Add batch 16
Browse filesThis view is limited to 50 files because it contains too many changes.
See raw diff
- 6mja/6mja_ligand.mol2 +367 -0
- 6mja/6mja_ligand.sdf +357 -0
- 6mja/6mja_protein_alphafold_aligned_tr_fix.pdb +0 -0
- 6mja/6mja_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 6mja/6mja_protein_processed_fix.pdb +0 -0
- 6mja/6mja_rdkit_ligand.pdb +243 -0
- 6mji/6mji_ligand.mol2 +355 -0
- 6mji/6mji_ligand.sdf +345 -0
- 6mji/6mji_protein_alphafold_aligned_tr_fix.pdb +0 -0
- 6mji/6mji_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 6mji/6mji_protein_processed_fix.pdb +0 -0
- 6mji/6mji_rdkit_ligand.pdb +232 -0
- 6mjj/6mjj_ligand.mol2 +361 -0
- 6mjj/6mjj_ligand.sdf +351 -0
- 6mjj/6mjj_protein_alphafold_aligned_tr_fix.pdb +0 -0
- 6mjj/6mjj_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 6mjj/6mjj_protein_processed_fix.pdb +0 -0
- 6mjj/6mjj_rdkit_ligand.pdb +240 -0
- 6mjq/6mjq_ligand.mol2 +367 -0
- 6mjq/6mjq_ligand.sdf +357 -0
- 6mjq/6mjq_protein_alphafold_aligned_tr_fix.pdb +0 -0
- 6mjq/6mjq_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 6mjq/6mjq_protein_processed_fix.pdb +0 -0
- 6mjq/6mjq_rdkit_ligand.pdb +243 -0
- 6mo0/6mo0_ligand.mol2 +146 -0
- 6mo0/6mo0_ligand.sdf +136 -0
- 6mo0/6mo0_protein_alphafold_aligned_tr_fix.pdb +0 -0
- 6mo0/6mo0_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 6mo0/6mo0_protein_processed_fix.pdb +0 -0
- 6mo0/6mo0_rdkit_ligand.pdb +97 -0
- 6mo2/6mo2_ligand.mol2 +146 -0
- 6mo2/6mo2_ligand.sdf +134 -0
- 6mo2/6mo2_protein_alphafold_aligned_tr_fix.pdb +0 -0
- 6mo2/6mo2_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 6mo2/6mo2_protein_processed_fix.pdb +0 -0
- 6mo2/6mo2_rdkit_ligand.pdb +98 -0
- 6mo7/6mo7_ligand.mol2 +122 -0
- 6mo7/6mo7_ligand.sdf +112 -0
- 6mo7/6mo7_protein_alphafold_aligned_tr_fix.pdb +959 -0
- 6mo7/6mo7_protein_esmfold_aligned_tr_fix.pdb +959 -0
- 6mo7/6mo7_protein_processed_fix.pdb +0 -0
- 6mo7/6mo7_rdkit_ligand.pdb +79 -0
- 6mo8/6mo8_ligand.mol2 +101 -0
- 6mo8/6mo8_ligand.sdf +91 -0
- 6mo8/6mo8_protein_alphafold_aligned_tr_fix.pdb +959 -0
- 6mo8/6mo8_protein_esmfold_aligned_tr_fix.pdb +959 -0
- 6mo8/6mo8_protein_processed_fix.pdb +0 -0
- 6mo8/6mo8_rdkit_ligand.pdb +67 -0
- 6mo9/6mo9_ligand.mol2 +113 -0
- 6mo9/6mo9_ligand.sdf +103 -0
6mja/6mja_ligand.mol2
ADDED
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| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Aug 2 16:14:51 2021
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
6mja_ligand
|
| 7 |
+
175 176 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 O1 -15.6450 -28.4420 19.4330 O.3 1 JTJ -0.3463
|
| 14 |
+
2 C3 -17.2560 -26.9580 21.4320 C.3 1 JTJ 0.1135
|
| 15 |
+
3 O4 -19.7220 -27.3130 21.1790 O.3 1 JTJ -0.3599
|
| 16 |
+
4 C5 -18.3460 -27.4100 19.2070 C.3 1 JTJ 0.1145
|
| 17 |
+
5 C6 -18.0010 -28.8920 19.3870 C.3 1 JTJ 0.1341
|
| 18 |
+
6 CBT -4.5810 -33.1320 8.2280 C.3 1 JTJ -0.0653
|
| 19 |
+
7 CBS -5.4080 -31.8960 7.8600 C.3 1 JTJ -0.0559
|
| 20 |
+
8 CBR -4.8050 -30.6500 8.5080 C.3 1 JTJ -0.0533
|
| 21 |
+
9 CBQ -5.6780 -29.4210 8.2100 C.3 1 JTJ -0.0531
|
| 22 |
+
10 CBP -6.4330 -29.0120 9.4810 C.3 1 JTJ -0.0531
|
| 23 |
+
11 CBO -6.8230 -27.5300 9.4240 C.3 1 JTJ -0.0531
|
| 24 |
+
12 CBN -6.7500 -26.9510 10.8420 C.3 1 JTJ -0.0531
|
| 25 |
+
13 CBM -7.8040 -25.8520 11.0290 C.3 1 JTJ -0.0531
|
| 26 |
+
14 CBL -7.7660 -25.3670 12.4860 C.3 1 JTJ -0.0531
|
| 27 |
+
15 CBK -9.0080 -25.8590 13.2420 C.3 1 JTJ -0.0531
|
| 28 |
+
16 CBJ -8.8520 -25.5590 14.7400 C.3 1 JTJ -0.0531
|
| 29 |
+
17 CBI -10.1250 -25.9560 15.5020 C.3 1 JTJ -0.0530
|
| 30 |
+
18 CBH -10.0100 -27.4050 16.0130 C.3 1 JTJ -0.0506
|
| 31 |
+
19 CBG -10.9630 -27.6610 17.1990 C.3 1 JTJ -0.0243
|
| 32 |
+
20 CAQ -12.4310 -27.7750 16.7320 C.3 1 JTJ 0.0833
|
| 33 |
+
21 OAR -12.5120 -28.4840 15.4830 O.3 1 JTJ -0.3892
|
| 34 |
+
22 CAP -13.3110 -28.5100 17.7590 C.3 1 JTJ 0.1059
|
| 35 |
+
23 OAS -12.8310 -29.8420 17.9420 O.3 1 JTJ -0.3869
|
| 36 |
+
24 CAN -13.3520 -27.8270 19.1320 C.3 1 JTJ 0.0936
|
| 37 |
+
25 CAM -14.3510 -28.5790 20.0240 C.3 1 JTJ 0.0762
|
| 38 |
+
26 C1 -16.7040 -29.0170 20.1870 C.3 1 JTJ 0.1880
|
| 39 |
+
27 O5 -17.8530 -29.5180 18.1120 O.3 1 JTJ -0.3841
|
| 40 |
+
28 O3 -19.5490 -27.3090 18.4540 O.3 1 JTJ -0.3864
|
| 41 |
+
29 O2 -16.8550 -28.3560 21.4700 O.3 1 JTJ -0.3405
|
| 42 |
+
30 C2 -17.4320 -26.4780 22.8840 C.3 1 JTJ 0.0730
|
| 43 |
+
31 O6 -17.3720 -25.0470 22.9390 O.3 1 JTJ -0.3924
|
| 44 |
+
32 C4 -18.5370 -26.7500 20.5710 C.3 1 JTJ 0.1177
|
| 45 |
+
33 CAT -20.4810 -26.3710 21.9600 C.3 1 JTJ 0.0791
|
| 46 |
+
34 CAU -21.3700 -25.5850 21.2220 C.ar 1 JTJ -0.0242
|
| 47 |
+
35 CAV -21.2060 -24.1950 21.2250 C.ar 1 JTJ -0.0646
|
| 48 |
+
36 CAW -22.0900 -23.3800 20.5170 C.ar 1 JTJ -0.0670
|
| 49 |
+
37 CAX -23.1470 -23.9570 19.8080 C.ar 1 JTJ -0.0528
|
| 50 |
+
38 CBA -24.0270 -23.1440 19.0960 C.3 1 JTJ -0.0343
|
| 51 |
+
39 CAY -23.3190 -25.3440 19.8100 C.ar 1 JTJ -0.0670
|
| 52 |
+
40 CAZ -22.4330 -26.1610 20.5200 C.ar 1 JTJ -0.0646
|
| 53 |
+
41 NAO -13.7710 -26.4210 19.0260 N.am 1 JTJ -0.2791
|
| 54 |
+
42 CBE -13.4560 -25.5330 19.9780 C.2 1 JTJ 0.1764
|
| 55 |
+
43 OBF -12.7990 -25.8130 20.9820 O.2 1 JTJ -0.3971
|
| 56 |
+
44 CBU -13.9840 -24.1110 19.7300 C.3 1 JTJ 0.0372
|
| 57 |
+
45 CBV -12.9070 -23.0620 20.0240 C.3 1 JTJ -0.0361
|
| 58 |
+
46 CBW -11.9280 -22.9900 18.8530 C.3 1 JTJ -0.0510
|
| 59 |
+
47 CBX -10.7530 -22.0910 19.2390 C.3 1 JTJ -0.0529
|
| 60 |
+
48 CBY -9.8580 -21.8890 18.0140 C.3 1 JTJ -0.0531
|
| 61 |
+
49 CBZ -8.8690 -20.7530 18.2910 C.3 1 JTJ -0.0531
|
| 62 |
+
50 CCA -7.4490 -21.3000 18.1700 C.3 1 JTJ -0.0531
|
| 63 |
+
51 CCB -6.4490 -20.1430 18.1030 C.3 1 JTJ -0.0531
|
| 64 |
+
52 CCC -5.7170 -20.0090 19.4450 C.3 1 JTJ -0.0531
|
| 65 |
+
53 CCD -4.4290 -20.8340 19.4340 C.3 1 JTJ -0.0531
|
| 66 |
+
54 CCE -3.4210 -20.2200 20.4030 C.3 1 JTJ -0.0531
|
| 67 |
+
55 CCF -3.6730 -20.7420 21.8180 C.3 1 JTJ -0.0531
|
| 68 |
+
56 CCG -3.0340 -19.7770 22.8160 C.3 1 JTJ -0.0531
|
| 69 |
+
57 CCH -3.7420 -19.8890 24.1660 C.3 1 JTJ -0.0531
|
| 70 |
+
58 CCI -3.3820 -18.6770 25.0240 C.3 1 JTJ -0.0531
|
| 71 |
+
59 CCJ -4.5430 -17.6810 25.0090 C.3 1 JTJ -0.0531
|
| 72 |
+
60 CCK -4.0910 -16.3460 25.6110 C.3 1 JTJ -0.0531
|
| 73 |
+
61 CCL -5.3060 -15.4550 25.8870 C.3 1 JTJ -0.0531
|
| 74 |
+
62 CCM -5.7640 -14.7850 24.5900 C.3 1 JTJ -0.0531
|
| 75 |
+
63 CCN -7.1440 -14.1470 24.7850 C.3 1 JTJ -0.0531
|
| 76 |
+
64 CCO -8.0880 -14.5410 23.6410 C.3 1 JTJ -0.0531
|
| 77 |
+
65 CCP -7.7140 -13.8270 22.3360 C.3 1 JTJ -0.0531
|
| 78 |
+
66 CCQ -8.3960 -14.5350 21.1630 C.3 1 JTJ -0.0533
|
| 79 |
+
67 CCR -7.3460 -15.0200 20.1630 C.3 1 JTJ -0.0559
|
| 80 |
+
68 CCS -7.9910 -16.0080 19.1860 C.3 1 JTJ -0.0653
|
| 81 |
+
69 H1 -16.4464 -26.3741 20.9700 H 1 JTJ 0.0647
|
| 82 |
+
70 H2 -17.5303 -26.9051 18.6688 H 1 JTJ 0.0648
|
| 83 |
+
71 H3 -18.8140 -29.3878 19.9376 H 1 JTJ 0.0671
|
| 84 |
+
72 H4 -5.0230 -34.0224 7.7571 H 1 JTJ 0.0230
|
| 85 |
+
73 H5 -4.5774 -33.2588 9.3207 H 1 JTJ 0.0230
|
| 86 |
+
74 H6 -3.5488 -33.0024 7.8705 H 1 JTJ 0.0230
|
| 87 |
+
75 H7 -6.4399 -32.0288 8.2172 H 1 JTJ 0.0263
|
| 88 |
+
76 H8 -5.4113 -31.7724 6.7670 H 1 JTJ 0.0263
|
| 89 |
+
77 H9 -3.7947 -30.4841 8.1057 H 1 JTJ 0.0265
|
| 90 |
+
78 H10 -4.7465 -30.7987 9.5963 H 1 JTJ 0.0265
|
| 91 |
+
79 H11 -6.4000 -29.6672 7.4175 H 1 JTJ 0.0265
|
| 92 |
+
80 H12 -5.0394 -28.5889 7.8787 H 1 JTJ 0.0265
|
| 93 |
+
81 H13 -5.7878 -29.1826 10.3554 H 1 JTJ 0.0265
|
| 94 |
+
82 H14 -7.3437 -29.6221 9.5726 H 1 JTJ 0.0265
|
| 95 |
+
83 H15 -7.8473 -27.4308 9.0354 H 1 JTJ 0.0265
|
| 96 |
+
84 H16 -6.1272 -26.9885 8.7662 H 1 JTJ 0.0265
|
| 97 |
+
85 H17 -5.7496 -26.5249 11.0079 H 1 JTJ 0.0265
|
| 98 |
+
86 H18 -6.9318 -27.7545 11.5709 H 1 JTJ 0.0265
|
| 99 |
+
87 H19 -8.8017 -26.2547 10.8001 H 1 JTJ 0.0265
|
| 100 |
+
88 H20 -7.5843 -25.0113 10.3545 H 1 JTJ 0.0265
|
| 101 |
+
89 H21 -7.7429 -24.2674 12.5023 H 1 JTJ 0.0265
|
| 102 |
+
90 H22 -6.8631 -25.7600 12.9762 H 1 JTJ 0.0265
|
| 103 |
+
91 H23 -9.1199 -26.9434 13.0956 H 1 JTJ 0.0265
|
| 104 |
+
92 H24 -9.8996 -25.3430 12.8563 H 1 JTJ 0.0265
|
| 105 |
+
93 H25 -8.6687 -24.4831 14.8768 H 1 JTJ 0.0265
|
| 106 |
+
94 H26 -7.9995 -26.1297 15.1369 H 1 JTJ 0.0265
|
| 107 |
+
95 H27 -10.9912 -25.8760 14.8287 H 1 JTJ 0.0265
|
| 108 |
+
96 H28 -10.2621 -25.2788 16.3579 H 1 JTJ 0.0265
|
| 109 |
+
97 H29 -8.9756 -27.5885 16.3391 H 1 JTJ 0.0266
|
| 110 |
+
98 H30 -10.2642 -28.0944 15.1944 H 1 JTJ 0.0266
|
| 111 |
+
99 H31 -10.8785 -26.8274 17.9117 H 1 JTJ 0.0291
|
| 112 |
+
100 H32 -10.6721 -28.5986 17.6952 H 1 JTJ 0.0291
|
| 113 |
+
101 H33 -12.8270 -26.7583 16.5925 H 1 JTJ 0.0620
|
| 114 |
+
102 H34 -12.1547 -29.3575 15.5922 H 1 JTJ 0.2099
|
| 115 |
+
103 H35 -14.3360 -28.5487 17.3616 H 1 JTJ 0.0643
|
| 116 |
+
104 H36 -12.8614 -30.3050 17.1130 H 1 JTJ 0.2100
|
| 117 |
+
105 H37 -12.3500 -27.8687 19.5839 H 1 JTJ 0.0605
|
| 118 |
+
106 H38 -14.0756 -29.6424 20.0820 H 1 JTJ 0.0585
|
| 119 |
+
107 H39 -14.3522 -28.1449 21.0347 H 1 JTJ 0.0585
|
| 120 |
+
108 H40 -16.4842 -30.0809 20.3598 H 1 JTJ 0.0937
|
| 121 |
+
109 H41 -17.1488 -29.0966 17.6334 H 1 JTJ 0.2101
|
| 122 |
+
110 H42 -19.4251 -27.7171 17.6051 H 1 JTJ 0.2100
|
| 123 |
+
111 H43 -16.6296 -26.9002 23.5068 H 1 JTJ 0.0584
|
| 124 |
+
112 H44 -18.4074 -26.8163 23.2636 H 1 JTJ 0.0584
|
| 125 |
+
113 H45 -17.4815 -24.7609 23.8382 H 1 JTJ 0.2095
|
| 126 |
+
114 H46 -18.6913 -25.6695 20.4345 H 1 JTJ 0.0652
|
| 127 |
+
115 H47 -19.7741 -25.7010 22.4712 H 1 JTJ 0.0711
|
| 128 |
+
116 H48 -21.0597 -26.9330 22.7078 H 1 JTJ 0.0711
|
| 129 |
+
117 H49 -20.3883 -23.7495 21.7800 H 1 JTJ 0.0540
|
| 130 |
+
118 H50 -21.9574 -22.3041 20.5169 H 1 JTJ 0.0540
|
| 131 |
+
119 H51 -24.7879 -23.7688 18.6053 H 1 JTJ 0.0378
|
| 132 |
+
120 H52 -23.4696 -22.5791 18.3343 H 1 JTJ 0.0378
|
| 133 |
+
121 H53 -24.5182 -22.4425 19.7863 H 1 JTJ 0.0378
|
| 134 |
+
122 H54 -24.1410 -25.7877 19.2600 H 1 JTJ 0.0540
|
| 135 |
+
123 H55 -22.5700 -27.2363 20.5259 H 1 JTJ 0.0540
|
| 136 |
+
124 H56 -14.2993 -26.1235 18.2308 H 1 JTJ 0.1856
|
| 137 |
+
125 H57 -14.8494 -23.9301 20.3845 H 1 JTJ 0.0502
|
| 138 |
+
126 H58 -14.2945 -24.0217 18.6785 H 1 JTJ 0.0502
|
| 139 |
+
127 H59 -12.3637 -23.3416 20.9386 H 1 JTJ 0.0290
|
| 140 |
+
128 H60 -13.3816 -22.0798 20.1652 H 1 JTJ 0.0290
|
| 141 |
+
129 H61 -12.4374 -22.5726 17.9719 H 1 JTJ 0.0267
|
| 142 |
+
130 H62 -11.5584 -23.9993 18.6190 H 1 JTJ 0.0267
|
| 143 |
+
131 H63 -10.1740 -22.5661 20.0446 H 1 JTJ 0.0265
|
| 144 |
+
132 H64 -11.1311 -21.1174 19.5842 H 1 JTJ 0.0265
|
| 145 |
+
133 H65 -10.4792 -21.6311 17.1436 H 1 JTJ 0.0265
|
| 146 |
+
134 H66 -9.3037 -22.8163 17.8071 H 1 JTJ 0.0265
|
| 147 |
+
135 H67 -9.0296 -20.3617 19.3064 H 1 JTJ 0.0265
|
| 148 |
+
136 H68 -9.0182 -19.9456 17.5590 H 1 JTJ 0.0265
|
| 149 |
+
137 H69 -7.3680 -21.9054 17.2552 H 1 JTJ 0.0265
|
| 150 |
+
138 H70 -7.2236 -21.9266 19.0456 H 1 JTJ 0.0265
|
| 151 |
+
139 H71 -6.9864 -19.2082 17.8855 H 1 JTJ 0.0265
|
| 152 |
+
140 H72 -5.7168 -20.3391 17.3059 H 1 JTJ 0.0265
|
| 153 |
+
141 H73 -6.3714 -20.3693 20.2525 H 1 JTJ 0.0265
|
| 154 |
+
142 H74 -5.4687 -18.9516 19.6185 H 1 JTJ 0.0265
|
| 155 |
+
143 H75 -4.0054 -20.8385 18.4189 H 1 JTJ 0.0265
|
| 156 |
+
144 H76 -4.6522 -21.8659 19.7427 H 1 JTJ 0.0265
|
| 157 |
+
145 H77 -3.5271 -19.1252 20.3941 H 1 JTJ 0.0265
|
| 158 |
+
146 H78 -2.4022 -20.4922 20.0902 H 1 JTJ 0.0265
|
| 159 |
+
147 H79 -3.2252 -21.7405 21.9297 H 1 JTJ 0.0265
|
| 160 |
+
148 H80 -4.7556 -20.8029 22.0030 H 1 JTJ 0.0265
|
| 161 |
+
149 H81 -3.1256 -18.7476 22.4393 H 1 JTJ 0.0265
|
| 162 |
+
150 H82 -1.9704 -20.0292 22.9389 H 1 JTJ 0.0265
|
| 163 |
+
151 H83 -3.4196 -20.8091 24.6753 H 1 JTJ 0.0265
|
| 164 |
+
152 H84 -4.8304 -19.9186 24.0094 H 1 JTJ 0.0265
|
| 165 |
+
153 H85 -2.4800 -18.1953 24.6187 H 1 JTJ 0.0265
|
| 166 |
+
154 H86 -3.1911 -19.0025 26.0572 H 1 JTJ 0.0265
|
| 167 |
+
155 H87 -5.3776 -18.0844 25.6011 H 1 JTJ 0.0265
|
| 168 |
+
156 H88 -4.8729 -17.5206 23.9720 H 1 JTJ 0.0265
|
| 169 |
+
157 H89 -3.4195 -15.8368 24.9040 H 1 JTJ 0.0265
|
| 170 |
+
158 H90 -3.5563 -16.5344 26.5537 H 1 JTJ 0.0265
|
| 171 |
+
159 H91 -5.0327 -14.6820 26.6203 H 1 JTJ 0.0265
|
| 172 |
+
160 H92 -6.1251 -16.0691 26.2895 H 1 JTJ 0.0265
|
| 173 |
+
161 H93 -5.8216 -15.5394 23.7915 H 1 JTJ 0.0265
|
| 174 |
+
162 H94 -5.0401 -14.0065 24.3074 H 1 JTJ 0.0265
|
| 175 |
+
163 H95 -7.0367 -13.0524 24.8043 H 1 JTJ 0.0265
|
| 176 |
+
164 H96 -7.5695 -14.4907 25.7393 H 1 JTJ 0.0265
|
| 177 |
+
165 H97 -9.1174 -14.2678 23.9161 H 1 JTJ 0.0265
|
| 178 |
+
166 H98 -8.0265 -15.6281 23.4845 H 1 JTJ 0.0265
|
| 179 |
+
167 H99 -6.6229 -13.8567 22.1998 H 1 JTJ 0.0265
|
| 180 |
+
168 H100 -8.0497 -12.7804 22.3797 H 1 JTJ 0.0265
|
| 181 |
+
169 H101 -9.0797 -13.8339 20.6620 H 1 JTJ 0.0265
|
| 182 |
+
170 H102 -8.9660 -15.3971 21.5395 H 1 JTJ 0.0265
|
| 183 |
+
171 H103 -6.5280 -15.5193 20.7030 H 1 JTJ 0.0263
|
| 184 |
+
172 H104 -6.9461 -14.1605 19.6050 H 1 JTJ 0.0263
|
| 185 |
+
173 H105 -7.2362 -16.3574 18.4662 H 1 JTJ 0.0230
|
| 186 |
+
174 H106 -8.8090 -15.5086 18.6461 H 1 JTJ 0.0230
|
| 187 |
+
175 H107 -8.3909 -16.8674 19.7441 H 1 JTJ 0.0230
|
| 188 |
+
@<TRIPOS>BOND
|
| 189 |
+
1 25 1 1
|
| 190 |
+
2 1 26 1
|
| 191 |
+
3 2 29 1
|
| 192 |
+
4 2 30 1
|
| 193 |
+
5 32 2 1
|
| 194 |
+
6 32 3 1
|
| 195 |
+
7 3 33 1
|
| 196 |
+
8 5 4 1
|
| 197 |
+
9 4 28 1
|
| 198 |
+
10 4 32 1
|
| 199 |
+
11 26 5 1
|
| 200 |
+
12 5 27 1
|
| 201 |
+
13 7 6 1
|
| 202 |
+
14 8 7 1
|
| 203 |
+
15 9 8 1
|
| 204 |
+
16 10 9 1
|
| 205 |
+
17 11 10 1
|
| 206 |
+
18 12 11 1
|
| 207 |
+
19 13 12 1
|
| 208 |
+
20 14 13 1
|
| 209 |
+
21 15 14 1
|
| 210 |
+
22 16 15 1
|
| 211 |
+
23 17 16 1
|
| 212 |
+
24 18 17 1
|
| 213 |
+
25 19 18 1
|
| 214 |
+
26 20 19 1
|
| 215 |
+
27 20 21 1
|
| 216 |
+
28 22 20 1
|
| 217 |
+
29 22 23 1
|
| 218 |
+
30 24 22 1
|
| 219 |
+
31 24 25 1
|
| 220 |
+
32 24 41 1
|
| 221 |
+
33 26 29 1
|
| 222 |
+
34 30 31 1
|
| 223 |
+
35 33 34 1
|
| 224 |
+
36 34 35 ar
|
| 225 |
+
37 34 40 ar
|
| 226 |
+
38 35 36 ar
|
| 227 |
+
39 36 37 ar
|
| 228 |
+
40 37 38 1
|
| 229 |
+
41 37 39 ar
|
| 230 |
+
42 39 40 ar
|
| 231 |
+
43 41 42 am
|
| 232 |
+
44 42 43 2
|
| 233 |
+
45 42 44 1
|
| 234 |
+
46 44 45 1
|
| 235 |
+
47 45 46 1
|
| 236 |
+
48 46 47 1
|
| 237 |
+
49 47 48 1
|
| 238 |
+
50 48 49 1
|
| 239 |
+
51 49 50 1
|
| 240 |
+
52 50 51 1
|
| 241 |
+
53 51 52 1
|
| 242 |
+
54 52 53 1
|
| 243 |
+
55 53 54 1
|
| 244 |
+
56 54 55 1
|
| 245 |
+
57 55 56 1
|
| 246 |
+
58 56 57 1
|
| 247 |
+
59 57 58 1
|
| 248 |
+
60 58 59 1
|
| 249 |
+
61 59 60 1
|
| 250 |
+
62 60 61 1
|
| 251 |
+
63 61 62 1
|
| 252 |
+
64 62 63 1
|
| 253 |
+
65 63 64 1
|
| 254 |
+
66 64 65 1
|
| 255 |
+
67 65 66 1
|
| 256 |
+
68 66 67 1
|
| 257 |
+
69 67 68 1
|
| 258 |
+
70 2 69 1
|
| 259 |
+
71 4 70 1
|
| 260 |
+
72 5 71 1
|
| 261 |
+
73 6 72 1
|
| 262 |
+
74 6 73 1
|
| 263 |
+
75 6 74 1
|
| 264 |
+
76 7 75 1
|
| 265 |
+
77 7 76 1
|
| 266 |
+
78 8 77 1
|
| 267 |
+
79 8 78 1
|
| 268 |
+
80 9 79 1
|
| 269 |
+
81 9 80 1
|
| 270 |
+
82 10 81 1
|
| 271 |
+
83 10 82 1
|
| 272 |
+
84 11 83 1
|
| 273 |
+
85 11 84 1
|
| 274 |
+
86 12 85 1
|
| 275 |
+
87 12 86 1
|
| 276 |
+
88 13 87 1
|
| 277 |
+
89 13 88 1
|
| 278 |
+
90 14 89 1
|
| 279 |
+
91 14 90 1
|
| 280 |
+
92 15 91 1
|
| 281 |
+
93 15 92 1
|
| 282 |
+
94 16 93 1
|
| 283 |
+
95 16 94 1
|
| 284 |
+
96 17 95 1
|
| 285 |
+
97 17 96 1
|
| 286 |
+
98 18 97 1
|
| 287 |
+
99 18 98 1
|
| 288 |
+
100 19 99 1
|
| 289 |
+
101 19 100 1
|
| 290 |
+
102 20 101 1
|
| 291 |
+
103 21 102 1
|
| 292 |
+
104 22 103 1
|
| 293 |
+
105 23 104 1
|
| 294 |
+
106 24 105 1
|
| 295 |
+
107 25 106 1
|
| 296 |
+
108 25 107 1
|
| 297 |
+
109 26 108 1
|
| 298 |
+
110 27 109 1
|
| 299 |
+
111 28 110 1
|
| 300 |
+
112 30 111 1
|
| 301 |
+
113 30 112 1
|
| 302 |
+
114 31 113 1
|
| 303 |
+
115 32 114 1
|
| 304 |
+
116 33 115 1
|
| 305 |
+
117 33 116 1
|
| 306 |
+
118 35 117 1
|
| 307 |
+
119 36 118 1
|
| 308 |
+
120 38 119 1
|
| 309 |
+
121 38 120 1
|
| 310 |
+
122 38 121 1
|
| 311 |
+
123 39 122 1
|
| 312 |
+
124 40 123 1
|
| 313 |
+
125 41 124 1
|
| 314 |
+
126 44 125 1
|
| 315 |
+
127 44 126 1
|
| 316 |
+
128 45 127 1
|
| 317 |
+
129 45 128 1
|
| 318 |
+
130 46 129 1
|
| 319 |
+
131 46 130 1
|
| 320 |
+
132 47 131 1
|
| 321 |
+
133 47 132 1
|
| 322 |
+
134 48 133 1
|
| 323 |
+
135 48 134 1
|
| 324 |
+
136 49 135 1
|
| 325 |
+
137 49 136 1
|
| 326 |
+
138 50 137 1
|
| 327 |
+
139 50 138 1
|
| 328 |
+
140 51 139 1
|
| 329 |
+
141 51 140 1
|
| 330 |
+
142 52 141 1
|
| 331 |
+
143 52 142 1
|
| 332 |
+
144 53 143 1
|
| 333 |
+
145 53 144 1
|
| 334 |
+
146 54 145 1
|
| 335 |
+
147 54 146 1
|
| 336 |
+
148 55 147 1
|
| 337 |
+
149 55 148 1
|
| 338 |
+
150 56 149 1
|
| 339 |
+
151 56 150 1
|
| 340 |
+
152 57 151 1
|
| 341 |
+
153 57 152 1
|
| 342 |
+
154 58 153 1
|
| 343 |
+
155 58 154 1
|
| 344 |
+
156 59 155 1
|
| 345 |
+
157 59 156 1
|
| 346 |
+
158 60 157 1
|
| 347 |
+
159 60 158 1
|
| 348 |
+
160 61 159 1
|
| 349 |
+
161 61 160 1
|
| 350 |
+
162 62 161 1
|
| 351 |
+
163 62 162 1
|
| 352 |
+
164 63 163 1
|
| 353 |
+
165 63 164 1
|
| 354 |
+
166 64 165 1
|
| 355 |
+
167 64 166 1
|
| 356 |
+
168 65 167 1
|
| 357 |
+
169 65 168 1
|
| 358 |
+
170 66 169 1
|
| 359 |
+
171 66 170 1
|
| 360 |
+
172 67 171 1
|
| 361 |
+
173 67 172 1
|
| 362 |
+
174 68 173 1
|
| 363 |
+
175 68 174 1
|
| 364 |
+
176 68 175 1
|
| 365 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 366 |
+
1 JTJ 1
|
| 367 |
+
|
6mja/6mja_ligand.sdf
ADDED
|
@@ -0,0 +1,357 @@
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30 31 1 0 0 0
|
| 214 |
+
33 34 1 0 0 0
|
| 215 |
+
34 35 4 0 0 0
|
| 216 |
+
34 40 4 0 0 0
|
| 217 |
+
35 36 4 0 0 0
|
| 218 |
+
36 37 4 0 0 0
|
| 219 |
+
37 38 1 0 0 0
|
| 220 |
+
37 39 4 0 0 0
|
| 221 |
+
39 40 4 0 0 0
|
| 222 |
+
41 42 1 0 0 0
|
| 223 |
+
42 43 2 0 0 0
|
| 224 |
+
42 44 1 0 0 0
|
| 225 |
+
44 45 1 0 0 0
|
| 226 |
+
45 46 1 0 0 0
|
| 227 |
+
46 47 1 0 0 0
|
| 228 |
+
47 48 1 0 0 0
|
| 229 |
+
48 49 1 0 0 0
|
| 230 |
+
49 50 1 0 0 0
|
| 231 |
+
50 51 1 0 0 0
|
| 232 |
+
51 52 1 0 0 0
|
| 233 |
+
52 53 1 0 0 0
|
| 234 |
+
53 54 1 0 0 0
|
| 235 |
+
54 55 1 0 0 0
|
| 236 |
+
55 56 1 0 0 0
|
| 237 |
+
56 57 1 0 0 0
|
| 238 |
+
57 58 1 0 0 0
|
| 239 |
+
58 59 1 0 0 0
|
| 240 |
+
59 60 1 0 0 0
|
| 241 |
+
60 61 1 0 0 0
|
| 242 |
+
61 62 1 0 0 0
|
| 243 |
+
62 63 1 0 0 0
|
| 244 |
+
63 64 1 0 0 0
|
| 245 |
+
64 65 1 0 0 0
|
| 246 |
+
65 66 1 0 0 0
|
| 247 |
+
66 67 1 0 0 0
|
| 248 |
+
67 68 1 0 0 0
|
| 249 |
+
2 69 1 0 0 0
|
| 250 |
+
4 70 1 0 0 0
|
| 251 |
+
5 71 1 0 0 0
|
| 252 |
+
6 72 1 0 0 0
|
| 253 |
+
6 73 1 0 0 0
|
| 254 |
+
6 74 1 0 0 0
|
| 255 |
+
7 75 1 0 0 0
|
| 256 |
+
7 76 1 0 0 0
|
| 257 |
+
8 77 1 0 0 0
|
| 258 |
+
8 78 1 0 0 0
|
| 259 |
+
9 79 1 0 0 0
|
| 260 |
+
9 80 1 0 0 0
|
| 261 |
+
10 81 1 0 0 0
|
| 262 |
+
10 82 1 0 0 0
|
| 263 |
+
11 83 1 0 0 0
|
| 264 |
+
11 84 1 0 0 0
|
| 265 |
+
12 85 1 0 0 0
|
| 266 |
+
12 86 1 0 0 0
|
| 267 |
+
13 87 1 0 0 0
|
| 268 |
+
13 88 1 0 0 0
|
| 269 |
+
14 89 1 0 0 0
|
| 270 |
+
14 90 1 0 0 0
|
| 271 |
+
15 91 1 0 0 0
|
| 272 |
+
15 92 1 0 0 0
|
| 273 |
+
16 93 1 0 0 0
|
| 274 |
+
16 94 1 0 0 0
|
| 275 |
+
17 95 1 0 0 0
|
| 276 |
+
17 96 1 0 0 0
|
| 277 |
+
18 97 1 0 0 0
|
| 278 |
+
18 98 1 0 0 0
|
| 279 |
+
19 99 1 0 0 0
|
| 280 |
+
19100 1 0 0 0
|
| 281 |
+
20101 1 0 0 0
|
| 282 |
+
21102 1 0 0 0
|
| 283 |
+
22103 1 0 0 0
|
| 284 |
+
23104 1 0 0 0
|
| 285 |
+
24105 1 0 0 0
|
| 286 |
+
25106 1 0 0 0
|
| 287 |
+
25107 1 0 0 0
|
| 288 |
+
26108 1 0 0 0
|
| 289 |
+
27109 1 0 0 0
|
| 290 |
+
28110 1 0 0 0
|
| 291 |
+
30111 1 0 0 0
|
| 292 |
+
30112 1 0 0 0
|
| 293 |
+
31113 1 0 0 0
|
| 294 |
+
32114 1 0 0 0
|
| 295 |
+
33115 1 0 0 0
|
| 296 |
+
33116 1 0 0 0
|
| 297 |
+
35117 1 0 0 0
|
| 298 |
+
36118 1 0 0 0
|
| 299 |
+
38119 1 0 0 0
|
| 300 |
+
38120 1 0 0 0
|
| 301 |
+
38121 1 0 0 0
|
| 302 |
+
39122 1 0 0 0
|
| 303 |
+
40123 1 0 0 0
|
| 304 |
+
41124 1 0 0 0
|
| 305 |
+
44125 1 0 0 0
|
| 306 |
+
44126 1 0 0 0
|
| 307 |
+
45127 1 0 0 0
|
| 308 |
+
45128 1 0 0 0
|
| 309 |
+
46129 1 0 0 0
|
| 310 |
+
46130 1 0 0 0
|
| 311 |
+
47131 1 0 0 0
|
| 312 |
+
47132 1 0 0 0
|
| 313 |
+
48133 1 0 0 0
|
| 314 |
+
48134 1 0 0 0
|
| 315 |
+
49135 1 0 0 0
|
| 316 |
+
49136 1 0 0 0
|
| 317 |
+
50137 1 0 0 0
|
| 318 |
+
50138 1 0 0 0
|
| 319 |
+
51139 1 0 0 0
|
| 320 |
+
51140 1 0 0 0
|
| 321 |
+
52141 1 0 0 0
|
| 322 |
+
52142 1 0 0 0
|
| 323 |
+
53143 1 0 0 0
|
| 324 |
+
53144 1 0 0 0
|
| 325 |
+
54145 1 0 0 0
|
| 326 |
+
54146 1 0 0 0
|
| 327 |
+
55147 1 0 0 0
|
| 328 |
+
55148 1 0 0 0
|
| 329 |
+
56149 1 0 0 0
|
| 330 |
+
56150 1 0 0 0
|
| 331 |
+
57151 1 0 0 0
|
| 332 |
+
57152 1 0 0 0
|
| 333 |
+
58153 1 0 0 0
|
| 334 |
+
58154 1 0 0 0
|
| 335 |
+
59155 1 0 0 0
|
| 336 |
+
59156 1 0 0 0
|
| 337 |
+
60157 1 0 0 0
|
| 338 |
+
60158 1 0 0 0
|
| 339 |
+
61159 1 0 0 0
|
| 340 |
+
61160 1 0 0 0
|
| 341 |
+
62161 1 0 0 0
|
| 342 |
+
62162 1 0 0 0
|
| 343 |
+
63163 1 0 0 0
|
| 344 |
+
63164 1 0 0 0
|
| 345 |
+
64165 1 0 0 0
|
| 346 |
+
64166 1 0 0 0
|
| 347 |
+
65167 1 0 0 0
|
| 348 |
+
65168 1 0 0 0
|
| 349 |
+
66169 1 0 0 0
|
| 350 |
+
66170 1 0 0 0
|
| 351 |
+
67171 1 0 0 0
|
| 352 |
+
67172 1 0 0 0
|
| 353 |
+
68173 1 0 0 0
|
| 354 |
+
68174 1 0 0 0
|
| 355 |
+
68175 1 0 0 0
|
| 356 |
+
M END
|
| 357 |
+
$$$$
|
6mja/6mja_protein_alphafold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
6mja/6mja_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
6mja/6mja_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
6mja/6mja_rdkit_ligand.pdb
ADDED
|
@@ -0,0 +1,243 @@
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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 |
+
COMPND 6mja_ligand
|
| 2 |
+
HETATM 1 O1 UNL 1 -1.663 -4.559 1.713 1.00 0.00 O
|
| 3 |
+
HETATM 2 C1 UNL 1 -2.560 -2.762 4.745 1.00 0.00 C
|
| 4 |
+
HETATM 3 O2 UNL 1 -0.150 -2.619 5.105 1.00 0.00 O
|
| 5 |
+
HETATM 4 C2 UNL 1 -1.242 -4.747 5.479 1.00 0.00 C
|
| 6 |
+
HETATM 5 C3 UNL 1 -1.050 -5.168 4.007 1.00 0.00 C
|
| 7 |
+
HETATM 6 C4 UNL 1 6.283 4.487 -2.918 1.00 0.00 C
|
| 8 |
+
HETATM 7 C5 UNL 1 5.264 4.190 -1.830 1.00 0.00 C
|
| 9 |
+
HETATM 8 C6 UNL 1 5.720 4.732 -0.473 1.00 0.00 C
|
| 10 |
+
HETATM 9 C7 UNL 1 4.740 4.341 0.638 1.00 0.00 C
|
| 11 |
+
HETATM 10 C8 UNL 1 5.163 4.923 1.986 1.00 0.00 C
|
| 12 |
+
HETATM 11 C9 UNL 1 4.439 4.318 3.192 1.00 0.00 C
|
| 13 |
+
HETATM 12 C10 UNL 1 2.940 4.617 3.279 1.00 0.00 C
|
| 14 |
+
HETATM 13 C11 UNL 1 2.063 3.558 2.602 1.00 0.00 C
|
| 15 |
+
HETATM 14 C12 UNL 1 0.573 3.867 2.794 1.00 0.00 C
|
| 16 |
+
HETATM 15 C13 UNL 1 -0.343 2.797 2.199 1.00 0.00 C
|
| 17 |
+
HETATM 16 C14 UNL 1 -0.296 2.749 0.671 1.00 0.00 C
|
| 18 |
+
HETATM 17 C15 UNL 1 -1.317 1.784 0.064 1.00 0.00 C
|
| 19 |
+
HETATM 18 C16 UNL 1 -1.024 0.313 0.374 1.00 0.00 C
|
| 20 |
+
HETATM 19 C17 UNL 1 -2.016 -0.611 -0.336 1.00 0.00 C
|
| 21 |
+
HETATM 20 C18 UNL 1 -1.840 -2.094 0.013 1.00 0.00 C
|
| 22 |
+
HETATM 21 O3 UNL 1 -3.068 -2.755 -0.298 1.00 0.00 O
|
| 23 |
+
HETATM 22 C19 UNL 1 -0.689 -2.797 -0.740 1.00 0.00 C
|
| 24 |
+
HETATM 23 O4 UNL 1 0.574 -2.229 -0.351 1.00 0.00 O
|
| 25 |
+
HETATM 24 C20 UNL 1 -0.627 -4.337 -0.512 1.00 0.00 C
|
| 26 |
+
HETATM 25 C21 UNL 1 -0.448 -4.705 0.981 1.00 0.00 C
|
| 27 |
+
HETATM 26 C22 UNL 1 -1.463 -4.040 3.035 1.00 0.00 C
|
| 28 |
+
HETATM 27 O5 UNL 1 -1.867 -6.339 3.786 1.00 0.00 O
|
| 29 |
+
HETATM 28 O6 UNL 1 -0.152 -5.264 6.256 1.00 0.00 O
|
| 30 |
+
HETATM 29 O7 UNL 1 -2.686 -3.440 3.479 1.00 0.00 O
|
| 31 |
+
HETATM 30 C23 UNL 1 -2.574 -1.248 4.502 1.00 0.00 C
|
| 32 |
+
HETATM 31 O8 UNL 1 -2.664 -0.535 5.731 1.00 0.00 O
|
| 33 |
+
HETATM 32 C24 UNL 1 -1.354 -3.220 5.610 1.00 0.00 C
|
| 34 |
+
HETATM 33 C25 UNL 1 0.752 -2.197 6.123 1.00 0.00 C
|
| 35 |
+
HETATM 34 C26 UNL 1 2.027 -1.775 5.445 1.00 0.00 C
|
| 36 |
+
HETATM 35 C27 UNL 1 2.916 -2.740 4.953 1.00 0.00 C
|
| 37 |
+
HETATM 36 C28 UNL 1 4.078 -2.359 4.282 1.00 0.00 C
|
| 38 |
+
HETATM 37 C29 UNL 1 4.378 -1.005 4.095 1.00 0.00 C
|
| 39 |
+
HETATM 38 C30 UNL 1 5.605 -0.599 3.337 1.00 0.00 C
|
| 40 |
+
HETATM 39 C31 UNL 1 3.488 -0.040 4.575 1.00 0.00 C
|
| 41 |
+
HETATM 40 C32 UNL 1 2.320 -0.420 5.244 1.00 0.00 C
|
| 42 |
+
HETATM 41 N1 UNL 1 0.499 -4.919 -1.280 1.00 0.00 N
|
| 43 |
+
HETATM 42 C33 UNL 1 0.447 -5.110 -2.648 1.00 0.00 C
|
| 44 |
+
HETATM 43 O9 UNL 1 -0.511 -4.805 -3.335 1.00 0.00 O
|
| 45 |
+
HETATM 44 C34 UNL 1 1.687 -5.775 -3.216 1.00 0.00 C
|
| 46 |
+
HETATM 45 C35 UNL 1 2.490 -4.864 -4.142 1.00 0.00 C
|
| 47 |
+
HETATM 46 C36 UNL 1 2.348 -5.213 -5.628 1.00 0.00 C
|
| 48 |
+
HETATM 47 C37 UNL 1 1.008 -4.845 -6.267 1.00 0.00 C
|
| 49 |
+
HETATM 48 C38 UNL 1 0.665 -3.349 -6.307 1.00 0.00 C
|
| 50 |
+
HETATM 49 C39 UNL 1 1.520 -2.529 -7.281 1.00 0.00 C
|
| 51 |
+
HETATM 50 C40 UNL 1 2.768 -1.868 -6.683 1.00 0.00 C
|
| 52 |
+
HETATM 51 C41 UNL 1 2.446 -0.700 -5.744 1.00 0.00 C
|
| 53 |
+
HETATM 52 C42 UNL 1 3.724 0.030 -5.324 1.00 0.00 C
|
| 54 |
+
HETATM 53 C43 UNL 1 3.505 1.151 -4.304 1.00 0.00 C
|
| 55 |
+
HETATM 54 C44 UNL 1 3.148 2.522 -4.890 1.00 0.00 C
|
| 56 |
+
HETATM 55 C45 UNL 1 1.759 2.681 -5.510 1.00 0.00 C
|
| 57 |
+
HETATM 56 C46 UNL 1 0.621 2.282 -4.571 1.00 0.00 C
|
| 58 |
+
HETATM 57 C47 UNL 1 -0.749 2.588 -5.180 1.00 0.00 C
|
| 59 |
+
HETATM 58 C48 UNL 1 -1.867 2.127 -4.242 1.00 0.00 C
|
| 60 |
+
HETATM 59 C49 UNL 1 -3.247 2.537 -4.756 1.00 0.00 C
|
| 61 |
+
HETATM 60 C50 UNL 1 -4.403 1.920 -3.962 1.00 0.00 C
|
| 62 |
+
HETATM 61 C51 UNL 1 -4.366 2.224 -2.462 1.00 0.00 C
|
| 63 |
+
HETATM 62 C52 UNL 1 -5.629 1.710 -1.769 1.00 0.00 C
|
| 64 |
+
HETATM 63 C53 UNL 1 -5.586 1.802 -0.242 1.00 0.00 C
|
| 65 |
+
HETATM 64 C54 UNL 1 -5.521 3.234 0.292 1.00 0.00 C
|
| 66 |
+
HETATM 65 C55 UNL 1 -5.615 3.318 1.822 1.00 0.00 C
|
| 67 |
+
HETATM 66 C56 UNL 1 -6.974 2.862 2.363 1.00 0.00 C
|
| 68 |
+
HETATM 67 C57 UNL 1 -7.178 3.163 3.849 1.00 0.00 C
|
| 69 |
+
HETATM 68 C58 UNL 1 -6.198 2.442 4.758 1.00 0.00 C
|
| 70 |
+
HETATM 69 H1 UNL 1 -3.471 -3.017 5.301 1.00 0.00 H
|
| 71 |
+
HETATM 70 H2 UNL 1 -2.149 -5.214 5.881 1.00 0.00 H
|
| 72 |
+
HETATM 71 H3 UNL 1 -0.018 -5.479 3.803 1.00 0.00 H
|
| 73 |
+
HETATM 72 H4 UNL 1 6.429 5.566 -3.035 1.00 0.00 H
|
| 74 |
+
HETATM 73 H5 UNL 1 5.943 4.085 -3.878 1.00 0.00 H
|
| 75 |
+
HETATM 74 H6 UNL 1 7.252 4.033 -2.682 1.00 0.00 H
|
| 76 |
+
HETATM 75 H7 UNL 1 4.303 4.642 -2.102 1.00 0.00 H
|
| 77 |
+
HETATM 76 H8 UNL 1 5.109 3.106 -1.771 1.00 0.00 H
|
| 78 |
+
HETATM 77 H9 UNL 1 6.714 4.334 -0.237 1.00 0.00 H
|
| 79 |
+
HETATM 78 H10 UNL 1 5.805 5.822 -0.524 1.00 0.00 H
|
| 80 |
+
HETATM 79 H11 UNL 1 4.685 3.248 0.705 1.00 0.00 H
|
| 81 |
+
HETATM 80 H12 UNL 1 3.741 4.708 0.377 1.00 0.00 H
|
| 82 |
+
HETATM 81 H13 UNL 1 6.240 4.757 2.126 1.00 0.00 H
|
| 83 |
+
HETATM 82 H14 UNL 1 5.018 6.011 1.973 1.00 0.00 H
|
| 84 |
+
HETATM 83 H15 UNL 1 4.624 3.237 3.238 1.00 0.00 H
|
| 85 |
+
HETATM 84 H16 UNL 1 4.912 4.743 4.089 1.00 0.00 H
|
| 86 |
+
HETATM 85 H17 UNL 1 2.720 5.611 2.869 1.00 0.00 H
|
| 87 |
+
HETATM 86 H18 UNL 1 2.665 4.650 4.342 1.00 0.00 H
|
| 88 |
+
HETATM 87 H19 UNL 1 2.293 3.508 1.535 1.00 0.00 H
|
| 89 |
+
HETATM 88 H20 UNL 1 2.285 2.573 3.025 1.00 0.00 H
|
| 90 |
+
HETATM 89 H21 UNL 1 0.358 3.948 3.867 1.00 0.00 H
|
| 91 |
+
HETATM 90 H22 UNL 1 0.337 4.844 2.353 1.00 0.00 H
|
| 92 |
+
HETATM 91 H23 UNL 1 -0.075 1.821 2.623 1.00 0.00 H
|
| 93 |
+
HETATM 92 H24 UNL 1 -1.372 3.006 2.519 1.00 0.00 H
|
| 94 |
+
HETATM 93 H25 UNL 1 -0.498 3.754 0.276 1.00 0.00 H
|
| 95 |
+
HETATM 94 H26 UNL 1 0.705 2.471 0.327 1.00 0.00 H
|
| 96 |
+
HETATM 95 H27 UNL 1 -2.322 2.050 0.412 1.00 0.00 H
|
| 97 |
+
HETATM 96 H28 UNL 1 -1.307 1.924 -1.022 1.00 0.00 H
|
| 98 |
+
HETATM 97 H29 UNL 1 -0.000 0.091 0.060 1.00 0.00 H
|
| 99 |
+
HETATM 98 H30 UNL 1 -1.087 0.143 1.457 1.00 0.00 H
|
| 100 |
+
HETATM 99 H31 UNL 1 -3.031 -0.308 -0.056 1.00 0.00 H
|
| 101 |
+
HETATM 100 H32 UNL 1 -1.956 -0.469 -1.424 1.00 0.00 H
|
| 102 |
+
HETATM 101 H33 UNL 1 -1.677 -2.156 1.091 1.00 0.00 H
|
| 103 |
+
HETATM 102 H34 UNL 1 -3.582 -2.821 0.529 1.00 0.00 H
|
| 104 |
+
HETATM 103 H35 UNL 1 -0.806 -2.599 -1.814 1.00 0.00 H
|
| 105 |
+
HETATM 104 H36 UNL 1 1.214 -2.515 -1.028 1.00 0.00 H
|
| 106 |
+
HETATM 105 H37 UNL 1 -1.551 -4.789 -0.892 1.00 0.00 H
|
| 107 |
+
HETATM 106 H38 UNL 1 0.364 -4.108 1.412 1.00 0.00 H
|
| 108 |
+
HETATM 107 H39 UNL 1 -0.147 -5.754 1.075 1.00 0.00 H
|
| 109 |
+
HETATM 108 H40 UNL 1 -0.715 -3.247 2.974 1.00 0.00 H
|
| 110 |
+
HETATM 109 H41 UNL 1 -1.976 -6.416 2.814 1.00 0.00 H
|
| 111 |
+
HETATM 110 H42 UNL 1 -0.367 -5.173 7.208 1.00 0.00 H
|
| 112 |
+
HETATM 111 H43 UNL 1 -1.673 -0.922 3.973 1.00 0.00 H
|
| 113 |
+
HETATM 112 H44 UNL 1 -3.420 -0.964 3.866 1.00 0.00 H
|
| 114 |
+
HETATM 113 H45 UNL 1 -3.611 -0.439 5.942 1.00 0.00 H
|
| 115 |
+
HETATM 114 H46 UNL 1 -1.509 -2.922 6.655 1.00 0.00 H
|
| 116 |
+
HETATM 115 H47 UNL 1 0.309 -1.361 6.676 1.00 0.00 H
|
| 117 |
+
HETATM 116 H48 UNL 1 0.960 -3.004 6.834 1.00 0.00 H
|
| 118 |
+
HETATM 117 H49 UNL 1 2.692 -3.798 5.081 1.00 0.00 H
|
| 119 |
+
HETATM 118 H50 UNL 1 4.744 -3.124 3.895 1.00 0.00 H
|
| 120 |
+
HETATM 119 H51 UNL 1 6.461 -1.221 3.624 1.00 0.00 H
|
| 121 |
+
HETATM 120 H52 UNL 1 5.875 0.443 3.546 1.00 0.00 H
|
| 122 |
+
HETATM 121 H53 UNL 1 5.434 -0.704 2.260 1.00 0.00 H
|
| 123 |
+
HETATM 122 H54 UNL 1 3.689 1.019 4.429 1.00 0.00 H
|
| 124 |
+
HETATM 123 H55 UNL 1 1.634 0.349 5.596 1.00 0.00 H
|
| 125 |
+
HETATM 124 H56 UNL 1 1.388 -5.024 -0.809 1.00 0.00 H
|
| 126 |
+
HETATM 125 H57 UNL 1 1.384 -6.705 -3.713 1.00 0.00 H
|
| 127 |
+
HETATM 126 H58 UNL 1 2.339 -6.080 -2.387 1.00 0.00 H
|
| 128 |
+
HETATM 127 H59 UNL 1 3.551 -4.992 -3.889 1.00 0.00 H
|
| 129 |
+
HETATM 128 H60 UNL 1 2.264 -3.805 -3.963 1.00 0.00 H
|
| 130 |
+
HETATM 129 H61 UNL 1 2.506 -6.292 -5.754 1.00 0.00 H
|
| 131 |
+
HETATM 130 H62 UNL 1 3.159 -4.739 -6.190 1.00 0.00 H
|
| 132 |
+
HETATM 131 H63 UNL 1 0.204 -5.377 -5.748 1.00 0.00 H
|
| 133 |
+
HETATM 132 H64 UNL 1 0.999 -5.234 -7.294 1.00 0.00 H
|
| 134 |
+
HETATM 133 H65 UNL 1 -0.375 -3.277 -6.653 1.00 0.00 H
|
| 135 |
+
HETATM 134 H66 UNL 1 0.670 -2.916 -5.302 1.00 0.00 H
|
| 136 |
+
HETATM 135 H67 UNL 1 0.892 -1.740 -7.710 1.00 0.00 H
|
| 137 |
+
HETATM 136 H68 UNL 1 1.823 -3.163 -8.125 1.00 0.00 H
|
| 138 |
+
HETATM 137 H69 UNL 1 3.373 -1.485 -7.518 1.00 0.00 H
|
| 139 |
+
HETATM 138 H70 UNL 1 3.386 -2.598 -6.161 1.00 0.00 H
|
| 140 |
+
HETATM 139 H71 UNL 1 1.767 -0.014 -6.257 1.00 0.00 H
|
| 141 |
+
HETATM 140 H72 UNL 1 1.924 -1.067 -4.853 1.00 0.00 H
|
| 142 |
+
HETATM 141 H73 UNL 1 4.246 0.418 -6.205 1.00 0.00 H
|
| 143 |
+
HETATM 142 H74 UNL 1 4.393 -0.707 -4.862 1.00 0.00 H
|
| 144 |
+
HETATM 143 H75 UNL 1 4.458 1.286 -3.772 1.00 0.00 H
|
| 145 |
+
HETATM 144 H76 UNL 1 2.785 0.848 -3.537 1.00 0.00 H
|
| 146 |
+
HETATM 145 H77 UNL 1 3.901 2.803 -5.638 1.00 0.00 H
|
| 147 |
+
HETATM 146 H78 UNL 1 3.237 3.262 -4.082 1.00 0.00 H
|
| 148 |
+
HETATM 147 H79 UNL 1 1.635 3.736 -5.792 1.00 0.00 H
|
| 149 |
+
HETATM 148 H80 UNL 1 1.697 2.115 -6.449 1.00 0.00 H
|
| 150 |
+
HETATM 149 H81 UNL 1 0.726 2.822 -3.622 1.00 0.00 H
|
| 151 |
+
HETATM 150 H82 UNL 1 0.678 1.213 -4.341 1.00 0.00 H
|
| 152 |
+
HETATM 151 H83 UNL 1 -0.837 3.665 -5.362 1.00 0.00 H
|
| 153 |
+
HETATM 152 H84 UNL 1 -0.847 2.082 -6.145 1.00 0.00 H
|
| 154 |
+
HETATM 153 H85 UNL 1 -1.820 1.037 -4.128 1.00 0.00 H
|
| 155 |
+
HETATM 154 H86 UNL 1 -1.703 2.566 -3.252 1.00 0.00 H
|
| 156 |
+
HETATM 155 H87 UNL 1 -3.332 3.629 -4.733 1.00 0.00 H
|
| 157 |
+
HETATM 156 H88 UNL 1 -3.351 2.233 -5.804 1.00 0.00 H
|
| 158 |
+
HETATM 157 H89 UNL 1 -4.400 0.833 -4.111 1.00 0.00 H
|
| 159 |
+
HETATM 158 H90 UNL 1 -5.343 2.292 -4.386 1.00 0.00 H
|
| 160 |
+
HETATM 159 H91 UNL 1 -4.265 3.304 -2.308 1.00 0.00 H
|
| 161 |
+
HETATM 160 H92 UNL 1 -3.495 1.743 -2.012 1.00 0.00 H
|
| 162 |
+
HETATM 161 H93 UNL 1 -5.776 0.656 -2.037 1.00 0.00 H
|
| 163 |
+
HETATM 162 H94 UNL 1 -6.502 2.253 -2.143 1.00 0.00 H
|
| 164 |
+
HETATM 163 H95 UNL 1 -6.484 1.303 0.138 1.00 0.00 H
|
| 165 |
+
HETATM 164 H96 UNL 1 -4.730 1.234 0.142 1.00 0.00 H
|
| 166 |
+
HETATM 165 H97 UNL 1 -4.574 3.694 -0.014 1.00 0.00 H
|
| 167 |
+
HETATM 166 H98 UNL 1 -6.323 3.834 -0.155 1.00 0.00 H
|
| 168 |
+
HETATM 167 H99 UNL 1 -5.441 4.358 2.119 1.00 0.00 H
|
| 169 |
+
HETATM 168 HA0 UNL 1 -4.811 2.721 2.267 1.00 0.00 H
|
| 170 |
+
HETATM 169 HA1 UNL 1 -7.772 3.360 1.799 1.00 0.00 H
|
| 171 |
+
HETATM 170 HA2 UNL 1 -7.099 1.786 2.203 1.00 0.00 H
|
| 172 |
+
HETATM 171 HA3 UNL 1 -8.196 2.859 4.123 1.00 0.00 H
|
| 173 |
+
HETATM 172 HA4 UNL 1 -7.116 4.244 4.024 1.00 0.00 H
|
| 174 |
+
HETATM 173 HA5 UNL 1 -5.190 2.853 4.659 1.00 0.00 H
|
| 175 |
+
HETATM 174 HA6 UNL 1 -6.158 1.373 4.531 1.00 0.00 H
|
| 176 |
+
HETATM 175 HA7 UNL 1 -6.501 2.556 5.801 1.00 0.00 H
|
| 177 |
+
CONECT 1 25 26
|
| 178 |
+
CONECT 2 29 30 32 69
|
| 179 |
+
CONECT 3 32 33
|
| 180 |
+
CONECT 4 5 28 32 70
|
| 181 |
+
CONECT 5 26 27 71
|
| 182 |
+
CONECT 6 7 72 73 74
|
| 183 |
+
CONECT 7 8 75 76
|
| 184 |
+
CONECT 8 9 77 78
|
| 185 |
+
CONECT 9 10 79 80
|
| 186 |
+
CONECT 10 11 81 82
|
| 187 |
+
CONECT 11 12 83 84
|
| 188 |
+
CONECT 12 13 85 86
|
| 189 |
+
CONECT 13 14 87 88
|
| 190 |
+
CONECT 14 15 89 90
|
| 191 |
+
CONECT 15 16 91 92
|
| 192 |
+
CONECT 16 17 93 94
|
| 193 |
+
CONECT 17 18 95 96
|
| 194 |
+
CONECT 18 19 97 98
|
| 195 |
+
CONECT 19 20 99 100
|
| 196 |
+
CONECT 20 21 22 101
|
| 197 |
+
CONECT 21 102
|
| 198 |
+
CONECT 22 23 24 103
|
| 199 |
+
CONECT 23 104
|
| 200 |
+
CONECT 24 25 41 105
|
| 201 |
+
CONECT 25 106 107
|
| 202 |
+
CONECT 26 29 108
|
| 203 |
+
CONECT 27 109
|
| 204 |
+
CONECT 28 110
|
| 205 |
+
CONECT 30 31 111 112
|
| 206 |
+
CONECT 31 113
|
| 207 |
+
CONECT 32 114
|
| 208 |
+
CONECT 33 34 115 116
|
| 209 |
+
CONECT 34 35 35 40
|
| 210 |
+
CONECT 35 36 117
|
| 211 |
+
CONECT 36 37 37 118
|
| 212 |
+
CONECT 37 38 39
|
| 213 |
+
CONECT 38 119 120 121
|
| 214 |
+
CONECT 39 40 40 122
|
| 215 |
+
CONECT 40 123
|
| 216 |
+
CONECT 41 42 124
|
| 217 |
+
CONECT 42 43 43 44
|
| 218 |
+
CONECT 44 45 125 126
|
| 219 |
+
CONECT 45 46 127 128
|
| 220 |
+
CONECT 46 47 129 130
|
| 221 |
+
CONECT 47 48 131 132
|
| 222 |
+
CONECT 48 49 133 134
|
| 223 |
+
CONECT 49 50 135 136
|
| 224 |
+
CONECT 50 51 137 138
|
| 225 |
+
CONECT 51 52 139 140
|
| 226 |
+
CONECT 52 53 141 142
|
| 227 |
+
CONECT 53 54 143 144
|
| 228 |
+
CONECT 54 55 145 146
|
| 229 |
+
CONECT 55 56 147 148
|
| 230 |
+
CONECT 56 57 149 150
|
| 231 |
+
CONECT 57 58 151 152
|
| 232 |
+
CONECT 58 59 153 154
|
| 233 |
+
CONECT 59 60 155 156
|
| 234 |
+
CONECT 60 61 157 158
|
| 235 |
+
CONECT 61 62 159 160
|
| 236 |
+
CONECT 62 63 161 162
|
| 237 |
+
CONECT 63 64 163 164
|
| 238 |
+
CONECT 64 65 165 166
|
| 239 |
+
CONECT 65 66 167 168
|
| 240 |
+
CONECT 66 67 169 170
|
| 241 |
+
CONECT 67 68 171 172
|
| 242 |
+
CONECT 68 173 174 175
|
| 243 |
+
END
|
6mji/6mji_ligand.mol2
ADDED
|
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|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Aug 2 16:14:52 2021
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
6mji_ligand
|
| 7 |
+
169 170 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 C1 96.0930 220.0080 322.2870 C.3 1 JTD 0.1880
|
| 14 |
+
2 C2 96.6720 217.4010 324.8400 C.3 1 JTD 0.0730
|
| 15 |
+
3 C3 96.5670 217.9610 323.4160 C.3 1 JTD 0.1133
|
| 16 |
+
4 C4 97.8470 217.7440 322.6120 C.3 1 JTD 0.1153
|
| 17 |
+
5 C5 97.6970 218.4320 321.2610 C.3 1 JTD 0.1143
|
| 18 |
+
6 C6 97.3340 219.8940 321.4390 C.3 1 JTD 0.1341
|
| 19 |
+
7 CBT 83.9010 223.9600 310.2820 C.3 1 JTD -0.0653
|
| 20 |
+
8 CBS 84.9110 222.8080 310.2340 C.3 1 JTD -0.0559
|
| 21 |
+
9 CBR 84.2090 221.4760 310.4620 C.3 1 JTD -0.0533
|
| 22 |
+
10 CBQ 85.2130 220.3030 310.3670 C.3 1 JTD -0.0531
|
| 23 |
+
11 CBP 85.5870 219.8180 311.7670 C.3 1 JTD -0.0531
|
| 24 |
+
12 CBO 86.1740 218.3990 311.7410 C.3 1 JTD -0.0531
|
| 25 |
+
13 CBN 86.1770 217.8930 313.1930 C.3 1 JTD -0.0531
|
| 26 |
+
14 CBM 87.1360 216.7120 313.3680 C.3 1 JTD -0.0531
|
| 27 |
+
15 CBL 87.1460 216.2940 314.8490 C.3 1 JTD -0.0531
|
| 28 |
+
16 CBK 88.2350 217.0630 315.6170 C.3 1 JTD -0.0531
|
| 29 |
+
17 CBJ 88.4560 216.4030 316.9810 C.3 1 JTD -0.0531
|
| 30 |
+
18 CBI 89.6890 217.0090 317.6760 C.3 1 JTD -0.0530
|
| 31 |
+
19 CBH 89.3620 218.4010 318.2470 C.3 1 JTD -0.0506
|
| 32 |
+
20 CBG 90.3370 218.7860 319.3790 C.3 1 JTD -0.0243
|
| 33 |
+
21 CAQ 91.7910 218.7950 318.8920 C.3 1 JTD 0.0833
|
| 34 |
+
22 OAR 91.8970 219.4820 317.6300 O.3 1 JTD -0.3892
|
| 35 |
+
23 CAP 92.7180 219.5050 319.8870 C.3 1 JTD 0.1059
|
| 36 |
+
24 OAS 92.3020 220.8590 320.0520 O.3 1 JTD -0.3869
|
| 37 |
+
25 CAN 92.7310 218.8350 321.2620 C.3 1 JTD 0.0936
|
| 38 |
+
26 CAM 93.7440 219.5470 322.1720 C.3 1 JTD 0.0762
|
| 39 |
+
27 O1 95.0220 219.4110 321.5650 O.3 1 JTD -0.3463
|
| 40 |
+
28 O5 97.0790 220.4900 320.1510 O.3 1 JTD -0.3841
|
| 41 |
+
29 O3 98.9200 218.3630 320.5470 O.3 1 JTD -0.3864
|
| 42 |
+
30 O2 96.3100 219.3640 323.5540 O.3 1 JTD -0.3405
|
| 43 |
+
31 O6 96.8390 215.9870 324.7650 O.3 1 JTD -0.3924
|
| 44 |
+
32 O4 98.9740 218.3210 323.2870 O.3 1 JTD -0.3710
|
| 45 |
+
33 CAT 99.7670 217.4230 324.0610 C.3 1 JTD 0.0511
|
| 46 |
+
34 CAU 101.0110 217.0150 323.2820 C.3 1 JTD -0.0175
|
| 47 |
+
35 CAV 100.9520 215.7190 322.4950 C.3 1 JTD -0.0478
|
| 48 |
+
36 CAW 101.7240 215.7630 323.7950 C.3 1 JTD -0.0478
|
| 49 |
+
37 NAO 93.1490 217.4390 321.1410 N.am 1 JTD -0.2791
|
| 50 |
+
38 CBE 92.8180 216.5650 322.0890 C.2 1 JTD 0.1764
|
| 51 |
+
39 OBF 92.1560 216.8610 323.0800 O.2 1 JTD -0.3971
|
| 52 |
+
40 CBU 93.3540 215.1500 321.8790 C.3 1 JTD 0.0372
|
| 53 |
+
41 CBV 92.2650 214.1130 322.1130 C.3 1 JTD -0.0361
|
| 54 |
+
42 CBW 91.2910 214.0530 320.9410 C.3 1 JTD -0.0510
|
| 55 |
+
43 CBX 90.1480 213.1470 321.3970 C.3 1 JTD -0.0529
|
| 56 |
+
44 CBY 89.1600 212.8520 320.2670 C.3 1 JTD -0.0531
|
| 57 |
+
45 CBZ 88.0110 212.0750 320.9180 C.3 1 JTD -0.0531
|
| 58 |
+
46 CCA 86.9720 211.6540 319.8910 C.3 1 JTD -0.0531
|
| 59 |
+
47 CCB 85.8430 210.8850 320.6080 C.3 1 JTD -0.0531
|
| 60 |
+
48 CCC 84.7240 211.8650 320.9810 C.3 1 JTD -0.0531
|
| 61 |
+
49 CCD 83.7000 211.2210 321.9220 C.3 1 JTD -0.0531
|
| 62 |
+
50 CCE 83.5340 212.1100 323.1560 C.3 1 JTD -0.0531
|
| 63 |
+
51 CCF 82.3340 211.6670 323.9990 C.3 1 JTD -0.0531
|
| 64 |
+
52 CCG 82.6860 210.4380 324.8340 C.3 1 JTD -0.0531
|
| 65 |
+
53 CCH 82.9620 210.8130 326.2950 C.3 1 JTD -0.0531
|
| 66 |
+
54 CCI 82.7400 209.5940 327.2030 C.3 1 JTD -0.0531
|
| 67 |
+
55 CCJ 83.7760 208.5110 326.9070 C.3 1 JTD -0.0531
|
| 68 |
+
56 CCK 83.4890 207.2550 327.7490 C.3 1 JTD -0.0531
|
| 69 |
+
57 CCL 84.7970 206.6320 328.2480 C.3 1 JTD -0.0531
|
| 70 |
+
58 CCM 85.2110 205.4170 327.4140 C.3 1 JTD -0.0531
|
| 71 |
+
59 CCN 85.8880 205.8250 326.1050 C.3 1 JTD -0.0531
|
| 72 |
+
60 CCO 87.2670 205.1580 325.9950 C.3 1 JTD -0.0531
|
| 73 |
+
61 CCP 87.5000 204.6420 324.5710 C.3 1 JTD -0.0531
|
| 74 |
+
62 CCQ 87.7970 205.7940 323.6140 C.3 1 JTD -0.0533
|
| 75 |
+
63 CCR 86.7440 205.8630 322.5200 C.3 1 JTD -0.0559
|
| 76 |
+
64 CCS 87.1080 206.9880 321.5420 C.3 1 JTD -0.0653
|
| 77 |
+
65 H1 95.8626 221.0689 322.4641 H 1 JTD 0.0937
|
| 78 |
+
66 H2 95.7540 217.6360 325.3986 H 1 JTD 0.0584
|
| 79 |
+
67 H3 97.5370 217.8491 325.3509 H 1 JTD 0.0584
|
| 80 |
+
68 H4 95.7315 217.4752 322.8907 H 1 JTD 0.0647
|
| 81 |
+
69 H5 98.0138 216.6661 322.4696 H 1 JTD 0.0649
|
| 82 |
+
70 H6 96.9063 217.9270 320.6867 H 1 JTD 0.0648
|
| 83 |
+
71 H7 98.1655 220.4205 321.9303 H 1 JTD 0.0671
|
| 84 |
+
72 H8 84.4240 224.9133 310.1157 H 1 JTD 0.0230
|
| 85 |
+
73 H9 83.4112 223.9775 311.2668 H 1 JTD 0.0230
|
| 86 |
+
74 H10 83.1430 223.8160 309.4980 H 1 JTD 0.0230
|
| 87 |
+
75 H11 85.6684 222.9572 311.0177 H 1 JTD 0.0263
|
| 88 |
+
76 H12 85.4002 222.7958 309.2488 H 1 JTD 0.0263
|
| 89 |
+
77 H13 83.4277 221.3447 309.6989 H 1 JTD 0.0265
|
| 90 |
+
78 H14 83.7491 221.4770 311.4612 H 1 JTD 0.0265
|
| 91 |
+
79 H15 86.1200 220.6416 309.8448 H 1 JTD 0.0265
|
| 92 |
+
80 H16 84.7541 219.4757 309.8058 H 1 JTD 0.0265
|
| 93 |
+
81 H17 84.6852 219.8188 312.3969 H 1 JTD 0.0265
|
| 94 |
+
82 H18 86.3332 220.5042 312.1941 H 1 JTD 0.0265
|
| 95 |
+
83 H19 87.2002 218.4208 311.3455 H 1 JTD 0.0265
|
| 96 |
+
84 H20 85.5528 217.7436 311.1129 H 1 JTD 0.0265
|
| 97 |
+
85 H21 85.1601 217.5719 313.4628 H 1 JTD 0.0265
|
| 98 |
+
86 H22 86.4915 218.7115 313.8572 H 1 JTD 0.0265
|
| 99 |
+
87 H23 88.1494 217.0106 313.0617 H 1 JTD 0.0265
|
| 100 |
+
88 H24 86.7994 215.8678 312.7483 H 1 JTD 0.0265
|
| 101 |
+
89 H25 87.3466 215.2148 314.9195 H 1 JTD 0.0265
|
| 102 |
+
90 H26 86.1646 216.5144 315.2943 H 1 JTD 0.0265
|
| 103 |
+
91 H27 87.9159 218.1058 315.7611 H 1 JTD 0.0265
|
| 104 |
+
92 H28 89.1731 217.0426 315.0429 H 1 JTD 0.0265
|
| 105 |
+
93 H29 88.6132 215.3234 316.8403 H 1 JTD 0.0265
|
| 106 |
+
94 H30 87.5687 216.5654 317.6105 H 1 JTD 0.0265
|
| 107 |
+
95 H31 90.5064 217.1012 316.9457 H 1 JTD 0.0265
|
| 108 |
+
96 H32 90.0031 216.3469 318.4963 H 1 JTD 0.0265
|
| 109 |
+
97 H33 88.3365 218.3933 318.6447 H 1 JTD 0.0266
|
| 110 |
+
98 H34 89.4371 219.1456 317.4409 H 1 JTD 0.0266
|
| 111 |
+
99 H35 90.2392 218.0578 320.1976 H 1 JTD 0.0291
|
| 112 |
+
100 H36 90.0778 219.7894 319.7478 H 1 JTD 0.0291
|
| 113 |
+
101 H37 92.1248 217.7541 318.7691 H 1 JTD 0.0620
|
| 114 |
+
102 H38 91.6001 220.3785 317.7328 H 1 JTD 0.2099
|
| 115 |
+
103 H39 93.7396 219.4883 319.4795 H 1 JTD 0.0643
|
| 116 |
+
104 H40 92.3389 221.3048 319.2140 H 1 JTD 0.2100
|
| 117 |
+
105 H41 91.7255 218.8871 321.7050 H 1 JTD 0.0605
|
| 118 |
+
106 H42 93.7485 219.0808 323.1683 H 1 JTD 0.0585
|
| 119 |
+
107 H43 93.4829 220.6114 322.2663 H 1 JTD 0.0585
|
| 120 |
+
108 H44 96.3595 220.0348 319.7295 H 1 JTD 0.2101
|
| 121 |
+
109 H45 98.8146 218.7793 319.6996 H 1 JTD 0.2100
|
| 122 |
+
110 H46 96.9051 215.6301 325.6429 H 1 JTD 0.2095
|
| 123 |
+
111 H47 99.1753 216.5261 324.2964 H 1 JTD 0.0563
|
| 124 |
+
112 H48 100.0696 217.9183 324.9954 H 1 JTD 0.0563
|
| 125 |
+
113 H49 101.5609 217.8908 322.9071 H 1 JTD 0.0323
|
| 126 |
+
114 H50 101.4910 215.6325 321.5400 H 1 JTD 0.0269
|
| 127 |
+
115 H51 100.0090 215.1557 322.4362 H 1 JTD 0.0269
|
| 128 |
+
116 H52 101.3408 215.2353 324.6808 H 1 JTD 0.0269
|
| 129 |
+
117 H53 102.8228 215.7121 323.7846 H 1 JTD 0.0269
|
| 130 |
+
118 H54 93.6818 217.1418 320.3487 H 1 JTD 0.1856
|
| 131 |
+
119 H55 94.1793 214.9699 322.5835 H 1 JTD 0.0502
|
| 132 |
+
120 H56 93.7249 215.0554 320.8478 H 1 JTD 0.0502
|
| 133 |
+
121 H57 91.7105 214.3764 323.0257 H 1 JTD 0.0290
|
| 134 |
+
122 H58 92.7327 213.1256 322.2402 H 1 JTD 0.0290
|
| 135 |
+
123 H59 91.7846 213.6300 320.0537 H 1 JTD 0.0267
|
| 136 |
+
124 H60 90.9123 215.0585 320.7055 H 1 JTD 0.0267
|
| 137 |
+
125 H61 89.6094 213.6421 322.2185 H 1 JTD 0.0265
|
| 138 |
+
126 H62 90.5704 212.1967 321.7556 H 1 JTD 0.0265
|
| 139 |
+
127 H63 89.6402 212.2447 319.4856 H 1 JTD 0.0265
|
| 140 |
+
128 H64 88.7889 213.7892 319.8267 H 1 JTD 0.0265
|
| 141 |
+
129 H65 87.5293 212.7142 321.6726 H 1 JTD 0.0265
|
| 142 |
+
130 H66 88.4176 211.1761 321.4045 H 1 JTD 0.0265
|
| 143 |
+
131 H67 87.4403 211.0041 319.1371 H 1 JTD 0.0265
|
| 144 |
+
132 H68 86.5565 212.5459 319.3992 H 1 JTD 0.0265
|
| 145 |
+
133 H69 86.2395 210.4149 321.5200 H 1 JTD 0.0265
|
| 146 |
+
134 H70 85.4441 210.1084 319.9388 H 1 JTD 0.0265
|
| 147 |
+
135 H71 84.2114 212.1877 320.0628 H 1 JTD 0.0265
|
| 148 |
+
136 H72 85.1670 212.7393 321.4803 H 1 JTD 0.0265
|
| 149 |
+
137 H73 84.0548 210.2260 322.2287 H 1 JTD 0.0265
|
| 150 |
+
138 H74 82.7340 211.1226 321.4051 H 1 JTD 0.0265
|
| 151 |
+
139 H75 83.3805 213.1497 322.8314 H 1 JTD 0.0265
|
| 152 |
+
140 H76 84.4455 212.0479 323.7685 H 1 JTD 0.0265
|
| 153 |
+
141 H77 81.4946 211.4219 323.3317 H 1 JTD 0.0265
|
| 154 |
+
142 H78 82.0413 212.4879 324.6702 H 1 JTD 0.0265
|
| 155 |
+
143 H79 83.5836 209.9633 324.4110 H 1 JTD 0.0265
|
| 156 |
+
144 H80 81.8454 209.7293 324.7994 H 1 JTD 0.0265
|
| 157 |
+
145 H81 82.2806 211.6215 326.5982 H 1 JTD 0.0265
|
| 158 |
+
146 H82 84.0030 211.1548 326.3927 H 1 JTD 0.0265
|
| 159 |
+
147 H83 81.7326 209.1893 327.0260 H 1 JTD 0.0265
|
| 160 |
+
148 H84 82.8310 209.9043 328.2544 H 1 JTD 0.0265
|
| 161 |
+
149 H85 84.7788 208.8910 327.1520 H 1 JTD 0.0265
|
| 162 |
+
150 H86 83.7335 208.2499 325.8393 H 1 JTD 0.0265
|
| 163 |
+
151 H87 82.9509 206.5206 327.1316 H 1 JTD 0.0265
|
| 164 |
+
152 H88 82.8678 207.5329 328.6132 H 1 JTD 0.0265
|
| 165 |
+
153 H89 84.6633 206.3159 329.2931 H 1 JTD 0.0265
|
| 166 |
+
154 H90 85.5939 207.3883 328.1927 H 1 JTD 0.0265
|
| 167 |
+
155 H91 84.3143 204.8243 327.1804 H 1 JTD 0.0265
|
| 168 |
+
156 H92 85.9121 204.8055 328.0009 H 1 JTD 0.0265
|
| 169 |
+
157 H93 86.0096 206.9180 326.0833 H 1 JTD 0.0265
|
| 170 |
+
158 H94 85.2621 205.5088 325.2575 H 1 JTD 0.0265
|
| 171 |
+
159 H95 87.3185 204.3143 326.6989 H 1 JTD 0.0265
|
| 172 |
+
160 H96 88.0460 205.8930 326.2459 H 1 JTD 0.0265
|
| 173 |
+
161 H97 86.5988 204.1127 324.2281 H 1 JTD 0.0265
|
| 174 |
+
162 H98 88.3536 203.9483 324.5748 H 1 JTD 0.0265
|
| 175 |
+
163 H99 88.7849 205.6385 323.1560 H 1 JTD 0.0265
|
| 176 |
+
164 H100 87.7979 206.7399 324.1755 H 1 JTD 0.0265
|
| 177 |
+
165 H101 85.7606 206.0684 322.9679 H 1 JTD 0.0263
|
| 178 |
+
166 H102 86.7088 204.9043 321.9818 H 1 JTD 0.0263
|
| 179 |
+
167 H103 86.3492 207.0429 320.7475 H 1 JTD 0.0230
|
| 180 |
+
168 H104 88.0919 206.7817 321.0956 H 1 JTD 0.0230
|
| 181 |
+
169 H105 87.1437 207.9458 322.0817 H 1 JTD 0.0230
|
| 182 |
+
@<TRIPOS>BOND
|
| 183 |
+
1 1 6 1
|
| 184 |
+
2 27 1 1
|
| 185 |
+
3 1 30 1
|
| 186 |
+
4 3 2 1
|
| 187 |
+
5 2 31 1
|
| 188 |
+
6 3 4 1
|
| 189 |
+
7 30 3 1
|
| 190 |
+
8 5 4 1
|
| 191 |
+
9 4 32 1
|
| 192 |
+
10 6 5 1
|
| 193 |
+
11 5 29 1
|
| 194 |
+
12 6 28 1
|
| 195 |
+
13 8 7 1
|
| 196 |
+
14 9 8 1
|
| 197 |
+
15 10 9 1
|
| 198 |
+
16 11 10 1
|
| 199 |
+
17 12 11 1
|
| 200 |
+
18 13 12 1
|
| 201 |
+
19 14 13 1
|
| 202 |
+
20 15 14 1
|
| 203 |
+
21 16 15 1
|
| 204 |
+
22 17 16 1
|
| 205 |
+
23 18 17 1
|
| 206 |
+
24 19 18 1
|
| 207 |
+
25 20 19 1
|
| 208 |
+
26 21 20 1
|
| 209 |
+
27 21 22 1
|
| 210 |
+
28 23 21 1
|
| 211 |
+
29 23 24 1
|
| 212 |
+
30 25 23 1
|
| 213 |
+
31 26 25 1
|
| 214 |
+
32 25 37 1
|
| 215 |
+
33 26 27 1
|
| 216 |
+
34 32 33 1
|
| 217 |
+
35 33 34 1
|
| 218 |
+
36 34 35 1
|
| 219 |
+
37 34 36 1
|
| 220 |
+
38 35 36 1
|
| 221 |
+
39 37 38 am
|
| 222 |
+
40 38 39 2
|
| 223 |
+
41 38 40 1
|
| 224 |
+
42 40 41 1
|
| 225 |
+
43 41 42 1
|
| 226 |
+
44 42 43 1
|
| 227 |
+
45 43 44 1
|
| 228 |
+
46 44 45 1
|
| 229 |
+
47 45 46 1
|
| 230 |
+
48 46 47 1
|
| 231 |
+
49 47 48 1
|
| 232 |
+
50 48 49 1
|
| 233 |
+
51 49 50 1
|
| 234 |
+
52 50 51 1
|
| 235 |
+
53 51 52 1
|
| 236 |
+
54 52 53 1
|
| 237 |
+
55 53 54 1
|
| 238 |
+
56 54 55 1
|
| 239 |
+
57 55 56 1
|
| 240 |
+
58 56 57 1
|
| 241 |
+
59 57 58 1
|
| 242 |
+
60 58 59 1
|
| 243 |
+
61 59 60 1
|
| 244 |
+
62 60 61 1
|
| 245 |
+
63 61 62 1
|
| 246 |
+
64 62 63 1
|
| 247 |
+
65 63 64 1
|
| 248 |
+
66 1 65 1
|
| 249 |
+
67 2 66 1
|
| 250 |
+
68 2 67 1
|
| 251 |
+
69 3 68 1
|
| 252 |
+
70 4 69 1
|
| 253 |
+
71 5 70 1
|
| 254 |
+
72 6 71 1
|
| 255 |
+
73 7 72 1
|
| 256 |
+
74 7 73 1
|
| 257 |
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@<TRIPOS>SUBSTRUCTURE
|
| 354 |
+
1 JTD 1
|
| 355 |
+
|
6mji/6mji_ligand.sdf
ADDED
|
@@ -0,0 +1,345 @@
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|
| 1 |
+
6mji_ligand
|
| 2 |
+
-I-interpret-
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| 3 |
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| 111 |
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93.4836 220.5992 322.2870 H 0 0 0 0 0
|
| 112 |
+
96.8497 221.4149 320.2674 H 0 0 0 0 0
|
| 113 |
+
99.1663 217.4432 320.4245 H 0 0 0 0 0
|
| 114 |
+
96.9058 215.6263 325.6521 H 0 0 0 0 0
|
| 115 |
+
99.1799 216.5330 324.2876 H 0 0 0 0 0
|
| 116 |
+
100.0700 217.9187 324.9833 H 0 0 0 0 0
|
| 117 |
+
101.2949 218.0398 323.0427 H 0 0 0 0 0
|
| 118 |
+
101.1066 215.3837 321.4694 H 0 0 0 0 0
|
| 119 |
+
100.1987 215.0916 322.0184 H 0 0 0 0 0
|
| 120 |
+
101.8077 215.1884 324.7175 H 0 0 0 0 0
|
| 121 |
+
102.7048 215.4770 324.1750 H 0 0 0 0 0
|
| 122 |
+
93.6925 217.1359 320.3328 H 0 0 0 0 0
|
| 123 |
+
94.1625 214.9738 322.5885 H 0 0 0 0 0
|
| 124 |
+
93.7079 215.0593 320.8521 H 0 0 0 0 0
|
| 125 |
+
91.7105 214.3903 323.0095 H 0 0 0 0 0
|
| 126 |
+
92.7357 213.1359 322.2217 H 0 0 0 0 0
|
| 127 |
+
91.7727 213.6634 320.0442 H 0 0 0 0 0
|
| 128 |
+
90.9285 215.0459 320.6749 H 0 0 0 0 0
|
| 129 |
+
89.6085 213.6567 322.1953 H 0 0 0 0 0
|
| 130 |
+
90.5762 212.2013 321.7292 H 0 0 0 0 0
|
| 131 |
+
89.6280 212.2769 319.4681 H 0 0 0 0 0
|
| 132 |
+
88.8053 213.7696 319.7977 H 0 0 0 0 0
|
| 133 |
+
87.5293 212.7209 321.6521 H 0 0 0 0 0
|
| 134 |
+
88.4202 211.1782 321.3833 H 0 0 0 0 0
|
| 135 |
+
87.4347 211.0135 319.1402 H 0 0 0 0 0
|
| 136 |
+
86.5620 212.5360 319.3989 H 0 0 0 0 0
|
| 137 |
+
86.2352 210.4166 321.5107 H 0 0 0 0 0
|
| 138 |
+
85.4485 210.1135 319.9468 H 0 0 0 0 0
|
| 139 |
+
84.2108 212.1654 320.0675 H 0 0 0 0 0
|
| 140 |
+
85.1701 212.7192 321.4904 H 0 0 0 0 0
|
| 141 |
+
84.0470 210.2327 322.2236 H 0 0 0 0 0
|
| 142 |
+
82.7430 211.1179 321.4105 H 0 0 0 0 0
|
| 143 |
+
83.3687 213.1358 322.8266 H 0 0 0 0 0
|
| 144 |
+
84.4349 212.0328 323.7647 H 0 0 0 0 0
|
| 145 |
+
81.5086 211.4160 323.3328 H 0 0 0 0 0
|
| 146 |
+
82.0543 212.4801 324.6689 H 0 0 0 0 0
|
| 147 |
+
83.5851 209.9834 324.4180 H 0 0 0 0 0
|
| 148 |
+
81.8420 209.7488 324.8075 H 0 0 0 0 0
|
| 149 |
+
82.2824 211.6109 326.5943 H 0 0 0 0 0
|
| 150 |
+
83.9953 211.1466 326.3899 H 0 0 0 0 0
|
| 151 |
+
81.7440 209.1914 327.0183 H 0 0 0 0 0
|
| 152 |
+
82.8392 209.9043 328.2432 H 0 0 0 0 0
|
| 153 |
+
84.7676 208.8886 327.1567 H 0 0 0 0 0
|
| 154 |
+
83.7269 208.2502 325.8498 H 0 0 0 0 0
|
| 155 |
+
82.9636 206.5271 327.1308 H 0 0 0 0 0
|
| 156 |
+
82.8807 207.5366 328.6085 H 0 0 0 0 0
|
| 157 |
+
84.6464 206.3032 329.2763 H 0 0 0 0 0
|
| 158 |
+
85.5832 207.3828 328.1686 H 0 0 0 0 0
|
| 159 |
+
84.3134 204.8484 327.1709 H 0 0 0 0 0
|
| 160 |
+
85.9208 204.8296 327.9963 H 0 0 0 0 0
|
| 161 |
+
86.0116 206.9078 326.0881 H 0 0 0 0 0
|
| 162 |
+
85.2682 205.5064 325.2669 H 0 0 0 0 0
|
| 163 |
+
87.3109 204.3180 326.6882 H 0 0 0 0 0
|
| 164 |
+
88.0361 205.8917 326.2366 H 0 0 0 0 0
|
| 165 |
+
86.5994 204.1295 324.2328 H 0 0 0 0 0
|
| 166 |
+
88.3543 203.9651 324.5795 H 0 0 0 0 0
|
| 167 |
+
88.7728 205.6313 323.1563 H 0 0 0 0 0
|
| 168 |
+
87.7884 206.7297 324.1730 H 0 0 0 0 0
|
| 169 |
+
85.7684 206.0637 322.9626 H 0 0 0 0 0
|
| 170 |
+
86.7060 204.9127 321.9876 H 0 0 0 0 0
|
| 171 |
+
87.1431 207.9365 322.0780 H 0 0 0 0 0
|
| 172 |
+
88.0831 206.7825 321.1004 H 0 0 0 0 0
|
| 173 |
+
86.3554 207.0414 320.7553 H 0 0 0 0 0
|
| 174 |
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1 6 1 0 0 0
|
| 175 |
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27 1 1 0 0 0
|
| 176 |
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1 30 1 0 0 0
|
| 177 |
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3 2 1 0 0 0
|
| 178 |
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2 31 1 0 0 0
|
| 179 |
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3 4 1 0 0 0
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| 180 |
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30 3 1 0 0 0
|
| 181 |
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5 4 1 0 0 0
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| 182 |
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4 32 1 0 0 0
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| 183 |
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6 5 1 0 0 0
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| 184 |
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5 29 1 0 0 0
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| 185 |
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6 28 1 0 0 0
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| 186 |
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8 7 1 0 0 0
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| 187 |
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9 8 1 0 0 0
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| 188 |
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10 9 1 0 0 0
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| 189 |
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11 10 1 0 0 0
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| 190 |
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| 191 |
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13 12 1 0 0 0
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| 192 |
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14 13 1 0 0 0
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| 193 |
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15 14 1 0 0 0
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| 194 |
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16 15 1 0 0 0
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| 195 |
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17 16 1 0 0 0
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| 196 |
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18 17 1 0 0 0
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| 197 |
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| 198 |
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| 199 |
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| 200 |
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| 201 |
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| 202 |
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| 203 |
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| 204 |
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| 206 |
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| 207 |
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| 208 |
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| 209 |
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| 210 |
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34 36 1 0 0 0
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| 211 |
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35 36 1 0 0 0
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| 212 |
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37 38 1 0 0 0
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| 213 |
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38 39 2 0 0 0
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| 214 |
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38 40 1 0 0 0
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| 215 |
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40 41 1 0 0 0
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| 216 |
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41 42 1 0 0 0
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| 218 |
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| 219 |
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| 220 |
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| 221 |
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| 222 |
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| 230 |
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55 56 1 0 0 0
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| 231 |
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56 57 1 0 0 0
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| 232 |
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57 58 1 0 0 0
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| 233 |
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58 59 1 0 0 0
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| 234 |
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59 60 1 0 0 0
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| 235 |
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60 61 1 0 0 0
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| 236 |
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61 62 1 0 0 0
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| 237 |
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62 63 1 0 0 0
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| 238 |
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63 64 1 0 0 0
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| 239 |
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1 65 1 0 0 0
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| 240 |
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| 241 |
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| 242 |
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| 243 |
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| 244 |
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| 245 |
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| 246 |
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| 247 |
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| 248 |
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| 249 |
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| 250 |
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| 251 |
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| 252 |
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9 78 1 0 0 0
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| 253 |
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10 79 1 0 0 0
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| 254 |
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10 80 1 0 0 0
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| 255 |
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11 81 1 0 0 0
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| 256 |
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11 82 1 0 0 0
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| 257 |
