NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
608801 |
5kwz   |
30143 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_5kwz
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 199
_Distance_constraint_stats_list.Viol_count 140
_Distance_constraint_stats_list.Viol_total 99.703
_Distance_constraint_stats_list.Viol_max 0.135
_Distance_constraint_stats_list.Viol_rms 0.0085
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0013
_Distance_constraint_stats_list.Viol_average_violations_only 0.0356
_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 HIS 0.000 0.000 . 0 "[ . 1 . 2]"
1 2 ASP 0.389 0.061 14 0 "[ . 1 . 2]"
1 3 PRO 0.389 0.061 14 0 "[ . 1 . 2]"
1 4 GLU 0.045 0.023 1 0 "[ . 1 . 2]"
1 5 LYS 0.136 0.065 10 0 "[ . 1 . 2]"
1 6 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
1 7 LYS 2.159 0.110 12 0 "[ . 1 . 2]"
1 8 GLU 1.154 0.062 15 0 "[ . 1 . 2]"
1 9 CYS 0.762 0.110 12 0 "[ . 1 . 2]"
1 10 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 11 LYS 0.329 0.054 18 0 "[ . 1 . 2]"
1 12 LYS 0.119 0.037 5 0 "[ . 1 . 2]"
1 13 TYR 0.499 0.060 6 0 "[ . 1 . 2]"
1 14 THR 0.008 0.008 2 0 "[ . 1 . 2]"
1 15 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
1 16 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 17 LYS 0.002 0.002 7 0 "[ . 1 . 2]"
1 18 LYS 0.483 0.060 6 0 "[ . 1 . 2]"
1 19 ARG 0.062 0.031 18 0 "[ . 1 . 2]"
1 20 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 21 GLU 1.619 0.135 7 0 "[ . 1 . 2]"
1 22 CYS 0.804 0.097 16 0 "[ . 1 . 2]"
1 23 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 24 ARG 0.106 0.056 18 0 "[ . 1 . 2]"
1 25 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 26 ALA 0.026 0.026 5 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 26 ALA H 1 26 ALA MB 2.525 . 3.250 2.248 2.206 2.326 . 0 0 "[ . 1 . 2]" 1
2 1 9 CYS HB2 1 10 GLU H 3.150 . 4.500 2.950 2.458 3.462 . 0 0 "[ . 1 . 2]" 1
3 1 2 ASP H 1 26 ALA HA 3.280 . 4.760 3.481 2.951 3.974 . 0 0 "[ . 1 . 2]" 1
4 1 2 ASP HA 1 3 PRO HD2 2.535 . 3.270 2.290 2.002 2.899 . 0 0 "[ . 1 . 2]" 1
5 1 2 ASP HA 1 3 PRO HD3 2.625 . 3.450 2.306 1.947 2.625 . 0 0 "[ . 1 . 2]" 1
6 1 15 ASP HA 1 16 PRO HD2 2.665 . 3.530 2.325 2.021 2.753 . 0 0 "[ . 1 . 2]" 1
7 1 15 ASP HA 1 16 PRO HD3 2.665 . 3.530 2.175 1.901 2.548 . 0 0 "[ . 1 . 2]" 1
8 1 15 ASP H 1 15 ASP HB2 2.590 . 3.380 2.585 2.286 2.725 . 0 0 "[ . 1 . 2]" 1
9 1 15 ASP H 1 15 ASP HB3 2.590 . 3.380 2.446 2.362 2.518 . 0 0 "[ . 1 . 2]" 1
10 1 14 THR MG 1 15 ASP H 3.380 . 4.960 3.866 2.532 4.302 . 0 0 "[ . 1 . 2]" 1
11 1 14 THR H 1 14 THR MG 2.880 . 3.960 2.878 2.027 3.798 . 0 0 "[ . 1 . 2]" 1
