NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
538563 |
2lr9   |
18354 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2lr9
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 123
_Distance_constraint_stats_list.Viol_count 370
_Distance_constraint_stats_list.Viol_total 617.980
_Distance_constraint_stats_list.Viol_max 0.623
_Distance_constraint_stats_list.Viol_rms 0.0410
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0126
_Distance_constraint_stats_list.Viol_average_violations_only 0.0835
_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 PHE 0.022 0.014 14 0 "[ . 1 . 2]"
1 2 ASN 0.188 0.026 18 0 "[ . 1 . 2]"
1 3 TRP 5.804 0.623 20 2 "[ - 1 . +]"
1 4 ARG 13.923 0.623 20 2 "[ - 1 . +]"
1 5 CYS 8.083 0.180 17 0 "[ . 1 . 2]"
1 6 CYS 8.800 0.157 17 0 "[ . 1 . 2]"
1 7 LEU 2.788 0.152 9 0 "[ . 1 . 2]"
1 8 ILE 2.077 0.152 9 0 "[ . 1 . 2]"
1 9 PRO 0.048 0.035 17 0 "[ . 1 . 2]"
1 10 ALA 0.078 0.025 10 0 "[ . 1 . 2]"
1 11 CYS 0.361 0.052 6 0 "[ . 1 . 2]"
1 12 ARG 4.023 0.177 14 0 "[ . 1 . 2]"
1 13 ARG 3.791 0.177 14 0 "[ . 1 . 2]"
1 14 ASN 0.165 0.048 16 0 "[ . 1 . 2]"
1 15 HIS 1.095 0.089 20 0 "[ . 1 . 2]"
1 16 LYS 0.328 0.083 10 0 "[ . 1 . 2]"
1 17 LYS 4.145 0.185 6 0 "[ . 1 . 2]"
1 18 PHE 1.954 0.185 6 0 "[ . 1 . 2]"
1 19 CYS 4.121 0.170 7 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 8 ILE HB 1 12 ARG H 2.985 . 4.170 3.653 3.517 3.742 . 0 0 "[ . 1 . 2]" 1
2 1 12 ARG H 1 12 ARG HB2 2.335 . 2.870 2.388 2.257 2.511 . 0 0 "[ . 1 . 2]" 1
3 1 11 CYS HB2 1 12 ARG H 2.935 . 4.070 3.784 3.702 3.912 . 0 0 "[ . 1 . 2]" 1
4 1 11 CYS HB3 1 12 ARG H 2.440 . 3.080 2.862 2.681 3.081 0.001 6 0 "[ . 1 . 2]" 1
5 1 7 LEU HA 1 8 ILE H 2.485 . 3.170 3.261 3.182 3.322 0.152 9 0 "[ . 1 . 2]" 1
6 1 7 LEU HB2 1 8 ILE H 2.720 . 3.640 3.426 3.236 3.637 . 0 0 "[ . 1 . 2]" 1
7 1 7 LEU HB3 1 8 ILE H 3.125 . 4.450 4.205 3.979 4.312 . 0 0 "[ . 1 . 2]" 1
8 1 6 CYS HB2 1 7 LEU H 3.045 . 4.290 3.282 3.229 3.420 . 0 0 "[ . 1 . 2]" 1
9 1 12 ARG HB2 1 13 ARG H 2.765 . 3.730 3.869 3.800 3.907 0.177 14 0 "[ . 1 . 2]" 1
10 1 17 LYS HB2 1 18 PHE H 2.625 . 3.450 3.176 2.420 3.635 0.185 6 0 "[ . 1 . 2]" 1
11 1 7 LEU H 1 8 ILE H 2.240 . 2.680 2.167 2.088 2.245 . 0 0 "[ . 1 . 2]" 1
