NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
519968 |
2lds   |
17681 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2lds
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 121
_Distance_constraint_stats_list.Viol_count 54
_Distance_constraint_stats_list.Viol_total 6.058
_Distance_constraint_stats_list.Viol_max 0.043
_Distance_constraint_stats_list.Viol_rms 0.0037
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0005
_Distance_constraint_stats_list.Viol_average_violations_only 0.0112
_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 ASP 0.000 0.000 . 0 "[ . 1]"
1 2 PHE 0.000 0.000 . 0 "[ . 1]"
1 3 PRO 0.000 0.000 . 0 "[ . 1]"
1 4 LEU 0.000 0.000 . 0 "[ . 1]"
1 5 SER 0.001 0.001 3 0 "[ . 1]"
1 6 LYS 0.001 0.001 6 0 "[ . 1]"
1 7 GLU 0.011 0.006 1 0 "[ . 1]"
1 8 TYR 0.023 0.010 8 0 "[ . 1]"
1 9 GLU 0.017 0.017 9 0 "[ . 1]"
1 10 THR 0.017 0.009 6 0 "[ . 1]"
1 11 CYS 0.016 0.007 5 0 "[ . 1]"
1 12 VAL 0.002 0.002 5 0 "[ . 1]"
1 13 ARG 0.000 0.000 . 0 "[ . 1]"
1 15 ARG 0.000 0.000 . 0 "[ . 1]"
1 16 LYS 0.013 0.007 5 0 "[ . 1]"
1 17 CYS 0.004 0.003 6 0 "[ . 1]"
1 18 GLN 0.058 0.009 1 0 "[ . 1]"
1 21 LEU 0.070 0.009 1 0 "[ . 1]"
1 22 LYS 0.000 0.000 . 0 "[ . 1]"
1 23 CYS 0.000 0.000 . 0 "[ . 1]"
1 24 ASN 0.002 0.002 4 0 "[ . 1]"
1 25 LYS 0.000 0.000 . 0 "[ . 1]"
1 26 ALA 0.001 0.001 1 0 "[ . 1]"
1 27 GLN 0.016 0.009 6 0 "[ . 1]"
1 28 ILE 0.089 0.030 7 0 "[ . 1]"
1 29 CYS 0.044 0.030 7 0 "[ . 1]"
1 30 VAL 0.337 0.043 8 0 "[ . 1]"
1 31 ASP 0.337 0.043 8 0 "[ . 1]"
1 32 PRO 0.074 0.037 10 0 "[ . 1]"
1 33 LYS 0.074 0.037 10 0 "[ . 1]"
1 34 LYS 0.000 0.000 . 0 "[ . 1]"
1 35 GLY 0.000 0.000 . 0 "[ . 1]"
1 36 TRP 0.003 0.003 8 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 VAL HB 1 13 ARG H . . 4.300 2.653 1.926 4.046 . 0 0 "[ . 1]" 1
2 1 12 VAL QG 1 13 ARG H . . 8.890 2.391 1.862 2.935 . 0 0 "[ . 1]" 1
3 1 22 LYS H 1 29 CYS HA . . 6.900 3.380 3.186 3.599 . 0 0 "[ . 1]" 1
4 1 24 ASN H 1 29 CYS HA . . 6.060 4.891 4.575 5.543 . 0 0 "[ . 1]" 1
5 1 26 ALA MB 1 27 GLN H . . 8.020 3.399 1.996 3.608 . 0 0 "[ . 1]" 1
6 1 1 ASP H1 1 2 PHE HA . . 4.970 4.574 4.190 4.929 . 0 0 "[ . 1]" 1
7 1 12 VAL H 1 13 ARG HA . . 6.690 5.760 5.363 5.922 . 0 0 "[ . 1]" 1
8 1 28 ILE MG 1 30 VAL H . . 6.510 4.988 4.587 5.373 . 0 0 "[ . 1]" 1
9 1 11 CYS H 1 12 VAL H . . 4.610 3.015 2.165 3.773 . 0 0 "[ . 1]" 1
10 1 35 GLY H 1 36 TRP H . . 5.280 3.989 3.044 4.400 . 0 0 "[ . 1]" 1
11 1 33 LYS H 1 34 LYS H . . 4.760 2.530 1.915 2.896 . 0 0 "[ . 1]" 1
