NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
640241 |
6rro   |
34402 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_6rro
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 130
_Distance_constraint_stats_list.Viol_count 249
_Distance_constraint_stats_list.Viol_total 476.089
_Distance_constraint_stats_list.Viol_max 0.539
_Distance_constraint_stats_list.Viol_rms 0.0496
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0092
_Distance_constraint_stats_list.Viol_average_violations_only 0.0956
_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 PHE 1.012 0.131 16 0 "[ . 1 . 2]"
1 3 ILE 1.827 0.109 1 0 "[ . 1 . 2]"
1 4 VAL 0.362 0.109 1 0 "[ . 1 . 2]"
1 5 LYS 0.944 0.243 17 0 "[ . 1 . 2]"
1 6 ARG 1.016 0.071 9 0 "[ . 1 . 2]"
1 7 PHE 10.669 0.539 14 4 "[ . 1 -*+. *2]"
1 8 LYS 1.016 0.291 19 0 "[ . 1 . 2]"
1 9 ILE 2.032 0.087 1 0 "[ . 1 . 2]"
1 10 LEU 5.570 0.222 8 0 "[ . 1 . 2]"
1 11 VAL 0.923 0.295 18 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 3 ILE MG 1 6 ARG H . . 4.770 4.738 4.545 4.797 0.027 14 0 "[ . 1 . 2]" 1
2 1 5 LYS HG2 1 6 ARG H . . 4.930 4.358 2.231 4.924 . 0 0 "[ . 1 . 2]" 1
3 1 6 ARG HA 1 9 ILE MD . . 3.620 2.347 1.951 3.037 . 0 0 "[ . 1 . 2]" 1
4 1 3 ILE HG13 1 3 ILE MG . . 3.700 2.983 2.229 3.203 . 0 0 "[ . 1 . 2]" 1
5 1 3 ILE HG12 1 3 ILE MG . . 3.540 2.481 2.193 3.196 . 0 0 "[ . 1 . 2]" 1
6 1 3 ILE MG 1 4 VAL H . . 3.930 3.287 3.125 3.541 . 0 0 "[ . 1 . 2]" 1
7 1 3 ILE HA 1 3 ILE MG . . 3.240 2.346 2.215 2.397 . 0 0 "[ . 1 . 2]" 1
8 1 3 ILE MD 1 3 ILE MG . . 2.400 2.133 1.917 2.420 0.020 17 0 "[ . 1 . 2]" 1
9 1 3 ILE H 1 3 ILE MG . . 4.120 3.764 3.753 3.771 . 0 0 "[ . 1 . 2]" 1
10 1 6 ARG HA 1 9 ILE HB . . 4.010 2.730 2.638 2.826 . 0 0 "[ . 1 . 2]" 1
11 1 6 ARG HA 1 6 ARG HG2 . . 4.200 2.775 2.114 4.223 0.023 14 0 "[ . 1 . 2]" 1
12 1 6 ARG HA 1 6 ARG QD . . 3.770 2.968 1.990 3.797 0.027 15 0 "[ . 1 . 2]" 1
13 1 4 VAL HA 1 4 VAL MG2 . . 3.380 2.370 2.304 2.434 . 0 0 "[ . 1 . 2]" 1
14 1 6 ARG HA 1 9 ILE MG . . 4.010 4.022 3.877 4.081 0.071 9 0 "[ . 1 . 2]" 1
15 1 9 ILE MD 1 9 ILE MG . . 2.400 2.238 1.909 2.399 . 0 0 "[ . 1 . 2]" 1
16 1 9 ILE HA 1 9 ILE MG . . 3.230 2.398 2.313 2.498 . 0 0 "[ . 1 . 2]" 1
17 1 9 ILE H 1 9 ILE MG . . 3.680 3.754 3.698 3.767 0.087 1 0 "[ . 1 . 2]" 1
