NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
415794 |
2dd3   |
6979 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2dd3
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 10
_Distance_constraint_stats_list.Viol_count 3
_Distance_constraint_stats_list.Viol_total 0.656
_Distance_constraint_stats_list.Viol_max 0.030
_Distance_constraint_stats_list.Viol_rms 0.0023
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0002
_Distance_constraint_stats_list.Viol_average_violations_only 0.0121
_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 0.000 0.000 . 0 "[ . 1 . ]"
1 2 G 0.033 0.030 11 0 "[ . 1 . ]"
1 3 U 0.033 0.030 11 0 "[ . 1 . ]"
1 4 G 0.000 0.000 . 0 "[ . 1 . ]"
1 7 G 0.000 0.000 . 0 "[ . 1 . ]"
2 4 G 0.000 0.000 . 0 "[ . 1 . ]"
2 7 G 0.000 0.000 . 0 "[ . 1 . ]"
2 8 C 0.000 0.000 . 0 "[ . 1 . ]"
2 9 C 0.004 0.004 17 0 "[ . 1 . ]"
2 10 P5P 0.004 0.004 17 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 G H1 2 4 G H1' . 2.153 4.000 2.973 2.675 3.982 . 0 0 "[ . 1 . ]" 1
2 1 4 G H1' 2 7 G H1 . . 5.000 2.938 2.563 3.935 . 0 0 "[ . 1 . ]" 1
3 1 2 G H1 1 3 U H3 . . 4.406 3.667 3.394 4.436 0.030 11 0 "[ . 1 . ]" 1
4 1 2 G H1 2 7 G H1 . 2.081 4.855 3.699 3.400 4.343 . 0 0 "[ . 1 . ]" 1
5 1 1 G H1 2 10 P5P H6 . 2.184 5.097 4.712 4.197 4.872 . 0 0 "[ . 1 . ]" 1
6 1 3 U H3 2 8 C H41 . 2.291 5.347 3.608 3.329 4.035 . 0 0 "[ . 1 . ]" 1
7 1 3 U H3 2 8 C H42 . 2.638 6.156 4.891 4.516 5.347 . 0 0 "[ . 1 . ]" 1
8 2 9 C H41 2 10 P5P H6 . 2.363 5.514 3.450 3.147 4.450 . 0 0 "[ . 1 . ]" 1
9 2 9 C H42 2 10 P5P H6 . . 4.433 3.548 3.241 4.437 0.004 17 0 "[ . 1 . ]" 1
10 1 1 G H1 2 10 P5P H1' . 2.120 4.946 3.866 3.589 4.681 . 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 224
_Distance_constraint_stats_list.Viol_count 100
_Distance_constraint_stats_list.Viol_total 50.495
_Distance_constraint_stats_list.Viol_max 0.245
_Distance_constraint_stats_list.Viol_rms 0.0080
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0007
_Distance_constraint_stats_list.Viol_average_violations_only 0.0281
_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 0.035 0.008 14 0 "[ . 1 . ]"
1 2 G 0.035 0.008 14 0 "[ . 1 . ]"
1 3 U 0.186 0.043 11 0 "[ . 1 . ]"
1 4 G 0.605 0.245 6 0 "[ . 1 . ]"
1 5 A 0.254 0.070 4 0 "[ . 1 . ]"
1 6 A 0.299 0.040 3 0 "[ . 1 . ]"
1 7 G 0.211 0.040 3 0 "[ . 1 . ]"
1 8 G 0.003 0.003 9 0 "[ . 1 . ]"
1 9 C 0.243 0.159 9 0 "[ . 1 . ]"
1 10 U 0.263 0.159 9 0 "[ . 1 . ]"
2 1 G 0.099 0.012 6 0 "[ . 1 . ]"
2 2 C 0.099 0.012 6 0 "[ . 1 . ]"
2 3 C 0.000 0.000 . 0 "[ . 1 . ]"
2 4 G 0.481 0.200 16 0 "[ . 1 . ]"
2 5 A 0.398 0.102 6 0 "[ . 1 . ]"
2 6 A 0.425 0.155 14 0 "[ . 1 . ]"
2 7 G 0.263 0.056 14 0 "[ . 1 . ]"