12 1 22 LYS H 1 30 VAL H . . 5.230 1.959 1.888 2.122 . 0 0 "[ . 1]" 1
13 1 8 TYR H 1 28 ILE MG . . 7.970 3.757 3.106 4.358 . 0 0 "[ . 1]" 1
14 1 8 TYR H 1 28 ILE HB . . 7.000 6.280 4.999 6.908 . 0 0 "[ . 1]" 1
15 1 9 GLU H 1 28 ILE MG . . 8.020 2.658 1.916 4.519 . 0 0 "[ . 1]" 1
16 1 8 TYR H 1 9 GLU H . . 5.130 4.200 2.755 4.621 . 0 0 "[ . 1]" 1
17 1 10 THR H 1 28 ILE MG . . 8.020 4.509 3.881 5.134 . 0 0 "[ . 1]" 1
18 1 10 THR H 1 27 GLN HA . . 7.000 6.321 5.342 7.009 0.009 6 0 "[ . 1]" 1
19 1 11 CYS H 1 27 GLN HA . . 6.900 3.201 2.599 3.676 . 0 0 "[ . 1]" 1
20 1 11 CYS H 1 28 ILE MG . . 8.020 5.755 4.749 7.016 . 0 0 "[ . 1]" 1
21 1 11 CYS H 1 12 VAL QG . . 6.510 3.480 2.817 4.477 . 0 0 "[ . 1]" 1
22 1 10 THR MG 1 11 CYS H . . 8.020 3.429 2.629 4.087 . 0 0 "[ . 1]" 1
23 1 12 VAL QG 1 15 ARG H . . 9.100 2.554 1.905 3.663 . 0 0 "[ . 1]" 1
24 1 12 VAL HB 1 15 ARG H . . 6.790 3.603 2.290 6.736 . 0 0 "[ . 1]" 1
25 1 18 GLN H 1 21 LEU HG . . 5.960 5.966 5.963 5.969 0.009 1 0 "[ . 1]" 1
26 1 22 LYS H 1 28 ILE MG . . 8.020 6.634 6.210 6.969 . 0 0 "[ . 1]" 1
27 1 24 ASN H 1 28 ILE MG . . 8.020 5.456 5.193 5.724 . 0 0 "[ . 1]" 1
28 1 25 LYS H 1 26 ALA H . . 6.320 1.916 1.869 2.032 . 0 0 "[ . 1]" 1
29 1 24 ASN HB3 1 26 ALA H . . 7.000 4.837 3.828 5.562 . 0 0 "[ . 1]" 1
30 1 27 GLN H 1 28 ILE MG . . 8.020 5.874 4.909 6.068 . 0 0 "[ . 1]" 1
31 1 27 GLN H 1 28 ILE HA . . 7.000 5.337 4.281 5.543 . 0 0 "[ . 1]" 1
32 1 24 ASN H 1 28 ILE H . . 5.490 3.224 2.913 3.469 . 0 0 "[ . 1]" 1
33 1 28 ILE MG 1 29 CYS H . . 7.390 3.161 2.424 3.698 . 0 0 "[ . 1]" 1
34 1 8 TYR HA 1 29 CYS H . . 6.740 4.195 2.432 5.074 . 0 0 "[ . 1]" 1
35 1 29 CYS H 1 30 VAL H . . 6.900 4.129 3.791 4.603 . 0 0 "[ . 1]" 1
36 1 28 ILE MG 1 31 ASP H . . 8.020 6.438 6.062 6.763 . 0 0 "[ . 1]" 1
37 1 31 ASP HB3 1 33 LYS H . . 7.000 3.625 2.232 5.133 . 0 0 "[ . 1]" 1
38 1 30 VAL HB 1 36 TRP H . . 6.740 5.011 3.647 6.316 . 0 0 "[ . 1]" 1
39 1 28 ILE MG 1 36 TRP H . . 8.020 6.945 5.448 8.023 0.003 8 0 "[ . 1]" 1
40 1 12 VAL H 1 13 ARG H . . 7.000 4.534 4.319 4.647 . 0 0 "[ . 1]" 1
41 1 26 ALA H 1 27 GLN H . . 4.500 2.632 1.899 2.815 . 0 0 "[ . 1]" 1
42 1 27 GLN H 1 28 ILE H . . 4.870 3.185 1.905 3.528 . 0 0 "[ . 1]" 1
43 1 23 CYS H 1 29 CYS HA . . 6.740 3.863 3.428 4.979 . 0 0 "[ . 1]" 1
44 1 9 GLU H 1 28 ILE HB . . 7.000 5.022 4.322 7.017 0.017 9 0 "[ . 1]" 1
45 1 2 PHE HB3 1 16 LYS H . . 7.000 5.997 3.798 6.781 . 0 0 "[ . 1]" 1