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12 83 1 0 0 0
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| 258 |
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12 84 1 0 0 0
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| 259 |
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| 260 |
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| 261 |
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| 262 |
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| 263 |
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| 264 |
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| 265 |
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16 91 1 0 0 0
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| 266 |
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16 92 1 0 0 0
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| 267 |
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17 93 1 0 0 0
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| 268 |
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17 94 1 0 0 0
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| 269 |
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18 95 1 0 0 0
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| 270 |
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18 96 1 0 0 0
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| 271 |
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19 97 1 0 0 0
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| 272 |
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19 98 1 0 0 0
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| 273 |
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20 99 1 0 0 0
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| 274 |
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20100 1 0 0 0
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| 275 |
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21101 1 0 0 0
|
| 276 |
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22102 1 0 0 0
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| 277 |
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23103 1 0 0 0
|
| 278 |
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24104 1 0 0 0
|
| 279 |
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25105 1 0 0 0
|
| 280 |
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26106 1 0 0 0
|
| 281 |
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26107 1 0 0 0
|
| 282 |
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28108 1 0 0 0
|
| 283 |
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29109 1 0 0 0
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| 284 |
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31110 1 0 0 0
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| 285 |
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33111 1 0 0 0
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| 286 |
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33112 1 0 0 0
|
| 287 |
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34113 1 0 0 0
|
| 288 |
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35114 1 0 0 0
|
| 289 |
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35115 1 0 0 0
|
| 290 |
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36116 1 0 0 0
|
| 291 |
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36117 1 0 0 0
|
| 292 |
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37118 1 0 0 0
|
| 293 |
+
40119 1 0 0 0
|
| 294 |
+
40120 1 0 0 0
|
| 295 |
+
41121 1 0 0 0
|
| 296 |
+
41122 1 0 0 0
|
| 297 |
+
42123 1 0 0 0
|
| 298 |
+
42124 1 0 0 0
|
| 299 |
+
43125 1 0 0 0
|
| 300 |
+
43126 1 0 0 0
|
| 301 |
+
44127 1 0 0 0
|
| 302 |
+
44128 1 0 0 0
|
| 303 |
+
45129 1 0 0 0
|
| 304 |
+
45130 1 0 0 0
|
| 305 |
+
46131 1 0 0 0
|
| 306 |
+
46132 1 0 0 0
|
| 307 |
+
47133 1 0 0 0
|
| 308 |
+
47134 1 0 0 0
|
| 309 |
+
48135 1 0 0 0
|
| 310 |
+
48136 1 0 0 0
|
| 311 |
+
49137 1 0 0 0
|
| 312 |
+
49138 1 0 0 0
|
| 313 |
+
50139 1 0 0 0
|
| 314 |
+
50140 1 0 0 0
|
| 315 |
+
51141 1 0 0 0
|
| 316 |
+
51142 1 0 0 0
|
| 317 |
+
52143 1 0 0 0
|
| 318 |
+
52144 1 0 0 0
|
| 319 |
+
53145 1 0 0 0
|
| 320 |
+
53146 1 0 0 0
|
| 321 |
+
54147 1 0 0 0
|
| 322 |
+
54148 1 0 0 0
|
| 323 |
+
55149 1 0 0 0
|
| 324 |
+
55150 1 0 0 0
|
| 325 |
+
56151 1 0 0 0
|
| 326 |
+
56152 1 0 0 0
|
| 327 |
+
57153 1 0 0 0
|
| 328 |
+
57154 1 0 0 0
|
| 329 |
+
58155 1 0 0 0
|
| 330 |
+
58156 1 0 0 0
|
| 331 |
+
59157 1 0 0 0
|
| 332 |
+
59158 1 0 0 0
|
| 333 |
+
60159 1 0 0 0
|
| 334 |
+
60160 1 0 0 0
|
| 335 |
+
61161 1 0 0 0
|
| 336 |
+
61162 1 0 0 0
|
| 337 |
+
62163 1 0 0 0
|
| 338 |
+
62164 1 0 0 0
|
| 339 |
+
63165 1 0 0 0
|
| 340 |
+
63166 1 0 0 0
|
| 341 |
+
64167 1 0 0 0
|
| 342 |
+
64168 1 0 0 0
|
| 343 |
+
64169 1 0 0 0
|
| 344 |
+
M END
|
| 345 |
+
$$$$
|
6mji/6mji_protein_alphafold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
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6mji/6mji_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
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6mji/6mji_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
6mji/6mji_rdkit_ligand.pdb
ADDED
|
@@ -0,0 +1,232 @@
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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 |
+
COMPND 6mji_ligand
|
| 2 |
+
HETATM 1 C1 UNL 1 -0.512 -4.253 4.066 1.00 0.00 C
|
| 3 |
+
HETATM 2 C2 UNL 1 -1.173 -3.801 7.415 1.00 0.00 C
|
| 4 |
+
HETATM 3 C3 UNL 1 -0.708 -3.038 6.163 1.00 0.00 C
|
| 5 |
+
HETATM 4 C4 UNL 1 -1.806 -2.252 5.421 1.00 0.00 C
|
| 6 |
+
HETATM 5 C5 UNL 1 -2.733 -3.147 4.576 1.00 0.00 C
|
| 7 |
+
HETATM 6 C6 UNL 1 -2.041 -4.429 4.087 1.00 0.00 C
|
| 8 |
+
HETATM 7 C7 UNL 1 -0.434 7.790 -0.605 1.00 0.00 C
|
| 9 |
+
HETATM 8 C8 UNL 1 1.086 7.818 -0.599 1.00 0.00 C
|
| 10 |
+
HETATM 9 C9 UNL 1 1.715 6.736 0.283 1.00 0.00 C
|
| 11 |
+
HETATM 10 C10 UNL 1 1.321 6.763 1.764 1.00 0.00 C
|
| 12 |
+
HETATM 11 C11 UNL 1 1.717 8.056 2.476 1.00 0.00 C
|
| 13 |
+
HETATM 12 C12 UNL 1 1.311 8.105 3.955 1.00 0.00 C
|
| 14 |
+
HETATM 13 C13 UNL 1 2.033 7.089 4.850 1.00 0.00 C
|
| 15 |
+
HETATM 14 C14 UNL 1 1.178 5.857 5.164 1.00 0.00 C
|
| 16 |
+
HETATM 15 C15 UNL 1 1.834 4.902 6.166 1.00 0.00 C
|
| 17 |
+
HETATM 16 C16 UNL 1 3.181 4.309 5.741 1.00 0.00 C
|
| 18 |
+
HETATM 17 C17 UNL 1 3.100 3.477 4.459 1.00 0.00 C
|
| 19 |
+
HETATM 18 C18 UNL 1 4.455 2.847 4.126 1.00 0.00 C
|
| 20 |
+
HETATM 19 C19 UNL 1 4.471 2.130 2.774 1.00 0.00 C
|
| 21 |
+
HETATM 20 C20 UNL 1 3.509 0.945 2.608 1.00 0.00 C
|
| 22 |
+
HETATM 21 C21 UNL 1 3.816 -0.239 3.530 1.00 0.00 C
|
| 23 |
+
HETATM 22 O1 UNL 1 3.340 0.034 4.855 1.00 0.00 O
|
| 24 |
+
HETATM 23 C22 UNL 1 3.241 -1.601 3.066 1.00 0.00 C
|
| 25 |
+
HETATM 24 O2 UNL 1 3.770 -2.576 3.998 1.00 0.00 O
|
| 26 |
+
HETATM 25 C23 UNL 1 1.688 -1.714 3.082 1.00 0.00 C
|
| 27 |
+
HETATM 26 C24 UNL 1 1.221 -3.167 2.829 1.00 0.00 C
|
| 28 |
+
HETATM 27 O3 UNL 1 -0.196 -3.246 3.085 1.00 0.00 O
|
| 29 |
+
HETATM 28 O4 UNL 1 -2.514 -4.761 2.764 1.00 0.00 O
|
| 30 |
+
HETATM 29 O5 UNL 1 -3.936 -3.464 5.297 1.00 0.00 O
|
| 31 |
+
HETATM 30 O6 UNL 1 0.060 -3.911 5.325 1.00 0.00 O
|
| 32 |
+
HETATM 31 O7 UNL 1 -1.980 -4.923 7.088 1.00 0.00 O
|
| 33 |
+
HETATM 32 O8 UNL 1 -2.618 -1.457 6.303 1.00 0.00 O
|
| 34 |
+
HETATM 33 C25 UNL 1 -2.071 -0.172 6.602 1.00 0.00 C
|
| 35 |
+
HETATM 34 C26 UNL 1 -2.498 0.804 5.550 1.00 0.00 C
|
| 36 |
+
HETATM 35 C27 UNL 1 -2.866 2.220 5.919 1.00 0.00 C
|
| 37 |
+
HETATM 36 C28 UNL 1 -3.934 1.256 5.476 1.00 0.00 C
|
| 38 |
+
HETATM 37 N1 UNL 1 0.984 -0.798 2.172 1.00 0.00 N
|
| 39 |
+
HETATM 38 C29 UNL 1 1.230 -0.748 0.818 1.00 0.00 C
|
| 40 |
+
HETATM 39 O9 UNL 1 2.145 -1.362 0.276 1.00 0.00 O
|
| 41 |
+
HETATM 40 C30 UNL 1 0.273 0.159 0.069 1.00 0.00 C
|
| 42 |
+
HETATM 41 C31 UNL 1 0.793 0.484 -1.331 1.00 0.00 C
|
| 43 |
+
HETATM 42 C32 UNL 1 -0.100 1.468 -2.087 1.00 0.00 C
|
| 44 |
+
HETATM 43 C33 UNL 1 -1.384 0.826 -2.619 1.00 0.00 C
|
| 45 |
+
HETATM 44 C34 UNL 1 -2.232 1.859 -3.366 1.00 0.00 C
|
| 46 |
+
HETATM 45 C35 UNL 1 -3.519 1.284 -3.965 1.00 0.00 C
|
| 47 |
+
HETATM 46 C36 UNL 1 -3.255 0.354 -5.153 1.00 0.00 C
|
| 48 |
+
HETATM 47 C37 UNL 1 -4.526 -0.121 -5.865 1.00 0.00 C
|
| 49 |
+
HETATM 48 C38 UNL 1 -5.423 0.973 -6.446 1.00 0.00 C
|
| 50 |
+
HETATM 49 C39 UNL 1 -4.768 1.981 -7.398 1.00 0.00 C
|
| 51 |
+
HETATM 50 C40 UNL 1 -4.346 1.414 -8.759 1.00 0.00 C
|
| 52 |
+
HETATM 51 C41 UNL 1 -2.922 0.855 -8.848 1.00 0.00 C
|
| 53 |
+
HETATM 52 C42 UNL 1 -1.836 1.917 -8.646 1.00 0.00 C
|
| 54 |
+
HETATM 53 C43 UNL 1 -0.419 1.400 -8.920 1.00 0.00 C
|
| 55 |
+
HETATM 54 C44 UNL 1 0.008 0.272 -7.977 1.00 0.00 C
|
| 56 |
+
HETATM 55 C45 UNL 1 1.473 -0.116 -8.196 1.00 0.00 C
|
| 57 |
+
HETATM 56 C46 UNL 1 1.935 -1.225 -7.245 1.00 0.00 C
|
| 58 |
+
HETATM 57 C47 UNL 1 1.363 -2.599 -7.610 1.00 0.00 C
|
| 59 |
+
HETATM 58 C48 UNL 1 1.775 -3.704 -6.630 1.00 0.00 C
|
| 60 |
+
HETATM 59 C49 UNL 1 1.093 -3.564 -5.266 1.00 0.00 C
|
| 61 |
+
HETATM 60 C50 UNL 1 1.424 -4.743 -4.349 1.00 0.00 C
|
| 62 |
+
HETATM 61 C51 UNL 1 0.836 -4.586 -2.942 1.00 0.00 C
|
| 63 |
+
HETATM 62 C52 UNL 1 -0.694 -4.658 -2.919 1.00 0.00 C
|
| 64 |
+
HETATM 63 C53 UNL 1 -1.278 -4.618 -1.504 1.00 0.00 C
|
| 65 |
+
HETATM 64 C54 UNL 1 -1.047 -3.289 -0.803 1.00 0.00 C
|
| 66 |
+
HETATM 65 H1 UNL 1 -0.060 -5.194 3.729 1.00 0.00 H
|
| 67 |
+
HETATM 66 H2 UNL 1 -0.297 -4.185 7.951 1.00 0.00 H
|
| 68 |
+
HETATM 67 H3 UNL 1 -1.732 -3.147 8.092 1.00 0.00 H
|
| 69 |
+
HETATM 68 H4 UNL 1 0.009 -2.298 6.539 1.00 0.00 H
|
| 70 |
+
HETATM 69 H5 UNL 1 -1.297 -1.591 4.706 1.00 0.00 H
|
| 71 |
+
HETATM 70 H6 UNL 1 -3.077 -2.557 3.716 1.00 0.00 H
|
| 72 |
+
HETATM 71 H7 UNL 1 -2.314 -5.275 4.723 1.00 0.00 H
|
| 73 |
+
HETATM 72 H8 UNL 1 -0.819 8.504 -1.341 1.00 0.00 H
|
| 74 |
+
HETATM 73 H9 UNL 1 -0.809 6.796 -0.871 1.00 0.00 H
|
| 75 |
+
HETATM 74 H10 UNL 1 -0.842 8.066 0.371 1.00 0.00 H
|
| 76 |
+
HETATM 75 H11 UNL 1 1.434 8.811 -0.295 1.00 0.00 H
|
| 77 |
+
HETATM 76 H12 UNL 1 1.442 7.670 -1.626 1.00 0.00 H
|
| 78 |
+
HETATM 77 H13 UNL 1 1.448 5.753 -0.125 1.00 0.00 H
|
| 79 |
+
HETATM 78 H14 UNL 1 2.806 6.816 0.204 1.00 0.00 H
|
| 80 |
+
HETATM 79 H15 UNL 1 0.244 6.591 1.871 1.00 0.00 H
|
| 81 |
+
HETATM 80 H16 UNL 1 1.823 5.917 2.245 1.00 0.00 H
|
| 82 |
+
HETATM 81 H17 UNL 1 2.799 8.208 2.389 1.00 0.00 H
|
| 83 |
+
HETATM 82 H18 UNL 1 1.240 8.909 1.980 1.00 0.00 H
|
| 84 |
+
HETATM 83 H19 UNL 1 0.223 8.011 4.050 1.00 0.00 H
|
| 85 |
+
HETATM 84 H20 UNL 1 1.563 9.109 4.320 1.00 0.00 H
|
| 86 |
+
HETATM 85 H21 UNL 1 2.274 7.583 5.800 1.00 0.00 H
|
| 87 |
+
HETATM 86 H22 UNL 1 2.987 6.800 4.396 1.00 0.00 H
|
| 88 |
+
HETATM 87 H23 UNL 1 0.224 6.189 5.595 1.00 0.00 H
|
| 89 |
+
HETATM 88 H24 UNL 1 0.923 5.319 4.247 1.00 0.00 H
|
| 90 |
+
HETATM 89 H25 UNL 1 1.135 4.082 6.374 1.00 0.00 H
|
| 91 |
+
HETATM 90 H26 UNL 1 1.976 5.431 7.118 1.00 0.00 H
|
| 92 |
+
HETATM 91 H27 UNL 1 3.923 5.107 5.622 1.00 0.00 H
|
| 93 |
+
HETATM 92 H28 UNL 1 3.545 3.673 6.557 1.00 0.00 H
|
| 94 |
+
HETATM 93 H29 UNL 1 2.786 4.108 3.622 1.00 0.00 H
|
| 95 |
+
HETATM 94 H30 UNL 1 2.341 2.698 4.584 1.00 0.00 H
|
| 96 |
+
HETATM 95 H31 UNL 1 5.215 3.638 4.094 1.00 0.00 H
|
| 97 |
+
HETATM 96 H32 UNL 1 4.762 2.163 4.924 1.00 0.00 H
|
| 98 |
+
HETATM 97 H33 UNL 1 4.245 2.864 1.989 1.00 0.00 H
|
| 99 |
+
HETATM 98 H34 UNL 1 5.494 1.785 2.578 1.00 0.00 H
|
| 100 |
+
HETATM 99 H35 UNL 1 3.600 0.617 1.567 1.00 0.00 H
|
| 101 |
+
HETATM 100 H36 UNL 1 2.485 1.299 2.759 1.00 0.00 H
|
| 102 |
+
HETATM 101 H37 UNL 1 4.905 -0.348 3.617 1.00 0.00 H
|
| 103 |
+
HETATM 102 H38 UNL 1 3.503 -0.785 5.361 1.00 0.00 H
|
| 104 |
+
HETATM 103 H39 UNL 1 3.642 -1.859 2.082 1.00 0.00 H
|
| 105 |
+
HETATM 104 H40 UNL 1 4.688 -2.758 3.724 1.00 0.00 H
|
| 106 |
+
HETATM 105 H41 UNL 1 1.330 -1.440 4.082 1.00 0.00 H
|
| 107 |
+
HETATM 106 H42 UNL 1 1.377 -3.455 1.785 1.00 0.00 H
|
| 108 |
+
HETATM 107 H43 UNL 1 1.774 -3.877 3.452 1.00 0.00 H
|
| 109 |
+
HETATM 108 H44 UNL 1 -2.042 -4.164 2.154 1.00 0.00 H
|
| 110 |
+
HETATM 109 H45 UNL 1 -4.050 -2.736 5.939 1.00 0.00 H
|
| 111 |
+
HETATM 110 H46 UNL 1 -2.330 -5.287 7.917 1.00 0.00 H
|
| 112 |
+
HETATM 111 H47 UNL 1 -2.468 0.122 7.580 1.00 0.00 H
|
| 113 |
+
HETATM 112 H48 UNL 1 -0.980 -0.206 6.690 1.00 0.00 H
|
| 114 |
+
HETATM 113 H49 UNL 1 -1.970 0.658 4.617 1.00 0.00 H
|
| 115 |
+
HETATM 114 H50 UNL 1 -2.585 3.013 5.234 1.00 0.00 H
|
| 116 |
+
HETATM 115 H51 UNL 1 -2.853 2.513 6.963 1.00 0.00 H
|
| 117 |
+
HETATM 116 H52 UNL 1 -4.373 1.394 4.495 1.00 0.00 H
|
| 118 |
+
HETATM 117 H53 UNL 1 -4.630 0.888 6.222 1.00 0.00 H
|
| 119 |
+
HETATM 118 H54 UNL 1 0.081 -0.470 2.487 1.00 0.00 H
|
| 120 |
+
HETATM 119 H55 UNL 1 -0.698 -0.347 0.017 1.00 0.00 H
|
| 121 |
+
HETATM 120 H56 UNL 1 0.147 1.085 0.641 1.00 0.00 H
|
| 122 |
+
HETATM 121 H57 UNL 1 1.791 0.931 -1.236 1.00 0.00 H
|
| 123 |
+
HETATM 122 H58 UNL 1 0.920 -0.435 -1.916 1.00 0.00 H
|
| 124 |
+
HETATM 123 H59 UNL 1 -0.341 2.322 -1.444 1.00 0.00 H
|
| 125 |
+
HETATM 124 H60 UNL 1 0.470 1.864 -2.937 1.00 0.00 H
|
| 126 |
+
HETATM 125 H61 UNL 1 -1.118 -0.001 -3.287 1.00 0.00 H
|
| 127 |
+
HETATM 126 H62 UNL 1 -1.970 0.404 -1.795 1.00 0.00 H
|
| 128 |
+
HETATM 127 H63 UNL 1 -2.507 2.658 -2.666 1.00 0.00 H
|
| 129 |
+
HETATM 128 H64 UNL 1 -1.638 2.329 -4.160 1.00 0.00 H
|
| 130 |
+
HETATM 129 H65 UNL 1 -4.132 2.131 -4.290 1.00 0.00 H
|
| 131 |
+
HETATM 130 H66 UNL 1 -4.091 0.753 -3.195 1.00 0.00 H
|
| 132 |
+
HETATM 131 H67 UNL 1 -2.594 0.853 -5.867 1.00 0.00 H
|
| 133 |
+
HETATM 132 H68 UNL 1 -2.715 -0.536 -4.808 1.00 0.00 H
|
| 134 |
+
HETATM 133 H69 UNL 1 -4.246 -0.818 -6.662 1.00 0.00 H
|
| 135 |
+
HETATM 134 H70 UNL 1 -5.124 -0.709 -5.157 1.00 0.00 H
|
| 136 |
+
HETATM 135 H71 UNL 1 -6.264 0.492 -6.963 1.00 0.00 H
|
| 137 |
+
HETATM 136 H72 UNL 1 -5.876 1.533 -5.619 1.00 0.00 H
|
| 138 |
+
HETATM 137 H73 UNL 1 -5.527 2.751 -7.598 1.00 0.00 H
|
| 139 |
+
HETATM 138 H74 UNL 1 -3.948 2.507 -6.903 1.00 0.00 H
|
| 140 |
+
HETATM 139 H75 UNL 1 -5.054 0.637 -9.070 1.00 0.00 H
|
| 141 |
+
HETATM 140 H76 UNL 1 -4.434 2.218 -9.503 1.00 0.00 H
|
| 142 |
+
HETATM 141 H77 UNL 1 -2.797 0.415 -9.846 1.00 0.00 H
|
| 143 |
+
HETATM 142 H78 UNL 1 -2.797 0.039 -8.134 1.00 0.00 H
|
| 144 |
+
HETATM 143 H79 UNL 1 -1.872 2.314 -7.625 1.00 0.00 H
|
| 145 |
+
HETATM 144 H80 UNL 1 -2.028 2.762 -9.318 1.00 0.00 H
|
| 146 |
+
HETATM 145 H81 UNL 1 -0.349 1.058 -9.960 1.00 0.00 H
|
| 147 |
+
HETATM 146 H82 UNL 1 0.278 2.241 -8.816 1.00 0.00 H
|
| 148 |
+
HETATM 147 H83 UNL 1 -0.135 0.590 -6.937 1.00 0.00 H
|
| 149 |
+
HETATM 148 H84 UNL 1 -0.633 -0.600 -8.141 1.00 0.00 H
|
| 150 |
+
HETATM 149 H85 UNL 1 1.631 -0.425 -9.236 1.00 0.00 H
|
| 151 |
+
HETATM 150 H86 UNL 1 2.101 0.767 -8.027 1.00 0.00 H
|
| 152 |
+
HETATM 151 H87 UNL 1 1.668 -0.950 -6.219 1.00 0.00 H
|
| 153 |
+
HETATM 152 H88 UNL 1 3.030 -1.282 -7.282 1.00 0.00 H
|
| 154 |
+
HETATM 153 H89 UNL 1 0.270 -2.565 -7.666 1.00 0.00 H
|
| 155 |
+
HETATM 154 H90 UNL 1 1.720 -2.872 -8.610 1.00 0.00 H
|
| 156 |
+
HETATM 155 H91 UNL 1 1.498 -4.671 -7.069 1.00 0.00 H
|
| 157 |
+
HETATM 156 H92 UNL 1 2.865 -3.709 -6.510 1.00 0.00 H
|
| 158 |
+
HETATM 157 H93 UNL 1 0.010 -3.500 -5.416 1.00 0.00 H
|
| 159 |
+
HETATM 158 H94 UNL 1 1.410 -2.635 -4.780 1.00 0.00 H
|
| 160 |
+
HETATM 159 H95 UNL 1 1.065 -5.678 -4.798 1.00 0.00 H
|
| 161 |
+
HETATM 160 H96 UNL 1 2.515 -4.833 -4.259 1.00 0.00 H
|
| 162 |
+
HETATM 161 H97 UNL 1 1.240 -5.384 -2.308 1.00 0.00 H
|
| 163 |
+
HETATM 162 H98 UNL 1 1.180 -3.637 -2.517 1.00 0.00 H
|
| 164 |
+
HETATM 163 H99 UNL 1 -1.016 -5.590 -3.399 1.00 0.00 H
|
| 165 |
+
HETATM 164 HA0 UNL 1 -1.123 -3.834 -3.502 1.00 0.00 H
|
| 166 |
+
HETATM 165 HA1 UNL 1 -0.857 -5.430 -0.900 1.00 0.00 H
|
| 167 |
+
HETATM 166 HA2 UNL 1 -2.359 -4.795 -1.569 1.00 0.00 H
|
| 168 |
+
HETATM 167 HA3 UNL 1 -1.401 -2.453 -1.414 1.00 0.00 H
|
| 169 |
+
HETATM 168 HA4 UNL 1 0.015 -3.137 -0.587 1.00 0.00 H
|
| 170 |
+
HETATM 169 HA5 UNL 1 -1.585 -3.263 0.149 1.00 0.00 H
|
| 171 |
+
CONECT 1 6 27 30 65
|
| 172 |
+
CONECT 2 3 31 66 67
|
| 173 |
+
CONECT 3 4 30 68
|
| 174 |
+
CONECT 4 5 32 69
|
| 175 |
+
CONECT 5 6 29 70
|
| 176 |
+
CONECT 6 28 71
|
| 177 |
+
CONECT 7 8 72 73 74
|
| 178 |
+
CONECT 8 9 75 76
|
| 179 |
+
CONECT 9 10 77 78
|
| 180 |
+
CONECT 10 11 79 80
|
| 181 |
+
CONECT 11 12 81 82
|
| 182 |
+
CONECT 12 13 83 84
|
| 183 |
+
CONECT 13 14 85 86
|
| 184 |
+
CONECT 14 15 87 88
|
| 185 |
+
CONECT 15 16 89 90
|
| 186 |
+
CONECT 16 17 91 92
|
| 187 |
+
CONECT 17 18 93 94
|
| 188 |
+
CONECT 18 19 95 96
|
| 189 |
+
CONECT 19 20 97 98
|
| 190 |
+
CONECT 20 21 99 100
|
| 191 |
+
CONECT 21 22 23 101
|
| 192 |
+
CONECT 22 102
|
| 193 |
+
CONECT 23 24 25 103
|
| 194 |
+
CONECT 24 104
|
| 195 |
+
CONECT 25 26 37 105
|
| 196 |
+
CONECT 26 27 106 107
|
| 197 |
+
CONECT 28 108
|
| 198 |
+
CONECT 29 109
|
| 199 |
+
CONECT 31 110
|
| 200 |
+
CONECT 32 33
|
| 201 |
+
CONECT 33 34 111 112
|
| 202 |
+
CONECT 34 35 36 113
|
| 203 |
+
CONECT 35 36 114 115
|
| 204 |
+
CONECT 36 116 117
|
| 205 |
+
CONECT 37 38 118
|
| 206 |
+
CONECT 38 39 39 40
|
| 207 |
+
CONECT 40 41 119 120
|
| 208 |
+
CONECT 41 42 121 122
|
| 209 |
+
CONECT 42 43 123 124
|
| 210 |
+
CONECT 43 44 125 126
|
| 211 |
+
CONECT 44 45 127 128
|
| 212 |
+
CONECT 45 46 129 130
|
| 213 |
+
CONECT 46 47 131 132
|
| 214 |
+
CONECT 47 48 133 134
|
| 215 |
+
CONECT 48 49 135 136
|
| 216 |
+
CONECT 49 50 137 138
|
| 217 |
+
CONECT 50 51 139 140
|
| 218 |
+
CONECT 51 52 141 142
|
| 219 |
+
CONECT 52 53 143 144
|
| 220 |
+
CONECT 53 54 145 146
|
| 221 |
+
CONECT 54 55 147 148
|
| 222 |
+
CONECT 55 56 149 150
|
| 223 |
+
CONECT 56 57 151 152
|
| 224 |
+
CONECT 57 58 153 154
|
| 225 |
+
CONECT 58 59 155 156
|
| 226 |
+
CONECT 59 60 157 158
|
| 227 |
+
CONECT 60 61 159 160
|
| 228 |
+
CONECT 61 62 161 162
|
| 229 |
+
CONECT 62 63 163 164
|
| 230 |
+
CONECT 63 64 165 166
|
| 231 |
+
CONECT 64 167 168 169
|
| 232 |
+
END
|
6mjj/6mjj_ligand.mol2
ADDED
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| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Aug 2 16:14:53 2021
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
6mjj_ligand
|
| 7 |
+
172 173 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 C4 97.7740 218.0870 322.9570 C.3 1 JU4 0.1179
|
| 14 |
+
2 C5 97.5470 218.6840 321.5700 C.3 1 JU4 0.1145
|
| 15 |
+
3 C6 97.1730 220.1600 321.7160 C.3 1 JU4 0.1341
|
| 16 |
+
4 O2 96.1230 219.6390 323.8380 O.3 1 JU4 -0.3405
|
| 17 |
+
5 C2 96.6350 217.8010 325.2480 C.3 1 JU4 0.0730
|
| 18 |
+
6 CBT 83.7360 224.2900 310.4460 C.3 1 JU4 -0.0653
|
| 19 |
+
7 CBS 84.7300 223.1270 310.3050 C.3 1 JU4 -0.0559
|
| 20 |
+
8 CBR 84.1780 221.8780 310.9670 C.3 1 JU4 -0.0533
|
| 21 |
+
9 CBQ 85.1680 220.7130 310.8230 C.3 1 JU4 -0.0531
|
| 22 |
+
10 CBP 85.4010 220.1090 312.1970 C.3 1 JU4 -0.0531
|
| 23 |
+
11 CBO 85.9930 218.7050 312.1190 C.3 1 JU4 -0.0531
|
| 24 |
+
12 CBN 86.1250 218.2450 313.5730 C.3 1 JU4 -0.0531
|
| 25 |
+
13 CBM 86.9430 216.9630 313.6760 C.3 1 JU4 -0.0531
|
| 26 |
+
14 CBL 86.9670 216.5070 315.1370 C.3 1 JU4 -0.0531
|
| 27 |
+
15 CBK 88.0840 217.2410 315.9190 C.3 1 JU4 -0.0531
|
| 28 |
+
16 CBJ 88.2730 216.5610 317.2780 C.3 1 JU4 -0.0531
|
| 29 |
+
17 CBI 89.4870 217.1500 318.0330 C.3 1 JU4 -0.0530
|
| 30 |
+
18 CBH 89.1820 218.5580 318.5690 C.3 1 JU4 -0.0506
|
| 31 |
+
19 CBG 90.1690 218.9550 319.6940 C.3 1 JU4 -0.0243
|
| 32 |
+
20 CAQ 91.6100 219.0430 319.1680 C.3 1 JU4 0.0833
|
| 33 |
+
21 OAR 91.6540 219.7790 317.9260 O.3 1 JU4 -0.3892
|
| 34 |
+
22 CAP 92.5420 219.7430 320.1770 C.3 1 JU4 0.1059
|
| 35 |
+
23 OAS 92.1260 221.0890 320.3680 O.3 1 JU4 -0.3869
|
| 36 |
+
24 CAN 92.5580 219.0650 321.5450 C.3 1 JU4 0.0936
|
| 37 |
+
25 CAM 93.5840 219.7700 322.4400 C.3 1 JU4 0.0762
|
| 38 |
+
26 O1 94.8710 219.6000 321.8410 O.3 1 JU4 -0.3463
|
| 39 |
+
27 C1 95.9190 220.2620 322.5450 C.3 1 JU4 0.1880
|
| 40 |
+
28 O5 96.9580 220.7700 320.4180 O.3 1 JU4 -0.3841
|
| 41 |
+
29 O3 98.7400 218.5730 320.7890 O.3 1 JU4 -0.3864
|
| 42 |
+
30 C3 96.4870 218.2630 323.7840 C.3 1 JU4 0.1135
|
| 43 |
+
31 O6 97.0270 216.4200 325.2900 O.3 1 JU4 -0.3924
|
| 44 |
+
32 O4 98.8940 218.7840 323.5450 O.3 1 JU4 -0.3588
|
| 45 |
+
33 CAT 99.7750 218.0300 324.4080 C.3 1 JU4 0.0823
|
| 46 |
+
34 CAU 100.5830 217.1350 323.6990 C.ar 1 JU4 -0.0168
|
| 47 |
+
35 CAV 100.2800 215.7710 323.7150 C.ar 1 JU4 -0.0437
|
| 48 |
+
36 CAW 101.0870 214.8750 323.0250 C.ar 1 JU4 0.0478
|
| 49 |
+
37 CL1 100.7090 213.1820 323.0380 Cl 1 JU4 -0.0718
|
| 50 |
+
38 CAX 102.1990 215.3330 322.3250 C.ar 1 JU4 0.0469
|
| 51 |
+
39 CL2 103.1810 214.1840 321.4660 Cl 1 JU4 -0.0764
|
| 52 |
+
40 CAY 102.5080 216.6920 322.3090 C.ar 1 JU4 -0.0540
|
| 53 |
+
41 CAZ 101.7010 217.5960 322.9980 C.ar 1 JU4 -0.0574
|
| 54 |
+
42 NAO 92.9510 217.6540 321.4340 N.am 1 JU4 -0.2791
|
| 55 |
+
43 CBE 92.5870 216.7650 322.3830 C.2 1 JU4 0.1764
|
| 56 |
+
44 OBF 91.8850 217.0350 323.3610 O.2 1 JU4 -0.3971
|
| 57 |
+
45 CBU 93.1260 215.3450 322.1780 C.3 1 JU4 0.0372
|
| 58 |
+
46 CBV 92.0310 214.3020 322.4130 C.3 1 JU4 -0.0361
|
| 59 |
+
47 CBW 91.0980 214.2110 321.2130 C.3 1 JU4 -0.0510
|
| 60 |
+
48 CBX 89.9660 213.2430 321.5840 C.3 1 JU4 -0.0529
|
| 61 |
+
49 CBY 88.9640 213.1000 320.4420 C.3 1 JU4 -0.0531
|
| 62 |
+
50 CBZ 87.9150 212.0620 320.8840 C.3 1 JU4 -0.0531
|
| 63 |
+
51 CCA 86.5860 212.2860 320.1830 C.3 1 JU4 -0.0531
|
| 64 |
+
52 CCB 85.5330 211.3280 320.7780 C.3 1 JU4 -0.0531
|
| 65 |
+
53 CCC 84.6060 212.0880 321.7230 C.3 1 JU4 -0.0531
|
| 66 |
+
54 CCD 83.4740 211.1740 322.1910 C.3 1 JU4 -0.0531
|
| 67 |
+
55 CCE 82.5480 211.9310 323.1430 C.3 1 JU4 -0.0531
|
| 68 |
+
56 CCF 83.1370 211.9780 324.5520 C.3 1 JU4 -0.0531
|
| 69 |
+
57 CCG 82.4280 210.9730 325.4450 C.3 1 JU4 -0.0531
|
| 70 |
+
58 CCH 83.1880 210.8510 326.7640 C.3 1 JU4 -0.0531
|
| 71 |
+
59 CCI 82.7260 209.6020 327.5120 C.3 1 JU4 -0.0531
|
| 72 |
+
60 CCJ 83.8250 208.5390 327.4650 C.3 1 JU4 -0.0531
|
| 73 |
+
61 CCK 83.3720 207.2700 328.1970 C.3 1 JU4 -0.0531
|
| 74 |
+
62 CCL 84.5600 206.3380 328.4410 C.3 1 JU4 -0.0531
|
| 75 |
+
63 CCM 85.1170 205.7510 327.1240 C.3 1 JU4 -0.0531
|
| 76 |
+
64 CCN 86.4480 206.4100 326.7760 C.3 1 JU4 -0.0531
|
| 77 |
+
65 CCO 87.4850 205.4230 326.2140 C.3 1 JU4 -0.0531
|
| 78 |
+
66 CCP 87.2220 205.0110 324.7570 C.3 1 JU4 -0.0531
|
| 79 |
+
67 CCQ 86.8570 206.1930 323.8700 C.3 1 JU4 -0.0533
|
| 80 |
+
68 CCR 87.0550 205.8110 322.4070 C.3 1 JU4 -0.0559
|
| 81 |
+
69 CCS 86.6060 206.9640 321.5120 C.3 1 JU4 -0.0653
|
| 82 |
+
70 H1 98.0094 217.0156 322.8758 H 1 JU4 0.0652
|
| 83 |
+
71 H2 96.7302 218.1446 321.0681 H 1 JU4 0.0648
|
| 84 |
+
72 H3 97.9906 220.6897 322.2269 H 1 JU4 0.0671
|
| 85 |
+
73 H4 95.6730 217.9225 325.7674 H 1 JU4 0.0584
|
| 86 |
+
74 H5 97.4011 218.4124 325.7473 H 1 JU4 0.0584
|
| 87 |
+
75 H6 84.1499 225.1868 309.9618 H 1 JU4 0.0230
|
| 88 |
+
76 H7 83.5619 224.4963 311.5123 H 1 JU4 0.0230
|
| 89 |
+
77 H8 82.7846 224.0196 309.9647 H 1 JU4 0.0230
|
| 90 |
+
78 H9 85.6806 223.4021 310.7853 H 1 JU4 0.0263
|
| 91 |
+
79 H10 84.9033 222.9253 309.2376 H 1 JU4 0.0263
|
| 92 |
+
80 H11 83.2256 221.6053 310.4890 H 1 JU4 0.0265
|
| 93 |
+
81 H12 84.0079 222.0790 312.0350 H 1 JU4 0.0265
|
| 94 |
+
82 H13 86.1197 221.0827 310.4135 H 1 JU4 0.0265
|
| 95 |
+
83 H14 84.7498 219.9513 310.1485 H 1 JU4 0.0265
|
| 96 |
+
84 H15 84.4395 220.0585 312.7290 H 1 JU4 0.0265
|
| 97 |
+
85 H16 86.0951 220.7551 312.7545 H 1 JU4 0.0265
|
| 98 |
+
86 H17 86.9784 218.7282 311.6306 H 1 JU4 0.0265
|
| 99 |
+
87 H18 85.3230 218.0341 311.5613 H 1 JU4 0.0265
|
| 100 |
+
88 H19 85.1210 218.0634 313.9840 H 1 JU4 0.0265
|
| 101 |
+
89 H20 86.6221 219.0350 314.1551 H 1 JU4 0.0265
|
| 102 |
+
90 H21 87.9703 217.1516 313.3311 H 1 JU4 0.0265
|
| 103 |
+
91 H22 86.4846 216.1812 313.0526 H 1 JU4 0.0265
|
| 104 |
+
92 H23 87.1518 215.4233 315.1745 H 1 JU4 0.0265
|
| 105 |
+
93 H24 85.9949 216.7294 315.6011 H 1 JU4 0.0265
|
| 106 |
+
94 H25 87.7984 218.2925 316.0697 H 1 JU4 0.0265
|
| 107 |
+
95 H26 89.0241 217.1943 315.3497 H 1 JU4 0.0265
|
| 108 |
+
96 H27 88.4357 215.4845 317.1212 H 1 JU4 0.0265
|
| 109 |
+
97 H28 87.3668 216.7106 317.8834 H 1 JU4 0.0265
|
| 110 |
+
98 H29 90.3437 217.2062 317.3454 H 1 JU4 0.0265
|
| 111 |
+
99 H30 89.7374 216.4915 318.8778 H 1 JU4 0.0265
|
| 112 |
+
100 H31 88.1571 218.5757 318.9682 H 1 JU4 0.0266
|
| 113 |
+
101 H32 89.2672 219.2818 317.7451 H 1 JU4 0.0266
|
| 114 |
+
102 H33 90.1247 218.1997 320.4924 H 1 JU4 0.0291
|
| 115 |
+
103 H34 89.8752 219.9345 320.0991 H 1 JU4 0.0291
|
| 116 |
+
104 H35 91.9786 218.0214 318.9934 H 1 JU4 0.0620
|
| 117 |
+
105 H36 91.3236 220.6583 318.0684 H 1 JU4 0.2099
|
| 118 |
+
106 H37 93.5627 219.7327 319.7670 H 1 JU4 0.0643
|
| 119 |
+
107 H38 92.1591 221.5503 319.5381 H 1 JU4 0.2100
|
| 120 |
+
108 H39 91.5570 219.1331 321.9959 H 1 JU4 0.0605
|
| 121 |
+
109 H40 93.5759 219.3218 323.4445 H 1 JU4 0.0585
|
| 122 |
+
110 H41 93.3436 220.8408 322.5143 H 1 JU4 0.0585
|
| 123 |
+
111 H42 95.6564 221.3203 322.6901 H 1 JU4 0.0937
|
| 124 |
+
112 H43 96.2496 220.3211 319.9719 H 1 JU4 0.2101
|
| 125 |
+
113 H44 98.5910 218.9501 319.9299 H 1 JU4 0.2100
|
| 126 |
+
114 H45 95.6845 217.6845 323.3030 H 1 JU4 0.0647
|
| 127 |
+
115 H46 96.3654 215.8910 324.8601 H 1 JU4 0.2095
|
| 128 |
+
116 H47 99.1647 217.4618 325.1254 H 1 JU4 0.0725
|
| 129 |
+
117 H48 100.4218 218.7333 324.9530 H 1 JU4 0.0725
|
| 130 |
+
118 H49 99.4171 215.4127 324.2646 H 1 JU4 0.0563
|
| 131 |
+
119 H50 103.3744 217.0454 321.7617 H 1 JU4 0.0606
|
| 132 |
+
120 H51 101.9398 218.6534 322.9902 H 1 JU4 0.0560
|
| 133 |
+
121 H52 93.4920 217.3496 320.6500 H 1 JU4 0.1856
|
| 134 |
+
122 H53 93.9493 215.1674 322.8855 H 1 JU4 0.0502
|
| 135 |
+
123 H54 93.5000 215.2477 321.1481 H 1 JU4 0.0502
|
| 136 |
+
124 H55 91.4479 214.5864 323.3013 H 1 JU4 0.0290
|
| 137 |
+
125 H56 92.4988 213.3206 322.5802 H 1 JU4 0.0290
|
| 138 |
+
126 H57 91.6462 213.8308 320.3385 H 1 JU4 0.0267
|
| 139 |
+
127 H58 90.6835 215.2036 320.9829 H 1 JU4 0.0267
|
| 140 |
+
128 H59 89.4439 213.6258 322.4733 H 1 JU4 0.0265
|
| 141 |
+
129 H60 90.3971 212.2562 321.8084 H 1 JU4 0.0265
|
| 142 |
+
130 H61 89.4763 212.7541 319.5321 H 1 JU4 0.0265
|
| 143 |
+
131 H62 88.4776 214.0666 320.2440 H 1 JU4 0.0265
|
| 144 |
+
132 H63 87.7651 212.1446 321.9706 H 1 JU4 0.0265
|
| 145 |
+
133 H64 88.2832 211.0545 320.6401 H 1 JU4 0.0265
|
| 146 |
+
134 H65 86.6989 212.0867 319.1071 H 1 JU4 0.0265
|
| 147 |
+
135 H66 86.2623 213.3268 320.3311 H 1 JU4 0.0265
|
| 148 |
+
136 H67 86.0426 210.5275 321.3343 H 1 JU4 0.0265
|
| 149 |
+
137 H68 84.9399 210.8878 319.9629 H 1 JU4 0.0265
|
| 150 |
+
138 H69 84.1803 212.9550 321.1967 H 1 JU4 0.0265
|
| 151 |
+
139 H70 85.1793 212.4340 322.5957 H 1 JU4 0.0265
|
| 152 |
+
140 H71 83.9003 210.3045 322.7128 H 1 JU4 0.0265
|
| 153 |
+
141 H72 82.8981 210.8319 321.3185 H 1 JU4 0.0265
|
| 154 |
+
142 H73 81.5728 211.4233 323.1769 H 1 JU4 0.0265
|
| 155 |
+
143 H74 82.4138 212.9586 322.7741 H 1 JU4 0.0265
|
| 156 |
+
144 H75 83.0085 212.9885 324.9671 H 1 JU4 0.0265
|
| 157 |
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145 H76 84.2085 211.7334 324.5074 H 1 JU4 0.0265
|
| 158 |
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146 H77 82.3982 209.9934 324.9455 H 1 JU4 0.0265
|
| 159 |
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147 H78 81.4015 211.3156 325.6420 H 1 JU4 0.0265
|
| 160 |
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148 H79 82.9929 211.7400 327.3818 H 1 JU4 0.0265
|
| 161 |
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149 H80 84.2661 210.7763 326.5590 H 1 JU4 0.0265
|
| 162 |
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150 H81 81.8150 209.2076 327.0382 H 1 JU4 0.0265
|
| 163 |
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151 H82 82.5119 209.8609 328.5594 H 1 JU4 0.0265
|
| 164 |
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152 H83 84.7311 208.9326 327.9487 H 1 JU4 0.0265
|
| 165 |
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153 H84 84.0467 208.2928 326.4161 H 1 JU4 0.0265
|
| 166 |
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154 H85 82.6220 206.7475 327.5850 H 1 JU4 0.0265
|
| 167 |
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155 H86 82.9268 207.5492 329.1634 H 1 JU4 0.0265
|
| 168 |
+
156 H87 84.2348 205.5106 329.0888 H 1 JU4 0.0265
|
| 169 |
+
157 H88 85.3584 206.9045 328.9427 H 1 JU4 0.0265
|
| 170 |
+
158 H89 84.3978 205.9333 326.3119 H 1 JU4 0.0265
|
| 171 |
+
159 H90 85.2680 204.6680 327.2439 H 1 JU4 0.0265
|
| 172 |
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160 H91 86.8598 206.8683 327.6872 H 1 JU4 0.0265
|
| 173 |
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161 H92 86.2651 207.1909 326.0232 H 1 JU4 0.0265
|
| 174 |
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162 H93 87.4754 204.5171 326.8378 H 1 JU4 0.0265
|
| 175 |
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163 H94 88.4774 205.8945 326.2674 H 1 JU4 0.0265
|
| 176 |
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164 H95 86.3927 204.2885 324.7396 H 1 JU4 0.0265
|
| 177 |
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165 H96 88.1299 204.5369 324.3558 H 1 JU4 0.0265
|
| 178 |
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166 H97 87.5024 207.0491 324.1159 H 1 JU4 0.0265
|
| 179 |
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167 H98 85.8050 206.4666 324.0383 H 1 JU4 0.0265
|
| 180 |
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168 H99 86.4580 204.9159 322.1782 H 1 JU4 0.0263
|
| 181 |
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169 H100 88.1188 205.5987 322.2246 H 1 JU4 0.0263
|
| 182 |
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170 H101 86.7495 206.6867 320.4572 H 1 JU4 0.0230
|
| 183 |
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171 H102 87.2029 207.8593 321.7402 H 1 JU4 0.0230
|
| 184 |
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172 H103 85.5421 207.1765 321.6937 H 1 JU4 0.0230
|
| 185 |
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@<TRIPOS>BOND
|
| 186 |
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1 2 1 1
|
| 187 |
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2 30 1 1
|
| 188 |
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3 1 32 1
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| 189 |
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4 3 2 1
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@<TRIPOS>SUBSTRUCTURE
|
| 360 |
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1 JU4 1
|
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|
6mjj/6mjj_ligand.sdf
ADDED
|
@@ -0,0 +1,351 @@
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| 1 |
+
6mjj_ligand
|
| 2 |
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-I-interpret-
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| 3 |
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|
| 4 |
+
172173 0 0 0 0 0 0 0 0999 V2000
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90.1690 218.9550 319.6940 C 0 0 0 0 0
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| 31 |
+
95.9190 220.2620 322.5450 C 0 0 0 0 0
|
| 32 |
+
96.9580 220.7700 320.4180 O 0 0 0 0 0
|
| 33 |
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98.7400 218.5730 320.7890 O 0 0 0 0 0
|
| 34 |
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96.4870 218.2630 323.7840 C 0 0 0 0 0
|
| 35 |
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97.0270 216.4200 325.2900 O 0 0 0 0 0
|
| 36 |
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98.8940 218.7840 323.5450 O 0 0 0 0 0
|
| 37 |
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99.7750 218.0300 324.4080 C 0 0 0 0 0
|
| 38 |
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100.5830 217.1350 323.6990 C 0 0 0 0 0
|
| 39 |
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100.2800 215.7710 323.7150 C 0 0 0 0 0
|
| 40 |
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101.0870 214.8750 323.0250 C 0 0 0 0 0
|
| 41 |
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100.7090 213.1820 323.0380 Cl 0 0 0 0 0
|
| 42 |
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102.1990 215.3330 322.3250 C 0 0 0 0 0
|
| 43 |
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103.1810 214.1840 321.4660 Cl 0 0 0 0 0
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| 44 |
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102.5080 216.6920 322.3090 C 0 0 0 0 0
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| 45 |
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| 46 |
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| 47 |
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| 48 |
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| 49 |
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88.9640 213.1000 320.4420 C 0 0 0 0 0
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| 86 |
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| 88 |
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| 89 |
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| 90 |
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86.9552 218.7018 311.6069 H 0 0 0 0 0
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| 91 |
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| 92 |
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| 93 |
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86.6316 219.0263 314.1396 H 0 0 0 0 0
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| 94 |
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| 95 |
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86.4935 216.1880 313.0552 H 0 0 0 0 0
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| 96 |
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| 97 |
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| 98 |
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| 99 |
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| 100 |
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88.4474 215.4976 317.1140 H 0 0 0 0 0
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| 101 |
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87.3773 216.7251 317.8771 H 0 0 0 0 0
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| 102 |
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90.3268 217.2165 317.3413 H 0 0 0 0 0
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| 103 |
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89.7193 216.5003 318.8768 H 0 0 0 0 0
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| 104 |
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88.1706 218.5639 318.9754 H 0 0 0 0 0
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| 105 |
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89.2823 219.2710 317.7507 H 0 0 0 0 0
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| 106 |
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90.1303 218.1942 320.4736 H 0 0 0 0 0
|
| 107 |
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89.8803 219.9328 320.0795 H 0 0 0 0 0
|
| 108 |
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91.9519 218.0196 319.0134 H 0 0 0 0 0
|
| 109 |
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92.5606 219.8233 317.6135 H 0 0 0 0 0
|
| 110 |
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93.5443 219.6880 319.7522 H 0 0 0 0 0
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| 111 |
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92.7111 221.5174 320.9971 H 0 0 0 0 0
|
| 112 |
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91.5542 219.1265 321.9653 H 0 0 0 0 0
|
| 113 |
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93.5719 219.3414 323.4421 H 0 0 0 0 0
|
| 114 |
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93.3443 220.8294 322.5308 H 0 0 0 0 0
|
| 115 |
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95.6604 221.3079 322.7104 H 0 0 0 0 0
|
| 116 |
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97.7609 220.7010 319.8963 H 0 0 0 0 0
|
| 117 |
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98.9757 217.6470 320.6967 H 0 0 0 0 0
|
| 118 |
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95.7366 217.6502 323.2845 H 0 0 0 0 0
|
| 119 |
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97.1166 216.1416 326.2044 H 0 0 0 0 0
|
| 120 |
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99.1580 217.4528 325.0966 H 0 0 0 0 0
|
| 121 |
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100.4267 218.7361 324.9226 H 0 0 0 0 0
|
| 122 |
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99.4123 215.4107 324.2677 H 0 0 0 0 0
|
| 123 |
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103.3792 217.0473 321.7587 H 0 0 0 0 0
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| 124 |
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101.9411 218.6592 322.9901 H 0 0 0 0 0
|
| 125 |
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93.5028 217.3435 320.6343 H 0 0 0 0 0
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| 126 |
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93.9324 215.1713 322.8905 H 0 0 0 0 0
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| 127 |
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93.4829 215.2516 321.1523 H 0 0 0 0 0
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| 128 |
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91.4495 214.5961 323.2868 H 0 0 0 0 0
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| 129 |
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92.5005 213.3302 322.5656 H 0 0 0 0 0
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| 130 |
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91.6368 213.8508 320.3366 H 0 0 0 0 0
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| 131 |
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| 132 |
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89.4445 213.6363 322.4566 H 0 0 0 0 0
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| 133 |
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90.3994 212.2644 321.7906 H 0 0 0 0 0
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| 134 |
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| 135 |
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88.4895 214.0571 320.2255 H 0 0 0 0 0
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| 136 |
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87.7611 212.1607 321.9586 H 0 0 0 0 0
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| 137 |
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88.2803 211.0682 320.6252 H 0 0 0 0 0
|
| 138 |
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86.6970 212.0917 319.1162 H 0 0 0 0 0
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| 139 |
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86.2653 213.3178 320.3265 H 0 0 0 0 0
|
| 140 |
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86.0406 210.5390 321.3330 H 0 0 0 0 0
|
| 141 |
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84.9435 210.8975 319.9685 H 0 0 0 0 0
|
| 142 |
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84.1822 212.9442 321.1982 H 0 0 0 0 0
|
| 143 |
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85.1752 212.4264 322.5888 H 0 0 0 0 0
|
| 144 |
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83.8989 210.3159 322.7118 H 0 0 0 0 0
|
| 145 |
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82.9021 210.8405 321.3251 H 0 0 0 0 0
|
| 146 |
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81.5876 211.4170 323.1811 H 0 0 0 0 0
|
| 147 |
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82.4280 212.9512 322.7786 H 0 0 0 0 0
|
| 148 |
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83.0049 212.9789 324.9629 H 0 0 0 0 0
|
| 149 |
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84.1977 211.7313 324.5059 H 0 0 0 0 0
|
| 150 |
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82.3954 210.0024 324.9500 H 0 0 0 0 0
|
| 151 |
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81.4097 211.3099 325.6389 H 0 0 0 0 0
|
| 152 |
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82.9922 211.7314 327.3761 H 0 0 0 0 0
|
| 153 |
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84.2559 210.7749 326.5595 H 0 0 0 0 0
|
| 154 |
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81.8240 209.2111 327.0412 H 0 0 0 0 0
|
| 155 |
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82.5152 209.8590 328.5501 H 0 0 0 0 0
|
| 156 |
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84.7185 208.9300 327.9517 H 0 0 0 0 0
|
| 157 |
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84.0366 208.2926 326.4245 H 0 0 0 0 0
|
| 158 |
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82.6357 206.7513 327.5831 H 0 0 0 0 0
|
| 159 |
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82.9397 207.5509 329.1574 H 0 0 0 0 0
|
| 160 |
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84.2215 205.5115 329.0658 H 0 0 0 0 0
|
| 161 |
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85.3523 206.9143 328.9188 H 0 0 0 0 0
|
| 162 |
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84.4049 205.9382 326.3203 H 0 0 0 0 0
|
| 163 |
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85.2708 204.6790 327.2477 H 0 0 0 0 0
|
| 164 |
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86.8574 206.8318 327.6939 H 0 0 0 0 0
|
| 165 |
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86.2547 207.1586 326.0077 H 0 0 0 0 0
|
| 166 |
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87.4365 204.5193 326.8214 H 0 0 0 0 0
|
| 167 |
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88.4550 205.9195 326.2417 H 0 0 0 0 0
|
| 168 |
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86.3821 204.3162 324.7517 H 0 0 0 0 0
|
| 169 |
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88.1367 204.5671 324.3640 H 0 0 0 0 0
|
| 170 |
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87.4966 207.0413 324.1138 H 0 0 0 0 0
|
| 171 |
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85.8145 206.4641 324.0368 H 0 0 0 0 0
|
| 172 |
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86.4627 204.9245 322.1805 H 0 0 0 0 0
|
| 173 |
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88.1094 205.6015 322.2266 H 0 0 0 0 0
|
| 174 |
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85.5518 207.1735 321.6931 H 0 0 0 0 0
|
| 175 |
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87.1982 207.8505 321.7391 H 0 0 0 0 0
|
| 176 |
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86.7487 206.6881 320.4672 H 0 0 0 0 0
|
| 177 |
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2 1 1 0 0 0
|
| 178 |
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30 1 1 0 0 0
|
| 179 |
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1 32 1 0 0 0
|
| 180 |
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3 2 1 0 0 0
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| 181 |
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| 182 |
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27 3 1 0 0 0
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| 183 |
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3 28 1 0 0 0
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| 184 |
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| 185 |
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| 186 |
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|
| 187 |
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| 188 |
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| 189 |
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| 190 |
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| 191 |
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| 192 |
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| 193 |
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| 194 |
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| 195 |
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14 13 1 0 0 0
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| 196 |
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15 14 1 0 0 0
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| 197 |
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16 15 1 0 0 0
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| 198 |
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17 16 1 0 0 0
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| 199 |
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18 17 1 0 0 0
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| 200 |
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19 18 1 0 0 0
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| 201 |
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20 19 1 0 0 0
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| 202 |
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20 21 1 0 0 0
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| 203 |
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22 20 1 0 0 0
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| 204 |
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22 23 1 0 0 0
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| 205 |
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| 206 |
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25 24 1 0 0 0
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| 207 |
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24 42 1 0 0 0
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| 208 |
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26 25 1 0 0 0
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| 209 |
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26 27 1 0 0 0
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| 210 |
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32 33 1 0 0 0
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| 211 |
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33 34 1 0 0 0
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| 212 |
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| 213 |
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34 41 4 0 0 0
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| 214 |
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35 36 4 0 0 0
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| 215 |
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36 37 1 0 0 0
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| 216 |
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36 38 4 0 0 0
|
| 217 |
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38 39 1 0 0 0
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| 218 |
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38 40 4 0 0 0
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| 219 |
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40 41 4 0 0 0
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| 220 |
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42 43 1 0 0 0
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| 221 |
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43 44 2 0 0 0
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| 222 |
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43 45 1 0 0 0
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| 223 |
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45 46 1 0 0 0
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| 224 |
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46 47 1 0 0 0
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| 225 |
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47 48 1 0 0 0
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| 226 |
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48 49 1 0 0 0
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| 227 |
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49 50 1 0 0 0
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| 228 |
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50 51 1 0 0 0
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| 229 |
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51 52 1 0 0 0
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| 230 |
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52 53 1 0 0 0
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| 231 |
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53 54 1 0 0 0
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| 232 |
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54 55 1 0 0 0
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| 233 |
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55 56 1 0 0 0
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| 234 |
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56 57 1 0 0 0
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| 235 |
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57 58 1 0 0 0
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| 236 |
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58 59 1 0 0 0
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| 237 |
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59 60 1 0 0 0
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| 238 |
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60 61 1 0 0 0
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| 239 |
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61 62 1 0 0 0
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| 240 |
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62 63 1 0 0 0
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| 241 |
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63 64 1 0 0 0
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| 242 |
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64 65 1 0 0 0
|
| 243 |
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65 66 1 0 0 0
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| 244 |
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66 67 1 0 0 0
|
| 245 |
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67 68 1 0 0 0
|
| 246 |
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68 69 1 0 0 0
|
| 247 |
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1 70 1 0 0 0
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| 248 |
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2 71 1 0 0 0
|
| 249 |
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3 72 1 0 0 0
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| 250 |
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5 73 1 0 0 0
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| 251 |
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5 74 1 0 0 0
|
| 252 |
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6 75 1 0 0 0
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| 253 |
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6 76 1 0 0 0
|
| 254 |
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6 77 1 0 0 0
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| 255 |
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7 78 1 0 0 0
|
| 256 |
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7 79 1 0 0 0
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| 257 |
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8 80 1 0 0 0
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| 258 |
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8 81 1 0 0 0
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| 259 |
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9 82 1 0 0 0
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| 260 |
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9 83 1 0 0 0
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| 261 |
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10 84 1 0 0 0
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| 262 |
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10 85 1 0 0 0
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| 263 |
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11 86 1 0 0 0
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| 264 |
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11 87 1 0 0 0
|
| 265 |
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12 88 1 0 0 0
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| 266 |
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12 89 1 0 0 0
|
| 267 |
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13 90 1 0 0 0
|
| 268 |
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13 91 1 0 0 0
|
| 269 |
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14 92 1 0 0 0
|
| 270 |
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14 93 1 0 0 0
|
| 271 |
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15 94 1 0 0 0
|
| 272 |
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15 95 1 0 0 0
|
| 273 |
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16 96 1 0 0 0
|
| 274 |
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16 97 1 0 0 0
|
| 275 |
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17 98 1 0 0 0
|
| 276 |
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17 99 1 0 0 0
|
| 277 |
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18100 1 0 0 0
|
| 278 |
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18101 1 0 0 0
|
| 279 |
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19102 1 0 0 0
|
| 280 |
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19103 1 0 0 0
|
| 281 |
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20104 1 0 0 0
|
| 282 |
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21105 1 0 0 0
|
| 283 |
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22106 1 0 0 0
|
| 284 |
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23107 1 0 0 0
|
| 285 |
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24108 1 0 0 0
|
| 286 |
+
25109 1 0 0 0
|
| 287 |
+
25110 1 0 0 0
|
| 288 |
+
27111 1 0 0 0
|
| 289 |
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28112 1 0 0 0
|
| 290 |
+
29113 1 0 0 0
|
| 291 |
+
30114 1 0 0 0
|
| 292 |
+
31115 1 0 0 0
|
| 293 |
+
33116 1 0 0 0
|
| 294 |
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33117 1 0 0 0
|
| 295 |
+
35118 1 0 0 0
|
| 296 |
+
40119 1 0 0 0
|
| 297 |
+
41120 1 0 0 0
|
| 298 |
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42121 1 0 0 0
|
| 299 |
+
45122 1 0 0 0
|
| 300 |
+
45123 1 0 0 0
|
| 301 |
+
46124 1 0 0 0
|
| 302 |
+
46125 1 0 0 0
|
| 303 |
+
47126 1 0 0 0
|
| 304 |
+
47127 1 0 0 0
|
| 305 |
+
48128 1 0 0 0
|
| 306 |
+
48129 1 0 0 0
|
| 307 |
+
49130 1 0 0 0
|
| 308 |
+
49131 1 0 0 0
|
| 309 |
+
50132 1 0 0 0
|
| 310 |
+
50133 1 0 0 0
|
| 311 |
+
51134 1 0 0 0
|
| 312 |
+
51135 1 0 0 0
|
| 313 |
+
52136 1 0 0 0
|
| 314 |
+
52137 1 0 0 0
|
| 315 |
+
53138 1 0 0 0
|
| 316 |
+
53139 1 0 0 0
|
| 317 |
+
54140 1 0 0 0
|
| 318 |
+
54141 1 0 0 0
|
| 319 |
+
55142 1 0 0 0
|
| 320 |
+
55143 1 0 0 0
|
| 321 |
+
56144 1 0 0 0
|
| 322 |
+
56145 1 0 0 0
|
| 323 |
+
57146 1 0 0 0
|
| 324 |
+
57147 1 0 0 0
|
| 325 |
+
58148 1 0 0 0
|
| 326 |
+
58149 1 0 0 0
|
| 327 |
+
59150 1 0 0 0
|
| 328 |
+
59151 1 0 0 0
|
| 329 |
+
60152 1 0 0 0
|
| 330 |
+
60153 1 0 0 0
|
| 331 |
+
61154 1 0 0 0
|
| 332 |
+
61155 1 0 0 0
|
| 333 |
+
62156 1 0 0 0
|
| 334 |
+
62157 1 0 0 0
|
| 335 |
+
63158 1 0 0 0
|
| 336 |
+
63159 1 0 0 0
|
| 337 |
+
64160 1 0 0 0
|
| 338 |
+
64161 1 0 0 0
|
| 339 |
+
65162 1 0 0 0
|
| 340 |
+
65163 1 0 0 0
|
| 341 |
+
66164 1 0 0 0
|
| 342 |
+
66165 1 0 0 0
|
| 343 |
+
67166 1 0 0 0
|
| 344 |
+
67167 1 0 0 0
|
| 345 |
+
68168 1 0 0 0
|
| 346 |
+
68169 1 0 0 0
|
| 347 |
+
69170 1 0 0 0
|
| 348 |
+
69171 1 0 0 0
|
| 349 |
+
69172 1 0 0 0
|
| 350 |
+
M END
|
| 351 |
+
$$$$
|
6mjj/6mjj_protein_alphafold_aligned_tr_fix.pdb
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6mjj/6mjj_protein_esmfold_aligned_tr_fix.pdb
ADDED
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See raw diff
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6mjj/6mjj_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
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|
6mjj/6mjj_rdkit_ligand.pdb
ADDED
|
@@ -0,0 +1,240 @@
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|
| 1 |
+
COMPND 6mjj_ligand
|
| 2 |
+
HETATM 1 C1 UNL 1 4.727 6.020 -2.914 1.00 0.00 C
|
| 3 |
+
HETATM 2 C2 UNL 1 4.219 7.462 -2.748 1.00 0.00 C
|
| 4 |
+
HETATM 3 C3 UNL 1 3.316 7.555 -1.516 1.00 0.00 C
|
| 5 |
+
HETATM 4 O1 UNL 1 5.262 6.381 -0.502 1.00 0.00 O
|
| 6 |
+
HETATM 5 C4 UNL 1 6.966 5.336 -1.822 1.00 0.00 C
|
| 7 |
+
HETATM 6 C5 UNL 1 -6.504 -1.680 -8.357 1.00 0.00 C
|
| 8 |
+
HETATM 7 C6 UNL 1 -5.787 -2.412 -7.234 1.00 0.00 C
|
| 9 |
+
HETATM 8 C7 UNL 1 -5.115 -1.479 -6.224 1.00 0.00 C
|
| 10 |
+
HETATM 9 C8 UNL 1 -6.038 -0.475 -5.525 1.00 0.00 C
|
| 11 |
+
HETATM 10 C9 UNL 1 -7.129 -1.138 -4.682 1.00 0.00 C
|
| 12 |
+
HETATM 11 C10 UNL 1 -8.068 -0.137 -4.001 1.00 0.00 C
|
| 13 |
+
HETATM 12 C11 UNL 1 -7.407 0.874 -3.058 1.00 0.00 C
|
| 14 |
+
HETATM 13 C12 UNL 1 -6.620 0.219 -1.923 1.00 0.00 C
|
| 15 |
+
HETATM 14 C13 UNL 1 -6.061 1.262 -0.951 1.00 0.00 C
|
| 16 |
+
HETATM 15 C14 UNL 1 -5.264 0.588 0.167 1.00 0.00 C
|
| 17 |
+
HETATM 16 C15 UNL 1 -4.718 1.563 1.212 1.00 0.00 C
|
| 18 |
+
HETATM 17 C16 UNL 1 -3.700 2.552 0.639 1.00 0.00 C
|
| 19 |
+
HETATM 18 C17 UNL 1 -2.987 3.322 1.751 1.00 0.00 C
|
| 20 |
+
HETATM 19 C18 UNL 1 -2.049 4.436 1.261 1.00 0.00 C
|
| 21 |
+
HETATM 20 C19 UNL 1 -0.949 3.946 0.304 1.00 0.00 C
|
| 22 |
+
HETATM 21 O2 UNL 1 -1.528 3.813 -1.010 1.00 0.00 O
|
| 23 |
+
HETATM 22 C20 UNL 1 0.245 4.915 0.147 1.00 0.00 C
|
| 24 |
+
HETATM 23 O3 UNL 1 -0.283 6.191 -0.266 1.00 0.00 O
|
| 25 |
+