12 1 14 THR HB 1 15 ASP H 3.305 . 4.810 3.686 2.887 4.184 . 0 0 "[ . 1 . 2]" 1
13 1 14 THR H 1 15 ASP H 2.515 . 3.230 2.145 1.921 2.293 . 0 0 "[ . 1 . 2]" 1
14 1 13 TYR HA 1 14 THR H 2.455 . 3.110 2.141 2.027 2.336 . 0 0 "[ . 1 . 2]" 1
15 1 13 TYR HA 1 13 TYR QD 2.650 . 3.500 2.822 2.624 3.061 . 0 0 "[ . 1 . 2]" 1
16 1 13 TYR H 1 13 TYR HB2 2.735 . 3.670 2.554 2.425 2.738 . 0 0 "[ . 1 . 2]" 1
17 1 24 ARG H 1 25 LYS H 2.695 . 3.590 2.440 2.229 2.690 . 0 0 "[ . 1 . 2]" 1
18 1 13 TYR QD 1 14 THR H 3.280 . 4.760 4.300 3.873 4.768 0.008 2 0 "[ . 1 . 2]" 1
19 1 13 TYR H 1 14 THR H 3.310 . 4.820 4.215 3.824 4.437 . 0 0 "[ . 1 . 2]" 1
20 1 11 LYS H 1 12 LYS H 2.605 . 3.410 2.555 2.307 2.744 . 0 0 "[ . 1 . 2]" 1
21 1 12 LYS H 1 13 TYR H 2.710 . 3.620 2.632 2.391 2.877 . 0 0 "[ . 1 . 2]" 1
22 1 12 LYS HB2 1 13 TYR H 3.175 . 4.550 3.420 2.540 4.013 . 0 0 "[ . 1 . 2]" 1
23 1 12 LYS HB3 1 13 TYR H 3.175 . 4.550 2.996 2.394 3.891 . 0 0 "[ . 1 . 2]" 1
24 1 11 LYS HB2 1 12 LYS H 3.165 . 4.530 3.653 2.407 4.183 . 0 0 "[ . 1 . 2]" 1
25 1 11 LYS HB3 1 12 LYS H 3.165 . 4.530 2.713 2.214 4.301 . 0 0 "[ . 1 . 2]" 1
26 1 10 GLU H 1 10 GLU HG2 3.495 . 5.190 4.294 3.300 4.519 . 0 0 "[ . 1 . 2]" 1
27 1 10 GLU H 1 10 GLU HG3 3.495 . 5.190 4.134 2.141 4.526 . 0 0 "[ . 1 . 2]" 1
28 1 10 GLU H 1 10 GLU HB2 2.940 . 4.080 2.505 2.281 2.576 . 0 0 "[ . 1 . 2]" 1
29 1 10 GLU HB2 1 11 LYS H 3.200 . 4.600 3.701 2.660 4.110 . 0 0 "[ . 1 . 2]" 1
30 1 10 GLU HB3 1 11 LYS H 3.200 . 4.600 2.845 2.435 3.932 . 0 0 "[ . 1 . 2]" 1
31 1 10 GLU H 1 10 GLU HB3 2.940 . 4.080 2.655 2.371 3.630 . 0 0 "[ . 1 . 2]" 1
32 1 10 GLU H 1 11 LYS H 2.755 . 3.710 2.492 2.241 2.617 . 0 0 "[ . 1 . 2]" 1
33 1 9 CYS HB3 1 10 GLU H 3.150 . 4.500 3.793 3.416 4.071 . 0 0 "[ . 1 . 2]" 1
34 1 9 CYS H 1 9 CYS HB2 2.915 . 4.030 2.472 2.393 2.571 . 0 0 "[ . 1 . 2]" 1
35 1 9 CYS H 1 9 CYS HB3 2.915 . 4.030 3.633 3.588 3.703 . 0 0 "[ . 1 . 2]" 1
36 1 9 CYS H 1 10 GLU H 2.790 . 3.780 2.599 2.415 2.818 . 0 0 "[ . 1 . 2]" 1
37 1 21 GLU H 1 22 CYS H 2.995 . 4.190 2.729 2.596 2.864 . 0 0 "[ . 1 . 2]" 1
38 1 22 CYS H 1 23 LYS H 2.745 . 3.690 2.620 2.520 2.782 . 0 0 "[ . 1 . 2]" 1
39 1 22 CYS H 1 22 CYS HB2 2.580 . 3.360 2.600 2.425 2.733 . 0 0 "[ . 1 . 2]" 1
40 1 22 CYS H 1 22 CYS HB3 2.580 . 3.360 2.552 2.416 2.663 . 0 0 "[ . 1 . 2]" 1
41 1 21 GLU HB2 1 22 CYS H 2.895 . 3.990 2.952 2.321 3.766 . 0 0 "[ . 1 . 2]" 1
42 1 21 GLU HB3 1 22 CYS H 2.875 . 3.950 3.123 2.165 3.675 . 0 0 "[ . 1 . 2]" 1
43 1 19 ARG HA 1 22 CYS H 3.210 . 4.620 3.578 3.201 4.044 . 0 0 "[ . 1 . 2]" 1
44 1 21 GLU H 1 21 GLU HB2 2.640 . 3.480 2.386 2.091 2.517 . 0 0 "[ . 1 . 2]" 1