46 1 11 CYS HB3 1 16 LYS H . . 7.000 6.614 5.018 7.007 0.007 5 0 "[ . 1]" 1
47 1 25 LYS HA 1 27 GLN H . . 6.120 3.882 3.592 5.642 . 0 0 "[ . 1]" 1
48 1 32 PRO HA 1 34 LYS H . . 6.380 4.315 3.665 4.646 . 0 0 "[ . 1]" 1
49 1 32 PRO HA 1 35 GLY H . . 6.480 5.180 3.017 6.217 . 0 0 "[ . 1]" 1
50 1 12 VAL QG 1 27 GLN HE21 . . 9.100 3.799 2.638 6.150 . 0 0 "[ . 1]" 1
51 1 12 VAL QG 1 27 GLN HE22 . . 9.100 3.952 2.005 6.093 . 0 0 "[ . 1]" 1
52 1 10 THR HB 1 12 VAL H . . 5.080 4.045 3.065 5.082 0.002 5 0 "[ . 1]" 1
53 1 10 THR HB 1 28 ILE MD . . 6.560 5.529 4.477 6.560 0.000 5 0 "[ . 1]" 1
54 1 10 THR HB 1 11 CYS H . . 4.400 3.494 2.210 4.327 . 0 0 "[ . 1]" 1
55 1 10 THR HA 1 28 ILE MG . . 6.250 4.641 4.216 5.367 . 0 0 "[ . 1]" 1
56 1 28 ILE MG 1 36 TRP HA . . 7.390 6.886 6.109 7.336 . 0 0 "[ . 1]" 1
57 1 28 ILE MG 1 29 CYS HA . . 7.390 4.481 4.212 4.874 . 0 0 "[ . 1]" 1
58 1 8 TYR HB3 1 28 ILE MG . . 6.670 2.842 2.075 4.233 . 0 0 "[ . 1]" 1
59 1 12 VAL QG 1 27 GLN HG3 . . 8.370 3.707 2.427 5.019 . 0 0 "[ . 1]" 1
60 1 27 GLN HA 1 27 GLN HG3 . . 3.980 2.957 2.535 3.860 . 0 0 "[ . 1]" 1
61 1 26 ALA HA 1 27 GLN HG3 . . 5.860 4.331 3.242 5.861 0.001 1 0 "[ . 1]" 1
62 1 17 CYS HB3 1 21 LEU HB3 . . 4.240 3.853 3.618 4.242 0.002 2 0 "[ . 1]" 1
63 1 24 ASN HB3 1 28 ILE MG . . 5.990 5.618 5.200 5.992 0.002 4 0 "[ . 1]" 1
64 1 31 ASP HA 1 32 PRO HD3 . . 3.620 2.390 2.333 2.855 . 0 0 "[ . 1]" 1
65 1 30 VAL HB 1 31 ASP HA . . 3.720 3.754 3.744 3.763 0.043 8 0 "[ . 1]" 1
66 1 8 TYR HA 1 28 ILE HB . . 4.240 4.234 4.183 4.250 0.010 8 0 "[ . 1]" 1
67 1 24 ASN HD21 1 28 ILE HG13 . . 5.340 3.964 2.985 5.334 . 0 0 "[ . 1]" 1
68 1 15 ARG H 1 15 ARG HB3 . . 3.980 3.187 2.549 3.711 . 0 0 "[ . 1]" 1
69 1 5 SER H 1 5 SER HB3 . . 3.930 3.704 3.255 3.931 0.001 3 0 "[ . 1]" 1
70 1 5 SER HB3 1 6 LYS H . . 4.240 2.635 1.946 3.793 . 0 0 "[ . 1]" 1
71 1 12 VAL HA 1 13 ARG H . . 3.150 2.507 2.296 2.632 . 0 0 "[ . 1]" 1
72 1 7 GLU HA 1 8 TYR H . . 3.100 2.625 2.194 2.870 . 0 0 "[ . 1]" 1
73 1 26 ALA H 1 27 GLN HA . . 4.870 4.619 3.933 4.822 . 0 0 "[ . 1]" 1
74 1 10 THR HA 1 12 VAL H . . 5.390 4.607 3.561 5.302 . 0 0 "[ . 1]" 1
75 1 6 LYS HA 1 7 GLU H . . 3.460 2.527 2.290 2.770 . 0 0 "[ . 1]" 1
76 1 25 LYS H 1 26 ALA HA . . 4.610 4.429 4.403 4.451 . 0 0 "[ . 1]" 1
77 1 24 ASN H 1 27 GLN HA . . 5.390 4.116 3.703 4.870 . 0 0 "[ . 1]" 1
78 1 2 PHE HA 1 3 PRO HD3 . . 3.720 2.502 2.298 2.901 . 0 0 "[ . 1]" 1
79 1 8 TYR HB3 1 9 GLU H . . 5.340 4.041 1.941 4.391 . 0 0 "[ . 1]" 1