HETATM 24 C21 UNL 1 1.142 5.055 1.405 1.00 0.00 C
|
| 26 |
+
HETATM 25 C22 UNL 1 2.232 6.125 1.199 1.00 0.00 C
|
| 27 |
+
HETATM 26 O4 UNL 1 3.098 5.745 0.113 1.00 0.00 O
|
| 28 |
+
HETATM 27 C23 UNL 1 3.937 6.843 -0.284 1.00 0.00 C
|
| 29 |
+
HETATM 28 O5 UNL 1 2.023 6.985 -1.830 1.00 0.00 O
|
| 30 |
+
HETATM 29 O6 UNL 1 5.311 8.379 -2.652 1.00 0.00 O
|
| 31 |
+
HETATM 30 C24 UNL 1 5.449 5.523 -1.634 1.00 0.00 C
|
| 32 |
+
HETATM 31 O7 UNL 1 7.593 4.805 -0.651 1.00 0.00 O
|
| 33 |
+
HETATM 32 O8 UNL 1 5.584 5.930 -4.065 1.00 0.00 O
|
| 34 |
+
HETATM 33 C25 UNL 1 4.894 5.718 -5.300 1.00 0.00 C
|
| 35 |
+
HETATM 34 C26 UNL 1 4.434 4.285 -5.430 1.00 0.00 C
|
| 36 |
+
HETATM 35 C27 UNL 1 3.108 3.993 -5.781 1.00 0.00 C
|
| 37 |
+
HETATM 36 C28 UNL 1 2.676 2.666 -5.897 1.00 0.00 C
|
| 38 |
+
HETATM 37 CL1 UNL 1 1.024 2.397 -6.325 1.00 0.00 CL
|
| 39 |
+
HETATM 38 C29 UNL 1 3.573 1.618 -5.667 1.00 0.00 C
|
| 40 |
+
HETATM 39 CL2 UNL 1 3.110 -0.042 -5.783 1.00 0.00 CL
|
| 41 |
+
HETATM 40 C30 UNL 1 4.898 1.902 -5.328 1.00 0.00 C
|
| 42 |
+
HETATM 41 C31 UNL 1 5.327 3.227 -5.214 1.00 0.00 C
|
| 43 |
+
HETATM 42 N1 UNL 1 1.797 3.791 1.757 1.00 0.00 N
|
| 44 |
+
HETATM 43 C32 UNL 1 1.308 2.939 2.721 1.00 0.00 C
|
| 45 |
+
HETATM 44 O9 UNL 1 0.264 3.147 3.325 1.00 0.00 O
|
| 46 |
+
HETATM 45 C33 UNL 1 2.197 1.731 2.949 1.00 0.00 C
|
| 47 |
+
HETATM 46 C34 UNL 1 1.685 0.849 4.087 1.00 0.00 C
|
| 48 |
+
HETATM 47 C35 UNL 1 2.573 -0.367 4.375 1.00 0.00 C
|
| 49 |
+
HETATM 48 C36 UNL 1 3.960 0.018 4.898 1.00 0.00 C
|
| 50 |
+
HETATM 49 C37 UNL 1 4.825 -1.183 5.293 1.00 0.00 C
|
| 51 |
+
HETATM 50 C38 UNL 1 4.292 -1.942 6.511 1.00 0.00 C
|
| 52 |
+
HETATM 51 C39 UNL 1 5.326 -2.890 7.130 1.00 0.00 C
|
| 53 |
+
HETATM 52 C40 UNL 1 5.888 -3.960 6.191 1.00 0.00 C
|
| 54 |
+
HETATM 53 C41 UNL 1 4.833 -4.964 5.719 1.00 0.00 C
|
| 55 |
+
HETATM 54 C42 UNL 1 5.431 -6.111 4.899 1.00 0.00 C
|
| 56 |
+
HETATM 55 C43 UNL 1 6.063 -5.701 3.564 1.00 0.00 C
|
| 57 |
+
HETATM 56 C44 UNL 1 5.124 -5.007 2.572 1.00 0.00 C
|
| 58 |
+
HETATM 57 C45 UNL 1 3.939 -5.881 2.156 1.00 0.00 C
|
| 59 |
+
HETATM 58 C46 UNL 1 3.105 -5.214 1.059 1.00 0.00 C
|
| 60 |
+
HETATM 59 C47 UNL 1 2.031 -6.138 0.476 1.00 0.00 C
|
| 61 |
+
HETATM 60 C48 UNL 1 0.966 -6.633 1.460 1.00 0.00 C
|
| 62 |
+
HETATM 61 C49 UNL 1 0.066 -5.512 1.988 1.00 0.00 C
|
| 63 |
+
HETATM 62 C50 UNL 1 -0.983 -5.993 2.997 1.00 0.00 C
|
| 64 |
+
HETATM 63 C51 UNL 1 -1.950 -7.070 2.500 1.00 0.00 C
|
| 65 |
+
HETATM 64 C52 UNL 1 -2.759 -6.744 1.241 1.00 0.00 C
|
| 66 |
+
HETATM 65 C53 UNL 1 -3.847 -5.678 1.424 1.00 0.00 C
|
| 67 |
+
HETATM 66 C54 UNL 1 -3.381 -4.261 1.083 1.00 0.00 C
|
| 68 |
+
HETATM 67 C55 UNL 1 -4.492 -3.211 1.205 1.00 0.00 C
|
| 69 |
+
HETATM 68 C56 UNL 1 -5.690 -3.396 0.269 1.00 0.00 C
|
| 70 |
+
HETATM 69 C57 UNL 1 -5.317 -3.403 -1.205 1.00 0.00 C
|
| 71 |
+
HETATM 70 H1 UNL 1 3.862 5.360 -3.058 1.00 0.00 H
|
| 72 |
+
HETATM 71 H2 UNL 1 3.652 7.755 -3.638 1.00 0.00 H
|
| 73 |
+
HETATM 72 H3 UNL 1 3.147 8.609 -1.267 1.00 0.00 H
|
| 74 |
+
HETATM 73 H4 UNL 1 7.182 4.642 -2.641 1.00 0.00 H
|
| 75 |
+
HETATM 74 H5 UNL 1 7.452 6.294 -2.032 1.00 0.00 H
|
| 76 |
+
HETATM 75 H6 UNL 1 -5.836 -0.968 -8.854 1.00 0.00 H
|
| 77 |
+
HETATM 76 H7 UNL 1 -6.856 -2.395 -9.108 1.00 0.00 H
|
| 78 |
+
HETATM 77 H8 UNL 1 -7.377 -1.135 -7.985 1.00 0.00 H
|
| 79 |
+
HETATM 78 H9 UNL 1 -6.489 -3.082 -6.726 1.00 0.00 H
|
| 80 |
+
HETATM 79 H10 UNL 1 -5.014 -3.054 -7.674 1.00 0.00 H
|
| 81 |
+
HETATM 80 H11 UNL 1 -4.324 -0.917 -6.738 1.00 0.00 H
|
| 82 |
+
HETATM 81 H12 UNL 1 -4.612 -2.091 -5.465 1.00 0.00 H
|
| 83 |
+
HETATM 82 H13 UNL 1 -6.492 0.197 -6.261 1.00 0.00 H
|
| 84 |
+
HETATM 83 H14 UNL 1 -5.410 0.152 -4.882 1.00 0.00 H
|
| 85 |
+
HETATM 84 H15 UNL 1 -6.671 -1.794 -3.932 1.00 0.00 H
|
| 86 |
+
HETATM 85 H16 UNL 1 -7.746 -1.784 -5.318 1.00 0.00 H
|
| 87 |
+
HETATM 86 H17 UNL 1 -8.614 0.418 -4.774 1.00 0.00 H
|
| 88 |
+
HETATM 87 H18 UNL 1 -8.823 -0.702 -3.438 1.00 0.00 H
|
| 89 |
+
HETATM 88 H19 UNL 1 -6.753 1.544 -3.627 1.00 0.00 H
|
| 90 |
+
HETATM 89 H20 UNL 1 -8.196 1.506 -2.630 1.00 0.00 H
|
| 91 |
+
HETATM 90 H21 UNL 1 -5.787 -0.361 -2.335 1.00 0.00 H
|
| 92 |
+
HETATM 91 H22 UNL 1 -7.268 -0.480 -1.381 1.00 0.00 H
|
| 93 |
+
HETATM 92 H23 UNL 1 -6.883 1.845 -0.520 1.00 0.00 H
|
| 94 |
+
HETATM 93 H24 UNL 1 -5.422 1.958 -1.505 1.00 0.00 H
|
| 95 |
+
HETATM 94 H25 UNL 1 -4.433 0.019 -0.267 1.00 0.00 H
|
| 96 |
+
HETATM 95 H26 UNL 1 -5.909 -0.135 0.680 1.00 0.00 H
|
| 97 |
+
HETATM 96 H27 UNL 1 -4.242 0.973 2.006 1.00 0.00 H
|
| 98 |
+
HETATM 97 H28 UNL 1 -5.545 2.111 1.679 1.00 0.00 H
|
| 99 |
+
HETATM 98 H29 UNL 1 -4.204 3.260 -0.029 1.00 0.00 H
|
| 100 |
+
HETATM 99 H30 UNL 1 -2.966 1.996 0.046 1.00 0.00 H
|
| 101 |
+
HETATM 100 H31 UNL 1 -3.735 3.776 2.414 1.00 0.00 H
|
| 102 |
+
HETATM 101 H32 UNL 1 -2.413 2.617 2.366 1.00 0.00 H
|
| 103 |
+
HETATM 102 H33 UNL 1 -2.656 5.208 0.773 1.00 0.00 H
|
| 104 |
+
HETATM 103 H34 UNL 1 -1.605 4.892 2.151 1.00 0.00 H
|
| 105 |
+
HETATM 104 H35 UNL 1 -0.594 2.953 0.594 1.00 0.00 H
|
| 106 |
+
HETATM 105 H36 UNL 1 -1.770 4.722 -1.275 1.00 0.00 H
|
| 107 |
+
HETATM 106 H37 UNL 1 0.849 4.544 -0.691 1.00 0.00 H
|
| 108 |
+
HETATM 107 H38 UNL 1 0.387 6.641 -0.821 1.00 0.00 H
|
| 109 |
+
HETATM 108 H39 UNL 1 0.534 5.387 2.253 1.00 0.00 H
|
| 110 |
+
HETATM 109 H40 UNL 1 2.843 6.213 2.105 1.00 0.00 H
|
| 111 |
+
HETATM 110 H41 UNL 1 1.773 7.100 0.998 1.00 0.00 H
|
| 112 |
+
HETATM 111 H42 UNL 1 4.020 7.567 0.536 1.00 0.00 H
|
| 113 |
+
HETATM 112 H43 UNL 1 2.140 6.017 -1.738 1.00 0.00 H
|
| 114 |
+
HETATM 113 H44 UNL 1 5.964 8.113 -3.328 1.00 0.00 H
|
| 115 |
+
HETATM 114 H45 UNL 1 5.029 4.547 -1.357 1.00 0.00 H
|
| 116 |
+
HETATM 115 H46 UNL 1 6.982 4.170 -0.242 1.00 0.00 H
|
| 117 |
+
HETATM 116 H47 UNL 1 5.598 5.930 -6.113 1.00 0.00 H
|
| 118 |
+
HETATM 117 H48 UNL 1 4.063 6.425 -5.401 1.00 0.00 H
|
| 119 |
+
HETATM 118 H49 UNL 1 2.401 4.801 -5.965 1.00 0.00 H
|
| 120 |
+
HETATM 119 H50 UNL 1 5.606 1.094 -5.153 1.00 0.00 H
|
| 121 |
+
HETATM 120 H51 UNL 1 6.365 3.431 -4.953 1.00 0.00 H
|
| 122 |
+
HETATM 121 H52 UNL 1 2.646 3.549 1.257 1.00 0.00 H
|
| 123 |
+
HETATM 122 H53 UNL 1 3.202 2.103 3.174 1.00 0.00 H
|
| 124 |
+
HETATM 123 H54 UNL 1 2.242 1.153 2.018 1.00 0.00 H
|
| 125 |
+
HETATM 124 H55 UNL 1 0.678 0.492 3.836 1.00 0.00 H
|
| 126 |
+
HETATM 125 H56 UNL 1 1.579 1.446 5.002 1.00 0.00 H
|
| 127 |
+
HETATM 126 H57 UNL 1 2.057 -0.986 5.117 1.00 0.00 H
|
| 128 |
+
HETATM 127 H58 UNL 1 2.674 -0.976 3.467 1.00 0.00 H
|
| 129 |
+
HETATM 128 H59 UNL 1 4.501 0.569 4.120 1.00 0.00 H
|
| 130 |
+
HETATM 129 H60 UNL 1 3.861 0.695 5.755 1.00 0.00 H
|
| 131 |
+
HETATM 130 H61 UNL 1 5.833 -0.812 5.514 1.00 0.00 H
|
| 132 |
+
HETATM 131 H62 UNL 1 4.916 -1.862 4.437 1.00 0.00 H
|
| 133 |
+
HETATM 132 H63 UNL 1 3.990 -1.224 7.284 1.00 0.00 H
|
| 134 |
+
HETATM 133 H64 UNL 1 3.392 -2.504 6.241 1.00 0.00 H
|
| 135 |
+
HETATM 134 H65 UNL 1 6.164 -2.292 7.512 1.00 0.00 H
|
| 136 |
+
HETATM 135 H66 UNL 1 4.875 -3.378 8.004 1.00 0.00 H
|
| 137 |
+
HETATM 136 H67 UNL 1 6.374 -3.481 5.334 1.00 0.00 H
|
| 138 |
+
HETATM 137 H68 UNL 1 6.676 -4.502 6.729 1.00 0.00 H
|
| 139 |
+
HETATM 138 H69 UNL 1 4.339 -5.396 6.598 1.00 0.00 H
|
| 140 |
+
HETATM 139 H70 UNL 1 4.052 -4.460 5.142 1.00 0.00 H
|
| 141 |
+
HETATM 140 H71 UNL 1 4.651 -6.859 4.720 1.00 0.00 H
|
| 142 |
+
HETATM 141 H72 UNL 1 6.197 -6.618 5.502 1.00 0.00 H
|
| 143 |
+
HETATM 142 H73 UNL 1 6.471 -6.603 3.088 1.00 0.00 H
|
| 144 |
+
HETATM 143 H74 UNL 1 6.923 -5.047 3.749 1.00 0.00 H
|
| 145 |
+
HETATM 144 H75 UNL 1 4.763 -4.059 2.988 1.00 0.00 H
|
| 146 |
+
HETATM 145 H76 UNL 1 5.709 -4.748 1.680 1.00 0.00 H
|
| 147 |
+
HETATM 146 H77 UNL 1 4.309 -6.849 1.797 1.00 0.00 H
|
| 148 |
+
HETATM 147 H78 UNL 1 3.303 -6.074 3.027 1.00 0.00 H
|
| 149 |
+
HETATM 148 H79 UNL 1 3.768 -4.912 0.239 1.00 0.00 H
|
| 150 |
+
HETATM 149 H80 UNL 1 2.652 -4.293 1.443 1.00 0.00 H
|
| 151 |
+
HETATM 150 H81 UNL 1 1.536 -5.617 -0.354 1.00 0.00 H
|
| 152 |
+
HETATM 151 H82 UNL 1 2.526 -7.013 0.036 1.00 0.00 H
|
| 153 |
+
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END
|
6mjq/6mjq_ligand.mol2
ADDED
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@@ -0,0 +1,367 @@
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| 1 |
+
###
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| 2 |
+
### Created by X-TOOL on Mon Aug 2 16:14:54 2021
|
| 3 |
+
###
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| 4 |
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| 5 |
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@<TRIPOS>MOLECULE
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6mjq_ligand
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175 176 1 0 0
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SMALL
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| 183 |
+
2 3 1 0 0 0
|
| 184 |
+
6 2 1 0 0 0
|
| 185 |
+
2 9 1 0 0 0
|
| 186 |
+
4 3 1 0 0 0
|
| 187 |
+
3 7 1 0 0 0
|
| 188 |
+
4 5 1 0 0 0
|
| 189 |
+
31 4 1 0 0 0
|
| 190 |
+
5 32 1 0 0 0
|
| 191 |
+
6 30 1 0 0 0
|
| 192 |
+
7 33 1 0 0 0
|
| 193 |
+
29 8 1 0 0 0
|
| 194 |
+
11 10 1 0 0 0
|
| 195 |
+
12 11 1 0 0 0
|
| 196 |
+
13 12 1 0 0 0
|
| 197 |
+
14 13 1 0 0 0
|
| 198 |
+
15 14 1 0 0 0
|
| 199 |
+
16 15 1 0 0 0
|
| 200 |
+
17 16 1 0 0 0
|
| 201 |
+
18 17 1 0 0 0
|
| 202 |
+
19 18 1 0 0 0
|
| 203 |
+
20 19 1 0 0 0
|
| 204 |
+
21 20 1 0 0 0
|
| 205 |
+
22 21 1 0 0 0
|
| 206 |
+
23 22 1 0 0 0
|
| 207 |
+
24 23 1 0 0 0
|
| 208 |
+
24 25 1 0 0 0
|
| 209 |
+
26 24 1 0 0 0
|
| 210 |
+
26 27 1 0 0 0
|
| 211 |
+
28 26 1 0 0 0
|
| 212 |
+
28 29 1 0 0 0
|
| 213 |
+
28 44 1 0 0 0
|
| 214 |
+
33 34 1 0 0 0
|
| 215 |
+
34 35 4 0 0 0
|
| 216 |
+
34 43 4 0 0 0
|
| 217 |
+
35 36 4 0 0 0
|
| 218 |
+
36 37 4 0 0 0
|
| 219 |
+
37 38 1 0 0 0
|
| 220 |
+
37 42 4 0 0 0
|
| 221 |
+
38 39 1 0 0 0
|
| 222 |
+
38 40 1 0 0 0
|
| 223 |
+
38 41 1 0 0 0
|
| 224 |
+
42 43 4 0 0 0
|
| 225 |
+
44 45 1 0 0 0
|
| 226 |
+
45 46 2 0 0 0
|
| 227 |
+
45 47 1 0 0 0
|
| 228 |
+
47 48 1 0 0 0
|
| 229 |
+
48 49 1 0 0 0
|
| 230 |
+
49 50 1 0 0 0
|
| 231 |
+
50 51 1 0 0 0
|
| 232 |
+
51 52 1 0 0 0
|
| 233 |
+
52 53 1 0 0 0
|
| 234 |
+
53 54 1 0 0 0
|
| 235 |
+
54 55 1 0 0 0
|
| 236 |
+
55 56 1 0 0 0
|
| 237 |
+
56 57 1 0 0 0
|
| 238 |
+
57 58 1 0 0 0
|
| 239 |
+
58 59 1 0 0 0
|
| 240 |
+
59 60 1 0 0 0
|
| 241 |
+
60 61 1 0 0 0
|
| 242 |
+
61 62 1 0 0 0
|
| 243 |
+
62 63 1 0 0 0
|
| 244 |
+
63 64 1 0 0 0
|
| 245 |
+
64 65 1 0 0 0
|
| 246 |
+
65 66 1 0 0 0
|
| 247 |
+
66 67 1 0 0 0
|
| 248 |
+
67 68 1 0 0 0
|
| 249 |
+
68 69 1 0 0 0
|
| 250 |
+
69 70 1 0 0 0
|
| 251 |
+
70 71 1 0 0 0
|
| 252 |
+
1 72 1 0 0 0
|
| 253 |
+
2 73 1 0 0 0
|
| 254 |
+
3 74 1 0 0 0
|
| 255 |
+
4 75 1 0 0 0
|
| 256 |
+
5 76 1 0 0 0
|
| 257 |
+
5 77 1 0 0 0
|
| 258 |
+
6 78 1 0 0 0
|
| 259 |
+
9 79 1 0 0 0
|
| 260 |
+
10 80 1 0 0 0
|
| 261 |
+
10 81 1 0 0 0
|
| 262 |
+
10 82 1 0 0 0
|
| 263 |
+
11 83 1 0 0 0
|
| 264 |
+
11 84 1 0 0 0
|
| 265 |
+
12 85 1 0 0 0
|
| 266 |
+
12 86 1 0 0 0
|
| 267 |
+
13 87 1 0 0 0
|
| 268 |
+
13 88 1 0 0 0
|
| 269 |
+
14 89 1 0 0 0
|
| 270 |
+
14 90 1 0 0 0
|
| 271 |
+
15 91 1 0 0 0
|
| 272 |
+
15 92 1 0 0 0
|
| 273 |
+
16 93 1 0 0 0
|
| 274 |
+
16 94 1 0 0 0
|
| 275 |
+
17 95 1 0 0 0
|
| 276 |
+
17 96 1 0 0 0
|
| 277 |
+
18 97 1 0 0 0
|
| 278 |
+
18 98 1 0 0 0
|
| 279 |
+
19 99 1 0 0 0
|
| 280 |
+
19100 1 0 0 0
|
| 281 |
+
20101 1 0 0 0
|
| 282 |
+
20102 1 0 0 0
|
| 283 |
+
21103 1 0 0 0
|
| 284 |
+
21104 1 0 0 0
|
| 285 |
+
22105 1 0 0 0
|
| 286 |
+
22106 1 0 0 0
|
| 287 |
+
23107 1 0 0 0
|
| 288 |
+
23108 1 0 0 0
|
| 289 |
+
24109 1 0 0 0
|
| 290 |
+
25110 1 0 0 0
|
| 291 |
+
26111 1 0 0 0
|
| 292 |
+
27112 1 0 0 0
|
| 293 |
+
28113 1 0 0 0
|
| 294 |
+
29114 1 0 0 0
|
| 295 |
+
29115 1 0 0 0
|
| 296 |
+
30116 1 0 0 0
|
| 297 |
+
32117 1 0 0 0
|
| 298 |
+
33118 1 0 0 0
|
| 299 |
+
33119 1 0 0 0
|
| 300 |
+
35120 1 0 0 0
|
| 301 |
+
36121 1 0 0 0
|
| 302 |
+
42122 1 0 0 0
|
| 303 |
+
43123 1 0 0 0
|
| 304 |
+
44124 1 0 0 0
|
| 305 |
+
47125 1 0 0 0
|
| 306 |
+
47126 1 0 0 0
|
| 307 |
+
48127 1 0 0 0
|
| 308 |
+
48128 1 0 0 0
|
| 309 |
+
49129 1 0 0 0
|
| 310 |
+
49130 1 0 0 0
|
| 311 |
+
50131 1 0 0 0
|
| 312 |
+
50132 1 0 0 0
|
| 313 |
+
51133 1 0 0 0
|
| 314 |
+
51134 1 0 0 0
|
| 315 |
+
52135 1 0 0 0
|
| 316 |
+
52136 1 0 0 0
|
| 317 |
+
53137 1 0 0 0
|
| 318 |
+
53138 1 0 0 0
|
| 319 |
+
54139 1 0 0 0
|
| 320 |
+
54140 1 0 0 0
|
| 321 |
+
55141 1 0 0 0
|
| 322 |
+
55142 1 0 0 0
|
| 323 |
+
56143 1 0 0 0
|
| 324 |
+
56144 1 0 0 0
|
| 325 |
+
57145 1 0 0 0
|
| 326 |
+
57146 1 0 0 0
|
| 327 |
+
58147 1 0 0 0
|
| 328 |
+
58148 1 0 0 0
|
| 329 |
+
59149 1 0 0 0
|
| 330 |
+
59150 1 0 0 0
|
| 331 |
+
60151 1 0 0 0
|
| 332 |
+
60152 1 0 0 0
|
| 333 |
+
61153 1 0 0 0
|
| 334 |
+
61154 1 0 0 0
|
| 335 |
+
62155 1 0 0 0
|
| 336 |
+
62156 1 0 0 0
|
| 337 |
+
63157 1 0 0 0
|
| 338 |
+
63158 1 0 0 0
|
| 339 |
+
64159 1 0 0 0
|
| 340 |
+
64160 1 0 0 0
|
| 341 |
+
65161 1 0 0 0
|
| 342 |
+
65162 1 0 0 0
|
| 343 |
+
66163 1 0 0 0
|
| 344 |
+
66164 1 0 0 0
|
| 345 |
+
67165 1 0 0 0
|
| 346 |
+
67166 1 0 0 0
|
| 347 |
+
68167 1 0 0 0
|
| 348 |
+
68168 1 0 0 0
|
| 349 |
+
69169 1 0 0 0
|
| 350 |
+
69170 1 0 0 0
|
| 351 |
+
70171 1 0 0 0
|
| 352 |
+
70172 1 0 0 0
|
| 353 |
+
71173 1 0 0 0
|
| 354 |
+
71174 1 0 0 0
|
| 355 |
+
71175 1 0 0 0
|
| 356 |
+
M END
|
| 357 |
+
$$$$
|
6mjq/6mjq_protein_alphafold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
6mjq/6mjq_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
6mjq/6mjq_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
6mjq/6mjq_rdkit_ligand.pdb
ADDED
|
@@ -0,0 +1,243 @@
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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 |
+
COMPND 6mjq_ligand
|
| 2 |
+
HETATM 1 C1 UNL 1 5.067 1.495 -0.536 1.00 0.00 C
|
| 3 |
+
HETATM 2 C2 UNL 1 7.092 1.574 1.037 1.00 0.00 C
|
| 4 |
+
HETATM 3 C3 UNL 1 6.705 0.081 1.131 1.00 0.00 C
|
| 5 |
+
HETATM 4 C4 UNL 1 6.527 -0.420 -0.318 1.00 0.00 C
|
| 6 |
+
HETATM 5 C5 UNL 1 6.400 -1.944 -0.465 1.00 0.00 C
|
| 7 |
+
HETATM 6 C6 UNL 1 6.264 2.328 -0.016 1.00 0.00 C
|
| 8 |
+
HETATM 7 O1 UNL 1 5.499 -0.051 1.900 1.00 0.00 O
|
| 9 |
+
HETATM 8 O2 UNL 1 4.480 2.239 -1.617 1.00 0.00 O
|
| 10 |
+
HETATM 9 O3 UNL 1 6.994 2.225 2.315 1.00 0.00 O
|
| 11 |
+
HETATM 10 C7 UNL 1 -4.731 -3.661 -6.889 1.00 0.00 C
|
| 12 |
+
HETATM 11 C8 UNL 1 -3.658 -2.922 -6.104 1.00 0.00 C
|
| 13 |
+
HETATM 12 C9 UNL 1 -2.241 -3.430 -6.375 1.00 0.00 C
|
| 14 |
+
HETATM 13 C10 UNL 1 -1.990 -4.846 -5.847 1.00 0.00 C
|
| 15 |
+
HETATM 14 C11 UNL 1 -0.566 -5.350 -6.111 1.00 0.00 C
|
| 16 |
+
HETATM 15 C12 UNL 1 0.563 -4.562 -5.430 1.00 0.00 C
|
| 17 |
+
HETATM 16 C13 UNL 1 0.546 -4.675 -3.905 1.00 0.00 C
|
| 18 |
+
HETATM 17 C14 UNL 1 1.557 -3.761 -3.199 1.00 0.00 C
|
| 19 |
+
HETATM 18 C15 UNL 1 2.978 -4.317 -3.063 1.00 0.00 C
|
| 20 |
+
HETATM 19 C16 UNL 1 3.848 -4.357 -4.322 1.00 0.00 C
|
| 21 |
+
HETATM 20 C17 UNL 1 3.920 -3.055 -5.127 1.00 0.00 C
|
| 22 |
+
HETATM 21 C18 UNL 1 4.506 -1.877 -4.347 1.00 0.00 C
|
| 23 |
+
HETATM 22 C19 UNL 1 4.417 -0.575 -5.160 1.00 0.00 C
|
| 24 |
+
HETATM 23 C20 UNL 1 5.003 0.607 -4.378 1.00 0.00 C
|
| 25 |
+
HETATM 24 C21 UNL 1 4.537 2.026 -4.757 1.00 0.00 C
|
| 26 |
+
HETATM 25 O4 UNL 1 4.742 2.222 -6.177 1.00 0.00 O
|
| 27 |
+
HETATM 26 C22 UNL 1 3.068 2.443 -4.474 1.00 0.00 C
|
| 28 |
+
HETATM 27 O5 UNL 1 2.155 1.531 -5.124 1.00 0.00 O
|
| 29 |
+
HETATM 28 C23 UNL 1 2.584 2.723 -3.023 1.00 0.00 C
|
| 30 |
+
HETATM 29 C24 UNL 1 3.145 1.819 -1.916 1.00 0.00 C
|
| 31 |
+
HETATM 30 O6 UNL 1 7.167 2.648 -1.104 1.00 0.00 O
|
| 32 |
+
HETATM 31 O7 UNL 1 5.428 0.196 -1.008 1.00 0.00 O
|
| 33 |
+
HETATM 32 O8 UNL 1 5.234 -2.477 0.165 1.00 0.00 O
|
| 34 |
+
HETATM 33 C25 UNL 1 5.560 -1.061 2.910 1.00 0.00 C
|
| 35 |
+
HETATM 34 C26 UNL 1 6.318 -0.593 4.130 1.00 0.00 C
|
| 36 |
+
HETATM 35 C27 UNL 1 5.702 0.246 5.069 1.00 0.00 C
|
| 37 |
+
HETATM 36 C28 UNL 1 6.408 0.689 6.190 1.00 0.00 C
|
| 38 |
+
HETATM 37 C29 UNL 1 7.751 0.326 6.381 1.00 0.00 C
|
| 39 |
+
HETATM 38 C30 UNL 1 8.512 0.819 7.585 1.00 0.00 C
|
| 40 |
+
HETATM 39 F1 UNL 1 9.730 0.229 7.729 1.00 0.00 F
|
| 41 |
+
HETATM 40 F2 UNL 1 7.851 0.591 8.752 1.00 0.00 F
|
| 42 |
+
HETATM 41 F3 UNL 1 8.752 2.158 7.549 1.00 0.00 F
|
| 43 |
+
HETATM 42 C31 UNL 1 8.370 -0.510 5.438 1.00 0.00 C
|
| 44 |
+
HETATM 43 C32 UNL 1 7.655 -0.969 4.330 1.00 0.00 C
|
| 45 |
+
HETATM 44 N1 UNL 1 1.113 2.712 -3.023 1.00 0.00 N
|
| 46 |
+
HETATM 45 C33 UNL 1 0.346 3.252 -2.021 1.00 0.00 C
|
| 47 |
+
HETATM 46 O9 UNL 1 0.819 3.884 -1.082 1.00 0.00 O
|
| 48 |
+
HETATM 47 C34 UNL 1 -1.140 3.029 -2.225 1.00 0.00 C
|
| 49 |
+
HETATM 48 C35 UNL 1 -1.922 3.138 -0.914 1.00 0.00 C
|
| 50 |
+
HETATM 49 C36 UNL 1 -3.415 2.893 -1.141 1.00 0.00 C
|
| 51 |
+
HETATM 50 C37 UNL 1 -4.255 3.008 0.134 1.00 0.00 C
|
| 52 |
+
HETATM 51 C38 UNL 1 -3.912 2.023 1.258 1.00 0.00 C
|
| 53 |
+
HETATM 52 C39 UNL 1 -3.967 0.560 0.818 1.00 0.00 C
|
| 54 |
+
HETATM 53 C40 UNL 1 -3.820 -0.405 2.001 1.00 0.00 C
|
| 55 |
+
HETATM 54 C41 UNL 1 -3.826 -1.855 1.513 1.00 0.00 C
|
| 56 |
+
HETATM 55 C42 UNL 1 -3.841 -2.896 2.637 1.00 0.00 C
|
| 57 |
+
HETATM 56 C43 UNL 1 -2.467 -3.464 3.019 1.00 0.00 C
|
| 58 |
+
HETATM 57 C44 UNL 1 -1.541 -2.575 3.850 1.00 0.00 C
|
| 59 |
+
HETATM 58 C45 UNL 1 -1.752 -2.628 5.368 1.00 0.00 C
|
| 60 |
+
HETATM 59 C46 UNL 1 -3.072 -2.021 5.833 1.00 0.00 C
|
| 61 |
+
HETATM 60 C47 UNL 1 -3.113 -1.802 7.345 1.00 0.00 C
|
| 62 |
+
HETATM 61 C48 UNL 1 -4.502 -1.472 7.903 1.00 0.00 C
|
| 63 |
+
HETATM 62 C49 UNL 1 -5.120 -0.139 7.464 1.00 0.00 C
|
| 64 |
+
HETATM 63 C50 UNL 1 -5.798 -0.176 6.090 1.00 0.00 C
|
| 65 |
+
HETATM 64 C51 UNL 1 -6.747 1.011 5.897 1.00 0.00 C
|
| 66 |
+
HETATM 65 C52 UNL 1 -7.171 1.210 4.442 1.00 0.00 C
|
| 67 |
+
HETATM 66 C53 UNL 1 -7.956 0.036 3.854 1.00 0.00 C
|
| 68 |
+
HETATM 67 C54 UNL 1 -8.341 0.310 2.397 1.00 0.00 C
|
| 69 |
+
HETATM 68 C55 UNL 1 -9.228 -0.799 1.833 1.00 0.00 C
|
| 70 |
+
HETATM 69 C56 UNL 1 -9.570 -0.630 0.348 1.00 0.00 C
|
| 71 |
+
HETATM 70 C57 UNL 1 -10.391 0.623 0.027 1.00 0.00 C
|
| 72 |
+
HETATM 71 C58 UNL 1 -9.546 1.760 -0.529 1.00 0.00 C
|
| 73 |
+
HETATM 72 H1 UNL 1 4.327 1.387 0.266 1.00 0.00 H
|
| 74 |
+
HETATM 73 H2 UNL 1 8.158 1.616 0.763 1.00 0.00 H
|
| 75 |
+
HETATM 74 H3 UNL 1 7.528 -0.453 1.609 1.00 0.00 H
|
| 76 |
+
HETATM 75 H4 UNL 1 7.434 -0.143 -0.874 1.00 0.00 H
|
| 77 |
+
HETATM 76 H5 UNL 1 6.335 -2.194 -1.533 1.00 0.00 H
|
| 78 |
+
HETATM 77 H6 UNL 1 7.278 -2.446 -0.042 1.00 0.00 H
|
| 79 |
+
HETATM 78 H7 UNL 1 5.891 3.288 0.379 1.00 0.00 H
|
| 80 |
+
HETATM 79 H8 UNL 1 7.702 2.892 2.349 1.00 0.00 H
|
| 81 |
+
HETATM 80 H9 UNL 1 -5.711 -3.202 -6.710 1.00 0.00 H
|
| 82 |
+
HETATM 81 H10 UNL 1 -4.529 -3.619 -7.967 1.00 0.00 H
|
| 83 |
+
HETATM 82 H11 UNL 1 -4.800 -4.714 -6.589 1.00 0.00 H
|
| 84 |
+
HETATM 83 H12 UNL 1 -3.704 -1.859 -6.369 1.00 0.00 H
|
| 85 |
+
HETATM 84 H13 UNL 1 -3.881 -2.988 -5.031 1.00 0.00 H
|
| 86 |
+
HETATM 85 H14 UNL 1 -1.546 -2.733 -5.895 1.00 0.00 H
|
| 87 |
+
HETATM 86 H15 UNL 1 -2.036 -3.396 -7.452 1.00 0.00 H
|
| 88 |
+
HETATM 87 H16 UNL 1 -2.679 -5.542 -6.339 1.00 0.00 H
|
| 89 |
+
HETATM 88 H17 UNL 1 -2.220 -4.893 -4.776 1.00 0.00 H
|
| 90 |
+
HETATM 89 H18 UNL 1 -0.503 -6.399 -5.794 1.00 0.00 H
|
| 91 |
+
HETATM 90 H19 UNL 1 -0.387 -5.339 -7.193 1.00 0.00 H
|
| 92 |
+
HETATM 91 H20 UNL 1 1.507 -4.963 -5.810 1.00 0.00 H
|
| 93 |
+
HETATM 92 H21 UNL 1 0.529 -3.510 -5.734 1.00 0.00 H
|
| 94 |
+
HETATM 93 H22 UNL 1 -0.446 -4.390 -3.540 1.00 0.00 H
|
| 95 |
+
HETATM 94 H23 UNL 1 0.702 -5.717 -3.602 1.00 0.00 H
|
| 96 |
+
HETATM 95 H24 UNL 1 1.561 -2.763 -3.657 1.00 0.00 H
|
| 97 |
+
HETATM 96 H25 UNL 1 1.184 -3.611 -2.176 1.00 0.00 H
|
| 98 |
+
HETATM 97 H26 UNL 1 2.930 -5.329 -2.641 1.00 0.00 H
|
| 99 |
+
HETATM 98 H27 UNL 1 3.499 -3.714 -2.308 1.00 0.00 H
|
| 100 |
+
HETATM 99 H28 UNL 1 4.867 -4.641 -4.024 1.00 0.00 H
|
| 101 |
+
HETATM 100 H29 UNL 1 3.500 -5.161 -4.978 1.00 0.00 H
|
| 102 |
+
HETATM 101 H30 UNL 1 2.926 -2.794 -5.506 1.00 0.00 H
|
| 103 |
+
HETATM 102 H31 UNL 1 4.545 -3.234 -6.013 1.00 0.00 H
|
| 104 |
+
HETATM 103 H32 UNL 1 3.961 -1.738 -3.405 1.00 0.00 H
|
| 105 |
+
HETATM 104 H33 UNL 1 5.551 -2.086 -4.089 1.00 0.00 H
|
| 106 |
+
HETATM 105 H34 UNL 1 4.966 -0.704 -6.103 1.00 0.00 H
|
| 107 |
+
HETATM 106 H35 UNL 1 3.369 -0.416 -5.420 1.00 0.00 H
|
| 108 |
+
HETATM 107 H36 UNL 1 6.090 0.565 -4.534 1.00 0.00 H
|
| 109 |
+
HETATM 108 H37 UNL 1 4.863 0.441 -3.317 1.00 0.00 H
|
| 110 |
+
HETATM 109 H38 UNL 1 5.196 2.748 -4.257 1.00 0.00 H
|
| 111 |
+
HETATM 110 H39 UNL 1 5.127 1.410 -6.555 1.00 0.00 H
|
| 112 |
+
HETATM 111 H40 UNL 1 2.910 3.387 -5.014 1.00 0.00 H
|
| 113 |
+
HETATM 112 H41 UNL 1 2.430 1.540 -6.060 1.00 0.00 H
|
| 114 |
+
HETATM 113 H42 UNL 1 2.895 3.747 -2.777 1.00 0.00 H
|
| 115 |
+
HETATM 114 H43 UNL 1 3.103 0.763 -2.201 1.00 0.00 H
|
| 116 |
+
HETATM 115 H44 UNL 1 2.552 1.923 -1.003 1.00 0.00 H
|
| 117 |
+
HETATM 116 H45 UNL 1 7.005 3.590 -1.320 1.00 0.00 H
|
| 118 |
+
HETATM 117 H46 UNL 1 4.972 -3.256 -0.356 1.00 0.00 H
|
| 119 |
+
HETATM 118 H47 UNL 1 4.528 -1.281 3.202 1.00 0.00 H
|
| 120 |
+
HETATM 119 H48 UNL 1 5.976 -1.993 2.522 1.00 0.00 H
|
| 121 |
+
HETATM 120 H49 UNL 1 4.665 0.551 4.924 1.00 0.00 H
|
| 122 |
+
HETATM 121 H50 UNL 1 5.906 1.337 6.907 1.00 0.00 H
|
| 123 |
+
HETATM 122 H51 UNL 1 9.414 -0.797 5.559 1.00 0.00 H
|
| 124 |
+
HETATM 123 H52 UNL 1 8.159 -1.616 3.613 1.00 0.00 H
|
| 125 |
+
HETATM 124 H53 UNL 1 0.693 2.106 -3.723 1.00 0.00 H
|
| 126 |
+
HETATM 125 H54 UNL 1 -1.494 3.779 -2.940 1.00 0.00 H
|
| 127 |
+
HETATM 126 H55 UNL 1 -1.297 2.035 -2.663 1.00 0.00 H
|
| 128 |
+
HETATM 127 H56 UNL 1 -1.519 2.411 -0.201 1.00 0.00 H
|
| 129 |
+
HETATM 128 H57 UNL 1 -1.770 4.131 -0.473 1.00 0.00 H
|
| 130 |
+
HETATM 129 H58 UNL 1 -3.564 1.910 -1.601 1.00 0.00 H
|
| 131 |
+
HETATM 130 H59 UNL 1 -3.788 3.631 -1.863 1.00 0.00 H
|
| 132 |
+
HETATM 131 H60 UNL 1 -4.176 4.029 0.527 1.00 0.00 H
|
| 133 |
+
HETATM 132 H61 UNL 1 -5.307 2.868 -0.142 1.00 0.00 H
|
| 134 |
+
HETATM 133 H62 UNL 1 -2.920 2.246 1.668 1.00 0.00 H
|
| 135 |
+
HETATM 134 H63 UNL 1 -4.627 2.182 2.077 1.00 0.00 H
|
| 136 |
+
HETATM 135 H64 UNL 1 -3.164 0.364 0.095 1.00 0.00 H
|
| 137 |
+
HETATM 136 H65 UNL 1 -4.917 0.364 0.306 1.00 0.00 H
|
| 138 |
+
HETATM 137 H66 UNL 1 -2.892 -0.178 2.535 1.00 0.00 H
|
| 139 |
+
HETATM 138 H67 UNL 1 -4.646 -0.245 2.701 1.00 0.00 H
|
| 140 |
+
HETATM 139 H68 UNL 1 -2.983 -2.031 0.833 1.00 0.00 H
|
| 141 |
+
HETATM 140 H69 UNL 1 -4.739 -1.999 0.919 1.00 0.00 H
|
| 142 |
+
HETATM 141 H70 UNL 1 -4.392 -2.522 3.501 1.00 0.00 H
|
| 143 |
+
HETATM 142 H71 UNL 1 -4.426 -3.750 2.263 1.00 0.00 H
|
| 144 |
+
HETATM 143 H72 UNL 1 -2.616 -4.415 3.548 1.00 0.00 H
|
| 145 |
+
HETATM 144 H73 UNL 1 -1.943 -3.722 2.088 1.00 0.00 H
|
| 146 |
+
HETATM 145 H74 UNL 1 -1.562 -1.539 3.500 1.00 0.00 H
|
| 147 |
+
HETATM 146 H75 UNL 1 -0.513 -2.927 3.672 1.00 0.00 H
|
| 148 |
+
HETATM 147 H76 UNL 1 -0.923 -2.086 5.841 1.00 0.00 H
|
| 149 |
+
HETATM 148 H77 UNL 1 -1.685 -3.668 5.717 1.00 0.00 H
|
| 150 |
+
HETATM 149 H78 UNL 1 -3.901 -2.678 5.553 1.00 0.00 H
|
| 151 |
+
HETATM 150 H79 UNL 1 -3.201 -1.060 5.328 1.00 0.00 H
|
| 152 |
+
HETATM 151 H80 UNL 1 -2.760 -2.715 7.844 1.00 0.00 H
|
| 153 |
+
HETATM 152 H81 UNL 1 -2.405 -1.011 7.622 1.00 0.00 H
|
| 154 |
+
HETATM 153 H82 UNL 1 -4.401 -1.437 8.995 1.00 0.00 H
|
| 155 |
+
HETATM 154 H83 UNL 1 -5.194 -2.297 7.688 1.00 0.00 H
|
| 156 |
+
HETATM 155 H84 UNL 1 -5.872 0.135 8.212 1.00 0.00 H
|
| 157 |
+
HETATM 156 H85 UNL 1 -4.360 0.651 7.482 1.00 0.00 H
|
| 158 |
+
HETATM 157 H86 UNL 1 -5.046 -0.152 5.295 1.00 0.00 H
|
| 159 |
+
HETATM 158 H87 UNL 1 -6.359 -1.112 5.981 1.00 0.00 H
|
| 160 |
+
HETATM 159 H88 UNL 1 -6.257 1.930 6.240 1.00 0.00 H
|
| 161 |
+
HETATM 160 H89 UNL 1 -7.633 0.872 6.525 1.00 0.00 H
|
| 162 |
+
HETATM 161 H90 UNL 1 -6.283 1.404 3.828 1.00 0.00 H
|
| 163 |
+
HETATM 162 H91 UNL 1 -7.789 2.115 4.386 1.00 0.00 H
|
| 164 |
+
HETATM 163 H92 UNL 1 -7.362 -0.883 3.896 1.00 0.00 H
|
| 165 |
+
HETATM 164 H93 UNL 1 -8.860 -0.131 4.450 1.00 0.00 H
|
| 166 |
+
HETATM 165 H94 UNL 1 -7.430 0.398 1.788 1.00 0.00 H
|
| 167 |
+
HETATM 166 H95 UNL 1 -8.868 1.270 2.340 1.00 0.00 H
|
| 168 |
+
HETATM 167 H96 UNL 1 -10.157 -0.855 2.415 1.00 0.00 H
|
| 169 |
+
HETATM 168 H97 UNL 1 -8.723 -1.764 1.961 1.00 0.00 H
|
| 170 |
+
HETATM 169 H98 UNL 1 -10.161 -1.507 0.054 1.00 0.00 H
|
| 171 |
+
HETATM 170 H99 UNL 1 -8.653 -0.657 -0.253 1.00 0.00 H
|
| 172 |
+
HETATM 171 HA0 UNL 1 -11.137 0.365 -0.734 1.00 0.00 H
|
| 173 |
+
HETATM 172 HA1 UNL 1 -10.948 0.962 0.908 1.00 0.00 H
|
| 174 |
+
HETATM 173 HA2 UNL 1 -10.166 2.647 -0.677 1.00 0.00 H
|
| 175 |
+
HETATM 174 HA3 UNL 1 -8.731 2.036 0.145 1.00 0.00 H
|
| 176 |
+
HETATM 175 HA4 UNL 1 -9.117 1.482 -1.496 1.00 0.00 H
|
| 177 |
+
CONECT 1 6 8 31 72
|
| 178 |
+
CONECT 2 3 6 9 73
|
| 179 |
+
CONECT 3 4 7 74
|
| 180 |
+
CONECT 4 5 31 75
|
| 181 |
+
CONECT 5 32 76 77
|
| 182 |
+
CONECT 6 30 78
|
| 183 |
+
CONECT 7 33
|
| 184 |
+
CONECT 8 29
|
| 185 |
+
CONECT 9 79
|
| 186 |
+
CONECT 10 11 80 81 82
|
| 187 |
+
CONECT 11 12 83 84
|
| 188 |
+
CONECT 12 13 85 86
|
| 189 |
+
CONECT 13 14 87 88
|
| 190 |
+
CONECT 14 15 89 90
|
| 191 |
+
CONECT 15 16 91 92
|
| 192 |
+
CONECT 16 17 93 94
|
| 193 |
+
CONECT 17 18 95 96
|
| 194 |
+
CONECT 18 19 97 98
|
| 195 |
+
CONECT 19 20 99 100
|
| 196 |
+
CONECT 20 21 101 102
|
| 197 |
+
CONECT 21 22 103 104
|
| 198 |
+
CONECT 22 23 105 106
|
| 199 |
+
CONECT 23 24 107 108
|
| 200 |
+
CONECT 24 25 26 109
|
| 201 |
+
CONECT 25 110
|
| 202 |
+
CONECT 26 27 28 111
|
| 203 |
+
CONECT 27 112
|
| 204 |
+
CONECT 28 29 44 113
|
| 205 |
+
CONECT 29 114 115
|
| 206 |
+
CONECT 30 116
|
| 207 |
+
CONECT 32 117
|
| 208 |
+
CONECT 33 34 118 119
|
| 209 |
+
CONECT 34 35 35 43
|
| 210 |
+
CONECT 35 36 120
|
| 211 |
+
CONECT 36 37 37 121
|
| 212 |
+
CONECT 37 38 42
|
| 213 |
+
CONECT 38 39 40 41
|
| 214 |
+
CONECT 42 43 43 122
|
| 215 |
+
CONECT 43 123
|
| 216 |
+
CONECT 44 45 124
|
| 217 |
+
CONECT 45 46 46 47
|
| 218 |
+
CONECT 47 48 125 126
|
| 219 |
+
CONECT 48 49 127 128
|
| 220 |
+
CONECT 49 50 129 130
|
| 221 |
+
CONECT 50 51 131 132
|
| 222 |
+
CONECT 51 52 133 134
|
| 223 |
+
CONECT 52 53 135 136
|
| 224 |
+
CONECT 53 54 137 138
|
| 225 |
+
CONECT 54 55 139 140
|
| 226 |
+
CONECT 55 56 141 142
|
| 227 |
+
CONECT 56 57 143 144
|
| 228 |
+
CONECT 57 58 145 146
|
| 229 |
+
CONECT 58 59 147 148
|
| 230 |
+
CONECT 59 60 149 150
|
| 231 |
+
CONECT 60 61 151 152
|
| 232 |
+
CONECT 61 62 153 154
|
| 233 |
+
CONECT 62 63 155 156
|
| 234 |
+
CONECT 63 64 157 158
|
| 235 |
+
CONECT 64 65 159 160
|
| 236 |
+
CONECT 65 66 161 162
|
| 237 |
+
CONECT 66 67 163 164
|
| 238 |
+
CONECT 67 68 165 166
|
| 239 |
+
CONECT 68 69 167 168
|
| 240 |
+
CONECT 69 70 169 170
|
| 241 |
+
CONECT 70 71 171 172
|
| 242 |
+
CONECT 71 173 174 175
|
| 243 |
+
END
|
6mo0/6mo0_ligand.mol2
ADDED
|
@@ -0,0 +1,146 @@
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| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Aug 2 16:14:57 2021
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
6mo0_ligand
|
| 7 |
+
63 67 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 N1 7.0120 -60.8150 9.3110 N.4 1 JVJ 0.2312
|
| 14 |
+
2 C2 7.9870 -61.7640 8.7180 C.3 1 JVJ -0.0007
|
| 15 |
+
3 C3 7.7750 -61.9860 7.2250 C.ar 1 JVJ 0.0032
|
| 16 |
+
4 C33 8.8060 -62.6500 6.5340 C.ar 1 JVJ -0.0529
|
| 17 |
+
5 C32 8.6860 -62.7980 5.1410 C.ar 1 JVJ -0.0577
|
| 18 |
+
6 C6 7.4910 -62.3040 4.5110 C.ar 1 JVJ -0.0065
|
| 19 |
+
7 C5 6.4100 -61.7220 5.1610 C.ar 1 JVJ -0.0577
|
| 20 |
+
8 C4 6.5790 -61.5380 6.5760 C.ar 1 JVJ -0.0529
|
| 21 |
+
9 C7 7.4050 -62.4910 3.0760 C.ar 1 JVJ 0.0711
|
| 22 |
+
10 C20 8.3430 -61.9840 2.1630 C.ar 1 JVJ 0.0718
|
| 23 |
+
11 C21 9.4300 -61.0010 2.5800 C.ar 1 JVJ -0.0010
|
| 24 |
+
12 C31 9.2980 -60.2220 3.7810 C.ar 1 JVJ -0.0537
|
| 25 |
+
13 C30 10.3420 -59.2490 4.0590 C.ar 1 JVJ -0.0581
|
| 26 |
+
14 C24 11.4800 -59.1120 3.1050 C.ar 1 JVJ -0.0345
|
| 27 |
+
15 C25 12.5010 -58.0800 3.4340 C.2 1 JVJ -0.0159
|
| 28 |
+
16 C29 13.0660 -57.1920 2.4660 C.2 1 JVJ 0.0941
|
| 29 |
+
17 O28 13.9660 -56.3420 3.1650 O.3 1 JVJ -0.2636
|
| 30 |
+
18 C27 13.8580 -56.7130 4.5410 C.2 1 JVJ 0.0811
|
| 31 |
+
19 C26 12.9790 -57.7920 4.7170 C.2 1 JVJ -0.0563
|
| 32 |
+
20 C23 11.5760 -59.8380 1.9020 C.ar 1 JVJ -0.0581
|
| 33 |
+
21 C22 10.5360 -60.7600 1.6550 C.ar 1 JVJ -0.0537
|
| 34 |
+
22 N19 8.1680 -62.2790 0.7760 N.ar 1 JVJ -0.2488
|
| 35 |
+
23 C10 7.1840 -63.1350 0.3590 C.ar 1 JVJ 0.1907
|
| 36 |
+
24 C9 6.3660 -63.7140 1.3730 C.ar 1 JVJ 0.0664
|
| 37 |
+
25 N8 6.4660 -63.3490 2.6750 N.ar 1 JVJ -0.2805
|
| 38 |
+
26 O11 6.9480 -63.4560 -1.0190 O.3 1 JVJ -0.2921
|
| 39 |
+
27 C12 7.9070 -63.0600 -2.0610 C.3 1 JVJ 0.0789
|
| 40 |
+
28 C13 7.2350 -62.0260 -2.9870 C.3 1 JVJ -0.0029
|
| 41 |
+
29 C18 8.2990 -61.1020 -3.6570 C.3 1 JVJ -0.0071
|
| 42 |
+
30 C17 7.6000 -60.0850 -4.5890 C.3 1 JVJ -0.0333
|
| 43 |
+
31 N16 6.6840 -60.8490 -5.5570 N.4 1 JVJ 0.2270
|
| 44 |
+
32 C15 5.6880 -61.8100 -4.9920 C.3 1 JVJ -0.0333
|
| 45 |
+
33 C14 6.3530 -62.8000 -3.9900 C.3 1 JVJ -0.0071
|
| 46 |
+
34 H1 7.2020 -60.7094 10.2953 H 1 JVJ 0.2008
|
| 47 |
+
35 H2 6.0774 -61.1712 9.1855 H 1 JVJ 0.2008
|
| 48 |
+
36 H3 7.0945 -59.9198 8.8550 H 1 JVJ 0.2008
|
| 49 |
+
37 H4 7.8909 -62.7314 9.2326 H 1 JVJ 0.0985
|
| 50 |
+
38 H5 9.0008 -61.3658 8.8719 H 1 JVJ 0.0985
|
| 51 |
+
39 H6 9.6699 -63.0371 7.0621 H 1 JVJ 0.0565
|
| 52 |
+
40 H7 9.4699 -63.2699 4.5597 H 1 JVJ 0.0617
|
| 53 |
+
41 H8 5.5062 -61.4285 4.6395 H 1 JVJ 0.0617
|
| 54 |
+
42 H9 5.7982 -61.0581 7.1549 H 1 JVJ 0.0565
|
| 55 |
+
43 H10 8.4560 -60.3544 4.4508 H 1 JVJ 0.0635
|
| 56 |
+
44 H11 10.2938 -58.6311 4.9483 H 1 JVJ 0.0588
|
| 57 |
+
45 H12 12.8488 -57.1709 1.3991 H 1 JVJ 0.1032
|
| 58 |
+
46 H13 14.3917 -56.2195 5.3519 H 1 JVJ 0.0970
|
| 59 |
+
47 H14 12.7244 -58.2954 5.6485 H 1 JVJ 0.0338
|
| 60 |
+
48 H15 12.3975 -59.6975 1.2088 H 1 JVJ 0.0588
|
| 61 |
+
49 H16 10.5588 -61.3207 0.7275 H 1 JVJ 0.0635
|
| 62 |
+
50 H17 5.6410 -64.4701 1.0942 H 1 JVJ 0.0837
|
| 63 |
+
51 H18 8.2029 -63.9432 -2.6462 H 1 JVJ 0.0625
|
| 64 |
+
52 H19 8.7976 -62.6143 -1.5939 H 1 JVJ 0.0625
|
| 65 |
+
53 H20 6.5783 -61.3850 -2.3805 H 1 JVJ 0.0331
|
| 66 |
+
54 H21 8.9969 -61.7160 -4.2451 H 1 JVJ 0.0320
|
| 67 |
+
55 H22 8.8546 -60.5603 -2.8773 H 1 JVJ 0.0320
|
| 68 |
+
56 H23 8.3562 -59.5257 -5.1594 H 1 JVJ 0.0814
|
| 69 |
+
57 H24 7.0011 -59.3843 -3.9887 H 1 JVJ 0.0814
|
| 70 |
+
58 H25 7.2798 -61.3710 -6.1803 H 1 JVJ 0.2013
|
| 71 |
+
59 H26 6.1679 -60.1612 -6.0829 H 1 JVJ 0.2013
|
| 72 |
+
60 H27 5.2382 -62.3838 -5.8157 H 1 JVJ 0.0814
|
| 73 |
+
61 H28 4.9035 -61.2445 -4.4678 H 1 JVJ 0.0814
|
| 74 |
+
62 H29 5.5696 -63.3438 -3.4417 H 1 JVJ 0.0320
|
| 75 |
+
63 H30 6.9762 -63.5162 -4.5455 H 1 JVJ 0.0320
|
| 76 |
+
@<TRIPOS>BOND
|
| 77 |
+
1 1 2 1
|
| 78 |
+
2 2 3 1
|
| 79 |
+
3 3 4 ar
|
| 80 |
+
4 3 8 ar
|
| 81 |
+
5 4 5 ar
|
| 82 |
+
6 5 6 ar
|
| 83 |
+
7 6 7 ar
|
| 84 |
+
8 6 9 1
|
| 85 |
+
9 7 8 ar
|
| 86 |
+
10 9 10 ar
|
| 87 |
+
11 9 25 ar
|
| 88 |
+
12 10 11 1
|
| 89 |
+
13 10 22 ar
|
| 90 |
+
14 11 12 ar
|
| 91 |
+
15 11 21 ar
|
| 92 |
+
16 12 13 ar
|
| 93 |
+
17 13 14 ar
|
| 94 |
+
18 14 15 1
|
| 95 |
+
19 14 20 ar
|
| 96 |
+
20 15 16 2
|
| 97 |
+
21 15 19 1
|
| 98 |
+
22 16 17 1
|
| 99 |
+
23 17 18 1
|
| 100 |
+
24 18 19 2
|
| 101 |
+
25 20 21 ar
|
| 102 |
+
26 22 23 ar
|
| 103 |
+
27 23 24 ar
|
| 104 |
+
28 23 26 1
|
| 105 |
+
29 24 25 ar
|
| 106 |
+
30 26 27 1
|
| 107 |
+
31 27 28 1
|
| 108 |
+
32 28 29 1
|
| 109 |
+
33 28 33 1
|
| 110 |
+
34 29 30 1
|
| 111 |
+
35 30 31 1
|
| 112 |
+
36 31 32 1
|
| 113 |
+
37 32 33 1
|
| 114 |
+
38 1 34 1
|
| 115 |
+
39 1 35 1
|
| 116 |
+
40 1 36 1
|
| 117 |
+
41 2 37 1
|
| 118 |
+
42 2 38 1
|
| 119 |
+
43 4 39 1
|
| 120 |
+
44 5 40 1
|
| 121 |
+
45 7 41 1
|
| 122 |
+
46 8 42 1
|
| 123 |
+
47 12 43 1
|
| 124 |
+
48 13 44 1
|
| 125 |
+
49 16 45 1
|
| 126 |
+
50 18 46 1
|
| 127 |
+
51 19 47 1
|
| 128 |
+
52 20 48 1
|
| 129 |
+
53 21 49 1
|
| 130 |
+
54 24 50 1
|
| 131 |
+
55 27 51 1
|
| 132 |
+
56 27 52 1
|
| 133 |
+
57 28 53 1
|
| 134 |
+
58 29 54 1
|
| 135 |
+
59 29 55 1
|
| 136 |
+
60 30 56 1
|
| 137 |
+
61 30 57 1
|
| 138 |
+
62 31 58 1
|
| 139 |
+
63 31 59 1
|
| 140 |
+
64 32 60 1
|
| 141 |
+
65 32 61 1
|
| 142 |
+
66 33 62 1
|
| 143 |
+
67 33 63 1
|
| 144 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 145 |
+
1 JVJ 1
|
| 146 |
+
|
6mo0/6mo0_ligand.sdf
ADDED
|
@@ -0,0 +1,136 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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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 |
+
6mo0_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
63 67 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
7.0120 -60.8150 9.3110 N 0 3 0 0 0
|
| 6 |
+
7.9870 -61.7640 8.7180 C 0 0 0 0 0
|
| 7 |
+
7.7750 -61.9860 7.2250 C 0 0 0 0 0
|
| 8 |
+
8.8060 -62.6500 6.5340 C 0 0 0 0 0
|
| 9 |
+
8.6860 -62.7980 5.1410 C 0 0 0 0 0
|
| 10 |
+
7.4910 -62.3040 4.5110 C 0 0 0 0 0
|
| 11 |
+
6.4100 -61.7220 5.1610 C 0 0 0 0 0
|
| 12 |
+
6.5790 -61.5380 6.5760 C 0 0 0 0 0
|
| 13 |
+
7.4050 -62.4910 3.0760 C 0 0 0 0 0
|
| 14 |
+
8.3430 -61.9840 2.1630 C 0 0 0 0 0
|
| 15 |
+
9.4300 -61.0010 2.5800 C 0 0 0 0 0
|
| 16 |
+
9.2980 -60.2220 3.7810 C 0 0 0 0 0
|
| 17 |
+
10.3420 -59.2490 4.0590 C 0 0 0 0 0
|
| 18 |
+
11.4800 -59.1120 3.1050 C 0 0 0 0 0
|
| 19 |
+
12.5010 -58.0800 3.4340 C 0 0 0 0 0
|
| 20 |
+
13.0660 -57.1920 2.4660 C 0 0 0 0 0
|
| 21 |
+
13.9660 -56.3420 3.1650 O 0 0 0 0 0
|
| 22 |
+
13.8580 -56.7130 4.5410 C 0 0 0 0 0
|
| 23 |
+
12.9790 -57.7920 4.7170 C 0 0 0 0 0
|
| 24 |
+
11.5760 -59.8380 1.9020 C 0 0 0 0 0
|
| 25 |
+
10.5360 -60.7600 1.6550 C 0 0 0 0 0
|
| 26 |
+
8.1680 -62.2790 0.7760 N 0 0 0 0 0
|
| 27 |
+
7.1840 -63.1350 0.3590 C 0 0 0 0 0
|
| 28 |
+
6.3660 -63.7140 1.3730 C 0 0 0 0 0
|
| 29 |
+
6.4660 -63.3490 2.6750 N 0 0 0 0 0
|
| 30 |
+
6.9480 -63.4560 -1.0190 O 0 0 0 0 0
|
| 31 |
+
7.9070 -63.0600 -2.0610 C 0 0 0 0 0
|
| 32 |
+
7.2350 -62.0260 -2.9870 C 0 0 0 0 0
|
| 33 |
+
8.2990 -61.1020 -3.6570 C 0 0 0 0 0
|
| 34 |
+
7.6000 -60.0850 -4.5890 C 0 0 0 0 0
|
| 35 |
+
6.6840 -60.8490 -5.5570 N 0 3 0 0 0
|
| 36 |
+
5.6880 -61.8100 -4.9920 C 0 0 0 0 0
|
| 37 |
+
6.3530 -62.8000 -3.9900 C 0 0 0 0 0
|
| 38 |
+
7.2052 -60.7090 10.3069 H 0 0 0 0 0
|
| 39 |
+
7.0964 -59.9096 8.8488 H 0 0 0 0 0
|
| 40 |
+
6.0668 -61.1765 9.1834 H 0 0 0 0 0
|
| 41 |
+
7.8588 -62.7247 9.2167 H 0 0 0 0 0
|
| 42 |
+
8.9829 -61.3415 8.8514 H 0 0 0 0 0
|
| 43 |
+
9.6747 -63.0393 7.0650 H 0 0 0 0 0
|
| 44 |
+
9.4742 -63.2725 4.5565 H 0 0 0 0 0
|
| 45 |
+
5.5012 -61.4269 4.6366 H 0 0 0 0 0
|
| 46 |
+
5.7939 -61.0555 7.1581 H 0 0 0 0 0
|
| 47 |
+
8.4514 -60.3551 4.4545 H 0 0 0 0 0
|
| 48 |
+
10.2935 -58.6277 4.9532 H 0 0 0 0 0
|
| 49 |
+
12.8486 -57.1709 1.3981 H 0 0 0 0 0
|
| 50 |
+
14.3922 -56.2190 5.3526 H 0 0 0 0 0
|
| 51 |
+
12.7241 -58.2958 5.6494 H 0 0 0 0 0
|
| 52 |
+
12.4020 -59.6967 1.2050 H 0 0 0 0 0
|
| 53 |
+
10.5589 -61.3238 0.7224 H 0 0 0 0 0
|
| 54 |
+
5.6370 -64.4743 1.0926 H 0 0 0 0 0
|
| 55 |
+
8.2066 -63.9342 -2.6391 H 0 0 0 0 0
|
| 56 |
+
8.7933 -62.6231 -1.6008 H 0 0 0 0 0
|
| 57 |
+
6.5943 -61.3460 -2.4256 H 0 0 0 0 0
|
| 58 |
+
8.9877 -61.7117 -4.2419 H 0 0 0 0 0
|
| 59 |
+
8.8463 -60.5637 -2.8832 H 0 0 0 0 0
|
| 60 |
+
8.3472 -59.5253 -5.1516 H 0 0 0 0 0
|
| 61 |
+
7.0101 -59.3858 -3.9964 H 0 0 0 0 0
|
| 62 |
+
7.3122 -61.4194 -6.1230 H 0 0 0 0 0
|
| 63 |
+
6.1272 -60.1302 -6.0192 H 0 0 0 0 0
|
| 64 |
+
5.2601 -62.3856 -5.8128 H 0 0 0 0 0
|
| 65 |
+
4.9243 -61.2424 -4.4604 H 0 0 0 0 0
|
| 66 |
+
5.5748 -63.3339 -3.4446 H 0 0 0 0 0
|
| 67 |
+
6.9738 -63.5054 -4.5425 H 0 0 0 0 0
|
| 68 |
+
1 2 1 0 0 0
|
| 69 |
+
2 3 1 0 0 0
|
| 70 |
+
3 4 4 0 0 0
|
| 71 |
+
3 8 4 0 0 0
|
| 72 |
+
4 5 4 0 0 0
|
| 73 |
+
5 6 4 0 0 0
|
| 74 |
+
6 7 4 0 0 0
|
| 75 |
+
6 9 1 0 0 0
|
| 76 |
+
7 8 4 0 0 0
|
| 77 |
+
9 10 4 0 0 0
|
| 78 |
+
9 25 4 0 0 0
|
| 79 |
+
10 11 1 0 0 0
|
| 80 |
+
10 22 4 0 0 0
|
| 81 |
+
11 12 4 0 0 0
|
| 82 |
+
11 21 4 0 0 0
|
| 83 |
+
12 13 4 0 0 0
|
| 84 |
+
13 14 4 0 0 0
|
| 85 |
+
14 15 1 0 0 0
|
| 86 |
+
14 20 4 0 0 0
|
| 87 |
+
15 16 4 0 0 0
|
| 88 |
+
15 19 4 0 0 0
|
| 89 |
+
16 17 4 0 0 0
|
| 90 |
+
17 18 4 0 0 0
|
| 91 |
+
18 19 4 0 0 0
|
| 92 |
+
20 21 4 0 0 0
|
| 93 |
+
22 23 4 0 0 0
|
| 94 |
+
23 24 4 0 0 0
|
| 95 |
+
23 26 1 0 0 0
|
| 96 |
+
24 25 4 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 33 1 0 0 0
|
| 101 |
+
29 30 1 0 0 0
|
| 102 |
+
30 31 1 0 0 0
|
| 103 |
+
31 32 1 0 0 0
|
| 104 |
+
32 33 1 0 0 0
|
| 105 |
+
1 34 1 0 0 0
|
| 106 |
+
1 35 1 0 0 0
|
| 107 |
+
1 36 1 0 0 0
|
| 108 |
+
2 37 1 0 0 0
|
| 109 |
+
2 38 1 0 0 0
|
| 110 |
+
4 39 1 0 0 0
|
| 111 |
+
5 40 1 0 0 0
|
| 112 |
+
7 41 1 0 0 0
|
| 113 |
+
8 42 1 0 0 0
|
| 114 |
+
12 43 1 0 0 0
|
| 115 |
+
13 44 1 0 0 0
|
| 116 |
+
16 45 1 0 0 0
|
| 117 |
+
18 46 1 0 0 0
|
| 118 |
+
19 47 1 0 0 0
|
| 119 |
+
20 48 1 0 0 0
|
| 120 |
+
21 49 1 0 0 0
|
| 121 |
+
24 50 1 0 0 0
|
| 122 |
+
27 51 1 0 0 0
|
| 123 |
+
27 52 1 0 0 0
|
| 124 |
+
28 53 1 0 0 0
|
| 125 |
+
29 54 1 0 0 0
|
| 126 |
+
29 55 1 0 0 0
|
| 127 |
+
30 56 1 0 0 0
|
| 128 |
+
30 57 1 0 0 0
|
| 129 |
+
31 58 1 0 0 0
|
| 130 |
+
31 59 1 0 0 0
|
| 131 |
+
32 60 1 0 0 0
|
| 132 |
+
32 61 1 0 0 0
|
| 133 |
+
33 62 1 0 0 0
|
| 134 |
+
33 63 1 0 0 0
|
| 135 |
+
M END
|
| 136 |
+
$$$$
|
6mo0/6mo0_protein_alphafold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
6mo0/6mo0_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
6mo0/6mo0_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
6mo0/6mo0_rdkit_ligand.pdb
ADDED
|
@@ -0,0 +1,97 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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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 |
+
COMPND 6mo0_ligand
|
| 2 |
+
HETATM 1 N1 UNL 1 -5.501 -2.329 -2.857 1.00 0.00 N1+
|
| 3 |
+
HETATM 2 C1 UNL 1 -4.483 -2.710 -3.828 1.00 0.00 C
|
| 4 |
+
HETATM 3 C2 UNL 1 -3.127 -2.447 -3.310 1.00 0.00 C
|
| 5 |
+
HETATM 4 C3 UNL 1 -2.412 -3.351 -2.564 1.00 0.00 C
|
| 6 |
+
HETATM 5 C4 UNL 1 -1.139 -3.042 -2.102 1.00 0.00 C
|
| 7 |
+
HETATM 6 C5 UNL 1 -0.535 -1.835 -2.363 1.00 0.00 C
|
| 8 |
+
HETATM 7 C6 UNL 1 -1.246 -0.927 -3.110 1.00 0.00 C
|
| 9 |
+
HETATM 8 C7 UNL 1 -2.507 -1.224 -3.570 1.00 0.00 C
|
| 10 |
+
HETATM 9 C8 UNL 1 0.790 -1.535 -1.851 1.00 0.00 C
|
| 11 |
+
HETATM 10 C9 UNL 1 0.928 -0.449 -1.004 1.00 0.00 C
|
| 12 |
+
HETATM 11 C10 UNL 1 -0.275 0.311 -0.673 1.00 0.00 C
|
| 13 |
+
HETATM 12 C11 UNL 1 -0.326 1.645 -0.999 1.00 0.00 C
|
| 14 |
+
HETATM 13 C12 UNL 1 -1.421 2.420 -0.729 1.00 0.00 C
|
| 15 |
+
HETATM 14 C13 UNL 1 -2.514 1.863 -0.114 1.00 0.00 C
|
| 16 |
+
HETATM 15 C14 UNL 1 -3.699 2.654 0.185 1.00 0.00 C
|
| 17 |
+
HETATM 16 C15 UNL 1 -4.552 2.461 1.248 1.00 0.00 C
|
| 18 |
+
HETATM 17 O1 UNL 1 -5.536 3.365 1.197 1.00 0.00 O
|
| 19 |
+
HETATM 18 C16 UNL 1 -5.368 4.139 0.153 1.00 0.00 C
|
| 20 |
+
HETATM 19 C17 UNL 1 -4.230 3.724 -0.502 1.00 0.00 C
|
| 21 |
+
HETATM 20 C18 UNL 1 -2.459 0.509 0.216 1.00 0.00 C
|
| 22 |
+
HETATM 21 C19 UNL 1 -1.359 -0.270 -0.054 1.00 0.00 C
|
| 23 |
+
HETATM 22 N2 UNL 1 2.147 -0.166 -0.534 1.00 0.00 N
|
| 24 |
+
HETATM 23 C20 UNL 1 3.262 -0.869 -0.827 1.00 0.00 C
|
| 25 |
+
HETATM 24 C21 UNL 1 3.073 -1.968 -1.693 1.00 0.00 C
|
| 26 |
+
HETATM 25 N3 UNL 1 1.881 -2.288 -2.187 1.00 0.00 N
|
| 27 |
+
HETATM 26 O2 UNL 1 4.478 -0.555 -0.338 1.00 0.00 O
|
| 28 |
+
HETATM 27 C22 UNL 1 4.905 0.408 0.478 1.00 0.00 C
|
| 29 |
+
HETATM 28 C23 UNL 1 4.488 0.542 1.887 1.00 0.00 C
|
| 30 |
+
HETATM 29 C24 UNL 1 3.061 0.725 2.221 1.00 0.00 C
|
| 31 |
+
HETATM 30 C25 UNL 1 2.998 1.054 3.722 1.00 0.00 C
|
| 32 |
+
HETATM 31 N4 UNL 1 4.290 1.241 4.315 1.00 0.00 N1+
|
| 33 |
+
HETATM 32 C26 UNL 1 5.174 0.113 4.167 1.00 0.00 C
|
| 34 |
+
HETATM 33 C27 UNL 1 5.002 -0.571 2.807 1.00 0.00 C
|
| 35 |
+
HETATM 34 H1 UNL 1 -5.181 -1.403 -2.458 1.00 0.00 H
|
| 36 |
+
HETATM 35 H2 UNL 1 -5.565 -3.053 -2.114 1.00 0.00 H
|
| 37 |
+
HETATM 36 H3 UNL 1 -6.435 -2.256 -3.295 1.00 0.00 H
|
| 38 |
+
HETATM 37 H4 UNL 1 -4.694 -2.112 -4.754 1.00 0.00 H
|
| 39 |
+
HETATM 38 H5 UNL 1 -4.635 -3.771 -4.079 1.00 0.00 H
|
| 40 |
+
HETATM 39 H6 UNL 1 -2.880 -4.306 -2.350 1.00 0.00 H
|
| 41 |
+
HETATM 40 H7 UNL 1 -0.648 -3.809 -1.525 1.00 0.00 H
|
| 42 |
+
HETATM 41 H8 UNL 1 -0.780 0.028 -3.329 1.00 0.00 H
|
| 43 |
+
HETATM 42 H9 UNL 1 -3.018 -0.459 -4.154 1.00 0.00 H
|
| 44 |
+
HETATM 43 H10 UNL 1 0.522 2.119 -1.486 1.00 0.00 H
|
| 45 |
+
HETATM 44 H11 UNL 1 -1.482 3.483 -0.983 1.00 0.00 H
|
| 46 |
+
HETATM 45 H12 UNL 1 -4.498 1.735 2.018 1.00 0.00 H
|
| 47 |
+
HETATM 46 H13 UNL 1 -6.021 4.947 -0.117 1.00 0.00 H
|
| 48 |
+
HETATM 47 H14 UNL 1 -3.814 4.161 -1.404 1.00 0.00 H
|
| 49 |
+
HETATM 48 H15 UNL 1 -3.320 0.065 0.706 1.00 0.00 H
|
| 50 |
+
HETATM 49 H16 UNL 1 -1.308 -1.324 0.201 1.00 0.00 H
|
| 51 |
+
HETATM 50 H17 UNL 1 3.952 -2.526 -1.927 1.00 0.00 H
|
| 52 |
+
HETATM 51 H18 UNL 1 6.065 0.351 0.531 1.00 0.00 H
|
| 53 |
+
HETATM 52 H19 UNL 1 4.796 1.442 -0.023 1.00 0.00 H
|
| 54 |
+
HETATM 53 H20 UNL 1 5.036 1.492 2.249 1.00 0.00 H
|
| 55 |
+
HETATM 54 H21 UNL 1 2.502 1.473 1.666 1.00 0.00 H
|
| 56 |
+
HETATM 55 H22 UNL 1 2.509 -0.255 2.125 1.00 0.00 H
|
| 57 |
+
HETATM 56 H23 UNL 1 2.431 2.018 3.860 1.00 0.00 H
|
| 58 |
+
HETATM 57 H24 UNL 1 2.472 0.267 4.289 1.00 0.00 H
|
| 59 |
+
HETATM 58 H25 UNL 1 4.094 1.333 5.368 1.00 0.00 H
|
| 60 |
+
HETATM 59 H26 UNL 1 4.743 2.163 4.096 1.00 0.00 H
|
| 61 |
+
HETATM 60 H27 UNL 1 6.240 0.463 4.235 1.00 0.00 H
|
| 62 |
+
HETATM 61 H28 UNL 1 5.061 -0.610 5.007 1.00 0.00 H
|
| 63 |
+
HETATM 62 H29 UNL 1 4.155 -1.310 2.902 1.00 0.00 H
|
| 64 |
+
HETATM 63 H30 UNL 1 5.912 -0.981 2.393 1.00 0.00 H
|
| 65 |
+
CONECT 1 2 34 35 36
|
| 66 |
+
CONECT 2 3 37 38
|
| 67 |
+
CONECT 3 4 4 8
|
| 68 |
+
CONECT 4 5 39
|
| 69 |
+
CONECT 5 6 6 40
|
| 70 |
+
CONECT 6 7 9
|
| 71 |
+
CONECT 7 8 8 41
|
| 72 |
+
CONECT 8 42
|
| 73 |
+
CONECT 9 10 25 25
|
| 74 |
+
CONECT 10 11 22 22
|
| 75 |
+
CONECT 11 12 12 21
|
| 76 |
+
CONECT 12 13 43
|
| 77 |
+
CONECT 13 14 14 44
|
| 78 |
+
CONECT 14 15 20
|
| 79 |
+
CONECT 15 16 16 19
|
| 80 |
+
CONECT 16 17 45
|
| 81 |
+
CONECT 17 18
|
| 82 |
+
CONECT 18 19 19 46
|
| 83 |
+
CONECT 19 47
|
| 84 |
+
CONECT 20 21 21 48
|
| 85 |
+
CONECT 21 49
|
| 86 |
+
CONECT 22 23
|
| 87 |
+
CONECT 23 24 24 26
|
| 88 |
+
CONECT 24 25 50
|
| 89 |
+
CONECT 26 27
|
| 90 |
+
CONECT 27 28 51 52
|
| 91 |
+
CONECT 28 29 33 53
|
| 92 |
+
CONECT 29 30 54 55
|
| 93 |
+
CONECT 30 31 56 57
|
| 94 |
+
CONECT 31 32 58 59
|
| 95 |
+
CONECT 32 33 60 61
|
| 96 |
+
CONECT 33 62 63
|
| 97 |
+
END
|
6mo2/6mo2_ligand.mol2
ADDED
|
@@ -0,0 +1,146 @@
|
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|
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|
|
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|
|
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|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
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|
|
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|
|
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|
|
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|
|
|
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|
|
|
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|
|
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|
|
|
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|
|
|
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|
|
|
|
|
|
|
|
|
|
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|
|
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|
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|
|
|
|
|
|
|
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|
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|
|
|
|
|
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|
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|
|
|
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|
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|
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|
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|
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|
|
|
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|
|
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|
|
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|
|
|
|
|
|
|
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|
|
|
|
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|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
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|
|
|
|
|
|
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|
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|
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|
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|
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|
|
|
|
|
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|
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|
|
|
|
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|
|
|
|
|
|
|
|
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|
|
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|
|
|
|
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|
|
|
|
|
|
|
|
|
|
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|
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|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Aug 2 16:14:58 2021
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
6mo2_ligand
|
| 7 |
+
63 67 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 N1 -56.1450 24.5070 9.2000 N.4 1 JVM 0.2312
|
| 14 |
+
2 C2 -57.4140 23.9620 8.6600 C.3 1 JVM -0.0007
|
| 15 |
+
3 C3 -57.5040 24.2340 7.1490 C.ar 1 JVM 0.0032
|
| 16 |
+
4 C8 -58.5030 23.5540 6.4040 C.ar 1 JVM -0.0529
|
| 17 |
+
5 C7 -58.5910 23.6910 5.0100 C.ar 1 JVM -0.0577
|
| 18 |
+
6 C6 -57.6930 24.6230 4.3980 C.ar 1 JVM -0.0066
|
| 19 |
+
7 C5 -56.7060 25.3920 5.1030 C.ar 1 JVM -0.0577
|
| 20 |
+
8 C4 -56.5980 25.2020 6.5630 C.ar 1 JVM -0.0529
|
| 21 |
+
9 C9 -57.8630 24.8420 2.9240 C.ar 1 JVM 0.0710
|
| 22 |
+
10 N22 -58.0350 26.1550 2.5150 N.ar 1 JVM -0.2806
|
| 23 |
+
11 C21 -58.2010 26.5380 1.1610 C.ar 1 JVM 0.0663
|
| 24 |
+
12 C12 -58.1850 25.5690 0.1880 C.ar 1 JVM 0.1905
|
| 25 |
+
13 O13 -58.4180 25.9610 -1.1600 O.3 1 JVM -0.2921
|
| 26 |
+
14 C14 -58.6950 24.7540 -2.0500 C.3 1 JVM 0.0789
|
| 27 |
+
15 C15 -57.4610 24.6890 -2.9790 C.3 1 JVM -0.0029
|
| 28 |
+
16 C20 -56.9500 23.2810 -3.4780 C.3 1 JVM -0.0071
|
| 29 |
+
17 C19 -55.9090 23.4070 -4.6150 C.3 1 JVM -0.0333
|
| 30 |
+
18 N18 -56.4450 24.4180 -5.6410 N.4 1 JVM 0.2270
|
| 31 |
+
19 C17 -56.5850 25.7760 -5.0200 C.3 1 JVM -0.0333
|
| 32 |
+
20 C16 -57.8200 25.7060 -4.0780 C.3 1 JVM -0.0071
|
| 33 |
+
21 N11 -58.0150 24.2340 0.5610 N.ar 1 JVM -0.2490
|
| 34 |
+
22 C10 -57.9070 23.8030 1.9500 C.ar 1 JVM 0.0714
|
| 35 |
+
23 C23 -57.6310 22.3050 2.3150 C.ar 1 JVM -0.0015
|
| 36 |
+
24 C28 -56.7910 21.9850 3.4210 C.ar 1 JVM -0.0543
|
| 37 |
+
25 C27 -56.4720 20.6060 3.6980 C.ar 1 JVM -0.0587
|
| 38 |
+
26 C26 -57.0080 19.5520 2.8400 C.ar 1 JVM -0.0322
|
| 39 |
+
27 C25 -57.7820 19.8520 1.6880 C.ar 1 JVM -0.0587
|
| 40 |
+
28 C24 -58.0790 21.2280 1.4280 C.ar 1 JVM -0.0543
|
| 41 |
+
29 C29 -56.5840 18.1320 3.2090 C.2 1 JVM 0.0037
|
| 42 |
+
30 C33 -56.0080 17.2110 2.2650 C.2 1 JVM 0.0631
|
| 43 |
+
31 N32 -55.7220 16.0160 3.0010 N.pl3 1 JVM -0.2154
|
| 44 |
+
32 N31 -56.0860 16.3040 4.4010 N.2 1 JVM -0.2149
|
| 45 |
+
33 C30 -56.6140 17.5890 4.5430 C.2 1 JVM 0.0071
|
| 46 |
+
34 H1 -56.0951 24.3241 10.1900 H 1 JVM 0.2008
|
| 47 |
+
35 H2 -56.1114 25.5016 9.0400 H 1 JVM 0.2008
|
| 48 |
+
36 H3 -55.3659 24.0657 8.7371 H 1 JVM 0.2008
|
| 49 |
+
37 H4 -58.2625 24.4439 9.1678 H 1 JVM 0.0985
|
| 50 |
+
38 H5 -57.4488 22.8769 8.8372 H 1 JVM 0.0985
|
| 51 |
+
39 H6 -59.2111 22.9170 6.9215 H 1 JVM 0.0565
|
| 52 |
+
40 H7 -59.3033 23.1197 4.4259 H 1 JVM 0.0617
|
| 53 |
+
41 H8 -56.0614 26.0892 4.5801 H 1 JVM 0.0617
|
| 54 |
+
42 H9 -55.8829 25.7542 7.1619 H 1 JVM 0.0565
|
| 55 |
+
43 H10 -58.3386 27.5803 0.8971 H 1 JVM 0.0836
|
| 56 |
+
44 H11 -59.6166 24.9000 -2.6325 H 1 JVM 0.0625
|
| 57 |
+
45 H12 -58.7821 23.8364 -1.4497 H 1 JVM 0.0625
|
| 58 |
+
46 H13 -56.6129 25.1006 -2.4121 H 1 JVM 0.0331
|
| 59 |
+
47 H14 -57.8097 22.7026 -3.8473 H 1 JVM 0.0320
|
| 60 |
+
48 H15 -56.4880 22.7515 -2.6318 H 1 JVM 0.0320
|
| 61 |
+
49 H16 -55.7622 22.4290 -5.0966 H 1 JVM 0.0814
|
| 62 |
+
50 H17 -54.9514 23.7621 -4.2065 H 1 JVM 0.0814
|
| 63 |
+
51 H18 -57.3465 24.1097 -5.9702 H 1 JVM 0.2013
|
| 64 |
+
52 H19 -55.8046 24.4732 -6.4175 H 1 JVM 0.2013
|
| 65 |
+
53 H20 -56.7443 26.5356 -5.7995 H 1 JVM 0.0814
|
| 66 |
+
54 H21 -55.6816 26.0254 -4.4441 H 1 JVM 0.0814
|
| 67 |
+
55 H22 -58.0186 26.6930 -3.6348 H 1 JVM 0.0320
|
| 68 |
+
56 H23 -58.7066 25.3691 -4.6352 H 1 JVM 0.0320
|
| 69 |
+
57 H24 -56.3942 22.7734 4.0503 H 1 JVM 0.0634
|
| 70 |
+
58 H25 -55.8372 20.3526 4.5393 H 1 JVM 0.0582
|
| 71 |
+
59 H26 -58.1353 19.0672 1.0290 H 1 JVM 0.0582
|
| 72 |
+
60 H27 -58.6547 21.4818 0.5453 H 1 JVM 0.0634
|
| 73 |
+
61 H28 -55.8264 17.3870 1.2058 H 1 JVM 0.1050
|
| 74 |
+
62 H29 -55.3400 15.1350 2.6285 H 1 JVM 0.2604
|
| 75 |
+
63 H30 -56.9675 18.0704 5.4536 H 1 JVM 0.0678
|
| 76 |
+
@<TRIPOS>BOND
|
| 77 |
+
1 1 2 1
|
| 78 |
+
2 2 3 1
|
| 79 |
+
3 3 4 ar
|
| 80 |
+
4 3 8 ar
|
| 81 |
+
5 4 5 ar
|
| 82 |
+
6 5 6 ar
|
| 83 |
+
7 6 7 ar
|
| 84 |
+
8 6 9 1
|
| 85 |
+
9 7 8 ar
|
| 86 |
+
10 9 10 ar
|
| 87 |
+
11 9 22 ar
|
| 88 |
+
12 10 11 ar
|
| 89 |
+
13 11 12 ar
|
| 90 |
+
14 12 13 1
|
| 91 |
+
15 12 21 ar
|
| 92 |
+
16 13 14 1
|
| 93 |
+
17 14 15 1
|
| 94 |
+
18 15 16 1
|
| 95 |
+
19 15 20 1
|
| 96 |
+
20 16 17 1
|
| 97 |
+
21 17 18 1
|
| 98 |
+
22 18 19 1
|
| 99 |
+
23 19 20 1
|
| 100 |
+
24 21 22 ar
|
| 101 |
+
25 22 23 1
|
| 102 |
+
26 23 24 ar
|
| 103 |
+
27 23 28 ar
|
| 104 |
+
28 24 25 ar
|
| 105 |
+
29 25 26 ar
|
| 106 |
+
30 26 27 ar
|
| 107 |
+
31 26 29 1
|
| 108 |
+
32 27 28 ar
|
| 109 |
+
33 29 30 2
|
| 110 |
+
34 29 33 1
|
| 111 |
+
35 30 31 1
|
| 112 |
+
36 31 32 1
|
| 113 |
+
37 32 33 2
|
| 114 |
+
38 1 34 1
|
| 115 |
+
39 1 35 1
|
| 116 |
+
40 1 36 1
|
| 117 |
+
41 2 37 1
|
| 118 |
+
42 2 38 1
|
| 119 |
+
43 4 39 1
|
| 120 |
+
44 5 40 1
|
| 121 |
+
45 7 41 1
|
| 122 |
+
46 8 42 1
|
| 123 |
+
47 11 43 1
|
| 124 |
+
48 14 44 1
|
| 125 |
+
49 14 45 1
|
| 126 |
+
50 15 46 1
|
| 127 |
+
51 16 47 1
|
| 128 |
+
52 16 48 1
|
| 129 |
+
53 17 49 1
|
| 130 |
+
54 17 50 1
|
| 131 |
+
55 18 51 1
|
| 132 |
+
56 18 52 1
|
| 133 |
+
57 19 53 1
|
| 134 |
+
58 19 54 1
|
| 135 |
+
59 20 55 1
|
| 136 |
+
60 20 56 1
|
| 137 |
+
61 24 57 1
|
| 138 |
+
62 25 58 1
|
| 139 |
+
63 27 59 1
|
| 140 |
+
64 28 60 1
|
| 141 |
+
65 30 61 1
|
| 142 |
+
66 31 62 1
|
| 143 |
+
67 33 63 1
|
| 144 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 145 |
+
1 JVM 1
|
| 146 |
+
|
6mo2/6mo2_ligand.sdf
ADDED
|
@@ -0,0 +1,134 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
6mo2_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
62 66 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
-56.1450 24.5070 9.2000 N 0 3 0 0 0
|
| 6 |
+
-57.4140 23.9620 8.6600 C 0 0 0 0 0
|
| 7 |
+
-57.5040 24.2340 7.1490 C 0 0 0 0 0
|
| 8 |
+
-58.5030 23.5540 6.4040 C 0 0 0 0 0
|
| 9 |
+
-58.5910 23.6910 5.0100 C 0 0 0 0 0
|
| 10 |
+
-57.6930 24.6230 4.3980 C 0 0 0 0 0
|
| 11 |
+
-56.7060 25.3920 5.1030 C 0 0 0 0 0
|
| 12 |
+
-56.5980 25.2020 6.5630 C 0 0 0 0 0
|
| 13 |
+
-57.8630 24.8420 2.9240 C 0 0 0 0 0
|
| 14 |
+
-58.0350 26.1550 2.5150 N 0 0 0 0 0
|
| 15 |
+
-58.2010 26.5380 1.1610 C 0 0 0 0 0
|
| 16 |
+
-58.1850 25.5690 0.1880 C 0 0 0 0 0
|
| 17 |
+
-58.4180 25.9610 -1.1600 O 0 0 0 0 0
|
| 18 |
+
-58.6950 24.7540 -2.0500 C 0 0 0 0 0
|
| 19 |
+
-57.4610 24.6890 -2.9790 C 0 0 0 0 0
|
| 20 |
+
-56.9500 23.2810 -3.4780 C 0 0 0 0 0
|
| 21 |
+
-55.9090 23.4070 -4.6150 C 0 0 0 0 0
|
| 22 |
+
-56.4450 24.4180 -5.6410 N 0 3 0 0 0
|
| 23 |
+
-56.5850 25.7760 -5.0200 C 0 0 0 0 0
|
| 24 |
+
-57.8200 25.7060 -4.0780 C 0 0 0 0 0
|
| 25 |
+
-58.0150 24.2340 0.5610 N 0 0 0 0 0
|
| 26 |
+
-57.9070 23.8030 1.9500 C 0 0 0 0 0
|
| 27 |
+
-57.6310 22.3050 2.3150 C 0 0 0 0 0
|
| 28 |
+
-56.7910 21.9850 3.4210 C 0 0 0 0 0
|
| 29 |
+
-56.4720 20.6060 3.6980 C 0 0 0 0 0
|
| 30 |
+
-57.0080 19.5520 2.8400 C 0 0 0 0 0
|
| 31 |
+
-57.7820 19.8520 1.6880 C 0 0 0 0 0
|
| 32 |
+
-58.0790 21.2280 1.4280 C 0 0 0 0 0
|
| 33 |
+
-56.5840 18.1320 3.2090 C 0 0 0 0 0
|
| 34 |
+
-56.0080 17.2110 2.2650 C 0 0 0 0 0
|
| 35 |
+
-55.7220 16.0160 3.0010 N 0 0 0 0 0
|
| 36 |
+
-56.0860 16.3040 4.4010 N 0 0 0 0 0
|
| 37 |
+
-56.6140 17.5890 4.5430 C 0 0 0 0 0
|
| 38 |
+
-56.0956 24.3213 10.2017 H 0 0 0 0 0
|
| 39 |
+
-55.3574 24.0598 8.7309 H 0 0 0 0 0
|
| 40 |
+
-56.1122 25.5134 9.0375 H 0 0 0 0 0
|
| 41 |
+
-58.2530 24.4444 9.1613 H 0 0 0 0 0
|
| 42 |
+
-57.4439 22.8862 8.8326 H 0 0 0 0 0
|
| 43 |
+
-59.2150 22.9135 6.9244 H 0 0 0 0 0
|
| 44 |
+
-59.3073 23.1165 4.4226 H 0 0 0 0 0
|
| 45 |
+
-56.0578 26.0931 4.5772 H 0 0 0 0 0
|
| 46 |
+
-55.8789 25.7572 7.1653 H 0 0 0 0 0
|
| 47 |
+
-58.3393 27.5861 0.8956 H 0 0 0 0 0
|
| 48 |
+
-59.6275 24.8536 -2.6055 H 0 0 0 0 0
|
| 49 |
+
-58.8305 23.8376 -1.4756 H 0 0 0 0 0
|
| 50 |
+
-56.5523 24.9321 -2.4283 H 0 0 0 0 0
|
| 51 |
+
-57.8060 22.7259 -3.8617 H 0 0 0 0 0
|
| 52 |
+
-56.4748 22.7752 -2.6375 H 0 0 0 0 0
|
| 53 |
+
-55.7502 22.4383 -5.0888 H 0 0 0 0 0
|
| 54 |
+
-54.9540 23.7475 -4.2148 H 0 0 0 0 0
|
| 55 |
+
-57.3607 24.1065 -5.9648 H 0 0 0 0 0
|
| 56 |
+
-55.7898 24.4769 -6.4205 H 0 0 0 0 0
|
| 57 |
+
-56.7197 26.5421 -5.7836 H 0 0 0 0 0
|
| 58 |
+
-55.6862 26.0459 -4.4655 H 0 0 0 0 0
|
| 59 |
+
-58.0464 26.6833 -3.6518 H 0 0 0 0 0
|
| 60 |
+
-58.7135 25.3995 -4.6218 H 0 0 0 0 0
|
| 61 |
+
-56.3920 22.7778 4.0538 H 0 0 0 0 0
|
| 62 |
+
-55.8336 20.3512 4.5440 H 0 0 0 0 0
|
| 63 |
+
-58.1373 19.0628 1.0254 H 0 0 0 0 0
|
| 64 |
+
-58.6579 21.4832 0.5404 H 0 0 0 0 0
|
| 65 |
+
-55.8262 17.3871 1.2048 H 0 0 0 0 0
|
| 66 |
+
-56.9678 18.0708 5.4545 H 0 0 0 0 0
|
| 67 |
+
1 2 1 0 0 0
|
| 68 |
+
2 3 1 0 0 0
|
| 69 |
+
3 4 4 0 0 0
|
| 70 |
+
3 8 4 0 0 0
|
| 71 |
+
4 5 4 0 0 0
|
| 72 |
+
5 6 4 0 0 0
|
| 73 |
+
6 7 4 0 0 0
|
| 74 |
+
6 9 1 0 0 0
|
| 75 |
+
7 8 4 0 0 0
|
| 76 |
+
9 10 4 0 0 0
|
| 77 |
+
9 22 4 0 0 0
|
| 78 |
+
10 11 4 0 0 0
|
| 79 |
+
11 12 4 0 0 0
|
| 80 |
+
12 13 1 0 0 0
|
| 81 |
+
12 21 4 0 0 0
|
| 82 |
+
13 14 1 0 0 0
|
| 83 |
+
14 15 1 0 0 0
|
| 84 |
+
15 16 1 0 0 0
|
| 85 |
+
15 20 1 0 0 0
|
| 86 |
+
16 17 1 0 0 0
|
| 87 |
+
17 18 1 0 0 0
|
| 88 |
+
18 19 1 0 0 0
|
| 89 |
+
19 20 1 0 0 0
|
| 90 |
+
21 22 4 0 0 0
|
| 91 |
+
22 23 1 0 0 0
|
| 92 |
+
23 24 4 0 0 0
|
| 93 |
+
23 28 4 0 0 0
|
| 94 |
+
24 25 4 0 0 0
|
| 95 |
+
25 26 4 0 0 0
|
| 96 |
+
26 27 4 0 0 0
|
| 97 |
+
26 29 1 0 0 0
|
| 98 |
+
27 28 4 0 0 0
|
| 99 |
+
29 30 4 0 0 0
|
| 100 |
+
29 33 4 0 0 0
|
| 101 |
+
30 31 4 0 0 0
|
| 102 |
+
31 32 4 0 0 0
|
| 103 |
+
32 33 4 0 0 0
|
| 104 |
+
1 34 1 0 0 0
|
| 105 |
+
1 35 1 0 0 0
|
| 106 |
+
1 36 1 0 0 0
|
| 107 |
+
2 37 1 0 0 0
|
| 108 |
+
2 38 1 0 0 0
|
| 109 |
+
4 39 1 0 0 0
|
| 110 |
+
5 40 1 0 0 0
|
| 111 |
+
7 41 1 0 0 0
|
| 112 |
+
8 42 1 0 0 0
|
| 113 |
+
11 43 1 0 0 0
|
| 114 |
+
14 44 1 0 0 0
|
| 115 |
+
14 45 1 0 0 0
|
| 116 |
+
15 46 1 0 0 0
|
| 117 |
+
16 47 1 0 0 0
|
| 118 |
+
16 48 1 0 0 0
|
| 119 |
+
17 49 1 0 0 0
|
| 120 |
+
17 50 1 0 0 0
|
| 121 |
+
18 51 1 0 0 0
|
| 122 |
+
18 52 1 0 0 0
|
| 123 |
+
19 53 1 0 0 0
|
| 124 |
+
19 54 1 0 0 0
|
| 125 |
+
20 55 1 0 0 0
|
| 126 |
+
20 56 1 0 0 0
|
| 127 |
+
24 57 1 0 0 0
|
| 128 |
+
25 58 1 0 0 0
|
| 129 |
+
27 59 1 0 0 0
|
| 130 |
+
28 60 1 0 0 0
|
| 131 |
+
30 61 1 0 0 0
|
| 132 |
+
33 62 1 0 0 0
|
| 133 |
+
M END
|
| 134 |
+
$$$$
|
6mo2/6mo2_protein_alphafold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
6mo2/6mo2_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
6mo2/6mo2_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
6mo2/6mo2_rdkit_ligand.pdb
ADDED
|
@@ -0,0 +1,98 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
COMPND 6mo2_ligand
|
| 2 |
+
HETATM 1 N1 UNL 1 -5.047 6.022 -1.012 1.00 0.00 N1+
|
| 3 |
+
HETATM 2 C1 UNL 1 -4.369 5.490 0.126 1.00 0.00 C
|
| 4 |
+
HETATM 3 C2 UNL 1 -3.917 4.044 -0.101 1.00 0.00 C
|
| 5 |
+
HETATM 4 C3 UNL 1 -3.420 3.669 -1.300 1.00 0.00 C
|
| 6 |
+
HETATM 5 C4 UNL 1 -2.649 2.516 -1.354 1.00 0.00 C
|
| 7 |
+
HETATM 6 C5 UNL 1 -2.402 1.798 -0.225 1.00 0.00 C
|
| 8 |
+
HETATM 7 C6 UNL 1 -2.911 2.167 0.996 1.00 0.00 C
|
| 9 |
+
HETATM 8 C7 UNL 1 -3.697 3.333 1.075 1.00 0.00 C
|
| 10 |
+
HETATM 9 C8 UNL 1 -1.224 0.928 -0.261 1.00 0.00 C
|
| 11 |
+
HETATM 10 N2 UNL 1 -0.105 1.805 -0.469 1.00 0.00 N
|
| 12 |
+
HETATM 11 C9 UNL 1 1.086 1.356 -0.322 1.00 0.00 C
|
| 13 |
+
HETATM 12 C10 UNL 1 1.336 -0.028 0.047 1.00 0.00 C
|
| 14 |
+
HETATM 13 O1 UNL 1 2.643 -0.234 0.159 1.00 0.00 O
|
| 15 |
+
HETATM 14 C11 UNL 1 3.771 -0.507 0.291 1.00 0.00 C
|
| 16 |
+
HETATM 15 C12 UNL 1 5.165 -0.840 0.451 1.00 0.00 C
|
| 17 |
+
HETATM 16 C13 UNL 1 5.723 -1.201 -0.944 1.00 0.00 C
|
| 18 |
+
HETATM 17 C14 UNL 1 6.258 -0.021 -1.696 1.00 0.00 C
|
| 19 |
+
HETATM 18 N3 UNL 1 7.246 0.729 -1.006 1.00 0.00 N1+
|
| 20 |
+
HETATM 19 C15 UNL 1 7.393 0.354 0.350 1.00 0.00 C
|
| 21 |
+
HETATM 20 C16 UNL 1 6.012 0.309 1.004 1.00 0.00 C
|
| 22 |
+
HETATM 21 N4 UNL 1 0.312 -0.790 0.222 1.00 0.00 N
|
| 23 |
+
HETATM 22 C17 UNL 1 -0.981 -0.297 0.051 1.00 0.00 C
|
| 24 |
+
HETATM 23 C18 UNL 1 -2.026 -1.365 0.032 1.00 0.00 C
|
| 25 |
+
HETATM 24 C19 UNL 1 -2.451 -1.903 -1.160 1.00 0.00 C
|
| 26 |
+
HETATM 25 C20 UNL 1 -3.175 -3.094 -1.120 1.00 0.00 C
|
| 27 |
+
HETATM 26 C21 UNL 1 -3.430 -3.693 0.095 1.00 0.00 C
|
| 28 |
+
HETATM 27 C22 UNL 1 -2.997 -3.114 1.255 1.00 0.00 C
|
| 29 |
+
