Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
424130 | 2fqa RC | 6952 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2fqa
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 179
_Distance_constraint_stats_list.Viol_count 577
_Distance_constraint_stats_list.Viol_total 1203.304
_Distance_constraint_stats_list.Viol_max 0.422
_Distance_constraint_stats_list.Viol_rms 0.0499
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0168
_Distance_constraint_stats_list.Viol_average_violations_only 0.1043
_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 ALA 0.113 0.033 2 0 "[ . 1 . 2]"
1 3 ILE 2.212 0.157 3 0 "[ . 1 . 2]"
1 4 SER 4.943 0.204 4 0 "[ . 1 . 2]"
1 5 CYS 8.748 0.289 10 0 "[ . 1 . 2]"
1 6 GLY 4.483 0.289 10 0 "[ . 1 . 2]"
1 7 GLU 4.199 0.240 20 0 "[ . 1 . 2]"
1 8 THR 3.362 0.240 20 0 "[ . 1 . 2]"
1 9 CYS 3.065 0.220 15 0 "[ . 1 . 2]"
1 10 PHE 5.235 0.220 15 0 "[ . 1 . 2]"
1 11 LYS 0.235 0.235 1 0 "[ . 1 . 2]"
1 12 PHE 1.949 0.155 15 0 "[ . 1 . 2]"
1 13 LYS 5.065 0.289 1 0 "[ . 1 . 2]"
1 14 CYS 0.527 0.090 16 0 "[ . 1 . 2]"
1 15 TYR 1.253 0.119 16 0 "[ . 1 . 2]"
1 16 THR 1.375 0.190 10 0 "[ . 1 . 2]"
1 17 PRO 0.596 0.121 15 0 "[ . 1 . 2]"
1 18 ARG 3.910 0.422 17 0 "[ . 1 . 2]"
1 19 CYS 2.615 0.306 17 0 "[ . 1 . 2]"
1 20 SER 5.768 0.261 3 0 "[ . 1 . 2]"
1 21 CYS 6.780 0.289 1 0 "[ . 1 . 2]"
1 22 SER 9.457 0.341 2 0 "[ . 1 . 2]"
1 23 TYR 1.210 0.120 6 0 "[ . 1 . 2]"
1 24 PRO 1.210 0.120 6 0 "[ . 1 . 2]"
1 25 VAL 7.735 0.341 2 0 "[ . 1 . 2]"
1 26 CYS 7.569 0.265 4 0 "[ . 1 . 2]"
1 27 LYS 2.921 0.271 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 18 ARG QG 1 19 CYS H 4.500 4.500 7.000 4.555 4.379 4.997 0.121 16 0 "[ . 1 . 2]" 1
2 1 18 ARG QG 1 19 CYS HA 4.500 4.500 7.000 4.644 4.437 5.990 0.063 6 0 "[ . 1 . 2]" 1
3 1 13 LYS QG 1 14 CYS H 0.000 . 5.000 3.975 2.813 4.585 . 0 0 "[ . 1 . 2]" 1
4 1 23 TYR QD 1 24 PRO HB2 0.000 . 5.000 4.739 3.888 5.120 0.120 6 0 "[ . 1 . 2]" 1
5 1 9 CYS QB 1 12 PHE H 0.000 . 7.500 5.216 3.869 6.256 . 0 0 "[ . 1 . 2]" 1
6 1 14 CYS HB2 1 16 THR H 0.000 . 5.000 4.778 4.235 5.090 0.090 16 0 "[ . 1 . 2]" 1
7 1 10 PHE H 1 13 LYS H 0.000 . 7.500 5.815 4.627 6.346 . 0 0 "[ . 1 . 2]" 1
