NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
627090 |
6f4z   |
34210 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_6f4z
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 121
_Distance_constraint_stats_list.Viol_total 30.972
_Distance_constraint_stats_list.Viol_max 0.092
_Distance_constraint_stats_list.Viol_rms 0.0081
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0017
_Distance_constraint_stats_list.Viol_average_violations_only 0.0256
_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 DG 0.551 0.092 3 0 "[ . 1]"
1 2 DG 0.756 0.080 7 0 "[ . 1]"
1 3 DG 0.119 0.029 6 0 "[ . 1]"
1 4 DA 0.000 0.000 . 0 "[ . 1]"
1 5 DT 0.050 0.021 3 0 "[ . 1]"
1 6 DG 0.040 0.021 3 0 "[ . 1]"
1 7 DG 0.071 0.023 8 0 "[ . 1]"
1 8 DG 0.634 0.052 10 0 "[ . 1]"
1 9 DA 0.087 0.026 7 0 "[ . 1]"
1 10 DC 0.061 0.013 5 0 "[ . 1]"
1 11 DA 0.268 0.038 6 0 "[ . 1]"
1 12 DC 0.218 0.038 6 0 "[ . 1]"
1 13 DA 1.201 0.092 3 0 "[ . 1]"
1 14 DG 0.603 0.061 3 0 "[ . 1]"
1 15 GFL 0.000 0.000 . 0 "[ . 1]"
1 16 DG 0.011 0.011 5 0 "[ . 1]"
1 17 DG 0.066 0.016 10 0 "[ . 1]"
1 18 DA 0.006 0.006 9 0 "[ . 1]"
1 19 DC 0.083 0.019 3 0 "[ . 1]"
1 20 DG 0.019 0.019 3 0 "[ . 1]"
1 21 DG 0.019 0.014 6 0 "[ . 1]"
1 22 DG 0.025 0.014 6 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 DG H1' 1 1 DG H8 2.900 . 4.000 2.570 2.535 2.601 . 0 0 "[ . 1]" 1
2 1 1 DG H2' 1 1 DG H8 5.500 4.000 7.000 4.360 4.243 4.545 . 0 0 "[ . 1]" 1
3 1 1 DG H2'' 1 1 DG H8 4.000 2.500 5.500 3.695 3.511 3.967 . 0 0 "[ . 1]" 1
4 1 1 DG H3' 1 1 DG H8 6.000 4.500 7.500 5.918 5.820 6.041 . 0 0 "[ . 1]" 1
5 1 2 DG H1' 1 2 DG H8 5.500 4.000 7.000 3.936 3.920 3.956 0.080 7 0 "[ . 1]" 1
6 1 2 DG H2' 1 2 DG H8 2.900 . 4.000 2.333 2.272 2.515 . 0 0 "[ . 1]" 1
7 1 2 DG H2'' 1 2 DG H8 4.000 2.500 5.500 3.416 3.195 3.982 . 0 0 "[ . 1]" 1
8 1 2 DG H3' 1 2 DG H8 4.000 2.500 5.500 4.568 4.111 4.709 . 0 0 "[ . 1]" 1
9 1 3 DG H1' 1 3 DG H4' 2.900 . 4.000 3.163 2.881 3.397 . 0 0 "[ . 1]" 1
10 1 3 DG H1' 1 3 DG H8 4.000 2.500 5.500 3.899 3.889 3.908 . 0 0 "[ . 1]" 1
11 1 3 DG H2' 1 3 DG H8 2.900 . 4.000 2.545 2.244 3.200 . 0 0 "[ . 1]" 1
12 1 3 DG H2'' 1 3 DG H8 4.000 2.500 5.500 3.939 3.624 4.421 . 0 0 "[ . 1]" 1
13 1 3 DG H3' 1 3 DG H8 4.000 2.500 5.500 3.784 2.700 4.421 . 0 0 "[ . 1]" 1
14 1 4 DA H1' 1 4 DA H2 5.500 4.000 7.000 4.508 4.448 4.571 . 0 0 "[ . 1]" 1
15 1 4 DA H1' 1 4 DA H8 4.000 2.500 5.500 3.890 3.860 3.916 . 0 0 "[ . 1]" 1
16 1 4 DA H1' 1 4 DA H4' 2.900 . 4.000 3.309 3.067 3.492 . 0 0 "[ . 1]" 1
17 1 4 DA H2' 1 4 DA H8 2.900 . 4.000 2.500 2.142 3.133 . 0 0 "[ . 1]" 1
18 1 4 DA H2'' 1 4 DA H8 4.000 2.500 5.500 3.818 3.451 4.420 . 0 0 "[ . 1]" 1