18 1 10 LEU HA 1 10 LEU QD . . 3.370 2.787 2.552 3.129 . 0 0 "[ . 1 . 2]" 1
19 1 7 PHE HA 1 10 LEU QD . . 3.910 2.367 1.897 3.171 . 0 0 "[ . 1 . 2]" 1
20 1 10 LEU H 1 10 LEU QD . . 4.050 3.054 1.991 3.656 . 0 0 "[ . 1 . 2]" 1
21 1 4 VAL H 1 4 VAL MG2 . . 3.460 2.043 1.927 2.310 . 0 0 "[ . 1 . 2]" 1
22 1 4 VAL H 1 4 VAL HB . . 3.430 2.615 2.522 2.697 . 0 0 "[ . 1 . 2]" 1
23 1 3 ILE HB 1 4 VAL H . . 3.690 2.353 2.143 2.804 . 0 0 "[ . 1 . 2]" 1
24 1 9 ILE HG12 1 9 ILE MG . . 3.540 2.261 2.101 2.410 . 0 0 "[ . 1 . 2]" 1
25 1 9 ILE HA 1 9 ILE MD . . 4.010 3.853 3.796 3.880 . 0 0 "[ . 1 . 2]" 1
26 1 9 ILE HB 1 9 ILE MD . . 3.400 2.230 2.132 2.414 . 0 0 "[ . 1 . 2]" 1
27 1 9 ILE H 1 9 ILE MD . . 4.320 3.383 3.154 3.665 . 0 0 "[ . 1 . 2]" 1
28 1 3 ILE HA 1 3 ILE HG13 . . 4.120 3.054 2.564 3.766 . 0 0 "[ . 1 . 2]" 1
29 1 3 ILE HA 1 3 ILE HG12 . . 3.860 2.780 2.491 3.297 . 0 0 "[ . 1 . 2]" 1
30 1 3 ILE HA 1 6 ARG QB . . 4.150 2.854 2.256 4.158 0.008 14 0 "[ . 1 . 2]" 1
31 1 8 LYS QD 1 8 LYS HG3 . . 2.780 2.355 2.152 2.530 . 0 0 "[ . 1 . 2]" 1
32 1 4 VAL MG2 1 5 LYS H . . 4.370 3.795 3.675 3.937 . 0 0 "[ . 1 . 2]" 1
33 1 4 VAL H 1 5 LYS H . . 3.530 2.805 2.723 2.913 . 0 0 "[ . 1 . 2]" 1
34 1 5 LYS H 1 5 LYS QD . . 4.610 3.998 2.847 4.626 0.016 11 0 "[ . 1 . 2]" 1
35 1 4 VAL HB 1 5 LYS H . . 3.680 2.606 2.199 2.984 . 0 0 "[ . 1 . 2]" 1
36 1 5 LYS H 1 5 LYS HG2 . . 4.580 3.599 1.998 4.612 0.032 10 0 "[ . 1 . 2]" 1
37 1 5 LYS H 1 6 ARG H . . 3.660 2.765 2.662 2.861 . 0 0 "[ . 1 . 2]" 1
38 1 5 LYS H 1 5 LYS HB3 . . 3.570 3.173 2.193 3.589 0.019 6 0 "[ . 1 . 2]" 1
39 1 2 PHE HA 1 5 LYS H . . 4.520 3.917 3.431 4.596 0.076 10 0 "[ . 1 . 2]" 1
40 1 5 LYS H 1 5 LYS HG3 . . 4.010 3.667 2.851 4.147 0.137 15 0 "[ . 1 . 2]" 1
41 1 5 LYS H 1 5 LYS HB2 . . 3.310 2.395 2.062 3.553 0.243 17 0 "[ . 1 . 2]" 1
42 1 5 LYS HA 1 5 LYS QD . . 4.410 3.227 2.117 4.403 . 0 0 "[ . 1 . 2]" 1
43 1 4 VAL HA 1 7 PHE HB3 . . 4.140 3.300 2.692 3.679 . 0 0 "[ . 1 . 2]" 1
44 1 4 VAL HA 1 7 PHE HB2 . . 3.930 3.299 3.073 3.721 . 0 0 "[ . 1 . 2]" 1
45 1 9 ILE HA 1 9 ILE HG12 . . 3.730 2.677 2.464 2.789 . 0 0 "[ . 1 . 2]" 1
46 1 9 ILE HA 1 9 ILE HG13 . . 3.900 2.750 2.620 2.946 . 0 0 "[ . 1 . 2]" 1