2 8 C 0.060 0.034 14 0 "[ . 1 . ]"
2 9 C 0.064 0.037 17 0 "[ . 1 . ]"
2 10 P5P 0.077 0.037 17 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 6 A H1' . . 5.000 3.100 2.645 3.840 . 0 0 "[ . 1 . ]" 2
2 1 5 A H2 2 6 A H1' . . 5.000 3.175 2.404 4.905 . 0 0 "[ . 1 . ]" 2
3 1 5 A H1' 2 6 A H2 . . 5.000 3.123 2.445 4.359 . 0 0 "[ . 1 . ]" 2
4 1 5 A H8 2 5 A H2 . . 5.000 2.671 2.202 3.601 . 0 0 "[ . 1 . ]" 2
5 1 4 G H1' 2 5 A H2 . . 5.000 4.379 3.694 4.800 . 0 0 "[ . 1 . ]" 2
6 1 4 G H2' 2 5 A H2 . . 5.000 2.527 2.029 5.048 0.048 6 0 "[ . 1 . ]" 2
7 1 4 G H1' 1 5 A H8 . . 5.516 4.927 4.319 5.539 0.023 7 0 "[ . 1 . ]" 2
8 1 5 A H2' 1 6 A H8 . . 4.658 3.423 2.173 4.415 . 0 0 "[ . 1 . ]" 2
9 2 5 A H1' 2 6 A H8 . . 4.340 3.093 2.360 3.980 . 0 0 "[ . 1 . ]" 2
10 2 4 G H3' 2 5 A H8 . . 5.000 3.028 2.604 3.881 . 0 0 "[ . 1 . ]" 2
11 1 5 A H3' 1 6 A H8 . . 4.907 2.669 2.088 4.918 0.011 6 0 "[ . 1 . ]" 2
12 1 5 A H8 1 6 A H8 . 3.270 6.000 4.276 3.563 5.256 . 0 0 "[ . 1 . ]" 2
13 1 6 A H2 2 5 A H4' . 3.000 6.000 4.564 3.232 6.033 0.033 16 0 "[ . 1 . ]" 2
14 1 4 G H2' 1 5 A H8 . . 5.000 3.271 2.341 5.018 0.018 14 0 "[ . 1 . ]" 2
15 1 5 A H1' 1 5 A H8 . . 4.965 3.633 3.399 3.884 . 0 0 "[ . 1 . ]" 2
16 1 5 A H2' 1 5 A H8 . . 4.500 4.187 2.277 4.570 0.070 4 0 "[ . 1 . ]" 2
17 1 5 A H1' 1 5 A H2' . . 3.938 2.740 2.675 3.040 . 0 0 "[ . 1 . ]" 2
18 1 5 A H1' 1 5 A H3' . . 4.810 3.798 3.696 3.866 . 0 0 "[ . 1 . ]" 2
19 1 5 A H3' 1 5 A H8 . . 5.000 3.553 2.542 4.690 . 0 0 "[ . 1 . ]" 2
20 1 5 A H1' 1 5 A H4' . . 4.411 3.463 3.179 3.830 . 0 0 "[ . 1 . ]" 2
21 2 5 A H1' 2 5 A H8 . . 5.043 3.850 3.563 3.957 . 0 0 "[ . 1 . ]" 2
22 2 5 A H2' 2 5 A H8 . . 5.000 2.228 2.092 3.530 . 0 0 "[ . 1 . ]" 2
23 2 5 A H3' 2 5 A H8 . . 4.265 4.057 2.125 4.367 0.102 6 0 "[ . 1 . ]" 2
24 2 5 A H1' 2 5 A H3' . . 5.000 3.910 3.763 4.015 . 0 0 "[ . 1 . ]" 2
25 2 5 A H1' 2 5 A H4' . . 4.420 3.450 2.719 3.701 . 0 0 "[ . 1 . ]" 2
26 2 5 A H1' 2 5 A H2' . . 3.646 2.989 2.690 3.034 . 0 0 "[ . 1 . ]" 2
27 2 4 G H2' 2 5 A H8 . . 4.762 3.580 2.708 4.585 . 0 0 "[ . 1 . ]" 2
28 1 1 G H1' 1 1 G H8 . 2.637 4.897 3.624 3.601 3.756 . 0 0 "[ . 1 . ]" 2
29 1 1 G H2' 1 1 G H8 . 2.645 4.911 4.397 4.061 4.443 . 0 0 "[ . 1 . ]" 2
30 1 1 G H4' 1 1 G H8 . 2.863 5.318 4.292 4.268 4.504 . 0 0 "[ . 1 . ]" 2
31 1 1 G H1' 1 1 G H3' . 2.531 4.700 3.704 3.691 3.788 . 0 0 "[ . 1 . ]" 2
32 1 1 G H1' 1 1 G H4' . 2.506 4.654 3.435 3.167 3.462 . 0 0 "[ . 1 . ]" 2
33 1 1 G H1' 1 2 G H8 . 2.872 5.334 5.250 4.835 5.340 0.006 10 0 "[ . 1 . ]" 2
34 1 1 G H1' 1 1 G H2' . . 3.596 2.721 2.715 2.766 . 0 0 "[ . 1 . ]" 2
35 1 1 G H2' 1 2 G H8 . . 3.191 3.079 2.239 3.199 0.008 14 0 "[ . 1 . ]" 2