HETATM 28 C23 UNL 1 -2.295 -1.959 1.253 1.00 0.00 C
|
| 30 |
+
HETATM 29 C24 UNL 1 -3.953 -5.046 0.198 1.00 0.00 C
|
| 31 |
+
HETATM 30 C25 UNL 1 -3.647 -6.103 -0.727 1.00 0.00 C
|
| 32 |
+
HETATM 31 N5 UNL 1 -4.256 -7.177 -0.206 1.00 0.00 N
|
| 33 |
+
HETATM 32 N6 UNL 1 -4.878 -6.890 0.891 1.00 0.00 N
|
| 34 |
+
HETATM 33 C26 UNL 1 -4.728 -5.573 1.196 1.00 0.00 C
|
| 35 |
+
HETATM 34 H1 UNL 1 -4.366 6.130 -1.824 1.00 0.00 H
|
| 36 |
+
HETATM 35 H2 UNL 1 -5.258 7.053 -0.751 1.00 0.00 H
|
| 37 |
+
HETATM 36 H3 UNL 1 -5.894 5.556 -1.282 1.00 0.00 H
|
| 38 |
+
HETATM 37 H4 UNL 1 -3.463 6.110 0.319 1.00 0.00 H
|
| 39 |
+
HETATM 38 H5 UNL 1 -5.034 5.514 0.987 1.00 0.00 H
|
| 40 |
+
HETATM 39 H6 UNL 1 -3.672 4.253 -2.178 1.00 0.00 H
|
| 41 |
+
HETATM 40 H7 UNL 1 -2.292 2.190 -2.319 1.00 0.00 H
|
| 42 |
+
HETATM 41 H8 UNL 1 -2.721 1.621 1.860 1.00 0.00 H
|
| 43 |
+
HETATM 42 H9 UNL 1 -4.085 3.669 2.015 1.00 0.00 H
|
| 44 |
+
HETATM 43 H10 UNL 1 2.026 1.964 -0.406 1.00 0.00 H
|
| 45 |
+
HETATM 44 H11 UNL 1 4.163 0.783 -0.189 1.00 0.00 H
|
| 46 |
+
HETATM 45 H12 UNL 1 3.818 0.212 1.482 1.00 0.00 H
|
| 47 |
+
HETATM 46 H13 UNL 1 5.385 -1.682 1.101 1.00 0.00 H
|
| 48 |
+
HETATM 47 H14 UNL 1 4.876 -1.607 -1.544 1.00 0.00 H
|
| 49 |
+
HETATM 48 H15 UNL 1 6.482 -1.947 -0.785 1.00 0.00 H
|
| 50 |
+
HETATM 49 H16 UNL 1 6.821 -0.487 -2.602 1.00 0.00 H
|
| 51 |
+
HETATM 50 H17 UNL 1 5.501 0.638 -2.189 1.00 0.00 H
|
| 52 |
+
HETATM 51 H18 UNL 1 8.201 0.668 -1.454 1.00 0.00 H
|
| 53 |
+
HETATM 52 H19 UNL 1 6.996 1.748 -1.019 1.00 0.00 H
|
| 54 |
+
HETATM 53 H20 UNL 1 7.983 1.122 0.901 1.00 0.00 H
|
| 55 |
+
HETATM 54 H21 UNL 1 7.920 -0.619 0.501 1.00 0.00 H
|
| 56 |
+
HETATM 55 H22 UNL 1 6.088 0.266 2.113 1.00 0.00 H
|
| 57 |
+
HETATM 56 H23 UNL 1 5.515 1.287 0.747 1.00 0.00 H
|
| 58 |
+
HETATM 57 H24 UNL 1 -2.258 -1.367 -2.068 1.00 0.00 H
|
| 59 |
+
HETATM 58 H25 UNL 1 -3.516 -3.503 -2.018 1.00 0.00 H
|
| 60 |
+
HETATM 59 H26 UNL 1 -3.238 -3.619 2.191 1.00 0.00 H
|
| 61 |
+
HETATM 60 H27 UNL 1 -1.964 -1.481 2.137 1.00 0.00 H
|
| 62 |
+
HETATM 61 H28 UNL 1 -3.083 -6.026 -1.609 1.00 0.00 H
|
| 63 |
+
HETATM 62 H29 UNL 1 -4.206 -8.109 -0.633 1.00 0.00 H
|
| 64 |
+
HETATM 63 H30 UNL 1 -5.112 -5.020 2.036 1.00 0.00 H
|
| 65 |
+
CONECT 1 2 34 35 36
|
| 66 |
+
CONECT 2 3 37 38
|
| 67 |
+
CONECT 3 4 4 8
|
| 68 |
+
CONECT 4 5 39
|
| 69 |
+
CONECT 5 6 6 40
|
| 70 |
+
CONECT 6 7 9
|
| 71 |
+
CONECT 7 8 8 41
|
| 72 |
+
CONECT 8 42
|
| 73 |
+
CONECT 9 10 10 22
|
| 74 |
+
CONECT 10 11
|
| 75 |
+
CONECT 11 12 12 43
|
| 76 |
+
CONECT 12 13 21
|
| 77 |
+
CONECT 13 14
|
| 78 |
+
CONECT 14 15 44 45
|
| 79 |
+
CONECT 15 16 20 46
|
| 80 |
+
CONECT 16 17 47 48
|
| 81 |
+
CONECT 17 18 49 50
|
| 82 |
+
CONECT 18 19 51 52
|
| 83 |
+
CONECT 19 20 53 54
|
| 84 |
+
CONECT 20 55 56
|
| 85 |
+
CONECT 21 22 22
|
| 86 |
+
CONECT 22 23
|
| 87 |
+
CONECT 23 24 24 28
|
| 88 |
+
CONECT 24 25 57
|
| 89 |
+
CONECT 25 26 26 58
|
| 90 |
+
CONECT 26 27 29
|
| 91 |
+
CONECT 27 28 28 59
|
| 92 |
+
CONECT 28 60
|
| 93 |
+
CONECT 29 30 30 33
|
| 94 |
+
CONECT 30 31 61
|
| 95 |
+
CONECT 31 32 62
|
| 96 |
+
CONECT 32 33 33
|
| 97 |
+
CONECT 33 63
|
| 98 |
+
END
|
6mo7/6mo7_ligand.mol2
ADDED
|
@@ -0,0 +1,122 @@
|
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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 Aug 2 16:14:58 2021
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
6mo7_ligand
|
| 7 |
+
52 54 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 C01 31.8200 11.0630 78.9560 C.ar 1 JWA -0.0445
|
| 14 |
+
2 C02 32.3810 10.0800 78.1410 C.ar 1 JWA -0.0437
|
| 15 |
+
3 C03 33.7600 9.8530 78.1650 C.ar 1 JWA -0.0710
|
| 16 |
+
4 C04 34.5700 10.6260 79.0010 C.ar 1 JWA -0.0652
|
| 17 |
+
5 C05 34.0250 11.6180 79.8380 C.ar 1 JWA -0.0256
|
| 18 |
+
6 C06 32.6300 11.8270 79.8040 C.ar 1 JWA 0.1028
|
| 19 |
+
7 C07 31.5060 9.3120 77.2860 C.2 1 JWA 0.0187
|
| 20 |
+
8 S08 31.7870 13.0340 80.8210 S.o2 1 JWA 0.0646
|
| 21 |
+
9 O09 32.1590 12.7340 82.1880 O.2 1 JWA -0.1514
|
| 22 |
+
10 O10 30.3880 13.0180 80.4290 O.2 1 JWA -0.1514
|
| 23 |
+
11 C11 34.9840 12.3890 80.7050 C.3 1 JWA -0.0321
|
| 24 |
+
12 N12 32.4650 14.4980 80.3110 N.am 1 JWA -0.2453
|
| 25 |
+
13 C13 31.9320 15.1900 79.1230 C.3 1 JWA 0.0377
|
| 26 |
+
14 C14 31.1970 16.4420 79.5970 C.3 1 JWA -0.0333
|
| 27 |
+
15 C15 32.3530 17.3570 79.9870 C.3 1 JWA -0.0513
|
| 28 |
+
16 C16 33.4440 17.0830 78.9580 C.3 1 JWA -0.0513
|
| 29 |
+
17 C17 33.0910 15.7480 78.3060 C.3 1 JWA -0.0333
|
| 30 |
+
18 C18 31.6480 9.1860 75.9250 C.2 1 JWA 0.1693
|
| 31 |
+
19 O19 30.6390 8.3980 75.4520 O.3 1 JWA -0.1726
|
| 32 |
+
20 N20 29.8200 8.0030 76.5200 N.2 1 JWA -0.1680
|
| 33 |
+
21 C21 30.3510 8.5600 77.6120 C.2 1 JWA 0.0222
|
| 34 |
+
22 C22 29.7500 8.3760 78.9570 C.3 1 JWA -0.0272
|
| 35 |
+
23 C23 32.6360 9.6840 74.9360 C.3 1 JWA 0.1068
|
| 36 |
+
24 N24 33.6170 8.6300 74.6650 N.am 1 JWA -0.2696
|
| 37 |
+
25 C25 33.3860 7.6410 73.7140 C.2 1 JWA 0.1753
|
| 38 |
+
26 O26 32.3730 7.5540 73.0310 O.2 1 JWA -0.3972
|
| 39 |
+
27 C27 34.5070 6.6440 73.5520 C.3 1 JWA 0.0258
|
| 40 |
+
28 H1 30.7502 11.2363 78.9325 H 1 JWA 0.0560
|
| 41 |
+
29 H2 34.1977 9.0832 77.5398 H 1 JWA 0.0541
|
| 42 |
+
30 H3 35.6409 10.4582 79.0051 H 1 JWA 0.0542
|
| 43 |
+
31 H4 36.0074 12.0237 80.5344 H 1 JWA 0.0381
|
| 44 |
+
32 H5 34.7162 12.2487 81.7626 H 1 JWA 0.0381
|
| 45 |
+
33 H6 34.9293 13.4580 80.4515 H 1 JWA 0.0381
|
| 46 |
+
34 H7 33.2303 14.8955 80.8173 H 1 JWA 0.1674
|
| 47 |
+
35 H8 31.2880 14.5247 78.5292 H 1 JWA 0.0511
|
| 48 |
+
36 H9 30.5508 16.2239 80.4600 H 1 JWA 0.0283
|
| 49 |
+
37 H10 30.5938 16.8818 78.7891 H 1 JWA 0.0283
|
| 50 |
+
38 H11 32.7093 17.1181 80.9999 H 1 JWA 0.0266
|
| 51 |
+
39 H12 32.0411 18.4111 79.9471 H 1 JWA 0.0266
|
| 52 |
+
40 H13 34.4253 17.0187 79.4509 H 1 JWA 0.0266
|
| 53 |
+
41 H14 33.4648 17.8823 78.2026 H 1 JWA 0.0266
|
| 54 |
+
42 H15 32.7862 15.8997 77.2600 H 1 JWA 0.0283
|
| 55 |
+
43 H16 33.9513 15.0634 78.3416 H 1 JWA 0.0283
|
| 56 |
+
44 H17 28.8584 7.7368 78.8759 H 1 JWA 0.0378
|
| 57 |
+
45 H18 29.4629 9.3553 79.3674 H 1 JWA 0.0378
|
| 58 |
+
46 H19 30.4833 7.8994 79.6242 H 1 JWA 0.0378
|
| 59 |
+
47 H20 33.1487 10.5688 75.3412 H 1 JWA 0.0759
|
| 60 |
+
48 H21 32.1192 9.9546 74.0034 H 1 JWA 0.0759
|
| 61 |
+
49 H22 34.4757 8.6212 75.1774 H 1 JWA 0.1885
|
| 62 |
+
50 H23 34.2334 5.9064 72.7831 H 1 JWA 0.0467
|
| 63 |
+
51 H24 34.6810 6.1293 74.5084 H 1 JWA 0.0467
|
| 64 |
+
52 H25 35.4237 7.1694 73.2463 H 1 JWA 0.0467
|
| 65 |
+
@<TRIPOS>BOND
|
| 66 |
+
1 1 2 ar
|
| 67 |
+
2 1 6 ar
|
| 68 |
+
3 2 3 ar
|
| 69 |
+
4 2 7 1
|
| 70 |
+
5 3 4 ar
|
| 71 |
+
6 4 5 ar
|
| 72 |
+
7 5 6 ar
|
| 73 |
+
8 5 11 1
|
| 74 |
+
9 6 8 1
|
| 75 |
+
10 7 18 2
|
| 76 |
+
11 7 21 1
|
| 77 |
+
12 8 9 2
|
| 78 |
+
13 8 10 2
|
| 79 |
+
14 8 12 am
|
| 80 |
+
15 12 13 1
|
| 81 |
+
16 13 14 1
|
| 82 |
+
17 13 17 1
|
| 83 |
+
18 14 15 1
|
| 84 |
+
19 15 16 1
|
| 85 |
+
20 16 17 1
|
| 86 |
+
21 18 19 1
|
| 87 |
+
22 18 23 1
|
| 88 |
+
23 19 20 1
|
| 89 |
+
24 20 21 2
|
| 90 |
+
25 21 22 1
|
| 91 |
+
26 23 24 1
|
| 92 |
+
27 24 25 am
|
| 93 |
+
28 25 26 2
|
| 94 |
+
29 25 27 1
|
| 95 |
+
30 1 28 1
|
| 96 |
+
31 3 29 1
|
| 97 |
+
32 4 30 1
|
| 98 |
+
33 11 31 1
|
| 99 |
+
34 11 32 1
|
| 100 |
+
35 11 33 1
|
| 101 |
+
36 12 34 1
|
| 102 |
+
37 13 35 1
|
| 103 |
+
38 14 36 1
|
| 104 |
+
39 14 37 1
|
| 105 |
+
40 15 38 1
|
| 106 |
+
41 15 39 1
|
| 107 |
+
42 16 40 1
|
| 108 |
+
43 16 41 1
|
| 109 |
+
44 17 42 1
|
| 110 |
+
45 17 43 1
|
| 111 |
+
46 22 44 1
|
| 112 |
+
47 22 45 1
|
| 113 |
+
48 22 46 1
|
| 114 |
+
49 23 47 1
|
| 115 |
+
50 23 48 1
|
| 116 |
+
51 24 49 1
|
| 117 |
+
52 27 50 1
|
| 118 |
+
53 27 51 1
|
| 119 |
+
54 27 52 1
|
| 120 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 121 |
+
1 JWA 1
|
| 122 |
+
|
6mo7/6mo7_ligand.sdf
ADDED
|
@@ -0,0 +1,112 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
6mo7_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
52 54 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
31.8200 11.0630 78.9560 C 0 0 0 0 0
|
| 6 |
+
32.3810 10.0800 78.1410 C 0 0 0 0 0
|
| 7 |
+
33.7600 9.8530 78.1650 C 0 0 0 0 0
|
| 8 |
+
34.5700 10.6260 79.0010 C 0 0 0 0 0
|
| 9 |
+
34.0250 11.6180 79.8380 C 0 0 0 0 0
|
| 10 |
+
32.6300 11.8270 79.8040 C 0 0 0 0 0
|
| 11 |
+
31.5060 9.3120 77.2860 C 0 0 0 0 0
|
| 12 |
+
31.7870 13.0340 80.8210 S 0 0 0 0 0
|
| 13 |
+
32.1590 12.7340 82.1880 O 0 0 0 0 0
|
| 14 |
+
30.3880 13.0180 80.4290 O 0 0 0 0 0
|
| 15 |
+
34.9840 12.3890 80.7050 C 0 0 0 0 0
|
| 16 |
+
32.4650 14.4980 80.3110 N 0 0 0 0 0
|
| 17 |
+
31.9320 15.1900 79.1230 C 0 0 0 0 0
|
| 18 |
+
31.1970 16.4420 79.5970 C 0 0 0 0 0
|
| 19 |
+
32.3530 17.3570 79.9870 C 0 0 0 0 0
|
| 20 |
+
33.4440 17.0830 78.9580 C 0 0 0 0 0
|
| 21 |
+
33.0910 15.7480 78.3060 C 0 0 0 0 0
|
| 22 |
+
31.6480 9.1860 75.9250 C 0 0 0 0 0
|
| 23 |
+
30.6390 8.3980 75.4520 O 0 0 0 0 0
|
| 24 |
+
29.8200 8.0030 76.5200 N 0 0 0 0 0
|
| 25 |
+
30.3510 8.5600 77.6120 C 0 0 0 0 0
|
| 26 |
+
29.7500 8.3760 78.9570 C 0 0 0 0 0
|
| 27 |
+
32.6360 9.6840 74.9360 C 0 0 0 0 0
|
| 28 |
+
33.6170 8.6300 74.6650 N 0 0 0 0 0
|
| 29 |
+
33.3860 7.6410 73.7140 C 0 0 0 0 0
|
| 30 |
+
32.3730 7.5540 73.0310 O 0 0 0 0 0
|
| 31 |
+
34.5070 6.6440 73.5520 C 0 0 0 0 0
|
| 32 |
+
30.7443 11.2373 78.9324 H 0 0 0 0 0
|
| 33 |
+
34.2002 9.0789 77.5364 H 0 0 0 0 0
|
| 34 |
+
35.6469 10.4573 79.0051 H 0 0 0 0 0
|
| 35 |
+
35.5051 11.7001 81.3698 H 0 0 0 0 0
|
| 36 |
+
35.7080 12.9048 80.0742 H 0 0 0 0 0
|
| 37 |
+
34.4309 13.1185 81.2967 H 0 0 0 0 0
|
| 38 |
+
33.2456 14.9035 80.8274 H 0 0 0 0 0
|
| 39 |
+
31.3099 14.4942 78.5600 H 0 0 0 0 0
|
| 40 |
+
30.5013 16.2517 80.4143 H 0 0 0 0 0
|
| 41 |
+
30.5419 16.8718 78.8393 H 0 0 0 0 0
|
| 42 |
+
32.6982 17.1587 81.0017 H 0 0 0 0 0
|
| 43 |
+
32.0540 18.4052 79.9868 H 0 0 0 0 0
|
| 44 |
+
34.4262 17.0423 79.4288 H 0 0 0 0 0
|
| 45 |
+
33.4938 17.8807 78.2169 H 0 0 0 0 0
|
| 46 |
+
32.8168 15.8750 77.2587 H 0 0 0 0 0
|
| 47 |
+
33.9422 15.0672 78.3035 H 0 0 0 0 0
|
| 48 |
+
30.4776 7.9038 79.6171 H 0 0 0 0 0
|
| 49 |
+
29.4660 9.3471 79.3626 H 0 0 0 0 0
|
| 50 |
+
28.8667 7.7425 78.8753 H 0 0 0 0 0
|
| 51 |
+
33.1429 10.5626 75.3350 H 0 0 0 0 0
|
| 52 |
+
32.1250 9.9553 74.0122 H 0 0 0 0 0
|
| 53 |
+
34.4929 8.6210 75.1876 H 0 0 0 0 0
|
| 54 |
+
34.1347 5.6424 73.7672 H 0 0 0 0 0
|
| 55 |
+
34.8804 6.6822 72.5287 H 0 0 0 0 0
|
| 56 |
+
35.3129 6.8898 74.2436 H 0 0 0 0 0
|
| 57 |
+
1 2 4 0 0 0
|
| 58 |
+
1 6 4 0 0 0
|
| 59 |
+
2 3 4 0 0 0
|
| 60 |
+
2 7 1 0 0 0
|
| 61 |
+
3 4 4 0 0 0
|
| 62 |
+
4 5 4 0 0 0
|
| 63 |
+
5 6 4 0 0 0
|
| 64 |
+
5 11 1 0 0 0
|
| 65 |
+
6 8 1 0 0 0
|
| 66 |
+
7 18 4 0 0 0
|
| 67 |
+
7 21 4 0 0 0
|
| 68 |
+
8 9 2 0 0 0
|
| 69 |
+
8 10 2 0 0 0
|
| 70 |
+
8 12 1 0 0 0
|
| 71 |
+
12 13 1 0 0 0
|
| 72 |
+
13 14 1 0 0 0
|
| 73 |
+
13 17 1 0 0 0
|
| 74 |
+
14 15 1 0 0 0
|
| 75 |
+
15 16 1 0 0 0
|
| 76 |
+
16 17 1 0 0 0
|
| 77 |
+
18 19 4 0 0 0
|
| 78 |
+
18 23 1 0 0 0
|
| 79 |
+
19 20 4 0 0 0
|
| 80 |
+
20 21 4 0 0 0
|
| 81 |
+
21 22 1 0 0 0
|
| 82 |
+
23 24 1 0 0 0
|
| 83 |
+
24 25 1 0 0 0
|
| 84 |
+
25 26 2 0 0 0
|
| 85 |
+
25 27 1 0 0 0
|
| 86 |
+
1 28 1 0 0 0
|
| 87 |
+
3 29 1 0 0 0
|
| 88 |
+
4 30 1 0 0 0
|
| 89 |
+
11 31 1 0 0 0
|
| 90 |
+
11 32 1 0 0 0
|
| 91 |
+
11 33 1 0 0 0
|
| 92 |
+
12 34 1 0 0 0
|
| 93 |
+
13 35 1 0 0 0
|
| 94 |
+
14 36 1 0 0 0
|
| 95 |
+
14 37 1 0 0 0
|
| 96 |
+
15 38 1 0 0 0
|
| 97 |
+
15 39 1 0 0 0
|
| 98 |
+
16 40 1 0 0 0
|
| 99 |
+
16 41 1 0 0 0
|
| 100 |
+
17 42 1 0 0 0
|
| 101 |
+
17 43 1 0 0 0
|
| 102 |
+
22 44 1 0 0 0
|
| 103 |
+
22 45 1 0 0 0
|
| 104 |
+
22 46 1 0 0 0
|
| 105 |
+
23 47 1 0 0 0
|
| 106 |
+
23 48 1 0 0 0
|
| 107 |
+
24 49 1 0 0 0
|
| 108 |
+
27 50 1 0 0 0
|
| 109 |
+
27 51 1 0 0 0
|
| 110 |
+
27 52 1 0 0 0
|
| 111 |
+
M END
|
| 112 |
+
$$$$
|
6mo7/6mo7_protein_alphafold_aligned_tr_fix.pdb
ADDED
|
@@ -0,0 +1,959 @@
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|
| 1 |
+
ATOM 1 C ARG A 1 45.380 -3.959 53.802 1.00 89.79 C
|
| 2 |
+
ATOM 2 CA ARG A 1 45.551 -5.473 53.740 1.00 89.79 C
|
| 3 |
+
ATOM 3 CB ARG A 1 44.243 -6.131 53.295 1.00 89.79 C
|
| 4 |
+
ATOM 4 CD ARG A 1 42.510 -6.437 51.493 1.00 89.79 C
|
| 5 |
+
ATOM 5 CG ARG A 1 43.785 -5.715 51.906 1.00 89.79 C
|
| 6 |
+
ATOM 6 CZ ARG A 1 40.885 -6.364 49.631 1.00 89.79 C
|
| 7 |
+
ATOM 7 N ARG A 1 45.981 -6.006 55.029 1.00 89.79 N
|
| 8 |
+
ATOM 8 NE ARG A 1 42.020 -5.968 50.201 1.00 89.79 N
|
| 9 |
+
ATOM 9 NH1 ARG A 1 40.097 -7.247 50.232 1.00 89.79 N
|
| 10 |
+
ATOM 10 NH2 ARG A 1 40.535 -5.872 48.451 1.00 89.79 N
|
| 11 |
+
ATOM 11 O ARG A 1 44.799 -3.433 54.754 1.00 89.79 O
|
| 12 |
+
ATOM 12 C VAL A 2 45.257 -1.478 51.472 1.00 94.24 C
|
| 13 |
+
ATOM 13 CA VAL A 2 45.937 -1.908 52.770 1.00 94.24 C
|
| 14 |
+
ATOM 14 CB VAL A 2 47.326 -1.243 52.888 1.00 94.24 C
|
| 15 |
+
ATOM 15 CG1 VAL A 2 47.201 0.280 52.865 1.00 94.24 C
|
| 16 |
+
ATOM 16 CG2 VAL A 2 48.032 -1.705 54.163 1.00 94.24 C
|
| 17 |
+
ATOM 17 N VAL A 2 46.033 -3.362 52.820 1.00 94.24 N
|
| 18 |
+
ATOM 18 O VAL A 2 45.662 -1.896 50.384 1.00 94.24 O
|
| 19 |
+
ATOM 19 C THR A 3 43.490 1.288 50.360 1.00 98.11 C
|
| 20 |
+
ATOM 20 CA THR A 3 43.474 -0.238 50.391 1.00 98.11 C
|
| 21 |
+
ATOM 21 CB THR A 3 42.019 -0.739 50.377 1.00 98.11 C
|
| 22 |
+
ATOM 22 CG2 THR A 3 41.952 -2.243 50.625 1.00 98.11 C
|
| 23 |
+
ATOM 23 N THR A 3 44.195 -0.739 51.556 1.00 98.11 N
|
| 24 |
+
ATOM 24 O THR A 3 43.846 1.931 51.350 1.00 98.11 O
|
| 25 |
+
ATOM 25 OG1 THR A 3 41.278 -0.064 51.401 1.00 98.11 O
|
| 26 |
+
ATOM 26 C ASN A 4 42.024 3.863 50.061 1.00 98.47 C
|
| 27 |
+
ATOM 27 CA ASN A 4 43.038 3.272 49.086 1.00 98.47 C
|
| 28 |
+
ATOM 28 CB ASN A 4 42.680 3.657 47.649 1.00 98.47 C
|
| 29 |
+
ATOM 29 CG ASN A 4 41.361 3.062 47.196 1.00 98.47 C
|
| 30 |
+
ATOM 30 N ASN A 4 43.127 1.822 49.219 1.00 98.47 N
|
| 31 |
+
ATOM 31 ND2 ASN A 4 40.837 3.562 46.083 1.00 98.47 N
|
| 32 |
+
ATOM 32 O ASN A 4 42.255 4.930 50.633 1.00 98.47 O
|
| 33 |
+
ATOM 33 OD1 ASN A 4 40.819 2.162 47.841 1.00 98.47 O
|
| 34 |
+
ATOM 34 C GLN A 5 40.377 3.593 52.687 1.00 98.48 C
|
| 35 |
+
ATOM 35 CA GLN A 5 39.889 3.676 51.243 1.00 98.48 C
|
| 36 |
+
ATOM 36 CB GLN A 5 38.586 2.893 51.083 1.00 98.48 C
|
| 37 |
+
ATOM 37 CD GLN A 5 36.486 2.527 49.717 1.00 98.48 C
|
| 38 |
+
ATOM 38 CG GLN A 5 37.864 3.160 49.769 1.00 98.48 C
|
| 39 |
+
ATOM 39 N GLN A 5 40.901 3.182 50.316 1.00 98.48 N
|
| 40 |
+
ATOM 40 NE2 GLN A 5 35.704 2.893 48.707 1.00 98.48 N
|
| 41 |
+
ATOM 41 O GLN A 5 40.197 4.533 53.464 1.00 98.48 O
|
| 42 |
+
ATOM 42 OE1 GLN A 5 36.128 1.715 50.576 1.00 98.48 O
|
| 43 |
+
ATOM 43 C LEU A 6 42.620 3.433 54.660 1.00 98.56 C
|
| 44 |
+
ATOM 44 CA LEU A 6 41.533 2.398 54.393 1.00 98.56 C
|
| 45 |
+
ATOM 45 CB LEU A 6 42.089 0.988 54.612 1.00 98.56 C
|
| 46 |
+
ATOM 46 CD1 LEU A 6 41.749 -1.493 54.729 1.00 98.56 C
|
| 47 |
+
ATOM 47 CD2 LEU A 6 40.243 0.040 56.026 1.00 98.56 C
|
| 48 |
+
ATOM 48 CG LEU A 6 41.058 -0.133 54.748 1.00 98.56 C
|
| 49 |
+
ATOM 49 N LEU A 6 41.005 2.534 53.041 1.00 98.56 N
|
| 50 |
+
ATOM 50 O LEU A 6 42.695 3.993 55.757 1.00 98.56 O
|
| 51 |
+
ATOM 51 C GLN A 7 43.758 6.124 53.973 1.00 98.41 C
|
| 52 |
+
ATOM 52 CA GLN A 7 44.407 4.753 53.796 1.00 98.41 C
|
| 53 |
+
ATOM 53 CB GLN A 7 45.337 4.765 52.582 1.00 98.41 C
|
| 54 |
+
ATOM 54 CD GLN A 7 47.515 5.570 51.576 1.00 98.41 C
|
| 55 |
+
ATOM 55 CG GLN A 7 46.576 5.632 52.765 1.00 98.41 C
|
| 56 |
+
ATOM 56 N GLN A 7 43.399 3.708 53.659 1.00 98.41 N
|
| 57 |
+
ATOM 57 NE2 GLN A 7 48.741 5.114 51.812 1.00 98.41 N
|
| 58 |
+
ATOM 58 O GLN A 7 44.206 6.926 54.795 1.00 98.41 O
|
| 59 |
+
ATOM 59 OE1 GLN A 7 47.143 5.929 50.453 1.00 98.41 O
|
| 60 |
+
ATOM 60 C TYR A 8 41.395 7.792 54.723 1.00 98.72 C
|
| 61 |
+
ATOM 61 CA TYR A 8 42.021 7.660 53.340 1.00 98.72 C
|
| 62 |
+
ATOM 62 CB TYR A 8 40.936 7.759 52.264 1.00 98.72 C
|
| 63 |
+
ATOM 63 CD1 TYR A 8 39.060 9.282 53.001 1.00 98.72 C
|
| 64 |
+
ATOM 64 CD2 TYR A 8 40.689 10.145 51.482 1.00 98.72 C
|
| 65 |
+
ATOM 65 CE1 TYR A 8 38.393 10.501 52.989 1.00 98.72 C
|
| 66 |
+
ATOM 66 CE2 TYR A 8 40.029 11.369 51.462 1.00 98.72 C
|
| 67 |
+
ATOM 67 CG TYR A 8 40.217 9.085 52.249 1.00 98.72 C
|
| 68 |
+
ATOM 68 CZ TYR A 8 38.884 11.538 52.219 1.00 98.72 C
|
| 69 |
+
ATOM 69 N TYR A 8 42.752 6.402 53.216 1.00 98.72 N
|
| 70 |
+
ATOM 70 O TYR A 8 41.476 8.851 55.350 1.00 98.72 O
|
| 71 |
+
ATOM 71 OH TYR A 8 38.227 12.748 52.202 1.00 98.72 O
|
| 72 |
+
ATOM 72 C LEU A 9 41.258 7.004 57.597 1.00 98.72 C
|
| 73 |
+
ATOM 73 CA LEU A 9 40.201 6.720 56.534 1.00 98.72 C
|
| 74 |
+
ATOM 74 CB LEU A 9 39.519 5.379 56.822 1.00 98.72 C
|
| 75 |
+
ATOM 75 CD1 LEU A 9 37.805 3.647 56.231 1.00 98.72 C
|
| 76 |
+
ATOM 76 CD2 LEU A 9 37.109 6.034 56.570 1.00 98.72 C
|
| 77 |
+
ATOM 77 CG LEU A 9 38.214 5.107 56.073 1.00 98.72 C
|
| 78 |
+
ATOM 78 N LEU A 9 40.792 6.716 55.201 1.00 98.72 N
|
| 79 |
+
ATOM 79 O LEU A 9 41.014 7.772 58.530 1.00 98.72 O
|
| 80 |
+
ATOM 80 C HIS A 10 44.075 8.116 58.326 1.00 98.45 C
|
| 81 |
+
ATOM 81 CA HIS A 10 43.485 6.713 58.434 1.00 98.45 C
|
| 82 |
+
ATOM 82 CB HIS A 10 44.580 5.666 58.223 1.00 98.45 C
|
| 83 |
+
ATOM 83 CD2 HIS A 10 45.637 6.159 60.540 1.00 98.45 C
|
| 84 |
+
ATOM 84 CE1 HIS A 10 47.645 5.375 60.140 1.00 98.45 C
|
| 85 |
+
ATOM 85 CG HIS A 10 45.650 5.698 59.268 1.00 98.45 C
|
| 86 |
+
ATOM 86 N HIS A 10 42.403 6.521 57.476 1.00 98.45 N
|
| 87 |
+
ATOM 87 ND1 HIS A 10 46.922 5.213 59.046 1.00 98.45 N
|
| 88 |
+
ATOM 88 NE2 HIS A 10 46.889 5.947 61.063 1.00 98.45 N
|
| 89 |
+
ATOM 89 O HIS A 10 44.112 8.857 59.311 1.00 98.45 O
|
| 90 |
+
ATOM 90 C LYS A 11 44.365 10.962 56.908 1.00 98.26 C
|
| 91 |
+
ATOM 91 CA LYS A 11 45.214 9.694 56.941 1.00 98.26 C
|
| 92 |
+
ATOM 92 CB LYS A 11 46.022 9.572 55.649 1.00 98.26 C
|
| 93 |
+
ATOM 93 CD LYS A 11 48.010 8.566 54.476 1.00 98.26 C
|
| 94 |
+
ATOM 94 CE LYS A 11 49.132 7.541 54.559 1.00 98.26 C
|
| 95 |
+
ATOM 95 CG LYS A 11 47.088 8.487 55.687 1.00 98.26 C
|
| 96 |
+
ATOM 96 N LYS A 11 44.384 8.511 57.141 1.00 98.26 N
|
| 97 |
+
ATOM 97 NZ LYS A 11 50.022 7.595 53.361 1.00 98.26 N
|
| 98 |
+
ATOM 98 O LYS A 11 44.863 12.057 57.176 1.00 98.26 O
|
| 99 |
+
ATOM 99 C VAL A 12 41.217 12.030 57.499 1.00 98.68 C
|
| 100 |
+
ATOM 100 CA VAL A 12 42.281 12.011 56.404 1.00 98.68 C
|
| 101 |
+
ATOM 101 CB VAL A 12 41.613 12.064 55.012 1.00 98.68 C
|
| 102 |
+
ATOM 102 CG1 VAL A 12 40.723 13.299 54.888 1.00 98.68 C
|
| 103 |
+
ATOM 103 CG2 VAL A 12 42.672 12.052 53.911 1.00 98.68 C
|
| 104 |
+
ATOM 104 N VAL A 12 43.119 10.825 56.551 1.00 98.68 N
|
| 105 |
+
ATOM 105 O VAL A 12 41.220 12.913 58.360 1.00 98.68 O
|
| 106 |
+
ATOM 106 C VAL A 13 39.743 10.943 59.923 1.00 98.82 C
|
| 107 |
+
ATOM 107 CA VAL A 13 39.243 11.014 58.483 1.00 98.82 C
|
| 108 |
+
ATOM 108 CB VAL A 13 38.285 9.836 58.192 1.00 98.82 C
|
| 109 |
+
ATOM 109 CG1 VAL A 13 37.119 9.832 59.178 1.00 98.82 C
|
| 110 |
+
ATOM 110 CG2 VAL A 13 37.773 9.909 56.754 1.00 98.82 C
|
| 111 |
+
ATOM 111 N VAL A 13 40.378 11.022 57.565 1.00 98.82 N
|
| 112 |
+
ATOM 112 O VAL A 13 39.453 11.827 60.733 1.00 98.82 O
|
| 113 |
+
ATOM 113 C MET A 14 41.835 10.928 62.053 1.00 98.81 C
|
| 114 |
+
ATOM 114 CA MET A 14 41.024 9.721 61.594 1.00 98.81 C
|
| 115 |
+
ATOM 115 CB MET A 14 41.884 8.458 61.660 1.00 98.81 C
|
| 116 |
+
ATOM 116 CE MET A 14 40.543 6.588 64.097 1.00 98.81 C
|
| 117 |
+
ATOM 117 CG MET A 14 42.535 8.228 63.013 1.00 98.81 C
|
| 118 |
+
ATOM 118 N MET A 14 40.509 9.923 60.242 1.00 98.81 N
|
| 119 |
+
ATOM 119 O MET A 14 41.659 11.409 63.174 1.00 98.81 O
|
| 120 |
+
ATOM 120 SD MET A 14 41.316 8.205 64.385 1.00 98.81 S
|
| 121 |
+
ATOM 121 C LYS A 15 42.648 13.834 61.878 1.00 98.66 C
|
| 122 |
+
ATOM 122 CA LYS A 15 43.502 12.609 61.566 1.00 98.66 C
|
| 123 |
+
ATOM 123 CB LYS A 15 44.486 12.929 60.439 1.00 98.66 C
|
| 124 |
+
ATOM 124 CD LYS A 15 46.584 14.115 59.712 1.00 98.66 C
|
| 125 |
+
ATOM 125 CE LYS A 15 47.627 15.163 60.074 1.00 98.66 C
|
| 126 |
+
ATOM 126 CG LYS A 15 45.546 13.953 60.816 1.00 98.66 C
|
| 127 |
+
ATOM 127 N LYS A 15 42.670 11.463 61.210 1.00 98.66 N
|
| 128 |
+
ATOM 128 NZ LYS A 15 48.632 15.344 58.984 1.00 98.66 N
|
| 129 |
+
ATOM 129 O LYS A 15 42.895 14.536 62.860 1.00 98.66 O
|
| 130 |
+
ATOM 130 C ALA A 16 40.028 15.113 62.572 1.00 98.65 C
|
| 131 |
+
ATOM 131 CA ALA A 16 40.774 15.223 61.246 1.00 98.65 C
|
| 132 |
+
ATOM 132 CB ALA A 16 39.783 15.333 60.090 1.00 98.65 C
|
| 133 |
+
ATOM 133 N ALA A 16 41.664 14.082 61.047 1.00 98.65 N
|
| 134 |
+
ATOM 134 O ALA A 16 39.988 16.071 63.350 1.00 98.65 O
|
| 135 |
+
ATOM 135 C LEU A 17 39.632 13.844 65.314 1.00 98.82 C
|
| 136 |
+
ATOM 136 CA LEU A 17 38.715 13.775 64.097 1.00 98.82 C
|
| 137 |
+
ATOM 137 CB LEU A 17 37.991 12.426 64.066 1.00 98.82 C
|
| 138 |
+
ATOM 138 CD1 LEU A 17 36.272 10.881 63.095 1.00 98.82 C
|
| 139 |
+
ATOM 139 CD2 LEU A 17 35.906 13.363 63.027 1.00 98.82 C
|
| 140 |
+
ATOM 140 CG LEU A 17 36.942 12.245 62.968 1.00 98.82 C
|
| 141 |
+
ATOM 141 N LEU A 17 39.469 13.979 62.865 1.00 98.82 N
|
| 142 |
+
ATOM 142 O LEU A 17 39.307 14.502 66.305 1.00 98.82 O
|
| 143 |
+
ATOM 143 C TRP A 18 42.146 14.507 66.773 1.00 98.74 C
|
| 144 |
+
ATOM 144 CA TRP A 18 41.669 13.135 66.307 1.00 98.74 C
|
| 145 |
+
ATOM 145 CB TRP A 18 42.869 12.268 65.919 1.00 98.74 C
|
| 146 |
+
ATOM 146 CD1 TRP A 18 44.828 12.439 67.567 1.00 98.74 C
|
| 147 |
+
ATOM 147 CD2 TRP A 18 43.484 10.681 67.910 1.00 98.74 C
|
| 148 |
+
ATOM 148 CE2 TRP A 18 44.513 10.657 68.875 1.00 98.74 C
|
| 149 |
+
ATOM 149 CE3 TRP A 18 42.513 9.670 67.926 1.00 98.74 C
|
| 150 |
+
ATOM 150 CG TRP A 18 43.705 11.829 67.084 1.00 98.74 C
|
| 151 |
+
ATOM 151 CH2 TRP A 18 43.639 8.682 69.843 1.00 98.74 C
|
| 152 |
+
ATOM 152 CZ2 TRP A 18 44.601 9.659 69.849 1.00 98.74 C
|
| 153 |
+
ATOM 153 CZ3 TRP A 18 42.602 8.679 68.896 1.00 98.74 C
|
| 154 |
+
ATOM 154 N TRP A 18 40.743 13.261 65.186 1.00 98.74 N
|
| 155 |
+
ATOM 155 NE1 TRP A 18 45.320 11.739 68.645 1.00 98.74 N
|
| 156 |
+
ATOM 156 O TRP A 18 42.348 14.727 67.969 1.00 98.74 O
|
| 157 |
+
ATOM 157 C LYS A 19 41.792 17.715 66.635 1.00 98.43 C
|
| 158 |
+
ATOM 158 CA LYS A 19 42.867 16.726 66.193 1.00 98.43 C
|
| 159 |
+
ATOM 159 CB LYS A 19 43.608 17.269 64.969 1.00 98.43 C
|
| 160 |
+
ATOM 160 CD LYS A 19 45.662 17.213 63.516 1.00 98.43 C
|
| 161 |
+
ATOM 161 CE LYS A 19 46.995 16.529 63.247 1.00 98.43 C
|
| 162 |
+
ATOM 162 CG LYS A 19 44.922 16.561 64.677 1.00 98.43 C
|
| 163 |
+
ATOM 163 N LYS A 19 42.290 15.417 65.903 1.00 98.43 N
|
| 164 |
+
ATOM 164 NZ LYS A 19 47.729 17.169 62.114 1.00 98.43 N
|
| 165 |
+
ATOM 165 O LYS A 19 42.105 18.792 67.147 1.00 98.43 O
|
| 166 |
+
ATOM 166 C HIS A 20 39.413 18.498 68.328 1.00 98.63 C
|
| 167 |
+
ATOM 167 CA HIS A 20 39.521 18.299 66.820 1.00 98.63 C
|
| 168 |
+
ATOM 168 CB HIS A 20 38.192 17.784 66.262 1.00 98.63 C
|
| 169 |
+
ATOM 169 CD2 HIS A 20 36.713 19.688 65.305 1.00 98.63 C
|
| 170 |
+
ATOM 170 CE1 HIS A 20 35.421 19.986 67.050 1.00 98.63 C
|
| 171 |
+
ATOM 171 CG HIS A 20 37.105 18.811 66.259 1.00 98.63 C
|
| 172 |
+
ATOM 172 N HIS A 20 40.605 17.383 66.486 1.00 98.63 N
|
| 173 |
+
ATOM 173 ND1 HIS A 20 36.277 19.022 67.340 1.00 98.63 N
|
| 174 |
+
ATOM 174 NE2 HIS A 20 35.663 20.407 65.821 1.00 98.63 N
|
| 175 |
+
ATOM 175 O HIS A 20 39.613 17.555 69.098 1.00 98.63 O
|
| 176 |
+
ATOM 176 C GLN A 21 37.948 19.143 70.933 1.00 98.25 C
|
| 177 |
+
ATOM 177 CA GLN A 21 38.961 20.004 70.185 1.00 98.25 C
|
| 178 |
+
ATOM 178 CB GLN A 21 38.616 21.485 70.349 1.00 98.25 C
|
| 179 |
+
ATOM 179 CD GLN A 21 36.994 23.359 69.831 1.00 98.25 C
|
| 180 |
+
ATOM 180 CG GLN A 21 37.254 21.866 69.783 1.00 98.25 C
|
| 181 |
+
ATOM 181 N GLN A 21 39.016 19.645 68.772 1.00 98.25 N
|
| 182 |
+
ATOM 182 NE2 GLN A 21 36.026 23.819 69.045 1.00 98.25 N
|
| 183 |
+
ATOM 183 O GLN A 21 38.116 18.872 72.124 1.00 98.25 O
|
| 184 |
+
ATOM 184 OE1 GLN A 21 37.658 24.094 70.569 1.00 98.25 O
|
| 185 |
+
ATOM 185 C PHE A 22 36.178 16.389 70.918 1.00 98.38 C
|
| 186 |
+
ATOM 186 CA PHE A 22 35.835 17.874 70.922 1.00 98.38 C
|
| 187 |
+
ATOM 187 CB PHE A 22 34.489 18.104 70.226 1.00 98.38 C
|
| 188 |
+
ATOM 188 CD1 PHE A 22 34.427 20.290 71.470 1.00 98.38 C
|
| 189 |
+
ATOM 189 CD2 PHE A 22 32.801 19.906 69.759 1.00 98.38 C
|
| 190 |
+
ATOM 190 CE1 PHE A 22 33.878 21.547 71.717 1.00 98.38 C
|
| 191 |
+
ATOM 191 CE2 PHE A 22 32.247 21.160 70.000 1.00 98.38 C
|
| 192 |
+
ATOM 192 CG PHE A 22 33.894 19.460 70.491 1.00 98.38 C
|
| 193 |
+
ATOM 193 CZ PHE A 22 32.786 21.978 70.980 1.00 98.38 C
|
| 194 |
+
ATOM 194 N PHE A 22 36.886 18.649 70.274 1.00 98.38 N
|
| 195 |
+
ATOM 195 O PHE A 22 35.364 15.558 71.330 1.00 98.38 O
|
| 196 |
+
ATOM 196 C ALA A 23 38.137 13.896 71.645 1.00 98.72 C
|
| 197 |
+
ATOM 197 CA ALA A 23 37.751 14.564 70.329 1.00 98.72 C
|
| 198 |
+
ATOM 198 CB ALA A 23 38.879 14.417 69.310 1.00 98.72 C
|
| 199 |
+
ATOM 199 N ALA A 23 37.427 15.973 70.530 1.00 98.72 N
|
| 200 |
+
ATOM 200 O ALA A 23 38.101 12.669 71.760 1.00 98.72 O
|
| 201 |
+
ATOM 201 C TRP A 24 38.298 13.048 74.539 1.00 98.24 C
|
| 202 |
+
ATOM 202 CA TRP A 24 39.117 14.094 73.791 1.00 98.24 C
|
| 203 |
+
ATOM 203 CB TRP A 24 39.480 15.246 74.731 1.00 98.24 C
|
| 204 |
+
ATOM 204 CD1 TRP A 24 37.615 16.986 75.011 1.00 98.24 C
|
| 205 |
+
ATOM 205 CD2 TRP A 24 37.667 15.422 76.612 1.00 98.24 C
|
| 206 |
+
ATOM 206 CE2 TRP A 24 36.604 16.311 76.884 1.00 98.24 C
|
| 207 |
+
ATOM 207 CE3 TRP A 24 37.897 14.351 77.487 1.00 98.24 C
|
| 208 |
+
ATOM 208 CG TRP A 24 38.299 15.872 75.411 1.00 98.24 C
|
| 209 |
+
ATOM 209 CH2 TRP A 24 36.017 15.105 78.834 1.00 98.24 C
|
| 210 |
+
ATOM 210 CZ2 TRP A 24 35.770 16.161 77.996 1.00 98.24 C
|
| 211 |
+
ATOM 211 CZ3 TRP A 24 37.066 14.204 78.592 1.00 98.24 C
|
| 212 |
+
ATOM 212 N TRP A 24 38.391 14.591 72.627 1.00 98.24 N
|
| 213 |
+
ATOM 213 NE1 TRP A 24 36.593 17.255 75.893 1.00 98.24 N
|
| 214 |
+
ATOM 214 O TRP A 24 38.835 12.033 74.988 1.00 98.24 O
|
| 215 |
+
ATOM 215 C PRO A 25 36.249 10.711 74.694 1.00 97.87 C
|
| 216 |
+
ATOM 216 CA PRO A 25 36.254 12.056 75.417 1.00 97.87 C
|
| 217 |
+
ATOM 217 CB PRO A 25 34.836 12.622 75.527 1.00 97.87 C
|
| 218 |
+
ATOM 218 CD PRO A 25 36.139 14.295 74.337 1.00 97.87 C
|
| 219 |
+
ATOM 219 CG PRO A 25 34.989 14.088 75.279 1.00 97.87 C
|
| 220 |
+
ATOM 220 N PRO A 25 36.974 13.094 74.677 1.00 97.87 N
|
| 221 |
+
ATOM 221 O PRO A 25 35.923 9.685 75.295 1.00 97.87 O
|
| 222 |
+
ATOM 222 C PHE A 26 37.745 8.907 72.286 1.00 98.67 C
|
| 223 |
+
ATOM 223 CA PHE A 26 36.407 9.575 72.584 1.00 98.67 C
|
| 224 |
+
ATOM 224 CB PHE A 26 35.709 9.957 71.274 1.00 98.67 C
|
| 225 |
+
ATOM 225 CD1 PHE A 26 33.265 10.002 71.867 1.00 98.67 C
|
| 226 |
+
ATOM 226 CD2 PHE A 26 34.327 12.055 71.258 1.00 98.67 C
|
| 227 |
+
ATOM 227 CE1 PHE A 26 32.059 10.675 72.051 1.00 98.67 C
|
| 228 |
+
ATOM 228 CE2 PHE A 26 33.125 12.735 71.439 1.00 98.67 C
|
| 229 |
+
ATOM 229 CG PHE A 26 34.408 10.686 71.471 1.00 98.67 C
|
| 230 |
+
ATOM 230 CZ PHE A 26 31.992 12.042 71.834 1.00 98.67 C
|
| 231 |
+
ATOM 231 N PHE A 26 36.592 10.750 73.427 1.00 98.67 N
|
| 232 |
+
ATOM 232 O PHE A 26 37.794 7.876 71.613 1.00 98.67 O
|
| 233 |
+
ATOM 233 C ARG A 27 40.534 7.672 73.175 1.00 98.42 C
|
| 234 |
+
ATOM 234 CA ARG A 27 40.189 8.971 72.452 1.00 98.42 C
|
| 235 |
+
ATOM 235 CB ARG A 27 41.229 10.045 72.781 1.00 98.42 C
|
| 236 |
+
ATOM 236 CD ARG A 27 42.238 12.283 72.221 1.00 98.42 C
|
| 237 |
+
ATOM 237 CG ARG A 27 41.215 11.227 71.825 1.00 98.42 C
|
| 238 |
+
ATOM 238 CZ ARG A 27 42.828 14.590 71.555 1.00 98.42 C
|
| 239 |
+
ATOM 239 N ARG A 27 38.849 9.427 72.806 1.00 98.42 N
|
| 240 |
+
ATOM 240 NE ARG A 27 42.164 13.456 71.354 1.00 98.42 N
|
| 241 |
+
ATOM 241 NH1 ARG A 27 43.634 14.727 72.602 1.00 98.42 N
|
| 242 |
+
ATOM 242 NH2 ARG A 27 42.688 15.595 70.703 1.00 98.42 N
|
| 243 |
+
ATOM 243 O ARG A 27 41.398 6.916 72.726 1.00 98.42 O
|
| 244 |
+
ATOM 244 C GLN A 28 38.850 5.568 75.485 1.00 98.29 C
|
| 245 |
+
ATOM 245 CA GLN A 28 40.164 6.251 75.115 1.00 98.29 C
|
| 246 |
+
ATOM 246 CB GLN A 28 40.937 6.624 76.381 1.00 98.29 C
|
| 247 |
+
ATOM 247 CD GLN A 28 43.219 7.169 77.334 1.00 98.29 C
|
| 248 |
+
ATOM 248 CG GLN A 28 42.322 7.195 76.109 1.00 98.29 C
|
| 249 |
+
ATOM 249 N GLN A 28 39.928 7.433 74.293 1.00 98.29 N
|
| 250 |
+
ATOM 250 NE2 GLN A 28 44.501 7.452 77.135 1.00 98.29 N
|
| 251 |
+
ATOM 251 O GLN A 28 37.785 6.186 75.429 1.00 98.29 O
|
| 252 |
+
ATOM 252 OE1 GLN A 28 42.761 6.896 78.448 1.00 98.29 O
|
| 253 |
+
ATOM 253 C PRO A 29 37.175 4.250 77.524 1.00 98.00 C
|
| 254 |
+
ATOM 254 CA PRO A 29 37.806 3.556 76.320 1.00 98.00 C
|
| 255 |
+
ATOM 255 CB PRO A 29 38.309 2.160 76.696 1.00 98.00 C
|
| 256 |
+
ATOM 256 CD PRO A 29 40.232 3.276 75.714 1.00 98.00 C
|
| 257 |
+
ATOM 257 CG PRO A 29 39.532 1.956 75.863 1.00 98.00 C
|
| 258 |
+
ATOM 258 N PRO A 29 39.015 4.232 75.845 1.00 98.00 N
|
| 259 |
+
ATOM 259 O PRO A 29 37.888 4.797 78.369 1.00 98.00 O
|
| 260 |
+
ATOM 260 C VAL A 30 35.608 3.899 80.061 1.00 97.87 C
|
| 261 |
+
ATOM 261 CA VAL A 30 35.141 4.652 78.817 1.00 97.87 C
|
| 262 |
+
ATOM 262 CB VAL A 30 33.610 4.522 78.659 1.00 97.87 C
|
| 263 |
+
ATOM 263 CG1 VAL A 30 32.902 4.843 79.974 1.00 97.87 C
|
| 264 |
+
ATOM 264 CG2 VAL A 30 33.110 5.436 77.541 1.00 97.87 C
|
| 265 |
+
ATOM 265 N VAL A 30 35.847 4.150 77.642 1.00 97.87 N
|
| 266 |
+
ATOM 266 O VAL A 30 35.597 2.667 80.089 1.00 97.87 O
|
| 267 |
+
ATOM 267 C ASP A 31 35.151 4.191 83.222 1.00 97.74 C
|
| 268 |
+
ATOM 268 CA ASP A 31 36.381 4.110 82.320 1.00 97.74 C
|
| 269 |
+
ATOM 269 CB ASP A 31 37.560 4.840 82.969 1.00 97.74 C
|
| 270 |
+
ATOM 270 CG ASP A 31 38.069 4.147 84.220 1.00 97.74 C
|
| 271 |
+
ATOM 271 N ASP A 31 36.101 4.664 80.999 1.00 97.74 N
|
| 272 |
+
ATOM 272 O ASP A 31 34.997 5.148 83.985 1.00 97.74 O
|
| 273 |
+
ATOM 273 OD1 ASP A 31 37.295 3.411 84.868 1.00 97.74 O
|
| 274 |
+
ATOM 274 OD2 ASP A 31 39.256 4.341 84.561 1.00 97.74 O
|
| 275 |
+
ATOM 275 C ALA A 32 33.243 3.276 85.325 1.00 97.66 C
|
| 276 |
+
ATOM 276 CA ALA A 32 33.085 3.157 83.812 1.00 97.66 C
|
| 277 |
+
ATOM 277 CB ALA A 32 32.302 1.894 83.460 1.00 97.66 C
|
| 278 |
+
ATOM 278 N ALA A 32 34.386 3.150 83.147 1.00 97.66 N
|
| 279 |
+
ATOM 279 O ALA A 32 32.431 3.925 85.991 1.00 97.66 O
|
| 280 |
+
ATOM 280 C VAL A 33 34.843 4.080 87.754 1.00 97.87 C
|
| 281 |
+
ATOM 281 CA VAL A 33 34.441 2.670 87.327 1.00 97.87 C
|
| 282 |
+
ATOM 282 CB VAL A 33 35.534 1.656 87.734 1.00 97.87 C
|
| 283 |
+
ATOM 283 CG1 VAL A 33 35.882 1.804 89.214 1.00 97.87 C
|
| 284 |
+
ATOM 284 CG2 VAL A 33 35.080 0.231 87.428 1.00 97.87 C
|
| 285 |
+
ATOM 285 N VAL A 33 34.193 2.642 85.889 1.00 97.87 N
|
| 286 |
+
ATOM 286 O VAL A 33 34.220 4.668 88.640 1.00 97.87 O
|
| 287 |
+
ATOM 287 C LYS A 34 35.267 7.067 87.302 1.00 97.66 C
|
| 288 |
+
ATOM 288 CA LYS A 34 36.326 5.983 87.481 1.00 97.66 C
|
| 289 |
+
ATOM 289 CB LYS A 34 37.552 6.302 86.624 1.00 97.66 C
|
| 290 |
+
ATOM 290 CD LYS A 34 39.484 7.843 86.141 1.00 97.66 C
|
| 291 |
+
ATOM 291 CE LYS A 34 40.160 9.162 86.489 1.00 97.66 C
|
| 292 |
+
ATOM 292 CG LYS A 34 38.239 7.611 86.987 1.00 97.66 C
|
| 293 |
+
ATOM 293 N LYS A 34 35.794 4.666 87.146 1.00 97.66 N
|
| 294 |
+
ATOM 294 NZ LYS A 34 41.383 9.392 85.664 1.00 97.66 N
|
| 295 |
+
ATOM 295 O LYS A 34 35.227 8.035 88.065 1.00 97.66 O
|
| 296 |
+
ATOM 296 C LEU A 35 32.086 7.629 86.765 1.00 96.56 C
|
| 297 |
+
ATOM 297 CA LEU A 35 33.384 7.881 86.006 1.00 96.56 C
|
| 298 |
+
ATOM 298 CB LEU A 35 33.114 7.887 84.499 1.00 96.56 C
|
| 299 |
+
ATOM 299 CD1 LEU A 35 33.909 8.179 82.139 1.00 96.56 C
|
| 300 |
+
ATOM 300 CD2 LEU A 35 34.520 9.874 83.886 1.00 96.56 C
|
| 301 |
+
ATOM 301 CG LEU A 35 34.248 8.400 83.609 1.00 96.56 C
|
| 302 |
+
ATOM 302 N LEU A 35 34.386 6.875 86.342 1.00 96.56 N
|
| 303 |
+
ATOM 303 O LEU A 35 31.136 8.408 86.656 1.00 96.56 O
|
| 304 |
+
ATOM 304 C GLY A 36 29.666 5.828 87.465 1.00 97.44 C
|
| 305 |
+
ATOM 305 CA GLY A 36 30.861 6.226 88.311 1.00 97.44 C
|
| 306 |
+
ATOM 306 N GLY A 36 32.042 6.538 87.523 1.00 97.44 N
|
| 307 |
+
ATOM 307 O GLY A 36 28.537 6.236 87.743 1.00 97.44 O
|
| 308 |
+
ATOM 308 C LEU A 37 28.666 3.178 85.633 1.00 97.74 C
|
| 309 |
+
ATOM 309 CA LEU A 37 28.891 4.678 85.476 1.00 97.74 C
|
| 310 |
+
ATOM 310 CB LEU A 37 29.274 4.999 84.029 1.00 97.74 C
|
| 311 |
+
ATOM 311 CD1 LEU A 37 30.064 6.612 82.280 1.00 97.74 C
|
| 312 |
+
ATOM 312 CD2 LEU A 37 28.335 7.326 83.953 1.00 97.74 C
|
| 313 |
+
ATOM 313 CG LEU A 37 29.572 6.466 83.716 1.00 97.74 C
|
| 314 |
+
ATOM 314 N LEU A 37 29.922 5.149 86.394 1.00 97.74 N
|
| 315 |
+
ATOM 315 O LEU A 37 29.041 2.395 84.758 1.00 97.74 O
|
| 316 |
+
ATOM 316 C PRO A 38 27.111 0.479 85.999 1.00 97.82 C
|
| 317 |
+
ATOM 317 CA PRO A 38 27.884 1.296 87.032 1.00 97.82 C
|
| 318 |
+
ATOM 318 CB PRO A 38 27.163 1.292 88.381 1.00 97.82 C
|
| 319 |
+
ATOM 319 CD PRO A 38 27.151 3.618 87.673 1.00 97.82 C
|
| 320 |
+
ATOM 320 CG PRO A 38 26.370 2.559 88.395 1.00 97.82 C
|
| 321 |
+
ATOM 321 N PRO A 38 27.954 2.719 86.691 1.00 97.82 N
|
| 322 |
+
ATOM 322 O PRO A 38 27.300 -0.736 85.900 1.00 97.82 O
|
| 323 |
+
ATOM 323 C ASP A 39 25.982 0.454 82.848 1.00 98.45 C
|
| 324 |
+
ATOM 324 CA ASP A 39 25.436 0.359 84.270 1.00 98.45 C
|
| 325 |
+
ATOM 325 CB ASP A 39 23.998 0.878 84.318 1.00 98.45 C
|
| 326 |
+
ATOM 326 CG ASP A 39 23.895 2.367 84.044 1.00 98.45 C
|
| 327 |
+
ATOM 327 N ASP A 39 26.278 1.098 85.207 1.00 98.45 N
|
| 328 |
+
ATOM 328 O ASP A 39 25.407 -0.112 81.916 1.00 98.45 O
|
| 329 |
+
ATOM 329 OD1 ASP A 39 24.935 3.062 84.050 1.00 98.45 O
|
| 330 |
+
ATOM 330 OD2 ASP A 39 22.765 2.853 83.825 1.00 98.45 O
|
| 331 |
+
ATOM 331 C TYR A 40 27.703 0.148 80.463 1.00 98.44 C
|
| 332 |
+
ATOM 332 CA TYR A 40 27.590 1.421 81.292 1.00 98.44 C
|
| 333 |
+
ATOM 333 CB TYR A 40 28.953 2.112 81.377 1.00 98.44 C
|
| 334 |
+
ATOM 334 CD1 TYR A 40 30.469 1.654 79.409 1.00 98.44 C
|
| 335 |
+
ATOM 335 CD2 TYR A 40 29.148 3.643 79.381 1.00 98.44 C
|
| 336 |
+
ATOM 336 CE1 TYR A 40 31.008 1.985 78.171 1.00 98.44 C
|
| 337 |
+
ATOM 337 CE2 TYR A 40 29.680 3.986 78.142 1.00 98.44 C
|
| 338 |
+
ATOM 338 CG TYR A 40 29.534 2.476 80.032 1.00 98.44 C
|
| 339 |
+
ATOM 339 CZ TYR A 40 30.608 3.152 77.545 1.00 98.44 C
|
| 340 |
+
ATOM 340 N TYR A 40 27.080 1.128 82.628 1.00 98.44 N
|
| 341 |
+
ATOM 341 O TYR A 40 27.114 0.048 79.383 1.00 98.44 O
|
| 342 |
+
ATOM 342 OH TYR A 40 31.137 3.485 76.319 1.00 98.44 O
|
| 343 |
+
ATOM 343 C HIS A 41 27.407 -2.992 80.159 1.00 98.11 C
|
| 344 |
+
ATOM 344 CA HIS A 41 28.625 -2.076 80.220 1.00 98.11 C
|
| 345 |
+
ATOM 345 CB HIS A 41 29.818 -2.828 80.810 1.00 98.11 C
|
| 346 |
+
ATOM 346 CD2 HIS A 41 31.968 -1.601 81.586 1.00 98.11 C
|
| 347 |
+
ATOM 347 CE1 HIS A 41 32.816 -1.175 79.610 1.00 98.11 C
|
| 348 |
+
ATOM 348 CG HIS A 41 31.118 -2.103 80.660 1.00 98.11 C
|
| 349 |
+
ATOM 349 N HIS A 41 28.343 -0.875 80.999 1.00 98.11 N
|
| 350 |
+
ATOM 350 ND1 HIS A 41 31.675 -1.821 79.432 1.00 98.11 N
|
| 351 |
+
ATOM 351 NE2 HIS A 41 33.016 -1.029 80.908 1.00 98.11 N
|
| 352 |
+
ATOM 352 O HIS A 41 27.393 -3.964 79.401 1.00 98.11 O
|
| 353 |
+
ATOM 353 C LYS A 42 24.363 -2.851 79.586 1.00 98.44 C
|
| 354 |
+
ATOM 354 CA LYS A 42 25.122 -3.358 80.809 1.00 98.44 C
|
| 355 |
+
ATOM 355 CB LYS A 42 24.266 -3.187 82.065 1.00 98.44 C
|
| 356 |
+
ATOM 356 CD LYS A 42 23.967 -3.617 84.527 1.00 98.44 C
|
| 357 |
+
ATOM 357 CE LYS A 42 24.595 -4.192 85.790 1.00 98.44 C
|
| 358 |
+
ATOM 358 CG LYS A 42 24.864 -3.820 83.312 1.00 98.44 C
|
| 359 |
+
ATOM 359 N LYS A 42 26.399 -2.666 80.960 1.00 98.44 N
|
| 360 |
+
ATOM 360 NZ LYS A 42 23.803 -3.849 87.008 1.00 98.44 N
|
| 361 |
+
ATOM 361 O LYS A 42 23.650 -3.615 78.931 1.00 98.44 O
|
| 362 |
+
ATOM 362 C ILE A 43 24.648 -1.047 76.880 1.00 98.56 C
|
| 363 |
+
ATOM 363 CA ILE A 43 23.843 -0.976 78.176 1.00 98.56 C
|
| 364 |
+
ATOM 364 CB ILE A 43 23.534 0.495 78.536 1.00 98.56 C
|
| 365 |
+
ATOM 365 CD1 ILE A 43 22.442 1.957 80.334 1.00 98.56 C
|
| 366 |
+
ATOM 366 CG1 ILE A 43 22.590 0.562 79.742 1.00 98.56 C
|
| 367 |
+
ATOM 367 CG2 ILE A 43 22.940 1.232 77.332 1.00 98.56 C
|
| 368 |
+
ATOM 368 N ILE A 43 24.573 -1.645 79.247 1.00 98.56 N
|
| 369 |
+
ATOM 369 O ILE A 43 24.121 -1.434 75.835 1.00 98.56 O
|
| 370 |
+
ATOM 370 C ILE A 44 27.519 -2.067 75.839 1.00 98.50 C
|
| 371 |
+
ATOM 371 CA ILE A 44 26.810 -0.717 75.904 1.00 98.50 C
|
| 372 |
+
ATOM 372 CB ILE A 44 27.844 0.430 75.967 1.00 98.50 C
|
| 373 |
+
ATOM 373 CD1 ILE A 44 26.103 2.038 74.993 1.00 98.50 C
|
| 374 |
+
ATOM 374 CG1 ILE A 44 27.135 1.784 76.083 1.00 98.50 C
|
| 375 |
+
ATOM 375 CG2 ILE A 44 28.763 0.395 74.742 1.00 98.50 C
|
| 376 |
+
ATOM 376 N ILE A 44 25.911 -0.687 77.053 1.00 98.50 N
|
| 377 |
+
ATOM 377 O ILE A 44 28.506 -2.292 76.542 1.00 98.50 O
|
| 378 |
+
ATOM 378 C LYS A 45 28.795 -4.338 73.914 1.00 98.03 C
|
| 379 |
+
ATOM 379 CA LYS A 45 27.555 -4.240 74.799 1.00 98.03 C
|
| 380 |
+
ATOM 380 CB LYS A 45 26.459 -5.164 74.267 1.00 98.03 C
|
| 381 |
+
ATOM 381 CD LYS A 45 25.587 -5.676 76.572 1.00 98.03 C
|
| 382 |
+
ATOM 382 CE LYS A 45 24.348 -5.820 77.446 1.00 98.03 C
|
| 383 |
+
ATOM 383 CG LYS A 45 25.228 -5.239 75.157 1.00 98.03 C
|
| 384 |
+
ATOM 384 N LYS A 45 27.074 -2.864 74.878 1.00 98.03 N
|
| 385 |
+
ATOM 385 NZ LYS A 45 24.702 -5.983 78.887 1.00 98.03 N
|
| 386 |
+
ATOM 386 O LYS A 45 29.569 -5.292 74.022 1.00 98.03 O
|
| 387 |
+
ATOM 387 C GLN A 46 30.756 -2.012 72.236 1.00 98.12 C
|
| 388 |
+
ATOM 388 CA GLN A 46 30.108 -3.391 72.162 1.00 98.12 C
|
| 389 |
+
ATOM 389 CB GLN A 46 29.723 -3.715 70.718 1.00 98.12 C
|
| 390 |
+
ATOM 390 CD GLN A 46 28.922 -5.456 69.066 1.00 98.12 C
|
| 391 |
+
ATOM 391 CG GLN A 46 29.267 -5.153 70.511 1.00 98.12 C
|
| 392 |
+
ATOM 392 N GLN A 46 28.940 -3.471 73.034 1.00 98.12 N
|
| 393 |
+
ATOM 393 NE2 GLN A 46 28.216 -6.560 68.843 1.00 98.12 N
|
| 394 |
+
ATOM 394 O GLN A 46 30.593 -1.195 71.327 1.00 98.12 O
|
| 395 |
+
ATOM 395 OE1 GLN A 46 29.286 -4.705 68.155 1.00 98.12 O
|
| 396 |
+
ATOM 396 C PRO A 47 33.164 -0.216 72.321 1.00 98.56 C
|
| 397 |
+
ATOM 397 CA PRO A 47 32.148 -0.466 73.433 1.00 98.56 C
|
| 398 |
+
ATOM 398 CB PRO A 47 32.840 -0.545 74.796 1.00 98.56 C
|
| 399 |
+
ATOM 399 CD PRO A 47 31.982 -2.768 74.304 1.00 98.56 C
|
| 400 |
+
ATOM 400 CG PRO A 47 33.052 -2.006 75.032 1.00 98.56 C
|
| 401 |
+
ATOM 401 N PRO A 47 31.489 -1.768 73.313 1.00 98.56 N
|
| 402 |
+
ATOM 402 O PRO A 47 33.823 -1.151 71.859 1.00 98.56 O
|
| 403 |
+
ATOM 403 C MET A 48 34.707 2.817 71.135 1.00 98.70 C
|
| 404 |
+
ATOM 404 CA MET A 48 34.215 1.396 70.879 1.00 98.70 C
|
| 405 |
+
ATOM 405 CB MET A 48 33.556 1.312 69.501 1.00 98.70 C
|
| 406 |
+
ATOM 406 CE MET A 48 35.138 -1.122 68.057 1.00 98.70 C
|
| 407 |
+
ATOM 407 CG MET A 48 34.507 1.589 68.348 1.00 98.70 C
|
| 408 |
+
ATOM 408 N MET A 48 33.284 0.972 71.921 1.00 98.70 N
|
| 409 |
+
ATOM 409 O MET A 48 33.993 3.630 71.723 1.00 98.70 O
|
| 410 |
+
ATOM 410 SD MET A 48 35.960 0.469 68.350 1.00 98.70 S
|
| 411 |
+
ATOM 411 C ASP A 49 37.543 4.677 69.789 1.00 98.83 C
|
| 412 |
+
ATOM 412 CA ASP A 49 36.564 4.385 70.923 1.00 98.83 C
|
| 413 |
+
ATOM 413 CB ASP A 49 37.277 4.494 72.272 1.00 98.83 C
|
| 414 |
+
ATOM 414 CG ASP A 49 38.488 3.585 72.379 1.00 98.83 C
|
| 415 |
+
ATOM 415 N ASP A 49 35.959 3.066 70.769 1.00 98.83 N
|
| 416 |
+
ATOM 416 O ASP A 49 37.977 3.762 69.085 1.00 98.83 O
|
| 417 |
+
ATOM 417 OD1 ASP A 49 39.614 4.029 72.064 1.00 98.83 O
|
| 418 |
+
ATOM 418 OD2 ASP A 49 38.316 2.412 72.778 1.00 98.83 O
|
| 419 |
+
ATOM 419 C MET A 50 40.161 5.766 68.718 1.00 98.78 C
|
| 420 |
+
ATOM 420 CA MET A 50 38.749 6.323 68.573 1.00 98.78 C
|
| 421 |
+
ATOM 421 CB MET A 50 38.795 7.850 68.495 1.00 98.78 C
|
| 422 |
+
ATOM 422 CE MET A 50 38.384 10.838 69.105 1.00 98.78 C
|
| 423 |
+
ATOM 423 CG MET A 50 37.560 8.469 67.862 1.00 98.78 C
|
| 424 |
+
ATOM 424 N MET A 50 37.902 5.891 69.681 1.00 98.78 N
|
| 425 |
+
ATOM 425 O MET A 50 40.844 5.528 67.721 1.00 98.78 O
|
| 426 |
+
ATOM 426 SD MET A 50 37.777 10.255 67.497 1.00 98.78 S
|
| 427 |
+
ATOM 427 C GLY A 51 42.023 3.565 69.568 1.00 98.77 C
|
| 428 |
+
ATOM 428 CA GLY A 51 41.951 4.975 70.124 1.00 98.77 C
|
| 429 |
+
ATOM 429 N GLY A 51 40.651 5.598 69.934 1.00 98.77 N
|
| 430 |
+
ATOM 430 O GLY A 51 43.008 3.194 68.927 1.00 98.77 O
|
| 431 |
+
ATOM 431 C THR A 52 40.867 1.460 67.745 1.00 98.79 C
|
| 432 |
+
ATOM 432 CA THR A 52 40.916 1.435 69.271 1.00 98.79 C
|
| 433 |
+
ATOM 433 CB THR A 52 39.671 0.709 69.814 1.00 98.79 C
|
| 434 |
+
ATOM 434 CG2 THR A 52 39.503 -0.660 69.162 1.00 98.79 C
|
| 435 |
+
ATOM 435 N THR A 52 41.016 2.786 69.808 1.00 98.79 N
|
| 436 |
+
ATOM 436 O THR A 52 41.612 0.735 67.082 1.00 98.79 O
|
| 437 |
+
ATOM 437 OG1 THR A 52 39.806 0.537 71.230 1.00 98.79 O
|
| 438 |
+
ATOM 438 C ILE A 53 41.269 2.827 65.094 1.00 98.80 C
|
| 439 |
+
ATOM 439 CA ILE A 53 39.926 2.443 65.711 1.00 98.80 C
|
| 440 |
+
ATOM 440 CB ILE A 53 38.844 3.475 65.324 1.00 98.80 C
|
| 441 |
+
ATOM 441 CD1 ILE A 53 36.384 4.081 65.711 1.00 98.80 C
|
| 442 |
+
ATOM 442 CG1 ILE A 53 37.467 3.017 65.821 1.00 98.80 C
|
| 443 |
+
ATOM 443 CG2 ILE A 53 38.832 3.703 63.810 1.00 98.80 C
|
| 444 |
+
ATOM 444 N ILE A 53 40.063 2.331 67.160 1.00 98.80 N
|
| 445 |
+
ATOM 445 O ILE A 53 41.693 2.236 64.099 1.00 98.80 O
|
| 446 |
+
ATOM 446 C LYS A 54 44.194 3.063 65.199 1.00 98.72 C
|
| 447 |
+
ATOM 447 CA LYS A 54 43.193 4.215 65.213 1.00 98.72 C
|
| 448 |
+
ATOM 448 CB LYS A 54 43.722 5.357 66.081 1.00 98.72 C
|
| 449 |
+
ATOM 449 CD LYS A 54 45.461 7.144 66.438 1.00 98.72 C
|
| 450 |
+
ATOM 450 CE LYS A 54 46.823 7.674 66.014 1.00 98.72 C
|
| 451 |
+
ATOM 451 CG LYS A 54 45.029 5.959 65.584 1.00 98.72 C
|
| 452 |
+
ATOM 452 N LYS A 54 41.886 3.772 65.691 1.00 98.72 N
|
| 453 |
+
ATOM 453 NZ LYS A 54 47.914 7.173 66.903 1.00 98.72 N
|
| 454 |
+
ATOM 454 O LYS A 54 44.886 2.848 64.202 1.00 98.72 O
|
| 455 |
+
ATOM 455 C ARG A 55 44.871 0.178 65.305 1.00 98.49 C
|
| 456 |
+
ATOM 456 CA ARG A 55 45.193 1.230 66.361 1.00 98.49 C
|
| 457 |
+
ATOM 457 CB ARG A 55 45.139 0.606 67.757 1.00 98.49 C
|
| 458 |
+
ATOM 458 CD ARG A 55 46.363 -0.583 69.608 1.00 98.49 C
|
| 459 |
+
ATOM 459 CG ARG A 55 46.417 -0.107 68.163 1.00 98.49 C
|
| 460 |
+
ATOM 460 CZ ARG A 55 44.496 -0.230 71.190 1.00 98.49 C
|
| 461 |
+
ATOM 461 N ARG A 55 44.278 2.363 66.268 1.00 98.49 N
|
| 462 |
+
ATOM 462 NE ARG A 55 44.988 -0.751 70.069 1.00 98.49 N
|
| 463 |
+
ATOM 463 NH1 ARG A 55 45.260 0.505 71.989 1.00 98.49 N
|
| 464 |
+
ATOM 464 NH2 ARG A 55 43.229 -0.446 71.514 1.00 98.49 N
|
| 465 |
+
ATOM 465 O ARG A 55 45.777 -0.413 64.713 1.00 98.49 O
|
| 466 |
+
ATOM 466 C ARG A 56 43.647 -0.625 62.709 1.00 98.33 C
|
| 467 |
+
ATOM 467 CA ARG A 56 43.228 -1.070 64.106 1.00 98.33 C
|
| 468 |
+
ATOM 468 CB ARG A 56 41.714 -1.286 64.156 1.00 98.33 C
|
| 469 |
+
ATOM 469 CD ARG A 56 39.731 -2.257 65.369 1.00 98.33 C
|
| 470 |
+
ATOM 470 CG ARG A 56 41.246 -2.103 65.350 1.00 98.33 C
|
| 471 |
+
ATOM 471 CZ ARG A 56 38.031 -3.494 66.671 1.00 98.33 C
|
| 472 |
+
ATOM 472 N ARG A 56 43.642 -0.098 65.111 1.00 98.33 N
|
| 473 |
+
ATOM 473 NE ARG A 56 39.295 -3.146 66.443 1.00 98.33 N
|
| 474 |
+
ATOM 474 NH1 ARG A 56 37.051 -3.033 65.902 1.00 98.33 N
|
| 475 |
+
ATOM 475 NH2 ARG A 56 37.745 -4.309 67.675 1.00 98.33 N
|
| 476 |
+
ATOM 476 O ARG A 56 44.137 -1.432 61.916 1.00 98.33 O
|
| 477 |
+
ATOM 477 C LEU A 57 45.414 1.046 60.994 1.00 98.42 C
|
| 478 |
+
ATOM 478 CA LEU A 57 43.902 1.171 61.148 1.00 98.42 C
|
| 479 |
+
ATOM 479 CB LEU A 57 43.482 2.637 61.016 1.00 98.42 C
|
| 480 |
+
ATOM 480 CD1 LEU A 57 41.662 4.357 60.901 1.00 98.42 C
|
| 481 |
+
ATOM 481 CD2 LEU A 57 41.746 2.507 59.207 1.00 98.42 C
|
| 482 |
+
ATOM 482 CG LEU A 57 42.017 2.894 60.657 1.00 98.42 C
|
| 483 |
+
ATOM 483 N LEU A 57 43.463 0.628 62.429 1.00 98.42 N
|
| 484 |
+
ATOM 484 O LEU A 57 45.901 0.604 59.951 1.00 98.42 O
|
| 485 |
+
ATOM 485 C GLU A 58 48.181 -0.044 61.873 1.00 97.98 C
|
| 486 |
+
ATOM 486 CA GLU A 58 47.601 1.365 61.961 1.00 97.98 C
|
| 487 |
+
ATOM 487 CB GLU A 58 48.151 2.083 63.196 1.00 97.98 C
|
| 488 |
+
ATOM 488 CD GLU A 58 48.341 4.272 64.471 1.00 97.98 C
|
| 489 |
+
ATOM 489 CG GLU A 58 47.957 3.592 63.167 1.00 97.98 C
|
| 490 |
+
ATOM 490 N GLU A 58 46.142 1.334 61.994 1.00 97.98 N
|
| 491 |
+
ATOM 491 O GLU A 58 49.288 -0.233 61.363 1.00 97.98 O
|
| 492 |
+
ATOM 492 OE1 GLU A 58 48.510 5.513 64.483 1.00 97.98 O
|
| 493 |
+
ATOM 493 OE2 GLU A 58 48.477 3.558 65.490 1.00 97.98 O
|
| 494 |
+
ATOM 494 C ASN A 59 47.244 -3.266 61.307 1.00 97.77 C
|
| 495 |
+
ATOM 495 CA ASN A 59 47.925 -2.399 62.362 1.00 97.77 C
|
| 496 |
+
ATOM 496 CB ASN A 59 47.723 -2.998 63.755 1.00 97.77 C
|
| 497 |
+
ATOM 497 CG ASN A 59 48.611 -2.354 64.802 1.00 97.77 C
|
| 498 |
+
ATOM 498 N ASN A 59 47.438 -1.023 62.321 1.00 97.77 N
|
| 499 |
+
ATOM 499 ND2 ASN A 59 48.021 -1.511 65.641 1.00 97.77 N
|
| 500 |
+
ATOM 500 O ASN A 59 47.243 -4.494 61.414 1.00 97.77 O
|
| 501 |
+
ATOM 501 OD1 ASN A 59 49.816 -2.613 64.856 1.00 97.77 O
|
| 502 |
+
ATOM 502 C ASN A 60 44.978 -4.454 59.742 1.00 96.59 C
|
| 503 |
+
ATOM 503 CA ASN A 60 45.963 -3.384 59.279 1.00 96.59 C
|
| 504 |
+
ATOM 504 CB ASN A 60 47.027 -4.001 58.369 1.00 96.59 C
|
| 505 |
+
ATOM 505 CG ASN A 60 47.984 -2.968 57.807 1.00 96.59 C
|
| 506 |
+
ATOM 506 N ASN A 60 46.587 -2.705 60.410 1.00 96.59 N
|
| 507 |
+
ATOM 507 ND2 ASN A 60 49.254 -3.337 57.693 1.00 96.59 N
|
| 508 |
+
ATOM 508 O ASN A 60 44.971 -5.568 59.216 1.00 96.59 O
|
| 509 |
+
ATOM 509 OD1 ASN A 60 47.584 -1.848 57.477 1.00 96.59 O
|
| 510 |
+
ATOM 510 C TYR A 61 42.059 -5.086 60.383 1.00 97.95 C
|
| 511 |
+
ATOM 511 CA TYR A 61 43.313 -5.032 61.246 1.00 97.95 C
|
| 512 |
+
ATOM 512 CB TYR A 61 42.941 -4.656 62.683 1.00 97.95 C
|
| 513 |
+
ATOM 513 CD1 TYR A 61 40.766 -5.712 63.413 1.00 97.95 C
|
| 514 |
+
ATOM 514 CD2 TYR A 61 42.809 -6.747 64.088 1.00 97.95 C
|
| 515 |
+
ATOM 515 CE1 TYR A 61 40.040 -6.693 64.080 1.00 97.95 C
|
| 516 |
+
ATOM 516 CE2 TYR A 61 42.094 -7.733 64.759 1.00 97.95 C
|
| 517 |
+
ATOM 517 CG TYR A 61 42.159 -5.724 63.407 1.00 97.95 C
|
| 518 |
+
ATOM 518 CZ TYR A 61 40.712 -7.698 64.749 1.00 97.95 C
|
| 519 |
+
ATOM 519 N TYR A 61 44.280 -4.085 60.703 1.00 97.95 N
|
| 520 |
+
ATOM 520 O TYR A 61 41.364 -6.105 60.349 1.00 97.95 O
|
| 521 |
+
ATOM 521 OH TYR A 61 39.999 -8.672 65.411 1.00 97.95 O
|
| 522 |
+
ATOM 522 C TYR A 62 40.870 -4.702 57.426 1.00 98.15 C
|
| 523 |
+
ATOM 523 CA TYR A 62 40.585 -4.053 58.776 1.00 98.15 C
|
| 524 |
+
ATOM 524 CB TYR A 62 40.103 -2.613 58.572 1.00 98.15 C
|
| 525 |
+
ATOM 525 CD1 TYR A 62 38.627 -2.417 60.612 1.00 98.15 C
|
| 526 |
+
ATOM 526 CD2 TYR A 62 40.344 -0.786 60.294 1.00 98.15 C
|
| 527 |
+
ATOM 527 CE1 TYR A 62 38.237 -1.785 61.789 1.00 98.15 C
|
| 528 |
+
ATOM 528 CE2 TYR A 62 39.961 -0.146 61.468 1.00 98.15 C
|
| 529 |
+
ATOM 529 CG TYR A 62 39.685 -1.926 59.848 1.00 98.15 C
|
| 530 |
+
ATOM 530 CZ TYR A 62 38.909 -0.653 62.208 1.00 98.15 C
|
| 531 |
+
ATOM 531 N TYR A 62 41.767 -4.082 59.629 1.00 98.15 N
|
| 532 |
+
ATOM 532 O TYR A 62 41.891 -4.418 56.798 1.00 98.15 O
|
| 533 |
+
ATOM 533 OH TYR A 62 38.527 -0.025 63.372 1.00 98.15 O
|
| 534 |
+
ATOM 534 C TRP A 63 39.404 -5.177 54.681 1.00 97.29 C
|
| 535 |
+
ATOM 535 CA TRP A 63 40.003 -6.091 55.745 1.00 97.29 C
|
| 536 |
+
ATOM 536 CB TRP A 63 39.300 -7.451 55.723 1.00 97.29 C
|
| 537 |
+
ATOM 537 CD1 TRP A 63 38.769 -8.475 53.430 1.00 97.29 C
|
| 538 |
+
ATOM 538 CD2 TRP A 63 40.797 -8.992 54.226 1.00 97.29 C
|
| 539 |
+
ATOM 539 CE2 TRP A 63 40.632 -9.615 52.970 1.00 97.29 C
|
| 540 |
+
ATOM 540 CE3 TRP A 63 42.000 -9.174 54.921 1.00 97.29 C
|
| 541 |
+
ATOM 541 CG TRP A 63 39.595 -8.268 54.500 1.00 97.29 C
|
| 542 |
+
ATOM 542 CH2 TRP A 63 42.795 -10.569 53.094 1.00 97.29 C
|
| 543 |
+
ATOM 543 CZ2 TRP A 63 41.628 -10.408 52.392 1.00 97.29 C
|
| 544 |
+
ATOM 544 CZ3 TRP A 63 42.990 -9.963 54.345 1.00 97.29 C
|
| 545 |
+
ATOM 545 N TRP A 63 39.904 -5.484 57.068 1.00 97.29 N
|
| 546 |
+
ATOM 546 NE1 TRP A 63 39.388 -9.285 52.506 1.00 97.29 N
|
| 547 |
+
ATOM 547 O TRP A 63 39.856 -5.171 53.534 1.00 97.29 O
|
| 548 |
+
ATOM 548 C ALA A 64 37.308 -2.207 54.956 1.00 97.93 C
|
| 549 |
+
ATOM 549 CA ALA A 64 37.662 -3.502 54.229 1.00 97.93 C
|
| 550 |
+
ATOM 550 CB ALA A 64 36.403 -4.147 53.654 1.00 97.93 C
|
| 551 |
+
ATOM 551 N ALA A 64 38.351 -4.432 55.119 1.00 97.93 N
|
| 552 |
+
ATOM 552 O ALA A 64 37.168 -2.194 56.181 1.00 97.93 O
|
| 553 |
+
ATOM 553 C ALA A 65 35.419 0.070 55.467 1.00 98.31 C
|
| 554 |
+
ATOM 554 CA ALA A 65 36.744 0.149 54.713 1.00 98.31 C
|
| 555 |
+
ATOM 555 CB ALA A 65 36.660 1.191 53.601 1.00 98.31 C
|
| 556 |
+
ATOM 556 N ALA A 65 37.115 -1.153 54.165 1.00 98.31 N
|
| 557 |
+
ATOM 557 O ALA A 65 35.219 0.774 56.459 1.00 98.31 O
|
| 558 |
+
ATOM 558 C SER A 66 33.343 -1.310 57.052 1.00 98.24 C
|
| 559 |
+
ATOM 559 CA SER A 66 33.242 -0.892 55.588 1.00 98.24 C
|
| 560 |
+
ATOM 560 CB SER A 66 32.402 -1.910 54.817 1.00 98.24 C
|
| 561 |
+
ATOM 561 N SER A 66 34.563 -0.756 54.984 1.00 98.24 N
|
| 562 |
+
ATOM 562 O SER A 66 32.539 -0.882 57.882 1.00 98.24 O
|
| 563 |
+
ATOM 563 OG SER A 66 33.073 -3.156 54.731 1.00 98.24 O
|
| 564 |
+
ATOM 564 C GLU A 67 34.931 -1.324 59.651 1.00 98.44 C
|
| 565 |
+
ATOM 565 CA GLU A 67 34.534 -2.504 58.768 1.00 98.44 C
|
| 566 |
+
ATOM 566 CB GLU A 67 35.604 -3.596 58.838 1.00 98.44 C
|
| 567 |
+
ATOM 567 CD GLU A 67 36.314 -5.935 58.146 1.00 98.44 C
|
| 568 |
+
ATOM 568 CG GLU A 67 35.221 -4.879 58.116 1.00 98.44 C
|
| 569 |
+
ATOM 569 N GLU A 67 34.320 -2.082 57.388 1.00 98.44 N
|
| 570 |
+
ATOM 570 O GLU A 67 34.432 -1.182 60.769 1.00 98.44 O
|
| 571 |
+
ATOM 571 OE1 GLU A 67 36.007 -7.133 57.955 1.00 98.44 O
|
| 572 |
+
ATOM 572 OE2 GLU A 67 37.488 -5.561 58.363 1.00 98.44 O
|
| 573 |
+
ATOM 573 C CYS A 68 35.024 1.674 60.065 1.00 98.75 C
|
| 574 |
+
ATOM 574 CA CYS A 68 36.185 0.702 59.893 1.00 98.75 C
|
| 575 |
+
ATOM 575 CB CYS A 68 37.338 1.394 59.166 1.00 98.75 C
|
| 576 |
+
ATOM 576 N CYS A 68 35.764 -0.490 59.164 1.00 98.75 N
|
| 577 |
+
ATOM 577 O CYS A 68 34.808 2.202 61.157 1.00 98.75 O
|
| 578 |
+
ATOM 578 SG CYS A 68 37.924 2.891 59.990 1.00 98.75 S
|
| 579 |
+
ATOM 579 C MET A 69 32.102 2.234 60.136 1.00 98.67 C
|
| 580 |
+
ATOM 580 CA MET A 69 33.102 2.739 59.101 1.00 98.67 C
|
| 581 |
+
ATOM 581 CB MET A 69 32.432 2.831 57.729 1.00 98.67 C
|
| 582 |
+
ATOM 582 CE MET A 69 32.162 2.228 54.535 1.00 98.67 C
|
| 583 |
+
ATOM 583 CG MET A 69 33.229 3.630 56.710 1.00 98.67 C
|
| 584 |
+
ATOM 584 N MET A 69 34.276 1.874 59.043 1.00 98.67 N
|
| 585 |
+
ATOM 585 O MET A 69 31.487 3.027 60.851 1.00 98.67 O
|
| 586 |
+
ATOM 586 SD MET A 69 32.291 3.927 55.161 1.00 98.67 S
|
| 587 |
+
ATOM 587 C GLN A 70 31.543 0.669 62.599 1.00 98.71 C
|
| 588 |
+
ATOM 588 CA GLN A 70 31.077 0.367 61.178 1.00 98.71 C
|
| 589 |
+
ATOM 589 CB GLN A 70 30.981 -1.145 60.967 1.00 98.71 C
|
| 590 |
+
ATOM 590 CD GLN A 70 28.530 -1.400 61.550 1.00 98.71 C
|
| 591 |
+
ATOM 591 CG GLN A 70 29.953 -1.827 61.860 1.00 98.71 C
|
| 592 |
+
ATOM 592 N GLN A 70 31.972 0.965 60.193 1.00 98.71 N
|
| 593 |
+
ATOM 593 NE2 GLN A 70 27.795 -0.993 62.579 1.00 98.71 N
|
| 594 |
+
ATOM 594 O GLN A 70 30.726 0.941 63.481 1.00 98.71 O
|
| 595 |
+
ATOM 595 OE1 GLN A 70 28.097 -1.435 60.394 1.00 98.71 O
|
| 596 |
+
ATOM 596 C ASP A 71 33.092 2.398 64.523 1.00 98.85 C
|
| 597 |
+
ATOM 597 CA ASP A 71 33.353 0.939 64.152 1.00 98.85 C
|
| 598 |
+
ATOM 598 CB ASP A 71 34.853 0.645 64.204 1.00 98.85 C
|
| 599 |
+
ATOM 599 CG ASP A 71 35.161 -0.821 64.462 1.00 98.85 C
|
| 600 |
+
ATOM 600 N ASP A 71 32.815 0.630 62.831 1.00 98.85 N
|
| 601 |
+
ATOM 601 O ASP A 71 32.698 2.695 65.652 1.00 98.85 O
|
| 602 |
+
ATOM 602 OD1 ASP A 71 34.235 -1.587 64.807 1.00 98.85 O
|
| 603 |
+
ATOM 603 OD2 ASP A 71 36.340 -1.211 64.322 1.00 98.85 O
|
| 604 |
+
ATOM 604 C PHE A 72 31.450 4.887 64.161 1.00 98.87 C
|
| 605 |
+
ATOM 605 CA PHE A 72 32.933 4.741 63.839 1.00 98.87 C
|
| 606 |
+
ATOM 606 CB PHE A 72 33.296 5.611 62.632 1.00 98.87 C
|
| 607 |
+
ATOM 607 CD1 PHE A 72 35.194 6.953 63.592 1.00 98.87 C
|
| 608 |
+
ATOM 608 CD2 PHE A 72 35.609 5.623 61.648 1.00 98.87 C
|
| 609 |
+
ATOM 609 CE1 PHE A 72 36.520 7.382 63.587 1.00 98.87 C
|
| 610 |
+
ATOM 610 CE2 PHE A 72 36.936 6.047 61.638 1.00 98.87 C
|
| 611 |
+
ATOM 611 CG PHE A 72 34.729 6.072 62.624 1.00 98.87 C
|
| 612 |
+
ATOM 612 CZ PHE A 72 37.388 6.927 62.607 1.00 98.87 C
|
| 613 |
+
ATOM 613 N PHE A 72 33.273 3.346 63.587 1.00 98.87 N
|
| 614 |
+
ATOM 614 O PHE A 72 31.083 5.551 65.132 1.00 98.87 O
|
| 615 |
+
ATOM 615 C ASN A 73 28.833 3.739 65.012 1.00 98.79 C
|
| 616 |
+
ATOM 616 CA ASN A 73 29.199 4.306 63.643 1.00 98.79 C
|
| 617 |
+
ATOM 617 CB ASN A 73 28.436 3.566 62.542 1.00 98.79 C
|
| 618 |
+
ATOM 618 CG ASN A 73 28.457 4.306 61.218 1.00 98.79 C
|
| 619 |
+
ATOM 619 N ASN A 73 30.637 4.238 63.402 1.00 98.79 N
|
| 620 |
+
ATOM 620 ND2 ASN A 73 28.180 3.593 60.134 1.00 98.79 N
|
| 621 |
+
ATOM 621 O ASN A 73 27.987 4.298 65.712 1.00 98.79 O
|
| 622 |
+
ATOM 622 OD1 ASN A 73 28.720 5.511 61.172 1.00 98.79 O
|
| 623 |
+
ATOM 623 C THR A 74 29.579 3.054 67.755 1.00 98.85 C
|
| 624 |
+
ATOM 624 CA THR A 74 29.210 2.076 66.643 1.00 98.85 C
|
| 625 |
+
ATOM 625 CB THR A 74 30.020 0.778 66.807 1.00 98.85 C
|
| 626 |
+
ATOM 626 CG2 THR A 74 29.860 0.203 68.210 1.00 98.85 C
|
| 627 |
+
ATOM 627 N THR A 74 29.433 2.677 65.332 1.00 98.85 N
|
| 628 |
+
ATOM 628 O THR A 74 28.830 3.217 68.720 1.00 98.85 O
|
| 629 |
+
ATOM 629 OG1 THR A 74 29.563 -0.187 65.852 1.00 98.85 O
|
| 630 |
+
ATOM 630 C MET A 75 30.097 5.792 68.767 1.00 98.85 C
|
| 631 |
+
ATOM 631 CA MET A 75 31.122 4.678 68.591 1.00 98.85 C
|
| 632 |
+
ATOM 632 CB MET A 75 32.475 5.270 68.192 1.00 98.85 C
|
| 633 |
+
ATOM 633 CE MET A 75 33.816 8.235 67.393 1.00 98.85 C
|
| 634 |
+
ATOM 634 CG MET A 75 33.039 6.251 69.208 1.00 98.85 C
|
| 635 |
+
ATOM 635 N MET A 75 30.673 3.708 67.597 1.00 98.85 N
|
| 636 |
+
ATOM 636 O MET A 75 29.699 6.104 69.891 1.00 98.85 O
|
| 637 |
+
ATOM 637 SD MET A 75 34.549 7.099 68.604 1.00 98.85 S
|
| 638 |
+
ATOM 638 C PHE A 76 27.332 6.937 68.331 1.00 98.82 C
|
| 639 |
+
ATOM 639 CA PHE A 76 28.661 7.437 67.777 1.00 98.82 C
|
| 640 |
+
ATOM 640 CB PHE A 76 28.453 8.056 66.392 1.00 98.82 C
|
| 641 |
+
ATOM 641 CD1 PHE A 76 30.185 9.870 66.584 1.00 98.82 C
|
| 642 |
+
ATOM 642 CD2 PHE A 76 30.249 8.432 64.674 1.00 98.82 C
|
| 643 |
+
ATOM 643 CE1 PHE A 76 31.297 10.561 66.106 1.00 98.82 C
|
| 644 |
+
ATOM 644 CE2 PHE A 76 31.358 9.119 64.190 1.00 98.82 C
|
| 645 |
+
ATOM 645 CG PHE A 76 29.652 8.801 65.873 1.00 98.82 C
|
| 646 |
+
ATOM 646 CZ PHE A 76 31.881 10.183 64.907 1.00 98.82 C
|
| 647 |
+
ATOM 647 N PHE A 76 29.635 6.355 67.715 1.00 98.82 N
|
| 648 |
+
ATOM 648 O PHE A 76 26.744 7.569 69.212 1.00 98.82 O
|
| 649 |
+
ATOM 649 C THR A 77 25.660 4.964 69.814 1.00 98.76 C
|
| 650 |
+
ATOM 650 CA THR A 77 25.632 5.259 68.318 1.00 98.76 C
|
| 651 |
+
ATOM 651 CB THR A 77 25.292 3.972 67.544 1.00 98.76 C
|
| 652 |
+
ATOM 652 CG2 THR A 77 23.984 3.362 68.038 1.00 98.76 C
|
| 653 |
+
ATOM 653 N THR A 77 26.905 5.821 67.879 1.00 98.76 N
|
| 654 |
+
ATOM 654 O THR A 77 24.706 5.275 70.532 1.00 98.76 O
|
| 655 |
+
ATOM 655 OG1 THR A 77 25.167 4.279 66.150 1.00 98.76 O
|
| 656 |
+
ATOM 656 C ASN A 78 26.716 5.389 72.527 1.00 98.80 C
|
| 657 |
+
ATOM 657 CA ASN A 78 26.861 4.101 71.721 1.00 98.80 C
|
| 658 |
+
ATOM 658 CB ASN A 78 28.208 3.438 72.018 1.00 98.80 C
|
| 659 |
+
ATOM 659 CG ASN A 78 28.244 1.980 71.608 1.00 98.80 C
|
| 660 |
+
ATOM 660 N ASN A 78 26.713 4.343 70.291 1.00 98.80 N
|
| 661 |
+
ATOM 661 ND2 ASN A 78 29.442 1.407 71.555 1.00 98.80 N
|
| 662 |
+
ATOM 662 O ASN A 78 26.059 5.404 73.570 1.00 98.80 O
|
| 663 |
+
ATOM 663 OD1 ASN A 78 27.205 1.371 71.339 1.00 98.80 O
|
| 664 |
+
ATOM 664 C CYS A 79 25.851 8.190 72.784 1.00 98.77 C
|
| 665 |
+
ATOM 665 CA CYS A 79 27.300 7.728 72.682 1.00 98.77 C
|
| 666 |
+
ATOM 666 CB CYS A 79 28.126 8.774 71.935 1.00 98.77 C
|
| 667 |
+
ATOM 667 N CYS A 79 27.389 6.434 72.016 1.00 98.77 N
|
| 668 |
+
ATOM 668 O CYS A 79 25.401 8.607 73.853 1.00 98.77 O
|
| 669 |
+
ATOM 669 SG CYS A 79 28.117 10.403 72.716 1.00 98.77 S
|
| 670 |
+
ATOM 670 C TYR A 80 22.759 7.664 72.506 1.00 98.74 C
|
| 671 |
+
ATOM 671 CA TYR A 80 23.705 8.551 71.703 1.00 98.74 C
|
| 672 |
+
ATOM 672 CB TYR A 80 23.234 8.634 70.249 1.00 98.74 C
|
| 673 |
+
ATOM 673 CD1 TYR A 80 24.711 10.654 69.908 1.00 98.74 C
|
| 674 |
+
ATOM 674 CD2 TYR A 80 24.290 9.230 68.036 1.00 98.74 C
|
| 675 |
+
ATOM 675 CE1 TYR A 80 25.502 11.477 69.113 1.00 98.74 C
|
| 676 |
+
ATOM 676 CE2 TYR A 80 25.080 10.044 67.231 1.00 98.74 C
|
| 677 |
+
ATOM 677 CG TYR A 80 24.094 9.522 69.381 1.00 98.74 C
|
| 678 |
+
ATOM 678 CZ TYR A 80 25.681 11.163 67.778 1.00 98.74 C
|
| 679 |
+
ATOM 679 N TYR A 80 25.073 8.052 71.772 1.00 98.74 N
|
| 680 |
+
ATOM 680 O TYR A 80 21.763 8.143 73.053 1.00 98.74 O
|
| 681 |
+
ATOM 681 OH TYR A 80 26.463 11.974 66.986 1.00 98.74 O
|
| 682 |
+
ATOM 682 C ILE A 81 22.397 5.748 74.876 1.00 98.67 C
|
| 683 |
+
ATOM 683 CA ILE A 81 22.207 5.519 73.379 1.00 98.67 C
|
| 684 |
+
ATOM 684 CB ILE A 81 22.542 4.055 73.014 1.00 98.67 C
|
| 685 |
+
ATOM 685 CD1 ILE A 81 22.480 2.373 71.081 1.00 98.67 C
|
| 686 |
+
ATOM 686 CG1 ILE A 81 22.003 3.715 71.619 1.00 98.67 C
|
| 687 |
+
ATOM 687 CG2 ILE A 81 21.981 3.094 74.067 1.00 98.67 C
|
| 688 |
+
ATOM 688 N ILE A 81 23.033 6.458 72.628 1.00 98.67 N
|
| 689 |
+
ATOM 689 O ILE A 81 21.427 5.748 75.639 1.00 98.67 O
|
| 690 |
+
ATOM 690 C TYR A 82 23.623 7.368 77.282 1.00 98.61 C
|
| 691 |
+
ATOM 691 CA TYR A 82 23.898 5.994 76.681 1.00 98.61 C
|
| 692 |
+
ATOM 692 CB TYR A 82 25.359 5.603 76.921 1.00 98.61 C
|
| 693 |
+
ATOM 693 CD1 TYR A 82 26.382 6.448 79.070 1.00 98.61 C
|
| 694 |
+
ATOM 694 CD2 TYR A 82 25.379 4.279 79.068 1.00 98.61 C
|
| 695 |
+
ATOM 695 CE1 TYR A 82 26.711 6.302 80.415 1.00 98.61 C
|