47 1 8 LYS HB3 1 8 LYS QD . . 3.660 2.296 2.009 2.909 . 0 0 "[ . 1 . 2]" 1
48 1 6 ARG H 1 6 ARG HG3 . . 4.320 3.387 2.390 4.303 . 0 0 "[ . 1 . 2]" 1
49 1 3 ILE HA 1 6 ARG H . . 4.420 3.614 3.490 3.715 . 0 0 "[ . 1 . 2]" 1
50 1 6 ARG H 1 6 ARG QB . . 3.140 2.259 2.043 2.529 . 0 0 "[ . 1 . 2]" 1
51 1 6 ARG H 1 6 ARG HG2 . . 4.020 3.227 2.246 4.072 0.052 8 0 "[ . 1 . 2]" 1
52 1 6 ARG H 1 6 ARG QD . . 4.690 3.806 2.260 4.683 . 0 0 "[ . 1 . 2]" 1
53 1 6 ARG H 1 6 ARG HE . . 5.070 4.578 3.382 5.077 0.007 19 0 "[ . 1 . 2]" 1
54 1 6 ARG H 1 7 PHE H . . 3.570 2.818 2.615 2.954 . 0 0 "[ . 1 . 2]" 1
55 1 8 LYS HB3 1 8 LYS QE . . 4.880 3.407 2.045 4.077 . 0 0 "[ . 1 . 2]" 1
56 1 5 LYS H 1 5 LYS QE . . 5.500 4.866 3.740 5.504 0.004 11 0 "[ . 1 . 2]" 1
57 1 10 LEU HB3 1 10 LEU HG . . 2.760 2.567 2.521 2.623 . 0 0 "[ . 1 . 2]" 1
58 1 7 PHE HA 1 10 LEU HB3 . . 4.320 3.071 2.325 4.326 0.006 3 0 "[ . 1 . 2]" 1
59 1 10 LEU HA 1 10 LEU HG . . 4.210 3.245 2.312 3.654 . 0 0 "[ . 1 . 2]" 1
60 1 8 LYS HA 1 8 LYS HG2 . . 3.800 2.656 2.254 3.815 0.015 13 0 "[ . 1 . 2]" 1
61 1 8 LYS HA 1 8 LYS QD . . 4.740 3.193 2.273 4.536 . 0 0 "[ . 1 . 2]" 1
62 1 8 LYS HA 1 8 LYS QE . . 5.210 4.282 2.647 4.888 . 0 0 "[ . 1 . 2]" 1
63 1 8 LYS HA 1 11 VAL MG1 . . 3.700 3.347 2.034 3.707 0.007 1 0 "[ . 1 . 2]" 1
64 1 8 LYS HA 1 8 LYS HG3 . . 3.920 3.476 2.731 3.743 . 0 0 "[ . 1 . 2]" 1
65 1 7 PHE HA 1 7 PHE QE . . 5.500 4.324 4.197 4.422 . 0 0 "[ . 1 . 2]" 1
66 1 5 LYS HB3 1 5 LYS QD . . 3.630 2.494 1.982 3.483 . 0 0 "[ . 1 . 2]" 1
67 1 11 VAL HA 1 11 VAL MG2 . . 3.510 3.080 2.371 3.203 . 0 0 "[ . 1 . 2]" 1
68 1 9 ILE HG13 1 9 ILE MG . . 3.660 3.171 3.145 3.203 . 0 0 "[ . 1 . 2]" 1
69 1 6 ARG HA 1 9 ILE H . . 4.360 3.570 3.365 3.737 . 0 0 "[ . 1 . 2]" 1
70 1 9 ILE H 1 9 ILE HG12 . . 3.950 3.733 3.557 3.938 . 0 0 "[ . 1 . 2]" 1
71 1 9 ILE H 1 9 ILE HB . . 3.190 2.455 2.324 2.507 . 0 0 "[ . 1 . 2]" 1
72 1 9 ILE H 1 9 ILE HG13 . . 3.530 2.339 2.188 2.647 . 0 0 "[ . 1 . 2]" 1
73 1 9 ILE MG 1 10 LEU H . . 3.910 3.374 2.782 3.608 . 0 0 "[ . 1 . 2]" 1
74 1 9 ILE HB 1 10 LEU H . . 3.640 2.658 2.316 2.873 . 0 0 "[ . 1 . 2]" 1
75 1 10 LEU H 1 10 LEU HB3 . . 3.610 2.515 2.048 3.534 . 0 0 "[ . 1 . 2]" 1
76 1 10 LEU H 1 10 LEU HG . . 3.710 3.558 3.233 3.831 0.121 13 0 "[ . 1 . 2]" 1
