NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
375465 |
1f5g   |
4614 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1f5g
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 184
_Distance_constraint_stats_list.Viol_count 763
_Distance_constraint_stats_list.Viol_total 1177.201
_Distance_constraint_stats_list.Viol_max 0.142
_Distance_constraint_stats_list.Viol_rms 0.0272
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0095
_Distance_constraint_stats_list.Viol_average_violations_only 0.0593
_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 4.437 0.131 23 0 "[ . 1 . 2 . ]"
1 2 C 6.825 0.131 23 0 "[ . 1 . 2 . ]"
1 3 A 2.421 0.095 23 0 "[ . 1 . 2 . ]"
1 4 G 0.043 0.043 24 0 "[ . 1 . 2 . ]"
1 5 G 1.062 0.045 23 0 "[ . 1 . 2 . ]"
1 6 C 1.211 0.081 20 0 "[ . 1 . 2 . ]"
1 7 G 1.218 0.081 20 0 "[ . 1 . 2 . ]"
1 8 U 4.131 0.083 19 0 "[ . 1 . 2 . ]"
1 9 G 8.810 0.142 23 0 "[ . 1 . 2 . ]"
1 10 C 5.802 0.142 23 0 "[ . 1 . 2 . ]"
2 1 G 4.462 0.134 15 0 "[ . 1 . 2 . ]"
2 2 C 6.773 0.134 15 0 "[ . 1 . 2 . ]"
2 3 A 2.468 0.118 6 0 "[ . 1 . 2 . ]"
2 4 G 0.299 0.118 6 0 "[ . 1 . 2 . ]"
2 5 G 1.039 0.042 5 0 "[ . 1 . 2 . ]"
2 6 C 1.122 0.086 14 0 "[ . 1 . 2 . ]"
2 7 G 1.264 0.086 14 0 "[ . 1 . 2 . ]"
2 8 U 4.451 0.077 17 0 "[ . 1 . 2 . ]"
2 9 G 8.651 0.139 10 0 "[ . 1 . 2 . ]"
2 10 C 5.841 0.139 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 1 G H1' 1 1 G H8 . 2.590 4.809 3.776 3.764 3.823 . 0 0 "[ . 1 . 2 . ]" 1
2 1 1 G H1' 1 2 C H6 . 2.357 4.377 4.503 4.498 4.508 0.131 23 0 "[ . 1 . 2 . ]" 1
3 1 1 G H2' 1 1 G H8 . 2.129 3.953 3.997 3.925 4.012 0.059 4 0 "[ . 1 . 2 . ]" 1
4 1 1 G H1' 1 1 G H2' . . 3.385 2.675 2.669 2.688 . 0 0 "[ . 1 . 2 . ]" 1
5 1 1 G H2' 1 2 C H5 . 2.714 5.040 3.786 3.720 3.827 . 0 0 "[ . 1 . 2 . ]" 1
6 1 1 G H2' 1 2 C H6 . . 3.066 2.032 1.993 2.045 . 0 0 "[ . 1 . 2 . ]" 1
7 1 1 G H3' 1 1 G H8 . 2.029 3.768 2.917 2.851 2.981 . 0 0 "[ . 1 . 2 . ]" 1
8 1 1 G H1' 1 1 G H3' . 2.239 4.158 3.761 3.750 3.788 . 0 0 "[ . 1 . 2 . ]" 1
9 1 1 G H3' 1 2 C H5 . 2.197 4.080 3.587 3.535 3.793 . 0 0 "[ . 1 . 2 . ]" 1
10 1 1 G H3' 1 2 C H6 . . 3.430 3.052 2.995 3.255 . 0 0 "[ . 1 . 2 . ]" 1
11 1 1 G H4' 1 1 G H8 . 3.244 5.500 4.346 4.319 4.454 . 0 0 "[ . 1 . 2 . ]" 1
12 1 1 G H1' 1 1 G H4' . 2.293 4.259 3.330 3.236 3.367 . 0 0 "[ . 1 . 2 . ]" 1
