16.670 13.370 4.072 1.00 83.01 C
|
| 558 |
+
ATOM 558 N GLY A 69 18.063 13.179 3.701 1.00 83.02 N
|
| 559 |
+
ATOM 559 O GLY A 69 15.243 13.103 5.971 1.00 79.85 O
|
| 560 |
+
ATOM 560 C GLY A 70 17.042 13.007 8.618 1.00 87.55 C
|
| 561 |
+
ATOM 561 CA GLY A 70 17.009 11.880 7.604 1.00 87.33 C
|
| 562 |
+
ATOM 562 N GLY A 70 17.228 12.332 6.239 1.00 87.04 N
|
| 563 |
+
ATOM 563 O GLY A 70 17.683 14.035 8.390 1.00 85.63 O
|
| 564 |
+
ATOM 564 C PHE A 71 16.911 13.281 12.077 1.00 91.09 C
|
| 565 |
+
ATOM 565 CA PHE A 71 16.237 13.806 10.815 1.00 91.32 C
|
| 566 |
+
ATOM 566 CB PHE A 71 14.785 14.189 11.117 1.00 90.38 C
|
| 567 |
+
ATOM 567 CD1 PHE A 71 14.106 16.191 9.754 1.00 86.34 C
|
| 568 |
+
ATOM 568 CD2 PHE A 71 13.355 14.031 9.056 1.00 86.73 C
|
| 569 |
+
ATOM 569 CE1 PHE A 71 13.443 16.776 8.678 1.00 88.04 C
|
| 570 |
+
ATOM 570 CE2 PHE A 71 12.691 14.608 7.977 1.00 87.97 C
|
| 571 |
+
ATOM 571 CG PHE A 71 14.067 14.817 9.953 1.00 88.94 C
|
| 572 |
+
ATOM 572 CZ PHE A 71 12.735 15.980 7.790 1.00 87.02 C
|
| 573 |
+
ATOM 573 N PHE A 71 16.295 12.816 9.747 1.00 90.37 N
|
| 574 |
+
ATOM 574 O PHE A 71 16.851 12.084 12.367 1.00 90.21 O
|
| 575 |
+
ATOM 575 C TYR A 72 18.334 14.932 14.934 1.00 91.02 C
|
| 576 |
+
ATOM 576 CA TYR A 72 18.107 13.753 13.995 1.00 91.12 C
|
| 577 |
+
ATOM 577 CB TYR A 72 19.434 13.038 13.723 1.00 90.11 C
|
| 578 |
+
ATOM 578 CD1 TYR A 72 20.517 14.199 11.758 1.00 84.48 C
|
| 579 |
+
ATOM 579 CD2 TYR A 72 21.472 14.512 13.926 1.00 85.01 C
|
| 580 |
+
ATOM 580 CE1 TYR A 72 21.492 15.021 11.203 1.00 84.83 C
|
| 581 |
+
ATOM 581 CE2 TYR A 72 22.451 15.335 13.381 1.00 85.43 C
|
| 582 |
+
ATOM 582 CG TYR A 72 20.493 13.932 13.125 1.00 87.83 C
|
| 583 |
+
ATOM 583 CZ TYR A 72 22.453 15.584 12.020 1.00 82.84 C
|
| 584 |
+
ATOM 584 N TYR A 72 17.494 14.190 12.746 1.00 90.73 N
|
| 585 |
+
ATOM 585 O TYR A 72 18.438 16.077 14.488 1.00 90.10 O
|
| 586 |
+
ATOM 586 OH TYR A 72 23.420 16.399 11.477 1.00 78.62 O
|
| 587 |
+
ATOM 587 C ILE A 73 20.175 15.118 17.731 1.00 87.75 C
|
| 588 |
+
ATOM 588 CA ILE A 73 18.750 15.466 17.304 1.00 90.73 C
|
| 589 |
+
ATOM 589 CB ILE A 73 17.802 15.434 18.524 1.00 89.39 C
|
| 590 |
+
ATOM 590 CD1 ILE A 73 15.376 15.856 19.232 1.00 81.65 C
|
| 591 |
+
ATOM 591 CG1 ILE A 73 16.437 16.026 18.154 1.00 84.01 C
|
| 592 |
+
ATOM 592 CG2 ILE A 73 18.421 16.182 19.707 1.00 82.71 C
|
| 593 |
+
ATOM 593 N ILE A 73 18.309 14.545 16.261 1.00 90.71 N
|
| 594 |
+
ATOM 594 O ILE A 73 21.027 16.002 17.847 1.00 83.89 O
|
| 595 |
+
ATOM 595 C THR A 74 22.132 12.422 17.028 1.00 84.89 C
|
| 596 |
+
ATOM 596 CA THR A 74 21.730 13.285 18.221 1.00 84.69 C
|
| 597 |
+
ATOM 597 CB THR A 74 21.789 12.443 19.509 1.00 82.27 C
|
| 598 |
+
ATOM 598 CG2 THR A 74 21.197 13.203 20.692 1.00 71.58 C
|
| 599 |
+
ATOM 599 N THR A 74 20.403 13.856 18.023 1.00 85.77 N
|
| 600 |
+
ATOM 600 O THR A 74 21.303 11.700 16.471 1.00 82.56 O
|
| 601 |
+
ATOM 601 OG1 THR A 74 21.049 11.231 19.316 1.00 71.84 O
|
| 602 |
+
ATOM 602 C SER A 75 23.702 10.313 15.471 1.00 80.03 C
|
| 603 |
+
ATOM 603 CA SER A 75 23.791 11.830 15.347 1.00 79.69 C
|
| 604 |
+
ATOM 604 CB SER A 75 25.227 12.240 15.017 1.00 75.80 C
|
| 605 |
+
ATOM 605 N SER A 75 23.339 12.487 16.570 1.00 79.74 N
|
| 606 |
+
ATOM 606 O SER A 75 23.735 9.600 14.466 1.00 77.03 O
|
| 607 |
+
ATOM 607 OG SER A 75 26.093 11.957 16.103 1.00 68.31 O
|
| 608 |
+
ATOM 608 C ARG A 76 22.180 7.689 16.401 1.00 82.67 C
|
| 609 |
+
ATOM 609 CA ARG A 76 23.529 8.298 16.767 1.00 82.29 C
|
| 610 |
+
ATOM 610 CB ARG A 76 23.880 7.959 18.217 1.00 78.87 C
|
| 611 |
+
ATOM 611 CD ARG A 76 25.628 7.884 20.030 1.00 67.64 C
|
| 612 |
+
ATOM 612 CG ARG A 76 25.307 8.312 18.604 1.00 70.84 C
|
| 613 |
+
ATOM 613 CZ ARG A 76 27.479 8.145 21.648 1.00 60.24 C
|
| 614 |
+
ATOM 614 N ARG A 76 23.524 9.743 16.565 1.00 82.62 N
|
| 615 |
+
ATOM 615 NE ARG A 76 26.965 8.310 20.433 1.00 58.37 N
|
| 616 |
+
ATOM 616 NH1 ARG A 76 26.774 7.557 22.609 1.00 46.08 N
|
| 617 |
+
ATOM 617 NH2 ARG A 76 28.707 8.570 21.907 1.00 41.49 N
|
| 618 |
+
ATOM 618 O ARG A 76 22.093 6.498 16.095 1.00 80.20 O
|
| 619 |
+
ATOM 619 C THR A 77 19.234 8.867 15.040 1.00 86.08 C
|
| 620 |
+
ATOM 620 CA THR A 77 19.918 7.996 16.090 1.00 85.88 C
|
| 621 |
+
ATOM 621 CB THR A 77 19.055 7.951 17.364 1.00 83.31 C
|
| 622 |
+
ATOM 622 CG2 THR A 77 17.729 7.242 17.106 1.00 74.42 C
|
| 623 |
+
ATOM 623 N THR A 77 21.261 8.489 16.377 1.00 85.63 N
|
| 624 |
+
ATOM 624 O THR A 77 18.969 10.047 15.282 1.00 84.38 O
|
| 625 |
+
ATOM 625 OG1 THR A 77 19.767 7.250 18.392 1.00 76.05 O
|
| 626 |
+
ATOM 626 C GLN A 78 17.000 8.472 12.453 1.00 90.38 C
|
| 627 |
+
ATOM 627 CA GLN A 78 18.391 9.002 12.790 1.00 89.94 C
|
| 628 |
+
ATOM 628 CB GLN A 78 19.296 8.922 11.559 1.00 87.60 C
|
| 629 |
+
ATOM 629 CD GLN A 78 21.620 9.232 10.606 1.00 74.09 C
|
| 630 |
+
ATOM 630 CG GLN A 78 20.704 9.452 11.795 1.00 78.29 C
|
| 631 |
+
ATOM 631 N GLN A 78 18.978 8.269 13.907 1.00 89.51 N
|
| 632 |
+
ATOM 632 NE2 GLN A 78 22.911 9.481 10.798 1.00 65.07 N
|
| 633 |
+
ATOM 633 O GLN A 78 16.721 7.286 12.639 1.00 89.36 O
|
| 634 |
+
ATOM 634 OE1 GLN A 78 21.172 8.841 9.524 1.00 71.61 O
|
| 635 |
+
ATOM 635 C PHE A 79 14.494 9.532 10.138 1.00 91.20 C
|
| 636 |
+
ATOM 636 CA PHE A 79 14.871 9.040 11.531 1.00 91.43 C
|
| 637 |
+
ATOM 637 CB PHE A 79 13.901 9.613 12.570 1.00 91.04 C
|
| 638 |
+
ATOM 638 CD1 PHE A 79 13.802 8.047 14.536 1.00 88.83 C
|
| 639 |
+
ATOM 639 CD2 PHE A 79 15.009 10.098 14.772 1.00 88.87 C
|
| 640 |
+
ATOM 640 CE1 PHE A 79 14.119 7.705 15.850 1.00 88.99 C
|
| 641 |
+
ATOM 641 CE2 PHE A 79 15.330 9.763 16.084 1.00 89.24 C
|
| 642 |
+
ATOM 642 CG PHE A 79 14.244 9.245 13.987 1.00 90.53 C
|
| 643 |
+
ATOM 643 CZ PHE A 79 14.883 8.566 16.622 1.00 88.37 C
|
| 644 |
+
ATOM 644 N PHE A 79 16.244 9.406 11.855 1.00 90.89 N
|
| 645 |
+
ATOM 645 O PHE A 79 14.969 10.579 9.694 1.00 90.40 O
|
| 646 |
+
ATOM 646 C ASN A 80 12.153 10.197 8.141 1.00 91.08 C
|
| 647 |
+
ATOM 647 CA ASN A 80 13.198 9.086 8.173 1.00 91.00 C
|
| 648 |
+
ATOM 648 CB ASN A 80 12.671 7.840 7.457 1.00 89.14 C
|
| 649 |
+
ATOM 649 CG ASN A 80 13.752 6.806 7.211 1.00 80.88 C
|
| 650 |
+
ATOM 650 N ASN A 80 13.594 8.761 9.539 1.00 91.12 N
|
| 651 |
+
ATOM 651 ND2 ASN A 80 13.365 5.537 7.188 1.00 73.16 N
|
| 652 |
+
ATOM 652 O ASN A 80 11.881 10.769 7.084 1.00 89.83 O
|
| 653 |
+
ATOM 653 OD1 ASN A 80 14.927 7.147 7.045 1.00 73.53 O
|
| 654 |
+
ATOM 654 C SER A 81 10.489 12.114 10.709 1.00 92.97 C
|
| 655 |
+
ATOM 655 CA SER A 81 10.547 11.508 9.310 1.00 92.20 C
|
| 656 |
+
ATOM 656 CB SER A 81 9.177 10.945 8.931 1.00 91.17 C
|
| 657 |
+
ATOM 657 N SER A 81 11.568 10.469 9.224 1.00 91.64 N
|
| 658 |
+
ATOM 658 O SER A 81 10.958 11.506 11.673 1.00 92.83 O
|
| 659 |
+
ATOM 659 OG SER A 81 8.717 10.037 9.917 1.00 87.33 O
|
| 660 |
+
ATOM 660 C LEU A 82 8.772 13.164 12.939 1.00 94.33 C
|
| 661 |
+
ATOM 661 CA LEU A 82 9.728 13.975 12.069 1.00 93.86 C
|
| 662 |
+
ATOM 662 CB LEU A 82 9.189 15.397 11.888 1.00 92.33 C
|
| 663 |
+
ATOM 663 CD1 LEU A 82 9.454 17.736 11.028 1.00 73.57 C
|
| 664 |
+
ATOM 664 CD2 LEU A 82 11.308 16.666 12.337 1.00 73.47 C
|
| 665 |
+
ATOM 665 CG LEU A 82 10.175 16.431 11.342 1.00 83.94 C
|
| 666 |
+
ATOM 666 N LEU A 82 9.923 13.333 10.774 1.00 93.23 N
|
| 667 |
+
ATOM 667 O LEU A 82 8.907 13.142 14.164 1.00 94.04 O
|
| 668 |
+
ATOM 668 C GLN A 83 7.532 10.486 13.770 1.00 94.72 C
|
| 669 |
+
ATOM 669 CA GLN A 83 6.811 11.628 13.061 1.00 94.75 C
|
| 670 |
+
ATOM 670 CB GLN A 83 5.752 11.069 12.108 1.00 93.86 C
|
| 671 |
+
ATOM 671 CD GLN A 83 5.238 12.658 10.206 1.00 86.13 C
|
| 672 |
+
ATOM 672 CG GLN A 83 4.803 12.123 11.557 1.00 89.61 C
|
| 673 |
+
ATOM 673 N GLN A 83 7.752 12.477 12.339 1.00 94.55 N
|
| 674 |
+
ATOM 674 NE2 GLN A 83 4.273 13.058 9.387 1.00 83.79 N
|
| 675 |
+
ATOM 675 O GLN A 83 7.257 10.201 14.938 1.00 94.28 O
|
| 676 |
+
ATOM 676 OE1 GLN A 83 6.435 12.713 9.902 1.00 85.04 O
|
| 677 |
+
ATOM 677 C GLN A 84 10.105 9.317 14.813 1.00 94.18 C
|
| 678 |
+
ATOM 678 CA GLN A 84 9.235 8.805 13.669 1.00 94.08 C
|
| 679 |
+
ATOM 679 CB GLN A 84 10.103 8.101 12.624 1.00 92.94 C
|
| 680 |
+
ATOM 680 CD GLN A 84 10.198 6.548 10.628 1.00 81.04 C
|
| 681 |
+
ATOM 681 CG GLN A 84 9.312 7.247 11.642 1.00 85.96 C
|
| 682 |
+
ATOM 682 N GLN A 84 8.476 9.890 13.057 1.00 94.01 N
|
| 683 |
+
ATOM 683 NE2 GLN A 84 9.578 5.864 9.671 1.00 74.62 N
|
| 684 |
+
ATOM 684 O GLN A 84 10.259 8.642 15.833 1.00 93.62 O
|
| 685 |
+
ATOM 685 OE1 GLN A 84 11.428 6.622 10.703 1.00 78.91 O
|
| 686 |
+
ATOM 686 C LEU A 85 10.666 11.362 16.875 1.00 94.44 C
|
| 687 |
+
ATOM 687 CA LEU A 85 11.484 11.104 15.615 1.00 94.18 C
|
| 688 |
+
ATOM 688 CB LEU A 85 12.092 12.414 15.109 1.00 93.23 C
|
| 689 |
+
ATOM 689 CD1 LEU A 85 14.124 13.868 15.317 1.00 79.27 C
|
| 690 |
+
ATOM 690 CD2 LEU A 85 12.216 14.144 16.923 1.00 79.52 C
|
| 691 |
+
ATOM 691 CG LEU A 85 13.012 13.155 16.079 1.00 87.72 C
|
| 692 |
+
ATOM 692 N LEU A 85 10.664 10.487 14.579 1.00 93.83 N
|
| 693 |
+
ATOM 693 O LEU A 85 11.062 10.961 17.972 1.00 94.09 O
|
| 694 |
+
ATOM 694 C VAL A 86 8.158 10.998 18.552 1.00 94.81 C
|
| 695 |
+
ATOM 695 CA VAL A 86 8.640 12.286 17.888 1.00 95.09 C
|
| 696 |
+
ATOM 696 CB VAL A 86 7.434 13.152 17.461 1.00 94.64 C
|
| 697 |
+
ATOM 697 CG1 VAL A 86 6.415 13.254 18.594 1.00 93.10 C
|
| 698 |
+
ATOM 698 CG2 VAL A 86 7.900 14.542 17.030 1.00 92.66 C
|
| 699 |
+
ATOM 699 N VAL A 86 9.497 11.964 16.751 1.00 94.90 N
|
| 700 |
+
ATOM 700 O VAL A 86 8.133 10.899 19.781 1.00 94.17 O
|
| 701 |
+
ATOM 701 C ALA A 87 8.427 8.053 19.143 1.00 94.68 C
|
| 702 |
+
ATOM 702 CA ALA A 87 7.335 8.709 18.302 1.00 94.85 C
|
| 703 |
+
ATOM 703 CB ALA A 87 6.897 7.773 17.179 1.00 94.00 C
|
| 704 |
+
ATOM 704 N ALA A 87 7.790 9.985 17.754 1.00 94.96 N
|
| 705 |
+
ATOM 705 O ALA A 87 8.156 7.529 20.226 1.00 94.00 O
|
| 706 |
+
ATOM 706 C TYR A 88 10.943 8.250 20.695 1.00 94.27 C
|
| 707 |
+
ATOM 707 CA TYR A 88 10.735 7.552 19.356 1.00 94.45 C
|
| 708 |
+
ATOM 708 CB TYR A 88 12.016 7.633 18.521 1.00 93.93 C
|
| 709 |
+
ATOM 709 CD1 TYR A 88 13.526 5.728 19.208 1.00 89.00 C
|
| 710 |
+
ATOM 710 CD2 TYR A 88 14.099 7.939 19.911 1.00 88.74 C
|
| 711 |
+
ATOM 711 CE1 TYR A 88 14.649 5.224 19.857 1.00 88.35 C
|
| 712 |
+
ATOM 712 CE2 TYR A 88 15.223 7.444 20.565 1.00 88.67 C
|
| 713 |
+
ATOM 713 CG TYR A 88 13.236 7.090 19.225 1.00 92.21 C
|
| 714 |
+
ATOM 714 CZ TYR A 88 15.489 6.088 20.531 1.00 86.95 C
|
| 715 |
+
ATOM 715 N TYR A 88 9.613 8.137 18.631 1.00 94.37 N
|
| 716 |
+
ATOM 716 O TYR A 88 11.056 7.593 21.733 1.00 93.60 O
|
| 717 |
+
ATOM 717 OH TYR A 88 16.601 5.594 21.177 1.00 80.98 O
|
| 718 |
+
ATOM 718 C TYR A 89 10.079 10.309 22.885 1.00 93.98 C
|
| 719 |
+
ATOM 719 CA TYR A 89 11.286 10.282 21.956 1.00 94.33 C
|
| 720 |
+
ATOM 720 CB TYR A 89 11.727 11.712 21.630 1.00 93.88 C
|
| 721 |
+
ATOM 721 CD1 TYR A 89 14.205 11.501 22.073 1.00 91.02 C
|
| 722 |
+
ATOM 722 CD2 TYR A 89 13.500 12.240 19.914 1.00 90.78 C
|
| 723 |
+
ATOM 723 CE1 TYR A 89 15.536 11.599 21.680 1.00 90.46 C
|
| 724 |
+
ATOM 724 CE2 TYR A 89 14.826 12.342 19.509 1.00 90.55 C
|
| 725 |
+
ATOM 725 CG TYR A 89 13.169 11.819 21.197 1.00 93.16 C
|
| 726 |
+
ATOM 726 CZ TYR A 89 15.836 12.020 20.398 1.00 89.66 C
|
| 727 |
+
ATOM 727 N TYR A 89 10.985 9.548 20.731 1.00 94.03 N
|
| 728 |
+
ATOM 728 O TYR A 89 10.179 10.756 24.030 1.00 93.10 O
|
| 729 |
+
ATOM 729 OH TYR A 89 17.151 12.119 20.004 1.00 86.24 O
|
| 730 |
+
ATOM 730 C SER A 90 7.944 8.419 24.091 1.00 93.98 C
|
| 731 |
+
ATOM 731 CA SER A 90 7.773 9.675 23.245 1.00 94.78 C
|
| 732 |
+
ATOM 732 CB SER A 90 6.494 9.572 22.415 1.00 93.92 C
|
| 733 |
+
ATOM 733 N SER A 90 8.929 9.891 22.380 1.00 94.89 N
|
| 734 |
+
ATOM 734 O SER A 90 7.312 8.279 25.140 1.00 92.41 O
|
| 735 |
+
ATOM 735 OG SER A 90 6.197 10.809 21.790 1.00 83.61 O
|
| 736 |
+
ATOM 736 C LYS A 91 10.481 6.336 25.116 1.00 92.74 C
|
| 737 |
+
ATOM 737 CA LYS A 91 9.138 6.311 24.393 1.00 93.56 C
|
| 738 |
+
ATOM 738 CB LYS A 91 9.086 5.129 23.423 1.00 92.17 C
|
| 739 |
+
ATOM 739 CD LYS A 91 7.730 3.714 21.843 1.00 80.04 C
|
| 740 |
+
ATOM 740 CE LYS A 91 6.387 3.540 21.146 1.00 72.88 C
|
| 741 |
+
ATOM 741 CG LYS A 91 7.719 4.905 22.792 1.00 84.62 C
|
| 742 |
+
ATOM 742 N LYS A 91 8.899 7.566 23.685 1.00 94.01 N
|
| 743 |
+
ATOM 743 NZ LYS A 91 6.408 2.403 20.179 1.00 66.61 N
|
| 744 |
+
ATOM 744 O LYS A 91 10.671 5.628 26.107 1.00 90.95 O
|
| 745 |
+
ATOM 745 C HIS A 92 13.208 8.699 25.280 1.00 89.33 C
|
| 746 |
+
ATOM 746 CA HIS A 92 12.762 7.253 25.086 1.00 90.62 C
|
| 747 |
+
ATOM 747 CB HIS A 92 13.725 6.529 24.144 1.00 88.29 C
|
| 748 |
+
ATOM 748 CD2 HIS A 92 13.480 3.955 24.340 1.00 72.15 C
|
| 749 |
+
ATOM 749 CE1 HIS A 92 12.251 3.621 22.555 1.00 72.91 C
|
| 750 |
+
ATOM 750 CG HIS A 92 13.269 5.158 23.758 1.00 79.76 C
|
| 751 |
+
ATOM 751 N HIS A 92 11.398 7.186 24.574 1.00 90.67 N
|
| 752 |
+
ATOM 752 ND1 HIS A 92 12.496 4.918 22.642 1.00 69.91 N
|
| 753 |
+
ATOM 753 NE2 HIS A 92 12.837 3.013 23.573 1.00 72.52 N
|
| 754 |
+
ATOM 754 O HIS A 92 13.018 9.536 24.395 1.00 86.78 O
|
| 755 |
+
ATOM 755 C ALA A 93 15.632 10.552 25.823 1.00 85.24 C
|
| 756 |
+
ATOM 756 CA ALA A 93 14.312 10.373 26.567 1.00 86.33 C
|
| 757 |
+
ATOM 757 CB ALA A 93 14.490 10.700 28.048 1.00 84.14 C
|
| 758 |
+
ATOM 758 N ALA A 93 13.797 9.015 26.404 1.00 86.65 N
|
| 759 |
+
ATOM 759 O ALA A 93 15.829 11.551 25.127 1.00 82.19 O
|
| 760 |
+
ATOM 760 C ASP A 94 18.460 10.796 24.789 1.00 86.25 C
|
| 761 |
+
ATOM 761 CA ASP A 94 17.741 9.463 24.986 1.00 86.84 C
|
| 762 |
+
ATOM 762 CB ASP A 94 17.483 8.800 23.632 1.00 83.52 C
|
| 763 |
+
ATOM 763 CG ASP A 94 17.338 7.292 23.728 1.00 74.19 C
|
| 764 |
+
ATOM 764 N ASP A 94 16.489 9.645 25.714 1.00 87.53 N
|
| 765 |
+
ATOM 765 O ASP A 94 18.783 11.172 23.661 1.00 81.11 O
|
| 766 |
+
ATOM 766 OD1 ASP A 94 17.500 6.733 24.834 1.00 64.31 O
|
| 767 |
+
ATOM 767 OD2 ASP A 94 17.061 6.655 22.688 1.00 69.82 O
|
| 768 |
+
ATOM 768 C GLY A 95 18.669 14.001 25.913 1.00 85.73 C
|
| 769 |
+
ATOM 769 CA GLY A 95 19.550 12.783 25.714 1.00 85.05 C
|
| 770 |
+
ATOM 770 N GLY A 95 18.817 11.529 25.779 1.00 85.12 N
|
| 771 |
+
ATOM 771 O GLY A 95 19.169 15.119 26.059 1.00 84.45 O
|
| 772 |
+
ATOM 772 C LEU A 96 16.277 15.069 27.650 1.00 90.09 C
|
| 773 |
+
ATOM 773 CA LEU A 96 16.455 14.914 26.144 1.00 90.71 C
|
| 774 |
+
ATOM 774 CB LEU A 96 15.100 14.652 25.481 1.00 90.05 C
|
| 775 |
+
ATOM 775 CD1 LEU A 96 13.688 14.534 23.413 1.00 86.10 C
|
| 776 |
+
ATOM 776 CD2 LEU A 96 15.976 15.559 23.311 1.00 86.49 C
|
| 777 |
+
ATOM 777 CG LEU A 96 15.110 14.486 23.961 1.00 88.89 C
|
| 778 |
+
ATOM 778 N LEU A 96 17.390 13.836 25.840 1.00 90.06 N
|
| 779 |
+
ATOM 779 O LEU A 96 16.595 14.156 28.415 1.00 88.75 O
|
| 780 |
+
ATOM 780 C CYS A 97 14.437 15.518 29.988 1.00 90.00 C
|
| 781 |
+
ATOM 781 CA CYS A 97 15.513 16.450 29.445 1.00 90.53 C
|
| 782 |
+
ATOM 782 CB CYS A 97 15.086 17.905 29.636 1.00 89.53 C
|
| 783 |
+
ATOM 783 N CYS A 97 15.779 16.176 28.037 1.00 90.19 N
|
| 784 |
+
ATOM 784 O CYS A 97 14.405 15.231 31.186 1.00 88.34 O
|
| 785 |
+
ATOM 785 SG CYS A 97 13.588 18.350 28.728 1.00 90.98 S
|
| 786 |
+
ATOM 786 C HIS A 98 11.885 13.603 28.203 1.00 91.33 C
|
| 787 |
+
ATOM 787 CA HIS A 98 12.460 14.231 29.468 1.00 91.16 C
|
| 788 |
+
ATOM 788 CB HIS A 98 11.362 14.978 30.227 1.00 89.91 C
|
| 789 |
+
ATOM 789 CD2 HIS A 98 10.316 13.789 32.282 1.00 78.85 C
|
| 790 |
+
ATOM 790 CE1 HIS A 98 8.770 12.647 31.227 1.00 80.87 C
|
| 791 |
+
ATOM 791 CG HIS A 98 10.421 14.078 30.963 1.00 84.69 C
|
| 792 |
+
ATOM 792 N HIS A 98 13.566 15.129 29.156 1.00 90.26 N
|
| 793 |
+
ATOM 793 ND1 HIS A 98 9.440 13.348 30.328 1.00 78.53 N
|
| 794 |
+
ATOM 794 NE2 HIS A 98 9.282 12.897 32.420 1.00 81.10 N
|
| 795 |
+
ATOM 795 O HIS A 98 12.033 14.155 27.109 1.00 90.62 O
|
| 796 |
+
ATOM 796 C ARG A 99 9.376 12.876 26.898 1.00 92.96 C
|
| 797 |
+
ATOM 797 CA ARG A 99 10.547 11.967 27.259 1.00 92.67 C
|
| 798 |
+
ATOM 798 CB ARG A 99 10.040 10.558 27.570 1.00 90.49 C
|
| 799 |
+
ATOM 799 CD ARG A 99 8.630 9.067 29.031 1.00 76.07 C
|
| 800 |
+
ATOM 800 CG ARG A 99 9.069 10.495 28.739 1.00 79.77 C
|
| 801 |
+
ATOM 801 CZ ARG A 99 6.491 8.973 30.269 1.00 67.79 C
|
| 802 |
+
ATOM 802 N ARG A 99 11.296 12.503 28.391 1.00 92.21 N
|
| 803 |
+
ATOM 803 NE ARG A 99 7.821 8.990 30.244 1.00 72.38 N
|
| 804 |
+
ATOM 804 NH1 ARG A 99 5.792 9.029 29.142 1.00 57.04 N
|
| 805 |
+
ATOM 805 NH2 ARG A 99 5.856 8.902 31.429 1.00 51.95 N
|
| 806 |
+
ATOM 806 O ARG A 99 8.861 13.601 27.751 1.00 92.39 O
|
| 807 |
+
ATOM 807 C LEU A 100 6.465 12.991 25.603 1.00 92.79 C
|
| 808 |
+
ATOM 808 CA LEU A 100 7.777 13.605 25.124 1.00 94.22 C
|
| 809 |
+
ATOM 809 CB LEU A 100 7.777 13.708 23.597 1.00 93.29 C
|
| 810 |
+
ATOM 810 CD1 LEU A 100 8.969 14.098 21.426 1.00 85.64 C
|
| 811 |
+
ATOM 811 CD2 LEU A 100 9.553 15.475 23.441 1.00 86.15 C
|
| 812 |
+
ATOM 812 CG LEU A 100 9.103 14.106 22.945 1.00 90.77 C
|
| 813 |
+
ATOM 813 N LEU A 100 8.917 12.821 25.584 1.00 93.59 N
|
| 814 |
+
ATOM 814 O LEU A 100 6.105 11.886 25.192 1.00 90.57 O
|
| 815 |
+
ATOM 815 C THR A 101 3.202 13.646 26.554 1.00 92.15 C
|
| 816 |
+
ATOM 816 CA THR A 101 4.512 13.059 27.072 1.00 93.14 C
|
| 817 |
+
ATOM 817 CB THR A 101 4.586 13.233 28.601 1.00 91.39 C
|
| 818 |
+
ATOM 818 CG2 THR A 101 5.783 12.487 29.182 1.00 74.32 C
|
| 819 |
+
ATOM 819 N THR A 101 5.654 13.682 26.413 1.00 93.64 N
|
| 820 |
+
ATOM 820 O THR A 101 2.218 12.923 26.383 1.00 89.62 O
|
| 821 |
+
ATOM 821 OG1 THR A 101 4.708 14.627 28.912 1.00 75.22 O
|
| 822 |
+
ATOM 822 C THR A 102 2.226 16.674 24.918 1.00 93.86 C
|
| 823 |
+
ATOM 823 CA THR A 102 1.951 15.630 25.997 1.00 93.48 C
|
| 824 |
+
ATOM 824 CB THR A 102 1.303 16.308 27.217 1.00 91.58 C
|
| 825 |
+
ATOM 825 CG2 THR A 102 -0.051 16.912 26.857 1.00 70.65 C
|
| 826 |
+
ATOM 826 N THR A 102 3.180 14.935 26.368 1.00 93.35 N
|
| 827 |
+
ATOM 827 O THR A 102 3.183 17.444 25.022 1.00 93.30 O
|
| 828 |
+
ATOM 828 OG1 THR A 102 1.119 15.337 28.255 1.00 71.80 O
|
| 829 |
+
ATOM 829 C VAL A 103 1.002 19.065 23.539 1.00 94.39 C
|
| 830 |
+
ATOM 830 CA VAL A 103 1.455 17.735 22.939 1.00 94.74 C
|
| 831 |
+
ATOM 831 CB VAL A 103 0.601 17.391 21.698 1.00 93.85 C
|
| 832 |
+
ATOM 832 CG1 VAL A 103 0.592 18.557 20.710 1.00 89.44 C
|
| 833 |
+
ATOM 833 CG2 VAL A 103 1.123 16.122 21.027 1.00 88.75 C
|
| 834 |
+
ATOM 834 N VAL A 103 1.379 16.686 23.950 1.00 94.51 N
|
| 835 |
+
ATOM 835 O VAL A 103 0.017 19.115 24.279 1.00 93.57 O
|
| 836 |
+
ATOM 836 C CYS A 104 0.037 21.765 23.307 1.00 91.70 C
|
| 837 |
+
ATOM 837 CA CYS A 104 1.429 21.379 23.794 1.00 93.86 C
|
| 838 |
+
ATOM 838 CB CYS A 104 2.449 22.414 23.320 1.00 92.48 C
|
| 839 |
+
ATOM 839 N CYS A 104 1.796 20.047 23.324 1.00 93.81 N
|
| 840 |
+
ATOM 840 O CYS A 104 -0.283 21.597 22.129 1.00 88.08 O
|
| 841 |
+
ATOM 841 SG CYS A 104 2.204 24.055 24.033 1.00 86.20 S
|
| 842 |
+
ATOM 842 C PRO A 105 -2.281 23.845 22.844 1.00 85.61 C
|
| 843 |
+
ATOM 843 CA PRO A 105 -2.262 22.602 23.731 1.00 86.96 C
|
| 844 |
+
ATOM 844 CB PRO A 105 -2.994 22.862 25.049 1.00 84.57 C
|
| 845 |
+
ATOM 845 CD PRO A 105 -0.636 22.495 25.511 1.00 80.83 C
|
| 846 |
+
ATOM 846 CG PRO A 105 -1.909 23.075 26.055 1.00 81.40 C
|
| 847 |
+
ATOM 847 N PRO A 105 -0.910 22.237 24.162 1.00 88.24 N
|
| 848 |
+
ATOM 848 O PRO A 105 -1.400 24.701 22.954 1.00 81.41 O
|
| 849 |
+
TER 849 PRO A 105
|
| 850 |
+
END
|
1o4p/1o4p_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1s5z/1s5z_ligand.mol2
ADDED
|
@@ -0,0 +1,98 @@
|
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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 |
+
1s5z_ligand
|
| 7 |
+
40 42 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 PB 3.7600 -20.3990 4.8340 P.3 1 SON 0.0791
|
| 14 |
+
2 O1B 4.9760 -21.2280 5.0220 O.co2 1 SON -0.5605
|
| 15 |
+
3 O2B 3.1160 -20.1060 6.1380 O.co2 1 SON -0.5605
|
| 16 |
+
4 O3B 4.2670 -18.9960 4.2730 O.co2 1 SON -0.5605
|
| 17 |
+
5 CB 2.6530 -21.1830 3.7600 C.3 1 SON 0.1197
|
| 18 |
+
6 CA 1.5280 -22.0620 4.2610 C.2 1 SON 0.2505
|
| 19 |
+
7 OA 1.6760 -23.2840 4.2640 O.2 1 SON -0.3688
|
| 20 |
+
8 O5' 0.5790 -21.3950 5.1000 O.3 1 SON -0.2731
|
| 21 |
+
9 C5' 0.0090 -20.2850 4.4040 C.3 1 SON 0.1056
|
| 22 |
+
10 C4' -0.5100 -19.2630 5.3890 C.3 1 SON 0.1182
|
| 23 |
+
11 O4' -1.6570 -19.7930 6.1020 O.3 1 SON -0.3364
|
| 24 |
+
12 C1' -1.6940 -19.2550 7.4150 C.3 1 SON 0.2010
|
| 25 |
+
13 N9 -1.7240 -20.3640 8.3690 N.pl3 1 SON -0.1919
|
| 26 |
+
14 C4 -2.5590 -20.4800 9.4530 C.ar 1 SON 0.1613
|
| 27 |
+
15 N3 -3.5100 -19.6160 9.8450 N.ar 1 SON -0.2714
|
| 28 |
+
16 C2 -4.1230 -20.0620 10.9420 C.ar 1 SON 0.0533
|
| 29 |
+
17 N1 -3.9070 -21.1900 11.6370 N.ar 1 SON -0.2698
|
| 30 |
+
18 C6 -2.9420 -22.0350 11.2120 C.ar 1 SON 0.1298
|
| 31 |
+
19 N6 -2.7230 -23.1570 11.9020 N.pl3 1 SON -0.3152
|
| 32 |
+
20 C5 -2.2210 -21.6770 10.0620 C.ar 1 SON 0.1045
|
| 33 |
+
21 N7 -1.1930 -22.3040 9.3740 N.2 1 SON -0.2958
