NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
599339 |
2n8h   |
26674 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2n8h
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 117
_Distance_constraint_stats_list.Viol_count 306
_Distance_constraint_stats_list.Viol_total 413.487
_Distance_constraint_stats_list.Viol_max 0.262
_Distance_constraint_stats_list.Viol_rms 0.0300
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0088
_Distance_constraint_stats_list.Viol_average_violations_only 0.0676
_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 TRP 1.467 0.122 4 0 "[ . 1 . 2]"
1 3 CYS 2.939 0.262 7 0 "[ . 1 . 2]"
1 4 GLY 3.263 0.169 10 0 "[ . 1 . 2]"
1 5 ASP 0.169 0.058 13 0 "[ . 1 . 2]"
1 6 HYP 0.316 0.067 5 0 "[ . 1 . 2]"
1 8 ALA 1.722 0.144 17 0 "[ . 1 . 2]"
1 9 THR 0.151 0.151 1 0 "[ . 1 . 2]"
1 10 CYS 0.020 0.013 7 0 "[ . 1 . 2]"
1 12 LYS 0.185 0.096 18 0 "[ . 1 . 2]"
1 13 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 14 ARG 0.103 0.041 12 0 "[ . 1 . 2]"
1 15 LEU 3.445 0.169 10 0 "[ . 1 . 2]"
1 16 TYR 0.062 0.044 4 0 "[ . 1 . 2]"
1 18 CYS 2.939 0.262 7 0 "[ . 1 . 2]"
1 19 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 21 PHE 7.441 0.130 8 0 "[ . 1 . 2]"
1 22 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 23 ASP 3.851 0.130 8 0 "[ . 1 . 2]"
1 24 SER 0.103 0.023 4 0 "[ . 1 . 2]"
1 25 TYR 1.156 0.164 16 0 "[ . 1 . 2]"
1 26 THR 1.013 0.164 16 0 "[ . 1 . 2]"
1 27 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 28 THR 2.415 0.220 6 0 "[ . 1 . 2]"
1 29 CYS 2.766 0.220 6 0 "[ . 1 . 2]"
1 30 LYS 3.014 0.222 20 0 "[ . 1 . 2]"
1 31 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
1 32 LYS 1.447 0.110 15 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 14 ARG HA 1 14 ARG HE 4.930 . 4.930 4.596 1.799 4.971 0.041 12 0 "[ . 1 . 2]" 1
2 1 14 ARG HB3 1 14 ARG HE 4.810 . 4.810 4.090 2.331 4.455 . 0 0 "[ . 1 . 2]" 1
3 1 14 ARG HB2 1 14 ARG HE 4.810 . 4.810 4.132 2.281 4.606 . 0 0 "[ . 1 . 2]" 1
4 1 16 TYR HA 1 16 TYR QD 3.440 . 3.440 2.942 2.904 2.974 . 0 0 "[ . 1 . 2]" 1
5 1 21 PHE QD 1 30 LYS HB3 3.970 . 3.970 3.199 2.871 3.778 . 0 0 "[ . 1 . 2]" 1
