NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
649533 |
6u24   |
30654 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_6u24
save_distance_constraint_statistics_1
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 1
_Distance_constraint_stats_list.Constraint_count 99
_Distance_constraint_stats_list.Viol_count 30
_Distance_constraint_stats_list.Viol_total 12.238
_Distance_constraint_stats_list.Viol_max 0.078
_Distance_constraint_stats_list.Viol_rms 0.0036
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0003
_Distance_constraint_stats_list.Viol_average_violations_only 0.0204
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details
;
Description of the tags in this list:
* 1 * Administrative tag
* 2 * Administrative tag
* 3 * Administrative tag
* 4 * ID of the restraint list.
* 5 * Number of restraints in list.
* 6 * Number of violated restraints (each model violation is used).
* 7 * Sum of violations in Angstrom.
* 8 * Maximum violation of a restraint without averaging in any way.
* 9 * Rms of violations over all restraints.
* 10 * Average violation over all restraints.
* 11 * Average violation over violated restraints.
This violation is averaged over only those models in which the restraint is violated.
These definitions are from: Doreleijers, et al., J. Mol. Biol. 281, 149-164 (1998).
* 12 * Threshold for reporting violations (in Angstrom) in the last columns of the next table.
* 13 * This tag
Description of the tags in the per residue table below:
* 1 * Chain identifier (can be absent if none defined)
* 2 * Residue number
* 3 * Residue name
* 4 * Maximum violation in ensemble of models (without any averaging)
* 5 * Model number with the maximum violation
* 6 * Number of models with a violation above cutoff
* 7 * List of models (1 character per model) with a violation above cutoff.
An '*' marks a violation above the cutoff. A '+' indicates the largest
violation above the cutoff and a '-' marks the smallest violation over cutoff.
For models 5, 15, 25,... a ' ' is replaced by a '.'.
For models 10, 20, 30,... a ' ' is replaced by a digit starting at 1.
* 8 * Administrative tag
* 9 * Administrative tag
Description of the tags in the per restraint table below:
* 1 * Restraint ID within restraint list.
First node, FIRST member, first atom's:
* 2 * Chain identifier (can be absent if none defined)
* 3 * Residue number
* 4 * Residue name
* 5 * Name of (pseudo-)atom
First node, SECOND member, first atom's:
* 6 * Chain identifier (can be absent if none defined)
* 7 * Residue number
