NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
386590 |
1lux   |
5530 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1lux
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 28
_Distance_constraint_stats_list.Viol_count 50
_Distance_constraint_stats_list.Viol_total 16.899
_Distance_constraint_stats_list.Viol_max 0.474
_Distance_constraint_stats_list.Viol_rms 0.0418
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0060
_Distance_constraint_stats_list.Viol_average_violations_only 0.0338
_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 C 0.000 0.000 . 0 "[ . 1]"
1 2 C 1.484 0.474 4 0 "[ . 1]"
1 3 A 1.424 0.474 4 0 "[ . 1]"
1 4 G 0.184 0.025 1 0 "[ . 1]"
1 5 A 0.135 0.025 1 0 "[ . 1]"
1 13 U 0.000 0.000 . 0 "[ . 1]"
1 15 U 0.000 0.000 . 0 "[ . 1]"
1 16 G 0.083 0.013 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 5 A H2 1 13 U H3 . . 3.500 2.988 2.753 3.161 . 0 0 "[ . 1]" 1
2 1 5 A H61 1 13 U H3 . . 4.500 2.230 1.951 2.594 . 0 0 "[ . 1]" 1
3 1 5 A H62 1 13 U H3 . . 4.500 3.776 3.530 4.095 . 0 0 "[ . 1]" 1
4 1 4 G H22 1 15 U H3 . . 6.000 4.523 4.140 4.959 . 0 0 "[ . 1]" 1
5 1 3 A H61 1 15 U H3 . . 3.500 2.346 1.898 2.656 . 0 0 "[ . 1]" 1
6 1 3 A H2 1 15 U H3 . . 3.500 2.976 2.732 3.305 . 0 0 "[ . 1]" 1
7 1 3 A H62 1 15 U H3 . . 4.500 3.890 3.503 4.157 . 0 0 "[ . 1]" 1
8 1 15 U H3 1 16 G H1' . . 6.000 4.837 4.555 5.197 . 0 0 "[ . 1]" 1
9 1 15 U H1' 1 15 U H3 . . 6.000 4.570 4.542 4.602 . 0 0 "[ . 1]" 1
10 1 2 C H42 1 16 G H1 . . 3.500 3.506 3.501 3.513 0.013 3 0 "[ . 1]" 1
11 1 4 G H1 1 4 G H22 . . 3.500 3.505 3.502 3.507 0.007 3 0 "[ . 1]" 1
12 1 16 G H1 1 16 G H22 . . 3.500 3.502 3.501 3.504 0.004 1 0 "[ . 1]" 1
13 1 4 G H1 1 5 A H2 . . 4.500 4.309 4.031 4.511 0.011 9 0 "[ . 1]" 1
14 1 3 A H2 1 16 G H1 . . 6.000 4.928 4.626 5.246 . 0 0 "[ . 1]" 1
15 1 2 C H41 1 16 G H1 . . 3.500 1.909 1.893 1.925 . 0 0 "[ . 1]" 1
16 1 4 G H1 1 4 G H21 . . 3.500 2.245 2.241 2.247 . 0 0 "[ . 1]" 1
17 1 4 G H1 1 5 A H1' . . 4.500 4.507 4.450 4.525 0.025 1 0 "[ . 1]" 1
18 1 4 G H1 1 15 U H1' . . 6.000 4.923 4.444 5.418 . 0 0 "[ . 1]" 1
19 1 4 G H1 1 15 U H5 . . 6.000 4.229 4.033 4.500 . 0 0 "[ . 1]" 1
20 1 2 C H42 1 3 A H62 . . 4.500 2.568 2.348 2.769 . 0 0 "[ . 1]" 1
21 1 1 C H5 1 2 C H42 . . 4.500 3.987 3.495 4.349 . 0 0 "[ . 1]" 1
22 1 2 C H42 1 3 A H61 . . 3.500 3.642 3.507 3.974 0.474 4 0 "[ . 1]" 1
23 1 1 C H42 1 2 C H42 . . 4.500 3.142 2.739 3.459 . 0 0 "[ . 1]" 1
24 1 1 C H41 1 2 C H41 . . 3.500 2.880 2.691 3.028 . 0 0 "[ . 1]" 1
25 1 15 U H5 1 15 U H6 . . 2.793 2.381 2.359 2.398 . 0 0 "[ . 1]" 1
26 1 2 C H5 1 2 C H6 . 2.004 3.006 2.399 2.389 2.410 . 0 0 "[ . 1]" 1