12 1 14 ASN H 1 15 HIS H 2.225 . 2.650 2.261 2.117 2.463 . 0 0 "[ . 1 . 2]" 1
13 1 11 CYS H 1 12 ARG H 2.195 . 2.590 2.214 2.143 2.294 . 0 0 "[ . 1 . 2]" 1
14 1 12 ARG H 1 13 ARG H 2.455 . 3.110 2.552 2.494 2.652 . 0 0 "[ . 1 . 2]" 1
15 1 12 ARG HB3 1 13 ARG H 2.440 . 3.080 2.863 2.637 3.100 0.020 10 0 "[ . 1 . 2]" 1
16 1 14 ASN QB 1 15 HIS H 3.625 . 5.450 3.076 2.906 3.579 . 0 0 "[ . 1 . 2]" 1
17 1 6 CYS HB3 1 7 LEU H 3.015 . 4.230 4.279 4.235 4.305 0.075 2 0 "[ . 1 . 2]" 1
18 1 13 ARG HB2 1 14 ASN H 2.875 . 3.950 3.613 2.663 3.998 0.048 16 0 "[ . 1 . 2]" 1
19 1 13 ARG HB3 1 14 ASN H 2.875 . 3.950 2.899 2.391 3.830 . 0 0 "[ . 1 . 2]" 1
20 1 15 HIS HA 1 16 LYS H 2.350 . 2.900 2.873 2.768 2.983 0.083 10 0 "[ . 1 . 2]" 1
21 1 2 ASN HA 1 3 TRP H 2.180 . 2.560 2.215 2.131 2.469 . 0 0 "[ . 1 . 2]" 1
22 1 2 ASN QB 1 3 TRP H 3.035 . 4.270 3.973 3.834 4.024 . 0 0 "[ . 1 . 2]" 1
23 1 1 PHE HA 1 2 ASN H 2.335 . 2.870 2.295 2.210 2.579 . 0 0 "[ . 1 . 2]" 1
24 1 1 PHE HB2 1 2 ASN H 2.970 . 4.140 3.753 2.177 4.108 . 0 0 "[ . 1 . 2]" 1
25 1 1 PHE HB3 1 2 ASN H 2.970 . 4.140 3.961 3.641 4.107 . 0 0 "[ . 1 . 2]" 1
26 1 2 ASN HA 1 4 ARG H 3.075 . 4.350 3.347 3.084 3.581 . 0 0 "[ . 1 . 2]" 1
27 1 3 TRP HA 1 4 ARG H 2.580 . 3.360 3.421 3.400 3.443 0.083 17 0 "[ . 1 . 2]" 1
28 1 2 ASN QB 1 4 ARG H 3.720 . 5.640 3.918 3.467 4.138 . 0 0 "[ . 1 . 2]" 1
29 1 3 TRP QB 1 4 ARG H 3.345 . 4.890 3.623 3.598 3.691 . 0 0 "[ . 1 . 2]" 1
30 1 4 ARG HB3 1 5 CYS H 2.625 . 3.450 3.576 3.516 3.600 0.150 1 0 "[ . 1 . 2]" 1
31 1 4 ARG HB2 1 5 CYS H 2.580 . 3.360 3.101 2.994 3.173 . 0 0 "[ . 1 . 2]" 1
32 1 4 ARG HA 1 5 CYS H 2.520 . 3.240 3.395 3.384 3.420 0.180 17 0 "[ . 1 . 2]" 1
33 1 5 CYS HB3 1 6 CYS H 2.690 . 3.580 3.524 3.432 3.610 0.030 7 0 "[ . 1 . 2]" 1
34 1 5 CYS HB2 1 6 CYS H 2.315 . 2.830 2.942 2.925 2.969 0.139 17 0 "[ . 1 . 2]" 1
35 1 8 ILE HB 1 11 CYS H 2.520 . 3.240 2.810 2.653 2.948 . 0 0 "[ . 1 . 2]" 1
36 1 9 PRO HA 1 12 ARG H 2.985 . 4.170 3.645 3.533 3.729 . 0 0 "[ . 1 . 2]" 1
37 1 18 PHE HB2 1 19 CYS H 2.705 . 3.610 2.940 2.417 3.649 0.039 14 0 "[ . 1 . 2]" 1
38 1 18 PHE HB3 1 19 CYS H 2.705 . 3.610 3.141 2.370 3.630 0.020 17 0 "[ . 1 . 2]" 1
