NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
617730 |
5uzz   |
30258 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_5uzz
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 30
_Distance_constraint_stats_list.Viol_count 6
_Distance_constraint_stats_list.Viol_total 11.240
_Distance_constraint_stats_list.Viol_max 0.287
_Distance_constraint_stats_list.Viol_rms 0.0273
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0037
_Distance_constraint_stats_list.Viol_average_violations_only 0.1873
_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
2 1 ARG 0.000 0.000 . 0 "[ . 1]"
2 2 VAL 0.000 0.000 . 0 "[ . 1]"
2 3 ARG 0.000 0.000 . 0 "[ . 1]"
2 4 THR 0.000 0.000 . 0 "[ . 1]"
2 5 ARG 0.000 0.000 . 0 "[ . 1]"
2 7 LYS 1.124 0.287 10 0 "[ . 1]"
2 8 ARG 1.124 0.287 10 0 "[ . 1]"
2 9 ARG 0.000 0.000 . 0 "[ . 1]"
2 10 ILE 0.000 0.000 . 0 "[ . 1]"
2 11 ARG 0.000 0.000 . 0 "[ . 1]"
2 12 ARG 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 2 1 ARG HA 2 2 VAL H 2.500 . 3.200 2.217 2.161 2.283 . 0 0 "[ . 1]" 1
2 2 2 VAL HA 2 3 ARG H 2.500 . 3.200 2.185 2.142 2.252 . 0 0 "[ . 1]" 1
3 2 3 ARG HA 2 4 THR H 2.500 . 3.200 2.284 2.145 2.312 . 0 0 "[ . 1]" 1
4 2 4 THR HA 2 5 ARG H 2.500 . 3.200 2.176 2.139 2.281 . 0 0 "[ . 1]" 1
5 2 8 ARG HA 2 9 ARG H 2.500 . 3.200 2.163 2.119 2.251 . 0 0 "[ . 1]" 1
6 2 9 ARG HA 2 10 ILE H 2.500 . 3.200 2.150 2.112 2.202 . 0 0 "[ . 1]" 1
7 2 10 ILE HA 2 11 ARG H 2.500 . 3.200 2.149 2.118 2.217 . 0 0 "[ . 1]" 1
8 2 11 ARG HA 2 12 ARG H 2.500 . 3.200 2.161 2.137 2.222 . 0 0 "[ . 1]" 1
9 2 2 VAL H 2 2 VAL HA 3.500 2.300 4.700 2.957 2.942 2.968 . 0 0 "[ . 1]" 1
10 2 3 ARG H 2 3 ARG HA 3.500 2.300 4.700 2.909 2.892 2.940 . 0 0 "[ . 1]" 1
11 2 4 THR H 2 4 THR HA 3.500 2.300 4.700 2.953 2.944 2.965 . 0 0 "[ . 1]" 1
12 2 5 ARG H 2 5 ARG HA 3.500 2.300 4.700 2.945 2.923 2.969 . 0 0 "[ . 1]" 1
13 2 7 LYS HA 2 8 ARG H 3.500 2.300 4.700 2.789 2.726 2.838 . 0 0 "[ . 1]" 1
14 2 9 ARG H 2 9 ARG HA 3.500 2.300 4.700 2.888 2.856 2.930 . 0 0 "[ . 1]" 1
15 2 10 ILE H 2 10 ILE HA 3.500 2.300 4.700 2.952 2.938 2.963 . 0 0 "[ . 1]" 1
16 2 11 ARG H 2 11 ARG HA 3.500 2.300 4.700 2.930 2.924 2.932 . 0 0 "[ . 1]" 1
17 2 12 ARG H 2 12 ARG HA 3.500 2.300 4.700 2.953 2.941 2.964 . 0 0 "[ . 1]" 1
18 2 2 VAL H 2 3 ARG H 4.500 2.900 6.100 3.995 3.888 4.126 . 0 0 "[ . 1]" 1
19 2 3 ARG H 2 4 THR H 4.500 2.900 6.100 4.585 4.541 4.603 . 0 0 "[ . 1]" 1
20 2 4 THR H 2 5 ARG H 4.500 2.900 6.100 4.106 3.733 4.316 . 0 0 "[ . 1]" 1
21 2 7 LYS H 2 8 ARG H 4.500 2.900 6.100 2.810 2.613 2.990 0.287 10 0 "[ . 1]" 1
22 2 8 ARG H 2 9 ARG H 4.500 2.900 6.100 4.239 3.993 4.348 . 0 0 "[ . 1]" 1
23 2 9 ARG H 2 10 ILE H 4.500 2.900 6.100 4.484 4.371 4.593 . 0 0 "[ . 1]" 1
24 2 10 ILE H 2 11 ARG H 4.500 2.900 6.100 4.153 3.966 4.339 . 0 0 "[ . 1]" 1
25 2 11 ARG H 2 12 ARG H 4.500 2.900 6.100 4.319 4.141 4.429 . 0 0 "[ . 1]" 1
26 2 2 VAL HA 2 12 ARG H 3.500 2.300 4.700 2.756 2.377 3.093 . 0 0 "[ . 1]" 1
27 2 3 ARG H 2 11 ARG HA 3.500 2.300 4.700 3.657 2.946 4.122 . 0 0 "[ . 1]" 1
28 2 4 THR HA 2 10 ILE H 3.500 2.300 4.700 2.880 2.527 3.394 . 0 0 "[ . 1]" 1
29 2 3 ARG H 2 10 ILE H 3.500 2.300 4.700 3.792 3.169 4.177 . 0 0 "[ . 1]" 1
30 2 5 ARG H 2 8 ARG H 3.500 2.300 4.700 3.033 2.560 3.370 . 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 199
_Distance_constraint_stats_list.Viol_count 386
_Distance_constraint_stats_list.Viol_total 496.572
_Distance_constraint_stats_list.Viol_max 0.608
_Distance_constraint_stats_list.Viol_rms 0.0725
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0250
_Distance_constraint_stats_list.Viol_average_violations_only 0.1286
_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
2 1 ARG 4.762 0.303 3 0 "[ . 1]"
2 2 VAL 3.963 0.386 6 0 "[ . 1]"
2 3 ARG 6.774 0.351 7 0 "[ . 1]"
2 4 THR 5.963 0.608 8 2 "[ - + 1]"
2 5 ARG 4.643 0.351 7 0 "[ . 1]"
2 6 GLY 10.433 0.539 10 3 "[- *. +]"
2 7 LYS 13.174 0.608 8 2 "[ - + 1]"
2 8 ARG 0.691 0.150 6 0 "[ . 1]"
2 9 ARG 3.883 0.261 9 0 "[ . 1]"
2 10 ILE 9.696 0.297 9 0 "[ . 1]"
2 11 ARG 2.122 0.356 2 0 "[ . 1]"
2 12 ARG 0.957 0.257 5 0 "[ . 1]"
2 13 DPR 0.120 0.016 3 0 "[ . 1]"