|
| 34 |
+
22 C8 -0.9360 -21.4880 8.3810 C.2 1 SON 0.1123
|
| 35 |
+
23 C2' -0.4660 -18.3560 7.5820 C.3 1 SON 0.1385
|
| 36 |
+
24 O2' -0.8360 -17.0050 7.3980 O.3 1 SON -0.3836
|
| 37 |
+
25 C3' 0.4630 -18.8960 6.4970 C.3 1 SON 0.1149
|
| 38 |
+
26 O3' 1.4010 -17.9240 6.0450 O.3 1 SON -0.3864
|
| 39 |
+
27 H1 3.2634 -21.8140 3.0973 H 1 SON 0.0709
|
| 40 |
+
28 H2 2.1789 -20.3839 3.1712 H 1 SON 0.0709
|
| 41 |
+
29 H3 -0.8215 -20.6380 3.7750 H 1 SON 0.0640
|
| 42 |
+
30 H4 0.7779 -19.8203 3.7693 H 1 SON 0.0640
|
| 43 |
+
31 H5 -0.7892 -18.3573 4.8307 H 1 SON 0.0651
|
| 44 |
+
32 H6 -2.6024 -18.6487 7.5463 H 1 SON 0.0996
|
| 45 |
+
33 H7 -4.9082 -19.4220 11.3278 H 1 SON 0.0996
|
| 46 |
+
34 H8 -1.9924 -23.8154 11.5961 H 1 SON 0.1820
|
| 47 |
+
35 H9 -3.2847 -23.3641 12.7402 H 1 SON 0.1820
|
| 48 |
+
36 H10 -0.1680 -21.6837 7.6342 H 1 SON 0.1349
|
| 49 |
+
37 H11 -0.0111 -18.4732 8.5767 H 1 SON 0.0676
|
| 50 |
+
38 H12 -0.0712 -16.4513 7.5025 H 1 SON 0.2101
|
| 51 |
+
39 H13 1.0076 -19.7818 6.8559 H 1 SON 0.0648
|
| 52 |
+
40 H14 1.9534 -18.3069 5.3736 H 1 SON 0.2100
|
| 53 |
+
@<TRIPOS>BOND
|
| 54 |
+
1 1 2 ar
|
| 55 |
+
2 1 3 ar
|
| 56 |
+
3 1 4 ar
|
| 57 |
+
4 1 5 1
|
| 58 |
+
5 5 6 1
|
| 59 |
+
6 6 7 2
|
| 60 |
+
7 6 8 1
|
| 61 |
+
8 8 9 1
|
| 62 |
+
9 9 10 1
|
| 63 |
+
10 10 11 1
|
| 64 |
+
11 10 25 1
|
| 65 |
+
12 11 12 1
|
| 66 |
+
13 12 13 1
|
| 67 |
+
14 12 23 1
|
| 68 |
+
15 13 14 1
|
| 69 |
+
16 13 22 1
|
| 70 |
+
17 14 15 ar
|
| 71 |
+
18 14 20 ar
|
| 72 |
+
19 15 16 ar
|
| 73 |
+
20 16 17 ar
|
| 74 |
+
21 17 18 ar
|
| 75 |
+
22 18 19 1
|
| 76 |
+
23 18 20 ar
|
| 77 |
+
24 20 21 1
|
| 78 |
+
25 21 22 2
|
| 79 |
+
26 23 24 1
|
| 80 |
+
27 23 25 1
|
| 81 |
+
28 25 26 1
|
| 82 |
+
29 5 27 1
|
| 83 |
+
30 5 28 1
|
| 84 |
+
31 9 29 1
|
| 85 |
+
32 9 30 1
|
| 86 |
+
33 10 31 1
|
| 87 |
+
34 12 32 1
|
| 88 |
+
35 16 33 1
|
| 89 |
+
36 19 34 1
|
| 90 |
+
37 19 35 1
|
| 91 |
+
38 22 36 1
|
| 92 |
+
39 23 37 1
|
| 93 |
+
40 24 38 1
|
| 94 |
+
41 25 39 1
|
| 95 |
+
42 26 40 1
|
| 96 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 97 |
+
1 SON 1
|
| 98 |
+
|
1s5z/1s5z_ligand.sdf
ADDED
|
@@ -0,0 +1,92 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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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 |
+
1s5z_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
42 44 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
3.7600 -20.3990 4.8340 P 0 0 0 0 0
|
| 6 |
+
4.9760 -21.2280 5.0220 O 0 0 0 0 0
|
| 7 |
+
3.1160 -20.1060 6.1380 O 0 0 0 0 0
|
| 8 |
+
4.2670 -18.9960 4.2730 O 0 0 0 0 0
|
| 9 |
+
2.6530 -21.1830 3.7600 C 0 0 0 0 0
|
| 10 |
+
1.5280 -22.0620 4.2610 C 0 0 0 0 0
|
| 11 |
+
1.6760 -23.2840 4.2640 O 0 0 0 0 0
|
| 12 |
+
0.5790 -21.3950 5.1000 O 0 0 0 0 0
|
| 13 |
+
0.0090 -20.2850 4.4040 C 0 0 0 0 0
|
| 14 |
+
-0.5100 -19.2630 5.3890 C 0 0 0 0 0
|
| 15 |
+
-1.6570 -19.7930 6.1020 O 0 0 0 0 0
|
| 16 |
+
-1.6940 -19.2550 7.4150 C 0 0 0 0 0
|
| 17 |
+
-1.7240 -20.3640 8.3690 N 0 0 0 0 0
|
| 18 |
+
-2.5590 -20.4800 9.4530 C 0 0 0 0 0
|
| 19 |
+
-3.5100 -19.6160 9.8450 N 0 0 0 0 0
|
| 20 |
+
-4.1230 -20.0620 10.9420 C 0 0 0 0 0
|
| 21 |
+
-3.9070 -21.1900 11.6370 N 0 0 0 0 0
|
| 22 |
+
-2.9420 -22.0350 11.2120 C 0 0 0 0 0
|
| 23 |
+
-2.7230 -23.1570 11.9020 N 0 0 0 0 0
|
| 24 |
+
-2.2210 -21.6770 10.0620 C 0 0 0 0 0
|
| 25 |
+
-1.1930 -22.3040 9.3740 N 0 0 0 0 0
|
| 26 |
+
-0.9360 -21.4880 8.3810 C 0 0 0 0 0
|
| 27 |
+
-0.4660 -18.3560 7.5820 C 0 0 0 0 0
|
| 28 |
+
-0.8360 -17.0050 7.3980 O 0 0 0 0 0
|
| 29 |
+
0.4630 -18.8960 6.4970 C 0 0 0 0 0
|
| 30 |
+
1.4010 -17.9240 6.0450 O 0 0 0 0 0
|
| 31 |
+
5.3762 -21.4055 4.1676 H 0 0 0 0 0
|
| 32 |
+
4.6952 -19.1280 3.4240 H 0 0 0 0 0
|
| 33 |
+
3.2857 -21.8732 3.2020 H 0 0 0 0 0
|
| 34 |
+
2.1333 -20.3535 3.2805 H 0 0 0 0 0
|
| 35 |
+
-0.8171 -20.6370 3.7862 H 0 0 0 0 0
|
| 36 |
+
0.7746 -19.8233 3.7805 H 0 0 0 0 0
|
| 37 |
+
-0.7204 -18.3914 4.7692 H 0 0 0 0 0
|
| 38 |
+
-2.5826 -18.6501 7.5954 H 0 0 0 0 0
|
| 39 |
+
-4.9126 -19.4185 11.3300 H 0 0 0 0 0
|
| 40 |
+
-3.2792 -23.3620 12.7321 H 0 0 0 0 0
|
| 41 |
+
-1.9995 -23.8090 11.5990 H 0 0 0 0 0
|
| 42 |
+
-0.1673 -21.6839 7.6335 H 0 0 0 0 0
|
| 43 |
+
0.0054 -18.3720 8.5647 H 0 0 0 0 0
|
| 44 |
+
-0.0631 -16.4455 7.5036 H 0 0 0 0 0
|
| 45 |
+
1.0785 -19.7246 6.8474 H 0 0 0 0 0
|
| 46 |
+
2.0047 -17.7072 6.7592 H 0 0 0 0 0
|
| 47 |
+
1 2 1 0 0 0
|
| 48 |
+
1 3 2 0 0 0
|
| 49 |
+
1 4 1 0 0 0
|
| 50 |
+
1 5 1 0 0 0
|
| 51 |
+
5 6 1 0 0 0
|
| 52 |
+
6 7 2 0 0 0
|
| 53 |
+
6 8 1 0 0 0
|
| 54 |
+
8 9 1 0 0 0
|
| 55 |
+
9 10 1 0 0 0
|
| 56 |
+
10 11 1 0 0 0
|
| 57 |
+
10 25 1 0 0 0
|
| 58 |
+
11 12 1 0 0 0
|
| 59 |
+
12 13 1 0 0 0
|
| 60 |
+
12 23 1 0 0 0
|
| 61 |
+
13 14 4 0 0 0
|
| 62 |
+
13 22 4 0 0 0
|
| 63 |
+
14 15 4 0 0 0
|
| 64 |
+
14 20 4 0 0 0
|
| 65 |
+
15 16 4 0 0 0
|
| 66 |
+
16 17 4 0 0 0
|
| 67 |
+
17 18 4 0 0 0
|
| 68 |
+
18 19 1 0 0 0
|
| 69 |
+
18 20 4 0 0 0
|
| 70 |
+
20 21 4 0 0 0
|
| 71 |
+
21 22 4 0 0 0
|
| 72 |
+
23 24 1 0 0 0
|
| 73 |
+
23 25 1 0 0 0
|
| 74 |
+
25 26 1 0 0 0
|
| 75 |
+
2 27 1 0 0 0
|
| 76 |
+
4 28 1 0 0 0
|
| 77 |
+
5 29 1 0 0 0
|
| 78 |
+
5 30 1 0 0 0
|
| 79 |
+
9 31 1 0 0 0
|
| 80 |
+
9 32 1 0 0 0
|
| 81 |
+
10 33 1 0 0 0
|
| 82 |
+
12 34 1 0 0 0
|
| 83 |
+
16 35 1 0 0 0
|
| 84 |
+
19 36 1 0 0 0
|
| 85 |
+
19 37 1 0 0 0
|
| 86 |
+
22 38 1 0 0 0
|
| 87 |
+
23 39 1 0 0 0
|
| 88 |
+
24 40 1 0 0 0
|
| 89 |
+
25 41 1 0 0 0
|
| 90 |
+
26 42 1 0 0 0
|
| 91 |
+
M END
|
| 92 |
+
$$$$
|
1s5z/1s5z_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1s5z/1s5z_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
2lsr/2lsr_ligand.mol2
ADDED
|
@@ -0,0 +1,586 @@
|
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|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:13:12 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
2lsr_ligand
|
| 7 |
+
285 285 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 N -10.3760 9.6950 11.0860 N.4 1 GLY 0.2357
|
| 14 |
+
2 CA -10.3210 8.3940 11.7280 C.3 1 GLY 0.0545
|
| 15 |
+
3 C -9.2200 7.5100 11.1710 C.2 1 GLY 0.2237
|
| 16 |
+
4 O -9.2170 6.3000 11.3930 O.2 1 GLY -0.3910
|
| 17 |
+
5 N -8.2830 8.1150 10.4450 N.am 1 SER -0.2591
|
| 18 |
+
6 CA -7.1730 7.3710 9.8570 C.3 1 SER 0.1540
|
| 19 |
+
7 C -7.6790 6.2410 8.9680 C.2 1 SER 0.2062
|
| 20 |
+
8 O -7.7720 5.0920 9.4020 O.2 1 SER -0.3943
|
| 21 |
+
9 CB -6.2730 6.8070 10.9570 C.3 1 SER 0.0843
|
| 22 |
+
10 OG -4.9070 6.8680 10.5810 O.3 1 SER -0.3903
|
| 23 |
+
11 N -8.0020 6.5720 7.7230 N.am 1 LEU -0.2636
|
| 24 |
+
12 CA -8.4960 5.5820 6.7720 C.3 1 LEU 0.1312
|
| 25 |
+
13 C -7.3720 4.6540 6.3220 C.2 1 LEU 0.2039
|
| 26 |
+
14 O -7.5610 3.4430 6.1940 O.2 1 LEU -0.3944
|
| 27 |
+
15 CB -9.1190 6.2770 5.5600 C.3 1 LEU -0.0101
|
| 28 |
+
16 CG -10.6110 6.5840 5.6890 C.3 1 LEU -0.0425
|
| 29 |
+
17 CD1 -11.0400 7.6000 4.6430 C.3 1 LEU -0.0625
|
| 30 |
+
18 CD2 -11.4300 5.3070 5.5610 C.3 1 LEU -0.0625
|
| 31 |
+
19 N -6.1960 5.2280 6.0880 N.am 1 LEU -0.2637
|
| 32 |
+
20 CA -5.0400 4.4490 5.6580 C.3 1 LEU 0.1312
|
| 33 |
+
21 C -4.7590 3.3200 6.6410 C.2 1 LEU 0.2039
|
| 34 |
+
22 O -4.6550 2.1560 6.2520 O.2 1 LEU -0.3944
|
| 35 |
+
23 CB -3.8100 5.3500 5.5310 C.3 1 LEU -0.0101
|
| 36 |
+
24 CG -2.5510 4.6560 5.0060 C.3 1 LEU -0.0425
|
| 37 |
+
25 CD1 -2.5490 4.6380 3.4850 C.3 1 LEU -0.0625
|
| 38 |
+
26 CD2 -1.3010 5.3460 5.5350 C.3 1 LEU -0.0625
|
| 39 |
+
27 N -4.6430 3.6730 7.9180 N.am 1 LYS -0.2637
|
| 40 |
+
28 CA -4.3780 2.6940 8.9670 C.3 1 LYS 0.1310
|
| 41 |
+
29 C -5.4410 1.5990 8.9780 C.2 1 LYS 0.2039
|
| 42 |
+
30 O -5.1510 0.4440 9.2880 O.2 1 LYS -0.3944
|
| 43 |
+
31 CB -4.3290 3.3830 10.3330 C.3 1 LYS -0.0122
|
| 44 |
+
32 CG -3.6890 2.5350 11.4190 C.3 1 LYS -0.0440
|
| 45 |
+
33 CD -4.7340 1.9400 12.3510 C.3 1 LYS -0.0124
|
| 46 |
+
34 CE -5.2790 2.9820 13.3130 C.3 1 LYS -0.0354
|
| 47 |
+
35 NZ -4.4910 3.0390 14.5760 N.4 1 LYS 0.2185
|
| 48 |
+
36 N -6.6710 1.9690 8.6390 N.am 1 GLU -0.2636
|
| 49 |
+
37 CA -7.7750 1.0150 8.6130 C.3 1 GLU 0.1325
|
| 50 |
+
38 C -7.5470 -0.0570 7.5550 C.2 1 GLU 0.2040
|
| 51 |
+
39 O -7.8070 -1.2370 7.7860 O.2 1 GLU -0.3944
|
| 52 |
+
40 CB -9.1000 1.7330 8.3500 C.3 1 GLU -0.0008
|
| 53 |
+
41 CG -9.6440 2.4720 9.5620 C.3 1 GLU 0.0044
|
| 54 |
+
42 CD -9.8730 1.5560 10.7490 C.2 1 GLU 0.0350
|
| 55 |
+
43 OE1 -9.9890 0.3300 10.5390 O.co2 1 GLU -0.5690
|
| 56 |
+
44 OE2 -9.9360 2.0640 11.8880 O.co2 1 GLU -0.5690
|
| 57 |
+
45 N -7.0660 0.3610 6.3900 N.am 1 VAL -0.2635
|
| 58 |
+
46 CA -6.8140 -0.5700 5.2960 C.3 1 VAL 0.1332
|
| 59 |
+
47 C -5.6480 -1.5010 5.6190 C.2 1 VAL 0.2041
|
| 60 |
+
48 O -5.6700 -2.6810 5.2640 O.2 1 VAL -0.3944
|
| 61 |
+
49 CB -6.5350 0.1640 3.9690 C.3 1 VAL -0.0063
|
| 62 |
+
50 CG1 -6.4550 -0.8270 2.8180 C.3 1 VAL -0.0584
|
| 63 |
+
51 CG2 -7.6080 1.2080 3.7050 C.3 1 VAL -0.0584
|
| 64 |
+
52 N -4.6350 -0.9740 6.3030 N.am 1 LEU -0.2637
|
| 65 |
+
53 CA -3.4750 -1.7820 6.6750 C.3 1 LEU 0.1312
|
| 66 |
+
54 C -3.8920 -2.9010 7.6220 C.2 1 LEU 0.2039
|
| 67 |
+
55 O -3.4960 -4.0540 7.4540 O.2 1 LEU -0.3944
|
| 68 |
+
56 CB -2.3860 -0.9290 7.3400 C.3 1 LEU -0.0101
|
| 69 |
+
57 CG -2.3190 0.5320 6.8920 C.3 1 LEU -0.0425
|
| 70 |
+
58 CD1 -1.0830 1.2090 7.4670 C.3 1 LEU -0.0625
|
| 71 |
+
59 CD2 -2.3240 0.6300 5.3730 C.3 1 LEU -0.0625
|
| 72 |
+
60 N -4.7000 -2.5480 8.6160 N.am 1 GLU -0.2636
|
| 73 |
+
61 CA -5.1810 -3.5180 9.5920 C.3 1 GLU 0.1325
|
| 74 |
+
62 C -6.0900 -4.5440 8.9260 C.2 1 GLU 0.2041
|
| 75 |
+
63 O -6.0850 -5.7200 9.2870 O.2 1 GLU -0.3944
|
| 76 |
+
64 CB -5.9290 -2.8100 10.7230 C.3 1 GLU -0.0008
|
| 77 |
+
65 CG -6.0900 -3.6640 11.9710 C.3 1 GLU 0.0044
|
| 78 |
+
66 CD -4.9330 -3.5070 12.9380 C.2 1 GLU 0.0350
|
| 79 |
+
67 OE1 -3.8610 -4.0960 12.6820 O.co2 1 GLU -0.5690
|
| 80 |
+
68 OE2 -5.0990 -2.7970 13.9520 O.co2 1 GLU -0.5690
|
| 81 |
+
69 N -6.8670 -4.0890 7.9500 N.am 1 ASP -0.2622
|
| 82 |
+
70 CA -7.7800 -4.9670 7.2280 C.3 1 ASP 0.1423
|
| 83 |
+
71 C -7.0090 -6.0770 6.5260 C.2 1 ASP 0.2057
|
| 84 |
+
72 O -7.4270 -7.2350 6.5210 O.2 1 ASP -0.3943
|
| 85 |
+
73 CB -8.5930 -4.1680 6.2070 C.3 1 ASP 0.0406
|
| 86 |
+
74 CG -9.8720 -3.6070 6.7970 C.2 1 ASP 0.0393
|
| 87 |
+
75 OD1 -10.4340 -4.2460 7.7110 O.co2 1 ASP -0.5688
|
| 88 |
+
76 OD2 -10.3120 -2.5300 6.3440 O.co2 1 ASP -0.5688
|
| 89 |
+
77 N -5.8770 -5.7140 5.9360 N.am 1 TYR -0.2620
|
| 90 |
+
78 CA -5.0360 -6.6740 5.2330 C.3 1 TYR 0.1390
|
| 91 |
+
79 C -4.4070 -7.6580 6.2120 C.2 1 TYR 0.2057
|
| 92 |
+
80 O -4.5270 -8.8760 6.0570 O.2 1 TYR -0.3942
|
| 93 |
+
81 CB -3.9420 -5.9450 4.4480 C.3 1 TYR 0.0163
|
| 94 |
+
82 CG -4.1480 -5.9720 2.9510 C.ar 1 TYR -0.0493
|
| 95 |
+
83 CD1 -4.1180 -7.1690 2.2480 C.ar 1 TYR -0.0685
|
| 96 |
+
84 CD2 -4.3740 -4.7990 2.2400 C.ar 1 TYR -0.0685
|
| 97 |
+
85 CE1 -4.3050 -7.1980 0.8790 C.ar 1 TYR -0.0398
|
| 98 |
+
86 CE2 -4.5630 -4.8190 0.8720 C.ar 1 TYR -0.0398
|
| 99 |
+
87 CZ -4.5270 -6.0200 0.1950 C.ar 1 TYR 0.0805
|
| 100 |
+
88 OH -4.7140 -6.0440 -1.1680 O.3 1 TYR -0.3376
|
| 101 |
+
89 N -3.7410 -7.1180 7.2260 N.am 1 LEU -0.2636
|
| 102 |
+
90 CA -3.0890 -7.9370 8.2410 C.3 1 LEU 0.1312
|
| 103 |
+
91 C -4.0550 -8.9710 8.8080 C.2 1 LEU 0.2039
|
| 104 |
+
92 O -3.6710 -10.1050 9.0900 O.2 1 LEU -0.3944
|
| 105 |
+
93 CB -2.5450 -7.0570 9.3680 C.3 1 LEU -0.0101
|
| 106 |
+
94 CG -1.2190 -6.3590 9.0600 C.3 1 LEU -0.0425
|
| 107 |
+
95 CD1 -1.0420 -5.1360 9.9470 C.3 1 LEU -0.0625
|
| 108 |
+
96 CD2 -0.0570 -7.3240 9.2400 C.3 1 LEU -0.0625
|
| 109 |
+
97 N -5.3130 -8.5730 8.9600 N.am 1 ARG -0.2637
|
| 110 |
+
98 CA -6.3330 -9.4720 9.4800 C.3 1 ARG 0.1311
|
| 111 |
+
99 C -6.7720 -10.4530 8.4050 C.2 1 ARG 0.2039
|
| 112 |
+
100 O -7.0270 -11.6240 8.6840 O.2 1 ARG -0.3944
|
| 113 |
+
101 CB -7.5360 -8.6810 9.9990 C.3 1 ARG -0.0092
|
| 114 |
+
102 CG -7.4210 -8.2850 11.4610 C.3 1 ARG -0.0156
|
| 115 |
+
103 CD -7.4630 -9.5010 12.3720 C.3 1 ARG 0.0627
|
| 116 |
+
104 NE -7.5570 -9.1270 13.7830 N.pl3 1 ARG -0.2723
|
| 117 |
+
105 CZ -8.6870 -8.7420 14.3740 C.cat 1 ARG 0.2882
|
| 118 |
+
106 NH1 -9.8180 -8.6850 13.6830 N.pl3 1 ARG -0.2849
|
| 119 |
+
107 NH2 -8.6840 -8.4180 15.6590 N.pl3 1 ARG -0.2849
|
| 120 |
+
108 N -6.8340 -9.9710 7.1710 N.am 1 LEU -0.2637
|
| 121 |
+
109 CA -7.2180 -10.8120 6.0500 C.3 1 LEU 0.1312
|
| 122 |
+
110 C -6.1340 -11.8520 5.7730 C.2 1 LEU 0.2039
|
| 123 |
+
111 O -6.3520 -12.8040 5.0210 O.2 1 LEU -0.3944
|
| 124 |
+
112 CB -7.4650 -9.9600 4.8010 C.3 1 LEU -0.0101
|
| 125 |
+
113 CG -8.9240 -9.8910 4.3450 C.3 1 LEU -0.0425
|
| 126 |
+
114 CD1 -9.6100 -8.6680 4.9320 C.3 1 LEU -0.0625
|
| 127 |
+
115 CD2 -9.0090 -9.8770 2.8250 C.3 1 LEU -0.0625
|
| 128 |
+
116 N -4.9640 -11.6670 6.3860 N.am 1 LYS -0.2637
|
| 129 |
+
117 CA -3.8520 -12.5950 6.2050 C.3 1 LYS 0.1309
|
| 130 |
+
118 C -4.0450 -13.8440 7.0580 C.2 1 LYS 0.2033
|
| 131 |
+
119 O -4.4200 -14.9030 6.5540 O.2 1 LYS -0.3944
|
| 132 |
+
120 CB -2.5260 -11.9190 6.5620 C.3 1 LYS -0.0122
|
| 133 |
+
121 CG -2.0710 -10.8770 5.5490 C.3 1 LYS -0.0440
|
| 134 |
+
122 CD -2.1550 -11.4000 4.1240 C.3 1 LYS -0.0124
|
| 135 |
+
123 CE -1.0730 -10.7940 3.2420 C.3 1 LYS -0.0354
|
| 136 |
+
124 NZ -0.9880 -11.4740 1.9210 N.4 1 LYS 0.2185
|
| 137 |
+
125 N -3.7850 -13.7100 8.3520 N.am 1 LYS -0.2695
|
| 138 |
+
126 CA -3.9280 -14.8240 9.2830 C.3 1 LYS 0.0944
|
| 139 |
+
127 C -3.0320 -15.9920 8.8780 C.2 1 LYS 0.0601
|
| 140 |
+
128 O -2.3400 -15.8730 7.8440 O.co2 1 LYS -0.5666
|
| 141 |
+
129 CB -5.3880 -15.2780 9.3480 C.3 1 LYS -0.0177
|
| 142 |
+
130 CG -6.0660 -14.9580 10.6700 C.3 1 LYS -0.0446
|
| 143 |
+
131 CD -7.4010 -15.6720 10.7990 C.3 1 LYS -0.0125
|
| 144 |
+
132 CE -8.4060 -14.8390 11.5790 C.3 1 LYS -0.0354
|
| 145 |
+
133 NZ -8.8260 -13.6270 10.8240 N.4 1 LYS 0.2185
|
| 146 |
+
134 OXT -3.0310 -17.0130 9.5960 O.co2 1 LYS -0.5666
|
| 147 |
+
135 H -11.1304 10.2443 11.4977 H 1 GLY 0.2012
|
| 148 |
+
136 H -9.4882 10.1781 11.2229 H 1 GLY 0.2012
|
| 149 |
+
137 H -10.5479 9.5733 10.0880 H 1 GLY 0.2012
|
| 150 |
+
138 H -11.2730 7.8936 11.5508 H 1 GLY 0.1061
|
| 151 |
+
139 H -10.1184 8.5525 12.7872 H 1 GLY 0.1061
|
| 152 |
+
140 H -8.3417 9.1223 10.2958 H 1 SER 0.1885
|
| 153 |
+
141 H -6.5958 8.0592 9.2395 H 1 SER 0.0823
|
| 154 |
+
142 H -6.5416 5.7643 11.1268 H 1 SER 0.0606
|
| 155 |
+
143 H -6.4128 7.4007 11.8604 H 1 SER 0.0606
|
| 156 |
+
144 H -4.3654 6.5086 11.2875 H 1 SER 0.2097
|
| 157 |
+
145 H -7.9022 7.5422 7.4244 H 1 LEU 0.1883
|
| 158 |
+
146 H -9.2590 4.9830 7.2692 H 1 LEU 0.0800
|
| 159 |
+
147 H -9.0092 5.5965 4.7156 H 1 LEU 0.0315
|
| 160 |
+
148 H -8.6089 7.2338 5.4488 H 1 LEU 0.0315
|
| 161 |
+
149 H -10.7904 7.0115 6.6755 H 1 LEU 0.0298
|
| 162 |
+
150 H -10.4757 8.5222 4.7812 H 1 LEU 0.0232
|
| 163 |
+
151 H -10.8458 7.1993 3.6481 H 1 LEU 0.0232
|
| 164 |
+
152 H -12.1051 7.8044 4.7523 H 1 LEU 0.0232
|
| 165 |
+
153 H -11.2437 4.8534 4.5875 H 1 LEU 0.0232
|
| 166 |
+
154 H -11.1412 4.6112 6.3487 H 1 LEU 0.0232
|
| 167 |
+
155 H -12.4894 5.5453 5.6554 H 1 LEU 0.0232
|
| 168 |
+
156 H -6.0998 6.2359 6.2119 H 1 LEU 0.1883
|
| 169 |
+
157 H -5.2629 4.0150 4.6833 H 1 LEU 0.0800
|
| 170 |
+
158 H -3.5771 5.7076 6.5340 H 1 LEU 0.0315
|
| 171 |
+
159 H -4.0633 6.1286 4.8114 H 1 LEU 0.0315
|
| 172 |
+
160 H -2.5506 3.6259 5.3623 H 1 LEU 0.0298
|
| 173 |
+
161 H -3.4266 4.0990 3.1281 H 1 LEU 0.0232
|
| 174 |
+
162 H -2.5726 5.6615 3.1108 H 1 LEU 0.0232
|
| 175 |
+
163 H -1.6464 4.1407 3.1300 H 1 LEU 0.0232
|
| 176 |
+
164 H -1.2953 6.3857 5.2076 H 1 LEU 0.0232
|
| 177 |
+
165 H -1.2993 5.3067 6.6243 H 1 LEU 0.0232
|
| 178 |
+
166 H -0.4167 4.8378 5.1505 H 1 LEU 0.0232
|
| 179 |
+
167 H -4.7421 4.6561 8.1713 H 1 LYS 0.1883
|
| 180 |
+
168 H -3.4120 2.2332 8.7607 H 1 LYS 0.0800
|
| 181 |
+
169 H -5.3570 3.5812 10.6363 H 1 LYS 0.0312
|
| 182 |
+
170 H -3.7252 4.2839 10.2233 H 1 LYS 0.0312
|
| 183 |
+
171 H -3.0247 3.1695 12.0057 H 1 LYS 0.0269
|
| 184 |
+
172 H -3.1455 1.7184 10.9438 H 1 LYS 0.0269
|
| 185 |
+
173 H -4.2664 1.1448 12.9316 H 1 LYS 0.0317
|
| 186 |
+
174 H -5.5593 1.5614 11.7479 H 1 LYS 0.0317
|
| 187 |
+
175 H -6.3053 2.7128 13.5626 H 1 LYS 0.0813
|
| 188 |
+
176 H -5.2203 3.9571 12.8295 H 1 LYS 0.0813
|
| 189 |
+
177 H -4.8886 3.7484 15.1917 H 1 LYS 0.1994
|
| 190 |
+
178 H -4.5239 2.1298 15.0372 H 1 LYS 0.1994
|
| 191 |
+
179 H -3.5229 3.2777 14.3609 H 1 LYS 0.1994
|
| 192 |
+
180 H -6.8479 2.9425 8.3911 H 1 GLU 0.1883
|
| 193 |
+
181 H -7.8211 0.5326 9.5893 H 1 GLU 0.0801
|
| 194 |
+
182 H -9.8329 0.9749 8.0738 H 1 GLU 0.0330
|
| 195 |
+
183 H -8.9211 2.4728 7.5697 H 1 GLU 0.0330
|
| 196 |
+
184 H -10.6034 2.9092 9.2856 H 1 GLU 0.0433
|
| 197 |
+
185 H -8.9100 3.2229 9.8544 H 1 GLU 0.0433
|
| 198 |
+
186 H -6.8688 1.3530 6.2576 H 1 VAL 0.1883
|
| 199 |
+
187 H -7.7210 -1.1628 5.1773 H 1 VAL 0.0802
|
| 200 |
+
188 H -5.5739 0.6719 4.0494 H 1 VAL 0.0343
|
| 201 |
+
189 H -5.6495 -1.5368 3.0066 H 1 VAL 0.0234
|
| 202 |
+
190 H -7.4008 -1.3625 2.7349 H 1 VAL 0.0234
|
| 203 |
+
191 H -6.2576 -0.2895 1.8905 H 1 VAL 0.0234
|
| 204 |
+
192 H -8.5807 0.7200 3.6437 H 1 VAL 0.0234
|
| 205 |
+
193 H -7.6148 1.9338 4.5182 H 1 VAL 0.0234
|
| 206 |
+
194 H -7.3951 1.7162 2.7645 H 1 VAL 0.0234
|
| 207 |
+
195 H -4.6687 0.0093 6.5719 H 1 LEU 0.1883
|
| 208 |
+
196 H -3.0660 -2.2101 5.7598 H 1 LEU 0.0800
|
| 209 |
+
197 H -1.4319 -1.3792 7.0658 H 1 LEU 0.0315
|
| 210 |
+
198 H -2.6144 -0.9141 8.4057 H 1 LEU 0.0315
|
| 211 |
+
199 H -3.2023 1.0469 7.2699 H 1 LEU 0.0298
|
| 212 |
+
200 H -1.1239 1.1731 8.5556 H 1 LEU 0.0232
|
| 213 |
+
201 H -0.1904 0.6895 7.1183 H 1 LEU 0.0232
|
| 214 |
+
202 H -1.0526 2.2475 7.1373 H 1 LEU 0.0232
|
| 215 |
+
203 H -1.4606 0.0984 4.9730 H 1 LEU 0.0232
|
| 216 |
+
204 H -3.2392 0.1834 4.9844 H 1 LEU 0.0232
|
| 217 |
+
205 H -2.2758 1.6781 5.0777 H 1 LEU 0.0232
|
| 218 |
+
206 H -4.9910 -1.5738 8.6982 H 1 GLU 0.1883
|
| 219 |
+
207 H -4.3190 -4.0372 10.0110 H 1 GLU 0.0801
|
| 220 |
+
208 H -6.9280 -2.5727 10.3571 H 1 GLU 0.0330
|
| 221 |
+
209 H -5.3476 -1.9307 11.0003 H 1 GLU 0.0330
|
| 222 |
+
210 H -6.1282 -4.7081 11.6604 H 1 GLU 0.0433
|
| 223 |
+
211 H -6.9990 -3.3449 12.4809 H 1 GLU 0.0433
|
| 224 |
+
212 H -6.8241 -3.1012 7.6993 H 1 ASP 0.1884
|
| 225 |
+
213 H -8.4638 -5.4168 7.9479 H 1 ASP 0.0819
|
| 226 |
+
214 H -8.8639 -4.8395 5.3922 H 1 ASP 0.0478
|
| 227 |
+
215 H -7.9816 -3.3307 5.8703 H 1 ASP 0.0478
|
| 228 |
+
216 H -5.5879 -4.7366 5.9757 H 1 TYR 0.1885
|
| 229 |
+
217 H -5.6622 -7.2310 4.5360 H 1 TYR 0.0821
|
| 230 |
+
218 H -2.9992 -6.4507 4.6565 H 1 TYR 0.0453
|
| 231 |
+
219 H -3.9574 -4.9008 4.7604 H 1 TYR 0.0453
|
| 232 |
+
220 H -3.9440 -8.1015 2.7849 H 1 TYR 0.0530
|
| 233 |
+
221 H -4.4025 -3.8475 2.7710 H 1 TYR 0.0530
|
| 234 |
+
222 H -4.2773 -8.1463 0.3423 H 1 TYR 0.0525
|
| 235 |
+
223 H -4.7398 -3.8900 0.3300 H 1 TYR 0.0525
|
| 236 |
+
224 H -4.6594 -6.9498 -1.4815 H 1 TYR 0.2458
|
| 237 |
+
225 H -3.6839 -6.1021 7.2968 H 1 LEU 0.1883
|
| 238 |
+
226 H -2.2587 -8.4620 7.7687 H 1 LEU 0.0800
|
| 239 |
+
227 H -2.3653 -7.7123 10.2203 H 1 LEU 0.0315
|
| 240 |
+
228 H -3.2819 -6.2720 9.5381 H 1 LEU 0.0315
|
| 241 |
+
229 H -1.2345 -6.0292 8.0212 H 1 LEU 0.0298
|
| 242 |
+
230 H -1.8600 -4.4380 9.7687 H 1 LEU 0.0232
|
| 243 |
+
231 H -1.0464 -5.4435 10.9927 H 1 LEU 0.0232
|
| 244 |
+
232 H -0.0932 -4.6532 9.7129 H 1 LEU 0.0232
|
| 245 |
+
233 H -0.0396 -7.6818 10.2695 H 1 LEU 0.0232
|
| 246 |
+
234 H -0.1797 -8.1689 8.5624 H 1 LEU 0.0232
|
| 247 |
+
235 H 0.8781 -6.8104 9.0167 H 1 LEU 0.0232
|
| 248 |
+
236 H -5.5694 -7.6186 8.7074 H 1 ARG 0.1883
|
| 249 |
+
237 H -5.9044 -10.0323 10.3109 H 1 ARG 0.0800
|
| 250 |
+
238 H -8.4132 -9.3208 9.9024 H 1 ARG 0.0313
|
| 251 |
+
239 H -7.5981 -7.7620 9.4161 H 1 ARG 0.0313
|
| 252 |
+
240 H -8.2614 -7.6372 11.7106 H 1 ARG 0.0301
|
| 253 |
+
241 H -6.4680 -7.7766 11.6072 H 1 ARG 0.0301
|
| 254 |
+
242 H -6.5410 -10.0648 12.2300 H 1 ARG 0.0689
|
| 255 |
+
243 H -8.3451 -10.0879 12.1159 H 1 ARG 0.0689
|
| 256 |
+
244 H -6.7080 -9.1631 14.3471 H 1 ARG 0.2642
|
| 257 |
+
245 H -9.8250 -8.9366 12.6945 H 1 ARG 0.2615
|
| 258 |
+
246 H -10.6806 -8.3896 14.1402 H 1 ARG 0.2615
|
| 259 |
+
247 H -7.8170 -8.4636 16.1944 H 1 ARG 0.2615
|
| 260 |
+
248 H -9.5487 -8.1231 16.1126 H 1 ARG 0.2615
|
| 261 |
+
249 H -6.6076 -8.9903 7.0055 H 1 LEU 0.1883
|
| 262 |
+
250 H -8.1429 -11.3288 6.3062 H 1 LEU 0.0800
|
| 263 |
+
251 H -6.9025 -10.4207 3.9890 H 1 LEU 0.0315
|
| 264 |
+
252 H -7.1639 -8.9422 5.0492 H 1 LEU 0.0315
|
| 265 |
+
253 H -9.4401 -10.7797 4.7083 H 1 LEU 0.0298
|
| 266 |
+
254 H -9.5815 -8.7243 6.0202 H 1 LEU 0.0232
|
| 267 |
+
255 H -9.0923 -7.7681 4.5998 H 1 LEU 0.0232
|
| 268 |
+
256 H -10.6463 -8.6377 4.5955 H 1 LEU 0.0232
|
| 269 |
+
257 H -8.4763 -9.0072 2.4406 H 1 LEU 0.0232
|
| 270 |
+
258 H -8.5567 -10.7861 2.4287 H 1 LEU 0.0232
|
| 271 |
+
259 H -10.0547 -9.8277 2.5213 H 1 LEU 0.0232
|
| 272 |
+
260 H -4.8435 -10.8581 6.9955 H 1 LYS 0.1883
|
| 273 |
+
261 H -3.8267 -12.8905 5.1561 H 1 LYS 0.0800