77 1 7 PHE HA 1 10 LEU H . . 4.260 3.376 3.153 3.666 . 0 0 "[ . 1 . 2]" 1
78 1 9 ILE H 1 10 LEU H . . 3.450 2.552 2.369 2.708 . 0 0 "[ . 1 . 2]" 1
79 1 10 LEU H 1 10 LEU HB2 . . 3.340 2.998 2.168 3.430 0.090 18 0 "[ . 1 . 2]" 1
80 1 2 PHE QD 1 3 ILE HA . . 4.860 4.165 3.110 4.867 0.007 13 0 "[ . 1 . 2]" 1
81 1 2 PHE HA 1 2 PHE QD . . 4.430 3.060 2.047 3.717 . 0 0 "[ . 1 . 2]" 1
82 1 4 VAL H 1 4 VAL MG1 . . 3.970 3.763 3.756 3.766 . 0 0 "[ . 1 . 2]" 1
83 1 4 VAL MG1 1 5 LYS H . . 4.080 3.492 3.064 3.764 . 0 0 "[ . 1 . 2]" 1
84 1 4 VAL HA 1 4 VAL MG1 . . 3.280 2.309 2.240 2.388 . 0 0 "[ . 1 . 2]" 1
85 1 4 VAL MG1 1 8 LYS QE . . 3.900 3.287 2.081 3.915 0.015 13 0 "[ . 1 . 2]" 1
86 1 4 VAL MG1 1 5 LYS HA . . 4.050 3.549 3.233 3.748 . 0 0 "[ . 1 . 2]" 1
87 1 5 LYS HA 1 5 LYS QE . . 5.290 3.970 2.475 5.310 0.020 17 0 "[ . 1 . 2]" 1
88 1 6 ARG HA 1 6 ARG HE . . 4.610 4.002 2.094 4.641 0.031 8 0 "[ . 1 . 2]" 1
89 1 6 ARG QB 1 6 ARG HE . . 3.960 2.972 1.933 3.970 0.010 3 0 "[ . 1 . 2]" 1
90 1 2 PHE HA 1 2 PHE QE . . 5.500 4.911 4.243 5.631 0.131 16 0 "[ . 1 . 2]" 1
91 1 10 LEU HB2 1 10 LEU HG . . 2.790 3.000 2.984 3.012 0.222 8 0 "[ . 1 . 2]" 1
92 1 7 PHE HA 1 10 LEU HB2 . . 4.230 3.714 2.666 4.269 0.039 5 0 "[ . 1 . 2]" 1
93 1 11 VAL HA 1 11 VAL MG1 . . 3.460 2.447 2.232 3.188 . 0 0 "[ . 1 . 2]" 1
94 1 11 VAL H 1 11 VAL MG1 . . 3.500 2.356 1.936 2.633 . 0 0 "[ . 1 . 2]" 1
95 1 8 LYS H 1 8 LYS HG2 . . 4.220 2.858 2.167 3.820 . 0 0 "[ . 1 . 2]" 1
96 1 8 LYS H 1 8 LYS QD . . 4.210 4.108 3.705 4.214 0.004 6 0 "[ . 1 . 2]" 1
97 1 7 PHE HB3 1 8 LYS H . . 3.840 2.266 2.206 2.654 . 0 0 "[ . 1 . 2]" 1
98 1 8 LYS H 1 8 LYS HB3 . . 3.550 3.391 2.356 3.585 0.035 7 0 "[ . 1 . 2]" 1
99 1 8 LYS H 1 8 LYS QE . . 5.500 4.743 3.319 5.291 . 0 0 "[ . 1 . 2]" 1
100 1 8 LYS H 1 9 ILE H . . 3.590 2.785 2.597 2.869 . 0 0 "[ . 1 . 2]" 1
101 1 8 LYS H 1 8 LYS HB2 . . 3.300 2.502 2.260 3.591 0.291 19 0 "[ . 1 . 2]" 1
102 1 5 LYS HA 1 8 LYS H . . 4.150 3.841 3.691 3.987 . 0 0 "[ . 1 . 2]" 1
103 1 8 LYS H 1 8 LYS HG3 . . 3.600 3.246 2.486 3.601 0.001 20 0 "[ . 1 . 2]" 1
104 1 7 PHE HB2 1 8 LYS H . . 3.570 3.390 3.352 3.582 0.012 8 0 "[ . 1 . 2]" 1
105 1 3 ILE MD 1 4 VAL H . . 4.350 4.304 4.043 4.459 0.109 1 0 "[ . 1 . 2]" 1