2 14 PRO 1.739 0.303 3 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 2 1 ARG HA 2 1 ARG QB 3.500 2.300 4.700 2.177 2.164 2.202 0.136 5 0 "[ . 1]" 2
2 2 1 ARG HA 2 1 ARG QG 3.500 2.300 4.700 3.327 3.175 3.440 . 0 0 "[ . 1]" 2
3 2 1 ARG HA 2 1 ARG QD 4.500 2.900 6.100 4.062 3.262 4.593 . 0 0 "[ . 1]" 2
4 2 1 ARG HA 2 2 VAL MG1 4.500 2.900 6.100 3.807 3.181 5.389 . 0 0 "[ . 1]" 2
5 2 1 ARG QB 2 3 ARG QB 4.500 2.900 6.100 5.348 5.197 5.579 . 0 0 "[ . 1]" 2
6 2 1 ARG QB 2 3 ARG QG 3.500 2.300 4.700 4.050 3.662 4.565 . 0 0 "[ . 1]" 2
7 2 1 ARG QB 2 2 VAL MG2 4.500 2.900 6.100 5.325 4.427 5.743 . 0 0 "[ . 1]" 2
8 2 1 ARG QG 2 3 ARG QB 3.500 2.300 4.700 4.066 3.307 4.848 0.148 7 0 "[ . 1]" 2
9 2 1 ARG QG 2 3 ARG HG3 3.500 2.300 4.700 3.745 2.302 4.759 0.059 7 0 "[ . 1]" 2
10 2 1 ARG QG 2 3 ARG HG2 3.500 2.300 4.700 3.996 2.366 4.796 0.096 6 0 "[ . 1]" 2
11 2 1 ARG QG 2 12 ARG QG 4.500 2.900 6.100 3.610 2.888 4.487 0.012 3 0 "[ . 1]" 2
12 2 1 ARG QG 2 12 ARG QD 3.500 2.300 4.700 3.853 2.513 4.770 0.070 1 0 "[ . 1]" 2
13 2 1 ARG QD 2 3 ARG QB 4.500 3.300 5.700 3.768 3.013 4.582 0.287 5 0 "[ . 1]" 2
14 2 1 ARG QD 2 3 ARG HG3 3.500 2.300 4.700 2.969 2.150 3.969 0.150 3 0 "[ . 1]" 2
15 2 1 ARG QD 2 3 ARG HG2 3.500 2.300 4.700 3.147 2.352 4.097 . 0 0 "[ . 1]" 2
16 2 1 ARG QD 2 3 ARG QD 3.500 2.300 4.700 3.902 2.900 4.779 0.079 2 0 "[ . 1]" 2
17 2 1 ARG QD 2 12 ARG QD 3.500 2.300 4.700 4.049 3.355 4.957 0.257 5 0 "[ . 1]" 2
18 2 1 ARG QB 2 2 VAL H 3.500 2.300 4.700 2.933 2.587 3.556 . 0 0 "[ . 1]" 2
19 2 1 ARG HG3 2 2 VAL H 4.500 2.900 6.100 3.685 3.168 4.257 . 0 0 "[ . 1]" 2
20 2 1 ARG HG2 2 2 VAL H 4.500 2.900 6.100 4.579 4.088 4.950 . 0 0 "[ . 1]" 2
21 2 1 ARG QD 2 2 VAL H 4.500 2.900 6.100 3.923 2.659 5.162 0.241 3 0 "[ . 1]" 2
22 2 2 VAL H 2 2 VAL HB 3.500 2.300 4.700 3.243 2.405 3.695 . 0 0 "[ . 1]" 2
23 2 2 VAL H 2 2 VAL MG1 3.500 2.300 4.700 2.491 1.914 3.895 0.386 6 0 "[ . 1]" 2
24 2 2 VAL H 2 2 VAL MG2 3.500 2.300 4.700 3.360 2.027 3.852 0.273 3 0 "[ . 1]" 2
25 2 2 VAL HA 2 11 ARG HA 2.500 . 3.200 2.495 2.269 2.767 . 0 0 "[ . 1]" 2
26 2 2 VAL HA 2 2 VAL HB 3.500 2.300 4.700 2.505 2.317 3.013 . 0 0 "[ . 1]" 2
27 2 2 VAL HB 2 3 ARG H 3.500 2.300 4.700 4.330 3.991 4.551 . 0 0 "[ . 1]" 2
28 2 2 VAL MG1 2 3 ARG H 4.500 2.900 6.100 4.047 3.251 4.327 . 0 0 "[ . 1]" 2
29 2 2 VAL MG2 2 3 ARG H 4.500 2.900 6.100 3.467 3.026 4.371 . 0 0 "[ . 1]" 2
30 2 3 ARG H 2 3 ARG QB 3.500 . 5.100 2.201 2.097 2.289 . 0 0 "[ . 1]" 2
31 2 3 ARG H 2 3 ARG HG3 4.500 2.900 6.100 3.663 2.832 4.376 0.068 1 0 "[ . 1]" 2
32 2 3 ARG H 2 3 ARG HG2 4.500 2.900 6.100 3.584 3.082 4.279 . 0 0 "[ . 1]" 2
33 2 1 ARG QD 2 3 ARG HA 4.500 2.900 6.100 4.426 2.796 5.359 0.104 3 0 "[ . 1]" 2
34 2 2 VAL MG1 2 3 ARG HA 4.500 2.900 6.100 4.497 3.945 5.643 . 0 0 "[ . 1]" 2
35 2 2 VAL MG2 2 3 ARG HA 4.500 2.900 6.100 4.281 3.679 5.611 . 0 0 "[ . 1]" 2
36 2 3 ARG HA 2 3 ARG QB 3.500 2.300 4.700 2.494 2.432 2.549 . 0 0 "[ . 1]" 2
37 2 3 ARG HA 2 3 ARG HG2 3.500 2.300 4.700 2.315 2.227 2.476 0.073 1 0 "[ . 1]" 2
38 2 3 ARG HA 2 3 ARG HG3 3.500 2.300 4.700 3.293 2.742 3.585 . 0 0 "[ . 1]" 2
39 2 3 ARG HA 2 3 ARG QD 3.500 2.300 4.700 3.257 2.242 4.058 0.058 10 0 "[ . 1]" 2
40 2 3 ARG HA 2 4 THR MG 4.500 2.900 6.100 3.573 3.050 4.002 . 0 0 "[ . 1]" 2
41 2 3 ARG HA 2 9 ARG QG 4.500 2.900 6.100 5.951 5.504 6.322 0.222 9 0 "[ . 1]" 2
42 2 3 ARG HA 2 9 ARG QD 4.500 2.900 6.100 6.118 5.727 6.287 0.187 7 0 "[ . 1]" 2
43 2 3 ARG HA 2 10 ILE HG13 4.500 2.900 6.100 5.338 4.542 6.049 . 0 0 "[ . 1]" 2
44 2 3 ARG HA 2 10 ILE HG12 4.500 2.900 6.100 5.702 5.029 6.397 0.297 9 0 "[ . 1]" 2
45 2 3 ARG HA 2 10 ILE MG 4.500 2.900 6.100 5.331 4.499 5.954 . 0 0 "[ . 1]" 2
46 2 3 ARG HA 2 10 ILE MD 4.500 2.900 6.100 5.778 4.325 6.338 0.238 4 0 "[ . 1]" 2
47 2 3 ARG QB 2 3 ARG QD 3.500 2.300 4.700 2.379 2.119 2.716 0.181 4 0 "[ . 1]" 2
48 2 3 ARG QB 2 5 ARG QG 4.500 3.300 5.700 3.711 2.949 5.145 0.351 7 0 "[ . 1]" 2
49 2 3 ARG QB 2 5 ARG QD 4.500 3.300 5.700 4.698 3.312 5.432 . 0 0 "[ . 1]" 2
50 2 3 ARG QB 2 10 ILE QG 4.500 2.900 6.100 3.029 2.780 3.250 0.120 8 0 "[ . 1]" 2
51 2 3 ARG QG 2 10 ILE HB 3.500 2.300 4.700 4.124 3.995 4.226 . 0 0 "[ . 1]" 2
52 2 3 ARG QD 2 5 ARG QD 4.500 2.900 6.100 5.115 3.452 6.238 0.138 10 0 "[ . 1]" 2
