NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
399503 |
1u6u   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1u6u
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 136
_Distance_constraint_stats_list.Viol_count 8
_Distance_constraint_stats_list.Viol_total 1.557
_Distance_constraint_stats_list.Viol_max 1.353
_Distance_constraint_stats_list.Viol_rms 0.1164
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0114
_Distance_constraint_stats_list.Viol_average_violations_only 0.1946
_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 1 LYS 0.000 0.000 . 0 "[ ]"
1 2 SER 1.353 1.353 1 1 [+]
1 3 ILE 0.045 0.026 1 0 "[ ]"
1 4 ARG 0.040 0.026 1 0 "[ ]"
1 5 ILE 0.111 0.077 1 0 "[ ]"
1 6 GLN 0.000 0.000 . 0 "[ ]"
1 7 ARG 0.000 0.000 . 0 "[ ]"
1 8 GLY 0.000 0.000 . 0 "[ ]"
1 9 PRO 0.000 0.000 . 0 "[ ]"
1 10 GLY 0.000 0.000 . 0 "[ ]"
1 11 ARG 0.000 0.000 . 0 "[ ]"
1 12 ALA 0.000 0.000 . 0 "[ ]"
1 13 PHE 0.001 0.001 1 0 "[ ]"
1 14 VAL 0.000 0.000 . 0 "[ ]"
1 15 THR 0.067 0.067 1 0 "[ ]"
1 16 ILE 1.353 1.353 1 1 [+]
1 17 GLY 0.000 0.000 . 0 "[ ]"
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 1 LYS HA 1 1 LYS QE 3.955 . 4.746 4.077 4.077 4.077 . 0 0 "[ ]" 1
2 1 1 LYS HA 1 1 LYS QB 2.370 . 2.844 2.420 2.420 2.420 . 0 0 "[ ]" 1
3 1 1 LYS HA 1 1 LYS QG 2.816 . 3.379 2.674 2.674 2.674 . 0 0 "[ ]" 1
4 1 1 LYS QB 1 1 LYS QE . . 3.984 3.577 3.577 3.577 . 0 0 "[ ]" 1
5 1 1 LYS QG 1 17 GLY QA 4.397 . 5.124 4.784 4.784 4.784 . 0 0 "[ ]" 1
6 1 1 LYS QD 1 17 GLY QA 3.743 . 4.491 3.768 3.768 3.768 . 0 0 "[ ]" 1
7 1 1 LYS HA 1 1 LYS QD 3.217 . 3.861 2.209 2.209 2.209 . 0 0 "[ ]" 1
8 1 2 SER HA 1 2 SER QB 2.332 . 2.799 2.431 2.431 2.431 . 0 0 "[ ]" 1
9 1 2 SER HA 1 3 ILE MD 3.643 . 4.372 3.509 3.509 3.509 . 0 0 "[ ]" 1
10 1 2 SER QB 1 16 ILE MD 3.438 . 4.126 3.521 3.521 3.521 . 0 0 "[ ]" 1
11 1 2 SER QB 1 16 ILE HB 3.437 . 4.125 2.959 2.959 2.959 . 0 0 "[ ]" 1
12 1 2 SER HA 1 3 ILE QG 4.420 . 5.304 3.692 3.692 3.692 . 0 0 "[ ]" 1
13 1 2 SER QB 1 16 ILE QG 4.298 . 5.157 4.736 4.736 4.736 . 0 0 "[ ]" 1