8 1 16 THR HB 1 19 CYS HB2 0.000 . 5.000 3.108 1.864 4.317 . 0 0 "[ . 1 . 2]" 1
9 1 12 PHE HA 1 23 TYR QD 0.000 . 7.000 5.778 4.847 6.324 . 0 0 "[ . 1 . 2]" 1
10 1 12 PHE HA 1 15 TYR QD 0.000 . 5.000 5.050 4.948 5.119 0.119 16 0 "[ . 1 . 2]" 1
11 1 10 PHE HA 1 23 TYR QD 0.000 . 5.500 3.687 1.600 4.472 . 0 0 "[ . 1 . 2]" 1
12 1 24 PRO QD 1 25 VAL MG1 0.000 . 7.500 4.765 4.598 4.913 . 0 0 "[ . 1 . 2]" 1
13 1 24 PRO QD 1 25 VAL MG2 0.000 . 7.500 2.234 1.944 2.488 . 0 0 "[ . 1 . 2]" 1
14 1 10 PHE H 1 11 LYS H 0.000 . 5.000 3.089 2.328 4.464 . 0 0 "[ . 1 . 2]" 1
15 1 11 LYS H 1 12 PHE H 0.000 . 5.000 3.881 3.462 4.428 . 0 0 "[ . 1 . 2]" 1
16 1 11 LYS H 1 13 LYS H 0.000 . 5.000 4.205 3.787 5.235 0.235 1 0 "[ . 1 . 2]" 1
17 1 8 THR HB 1 10 PHE H 0.000 . 5.000 4.403 4.012 4.647 . 0 0 "[ . 1 . 2]" 1
18 1 8 THR MG 1 10 PHE QD 0.000 . 7.000 4.462 3.944 5.041 . 0 0 "[ . 1 . 2]" 1
19 1 10 PHE QD 1 24 PRO HB3 0.000 . 7.000 3.693 3.219 5.032 . 0 0 "[ . 1 . 2]" 1
20 1 10 PHE QD 1 24 PRO HB2 0.000 . 7.000 3.498 3.201 4.547 . 0 0 "[ . 1 . 2]" 1
21 1 10 PHE QD 1 24 PRO HG2 0.000 . 7.000 5.322 4.947 6.409 . 0 0 "[ . 1 . 2]" 1
22 1 10 PHE QD 1 24 PRO HG3 0.000 . 7.000 5.057 4.425 6.435 . 0 0 "[ . 1 . 2]" 1
23 1 23 TYR QD 1 24 PRO HB3 0.000 . 7.000 3.354 2.774 3.540 . 0 0 "[ . 1 . 2]" 1
24 1 22 SER HB2 1 27 LYS QG 0.000 . 7.000 5.182 2.758 6.706 . 0 0 "[ . 1 . 2]" 1
25 1 12 PHE QD 1 15 TYR HA 0.000 . 7.000 6.295 5.195 7.116 0.116 2 0 "[ . 1 . 2]" 1
26 1 2 ALA HA 1 16 THR MG 3.620 . 5.440 4.541 2.377 5.473 0.033 2 0 "[ . 1 . 2]" 1
27 1 3 ILE H 1 3 ILE HA 2.270 . 2.740 2.851 2.765 2.897 0.157 3 0 "[ . 1 . 2]" 1
28 1 3 ILE H 1 3 ILE HB 2.285 . 2.770 2.648 2.536 2.770 . 16 0 "[ . 1 . 2]" 1
29 1 3 ILE H 1 3 ILE MG 3.265 . 4.730 3.522 1.994 3.811 . 0 0 "[ . 1 . 2]" 1
30 1 3 ILE H 1 3 ILE QG 3.610 . 5.420 2.377 1.805 4.075 . 0 0 "[ . 1 . 2]" 1
31 1 3 ILE H 1 3 ILE MD 3.280 . 4.760 3.413 1.923 4.163 . 0 0 "[ . 1 . 2]" 1
32 1 3 ILE HA 1 3 ILE MD 3.235 . 4.670 2.966 1.835 3.923 . 0 0 "[ . 1 . 2]" 1
33 1 4 SER H 1 4 SER HB2 2.580 . 3.360 2.538 2.326 2.766 . 0 0 "[ . 1 . 2]" 1