45 1 5 LYS H 1 6 ARG H 2.685 . 3.570 2.660 2.393 3.277 . 0 0 "[ . 1 . 2]" 1
46 1 23 LYS H 1 24 ARG H 2.735 . 3.670 2.694 2.501 2.857 . 0 0 "[ . 1 . 2]" 1
47 1 25 LYS H 1 26 ALA H 2.875 . 3.950 2.156 1.963 2.328 . 0 0 "[ . 1 . 2]" 1
48 1 4 GLU H 1 5 LYS H 2.700 . 3.600 2.627 2.408 2.861 . 0 0 "[ . 1 . 2]" 1
49 1 6 ARG H 1 7 LYS H 2.790 . 3.780 2.654 2.402 2.834 . 0 0 "[ . 1 . 2]" 1
50 1 7 LYS H 1 8 GLU H 2.805 . 3.810 2.646 2.516 2.883 . 0 0 "[ . 1 . 2]" 1
51 1 7 LYS HA 1 9 CYS H 3.115 . 4.430 4.449 4.251 4.540 0.110 12 0 "[ . 1 . 2]" 1
52 1 19 ARG H 1 20 GLU H 2.695 . 3.590 2.685 2.554 2.838 . 0 0 "[ . 1 . 2]" 1
53 1 18 LYS H 1 19 ARG H 2.620 . 3.440 2.592 2.487 2.658 . 0 0 "[ . 1 . 2]" 1
54 1 17 LYS H 1 18 LYS H 2.660 . 3.520 2.514 2.316 2.694 . 0 0 "[ . 1 . 2]" 1
55 1 1 HIS HA 1 26 ALA MB 3.550 . 5.300 4.187 4.019 4.352 . 0 0 "[ . 1 . 2]" 1
56 1 4 GLU H 1 4 GLU HG2 3.605 . 5.410 3.429 2.038 4.479 . 0 0 "[ . 1 . 2]" 1
57 1 4 GLU H 1 4 GLU HG3 3.605 . 5.410 3.030 1.946 4.525 . 0 0 "[ . 1 . 2]" 1
58 1 13 TYR HB2 1 14 THR H 3.270 . 4.740 4.253 3.569 4.448 . 0 0 "[ . 1 . 2]" 1
59 1 5 LYS H 1 5 LYS HD2 3.650 . 5.500 4.519 2.717 5.565 0.065 10 0 "[ . 1 . 2]" 1
60 1 5 LYS H 1 5 LYS HD3 3.650 . 5.500 4.213 2.735 5.117 . 0 0 "[ . 1 . 2]" 1
61 1 5 LYS H 1 5 LYS HG2 3.590 . 5.380 3.042 2.203 4.662 . 0 0 "[ . 1 . 2]" 1
62 1 5 LYS H 1 5 LYS HG3 3.590 . 5.380 3.544 2.268 4.540 . 0 0 "[ . 1 . 2]" 1
63 1 4 GLU HG2 1 5 LYS H 3.650 . 5.500 4.583 3.023 5.283 . 0 0 "[ . 1 . 2]" 1
64 1 4 GLU HG3 1 5 LYS H 3.650 . 5.500 4.447 2.118 5.522 0.022 16 0 "[ . 1 . 2]" 1
65 1 4 GLU HB2 1 5 LYS H 3.180 . 4.560 3.080 2.099 4.084 . 0 0 "[ . 1 . 2]" 1
66 1 4 GLU HB3 1 5 LYS H 3.180 . 4.560 3.571 2.272 4.299 . 0 0 "[ . 1 . 2]" 1
67 1 2 ASP HB2 1 5 LYS H 3.485 . 5.170 2.869 2.143 3.866 . 0 0 "[ . 1 . 2]" 1
68 1 2 ASP HB3 1 5 LYS H 3.485 . 5.170 3.329 2.453 4.323 . 0 0 "[ . 1 . 2]" 1
69 1 7 LYS H 1 7 LYS HB2 2.490 . 3.180 2.429 2.299 2.546 . 0 0 "[ . 1 . 2]" 1
70 1 7 LYS H 1 7 LYS HD2 3.650 . 5.500 4.722 4.411 5.605 0.105 20 0 "[ . 1 . 2]" 1
71 1 7 LYS H 1 7 LYS HD3 3.650 . 5.500 4.728 4.399 5.058 . 0 0 "[ . 1 . 2]" 1
72 1 7 LYS H 1 7 LYS HG2 3.650 . 5.500 4.525 4.412 4.688 . 0 0 "[ . 1 . 2]" 1
73 1 7 LYS H 1 7 LYS HG3 3.650 . 5.500 4.440 4.341 4.532 . 0 0 "[ . 1 . 2]" 1
74 1 8 GLU H 1 8 GLU HB2 2.795 . 3.790 2.424 2.086 2.629 . 0 0 "[ . 1 . 2]" 1
75 1 8 GLU H 1 8 GLU HB3 2.795 . 3.790 2.849 2.388 3.588 . 0 0 "[ . 1 . 2]" 1
76 1 13 TYR HB3 1 15 ASP H 2.890 . 3.980 3.005 2.299 3.601 . 0 0 "[ . 1 . 2]" 1
77 1 6 ARG HA 1 9 CYS H 3.130 . 4.460 3.550 2.822 4.141 . 0 0 "[ . 1 . 2]" 1