36 1 1 G H3' 1 1 G H8 . 2.352 4.367 3.294 3.121 3.343 . 0 0 "[ . 1 . ]" 2
37 1 1 G H3' 1 2 G H8 . . 3.692 2.798 2.570 3.272 . 0 0 "[ . 1 . ]" 2
38 1 1 G H8 1 2 G H8 . 3.259 6.000 4.796 4.603 4.985 . 0 0 "[ . 1 . ]" 2
39 1 2 G H1' 1 2 G H8 . 2.625 4.875 3.764 3.747 3.784 . 0 0 "[ . 1 . ]" 2
40 1 2 G H2' 1 2 G H8 . 2.983 5.540 4.054 3.970 4.118 . 0 0 "[ . 1 . ]" 2
41 1 2 G H3' 1 2 G H8 . 2.303 4.278 3.197 3.069 3.329 . 0 0 "[ . 1 . ]" 2
42 1 2 G H8 1 3 U H5 . 2.759 5.124 4.038 3.619 4.277 . 0 0 "[ . 1 . ]" 2
43 1 1 G H2' 1 2 G H1' . 3.001 5.573 4.011 3.823 4.128 . 0 0 "[ . 1 . ]" 2
44 1 2 G H1' 1 2 G H2' . . 3.508 2.755 2.739 2.765 . 0 0 "[ . 1 . ]" 2
45 1 2 G H1' 1 2 G H3' . 2.891 5.369 3.822 3.808 3.837 . 0 0 "[ . 1 . ]" 2
46 1 2 G H2' 1 3 U H1' . 2.486 4.617 3.992 3.794 4.160 . 0 0 "[ . 1 . ]" 2
47 1 2 G H3' 1 3 U H6 . 2.140 3.974 3.079 2.665 3.300 . 0 0 "[ . 1 . ]" 2
48 1 2 G H4' 1 2 G H8 . 2.594 4.817 4.520 4.485 4.569 . 0 0 "[ . 1 . ]" 2
49 1 2 G H1' 1 2 G H4' . 2.769 5.143 3.222 3.170 3.289 . 0 0 "[ . 1 . ]" 2
50 1 2 G H2' 1 3 U H5 . 2.574 4.780 4.052 3.945 4.207 . 0 0 "[ . 1 . ]" 2
51 1 2 G H1' 1 3 U H6 . 2.962 5.501 4.974 4.890 5.041 . 0 0 "[ . 1 . ]" 2
52 1 2 G H2' 1 3 U H6 . . 3.430 2.384 2.291 2.472 . 0 0 "[ . 1 . ]" 2
53 1 3 U H5 1 3 U H6 . . 3.329 2.419 2.412 2.424 . 0 0 "[ . 1 . ]" 2
54 1 3 U H1' 1 3 U H6 . 2.401 4.458 3.662 3.646 3.679 . 0 0 "[ . 1 . ]" 2
55 1 3 U H3' 1 3 U H6 . 2.161 4.013 2.867 2.700 3.023 . 0 0 "[ . 1 . ]" 2
56 1 3 U H1' 1 3 U H3' . 2.903 5.391 3.840 3.794 3.866 . 0 0 "[ . 1 . ]" 2
57 1 3 U H1' 1 3 U H4' . 2.604 4.836 3.237 3.175 3.294 . 0 0 "[ . 1 . ]" 2
58 1 3 U H2' 1 3 U H6 . 2.325 5.000 3.730 3.595 3.865 . 0 0 "[ . 1 . ]" 2
59 1 3 U H1' 1 3 U H2' . . 3.629 2.772 2.745 2.800 . 0 0 "[ . 1 . ]" 2
60 1 3 U H2' 1 4 G H1' . 2.373 4.408 3.935 3.575 4.451 0.043 11 0 "[ . 1 . ]" 2
61 1 3 U H4' 1 3 U H6 . 2.590 4.811 4.216 4.149 4.257 . 0 0 "[ . 1 . ]" 2
62 1 3 U H6 1 4 G H8 . 3.032 5.632 4.946 4.395 5.606 . 0 0 "[ . 1 . ]" 2
63 1 3 U H1' 1 4 G H8 . 3.252 6.000 5.129 4.648 5.769 . 0 0 "[ . 1 . ]" 2
64 1 3 U H2' 1 4 G H8 . . 3.497 2.461 2.101 3.016 . 0 0 "[ . 1 . ]" 2
65 1 3 U H3' 1 4 G H8 . . 3.606 3.413 3.044 3.644 0.038 6 0 "[ . 1 . ]" 2
66 1 4 G H1' 1 4 G H8 . 2.747 5.102 3.835 3.706 3.924 . 0 0 "[ . 1 . ]" 2
67 1 4 G H1' 1 4 G H2' . 2.149 3.990 2.753 2.694 3.015 . 0 0 "[ . 1 . ]" 2
68 1 4 G H1' 1 4 G H4' . 2.626 4.877 3.455 3.324 3.606 . 0 0 "[ . 1 . ]" 2
69 1 4 G H2' 1 4 G H8 . 2.482 4.610 3.737 2.464 4.277 0.018 6 0 "[ . 1 . ]" 2
70 1 4 G H3' 1 4 G H8 . . 3.692 2.845 2.228 3.937 0.245 6 0 "[ . 1 . ]" 2
71 1 4 G H1' 1 4 G H3' . 2.586 4.803 3.811 3.679 3.991 . 0 0 "[ . 1 . ]" 2
