Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
448378 | 2nx6 RC | 15103 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2nx6
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 237
_Distance_constraint_stats_list.Viol_count 1175
_Distance_constraint_stats_list.Viol_total 958.932
_Distance_constraint_stats_list.Viol_max 0.334
_Distance_constraint_stats_list.Viol_rms 0.0580
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0405
_Distance_constraint_stats_list.Viol_average_violations_only 0.0816
_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 SER 0.000 0.000 . 0 "[ . 1]"
1 3 SER 3.382 0.196 9 0 "[ . 1]"
1 4 SER 10.471 0.196 9 0 "[ . 1]"
1 5 CYS 13.187 0.221 8 0 "[ . 1]"
1 6 PRO 6.393 0.192 9 0 "[ . 1]"
1 7 GLN 10.847 0.247 10 0 "[ . 1]"
1 8 PHE 19.816 0.247 10 0 "[ . 1]"
1 9 PRO 4.878 0.160 4 0 "[ . 1]"
1 10 SER 5.124 0.150 9 0 "[ . 1]"
1 11 CYS 5.654 0.170 2 0 "[ . 1]"
1 12 SER 6.645 0.184 8 0 "[ . 1]"
1 13 PRO 6.271 0.194 5 0 "[ . 1]"
1 14 SER 7.027 0.184 8 0 "[ . 1]"
1 15 CYS 2.314 0.067 1 0 "[ . 1]"
1 16 ALA 5.252 0.146 5 0 "[ . 1]"
1 17 PRO 3.580 0.150 9 0 "[ . 1]"
1 18 GLN 9.011 0.334 4 0 "[ . 1]"
1 19 CYS 5.266 0.334 4 0 "[ . 1]"
1 20 SER 1.953 0.120 6 0 "[ . 1]"
1 21 GLN 10.112 0.246 5 0 "[ . 1]"
1 22 GLN 4.894 0.172 6 0 "[ . 1]"
1 23 CYS 2.473 0.054 2 0 "[ . 1]"
1 24 CYS 3.544 0.170 2 0 "[ . 1]"
1 25 GLN 10.513 0.244 10 0 "[ . 1]"
1 26 GLN 6.259 0.244 10 0 "[ . 1]"
1 27 PRO 0.970 0.196 2 0 "[ . 1]"
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 2 SER H 1 2 SER QB 2.592 2.275 3.068 2.652 2.363 2.995 . 0 0 "[ . 1]" 1
2 1 2 SER HA 1 3 SER H 2.338 2.123 2.661 2.229 2.141 2.455 . 0 0 "[ . 1]" 1
3 1 3 SER H 1 3 SER HB2 2.918 2.471 3.588 3.501 3.054 3.622 0.034 4 0 "[ . 1]" 1
4 1 3 SER H 1 4 SER H 2.738 2.605 3.301 3.300 2.880 3.368 0.067 1 0 "[ . 1]" 1
5 1 3 SER H 1 3 SER HB3 2.650 2.310 3.160 3.184 3.175 3.226 0.066 10 0 "[ . 1]" 1
6 1 3 SER H 1 3 SER HA 2.592 2.359 2.918 2.467 2.278 2.918 0.081 1 0 "[ . 1]" 1
7 1 3 SER HA 1 4 SER H 2.346 2.213 2.626 2.295 2.153 2.694 0.068 10 0 "[ . 1]" 1
8 1 4 SER H 1 16 ALA MB 3.347 2.996 4.192 3.715 3.504 3.907 . 0 0 "[ . 1]" 1
9 1 4 SER H 1 4 SER HA 2.923 2.510 3.220 2.885 2.864 2.894 . 0 0 "[ . 1]" 1
10 1 3 SER QB 1 4 SER H 2.817 2.410 3.728 3.878 3.849 3.923 0.196 9 0 "[ . 1]" 1
11 1 4 SER H 1 4 SER HB2 2.817 2.634 3.428 2.505 2.498 2.517 0.136 9 0 "[ . 1]" 1
12 1 4 SER H 1 4 SER QB 2.730 2.507 3.214 2.360 2.357 2.365 0.150 1 0 "[ . 1]" 1
13 1 4 SER H 1 5 CYS H 2.723 2.598 2.996 2.496 2.486 2.515 0.112 5 0 "[ . 1]" 1
14 1 5 CYS H 1 5 CYS HB3 3.216 3.050 3.566 3.602 3.599 3.606 0.040 4 0 "[ . 1]" 1
15 1 4 SER HB2 1 5 CYS H 3.123 2.594 3.916 4.072 4.064 4.080 0.164 9 0 "[ . 1]" 1