106 1 3 ILE HA 1 3 ILE MD . . 3.750 3.467 1.959 3.845 0.095 17 0 "[ . 1 . 2]" 1
107 1 3 ILE H 1 3 ILE MD . . 4.320 3.212 2.693 3.678 . 0 0 "[ . 1 . 2]" 1
108 1 7 PHE QD 1 10 LEU QD . . 3.730 2.834 2.356 3.557 . 0 0 "[ . 1 . 2]" 1
109 1 7 PHE HA 1 7 PHE QD . . 3.290 2.480 2.141 2.747 . 0 0 "[ . 1 . 2]" 1
110 1 7 PHE QD 1 11 VAL MG1 . . 3.420 3.270 2.909 3.427 0.007 12 0 "[ . 1 . 2]" 1
111 1 7 PHE H 1 7 PHE QD . . 3.810 3.850 3.825 3.930 0.120 14 0 "[ . 1 . 2]" 1
112 1 4 VAL HA 1 7 PHE H . . 4.280 3.790 3.455 4.108 . 0 0 "[ . 1 . 2]" 1
113 1 7 PHE H 1 7 PHE HB3 . . 3.320 2.951 2.897 2.966 . 0 0 "[ . 1 . 2]" 1
114 1 7 PHE H 1 7 PHE QE . . 5.500 5.979 5.963 6.039 0.539 14 4 "[ . 1 -*+. *2]" 1
115 1 7 PHE H 1 7 PHE HB2 . . 3.510 2.186 2.178 2.227 . 0 0 "[ . 1 . 2]" 1
116 1 5 LYS HB2 1 5 LYS QD . . 3.740 2.736 1.975 3.330 . 0 0 "[ . 1 . 2]" 1
117 1 10 LEU QD 1 11 VAL H . . 4.480 3.499 3.257 3.906 . 0 0 "[ . 1 . 2]" 1
118 1 10 LEU HB3 1 11 VAL H . . 4.180 3.285 3.014 3.589 . 0 0 "[ . 1 . 2]" 1
119 1 11 VAL H 1 11 VAL HB . . 4.050 3.529 2.732 3.680 . 0 0 "[ . 1 . 2]" 1
120 1 11 VAL H 1 11 VAL MG2 . . 3.480 2.322 1.936 3.775 0.295 18 0 "[ . 1 . 2]" 1
121 1 10 LEU H 1 11 VAL H . . 3.760 2.655 2.493 2.887 . 0 0 "[ . 1 . 2]" 1
122 1 10 LEU HB2 1 11 VAL H . . 4.230 3.736 2.608 4.236 0.006 10 0 "[ . 1 . 2]" 1
123 1 3 ILE H 1 3 ILE HG13 . . 3.610 2.398 1.981 3.522 . 0 0 "[ . 1 . 2]" 1
124 1 3 ILE H 1 3 ILE HG12 . . 3.920 3.127 1.937 3.872 . 0 0 "[ . 1 . 2]" 1
125 1 2 PHE HB3 1 3 ILE H . . 4.230 3.460 2.151 4.303 0.073 11 0 "[ . 1 . 2]" 1
126 1 3 ILE H 1 4 VAL H . . 3.700 2.829 2.565 3.013 . 0 0 "[ . 1 . 2]" 1
127 1 3 ILE H 1 3 ILE HB . . 3.250 2.586 2.472 2.700 . 0 0 "[ . 1 . 2]" 1
128 1 2 PHE HB2 1 3 ILE H . . 4.680 3.635 2.091 4.582 . 0 0 "[ . 1 . 2]" 1
129 1 8 LYS QE 1 8 LYS HG3 . . 3.720 2.575 2.019 3.511 . 0 0 "[ . 1 . 2]" 1
130 1 5 LYS HA 1 8 LYS HG3 . . 4.330 3.862 3.093 4.332 0.002 1 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 18
_Distance_constraint_stats_list.Viol_count 360
_Distance_constraint_stats_list.Viol_total 3005.276
_Distance_constraint_stats_list.Viol_max 0.706
_Distance_constraint_stats_list.Viol_rms 0.1749