14 1 1 LYS HA 1 2 SER H 2.526 . 3.283 2.146 2.146 2.146 . 0 0 "[ ]" 1
15 1 1 LYS QB 1 2 SER H 3.127 . 4.065 3.475 3.475 3.475 . 0 0 "[ ]" 1
16 1 2 SER H 1 2 SER QB 2.850 . 3.705 2.751 2.751 2.751 . 0 0 "[ ]" 1
17 1 2 SER H 1 16 ILE QG 3.539 . 4.601 5.953 5.953 5.953 1.353 1 1 [+] 1
18 1 1 LYS QG 1 2 SER H 3.539 . 4.601 4.584 4.584 4.584 . 0 0 "[ ]" 1
19 1 3 ILE HA 1 3 ILE MD 3.112 . 3.734 2.241 2.241 2.241 . 0 0 "[ ]" 1
20 1 3 ILE HA 1 3 ILE QG 3.189 . 3.827 3.262 3.262 3.262 . 0 0 "[ ]" 1
21 1 3 ILE HA 1 15 THR HB . . 4.001 3.487 3.487 3.487 . 0 0 "[ ]" 1
22 1 3 ILE HB 1 5 ILE MD . . 4.244 3.205 3.205 3.205 . 0 0 "[ ]" 1
23 1 3 ILE QG 1 3 ILE MG 2.822 . 3.386 2.214 2.214 2.214 . 0 0 "[ ]" 1
24 1 1 LYS HA 1 3 ILE QG 4.464 . 5.356 5.201 5.201 5.201 . 0 0 "[ ]" 1
25 1 3 ILE MG 1 5 ILE HB 4.363 . 5.236 4.681 4.681 4.681 . 0 0 "[ ]" 1
26 1 3 ILE MD 1 5 ILE MD 3.974 . 4.769 4.749 4.749 4.749 . 0 0 "[ ]" 1
27 1 1 LYS QD 1 3 ILE MD 3.941 . 4.729 3.127 3.127 3.127 . 0 0 "[ ]" 1
28 1 3 ILE HB 1 3 ILE MD 3.097 . 3.716 3.217 3.217 3.217 . 0 0 "[ ]" 1
29 1 3 ILE HB 1 4 ARG HA 3.456 . 4.147 4.173 4.173 4.173 0.026 1 0 "[ ]" 1
30 1 3 ILE MG 1 4 ARG HA 4.537 . 5.444 4.027 4.027 4.027 . 0 0 "[ ]" 1
31 1 2 SER HA 1 3 ILE H 2.635 . 3.425 2.179 2.179 2.179 . 0 0 "[ ]" 1
32 1 2 SER QB 1 3 ILE H 3.217 . 4.181 3.637 3.637 3.637 . 0 0 "[ ]" 1
33 1 3 ILE H 1 3 ILE HB 2.851 . 3.706 2.923 2.923 2.923 . 0 0 "[ ]" 1
34 1 3 ILE H 1 3 ILE MD 3.568 . 4.639 2.678 2.678 2.678 . 0 0 "[ ]" 1
35 1 3 ILE H 1 3 ILE QG 3.286 . 4.272 2.010 2.010 2.010 . 0 0 "[ ]" 1
36 1 4 ARG HA 1 4 ARG HE 3.349 . 4.019 2.468 2.468 2.468 . 0 0 "[ ]" 1
37 1 4 ARG HA 1 4 ARG QD 3.641 . 4.370 3.212 3.212 3.212 . 0 0 "[ ]" 1
38 1 4 ARG HA 1 4 ARG QG 3.426 . 4.111 2.294 2.294 2.294 . 0 0 "[ ]" 1
39 1 4 ARG HA 1 14 VAL QG 4.204 . 5.045 5.035 5.035 5.035 . 0 0 "[ ]" 1
40 1 4 ARG QB 1 4 ARG HE 3.960 . 4.720 3.435 3.435 3.435 . 0 0 "[ ]" 1
41 1 4 ARG QB 1 14 VAL QG 4.637 . 4.725 2.885 2.885 2.885 . 0 0 "[ ]" 1
42 1 4 ARG HA 1 5 ILE QG 4.372 . 5.246 3.769 3.769 3.769 . 0 0 "[ ]" 1