53 2 3 ARG QD 2 10 ILE QG 4.500 2.900 6.100 4.902 4.326 5.330 . 0 0 "[ . 1]" 2
54 2 3 ARG QD 2 10 ILE MD 4.500 2.900 6.100 5.347 3.878 6.369 0.269 5 0 "[ . 1]" 2
55 2 3 ARG QB 2 4 THR H 3.500 2.300 4.700 2.756 2.615 3.107 . 0 0 "[ . 1]" 2
56 2 3 ARG HG3 2 4 THR H 4.500 2.900 6.100 4.671 4.281 5.178 . 0 0 "[ . 1]" 2
57 2 3 ARG HG2 2 4 THR H 4.500 2.900 6.100 3.848 2.903 4.310 . 0 0 "[ . 1]" 2
58 2 4 THR H 2 4 THR HB 4.500 2.900 6.100 3.375 2.988 3.829 . 0 0 "[ . 1]" 2
59 2 4 THR H 2 4 THR MG 3.500 2.300 4.700 2.333 1.997 3.129 0.303 1 0 "[ . 1]" 2
60 2 4 THR HA 2 4 THR HB 3.500 2.300 4.700 2.454 2.281 2.581 0.019 1 0 "[ . 1]" 2
61 2 4 THR HA 2 4 THR MG 2.500 . 3.200 2.874 2.265 3.192 . 0 0 "[ . 1]" 2
62 2 4 THR HA 2 5 ARG QB 4.500 2.900 6.100 4.282 4.065 4.639 . 0 0 "[ . 1]" 2
63 2 4 THR HA 2 5 ARG QG 4.500 2.900 6.100 4.478 3.657 5.594 . 0 0 "[ . 1]" 2
64 2 4 THR HA 2 5 ARG QD 4.500 2.900 6.100 5.752 4.148 6.266 0.166 3 0 "[ . 1]" 2
65 2 4 THR HB 2 9 ARG QB 4.500 2.900 6.100 5.254 4.539 6.032 . 0 0 "[ . 1]" 2
66 2 4 THR HB 2 9 ARG QG 4.500 2.900 6.100 5.055 4.122 5.892 . 0 0 "[ . 1]" 2
67 2 4 THR HB 2 9 ARG QD 4.500 2.900 6.100 4.266 3.268 5.831 . 0 0 "[ . 1]" 2
68 2 4 THR MG 2 9 ARG QG 4.500 3.300 5.700 4.929 3.325 5.791 0.091 6 0 "[ . 1]" 2
69 2 5 ARG HA 2 5 ARG QB 3.500 2.300 4.700 2.451 2.290 2.529 0.010 7 0 "[ . 1]" 2
70 2 5 ARG HA 2 5 ARG QG 3.500 2.300 4.700 2.341 2.151 3.060 0.149 10 0 "[ . 1]" 2
71 2 5 ARG HA 2 5 ARG QD 3.500 2.300 4.700 3.397 2.197 4.056 0.103 7 0 "[ . 1]" 2
72 2 5 ARG HA 2 8 ARG QD 4.500 2.900 6.100 6.091 5.817 6.250 0.150 6 0 "[ . 1]" 2
73 2 5 ARG QB 2 5 ARG QD 2.500 . 3.200 2.222 2.099 2.372 . 0 0 "[ . 1]" 2
74 2 5 ARG QB 2 8 ARG QG 4.500 2.900 6.100 4.366 3.706 4.797 . 0 0 "[ . 1]" 2
75 2 3 ARG QG 2 5 ARG QG 4.500 2.900 6.100 5.216 4.307 6.125 0.025 10 0 "[ . 1]" 2
76 2 5 ARG QD 2 5 ARG QG 3.500 2.300 4.700 2.064 2.022 2.112 0.278 1 0 "[ . 1]" 2
77 2 6 GLY H 2 7 LYS HA 4.500 2.900 6.100 5.482 5.337 5.594 . 0 0 "[ . 1]" 2
78 2 6 GLY H 2 6 GLY HA3 4.500 2.900 6.100 2.722 2.694 2.769 0.206 7 0 "[ . 1]" 2
79 2 6 GLY H 2 6 GLY HA2 4.500 2.900 6.100 2.400 2.361 2.419 0.539 10 3 "[- *. +]" 2
80 2 7 LYS H 2 7 LYS QB 4.500 2.900 6.100 3.073 2.857 3.434 0.043 6 0 "[ . 1]" 2
81 2 6 GLY HA3 2 7 LYS H 4.500 2.900 6.100 3.244 2.400 3.604 0.500 10 0 "[ . 1]" 2
82 2 6 GLY HA2 2 7 LYS H 4.500 2.900 6.100 2.882 2.457 3.595 0.443 7 0 "[ . 1]" 2
83 2 4 THR MG 2 7 LYS HA 3.500 2.300 4.700 5.065 4.815 5.308 0.608 8 2 "[ - + 1]" 2
84 2 7 LYS HA 2 7 LYS QB 3.500 2.300 4.700 2.261 2.185 2.454 0.115 7 0 "[ . 1]" 2
85 2 7 LYS HA 2 7 LYS QG 3.500 2.300 4.700 3.027 2.282 3.342 0.018 5 0 "[ . 1]" 2
86 2 7 LYS HA 2 7 LYS HD3 3.500 2.300 4.700 4.273 2.229 4.660 0.071 1 0 "[ . 1]" 2
87 2 7 LYS HA 2 7 LYS HD2 4.500 2.900 6.100 4.664 2.769 5.510 0.131 1 0 "[ . 1]" 2
88 2 7 LYS HA 2 7 LYS QE 4.500 2.900 6.100 4.934 4.187 5.659 . 0 0 "[ . 1]" 2
89 2 7 LYS QB 2 7 LYS QG 3.500 2.300 4.700 2.101 2.030 2.121 0.270 1 0 "[ . 1]" 2
90 2 7 LYS QB 2 7 LYS HD3 3.500 2.300 4.700 2.316 2.201 3.026 0.099 7 0 "[ . 1]" 2
91 2 7 LYS QB 2 7 LYS HD2 4.500 2.900 6.100 2.891 2.492 3.298 0.408 1 0 "[ . 1]" 2
92 2 7 LYS QB 2 7 LYS QE 4.500 2.900 6.100 3.366 2.903 3.726 . 0 0 "[ . 1]" 2
93 2 7 LYS HD3 2 7 LYS QG 3.500 2.300 4.700 2.490 2.343 2.563 . 0 0 "[ . 1]" 2
94 2 7 LYS HD2 2 7 LYS QG 2.500 2.300 3.200 2.242 2.182 2.401 0.118 7 0 "[ . 1]" 2
95 2 7 LYS QE 2 7 LYS QG 2.500 . 3.200 2.249 2.110 2.423 . 0 0 "[ . 1]" 2
96 2 7 LYS HD3 2 7 LYS QE 2.500 . 3.200 2.336 2.190 2.455 . 0 0 "[ . 1]" 2
97 2 7 LYS HD2 2 7 LYS QE 3.500 2.300 4.700 2.290 2.189 2.448 0.111 1 0 "[ . 1]" 2
98 2 7 LYS QB 2 8 ARG H 4.500 2.900 6.100 3.983 3.864 4.059 . 0 0 "[ . 1]" 2
99 2 7 LYS QG 2 8 ARG H 4.500 2.900 6.100 4.104 3.718 4.765 . 0 0 "[ . 1]" 2
100 2 6 GLY HA3 2 8 ARG H 4.500 2.900 6.100 4.391 4.184 4.567 . 0 0 "[ . 1]" 2
101 2 6 GLY HA2 2 8 ARG H 4.500 2.900 6.100 4.602 4.281 4.958 . 0 0 "[ . 1]" 2
102 2 8 ARG H 2 8 ARG QB 3.500 2.300 4.700 2.657 2.613 2.732 . 0 0 "[ . 1]" 2
103 2 8 ARG H 2 8 ARG QD 4.500 2.900 6.100 4.768 4.419 5.026 . 0 0 "[ . 1]" 2
104 2 8 ARG H 2 8 ARG HG3 4.500 2.900 6.100 4.331 2.906 4.809 . 0 0 "[ . 1]" 2