6 1 21 PHE HA 1 21 PHE QD 3.290 . 3.290 2.660 2.377 3.158 . 0 0 "[ . 1 . 2]" 1
7 1 21 PHE QE 1 30 LYS HB3 4.410 . 4.410 2.833 2.492 3.699 . 0 0 "[ . 1 . 2]" 1
8 1 27 LYS HA 1 27 LYS HE2 5.500 . 5.500 4.962 4.246 5.142 . 0 0 "[ . 1 . 2]" 1
9 1 27 LYS HA 1 27 LYS HE3 5.500 . 5.500 5.219 4.927 5.253 . 0 0 "[ . 1 . 2]" 1
10 1 6 HYP HA 1 29 CYS HB2 4.160 . 4.160 3.770 2.546 4.202 0.042 15 0 "[ . 1 . 2]" 1
11 1 21 PHE QE 1 23 ASP HB2 3.960 . 3.960 3.733 2.483 4.060 0.100 18 0 "[ . 1 . 2]" 1
12 1 25 TYR QE 1 26 THR MG 4.740 . 4.740 4.238 4.055 4.904 0.164 16 0 "[ . 1 . 2]" 1
13 1 25 TYR QD 1 26 THR MG 3.590 . 3.590 2.466 2.296 3.011 . 0 0 "[ . 1 . 2]" 1
14 1 21 PHE QE 1 30 LYS HG2 5.210 . 5.210 4.700 4.547 4.876 . 0 0 "[ . 1 . 2]" 1
15 1 21 PHE QE 1 30 LYS HG3 5.500 . 5.500 3.999 3.261 4.243 . 0 0 "[ . 1 . 2]" 1
16 1 21 PHE QE 1 30 LYS HB2 4.000 . 4.000 2.217 2.025 2.288 . 0 0 "[ . 1 . 2]" 1
17 1 21 PHE QD 1 30 LYS HB2 4.360 . 4.360 2.535 2.217 2.802 . 0 0 "[ . 1 . 2]" 1
18 1 4 GLY HA3 1 8 ALA MB 4.010 . 4.010 3.533 2.907 4.045 0.035 16 0 "[ . 1 . 2]" 1
19 1 26 THR HA 1 26 THR MG 3.060 . 3.060 2.298 2.293 2.342 . 0 0 "[ . 1 . 2]" 1
20 1 9 THR HA 1 9 THR MG 3.370 . 3.370 2.278 2.211 3.234 . 0 0 "[ . 1 . 2]" 1
21 1 13 LEU HA 1 13 LEU HG 3.940 . 3.940 2.563 2.319 3.756 . 0 0 "[ . 1 . 2]" 1
22 1 16 TYR HA 1 16 TYR QE 4.990 . 4.990 4.580 4.479 4.631 . 0 0 "[ . 1 . 2]" 1
23 1 21 PHE HA 1 21 PHE QE 4.960 . 4.960 4.716 4.616 4.820 . 0 0 "[ . 1 . 2]" 1
24 1 21 PHE HZ 1 23 ASP HB2 4.370 . 4.370 4.400 4.357 4.476 0.106 16 0 "[ . 1 . 2]" 1
25 1 30 LYS HA 1 30 LYS HD2 5.290 . 5.290 4.624 4.511 4.672 . 0 0 "[ . 1 . 2]" 1
26 1 30 LYS HA 1 30 LYS HD3 5.290 . 5.290 4.053 3.718 4.214 . 0 0 "[ . 1 . 2]" 1
27 1 30 LYS HA 1 30 LYS HG2 3.490 . 3.490 2.375 2.222 2.460 . 0 0 "[ . 1 . 2]" 1
28 1 28 THR HA 1 28 THR MG 3.190 . 3.190 2.284 2.280 2.300 . 0 0 "[ . 1 . 2]" 1
29 1 27 LYS HA 1 27 LYS HD3 5.100 . 5.100 4.265 2.416 4.591 . 0 0 "[ . 1 . 2]" 1
30 1 27 LYS HA 1 27 LYS HD2 5.100 . 5.100 4.573 3.560 4.644 . 0 0 "[ . 1 . 2]" 1
31 1 25 TYR HA 1 25 TYR QD 3.520 . 3.520 2.962 2.948 3.087 . 0 0 "[ . 1 . 2]" 1
32 1 15 LEU HA 1 15 LEU HG 3.810 . 3.810 2.817 2.266 3.690 . 0 0 "[ . 1 . 2]" 1