27 1 15 U H3 1 15 U H5 . . 4.500 4.217 4.209 4.228 . 0 0 "[ . 1]" 1
28 1 16 G H1 1 16 G H21 . . 3.500 2.241 2.239 2.243 . 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 198
_Distance_constraint_stats_list.Viol_count 357
_Distance_constraint_stats_list.Viol_total 348.333
_Distance_constraint_stats_list.Viol_max 1.078
_Distance_constraint_stats_list.Viol_rms 0.0816
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0176
_Distance_constraint_stats_list.Viol_average_violations_only 0.0976
_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 C 1.442 0.275 6 0 "[ . 1]"
1 2 C 1.069 0.105 5 0 "[ . 1]"
1 3 A 11.178 1.078 7 10 [******+-**]
1 4 G 0.007 0.004 6 0 "[ . 1]"
1 5 A 1.082 0.191 2 0 "[ . 1]"
1 6 OMC 2.439 0.216 3 0 "[ . 1]"
1 7 U 1.748 0.102 4 0 "[ . 1]"
1 8 OMG 9.186 0.452 10 0 "[ . 1]"
1 9 A 6.715 0.372 4 0 "[ . 1]"
1 10 A 0.711 0.075 7 0 "[ . 1]"
1 11 G 1.316 0.160 2 0 "[ . 1]"
1 12 A 3.484 0.160 2 0 "[ . 1]"
1 13 U 2.949 0.145 4 0 "[ . 1]"
1 14 5MC 0.521 0.071 8 0 "[ . 1]"
1 15 U 0.318 0.030 3 0 "[ . 1]"
1 16 G 0.253 0.030 3 0 "[ . 1]"
1 17 G 1.165 0.105 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 C H5 1 1 C H6 2.941 . 2.941 2.406 2.400 2.415 . 0 0 "[ . 1]" 2
2 1 3 A H1' 1 3 A H8 5.158 3.439 5.158 3.809 3.774 3.851 . 0 0 "[ . 1]" 2
3 1 10 A H1' 1 10 A H8 3.880 2.587 3.880 3.649 3.168 3.903 0.023 8 0 "[ . 1]" 2
4 1 10 A H1' 1 11 G H8 6.874 4.583 6.874 5.534 4.593 6.880 0.006 10 0 "[ . 1]" 2
5 1 11 G H1' 1 11 G H8 4.171 2.780 4.171 3.889 3.679 3.935 . 0 0 "[ . 1]" 2
6 1 11 G H1' 1 12 A H8 4.580 3.053 4.580 3.187 2.970 4.688 0.108 9 0 "[ . 1]" 2
7 1 12 A H1' 1 12 A H8 6.000 . 6.000 3.536 2.896 3.669 . 0 0 "[ . 1]" 2
8 1 1 C H6 1 2 C H5 6.000 . 6.000 4.193 3.819 4.700 . 0 0 "[ . 1]" 2
9 1 8 OMG H1' 1 8 OMG H8 4.000 . 4.000 3.463 2.954 4.027 0.027 9 0 "[ . 1]" 2
10 1 1 C H1' 1 1 C H6 6.000 . 6.000 3.643 3.599 3.736 . 0 0 "[ . 1]" 2
11 1 7 U H1' 1 8 OMG H8 4.136 2.757 4.136 3.983 3.508 4.211 0.075 1 0 "[ . 1]" 2
12 1 8 OMG H8 1 9 A H1' 3.972 2.648 3.972 4.190 4.040 4.295 0.323 1 0 "[ . 1]" 2
13 1 12 A H2 1 13 U H1' 4.004 2.669 4.004 3.225 2.880 3.795 . 0 0 "[ . 1]" 2
14 1 12 A H8 1 13 U H5 5.343 3.562 5.343 3.712 3.542 4.448 0.020 8 0 "[ . 1]" 2
15 1 13 U H5 1 13 U H6 2.876 . 2.876 2.418 2.401 2.427 . 0 0 "[ . 1]" 2
16 1 6 OMC H5 1 6 OMC H6 6.000 . 6.000 2.458 2.441 2.477 . 0 0 "[ . 1]" 2
17 1 7 U H5 1 7 U H6 2.923 . 2.923 2.361 2.298 2.394 . 0 0 "[ . 1]" 2
18 1 1 C H1' 1 2 C H6 4.643 3.095 4.643 4.634 4.416 4.683 0.040 3 0 "[ . 1]" 2
19 1 2 C H1' 1 2 C H6 4.234 2.823 4.234 3.674 3.645 3.710 . 0 0 "[ . 1]" 2