105 2 8 ARG H 2 8 ARG HG2 4.500 2.900 6.100 4.477 3.833 4.679 . 0 0 "[ . 1]" 2
106 2 7 LYS QB 2 8 ARG HA 4.500 2.900 6.100 4.482 4.313 4.646 . 0 0 "[ . 1]" 2
107 2 7 LYS QG 2 8 ARG HA 4.500 2.900 6.100 4.881 3.994 5.975 . 0 0 "[ . 1]" 2
108 2 8 ARG HA 2 8 ARG QB 3.500 2.300 4.700 2.444 2.330 2.498 . 0 0 "[ . 1]" 2
109 2 8 ARG HA 2 8 ARG QG 3.500 . 5.100 2.269 2.196 2.396 . 0 0 "[ . 1]" 2
110 2 8 ARG HA 2 8 ARG QD 4.500 2.900 6.100 3.981 3.881 4.169 . 0 0 "[ . 1]" 2
111 2 7 LYS QB 2 8 ARG QB 4.500 2.900 6.100 4.709 4.288 4.988 . 0 0 "[ . 1]" 2
112 2 8 ARG QD 2 10 ILE MG 4.500 2.900 6.100 5.274 4.332 6.017 . 0 0 "[ . 1]" 2
113 2 8 ARG QD 2 10 ILE MD 4.500 2.900 6.100 3.360 2.852 4.320 0.048 7 0 "[ . 1]" 2
114 2 8 ARG QB 2 9 ARG H 4.500 2.900 6.100 3.556 3.080 3.862 . 0 0 "[ . 1]" 2
115 2 8 ARG QD 2 9 ARG H 4.500 2.900 6.100 4.784 4.254 5.503 . 0 0 "[ . 1]" 2
116 2 9 ARG H 2 9 ARG QB 3.500 2.300 4.700 2.246 2.171 2.334 0.129 2 0 "[ . 1]" 2
117 2 9 ARG H 2 9 ARG QD 4.500 2.900 6.100 4.261 3.945 4.919 . 0 0 "[ . 1]" 2
118 2 9 ARG H 2 9 ARG HG3 4.500 2.900 6.100 4.444 4.394 4.548 . 0 0 "[ . 1]" 2
119 2 9 ARG H 2 9 ARG HG2 4.500 2.900 6.100 4.565 4.265 4.743 . 0 0 "[ . 1]" 2
120 2 2 VAL MG1 2 9 ARG HA 5.000 3.000 7.000 5.658 3.565 6.577 . 0 0 "[ . 1]" 2
121 2 2 VAL MG2 2 9 ARG HA 4.500 2.900 6.100 4.511 3.621 6.264 0.164 9 0 "[ . 1]" 2
122 2 4 THR MG 2 9 ARG HA 4.500 2.900 6.100 4.153 2.661 4.945 0.239 7 0 "[ . 1]" 2
123 2 9 ARG HA 2 9 ARG QB 3.500 2.300 4.700 2.421 2.276 2.517 0.024 8 0 "[ . 1]" 2
124 2 9 ARG HA 2 9 ARG QG 3.500 2.300 4.700 2.380 2.150 2.498 0.150 1 0 "[ . 1]" 2
125 2 9 ARG HA 2 9 ARG QD 3.500 2.300 4.700 2.693 2.268 3.643 0.032 4 0 "[ . 1]" 2
126 2 4 THR MG 2 9 ARG QB 4.500 2.900 6.100 5.251 2.957 6.135 0.035 6 0 "[ . 1]" 2
127 2 9 ARG QG 2 11 ARG QB 4.500 2.900 6.100 3.956 2.805 4.995 0.095 7 0 "[ . 1]" 2
128 2 9 ARG QG 2 11 ARG QG 4.500 2.900 6.100 4.657 3.139 5.851 . 0 0 "[ . 1]" 2
129 2 4 THR MG 2 9 ARG QD 4.500 3.300 5.700 4.234 3.172 5.873 0.173 1 0 "[ . 1]" 2
130 2 2 VAL MG1 2 9 ARG QD 4.500 2.900 6.100 3.995 2.639 4.928 0.261 9 0 "[ . 1]" 2
131 2 10 ILE H 2 10 ILE HB 3.500 2.300 4.700 2.793 2.364 3.014 . 0 0 "[ . 1]" 2
132 2 10 ILE H 2 10 ILE HG13 3.500 2.300 4.700 3.411 2.298 3.907 0.002 8 0 "[ . 1]" 2
133 2 10 ILE H 2 10 ILE HG12 3.500 2.300 4.700 2.712 2.135 3.553 0.165 7 0 "[ . 1]" 2
134 2 10 ILE H 2 10 ILE MG 3.500 2.300 4.700 3.879 3.714 3.953 . 0 0 "[ . 1]" 2
135 2 10 ILE H 2 10 ILE MD 3.500 2.300 4.700 3.603 2.764 4.155 . 0 0 "[ . 1]" 2
136 2 10 ILE HA 2 10 ILE HB 3.500 2.300 4.700 3.007 2.988 3.029 . 0 0 "[ . 1]" 2
137 2 10 ILE HA 2 10 ILE HG13 3.500 2.300 4.700 3.700 3.307 3.894 . 0 0 "[ . 1]" 2
138 2 10 ILE HA 2 10 ILE HG12 3.500 2.300 4.700 3.006 2.539 3.456 . 0 0 "[ . 1]" 2
139 2 10 ILE HA 2 10 ILE MG 3.500 2.300 4.700 2.256 2.176 2.458 0.124 1 0 "[ . 1]" 2
140 2 10 ILE HA 2 10 ILE MD 3.500 2.300 4.700 2.684 2.134 3.918 0.166 5 0 "[ . 1]" 2
141 2 9 ARG QG 2 10 ILE HA 4.500 2.900 6.100 4.145 3.459 4.883 . 0 0 "[ . 1]" 2
142 2 9 ARG QD 2 10 ILE HA 4.500 2.900 6.100 5.541 3.302 6.121 0.021 2 0 "[ . 1]" 2
143 2 10 ILE HB 2 10 ILE HG13 3.500 2.300 4.700 2.426 2.323 2.526 . 0 0 "[ . 1]" 2
144 2 10 ILE HB 2 10 ILE HG12 3.500 2.300 4.700 2.676 2.422 3.034 . 0 0 "[ . 1]" 2
145 2 10 ILE HB 2 10 ILE MG 3.500 2.300 4.700 2.152 2.146 2.160 0.154 4 0 "[ . 1]" 2
146 2 10 ILE HB 2 10 ILE MD 3.500 2.300 4.700 2.950 2.273 3.206 0.027 8 0 "[ . 1]" 2
147 2 10 ILE HG13 2 10 ILE MG 3.500 2.300 4.700 2.664 2.272 3.203 0.028 3 0 "[ . 1]" 2
148 2 10 ILE MD 2 10 ILE HG13 3.500 2.300 4.700 2.143 2.115 2.154 0.185 10 0 "[ . 1]" 2
149 2 10 ILE HG12 2 10 ILE MG 3.500 2.300 4.700 2.958 2.308 3.202 . 0 0 "[ . 1]" 2
150 2 10 ILE MD 2 10 ILE HG12 3.500 2.300 4.700 2.147 2.117 2.157 0.183 10 0 "[ . 1]" 2
151 2 10 ILE MD 2 10 ILE MG 2.500 . 3.200 1.840 1.758 2.065 0.042 5 0 "[ . 1]" 2
152 2 10 ILE HB 2 11 ARG H 4.500 2.900 6.100 4.234 4.086 4.434 . 0 0 "[ . 1]" 2
153 2 10 ILE QG 2 11 ARG H 4.500 2.900 6.100 4.679 4.427 4.929 . 0 0 "[ . 1]" 2
154 2 10 ILE MG 2 11 ARG H 4.500 2.900 6.100 3.067 2.849 3.348 0.051 10 0 "[ . 1]" 2
155 2 10 ILE MD 2 11 ARG H 4.500 2.900 6.100 4.327 3.592 5.436 . 0 0 "[ . 1]" 2