34 1 4 SER H 1 4 SER HB3 2.580 . 3.360 3.479 2.527 3.564 0.204 4 0 "[ . 1 . 2]" 1
35 1 4 SER H 1 4 SER QB 2.450 . 3.100 2.468 2.296 2.662 . 0 0 "[ . 1 . 2]" 1
36 1 4 SER H 1 16 THR HB 3.030 . 4.260 4.065 2.737 4.450 0.190 10 0 "[ . 1 . 2]" 1
37 1 4 SER HA 1 5 CYS H 2.335 . 2.870 2.598 2.083 2.882 0.012 20 0 "[ . 1 . 2]" 1
38 1 4 SER HB2 1 5 CYS H 3.090 . 4.380 4.272 3.721 4.430 0.050 9 0 "[ . 1 . 2]" 1
39 1 4 SER HB3 1 5 CYS H 3.090 . 4.380 4.298 2.742 4.492 0.112 20 0 "[ . 1 . 2]" 1
40 1 4 SER QB 1 5 CYS H 2.850 . 3.900 3.799 2.675 3.908 0.008 11 0 "[ . 1 . 2]" 1
41 1 5 CYS H 1 5 CYS HB2 2.660 . 3.520 2.571 2.172 2.769 . 0 0 "[ . 1 . 2]" 1
42 1 5 CYS H 1 5 CYS HB3 2.660 . 3.520 3.655 3.356 3.801 0.281 19 0 "[ . 1 . 2]" 1
43 1 5 CYS H 1 5 CYS QB 2.470 . 3.140 2.522 2.146 2.705 . 0 0 "[ . 1 . 2]" 1
44 1 5 CYS H 1 6 GLY H 2.565 . 3.330 3.010 1.791 3.619 0.289 10 0 "[ . 1 . 2]" 1
45 1 5 CYS HA 1 6 GLY H 2.640 . 3.480 3.373 3.250 3.538 0.058 7 0 "[ . 1 . 2]" 1
46 1 5 CYS HB2 1 6 GLY H 2.455 . 3.110 2.250 1.753 3.153 0.047 10 0 "[ . 1 . 2]" 1
47 1 5 CYS HB2 1 27 LYS HA 3.310 . 4.820 4.594 3.280 4.940 0.120 19 0 "[ . 1 . 2]" 1
48 1 5 CYS HB3 1 6 GLY H 2.455 . 3.110 2.383 1.674 3.282 0.172 6 0 "[ . 1 . 2]" 1
49 1 5 CYS HB3 1 27 LYS HA 3.310 . 4.820 4.157 3.338 4.913 0.093 2 0 "[ . 1 . 2]" 1
50 1 5 CYS QB 1 27 LYS HA 3.185 . 4.570 3.795 2.947 4.330 . 0 0 "[ . 1 . 2]" 1
51 1 6 GLY H 1 7 GLU H 2.550 . 3.300 3.024 2.598 3.462 0.162 7 0 "[ . 1 . 2]" 1
52 1 6 GLY H 1 26 CYS QB 3.715 . 5.630 3.627 2.399 5.549 . 0 0 "[ . 1 . 2]" 1
53 1 6 GLY HA3 1 7 GLU H 2.660 . 3.520 3.337 2.598 3.570 0.050 20 0 "[ . 1 . 2]" 1
54 1 6 GLY HA2 1 7 GLU H 2.660 . 3.520 3.023 2.711 3.553 0.033 7 0 "[ . 1 . 2]" 1
55 1 7 GLU H 1 7 GLU HB2 2.955 . 4.110 3.751 2.497 4.101 . 0 0 "[ . 1 . 2]" 1
56 1 7 GLU H 1 7 GLU HB3 2.955 . 4.110 3.318 2.490 3.775 . 0 0 "[ . 1 . 2]" 1
57 1 7 GLU H 1 7 GLU HG2 3.015 . 4.230 2.873 1.945 4.295 0.065 18 0 "[ . 1 . 2]" 1
58 1 7 GLU H 1 7 GLU HG3 3.015 . 4.230 3.131 1.740 3.825 0.060 2 0 "[ . 1 . 2]" 1
59 1 7 GLU H 1 7 GLU QG 2.875 . 3.950 2.509 1.734 3.434 0.066 2 0 "[ . 1 . 2]" 1