_Distance_constraint_stats_list.Viol_average_all_restraints 0.4174
_Distance_constraint_stats_list.Viol_average_violations_only 0.4174
_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 PHE 28.238 0.702 14 18 "[*** *********+*** -*]"
1 3 ILE 21.380 0.701 13 11 "[** *** * 1 -+ . ***]"
1 4 VAL 30.532 0.706 8 18 "[*******+**** *-****]"
1 5 LYS 31.332 0.703 15 20 [**-***********+*****]
1 6 ARG 42.976 0.702 14 18 "[*** *********+*** -*]"
1 7 PHE 45.424 0.705 6 16 "[*****+** ***-*. ***]"
1 8 LYS 30.532 0.706 8 18 "[*******+**** *-****]"
1 9 ILE 31.332 0.703 15 20 [**-***********+*****]
1 10 LEU 14.738 0.454 3 0 "[ . 1 . 2]"
1 11 VAL 24.044 0.705 6 15 "[*****+** ***-*. **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 7 PHE O 1 11 VAL H . . 1.700 2.000 1.793 2.199 0.499 8 0 "[ . 1 . 2]" 2
2 1 7 PHE C 1 11 VAL H . . 2.600 3.189 3.020 3.305 0.705 6 15 "[*****+** ***-*. **2]" 2
3 1 7 PHE O 1 11 VAL N . . 2.600 2.913 2.743 3.158 0.558 8 1 "[ . + 1 . 2]" 2
4 1 6 ARG O 1 10 LEU H . . 1.700 1.870 1.787 2.060 0.360 14 0 "[ . 1 . 2]" 2
5 1 6 ARG C 1 10 LEU H . . 2.600 3.011 2.961 3.054 0.454 3 0 "[ . 1 . 2]" 2
6 1 6 ARG O 1 10 LEU N . . 2.600 2.756 2.707 2.829 0.229 14 0 "[ . 1 . 2]" 2
7 1 5 LYS O 1 9 ILE H . . 1.700 2.169 2.014 2.208 0.508 13 7 "[ - . * 1 *+*. * *2]" 2
8 1 5 LYS C 1 9 ILE H . . 2.600 3.254 3.136 3.303 0.703 15 20 [******-*******+*****] 2
9 1 5 LYS O 1 9 ILE N . . 2.600 3.044 2.874 3.136 0.536 14 3 "[ . 1 +- * 2]" 2
10 1 4 VAL O 1 8 LYS H . . 1.700 2.127 1.798 2.202 0.502 15 5 "[ * . ** +- 2]" 2
11 1 4 VAL C 1 8 LYS H . . 2.600 3.213 2.932 3.306 0.706 8 18 "[**-****+**** ******]" 2
12 1 4 VAL O 1 8 LYS N . . 2.600 3.087 2.747 3.172 0.572 2 11 "[ + ** * *-* ** * *]" 2
13 1 3 ILE O 1 7 PHE H . . 1.700 1.937 1.790 2.147 0.447 13 0 "[ . 1 . 2]" 2
14 1 3 ILE C 1 7 PHE H . . 2.600 3.130 2.905 3.301 0.701 13 11 "[** *** * 1 -+ . ***]" 2
15 1 3 ILE O 1 7 PHE N . . 2.600 2.902 2.740 3.115 0.515 13 1 "[ . 1 + . 2]" 2
16 1 2 PHE O 1 6 ARG H . . 1.700 2.078 1.864 2.205 0.505 11 6 "[ * . ** 1+ . * -2]" 2
17 1 2 PHE C 1 6 ARG H . . 2.600 3.212 3.079 3.302 0.702 14 18 "[-** *********+*** **]" 2
18 1 2 PHE O 1 6 ARG N . . 2.600 3.022 2.836 3.170 0.570 2 2 "[ + . 1- . 2]" 2
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