72 1 6 A H1' 1 6 A H8 . 2.569 5.500 3.745 3.617 3.846 . 0 0 "[ . 1 . ]" 2
73 1 6 A H3' 1 6 A H8 . 2.146 3.985 3.079 2.570 3.610 . 0 0 "[ . 1 . ]" 2
74 1 6 A H1' 1 6 A H2' . 2.665 4.950 2.717 2.697 2.760 . 0 0 "[ . 1 . ]" 2
75 1 6 A H1' 1 6 A H3' . 3.017 5.602 3.790 3.771 3.815 . 0 0 "[ . 1 . ]" 2
76 1 6 A H2' 1 6 A H8 . 2.691 4.998 4.130 3.825 4.437 . 0 0 "[ . 1 . ]" 2
77 1 6 A H3' 1 7 G H8 . . 3.321 2.328 2.022 2.611 . 0 0 "[ . 1 . ]" 2
78 1 6 A H8 1 7 G H8 . 2.477 4.600 3.925 3.291 4.325 . 0 0 "[ . 1 . ]" 2
79 1 6 A H1' 1 7 G H8 . 3.796 6.000 5.235 5.051 5.683 . 0 0 "[ . 1 . ]" 2
80 1 6 A H2' 1 7 G H8 . 2.983 5.540 3.177 2.943 3.800 0.040 3 0 "[ . 1 . ]" 2
81 1 7 G H1' 1 7 G H8 . 2.374 4.409 3.819 3.775 3.864 . 0 0 "[ . 1 . ]" 2
82 1 7 G H2' 1 7 G H8 . . 5.000 3.935 3.664 4.108 . 0 0 "[ . 1 . ]" 2
83 1 6 A H2 1 7 G H1' . 2.462 4.572 3.557 3.139 4.582 0.010 6 0 "[ . 1 . ]" 2
84 1 7 G H2' 1 8 G H8 . . 3.028 2.129 2.087 2.199 . 0 0 "[ . 1 . ]" 2
85 1 7 G H2' 1 8 G H1' . 2.995 5.562 4.289 4.148 5.200 . 0 0 "[ . 1 . ]" 2
86 1 7 G H3' 1 7 G H8 . . 5.000 2.900 2.550 3.463 . 0 0 "[ . 1 . ]" 2
87 1 7 G H3' 1 8 G H8 . . 5.000 3.360 3.143 4.001 . 0 0 "[ . 1 . ]" 2
88 1 7 G H1' 1 8 G H8 . 2.675 4.968 4.709 4.557 4.782 . 0 0 "[ . 1 . ]" 2
89 1 8 G H1' 1 8 G H8 . 2.818 5.233 3.809 3.790 3.842 . 0 0 "[ . 1 . ]" 2
90 1 8 G H2' 1 8 G H8 . 3.057 5.676 3.968 3.830 4.040 . 0 0 "[ . 1 . ]" 2
91 1 7 G H8 1 8 G H8 . 3.200 5.943 4.917 4.391 5.607 . 0 0 "[ . 1 . ]" 2
92 1 8 G H8 1 9 C H5 . 3.137 5.826 3.987 3.877 4.216 . 0 0 "[ . 1 . ]" 2
93 1 8 G H1' 1 9 C H6 . 3.149 5.849 4.879 4.814 5.170 . 0 0 "[ . 1 . ]" 2
94 1 8 G H1' 1 8 G H2' . . 3.480 2.741 2.732 2.768 . 0 0 "[ . 1 . ]" 2
95 1 8 G H2' 1 9 C H5 . 2.654 4.928 3.654 3.498 3.727 . 0 0 "[ . 1 . ]" 2
96 1 8 G H2' 1 9 C H6 . . 3.104 2.220 2.169 2.452 . 0 0 "[ . 1 . ]" 2
97 1 8 G H3' 1 8 G H8 . . 3.664 2.993 2.767 3.119 . 0 0 "[ . 1 . ]" 2
98 1 8 G H1' 1 8 G H3' . 2.515 4.672 3.822 3.810 3.851 . 0 0 "[ . 1 . ]" 2
99 1 8 G H3' 1 9 C H5 . 2.525 4.689 3.577 3.466 3.765 . 0 0 "[ . 1 . ]" 2
100 1 8 G H3' 1 9 C H6 . 2.149 3.990 3.207 3.117 3.482 . 0 0 "[ . 1 . ]" 2
101 1 8 G H4' 1 8 G H8 . 2.583 5.000 4.422 4.364 4.445 . 0 0 "[ . 1 . ]" 2
102 1 8 G H1' 1 8 G H4' . 2.645 4.911 3.305 3.265 3.336 . 0 0 "[ . 1 . ]" 2
103 1 9 C H5 1 10 U H5 . 2.520 4.680 3.528 3.267 4.745 0.065 9 0 "[ . 1 . ]" 2
104 1 8 G H8 1 9 C H6 . 2.835 5.265 4.926 4.735 5.268 0.003 9 0 "[ . 1 . ]" 2
105 1 9 C H5 1 9 C H6 . . 3.160 2.412 2.408 2.418 . 0 0 "[ . 1 . ]" 2
106 1 9 C H6 1 10 U H6 . 2.910 5.404 4.312 3.315 5.166 . 0 0 "[ . 1 . ]" 2
107 1 8 G H2' 1 9 C H1' . 2.875 5.339 4.008 3.882 4.459 . 0 0 "[ . 1 . ]" 2