43 1 4 ARG QB 1 5 ILE QG 4.073 . 4.887 4.901 4.901 4.901 0.014 1 0 "[ ]" 1
44 1 4 ARG H 1 4 ARG QB 3.112 . 4.046 2.628 2.628 2.628 . 0 0 "[ ]" 1
45 1 3 ILE HA 1 4 ARG H 2.522 . 3.279 2.359 2.359 2.359 . 0 0 "[ ]" 1
46 1 3 ILE MD 1 4 ARG H 3.366 . 4.376 4.029 4.029 4.029 . 0 0 "[ ]" 1
47 1 3 ILE HB 1 4 ARG H 3.213 . 4.177 3.202 3.202 3.202 . 0 0 "[ ]" 1
48 1 5 ILE HA 1 5 ILE MD 3.828 . 4.037 4.114 4.114 4.114 0.077 1 0 "[ ]" 1
49 1 3 ILE MG 1 5 ILE QG 4.144 . 4.973 2.689 2.689 2.689 . 0 0 "[ ]" 1
50 1 3 ILE QG 1 5 ILE QG 3.884 . 4.149 4.159 4.159 4.159 0.010 1 0 "[ ]" 1
51 1 5 ILE MD 1 5 ILE MG 3.579 . 3.867 1.998 1.998 1.998 . 0 0 "[ ]" 1
52 1 3 ILE QG 1 5 ILE MG 3.845 . 4.614 4.623 4.623 4.623 0.009 1 0 "[ ]" 1
53 1 5 ILE MG 1 13 PHE QD 4.745 . 5.694 2.083 2.083 2.083 . 0 0 "[ ]" 1
54 1 5 ILE MD 1 13 PHE QE 4.423 . 5.308 4.517 4.517 4.517 . 0 0 "[ ]" 1
55 1 5 ILE MD 1 13 PHE QD 4.395 . 5.274 4.108 4.108 4.108 . 0 0 "[ ]" 1
56 1 5 ILE MD 1 13 PHE QB 4.317 . 5.181 4.296 4.296 4.296 . 0 0 "[ ]" 1
57 1 4 ARG QB 1 5 ILE H 3.403 . 4.424 3.992 3.992 3.992 . 0 0 "[ ]" 1
58 1 5 ILE H 1 5 ILE QG 3.434 . 4.464 1.924 1.924 1.924 . 0 0 "[ ]" 1
59 1 5 ILE H 1 5 ILE HB 3.056 . 3.973 3.629 3.629 3.629 . 0 0 "[ ]" 1
60 1 4 ARG HA 1 5 ILE H 3.274 . 4.257 2.331 2.331 2.331 . 0 0 "[ ]" 1
61 1 6 GLN HA 1 6 GLN QE 3.575 . 4.290 3.824 3.824 3.824 . 0 0 "[ ]" 1
62 1 5 ILE QG 1 6 GLN H 3.576 . 4.648 4.392 4.392 4.392 . 0 0 "[ ]" 1
63 1 5 ILE HB 1 6 GLN H 3.343 . 4.345 3.273 3.273 3.273 . 0 0 "[ ]" 1
64 1 6 GLN H 1 6 GLN QB 3.059 . 3.977 2.737 2.737 2.737 . 0 0 "[ ]" 1
65 1 6 GLN H 1 13 PHE HA 3.699 . 4.809 3.246 3.246 3.246 . 0 0 "[ ]" 1
66 1 6 GLN QB 1 6 GLN QE 3.181 . 4.135 1.988 1.988 1.988 . 0 0 "[ ]" 1
67 1 6 GLN QE 1 12 ALA MB 3.441 . 4.473 4.206 4.206 4.206 . 0 0 "[ ]" 1
68 1 7 ARG H 1 7 ARG HE 3.578 . 4.651 4.001 4.001 4.001 . 0 0 "[ ]" 1
69 1 6 GLN QB 1 7 ARG H 3.458 . 4.496 2.626 2.626 2.626 . 0 0 "[ ]" 1
70 1 6 GLN HA 1 7 ARG H 2.937 . 3.818 2.309 2.309 2.309 . 0 0 "[ ]" 1
71 1 7 ARG HA 1 8 GLY H 2.810 . 3.653 2.200 2.200 2.200 . 0 0 "[ ]" 1