13 1 2 C H1' 1 2 C H2' . . 3.359 2.738 2.727 2.743 . 0 0 "[ . 1 . 2 . ]" 1
14 1 2 C H1' 1 2 C H3' . 2.362 4.387 3.804 3.789 3.813 . 0 0 "[ . 1 . 2 . ]" 1
15 1 2 C H1' 1 2 C H6 . 2.394 4.446 3.623 3.614 3.640 . 0 0 "[ . 1 . 2 . ]" 1
16 1 2 C H5 1 2 C H6 . . 3.190 2.418 2.412 2.420 . 0 0 "[ . 1 . 2 . ]" 1
17 1 2 C H1' 1 3 A H8 . 2.717 5.045 4.793 4.643 4.831 . 0 0 "[ . 1 . 2 . ]" 1
18 1 2 C H2' 1 2 C H6 . 2.051 3.809 3.854 3.830 3.868 0.059 23 0 "[ . 1 . 2 . ]" 1
19 1 2 C H2' 1 3 A H8 . . 3.139 2.183 2.065 2.212 . 0 0 "[ . 1 . 2 . ]" 1
20 1 2 C H2' 1 3 A H1' . 2.031 3.772 3.845 3.802 3.867 0.095 23 0 "[ . 1 . 2 . ]" 1
21 1 2 C H3' 1 2 C H6 . . 3.188 2.772 2.687 2.811 . 0 0 "[ . 1 . 2 . ]" 1
22 1 2 C H3' 1 3 A H8 . 2.353 4.369 3.124 3.047 3.150 . 0 0 "[ . 1 . 2 . ]" 1
23 1 2 C H4' 1 2 C H6 . 2.513 4.667 4.134 4.120 4.149 . 0 0 "[ . 1 . 2 . ]" 1
24 1 2 C H4' 1 3 A H8 . 3.035 5.500 5.515 5.405 5.527 0.027 11 0 "[ . 1 . 2 . ]" 1
25 1 3 A H1' 1 3 A H8 . 2.611 4.849 3.782 3.702 3.804 . 0 0 "[ . 1 . 2 . ]" 1
26 1 3 A H1' 1 4 G H8 . 2.720 5.051 4.912 4.828 5.094 0.043 24 0 "[ . 1 . 2 . ]" 1
27 1 3 A H1' 1 3 A H2' . . 3.488 2.765 2.741 2.792 . 0 0 "[ . 1 . 2 . ]" 1
28 1 3 A H2' 1 4 G H8 . 2.143 3.980 2.296 2.205 3.117 . 0 0 "[ . 1 . 2 . ]" 1
29 1 3 A H3' 1 3 A H8 . . 3.649 3.171 3.086 3.634 . 0 0 "[ . 1 . 2 . ]" 1
30 1 3 A H1' 1 3 A H3' . 2.208 4.101 3.840 3.820 3.877 . 0 0 "[ . 1 . 2 . ]" 1
31 1 3 A H3' 1 4 G H8 . 2.183 4.055 2.890 2.647 3.201 . 0 0 "[ . 1 . 2 . ]" 1
32 1 4 G H1' 1 4 G H8 . . 5.500 3.827 3.748 3.877 . 0 0 "[ . 1 . 2 . ]" 1
33 1 4 G H1' 1 4 G H2' . . 5.500 2.719 2.702 2.731 . 0 0 "[ . 1 . 2 . ]" 1
34 1 4 G H2' 1 5 G H8 . . 3.248 2.192 2.117 2.348 . 0 0 "[ . 1 . 2 . ]" 1
35 1 4 G H3' 1 4 G H8 . . 3.622 2.891 2.672 3.189 . 0 0 "[ . 1 . 2 . ]" 1
36 1 5 G H1' 1 5 G H4' . . 3.500 3.299 3.224 3.328 . 0 0 "[ . 1 . 2 . ]" 1
37 1 5 G H1' 1 5 G H8 . 2.347 4.359 3.804 3.779 3.834 . 0 0 "[ . 1 . 2 . ]" 1
38 1 5 G H1' 1 6 C H6 . 2.516 4.673 4.710 4.694 4.718 0.045 23 0 "[ . 1 . 2 . ]" 1
39 1 5 G H1' 1 5 G H2' . . 3.258 2.718 2.715 2.727 . 0 0 "[ . 1 . 2 . ]" 1
40 1 5 G H2' 1 6 C H5 . 2.101 3.901 3.719 3.629 3.796 . 0 0 "[ . 1 . 2 . ]" 1
41 1 5 G H2' 1 6 C H6 . . 5.500 2.133 2.114 2.157 . 0 0 "[ . 1 . 2 . ]" 1
42 1 5 G H2' 1 6 C H1' . 2.420 4.495 4.125 3.963 4.391 . 0 0 "[ . 1 . 2 . ]" 1
