NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
399535 |
1u6v   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1u6v
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 350
_Distance_constraint_stats_list.Viol_total 1308.443
_Distance_constraint_stats_list.Viol_max 1.536
_Distance_constraint_stats_list.Viol_rms 0.1019
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0107
_Distance_constraint_stats_list.Viol_average_violations_only 0.1246
_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 0.099 0.010 8 0 "[ . 1 . 2 . 3]"
1 2 SER 34.356 1.536 14 28 "[* ***********+**** *****-*****]"
1 3 ILE 2.695 0.053 22 0 "[ . 1 . 2 . 3]"
1 4 ARG 1.808 0.056 9 0 "[ . 1 . 2 . 3]"
1 5 ILE 4.956 0.105 21 0 "[ . 1 . 2 . 3]"
1 6 GLN 0.194 0.052 1 0 "[ . 1 . 2 . 3]"
1 7 ARG 0.177 0.032 19 0 "[ . 1 . 2 . 3]"
1 8 GLY 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 9 PRO 0.002 0.001 29 0 "[ . 1 . 2 . 3]"
1 10 GLY 0.002 0.001 29 0 "[ . 1 . 2 . 3]"
1 11 ARG 0.119 0.017 2 0 "[ . 1 . 2 . 3]"
1 12 ALA 0.055 0.009 20 0 "[ . 1 . 2 . 3]"
1 13 PHE 0.130 0.028 21 0 "[ . 1 . 2 . 3]"
1 14 VAL 0.206 0.037 12 0 "[ . 1 . 2 . 3]"
1 15 THR 2.315 0.094 3 0 "[ . 1 . 2 . 3]"
1 16 ILE 34.577 1.536 14 28 "[* ***********+**** *****-*****]"
1 17 GLY 0.013 0.005 2 0 "[ . 1 . 2 . 3]"
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 3.828 2.078 4.586 . 0 0 "[ . 1 . 2 . 3]" 1
2 1 1 LYS HA 1 1 LYS QB 2.370 . 2.844 2.430 2.342 2.518 . 0 0 "[ . 1 . 2 . 3]" 1
3 1 1 LYS HA 1 1 LYS QG 2.816 . 3.379 2.554 2.174 2.766 . 0 0 "[ . 1 . 2 . 3]" 1
4 1 1 LYS QB 1 1 LYS QE . . 3.984 3.256 1.999 3.770 . 0 0 "[ . 1 . 2 . 3]" 1
5 1 1 LYS QG 1 17 GLY QA 4.397 . 5.124 4.447 3.439 4.941 . 0 0 "[ . 1 . 2 . 3]" 1
6 1 1 LYS QD 1 17 GLY QA 3.743 . 4.491 3.972 3.045 4.497 0.005 2 0 "[ . 1 . 2 . 3]" 1
7 1 1 LYS HA 1 1 LYS QD 3.217 . 3.861 2.469 1.999 3.499 . 0 0 "[ . 1 . 2 . 3]" 1
8 1 2 SER HA 1 2 SER QB 2.332 . 2.799 2.343 2.166 2.519 . 0 0 "[ . 1 . 2 . 3]" 1
9 1 2 SER HA 1 3 ILE MD 3.643 . 4.372 3.693 3.354 4.011 . 0 0 "[ . 1 . 2 . 3]" 1