78 1 7 LYS HA 1 10 GLU H 2.985 . 4.170 3.462 3.212 3.848 . 0 0 "[ . 1 . 2]" 1
79 1 11 LYS H 1 11 LYS HB2 2.830 . 3.860 2.610 2.400 3.731 . 0 0 "[ . 1 . 2]" 1
80 1 11 LYS H 1 11 LYS HB3 2.830 . 3.860 2.588 2.158 3.673 . 0 0 "[ . 1 . 2]" 1
81 1 7 LYS HA 1 11 LYS H 2.975 . 4.150 4.121 3.744 4.204 0.054 18 0 "[ . 1 . 2]" 1
82 1 12 LYS H 1 12 LYS HB2 2.810 . 3.820 2.492 2.314 2.757 . 0 0 "[ . 1 . 2]" 1
83 1 12 LYS H 1 12 LYS HB3 2.810 . 3.820 2.943 2.451 3.657 . 0 0 "[ . 1 . 2]" 1
84 1 9 CYS HA 1 12 LYS H 3.260 . 4.720 3.205 2.596 3.659 . 0 0 "[ . 1 . 2]" 1
85 1 9 CYS HA 1 13 TYR H 3.505 . 5.210 3.328 2.887 3.712 . 0 0 "[ . 1 . 2]" 1
86 1 9 CYS HA 1 13 TYR QD 2.830 . 3.860 2.472 1.899 3.450 . 0 0 "[ . 1 . 2]" 1
87 1 14 THR HA 1 14 THR MG 2.660 . 3.520 2.419 2.197 3.239 . 0 0 "[ . 1 . 2]" 1
88 1 18 LYS HA 1 21 GLU HB2 3.010 . 4.220 2.717 2.270 3.467 . 0 0 "[ . 1 . 2]" 1
89 1 18 LYS H 1 18 LYS HG2 3.135 . 4.470 2.928 1.997 3.865 . 0 0 "[ . 1 . 2]" 1
90 1 18 LYS H 1 18 LYS HG3 3.135 . 4.470 3.001 2.077 3.787 . 0 0 "[ . 1 . 2]" 1
91 1 17 LYS HB2 1 18 LYS H 2.940 . 4.080 3.159 2.340 4.028 . 0 0 "[ . 1 . 2]" 1
92 1 17 LYS HB3 1 18 LYS H 2.940 . 4.080 3.191 2.312 4.082 0.002 7 0 "[ . 1 . 2]" 1
93 1 19 ARG H 1 19 ARG HB3 2.690 . 3.580 2.465 2.223 2.642 . 0 0 "[ . 1 . 2]" 1
94 1 19 ARG H 1 19 ARG HB2 2.690 . 3.580 2.514 2.391 2.756 . 0 0 "[ . 1 . 2]" 1
95 1 13 TYR HB2 1 19 ARG H 3.075 . 4.350 3.751 3.394 4.048 . 0 0 "[ . 1 . 2]" 1
96 1 16 PRO HA 1 19 ARG H 2.990 . 4.180 3.713 3.258 4.034 . 0 0 "[ . 1 . 2]" 1
97 1 20 GLU H 1 20 GLU HG2 3.555 . 5.310 3.844 2.129 4.571 . 0 0 "[ . 1 . 2]" 1
98 1 20 GLU H 1 20 GLU HG3 3.555 . 5.310 3.879 2.352 4.475 . 0 0 "[ . 1 . 2]" 1
99 1 18 LYS HA 1 21 GLU H 3.080 . 4.360 3.347 2.642 3.728 . 0 0 "[ . 1 . 2]" 1
100 1 23 LYS H 1 23 LYS HB2 2.855 . 3.910 2.514 2.302 3.686 . 0 0 "[ . 1 . 2]" 1
101 1 23 LYS H 1 23 LYS HB3 2.855 . 3.910 2.573 2.347 3.590 . 0 0 "[ . 1 . 2]" 1
102 1 24 ARG H 1 24 ARG HB2 2.780 . 3.760 2.632 2.277 3.685 . 0 0 "[ . 1 . 2]" 1
103 1 24 ARG H 1 24 ARG HB3 2.780 . 3.760 3.114 2.331 3.635 . 0 0 "[ . 1 . 2]" 1
104 1 24 ARG H 1 24 ARG HD2 3.650 . 5.500 4.382 2.991 4.977 . 0 0 "[ . 1 . 2]" 1
105 1 24 ARG H 1 24 ARG HD3 3.650 . 5.500 4.459 2.685 4.967 . 0 0 "[ . 1 . 2]" 1
106 1 21 GLU HA 1 24 ARG H 3.125 . 4.450 3.573 3.133 3.867 . 0 0 "[ . 1 . 2]" 1
107 1 25 LYS H 1 26 ALA MB 3.110 . 4.420 3.914 3.702 4.216 . 0 0 "[ . 1 . 2]" 1
108 1 22 CYS HA 1 25 LYS H 3.220 . 4.640 3.345 2.972 3.742 . 0 0 "[ . 1 . 2]" 1
109 1 23 LYS HA 1 26 ALA H 3.140 . 4.480 3.650 2.838 4.242 . 0 0 "[ . 1 . 2]" 1
110 1 2 ASP HB3 1 3 PRO HD2 2.920 . 4.040 2.573 2.237 2.769 . 0 0 "[ . 1 . 2]" 1
