NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
368437 |
1ato   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1ato
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 12
_Distance_constraint_stats_list.Viol_count 45
_Distance_constraint_stats_list.Viol_total 33.399
_Distance_constraint_stats_list.Viol_max 0.170
_Distance_constraint_stats_list.Viol_rms 0.0464
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0278
_Distance_constraint_stats_list.Viol_average_violations_only 0.0742
_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 G 1.132 0.143 6 0 "[ . 1]"
1 4 A 0.063 0.043 8 0 "[ . 1]"
1 5 C 0.000 0.000 . 0 "[ . 1]"
1 6 C 0.843 0.143 6 0 "[ . 1]"
1 14 G 0.363 0.088 9 0 "[ . 1]"
1 15 G 0.765 0.170 7 0 "[ . 1]"
1 16 U 1.306 0.166 3 0 "[ . 1]"
1 18 C 0.089 0.049 9 0 "[ . 1]"
1 19 C 2.119 0.170 7 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 1 G HO5' 1 16 U P 15.980 14.980 16.980 15.155 14.943 15.461 0.037 6 0 "[ . 1]" 1
2 1 1 G HO5' 1 15 G P 13.000 12.000 14.000 12.020 11.884 12.268 0.116 7 0 "[ . 1]" 1
3 1 1 G HO5' 1 14 G P 9.610 8.610 10.610 10.050 9.146 10.553 . 0 0 "[ . 1]" 1
4 1 4 A P 1 18 C P 16.470 15.470 17.470 16.904 16.590 17.167 . 0 0 "[ . 1]" 1
5 1 5 C P 1 18 C P 16.150 15.150 17.150 16.844 16.748 16.962 . 0 0 "[ . 1]" 1
6 1 6 C P 1 18 C P 17.350 16.350 18.350 18.210 17.880 18.399 0.049 9 0 "[ . 1]" 1
7 1 1 G HO5' 1 4 A P 15.280 14.280 16.280 14.415 14.237 14.633 0.043 8 0 "[ . 1]" 1
8 1 1 G HO5' 1 5 C P 18.830 17.830 19.830 19.039 18.900 19.205 . 0 0 "[ . 1]" 1
9 1 1 G HO5' 1 6 C P 21.270 20.270 22.270 22.345 22.272 22.413 0.143 6 0 "[ . 1]" 1
10 1 16 U P 1 19 C P 15.280 14.280 16.280 16.407 16.337 16.446 0.166 3 0 "[ . 1]" 1
11 1 15 G P 1 19 C P 18.830 17.830 19.830 19.870 19.765 20.000 0.170 7 0 "[ . 1]" 1
12 1 14 G P 1 19 C P 21.270 20.270 22.270 22.191 21.667 22.358 0.088 9 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 24
_Distance_constraint_stats_list.Viol_count 17
_Distance_constraint_stats_list.Viol_total 6.321
_Distance_constraint_stats_list.Viol_max 0.077
_Distance_constraint_stats_list.Viol_rms 0.0120
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0026
_Distance_constraint_stats_list.Viol_average_violations_only 0.0372
_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 0.000 0.000 . 0 "[ . 1]"
1 2 G 0.000 0.000 . 0 "[ . 1]"
1 4 A 0.000 0.000 . 0 "[ . 1]"
1 5 C 0.007 0.004 6 0 "[ . 1]"
1 6 C 0.246 0.076 5 0 "[ . 1]"
1 7 U 0.240 0.076 5 0 "[ . 1]"
1 8 C 0.386 0.077 2 0 "[ . 1]"
1 9 C 0.386 0.077 2 0 "[ . 1]"
1 10 U 0.000 0.000 . 0 "[ . 1]"
1 11 C 0.000 0.000 . 0 "[ . 1]"
1 15 G 0.000 0.000 . 0 "[ . 1]"
1 16 U 0.000 0.000 . 0 "[ . 1]"
1 19 C 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 1 G H8 1 2 G H8 6.000 4.000 8.000 4.916 4.619 5.723 . 0 0 "[ . 1]" 2
2 1 4 A H2 1 5 C H2' 6.000 4.500 7.500 6.444 6.306 6.519 . 0 0 "[ . 1]" 2
3 1 5 C H3' 1 5 C H5 5.000 3.500 6.500 4.916 4.839 4.997 . 0 0 "[ . 1]" 2
4 1 5 C H3' 1 6 C H5 5.000 3.000 7.000 3.154 2.996 3.510 0.004 6 0 "[ . 1]" 2
5 1 5 C H6 1 6 C H5 5.000 3.000 7.000 3.928 3.408 4.082 . 0 0 "[ . 1]" 2
6 1 6 C H4' 1 6 C H5 6.000 4.000 8.000 6.447 6.355 6.536 . 0 0 "[ . 1]" 2
7 1 6 C H1' 1 7 U H6 4.000 2.500 5.500 5.457 4.955 5.576 0.076 5 0 "[ . 1]" 2
8 1 7 U H6 1 8 C H5 4.100 2.900 4.900 4.385 4.063 4.630 . 0 0 "[ . 1]" 2
9 1 7 U H2' 1 8 C H5 4.500 3.000 5.400 4.458 3.750 4.930 . 0 0 "[ . 1]" 2
10 1 8 C H5 1 8 C Q5' 6.000 4.000 6.000 5.354 5.251 5.410 . 0 0 "[ . 1]" 2
11 1 8 C H1' 1 9 C H6 5.000 3.000 7.000 5.838 5.646 5.919 . 0 0 "[ . 1]" 2
12 1 8 C H3' 1 8 C H5 6.000 4.000 8.000 4.583 4.405 4.712 . 0 0 "[ . 1]" 2
13 1 8 C H6 1 9 C H6 5.000 3.000 7.000 4.281 3.941 4.811 . 0 0 "[ . 1]" 2
14 1 8 C H2' 1 9 C H5 5.000 3.000 7.000 4.374 4.138 4.596 . 0 0 "[ . 1]" 2