33 1 3 CYS HB3 1 18 CYS HA 4.880 . 4.880 4.616 3.796 5.043 0.163 17 0 "[ . 1 . 2]" 1
34 1 6 HYP HA 1 29 CYS HB3 4.160 . 4.160 3.418 2.542 4.227 0.067 5 0 "[ . 1 . 2]" 1
35 1 3 CYS HB2 1 18 CYS HA 4.880 . 4.880 4.510 2.650 5.026 0.146 19 0 "[ . 1 . 2]" 1
36 1 4 GLY HA2 1 8 ALA MB 4.010 . 4.010 4.063 3.931 4.154 0.144 17 0 "[ . 1 . 2]" 1
37 1 26 THR HB 1 28 THR MG 4.140 . 4.140 3.245 2.961 3.682 . 0 0 "[ . 1 . 2]" 1
38 1 9 THR HA 1 28 THR MG 3.470 . 3.470 2.464 2.256 2.695 . 0 0 "[ . 1 . 2]" 1
39 1 23 ASP HB3 1 30 LYS HG3 4.020 . 4.020 3.741 3.540 4.030 0.010 16 0 "[ . 1 . 2]" 1
40 1 25 TYR HB3 1 26 THR MG 4.370 . 4.370 2.933 2.833 4.299 . 0 0 "[ . 1 . 2]" 1
41 1 25 TYR HB2 1 26 THR MG 4.370 . 4.370 4.334 2.804 4.426 0.056 17 0 "[ . 1 . 2]" 1
42 1 2 TRP HB3 1 15 LEU MD1 3.520 . 3.520 3.219 2.758 3.546 0.026 20 0 "[ . 1 . 2]" 1
43 1 23 ASP HB2 1 30 LYS HG3 4.000 . 4.000 2.446 2.298 2.734 . 0 0 "[ . 1 . 2]" 1
44 1 23 ASP HB2 1 30 LYS HB2 4.520 . 4.520 3.109 2.856 3.539 . 0 0 "[ . 1 . 2]" 1
45 1 9 THR MG 1 28 THR HA 4.770 . 4.770 3.846 3.626 4.921 0.151 1 0 "[ . 1 . 2]" 1
46 1 4 GLY HA2 1 15 LEU MD1 3.510 . 3.510 3.188 2.449 3.535 0.025 19 0 "[ . 1 . 2]" 1
47 1 23 ASP HB2 1 30 LYS HE2 5.500 . 5.500 4.669 3.795 5.290 . 0 0 "[ . 1 . 2]" 1
48 1 23 ASP HB2 1 30 LYS HE3 5.500 . 5.500 3.591 2.975 5.167 . 0 0 "[ . 1 . 2]" 1
49 1 8 ALA MB 1 28 THR HB 5.420 . 5.420 5.082 4.781 5.403 . 0 0 "[ . 1 . 2]" 1
50 1 28 THR HA 1 29 CYS HB2 5.500 . 5.500 4.384 4.152 4.934 . 0 0 "[ . 1 . 2]" 1
51 1 10 CYS HB2 1 28 THR HA 5.500 . 5.500 3.890 3.443 5.240 . 0 0 "[ . 1 . 2]" 1
52 1 10 CYS HB3 1 28 THR HA 5.500 . 5.500 4.268 3.330 5.513 0.013 7 0 "[ . 1 . 2]" 1
53 1 23 ASP HB2 1 29 CYS HA 5.390 . 5.390 4.459 4.019 4.929 . 0 0 "[ . 1 . 2]" 1
54 1 28 THR HA 1 29 CYS HB3 5.500 . 5.500 5.610 5.468 5.720 0.220 6 0 "[ . 1 . 2]" 1
55 1 8 ALA MB 1 28 THR HA 5.210 . 5.210 4.722 4.625 4.928 . 0 0 "[ . 1 . 2]" 1
56 1 27 LYS HA 1 28 THR HA 4.610 . 4.610 4.406 4.386 4.430 . 0 0 "[ . 1 . 2]" 1
57 1 21 PHE QD 1 32 LYS HA 4.170 . 4.170 3.711 3.271 4.040 . 0 0 "[ . 1 . 2]" 1
58 1 21 PHE HZ 1 23 ASP HA 3.840 . 3.840 3.825 3.674 3.970 0.130 8 0 "[ . 1 . 2]" 1