20 1 2 C H1' 1 3 A H8 6.642 4.428 6.642 4.898 4.801 4.977 . 0 0 "[ . 1]" 2
21 1 9 A H1' 1 9 A H8 4.034 2.689 4.034 3.407 2.624 3.908 0.065 10 0 "[ . 1]" 2
22 1 5 A H2 1 6 OMC H1' 3.979 2.653 3.979 3.182 2.639 3.602 0.014 10 0 "[ . 1]" 2
23 1 15 U H1' 1 15 U H6 4.056 2.704 4.056 3.614 3.579 3.653 . 0 0 "[ . 1]" 2
24 1 15 U H1' 1 16 G H8 4.652 3.101 4.652 4.673 4.662 4.682 0.030 3 0 "[ . 1]" 2
25 1 5 A H2 1 14 5MC H1' 4.431 2.954 4.431 3.302 3.162 3.598 . 0 0 "[ . 1]" 2
26 1 14 5MC H1' 1 14 5MC H6 6.000 . 6.000 3.658 3.642 3.675 . 0 0 "[ . 1]" 2
27 1 13 U H1' 1 14 5MC H6 6.000 . 6.000 4.985 4.893 5.084 . 0 0 "[ . 1]" 2
28 1 13 U H1' 1 13 U H6 4.131 2.754 4.131 3.613 3.591 3.650 . 0 0 "[ . 1]" 2
29 1 12 A H1' 1 13 U H6 4.346 2.897 4.346 4.448 4.437 4.458 0.112 8 0 "[ . 1]" 2
30 1 16 G H1' 1 16 G H8 4.174 2.783 4.174 3.781 3.718 3.821 . 0 0 "[ . 1]" 2
31 1 7 U H1' 1 7 U H6 4.047 2.698 4.047 3.727 3.670 3.752 . 0 0 "[ . 1]" 2
32 1 4 G H1' 1 5 A H8 5.285 3.523 5.285 5.005 4.734 5.288 0.003 4 0 "[ . 1]" 2
33 1 6 OMC H1' 1 6 OMC H6 6.000 . 6.000 3.555 3.532 3.586 . 0 0 "[ . 1]" 2
34 1 6 OMC H1' 1 7 U H6 5.000 3.000 5.000 5.009 4.921 5.044 0.044 3 0 "[ . 1]" 2
35 1 5 A H1' 1 5 A H8 6.000 . 6.000 3.761 3.696 3.832 . 0 0 "[ . 1]" 2
36 1 5 A H1' 1 6 OMC H6 6.000 . 6.000 5.011 4.866 5.166 . 0 0 "[ . 1]" 2
37 1 17 G H1' 1 17 G H8 4.130 2.753 4.130 3.850 3.826 3.869 . 0 0 "[ . 1]" 2
38 1 16 G H1' 1 17 G H8 5.661 3.774 5.661 5.281 5.069 5.611 . 0 0 "[ . 1]" 2
39 1 3 A H1' 1 4 G H8 5.489 3.659 5.489 4.937 4.691 5.294 . 0 0 "[ . 1]" 2
40 1 4 G H1' 1 4 G H8 4.740 3.160 4.740 3.756 3.694 3.782 . 0 0 "[ . 1]" 2
41 1 3 A H2 1 4 G H1' 4.368 2.912 4.368 3.138 2.908 3.299 0.004 6 0 "[ . 1]" 2
42 1 3 A H2 1 16 G H1' 4.692 3.128 4.692 3.204 3.114 3.416 0.014 1 0 "[ . 1]" 2
43 1 3 A H1' 1 3 A H2 5.802 3.868 5.802 4.675 4.612 4.774 . 0 0 "[ . 1]" 2
44 1 14 5MC H1' 1 15 U H6 6.000 . 6.000 5.003 4.923 5.108 . 0 0 "[ . 1]" 2
45 1 8 OMG H1' 1 10 A H8 5.611 3.741 5.611 5.084 3.719 5.647 0.036 8 0 "[ . 1]" 2
46 1 5 A H8 1 6 OMC H5 3.318 2.212 3.318 3.344 3.331 3.355 0.037 4 0 "[ . 1]" 2
47 1 8 OMG H8 1 9 A H3' 3.751 2.501 3.751 3.983 3.822 4.123 0.372 4 0 "[ . 1]" 2
48 1 11 G H3' 1 12 A H8 6.000 4.000 6.000 4.576 3.917 4.905 0.083 9 0 "[ . 1]" 2
49 1 11 G H2' 1 12 A H8 5.000 3.000 5.000 4.848 2.992 5.089 0.089 5 0 "[ . 1]" 2
50 1 8 OMG H3' 1 8 OMG H8 3.946 2.631 3.946 3.772 2.523 4.398 0.452 10 0 "[ . 1]" 2
51 1 12 A H2' 1 12 A H8 4.246 2.831 4.246 4.273 4.244 4.339 0.093 8 0 "[ . 1]" 2
52 1 12 A H4' 1 12 A H8 3.880 2.587 3.880 3.963 3.910 4.036 0.156 5 0 "[ . 1]" 2
53 1 8 OMG H2' 1 8 OMG H8 5.000 3.000 5.000 3.619 2.859 4.194 0.141 8 0 "[ . 1]" 2