43 1 5 G H3' 1 5 G H8 . 2.051 3.809 2.924 2.723 3.021 . 0 0 "[ . 1 . 2 . ]" 1
44 1 5 G H1' 1 5 G H3' . 2.172 4.034 3.795 3.779 3.803 . 0 0 "[ . 1 . 2 . ]" 1
45 1 5 G H3' 1 6 C H6 . . 3.372 3.348 3.141 3.396 0.024 26 0 "[ . 1 . 2 . ]" 1
46 1 5 G H4' 1 5 G H8 . . 5.500 4.422 4.407 4.440 . 0 0 "[ . 1 . 2 . ]" 1
47 1 6 C H1' 1 6 C H6 . 2.498 4.640 3.659 3.645 3.675 . 0 0 "[ . 1 . 2 . ]" 1
48 1 6 C H1' 1 6 C H2' . . 3.660 2.748 2.736 2.761 . 0 0 "[ . 1 . 2 . ]" 1
49 1 6 C H3' 1 6 C H5 . . 5.500 4.589 4.533 4.862 . 0 0 "[ . 1 . 2 . ]" 1
50 1 6 C H3' 1 6 C H6 . . 5.500 2.683 2.623 2.960 . 0 0 "[ . 1 . 2 . ]" 1
51 1 6 C H1' 1 6 C H3' . 2.080 3.862 3.792 3.782 3.843 . 0 0 "[ . 1 . 2 . ]" 1
52 1 6 C H1' 1 6 C H4' . 2.193 4.073 3.248 3.235 3.271 . 0 0 "[ . 1 . 2 . ]" 1
53 1 7 G H1' 1 7 G H8 . 2.037 3.784 2.689 2.627 2.851 . 0 0 "[ . 1 . 2 . ]" 1
54 1 7 G H1' 1 8 U H6 . 3.098 5.500 5.148 5.114 5.217 . 0 0 "[ . 1 . 2 . ]" 1
55 1 7 G H2' 1 7 G H8 . . 3.103 2.955 2.586 3.106 0.003 26 0 "[ . 1 . 2 . ]" 1
56 1 7 G H1' 1 7 G H2' . . 3.258 2.788 2.717 2.806 . 0 0 "[ . 1 . 2 . ]" 1
57 1 7 G H2' 1 8 U H5 . . 5.500 4.074 3.905 4.321 . 0 0 "[ . 1 . 2 . ]" 1
58 1 7 G H2' 1 8 U H6 . . 5.500 2.467 2.384 2.693 . 0 0 "[ . 1 . 2 . ]" 1
59 1 7 G H8 1 8 U H1' . 3.368 5.500 3.483 3.339 3.592 0.029 17 0 "[ . 1 . 2 . ]" 1
60 1 8 U H1' 1 8 U H6 . 2.317 4.304 3.698 3.686 3.706 . 0 0 "[ . 1 . 2 . ]" 1
61 1 8 U H1' 1 8 U H2' . . 3.633 2.701 2.698 2.709 . 0 0 "[ . 1 . 2 . ]" 1
62 1 8 U H1' 1 8 U H3' . 2.098 3.897 3.770 3.760 3.775 . 0 0 "[ . 1 . 2 . ]" 1
63 1 7 G H2' 1 8 U H1' . 2.094 3.890 3.926 3.912 3.949 0.059 14 0 "[ . 1 . 2 . ]" 1
64 1 8 U H1' 1 9 G H8 . 2.408 4.471 4.545 4.534 4.554 0.083 19 0 "[ . 1 . 2 . ]" 1
65 1 8 U H2' 1 8 U H6 . . 3.660 3.634 3.580 3.670 0.010 23 0 "[ . 1 . 2 . ]" 1
66 1 8 U H2' 1 9 G H8 . . 5.500 1.942 1.933 1.958 . 0 0 "[ . 1 . 2 . ]" 1
67 1 8 U H3' 1 8 U H5 . 2.304 4.279 4.322 4.316 4.336 0.057 17 0 "[ . 1 . 2 . ]" 1
68 1 8 U H3' 1 8 U H6 . . 5.500 2.382 2.358 2.409 . 0 0 "[ . 1 . 2 . ]" 1
69 1 8 U H3' 1 9 G H8 . . 3.315 3.263 3.152 3.319 0.004 19 0 "[ . 1 . 2 . ]" 1
70 1 9 G H1' 1 9 G H8 . 2.449 4.547 3.717 3.711 3.727 . 0 0 "[ . 1 . 2 . ]" 1
71 1 9 G H1' 1 10 C H6 . 2.290 4.253 4.394 4.392 4.395 0.142 23 0 "[ . 1 . 2 . ]" 1
72 1 9 G H2' 1 9 G H8 . 2.348 4.361 4.089 4.069 4.103 . 0 0 "[ . 1 . 2 . ]" 1
