NMR Restraints Grid
| |
NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
403449 |
1wks   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1wks
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 204
_Distance_constraint_stats_list.Viol_count 612
_Distance_constraint_stats_list.Viol_total 259.675
_Distance_constraint_stats_list.Viol_max 0.104
_Distance_constraint_stats_list.Viol_rms 0.0102
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0029
_Distance_constraint_stats_list.Viol_average_violations_only 0.0202
_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 0.338 0.026 5 0 "[ . 1 . 2 ]"
1 2 G 1.230 0.032 5 0 "[ . 1 . 2 ]"
1 3 C 1.410 0.026 5 0 "[ . 1 . 2 ]"
1 4 U 0.978 0.034 17 0 "[ . 1 . 2 ]"
1 5 U 1.967 0.056 6 0 "[ . 1 . 2 ]"
1 6 U 1.453 0.056 6 0 "[ . 1 . 2 ]"
1 7 G 0.324 0.023 8 0 "[ . 1 . 2 ]"
1 8 G 2.443 0.104 15 0 "[ . 1 . 2 ]"
1 9 A 2.240 0.104 15 0 "[ . 1 . 2 ]"
1 10 U 0.109 0.017 17 0 "[ . 1 . 2 ]"
1 11 A 0.427 0.041 11 0 "[ . 1 . 2 ]"
1 12 A 0.133 0.015 14 0 "[ . 1 . 2 ]"
1 13 A 0.779 0.045 5 0 "[ . 1 . 2 ]"
1 14 A 1.951 0.064 13 0 "[ . 1 . 2 ]"
1 15 G 3.318 0.065 6 0 "[ . 1 . 2 ]"
1 16 C 0.193 0.012 4 0 "[ . 1 . 2 ]"
1 17 C 0.151 0.019 10 0 "[ . 1 . 2 ]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 2 G H1 1 15 G H1 5.000 2.100 5.000 3.643 3.503 3.754 . 0 0 "[ . 1 . 2 ]" 1
2 1 4 U H3 1 15 G H1 5.000 2.100 5.000 3.621 3.545 3.696 . 0 0 "[ . 1 . 2 ]" 1
3 1 4 U H3 1 5 U H3 5.000 2.100 5.000 3.744 3.596 3.898 . 0 0 "[ . 1 . 2 ]" 1
4 1 9 A H1' 1 9 A H8 4.072 . 4.072 3.935 3.866 3.997 . 0 0 "[ . 1 . 2 ]" 1
5 1 8 G H1' 1 9 A H8 4.830 2.330 4.830 3.457 2.399 4.227 . 0 0 "[ . 1 . 2 ]" 1
6 1 9 A H2 1 11 A H1' 4.038 . 4.038 3.012 2.489 4.039 0.001 17 0 "[ . 1 . 2 ]" 1
7 1 1 G H1' 1 1 G H8 4.657 2.157 4.657 3.796 3.769 3.832 . 0 0 "[ . 1 . 2 ]" 1
8 1 5 U H1' 1 5 U H6 4.483 . 4.483 3.651 3.621 3.682 . 0 0 "[ . 1 . 2 ]" 1
9 1 5 U H5 1 5 U H6 3.421 . 3.421 2.382 2.369 2.390 . 0 0 "[ . 1 . 2 ]" 1
10 1 5 U H6 1 6 U H5 4.781 2.281 4.781 3.911 3.314 4.277 . 0 0 "[ . 1 . 2 ]" 1
11 1 11 A H2 1 12 A H1' 4.494 . 4.494 3.486 2.777 4.499 0.005 11 0 "[ . 1 . 2 ]" 1
12 1 4 U H1' 1 5 U H6 4.519 2.019 4.519 4.549 4.543 4.553 0.034 17 0 "[ . 1 . 2 ]" 1
13 1 9 A H1' 1 11 A H8 4.988 2.488 4.988 3.481 2.540 4.783 . 0 0 "[ . 1 . 2 ]" 1
14 1 11 A H1' 1 11 A H8 4.119 . 4.119 3.798 3.753 3.904 . 0 0 "[ . 1 . 2 ]" 1
15 1 5 U H1' 1 6 U H6 4.194 . 4.194 4.245 4.221 4.250 0.056 6 0 "[ . 1 . 2 ]" 1
16 1 4 U H1' 1 4 U H6 4.390 . 4.390 3.646 3.633 3.665 . 0 0 "[ . 1 . 2 ]" 1