* 8 * Residue name
* 9 * Name of (pseudo-)atom
FIRST node's:
* 10 * Target distance value (Angstrom)
* 11 * Lower bound distance (Angstrom)
* 12 * Upper bound distance (Angstrom)
* 13 * Average distance in ensemble of models
* 14 * Minimum distance in ensemble of models
* 15 * Maximum distance in ensemble of models
* 16 * Maximum violation (without any averaging)
* 17 * Model number with the maximum violation
* 18 * Number of models with a violation above cutoff
* 19 * List of models with a violation above cutoff. See description above.
* 20 * Administrative tag
* 21 * Administrative tag
;
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
1 2 ARG 0.007 0.007 9 0 "[ . 1 . 2]"
1 3 ALA 0.007 0.007 9 0 "[ . 1 . 2]"
1 4 THR 0.493 0.078 1 0 "[ . 1 . 2]"
1 5 LYS 0.081 0.037 5 0 "[ . 1 . 2]"
1 6 SER 0.515 0.078 1 0 "[ . 1 . 2]"
1 7 ILE 0.043 0.034 12 0 "[ . 1 . 2]"
1 8 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 9 PRO 0.023 0.009 15 0 "[ . 1 . 2]"
1 10 ILE 0.008 0.008 3 0 "[ . 1 . 2]"
1 11 ALA 0.008 0.008 3 0 "[ . 1 . 2]"
1 12 PHE 0.000 0.000 . 0 "[ . 1 . 2]"
1 13 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 14 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 12 PHE H 1 12 PHE HB2 2.525 . 3.250 2.593 2.484 2.709 . 0 0 "[ . 1 . 2]" 1
2 1 9 PRO HA 1 10 ILE H 2.640 . 3.480 2.142 2.076 2.241 . 0 0 "[ . 1 . 2]" 1
3 1 11 ALA HA 1 12 PHE H 2.325 . 2.850 2.046 1.931 2.159 . 0 0 "[ . 1 . 2]" 1
4 1 12 PHE HA 1 13 PRO HD2 2.500 . 3.200 2.308 1.993 2.639 . 0 0 "[ . 1 . 2]" 1
5 1 12 PHE HA 1 13 PRO HD3 2.660 . 3.520 2.235 1.965 2.633 . 0 0 "[ . 1 . 2]" 1
6 1 12 PHE HB3 1 13 PRO HD2 2.610 . 3.420 2.940 2.682 3.332 . 0 0 "[ . 1 . 2]" 1
7 1 13 PRO HD2 1 14 ASP H 3.025 . 4.250 3.163 2.942 3.407 . 0 0 "[ . 1 . 2]" 1
8 1 2 ARG H 1 2 ARG HB2 2.850 . 3.900 3.000 2.440 3.810 . 0 0 "[ . 1 . 2]" 1
9 1 2 ARG H 1 2 ARG HB3 2.850 . 3.900 3.181 2.450 3.837 . 0 0 "[ . 1 . 2]" 1
10 1 2 ARG HA 1 3 ALA H 2.320 . 2.840 2.146 2.085 2.213 . 0 0 "[ . 1 . 2]" 1
11 1 4 THR H 1 4 THR MG 2.650 . 3.500 2.585 2.375 2.906 . 0 0 "[ . 1 . 2]" 1
12 1 7 ILE H 1 7 ILE HB 2.605 . 3.410 2.536 2.360 2.727 . 0 0 "[ . 1 . 2]" 1
13 1 7 ILE H 1 7 ILE HG12 3.335 . 4.870 3.456 2.198 4.125 . 0 0 "[ . 1 . 2]" 1
14 1 7 ILE HA 1 8 PRO HA 2.655 . 3.510 2.052 1.938 2.431 . 0 0 "[ . 1 . 2]" 1
15 1 8 PRO HA 1 9 PRO HD2 2.455 . 3.110 2.379 2.137 2.792 . 0 0 "[ . 1 . 2]" 1
16 1 8 PRO HA 1 9 PRO HD3 2.455 . 3.110 2.255 1.890 2.507 . 0 0 "[ . 1 . 2]" 1
17 1 10 ILE MG 1 11 ALA H 2.920 . 4.040 3.258 2.549 4.048 0.008 3 0 "[ . 1 . 2]" 1