72 1 9 PRO QB 1 10 GLY QA 4.223 . 5.068 4.013 4.013 4.013 . 0 0 "[ ]" 1
73 1 9 PRO HA 1 10 GLY H 2.825 . 3.672 2.274 2.274 2.274 . 0 0 "[ ]" 1
74 1 10 GLY H 1 11 ARG H 3.656 . 4.753 2.256 2.256 2.256 . 0 0 "[ ]" 1
75 1 9 PRO QB 1 10 GLY H 2.918 . 3.793 3.776 3.776 3.776 . 0 0 "[ ]" 1
76 1 7 ARG QB 1 11 ARG QB 4.013 . 4.456 4.251 4.251 4.251 . 0 0 "[ ]" 1
77 1 9 PRO HA 1 11 ARG H 3.380 . 4.395 4.204 4.204 4.204 . 0 0 "[ ]" 1
78 1 12 ALA HA 1 12 ALA MB 2.274 . 2.729 2.120 2.120 2.120 . 0 0 "[ ]" 1
79 1 12 ALA HA 1 13 PHE HA 4.456 . 5.347 4.373 4.373 4.373 . 0 0 "[ ]" 1
80 1 12 ALA HA 1 13 PHE QB 4.501 . 5.401 4.371 4.371 4.371 . 0 0 "[ ]" 1
81 1 12 ALA H 1 12 ALA MB 2.497 . 3.246 2.419 2.419 2.419 . 0 0 "[ ]" 1
82 1 6 GLN QE 1 12 ALA H 3.664 . 4.764 3.741 3.741 3.741 . 0 0 "[ ]" 1
83 1 13 PHE HA 1 13 PHE QD 3.514 . 4.217 2.029 2.029 2.029 . 0 0 "[ ]" 1
84 1 13 PHE HA 1 13 PHE QE 3.729 . 4.475 4.279 4.279 4.279 . 0 0 "[ ]" 1
85 1 13 PHE HA 1 13 PHE QB 2.576 . 3.091 2.399 2.399 2.399 . 0 0 "[ ]" 1
86 1 5 ILE HA 1 13 PHE HA 4.497 . 5.397 2.431 2.431 2.431 . 0 0 "[ ]" 1
87 1 5 ILE QG 1 13 PHE QB 4.125 . 4.950 4.951 4.951 4.951 0.001 1 0 "[ ]" 1
88 1 5 ILE HA 1 13 PHE QB 4.071 . 4.886 3.808 3.808 3.808 . 0 0 "[ ]" 1
89 1 13 PHE HA 1 14 VAL HB 5.116 . 5.756 4.763 4.763 4.763 . 0 0 "[ ]" 1
90 1 12 ALA HA 1 13 PHE H 2.339 . 3.040 2.317 2.317 2.317 . 0 0 "[ ]" 1
91 1 13 PHE H 1 13 PHE QB 2.457 . 3.194 2.423 2.423 2.423 . 0 0 "[ ]" 1
92 1 12 ALA MB 1 13 PHE H 2.772 . 3.604 2.607 2.607 2.607 . 0 0 "[ ]" 1
93 1 5 ILE QG 1 13 PHE QD 4.696 . 6.105 4.199 4.199 4.199 . 0 0 "[ ]" 1
94 1 5 ILE QG 1 13 PHE QE 4.954 . 6.440 4.762 4.762 4.762 . 0 0 "[ ]" 1
95 1 14 VAL HA 1 14 VAL QG 3.059 . 3.616 2.103 2.103 2.103 . 0 0 "[ ]" 1
96 1 4 ARG QG 1 14 VAL HB 4.413 . 5.295 3.565 3.565 3.565 . 0 0 "[ ]" 1
97 1 4 ARG QB 1 14 VAL HB 4.177 . 5.013 1.978 1.978 1.978 . 0 0 "[ ]" 1
98 1 4 ARG QD 1 14 VAL QG 4.654 . 5.585 4.451 4.451 4.451 . 0 0 "[ ]" 1
99 1 4 ARG QG 1 14 VAL QG 3.639 . 4.367 3.692 3.692 3.692 . 0 0 "[ ]" 1