10 1 2 SER QB 1 16 ILE MD 3.438 . 4.126 3.548 2.881 4.128 0.002 2 0 "[ . 1 . 2 . 3]" 1
11 1 2 SER QB 1 16 ILE HB 3.437 . 4.125 3.023 2.264 4.160 0.035 2 0 "[ . 1 . 2 . 3]" 1
12 1 2 SER HA 1 3 ILE QG 4.420 . 5.304 3.583 3.302 3.706 . 0 0 "[ . 1 . 2 . 3]" 1
13 1 2 SER QB 1 16 ILE QG 4.298 . 5.157 4.574 3.305 5.161 0.004 16 0 "[ . 1 . 2 . 3]" 1
14 1 1 LYS HA 1 2 SER H 2.526 . 3.283 2.143 2.131 2.152 . 0 0 "[ . 1 . 2 . 3]" 1
15 1 1 LYS QB 1 2 SER H 3.127 . 4.065 3.487 3.364 3.588 . 0 0 "[ . 1 . 2 . 3]" 1
16 1 2 SER H 1 2 SER QB 2.850 . 3.705 2.869 2.588 3.305 . 0 0 "[ . 1 . 2 . 3]" 1
17 1 2 SER H 1 16 ILE QG 3.539 . 4.601 5.742 4.666 6.136 1.536 14 28 "[* ***********+**** *****-*****]" 1
18 1 1 LYS QG 1 2 SER H 3.539 . 4.601 4.463 3.716 4.609 0.008 1 0 "[ . 1 . 2 . 3]" 1
19 1 3 ILE HA 1 3 ILE MD 3.112 . 3.734 2.260 2.035 2.483 . 0 0 "[ . 1 . 2 . 3]" 1
20 1 3 ILE HA 1 3 ILE QG 3.189 . 3.827 3.203 3.146 3.258 . 0 0 "[ . 1 . 2 . 3]" 1
21 1 3 ILE HA 1 15 THR HB . . 4.001 3.610 3.131 4.004 0.003 28 0 "[ . 1 . 2 . 3]" 1
22 1 3 ILE HB 1 5 ILE MD . . 4.244 3.458 3.235 3.724 . 0 0 "[ . 1 . 2 . 3]" 1
23 1 3 ILE QG 1 3 ILE MG 2.822 . 3.386 2.219 2.167 2.268 . 0 0 "[ . 1 . 2 . 3]" 1
24 1 1 LYS HA 1 3 ILE QG 4.464 . 5.356 5.260 4.839 5.367 0.010 8 0 "[ . 1 . 2 . 3]" 1
25 1 3 ILE MG 1 5 ILE HB 4.363 . 5.236 4.459 4.276 4.618 . 0 0 "[ . 1 . 2 . 3]" 1
26 1 3 ILE MD 1 5 ILE MD 3.974 . 4.769 4.755 4.620 4.779 0.010 2 0 "[ . 1 . 2 . 3]" 1
27 1 1 LYS QD 1 3 ILE MD 3.941 . 4.729 3.225 2.198 4.738 0.009 15 0 "[ . 1 . 2 . 3]" 1
28 1 3 ILE HB 1 3 ILE MD 3.097 . 3.716 3.223 3.215 3.232 . 0 0 "[ . 1 . 2 . 3]" 1
29 1 3 ILE HB 1 4 ARG HA 3.456 . 4.147 4.186 4.158 4.200 0.053 22 0 "[ . 1 . 2 . 3]" 1
30 1 3 ILE MG 1 4 ARG HA 4.537 . 5.444 3.919 3.714 4.044 . 0 0 "[ . 1 . 2 . 3]" 1
31 1 2 SER HA 1 3 ILE H 2.635 . 3.425 2.164 2.142 2.202 . 0 0 "[ . 1 . 2 . 3]" 1
32 1 2 SER QB 1 3 ILE H 3.217 . 4.181 3.606 3.118 3.974 . 0 0 "[ . 1 . 2 . 3]" 1
33 1 3 ILE H 1 3 ILE HB 2.851 . 3.706 2.885 2.800 3.039 . 0 0 "[ . 1 . 2 . 3]" 1