17 1 3 C H1' 1 4 U H6 4.855 2.355 4.855 4.865 4.863 4.870 0.015 3 0 "[ . 1 . 2 ]" 1
18 1 4 U H5 1 4 U H6 3.519 . 3.519 2.398 2.394 2.402 . 0 0 "[ . 1 . 2 ]" 1
19 1 10 U H1' 1 10 U H6 4.087 . 4.087 3.697 3.515 3.743 . 0 0 "[ . 1 . 2 ]" 1
20 1 10 U H5 1 10 U H6 3.431 . 3.431 2.405 2.381 2.426 . 0 0 "[ . 1 . 2 ]" 1
21 1 14 A H1' 1 14 A H8 4.470 . 4.470 3.753 3.741 3.770 . 0 0 "[ . 1 . 2 ]" 1
22 1 13 A H1' 1 14 A H8 4.734 2.234 4.734 4.685 4.587 4.736 0.002 2 0 "[ . 1 . 2 ]" 1
23 1 6 U H1' 1 7 G H8 4.819 2.319 4.819 4.794 4.723 4.830 0.011 10 0 "[ . 1 . 2 ]" 1
24 1 7 G H1' 1 7 G H8 3.865 . 3.865 3.794 3.681 3.840 . 0 0 "[ . 1 . 2 ]" 1
25 1 2 G H1' 1 3 C H6 4.787 2.287 4.787 4.809 4.806 4.813 0.026 5 0 "[ . 1 . 2 ]" 1
26 1 3 C H1' 1 3 C H6 4.697 2.197 4.697 3.681 3.671 3.694 . 0 0 "[ . 1 . 2 ]" 1
27 1 3 C H5 1 3 C H6 3.568 . 3.568 2.402 2.376 2.410 . 0 0 "[ . 1 . 2 ]" 1
28 1 17 C H1' 1 17 C H6 4.347 . 4.347 3.663 3.598 3.682 . 0 0 "[ . 1 . 2 ]" 1
29 1 17 C H5 1 17 C H6 3.362 . 3.362 2.405 2.402 2.418 . 0 0 "[ . 1 . 2 ]" 1
30 1 8 G H1' 1 8 G H8 3.659 . 3.659 3.696 3.663 3.737 0.078 16 0 "[ . 1 . 2 ]" 1
31 1 6 U H1' 1 6 U H6 4.085 . 4.085 3.573 3.545 3.588 . 0 0 "[ . 1 . 2 ]" 1
32 1 6 U H5 1 6 U H6 3.326 . 3.326 2.398 2.377 2.416 . 0 0 "[ . 1 . 2 ]" 1
33 1 13 A H1' 1 13 A H8 4.723 2.223 4.723 3.786 3.755 3.807 . 0 0 "[ . 1 . 2 ]" 1
34 1 12 A H1' 1 13 A H8 4.937 2.437 4.937 4.889 4.769 4.952 0.015 14 0 "[ . 1 . 2 ]" 1
35 1 2 G H1' 1 2 G H8 4.432 . 4.432 3.781 3.748 3.802 . 0 0 "[ . 1 . 2 ]" 1
36 1 1 G H1' 1 2 G H8 4.483 . 4.483 4.499 4.492 4.509 0.026 5 0 "[ . 1 . 2 ]" 1
37 1 2 G H8 1 3 C H5 5.310 2.810 5.310 4.096 3.883 4.313 . 0 0 "[ . 1 . 2 ]" 1
38 1 15 G H1' 1 16 C H6 4.805 2.305 4.805 4.813 4.811 4.817 0.012 4 0 "[ . 1 . 2 ]" 1
39 1 16 C H1' 1 16 C H6 4.310 . 4.310 3.626 3.612 3.630 . 0 0 "[ . 1 . 2 ]" 1
40 1 16 C H5 1 16 C H6 3.519 . 3.519 2.398 2.395 2.402 . 0 0 "[ . 1 . 2 ]" 1
41 1 14 A H1' 1 15 G H8 4.697 2.197 4.697 4.727 4.724 4.731 0.034 4 0 "[ . 1 . 2 ]" 1
42 1 5 U H1' 1 14 A H2 4.569 2.069 4.569 3.378 3.193 3.595 . 0 0 "[ . 1 . 2 ]" 1
43 1 14 A H2 1 15 G H1' 4.494 . 4.494 2.521 2.467 2.581 . 0 0 "[ . 1 . 2 ]" 1
44 1 14 A H1' 1 14 A H2 5.710 3.210 5.710 4.711 4.685 4.731 . 0 0 "[ . 1 . 2 ]" 1
45 1 12 A H2 1 13 A H1' 5.109 2.609 5.109 3.701 3.218 4.297 . 0 0 "[ . 1 . 2 ]" 1
46 1 7 G H1' 1 12 A H2 5.310 2.810 5.310 3.122 2.803 4.874 0.007 6 0 "[ . 1 . 2 ]" 1
47 1 15 G H1' 1 15 G H8 4.438 . 4.438 3.760 3.747 3.768 . 0 0 "[ . 1 . 2 ]" 1