100 1 13 PHE QB 1 14 VAL HA 4.655 . 5.585 4.212 4.212 4.212 . 0 0 "[ ]" 1
101 1 13 PHE HA 1 14 VAL HA 4.370 . 5.244 4.395 4.395 4.395 . 0 0 "[ ]" 1
102 1 13 PHE HA 1 14 VAL H 3.293 . 4.281 2.138 2.138 2.138 . 0 0 "[ ]" 1
103 1 5 ILE HA 1 14 VAL H 3.013 . 3.917 2.784 2.784 2.784 . 0 0 "[ ]" 1
104 1 13 PHE QB 1 14 VAL H 2.716 . 3.530 3.370 3.370 3.370 . 0 0 "[ ]" 1
105 1 14 VAL H 1 14 VAL HB 2.824 . 3.671 2.749 2.749 2.749 . 0 0 "[ ]" 1
106 1 14 VAL H 1 14 VAL QG 3.226 . 4.194 2.484 2.484 2.484 . 0 0 "[ ]" 1
107 1 4 ARG H 1 14 VAL H 3.636 . 4.727 3.920 3.920 3.920 . 0 0 "[ ]" 1
108 1 3 ILE MD 1 15 THR HA 3.428 . 4.114 3.059 3.059 3.059 . 0 0 "[ ]" 1
109 1 15 THR HA 1 15 THR MG 3.223 . 3.868 2.477 2.477 2.477 . 0 0 "[ ]" 1
110 1 3 ILE QG 1 15 THR HA 4.073 . 4.888 4.548 4.548 4.548 . 0 0 "[ ]" 1
111 1 15 THR HA 1 15 THR HB 2.784 . 3.077 2.375 2.375 2.375 . 0 0 "[ ]" 1
112 1 3 ILE HA 1 15 THR HA 3.852 . 4.622 2.149 2.149 2.149 . 0 0 "[ ]" 1
113 1 3 ILE MD 1 15 THR HB 4.073 . 4.887 2.506 2.506 2.506 . 0 0 "[ ]" 1
114 1 3 ILE QG 1 15 THR HB 4.038 . 4.846 4.277 4.277 4.277 . 0 0 "[ ]" 1
115 1 3 ILE HA 1 15 THR MG 4.287 . 5.144 3.738 3.738 3.738 . 0 0 "[ ]" 1
116 1 3 ILE MG 1 15 THR MG 4.099 . 4.918 1.847 1.847 1.847 . 0 0 "[ ]" 1
117 1 15 THR H 1 15 THR HB 3.097 . 4.025 3.931 3.931 3.931 . 0 0 "[ ]" 1
118 1 14 VAL HA 1 15 THR H 2.181 . 2.836 2.369 2.369 2.369 . 0 0 "[ ]" 1
119 1 15 THR H 1 15 THR HA 2.181 . 2.836 2.903 2.903 2.903 0.067 1 0 "[ ]" 1
120 1 14 VAL HB 1 15 THR H 3.224 . 4.192 3.524 3.524 3.524 . 0 0 "[ ]" 1
121 1 14 VAL QG 1 15 THR H 3.043 . 3.956 1.905 1.905 1.905 . 0 0 "[ ]" 1
122 1 16 ILE HA 1 16 ILE MG 3.170 . 3.804 2.217 2.217 2.217 . 0 0 "[ ]" 1
123 1 16 ILE HA 1 16 ILE QG 3.099 . 3.719 2.514 2.514 2.514 . 0 0 "[ ]" 1
124 1 2 SER QB 1 16 ILE MG 4.801 . 5.761 3.424 3.424 3.424 . 0 0 "[ ]" 1
125 1 16 ILE HB 1 16 ILE MD 3.097 . 3.716 2.197 2.197 2.197 . 0 0 "[ ]" 1
126 1 16 ILE HA 1 16 ILE MD 3.576 . 4.292 3.904 3.904 3.904 . 0 0 "[ ]" 1
127 1 15 THR HA 1 16 ILE H 2.200 . 2.860 2.176 2.176 2.176 . 0 0 "[ ]" 1