39 1 16 LYS QB 1 17 LYS H 3.035 . 4.270 3.165 2.624 3.792 . 0 0 "[ . 1 . 2]" 1
40 1 14 ASN HA 1 16 LYS H 3.260 . 4.720 3.771 3.539 3.884 . 0 0 "[ . 1 . 2]" 1
41 1 15 HIS HA 1 17 LYS H 3.125 . 4.450 3.163 2.954 3.446 . 0 0 "[ . 1 . 2]" 1
42 1 11 CYS HA 1 14 ASN H 2.815 . 3.830 3.530 3.333 3.849 0.019 10 0 "[ . 1 . 2]" 1
43 1 17 LYS HB3 1 18 PHE H 2.625 . 3.450 3.266 2.369 3.540 0.090 10 0 "[ . 1 . 2]" 1
44 1 16 LYS HA 1 19 CYS H 2.720 . 3.640 3.436 3.231 3.686 0.046 19 0 "[ . 1 . 2]" 1
45 1 17 LYS HA 1 19 CYS H 3.200 . 4.600 4.715 4.670 4.770 0.170 7 0 "[ . 1 . 2]" 1
46 1 13 ARG HA 1 15 HIS H 3.045 . 4.290 4.263 3.800 4.379 0.089 20 0 "[ . 1 . 2]" 1
47 1 12 ARG HA 1 15 HIS H 3.030 . 4.260 3.055 2.862 3.277 . 0 0 "[ . 1 . 2]" 1
48 1 16 LYS H 1 17 LYS H 2.440 . 3.080 2.584 2.478 2.673 . 0 0 "[ . 1 . 2]" 1
49 1 17 LYS H 1 18 PHE H 2.350 . 2.900 2.412 2.282 2.606 . 0 0 "[ . 1 . 2]" 1
50 1 15 HIS H 1 16 LYS H 2.365 . 2.930 2.655 2.191 2.937 0.007 15 0 "[ . 1 . 2]" 1
51 1 3 TRP H 1 4 ARG H 2.455 . 3.110 2.645 2.603 2.693 . 0 0 "[ . 1 . 2]" 1
52 1 10 ALA H 1 11 CYS H 2.380 . 2.960 2.550 2.305 2.677 . 0 0 "[ . 1 . 2]" 1
53 1 11 CYS H 1 13 ARG H 2.875 . 3.950 3.759 3.495 3.969 0.019 3 0 "[ . 1 . 2]" 1
54 1 13 ARG H 1 14 ASN H 2.350 . 2.900 2.695 2.587 2.866 . 0 0 "[ . 1 . 2]" 1
55 1 18 PHE H 1 19 CYS H 2.255 . 2.710 2.392 2.114 2.667 . 0 0 "[ . 1 . 2]" 1
56 1 3 TRP HA 1 6 CYS H 2.765 . 3.730 3.472 3.261 3.590 . 0 0 "[ . 1 . 2]" 1
57 1 15 HIS HB2 1 16 LYS H 3.450 . 5.100 4.126 3.988 4.262 . 0 0 "[ . 1 . 2]" 1
58 1 15 HIS HB3 1 16 LYS H 3.495 . 5.190 4.423 4.336 4.452 . 0 0 "[ . 1 . 2]" 1
59 1 15 HIS HB3 1 18 PHE H 3.030 . 4.260 3.663 3.381 4.089 . 0 0 "[ . 1 . 2]" 1
60 1 2 ASN QB 1 6 CYS H 3.670 . 5.540 5.472 4.998 5.566 0.026 18 0 "[ . 1 . 2]" 1
61 1 7 LEU HA 1 7 LEU HB3 2.365 . 2.930 2.476 2.411 2.613 . 0 0 "[ . 1 . 2]" 1
62 1 6 CYS HA 1 12 ARG HA 2.640 . 3.480 3.028 2.287 3.445 . 0 0 "[ . 1 . 2]" 1
63 1 11 CYS HA 1 14 ASN QB 3.440 . 5.080 3.427 2.807 4.366 . 0 0 "[ . 1 . 2]" 1
64 1 16 LYS HA 1 19 CYS HB2 2.765 . 3.730 3.310 3.029 3.698 . 0 0 "[ . 1 . 2]" 1
65 1 5 CYS HA 1 8 ILE HB 2.675 . 3.550 2.682 2.522 2.924 . 0 0 "[ . 1 . 2]" 1