|
| 274 |
+
262 H -1.7633 -12.6972 6.5908 H 1 LYS 0.0312
|
| 275 |
+
263 H -2.6701 -11.4053 7.5125 H 1 LYS 0.0312
|
| 276 |
+
264 H -1.0319 -10.6246 5.7605 H 1 LYS 0.0269
|
| 277 |
+
265 H -2.7242 -10.0085 5.6341 H 1 LYS 0.0269
|
| 278 |
+
266 H -3.1273 -11.1279 3.7134 H 1 LYS 0.0317
|
| 279 |
+
267 H -2.0179 -12.4811 4.1447 H 1 LYS 0.0317
|
| 280 |
+
268 H -0.1147 -10.9101 3.7483 H 1 LYS 0.0813
|
| 281 |
+
269 H -1.3185 -9.7458 3.0715 H 1 LYS 0.0813
|
| 282 |
+
270 H -0.2535 -11.0391 1.3627 H 1 LYS 0.1994
|
| 283 |
+
271 H -0.7710 -12.4607 2.0612 H 1 LYS 0.1994
|
| 284 |
+
272 H -1.8815 -11.3866 1.4368 H 1 LYS 0.1994
|
| 285 |
+
273 H -3.4770 -12.8041 8.7053 H 1 LYS 0.1875
|
| 286 |
+
274 H -3.6192 -14.4820 10.2708 H 1 LYS 0.0726
|
| 287 |
+
275 H -5.3991 -16.3614 9.2287 H 1 LYS 0.0305
|
| 288 |
+
276 H -5.9305 -14.7475 8.5655 H 1 LYS 0.0305
|
| 289 |
+
277 H -6.2435 -13.8835 10.7155 H 1 LYS 0.0269
|
| 290 |
+
278 H -5.4170 -15.2908 11.4801 H 1 LYS 0.0269
|
| 291 |
+
279 H -7.2411 -16.6088 11.3327 H 1 LYS 0.0317
|
| 292 |
+
280 H -7.7982 -15.8445 9.7987 H 1 LYS 0.0317
|
| 293 |
+
281 H -7.9357 -14.5173 12.5082 H 1 LYS 0.0813
|
| 294 |
+
282 H -9.2891 -15.4512 11.7618 H 1 LYS 0.0813
|
| 295 |
+
283 H -9.4978 -13.0976 11.3797 H 1 LYS 0.1994
|
| 296 |
+
284 H -8.0091 -13.0470 10.6327 H 1 LYS 0.1994
|
| 297 |
+
285 H -9.2579 -13.9088 9.9440 H 1 LYS 0.1994
|
| 298 |
+
@<TRIPOS>BOND
|
| 299 |
+
1 1 2 1
|
| 300 |
+
2 2 3 1
|
| 301 |
+
3 3 4 2
|
| 302 |
+
4 3 5 am
|
| 303 |
+
5 5 6 1
|
| 304 |
+
6 6 7 1
|
| 305 |
+
7 6 9 1
|
| 306 |
+
8 7 8 2
|
| 307 |
+
9 7 11 am
|
| 308 |
+
10 9 10 1
|
| 309 |
+
11 11 12 1
|
| 310 |
+
12 12 13 1
|
| 311 |
+
13 12 15 1
|
| 312 |
+
14 13 14 2
|
| 313 |
+
15 13 19 am
|
| 314 |
+
16 15 16 1
|
| 315 |
+
17 16 17 1
|
| 316 |
+
18 16 18 1
|
| 317 |
+
19 19 20 1
|
| 318 |
+
20 20 21 1
|
| 319 |
+
21 20 23 1
|
| 320 |
+
22 21 22 2
|
| 321 |
+
23 21 27 am
|
| 322 |
+
24 23 24 1
|
| 323 |
+
25 24 25 1
|
| 324 |
+
26 24 26 1
|
| 325 |
+
27 27 28 1
|
| 326 |
+
28 28 29 1
|
| 327 |
+
29 28 31 1
|
| 328 |
+
30 29 30 2
|
| 329 |
+
31 29 36 am
|
| 330 |
+
32 31 32 1
|
| 331 |
+
33 32 33 1
|
| 332 |
+
34 33 34 1
|
| 333 |
+
35 34 35 1
|
| 334 |
+
36 36 37 1
|
| 335 |
+
37 37 38 1
|
| 336 |
+
38 37 40 1
|
| 337 |
+
39 38 39 2
|
| 338 |
+
40 38 45 am
|
| 339 |
+
41 40 41 1
|
| 340 |
+
42 41 42 1
|
| 341 |
+
43 42 43 ar
|
| 342 |
+
44 42 44 ar
|
| 343 |
+
45 45 46 1
|
| 344 |
+
46 46 47 1
|
| 345 |
+
47 46 49 1
|
| 346 |
+
48 47 48 2
|
| 347 |
+
49 47 52 am
|
| 348 |
+
50 49 50 1
|
| 349 |
+
51 49 51 1
|
| 350 |
+
52 52 53 1
|
| 351 |
+
53 53 54 1
|
| 352 |
+
54 53 56 1
|
| 353 |
+
55 54 55 2
|
| 354 |
+
56 54 60 am
|
| 355 |
+
57 56 57 1
|
| 356 |
+
58 57 58 1
|
| 357 |
+
59 57 59 1
|
| 358 |
+
60 60 61 1
|
| 359 |
+
61 61 62 1
|
| 360 |
+
62 61 64 1
|
| 361 |
+
63 62 63 2
|
| 362 |
+
64 62 69 am
|
| 363 |
+
65 64 65 1
|
| 364 |
+
66 65 66 1
|
| 365 |
+
67 66 67 ar
|
| 366 |
+
68 66 68 ar
|
| 367 |
+
69 69 70 1
|
| 368 |
+
70 70 71 1
|
| 369 |
+
71 70 73 1
|
| 370 |
+
72 71 72 2
|
| 371 |
+
73 71 77 am
|
| 372 |
+
74 73 74 1
|
| 373 |
+
75 74 75 ar
|
| 374 |
+
76 74 76 ar
|
| 375 |
+
77 77 78 1
|
| 376 |
+
78 78 79 1
|
| 377 |
+
79 78 81 1
|
| 378 |
+
80 79 80 2
|
| 379 |
+
81 79 89 am
|
| 380 |
+
82 81 82 1
|
| 381 |
+
83 82 83 ar
|
| 382 |
+
84 82 84 ar
|
| 383 |
+
85 83 85 ar
|
| 384 |
+
86 84 86 ar
|
| 385 |
+
87 85 87 ar
|
| 386 |
+
88 86 87 ar
|
| 387 |
+
89 87 88 1
|
| 388 |
+
90 89 90 1
|
| 389 |
+
91 90 91 1
|
| 390 |
+
92 90 93 1
|
| 391 |
+
93 91 92 2
|
| 392 |
+
94 91 97 am
|
| 393 |
+
95 93 94 1
|
| 394 |
+
96 94 95 1
|
| 395 |
+
97 94 96 1
|
| 396 |
+
98 97 98 1
|
| 397 |
+
99 98 99 1
|
| 398 |
+
100 98 101 1
|
| 399 |
+
101 99 100 2
|
| 400 |
+
102 99 108 am
|
| 401 |
+
103 101 102 1
|
| 402 |
+
104 102 103 1
|
| 403 |
+
105 103 104 1
|
| 404 |
+
106 104 105 ar
|
| 405 |
+
107 105 106 ar
|
| 406 |
+
108 105 107 ar
|
| 407 |
+
109 108 109 1
|
| 408 |
+
110 109 110 1
|
| 409 |
+
111 109 112 1
|
| 410 |
+
112 110 111 2
|
| 411 |
+
113 110 116 am
|
| 412 |
+
114 112 113 1
|
| 413 |
+
115 113 114 1
|
| 414 |
+
116 113 115 1
|
| 415 |
+
117 116 117 1
|
| 416 |
+
118 117 118 1
|
| 417 |
+
119 117 120 1
|
| 418 |
+
120 118 119 2
|
| 419 |
+
121 118 125 am
|
| 420 |
+
122 120 121 1
|
| 421 |
+
123 121 122 1
|
| 422 |
+
124 122 123 1
|
| 423 |
+
125 123 124 1
|
| 424 |
+
126 125 126 1
|
| 425 |
+
127 126 127 1
|
| 426 |
+
128 126 129 1
|
| 427 |
+
129 127 128 ar
|
| 428 |
+
130 127 134 ar
|
| 429 |
+
131 129 130 1
|
| 430 |
+
132 130 131 1
|
| 431 |
+
133 131 132 1
|
| 432 |
+
134 132 133 1
|
| 433 |
+
135 1 135 1
|
| 434 |
+
136 1 136 1
|
| 435 |
+
137 1 137 1
|
| 436 |
+
138 2 138 1
|
| 437 |
+
139 2 139 1
|
| 438 |
+
140 5 140 1
|
| 439 |
+
141 6 141 1
|
| 440 |
+
142 9 142 1
|
| 441 |
+
143 9 143 1
|
| 442 |
+
144 10 144 1
|
| 443 |
+
145 11 145 1
|
| 444 |
+
146 12 146 1
|
| 445 |
+
147 15 147 1
|
| 446 |
+
148 15 148 1
|
| 447 |
+
149 16 149 1
|
| 448 |
+
150 17 150 1
|
| 449 |
+
151 17 151 1
|
| 450 |
+
152 17 152 1
|
| 451 |
+
153 18 153 1
|
| 452 |
+
154 18 154 1
|
| 453 |
+
155 18 155 1
|
| 454 |
+
156 19 156 1
|
| 455 |
+
157 20 157 1
|
| 456 |
+
158 23 158 1
|
| 457 |
+
159 23 159 1
|
| 458 |
+
160 24 160 1
|
| 459 |
+
161 25 161 1
|
| 460 |
+
162 25 162 1
|
| 461 |
+
163 25 163 1
|
| 462 |
+
164 26 164 1
|
| 463 |
+
165 26 165 1
|
| 464 |
+
166 26 166 1
|
| 465 |
+
167 27 167 1
|
| 466 |
+
168 28 168 1
|
| 467 |
+
169 31 169 1
|
| 468 |
+
170 31 170 1
|
| 469 |
+
171 32 171 1
|
| 470 |
+
172 32 172 1
|
| 471 |
+
173 33 173 1
|
| 472 |
+
174 33 174 1
|
| 473 |
+
175 34 175 1
|
| 474 |
+
176 34 176 1
|
| 475 |
+
177 35 177 1
|
| 476 |
+
178 35 178 1
|
| 477 |
+
179 35 179 1
|
| 478 |
+
180 36 180 1
|
| 479 |
+
181 37 181 1
|
| 480 |
+
182 40 182 1
|
| 481 |
+
183 40 183 1
|
| 482 |
+
184 41 184 1
|
| 483 |
+
185 41 185 1
|
| 484 |
+
186 45 186 1
|
| 485 |
+
187 46 187 1
|
| 486 |
+
188 49 188 1
|
| 487 |
+
189 50 189 1
|
| 488 |
+
190 50 190 1
|
| 489 |
+
191 50 191 1
|
| 490 |
+
192 51 192 1
|
| 491 |
+
193 51 193 1
|
| 492 |
+
194 51 194 1
|
| 493 |
+
195 52 195 1
|
| 494 |
+
196 53 196 1
|
| 495 |
+
197 56 197 1
|
| 496 |
+
198 56 198 1
|
| 497 |
+
199 57 199 1
|
| 498 |
+
200 58 200 1
|
| 499 |
+
201 58 201 1
|
| 500 |
+
202 58 202 1
|
| 501 |
+
203 59 203 1
|
| 502 |
+
204 59 204 1
|
| 503 |
+
205 59 205 1
|
| 504 |
+
206 60 206 1
|
| 505 |
+
207 61 207 1
|
| 506 |
+
208 64 208 1
|
| 507 |
+
209 64 209 1
|
| 508 |
+
210 65 210 1
|
| 509 |
+
211 65 211 1
|
| 510 |
+
212 69 212 1
|
| 511 |
+
213 70 213 1
|
| 512 |
+
214 73 214 1
|
| 513 |
+
215 73 215 1
|
| 514 |
+
216 77 216 1
|
| 515 |
+
217 78 217 1
|
| 516 |
+
218 81 218 1
|
| 517 |
+
219 81 219 1
|
| 518 |
+
220 83 220 1
|
| 519 |
+
221 84 221 1
|
| 520 |
+
222 85 222 1
|
| 521 |
+
223 86 223 1
|
| 522 |
+
224 88 224 1
|
| 523 |
+
225 89 225 1
|
| 524 |
+
226 90 226 1
|
| 525 |
+
227 93 227 1
|
| 526 |
+
228 93 228 1
|
| 527 |
+
229 94 229 1
|
| 528 |
+
230 95 230 1
|
| 529 |
+
231 95 231 1
|
| 530 |
+
232 95 232 1
|
| 531 |
+
233 96 233 1
|
| 532 |
+
234 96 234 1
|
| 533 |
+
235 96 235 1
|
| 534 |
+
236 97 236 1
|
| 535 |
+
237 98 237 1
|
| 536 |
+
238 101 238 1
|
| 537 |
+
239 101 239 1
|
| 538 |
+
240 102 240 1
|
| 539 |
+
241 102 241 1
|
| 540 |
+
242 103 242 1
|
| 541 |
+
243 103 243 1
|
| 542 |
+
244 104 244 1
|
| 543 |
+
245 106 245 1
|
| 544 |
+
246 106 246 1
|
| 545 |
+
247 107 247 1
|
| 546 |
+
248 107 248 1
|
| 547 |
+
249 108 249 1
|
| 548 |
+
250 109 250 1
|
| 549 |
+
251 112 251 1
|
| 550 |
+
252 112 252 1
|
| 551 |
+
253 113 253 1
|
| 552 |
+
254 114 254 1
|
| 553 |
+
255 114 255 1
|
| 554 |
+
256 114 256 1
|
| 555 |
+
257 115 257 1
|
| 556 |
+
258 115 258 1
|
| 557 |
+
259 115 259 1
|
| 558 |
+
260 116 260 1
|
| 559 |
+
261 117 261 1
|
| 560 |
+
262 120 262 1
|
| 561 |
+
263 120 263 1
|
| 562 |
+
264 121 264 1
|
| 563 |
+
265 121 265 1
|
| 564 |
+
266 122 266 1
|
| 565 |
+
267 122 267 1
|
| 566 |
+
268 123 268 1
|
| 567 |
+
269 123 269 1
|
| 568 |
+
270 124 270 1
|
| 569 |
+
271 124 271 1
|
| 570 |
+
272 124 272 1
|
| 571 |
+
273 125 273 1
|
| 572 |
+
274 126 274 1
|
| 573 |
+
275 129 275 1
|
| 574 |
+
276 129 276 1
|
| 575 |
+
277 130 277 1
|
| 576 |
+
278 130 278 1
|
| 577 |
+
279 131 279 1
|
| 578 |
+
280 131 280 1
|
| 579 |
+
281 132 281 1
|
| 580 |
+
282 132 282 1
|
| 581 |
+
283 133 283 1
|
| 582 |
+
284 133 284 1
|
| 583 |
+
285 133 285 1
|
| 584 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 585 |
+
1 GLY 1
|
| 586 |
+
|
2lsr/2lsr_ligand.sdf
ADDED
|
@@ -0,0 +1,582 @@
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| 1 |
+
2lsr_ligand
|
| 2 |
+
-I-interpret-
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| 3 |
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| 4 |
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288288 0 0 0 0 0 0 0 0999 V2000
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| 439 |
+
15147 1 0 0 0
|
| 440 |
+
15148 1 0 0 0
|
| 441 |
+
16149 1 0 0 0
|
| 442 |
+
17150 1 0 0 0
|
| 443 |
+
17151 1 0 0 0
|
| 444 |
+
17152 1 0 0 0
|
| 445 |
+
18153 1 0 0 0
|
| 446 |
+
18154 1 0 0 0
|
| 447 |
+
18155 1 0 0 0
|
| 448 |
+
19156 1 0 0 0
|
| 449 |
+
20157 1 0 0 0
|
| 450 |
+
23158 1 0 0 0
|
| 451 |
+
23159 1 0 0 0
|
| 452 |
+
24160 1 0 0 0
|
| 453 |
+
25161 1 0 0 0
|
| 454 |
+
25162 1 0 0 0
|
| 455 |
+
25163 1 0 0 0
|
| 456 |
+
26164 1 0 0 0
|
| 457 |
+
26165 1 0 0 0
|
| 458 |
+
26166 1 0 0 0
|
| 459 |
+
27167 1 0 0 0
|
| 460 |
+
28168 1 0 0 0
|
| 461 |
+
31169 1 0 0 0
|
| 462 |
+
31170 1 0 0 0
|
| 463 |
+
32171 1 0 0 0
|
| 464 |
+
32172 1 0 0 0
|
| 465 |
+
33173 1 0 0 0
|
| 466 |
+
33174 1 0 0 0
|
| 467 |
+
34175 1 0 0 0
|
| 468 |
+
34176 1 0 0 0
|
| 469 |
+
35177 1 0 0 0
|
| 470 |
+
35178 1 0 0 0
|
| 471 |
+
35179 1 0 0 0
|
| 472 |
+
36180 1 0 0 0
|
| 473 |
+
37181 1 0 0 0
|
| 474 |
+
40182 1 0 0 0
|
| 475 |
+
40183 1 0 0 0
|
| 476 |
+
41184 1 0 0 0
|
| 477 |
+
41185 1 0 0 0
|
| 478 |
+
43186 1 0 0 0
|
| 479 |
+
45187 1 0 0 0
|
| 480 |
+
46188 1 0 0 0
|
| 481 |
+
49189 1 0 0 0
|
| 482 |
+
50190 1 0 0 0
|
| 483 |
+
50191 1 0 0 0
|
| 484 |
+
50192 1 0 0 0
|
| 485 |
+
51193 1 0 0 0
|
| 486 |
+
51194 1 0 0 0
|
| 487 |
+
51195 1 0 0 0
|
| 488 |
+
52196 1 0 0 0
|
| 489 |
+
53197 1 0 0 0
|
| 490 |
+
56198 1 0 0 0
|
| 491 |
+
56199 1 0 0 0
|
| 492 |
+
57200 1 0 0 0
|
| 493 |
+
58201 1 0 0 0
|
| 494 |
+
58202 1 0 0 0
|
| 495 |
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58203 1 0 0 0
|
| 496 |
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59204 1 0 0 0
|
| 497 |
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59205 1 0 0 0
|
| 498 |
+
59206 1 0 0 0
|
| 499 |
+
60207 1 0 0 0
|
| 500 |
+
61208 1 0 0 0
|
| 501 |
+
64209 1 0 0 0
|
| 502 |
+
64210 1 0 0 0
|
| 503 |
+
65211 1 0 0 0
|
| 504 |
+
65212 1 0 0 0
|
| 505 |
+
67213 1 0 0 0
|
| 506 |
+
69214 1 0 0 0
|
| 507 |
+
70215 1 0 0 0
|
| 508 |
+
73216 1 0 0 0
|
| 509 |
+
73217 1 0 0 0
|
| 510 |
+
75218 1 0 0 0
|
| 511 |
+
77219 1 0 0 0
|
| 512 |
+
78220 1 0 0 0
|
| 513 |
+
81221 1 0 0 0
|
| 514 |
+
81222 1 0 0 0
|
| 515 |
+
83223 1 0 0 0
|
| 516 |
+
84224 1 0 0 0
|
| 517 |
+
85225 1 0 0 0
|
| 518 |
+
86226 1 0 0 0
|
| 519 |
+
88227 1 0 0 0
|
| 520 |
+
89228 1 0 0 0
|
| 521 |
+
90229 1 0 0 0
|
| 522 |
+
93230 1 0 0 0
|
| 523 |
+
93231 1 0 0 0
|
| 524 |
+
94232 1 0 0 0
|
| 525 |
+
95233 1 0 0 0
|
| 526 |
+
95234 1 0 0 0
|
| 527 |
+
95235 1 0 0 0
|
| 528 |
+
96236 1 0 0 0
|
| 529 |
+
96237 1 0 0 0
|
| 530 |
+
96238 1 0 0 0
|
| 531 |
+
97239 1 0 0 0
|
| 532 |
+
98240 1 0 0 0
|
| 533 |
+
101241 1 0 0 0
|
| 534 |
+
101242 1 0 0 0
|
| 535 |
+
102243 1 0 0 0
|
| 536 |
+
102244 1 0 0 0
|
| 537 |
+
103245 1 0 0 0
|
| 538 |
+
103246 1 0 0 0
|
| 539 |
+
104247 1 0 0 0
|
| 540 |
+
106248 1 0 0 0
|
| 541 |
+
106249 1 0 0 0
|
| 542 |
+
107250 1 0 0 0
|
| 543 |
+
108251 1 0 0 0
|
| 544 |
+
109252 1 0 0 0
|
| 545 |
+
112253 1 0 0 0
|
| 546 |
+
112254 1 0 0 0
|
| 547 |
+
113255 1 0 0 0
|
| 548 |
+
114256 1 0 0 0
|
| 549 |
+
114257 1 0 0 0
|
| 550 |
+
114258 1 0 0 0
|
| 551 |
+
115259 1 0 0 0
|
| 552 |
+
115260 1 0 0 0
|
| 553 |
+
115261 1 0 0 0
|
| 554 |
+
116262 1 0 0 0
|
| 555 |
+
117263 1 0 0 0
|
| 556 |
+
120264 1 0 0 0
|
| 557 |
+
120265 1 0 0 0
|
| 558 |
+
121266 1 0 0 0
|
| 559 |
+
121267 1 0 0 0
|
| 560 |
+
122268 1 0 0 0
|
| 561 |
+
122269 1 0 0 0
|
| 562 |
+
123270 1 0 0 0
|
| 563 |
+
123271 1 0 0 0
|
| 564 |
+
124272 1 0 0 0
|
| 565 |
+
124273 1 0 0 0
|
| 566 |
+
124274 1 0 0 0
|
| 567 |
+
125275 1 0 0 0
|
| 568 |
+
126276 1 0 0 0
|
| 569 |
+
128277 1 0 0 0
|
| 570 |
+
129278 1 0 0 0
|
| 571 |
+
129279 1 0 0 0
|
| 572 |
+
130280 1 0 0 0
|
| 573 |
+
130281 1 0 0 0
|
| 574 |
+
131282 1 0 0 0
|
| 575 |
+
131283 1 0 0 0
|
| 576 |
+
132284 1 0 0 0
|
| 577 |
+
132285 1 0 0 0
|
| 578 |
+
133286 1 0 0 0
|
| 579 |
+
133287 1 0 0 0
|
| 580 |
+
133288 1 0 0 0
|
| 581 |
+
M END
|
| 582 |
+
$$$$
|
2lsr/2lsr_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
@@ -0,0 +1,674 @@
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| 1 |
+
ATOM 1 C MET A 1 -12.538 4.378 8.326 1.00 65.32 C
|
| 2 |
+
ATOM 2 CA MET A 1 -11.232 5.156 8.451 1.00 62.86 C
|
| 3 |
+
ATOM 3 CB MET A 1 -10.047 4.188 8.474 1.00 56.40 C
|
| 4 |
+
ATOM 4 CE MET A 1 -8.417 1.648 5.564 1.00 47.83 C
|
| 5 |
+
ATOM 5 CG MET A 1 -9.758 3.541 7.130 1.00 53.09 C
|
| 6 |
+
ATOM 6 N MET A 1 -11.237 5.992 9.647 1.00 62.64 N
|
| 7 |
+
ATOM 7 O MET A 1 -12.949 3.692 9.264 1.00 60.23 O
|
| 8 |
+
ATOM 8 SD MET A 1 -8.262 2.478 7.171 1.00 50.18 S
|
| 9 |
+
ATOM 9 C ASP A 2 -14.388 2.618 6.621 1.00 77.32 C
|
| 10 |
+
ATOM 10 CA ASP A 2 -14.603 4.091 6.964 1.00 75.18 C
|
| 11 |
+
ATOM 11 CB ASP A 2 -15.283 4.808 5.796 1.00 71.33 C
|
| 12 |
+
ATOM 12 CG ASP A 2 -16.725 4.377 5.596 1.00 66.17 C
|
| 13 |
+
ATOM 13 N ASP A 2 -13.340 4.742 7.300 1.00 74.83 N
|
| 14 |
+
ATOM 14 O ASP A 2 -13.562 2.287 5.768 1.00 74.41 O
|
| 15 |
+
ATOM 15 OD1 ASP A 2 -17.136 3.338 6.156 1.00 65.48 O
|
| 16 |
+
ATOM 16 OD2 ASP A 2 -17.458 5.082 4.867 1.00 65.97 O
|
| 17 |
+
ATOM 17 C ARG A 3 -14.822 -0.062 5.907 1.00 85.34 C
|
| 18 |
+
ATOM 18 CA ARG A 3 -14.341 0.332 7.300 1.00 84.57 C
|
| 19 |
+
ATOM 19 CB ARG A 3 -15.118 -0.448 8.363 1.00 81.11 C
|
| 20 |
+
ATOM 20 CD ARG A 3 -15.152 -1.442 10.676 1.00 68.23 C
|
| 21 |
+
ATOM 21 CG ARG A 3 -14.404 -0.545 9.702 1.00 72.19 C
|
| 22 |
+
ATOM 22 CZ ARG A 3 -15.027 -2.061 13.067 1.00 58.80 C
|
| 23 |
+
ATOM 23 N ARG A 3 -14.479 1.769 7.515 1.00 83.79 N
|
| 24 |
+
ATOM 24 NE ARG A 3 -14.577 -1.379 12.017 1.00 58.46 N
|
| 25 |
+
ATOM 25 NH1 ARG A 3 -16.070 -2.874 12.952 1.00 42.82 N
|
| 26 |
+
ATOM 26 NH2 ARG A 3 -14.429 -1.929 14.242 1.00 38.22 N
|
| 27 |
+
ATOM 27 O ARG A 3 -14.243 -0.946 5.272 1.00 83.85 O
|
| 28 |
+
ATOM 28 C LYS A 4 -15.300 0.674 3.130 1.00 88.35 C
|
| 29 |
+
ATOM 29 CA LYS A 4 -16.316 0.352 4.223 1.00 87.64 C
|
| 30 |
+
ATOM 30 CB LYS A 4 -17.612 1.128 3.979 1.00 86.07 C
|
| 31 |
+
ATOM 31 CD LYS A 4 -19.596 1.570 2.494 1.00 77.58 C
|
| 32 |
+
ATOM 32 CE LYS A 4 -20.238 1.301 1.141 1.00 69.59 C
|
| 33 |
+
ATOM 33 CG LYS A 4 -18.292 0.799 2.660 1.00 80.72 C
|
| 34 |
+
ATOM 34 N LYS A 4 -15.779 0.654 5.546 1.00 87.23 N
|
| 35 |
+
ATOM 35 NZ LYS A 4 -21.499 2.082 0.961 1.00 61.80 N
|
| 36 |
+
ATOM 36 O LYS A 4 -15.104 -0.119 2.206 1.00 87.62 O
|
| 37 |
+
ATOM 37 C VAL A 5 -12.466 1.225 2.246 1.00 89.01 C
|
| 38 |
+
ATOM 38 CA VAL A 5 -13.645 2.194 2.267 1.00 88.74 C
|
| 39 |
+
ATOM 39 CB VAL A 5 -13.151 3.630 2.549 1.00 87.19 C
|
| 40 |
+
ATOM 40 CG1 VAL A 5 -11.975 3.984 1.640 1.00 80.48 C
|
| 41 |
+
ATOM 41 CG2 VAL A 5 -14.291 4.632 2.367 1.00 80.26 C
|
| 42 |
+
ATOM 42 N VAL A 5 -14.623 1.760 3.260 1.00 88.39 N
|
| 43 |
+
ATOM 43 O VAL A 5 -12.004 0.822 1.175 1.00 88.12 O
|
| 44 |
+
ATOM 44 C ALA A 6 -11.226 -1.437 2.876 1.00 88.62 C
|
| 45 |
+
ATOM 45 CA ALA A 6 -10.874 -0.083 3.488 1.00 88.56 C
|
| 46 |
+
ATOM 46 CB ALA A 6 -10.464 -0.254 4.949 1.00 87.18 C
|
| 47 |
+
ATOM 47 N ALA A 6 -11.994 0.849 3.379 1.00 88.36 N
|
| 48 |
+
ATOM 48 O ALA A 6 -10.408 -2.038 2.174 1.00 87.66 O
|
| 49 |
+
ATOM 49 C ARG A 7 -12.967 -3.080 1.124 1.00 90.30 C
|
| 50 |
+
ATOM 50 CA ARG A 7 -12.871 -3.123 2.645 1.00 90.05 C
|
| 51 |
+
ATOM 51 CB ARG A 7 -14.224 -3.510 3.245 1.00 88.27 C
|
| 52 |
+
ATOM 52 CD ARG A 7 -15.983 -5.280 3.581 1.00 76.15 C
|
| 53 |
+
ATOM 53 CG ARG A 7 -14.671 -4.921 2.898 1.00 80.10 C
|
| 54 |
+
ATOM 54 CZ ARG A 7 -18.303 -4.425 3.639 1.00 66.98 C
|
| 55 |
+
ATOM 55 N ARG A 7 -12.420 -1.841 3.178 1.00 90.04 N
|
| 56 |
+
ATOM 56 NE ARG A 7 -17.020 -4.288 3.314 1.00 69.30 N
|
| 57 |
+
ATOM 57 NH1 ARG A 7 -18.733 -5.522 4.252 1.00 52.30 N
|
| 58 |
+
ATOM 58 NH2 ARG A 7 -19.162 -3.460 3.348 1.00 48.16 N
|
| 59 |
+
ATOM 59 O ARG A 7 -12.568 -4.027 0.443 1.00 89.45 O
|
| 60 |
+
ATOM 60 C GLU A 8 -12.285 -1.844 -1.470 1.00 91.59 C
|
| 61 |
+
ATOM 61 CA GLU A 8 -13.662 -1.875 -0.812 1.00 90.95 C
|
| 62 |
+
ATOM 62 CB GLU A 8 -14.438 -0.601 -1.157 1.00 89.23 C
|
| 63 |
+
ATOM 63 CD GLU A 8 -16.677 0.599 -1.153 1.00 77.40 C
|
| 64 |
+
ATOM 64 CG GLU A 8 -15.932 -0.699 -0.886 1.00 81.09 C
|
| 65 |
+
ATOM 65 N GLU A 8 -13.551 -2.032 0.635 1.00 90.69 N
|
| 66 |
+
ATOM 66 O GLU A 8 -12.084 -2.441 -2.530 1.00 91.10 O
|
| 67 |
+
ATOM 67 OE1 GLU A 8 -16.028 1.608 -1.513 1.00 73.34 O
|
| 68 |
+
ATOM 68 OE2 GLU A 8 -17.919 0.607 -1.002 1.00 70.40 O
|
| 69 |
+
ATOM 69 C PHE A 9 -9.387 -2.496 -1.385 1.00 92.37 C
|
| 70 |
+
ATOM 70 CA PHE A 9 -10.022 -1.111 -1.348 1.00 92.42 C
|
| 71 |
+
ATOM 71 CB PHE A 9 -9.181 -0.171 -0.477 1.00 91.84 C
|
| 72 |
+
ATOM 72 CD1 PHE A 9 -7.270 0.346 -2.029 1.00 88.62 C
|
| 73 |
+
ATOM 73 CD2 PHE A 9 -6.784 -0.697 0.066 1.00 88.69 C
|
| 74 |
+
ATOM 74 CE1 PHE A 9 -5.915 0.345 -2.350 1.00 88.32 C
|
| 75 |
+
ATOM 75 CE2 PHE A 9 -5.428 -0.701 -0.247 1.00 88.68 C
|
| 76 |
+
ATOM 76 CG PHE A 9 -7.716 -0.174 -0.821 1.00 90.74 C
|
| 77 |
+
ATOM 77 CZ PHE A 9 -4.996 -0.181 -1.456 1.00 87.63 C
|
| 78 |
+
ATOM 78 N PHE A 9 -11.391 -1.182 -0.852 1.00 92.05 N
|
| 79 |
+
ATOM 79 O PHE A 9 -8.803 -2.890 -2.396 1.00 91.77 O
|
| 80 |
+
ATOM 80 C ARG A 10 -9.478 -5.488 -1.386 1.00 92.29 C
|
| 81 |
+
ATOM 81 CA ARG A 10 -8.893 -4.576 -0.313 1.00 92.32 C
|
| 82 |
+
ATOM 82 CB ARG A 10 -9.102 -5.194 1.071 1.00 90.36 C
|
| 83 |
+
ATOM 83 CD ARG A 10 -8.212 -5.470 3.411 1.00 74.63 C
|
| 84 |
+
ATOM 84 CG ARG A 10 -8.187 -4.626 2.145 1.00 79.31 C
|
| 85 |
+
ATOM 85 CZ ARG A 10 -9.944 -4.530 4.905 1.00 65.47 C
|
| 86 |
+
ATOM 86 N ARG A 10 -9.485 -3.244 -0.376 1.00 92.35 N
|
| 87 |
+
ATOM 87 NE ARG A 10 -9.528 -5.454 4.044 1.00 67.98 N
|
| 88 |
+
ATOM 88 NH1 ARG A 10 -9.152 -3.521 5.252 1.00 49.65 N
|
| 89 |
+
ATOM 89 NH2 ARG A 10 -11.162 -4.612 5.420 1.00 44.52 N
|
| 90 |
+
ATOM 90 O ARG A 10 -8.756 -6.272 -2.004 1.00 91.31 O
|
| 91 |
+
ATOM 91 C HIS A 11 -10.841 -5.788 -3.950 1.00 93.19 C
|
| 92 |
+
ATOM 92 CA HIS A 11 -11.425 -6.125 -2.583 1.00 92.81 C
|
| 93 |
+
ATOM 93 CB HIS A 11 -12.937 -5.885 -2.584 1.00 91.17 C
|
| 94 |
+
ATOM 94 CD2 HIS A 11 -13.257 -7.590 -0.655 1.00 68.60 C
|
| 95 |
+
ATOM 95 CE1 HIS A 11 -15.333 -7.100 -0.148 1.00 67.39 C
|
| 96 |
+
ATOM 96 CG HIS A 11 -13.659 -6.600 -1.486 1.00 80.22 C
|
| 97 |
+
ATOM 97 N HIS A 11 -10.785 -5.345 -1.528 1.00 92.76 N
|
| 98 |
+
ATOM 98 ND1 HIS A 11 -14.963 -6.314 -1.145 1.00 63.85 N
|
| 99 |
+
ATOM 99 NE2 HIS A 11 -14.316 -7.883 0.168 1.00 63.44 N
|
| 100 |
+
ATOM 100 O HIS A 11 -10.590 -6.683 -4.761 1.00 92.66 O
|
| 101 |
+
ATOM 101 C LYS A 12 -8.609 -4.630 -5.639 1.00 94.07 C
|
| 102 |
+
ATOM 102 CA LYS A 12 -10.043 -4.133 -5.478 1.00 93.76 C
|
| 103 |
+
ATOM 103 CB LYS A 12 -10.089 -2.610 -5.611 1.00 92.33 C
|
| 104 |
+
ATOM 104 CD LYS A 12 -11.442 -0.543 -6.098 1.00 77.07 C
|
| 105 |
+
ATOM 105 CE LYS A 12 -12.828 0.013 -6.393 1.00 69.87 C
|
| 106 |
+
ATOM 106 CG LYS A 12 -11.466 -2.059 -5.950 1.00 82.35 C
|
| 107 |
+
ATOM 107 N LYS A 12 -10.604 -4.553 -4.197 1.00 93.56 N
|
| 108 |
+
ATOM 108 NZ LYS A 12 -12.801 1.495 -6.577 1.00 60.90 N
|
| 109 |
+
ATOM 109 O LYS A 12 -8.212 -5.052 -6.726 1.00 93.68 O
|
| 110 |
+
ATOM 110 C VAL A 13 -6.443 -6.536 -4.949 1.00 93.90 C
|
| 111 |
+
ATOM 111 CA VAL A 13 -6.454 -5.046 -4.617 1.00 94.28 C
|
| 112 |
+
ATOM 112 CB VAL A 13 -5.730 -4.793 -3.277 1.00 93.64 C
|
| 113 |
+
ATOM 113 CG1 VAL A 13 -4.386 -5.518 -3.243 1.00 89.90 C
|
| 114 |
+
ATOM 114 CG2 VAL A 13 -5.537 -3.295 -3.049 1.00 88.87 C
|
| 115 |
+
ATOM 115 N VAL A 13 -7.829 -4.558 -4.584 1.00 94.14 N
|
| 116 |
+
ATOM 116 O VAL A 13 -5.683 -6.981 -5.812 1.00 93.02 O
|
| 117 |
+
ATOM 117 C ASP A 14 -7.787 -9.005 -5.968 1.00 93.16 C
|
| 118 |
+
ATOM 118 CA ASP A 14 -7.383 -8.690 -4.529 1.00 93.39 C
|
| 119 |
+
ATOM 119 CB ASP A 14 -8.365 -9.341 -3.553 1.00 92.32 C
|
| 120 |
+
ATOM 120 CG ASP A 14 -7.828 -9.418 -2.134 1.00 87.33 C
|
| 121 |
+
ATOM 121 N ASP A 14 -7.318 -7.249 -4.305 1.00 93.60 N
|
| 122 |
+
ATOM 122 O ASP A 14 -7.306 -9.976 -6.554 1.00 92.20 O
|
| 123 |
+
ATOM 123 OD1 ASP A 14 -6.599 -9.292 -1.940 1.00 80.87 O
