NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
387870 |
1mtq   |
5585 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1mtq
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 155
_Distance_constraint_stats_list.Viol_count 339
_Distance_constraint_stats_list.Viol_total 511.714
_Distance_constraint_stats_list.Viol_max 0.333
_Distance_constraint_stats_list.Viol_rms 0.0336
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0083
_Distance_constraint_stats_list.Viol_average_violations_only 0.0755
_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 ILE 0.200 0.088 4 0 "[ . 1 . 2]"
1 2 ARG 4.155 0.206 16 0 "[ . 1 . 2]"
1 3 ASP 1.099 0.124 12 0 "[ . 1 . 2]"
1 4 CGU 0.000 0.000 . 0 "[ . 1 . 2]"
1 5 CYS 1.012 0.134 1 0 "[ . 1 . 2]"
1 6 CYS 2.182 0.112 4 0 "[ . 1 . 2]"
1 7 SER 0.872 0.095 12 0 "[ . 1 . 2]"
1 8 ASN 2.148 0.199 8 0 "[ . 1 . 2]"
1 9 PRO 0.368 0.108 13 0 "[ . 1 . 2]"
1 10 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 11 CYS 0.537 0.037 4 0 "[ . 1 . 2]"
1 12 ARG 5.434 0.199 8 0 "[ . 1 . 2]"
1 13 VAL 0.932 0.057 13 0 "[ . 1 . 2]"
1 14 ASN 3.116 0.079 1 0 "[ . 1 . 2]"
1 15 ASN 0.964 0.074 14 0 "[ . 1 . 2]"
1 16 HYP 2.744 0.176 19 0 "[ . 1 . 2]"
1 17 HIS 8.455 0.333 5 0 "[ . 1 . 2]"
1 18 VAL 6.301 0.333 5 0 "[ . 1 . 2]"
1 19 CYS 1.056 0.078 19 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 1 ILE HA 1 2 ARG H 2.250 . 2.700 2.333 2.150 2.788 0.088 4 0 "[ . 1 . 2]" 1
2 1 1 ILE HB 1 1 ILE QG 2.250 . 2.700 2.320 2.182 2.455 . 0 0 "[ . 1 . 2]" 1
3 1 1 ILE HB 1 2 ARG H 3.400 . 5.000 3.919 2.709 4.550 . 0 0 "[ . 1 . 2]" 1
4 1 1 ILE MG 1 2 ARG H 4.165 . 6.530 3.390 2.357 4.349 . 0 0 "[ . 1 . 2]" 1
5 1 1 ILE QG 1 2 ARG H 4.090 . 6.380 3.849 2.383 4.713 . 0 0 "[ . 1 . 2]" 1
6 1 1 ILE MD 1 2 ARG H 4.165 . 6.530 4.583 3.481 5.549 . 0 0 "[ . 1 . 2]" 1
7 1 2 ARG H 1 2 ARG HA 2.250 . 2.700 2.821 2.275 2.906 0.206 16 0 "[ . 1 . 2]" 1
8 1 2 ARG H 1 2 ARG HB2 2.650 . 3.500 3.038 2.351 3.601 0.101 7 0 "[ . 1 . 2]" 1
9 1 2 ARG H 1 2 ARG HB3 2.650 . 3.500 2.982 2.396 3.613 0.113 17 0 "[ . 1 . 2]" 1
10 1 2 ARG H 1 2 ARG QB 2.650 . 3.500 2.610 2.247 3.146 . 0 0 "[ . 1 . 2]" 1