80 1 11 CYS HB3 1 17 CYS H . . 5.230 3.960 3.085 5.233 0.003 6 0 "[ . 1]" 1
81 1 11 CYS HB3 1 12 VAL H . . 5.800 4.469 3.338 4.655 . 0 0 "[ . 1]" 1
82 1 23 CYS H 1 23 CYS HB3 . . 4.040 3.628 3.584 3.693 . 0 0 "[ . 1]" 1
83 1 31 ASP H 1 31 ASP HB3 . . 3.930 3.737 3.443 3.781 . 0 0 "[ . 1]" 1
84 1 31 ASP HB3 1 34 LYS H . . 5.540 4.252 2.404 5.534 . 0 0 "[ . 1]" 1
85 1 4 LEU HB3 1 5 SER H . . 4.610 3.578 2.060 4.509 . 0 0 "[ . 1]" 1
86 1 24 ASN HD21 1 28 ILE HB . . 4.870 3.734 2.569 4.819 . 0 0 "[ . 1]" 1
87 1 24 ASN HD22 1 28 ILE HB . . 4.870 2.765 1.921 3.736 . 0 0 "[ . 1]" 1
88 1 28 ILE H 1 28 ILE HB . . 4.190 2.867 2.762 3.009 . 0 0 "[ . 1]" 1
89 1 28 ILE HB 1 29 CYS H . . 3.980 2.957 2.367 4.010 0.030 7 0 "[ . 1]" 1
90 1 21 LEU HB3 1 30 VAL H . . 4.870 2.889 2.638 3.068 . 0 0 "[ . 1]" 1
91 1 21 LEU HB3 1 22 LYS H . . 4.450 2.068 1.961 2.317 . 0 0 "[ . 1]" 1
92 1 17 CYS HB3 1 18 GLN H . . 4.560 3.524 3.004 3.799 . 0 0 "[ . 1]" 1
93 1 17 CYS H 1 17 CYS HB3 . . 4.090 3.522 3.432 3.587 . 0 0 "[ . 1]" 1
94 1 24 ASN HB3 1 25 LYS H . . 5.650 3.550 2.732 3.921 . 0 0 "[ . 1]" 1
95 1 30 VAL HB 1 31 ASP H . . 3.720 2.108 2.071 2.146 . 0 0 "[ . 1]" 1
96 1 18 GLN H 1 18 GLN HG3 . . 5.340 4.041 3.090 4.647 . 0 0 "[ . 1]" 1
97 1 6 LYS HB3 1 7 GLU H . . 3.880 3.215 1.927 3.881 0.001 6 0 "[ . 1]" 1
98 1 27 GLN H 1 28 ILE HG13 . . 5.650 5.013 3.655 5.453 . 0 0 "[ . 1]" 1
99 1 24 ASN HD22 1 28 ILE HG13 . . 5.340 3.072 1.991 4.587 . 0 0 "[ . 1]" 1
100 1 7 GLU H 1 21 LEU HG . . 3.720 3.304 2.285 3.726 0.006 1 0 "[ . 1]" 1
101 1 10 THR MG 1 12 VAL H . . 6.040 4.069 2.910 4.941 . 0 0 "[ . 1]" 1
102 1 18 GLN H 1 18 GLN HB3 . . 4.090 3.008 2.186 3.473 . 0 0 "[ . 1]" 1
103 1 7 GLU HG3 1 8 TYR H . . 4.500 3.037 2.064 3.599 . 0 0 "[ . 1]" 1
104 1 7 GLU H 1 7 GLU HG3 . . 4.870 4.020 3.715 4.409 . 0 0 "[ . 1]" 1
105 1 4 LEU HG 1 18 GLN H . . 4.870 3.161 1.934 4.473 . 0 0 "[ . 1]" 1
106 1 21 LEU HG 1 22 LYS H . . 5.080 4.381 4.292 4.684 . 0 0 "[ . 1]" 1
107 1 28 ILE MD 1 29 CYS H . . 6.510 4.509 3.721 5.165 . 0 0 "[ . 1]" 1
108 1 8 TYR QD 1 28 ILE MD . . 8.280 4.622 4.162 4.916 . 0 0 "[ . 1]" 1
109 1 8 TYR HA 1 28 ILE MD . . 5.420 4.092 3.150 4.766 . 0 0 "[ . 1]" 1
110 1 10 THR HA 1 28 ILE MD . . 5.940 3.849 3.254 5.703 . 0 0 "[ . 1]" 1
111 1 32 PRO HD3 1 33 LYS H . . 4.760 4.058 3.835 4.797 0.037 10 0 "[ . 1]" 1
112 1 5 SER HA 1 6 LYS H . . 3.150 2.452 2.141 2.738 . 0 0 "[ . 1]" 1
113 1 12 VAL H 1 15 ARG HB3 . . 5.700 3.004 1.949 5.599 . 0 0 "[ . 1]" 1