48 1 15 G H8 1 16 C H5 5.061 2.561 5.061 4.222 4.069 4.407 . 0 0 "[ . 1 . 2 ]" 1
49 1 13 A H2 1 14 A H1' 4.413 . 4.413 3.213 2.969 3.605 . 0 0 "[ . 1 . 2 ]" 1
50 1 6 U H1' 1 13 A H2 4.624 2.124 4.624 2.782 2.348 3.518 . 0 0 "[ . 1 . 2 ]" 1
51 1 4 U H6 1 5 U H5 5.034 2.534 5.034 4.103 3.880 4.248 . 0 0 "[ . 1 . 2 ]" 1
52 1 11 A H1' 1 11 A H2' 3.598 . 3.598 2.853 2.740 2.905 . 0 0 "[ . 1 . 2 ]" 1
53 1 1 G H1' 1 1 G H2' 3.655 . 3.655 2.834 2.746 2.937 . 0 0 "[ . 1 . 2 ]" 1
54 1 9 A H1' 1 9 A H3' 4.385 . 4.385 3.836 3.755 3.939 . 0 0 "[ . 1 . 2 ]" 1
55 1 9 A H1' 1 9 A H2' 3.708 . 3.708 2.940 2.796 3.056 . 0 0 "[ . 1 . 2 ]" 1
56 1 7 G H1' 1 7 G H3' 4.241 . 4.241 3.765 3.713 3.804 . 0 0 "[ . 1 . 2 ]" 1
57 1 14 A H1' 1 14 A H3' 4.410 . 4.410 3.776 3.763 3.790 . 0 0 "[ . 1 . 2 ]" 1
58 1 2 G H3' 1 3 C H5 4.602 2.102 4.602 4.112 3.697 4.321 . 0 0 "[ . 1 . 2 ]" 1
59 1 12 A H1' 1 12 A H3' 4.799 2.299 4.799 3.803 3.759 3.869 . 0 0 "[ . 1 . 2 ]" 1
60 1 2 G H1' 1 2 G H2' 3.580 . 3.580 2.799 2.763 2.824 . 0 0 "[ . 1 . 2 ]" 1
61 1 3 C H1' 1 3 C H3' 4.530 2.030 4.530 3.824 3.814 3.842 . 0 0 "[ . 1 . 2 ]" 1
62 1 3 C H3' 1 3 C H5 4.413 . 4.413 4.418 4.415 4.423 0.010 4 0 "[ . 1 . 2 ]" 1
63 1 11 A H1' 1 11 A H3' 4.132 . 4.132 3.823 3.783 3.875 . 0 0 "[ . 1 . 2 ]" 1
64 1 1 G H1' 1 1 G H3' 4.374 . 4.374 3.786 3.696 3.819 . 0 0 "[ . 1 . 2 ]" 1
65 1 2 G H1' 1 2 G H3' 4.629 2.129 4.629 3.817 3.806 3.829 . 0 0 "[ . 1 . 2 ]" 1
66 1 5 U H1' 1 5 U H3' 4.033 . 4.033 3.719 3.696 3.815 . 0 0 "[ . 1 . 2 ]" 1
67 1 5 U H3' 1 6 U H5 4.256 . 4.256 3.934 3.024 4.186 . 0 0 "[ . 1 . 2 ]" 1
68 1 12 A H1' 1 12 A H2' 3.818 . 3.818 2.774 2.718 2.905 . 0 0 "[ . 1 . 2 ]" 1
69 1 14 A H1' 1 14 A H2' 3.519 . 3.519 2.748 2.719 2.795 . 0 0 "[ . 1 . 2 ]" 1
70 1 5 U H3' 1 5 U H5 4.483 . 4.483 4.495 4.488 4.507 0.024 3 0 "[ . 1 . 2 ]" 1
71 1 2 G H1' 1 2 G H4' 4.303 . 4.303 3.103 3.001 3.238 . 0 0 "[ . 1 . 2 ]" 1
72 1 4 U H1' 1 4 U H3' 4.871 2.371 4.871 3.744 3.735 3.781 . 0 0 "[ . 1 . 2 ]" 1
73 1 8 G H1' 1 9 A H3' 5.972 3.472 5.972 4.424 3.418 5.994 0.054 10 0 "[ . 1 . 2 ]" 1
74 1 13 A H1' 1 13 A H2' 3.683 . 3.683 2.789 2.759 2.805 . 0 0 "[ . 1 . 2 ]" 1
75 1 10 U H1' 1 10 U H3' 4.209 . 4.209 3.809 3.772 3.838 . 0 0 "[ . 1 . 2 ]" 1
76 1 10 U H1' 1 10 U H4' 4.127 . 4.127 3.007 2.562 3.752 . 0 0 "[ . 1 . 2 ]" 1
77 1 12 A H1' 1 12 A H4' 5.073 2.573 5.073 3.353 2.732 3.596 . 0 0 "[ . 1 . 2 ]" 1
78 1 13 A H1' 1 13 A H3' 4.787 2.287 4.787 3.792 3.775 3.807 . 0 0 "[ . 1 . 2 ]" 1