| 696 |
+
ATOM 696 CE2 TYR A 82 25.704 4.122 80.412 1.00 98.61 C
|
| 697 |
+
ATOM 697 CG TYR A 82 25.712 5.440 78.380 1.00 98.61 C
|
| 698 |
+
ATOM 698 CZ TYR A 82 26.368 5.137 81.075 1.00 98.61 C
|
| 699 |
+
ATOM 699 N TYR A 82 23.590 5.976 75.255 1.00 98.61 N
|
| 700 |
+
ATOM 700 O TYR A 82 23.326 7.484 78.473 1.00 98.61 O
|
| 701 |
+
ATOM 701 OH TYR A 82 26.692 4.988 82.405 1.00 98.61 O
|
| 702 |
+
ATOM 702 C ASN A 83 22.358 10.496 76.735 1.00 98.32 C
|
| 703 |
+
ATOM 703 CA ASN A 83 23.666 9.801 77.103 1.00 98.32 C
|
| 704 |
+
ATOM 704 CB ASN A 83 24.860 10.622 76.612 1.00 98.32 C
|
| 705 |
+
ATOM 705 CG ASN A 83 26.191 10.011 77.007 1.00 98.32 C
|
| 706 |
+
ATOM 706 N ASN A 83 23.722 8.446 76.566 1.00 98.32 N
|
| 707 |
+
ATOM 707 ND2 ASN A 83 26.832 9.330 76.065 1.00 98.32 N
|
| 708 |
+
ATOM 708 O ASN A 83 21.767 10.204 75.694 1.00 98.32 O
|
| 709 |
+
ATOM 709 OD1 ASN A 83 26.638 10.149 78.148 1.00 98.32 O
|
| 710 |
+
ATOM 710 C LYS A 84 21.131 13.281 76.100 1.00 98.29 C
|
| 711 |
+
ATOM 711 CA LYS A 84 20.801 12.275 77.197 1.00 98.29 C
|
| 712 |
+
ATOM 712 CB LYS A 84 20.318 13.006 78.451 1.00 98.29 C
|
| 713 |
+
ATOM 713 CD LYS A 84 19.390 12.865 80.787 1.00 98.29 C
|
| 714 |
+
ATOM 714 CE LYS A 84 18.975 11.940 81.923 1.00 98.29 C
|
| 715 |
+
ATOM 715 CG LYS A 84 19.853 12.080 79.566 1.00 98.29 C
|
| 716 |
+
ATOM 716 N LYS A 84 21.956 11.436 77.506 1.00 98.29 N
|
| 717 |
+
ATOM 717 NZ LYS A 84 18.589 12.704 83.147 1.00 98.29 N
|
| 718 |
+
ATOM 718 O LYS A 84 22.241 13.815 76.053 1.00 98.29 O
|
| 719 |
+
ATOM 719 C PRO A 85 20.927 15.871 74.597 1.00 97.76 C
|
| 720 |
+
ATOM 720 CA PRO A 85 20.390 14.519 74.133 1.00 97.76 C
|
| 721 |
+
ATOM 721 CB PRO A 85 19.011 14.669 73.488 1.00 97.76 C
|
| 722 |
+
ATOM 722 CD PRO A 85 18.711 12.901 75.129 1.00 97.76 C
|
| 723 |
+
ATOM 723 CG PRO A 85 18.317 13.374 73.761 1.00 97.76 C
|
| 724 |
+
ATOM 724 N PRO A 85 20.144 13.596 75.244 1.00 97.76 N
|
| 725 |
+
ATOM 725 O PRO A 85 21.581 16.578 73.826 1.00 97.76 O
|
| 726 |
+
ATOM 726 C THR A 86 22.442 17.577 76.909 1.00 98.01 C
|
| 727 |
+
ATOM 727 CA THR A 86 21.033 17.581 76.323 1.00 98.01 C
|
| 728 |
+
ATOM 728 CB THR A 86 20.032 18.064 77.388 1.00 98.01 C
|
| 729 |
+
ATOM 729 CG2 THR A 86 18.676 18.380 76.766 1.00 98.01 C
|
| 730 |
+
ATOM 730 N THR A 86 20.677 16.258 75.823 1.00 98.01 N
|
| 731 |
+
ATOM 731 O THR A 86 22.973 18.628 77.269 1.00 98.01 O
|
| 732 |
+
ATOM 732 OG1 THR A 86 19.864 17.040 78.377 1.00 98.01 O
|
| 733 |
+
ATOM 733 C ASP A 87 25.464 16.896 76.600 1.00 98.00 C
|
| 734 |
+
ATOM 734 CA ASP A 87 24.414 16.319 77.547 1.00 98.00 C
|
| 735 |
+
ATOM 735 CB ASP A 87 24.740 14.859 77.868 1.00 98.00 C
|
| 736 |
+
ATOM 736 CG ASP A 87 23.920 14.307 79.020 1.00 98.00 C
|
| 737 |
+
ATOM 737 N ASP A 87 23.075 16.431 76.977 1.00 98.00 N
|
| 738 |
+
ATOM 738 O ASP A 87 25.392 16.693 75.387 1.00 98.00 O
|
| 739 |
+
ATOM 739 OD1 ASP A 87 23.246 15.093 79.721 1.00 98.00 O
|
| 740 |
+
ATOM 740 OD2 ASP A 87 23.949 13.076 79.231 1.00 98.00 O
|
| 741 |
+
ATOM 741 C ASP A 88 28.282 17.068 75.531 1.00 98.09 C
|
| 742 |
+
ATOM 742 CA ASP A 88 27.566 18.094 76.407 1.00 98.09 C
|
| 743 |
+
ATOM 743 CB ASP A 88 28.568 18.781 77.338 1.00 98.09 C
|
| 744 |
+
ATOM 744 CG ASP A 88 28.002 20.021 78.006 1.00 98.09 C
|
| 745 |
+
ATOM 745 N ASP A 88 26.495 17.470 77.177 1.00 98.09 N
|
| 746 |
+
ATOM 746 O ASP A 88 28.677 17.374 74.404 1.00 98.09 O
|
| 747 |
+
ATOM 747 OD1 ASP A 88 27.061 20.634 77.457 1.00 98.09 O
|
| 748 |
+
ATOM 748 OD2 ASP A 88 28.503 20.391 79.090 1.00 98.09 O
|
| 749 |
+
ATOM 749 C ILE A 89 28.437 14.472 74.028 1.00 98.37 C
|
| 750 |
+
ATOM 750 CA ILE A 89 29.166 14.811 75.326 1.00 98.37 C
|
| 751 |
+
ATOM 751 CB ILE A 89 29.332 13.544 76.194 1.00 98.37 C
|
| 752 |
+
ATOM 752 CD1 ILE A 89 30.961 11.601 76.566 1.00 98.37 C
|
| 753 |
+
ATOM 753 CG1 ILE A 89 30.387 12.613 75.584 1.00 98.37 C
|
| 754 |
+
ATOM 754 CG2 ILE A 89 27.991 12.820 76.357 1.00 98.37 C
|
| 755 |
+
ATOM 755 N ILE A 89 28.439 15.855 76.040 1.00 98.37 N
|
| 756 |
+
ATOM 756 O ILE A 89 29.068 14.120 73.028 1.00 98.37 O
|
| 757 |
+
ATOM 757 C VAL A 90 26.579 15.448 71.820 1.00 98.61 C
|
| 758 |
+
ATOM 758 CA VAL A 90 26.330 14.349 72.852 1.00 98.61 C
|
| 759 |
+
ATOM 759 CB VAL A 90 24.824 14.259 73.181 1.00 98.61 C
|
| 760 |
+
ATOM 760 CG1 VAL A 90 23.993 14.221 71.901 1.00 98.61 C
|
| 761 |
+
ATOM 761 CG2 VAL A 90 24.539 13.030 74.043 1.00 98.61 C
|
| 762 |
+
ATOM 762 N VAL A 90 27.126 14.606 74.048 1.00 98.61 N
|
| 763 |
+
ATOM 763 O VAL A 90 26.729 15.166 70.629 1.00 98.61 O
|
| 764 |
+
ATOM 764 C LEU A 91 28.372 17.546 70.742 1.00 98.28 C
|
| 765 |
+
ATOM 765 CA LEU A 91 27.000 17.755 71.375 1.00 98.28 C
|
| 766 |
+
ATOM 766 CB LEU A 91 26.971 19.087 72.129 1.00 98.28 C
|
| 767 |
+
ATOM 767 CD1 LEU A 91 26.332 20.565 70.207 1.00 98.28 C
|
| 768 |
+
ATOM 768 CD2 LEU A 91 27.434 21.552 72.234 1.00 98.28 C
|
| 769 |
+
ATOM 769 CG LEU A 91 27.345 20.332 71.324 1.00 98.28 C
|
| 770 |
+
ATOM 770 N LEU A 91 26.667 16.653 72.270 1.00 98.28 N
|
| 771 |
+
ATOM 771 O LEU A 91 28.550 17.777 69.543 1.00 98.28 O
|
| 772 |
+
ATOM 772 C MET A 92 30.612 15.773 69.988 1.00 98.76 C
|
| 773 |
+
ATOM 773 CA MET A 92 30.624 16.891 71.025 1.00 98.76 C
|
| 774 |
+
ATOM 774 CB MET A 92 31.558 16.525 72.180 1.00 98.76 C
|
| 775 |
+
ATOM 775 CE MET A 92 32.743 18.640 75.609 1.00 98.76 C
|
| 776 |
+
ATOM 776 CG MET A 92 31.761 17.648 73.183 1.00 98.76 C
|
| 777 |
+
ATOM 777 N MET A 92 29.275 17.157 71.519 1.00 98.76 N
|
| 778 |
+
ATOM 778 O MET A 92 31.231 15.895 68.930 1.00 98.76 O
|
| 779 |
+
ATOM 779 SD MET A 92 32.882 17.170 74.555 1.00 98.76 S
|
| 780 |
+
ATOM 780 C ALA A 93 29.107 14.060 68.007 1.00 98.85 C
|
| 781 |
+
ATOM 781 CA ALA A 93 29.766 13.615 69.309 1.00 98.85 C
|
| 782 |
+
ATOM 782 CB ALA A 93 28.974 12.473 69.940 1.00 98.85 C
|
| 783 |
+
ATOM 783 N ALA A 93 29.886 14.730 70.245 1.00 98.85 N
|
| 784 |
+
ATOM 784 O ALA A 93 29.564 13.706 66.918 1.00 98.85 O
|
| 785 |
+
ATOM 785 C GLN A 94 28.287 16.172 66.069 1.00 98.80 C
|
| 786 |
+
ATOM 786 CA GLN A 94 27.360 15.342 66.953 1.00 98.80 C
|
| 787 |
+
ATOM 787 CB GLN A 94 26.140 16.170 67.358 1.00 98.80 C
|
| 788 |
+
ATOM 788 CD GLN A 94 23.858 16.192 68.455 1.00 98.80 C
|
| 789 |
+
ATOM 789 CG GLN A 94 24.989 15.339 67.909 1.00 98.80 C
|
| 790 |
+
ATOM 790 N GLN A 94 28.062 14.851 68.134 1.00 98.80 N
|
| 791 |
+
ATOM 791 NE2 GLN A 94 22.667 15.609 68.549 1.00 98.80 N
|
| 792 |
+
ATOM 792 O GLN A 94 28.256 16.051 64.842 1.00 98.80 O
|
| 793 |
+
ATOM 793 OE1 GLN A 94 24.053 17.365 68.790 1.00 98.80 O
|
| 794 |
+
ATOM 794 C THR A 95 31.018 16.896 65.214 1.00 98.80 C
|
| 795 |
+
ATOM 795 CA THR A 95 29.996 17.773 65.933 1.00 98.80 C
|
| 796 |
+
ATOM 796 CB THR A 95 30.727 18.763 66.859 1.00 98.80 C
|
| 797 |
+
ATOM 797 CG2 THR A 95 31.748 19.588 66.084 1.00 98.80 C
|
| 798 |
+
ATOM 798 N THR A 95 29.045 16.954 66.679 1.00 98.80 N
|
| 799 |
+
ATOM 799 O THR A 95 31.278 17.087 64.024 1.00 98.80 O
|
| 800 |
+
ATOM 800 OG1 THR A 95 29.769 19.646 67.456 1.00 98.80 O
|
| 801 |
+
ATOM 801 C LEU A 96 31.891 14.189 64.188 1.00 98.86 C
|
| 802 |
+
ATOM 802 CA LEU A 96 32.531 15.024 65.293 1.00 98.86 C
|
| 803 |
+
ATOM 803 CB LEU A 96 33.136 14.105 66.358 1.00 98.86 C
|
| 804 |
+
ATOM 804 CD1 LEU A 96 34.510 13.759 68.426 1.00 98.86 C
|
| 805 |
+
ATOM 805 CD2 LEU A 96 35.312 15.324 66.637 1.00 98.86 C
|
| 806 |
+
ATOM 806 CG LEU A 96 34.092 14.761 67.356 1.00 98.86 C
|
| 807 |
+
ATOM 807 N LEU A 96 31.557 15.930 65.891 1.00 98.86 N
|
| 808 |
+
ATOM 808 O LEU A 96 32.510 13.948 63.149 1.00 98.86 O
|
| 809 |
+
ATOM 809 C GLU A 97 29.766 13.787 62.127 1.00 98.85 C
|
| 810 |
+
ATOM 810 CA GLU A 97 29.996 12.990 63.407 1.00 98.85 C
|
| 811 |
+
ATOM 811 CB GLU A 97 28.662 12.476 63.955 1.00 98.85 C
|
| 812 |
+
ATOM 812 CD GLU A 97 26.661 10.950 63.609 1.00 98.85 C
|
| 813 |
+
ATOM 813 CG GLU A 97 27.934 11.529 63.013 1.00 98.85 C
|
| 814 |
+
ATOM 814 N GLU A 97 30.689 13.791 64.411 1.00 98.85 N
|
| 815 |
+
ATOM 815 O GLU A 97 29.910 13.255 61.023 1.00 98.85 O
|
| 816 |
+
ATOM 816 OE1 GLU A 97 26.361 9.760 63.362 1.00 98.85 O
|
| 817 |
+
ATOM 817 OE2 GLU A 97 25.957 11.693 64.328 1.00 98.85 O
|
| 818 |
+
ATOM 818 C LYS A 98 30.509 15.934 60.290 1.00 98.74 C
|
| 819 |
+
ATOM 819 CA LYS A 98 29.227 15.854 61.114 1.00 98.74 C
|
| 820 |
+
ATOM 820 CB LYS A 98 28.788 17.257 61.539 1.00 98.74 C
|
| 821 |
+
ATOM 821 CD LYS A 98 27.961 19.537 60.863 1.00 98.74 C
|
| 822 |
+
ATOM 822 CE LYS A 98 27.655 20.472 59.701 1.00 98.74 C
|
| 823 |
+
ATOM 823 CG LYS A 98 28.446 18.177 60.376 1.00 98.74 C
|
| 824 |
+
ATOM 824 N LYS A 98 29.402 14.996 62.282 1.00 98.74 N
|
| 825 |
+
ATOM 825 NZ LYS A 98 27.158 21.798 60.172 1.00 98.74 N
|
| 826 |
+
ATOM 826 O LYS A 98 30.475 15.814 59.065 1.00 98.74 O
|
| 827 |
+
ATOM 827 C ILE A 99 33.207 14.806 59.605 1.00 98.70 C
|
| 828 |
+
ATOM 828 CA ILE A 99 32.904 16.167 60.229 1.00 98.70 C
|
| 829 |
+
ATOM 829 CB ILE A 99 34.036 16.577 61.197 1.00 98.70 C
|
| 830 |
+
ATOM 830 CD1 ILE A 99 34.719 18.403 62.860 1.00 98.70 C
|
| 831 |
+
ATOM 831 CG1 ILE A 99 33.820 18.010 61.695 1.00 98.70 C
|
| 832 |
+
ATOM 832 CG2 ILE A 99 35.403 16.433 60.520 1.00 98.70 C
|
| 833 |
+
ATOM 833 N ILE A 99 31.613 16.123 60.906 1.00 98.70 N
|
| 834 |
+
ATOM 834 O ILE A 99 33.695 14.728 58.476 1.00 98.70 O
|
| 835 |
+
ATOM 835 C PHE A 100 32.352 12.156 58.561 1.00 98.81 C
|
| 836 |
+
ATOM 836 CA PHE A 100 33.102 12.358 59.872 1.00 98.81 C
|
| 837 |
+
ATOM 837 CB PHE A 100 32.616 11.350 60.917 1.00 98.81 C
|
| 838 |
+
ATOM 838 CD1 PHE A 100 31.380 9.325 60.078 1.00 98.81 C
|
| 839 |
+
ATOM 839 CD2 PHE A 100 33.757 9.198 60.298 1.00 98.81 C
|
| 840 |
+
ATOM 840 CE1 PHE A 100 31.347 8.010 59.619 1.00 98.81 C
|
| 841 |
+
ATOM 841 CE2 PHE A 100 33.732 7.883 59.839 1.00 98.81 C
|
| 842 |
+
ATOM 842 CG PHE A 100 32.584 9.930 60.421 1.00 98.81 C
|
| 843 |
+
ATOM 843 CZ PHE A 100 32.526 7.291 59.501 1.00 98.81 C
|
| 844 |
+
ATOM 844 N PHE A 100 32.935 13.722 60.359 1.00 98.81 N
|
| 845 |
+
ATOM 845 O PHE A 100 32.943 11.755 57.556 1.00 98.81 O
|
| 846 |
+
ATOM 846 C LEU A 101 30.755 13.229 56.169 1.00 98.56 C
|
| 847 |
+
ATOM 847 CA LEU A 101 30.264 12.372 57.330 1.00 98.56 C
|
| 848 |
+
ATOM 848 CB LEU A 101 28.811 12.721 57.660 1.00 98.56 C
|
| 849 |
+
ATOM 849 CD1 LEU A 101 26.716 12.328 58.980 1.00 98.56 C
|
| 850 |
+
ATOM 850 CD2 LEU A 101 27.925 10.389 57.944 1.00 98.56 C
|
| 851 |
+
ATOM 851 CG LEU A 101 28.077 11.759 58.596 1.00 98.56 C
|
| 852 |
+
ATOM 852 N LEU A 101 31.112 12.552 58.505 1.00 98.56 N
|
| 853 |
+
ATOM 853 O LEU A 101 30.775 12.776 55.023 1.00 98.56 O
|
| 854 |
+
ATOM 854 C GLN A 102 32.949 14.680 54.812 1.00 98.58 C
|
| 855 |
+
ATOM 855 CA GLN A 102 31.693 15.266 55.451 1.00 98.58 C
|
| 856 |
+
ATOM 856 CB GLN A 102 31.997 16.645 56.040 1.00 98.58 C
|
| 857 |
+
ATOM 857 CD GLN A 102 31.070 18.758 57.080 1.00 98.58 C
|
| 858 |
+
ATOM 858 CG GLN A 102 30.756 17.478 56.328 1.00 98.58 C
|
| 859 |
+
ATOM 859 N GLN A 102 31.161 14.376 56.478 1.00 98.58 N
|
| 860 |
+
ATOM 860 NE2 GLN A 102 30.093 19.656 57.154 1.00 98.58 N
|
| 861 |
+
ATOM 861 O GLN A 102 33.096 14.701 53.588 1.00 98.58 O
|
| 862 |
+
ATOM 862 OE1 GLN A 102 32.180 18.937 57.591 1.00 98.58 O
|
| 863 |
+
ATOM 863 C LYS A 103 34.799 12.329 54.326 1.00 98.45 C
|
| 864 |
+
ATOM 864 CA LYS A 103 35.059 13.621 55.097 1.00 98.45 C
|
| 865 |
+
ATOM 865 CB LYS A 103 36.046 13.361 56.236 1.00 98.45 C
|
| 866 |
+
ATOM 866 CD LYS A 103 37.452 15.431 55.954 1.00 98.45 C
|
| 867 |
+
ATOM 867 CE LYS A 103 37.901 16.742 56.585 1.00 98.45 C
|
| 868 |
+
ATOM 868 CG LYS A 103 36.570 14.626 56.900 1.00 98.45 C
|
| 869 |
+
ATOM 869 N LYS A 103 33.816 14.184 55.614 1.00 98.45 N
|
| 870 |
+
ATOM 870 NZ LYS A 103 38.521 17.656 55.580 1.00 98.45 N
|
| 871 |
+
ATOM 871 O LYS A 103 35.405 12.091 53.280 1.00 98.45 O
|
| 872 |
+
ATOM 872 C VAL A 104 32.998 10.510 52.801 1.00 98.37 C
|
| 873 |
+
ATOM 873 CA VAL A 104 33.622 10.246 54.169 1.00 98.37 C
|
| 874 |
+
ATOM 874 CB VAL A 104 32.669 9.391 55.035 1.00 98.37 C
|
| 875 |
+
ATOM 875 CG1 VAL A 104 32.033 8.280 54.201 1.00 98.37 C
|
| 876 |
+
ATOM 876 CG2 VAL A 104 33.418 8.804 56.230 1.00 98.37 C
|
| 877 |
+
ATOM 877 N VAL A 104 33.943 11.514 54.818 1.00 98.37 N
|
| 878 |
+
ATOM 878 O VAL A 104 33.212 9.746 51.857 1.00 98.37 O
|
| 879 |
+
ATOM 879 C ALA A 105 32.684 12.151 50.340 1.00 98.35 C
|
| 880 |
+
ATOM 880 CA ALA A 105 31.637 11.914 51.425 1.00 98.35 C
|
| 881 |
+
ATOM 881 CB ALA A 105 30.761 13.152 51.595 1.00 98.35 C
|
| 882 |
+
ATOM 882 N ALA A 105 32.267 11.557 52.693 1.00 98.35 N
|
| 883 |
+
ATOM 883 O ALA A 105 32.401 11.996 49.151 1.00 98.35 O
|
| 884 |
+
ATOM 884 C SER A 106 35.899 11.586 49.594 1.00 98.14 C
|
| 885 |
+
ATOM 885 CA SER A 106 34.954 12.775 49.742 1.00 98.14 C
|
| 886 |
+
ATOM 886 CB SER A 106 35.740 14.008 50.187 1.00 98.14 C
|
| 887 |
+
ATOM 887 N SER A 106 33.881 12.483 50.687 1.00 98.14 N
|
| 888 |
+
ATOM 888 O SER A 106 36.941 11.692 48.945 1.00 98.14 O
|
| 889 |
+
ATOM 889 OG SER A 106 34.902 15.150 50.230 1.00 98.14 O
|
| 890 |
+
ATOM 890 C MET A 107 36.324 8.653 48.738 1.00 98.43 C
|
| 891 |
+
ATOM 891 CA MET A 107 36.402 9.276 50.128 1.00 98.43 C
|
| 892 |
+
ATOM 892 CB MET A 107 35.959 8.259 51.182 1.00 98.43 C
|
| 893 |
+
ATOM 893 CE MET A 107 34.873 5.374 52.275 1.00 98.43 C
|
| 894 |
+
ATOM 894 CG MET A 107 36.886 7.060 51.307 1.00 98.43 C
|
| 895 |
+
ATOM 895 N MET A 107 35.586 10.483 50.205 1.00 98.43 N
|
| 896 |
+
ATOM 896 O MET A 107 35.268 8.674 48.103 1.00 98.43 O
|
| 897 |
+
ATOM 897 SD MET A 107 36.496 6.019 52.766 1.00 98.43 S
|
| 898 |
+
ATOM 898 C PRO A 108 36.263 6.325 46.938 1.00 98.17 C
|
| 899 |
+
ATOM 899 CA PRO A 108 37.429 7.311 46.972 1.00 98.17 C
|
| 900 |
+
ATOM 900 CB PRO A 108 38.769 6.574 46.900 1.00 98.17 C
|
| 901 |
+
ATOM 901 CD PRO A 108 38.921 7.971 48.886 1.00 98.17 C
|
| 902 |
+
ATOM 902 CG PRO A 108 39.699 7.390 47.740 1.00 98.17 C
|
| 903 |
+
ATOM 903 N PRO A 108 37.514 8.044 48.237 1.00 98.17 N
|
| 904 |
+
ATOM 904 O PRO A 108 36.053 5.579 47.897 1.00 98.17 O
|
| 905 |
+
ATOM 905 C GLN A 109 34.673 3.949 45.574 1.00 96.90 C
|
| 906 |
+
ATOM 906 CA GLN A 109 34.377 5.440 45.709 1.00 96.90 C
|
| 907 |
+
ATOM 907 CB GLN A 109 33.526 5.916 44.530 1.00 96.90 C
|
| 908 |
+
ATOM 908 CD GLN A 109 31.906 7.347 45.847 1.00 96.90 C
|
| 909 |
+
ATOM 909 CG GLN A 109 32.927 7.301 44.724 1.00 96.90 C
|
| 910 |
+
ATOM 910 N GLN A 109 35.610 6.215 45.798 1.00 96.90 N
|
| 911 |
+
ATOM 911 NE2 GLN A 109 31.848 8.474 46.550 1.00 96.90 N
|
| 912 |
+
ATOM 912 O GLN A 109 33.975 3.117 46.157 1.00 96.90 O
|
| 913 |
+
ATOM 913 OE1 GLN A 109 31.177 6.379 46.079 1.00 96.90 O
|
| 914 |
+
ATOM 914 C GLU A 110 37.168 1.881 45.438 1.00 97.77 C
|
| 915 |
+
ATOM 915 CA GLU A 110 36.008 2.279 44.528 1.00 97.77 C
|
| 916 |
+
ATOM 916 CB GLU A 110 36.385 2.044 43.063 1.00 97.77 C
|
| 917 |
+
ATOM 917 CD GLU A 110 35.566 1.677 40.687 1.00 97.77 C
|
| 918 |
+
ATOM 918 CG GLU A 110 35.193 2.036 42.117 1.00 97.77 C
|
| 919 |
+
ATOM 919 N GLU A 110 35.623 3.670 44.743 1.00 97.77 N
|
| 920 |
+
ATOM 920 O GLU A 110 38.153 2.613 45.554 1.00 97.77 O
|
| 921 |
+
ATOM 921 OE1 GLU A 110 34.670 1.657 39.813 1.00 97.77 O
|
| 922 |
+
ATOM 922 OE2 GLU A 110 36.764 1.413 40.439 1.00 97.77 O
|
| 923 |
+
ATOM 923 C GLU A 111 39.057 -0.540 46.137 1.00 97.70 C
|
| 924 |
+
ATOM 924 CA GLU A 111 38.056 0.291 46.934 1.00 97.70 C
|
| 925 |
+
ATOM 925 CB GLU A 111 37.473 -0.544 48.077 1.00 97.70 C
|
| 926 |
+
ATOM 926 CD GLU A 111 37.872 -1.485 50.403 1.00 97.70 C
|
| 927 |
+
ATOM 927 CG GLU A 111 38.499 -0.960 49.121 1.00 97.70 C
|
| 928 |
+
ATOM 928 N GLU A 111 36.991 0.802 46.077 1.00 97.70 N
|
| 929 |
+
ATOM 929 O GLU A 111 38.681 -1.514 45.482 1.00 97.70 O
|
| 930 |
+
ATOM 930 OE1 GLU A 111 38.580 -1.577 51.432 1.00 97.70 O
|
| 931 |
+
ATOM 931 OE2 GLU A 111 36.664 -1.809 50.378 1.00 97.70 O
|
| 932 |
+
ATOM 932 C GLN A 112 42.527 -1.117 46.415 1.00 97.56 C
|
| 933 |
+
ATOM 933 CA GLN A 112 41.357 -0.806 45.486 1.00 97.56 C
|
| 934 |
+
ATOM 934 CB GLN A 112 41.833 0.051 44.313 1.00 97.56 C
|
| 935 |
+
ATOM 935 CD GLN A 112 41.235 1.224 42.150 1.00 97.56 C
|
| 936 |
+
ATOM 936 CG GLN A 112 40.749 0.341 43.284 1.00 97.56 C
|
| 937 |
+
ATOM 937 N GLN A 112 40.277 -0.139 46.205 1.00 97.56 N
|
| 938 |
+
ATOM 938 NE2 GLN A 112 40.383 1.432 41.153 1.00 97.56 N
|
| 939 |
+
ATOM 939 O GLN A 112 42.863 -0.315 47.289 1.00 97.56 O
|
| 940 |
+
ATOM 940 OE1 GLN A 112 42.368 1.716 42.172 1.00 97.56 O
|
| 941 |
+
ATOM 941 C GLU A 113 45.484 -1.811 46.466 1.00 96.59 C
|
| 942 |
+
ATOM 942 CA GLU A 113 44.301 -2.675 46.896 1.00 96.59 C
|
| 943 |
+
ATOM 943 CB GLU A 113 44.639 -4.157 46.712 1.00 96.59 C
|
| 944 |
+
ATOM 944 CD GLU A 113 45.749 -6.190 47.756 1.00 96.59 C
|
| 945 |
+
ATOM 945 CG GLU A 113 45.696 -4.672 47.678 1.00 96.59 C
|
| 946 |
+
ATOM 946 N GLU A 113 43.094 -2.327 46.152 1.00 96.59 N
|
| 947 |
+
ATOM 947 O GLU A 113 45.653 -1.529 45.279 1.00 96.59 O
|
| 948 |
+
ATOM 948 OE1 GLU A 113 46.474 -6.727 48.622 1.00 96.59 O
|
| 949 |
+
ATOM 949 OE2 GLU A 113 45.059 -6.845 46.943 1.00 96.59 O
|
| 950 |
+
ATOM 950 C LEU A 114 48.697 -1.499 47.136 1.00 93.17 C
|
| 951 |
+
ATOM 951 CA LEU A 114 47.433 -0.645 47.159 1.00 93.17 C
|
| 952 |
+
ATOM 952 CB LEU A 114 47.577 0.473 48.195 1.00 93.17 C
|
| 953 |
+
ATOM 953 CD1 LEU A 114 46.667 2.485 49.381 1.00 93.17 C
|
| 954 |
+
ATOM 954 CD2 LEU A 114 46.456 2.299 46.887 1.00 93.17 C
|
| 955 |
+
ATOM 955 CG LEU A 114 46.475 1.533 48.206 1.00 93.17 C
|
| 956 |
+
ATOM 956 N LEU A 114 46.260 -1.461 47.448 1.00 93.17 N
|
| 957 |
+
ATOM 957 O LEU A 114 48.786 -2.502 47.848 1.00 93.17 O
|
| 958 |
+
TER 958 LEU A 114
|
| 959 |
+
END
|
6mo7/6mo7_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
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| 1 |
+
ATOM 1 C ARG A 1 45.632 -4.325 53.739 1.00 86.32 C
|
| 2 |
+
ATOM 2 CA ARG A 1 46.117 -5.750 53.492 1.00 84.53 C
|
| 3 |
+
ATOM 3 CB ARG A 1 44.936 -6.647 53.115 1.00 81.65 C
|
| 4 |
+
ATOM 4 CD ARG A 1 43.091 -7.178 51.485 1.00 74.87 C
|
| 5 |
+
ATOM 5 CG ARG A 1 44.266 -6.266 51.804 1.00 77.51 C
|
| 6 |
+
ATOM 6 CZ ARG A 1 41.233 -7.238 49.854 1.00 70.94 C
|
| 7 |
+
ATOM 7 N ARG A 1 46.810 -6.278 54.663 1.00 83.89 N
|
| 8 |
+
ATOM 8 NE ARG A 1 42.412 -6.773 50.258 1.00 62.98 N
|
| 9 |
+
ATOM 9 NH1 ARG A 1 40.575 -8.137 50.578 1.00 57.34 N
|
| 10 |
+
ATOM 10 NH2 ARG A 1 40.707 -6.801 48.719 1.00 54.11 N
|
| 11 |
+
ATOM 11 O ARG A 1 44.893 -4.072 54.693 1.00 83.86 O
|
| 12 |
+
ATOM 12 C VAL A 2 44.998 -1.576 51.590 1.00 93.21 C
|
| 13 |
+
ATOM 13 CA VAL A 2 45.638 -2.011 52.907 1.00 92.66 C
|
| 14 |
+
ATOM 14 CB VAL A 2 46.857 -1.117 53.228 1.00 90.40 C
|
| 15 |
+
ATOM 15 CG1 VAL A 2 46.463 0.359 53.208 1.00 75.88 C
|
| 16 |
+
ATOM 16 CG2 VAL A 2 47.454 -1.496 54.582 1.00 76.53 C
|
| 17 |
+
ATOM 17 N VAL A 2 46.012 -3.420 52.833 1.00 92.41 N
|
| 18 |
+
ATOM 18 O VAL A 2 45.485 -1.923 50.512 1.00 92.51 O
|
| 19 |
+
ATOM 19 C THR A 3 43.227 1.191 50.435 1.00 94.90 C
|
| 20 |
+
ATOM 20 CA THR A 3 43.152 -0.332 50.459 1.00 94.69 C
|
| 21 |
+
ATOM 21 CB THR A 3 41.679 -0.779 50.425 1.00 94.28 C
|
| 22 |
+
ATOM 22 CG2 THR A 3 41.558 -2.291 50.586 1.00 93.18 C
|
| 23 |
+
ATOM 23 N THR A 3 43.840 -0.865 51.630 1.00 94.44 N
|
| 24 |
+
ATOM 24 O THR A 3 43.558 1.818 51.443 1.00 94.65 O
|
| 25 |
+
ATOM 25 OG1 THR A 3 40.968 -0.137 51.491 1.00 93.41 O
|
| 26 |
+
ATOM 26 C ASN A 4 41.940 3.841 50.081 1.00 95.24 C
|
| 27 |
+
ATOM 27 CA ASN A 4 42.971 3.215 49.146 1.00 95.06 C
|
| 28 |
+
ATOM 28 CB ASN A 4 42.693 3.626 47.698 1.00 94.60 C
|
| 29 |
+
ATOM 29 CG ASN A 4 41.335 3.161 47.209 1.00 93.24 C
|
| 30 |
+
ATOM 30 N ASN A 4 42.994 1.761 49.269 1.00 94.93 N
|
| 31 |
+
ATOM 31 ND2 ASN A 4 40.881 3.724 46.096 1.00 91.07 N
|
| 32 |
+
ATOM 32 O ASN A 4 42.160 4.930 50.615 1.00 95.01 O
|
| 33 |
+
ATOM 33 OD1 ASN A 4 40.700 2.303 47.827 1.00 91.05 O
|
| 34 |
+
ATOM 34 C GLN A 5 40.248 3.676 52.704 1.00 95.76 C
|
| 35 |
+
ATOM 35 CA GLN A 5 39.766 3.761 51.259 1.00 95.67 C
|
| 36 |
+
ATOM 36 CB GLN A 5 38.449 2.998 51.099 1.00 95.27 C
|
| 37 |
+
ATOM 37 CD GLN A 5 36.393 2.585 49.682 1.00 92.12 C
|
| 38 |
+
ATOM 38 CG GLN A 5 37.765 3.228 49.758 1.00 94.08 C
|
| 39 |
+
ATOM 39 N GLN A 5 40.772 3.247 50.336 1.00 95.48 N
|
| 40 |
+
ATOM 40 NE2 GLN A 5 35.626 2.945 48.659 1.00 91.17 N
|
| 41 |
+
ATOM 41 O GLN A 5 40.042 4.602 53.490 1.00 95.59 O
|
| 42 |
+
ATOM 42 OE1 GLN A 5 36.026 1.771 50.535 1.00 91.01 O
|
| 43 |
+
ATOM 43 C LEU A 6 42.537 3.428 54.709 1.00 95.66 C
|
| 44 |
+
ATOM 44 CA LEU A 6 41.431 2.407 54.464 1.00 95.75 C
|
| 45 |
+
ATOM 45 CB LEU A 6 41.963 0.992 54.710 1.00 95.49 C
|
| 46 |
+
ATOM 46 CD1 LEU A 6 41.581 -1.480 54.877 1.00 93.92 C
|
| 47 |
+
ATOM 47 CD2 LEU A 6 40.097 0.105 56.136 1.00 93.63 C
|
| 48 |
+
ATOM 48 CG LEU A 6 40.913 -0.109 54.865 1.00 95.04 C
|
| 49 |
+
ATOM 49 N LEU A 6 40.905 2.526 53.108 1.00 95.64 N
|
| 50 |
+
ATOM 50 O LEU A 6 42.632 3.997 55.799 1.00 95.37 O
|
| 51 |
+
ATOM 51 C GLN A 7 43.723 6.036 54.001 1.00 95.96 C
|
| 52 |
+
ATOM 52 CA GLN A 7 44.351 4.658 53.817 1.00 95.74 C
|
| 53 |
+
ATOM 53 CB GLN A 7 45.261 4.655 52.587 1.00 94.79 C
|
| 54 |
+
ATOM 54 CD GLN A 7 47.413 5.470 51.531 1.00 77.65 C
|
| 55 |
+
ATOM 55 CG GLN A 7 46.463 5.582 52.710 1.00 84.69 C
|
| 56 |
+
ATOM 56 N GLN A 7 43.327 3.625 53.699 1.00 95.78 N
|
| 57 |
+
ATOM 57 NE2 GLN A 7 48.636 5.026 51.797 1.00 65.84 N
|
| 58 |
+
ATOM 58 O GLN A 7 44.206 6.841 54.800 1.00 95.74 O
|
| 59 |
+
ATOM 59 OE1 GLN A 7 47.049 5.780 50.392 1.00 72.88 O
|
| 60 |
+
ATOM 60 C TYR A 8 41.352 7.729 54.792 1.00 96.20 C
|
| 61 |
+
ATOM 61 CA TYR A 8 41.939 7.587 53.393 1.00 96.15 C
|
| 62 |
+
ATOM 62 CB TYR A 8 40.827 7.690 52.345 1.00 95.96 C
|
| 63 |
+
ATOM 63 CD1 TYR A 8 40.570 10.032 51.434 1.00 94.83 C
|
| 64 |
+
ATOM 64 CD2 TYR A 8 39.081 9.319 53.161 1.00 94.58 C
|
| 65 |
+
ATOM 65 CE1 TYR A 8 39.948 11.276 51.403 1.00 93.76 C
|
| 66 |
+
ATOM 66 CE2 TYR A 8 38.451 10.559 53.137 1.00 93.78 C
|
| 67 |
+
ATOM 67 CG TYR A 8 40.146 9.037 52.313 1.00 95.60 C
|
| 68 |
+
ATOM 68 CZ TYR A 8 38.890 11.529 52.256 1.00 93.05 C
|
| 69 |
+
ATOM 69 N TYR A 8 42.658 6.326 53.254 1.00 96.04 N
|
| 70 |
+
ATOM 70 O TYR A 8 41.451 8.791 55.409 1.00 96.05 O
|
| 71 |
+
ATOM 71 OH TYR A 8 38.271 12.758 52.228 1.00 91.48 O
|
| 72 |
+
ATOM 72 C LEU A 9 41.239 6.999 57.661 1.00 96.39 C
|
| 73 |
+
ATOM 73 CA LEU A 9 40.158 6.733 56.619 1.00 96.46 C
|
| 74 |
+
ATOM 74 CB LEU A 9 39.453 5.408 56.926 1.00 96.31 C
|
| 75 |
+
ATOM 75 CD1 LEU A 9 37.687 3.718 56.371 1.00 94.79 C
|
| 76 |
+
ATOM 76 CD2 LEU A 9 37.048 6.110 56.779 1.00 94.48 C
|
| 77 |
+
ATOM 77 CG LEU A 9 38.115 5.174 56.223 1.00 95.88 C
|
| 78 |
+
ATOM 78 N LEU A 9 40.726 6.710 55.275 1.00 96.40 N
|
| 79 |
+
ATOM 79 O LEU A 9 41.003 7.715 58.637 1.00 96.18 O
|
| 80 |
+
ATOM 80 C HIS A 10 44.111 8.002 58.299 1.00 96.08 C
|
| 81 |
+
ATOM 81 CA HIS A 10 43.508 6.603 58.390 1.00 96.12 C
|
| 82 |
+
ATOM 82 CB HIS A 10 44.586 5.550 58.133 1.00 95.70 C
|
| 83 |
+
ATOM 83 CD2 HIS A 10 45.734 6.144 60.383 1.00 88.70 C
|
| 84 |
+
ATOM 84 CE1 HIS A 10 47.455 4.797 60.220 1.00 87.21 C
|
| 85 |
+
ATOM 85 CG HIS A 10 45.623 5.479 59.209 1.00 93.93 C
|
| 86 |
+
ATOM 86 N HIS A 10 42.404 6.444 57.449 1.00 96.18 N
|
| 87 |
+
ATOM 87 ND1 HIS A 10 46.716 4.642 59.135 1.00 87.03 N
|
| 88 |
+
ATOM 88 NE2 HIS A 10 46.880 5.703 60.994 1.00 87.95 N
|
| 89 |
+
ATOM 89 O HIS A 10 44.225 8.699 59.309 1.00 95.71 O
|
| 90 |
+
ATOM 90 C LYS A 11 44.414 10.890 56.944 1.00 95.71 C
|
| 91 |
+
ATOM 91 CA LYS A 11 45.254 9.618 56.984 1.00 95.69 C
|
| 92 |
+
ATOM 92 CB LYS A 11 46.093 9.505 55.710 1.00 94.89 C
|
| 93 |
+
ATOM 93 CD LYS A 11 48.002 8.393 54.502 1.00 81.37 C
|
| 94 |
+
ATOM 94 CE LYS A 11 49.070 7.309 54.565 1.00 71.80 C
|
| 95 |
+
ATOM 95 CG LYS A 11 47.107 8.370 55.735 1.00 88.45 C
|
| 96 |
+
ATOM 96 N LYS A 11 44.413 8.436 57.150 1.00 95.83 N
|
| 97 |
+
ATOM 97 NZ LYS A 11 49.907 7.285 53.329 1.00 63.02 N
|
| 98 |
+
ATOM 98 O LYS A 11 44.918 11.983 57.209 1.00 95.24 O
|
| 99 |
+
ATOM 99 C VAL A 12 41.255 12.010 57.499 1.00 96.51 C
|
| 100 |
+
ATOM 100 CA VAL A 12 42.339 11.964 56.424 1.00 96.39 C
|
| 101 |
+
ATOM 101 CB VAL A 12 41.698 12.011 55.019 1.00 96.02 C
|
| 102 |
+
ATOM 102 CG1 VAL A 12 40.786 13.228 54.882 1.00 93.94 C
|
| 103 |
+
ATOM 103 CG2 VAL A 12 42.779 12.026 53.940 1.00 93.55 C
|
| 104 |
+
ATOM 104 N VAL A 12 43.159 10.770 56.600 1.00 96.40 N
|
| 105 |
+
ATOM 105 O VAL A 12 41.155 12.985 58.248 1.00 96.32 O
|
| 106 |
+
ATOM 106 C VAL A 13 39.748 10.927 59.994 1.00 97.02 C
|
| 107 |
+
ATOM 107 CA VAL A 13 39.269 10.999 58.546 1.00 96.94 C
|
| 108 |
+
ATOM 108 CB VAL A 13 38.291 9.839 58.251 1.00 96.75 C
|
| 109 |
+
ATOM 109 CG1 VAL A 13 37.120 9.855 59.233 1.00 95.86 C
|
| 110 |
+
ATOM 110 CG2 VAL A 13 37.785 9.921 56.812 1.00 95.77 C
|
| 111 |
+
ATOM 111 N VAL A 13 40.415 10.975 57.644 1.00 96.94 N
|
| 112 |
+
ATOM 112 O VAL A 13 39.390 11.773 60.816 1.00 96.88 O
|
| 113 |
+
ATOM 113 C MET A 14 41.858 10.928 62.072 1.00 96.94 C
|
| 114 |
+
ATOM 114 CA MET A 14 41.030 9.721 61.644 1.00 97.00 C
|
| 115 |
+
ATOM 115 CB MET A 14 41.868 8.446 61.751 1.00 96.75 C
|
| 116 |
+
ATOM 116 CE MET A 14 40.397 6.698 64.179 1.00 89.99 C
|
| 117 |
+
ATOM 117 CG MET A 14 42.486 8.234 63.123 1.00 95.69 C
|
| 118 |
+
ATOM 118 N MET A 14 40.527 9.892 60.283 1.00 97.06 N
|
| 119 |
+
ATOM 119 O MET A 14 41.700 11.430 63.186 1.00 96.64 O
|
| 120 |
+
ATOM 120 SD MET A 14 41.240 8.279 64.470 1.00 94.49 S
|
| 121 |
+
ATOM 121 C LYS A 15 42.650 13.782 61.865 1.00 96.11 C
|
| 122 |
+
ATOM 122 CA LYS A 15 43.515 12.561 61.566 1.00 96.02 C
|
| 123 |
+
ATOM 123 CB LYS A 15 44.484 12.873 60.424 1.00 95.10 C
|
| 124 |
+
ATOM 124 CD LYS A 15 46.459 14.197 59.600 1.00 79.07 C
|
| 125 |
+
ATOM 125 CE LYS A 15 47.433 15.329 59.904 1.00 69.78 C
|
| 126 |
+
ATOM 126 CG LYS A 15 45.451 14.008 60.726 1.00 85.34 C
|
| 127 |
+
ATOM 127 N LYS A 15 42.691 11.401 61.237 1.00 96.16 N
|
| 128 |
+
ATOM 128 NZ LYS A 15 48.445 15.496 58.819 1.00 62.31 N
|
| 129 |
+
ATOM 129 O LYS A 15 42.891 14.498 62.839 1.00 95.76 O
|
| 130 |
+
ATOM 130 C ALA A 16 40.011 15.022 62.579 1.00 96.40 C
|
| 131 |
+
ATOM 131 CA ALA A 16 40.747 15.139 61.247 1.00 96.34 C
|
| 132 |
+
ATOM 132 CB ALA A 16 39.747 15.245 60.098 1.00 95.92 C
|
| 133 |
+
ATOM 133 N ALA A 16 41.642 14.003 61.041 1.00 96.38 N
|
| 134 |
+
ATOM 134 O ALA A 16 39.883 16.004 63.313 1.00 96.17 O
|
| 135 |
+
ATOM 135 C LEU A 17 39.654 13.790 65.341 1.00 96.88 C
|
| 136 |
+
ATOM 136 CA LEU A 17 38.737 13.698 64.125 1.00 96.99 C
|
| 137 |
+
ATOM 137 CB LEU A 17 38.033 12.339 64.105 1.00 96.77 C
|
| 138 |
+
ATOM 138 CD1 LEU A 17 36.384 10.739 63.101 1.00 92.19 C
|
| 139 |
+
ATOM 139 CD2 LEU A 17 35.825 13.180 63.257 1.00 91.57 C
|
| 140 |
+
ATOM 140 CG LEU A 17 36.938 12.159 63.052 1.00 95.57 C
|
| 141 |
+
ATOM 141 N LEU A 17 39.488 13.903 62.892 1.00 97.05 N
|
| 142 |
+
ATOM 142 O LEU A 17 39.311 14.434 66.335 1.00 96.54 O
|
| 143 |
+
ATOM 143 C TRP A 18 42.202 14.482 66.767 1.00 96.12 C
|
| 144 |
+
ATOM 144 CA TRP A 18 41.748 13.093 66.331 1.00 96.42 C
|
| 145 |
+
ATOM 145 CB TRP A 18 42.961 12.235 65.966 1.00 95.85 C
|
| 146 |
+
ATOM 146 CD1 TRP A 18 44.910 12.270 67.638 1.00 81.12 C
|
| 147 |
+
ATOM 147 CD2 TRP A 18 43.413 10.643 67.996 1.00 81.29 C
|
| 148 |
+
ATOM 148 CE2 TRP A 18 44.426 10.550 68.976 1.00 81.61 C
|
| 149 |
+
ATOM 149 CE3 TRP A 18 42.360 9.720 68.019 1.00 72.12 C
|
| 150 |
+
ATOM 150 CG TRP A 18 43.742 11.750 67.151 1.00 91.68 C
|
| 151 |
+
ATOM 151 CH2 TRP A 18 43.373 8.678 69.970 1.00 78.86 C
|
| 152 |
+
ATOM 152 CZ2 TRP A 18 44.415 9.569 69.970 1.00 83.15 C
|
| 153 |
+
ATOM 153 CZ3 TRP A 18 42.350 8.745 69.010 1.00 78.93 C
|
| 154 |
+
ATOM 154 N TRP A 18 40.822 13.177 65.206 1.00 96.50 N
|
| 155 |
+
ATOM 155 NE1 TRP A 18 45.326 11.553 68.735 1.00 84.92 N
|
| 156 |
+
ATOM 156 O TRP A 18 42.400 14.731 67.958 1.00 95.32 O
|
| 157 |
+
ATOM 157 C LYS A 19 41.744 17.676 66.684 1.00 95.45 C
|
| 158 |
+
ATOM 158 CA LYS A 19 42.841 16.746 66.172 1.00 95.54 C
|
| 159 |
+
ATOM 159 CB LYS A 19 43.496 17.344 64.927 1.00 94.21 C
|
| 160 |
+
ATOM 160 CD LYS A 19 45.491 17.433 63.393 1.00 76.22 C
|
| 161 |
+
ATOM 161 CE LYS A 19 46.882 16.884 63.107 1.00 67.08 C
|
| 162 |
+
ATOM 162 CG LYS A 19 44.850 16.736 64.587 1.00 82.52 C
|
| 163 |
+
ATOM 163 N LYS A 19 42.310 15.416 65.883 1.00 95.79 N
|
| 164 |
+
ATOM 164 NZ LYS A 19 47.540 17.605 61.976 1.00 60.73 N
|
| 165 |
+
ATOM 165 O LYS A 19 42.033 18.742 67.231 1.00 94.71 O
|
| 166 |
+
ATOM 166 C HIS A 20 39.384 18.351 68.331 1.00 96.11 C
|
| 167 |
+
ATOM 167 CA HIS A 20 39.454 18.182 66.817 1.00 96.25 C
|
| 168 |
+
ATOM 168 CB HIS A 20 38.121 17.649 66.287 1.00 95.99 C
|
| 169 |
+
ATOM 169 CD2 HIS A 20 36.629 19.540 65.325 1.00 90.95 C
|
| 170 |
+
ATOM 170 CE1 HIS A 20 35.332 19.831 67.068 1.00 91.01 C
|
| 171 |
+
ATOM 171 CG HIS A 20 37.026 18.667 66.281 1.00 94.77 C
|
| 172 |
+
ATOM 172 N HIS A 20 40.547 17.296 66.436 1.00 96.22 N
|
| 173 |
+
ATOM 173 ND1 HIS A 20 36.195 18.873 67.361 1.00 90.78 N
|
| 174 |
+
ATOM 174 NE2 HIS A 20 35.574 20.253 65.838 1.00 91.93 N
|
| 175 |
+
ATOM 175 O HIS A 20 39.629 17.401 69.078 1.00 95.71 O
|
| 176 |
+
ATOM 176 C GLN A 21 37.872 18.992 70.999 1.00 94.98 C
|
| 177 |
+
ATOM 177 CA GLN A 21 38.917 19.842 70.282 1.00 95.15 C
|
| 178 |
+
ATOM 178 CB GLN A 21 38.620 21.327 70.492 1.00 94.30 C
|
| 179 |
+
ATOM 179 CD GLN A 21 37.020 23.253 70.126 1.00 83.36 C
|
| 180 |
+
ATOM 180 CG GLN A 21 37.271 21.769 69.943 1.00 89.14 C
|
| 181 |
+
ATOM 181 N GLN A 21 38.966 19.526 68.858 1.00 95.23 N
|
| 182 |
+
ATOM 182 NE2 GLN A 21 36.103 23.803 69.337 1.00 75.50 N
|
| 183 |
+
ATOM 183 O GLN A 21 37.941 18.811 72.217 1.00 94.21 O
|
| 184 |
+
ATOM 184 OE1 GLN A 21 37.644 23.903 70.972 1.00 81.12 O
|
| 185 |
+
ATOM 185 C PHE A 22 36.194 16.152 70.917 1.00 96.18 C
|
| 186 |
+
ATOM 186 CA PHE A 22 35.833 17.633 70.917 1.00 96.17 C
|
| 187 |
+
ATOM 187 CB PHE A 22 34.511 17.852 70.177 1.00 95.77 C
|
| 188 |
+
ATOM 188 CD1 PHE A 22 34.196 19.935 71.550 1.00 91.86 C
|
| 189 |
+
ATOM 189 CD2 PHE A 22 33.051 19.768 69.459 1.00 91.84 C
|
| 190 |
+
ATOM 190 CE1 PHE A 22 33.640 21.196 71.759 1.00 91.34 C
|
| 191 |
+
ATOM 191 CE2 PHE A 22 32.490 21.026 69.661 1.00 91.38 C
|
| 192 |
+
ATOM 192 CG PHE A 22 33.908 19.213 70.400 1.00 94.71 C
|
| 193 |
+
ATOM 193 CZ PHE A 22 32.786 21.738 70.813 1.00 90.43 C
|
| 194 |
+
ATOM 194 N PHE A 22 36.897 18.426 70.312 1.00 96.04 N
|
| 195 |
+
ATOM 195 O PHE A 22 35.379 15.309 71.300 1.00 95.80 O
|
| 196 |
+
ATOM 196 C ALA A 23 38.078 13.726 71.695 1.00 96.72 C
|
| 197 |
+
ATOM 197 CA ALA A 23 37.746 14.366 70.350 1.00 96.79 C
|
| 198 |
+
ATOM 198 CB ALA A 23 38.930 14.230 69.394 1.00 96.38 C
|
| 199 |
+
ATOM 199 N ALA A 23 37.380 15.770 70.511 1.00 96.79 N
|
| 200 |
+
ATOM 200 O ALA A 23 37.942 12.512 71.864 1.00 96.32 O
|
| 201 |
+
ATOM 201 C TRP A 24 38.298 12.992 74.597 1.00 95.67 C
|
| 202 |
+
ATOM 202 CA TRP A 24 39.162 14.009 73.859 1.00 95.73 C
|
| 203 |
+
ATOM 203 CB TRP A 24 39.525 15.165 74.797 1.00 94.28 C
|
| 204 |
+
ATOM 204 CD1 TRP A 24 37.765 17.033 74.794 1.00 72.24 C
|
| 205 |
+
ATOM 205 CD2 TRP A 24 37.585 15.596 76.502 1.00 73.48 C
|
| 206 |
+
ATOM 206 CE2 TRP A 24 36.566 16.567 76.620 1.00 64.26 C
|
| 207 |
+
ATOM 207 CE3 TRP A 24 37.672 14.583 77.467 1.00 62.60 C
|
| 208 |
+
ATOM 208 CG TRP A 24 38.339 15.913 75.328 1.00 83.68 C
|
| 209 |
+
ATOM 209 CH2 TRP A 24 35.747 15.553 78.595 1.00 70.34 C
|
| 210 |
+
ATOM 210 CZ2 TRP A 24 35.640 16.555 77.664 1.00 79.41 C
|
| 211 |
+
ATOM 211 CZ3 TRP A 24 36.749 14.573 78.507 1.00 70.84 C
|
| 212 |
+
ATOM 212 N TRP A 24 38.480 14.508 72.671 1.00 95.79 N
|
| 213 |
+
ATOM 213 NE1 TRP A 24 36.699 17.432 75.566 1.00 80.90 N
|
| 214 |
+
ATOM 214 O TRP A 24 38.804 11.983 75.094 1.00 94.68 O
|
| 215 |
+
ATOM 215 C PRO A 25 36.083 10.737 74.641 1.00 95.56 C
|
| 216 |
+
ATOM 216 CA PRO A 25 36.125 12.073 75.380 1.00 95.50 C
|
| 217 |
+
ATOM 217 CB PRO A 25 34.722 12.673 75.503 1.00 94.98 C
|
| 218 |
+
ATOM 218 CD PRO A 25 36.086 14.328 74.354 1.00 93.22 C
|
| 219 |
+
ATOM 219 CG PRO A 25 34.911 14.137 75.270 1.00 93.87 C
|
| 220 |
+
ATOM 220 N PRO A 25 36.869 13.101 74.648 1.00 95.46 N
|
| 221 |
+
ATOM 221 O PRO A 25 35.700 9.718 75.221 1.00 95.11 O
|
| 222 |
+
ATOM 222 C PHE A 26 37.685 8.846 72.281 1.00 96.80 C
|
| 223 |
+
ATOM 223 CA PHE A 26 36.346 9.513 72.573 1.00 96.86 C
|
| 224 |
+
ATOM 224 CB PHE A 26 35.638 9.864 71.260 1.00 96.74 C
|
| 225 |
+
ATOM 225 CD1 PHE A 26 33.159 9.581 71.583 1.00 95.61 C
|
| 226 |
+
ATOM 226 CD2 PHE A 26 34.049 11.798 71.490 1.00 95.41 C
|
| 227 |
+
ATOM 227 CE1 PHE A 26 31.877 10.097 71.756 1.00 94.63 C
|
| 228 |
+
ATOM 228 CE2 PHE A 26 32.771 12.322 71.663 1.00 94.80 C
|
| 229 |
+
ATOM 229 CG PHE A 26 34.255 10.425 71.448 1.00 96.42 C
|
| 230 |
+
ATOM 230 CZ PHE A 26 31.686 11.470 71.796 1.00 94.33 C
|
| 231 |
+
ATOM 231 N PHE A 26 36.527 10.705 73.393 1.00 96.78 N
|
| 232 |
+
ATOM 232 O PHE A 26 37.743 7.840 71.571 1.00 96.44 O
|
| 233 |
+
ATOM 233 C ARG A 27 40.444 7.671 73.128 1.00 95.84 C
|
| 234 |
+
ATOM 234 CA ARG A 27 40.079 8.983 72.443 1.00 96.10 C
|
| 235 |
+
ATOM 235 CB ARG A 27 41.107 10.061 72.793 1.00 95.43 C
|
| 236 |
+
ATOM 236 CD ARG A 27 42.190 12.255 72.193 1.00 85.35 C
|
| 237 |
+
ATOM 237 CG ARG A 27 41.108 11.244 71.838 1.00 91.20 C
|
| 238 |
+
ATOM 238 CZ ARG A 27 42.849 14.530 71.482 1.00 79.43 C
|
| 239 |
+
ATOM 239 N ARG A 27 38.735 9.414 72.818 1.00 96.19 N
|
| 240 |
+
ATOM 240 NE ARG A 27 42.179 13.398 71.284 1.00 83.42 N
|
| 241 |
+
ATOM 241 NH1 ARG A 27 43.599 14.693 72.566 1.00 64.06 N
|
| 242 |
+
ATOM 242 NH2 ARG A 27 42.769 15.506 70.590 1.00 58.38 N
|
| 243 |
+
ATOM 243 O ARG A 27 41.338 6.954 72.673 1.00 95.14 O
|
| 244 |
+
ATOM 244 C GLN A 28 38.783 5.432 75.353 1.00 95.54 C
|
| 245 |
+
ATOM 245 CA GLN A 28 40.073 6.161 74.990 1.00 95.43 C
|
| 246 |
+
ATOM 246 CB GLN A 28 40.852 6.514 76.258 1.00 94.36 C
|
| 247 |
+
ATOM 247 CD GLN A 28 43.272 6.179 75.594 1.00 79.67 C
|
| 248 |
+
ATOM 248 CG GLN A 28 42.197 7.175 75.990 1.00 86.06 C
|
| 249 |
+
ATOM 249 N GLN A 28 39.796 7.361 74.208 1.00 95.48 N
|
| 250 |
+
ATOM 250 NE2 GLN A 28 44.318 6.666 74.935 1.00 66.72 N
|
| 251 |
+
ATOM 251 O GLN A 28 37.707 6.033 75.372 1.00 95.20 O
|
| 252 |
+
ATOM 252 OE1 GLN A 28 43.163 4.982 75.878 1.00 74.30 O
|
| 253 |
+
ATOM 253 C PRO A 29 37.165 4.014 77.309 1.00 95.25 C
|
| 254 |
+
ATOM 254 CA PRO A 29 37.754 3.368 76.057 1.00 95.36 C
|
| 255 |
+
ATOM 255 CB PRO A 29 38.297 1.971 76.366 1.00 94.83 C
|
| 256 |
+
ATOM 256 CD PRO A 29 40.168 3.177 75.386 1.00 92.58 C
|
| 257 |
+
ATOM 257 CG PRO A 29 39.510 1.832 75.503 1.00 93.59 C
|
| 258 |
+
ATOM 258 N PRO A 29 38.928 4.083 75.551 1.00 95.22 N
|
| 259 |
+
ATOM 259 O PRO A 29 37.902 4.574 78.124 1.00 94.86 O
|
| 260 |
+
ATOM 260 C VAL A 30 35.584 3.720 79.799 1.00 95.45 C
|
| 261 |
+
ATOM 261 CA VAL A 30 35.177 4.519 78.563 1.00 95.87 C
|
| 262 |
+
ATOM 262 CB VAL A 30 33.641 4.480 78.386 1.00 95.42 C
|
| 263 |
+
ATOM 263 CG1 VAL A 30 32.938 4.843 79.692 1.00 93.30 C
|
| 264 |
+
ATOM 264 CG2 VAL A 30 33.211 5.423 77.263 1.00 92.84 C
|
| 265 |
+
ATOM 265 N VAL A 30 35.865 3.996 77.388 1.00 95.88 N
|
| 266 |
+
ATOM 266 O VAL A 30 35.440 2.495 79.829 1.00 94.55 O
|
| 267 |
+
ATOM 267 C ASP A 31 35.249 4.028 82.893 1.00 95.14 C
|
| 268 |
+
ATOM 268 CA ASP A 31 36.454 3.854 81.973 1.00 94.98 C
|
| 269 |
+
ATOM 269 CB ASP A 31 37.689 4.508 82.594 1.00 94.14 C
|
| 270 |
+
ATOM 270 CG ASP A 31 38.188 3.778 83.829 1.00 91.09 C
|
| 271 |
+
ATOM 271 N ASP A 31 36.190 4.412 80.650 1.00 94.81 N
|
| 272 |
+
ATOM 272 O ASP A 31 35.126 5.044 83.579 1.00 94.64 O
|
| 273 |
+
ATOM 273 OD1 ASP A 31 37.400 3.049 84.468 1.00 88.45 O
|
| 274 |
+
ATOM 274 OD2 ASP A 31 39.382 3.936 84.168 1.00 89.15 O
|
| 275 |
+
ATOM 275 C ALA A 32 33.331 3.316 85.188 1.00 94.77 C
|
| 276 |
+
ATOM 276 CA ALA A 32 33.125 3.143 83.685 1.00 94.90 C
|
| 277 |
+
ATOM 277 CB ALA A 32 32.275 1.905 83.407 1.00 93.82 C
|
| 278 |
+
ATOM 278 N ALA A 32 34.404 3.050 82.986 1.00 94.62 N
|
| 279 |
+
ATOM 279 O ALA A 32 32.581 4.042 85.844 1.00 94.10 O
|
| 280 |
+
ATOM 280 C VAL A 33 35.049 4.260 87.488 1.00 94.28 C
|
| 281 |
+
ATOM 281 CA VAL A 33 34.596 2.843 87.142 1.00 94.22 C
|
| 282 |
+
ATOM 282 CB VAL A 33 35.663 1.818 87.585 1.00 93.06 C
|
| 283 |
+
ATOM 283 CG1 VAL A 33 36.050 2.038 89.046 1.00 87.77 C
|
| 284 |
+
ATOM 284 CG2 VAL A 33 35.155 0.394 87.371 1.00 86.12 C
|
| 285 |
+
ATOM 285 N VAL A 33 34.320 2.748 85.712 1.00 94.19 N
|
| 286 |
+
ATOM 286 O VAL A 33 34.495 4.893 88.389 1.00 93.70 O
|
| 287 |
+
ATOM 287 C LYS A 34 35.406 7.122 86.862 1.00 93.46 C
|
| 288 |
+
ATOM 288 CA LYS A 34 36.493 6.067 87.046 1.00 93.59 C
|
| 289 |
+
ATOM 289 CB LYS A 34 37.665 6.351 86.105 1.00 91.60 C
|
| 290 |
+
ATOM 290 CD LYS A 34 39.486 7.927 85.372 1.00 72.10 C
|
| 291 |
+
ATOM 291 CE LYS A 34 40.071 9.326 85.512 1.00 64.58 C
|
| 292 |
+
ATOM 292 CG LYS A 34 38.308 7.714 86.314 1.00 78.45 C
|
| 293 |
+
ATOM 293 N LYS A 34 35.968 4.723 86.817 1.00 93.93 N
|
| 294 |
+
ATOM 294 NZ LYS A 34 41.200 9.553 84.561 1.00 58.67 N
|
| 295 |
+
ATOM 295 O LYS A 34 35.384 8.128 87.574 1.00 92.27 O
|
| 296 |
+
ATOM 296 C LEU A 35 32.259 7.702 86.479 1.00 93.75 C
|
| 297 |
+
ATOM 297 CA LEU A 35 33.505 7.886 85.620 1.00 94.05 C
|
| 298 |
+
ATOM 298 CB LEU A 35 33.132 7.816 84.136 1.00 93.21 C
|
| 299 |
+
ATOM 299 CD1 LEU A 35 33.757 7.967 81.713 1.00 85.34 C
|
| 300 |
+
ATOM 300 CD2 LEU A 35 34.610 9.680 83.336 1.00 85.25 C
|
| 301 |
+
ATOM 301 CG LEU A 35 34.223 8.218 83.144 1.00 90.06 C
|
| 302 |
+
ATOM 302 N LEU A 35 34.511 6.879 85.941 1.00 93.94 N
|
| 303 |
+
ATOM 303 O LEU A 35 31.312 8.486 86.382 1.00 92.62 O
|
| 304 |
+
ATOM 304 C GLY A 36 29.838 6.042 87.296 1.00 94.89 C
|
| 305 |
+
ATOM 305 CA GLY A 36 31.068 6.435 88.094 1.00 95.15 C
|
| 306 |
+
ATOM 306 N GLY A 36 32.236 6.675 87.263 1.00 95.33 N
|
| 307 |
+
ATOM 307 O GLY A 36 28.740 6.539 87.553 1.00 93.43 O
|
| 308 |
+
ATOM 308 C LEU A 37 28.695 3.180 85.626 1.00 94.41 C
|
| 309 |
+
ATOM 309 CA LEU A 37 28.880 4.686 85.472 1.00 94.82 C
|
| 310 |
+
ATOM 310 CB LEU A 37 29.184 5.026 84.010 1.00 93.92 C
|
| 311 |
+
ATOM 311 CD1 LEU A 37 29.920 6.654 82.250 1.00 88.26 C
|
| 312 |
+
ATOM 312 CD2 LEU A 37 28.297 7.375 84.023 1.00 88.04 C
|
| 313 |
+
ATOM 313 CG LEU A 37 29.500 6.492 83.707 1.00 91.82 C
|
| 314 |
+
ATOM 314 N LEU A 37 29.946 5.171 86.341 1.00 94.71 N
|
| 315 |
+
ATOM 315 O LEU A 37 29.094 2.408 84.752 1.00 92.80 O
|
| 316 |
+
ATOM 316 C PRO A 38 27.210 0.528 86.027 1.00 94.11 C
|
| 317 |
+
ATOM 317 CA PRO A 38 28.070 1.331 86.999 1.00 94.12 C
|
| 318 |
+
ATOM 318 CB PRO A 38 27.465 1.316 88.405 1.00 92.74 C
|
| 319 |
+
ATOM 319 CD PRO A 38 27.465 3.655 87.740 1.00 89.87 C
|
| 320 |
+
ATOM 320 CG PRO A 38 26.720 2.607 88.515 1.00 90.40 C
|
| 321 |
+
ATOM 321 N PRO A 38 28.118 2.756 86.668 1.00 94.09 N
|
| 322 |
+
ATOM 322 O PRO A 38 27.348 -0.696 85.942 1.00 93.21 O
|
| 323 |
+
ATOM 323 C ASP A 39 25.973 0.464 82.860 1.00 96.48 C
|
| 324 |
+
ATOM 324 CA ASP A 39 25.479 0.360 84.301 1.00 96.13 C
|
| 325 |
+
ATOM 325 CB ASP A 39 24.038 0.867 84.400 1.00 94.71 C
|
| 326 |
+
ATOM 326 CG ASP A 39 23.924 2.370 84.216 1.00 87.86 C
|
| 327 |
+
ATOM 327 N ASP A 39 26.347 1.105 85.208 1.00 96.07 N
|
| 328 |
+
ATOM 328 O ASP A 39 25.319 -0.026 81.937 1.00 96.09 O
|
| 329 |
+
ATOM 329 OD1 ASP A 39 24.957 3.072 84.272 1.00 82.91 O
|
| 330 |
+
ATOM 330 OD2 ASP A 39 22.791 2.856 84.014 1.00 83.26 O
|
| 331 |
+
ATOM 331 C TYR A 40 27.622 0.076 80.473 1.00 96.32 C
|
| 332 |
+
ATOM 332 CA TYR A 40 27.505 1.367 81.275 1.00 96.46 C
|
| 333 |
+
ATOM 333 CB TYR A 40 28.856 2.090 81.299 1.00 96.11 C
|
| 334 |
+
ATOM 334 CD1 TYR A 40 28.866 3.554 79.241 1.00 94.20 C
|
| 335 |
+
ATOM 335 CD2 TYR A 40 30.370 1.700 79.319 1.00 93.93 C
|
| 336 |
+
ATOM 336 CE1 TYR A 40 29.339 3.893 77.977 1.00 93.17 C
|
| 337 |
+
ATOM 337 CE2 TYR A 40 30.851 2.029 78.056 1.00 93.06 C
|
| 338 |
+
ATOM 338 CG TYR A 40 29.374 2.454 79.929 1.00 95.38 C
|
| 339 |
+
ATOM 339 CZ TYR A 40 30.330 3.125 77.394 1.00 92.03 C
|
| 340 |
+
ATOM 340 N TYR A 40 27.044 1.099 82.633 1.00 96.28 N
|
| 341 |
+
ATOM 341 O TYR A 40 27.041 -0.046 79.392 1.00 95.83 O
|
| 342 |
+
ATOM 342 OH TYR A 40 30.802 3.456 76.143 1.00 91.60 O
|
| 343 |
+
ATOM 343 C HIS A 41 27.477 -3.016 80.186 1.00 95.62 C
|
| 344 |
+
ATOM 344 CA HIS A 41 28.687 -2.088 80.211 1.00 95.86 C
|
| 345 |
+
ATOM 345 CB HIS A 41 29.900 -2.822 80.785 1.00 94.65 C
|
| 346 |
+
ATOM 346 CD2 HIS A 41 32.085 -1.629 81.514 1.00 83.85 C
|
| 347 |
+
ATOM 347 CE1 HIS A 41 32.823 -1.085 79.523 1.00 83.21 C
|
| 348 |
+
ATOM 348 CG HIS A 41 31.188 -2.082 80.608 1.00 90.48 C
|
| 349 |
+
ATOM 349 N HIS A 41 28.408 -0.880 80.980 1.00 95.99 N
|
| 350 |
+
ATOM 350 ND1 HIS A 41 31.677 -1.726 79.370 1.00 84.28 N
|
| 351 |
+
ATOM 351 NE2 HIS A 41 33.094 -1.013 80.815 1.00 85.26 N
|
| 352 |
+
ATOM 352 O HIS A 41 27.470 -4.014 79.461 1.00 94.61 O
|
| 353 |
+
ATOM 353 C LYS A 42 24.366 -2.868 79.714 1.00 96.19 C
|
| 354 |
+
ATOM 354 CA LYS A 42 25.174 -3.390 80.900 1.00 95.95 C
|
| 355 |
+
ATOM 355 CB LYS A 42 24.376 -3.219 82.193 1.00 93.96 C
|
| 356 |
+
ATOM 356 CD LYS A 42 22.346 -3.826 83.551 1.00 70.67 C
|
| 357 |
+
ATOM 357 CE LYS A 42 21.011 -4.558 83.559 1.00 62.76 C
|
| 358 |
+
ATOM 358 CG LYS A 42 23.086 -4.026 82.235 1.00 76.33 C
|
| 359 |
+
ATOM 359 N LYS A 42 26.462 -2.709 80.998 1.00 96.25 N
|
| 360 |
+
ATOM 360 NZ LYS A 42 20.253 -4.316 84.823 1.00 58.23 N
|
| 361 |
+
ATOM 361 O LYS A 42 23.659 -3.631 79.054 1.00 95.69 O
|
| 362 |
+
ATOM 362 C ILE A 43 24.516 -1.014 77.037 1.00 97.04 C
|
| 363 |
+
ATOM 363 CA ILE A 43 23.734 -0.957 78.347 1.00 96.94 C
|
| 364 |
+
ATOM 364 CB ILE A 43 23.421 0.509 78.721 1.00 96.41 C
|
| 365 |
+
ATOM 365 CD1 ILE A 43 22.281 1.956 80.502 1.00 88.59 C
|
| 366 |
+
ATOM 366 CG1 ILE A 43 22.461 0.563 79.914 1.00 92.87 C
|
| 367 |
+
ATOM 367 CG2 ILE A 43 22.842 1.261 77.518 1.00 92.46 C
|
| 368 |
+
ATOM 368 N ILE A 43 24.490 -1.627 79.402 1.00 96.87 N
|
| 369 |
+
ATOM 369 O ILE A 43 23.955 -1.333 75.986 1.00 96.80 O
|
| 370 |
+
ATOM 370 C ILE A 44 27.261 -2.063 75.740 1.00 96.41 C
|
| 371 |
+
ATOM 371 CA ILE A 44 26.597 -0.699 75.913 1.00 96.90 C
|
| 372 |
+
ATOM 372 CB ILE A 44 27.666 0.414 75.981 1.00 96.69 C
|
| 373 |
+
ATOM 373 CD1 ILE A 44 25.941 2.134 75.187 1.00 93.55 C
|
| 374 |
+
ATOM 374 CG1 ILE A 44 27.005 1.777 76.215 1.00 95.19 C
|
| 375 |
+
ATOM 375 CG2 ILE A 44 28.512 0.428 74.704 1.00 95.07 C
|
| 376 |
+
ATOM 376 N ILE A 44 25.759 -0.707 77.108 1.00 96.94 N
|
| 377 |
+
ATOM 377 O ILE A 44 28.189 -2.406 76.477 1.00 95.44 O
|
| 378 |
+
ATOM 378 C LYS A 45 28.562 -4.232 73.675 1.00 94.50 C
|
| 379 |
+
ATOM 379 CA LYS A 45 27.311 -4.178 74.546 1.00 95.02 C
|
| 380 |
+
ATOM 380 CB LYS A 45 26.203 -5.031 73.926 1.00 93.44 C
|
| 381 |
+
ATOM 381 CD LYS A 45 25.270 -5.696 76.167 1.00 81.31 C
|
| 382 |
+
ATOM 382 CE LYS A 45 24.019 -5.803 77.029 1.00 73.24 C
|
| 383 |
+
ATOM 383 CG LYS A 45 24.952 -5.141 74.784 1.00 85.69 C
|
| 384 |
+
ATOM 384 N LYS A 45 26.856 -2.803 74.730 1.00 95.54 N
|
| 385 |
+
ATOM 385 NZ LYS A 45 24.350 -6.137 78.446 1.00 69.75 N
|
| 386 |
+
ATOM 386 O LYS A 45 29.358 -5.168 73.780 1.00 92.94 O
|
| 387 |
+
ATOM 387 C GLN A 46 30.615 -1.824 72.195 1.00 96.30 C
|
| 388 |
+
ATOM 388 CA GLN A 46 29.884 -3.153 72.021 1.00 95.98 C
|
| 389 |
+
ATOM 389 CB GLN A 46 29.479 -3.342 70.558 1.00 94.42 C
|
| 390 |
+
ATOM 390 CD GLN A 46 28.541 -4.889 68.788 1.00 76.48 C
|
| 391 |
+
ATOM 391 CG GLN A 46 28.910 -4.720 70.250 1.00 82.76 C
|
| 392 |
+
ATOM 392 N GLN A 46 28.715 -3.228 72.890 1.00 96.02 N
|
| 393 |
+
ATOM 393 NE2 GLN A 46 27.900 -6.008 68.465 1.00 66.89 N
|
| 394 |
+
ATOM 394 O GLN A 46 30.497 -0.930 71.355 1.00 95.84 O
|
| 395 |
+
ATOM 395 OE1 GLN A 46 28.826 -4.021 67.958 1.00 74.37 O
|
| 396 |
+
ATOM 396 C PRO A 47 33.179 -0.257 72.325 1.00 95.95 C
|
| 397 |
+
ATOM 397 CA PRO A 47 32.165 -0.524 73.434 1.00 96.02 C
|
| 398 |
+
ATOM 398 CB PRO A 47 32.869 -0.766 74.772 1.00 95.57 C
|
| 399 |
+
ATOM 399 CD PRO A 47 31.489 -2.725 74.359 1.00 93.00 C
|
| 400 |
+
ATOM 400 CG PRO A 47 32.079 -1.851 75.429 1.00 94.10 C
|
| 401 |
+
ATOM 401 N PRO A 47 31.409 -1.761 73.222 1.00 95.91 N
|
| 402 |
+
ATOM 402 O PRO A 47 33.780 -1.194 71.793 1.00 95.64 O
|
| 403 |
+
ATOM 403 C MET A 48 34.720 2.829 71.130 1.00 96.88 C
|
| 404 |
+
ATOM 404 CA MET A 48 34.253 1.400 70.876 1.00 96.80 C
|
| 405 |
+
ATOM 405 CB MET A 48 33.614 1.296 69.491 1.00 96.54 C
|
| 406 |
+
ATOM 406 CE MET A 48 35.015 -1.413 68.296 1.00 92.50 C
|
| 407 |
+
ATOM 407 CG MET A 48 34.615 1.355 68.348 1.00 95.81 C
|
| 408 |
+
ATOM 408 N MET A 48 33.315 0.966 71.908 1.00 96.75 N
|
| 409 |
+
ATOM 409 O MET A 48 33.986 3.632 71.707 1.00 96.72 O
|
| 410 |
+
ATOM 410 SD MET A 48 35.959 0.119 68.525 1.00 95.26 S
|
| 411 |
+
ATOM 411 C ASP A 49 37.554 4.740 69.815 1.00 96.98 C
|
| 412 |
+
ATOM 412 CA ASP A 49 36.569 4.433 70.942 1.00 96.90 C
|
| 413 |
+
ATOM 413 CB ASP A 49 37.274 4.529 72.297 1.00 96.70 C
|
| 414 |
+
ATOM 414 CG ASP A 49 38.484 3.618 72.401 1.00 95.85 C
|
| 415 |
+
ATOM 415 N ASP A 49 35.968 3.115 70.769 1.00 96.88 N
|
| 416 |
+
ATOM 416 O ASP A 49 37.966 3.839 69.083 1.00 96.85 O
|
| 417 |
+
ATOM 417 OD1 ASP A 49 39.626 4.099 72.231 1.00 93.49 O
|
| 418 |
+
ATOM 418 OD2 ASP A 49 38.295 2.409 72.652 1.00 93.13 O
|
| 419 |
+
ATOM 419 C MET A 50 40.189 5.833 68.739 1.00 97.06 C
|
| 420 |
+
ATOM 420 CA MET A 50 38.789 6.425 68.608 1.00 97.12 C
|
| 421 |
+
ATOM 421 CB MET A 50 38.870 7.952 68.562 1.00 96.25 C
|
| 422 |
+
ATOM 422 CE MET A 50 37.887 11.066 69.187 1.00 65.30 C
|
| 423 |
+
ATOM 423 CG MET A 50 37.688 8.607 67.865 1.00 82.01 C
|
| 424 |
+
ATOM 424 N MET A 50 37.935 5.989 69.709 1.00 97.23 N
|
| 425 |
+
ATOM 425 O MET A 50 40.829 5.518 67.735 1.00 96.58 O
|
| 426 |
+
ATOM 426 SD MET A 50 37.980 10.384 67.508 1.00 65.54 S
|
| 427 |
+
ATOM 427 C GLY A 51 42.101 3.621 69.600 1.00 96.33 C
|
| 428 |
+
ATOM 428 CA GLY A 51 42.023 5.040 70.130 1.00 96.33 C
|
| 429 |
+
ATOM 429 N GLY A 51 40.723 5.656 69.924 1.00 96.43 N
|
| 430 |
+
ATOM 430 O GLY A 51 43.105 3.231 68.999 1.00 96.02 O
|
| 431 |
+
ATOM 431 C THR A 52 40.898 1.483 67.837 1.00 96.56 C
|
| 432 |
+
ATOM 432 CA THR A 52 40.935 1.474 69.363 1.00 96.50 C
|
| 433 |
+
ATOM 433 CB THR A 52 39.683 0.761 69.905 1.00 96.21 C
|
| 434 |
+
ATOM 434 CG2 THR A 52 39.554 -0.643 69.323 1.00 94.57 C
|
| 435 |
+
ATOM 435 N THR A 52 41.039 2.832 69.885 1.00 96.49 N
|
| 436 |
+
ATOM 436 O THR A 52 41.601 0.703 67.189 1.00 96.41 O
|
| 437 |
+
ATOM 437 OG1 THR A 52 39.772 0.670 71.332 1.00 93.46 O
|
| 438 |
+
ATOM 438 C ILE A 53 41.331 2.843 65.220 1.00 96.89 C
|
| 439 |
+
ATOM 439 CA ILE A 53 39.985 2.453 65.826 1.00 96.98 C
|
| 440 |
+
ATOM 440 CB ILE A 53 38.894 3.462 65.404 1.00 96.95 C
|
| 441 |
+
ATOM 441 CD1 ILE A 53 36.436 4.074 65.787 1.00 96.36 C
|
| 442 |
+
ATOM 442 CG1 ILE A 53 37.525 3.021 65.936 1.00 96.80 C
|
| 443 |
+
ATOM 443 CG2 ILE A 53 38.865 3.620 63.882 1.00 96.81 C
|
| 444 |
+
ATOM 444 N ILE A 53 40.103 2.371 67.278 1.00 96.98 N
|
| 445 |
+
ATOM 445 O ILE A 53 41.763 2.258 64.223 1.00 96.66 O
|
| 446 |
+
ATOM 446 C LYS A 54 44.309 3.174 65.379 1.00 96.25 C
|
| 447 |
+
ATOM 447 CA LYS A 54 43.288 4.308 65.347 1.00 96.43 C
|
| 448 |
+
ATOM 448 CB LYS A 54 43.784 5.485 66.186 1.00 96.02 C
|
| 449 |
+
ATOM 449 CD LYS A 54 45.491 7.305 66.523 1.00 89.88 C
|
| 450 |
+
ATOM 450 CE LYS A 54 46.786 7.925 66.016 1.00 85.53 C
|
| 451 |
+
ATOM 451 CG LYS A 54 45.082 6.100 65.684 1.00 93.43 C
|
| 452 |
+
ATOM 452 N LYS A 54 41.983 3.853 65.821 1.00 96.51 N
|
| 453 |
+
ATOM 453 NZ LYS A 54 47.944 6.994 66.171 1.00 77.27 N
|
| 454 |
+
ATOM 454 O LYS A 54 45.048 2.971 64.413 1.00 95.82 O
|
| 455 |
+
ATOM 455 C ARG A 55 45.009 0.225 65.531 1.00 96.17 C
|
| 456 |
+
ATOM 456 CA ARG A 55 45.317 1.295 66.572 1.00 96.08 C
|
| 457 |
+
ATOM 457 CB ARG A 55 45.254 0.692 67.978 1.00 94.88 C
|
| 458 |
+
ATOM 458 CD ARG A 55 46.316 -0.823 69.687 1.00 71.13 C
|
| 459 |
+
ATOM 459 CG ARG A 55 46.276 -0.407 68.223 1.00 77.87 C
|
| 460 |
+
ATOM 460 CZ ARG A 55 44.648 -1.400 71.419 1.00 62.41 C
|
| 461 |
+
ATOM 461 N ARG A 55 44.395 2.420 66.456 1.00 96.23 N
|
| 462 |
+
ATOM 462 NE ARG A 55 45.016 -1.308 70.145 1.00 67.12 N
|
| 463 |
+
ATOM 463 NH1 ARG A 55 45.477 -1.040 72.393 1.00 51.79 N
|
| 464 |
+
ATOM 464 NH2 ARG A 55 43.442 -1.854 71.724 1.00 45.39 N
|
| 465 |
+
ATOM 465 O ARG A 55 45.923 -0.342 64.927 1.00 95.82 O
|
| 466 |
+
ATOM 466 C ARG A 56 43.743 -0.592 62.914 1.00 95.70 C
|
| 467 |
+
ATOM 467 CA ARG A 56 43.328 -1.020 64.318 1.00 95.78 C
|
| 468 |
+
ATOM 468 CB ARG A 56 41.819 -1.276 64.363 1.00 95.44 C
|
| 469 |
+
ATOM 469 CD ARG A 56 39.861 -2.298 65.573 1.00 92.31 C
|
| 470 |
+
ATOM 470 CG ARG A 56 41.372 -2.116 65.548 1.00 94.22 C
|
| 471 |
+
ATOM 471 CZ ARG A 56 38.176 -3.403 67.005 1.00 88.79 C
|
| 472 |
+
ATOM 472 N ARG A 56 43.708 -0.017 65.307 1.00 95.76 N
|
| 473 |
+
ATOM 473 NE ARG A 56 39.441 -3.168 66.668 1.00 91.27 N
|
| 474 |
+
ATOM 474 NH1 ARG A 56 37.178 -2.836 66.337 1.00 81.58 N
|
| 475 |
+
ATOM 475 NH2 ARG A 56 37.905 -4.212 68.020 1.00 80.37 N
|
| 476 |
+
ATOM 476 O ARG A 56 44.235 -1.406 62.130 1.00 95.35 O
|
| 477 |
+
ATOM 477 C LEU A 57 45.518 1.066 61.159 1.00 95.30 C
|
| 478 |
+
ATOM 478 CA LEU A 57 44.005 1.184 61.299 1.00 95.61 C
|
| 479 |
+
ATOM 479 CB LEU A 57 43.577 2.645 61.144 1.00 95.47 C
|
| 480 |
+
ATOM 480 CD1 LEU A 57 41.742 4.348 61.007 1.00 94.44 C
|
| 481 |
+
ATOM 481 CD2 LEU A 57 41.856 2.492 59.322 1.00 94.09 C
|
| 482 |
+
ATOM 482 CG LEU A 57 42.114 2.888 60.772 1.00 95.15 C
|
| 483 |
+
ATOM 483 N LEU A 57 43.559 0.656 62.585 1.00 95.64 N
|
| 484 |
+
ATOM 484 O LEU A 57 46.018 0.647 60.112 1.00 94.75 O
|
| 485 |
+
ATOM 485 C GLU A 58 48.299 -0.027 62.066 1.00 94.46 C
|
| 486 |
+
ATOM 486 CA GLU A 58 47.750 1.391 62.180 1.00 94.77 C
|
| 487 |
+
ATOM 487 CB GLU A 58 48.305 2.072 63.434 1.00 94.28 C
|
| 488 |
+
ATOM 488 CD GLU A 58 48.487 4.216 64.784 1.00 90.41 C
|
| 489 |
+
ATOM 489 CG GLU A 58 48.102 3.579 63.458 1.00 92.52 C
|
| 490 |
+
ATOM 490 N GLU A 58 46.290 1.394 62.198 1.00 94.92 N
|
| 491 |
+
ATOM 491 O GLU A 58 49.405 -0.233 61.563 1.00 93.73 O
|
| 492 |
+
ATOM 492 OE1 GLU A 58 48.703 3.478 65.772 1.00 88.21 O
|
| 493 |
+
ATOM 493 OE2 GLU A 58 48.574 5.463 64.835 1.00 87.91 O
|
| 494 |
+
ATOM 494 C ASN A 59 47.320 -3.176 61.323 1.00 93.98 C
|
| 495 |
+
ATOM 495 CA ASN A 59 47.947 -2.377 62.463 1.00 94.12 C
|
| 496 |
+
ATOM 496 CB ASN A 59 47.652 -3.049 63.805 1.00 93.32 C
|
| 497 |
+
ATOM 497 CG ASN A 59 48.540 -2.536 64.922 1.00 89.56 C
|
| 498 |
+
ATOM 498 N ASN A 59 47.480 -0.995 62.469 1.00 94.37 N
|
| 499 |
+
ATOM 499 ND2 ASN A 59 47.946 -2.276 66.080 1.00 81.86 N
|
| 500 |
+
ATOM 500 O ASN A 59 47.378 -4.406 61.316 1.00 93.12 O
|
| 501 |
+
ATOM 501 OD1 ASN A 59 49.751 -2.375 64.745 1.00 83.22 O
|
| 502 |
+
ATOM 502 C ASN A 60 45.100 -4.231 59.601 1.00 93.44 C
|
| 503 |
+
ATOM 503 CA ASN A 60 46.097 -3.144 59.208 1.00 93.66 C
|
| 504 |
+
ATOM 504 CB ASN A 60 47.169 -3.717 58.279 1.00 92.42 C
|
| 505 |
+
ATOM 505 CG ASN A 60 48.092 -2.650 57.725 1.00 87.41 C
|
| 506 |
+
ATOM 506 N ASN A 60 46.712 -2.532 60.382 1.00 93.68 N
|
| 507 |
+
ATOM 507 ND2 ASN A 60 49.383 -2.954 57.668 1.00 78.45 N
|
| 508 |
+
ATOM 508 O ASN A 60 45.067 -5.299 58.987 1.00 92.26 O
|
| 509 |
+
ATOM 509 OD1 ASN A 60 47.649 -1.562 57.349 1.00 79.99 O
|
| 510 |
+
ATOM 510 C TYR A 61 42.112 -4.981 60.292 1.00 94.24 C
|
| 511 |
+
ATOM 511 CA TYR A 61 43.311 -4.845 61.222 1.00 94.41 C
|
| 512 |
+
ATOM 512 CB TYR A 61 42.851 -4.362 62.601 1.00 94.01 C
|
| 513 |
+
ATOM 513 CD1 TYR A 61 42.001 -6.387 63.848 1.00 90.39 C
|
| 514 |
+
ATOM 514 CD2 TYR A 61 40.411 -4.772 63.093 1.00 90.27 C
|
| 515 |
+
ATOM 515 CE1 TYR A 61 40.975 -7.153 64.393 1.00 89.50 C
|
| 516 |
+
ATOM 516 CE2 TYR A 61 39.377 -5.530 63.634 1.00 90.04 C
|
| 517 |
+
ATOM 517 CG TYR A 61 41.734 -5.189 63.192 1.00 92.92 C
|
| 518 |
+
ATOM 518 CZ TYR A 61 39.668 -6.717 64.281 1.00 88.71 C
|
| 519 |
+
ATOM 519 N TYR A 61 44.303 -3.932 60.664 1.00 94.40 N
|
| 520 |
+
ATOM 520 O TYR A 61 41.547 -6.070 60.153 1.00 93.57 O
|
| 521 |
+
ATOM 521 OH TYR A 61 38.649 -7.471 64.818 1.00 81.63 O
|
| 522 |
+
ATOM 522 C TYR A 62 40.713 -4.556 57.466 1.00 94.25 C
|
| 523 |
+
ATOM 523 CA TYR A 62 40.443 -3.978 58.851 1.00 94.80 C
|
| 524 |
+
ATOM 524 CB TYR A 62 39.897 -2.553 58.723 1.00 94.84 C
|
| 525 |
+
ATOM 525 CD1 TYR A 62 38.421 -2.534 60.773 1.00 94.77 C
|
| 526 |
+
ATOM 526 CD2 TYR A 62 40.059 -0.810 60.541 1.00 94.43 C
|
| 527 |
+
ATOM 527 CE1 TYR A 62 38.005 -1.985 61.981 1.00 94.07 C
|
| 528 |
+
ATOM 528 CE2 TYR A 62 39.651 -0.253 61.749 1.00 93.96 C
|
| 529 |
+
ATOM 529 CG TYR A 62 39.451 -1.955 60.036 1.00 95.08 C
|
| 530 |
+
ATOM 530 CZ TYR A 62 38.626 -0.846 62.461 1.00 94.01 C
|
| 531 |
+
ATOM 531 N TYR A 62 41.652 -3.993 59.667 1.00 94.68 N
|
| 532 |
+
ATOM 532 O TYR A 62 41.721 -4.228 56.836 1.00 93.45 O
|
| 533 |
+
ATOM 533 OH TYR A 62 38.218 -0.299 63.657 1.00 91.12 O
|
| 534 |
+
ATOM 534 C TRP A 63 39.193 -4.989 54.705 1.00 93.10 C
|
| 535 |
+
ATOM 535 CA TRP A 63 39.805 -5.954 55.715 1.00 93.21 C
|
| 536 |
+
ATOM 536 CB TRP A 63 39.101 -7.312 55.634 1.00 91.19 C
|
| 537 |
+
ATOM 537 CD1 TRP A 63 38.221 -8.035 53.334 1.00 66.32 C
|
| 538 |
+
ATOM 538 CD2 TRP A 63 40.331 -8.656 53.754 1.00 67.21 C
|
| 539 |
+
ATOM 539 CE2 TRP A 63 39.973 -9.114 52.467 1.00 63.24 C
|
| 540 |
+
ATOM 540 CE3 TRP A 63 41.618 -8.929 54.237 1.00 60.84 C
|
| 541 |
+
ATOM 541 CG TRP A 63 39.197 -7.968 54.290 1.00 77.64 C
|
| 542 |
+
ATOM 542 CH2 TRP A 63 42.109 -10.085 52.154 1.00 63.44 C
|
| 543 |
+
ATOM 543 CZ2 TRP A 63 40.856 -9.831 51.657 1.00 72.74 C
|
| 544 |
+
ATOM 544 CZ3 TRP A 63 42.495 -9.643 53.429 1.00 61.39 C
|
| 545 |
+
ATOM 545 N TRP A 63 39.724 -5.415 57.068 1.00 93.39 N
|
| 546 |
+
ATOM 546 NE1 TRP A 63 38.681 -8.723 52.235 1.00 73.48 N
|
| 547 |
+
ATOM 547 O TRP A 63 39.663 -4.887 53.570 1.00 91.79 O
|
| 548 |
+
ATOM 548 C ALA A 64 37.130 -2.000 54.942 1.00 94.27 C
|
| 549 |
+
ATOM 549 CA ALA A 64 37.459 -3.286 54.188 1.00 93.73 C
|
| 550 |
+
ATOM 550 CB ALA A 64 36.180 -3.929 53.657 1.00 92.71 C
|
| 551 |
+
ATOM 551 N ALA A 64 38.184 -4.223 55.042 1.00 93.57 N
|
| 552 |
+
ATOM 552 O ALA A 64 37.025 -2.002 56.170 1.00 94.07 O
|
| 553 |
+
ATOM 553 C ALA A 65 35.277 0.249 55.485 1.00 95.27 C
|
| 554 |
+
ATOM 554 CA ALA A 65 36.596 0.331 54.721 1.00 95.23 C
|
| 555 |
+
ATOM 555 CB ALA A 65 36.505 1.383 53.619 1.00 94.68 C
|
| 556 |
+
ATOM 556 N ALA A 65 36.957 -0.967 54.157 1.00 95.02 N
|
| 557 |
+
ATOM 557 O ALA A 65 35.089 0.944 56.487 1.00 94.99 O
|
| 558 |
+
ATOM 558 C SER A 66 33.186 -1.177 57.103 1.00 95.23 C
|
| 559 |
+
ATOM 559 CA SER A 66 33.060 -0.729 55.651 1.00 95.14 C
|
| 560 |
+
ATOM 560 CB SER A 66 32.193 -1.721 54.876 1.00 94.47 C
|
| 561 |
+
ATOM 561 N SER A 66 34.371 -0.596 55.024 1.00 95.13 N
|
| 562 |
+
ATOM 562 O SER A 66 32.407 -0.750 57.960 1.00 94.95 O
|
| 563 |
+
ATOM 563 OG SER A 66 32.819 -2.991 54.809 1.00 87.71 O
|
| 564 |
+
ATOM 564 C GLU A 67 34.817 -1.314 59.680 1.00 95.65 C
|
| 565 |
+
ATOM 565 CA GLU A 67 34.373 -2.475 58.794 1.00 95.39 C
|
| 566 |
+
ATOM 566 CB GLU A 67 35.416 -3.595 58.834 1.00 94.55 C
|
| 567 |
+
ATOM 567 CD GLU A 67 36.063 -5.936 58.088 1.00 81.88 C
|
| 568 |
+
ATOM 568 CG GLU A 67 34.994 -4.855 58.092 1.00 88.08 C
|
| 569 |
+
ATOM 569 N GLU A 67 34.144 -2.034 57.421 1.00 95.40 N
|
| 570 |
+
ATOM 570 O GLU A 67 34.321 -1.154 60.797 1.00 95.43 O
|
| 571 |
+
ATOM 571 OE1 GLU A 67 37.216 -5.650 58.484 1.00 78.39 O
|
| 572 |
+
ATOM 572 OE2 GLU A 67 35.746 -7.077 57.686 1.00 75.43 O
|
| 573 |
+
ATOM 573 C CYS A 68 35.129 1.595 60.106 1.00 96.55 C
|
| 574 |
+
ATOM 574 CA CYS A 68 36.240 0.574 59.894 1.00 96.50 C
|
| 575 |
+
ATOM 575 CB CYS A 68 37.407 1.225 59.152 1.00 96.24 C
|
| 576 |
+
ATOM 576 N CYS A 68 35.749 -0.586 59.157 1.00 96.43 N
|
| 577 |
+
ATOM 577 O CYS A 68 34.964 2.118 61.209 1.00 96.36 O
|
| 578 |
+
ATOM 578 SG CYS A 68 38.088 2.672 59.991 1.00 95.67 S
|
| 579 |
+
ATOM 579 C MET A 69 32.178 2.376 60.183 1.00 96.95 C
|
| 580 |
+
ATOM 580 CA MET A 69 33.232 2.854 59.189 1.00 96.93 C
|
| 581 |
+
ATOM 581 CB MET A 69 32.589 3.096 57.822 1.00 96.47 C
|
| 582 |
+
ATOM 582 CE MET A 69 32.383 2.783 54.532 1.00 79.01 C
|
| 583 |
+
ATOM 583 CG MET A 69 33.465 3.888 56.865 1.00 92.26 C
|
| 584 |
+
ATOM 584 N MET A 69 34.321 1.888 59.081 1.00 96.99 N
|
| 585 |
+
ATOM 585 O MET A 69 31.571 3.185 60.887 1.00 96.70 O
|
| 586 |
+
ATOM 586 SD MET A 69 32.568 4.394 55.346 1.00 84.29 S
|
| 587 |
+
ATOM 587 C GLN A 70 31.574 0.800 62.702 1.00 97.19 C
|
| 588 |
+
ATOM 588 CA GLN A 70 31.082 0.527 61.284 1.00 97.02 C
|
| 589 |
+
ATOM 589 CB GLN A 70 30.907 -0.977 61.070 1.00 95.99 C
|
| 590 |
+
ATOM 590 CD GLN A 70 28.479 -1.154 61.764 1.00 68.49 C
|
| 591 |
+
ATOM 591 CG GLN A 70 29.901 -1.619 62.014 1.00 75.46 C
|
| 592 |
+
ATOM 592 N GLN A 70 31.999 1.083 60.293 1.00 97.15 N
|
| 593 |
+
ATOM 593 NE2 GLN A 70 27.648 -1.201 62.799 1.00 53.58 N
|
| 594 |
+
ATOM 594 O GLN A 70 30.778 1.104 63.593 1.00 96.99 O
|
| 595 |
+
ATOM 595 OE1 GLN A 70 28.131 -0.754 60.648 1.00 62.05 O
|
| 596 |
+
ATOM 596 C ASP A 71 33.211 2.471 64.626 1.00 97.11 C
|
| 597 |
+
ATOM 597 CA ASP A 71 33.433 1.007 64.250 1.00 97.01 C
|
| 598 |
+
ATOM 598 CB ASP A 71 34.925 0.673 64.294 1.00 96.78 C
|
| 599 |
+
ATOM 599 CG ASP A 71 35.195 -0.806 64.501 1.00 95.86 C
|
| 600 |
+
ATOM 600 N ASP A 71 32.881 0.715 62.930 1.00 97.00 N
|
| 601 |
+
ATOM 601 O ASP A 71 32.864 2.778 65.767 1.00 96.99 O
|
| 602 |
+
ATOM 602 OD1 ASP A 71 34.235 -1.579 64.702 1.00 93.19 O
|
| 603 |
+
ATOM 603 OD2 ASP A 71 36.381 -1.202 64.467 1.00 92.93 O
|
| 604 |
+
ATOM 604 C PHE A 72 31.561 4.946 64.285 1.00 97.50 C
|
| 605 |
+
ATOM 605 CA PHE A 72 33.034 4.785 63.929 1.00 97.48 C
|
| 606 |
+
ATOM 606 CB PHE A 72 33.380 5.655 62.718 1.00 97.38 C
|
| 607 |
+