16 1 5 CYS H 1 6 PRO QD 3.082 2.569 4.052 4.173 4.170 4.176 0.124 1 0 "[ . 1]" 1
17 1 5 CYS H 1 5 CYS HA 2.670 2.519 3.193 2.902 2.900 2.904 . 0 0 "[ . 1]" 1
18 1 4 SER QB 1 5 CYS H 2.635 2.535 3.137 3.187 3.136 3.213 0.077 7 0 "[ . 1]" 1
19 1 5 CYS H 1 5 CYS HB2 2.555 2.489 2.708 2.427 2.423 2.432 0.066 9 0 "[ . 1]" 1
20 1 5 CYS H 1 6 PRO HA 3.739 2.963 4.902 4.963 4.957 4.969 0.067 9 0 "[ . 1]" 1
21 1 4 SER HA 1 5 CYS H 2.512 2.263 3.140 3.286 3.275 3.299 0.159 4 0 "[ . 1]" 1
22 1 5 CYS H 1 16 ALA MB 3.660 3.155 4.510 3.751 3.631 3.870 . 0 0 "[ . 1]" 1
23 1 5 CYS H 1 6 PRO HD2 3.640 2.904 4.745 4.859 4.854 4.864 0.119 9 0 "[ . 1]" 1
24 1 7 GLN H 1 8 PHE QB 3.454 2.792 4.647 4.817 4.794 4.835 0.189 4 0 "[ . 1]" 1
25 1 6 PRO QB 1 7 GLN H 3.316 2.710 4.226 3.554 3.512 3.586 . 0 0 "[ . 1]" 1
26 1 7 GLN H 1 7 GLN HG2 3.223 2.830 3.860 3.245 3.112 3.738 . 0 0 "[ . 1]" 1
27 1 6 PRO HA 1 7 GLN H 3.134 2.802 3.804 3.452 3.410 3.488 . 0 0 "[ . 1]" 1
28 1 7 GLN H 1 7 GLN QG . 3.040 3.678 2.998 2.859 3.090 0.181 6 0 "[ . 1]" 1
29 1 6 PRO QD 1 7 GLN H 2.947 2.761 3.635 2.916 2.886 2.927 . 0 0 "[ . 1]" 1
30 1 7 GLN H 1 7 GLN HA 2.743 2.581 3.308 2.820 2.811 2.839 . 0 0 "[ . 1]" 1
31 1 7 GLN H 1 7 GLN HB3 2.726 2.579 3.358 3.501 3.491 3.504 0.146 2 0 "[ . 1]" 1
32 1 7 GLN H 1 8 PHE H 2.612 2.487 2.767 2.439 2.415 2.449 0.073 6 0 "[ . 1]" 1
33 1 7 GLN H 1 7 GLN HB2 2.545 2.460 2.992 2.358 2.289 2.389 0.171 8 0 "[ . 1]" 1
34 1 7 GLN H 1 8 PHE QD 3.612 2.887 4.698 3.855 3.799 3.899 . 0 0 "[ . 1]" 1
35 1 5 CYS HA 1 7 GLN H 3.584 3.087 4.373 3.944 3.895 3.995 . 0 0 "[ . 1]" 1
36 1 6 PRO HA 1 8 PHE H 3.426 2.776 4.402 4.080 4.031 4.142 . 0 0 "[ . 1]" 1
37 1 7 GLN QB 1 8 PHE H 3.347 2.728 4.275 2.694 2.666 2.710 0.062 10 0 "[ . 1]" 1
38 1 8 PHE H 1 9 PRO QD 3.347 3.134 4.275 4.127 4.114 4.132 . 0 0 "[ . 1]" 1
39 1 7 GLN HA 1 8 PHE H 3.209 3.098 4.055 3.493 3.487 3.500 . 0 0 "[ . 1]" 1
40 1 8 PHE H 1 8 PHE HB2 3.123 2.599 3.398 2.839 2.829 2.854 . 0 0 "[ . 1]" 1
41 1 8 PHE H 1 8 PHE QD 3.003 2.778 3.724 2.748 2.712 2.766 0.066 6 0 "[ . 1]" 1
42 1 8 PHE H 1 8 PHE HA 2.833 2.620 3.052 2.930 2.926 2.933 . 0 0 "[ . 1]" 1
43 1 5 CYS HA 1 8 PHE H 4.127 3.796 5.024 5.026 4.986 5.042 0.018 6 0 "[ . 1]" 1
44 1 8 PHE H 1 8 PHE QB 2.651 2.311 3.162 2.767 2.757 2.779 . 0 0 "[ . 1]" 1
45 1 7 GLN HB3 1 8 PHE H 3.464 2.798 4.462 3.681 3.507 3.751 . 0 0 "[ . 1]" 1
46 1 9 PRO HB3 1 10 SER H 3.448 3.089 4.338 4.357 4.354 4.361 0.023 4 0 "[ . 1]" 1
47 1 9 PRO HB2 1 10 SER H 3.256 2.874 4.029 3.768 3.748 3.782 . 0 0 "[ . 1]" 1
48 1 9 PRO QD 1 10 SER H 3.173 2.624 3.597 2.562 2.557 2.569 0.067 5 0 "[ . 1]" 1
49 1 10 SER H 1 11 CYS H 2.792 2.622 2.866 2.521 2.516 2.529 0.105 4 0 "[ . 1]" 1
50 1 10 SER H 1 10 SER HA 2.710 2.446 2.956 2.933 2.930 2.937 . 0 0 "[ . 1]" 1