15 1 8 C H3' 1 9 C H5 5.000 3.000 7.000 2.971 2.923 3.076 0.077 2 0 "[ . 1]" 2
16 1 9 C H2' 1 9 C H5 4.600 3.100 6.100 4.535 4.387 4.724 . 0 0 "[ . 1]" 2
17 1 10 U H2' 1 10 U H5 5.000 3.000 7.000 4.211 4.173 4.237 . 0 0 "[ . 1]" 2
18 1 11 C H1' 1 11 C H5 6.000 4.000 8.000 4.871 4.846 4.904 . 0 0 "[ . 1]" 2
19 1 11 C H1' 1 11 C H3' 4.000 2.500 5.500 4.037 3.995 4.090 . 0 0 "[ . 1]" 2
20 1 11 C H2' 1 11 C H5 5.000 3.000 7.000 5.868 5.844 5.892 . 0 0 "[ . 1]" 2
21 1 15 G H1' 1 16 U H6 5.000 3.000 7.000 4.937 4.892 5.003 . 0 0 "[ . 1]" 2
22 1 19 C H5 1 19 C Q5' 6.000 4.000 8.000 5.291 5.149 5.386 . 0 0 "[ . 1]" 2
23 1 19 C H1' 1 19 C H5 5.000 3.000 7.000 5.303 5.295 5.308 . 0 0 "[ . 1]" 2
24 1 19 C H2' 1 19 C H5 5.000 3.000 7.000 5.211 5.199 5.227 . 0 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 61
_Distance_constraint_stats_list.Viol_count 77
_Distance_constraint_stats_list.Viol_total 86.451
_Distance_constraint_stats_list.Viol_max 0.559
_Distance_constraint_stats_list.Viol_rms 0.0524
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0142
_Distance_constraint_stats_list.Viol_average_violations_only 0.1123
_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 6 C 0.000 0.000 . 0 "[ . 1]"
1 7 U 0.639 0.061 4 0 "[ . 1]"
1 8 C 0.123 0.059 7 0 "[ . 1]"
1 9 C 3.561 0.559 10 2 "[ . - +]"
1 10 U 2.708 0.280 8 0 "[ . 1]"
1 11 C 0.000 0.000 . 0 "[ . 1]"
1 12 G 3.193 0.559 10 2 "[ . - +]"
1 13 C 0.944 0.096 5 0 "[ . 1]"
1 14 G 0.706 0.096 5 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 7 U H1' 1 7 U Q5' 4.200 2.900 5.000 4.395 4.328 4.430 . 0 0 "[ . 1]" 3
2 1 7 U Q5' 1 7 U H6 3.500 2.400 4.200 3.458 3.280 3.601 . 0 0 "[ . 1]" 3
3 1 7 U H1' 1 7 U H6 3.300 2.300 4.000 3.704 3.685 3.728 . 0 0 "[ . 1]" 3
4 1 7 U H2' 1 7 U H5 4.100 2.900 4.900 4.701 4.521 4.811 . 0 0 "[ . 1]" 3
5 1 7 U H1' 1 7 U H2' 2.700 . 3.200 2.805 2.784 2.821 . 0 0 "[ . 1]" 3
6 1 7 U H1' 1 7 U H3' 3.200 2.200 3.800 3.854 3.844 3.861 0.061 4 0 "[ . 1]" 3
7 1 7 U H1' 1 7 U H4' 3.800 2.700 4.600 3.296 3.229 3.389 . 0 0 "[ . 1]" 3
8 1 7 U H2' 1 7 U H6 2.700 . 3.200 3.104 2.832 3.238 0.038 3 0 "[ . 1]" 3
9 1 7 U H3' 1 7 U H6 2.500 . 3.000 2.390 2.231 2.601 . 0 0 "[ . 1]" 3
10 1 8 C H1' 1 8 C Q5' 3.800 3.100 4.600 4.369 4.335 4.390 . 0 0 "[ . 1]" 3
11 1 8 C Q5' 1 8 C H6 3.200 2.200 3.800 3.373 3.297 3.409 . 0 0 "[ . 1]" 3
12 1 8 C H1' 1 8 C H4' 3.100 2.200 3.700 3.281 3.245 3.329 . 0 0 "[ . 1]" 3
13 1 8 C H1' 1 8 C H6 3.500 2.400 4.200 3.686 3.661 3.711 . 0 0 "[ . 1]" 3
14 1 8 C H1' 1 8 C H2' 2.500 . 3.000 2.810 2.793 2.822 . 0 0 "[ . 1]" 3
15 1 8 C H1' 1 8 C H3' 3.600 2.500 4.300 3.847 3.844 3.851 . 0 0 "[ . 1]" 3
16 1 8 C H2' 1 8 C H6 2.700 . 3.200 3.135 2.957 3.259 0.059 7 0 "[ . 1]" 3
17 1 8 C H3' 1 8 C H6 2.800 . 3.400 2.419 2.186 2.580 . 0 0 "[ . 1]" 3
18 1 8 C H4' 1 8 C H6 3.700 2.600 4.600 4.079 4.043 4.104 . 0 0 "[ . 1]" 3
19 1 9 C H4' 1 9 C H6 3.600 2.400 4.400 4.009 3.856 4.112 . 0 0 "[ . 1]" 3
20 1 9 C H1' 1 9 C H6 3.500 2.400 4.200 3.719 3.686 3.744 . 0 0 "[ . 1]" 3
21 1 9 C H1' 1 9 C H2' 2.500 . 3.000 2.838 2.806 2.862 . 0 0 "[ . 1]" 3
22 1 9 C H2' 1 9 C H6 3.500 2.400 4.200 2.870 2.671 3.168 . 0 0 "[ . 1]" 3
23 1 9 C H3' 1 9 C H6 2.200 . 2.600 2.704 2.638 2.815 0.215 5 0 "[ . 1]" 3
24 1 9 C Q5' 1 9 C H6 3.600 2.500 4.300 3.002 2.661 3.247 . 0 0 "[ . 1]" 3
25 1 10 U Q5' 1 10 U H6 3.600 2.500 4.300 2.813 2.220 3.328 0.280 8 0 "[ . 1]" 3
26 1 10 U H1' 1 10 U Q5' 3.900 2.700 4.700 4.217 4.073 4.340 . 0 0 "[ . 1]" 3
27 1 10 U H1' 1 10 U H6 3.300 2.300 4.000 3.700 3.680 3.718 . 0 0 "[ . 1]" 3
28 1 10 U H1' 1 10 U H2' 2.800 . 3.400 2.965 2.959 2.979 . 0 0 "[ . 1]" 3
29 1 10 U H1' 1 10 U H3' 3.700 2.600 4.400 3.898 3.861 3.928 . 0 0 "[ . 1]" 3
30 1 10 U H2' 1 10 U H6 2.200 . 2.600 2.257 2.173 2.292 . 0 0 "[ . 1]" 3