111 1 2 ASP HB2 1 3 PRO HD2 2.920 . 4.040 4.007 3.762 4.101 0.061 14 0 "[ . 1 . 2]" 1
112 1 21 GLU HB3 1 22 CYS HA 2.940 . 4.080 4.120 4.082 4.177 0.097 16 0 "[ . 1 . 2]" 1
113 1 13 TYR HB2 1 19 ARG HA 3.090 . 4.380 2.920 2.283 4.266 . 0 0 "[ . 1 . 2]" 1
114 1 9 CYS HB2 1 19 ARG HA 3.245 . 4.690 4.243 3.112 4.721 0.031 18 0 "[ . 1 . 2]" 1
115 1 9 CYS HA 1 13 TYR QE 3.240 . 4.680 3.410 2.660 4.690 0.010 19 0 "[ . 1 . 2]" 1
116 1 6 ARG HA 1 6 ARG HG2 2.960 . 4.120 3.044 2.489 3.801 . 0 0 "[ . 1 . 2]" 1
117 1 6 ARG HA 1 6 ARG HG3 2.960 . 4.120 3.038 2.520 3.830 . 0 0 "[ . 1 . 2]" 1
118 1 9 CYS HB3 1 19 ARG HA 3.245 . 4.690 3.051 2.557 3.414 . 0 0 "[ . 1 . 2]" 1
119 1 25 LYS HA 1 25 LYS HD2 3.485 . 5.170 4.135 2.102 4.942 . 0 0 "[ . 1 . 2]" 1
120 1 25 LYS HA 1 25 LYS HD3 3.485 . 5.170 4.287 2.182 4.933 . 0 0 "[ . 1 . 2]" 1
121 1 5 LYS HB2 1 26 ALA HA 3.530 . 5.260 4.356 3.062 5.286 0.026 5 0 "[ . 1 . 2]" 1
122 1 5 LYS HB3 1 26 ALA HA 3.530 . 5.260 4.175 2.317 4.918 . 0 0 "[ . 1 . 2]" 1
123 1 21 GLU HA 1 24 ARG HD2 3.650 . 5.500 3.623 2.294 5.222 . 0 0 "[ . 1 . 2]" 1
124 1 21 GLU HA 1 24 ARG HD3 3.650 . 5.500 3.545 2.121 4.698 . 0 0 "[ . 1 . 2]" 1
125 1 7 LYS HG2 1 8 GLU HA 3.485 . 5.170 4.453 3.551 5.223 0.053 2 0 "[ . 1 . 2]" 1
126 1 7 LYS HG3 1 8 GLU HA 3.485 . 5.170 4.404 3.360 5.221 0.051 11 0 "[ . 1 . 2]" 1
127 1 7 LYS HB3 1 8 GLU HA 2.865 . 3.930 3.971 3.932 3.992 0.062 15 0 "[ . 1 . 2]" 1
128 1 5 LYS HB2 1 26 ALA MB 2.855 . 3.910 2.394 2.033 3.761 . 0 0 "[ . 1 . 2]" 1
129 1 5 LYS HB3 1 26 ALA MB 2.855 . 3.910 2.275 1.945 3.057 . 0 0 "[ . 1 . 2]" 1
130 1 2 ASP QB 1 3 PRO HD2 2.525 . 3.250 2.544 2.221 2.727 . 0 0 "[ . 1 . 2]" 1
131 1 2 ASP QB 1 4 GLU H 2.915 . 4.030 2.671 2.208 3.548 . 0 0 "[ . 1 . 2]" 1
132 1 2 ASP QB 1 5 LYS H 3.155 . 4.510 2.699 2.015 3.609 . 0 0 "[ . 1 . 2]" 1
133 1 4 GLU H 1 4 GLU QB 2.490 . 3.180 2.406 2.129 2.649 . 0 0 "[ . 1 . 2]" 1
134 1 4 GLU H 1 4 GLU QG 3.195 . 4.590 2.629 1.929 4.007 . 0 0 "[ . 1 . 2]" 1
135 1 4 GLU H 1 5 LYS QB 3.300 . 4.800 4.565 4.252 4.823 0.023 1 0 "[ . 1 . 2]" 1
136 1 4 GLU QB 1 5 LYS H 2.860 . 3.920 2.736 2.080 3.430 . 0 0 "[ . 1 . 2]" 1
137 1 4 GLU QG 1 5 LYS H 3.295 . 4.790 3.928 2.079 4.470 . 0 0 "[ . 1 . 2]" 1
138 1 5 LYS H 1 5 LYS QB 2.460 . 3.120 2.375 2.138 2.563 . 0 0 "[ . 1 . 2]" 1
139 1 5 LYS H 1 5 LYS QG 3.215 . 4.630 2.686 2.187 4.097 . 0 0 "[ . 1 . 2]" 1
140 1 5 LYS QB 1 5 LYS QE 3.265 . 4.730 3.322 1.902 3.840 . 0 0 "[ . 1 . 2]" 1
141 1 5 LYS QB 1 26 ALA HA 3.180 . 4.560 3.750 2.285 4.498 . 0 0 "[ . 1 . 2]" 1
142 1 5 LYS QB 1 26 ALA MB 2.605 . 3.410 1.994 1.847 2.206 . 0 0 "[ . 1 . 2]" 1