114 1 12 VAL HA 1 15 ARG HB3 . . 5.800 5.069 4.220 5.799 . 0 0 "[ . 1]" 1
115 1 3 PRO HB3 1 4 LEU H . . 4.610 3.973 3.321 4.557 . 0 0 "[ . 1]" 1
116 1 27 GLN HB3 1 28 ILE H . . 5.800 4.064 3.892 4.402 . 0 0 "[ . 1]" 1
117 1 6 LYS H 1 6 LYS HG3 . . 4.400 3.344 2.585 3.993 . 0 0 "[ . 1]" 1
118 1 6 LYS HG3 1 7 GLU H . . 5.080 3.857 2.481 4.670 . 0 0 "[ . 1]" 1
119 1 22 LYS H 1 22 LYS HG3 . . 5.180 4.228 3.166 4.929 . 0 0 "[ . 1]" 1
120 1 21 LEU HA 1 22 LYS H . . 3.310 2.574 2.445 2.627 . 0 0 "[ . 1]" 1
121 1 21 LEU HA 1 30 VAL H . . 5.180 4.221 4.113 4.361 . 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 6
_Distance_constraint_stats_list.Viol_count 43
_Distance_constraint_stats_list.Viol_total 37.469
_Distance_constraint_stats_list.Viol_max 0.119
_Distance_constraint_stats_list.Viol_rms 0.0483
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0624
_Distance_constraint_stats_list.Viol_average_violations_only 0.0871
_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 11 CYS 2.170 0.113 7 0 "[ . 1]"
1 17 CYS 1.577 0.119 1 0 "[ . 1]"
1 23 CYS 2.170 0.113 7 0 "[ . 1]"
1 29 CYS 1.577 0.119 1 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 11 CYS SG 1 23 CYS SG . . 2.000 2.033 1.958 2.104 0.104 7 0 "[ . 1]" 2
2 1 11 CYS SG 1 23 CYS CB . . 3.000 3.105 3.101 3.113 0.113 7 0 "[ . 1]" 2
3 1 11 CYS CB 1 23 CYS SG . . 3.000 3.073 3.007 3.108 0.108 9 0 "[ . 1]" 2
4 1 17 CYS SG 1 29 CYS SG . . 2.000 1.993 1.917 2.099 0.099 3 0 "[ . 1]" 2
5 1 17 CYS SG 1 29 CYS CB . . 3.000 3.052 2.967 3.112 0.112 7 0 "[ . 1]" 2
6 1 17 CYS CB 1 29 CYS SG . . 3.000 3.074 2.958 3.119 0.119 1 0 "[ . 1]" 2
stop_
save_
save_distance_constraint_statistics_3
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 3
_Distance_constraint_stats_list.Constraint_count 18
_Distance_constraint_stats_list.Viol_count 1
_Distance_constraint_stats_list.Viol_total 0.004
_Distance_constraint_stats_list.Viol_max 0.000
_Distance_constraint_stats_list.Viol_rms 0.0000
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0000
_Distance_constraint_stats_list.Viol_average_violations_only 0.0004
_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 LEU 0.000 0.000 . 0 "[ . 1]"
1 5 SER 0.000 0.000 . 0 "[ . 1]"
1 6 LYS 0.000 0.000 . 0 "[ . 1]"
1 7 GLU 0.000 0.000 . 0 "[ . 1]"
1 8 TYR 0.000 0.000 . 0 "[ . 1]"
1 12 VAL 0.000 0.000 7 0 "[ . 1]"
1 16 LYS 0.000 0.000 . 0 "[ . 1]"
1 17 CYS 0.000 0.000 . 0 "[ . 1]"
1 21 LEU 0.000 0.000 . 0 "[ . 1]"
1 22 LYS 0.000 0.000 . 0 "[ . 1]"