79 1 4 U H2' 1 5 U H5 4.620 2.120 4.620 3.708 3.610 4.099 . 0 0 "[ . 1 . 2 ]" 1
80 1 4 U H1' 1 4 U H2' 3.357 . 3.357 2.708 2.696 2.747 . 0 0 "[ . 1 . 2 ]" 1
81 1 3 C H1' 1 3 C H2' 3.357 . 3.357 2.843 2.834 2.850 . 0 0 "[ . 1 . 2 ]" 1
82 1 3 C H2' 1 4 U H5 4.002 . 4.002 3.216 2.877 3.410 . 0 0 "[ . 1 . 2 ]" 1
83 1 3 C H2' 1 3 C H5 4.697 2.197 4.697 4.707 4.701 4.714 0.017 6 0 "[ . 1 . 2 ]" 1
84 1 6 U H1' 1 6 U H3' 3.852 . 3.852 3.779 3.681 3.811 . 0 0 "[ . 1 . 2 ]" 1
85 1 10 U H1' 1 10 U H2' 3.745 . 3.745 2.871 2.675 3.053 . 0 0 "[ . 1 . 2 ]" 1
86 1 12 A H2' 1 13 A H1' 4.822 2.322 4.822 4.294 4.168 4.454 . 0 0 "[ . 1 . 2 ]" 1
87 1 15 G H1' 1 15 G H2' 3.491 . 3.491 2.772 2.763 2.778 . 0 0 "[ . 1 . 2 ]" 1
88 1 15 G H2' 1 16 C H5 4.102 . 4.102 3.976 3.927 4.071 . 0 0 "[ . 1 . 2 ]" 1
89 1 8 G H1' 1 8 G H2' 3.638 . 3.638 3.045 2.999 3.072 . 0 0 "[ . 1 . 2 ]" 1
90 1 16 C H1' 1 16 C H3' 3.806 . 3.806 3.778 3.767 3.810 0.004 11 0 "[ . 1 . 2 ]" 1
91 1 5 U H1' 1 5 U H4' 4.589 2.089 4.589 3.265 2.990 3.312 . 0 0 "[ . 1 . 2 ]" 1
92 1 6 U H1' 1 6 U H2' 3.443 . 3.443 2.813 2.774 2.840 . 0 0 "[ . 1 . 2 ]" 1
93 1 7 G H1' 1 7 G H2' 3.353 . 3.353 2.724 2.670 2.768 . 0 0 "[ . 1 . 2 ]" 1
94 1 1 G H1' 1 1 G H4' 4.124 . 4.124 3.033 2.688 3.315 . 0 0 "[ . 1 . 2 ]" 1
95 1 5 U H1' 1 5 U H2' 3.440 . 3.440 2.685 2.652 2.859 . 0 0 "[ . 1 . 2 ]" 1
96 1 5 U H2' 1 6 U H5 4.310 . 4.310 3.899 2.583 4.115 . 0 0 "[ . 1 . 2 ]" 1
97 1 16 C H1' 1 16 C H2' 3.501 . 3.501 2.800 2.787 2.840 . 0 0 "[ . 1 . 2 ]" 1
98 1 6 U H3' 1 6 U H5 4.763 2.263 4.763 4.711 4.353 4.780 0.017 9 0 "[ . 1 . 2 ]" 1
99 1 17 C H1' 1 17 C H3' 3.782 . 3.782 3.785 3.782 3.789 0.007 10 0 "[ . 1 . 2 ]" 1
100 1 8 G H1' 1 9 A H2' 4.990 2.490 4.990 4.537 2.945 5.009 0.019 6 0 "[ . 1 . 2 ]" 1
101 1 15 G H2' 1 16 C H1' 4.278 . 4.278 4.231 4.161 4.281 0.003 6 0 "[ . 1 . 2 ]" 1
102 1 15 G H1' 1 15 G H3' 4.258 . 4.258 3.659 3.653 3.665 . 0 0 "[ . 1 . 2 ]" 1
103 1 8 G H1' 1 8 G H4' 4.033 . 4.033 3.423 2.399 3.763 . 0 0 "[ . 1 . 2 ]" 1
104 1 16 C H3' 1 16 C H5 4.954 2.454 4.954 4.582 4.503 4.758 . 0 0 "[ . 1 . 2 ]" 1
105 1 17 C H1' 1 17 C H2' 3.537 . 3.537 2.821 2.792 2.833 . 0 0 "[ . 1 . 2 ]" 1
106 1 9 A H1' 1 9 A H4' 3.609 . 3.609 3.138 2.703 3.525 . 0 0 "[ . 1 . 2 ]" 1
107 1 16 C H2' 1 17 C H1' 5.082 2.582 5.082 4.250 3.579 4.380 . 0 0 "[ . 1 . 2 ]" 1
108 1 1 G H3' 1 1 G H8 3.552 . 3.552 3.166 2.737 3.554 0.002 4 0 "[ . 1 . 2 ]" 1
109 1 1 G H2' 1 2 G H8 3.426 . 3.426 2.006 1.917 2.294 . 0 0 "[ . 1 . 2 ]" 1