51 1 10 SER H 1 10 SER QB 2.679 2.467 3.134 2.471 2.442 2.662 0.026 7 0 "[ . 1]" 1
52 1 9 PRO HA 1 10 SER H 2.668 2.501 3.201 3.348 3.347 3.351 0.150 9 0 "[ . 1]" 1
53 1 8 PHE QB 1 10 SER H 3.494 3.202 4.211 3.154 3.139 3.169 0.063 9 0 "[ . 1]" 1
54 1 8 PHE QB 1 11 CYS H 3.400 3.162 4.160 3.091 3.071 3.110 0.091 5 0 "[ . 1]" 1
55 1 10 SER QB 1 11 CYS H 3.014 2.673 3.742 3.640 3.631 3.645 . 0 0 "[ . 1]" 1
56 1 11 CYS H 1 11 CYS HA 2.717 2.494 3.068 2.788 2.784 2.791 . 0 0 "[ . 1]" 1
57 1 10 SER HA 1 11 CYS H 2.663 2.490 3.179 3.199 3.196 3.201 0.022 9 0 "[ . 1]" 1
58 1 11 CYS H 1 11 CYS HB3 2.614 2.488 2.802 2.667 2.658 2.674 . 0 0 "[ . 1]" 1
59 1 11 CYS H 1 11 CYS HB2 2.503 2.322 2.624 2.397 2.386 2.410 . 0 0 "[ . 1]" 1
60 1 11 CYS H 1 24 CYS QB 3.620 2.892 4.712 3.553 3.521 3.597 . 0 0 "[ . 1]" 1
61 1 11 CYS HA 1 12 SER H 2.239 2.128 2.403 2.172 2.169 2.175 . 0 0 "[ . 1]" 1
62 1 12 SER H 1 12 SER HA 2.650 2.380 2.960 2.768 2.759 2.776 . 0 0 "[ . 1]" 1
63 1 12 SER H 1 12 SER HB3 2.475 2.205 2.880 2.298 2.292 2.306 . 0 0 "[ . 1]" 1
64 1 12 SER H 1 12 SER QB 2.467 2.230 2.660 2.198 2.195 2.202 0.034 9 0 "[ . 1]" 1
65 1 13 PRO QG 1 14 SER H 3.437 2.892 3.529 2.880 2.878 2.882 0.013 1 0 "[ . 1]" 1
66 1 12 SER HB3 1 14 SER H 3.426 3.176 3.602 3.486 3.439 3.536 . 0 0 "[ . 1]" 1
67 1 12 SER HA 1 14 SER H 3.411 3.219 3.677 3.859 3.858 3.860 0.184 8 0 "[ . 1]" 1
68 1 14 SER H 1 14 SER QB 2.211 2.113 2.426 2.201 2.139 2.343 . 0 0 "[ . 1]" 1
69 1 13 PRO QB 1 14 SER H . 3.187 3.635 3.136 3.128 3.143 0.058 5 0 "[ . 1]" 1
70 1 14 SER H 1 14 SER HA 2.589 2.504 2.909 2.850 2.848 2.852 . 0 0 "[ . 1]" 1
71 1 14 SER QB 1 15 CYS H 3.120 2.894 3.912 3.016 2.831 3.433 0.063 2 0 "[ . 1]" 1
72 1 14 SER HA 1 15 CYS H 3.045 2.986 3.471 3.509 3.507 3.511 0.040 3 0 "[ . 1]" 1
73 1 15 CYS H 1 15 CYS HA 3.003 2.746 3.224 2.889 2.880 2.896 . 0 0 "[ . 1]" 1
74 1 14 SER H 1 15 CYS H 2.761 2.684 2.938 2.624 2.617 2.632 0.067 1 0 "[ . 1]" 1
75 1 15 CYS H 1 15 CYS QB 2.590 2.452 3.064 2.408 2.399 2.418 0.053 4 0 "[ . 1]" 1
76 1 15 CYS H 1 16 ALA H . 2.600 2.863 2.603 2.586 2.645 0.014 8 0 "[ . 1]" 1
77 1 15 CYS HA 1 16 ALA H 3.215 3.050 3.320 3.218 3.152 3.270 . 0 0 "[ . 1]" 1
78 1 16 ALA H 1 16 ALA HA 3.203 2.827 3.353 2.948 2.946 2.950 . 0 0 "[ . 1]" 1
79 1 16 ALA H 1 16 ALA MB 2.451 2.290 2.641 2.460 2.426 2.493 . 0 0 "[ . 1]" 1
80 1 15 CYS QB 1 16 ALA H 3.462 2.797 4.459 3.561 3.513 3.628 . 0 0 "[ . 1]" 1
81 1 17 PRO HA 1 18 GLN H 3.287 2.724 3.648 3.176 3.156 3.196 . 0 0 "[ . 1]" 1
82 1 18 GLN H 1 18 GLN QG 3.234 2.660 3.417 2.827 2.801 2.897 . 0 0 "[ . 1]" 1
83 1 16 ALA HA 1 18 GLN H 3.106 2.660 3.521 2.535 2.524 2.550 0.137 7 0 "[ . 1]" 1
84 1 17 PRO QB 1 18 GLN H . 2.984 3.885 3.935 3.924 3.953 0.068 4 0 "[ . 1]" 1