18 1 3 ALA HA 1 4 THR H 2.320 . 2.840 2.189 2.139 2.288 . 0 0 "[ . 1 . 2]" 1
19 1 3 ALA HA 1 12 PHE H 3.035 . 4.270 3.496 3.107 3.821 . 0 0 "[ . 1 . 2]" 1
20 1 4 THR H 1 11 ALA HA 3.095 . 4.390 3.714 3.411 3.976 . 0 0 "[ . 1 . 2]" 1
21 1 4 THR H 1 4 THR HB 2.990 . 4.180 3.576 3.503 3.634 . 0 0 "[ . 1 . 2]" 1
22 1 4 THR HB 1 5 LYS H 2.420 . 3.040 2.866 2.410 3.062 0.022 8 0 "[ . 1 . 2]" 1
23 1 4 THR HA 1 5 LYS H 2.365 . 2.930 2.240 2.156 2.487 . 0 0 "[ . 1 . 2]" 1
24 1 10 ILE HA 1 11 ALA H 2.335 . 2.870 2.194 2.120 2.257 . 0 0 "[ . 1 . 2]" 1
25 1 6 SER HA 1 7 ILE H 2.460 . 3.120 2.403 2.126 2.660 . 0 0 "[ . 1 . 2]" 1
26 1 4 THR HB 1 6 SER H 2.695 . 3.590 2.399 2.166 2.666 . 0 0 "[ . 1 . 2]" 1
27 1 12 PHE HB3 1 14 ASP H 2.775 . 3.750 2.883 2.609 3.227 . 0 0 "[ . 1 . 2]" 1
28 1 2 ARG H 1 12 PHE HB2 2.775 . 3.750 2.993 2.667 3.415 . 0 0 "[ . 1 . 2]" 1
29 1 2 ARG HG2 1 3 ALA H 3.650 . 5.500 4.119 3.035 5.144 . 0 0 "[ . 1 . 2]" 1
30 1 2 ARG HG3 1 3 ALA H 3.650 . 5.500 4.192 3.203 5.420 . 0 0 "[ . 1 . 2]" 1
31 1 7 ILE H 1 7 ILE MG 3.475 . 5.150 3.797 3.728 3.866 . 0 0 "[ . 1 . 2]" 1
32 1 7 ILE H 1 7 ILE MD 3.610 . 5.420 3.750 3.214 4.243 . 0 0 "[ . 1 . 2]" 1
33 1 4 THR MG 1 6 SER H 3.030 . 4.260 4.002 3.735 4.238 . 0 0 "[ . 1 . 2]" 1
34 1 2 ARG HB2 1 12 PHE QD 3.420 . 5.040 3.344 1.975 4.880 . 0 0 "[ . 1 . 2]" 1
35 1 2 ARG HB3 1 12 PHE QD 3.420 . 5.040 2.692 2.060 4.908 . 0 0 "[ . 1 . 2]" 1
36 1 3 ALA HA 1 11 ALA HA 2.475 . 3.150 2.295 2.181 2.481 . 0 0 "[ . 1 . 2]" 1
37 1 10 ILE HB 1 11 ALA H 3.105 . 4.410 3.890 2.926 4.265 . 0 0 "[ . 1 . 2]" 1
38 1 4 THR MG 1 5 LYS H 3.230 . 4.660 3.709 3.445 3.855 . 0 0 "[ . 1 . 2]" 1
39 1 12 PHE HA 1 12 PHE QD 3.105 . 4.410 2.958 2.661 3.209 . 0 0 "[ . 1 . 2]" 1
40 1 12 PHE QD 1 13 PRO HD2 3.010 . 4.220 3.606 3.261 4.206 . 0 0 "[ . 1 . 2]" 1
41 1 6 SER H 1 9 PRO HA 3.130 . 4.460 4.051 2.807 4.469 0.009 15 0 "[ . 1 . 2]" 1
42 1 11 ALA HA 1 12 PHE QD 3.155 . 4.510 3.301 2.919 3.714 . 0 0 "[ . 1 . 2]" 1
43 1 3 ALA HA 1 12 PHE QD 3.205 . 4.610 3.856 3.384 4.521 . 0 0 "[ . 1 . 2]" 1
44 1 2 ARG H 1 12 PHE H 3.165 . 4.530 3.044 2.807 3.671 . 0 0 "[ . 1 . 2]" 1
45 1 5 LYS H 1 6 SER H 2.720 . 3.640 2.282 2.099 2.696 . 0 0 "[ . 1 . 2]" 1
46 1 12 PHE H 1 12 PHE QD 2.880 . 3.960 2.699 2.312 3.027 . 0 0 "[ . 1 . 2]" 1
47 1 4 THR H 1 10 ILE H 3.150 . 4.500 2.927 2.646 3.280 . 0 0 "[ . 1 . 2]" 1
48 1 4 THR H 1 6 SER H 3.395 . 4.990 4.943 4.524 5.068 0.078 1 0 "[ . 1 . 2]" 1
49 1 7 ILE H 1 7 ILE HG13 3.335 . 4.870 2.797 2.103 3.949 . 0 0 "[ . 1 . 2]" 1
50 1 4 THR H 1 9 PRO HA 3.485 . 5.170 3.773 3.471 4.302 . 0 0 "[ . 1 . 2]" 1