31 1 10 U H3' 1 10 U H6 2.900 . 3.500 3.673 3.640 3.701 0.201 1 0 "[ . 1]" 3
32 1 11 C H1' 1 11 C Q5' 4.700 3.300 5.600 4.227 3.989 4.375 . 0 0 "[ . 1]" 3
33 1 11 C Q5' 1 11 C H6 3.500 2.600 4.100 3.577 3.192 3.793 . 0 0 "[ . 1]" 3
34 1 11 C H1' 1 11 C H6 2.600 . 3.100 2.827 2.808 2.868 . 0 0 "[ . 1]" 3
35 1 11 C H1' 1 11 C H2' 3.000 2.100 3.600 2.811 2.762 2.863 . 0 0 "[ . 1]" 3
36 1 12 G H1' 1 12 G H8 3.400 2.400 4.100 2.952 2.677 3.030 . 0 0 "[ . 1]" 3
37 1 12 G H1' 1 12 G H2' 2.900 . 3.500 2.853 2.786 2.912 . 0 0 "[ . 1]" 3
38 1 12 G H2' 1 12 G H8 3.900 2.700 4.700 4.531 4.378 4.578 . 0 0 "[ . 1]" 3
39 1 12 G H3' 1 12 G H8 4.500 3.100 5.300 5.407 5.328 5.465 0.165 10 0 "[ . 1]" 3
40 1 12 G H1' 1 12 G H3' 4.000 2.800 4.800 4.007 3.936 4.055 . 0 0 "[ . 1]" 3
41 1 13 C H1' 1 13 C H4' 3.800 2.700 4.600 3.388 3.316 3.446 . 0 0 "[ . 1]" 3
42 1 13 C H1' 1 13 C H6 4.000 2.800 4.800 3.479 3.422 3.547 . 0 0 "[ . 1]" 3
43 1 13 C H1' 1 13 C H2' 3.200 2.200 3.800 2.775 2.757 2.793 . 0 0 "[ . 1]" 3
44 1 13 C H1' 1 13 C H3' 3.600 2.500 4.300 3.844 3.831 3.856 . 0 0 "[ . 1]" 3
45 1 13 C H3' 1 13 C H5 4.700 3.300 5.600 4.892 4.616 5.059 . 0 0 "[ . 1]" 3
46 1 13 C H3' 1 13 C H6 2.800 . 3.400 3.323 3.076 3.466 0.066 4 0 "[ . 1]" 3
47 1 8 C H4' 1 12 G H8 7.000 5.000 97.000 7.338 5.744 9.320 . 0 0 "[ . 1]" 3
48 1 8 C Q5' 1 12 G H8 7.000 5.000 97.000 8.314 6.825 9.932 . 0 0 "[ . 1]" 3
49 1 8 C H1' 1 12 G H8 7.000 5.000 97.000 6.913 5.819 8.455 . 0 0 "[ . 1]" 3
50 1 8 C H2' 1 12 G H8 7.000 5.000 97.000 6.869 6.031 8.739 . 0 0 "[ . 1]" 3
51 1 8 C H3' 1 12 G H8 7.000 5.000 97.000 8.073 7.314 9.484 . 0 0 "[ . 1]" 3
52 1 7 U H1' 1 12 G H8 7.000 5.000 97.000 10.549 9.186 12.277 . 0 0 "[ . 1]" 3
53 1 7 U H2' 1 12 G H8 7.000 5.000 97.000 9.592 8.427 10.961 . 0 0 "[ . 1]" 3
54 1 7 U H3' 1 12 G H8 7.000 5.000 97.000 11.712 10.652 13.040 . 0 0 "[ . 1]" 3
55 1 7 U H4' 1 12 G H8 7.000 5.000 97.000 12.963 11.534 14.565 . 0 0 "[ . 1]" 3
56 1 7 U Q5' 1 12 G H8 7.000 5.000 97.000 12.873 11.786 14.204 . 0 0 "[ . 1]" 3
57 1 9 C H4' 1 12 G H8 7.000 5.000 97.000 6.024 4.931 8.050 0.069 5 0 "[ . 1]" 3
58 1 9 C Q5' 1 12 G H8 7.000 5.000 97.000 4.980 4.441 6.151 0.559 10 2 "[ . - +]" 3
59 1 6 C H5' 1 7 U H5 7.000 5.000 97.000 6.656 6.166 7.569 . 0 0 "[ . 1]" 3
60 1 13 C H6 1 14 G H8 7.000 5.000 97.000 4.938 4.904 5.085 0.096 5 0 "[ . 1]" 3
61 1 9 C H6 1 10 U H2' 7.000 5.000 97.000 5.290 4.811 6.524 0.189 6 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 134
_Distance_constraint_stats_list.Viol_count 187
_Distance_constraint_stats_list.Viol_total 197.920
_Distance_constraint_stats_list.Viol_max 0.381
_Distance_constraint_stats_list.Viol_rms 0.0478
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0148
_Distance_constraint_stats_list.Viol_average_violations_only 0.1058
_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 2.257 0.240 10 0 "[ . 1]"
1 2 G 0.260 0.079 4 0 "[ . 1]"
1 3 C 0.000 0.000 . 0 "[ . 1]"
1 4 A 0.000 0.000 . 0 "[ . 1]"
1 5 C 0.000 0.000 . 0 "[ . 1]"
1 6 C 0.101 0.066 5 0 "[ . 1]"
1 7 U 0.235 0.066 5 0 "[ . 1]"
1 8 C 0.854 0.153 7 0 "[ . 1]"
1 9 C 5.437 0.277 1 0 "[ . 1]"
1 10 U 7.686 0.381 3 0 "[ . 1]"
1 11 C 3.051 0.381 3 0 "[ . 1]"
1 12 G 0.681 0.208 4 0 "[ . 1]"
1 13 C 2.396 0.208 4 0 "[ . 1]"
1 14 G 2.422 0.150 7 0 "[ . 1]"
1 15 G 0.000 0.000 . 0 "[ . 1]"
1 16 U 0.659 0.100 8 0 "[ . 1]"
1 17 G 1.182 0.155 2 0 "[ . 1]"
1 18 C 0.393 0.031 5 0 "[ . 1]"
1 19 C 3.297 0.216 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 1 6 C H2' 1 7 U H5 4.500 4.000 5.500 4.267 3.934 4.771 0.066 5 0 "[ . 1]" 4
2 1 6 C H2' 1 7 U H6 2.400 . 2.900 2.756 2.299 2.919 0.019 9 0 "[ . 1]" 4
3 1 6 C H3' 1 7 U H5 3.900 2.700 4.700 3.644 3.396 4.172 . 0 0 "[ . 1]" 4
4 1 6 C H2' 1 7 U H1' 4.100 2.900 4.900 3.509 3.026 3.986 . 0 0 "[ . 1]" 4