143 1 6 ARG H 1 6 ARG QG 3.220 . 4.640 3.032 1.862 3.986 . 0 0 "[ . 1 . 2]" 1
144 1 6 ARG QB 1 6 ARG QD 2.485 . 3.170 2.209 2.048 2.352 . 0 0 "[ . 1 . 2]" 1
145 1 6 ARG QB 1 7 LYS H 2.970 . 4.140 2.657 2.098 3.620 . 0 0 "[ . 1 . 2]" 1
146 1 6 ARG QG 1 7 LYS H 3.345 . 4.890 3.509 1.939 4.213 . 0 0 "[ . 1 . 2]" 1
147 1 7 LYS H 1 7 LYS QG 3.275 . 4.750 3.992 3.913 4.103 . 0 0 "[ . 1 . 2]" 1
148 1 7 LYS QG 1 8 GLU HA 3.055 . 4.310 3.625 3.297 4.009 . 0 0 "[ . 1 . 2]" 1
149 1 8 GLU H 1 8 GLU QB 2.460 . 3.120 2.244 2.046 2.476 . 0 0 "[ . 1 . 2]" 1
150 1 9 CYS H 1 9 CYS QB 2.520 . 3.240 2.433 2.360 2.520 . 0 0 "[ . 1 . 2]" 1
151 1 9 CYS HA 1 12 LYS QB 3.280 . 4.760 2.559 2.030 3.164 . 0 0 "[ . 1 . 2]" 1
152 1 9 CYS QB 1 10 GLU H 2.750 . 3.700 2.849 2.411 3.276 . 0 0 "[ . 1 . 2]" 1
153 1 10 GLU H 1 10 GLU QB 2.530 . 3.260 2.256 2.150 2.493 . 0 0 "[ . 1 . 2]" 1
154 1 10 GLU H 1 10 GLU QG 3.095 . 4.390 3.710 2.116 4.009 . 0 0 "[ . 1 . 2]" 1
155 1 10 GLU HA 1 19 ARG QG 2.885 . 3.970 2.624 2.004 3.688 . 0 0 "[ . 1 . 2]" 1
156 1 10 GLU HA 1 19 ARG QD 3.065 . 4.330 2.835 1.877 4.234 . 0 0 "[ . 1 . 2]" 1
157 1 10 GLU QB 1 11 LYS H 2.830 . 3.860 2.643 2.406 3.009 . 0 0 "[ . 1 . 2]" 1
158 1 11 LYS H 1 11 LYS QB 2.515 . 3.230 2.248 2.054 2.773 . 0 0 "[ . 1 . 2]" 1
159 1 11 LYS H 1 12 LYS QB 3.160 . 4.520 4.403 4.130 4.557 0.037 5 0 "[ . 1 . 2]" 1
160 1 11 LYS QB 1 12 LYS H 2.885 . 3.970 2.518 2.195 3.777 . 0 0 "[ . 1 . 2]" 1
161 1 12 LYS H 1 12 LYS QB 2.520 . 3.240 2.295 2.195 2.447 . 0 0 "[ . 1 . 2]" 1
162 1 12 LYS H 1 12 LYS QG 3.195 . 4.590 3.403 2.167 4.066 . 0 0 "[ . 1 . 2]" 1
163 1 12 LYS QB 1 13 TYR H 2.860 . 3.920 2.597 2.369 2.892 . 0 0 "[ . 1 . 2]" 1
164 1 12 LYS QB 1 13 TYR QD 2.990 . 4.180 2.948 2.577 3.464 . 0 0 "[ . 1 . 2]" 1
165 1 12 LYS QB 1 13 TYR QE 3.070 . 4.340 3.477 2.954 4.035 . 0 0 "[ . 1 . 2]" 1
166 1 13 TYR QD 1 18 LYS QB 2.955 . 4.110 2.497 2.124 2.877 . 0 0 "[ . 1 . 2]" 1
167 1 13 TYR QD 1 18 LYS QG 2.895 . 3.990 3.426 2.478 4.043 0.053 7 0 "[ . 1 . 2]" 1
168 1 13 TYR QD 1 18 LYS QD 2.665 . 3.530 2.966 2.180 3.590 0.060 6 0 "[ . 1 . 2]" 1
169 1 13 TYR QE 1 18 LYS QG 3.050 . 4.300 4.119 3.630 4.328 0.028 14 0 "[ . 1 . 2]" 1
170 1 13 TYR QE 1 18 LYS QD 2.980 . 4.160 2.908 2.199 3.844 . 0 0 "[ . 1 . 2]" 1
171 1 15 ASP HA 1 16 PRO QD 2.385 . 2.970 1.937 1.869 2.017 . 0 0 "[ . 1 . 2]" 1
172 1 15 ASP QB 1 18 LYS H 2.935 . 4.070 3.031 2.830 3.270 . 0 0 "[ . 1 . 2]" 1
173 1 16 PRO HA 1 19 ARG QB 2.760 . 3.720 2.563 2.157 3.006 . 0 0 "[ . 1 . 2]" 1
174 1 17 LYS H 1 17 LYS QG 3.045 . 4.290 3.105 2.126 4.086 . 0 0 "[ . 1 . 2]" 1