85 1 17 PRO QD 1 18 GLN H . 3.027 3.224 2.954 2.950 2.965 0.077 5 0 "[ . 1]" 1
86 1 18 GLN H 1 18 GLN HA 2.827 2.493 3.187 2.753 2.735 2.773 . 0 0 "[ . 1]" 1
87 1 18 GLN H 1 19 CYS H 2.711 2.640 2.818 2.704 2.624 2.763 0.016 4 0 "[ . 1]" 1
88 1 18 GLN H 1 18 GLN QB 2.486 2.447 2.897 2.315 2.300 2.410 0.147 1 0 "[ . 1]" 1
89 1 19 CYS H 1 19 CYS HA 2.300 2.253 2.409 2.255 2.250 2.262 0.003 9 0 "[ . 1]" 1
90 1 17 PRO HA 1 19 CYS H 3.308 3.072 4.212 3.166 3.107 3.184 . 0 0 "[ . 1]" 1
91 1 18 GLN HA 1 19 CYS H 3.193 2.896 3.992 3.404 3.367 3.411 . 0 0 "[ . 1]" 1
92 1 18 GLN QG 1 19 CYS H 2.992 2.515 3.708 2.476 2.408 2.503 0.108 4 0 "[ . 1]" 1
93 1 19 CYS H 1 20 SER H 2.949 2.807 3.138 2.938 2.909 2.964 . 0 0 "[ . 1]" 1
94 1 18 GLN QB 1 19 CYS H 2.937 2.482 3.620 3.512 3.494 3.565 . 0 0 "[ . 1]" 1
95 1 16 ALA HA 1 19 CYS H 2.557 2.447 3.012 2.659 2.613 2.696 . 0 0 "[ . 1]" 1
96 1 16 ALA MB 1 19 CYS H 3.630 2.898 4.728 3.821 3.721 3.897 . 0 0 "[ . 1]" 1
97 1 20 SER H 1 20 SER HB2 3.237 2.582 3.720 3.456 3.059 3.784 0.065 7 0 "[ . 1]" 1
98 1 20 SER H 1 20 SER HA 2.989 2.883 3.223 2.954 2.951 2.956 . 0 0 "[ . 1]" 1
99 1 19 CYS HA 1 20 SER H 2.961 2.758 3.177 2.763 2.752 2.779 0.006 10 0 "[ . 1]" 1
100 1 20 SER H 1 20 SER QB . 3.072 3.448 3.016 2.952 3.055 0.120 6 0 "[ . 1]" 1
101 1 20 SER H 1 23 CYS HB3 3.568 3.136 4.328 4.330 4.264 4.368 0.040 4 0 "[ . 1]" 1
102 1 20 SER QB 1 21 GLN H . 2.832 3.065 3.134 3.096 3.173 0.108 4 0 "[ . 1]" 1
103 1 20 SER HA 1 21 GLN H 2.145 2.012 2.223 2.150 2.139 2.172 . 0 0 "[ . 1]" 1
104 1 21 GLN H 1 21 GLN QG 3.080 2.592 3.783 3.889 3.875 3.900 0.117 2 0 "[ . 1]" 1
105 1 21 GLN H 1 22 GLN H 2.780 2.588 2.954 2.789 2.775 2.801 . 0 0 "[ . 1]" 1
106 1 21 GLN H 1 21 GLN HA 2.770 2.490 3.181 2.742 2.739 2.747 . 0 0 "[ . 1]" 1
107 1 21 GLN H 1 21 GLN QB 2.517 2.230 2.947 2.224 2.215 2.234 0.015 6 0 "[ . 1]" 1
108 1 8 PHE QE 1 21 GLN H 3.604 3.098 4.396 3.040 3.025 3.053 0.073 6 0 "[ . 1]" 1
109 1 21 GLN H 1 21 GLN HB2 2.451 2.302 2.805 2.360 2.338 2.384 . 0 0 "[ . 1]" 1
110 1 21 GLN QG 1 22 GLN H 3.454 2.959 4.118 4.268 4.240 4.291 0.172 6 0 "[ . 1]" 1
111 1 21 GLN HA 1 22 GLN H 3.308 3.011 4.212 3.487 3.478 3.494 . 0 0 "[ . 1]" 1
112 1 21 GLN QB 1 22 GLN H 3.164 2.845 3.889 2.743 2.739 2.754 0.106 3 0 "[ . 1]" 1
113 1 22 GLN H 1 22 GLN QG 3.088 2.731 3.661 2.778 2.716 3.089 0.015 7 0 "[ . 1]" 1
114 1 20 SER QB 1 22 GLN H 2.775 2.530 3.261 2.803 2.683 2.865 . 0 0 "[ . 1]" 1
115 1 22 GLN H 1 22 GLN QB 2.675 2.325 2.731 2.350 2.335 2.362 . 0 0 "[ . 1]" 1
116 1 22 GLN H 1 22 GLN HA 2.535 2.390 2.975 2.746 2.741 2.751 . 0 0 "[ . 1]" 1
117 1 20 SER HA 1 22 GLN H 3.632 3.287 4.732 3.905 3.849 3.938 . 0 0 "[ . 1]" 1
118 1 22 GLN HB2 1 23 CYS H 3.085 2.679 3.558 2.633 2.625 2.645 0.054 6 0 "[ . 1]" 1
