NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
593272 |
2mpj   |
19986 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2mpj
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 146
_Distance_constraint_stats_list.Viol_count 39
_Distance_constraint_stats_list.Viol_total 147.420
_Distance_constraint_stats_list.Viol_max 0.532
_Distance_constraint_stats_list.Viol_rms 0.0405
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0045
_Distance_constraint_stats_list.Viol_average_violations_only 0.2520
_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 ARG 0.000 0.000 . 0 "[ . 1 .]"
1 3 SER 0.000 0.000 . 0 "[ . 1 .]"
1 4 GLY 0.733 0.377 12 0 "[ . 1 .]"
1 5 ASP 0.733 0.377 12 0 "[ . 1 .]"
1 6 THR 2.310 0.464 4 0 "[ . 1 .]"
1 7 CYS 2.234 0.464 4 0 "[ . 1 .]"
1 8 PHE 0.422 0.422 1 0 "[ . 1 .]"
1 9 ARG 0.422 0.422 1 0 "[ . 1 .]"
1 10 CYS 0.000 0.000 . 0 "[ . 1 .]"
1 11 GLY 0.000 0.000 . 0 "[ . 1 .]"
1 12 GLY 0.000 0.000 . 0 "[ . 1 .]"
1 13 MET 4.934 0.532 1 2 "[+ - . 1 .]"
1 14 GLY 0.819 0.279 9 0 "[ . 1 .]"
1 15 HIS 0.148 0.114 11 0 "[ . 1 .]"
1 16 TRP 0.952 0.233 8 0 "[ . 1 .]"
1 17 ALA 0.531 0.203 1 0 "[ . 1 .]"
1 18 SER 0.000 0.000 . 0 "[ . 1 .]"
1 19 GLN 0.000 0.000 . 0 "[ . 1 .]"
1 20 CYS 0.000 0.000 . 0 "[ . 1 .]"
1 21 PRO 0.148 0.114 11 0 "[ . 1 .]"
1 22 GLY 0.000 0.000 . 0 "[ . 1 .]"
1 23 SER 0.000 0.000 . 0 "[ . 1 .]"
1 24 VAL 0.000 0.000 . 0 "[ . 1 .]"
1 25 PRO 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 8 PHE QE 1 9 ARG HG2 2.487 . 3.260 2.545 2.437 2.757 . 0 0 "[ . 1 .]" 1
2 1 2 ARG QD 1 2 ARG HE 3.491 . 5.014 2.471 2.358 2.495 . 0 0 "[ . 1 .]" 1
3 1 15 HIS H 1 15 HIS QB 3.046 . 4.206 3.036 2.829 3.152 . 0 0 "[ . 1 .]" 1
4 1 18 SER H 1 18 SER HA 3.034 . 4.185 2.672 2.602 2.713 . 0 0 "[ . 1 .]" 1
5 1 23 SER H 1 23 SER QB 2.609 . 3.460 2.511 2.284 2.757 . 0 0 "[ . 1 .]" 1
6 1 3 SER H 1 3 SER QB 3.175 . 4.435 2.812 2.529 3.243 . 0 0 "[ . 1 .]" 1
7 1 18 SER H 1 18 SER HB2 2.752 . 3.698 2.515 2.314 2.843 . 0 0 "[ . 1 .]" 1
8 1 16 TRP HB2 1 18 SER H 3.201 . 4.482 3.586 3.056 4.409 . 0 0 "[ . 1 .]" 1
9 1 5 ASP H 1 5 ASP QB 2.696 . 3.604 2.524 2.291 2.749 . 0 0 "[ . 1 .]" 1
10 1 5 ASP QB 1 6 THR H 3.513 . 5.056 3.718 3.423 3.922 . 0 0 "[ . 1 .]" 1
11 1 19 GLN H 1 19 GLN QG 2.866 . 3.893 2.932 2.590 3.290 . 0 0 "[ . 1 .]" 1