175 1 18 LYS H 1 18 LYS QB 2.570 . 3.340 2.445 2.320 2.596 . 0 0 "[ . 1 . 2]" 1
176 1 18 LYS H 1 18 LYS QG 2.720 . 3.640 2.303 1.986 2.671 . 0 0 "[ . 1 . 2]" 1
177 1 18 LYS QB 1 19 ARG H 2.575 . 3.350 2.593 2.302 2.886 . 0 0 "[ . 1 . 2]" 1
178 1 19 ARG H 1 19 ARG QB 2.445 . 3.090 2.208 2.135 2.290 . 0 0 "[ . 1 . 2]" 1
179 1 19 ARG H 1 19 ARG QD 3.490 . 5.180 4.522 4.137 4.870 . 0 0 "[ . 1 . 2]" 1
180 1 19 ARG HA 1 22 CYS QB 3.255 . 4.710 2.927 2.390 3.333 . 0 0 "[ . 1 . 2]" 1
181 1 19 ARG QB 1 19 ARG QD 2.475 . 3.150 2.235 2.024 2.444 . 0 0 "[ . 1 . 2]" 1
182 1 19 ARG QB 1 20 GLU H 2.880 . 3.960 2.428 2.207 2.688 . 0 0 "[ . 1 . 2]" 1
183 1 19 ARG QG 1 20 GLU H 2.915 . 4.030 3.517 3.121 3.794 . 0 0 "[ . 1 . 2]" 1
184 1 20 GLU H 1 20 GLU QB 2.430 . 3.060 2.304 2.152 2.504 . 0 0 "[ . 1 . 2]" 1
185 1 20 GLU H 1 20 GLU QG 3.190 . 4.580 3.299 2.114 4.020 . 0 0 "[ . 1 . 2]" 1
186 1 21 GLU H 1 21 GLU QG 2.760 . 3.720 2.887 2.175 3.855 0.135 7 0 "[ . 1 . 2]" 1
187 1 21 GLU HA 1 21 GLU QG 2.705 . 3.610 2.520 2.302 2.907 . 0 0 "[ . 1 . 2]" 1
188 1 21 GLU HA 1 24 ARG QB 2.935 . 4.070 3.098 2.067 4.126 0.056 18 0 "[ . 1 . 2]" 1
189 1 22 CYS QB 1 23 LYS H 2.655 . 3.510 2.618 2.461 2.842 . 0 0 "[ . 1 . 2]" 1
190 1 22 CYS QB 1 25 LYS H 3.570 . 5.340 4.844 4.658 5.045 . 0 0 "[ . 1 . 2]" 1
191 1 23 LYS H 1 23 LYS QB 2.535 . 3.270 2.220 2.131 2.595 . 0 0 "[ . 1 . 2]" 1
192 1 24 ARG H 1 24 ARG QB 2.440 . 3.080 2.362 2.152 2.702 . 0 0 "[ . 1 . 2]" 1
193 1 24 ARG H 1 24 ARG QG 3.160 . 4.520 2.892 2.054 3.982 . 0 0 "[ . 1 . 2]" 1
194 1 24 ARG H 1 24 ARG QD 3.290 . 4.780 3.879 2.503 4.359 . 0 0 "[ . 1 . 2]" 1
195 1 24 ARG HA 1 24 ARG QG 2.685 . 3.570 2.598 2.310 3.358 . 0 0 "[ . 1 . 2]" 1
196 1 24 ARG QB 1 24 ARG QG 2.075 . 2.350 2.076 1.991 2.087 . 0 0 "[ . 1 . 2]" 1
197 1 24 ARG QB 1 24 ARG QD 2.565 . 3.330 2.195 2.038 2.376 . 0 0 "[ . 1 . 2]" 1
198 1 25 LYS H 1 25 LYS QB 2.570 . 3.340 2.322 2.196 2.450 . 0 0 "[ . 1 . 2]" 1
199 1 25 LYS HA 1 25 LYS QD 3.095 . 4.390 3.679 2.072 4.298 . 0 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 24
_Distance_constraint_stats_list.Viol_count 115
_Distance_constraint_stats_list.Viol_total 61.656
_Distance_constraint_stats_list.Viol_max 0.109
_Distance_constraint_stats_list.Viol_rms 0.0158
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0064
_Distance_constraint_stats_list.Viol_average_violations_only 0.0268
_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 4 GLU 0.236 0.057 14 0 "[ . 1 . 2]"
1 5 LYS 0.324 0.076 16 0 "[ . 1 . 2]"
1 6 ARG 0.394 0.109 19 0 "[ . 1 . 2]"
1 7 LYS 0.391 0.059 12 0 "[ . 1 . 2]"
1 8 GLU 0.416 0.065 4 0 "[ . 1 . 2]"