66 1 9 PRO HA 1 12 ARG HB3 2.535 . 3.270 2.668 2.302 2.939 . 0 0 "[ . 1 . 2]" 1
67 1 4 ARG HA 1 6 CYS H 2.720 . 3.640 3.765 3.747 3.797 0.157 17 0 "[ . 1 . 2]" 1
68 1 8 ILE HA 1 9 PRO HD2 2.580 . 3.360 2.220 1.788 2.382 0.012 17 0 "[ . 1 . 2]" 1
69 1 8 ILE HA 1 9 PRO HD3 2.580 . 3.360 2.178 2.001 2.722 . 0 0 "[ . 1 . 2]" 1
70 1 8 ILE HB 1 11 CYS HB3 2.315 . 2.830 2.812 2.730 2.882 0.052 6 0 "[ . 1 . 2]" 1
71 1 13 ARG QG 1 14 ASN H 4.030 . 6.260 3.913 3.568 4.568 . 0 0 "[ . 1 . 2]" 1
72 1 4 ARG HG2 1 5 CYS H 3.650 . 5.500 5.026 4.772 5.280 . 0 0 "[ . 1 . 2]" 1
73 1 4 ARG HG3 1 5 CYS H 3.650 . 5.500 5.055 4.731 5.393 . 0 0 "[ . 1 . 2]" 1
74 1 14 ASN QB 1 15 HIS HE1 3.890 . 5.980 5.150 3.825 5.927 . 0 0 "[ . 1 . 2]" 1
75 1 12 ARG QD 1 13 ARG H 4.090 . 6.380 4.850 4.020 5.427 . 0 0 "[ . 1 . 2]" 1
76 1 3 TRP HE3 1 4 ARG HA 3.400 . 5.000 3.229 2.927 3.953 . 0 0 "[ . 1 . 2]" 1
77 1 3 TRP HE3 1 4 ARG HG2 3.650 . 5.500 4.314 3.865 4.967 . 0 0 "[ . 1 . 2]" 1
78 1 3 TRP QB 1 4 ARG CB 3.625 . 5.450 5.468 5.422 5.585 0.135 15 0 "[ . 1 . 2]" 1
79 1 2 ASN QB 1 3 TRP HD1 4.090 . 6.380 5.594 5.198 5.834 . 0 0 "[ . 1 . 2]" 1
80 1 15 HIS HB3 1 18 PHE QD 4.635 . 7.470 3.373 2.207 5.038 . 0 0 "[ . 1 . 2]" 1
81 1 1 PHE QD 1 3 TRP HA 4.715 . 7.630 3.293 2.735 4.544 . 0 0 "[ . 1 . 2]" 1
82 1 1 PHE QD 1 5 CYS HB3 4.715 . 7.630 6.166 5.034 7.097 . 0 0 "[ . 1 . 2]" 1
83 1 1 PHE QE 1 5 CYS HB3 4.715 . 7.630 4.943 3.725 6.285 . 0 0 "[ . 1 . 2]" 1
84 1 1 PHE QE 1 3 TRP HA 4.265 . 6.730 2.470 2.168 3.245 . 0 0 "[ . 1 . 2]" 1
85 1 11 CYS HA 1 15 HIS HD2 3.605 . 5.410 3.857 3.303 5.426 0.016 5 0 "[ . 1 . 2]" 1
86 1 8 ILE HA 1 9 PRO HG3 3.650 . 5.500 4.302 4.201 4.377 . 0 0 "[ . 1 . 2]" 1
87 1 8 ILE HA 1 9 PRO HG2 3.650 . 5.500 4.308 3.934 4.364 . 0 0 "[ . 1 . 2]" 1
88 1 3 TRP HE3 1 4 ARG HG3 3.650 . 5.500 4.757 3.452 6.123 0.623 20 2 "[ - 1 . +]" 1
89 1 3 TRP HZ3 1 4 ARG HG2 3.650 . 5.500 3.990 3.474 4.910 . 0 0 "[ . 1 . 2]" 1
90 1 3 TRP HZ3 1 4 ARG HG3 3.650 . 5.500 4.586 3.260 5.974 0.474 20 0 "[ . 1 . 2]" 1
91 1 3 TRP HH2 1 4 ARG HG2 3.650 . 5.500 4.177 3.866 4.703 . 0 0 "[ . 1 . 2]" 1
92 1 3 TRP HH2 1 4 ARG HG3 3.650 . 5.500 4.446 3.647 5.400 . 0 0 "[ . 1 . 2]" 1
93 1 1 PHE QE 1 2 ASN H 4.715 . 7.630 4.156 3.864 5.177 . 0 0 "[ . 1 . 2]" 1