110 1 1 G H2' 1 1 G H8 4.223 . 4.223 3.896 3.619 4.050 . 0 0 "[ . 1 . 2 ]" 1
111 1 10 U H3' 1 10 U H6 3.922 . 3.922 2.581 2.290 3.938 0.016 7 0 "[ . 1 . 2 ]" 1
112 1 9 A H3' 1 9 A H8 4.052 . 4.052 3.238 2.251 4.102 0.050 15 0 "[ . 1 . 2 ]" 1
113 1 9 A H2' 1 9 A H8 3.485 . 3.485 2.521 2.090 3.323 . 0 0 "[ . 1 . 2 ]" 1
114 1 14 A H3' 1 14 A H8 3.700 . 3.700 3.272 3.196 3.403 . 0 0 "[ . 1 . 2 ]" 1
115 1 14 A H3' 1 15 G H8 4.072 . 4.072 3.620 3.559 3.732 . 0 0 "[ . 1 . 2 ]" 1
116 1 2 G H3' 1 2 G H8 3.932 . 3.932 3.032 2.913 3.133 . 0 0 "[ . 1 . 2 ]" 1
117 1 13 A H3' 1 13 A H8 4.063 . 4.063 2.673 2.596 2.759 . 0 0 "[ . 1 . 2 ]" 1
118 1 2 G H2' 1 3 C H6 3.373 . 3.373 2.162 2.133 2.183 . 0 0 "[ . 1 . 2 ]" 1
119 1 2 G H2' 1 2 G H8 3.752 . 3.752 3.772 3.762 3.784 0.032 5 0 "[ . 1 . 2 ]" 1
120 1 5 U H3' 1 5 U H6 3.221 . 3.221 2.632 2.582 2.787 . 0 0 "[ . 1 . 2 ]" 1
121 1 12 A H2' 1 13 A H8 3.437 . 3.437 2.515 2.278 2.977 . 0 0 "[ . 1 . 2 ]" 1
122 1 14 A H2' 1 14 A H8 4.422 . 4.422 4.200 4.143 4.256 . 0 0 "[ . 1 . 2 ]" 1
123 1 14 A H2 1 15 G H3' 5.058 2.558 5.058 5.119 5.117 5.122 0.064 13 0 "[ . 1 . 2 ]" 1
124 1 14 A H2' 1 15 G H8 3.392 . 3.392 2.293 2.191 2.372 . 0 0 "[ . 1 . 2 ]" 1
125 1 1 G H3' 1 2 G H8 4.450 . 4.450 3.675 3.321 4.301 . 0 0 "[ . 1 . 2 ]" 1
126 1 4 U H3' 1 4 U H6 3.693 . 3.693 2.644 2.529 2.799 . 0 0 "[ . 1 . 2 ]" 1
127 1 13 A H2' 1 14 A H8 3.385 . 3.385 2.150 2.124 2.202 . 0 0 "[ . 1 . 2 ]" 1
128 1 13 A H2' 1 13 A H8 3.695 . 3.695 3.728 3.718 3.740 0.045 5 0 "[ . 1 . 2 ]" 1
129 1 8 G H2' 1 8 G H8 3.687 . 3.687 3.312 2.419 3.694 0.007 10 0 "[ . 1 . 2 ]" 1
130 1 12 A H3' 1 12 A H8 3.914 . 3.914 3.177 2.584 3.917 0.003 17 0 "[ . 1 . 2 ]" 1
131 1 10 U H4' 1 10 U H6 5.569 3.069 5.569 4.334 4.193 4.817 . 0 0 "[ . 1 . 2 ]" 1
132 1 4 U H2' 1 5 U H6 3.300 . 3.300 2.098 2.074 2.203 . 0 0 "[ . 1 . 2 ]" 1
133 1 4 U H2' 1 14 A H2 5.367 2.867 5.367 5.348 5.250 5.372 0.005 18 0 "[ . 1 . 2 ]" 1
134 1 3 C H2' 1 4 U H6 3.230 . 3.230 2.154 2.145 2.164 . 0 0 "[ . 1 . 2 ]" 1
135 1 6 U H3' 1 6 U H6 3.625 . 3.625 3.019 2.834 3.097 . 0 0 "[ . 1 . 2 ]" 1
136 1 10 U H2' 1 10 U H6 3.418 . 3.418 3.159 2.131 3.421 0.003 10 0 "[ . 1 . 2 ]" 1
137 1 16 C H3' 1 16 C H6 3.683 . 3.683 2.796 2.744 2.931 . 0 0 "[ . 1 . 2 ]" 1
138 1 15 G H2' 1 15 G H8 3.621 . 3.621 3.679 3.676 3.686 0.065 6 0 "[ . 1 . 2 ]" 1
139 1 2 G H3' 1 3 C H6 4.368 . 4.368 3.459 3.273 3.637 . 0 0 "[ . 1 . 2 ]" 1
140 1 6 U H2' 1 6 U H6 3.948 . 3.948 3.960 3.952 3.970 0.022 20 0 "[ . 1 . 2 ]" 1