34 1 3 ILE H 1 3 ILE MD 3.568 . 4.639 2.913 2.651 3.414 . 0 0 "[ . 1 . 2 . 3]" 1
35 1 3 ILE H 1 3 ILE QG 3.286 . 4.272 2.095 1.954 2.569 . 0 0 "[ . 1 . 2 . 3]" 1
36 1 4 ARG HA 1 4 ARG HE 3.349 . 4.019 3.208 1.992 3.984 . 0 0 "[ . 1 . 2 . 3]" 1
37 1 4 ARG HA 1 4 ARG QD 3.641 . 4.370 2.850 1.979 4.072 . 0 0 "[ . 1 . 2 . 3]" 1
38 1 4 ARG HA 1 4 ARG QG 3.426 . 4.111 2.441 2.055 3.072 . 0 0 "[ . 1 . 2 . 3]" 1
39 1 4 ARG HA 1 14 VAL QG 4.204 . 5.045 4.582 3.934 5.054 0.009 19 0 "[ . 1 . 2 . 3]" 1
40 1 4 ARG QB 1 4 ARG HE 3.960 . 4.720 3.283 1.990 4.062 . 0 0 "[ . 1 . 2 . 3]" 1
41 1 4 ARG QB 1 14 VAL QG 4.637 . 4.725 2.386 1.798 2.888 0.002 24 0 "[ . 1 . 2 . 3]" 1
42 1 4 ARG HA 1 5 ILE QG 4.372 . 5.246 3.809 3.724 3.937 . 0 0 "[ . 1 . 2 . 3]" 1
43 1 4 ARG QB 1 5 ILE QG 4.073 . 4.887 4.908 4.879 4.943 0.056 9 0 "[ . 1 . 2 . 3]" 1
44 1 4 ARG H 1 4 ARG QB 3.112 . 4.046 2.629 2.543 2.901 . 0 0 "[ . 1 . 2 . 3]" 1
45 1 3 ILE HA 1 4 ARG H 2.522 . 3.279 2.348 2.340 2.358 . 0 0 "[ . 1 . 2 . 3]" 1
46 1 3 ILE MD 1 4 ARG H 3.366 . 4.376 3.985 3.815 4.069 . 0 0 "[ . 1 . 2 . 3]" 1
47 1 3 ILE HB 1 4 ARG H 3.213 . 4.177 3.263 3.218 3.328 . 0 0 "[ . 1 . 2 . 3]" 1
48 1 5 ILE HA 1 5 ILE MD 3.828 . 4.037 4.131 4.114 4.143 0.105 21 0 "[ . 1 . 2 . 3]" 1
49 1 3 ILE MG 1 5 ILE QG 4.144 . 4.973 2.348 2.065 2.614 . 0 0 "[ . 1 . 2 . 3]" 1
50 1 3 ILE QG 1 5 ILE QG 3.884 . 4.149 4.176 4.153 4.195 0.046 20 0 "[ . 1 . 2 . 3]" 1
51 1 5 ILE MD 1 5 ILE MG 3.579 . 3.867 2.074 1.889 2.259 . 0 0 "[ . 1 . 2 . 3]" 1
52 1 3 ILE QG 1 5 ILE MG 3.845 . 4.614 4.632 4.622 4.644 0.030 12 0 "[ . 1 . 2 . 3]" 1
53 1 5 ILE MG 1 13 PHE QD 4.745 . 5.694 2.165 1.919 2.715 . 0 0 "[ . 1 . 2 . 3]" 1
54 1 5 ILE MD 1 13 PHE QE 4.423 . 5.308 4.358 3.042 5.223 . 0 0 "[ . 1 . 2 . 3]" 1
55 1 5 ILE MD 1 13 PHE QD 4.395 . 5.274 3.982 2.933 4.897 . 0 0 "[ . 1 . 2 . 3]" 1
56 1 5 ILE MD 1 13 PHE QB 4.317 . 5.181 4.347 3.961 4.704 . 0 0 "[ . 1 . 2 . 3]" 1
57 1 4 ARG QB 1 5 ILE H 3.403 . 4.424 3.915 3.808 4.033 . 0 0 "[ . 1 . 2 . 3]" 1
58 1 5 ILE H 1 5 ILE QG 3.434 . 4.464 1.977 1.886 2.114 . 0 0 "[ . 1 . 2 . 3]" 1