|
| 124 |
+
ATOM 124 OD2 ASP A 14 -8.639 -9.609 -1.203 1.00 82.20 O
|
| 125 |
+
ATOM 125 C PHE A 15 -8.096 -7.997 -8.859 1.00 93.30 C
|
| 126 |
+
ATOM 126 CA PHE A 15 -9.132 -8.398 -7.817 1.00 93.33 C
|
| 127 |
+
ATOM 127 CB PHE A 15 -10.425 -7.605 -8.030 1.00 92.40 C
|
| 128 |
+
ATOM 128 CD1 PHE A 15 -11.662 -8.989 -9.728 1.00 80.43 C
|
| 129 |
+
ATOM 129 CD2 PHE A 15 -10.985 -6.779 -10.338 1.00 80.34 C
|
| 130 |
+
ATOM 130 CE1 PHE A 15 -12.228 -9.169 -10.988 1.00 79.98 C
|
| 131 |
+
ATOM 131 CE2 PHE A 15 -11.549 -6.951 -11.598 1.00 80.86 C
|
| 132 |
+
ATOM 132 CG PHE A 15 -11.036 -7.795 -9.392 1.00 87.57 C
|
| 133 |
+
ATOM 133 CZ PHE A 15 -12.169 -8.146 -11.922 1.00 76.92 C
|
| 134 |
+
ATOM 134 N PHE A 15 -8.619 -8.189 -6.469 1.00 93.42 N
|
| 135 |
+
ATOM 135 O PHE A 15 -7.889 -8.710 -9.844 1.00 92.56 O
|
| 136 |
+
ATOM 136 C LEU A 16 -5.022 -6.775 -9.585 1.00 93.35 C
|
| 137 |
+
ATOM 137 CA LEU A 16 -6.476 -6.329 -9.701 1.00 93.55 C
|
| 138 |
+
ATOM 138 CB LEU A 16 -6.563 -4.803 -9.624 1.00 93.03 C
|
| 139 |
+
ATOM 139 CD1 LEU A 16 -7.883 -2.676 -9.759 1.00 89.10 C
|
| 140 |
+
ATOM 140 CD2 LEU A 16 -8.233 -4.478 -11.470 1.00 89.08 C
|
| 141 |
+
ATOM 141 CG LEU A 16 -7.905 -4.180 -10.011 1.00 91.76 C
|
| 142 |
+
ATOM 142 N LEU A 16 -7.291 -6.941 -8.657 1.00 93.31 N
|
| 143 |
+
ATOM 143 O LEU A 16 -4.252 -6.645 -10.539 1.00 92.54 O
|
| 144 |
+
ATOM 144 C ILE A 17 -3.284 -9.210 -7.869 1.00 93.26 C
|
| 145 |
+
ATOM 145 CA ILE A 17 -3.277 -7.720 -8.204 1.00 93.91 C
|
| 146 |
+
ATOM 146 CB ILE A 17 -2.576 -6.922 -7.081 1.00 93.40 C
|
| 147 |
+
ATOM 147 CD1 ILE A 17 -2.013 -4.548 -6.296 1.00 88.71 C
|
| 148 |
+
ATOM 148 CG1 ILE A 17 -2.610 -5.421 -7.391 1.00 91.55 C
|
| 149 |
+
ATOM 149 CG2 ILE A 17 -1.138 -7.409 -6.888 1.00 90.94 C
|
| 150 |
+
ATOM 150 N ILE A 17 -4.643 -7.255 -8.416 1.00 93.81 N
|
| 151 |
+
ATOM 151 O ILE A 17 -3.856 -9.622 -6.857 1.00 91.97 O
|
| 152 |
+
ATOM 152 C GLU A 18 -1.436 -11.880 -7.677 1.00 91.36 C
|
| 153 |
+
ATOM 153 CA GLU A 18 -2.604 -11.445 -8.557 1.00 91.52 C
|
| 154 |
+
ATOM 154 CB GLU A 18 -2.530 -12.148 -9.914 1.00 88.77 C
|
| 155 |
+
ATOM 155 CD GLU A 18 -3.711 -12.720 -12.090 1.00 71.99 C
|
| 156 |
+
ATOM 156 CG GLU A 18 -3.794 -12.005 -10.751 1.00 76.36 C
|
| 157 |
+
ATOM 157 N GLU A 18 -2.622 -9.996 -8.730 1.00 91.82 N
|
| 158 |
+
ATOM 158 O GLU A 18 -1.568 -12.810 -6.877 1.00 89.74 O
|
| 159 |
+
ATOM 159 OE1 GLU A 18 -2.695 -13.403 -12.352 1.00 67.09 O
|
| 160 |
+
ATOM 160 OE2 GLU A 18 -4.670 -12.595 -12.885 1.00 64.12 O
|
| 161 |
+
ATOM 161 C ASN A 19 0.906 -11.132 -5.636 1.00 93.47 C
|
| 162 |
+
ATOM 162 CA ASN A 19 0.903 -11.584 -7.093 1.00 92.83 C
|
| 163 |
+
ATOM 163 CB ASN A 19 2.094 -10.977 -7.839 1.00 91.10 C
|
| 164 |
+
ATOM 164 CG ASN A 19 3.425 -11.368 -7.230 1.00 82.61 C
|
| 165 |
+
ATOM 165 N ASN A 19 -0.348 -11.238 -7.759 1.00 92.49 N
|
| 166 |
+
ATOM 166 ND2 ASN A 19 4.204 -12.154 -7.963 1.00 75.67 N
|
| 167 |
+
ATOM 167 O ASN A 19 0.767 -9.942 -5.349 1.00 93.06 O
|
| 168 |
+
ATOM 168 OD1 ASN A 19 3.751 -10.967 -6.109 1.00 76.82 O
|
| 169 |
+
ATOM 169 C ASP A 20 2.176 -10.808 -2.860 1.00 93.42 C
|
| 170 |
+
ATOM 170 CA ASP A 20 1.069 -11.766 -3.296 1.00 93.36 C
|
| 171 |
+
ATOM 171 CB ASP A 20 1.144 -13.061 -2.483 1.00 91.90 C
|
| 172 |
+
ATOM 172 CG ASP A 20 -0.130 -13.882 -2.558 1.00 86.13 C
|
| 173 |
+
ATOM 173 N ASP A 20 1.154 -12.052 -4.724 1.00 93.02 N
|
| 174 |
+
ATOM 174 O ASP A 20 1.964 -9.962 -1.988 1.00 92.77 O
|
| 175 |
+
ATOM 175 OD1 ASP A 20 -1.200 -13.321 -2.880 1.00 81.75 O
|
| 176 |
+
ATOM 176 OD2 ASP A 20 -0.066 -15.102 -2.290 1.00 82.69 O
|
| 177 |
+
ATOM 177 C ALA A 21 4.080 -8.655 -3.402 1.00 94.27 C
|
| 178 |
+
ATOM 178 CA ALA A 21 4.392 -10.107 -3.055 1.00 94.19 C
|
| 179 |
+
ATOM 179 CB ALA A 21 5.665 -10.560 -3.768 1.00 93.16 C
|
| 180 |
+
ATOM 180 N ALA A 21 3.276 -10.983 -3.402 1.00 94.15 N
|
| 181 |
+
ATOM 181 O ALA A 21 4.403 -7.744 -2.636 1.00 93.71 O
|
| 182 |
+
ATOM 182 C GLU A 22 1.989 -6.566 -4.029 1.00 94.70 C
|
| 183 |
+
ATOM 183 CA GLU A 22 3.082 -7.130 -4.932 1.00 94.65 C
|
| 184 |
+
ATOM 184 CB GLU A 22 2.619 -7.118 -6.391 1.00 93.61 C
|
| 185 |
+
ATOM 185 CD GLU A 22 3.255 -7.380 -8.836 1.00 84.97 C
|
| 186 |
+
ATOM 186 CG GLU A 22 3.734 -7.375 -7.393 1.00 88.23 C
|
| 187 |
+
ATOM 187 N GLU A 22 3.459 -8.481 -4.525 1.00 94.47 N
|
| 188 |
+
ATOM 188 O GLU A 22 2.004 -5.379 -3.695 1.00 94.23 O
|
| 189 |
+
ATOM 189 OE1 GLU A 22 2.033 -7.528 -9.069 1.00 83.07 O
|
| 190 |
+
ATOM 190 OE2 GLU A 22 4.107 -7.235 -9.741 1.00 83.25 O
|
| 191 |
+
ATOM 191 C LYS A 23 0.666 -6.522 -1.378 1.00 94.29 C
|
| 192 |
+
ATOM 192 CA LYS A 23 0.033 -6.991 -2.684 1.00 94.35 C
|
| 193 |
+
ATOM 193 CB LYS A 23 -0.970 -8.111 -2.407 1.00 93.36 C
|
| 194 |
+
ATOM 194 CD LYS A 23 -2.848 -9.561 -3.251 1.00 84.71 C
|
| 195 |
+
ATOM 195 CE LYS A 23 -3.599 -10.042 -4.484 1.00 79.64 C
|
| 196 |
+
ATOM 196 CG LYS A 23 -1.861 -8.452 -3.593 1.00 88.38 C
|
| 197 |
+
ATOM 197 N LYS A 23 1.051 -7.437 -3.631 1.00 94.18 N
|
| 198 |
+
ATOM 198 NZ LYS A 23 -4.464 -11.222 -4.182 1.00 71.10 N
|
| 199 |
+
ATOM 199 O LYS A 23 0.332 -5.449 -0.869 1.00 93.76 O
|
| 200 |
+
ATOM 200 C ASP A 24 3.072 -5.724 0.175 1.00 94.59 C
|
| 201 |
+
ATOM 201 CA ASP A 24 2.303 -7.038 0.292 1.00 94.47 C
|
| 202 |
+
ATOM 202 CB ASP A 24 3.252 -8.169 0.691 1.00 93.50 C
|
| 203 |
+
ATOM 203 CG ASP A 24 2.525 -9.406 1.189 1.00 88.51 C
|
| 204 |
+
ATOM 204 N ASP A 24 1.619 -7.359 -0.957 1.00 94.33 N
|
| 205 |
+
ATOM 205 O ASP A 24 3.074 -4.913 1.104 1.00 94.20 O
|
| 206 |
+
ATOM 206 OD1 ASP A 24 1.321 -9.316 1.512 1.00 82.85 O
|
| 207 |
+
ATOM 207 OD2 ASP A 24 3.163 -10.479 1.260 1.00 85.10 O
|
| 208 |
+
ATOM 208 C TYR A 25 3.474 -3.148 -1.127 1.00 95.13 C
|
| 209 |
+
ATOM 209 CA TYR A 25 4.398 -4.358 -1.136 1.00 95.12 C
|
| 210 |
+
ATOM 210 CB TYR A 25 5.167 -4.418 -2.459 1.00 94.49 C
|
| 211 |
+
ATOM 211 CD1 TYR A 25 7.242 -3.058 -1.989 1.00 86.48 C
|
| 212 |
+
ATOM 212 CD2 TYR A 25 5.710 -2.255 -3.636 1.00 86.22 C
|
| 213 |
+
ATOM 213 CE1 TYR A 25 8.064 -1.956 -2.205 1.00 85.71 C
|
| 214 |
+
ATOM 214 CE2 TYR A 25 6.524 -1.149 -3.861 1.00 85.12 C
|
| 215 |
+
ATOM 215 CG TYR A 25 6.056 -3.223 -2.700 1.00 91.65 C
|
| 216 |
+
ATOM 216 CZ TYR A 25 7.697 -1.009 -3.143 1.00 83.42 C
|
| 217 |
+
ATOM 217 N TYR A 25 3.647 -5.591 -0.924 1.00 95.00 N
|
| 218 |
+
ATOM 218 O TYR A 25 3.782 -2.128 -0.505 1.00 94.75 O
|
| 219 |
+
ATOM 219 OH TYR A 25 8.506 0.084 -3.361 1.00 74.22 O
|
| 220 |
+
ATOM 220 C LEU A 26 0.963 -1.730 -0.393 1.00 94.70 C
|
| 221 |
+
ATOM 221 CA LEU A 26 1.393 -2.109 -1.806 1.00 94.96 C
|
| 222 |
+
ATOM 222 CB LEU A 26 0.169 -2.504 -2.637 1.00 94.27 C
|
| 223 |
+
ATOM 223 CD1 LEU A 26 -0.434 -0.225 -3.491 1.00 83.39 C
|
| 224 |
+
ATOM 224 CD2 LEU A 26 -2.162 -2.044 -3.449 1.00 83.01 C
|
| 225 |
+
ATOM 225 CG LEU A 26 -0.941 -1.457 -2.749 1.00 90.94 C
|
| 226 |
+
ATOM 226 N LEU A 26 2.365 -3.197 -1.780 1.00 94.88 N
|
| 227 |
+
ATOM 227 O LEU A 26 0.924 -0.547 -0.048 1.00 93.98 O
|
| 228 |
+
ATOM 228 C TYR A 27 1.358 -1.829 2.571 1.00 93.66 C
|
| 229 |
+
ATOM 229 CA TYR A 27 0.226 -2.454 1.763 1.00 93.84 C
|
| 230 |
+
ATOM 230 CB TYR A 27 -0.255 -3.738 2.445 1.00 93.00 C
|
| 231 |
+
ATOM 231 CD1 TYR A 27 -2.736 -3.427 2.085 1.00 86.15 C
|
| 232 |
+
ATOM 232 CD2 TYR A 27 -1.733 -5.469 1.358 1.00 85.85 C
|
| 233 |
+
ATOM 233 CE1 TYR A 27 -3.975 -3.867 1.634 1.00 85.64 C
|
| 234 |
+
ATOM 234 CE2 TYR A 27 -2.967 -5.921 0.903 1.00 85.91 C
|
| 235 |
+
ATOM 235 CG TYR A 27 -1.598 -4.220 1.953 1.00 90.36 C
|
| 236 |
+
ATOM 236 CZ TYR A 27 -4.082 -5.114 1.046 1.00 83.47 C
|
| 237 |
+
ATOM 237 N TYR A 27 0.652 -2.730 0.395 1.00 93.76 N
|
| 238 |
+
ATOM 238 O TYR A 27 1.121 -0.954 3.407 1.00 93.01 O
|
| 239 |
+
ATOM 239 OH TYR A 27 -5.307 -5.555 0.598 1.00 78.09 O
|
| 240 |
+
ATOM 240 C ASP A 28 3.938 -0.257 2.583 1.00 95.09 C
|
| 241 |
+
ATOM 241 CA ASP A 28 3.742 -1.722 2.965 1.00 94.98 C
|
| 242 |
+
ATOM 242 CB ASP A 28 5.006 -2.522 2.643 1.00 94.10 C
|
| 243 |
+
ATOM 243 CG ASP A 28 5.040 -3.878 3.329 1.00 88.96 C
|
| 244 |
+
ATOM 244 N ASP A 28 2.586 -2.293 2.282 1.00 94.90 N
|
| 245 |
+
ATOM 245 O ASP A 28 4.265 0.575 3.433 1.00 94.73 O
|
| 246 |
+
ATOM 246 OD1 ASP A 28 4.259 -4.101 4.278 1.00 82.58 O
|
| 247 |
+
ATOM 247 OD2 ASP A 28 5.857 -4.728 2.915 1.00 85.33 O
|
| 248 |
+
ATOM 248 C VAL A 29 2.814 2.278 1.564 1.00 95.05 C
|
| 249 |
+
ATOM 249 CA VAL A 29 3.836 1.387 0.862 1.00 95.27 C
|
| 250 |
+
ATOM 250 CB VAL A 29 3.650 1.467 -0.670 1.00 94.60 C
|
| 251 |
+
ATOM 251 CG1 VAL A 29 3.519 2.920 -1.123 1.00 87.69 C
|
| 252 |
+
ATOM 252 CG2 VAL A 29 4.814 0.784 -1.384 1.00 86.76 C
|
| 253 |
+
ATOM 253 N VAL A 29 3.711 0.016 1.347 1.00 95.26 N
|
| 254 |
+
ATOM 254 O VAL A 29 3.147 3.377 2.015 1.00 94.39 O
|
| 255 |
+
ATOM 255 C LEU A 30 0.853 2.801 3.835 1.00 93.71 C
|
| 256 |
+
ATOM 256 CA LEU A 30 0.543 2.615 2.354 1.00 94.21 C
|
| 257 |
+
ATOM 257 CB LEU A 30 -0.813 1.925 2.186 1.00 93.56 C
|
| 258 |
+
ATOM 258 CD1 LEU A 30 -2.687 1.110 0.733 1.00 87.91 C
|
| 259 |
+
ATOM 259 CD2 LEU A 30 -1.725 3.399 0.370 1.00 87.61 C
|
| 260 |
+
ATOM 260 CG LEU A 30 -1.424 1.963 0.784 1.00 91.62 C
|
| 261 |
+
ATOM 261 N LEU A 30 1.593 1.844 1.696 1.00 94.21 N
|
| 262 |
+
ATOM 262 O LEU A 30 0.636 3.881 4.389 1.00 92.74 O
|
| 263 |
+
ATOM 263 C ARG A 31 2.857 2.826 6.098 1.00 93.71 C
|
| 264 |
+
ATOM 264 CA ARG A 31 1.722 1.825 5.902 1.00 93.63 C
|
| 265 |
+
ATOM 265 CB ARG A 31 2.133 0.456 6.448 1.00 92.12 C
|
| 266 |
+
ATOM 266 CD ARG A 31 1.397 -1.691 7.542 1.00 79.11 C
|
| 267 |
+
ATOM 267 CG ARG A 31 0.959 -0.458 6.763 1.00 83.14 C
|
| 268 |
+
ATOM 268 CZ ARG A 31 1.812 -3.634 6.070 1.00 69.82 C
|
| 269 |
+
ATOM 269 N ARG A 31 1.348 1.725 4.495 1.00 93.68 N
|
| 270 |
+
ATOM 270 NE ARG A 31 2.243 -2.566 6.735 1.00 74.03 N
|
| 271 |
+
ATOM 271 NH1 ARG A 31 0.531 -3.982 6.102 1.00 57.30 N
|
| 272 |
+
ATOM 272 NH2 ARG A 31 2.669 -4.361 5.367 1.00 52.60 N
|
| 273 |
+
ATOM 273 O ARG A 31 2.830 3.626 7.035 1.00 93.11 O
|
| 274 |
+
ATOM 274 C MET A 32 4.455 5.150 5.113 1.00 95.12 C
|
| 275 |
+
ATOM 275 CA MET A 32 4.936 3.713 5.283 1.00 95.11 C
|
| 276 |
+
ATOM 276 CB MET A 32 5.986 3.384 4.221 1.00 93.49 C
|
| 277 |
+
ATOM 277 CE MET A 32 8.653 2.181 5.771 1.00 64.19 C
|
| 278 |
+
ATOM 278 CG MET A 32 7.277 4.175 4.370 1.00 78.74 C
|
| 279 |
+
ATOM 279 N MET A 32 3.818 2.777 5.208 1.00 95.11 N
|
| 280 |
+
ATOM 280 O MET A 32 4.914 6.051 5.819 1.00 94.48 O
|
| 281 |
+
ATOM 281 SD MET A 32 8.092 3.892 5.990 1.00 66.37 S
|
| 282 |
+
ATOM 282 C TYR A 33 2.351 7.138 5.294 1.00 94.26 C
|
| 283 |
+
ATOM 283 CA TYR A 33 3.027 6.640 4.022 1.00 94.80 C
|
| 284 |
+
ATOM 284 CB TYR A 33 2.020 6.630 2.867 1.00 94.41 C
|
| 285 |
+
ATOM 285 CD1 TYR A 33 1.845 9.087 2.310 1.00 90.04 C
|
| 286 |
+
ATOM 286 CD2 TYR A 33 -0.125 7.947 3.039 1.00 89.77 C
|
| 287 |
+
ATOM 287 CE1 TYR A 33 1.123 10.270 2.190 1.00 90.11 C
|
| 288 |
+
ATOM 288 CE2 TYR A 33 -0.856 9.124 2.922 1.00 90.27 C
|
| 289 |
+
ATOM 289 CG TYR A 33 1.232 7.910 2.736 1.00 93.18 C
|
| 290 |
+
ATOM 290 CZ TYR A 33 -0.224 10.279 2.497 1.00 89.32 C
|
| 291 |
+
ATOM 291 N TYR A 33 3.596 5.311 4.218 1.00 94.70 N
|
| 292 |
+
ATOM 292 O TYR A 33 2.499 8.304 5.668 1.00 93.24 O
|
| 293 |
+
ATOM 293 OH TYR A 33 -0.943 11.447 2.380 1.00 85.84 O
|
| 294 |
+
ATOM 294 C HIS A 34 1.933 7.169 8.204 1.00 91.92 C
|
| 295 |
+
ATOM 295 CA HIS A 34 0.942 6.715 7.139 1.00 92.17 C
|
| 296 |
+
ATOM 296 CB HIS A 34 0.089 5.561 7.672 1.00 89.92 C
|
| 297 |
+
ATOM 297 CD2 HIS A 34 -1.680 4.514 6.091 1.00 67.49 C
|
| 298 |
+
ATOM 298 CE1 HIS A 34 -3.308 5.935 6.459 1.00 65.53 C
|
| 299 |
+
ATOM 299 CG HIS A 34 -1.233 5.425 6.987 1.00 77.90 C
|
| 300 |
+
ATOM 300 N HIS A 34 1.629 6.317 5.915 1.00 92.55 N
|
| 301 |
+
ATOM 301 ND1 HIS A 34 -2.274 6.303 7.198 1.00 62.65 N
|
| 302 |
+
ATOM 302 NE2 HIS A 34 -2.973 4.853 5.778 1.00 62.27 N
|
| 303 |
+
ATOM 303 O HIS A 34 1.622 8.042 9.017 1.00 90.46 O
|
| 304 |
+
ATOM 304 C GLN A 35 4.921 8.382 8.653 1.00 92.91 C
|
| 305 |
+
ATOM 305 CA GLN A 35 4.198 7.104 9.068 1.00 92.85 C
|
| 306 |
+
ATOM 306 CB GLN A 35 5.203 5.964 9.234 1.00 91.14 C
|
| 307 |
+
ATOM 307 CD GLN A 35 5.585 3.548 9.891 1.00 77.78 C
|
| 308 |
+
ATOM 308 CG GLN A 35 4.614 4.715 9.876 1.00 82.03 C
|
| 309 |
+
ATOM 309 N GLN A 35 3.168 6.744 8.099 1.00 92.82 N
|
| 310 |
+
ATOM 310 NE2 GLN A 35 5.246 2.503 10.637 1.00 71.02 N
|
| 311 |
+
ATOM 311 O GLN A 35 5.240 9.223 9.496 1.00 92.17 O
|
| 312 |
+
ATOM 312 OE1 GLN A 35 6.631 3.586 9.235 1.00 76.32 O
|
| 313 |
+
ATOM 313 C THR A 36 5.160 10.838 6.455 1.00 93.76 C
|
| 314 |
+
ATOM 314 CA THR A 36 5.987 9.647 6.932 1.00 94.24 C
|
| 315 |
+
ATOM 315 CB THR A 36 6.903 9.166 5.792 1.00 93.21 C
|
| 316 |
+
ATOM 316 CG2 THR A 36 7.781 8.004 6.245 1.00 86.19 C
|
| 317 |
+
ATOM 317 N THR A 36 5.121 8.572 7.404 1.00 94.47 N
|
| 318 |
+
ATOM 318 O THR A 36 5.654 11.967 6.416 1.00 92.46 O
|
| 319 |
+
ATOM 319 OG1 THR A 36 6.097 8.738 4.687 1.00 85.58 O
|
| 320 |
+
ATOM 320 C MET A 37 3.640 12.117 4.167 1.00 93.05 C
|
| 321 |
+
ATOM 321 CA MET A 37 3.029 11.453 5.396 1.00 93.99 C
|
| 322 |
+
ATOM 322 CB MET A 37 2.683 12.512 6.444 1.00 91.74 C
|
| 323 |
+
ATOM 323 CE MET A 37 -0.215 10.703 8.896 1.00 72.49 C
|
| 324 |
+
ATOM 324 CG MET A 37 1.965 11.956 7.663 1.00 82.83 C
|
| 325 |
+
ATOM 325 N MET A 37 3.937 10.456 5.956 1.00 93.93 N
|
| 326 |
+
ATOM 326 O MET A 37 3.410 13.301 3.916 1.00 90.36 O
|
| 327 |
+
ATOM 327 SD MET A 37 0.313 11.269 7.254 1.00 72.28 S
|
| 328 |
+
ATOM 328 C ASP A 38 4.359 11.437 0.967 1.00 95.64 C
|
| 329 |
+
ATOM 329 CA ASP A 38 5.088 11.952 2.206 1.00 95.51 C
|
| 330 |
+
ATOM 330 CB ASP A 38 6.562 11.546 2.156 1.00 94.75 C
|
| 331 |
+
ATOM 331 CG ASP A 38 7.346 12.289 1.089 1.00 91.48 C
|
| 332 |
+
ATOM 332 N ASP A 38 4.462 11.456 3.428 1.00 95.34 N
|
| 333 |
+
ATOM 333 O ASP A 38 4.501 10.270 0.597 1.00 95.31 O
|
| 334 |
+
ATOM 334 OD1 ASP A 38 6.793 12.554 -0.001 1.00 88.29 O
|
| 335 |
+
ATOM 335 OD2 ASP A 38 8.528 12.611 1.338 1.00 88.02 O
|
| 336 |
+
ATOM 336 C VAL A 39 3.621 11.641 -2.020 1.00 95.31 C
|
| 337 |
+
ATOM 337 CA VAL A 39 2.778 11.987 -0.795 1.00 95.43 C
|
| 338 |
+
ATOM 338 CB VAL A 39 1.789 13.125 -1.133 1.00 94.23 C
|
| 339 |
+
ATOM 339 CG1 VAL A 39 0.955 12.769 -2.362 1.00 80.01 C
|
| 340 |
+
ATOM 340 CG2 VAL A 39 0.885 13.418 0.063 1.00 79.97 C
|
| 341 |
+
ATOM 341 N VAL A 39 3.649 12.346 0.319 1.00 95.22 N
|
| 342 |
+
ATOM 342 O VAL A 39 3.293 10.715 -2.766 1.00 94.73 O
|
| 343 |
+
ATOM 343 C ALA A 40 6.160 10.748 -3.367 1.00 95.69 C
|
| 344 |
+
ATOM 344 CA ALA A 40 5.543 12.143 -3.425 1.00 95.63 C
|
| 345 |
+
ATOM 345 CB ALA A 40 6.638 13.202 -3.521 1.00 94.68 C
|
| 346 |
+
ATOM 346 N ALA A 40 4.695 12.390 -2.263 1.00 95.63 N
|
| 347 |
+
ATOM 347 O ALA A 40 6.206 10.040 -4.376 1.00 95.33 O
|
| 348 |
+
ATOM 348 C VAL A 41 6.123 7.987 -2.185 1.00 95.81 C
|
| 349 |
+
ATOM 349 CA VAL A 41 7.209 9.045 -2.011 1.00 95.77 C
|
| 350 |
+
ATOM 350 CB VAL A 41 7.879 8.899 -0.626 1.00 95.12 C
|
| 351 |
+
ATOM 351 CG1 VAL A 41 8.297 7.451 -0.379 1.00 90.87 C
|
| 352 |
+
ATOM 352 CG2 VAL A 41 9.082 9.833 -0.516 1.00 90.40 C
|
| 353 |
+
ATOM 353 N VAL A 41 6.638 10.375 -2.193 1.00 95.72 N
|
| 354 |
+
ATOM 354 O VAL A 41 6.346 6.956 -2.824 1.00 95.48 O
|
| 355 |
+
ATOM 355 C LEU A 42 3.572 7.079 -3.265 1.00 95.68 C
|
| 356 |
+
ATOM 356 CA LEU A 42 3.858 7.333 -1.789 1.00 95.73 C
|
| 357 |
+
ATOM 357 CB LEU A 42 2.609 7.894 -1.105 1.00 95.31 C
|
| 358 |
+
ATOM 358 CD1 LEU A 42 1.393 5.730 -0.749 1.00 90.18 C
|
| 359 |
+
ATOM 359 CD2 LEU A 42 0.123 7.895 -0.754 1.00 89.85 C
|
| 360 |
+
ATOM 360 CG LEU A 42 1.305 7.131 -1.343 1.00 93.65 C
|
| 361 |
+
ATOM 361 N LEU A 42 4.984 8.246 -1.626 1.00 95.63 N
|
| 362 |
+
ATOM 362 O LEU A 42 3.539 5.927 -3.707 1.00 95.29 O
|
| 363 |
+
ATOM 363 C VAL A 43 4.091 7.337 -6.235 1.00 95.50 C
|
| 364 |
+
ATOM 364 CA VAL A 43 2.968 7.998 -5.437 1.00 95.69 C
|
| 365 |
+
ATOM 365 CB VAL A 43 2.594 9.357 -6.069 1.00 95.17 C
|
| 366 |
+
ATOM 366 CG1 VAL A 43 2.353 9.206 -7.570 1.00 92.25 C
|
| 367 |
+
ATOM 367 CG2 VAL A 43 1.361 9.942 -5.384 1.00 91.90 C
|
| 368 |
+
ATOM 368 N VAL A 43 3.373 8.148 -4.044 1.00 95.67 N
|
| 369 |
+
ATOM 369 O VAL A 43 3.836 6.489 -7.093 1.00 94.96 O
|
| 370 |
+
ATOM 370 C GLY A 44 6.473 5.562 -6.373 1.00 95.37 C
|
| 371 |
+
ATOM 371 CA GLY A 44 6.469 7.064 -6.583 1.00 95.42 C
|
| 372 |
+
ATOM 372 N GLY A 44 5.338 7.725 -5.953 1.00 95.50 N
|
| 373 |
+
ATOM 373 O GLY A 44 6.682 4.797 -7.317 1.00 94.89 O
|
| 374 |
+
ATOM 374 C ASP A 45 5.004 3.033 -5.375 1.00 95.57 C
|
| 375 |
+
ATOM 375 CA ASP A 45 6.225 3.733 -4.783 1.00 95.59 C
|
| 376 |
+
ATOM 376 CB ASP A 45 6.261 3.535 -3.267 1.00 95.01 C
|
| 377 |
+
ATOM 377 CG ASP A 45 7.602 3.898 -2.653 1.00 91.86 C
|
| 378 |
+
ATOM 378 N ASP A 45 6.228 5.155 -5.114 1.00 95.55 N
|
| 379 |
+
ATOM 379 O ASP A 45 5.099 1.897 -5.842 1.00 95.15 O
|
| 380 |
+
ATOM 380 OD1 ASP A 45 8.611 3.962 -3.387 1.00 87.26 O
|
| 381 |
+
ATOM 381 OD2 ASP A 45 7.649 4.120 -1.424 1.00 88.78 O
|
| 382 |
+
ATOM 382 C LEU A 46 2.869 2.802 -7.442 1.00 95.20 C
|
| 383 |
+
ATOM 383 CA LEU A 46 2.666 3.114 -5.963 1.00 95.50 C
|
| 384 |
+
ATOM 384 CB LEU A 46 1.475 4.060 -5.789 1.00 95.06 C
|
| 385 |
+
ATOM 385 CD1 LEU A 46 -0.230 5.201 -4.346 1.00 89.68 C
|
| 386 |
+
ATOM 386 CD2 LEU A 46 0.484 2.851 -3.825 1.00 89.35 C
|
| 387 |
+
ATOM 387 CG LEU A 46 0.927 4.206 -4.368 1.00 93.45 C
|
| 388 |
+
ATOM 388 N LEU A 46 3.871 3.697 -5.383 1.00 95.39 N
|
| 389 |
+
ATOM 389 O LEU A 46 2.369 1.793 -7.943 1.00 94.58 O
|
| 390 |
+
ATOM 390 C LYS A 47 4.596 2.211 -9.852 1.00 94.82 C
|
| 391 |
+
ATOM 391 CA LYS A 47 3.806 3.485 -9.570 1.00 95.13 C
|
| 392 |
+
ATOM 392 CB LYS A 47 4.539 4.696 -10.147 1.00 94.41 C
|
| 393 |
+
ATOM 393 CD LYS A 47 4.466 7.118 -10.829 1.00 88.53 C
|
| 394 |
+
ATOM 394 CE LYS A 47 3.591 8.352 -11.000 1.00 83.30 C
|
| 395 |
+
ATOM 395 CG LYS A 47 3.672 5.938 -10.284 1.00 91.29 C
|
| 396 |
+
ATOM 396 N LYS A 47 3.580 3.658 -8.137 1.00 95.28 N
|
| 397 |
+
ATOM 397 NZ LYS A 47 4.380 9.532 -11.464 1.00 77.98 N
|
| 398 |
+
ATOM 398 O LYS A 47 4.492 1.637 -10.937 1.00 94.03 O
|
| 399 |
+
ATOM 399 C LEU A 48 5.123 -0.689 -9.043 1.00 94.02 C
|
| 400 |
+
ATOM 400 CA LEU A 48 6.052 0.521 -9.030 1.00 94.37 C
|
| 401 |
+
ATOM 401 CB LEU A 48 7.092 0.367 -7.918 1.00 93.53 C
|
| 402 |
+
ATOM 402 CD1 LEU A 48 9.105 1.195 -6.674 1.00 84.46 C
|
| 403 |
+
ATOM 403 CD2 LEU A 48 9.054 1.291 -9.181 1.00 83.96 C
|
| 404 |
+
ATOM 404 CG LEU A 48 8.227 1.393 -7.905 1.00 89.69 C
|
| 405 |
+
ATOM 405 N LEU A 48 5.295 1.756 -8.855 1.00 94.57 N
|
| 406 |
+
ATOM 406 O LEU A 48 5.440 -1.714 -9.650 1.00 93.05 O
|
| 407 |
+
ATOM 407 C VAL A 49 1.928 -1.462 -9.285 1.00 93.52 C
|
| 408 |
+
ATOM 408 CA VAL A 49 3.063 -1.649 -8.281 1.00 93.98 C
|
| 409 |
+
ATOM 409 CB VAL A 49 2.493 -1.787 -6.851 1.00 92.74 C
|
| 410 |
+
ATOM 410 CG1 VAL A 49 1.488 -2.935 -6.778 1.00 79.55 C
|
| 411 |
+
ATOM 411 CG2 VAL A 49 3.623 -1.997 -5.845 1.00 77.76 C
|
| 412 |
+
ATOM 412 N VAL A 49 3.999 -0.534 -8.380 1.00 94.18 N
|
| 413 |
+
ATOM 413 O VAL A 49 1.466 -2.427 -9.897 1.00 92.28 O
|
| 414 |
+
ATOM 414 C ILE A 50 1.015 0.548 -11.663 1.00 92.39 C
|
| 415 |
+
ATOM 415 CA ILE A 50 0.417 0.136 -10.320 1.00 93.71 C
|
| 416 |
+
ATOM 416 CB ILE A 50 -0.477 1.267 -9.764 1.00 92.72 C
|
| 417 |
+
ATOM 417 CD1 ILE A 50 -1.679 2.073 -7.649 1.00 85.15 C
|
| 418 |
+
ATOM 418 CG1 ILE A 50 -0.908 0.949 -8.326 1.00 88.46 C
|
| 419 |
+
ATOM 419 CG2 ILE A 50 -1.696 1.485 -10.665 1.00 87.16 C
|
| 420 |
+
ATOM 420 N ILE A 50 1.485 -0.206 -9.387 1.00 93.50 N
|
| 421 |
+
ATOM 421 O ILE A 50 1.099 1.738 -11.975 1.00 89.93 O
|
| 422 |
+
ATOM 422 C ASN A 51 1.666 -0.632 -14.847 1.00 90.93 C
|
| 423 |
+
ATOM 423 CA ASN A 51 2.331 -0.054 -13.601 1.00 91.95 C
|
| 424 |
+
ATOM 424 CB ASN A 51 3.755 -0.595 -13.460 1.00 90.64 C
|
| 425 |
+
ATOM 425 CG ASN A 51 3.790 -2.081 -13.167 1.00 87.12 C
|
| 426 |
+
ATOM 426 N ASN A 51 1.554 -0.338 -12.400 1.00 92.22 N
|
| 427 |
+
ATOM 427 ND2 ASN A 51 4.959 -2.585 -12.793 1.00 83.80 N
|
| 428 |
+
ATOM 428 O ASN A 51 2.270 -0.660 -15.921 1.00 88.70 O
|
| 429 |
+
ATOM 429 OD1 ASN A 51 2.773 -2.772 -13.276 1.00 83.47 O
|
| 430 |
+
ATOM 430 C GLU A 52 -1.609 -0.937 -15.950 1.00 91.13 C
|
| 431 |
+
ATOM 431 CA GLU A 52 -0.281 -1.679 -15.842 1.00 91.03 C
|
| 432 |
+
ATOM 432 CB GLU A 52 -0.529 -3.178 -15.653 1.00 88.78 C
|
| 433 |
+
ATOM 433 CD GLU A 52 0.487 -5.471 -15.252 1.00 74.99 C
|
| 434 |
+
ATOM 434 CG GLU A 52 0.744 -4.007 -15.572 1.00 78.78 C
|
| 435 |
+
ATOM 435 N GLU A 52 0.530 -1.153 -14.748 1.00 91.26 N
|
| 436 |
+
ATOM 436 O GLU A 52 -2.171 -0.507 -14.940 1.00 90.09 O
|
| 437 |
+
ATOM 437 OE1 GLU A 52 -0.694 -5.869 -15.135 1.00 70.62 O
|
| 438 |
+
ATOM 438 OE2 GLU A 52 1.476 -6.226 -15.114 1.00 67.44 O
|
| 439 |
+
ATOM 439 C PRO A 53 -4.547 -0.787 -16.593 1.00 91.46 C
|
| 440 |
+
ATOM 440 CA PRO A 53 -3.404 -0.187 -17.409 1.00 91.68 C
|
| 441 |
+
ATOM 441 CB PRO A 53 -3.664 -0.346 -18.909 1.00 90.49 C