156 2 11 ARG H 2 11 ARG QB 3.500 2.300 4.700 2.443 2.305 2.881 . 0 0 "[ . 1]" 2
157 2 11 ARG H 2 11 ARG QG 3.500 2.300 4.700 3.292 1.944 4.043 0.356 2 0 "[ . 1]" 2
158 2 11 ARG H 2 11 ARG QD 4.500 2.900 6.100 4.352 3.405 4.968 . 0 0 "[ . 1]" 2
159 2 2 VAL MG1 2 11 ARG HA 4.500 2.900 6.100 4.179 2.843 4.842 0.057 2 0 "[ . 1]" 2
160 2 2 VAL MG2 2 11 ARG HA 4.500 2.900 6.100 3.435 2.866 5.141 0.034 6 0 "[ . 1]" 2
161 2 10 ILE MD 2 11 ARG HA 4.500 2.900 6.100 5.980 5.611 6.393 0.293 9 0 "[ . 1]" 2
162 2 11 ARG HA 2 11 ARG QB 3.500 2.300 4.700 2.352 2.190 2.504 0.110 7 0 "[ . 1]" 2
163 2 11 ARG HA 2 11 ARG QG 3.500 2.300 4.700 2.602 2.270 3.306 0.030 4 0 "[ . 1]" 2
164 2 11 ARG HA 2 11 ARG QD 3.500 2.300 4.700 3.936 2.339 4.432 . 0 0 "[ . 1]" 2
165 2 2 VAL MG2 2 11 ARG QB 4.500 2.900 6.100 4.065 2.971 6.128 0.028 3 0 "[ . 1]" 2
166 2 2 VAL MG1 2 11 ARG QG 4.500 2.900 6.100 4.763 2.896 6.248 0.148 7 0 "[ . 1]" 2
167 2 2 VAL MG2 2 11 ARG QG 4.500 2.900 6.100 4.464 3.270 5.868 . 0 0 "[ . 1]" 2
168 2 2 VAL HB 2 12 ARG H 4.500 2.900 6.100 4.631 3.720 5.915 . 0 0 "[ . 1]" 2
169 2 2 VAL QG 2 12 ARG H 4.500 2.900 6.100 4.013 3.585 4.427 . 0 0 "[ . 1]" 2
170 2 11 ARG QB 2 12 ARG H 3.500 . 5.100 3.738 3.404 3.938 . 0 0 "[ . 1]" 2
171 2 12 ARG H 2 12 ARG QB 3.500 2.300 4.700 2.687 2.482 2.824 . 0 0 "[ . 1]" 2
172 2 12 ARG H 2 12 ARG QG 3.500 2.300 4.700 3.047 2.317 4.288 . 0 0 "[ . 1]" 2
173 2 12 ARG H 2 12 ARG QD 4.500 2.900 6.100 4.474 4.081 5.020 . 0 0 "[ . 1]" 2
174 2 10 ILE MG 2 12 ARG HA 4.500 2.900 6.100 4.640 4.180 5.021 . 0 0 "[ . 1]" 2
175 2 12 ARG HA 2 12 ARG QB 3.500 2.300 4.700 2.338 2.253 2.472 0.047 3 0 "[ . 1]" 2
176 2 12 ARG HA 2 12 ARG QG 3.500 2.300 4.700 2.431 2.211 2.777 0.089 2 0 "[ . 1]" 2
177 2 12 ARG HA 2 12 ARG QD 4.500 2.900 6.100 3.685 2.868 4.047 0.032 7 0 "[ . 1]" 2
178 2 1 ARG QB 2 12 ARG QB 4.500 2.900 6.100 4.055 2.886 4.459 0.014 3 0 "[ . 1]" 2
179 2 10 ILE MG 2 12 ARG QB 4.500 2.900 6.100 3.768 2.902 4.168 . 0 0 "[ . 1]" 2
180 2 1 ARG QD 2 12 ARG QG 4.500 2.900 6.100 4.123 3.196 5.176 . 0 0 "[ . 1]" 2
181 2 13 DPR HA 2 13 DPR HB2 2.500 . 3.200 2.865 2.724 3.004 . 0 0 "[ . 1]" 2
182 2 13 DPR HA 2 13 DPR HG2 3.500 2.300 4.700 3.873 3.847 3.897 . 0 0 "[ . 1]" 2
183 2 13 DPR HA 2 13 DPR HD2 3.500 2.300 4.700 3.980 3.887 4.069 . 0 0 "[ . 1]" 2
184 2 13 DPR HB2 2 13 DPR HG2 3.500 2.300 4.700 2.288 2.284 2.295 0.016 3 0 "[ . 1]" 2
185 2 13 DPR HB2 2 13 DPR HD2 3.500 2.300 4.700 3.587 3.096 3.997 . 0 0 "[ . 1]" 2
186 2 1 ARG QG 2 14 PRO HA 4.500 2.900 6.100 5.604 5.169 6.272 0.172 3 0 "[ . 1]" 2
187 2 14 PRO HA 2 14 PRO HB3 2.500 . 3.200 2.308 2.292 2.326 . 0 0 "[ . 1]" 2
188 2 14 PRO HA 2 14 PRO HB2 2.500 . 3.200 2.712 2.705 2.729 . 0 0 "[ . 1]" 2
189 2 14 PRO HA 2 14 PRO HG2 3.500 2.300 4.700 3.904 3.881 3.916 . 0 0 "[ . 1]" 2
190 2 14 PRO HB2 2 14 PRO HG2 3.500 2.300 4.700 2.290 2.285 2.300 0.015 3 0 "[ . 1]" 2
191 2 14 PRO HB3 2 14 PRO HG3 3.500 2.300 4.700 2.287 2.283 2.294 0.017 3 0 "[ . 1]" 2
192 2 14 PRO HB2 2 14 PRO HD3 3.500 2.300 4.700 4.022 3.972 4.050 . 0 0 "[ . 1]" 2
193 2 14 PRO HB2 2 14 PRO HD2 3.500 2.300 4.700 3.970 3.941 4.014 . 0 0 "[ . 1]" 2
194 2 14 PRO HB3 2 14 PRO HD3 3.500 2.300 4.700 3.183 3.071 3.254 . 0 0 "[ . 1]" 2
195 2 14 PRO HB3 2 14 PRO HD2 3.500 2.300 4.700 3.914 3.891 3.929 . 0 0 "[ . 1]" 2
196 2 1 ARG QB 2 14 PRO HD2 3.500 2.900 4.700 3.906 3.261 4.568 . 0 0 "[ . 1]" 2
197 2 1 ARG QG 2 14 PRO HD2 3.500 2.300 4.700 4.024 3.137 4.930 0.230 3 0 "[ . 1]" 2
198 2 14 PRO HD3 2 14 PRO QG 3.500 2.300 4.700 2.220 2.212 2.232 0.088 3 0 "[ . 1]" 2
199 2 1 ARG QG 2 14 PRO HD3 4.500 2.900 6.100 5.528 4.731 6.403 0.303 3 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 116
_Distance_constraint_stats_list.Viol_count 237
_Distance_constraint_stats_list.Viol_total 3666.888
_Distance_constraint_stats_list.Viol_max 23.027
_Distance_constraint_stats_list.Viol_rms 2.0139
_Distance_constraint_stats_list.Viol_average_all_restraints 0.3161
_Distance_constraint_stats_list.Viol_average_violations_only 1.5472
_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 1 G 2.821 0.207 3 0 "[ . 1]"
1 2 G 208.808 23.027 8 10 [*-*****+**]
1 3 U 1.383 0.384 10 0 "[ . 1]"