54 1 8 OMG H8 1 9 A H2' 6.000 4.000 6.000 4.337 3.789 5.322 0.211 1 0 "[ . 1]" 2
55 1 1 C H3' 1 1 C H6 6.000 . 6.000 3.614 3.372 4.379 . 0 0 "[ . 1]" 2
56 1 12 A H3' 1 12 A H8 6.000 . 6.000 3.472 3.063 5.044 . 0 0 "[ . 1]" 2
57 1 12 A H5' 1 12 A H8 6.000 . 6.000 3.910 3.354 5.506 . 0 0 "[ . 1]" 2
58 1 1 C H4' 1 1 C H6 6.000 . 6.000 4.524 4.467 4.646 . 0 0 "[ . 1]" 2
59 1 11 G H5'' 1 12 A H8 6.000 . 6.000 5.124 4.574 6.160 0.160 2 0 "[ . 1]" 2
60 1 7 U H2' 1 8 OMG H8 4.682 3.121 4.682 4.588 3.682 4.773 0.091 3 0 "[ . 1]" 2
61 1 1 C Q5' 1 1 C H6 . 3.672 3.737 3.547 3.397 3.664 0.275 6 0 "[ . 1]" 2
62 1 10 A H3' 1 10 A H8 3.991 2.660 3.991 3.690 2.654 4.066 0.075 7 0 "[ . 1]" 2
63 1 3 A H3' 1 3 A H8 6.000 . 6.000 2.803 2.634 3.047 . 0 0 "[ . 1]" 2
64 1 10 A H2' 1 10 A H8 6.000 . 6.000 3.848 2.255 4.787 . 0 0 "[ . 1]" 2
65 1 3 A H2' 1 3 A H8 6.000 . 6.000 3.965 3.766 4.121 . 0 0 "[ . 1]" 2
66 1 2 C H3' 1 3 A H8 6.000 . 6.000 3.615 3.284 3.907 . 0 0 "[ . 1]" 2
67 1 2 C H2' 1 3 A H8 2.954 . 2.954 2.347 2.220 2.490 . 0 0 "[ . 1]" 2
68 1 3 A H4' 1 3 A H8 6.000 . 6.000 4.279 4.240 4.302 . 0 0 "[ . 1]" 2
69 1 10 A H4' 1 10 A H8 6.219 4.146 6.219 4.583 4.207 4.850 . 0 0 "[ . 1]" 2
70 1 3 A Q5' 1 3 A H8 4.114 2.743 4.114 3.052 2.339 3.651 0.404 7 0 "[ . 1]" 2
71 1 10 A H5' 1 10 A H8 5.714 3.810 5.714 4.756 3.867 5.507 . 0 0 "[ . 1]" 2
72 1 11 G H3' 1 11 G H8 6.000 . 6.000 4.574 4.336 4.853 . 0 0 "[ . 1]" 2
73 1 11 G H2' 1 11 G H8 6.000 . 6.000 2.595 2.249 3.860 . 0 0 "[ . 1]" 2
74 1 11 G H4' 1 11 G H8 6.000 . 6.000 4.948 4.183 5.284 . 0 0 "[ . 1]" 2
75 1 2 C H2' 1 2 C H6 3.889 2.592 3.889 3.592 3.289 3.873 . 0 0 "[ . 1]" 2
76 1 1 C H3' 1 2 C H6 6.000 . 6.000 4.268 4.029 5.534 . 0 0 "[ . 1]" 2
77 1 2 C H4' 1 2 C H6 6.000 . 6.000 4.182 4.084 4.345 . 0 0 "[ . 1]" 2
78 1 1 C H2' 1 2 C H6 6.000 . 6.000 2.416 2.201 4.095 . 0 0 "[ . 1]" 2
79 1 9 A H2' 1 9 A H8 6.000 . 6.000 3.643 2.175 4.805 . 0 0 "[ . 1]" 2
80 1 11 G H5'' 1 11 G H8 5.243 3.495 5.243 4.456 3.558 5.171 . 0 0 "[ . 1]" 2
81 1 7 U H2' 1 9 A H8 7.000 5.045 7.000 6.326 4.944 7.064 0.101 10 0 "[ . 1]" 2
82 1 9 A H4' 1 9 A H8 5.977 3.985 5.977 4.754 4.414 5.251 . 0 0 "[ . 1]" 2
83 1 13 U H2' 1 14 5MC H6 2.679 . 2.679 2.213 2.153 2.287 . 0 0 "[ . 1]" 2
84 1 13 U H3' 1 14 5MC H6 3.221 2.147 3.221 3.262 3.231 3.292 0.071 8 0 "[ . 1]" 2
85 1 15 U H3' 1 15 U H6 6.000 . 6.000 3.081 2.688 3.622 . 0 0 "[ . 1]" 2
86 1 15 U H2' 1 15 U H6 6.000 . 6.000 3.867 3.520 4.136 . 0 0 "[ . 1]" 2
87 1 12 A H2' 1 13 U H6 2.766 . 2.766 2.167 2.084 2.296 . 0 0 "[ . 1]" 2
88 1 15 U H2' 1 16 G H8 6.000 . 6.000 2.279 2.140 2.413 . 0 0 "[ . 1]" 2