108 1 9 C H1' 1 9 C H6 . 2.545 4.727 3.690 3.667 3.746 . 0 0 "[ . 1 . ]" 2
109 1 9 C H1' 1 9 C H3' . 2.478 4.602 3.824 3.755 3.879 . 0 0 "[ . 1 . ]" 2
110 1 9 C H2' 1 9 C H6 . 2.394 5.000 3.644 3.283 3.792 . 0 0 "[ . 1 . ]" 2
111 1 9 C H1' 1 9 C H2' . . 3.472 2.764 2.744 2.804 . 0 0 "[ . 1 . ]" 2
112 1 9 C H3' 1 9 C H6 . . 3.580 2.665 2.162 2.778 . 0 0 "[ . 1 . ]" 2
113 1 9 C H3' 1 9 C H5 . 2.682 4.981 4.646 4.276 4.835 . 0 0 "[ . 1 . ]" 2
114 1 9 C H1' 1 9 C H4' . 2.490 4.624 3.251 3.194 3.280 . 0 0 "[ . 1 . ]" 2
115 1 9 C H6 1 10 U H5 . 3.010 5.590 3.947 3.636 4.744 . 0 0 "[ . 1 . ]" 2
116 1 9 C H2' 1 10 U H5 . 2.450 4.551 4.072 3.147 4.552 0.001 2 0 "[ . 1 . ]" 2
117 1 9 C H3' 1 10 U H5 . 2.452 5.000 4.037 3.606 5.009 0.009 9 0 "[ . 1 . ]" 2
118 1 9 C H1' 1 10 U H6 . 2.773 5.149 4.859 4.302 4.945 . 0 0 "[ . 1 . ]" 2
119 1 9 C H2' 1 10 U H6 . . 3.327 2.362 1.967 2.577 . 0 0 "[ . 1 . ]" 2
120 1 9 C H3' 1 10 U H6 . 2.085 3.872 3.280 3.007 3.878 0.006 12 0 "[ . 1 . ]" 2
121 1 10 U H5 1 10 U H6 . . 3.267 2.414 2.409 2.423 . 0 0 "[ . 1 . ]" 2
122 1 10 U H1' 1 10 U H6 . 2.557 4.749 3.654 3.426 3.716 . 0 0 "[ . 1 . ]" 2
123 1 9 C H2' 1 10 U H1' . 2.642 4.907 4.219 4.003 5.066 0.159 9 0 "[ . 1 . ]" 2
124 1 10 U H2' 1 10 U H6 . 2.288 4.249 3.736 3.450 4.027 . 0 0 "[ . 1 . ]" 2
125 1 10 U H1' 1 10 U H2' . 2.024 3.760 2.780 2.740 2.935 . 0 0 "[ . 1 . ]" 2
126 1 10 U H3' 1 10 U H6 . . 3.578 2.685 2.413 3.600 0.022 9 0 "[ . 1 . ]" 2
127 1 10 U H1' 1 10 U H3' . 2.279 4.233 3.789 3.727 3.818 . 0 0 "[ . 1 . ]" 2
128 1 10 U H1' 1 10 U H4' . 2.477 4.601 3.219 2.544 3.433 . 0 0 "[ . 1 . ]" 2
129 1 10 U H4' 1 10 U H6 . 2.466 5.000 4.156 4.092 4.444 . 0 0 "[ . 1 . ]" 2
130 2 1 G H8 2 2 C H6 . 2.682 4.981 4.967 4.855 4.993 0.012 6 0 "[ . 1 . ]" 2
131 2 1 G H1' 2 1 G H8 . 2.596 4.821 3.646 3.584 3.760 . 0 0 "[ . 1 . ]" 2
132 2 1 G H2' 2 1 G H8 . 2.498 4.639 4.326 4.035 4.449 . 0 0 "[ . 1 . ]" 2
133 2 1 G H3' 2 1 G H8 . 2.225 4.132 3.314 3.059 3.439 . 0 0 "[ . 1 . ]" 2
134 2 1 G H1' 2 1 G H3' . 2.559 4.752 3.737 3.710 3.798 . 0 0 "[ . 1 . ]" 2
135 2 1 G H1' 2 1 G H4' . 2.415 4.485 3.355 3.139 3.421 . 0 0 "[ . 1 . ]" 2
136 2 1 G H1' 2 2 C H6 . 2.863 5.318 5.143 4.894 5.291 . 0 0 "[ . 1 . ]" 2
137 2 1 G H1' 2 1 G H2' . . 3.522 2.737 2.724 2.773 . 0 0 "[ . 1 . ]" 2
138 2 1 G H2' 2 2 C H5 . 2.480 4.605 4.402 3.878 4.614 0.009 18 0 "[ . 1 . ]" 2
139 2 1 G H2' 2 2 C H6 . . 3.220 2.748 2.262 2.964 . 0 0 "[ . 1 . ]" 2
140 2 1 G H3' 2 2 C H6 . 2.057 3.821 2.799 2.412 3.357 . 0 0 "[ . 1 . ]" 2
141 2 1 G H4' 2 1 G H8 . 3.017 5.602 4.360 4.289 4.522 . 0 0 "[ . 1 . ]" 2
142 2 1 G H8 2 2 C H5 . 3.603 6.000 4.258 3.904 4.418 . 0 0 "[ . 1 . ]" 2