1 24 ASN 0.000 0.000 . 0 "[ . 1]"
1 26 ALA 0.000 0.000 . 0 "[ . 1]"
1 27 GLN 0.000 0.000 7 0 "[ . 1]"
1 28 ILE 0.000 0.000 . 0 "[ . 1]"
1 30 VAL 0.000 0.000 . 0 "[ . 1]"
1 31 ASP 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 4 LEU QD 1 5 SER H . . 6.210 2.669 1.894 3.923 . 0 0 "[ . 1]" 3
2 1 4 LEU QD 1 6 LYS HA . . 5.660 4.405 3.411 5.062 . 0 0 "[ . 1]" 3
3 1 4 LEU QD 1 16 LYS H . . 7.840 4.636 3.373 6.136 . 0 0 "[ . 1]" 3
4 1 4 LEU QD 1 17 CYS H . . 7.840 4.240 2.619 6.143 . 0 0 "[ . 1]" 3
5 1 6 LYS H 1 21 LEU QD . . 7.840 5.297 4.222 6.089 . 0 0 "[ . 1]" 3
6 1 7 GLU H 1 21 LEU QD . . 7.840 2.471 1.701 3.223 . 0 0 "[ . 1]" 3
7 1 7 GLU H 1 30 VAL QG . . 7.150 5.025 4.015 5.831 . 0 0 "[ . 1]" 3
8 1 7 GLU HA 1 21 LEU QD . . 6.410 2.489 2.094 3.645 . 0 0 "[ . 1]" 3
9 1 8 TYR H 1 21 LEU QD . . 7.840 4.363 3.478 5.793 . 0 0 "[ . 1]" 3
10 1 12 VAL HA 1 27 GLN QE . . 5.530 4.452 2.541 5.530 0.000 7 0 "[ . 1]" 3
11 1 21 LEU QD 1 22 LYS H . . 7.840 2.566 2.416 2.747 . 0 0 "[ . 1]" 3
12 1 21 LEU QD 1 30 VAL H . . 7.840 2.878 2.603 3.236 . 0 0 "[ . 1]" 3
13 1 21 LEU QD 1 31 ASP H . . 7.840 3.503 3.230 3.760 . 0 0 "[ . 1]" 3
14 1 21 LEU QD 1 31 ASP HA . . 5.110 4.247 3.900 4.631 . 0 0 "[ . 1]" 3
15 1 24 ASN QD 1 26 ALA MB . . 5.550 3.745 2.352 5.313 . 0 0 "[ . 1]" 3
16 1 24 ASN QD 1 28 ILE HB . . 4.150 2.520 1.912 3.530 . 0 0 "[ . 1]" 3
17 1 24 ASN QD 1 28 ILE MG . . 7.100 3.439 2.697 4.252 . 0 0 "[ . 1]" 3
18 1 30 VAL QG 1 31 ASP H . . 6.060 2.818 2.761 2.863 . 0 0 "[ . 1]" 3
stop_
save_
save_distance_constraint_statistics_4
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 4
_Distance_constraint_stats_list.Constraint_count 4
_Distance_constraint_stats_list.Viol_count 20
_Distance_constraint_stats_list.Viol_total 8.801
_Distance_constraint_stats_list.Viol_max 0.052
_Distance_constraint_stats_list.Viol_rms 0.0226
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0220
_Distance_constraint_stats_list.Viol_average_violations_only 0.0440
_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 22 LYS 0.880 0.052 6 0 "[ . 1]"
1 30 VAL 0.880 0.052 6 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 22 LYS H 1 30 VAL O . . 3.500 1.873 1.778 1.989 . 0 0 "[ . 1]" 4
2 1 22 LYS N 1 30 VAL O . . 2.500 2.541 2.537 2.545 0.045 2 0 "[ . 1]" 4
3 1 22 LYS O 1 30 VAL H . . 3.500 1.781 1.759 1.840 . 0 0 "[ . 1]" 4
4 1 22 LYS O 1 30 VAL N . . 2.500 2.547 2.543 2.552 0.052 6 0 "[ . 1]" 4
stop_
save_
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