89 1 16 G H3' 1 16 G H8 6.000 . 6.000 3.311 2.858 4.799 . 0 0 "[ . 1]" 2
90 1 16 G H2' 1 16 G H8 6.000 . 6.000 3.974 3.582 4.317 . 0 0 "[ . 1]" 2
91 1 13 U H3' 1 13 U H6 2.731 . 2.731 2.632 2.457 2.742 0.011 3 0 "[ . 1]" 2
92 1 13 U H2' 1 13 U H6 3.271 2.181 3.271 3.387 3.349 3.416 0.145 4 0 "[ . 1]" 2
93 1 7 U H3' 1 7 U H6 6.000 . 6.000 3.907 2.892 4.305 . 0 0 "[ . 1]" 2
94 1 5 A H3' 1 5 A H8 6.000 . 6.000 3.418 2.892 3.871 . 0 0 "[ . 1]" 2
95 1 6 OMC H3' 1 6 OMC H6 6.000 . 6.000 2.503 2.255 2.846 . 0 0 "[ . 1]" 2
96 1 5 A H4' 1 5 A H8 6.000 . 6.000 4.592 4.437 4.750 . 0 0 "[ . 1]" 2
97 1 7 U H4' 1 7 U H6 6.000 . 6.000 4.395 4.126 4.647 . 0 0 "[ . 1]" 2
98 1 5 A H2' 1 5 A H8 6.000 . 6.000 3.965 3.683 4.176 . 0 0 "[ . 1]" 2
99 1 4 G H2' 1 5 A H8 6.000 . 6.000 2.610 2.319 2.850 . 0 0 "[ . 1]" 2
100 1 5 A H2' 1 6 OMC H6 6.000 . 6.000 2.377 2.245 2.604 . 0 0 "[ . 1]" 2
101 1 6 OMC H2' 1 6 OMC H6 3.725 2.483 3.725 3.656 3.354 3.736 0.011 5 0 "[ . 1]" 2
102 1 7 U H2' 1 7 U H6 3.069 2.046 3.069 2.583 2.131 3.057 . 0 0 "[ . 1]" 2
103 1 16 G H3' 1 17 G H8 6.000 . 6.000 3.764 3.450 3.983 . 0 0 "[ . 1]" 2
104 1 16 G H2' 1 17 G H8 6.000 . 6.000 2.720 2.394 3.123 . 0 0 "[ . 1]" 2
105 1 17 G H3' 1 17 G H8 3.235 2.156 3.235 3.299 3.264 3.340 0.105 8 0 "[ . 1]" 2
106 1 17 G H2' 1 17 G H8 3.634 2.423 3.634 3.069 2.444 3.651 0.017 1 0 "[ . 1]" 2
107 1 4 G H4' 1 4 G H8 6.000 . 6.000 4.429 4.299 4.621 . 0 0 "[ . 1]" 2
108 1 4 G H3' 1 4 G H8 6.000 . 6.000 3.164 2.848 3.740 . 0 0 "[ . 1]" 2
109 1 4 G H2' 1 4 G H8 5.000 3.000 5.000 4.107 3.796 4.341 . 0 0 "[ . 1]" 2
110 1 3 A H2' 1 4 G H8 3.328 2.218 3.328 2.729 2.266 3.303 . 0 0 "[ . 1]" 2
111 1 3 A H3' 1 4 G H8 4.061 2.707 4.061 3.351 2.940 3.624 . 0 0 "[ . 1]" 2
112 1 6 OMC H4' 1 6 OMC H6 3.500 . 3.500 3.688 3.659 3.716 0.216 3 0 "[ . 1]" 2
113 1 6 OMC H4' 1 7 U H6 6.000 . 6.000 5.684 5.223 6.026 0.026 8 0 "[ . 1]" 2
114 1 5 A H2 1 13 U H2' 5.000 3.000 5.000 4.777 4.545 4.872 . 0 0 "[ . 1]" 2
115 1 9 A H3' 1 9 A H8 4.729 3.153 4.729 4.477 3.602 4.853 0.124 10 0 "[ . 1]" 2
116 1 5 A H2 1 13 U H3' 6.864 4.576 6.864 6.873 6.714 6.904 0.040 4 0 "[ . 1]" 2
117 1 1 C H2' 1 1 C H6 6.000 . 6.000 3.378 2.510 3.572 . 0 0 "[ . 1]" 2
118 1 2 C H3' 1 2 C H6 3.096 2.064 3.096 2.791 2.439 3.108 0.012 3 0 "[ . 1]" 2
119 1 10 A H1' 1 10 A H3' 4.728 3.152 4.728 3.831 3.721 3.956 . 0 0 "[ . 1]" 2
120 1 11 G H1' 1 11 G H3' 6.000 . 6.000 3.796 3.626 4.047 . 0 0 "[ . 1]" 2
121 1 3 A H1' 1 3 A H3' 6.000 . 6.000 3.838 3.785 3.885 . 0 0 "[ . 1]" 2
122 1 2 C H2' 1 3 A H1' 6.403 4.269 6.403 4.344 4.260 4.601 0.009 9 0 "[ . 1]" 2