59 1 21 PHE QE 1 23 ASP HA 3.700 . 3.700 3.726 3.393 3.827 0.127 14 0 "[ . 1 . 2]" 1
60 1 21 PHE QE 1 32 LYS HA 4.510 . 4.510 4.280 4.161 4.456 . 0 0 "[ . 1 . 2]" 1
61 1 25 TYR HA 1 25 TYR QE 4.980 . 4.980 4.563 4.528 5.123 0.143 16 0 "[ . 1 . 2]" 1
62 1 21 PHE HZ 1 30 LYS HB2 4.700 . 4.700 4.108 4.054 4.157 . 0 0 "[ . 1 . 2]" 1
63 1 21 PHE HZ 1 30 LYS HB3 5.140 . 5.140 5.024 4.825 5.264 0.124 10 0 "[ . 1 . 2]" 1
64 1 21 PHE HZ 1 30 LYS HG3 5.500 . 5.500 5.585 5.518 5.623 0.123 6 0 "[ . 1 . 2]" 1
65 1 2 TRP HA 1 2 TRP HD1 5.010 . 5.010 3.743 3.097 4.163 . 0 0 "[ . 1 . 2]" 1
66 1 8 ALA MB 1 29 CYS HA 5.500 . 5.500 5.378 5.027 5.570 0.070 19 0 "[ . 1 . 2]" 1
67 1 29 CYS HA 1 30 LYS HG3 5.500 . 5.500 4.181 3.960 4.506 . 0 0 "[ . 1 . 2]" 1
68 1 25 TYR HA 1 26 THR MG 4.980 . 4.980 4.360 4.286 4.751 . 0 0 "[ . 1 . 2]" 1
69 1 9 THR MG 1 10 CYS HA 4.510 . 4.510 4.359 4.216 4.446 . 0 0 "[ . 1 . 2]" 1
70 1 21 PHE QE 1 23 ASP HB3 5.240 . 5.240 4.922 3.867 5.215 . 0 0 "[ . 1 . 2]" 1
71 1 23 ASP HB2 1 30 LYS HB3 5.390 . 5.390 4.514 4.253 4.974 . 0 0 "[ . 1 . 2]" 1
72 1 21 PHE HZ 1 32 LYS HA 5.500 . 5.500 5.564 5.526 5.602 0.102 10 0 "[ . 1 . 2]" 1
73 1 21 PHE HZ 1 23 ASP HB3 5.340 . 5.340 5.177 5.119 5.280 . 0 0 "[ . 1 . 2]" 1
74 1 9 THR HA 1 28 THR HA 3.240 . 3.240 2.352 2.156 2.438 . 0 0 "[ . 1 . 2]" 1
75 1 22 CYS HA 1 29 CYS HA 4.340 . 4.340 2.332 2.133 2.605 . 0 0 "[ . 1 . 2]" 1
76 1 30 LYS HA 1 30 LYS HE2 5.500 . 5.500 4.980 4.808 5.657 0.157 15 0 "[ . 1 . 2]" 1
77 1 30 LYS HA 1 30 LYS HE3 5.500 . 5.500 5.295 4.558 5.722 0.222 20 0 "[ . 1 . 2]" 1
78 1 30 LYS HB2 1 30 LYS HG3 2.460 . 2.460 2.323 2.254 2.373 . 0 0 "[ . 1 . 2]" 1
79 1 2 TRP QB 1 2 TRP HE3 3.410 . 3.410 2.575 2.528 2.670 . 0 0 "[ . 1 . 2]" 1
80 1 2 TRP QB 1 2 TRP HZ3 4.990 . 4.990 4.813 4.778 4.883 . 0 0 "[ . 1 . 2]" 1
81 1 2 TRP HB2 1 15 LEU MD1 3.520 . 3.520 3.163 2.160 3.595 0.075 1 0 "[ . 1 . 2]" 1
82 1 2 TRP HB2 1 15 LEU MD2 3.520 . 3.520 3.294 2.418 3.642 0.122 4 0 "[ . 1 . 2]" 1
83 1 2 TRP HB3 1 15 LEU MD2 3.520 . 3.520 3.246 2.483 3.585 0.065 4 0 "[ . 1 . 2]" 1
84 1 3 CYS QB 1 18 CYS HA 4.050 . 4.050 4.014 2.602 4.312 0.262 7 0 "[ . 1 . 2]" 1