1 4 G 0.000 0.000 . 0 "[ . 1]"
1 5 U 0.954 0.346 8 0 "[ . 1]"
1 6 U 0.000 0.000 . 0 "[ . 1]"
1 8 A 0.811 0.217 6 0 "[ . 1]"
1 9 C 0.886 0.352 1 0 "[ . 1]"
1 10 U 0.000 0.000 . 0 "[ . 1]"
1 11 G 0.547 0.366 10 0 "[ . 1]"
1 12 U 23.166 2.927 5 8 "[-* +*****]"
1 13 U 19.204 2.927 5 8 "[-* +*****]"
1 15 A 13.692 1.540 3 6 "[ *+ . *-**]"
1 16 A 67.464 8.644 7 10 [**-***+***]
1 17 U 57.599 8.644 7 9 [**-***+**1]
1 19 U 0.241 0.092 5 0 "[ . 1]"
1 20 C 208.251 23.027 8 10 [*-*****+**]
1 21 A 8.500 0.949 10 9 "[-***** **+]"
1 22 U 6.936 0.853 8 6 "[ ** ** + -]"
1 23 G 15.526 3.100 8 4 "[ **-. + 1]"
1 24 G 25.799 3.100 8 8 "[-** ** +**]"
1 25 C 17.198 1.671 1 8 "[+* *** **-]"
1 26 A 6.429 0.858 5 8 "[*** +-** *]"
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 G H1' 1 1 G HO2' 2.500 . 3.200 2.927 2.176 3.407 0.207 3 0 "[ . 1]" 3
2 1 1 G H1' 1 1 G H3' 4.500 2.900 6.100 3.939 3.924 3.944 . 0 0 "[ . 1]" 3
3 1 1 G H1' 1 1 G H4' 3.500 2.300 4.700 3.410 3.273 3.432 . 0 0 "[ . 1]" 3
4 1 1 G H1' 1 2 G H8 4.500 2.900 6.100 2.790 2.757 2.876 0.143 1 0 "[ . 1]" 3
5 1 1 G H3' 1 1 G HO2' 2.500 . 3.200 3.117 2.835 3.374 0.174 6 0 "[ . 1]" 3
6 1 2 G H1 1 20 C Q4 3.500 2.300 4.700 25.471 23.198 27.727 23.027 8 10 [*-*****+**] 3
7 1 2 G H1' 1 2 G H8 4.500 2.900 6.100 3.764 3.756 3.768 . 0 0 "[ . 1]" 3
8 1 2 G H1' 1 2 G HO2' 2.500 . 3.200 2.557 1.971 3.146 . 0 0 "[ . 1]" 3
9 1 3 U H1' 1 3 U HO2' 3.500 2.300 4.700 2.391 1.916 3.200 0.384 10 0 "[ . 1]" 3
10 1 4 G H1' 1 5 U H6 5.000 3.000 7.000 4.841 4.796 4.861 . 0 0 "[ . 1]" 3
11 1 5 U H5 1 5 U H6 2.500 . 3.200 2.422 2.420 2.425 . 0 0 "[ . 1]" 3
12 1 5 U H1' 1 5 U H6 4.500 2.900 6.100 3.623 3.614 3.629 . 0 0 "[ . 1]" 3
13 1 5 U H1' 1 5 U HO2' 3.500 2.300 4.700 2.311 1.954 2.670 0.346 8 0 "[ . 1]" 3
14 1 5 U H6 1 5 U HO2' 4.500 2.900 6.100 5.047 4.907 5.202 . 0 0 "[ . 1]" 3
15 1 5 U H3' 1 5 U H6 3.500 2.300 4.700 2.756 2.728 2.824 . 0 0 "[ . 1]" 3
16 1 6 U H1' 1 6 U HO2' 2.500 . 3.200 2.370 1.935 3.061 . 0 0 "[ . 1]" 3
17 1 6 U H1' 1 6 U H3' 4.500 2.900 6.100 3.858 3.848 3.865 . 0 0 "[ . 1]" 3
18 1 6 U H1' 1 6 U H4' 3.500 2.300 4.700 3.023 2.997 3.053 . 0 0 "[ . 1]" 3
19 1 6 U H3' 1 6 U H4' 3.500 2.300 4.700 3.044 3.033 3.058 . 0 0 "[ . 1]" 3
20 1 6 U H3' 1 6 U H5'' 3.500 2.300 4.700 3.135 3.113 3.182 . 0 0 "[ . 1]" 3
21 1 8 A H1' 1 8 A HO2' 2.500 . 3.200 2.975 1.959 3.417 0.217 6 0 "[ . 1]" 3
22 1 9 C H1' 1 9 C HO2' 3.500 2.300 4.700 2.638 1.948 3.381 0.352 1 0 "[ . 1]" 3
23 1 9 C H1' 1 9 C H4' 3.500 2.300 4.700 3.144 3.010 3.445 . 0 0 "[ . 1]" 3
24 1 10 U H1' 1 10 U HO2' 2.500 . 3.200 2.348 1.936 3.177 . 0 0 "[ . 1]" 3
25 1 10 U H1' 1 11 G H8 4.500 2.900 6.100 5.477 4.999 6.078 . 0 0 "[ . 1]" 3
26 1 10 U HO2' 1 11 G H8 4.500 2.900 6.100 4.345 3.331 5.281 . 0 0 "[ . 1]" 3
27 1 11 G H1' 1 11 G H8 4.500 2.900 6.100 3.819 3.729 3.905 . 0 0 "[ . 1]" 3
28 1 11 G H1' 1 12 U H6 4.500 2.900 6.100 4.374 3.438 5.146 . 0 0 "[ . 1]" 3
29 1 11 G HO2' 1 12 U H6 3.500 2.300 4.700 3.452 1.934 4.758 0.366 10 0 "[ . 1]" 3
30 1 12 U H6 1 13 U H5 4.500 2.900 6.100 3.525 3.292 4.190 . 0 0 "[ . 1]" 3
31 1 12 U H5 1 12 U H6 2.500 . 3.200 2.421 2.406 2.429 . 0 0 "[ . 1]" 3
32 1 12 U H1' 1 12 U H6 4.500 2.900 6.100 3.571 3.191 3.736 . 0 0 "[ . 1]" 3
33 1 12 U H1' 1 13 U H6 4.500 2.900 6.100 3.730 2.669 4.778 0.231 4 0 "[ . 1]" 3
34 1 12 U H3' 1 12 U HO2' 2.500 . 3.200 3.501 2.798 3.845 0.645 10 4 "[- * * +]" 3
35 1 12 U HO2' 1 13 U H6 2.500 . 3.200 4.938 1.935 6.127 2.927 5 8 "[-* +*****]" 3
36 1 13 U H5 1 13 U H6 2.500 . 3.200 2.425 2.414 2.451 . 0 0 "[ . 1]" 3
37 1 13 U H1' 1 13 U H6 4.500 2.900 6.100 3.598 3.554 3.736 . 0 0 "[ . 1]" 3
38 1 15 A H1' 1 15 A HO2' 3.500 2.300 4.700 2.428 1.969 3.324 0.331 2 0 "[ . 1]" 3
39 1 15 A H1' 1 16 A H8 3.500 2.300 4.700 5.394 4.614 6.240 1.540 3 6 "[ *+ . *-**]" 3
40 1 15 A HO2' 1 16 A H8 3.500 2.300 4.700 4.284 1.845 5.595 0.895 3 2 "[ -+ . 1]" 3
41 1 15 A Q5' 1 15 A HO2' 3.500 2.300 4.700 4.867 4.132 5.316 0.616 10 2 "[ . - +]" 3
42 1 16 A H8 1 17 U H5 4.500 2.900 6.100 4.541 2.578 6.603 0.503 3 1 "[ + . 1]" 3
43 1 16 A H2 1 17 U H1' 3.500 2.300 4.700 10.104 4.522 13.344 8.644 7 9 [*****-+**1] 3
44 1 16 A H1' 1 17 U H5 5.000 2.900 6.100 6.093 5.133 7.319 1.219 3 2 "[ + . -1]" 3