123 1 3 A H1' 1 3 A H4' 4.022 2.681 4.022 3.421 3.352 3.502 . 0 0 "[ . 1]" 2
124 1 17 G H1' 1 17 G H2' 3.778 2.518 3.778 2.899 2.813 2.994 . 0 0 "[ . 1]" 2
125 1 17 G H1' 1 17 G H3' 3.874 2.583 3.874 3.921 3.912 3.927 0.053 4 0 "[ . 1]" 2
126 1 10 A H1' 1 10 A H4' 4.356 2.904 4.356 3.238 2.836 3.835 0.068 4 0 "[ . 1]" 2
127 1 11 G H1' 1 11 G H4' 3.779 2.519 3.779 3.183 2.741 3.710 . 0 0 "[ . 1]" 2
128 1 5 A H1' 1 5 A H2' 3.344 2.229 3.344 2.847 2.761 2.920 . 0 0 "[ . 1]" 2
129 1 5 A H1' 1 5 A H4' 4.444 2.963 4.444 3.054 2.900 3.269 0.063 5 0 "[ . 1]" 2
130 1 5 A H1' 1 5 A H3' 6.000 . 6.000 3.826 3.722 3.900 . 0 0 "[ . 1]" 2
131 1 11 G H1' 1 11 G H5'' 6.000 . 6.000 4.775 4.395 5.064 . 0 0 "[ . 1]" 2
132 1 8 OMG H1' 1 8 OMG H4' 5.660 3.773 5.660 3.979 3.918 4.077 . 0 0 "[ . 1]" 2
133 1 6 OMC H1' 1 6 OMC H4' 3.346 2.231 3.346 3.316 3.227 3.362 0.016 10 0 "[ . 1]" 2
134 1 16 G H1' 1 16 G H2' 6.000 . 6.000 2.822 2.724 3.030 . 0 0 "[ . 1]" 2
135 1 16 G H1' 1 16 G H3' 6.000 . 6.000 3.820 3.745 3.885 . 0 0 "[ . 1]" 2
136 1 12 A H1' 1 12 A H3' 6.000 . 6.000 3.810 3.752 3.903 . 0 0 "[ . 1]" 2
137 1 12 A H1' 1 12 A H2' 3.473 2.315 3.473 2.643 2.597 2.919 . 0 0 "[ . 1]" 2
138 1 15 U H1' 1 15 U H2' 6.000 . 6.000 2.802 2.721 2.947 . 0 0 "[ . 1]" 2
139 1 14 5MC H1' 1 14 5MC H3' 6.000 . 6.000 3.803 3.758 3.847 . 0 0 "[ . 1]" 2
140 1 1 C H1' 1 1 C H3' 6.000 . 6.000 3.795 3.706 3.813 . 0 0 "[ . 1]" 2
141 1 1 C H1' 1 1 C H2' 6.000 . 6.000 2.964 2.927 3.048 . 0 0 "[ . 1]" 2
142 1 8 OMG H1' 1 8 OMG H2' 6.000 . 6.000 2.835 2.600 3.013 . 0 0 "[ . 1]" 2
143 1 7 U H1' 1 7 U H4' 6.000 . 6.000 3.280 3.039 3.467 . 0 0 "[ . 1]" 2
144 1 9 A H1' 1 9 A H4' 6.000 . 6.000 2.798 2.455 3.355 . 0 0 "[ . 1]" 2
145 1 6 OMC H1' 1 6 OMC H2' 3.710 2.473 3.710 2.769 2.742 2.787 . 0 0 "[ . 1]" 2
146 1 14 5MC H1' 1 14 5MC H2' 3.208 2.139 3.208 2.826 2.794 2.857 . 0 0 "[ . 1]" 2
147 1 7 U H1' 1 7 U H2' 3.348 2.232 3.348 3.003 2.850 3.062 . 0 0 "[ . 1]" 2
148 1 4 G H1' 1 4 G H3' 6.000 . 6.000 3.801 3.745 3.914 . 0 0 "[ . 1]" 2
149 1 7 U H1' 1 7 U H3' 6.000 . 6.000 3.851 3.640 3.984 . 0 0 "[ . 1]" 2
150 1 13 U H1' 1 13 U H3' 4.084 2.723 4.084 3.792 3.725 3.843 . 0 0 "[ . 1]" 2
151 1 13 U H1' 1 13 U H2' 3.270 2.180 3.270 2.813 2.790 2.844 . 0 0 "[ . 1]" 2
152 1 5 A H3' 1 6 OMC H5 6.000 . 6.000 3.673 2.970 4.345 . 0 0 "[ . 1]" 2
153 1 13 U H3' 1 13 U H5 6.000 . 6.000 4.426 4.270 4.671 . 0 0 "[ . 1]" 2
154 1 14 5MC H3' 1 15 U H5 4.645 3.097 4.645 4.527 4.232 4.673 0.028 10 0 "[ . 1]" 2
155 1 15 U H2' 1 15 U H5 6.000 . 6.000 5.370 5.151 5.589 . 0 0 "[ . 1]" 2
156 1 5 A H2' 1 6 OMC H5 6.000 . 6.000 3.738 3.506 4.106 . 0 0 "[ . 1]" 2