12 1 16 TRP H 1 19 GLN QB 3.156 . 4.401 2.748 2.548 2.973 . 0 0 "[ . 1 .]" 1
13 1 19 GLN H 1 19 GLN QB 2.570 . 3.396 2.624 2.509 2.702 . 0 0 "[ . 1 .]" 1
14 1 8 PHE H 1 9 ARG H 2.328 . 3.005 2.220 2.128 2.319 . 0 0 "[ . 1 .]" 1
15 1 9 ARG H 1 9 ARG QD 4.137 . 6.277 4.110 3.836 4.419 . 0 0 "[ . 1 .]" 1
16 1 2 ARG HD2 1 2 ARG HG2 2.786 . 3.756 2.194 2.037 2.303 . 0 0 "[ . 1 .]" 1
17 1 16 TRP H 1 19 GLN QG 3.877 . 5.756 3.721 3.182 4.133 . 0 0 "[ . 1 .]" 1
18 1 9 ARG H 1 9 ARG HG2 2.881 . 3.918 2.868 2.644 3.511 . 0 0 "[ . 1 .]" 1
19 1 15 HIS HD2 1 19 GLN QB 2.672 . 3.564 2.655 2.290 2.881 . 0 0 "[ . 1 .]" 1
20 1 15 HIS HB2 1 19 GLN QB 2.607 . 3.457 2.706 2.464 3.035 . 0 0 "[ . 1 .]" 1
21 1 9 ARG HE 1 9 ARG HG2 3.429 . 4.899 2.990 2.442 3.631 . 0 0 "[ . 1 .]" 1
22 1 7 CYS HB2 1 15 HIS HE1 3.606 . 5.232 4.035 3.863 4.174 . 0 0 "[ . 1 .]" 1
23 1 16 TRP HB3 1 16 TRP HE3 3.134 . 4.361 2.891 2.583 4.200 . 0 0 "[ . 1 .]" 1
24 1 16 TRP HB3 1 16 TRP HD1 3.865 . 5.732 3.617 2.585 3.821 . 0 0 "[ . 1 .]" 1
25 1 15 HIS HE1 1 21 PRO HD3 3.119 . 4.335 3.913 3.556 4.449 0.114 11 0 "[ . 1 .]" 1
26 1 8 PHE HB2 1 8 PHE QE 3.376 . 4.801 4.428 4.415 4.441 . 0 0 "[ . 1 .]" 1
27 1 8 PHE HB2 1 8 PHE QD 2.626 . 3.488 2.478 2.441 2.522 . 0 0 "[ . 1 .]" 1
28 1 20 CYS H 1 20 CYS HB3 2.999 . 4.123 3.531 2.752 3.604 . 0 0 "[ . 1 .]" 1
29 1 15 HIS HD2 1 20 CYS HB3 3.224 . 6.000 4.745 4.629 4.949 . 0 0 "[ . 1 .]" 1
30 1 8 PHE HB3 1 8 PHE QE 3.207 . 4.493 4.389 4.383 4.400 . 0 0 "[ . 1 .]" 1
31 1 8 PHE HB3 1 8 PHE QD 2.527 . 3.325 2.324 2.305 2.346 . 0 0 "[ . 1 .]" 1
32 1 16 TRP HB2 1 16 TRP HE3 4.071 . 6.143 3.975 2.583 4.238 . 0 0 "[ . 1 .]" 1
33 1 16 TRP HB2 1 16 TRP HD1 2.879 . 3.915 2.779 2.575 3.821 . 0 0 "[ . 1 .]" 1
34 1 15 HIS HE1 1 21 PRO HD2 3.264 . 4.596 3.529 3.340 4.001 . 0 0 "[ . 1 .]" 1
35 1 15 HIS HB2 1 15 HIS HD2 2.436 . 3.178 2.617 2.598 2.636 . 0 0 "[ . 1 .]" 1
36 1 20 CYS H 1 20 CYS HB2 2.479 . 3.247 2.449 2.287 2.571 . 0 0 "[ . 1 .]" 1
37 1 7 CYS HB3 1 15 HIS HE1 3.903 . 5.807 3.784 3.632 3.926 . 0 0 "[ . 1 .]" 1
38 1 16 TRP H 1 16 TRP HA 2.941 . 4.022 2.905 2.871 2.936 . 0 0 "[ . 1 .]" 1
39 1 10 CYS HA 1 11 GLY H 3.277 . 4.619 3.402 3.358 3.436 . 0 0 "[ . 1 .]" 1
40 1 16 TRP HA 1 16 TRP HE3 3.146 . 4.383 3.054 2.584 4.616 0.233 8 0 "[ . 1 .]" 1