94 1 1 PHE QD 1 2 ASN H 4.715 . 7.630 3.012 2.754 3.257 . 0 0 "[ . 1 . 2]" 1
95 1 14 ASN QB 1 15 HIS HD2 3.690 . 5.580 3.717 2.521 5.527 . 0 0 "[ . 1 . 2]" 1
96 1 1 PHE QE 1 15 HIS HB3 4.315 . 6.830 3.334 2.402 5.041 . 0 0 "[ . 1 . 2]" 1
97 1 1 PHE QE 1 15 HIS HB2 4.715 . 7.630 4.321 3.296 5.943 . 0 0 "[ . 1 . 2]" 1
98 1 5 CYS HA 1 11 CYS HB2 2.505 . 3.210 3.202 3.131 3.240 0.030 6 0 "[ . 1 . 2]" 1
99 1 5 CYS HA 1 11 CYS HB3 3.340 . 4.880 2.190 2.119 2.330 . 0 0 "[ . 1 . 2]" 1
100 1 6 CYS HB3 1 19 CYS HB2 2.365 . 2.930 3.012 2.938 3.037 0.107 11 0 "[ . 1 . 2]" 1
101 1 6 CYS HA 1 12 ARG HB2 2.485 . 3.170 2.327 2.210 2.417 . 0 0 "[ . 1 . 2]" 1
102 1 6 CYS HA 1 12 ARG HB3 2.795 . 3.790 3.850 3.801 3.891 0.101 18 0 "[ . 1 . 2]" 1
103 1 6 CYS HA 1 12 ARG QG 3.795 . 5.790 2.093 1.796 2.346 0.004 10 0 "[ . 1 . 2]" 1
104 1 6 CYS HA 1 19 CYS HB3 3.435 . 5.070 3.722 3.166 4.963 . 0 0 "[ . 1 . 2]" 1
105 1 10 ALA MB 1 11 CYS H 3.340 . 4.880 2.682 2.590 2.773 . 0 0 "[ . 1 . 2]" 1
106 1 8 ILE MG 1 11 CYS H 2.875 . 3.950 2.339 2.189 2.527 . 0 0 "[ . 1 . 2]" 1
107 1 8 ILE MG 1 10 ALA H 2.965 . 4.130 1.972 1.775 2.142 0.025 10 0 "[ . 1 . 2]" 1
108 1 8 ILE MG 1 12 ARG H 4.160 . 6.520 3.922 3.824 4.001 . 0 0 "[ . 1 . 2]" 1
109 1 8 ILE MD 1 11 CYS HB3 4.160 . 6.520 4.083 3.544 5.551 . 0 0 "[ . 1 . 2]" 1
110 1 5 CYS HA 1 8 ILE MD 3.400 . 5.000 3.020 2.473 4.827 . 0 0 "[ . 1 . 2]" 1
111 1 8 ILE MG 1 11 CYS HB2 3.570 . 5.340 3.210 3.086 3.357 . 0 0 "[ . 1 . 2]" 1
112 1 8 ILE MG 1 11 CYS HB3 3.600 . 5.400 3.849 3.690 4.044 . 0 0 "[ . 1 . 2]" 1
113 1 8 ILE MG 1 10 ALA MB 4.110 . 6.420 2.202 2.043 2.364 . 0 0 "[ . 1 . 2]" 1
114 1 1 PHE QB 1 2 ASN H 2.715 . 3.630 3.370 2.161 3.644 0.014 14 0 "[ . 1 . 2]" 1
115 1 1 PHE QE 1 18 PHE QB 4.265 . 6.730 3.030 2.050 3.503 . 0 0 "[ . 1 . 2]" 1
116 1 8 ILE H 1 9 PRO QD 3.310 . 4.820 3.922 3.762 4.034 . 0 0 "[ . 1 . 2]" 1
117 1 8 ILE HA 1 9 PRO QD 2.370 . 2.940 1.926 1.765 1.962 0.035 17 0 "[ . 1 . 2]" 1
118 1 8 ILE MG 1 9 PRO QD 3.200 . 4.600 2.705 2.537 2.835 . 0 0 "[ . 1 . 2]" 1
119 1 13 ARG QB 1 14 ASN H 2.565 . 3.330 2.655 2.362 2.921 . 0 0 "[ . 1 . 2]" 1