45 1 16 A H1' 1 16 A H2 5.000 . 7.000 4.564 4.443 4.697 . 0 0 "[ . 1]" 3
46 1 16 A H1' 1 16 A H8 3.500 2.300 4.700 3.845 3.763 3.914 . 0 0 "[ . 1]" 3
47 1 16 A H1' 1 17 U H6 4.500 2.900 6.100 5.713 4.655 6.319 0.219 3 0 "[ . 1]" 3
48 1 17 U H5 1 17 U H6 2.500 . 3.200 2.425 2.419 2.432 . 0 0 "[ . 1]" 3
49 1 17 U H1' 1 17 U H6 4.500 2.900 6.100 3.655 3.561 3.739 . 0 0 "[ . 1]" 3
50 1 19 U H1' 1 20 C H6 4.500 2.900 6.100 4.249 2.808 5.211 0.092 5 0 "[ . 1]" 3
51 1 20 C H1' 1 20 C H6 3.500 2.300 4.700 3.645 3.595 3.746 . 0 0 "[ . 1]" 3
52 1 20 C H1' 1 21 A H8 4.500 2.900 6.100 4.289 2.596 4.942 0.304 2 0 "[ . 1]" 3
53 1 20 C H5 1 20 C H6 3.500 2.300 4.700 2.446 2.441 2.449 . 0 0 "[ . 1]" 3
54 1 21 A H2 1 22 U H1' 3.500 2.300 4.700 4.864 4.650 5.229 0.529 10 1 "[ . +]" 3
55 1 21 A H1' 1 21 A H2 5.000 . 7.000 4.805 4.638 5.610 . 0 0 "[ . 1]" 3
56 1 21 A H1' 1 21 A H8 3.500 2.300 4.700 3.678 3.078 3.805 . 0 0 "[ . 1]" 3
57 1 21 A H8 1 21 A HO2' 3.500 2.300 4.700 5.344 5.129 5.649 0.949 10 9 "[-***** **+]" 3
58 1 21 A HO2' 1 22 U H1' 4.500 2.900 6.100 5.486 4.766 6.121 0.021 8 0 "[ . 1]" 3
59 1 21 A H3' 1 21 A H8 3.500 2.300 4.700 3.479 3.013 4.745 0.045 7 0 "[ . 1]" 3
60 1 22 U H1' 1 22 U HO2' 2.500 . 3.200 2.389 1.899 3.208 0.008 7 0 "[ . 1]" 3
61 1 22 U H1' 1 22 U H3' 4.500 2.900 6.100 3.882 3.855 3.914 . 0 0 "[ . 1]" 3
62 1 22 U H1' 1 22 U H4' 3.500 2.300 4.700 2.989 2.841 3.396 . 0 0 "[ . 1]" 3
63 1 22 U H1' 1 22 U H5'' 4.500 2.900 6.100 4.924 4.603 5.076 . 0 0 "[ . 1]" 3
64 1 22 U H3' 1 22 U HO2' 2.500 . 3.200 3.721 3.221 4.053 0.853 8 5 "[ -* ** + 1]" 3
65 1 22 U H3' 1 22 U H4' 2.500 . 3.200 2.996 2.873 3.042 . 0 0 "[ . 1]" 3
66 1 22 U H3' 1 22 U H5' 4.500 2.900 6.100 3.505 2.895 3.765 0.005 5 0 "[ . 1]" 3
67 1 22 U H3' 1 22 U H5'' 3.500 2.300 4.700 2.950 2.327 3.649 . 0 0 "[ . 1]" 3
68 1 23 G H1' 1 23 G HO2' 2.500 . 3.200 2.711 2.033 3.405 0.205 5 0 "[ . 1]" 3
69 1 23 G H1' 1 23 G H3' 4.500 2.900 6.100 3.930 3.862 3.992 . 0 0 "[ . 1]" 3
70 1 23 G H1' 1 23 G H4' 3.500 2.300 4.700 3.388 3.055 3.662 . 0 0 "[ . 1]" 3
71 1 23 G H1' 1 23 G H5'' 4.500 2.900 6.100 5.006 4.221 5.241 . 0 0 "[ . 1]" 3
72 1 23 G H1' 1 24 G H8 4.500 2.900 6.100 4.829 3.061 6.427 0.327 8 0 "[ . 1]" 3
73 1 23 G H3' 1 23 G HO2' 2.500 . 3.200 3.368 2.853 4.060 0.860 3 2 "[ +-. 1]" 3
74 1 23 G HO2' 1 24 G H8 2.500 . 3.200 3.535 2.088 6.300 3.100 8 3 "[ *- . + 1]" 3
75 1 23 G HO2' 1 24 G H1' 4.500 2.900 6.100 5.754 3.429 8.808 2.708 8 2 "[ - . + 1]" 3
76 1 23 G H3' 1 23 G H4' 4.500 2.900 6.100 2.829 2.761 3.034 0.139 4 0 "[ . 1]" 3
77 1 23 G H4' 1 23 G H5' 3.500 . 5.100 2.523 2.483 2.694 . 0 0 "[ . 1]" 3
78 1 24 G H1' 1 24 G H8 4.500 2.900 6.100 3.856 3.752 3.918 . 0 0 "[ . 1]" 3
79 1 24 G H3' 1 24 G H8 3.500 2.300 4.700 3.417 2.377 4.720 0.020 4 0 "[ . 1]" 3
80 1 24 G H8 1 25 C H5 4.500 2.900 6.100 5.594 4.397 7.771 1.671 1 2 "[+ . - 1]" 3
81 1 24 G H1' 1 24 G HO2' 2.500 . 3.200 2.551 1.920 3.390 0.190 7 0 "[ . 1]" 3
82 1 24 G H1' 1 25 C H5 4.500 2.900 6.100 5.142 3.142 6.512 0.412 6 0 "[ . 1]" 3
83 1 24 G H1' 1 25 C H6 4.500 2.900 6.100 4.419 3.390 5.680 . 0 0 "[ . 1]" 3
84 1 24 G H3' 1 24 G HO2' 2.500 . 3.200 3.625 3.345 3.921 0.721 1 4 "[+ ** -1]" 3
85 1 24 G HO2' 1 25 C H5 4.500 2.900 6.100 4.451 2.888 6.492 0.392 5 0 "[ . 1]" 3
86 1 24 G HO2' 1 25 C H6 2.500 . 3.200 2.857 1.898 4.695 1.495 5 2 "[ + -]" 3
87 1 24 G HO2' 1 25 C H1' 4.500 2.900 6.100 4.478 3.176 7.175 1.075 8 1 "[ . + 1]" 3
88 1 24 G H3' 1 25 C H6 3.500 2.300 4.700 4.181 3.050 5.257 0.557 1 1 "[+ . 1]" 3
89 1 25 C H3' 1 25 C H5 4.500 2.900 6.100 5.199 4.708 6.196 0.096 8 0 "[ . 1]" 3
90 1 25 C H5 1 25 C H6 2.500 . 3.200 2.452 2.447 2.455 . 0 0 "[ . 1]" 3
91 1 25 C H1' 1 25 C H6 4.500 2.900 6.100 3.644 3.573 3.745 . 0 0 "[ . 1]" 3
92 1 25 C H3' 1 25 C H6 3.500 2.300 4.700 3.138 2.800 3.795 . 0 0 "[ . 1]" 3
93 1 25 C H5' 1 25 C H6 3.500 2.300 4.700 3.731 3.494 4.041 . 0 0 "[ . 1]" 3
94 1 25 C H1' 1 25 C HO2' 2.500 . 3.200 2.554 1.981 3.394 0.194 3 0 "[ . 1]" 3
95 1 25 C H1' 1 25 C H3' 3.500 2.300 4.700 3.858 3.819 3.920 . 0 0 "[ . 1]" 3
96 1 25 C H1' 1 25 C H4' 3.500 2.300 4.700 3.174 3.062 3.356 . 0 0 "[ . 1]" 3