73 1 9 G H1' 1 9 G H2' . . 3.186 2.657 2.655 2.659 . 0 0 "[ . 1 . 2 . ]" 1
74 1 9 G H2' 1 10 C H5 . 2.478 4.602 3.767 3.737 3.791 . 0 0 "[ . 1 . 2 . ]" 1
75 1 9 G H2' 1 10 C H6 . . 5.500 1.996 1.989 2.000 . 0 0 "[ . 1 . 2 . ]" 1
76 1 9 G H3' 1 9 G H8 . . 5.500 2.949 2.909 2.974 . 0 0 "[ . 1 . 2 . ]" 1
77 1 9 G H1' 1 9 G H3' . 2.166 4.022 3.790 3.781 3.794 . 0 0 "[ . 1 . 2 . ]" 1
78 1 9 G H3' 1 10 C H6 . 2.234 4.148 2.938 2.850 3.037 . 0 0 "[ . 1 . 2 . ]" 1
79 1 9 G H4' 1 9 G H8 . 2.178 4.046 4.169 4.166 4.175 0.129 6 0 "[ . 1 . 2 . ]" 1
80 1 9 G H1' 1 9 G H4' . . 5.500 3.392 3.380 3.399 . 0 0 "[ . 1 . 2 . ]" 1
81 1 10 C H1' 1 10 C H6 . 2.338 4.342 3.625 3.601 3.641 . 0 0 "[ . 1 . 2 . ]" 1
82 1 10 C H2' 1 10 C H5 . 2.763 5.131 5.152 5.147 5.156 0.025 19 0 "[ . 1 . 2 . ]" 1
83 1 10 C H2' 1 10 C H6 . 2.389 4.438 3.805 3.794 3.819 . 0 0 "[ . 1 . 2 . ]" 1
84 1 10 C H1' 1 10 C H2' . . 3.239 2.777 2.768 2.792 . 0 0 "[ . 1 . 2 . ]" 1
85 1 10 C H3' 1 10 C H5 . 2.700 5.014 4.524 4.454 4.632 . 0 0 "[ . 1 . 2 . ]" 1
86 1 10 C H3' 1 10 C H6 . . 3.347 2.778 2.700 2.896 . 0 0 "[ . 1 . 2 . ]" 1
87 1 10 C H1' 1 10 C H3' . 2.271 4.218 3.804 3.786 3.830 . 0 0 "[ . 1 . 2 . ]" 1
88 1 10 C H4' 1 10 C H6 . 2.183 4.055 4.117 4.108 4.131 0.076 19 0 "[ . 1 . 2 . ]" 1
89 1 10 C H1' 1 10 C H4' . 2.169 4.029 3.228 3.219 3.236 . 0 0 "[ . 1 . 2 . ]" 1
90 1 6 C H2' 1 7 G H1' . 3.500 999.000 4.213 3.419 4.342 0.081 20 0 "[ . 1 . 2 . ]" 1
91 2 1 G H1' 2 1 G H8 . 2.590 4.809 3.775 3.766 3.793 . 0 0 "[ . 1 . 2 . ]" 1
92 2 1 G H1' 2 2 C H6 . 2.357 4.377 4.506 4.501 4.511 0.134 15 0 "[ . 1 . 2 . ]" 1
93 2 1 G H2' 2 1 G H8 . 2.129 3.953 3.996 3.974 4.005 0.052 23 0 "[ . 1 . 2 . ]" 1
94 2 1 G H1' 2 1 G H2' . . 3.385 2.680 2.676 2.696 . 0 0 "[ . 1 . 2 . ]" 1
95 2 1 G H2' 2 2 C H5 . 2.714 5.040 3.806 3.687 3.830 . 0 0 "[ . 1 . 2 . ]" 1
96 2 1 G H2' 2 2 C H6 . . 3.066 2.035 2.004 2.046 . 0 0 "[ . 1 . 2 . ]" 1
97 2 1 G H3' 2 1 G H8 . 2.029 3.768 2.908 2.873 3.006 . 0 0 "[ . 1 . 2 . ]" 1
98 2 1 G H1' 2 1 G H3' . 2.239 4.158 3.752 3.747 3.779 . 0 0 "[ . 1 . 2 . ]" 1
99 2 1 G H3' 2 2 C H5 . 2.197 4.080 3.605 3.572 3.759 . 0 0 "[ . 1 . 2 . ]" 1
100 2 1 G H3' 2 2 C H6 . . 3.430 3.041 3.001 3.261 . 0 0 "[ . 1 . 2 . ]" 1
101 2 1 G H4' 2 1 G H8 . 3.244 5.500 4.352 4.337 4.496 . 0 0 "[ . 1 . 2 . ]" 1