128 1 15 THR HB 1 16 ILE H 2.860 . 3.719 3.171 3.171 3.171 . 0 0 "[ ]" 1
129 1 16 ILE H 1 16 ILE HB 2.588 . 3.365 2.763 2.763 2.763 . 0 0 "[ ]" 1
130 1 16 ILE H 1 16 ILE QG 3.075 . 3.997 2.776 2.776 2.776 . 0 0 "[ ]" 1
131 1 16 ILE H 1 16 ILE MG 3.443 . 4.476 3.907 3.907 3.907 . 0 0 "[ ]" 1
132 1 1 LYS HA 1 17 GLY QA 3.810 . 4.572 3.325 3.325 3.325 . 0 0 "[ ]" 1
133 1 17 GLY H 1 17 GLY QA 2.418 . 3.143 2.497 2.497 2.497 . 0 0 "[ ]" 1
134 1 16 ILE HB 1 17 GLY H 3.097 . 4.026 3.907 3.907 3.907 . 0 0 "[ ]" 1
135 1 16 ILE QG 1 17 GLY H 3.438 . 4.469 4.156 4.156 4.156 . 0 0 "[ ]" 1
136 1 16 ILE MG 1 17 GLY H 3.221 . 4.187 2.163 2.163 2.163 . 0 0 "[ ]" 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 10
_Distance_constraint_stats_list.Viol_count 1
_Distance_constraint_stats_list.Viol_total 0.001
_Distance_constraint_stats_list.Viol_max 0.001
_Distance_constraint_stats_list.Viol_rms 0.0003
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0001
_Distance_constraint_stats_list.Viol_average_violations_only 0.0010
_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 SER 0.001 0.001 1 0 "[ ]"
1 4 ARG 0.000 0.000 . 0 "[ ]"
1 8 GLY 0.000 0.000 . 0 "[ ]"
1 11 ARG 0.000 0.000 . 0 "[ ]"
1 14 VAL 0.000 0.000 . 0 "[ ]"
1 16 ILE 0.001 0.001 1 0 "[ ]"
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 ARG H 1 14 VAL O 2.050 . 2.300 1.932 1.932 1.932 . 0 0 "[ ]" 2
2 1 4 ARG N 1 14 VAL O 2.900 2.500 3.300 2.831 2.831 2.831 . 0 0 "[ ]" 2
3 1 4 ARG O 1 14 VAL H 2.050 . 2.300 1.952 1.952 1.952 . 0 0 "[ ]" 2
4 1 4 ARG O 1 14 VAL N 2.900 2.500 3.300 2.865 2.865 2.865 . 0 0 "[ ]" 2
5 1 2 SER H 1 16 ILE O 2.050 . 2.300 2.301 2.301 2.301 0.001 1 0 "[ ]" 2
6 1 2 SER N 1 16 ILE O 2.900 2.500 3.300 3.150 3.150 3.150 . 0 0 "[ ]" 2
7 1 2 SER O 1 16 ILE H 2.050 . 2.300 2.133 2.133 2.133 . 0 0 "[ ]" 2
8 1 2 SER O 1 16 ILE N 2.900 2.500 3.300 2.915 2.915 2.915 . 0 0 "[ ]" 2
9 1 8 GLY O 1 11 ARG H 2.050 . 2.300 2.262 2.262 2.262 . 0 0 "[ ]" 2
10 1 8 GLY O 1 11 ARG N 2.900 2.500 3.300 2.866 2.866 2.866 . 0 0 "[ ]" 2
stop_
save_
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