|
| 442 |
+
ATOM 442 CD PRO A 53 -1.424 -1.227 -18.553 1.00 86.01 C
|
| 443 |
+
ATOM 443 CG PRO A 53 -2.306 -0.488 -19.519 1.00 87.32 C
|
| 444 |
+
ATOM 444 N PRO A 53 -2.135 -0.891 -17.209 1.00 91.61 N
|
| 445 |
+
ATOM 445 O PRO A 53 -5.403 -0.054 -16.092 1.00 90.54 O
|
| 446 |
+
ATOM 446 C SER A 54 -5.629 -2.321 -14.172 1.00 91.64 C
|
| 447 |
+
ATOM 447 CA SER A 54 -5.655 -2.690 -15.651 1.00 91.84 C
|
| 448 |
+
ATOM 448 CB SER A 54 -5.558 -4.208 -15.808 1.00 90.66 C
|
| 449 |
+
ATOM 449 N SER A 54 -4.577 -2.030 -16.381 1.00 91.80 N
|
| 450 |
+
ATOM 450 O SER A 54 -6.633 -2.465 -13.472 1.00 90.55 O
|
| 451 |
+
ATOM 451 OG SER A 54 -4.325 -4.689 -15.298 1.00 82.59 O
|
| 452 |
+
ATOM 452 C ARG A 55 -4.540 -0.091 -11.914 1.00 93.55 C
|
| 453 |
+
ATOM 453 CA ARG A 55 -4.364 -1.575 -12.219 1.00 93.56 C
|
| 454 |
+
ATOM 454 CB ARG A 55 -3.000 -2.055 -11.719 1.00 92.58 C
|
| 455 |
+
ATOM 455 CD ARG A 55 -1.450 -3.988 -11.266 1.00 84.61 C
|
| 456 |
+
ATOM 456 CG ARG A 55 -2.806 -3.561 -11.808 1.00 88.85 C
|
| 457 |
+
ATOM 457 CZ ARG A 55 -0.019 -6.003 -11.338 1.00 81.48 C
|
| 458 |
+
ATOM 458 N ARG A 55 -4.509 -1.838 -13.647 1.00 93.17 N
|
| 459 |
+
ATOM 459 NE ARG A 55 -1.195 -5.405 -11.506 1.00 81.94 N
|
| 460 |
+
ATOM 460 NH1 ARG A 55 1.039 -5.314 -10.925 1.00 63.55 N
|
| 461 |
+
ATOM 461 NH2 ARG A 55 0.102 -7.299 -11.585 1.00 60.89 N
|
| 462 |
+
ATOM 462 O ARG A 55 -4.536 0.313 -10.750 1.00 92.84 O
|
| 463 |
+
ATOM 463 C LEU A 56 -5.907 2.603 -11.929 1.00 93.69 C
|
| 464 |
+
ATOM 464 CA LEU A 56 -4.727 2.233 -12.820 1.00 93.78 C
|
| 465 |
+
ATOM 465 CB LEU A 56 -4.877 2.903 -14.190 1.00 92.75 C
|
| 466 |
+
ATOM 466 CD1 LEU A 56 -3.949 3.564 -16.422 1.00 81.70 C
|
| 467 |
+
ATOM 467 CD2 LEU A 56 -2.465 3.565 -14.399 1.00 81.60 C
|
| 468 |
+
ATOM 468 CG LEU A 56 -3.642 2.886 -15.092 1.00 88.33 C
|
| 469 |
+
ATOM 469 N LEU A 56 -4.620 0.786 -12.969 1.00 93.68 N
|
| 470 |
+
ATOM 470 O LEU A 56 -5.837 3.570 -11.167 1.00 93.02 O
|
| 471 |
+
ATOM 471 C PRO A 57 -7.772 2.109 -9.557 1.00 93.01 C
|
| 472 |
+
ATOM 472 CA PRO A 57 -8.146 2.173 -11.036 1.00 92.92 C
|
| 473 |
+
ATOM 473 CB PRO A 57 -9.203 1.119 -11.378 1.00 92.22 C
|
| 474 |
+
ATOM 474 CD PRO A 57 -7.402 0.759 -12.973 1.00 89.98 C
|
| 475 |
+
ATOM 475 CG PRO A 57 -8.891 0.707 -12.780 1.00 90.73 C
|
| 476 |
+
ATOM 476 N PRO A 57 -7.029 1.830 -11.919 1.00 92.77 N
|
| 477 |
+
ATOM 477 O PRO A 57 -8.498 2.633 -8.710 1.00 92.50 O
|
| 478 |
+
ATOM 478 C LEU A 58 -5.838 2.823 -7.348 1.00 94.26 C
|
| 479 |
+
ATOM 479 CA LEU A 58 -6.210 1.437 -7.866 1.00 94.18 C
|
| 480 |
+
ATOM 480 CB LEU A 58 -5.020 0.486 -7.712 1.00 93.52 C
|
| 481 |
+
ATOM 481 CD1 LEU A 58 -4.046 -1.823 -7.759 1.00 85.98 C
|
| 482 |
+
ATOM 482 CD2 LEU A 58 -6.242 -1.414 -6.618 1.00 85.79 C
|
| 483 |
+
ATOM 483 CG LEU A 58 -5.335 -1.009 -7.774 1.00 91.12 C
|
| 484 |
+
ATOM 484 N LEU A 58 -6.637 1.501 -9.260 1.00 93.92 N
|
| 485 |
+
ATOM 485 O LEU A 58 -5.950 3.093 -6.150 1.00 93.85 O
|
| 486 |
+
ATOM 486 C PHE A 59 -6.356 5.711 -7.216 1.00 94.32 C
|
| 487 |
+
ATOM 487 CA PHE A 59 -5.090 5.062 -7.762 1.00 94.65 C
|
| 488 |
+
ATOM 488 CB PHE A 59 -4.526 5.899 -8.915 1.00 94.18 C
|
| 489 |
+
ATOM 489 CD1 PHE A 59 -2.086 5.885 -8.306 1.00 91.13 C
|
| 490 |
+
ATOM 490 CD2 PHE A 59 -2.728 5.050 -10.452 1.00 90.86 C
|
| 491 |
+
ATOM 491 CE1 PHE A 59 -0.750 5.615 -8.596 1.00 90.23 C
|
| 492 |
+
ATOM 492 CE2 PHE A 59 -1.396 4.777 -10.749 1.00 90.56 C
|
| 493 |
+
ATOM 493 CG PHE A 59 -3.085 5.606 -9.230 1.00 93.19 C
|
| 494 |
+
ATOM 494 CZ PHE A 59 -0.409 5.061 -9.819 1.00 89.62 C
|
| 495 |
+
ATOM 495 N PHE A 59 -5.355 3.697 -8.201 1.00 94.50 N
|
| 496 |
+
ATOM 496 O PHE A 59 -6.321 6.383 -6.184 1.00 93.67 O
|
| 497 |
+
ATOM 497 C ASP A 60 -9.245 5.330 -6.167 1.00 93.13 C
|
| 498 |
+
ATOM 498 CA ASP A 60 -8.783 6.007 -7.455 1.00 93.19 C
|
| 499 |
+
ATOM 499 CB ASP A 60 -9.846 5.846 -8.545 1.00 92.11 C
|
| 500 |
+
ATOM 500 CG ASP A 60 -9.624 6.769 -9.730 1.00 87.25 C
|
| 501 |
+
ATOM 501 N ASP A 60 -7.504 5.466 -7.904 1.00 93.32 N
|
| 502 |
+
ATOM 502 O ASP A 60 -9.858 5.968 -5.309 1.00 92.43 O
|
| 503 |
+
ATOM 503 OD1 ASP A 60 -8.919 7.791 -9.584 1.00 81.80 O
|
| 504 |
+
ATOM 504 OD2 ASP A 60 -10.162 6.474 -10.819 1.00 84.34 O
|
| 505 |
+
ATOM 505 C ALA A 61 -8.541 3.771 -3.627 1.00 93.10 C
|
| 506 |
+
ATOM 506 CA ALA A 61 -9.325 3.327 -4.860 1.00 93.17 C
|
| 507 |
+
ATOM 507 CB ALA A 61 -9.141 1.829 -5.092 1.00 92.45 C
|
| 508 |
+
ATOM 508 N ALA A 61 -8.914 4.080 -6.041 1.00 93.08 N
|
| 509 |
+
ATOM 509 O ALA A 61 -9.045 3.699 -2.504 1.00 92.46 O
|
| 510 |
+
ATOM 510 C ILE A 62 -6.816 6.062 -2.290 1.00 93.68 C
|
| 511 |
+
ATOM 511 CA ILE A 62 -6.489 4.639 -2.738 1.00 93.84 C
|
| 512 |
+
ATOM 512 CB ILE A 62 -5.005 4.537 -3.157 1.00 93.25 C
|
| 513 |
+
ATOM 513 CD1 ILE A 62 -3.262 2.872 -4.026 1.00 87.58 C
|
| 514 |
+
ATOM 514 CG1 ILE A 62 -4.595 3.068 -3.317 1.00 90.33 C
|
| 515 |
+
ATOM 515 CG2 ILE A 62 -4.107 5.248 -2.141 1.00 89.79 C
|
| 516 |
+
ATOM 516 N ILE A 62 -7.378 4.247 -3.826 1.00 93.73 N
|
| 517 |
+
ATOM 517 O ILE A 62 -6.592 6.422 -1.132 1.00 93.02 O
|
| 518 |
+
ATOM 518 C ARG A 63 -8.352 8.561 -1.639 1.00 93.12 C
|
| 519 |
+
ATOM 519 CA ARG A 63 -7.570 8.317 -2.924 1.00 93.46 C
|
| 520 |
+
ATOM 520 CB ARG A 63 -8.293 8.963 -4.108 1.00 92.52 C
|
| 521 |
+
ATOM 521 CD ARG A 63 -9.127 11.066 -5.213 1.00 86.60 C
|
| 522 |
+
ATOM 522 CG ARG A 63 -8.368 10.479 -4.032 1.00 89.19 C
|
| 523 |
+
ATOM 523 CZ ARG A 63 -9.938 13.297 -4.520 1.00 80.41 C
|
| 524 |
+
ATOM 524 N ARG A 63 -7.377 6.890 -3.157 1.00 93.52 N
|
| 525 |
+
ATOM 525 NE ARG A 63 -9.096 12.526 -5.203 1.00 82.87 N
|
| 526 |
+
ATOM 526 NH1 ARG A 63 -10.896 12.760 -3.775 1.00 67.03 N
|
| 527 |
+
ATOM 527 NH2 ARG A 63 -9.819 14.615 -4.582 1.00 65.55 N
|
| 528 |
+
ATOM 528 O ARG A 63 -7.988 9.426 -0.838 1.00 92.22 O
|
| 529 |
+
ATOM 529 C PRO A 64 -9.423 7.662 1.119 1.00 90.85 C
|
| 530 |
+
ATOM 530 CA PRO A 64 -10.202 8.038 -0.139 1.00 91.15 C
|
| 531 |
+
ATOM 531 CB PRO A 64 -11.446 7.158 -0.294 1.00 90.37 C
|
| 532 |
+
ATOM 532 CD PRO A 64 -10.127 6.904 -2.322 1.00 88.18 C
|
| 533 |
+
ATOM 533 CG PRO A 64 -11.516 6.851 -1.755 1.00 88.92 C
|
| 534 |
+
ATOM 534 N PRO A 64 -9.449 7.777 -1.370 1.00 91.39 N
|
| 535 |
+
ATOM 535 O PRO A 64 -9.823 8.024 2.228 1.00 89.76 O
|
| 536 |
+
ATOM 536 C LEU A 65 -6.518 7.689 2.420 1.00 90.43 C
|
| 537 |
+
ATOM 537 CA LEU A 65 -7.481 6.569 2.042 1.00 90.73 C
|
| 538 |
+
ATOM 538 CB LEU A 65 -6.700 5.290 1.734 1.00 89.79 C
|
| 539 |
+
ATOM 539 CD1 LEU A 65 -6.632 2.881 1.039 1.00 82.58 C
|
| 540 |
+
ATOM 540 CD2 LEU A 65 -8.319 3.650 2.730 1.00 82.72 C
|
| 541 |
+
ATOM 541 CG LEU A 65 -7.530 4.031 1.481 1.00 86.78 C
|
| 542 |
+
ATOM 542 N LEU A 65 -8.302 6.954 0.898 1.00 90.71 N
|
| 543 |
+
ATOM 543 O LEU A 65 -5.887 7.640 3.479 1.00 89.39 O
|
| 544 |
+
ATOM 544 C ILE A 66 -6.056 10.881 2.529 1.00 91.92 C
|
| 545 |
+
ATOM 545 CA ILE A 66 -5.378 9.737 1.778 1.00 92.48 C
|
| 546 |
+
ATOM 546 CB ILE A 66 -4.847 10.232 0.414 1.00 91.36 C
|
| 547 |
+
ATOM 547 CD1 ILE A 66 -3.095 8.366 0.286 1.00 80.57 C
|
| 548 |
+
ATOM 548 CG1 ILE A 66 -4.269 9.062 -0.390 1.00 84.63 C
|
| 549 |
+
ATOM 549 CG2 ILE A 66 -3.800 11.333 0.609 1.00 83.07 C
|
| 550 |
+
ATOM 550 N ILE A 66 -6.315 8.630 1.617 1.00 92.27 N
|
| 551 |
+
ATOM 551 O ILE A 66 -7.163 11.295 2.175 1.00 90.74 O
|
| 552 |
+
ATOM 552 C PRO A 67 -6.331 13.718 3.293 1.00 91.50 C
|
| 553 |
+
ATOM 553 CA PRO A 67 -6.023 12.560 4.238 1.00 91.05 C
|
| 554 |
+
ATOM 554 CB PRO A 67 -4.938 12.951 5.245 1.00 90.02 C
|
| 555 |
+
ATOM 555 CD PRO A 67 -4.155 10.910 4.180 1.00 86.71 C
|
| 556 |
+
ATOM 556 CG PRO A 67 -4.145 11.702 5.455 1.00 87.52 C
|
| 557 |
+
ATOM 557 N PRO A 67 -5.444 11.405 3.549 1.00 90.91 N
|
| 558 |
+
ATOM 558 O PRO A 67 -5.585 13.957 2.339 1.00 91.07 O
|
| 559 |
+
ATOM 559 C LEU A 68 -6.768 16.443 2.423 1.00 92.05 C
|
| 560 |
+
ATOM 560 CA LEU A 68 -7.865 15.443 2.771 1.00 91.76 C
|
| 561 |
+
ATOM 561 CB LEU A 68 -9.024 16.160 3.466 1.00 89.70 C
|
| 562 |
+
ATOM 562 CD1 LEU A 68 -10.438 16.525 1.429 1.00 71.67 C
|
| 563 |
+
ATOM 563 CD2 LEU A 68 -10.820 17.914 3.484 1.00 72.11 C
|
| 564 |
+
ATOM 564 CG LEU A 68 -9.780 17.195 2.631 1.00 80.39 C
|
| 565 |
+
ATOM 565 N LEU A 68 -7.344 14.373 3.617 1.00 91.59 N
|
| 566 |
+
ATOM 566 O LEU A 68 -6.660 16.877 1.274 1.00 91.25 O
|
| 567 |
+
ATOM 567 C LYS A 69 -3.857 17.302 2.128 1.00 93.65 C
|
| 568 |
+
ATOM 568 CA LYS A 69 -4.894 17.767 3.147 1.00 93.60 C
|
| 569 |
+
ATOM 569 CB LYS A 69 -4.211 18.111 4.471 1.00 91.91 C
|
| 570 |
+
ATOM 570 CD LYS A 69 -2.773 17.360 6.396 1.00 77.56 C
|
| 571 |
+
ATOM 571 CE LYS A 69 -1.987 16.207 7.008 1.00 68.64 C
|
| 572 |
+
ATOM 572 CG LYS A 69 -3.420 16.960 5.077 1.00 82.96 C
|
| 573 |
+
ATOM 573 N LYS A 69 -5.924 16.753 3.350 1.00 93.75 N
|
| 574 |
+
ATOM 574 NZ LYS A 69 -1.292 16.616 8.264 1.00 61.97 N
|
| 575 |
+
ATOM 575 O LYS A 69 -3.102 18.112 1.588 1.00 92.53 O
|
| 576 |
+
ATOM 576 C HIS A 70 -3.421 15.150 -0.441 1.00 94.47 C
|
| 577 |
+
ATOM 577 CA HIS A 70 -2.800 15.528 0.900 1.00 94.68 C
|
| 578 |
+
ATOM 578 CB HIS A 70 -2.106 14.312 1.518 1.00 93.91 C
|
| 579 |
+
ATOM 579 CD2 HIS A 70 -0.742 15.833 3.115 1.00 86.63 C
|
| 580 |
+
ATOM 580 CE1 HIS A 70 -0.015 14.281 4.481 1.00 87.61 C
|
| 581 |
+
ATOM 581 CG HIS A 70 -1.231 14.647 2.683 1.00 91.48 C
|
| 582 |
+
ATOM 582 N HIS A 70 -3.803 16.063 1.814 1.00 94.29 N
|
| 583 |
+
ATOM 583 ND1 HIS A 70 -0.759 13.694 3.558 1.00 87.64 N
|
| 584 |
+
ATOM 584 NE2 HIS A 70 0.012 15.579 4.234 1.00 88.44 N
|
| 585 |
+
ATOM 585 O HIS A 70 -2.711 14.769 -1.373 1.00 93.64 O
|
| 586 |
+
ATOM 586 C GLN A 71 -5.110 15.596 -2.933 1.00 93.40 C
|
| 587 |
+
ATOM 587 CA GLN A 71 -5.417 14.746 -1.704 1.00 93.79 C
|
| 588 |
+
ATOM 588 CB GLN A 71 -6.928 14.683 -1.474 1.00 92.25 C
|
| 589 |
+
ATOM 589 CD GLN A 71 -8.869 13.440 -0.428 1.00 82.18 C
|
| 590 |
+
ATOM 590 CG GLN A 71 -7.361 13.571 -0.528 1.00 85.51 C
|
| 591 |
+
ATOM 591 N GLN A 71 -4.740 15.266 -0.521 1.00 93.62 N
|
| 592 |
+
ATOM 592 NE2 GLN A 71 -9.329 12.504 0.397 1.00 78.75 N
|
| 593 |
+
ATOM 593 O GLN A 71 -5.012 15.075 -4.046 1.00 92.34 O
|
| 594 |
+
ATOM 594 OE1 GLN A 71 -9.615 14.174 -1.083 1.00 80.60 O
|
| 595 |
+
ATOM 595 C VAL A 72 -3.274 17.367 -4.410 1.00 94.30 C
|
| 596 |
+
ATOM 596 CA VAL A 72 -4.615 17.784 -3.810 1.00 94.22 C
|
| 597 |
+
ATOM 597 CB VAL A 72 -4.576 19.274 -3.405 1.00 93.09 C
|
| 598 |
+
ATOM 598 CG1 VAL A 72 -4.041 20.133 -4.549 1.00 86.89 C
|
| 599 |
+
ATOM 599 CG2 VAL A 72 -5.966 19.748 -2.981 1.00 86.22 C
|
| 600 |
+
ATOM 600 N VAL A 72 -4.936 16.927 -2.674 1.00 94.28 N
|
| 601 |
+
ATOM 601 O VAL A 72 -3.155 17.203 -5.627 1.00 93.74 O
|
| 602 |
+
ATOM 602 C GLU A 73 -0.993 15.366 -4.696 1.00 95.31 C
|
| 603 |
+
ATOM 603 CA GLU A 73 -0.922 16.756 -4.073 1.00 95.21 C
|
| 604 |
+
ATOM 604 CB GLU A 73 0.082 16.765 -2.918 1.00 94.29 C
|
| 605 |
+
ATOM 605 CD GLU A 73 2.504 16.520 -2.192 1.00 82.66 C
|
| 606 |
+
ATOM 606 CG GLU A 73 1.512 16.460 -3.342 1.00 88.08 C
|
| 607 |
+
ATOM 607 N GLU A 73 -2.236 17.197 -3.615 1.00 95.07 N
|
| 608 |
+
ATOM 608 O GLU A 73 -0.361 15.107 -5.723 1.00 94.89 O
|
| 609 |
+
ATOM 609 OE1 GLU A 73 2.078 16.723 -1.032 1.00 82.19 O
|
| 610 |
+
ATOM 610 OE2 GLU A 73 3.718 16.364 -2.453 1.00 80.43 O
|
| 611 |
+
ATOM 611 C TYR A 74 -2.506 13.175 -6.011 1.00 94.61 C
|
| 612 |
+
ATOM 612 CA TYR A 74 -1.931 13.108 -4.602 1.00 94.92 C
|
| 613 |
+
ATOM 613 CB TYR A 74 -2.863 12.301 -3.694 1.00 94.55 C
|
| 614 |
+
ATOM 614 CD1 TYR A 74 -4.271 10.641 -4.975 1.00 91.84 C
|
| 615 |
+
ATOM 615 CD2 TYR A 74 -2.288 9.855 -3.900 1.00 91.50 C
|
| 616 |
+
ATOM 616 CE1 TYR A 74 -4.537 9.357 -5.440 1.00 91.56 C
|
| 617 |
+
ATOM 617 CE2 TYR A 74 -2.543 8.567 -4.361 1.00 91.90 C
|
| 618 |
+
ATOM 618 CG TYR A 74 -3.145 10.908 -4.199 1.00 93.77 C
|
| 619 |
+
ATOM 619 CZ TYR A 74 -3.667 8.328 -5.129 1.00 90.99 C
|
| 620 |
+
ATOM 620 N TYR A 74 -1.720 14.446 -4.060 1.00 94.68 N
|
| 621 |
+
ATOM 621 O TYR A 74 -2.020 12.497 -6.919 1.00 94.00 O
|
| 622 |
+
ATOM 622 OH TYR A 74 -3.925 7.056 -5.587 1.00 87.04 O
|
| 623 |
+
ATOM 623 C ASP A 75 -3.231 14.723 -8.606 1.00 94.27 C
|
| 624 |
+
ATOM 624 CA ASP A 75 -4.197 14.185 -7.554 1.00 94.78 C
|
| 625 |
+
ATOM 625 CB ASP A 75 -5.414 15.105 -7.436 1.00 93.95 C
|
| 626 |
+
ATOM 626 CG ASP A 75 -6.565 14.471 -6.674 1.00 90.82 C
|
| 627 |
+
ATOM 627 N ASP A 75 -3.537 14.042 -6.260 1.00 94.90 N
|
| 628 |
+
ATOM 628 O ASP A 75 -3.298 14.333 -9.775 1.00 93.30 O
|
| 629 |
+
ATOM 629 OD1 ASP A 75 -6.584 13.232 -6.517 1.00 87.20 O
|
| 630 |
+
ATOM 630 OD2 ASP A 75 -7.461 15.220 -6.227 1.00 87.22 O
|
| 631 |
+
ATOM 631 C GLN A 76 -0.325 15.144 -9.526 1.00 94.36 C
|
| 632 |
+
ATOM 632 CA GLN A 76 -1.391 16.135 -9.069 1.00 94.54 C
|
| 633 |
+
ATOM 633 CB GLN A 76 -0.731 17.354 -8.424 1.00 93.43 C
|
| 634 |
+
ATOM 634 CD GLN A 76 -1.059 19.648 -7.404 1.00 80.39 C
|
| 635 |
+
ATOM 635 CG GLN A 76 -1.676 18.533 -8.226 1.00 86.29 C
|
| 636 |
+
ATOM 636 N GLN A 76 -2.329 15.509 -8.143 1.00 94.72 N
|
| 637 |
+
ATOM 637 NE2 GLN A 76 -1.732 20.793 -7.359 1.00 74.11 N
|
| 638 |
+
ATOM 638 O GLN A 76 0.202 15.258 -10.634 1.00 93.50 O
|
| 639 |
+
ATOM 639 OE1 GLN A 76 0.014 19.482 -6.815 1.00 78.85 O
|
| 640 |
+
ATOM 640 C LEU A 77 0.621 11.986 -9.642 1.00 94.31 C
|
| 641 |
+
ATOM 641 CA LEU A 77 1.059 13.305 -9.018 1.00 94.84 C
|
| 642 |
+
ATOM 642 CB LEU A 77 1.833 13.039 -7.724 1.00 94.33 C
|
| 643 |
+
ATOM 643 CD1 LEU A 77 3.152 13.866 -5.758 1.00 88.88 C
|
| 644 |
+
ATOM 644 CD2 LEU A 77 3.704 14.677 -8.068 1.00 88.73 C
|
| 645 |
+
ATOM 645 CG LEU A 77 2.590 14.228 -7.129 1.00 92.58 C
|
| 646 |
+
ATOM 646 N LEU A 77 -0.090 14.165 -8.757 1.00 94.75 N
|
| 647 |
+
ATOM 647 O LEU A 77 1.444 11.248 -10.188 1.00 93.22 O
|
| 648 |
+
ATOM 648 C THR A 78 -1.484 10.338 -11.518 1.00 91.02 C
|
| 649 |
+
ATOM 649 CA THR A 78 -1.081 10.259 -10.047 1.00 93.23 C
|
| 650 |
+
ATOM 650 CB THR A 78 -2.273 9.754 -9.213 1.00 91.26 C
|
| 651 |
+
ATOM 651 CG2 THR A 78 -1.860 9.496 -7.767 1.00 76.74 C
|
| 652 |
+
ATOM 652 N THR A 78 -0.612 11.556 -9.570 1.00 93.44 N
|
| 653 |
+
ATOM 653 O THR A 78 -2.006 11.359 -11.970 1.00 87.19 O
|
| 654 |
+
ATOM 654 OG1 THR A 78 -3.314 10.739 -9.232 1.00 79.74 O
|
| 655 |
+
ATOM 655 C PRO A 79 -3.184 9.135 -13.714 1.00 82.31 C
|
| 656 |
+
ATOM 656 CA PRO A 79 -1.664 9.229 -13.593 1.00 85.69 C
|
| 657 |
+
ATOM 657 CB PRO A 79 -0.994 7.959 -14.120 1.00 83.02 C
|
| 658 |
+
ATOM 658 CD PRO A 79 -0.413 8.241 -11.776 1.00 80.34 C
|
| 659 |
+
ATOM 659 CG PRO A 79 -0.010 7.579 -13.062 1.00 79.69 C
|
| 660 |
+
ATOM 660 N PRO A 79 -1.211 9.299 -12.201 1.00 87.22 N
|
| 661 |
+
ATOM 661 O PRO A 79 -3.851 8.647 -12.799 1.00 77.37 O
|
| 662 |
+
ATOM 662 C ARG A 80 -5.536 8.655 -16.140 1.00 68.25 C
|
| 663 |
+
ATOM 663 CA ARG A 80 -5.307 9.622 -14.983 1.00 69.81 C
|
| 664 |
+
ATOM 664 CB ARG A 80 -5.914 10.986 -15.312 1.00 64.69 C
|
| 665 |
+
ATOM 665 CD ARG A 80 -6.764 13.189 -14.434 1.00 60.14 C
|
| 666 |
+
ATOM 666 CG ARG A 80 -5.918 11.957 -14.142 1.00 60.46 C
|
| 667 |
+
ATOM 667 CZ ARG A 80 -7.424 15.272 -13.277 1.00 53.73 C
|
| 668 |
+
ATOM 668 N ARG A 80 -3.884 9.752 -14.684 1.00 71.30 N
|
| 669 |
+
ATOM 669 NE ARG A 80 -6.705 14.154 -13.340 1.00 48.33 N
|
| 670 |
+
ATOM 670 NH1 ARG A 80 -8.274 15.589 -14.246 1.00 39.46 N
|
| 671 |
+
ATOM 671 NH2 ARG A 80 -7.292 16.080 -12.235 1.00 36.06 N
|
| 672 |
+
ATOM 672 O ARG A 80 -4.684 8.519 -17.021 1.00 63.71 O
|
| 673 |
+
TER 673 ARG A 80
|
| 674 |
+
END
|
2lsr/2lsr_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
2qbp/2qbp_ligand.mol2
ADDED
|
@@ -0,0 +1,139 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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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 21:12:58 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
2qbp_ligand
|
| 7 |
+
60 63 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 S1 44.5640 14.2390 0.6740 S.3 1 527 -0.0382
|
| 14 |
+
2 C2 44.7660 15.6490 1.7560 C.2 1 527 0.0813
|
| 15 |
+
3 C3 45.6900 15.3960 2.6670 C.2 1 527 0.1014
|
| 16 |
+
4 C4 46.2550 14.0410 2.5740 C.2 1 527 0.0465
|
| 17 |
+
5 C5 45.8210 13.2870 1.5520 C.2 1 527 0.0450
|
| 18 |
+
6 C6 44.0600 16.8790 1.4690 C.2 1 527 0.0555
|
| 19 |
+
7 O7 43.5980 16.8930 0.3080 O.co2 1 527 -0.5699
|
| 20 |
+
8 O8 43.9340 17.8230 2.2800 O.co2 1 527 -0.5699
|
| 21 |
+
9 C9 46.1250 11.9050 1.1290 C.ar 1 527 -0.0166
|
| 22 |
+
10 C10 47.4420 11.3150 1.3100 C.ar 1 527 -0.0362
|
| 23 |
+
11 C11 47.6400 9.9460 0.9420 C.ar 1 527 0.0383
|
| 24 |
+
12 C12 46.5390 9.1680 0.3780 C.ar 1 527 -0.0440
|
| 25 |
+
13 C13 45.2230 9.7500 0.1790 C.ar 1 527 -0.0722
|
| 26 |
+
14 C14 45.0420 11.1270 0.5390 C.ar 1 527 -0.0655
|
| 27 |
+
15 BR19 47.3890 13.4840 3.9420 Br 1 527 -0.0668
|
| 28 |
+
16 O20 45.9800 16.2840 3.6070 O.3 1 527 -0.3141
|
| 29 |
+
17 C21 47.1930 16.9880 3.4380 C.3 1 527 0.1195
|
| 30 |
+
18 C22 47.4320 17.6890 4.7000 C.2 1 527 0.0648
|
| 31 |
+
19 O25 48.5780 18.1510 4.8510 O.co2 1 527 -0.5663
|
| 32 |
+
20 O26 46.5110 17.7930 5.5420 O.co2 1 527 -0.5663
|
| 33 |
+
21 N29 48.9040 9.4960 1.1630 N.pl3 1 527 -0.3201
|
| 34 |
+
22 C30 49.1900 8.1380 1.5130 C.3 1 527 0.0379
|
| 35 |
+
23 C31 50.7090 7.9840 1.5980 C.3 1 527 -0.0135
|
| 36 |
+
24 C32 51.1460 6.6380 2.1280 C.3 1 527 0.0314
|
| 37 |
+
25 N33 50.3910 6.3890 3.3570 N.am 1 527 -0.2365
|
| 38 |
+
26 C34 48.9270 6.4400 3.3730 C.3 1 527 0.0314
|
| 39 |
+
27 C35 48.4990 7.7770 2.8260 C.3 1 527 -0.0135
|
| 40 |
+
28 S46 51.1020 5.4460 4.5910 S.o2 1 527 0.0512
|
| 41 |
+
29 O47 50.2210 5.5670 5.7300 O.2 1 527 -0.1532
|
| 42 |
+
30 O48 52.4790 5.8920 4.6940 O.2 1 527 -0.1532
|
| 43 |
+
31 C49 50.8960 3.7760 3.9330 C.3 1 527 0.1181
|
| 44 |
+
32 C50 51.2570 2.7890 5.0020 C.ar 1 527 -0.0204
|
| 45 |
+
33 C53 52.6630 2.4580 5.1260 C.ar 1 527 -0.0587
|
| 46 |
+
34 C54 53.0480 1.5950 6.2220 C.ar 1 527 -0.0685
|
| 47 |
+
35 C55 52.0250 1.0640 7.1210 C.ar 1 527 -0.0687
|
| 48 |
+
36 C56 50.6230 1.4160 6.9910 C.ar 1 527 -0.0685
|
| 49 |
+
37 C57 50.2150 2.2910 5.9050 C.ar 1 527 -0.0587
|
| 50 |
+
38 H1 48.2585 11.9012 1.7161 H 1 527 0.0516
|
| 51 |
+
39 H2 46.7081 8.1335 0.1020 H 1 527 0.0521
|
| 52 |
+
40 H3 44.4063 9.1644 -0.2273 H 1 527 0.0585
|
| 53 |
+
41 H4 44.0808 11.5985 0.3690 H 1 527 0.0520
|
| 54 |
+
42 H5 47.1048 17.7084 2.6115 H 1 527 0.0780
|
| 55 |
+
43 H6 48.0151 16.2880 3.2281 H 1 527 0.0780
|
| 56 |
+
44 H7 49.6872 10.1592 1.0750 H 1 527 0.1756
|
| 57 |
+
45 H8 48.8087 7.4719 0.7250 H 1 527 0.0548
|
| 58 |
+
46 H9 51.1022 8.7657 2.2645 H 1 527 0.0303
|
| 59 |
+
47 H10 51.1300 8.1155 0.5903 H 1 527 0.0303
|
| 60 |
+
48 H11 52.2244 6.6506 2.3446 H 1 527 0.0479
|
| 61 |
+
49 H12 50.9298 5.8536 1.3878 H 1 527 0.0479
|
| 62 |
+
50 H13 48.5612 6.3246 4.4039 H 1 527 0.0479
|
| 63 |
+
51 H14 48.5190 5.6331 2.7466 H 1 527 0.0479
|
| 64 |
+
52 H15 47.4127 7.7532 2.6546 H 1 527 0.0303
|
| 65 |
+
53 H16 48.7359 8.5514 3.5704 H 1 527 0.0303
|
| 66 |
+
54 H17 51.5552 3.6371 3.0634 H 1 527 0.0682
|
| 67 |
+
55 H18 49.8500 3.6249 3.6281 H 1 527 0.0682
|
| 68 |
+
56 H19 53.3964 2.8415 4.4259 H 1 527 0.0557
|
| 69 |
+
57 H20 54.0911 1.3433 6.3757 H 1 527 0.0599
|
| 70 |
+
58 H21 52.3235 0.3846 7.9112 H 1 527 0.0559
|
| 71 |
+
59 H22 49.8917 1.0322 7.6931 H 1 527 0.0599
|
| 72 |
+
60 H23 49.1756 2.5661 5.7672 H 1 527 0.0557
|
| 73 |
+
@<TRIPOS>BOND
|
| 74 |
+
1 1 2 1
|
| 75 |
+
2 1 5 1
|
| 76 |
+
3 2 3 2
|
| 77 |
+
4 2 6 1
|
| 78 |
+
5 3 4 1
|
| 79 |
+
6 3 16 1
|
| 80 |
+
7 4 5 2
|
| 81 |
+
8 4 15 1
|
| 82 |
+
9 5 9 1
|
| 83 |
+
10 6 7 ar
|
| 84 |
+
11 6 8 ar
|
| 85 |
+
12 9 10 ar
|
| 86 |
+
13 9 14 ar
|
| 87 |
+
14 10 11 ar
|
| 88 |
+
15 11 12 ar
|
| 89 |
+
16 11 21 1
|
| 90 |
+
17 12 13 ar
|
| 91 |
+
18 13 14 ar
|
| 92 |
+
19 16 17 1
|
| 93 |
+
20 17 18 1
|
| 94 |
+
21 18 19 ar
|
| 95 |
+
22 18 20 ar
|
| 96 |
+
23 21 22 1
|
| 97 |
+
24 22 23 1
|
| 98 |
+
25 22 27 1
|
| 99 |
+
26 23 24 1
|
| 100 |
+
27 24 25 1
|
| 101 |
+
28 25 26 1
|
| 102 |
+
29 25 28 am
|
| 103 |
+
30 26 27 1
|
| 104 |
+
31 28 29 2
|
| 105 |
+
32 28 30 2
|
| 106 |
+
33 28 31 1
|
| 107 |
+
34 31 32 1
|
| 108 |
+
35 32 33 ar
|
| 109 |
+
36 32 37 ar
|
| 110 |
+
37 33 34 ar
|
| 111 |
+
38 34 35 ar
|
| 112 |
+
39 35 36 ar
|
| 113 |
+
40 36 37 ar
|
| 114 |
+
41 10 38 1
|
| 115 |
+
42 12 39 1
|
| 116 |
+
43 13 40 1
|
| 117 |
+
44 14 41 1
|
| 118 |
+
45 17 42 1
|
| 119 |
+
46 17 43 1
|
| 120 |
+
47 21 44 1
|
| 121 |
+
48 22 45 1
|
| 122 |
+
49 23 46 1
|
| 123 |
+
50 23 47 1
|
| 124 |
+
51 24 48 1
|
| 125 |
+
52 24 49 1
|
| 126 |
+
53 26 50 1
|
| 127 |
+
54 26 51 1
|
| 128 |
+
55 27 52 1
|
| 129 |
+
56 27 53 1
|
| 130 |
+
57 31 54 1
|
| 131 |
+
58 31 55 1
|
| 132 |
+
59 33 56 1
|
| 133 |
+
60 34 57 1
|
| 134 |
+
61 35 58 1
|
| 135 |
+
62 36 59 1
|
| 136 |
+
63 37 60 1
|
| 137 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 138 |
+
1 527 1
|
| 139 |
+
|
2qbp/2qbp_ligand.sdf
ADDED
|
@@ -0,0 +1,133 @@
|
|
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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 |