5 1 6 C H6 1 7 U H5 5.000 3.500 6.000 4.576 3.711 5.516 . 0 0 "[ . 1]" 4
6 1 7 U H5 1 8 C H5 4.000 2.800 4.800 4.569 4.136 4.833 0.033 9 0 "[ . 1]" 4
7 1 7 U H2' 1 8 C H1' 4.500 3.100 5.400 3.431 3.270 3.782 . 0 0 "[ . 1]" 4
8 1 7 U H2' 1 8 C H6 2.500 . 3.000 2.790 2.336 3.043 0.043 7 0 "[ . 1]" 4
9 1 7 U H1' 1 8 C H6 4.500 3.000 6.000 5.561 5.080 5.772 . 0 0 "[ . 1]" 4
10 1 7 U H3' 1 8 C H6 3.000 . 4.000 3.314 3.032 3.635 . 0 0 "[ . 1]" 4
11 1 7 U H3' 1 8 C H5 3.500 2.300 4.700 3.920 3.748 4.369 . 0 0 "[ . 1]" 4
12 1 8 C Q5' 1 9 C H6 4.500 3.100 5.400 4.783 4.581 4.868 . 0 0 "[ . 1]" 4
13 1 8 C Q5' 1 9 C H5 5.000 3.200 6.800 4.102 3.949 4.264 . 0 0 "[ . 1]" 4
14 1 8 C H5 1 9 C H5 3.800 2.700 4.600 4.347 3.626 4.649 0.049 5 0 "[ . 1]" 4
15 1 8 C H6 1 9 C H5 4.000 2.800 4.800 3.551 2.953 3.870 . 0 0 "[ . 1]" 4
16 1 8 C H2' 1 9 C H1' 4.200 2.900 5.000 4.697 3.597 5.153 0.153 7 0 "[ . 1]" 4
17 1 8 C H2' 1 9 C H6 2.700 . 3.200 3.148 2.965 3.258 0.058 8 0 "[ . 1]" 4
18 1 8 C H3' 1 9 C H6 3.000 2.100 3.600 2.833 2.689 3.031 . 0 0 "[ . 1]" 4
19 1 8 C H4' 1 9 C H6 4.700 3.300 5.600 5.608 5.500 5.671 0.071 3 0 "[ . 1]" 4
20 1 9 C H2' 1 10 U H6 3.200 2.200 3.800 3.867 3.482 4.049 0.249 4 0 "[ . 1]" 4
21 1 9 C H4' 1 10 U H6 4.200 2.900 5.000 5.155 5.089 5.253 0.253 9 0 "[ . 1]" 4
22 1 9 C H3' 1 10 U H6 4.500 3.100 5.400 2.903 2.823 3.054 0.277 1 0 "[ . 1]" 4
23 1 9 C H6 1 10 U H5 4.700 3.300 5.600 4.804 4.147 5.456 . 0 0 "[ . 1]" 4
24 1 9 C H3' 1 10 U H5 4.500 3.000 6.000 3.465 2.964 4.022 0.036 8 0 "[ . 1]" 4
25 1 9 C H5 1 10 U H5 5.000 3.500 6.500 5.788 5.151 6.471 . 0 0 "[ . 1]" 4
26 1 10 U Q5' 1 11 C H5 4.800 3.400 5.800 3.918 3.019 4.982 0.381 3 0 "[ . 1]" 4
27 1 10 U Q5' 1 11 C H6 4.200 2.900 5.000 3.278 2.614 4.167 0.286 8 0 "[ . 1]" 4
28 1 10 U H1' 1 11 C Q5' 4.500 3.100 5.400 4.869 3.577 5.094 . 0 0 "[ . 1]" 4
29 1 10 U H1' 1 11 C H6 4.500 3.150 5.850 5.224 4.249 5.886 0.036 3 0 "[ . 1]" 4
30 1 10 U H1' 1 11 C H5 4.500 3.000 6.000 4.104 2.941 5.304 0.059 2 0 "[ . 1]" 4
31 1 10 U H3' 1 11 C H6 3.300 2.300 4.000 3.615 2.510 4.234 0.234 2 0 "[ . 1]" 4
32 1 10 U H3' 1 11 C H5 5.000 3.500 6.500 4.365 3.557 5.060 . 0 0 "[ . 1]" 4
33 1 10 U H4' 1 11 C H5 3.500 2.100 4.200 2.382 2.155 3.210 . 0 0 "[ . 1]" 4
34 1 10 U H4' 1 11 C H6 3.400 . 4.100 2.503 2.114 3.163 . 0 0 "[ . 1]" 4
35 1 11 C Q5' 1 12 G H8 4.600 3.200 5.500 4.090 3.181 4.950 0.019 4 0 "[ . 1]" 4
36 1 11 C H3' 1 12 G H8 4.500 3.100 5.400 5.108 4.294 5.431 0.031 6 0 "[ . 1]" 4
37 1 12 G H8 1 13 C H5 5.500 3.800 6.600 5.983 5.270 6.399 . 0 0 "[ . 1]" 4
38 1 12 G H1' 1 13 C H5 3.500 2.400 4.200 3.941 3.378 4.230 0.030 9 0 "[ . 1]" 4
39 1 12 G H1' 1 13 C H6 3.000 2.100 3.600 2.826 2.478 3.426 . 0 0 "[ . 1]" 4
40 1 12 G H8 1 13 C H6 4.500 3.100 5.400 5.432 5.249 5.608 0.208 4 0 "[ . 1]" 4
41 1 12 G H3' 1 13 C H6 4.500 3.100 5.400 4.983 3.446 5.426 0.026 7 0 "[ . 1]" 4
42 1 13 C H1' 1 14 G H8 4.000 2.800 5.200 5.223 4.987 5.322 0.122 5 0 "[ . 1]" 4
43 1 13 C H5 1 14 G H8 4.500 3.200 5.400 5.523 5.482 5.550 0.150 7 0 "[ . 1]" 4
44 1 13 C H2' 1 14 G H1' 3.900 2.700 4.700 3.154 2.708 3.663 . 0 0 "[ . 1]" 4
45 1 13 C H2' 1 14 G H8 3.500 2.400 4.200 2.597 2.350 2.768 0.050 4 0 "[ . 1]" 4
46 1 13 C H3' 1 14 G H8 2.800 . 3.400 2.481 2.192 2.996 . 0 0 "[ . 1]" 4
47 1 1 G H1' 1 1 G Q5' 4.700 3.300 5.600 4.247 4.238 4.255 . 0 0 "[ . 1]" 4
48 1 1 G Q5' 1 1 G H8 3.400 2.400 4.100 3.074 2.970 3.334 . 0 0 "[ . 1]" 4
49 1 1 G H1' 1 1 G H5' 4.200 2.900 5.000 4.538 4.528 4.551 . 0 0 "[ . 1]" 4
50 1 1 G H5' 1 1 G H8 4.300 3.000 5.200 3.126 3.017 3.398 . 0 0 "[ . 1]" 4
51 1 1 G H2' 1 1 G H5' 3.900 2.700 4.700 4.926 4.890 4.940 0.240 10 0 "[ . 1]" 4
52 1 1 G H1' 1 1 G H8 4.200 2.900 5.000 3.686 3.676 3.699 . 0 0 "[ . 1]" 4