ATOM 607 CD1 PHE A 72 35.332 7.030 63.513 1.00 95.80 C
|
| 608 |
+
ATOM 608 CD2 PHE A 72 35.687 5.468 61.736 1.00 95.54 C
|
| 609 |
+
ATOM 609 CE1 PHE A 72 36.673 7.405 63.456 1.00 94.55 C
|
| 610 |
+
ATOM 610 CE2 PHE A 72 37.027 5.838 61.675 1.00 94.26 C
|
| 611 |
+
ATOM 611 CG PHE A 72 34.828 6.060 62.655 1.00 96.86 C
|
| 612 |
+
ATOM 612 CZ PHE A 72 37.518 6.808 62.535 1.00 93.71 C
|
| 613 |
+
ATOM 613 N PHE A 72 33.352 3.387 63.663 1.00 97.54 N
|
| 614 |
+
ATOM 614 O PHE A 72 31.222 5.640 65.245 1.00 97.31 O
|
| 615 |
+
ATOM 615 C ASN A 73 28.915 3.837 65.178 1.00 97.42 C
|
| 616 |
+
ATOM 616 CA ASN A 73 29.268 4.401 63.805 1.00 97.36 C
|
| 617 |
+
ATOM 617 CB ASN A 73 28.483 3.673 62.713 1.00 96.77 C
|
| 618 |
+
ATOM 618 CG ASN A 73 28.493 4.416 61.391 1.00 85.37 C
|
| 619 |
+
ATOM 619 N ASN A 73 30.702 4.322 63.546 1.00 97.47 N
|
| 620 |
+
ATOM 620 ND2 ASN A 73 28.288 3.688 60.300 1.00 63.20 N
|
| 621 |
+
ATOM 621 O ASN A 73 28.075 4.395 65.886 1.00 97.23 O
|
| 622 |
+
ATOM 622 OD1 ASN A 73 28.685 5.635 61.352 1.00 66.13 O
|
| 623 |
+
ATOM 623 C THR A 74 29.696 3.083 67.928 1.00 97.25 C
|
| 624 |
+
ATOM 624 CA THR A 74 29.325 2.112 66.811 1.00 97.18 C
|
| 625 |
+
ATOM 625 CB THR A 74 30.125 0.806 66.975 1.00 96.89 C
|
| 626 |
+
ATOM 626 CG2 THR A 74 29.965 0.236 68.380 1.00 95.11 C
|
| 627 |
+
ATOM 627 N THR A 74 29.559 2.715 65.503 1.00 97.21 N
|
| 628 |
+
ATOM 628 O THR A 74 28.957 3.225 68.904 1.00 97.13 O
|
| 629 |
+
ATOM 629 OG1 THR A 74 29.654 -0.158 66.024 1.00 93.12 O
|
| 630 |
+
ATOM 630 C MET A 75 30.230 5.857 68.941 1.00 97.31 C
|
| 631 |
+
ATOM 631 CA MET A 75 31.245 4.736 68.747 1.00 97.26 C
|
| 632 |
+
ATOM 632 CB MET A 75 32.598 5.320 68.338 1.00 97.04 C
|
| 633 |
+
ATOM 633 CE MET A 75 33.787 8.262 67.328 1.00 89.05 C
|
| 634 |
+
ATOM 634 CG MET A 75 33.121 6.381 69.292 1.00 95.72 C
|
| 635 |
+
ATOM 635 N MET A 75 30.778 3.776 67.751 1.00 97.29 N
|
| 636 |
+
ATOM 636 O MET A 75 29.854 6.170 70.072 1.00 97.11 O
|
| 637 |
+
ATOM 637 SD MET A 75 34.581 7.270 68.623 1.00 94.23 S
|
| 638 |
+
ATOM 638 C PHE A 76 27.477 7.038 68.530 1.00 96.95 C
|
| 639 |
+
ATOM 639 CA PHE A 76 28.798 7.541 67.960 1.00 97.03 C
|
| 640 |
+
ATOM 640 CB PHE A 76 28.566 8.182 66.587 1.00 96.88 C
|
| 641 |
+
ATOM 641 CD1 PHE A 76 30.324 9.965 66.836 1.00 95.54 C
|
| 642 |
+
ATOM 642 CD2 PHE A 76 30.288 8.676 64.823 1.00 95.28 C
|
| 643 |
+
ATOM 643 CE1 PHE A 76 31.419 10.684 66.362 1.00 94.29 C
|
| 644 |
+
ATOM 644 CE2 PHE A 76 31.382 9.390 64.343 1.00 94.09 C
|
| 645 |
+
ATOM 645 CG PHE A 76 29.750 8.957 66.072 1.00 96.44 C
|
| 646 |
+
ATOM 646 CZ PHE A 76 31.945 10.394 65.112 1.00 93.54 C
|
| 647 |
+
ATOM 647 N PHE A 76 29.768 6.458 67.864 1.00 97.05 N
|
| 648 |
+
ATOM 648 O PHE A 76 26.887 7.678 69.403 1.00 96.69 O
|
| 649 |
+
ATOM 649 C THR A 77 25.778 4.986 69.998 1.00 96.93 C
|
| 650 |
+
ATOM 650 CA THR A 77 25.740 5.287 68.502 1.00 96.89 C
|
| 651 |
+
ATOM 651 CB THR A 77 25.401 4.002 67.726 1.00 96.30 C
|
| 652 |
+
ATOM 652 CG2 THR A 77 24.103 3.381 68.229 1.00 86.42 C
|
| 653 |
+
ATOM 653 N THR A 77 27.008 5.856 68.057 1.00 96.99 N
|
| 654 |
+
ATOM 654 O THR A 77 24.817 5.266 70.718 1.00 96.70 O
|
| 655 |
+
ATOM 655 OG1 THR A 77 25.261 4.314 66.334 1.00 82.12 O
|
| 656 |
+
ATOM 656 C ASN A 78 26.795 5.476 72.732 1.00 96.97 C
|
| 657 |
+
ATOM 657 CA ASN A 78 26.990 4.194 71.929 1.00 96.97 C
|
| 658 |
+
ATOM 658 CB ASN A 78 28.353 3.574 72.241 1.00 96.78 C
|
| 659 |
+
ATOM 659 CG ASN A 78 28.474 2.147 71.743 1.00 95.99 C
|
| 660 |
+
ATOM 660 N ASN A 78 26.853 4.435 70.496 1.00 96.96 N
|
| 661 |
+
ATOM 661 ND2 ASN A 78 29.703 1.655 71.648 1.00 94.39 N
|
| 662 |
+
ATOM 662 O ASN A 78 26.149 5.464 73.783 1.00 96.76 O
|
| 663 |
+
ATOM 663 OD1 ASN A 78 27.471 1.493 71.446 1.00 93.75 O
|
| 664 |
+
ATOM 664 C CYS A 79 25.768 8.240 72.948 1.00 96.63 C
|
| 665 |
+
ATOM 665 CA CYS A 79 27.234 7.824 72.888 1.00 96.76 C
|
| 666 |
+
ATOM 666 CB CYS A 79 28.052 8.906 72.186 1.00 96.53 C
|
| 667 |
+
ATOM 667 N CYS A 79 27.385 6.543 72.206 1.00 96.81 N
|
| 668 |
+
ATOM 668 O CYS A 79 25.280 8.661 73.997 1.00 96.20 O
|
| 669 |
+
ATOM 669 SG CYS A 79 27.870 10.547 72.917 1.00 95.87 S
|
| 670 |
+
ATOM 670 C TYR A 80 22.779 7.579 72.695 1.00 96.48 C
|
| 671 |
+
ATOM 671 CA TYR A 80 23.670 8.465 71.833 1.00 96.73 C
|
| 672 |
+
ATOM 672 CB TYR A 80 23.191 8.429 70.378 1.00 96.55 C
|
| 673 |
+
ATOM 673 CD1 TYR A 80 24.504 10.542 69.939 1.00 95.10 C
|
| 674 |
+
ATOM 674 CD2 TYR A 80 24.142 9.036 68.121 1.00 94.83 C
|
| 675 |
+
ATOM 675 CE1 TYR A 80 25.210 11.397 69.100 1.00 93.93 C
|
| 676 |
+
ATOM 676 CE2 TYR A 80 24.846 9.884 67.272 1.00 93.78 C
|
| 677 |
+
ATOM 677 CG TYR A 80 23.959 9.352 69.463 1.00 96.07 C
|
| 678 |
+
ATOM 678 CZ TYR A 80 25.376 11.060 67.770 1.00 93.24 C
|
| 679 |
+
ATOM 679 N TYR A 80 25.065 8.049 71.923 1.00 96.79 N
|
| 680 |
+
ATOM 680 O TYR A 80 21.783 8.046 73.252 1.00 95.99 O
|
| 681 |
+
ATOM 681 OH TYR A 80 26.075 11.901 66.934 1.00 92.30 O
|
| 682 |
+
ATOM 682 C ILE A 81 22.491 5.699 75.047 1.00 96.58 C
|
| 683 |
+
ATOM 683 CA ILE A 81 22.320 5.410 73.558 1.00 96.72 C
|
| 684 |
+
ATOM 684 CB ILE A 81 22.716 3.948 73.247 1.00 96.30 C
|
| 685 |
+
ATOM 685 CD1 ILE A 81 22.853 2.243 71.340 1.00 87.13 C
|
| 686 |
+
ATOM 686 CG1 ILE A 81 22.282 3.567 71.827 1.00 91.91 C
|
| 687 |
+
ATOM 687 CG2 ILE A 81 22.109 2.994 74.280 1.00 91.30 C
|
| 688 |
+
ATOM 688 N ILE A 81 23.113 6.354 72.777 1.00 96.86 N
|
| 689 |
+
ATOM 689 O ILE A 81 21.517 5.690 75.803 1.00 96.10 O
|
| 690 |
+
ATOM 690 C TYR A 82 23.602 7.439 77.467 1.00 96.63 C
|
| 691 |
+
ATOM 691 CA TYR A 82 23.902 6.059 76.893 1.00 96.73 C
|
| 692 |
+
ATOM 692 CB TYR A 82 25.362 5.687 77.165 1.00 96.45 C
|
| 693 |
+
ATOM 693 CD1 TYR A 82 26.314 6.595 79.321 1.00 94.17 C
|
| 694 |
+
ATOM 694 CD2 TYR A 82 25.386 4.393 79.331 1.00 93.95 C
|
| 695 |
+
ATOM 695 CE1 TYR A 82 26.622 6.478 80.673 1.00 93.05 C
|
| 696 |
+
ATOM 696 CE2 TYR A 82 25.690 4.265 80.682 1.00 92.94 C
|
| 697 |
+
ATOM 697 CG TYR A 82 25.693 5.556 78.631 1.00 95.68 C
|
| 698 |
+
ATOM 698 CZ TYR A 82 26.306 5.311 81.343 1.00 92.32 C
|
| 699 |
+
ATOM 699 N TYR A 82 23.620 6.017 75.462 1.00 96.73 N
|
| 700 |
+
ATOM 700 O TYR A 82 23.251 7.566 78.642 1.00 96.15 O
|
| 701 |
+
ATOM 701 OH TYR A 82 26.609 5.190 82.681 1.00 91.09 O
|
| 702 |
+
ATOM 702 C ASN A 83 22.315 10.502 76.799 1.00 96.26 C
|
| 703 |
+
ATOM 703 CA ASN A 83 23.640 9.863 77.205 1.00 96.40 C
|
| 704 |
+
ATOM 704 CB ASN A 83 24.814 10.704 76.698 1.00 95.99 C
|
| 705 |
+
ATOM 705 CG ASN A 83 26.157 10.161 77.143 1.00 94.35 C
|
| 706 |
+
ATOM 706 N ASN A 83 23.745 8.491 76.719 1.00 96.41 N
|
| 707 |
+
ATOM 707 ND2 ASN A 83 26.855 9.487 76.236 1.00 92.08 N
|
| 708 |
+
ATOM 708 O ASN A 83 21.688 10.077 75.827 1.00 95.76 O
|
| 709 |
+
ATOM 709 OD1 ASN A 83 26.564 10.346 78.293 1.00 91.92 O
|
| 710 |
+
ATOM 710 C LYS A 84 21.119 13.201 76.003 1.00 96.27 C
|
| 711 |
+
ATOM 711 CA LYS A 84 20.800 12.287 77.183 1.00 96.24 C
|
| 712 |
+
ATOM 712 CB LYS A 84 20.320 13.117 78.375 1.00 95.09 C
|
| 713 |
+
ATOM 713 CD LYS A 84 19.465 13.167 80.742 1.00 79.12 C
|
| 714 |
+
ATOM 714 CE LYS A 84 19.140 12.340 81.978 1.00 70.75 C
|
| 715 |
+
ATOM 715 CG LYS A 84 19.883 12.286 79.572 1.00 84.94 C
|
| 716 |
+
ATOM 716 N LYS A 84 21.961 11.483 77.554 1.00 96.42 N
|
| 717 |
+
ATOM 717 NZ LYS A 84 18.779 13.203 83.142 1.00 65.94 N
|
| 718 |
+
ATOM 718 O LYS A 84 22.253 13.663 75.858 1.00 95.80 O
|
| 719 |
+
ATOM 719 C PRO A 85 20.827 15.714 74.493 1.00 95.11 C
|
| 720 |
+
ATOM 720 CA PRO A 85 20.298 14.334 74.109 1.00 95.89 C
|
| 721 |
+
ATOM 721 CB PRO A 85 18.899 14.436 73.495 1.00 95.06 C
|
| 722 |
+
ATOM 722 CD PRO A 85 18.695 12.768 75.254 1.00 91.82 C
|
| 723 |
+
ATOM 723 CG PRO A 85 18.217 13.165 73.886 1.00 92.97 C
|
| 724 |
+
ATOM 724 N PRO A 85 20.096 13.462 75.268 1.00 96.00 N
|
| 725 |
+
ATOM 725 O PRO A 85 21.467 16.384 73.678 1.00 93.87 O
|
| 726 |
+
ATOM 726 C THR A 86 22.434 17.489 76.771 1.00 94.97 C
|
| 727 |
+
ATOM 727 CA THR A 86 21.032 17.499 76.170 1.00 95.39 C
|
| 728 |
+
ATOM 728 CB THR A 86 20.035 18.074 77.194 1.00 94.03 C
|
| 729 |
+
ATOM 729 CG2 THR A 86 18.646 18.227 76.582 1.00 86.36 C
|
| 730 |
+
ATOM 730 N THR A 86 20.641 16.159 75.746 1.00 95.79 N
|
| 731 |
+
ATOM 731 O THR A 86 22.976 18.541 77.113 1.00 93.78 O
|
| 732 |
+
ATOM 732 OG1 THR A 86 19.955 17.193 78.321 1.00 86.88 O
|
| 733 |
+
ATOM 733 C ASP A 87 25.385 16.869 76.526 1.00 95.85 C
|
| 734 |
+
ATOM 734 CA ASP A 87 24.340 16.266 77.462 1.00 95.63 C
|
| 735 |
+
ATOM 735 CB ASP A 87 24.700 14.814 77.787 1.00 95.07 C
|
| 736 |
+
ATOM 736 CG ASP A 87 23.898 14.250 78.947 1.00 92.76 C
|
| 737 |
+
ATOM 737 N ASP A 87 23.005 16.345 76.879 1.00 95.47 N
|
| 738 |
+
ATOM 738 O ASP A 87 25.293 16.719 75.305 1.00 95.58 O
|
| 739 |
+
ATOM 739 OD1 ASP A 87 23.310 15.035 79.721 1.00 91.09 O
|
| 740 |
+
ATOM 740 OD2 ASP A 87 23.858 13.009 79.089 1.00 90.03 O
|
| 741 |
+
ATOM 741 C ASP A 88 28.156 17.147 75.471 1.00 95.67 C
|
| 742 |
+
ATOM 742 CA ASP A 88 27.466 18.178 76.361 1.00 95.24 C
|
| 743 |
+
ATOM 743 CB ASP A 88 28.488 18.841 77.286 1.00 93.98 C
|
| 744 |
+
ATOM 744 CG ASP A 88 27.984 20.139 77.894 1.00 86.37 C
|
| 745 |
+
ATOM 745 N ASP A 88 26.393 17.567 77.137 1.00 95.15 N
|
| 746 |
+
ATOM 746 O ASP A 88 28.511 17.443 74.327 1.00 95.42 O
|
| 747 |
+
ATOM 747 OD1 ASP A 88 26.943 20.660 77.440 1.00 79.72 O
|
| 748 |
+
ATOM 748 OD2 ASP A 88 28.635 20.645 78.833 1.00 84.04 O
|
| 749 |
+
ATOM 749 C ILE A 89 28.289 14.552 73.953 1.00 96.55 C
|
| 750 |
+
ATOM 750 CA ILE A 89 29.066 14.939 75.210 1.00 96.26 C
|
| 751 |
+
ATOM 751 CB ILE A 89 29.332 13.692 76.081 1.00 95.72 C
|
| 752 |
+
ATOM 752 CD1 ILE A 89 30.945 11.711 76.289 1.00 88.04 C
|
| 753 |
+
ATOM 753 CG1 ILE A 89 30.303 12.741 75.370 1.00 92.17 C
|
| 754 |
+
ATOM 754 CG2 ILE A 89 28.019 12.980 76.421 1.00 92.12 C
|
| 755 |
+
ATOM 755 N ILE A 89 28.330 15.959 75.949 1.00 96.09 N
|
| 756 |
+
ATOM 756 O ILE A 89 28.883 14.179 72.939 1.00 96.39 O
|
| 757 |
+
ATOM 757 C VAL A 90 26.413 15.407 71.674 1.00 96.80 C
|
| 758 |
+
ATOM 758 CA VAL A 90 26.182 14.337 72.739 1.00 96.85 C
|
| 759 |
+
ATOM 759 CB VAL A 90 24.679 14.242 73.081 1.00 96.51 C
|
| 760 |
+
ATOM 760 CG1 VAL A 90 23.837 14.197 71.807 1.00 94.67 C
|
| 761 |
+
ATOM 761 CG2 VAL A 90 24.405 13.013 73.947 1.00 94.64 C
|
| 762 |
+
ATOM 762 N VAL A 90 26.983 14.638 73.922 1.00 96.88 N
|
| 763 |
+
ATOM 763 O VAL A 90 26.543 15.093 70.489 1.00 96.54 O
|
| 764 |
+
ATOM 764 C LEU A 91 28.182 17.545 70.602 1.00 96.09 C
|
| 765 |
+
ATOM 765 CA LEU A 91 26.798 17.735 71.212 1.00 95.96 C
|
| 766 |
+
ATOM 766 CB LEU A 91 26.720 19.091 71.918 1.00 94.78 C
|
| 767 |
+
ATOM 767 CD1 LEU A 91 25.434 20.814 73.209 1.00 68.23 C
|
| 768 |
+
ATOM 768 CD2 LEU A 91 24.410 19.742 71.185 1.00 67.85 C
|
| 769 |
+
ATOM 769 CG LEU A 91 25.332 19.537 72.381 1.00 81.89 C
|
| 770 |
+
ATOM 770 N LEU A 91 26.486 16.656 72.143 1.00 96.12 N
|
| 771 |
+
ATOM 771 O LEU A 91 28.375 17.775 69.407 1.00 95.72 O
|
| 772 |
+
ATOM 772 C MET A 92 30.451 15.715 69.834 1.00 96.62 C
|
| 773 |
+
ATOM 773 CA MET A 92 30.459 16.843 70.860 1.00 96.57 C
|
| 774 |
+
ATOM 774 CB MET A 92 31.385 16.484 72.024 1.00 96.17 C
|
| 775 |
+
ATOM 775 CE MET A 92 34.168 16.872 73.849 1.00 86.40 C
|
| 776 |
+
ATOM 776 CG MET A 92 31.607 17.625 73.004 1.00 93.95 C
|
| 777 |
+
ATOM 777 N MET A 92 29.109 17.117 71.344 1.00 96.48 N
|
| 778 |
+
ATOM 778 O MET A 92 31.079 15.826 68.779 1.00 96.43 O
|
| 779 |
+
ATOM 779 SD MET A 92 32.494 17.087 74.518 1.00 92.73 S
|
| 780 |
+
ATOM 780 C ALA A 93 28.991 13.938 67.915 1.00 97.01 C
|
| 781 |
+
ATOM 781 CA ALA A 93 29.625 13.506 69.234 1.00 97.01 C
|
| 782 |
+
ATOM 782 CB ALA A 93 28.812 12.381 69.869 1.00 96.77 C
|
| 783 |
+
ATOM 783 N ALA A 93 29.739 14.634 70.156 1.00 97.02 N
|
| 784 |
+
ATOM 784 O ALA A 93 29.428 13.516 66.841 1.00 96.79 O
|
| 785 |
+
ATOM 785 C GLN A 94 28.259 16.036 65.919 1.00 96.67 C
|
| 786 |
+
ATOM 786 CA GLN A 94 27.308 15.238 66.806 1.00 96.77 C
|
| 787 |
+
ATOM 787 CB GLN A 94 26.090 16.088 67.169 1.00 96.37 C
|
| 788 |
+
ATOM 788 CD GLN A 94 23.814 16.167 68.275 1.00 90.01 C
|
| 789 |
+
ATOM 789 CG GLN A 94 24.929 15.287 67.740 1.00 93.67 C
|
| 790 |
+
ATOM 790 N GLN A 94 27.984 14.769 68.011 1.00 96.85 N
|
| 791 |
+
ATOM 791 NE2 GLN A 94 22.608 15.616 68.349 1.00 87.78 N
|
| 792 |
+
ATOM 792 O GLN A 94 28.234 15.900 64.694 1.00 96.35 O
|
| 793 |
+
ATOM 793 OE1 GLN A 94 24.037 17.332 68.620 1.00 88.68 O
|
| 794 |
+
ATOM 794 C THR A 95 31.043 16.707 65.102 1.00 96.52 C
|
| 795 |
+
ATOM 795 CA THR A 95 30.032 17.622 65.786 1.00 96.43 C
|
| 796 |
+
ATOM 796 CB THR A 95 30.772 18.619 66.697 1.00 95.97 C
|
| 797 |
+
ATOM 797 CG2 THR A 95 31.808 19.416 65.913 1.00 92.07 C
|
| 798 |
+
ATOM 798 N THR A 95 29.055 16.842 66.538 1.00 96.50 N
|
| 799 |
+
ATOM 799 O THR A 95 31.335 16.873 63.915 1.00 96.32 O
|
| 800 |
+
ATOM 800 OG1 THR A 95 29.824 19.525 67.274 1.00 90.26 O
|
| 801 |
+
ATOM 801 C LEU A 96 31.898 13.992 64.142 1.00 97.09 C
|
| 802 |
+
ATOM 802 CA LEU A 96 32.528 14.835 65.245 1.00 97.09 C
|
| 803 |
+
ATOM 803 CB LEU A 96 33.100 13.926 66.337 1.00 96.93 C
|
| 804 |
+
ATOM 804 CD1 LEU A 96 34.400 13.597 68.454 1.00 94.34 C
|
| 805 |
+
ATOM 805 CD2 LEU A 96 35.229 15.202 66.713 1.00 93.99 C
|
| 806 |
+
ATOM 806 CG LEU A 96 33.996 14.598 67.378 1.00 96.20 C
|
| 807 |
+
ATOM 807 N LEU A 96 31.554 15.763 65.810 1.00 97.10 N
|
| 808 |
+
ATOM 808 O LEU A 96 32.534 13.725 63.119 1.00 96.92 O
|
| 809 |
+
ATOM 809 C GLU A 97 29.787 13.520 62.078 1.00 97.21 C
|
| 810 |
+
ATOM 810 CA GLU A 97 30.007 12.729 63.364 1.00 97.32 C
|
| 811 |
+
ATOM 811 CB GLU A 97 28.668 12.218 63.902 1.00 97.03 C
|
| 812 |
+
ATOM 812 CD GLU A 97 26.696 10.652 63.564 1.00 93.18 C
|
| 813 |
+
ATOM 813 CG GLU A 97 27.941 11.277 62.953 1.00 95.54 C
|
| 814 |
+
ATOM 814 N GLU A 97 30.691 13.535 64.370 1.00 97.40 N
|
| 815 |
+
ATOM 815 O GLU A 97 29.883 12.969 60.979 1.00 96.89 O
|
| 816 |
+
ATOM 816 OE1 GLU A 97 26.091 11.268 64.470 1.00 91.18 O
|
| 817 |
+
ATOM 817 OE2 GLU A 97 26.324 9.538 63.132 1.00 91.51 O
|
| 818 |
+
ATOM 818 C LYS A 98 30.612 15.729 60.268 1.00 96.93 C
|
| 819 |
+
ATOM 819 CA LYS A 98 29.301 15.649 61.045 1.00 96.91 C
|
| 820 |
+
ATOM 820 CB LYS A 98 28.846 17.051 61.451 1.00 96.07 C
|
| 821 |
+
ATOM 821 CD LYS A 98 28.050 19.332 60.742 1.00 71.93 C
|
| 822 |
+
ATOM 822 CE LYS A 98 27.828 20.279 59.571 1.00 63.55 C
|
| 823 |
+
ATOM 823 CG LYS A 98 28.548 17.970 60.275 1.00 80.13 C
|
| 824 |
+
ATOM 824 N LYS A 98 29.439 14.794 62.221 1.00 97.06 N
|
| 825 |
+
ATOM 825 NZ LYS A 98 27.338 21.615 60.023 1.00 57.67 N
|
| 826 |
+
ATOM 826 O LYS A 98 30.617 15.643 59.039 1.00 96.64 O
|
| 827 |
+
ATOM 827 C ILE A 99 33.303 14.603 59.639 1.00 96.66 C
|
| 828 |
+
ATOM 828 CA ILE A 99 33.018 15.940 60.319 1.00 96.64 C
|
| 829 |
+
ATOM 829 CB ILE A 99 34.128 16.267 61.343 1.00 96.30 C
|
| 830 |
+
ATOM 830 CD1 ILE A 99 34.815 18.004 63.098 1.00 89.67 C
|
| 831 |
+
ATOM 831 CG1 ILE A 99 33.956 17.694 61.880 1.00 94.20 C
|
| 832 |
+
ATOM 832 CG2 ILE A 99 35.514 16.082 60.717 1.00 93.95 C
|
| 833 |
+
ATOM 833 N ILE A 99 31.704 15.903 60.950 1.00 96.64 N
|
| 834 |
+
ATOM 834 O ILE A 99 33.778 14.566 58.501 1.00 96.47 O
|
| 835 |
+
ATOM 835 C PHE A 100 32.410 11.998 58.485 1.00 97.09 C
|
| 836 |
+
ATOM 836 CA PHE A 100 33.162 12.165 59.801 1.00 97.11 C
|
| 837 |
+
ATOM 837 CB PHE A 100 32.681 11.121 60.815 1.00 97.03 C
|
| 838 |
+
ATOM 838 CD1 PHE A 100 33.778 8.982 60.073 1.00 96.00 C
|
| 839 |
+
ATOM 839 CD2 PHE A 100 31.397 9.149 59.934 1.00 95.77 C
|
| 840 |
+
ATOM 840 CE1 PHE A 100 33.721 7.688 59.563 1.00 95.10 C
|
| 841 |
+
ATOM 841 CE2 PHE A 100 31.333 7.856 59.422 1.00 95.11 C
|
| 842 |
+
ATOM 842 CG PHE A 100 32.617 9.724 60.263 1.00 96.65 C
|
| 843 |
+
ATOM 843 CZ PHE A 100 32.496 7.127 59.237 1.00 94.44 C
|
| 844 |
+
ATOM 844 N PHE A 100 32.986 13.512 60.330 1.00 97.13 N
|
| 845 |
+
ATOM 845 O PHE A 100 32.988 11.567 57.485 1.00 96.85 O
|
| 846 |
+
ATOM 846 C LEU A 101 30.816 13.103 56.159 1.00 96.80 C
|
| 847 |
+
ATOM 847 CA LEU A 101 30.324 12.223 57.304 1.00 96.92 C
|
| 848 |
+
ATOM 848 CB LEU A 101 28.866 12.556 57.629 1.00 96.52 C
|
| 849 |
+
ATOM 849 CD1 LEU A 101 26.765 12.136 58.932 1.00 88.78 C
|
| 850 |
+
ATOM 850 CD2 LEU A 101 28.048 10.207 57.968 1.00 87.78 C
|
| 851 |
+
ATOM 851 CG LEU A 101 28.149 11.599 58.583 1.00 94.06 C
|
| 852 |
+
ATOM 852 N LEU A 101 31.162 12.393 58.486 1.00 97.05 N
|
| 853 |
+
ATOM 853 O LEU A 101 30.803 12.684 54.999 1.00 96.41 O
|
| 854 |
+
ATOM 854 C GLN A 102 33.070 14.646 54.819 1.00 96.34 C
|
| 855 |
+
ATOM 855 CA GLN A 102 31.826 15.227 55.483 1.00 96.30 C
|
| 856 |
+
ATOM 856 CB GLN A 102 32.146 16.592 56.094 1.00 95.24 C
|
| 857 |
+
ATOM 857 CD GLN A 102 31.250 18.694 57.183 1.00 72.26 C
|
| 858 |
+
ATOM 858 CG GLN A 102 30.913 17.416 56.439 1.00 80.25 C
|
| 859 |
+
ATOM 859 N GLN A 102 31.300 14.322 56.499 1.00 96.49 N
|
| 860 |
+
ATOM 860 NE2 GLN A 102 30.255 19.555 57.366 1.00 58.88 N
|
| 861 |
+
ATOM 861 O GLN A 102 33.199 14.678 53.593 1.00 95.92 O
|
| 862 |
+
ATOM 862 OE1 GLN A 102 32.397 18.906 57.591 1.00 68.49 O
|
| 863 |
+
ATOM 863 C LYS A 103 34.935 12.301 54.300 1.00 96.16 C
|
| 864 |
+
ATOM 864 CA LYS A 103 35.206 13.581 55.084 1.00 96.21 C
|
| 865 |
+
ATOM 865 CB LYS A 103 36.214 13.309 56.202 1.00 95.75 C
|
| 866 |
+
ATOM 866 CD LYS A 103 37.511 15.453 55.965 1.00 89.88 C
|
| 867 |
+
ATOM 867 CE LYS A 103 38.000 16.713 56.666 1.00 84.53 C
|
| 868 |
+
ATOM 868 CG LYS A 103 36.712 14.562 56.906 1.00 93.33 C
|
| 869 |
+
ATOM 869 N LYS A 103 33.970 14.133 55.633 1.00 96.30 N
|
| 870 |
+
ATOM 870 NZ LYS A 103 38.549 17.709 55.698 1.00 78.08 N
|
| 871 |
+
ATOM 871 O LYS A 103 35.498 12.097 53.222 1.00 95.76 O
|
| 872 |
+
ATOM 872 C VAL A 104 33.081 10.484 52.756 1.00 95.88 C
|
| 873 |
+
ATOM 873 CA VAL A 104 33.714 10.202 54.116 1.00 96.17 C
|
| 874 |
+
ATOM 874 CB VAL A 104 32.767 9.337 54.977 1.00 95.59 C
|
| 875 |
+
ATOM 875 CG1 VAL A 104 32.139 8.226 54.138 1.00 88.97 C
|
| 876 |
+
ATOM 876 CG2 VAL A 104 33.518 8.751 56.171 1.00 89.02 C
|
| 877 |
+
ATOM 877 N VAL A 104 34.041 11.460 54.778 1.00 96.31 N
|
| 878 |
+
ATOM 878 O VAL A 104 33.255 9.711 51.811 1.00 95.15 O
|
| 879 |
+
ATOM 879 C ALA A 105 32.740 12.183 50.266 1.00 95.59 C
|
| 880 |
+
ATOM 880 CA ALA A 105 31.713 11.908 51.362 1.00 95.80 C
|
| 881 |
+
ATOM 881 CB ALA A 105 30.813 13.126 51.560 1.00 95.04 C
|
| 882 |
+
ATOM 882 N ALA A 105 32.368 11.550 52.617 1.00 95.96 N
|
| 883 |
+
ATOM 883 O ALA A 105 32.448 12.020 49.079 1.00 94.83 O
|
| 884 |
+
ATOM 884 C SER A 106 35.899 11.730 49.458 1.00 95.01 C
|
| 885 |
+
ATOM 885 CA SER A 106 34.969 12.918 49.684 1.00 95.13 C
|
| 886 |
+
ATOM 886 CB SER A 106 35.779 14.127 50.154 1.00 94.18 C
|
| 887 |
+
ATOM 887 N SER A 106 33.924 12.595 50.650 1.00 95.36 N
|
| 888 |
+
ATOM 888 O SER A 106 36.904 11.848 48.754 1.00 94.17 O
|
| 889 |
+
ATOM 889 OG SER A 106 34.954 15.276 50.256 1.00 82.83 O
|
| 890 |
+
ATOM 890 C MET A 107 36.360 8.770 48.545 1.00 95.08 C
|
| 891 |
+
ATOM 891 CA MET A 107 36.467 9.384 49.936 1.00 95.44 C
|
| 892 |
+
ATOM 892 CB MET A 107 36.058 8.358 50.994 1.00 94.79 C
|
| 893 |
+
ATOM 893 CE MET A 107 34.951 5.516 52.155 1.00 86.09 C
|
| 894 |
+
ATOM 894 CG MET A 107 36.944 7.123 51.024 1.00 92.36 C
|
| 895 |
+
ATOM 895 N MET A 107 35.642 10.584 50.040 1.00 95.48 N
|
| 896 |
+
ATOM 896 O MET A 107 35.304 8.831 47.913 1.00 94.22 O
|
| 897 |
+
ATOM 897 SD MET A 107 36.641 6.077 52.502 1.00 92.11 S
|
| 898 |
+
ATOM 898 C PRO A 108 36.242 6.522 46.679 1.00 94.50 C
|
| 899 |
+
ATOM 899 CA PRO A 108 37.428 7.484 46.720 1.00 94.53 C
|
| 900 |
+
ATOM 900 CB PRO A 108 38.751 6.723 46.603 1.00 93.53 C
|
| 901 |
+
ATOM 901 CD PRO A 108 38.938 8.050 48.633 1.00 88.43 C
|
| 902 |
+
ATOM 902 CG PRO A 108 39.703 7.478 47.474 1.00 90.13 C
|
| 903 |
+
ATOM 903 N PRO A 108 37.550 8.177 48.004 1.00 94.52 N
|
| 904 |
+
ATOM 904 O PRO A 108 36.013 5.777 47.636 1.00 93.95 O
|
| 905 |
+
ATOM 905 C GLN A 109 34.651 4.327 45.330 1.00 92.81 C
|
| 906 |
+
ATOM 906 CA GLN A 109 34.342 5.816 45.461 1.00 93.37 C
|
| 907 |
+
ATOM 907 CB GLN A 109 33.519 6.290 44.263 1.00 90.23 C
|
| 908 |
+
ATOM 908 CD GLN A 109 31.687 7.869 43.514 1.00 70.07 C
|
| 909 |
+
ATOM 909 CG GLN A 109 32.834 7.632 44.478 1.00 74.51 C
|
| 910 |
+
ATOM 910 N GLN A 109 35.568 6.598 45.583 1.00 94.19 N
|
| 911 |
+
ATOM 911 NE2 GLN A 109 30.799 8.792 43.863 1.00 57.15 N
|
| 912 |
+
ATOM 912 O GLN A 109 33.938 3.489 45.885 1.00 90.81 O
|
| 913 |
+
ATOM 913 OE1 GLN A 109 31.602 7.226 42.462 1.00 64.84 O
|
| 914 |
+
ATOM 914 C GLU A 110 37.187 2.185 45.421 1.00 94.11 C
|
| 915 |
+
ATOM 915 CA GLU A 110 36.080 2.584 44.448 1.00 93.65 C
|
| 916 |
+
ATOM 916 CB GLU A 110 36.523 2.313 43.008 1.00 91.72 C
|
| 917 |
+
ATOM 917 CD GLU A 110 35.822 2.058 40.579 1.00 72.26 C
|
| 918 |
+
ATOM 918 CG GLU A 110 35.410 2.473 41.983 1.00 77.71 C
|
| 919 |
+
ATOM 919 N GLU A 110 35.712 3.986 44.615 1.00 93.84 N
|
| 920 |
+
ATOM 920 O GLU A 110 38.181 2.899 45.566 1.00 93.58 O
|
| 921 |
+
ATOM 921 OE1 GLU A 110 36.990 1.649 40.386 1.00 67.28 O
|
| 922 |
+
ATOM 922 OE2 GLU A 110 34.973 2.145 39.665 1.00 64.56 O
|
| 923 |
+
ATOM 923 C GLU A 111 38.932 -0.343 46.201 1.00 92.82 C
|
| 924 |
+
ATOM 924 CA GLU A 111 37.932 0.528 46.955 1.00 93.44 C
|
| 925 |
+
ATOM 925 CB GLU A 111 37.293 -0.270 48.095 1.00 92.89 C
|
| 926 |
+
ATOM 926 CD GLU A 111 37.596 -1.116 50.471 1.00 89.87 C
|
| 927 |
+
ATOM 927 CG GLU A 111 38.275 -0.684 49.181 1.00 91.78 C
|
| 928 |
+
ATOM 928 N GLU A 111 36.906 1.052 46.057 1.00 93.23 N
|
| 929 |
+
ATOM 929 O GLU A 111 38.545 -1.294 45.519 1.00 91.56 O
|
| 930 |
+
ATOM 930 OE1 GLU A 111 36.387 -1.443 50.440 1.00 89.30 O
|
| 931 |
+
ATOM 931 OE2 GLU A 111 38.277 -1.129 51.520 1.00 90.01 O
|
| 932 |
+
ATOM 932 C GLN A 112 42.408 -1.041 46.575 1.00 93.46 C
|
| 933 |
+
ATOM 933 CA GLN A 112 41.253 -0.726 45.628 1.00 93.28 C
|
| 934 |
+
ATOM 934 CB GLN A 112 41.751 0.124 44.458 1.00 91.89 C
|
| 935 |
+
ATOM 935 CD GLN A 112 41.166 1.365 42.330 1.00 75.75 C
|
| 936 |
+
ATOM 936 CG GLN A 112 40.678 0.429 43.421 1.00 81.85 C
|
| 937 |
+
ATOM 937 N GLN A 112 40.169 -0.048 46.331 1.00 93.35 N
|
| 938 |
+
ATOM 938 NE2 GLN A 112 40.323 1.602 41.332 1.00 64.31 N
|
| 939 |
+
ATOM 939 O GLN A 112 42.776 -0.215 47.411 1.00 92.84 O
|
| 940 |
+
ATOM 940 OE1 GLN A 112 42.291 1.871 42.385 1.00 71.77 O
|
| 941 |
+
ATOM 941 C GLU A 113 45.424 -1.824 46.722 1.00 92.21 C
|
| 942 |
+
ATOM 942 CA GLU A 113 44.181 -2.602 47.145 1.00 92.10 C
|
| 943 |
+
ATOM 943 CB GLU A 113 44.436 -4.107 47.022 1.00 90.03 C
|
| 944 |
+
ATOM 944 CD GLU A 113 45.551 -6.157 48.027 1.00 74.89 C
|
| 945 |
+
ATOM 945 CG GLU A 113 45.466 -4.639 48.009 1.00 79.40 C
|
| 946 |
+
ATOM 946 N GLU A 113 43.019 -2.214 46.351 1.00 92.21 N
|
| 947 |
+
ATOM 947 O GLU A 113 45.636 -1.580 45.532 1.00 91.22 O
|
| 948 |
+
ATOM 948 OE1 GLU A 113 44.674 -6.821 47.430 1.00 69.87 O
|
| 949 |
+
ATOM 949 OE2 GLU A 113 46.502 -6.685 48.646 1.00 67.07 O
|
| 950 |
+
ATOM 950 C LEU A 114 48.725 -1.775 47.529 1.00 86.02 C
|
| 951 |
+
ATOM 951 CA LEU A 114 47.535 -0.823 47.471 1.00 88.54 C
|
| 952 |
+
ATOM 952 CB LEU A 114 47.730 0.318 48.472 1.00 87.25 C
|
| 953 |
+
ATOM 953 CD1 LEU A 114 46.940 2.428 49.571 1.00 84.29 C
|
| 954 |
+
ATOM 954 CD2 LEU A 114 46.598 2.096 47.108 1.00 84.34 C
|
| 955 |
+
ATOM 955 CG LEU A 114 46.660 1.412 48.469 1.00 86.59 C
|
| 956 |
+
ATOM 956 N LEU A 114 46.289 -1.533 47.741 1.00 88.99 N
|
| 957 |
+
ATOM 957 O LEU A 114 48.734 -2.718 48.324 1.00 82.32 O
|
| 958 |
+
TER 958 LEU A 114
|
| 959 |
+
END
|
6mo7/6mo7_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
6mo7/6mo7_rdkit_ligand.pdb
ADDED
|
@@ -0,0 +1,79 @@
|
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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 |
+
COMPND 6mo7_ligand
|
| 2 |
+
HETATM 1 C1 UNL 1 1.144 -0.873 0.552 1.00 0.00 C
|
| 3 |
+
HETATM 2 C2 UNL 1 2.110 -1.582 -0.118 1.00 0.00 C
|
| 4 |
+
HETATM 3 C3 UNL 1 1.683 -2.426 -1.124 1.00 0.00 C
|
| 5 |
+
HETATM 4 C4 UNL 1 0.336 -2.541 -1.431 1.00 0.00 C
|
| 6 |
+
HETATM 5 C5 UNL 1 -0.629 -1.814 -0.741 1.00 0.00 C
|
| 7 |
+
HETATM 6 C6 UNL 1 -0.226 -0.966 0.266 1.00 0.00 C
|
| 8 |
+
HETATM 7 C7 UNL 1 3.535 -1.493 0.174 1.00 0.00 C
|
| 9 |
+
HETATM 8 S1 UNL 1 -1.361 -0.006 1.183 1.00 0.00 S
|
| 10 |
+
HETATM 9 O1 UNL 1 -0.585 0.770 2.220 1.00 0.00 O
|
| 11 |
+
HETATM 10 O2 UNL 1 -2.320 -0.884 1.944 1.00 0.00 O
|
| 12 |
+
HETATM 11 C8 UNL 1 -2.059 -1.982 -1.108 1.00 0.00 C
|
| 13 |
+
HETATM 12 N1 UNL 1 -2.251 1.108 0.262 1.00 0.00 N
|
| 14 |
+
HETATM 13 C9 UNL 1 -3.646 0.780 0.287 1.00 0.00 C
|
| 15 |
+
HETATM 14 C10 UNL 1 -4.465 1.848 0.995 1.00 0.00 C
|
| 16 |
+
HETATM 15 C11 UNL 1 -5.565 2.272 0.080 1.00 0.00 C
|
| 17 |
+
HETATM 16 C12 UNL 1 -5.595 1.312 -1.064 1.00 0.00 C
|
| 18 |
+
HETATM 17 C13 UNL 1 -4.282 0.565 -1.044 1.00 0.00 C
|
| 19 |
+
HETATM 18 C14 UNL 1 4.394 -0.612 -0.404 1.00 0.00 C
|
| 20 |
+
HETATM 19 O3 UNL 1 5.575 -0.845 0.114 1.00 0.00 O
|
| 21 |
+
HETATM 20 N2 UNL 1 5.514 -1.823 0.987 1.00 0.00 N
|
| 22 |
+
HETATM 21 C15 UNL 1 4.248 -2.270 1.065 1.00 0.00 C
|
| 23 |
+
HETATM 22 C16 UNL 1 3.661 -3.353 1.897 1.00 0.00 C
|
| 24 |
+
HETATM 23 C17 UNL 1 4.054 0.413 -1.424 1.00 0.00 C
|
| 25 |
+
HETATM 24 N3 UNL 1 3.381 1.545 -0.818 1.00 0.00 N
|
| 26 |
+
HETATM 25 C18 UNL 1 4.003 2.326 0.193 1.00 0.00 C
|
| 27 |
+
HETATM 26 O4 UNL 1 5.182 1.967 0.530 1.00 0.00 O
|
| 28 |
+
HETATM 27 C19 UNL 1 3.341 3.492 0.833 1.00 0.00 C
|
| 29 |
+
HETATM 28 H1 UNL 1 1.495 -0.211 1.343 1.00 0.00 H
|
| 30 |
+
HETATM 29 H2 UNL 1 2.413 -3.017 -1.692 1.00 0.00 H
|
| 31 |
+
HETATM 30 H3 UNL 1 -0.024 -3.194 -2.213 1.00 0.00 H
|
| 32 |
+
HETATM 31 H4 UNL 1 -2.747 -1.918 -0.265 1.00 0.00 H
|
| 33 |
+
HETATM 32 H5 UNL 1 -2.305 -1.314 -1.970 1.00 0.00 H
|
| 34 |
+
HETATM 33 H6 UNL 1 -2.188 -3.013 -1.524 1.00 0.00 H
|
| 35 |
+
HETATM 34 H7 UNL 1 -2.120 2.082 0.570 1.00 0.00 H
|
| 36 |
+
HETATM 35 H8 UNL 1 -3.822 -0.151 0.904 1.00 0.00 H
|
| 37 |
+
HETATM 36 H9 UNL 1 -3.774 2.702 1.171 1.00 0.00 H
|
| 38 |
+
HETATM 37 H10 UNL 1 -4.844 1.523 1.984 1.00 0.00 H
|
| 39 |
+
HETATM 38 H11 UNL 1 -5.423 3.333 -0.233 1.00 0.00 H
|
| 40 |
+
HETATM 39 H12 UNL 1 -6.572 2.224 0.581 1.00 0.00 H
|
| 41 |
+
HETATM 40 H13 UNL 1 -5.729 1.878 -2.003 1.00 0.00 H
|
| 42 |
+
HETATM 41 H14 UNL 1 -6.477 0.612 -1.000 1.00 0.00 H
|
| 43 |
+
HETATM 42 H15 UNL 1 -3.579 0.931 -1.820 1.00 0.00 H
|
| 44 |
+
HETATM 43 H16 UNL 1 -4.536 -0.500 -1.261 1.00 0.00 H
|
| 45 |
+
HETATM 44 H17 UNL 1 4.382 -3.630 2.686 1.00 0.00 H
|
| 46 |
+
HETATM 45 H18 UNL 1 3.528 -4.276 1.271 1.00 0.00 H
|
| 47 |
+
HETATM 46 H19 UNL 1 2.701 -2.993 2.273 1.00 0.00 H
|
| 48 |
+
HETATM 47 H20 UNL 1 3.447 -0.009 -2.238 1.00 0.00 H
|
| 49 |
+
HETATM 48 H21 UNL 1 4.973 0.828 -1.907 1.00 0.00 H
|
| 50 |
+
HETATM 49 H22 UNL 1 2.422 1.777 -1.143 1.00 0.00 H
|
| 51 |
+
HETATM 50 H23 UNL 1 2.677 3.200 1.674 1.00 0.00 H
|
| 52 |
+
HETATM 51 H24 UNL 1 2.763 4.104 0.115 1.00 0.00 H
|
| 53 |
+
HETATM 52 H25 UNL 1 4.164 4.103 1.303 1.00 0.00 H
|
| 54 |
+
CONECT 1 2 2 6 28
|
| 55 |
+
CONECT 2 3 7
|
| 56 |
+
CONECT 3 4 4 29
|
| 57 |
+
CONECT 4 5 30
|
| 58 |
+
CONECT 5 6 6 11
|
| 59 |
+
CONECT 6 8
|
| 60 |
+
CONECT 7 18 18 21
|
| 61 |
+
CONECT 8 9 9 10 10
|
| 62 |
+
CONECT 8 12
|
| 63 |
+
CONECT 11 31 32 33
|
| 64 |
+
CONECT 12 13 34
|
| 65 |
+
CONECT 13 14 17 35
|
| 66 |
+
CONECT 14 15 36 37
|
| 67 |
+
CONECT 15 16 38 39
|
| 68 |
+
CONECT 16 17 40 41
|
| 69 |
+
CONECT 17 42 43
|
| 70 |
+
CONECT 18 19 23
|
| 71 |
+
CONECT 19 20
|
| 72 |
+
CONECT 20 21 21
|
| 73 |
+
CONECT 21 22
|
| 74 |
+
CONECT 22 44 45 46
|
| 75 |
+
CONECT 23 24 47 48
|
| 76 |
+
CONECT 24 25 49
|
| 77 |
+
CONECT 25 26 26 27
|
| 78 |
+
CONECT 27 50 51 52
|
| 79 |
+
END
|
6mo8/6mo8_ligand.mol2
ADDED
|
@@ -0,0 +1,101 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
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|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Aug 2 16:14:58 2021
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
6mo8_ligand
|
| 7 |
+
41 44 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 C01 78.0810 11.3180 -10.4430 C.ar 1 JWD -0.0631
|
| 14 |
+
2 C02 76.2040 9.8580 -9.9550 C.ar 1 JWD -0.0559
|
| 15 |
+
3 C03 75.3280 10.7040 -10.6350 C.ar 1 JWD 0.0289
|
| 16 |
+
4 C04 75.8350 11.8780 -11.2310 C.ar 1 JWD 0.0018
|
| 17 |
+
5 C05 77.2190 12.1800 -11.1350 C.ar 1 JWD -0.0251
|
| 18 |
+
6 C06 77.5740 10.1650 -9.8580 C.ar 1 JWD -0.0451
|
| 19 |
+
7 C07 78.4620 9.2700 -9.1530 C.2 1 JWD 0.0219
|
| 20 |
+
8 C08 79.5650 8.6760 -9.7220 C.2 1 JWD 0.1489
|
| 21 |
+
9 O09 80.1740 7.8840 -8.8000 O.3 1 JWD -0.1718
|
| 22 |
+
10 N10 79.4730 7.9530 -7.6070 N.2 1 JWD -0.1662
|
| 23 |
+
11 C11 78.4440 8.7870 -7.8280 C.2 1 JWD 0.0247
|
| 24 |
+
12 C12 77.4730 9.0840 -6.7530 C.3 1 JWD -0.0266
|
| 25 |
+
13 C13 80.1840 8.7270 -11.0540 C.3 1 JWD 0.0142
|
| 26 |
+
14 N14 74.0270 10.3640 -10.6940 N.ar 1 JWD -0.3056
|
| 27 |
+
15 C15 73.1780 11.1810 -11.3620 C.ar 1 JWD 0.0039
|
| 28 |
+
16 C16 73.5610 12.3490 -11.9830 C.ar 1 JWD -0.0368
|
| 29 |
+
17 C17 74.9020 12.6980 -11.9150 C.ar 1 JWD -0.0399
|
| 30 |
+
18 C18 77.7790 13.3820 -11.7250 C.2 1 JWD 0.0268
|
| 31 |
+
19 C19 78.5960 13.4230 -12.8340 C.2 1 JWD 0.1508
|
| 32 |
+
20 O20 78.9260 14.7190 -13.0950 O.3 1 JWD -0.1706
|
| 33 |
+
21 N21 78.3310 15.5520 -12.1560 N.2 1 JWD -0.1653
|
| 34 |
+
22 C22 77.6410 14.7440 -11.3400 C.2 1 JWD 0.0261
|
| 35 |
+
23 C23 76.8740 15.3020 -10.1980 C.3 1 JWD -0.0263
|
| 36 |
+
24 C24 79.1530 12.4060 -13.7480 C.3 1 JWD 0.0150
|
| 37 |
+
25 H1 79.1370 11.5500 -10.3650 H 1 JWD 0.0505
|
| 38 |
+
26 H2 75.8247 8.9525 -9.4954 H 1 JWD 0.0458
|
| 39 |
+
27 H3 77.7571 8.5381 -5.8412 H 1 JWD 0.0380
|
| 40 |
+
28 H4 76.4676 8.7701 -7.0700 H 1 JWD 0.0380
|
| 41 |
+
29 H5 77.4721 10.1647 -6.5480 H 1 JWD 0.0380
|
| 42 |
+
30 H6 81.0734 8.0799 -11.0700 H 1 JWD 0.0473
|
| 43 |
+
31 H7 80.4793 9.7618 -11.2817 H 1 JWD 0.0473
|
| 44 |
+
32 H8 79.4626 8.3773 -11.8072 H 1 JWD 0.0473
|
| 45 |
+
33 H9 72.1327 10.8981 -11.4108 H 1 JWD 0.0848
|
| 46 |
+
34 H10 72.8428 12.9713 -12.5045 H 1 JWD 0.0651
|
| 47 |
+
35 H11 75.2414 13.6106 -12.3916 H 1 JWD 0.0760
|
| 48 |
+
36 H12 76.9782 16.3970 -10.1865 H 1 JWD 0.0381
|
| 49 |
+
37 H13 77.2635 14.8867 -9.2568 H 1 JWD 0.0381
|
| 50 |
+
38 H14 75.8120 15.0358 -10.3045 H 1 JWD 0.0381
|
| 51 |
+
39 H15 79.7689 12.8996 -14.5141 H 1 JWD 0.0477
|
| 52 |
+
40 H16 78.3309 11.8603 -14.2341 H 1 JWD 0.0477
|
| 53 |
+
41 H17 79.7742 11.7005 -13.1768 H 1 JWD 0.0477
|
| 54 |
+
@<TRIPOS>BOND
|
| 55 |
+
1 1 5 ar
|
| 56 |
+
2 6 1 ar
|
| 57 |
+
3 2 3 ar
|
| 58 |
+
4 2 6 ar
|
| 59 |
+
5 3 4 ar
|
| 60 |
+
6 3 14 ar
|
| 61 |
+
7 4 5 ar
|
| 62 |
+
8 4 17 ar
|
| 63 |
+
9 5 18 1
|
| 64 |
+
10 6 7 1
|
| 65 |
+
11 7 8 2
|
| 66 |
+
12 7 11 1
|
| 67 |
+
13 8 9 1
|
| 68 |
+
14 8 13 1
|
| 69 |
+
15 9 10 1
|
| 70 |
+
16 10 11 2
|
| 71 |
+
17 11 12 1
|
| 72 |
+
18 14 15 ar
|
| 73 |
+
19 15 16 ar
|
| 74 |
+
20 16 17 ar
|
| 75 |
+
21 18 19 2
|
| 76 |
+
22 18 22 1
|
| 77 |
+
23 19 20 1
|
| 78 |
+
24 19 24 1
|
| 79 |
+
25 20 21 1
|
| 80 |
+
26 21 22 2
|
| 81 |
+
27 22 23 1
|
| 82 |
+
28 1 25 1
|
| 83 |
+
29 2 26 1
|
| 84 |
+
30 12 27 1
|
| 85 |
+
31 12 28 1
|
| 86 |
+
32 12 29 1
|
| 87 |
+
33 13 30 1
|
| 88 |
+
34 13 31 1
|
| 89 |
+
35 13 32 1
|
| 90 |
+
36 15 33 1
|
| 91 |
+
37 16 34 1
|
| 92 |
+
38 17 35 1
|
| 93 |
+
39 23 36 1
|
| 94 |
+
40 23 37 1
|
| 95 |
+
41 23 38 1
|
| 96 |
+
42 24 39 1
|
| 97 |
+
43 24 40 1
|
| 98 |
+
44 24 41 1
|
| 99 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 100 |
+
1 JWD 1
|
| 101 |
+
|
6mo8/6mo8_ligand.sdf
ADDED
|
@@ -0,0 +1,91 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
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|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
6mo8_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
41 44 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
78.0810 11.3180 -10.4430 C 0 0 0 0 0
|
| 6 |
+
76.2040 9.8580 -9.9550 C 0 0 0 0 0
|
| 7 |
+
75.3280 10.7040 -10.6350 C 0 0 0 0 0
|
| 8 |
+
75.8350 11.8780 -11.2310 C 0 0 0 0 0
|
| 9 |
+
77.2190 12.1800 -11.1350 C 0 0 0 0 0
|
| 10 |
+
77.5740 10.1650 -9.8580 C 0 0 0 0 0
|
| 11 |
+
78.4620 9.2700 -9.1530 C 0 0 0 0 0
|
| 12 |
+
79.5650 8.6760 -9.7220 C 0 0 0 0 0
|
| 13 |
+
80.1740 7.8840 -8.8000 O 0 0 0 0 0
|
| 14 |
+
79.4730 7.9530 -7.6070 N 0 0 0 0 0
|
| 15 |
+
78.4440 8.7870 -7.8280 C 0 0 0 0 0
|
| 16 |
+
77.4730 9.0840 -6.7530 C 0 0 0 0 0
|
| 17 |
+
80.1840 8.7270 -11.0540 C 0 0 0 0 0
|
| 18 |
+
74.0270 10.3640 -10.6940 N 0 0 0 0 0
|
| 19 |
+
73.1780 11.1810 -11.3620 C 0 0 0 0 0
|
| 20 |
+
73.5610 12.3490 -11.9830 C 0 0 0 0 0
|
| 21 |
+
74.9020 12.6980 -11.9150 C 0 0 0 0 0
|
| 22 |
+
77.7790 13.3820 -11.7250 C 0 0 0 0 0
|
| 23 |
+
78.5960 13.4230 -12.8340 C 0 0 0 0 0
|
| 24 |
+
78.9260 14.7190 -13.0950 O 0 0 0 0 0
|
| 25 |
+
78.3310 15.5520 -12.1560 N 0 0 0 0 0
|
| 26 |
+
77.6410 14.7440 -11.3400 C 0 0 0 0 0
|
| 27 |
+
76.8740 15.3020 -10.1980 C 0 0 0 0 0
|
| 28 |
+
79.1530 12.4060 -13.7480 C 0 0 0 0 0
|
| 29 |
+
79.1429 11.5513 -10.3645 H 0 0 0 0 0
|
| 30 |
+
75.8226 8.9475 -9.4928 H 0 0 0 0 0
|
| 31 |
+
77.4730 10.1551 -6.5509 H 0 0 0 0 0
|
| 32 |
+
76.4772 8.7725 -7.0684 H 0 0 0 0 0
|
| 33 |
+
77.7555 8.5426 -5.8502 H 0 0 0 0 0
|
| 34 |
+
79.4682 8.3803 -11.7994 H 0 0 0 0 0
|
| 35 |
+
80.4761 9.7529 -11.2785 H 0 0 0 0 0
|
| 36 |
+
81.0651 8.0855 -11.0686 H 0 0 0 0 0
|
| 37 |
+
72.1269 10.8965 -11.4111 H 0 0 0 0 0
|
| 38 |
+
72.8388 12.9748 -12.5074 H 0 0 0 0 0
|
| 39 |
+
75.2433 13.6156 -12.3942 H 0 0 0 0 0
|
| 40 |
+
75.8220 15.0375 -10.3047 H 0 0 0 0 0
|
| 41 |
+
77.2609 14.8897 -9.2661 H 0 0 0 0 0
|
| 42 |
+
76.9780 16.3870 -10.1877 H 0 0 0 0 0
|
| 43 |
+
79.7682 11.7076 -13.1808 H 0 0 0 0 0
|
| 44 |
+
78.3374 11.8660 -14.2290 H 0 0 0 0 0
|
| 45 |
+
79.7631 12.8963 -14.5066 H 0 0 0 0 0
|
| 46 |
+
1 5 4 0 0 0
|
| 47 |
+
6 1 4 0 0 0
|
| 48 |
+
2 3 4 0 0 0
|
| 49 |
+
2 6 4 0 0 0
|
| 50 |
+
3 4 4 0 0 0
|
| 51 |
+
3 14 4 0 0 0
|
| 52 |
+
4 5 4 0 0 0
|
| 53 |
+
4 17 4 0 0 0
|
| 54 |
+
5 18 1 0 0 0
|
| 55 |
+
6 7 1 0 0 0
|
| 56 |
+
7 8 4 0 0 0
|
| 57 |
+
7 11 4 0 0 0
|
| 58 |
+
8 9 4 0 0 0
|
| 59 |
+
8 13 1 0 0 0
|
| 60 |
+
9 10 4 0 0 0
|
| 61 |
+
10 11 4 0 0 0
|
| 62 |
+
11 12 1 0 0 0
|
| 63 |
+
14 15 4 0 0 0
|
| 64 |
+
15 16 4 0 0 0
|
| 65 |
+
16 17 4 0 0 0
|
| 66 |
+
18 19 4 0 0 0
|
| 67 |
+
18 22 4 0 0 0
|
| 68 |
+
19 20 4 0 0 0
|
| 69 |
+
19 24 1 0 0 0
|
| 70 |
+
20 21 4 0 0 0
|
| 71 |
+
21 22 4 0 0 0
|
| 72 |
+
22 23 1 0 0 0
|
| 73 |
+
1 25 1 0 0 0
|
| 74 |
+
2 26 1 0 0 0
|
| 75 |
+
12 27 1 0 0 0
|
| 76 |
+
12 28 1 0 0 0
|
| 77 |
+
12 29 1 0 0 0
|
| 78 |
+
13 30 1 0 0 0
|
| 79 |
+
13 31 1 0 0 0
|
| 80 |
+
13 32 1 0 0 0
|
| 81 |
+
15 33 1 0 0 0
|
| 82 |
+
16 34 1 0 0 0
|
| 83 |
+
17 35 1 0 0 0
|
| 84 |
+
23 36 1 0 0 0
|
| 85 |
+
23 37 1 0 0 0
|
| 86 |
+
23 38 1 0 0 0
|
| 87 |
+
24 39 1 0 0 0
|
| 88 |
+
24 40 1 0 0 0
|
| 89 |
+
24 41 1 0 0 0
|
| 90 |
+
M END
|
| 91 |
+
$$$$
|
6mo8/6mo8_protein_alphafold_aligned_tr_fix.pdb
ADDED
|
@@ -0,0 +1,959 @@
|
|
|
|
|
|
|
|
|
|
|
|
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| 1 |
+
ATOM 1 C ARG A 1 64.639 -3.645 14.861 1.00 89.79 C
|
| 2 |
+
ATOM 2 CA ARG A 1 64.444 -5.155 14.938 1.00 89.79 C
|
| 3 |
+
ATOM 3 CB ARG A 1 65.751 -5.832 15.359 1.00 89.79 C
|
| 4 |
+
ATOM 4 CD ARG A 1 67.517 -6.155 17.125 1.00 89.79 C
|
| 5 |
+
ATOM 5 CG ARG A 1 66.245 -5.415 16.735 1.00 89.79 C
|
| 6 |
+
ATOM 6 CZ ARG A 1 69.182 -6.098 18.952 1.00 89.79 C
|
| 7 |
+
ATOM 7 N ARG A 1 63.978 -5.690 13.662 1.00 89.79 N
|
| 8 |
+
ATOM 8 NE ARG A 1 68.043 -5.686 18.403 1.00 89.79 N
|
| 9 |
+
ATOM 9 NH1 ARG A 1 69.943 -6.998 18.340 1.00 89.79 N
|
| 10 |
+
ATOM 10 NH2 ARG A 1 69.567 -5.605 20.120 1.00 89.79 N
|
| 11 |
+
ATOM 11 O ARG A 1 65.209 -3.135 13.894 1.00 89.79 O
|
| 12 |
+
ATOM 12 C VAL A 2 64.855 -1.151 17.172 1.00 94.24 C
|
| 13 |
+
ATOM 13 CA VAL A 2 64.140 -1.578 15.891 1.00 94.24 C
|
| 14 |
+
ATOM 14 CB VAL A 2 62.759 -0.890 15.798 1.00 94.24 C
|
| 15 |
+
ATOM 15 CG1 VAL A 2 62.910 0.630 15.808 1.00 94.24 C
|
| 16 |
+
ATOM 16 CG2 VAL A 2 62.018 -1.349 14.543 1.00 94.24 C
|
| 17 |
+
ATOM 17 N VAL A 2 64.018 -3.031 15.853 1.00 94.24 N
|
| 18 |
+
ATOM 18 O VAL A 2 64.466 -1.555 18.270 1.00 94.24 O
|
| 19 |
+
ATOM 19 C THR A 3 66.690 1.592 18.226 1.00 98.11 C
|
| 20 |
+
ATOM 20 CA THR A 3 66.680 0.065 18.205 1.00 98.11 C
|
| 21 |
+
ATOM 21 CB THR A 3 68.127 -0.460 18.191 1.00 98.11 C
|
| 22 |
+
ATOM 22 CG2 THR A 3 68.164 -1.966 17.953 1.00 98.11 C
|
| 23 |
+
ATOM 23 N THR A 3 65.926 -0.430 17.060 1.00 98.11 N
|
| 24 |
+
ATOM 24 O THR A 3 66.324 2.234 17.240 1.00 98.11 O
|
| 25 |
+
ATOM 25 OG1 THR A 3 68.857 0.196 17.147 1.00 98.11 O
|
| 26 |
+
ATOM 26 C ASN A 4 68.205 4.144 18.476 1.00 98.47 C
|
| 27 |
+
ATOM 27 CA ASN A 4 67.203 3.576 19.476 1.00 98.47 C
|
| 28 |
+
ATOM 28 CB ASN A 4 67.598 3.965 20.903 1.00 98.47 C
|
| 29 |
+
ATOM 29 CG ASN A 4 68.916 3.351 21.331 1.00 98.47 C
|
| 30 |
+
ATOM 30 N ASN A 4 67.086 2.127 19.355 1.00 98.47 N
|
| 31 |
+
ATOM 31 ND2 ASN A 4 69.473 3.849 22.430 1.00 98.47 N
|
| 32 |
+
ATOM 32 O ASN A 4 67.979 5.211 17.902 1.00 98.47 O
|
| 33 |
+
ATOM 33 OD1 ASN A 4 69.430 2.437 20.681 1.00 98.47 O
|
| 34 |
+
ATOM 34 C GLN A 5 69.790 3.829 15.817 1.00 98.48 C
|
| 35 |
+
ATOM 35 CA GLN A 5 70.311 3.913 17.250 1.00 98.48 C
|
| 36 |
+
ATOM 36 CB GLN A 5 71.604 3.109 17.387 1.00 98.48 C
|
| 37 |
+
ATOM 37 CD GLN A 5 73.726 2.718 18.710 1.00 98.48 C
|
| 38 |
+
ATOM 38 CG GLN A 5 72.358 3.373 18.683 1.00 98.48 C
|
| 39 |
+
ATOM 39 N GLN A 5 69.311 3.442 18.201 1.00 98.48 N
|
| 40 |
+
ATOM 40 NE2 GLN A 5 74.536 3.077 19.701 1.00 98.48 N
|
| 41 |
+
ATOM 41 O GLN A 5 69.970 4.761 15.030 1.00 98.48 O
|
| 42 |
+
ATOM 42 OE1 GLN A 5 74.052 1.894 17.849 1.00 98.48 O
|
| 43 |
+
ATOM 43 C LEU A 6 67.503 3.694 13.893 1.00 98.56 C
|
| 44 |
+
ATOM 44 CA LEU A 6 68.578 2.642 14.144 1.00 98.56 C
|
| 45 |
+
ATOM 45 CB LEU A 6 67.995 1.241 13.947 1.00 98.56 C
|
| 46 |
+
ATOM 46 CD1 LEU A 6 68.291 -1.246 13.840 1.00 98.56 C
|
| 47 |
+
ATOM 47 CD2 LEU A 6 69.793 0.253 12.500 1.00 98.56 C
|
| 48 |
+
ATOM 48 CG LEU A 6 69.003 0.101 13.797 1.00 98.56 C
|
| 49 |
+
ATOM 49 N LEU A 6 69.137 2.778 15.484 1.00 98.56 N
|
| 50 |
+
ATOM 50 O LEU A 6 67.414 4.248 12.795 1.00 98.56 O
|
| 51 |
+
ATOM 51 C GLN A 7 66.425 6.408 14.586 1.00 98.41 C
|
| 52 |
+
ATOM 52 CA GLN A 7 65.757 5.050 14.787 1.00 98.41 C
|
| 53 |
+
ATOM 53 CB GLN A 7 64.854 5.085 16.020 1.00 98.41 C
|
| 54 |
+
ATOM 54 CD GLN A 7 62.712 5.933 17.068 1.00 98.41 C
|
| 55 |
+
ATOM 55 CG GLN A 7 63.626 5.972 15.858 1.00 98.41 C
|
| 56 |
+
ATOM 56 N GLN A 7 66.751 3.988 14.909 1.00 98.41 N
|
| 57 |
+
ATOM 57 NE2 GLN A 7 61.474 5.496 16.861 1.00 98.41 N
|
| 58 |
+
ATOM 58 O GLN A 7 65.973 7.212 13.769 1.00 98.41 O
|
| 59 |
+
ATOM 59 OE1 GLN A 7 63.114 6.293 18.180 1.00 98.41 O
|
| 60 |
+
ATOM 60 C TYR A 8 68.799 8.031 13.774 1.00 98.72 C
|
| 61 |
+
ATOM 61 CA TYR A 8 68.200 7.918 15.171 1.00 98.72 C
|
| 62 |
+
ATOM 62 CB TYR A 8 69.310 8.007 16.224 1.00 98.72 C
|
| 63 |
+
ATOM 63 CD1 TYR A 8 71.194 9.493 15.435 1.00 98.72 C
|
| 64 |
+
ATOM 64 CD2 TYR A 8 69.613 10.393 16.983 1.00 98.72 C
|
| 65 |
+
ATOM 65 CE1 TYR A 8 71.883 10.701 15.425 1.00 98.72 C
|
| 66 |
+
ATOM 66 CE2 TYR A 8 70.294 11.606 16.981 1.00 98.72 C
|
| 67 |
+
ATOM 67 CG TYR A 8 70.052 9.321 16.214 1.00 98.72 C
|
| 68 |
+
ATOM 68 CZ TYR A 8 71.425 11.751 16.199 1.00 98.72 C
|
| 69 |
+
ATOM 69 N TYR A 8 67.452 6.675 15.320 1.00 98.72 N
|
| 70 |
+
ATOM 70 O TYR A 8 68.722 9.087 13.143 1.00 98.72 O
|
| 71 |
+
ATOM 71 OH TYR A 8 72.103 12.950 16.192 1.00 98.72 O
|
| 72 |
+
ATOM 72 C LEU A 9 68.861 7.222 10.904 1.00 98.72 C
|
| 73 |
+
ATOM 73 CA LEU A 9 69.936 6.927 11.946 1.00 98.72 C
|
| 74 |
+
ATOM 74 CB LEU A 9 70.589 5.574 11.652 1.00 98.72 C
|
| 75 |
+
ATOM 75 CD1 LEU A 9 72.285 3.816 12.219 1.00 98.72 C
|
| 76 |
+
ATOM 76 CD2 LEU A 9 73.014 6.189 11.848 1.00 98.72 C
|
| 77 |
+
ATOM 77 CG LEU A 9 71.905 5.285 12.375 1.00 98.72 C
|
| 78 |
+
ATOM 78 N LEU A 9 69.373 6.942 13.291 1.00 98.72 N
|
| 79 |
+
ATOM 79 O LEU A 9 69.097 7.980 9.960 1.00 98.72 O
|
| 80 |
+
ATOM 80 C HIS A 10 66.047 8.376 10.228 1.00 98.45 C
|
| 81 |
+
ATOM 81 CA HIS A 10 66.611 6.964 10.116 1.00 98.45 C
|
| 82 |
+
ATOM 82 CB HIS A 10 65.504 5.936 10.358 1.00 98.45 C
|
| 83 |
+
ATOM 83 CD2 HIS A 10 64.406 6.432 8.061 1.00 98.45 C
|
| 84 |
+
ATOM 84 CE1 HIS A 10 62.394 5.684 8.509 1.00 98.45 C
|
| 85 |
+
ATOM 85 CG HIS A 10 64.412 5.979 9.337 1.00 98.45 C
|
| 86 |
+
ATOM 86 N HIS A 10 67.711 6.759 11.052 1.00 98.45 N
|
| 87 |
+
ATOM 87 ND1 HIS A 10 63.138 5.517 9.589 1.00 98.45 N
|
| 88 |
+
ATOM 88 NE2 HIS A 10 63.139 6.238 7.567 1.00 98.45 N
|
| 89 |
+
ATOM 89 O HIS A 10 66.002 9.112 9.239 1.00 98.45 O
|
| 90 |
+
ATOM 90 C LYS A 11 65.836 11.237 11.632 1.00 98.26 C
|
| 91 |
+
ATOM 91 CA LYS A 11 64.965 9.983 11.626 1.00 98.26 C
|
| 92 |
+
ATOM 92 CB LYS A 11 64.183 9.883 12.936 1.00 98.26 C
|
| 93 |
+
ATOM 93 CD LYS A 11 62.204 8.918 14.158 1.00 98.26 C
|
| 94 |
+
ATOM 94 CE LYS A 11 61.064 7.911 14.106 1.00 98.26 C
|
| 95 |
+
ATOM 95 CG LYS A 11 63.099 8.815 12.929 1.00 98.26 C
|
| 96 |
+
ATOM 96 N LYS A 11 65.771 8.785 11.416 1.00 98.26 N
|
| 97 |
+
ATOM 97 NZ LYS A 11 60.201 7.988 15.323 1.00 98.26 N
|
| 98 |
+
ATOM 98 O LYS A 11 65.350 12.338 11.367 1.00 98.26 O
|
| 99 |
+
ATOM 99 C VAL A 12 68.988 12.248 10.966 1.00 98.68 C
|
| 100 |
+
ATOM 100 CA VAL A 12 67.947 12.253 12.084 1.00 98.68 C
|
| 101 |
+
ATOM 101 CB VAL A 12 68.646 12.305 13.461 1.00 98.68 C
|
| 102 |
+
ATOM 102 CG1 VAL A 12 69.559 13.525 13.558 1.00 98.68 C
|
| 103 |
+
ATOM 103 CG2 VAL A 12 67.610 12.318 14.585 1.00 98.68 C
|
| 104 |
+
ATOM 104 N VAL A 12 67.087 11.081 11.963 1.00 98.68 N
|
| 105 |
+
ATOM 105 O VAL A 12 68.980 13.125 10.099 1.00 98.68 O
|
| 106 |
+
ATOM 106 C VAL A 13 70.390 11.120 8.518 1.00 98.82 C
|
| 107 |
+
ATOM 107 CA VAL A 13 70.923 11.192 9.948 1.00 98.82 C
|
| 108 |
+
ATOM 108 CB VAL A 13 71.866 10.000 10.226 1.00 98.82 C
|
| 109 |
+
ATOM 109 CG1 VAL A 13 73.011 9.970 9.215 1.00 98.82 C
|
| 110 |
+
ATOM 110 CG2 VAL A 13 72.411 10.074 11.651 1.00 98.82 C
|
| 111 |
+
ATOM 111 N VAL A 13 69.808 11.225 10.890 1.00 98.82 N
|
| 112 |
+
ATOM 112 O VAL A 13 70.677 11.994 7.697 1.00 98.82 O
|
| 113 |
+
ATOM 113 C MET A 14 68.253 11.127 6.434 1.00 98.81 C
|
| 114 |
+
ATOM 114 CA MET A 14 69.054 9.909 6.884 1.00 98.81 C
|
| 115 |
+
ATOM 115 CB MET A 14 68.172 8.661 6.846 1.00 98.81 C
|
| 116 |
+
ATOM 116 CE MET A 14 69.428 6.753 4.393 1.00 98.81 C
|
| 117 |
+
ATOM 117 CG MET A 14 67.488 8.433 5.508 1.00 98.81 C
|
| 118 |
+
ATOM 118 N MET A 14 69.601 10.111 8.223 1.00 98.81 N
|
| 119 |
+
ATOM 119 O MET A 14 68.412 11.598 5.306 1.00 98.81 O
|
| 120 |
+
ATOM 120 SD MET A 14 68.676 8.380 4.111 1.00 98.81 S
|
| 121 |
+
ATOM 121 C LYS A 15 67.493 14.047 6.607 1.00 98.66 C
|
| 122 |
+
ATOM 122 CA LYS A 15 66.625 12.838 6.946 1.00 98.66 C
|
| 123 |
+
ATOM 123 CB LYS A 15 65.671 13.182 8.091 1.00 98.66 C
|
| 124 |
+
ATOM 124 CD LYS A 15 63.609 14.408 8.855 1.00 98.66 C
|
| 125 |
+
ATOM 125 CE LYS A 15 62.576 15.472 8.508 1.00 98.66 C
|
| 126 |
+
ATOM 126 CG LYS A 15 64.621 14.222 7.730 1.00 98.66 C
|
| 127 |
+
ATOM 127 N LYS A 15 67.446 11.681 7.292 1.00 98.66 N
|
| 128 |
+
ATOM 128 NZ LYS A 15 61.598 15.676 9.619 1.00 98.66 N
|
| 129 |
+
ATOM 129 O LYS A 15 67.236 14.746 5.625 1.00 98.66 O
|
| 130 |
+
ATOM 130 C ALA A 16 70.117 15.277 5.848 1.00 98.65 C
|
| 131 |
+
ATOM 131 CA ALA A 16 69.403 15.408 7.189 1.00 98.65 C
|
| 132 |
+
ATOM 132 CB ALA A 16 70.420 15.509 8.323 1.00 98.65 C
|
| 133 |
+
ATOM 133 N ALA A 16 68.498 14.284 7.414 1.00 98.65 N
|
| 134 |
+
ATOM 134 O ALA A 16 70.157 16.229 5.063 1.00 98.65 O
|
| 135 |
+
ATOM 135 C LEU A 17 70.433 13.984 3.107 1.00 98.82 C
|
| 136 |
+
ATOM 136 CA LEU A 17 71.375 13.907 4.304 1.00 98.82 C
|
| 137 |
+
ATOM 137 CB LEU A 17 72.077 12.547 4.329 1.00 98.82 C
|
| 138 |
+
ATOM 138 CD1 LEU A 17 73.790 10.979 5.274 1.00 98.82 C
|
| 139 |
+
ATOM 139 CD2 LEU A 17 74.199 13.455 5.317 1.00 98.82 C
|
| 140 |
+
ATOM 140 CG LEU A 17 73.146 12.356 5.406 1.00 98.82 C
|
| 141 |
+
ATOM 141 N LEU A 17 70.651 14.132 5.550 1.00 98.82 N
|
| 142 |
+
ATOM 142 O LEU A 17 70.747 14.630 2.105 1.00 98.82 O
|
| 143 |
+
ATOM 143 C TRP A 18 67.900 14.679 1.697 1.00 98.74 C
|
| 144 |
+
ATOM 144 CA TRP A 18 68.364 13.303 2.163 1.00 98.74 C
|
| 145 |
+
ATOM 145 CB TRP A 18 67.158 12.458 2.582 1.00 98.74 C
|
| 146 |
+
ATOM 146 CD1 TRP A 18 65.167 12.652 0.975 1.00 98.74 C
|
| 147 |
+
ATOM 147 CD2 TRP A 18 66.474 10.869 0.616 1.00 98.74 C
|
| 148 |
+
ATOM 148 CE2 TRP A 18 65.424 10.857 -0.327 1.00 98.74 C
|
| 149 |
+
ATOM 149 CE3 TRP A 18 67.427 9.842 0.586 1.00 98.74 C
|
| 150 |
+
ATOM 150 CG TRP A 18 66.290 12.026 1.439 1.00 98.74 C
|
| 151 |
+
ATOM 151 CH2 TRP A 18 66.244 8.861 -1.300 1.00 98.74 C
|
| 152 |
+
ATOM 152 CZ2 TRP A 18 65.299 9.854 -1.292 1.00 98.74 C
|
| 153 |
+
ATOM 153 CZ3 TRP A 18 67.301 8.846 -0.375 1.00 98.74 C
|
| 154 |
+
ATOM 154 N TRP A 18 69.316 13.420 3.263 1.00 98.74 N
|
| 155 |
+
ATOM 155 NE1 TRP A 18 64.640 11.954 -0.087 1.00 98.74 N
|
| 156 |
+
ATOM 156 O TRP A 18 67.676 14.895 0.504 1.00 98.74 O
|
| 157 |
+
ATOM 157 C LYS A 19 68.310 17.882 1.806 1.00 98.43 C
|
| 158 |
+
ATOM 158 CA LYS A 19 67.229 16.914 2.278 1.00 98.43 C
|
| 159 |
+
ATOM 159 CB LYS A 19 66.523 17.478 3.513 1.00 98.43 C
|
| 160 |
+
ATOM 160 CD LYS A 19 64.500 17.465 5.010 1.00 98.43 C
|
| 161 |
+
ATOM 161 CE LYS A 19 63.162 16.805 5.313 1.00 98.43 C
|
| 162 |
+
ATOM 162 CG LYS A 19 65.204 16.793 3.839 1.00 98.43 C
|
| 163 |
+
ATOM 163 N LYS A 19 67.790 15.597 2.565 1.00 98.43 N
|
| 164 |
+
ATOM 164 NZ LYS A 19 62.464 17.465 6.457 1.00 98.43 N
|
| 165 |
+
ATOM 165 O LYS A 19 68.004 18.961 1.293 1.00 98.43 O
|
| 166 |
+
ATOM 166 C HIS A 20 70.665 18.613 0.057 1.00 98.63 C
|
| 167 |
+
ATOM 167 CA HIS A 20 70.586 18.426 1.569 1.00 98.63 C
|
| 168 |
+
ATOM 168 CB HIS A 20 71.917 17.893 2.101 1.00 98.63 C
|
| 169 |
+
ATOM 169 CD2 HIS A 20 73.448 19.778 3.013 1.00 98.63 C
|
| 170 |
+
ATOM 170 CE1 HIS A 20 74.707 20.043 1.239 1.00 98.63 C
|
| 171 |
+
ATOM 171 CG HIS A 20 73.022 18.902 2.074 1.00 98.63 C
|
| 172 |
+
ATOM 172 N HIS A 20 69.494 17.531 1.932 1.00 98.63 N
|
| 173 |
+
ATOM 173 ND1 HIS A 20 73.829 19.091 0.973 1.00 98.63 N
|
| 174 |
+
ATOM 174 NE2 HIS A 20 74.499 20.475 2.470 1.00 98.63 N
|
| 175 |
+
ATOM 175 O HIS A 20 70.432 17.669 -0.702 1.00 98.63 O
|
| 176 |
+
ATOM 176 C GLN A 21 72.083 19.218 -2.583 1.00 98.25 C
|
| 177 |
+
ATOM 177 CA GLN A 21 71.101 20.100 -1.819 1.00 98.25 C
|
| 178 |
+
ATOM 178 CB GLN A 21 71.468 21.574 -2.001 1.00 98.25 C
|
| 179 |
+
ATOM 179 CD GLN A 21 73.131 23.424 -1.531 1.00 98.25 C
|
| 180 |
+
ATOM 180 CG GLN A 21 72.847 21.935 -1.467 1.00 98.25 C
|
| 181 |
+
ATOM 181 N GLN A 21 71.071 19.751 -0.403 1.00 98.25 N
|
| 182 |
+
ATOM 182 NE2 GLN A 21 74.123 23.872 -0.769 1.00 98.25 N
|
| 183 |
+
ATOM 183 O GLN A 21 71.886 18.941 -3.769 1.00 98.25 O
|
| 184 |
+
ATOM 184 OE1 GLN A 21 72.464 24.165 -2.260 1.00 98.25 O
|
| 185 |
+
ATOM 185 C PHE A 22 73.808 16.434 -2.588 1.00 98.38 C
|
| 186 |
+
ATOM 186 CA PHE A 22 74.175 17.913 -2.609 1.00 98.38 C
|
| 187 |
+
ATOM 187 CB PHE A 22 75.539 18.125 -1.944 1.00 98.38 C
|
| 188 |
+
ATOM 188 CD1 PHE A 22 75.611 20.302 -3.203 1.00 98.38 C
|
| 189 |
+
ATOM 189 CD2 PHE A 22 77.267 19.902 -1.525 1.00 98.38 C
|
| 190 |
+
ATOM 190 CE1 PHE A 22 76.175 21.547 -3.471 1.00 98.38 C
|
| 191 |
+
ATOM 191 CE2 PHE A 22 77.836 21.145 -1.786 1.00 98.38 C
|
| 192 |
+
ATOM 192 CG PHE A 22 76.150 19.469 -2.231 1.00 98.38 C
|
| 193 |
+
ATOM 193 CZ PHE A 22 77.290 21.965 -2.761 1.00 98.38 C
|
| 194 |
+
ATOM 194 N PHE A 22 73.151 18.710 -1.944 1.00 98.38 N
|
| 195 |
+
ATOM 195 O PHE A 22 74.598 15.587 -3.011 1.00 98.38 O
|
| 196 |
+
ATOM 196 C ALA A 23 71.792 13.970 -3.255 1.00 98.72 C
|
| 197 |
+
ATOM 197 CA ALA A 23 72.217 14.640 -1.952 1.00 98.72 C
|
| 198 |
+
ATOM 198 CB ALA A 23 71.109 14.519 -0.908 1.00 98.72 C
|
| 199 |
+
ATOM 199 N ALA A 23 72.561 16.042 -2.170 1.00 98.72 N
|
| 200 |
+
ATOM 200 O ALA A 23 71.805 12.741 -3.362 1.00 98.72 O
|
| 201 |
+
ATOM 201 C TRP A 24 71.554 13.106 -6.139 1.00 98.24 C
|
| 202 |
+
ATOM 202 CA TRP A 24 70.769 14.170 -5.380 1.00 98.24 C
|
| 203 |
+
ATOM 203 CB TRP A 24 70.405 15.322 -6.321 1.00 98.24 C
|
| 204 |
+
ATOM 204 CD1 TRP A 24 72.293 17.028 -6.653 1.00 98.24 C
|
| 205 |
+
ATOM 205 CD2 TRP A 24 72.179 15.455 -8.241 1.00 98.24 C
|
| 206 |
+
ATOM 206 CE2 TRP A 24 73.251 16.324 -8.542 1.00 98.24 C
|
| 207 |
+
ATOM 207 CE3 TRP A 24 71.914 14.383 -9.104 1.00 98.24 C
|
| 208 |
+
ATOM 208 CG TRP A 24 71.581 15.924 -7.030 1.00 98.24 C
|
| 209 |
+
ATOM 209 CH2 TRP A 24 73.776 15.096 -10.496 1.00 98.24 C
|
| 210 |
+
ATOM 210 CZ2 TRP A 24 74.058 16.153 -9.670 1.00 98.24 C
|
| 211 |
+
ATOM 211 CZ3 TRP A 24 72.717 14.214 -10.225 1.00 98.24 C
|
| 212 |
+
ATOM 212 N TRP A 24 71.528 14.662 -4.236 1.00 98.24 N
|
| 213 |
+
ATOM 213 NE1 TRP A 24 73.300 17.275 -7.558 1.00 98.24 N
|
| 214 |
+
ATOM 214 O TRP A 24 70.990 12.096 -6.569 1.00 98.24 O
|
| 215 |
+
ATOM 215 C PRO A 25 73.560 10.734 -6.322 1.00 97.87 C
|
| 216 |
+
ATOM 216 CA PRO A 25 73.562 12.073 -7.054 1.00 97.87 C
|
| 217 |
+
ATOM 217 CB PRO A 25 74.987 12.615 -7.198 1.00 97.87 C
|
| 218 |
+
ATOM 218 CD PRO A 25 73.737 14.317 -5.992 1.00 97.87 C
|
| 219 |
+
ATOM 219 CG PRO A 25 74.864 14.085 -6.957 1.00 97.87 C
|
| 220 |
+
ATOM 220 N PRO A 25 72.875 13.129 -6.305 1.00 97.87 N
|
| 221 |
+
ATOM 221 O PRO A 25 73.856 9.698 -6.923 1.00 97.87 O
|
| 222 |
+
ATOM 222 C PHE A 26 72.087 8.971 -3.870 1.00 98.67 C
|
| 223 |
+
ATOM 223 CA PHE A 26 73.429 9.614 -4.201 1.00 98.67 C
|
| 224 |
+
ATOM 224 CB PHE A 26 74.161 9.992 -2.910 1.00 98.67 C
|
| 225 |
+
ATOM 225 CD1 PHE A 26 76.592 9.993 -3.555 1.00 98.67 C
|
| 226 |
+
ATOM 226 CD2 PHE A 26 75.578 12.068 -2.937 1.00 98.67 C
|
| 227 |
+
ATOM 227 CE1 PHE A 26 77.805 10.644 -3.769 1.00 98.67 C
|
| 228 |
+
ATOM 228 CE2 PHE A 26 76.787 12.726 -3.148 1.00 98.67 C
|
| 229 |
+
ATOM 229 CG PHE A 26 75.470 10.698 -3.139 1.00 98.67 C
|
| 230 |
+
ATOM 230 CZ PHE A 26 77.899 12.012 -3.563 1.00 98.67 C
|
| 231 |
+
ATOM 231 N PHE A 26 73.245 10.787 -5.049 1.00 98.67 N
|
| 232 |
+
ATOM 232 O PHE A 26 72.035 7.945 -3.189 1.00 98.67 O
|
| 233 |
+
ATOM 233 C ARG A 27 69.259 7.777 -4.690 1.00 98.42 C
|
| 234 |
+
ATOM 234 CA ARG A 27 69.641 9.074 -3.984 1.00 98.42 C
|
| 235 |
+
ATOM 235 CB ARG A 27 68.613 10.163 -4.298 1.00 98.42 C
|
| 236 |
+
ATOM 236 CD ARG A 27 67.653 12.422 -3.731 1.00 98.42 C
|
| 237 |
+
ATOM 237 CG ARG A 27 68.666 11.352 -3.351 1.00 98.42 C
|
| 238 |
+
ATOM 238 CZ ARG A 27 67.116 14.743 -3.069 1.00 98.42 C
|
| 239 |
+
ATOM 239 N ARG A 27 70.980 9.506 -4.370 1.00 98.42 N
|
| 240 |
+
ATOM 240 NE ARG A 27 67.765 13.599 -2.875 1.00 98.42 N
|
| 241 |
+
ATOM 241 NH1 ARG A 27 66.290 14.887 -4.100 1.00 98.42 N
|
| 242 |
+
ATOM 242 NH2 ARG A 27 67.291 15.751 -2.228 1.00 98.42 N
|
| 243 |
+
ATOM 243 O ARG A 27 68.392 7.039 -4.218 1.00 98.42 O
|
| 244 |
+
ATOM 244 C GLN A 28 70.857 5.630 -7.022 1.00 98.29 C
|
| 245 |
+
ATOM 245 CA GLN A 28 69.563 6.338 -6.628 1.00 98.29 C
|
| 246 |
+
ATOM 246 CB GLN A 28 68.769 6.715 -7.879 1.00 98.29 C
|
| 247 |
+
ATOM 247 CD GLN A 28 66.477 7.292 -8.787 1.00 98.29 C
|
| 248 |
+
ATOM 248 CG GLN A 28 67.400 7.311 -7.582 1.00 98.29 C
|
| 249 |
+
ATOM 249 N GLN A 28 69.837 7.521 -5.819 1.00 98.29 N
|
| 250 |
+
ATOM 250 NE2 GLN A 28 65.204 7.597 -8.563 1.00 98.29 N
|
| 251 |
+
ATOM 251 O GLN A 28 71.933 6.230 -6.993 1.00 98.29 O
|
| 252 |
+
ATOM 252 OE1 GLN A 28 66.906 7.004 -9.909 1.00 98.29 O
|
| 253 |
+
ATOM 253 C PRO A 29 72.466 4.271 -9.087 1.00 98.00 C
|
| 254 |
+
ATOM 254 CA PRO A 29 71.849 3.595 -7.865 1.00 98.00 C
|
| 255 |
+
ATOM 255 CB PRO A 29 71.316 2.205 -8.221 1.00 98.00 C
|
| 256 |
+
ATOM 256 CD PRO A 29 69.432 3.361 -7.205 1.00 98.00 C
|
| 257 |
+
ATOM 257 CG PRO A 29 70.107 2.028 -7.360 1.00 98.00 C
|
| 258 |
+
ATOM 258 N PRO A 29 70.662 4.295 -7.369 1.00 98.00 N
|
| 259 |
+
ATOM 259 O PRO A 29 71.744 4.824 -9.921 1.00 98.00 O
|
| 260 |
+
ATOM 260 C VAL A 30 73.972 3.877 -11.655 1.00 97.87 C
|
| 261 |
+
ATOM 261 CA VAL A 30 74.478 4.630 -10.426 1.00 97.87 C
|
| 262 |
+
ATOM 262 CB VAL A 30 76.009 4.476 -10.300 1.00 97.87 C
|
| 263 |
+
ATOM 263 CG1 VAL A 30 76.694 4.776 -11.632 1.00 97.87 C
|
| 264 |
+
ATOM 264 CG2 VAL A 30 76.549 5.388 -9.200 1.00 97.87 C
|
| 265 |
+
ATOM 265 N VAL A 30 73.789 4.148 -9.233 1.00 97.87 N
|
| 266 |
+
ATOM 266 O VAL A 30 73.961 2.645 -11.674 1.00 97.87 O
|
| 267 |
+
ATOM 267 C ASP A 31 74.365 4.141 -14.827 1.00 97.74 C
|
| 268 |
+
ATOM 268 CA ASP A 31 73.154 4.086 -13.898 1.00 97.74 C
|
| 269 |
+
ATOM 269 CB ASP A 31 71.973 4.832 -14.526 1.00 97.74 C
|
| 270 |
+
ATOM 270 CG ASP A 31 71.426 4.139 -15.761 1.00 97.74 C
|
| 271 |
+
ATOM 271 N ASP A 31 73.471 4.644 -12.587 1.00 97.74 N
|
| 272 |
+
ATOM 272 O ASP A 31 74.518 5.090 -15.599 1.00 97.74 O
|
| 273 |
+
ATOM 273 OD1 ASP A 31 72.173 3.386 -16.421 1.00 97.74 O
|
| 274 |
+
ATOM 274 OD2 ASP A 31 70.235 4.351 -16.078 1.00 97.74 O
|
| 275 |
+
ATOM 275 C ALA A 32 76.212 3.180 -16.964 1.00 97.66 C
|
| 276 |
+
ATOM 276 CA ALA A 32 76.400 3.068 -15.454 1.00 97.66 C
|
| 277 |
+
ATOM 277 CB ALA A 32 77.169 1.795 -15.110 1.00 97.66 C
|
| 278 |
+
ATOM 278 N ALA A 32 75.114 3.088 -14.761 1.00 97.66 N
|
| 279 |
+
ATOM 279 O ALA A 32 77.020 3.811 -17.651 1.00 97.66 O
|
| 280 |
+
ATOM 280 C VAL A 33 74.573 3.995 -19.364 1.00 97.87 C
|
| 281 |
+
ATOM 281 CA VAL A 33 74.961 2.582 -18.935 1.00 97.87 C
|
| 282 |
+
ATOM 282 CB VAL A 33 73.843 1.583 -19.312 1.00 97.87 C
|
| 283 |
+
ATOM 283 CG1 VAL A 33 73.465 1.727 -20.785 1.00 97.87 C
|
| 284 |
+
ATOM 284 CG2 VAL A 33 74.280 0.153 -19.006 1.00 97.87 C
|
| 285 |
+
ATOM 285 N VAL A 33 75.239 2.558 -17.502 1.00 97.87 N
|
| 286 |
+
ATOM 286 O VAL A 33 75.187 4.567 -20.267 1.00 97.87 O
|
| 287 |
+
ATOM 287 C LYS A 34 74.209 6.992 -18.923 1.00 97.66 C
|
| 288 |
+
ATOM 288 CA LYS A 34 73.128 5.925 -19.072 1.00 97.66 C
|
| 289 |
+
ATOM 289 CB LYS A 34 71.926 6.270 -18.191 1.00 97.66 C
|
| 290 |
+
ATOM 290 CD LYS A 34 70.032 7.846 -17.676 1.00 97.66 C
|
| 291 |
+
ATOM 291 CE LYS A 34 69.370 9.173 -18.019 1.00 97.66 C
|
| 292 |
+
ATOM 292 CG LYS A 34 71.254 7.587 -18.548 1.00 97.66 C
|
| 293 |
+
ATOM 293 N LYS A 34 73.645 4.601 -18.739 1.00 97.66 N
|
| 294 |
+
ATOM 294 NZ LYS A 34 68.170 9.429 -17.170 1.00 97.66 N
|
| 295 |
+
ATOM 295 O LYS A 34 74.248 7.954 -19.693 1.00 97.66 O
|
| 296 |
+
ATOM 296 C LEU A 35 77.410 7.504 -18.459 1.00 96.56 C
|
| 297 |
+
ATOM 297 CA LEU A 35 76.133 7.783 -17.673 1.00 96.56 C
|
| 298 |
+
ATOM 298 CB LEU A 35 76.435 7.794 -16.173 1.00 96.56 C
|
| 299 |
+
ATOM 299 CD1 LEU A 35 75.696 8.115 -13.798 1.00 96.56 C
|
| 300 |
+
ATOM 300 CD2 LEU A 35 75.076 9.808 -15.543 1.00 96.56 C
|
| 301 |
+
ATOM 301 CG LEU A 35 75.330 8.331 -15.262 1.00 96.56 C
|
| 302 |
+
ATOM 302 N LEU A 35 75.107 6.791 -17.981 1.00 96.56 N
|
| 303 |
+
ATOM 303 O LEU A 35 78.375 8.267 -18.375 1.00 96.56 O
|
| 304 |
+
ATOM 304 C GLY A 36 79.783 5.658 -19.198 1.00 97.44 C
|
| 305 |
+
ATOM 305 CA GLY A 36 78.578 6.070 -20.021 1.00 97.44 C
|
| 306 |
+
ATOM 306 N GLY A 36 77.419 6.407 -19.209 1.00 97.44 N
|
| 307 |
+
ATOM 307 O GLY A 36 80.913 6.045 -19.503 1.00 97.44 O
|
| 308 |
+
ATOM 308 C LEU A 37 80.779 3.003 -17.370 1.00 97.74 C
|
| 309 |
+
ATOM 309 CA LEU A 37 80.582 4.508 -17.218 1.00 97.74 C
|
| 310 |
+
ATOM 310 CB LEU A 37 80.236 4.845 -15.766 1.00 97.74 C
|
| 311 |
+
ATOM 311 CD1 LEU A 37 79.510 6.482 -14.011 1.00 97.74 C
|
| 312 |
+
ATOM 312 CD2 LEU A 37 81.215 7.156 -15.725 1.00 97.74 C
|
| 313 |
+
ATOM 313 CG LEU A 37 79.969 6.319 -15.456 1.00 97.74 C
|
| 314 |
+
ATOM 314 N LEU A 37 79.540 4.990 -18.116 1.00 97.74 N
|
| 315 |
+
ATOM 315 O LEU A 37 80.410 2.232 -16.482 1.00 97.74 O
|
| 316 |
+
ATOM 316 C PRO A 38 82.280 0.277 -17.750 1.00 97.82 C
|
| 317 |
+
ATOM 317 CA PRO A 38 81.498 1.100 -18.772 1.00 97.82 C
|
| 318 |
+
ATOM 318 CB PRO A 38 82.190 1.074 -20.136 1.00 97.82 C
|
| 319 |
+
ATOM 319 CD PRO A 38 82.256 3.405 -19.444 1.00 97.82 C
|
| 320 |
+
ATOM 320 CG PRO A 38 83.004 2.328 -20.176 1.00 97.82 C
|
| 321 |
+
ATOM 321 N PRO A 38 81.460 2.525 -18.439 1.00 97.82 N
|
| 322 |
+
ATOM 322 O PRO A 38 82.073 -0.934 -17.639 1.00 97.82 O
|
| 323 |
+
ATOM 323 C ASP A 39 83.476 0.253 -14.624 1.00 98.45 C
|
| 324 |
+
ATOM 324 CA ASP A 39 83.990 0.139 -16.057 1.00 98.45 C
|
| 325 |
+
ATOM 325 CB ASP A 39 85.435 0.634 -16.139 1.00 98.45 C
|
| 326 |
+
ATOM 326 CG ASP A 39 85.568 2.123 -15.878 1.00 98.45 C
|
| 327 |
+
ATOM 327 N ASP A 39 83.140 0.886 -16.980 1.00 98.45 N
|
| 328 |
+
ATOM 328 O ASP A 39 84.062 -0.317 -13.701 1.00 98.45 O
|
| 329 |
+
ATOM 329 OD1 ASP A 39 84.541 2.835 -15.866 1.00 98.45 O
|
| 330 |
+
ATOM 330 OD2 ASP A 39 86.711 2.591 -15.687 1.00 98.45 O
|
| 331 |
+
ATOM 331 C TYR A 40 81.803 -0.009 -12.200 1.00 98.44 C
|
| 332 |
+
ATOM 332 CA TYR A 40 81.919 1.257 -13.041 1.00 98.44 C
|
| 333 |
+
ATOM 333 CB TYR A 40 80.566 1.970 -13.101 1.00 98.44 C
|
| 334 |
+
ATOM 334 CD1 TYR A 40 79.085 1.550 -11.098 1.00 98.44 C
|
| 335 |
+
ATOM 335 CD2 TYR A 40 80.440 3.517 -11.112 1.00 98.44 C
|
| 336 |
+
ATOM 336 CE1 TYR A 40 78.579 1.899 -9.851 1.00 98.44 C
|
| 337 |
+
ATOM 337 CE2 TYR A 40 79.941 3.877 -9.864 1.00 98.44 C
|
| 338 |
+
ATOM 338 CG TYR A 40 80.021 2.353 -11.746 1.00 98.44 C
|
| 339 |
+
ATOM 339 CZ TYR A 40 79.012 3.062 -9.242 1.00 98.44 C
|
| 340 |
+
ATOM 340 N TYR A 40 82.395 0.947 -14.385 1.00 98.44 N
|
| 341 |
+
ATOM 341 O TYR A 40 82.413 -0.112 -11.133 1.00 98.44 O
|
| 342 |
+
ATOM 342 OH TYR A 40 78.515 3.413 -8.007 1.00 98.44 O
|
| 343 |
+
ATOM 343 C HIS A 41 82.053 -3.151 -11.882 1.00 98.11 C
|
| 344 |
+
ATOM 344 CA HIS A 41 80.849 -2.215 -11.923 1.00 98.11 C
|
| 345 |
+
ATOM 345 CB HIS A 41 79.631 -2.951 -12.481 1.00 98.11 C
|
| 346 |
+
ATOM 346 CD2 HIS A 41 77.485 -1.693 -13.220 1.00 98.11 C
|
| 347 |
+
ATOM 347 CE1 HIS A 41 76.688 -1.240 -11.229 1.00 98.11 C