60 1 7 GLU H 1 8 THR H 3.400 . 5.000 4.371 4.258 4.578 . 0 0 "[ . 1 . 2]" 1
61 1 7 GLU H 1 26 CYS HB2 3.200 . 4.600 3.098 1.944 4.694 0.094 7 0 "[ . 1 . 2]" 1
62 1 7 GLU H 1 26 CYS HB3 3.200 . 4.600 3.949 2.459 4.660 0.060 5 0 "[ . 1 . 2]" 1
63 1 7 GLU H 1 26 CYS QB 3.015 . 4.230 2.777 1.935 3.680 . 0 0 "[ . 1 . 2]" 1
64 1 7 GLU HA 1 7 GLU HG2 2.860 . 3.920 3.720 2.314 4.086 0.166 2 0 "[ . 1 . 2]" 1
65 1 7 GLU HA 1 7 GLU HG3 2.860 . 3.920 3.596 2.407 4.025 0.105 6 0 "[ . 1 . 2]" 1
66 1 7 GLU HA 1 8 THR H 2.160 . 2.520 2.496 2.222 2.760 0.240 20 0 "[ . 1 . 2]" 1
67 1 7 GLU HB2 1 8 THR H 2.780 . 3.760 2.289 1.758 3.818 0.058 18 0 "[ . 1 . 2]" 1
68 1 7 GLU HB3 1 8 THR H 2.780 . 3.760 3.441 2.508 3.852 0.092 3 0 "[ . 1 . 2]" 1
69 1 7 GLU HG2 1 8 THR H 3.125 . 4.450 4.350 3.543 4.621 0.171 17 0 "[ . 1 . 2]" 1
70 1 7 GLU HG2 1 26 CYS HB2 4.525 . 7.250 4.183 2.978 7.224 . 0 0 "[ . 1 . 2]" 1
71 1 7 GLU HG2 1 26 CYS HB3 4.525 . 7.250 4.870 3.122 7.354 0.104 5 0 "[ . 1 . 2]" 1
72 1 7 GLU HG3 1 8 THR H 3.125 . 4.450 3.536 2.893 4.647 0.197 18 0 "[ . 1 . 2]" 1
73 1 7 GLU HG3 1 26 CYS HB2 4.525 . 7.250 3.801 2.742 6.252 . 0 0 "[ . 1 . 2]" 1
74 1 7 GLU HG3 1 26 CYS HB3 4.525 . 7.250 4.649 2.945 7.266 0.016 5 0 "[ . 1 . 2]" 1
75 1 7 GLU QG 1 26 CYS QB 3.845 . 5.890 3.238 2.549 5.359 . 0 0 "[ . 1 . 2]" 1
76 1 8 THR H 1 8 THR HB 2.720 . 3.640 3.570 3.350 3.625 . 0 0 "[ . 1 . 2]" 1
77 1 8 THR H 1 8 THR MG 3.295 . 4.790 2.790 2.551 3.129 . 0 0 "[ . 1 . 2]" 1
78 1 8 THR HA 1 9 CYS H 2.210 . 2.620 2.353 2.211 2.551 . 0 0 "[ . 1 . 2]" 1
79 1 8 THR HA 1 26 CYS H 2.380 . 2.960 2.949 2.451 3.060 0.100 13 0 "[ . 1 . 2]" 1
80 1 8 THR HB 1 9 CYS H 2.335 . 2.870 2.684 2.258 2.950 0.080 19 0 "[ . 1 . 2]" 1
81 1 8 THR HB 1 10 PHE QD 4.045 . 6.290 3.120 2.564 3.739 . 0 0 "[ . 1 . 2]" 1
82 1 8 THR MG 1 9 CYS H 3.495 . 5.190 3.520 2.813 3.703 . 0 0 "[ . 1 . 2]" 1
83 1 8 THR MG 1 25 VAL HA 3.715 . 5.630 3.307 2.332 3.824 . 0 0 "[ . 1 . 2]" 1
84 1 9 CYS H 1 9 CYS QB 2.860 . 3.920 2.948 2.688 3.237 . 0 0 "[ . 1 . 2]" 1
85 1 9 CYS H 1 10 PHE H 2.675 . 3.550 3.686 3.449 3.770 0.220 15 0 "[ . 1 . 2]" 1
86 1 9 CYS H 1 24 PRO HA 3.400 . 5.000 3.529 3.246 3.996 . 0 0 "[ . 1 . 2]" 1