51 1 4 THR H 1 10 ILE HA 3.650 . 5.500 4.893 4.690 5.136 . 0 0 "[ . 1 . 2]" 1
52 1 12 PHE HB2 1 13 PRO HD2 3.195 . 4.590 4.261 4.011 4.547 . 0 0 "[ . 1 . 2]" 1
53 1 2 ARG HB2 1 12 PHE HB2 3.350 . 4.900 2.976 1.918 4.665 . 0 0 "[ . 1 . 2]" 1
54 1 2 ARG HB3 1 12 PHE HB2 3.350 . 4.900 2.822 1.850 4.747 . 0 0 "[ . 1 . 2]" 1
55 1 8 PRO HA 1 9 PRO HG2 3.650 . 5.500 4.457 4.324 4.671 . 0 0 "[ . 1 . 2]" 1
56 1 8 PRO HA 1 9 PRO HG3 3.650 . 5.500 4.391 4.000 4.540 . 0 0 "[ . 1 . 2]" 1
57 1 7 ILE HA 1 7 ILE MG 2.515 . 3.230 2.455 2.379 2.539 . 0 0 "[ . 1 . 2]" 1
58 1 7 ILE MG 1 9 PRO HD3 3.320 . 4.840 2.985 1.945 3.830 . 0 0 "[ . 1 . 2]" 1
59 1 7 ILE MG 1 8 PRO HD2 3.390 . 4.980 4.328 4.205 4.435 . 0 0 "[ . 1 . 2]" 1
60 1 7 ILE MG 1 8 PRO HD3 3.390 . 4.980 3.445 3.213 3.638 . 0 0 "[ . 1 . 2]" 1
61 1 7 ILE MG 1 9 PRO HD2 3.320 . 4.840 3.610 3.060 4.651 . 0 0 "[ . 1 . 2]" 1
62 1 7 ILE MG 1 8 PRO HA 2.660 . 3.520 2.199 2.003 2.891 . 0 0 "[ . 1 . 2]" 1
63 1 10 ILE HA 1 10 ILE MD 3.035 . 4.270 3.527 2.096 4.234 . 0 0 "[ . 1 . 2]" 1
64 1 10 ILE HA 1 10 ILE MG 2.750 . 3.700 2.544 2.297 3.250 . 0 0 "[ . 1 . 2]" 1
65 1 10 ILE HB 1 10 ILE MD 2.875 . 3.950 2.520 2.377 3.261 . 0 0 "[ . 1 . 2]" 1
66 1 10 ILE HG12 1 10 ILE MG 2.980 . 4.160 2.462 2.287 3.213 . 0 0 "[ . 1 . 2]" 1
67 1 10 ILE HG13 1 10 ILE MG 2.980 . 4.160 3.015 2.343 3.222 . 0 0 "[ . 1 . 2]" 1
68 1 4 THR MG 1 9 PRO HA 3.390 . 4.980 4.386 4.076 4.905 . 0 0 "[ . 1 . 2]" 1
69 1 8 PRO HB3 1 9 PRO HD2 3.275 . 4.750 3.265 2.767 3.870 . 0 0 "[ . 1 . 2]" 1
70 1 8 PRO HB3 1 9 PRO HD3 3.275 . 4.750 4.148 3.706 4.466 . 0 0 "[ . 1 . 2]" 1
71 1 8 PRO HB2 1 9 PRO HD3 3.275 . 4.750 4.242 3.819 4.603 . 0 0 "[ . 1 . 2]" 1
72 1 8 PRO HB2 1 9 PRO HD2 3.275 . 4.750 3.206 2.518 4.233 . 0 0 "[ . 1 . 2]" 1
73 1 3 ALA HA 1 4 THR MG 3.165 . 4.530 3.688 3.481 3.914 . 0 0 "[ . 1 . 2]" 1
74 1 5 LYS HA 1 5 LYS HD2 3.650 . 5.500 4.270 2.094 5.283 . 0 0 "[ . 1 . 2]" 1
75 1 5 LYS HA 1 5 LYS HD3 3.650 . 5.500 4.203 2.046 5.537 0.037 5 0 "[ . 1 . 2]" 1
76 1 4 THR HA 1 4 THR MG 2.680 . 3.560 2.307 2.226 2.375 . 0 0 "[ . 1 . 2]" 1
77 1 7 ILE HA 1 9 PRO HD2 3.050 . 4.300 3.585 3.282 4.089 . 0 0 "[ . 1 . 2]" 1
78 1 7 ILE HA 1 9 PRO HD3 3.050 . 4.300 2.357 1.987 2.843 . 0 0 "[ . 1 . 2]" 1
79 1 2 ARG H 1 2 ARG QB 2.450 . 3.100 2.623 2.326 3.045 . 0 0 "[ . 1 . 2]" 1
80 1 2 ARG H 1 2 ARG QG 3.245 . 4.690 3.620 2.270 4.247 . 0 0 "[ . 1 . 2]" 1
81 1 2 ARG QB 1 2 ARG HE 3.175 . 4.550 2.654 1.799 3.916 0.001 1 0 "[ . 1 . 2]" 1
82 1 2 ARG QB 1 3 ALA H 2.900 . 4.000 3.483 2.808 3.939 . 0 0 "[ . 1 . 2]" 1