119 1 22 GLN QB 1 23 CYS H 3.055 2.553 3.808 2.505 2.501 2.510 0.052 7 0 "[ . 1]" 1
120 1 22 GLN HA 1 23 CYS H 2.921 2.669 3.538 3.590 3.587 3.592 0.054 2 0 "[ . 1]" 1
121 1 23 CYS H 1 23 CYS HA 2.804 2.598 3.397 2.870 2.868 2.874 . 0 0 "[ . 1]" 1
122 1 23 CYS H 1 24 CYS H 2.618 2.391 2.922 2.547 2.525 2.573 . 0 0 "[ . 1]" 1
123 1 23 CYS H 1 23 CYS HB3 2.596 2.478 2.874 2.607 2.603 2.612 . 0 0 "[ . 1]" 1
124 1 23 CYS H 1 23 CYS HB2 2.575 2.465 2.740 2.567 2.558 2.576 . 0 0 "[ . 1]" 1
125 1 23 CYS HB2 1 24 CYS H 3.395 2.996 4.192 3.779 3.774 3.784 . 0 0 "[ . 1]" 1
126 1 24 CYS H 1 24 CYS HA 3.375 2.845 3.797 2.813 2.811 2.815 0.034 2 0 "[ . 1]" 1
127 1 21 GLN HA 1 24 CYS H 3.234 2.949 3.994 3.806 3.765 3.866 . 0 0 "[ . 1]" 1
128 1 24 CYS H 1 24 CYS HB3 3.101 2.843 3.881 3.592 3.586 3.597 . 0 0 "[ . 1]" 1
129 1 23 CYS QB 1 24 CYS H 2.811 2.506 3.417 2.466 2.462 2.471 0.044 3 0 "[ . 1]" 1
130 1 24 CYS H 1 25 GLN H 2.731 2.465 3.130 2.700 2.691 2.717 . 0 0 "[ . 1]" 1
131 1 24 CYS H 1 24 CYS HB2 2.541 2.361 2.922 2.693 2.684 2.704 . 0 0 "[ . 1]" 1
132 1 22 GLN HA 1 25 GLN H 3.366 3.024 4.247 4.240 4.217 4.268 0.021 5 0 "[ . 1]" 1
133 1 24 CYS HB2 1 25 GLN H 3.062 2.858 3.320 2.765 2.756 2.778 0.102 7 0 "[ . 1]" 1
134 1 25 GLN H 1 25 GLN QG 2.913 2.783 3.580 3.770 3.754 3.787 0.207 5 0 "[ . 1]" 1
135 1 25 GLN H 1 25 GLN HB3 2.856 2.743 3.090 3.127 3.044 3.169 0.079 2 0 "[ . 1]" 1
136 1 25 GLN H 1 26 GLN H . 3.008 3.289 2.781 2.764 2.840 0.244 10 0 "[ . 1]" 1
137 1 25 GLN H 1 25 GLN HA 2.629 2.417 3.033 2.905 2.880 2.913 . 0 0 "[ . 1]" 1
138 1 25 GLN H 1 25 GLN QB 2.496 2.218 2.914 2.256 2.235 2.263 . 0 0 "[ . 1]" 1
139 1 26 GLN H 1 26 GLN QG 3.143 2.731 3.661 3.383 2.676 3.726 0.065 10 0 "[ . 1]" 1
140 1 26 GLN H 1 26 GLN HB2 2.986 2.778 3.698 3.339 2.881 3.803 0.105 10 0 "[ . 1]" 1
141 1 26 GLN H 1 26 GLN HA 2.892 2.570 3.339 2.664 2.340 2.916 0.230 10 0 "[ . 1]" 1
142 1 26 GLN H 1 26 GLN QB 2.804 2.544 3.287 2.850 2.469 3.155 0.075 8 0 "[ . 1]" 1
143 1 25 GLN HA 1 26 GLN H 2.760 2.575 3.336 3.506 3.501 3.509 0.173 6 0 "[ . 1]" 1
144 1 3 SER H 1 3 SER QB 3.010 2.647 3.114 2.946 2.790 2.987 . 0 0 "[ . 1]" 1
145 1 4 SER HA 1 4 SER QB 2.820 2.514 3.163 2.463 2.453 2.468 0.061 4 0 "[ . 1]" 1
146 1 5 CYS QB 1 11 CYS HB2 3.526 3.008 4.216 3.422 3.307 3.507 . 0 0 "[ . 1]" 1
147 1 4 SER HB3 1 5 CYS H 3.276 2.833 3.867 3.328 3.263 3.363 . 0 0 "[ . 1]" 1
148 1 5 CYS QB 1 11 CYS QB 2.979 2.625 3.451 2.955 2.874 3.018 . 0 0 "[ . 1]" 1
149 1 5 CYS HA 1 5 CYS HB3 2.740 2.458 3.116 2.610 2.603 2.618 . 0 0 "[ . 1]" 1
150 1 5 CYS HA 1 6 PRO HD2 2.705 2.333 3.167 2.174 2.171 2.179 0.162 1 0 "[ . 1]" 1
151 1 5 CYS HA 1 6 PRO HD3 2.622 2.376 2.951 2.353 2.348 2.359 0.028 3 0 "[ . 1]" 1