102 2 1 G H1' 2 1 G H4' . 2.293 4.259 3.308 3.203 3.330 . 0 0 "[ . 1 . 2 . ]" 1
103 2 2 C H1' 2 2 C H2' . . 3.359 2.739 2.732 2.743 . 0 0 "[ . 1 . 2 . ]" 1
104 2 2 C H1' 2 2 C H3' . 2.362 4.387 3.804 3.796 3.808 . 0 0 "[ . 1 . 2 . ]" 1
105 2 2 C H1' 2 2 C H6 . 2.394 4.446 3.622 3.615 3.633 . 0 0 "[ . 1 . 2 . ]" 1
106 2 2 C H5 2 2 C H6 . . 3.190 2.418 2.416 2.420 . 0 0 "[ . 1 . 2 . ]" 1
107 2 2 C H1' 2 3 A H8 . 2.717 5.045 4.771 4.702 4.813 . 0 0 "[ . 1 . 2 . ]" 1
108 2 2 C H2' 2 2 C H6 . 2.051 3.809 3.855 3.843 3.865 0.056 23 0 "[ . 1 . 2 . ]" 1
109 2 2 C H2' 2 3 A H8 . . 3.139 2.178 2.109 2.205 . 0 0 "[ . 1 . 2 . ]" 1
110 2 2 C H2' 2 3 A H1' . 2.031 3.772 3.839 3.813 3.864 0.092 23 0 "[ . 1 . 2 . ]" 1
111 2 2 C H3' 2 2 C H6 . . 3.188 2.777 2.735 2.795 . 0 0 "[ . 1 . 2 . ]" 1
112 2 2 C H3' 2 3 A H8 . 2.353 4.369 3.111 3.035 3.144 . 0 0 "[ . 1 . 2 . ]" 1
113 2 2 C H4' 2 2 C H6 . 2.513 4.667 4.139 4.124 4.144 . 0 0 "[ . 1 . 2 . ]" 1
114 2 2 C H4' 2 3 A H8 . 3.035 5.500 5.515 5.428 5.532 0.032 15 0 "[ . 1 . 2 . ]" 1
115 2 3 A H1' 2 3 A H8 . 2.611 4.849 3.765 3.695 3.793 . 0 0 "[ . 1 . 2 . ]" 1
116 2 3 A H1' 2 4 G H8 . 2.720 5.051 4.916 4.811 5.169 0.118 6 0 "[ . 1 . 2 . ]" 1
117 2 3 A H1' 2 3 A H2' . . 3.488 2.762 2.727 2.792 . 0 0 "[ . 1 . 2 . ]" 1
118 2 3 A H2' 2 4 G H8 . 2.143 3.980 2.358 2.171 3.483 . 0 0 "[ . 1 . 2 . ]" 1
119 2 3 A H3' 2 3 A H8 . . 3.649 3.184 3.072 3.555 . 0 0 "[ . 1 . 2 . ]" 1
120 2 3 A H1' 2 3 A H3' . 2.208 4.101 3.829 3.824 3.837 . 0 0 "[ . 1 . 2 . ]" 1
121 2 3 A H3' 2 4 G H8 . 2.183 4.055 2.826 2.695 3.189 . 0 0 "[ . 1 . 2 . ]" 1
122 2 4 G H1' 2 4 G H8 . . 5.500 3.819 3.570 3.864 . 0 0 "[ . 1 . 2 . ]" 1
123 2 4 G H1' 2 4 G H2' . . 5.500 2.730 2.680 2.853 . 0 0 "[ . 1 . 2 . ]" 1
124 2 4 G H2' 2 5 G H8 . . 3.248 2.186 2.125 2.444 . 0 0 "[ . 1 . 2 . ]" 1
125 2 4 G H3' 2 4 G H8 . . 3.622 2.878 2.711 3.667 0.045 6 0 "[ . 1 . 2 . ]" 1
126 2 5 G H1' 2 5 G H4' . . 3.500 3.271 3.168 3.332 . 0 0 "[ . 1 . 2 . ]" 1
127 2 5 G H1' 2 5 G H8 . 2.347 4.359 3.797 3.772 3.818 . 0 0 "[ . 1 . 2 . ]" 1
128 2 5 G H1' 2 6 C H6 . 2.516 4.673 4.710 4.690 4.715 0.042 5 0 "[ . 1 . 2 . ]" 1
129 2 5 G H1' 2 5 G H2' . . 3.258 2.723 2.714 2.740 . 0 0 "[ . 1 . 2 . ]" 1
130 2 5 G H2' 2 6 C H5 . 2.101 3.901 3.735 3.624 3.842 . 0 0 "[ . 1 . 2 . ]" 1
131 2 5 G H2' 2 6 C H6 . . 5.500 2.135 2.110 2.158 . 0 0 "[ . 1 . 2 . ]" 1