87 1 9 CYS HA 1 10 PHE H 2.395 . 2.990 2.160 2.088 2.272 . 0 0 "[ . 1 . 2]" 1
88 1 9 CYS QB 1 10 PHE H 3.235 . 4.670 3.791 3.534 4.022 . 0 0 "[ . 1 . 2]" 1
89 1 9 CYS QB 1 13 LYS H 0.000 . 5.000 3.330 2.452 4.206 . 0 0 "[ . 1 . 2]" 1
90 1 9 CYS QB 1 21 CYS HA 3.780 . 5.760 3.565 2.690 4.617 . 0 0 "[ . 1 . 2]" 1
91 1 10 PHE H 1 10 PHE HB2 2.625 . 3.450 2.345 2.299 2.390 . 0 0 "[ . 1 . 2]" 1
92 1 10 PHE H 1 10 PHE HB3 2.625 . 3.450 3.568 3.550 3.598 0.148 3 0 "[ . 1 . 2]" 1
93 1 10 PHE H 1 10 PHE QB 2.455 . 3.110 2.314 2.272 2.357 . 0 0 "[ . 1 . 2]" 1
94 1 11 LYS HA 1 12 PHE H 3.400 . 5.000 3.120 2.366 3.471 . 0 0 "[ . 1 . 2]" 1
95 1 10 PHE HA 1 11 LYS H 0.000 . 5.000 2.901 2.106 3.490 . 0 0 "[ . 1 . 2]" 1
96 1 10 PHE HA 1 12 PHE H 0.000 . 7.500 6.377 5.384 6.757 . 0 0 "[ . 1 . 2]" 1
97 1 12 PHE H 1 13 LYS H 2.625 . 3.450 3.107 2.417 3.605 0.155 15 0 "[ . 1 . 2]" 1
98 1 13 LYS H 1 13 LYS HB2 2.815 . 3.830 2.863 2.163 3.665 . 0 0 "[ . 1 . 2]" 1
99 1 13 LYS H 1 13 LYS HB3 2.815 . 3.830 2.699 2.182 3.694 . 0 0 "[ . 1 . 2]" 1
100 1 13 LYS H 1 13 LYS QG 4.090 . 6.380 3.589 1.850 4.234 . 0 0 "[ . 1 . 2]" 1
101 1 13 LYS H 1 13 LYS QD 4.090 . 6.380 4.274 2.954 4.873 . 0 0 "[ . 1 . 2]" 1
102 1 13 LYS HA 1 14 CYS H 0.000 . 3.500 3.369 2.764 3.551 0.051 19 0 "[ . 1 . 2]" 1
103 1 13 LYS HA 1 21 CYS HB2 0.000 . 5.000 4.820 4.501 5.074 0.074 14 0 "[ . 1 . 2]" 1
104 1 13 LYS HA 1 21 CYS HB3 0.000 . 5.000 5.180 5.088 5.289 0.289 1 0 "[ . 1 . 2]" 1
105 1 13 LYS HA 1 21 CYS QB 0.000 . 5.000 4.430 4.218 4.578 . 0 0 "[ . 1 . 2]" 1
106 1 13 LYS QB 1 14 CYS H 3.250 . 4.700 2.945 2.266 4.053 . 0 0 "[ . 1 . 2]" 1
107 1 14 CYS H 1 14 CYS HA 2.365 . 2.930 2.899 2.886 2.922 . 0 0 "[ . 1 . 2]" 1
108 1 14 CYS H 1 14 CYS HB2 2.875 . 3.950 2.560 2.322 2.928 . 0 0 "[ . 1 . 2]" 1
109 1 14 CYS H 1 14 CYS HB3 2.875 . 3.950 3.672 3.586 3.932 . 0 0 "[ . 1 . 2]" 1
110 1 14 CYS H 1 14 CYS QB 2.635 . 3.470 2.513 2.294 2.852 . 0 0 "[ . 1 . 2]" 1
111 1 14 CYS HA 1 15 TYR H 2.580 . 3.360 2.204 2.064 2.545 . 0 0 "[ . 1 . 2]" 1
112 1 14 CYS HA 1 15 TYR QD 4.720 . 7.640 4.404 4.199 4.772 . 0 0 "[ . 1 . 2]" 1