141 1 7 G H2' 1 9 A H8 4.419 . 4.419 4.240 3.948 4.422 0.003 3 0 "[ . 1 . 2 ]" 1
142 1 6 U H2' 1 7 G H8 3.376 . 3.376 2.291 2.074 2.572 . 0 0 "[ . 1 . 2 ]" 1
143 1 5 U H2' 1 5 U H6 4.167 . 4.167 3.922 3.416 4.012 . 0 0 "[ . 1 . 2 ]" 1
144 1 16 C H2' 1 17 C H6 3.353 . 3.353 2.461 2.278 3.362 0.009 10 0 "[ . 1 . 2 ]" 1
145 1 16 C H2' 1 16 C H6 5.076 2.576 5.076 3.925 3.841 3.967 . 0 0 "[ . 1 . 2 ]" 1
146 1 17 C H3' 1 17 C H6 3.395 . 3.395 2.662 2.603 2.781 . 0 0 "[ . 1 . 2 ]" 1
147 1 8 G H4' 1 9 A H8 4.225 . 4.225 2.366 2.094 2.773 . 0 0 "[ . 1 . 2 ]" 1
148 1 17 C H2' 1 17 C H6 3.856 . 3.856 3.760 3.705 3.875 0.019 10 0 "[ . 1 . 2 ]" 1
149 1 5 U H2' 1 6 U H6 3.364 . 3.364 2.038 2.011 2.067 . 0 0 "[ . 1 . 2 ]" 1
150 1 6 U H3' 1 7 G H8 3.724 . 3.724 2.606 2.380 3.323 . 0 0 "[ . 1 . 2 ]" 1
151 1 7 G H3' 1 8 G H8 4.781 2.281 4.781 3.162 2.300 4.758 . 0 0 "[ . 1 . 2 ]" 1
152 1 3 C H2' 1 3 C H6 3.351 . 3.351 3.365 3.358 3.372 0.021 5 0 "[ . 1 . 2 ]" 1
153 1 15 G H2' 1 16 C H6 3.257 . 3.257 2.251 2.225 2.299 . 0 0 "[ . 1 . 2 ]" 1
154 1 7 G H3' 1 7 G H8 3.512 . 3.512 2.855 2.637 3.098 . 0 0 "[ . 1 . 2 ]" 1
155 1 6 U H1' 1 6 U H4' 4.132 . 4.132 3.171 3.094 3.335 . 0 0 "[ . 1 . 2 ]" 1
156 1 8 G H3' 1 9 A H8 3.730 . 3.730 3.790 3.750 3.834 0.104 15 0 "[ . 1 . 2 ]" 1
157 1 8 G H1' 1 8 G H3' 4.109 . 4.109 3.846 3.668 4.062 . 0 0 "[ . 1 . 2 ]" 1
158 1 7 G H2' 1 8 G H1' 6.181 3.681 6.181 4.380 3.703 5.735 . 0 0 "[ . 1 . 2 ]" 1
159 1 5 U H2' 1 14 A H2 6.181 3.681 6.181 5.648 5.460 5.827 . 0 0 "[ . 1 . 2 ]" 1
160 1 14 A H2 1 15 G H2' 5.725 3.225 5.725 4.723 4.684 4.762 . 0 0 "[ . 1 . 2 ]" 1
161 1 11 A H2' 1 11 A H8 3.633 . 3.633 3.651 3.634 3.674 0.041 11 0 "[ . 1 . 2 ]" 1
162 1 14 A H1' 1 14 A H4' 4.065 . 4.065 3.262 3.142 3.352 . 0 0 "[ . 1 . 2 ]" 1
163 1 10 U H2' 1 10 U H5 4.867 2.367 4.867 4.783 4.263 4.884 0.017 17 0 "[ . 1 . 2 ]" 1
164 1 1 G H2' 1 2 G H1' 5.224 2.724 5.224 4.448 4.228 4.859 . 0 0 "[ . 1 . 2 ]" 1
165 1 5 U H2' 1 13 A H2 6.088 3.588 6.088 5.002 4.849 5.223 . 0 0 "[ . 1 . 2 ]" 1
166 1 6 U H2' 1 13 A H2 6.614 4.114 6.614 5.090 4.922 5.472 . 0 0 "[ . 1 . 2 ]" 1
167 1 13 A H2 1 13 A H2' 5.464 2.964 5.464 4.724 4.632 4.828 . 0 0 "[ . 1 . 2 ]" 1
168 1 13 A H3' 1 14 A H8 3.977 . 3.977 3.271 3.058 3.403 . 0 0 "[ . 1 . 2 ]" 1
169 1 4 U H3' 1 4 U H5 5.362 2.862 5.362 4.579 4.508 4.726 . 0 0 "[ . 1 . 2 ]" 1
170 1 4 U H3' 1 5 U H5 4.581 2.081 4.581 3.895 3.739 4.192 . 0 0 "[ . 1 . 2 ]" 1
171 1 10 U H3' 1 10 U H5 6.181 3.681 6.181 4.661 4.138 6.198 0.017 7 0 "[ . 1 . 2 ]" 1