53 1 1 G H1' 1 1 G H2' 3.400 2.400 4.100 2.723 2.711 2.759 . 0 0 "[ . 1]" 4
54 1 1 G H1' 1 1 G H4' 3.600 2.500 4.300 3.319 3.205 3.353 . 0 0 "[ . 1]" 4
55 1 1 G H2' 1 1 G H8 4.300 3.000 5.200 3.973 3.931 4.002 . 0 0 "[ . 1]" 4
56 1 1 G H4' 1 1 G H8 4.600 3.200 5.500 4.418 4.360 4.563 . 0 0 "[ . 1]" 4
57 1 1 G H2' 1 1 G H4' 3.600 2.500 4.300 3.846 3.838 3.854 . 0 0 "[ . 1]" 4
58 1 2 G H1' 1 2 G H8 4.000 2.800 4.800 3.738 3.729 3.751 . 0 0 "[ . 1]" 4
59 1 2 G H1' 1 2 G H2' 3.000 2.100 3.600 2.776 2.756 2.790 . 0 0 "[ . 1]" 4
60 1 2 G H1' 1 2 G H3' 4.100 2.900 4.900 3.838 3.823 3.848 . 0 0 "[ . 1]" 4
61 1 2 G H1' 1 2 G Q5' 4.700 3.300 5.600 4.457 4.445 4.481 . 0 0 "[ . 1]" 4
62 1 2 G H2' 1 2 G H8 3.400 2.400 4.100 3.881 3.810 3.907 . 0 0 "[ . 1]" 4
63 1 2 G H3' 1 2 G H8 4.100 2.900 4.900 3.247 3.102 3.305 . 0 0 "[ . 1]" 4
64 1 2 G H5' 1 2 G H8 3.500 2.400 4.200 4.189 3.986 4.279 0.079 4 0 "[ . 1]" 4
65 1 3 C H1' 1 3 C H2' 3.100 2.200 3.700 2.780 2.768 2.796 . 0 0 "[ . 1]" 4
66 1 3 C H1' 1 3 C H5 6.200 4.300 7.400 5.308 5.300 5.317 . 0 0 "[ . 1]" 4
67 1 3 C H1' 1 3 C H6 4.000 2.800 4.800 3.610 3.603 3.614 . 0 0 "[ . 1]" 4
68 1 3 C H1' 1 3 C H3' 4.200 2.900 5.000 3.831 3.826 3.835 . 0 0 "[ . 1]" 4
69 1 3 C H1' 1 3 C H4' 3.600 2.500 4.300 3.256 3.174 3.312 . 0 0 "[ . 1]" 4
70 1 3 C H2' 1 3 C H6 3.400 2.300 4.100 3.692 3.678 3.706 . 0 0 "[ . 1]" 4
71 1 3 C H3' 1 3 C H6 3.000 2.100 3.600 3.001 2.916 3.137 . 0 0 "[ . 1]" 4
72 1 3 C H4' 1 3 C H6 4.000 2.800 4.800 4.188 4.121 4.284 . 0 0 "[ . 1]" 4
73 1 4 A H1' 1 4 A Q5' 5.000 3.500 6.000 4.448 4.431 4.462 . 0 0 "[ . 1]" 4
74 1 4 A H1' 1 4 A H4' 3.800 2.700 4.600 3.278 3.210 3.350 . 0 0 "[ . 1]" 4
75 1 4 A H1' 1 4 A H2 4.500 3.200 5.400 4.671 4.659 4.685 . 0 0 "[ . 1]" 4
76 1 4 A H1' 1 4 A H8 4.200 2.900 5.000 3.776 3.771 3.782 . 0 0 "[ . 1]" 4
77 1 4 A H1' 1 4 A H2' 3.300 2.300 4.000 2.785 2.770 2.796 . 0 0 "[ . 1]" 4
78 1 4 A H1' 1 4 A H3' 4.500 3.200 5.400 3.833 3.826 3.838 . 0 0 "[ . 1]" 4
79 1 4 A H3' 1 4 A H8 3.600 2.500 4.300 3.127 3.020 3.209 . 0 0 "[ . 1]" 4
80 1 5 C Q5' 1 5 C H6 4.000 2.800 4.800 3.447 3.391 3.507 . 0 0 "[ . 1]" 4
81 1 5 C H4' 1 5 C H6 4.300 3.000 5.200 4.100 4.069 4.135 . 0 0 "[ . 1]" 4
82 1 5 C H1' 1 5 C Q5' 4.400 3.100 5.300 4.462 4.456 4.473 . 0 0 "[ . 1]" 4
83 1 5 C H5 1 5 C Q5' 6.200 4.300 7.400 5.468 5.400 5.537 . 0 0 "[ . 1]" 4
84 1 5 C H1' 1 5 C H6 3.900 2.700 4.700 3.616 3.607 3.626 . 0 0 "[ . 1]" 4
85 1 5 C H1' 1 5 C H2' 2.700 . 3.200 2.776 2.770 2.784 . 0 0 "[ . 1]" 4
86 1 5 C H1' 1 5 C H3' 3.700 2.600 4.400 3.834 3.827 3.843 . 0 0 "[ . 1]" 4
87 1 5 C H2' 1 5 C H6 3.900 2.700 4.700 3.655 3.625 3.693 . 0 0 "[ . 1]" 4
88 1 5 C H3' 1 5 C H6 2.900 . 3.500 2.862 2.779 2.937 . 0 0 "[ . 1]" 4
89 1 6 C H1' 1 6 C H4' 3.900 2.700 4.700 3.387 3.325 3.464 . 0 0 "[ . 1]" 4
90 1 6 C H4' 1 6 C H6 4.000 2.800 4.800 4.010 3.910 4.102 . 0 0 "[ . 1]" 4
91 1 6 C H1' 1 6 C H6 3.700 2.600 4.400 3.616 3.610 3.623 . 0 0 "[ . 1]" 4
92 1 6 C H1' 1 6 C H2' 2.800 . 3.400 2.769 2.749 2.786 . 0 0 "[ . 1]" 4
93 1 6 C H1' 1 6 C H3' 3.400 2.400 4.100 3.845 3.836 3.856 . 0 0 "[ . 1]" 4
94 1 6 C H1' 1 6 C Q5' 4.500 3.100 5.400 4.469 4.449 4.482 . 0 0 "[ . 1]" 4
95 1 14 G H1' 1 14 G H8 4.100 2.900 4.900 3.731 3.716 3.747 . 0 0 "[ . 1]" 4
96 1 14 G H1' 1 14 G H2' 3.300 2.300 4.000 2.770 2.730 2.802 . 0 0 "[ . 1]" 4
97 1 14 G H2' 1 14 G H8 3.200 2.200 3.800 3.862 3.842 3.885 0.085 4 0 "[ . 1]" 4
98 1 15 G H1' 1 15 G H8 4.400 3.100 5.300 3.776 3.772 3.781 . 0 0 "[ . 1]" 4
99 1 15 G H2' 1 15 G H8 3.700 2.500 4.400 3.810 3.778 3.831 . 0 0 "[ . 1]" 4
100 1 15 G H3' 1 15 G H8 3.900 2.700 4.700 2.928 2.861 2.972 . 0 0 "[ . 1]" 4
101 1 15 G H1' 1 15 G H2' 2.600 . 3.100 2.739 2.724 2.749 . 0 0 "[ . 1]" 4
102 1 15 G H1' 1 15 G H3' 3.700 2.500 4.400 3.816 3.809 3.824 . 0 0 "[ . 1]" 4