11 1 2 ARG H 1 2 ARG HG2 3.480 . 5.160 3.989 2.045 5.185 0.025 15 0 "[ . 1 . 2]" 1
12 1 2 ARG H 1 2 ARG HG3 3.480 . 5.160 3.965 1.777 5.181 0.023 3 0 "[ . 1 . 2]" 1
13 1 2 ARG HA 1 3 ASP H 2.650 . 3.500 3.088 2.157 3.550 0.050 17 0 "[ . 1 . 2]" 1
14 1 2 ARG HB2 1 3 ASP H 3.400 . 5.000 3.672 2.116 4.611 . 0 0 "[ . 1 . 2]" 1
15 1 2 ARG HB3 1 3 ASP H 3.400 . 5.000 3.448 1.979 4.655 . 0 0 "[ . 1 . 2]" 1
16 1 2 ARG QB 1 3 ASP H 3.400 . 5.000 2.983 1.967 4.012 . 0 0 "[ . 1 . 2]" 1
17 1 2 ARG HG2 1 3 ASP H 3.650 . 5.500 4.183 1.939 5.624 0.124 12 0 "[ . 1 . 2]" 1
18 1 2 ARG HG3 1 3 ASP H 3.650 . 5.500 3.856 2.042 5.029 . 0 0 "[ . 1 . 2]" 1
19 1 3 ASP H 1 3 ASP HB2 2.650 . 3.500 2.949 2.353 3.590 0.090 14 0 "[ . 1 . 2]" 1
20 1 3 ASP H 1 3 ASP HB3 2.650 . 3.500 2.944 2.405 3.595 0.095 16 0 "[ . 1 . 2]" 1
21 1 4 CGU HA 1 6 CYS H 3.400 . 5.000 3.724 2.788 4.752 . 0 0 "[ . 1 . 2]" 1
22 1 5 CYS H 1 5 CYS HB2 2.250 . 2.700 2.455 2.129 2.751 0.051 14 0 "[ . 1 . 2]" 1
23 1 5 CYS H 1 5 CYS HB3 2.250 . 2.700 2.644 2.497 2.834 0.134 1 0 "[ . 1 . 2]" 1
24 1 5 CYS H 1 6 CYS H 2.250 . 2.700 2.491 2.169 2.782 0.082 2 0 "[ . 1 . 2]" 1
25 1 5 CYS H 1 8 ASN HB2 3.510 . 5.220 4.677 4.252 5.183 . 0 0 "[ . 1 . 2]" 1
26 1 5 CYS HA 1 8 ASN QD 3.850 . 5.900 3.993 3.174 5.102 . 0 0 "[ . 1 . 2]" 1
27 1 5 CYS HA 1 11 CYS HB2 3.400 . 5.000 3.001 2.753 3.312 . 0 0 "[ . 1 . 2]" 1
28 1 5 CYS HA 1 11 CYS HB3 3.400 . 5.000 2.554 2.049 3.511 . 0 0 "[ . 1 . 2]" 1
29 1 5 CYS HB3 1 6 CYS H 2.650 . 3.500 2.993 2.632 3.612 0.112 4 0 "[ . 1 . 2]" 1
30 1 6 CYS H 1 6 CYS HB2 2.650 . 3.500 2.326 2.191 2.454 . 0 0 "[ . 1 . 2]" 1
31 1 6 CYS H 1 6 CYS HB3 2.250 . 2.700 2.737 2.703 2.791 0.091 3 0 "[ . 1 . 2]" 1
32 1 6 CYS H 1 7 SER H 2.650 . 3.500 2.685 2.494 3.064 . 0 0 "[ . 1 . 2]" 1
33 1 6 CYS HA 1 6 CYS HB2 2.650 . 3.500 2.584 2.549 2.618 . 0 0 "[ . 1 . 2]" 1
34 1 6 CYS HA 1 12 ARG QB 3.515 . 5.230 4.632 3.835 5.253 0.023 9 0 "[ . 1 . 2]" 1
35 1 6 CYS HA 1 12 ARG QG 3.900 . 6.000 4.825 3.382 5.930 . 0 0 "[ . 1 . 2]" 1