59 1 5 ILE H 1 5 ILE HB 3.056 . 3.973 3.644 3.560 3.729 . 0 0 "[ . 1 . 2 . 3]" 1
60 1 4 ARG HA 1 5 ILE H 3.274 . 4.257 2.326 2.320 2.332 . 0 0 "[ . 1 . 2 . 3]" 1
61 1 6 GLN HA 1 6 GLN QE 3.575 . 4.290 4.130 3.690 4.343 0.052 1 0 "[ . 1 . 2 . 3]" 1
62 1 5 ILE QG 1 6 GLN H 3.576 . 4.648 4.391 4.157 4.541 . 0 0 "[ . 1 . 2 . 3]" 1
63 1 5 ILE HB 1 6 GLN H 3.343 . 4.345 3.356 2.915 3.688 . 0 0 "[ . 1 . 2 . 3]" 1
64 1 6 GLN H 1 6 GLN QB 3.059 . 3.977 2.846 2.296 3.219 . 0 0 "[ . 1 . 2 . 3]" 1
65 1 6 GLN H 1 13 PHE HA 3.699 . 4.809 3.324 2.496 3.855 . 0 0 "[ . 1 . 2 . 3]" 1
66 1 6 GLN QB 1 6 GLN QE 3.181 . 4.135 2.528 1.879 3.390 . 0 0 "[ . 1 . 2 . 3]" 1
67 1 6 GLN QE 1 12 ALA MB 3.441 . 4.473 4.366 3.662 4.483 0.009 20 0 "[ . 1 . 2 . 3]" 1
68 1 7 ARG H 1 7 ARG HE 3.578 . 4.651 3.891 2.174 4.683 0.032 19 0 "[ . 1 . 2 . 3]" 1
69 1 6 GLN QB 1 7 ARG H 3.458 . 4.496 2.784 2.496 3.235 . 0 0 "[ . 1 . 2 . 3]" 1
70 1 6 GLN HA 1 7 ARG H 2.937 . 3.818 2.272 2.154 2.374 . 0 0 "[ . 1 . 2 . 3]" 1
71 1 7 ARG HA 1 8 GLY H 2.810 . 3.653 2.322 2.147 2.625 . 0 0 "[ . 1 . 2 . 3]" 1
72 1 9 PRO QB 1 10 GLY QA 4.223 . 5.068 3.916 3.387 4.088 . 0 0 "[ . 1 . 2 . 3]" 1
73 1 9 PRO HA 1 10 GLY H 2.825 . 3.672 2.444 2.153 3.576 . 0 0 "[ . 1 . 2 . 3]" 1
74 1 10 GLY H 1 11 ARG H 3.656 . 4.753 2.382 2.003 3.073 . 0 0 "[ . 1 . 2 . 3]" 1
75 1 9 PRO QB 1 10 GLY H 2.918 . 3.793 3.513 2.060 3.794 0.001 29 0 "[ . 1 . 2 . 3]" 1
76 1 7 ARG QB 1 11 ARG QB 4.013 . 4.456 4.418 4.186 4.473 0.017 2 0 "[ . 1 . 2 . 3]" 1
77 1 9 PRO HA 1 11 ARG H 3.380 . 4.395 4.003 3.600 4.394 . 0 0 "[ . 1 . 2 . 3]" 1
78 1 12 ALA HA 1 12 ALA MB 2.274 . 2.729 2.113 2.096 2.129 . 0 0 "[ . 1 . 2 . 3]" 1
79 1 12 ALA HA 1 13 PHE HA 4.456 . 5.347 4.394 4.355 4.471 . 0 0 "[ . 1 . 2 . 3]" 1
80 1 12 ALA HA 1 13 PHE QB 4.501 . 5.401 4.420 4.215 4.554 . 0 0 "[ . 1 . 2 . 3]" 1
81 1 12 ALA H 1 12 ALA MB 2.497 . 3.246 2.353 2.138 2.585 . 0 0 "[ . 1 . 2 . 3]" 1
82 1 6 GLN QE 1 12 ALA H 3.664 . 4.764 3.797 1.953 4.608 . 0 0 "[ . 1 . 2 . 3]" 1