103 1 15 G Q5' 1 15 G H8 4.000 2.800 4.800 3.403 3.240 3.530 . 0 0 "[ . 1]" 4
104 1 16 U H1' 1 16 U Q5' 4.700 3.300 5.600 4.495 4.486 4.501 . 0 0 "[ . 1]" 4
105 1 16 U Q5' 1 16 U H6 4.000 2.800 4.800 3.173 3.121 3.231 . 0 0 "[ . 1]" 4
106 1 16 U H1' 1 16 U H5 7.300 5.100 8.800 5.312 5.307 5.315 . 0 0 "[ . 1]" 4
107 1 16 U H1' 1 16 U H6 4.000 2.800 4.800 3.604 3.600 3.609 . 0 0 "[ . 1]" 4
108 1 16 U H1' 1 16 U H2' 3.400 2.400 4.100 2.744 2.736 2.753 . 0 0 "[ . 1]" 4
109 1 16 U H3' 1 16 U H5 3.800 2.700 4.600 4.666 4.649 4.700 0.100 8 0 "[ . 1]" 4
110 1 16 U H3' 1 16 U H6 3.200 2.200 3.800 2.713 2.699 2.739 . 0 0 "[ . 1]" 4
111 1 17 G H3' 1 17 G H8 3.000 2.100 3.600 3.142 2.987 3.213 . 0 0 "[ . 1]" 4
112 1 17 G H4' 1 17 G H8 3.600 2.500 4.300 4.418 4.370 4.455 0.155 2 0 "[ . 1]" 4
113 1 17 G H1' 1 17 G H8 4.000 2.800 4.800 3.739 3.722 3.766 . 0 0 "[ . 1]" 4
114 1 17 G H1' 1 17 G H2' 2.800 . 3.400 2.774 2.750 2.791 . 0 0 "[ . 1]" 4
115 1 17 G H1' 1 17 G H3' 3.600 2.500 4.300 3.832 3.819 3.841 . 0 0 "[ . 1]" 4
116 1 17 G H2' 1 17 G H8 3.500 2.400 4.200 3.807 3.777 3.834 . 0 0 "[ . 1]" 4
117 1 18 C H1' 1 18 C Q5' 4.300 3.500 5.200 4.427 4.419 4.442 . 0 0 "[ . 1]" 4
118 1 18 C Q5' 1 18 C H6 3.500 2.400 4.200 3.684 3.637 3.718 . 0 0 "[ . 1]" 4
119 1 18 C H1' 1 18 C H4' 3.500 2.400 4.200 3.188 3.168 3.226 . 0 0 "[ . 1]" 4
120 1 18 C H4' 1 18 C H6 3.500 2.400 4.200 4.215 4.195 4.230 0.030 5 0 "[ . 1]" 4
121 1 18 C H1' 1 18 C H6 3.800 2.700 4.600 3.601 3.595 3.610 . 0 0 "[ . 1]" 4
122 1 18 C H3' 1 18 C H5 4.800 3.400 5.800 5.066 4.976 5.138 . 0 0 "[ . 1]" 4
123 1 18 C H1' 1 18 C H3' 3.200 2.200 3.800 3.824 3.808 3.831 0.031 5 0 "[ . 1]" 4
124 1 18 C H1' 1 18 C H2' 2.700 . 3.200 2.797 2.792 2.805 . 0 0 "[ . 1]" 4
125 1 18 C H3' 1 18 C H6 2.800 . 3.400 3.021 2.948 3.080 . 0 0 "[ . 1]" 4
126 1 18 C H2' 1 18 C H6 3.600 2.500 4.300 3.695 3.668 3.711 . 0 0 "[ . 1]" 4
127 1 19 C Q5' 1 19 C H6 4.000 2.800 4.800 3.294 3.174 3.374 . 0 0 "[ . 1]" 4
128 1 19 C H1' 1 19 C H6 4.000 2.800 4.800 3.599 3.595 3.604 . 0 0 "[ . 1]" 4
129 1 19 C H1' 1 19 C H2' 2.600 . 3.100 2.766 2.751 2.776 . 0 0 "[ . 1]" 4
130 1 19 C H1' 1 19 C H3' 3.100 2.200 3.700 3.829 3.823 3.831 0.131 10 0 "[ . 1]" 4
131 1 19 C H2' 1 19 C H6 2.800 . 3.400 3.601 3.586 3.616 0.216 3 0 "[ . 1]" 4
132 1 19 C H3' 1 19 C H6 2.800 . 3.400 2.869 2.798 2.910 . 0 0 "[ . 1]" 4
133 1 19 C H4' 1 19 C H6 4.000 2.800 4.800 4.037 3.968 4.073 . 0 0 "[ . 1]" 4
134 1 19 C H1' 1 19 C H4' 3.500 2.400 4.200 3.355 3.314 3.411 . 0 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 61
_Distance_constraint_stats_list.Viol_count 115
_Distance_constraint_stats_list.Viol_total 113.718
_Distance_constraint_stats_list.Viol_max 0.519
_Distance_constraint_stats_list.Viol_rms 0.0665
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0186
_Distance_constraint_stats_list.Viol_average_violations_only 0.0989
_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 6.275 0.519 3 1 "[ + . 1]"
1 2 G 6.492 0.519 3 1 "[ + . 1]"
1 3 C 0.619 0.064 8 0 "[ . 1]"
1 4 A 2.542 0.143 9 0 "[ . 1]"
1 5 C 1.214 0.130 4 0 "[ . 1]"
1 6 C 0.184 0.058 8 0 "[ . 1]"
1 14 G 0.712 0.121 2 0 "[ . 1]"
1 15 G 0.725 0.121 2 0 "[ . 1]"
1 16 U 0.551 0.102 7 0 "[ . 1]"
1 17 G 1.647 0.143 9 0 "[ . 1]"
1 18 C 0.891 0.085 8 0 "[ . 1]"
1 19 C 0.891 0.085 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 1 G H1' 1 2 G H8 3.500 2.400 4.200 4.680 4.648 4.719 0.519 3 1 "[ + . 1]" 5
2 1 1 G H2' 1 2 G H1' 4.600 3.200 5.500 3.950 3.714 4.632 . 0 0 "[ . 1]" 5
3 1 1 G H2' 1 2 G H8 3.200 2.200 3.800 2.053 2.035 2.076 0.165 8 0 "[ . 1]" 5
4 1 2 G H1' 1 3 C H5 6.700 4.700 8.000 5.676 5.575 5.772 . 0 0 "[ . 1]" 5
5 1 2 G H1' 1 3 C H6 5.100 3.600 6.100 4.905 4.844 4.965 . 0 0 "[ . 1]" 5