113 1 15 TYR H 1 16 THR H 2.690 . 3.580 2.152 1.821 2.826 . 0 0 "[ . 1 . 2]" 1
114 1 16 THR H 1 16 THR HB 2.535 . 3.270 2.840 2.415 3.276 0.006 15 0 "[ . 1 . 2]" 1
115 1 16 THR HA 1 17 PRO HD2 2.675 . 3.550 2.579 1.907 3.173 . 0 0 "[ . 1 . 2]" 1
116 1 16 THR HA 1 17 PRO HD3 2.675 . 3.550 2.310 2.049 2.758 . 0 0 "[ . 1 . 2]" 1
117 1 16 THR MG 1 17 PRO HA 3.390 . 4.980 4.663 4.214 5.068 0.088 15 0 "[ . 1 . 2]" 1
118 1 16 THR MG 1 17 PRO QD 3.485 . 5.170 1.858 1.785 2.020 0.015 11 0 "[ . 1 . 2]" 1
119 1 16 THR MG 1 19 CYS H 4.165 . 6.530 5.151 4.543 5.753 . 0 0 "[ . 1 . 2]" 1
120 1 17 PRO HA 1 18 ARG H 2.210 . 2.620 2.122 2.097 2.150 . 0 0 "[ . 1 . 2]" 1
121 1 17 PRO HA 1 19 CYS H 2.815 . 3.830 3.661 3.230 3.951 0.121 15 0 "[ . 1 . 2]" 1
122 1 17 PRO HB2 1 18 ARG H 3.400 . 5.000 3.966 3.676 4.129 . 0 0 "[ . 1 . 2]" 1
123 1 17 PRO HB3 1 18 ARG H 3.400 . 5.000 3.719 3.270 4.061 . 0 0 "[ . 1 . 2]" 1
124 1 18 ARG H 1 18 ARG HA 2.210 . 2.620 2.251 2.216 2.264 . 0 0 "[ . 1 . 2]" 1
125 1 18 ARG H 1 18 ARG HB2 2.660 . 3.520 3.195 2.941 3.575 0.055 17 0 "[ . 1 . 2]" 1
126 1 18 ARG H 1 18 ARG HB3 2.660 . 3.520 3.669 3.584 3.942 0.422 17 0 "[ . 1 . 2]" 1
127 1 18 ARG H 1 18 ARG QG 3.685 . 5.570 4.324 2.651 4.603 . 0 0 "[ . 1 . 2]" 1
128 1 18 ARG H 1 19 CYS H 2.455 . 3.110 2.528 2.334 2.791 . 0 0 "[ . 1 . 2]" 1
129 1 18 ARG HA 1 18 ARG QD 4.090 . 6.380 2.700 1.749 4.258 0.051 6 0 "[ . 1 . 2]" 1
130 1 18 ARG HA 1 19 CYS H 2.705 . 3.610 2.887 2.692 3.095 . 0 0 "[ . 1 . 2]" 1
131 1 19 CYS H 1 19 CYS HB2 2.625 . 3.450 3.221 2.722 3.570 0.120 8 0 "[ . 1 . 2]" 1
132 1 19 CYS H 1 19 CYS HB3 2.625 . 3.450 3.128 2.793 3.756 0.306 17 0 "[ . 1 . 2]" 1
133 1 19 CYS H 1 19 CYS QB 2.460 . 3.120 2.734 2.661 2.812 . 0 0 "[ . 1 . 2]" 1
134 1 19 CYS HA 1 20 SER H 2.210 . 2.620 2.282 2.125 2.594 . 0 0 "[ . 1 . 2]" 1
135 1 19 CYS HB2 1 20 SER H 3.400 . 5.000 4.263 3.878 4.608 . 0 0 "[ . 1 . 2]" 1
136 1 19 CYS HB3 1 20 SER H 3.400 . 5.000 4.116 3.613 4.410 . 0 0 "[ . 1 . 2]" 1
137 1 19 CYS QB 1 20 SER H 2.975 . 4.150 3.713 3.456 3.967 . 0 0 "[ . 1 . 2]" 1
138 1 20 SER H 1 20 SER HB2 2.750 . 3.700 3.420 2.775 3.750 0.050 19 0 "[ . 1 . 2]" 1