83 1 13 PHE HA 1 13 PHE QD 3.514 . 4.217 2.301 1.998 2.808 . 0 0 "[ . 1 . 2 . 3]" 1
84 1 13 PHE HA 1 13 PHE QE 3.729 . 4.475 4.405 4.286 4.503 0.028 21 0 "[ . 1 . 2 . 3]" 1
85 1 13 PHE HA 1 13 PHE QB 2.576 . 3.091 2.384 2.329 2.464 . 0 0 "[ . 1 . 2 . 3]" 1
86 1 5 ILE HA 1 13 PHE HA 4.497 . 5.397 2.517 2.174 3.041 . 0 0 "[ . 1 . 2 . 3]" 1
87 1 5 ILE QG 1 13 PHE QB 4.125 . 4.950 4.886 4.709 4.977 0.027 21 0 "[ . 1 . 2 . 3]" 1
88 1 5 ILE HA 1 13 PHE QB 4.071 . 4.886 3.738 3.324 4.242 . 0 0 "[ . 1 . 2 . 3]" 1
89 1 13 PHE HA 1 14 VAL HB 5.116 . 5.756 4.969 4.509 5.734 . 0 0 "[ . 1 . 2 . 3]" 1
90 1 12 ALA HA 1 13 PHE H 2.339 . 3.040 2.413 2.242 2.475 . 0 0 "[ . 1 . 2 . 3]" 1
91 1 13 PHE H 1 13 PHE QB 2.457 . 3.194 2.486 2.321 2.729 . 0 0 "[ . 1 . 2 . 3]" 1
92 1 12 ALA MB 1 13 PHE H 2.772 . 3.604 2.435 2.236 2.816 . 0 0 "[ . 1 . 2 . 3]" 1
93 1 5 ILE QG 1 13 PHE QD 4.696 . 6.105 4.364 3.986 4.851 . 0 0 "[ . 1 . 2 . 3]" 1
94 1 5 ILE QG 1 13 PHE QE 4.954 . 6.440 4.977 4.600 5.658 . 0 0 "[ . 1 . 2 . 3]" 1
95 1 14 VAL HA 1 14 VAL QG 3.059 . 3.616 2.122 2.026 2.233 . 0 0 "[ . 1 . 2 . 3]" 1
96 1 4 ARG QG 1 14 VAL HB 4.413 . 5.295 4.314 2.954 5.313 0.017 9 0 "[ . 1 . 2 . 3]" 1
97 1 4 ARG QB 1 14 VAL HB 4.177 . 5.013 2.819 1.887 4.450 . 0 0 "[ . 1 . 2 . 3]" 1
98 1 4 ARG QD 1 14 VAL QG 4.654 . 5.585 4.077 2.963 4.946 . 0 0 "[ . 1 . 2 . 3]" 1
99 1 4 ARG QG 1 14 VAL QG 3.639 . 4.367 3.439 2.412 4.301 . 0 0 "[ . 1 . 2 . 3]" 1
100 1 13 PHE QB 1 14 VAL HA 4.655 . 5.585 4.161 4.020 4.302 . 0 0 "[ . 1 . 2 . 3]" 1
101 1 13 PHE HA 1 14 VAL HA 4.370 . 5.244 4.409 4.391 4.448 . 0 0 "[ . 1 . 2 . 3]" 1
102 1 13 PHE HA 1 14 VAL H 3.293 . 4.281 2.169 2.139 2.253 . 0 0 "[ . 1 . 2 . 3]" 1
103 1 5 ILE HA 1 14 VAL H 3.013 . 3.917 2.924 2.133 3.627 . 0 0 "[ . 1 . 2 . 3]" 1
104 1 13 PHE QB 1 14 VAL H 2.716 . 3.530 3.248 2.778 3.534 0.004 7 0 "[ . 1 . 2 . 3]" 1
105 1 14 VAL H 1 14 VAL HB 2.824 . 3.671 3.104 2.677 3.708 0.037 12 0 "[ . 1 . 2 . 3]" 1
106 1 14 VAL H 1 14 VAL QG 3.226 . 4.194 2.406 1.915 2.833 . 0 0 "[ . 1 . 2 . 3]" 1