36 1 6 CYS HA 1 19 CYS HB2 3.500 2.500 4.500 3.037 2.454 4.313 0.046 4 0 "[ . 1 . 2]" 1
37 1 6 CYS HB2 1 7 SER H 2.650 . 3.500 3.542 3.475 3.595 0.095 12 0 "[ . 1 . 2]" 1
38 1 7 SER H 1 7 SER QB 3.400 . 5.000 2.472 2.249 2.575 . 0 0 "[ . 1 . 2]" 1
39 1 8 ASN H 1 8 ASN HB2 2.650 . 3.500 2.581 2.267 3.117 . 0 0 "[ . 1 . 2]" 1
40 1 8 ASN H 1 8 ASN HB3 2.650 . 3.500 2.760 2.644 2.953 . 0 0 "[ . 1 . 2]" 1
41 1 8 ASN HA 1 8 ASN HB2 2.650 . 3.500 2.552 2.528 2.575 . 0 0 "[ . 1 . 2]" 1
42 1 8 ASN HA 1 9 PRO HD2 2.250 . 2.700 2.289 1.919 2.595 . 0 0 "[ . 1 . 2]" 1
43 1 8 ASN HA 1 9 PRO HD3 2.250 . 2.700 2.124 1.825 2.524 . 0 0 "[ . 1 . 2]" 1
44 1 8 ASN HA 1 9 PRO QD 2.250 . 2.700 1.858 1.791 1.895 0.009 12 0 "[ . 1 . 2]" 1
45 1 8 ASN HB2 1 9 PRO HD2 3.570 . 5.340 4.432 3.979 4.718 . 0 0 "[ . 1 . 2]" 1
46 1 8 ASN HB2 1 9 PRO HD3 3.570 . 5.340 4.668 4.353 5.029 . 0 0 "[ . 1 . 2]" 1
47 1 8 ASN HB2 1 9 PRO QD 3.400 . 5.000 3.999 3.835 4.088 . 0 0 "[ . 1 . 2]" 1
48 1 8 ASN HB2 1 11 CYS HB3 3.400 . 5.000 3.660 3.293 4.025 . 0 0 "[ . 1 . 2]" 1
49 1 8 ASN HB2 1 12 ARG H 3.400 . 5.000 5.107 5.054 5.199 0.199 8 0 "[ . 1 . 2]" 1
50 1 8 ASN HB3 1 9 PRO QD 3.485 . 5.170 4.109 4.005 4.199 . 0 0 "[ . 1 . 2]" 1
51 1 8 ASN QD 1 11 CYS HB2 3.710 . 5.620 3.715 3.267 4.080 . 0 0 "[ . 1 . 2]" 1
52 1 9 PRO HA 1 12 ARG HB2 2.650 . 3.500 3.337 2.146 3.549 0.049 14 0 "[ . 1 . 2]" 1
53 1 9 PRO HA 1 12 ARG HB3 2.650 . 3.500 2.792 2.460 3.608 0.108 13 0 "[ . 1 . 2]" 1
54 1 9 PRO HA 1 12 ARG HG2 3.650 . 5.500 4.927 3.557 5.534 0.034 10 0 "[ . 1 . 2]" 1
55 1 9 PRO HA 1 12 ARG HG3 3.650 . 5.500 4.954 2.996 5.518 0.018 2 0 "[ . 1 . 2]" 1
56 1 9 PRO HA 1 13 VAL H 3.650 . 5.500 4.150 4.011 4.220 . 0 0 "[ . 1 . 2]" 1
57 1 9 PRO HB3 1 10 ALA H 3.400 . 5.000 3.959 3.841 4.052 . 0 0 "[ . 1 . 2]" 1
58 1 9 PRO QG 1 10 ALA H 3.405 . 5.010 3.025 2.156 3.626 . 0 0 "[ . 1 . 2]" 1
59 1 9 PRO HD2 1 10 ALA H 3.400 . 5.000 2.622 2.227 3.178 . 0 0 "[ . 1 . 2]" 1
60 1 9 PRO HD3 1 10 ALA H 3.400 . 5.000 3.901 3.705 4.137 . 0 0 "[ . 1 . 2]" 1
61 1 9 PRO QD 1 10 ALA H 3.400 . 5.000 2.580 2.210 3.081 . 0 0 "[ . 1 . 2]" 1