+
2qbp_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
62 65 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
44.5640 14.2390 0.6740 S 0 0 0 0 0
|
| 6 |
+
44.7660 15.6490 1.7560 C 0 0 0 0 0
|
| 7 |
+
45.6900 15.3960 2.6670 C 0 0 0 0 0
|
| 8 |
+
46.2550 14.0410 2.5740 C 0 0 0 0 0
|
| 9 |
+
45.8210 13.2870 1.5520 C 0 0 0 0 0
|
| 10 |
+
44.0600 16.8790 1.4690 C 0 0 0 0 0
|
| 11 |
+
43.5980 16.8930 0.3080 O 0 0 0 0 0
|
| 12 |
+
43.9340 17.8230 2.2800 O 0 0 0 0 0
|
| 13 |
+
46.1250 11.9050 1.1290 C 0 0 0 0 0
|
| 14 |
+
47.4420 11.3150 1.3100 C 0 0 0 0 0
|
| 15 |
+
47.6400 9.9460 0.9420 C 0 0 0 0 0
|
| 16 |
+
46.5390 9.1680 0.3780 C 0 0 0 0 0
|
| 17 |
+
45.2230 9.7500 0.1790 C 0 0 0 0 0
|
| 18 |
+
45.0420 11.1270 0.5390 C 0 0 0 0 0
|
| 19 |
+
47.3890 13.4840 3.9420 Br 0 0 0 0 0
|
| 20 |
+
45.9800 16.2840 3.6070 O 0 0 0 0 0
|
| 21 |
+
47.1930 16.9880 3.4380 C 0 0 0 0 0
|
| 22 |
+
47.4320 17.6890 4.7000 C 0 0 0 0 0
|
| 23 |
+
48.5780 18.1510 4.8510 O 0 0 0 0 0
|
| 24 |
+
46.5110 17.7930 5.5420 O 0 0 0 0 0
|
| 25 |
+
48.9040 9.4960 1.1630 N 0 0 0 0 0
|
| 26 |
+
49.1900 8.1380 1.5130 C 0 0 0 0 0
|
| 27 |
+
50.7090 7.9840 1.5980 C 0 0 0 0 0
|
| 28 |
+
51.1460 6.6380 2.1280 C 0 0 0 0 0
|
| 29 |
+
50.3910 6.3890 3.3570 N 0 0 0 0 0
|
| 30 |
+
48.9270 6.4400 3.3730 C 0 0 0 0 0
|
| 31 |
+
48.4990 7.7770 2.8260 C 0 0 0 0 0
|
| 32 |
+
51.1020 5.4460 4.5910 S 0 0 0 0 0
|
| 33 |
+
50.2210 5.5670 5.7300 O 0 0 0 0 0
|
| 34 |
+
52.4790 5.8920 4.6940 O 0 0 0 0 0
|
| 35 |
+
50.8960 3.7760 3.9330 C 0 0 0 0 0
|
| 36 |
+
51.2570 2.7890 5.0020 C 0 0 0 0 0
|
| 37 |
+
52.6630 2.4580 5.1260 C 0 0 0 0 0
|
| 38 |
+
53.0480 1.5950 6.2220 C 0 0 0 0 0
|
| 39 |
+
52.0250 1.0640 7.1210 C 0 0 0 0 0
|
| 40 |
+
50.6230 1.4160 6.9910 C 0 0 0 0 0
|
| 41 |
+
50.2150 2.2910 5.9050 C 0 0 0 0 0
|
| 42 |
+
44.3660 17.5935 3.1060 H 0 0 0 0 0
|
| 43 |
+
48.2630 11.9044 1.7183 H 0 0 0 0 0
|
| 44 |
+
46.7091 8.1277 0.1004 H 0 0 0 0 0
|
| 45 |
+
44.4017 9.1612 -0.2295 H 0 0 0 0 0
|
| 46 |
+
44.0755 11.6011 0.3680 H 0 0 0 0 0
|
| 47 |
+
47.1308 17.6869 2.6039 H 0 0 0 0 0
|
| 48 |
+
48.0132 16.3101 3.2016 H 0 0 0 0 0
|
| 49 |
+
45.7221 17.3608 5.2067 H 0 0 0 0 0
|
| 50 |
+
49.6796 10.1527 1.0758 H 0 0 0 0 0
|
| 51 |
+
48.8067 7.4505 0.7590 H 0 0 0 0 0
|
| 52 |
+
51.0787 8.7443 2.2861 H 0 0 0 0 0
|
| 53 |
+
51.1069 8.0849 0.5882 H 0 0 0 0 0
|
| 54 |
+
52.2173 6.6347 2.3290 H 0 0 0 0 0
|
| 55 |
+
50.9521 5.8558 1.3940 H 0 0 0 0 0
|
| 56 |
+
48.5579 6.3151 4.3910 H 0 0 0 0 0
|
| 57 |
+
48.5165 5.6356 2.7627 H 0 0 0 0 0
|
| 58 |
+
47.4274 7.7275 2.6329 H 0 0 0 0 0
|
| 59 |
+
48.7677 8.5361 3.5606 H 0 0 0 0 0
|
| 60 |
+
51.5437 3.6371 3.0674 H 0 0 0 0 0
|
| 61 |
+
49.8616 3.6251 3.6244 H 0 0 0 0 0
|
| 62 |
+
53.4004 2.8436 4.4220 H 0 0 0 0 0
|
| 63 |
+
54.0969 1.3419 6.3766 H 0 0 0 0 0
|
| 64 |
+
52.3251 0.3808 7.9156 H 0 0 0 0 0
|
| 65 |
+
49.8876 1.0300 7.6969 H 0 0 0 0 0
|
| 66 |
+
49.1698 2.5677 5.7665 H 0 0 0 0 0
|
| 67 |
+
1 2 4 0 0 0
|
| 68 |
+
1 5 4 0 0 0
|
| 69 |
+
2 3 4 0 0 0
|
| 70 |
+
2 6 1 0 0 0
|
| 71 |
+
3 4 4 0 0 0
|
| 72 |
+
3 16 1 0 0 0
|
| 73 |
+
4 5 4 0 0 0
|
| 74 |
+
4 15 1 0 0 0
|
| 75 |
+
5 9 1 0 0 0
|
| 76 |
+
6 7 2 0 0 0
|
| 77 |
+
6 8 1 0 0 0
|
| 78 |
+
9 10 4 0 0 0
|
| 79 |
+
9 14 4 0 0 0
|
| 80 |
+
10 11 4 0 0 0
|
| 81 |
+
11 12 4 0 0 0
|
| 82 |
+
11 21 1 0 0 0
|
| 83 |
+
12 13 4 0 0 0
|
| 84 |
+
13 14 4 0 0 0
|
| 85 |
+
16 17 1 0 0 0
|
| 86 |
+
17 18 1 0 0 0
|
| 87 |
+
18 19 2 0 0 0
|
| 88 |
+
18 20 1 0 0 0
|
| 89 |
+
21 22 1 0 0 0
|
| 90 |
+
22 23 1 0 0 0
|
| 91 |
+
22 27 1 0 0 0
|
| 92 |
+
23 24 1 0 0 0
|
| 93 |
+
24 25 1 0 0 0
|
| 94 |
+
25 26 1 0 0 0
|
| 95 |
+
25 28 1 0 0 0
|
| 96 |
+
26 27 1 0 0 0
|
| 97 |
+
28 29 2 0 0 0
|
| 98 |
+
28 30 2 0 0 0
|
| 99 |
+
28 31 1 0 0 0
|
| 100 |
+
31 32 1 0 0 0
|
| 101 |
+
32 33 4 0 0 0
|
| 102 |
+
32 37 4 0 0 0
|
| 103 |
+
33 34 4 0 0 0
|
| 104 |
+
34 35 4 0 0 0
|
| 105 |
+
35 36 4 0 0 0
|
| 106 |
+
36 37 4 0 0 0
|
| 107 |
+
8 38 1 0 0 0
|
| 108 |
+
10 39 1 0 0 0
|
| 109 |
+
12 40 1 0 0 0
|
| 110 |
+
13 41 1 0 0 0
|
| 111 |
+
14 42 1 0 0 0
|
| 112 |
+
17 43 1 0 0 0
|
| 113 |
+
17 44 1 0 0 0
|
| 114 |
+
20 45 1 0 0 0
|
| 115 |
+
21 46 1 0 0 0
|
| 116 |
+
22 47 1 0 0 0
|
| 117 |
+
23 48 1 0 0 0
|
| 118 |
+
23 49 1 0 0 0
|
| 119 |
+
24 50 1 0 0 0
|
| 120 |
+
24 51 1 0 0 0
|
| 121 |
+
26 52 1 0 0 0
|
| 122 |
+
26 53 1 0 0 0
|
| 123 |
+
27 54 1 0 0 0
|
| 124 |
+
27 55 1 0 0 0
|
| 125 |
+
31 56 1 0 0 0
|
| 126 |
+
31 57 1 0 0 0
|
| 127 |
+
33 58 1 0 0 0
|
| 128 |
+
34 59 1 0 0 0
|
| 129 |
+
35 60 1 0 0 0
|
| 130 |
+
36 61 1 0 0 0
|
| 131 |
+
37 62 1 0 0 0
|
| 132 |
+
M END
|
| 133 |
+
$$$$
|
2qbp/2qbp_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
2qbp/2qbp_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
2rgp/2rgp_ligand.mol2
ADDED
|
@@ -0,0 +1,136 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:59 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
2rgp_ligand
|
| 7 |
+
58 62 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 C1 14.7180 40.1160 97.0990 C.ar 1 HYZ -0.0352
|
| 14 |
+
2 C2 16.0310 40.2220 97.6320 C.ar 1 HYZ -0.0703
|
| 15 |
+
3 C3 16.8780 39.0760 97.6860 C.ar 1 HYZ -0.0618
|
| 16 |
+
4 N6 13.9670 33.2580 86.9490 N.pl3 1 HYZ -0.3164
|
| 17 |
+
5 C7 17.3230 36.5580 97.2600 C.3 1 HYZ 0.0977
|
| 18 |
+
6 C8 15.5850 33.7600 95.9940 C.2 1 HYZ 0.0178
|
| 19 |
+
7 C9 16.0750 34.2210 94.7560 C.ar 1 HYZ -0.0007
|
| 20 |
+
8 C10 16.8400 35.3580 95.0700 C.ar 1 HYZ 0.0840
|
| 21 |
+
9 C11 17.5140 36.1290 94.0760 C.ar 1 HYZ -0.0402
|
| 22 |
+
10 C12 17.3900 35.7120 92.7350 C.ar 1 HYZ -0.0436
|
| 23 |
+
11 C13 16.6250 34.5740 92.3820 C.ar 1 HYZ 0.0537
|
| 24 |
+
12 C14 15.9650 33.8170 93.4030 C.ar 1 HYZ -0.0429
|
| 25 |
+
13 C15 14.1240 33.6450 88.2640 C.ar 1 HYZ 0.1230
|
| 26 |
+
14 C16 15.3910 33.7190 88.8960 C.ar 1 HYZ 0.0785
|
| 27 |
+
15 C19 16.6440 33.3950 88.1860 C.2 1 HYZ 0.0295
|
| 28 |
+
16 C20 19.5090 31.9970 84.8580 C.3 1 HYZ -0.0317
|
| 29 |
+
17 C21 18.1270 31.9340 85.5370 C.3 1 HYZ 0.0399
|
| 30 |
+
18 C22 19.1670 31.5240 87.7400 C.3 1 HYZ 0.0399
|
| 31 |
+
19 C24 20.5540 31.1900 85.6350 C.3 1 HYZ -0.0493
|
| 32 |
+
20 C4 16.4190 37.8080 97.2090 C.ar 1 HYZ -0.0150
|
| 33 |
+
21 C5 15.0830 37.7300 96.6750 C.ar 1 HYZ -0.0244
|
| 34 |
+
22 C6 14.2560 38.8690 96.6250 C.ar 1 HYZ 0.1259
|
| 35 |
+
23 F1 13.0110 38.7560 96.1180 F 1 HYZ -0.1853
|
| 36 |
+
24 N1 16.7310 35.4930 96.4340 N.pl3 1 HYZ -0.1928
|
| 37 |
+
25 N2 15.9710 34.5190 97.0190 N.2 1 HYZ -0.2038
|
| 38 |
+
26 N3 16.5250 34.2480 91.0370 N.pl3 1 HYZ -0.2611
|
| 39 |
+
27 N4 12.9540 33.9630 88.9110 N.ar 1 HYZ -0.2688
|
| 40 |
+
28 C17 15.3910 34.1200 90.2310 C.ar 1 HYZ 0.1424
|
| 41 |
+
29 N5 14.2120 34.4440 90.8920 N.ar 1 HYZ -0.2664
|
| 42 |
+
30 C18 13.0410 34.3520 90.2010 C.ar 1 HYZ 0.0564
|
| 43 |
+
31 N7 16.9000 32.2900 87.5590 N.2 1 HYZ -0.2255
|
| 44 |
+
32 N8 18.1460 32.3440 86.9840 N.pl3 1 HYZ -0.2577
|
| 45 |
+
33 C23 20.5730 31.5960 87.1120 C.3 1 HYZ -0.0317
|
| 46 |
+
34 H1 14.0749 40.9876 97.0566 H 1 HYZ 0.0546
|
| 47 |
+
35 H2 16.3899 41.1769 97.9987 H 1 HYZ 0.0589
|
| 48 |
+
36 H3 17.8789 39.1666 98.0923 H 1 HYZ 0.0523
|
| 49 |
+
37 H4 13.0258 33.2192 86.5324 H 1 HYZ 0.1817
|
| 50 |
+
38 H5 14.7910 33.0079 86.3839 H 1 HYZ 0.1817
|
| 51 |
+
39 H6 17.4103 36.2103 98.2999 H 1 HYZ 0.0776
|
| 52 |
+
40 H7 18.3211 36.8107 96.8729 H 1 HYZ 0.0776
|
| 53 |
+
41 H8 14.9572 32.8767 96.1018 H 1 HYZ 0.0703
|
| 54 |
+
42 H9 18.0990 37.0020 94.3420 H 1 HYZ 0.0544
|
| 55 |
+
43 H10 17.8917 36.2753 91.9565 H 1 HYZ 0.0529
|
| 56 |
+
44 H11 15.3845 32.9396 93.1417 H 1 HYZ 0.0480
|
| 57 |
+
45 H12 17.4249 34.1541 88.1894 H 1 HYZ 0.0749
|
| 58 |
+
46 H13 19.8342 33.0465 84.8061 H 1 HYZ 0.0285
|
| 59 |
+
47 H14 19.4261 31.5881 83.8402 H 1 HYZ 0.0285
|
| 60 |
+
48 H15 17.7555 30.9006 85.4736 H 1 HYZ 0.0531
|
| 61 |
+
49 H16 17.4428 32.6035 84.9952 H 1 HYZ 0.0531
|
| 62 |
+
50 H17 18.8388 30.4741 87.7479 H 1 HYZ 0.0531
|
| 63 |
+
51 H18 19.2237 31.8983 88.7728 H 1 HYZ 0.0531
|
| 64 |
+
52 H19 21.5471 31.3728 85.1988 H 1 HYZ 0.0267
|
| 65 |
+
53 H20 20.3115 30.1198 85.5591 H 1 HYZ 0.0267
|
| 66 |
+
54 H21 14.7092 36.7815 96.3066 H 1 HYZ 0.0543
|
| 67 |
+
55 H22 17.4218 34.0742 90.5611 H 1 HYZ 0.2142
|
| 68 |
+
56 H23 12.1233 34.6067 90.7187 H 1 HYZ 0.1028
|
| 69 |
+
57 H24 21.2435 30.9175 87.6598 H 1 HYZ 0.0285
|
| 70 |
+
58 H25 20.9478 32.6269 87.1937 H 1 HYZ 0.0285
|
| 71 |
+
@<TRIPOS>BOND
|
| 72 |
+
1 2 1 ar
|
| 73 |
+
2 22 1 ar
|
| 74 |
+
3 3 2 ar
|
| 75 |
+
4 20 3 ar
|
| 76 |
+
5 13 4 1
|
| 77 |
+
6 5 20 1
|
| 78 |
+
7 24 5 1
|
| 79 |
+
8 7 6 1
|
| 80 |
+
9 6 25 2
|
| 81 |
+
10 7 8 ar
|
| 82 |
+
11 12 7 ar
|
| 83 |
+
12 9 8 ar
|
| 84 |
+
13 8 24 1
|
| 85 |
+
14 10 9 ar
|
| 86 |
+
15 11 10 ar
|
| 87 |
+
16 11 12 ar
|
| 88 |
+
17 26 11 1
|
| 89 |
+
18 14 13 ar
|
| 90 |
+
19 13 27 ar
|
| 91 |
+
20 15 14 1
|
| 92 |
+
21 14 28 ar
|
| 93 |
+
22 31 15 2
|
| 94 |
+
23 17 16 1
|
| 95 |
+
24 16 19 1
|
| 96 |
+
25 32 17 1
|
| 97 |
+
26 32 18 1
|
| 98 |
+
27 18 33 1
|
| 99 |
+
28 33 19 1
|
| 100 |
+
29 20 21 ar
|
| 101 |
+
30 21 22 ar
|
| 102 |
+
31 22 23 1
|
| 103 |
+
32 24 25 1
|
| 104 |
+
33 28 26 1
|
| 105 |
+
34 27 30 ar
|
| 106 |
+
35 28 29 ar
|
| 107 |
+
36 29 30 ar
|
| 108 |
+
37 31 32 1
|
| 109 |
+
38 1 34 1
|
| 110 |
+
39 2 35 1
|
| 111 |
+
40 3 36 1
|
| 112 |
+
41 4 37 1
|
| 113 |
+
42 4 38 1
|
| 114 |
+
43 5 39 1
|
| 115 |
+
44 5 40 1
|
| 116 |
+
45 6 41 1
|
| 117 |
+
46 9 42 1
|
| 118 |
+
47 10 43 1
|
| 119 |
+
48 12 44 1
|
| 120 |
+
49 15 45 1
|
| 121 |
+
50 16 46 1
|
| 122 |
+
51 16 47 1
|
| 123 |
+
52 17 48 1
|
| 124 |
+
53 17 49 1
|
| 125 |
+
54 18 50 1
|
| 126 |
+
55 18 51 1
|
| 127 |
+
56 19 52 1
|
| 128 |
+
57 19 53 1
|
| 129 |
+
58 21 54 1
|
| 130 |
+
59 26 55 1
|
| 131 |
+
60 30 56 1
|
| 132 |
+
61 33 57 1
|
| 133 |
+
62 33 58 1
|
| 134 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 135 |
+
1 HYZ 1
|
| 136 |
+
|
2rgp/2rgp_ligand.sdf
ADDED
|
@@ -0,0 +1,126 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
2rgp_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
58 62 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
14.7180 40.1160 97.0990 C 0 0 0 0 0
|
| 6 |
+
16.0310 40.2220 97.6320 C 0 0 0 0 0
|
| 7 |
+
16.8780 39.0760 97.6860 C 0 0 0 0 0
|
| 8 |
+
13.9670 33.2580 86.9490 N 0 0 0 0 0
|
| 9 |
+
17.3230 36.5580 97.2600 C 0 0 0 0 0
|
| 10 |
+
15.5850 33.7600 95.9940 C 0 0 0 0 0
|
| 11 |
+
16.0750 34.2210 94.7560 C 0 0 0 0 0
|
| 12 |
+
16.8400 35.3580 95.0700 C 0 0 0 0 0
|
| 13 |
+
17.5140 36.1290 94.0760 C 0 0 0 0 0
|
| 14 |
+
17.3900 35.7120 92.7350 C 0 0 0 0 0
|
| 15 |
+
16.6250 34.5740 92.3820 C 0 0 0 0 0
|
| 16 |
+
15.9650 33.8170 93.4030 C 0 0 0 0 0
|
| 17 |
+
14.1240 33.6450 88.2640 C 0 0 0 0 0
|
| 18 |
+
15.3910 33.7190 88.8960 C 0 0 0 0 0
|
| 19 |
+
16.6440 33.3950 88.1860 C 0 0 0 0 0
|
| 20 |
+
19.5090 31.9970 84.8580 C 0 0 0 0 0
|
| 21 |
+
18.1270 31.9340 85.5370 C 0 0 0 0 0
|
| 22 |
+
19.1670 31.5240 87.7400 C 0 0 0 0 0
|
| 23 |
+
20.5540 31.1900 85.6350 C 0 0 0 0 0
|
| 24 |
+
16.4190 37.8080 97.2090 C 0 0 0 0 0
|
| 25 |
+
15.0830 37.7300 96.6750 C 0 0 0 0 0
|
| 26 |
+
14.2560 38.8690 96.6250 C 0 0 0 0 0
|
| 27 |
+
13.0110 38.7560 96.1180 F 0 0 0 0 0
|
| 28 |
+
16.7310 35.4930 96.4340 N 0 0 0 0 0
|
| 29 |
+
15.9710 34.5190 97.0190 N 0 0 0 0 0
|
| 30 |
+
16.5250 34.2480 91.0370 N 0 0 0 0 0
|
| 31 |
+
12.9540 33.9630 88.9110 N 0 0 0 0 0
|
| 32 |
+
15.3910 34.1200 90.2310 C 0 0 0 0 0
|
| 33 |
+
14.2120 34.4440 90.8920 N 0 0 0 0 0
|
| 34 |
+
13.0410 34.3520 90.2010 C 0 0 0 0 0
|
| 35 |
+
16.9000 32.2900 87.5590 N 0 0 0 0 0
|
| 36 |
+
18.1460 32.3440 86.9840 N 0 0 0 0 0
|
| 37 |
+
20.5730 31.5960 87.1120 C 0 0 0 0 0
|
| 38 |
+
14.0713 40.9924 97.0564 H 0 0 0 0 0
|
| 39 |
+
16.3918 41.1822 98.0007 H 0 0 0 0 0
|
| 40 |
+
17.8844 39.1671 98.0945 H 0 0 0 0 0
|
| 41 |
+
14.7830 33.0103 86.3894 H 0 0 0 0 0
|
| 42 |
+
13.0349 33.2196 86.5365 H 0 0 0 0 0
|
| 43 |
+
17.4104 36.2136 98.2905 H 0 0 0 0 0
|
| 44 |
+
18.3124 36.8083 96.8772 H 0 0 0 0 0
|
| 45 |
+
14.9566 32.8759 96.1019 H 0 0 0 0 0
|
| 46 |
+
18.1022 37.0068 94.3434 H 0 0 0 0 0
|
| 47 |
+
17.8945 36.2785 91.9522 H 0 0 0 0 0
|
| 48 |
+
15.3812 32.9348 93.1402 H 0 0 0 0 0
|
| 49 |
+
17.4256 34.1548 88.1894 H 0 0 0 0 0
|
| 50 |
+
19.8307 33.0380 84.8260 H 0 0 0 0 0
|
| 51 |
+
19.4213 31.5748 83.8569 H 0 0 0 0 0
|
| 52 |
+
17.7902 30.8982 85.4958 H 0 0 0 0 0
|
| 53 |
+
17.4725 32.6282 85.0098 H 0 0 0 0 0
|
| 54 |
+
18.8435 30.4834 87.7166 H 0 0 0 0 0
|
| 55 |
+
19.2324 31.9226 88.7524 H 0 0 0 0 0
|
| 56 |
+
21.5368 31.3850 85.2058 H 0 0 0 0 0
|
| 57 |
+
20.3012 30.1320 85.5661 H 0 0 0 0 0
|
| 58 |
+
14.7071 36.7763 96.3046 H 0 0 0 0 0
|
| 59 |
+
17.4131 34.0759 90.5658 H 0 0 0 0 0
|
| 60 |
+
12.1182 34.6081 90.7216 H 0 0 0 0 0
|
| 61 |
+
21.2253 30.9077 87.6494 H 0 0 0 0 0
|
| 62 |
+
20.9284 32.6241 87.1815 H 0 0 0 0 0
|
| 63 |
+
2 1 4 0 0 0
|
| 64 |
+
22 1 4 0 0 0
|
| 65 |
+
3 2 4 0 0 0
|
| 66 |
+
20 3 4 0 0 0
|
| 67 |
+
13 4 1 0 0 0
|
| 68 |
+
5 20 1 0 0 0
|
| 69 |
+
24 5 1 0 0 0
|
| 70 |
+
7 6 4 0 0 0
|
| 71 |
+
6 25 4 0 0 0
|
| 72 |
+
7 8 4 0 0 0
|
| 73 |
+
12 7 4 0 0 0
|
| 74 |
+
9 8 4 0 0 0
|
| 75 |
+
8 24 4 0 0 0
|
| 76 |
+
10 9 4 0 0 0
|
| 77 |
+
11 10 4 0 0 0
|
| 78 |
+
11 12 4 0 0 0
|
| 79 |
+
26 11 1 0 0 0
|
| 80 |
+
14 13 4 0 0 0
|
| 81 |
+
13 27 4 0 0 0
|
| 82 |
+
15 14 1 0 0 0
|
| 83 |
+
14 28 4 0 0 0
|
| 84 |
+
31 15 2 0 0 0
|
| 85 |
+
17 16 1 0 0 0
|
| 86 |
+
16 19 1 0 0 0
|
| 87 |
+
32 17 1 0 0 0
|
| 88 |
+
32 18 1 0 0 0
|
| 89 |
+
18 33 1 0 0 0
|
| 90 |
+
33 19 1 0 0 0
|
| 91 |
+
20 21 4 0 0 0
|
| 92 |
+
21 22 4 0 0 0
|
| 93 |
+
22 23 1 0 0 0
|
| 94 |
+
24 25 4 0 0 0
|
| 95 |
+
28 26 1 0 0 0
|
| 96 |
+
27 30 4 0 0 0
|
| 97 |
+
28 29 4 0 0 0
|
| 98 |
+
29 30 4 0 0 0
|
| 99 |
+
31 32 1 0 0 0
|
| 100 |
+
1 34 1 0 0 0
|
| 101 |
+
2 35 1 0 0 0
|
| 102 |
+
3 36 1 0 0 0
|
| 103 |
+
4 37 1 0 0 0
|
| 104 |
+
4 38 1 0 0 0
|
| 105 |
+
5 39 1 0 0 0
|
| 106 |
+
5 40 1 0 0 0
|
| 107 |
+
6 41 1 0 0 0
|
| 108 |
+
9 42 1 0 0 0
|
| 109 |
+
10 43 1 0 0 0
|
| 110 |
+
12 44 1 0 0 0
|
| 111 |
+
15 45 1 0 0 0
|
| 112 |
+
16 46 1 0 0 0
|
| 113 |
+
16 47 1 0 0 0
|
| 114 |
+
17 48 1 0 0 0
|
| 115 |
+
17 49 1 0 0 0
|
| 116 |
+
18 50 1 0 0 0
|
| 117 |
+
18 51 1 0 0 0
|
| 118 |
+
19 52 1 0 0 0
|
| 119 |
+
19 53 1 0 0 0
|
| 120 |
+
21 54 1 0 0 0
|
| 121 |
+
26 55 1 0 0 0
|
| 122 |
+
30 56 1 0 0 0
|
| 123 |
+
33 57 1 0 0 0
|
| 124 |
+
33 58 1 0 0 0
|
| 125 |
+
M END
|
| 126 |
+
$$$$
|
2rgp/2rgp_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
2rgp/2rgp_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
2uyq/2uyq_ligand.mol2
ADDED
|
@@ -0,0 +1,74 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:55 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
2uyq_ligand
|
| 7 |
+
28 30 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 C4' -9.4620 -26.8210 -3.5750 C.3 1 SAM 0.0797
|
| 14 |
+
2 O4' -8.4550 -27.7650 -3.1920 O.3 1 SAM -0.3424
|
| 15 |
+
3 C3' -8.8400 -25.4410 -3.3670 C.3 1 SAM 0.1096
|
| 16 |
+
4 O3' -9.2770 -24.9060 -2.1380 O.3 1 SAM -0.3868
|
| 17 |
+
5 C2' -7.3440 -25.6910 -3.2510 C.3 1 SAM 0.1381
|
| 18 |
+
6 O2' -6.6570 -24.6720 -2.5170 O.3 1 SAM -0.3836
|
| 19 |
+
7 C1' -7.4070 -27.0390 -2.5520 C.3 1 SAM 0.2006
|
| 20 |
+
8 N9 -6.1070 -27.7180 -2.5790 N.pl3 1 SAM -0.1919
|
| 21 |
+
9 C8 -5.5020 -28.2500 -3.6850 C.2 1 SAM 0.1123
|
| 22 |
+
10 N7 -4.3120 -28.7550 -3.2890 N.2 1 SAM -0.2958
|
| 23 |
+
11 C5 -4.1590 -28.5670 -1.9440 C.ar 1 SAM 0.1045
|
| 24 |
+
12 C6 -3.1390 -28.9000 -1.0450 C.ar 1 SAM 0.1298
|
| 25 |
+
13 N6 -2.0350 -29.5350 -1.4640 N.pl3 1 SAM -0.3152
|
| 26 |
+
14 N1 -3.2860 -28.5700 0.2920 N.ar 1 SAM -0.2698
|
| 27 |
+
15 C2 -4.4150 -27.9040 0.7510 C.ar 1 SAM 0.0533
|
| 28 |
+
16 N3 -5.4180 -27.5860 -0.1490 N.ar 1 SAM -0.2714
|
| 29 |
+
17 C4 -5.2910 -27.9080 -1.4760 C.ar 1 SAM 0.1613
|
| 30 |
+
18 H1 -10.3557 -26.9372 -2.9443 H 1 SAM 0.0588
|
| 31 |
+
19 H2 -9.7373 -26.9618 -4.6306 H 1 SAM 0.0588
|
| 32 |
+
20 H3 -9.0788 -24.7626 -4.1993 H 1 SAM 0.0644
|
| 33 |
+
21 H4 -9.0119 -25.4823 -1.4308 H 1 SAM 0.2100
|
| 34 |
+
22 H5 -6.8730 -25.7790 -4.2411 H 1 SAM 0.0676
|
| 35 |
+
23 H6 -7.0098 -24.6254 -1.6361 H 1 SAM 0.2101
|
| 36 |
+
24 H7 -7.6794 -26.8859 -1.4973 H 1 SAM 0.0996
|
| 37 |
+
25 H8 -5.9045 -28.2640 -4.6968 H 1 SAM 0.1349
|
| 38 |
+
26 H9 -1.2920 -29.7741 -0.7919 H 1 SAM 0.1820
|
| 39 |
+
27 H10 -1.9298 -29.7837 -2.4580 H 1 SAM 0.1820
|
| 40 |
+
28 H11 -4.5095 -27.6373 1.7974 H 1 SAM 0.0996
|
| 41 |
+
@<TRIPOS>BOND
|
| 42 |
+
1 1 2 1
|
| 43 |
+
2 1 3 1
|
| 44 |
+
3 2 7 1
|
| 45 |
+
4 3 4 1
|
| 46 |
+
5 3 5 1
|
| 47 |
+
6 5 6 1
|
| 48 |
+
7 5 7 1
|
| 49 |
+
8 7 8 1
|
| 50 |
+
9 8 9 1
|
| 51 |
+
10 8 17 1
|
| 52 |
+
11 9 10 2
|
| 53 |
+
12 10 11 1
|
| 54 |
+
13 11 12 ar
|
| 55 |
+
14 11 17 ar
|
| 56 |
+
15 12 13 1
|
| 57 |
+
16 12 14 ar
|
| 58 |
+
17 14 15 ar
|
| 59 |
+
18 15 16 ar
|
| 60 |
+
19 16 17 ar
|
| 61 |
+
20 1 18 1
|
| 62 |
+
21 1 19 1
|
| 63 |
+
22 3 20 1
|
| 64 |
+
23 4 21 1
|
| 65 |
+
24 5 22 1
|
| 66 |
+
25 6 23 1
|
| 67 |
+
26 7 24 1
|
| 68 |
+
27 9 25 1
|
| 69 |
+
28 13 26 1
|
| 70 |
+
29 13 27 1
|
| 71 |
+
30 15 28 1
|
| 72 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 73 |
+
1 SAM 1
|
| 74 |
+
|
2uyq/2uyq_ligand.sdf
ADDED
|
@@ -0,0 +1,64 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
2uyq_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
28 30 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
-9.4620 -26.8210 -3.5750 C 0 0 0 0 0
|
| 6 |
+
-8.4550 -27.7650 -3.1920 O 0 0 0 0 0
|
| 7 |
+
-8.8400 -25.4410 -3.3670 C 0 0 0 0 0
|
| 8 |
+
-9.2770 -24.9060 -2.1380 O 0 0 0 0 0
|
| 9 |
+
-7.3440 -25.6910 -3.2510 C 0 0 0 0 0
|
| 10 |
+
-6.6570 -24.6720 -2.5170 O 0 0 0 0 0
|
| 11 |
+
-7.4070 -27.0390 -2.5520 C 0 0 0 0 0
|
| 12 |
+
-6.1070 -27.7180 -2.5790 N 0 0 0 0 0
|
| 13 |
+
-5.5020 -28.2500 -3.6850 C 0 0 0 0 0
|
| 14 |
+
-4.3120 -28.7550 -3.2890 N 0 0 0 0 0
|
| 15 |
+
-4.1590 -28.5670 -1.9440 C 0 0 0 0 0
|
| 16 |
+
-3.1390 -28.9000 -1.0450 C 0 0 0 0 0
|
| 17 |
+
-2.0350 -29.5350 -1.4640 N 0 0 0 0 0
|
| 18 |
+
-3.2860 -28.5700 0.2920 N 0 0 0 0 0
|
| 19 |
+
-4.4150 -27.9040 0.7510 C 0 0 0 0 0
|
| 20 |
+
-5.4180 -27.5860 -0.1490 N 0 0 0 0 0
|
| 21 |
+
-5.2910 -27.9080 -1.4760 C 0 0 0 0 0
|
| 22 |
+
-10.3663 -26.9422 -2.9787 H 0 0 0 0 0
|
| 23 |
+
-9.7677 -26.9660 -4.6112 H 0 0 0 0 0
|
| 24 |
+
-9.1047 -24.7574 -4.1736 H 0 0 0 0 0
|
| 25 |
+
-10.2211 -24.7373 -2.1813 H 0 0 0 0 0
|
| 26 |
+
-6.7778 -25.6798 -4.1823 H 0 0 0 0 0
|
| 27 |
+
-6.6612 -23.8565 -3.0234 H 0 0 0 0 0
|
| 28 |
+
-7.6283 -26.9417 -1.4891 H 0 0 0 0 0
|
| 29 |
+
-5.9048 -28.2641 -4.6977 H 0 0 0 0 0
|
| 30 |
+
-1.9309 -29.7813 -2.4483 H 0 0 0 0 0
|
| 31 |
+
-1.2992 -29.7718 -0.7984 H 0 0 0 0 0
|
| 32 |
+
-4.5100 -27.6359 1.8032 H 0 0 0 0 0
|
| 33 |
+
1 2 1 0 0 0
|
| 34 |
+
1 3 1 0 0 0
|
| 35 |
+
2 7 1 0 0 0
|
| 36 |
+
3 4 1 0 0 0
|
| 37 |
+
3 5 1 0 0 0
|
| 38 |
+
5 6 1 0 0 0
|
| 39 |
+
5 7 1 0 0 0
|
| 40 |
+
7 8 1 0 0 0
|
| 41 |
+
8 9 4 0 0 0
|
| 42 |
+
8 17 4 0 0 0
|
| 43 |
+
9 10 4 0 0 0
|
| 44 |
+
10 11 4 0 0 0
|
| 45 |
+
11 12 4 0 0 0
|
| 46 |
+
11 17 4 0 0 0
|
| 47 |
+
12 13 1 0 0 0
|
| 48 |
+
12 14 4 0 0 0
|
| 49 |
+
14 15 4 0 0 0
|
| 50 |
+
15 16 4 0 0 0
|
| 51 |
+
16 17 4 0 0 0
|
| 52 |
+
1 18 1 0 0 0
|
| 53 |
+
1 19 1 0 0 0
|
| 54 |
+
3 20 1 0 0 0
|
| 55 |
+
4 21 1 0 0 0
|
| 56 |
+
5 22 1 0 0 0
|
| 57 |
+
6 23 1 0 0 0
|
| 58 |
+
7 24 1 0 0 0
|
| 59 |
+
9 25 1 0 0 0
|
| 60 |
+
13 26 1 0 0 0
|
| 61 |
+
13 27 1 0 0 0
|
| 62 |
+
15 28 1 0 0 0
|
| 63 |
+
M END
|
| 64 |
+
$$$$
|
2uyq/2uyq_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
2uyq/2uyq_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
2uzb/2uzb_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
2uzb/2uzb_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
2vc7/2vc7_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
2vc7/2vc7_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
2xnp/2xnp_ligand.mol2
ADDED
|
@@ -0,0 +1,156 @@
|
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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 21:13:05 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
2xnp_ligand
|
| 7 |
+
68 72 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 C01 -26.8380 -1.2510 13.6490 C.3 1 WCX -0.0186
|
| 14 |
+
2 C02 -26.3110 -1.8480 14.9740 C.3 1 WCX 0.1287
|
| 15 |
+
3 O03 -25.0880 -2.4870 14.6880 O.3 1 WCX -0.2930
|
| 16 |
+
4 C04 -24.5630 -3.4050 15.6230 C.ar 1 WCX 0.1114
|
| 17 |
+
5 C05 -25.3160 -3.7060 16.8750 C.ar 1 WCX 0.0049
|
| 18 |
+
6 C06 -24.6990 -4.6340 17.8670 C.ar 1 WCX 0.0906
|
| 19 |
+
7 N09 -26.0410 -6.0280 20.8390 N.2 1 WCX -0.3060
|
| 20 |
+
8 C08 -25.3470 -6.1620 19.5960 C.2 1 WCX 0.1201
|
| 21 |
+
9 N07 -25.3090 -4.9020 19.0310 N.pl3 1 WCX -0.1974
|
| 22 |
+
10 C23 -25.9620 -3.9740 19.8690 C.ar 1 WCX 0.0937
|
| 23 |
+
11 C22 -26.2190 -2.5100 19.7450 C.ar 1 WCX -0.0413
|
| 24 |
+
12 C21 -26.9360 -1.8180 20.8040 C.ar 1 WCX -0.0425
|
| 25 |
+
13 C12 -27.3880 -2.5920 21.9420 C.ar 1 WCX 0.0776