143 2 1 G H3' 2 2 C H5 . 2.775 5.153 3.661 3.257 4.013 . 0 0 "[ . 1 . ]" 2
144 2 2 C H5 2 2 C H6 . . 3.118 2.416 2.412 2.420 . 0 0 "[ . 1 . ]" 2
145 2 2 C H2' 2 2 C H6 . 2.173 5.000 3.839 3.784 3.900 . 0 0 "[ . 1 . ]" 2
146 2 1 G H2' 2 2 C H1' . 2.908 5.401 3.982 3.632 4.106 . 0 0 "[ . 1 . ]" 2
147 2 2 C H1' 2 2 C H6 . 2.482 4.610 3.639 3.621 3.661 . 0 0 "[ . 1 . ]" 2
148 2 2 C H1' 2 2 C H2' . . 3.436 2.756 2.746 2.763 . 0 0 "[ . 1 . ]" 2
149 2 2 C H1' 2 3 C H6 . 2.957 5.492 4.873 4.821 4.953 . 0 0 "[ . 1 . ]" 2
150 2 2 C H2' 2 3 C H5 . 2.857 5.306 3.919 3.810 4.004 . 0 0 "[ . 1 . ]" 2
151 2 2 C H2' 2 3 C H6 . . 3.296 2.253 2.202 2.302 . 0 0 "[ . 1 . ]" 2
152 2 2 C H3' 2 2 C H6 . . 3.593 2.799 2.706 2.883 . 0 0 "[ . 1 . ]" 2
153 2 2 C H1' 2 2 C H3' . 2.134 3.963 3.801 3.793 3.808 . 0 0 "[ . 1 . ]" 2
154 2 2 C H1' 2 2 C H4' . 2.477 4.599 3.208 3.168 3.248 . 0 0 "[ . 1 . ]" 2
155 2 3 C H5 2 3 C H6 . . 3.323 2.419 2.413 2.424 . 0 0 "[ . 1 . ]" 2
156 2 3 C H3' 2 3 C H6 . 2.011 3.735 2.781 2.617 2.963 . 0 0 "[ . 1 . ]" 2
157 2 2 C H2' 2 3 C H1' . 2.775 5.153 3.920 3.689 4.051 . 0 0 "[ . 1 . ]" 2
158 2 3 C H1' 2 3 C H6 . 2.588 4.807 3.664 3.635 3.684 . 0 0 "[ . 1 . ]" 2
159 2 3 C H1' 2 3 C H3' . 2.321 4.310 3.816 3.794 3.827 . 0 0 "[ . 1 . ]" 2
160 2 3 C H1' 2 3 C H4' . 2.231 4.143 3.215 3.165 3.282 . 0 0 "[ . 1 . ]" 2
161 2 3 C H1' 2 4 G H8 . 3.288 6.000 4.968 4.742 5.468 . 0 0 "[ . 1 . ]" 2
162 2 3 C H1' 2 3 C H2' . . 3.455 2.754 2.733 2.773 . 0 0 "[ . 1 . ]" 2
163 2 3 C H6 2 4 G H8 . 2.968 5.512 4.348 4.059 4.756 . 0 0 "[ . 1 . ]" 2
164 2 3 C H2' 2 4 G H8 . . 3.682 2.394 2.143 2.961 . 0 0 "[ . 1 . ]" 2
165 2 3 C H3' 2 4 G H8 . . 3.251 2.871 2.583 3.163 . 0 0 "[ . 1 . ]" 2
166 2 4 G H2' 2 4 G H8 . 2.022 5.000 3.887 2.524 4.333 . 0 0 "[ . 1 . ]" 2
167 2 4 G H1' 2 4 G H8 . 2.785 5.173 3.752 3.647 3.866 . 0 0 "[ . 1 . ]" 2
168 2 4 G H1' 2 4 G H2' . . 3.701 2.788 2.727 3.011 . 0 0 "[ . 1 . ]" 2
169 2 4 G H1' 2 4 G H3' . 2.818 5.233 3.920 3.722 4.018 . 0 0 "[ . 1 . ]" 2
170 2 4 G H3' 2 4 G H8 . 2.190 4.067 3.539 2.619 4.267 0.200 16 0 "[ . 1 . ]" 2
171 2 4 G H1' 2 4 G H4' . 2.486 4.617 3.577 3.291 3.771 . 0 0 "[ . 1 . ]" 2
172 2 6 A H2 2 7 G H1' . 2.400 4.457 3.095 2.567 4.176 . 0 0 "[ . 1 . ]" 2
173 2 6 A H2' 2 6 A H8 . 2.246 5.000 4.159 2.194 4.490 0.052 14 0 "[ . 1 . ]" 2
174 2 6 A H8 2 7 G H8 . 2.766 5.136 4.563 3.990 5.111 . 0 0 "[ . 1 . ]" 2
175 2 6 A H1' 2 6 A H8 . 2.755 5.117 3.679 3.582 3.860 . 0 0 "[ . 1 . ]" 2
176 2 6 A H1' 2 6 A H2' . . 3.612 2.742 2.679 3.028 . 0 0 "[ . 1 . ]" 2
177 2 6 A H1' 2 6 A H3' . 2.612 4.851 3.795 3.759 3.893 . 0 0 "[ . 1 . ]" 2
178 2 6 A H1' 2 6 A H4' . 2.464 4.576 3.454 2.746 3.699 . 0 0 "[ . 1 . ]" 2