152 1 5 CYS H 1 11 CYS QB 3.779 3.185 4.570 4.032 3.904 4.167 . 0 0 "[ . 1]" 1
153 1 3 SER HA 1 5 CYS H 3.750 3.165 4.530 3.217 3.132 3.277 0.034 8 0 "[ . 1]" 1
154 1 5 CYS QB 1 7 GLN H 3.672 3.110 4.420 2.928 2.889 2.960 0.221 8 0 "[ . 1]" 1
155 1 7 GLN HE21 1 19 CYS HB2 3.784 3.189 4.577 4.457 4.120 4.588 0.011 9 0 "[ . 1]" 1
156 1 6 PRO HD2 1 7 GLN H 3.722 3.145 4.491 2.984 2.953 2.995 0.192 9 0 "[ . 1]" 1
157 1 7 GLN QG 1 8 PHE QE 3.690 3.123 4.445 3.134 3.090 3.228 0.032 10 0 "[ . 1]" 1
158 1 8 PHE QD 1 17 PRO HA 3.666 3.106 6.512 6.637 6.615 6.662 0.150 9 0 "[ . 1]" 1
159 1 8 PHE QD 1 9 PRO QD 3.643 3.090 4.186 4.188 4.160 4.197 0.012 4 0 "[ . 1]" 1
160 1 8 PHE HB2 1 8 PHE QD 2.475 2.272 2.745 2.333 2.318 2.354 . 0 0 "[ . 1]" 1
161 1 8 PHE HB2 1 24 CYS HB3 3.622 3.075 4.350 3.061 3.043 3.072 0.032 5 0 "[ . 1]" 1
162 1 8 PHE QE 1 24 CYS QB 3.606 3.064 4.329 4.179 4.140 4.196 . 0 0 "[ . 1]" 1
163 1 8 PHE HB2 1 8 PHE QE 3.596 3.057 4.314 4.356 4.348 4.366 0.051 8 0 "[ . 1]" 1
164 1 8 PHE HB3 1 8 PHE QD 2.420 2.234 2.668 2.454 2.438 2.467 . 0 0 "[ . 1]" 1
165 1 7 GLN QG 1 8 PHE QD 3.526 3.008 3.966 4.145 4.103 4.213 0.247 10 0 "[ . 1]" 1
166 1 8 PHE QD 1 11 CYS HB2 3.513 2.999 4.198 3.396 3.374 3.420 . 0 0 "[ . 1]" 1
167 1 8 PHE HB3 1 8 PHE QE 3.504 2.893 4.386 4.412 4.406 4.417 0.031 1 0 "[ . 1]" 1
168 1 5 CYS QB 1 8 PHE QD 3.456 2.959 4.118 2.870 2.842 2.901 0.117 5 0 "[ . 1]" 1
169 1 8 PHE QE 1 21 GLN HG2 3.419 2.933 4.067 3.017 2.982 3.071 . 0 0 "[ . 1]" 1
170 1 8 PHE QD 1 24 CYS HB2 3.416 2.931 4.062 3.537 3.503 3.568 . 0 0 "[ . 1]" 1
171 1 7 GLN HB3 1 8 PHE QD 3.405 2.924 4.047 3.456 3.218 3.546 . 0 0 "[ . 1]" 1
172 1 8 PHE QD 1 24 CYS HB3 3.392 2.914 4.028 4.019 3.982 4.039 0.010 8 0 "[ . 1]" 1
173 1 8 PHE H 1 8 PHE HB3 3.379 2.905 4.010 3.823 3.812 3.832 . 0 0 "[ . 1]" 1
174 1 8 PHE QE 1 25 GLN QB 3.353 2.887 3.974 4.144 4.134 4.170 0.196 5 0 "[ . 1]" 1
175 1 8 PHE HB3 1 24 CYS HB3 3.227 2.799 3.797 3.376 3.342 3.395 . 0 0 "[ . 1]" 1
176 1 8 PHE QB 1 9 PRO QD 3.220 2.794 3.787 3.187 3.175 3.191 . 0 0 "[ . 1]" 1
177 1 8 PHE QE 1 21 GLN HG3 3.151 2.746 3.691 2.519 2.500 2.542 0.246 5 0 "[ . 1]" 1
178 1 8 PHE QE 1 21 GLN HA 3.105 2.714 3.627 2.939 2.875 2.988 . 0 0 "[ . 1]" 1
179 1 8 PHE HB3 1 11 CYS HB2 3.088 2.701 3.603 3.621 3.614 3.628 0.026 1 0 "[ . 1]" 1
180 1 8 PHE QD 1 21 GLN HG3 3.067 2.687 3.574 3.739 3.713 3.761 0.187 10 0 "[ . 1]" 1
181 1 8 PHE QD 1 21 GLN HA 3.014 2.650 3.500 3.435 3.364 3.480 . 0 0 "[ . 1]" 1
182 1 8 PHE QD 1 21 GLN HG2 2.959 2.612 3.423 3.461 3.440 3.517 0.094 2 0 "[ . 1]" 1
183 1 8 PHE HB2 1 11 CYS HB2 2.846 2.332 3.465 2.273 2.262 2.281 0.071 9 0 "[ . 1]" 1
184 1 8 PHE HA 1 9 PRO HD3 2.835 2.524 3.248 2.371 2.364 2.375 0.160 4 0 "[ . 1]" 1