|
| 348 |
+
ATOM 348 CG HIS A 41 78.347 -2.203 -12.308 1.00 98.11 C
|
| 349 |
+
ATOM 349 N HIS A 41 81.134 -1.025 -12.716 1.00 98.11 N
|
| 350 |
+
ATOM 350 ND1 HIS A 41 77.822 -1.904 -11.071 1.00 98.11 N
|
| 351 |
+
ATOM 351 NE2 HIS A 41 76.462 -1.099 -12.523 1.00 98.11 N
|
| 352 |
+
ATOM 352 O HIS A 41 82.067 -4.118 -11.117 1.00 98.11 O
|
| 353 |
+
ATOM 353 C LYS A 42 85.110 -3.058 -11.375 1.00 98.44 C
|
| 354 |
+
ATOM 354 CA LYS A 42 84.316 -3.560 -12.578 1.00 98.44 C
|
| 355 |
+
ATOM 355 CB LYS A 42 85.148 -3.411 -13.853 1.00 98.44 C
|
| 356 |
+
ATOM 356 CD LYS A 42 85.386 -3.862 -16.318 1.00 98.44 C
|
| 357 |
+
ATOM 357 CE LYS A 42 84.722 -4.435 -17.563 1.00 98.44 C
|
| 358 |
+
ATOM 358 CG LYS A 42 84.513 -4.042 -15.083 1.00 98.44 C
|
| 359 |
+
ATOM 359 N LYS A 42 83.049 -2.848 -12.707 1.00 98.44 N
|
| 360 |
+
ATOM 360 NZ LYS A 42 85.493 -4.113 -18.800 1.00 98.44 N
|
| 361 |
+
ATOM 361 O LYS A 42 85.824 -3.829 -10.731 1.00 98.44 O
|
| 362 |
+
ATOM 362 C ILE A 43 84.914 -1.231 -8.676 1.00 98.56 C
|
| 363 |
+
ATOM 363 CA ILE A 43 85.691 -1.183 -9.990 1.00 98.56 C
|
| 364 |
+
ATOM 364 CB ILE A 43 86.017 0.281 -10.366 1.00 98.56 C
|
| 365 |
+
ATOM 365 CD1 ILE A 43 87.095 1.713 -12.197 1.00 98.56 C
|
| 366 |
+
ATOM 366 CG1 ILE A 43 86.936 0.324 -11.592 1.00 98.56 C
|
| 367 |
+
ATOM 367 CG2 ILE A 43 86.650 1.016 -9.181 1.00 98.56 C
|
| 368 |
+
ATOM 368 N ILE A 43 84.927 -1.846 -11.040 1.00 98.56 N
|
| 369 |
+
ATOM 369 O ILE A 43 85.457 -1.620 -7.640 1.00 98.56 O
|
| 370 |
+
ATOM 370 C ILE A 44 82.050 -2.197 -7.566 1.00 98.50 C
|
| 371 |
+
ATOM 371 CA ILE A 44 82.780 -0.858 -7.657 1.00 98.50 C
|
| 372 |
+
ATOM 372 CB ILE A 44 81.763 0.305 -7.705 1.00 98.50 C
|
| 373 |
+
ATOM 373 CD1 ILE A 44 83.552 1.889 -6.780 1.00 98.50 C
|
| 374 |
+
ATOM 374 CG1 ILE A 44 82.492 1.646 -7.845 1.00 98.50 C
|
| 375 |
+
ATOM 375 CG2 ILE A 44 80.871 0.293 -6.460 1.00 98.50 C
|
| 376 |
+
ATOM 376 N ILE A 44 83.653 -0.852 -8.825 1.00 98.50 N
|
| 377 |
+
ATOM 377 O ILE A 44 81.043 -2.410 -8.247 1.00 98.50 O
|
| 378 |
+
ATOM 378 C LYS A 45 80.777 -4.433 -5.599 1.00 98.03 C
|
| 379 |
+
ATOM 379 CA LYS A 45 81.999 -4.362 -6.511 1.00 98.03 C
|
| 380 |
+
ATOM 380 CB LYS A 45 83.091 -5.300 -5.996 1.00 98.03 C
|
| 381 |
+
ATOM 381 CD LYS A 45 83.905 -5.842 -8.317 1.00 98.03 C
|
| 382 |
+
ATOM 382 CE LYS A 45 85.122 -6.012 -9.215 1.00 98.03 C
|
| 383 |
+
ATOM 383 CG LYS A 45 84.302 -5.401 -6.913 1.00 98.03 C
|
| 384 |
+
ATOM 384 N LYS A 45 82.502 -2.994 -6.610 1.00 98.03 N
|
| 385 |
+
ATOM 385 NZ LYS A 45 84.734 -6.178 -10.648 1.00 98.03 N
|
| 386 |
+
ATOM 386 O LYS A 45 79.986 -5.375 -5.684 1.00 98.03 O
|
| 387 |
+
ATOM 387 C GLN A 46 78.893 -2.063 -3.895 1.00 98.12 C
|
| 388 |
+
ATOM 388 CA GLN A 46 79.519 -3.453 -3.826 1.00 98.12 C
|
| 389 |
+
ATOM 389 CB GLN A 46 79.929 -3.774 -2.389 1.00 98.12 C
|
| 390 |
+
ATOM 390 CD GLN A 46 80.737 -5.518 -0.742 1.00 98.12 C
|
| 391 |
+
ATOM 391 CG GLN A 46 80.366 -5.218 -2.181 1.00 98.12 C
|
| 392 |
+
ATOM 392 N GLN A 46 80.666 -3.558 -4.722 1.00 98.12 N
|
| 393 |
+
ATOM 393 NE2 GLN A 46 81.429 -6.632 -0.526 1.00 98.12 N
|
| 394 |
+
ATOM 394 O GLN A 46 79.088 -1.243 -2.995 1.00 98.12 O
|
| 395 |
+
ATOM 395 OE1 GLN A 46 80.406 -4.754 0.171 1.00 98.12 O
|
| 396 |
+
ATOM 396 C PRO A 47 76.513 -0.228 -3.941 1.00 98.56 C
|
| 397 |
+
ATOM 397 CA PRO A 47 77.501 -0.502 -5.072 1.00 98.56 C
|
| 398 |
+
ATOM 398 CB PRO A 47 76.778 -0.579 -6.420 1.00 98.56 C
|
| 399 |
+
ATOM 399 CD PRO A 47 77.609 -2.812 -5.931 1.00 98.56 C
|
| 400 |
+
ATOM 400 CG PRO A 47 76.537 -2.037 -6.642 1.00 98.56 C
|
| 401 |
+
ATOM 401 N PRO A 47 78.141 -1.814 -4.958 1.00 98.56 N
|
| 402 |
+
ATOM 402 O PRO A 47 75.849 -1.148 -3.458 1.00 98.56 O
|
| 403 |
+
ATOM 403 C MET A 48 75.047 2.838 -2.743 1.00 98.70 C
|
| 404 |
+
ATOM 404 CA MET A 48 75.521 1.411 -2.487 1.00 98.70 C
|
| 405 |
+
ATOM 405 CB MET A 48 76.208 1.325 -1.124 1.00 98.70 C
|
| 406 |
+
ATOM 406 CE MET A 48 74.617 -1.073 0.371 1.00 98.70 C
|
| 407 |
+
ATOM 407 CG MET A 48 75.286 1.626 0.047 1.00 98.70 C
|
| 408 |
+
ATOM 408 N MET A 48 76.422 0.965 -3.546 1.00 98.70 N
|
| 409 |
+
ATOM 409 O MET A 48 75.762 3.635 -3.352 1.00 98.70 O
|
| 410 |
+
ATOM 410 SD MET A 48 73.815 0.529 0.084 1.00 98.70 S
|
| 411 |
+
ATOM 411 C ASP A 49 72.272 4.754 -1.349 1.00 98.83 C
|
| 412 |
+
ATOM 412 CA ASP A 49 73.221 4.438 -2.501 1.00 98.83 C
|
| 413 |
+
ATOM 413 CB ASP A 49 72.482 4.550 -3.836 1.00 98.83 C
|
| 414 |
+
ATOM 414 CG ASP A 49 71.253 3.661 -3.910 1.00 98.83 C
|
| 415 |
+
ATOM 415 N ASP A 49 73.808 3.111 -2.352 1.00 98.83 N
|
| 416 |
+
ATOM 416 O ASP A 49 71.839 3.851 -0.630 1.00 98.83 O
|
| 417 |
+
ATOM 417 OD1 ASP A 49 70.142 4.126 -3.574 1.00 98.83 O
|
| 418 |
+
ATOM 418 OD2 ASP A 49 71.397 2.484 -4.305 1.00 98.83 O
|
| 419 |
+
ATOM 419 C MET A 50 69.697 5.894 -0.229 1.00 98.78 C
|
| 420 |
+
ATOM 420 CA MET A 50 71.120 6.429 -0.119 1.00 98.78 C
|
| 421 |
+
ATOM 421 CB MET A 50 71.101 7.957 -0.051 1.00 98.78 C
|
| 422 |
+
ATOM 422 CE MET A 50 71.549 10.933 -0.689 1.00 98.78 C
|
| 423 |
+
ATOM 423 CG MET A 50 72.360 8.559 0.552 1.00 98.78 C
|
| 424 |
+
ATOM 424 N MET A 50 71.936 5.975 -1.241 1.00 98.78 N
|
| 425 |
+
ATOM 425 O MET A 50 69.031 5.674 0.784 1.00 98.78 O
|
| 426 |
+
ATOM 426 SD MET A 50 72.180 10.350 0.909 1.00 98.78 S
|
| 427 |
+
ATOM 427 C GLY A 51 67.780 3.719 -1.024 1.00 98.77 C
|
| 428 |
+
ATOM 428 CA GLY A 51 67.864 5.124 -1.591 1.00 98.77 C
|
| 429 |
+
ATOM 429 N GLY A 51 69.178 5.727 -1.433 1.00 98.77 N
|
| 430 |
+
ATOM 430 O GLY A 51 66.803 3.369 -0.359 1.00 98.77 O
|
| 431 |
+
ATOM 431 C THR A 52 68.940 1.607 0.788 1.00 98.79 C
|
| 432 |
+
ATOM 432 CA THR A 52 68.858 1.572 -0.736 1.00 98.79 C
|
| 433 |
+
ATOM 433 CB THR A 52 70.078 0.822 -1.301 1.00 98.79 C
|
| 434 |
+
ATOM 434 CG2 THR A 52 70.237 -0.545 -0.643 1.00 98.79 C
|
| 435 |
+
ATOM 435 N THR A 52 68.768 2.922 -1.280 1.00 98.79 N
|
| 436 |
+
ATOM 436 O THR A 52 68.197 0.899 1.472 1.00 98.79 O
|
| 437 |
+
ATOM 437 OG1 THR A 52 69.910 0.643 -2.713 1.00 98.79 O
|
| 438 |
+
ATOM 438 C ILE A 53 68.618 2.998 3.437 1.00 98.80 C
|
| 439 |
+
ATOM 439 CA ILE A 53 69.940 2.587 2.794 1.00 98.80 C
|
| 440 |
+
ATOM 440 CB ILE A 53 71.049 3.603 3.151 1.00 98.80 C
|
| 441 |
+
ATOM 441 CD1 ILE A 53 73.509 4.166 2.707 1.00 98.80 C
|
| 442 |
+
ATOM 442 CG1 ILE A 53 72.406 3.119 2.628 1.00 98.80 C
|
| 443 |
+
ATOM 443 CG2 ILE A 53 71.097 3.841 4.663 1.00 98.80 C
|
| 444 |
+
ATOM 444 N ILE A 53 69.770 2.469 1.350 1.00 98.80 N
|
| 445 |
+
ATOM 445 O ILE A 53 68.206 2.420 4.445 1.00 98.80 O
|
| 446 |
+
ATOM 446 C LYS A 54 65.696 3.282 3.394 1.00 98.72 C
|
| 447 |
+
ATOM 447 CA LYS A 54 66.715 4.417 3.350 1.00 98.72 C
|
| 448 |
+
ATOM 448 CB LYS A 54 66.186 5.562 2.486 1.00 98.72 C
|
| 449 |
+
ATOM 449 CD LYS A 54 64.471 7.375 2.154 1.00 98.72 C
|
| 450 |
+
ATOM 450 CE LYS A 54 63.127 7.931 2.604 1.00 98.72 C
|
| 451 |
+
ATOM 451 CG LYS A 54 64.901 6.189 3.007 1.00 98.72 C
|
| 452 |
+
ATOM 452 N LYS A 54 68.004 3.949 2.848 1.00 98.72 N
|
| 453 |
+
ATOM 453 NZ LYS A 54 62.009 7.443 1.742 1.00 98.72 N
|
| 454 |
+
ATOM 454 O LYS A 54 65.022 3.086 4.407 1.00 98.72 O
|
| 455 |
+
ATOM 455 C ARG A 55 64.968 0.409 3.322 1.00 98.49 C
|
| 456 |
+
ATOM 456 CA ARG A 55 64.641 1.459 2.266 1.00 98.49 C
|
| 457 |
+
ATOM 457 CB ARG A 55 64.655 0.825 0.874 1.00 98.49 C
|
| 458 |
+
ATOM 458 CD ARG A 55 63.371 -0.356 -0.943 1.00 98.49 C
|
| 459 |
+
ATOM 459 CG ARG A 55 63.357 0.130 0.500 1.00 98.49 C
|
| 460 |
+
ATOM 460 CZ ARG A 55 65.209 -0.045 -2.566 1.00 98.49 C
|
| 461 |
+
ATOM 461 N ARG A 55 65.577 2.576 2.331 1.00 98.49 N
|
| 462 |
+
ATOM 462 NE ARG A 55 64.733 -0.550 -1.432 1.00 98.49 N
|
| 463 |
+
ATOM 463 NH1 ARG A 55 64.441 0.698 -3.354 1.00 98.49 N
|
| 464 |
+
ATOM 464 NH2 ARG A 55 66.465 -0.284 -2.916 1.00 98.49 N
|
| 465 |
+
ATOM 465 O ARG A 55 64.066 -0.164 3.938 1.00 98.49 O
|
| 466 |
+
ATOM 466 C ARG A 56 66.235 -0.399 5.897 1.00 98.33 C
|
| 467 |
+
ATOM 467 CA ARG A 56 66.617 -0.860 4.494 1.00 98.33 C
|
| 468 |
+
ATOM 468 CB ARG A 56 68.125 -1.101 4.413 1.00 98.33 C
|
| 469 |
+
ATOM 469 CD ARG A 56 70.064 -2.113 3.164 1.00 98.33 C
|
| 470 |
+
ATOM 470 CG ARG A 56 68.553 -1.933 3.215 1.00 98.33 C
|
| 471 |
+
ATOM 471 CZ ARG A 56 71.716 -3.387 1.835 1.00 98.33 C
|
| 472 |
+
ATOM 472 N ARG A 56 66.197 0.113 3.491 1.00 98.33 N
|
| 473 |
+
ATOM 473 NE ARG A 56 70.463 -3.016 2.088 1.00 98.33 N
|
| 474 |
+
ATOM 474 NH1 ARG A 56 72.719 -2.937 2.579 1.00 98.33 N
|
| 475 |
+
ATOM 475 NH2 ARG A 56 71.966 -4.213 0.831 1.00 98.33 N
|
| 476 |
+
ATOM 476 O ARG A 56 65.749 -1.191 6.705 1.00 98.33 O
|
| 477 |
+
ATOM 477 C LEU A 57 64.534 1.313 7.638 1.00 98.42 C
|
| 478 |
+
ATOM 478 CA LEU A 57 66.044 1.411 7.450 1.00 98.42 C
|
| 479 |
+
ATOM 479 CB LEU A 57 66.491 2.872 7.564 1.00 98.42 C
|
| 480 |
+
ATOM 480 CD1 LEU A 57 68.342 4.561 7.627 1.00 98.42 C
|
| 481 |
+
ATOM 481 CD2 LEU A 57 68.263 2.723 9.335 1.00 98.42 C
|
| 482 |
+
ATOM 482 CG LEU A 57 67.967 3.106 7.889 1.00 98.42 C
|
| 483 |
+
ATOM 483 N LEU A 57 66.445 0.853 6.164 1.00 98.42 N
|
| 484 |
+
ATOM 484 O LEU A 57 64.062 0.886 8.694 1.00 98.42 O
|
| 485 |
+
ATOM 485 C GLU A 58 61.731 0.264 6.826 1.00 97.98 C
|
| 486 |
+
ATOM 486 CA GLU A 58 62.332 1.662 6.715 1.00 97.98 C
|
| 487 |
+
ATOM 487 CB GLU A 58 61.767 2.382 5.488 1.00 97.98 C
|
| 488 |
+
ATOM 488 CD GLU A 58 61.586 4.566 4.202 1.00 97.98 C
|
| 489 |
+
ATOM 489 CG GLU A 58 61.987 3.888 5.502 1.00 97.98 C
|
| 490 |
+
ATOM 490 N GLU A 58 63.789 1.607 6.651 1.00 97.98 N
|
| 491 |
+
ATOM 491 O GLU A 58 60.632 0.097 7.360 1.00 97.98 O
|
| 492 |
+
ATOM 492 OE1 GLU A 58 61.438 5.809 4.186 1.00 97.98 O
|
| 493 |
+
ATOM 493 OE2 GLU A 58 61.416 3.847 3.192 1.00 97.98 O
|
| 494 |
+
ATOM 494 C ASN A 59 62.625 -2.970 7.393 1.00 97.77 C
|
| 495 |
+
ATOM 495 CA ASN A 59 61.937 -2.098 6.348 1.00 97.77 C
|
| 496 |
+
ATOM 496 CB ASN A 59 62.098 -2.710 4.955 1.00 97.77 C
|
| 497 |
+
ATOM 497 CG ASN A 59 61.199 -2.058 3.923 1.00 97.77 C
|
| 498 |
+
ATOM 498 N ASN A 59 62.447 -0.731 6.369 1.00 97.77 N
|
| 499 |
+
ATOM 499 ND2 ASN A 59 61.785 -1.230 3.066 1.00 97.77 N
|
| 500 |
+
ATOM 500 O ASN A 59 62.604 -4.198 7.295 1.00 97.77 O
|
| 501 |
+
ATOM 501 OD1 ASN A 59 59.989 -2.297 3.896 1.00 97.77 O
|
| 502 |
+
ATOM 502 C ASN A 60 64.905 -4.185 8.917 1.00 96.59 C
|
| 503 |
+
ATOM 503 CA ASN A 60 63.948 -3.096 9.394 1.00 96.59 C
|
| 504 |
+
ATOM 504 CB ASN A 60 62.893 -3.689 10.331 1.00 96.59 C
|
| 505 |
+
ATOM 505 CG ASN A 60 61.966 -2.637 10.907 1.00 96.59 C
|
| 506 |
+
ATOM 506 N ASN A 60 63.311 -2.414 8.272 1.00 96.59 N
|
| 507 |
+
ATOM 507 ND2 ASN A 60 60.693 -2.983 11.050 1.00 96.59 N
|
| 508 |
+
ATOM 508 O ASN A 60 64.905 -5.295 9.452 1.00 96.59 O
|
| 509 |
+
ATOM 509 OD1 ASN A 60 62.392 -1.521 11.220 1.00 96.59 O
|
| 510 |
+
ATOM 510 C TYR A 61 67.798 -4.870 8.219 1.00 97.95 C
|
| 511 |
+
ATOM 511 CA TYR A 61 66.527 -4.801 7.382 1.00 97.95 C
|
| 512 |
+
ATOM 512 CB TYR A 61 66.874 -4.440 5.935 1.00 97.95 C
|
| 513 |
+
ATOM 513 CD1 TYR A 61 69.015 -5.537 5.166 1.00 97.95 C
|
| 514 |
+
ATOM 514 CD2 TYR A 61 66.941 -6.542 4.542 1.00 97.95 C
|
| 515 |
+
ATOM 515 CE1 TYR A 61 69.710 -6.535 4.491 1.00 97.95 C
|
| 516 |
+
ATOM 516 CE2 TYR A 61 67.625 -7.545 3.863 1.00 97.95 C
|
| 517 |
+
ATOM 517 CG TYR A 61 67.623 -5.526 5.202 1.00 97.95 C
|
| 518 |
+
ATOM 518 CZ TYR A 61 69.007 -7.532 3.843 1.00 97.95 C
|
| 519 |
+
ATOM 519 N TYR A 61 65.588 -3.834 7.940 1.00 97.95 N
|
| 520 |
+
ATOM 520 O TYR A 61 68.477 -5.901 8.244 1.00 97.95 O
|
| 521 |
+
ATOM 521 OH TYR A 61 69.689 -8.523 3.172 1.00 97.95 O
|
| 522 |
+
ATOM 522 C TYR A 62 69.057 -4.487 11.146 1.00 98.15 C
|
| 523 |
+
ATOM 523 CA TYR A 62 69.324 -3.852 9.787 1.00 98.15 C
|
| 524 |
+
ATOM 524 CB TYR A 62 69.834 -2.419 9.970 1.00 98.15 C
|
| 525 |
+
ATOM 525 CD1 TYR A 62 71.268 -2.260 7.897 1.00 98.15 C
|
| 526 |
+
ATOM 526 CD2 TYR A 62 69.586 -0.599 8.242 1.00 98.15 C
|
| 527 |
+
ATOM 527 CE1 TYR A 62 71.644 -1.643 6.708 1.00 98.15 C
|
| 528 |
+
ATOM 528 CE2 TYR A 62 69.954 0.026 7.055 1.00 98.15 C
|
| 529 |
+
ATOM 529 CG TYR A 62 70.236 -1.747 8.681 1.00 98.15 C
|
| 530 |
+
ATOM 530 CZ TYR A 62 70.982 -0.503 6.296 1.00 98.15 C
|
| 531 |
+
ATOM 531 N TYR A 62 68.123 -3.866 8.960 1.00 98.15 N
|
| 532 |
+
ATOM 532 O TYR A 62 68.055 -4.182 11.795 1.00 98.15 O
|
| 533 |
+
ATOM 533 OH TYR A 62 71.349 0.111 5.120 1.00 98.15 O
|
| 534 |
+
ATOM 534 C TRP A 63 70.574 -4.969 13.863 1.00 97.29 C
|
| 535 |
+
ATOM 535 CA TRP A 63 69.937 -5.879 12.818 1.00 97.29 C
|
| 536 |
+
ATOM 536 CB TRP A 63 70.617 -7.251 12.835 1.00 97.29 C
|
| 537 |
+
ATOM 537 CD1 TRP A 63 71.180 -8.269 15.122 1.00 97.29 C
|
| 538 |
+
ATOM 538 CD2 TRP A 63 69.128 -8.757 14.374 1.00 97.29 C
|
| 539 |
+
ATOM 539 CE2 TRP A 63 69.309 -9.374 15.631 1.00 97.29 C
|
| 540 |
+
ATOM 540 CE3 TRP A 63 67.907 -8.923 13.706 1.00 97.29 C
|
| 541 |
+
ATOM 541 CG TRP A 63 70.336 -8.055 14.069 1.00 97.29 C
|
| 542 |
+
ATOM 542 CH2 TRP A 63 67.129 -10.293 15.559 1.00 97.29 C
|
| 543 |
+
ATOM 543 CZ2 TRP A 63 68.313 -10.147 16.234 1.00 97.29 C
|
| 544 |
+
ATOM 544 CZ3 TRP A 63 66.917 -9.692 14.308 1.00 97.29 C
|
| 545 |
+
ATOM 545 N TRP A 63 70.018 -5.283 11.489 1.00 97.29 N
|
| 546 |
+
ATOM 546 NE1 TRP A 63 70.569 -9.062 16.065 1.00 97.29 N
|
| 547 |
+
ATOM 547 O TRP A 63 70.147 -4.948 15.019 1.00 97.29 O
|
| 548 |
+
ATOM 548 C ALA A 64 72.713 -2.036 13.522 1.00 97.93 C
|
| 549 |
+
ATOM 549 CA ALA A 64 72.353 -3.320 14.266 1.00 97.93 C
|
| 550 |
+
ATOM 550 CB ALA A 64 73.613 -3.983 14.818 1.00 97.93 C
|
| 551 |
+
ATOM 551 N ALA A 64 71.629 -4.244 13.397 1.00 97.93 N
|
| 552 |
+
ATOM 552 O ALA A 64 72.827 -2.034 12.294 1.00 97.93 O
|
| 553 |
+
ATOM 553 C ALA A 65 74.628 0.205 12.956 1.00 98.31 C
|
| 554 |
+
ATOM 554 CA ALA A 65 73.321 0.312 13.737 1.00 98.31 C
|
| 555 |
+
ATOM 555 CB ALA A 65 73.446 1.359 14.840 1.00 98.31 C
|
| 556 |
+
ATOM 556 N ALA A 65 72.940 -0.980 14.302 1.00 98.31 N
|
| 557 |
+
ATOM 557 O ALA A 65 74.819 0.899 11.954 1.00 98.31 O
|
| 558 |
+
ATOM 558 C SER A 66 76.646 -1.219 11.336 1.00 98.24 C
|
| 559 |
+
ATOM 559 CA SER A 66 76.786 -0.794 12.794 1.00 98.24 C
|
| 560 |
+
ATOM 560 CB SER A 66 77.625 -1.821 13.554 1.00 98.24 C
|
| 561 |
+
ATOM 561 N SER A 66 75.480 -0.632 13.426 1.00 98.24 N
|
| 562 |
+
ATOM 562 O SER A 66 77.438 -0.810 10.485 1.00 98.24 O
|
| 563 |
+
ATOM 563 OG SER A 66 76.935 -3.054 13.663 1.00 98.24 O
|
| 564 |
+
ATOM 564 C GLU A 67 75.002 -1.224 8.771 1.00 98.44 C
|
| 565 |
+
ATOM 565 CA GLU A 67 75.398 -2.404 9.653 1.00 98.44 C
|
| 566 |
+
ATOM 566 CB GLU A 67 74.309 -3.479 9.614 1.00 98.44 C
|
| 567 |
+
ATOM 567 CD GLU A 67 73.575 -5.801 10.338 1.00 98.44 C
|
| 568 |
+
ATOM 568 CG GLU A 67 74.687 -4.763 10.337 1.00 98.44 C
|
| 569 |
+
ATOM 569 N GLU A 67 75.649 -1.977 11.026 1.00 98.44 N
|
| 570 |
+
ATOM 570 O GLU A 67 75.479 -1.097 7.642 1.00 98.44 O
|
| 571 |
+
ATOM 571 OE1 GLU A 67 73.867 -7.003 10.530 1.00 98.44 O
|
| 572 |
+
ATOM 572 OE2 GLU A 67 72.403 -5.409 10.143 1.00 98.44 O
|
| 573 |
+
ATOM 573 C CYS A 68 74.950 1.773 8.339 1.00 98.75 C
|
| 574 |
+
ATOM 574 CA CYS A 68 73.777 0.821 8.543 1.00 98.75 C
|
| 575 |
+
ATOM 575 CB CYS A 68 72.652 1.538 9.289 1.00 98.75 C
|
| 576 |
+
ATOM 576 N CYS A 68 74.193 -0.373 9.270 1.00 98.75 N
|
| 577 |
+
ATOM 577 O CYS A 68 75.151 2.290 7.239 1.00 98.75 O
|
| 578 |
+
ATOM 578 SG CYS A 68 72.074 3.039 8.468 1.00 98.75 S
|
| 579 |
+
ATOM 579 C MET A 69 77.879 2.283 8.201 1.00 98.67 C
|
| 580 |
+
ATOM 580 CA MET A 69 76.910 2.811 9.254 1.00 98.67 C
|
| 581 |
+
ATOM 581 CB MET A 69 77.610 2.901 10.611 1.00 98.67 C
|
| 582 |
+
ATOM 582 CE MET A 69 77.940 2.315 13.802 1.00 98.67 C
|
| 583 |
+
ATOM 583 CG MET A 69 76.850 3.720 11.641 1.00 98.67 C
|
| 584 |
+
ATOM 584 N MET A 69 75.723 1.966 9.343 1.00 98.67 N
|
| 585 |
+
ATOM 585 O MET A 69 78.492 3.061 7.468 1.00 98.67 O
|
| 586 |
+
ATOM 586 SD MET A 69 77.826 4.011 13.167 1.00 98.67 S
|
| 587 |
+
ATOM 587 C GLN A 70 78.359 0.692 5.737 1.00 98.71 C
|
| 588 |
+
ATOM 588 CA GLN A 70 78.850 0.392 7.150 1.00 98.71 C
|
| 589 |
+
ATOM 589 CB GLN A 70 78.925 -1.120 7.370 1.00 98.71 C
|
| 590 |
+
ATOM 590 CD GLN A 70 81.358 -1.419 6.736 1.00 98.71 C
|
| 591 |
+
ATOM 591 CG GLN A 70 79.922 -1.824 6.459 1.00 98.71 C
|
| 592 |
+
ATOM 592 N GLN A 70 77.987 1.012 8.150 1.00 98.71 N
|
| 593 |
+
ATOM 593 NE2 GLN A 70 82.078 -1.032 5.689 1.00 98.71 N
|
| 594 |
+
ATOM 594 O GLN A 70 79.161 0.945 4.836 1.00 98.71 O
|
| 595 |
+
ATOM 595 OE1 GLN A 70 81.816 -1.454 7.883 1.00 98.71 O
|
| 596 |
+
ATOM 596 C ASP A 71 76.797 2.435 3.835 1.00 98.85 C
|
| 597 |
+
ATOM 597 CA ASP A 71 76.520 0.983 4.222 1.00 98.85 C
|
| 598 |
+
ATOM 598 CB ASP A 71 75.015 0.714 4.205 1.00 98.85 C
|
| 599 |
+
ATOM 599 CG ASP A 71 74.677 -0.748 3.964 1.00 98.85 C
|
| 600 |
+
ATOM 600 N ASP A 71 77.082 0.674 5.534 1.00 98.85 N
|
| 601 |
+
ATOM 601 O ASP A 71 77.172 2.718 2.696 1.00 98.85 O
|
| 602 |
+
ATOM 602 OD1 ASP A 71 75.582 -1.532 3.604 1.00 98.85 O
|
| 603 |
+
ATOM 603 OD2 ASP A 71 73.495 -1.117 4.131 1.00 98.85 O
|
| 604 |
+
ATOM 604 C PHE A 72 78.488 4.898 4.146 1.00 98.87 C
|
| 605 |
+
ATOM 605 CA PHE A 72 77.010 4.780 4.500 1.00 98.87 C
|
| 606 |
+
ATOM 606 CB PHE A 72 76.688 5.663 5.709 1.00 98.87 C
|
| 607 |
+
ATOM 607 CD1 PHE A 72 74.792 7.031 4.781 1.00 98.87 C
|
| 608 |
+
ATOM 608 CD2 PHE A 72 74.397 5.720 6.742 1.00 98.87 C
|
| 609 |
+
ATOM 609 CE1 PHE A 72 73.473 7.482 4.811 1.00 98.87 C
|
| 610 |
+
ATOM 610 CE2 PHE A 72 73.078 6.167 6.777 1.00 98.87 C
|
| 611 |
+
ATOM 611 CG PHE A 72 75.263 6.149 5.745 1.00 98.87 C
|
| 612 |
+
ATOM 612 CZ PHE A 72 72.619 7.048 5.812 1.00 98.87 C
|
| 613 |
+
ATOM 613 N PHE A 72 76.652 3.392 4.769 1.00 98.87 N
|
| 614 |
+
ATOM 614 O PHE A 72 78.845 5.550 3.162 1.00 98.87 O
|
| 615 |
+
ATOM 615 C ASN A 73 81.067 3.701 3.247 1.00 98.79 C
|
| 616 |
+
ATOM 616 CA ASN A 73 80.739 4.283 4.619 1.00 98.79 C
|
| 617 |
+
ATOM 617 CB ASN A 73 81.514 3.538 5.708 1.00 98.79 C
|
| 618 |
+
ATOM 618 CG ASN A 73 81.534 4.287 7.027 1.00 98.79 C
|
| 619 |
+
ATOM 619 N ASN A 73 79.307 4.241 4.891 1.00 98.79 N
|
| 620 |
+
ATOM 620 ND2 ASN A 73 81.822 3.575 8.110 1.00 98.79 N
|
| 621 |
+
ATOM 621 O ASN A 73 81.906 4.241 2.524 1.00 98.79 O
|
| 622 |
+
ATOM 622 OD1 ASN A 73 81.292 5.496 7.070 1.00 98.79 O
|
| 623 |
+
ATOM 623 C THR A 74 80.250 3.011 0.524 1.00 98.85 C
|
| 624 |
+
ATOM 624 CA THR A 74 80.626 2.034 1.635 1.00 98.85 C
|
| 625 |
+
ATOM 625 CB THR A 74 79.791 0.749 1.497 1.00 98.85 C
|
| 626 |
+
ATOM 626 CG2 THR A 74 79.912 0.162 0.095 1.00 98.85 C
|
| 627 |
+
ATOM 627 N THR A 74 80.442 2.647 2.946 1.00 98.85 N
|
| 628 |
+
ATOM 628 O THR A 74 80.981 3.155 -0.457 1.00 98.85 O
|
| 629 |
+
ATOM 629 OG1 THR A 74 80.253 -0.218 2.449 1.00 98.85 O
|
| 630 |
+
ATOM 630 C MET A 75 79.756 5.751 -0.495 1.00 98.85 C
|
| 631 |
+
ATOM 631 CA MET A 75 78.716 4.655 -0.290 1.00 98.85 C
|
| 632 |
+
ATOM 632 CB MET A 75 77.382 5.272 0.134 1.00 98.85 C
|
| 633 |
+
ATOM 633 CE MET A 75 76.109 8.265 0.942 1.00 98.85 C
|
| 634 |
+
ATOM 634 CG MET A 75 76.813 6.256 -0.876 1.00 98.85 C
|
| 635 |
+
ATOM 635 N MET A 75 79.170 3.684 0.702 1.00 98.85 N
|
| 636 |
+
ATOM 636 O MET A 75 80.135 6.048 -1.629 1.00 98.85 O
|
| 637 |
+
ATOM 637 SD MET A 75 75.331 7.133 -0.245 1.00 98.85 S
|
| 638 |
+
ATOM 638 C PHE A 76 82.548 6.851 -0.126 1.00 98.82 C
|
| 639 |
+
ATOM 639 CA PHE A 76 81.241 7.378 0.452 1.00 98.82 C
|
| 640 |
+
ATOM 640 CB PHE A 76 81.488 8.002 1.829 1.00 98.82 C
|
| 641 |
+
ATOM 641 CD1 PHE A 76 79.783 9.843 1.662 1.00 98.82 C
|
| 642 |
+
ATOM 642 CD2 PHE A 76 79.737 8.420 3.582 1.00 98.82 C
|
| 643 |
+
ATOM 643 CE1 PHE A 76 78.694 10.557 2.159 1.00 98.82 C
|
| 644 |
+
ATOM 644 CE2 PHE A 76 78.649 9.128 4.085 1.00 98.82 C
|
| 645 |
+
ATOM 645 CG PHE A 76 80.313 8.770 2.369 1.00 98.82 C
|
| 646 |
+
ATOM 646 CZ PHE A 76 78.130 10.196 3.373 1.00 98.82 C
|
| 647 |
+
ATOM 647 N PHE A 76 80.250 6.312 0.543 1.00 98.82 N
|
| 648 |
+
ATOM 648 O PHE A 76 83.128 7.468 -1.025 1.00 98.82 O
|
| 649 |
+
ATOM 649 C THR A 77 84.155 4.841 -1.632 1.00 98.76 C
|
| 650 |
+
ATOM 650 CA THR A 77 84.220 5.146 -0.138 1.00 98.76 C
|
| 651 |
+
ATOM 651 CB THR A 77 84.555 3.858 0.637 1.00 98.76 C
|
| 652 |
+
ATOM 652 CG2 THR A 77 85.842 3.224 0.119 1.00 98.76 C
|
| 653 |
+
ATOM 653 N THR A 77 82.967 5.731 0.324 1.00 98.76 N
|
| 654 |
+
ATOM 654 O THR A 77 85.098 5.132 -2.372 1.00 98.76 O
|
| 655 |
+
ATOM 655 OG1 THR A 77 84.716 4.172 2.025 1.00 98.76 O
|
| 656 |
+
ATOM 656 C ASN A 78 83.048 5.266 -4.324 1.00 98.80 C
|
| 657 |
+
ATOM 657 CA ASN A 78 82.899 3.986 -3.506 1.00 98.80 C
|
| 658 |
+
ATOM 658 CB ASN A 78 81.535 3.344 -3.769 1.00 98.80 C
|
| 659 |
+
ATOM 659 CG ASN A 78 81.484 1.889 -3.348 1.00 98.80 C
|
| 660 |
+
ATOM 660 N ASN A 78 83.081 4.235 -2.081 1.00 98.80 N
|
| 661 |
+
ATOM 661 ND2 ASN A 78 80.278 1.338 -3.266 1.00 98.80 N
|
| 662 |
+
ATOM 662 O ASN A 78 83.682 5.264 -5.380 1.00 98.80 O
|
| 663 |
+
ATOM 663 OD1 ASN A 78 82.518 1.266 -3.098 1.00 98.80 O
|
| 664 |
+
ATOM 664 C CYS A 79 83.954 8.051 -4.618 1.00 98.77 C
|
| 665 |
+
ATOM 665 CA CYS A 79 82.500 7.613 -4.482 1.00 98.77 C
|
| 666 |
+
ATOM 666 CB CYS A 79 81.707 8.678 -3.725 1.00 98.77 C
|
| 667 |
+
ATOM 667 N CYS A 79 82.403 6.326 -3.805 1.00 98.77 N
|
| 668 |
+
ATOM 668 O CYS A 79 84.387 8.453 -5.700 1.00 98.77 O
|
| 669 |
+
ATOM 669 SG CYS A 79 81.727 10.302 -4.517 1.00 98.77 S
|
| 670 |
+
ATOM 670 C TYR A 80 87.042 7.475 -4.403 1.00 98.74 C
|
| 671 |
+
ATOM 671 CA TYR A 80 86.128 8.383 -3.587 1.00 98.74 C
|
| 672 |
+
ATOM 672 CB TYR A 80 86.632 8.467 -2.143 1.00 98.74 C
|
| 673 |
+
ATOM 673 CD1 TYR A 80 85.197 10.514 -1.784 1.00 98.74 C
|
| 674 |
+
ATOM 674 CD2 TYR A 80 85.633 9.095 0.088 1.00 98.74 C
|
| 675 |
+
ATOM 675 CE1 TYR A 80 84.436 11.355 -0.978 1.00 98.74 C
|
| 676 |
+
ATOM 676 CE2 TYR A 80 84.875 9.928 0.904 1.00 98.74 C
|
| 677 |
+
ATOM 677 CG TYR A 80 85.806 9.375 -1.264 1.00 98.74 C
|
| 678 |
+
ATOM 678 CZ TYR A 80 84.281 11.053 0.362 1.00 98.74 C
|
| 679 |
+
ATOM 679 N TYR A 80 84.750 7.906 -3.623 1.00 98.74 N
|
| 680 |
+
ATOM 680 O TYR A 80 88.034 7.934 -4.975 1.00 98.74 O
|
| 681 |
+
ATOM 681 OH TYR A 80 83.530 11.882 1.165 1.00 98.74 O
|
| 682 |
+
ATOM 682 C ILE A 81 87.321 5.538 -6.768 1.00 98.67 C
|
| 683 |
+
ATOM 683 CA ILE A 81 87.539 5.315 -5.274 1.00 98.67 C
|
| 684 |
+
ATOM 684 CB ILE A 81 87.188 3.859 -4.892 1.00 98.67 C
|
| 685 |
+
ATOM 685 CD1 ILE A 81 87.263 2.190 -2.949 1.00 98.67 C
|
| 686 |
+
ATOM 686 CG1 ILE A 81 87.751 3.520 -3.506 1.00 98.67 C
|
| 687 |
+
ATOM 687 CG2 ILE A 81 87.709 2.883 -5.949 1.00 98.67 C
|
| 688 |
+
ATOM 688 N ILE A 81 86.746 6.273 -4.511 1.00 98.67 N
|
| 689 |
+
ATOM 689 O ILE A 81 88.274 5.516 -7.551 1.00 98.67 O
|
| 690 |
+
ATOM 690 C TYR A 82 86.070 7.162 -9.157 1.00 98.61 C
|
| 691 |
+
ATOM 691 CA TYR A 82 85.785 5.797 -8.541 1.00 98.61 C
|
| 692 |
+
ATOM 692 CB TYR A 82 84.313 5.429 -8.747 1.00 98.61 C
|
| 693 |
+
ATOM 693 CD1 TYR A 82 83.258 6.277 -10.880 1.00 98.61 C
|
| 694 |
+
ATOM 694 CD2 TYR A 82 84.224 4.092 -10.884 1.00 98.61 C
|
| 695 |
+
ATOM 695 CE1 TYR A 82 82.897 6.128 -12.216 1.00 98.61 C
|
| 696 |
+
ATOM 696 CE2 TYR A 82 83.868 3.931 -12.220 1.00 98.61 C
|
| 697 |
+
ATOM 697 CG TYR A 82 83.925 5.263 -10.197 1.00 98.61 C
|
| 698 |
+
ATOM 698 CZ TYR A 82 83.207 4.953 -12.875 1.00 98.61 C
|
| 699 |
+
ATOM 699 N TYR A 82 86.123 5.783 -7.123 1.00 98.61 N
|
| 700 |
+
ATOM 700 O TYR A 82 86.343 7.265 -10.355 1.00 98.61 O
|
| 701 |
+
ATOM 701 OH TYR A 82 82.852 4.801 -14.198 1.00 98.61 O
|
| 702 |
+
ATOM 702 C ASN A 83 87.398 10.272 -8.659 1.00 98.32 C
|
| 703 |
+
ATOM 703 CA ASN A 83 86.071 9.597 -8.994 1.00 98.32 C
|
| 704 |
+
ATOM 704 CB ASN A 83 84.902 10.441 -8.484 1.00 98.32 C
|
| 705 |
+
ATOM 705 CG ASN A 83 83.553 9.850 -8.845 1.00 98.32 C
|
| 706 |
+
ATOM 706 N ASN A 83 86.004 8.246 -8.447 1.00 98.32 N
|
| 707 |
+
ATOM 707 ND2 ASN A 83 82.921 9.185 -7.885 1.00 98.32 N
|
| 708 |
+
ATOM 708 O ASN A 83 88.007 9.977 -7.629 1.00 98.32 O
|
| 709 |
+
ATOM 709 OD1 ASN A 83 83.084 9.988 -9.978 1.00 98.32 O
|
| 710 |
+
ATOM 710 C LYS A 84 88.685 13.041 -8.070 1.00 98.29 C
|
| 711 |
+
ATOM 711 CA LYS A 84 88.975 12.021 -9.167 1.00 98.29 C
|
| 712 |
+
ATOM 712 CB LYS A 84 89.442 12.736 -10.436 1.00 98.29 C
|
| 713 |
+
ATOM 713 CD LYS A 84 90.317 12.565 -12.791 1.00 98.29 C
|
| 714 |
+
ATOM 714 CE LYS A 84 90.692 11.626 -13.928 1.00 98.29 C
|
| 715 |
+
ATOM 715 CG LYS A 84 89.868 11.796 -11.555 1.00 98.29 C
|
| 716 |
+
ATOM 716 N LYS A 84 87.799 11.200 -9.445 1.00 98.29 N
|
| 717 |
+
ATOM 717 NZ LYS A 84 91.064 12.375 -15.166 1.00 98.29 N
|
| 718 |
+
ATOM 718 O LYS A 84 87.585 13.593 -8.003 1.00 98.29 O
|
| 719 |
+
ATOM 719 C PRO A 85 88.965 15.636 -6.590 1.00 97.76 C
|
| 720 |
+
ATOM 720 CA PRO A 85 89.489 14.278 -6.128 1.00 97.76 C
|
| 721 |
+
ATOM 721 CB PRO A 85 90.884 14.410 -5.514 1.00 97.76 C
|
| 722 |
+
ATOM 722 CD PRO A 85 91.118 12.626 -7.149 1.00 97.76 C
|
| 723 |
+
ATOM 723 CG PRO A 85 91.550 13.101 -5.792 1.00 97.76 C
|
| 724 |
+
ATOM 724 N PRO A 85 89.695 13.345 -7.238 1.00 97.76 N
|
| 725 |
+
ATOM 725 O PRO A 85 88.339 16.358 -5.809 1.00 97.76 O
|
| 726 |
+
ATOM 726 C THR A 86 87.429 17.352 -8.880 1.00 98.01 C
|
| 727 |
+
ATOM 727 CA THR A 86 88.850 17.336 -8.324 1.00 98.01 C
|
| 728 |
+
ATOM 728 CB THR A 86 89.835 17.795 -9.414 1.00 98.01 C
|
| 729 |
+
ATOM 729 CG2 THR A 86 91.210 18.092 -8.824 1.00 98.01 C
|
| 730 |
+
ATOM 730 N THR A 86 89.195 16.011 -7.823 1.00 98.01 N
|
| 731 |
+
ATOM 731 O THR A 86 86.907 18.410 -9.236 1.00 98.01 O
|
| 732 |
+
ATOM 732 OG1 THR A 86 89.965 16.763 -10.400 1.00 98.01 O
|
| 733 |
+
ATOM 733 C ASP A 87 84.403 16.724 -8.502 1.00 98.00 C
|
| 734 |
+
ATOM 734 CA ASP A 87 85.423 16.124 -9.467 1.00 98.00 C
|
| 735 |
+
ATOM 735 CB ASP A 87 85.066 14.667 -9.770 1.00 98.00 C
|
| 736 |
+
ATOM 736 CG ASP A 87 85.851 14.094 -10.937 1.00 98.00 C
|
| 737 |
+
ATOM 737 N ASP A 87 86.775 16.217 -8.926 1.00 98.00 N
|
| 738 |
+
ATOM 738 O ASP A 87 84.498 16.528 -7.289 1.00 98.00 O
|
| 739 |
+
ATOM 739 OD1 ASP A 87 86.523 14.864 -11.657 1.00 98.00 O
|
| 740 |
+
ATOM 740 OD2 ASP A 87 85.797 12.862 -11.139 1.00 98.00 O
|
| 741 |
+
ATOM 741 C ASP A 88 81.612 16.950 -7.374 1.00 98.09 C
|
| 742 |
+
ATOM 742 CA ASP A 88 82.325 17.959 -8.272 1.00 98.09 C
|
| 743 |
+
ATOM 743 CB ASP A 88 81.316 18.656 -9.186 1.00 98.09 C
|
| 744 |
+
ATOM 744 CG ASP A 88 81.888 19.882 -9.874 1.00 98.09 C
|
| 745 |
+
ATOM 745 N ASP A 88 83.369 17.311 -9.060 1.00 98.09 N
|
| 746 |
+
ATOM 746 O ASP A 88 81.246 17.271 -6.240 1.00 98.09 O
|
| 747 |
+
ATOM 747 OD1 ASP A 88 82.850 20.483 -9.350 1.00 98.09 O
|
| 748 |
+
ATOM 748 OD2 ASP A 88 81.370 20.253 -10.950 1.00 98.09 O
|
| 749 |
+
ATOM 749 C ILE A 89 81.446 14.367 -5.850 1.00 98.37 C
|
| 750 |
+
ATOM 750 CA ILE A 89 80.696 14.710 -7.134 1.00 98.37 C
|
| 751 |
+
ATOM 751 CB ILE A 89 80.490 13.440 -7.990 1.00 98.37 C
|
| 752 |
+
ATOM 752 CD1 ILE A 89 78.821 11.522 -8.313 1.00 98.37 C
|
| 753 |
+
ATOM 753 CG1 ILE A 89 79.433 12.531 -7.351 1.00 98.37 C
|
| 754 |
+
ATOM 754 CG2 ILE A 89 81.814 12.693 -8.176 1.00 98.37 C
|
| 755 |
+
ATOM 755 N ILE A 89 81.424 15.737 -7.871 1.00 98.37 N
|
| 756 |
+
ATOM 756 O ILE A 89 80.831 14.032 -4.834 1.00 98.37 O
|
| 757 |
+
ATOM 757 C VAL A 90 83.367 15.326 -3.689 1.00 98.61 C
|
| 758 |
+
ATOM 758 CA VAL A 90 83.576 14.217 -4.718 1.00 98.61 C
|
| 759 |
+
ATOM 759 CB VAL A 90 85.073 14.099 -5.079 1.00 98.61 C
|
| 760 |
+
ATOM 760 CG1 VAL A 90 85.931 14.056 -3.817 1.00 98.61 C
|
| 761 |
+
ATOM 761 CG2 VAL A 90 85.318 12.860 -5.938 1.00 98.61 C
|
| 762 |
+
ATOM 762 N VAL A 90 82.758 14.479 -5.899 1.00 98.61 N
|
| 763 |
+
ATOM 763 O VAL A 90 83.239 15.055 -2.493 1.00 98.61 O
|
| 764 |
+
ATOM 764 C LEU A 91 81.634 17.461 -2.587 1.00 98.28 C
|
| 765 |
+
ATOM 765 CA LEU A 91 82.995 17.643 -3.251 1.00 98.28 C
|
| 766 |
+
ATOM 766 CB LEU A 91 83.030 18.969 -4.014 1.00 98.28 C
|
| 767 |
+
ATOM 767 CD1 LEU A 91 83.735 20.448 -2.117 1.00 98.28 C
|
| 768 |
+
ATOM 768 CD2 LEU A 91 82.606 21.441 -4.126 1.00 98.28 C
|
| 769 |
+
ATOM 769 CG LEU A 91 82.694 20.225 -3.210 1.00 98.28 C
|
| 770 |
+
ATOM 770 N LEU A 91 83.290 16.529 -4.145 1.00 98.28 N
|
| 771 |
+
ATOM 771 O LEU A 91 81.486 17.703 -1.386 1.00 98.28 O
|
| 772 |
+
ATOM 772 C MET A 92 79.381 15.731 -1.773 1.00 98.76 C
|
| 773 |
+
ATOM 773 CA MET A 92 79.366 16.842 -2.818 1.00 98.76 C
|
| 774 |
+
ATOM 774 CB MET A 92 78.401 16.484 -3.949 1.00 98.76 C
|
| 775 |
+
ATOM 775 CE MET A 92 77.177 18.597 -7.367 1.00 98.76 C
|
| 776 |
+
ATOM 776 CG MET A 92 78.195 17.604 -4.956 1.00 98.76 C
|
| 777 |
+
ATOM 777 N MET A 92 80.707 17.083 -3.342 1.00 98.76 N
|
| 778 |
+
ATOM 778 O MET A 92 78.787 15.869 -0.703 1.00 98.76 O
|
| 779 |
+
ATOM 779 SD MET A 92 77.037 17.136 -6.300 1.00 98.76 S
|
| 780 |
+
ATOM 780 C ALA A 93 80.900 14.006 0.187 1.00 98.85 C
|
| 781 |
+
ATOM 781 CA ALA A 93 80.205 13.563 -1.098 1.00 98.85 C
|
| 782 |
+
ATOM 782 CB ALA A 93 80.964 12.404 -1.737 1.00 98.85 C
|
| 783 |
+
ATOM 783 N ALA A 93 80.084 14.674 -2.038 1.00 98.85 N
|
| 784 |
+
ATOM 784 O ALA A 93 80.460 13.666 1.288 1.00 98.85 O
|
| 785 |
+
ATOM 785 C GLN A 94 81.797 16.117 2.092 1.00 98.80 C
|
| 786 |
+
ATOM 786 CA GLN A 94 82.690 15.265 1.195 1.00 98.80 C
|
| 787 |
+
ATOM 787 CB GLN A 94 83.915 16.069 0.757 1.00 98.80 C
|
| 788 |
+
ATOM 788 CD GLN A 94 86.172 16.047 -0.388 1.00 98.80 C
|
| 789 |
+
ATOM 789 CG GLN A 94 85.040 15.216 0.188 1.00 98.80 C
|
| 790 |
+
ATOM 790 N GLN A 94 81.955 14.778 0.033 1.00 98.80 N
|
| 791 |
+
ATOM 791 NE2 GLN A 94 87.351 15.443 -0.504 1.00 98.80 N
|
| 792 |
+
ATOM 792 O GLN A 94 81.852 16.002 3.319 1.00 98.80 O
|
| 793 |
+
ATOM 793 OE1 GLN A 94 85.990 17.220 -0.727 1.00 98.80 O
|
| 794 |
+
ATOM 794 C THR A 95 79.097 16.891 3.001 1.00 98.80 C
|
| 795 |
+
ATOM 795 CA THR A 95 80.118 17.746 2.254 1.00 98.80 C
|
| 796 |
+
ATOM 796 CB THR A 95 79.384 18.742 1.337 1.00 98.80 C
|
| 797 |
+
ATOM 797 CG2 THR A 95 78.393 19.590 2.129 1.00 98.80 C
|
| 798 |
+
ATOM 798 N THR A 95 81.038 16.907 1.494 1.00 98.80 N
|
| 799 |
+
ATOM 799 O THR A 95 78.866 17.094 4.194 1.00 98.80 O
|
| 800 |
+
ATOM 800 OG1 THR A 95 80.343 19.606 0.714 1.00 98.80 O
|
| 801 |
+
ATOM 801 C LEU A 96 78.201 14.206 4.064 1.00 98.86 C
|
| 802 |
+
ATOM 802 CA LEU A 96 77.551 15.045 2.968 1.00 98.86 C
|
| 803 |
+
ATOM 803 CB LEU A 96 76.908 14.129 1.922 1.00 98.86 C
|
| 804 |
+
ATOM 804 CD1 LEU A 96 75.484 13.792 -0.114 1.00 98.86 C
|
| 805 |
+
ATOM 805 CD2 LEU A 96 74.747 15.383 1.682 1.00 98.86 C
|
| 806 |
+
ATOM 806 CG LEU A 96 75.942 14.794 0.940 1.00 98.86 C
|
| 807 |
+
ATOM 807 N LEU A 96 78.528 15.930 2.342 1.00 98.86 N
|
| 808 |
+
ATOM 808 O LEU A 96 77.601 13.982 5.118 1.00 98.86 O
|
| 809 |
+
ATOM 809 C GLU A 97 80.364 13.781 6.082 1.00 98.85 C
|
| 810 |
+
ATOM 810 CA GLU A 97 80.092 12.980 4.812 1.00 98.85 C
|
| 811 |
+
ATOM 811 CB GLU A 97 81.406 12.441 4.239 1.00 98.85 C
|
| 812 |
+
ATOM 812 CD GLU A 97 83.388 10.883 4.553 1.00 98.85 C
|
| 813 |
+
ATOM 813 CG GLU A 97 82.137 11.487 5.172 1.00 98.85 C
|
| 814 |
+
ATOM 814 N GLU A 97 79.391 13.787 3.818 1.00 98.85 N
|
| 815 |
+
ATOM 815 O GLU A 97 80.234 13.260 7.192 1.00 98.85 O
|
| 816 |
+
ATOM 816 OE1 GLU A 97 83.674 9.690 4.801 1.00 98.85 O
|
| 817 |
+
ATOM 817 OE2 GLU A 97 84.089 11.610 3.814 1.00 98.85 O
|
| 818 |
+
ATOM 818 C LYS A 98 79.696 15.953 7.919 1.00 98.74 C
|
| 819 |
+
ATOM 819 CA LYS A 98 80.959 15.847 7.069 1.00 98.74 C
|
| 820 |
+
ATOM 820 CB LYS A 98 81.412 17.238 6.625 1.00 98.74 C
|
| 821 |
+
ATOM 821 CD LYS A 98 82.291 19.508 7.267 1.00 98.74 C
|
| 822 |
+
ATOM 822 CE LYS A 98 82.637 20.446 8.416 1.00 98.74 C
|
| 823 |
+
ATOM 823 CG LYS A 98 81.794 18.161 7.773 1.00 98.74 C
|
| 824 |
+
ATOM 824 N LYS A 98 80.744 14.984 5.911 1.00 98.74 N
|
| 825 |
+
ATOM 825 NZ LYS A 98 83.146 21.761 7.925 1.00 98.74 N
|
| 826 |
+
ATOM 826 O LYS A 98 79.755 15.840 9.144 1.00 98.74 O
|
| 827 |
+
ATOM 827 C ILE A 99 76.995 14.875 8.669 1.00 98.70 C
|
| 828 |
+
ATOM 828 CA ILE A 99 77.308 16.226 8.030 1.00 98.70 C
|
| 829 |
+
ATOM 829 CB ILE A 99 76.161 16.649 7.084 1.00 98.70 C
|
| 830 |
+
ATOM 830 CD1 ILE A 99 75.473 18.476 5.424 1.00 98.70 C
|
| 831 |
+
ATOM 831 CG1 ILE A 99 76.391 18.075 6.571 1.00 98.70 C
|
| 832 |
+
ATOM 832 CG2 ILE A 99 74.807 16.533 7.791 1.00 98.70 C
|
| 833 |
+
ATOM 833 N ILE A 99 78.583 16.156 7.326 1.00 98.70 N
|
| 834 |
+
ATOM 834 O ILE A 99 76.530 14.813 9.810 1.00 98.70 O
|
| 835 |
+
ATOM 835 C PHE A 100 77.829 12.217 9.714 1.00 98.81 C
|
| 836 |
+
ATOM 836 CA PHE A 100 77.054 12.424 8.418 1.00 98.81 C
|
| 837 |
+
ATOM 837 CB PHE A 100 77.500 11.401 7.369 1.00 98.81 C
|
| 838 |
+
ATOM 838 CD1 PHE A 100 78.720 9.361 8.195 1.00 98.81 C
|
| 839 |
+
ATOM 839 CD2 PHE A 100 76.337 9.272 8.027 1.00 98.81 C
|
| 840 |
+
ATOM 840 CE1 PHE A 100 78.741 8.049 8.663 1.00 98.81 C
|
| 841 |
+
ATOM 841 CE2 PHE A 100 76.350 7.961 8.494 1.00 98.81 C
|
| 842 |
+
ATOM 842 CG PHE A 100 77.519 9.983 7.874 1.00 98.81 C
|
| 843 |
+
ATOM 843 CZ PHE A 100 77.553 7.351 8.810 1.00 98.81 C
|
| 844 |
+
ATOM 844 N PHE A 100 77.232 13.782 7.918 1.00 98.81 N
|
| 845 |
+
ATOM 845 O PHE A 100 77.252 11.833 10.733 1.00 98.81 O
|
| 846 |
+
ATOM 846 C LEU A 101 79.494 13.280 12.063 1.00 98.56 C
|
| 847 |
+
ATOM 847 CA LEU A 101 79.946 12.406 10.897 1.00 98.56 C
|
| 848 |
+
ATOM 848 CB LEU A 101 81.397 12.729 10.534 1.00 98.56 C
|
| 849 |
+
ATOM 849 CD1 LEU A 101 83.456 12.292 9.172 1.00 98.56 C
|
| 850 |
+
ATOM 850 CD2 LEU A 101 82.238 10.381 10.247 1.00 98.56 C
|
| 851 |
+
ATOM 851 CG LEU A 101 82.094 11.749 9.590 1.00 98.56 C
|
| 852 |
+
ATOM 852 N LEU A 101 79.076 12.593 9.740 1.00 98.56 N
|
| 853 |
+
ATOM 853 O LEU A 101 79.492 12.835 13.213 1.00 98.56 O
|
| 854 |
+
ATOM 854 C GLN A 102 77.354 14.776 13.456 1.00 98.58 C
|
| 855 |
+
ATOM 855 CA GLN A 102 78.606 15.336 12.787 1.00 98.58 C
|
| 856 |
+
ATOM 856 CB GLN A 102 78.312 16.716 12.195 1.00 98.58 C
|
| 857 |
+
ATOM 857 CD GLN A 102 79.252 18.807 11.121 1.00 98.58 C
|
| 858 |
+
ATOM 858 CG GLN A 102 79.561 17.527 11.875 1.00 98.58 C
|
| 859 |
+
ATOM 859 N GLN A 102 79.100 14.431 11.755 1.00 98.58 N
|
| 860 |
+
ATOM 860 NE2 GLN A 102 80.242 19.688 11.020 1.00 98.58 N
|
| 861 |
+
ATOM 861 O GLN A 102 77.234 14.807 14.683 1.00 98.58 O
|
| 862 |
+
ATOM 862 OE1 GLN A 102 78.134 19.001 10.633 1.00 98.58 O
|
| 863 |
+
ATOM 863 C LYS A 103 75.477 12.460 13.999 1.00 98.45 C
|
| 864 |
+
ATOM 864 CA LYS A 103 75.221 13.751 13.225 1.00 98.45 C
|
| 865 |
+
ATOM 865 CB LYS A 103 74.205 13.500 12.109 1.00 98.45 C
|
| 866 |
+
ATOM 866 CD LYS A 103 72.841 15.595 12.407 1.00 98.45 C
|
| 867 |
+
ATOM 867 CE LYS A 103 72.401 16.909 11.777 1.00 98.45 C
|
| 868 |
+
ATOM 868 CG LYS A 103 73.689 14.769 11.447 1.00 98.45 C
|
| 869 |
+
ATOM 869 N LYS A 103 76.463 14.289 12.678 1.00 98.45 N
|
| 870 |
+
ATOM 870 NZ LYS A 103 71.817 17.840 12.788 1.00 98.45 N
|
| 871 |
+
ATOM 871 O LYS A 103 74.889 12.239 15.059 1.00 98.45 O
|
| 872 |
+
ATOM 872 C VAL A 104 77.280 10.620 15.497 1.00 98.37 C
|
| 873 |
+
ATOM 873 CA VAL A 104 76.621 10.358 14.144 1.00 98.37 C
|
| 874 |
+
ATOM 874 CB VAL A 104 77.541 9.482 13.264 1.00 98.37 C
|
| 875 |
+
ATOM 875 CG1 VAL A 104 78.177 8.366 14.092 1.00 98.37 C
|
| 876 |
+
ATOM 876 CG2 VAL A 104 76.757 8.900 12.089 1.00 98.37 C
|
| 877 |
+
ATOM 877 N VAL A 104 76.308 11.627 13.494 1.00 98.37 N
|
| 878 |
+
ATOM 878 O VAL A 104 77.073 9.866 16.451 1.00 98.37 O
|
| 879 |
+
ATOM 879 C ALA A 105 77.673 12.272 17.939 1.00 98.35 C
|
| 880 |
+
ATOM 880 CA ALA A 105 78.693 12.010 16.834 1.00 98.35 C
|
| 881 |
+
ATOM 881 CB ALA A 105 79.585 13.233 16.637 1.00 98.35 C
|
| 882 |
+
ATOM 882 N ALA A 105 78.030 11.656 15.582 1.00 98.35 N
|
| 883 |
+
ATOM 883 O ALA A 105 77.979 12.120 19.123 1.00 98.35 O
|
| 884 |
+
ATOM 884 C SER A 106 74.467 11.766 18.758 1.00 98.14 C
|
| 885 |
+
ATOM 885 CA SER A 106 75.428 12.937 18.582 1.00 98.14 C
|
| 886 |
+
ATOM 886 CB SER A 106 74.653 14.181 18.145 1.00 98.14 C
|
| 887 |
+
ATOM 887 N SER A 106 76.475 12.621 17.616 1.00 98.14 N
|
| 888 |
+
ATOM 888 O SER A 106 73.441 11.894 19.428 1.00 98.14 O
|
| 889 |
+
ATOM 889 OG SER A 106 75.509 15.309 18.076 1.00 98.14 O
|
| 890 |
+
ATOM 890 C MET A 107 74.011 8.846 19.643 1.00 98.43 C
|
| 891 |
+
ATOM 891 CA MET A 107 73.914 9.461 18.250 1.00 98.43 C
|
| 892 |
+
ATOM 892 CB MET A 107 74.317 8.430 17.194 1.00 98.43 C
|
| 893 |
+
ATOM 893 CE MET A 107 75.331 5.520 16.098 1.00 98.43 C
|
| 894 |
+
ATOM 894 CG MET A 107 73.368 7.246 17.098 1.00 98.43 C
|
| 895 |
+
ATOM 895 N MET A 107 74.748 10.654 18.149 1.00 98.43 N
|
| 896 |
+
ATOM 896 O MET A 107 75.081 8.853 20.255 1.00 98.43 O
|
| 897 |
+
ATOM 897 SD MET A 107 73.708 6.189 15.638 1.00 98.43 S
|
| 898 |
+
ATOM 898 C PRO A 108 74.072 6.529 21.457 1.00 98.17 C
|
| 899 |
+
ATOM 899 CA PRO A 108 72.922 7.534 21.441 1.00 98.17 C
|
| 900 |
+
ATOM 900 CB PRO A 108 71.573 6.821 21.547 1.00 98.17 C
|
| 901 |
+
ATOM 901 CD PRO A 108 71.401 8.207 19.556 1.00 98.17 C
|
| 902 |
+
ATOM 902 CG PRO A 108 70.638 7.647 20.723 1.00 98.17 C
|
| 903 |
+
ATOM 903 N PRO A 108 72.823 8.260 20.173 1.00 98.17 N
|
| 904 |
+
ATOM 904 O PRO A 108 74.249 5.773 20.499 1.00 98.17 O
|
| 905 |
+
ATOM 905 C GLN A 109 75.652 4.136 22.803 1.00 96.90 C
|
| 906 |
+
ATOM 906 CA GLN A 109 75.969 5.620 22.652 1.00 96.90 C
|
| 907 |
+
ATOM 907 CB GLN A 109 76.854 6.089 23.808 1.00 96.90 C
|
| 908 |
+
ATOM 908 CD GLN A 109 78.469 7.485 22.447 1.00 96.90 C
|
| 909 |
+
ATOM 909 CG GLN A 109 77.472 7.464 23.592 1.00 96.90 C
|
| 910 |
+
ATOM 910 N GLN A 109 74.748 6.415 22.584 1.00 96.90 N
|
| 911 |
+
ATOM 911 NE2 GLN A 109 78.530 8.606 21.736 1.00 96.90 N
|
| 912 |
+
ATOM 912 O GLN A 109 76.323 3.288 22.211 1.00 96.90 O
|
| 913 |
+
ATOM 913 OE1 GLN A 109 79.177 6.503 22.206 1.00 96.90 O
|
| 914 |
+
ATOM 914 C GLU A 110 73.126 2.111 23.007 1.00 97.77 C
|
| 915 |
+
ATOM 915 CA GLU A 110 74.312 2.495 23.889 1.00 97.77 C
|
| 916 |
+
ATOM 916 CB GLU A 110 73.963 2.276 25.363 1.00 97.77 C
|
| 917 |
+
ATOM 917 CD GLU A 110 74.827 1.911 27.724 1.00 97.77 C
|
| 918 |
+
ATOM 918 CG GLU A 110 75.175 2.254 26.284 1.00 97.77 C
|
| 919 |
+
ATOM 919 N GLU A 110 74.716 3.878 23.656 1.00 97.77 N
|
| 920 |
+
ATOM 920 O GLU A 110 72.152 2.859 22.907 1.00 97.77 O
|
| 921 |
+
ATOM 921 OE1 GLU A 110 75.742 1.881 28.579 1.00 97.77 O
|
| 922 |
+
ATOM 922 OE2 GLU A 110 73.630 1.668 27.999 1.00 97.77 O
|
| 923 |
+
ATOM 923 C GLU A 111 71.182 -0.282 22.365 1.00 97.70 C
|
| 924 |
+
ATOM 924 CA GLU A 111 72.179 0.526 21.541 1.00 97.70 C
|
| 925 |
+
ATOM 925 CB GLU A 111 72.724 -0.326 20.392 1.00 97.70 C
|
| 926 |
+
ATOM 926 CD GLU A 111 72.259 -1.275 18.081 1.00 97.70 C
|
| 927 |
+
ATOM 927 CG GLU A 111 71.669 -0.732 19.373 1.00 97.70 C
|
| 928 |
+
ATOM 928 N GLU A 111 73.272 1.024 22.372 1.00 97.70 N
|
| 929 |
+
ATOM 929 O GLU A 111 71.556 -1.258 23.018 1.00 97.70 O
|
| 930 |
+
ATOM 930 OE1 GLU A 111 71.528 -1.362 17.069 1.00 97.70 O
|
| 931 |
+
ATOM 931 OE2 GLU A 111 73.462 -1.619 18.083 1.00 97.70 O
|
| 932 |
+
ATOM 932 C GLN A 112 67.698 -0.804 22.166 1.00 97.56 C
|
| 933 |
+
ATOM 933 CA GLN A 112 68.893 -0.506 23.068 1.00 97.56 C
|
| 934 |
+
ATOM 934 CB GLN A 112 68.457 0.366 24.245 1.00 97.56 C
|
| 935 |
+
ATOM 935 CD GLN A 112 69.121 1.544 26.386 1.00 97.56 C
|
| 936 |
+
ATOM 936 CG GLN A 112 69.568 0.645 25.248 1.00 97.56 C
|
| 937 |
+
ATOM 937 N GLN A 112 69.968 0.138 22.321 1.00 97.56 N
|
| 938 |
+
ATOM 938 NE2 GLN A 112 69.997 1.744 27.363 1.00 97.56 N
|
| 939 |
+
ATOM 939 O GLN A 112 67.357 -0.002 21.294 1.00 97.56 O
|
| 940 |
+
ATOM 940 OE1 GLN A 112 67.996 2.054 26.385 1.00 97.56 O
|
| 941 |
+
ATOM 941 C GLU A 113 64.730 -1.447 22.183 1.00 96.59 C
|
| 942 |
+
ATOM 942 CA GLU A 113 65.889 -2.335 21.734 1.00 96.59 C
|
| 943 |
+
ATOM 943 CB GLU A 113 65.530 -3.809 21.935 1.00 96.59 C
|
| 944 |
+
ATOM 944 CD GLU A 113 64.365 -5.830 20.930 1.00 96.59 C
|
| 945 |
+
ATOM 945 CG GLU A 113 64.444 -4.313 20.996 1.00 96.59 C
|
| 946 |
+
ATOM 946 N GLU A 113 67.117 -2.002 22.449 1.00 96.59 N
|
| 947 |
+
ATOM 947 O GLU A 113 64.591 -1.155 23.372 1.00 96.59 O
|
| 948 |
+
ATOM 948 OE1 GLU A 113 63.611 -6.360 20.083 1.00 96.59 O
|
| 949 |
+
ATOM 949 OE2 GLU A 113 65.060 -6.492 21.732 1.00 96.59 O
|
| 950 |
+
ATOM 950 C LEU A 114 61.509 -1.086 21.580 1.00 93.17 C
|
| 951 |
+
ATOM 951 CA LEU A 114 62.785 -0.254 21.524 1.00 93.17 C
|
| 952 |
+
ATOM 952 CB LEU A 114 62.638 0.859 20.484 1.00 93.17 C
|
| 953 |
+
ATOM 953 CD1 LEU A 114 63.556 2.849 19.265 1.00 93.17 C
|
| 954 |
+
ATOM 954 CD2 LEU A 114 63.817 2.675 21.755 1.00 93.17 C
|
| 955 |
+
ATOM 955 CG LEU A 114 63.758 1.901 20.442 1.00 93.17 C
|
| 956 |
+
ATOM 956 N LEU A 114 63.939 -1.092 21.216 1.00 93.17 N
|
| 957 |
+
ATOM 957 O LEU A 114 61.387 -2.092 20.878 1.00 93.17 O
|
| 958 |
+
TER 958 LEU A 114
|
| 959 |
+
END
|
6mo8/6mo8_protein_esmfold_aligned_tr_fix.pdb
ADDED
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@@ -0,0 +1,959 @@
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|
| 1 |
+
ATOM 1 C ARG A 1 64.383 -4.007 14.932 1.00 86.32 C
|
| 2 |
+
ATOM 2 CA ARG A 1 63.880 -5.422 15.200 1.00 84.53 C
|
| 3 |
+
ATOM 3 CB ARG A 1 65.054 -6.336 15.558 1.00 81.65 C
|
| 4 |
+
ATOM 4 CD ARG A 1 66.925 -6.887 17.150 1.00 74.87 C
|
| 5 |
+
ATOM 5 CG ARG A 1 65.758 -5.957 16.851 1.00 77.51 C
|
| 6 |
+
ATOM 6 CZ ARG A 1 68.817 -6.967 18.742 1.00 70.94 C
|
| 7 |
+
ATOM 7 N ARG A 1 63.154 -5.946 14.047 1.00 83.89 N
|
| 8 |
+
ATOM 8 NE ARG A 1 67.637 -6.486 18.361 1.00 62.98 N
|
| 9 |
+
ATOM 9 NH1 ARG A 1 69.443 -7.882 18.010 1.00 57.34 N
|
| 10 |
+
ATOM 10 NH2 ARG A 1 69.374 -6.533 19.863 1.00 54.11 N
|
| 11 |
+
ATOM 11 O ARG A 1 65.106 -3.772 13.961 1.00 83.86 O
|
| 12 |
+
ATOM 12 C VAL A 2 65.109 -1.255 17.048 1.00 93.21 C
|
| 13 |
+
ATOM 13 CA VAL A 2 64.434 -1.687 15.748 1.00 92.66 C
|
| 14 |
+
ATOM 14 CB VAL A 2 63.223 -0.775 15.448 1.00 90.40 C
|
| 15 |
+
ATOM 15 CG1 VAL A 2 63.641 0.694 15.449 1.00 75.88 C
|
| 16 |
+
ATOM 16 CG2 VAL A 2 62.591 -1.153 14.109 1.00 76.53 C
|
| 17 |
+
ATOM 17 N VAL A 2 64.039 -3.089 15.840 1.00 92.41 N
|
| 18 |
+
ATOM 18 O VAL A 2 64.640 -1.587 18.139 1.00 92.51 O
|
| 19 |
+
ATOM 19 C THR A 3 66.950 1.490 18.146 1.00 94.90 C
|
| 20 |
+
ATOM 20 CA THR A 3 66.999 -0.035 18.131 1.00 94.69 C
|
| 21 |
+
ATOM 21 CB THR A 3 68.465 -0.506 18.136 1.00 94.28 C
|
| 22 |
+
ATOM 22 CG2 THR A 3 68.557 -2.020 17.983 1.00 93.18 C
|
| 23 |
+
ATOM 23 N THR A 3 66.278 -0.564 16.979 1.00 94.44 N
|
| 24 |
+
ATOM 24 O THR A 3 66.608 2.115 17.141 1.00 94.65 O
|
| 25 |
+
ATOM 25 OG1 THR A 3 69.164 0.117 17.051 1.00 93.41 O
|
| 26 |
+
ATOM 26 C ASN A 4 68.288 4.120 18.454 1.00 95.24 C
|
| 27 |
+
ATOM 27 CA ASN A 4 67.267 3.517 19.415 1.00 95.06 C
|
| 28 |
+
ATOM 28 CB ASN A 4 67.584 3.933 20.854 1.00 94.60 C
|
| 29 |
+
ATOM 29 CG ASN A 4 68.943 3.448 21.317 1.00 93.24 C
|
| 30 |
+
ATOM 30 N ASN A 4 67.217 2.063 19.303 1.00 94.93 N
|
| 31 |
+
ATOM 31 ND2 ASN A 4 69.431 4.011 22.416 1.00 91.07 N
|
| 32 |
+
ATOM 32 O ASN A 4 68.075 5.209 17.917 1.00 95.01 O
|
| 33 |
+
ATOM 33 OD1 ASN A 4 69.551 2.576 20.691 1.00 91.05 O
|
| 34 |
+
ATOM 34 C GLN A 5 69.920 3.909 15.796 1.00 95.76 C
|
| 35 |
+
ATOM 35 CA GLN A 5 70.435 3.996 17.230 1.00 95.67 C
|
| 36 |
+
ATOM 36 CB GLN A 5 71.742 3.213 17.367 1.00 95.27 C
|
| 37 |
+
ATOM 37 CD GLN A 5 73.821 2.774 18.742 1.00 92.12 C
|
| 38 |
+
ATOM 38 CG GLN A 5 72.458 3.439 18.691 1.00 94.08 C
|
| 39 |
+
ATOM 39 N GLN A 5 69.440 3.505 18.178 1.00 95.48 N
|
| 40 |
+
ATOM 40 NE2 GLN A 5 74.616 3.128 19.746 1.00 91.17 N
|
| 41 |
+
ATOM 41 O GLN A 5 70.125 4.827 15.000 1.00 95.59 O
|
| 42 |
+
ATOM 42 OE1 GLN A 5 74.155 1.949 17.887 1.00 91.01 O
|
| 43 |
+
ATOM 43 C LEU A 6 67.584 3.687 13.843 1.00 95.66 C
|
| 44 |
+
ATOM 44 CA LEU A 6 68.678 2.649 14.072 1.00 95.75 C
|
| 45 |
+
ATOM 45 CB LEU A 6 68.118 1.242 13.846 1.00 95.49 C
|
| 46 |
+
ATOM 46 CD1 LEU A 6 68.455 -1.238 13.688 1.00 93.92 C
|
| 47 |
+
ATOM 47 CD2 LEU A 6 69.938 0.314 12.387 1.00 93.63 C
|
| 48 |
+
ATOM 48 CG LEU A 6 69.146 0.123 13.676 1.00 95.04 C
|
| 49 |
+
ATOM 49 N LEU A 6 69.235 2.768 15.414 1.00 95.64 N
|
| 50 |
+
ATOM 50 O LEU A 6 67.475 4.250 12.752 1.00 95.37 O
|
| 51 |
+
ATOM 51 C GLN A 7 66.457 6.319 14.558 1.00 95.96 C
|
| 52 |
+
ATOM 52 CA GLN A 7 65.811 4.952 14.766 1.00 95.74 C
|
| 53 |
+
ATOM 53 CB GLN A 7 64.928 4.973 16.014 1.00 94.79 C
|
| 54 |
+
ATOM 54 CD GLN A 7 62.813 5.831 17.110 1.00 77.65 C
|
| 55 |
+
ATOM 55 CG GLN A 7 63.739 5.919 15.911 1.00 84.69 C
|
| 56 |
+
ATOM 56 N GLN A 7 66.820 3.903 14.868 1.00 95.78 N
|
| 57 |
+
ATOM 57 NE2 GLN A 7 61.577 5.405 16.874 1.00 65.84 N
|
| 58 |
+
ATOM 58 O GLN A 7 65.971 7.127 13.764 1.00 95.74 O
|
| 59 |
+
ATOM 59 OE1 GLN A 7 63.206 6.142 18.239 1.00 72.88 O
|
| 60 |
+
ATOM 60 C TYR A 8 68.839 7.966 13.705 1.00 96.20 C
|
| 61 |
+
ATOM 61 CA TYR A 8 68.280 7.844 15.117 1.00 96.15 C
|
| 62 |
+
ATOM 62 CB TYR A 8 69.416 7.935 16.140 1.00 95.96 C
|
| 63 |
+
ATOM 63 CD1 TYR A 8 69.731 10.279 17.029 1.00 94.83 C
|
| 64 |
+
ATOM 64 CD2 TYR A 8 71.171 9.529 15.276 1.00 94.58 C
|
| 65 |
+
ATOM 65 CE1 TYR A 8 70.374 11.512 17.039 1.00 93.76 C
|
| 66 |
+
ATOM 66 CE2 TYR A 8 71.821 10.758 15.278 1.00 93.78 C
|
| 67 |
+
ATOM 67 CG TYR A 8 70.119 9.271 16.148 1.00 95.60 C
|
| 68 |
+
ATOM 68 CZ TYR A 8 71.417 11.742 16.161 1.00 93.05 C
|
| 69 |
+
ATOM 69 N TYR A 8 67.543 6.596 15.281 1.00 96.04 N
|
| 70 |
+
ATOM 70 O TYR A 8 68.744 9.026 13.082 1.00 96.05 O
|
| 71 |
+
ATOM 71 OH TYR A 8 72.057 12.960 16.167 1.00 91.48 O
|
| 72 |
+
ATOM 72 C LEU A 9 68.878 7.217 10.839 1.00 96.39 C
|
| 73 |
+
ATOM 73 CA LEU A 9 69.976 6.939 11.859 1.00 96.46 C
|
| 74 |
+
ATOM 74 CB LEU A 9 70.652 5.601 11.547 1.00 96.31 C
|
| 75 |
+
ATOM 75 CD1 LEU A 9 72.402 3.884 12.076 1.00 94.79 C
|
| 76 |
+
ATOM 76 CD2 LEU A 9 73.072 6.263 11.638 1.00 94.48 C
|
| 77 |
+
ATOM 77 CG LEU A 9 72.001 5.349 12.222 1.00 95.88 C
|
| 78 |
+
ATOM 78 N LEU A 9 69.437 6.934 13.215 1.00 96.40 N
|
| 79 |
+
ATOM 79 O LEU A 9 69.105 7.922 9.853 1.00 96.18 O
|
| 80 |
+
ATOM 80 C HIS A 10 66.010 8.263 10.256 1.00 96.08 C
|
| 81 |
+
ATOM 81 CA HIS A 10 66.588 6.854 10.162 1.00 96.12 C
|
| 82 |
+
ATOM 82 CB HIS A 10 65.498 5.820 10.449 1.00 95.70 C
|
| 83 |
+
ATOM 83 CD2 HIS A 10 64.312 6.419 8.221 1.00 88.70 C
|
| 84 |
+
ATOM 84 CE1 HIS A 10 62.573 5.101 8.429 1.00 87.21 C
|
| 85 |
+
ATOM 85 CG HIS A 10 64.437 5.759 9.396 1.00 93.93 C
|
| 86 |
+
ATOM 86 N HIS A 10 67.709 6.682 11.080 1.00 96.18 N
|
| 87 |
+
ATOM 87 ND1 HIS A 10 63.332 4.942 9.499 1.00 87.03 N
|
| 88 |
+
ATOM 88 NE2 HIS A 10 63.145 5.993 7.637 1.00 87.95 N
|
| 89 |
+
ATOM 89 O HIS A 10 65.885 8.955 9.244 1.00 95.71 O
|
| 90 |
+
ATOM 90 C LYS A 11 65.784 11.164 11.597 1.00 95.71 C
|
| 91 |
+
ATOM 91 CA LYS A 11 64.922 9.906 11.585 1.00 95.69 C
|
| 92 |
+
ATOM 92 CB LYS A 11 64.109 9.816 12.877 1.00 94.89 C
|
| 93 |
+
ATOM 93 CD LYS A 11 62.209 8.743 14.133 1.00 81.37 C
|
| 94 |
+
ATOM 94 CE LYS A 11 61.122 7.678 14.101 1.00 71.80 C
|
| 95 |
+
ATOM 95 CG LYS A 11 63.077 8.698 12.881 1.00 88.45 C
|
| 96 |
+
ATOM 96 N LYS A 11 65.739 8.710 11.408 1.00 95.83 N
|
| 97 |
+
ATOM 97 NZ LYS A 11 60.311 7.675 15.354 1.00 63.02 N
|
| 98 |
+
ATOM 98 O LYS A 11 65.292 12.264 11.335 1.00 95.24 O
|
| 99 |
+
ATOM 99 C VAL A 12 68.948 12.228 10.967 1.00 96.51 C
|
| 100 |
+
ATOM 100 CA VAL A 12 67.887 12.207 12.066 1.00 96.39 C
|
| 101 |
+
ATOM 101 CB VAL A 12 68.559 12.252 13.456 1.00 96.02 C
|
| 102 |
+
ATOM 102 CG1 VAL A 12 69.494 13.455 13.565 1.00 93.94 C
|
| 103 |
+
ATOM 103 CG2 VAL A 12 67.501 12.292 14.557 1.00 93.55 C
|
| 104 |
+
ATOM 104 N VAL A 12 67.044 11.025 11.915 1.00 96.40 N
|
| 105 |
+
ATOM 105 O VAL A 12 69.048 13.196 10.209 1.00 96.32 O
|
| 106 |
+
ATOM 106 C VAL A 13 70.382 11.103 8.448 1.00 97.02 C
|
| 107 |
+
ATOM 107 CA VAL A 13 70.894 11.177 9.884 1.00 96.94 C
|
| 108 |
+
ATOM 108 CB VAL A 13 71.859 10.003 10.167 1.00 96.75 C
|
| 109 |
+
ATOM 109 CG1 VAL A 13 73.008 9.993 9.159 1.00 95.86 C
|
| 110 |
+
ATOM 110 CG2 VAL A 13 72.397 10.086 11.594 1.00 95.77 C
|
| 111 |
+
ATOM 111 N VAL A 13 69.768 11.178 10.811 1.00 96.94 N
|
| 112 |
+
ATOM 112 O VAL A 13 70.737 11.938 7.613 1.00 96.88 O
|
| 113 |
+
ATOM 113 C MET A 14 68.229 11.126 6.415 1.00 96.94 C
|
| 114 |
+
ATOM 114 CA MET A 14 69.046 9.909 6.834 1.00 97.00 C
|
| 115 |
+
ATOM 115 CB MET A 14 68.185 8.647 6.754 1.00 96.75 C
|
| 116 |
+
ATOM 116 CE MET A 14 69.574 6.859 4.307 1.00 89.99 C
|
| 117 |
+
ATOM 117 CG MET A 14 67.534 8.436 5.397 1.00 95.69 C
|
| 118 |
+
ATOM 118 N MET A 14 69.581 10.079 8.183 1.00 97.06 N
|
| 119 |
+
ATOM 119 O MET A 14 68.371 11.618 5.295 1.00 96.64 O
|
| 120 |
+
ATOM 120 SD MET A 14 68.751 8.451 4.023 1.00 94.49 S
|
| 121 |
+
ATOM 121 C LYS A 15 67.489 13.994 6.620 1.00 96.11 C
|
| 122 |
+
ATOM 122 CA LYS A 15 66.610 12.790 6.946 1.00 96.02 C
|
| 123 |
+
ATOM 123 CB LYS A 15 65.672 13.125 8.106 1.00 95.10 C
|
| 124 |
+
ATOM 124 CD LYS A 15 63.737 14.488 8.963 1.00 79.07 C
|
| 125 |
+
ATOM 125 CE LYS A 15 62.776 15.634 8.672 1.00 69.78 C
|
| 126 |
+
ATOM 126 CG LYS A 15 64.717 14.275 7.817 1.00 85.34 C
|
| 127 |
+
ATOM 127 N LYS A 15 67.422 11.618 7.265 1.00 96.16 N
|
| 128 |
+
ATOM 128 NZ LYS A 15 61.790 15.824 9.778 1.00 62.31 N
|
| 129 |
+
ATOM 129 O LYS A 15 67.238 14.708 5.646 1.00 95.76 O
|
| 130 |
+
ATOM 130 C ALA A 16 70.133 15.185 5.841 1.00 96.40 C
|
| 131 |
+
ATOM 131 CA ALA A 16 69.427 15.323 7.187 1.00 96.34 C
|
| 132 |
+
ATOM 132 CB ALA A 16 70.453 15.420 8.314 1.00 95.92 C
|
| 133 |
+
ATOM 133 N ALA A 16 68.518 14.204 7.421 1.00 96.38 N
|
| 134 |
+
ATOM 134 O ALA A 16 70.261 16.160 5.097 1.00 96.17 O
|
| 135 |
+
ATOM 135 C LEU A 17 70.409 13.930 3.081 1.00 96.88 C
|
| 136 |
+
ATOM 136 CA LEU A 17 71.350 13.830 4.277 1.00 96.99 C
|
| 137 |
+
ATOM 137 CB LEU A 17 72.032 12.460 4.292 1.00 96.77 C
|
| 138 |
+
ATOM 138 CD1 LEU A 17 73.675 10.839 5.270 1.00 92.19 C
|
| 139 |
+
ATOM 139 CD2 LEU A 17 74.271 13.270 5.086 1.00 91.57 C
|
| 140 |
+
ATOM 140 CG LEU A 17 73.146 12.268 5.322 1.00 95.57 C
|
| 141 |
+
ATOM 141 N LEU A 17 70.630 14.056 5.525 1.00 97.05 N
|
| 142 |
+
ATOM 142 O LEU A 17 70.741 14.561 2.074 1.00 96.54 O
|
| 143 |
+
ATOM 143 C TRP A 18 67.842 14.655 1.705 1.00 96.12 C
|
| 144 |
+
ATOM 144 CA TRP A 18 68.283 13.261 2.140 1.00 96.42 C
|
| 145 |
+
ATOM 145 CB TRP A 18 67.064 12.426 2.537 1.00 95.85 C
|
| 146 |
+
ATOM 146 CD1 TRP A 18 65.081 12.483 0.908 1.00 81.12 C
|
| 147 |
+
ATOM 147 CD2 TRP A 18 66.542 10.828 0.529 1.00 81.29 C
|
| 148 |
+
ATOM 148 CE2 TRP A 18 65.506 10.746 -0.429 1.00 81.61 C
|
| 149 |
+
ATOM 149 CE3 TRP A 18 67.579 9.888 0.489 1.00 72.12 C
|
| 150 |
+
ATOM 150 CG TRP A 18 66.249 11.946 1.373 1.00 91.68 C
|
| 151 |
+
ATOM 151 CH2 TRP A 18 66.507 8.851 -1.433 1.00 78.86 C
|
| 152 |
+
ATOM 152 CZ2 TRP A 18 65.480 9.759 -1.416 1.00 83.15 C
|
| 153 |
+
ATOM 153 CZ3 TRP A 18 67.551 8.906 -0.495 1.00 78.93 C
|
| 154 |
+
ATOM 154 N TRP A 18 69.234 13.337 3.245 1.00 96.50 N
|
| 155 |
+
ATOM 155 NE1 TRP A 18 64.629 11.766 -0.176 1.00 84.92 N
|
| 156 |
+
ATOM 156 O TRP A 18 67.623 14.900 0.517 1.00 95.32 O
|
| 157 |
+
ATOM 157 C LYS A 19 68.355 17.842 1.756 1.00 95.45 C
|
| 158 |
+
ATOM 158 CA LYS A 19 67.255 16.933 2.298 1.00 95.54 C
|
| 159 |
+
ATOM 159 CB LYS A 19 66.636 17.550 3.553 1.00 94.21 C
|
| 160 |
+
ATOM 160 CD LYS A 19 64.676 17.682 5.128 1.00 76.22 C
|
| 161 |
+
ATOM 161 CE LYS A 19 63.283 17.158 5.448 1.00 67.08 C
|
| 162 |
+
ATOM 162 CG LYS A 19 65.280 16.967 3.926 1.00 82.52 C
|
| 163 |
+
ATOM 163 N LYS A 19 67.769 15.596 2.585 1.00 95.79 N
|
| 164 |
+
ATOM 164 NZ LYS A 19 62.662 17.898 6.587 1.00 60.73 N
|
| 165 |
+
ATOM 165 O LYS A 19 68.072 18.908 1.208 1.00 94.71 O
|
| 166 |
+
ATOM 166 C HIS A 20 70.690 18.466 0.054 1.00 96.11 C
|
| 167 |
+
ATOM 167 CA HIS A 20 70.650 18.308 1.570 1.00 96.25 C
|
| 168 |
+
ATOM 168 CB HIS A 20 71.985 17.756 2.075 1.00 95.99 C
|
| 169 |
+
ATOM 169 CD2 HIS A 20 73.529 19.628 2.992 1.00 90.95 C
|
| 170 |
+
ATOM 170 CE1 HIS A 20 74.793 19.886 1.219 1.00 91.01 C
|
| 171 |
+
ATOM 171 CG HIS A 20 73.096 18.756 2.051 1.00 94.77 C
|
| 172 |
+
ATOM 172 N HIS A 20 69.550 17.443 1.981 1.00 96.22 N
|
| 173 |
+
ATOM 173 ND1 HIS A 20 73.907 18.941 0.952 1.00 90.78 N
|
| 174 |
+
ATOM 174 NE2 HIS A 20 74.584 20.320 2.451 1.00 91.93 N
|
| 175 |
+
ATOM 175 O HIS A 20 70.414 17.515 -0.681 1.00 95.71 O
|
| 176 |
+
ATOM 176 C GLN A 21 72.154 19.064 -2.650 1.00 94.98 C
|
| 177 |
+
ATOM 177 CA GLN A 21 71.139 19.936 -1.916 1.00 95.15 C
|
| 178 |
+
ATOM 178 CB GLN A 21 71.456 21.415 -2.144 1.00 94.30 C
|
| 179 |
+
ATOM 179 CD GLN A 21 73.096 23.316 -1.825 1.00 83.36 C
|
| 180 |
+
ATOM 180 CG GLN A 21 72.824 21.838 -1.626 1.00 89.14 C
|
| 181 |
+
ATOM 181 N GLN A 21 71.116 19.631 -0.490 1.00 95.23 N
|
| 182 |
+
ATOM 182 NE2 GLN A 21 74.039 23.855 -1.059 1.00 75.50 N
|
| 183 |
+
ATOM 183 O GLN A 21 72.056 18.876 -3.865 1.00 94.21 O
|
| 184 |
+
ATOM 184 OE1 GLN A 21 72.465 23.971 -2.661 1.00 81.12 O
|
| 185 |
+
ATOM 185 C PHE A 22 73.787 16.197 -2.585 1.00 96.18 C
|
| 186 |
+
ATOM 186 CA PHE A 22 74.172 17.672 -2.603 1.00 96.17 C
|
| 187 |
+
ATOM 187 CB PHE A 22 75.513 17.873 -1.892 1.00 95.77 C
|
| 188 |
+
ATOM 188 CD1 PHE A 22 75.833 19.943 -3.287 1.00 91.86 C
|
| 189 |
+
ATOM 189 CD2 PHE A 22 77.020 19.770 -1.219 1.00 91.84 C
|
| 190 |
+
ATOM 190 CE1 PHE A 22 76.405 21.192 -3.516 1.00 91.34 C
|
| 191 |
+
ATOM 191 CE2 PHE A 22 77.597 21.017 -1.441 1.00 91.38 C
|
| 192 |
+
ATOM 192 CG PHE A 22 76.134 19.223 -2.138 1.00 94.71 C
|
| 193 |
+
ATOM 193 CZ PHE A 22 77.288 21.726 -2.592 1.00 90.43 C
|
| 194 |
+
ATOM 194 N PHE A 22 73.135 18.486 -1.980 1.00 96.04 N
|
| 195 |
+
ATOM 195 O PHE A 22 74.579 15.338 -2.979 1.00 95.80 O
|
| 196 |
+
ATOM 196 C ALA A 23 71.846 13.798 -3.305 1.00 96.72 C
|
| 197 |
+
ATOM 197 CA ALA A 23 72.217 14.441 -1.972 1.00 96.79 C
|
| 198 |
+
ATOM 198 CB ALA A 23 71.053 14.331 -0.990 1.00 96.38 C
|
| 199 |
+
ATOM 199 N ALA A 23 72.603 15.838 -2.150 1.00 96.79 N
|
| 200 |
+
ATOM 200 O ALA A 23 71.958 12.581 -3.469 1.00 96.32 O
|
| 201 |
+
ATOM 201 C TRP A 24 71.551 13.048 -6.196 1.00 95.67 C
|
| 202 |
+
ATOM 202 CA TRP A 24 70.721 14.085 -5.448 1.00 95.73 C
|
| 203 |
+
ATOM 203 CB TRP A 24 70.357 15.241 -6.385 1.00 94.28 C
|
| 204 |
+
ATOM 204 CD1 TRP A 24 72.147 17.079 -6.433 1.00 72.24 C
|
| 205 |
+
ATOM 205 CD2 TRP A 24 72.266 15.628 -8.135 1.00 73.48 C
|
| 206 |
+
ATOM 206 CE2 TRP A 24 73.298 16.581 -8.281 1.00 64.26 C
|
| 207 |
+
ATOM 207 CE3 TRP A 24 72.142 14.610 -9.090 1.00 62.60 C
|
| 208 |
+
ATOM 208 CG TRP A 24 71.543 15.965 -6.947 1.00 83.68 C
|
| 209 |
+
ATOM 209 CH2 TRP A 24 74.058 15.541 -10.266 1.00 70.34 C
|
| 210 |
+
ATOM 210 CZ2 TRP A 24 74.202 16.547 -9.345 1.00 79.41 C
|
| 211 |
+
ATOM 211 CZ3 TRP A 24 73.042 14.578 -10.150 1.00 70.84 C
|
| 212 |
+
ATOM 212 N TRP A 24 71.437 14.580 -4.278 1.00 95.79 N
|
| 213 |
+
ATOM 213 NE1 TRP A 24 73.203 17.455 -7.230 1.00 80.90 N
|
| 214 |
+
ATOM 214 O TRP A 24 71.018 12.045 -6.676 1.00 94.68 O
|
| 215 |
+
ATOM 215 C PRO A 25 73.728 10.757 -6.273 1.00 95.56 C
|
| 216 |
+
ATOM 216 CA PRO A 25 73.692 12.089 -7.020 1.00 95.50 C
|
| 217 |
+
ATOM 217 CB PRO A 25 75.101 12.664 -7.177 1.00 94.98 C
|
| 218 |
+
ATOM 218 CD PRO A 25 73.790 14.349 -6.010 1.00 93.22 C
|
| 219 |
+
ATOM 219 CG PRO A 25 74.942 14.133 -6.950 1.00 93.87 C
|
| 220 |
+
ATOM 220 N PRO A 25 72.981 13.134 -6.279 1.00 95.46 N
|
| 221 |
+
ATOM 221 O PRO A 25 74.081 9.728 -6.854 1.00 95.11 O
|
| 222 |
+
ATOM 222 C PHE A 26 72.145 8.909 -3.866 1.00 96.80 C
|
| 223 |
+
ATOM 223 CA PHE A 26 73.489 9.551 -4.191 1.00 96.86 C
|
| 224 |
+
ATOM 224 CB PHE A 26 74.231 9.899 -2.897 1.00 96.74 C
|
| 225 |
+
ATOM 225 CD1 PHE A 26 76.697 9.572 -3.270 1.00 95.61 C
|
| 226 |
+
ATOM 226 CD2 PHE A 26 75.846 11.804 -3.173 1.00 95.41 C
|
| 227 |
+
ATOM 227 CE1 PHE A 26 77.984 10.066 -3.475 1.00 94.63 C
|
| 228 |
+
ATOM 228 CE2 PHE A 26 77.129 12.306 -3.378 1.00 94.80 C
|
| 229 |
+
ATOM 229 CG PHE A 26 75.619 10.435 -3.118 1.00 96.42 C
|
| 230 |
+
ATOM 230 CZ PHE A 26 78.196 11.435 -3.528 1.00 94.33 C
|
| 231 |
+
ATOM 231 N PHE A 26 73.310 10.740 -5.015 1.00 96.78 N
|
| 232 |
+
ATOM 232 O PHE A 26 72.086 7.908 -3.149 1.00 96.44 O
|
| 233 |
+
ATOM 233 C ARG A 27 69.350 7.774 -4.646 1.00 95.84 C
|
| 234 |
+
ATOM 234 CA ARG A 27 69.752 9.085 -3.978 1.00 96.10 C
|
| 235 |
+
ATOM 235 CB ARG A 27 68.735 10.177 -4.313 1.00 95.43 C
|
| 236 |
+
ATOM 236 CD ARG A 27 67.700 12.393 -3.705 1.00 85.35 C
|
| 237 |
+
ATOM 237 CG ARG A 27 68.773 11.366 -3.366 1.00 91.20 C
|
| 238 |
+
ATOM 238 CZ ARG A 27 67.095 14.682 -2.995 1.00 79.43 C
|
| 239 |
+
ATOM 239 N ARG A 27 71.094 9.491 -4.385 1.00 96.19 N
|
| 240 |
+
ATOM 240 NE ARG A 27 67.750 13.541 -2.804 1.00 83.42 N
|
| 241 |
+
ATOM 241 NH1 ARG A 27 66.324 14.851 -4.064 1.00 64.06 N
|
| 242 |
+
ATOM 242 NH2 ARG A 27 67.211 15.663 -2.112 1.00 58.38 N
|
| 243 |
+
ATOM 243 O ARG A 27 68.454 7.075 -4.166 1.00 95.14 O
|
| 244 |
+
ATOM 244 C GLN A 28 70.926 5.493 -6.890 1.00 95.54 C
|
| 245 |
+
ATOM 245 CA GLN A 28 69.656 6.246 -6.505 1.00 95.43 C
|
| 246 |
+
ATOM 246 CB GLN A 28 68.856 6.603 -7.758 1.00 94.36 C
|
| 247 |
+
ATOM 247 CD GLN A 28 66.445 6.313 -7.040 1.00 79.67 C
|
| 248 |
+
ATOM 248 CG GLN A 28 67.528 7.289 -7.466 1.00 86.06 C
|
| 249 |
+
ATOM 249 N GLN A 28 69.970 7.446 -5.737 1.00 95.48 N
|
| 250 |
+
ATOM 250 NE2 GLN A 28 65.422 6.822 -6.362 1.00 66.72 N
|
| 251 |
+
ATOM 251 O GLN A 28 72.010 6.076 -6.936 1.00 95.20 O
|
| 252 |
+
ATOM 252 OE1 GLN A 28 66.528 5.113 -7.318 1.00 74.30 O
|
| 253 |
+
ATOM 253 C PRO A 29 72.477 4.036 -8.871 1.00 95.25 C
|
| 254 |
+
ATOM 254 CA PRO A 29 71.904 3.408 -7.602 1.00 95.36 C
|
| 255 |
+
ATOM 255 CB PRO A 29 71.332 2.018 -7.890 1.00 94.83 C
|
| 256 |
+
ATOM 256 CD PRO A 29 69.503 3.262 -6.878 1.00 92.58 C
|
| 257 |
+
ATOM 257 CG PRO A 29 70.136 1.905 -7.000 1.00 93.59 C
|
| 258 |
+
ATOM 258 N PRO A 29 70.754 4.145 -7.076 1.00 95.22 N
|
| 259 |
+
ATOM 259 O PRO A 29 71.732 4.603 -9.674 1.00 94.86 O
|
| 260 |
+
ATOM 260 C VAL A 30 73.999 3.699 -11.392 1.00 95.45 C
|
| 261 |
+
ATOM 261 CA VAL A 30 74.446 4.499 -10.171 1.00 95.87 C