41 1 16 TRP HA 1 17 ALA H 2.398 . 3.117 2.330 2.192 2.456 . 0 0 "[ . 1 .]" 1
42 1 16 TRP HA 1 16 TRP HD1 3.129 . 4.353 4.142 3.131 4.556 0.203 5 0 "[ . 1 .]" 1
43 1 17 ALA H 1 17 ALA HA 2.684 . 3.585 2.708 2.641 2.752 . 0 0 "[ . 1 .]" 1
44 1 17 ALA HA 1 18 SER H 3.575 . 5.173 3.548 3.481 3.591 . 0 0 "[ . 1 .]" 1
45 1 15 HIS HA 1 16 TRP H 2.392 . 3.107 2.434 2.342 2.480 . 0 0 "[ . 1 .]" 1
46 1 15 HIS H 1 15 HIS HA 2.763 . 3.718 2.917 2.889 2.934 . 0 0 "[ . 1 .]" 1
47 1 15 HIS HA 1 15 HIS HD2 4.255 . 6.518 4.735 4.667 4.804 . 0 0 "[ . 1 .]" 1
48 1 8 PHE HA 1 9 ARG H 3.483 . 4.999 3.310 3.224 3.433 . 0 0 "[ . 1 .]" 1
49 1 8 PHE H 1 8 PHE HA 2.812 . 3.801 2.847 2.831 2.867 . 0 0 "[ . 1 .]" 1
50 1 8 PHE HA 1 11 GLY H 3.411 . 4.865 3.527 3.198 3.833 . 0 0 "[ . 1 .]" 1
51 1 5 ASP HA 1 6 THR H 2.411 . 3.137 2.307 2.199 2.409 . 0 0 "[ . 1 .]" 1
52 1 8 PHE HA 1 8 PHE QD 3.355 . 4.762 3.730 3.714 3.740 . 0 0 "[ . 1 .]" 1
53 1 19 GLN H 1 19 GLN HA 2.877 . 3.912 2.945 2.931 2.951 . 0 0 "[ . 1 .]" 1
54 1 19 GLN HA 1 20 CYS H 2.946 . 4.031 3.003 2.905 3.098 . 0 0 "[ . 1 .]" 1
55 1 6 THR HA 1 7 CYS H 2.168 . 2.755 2.162 2.102 2.206 . 0 0 "[ . 1 .]" 1
56 1 21 PRO HA 1 23 SER H 3.742 . 5.492 3.848 3.395 5.215 . 0 0 "[ . 1 .]" 1
57 1 24 VAL H 1 24 VAL HA 2.742 . 3.682 2.904 2.800 2.948 . 0 0 "[ . 1 .]" 1
58 1 2 ARG HA 1 3 SER H 2.668 . 3.558 2.663 2.172 3.463 . 0 0 "[ . 1 .]" 1
59 1 3 SER HA 1 4 GLY H 2.781 . 3.748 2.881 2.208 3.468 . 0 0 "[ . 1 .]" 1
60 1 7 CYS HA 1 17 ALA H 3.212 . 4.501 3.568 3.234 3.918 . 0 0 "[ . 1 .]" 1
61 1 7 CYS H 1 7 CYS HA 2.791 . 3.765 2.923 2.868 2.947 . 0 0 "[ . 1 .]" 1
62 1 7 CYS HA 1 8 PHE H 2.172 . 2.762 2.195 2.167 2.219 . 0 0 "[ . 1 .]" 1
63 1 14 GLY H 1 14 GLY HA2 2.717 . 3.640 2.478 2.393 2.578 . 0 0 "[ . 1 .]" 1
64 1 11 GLY H 1 11 GLY HA3 2.885 . 3.926 2.918 2.893 2.934 . 0 0 "[ . 1 .]" 1
65 1 8 PHE QD 1 9 ARG HA 3.237 . 4.546 3.258 2.907 3.457 . 0 0 "[ . 1 .]" 1
66 1 14 GLY HA2 1 15 HIS H 3.463 . 4.962 3.473 3.410 3.561 . 0 0 "[ . 1 .]" 1
67 1 12 GLY H 1 12 GLY HA2 2.863 . 3.888 2.899 2.881 2.921 . 0 0 "[ . 1 .]" 1
68 1 12 GLY HA2 1 13 MET H 2.464 . 3.223 2.487 2.205 2.790 . 0 0 "[ . 1 .]" 1
69 1 12 GLY HA2 1 15 HIS HE1 4.891 . 7.882 4.980 4.778 5.210 . 0 0 "[ . 1 .]" 1
70 1 15 HIS HE1 1 20 CYS HA 3.763 . 5.533 3.935 3.815 4.300 . 0 0 "[ . 1 .]" 1