139 1 20 SER H 1 20 SER HB3 2.750 . 3.700 3.586 2.557 3.765 0.065 2 0 "[ . 1 . 2]" 1
140 1 20 SER H 1 27 LYS H 2.440 . 3.080 2.929 2.461 3.185 0.105 17 0 "[ . 1 . 2]" 1
141 1 20 SER H 1 27 LYS QD 4.090 . 6.380 5.690 4.160 6.435 0.055 5 0 "[ . 1 . 2]" 1
142 1 20 SER HA 1 21 CYS H 2.240 . 2.680 2.156 2.071 2.332 . 0 0 "[ . 1 . 2]" 1
143 1 20 SER HA 1 22 SER H 3.400 . 5.000 5.115 5.009 5.215 0.215 16 0 "[ . 1 . 2]" 1
144 1 20 SER HB2 1 21 CYS H 2.610 . 3.420 3.277 2.830 3.681 0.261 3 0 "[ . 1 . 2]" 1
145 1 20 SER HB3 1 21 CYS H 2.610 . 3.420 3.491 2.803 3.638 0.218 20 0 "[ . 1 . 2]" 1
146 1 21 CYS H 1 21 CYS HB2 2.380 . 2.960 2.869 2.567 2.999 0.039 12 0 "[ . 1 . 2]" 1
147 1 21 CYS H 1 21 CYS HB3 2.380 . 2.960 2.427 2.331 2.625 . 0 0 "[ . 1 . 2]" 1
148 1 21 CYS H 1 26 CYS QB 3.825 . 5.850 5.299 4.831 5.914 0.064 1 0 "[ . 1 . 2]" 1
149 1 21 CYS HA 1 22 SER H 2.210 . 2.620 2.193 2.121 2.267 . 0 0 "[ . 1 . 2]" 1
150 1 21 CYS HA 1 27 LYS H 2.795 . 3.790 3.544 3.172 3.801 0.011 13 0 "[ . 1 . 2]" 1
151 1 22 SER H 1 22 SER HB2 2.565 . 3.330 2.739 2.370 3.480 0.150 11 0 "[ . 1 . 2]" 1
152 1 22 SER H 1 22 SER HB3 2.565 . 3.330 2.927 2.331 3.578 0.248 7 0 "[ . 1 . 2]" 1
153 1 22 SER H 1 25 VAL H 0.000 . 3.500 3.761 3.663 3.841 0.341 2 0 "[ . 1 . 2]" 1
154 1 22 SER H 1 26 CYS HA 2.705 . 3.610 2.677 2.338 2.984 . 0 0 "[ . 1 . 2]" 1
155 1 22 SER H 1 27 LYS H 3.400 . 5.000 3.198 2.467 3.708 . 0 0 "[ . 1 . 2]" 1
156 1 22 SER HA 1 23 TYR H 2.100 . 2.400 2.290 2.216 2.369 . 0 0 "[ . 1 . 2]" 1
157 1 22 SER QB 1 23 TYR H 3.175 . 4.550 3.933 3.782 4.029 . 0 0 "[ . 1 . 2]" 1
158 1 23 TYR HA 1 24 PRO HA 0.000 . 2.700 1.609 1.569 1.677 . 0 0 "[ . 1 . 2]" 1
159 1 23 TYR HA 1 25 VAL H 0.000 . 5.000 2.594 2.222 2.874 . 0 0 "[ . 1 . 2]" 1
160 1 23 TYR QD 1 24 PRO HA 4.675 . 7.550 3.226 2.048 3.867 . 0 0 "[ . 1 . 2]" 1
161 1 24 PRO HA 1 25 VAL H 0.000 . 5.000 2.987 2.886 3.038 . 0 0 "[ . 1 . 2]" 1
162 1 25 VAL H 1 25 VAL HB 2.520 . 3.240 3.032 2.887 3.137 . 0 0 "[ . 1 . 2]" 1
163 1 25 VAL HA 1 26 CYS H 2.180 . 2.560 2.199 2.137 2.276 . 0 0 "[ . 1 . 2]" 1
164 1 25 VAL HB 1 26 CYS H 2.705 . 3.610 3.735 3.674 3.806 0.196 16 0 "[ . 1 . 2]" 1