1 9 CYS 0.418 0.076 16 0 "[ . 1 . 2]"
1 10 GLU 0.394 0.109 19 0 "[ . 1 . 2]"
1 11 LYS 0.391 0.059 12 0 "[ . 1 . 2]"
1 12 LYS 0.180 0.065 4 0 "[ . 1 . 2]"
1 13 TYR 0.094 0.032 9 0 "[ . 1 . 2]"
1 16 PRO 0.295 0.099 6 0 "[ . 1 . 2]"
1 17 LYS 0.071 0.027 18 0 "[ . 1 . 2]"
1 18 LYS 0.215 0.054 3 0 "[ . 1 . 2]"
1 19 ARG 0.127 0.043 8 0 "[ . 1 . 2]"
1 20 GLU 0.295 0.099 6 0 "[ . 1 . 2]"
1 21 GLU 0.071 0.027 18 0 "[ . 1 . 2]"
1 22 CYS 0.970 0.088 8 0 "[ . 1 . 2]"
1 23 LYS 0.127 0.043 8 0 "[ . 1 . 2]"
1 25 LYS 0.752 0.088 8 0 "[ . 1 . 2]"
1 26 ALA 0.004 0.004 16 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 4 GLU O 1 8 GLU H 0.000 . 2.000 1.932 1.690 2.057 0.057 14 0 "[ . 1 . 2]" 2
2 1 4 GLU O 1 8 GLU N 0.000 . 3.000 2.876 2.668 3.021 0.021 1 0 "[ . 1 . 2]" 2
3 1 5 LYS O 1 9 CYS H 0.000 . 2.000 1.990 1.829 2.076 0.076 16 0 "[ . 1 . 2]" 2
4 1 5 LYS O 1 9 CYS N 0.000 . 3.000 2.901 2.753 3.004 0.004 9 0 "[ . 1 . 2]" 2
5 1 6 ARG O 1 10 GLU H 0.000 . 2.000 1.977 1.781 2.109 0.109 19 0 "[ . 1 . 2]" 2
6 1 6 ARG O 1 10 GLU N 0.000 . 3.000 2.861 2.654 3.029 0.029 19 0 "[ . 1 . 2]" 2
7 1 7 LYS O 1 11 LYS H 0.000 . 2.000 1.994 1.796 2.059 0.059 12 0 "[ . 1 . 2]" 2
8 1 7 LYS O 1 11 LYS N 0.000 . 3.000 2.880 2.741 3.029 0.029 12 0 "[ . 1 . 2]" 2
9 1 8 GLU O 1 12 LYS H 0.000 . 2.000 1.879 1.733 2.065 0.065 4 0 "[ . 1 . 2]" 2
10 1 8 GLU O 1 12 LYS N 0.000 . 3.000 2.801 2.665 2.957 . 0 0 "[ . 1 . 2]" 2
11 1 9 CYS O 1 13 TYR H 0.000 . 2.000 1.894 1.757 2.032 0.032 9 0 "[ . 1 . 2]" 2
12 1 9 CYS O 1 13 TYR N 0.000 . 3.000 2.812 2.660 2.938 . 0 0 "[ . 1 . 2]" 2
13 1 16 PRO O 1 20 GLU H 0.000 . 2.000 1.968 1.824 2.099 0.099 6 0 "[ . 1 . 2]" 2
14 1 16 PRO O 1 20 GLU N 0.000 . 3.000 2.888 2.730 3.048 0.048 6 0 "[ . 1 . 2]" 2
15 1 17 LYS O 1 21 GLU H 0.000 . 2.000 1.886 1.740 2.027 0.027 18 0 "[ . 1 . 2]" 2
16 1 17 LYS O 1 21 GLU N 0.000 . 3.000 2.817 2.691 2.981 . 0 0 "[ . 1 . 2]" 2
17 1 18 LYS O 1 22 CYS H 0.000 . 2.000 1.977 1.816 2.054 0.054 3 0 "[ . 1 . 2]" 2
18 1 18 LYS O 1 22 CYS N 0.000 . 3.000 2.905 2.742 3.007 0.007 14 0 "[ . 1 . 2]" 2
19 1 19 ARG O 1 23 LYS H 0.000 . 2.000 1.917 1.757 2.043 0.043 8 0 "[ . 1 . 2]" 2
20 1 19 ARG O 1 23 LYS N 0.000 . 3.000 2.848 2.693 2.983 . 0 0 "[ . 1 . 2]" 2
21 1 22 CYS O 1 25 LYS H 0.000 . 2.000 2.037 1.989 2.088 0.088 8 0 "[ . 1 . 2]" 2
22 1 22 CYS O 1 25 LYS N 0.000 . 3.000 2.877 2.812 2.933 . 0 0 "[ . 1 . 2]" 2
23 1 22 CYS O 1 26 ALA H 0.000 . 2.000 1.819 1.645 2.004 0.004 16 0 "[ . 1 . 2]" 2
24 1 22 CYS O 1 26 ALA N 0.000 . 3.000 2.745 2.615 2.886 . 0 0 "[ . 1 . 2]" 2
stop_
save_
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