172 1 4 U H5 1 5 U H5 5.139 2.639 5.139 3.851 3.636 4.010 . 0 0 "[ . 1 . 2 ]" 1
173 1 5 U H5 1 6 U H5 5.139 2.639 5.139 3.417 3.207 3.983 . 0 0 "[ . 1 . 2 ]" 1
174 1 16 C H5 1 17 C H5 4.693 2.193 4.693 3.987 3.758 4.153 . 0 0 "[ . 1 . 2 ]" 1
175 1 5 U H6 1 6 U H6 5.513 3.013 5.513 4.415 3.923 5.278 . 0 0 "[ . 1 . 2 ]" 1
176 1 7 G H1' 1 9 A H8 5.831 2.831 5.831 5.834 5.710 5.854 0.023 8 0 "[ . 1 . 2 ]" 1
177 1 12 A H1' 1 12 A H8 6.085 3.085 6.085 3.751 3.643 3.869 . 0 0 "[ . 1 . 2 ]" 1
178 1 9 A H1' 1 9 A H2 6.193 3.193 6.193 4.568 4.475 4.677 . 0 0 "[ . 1 . 2 ]" 1
179 1 8 G H8 1 9 A H8 6.561 3.561 6.561 5.959 5.134 6.578 0.017 19 0 "[ . 1 . 2 ]" 1
180 1 1 G H8 1 2 G H8 6.160 3.160 6.160 4.758 4.387 5.093 . 0 0 "[ . 1 . 2 ]" 1
181 1 12 A H8 1 13 A H8 6.248 3.248 6.248 4.750 4.251 5.128 . 0 0 "[ . 1 . 2 ]" 1
182 1 9 A H8 1 11 A H8 6.859 3.859 6.859 5.375 4.807 6.196 . 0 0 "[ . 1 . 2 ]" 1
183 1 3 C H6 1 4 U H6 7.083 4.083 7.083 4.890 4.796 4.983 . 0 0 "[ . 1 . 2 ]" 1
184 1 13 A H2 1 14 A H8 5.769 2.769 5.769 4.809 4.658 4.944 . 0 0 "[ . 1 . 2 ]" 1
185 1 12 A H2 1 13 A H8 6.723 3.723 6.723 4.889 4.627 5.347 . 0 0 "[ . 1 . 2 ]" 1
186 1 14 A H8 1 15 G H8 5.680 2.680 5.680 5.083 5.026 5.144 . 0 0 "[ . 1 . 2 ]" 1
187 1 6 U H6 1 13 A H2 6.253 3.253 6.253 4.533 4.122 5.161 . 0 0 "[ . 1 . 2 ]" 1
188 1 15 G H8 1 16 C H6 5.894 2.894 5.894 4.597 4.462 4.728 . 0 0 "[ . 1 . 2 ]" 1
189 1 13 A H2 1 14 A H2 6.092 3.092 6.092 5.311 5.138 5.679 . 0 0 "[ . 1 . 2 ]" 1
190 1 2 G H1' 1 3 C H5 6.431 3.431 6.431 5.876 5.766 5.910 . 0 0 "[ . 1 . 2 ]" 1
191 1 2 G H1' 1 3 C H1' 6.875 3.875 6.875 5.560 5.482 5.640 . 0 0 "[ . 1 . 2 ]" 1
192 1 16 C H1' 1 17 C H1' 6.494 3.494 6.494 5.828 5.421 6.010 . 0 0 "[ . 1 . 2 ]" 1
193 1 11 A H1' 1 12 A H1' 5.902 2.902 5.902 5.391 4.748 5.758 . 0 0 "[ . 1 . 2 ]" 1
194 1 6 U H1' 1 6 U H5 6.903 3.903 6.903 5.343 5.323 5.386 . 0 0 "[ . 1 . 2 ]" 1
195 1 15 G H1' 1 16 C H5 7.010 4.010 7.010 5.971 5.931 5.999 . 0 0 "[ . 1 . 2 ]" 1
196 1 3 C H1' 1 3 C H5 6.525 3.525 6.525 5.440 5.434 5.447 . 0 0 "[ . 1 . 2 ]" 1
197 1 3 C H5 1 4 U H5 6.627 3.627 6.627 3.622 3.619 3.626 0.008 12 0 "[ . 1 . 2 ]" 1
198 1 14 A H1' 1 15 G H1' 7.384 4.384 7.384 6.065 5.990 6.154 . 0 0 "[ . 1 . 2 ]" 1
199 1 9 A H8 1 11 A H1' 7.083 4.083 7.083 6.708 6.095 7.097 0.014 20 0 "[ . 1 . 2 ]" 1
200 1 9 A H2 1 12 A H1' 99.000 5.000 99.000 6.765 5.925 7.292 . 0 0 "[ . 1 . 2 ]" 1
201 1 9 A H2 1 12 A H2 99.000 5.000 99.000 9.639 8.661 10.659 . 0 0 "[ . 1 . 2 ]" 1