|
| 26 |
+
14 O13 -28.0810 -1.9690 23.0030 O.3 1 WCX -0.3222
|
| 27 |
+
15 C14 -29.0850 -2.8440 23.5230 C.3 1 WCX 0.0754
|
| 28 |
+
16 C15 -30.4220 -2.1050 23.7740 C.3 1 WCX -0.0412
|
| 29 |
+
17 C16 -30.1890 -0.7550 24.4930 C.3 1 WCX -0.1107
|
| 30 |
+
18 N17 -29.3360 -0.8500 25.6920 N.4 1 WCX 0.4009
|
| 31 |
+
19 C18 -29.0850 0.4060 26.4420 C.3 1 WCX -0.1256
|
| 32 |
+
20 C19 -28.0690 -1.6130 25.4850 C.3 1 WCX -0.1107
|
| 33 |
+
21 C20 -28.3150 -3.0170 24.8530 C.3 1 WCX -0.0412
|
| 34 |
+
22 C11 -27.1430 -4.0200 22.0610 C.ar 1 WCX -0.0333
|
| 35 |
+
23 C10 -26.4270 -4.7070 20.9760 C.ar 1 WCX 0.0286
|
| 36 |
+
24 C24 -23.4020 -5.2640 17.6240 C.ar 1 WCX -0.0343
|
| 37 |
+
25 C25 -22.6720 -4.9710 16.3600 C.ar 1 WCX -0.0554
|
| 38 |
+
26 C26 -23.2520 -4.0380 15.3660 C.ar 1 WCX 0.0699
|
| 39 |
+
27 C27 -22.4350 -3.7670 14.0760 C.2 1 WCX 0.1908
|
| 40 |
+
28 N28 -22.9500 -2.8950 13.0170 N.am 1 WCX -0.3032
|
| 41 |
+
29 O29 -21.3930 -4.3080 13.9570 O.2 1 WCX -0.3949
|
| 42 |
+
30 C30 -26.0460 -0.7240 16.0120 C.ar 1 WCX 0.0244
|
| 43 |
+
31 C31 -24.7430 -0.0600 16.0460 C.ar 1 WCX -0.0263
|
| 44 |
+
32 C32 -24.5160 1.0090 17.0070 C.ar 1 WCX -0.0405
|
| 45 |
+
33 C33 -25.5930 1.4160 17.9450 C.ar 1 WCX -0.0392
|
| 46 |
+
34 C34 -26.9240 0.7480 17.9050 C.ar 1 WCX -0.0379
|
| 47 |
+
35 C35 -27.1460 -0.2940 16.9540 C.ar 1 WCX 0.0519
|
| 48 |
+
36 C36 -28.5360 -0.9970 16.9110 C.3 1 WCX 0.3706
|
| 49 |
+
37 F39 -29.3350 -0.3830 17.8090 F 1 WCX -0.2263
|
| 50 |
+
38 F38 -28.3990 -2.3040 17.2720 F 1 WCX -0.2263
|
| 51 |
+
39 F37 -29.1130 -0.9090 15.6580 F 1 WCX -0.2263
|
| 52 |
+
40 H -27.7692 -0.7167 13.8377 H 1 WCX 0.0291
|
| 53 |
+
41 H -26.0979 -0.5615 13.2429 H 1 WCX 0.0291
|
| 54 |
+
42 H -27.0172 -2.0553 12.9355 H 1 WCX 0.0291
|
| 55 |
+
43 H -27.0457 -2.5395 15.3864 H 1 WCX 0.0895
|
| 56 |
+
44 H -26.2927 -3.2591 17.0605 H 1 WCX 0.0503
|
| 57 |
+
45 H -24.9301 -7.0778 19.1769 H 1 WCX 0.1367
|
| 58 |
+
46 H -25.8723 -1.9635 18.8680 H 1 WCX 0.0543
|
| 59 |
+
47 H -27.1280 -0.7468 20.7432 H 1 WCX 0.0494
|
| 60 |
+
48 H -29.3843 -3.7133 22.9375 H 1 WCX 0.0645
|
| 61 |
+
49 H -31.0523 -2.7312 24.4055 H 1 WCX 0.0274
|
| 62 |
+
50 H -30.8972 -1.9096 22.8127 H 1 WCX 0.0274
|
| 63 |
+
51 H -31.1634 -0.3911 24.8188 H 1 WCX 0.0018
|
| 64 |
+
52 H -29.6810 -0.0976 23.7874 H 1 WCX 0.0018
|
| 65 |
+
53 H -28.5930 1.1260 25.7881 H 1 WCX -0.0019
|
| 66 |
+
54 H -30.0335 0.8166 26.7883 H 1 WCX -0.0019
|
| 67 |
+
55 H -28.4448 0.1945 27.2985 H 1 WCX -0.0019
|
| 68 |
+
56 H -27.6013 -1.7594 26.4586 H 1 WCX 0.0018
|
| 69 |
+
57 H -27.4400 -1.0420 24.8021 H 1 WCX 0.0018
|
| 70 |
+
58 H -27.3598 -3.5066 24.6632 H 1 WCX 0.0274
|
| 71 |
+
59 H -28.8994 -3.6308 25.5384 H 1 WCX 0.0274
|
| 72 |
+
60 H -27.4836 -4.5708 22.9378 H 1 WCX 0.0462
|
| 73 |
+
61 H -22.9734 -5.9422 18.3618 H 1 WCX 0.0497
|
| 74 |
+
62 H -21.7093 -5.4437 16.1656 H 1 WCX 0.0622
|
| 75 |
+
63 H -22.4065 -2.7505 12.1660 H 1 WCX 0.1801
|
| 76 |
+
64 H -23.8520 -2.4325 13.1308 H 1 WCX 0.1801
|
| 77 |
+
65 H -23.9518 -0.3622 15.3599 H 1 WCX 0.0637
|
| 78 |
+
66 H -23.5504 1.5136 17.0385 H 1 WCX 0.0834
|
| 79 |
+
67 H -25.4081 2.2099 18.6686 H 1 WCX 0.0648
|
| 80 |
+
68 H -27.7158 1.0498 18.5907 H 1 WCX 0.0820
|
| 81 |
+
@<TRIPOS>BOND
|
| 82 |
+
1 2 1 1
|
| 83 |
+
2 3 2 1
|
| 84 |
+
3 2 30 1
|
| 85 |
+
4 4 3 1
|
| 86 |
+
5 5 4 ar
|
| 87 |
+
6 4 26 ar
|
| 88 |
+
7 6 5 ar
|
| 89 |
+
8 9 6 1
|
| 90 |
+
9 6 24 ar
|
| 91 |
+
10 8 7 2
|
| 92 |
+
11 7 23 1
|
| 93 |
+
12 8 9 1
|
| 94 |
+
13 9 10 1
|
| 95 |
+
14 10 11 ar
|
| 96 |
+
15 10 23 ar
|
| 97 |
+
16 11 12 ar
|
| 98 |
+
17 12 13 ar
|
| 99 |
+
18 13 14 1
|
| 100 |
+
19 13 22 ar
|
| 101 |
+
20 14 15 1
|
| 102 |
+
21 15 16 1
|
| 103 |
+
22 15 21 1
|
| 104 |
+
23 16 17 1
|
| 105 |
+
24 17 18 1
|
| 106 |
+
25 18 19 1
|
| 107 |
+
26 18 20 1
|
| 108 |
+
27 20 21 1
|
| 109 |
+
28 22 23 ar
|
| 110 |
+
29 24 25 ar
|
| 111 |
+
30 25 26 ar
|
| 112 |
+
31 26 27 1
|
| 113 |
+
32 27 28 am
|
| 114 |
+
33 27 29 2
|
| 115 |
+
34 30 31 ar
|
| 116 |
+
35 30 35 ar
|
| 117 |
+
36 31 32 ar
|
| 118 |
+
37 32 33 ar
|
| 119 |
+
38 33 34 ar
|
| 120 |
+
39 34 35 ar
|
| 121 |
+
40 35 36 1
|
| 122 |
+
41 36 37 1
|
| 123 |
+
42 36 38 1
|
| 124 |
+
43 36 39 1
|
| 125 |
+
44 1 40 1
|
| 126 |
+
45 1 41 1
|
| 127 |
+
46 1 42 1
|
| 128 |
+
47 2 43 1
|
| 129 |
+
48 5 44 1
|
| 130 |
+
49 8 45 1
|
| 131 |
+
50 11 46 1
|
| 132 |
+
51 12 47 1
|
| 133 |
+
52 15 48 1
|
| 134 |
+
53 16 49 1
|
| 135 |
+
54 16 50 1
|
| 136 |
+
55 17 51 1
|
| 137 |
+
56 17 52 1
|
| 138 |
+
57 19 53 1
|
| 139 |
+
58 19 54 1
|
| 140 |
+
59 19 55 1
|
| 141 |
+
60 20 56 1
|
| 142 |
+
61 20 57 1
|
| 143 |
+
62 21 58 1
|
| 144 |
+
63 21 59 1
|
| 145 |
+
64 22 60 1
|
| 146 |
+
65 24 61 1
|
| 147 |
+
66 25 62 1
|
| 148 |
+
67 28 63 1
|
| 149 |
+
68 28 64 1
|
| 150 |
+
69 31 65 1
|
| 151 |
+
70 32 66 1
|
| 152 |
+
71 33 67 1
|
| 153 |
+
72 34 68 1
|
| 154 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 155 |
+
1 WCX 1
|
| 156 |
+
|
2xnp/2xnp_ligand.sdf
ADDED
|
@@ -0,0 +1,148 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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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 |
+
2xnp_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
69 73 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
-26.8380 -1.2510 13.6490 C 0 0 0 0 0
|
| 6 |
+
-26.3110 -1.8480 14.9740 C 0 0 0 0 0
|
| 7 |
+
-25.0880 -2.4870 14.6880 O 0 0 0 0 0
|
| 8 |
+
-24.5630 -3.4050 15.6230 C 0 0 0 0 0
|
| 9 |
+
-25.3160 -3.7060 16.8750 C 0 0 0 0 0
|
| 10 |
+
-24.6990 -4.6340 17.8670 C 0 0 0 0 0
|
| 11 |
+
-26.0410 -6.0280 20.8390 N 0 0 0 0 0
|
| 12 |
+
-25.3470 -6.1620 19.5960 C 0 0 0 0 0
|
| 13 |
+
-25.3090 -4.9020 19.0310 N 0 0 0 0 0
|
| 14 |
+
-25.9620 -3.9740 19.8690 C 0 0 0 0 0
|
| 15 |
+
-26.2190 -2.5100 19.7450 C 0 0 0 0 0
|
| 16 |
+
-26.9360 -1.8180 20.8040 C 0 0 0 0 0
|
| 17 |
+
-27.3880 -2.5920 21.9420 C 0 0 0 0 0
|
| 18 |
+
-28.0810 -1.9690 23.0030 O 0 0 0 0 0
|
| 19 |
+
-29.0850 -2.8440 23.5230 C 0 0 0 0 0
|
| 20 |
+
-30.4220 -2.1050 23.7740 C 0 0 0 0 0
|
| 21 |
+
-30.1890 -0.7550 24.4930 C 0 0 0 0 0
|
| 22 |
+
-29.3360 -0.8500 25.6920 N 0 3 0 0 0
|
| 23 |
+
-29.0850 0.4060 26.4420 C 0 0 0 0 0
|
| 24 |
+
-28.0690 -1.6130 25.4850 C 0 0 0 0 0
|
| 25 |
+
-28.3150 -3.0170 24.8530 C 0 0 0 0 0
|
| 26 |
+
-27.1430 -4.0200 22.0610 C 0 0 0 0 0
|
| 27 |
+
-26.4270 -4.7070 20.9760 C 0 0 0 0 0
|
| 28 |
+
-23.4020 -5.2640 17.6240 C 0 0 0 0 0
|
| 29 |
+
-22.6720 -4.9710 16.3600 C 0 0 0 0 0
|
| 30 |
+
-23.2520 -4.0380 15.3660 C 0 0 0 0 0
|
| 31 |
+
-22.4350 -3.7670 14.0760 C 0 0 0 0 0
|
| 32 |
+
-22.9500 -2.8950 13.0170 N 0 0 0 0 0
|
| 33 |
+
-21.3930 -4.3080 13.9570 O 0 0 0 0 0
|
| 34 |
+
-26.0460 -0.7240 16.0120 C 0 0 0 0 0
|
| 35 |
+
-24.7430 -0.0600 16.0460 C 0 0 0 0 0
|
| 36 |
+
-24.5160 1.0090 17.0070 C 0 0 0 0 0
|
| 37 |
+
-25.5930 1.4160 17.9450 C 0 0 0 0 0
|
| 38 |
+
-26.9240 0.7480 17.9050 C 0 0 0 0 0
|
| 39 |
+
-27.1460 -0.2940 16.9540 C 0 0 0 0 0
|
| 40 |
+
-28.5360 -0.9970 16.9110 C 0 0 0 0 0
|
| 41 |
+
-29.3350 -0.3830 17.8090 F 0 0 0 0 0
|
| 42 |
+
-28.3990 -2.3040 17.2720 F 0 0 0 0 0
|
| 43 |
+
-29.1130 -0.9090 15.6580 F 0 0 0 0 0
|
| 44 |
+
-27.7692 -0.7167 13.8377 H 0 0 0 0 0
|
| 45 |
+
-26.0979 -0.5615 13.2429 H 0 0 0 0 0
|
| 46 |
+
-27.0172 -2.0553 12.9355 H 0 0 0 0 0
|
| 47 |
+
-27.0457 -2.5395 15.3864 H 0 0 0 0 0
|
| 48 |
+
-26.2927 -3.2591 17.0605 H 0 0 0 0 0
|
| 49 |
+
-24.9301 -7.0778 19.1769 H 0 0 0 0 0
|
| 50 |
+
-25.8723 -1.9635 18.8680 H 0 0 0 0 0
|
| 51 |
+
-27.1280 -0.7468 20.7432 H 0 0 0 0 0
|
| 52 |
+
-29.3843 -3.7133 22.9375 H 0 0 0 0 0
|
| 53 |
+
-31.0523 -2.7312 24.4055 H 0 0 0 0 0
|
| 54 |
+
-30.8972 -1.9096 22.8127 H 0 0 0 0 0
|
| 55 |
+
-31.1634 -0.3911 24.8188 H 0 0 0 0 0
|
| 56 |
+
-29.6810 -0.0976 23.7874 H 0 0 0 0 0
|
| 57 |
+
-29.9388 -1.3989 26.3050 H 0 0 0 0 0
|
| 58 |
+
-28.5930 1.1260 25.7881 H 0 0 0 0 0
|
| 59 |
+
-30.0335 0.8166 26.7883 H 0 0 0 0 0
|
| 60 |
+
-28.4448 0.1945 27.2985 H 0 0 0 0 0
|
| 61 |
+
-27.6013 -1.7594 26.4586 H 0 0 0 0 0
|
| 62 |
+
-27.4400 -1.0420 24.8021 H 0 0 0 0 0
|
| 63 |
+
-27.3598 -3.5066 24.6632 H 0 0 0 0 0
|
| 64 |
+
-28.8994 -3.6308 25.5384 H 0 0 0 0 0
|
| 65 |
+
-27.4836 -4.5708 22.9378 H 0 0 0 0 0
|
| 66 |
+
-22.9734 -5.9422 18.3618 H 0 0 0 0 0
|
| 67 |
+
-21.7093 -5.4437 16.1656 H 0 0 0 0 0
|
| 68 |
+
-22.4065 -2.7505 12.1660 H 0 0 0 0 0
|
| 69 |
+
-23.8520 -2.4325 13.1308 H 0 0 0 0 0
|
| 70 |
+
-23.9518 -0.3622 15.3599 H 0 0 0 0 0
|
| 71 |
+
-23.5504 1.5136 17.0385 H 0 0 0 0 0
|
| 72 |
+
-25.4081 2.2099 18.6686 H 0 0 0 0 0
|
| 73 |
+
-27.7158 1.0498 18.5907 H 0 0 0 0 0
|
| 74 |
+
2 1 1 0 0 0
|
| 75 |
+
3 2 1 0 0 0
|
| 76 |
+
2 30 1 0 0 0
|
| 77 |
+
4 3 1 0 0 0
|
| 78 |
+
5 4 4 0 0 0
|
| 79 |
+
4 26 4 0 0 0
|
| 80 |
+
6 5 4 0 0 0
|
| 81 |
+
9 6 1 0 0 0
|
| 82 |
+
6 24 4 0 0 0
|
| 83 |
+
8 7 4 0 0 0
|
| 84 |
+
7 23 4 0 0 0
|
| 85 |
+
8 9 4 0 0 0
|
| 86 |
+
9 10 4 0 0 0
|
| 87 |
+
10 11 4 0 0 0
|
| 88 |
+
10 23 4 0 0 0
|
| 89 |
+
11 12 4 0 0 0
|
| 90 |
+
12 13 4 0 0 0
|
| 91 |
+
13 14 1 0 0 0
|
| 92 |
+
13 22 4 0 0 0
|
| 93 |
+
14 15 1 0 0 0
|
| 94 |
+
15 16 1 0 0 0
|
| 95 |
+
15 21 1 0 0 0
|
| 96 |
+
16 17 1 0 0 0
|
| 97 |
+
17 18 1 0 0 0
|
| 98 |
+
18 19 1 0 0 0
|
| 99 |
+
18 20 1 0 0 0
|
| 100 |
+
20 21 1 0 0 0
|
| 101 |
+
22 23 4 0 0 0
|
| 102 |
+
24 25 4 0 0 0
|
| 103 |
+
25 26 4 0 0 0
|
| 104 |
+
26 27 1 0 0 0
|
| 105 |
+
27 28 1 0 0 0
|
| 106 |
+
27 29 2 0 0 0
|
| 107 |
+
30 31 4 0 0 0
|
| 108 |
+
30 35 4 0 0 0
|
| 109 |
+
31 32 4 0 0 0
|
| 110 |
+
32 33 4 0 0 0
|
| 111 |
+
33 34 4 0 0 0
|
| 112 |
+
34 35 4 0 0 0
|
| 113 |
+
35 36 1 0 0 0
|
| 114 |
+
36 37 1 0 0 0
|
| 115 |
+
36 38 1 0 0 0
|
| 116 |
+
36 39 1 0 0 0
|
| 117 |
+
1 40 1 0 0 0
|
| 118 |
+
1 41 1 0 0 0
|
| 119 |
+
1 42 1 0 0 0
|
| 120 |
+
2 43 1 0 0 0
|
| 121 |
+
5 44 1 0 0 0
|
| 122 |
+
8 45 1 0 0 0
|
| 123 |
+
11 46 1 0 0 0
|
| 124 |
+
12 47 1 0 0 0
|
| 125 |
+
15 48 1 0 0 0
|
| 126 |
+
16 49 1 0 0 0
|
| 127 |
+
16 50 1 0 0 0
|
| 128 |
+
17 51 1 0 0 0
|
| 129 |
+
17 52 1 0 0 0
|
| 130 |
+
18 53 1 0 0 0
|
| 131 |
+
19 54 1 0 0 0
|
| 132 |
+
19 55 1 0 0 0
|
| 133 |
+
19 56 1 0 0 0
|
| 134 |
+
20 57 1 0 0 0
|
| 135 |
+
20 58 1 0 0 0
|
| 136 |
+
21 59 1 0 0 0
|
| 137 |
+
21 60 1 0 0 0
|
| 138 |
+
22 61 1 0 0 0
|
| 139 |
+
24 62 1 0 0 0
|
| 140 |
+
25 63 1 0 0 0
|
| 141 |
+
28 64 1 0 0 0
|
| 142 |
+
28 65 1 0 0 0
|
| 143 |
+
31 66 1 0 0 0
|
| 144 |
+
32 67 1 0 0 0
|
| 145 |
+
33 68 1 0 0 0
|
| 146 |
+
34 69 1 0 0 0
|
| 147 |
+
M END
|
| 148 |
+
$$$$
|
2xnp/2xnp_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
2xnp/2xnp_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
2yak/2yak_ligand.mol2
ADDED
|
@@ -0,0 +1,152 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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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 21:13:07 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
2yak_ligand
|
| 7 |
+
64 72 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 C -11.0700 -12.0330 20.3670 C.1 1 OSV -0.2790
|
| 14 |
+
2 N -10.8450 -11.1470 19.6550 N.2 1 OSV -0.5665
|
| 15 |
+
3 S -11.4610 -13.3430 21.4510 S.2 1 OSV -0.1546
|
| 16 |
+
4 C6 -14.6070 -8.9640 18.2810 C.3 1 OSV 0.0003
|
| 17 |
+
5 C7 -13.9120 -8.1130 17.2150 C.3 1 OSV 0.0026
|
| 18 |
+
6 C8 -11.5360 -7.1840 17.1280 C.3 1 OSV 0.0003
|
| 19 |
+
7 C9 -11.2280 -6.8970 18.6330 C.3 1 OSV -0.0273
|
| 20 |
+
8 C10 -11.7990 -8.1880 20.8320 C.3 1 OSV -0.2664
|
| 21 |
+
9 C11 -13.2690 -8.5370 20.5430 C.3 1 OSV -0.1235
|
| 22 |
+
10 S16 -13.3920 -9.5760 19.2480 S.3 1 OSV -0.1916
|
| 23 |
+
11 S17 -12.3460 -8.6380 16.9560 S.3 1 OSV -0.1592
|
| 24 |
+
12 S18 -10.9840 -8.3470 19.4230 S.3 1 OSV -0.3489
|
| 25 |
+
13 CAA -14.8370 -17.5040 15.2610 C.3 1 OSV -0.0350
|
| 26 |
+
14 CAB -14.6830 -15.8320 13.1320 C.3 1 OSV -0.0350
|
| 27 |
+
15 OAC -7.5290 -12.0560 12.6590 O.2 1 OSV -0.4095
|
| 28 |
+
16 OAD -11.2350 -14.5830 12.6520 O.2 1 OSV -0.3983
|
| 29 |
+
17 F1 -6.6240 -8.5240 16.0780 F 1 OSV -0.1963
|
| 30 |
+
18 CAF -15.0770 -13.6960 16.8990 C.ar 1 OSV -0.0439
|
| 31 |
+
19 CAG -14.2510 -12.6990 17.3520 C.ar 1 OSV -0.0455
|
| 32 |
+
20 CAH -8.6710 -9.0750 17.1290 C.ar 1 OSV -0.0263
|
| 33 |
+
21 CAI -7.9630 -10.2720 15.1240 C.ar 1 OSV -0.0606
|
| 34 |
+
22 CAJ -13.5190 -14.1580 15.0780 C.ar 1 OSV -0.0424
|
| 35 |
+
23 NAK -9.8760 -9.8660 17.1220 N.ar 1 OSV -0.3719
|
| 36 |
+
24 NAL -9.2710 -13.4700 12.3830 N.am 1 OSV -0.2198
|
| 37 |
+
25 NAM -12.1900 -11.5680 16.9670 N.pl3 1 OSV -0.1621
|
| 38 |
+
26 OAN -15.6340 -15.4330 15.4590 O.3 1 OSV -0.3240
|
| 39 |
+
27 CAO -7.7390 -9.2830 16.1140 C.ar 1 OSV 0.1011
|
| 40 |
+
28 CAP -14.7070 -14.4490 15.8070 C.ar 1 OSV 0.0764
|
| 41 |
+
29 CAQ -8.6210 -12.5060 13.0330 C.2 1 OSV 0.1796
|
| 42 |
+
30 CAR -10.4220 -13.7230 13.0390 C.2 1 OSV 0.1915
|
| 43 |
+
31 CAS -13.0770 -12.4650 16.6800 C.ar 1 OSV 0.0831
|
| 44 |
+
32 CAT -12.6760 -13.1730 15.5310 C.ar 1 OSV -0.0185
|
| 45 |
+
33 CAU -9.1090 -11.0760 15.1410 C.ar 1 OSV -0.0511
|
| 46 |
+
34 CAV -10.0430 -10.8690 16.1350 C.ar 1 OSV 0.0133
|
| 47 |
+
35 CAW -11.1850 -11.6420 16.1260 C.ar 1 OSV 0.0845
|
| 48 |
+
36 CAX -9.3520 -12.0810 14.1720 C.ar 1 OSV 0.0005
|
| 49 |
+
37 CAY -10.5180 -12.8790 14.1760 C.ar 1 OSV 0.0026
|
| 50 |
+
38 CAZ -11.4530 -12.6410 15.1550 C.ar 1 OSV -0.0253
|
| 51 |
+
39 CBA -15.4270 -16.4060 14.3630 C.3 1 OSV 0.0729
|
| 52 |
+
40 RU -11.6880 -9.8710 18.2930 Ru 1 OSV 6.0000
|
| 53 |
+
41 H -15.1907 -9.7649 17.8271 H 1 OSV 0.0383
|
| 54 |
+
42 H -15.3116 -8.3694 18.8624 H 1 OSV 0.0383
|
| 55 |
+
43 H -13.8818 -7.0789 17.5582 H 1 OSV 0.0384
|
| 56 |
+
44 H -14.4684 -8.1989 16.2816 H 1 OSV 0.0384
|
| 57 |
+
45 H -10.5952 -7.2381 16.5802 H 1 OSV 0.0383
|
| 58 |
+
46 H -12.1640 -6.3829 16.7381 H 1 OSV 0.0383
|
| 59 |
+
47 H -12.0667 -6.3680 19.0857 H 1 OSV 0.0359
|
| 60 |
+
48 H -10.3339 -6.2789 18.7141 H 1 OSV 0.0359
|
| 61 |
+
49 H -11.3800 -7.8911 21.7934 H 1 OSV -0.1954
|
| 62 |
+
50 H -13.8065 -7.6186 20.3068 H 1 OSV 0.0035
|
| 63 |
+
51 H -13.6926 -9.0224 21.4223 H 1 OSV 0.0035
|
| 64 |
+
52 H -14.6483 -18.3968 14.6648 H 1 OSV 0.0258
|
| 65 |
+
53 H -13.9018 -17.1520 15.6964 H 1 OSV 0.0258
|
| 66 |
+
54 H -15.5437 -17.7396 16.0567 H 1 OSV 0.0258
|
| 67 |
+
55 H -13.7398 -15.3898 13.4528 H 1 OSV 0.0258
|
| 68 |
+
56 H -14.4863 -16.6346 12.4212 H 1 OSV 0.0258
|
| 69 |
+
57 H -15.3011 -15.0691 12.6587 H 1 OSV 0.0258
|
| 70 |
+
58 H -16.0239 -13.8918 17.4021 H 1 OSV 0.0506
|
| 71 |
+
59 H -14.5207 -12.1059 18.2258 H 1 OSV 0.0509
|
| 72 |
+
60 H -8.4934 -8.3335 17.9079 H 1 OSV 0.0462
|
| 73 |
+
61 H -7.2269 -10.4097 14.3320 H 1 OSV 0.0278
|
| 74 |
+
62 H -13.2811 -14.7114 14.1696 H 1 OSV 0.0476
|
| 75 |
+
63 H -8.9526 -13.9372 11.5340 H 1 OSV 0.2177
|
| 76 |
+
64 H -16.2576 -16.7651 13.7553 H 1 OSV 0.0639
|
| 77 |
+
@<TRIPOS>BOND
|
| 78 |
+
1 2 1 2
|
| 79 |
+
2 1 3 2
|
| 80 |
+
3 5 4 1
|
| 81 |
+
4 10 4 1
|
| 82 |
+
5 11 5 1
|
| 83 |
+
6 7 6 1
|
| 84 |
+
7 11 6 1
|
| 85 |
+
8 12 7 1
|
| 86 |
+
9 8 9 1
|
| 87 |
+
10 12 8 1
|
| 88 |
+
11 10 9 1
|
| 89 |
+
12 39 13 1
|
| 90 |
+
13 39 14 1
|
| 91 |
+
14 29 15 2
|
| 92 |
+
15 30 16 2
|
| 93 |
+
16 27 17 1
|
| 94 |
+
17 19 18 ar
|
| 95 |
+
18 28 18 ar
|
| 96 |
+
19 31 19 ar
|
| 97 |
+
20 23 20 ar
|
| 98 |
+
21 20 27 ar
|
| 99 |
+
22 27 21 ar
|
| 100 |
+
23 33 21 ar
|
| 101 |
+
24 22 28 ar
|
| 102 |
+
25 32 22 ar
|
| 103 |
+
26 23 34 ar
|
| 104 |
+
27 29 24 am
|
| 105 |
+
28 30 24 am
|
| 106 |
+
29 25 31 1
|
| 107 |
+
30 35 25 1
|
| 108 |
+
31 28 26 1
|
| 109 |
+
32 26 39 1
|
| 110 |
+
33 36 29 1
|
| 111 |
+
34 37 30 1
|
| 112 |
+
35 32 31 ar
|
| 113 |
+
36 38 32 1
|
| 114 |
+
37 34 33 ar
|
| 115 |
+
38 33 36 ar
|
| 116 |
+
39 34 35 ar
|
| 117 |
+
40 35 38 ar
|
| 118 |
+
41 36 37 ar
|
| 119 |
+
42 38 37 ar
|
| 120 |
+
43 40 2 1
|
| 121 |
+
44 40 10 1
|
| 122 |
+
45 40 11 1
|
| 123 |
+
46 40 12 1
|
| 124 |
+
47 40 23 1
|
| 125 |
+
48 40 25 1
|
| 126 |
+
49 4 41 1
|
| 127 |
+
50 4 42 1
|
| 128 |
+
51 5 43 1
|
| 129 |
+
52 5 44 1
|
| 130 |
+
53 6 45 1
|
| 131 |
+
54 6 46 1
|
| 132 |
+
55 7 47 1
|
| 133 |
+
56 7 48 1
|
| 134 |
+
57 8 49 1
|
| 135 |
+
58 9 50 1
|
| 136 |
+
59 9 51 1
|
| 137 |
+
60 13 52 1
|
| 138 |
+
61 13 53 1
|
| 139 |
+
62 13 54 1
|
| 140 |
+
63 14 55 1
|
| 141 |
+
64 14 56 1
|
| 142 |
+
65 14 57 1
|
| 143 |
+
66 18 58 1
|
| 144 |
+
67 19 59 1
|
| 145 |
+
68 20 60 1
|
| 146 |
+
69 21 61 1
|
| 147 |
+
70 22 62 1
|
| 148 |
+
71 24 63 1
|
| 149 |
+
72 39 64 1
|
| 150 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 151 |
+
1 OSV 1
|
| 152 |
+
|
2yak/2yak_ligand.sdf
ADDED
|
@@ -0,0 +1,144 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
2yak_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
65 73 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
-11.0700 -12.0330 20.3670 C 0 0 0 0 0
|
| 6 |
+
-10.8450 -11.1470 19.6550 N 0 0 0 0 0
|
| 7 |
+
-11.4610 -13.3430 21.4510 S 0 0 0 0 0
|
| 8 |
+
-14.6070 -8.9640 18.2810 C 0 0 0 0 0
|
| 9 |
+
-13.9120 -8.1130 17.2150 C 0 0 0 0 0
|
| 10 |
+
-11.5360 -7.1840 17.1280 C 0 0 0 0 0
|
| 11 |
+
-11.2280 -6.8970 18.6330 C 0 0 0 0 0
|
| 12 |
+
-11.7990 -8.1880 20.8320 C 0 0 0 0 0
|
| 13 |
+
-13.2690 -8.5370 20.5430 C 0 0 0 0 0
|
| 14 |
+
-13.3920 -9.5760 19.2480 S 0 0 0 0 0
|
| 15 |
+
-12.3460 -8.6380 16.9560 S 0 0 0 0 0
|
| 16 |
+
-10.9840 -8.3470 19.4230 S 0 0 0 0 0
|
| 17 |
+
-14.8370 -17.5040 15.2610 C 0 0 0 0 0
|
| 18 |
+
-14.6830 -15.8320 13.1320 C 0 0 0 0 0
|
| 19 |
+
-7.5290 -12.0560 12.6590 O 0 0 0 0 0
|
| 20 |
+
-11.2350 -14.5830 12.6520 O 0 0 0 0 0
|
| 21 |
+
-6.6240 -8.5240 16.0780 F 0 0 0 0 0
|
| 22 |
+
-15.0770 -13.6960 16.8990 C 0 0 0 0 0
|
| 23 |
+
-14.2510 -12.6990 17.3520 C 0 0 0 0 0
|
| 24 |
+
-8.6710 -9.0750 17.1290 C 0 0 0 0 0
|
| 25 |
+
-7.9630 -10.2720 15.1240 C 0 0 0 0 0
|
| 26 |
+
-13.5190 -14.1580 15.0780 C 0 0 0 0 0
|
| 27 |
+
-9.8760 -9.8660 17.1220 N 0 0 0 0 0
|
| 28 |
+
-9.2710 -13.4700 12.3830 N 0 0 0 0 0
|
| 29 |
+
-12.1900 -11.5680 16.9670 N 0 0 0 0 0
|
| 30 |
+
-15.6340 -15.4330 15.4590 O 0 0 0 0 0
|
| 31 |
+
-7.7390 -9.2830 16.1140 C 0 0 0 0 0
|
| 32 |
+
-14.7070 -14.4490 15.8070 C 0 0 0 0 0
|
| 33 |
+
-8.6210 -12.5060 13.0330 C 0 0 0 0 0
|
| 34 |
+
-10.4220 -13.7230 13.0390 C 0 0 0 0 0
|
| 35 |
+
-13.0770 -12.4650 16.6800 C 0 0 0 0 0
|
| 36 |
+
-12.6760 -13.1730 15.5310 C 0 0 0 0 0
|
| 37 |
+
-9.1090 -11.0760 15.1410 C 0 0 0 0 0
|
| 38 |
+
-10.0430 -10.8690 16.1350 C 0 0 0 0 0
|
| 39 |
+
-11.1850 -11.6420 16.1260 C 0 0 0 0 0
|
| 40 |
+
-9.3520 -12.0810 14.1720 C 0 0 0 0 0
|
| 41 |
+
-10.5180 -12.8790 14.1760 C 0 0 0 0 0
|
| 42 |
+
-11.4530 -12.6410 15.1550 C 0 0 0 0 0
|
| 43 |
+
-15.4270 -16.4060 14.3630 C 0 0 0 0 0
|
| 44 |
+
-11.6880 -9.8710 18.2930 Ru 0 0 0 0 0
|
| 45 |
+
-15.1907 -9.7649 17.8271 H 0 0 0 0 0
|
| 46 |
+
-15.3116 -8.3694 18.8624 H 0 0 0 0 0
|
| 47 |
+
-13.8818 -7.0789 17.5582 H 0 0 0 0 0
|
| 48 |
+
-14.4684 -8.1989 16.2816 H 0 0 0 0 0
|
| 49 |
+
-10.5952 -7.2381 16.5802 H 0 0 0 0 0
|
| 50 |
+
-12.1640 -6.3829 16.7381 H 0 0 0 0 0
|
| 51 |
+
-12.0667 -6.3680 19.0857 H 0 0 0 0 0
|
| 52 |
+
-10.3339 -6.2789 18.7141 H 0 0 0 0 0
|
| 53 |
+
-11.3874 -8.8514 21.5926 H 0 0 0 0 0
|
| 54 |
+
-11.7121 -7.1713 21.2152 H 0 0 0 0 0
|
| 55 |
+
-13.8065 -7.6186 20.3068 H 0 0 0 0 0
|
| 56 |
+
-13.6926 -9.0224 21.4223 H 0 0 0 0 0
|
| 57 |
+
-14.6483 -18.3968 14.6648 H 0 0 0 0 0
|
| 58 |
+
-13.9018 -17.1520 15.6964 H 0 0 0 0 0
|
| 59 |
+
-15.5437 -17.7396 16.0567 H 0 0 0 0 0
|
| 60 |
+
-13.7398 -15.3898 13.4528 H 0 0 0 0 0
|
| 61 |
+
-14.4863 -16.6346 12.4212 H 0 0 0 0 0
|
| 62 |
+
-15.3011 -15.0691 12.6587 H 0 0 0 0 0
|
| 63 |
+
-16.0239 -13.8918 17.4021 H 0 0 0 0 0
|
| 64 |
+
-14.5207 -12.1059 18.2258 H 0 0 0 0 0
|
| 65 |
+
-8.4934 -8.3335 17.9079 H 0 0 0 0 0
|
| 66 |
+
-7.2269 -10.4097 14.3320 H 0 0 0 0 0
|
| 67 |
+
-13.2811 -14.7114 14.1696 H 0 0 0 0 0
|
| 68 |
+
-8.9526 -13.9372 11.5340 H 0 0 0 0 0
|
| 69 |
+
-16.2576 -16.7651 13.7553 H 0 0 0 0 0
|
| 70 |
+
2 1 2 0 0 0
|
| 71 |
+
1 3 2 0 0 0
|
| 72 |
+
5 4 1 0 0 0
|
| 73 |
+
10 4 1 0 0 0
|
| 74 |
+
11 5 1 0 0 0
|
| 75 |
+
7 6 1 0 0 0
|
| 76 |
+
11 6 1 0 0 0
|
| 77 |
+
12 7 1 0 0 0
|
| 78 |
+
8 9 1 0 0 0
|
| 79 |
+
12 8 1 0 0 0
|
| 80 |
+
10 9 1 0 0 0
|
| 81 |
+
39 13 1 0 0 0
|
| 82 |
+
39 14 1 0 0 0
|
| 83 |
+
29 15 2 0 0 0
|
| 84 |
+
30 16 2 0 0 0
|
| 85 |
+
27 17 1 0 0 0
|
| 86 |
+
19 18 4 0 0 0
|
| 87 |
+
28 18 4 0 0 0
|
| 88 |
+
31 19 4 0 0 0
|
| 89 |
+
23 20 4 0 0 0
|
| 90 |
+
20 27 4 0 0 0
|
| 91 |
+
27 21 4 0 0 0
|
| 92 |
+
33 21 4 0 0 0
|
| 93 |
+
22 28 4 0 0 0
|
| 94 |
+
32 22 4 0 0 0
|
| 95 |
+
23 34 4 0 0 0
|
| 96 |
+
29 24 1 0 0 0
|
| 97 |
+
30 24 1 0 0 0
|
| 98 |
+
25 31 4 0 0 0
|
| 99 |
+
35 25 4 0 0 0
|
| 100 |
+
28 26 1 0 0 0
|
| 101 |
+
26 39 1 0 0 0
|
| 102 |
+
36 29 1 0 0 0
|
| 103 |
+
37 30 1 0 0 0
|
| 104 |
+
32 31 4 0 0 0
|
| 105 |
+
38 32 4 0 0 0
|
| 106 |
+
34 33 4 0 0 0
|
| 107 |
+
33 36 4 0 0 0
|
| 108 |
+
34 35 4 0 0 0
|
| 109 |
+
35 38 4 0 0 0
|
| 110 |
+
36 37 4 0 0 0
|
| 111 |
+
38 37 4 0 0 0
|
| 112 |
+
40 2 1 0 0 0
|
| 113 |