157 1 12 A H2' 1 13 U H5 6.000 . 6.000 3.900 3.732 4.085 . 0 0 "[ . 1]" 2
158 1 12 A H2' 1 13 U H1' 5.365 3.577 5.365 4.054 3.558 4.199 0.019 8 0 "[ . 1]" 2
159 1 10 A H2' 1 10 A H3' 2.558 . 2.558 2.364 2.275 2.431 . 0 0 "[ . 1]" 2
160 1 10 A H3' 1 10 A H4' 3.259 2.173 3.259 2.967 2.702 3.025 . 0 0 "[ . 1]" 2
161 1 10 A H3' 1 10 A H5' 3.094 2.063 3.094 2.821 2.507 3.125 0.031 5 0 "[ . 1]" 2
162 1 9 A H3' 1 9 A H4' 2.855 . 2.855 2.862 2.656 2.953 0.098 2 0 "[ . 1]" 2
163 1 8 OMG H3' 1 8 OMG H4' 3.675 2.450 3.675 2.692 2.532 2.899 . 0 0 "[ . 1]" 2
164 1 6 OMC H3' 1 6 OMC H4' 6.000 . 6.000 3.010 2.994 3.023 . 0 0 "[ . 1]" 2
165 1 6 OMC H2' 1 6 OMC H4' 6.000 . 6.000 3.770 3.670 3.870 . 0 0 "[ . 1]" 2
166 1 10 A H1' 1 10 A H2' 4.081 2.721 4.081 2.856 2.707 2.996 0.014 7 0 "[ . 1]" 2
167 1 5 A H1' 1 5 A H5' 4.627 3.085 4.627 4.655 4.512 4.818 0.191 2 0 "[ . 1]" 2
168 1 12 A H1' 1 12 A H4' 3.860 2.573 3.860 3.500 2.533 3.777 0.040 8 0 "[ . 1]" 2
169 1 9 A H1' 1 9 A H3' 5.003 3.336 5.003 3.617 3.567 3.708 . 0 0 "[ . 1]" 2
170 1 2 C H1' 1 2 C H3' 6.028 4.019 6.028 3.936 3.914 3.955 0.105 5 0 "[ . 1]" 2
171 1 4 G H1' 1 4 G H2' 3.175 2.117 3.175 2.776 2.720 2.911 . 0 0 "[ . 1]" 2
172 1 2 C H1' 1 2 C H2' 6.000 . 6.000 2.857 2.801 2.932 . 0 0 "[ . 1]" 2
173 1 16 G H2' 1 17 G H1' 5.325 3.550 5.325 4.608 4.238 5.332 0.007 4 0 "[ . 1]" 2
174 1 6 OMC H1' 1 6 OMC H3' 6.000 . 6.000 3.848 3.776 3.925 . 0 0 "[ . 1]" 2
175 1 1 C H1' 1 1 C H4' 6.000 . 6.000 2.594 2.539 2.681 . 0 0 "[ . 1]" 2
176 1 14 5MC H2' 1 15 U H1' 6.000 . 6.000 4.327 4.227 4.478 . 0 0 "[ . 1]" 2
177 1 9 A H1' 1 9 A H2' 3.326 2.217 3.326 3.034 2.955 3.129 . 0 0 "[ . 1]" 2
178 1 14 5MC H2' 1 15 U H5 4.805 3.203 4.805 4.143 3.926 4.332 . 0 0 "[ . 1]" 2
179 1 3 A H1' 1 3 A H2' 4.000 . 4.000 2.744 2.722 2.770 . 0 0 "[ . 1]" 2
180 1 3 A H1' 1 3 A Q5' 7.000 5.432 7.000 4.467 4.354 4.698 1.078 7 10 [******+-**] 2
181 1 11 G H1' 1 11 G H2' 6.000 . 6.000 3.009 2.956 3.047 . 0 0 "[ . 1]" 2
182 1 15 U H2' 1 16 G H1' 4.297 2.865 4.297 4.109 3.965 4.299 0.002 3 0 "[ . 1]" 2
183 1 1 C H2' 1 2 C H5 6.000 . 6.000 3.365 2.515 4.378 . 0 0 "[ . 1]" 2
184 1 8 OMG H1' 1 8 OMG H3' 5.384 3.590 5.384 4.042 3.932 4.132 . 0 0 "[ . 1]" 2
185 1 5 A H2' 1 6 OMC H1' 6.000 . 6.000 4.253 3.954 4.443 . 0 0 "[ . 1]" 2
186 1 2 C H1' 1 2 C H4' 6.000 . 6.000 3.141 2.931 3.330 . 0 0 "[ . 1]" 2
187 1 7 U H2' 1 7 U H5 4.504 3.003 4.504 4.171 3.810 4.516 0.012 1 0 "[ . 1]" 2
188 1 6 OMC H3' 1 7 U H5 5.000 3.000 5.000 3.895 2.995 4.451 0.005 9 0 "[ . 1]" 2
189 1 7 U H3' 1 7 U H5 6.000 . 6.000 5.913 4.920 6.102 0.102 4 0 "[ . 1]" 2