202 1 11 A H2 1 12 A H2 99.000 5.000 99.000 6.114 4.998 7.585 0.002 5 0 "[ . 1 . 2 ]" 1
203 1 7 G H1' 1 11 A H2 99.000 5.000 99.000 6.397 5.657 6.914 . 0 0 "[ . 1 . 2 ]" 1
204 1 7 G H8 1 12 A H2 99.000 5.000 99.000 5.997 5.205 6.566 . 0 0 "[ . 1 . 2 ]" 1
stop_
save_
save_distance_constraint_statistics_2
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 2
_Distance_constraint_stats_list.Constraint_count 14
_Distance_constraint_stats_list.Viol_count 2
_Distance_constraint_stats_list.Viol_total 0.109
_Distance_constraint_stats_list.Viol_max 0.004
_Distance_constraint_stats_list.Viol_rms 0.0003
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0000
_Distance_constraint_stats_list.Viol_average_violations_only 0.0026
_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 . 2 ]"
1 2 G 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 3 C 0.001 0.001 11 0 "[ . 1 . 2 ]"
1 4 U 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 5 U 0.004 0.004 3 0 "[ . 1 . 2 ]"
1 6 U 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 12 A 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 13 A 0.004 0.004 3 0 "[ . 1 . 2 ]"
1 14 A 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 15 G 0.001 0.001 11 0 "[ . 1 . 2 ]"
1 16 C 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 17 C 0.000 0.000 . 0 "[ . 1 . 2 ]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 1 G H21 1 17 C O2 . . 2.200 1.977 1.963 1.996 . 0 0 "[ . 1 . 2 ]" 2
2 1 1 G H1 1 17 C N3 . . 2.200 2.014 1.991 2.028 . 0 0 "[ . 1 . 2 ]" 2
3 1 1 G O6 1 17 C H41 . . 2.200 2.004 1.989 2.045 . 0 0 "[ . 1 . 2 ]" 2
4 1 2 G H21 1 16 C O2 . . 2.200 2.013 1.985 2.043 . 0 0 "[ . 1 . 2 ]" 2
5 1 2 G H1 1 16 C N3 . . 2.200 2.018 2.005 2.038 . 0 0 "[ . 1 . 2 ]" 2
6 1 2 G O6 1 16 C H41 . . 2.200 2.008 1.988 2.034 . 0 0 "[ . 1 . 2 ]" 2
7 1 3 C O2 1 15 G H21 . . 2.200 1.946 1.930 1.961 . 0 0 "[ . 1 . 2 ]" 2
8 1 3 C N3 1 15 G H1 . . 2.200 1.966 1.955 1.977 . 0 0 "[ . 1 . 2 ]" 2
9 1 3 C H41 1 15 G O6 . . 2.200 2.112 2.052 2.201 0.001 11 0 "[ . 1 . 2 ]" 2
10 1 4 U H3 1 14 A N1 . . 2.200 1.963 1.929 1.979 . 0 0 "[ . 1 . 2 ]" 2
11 1 4 U O4 1 14 A H61 . . 2.200 1.983 1.960 2.023 . 0 0 "[ . 1 . 2 ]" 2
12 1 5 U H3 1 13 A N1 . . 2.200 2.009 1.982 2.049 . 0 0 "[ . 1 . 2 ]" 2
13 1 5 U O4 1 13 A H61 . . 2.200 2.054 1.987 2.204 0.004 3 0 "[ . 1 . 2 ]" 2
14 1 6 U H3 1 12 A N1 . . 5.000 2.109 1.959 4.514 . 0 0 "[ . 1 . 2 ]" 2
stop_
save_
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