62 1 10 ALA H 1 10 ALA MB 3.400 . 5.000 2.139 2.033 2.239 . 0 0 "[ . 1 . 2]" 1
63 1 10 ALA H 1 11 CYS H 2.650 . 3.500 2.729 2.659 2.802 . 0 0 "[ . 1 . 2]" 1
64 1 10 ALA HA 1 13 VAL H 3.620 . 5.440 3.487 3.383 3.720 . 0 0 "[ . 1 . 2]" 1
65 1 10 ALA HA 1 13 VAL HB 3.400 . 5.000 2.913 2.667 3.197 . 0 0 "[ . 1 . 2]" 1
66 1 10 ALA HA 1 13 VAL MG1 3.825 . 5.850 4.247 4.026 4.463 . 0 0 "[ . 1 . 2]" 1
67 1 10 ALA HA 1 13 VAL MG2 3.825 . 5.850 3.151 2.828 3.409 . 0 0 "[ . 1 . 2]" 1
68 1 10 ALA HA 1 13 VAL QG 3.675 . 5.550 3.068 2.787 3.272 . 0 0 "[ . 1 . 2]" 1
69 1 11 CYS H 1 11 CYS HB2 2.650 . 3.500 2.449 2.298 2.598 . 0 0 "[ . 1 . 2]" 1
70 1 11 CYS H 1 11 CYS HB3 2.650 . 3.500 2.665 2.476 2.827 . 0 0 "[ . 1 . 2]" 1
71 1 11 CYS H 1 12 ARG H 2.250 . 2.700 2.639 2.550 2.712 0.012 10 0 "[ . 1 . 2]" 1
72 1 11 CYS HA 1 11 CYS HB2 2.250 . 2.700 2.525 2.433 2.606 . 0 0 "[ . 1 . 2]" 1
73 1 11 CYS HA 1 11 CYS HB3 2.650 . 3.500 3.021 3.005 3.028 . 0 0 "[ . 1 . 2]" 1
74 1 11 CYS HA 1 12 ARG H 2.650 . 3.500 3.526 3.514 3.537 0.037 4 0 "[ . 1 . 2]" 1
75 1 11 CYS HA 1 13 VAL H 3.650 . 5.500 4.337 4.203 4.509 . 0 0 "[ . 1 . 2]" 1
76 1 11 CYS HA 1 14 ASN H 3.400 . 5.000 3.544 3.426 3.746 . 0 0 "[ . 1 . 2]" 1
77 1 11 CYS HA 1 14 ASN HB2 3.400 . 5.000 2.766 2.539 2.939 . 0 0 "[ . 1 . 2]" 1
78 1 11 CYS HB2 1 12 ARG H 3.400 . 5.000 3.742 3.633 3.860 . 0 0 "[ . 1 . 2]" 1
79 1 11 CYS HB3 1 12 ARG H 2.650 . 3.500 2.535 2.439 2.664 . 0 0 "[ . 1 . 2]" 1
80 1 12 ARG H 1 12 ARG HB2 2.650 . 3.500 2.387 2.217 2.621 . 0 0 "[ . 1 . 2]" 1
81 1 12 ARG H 1 12 ARG HB3 2.650 . 3.500 2.672 2.394 3.540 0.040 13 0 "[ . 1 . 2]" 1
82 1 12 ARG H 1 12 ARG HG2 3.400 . 5.000 4.351 2.432 4.571 . 0 0 "[ . 1 . 2]" 1
83 1 12 ARG H 1 12 ARG HG3 3.400 . 5.000 4.377 3.626 4.557 . 0 0 "[ . 1 . 2]" 1
84 1 12 ARG H 1 12 ARG QG 3.400 . 5.000 3.867 2.397 3.978 . 0 0 "[ . 1 . 2]" 1
85 1 12 ARG H 1 12 ARG QD 4.090 . 6.380 4.468 3.780 4.833 . 0 0 "[ . 1 . 2]" 1
86 1 12 ARG H 1 13 VAL H 2.650 . 3.500 2.756 2.656 2.831 . 0 0 "[ . 1 . 2]" 1
87 1 12 ARG HA 1 12 ARG HG2 3.400 . 5.000 2.920 2.429 3.861 . 0 0 "[ . 1 . 2]" 1