132 2 5 G H2' 2 6 C H1' . 2.420 4.495 4.105 3.871 4.196 . 0 0 "[ . 1 . 2 . ]" 1
133 2 5 G H3' 2 5 G H8 . 2.051 3.809 2.932 2.849 3.031 . 0 0 "[ . 1 . 2 . ]" 1
134 2 5 G H1' 2 5 G H3' . 2.172 4.034 3.787 3.782 3.794 . 0 0 "[ . 1 . 2 . ]" 1
135 2 5 G H3' 2 6 C H6 . . 3.372 3.352 3.110 3.390 0.018 23 0 "[ . 1 . 2 . ]" 1
136 2 5 G H4' 2 5 G H8 . . 5.500 4.436 4.398 4.467 . 0 0 "[ . 1 . 2 . ]" 1
137 2 6 C H1' 2 6 C H6 . 2.498 4.640 3.651 3.638 3.663 . 0 0 "[ . 1 . 2 . ]" 1
138 2 6 C H1' 2 6 C H2' . . 3.660 2.747 2.737 2.775 . 0 0 "[ . 1 . 2 . ]" 1
139 2 6 C H3' 2 6 C H5 . . 5.500 4.595 4.509 4.947 . 0 0 "[ . 1 . 2 . ]" 1
140 2 6 C H3' 2 6 C H6 . . 5.500 2.693 2.607 2.974 . 0 0 "[ . 1 . 2 . ]" 1
141 2 6 C H1' 2 6 C H3' . 2.080 3.862 3.783 3.770 3.856 . 0 0 "[ . 1 . 2 . ]" 1
142 2 6 C H1' 2 6 C H4' . 2.193 4.073 3.241 3.222 3.278 . 0 0 "[ . 1 . 2 . ]" 1
143 2 7 G H1' 2 7 G H8 . 2.037 3.784 2.714 2.648 2.874 . 0 0 "[ . 1 . 2 . ]" 1
144 2 7 G H1' 2 8 U H6 . 3.098 5.500 5.161 5.036 5.347 . 0 0 "[ . 1 . 2 . ]" 1
145 2 7 G H2' 2 7 G H8 . . 3.103 2.892 2.535 3.110 0.007 24 0 "[ . 1 . 2 . ]" 1
146 2 7 G H1' 2 7 G H2' . . 3.258 2.790 2.703 2.814 . 0 0 "[ . 1 . 2 . ]" 1
147 2 7 G H2' 2 8 U H5 . . 5.500 4.095 3.689 4.584 . 0 0 "[ . 1 . 2 . ]" 1
148 2 7 G H2' 2 8 U H6 . . 5.500 2.488 2.286 2.884 . 0 0 "[ . 1 . 2 . ]" 1
149 2 7 G H8 2 8 U H1' . 3.368 5.500 3.446 3.334 3.811 0.034 14 0 "[ . 1 . 2 . ]" 1
150 2 8 U H1' 2 8 U H6 . 2.317 4.304 3.688 3.672 3.709 . 0 0 "[ . 1 . 2 . ]" 1
151 2 8 U H1' 2 8 U H2' . . 3.633 2.706 2.702 2.716 . 0 0 "[ . 1 . 2 . ]" 1
152 2 8 U H1' 2 8 U H3' . 2.098 3.897 3.759 3.731 3.766 . 0 0 "[ . 1 . 2 . ]" 1
153 2 7 G H2' 2 8 U H1' . 2.094 3.890 3.928 3.912 3.957 0.067 18 0 "[ . 1 . 2 . ]" 1
154 2 8 U H1' 2 9 G H8 . 2.408 4.471 4.540 4.529 4.548 0.077 17 0 "[ . 1 . 2 . ]" 1
155 2 8 U H2' 2 8 U H6 . . 3.660 3.667 3.562 3.680 0.020 18 0 "[ . 1 . 2 . ]" 1
156 2 8 U H2' 2 9 G H8 . . 5.500 1.951 1.933 1.964 . 0 0 "[ . 1 . 2 . ]" 1
157 2 8 U H3' 2 8 U H5 . 2.304 4.279 4.325 4.315 4.339 0.060 18 0 "[ . 1 . 2 . ]" 1
158 2 8 U H3' 2 8 U H6 . . 5.500 2.382 2.306 2.413 . 0 0 "[ . 1 . 2 . ]" 1
159 2 8 U H3' 2 9 G H8 . . 3.315 3.222 3.097 3.321 0.006 21 0 "[ . 1 . 2 . ]" 1
160 2 9 G H1' 2 9 G H8 . 2.449 4.547 3.715 3.708 3.728 . 0 0 "[ . 1 . 2 . ]" 1