71 1 20 CYS H 1 20 CYS HA 2.856 . 3.876 2.813 2.785 2.875 . 0 0 "[ . 1 .]" 1
72 1 15 HIS HD2 1 20 CYS HA 2.274 . 2.920 2.376 2.154 2.866 . 0 0 "[ . 1 .]" 1
73 1 4 GLY HA2 1 5 ASP H 2.809 . 3.795 2.976 2.558 3.532 . 0 0 "[ . 1 .]" 1
74 1 23 SER H 1 23 SER HA 2.549 . 3.361 2.882 2.791 2.938 . 0 0 "[ . 1 .]" 1
75 1 22 GLY H 1 22 GLY HA2 2.567 . 3.391 2.734 2.355 2.948 . 0 0 "[ . 1 .]" 1
76 1 4 GLY H 1 4 GLY HA3 2.675 . 3.570 2.565 2.322 2.949 . 0 0 "[ . 1 .]" 1
77 1 4 GLY HA3 1 5 ASP H 3.335 . 4.725 3.227 2.158 3.556 . 0 0 "[ . 1 .]" 1
78 1 11 GLY HA2 1 12 GLY H 3.314 . 4.687 3.311 3.222 3.384 . 0 0 "[ . 1 .]" 1
79 1 6 THR HB 1 7 CYS H 2.815 . 3.805 3.480 2.883 4.269 0.464 4 0 "[ . 1 .]" 1
80 1 11 GLY H 1 11 GLY HA2 2.273 . 2.919 2.350 2.321 2.378 . 0 0 "[ . 1 .]" 1
81 1 6 THR H 1 6 THR HB 3.264 . 4.596 3.277 2.601 3.677 . 0 0 "[ . 1 .]" 1
82 1 14 GLY H 1 14 GLY HA3 2.780 . 3.746 2.951 2.942 2.957 . 0 0 "[ . 1 .]" 1
83 1 14 GLY HA3 1 15 HIS H 2.903 . 3.957 2.989 2.757 3.125 . 0 0 "[ . 1 .]" 1
84 1 12 GLY H 1 12 GLY HA3 2.386 . 3.098 2.330 2.315 2.359 . 0 0 "[ . 1 .]" 1
85 1 12 GLY HA3 1 13 MET H 2.587 . 3.423 2.642 2.350 3.025 . 0 0 "[ . 1 .]" 1
86 1 12 GLY HA3 1 15 HIS HE1 2.904 . 3.958 3.227 3.022 3.466 . 0 0 "[ . 1 .]" 1
87 1 16 TRP HB3 1 17 ALA H 2.709 . 3.626 2.553 2.163 3.829 0.203 1 0 "[ . 1 .]" 1
88 1 16 TRP H 1 16 TRP HB3 3.543 . 5.112 3.539 2.450 3.693 . 0 0 "[ . 1 .]" 1
89 1 8 PHE H 1 8 PHE HB2 3.079 . 4.264 3.575 3.536 3.618 . 0 0 "[ . 1 .]" 1
90 1 8 PHE H 1 8 PHE HB3 2.608 . 3.458 2.764 2.671 2.852 . 0 0 "[ . 1 .]" 1
91 1 16 TRP HB2 1 17 ALA H 3.661 . 5.337 3.702 3.507 3.895 . 0 0 "[ . 1 .]" 1
92 1 21 PRO HD2 1 22 GLY H 3.346 . 6.000 5.508 5.391 5.658 . 0 0 "[ . 1 .]" 1
93 1 19 GLN H 1 20 CYS HB2 4.054 . 6.109 4.642 3.648 4.899 . 0 0 "[ . 1 .]" 1
94 1 7 CYS HB3 1 12 GLY H 2.714 . 3.635 2.820 2.664 3.053 . 0 0 "[ . 1 .]" 1
95 1 7 CYS H 1 7 CYS HB3 2.686 . 3.588 2.778 2.641 2.935 . 0 0 "[ . 1 .]" 1
96 1 7 CYS HB3 1 10 CYS H 3.051 . 4.214 3.216 3.105 3.374 . 0 0 "[ . 1 .]" 1
97 1 7 CYS HB3 1 11 GLY H 3.091 . 4.286 3.278 3.066 3.538 . 0 0 "[ . 1 .]" 1
98 1 10 CYS H 1 10 CYS HB3 2.858 . 3.879 2.983 2.845 3.153 . 0 0 "[ . 1 .]" 1
99 1 13 MET H 1 13 MET HG3 3.048 . 4.209 3.343 2.687 4.075 . 0 0 "[ . 1 .]" 1