88 1 12 ARG HA 1 12 ARG HG3 3.400 . 5.000 2.895 2.328 3.702 . 0 0 "[ . 1 . 2]" 1
89 1 12 ARG HA 1 12 ARG QG 3.400 . 5.000 2.480 2.272 3.055 . 0 0 "[ . 1 . 2]" 1
90 1 12 ARG HA 1 12 ARG QD 4.090 . 6.380 3.632 1.989 4.240 . 0 0 "[ . 1 . 2]" 1
91 1 12 ARG HA 1 15 ASN QB 3.435 . 5.070 4.312 3.913 5.144 0.074 14 0 "[ . 1 . 2]" 1
92 1 12 ARG HA 1 16 HYP HA 2.650 . 3.500 3.612 3.547 3.676 0.176 19 0 "[ . 1 . 2]" 1
93 1 12 ARG HB2 1 13 VAL H 3.400 . 5.000 3.776 2.723 3.964 . 0 0 "[ . 1 . 2]" 1
94 1 12 ARG HB3 1 13 VAL H 3.400 . 5.000 2.676 2.464 3.474 . 0 0 "[ . 1 . 2]" 1
95 1 12 ARG QB 1 13 VAL H 2.650 . 3.500 2.591 2.433 2.679 . 0 0 "[ . 1 . 2]" 1
96 1 12 ARG HG2 1 13 VAL H 3.650 . 5.500 4.229 3.814 4.946 . 0 0 "[ . 1 . 2]" 1
97 1 12 ARG HG3 1 13 VAL H 3.650 . 5.500 4.843 3.466 5.063 . 0 0 "[ . 1 . 2]" 1
98 1 13 VAL H 1 13 VAL HB 2.250 . 2.700 2.466 2.417 2.512 . 0 0 "[ . 1 . 2]" 1
99 1 13 VAL H 1 13 VAL MG1 3.400 . 5.000 3.771 3.758 3.776 . 0 0 "[ . 1 . 2]" 1
100 1 13 VAL H 1 13 VAL MG2 3.400 . 5.000 2.353 2.253 2.531 . 0 0 "[ . 1 . 2]" 1
101 1 13 VAL H 1 13 VAL QG 3.400 . 5.000 2.330 2.236 2.494 . 0 0 "[ . 1 . 2]" 1
102 1 13 VAL H 1 14 ASN H 3.400 . 5.000 2.643 2.557 2.743 . 0 0 "[ . 1 . 2]" 1
103 1 13 VAL HA 1 13 VAL HB 2.650 . 3.500 3.022 3.019 3.024 . 0 0 "[ . 1 . 2]" 1
104 1 13 VAL HA 1 14 ASN H 2.650 . 3.500 3.547 3.531 3.557 0.057 13 0 "[ . 1 . 2]" 1
105 1 13 VAL HB 1 14 ASN H 2.650 . 3.500 2.542 2.453 2.661 . 0 0 "[ . 1 . 2]" 1
106 1 13 VAL MG1 1 14 ASN H 3.870 . 5.940 3.278 3.187 3.445 . 0 0 "[ . 1 . 2]" 1
107 1 13 VAL MG2 1 14 ASN H 3.870 . 5.940 3.878 3.826 3.941 . 0 0 "[ . 1 . 2]" 1
108 1 13 VAL QG 1 14 ASN H 3.695 . 5.590 3.111 3.054 3.229 . 0 0 "[ . 1 . 2]" 1
109 1 14 ASN H 1 14 ASN HB2 2.650 . 3.500 2.363 2.311 2.424 . 0 0 "[ . 1 . 2]" 1
110 1 14 ASN H 1 14 ASN HB3 2.650 . 3.500 3.569 3.558 3.579 0.079 1 0 "[ . 1 . 2]" 1
111 1 14 ASN HA 1 14 ASN HB3 2.650 . 3.500 2.539 2.496 2.580 . 0 0 "[ . 1 . 2]" 1
112 1 14 ASN HA 1 15 ASN H 2.650 . 3.500 3.540 3.529 3.554 0.054 20 0 "[ . 1 . 2]" 1
113 1 14 ASN HB2 1 15 ASN H 3.400 . 5.000 2.472 2.295 2.567 . 0 0 "[ . 1 . 2]" 1