97 1 25 C H3' 1 25 C HO2' 2.500 . 3.200 3.576 2.831 4.048 0.848 1 4 "[+ *.* -]" 3
98 1 25 C H4' 1 25 C HO2' 4.500 2.900 6.100 3.226 2.152 4.662 0.748 9 4 "[ * * +-]" 3
99 1 25 C HO2' 1 26 A H1' 4.500 2.900 6.100 5.183 4.092 5.750 . 0 0 "[ . 1]" 3
100 1 25 C H3' 1 25 C H5' 3.500 2.300 4.700 3.643 2.826 3.813 . 0 0 "[ . 1]" 3
101 1 25 C H3' 1 25 C H5'' 2.500 . 3.200 2.933 2.640 3.137 . 0 0 "[ . 1]" 3
102 1 25 C H4' 1 25 C H5' 3.500 2.300 4.700 2.484 2.448 2.548 . 0 0 "[ . 1]" 3
103 1 25 C H4' 1 25 C H5'' 3.500 2.300 4.700 2.494 2.391 3.035 . 0 0 "[ . 1]" 3
104 1 26 A H1' 1 26 A HO2' 2.500 . 3.200 2.584 1.907 2.972 . 0 0 "[ . 1]" 3
105 1 26 A H1' 1 26 A H3' 4.500 2.900 6.100 3.843 3.827 3.854 . 0 0 "[ . 1]" 3
106 1 26 A H1' 1 26 A H4' 3.500 2.300 4.700 3.064 3.010 3.104 . 0 0 "[ . 1]" 3
107 1 26 A H1' 1 26 A H5' 4.500 2.900 6.100 4.554 4.522 4.590 . 0 0 "[ . 1]" 3
108 1 26 A H1' 1 26 A H5'' 4.500 2.900 6.100 5.124 5.082 5.155 . 0 0 "[ . 1]" 3
109 1 26 A H3' 1 26 A HO2' 2.500 . 3.200 3.843 3.388 4.058 0.858 5 8 "[*** +-** *]" 3
110 1 26 A H5' 1 26 A HO2' 4.500 2.900 6.100 5.534 4.649 6.073 . 0 0 "[ . 1]" 3
111 1 26 A H5'' 1 26 A HO2' 4.500 2.900 6.100 5.317 4.273 5.799 . 0 0 "[ . 1]" 3
112 1 26 A H3' 1 26 A H4' 3.500 2.300 4.700 3.045 3.041 3.056 . 0 0 "[ . 1]" 3
113 1 26 A H3' 1 26 A H5' 3.500 2.300 4.700 3.776 3.750 3.803 . 0 0 "[ . 1]" 3
114 1 26 A H3' 1 26 A H5'' 2.500 . 3.200 3.152 3.135 3.172 . 0 0 "[ . 1]" 3
115 1 26 A H4' 1 26 A H5' 3.500 . 5.100 2.473 2.461 2.485 . 0 0 "[ . 1]" 3
116 1 26 A H4' 1 26 A H5'' 3.500 2.300 4.700 2.437 2.410 2.455 . 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 11
_Distance_constraint_stats_list.Viol_count 84
_Distance_constraint_stats_list.Viol_total 70.959
_Distance_constraint_stats_list.Viol_max 0.269
_Distance_constraint_stats_list.Viol_rms 0.0641
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0645
_Distance_constraint_stats_list.Viol_average_violations_only 0.0845
_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
2 1 ARG 3.032 0.269 8 0 "[ . 1]"
2 3 ARG 2.268 0.227 8 0 "[ . 1]"
2 5 ARG 1.796 0.146 5 0 "[ . 1]"
2 8 ARG 1.796 0.146 5 0 "[ . 1]"
2 10 ILE 2.268 0.227 8 0 "[ . 1]"
2 12 ARG 3.032 0.269 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 2 1 ARG N 2 12 ARG O 2.730 2.630 2.830 2.863 2.711 2.973 0.143 8 0 "[ . 1]" 4
2 2 1 ARG O 2 12 ARG N 2.530 2.430 2.630 2.796 2.683 2.899 0.269 8 0 "[ . 1]" 4
3 2 1 ARG O 2 12 ARG H 1.730 . 1.830 1.910 1.789 1.987 0.157 2 0 "[ . 1]" 4
4 2 3 ARG N 2 10 ILE O 2.730 2.630 2.830 2.605 2.449 2.886 0.181 9 0 "[ . 1]" 4
5 2 3 ARG H 2 10 ILE O 1.730 . 1.830 1.933 1.805 2.057 0.227 8 0 "[ . 1]" 4
6 2 3 ARG O 2 10 ILE N 2.530 2.430 2.630 2.433 2.356 2.517 0.074 10 0 "[ . 1]" 4
7 2 3 ARG O 2 10 ILE H 1.730 . 1.830 1.613 1.537 1.666 0.093 3 0 "[ . 1]" 4
8 2 5 ARG N 2 8 ARG O 2.530 2.430 2.630 2.678 2.556 2.776 0.146 5 0 "[ . 1]" 4
9 2 5 ARG H 2 8 ARG O 1.730 . 1.830 1.864 1.772 1.914 0.084 2 0 "[ . 1]" 4
10 2 5 ARG O 2 8 ARG N 2.530 2.430 2.630 2.455 2.384 2.562 0.046 2 0 "[ . 1]" 4
11 2 5 ARG O 2 8 ARG H 1.730 . 1.830 1.884 1.658 1.938 0.108 5 0 "[ . 1]" 4
stop_
save_
save_distance_constraint_statistics_5
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 5
_Distance_constraint_stats_list.Constraint_count 4
_Distance_constraint_stats_list.Viol_count 40
_Distance_constraint_stats_list.Viol_total 10391.181
_Distance_constraint_stats_list.Viol_max 28.234
_Distance_constraint_stats_list.Viol_rms 1.5427
_Distance_constraint_stats_list.Viol_average_all_restraints 25.9779
_Distance_constraint_stats_list.Viol_average_violations_only 25.9780
_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 G 1039.118 28.234 1 10 [+********-]
1 20 C 1039.118 28.234 1 10 [+********-]
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 G N1 1 20 C N3 2.870 2.670 3.070 29.681 27.410 31.304 28.234 1 10 [+-********] 5
2 1 2 G O6 1 20 C N4 2.810 2.610 3.010 28.335 26.051 30.443 27.433 3 10 [**+******-] 5
3 1 2 G N2 1 20 C N3 3.580 3.380 3.780 30.110 27.706 31.907 28.127 1 10 [+-********] 5
4 1 2 G O6 1 20 C N3 3.630 3.430 3.830 29.476 27.352 30.924 27.094 1 10 [+-********] 5
stop_
save_
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