100 1 24 VAL H 1 24 VAL HB 3.275 . 4.615 3.409 2.682 3.811 . 0 0 "[ . 1 .]" 1
101 1 7 CYS HB2 1 12 GLY H 4.007 . 6.014 4.333 4.132 4.519 . 0 0 "[ . 1 .]" 1
102 1 7 CYS H 1 7 CYS HB2 2.433 . 3.173 2.492 2.272 2.698 . 0 0 "[ . 1 .]" 1
103 1 13 MET HB3 1 14 GLY H 2.942 . 4.024 3.668 2.790 4.159 0.135 14 0 "[ . 1 .]" 1
104 1 13 MET H 1 13 MET HB3 3.469 . 4.973 3.322 2.938 3.782 . 0 0 "[ . 1 .]" 1
105 1 9 ARG H 1 9 ARG HB3 3.354 . 4.760 3.583 3.396 3.633 . 0 0 "[ . 1 .]" 1
106 1 9 ARG HB3 1 10 CYS H 3.263 . 4.594 3.549 3.159 3.790 . 0 0 "[ . 1 .]" 1
107 1 13 MET HB2 1 14 GLY H 4.150 . 6.303 3.200 2.413 4.068 . 0 0 "[ . 1 .]" 1
108 1 13 MET H 1 13 MET HB2 2.579 . 3.411 3.432 2.469 3.943 0.532 1 2 "[+ - . 1 .]" 1
109 1 9 ARG HB2 1 10 CYS H 2.788 . 3.760 2.872 2.544 3.164 . 0 0 "[ . 1 .]" 1
110 1 9 ARG H 1 9 ARG HB2 2.521 . 3.315 2.337 2.171 2.405 . 0 0 "[ . 1 .]" 1
111 1 2 ARG HB3 1 3 SER H 4.416 . 6.854 4.257 2.541 4.596 . 0 0 "[ . 1 .]" 1
112 1 17 ALA H 1 17 ALA MB 2.115 . 2.674 2.187 2.172 2.211 . 0 0 "[ . 1 .]" 1
113 1 15 HIS HB3 1 15 HIS HD1 3.110 . 4.319 2.889 2.821 2.948 . 0 0 "[ . 1 .]" 1
114 1 8 PHE H 1 8 PHE QD 2.819 . 3.812 2.546 2.378 2.706 . 0 0 "[ . 1 .]" 1
115 1 7 CYS H 1 12 GLY H 3.951 . 5.902 4.475 4.311 4.647 . 0 0 "[ . 1 .]" 1
116 1 6 THR H 1 7 CYS H 4.206 . 6.417 4.439 4.205 4.537 . 0 0 "[ . 1 .]" 1
117 1 16 TRP H 1 16 TRP HD1 3.587 . 5.195 3.295 2.592 4.819 . 0 0 "[ . 1 .]" 1
118 1 15 HIS HD2 1 16 TRP H 3.607 . 5.233 3.749 3.551 3.937 . 0 0 "[ . 1 .]" 1
119 1 16 TRP HA 1 17 ALA MB 3.771 . 5.549 4.069 3.960 4.216 . 0 0 "[ . 1 .]" 1
120 1 14 GLY H 1 15 HIS H 2.557 . 3.374 2.539 2.337 2.857 . 0 0 "[ . 1 .]" 1
121 1 6 THR HA 1 14 GLY H 3.067 . 4.243 3.550 3.020 4.522 0.279 9 0 "[ . 1 .]" 1
122 1 13 MET H 1 13 MET HG2 3.584 . 5.189 2.992 2.479 4.033 . 0 0 "[ . 1 .]" 1
123 1 12 GLY H 1 15 HIS HE1 3.886 . 5.774 4.008 3.861 4.165 . 0 0 "[ . 1 .]" 1
124 1 9 ARG H 1 11 GLY H 3.164 . 4.415 3.384 3.272 3.602 . 0 0 "[ . 1 .]" 1
125 1 19 GLN H 1 20 CYS H 2.417 . 3.147 2.381 2.211 2.472 . 0 0 "[ . 1 .]" 1
126 1 4 GLY H 1 5 ASP H 3.009 . 4.140 2.948 1.855 4.517 0.377 12 0 "[ . 1 .]" 1
127 1 3 SER H 1 3 SER HA 2.980 . 4.090 2.876 2.275 2.947 . 0 0 "[ . 1 .]" 1
128 1 22 GLY H 1 22 GLY HA3 2.994 . 4.114 2.652 2.321 2.956 . 0 0 "[ . 1 .]" 1