|
| 262 |
+
ATOM 262 CB VAL A 30 75.984 4.436 -10.026 1.00 95.42 C
|
| 263 |
+
ATOM 263 CG1 VAL A 30 76.665 4.778 -11.350 1.00 93.30 C
|
| 264 |
+
ATOM 264 CG2 VAL A 30 76.454 5.378 -8.920 1.00 92.84 C
|
| 265 |
+
ATOM 265 N VAL A 30 73.775 3.996 -8.977 1.00 95.88 N
|
| 266 |
+
ATOM 266 O VAL A 30 74.122 2.472 -11.417 1.00 94.55 O
|
| 267 |
+
ATOM 267 C ASP A 31 74.272 3.981 -14.495 1.00 95.14 C
|
| 268 |
+
ATOM 268 CA ASP A 31 73.084 3.833 -13.548 1.00 94.98 C
|
| 269 |
+
ATOM 269 CB ASP A 31 71.847 4.504 -14.147 1.00 94.14 C
|
| 270 |
+
ATOM 270 CG ASP A 31 71.310 3.775 -15.366 1.00 91.09 C
|
| 271 |
+
ATOM 271 N ASP A 31 73.386 4.396 -12.234 1.00 94.81 N
|
| 272 |
+
ATOM 272 O ASP A 31 74.397 4.991 -15.190 1.00 94.64 O
|
| 273 |
+
ATOM 273 OD1 ASP A 31 72.072 3.028 -16.016 1.00 88.45 O
|
| 274 |
+
ATOM 274 OD2 ASP A 31 70.112 3.950 -15.680 1.00 89.15 O
|
| 275 |
+
ATOM 275 C ALA A 32 76.128 3.222 -16.825 1.00 94.77 C
|
| 276 |
+
ATOM 276 CA ALA A 32 76.364 3.056 -15.326 1.00 94.90 C
|
| 277 |
+
ATOM 277 CB ALA A 32 77.199 1.806 -15.058 1.00 93.82 C
|
| 278 |
+
ATOM 278 N ALA A 32 75.099 2.989 -14.599 1.00 94.62 N
|
| 279 |
+
ATOM 279 O ALA A 32 76.876 3.932 -17.502 1.00 94.10 O
|
| 280 |
+
ATOM 280 C VAL A 33 74.376 4.180 -19.094 1.00 94.28 C
|
| 281 |
+
ATOM 281 CA VAL A 33 74.814 2.758 -18.748 1.00 94.22 C
|
| 282 |
+
ATOM 282 CB VAL A 33 73.720 1.748 -19.161 1.00 93.06 C
|
| 283 |
+
ATOM 283 CG1 VAL A 33 73.306 1.965 -20.615 1.00 87.77 C
|
| 284 |
+
ATOM 284 CG2 VAL A 33 74.209 0.317 -18.948 1.00 86.12 C
|
| 285 |
+
ATOM 285 N VAL A 33 75.119 2.668 -17.324 1.00 94.19 N
|
| 286 |
+
ATOM 286 O VAL A 33 74.922 4.798 -20.011 1.00 93.70 O
|
| 287 |
+
ATOM 287 C LYS A 34 74.081 7.051 -18.481 1.00 93.46 C
|
| 288 |
+
ATOM 288 CA LYS A 34 72.973 6.013 -18.634 1.00 93.59 C
|
| 289 |
+
ATOM 289 CB LYS A 34 71.826 6.324 -17.670 1.00 91.60 C
|
| 290 |
+
ATOM 290 CD LYS A 34 70.048 7.934 -16.908 1.00 72.10 C
|
| 291 |
+
ATOM 291 CE LYS A 34 69.484 9.342 -17.046 1.00 64.58 C
|
| 292 |
+
ATOM 292 CG LYS A 34 71.201 7.696 -17.874 1.00 78.45 C
|
| 293 |
+
ATOM 293 N LYS A 34 73.481 4.663 -18.407 1.00 93.93 N
|
| 294 |
+
ATOM 294 NZ LYS A 34 68.379 9.594 -16.073 1.00 58.67 N
|
| 295 |
+
ATOM 295 O LYS A 34 74.105 8.053 -19.200 1.00 92.27 O
|
| 296 |
+
ATOM 296 C LEU A 35 77.245 7.581 -18.169 1.00 93.75 C
|
| 297 |
+
ATOM 297 CA LEU A 35 76.021 7.791 -17.284 1.00 94.05 C
|
| 298 |
+
ATOM 298 CB LEU A 35 76.425 7.725 -15.809 1.00 93.21 C
|
| 299 |
+
ATOM 299 CD1 LEU A 35 75.854 7.902 -13.374 1.00 85.34 C
|
| 300 |
+
ATOM 300 CD2 LEU A 35 74.995 9.619 -14.990 1.00 85.25 C
|
| 301 |
+
ATOM 301 CG LEU A 35 75.362 8.152 -14.796 1.00 90.06 C
|
| 302 |
+
ATOM 302 N LEU A 35 74.991 6.799 -17.577 1.00 93.94 N
|
| 303 |
+
ATOM 303 O LEU A 35 78.206 8.350 -18.098 1.00 92.62 O
|
| 304 |
+
ATOM 304 C GLY A 36 79.619 5.875 -19.026 1.00 94.89 C
|
| 305 |
+
ATOM 305 CA GLY A 36 78.380 6.284 -19.800 1.00 95.15 C
|
| 306 |
+
ATOM 306 N GLY A 36 77.233 6.549 -18.946 1.00 95.33 N
|
| 307 |
+
ATOM 307 O GLY A 36 80.720 6.353 -19.310 1.00 93.43 O
|
| 308 |
+
ATOM 308 C LEU A 37 80.751 3.006 -17.362 1.00 94.41 C
|
| 309 |
+
ATOM 309 CA LEU A 37 80.594 4.516 -17.214 1.00 94.82 C
|
| 310 |
+
ATOM 310 CB LEU A 37 80.327 4.871 -15.748 1.00 93.92 C
|
| 311 |
+
ATOM 311 CD1 LEU A 37 79.657 6.522 -13.984 1.00 88.26 C
|
| 312 |
+
ATOM 312 CD2 LEU A 37 81.252 7.204 -15.796 1.00 88.04 C
|
| 313 |
+
ATOM 313 CG LEU A 37 80.043 6.344 -15.448 1.00 91.82 C
|
| 314 |
+
ATOM 314 N LEU A 37 79.518 5.013 -18.063 1.00 94.71 N
|
| 315 |
+
ATOM 315 O LEU A 37 80.358 2.246 -16.474 1.00 92.80 O
|
| 316 |
+
ATOM 316 C PRO A 38 82.182 0.327 -17.776 1.00 94.11 C
|
| 317 |
+
ATOM 317 CA PRO A 38 81.315 1.138 -18.735 1.00 94.12 C
|
| 318 |
+
ATOM 318 CB PRO A 38 81.890 1.104 -20.154 1.00 92.74 C
|
| 319 |
+
ATOM 319 CD PRO A 38 81.942 3.447 -19.504 1.00 89.87 C
|
| 320 |
+
ATOM 320 CG PRO A 38 82.654 2.381 -20.288 1.00 90.40 C
|
| 321 |
+
ATOM 321 N PRO A 38 81.298 2.566 -18.412 1.00 94.09 N
|
| 322 |
+
ATOM 322 O PRO A 38 82.027 -0.893 -17.679 1.00 93.21 O
|
| 323 |
+
ATOM 323 C ASP A 39 83.486 0.263 -14.635 1.00 96.48 C
|
| 324 |
+
ATOM 324 CA ASP A 39 83.948 0.142 -16.086 1.00 96.13 C
|
| 325 |
+
ATOM 325 CB ASP A 39 85.394 0.624 -16.220 1.00 94.71 C
|
| 326 |
+
ATOM 326 CG ASP A 39 85.537 2.126 -16.048 1.00 87.86 C
|
| 327 |
+
ATOM 327 N ASP A 39 83.073 0.895 -16.980 1.00 96.07 N
|
| 328 |
+
ATOM 328 O ASP A 39 84.152 -0.232 -13.724 1.00 96.09 O
|
| 329 |
+
ATOM 329 OD1 ASP A 39 84.515 2.844 -16.087 1.00 82.91 O
|
| 330 |
+
ATOM 330 OD2 ASP A 39 86.683 2.595 -15.874 1.00 83.26 O
|
| 331 |
+
ATOM 331 C TYR A 40 81.883 -0.082 -12.212 1.00 96.32 C
|
| 332 |
+
ATOM 332 CA TYR A 40 82.004 1.202 -13.024 1.00 96.46 C
|
| 333 |
+
ATOM 333 CB TYR A 40 80.665 1.947 -13.025 1.00 96.11 C
|
| 334 |
+
ATOM 334 CD1 TYR A 40 80.724 3.424 -10.977 1.00 94.20 C
|
| 335 |
+
ATOM 335 CD2 TYR A 40 79.188 1.595 -11.010 1.00 93.93 C
|
| 336 |
+
ATOM 336 CE1 TYR A 40 80.284 3.780 -9.706 1.00 93.17 C
|
| 337 |
+
ATOM 337 CE2 TYR A 40 78.740 1.941 -9.739 1.00 93.06 C
|
| 338 |
+
ATOM 338 CG TYR A 40 80.183 2.328 -11.647 1.00 95.38 C
|
| 339 |
+
ATOM 339 CZ TYR A 40 79.293 3.032 -9.096 1.00 92.03 C
|
| 340 |
+
ATOM 340 N TYR A 40 82.431 0.917 -14.390 1.00 96.28 N
|
| 341 |
+
ATOM 341 O TYR A 40 82.486 -0.206 -11.143 1.00 95.83 O
|
| 342 |
+
ATOM 342 OH TYR A 40 78.854 3.379 -7.838 1.00 91.60 O
|
| 343 |
+
ATOM 343 C HIS A 41 81.983 -3.174 -11.906 1.00 95.62 C
|
| 344 |
+
ATOM 344 CA HIS A 41 80.789 -2.226 -11.912 1.00 95.86 C
|
| 345 |
+
ATOM 345 CB HIS A 41 79.551 -2.943 -12.455 1.00 94.65 C
|
| 346 |
+
ATOM 346 CD2 HIS A 41 77.371 -1.718 -13.145 1.00 83.85 C
|
| 347 |
+
ATOM 347 CE1 HIS A 41 76.685 -1.149 -11.143 1.00 83.21 C
|
| 348 |
+
ATOM 348 CG HIS A 41 78.280 -2.180 -12.255 1.00 90.48 C
|
| 349 |
+
ATOM 349 N HIS A 41 81.070 -1.028 -12.695 1.00 95.99 N
|
| 350 |
+
ATOM 350 ND1 HIS A 41 77.824 -1.808 -11.009 1.00 84.28 N
|
| 351 |
+
ATOM 351 NE2 HIS A 41 76.388 -1.081 -12.429 1.00 85.26 N
|
| 352 |
+
ATOM 352 O HIS A 41 81.990 -4.167 -11.175 1.00 94.61 O
|
| 353 |
+
ATOM 353 C LYS A 42 85.105 -3.074 -11.503 1.00 96.19 C
|
| 354 |
+
ATOM 354 CA LYS A 42 84.264 -3.590 -12.667 1.00 95.95 C
|
| 355 |
+
ATOM 355 CB LYS A 42 85.037 -3.442 -13.978 1.00 93.96 C
|
| 356 |
+
ATOM 356 CD LYS A 42 87.026 -4.091 -15.375 1.00 70.67 C
|
| 357 |
+
ATOM 357 CE LYS A 42 88.349 -4.846 -15.407 1.00 62.76 C
|
| 358 |
+
ATOM 358 CG LYS A 42 86.312 -4.270 -14.042 1.00 76.33 C
|
| 359 |
+
ATOM 359 N LYS A 42 82.985 -2.889 -12.743 1.00 96.25 N
|
| 360 |
+
ATOM 360 NZ LYS A 42 89.083 -4.624 -16.688 1.00 58.23 N
|
| 361 |
+
ATOM 361 O LYS A 42 85.814 -3.845 -10.852 1.00 95.69 O
|
| 362 |
+
ATOM 362 C ILE A 43 85.044 -1.201 -8.835 1.00 97.04 C
|
| 363 |
+
ATOM 363 CA ILE A 43 85.798 -1.166 -10.163 1.00 96.94 C
|
| 364 |
+
ATOM 364 CB ILE A 43 86.127 0.293 -10.553 1.00 96.41 C
|
| 365 |
+
ATOM 365 CD1 ILE A 43 87.252 1.709 -12.368 1.00 88.59 C
|
| 366 |
+
ATOM 366 CG1 ILE A 43 87.062 0.323 -11.767 1.00 92.87 C
|
| 367 |
+
ATOM 367 CG2 ILE A 43 86.745 1.042 -9.368 1.00 92.46 C
|
| 368 |
+
ATOM 368 N ILE A 43 85.009 -1.829 -11.196 1.00 96.87 N
|
| 369 |
+
ATOM 369 O ILE A 43 85.622 -1.523 -7.795 1.00 96.80 O
|
| 370 |
+
ATOM 370 C ILE A 44 82.310 -2.195 -7.473 1.00 96.41 C
|
| 371 |
+
ATOM 371 CA ILE A 44 82.993 -0.844 -7.670 1.00 96.90 C
|
| 372 |
+
ATOM 372 CB ILE A 44 81.941 0.286 -7.722 1.00 96.69 C
|
| 373 |
+
ATOM 373 CD1 ILE A 44 83.712 1.982 -6.977 1.00 93.55 C
|
| 374 |
+
ATOM 374 CG1 ILE A 44 82.620 1.636 -7.980 1.00 95.19 C
|
| 375 |
+
ATOM 375 CG2 ILE A 44 81.124 0.323 -6.427 1.00 95.07 C
|
| 376 |
+
ATOM 376 N ILE A 44 83.805 -0.873 -8.882 1.00 96.94 N
|
| 377 |
+
ATOM 377 O ILE A 44 81.362 -2.528 -8.187 1.00 95.44 O
|
| 378 |
+
ATOM 378 C LYS A 45 81.018 -4.329 -5.366 1.00 94.50 C
|
| 379 |
+
ATOM 379 CA LYS A 45 82.252 -4.302 -6.264 1.00 95.02 C
|
| 380 |
+
ATOM 380 CB LYS A 45 83.358 -5.169 -5.661 1.00 93.44 C
|
| 381 |
+
ATOM 381 CD LYS A 45 84.232 -5.864 -7.918 1.00 81.31 C
|
| 382 |
+
ATOM 382 CE LYS A 45 85.462 -5.998 -8.805 1.00 73.24 C
|
| 383 |
+
ATOM 383 CG LYS A 45 84.589 -5.305 -6.545 1.00 85.69 C
|
| 384 |
+
ATOM 384 N LYS A 45 82.725 -2.935 -6.466 1.00 95.54 N
|
| 385 |
+
ATOM 385 NZ LYS A 45 85.095 -6.335 -10.212 1.00 69.75 N
|
| 386 |
+
ATOM 386 O LYS A 45 80.205 -5.252 -5.447 1.00 92.94 O
|
| 387 |
+
ATOM 387 C GLN A 46 79.039 -1.878 -3.859 1.00 96.30 C
|
| 388 |
+
ATOM 388 CA GLN A 46 79.751 -3.217 -3.691 1.00 95.98 C
|
| 389 |
+
ATOM 389 CB GLN A 46 80.184 -3.403 -2.236 1.00 94.42 C
|
| 390 |
+
ATOM 390 CD GLN A 46 81.135 -4.954 -0.476 1.00 76.48 C
|
| 391 |
+
ATOM 391 CG GLN A 46 80.736 -4.789 -1.931 1.00 82.76 C
|
| 392 |
+
ATOM 392 N GLN A 46 80.900 -3.318 -4.585 1.00 96.02 N
|
| 393 |
+
ATOM 393 NE2 GLN A 46 81.763 -6.081 -0.158 1.00 66.89 N
|
| 394 |
+
ATOM 394 O GLN A 46 79.189 -0.980 -3.027 1.00 95.84 O
|
| 395 |
+
ATOM 395 OE1 GLN A 46 80.882 -4.077 0.354 1.00 74.37 O
|
| 396 |
+
ATOM 396 C PRO A 47 76.498 -0.268 -3.944 1.00 95.95 C
|
| 397 |
+
ATOM 397 CA PRO A 47 77.484 -0.560 -5.073 1.00 96.02 C
|
| 398 |
+
ATOM 398 CB PRO A 47 76.748 -0.798 -6.393 1.00 95.57 C
|
| 399 |
+
ATOM 399 CD PRO A 47 78.103 -2.778 -5.997 1.00 93.00 C
|
| 400 |
+
ATOM 400 CG PRO A 47 77.505 -1.901 -7.060 1.00 94.10 C
|
| 401 |
+
ATOM 401 N PRO A 47 78.224 -1.807 -4.869 1.00 95.91 N
|
| 402 |
+
ATOM 402 O PRO A 47 75.894 -1.192 -3.393 1.00 95.64 O
|
| 403 |
+
ATOM 403 C MET A 48 75.035 2.850 -2.737 1.00 96.88 C
|
| 404 |
+
ATOM 404 CA MET A 48 75.483 1.415 -2.484 1.00 96.80 C
|
| 405 |
+
ATOM 405 CB MET A 48 76.151 1.310 -1.112 1.00 96.54 C
|
| 406 |
+
ATOM 406 CE MET A 48 74.730 -1.368 0.131 1.00 92.50 C
|
| 407 |
+
ATOM 407 CG MET A 48 75.176 1.393 0.052 1.00 95.81 C
|
| 408 |
+
ATOM 408 N MET A 48 76.391 0.959 -3.533 1.00 96.75 N
|
| 409 |
+
ATOM 409 O MET A 48 75.770 3.638 -3.336 1.00 96.72 O
|
| 410 |
+
ATOM 410 SD MET A 48 73.808 0.179 -0.088 1.00 95.26 S
|
| 411 |
+
ATOM 411 C ASP A 49 72.262 4.816 -1.375 1.00 96.98 C
|
| 412 |
+
ATOM 412 CA ASP A 49 73.217 4.487 -2.521 1.00 96.90 C
|
| 413 |
+
ATOM 413 CB ASP A 49 72.485 4.585 -3.861 1.00 96.70 C
|
| 414 |
+
ATOM 414 CG ASP A 49 71.257 3.694 -3.933 1.00 95.85 C
|
| 415 |
+
ATOM 415 N ASP A 49 73.800 3.159 -2.352 1.00 96.88 N
|
| 416 |
+
ATOM 416 O ASP A 49 71.851 3.928 -0.628 1.00 96.85 O
|
| 417 |
+
ATOM 417 OD1 ASP A 49 70.128 4.195 -3.742 1.00 93.49 O
|
| 418 |
+
ATOM 418 OD2 ASP A 49 71.422 2.480 -4.180 1.00 93.13 O
|
| 419 |
+
ATOM 419 C MET A 50 69.669 5.961 -0.250 1.00 97.06 C
|
| 420 |
+
ATOM 420 CA MET A 50 71.081 6.530 -0.154 1.00 97.12 C
|
| 421 |
+
ATOM 421 CB MET A 50 71.026 8.058 -0.116 1.00 96.25 C
|
| 422 |
+
ATOM 422 CE MET A 50 72.047 11.152 -0.784 1.00 65.30 C
|
| 423 |
+
ATOM 423 CG MET A 50 72.234 8.698 0.551 1.00 82.01 C
|
| 424 |
+
ATOM 424 N MET A 50 71.904 6.073 -1.270 1.00 97.23 N
|
| 425 |
+
ATOM 425 O MET A 50 69.046 5.663 0.769 1.00 96.58 O
|
| 426 |
+
ATOM 426 SD MET A 50 71.980 10.482 0.901 1.00 65.54 S
|
| 427 |
+
ATOM 427 C GLY A 51 67.702 3.775 -1.055 1.00 96.33 C
|
| 428 |
+
ATOM 428 CA GLY A 51 67.793 5.189 -1.597 1.00 96.33 C
|
| 429 |
+
ATOM 429 N GLY A 51 69.107 5.785 -1.423 1.00 96.43 N
|
| 430 |
+
ATOM 430 O GLY A 51 66.706 3.406 -0.430 1.00 96.02 O
|
| 431 |
+
ATOM 431 C THR A 52 68.907 1.629 0.696 1.00 96.56 C
|
| 432 |
+
ATOM 432 CA THR A 52 68.838 1.611 -0.828 1.00 96.50 C
|
| 433 |
+
ATOM 433 CB THR A 52 70.066 0.873 -1.392 1.00 96.21 C
|
| 434 |
+
ATOM 434 CG2 THR A 52 70.184 -0.529 -0.804 1.00 94.57 C
|
| 435 |
+
ATOM 435 N THR A 52 68.745 2.967 -1.358 1.00 96.49 N
|
| 436 |
+
ATOM 436 O THR A 52 68.206 0.865 1.364 1.00 96.41 O
|
| 437 |
+
ATOM 437 OG1 THR A 52 69.945 0.775 -2.817 1.00 93.46 O
|
| 438 |
+
ATOM 438 C ILE A 53 68.554 3.013 3.313 1.00 96.89 C
|
| 439 |
+
ATOM 439 CA ILE A 53 69.880 2.596 2.680 1.00 96.98 C
|
| 440 |
+
ATOM 440 CB ILE A 53 70.996 3.590 3.072 1.00 96.95 C
|
| 441 |
+
ATOM 441 CD1 ILE A 53 73.455 4.159 2.632 1.00 96.36 C
|
| 442 |
+
ATOM 442 CG1 ILE A 53 72.346 3.123 2.514 1.00 96.80 C
|
| 443 |
+
ATOM 443 CG2 ILE A 53 71.061 3.758 4.592 1.00 96.81 C
|
| 444 |
+
ATOM 444 N ILE A 53 69.729 2.507 1.232 1.00 96.98 N
|
| 445 |
+
ATOM 445 O ILE A 53 68.134 2.442 4.323 1.00 96.66 O
|
| 446 |
+
ATOM 446 C LYS A 54 65.579 3.393 3.216 1.00 96.25 C
|
| 447 |
+
ATOM 447 CA LYS A 54 66.619 4.510 3.218 1.00 96.43 C
|
| 448 |
+
ATOM 448 CB LYS A 54 66.125 5.690 2.381 1.00 96.02 C
|
| 449 |
+
ATOM 449 CD LYS A 54 64.442 7.535 2.069 1.00 89.88 C
|
| 450 |
+
ATOM 450 CE LYS A 54 63.168 8.180 2.599 1.00 85.53 C
|
| 451 |
+
ATOM 451 CG LYS A 54 64.848 6.329 2.906 1.00 93.43 C
|
| 452 |
+
ATOM 452 N LYS A 54 67.906 4.030 2.719 1.00 96.51 N
|
| 453 |
+
ATOM 453 NZ LYS A 54 61.992 7.267 2.475 1.00 77.27 N
|
| 454 |
+
ATOM 454 O LYS A 54 64.857 3.208 4.199 1.00 95.82 O
|
| 455 |
+
ATOM 455 C ARG A 55 64.827 0.455 3.099 1.00 96.17 C
|
| 456 |
+
ATOM 456 CA ARG A 55 64.515 1.523 2.057 1.00 96.08 C
|
| 457 |
+
ATOM 457 CB ARG A 55 64.538 0.910 0.655 1.00 94.88 C
|
| 458 |
+
ATOM 458 CD ARG A 55 63.414 -0.598 -1.021 1.00 71.13 C
|
| 459 |
+
ATOM 459 CG ARG A 55 63.493 -0.173 0.439 1.00 77.87 C
|
| 460 |
+
ATOM 460 CZ ARG A 55 65.035 -1.214 -2.785 1.00 62.41 C
|
| 461 |
+
ATOM 461 N ARG A 55 65.457 2.634 2.146 1.00 96.23 N
|
| 462 |
+
ATOM 462 NE ARG A 55 64.695 -1.108 -1.503 1.00 67.12 N
|
| 463 |
+
ATOM 463 NH1 ARG A 55 64.190 -0.847 -3.743 1.00 51.79 N
|
| 464 |
+
ATOM 464 NH2 ARG A 55 66.226 -1.691 -3.112 1.00 45.39 N
|
| 465 |
+
ATOM 465 O ARG A 55 63.917 -0.093 3.726 1.00 95.82 O
|
| 466 |
+
ATOM 466 C ARG A 56 66.136 -0.366 5.694 1.00 95.70 C
|
| 467 |
+
ATOM 467 CA ARG A 56 66.513 -0.810 4.284 1.00 95.78 C
|
| 468 |
+
ATOM 468 CB ARG A 56 68.016 -1.092 4.209 1.00 95.44 C
|
| 469 |
+
ATOM 469 CD ARG A 56 69.931 -2.154 2.964 1.00 92.31 C
|
| 470 |
+
ATOM 470 CG ARG A 56 68.424 -1.946 3.019 1.00 94.22 C
|
| 471 |
+
ATOM 471 CZ ARG A 56 71.566 -3.296 1.503 1.00 88.79 C
|
| 472 |
+
ATOM 472 N ARG A 56 66.129 0.193 3.296 1.00 95.76 N
|
| 473 |
+
ATOM 473 NE ARG A 56 70.313 -3.038 1.866 1.00 91.27 N
|
| 474 |
+
ATOM 474 NH1 ARG A 56 72.587 -2.741 2.146 1.00 81.58 N
|
| 475 |
+
ATOM 475 NH2 ARG A 56 71.802 -4.116 0.489 1.00 80.37 N
|
| 476 |
+
ATOM 476 O ARG A 56 65.648 -1.167 6.493 1.00 95.35 O
|
| 477 |
+
ATOM 477 C LEU A 57 64.427 1.333 7.475 1.00 95.30 C
|
| 478 |
+
ATOM 478 CA LEU A 57 65.939 1.424 7.301 1.00 95.61 C
|
| 479 |
+
ATOM 479 CB LEU A 57 66.393 2.880 7.437 1.00 95.47 C
|
| 480 |
+
ATOM 480 CD1 LEU A 57 68.259 4.553 7.523 1.00 94.44 C
|
| 481 |
+
ATOM 481 CD2 LEU A 57 68.150 2.710 9.223 1.00 94.09 C
|
| 482 |
+
ATOM 482 CG LEU A 57 67.868 3.100 7.776 1.00 95.15 C
|
| 483 |
+
ATOM 483 N LEU A 57 66.347 0.881 6.010 1.00 95.64 N
|
| 484 |
+
ATOM 484 O LEU A 57 63.942 0.930 8.534 1.00 94.75 O
|
| 485 |
+
ATOM 485 C GLU A 58 61.609 0.280 6.635 1.00 94.46 C
|
| 486 |
+
ATOM 486 CA GLU A 58 62.178 1.689 6.500 1.00 94.77 C
|
| 487 |
+
ATOM 487 CB GLU A 58 61.608 2.370 5.253 1.00 94.28 C
|
| 488 |
+
ATOM 488 CD GLU A 58 61.433 4.509 3.893 1.00 90.41 C
|
| 489 |
+
ATOM 489 CG GLU A 58 61.836 3.874 5.215 1.00 92.52 C
|
| 490 |
+
ATOM 490 N GLU A 58 63.638 1.667 6.450 1.00 94.92 N
|
| 491 |
+
ATOM 491 O GLU A 58 60.511 0.096 7.163 1.00 93.73 O
|
| 492 |
+
ATOM 492 OE1 GLU A 58 61.183 3.768 2.915 1.00 88.21 O
|
| 493 |
+
ATOM 493 OE2 GLU A 58 61.366 5.756 3.835 1.00 87.91 O
|
| 494 |
+
ATOM 494 C ASN A 59 62.552 -2.879 7.379 1.00 93.98 C
|
| 495 |
+
ATOM 495 CA ASN A 59 61.914 -2.078 6.247 1.00 94.12 C
|
| 496 |
+
ATOM 496 CB ASN A 59 62.168 -2.763 4.903 1.00 93.32 C
|
| 497 |
+
ATOM 497 CG ASN A 59 61.265 -2.243 3.802 1.00 89.56 C
|
| 498 |
+
ATOM 498 N ASN A 59 62.403 -0.704 6.221 1.00 94.37 N
|
| 499 |
+
ATOM 499 ND2 ASN A 59 61.838 -2.000 2.630 1.00 81.86 N
|
| 500 |
+
ATOM 500 O ASN A 59 62.473 -4.108 7.396 1.00 93.12 O
|
| 501 |
+
ATOM 501 OD1 ASN A 59 60.061 -2.060 4.004 1.00 83.22 O
|
| 502 |
+
ATOM 502 C ASN A 60 64.790 -3.960 9.060 1.00 93.44 C
|
| 503 |
+
ATOM 503 CA ASN A 60 63.820 -2.854 9.467 1.00 93.66 C
|
| 504 |
+
ATOM 504 CB ASN A 60 62.759 -3.403 10.422 1.00 92.42 C
|
| 505 |
+
ATOM 505 CG ASN A 60 61.866 -2.317 10.989 1.00 87.41 C
|
| 506 |
+
ATOM 506 N ASN A 60 63.191 -2.239 8.302 1.00 93.68 N
|
| 507 |
+
ATOM 507 ND2 ASN A 60 60.571 -2.599 11.075 1.00 78.45 N
|
| 508 |
+
ATOM 508 O ASN A 60 64.819 -5.024 9.680 1.00 92.26 O
|
| 509 |
+
ATOM 509 OD1 ASN A 60 62.335 -1.234 11.348 1.00 79.99 O
|
| 510 |
+
ATOM 510 C TYR A 61 67.750 -4.765 8.310 1.00 94.24 C
|
| 511 |
+
ATOM 511 CA TYR A 61 66.533 -4.615 7.405 1.00 94.41 C
|
| 512 |
+
ATOM 512 CB TYR A 61 66.971 -4.148 6.013 1.00 94.01 C
|
| 513 |
+
ATOM 513 CD1 TYR A 61 67.761 -6.195 4.762 1.00 90.39 C
|
| 514 |
+
ATOM 514 CD2 TYR A 61 69.394 -4.602 5.472 1.00 90.27 C
|
| 515 |
+
ATOM 515 CE1 TYR A 61 68.762 -6.982 4.200 1.00 89.50 C
|
| 516 |
+
ATOM 516 CE2 TYR A 61 70.403 -5.381 4.914 1.00 90.04 C
|
| 517 |
+
ATOM 517 CG TYR A 61 68.061 -4.997 5.404 1.00 92.92 C
|
| 518 |
+
ATOM 518 CZ TYR A 61 70.078 -6.567 4.282 1.00 88.71 C
|
| 519 |
+
ATOM 519 N TYR A 61 65.569 -3.682 7.978 1.00 94.40 N
|
| 520 |
+
ATOM 520 O TYR A 61 68.300 -5.862 8.444 1.00 93.57 O
|
| 521 |
+
ATOM 521 OH TYR A 61 71.073 -7.341 3.728 1.00 81.63 O
|
| 522 |
+
ATOM 522 C TYR A 62 69.216 -4.345 11.102 1.00 94.25 C
|
| 523 |
+
ATOM 523 CA TYR A 62 69.466 -3.780 9.708 1.00 94.80 C
|
| 524 |
+
ATOM 524 CB TYR A 62 70.038 -2.364 9.814 1.00 94.84 C
|
| 525 |
+
ATOM 525 CD1 TYR A 62 71.470 -2.382 7.733 1.00 94.77 C
|
| 526 |
+
ATOM 526 CD2 TYR A 62 69.866 -0.630 7.989 1.00 94.43 C
|
| 527 |
+
ATOM 527 CE1 TYR A 62 71.869 -1.848 6.512 1.00 94.07 C
|
| 528 |
+
ATOM 528 CE2 TYR A 62 70.257 -0.088 6.768 1.00 93.96 C
|
| 529 |
+
ATOM 529 CG TYR A 62 70.466 -1.782 8.488 1.00 95.08 C
|
| 530 |
+
ATOM 530 CZ TYR A 62 71.257 -0.703 6.039 1.00 94.01 C
|
| 531 |
+
ATOM 531 N TYR A 62 68.240 -3.781 8.918 1.00 94.68 N
|
| 532 |
+
ATOM 532 O TYR A 62 68.228 -3.996 11.751 1.00 93.45 O
|
| 533 |
+
ATOM 533 OH TYR A 62 71.648 -0.170 4.830 1.00 91.12 O
|
| 534 |
+
ATOM 534 C TRP A 63 70.788 -4.785 13.833 1.00 93.10 C
|
| 535 |
+
ATOM 535 CA TRP A 63 70.139 -5.746 12.843 1.00 93.21 C
|
| 536 |
+
ATOM 536 CB TRP A 63 70.821 -7.114 12.918 1.00 91.19 C
|
| 537 |
+
ATOM 537 CD1 TRP A 63 71.739 -7.837 15.204 1.00 66.32 C
|
| 538 |
+
ATOM 538 CD2 TRP A 63 69.611 -8.426 14.833 1.00 67.21 C
|
| 539 |
+
ATOM 539 CE2 TRP A 63 69.989 -8.881 16.116 1.00 63.24 C
|
| 540 |
+
ATOM 540 CE3 TRP A 63 68.309 -8.681 14.380 1.00 60.84 C
|
| 541 |
+
ATOM 541 CG TRP A 63 70.744 -7.760 14.269 1.00 77.64 C
|
| 542 |
+
ATOM 542 CH2 TRP A 63 67.844 -9.814 16.481 1.00 63.44 C
|
| 543 |
+
ATOM 543 CZ2 TRP A 63 69.112 -9.579 16.949 1.00 72.74 C
|
| 544 |
+
ATOM 544 CZ3 TRP A 63 67.438 -9.375 15.212 1.00 61.39 C
|
| 545 |
+
ATOM 545 N TRP A 63 70.200 -5.217 11.484 1.00 93.39 N
|
| 546 |
+
ATOM 546 NE1 TRP A 63 71.291 -8.510 16.317 1.00 73.48 N
|
| 547 |
+
ATOM 547 O TRP A 63 70.345 -4.667 14.977 1.00 91.79 O
|
| 548 |
+
ATOM 548 C ALA A 64 72.895 -1.832 13.532 1.00 94.27 C
|
| 549 |
+
ATOM 549 CA ALA A 64 72.561 -3.107 14.301 1.00 93.73 C
|
| 550 |
+
ATOM 550 CB ALA A 64 73.840 -3.769 14.809 1.00 92.71 C
|
| 551 |
+
ATOM 551 N ALA A 64 71.802 -4.038 13.469 1.00 93.57 N
|
| 552 |
+
ATOM 552 O ALA A 64 72.974 -1.844 12.301 1.00 94.07 O
|
| 553 |
+
ATOM 553 C ALA A 65 74.772 0.382 12.933 1.00 95.27 C
|
| 554 |
+
ATOM 554 CA ALA A 65 73.472 0.491 13.725 1.00 95.23 C
|
| 555 |
+
ATOM 555 CB ALA A 65 73.604 1.549 14.817 1.00 94.68 C
|
| 556 |
+
ATOM 556 N ALA A 65 73.102 -0.797 14.305 1.00 95.02 N
|
| 557 |
+
ATOM 557 O ALA A 65 74.950 1.067 11.923 1.00 94.99 O
|
| 558 |
+
ATOM 558 C SER A 66 76.805 -1.089 11.280 1.00 95.23 C
|
| 559 |
+
ATOM 559 CA SER A 66 76.969 -0.634 12.726 1.00 95.14 C
|
| 560 |
+
ATOM 560 CB SER A 66 77.836 -1.636 13.489 1.00 94.47 C
|
| 561 |
+
ATOM 561 N SER A 66 75.674 -0.475 13.380 1.00 95.13 N
|
| 562 |
+
ATOM 562 O SER A 66 77.571 -0.681 10.404 1.00 94.95 O
|
| 563 |
+
ATOM 563 OG SER A 66 77.191 -2.894 13.579 1.00 87.71 O
|
| 564 |
+
ATOM 564 C GLU A 67 75.116 -1.216 8.740 1.00 95.65 C
|
| 565 |
+
ATOM 565 CA GLU A 67 75.560 -2.378 9.624 1.00 95.39 C
|
| 566 |
+
ATOM 566 CB GLU A 67 74.498 -3.481 9.615 1.00 94.55 C
|
| 567 |
+
ATOM 567 CD GLU A 67 73.829 -5.806 10.390 1.00 81.88 C
|
| 568 |
+
ATOM 568 CG GLU A 67 74.915 -4.742 10.356 1.00 88.08 C
|
| 569 |
+
ATOM 569 N GLU A 67 75.825 -1.932 10.989 1.00 95.40 N
|
| 570 |
+
ATOM 570 O GLU A 67 75.591 -1.071 7.611 1.00 95.43 O
|
| 571 |
+
ATOM 571 OE1 GLU A 67 72.673 -5.503 10.017 1.00 78.39 O
|
| 572 |
+
ATOM 572 OE2 GLU A 67 74.135 -6.950 10.793 1.00 75.43 O
|
| 573 |
+
ATOM 573 C CYS A 68 74.844 1.695 8.301 1.00 96.55 C
|
| 574 |
+
ATOM 574 CA CYS A 68 73.720 0.694 8.544 1.00 96.50 C
|
| 575 |
+
ATOM 575 CB CYS A 68 72.580 1.369 9.306 1.00 96.24 C
|
| 576 |
+
ATOM 576 N CYS A 68 74.208 -0.469 9.278 1.00 96.43 N
|
| 577 |
+
ATOM 577 O CYS A 68 74.994 2.208 7.191 1.00 96.36 O
|
| 578 |
+
ATOM 578 SG CYS A 68 71.906 2.823 8.472 1.00 95.67 S
|
| 579 |
+
ATOM 579 C MET A 69 77.804 2.427 8.155 1.00 96.95 C
|
| 580 |
+
ATOM 580 CA MET A 69 76.781 2.928 9.169 1.00 96.93 C
|
| 581 |
+
ATOM 581 CB MET A 69 77.456 3.168 10.519 1.00 96.47 C
|
| 582 |
+
ATOM 582 CE MET A 69 77.728 2.874 13.806 1.00 79.01 C
|
| 583 |
+
ATOM 583 CG MET A 69 76.615 3.981 11.490 1.00 92.26 C
|
| 584 |
+
ATOM 584 N MET A 69 75.678 1.982 9.306 1.00 96.99 N
|
| 585 |
+
ATOM 585 O MET A 69 78.409 3.221 7.433 1.00 96.70 O
|
| 586 |
+
ATOM 586 SD MET A 69 77.552 4.482 12.985 1.00 84.29 S
|
| 587 |
+
ATOM 587 C GLN A 70 78.328 0.824 5.635 1.00 97.19 C
|
| 588 |
+
ATOM 588 CA GLN A 70 78.845 0.552 7.044 1.00 97.02 C
|
| 589 |
+
ATOM 589 CB GLN A 70 79.000 -0.954 7.264 1.00 95.99 C
|
| 590 |
+
ATOM 590 CD GLN A 70 81.409 -1.176 6.519 1.00 68.49 C
|
| 591 |
+
ATOM 591 CG GLN A 70 79.975 -1.618 6.303 1.00 75.46 C
|
| 592 |
+
ATOM 592 N GLN A 70 77.960 1.130 8.050 1.00 97.15 N
|
| 593 |
+
ATOM 593 NE2 GLN A 70 82.217 -1.243 5.467 1.00 53.58 N
|
| 594 |
+
ATOM 594 O GLN A 70 79.109 1.109 4.724 1.00 96.99 O
|
| 595 |
+
ATOM 595 OE1 GLN A 70 81.788 -0.773 7.625 1.00 62.05 O
|
| 596 |
+
ATOM 596 C ASP A 71 76.677 2.509 3.735 1.00 97.11 C
|
| 597 |
+
ATOM 597 CA ASP A 71 76.440 1.052 4.126 1.00 97.01 C
|
| 598 |
+
ATOM 598 CB ASP A 71 74.942 0.743 4.116 1.00 96.78 C
|
| 599 |
+
ATOM 599 CG ASP A 71 74.643 -0.733 3.925 1.00 95.86 C
|
| 600 |
+
ATOM 600 N ASP A 71 77.015 0.760 5.435 1.00 97.00 N
|
| 601 |
+
ATOM 601 O ASP A 71 77.005 2.803 2.584 1.00 96.99 O
|
| 602 |
+
ATOM 602 OD1 ASP A 71 75.585 -1.524 3.708 1.00 93.19 O
|
| 603 |
+
ATOM 603 OD2 ASP A 71 73.452 -1.109 3.987 1.00 92.93 O
|
| 604 |
+
ATOM 604 C PHE A 72 78.375 4.959 4.023 1.00 97.50 C
|
| 605 |
+
ATOM 605 CA PHE A 72 76.908 4.825 4.412 1.00 97.48 C
|
| 606 |
+
ATOM 606 CB PHE A 72 76.603 5.709 5.624 1.00 97.38 C
|
| 607 |
+
ATOM 607 CD1 PHE A 72 74.656 7.110 4.862 1.00 95.80 C
|
| 608 |
+
ATOM 608 CD2 PHE A 72 74.315 5.566 6.656 1.00 95.54 C
|
| 609 |
+
ATOM 609 CE1 PHE A 72 73.324 7.509 4.944 1.00 94.55 C
|
| 610 |
+
ATOM 610 CE2 PHE A 72 72.982 5.959 6.744 1.00 94.26 C
|
| 611 |
+
ATOM 611 CG PHE A 72 75.163 6.137 5.715 1.00 96.86 C
|
| 612 |
+
ATOM 612 CZ PHE A 72 72.489 6.931 5.887 1.00 93.71 C
|
| 613 |
+
ATOM 613 N PHE A 72 76.572 3.434 4.694 1.00 97.54 N
|
| 614 |
+
ATOM 614 O PHE A 72 78.705 5.641 3.051 1.00 97.31 O
|
| 615 |
+
ATOM 615 C ASN A 73 80.983 3.800 3.082 1.00 97.42 C
|
| 616 |
+
ATOM 616 CA ASN A 73 80.669 4.379 4.457 1.00 97.36 C
|
| 617 |
+
ATOM 617 CB ASN A 73 81.465 3.645 5.537 1.00 96.77 C
|
| 618 |
+
ATOM 618 CG ASN A 73 81.495 4.396 6.854 1.00 85.37 C
|
| 619 |
+
ATOM 619 N ASN A 73 79.239 4.326 4.748 1.00 97.47 N
|
| 620 |
+
ATOM 620 ND2 ASN A 73 81.712 3.673 7.946 1.00 63.20 N
|
| 621 |
+
ATOM 621 O ASN A 73 81.816 4.339 2.351 1.00 97.23 O
|
| 622 |
+
ATOM 622 OD1 ASN A 73 81.325 5.618 6.889 1.00 66.13 O
|
| 623 |
+
ATOM 623 C THR A 74 80.130 3.041 0.354 1.00 97.25 C
|
| 624 |
+
ATOM 624 CA THR A 74 80.509 2.071 1.470 1.00 97.18 C
|
| 625 |
+
ATOM 625 CB THR A 74 79.685 0.778 1.332 1.00 96.89 C
|
| 626 |
+
ATOM 626 CG2 THR A 74 79.804 0.196 -0.072 1.00 95.11 C
|
| 627 |
+
ATOM 627 N THR A 74 80.314 2.686 2.778 1.00 97.21 N
|
| 628 |
+
ATOM 628 O THR A 74 80.850 3.165 -0.639 1.00 97.13 O
|
| 629 |
+
ATOM 629 OG1 THR A 74 80.160 -0.187 2.279 1.00 93.12 O
|
| 630 |
+
ATOM 630 C MET A 75 79.621 5.817 -0.666 1.00 97.31 C
|
| 631 |
+
ATOM 631 CA MET A 75 78.591 4.714 -0.443 1.00 97.26 C
|
| 632 |
+
ATOM 632 CB MET A 75 77.257 5.324 -0.009 1.00 97.04 C
|
| 633 |
+
ATOM 633 CE MET A 75 76.140 8.292 1.006 1.00 89.05 C
|
| 634 |
+
ATOM 634 CG MET A 75 76.731 6.387 -0.959 1.00 95.72 C
|
| 635 |
+
ATOM 635 N MET A 75 79.064 3.754 0.550 1.00 97.29 N
|
| 636 |
+
ATOM 636 O MET A 75 79.977 6.116 -1.807 1.00 97.11 O
|
| 637 |
+
ATOM 637 SD MET A 75 75.302 7.304 -0.265 1.00 94.23 S
|
| 638 |
+
ATOM 638 C PHE A 76 82.401 6.955 -0.323 1.00 96.95 C
|
| 639 |
+
ATOM 639 CA PHE A 76 81.101 7.484 0.272 1.00 97.03 C
|
| 640 |
+
ATOM 640 CB PHE A 76 81.373 8.129 1.635 1.00 96.88 C
|
| 641 |
+
ATOM 641 CD1 PHE A 76 79.640 9.940 1.412 1.00 95.54 C
|
| 642 |
+
ATOM 642 CD2 PHE A 76 79.698 8.663 3.433 1.00 95.28 C
|
| 643 |
+
ATOM 643 CE1 PHE A 76 78.567 10.680 1.905 1.00 94.29 C
|
| 644 |
+
ATOM 644 CE2 PHE A 76 78.627 9.398 3.931 1.00 94.09 C
|
| 645 |
+
ATOM 645 CG PHE A 76 80.214 8.927 2.170 1.00 96.44 C
|
| 646 |
+
ATOM 646 CZ PHE A 76 78.064 10.407 3.167 1.00 93.54 C
|
| 647 |
+
ATOM 647 N PHE A 76 80.116 6.417 0.396 1.00 97.05 N
|
| 648 |
+
ATOM 648 O PHE A 76 82.982 7.579 -1.213 1.00 96.69 O
|
| 649 |
+
ATOM 649 C THR A 77 84.034 4.865 -1.813 1.00 96.93 C
|
| 650 |
+
ATOM 650 CA THR A 77 84.109 5.175 -0.320 1.00 96.89 C
|
| 651 |
+
ATOM 651 CB THR A 77 84.443 3.890 0.458 1.00 96.30 C
|
| 652 |
+
ATOM 652 CG2 THR A 77 85.719 3.244 -0.069 1.00 86.42 C
|
| 653 |
+
ATOM 653 N THR A 77 82.861 5.768 0.148 1.00 96.99 N
|
| 654 |
+
ATOM 654 O THR A 77 84.984 5.125 -2.555 1.00 96.70 O
|
| 655 |
+
ATOM 655 OG1 THR A 77 84.618 4.208 1.844 1.00 82.12 O
|
| 656 |
+
ATOM 656 C ASN A 78 82.966 5.355 -4.528 1.00 96.97 C
|
| 657 |
+
ATOM 657 CA ASN A 78 82.768 4.081 -3.711 1.00 96.97 C
|
| 658 |
+
ATOM 658 CB ASN A 78 81.387 3.481 -3.990 1.00 96.78 C
|
| 659 |
+
ATOM 659 CG ASN A 78 81.254 2.060 -3.480 1.00 95.99 C
|
| 660 |
+
ATOM 660 N ASN A 78 82.939 4.329 -2.283 1.00 96.96 N
|
| 661 |
+
ATOM 661 ND2 ASN A 78 80.019 1.589 -3.355 1.00 94.39 N
|
| 662 |
+
ATOM 662 O ASN A 78 83.589 5.324 -5.592 1.00 96.76 O
|
| 663 |
+
ATOM 663 OD1 ASN A 78 82.252 1.392 -3.199 1.00 93.75 O
|
| 664 |
+
ATOM 664 C CYS A 79 84.034 8.099 -4.784 1.00 96.63 C
|
| 665 |
+
ATOM 665 CA CYS A 79 82.563 7.708 -4.690 1.00 96.76 C
|
| 666 |
+
ATOM 666 CB CYS A 79 81.778 8.808 -3.978 1.00 96.53 C
|
| 667 |
+
ATOM 667 N CYS A 79 82.405 6.434 -3.997 1.00 96.81 N
|
| 668 |
+
ATOM 668 O CYS A 79 84.506 8.505 -5.847 1.00 96.20 O
|
| 669 |
+
ATOM 669 SG CYS A 79 81.971 10.441 -4.724 1.00 95.87 S
|
| 670 |
+
ATOM 670 C TYR A 80 87.017 7.390 -4.591 1.00 96.48 C
|
| 671 |
+
ATOM 671 CA TYR A 80 86.159 8.297 -3.716 1.00 96.73 C
|
| 672 |
+
ATOM 672 CB TYR A 80 86.668 8.262 -2.271 1.00 96.55 C
|
| 673 |
+
ATOM 673 CD1 TYR A 80 85.401 10.399 -1.819 1.00 95.10 C
|
| 674 |
+
ATOM 674 CD2 TYR A 80 85.777 8.899 0.001 1.00 94.83 C
|
| 675 |
+
ATOM 675 CE1 TYR A 80 84.727 11.271 -0.971 1.00 93.93 C
|
| 676 |
+
ATOM 676 CE2 TYR A 80 85.105 9.764 0.859 1.00 93.78 C
|
| 677 |
+
ATOM 677 CG TYR A 80 85.936 9.204 -1.347 1.00 96.07 C
|
| 678 |
+
ATOM 678 CZ TYR A 80 84.584 10.945 0.365 1.00 93.24 C
|
| 679 |
+
ATOM 679 N TYR A 80 84.755 7.903 -3.773 1.00 96.79 N
|
| 680 |
+
ATOM 680 O TYR A 80 88.008 7.836 -5.173 1.00 95.99 O
|
| 681 |
+
ATOM 681 OH TYR A 80 83.917 11.804 1.210 1.00 92.30 O
|
| 682 |
+
ATOM 682 C ILE A 81 87.222 5.490 -6.936 1.00 96.58 C
|
| 683 |
+
ATOM 683 CA ILE A 81 87.420 5.208 -5.449 1.00 96.72 C
|
| 684 |
+
ATOM 684 CB ILE A 81 87.007 3.755 -5.120 1.00 96.30 C
|
| 685 |
+
ATOM 685 CD1 ILE A 81 86.883 2.064 -3.198 1.00 87.13 C
|
| 686 |
+
ATOM 686 CG1 ILE A 81 87.465 3.376 -3.707 1.00 91.91 C
|
| 687 |
+
ATOM 687 CG2 ILE A 81 87.576 2.784 -6.158 1.00 91.30 C
|
| 688 |
+
ATOM 688 N ILE A 81 86.661 6.170 -4.658 1.00 96.86 N
|
| 689 |
+
ATOM 689 O ILE A 81 88.180 5.460 -7.712 1.00 96.10 O
|
| 690 |
+
ATOM 690 C TYR A 82 86.088 7.232 -9.343 1.00 96.63 C
|
| 691 |
+
ATOM 691 CA TYR A 82 85.778 5.862 -8.753 1.00 96.73 C
|
| 692 |
+
ATOM 692 CB TYR A 82 84.306 5.512 -8.991 1.00 96.45 C
|
| 693 |
+
ATOM 693 CD1 TYR A 82 83.323 6.422 -11.133 1.00 94.17 C
|
| 694 |
+
ATOM 694 CD2 TYR A 82 84.214 4.205 -11.147 1.00 93.95 C
|
| 695 |
+
ATOM 695 CE1 TYR A 82 82.985 6.301 -12.477 1.00 93.05 C
|
| 696 |
+
ATOM 696 CE2 TYR A 82 83.880 4.073 -12.491 1.00 92.94 C
|
| 697 |
+
ATOM 697 CG TYR A 82 83.942 5.377 -10.449 1.00 95.68 C
|
| 698 |
+
ATOM 698 CZ TYR A 82 83.266 5.125 -13.145 1.00 92.32 C
|
| 699 |
+
ATOM 699 N TYR A 82 86.090 5.824 -7.328 1.00 96.73 N
|
| 700 |
+
ATOM 700 O TYR A 82 86.416 7.346 -10.526 1.00 96.15 O
|
| 701 |
+
ATOM 701 OH TYR A 82 82.933 5.000 -14.476 1.00 91.09 O
|
| 702 |
+
ATOM 702 C ASN A 83 87.440 10.278 -8.724 1.00 96.26 C
|
| 703 |
+
ATOM 703 CA ASN A 83 86.096 9.658 -9.097 1.00 96.40 C
|
| 704 |
+
ATOM 704 CB ASN A 83 84.948 10.522 -8.571 1.00 95.99 C
|
| 705 |
+
ATOM 705 CG ASN A 83 83.586 9.999 -8.983 1.00 94.35 C
|
| 706 |
+
ATOM 706 N ASN A 83 85.979 8.292 -8.599 1.00 96.41 N
|
| 707 |
+
ATOM 707 ND2 ASN A 83 82.897 9.342 -8.057 1.00 92.08 N
|
| 708 |
+
ATOM 708 O ASN A 83 88.080 9.849 -7.763 1.00 95.76 O
|
| 709 |
+
ATOM 709 OD1 ASN A 83 83.158 10.183 -10.125 1.00 91.92 O
|
| 710 |
+
ATOM 710 C LYS A 84 88.697 12.962 -7.973 1.00 96.27 C
|
| 711 |
+
ATOM 711 CA LYS A 84 88.975 12.035 -9.153 1.00 96.24 C
|
| 712 |
+
ATOM 712 CB LYS A 84 89.444 12.849 -10.360 1.00 95.09 C
|
| 713 |
+
ATOM 713 CD LYS A 84 90.248 12.870 -12.745 1.00 79.12 C
|
| 714 |
+
ATOM 714 CE LYS A 84 90.532 12.029 -13.982 1.00 70.75 C
|
| 715 |
+
ATOM 715 CG LYS A 84 89.841 12.003 -11.560 1.00 84.94 C
|
| 716 |
+
ATOM 716 N LYS A 84 87.793 11.248 -9.493 1.00 96.42 N
|
| 717 |
+
ATOM 717 NZ LYS A 84 90.883 12.879 -15.160 1.00 65.94 N
|
| 718 |
+
ATOM 718 O LYS A 84 87.575 13.444 -7.806 1.00 95.80 O
|
| 719 |
+
ATOM 719 C PRO A 85 89.063 15.479 -6.487 1.00 95.11 C
|
| 720 |
+
ATOM 720 CA PRO A 85 89.578 14.093 -6.104 1.00 95.89 C
|
| 721 |
+
ATOM 721 CB PRO A 85 90.991 14.176 -5.522 1.00 95.06 C
|
| 722 |
+
ATOM 722 CD PRO A 85 91.130 12.493 -7.272 1.00 91.82 C
|
| 723 |
+
ATOM 723 CG PRO A 85 91.643 12.891 -5.918 1.00 92.97 C
|
| 724 |
+
ATOM 724 N PRO A 85 89.740 13.211 -7.261 1.00 96.00 N
|
| 725 |
+
ATOM 725 O PRO A 85 88.453 16.165 -5.663 1.00 93.87 O
|
| 726 |
+
ATOM 726 C THR A 86 87.438 17.266 -8.742 1.00 94.97 C
|
| 727 |
+
ATOM 727 CA THR A 86 88.852 17.257 -8.170 1.00 95.39 C
|
| 728 |
+
ATOM 728 CB THR A 86 89.836 17.809 -9.219 1.00 94.03 C
|
| 729 |
+
ATOM 729 CG2 THR A 86 91.241 17.942 -8.639 1.00 86.36 C
|
| 730 |
+
ATOM 730 N THR A 86 89.230 15.913 -7.746 1.00 95.79 N
|
| 731 |
+
ATOM 731 O THR A 86 86.905 18.325 -9.079 1.00 93.78 O
|
| 732 |
+
ATOM 732 OG1 THR A 86 89.877 16.919 -10.342 1.00 86.88 O
|
| 733 |
+
ATOM 733 C ASP A 87 84.483 16.697 -8.429 1.00 95.85 C
|
| 734 |
+
ATOM 734 CA ASP A 87 85.496 16.070 -9.383 1.00 95.63 C
|
| 735 |
+
ATOM 735 CB ASP A 87 85.106 14.623 -9.690 1.00 95.07 C
|
| 736 |
+
ATOM 736 CG ASP A 87 85.873 14.038 -10.863 1.00 92.76 C
|
| 737 |
+
ATOM 737 N ASP A 87 86.845 16.131 -8.829 1.00 95.47 N
|
| 738 |
+
ATOM 738 O ASP A 87 84.598 16.553 -7.210 1.00 95.58 O
|
| 739 |
+
ATOM 739 OD1 ASP A 87 86.457 14.808 -11.655 1.00 91.09 O
|
| 740 |
+
ATOM 740 OD2 ASP A 87 85.890 12.795 -10.998 1.00 90.03 O
|
| 741 |
+
ATOM 741 C ASP A 88 81.740 17.028 -7.317 1.00 95.67 C
|
| 742 |
+
ATOM 742 CA ASP A 88 82.427 18.042 -8.228 1.00 95.24 C
|
| 743 |
+
ATOM 743 CB ASP A 88 81.397 18.716 -9.136 1.00 93.98 C
|
| 744 |
+
ATOM 744 CG ASP A 88 81.909 20.001 -9.764 1.00 86.37 C
|
| 745 |
+
ATOM 745 N ASP A 88 83.474 17.407 -9.023 1.00 95.15 N
|
| 746 |
+
ATOM 746 O ASP A 88 81.415 17.338 -6.167 1.00 95.42 O
|
| 747 |
+
ATOM 747 OD1 ASP A 88 82.968 20.508 -9.335 1.00 79.72 O
|
| 748 |
+
ATOM 748 OD2 ASP A 88 81.247 20.511 -10.692 1.00 84.04 O
|
| 749 |
+
ATOM 749 C ILE A 89 81.597 14.445 -5.778 1.00 96.55 C
|
| 750 |
+
ATOM 750 CA ILE A 89 80.799 14.838 -7.021 1.00 96.26 C
|
| 751 |
+
ATOM 751 CB ILE A 89 80.493 13.589 -7.878 1.00 95.72 C
|
| 752 |
+
ATOM 752 CD1 ILE A 89 78.845 11.634 -8.037 1.00 88.04 C
|
| 753 |
+
ATOM 753 CG1 ILE A 89 79.523 12.660 -7.139 1.00 92.17 C
|
| 754 |
+
ATOM 754 CG2 ILE A 89 81.787 12.853 -8.241 1.00 92.12 C
|
| 755 |
+
ATOM 755 N ILE A 89 81.536 15.840 -7.782 1.00 96.09 N
|
| 756 |
+
ATOM 756 O ILE A 89 81.018 14.090 -4.750 1.00 96.39 O
|
| 757 |
+
ATOM 757 C VAL A 90 83.535 15.284 -3.546 1.00 96.80 C
|
| 758 |
+
ATOM 758 CA VAL A 90 83.725 14.203 -4.609 1.00 96.85 C
|
| 759 |
+
ATOM 759 CB VAL A 90 85.219 14.081 -4.982 1.00 96.51 C
|
| 760 |
+
ATOM 760 CG1 VAL A 90 86.088 14.030 -3.726 1.00 94.67 C
|
| 761 |
+
ATOM 761 CG2 VAL A 90 85.453 12.842 -5.846 1.00 94.64 C
|
| 762 |
+
ATOM 762 N VAL A 90 82.904 14.510 -5.776 1.00 96.88 N
|
| 763 |
+
ATOM 763 O VAL A 90 83.426 14.980 -2.356 1.00 96.54 O
|
| 764 |
+
ATOM 764 C LEU A 91 81.825 17.458 -2.451 1.00 96.09 C
|
| 765 |
+
ATOM 765 CA LEU A 91 83.199 17.621 -3.092 1.00 95.96 C
|
| 766 |
+
ATOM 766 CB LEU A 91 83.284 18.971 -3.809 1.00 94.78 C
|
| 767 |
+
ATOM 767 CD1 LEU A 91 84.571 20.664 -5.139 1.00 68.23 C
|
| 768 |
+
ATOM 768 CD2 LEU A 91 85.620 19.588 -3.130 1.00 67.85 C
|
| 769 |
+
ATOM 769 CG LEU A 91 84.669 19.391 -4.304 1.00 81.89 C
|
| 770 |
+
ATOM 770 N LEU A 91 83.473 16.531 -4.022 1.00 96.12 N
|
| 771 |
+
ATOM 771 O LEU A 91 81.662 17.699 -1.253 1.00 95.72 O
|
| 772 |
+
ATOM 772 C MET A 92 79.544 15.671 -1.622 1.00 96.62 C
|
| 773 |
+
ATOM 773 CA MET A 92 79.532 16.793 -2.655 1.00 96.57 C
|
| 774 |
+
ATOM 774 CB MET A 92 78.575 16.441 -3.796 1.00 96.17 C
|
| 775 |
+
ATOM 775 CE MET A 92 75.761 16.864 -5.564 1.00 86.40 C
|
| 776 |
+
ATOM 776 CG MET A 92 78.352 17.579 -4.780 1.00 93.95 C
|
| 777 |
+
ATOM 777 N MET A 92 80.876 17.041 -3.170 1.00 96.48 N
|
| 778 |
+
ATOM 778 O MET A 92 78.941 15.799 -0.554 1.00 96.43 O
|
| 779 |
+
ATOM 779 SD MET A 92 77.423 17.047 -6.270 1.00 92.73 S
|
| 780 |
+
ATOM 780 C ALA A 93 81.015 13.882 0.277 1.00 97.01 C
|
| 781 |
+
ATOM 781 CA ALA A 93 80.346 13.453 -1.025 1.00 97.01 C
|
| 782 |
+
ATOM 782 CB ALA A 93 81.126 12.310 -1.669 1.00 96.77 C
|
| 783 |
+
ATOM 783 N ALA A 93 80.231 14.576 -1.952 1.00 97.02 N
|
| 784 |
+
ATOM 784 O ALA A 93 80.594 13.476 1.363 1.00 96.79 O
|
| 785 |
+
ATOM 785 C GLN A 94 81.824 15.982 2.243 1.00 96.67 C
|
| 786 |
+
ATOM 786 CA GLN A 94 82.743 15.162 1.341 1.00 96.77 C
|
| 787 |
+
ATOM 787 CB GLN A 94 83.967 15.989 0.946 1.00 96.37 C
|
| 788 |
+
ATOM 788 CD GLN A 94 86.219 16.023 -0.209 1.00 90.01 C
|
| 789 |
+
ATOM 789 CG GLN A 94 85.102 15.165 0.356 1.00 93.67 C
|
| 790 |
+
ATOM 790 N GLN A 94 82.034 14.696 0.154 1.00 96.85 N
|
| 791 |
+
ATOM 791 NE2 GLN A 94 87.414 15.451 -0.305 1.00 87.78 N
|
| 792 |
+
ATOM 792 O GLN A 94 81.873 15.853 3.468 1.00 96.35 O
|
| 793 |
+
ATOM 793 OE1 GLN A 94 86.008 17.189 -0.557 1.00 88.68 O
|
| 794 |
+
ATOM 794 C THR A 95 79.070 16.704 3.114 1.00 96.52 C
|
| 795 |
+
ATOM 795 CA THR A 95 80.082 17.597 2.403 1.00 96.43 C
|
| 796 |
+
ATOM 796 CB THR A 95 79.339 18.600 1.501 1.00 95.97 C
|
| 797 |
+
ATOM 797 CG2 THR A 95 78.333 19.420 2.301 1.00 92.07 C
|
| 798 |
+
ATOM 798 N THR A 95 81.029 16.797 1.636 1.00 96.50 N
|
| 799 |
+
ATOM 799 O THR A 95 78.806 16.882 4.306 1.00 96.32 O
|
| 800 |
+
ATOM 800 OG1 THR A 95 80.289 19.487 0.898 1.00 90.26 O
|
| 801 |
+
ATOM 801 C LEU A 96 78.191 14.009 4.111 1.00 97.09 C
|
| 802 |
+
ATOM 802 CA LEU A 96 77.552 14.857 3.016 1.00 97.09 C
|
| 803 |
+
ATOM 803 CB LEU A 96 76.942 13.950 1.944 1.00 96.93 C
|
| 804 |
+
ATOM 804 CD1 LEU A 96 75.591 13.629 -0.144 1.00 94.34 C
|
| 805 |
+
ATOM 805 CD2 LEU A 96 74.826 15.259 1.604 1.00 93.99 C
|
| 806 |
+
ATOM 806 CG LEU A 96 76.034 14.630 0.917 1.00 96.20 C
|
| 807 |
+
ATOM 807 N LEU A 96 78.529 15.764 2.424 1.00 97.10 N
|
| 808 |
+
ATOM 808 O LEU A 96 77.573 13.760 5.149 1.00 96.92 O
|
| 809 |
+
ATOM 809 C GLU A 97 80.338 13.516 6.133 1.00 97.21 C
|
| 810 |
+
ATOM 810 CA GLU A 97 80.078 12.720 4.858 1.00 97.32 C
|
| 811 |
+
ATOM 811 CB GLU A 97 81.396 12.184 4.294 1.00 97.03 C
|
| 812 |
+
ATOM 812 CD GLU A 97 83.348 10.587 4.601 1.00 93.18 C
|
| 813 |
+
ATOM 813 CG GLU A 97 82.127 11.237 5.234 1.00 95.54 C
|
| 814 |
+
ATOM 814 N GLU A 97 79.385 13.531 3.861 1.00 97.40 N
|
| 815 |
+
ATOM 815 O GLU A 97 80.257 12.974 7.237 1.00 96.89 O
|
| 816 |
+
ATOM 816 OE1 GLU A 97 83.944 11.187 3.678 1.00 91.18 O
|
| 817 |
+
ATOM 817 OE2 GLU A 97 83.711 9.470 5.032 1.00 91.51 O
|
| 818 |
+
ATOM 818 C LYS A 98 79.589 15.750 7.945 1.00 96.93 C
|
| 819 |
+
ATOM 819 CA LYS A 98 80.882 15.643 7.140 1.00 96.91 C
|
| 820 |
+
ATOM 820 CB LYS A 98 81.351 17.035 6.715 1.00 96.07 C
|
| 821 |
+
ATOM 821 CD LYS A 98 82.199 19.307 7.391 1.00 71.93 C
|
| 822 |
+
ATOM 822 CE LYS A 98 82.463 20.258 8.551 1.00 63.55 C
|
| 823 |
+
ATOM 823 CG LYS A 98 81.690 17.957 7.878 1.00 80.13 C
|
| 824 |
+
ATOM 824 N LYS A 98 80.704 14.783 5.973 1.00 97.06 N
|
| 825 |
+
ATOM 825 NZ LYS A 98 82.965 21.582 8.079 1.00 57.67 N
|
| 826 |
+
ATOM 826 O LYS A 98 79.609 15.672 9.175 1.00 96.64 O
|
| 827 |
+
ATOM 827 C ILE A 99 76.894 14.674 8.639 1.00 96.66 C
|
| 828 |
+
ATOM 828 CA ILE A 99 77.186 16.001 7.945 1.00 96.64 C
|
| 829 |
+
ATOM 829 CB ILE A 99 76.060 16.340 6.942 1.00 96.30 C
|
| 830 |
+
ATOM 830 CD1 ILE A 99 75.364 18.077 5.190 1.00 89.67 C
|
| 831 |
+
ATOM 831 CG1 ILE A 99 76.244 17.760 6.392 1.00 94.20 C
|
| 832 |
+
ATOM 832 CG2 ILE A 99 74.685 16.182 7.599 1.00 93.95 C
|
| 833 |
+
ATOM 833 N ILE A 99 78.485 15.938 7.285 1.00 96.64 N
|
| 834 |
+
ATOM 834 O ILE A 99 76.443 14.652 9.787 1.00 96.47 O
|
| 835 |
+
ATOM 835 C PHE A 100 77.768 12.062 9.791 1.00 97.09 C
|
| 836 |
+
ATOM 836 CA PHE A 100 76.991 12.233 8.491 1.00 97.11 C
|
| 837 |
+
ATOM 837 CB PHE A 100 77.433 11.174 7.474 1.00 97.03 C
|
| 838 |
+
ATOM 838 CD1 PHE A 100 76.317 9.058 8.254 1.00 96.00 C
|
| 839 |
+
ATOM 839 CD2 PHE A 100 78.703 9.187 8.341 1.00 95.77 C
|
| 840 |
+
ATOM 840 CE1 PHE A 100 76.363 7.767 8.772 1.00 95.10 C
|
| 841 |
+
ATOM 841 CE2 PHE A 100 78.757 7.896 8.860 1.00 95.11 C
|
| 842 |
+
ATOM 842 CG PHE A 100 77.485 9.780 8.034 1.00 96.65 C
|
| 843 |
+
ATOM 843 CZ PHE A 100 77.586 7.188 9.075 1.00 94.44 C
|
| 844 |
+
ATOM 844 N PHE A 100 77.178 13.573 7.949 1.00 97.13 N
|
| 845 |
+
ATOM 845 O PHE A 100 77.205 11.647 10.807 1.00 96.85 O
|
| 846 |
+
ATOM 846 C LEU A 101 79.431 13.155 12.075 1.00 96.80 C
|
| 847 |
+
ATOM 847 CA LEU A 101 79.883 12.260 10.926 1.00 96.92 C
|
| 848 |
+
ATOM 848 CB LEU A 101 81.339 12.566 10.567 1.00 96.52 C
|
| 849 |
+
ATOM 849 CD1 LEU A 101 83.404 12.102 9.223 1.00 88.78 C
|
| 850 |
+
ATOM 850 CD2 LEU A 101 82.110 10.201 10.227 1.00 87.78 C
|
| 851 |
+
ATOM 851 CG LEU A 101 82.019 11.590 9.605 1.00 94.06 C
|
| 852 |
+
ATOM 852 N LEU A 101 79.022 12.435 9.761 1.00 97.05 N
|
| 853 |
+
ATOM 853 O LEU A 101 79.462 12.743 13.237 1.00 96.41 O
|
| 854 |
+
ATOM 854 C GLN A 102 77.231 14.744 13.453 1.00 96.34 C
|
| 855 |
+
ATOM 855 CA GLN A 102 78.471 15.300 12.758 1.00 96.30 C
|
| 856 |
+
ATOM 856 CB GLN A 102 78.160 16.666 12.145 1.00 95.24 C
|
| 857 |
+
ATOM 857 CD GLN A 102 79.067 18.746 11.022 1.00 72.26 C
|
| 858 |
+
ATOM 858 CG GLN A 102 79.399 17.467 11.767 1.00 80.25 C
|
| 859 |
+
ATOM 859 N GLN A 102 78.959 14.379 11.737 1.00 96.49 N
|
| 860 |
+
ATOM 860 NE2 GLN A 102 80.072 19.588 10.812 1.00 58.88 N
|
| 861 |
+
ATOM 861 O GLN A 102 77.130 14.786 14.681 1.00 95.92 O
|
| 862 |
+
ATOM 862 OE1 GLN A 102 77.915 18.975 10.637 1.00 68.49 O
|
| 863 |
+
ATOM 863 C LYS A 103 75.339 12.434 14.027 1.00 96.16 C
|
| 864 |
+
ATOM 864 CA LYS A 103 75.073 13.713 13.240 1.00 96.21 C
|
| 865 |
+
ATOM 865 CB LYS A 103 74.037 13.450 12.147 1.00 95.75 C
|
| 866 |
+
ATOM 866 CD LYS A 103 72.781 15.617 12.397 1.00 89.88 C
|
| 867 |
+
ATOM 867 CE LYS A 103 72.298 16.881 11.698 1.00 84.53 C
|
| 868 |
+
ATOM 868 CG LYS A 103 73.545 14.707 11.444 1.00 93.33 C
|
| 869 |
+
ATOM 869 N LYS A 103 76.305 14.241 12.662 1.00 96.30 N
|
| 870 |
+
ATOM 870 NZ LYS A 103 71.786 17.892 12.671 1.00 78.08 N
|
| 871 |
+
ATOM 871 O LYS A 103 74.797 12.246 15.119 1.00 95.76 O
|
| 872 |
+
ATOM 872 C VAL A 104 77.196 10.596 15.544 1.00 95.88 C
|
| 873 |
+
ATOM 873 CA VAL A 104 76.529 10.317 14.200 1.00 96.17 C
|
| 874 |
+
ATOM 874 CB VAL A 104 77.443 9.430 13.325 1.00 95.59 C
|
| 875 |
+
ATOM 875 CG1 VAL A 104 78.071 8.314 14.157 1.00 88.97 C
|
| 876 |
+
ATOM 876 CG2 VAL A 104 76.657 8.849 12.151 1.00 89.02 C
|
| 877 |
+
ATOM 877 N VAL A 104 76.209 11.576 13.536 1.00 96.31 N
|
| 878 |
+
ATOM 878 O VAL A 104 77.029 9.833 16.498 1.00 95.15 O
|
| 879 |
+
ATOM 879 C ALA A 105 77.619 12.306 18.014 1.00 95.59 C
|
| 880 |
+
ATOM 880 CA ALA A 105 78.617 12.006 16.899 1.00 95.80 C
|
| 881 |
+
ATOM 881 CB ALA A 105 79.533 13.207 16.673 1.00 95.04 C
|
| 882 |
+
ATOM 882 N ALA A 105 77.930 11.651 15.661 1.00 95.96 N
|
| 883 |
+
ATOM 883 O ALA A 105 77.934 12.145 19.196 1.00 94.83 O
|
| 884 |
+
ATOM 884 C SER A 106 74.471 11.911 18.893 1.00 95.01 C
|
| 885 |
+
ATOM 885 CA SER A 106 75.416 13.082 18.639 1.00 95.13 C
|
| 886 |
+
ATOM 886 CB SER A 106 74.616 14.301 18.178 1.00 94.18 C
|
| 887 |
+
ATOM 887 N SER A 106 76.434 12.735 17.653 1.00 95.36 N
|
| 888 |
+
ATOM 888 O SER A 106 73.483 12.050 19.617 1.00 94.17 O
|
| 889 |
+
ATOM 889 OG SER A 106 75.457 15.435 18.050 1.00 82.83 O
|
| 890 |
+
ATOM 890 C MET A 107 73.981 8.965 19.836 1.00 95.08 C
|
| 891 |
+
ATOM 891 CA MET A 107 73.854 9.571 18.443 1.00 95.44 C
|
| 892 |
+
ATOM 892 CB MET A 107 74.223 8.532 17.384 1.00 94.79 C
|
| 893 |
+
ATOM 893 CE MET A 107 75.258 5.664 16.219 1.00 86.09 C
|
| 894 |
+
ATOM 894 CG MET A 107 73.317 7.312 17.381 1.00 92.36 C
|
| 895 |
+
ATOM 895 N MET A 107 74.696 10.757 18.313 1.00 95.48 N
|
| 896 |
+
ATOM 896 O MET A 107 75.051 9.013 20.445 1.00 94.22 O
|
| 897 |
+
ATOM 897 SD MET A 107 73.570 6.251 15.905 1.00 92.11 S
|
| 898 |
+
ATOM 898 C PRO A 108 74.101 6.728 21.715 1.00 94.50 C
|
| 899 |
+
ATOM 899 CA PRO A 108 72.932 7.709 21.693 1.00 94.53 C
|
| 900 |
+
ATOM 900 CB PRO A 108 71.599 6.971 21.843 1.00 93.53 C
|
| 901 |
+
ATOM 901 CD PRO A 108 71.390 8.287 19.808 1.00 88.43 C
|
| 902 |
+
ATOM 902 CG PRO A 108 70.641 7.736 20.987 1.00 90.13 C
|
| 903 |
+
ATOM 903 N PRO A 108 72.793 8.395 20.406 1.00 94.52 N
|
| 904 |
+
ATOM 904 O PRO A 108 74.298 5.973 20.758 1.00 93.95 O
|
| 905 |
+
ATOM 905 C GLN A 109 75.685 4.515 23.044 1.00 92.81 C
|
| 906 |
+
ATOM 906 CA GLN A 109 76.016 5.998 22.896 1.00 93.37 C
|
| 907 |
+
ATOM 907 CB GLN A 109 76.872 6.466 24.074 1.00 90.23 C
|
| 908 |
+
ATOM 908 CD GLN A 109 78.745 8.019 24.772 1.00 70.07 C
|
| 909 |
+
ATOM 909 CG GLN A 109 77.574 7.795 23.835 1.00 74.51 C
|
| 910 |
+
ATOM 910 N GLN A 109 74.800 6.800 22.795 1.00 94.19 N
|
| 911 |
+
ATOM 911 NE2 GLN A 109 79.641 8.924 24.397 1.00 57.15 N
|
| 912 |
+
ATOM 912 O GLN A 109 76.372 3.662 22.480 1.00 90.81 O
|
| 913 |
+
ATOM 913 OE1 GLN A 109 78.843 7.382 25.826 1.00 64.84 O
|
| 914 |
+
ATOM 914 C GLU A 110 73.113 2.415 23.022 1.00 94.11 C
|
| 915 |
+
ATOM 915 CA GLU A 110 74.246 2.802 23.968 1.00 93.65 C
|
| 916 |
+
ATOM 916 CB GLU A 110 73.831 2.548 25.419 1.00 91.72 C
|
| 917 |
+
ATOM 917 CD GLU A 110 74.579 2.297 27.834 1.00 72.26 C
|
| 918 |
+
ATOM 918 CG GLU A 110 74.968 2.696 26.420 1.00 77.71 C
|
| 919 |
+
ATOM 919 N GLU A 110 74.634 4.197 23.784 1.00 93.84 N
|
| 920 |
+
ATOM 920 O GLU A 110 72.128 3.145 22.894 1.00 93.58 O
|
| 921 |
+
ATOM 921 OE1 GLU A 110 73.409 1.908 28.055 1.00 67.28 O
|
| 922 |
+
ATOM 922 OE2 GLU A 110 75.449 2.375 28.729 1.00 64.56 O
|
| 923 |
+
ATOM 923 C GLU A 111 71.309 -0.088 22.297 1.00 92.82 C
|
| 924 |
+
ATOM 924 CA GLU A 111 72.308 0.761 21.516 1.00 93.44 C
|
| 925 |
+
ATOM 925 CB GLU A 111 72.908 -0.055 20.368 1.00 92.89 C
|
| 926 |
+
ATOM 926 CD GLU A 111 72.540 -0.911 18.005 1.00 89.87 C
|
| 927 |
+
ATOM 927 CG GLU A 111 71.896 -0.460 19.306 1.00 91.78 C
|
| 928 |
+
ATOM 928 N GLU A 111 73.361 1.273 22.388 1.00 93.23 N
|
| 929 |
+
ATOM 929 O GLU A 111 71.695 -1.041 22.977 1.00 91.56 O
|
| 930 |
+
ATOM 930 OE1 GLU A 111 73.743 -1.258 18.012 1.00 89.30 O
|
| 931 |
+
ATOM 931 OE2 GLU A 111 71.837 -0.920 16.971 1.00 90.01 O
|
| 932 |
+
ATOM 932 C GLN A 112 67.815 -0.731 22.003 1.00 93.46 C
|
| 933 |
+
ATOM 933 CA GLN A 112 68.995 -0.429 22.922 1.00 93.28 C
|
| 934 |
+
ATOM 934 CB GLN A 112 68.537 0.437 24.097 1.00 91.89 C
|
| 935 |
+
ATOM 935 CD GLN A 112 69.188 1.682 26.203 1.00 75.75 C
|
| 936 |
+
ATOM 936 CG GLN A 112 69.637 0.730 25.109 1.00 81.85 C
|
| 937 |
+
ATOM 937 N GLN A 112 70.075 0.226 22.192 1.00 93.35 N
|
| 938 |
+
ATOM 938 NE2 GLN A 112 70.056 1.911 27.182 1.00 64.31 N
|
| 939 |
+
ATOM 939 O GLN A 112 67.443 0.096 21.169 1.00 92.84 O
|
| 940 |
+
ATOM 940 OE1 GLN A 112 68.070 2.206 26.169 1.00 71.77 O
|
| 941 |
+
ATOM 941 C GLU A 113 64.784 -1.465 21.926 1.00 92.21 C
|
| 942 |
+
ATOM 942 CA GLU A 113 66.004 -2.266 21.482 1.00 92.10 C
|
| 943 |
+
ATOM 943 CB GLU A 113 65.727 -3.765 21.620 1.00 90.03 C
|
| 944 |
+
ATOM 944 CD GLU A 113 64.557 -5.802 20.654 1.00 74.89 C
|
| 945 |
+
ATOM 945 CG GLU A 113 64.668 -4.286 20.660 1.00 79.40 C
|
| 946 |
+
ATOM 946 N GLU A 113 67.190 -1.891 22.248 1.00 92.21 N
|
| 947 |
+
ATOM 947 O GLU A 113 64.602 -1.209 23.118 1.00 91.22 O
|
| 948 |
+
ATOM 948 OE1 GLU A 113 65.435 -6.477 21.236 1.00 69.87 O
|
| 949 |
+
ATOM 949 OE2 GLU A 113 63.585 -6.319 20.059 1.00 67.07 O
|
| 950 |
+
ATOM 950 C LEU A 114 61.467 -1.365 21.190 1.00 86.02 C
|
| 951 |
+
ATOM 951 CA LEU A 114 62.675 -0.433 21.216 1.00 88.54 C
|
| 952 |
+
ATOM 952 CB LEU A 114 62.477 0.705 20.211 1.00 87.25 C
|
| 953 |
+
ATOM 953 CD1 LEU A 114 63.278 2.794 19.080 1.00 84.29 C
|
| 954 |
+
ATOM 954 CD2 LEU A 114 63.668 2.472 21.538 1.00 84.34 C
|
| 955 |
+
ATOM 955 CG LEU A 114 63.564 1.781 20.183 1.00 86.59 C
|
| 956 |
+
ATOM 956 N LEU A 114 63.902 -1.165 20.924 1.00 88.99 N
|
| 957 |
+
ATOM 957 O LEU A 114 61.426 -2.313 20.402 1.00 82.32 O
|
| 958 |
+
TER 958 LEU A 114
|
| 959 |
+
END
|
6mo8/6mo8_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
6mo8/6mo8_rdkit_ligand.pdb
ADDED
|
@@ -0,0 +1,67 @@
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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 |
+
COMPND 6mo8_ligand
|
| 2 |
+
HETATM 1 C1 UNL 1 0.300 -0.661 -0.226 1.00 0.00 C
|
| 3 |
+
HETATM 2 C2 UNL 1 1.409 1.361 0.352 1.00 0.00 C
|
| 4 |
+
HETATM 3 C3 UNL 1 0.183 1.945 0.663 1.00 0.00 C
|
| 5 |
+
HETATM 4 C4 UNL 1 -0.960 1.206 0.521 1.00 0.00 C
|
| 6 |
+
HETATM 5 C5 UNL 1 -0.919 -0.103 0.076 1.00 0.00 C
|
| 7 |
+
HETATM 6 C6 UNL 1 1.493 0.059 -0.095 1.00 0.00 C
|
| 8 |
+
HETATM 7 C7 UNL 1 2.764 -0.569 -0.425 1.00 0.00 C
|
| 9 |
+
HETATM 8 C8 UNL 1 3.617 -1.283 0.384 1.00 0.00 C
|
| 10 |
+
HETATM 9 O1 UNL 1 4.653 -1.663 -0.351 1.00 0.00 O
|
| 11 |
+
HETATM 10 N1 UNL 1 4.534 -1.247 -1.575 1.00 0.00 N
|
| 12 |
+
HETATM 11 C9 UNL 1 3.365 -0.558 -1.663 1.00 0.00 C
|
| 13 |
+
HETATM 12 C10 UNL 1 2.854 0.079 -2.887 1.00 0.00 C
|
| 14 |
+
HETATM 13 C11 UNL 1 3.366 -1.550 1.828 1.00 0.00 C
|
| 15 |
+
HETATM 14 N2 UNL 1 0.129 3.222 1.099 1.00 0.00 N
|
| 16 |
+
HETATM 15 C12 UNL 1 -1.038 3.804 1.404 1.00 0.00 C
|
| 17 |
+
HETATM 16 C13 UNL 1 -2.197 3.075 1.266 1.00 0.00 C
|
| 18 |
+
HETATM 17 C14 UNL 1 -2.188 1.768 0.825 1.00 0.00 C
|
| 19 |
+
HETATM 18 C15 UNL 1 -2.174 -0.845 -0.057 1.00 0.00 C
|
| 20 |
+
HETATM 19 C16 UNL 1 -2.828 -1.624 0.862 1.00 0.00 C
|
| 21 |
+
HETATM 20 O2 UNL 1 -3.901 -2.076 0.286 1.00 0.00 O
|
| 22 |
+
HETATM 21 N3 UNL 1 -3.988 -1.640 -0.953 1.00 0.00 N
|
| 23 |
+
HETATM 22 C17 UNL 1 -2.919 -0.857 -1.218 1.00 0.00 C
|
| 24 |
+
HETATM 23 C18 UNL 1 -2.611 -0.157 -2.493 1.00 0.00 C
|
| 25 |
+
HETATM 24 C19 UNL 1 -2.314 -1.846 2.244 1.00 0.00 C
|
| 26 |
+
HETATM 25 H1 UNL 1 0.336 -1.685 -0.575 1.00 0.00 H
|
| 27 |
+
HETATM 26 H2 UNL 1 2.309 1.934 0.461 1.00 0.00 H
|
| 28 |
+
HETATM 27 H3 UNL 1 3.602 0.861 -3.186 1.00 0.00 H
|
| 29 |
+
HETATM 28 H4 UNL 1 1.861 0.526 -2.715 1.00 0.00 H
|
| 30 |
+
HETATM 29 H5 UNL 1 2.825 -0.705 -3.683 1.00 0.00 H
|
| 31 |
+
HETATM 30 H6 UNL 1 2.540 -2.289 1.935 1.00 0.00 H
|
| 32 |
+
HETATM 31 H7 UNL 1 3.103 -0.617 2.366 1.00 0.00 H
|
| 33 |
+
HETATM 32 H8 UNL 1 4.303 -1.972 2.244 1.00 0.00 H
|
| 34 |
+
HETATM 33 H9 UNL 1 -1.037 4.833 1.751 1.00 0.00 H
|
| 35 |
+
HETATM 34 H10 UNL 1 -3.166 3.537 1.513 1.00 0.00 H
|
| 36 |
+
HETATM 35 H11 UNL 1 -3.085 1.178 0.710 1.00 0.00 H
|
| 37 |
+
HETATM 36 H12 UNL 1 -3.546 -0.149 -3.121 1.00 0.00 H
|
| 38 |
+
HETATM 37 H13 UNL 1 -2.360 0.914 -2.335 1.00 0.00 H
|
| 39 |
+
HETATM 38 H14 UNL 1 -1.763 -0.617 -3.030 1.00 0.00 H
|
| 40 |
+
HETATM 39 H15 UNL 1 -2.175 -0.858 2.765 1.00 0.00 H
|
| 41 |
+
HETATM 40 H16 UNL 1 -1.313 -2.316 2.231 1.00 0.00 H
|
| 42 |
+
HETATM 41 H17 UNL 1 -3.066 -2.416 2.803 1.00 0.00 H
|
| 43 |
+
CONECT 1 5 5 6 25
|
| 44 |
+
CONECT 2 3 6 6 26
|
| 45 |
+
CONECT 3 4 4 14
|
| 46 |
+
CONECT 4 5 17
|
| 47 |
+
CONECT 5 18
|
| 48 |
+
CONECT 6 7
|
| 49 |
+
CONECT 7 8 8 11
|
| 50 |
+
CONECT 8 9 13
|
| 51 |
+
CONECT 9 10
|
| 52 |
+
CONECT 10 11 11
|
| 53 |
+
CONECT 11 12
|
| 54 |
+
CONECT 12 27 28 29
|
| 55 |
+
CONECT 13 30 31 32
|
| 56 |
+
CONECT 14 15 15
|
| 57 |
+
CONECT 15 16 33
|
| 58 |
+
CONECT 16 17 17 34
|
| 59 |
+
CONECT 17 35
|
| 60 |
+
CONECT 18 19 19 22
|
| 61 |
+
CONECT 19 20 24
|
| 62 |
+
CONECT 20 21
|
| 63 |
+
CONECT 21 22 22
|
| 64 |
+
CONECT 22 23
|
| 65 |
+
CONECT 23 36 37 38
|
| 66 |
+
CONECT 24 39 40 41
|
| 67 |
+
END
|
6mo9/6mo9_ligand.mol2
ADDED
|
@@ -0,0 +1,113 @@
|
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|
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|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Aug 2 16:14:58 2021
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
6mo9_ligand
|
| 7 |
+
47 50 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 C01 112.0630 8.0580 14.9460 C.ar 1 JVY 0.0385
|
| 14 |
+
2 C02 112.8700 8.4900 13.9000 C.ar 1 JVY -0.0460
|
| 15 |
+
3 C03 112.9800 7.7600 12.7150 C.ar 1 JVY -0.0316
|
| 16 |
+
4 C04 112.2740 6.5710 12.5570 C.ar 1 JVY -0.0297
|
| 17 |
+
5 C05 111.4540 6.1070 13.5950 C.ar 1 JVY 0.1206
|
| 18 |
+
6 C06 111.3390 6.8420 14.8150 C.ar 1 JVY 0.0288
|
| 19 |
+
7 C07 113.8210 8.2390 11.6430 C.2 1 JVY 0.0248
|
| 20 |
+
8 S08 110.6060 4.5580 13.3160 S.o2 1 JVY 0.0704
|
| 21 |
+
9 N09 108.9540 4.9050 13.4720 N.am 1 JVY -0.2441
|
| 22 |
+
10 O10 110.9770 3.7030 14.4170 O.2 1 JVY -0.1499
|
| 23 |
+
11 O11 110.8790 4.0990 11.9720 O.2 1 JVY -0.1499
|
| 24 |
+
12 C12 114.7390 7.4750 10.9540 C.2 1 JVY 0.1492
|
| 25 |
+
13 O13 115.3400 8.2570 10.0080 O.3 1 JVY -0.1717
|
| 26 |
+
14 N14 114.8250 9.5440 10.0630 N.2 1 JVY -0.1661
|
| 27 |
+
15 C15 113.9130 9.5230 11.0500 C.2 1 JVY 0.0250
|
| 28 |
+
16 C16 113.1540 10.7390 11.4080 C.3 1 JVY -0.0266
|
| 29 |
+
17 C17 115.1710 6.0680 11.0330 C.3 1 JVY 0.0143
|
| 30 |
+
18 C18 108.2570 5.7870 12.5190 C.3 1 JVY 0.0379
|
| 31 |
+
19 C19 106.8650 5.2140 12.2310 C.3 1 JVY -0.0333
|
| 32 |
+
20 C20 105.9070 6.4090 12.2930 C.3 1 JVY -0.0513
|
| 33 |
+
21 C21 106.7850 7.6480 12.4260 C.3 1 JVY -0.0513
|
| 34 |
+
22 C22 107.9900 7.1300 13.1950 C.3 1 JVY -0.0333
|
| 35 |
+
23 N23 112.0230 8.8360 16.0440 N.ar 1 JVY -0.3012
|
| 36 |
+
24 C24 111.2550 8.4510 17.0870 C.ar 1 JVY 0.0067
|
| 37 |
+
25 C25 110.5050 7.2930 17.0830 C.ar 1 JVY -0.0346
|
| 38 |
+
26 C26 110.5460 6.4900 15.9420 C.ar 1 JVY -0.0359
|
| 39 |
+
27 H1 113.4263 9.4142 14.0067 H 1 JVY 0.0540
|
| 40 |
+
28 H2 112.3578 6.0063 11.6355 H 1 JVY 0.0630
|
| 41 |
+
29 H3 108.4400 4.5015 14.2290 H 1 JVY 0.1676
|
| 42 |
+
30 H4 113.4618 11.5689 10.7549 H 1 JVY 0.0380
|
| 43 |
+
31 H5 113.3573 11.0028 12.4564 H 1 JVY 0.0380
|
| 44 |
+
32 H6 112.0779 10.5508 11.2792 H 1 JVY 0.0380
|
| 45 |
+
33 H7 115.9461 5.8794 10.2756 H 1 JVY 0.0474
|
| 46 |
+
34 H8 114.3098 5.4091 10.8483 H 1 JVY 0.0474
|
| 47 |
+
35 H9 115.5796 5.8655 12.0340 H 1 JVY 0.0474
|
| 48 |
+
36 H10 108.8445 5.9065 11.5967 H 1 JVY 0.0511
|
| 49 |
+
37 H11 106.5937 4.4646 12.9892 H 1 JVY 0.0283
|
| 50 |
+
38 H12 106.8387 4.7521 11.2330 H 1 JVY 0.0283
|
| 51 |
+
39 H13 105.2398 6.3188 13.1629 H 1 JVY 0.0266
|
| 52 |
+
40 H14 105.3055 6.4643 11.3737 H 1 JVY 0.0266
|
| 53 |
+
41 H15 106.2684 8.4406 12.9871 H 1 JVY 0.0266
|
| 54 |
+
42 H16 107.0809 8.0312 11.4383 H 1 JVY 0.0266
|
| 55 |
+
43 H17 108.8506 7.8069 13.0894 H 1 JVY 0.0283
|
| 56 |
+
44 H18 107.7552 6.9991 14.2616 H 1 JVY 0.0283
|
| 57 |
+
45 H19 111.2268 9.0816 17.9683 H 1 JVY 0.0855
|
| 58 |
+
46 H20 109.9021 7.0152 17.9400 H 1 JVY 0.0669
|
| 59 |
+
47 H21 109.9606 5.5781 15.9142 H 1 JVY 0.0764
|
| 60 |
+
@<TRIPOS>BOND
|
| 61 |
+
1 1 2 ar
|
| 62 |
+
2 1 6 ar
|
| 63 |
+
3 1 23 ar
|
| 64 |
+
4 2 3 ar
|
| 65 |
+
5 3 4 ar
|
| 66 |
+
6 3 7 1
|
| 67 |
+
7 4 5 ar
|
| 68 |
+
8 5 6 ar
|
| 69 |
+
9 5 8 1
|
| 70 |
+
10 6 26 ar
|
| 71 |
+
11 7 12 2
|
| 72 |
+
12 7 15 1
|
| 73 |
+
13 8 9 am
|
| 74 |
+
14 8 10 2
|
| 75 |
+
15 8 11 2
|
| 76 |
+
16 9 18 1
|
| 77 |
+
17 12 13 1
|
| 78 |
+
18 12 17 1
|
| 79 |
+
19 13 14 1
|
| 80 |
+
20 14 15 2
|
| 81 |
+
21 15 16 1
|
| 82 |
+
22 18 19 1
|
| 83 |
+
23 18 22 1
|
| 84 |
+
24 19 20 1
|
| 85 |
+
25 20 21 1
|
| 86 |
+
26 21 22 1
|
| 87 |
+
27 23 24 ar
|
| 88 |
+
28 24 25 ar
|
| 89 |
+
29 25 26 ar
|
| 90 |
+
30 2 27 1
|
| 91 |
+
31 4 28 1
|
| 92 |
+
32 9 29 1
|
| 93 |
+
33 16 30 1
|
| 94 |
+
34 16 31 1
|
| 95 |
+
35 16 32 1
|
| 96 |
+
36 17 33 1
|
| 97 |
+
37 17 34 1
|
| 98 |
+
38 17 35 1
|
| 99 |
+
39 18 36 1
|
| 100 |
+
40 19 37 1
|
| 101 |
+
41 19 38 1
|
| 102 |
+
42 20 39 1
|
| 103 |
+
43 20 40 1
|
| 104 |
+
44 21 41 1
|
| 105 |
+
45 21 42 1
|
| 106 |
+
46 22 43 1
|
| 107 |
+
47 22 44 1
|
| 108 |
+
48 24 45 1
|
| 109 |
+
49 25 46 1
|
| 110 |
+
50 26 47 1
|
| 111 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 112 |
+
1 JVY 1
|
| 113 |
+
|
6mo9/6mo9_ligand.sdf
ADDED
|
@@ -0,0 +1,103 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
6mo9_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
47 50 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
112.0630 8.0580 14.9460 C 0 0 0 0 0
|
| 6 |
+
112.8700 8.4900 13.9000 C 0 0 0 0 0
|
| 7 |
+
112.9800 7.7600 12.7150 C 0 0 0 0 0
|
| 8 |
+
112.2740 6.5710 12.5570 C 0 0 0 0 0
|
| 9 |
+
111.4540 6.1070 13.5950 C 0 0 0 0 0
|
| 10 |
+
111.3390 6.8420 14.8150 C 0 0 0 0 0
|
| 11 |
+
113.8210 8.2390 11.6430 C 0 0 0 0 0
|
| 12 |
+
110.6060 4.5580 13.3160 S 0 0 0 0 0
|
| 13 |
+
108.9540 4.9050 13.4720 N 0 0 0 0 0
|
| 14 |
+
110.9770 3.7030 14.4170 O 0 0 0 0 0
|
| 15 |
+
110.8790 4.0990 11.9720 O 0 0 0 0 0
|
| 16 |
+
114.7390 7.4750 10.9540 C 0 0 0 0 0
|
| 17 |
+
115.3400 8.2570 10.0080 O 0 0 0 0 0
|
| 18 |
+
114.8250 9.5440 10.0630 N 0 0 0 0 0
|
| 19 |
+
113.9130 9.5230 11.0500 C 0 0 0 0 0
|
| 20 |
+
113.1540 10.7390 11.4080 C 0 0 0 0 0
|
| 21 |
+
115.1710 6.0680 11.0330 C 0 0 0 0 0
|
| 22 |
+
108.2570 5.7870 12.5190 C 0 0 0 0 0
|
| 23 |
+
106.8650 5.2140 12.2310 C 0 0 0 0 0
|
| 24 |
+
105.9070 6.4090 12.2930 C 0 0 0 0 0
|
| 25 |
+
106.7850 7.6480 12.4260 C 0 0 0 0 0
|
| 26 |
+
107.9900 7.1300 13.1950 C 0 0 0 0 0
|
| 27 |
+
112.0230 8.8360 16.0440 N 0 0 0 0 0
|
| 28 |
+
111.2550 8.4510 17.0870 C 0 0 0 0 0
|
| 29 |
+
110.5050 7.2930 17.0830 C 0 0 0 0 0
|
| 30 |
+
110.5460 6.4900 15.9420 C 0 0 0 0 0
|
| 31 |
+
113.4294 9.4193 14.0073 H 0 0 0 0 0
|
| 32 |
+
112.3583 6.0032 11.6304 H 0 0 0 0 0
|
| 33 |
+
108.4298 4.4934 14.2441 H 0 0 0 0 0
|
| 34 |
+
112.0880 10.5512 11.2800 H 0 0 0 0 0
|
| 35 |
+
113.3562 10.9992 12.4470 H 0 0 0 0 0
|
| 36 |
+
113.4598 11.5605 10.7602 H 0 0 0 0 0
|
| 37 |
+
115.5756 5.8687 12.0253 H 0 0 0 0 0
|
| 38 |
+
114.3168 5.4162 10.8499 H 0 0 0 0 0
|
| 39 |
+
115.9389 5.8823 10.2821 H 0 0 0 0 0
|
| 40 |
+
108.8658 5.8797 11.6196 H 0 0 0 0 0
|
| 41 |
+
106.5922 4.4464 12.9552 H 0 0 0 0 0
|
| 42 |
+
106.8290 4.7243 11.2579 H 0 0 0 0 0
|
| 43 |
+
105.2206 6.3203 13.1351 H 0 0 0 0 0
|
| 44 |
+
105.2843 6.4615 11.3999 H 0 0 0 0 0
|
| 45 |
+
106.2814 8.4710 12.9331 H 0 0 0 0 0
|
| 46 |
+
107.0526 8.0823 11.4627 H 0 0 0 0 0
|
| 47 |
+
108.8446 7.8056 13.1576 H 0 0 0 0 0
|
| 48 |
+
107.8087 7.0417 14.2662 H 0 0 0 0 0
|
| 49 |
+
111.2267 9.0851 17.9731 H 0 0 0 0 0
|
| 50 |
+
109.8988 7.0136 17.9447 H 0 0 0 0 0
|
| 51 |
+
109.9574 5.5730 15.9141 H 0 0 0 0 0
|
| 52 |
+
1 2 4 0 0 0
|
| 53 |
+
1 6 4 0 0 0
|
| 54 |
+
1 23 4 0 0 0
|
| 55 |
+
2 3 4 0 0 0
|
| 56 |
+
3 4 4 0 0 0
|
| 57 |
+
3 7 1 0 0 0
|
| 58 |
+
4 5 4 0 0 0
|
| 59 |
+
5 6 4 0 0 0
|
| 60 |
+
5 8 1 0 0 0
|
| 61 |
+
6 26 4 0 0 0
|
| 62 |
+
7 12 4 0 0 0
|
| 63 |
+
7 15 4 0 0 0
|
| 64 |
+
8 9 1 0 0 0
|
| 65 |
+
8 10 2 0 0 0
|
| 66 |
+
8 11 2 0 0 0
|
| 67 |
+
9 18 1 0 0 0
|
| 68 |
+
12 13 4 0 0 0
|
| 69 |
+
12 17 1 0 0 0
|
| 70 |
+
13 14 4 0 0 0
|
| 71 |
+
14 15 4 0 0 0
|
| 72 |
+
15 16 1 0 0 0
|
| 73 |
+
18 19 1 0 0 0
|
| 74 |
+
18 22 1 0 0 0
|
| 75 |
+
19 20 1 0 0 0
|
| 76 |
+
20 21 1 0 0 0
|
| 77 |
+
21 22 1 0 0 0
|
| 78 |
+
23 24 4 0 0 0
|
| 79 |
+
24 25 4 0 0 0
|
| 80 |
+
25 26 4 0 0 0
|
| 81 |
+
2 27 1 0 0 0
|
| 82 |
+
4 28 1 0 0 0
|
| 83 |
+
9 29 1 0 0 0
|
| 84 |
+
16 30 1 0 0 0
|
| 85 |
+
16 31 1 0 0 0
|
| 86 |
+
16 32 1 0 0 0
|
| 87 |
+
17 33 1 0 0 0
|
| 88 |
+
17 34 1 0 0 0
|
| 89 |
+
17 35 1 0 0 0
|
| 90 |
+
18 36 1 0 0 0
|
| 91 |
+
19 37 1 0 0 0
|
| 92 |
+
19 38 1 0 0 0
|
| 93 |
+
20 39 1 0 0 0
|
| 94 |
+
20 40 1 0 0 0
|
| 95 |
+
21 41 1 0 0 0
|
| 96 |
+
21 42 1 0 0 0
|
| 97 |
+
22 43 1 0 0 0
|
| 98 |
+
22 44 1 0 0 0
|
| 99 |
+
24 45 1 0 0 0
|
| 100 |
+
25 46 1 0 0 0
|
| 101 |
+
26 47 1 0 0 0
|
| 102 |
+
M END
|
| 103 |
+
$$$$
|