85 1 4 GLY HA2 1 15 LEU MD2 3.510 . 3.510 2.802 2.096 3.586 0.076 8 0 "[ . 1 . 2]" 1
86 1 4 GLY HA3 1 15 LEU MD1 3.510 . 3.510 3.457 2.272 3.679 0.169 10 0 "[ . 1 . 2]" 1
87 1 4 GLY HA3 1 15 LEU MD2 3.510 . 3.510 2.959 2.249 3.602 0.092 17 0 "[ . 1 . 2]" 1
88 1 5 ASP QB 1 8 ALA MB 4.210 . 4.210 4.055 3.602 4.268 0.058 13 0 "[ . 1 . 2]" 1
89 1 10 CYS QB 1 28 THR HA 4.670 . 4.670 3.542 3.014 4.184 . 0 0 "[ . 1 . 2]" 1
90 1 12 LYS HA 1 12 LYS QG 3.720 . 3.720 2.412 2.280 3.370 . 0 0 "[ . 1 . 2]" 1
91 1 12 LYS HA 1 12 LYS QD 4.550 . 4.550 3.884 2.383 4.365 . 0 0 "[ . 1 . 2]" 1
92 1 12 LYS HA 1 12 LYS QE 4.660 . 4.660 4.557 4.019 4.756 0.096 18 0 "[ . 1 . 2]" 1
93 1 14 ARG HA 1 14 ARG QG 3.450 . 3.450 2.392 2.320 2.637 . 0 0 "[ . 1 . 2]" 1
94 1 14 ARG HA 1 14 ARG QD 4.520 . 4.520 3.909 2.369 4.173 . 0 0 "[ . 1 . 2]" 1
95 1 14 ARG QB 1 14 ARG HE 4.170 . 4.170 3.587 2.261 4.000 . 0 0 "[ . 1 . 2]" 1
96 1 15 LEU QB 1 16 TYR HA 4.880 . 4.880 4.591 4.190 4.924 0.044 4 0 "[ . 1 . 2]" 1
97 1 19 SER HA 1 19 SER QB 2.590 . 2.590 2.340 2.186 2.399 . 0 0 "[ . 1 . 2]" 1
98 1 21 PHE QD 1 30 LYS QD 5.340 . 5.340 4.444 4.258 4.760 . 0 0 "[ . 1 . 2]" 1
99 1 21 PHE QD 1 32 LYS QB 4.530 . 4.530 3.728 3.086 4.547 0.017 3 0 "[ . 1 . 2]" 1
100 1 21 PHE QD 1 32 LYS QG 4.510 . 4.510 3.241 2.260 4.013 . 0 0 "[ . 1 . 2]" 1
101 1 21 PHE QE 1 30 LYS QD 4.050 . 4.050 2.976 2.768 3.325 . 0 0 "[ . 1 . 2]" 1
102 1 21 PHE QE 1 32 LYS QG 5.200 . 5.200 4.038 3.564 5.242 0.042 15 0 "[ . 1 . 2]" 1
103 1 21 PHE HZ 1 30 LYS QD 4.510 . 4.510 4.162 3.893 4.534 0.024 20 0 "[ . 1 . 2]" 1
104 1 23 ASP HB2 1 30 LYS QD 3.870 . 3.870 2.991 2.584 3.439 . 0 0 "[ . 1 . 2]" 1
105 1 23 ASP HB3 1 30 LYS QD 4.630 . 4.630 3.803 3.454 4.209 . 0 0 "[ . 1 . 2]" 1
106 1 24 SER HA 1 24 SER QB 2.370 . 2.370 2.337 2.181 2.393 0.023 4 0 "[ . 1 . 2]" 1
107 1 25 TYR QB 1 26 THR MG 3.630 . 3.630 2.824 2.770 2.848 . 0 0 "[ . 1 . 2]" 1
108 1 27 LYS HA 1 27 LYS QG 3.510 . 3.510 2.377 2.305 2.612 . 0 0 "[ . 1 . 2]" 1
109 1 28 THR HA 1 29 CYS QB 4.760 . 4.760 4.233 4.033 4.658 . 0 0 "[ . 1 . 2]" 1
110 1 30 LYS HA 1 30 LYS QD 4.540 . 4.540 3.806 3.553 3.921 . 0 0 "[ . 1 . 2]" 1
111 1 30 LYS HA 1 30 LYS QE 4.750 . 4.750 4.530 4.375 4.753 0.003 20 0 "[ . 1 . 2]" 1