107 1 4 ARG H 1 14 VAL H 3.636 . 4.727 3.897 3.315 4.258 . 0 0 "[ . 1 . 2 . 3]" 1
108 1 3 ILE MD 1 15 THR HA 3.428 . 4.114 3.090 2.513 3.445 . 0 0 "[ . 1 . 2 . 3]" 1
109 1 15 THR HA 1 15 THR MG 3.223 . 3.868 2.737 2.370 3.221 . 0 0 "[ . 1 . 2 . 3]" 1
110 1 3 ILE QG 1 15 THR HA 4.073 . 4.888 4.615 4.323 4.890 0.003 24 0 "[ . 1 . 2 . 3]" 1
111 1 15 THR HA 1 15 THR HB 2.784 . 3.077 2.390 2.337 2.524 . 0 0 "[ . 1 . 2 . 3]" 1
112 1 3 ILE HA 1 15 THR HA 3.852 . 4.622 2.206 1.985 2.384 . 0 0 "[ . 1 . 2 . 3]" 1
113 1 3 ILE MD 1 15 THR HB 4.073 . 4.887 2.631 1.928 3.238 . 0 0 "[ . 1 . 2 . 3]" 1
114 1 3 ILE QG 1 15 THR HB 4.038 . 4.846 4.446 4.056 4.845 . 0 0 "[ . 1 . 2 . 3]" 1
115 1 3 ILE HA 1 15 THR MG 4.287 . 5.144 4.028 3.238 4.780 . 0 0 "[ . 1 . 2 . 3]" 1
116 1 3 ILE MG 1 15 THR MG 4.099 . 4.918 2.435 1.792 3.601 0.008 28 0 "[ . 1 . 2 . 3]" 1
117 1 15 THR H 1 15 THR HB 3.097 . 4.025 3.722 3.126 3.961 . 0 0 "[ . 1 . 2 . 3]" 1
118 1 14 VAL HA 1 15 THR H 2.181 . 2.836 2.339 2.145 2.461 . 0 0 "[ . 1 . 2 . 3]" 1
119 1 15 THR H 1 15 THR HA 2.181 . 2.836 2.908 2.894 2.930 0.094 3 0 "[ . 1 . 2 . 3]" 1
120 1 14 VAL HB 1 15 THR H 3.224 . 4.192 3.389 2.254 4.198 0.006 3 0 "[ . 1 . 2 . 3]" 1
121 1 14 VAL QG 1 15 THR H 3.043 . 3.956 2.294 1.877 3.556 . 0 0 "[ . 1 . 2 . 3]" 1
122 1 16 ILE HA 1 16 ILE MG 3.170 . 3.804 2.322 2.175 3.192 . 0 0 "[ . 1 . 2 . 3]" 1
123 1 16 ILE HA 1 16 ILE QG 3.099 . 3.719 2.463 2.296 2.542 . 0 0 "[ . 1 . 2 . 3]" 1
124 1 2 SER QB 1 16 ILE MG 4.801 . 5.761 3.564 1.767 4.382 0.033 2 0 "[ . 1 . 2 . 3]" 1
125 1 16 ILE HB 1 16 ILE MD 3.097 . 3.716 2.227 2.032 2.481 . 0 0 "[ . 1 . 2 . 3]" 1
126 1 16 ILE HA 1 16 ILE MD 3.576 . 4.292 3.706 3.371 3.929 . 0 0 "[ . 1 . 2 . 3]" 1
127 1 15 THR HA 1 16 ILE H 2.200 . 2.860 2.239 2.137 2.392 . 0 0 "[ . 1 . 2 . 3]" 1
128 1 15 THR HB 1 16 ILE H 2.860 . 3.719 3.333 2.717 3.738 0.019 4 0 "[ . 1 . 2 . 3]" 1
129 1 16 ILE H 1 16 ILE HB 2.588 . 3.365 2.866 2.695 3.252 . 0 0 "[ . 1 . 2 . 3]" 1
130 1 16 ILE H 1 16 ILE QG 3.075 . 3.997 3.066 2.542 4.065 0.068 19 0 "[ . 1 . 2 . 3]" 1