185 1 8 PHE HA 1 9 PRO HD2 2.694 2.426 3.052 2.422 2.418 2.425 0.007 6 0 "[ . 1]" 1
186 1 8 PHE HA 1 8 PHE QD 2.621 2.375 2.950 3.003 2.988 3.013 0.063 6 0 "[ . 1]" 1
187 1 7 GLN QG 1 8 PHE H 3.834 3.224 4.648 4.379 4.279 4.454 . 0 0 "[ . 1]" 1
188 1 8 PHE QD 1 11 CYS HB3 3.822 3.215 4.630 4.677 4.654 4.698 0.068 9 0 "[ . 1]" 1
189 1 9 PRO QG 1 10 SER H 3.655 3.098 4.396 3.001 2.999 3.003 0.099 3 0 "[ . 1]" 1
190 1 9 PRO QB 1 10 SER H 3.298 2.849 3.897 3.555 3.541 3.565 . 0 0 "[ . 1]" 1
191 1 11 CYS HB2 1 24 CYS HB3 2.874 2.551 3.303 2.391 2.381 2.397 0.170 2 0 "[ . 1]" 1
192 1 11 CYS H 1 16 ALA MB 4.147 3.443 5.086 5.175 5.164 5.191 0.105 4 0 "[ . 1]" 1
193 1 12 SER HA 1 13 PRO HD3 2.453 2.257 2.715 2.666 2.662 2.670 . 0 0 "[ . 1]" 1
194 1 12 SER H 1 12 SER HB2 2.433 2.243 2.686 2.800 2.790 2.811 0.124 9 0 "[ . 1]" 1
195 1 12 SER HA 1 13 PRO HD2 2.625 2.378 2.955 2.227 2.222 2.232 0.155 5 0 "[ . 1]" 1
196 1 11 CYS QB 1 12 SER H 3.705 3.134 4.468 3.877 3.873 3.881 . 0 0 "[ . 1]" 1
197 1 13 PRO HA 1 13 PRO QG 3.517 3.002 4.204 3.473 3.469 3.475 . 0 0 "[ . 1]" 1
198 1 13 PRO HA 1 13 PRO QB 2.666 2.406 3.012 2.213 2.212 2.214 0.194 5 0 "[ . 1]" 1
199 1 14 SER HA 1 14 SER QB 2.268 2.128 2.455 2.378 2.175 2.504 0.049 4 0 "[ . 1]" 1
200 1 13 PRO HA 1 16 ALA MB 3.253 2.917 3.735 2.793 2.771 2.802 0.146 5 0 "[ . 1]" 1
201 1 12 SER HB2 1 14 SER H 3.231 2.802 3.904 4.046 4.043 4.051 0.147 6 0 "[ . 1]" 1
202 1 13 PRO HA 1 14 SER H 3.363 3.104 3.609 3.516 3.515 3.518 . 0 0 "[ . 1]" 1
203 1 13 PRO QD 1 14 SER H 3.704 3.133 4.466 3.036 3.032 3.039 0.101 1 0 "[ . 1]" 1
204 1 12 SER QB 1 15 CYS H 3.258 2.821 3.842 2.777 2.772 2.785 0.049 9 0 "[ . 1]" 1
205 1 15 CYS H 1 16 ALA MB 3.746 3.162 4.155 3.954 3.872 4.038 . 0 0 "[ . 1]" 1
206 1 16 ALA MB 1 17 PRO QD 3.616 3.072 4.343 3.717 3.680 3.768 . 0 0 "[ . 1]" 1
207 1 14 SER HA 1 16 ALA H 3.426 3.138 3.577 3.631 3.610 3.648 0.071 5 0 "[ . 1]" 1
208 1 15 CYS HB2 1 16 ALA H 3.832 3.722 3.944 3.776 3.715 3.871 0.007 5 0 "[ . 1]" 1
209 1 16 ALA MB 1 17 PRO HA 2.266 2.126 2.453 2.079 2.035 2.109 0.091 6 0 "[ . 1]" 1
210 1 18 GLN H 1 18 GLN HB3 2.475 2.272 2.745 2.345 2.328 2.450 . 0 0 "[ . 1]" 1
211 1 18 GLN H 1 18 GLN HG2 3.513 2.999 4.198 2.925 2.889 3.002 0.110 1 0 "[ . 1]" 1
212 1 18 GLN H 1 18 GLN HG3 3.169 2.758 3.717 3.745 3.637 3.813 0.096 4 0 "[ . 1]" 1
213 1 17 PRO QG 1 18 GLN H 3.017 2.652 3.504 3.568 3.554 3.582 0.078 4 0 "[ . 1]" 1
214 1 16 ALA MB 1 18 GLN H 3.778 3.185 4.569 3.955 3.948 3.970 . 0 0 "[ . 1]" 1
215 1 16 ALA MB 1 19 CYS HA 3.638 3.087 4.373 4.406 4.269 4.470 0.097 6 0 "[ . 1]" 1
216 1 19 CYS H 1 19 CYS HB2 3.606 3.364 3.929 3.535 3.487 3.589 . 0 0 "[ . 1]" 1
217 1 19 CYS H 1 19 CYS HB3 3.464 3.065 3.879 4.008 3.989 4.022 0.142 3 0 "[ . 1]" 1