112 1 30 LYS HB3 1 30 LYS QD 2.730 . 2.730 2.249 2.161 2.304 . 0 0 "[ . 1 . 2]" 1
113 1 30 LYS HB3 1 30 LYS QE 4.230 . 4.230 3.935 3.884 4.026 . 0 0 "[ . 1 . 2]" 1
114 1 30 LYS QE 1 30 LYS HG2 3.710 . 3.710 2.427 2.302 2.784 . 0 0 "[ . 1 . 2]" 1
115 1 31 ASP QB 1 32 LYS HA 5.340 . 5.340 4.369 4.331 4.407 . 0 0 "[ . 1 . 2]" 1
116 1 32 LYS HA 1 32 LYS QD 4.640 . 4.640 3.911 2.484 4.274 . 0 0 "[ . 1 . 2]" 1
117 1 32 LYS HA 1 32 LYS QE 5.340 . 5.340 4.546 3.958 5.450 0.110 15 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 10
_Distance_constraint_stats_list.Viol_count 98
_Distance_constraint_stats_list.Viol_total 145.376
_Distance_constraint_stats_list.Viol_max 0.221
_Distance_constraint_stats_list.Viol_rms 0.0589
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0363
_Distance_constraint_stats_list.Viol_average_violations_only 0.0742
_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 8 ALA 0.194 0.058 9 0 "[ . 1 . 2]"
1 10 CYS 0.910 0.064 17 0 "[ . 1 . 2]"
1 21 PHE 2.074 0.162 8 0 "[ . 1 . 2]"
1 23 ASP 4.091 0.221 14 0 "[ . 1 . 2]"
1 27 LYS 0.910 0.064 17 0 "[ . 1 . 2]"
1 28 THR 4.091 0.221 14 0 "[ . 1 . 2]"
1 29 CYS 0.194 0.058 9 0 "[ . 1 . 2]"
1 30 LYS 2.074 0.162 8 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 23 ASP H 1 28 THR O 1.600 . 2.000 1.846 1.788 1.919 . 0 0 "[ . 1 . 2]" 2
2 1 23 ASP N 1 28 THR O 2.600 2.400 3.000 2.732 2.698 2.769 . 0 0 "[ . 1 . 2]" 2
3 1 23 ASP O 1 28 THR H 1.600 . 2.000 2.185 2.133 2.221 0.221 14 0 "[ . 1 . 2]" 2
4 1 23 ASP O 1 28 THR N 2.600 2.400 3.000 3.016 2.957 3.070 0.070 6 0 "[ . 1 . 2]" 2
5 1 8 ALA O 1 29 CYS H 1.600 . 2.000 1.973 1.847 2.058 0.058 9 0 "[ . 1 . 2]" 2
6 1 8 ALA O 1 29 CYS N 2.600 2.400 3.000 2.856 2.769 2.965 . 0 0 "[ . 1 . 2]" 2
7 1 10 CYS H 1 27 LYS O 1.600 . 2.000 2.045 2.027 2.064 0.064 17 0 "[ . 1 . 2]" 2
8 1 10 CYS N 1 27 LYS O 2.600 2.400 3.000 2.939 2.835 3.006 0.006 17 0 "[ . 1 . 2]" 2
9 1 21 PHE O 1 30 LYS H 1.600 . 2.000 2.077 1.957 2.162 0.162 8 0 "[ . 1 . 2]" 2
10 1 21 PHE O 1 30 LYS N 2.600 2.400 3.000 3.008 2.877 3.094 0.094 16 0 "[ . 1 . 2]" 2
stop_
save_
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