114 1 14 ASN HB3 1 15 ASN H 2.650 . 3.500 3.357 3.233 3.496 . 0 0 "[ . 1 . 2]" 1
115 1 15 ASN H 1 15 ASN HB2 3.400 . 5.000 2.680 2.537 3.682 . 0 0 "[ . 1 . 2]" 1
116 1 15 ASN H 1 15 ASN HB3 3.400 . 5.000 3.745 3.465 3.792 . 0 0 "[ . 1 . 2]" 1
117 1 15 ASN H 1 15 ASN QB 3.400 . 5.000 2.609 2.496 3.174 . 0 0 "[ . 1 . 2]" 1
118 1 15 ASN H 1 18 VAL MG1 4.165 . 6.530 6.064 5.654 6.291 . 0 0 "[ . 1 . 2]" 1
119 1 15 ASN H 1 18 VAL MG2 4.165 . 6.530 4.374 4.105 4.783 . 0 0 "[ . 1 . 2]" 1
120 1 15 ASN HA 1 15 ASN HB2 2.650 . 3.500 3.005 2.632 3.031 . 0 0 "[ . 1 . 2]" 1
121 1 15 ASN HA 1 15 ASN HB3 2.650 . 3.500 2.484 2.307 2.602 . 0 0 "[ . 1 . 2]" 1
122 1 15 ASN HB2 1 18 VAL MG1 3.915 . 6.030 4.090 3.392 4.511 . 0 0 "[ . 1 . 2]" 1
123 1 15 ASN HB2 1 18 VAL MG2 3.915 . 6.030 2.505 1.893 3.256 . 0 0 "[ . 1 . 2]" 1
124 1 15 ASN HB3 1 18 VAL MG1 3.915 . 6.030 4.030 2.791 5.200 . 0 0 "[ . 1 . 2]" 1
125 1 15 ASN HB3 1 18 VAL MG2 3.915 . 6.030 1.986 1.789 3.358 0.011 6 0 "[ . 1 . 2]" 1
126 1 15 ASN QB 1 18 VAL QG 3.625 . 5.450 1.842 1.764 1.964 0.036 6 0 "[ . 1 . 2]" 1
127 1 15 ASN HB2 1 18 VAL HB 0.000 . 5.000 3.984 2.962 4.610 . 0 0 "[ . 1 . 2]" 1
128 1 16 HYP HA 1 18 VAL H 3.400 . 5.000 3.536 3.220 3.781 . 0 0 "[ . 1 . 2]" 1
129 1 16 HYP HA 1 19 CYS H 3.590 . 5.380 5.374 5.101 5.452 0.072 9 0 "[ . 1 . 2]" 1
130 1 17 HIS H 1 17 HIS HA 2.650 . 3.500 2.248 2.243 2.254 . 0 0 "[ . 1 . 2]" 1
131 1 17 HIS H 1 17 HIS HB2 2.650 . 3.500 3.055 2.975 3.152 . 0 0 "[ . 1 . 2]" 1
132 1 17 HIS H 1 17 HIS HB3 2.650 . 3.500 3.622 3.572 3.674 0.174 18 0 "[ . 1 . 2]" 1
133 1 17 HIS H 1 17 HIS QB 2.650 . 3.500 2.901 2.852 2.958 . 0 0 "[ . 1 . 2]" 1
134 1 17 HIS H 1 18 VAL H 2.650 . 3.500 2.669 2.602 2.746 . 0 0 "[ . 1 . 2]" 1
135 1 17 HIS H 1 18 VAL MG1 4.165 . 6.530 5.815 5.635 5.890 . 0 0 "[ . 1 . 2]" 1
136 1 17 HIS H 1 18 VAL MG2 4.165 . 6.530 4.432 4.070 4.801 . 0 0 "[ . 1 . 2]" 1
137 1 17 HIS HA 1 18 VAL H 2.650 . 3.500 2.828 2.637 3.054 . 0 0 "[ . 1 . 2]" 1
138 1 17 HIS HA 1 18 VAL MG1 3.575 . 5.350 5.651 5.607 5.683 0.333 5 0 "[ . 1 . 2]" 1