165 1 25 VAL MG1 1 26 CYS H 3.560 . 5.320 2.167 1.908 2.505 . 0 0 "[ . 1 . 2]" 1
166 1 25 VAL MG2 1 26 CYS H 3.560 . 5.320 4.137 4.066 4.204 . 0 0 "[ . 1 . 2]" 1
167 1 25 VAL QG 1 26 CYS H 3.345 . 4.890 2.159 1.904 2.486 . 0 0 "[ . 1 . 2]" 1
168 1 26 CYS H 1 26 CYS HB2 2.550 . 3.300 2.470 2.180 3.169 . 0 0 "[ . 1 . 2]" 1
169 1 26 CYS H 1 26 CYS HB3 2.550 . 3.300 3.342 2.527 3.565 0.265 4 0 "[ . 1 . 2]" 1
170 1 26 CYS H 1 26 CYS QB 2.365 . 2.930 2.343 2.157 2.519 . 0 0 "[ . 1 . 2]" 1
171 1 26 CYS HA 1 27 LYS H 2.195 . 2.590 2.188 2.131 2.279 . 0 0 "[ . 1 . 2]" 1
172 1 26 CYS QB 1 27 LYS H 3.080 . 4.360 3.404 2.981 3.875 . 0 0 "[ . 1 . 2]" 1
173 1 27 LYS H 1 27 LYS HB2 2.705 . 3.610 3.178 2.693 3.881 0.271 18 0 "[ . 1 . 2]" 1
174 1 27 LYS H 1 27 LYS HB3 2.705 . 3.610 3.228 2.598 3.794 0.184 2 0 "[ . 1 . 2]" 1
175 1 27 LYS H 1 27 LYS QB 2.595 . 3.390 2.754 2.516 3.198 . 0 0 "[ . 1 . 2]" 1
176 1 27 LYS H 1 27 LYS QG 4.010 . 6.220 3.796 2.324 4.387 . 0 0 "[ . 1 . 2]" 1
177 1 27 LYS H 1 27 LYS QD 3.950 . 6.100 4.492 3.938 5.140 . 0 0 "[ . 1 . 2]" 1
178 1 27 LYS HA 1 27 LYS QD 4.090 . 6.380 2.949 1.774 4.490 0.026 4 0 "[ . 1 . 2]" 1
179 1 27 LYS HA 1 27 LYS QE 4.090 . 6.380 3.996 1.750 5.429 0.050 12 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 2
_Distance_constraint_stats_list.Viol_total 6.544
_Distance_constraint_stats_list.Viol_max 0.259
_Distance_constraint_stats_list.Viol_rms 0.0300
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0041
_Distance_constraint_stats_list.Viol_average_violations_only 0.1636
_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 20 SER 0.327 0.259 1 0 "[ . 1 . 2]"
1 22 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 25 VAL 0.000 0.000 . 0 "[ . 1 . 2]"
1 27 LYS 0.327 0.259 1 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 22 SER O 1 25 VAL H 0.000 . 2.000 1.803 1.713 1.942 . 0 0 "[ . 1 . 2]" 2
2 1 22 SER O 1 25 VAL N 0.000 . 3.000 2.769 2.684 2.911 . 0 0 "[ . 1 . 2]" 2
3 1 20 SER N 1 27 LYS OXT 0.000 . 3.000 2.697 2.588 3.259 0.259 1 0 "[ . 1 . 2]" 2
4 1 20 SER O 1 27 LYS N 0.000 . 3.000 2.803 2.572 2.995 . 0 0 "[ . 1 . 2]" 2
stop_
save_