131 1 16 ILE H 1 16 ILE MG 3.443 . 4.476 3.817 2.025 3.994 . 0 0 "[ . 1 . 2 . 3]" 1
132 1 1 LYS HA 1 17 GLY QA 3.810 . 4.572 3.081 2.588 3.424 . 0 0 "[ . 1 . 2 . 3]" 1
133 1 17 GLY H 1 17 GLY QA 2.418 . 3.143 2.452 2.366 2.503 . 0 0 "[ . 1 . 2 . 3]" 1
134 1 16 ILE HB 1 17 GLY H 3.097 . 4.026 3.796 3.536 4.031 0.004 13 0 "[ . 1 . 2 . 3]" 1
135 1 16 ILE QG 1 17 GLY H 3.438 . 4.469 3.989 1.955 4.283 . 0 0 "[ . 1 . 2 . 3]" 1
136 1 16 ILE MG 1 17 GLY H 3.221 . 4.187 2.226 1.917 3.758 . 0 0 "[ . 1 . 2 . 3]" 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 44
_Distance_constraint_stats_list.Viol_total 7.132
_Distance_constraint_stats_list.Viol_max 0.022
_Distance_constraint_stats_list.Viol_rms 0.0026
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0008
_Distance_constraint_stats_list.Viol_average_violations_only 0.0054
_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 0.093 0.013 2 0 "[ . 1 . 2 . 3]"
1 4 ARG 0.063 0.022 2 0 "[ . 1 . 2 . 3]"
1 8 GLY 0.082 0.018 23 0 "[ . 1 . 2 . 3]"
1 11 ARG 0.082 0.018 23 0 "[ . 1 . 2 . 3]"
1 14 VAL 0.063 0.022 2 0 "[ . 1 . 2 . 3]"
1 16 ILE 0.093 0.013 2 0 "[ . 1 . 2 . 3]"
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 2.003 1.790 2.313 0.013 16 0 "[ . 1 . 2 . 3]" 2
2 1 4 ARG N 1 14 VAL O 2.900 2.500 3.300 2.878 2.632 3.217 . 0 0 "[ . 1 . 2 . 3]" 2
3 1 4 ARG O 1 14 VAL H 2.050 . 2.300 2.116 1.821 2.322 0.022 2 0 "[ . 1 . 2 . 3]" 2
4 1 4 ARG O 1 14 VAL N 2.900 2.500 3.300 2.969 2.647 3.302 0.002 2 0 "[ . 1 . 2 . 3]" 2
5 1 2 SER H 1 16 ILE O 2.050 . 2.300 2.251 2.112 2.310 0.010 24 0 "[ . 1 . 2 . 3]" 2
6 1 2 SER N 1 16 ILE O 2.900 2.500 3.300 3.135 3.007 3.238 . 0 0 "[ . 1 . 2 . 3]" 2
7 1 2 SER O 1 16 ILE H 2.050 . 2.300 2.112 1.787 2.309 0.013 2 0 "[ . 1 . 2 . 3]" 2
8 1 2 SER O 1 16 ILE N 2.900 2.500 3.300 2.882 2.646 3.108 . 0 0 "[ . 1 . 2 . 3]" 2
9 1 8 GLY O 1 11 ARG H 2.050 . 2.300 2.236 1.886 2.318 0.018 23 0 "[ . 1 . 2 . 3]" 2
10 1 8 GLY O 1 11 ARG N 2.900 2.500 3.300 3.001 2.736 3.276 . 0 0 "[ . 1 . 2 . 3]" 2
stop_
save_
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