6 1 2 G H8 1 3 C H5 4.300 3.000 5.200 4.315 4.039 4.538 . 0 0 "[ . 1]" 5
7 1 2 G H2' 1 3 C H5 5.000 3.500 6.000 3.541 3.440 3.763 0.060 2 0 "[ . 1]" 5
8 1 2 G H2' 1 3 C H6 2.700 . 3.200 2.205 2.170 2.302 . 0 0 "[ . 1]" 5
9 1 2 G H3' 1 3 C H5 4.500 3.200 5.400 3.937 3.790 4.167 . 0 0 "[ . 1]" 5
10 1 3 C H1' 1 4 A H1' 5.600 3.900 6.700 5.921 5.744 6.149 . 0 0 "[ . 1]" 5
11 1 3 C H1' 1 4 A H8 4.000 2.800 4.800 4.840 4.808 4.864 0.064 8 0 "[ . 1]" 5
12 1 3 C H6 1 4 A H8 5.500 3.800 6.600 4.895 4.692 5.216 . 0 0 "[ . 1]" 5
13 1 3 C H3' 1 4 A H8 3.500 2.400 4.200 3.288 3.222 3.394 . 0 0 "[ . 1]" 5
14 1 4 A H1' 1 5 C H5 5.800 4.100 7.000 5.549 5.425 5.655 . 0 0 "[ . 1]" 5
15 1 4 A H1' 1 5 C H6 4.200 2.900 5.000 4.956 4.918 5.011 0.011 9 0 "[ . 1]" 5
16 1 4 A H2 1 5 C H1' 3.400 2.400 4.100 4.022 3.917 4.127 0.027 6 0 "[ . 1]" 5
17 1 4 A H2 1 5 C H3' 7.400 5.200 8.900 7.524 7.437 7.576 . 0 0 "[ . 1]" 5
18 1 4 A H2' 1 5 C H1' 3.600 2.500 4.300 3.939 3.851 4.019 . 0 0 "[ . 1]" 5
19 1 4 A H2 1 16 U H2' 6.900 4.800 8.300 5.669 5.416 5.768 . 0 0 "[ . 1]" 5
20 1 4 A H2 1 17 G H1' 3.500 2.400 4.200 3.840 3.750 3.917 . 0 0 "[ . 1]" 5
21 1 4 A H2 1 17 G H2' 5.000 3.500 6.000 6.111 6.070 6.143 0.143 9 0 "[ . 1]" 5
22 1 4 A H2 1 17 G H3' 6.700 4.700 8.000 7.509 7.455 7.566 . 0 0 "[ . 1]" 5
23 1 4 A H8 1 5 C H5 4.400 3.100 5.300 3.676 3.480 3.858 . 0 0 "[ . 1]" 5
24 1 4 A H8 1 5 C H6 4.900 3.400 5.900 4.842 4.633 5.002 . 0 0 "[ . 1]" 5
25 1 4 A H2' 1 5 C H5 4.600 3.200 5.500 3.440 3.334 3.586 . 0 0 "[ . 1]" 5
26 1 4 A H2' 1 5 C H6 3.100 2.200 3.700 2.203 2.180 2.246 0.020 8 0 "[ . 1]" 5
27 1 4 A H3' 1 5 C H5 5.000 3.500 6.000 3.477 3.431 3.537 0.069 1 0 "[ . 1]" 5
28 1 4 A H3' 1 5 C H6 4.500 3.200 5.400 3.144 3.070 3.194 0.130 4 0 "[ . 1]" 5
29 1 5 C H1' 1 6 C H6 4.500 3.300 5.400 5.007 4.927 5.122 . 0 0 "[ . 1]" 5
30 1 5 C H5 1 6 C H5 4.400 3.100 5.300 4.375 3.693 4.635 . 0 0 "[ . 1]" 5
31 1 5 C H2' 1 6 C H1' 4.000 2.800 4.800 4.039 3.819 4.184 . 0 0 "[ . 1]" 5
32 1 5 C H2' 1 6 C H5 3.500 2.400 4.200 3.105 2.917 3.486 . 0 0 "[ . 1]" 5
33 1 5 C H3' 1 6 C H6 2.700 . 3.200 3.183 2.935 3.258 0.058 8 0 "[ . 1]" 5
34 1 14 G H1' 1 15 G H8 5.600 3.900 6.700 5.087 5.052 5.133 . 0 0 "[ . 1]" 5
35 1 14 G H8 1 15 G H8 4.700 3.300 5.600 5.309 5.029 5.555 . 0 0 "[ . 1]" 5
36 1 14 G H2' 1 15 G H8 3.500 2.400 4.200 2.329 2.279 2.366 0.121 2 0 "[ . 1]" 5
37 1 15 G H8 1 16 U H5 4.600 3.200 5.500 4.001 3.881 4.162 . 0 0 "[ . 1]" 5
38 1 15 G H8 1 16 U H6 6.000 4.200 7.200 5.265 5.121 5.378 . 0 0 "[ . 1]" 5
39 1 15 G H2' 1 16 U H5 4.100 2.900 4.900 3.074 2.887 3.257 0.013 4 0 "[ . 1]" 5
40 1 15 G H2' 1 16 U H6 2.600 . 3.100 2.218 2.178 2.287 . 0 0 "[ . 1]" 5
41 1 15 G H2' 1 16 U H1' 4.500 3.100 5.400 4.118 4.005 4.266 . 0 0 "[ . 1]" 5
42 1 16 U H1' 1 17 G H1' 4.800 3.400 5.800 5.371 5.195 5.553 . 0 0 "[ . 1]" 5
43 1 16 U H1' 1 17 G H8 4.500 3.100 5.400 4.865 4.842 4.911 . 0 0 "[ . 1]" 5
44 1 15 G H1' 1 16 U H5 4.900 3.400 5.900 5.342 5.176 5.438 . 0 0 "[ . 1]" 5
45 1 16 U H2' 1 17 G H1' 4.500 3.200 5.400 3.725 3.573 3.870 . 0 0 "[ . 1]" 5
46 1 16 U H2' 1 17 G H8 3.400 2.400 4.100 2.346 2.298 2.376 0.102 7 0 "[ . 1]" 5
47 1 17 G H1' 1 18 C H1' 5.500 3.900 6.600 5.342 5.258 5.507 . 0 0 "[ . 1]" 5
48 1 17 G H1' 1 18 C H5 6.000 4.200 7.200 5.811 5.696 5.915 . 0 0 "[ . 1]" 5
49 1 17 G H1' 1 18 C H6 4.200 2.900 5.000 4.897 4.812 4.959 . 0 0 "[ . 1]" 5
50 1 17 G H8 1 18 C H5 5.200 3.600 6.200 4.050 3.870 4.230 . 0 0 "[ . 1]" 5
51 1 17 G H2' 1 18 C H1' 4.300 3.000 5.200 3.866 3.798 3.912 . 0 0 "[ . 1]" 5
52 1 17 G H2' 1 18 C H5 5.000 3.500 6.000 3.802 3.717 3.924 . 0 0 "[ . 1]" 5
53 1 17 G H2' 1 18 C H6 2.800 . 3.400 2.228 2.163 2.328 . 0 0 "[ . 1]" 5
54 1 17 G H3' 1 18 C H6 3.600 2.500 4.300 3.264 3.194 3.332 . 0 0 "[ . 1]" 5
55 1 18 C H1' 1 19 C H6 4.300 3.000 5.200 4.931 4.900 4.984 . 0 0 "[ . 1]" 5