218 1 18 GLN HB2 1 19 CYS H 3.173 2.661 3.923 4.068 3.990 4.081 0.159 10 0 "[ . 1]" 1
219 1 18 GLN HB3 1 19 CYS H 3.143 2.740 3.680 3.841 3.799 4.014 0.334 4 0 "[ . 1]" 1
220 1 19 CYS HA 1 19 CYS HB2 2.816 2.411 3.022 3.018 3.015 3.021 . 0 0 "[ . 1]" 1
221 1 20 SER HA 1 20 SER QB 2.688 2.222 3.143 2.190 2.180 2.226 0.042 4 0 "[ . 1]" 1
222 1 21 GLN H 1 21 GLN HB3 2.467 2.267 2.734 2.718 2.690 2.744 0.009 6 0 "[ . 1]" 1
223 1 8 PHE QD 1 21 GLN H 3.601 3.061 4.521 4.609 4.586 4.636 0.115 4 0 "[ . 1]" 1
224 1 21 GLN HA 1 24 CYS QB 3.171 2.760 3.720 2.780 2.748 2.845 0.012 6 0 "[ . 1]" 1
225 1 22 GLN H 1 22 GLN HB2 2.751 2.466 3.132 2.382 2.365 2.395 0.101 7 0 "[ . 1]" 1
226 1 22 GLN QG 1 23 CYS H 3.655 3.098 4.396 4.292 4.249 4.399 0.003 6 0 "[ . 1]" 1
227 1 22 GLN HB3 1 23 CYS H 3.217 2.792 3.784 3.142 3.084 3.186 . 0 0 "[ . 1]" 1
228 1 21 GLN HA 1 23 CYS H 4.005 3.344 4.888 4.658 4.628 4.702 . 0 0 "[ . 1]" 1
229 1 23 CYS HA 1 24 CYS H 3.338 2.877 3.953 3.564 3.558 3.570 . 0 0 "[ . 1]" 1
230 1 23 CYS HB3 1 24 CYS H 2.809 2.506 3.212 2.499 2.495 2.504 0.011 3 0 "[ . 1]" 1
231 1 23 CYS HA 1 25 GLN H 3.611 3.068 4.336 4.376 4.368 4.389 0.053 5 0 "[ . 1]" 1
232 1 25 GLN H 1 25 GLN HB2 2.703 2.432 3.064 2.314 2.299 2.319 0.133 5 0 "[ . 1]" 1
233 1 24 CYS HB3 1 25 GLN H 3.705 3.134 4.468 3.891 3.882 3.899 . 0 0 "[ . 1]" 1
234 1 26 GLN HA 1 27 PRO QD 2.768 2.478 3.155 2.381 2.282 2.421 0.196 2 0 "[ . 1]" 1
235 1 5 CYS HA 1 19 CYS QB 3.660 3.416 4.875 4.255 4.171 4.388 . 0 0 "[ . 1]" 1
236 1 4 SER HB3 1 16 ALA MB 3.360 3.116 3.975 3.082 3.071 3.099 0.045 5 0 "[ . 1]" 1
237 1 4 SER HB2 1 16 ALA MB 3.660 3.416 4.675 3.933 3.809 4.031 . 0 0 "[ . 1]" 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 5
_Distance_constraint_stats_list.Viol_count 15
_Distance_constraint_stats_list.Viol_total 20.996
_Distance_constraint_stats_list.Viol_max 0.217
_Distance_constraint_stats_list.Viol_rms 0.0833
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0420
_Distance_constraint_stats_list.Viol_average_violations_only 0.1400
_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 12 SER 0.000 0.000 . 0 "[ . 1]"
1 13 PRO 2.100 0.217 9 0 "[ . 1]"
1 15 CYS 0.000 0.000 . 0 "[ . 1]"
1 16 ALA 2.100 0.217 9 0 "[ . 1]"
1 18 GLN 0.000 0.000 . 0 "[ . 1]"
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 SER O 1 15 CYS H 2.100 . 2.300 1.958 1.935 1.977 . 0 0 "[ . 1]" 2
2 1 13 PRO O 1 16 ALA H 2.100 . 2.300 2.301 2.292 2.313 0.013 9 0 "[ . 1]" 2
3 1 12 SER O 1 15 CYS N 2.800 2.500 3.100 2.669 2.656 2.680 . 0 0 "[ . 1]" 2
4 1 13 PRO O 1 16 ALA N 2.800 2.500 3.000 3.206 3.198 3.217 0.217 9 0 "[ . 1]" 2
5 1 15 CYS HA 1 18 GLN QG 3.660 3.316 4.675 3.538 3.392 4.160 . 0 0 "[ . 1]" 2
stop_
save_