+
40 10 1 0 0 0
|
| 114 |
+
40 11 1 0 0 0
|
| 115 |
+
40 12 1 0 0 0
|
| 116 |
+
40 23 1 0 0 0
|
| 117 |
+
40 25 1 0 0 0
|
| 118 |
+
4 41 1 0 0 0
|
| 119 |
+
4 42 1 0 0 0
|
| 120 |
+
5 43 1 0 0 0
|
| 121 |
+
5 44 1 0 0 0
|
| 122 |
+
6 45 1 0 0 0
|
| 123 |
+
6 46 1 0 0 0
|
| 124 |
+
7 47 1 0 0 0
|
| 125 |
+
7 48 1 0 0 0
|
| 126 |
+
8 49 1 0 0 0
|
| 127 |
+
8 50 1 0 0 0
|
| 128 |
+
9 51 1 0 0 0
|
| 129 |
+
9 52 1 0 0 0
|
| 130 |
+
13 53 1 0 0 0
|
| 131 |
+
13 54 1 0 0 0
|
| 132 |
+
13 55 1 0 0 0
|
| 133 |
+
14 56 1 0 0 0
|
| 134 |
+
14 57 1 0 0 0
|
| 135 |
+
14 58 1 0 0 0
|
| 136 |
+
18 59 1 0 0 0
|
| 137 |
+
19 60 1 0 0 0
|
| 138 |
+
20 61 1 0 0 0
|
| 139 |
+
21 62 1 0 0 0
|
| 140 |
+
22 63 1 0 0 0
|
| 141 |
+
24 64 1 0 0 0
|
| 142 |
+
39 65 1 0 0 0
|
| 143 |
+
M END
|
| 144 |
+
$$$$
|
2yak/2yak_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
2yak/2yak_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
2yc5/2yc5_ligand.mol2
ADDED
|
@@ -0,0 +1,76 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:13:05 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
2yc5_ligand
|
| 7 |
+
29 31 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 CL17 13.8850 58.7160 -17.3980 Cl 1 6BC -0.0001
|
| 14 |
+
2 C16 15.3740 58.3100 -18.2180 C.2 1 6BC 0.1513
|
| 15 |
+
3 N18 16.1300 59.3620 -18.5030 N.2 1 6BC -0.2340
|
| 16 |
+
4 C4 17.2570 59.0470 -19.1630 C.2 1 6BC 0.2100
|
| 17 |
+
5 C8 15.6300 56.9630 -18.5150 C.3 1 6BC 0.1536
|
| 18 |
+
6 C6 16.8080 56.7010 -19.2240 C.2 1 6BC 0.2989
|
| 19 |
+
7 O7 17.1600 55.4890 -19.5650 O.2 1 6BC -0.3521
|
| 20 |
+
8 N5 17.6170 57.7940 -19.4710 N.am 1 6BC -0.0797
|
| 21 |
+
9 N19 18.8160 57.7300 -20.1790 N.2 1 6BC -0.1813
|
| 22 |
+
10 C20 19.2400 59.0070 -20.2700 C.2 1 6BC 0.0251
|
| 23 |
+
11 C1 18.2690 59.8020 -19.6510 C.2 1 6BC 0.1206
|
| 24 |
+
12 C2 18.3560 61.1320 -19.5470 C.1 1 6BC 0.0570
|
| 25 |
+
13 N3 18.4310 62.2770 -19.4460 N.1 1 6BC -0.3682
|
| 26 |
+
14 C9 14.6740 55.9010 -18.1090 C.3 1 6BC 0.0210
|
| 27 |
+
15 C10 13.6890 55.3660 -19.1140 C.ar 1 6BC -0.0372
|
| 28 |
+
16 C15 14.0180 55.1840 -20.4390 C.ar 1 6BC -0.0599
|
| 29 |
+
17 C14 13.0420 54.6520 -21.3120 C.ar 1 6BC -0.0686
|
| 30 |
+
18 C13 11.7740 54.3370 -20.8630 C.ar 1 6BC -0.0687
|
| 31 |
+
19 C12 11.4560 54.6000 -19.5340 C.ar 1 6BC -0.0686
|
| 32 |
+
20 C11 12.4320 55.0740 -18.6820 C.ar 1 6BC -0.0599
|
| 33 |
+
21 H1 16.1640 56.8348 -17.5619 H 1 6BC 0.0872
|
| 34 |
+
22 H2 20.1614 59.3531 -20.7359 H 1 6BC 0.0683
|
| 35 |
+
23 H3 14.0879 56.3023 -17.2691 H 1 6BC 0.0491
|
| 36 |
+
24 H4 15.2735 55.0463 -17.7626 H 1 6BC 0.0491
|
| 37 |
+
25 H5 15.0049 55.4434 -20.8047 H 1 6BC 0.0557
|
| 38 |
+
26 H6 13.2932 54.4880 -22.3537 H 1 6BC 0.0599
|
| 39 |
+
27 H7 11.0434 53.8950 -21.5308 H 1 6BC 0.0559
|
| 40 |
+
28 H8 10.4483 54.4336 -19.1707 H 1 6BC 0.0599
|
| 41 |
+
29 H9 12.1900 55.2184 -17.6353 H 1 6BC 0.0557
|
| 42 |
+
@<TRIPOS>BOND
|
| 43 |
+
1 1 2 1
|
| 44 |
+
2 2 3 2
|
| 45 |
+
3 2 5 1
|
| 46 |
+
4 3 4 1
|
| 47 |
+
5 4 8 1
|
| 48 |
+
6 4 11 2
|
| 49 |
+
7 5 6 1
|
| 50 |
+
8 5 14 1
|
| 51 |
+
9 6 7 2
|
| 52 |
+
10 6 8 am
|
| 53 |
+
11 8 9 1
|
| 54 |
+
12 9 10 2
|
| 55 |
+
13 10 11 1
|
| 56 |
+
14 11 12 1
|
| 57 |
+
15 12 13 3
|
| 58 |
+
16 14 15 1
|
| 59 |
+
17 15 16 ar
|
| 60 |
+
18 15 20 ar
|
| 61 |
+
19 16 17 ar
|
| 62 |
+
20 17 18 ar
|
| 63 |
+
21 18 19 ar
|
| 64 |
+
22 19 20 ar
|
| 65 |
+
23 5 21 1
|
| 66 |
+
24 10 22 1
|
| 67 |
+
25 14 23 1
|
| 68 |
+
26 14 24 1
|
| 69 |
+
27 16 25 1
|
| 70 |
+
28 17 26 1
|
| 71 |
+
29 18 27 1
|
| 72 |
+
30 19 28 1
|
| 73 |
+
31 20 29 1
|
| 74 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 75 |
+
1 6BC 1
|
| 76 |
+
|
2yc5/2yc5_ligand.sdf
ADDED
|
@@ -0,0 +1,66 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
2yc5_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
29 31 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
13.8850 58.7160 -17.3980 Cl 0 0 0 0 0
|
| 6 |
+
15.3740 58.3100 -18.2180 C 0 0 0 0 0
|
| 7 |
+
16.1300 59.3620 -18.5030 N 0 0 0 0 0
|
| 8 |
+
17.2570 59.0470 -19.1630 C 0 0 0 0 0
|
| 9 |
+
15.6300 56.9630 -18.5150 C 0 0 0 0 0
|
| 10 |
+
16.8080 56.7010 -19.2240 C 0 0 0 0 0
|
| 11 |
+
17.1600 55.4890 -19.5650 O 0 0 0 0 0
|
| 12 |
+
17.6170 57.7940 -19.4710 N 0 0 0 0 0
|
| 13 |
+
18.8160 57.7300 -20.1790 N 0 0 0 0 0
|
| 14 |
+
19.2400 59.0070 -20.2700 C 0 0 0 0 0
|
| 15 |
+
18.2690 59.8020 -19.6510 C 0 0 0 0 0
|
| 16 |
+
18.3560 61.1320 -19.5470 C 0 0 0 0 0
|
| 17 |
+
18.4310 62.2770 -19.4460 N 0 0 0 0 0
|
| 18 |
+
14.6740 55.9010 -18.1090 C 0 0 0 0 0
|
| 19 |
+
13.6890 55.3660 -19.1140 C 0 0 0 0 0
|
| 20 |
+
14.0180 55.1840 -20.4390 C 0 0 0 0 0
|
| 21 |
+
13.0420 54.6520 -21.3120 C 0 0 0 0 0
|
| 22 |
+
11.7740 54.3370 -20.8630 C 0 0 0 0 0
|
| 23 |
+
11.4560 54.6000 -19.5340 C 0 0 0 0 0
|
| 24 |
+
12.4320 55.0740 -18.6820 C 0 0 0 0 0
|
| 25 |
+
15.3637 55.9721 -18.1472 H 0 0 0 0 0
|
| 26 |
+
20.1623 59.3534 -20.7363 H 0 0 0 0 0
|
| 27 |
+
14.0583 56.3634 -17.3375 H 0 0 0 0 0
|
| 28 |
+
15.3014 55.0466 -17.8549 H 0 0 0 0 0
|
| 29 |
+
15.0104 55.4448 -20.8067 H 0 0 0 0 0
|
| 30 |
+
13.2946 54.4871 -22.3594 H 0 0 0 0 0
|
| 31 |
+
11.0393 53.8926 -21.5345 H 0 0 0 0 0
|
| 32 |
+
10.4428 54.4326 -19.1687 H 0 0 0 0 0
|
| 33 |
+
12.1886 55.2192 -17.6295 H 0 0 0 0 0
|
| 34 |
+
1 2 1 0 0 0
|
| 35 |
+
2 3 2 0 0 0
|
| 36 |
+
2 5 1 0 0 0
|
| 37 |
+
3 4 1 0 0 0
|
| 38 |
+
4 8 4 0 0 0
|
| 39 |
+
4 11 4 0 0 0
|
| 40 |
+
5 6 1 0 0 0
|
| 41 |
+
5 14 1 0 0 0
|
| 42 |
+
6 7 2 0 0 0
|
| 43 |
+
6 8 1 0 0 0
|
| 44 |
+
8 9 4 0 0 0
|
| 45 |
+
9 10 4 0 0 0
|
| 46 |
+
10 11 4 0 0 0
|
| 47 |
+
11 12 1 0 0 0
|
| 48 |
+
12 13 3 0 0 0
|
| 49 |
+
14 15 1 0 0 0
|
| 50 |
+
15 16 4 0 0 0
|
| 51 |
+
15 20 4 0 0 0
|
| 52 |
+
16 17 4 0 0 0
|
| 53 |
+
17 18 4 0 0 0
|
| 54 |
+
18 19 4 0 0 0
|
| 55 |
+
19 20 4 0 0 0
|
| 56 |
+
5 21 1 0 0 0
|
| 57 |
+
10 22 1 0 0 0
|
| 58 |
+
14 23 1 0 0 0
|
| 59 |
+
14 24 1 0 0 0
|
| 60 |
+
16 25 1 0 0 0
|
| 61 |
+
17 26 1 0 0 0
|
| 62 |
+
18 27 1 0 0 0
|
| 63 |
+
19 28 1 0 0 0
|
| 64 |
+
20 29 1 0 0 0
|
| 65 |
+
M END
|
| 66 |
+
$$$$
|
2yc5/2yc5_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
2yc5/2yc5_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
2yke/2yke_ligand.mol2
ADDED
|
@@ -0,0 +1,130 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:13:05 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
2yke_ligand
|
| 7 |
+
54 60 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 C1 8.4630 10.4070 23.5140 C.ar 1 YKE -0.0680
|
| 14 |
+
2 C2 7.3650 9.7460 22.9790 C.ar 1 YKE -0.0680
|
| 15 |
+
3 C3 6.0960 10.2860 23.1210 C.ar 1 YKE -0.0553
|
| 16 |
+
4 C4 8.3350 11.5930 24.2370 C.ar 1 YKE -0.0610
|
| 17 |
+
5 C5 7.0630 12.1610 24.3720 C.ar 1 YKE -0.0129
|
| 18 |
+
6 C6 5.9700 11.5320 23.7090 C.ar 1 YKE 0.0020
|
| 19 |
+
7 C7 4.8690 12.1990 24.4130 C.3 1 YKE 0.1111
|
| 20 |
+
8 C8 6.5840 13.3880 25.0870 C.ar 1 YKE 0.0013
|
| 21 |
+
9 C9 5.2130 13.5490 24.8690 C.ar 1 YKE 0.0062
|
| 22 |
+
10 C10 4.4610 14.5390 25.4730 C.ar 1 YKE -0.0512
|
| 23 |
+
11 C11 5.1110 15.4900 26.2490 C.ar 1 YKE -0.0623
|
| 24 |
+
12 C12 6.4770 15.4050 26.4540 C.ar 1 YKE -0.0499
|
| 25 |
+
13 C13 7.2310 14.3760 25.8720 C.ar 1 YKE 0.0361
|
| 26 |
+
14 C14 8.6730 14.3890 26.1500 C.2 1 YKE 0.1441
|
| 27 |
+
15 N15 9.2020 14.5590 27.3600 N.2 1 YKE -0.2951
|
| 28 |
+
16 N16 9.6390 14.2750 25.2150 N.pl3 1 YKE -0.2421
|
| 29 |
+
17 C17 10.8470 14.4230 25.8780 C.ar 1 YKE 0.1092
|
| 30 |
+
18 C18 10.5500 14.5960 27.2480 C.ar 1 YKE 0.0509
|
| 31 |
+
19 C19 11.6000 14.7550 28.1760 C.ar 1 YKE -0.0358
|
| 32 |
+
20 C20 12.8870 14.7720 27.6800 C.ar 1 YKE -0.0069
|
| 33 |
+
21 N21 13.1230 14.6260 26.3780 N.ar 1 YKE -0.3145
|
| 34 |
+
22 C22 12.1760 14.4240 25.4690 C.ar 1 YKE 0.0318
|
| 35 |
+
23 N23 3.5190 11.7230 24.6080 N.am 1 YKE -0.2590
|
| 36 |
+
24 C24 2.7750 10.6720 24.2640 C.2 1 YKE 0.2109
|
| 37 |
+
25 C25 1.6740 10.3720 25.2240 C.ar 1 YKE 0.0644
|
| 38 |
+
26 O26 2.8840 10.1230 23.1770 O.2 1 YKE -0.3844
|
| 39 |
+
27 C27 2.0090 9.6510 26.3830 C.ar 1 YKE -0.0354
|
| 40 |
+
28 C28 -0.2850 9.6100 27.1520 C.ar 1 YKE -0.0337
|
| 41 |
+
29 C29 1.0350 9.2810 27.3250 C.ar 1 YKE -0.0487
|
| 42 |
+
30 C30 0.3090 10.7340 25.0010 C.ar 1 YKE 0.0247
|
| 43 |
+
31 C31 -0.6630 10.3320 25.9690 C.ar 1 YKE 0.0523
|
| 44 |
+
32 N32 -1.9420 10.6700 25.7710 N.ar 1 YKE -0.2931
|
| 45 |
+
33 C33 -2.3260 11.2620 24.6640 C.ar 1 YKE 0.0119
|
| 46 |
+
34 C34 -1.4630 11.7010 23.6730 C.ar 1 YKE -0.0306
|
| 47 |
+
35 C35 -0.1060 11.4660 23.8600 C.ar 1 YKE -0.0323
|
| 48 |
+
36 H1 9.4514 9.9877 23.3649 H 1 YKE 0.0563
|
| 49 |
+
37 H2 7.5000 8.8090 22.4510 H 1 YKE 0.0597
|
| 50 |
+
38 H3 5.2218 9.7439 22.7789 H 1 YKE 0.0566
|
| 51 |
+
39 H4 9.2022 12.0647 24.6848 H 1 YKE 0.0603
|
| 52 |
+
40 H5 5.1696 11.7374 25.3651 H 1 YKE 0.0918
|
| 53 |
+
41 H6 3.3853 14.5725 25.3436 H 1 YKE 0.0605
|
| 54 |
+
42 H7 4.5468 16.3010 26.6953 H 1 YKE 0.0605
|
| 55 |
+
43 H8 6.9712 16.1446 27.0735 H 1 YKE 0.0619
|
| 56 |
+
44 H9 9.5051 14.1104 24.2071 H 1 YKE 0.2328
|
| 57 |
+
45 H10 11.4035 14.8597 29.2369 H 1 YKE 0.0643
|
| 58 |
+
46 H11 13.7194 14.9064 28.3612 H 1 YKE 0.0705
|
| 59 |
+
47 H12 12.4341 14.2630 24.4285 H 1 YKE 0.0763
|
| 60 |
+
48 H13 2.9905 12.3678 25.1601 H 1 YKE 0.1908
|
| 61 |
+
49 H14 3.0430 9.3740 26.5539 H 1 YKE 0.0709
|
| 62 |
+
50 H15 -1.0269 9.3314 27.8917 H 1 YKE 0.0691
|
| 63 |
+
51 H16 1.3327 8.7243 28.2062 H 1 YKE 0.0667
|
| 64 |
+
52 H17 -3.3884 11.4176 24.5155 H 1 YKE 0.0868
|
| 65 |
+
53 H18 -1.8312 12.2071 22.7879 H 1 YKE 0.0704
|
| 66 |
+
54 H19 0.6217 11.8356 23.1466 H 1 YKE 0.0771
|
| 67 |
+
@<TRIPOS>BOND
|
| 68 |
+
1 1 2 ar
|
| 69 |
+
2 1 4 ar
|
| 70 |
+
3 2 3 ar
|
| 71 |
+
4 3 6 ar
|
| 72 |
+
5 4 5 ar
|
| 73 |
+
6 5 6 ar
|
| 74 |
+
7 5 8 1
|
| 75 |
+
8 6 7 1
|
| 76 |
+
9 7 9 1
|
| 77 |
+
10 7 23 1
|
| 78 |
+
11 8 9 ar
|
| 79 |
+
12 8 13 ar
|
| 80 |
+
13 9 10 ar
|
| 81 |
+
14 10 11 ar
|
| 82 |
+
15 11 12 ar
|
| 83 |
+
16 12 13 ar
|
| 84 |
+
17 13 14 1
|
| 85 |
+
18 14 15 2
|
| 86 |
+
19 14 16 1
|
| 87 |
+
20 15 18 1
|
| 88 |
+
21 16 17 1
|
| 89 |
+
22 17 18 ar
|
| 90 |
+
23 17 22 ar
|
| 91 |
+
24 18 19 ar
|
| 92 |
+
25 19 20 ar
|
| 93 |
+
26 20 21 ar
|
| 94 |
+
27 21 22 ar
|
| 95 |
+
28 23 24 am
|
| 96 |
+
29 24 25 1
|
| 97 |
+
30 24 26 2
|
| 98 |
+
31 25 27 ar
|
| 99 |
+
32 25 30 ar
|
| 100 |
+
33 27 29 ar
|
| 101 |
+
34 29 28 ar
|
| 102 |
+
35 28 31 ar
|
| 103 |
+
36 30 31 ar
|
| 104 |
+
37 30 35 ar
|
| 105 |
+
38 31 32 ar
|
| 106 |
+
39 32 33 ar
|
| 107 |
+
40 33 34 ar
|
| 108 |
+
41 34 35 ar
|
| 109 |
+
42 1 36 1
|
| 110 |
+
43 2 37 1
|
| 111 |
+
44 3 38 1
|
| 112 |
+
45 4 39 1
|
| 113 |
+
46 7 40 1
|
| 114 |
+
47 10 41 1
|
| 115 |
+
48 11 42 1
|
| 116 |
+
49 12 43 1
|
| 117 |
+
50 16 44 1
|
| 118 |
+
51 19 45 1
|
| 119 |
+
52 20 46 1
|
| 120 |
+
53 22 47 1
|
| 121 |
+
54 23 48 1
|
| 122 |
+
55 27 49 1
|
| 123 |
+
56 28 50 1
|
| 124 |
+
57 29 51 1
|
| 125 |
+
58 33 52 1
|
| 126 |
+
59 34 53 1
|
| 127 |
+
60 35 54 1
|
| 128 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 129 |
+
1 YKE 1
|
| 130 |
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2yke/2yke_ligand.sdf
ADDED
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| 1 |
+
2yke_ligand
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| 2 |
+
-I-interpret-
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| 3 |
+
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| 4 |
+
53 59 0 0 0 0 0 0 0 0999 V2000
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| 5 |
+
8.4630 10.4070 23.5140 C 0 0 0 0 0
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| 6 |
+
7.3650 9.7460 22.9790 C 0 0 0 0 0
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| 7 |
+
6.0960 10.2860 23.1210 C 0 0 0 0 0
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| 8 |
+
8.3350 11.5930 24.2370 C 0 0 0 0 0
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| 9 |
+
7.0630 12.1610 24.3720 C 0 0 0 0 0
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| 10 |
+
5.9700 11.5320 23.7090 C 0 0 0 0 0
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| 11 |
+
4.8690 12.1990 24.4130 C 0 0 0 0 0
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| 12 |
+
6.5840 13.3880 25.0870 C 0 0 0 0 0
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| 13 |
+
5.2130 13.5490 24.8690 C 0 0 0 0 0
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| 14 |
+
4.4610 14.5390 25.4730 C 0 0 0 0 0
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| 15 |
+
5.1110 15.4900 26.2490 C 0 0 0 0 0
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| 16 |
+
6.4770 15.4050 26.4540 C 0 0 0 0 0
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| 17 |
+
7.2310 14.3760 25.8720 C 0 0 0 0 0
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| 18 |
+
8.6730 14.3890 26.1500 C 0 0 0 0 0
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| 19 |
+
9.2020 14.5590 27.3600 N 0 0 0 0 0
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| 20 |
+
9.6390 14.2750 25.2150 N 0 0 0 0 0
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| 21 |
+
10.8470 14.4230 25.8780 C 0 0 0 0 0
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| 22 |
+
10.5500 14.5960 27.2480 C 0 0 0 0 0
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| 23 |
+
11.6000 14.7550 28.1760 C 0 0 0 0 0
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| 24 |
+
12.8870 14.7720 27.6800 C 0 0 0 0 0
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| 25 |
+
13.1230 14.6260 26.3780 N 0 0 0 0 0
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| 26 |
+
12.1760 14.4240 25.4690 C 0 0 0 0 0
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| 27 |
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3.5190 11.7230 24.6080 N 0 0 0 0 0
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| 28 |
+
2.7750 10.6720 24.2640 C 0 0 0 0 0
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| 29 |
+
1.6740 10.3720 25.2240 C 0 0 0 0 0
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| 30 |
+
2.8840 10.1230 23.1770 O 0 0 0 0 0
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| 31 |
+
2.0090 9.6510 26.3830 C 0 0 0 0 0
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| 32 |
+
-0.2850 9.6100 27.1520 C 0 0 0 0 0
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| 33 |
+
1.0350 9.2810 27.3250 C 0 0 0 0 0
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| 34 |
+
0.3090 10.7340 25.0010 C 0 0 0 0 0
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| 35 |
+
-0.6630 10.3320 25.9690 C 0 0 0 0 0
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| 36 |
+
-1.9420 10.6700 25.7710 N 0 0 0 0 0
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| 37 |
+
-2.3260 11.2620 24.6640 C 0 0 0 0 0
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| 38 |
+
-1.4630 11.7010 23.6730 C 0 0 0 0 0
|
| 39 |
+
-0.1060 11.4660 23.8600 C 0 0 0 0 0
|
| 40 |
+
9.4569 9.9854 23.3641 H 0 0 0 0 0
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| 41 |
+
7.5008 8.8038 22.4481 H 0 0 0 0 0
|
| 42 |
+
5.2170 9.7409 22.7770 H 0 0 0 0 0
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| 43 |
+
9.2070 12.0673 24.6872 H 0 0 0 0 0
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| 44 |
+
4.5007 11.2030 24.6587 H 0 0 0 0 0
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| 45 |
+
3.3793 14.5727 25.3429 H 0 0 0 0 0
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| 46 |
+
4.5437 16.3054 26.6977 H 0 0 0 0 0
|
| 47 |
+
6.9740 16.1487 27.0769 H 0 0 0 0 0
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| 48 |
+
11.4024 14.8603 29.2428 H 0 0 0 0 0
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| 49 |
+
13.7241 14.9071 28.3650 H 0 0 0 0 0
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| 50 |
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12.4355 14.2622 24.4228 H 0 0 0 0 0
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| 51 |
+
2.9799 12.3807 25.1712 H 0 0 0 0 0
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| 52 |
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3.0487 9.3725 26.5548 H 0 0 0 0 0
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| 53 |
+
-1.0310 9.3298 27.8957 H 0 0 0 0 0
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| 54 |
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1.3343 8.7213 28.2111 H 0 0 0 0 0
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| 55 |
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-3.3943 11.4185 24.5146 H 0 0 0 0 0
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| 56 |
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-1.8332 12.2099 22.7830 H 0 0 0 0 0
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| 57 |
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0.6257 11.8376 23.1426 H 0 0 0 0 0
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| 58 |
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1 2 4 0 0 0
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| 59 |
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1 4 4 0 0 0
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| 60 |
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2 3 4 0 0 0
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| 61 |
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3 6 4 0 0 0
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| 62 |
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4 5 4 0 0 0
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| 63 |
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5 6 4 0 0 0
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| 64 |
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5 8 1 0 0 0
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6 7 1 0 0 0
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| 66 |
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7 9 1 0 0 0
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| 67 |
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7 23 1 0 0 0
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| 68 |
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8 9 4 0 0 0
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8 13 4 0 0 0
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| 70 |
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9 10 4 0 0 0
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| 71 |
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10 11 4 0 0 0
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| 72 |
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| 73 |
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| 74 |
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13 14 1 0 0 0
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| 75 |
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14 15 4 0 0 0
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30 31 4 0 0 0
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30 35 4 0 0 0
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31 32 4 0 0 0
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32 33 4 0 0 0
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33 34 4 0 0 0
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34 35 4 0 0 0
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1 36 1 0 0 0
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| 100 |
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2 37 1 0 0 0
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3 38 1 0 0 0
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4 39 1 0 0 0
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7 40 1 0 0 0
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10 41 1 0 0 0
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11 42 1 0 0 0
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| 106 |
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12 43 1 0 0 0
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| 107 |
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19 44 1 0 0 0
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| 108 |
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20 45 1 0 0 0
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| 109 |
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22 46 1 0 0 0
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| 110 |
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23 47 1 0 0 0
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| 111 |
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27 48 1 0 0 0
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| 112 |
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28 49 1 0 0 0
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| 113 |
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29 50 1 0 0 0
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| 114 |
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33 51 1 0 0 0
|
| 115 |
+
34 52 1 0 0 0
|
| 116 |
+
35 53 1 0 0 0
|
| 117 |
+
M END
|
| 118 |
+
$$$$
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