161 2 9 G H1' 2 10 C H6 . 2.290 4.253 4.391 4.389 4.392 0.139 10 0 "[ . 1 . 2 . ]" 1
162 2 9 G H2' 2 9 G H8 . 2.348 4.361 4.103 4.076 4.120 . 0 0 "[ . 1 . 2 . ]" 1
163 2 9 G H1' 2 9 G H2' . . 3.186 2.659 2.657 2.662 . 0 0 "[ . 1 . 2 . ]" 1
164 2 9 G H2' 2 10 C H5 . 2.478 4.602 3.784 3.776 3.810 . 0 0 "[ . 1 . 2 . ]" 1
165 2 9 G H2' 2 10 C H6 . . 5.500 2.001 1.995 2.008 . 0 0 "[ . 1 . 2 . ]" 1
166 2 9 G H3' 2 9 G H8 . . 5.500 2.931 2.888 2.960 . 0 0 "[ . 1 . 2 . ]" 1
167 2 9 G H1' 2 9 G H3' . 2.166 4.022 3.779 3.771 3.783 . 0 0 "[ . 1 . 2 . ]" 1
168 2 9 G H3' 2 10 C H6 . 2.234 4.148 2.907 2.832 3.037 . 0 0 "[ . 1 . 2 . ]" 1
169 2 9 G H4' 2 9 G H8 . 2.178 4.046 4.171 4.168 4.176 0.130 24 0 "[ . 1 . 2 . ]" 1
170 2 9 G H1' 2 9 G H4' . . 5.500 3.379 3.366 3.389 . 0 0 "[ . 1 . 2 . ]" 1
171 2 10 C H1' 2 10 C H6 . 2.338 4.342 3.626 3.595 3.637 . 0 0 "[ . 1 . 2 . ]" 1
172 2 10 C H2' 2 10 C H5 . 2.763 5.131 5.162 5.157 5.167 0.036 26 0 "[ . 1 . 2 . ]" 1
173 2 10 C H2' 2 10 C H6 . 2.389 4.438 3.823 3.812 3.837 . 0 0 "[ . 1 . 2 . ]" 1
174 2 10 C H1' 2 10 C H2' . . 3.239 2.769 2.764 2.789 . 0 0 "[ . 1 . 2 . ]" 1
175 2 10 C H3' 2 10 C H5 . 2.700 5.014 4.497 4.446 4.623 . 0 0 "[ . 1 . 2 . ]" 1
176 2 10 C H3' 2 10 C H6 . . 3.347 2.772 2.716 2.905 . 0 0 "[ . 1 . 2 . ]" 1
177 2 10 C H1' 2 10 C H3' . 2.271 4.218 3.798 3.785 3.831 . 0 0 "[ . 1 . 2 . ]" 1
178 2 10 C H4' 2 10 C H6 . 2.183 4.055 4.111 4.104 4.129 0.074 24 0 "[ . 1 . 2 . ]" 1
179 2 10 C H1' 2 10 C H4' . 2.169 4.029 3.248 3.235 3.259 . 0 0 "[ . 1 . 2 . ]" 1
180 2 6 C H2' 2 7 G H1' . 3.500 999.000 4.104 3.414 4.427 0.086 14 0 "[ . 1 . 2 . ]" 1
181 1 9 G H1' 2 3 A H2 . 2.229 4.140 3.735 3.570 3.862 . 0 0 "[ . 1 . 2 . ]" 1
182 1 3 A H2 2 9 G H1' . 2.229 4.140 3.695 3.503 3.779 . 0 0 "[ . 1 . 2 . ]" 1
183 1 5 G H1 2 7 G H8 . . 5.000 4.772 4.546 5.010 0.010 24 0 "[ . 1 . 2 . ]" 1
184 1 7 G H8 2 5 G H1 . . 5.000 4.879 4.566 5.002 0.002 17 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 22
_Distance_constraint_stats_list.Viol_count 3
_Distance_constraint_stats_list.Viol_total 1.655
_Distance_constraint_stats_list.Viol_max 0.045
_Distance_constraint_stats_list.Viol_rms 0.0019
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0001
_Distance_constraint_stats_list.Viol_average_violations_only 0.0212