129 1 8 PHE H 1 9 ARG HA 3.664 . 5.342 5.107 4.995 5.197 . 0 0 "[ . 1 .]" 1
130 1 7 CYS HB2 1 10 CYS H 4.266 . 6.541 4.778 4.609 4.951 . 0 0 "[ . 1 .]" 1
131 1 15 HIS HB2 1 19 GLN H 3.524 . 5.077 4.811 4.563 5.021 . 0 0 "[ . 1 .]" 1
132 1 6 THR MG 1 7 CYS H 3.191 . 4.464 3.348 2.681 3.728 . 0 0 "[ . 1 .]" 1
133 1 6 THR H 1 6 THR MG 2.984 . 4.097 3.219 2.770 3.896 . 0 0 "[ . 1 .]" 1
134 1 20 CYS HA 1 21 PRO HD3 2.420 . 3.152 2.178 2.006 2.398 . 0 0 "[ . 1 .]" 1
135 1 20 CYS HA 1 21 PRO HD2 2.378 . 3.085 2.342 2.165 2.497 . 0 0 "[ . 1 .]" 1
136 1 20 CYS HA 1 20 CYS HB3 2.757 . 3.707 2.539 2.436 2.995 . 0 0 "[ . 1 .]" 1
137 1 24 VAL HA 1 25 PRO HD2 3.582 . 5.186 2.503 2.039 3.209 . 0 0 "[ . 1 .]" 1
138 1 17 ALA H 1 18 SER H 3.555 . 5.135 3.027 2.875 3.289 . 0 0 "[ . 1 .]" 1
139 1 6 THR HB 1 6 THR MG 1.950 . 2.426 2.130 2.127 2.134 . 0 0 "[ . 1 .]" 1
140 1 6 THR HA 1 6 THR MG 2.265 . 2.906 2.249 2.178 2.325 . 0 0 "[ . 1 .]" 1
141 1 11 GLY H 1 12 GLY H 2.685 . 3.586 2.469 2.389 2.571 . 0 0 "[ . 1 .]" 1
142 1 15 HIS HB2 1 16 TRP H 2.187 . 2.785 2.320 2.261 2.415 . 0 0 "[ . 1 .]" 1
143 1 7 CYS HA 1 17 ALA MB 2.964 . 4.062 3.564 3.068 4.227 0.165 4 0 "[ . 1 .]" 1
144 1 8 PHE QD 1 9 ARG HG2 2.687 . 3.589 3.061 2.474 4.011 0.422 1 0 "[ . 1 .]" 1
145 1 8 PHE HZ 1 17 ALA MB 2.780 . 3.746 2.862 2.626 3.000 . 0 0 "[ . 1 .]" 1
146 1 10 CYS H 1 10 CYS HB2 3.908 . 5.817 3.739 3.671 3.802 . 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 3
_Distance_constraint_stats_list.Viol_count 16
_Distance_constraint_stats_list.Viol_total 111.343
_Distance_constraint_stats_list.Viol_max 0.758
_Distance_constraint_stats_list.Viol_rms 0.2542
_Distance_constraint_stats_list.Viol_average_all_restraints 0.1650
_Distance_constraint_stats_list.Viol_average_violations_only 0.4639
_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 5 ASP 0.000 0.000 . 0 "[ . 1 .]"
1 7 CYS 7.423 0.758 14 7 "[ *- * ** 1 *+.]"
1 12 GLY 7.423 0.758 14 7 "[ *- * ** 1 *+.]"
1 14 GLY 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 7 CYS H 1 12 GLY O 2.200 . 2.700 2.053 1.700 2.472 0.030 5 0 "[ . 1 .]" 2
2 1 7 CYS O 1 12 GLY H 2.200 . 2.700 3.193 2.878 3.458 0.758 14 7 "[ *- * ** 1 *+.]" 2
3 1 5 ASP O 1 14 GLY H 2.200 . 2.700 1.964 1.735 2.236 . 0 0 "[ . 1 .]" 2
stop_
save_
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