120 1 16 LYS QG 1 17 LYS H 3.570 . 5.340 3.887 2.569 4.578 . 0 0 "[ . 1 . 2]" 1
121 1 17 LYS QB 1 18 PHE H 2.360 . 2.920 2.765 2.340 3.012 0.092 13 0 "[ . 1 . 2]" 1
122 1 18 PHE H 1 18 PHE QB 2.140 . 2.480 2.349 2.212 2.482 0.002 17 0 "[ . 1 . 2]" 1
123 1 18 PHE QB 1 19 CYS H 2.480 . 3.160 2.477 2.342 2.601 . 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 12
_Distance_constraint_stats_list.Viol_count 105
_Distance_constraint_stats_list.Viol_total 104.542
_Distance_constraint_stats_list.Viol_max 0.098
_Distance_constraint_stats_list.Viol_rms 0.0299
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0218
_Distance_constraint_stats_list.Viol_average_violations_only 0.0498
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details .
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
1 2 ASN 1.212 0.093 16 0 "[ . 1 . 2]"
1 3 TRP 1.153 0.092 17 0 "[ . 1 . 2]"
1 4 ARG 0.332 0.066 17 0 "[ . 1 . 2]"
1 5 CYS 2.706 0.098 17 0 "[ . 1 . 2]"
1 6 CYS 1.153 0.092 17 0 "[ . 1 . 2]"
1 7 LEU 0.332 0.066 17 0 "[ . 1 . 2]"
1 8 ILE 2.441 0.098 17 0 "[ . 1 . 2]"
1 11 CYS 0.947 0.079 18 0 "[ . 1 . 2]"
1 15 HIS 0.088 0.041 14 0 "[ . 1 . 2]"
1 19 CYS 0.088 0.041 14 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 2 ASN O 1 5 CYS H 1.900 . 2.000 2.060 2.031 2.093 0.093 16 0 "[ . 1 . 2]" 2
2 1 2 ASN O 1 5 CYS N 2.400 . 3.000 2.973 2.947 3.002 0.002 15 0 "[ . 1 . 2]" 2
3 1 3 TRP O 1 6 CYS H 1.900 . 2.000 2.058 2.022 2.092 0.092 17 0 "[ . 1 . 2]" 2
4 1 3 TRP O 1 6 CYS N 2.400 . 3.000 2.931 2.891 2.949 . 0 0 "[ . 1 . 2]" 2
5 1 4 ARG O 1 7 LEU H 1.900 . 2.000 2.014 1.966 2.066 0.066 17 0 "[ . 1 . 2]" 2
6 1 4 ARG O 1 7 LEU N 2.400 . 3.000 2.885 2.853 2.928 . 0 0 "[ . 1 . 2]" 2
7 1 5 CYS O 1 8 ILE H 1.900 . 2.000 2.075 2.053 2.098 0.098 17 0 "[ . 1 . 2]" 2
8 1 5 CYS O 1 8 ILE N 2.400 . 3.000 2.958 2.937 2.988 . 0 0 "[ . 1 . 2]" 2
9 1 8 ILE O 1 11 CYS H 1.900 . 2.000 2.047 2.021 2.079 0.079 18 0 "[ . 1 . 2]" 2
10 1 8 ILE O 1 11 CYS N 2.400 . 3.000 2.817 2.767 2.865 . 0 0 "[ . 1 . 2]" 2
11 1 15 HIS O 1 19 CYS H 1.900 . 2.000 1.972 1.867 2.041 0.041 14 0 "[ . 1 . 2]" 2
12 1 15 HIS O 1 19 CYS N 2.400 . 3.000 2.944 2.839 3.007 0.007 14 0 "[ . 1 . 2]" 2
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