_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 C 0.000 0.000 . 0 "[ . 1 . 2 . ]"
1 3 A 0.010 0.010 22 0 "[ . 1 . 2 . ]"
1 5 G 0.000 0.000 . 0 "[ . 1 . 2 . ]"
1 6 C 0.000 0.000 . 0 "[ . 1 . 2 . ]"
1 8 U 0.009 0.009 12 0 "[ . 1 . 2 . ]"
1 9 G 0.000 0.000 . 0 "[ . 1 . 2 . ]"
1 10 C 0.045 0.045 22 0 "[ . 1 . 2 . ]"
2 1 G 0.045 0.045 22 0 "[ . 1 . 2 . ]"
2 2 C 0.000 0.000 . 0 "[ . 1 . 2 . ]"
2 3 A 0.009 0.009 12 0 "[ . 1 . 2 . ]"
2 5 G 0.000 0.000 . 0 "[ . 1 . 2 . ]"
2 6 C 0.000 0.000 . 0 "[ . 1 . 2 . ]"
2 8 U 0.010 0.010 22 0 "[ . 1 . 2 . ]"
2 9 G 0.000 0.000 . 0 "[ . 1 . 2 . ]"
2 10 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 H1 2 10 C N3 . . 2.500 1.962 1.953 1.973 . 0 0 "[ . 1 . 2 . ]" 2
2 1 1 G O6 2 10 C H41 . . 2.500 1.966 1.955 1.975 . 0 0 "[ . 1 . 2 . ]" 2
3 1 1 G H21 2 10 C O2 . . 2.500 1.848 1.843 1.857 . 0 0 "[ . 1 . 2 . ]" 2
4 1 2 C N3 2 9 G H1 . . 2.500 1.943 1.934 1.948 . 0 0 "[ . 1 . 2 . ]" 2
5 1 2 C H41 2 9 G O6 . . 2.500 1.933 1.917 1.943 . 0 0 "[ . 1 . 2 . ]" 2
6 1 2 C O2 2 9 G H21 . . 2.500 1.860 1.849 1.875 . 0 0 "[ . 1 . 2 . ]" 2
7 1 5 G H1 2 6 C N3 . . 2.500 1.972 1.956 1.988 . 0 0 "[ . 1 . 2 . ]" 2
8 1 5 G O6 2 6 C H41 . . 2.500 1.912 1.894 1.953 . 0 0 "[ . 1 . 2 . ]" 2
9 1 5 G H21 2 6 C O2 . . 2.500 1.893 1.840 1.927 . 0 0 "[ . 1 . 2 . ]" 2
10 1 6 C N3 2 5 G H1 . . 2.500 1.976 1.964 1.988 . 0 0 "[ . 1 . 2 . ]" 2
11 1 6 C H41 2 5 G O6 . . 2.500 1.916 1.892 1.959 . 0 0 "[ . 1 . 2 . ]" 2
12 1 6 C O2 2 5 G H21 . . 2.500 1.892 1.858 1.914 . 0 0 "[ . 1 . 2 . ]" 2
13 1 9 G H1 2 2 C N3 . . 2.500 1.941 1.931 1.950 . 0 0 "[ . 1 . 2 . ]" 2
14 1 9 G O6 2 2 C H41 . . 2.500 1.933 1.920 1.949 . 0 0 "[ . 1 . 2 . ]" 2
15 1 9 G H21 2 2 C O2 . . 2.500 1.856 1.843 1.871 . 0 0 "[ . 1 . 2 . ]" 2
16 1 10 C N3 2 1 G H1 . . 2.500 1.963 1.954 1.973 . 0 0 "[ . 1 . 2 . ]" 2
17 1 10 C H41 2 1 G O6 . . 2.500 1.969 1.962 2.039 . 0 0 "[ . 1 . 2 . ]" 2
18 1 10 C O2 2 1 G H21 . . 3.000 1.845 1.755 1.861 0.045 22 0 "[ . 1 . 2 . ]" 2
19 1 3 A H61 2 8 U O4 . . 3.000 1.966 1.790 2.027 0.010 22 0 "[ . 1 . 2 . ]" 2
20 1 3 A N1 2 8 U H3 . . 3.000 2.119 2.064 2.178 . 0 0 "[ . 1 . 2 . ]" 2
21 1 8 U O4 2 3 A H61 . . 3.000 1.963 1.791 1.986 0.009 12 0 "[ . 1 . 2 . ]" 2
22 1 8 U H3 2 3 A N1 . . 3.000 2.142 2.077 2.227 . 0 0 "[ . 1 . 2 . ]" 2
stop_
save_
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