139 1 17 HIS HA 1 18 VAL MG2 3.575 . 5.350 4.867 4.455 5.179 . 0 0 "[ . 1 . 2]" 1
140 1 17 HIS HA 1 18 VAL QG 3.410 . 5.020 4.591 4.303 4.785 . 0 0 "[ . 1 . 2]" 1
141 1 17 HIS HA 1 19 CYS H 3.400 . 5.000 3.740 3.517 3.986 . 0 0 "[ . 1 . 2]" 1
142 1 17 HIS HB2 1 18 VAL H 3.400 . 5.000 4.543 4.487 4.587 . 0 0 "[ . 1 . 2]" 1
143 1 17 HIS HB3 1 18 VAL H 3.400 . 5.000 4.131 3.879 4.276 . 0 0 "[ . 1 . 2]" 1
144 1 17 HIS QB 1 18 VAL H 3.400 . 5.000 3.832 3.660 3.931 . 0 0 "[ . 1 . 2]" 1
145 1 18 VAL H 1 18 VAL HB 2.650 . 3.500 2.315 2.185 2.493 . 0 0 "[ . 1 . 2]" 1
146 1 18 VAL H 1 18 VAL MG1 3.400 . 5.000 3.658 3.566 3.753 . 0 0 "[ . 1 . 2]" 1
147 1 18 VAL H 1 18 VAL MG2 3.400 . 5.000 2.778 2.637 2.943 . 0 0 "[ . 1 . 2]" 1
148 1 18 VAL H 1 18 VAL QG 3.400 . 5.000 2.696 2.581 2.812 . 0 0 "[ . 1 . 2]" 1
149 1 18 VAL H 1 19 CYS H 2.650 . 3.500 2.279 2.070 2.506 . 0 0 "[ . 1 . 2]" 1
150 1 18 VAL HA 1 19 CYS H 2.650 . 3.500 3.508 3.478 3.527 0.027 11 0 "[ . 1 . 2]" 1
151 1 18 VAL HB 1 19 CYS H 0.000 . 5.000 2.655 2.419 2.928 . 0 0 "[ . 1 . 2]" 1
152 1 18 VAL MG1 1 19 CYS H 3.945 . 6.090 3.105 2.850 3.323 . 0 0 "[ . 1 . 2]" 1
153 1 18 VAL MG2 1 19 CYS H 3.945 . 6.090 3.972 3.835 4.148 . 0 0 "[ . 1 . 2]" 1
154 1 19 CYS H 1 19 CYS HB2 2.650 . 3.500 2.984 2.670 3.578 0.078 19 0 "[ . 1 . 2]" 1
155 1 19 CYS H 1 19 CYS HB3 2.650 . 3.500 2.546 2.165 2.881 . 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 2
_Distance_constraint_stats_list.Viol_count 19
_Distance_constraint_stats_list.Viol_total 10.621
_Distance_constraint_stats_list.Viol_max 0.057
_Distance_constraint_stats_list.Viol_rms 0.0181
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0133
_Distance_constraint_stats_list.Viol_average_violations_only 0.0280
_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 9 PRO 0.531 0.057 15 0 "[ . 1 . 2]"
1 13 VAL 0.531 0.057 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 9 PRO O 1 13 VAL N 2.400 . 3.000 2.911 2.838 2.966 . 0 0 "[ . 1 . 2]" 2
2 1 9 PRO O 1 13 VAL H 1.900 . 2.000 2.025 1.963 2.057 0.057 15 0 "[ . 1 . 2]" 2
stop_
save_
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