179 2 6 A H2' 2 7 G H8 . . 3.695 3.189 2.327 3.742 0.047 17 0 "[ . 1 . ]" 2
180 2 6 A H3' 2 6 A H8 . 2.129 3.953 3.404 2.703 4.108 0.155 14 0 "[ . 1 . ]" 2
181 2 6 A H3' 2 7 G H8 . . 5.000 2.571 2.084 5.056 0.056 14 0 "[ . 1 . ]" 2
182 2 7 G H3' 2 7 G H8 . . 5.000 2.856 2.450 3.036 . 0 0 "[ . 1 . ]" 2
183 2 6 A H1' 2 7 G H8 . 3.552 6.000 5.265 3.979 5.841 . 0 0 "[ . 1 . ]" 2
184 2 7 G H8 2 8 C H5 . 2.955 5.487 4.027 3.079 4.588 . 0 0 "[ . 1 . ]" 2
185 2 7 G H1' 2 7 G H8 . 2.529 4.697 3.822 3.789 3.920 . 0 0 "[ . 1 . ]" 2
186 2 7 G H2' 2 7 G H8 . 2.120 5.000 3.891 3.179 4.038 . 0 0 "[ . 1 . ]" 2
187 2 7 G H2' 2 8 C H6 . . 3.194 2.251 2.190 2.421 . 0 0 "[ . 1 . ]" 2
188 2 7 G H3' 2 8 C H6 . . 3.612 3.326 3.002 3.646 0.034 14 0 "[ . 1 . ]" 2
189 2 7 G H3' 2 8 C H5 . 2.560 4.754 3.713 3.411 4.100 . 0 0 "[ . 1 . ]" 2
190 2 8 C H5 2 8 C H6 . . 3.299 2.408 2.402 2.419 . 0 0 "[ . 1 . ]" 2
191 2 8 C H3' 2 8 C H5 . 2.281 5.000 4.572 4.474 4.653 . 0 0 "[ . 1 . ]" 2
192 2 7 G H8 2 8 C H6 . 2.835 5.265 4.881 4.049 5.270 0.005 18 0 "[ . 1 . ]" 2
193 2 7 G H1' 2 8 C H6 . 2.857 5.305 4.882 4.818 5.086 . 0 0 "[ . 1 . ]" 2
194 2 8 C H1' 2 8 C H6 . 2.522 4.683 3.689 3.661 3.727 . 0 0 "[ . 1 . ]" 2
195 2 8 C H2' 2 8 C H6 . 2.720 5.051 3.667 3.377 3.798 . 0 0 "[ . 1 . ]" 2
196 2 8 C H3' 2 8 C H6 . . 3.305 2.579 2.376 2.707 . 0 0 "[ . 1 . ]" 2
197 2 8 C H1' 2 8 C H2' . . 3.502 2.759 2.747 2.799 . 0 0 "[ . 1 . ]" 2
198 2 8 C H1' 2 8 C H3' . 2.543 4.723 3.805 3.794 3.828 . 0 0 "[ . 1 . ]" 2
199 2 8 C H1' 2 8 C H4' . 2.240 4.160 3.228 3.134 3.262 . 0 0 "[ . 1 . ]" 2
200 2 8 C H1' 2 9 C H6 . 2.506 6.000 4.830 4.781 5.069 . 0 0 "[ . 1 . ]" 2
201 2 8 C H3' 2 9 C H6 . 2.324 4.317 3.404 3.255 3.848 . 0 0 "[ . 1 . ]" 2
202 2 7 G H2' 2 8 C H5 . 2.396 4.449 3.695 3.476 3.888 . 0 0 "[ . 1 . ]" 2
203 2 8 C H2' 2 9 C H6 . . 3.142 2.157 2.114 2.389 . 0 0 "[ . 1 . ]" 2
204 2 9 C H5 2 9 C H6 . . 3.177 2.410 2.407 2.417 . 0 0 "[ . 1 . ]" 2
205 2 9 C H2' 2 9 C H6 . 2.304 5.000 3.706 3.428 3.825 . 0 0 "[ . 1 . ]" 2
206 2 9 C H3' 2 9 C H6 . . 3.309 2.627 2.234 2.750 . 0 0 "[ . 1 . ]" 2
207 2 8 C H2' 2 9 C H1' . 2.875 5.339 4.201 4.026 4.650 . 0 0 "[ . 1 . ]" 2
208 2 9 C H1' 2 9 C H6 . 2.598 4.825 3.681 3.663 3.750 . 0 0 "[ . 1 . ]" 2
209 2 9 C H1' 2 9 C H2' . . 3.371 2.757 2.743 2.802 . 0 0 "[ . 1 . ]" 2
210 2 9 C H1' 2 9 C H3' . 2.586 4.803 3.805 3.782 3.861 . 0 0 "[ . 1 . ]" 2
211 2 9 C H1' 2 10 P5P H8 . 3.338 6.000 4.643 4.466 5.345 . 0 0 "[ . 1 . ]" 2
212 2 9 C H2' 2 10 P5P H8 . . 3.198 2.253 2.144 3.235 0.037 17 0 "[ . 1 . ]" 2
213 2 9 C H2' 2 10 P5P H1' . 2.533 4.704 4.160 2.506 4.575 0.027 17 0 "[ . 1 . ]" 2