83 1 2 ARG QB 1 12 PHE HB2 3.050 . 4.300 2.139 1.842 4.192 . 0 0 "[ . 1 . 2]" 1
84 1 2 ARG QB 1 12 PHE QD 3.010 . 4.220 2.395 1.942 3.837 . 0 0 "[ . 1 . 2]" 1
85 1 2 ARG QG 1 3 ALA H 3.225 . 4.650 3.612 2.811 4.657 0.007 9 0 "[ . 1 . 2]" 1
86 1 4 THR MG 1 6 SER QB 3.535 . 5.270 4.168 3.478 5.273 0.003 2 0 "[ . 1 . 2]" 1
87 1 5 LYS H 1 5 LYS QB 2.545 . 3.290 2.492 2.246 2.967 . 0 0 "[ . 1 . 2]" 1
88 1 5 LYS H 1 5 LYS QG 3.245 . 4.690 2.631 1.926 4.046 . 0 0 "[ . 1 . 2]" 1
89 1 5 LYS QB 1 5 LYS QG 2.080 . 2.360 2.066 1.992 2.094 . 0 0 "[ . 1 . 2]" 1
90 1 5 LYS QG 1 6 SER H 3.270 . 4.740 4.102 3.122 4.680 . 0 0 "[ . 1 . 2]" 1
91 1 6 SER QB 1 7 ILE H 2.490 . 3.180 2.645 2.197 3.214 0.034 12 0 "[ . 1 . 2]" 1
92 1 7 ILE H 1 7 ILE QG 2.935 . 4.070 2.476 2.082 3.038 . 0 0 "[ . 1 . 2]" 1
93 1 7 ILE HA 1 9 PRO QD 2.745 . 3.690 2.324 1.976 2.793 . 0 0 "[ . 1 . 2]" 1
94 1 7 ILE MG 1 8 PRO QB 3.185 . 4.570 3.214 2.862 3.845 . 0 0 "[ . 1 . 2]" 1
95 1 7 ILE MG 1 8 PRO QD 2.980 . 4.160 3.316 3.117 3.479 . 0 0 "[ . 1 . 2]" 1
96 1 7 ILE MG 1 9 PRO QD 2.920 . 4.040 2.833 1.934 3.661 . 0 0 "[ . 1 . 2]" 1
97 1 8 PRO HA 1 9 PRO QG 3.265 . 4.730 3.935 3.730 4.067 . 0 0 "[ . 1 . 2]" 1
98 1 8 PRO QB 1 9 PRO QD 2.560 . 3.320 2.739 2.396 3.122 . 0 0 "[ . 1 . 2]" 1
99 1 14 ASP H 1 14 ASP QB 2.565 . 3.330 2.385 2.197 2.661 . 0 0 "[ . 1 . 2]" 1
stop_
save_
save_distance_constraint_statistics_2
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 2
_Distance_constraint_stats_list.Constraint_count 4
_Distance_constraint_stats_list.Viol_count 3
_Distance_constraint_stats_list.Viol_total 12.922
_Distance_constraint_stats_list.Viol_max 0.354
_Distance_constraint_stats_list.Viol_rms 0.0496
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0081
_Distance_constraint_stats_list.Viol_average_violations_only 0.2154
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details .
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
1 2 ARG 0.023 0.023 16 0 "[ . 1 . 2]"
1 4 THR 0.623 0.354 12 0 "[ . 1 . 2]"
1 10 ILE 0.623 0.354 12 0 "[ . 1 . 2]"
1 12 PHE 0.023 0.023 16 0 "[ . 1 . 2]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 4 THR OG1 1 10 ILE H 0.000 . 2.000 1.874 1.753 2.354 0.354 12 0 "[ . 1 . 2]" 2
2 1 4 THR OG1 1 10 ILE N 0.000 . 3.000 2.836 2.737 3.268 0.268 12 0 "[ . 1 . 2]" 2
3 1 2 ARG O 1 12 PHE H 0.000 . 2.000 1.791 1.699 2.023 0.023 16 0 "[ . 1 . 2]" 2
4 1 2 ARG O 1 12 PHE N 0.000 . 3.000 2.742 2.684 2.855 . 0 0 "[ . 1 . 2]" 2
stop_
save_
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