56 1 18 C H1' 1 19 C H3' 6.100 4.300 7.300 7.197 6.908 7.282 . 0 0 "[ . 1]" 5
57 1 18 C H5 1 19 C H5 4.000 2.800 4.800 4.793 4.643 4.858 0.058 1 0 "[ . 1]" 5
58 1 18 C H3' 1 19 C H5 4.700 3.300 4.800 3.554 3.465 3.759 . 0 0 "[ . 1]" 5
59 1 18 C H3' 1 19 C H6 2.800 . 3.400 3.466 3.426 3.485 0.085 8 0 "[ . 1]" 5
60 1 18 C H2' 1 19 C H1' 4.600 3.200 5.500 4.136 3.881 4.259 . 0 0 "[ . 1]" 5
61 1 18 C H2' 1 19 C H6 2.400 . 2.900 2.202 2.172 2.248 . 0 0 "[ . 1]" 5
stop_
save_
save_distance_constraint_statistics_6
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 6
_Distance_constraint_stats_list.Constraint_count 29
_Distance_constraint_stats_list.Viol_count 152
_Distance_constraint_stats_list.Viol_total 110.251
_Distance_constraint_stats_list.Viol_max 0.211
_Distance_constraint_stats_list.Viol_rms 0.0587
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0380
_Distance_constraint_stats_list.Viol_average_violations_only 0.0725
_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 1.977 0.194 3 0 "[ . 1]"
1 2 G 2.105 0.201 5 0 "[ . 1]"
1 3 C 0.725 0.147 5 0 "[ . 1]"
1 4 A 1.482 0.200 9 0 "[ . 1]"
1 5 C 2.461 0.202 5 0 "[ . 1]"
1 6 C 2.275 0.211 8 0 "[ . 1]"
1 14 G 2.275 0.211 8 0 "[ . 1]"
1 15 G 2.461 0.202 5 0 "[ . 1]"
1 16 U 1.482 0.200 9 0 "[ . 1]"
1 17 G 0.725 0.147 5 0 "[ . 1]"
1 18 C 2.105 0.201 5 0 "[ . 1]"
1 19 C 1.977 0.194 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 1 1 G O6 1 19 C Q4 1.830 . 1.930 1.637 1.536 1.743 0.194 3 0 "[ . 1]" 6
2 1 1 G H1 1 19 C N3 1.850 . 1.950 1.743 1.712 1.770 0.038 10 0 "[ . 1]" 6
3 1 1 G Q2 1 19 C O2 1.920 . 2.020 1.740 1.634 1.815 0.186 7 0 "[ . 1]" 6
4 1 1 G N2 1 19 C O2 2.880 2.680 3.080 2.741 2.598 2.820 0.082 7 0 "[ . 1]" 6
5 1 1 G C1' 1 19 C C1' 10.730 10.530 10.930 10.593 10.503 10.707 0.027 7 0 "[ . 1]" 6
6 1 2 G O6 1 18 C Q4 1.830 . 1.930 1.737 1.671 1.769 0.059 7 0 "[ . 1]" 6
7 1 2 G H1 1 18 C N3 1.850 . 1.950 1.756 1.725 1.791 0.025 3 0 "[ . 1]" 6
8 1 2 G Q2 1 18 C O2 1.920 . 2.020 1.663 1.619 1.799 0.201 5 0 "[ . 1]" 6
9 1 2 G N2 1 18 C O2 2.880 2.680 3.080 2.672 2.622 2.806 0.058 5 0 "[ . 1]" 6
10 1 2 G C1' 1 18 C C1' 10.730 10.530 10.930 10.519 10.469 10.602 0.061 4 0 "[ . 1]" 6
11 1 3 C Q4 1 17 G O6 1.830 . 1.930 1.741 1.699 1.781 0.031 9 0 "[ . 1]" 6
12 1 3 C N3 1 17 G H1 1.850 . 1.950 1.803 1.757 1.840 . 0 0 "[ . 1]" 6
13 1 3 C O2 1 17 G Q2 1.920 . 2.020 1.761 1.673 1.830 0.147 5 0 "[ . 1]" 6
14 1 3 C O2 1 17 G N2 2.880 2.680 3.080 2.753 2.638 2.845 0.042 5 0 "[ . 1]" 6
15 1 3 C C1' 1 17 G C1' 10.730 10.530 10.930 10.684 10.572 10.768 . 0 0 "[ . 1]" 6
16 1 4 A Q6 1 16 U O4 1.910 . 2.010 1.691 1.610 1.794 0.200 9 0 "[ . 1]" 6
17 1 4 A N1 1 16 U N3 2.900 2.800 3.000 2.939 2.832 3.013 0.013 5 0 "[ . 1]" 6
18 1 4 A C2 1 16 U O2 3.750 3.550 3.950 3.882 3.660 3.945 . 0 0 "[ . 1]" 6
19 1 4 A C1' 1 16 U C1' 10.730 10.530 10.930 10.939 10.745 11.008 0.078 4 0 "[ . 1]" 6
20 1 5 C Q4 1 15 G O6 1.830 . 1.930 1.651 1.528 1.739 0.202 5 0 "[ . 1]" 6
21 1 5 C N3 1 15 G H1 1.850 . 1.950 1.725 1.686 1.761 0.064 10 0 "[ . 1]" 6
22 1 5 C O2 1 15 G Q2 1.920 . 2.020 1.693 1.642 1.816 0.178 7 0 "[ . 1]" 6
23 1 5 C O2 1 15 G N2 2.880 2.680 3.080 2.691 2.608 2.827 0.072 7 0 "[ . 1]" 6
24 1 5 C C1' 1 15 G C1' 10.730 10.530 10.930 10.603 10.536 10.653 . 0 0 "[ . 1]" 6
25 1 6 C Q4 1 14 G O6 1.830 . 1.930 1.611 1.519 1.738 0.211 8 0 "[ . 1]" 6
26 1 6 C N3 1 14 G H1 1.850 . 1.950 1.734 1.677 1.781 0.073 6 0 "[ . 1]" 6
27 1 6 C O2 1 14 G Q2 1.920 . 2.020 1.746 1.640 1.859 0.180 4 0 "[ . 1]" 6
28 1 6 C O2 1 14 G N2 2.880 2.680 3.080 2.745 2.654 2.863 0.026 4 0 "[ . 1]" 6
29 1 6 C C1' 1 14 G C1' 10.730 10.530 10.930 10.664 10.518 10.830 0.012 1 0 "[ . 1]" 6
stop_
save_
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