214 2 9 C H3' 2 10 P5P H8 . 2.049 3.805 3.128 2.895 3.579 . 0 0 "[ . 1 . ]" 2
215 2 9 C H1' 2 9 C H4' . 2.490 4.625 3.238 3.165 3.264 . 0 0 "[ . 1 . ]" 2
216 1 1 G H1' 2 10 P5P H2 . 3.149 5.849 4.277 3.540 4.590 . 0 0 "[ . 1 . ]" 2
217 2 9 C H6 2 10 P5P H8 . 3.270 6.000 4.067 3.527 4.341 . 0 0 "[ . 1 . ]" 2
218 2 10 P5P H1' 2 10 P5P H8 . 2.832 5.259 3.745 3.585 3.818 . 0 0 "[ . 1 . ]" 2
219 2 10 P5P H2' 2 10 P5P H8 . 2.408 4.472 4.122 3.942 4.466 . 0 0 "[ . 1 . ]" 2
220 2 10 P5P H1' 2 10 P5P H2' . 2.015 3.742 2.749 2.701 2.814 . 0 0 "[ . 1 . ]" 2
221 2 10 P5P H1' 2 10 P5P H3' . 2.612 4.851 3.786 3.767 3.811 . 0 0 "[ . 1 . ]" 2
222 2 10 P5P H3' 2 10 P5P H8 . . 3.670 3.094 2.819 3.683 0.013 17 0 "[ . 1 . ]" 2
223 2 10 P5P H4' 2 10 P5P H8 . 2.560 4.754 4.372 4.286 4.508 . 0 0 "[ . 1 . ]" 2
224 2 10 P5P H1' 2 10 P5P H4' . 2.396 4.450 3.348 3.099 3.630 . 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 15
_Distance_constraint_stats_list.Viol_count 1
_Distance_constraint_stats_list.Viol_total 0.125
_Distance_constraint_stats_list.Viol_max 0.007
_Distance_constraint_stats_list.Viol_rms 0.0004
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0000
_Distance_constraint_stats_list.Viol_average_violations_only 0.0069
_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 7 G 0.007 0.007 7 0 "[ . 1 . ]"
1 8 G 0.000 0.000 . 0 "[ . 1 . ]"
1 9 C 0.000 0.000 . 0 "[ . 1 . ]"
2 1 G 0.000 0.000 . 0 "[ . 1 . ]"
2 2 C 0.000 0.000 . 0 "[ . 1 . ]"
2 3 C 0.007 0.007 7 0 "[ . 1 . ]"
2 8 C 0.000 0.000 . 0 "[ . 1 . ]"
2 9 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 H1 2 9 C N3 . . 2.500 1.965 1.957 1.991 . 0 0 "[ . 1 . ]" 3
2 1 1 G O6 2 9 C H41 . . 2.500 1.941 1.888 2.266 . 0 0 "[ . 1 . ]" 3
3 1 1 G H21 2 9 C O2 . . 2.500 1.868 1.851 1.974 . 0 0 "[ . 1 . ]" 3
4 1 2 G H1 2 8 C N3 . . 2.500 1.972 1.954 2.025 . 0 0 "[ . 1 . ]" 3
5 1 2 G O6 2 8 C H41 . . 2.500 1.985 1.931 2.145 . 0 0 "[ . 1 . ]" 3
6 1 2 G H21 2 8 C O2 . . 2.500 1.847 1.809 1.875 . 0 0 "[ . 1 . ]" 3
7 1 7 G H1 2 3 C N3 . . 2.500 1.965 1.945 1.980 . 0 0 "[ . 1 . ]" 3
8 1 7 G O6 2 3 C H41 . . 2.500 1.968 1.793 2.042 0.007 7 0 "[ . 1 . ]" 3
9 1 7 G H21 2 3 C O2 . . 2.500 1.858 1.808 1.968 . 0 0 "[ . 1 . ]" 3
10 1 8 G H1 2 2 C N3 . . 2.500 1.981 1.963 1.993 . 0 0 "[ . 1 . ]" 3
11 1 8 G O6 2 2 C H41 . . 2.500 1.953 1.918 1.974 . 0 0 "[ . 1 . ]" 3
12 1 8 G H21 2 2 C O2 . . 2.500 1.857 1.846 1.889 . 0 0 "[ . 1 . ]" 3
13 1 9 C N3 2 1 G H1 . . 2.500 1.977 1.946 1.997 . 0 0 "[ . 1 . ]" 3
14 1 9 C H41 2 1 G O6 . . 2.500 1.957 1.903 1.987 . 0 0 "[ . 1 . ]" 3
15 1 9 C O2 2 1 G H21 . . 2.500 1.851 1.836 1.872 . 0 0 "[ . 1 . ]" 3
stop_
save_
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