190 1 10 A H2 1 11 G H1' 6.000 4.000 6.000 5.045 3.996 6.035 0.035 8 0 "[ . 1]" 2
191 1 10 A H1' 1 10 A H2 6.000 . 6.000 4.839 4.449 5.598 . 0 0 "[ . 1]" 2
192 1 5 A H2 1 13 U H1' 5.401 3.601 5.401 5.290 5.208 5.403 0.002 6 0 "[ . 1]" 2
193 1 7 U H1' 1 9 A H8 7.000 5.310 7.000 5.862 5.261 7.043 0.049 5 0 "[ . 1]" 2
194 1 2 C H5 1 3 A H8 6.211 4.141 6.211 4.855 4.160 5.381 . 0 0 "[ . 1]" 2
195 1 3 A H8 1 4 G H8 5.260 3.506 5.260 4.299 4.024 4.591 . 0 0 "[ . 1]" 2
196 1 4 G H8 1 5 A H8 5.352 3.568 5.352 4.733 4.430 4.983 . 0 0 "[ . 1]" 2
197 1 16 G H8 1 17 G H8 6.674 4.449 6.674 5.125 4.713 5.694 . 0 0 "[ . 1]" 2
198 1 12 A H8 1 13 U H6 5.170 3.447 5.170 4.692 4.461 5.170 0.000 5 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 14
_Distance_constraint_stats_list.Viol_count 97
_Distance_constraint_stats_list.Viol_total 23.123
_Distance_constraint_stats_list.Viol_max 0.054
_Distance_constraint_stats_list.Viol_rms 0.0140
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0165
_Distance_constraint_stats_list.Viol_average_violations_only 0.0238
_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 C 0.543 0.048 8 0 "[ . 1]"
1 2 C 0.436 0.037 2 0 "[ . 1]"
1 3 A 0.390 0.041 2 0 "[ . 1]"
1 4 G 0.378 0.029 2 0 "[ . 1]"
1 5 A 0.528 0.054 4 0 "[ . 1]"
1 9 A 0.038 0.038 7 0 "[ . 1]"
1 10 A 0.038 0.038 7 0 "[ . 1]"
1 13 U 0.528 0.054 4 0 "[ . 1]"
1 14 5MC 0.378 0.029 2 0 "[ . 1]"
1 15 U 0.390 0.041 2 0 "[ . 1]"
1 16 G 0.436 0.037 2 0 "[ . 1]"
1 17 G 0.543 0.048 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 C O2 1 17 G N2 . 2.850 3.000 2.962 2.944 2.981 . 0 0 "[ . 1]" 3
2 1 1 C N3 1 17 G N1 . 2.880 2.910 2.945 2.930 2.958 0.048 8 0 "[ . 1]" 3
3 1 1 C N4 1 17 G O6 . 2.720 2.910 2.929 2.921 2.935 0.025 10 0 "[ . 1]" 3
4 1 2 C O2 1 16 G N2 . 2.850 3.000 2.932 2.916 2.952 . 0 0 "[ . 1]" 3
5 1 2 C N3 1 16 G N1 . 2.880 2.920 2.945 2.936 2.957 0.037 2 0 "[ . 1]" 3
6 1 2 C N4 1 16 G O6 . 2.720 2.910 2.928 2.921 2.939 0.029 3 0 "[ . 1]" 3
7 1 3 A N1 1 15 U N3 . 2.880 2.950 2.954 2.920 2.976 0.026 10 0 "[ . 1]" 3
8 1 3 A N6 1 15 U O4 . 2.830 2.910 2.941 2.929 2.951 0.041 2 0 "[ . 1]" 3
9 1 4 G N2 1 14 5MC O2 . 2.850 3.000 2.917 2.886 2.943 . 0 0 "[ . 1]" 3
10 1 4 G N1 1 14 5MC N3 . 2.880 2.920 2.941 2.933 2.949 0.029 2 0 "[ . 1]" 3
11 1 4 G O6 1 14 5MC N4 . 2.720 2.910 2.927 2.920 2.933 0.023 10 0 "[ . 1]" 3
12 1 5 A N1 1 13 U N3 . 2.880 2.950 2.865 2.857 2.881 0.023 4 0 "[ . 1]" 3
13 1 5 A N6 1 13 U O4 . 2.820 2.910 2.948 2.937 2.964 0.054 4 0 "[ . 1]" 3
14 1 9 A H1' 1 10 A H8 . 5.500 100.000 7.622 5.462 8.814 0.038 7 0 "[ . 1]" 3
stop_
save_
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