19 1 4 DA H3' 1 4 DA H8 4.000 2.500 5.500 4.482 4.159 4.753 . 0 0 "[ . 1]" 1
20 1 4 DA H4' 1 4 DA H8 5.500 4.000 7.000 4.944 4.499 5.253 . 0 0 "[ . 1]" 1
21 1 4 DA H5' 1 4 DA H8 4.000 2.500 5.500 3.890 3.364 4.903 . 0 0 "[ . 1]" 1
22 1 4 DA H5'' 1 4 DA H8 4.000 2.500 5.500 4.620 4.324 5.194 . 0 0 "[ . 1]" 1
23 1 5 DT H1' 1 5 DT H6 4.000 2.500 5.500 3.727 3.625 3.747 . 0 0 "[ . 1]" 1
24 1 5 DT H2' 1 5 DT H6 2.900 . 4.000 2.335 2.086 3.197 . 0 0 "[ . 1]" 1
25 1 5 DT H2'' 1 5 DT H6 4.000 2.500 5.500 3.714 3.253 4.354 . 0 0 "[ . 1]" 1
26 1 5 DT H3' 1 5 DT H6 5.500 4.000 7.000 4.193 3.989 4.800 0.011 7 0 "[ . 1]" 1
27 1 6 DG H1' 1 6 DG H8 2.900 . 4.000 2.494 2.471 2.519 . 0 0 "[ . 1]" 1
28 1 6 DG H2' 1 6 DG H8 5.500 4.000 7.000 4.552 4.329 4.698 . 0 0 "[ . 1]" 1
29 1 6 DG H2'' 1 6 DG H8 4.000 2.500 5.500 3.894 3.712 4.158 . 0 0 "[ . 1]" 1
30 1 6 DG H3' 1 6 DG H8 6.000 4.500 7.500 5.953 5.864 6.036 . 0 0 "[ . 1]" 1
31 1 7 DG H1' 1 7 DG H8 2.900 . 4.000 2.522 2.497 2.542 . 0 0 "[ . 1]" 1
32 1 7 DG H2' 1 7 DG H8 5.500 4.000 7.000 4.288 4.203 4.415 . 0 0 "[ . 1]" 1
33 1 7 DG H2'' 1 7 DG H8 4.000 2.500 5.500 3.575 3.440 3.812 . 0 0 "[ . 1]" 1
34 1 8 DG H1' 1 8 DG H8 5.500 4.000 7.000 3.954 3.948 3.966 0.052 10 0 "[ . 1]" 1
35 1 8 DG H2' 1 8 DG H8 2.900 . 4.000 2.403 2.291 2.686 . 0 0 "[ . 1]" 1
36 1 8 DG H2'' 1 8 DG H8 4.000 2.500 5.500 3.696 3.489 3.913 . 0 0 "[ . 1]" 1
37 1 8 DG H3' 1 8 DG H8 4.000 2.500 5.500 4.495 4.031 4.912 . 0 0 "[ . 1]" 1
38 1 9 DA H1' 1 9 DA H8 4.000 2.500 5.500 3.875 3.817 3.933 . 0 0 "[ . 1]" 1
39 1 9 DA H2' 1 9 DA H8 2.900 . 4.000 2.357 2.077 3.018 . 0 0 "[ . 1]" 1
40 1 9 DA H2'' 1 9 DA H8 4.000 2.500 5.500 3.677 3.233 4.265 . 0 0 "[ . 1]" 1
41 1 9 DA H3' 1 9 DA H8 4.000 2.500 5.500 3.957 2.474 4.551 0.026 7 0 "[ . 1]" 1
42 1 10 DC H2' 1 10 DC H6 4.000 2.500 5.500 2.871 2.578 3.248 . 0 0 "[ . 1]" 1
43 1 10 DC H2'' 1 10 DC H6 5.500 4.000 7.000 4.171 3.989 4.417 0.011 1 0 "[ . 1]" 1
44 1 10 DC H3' 1 10 DC H6 5.500 4.000 7.000 4.496 4.191 4.923 . 0 0 "[ . 1]" 1
45 1 11 DA H1' 1 11 DA H2 5.500 4.000 7.000 4.485 4.355 4.575 . 0 0 "[ . 1]" 1
46 1 11 DA H1' 1 11 DA H8 4.000 2.500 5.500 3.895 3.849 3.918 . 0 0 "[ . 1]" 1
47 1 11 DA H2' 1 11 DA H8 2.900 . 4.000 2.516 2.178 2.764 . 0 0 "[ . 1]" 1
48 1 11 DA H2'' 1 11 DA H8 5.000 3.000 7.000 3.887 3.334 4.182 . 0 0 "[ . 1]" 1
49 1 11 DA H3' 1 11 DA H8 4.000 2.500 5.500 4.361 4.031 4.814 . 0 0 "[ . 1]" 1
50 1 12 DC H1' 1 12 DC H6 4.000 2.500 5.500 3.630 3.348 3.763 . 0 0 "[ . 1]" 1
51 1 12 DC H2' 1 12 DC H6 2.900 . 4.000 2.840 2.070 4.010 0.010 10 0 "[ . 1]" 1
52 1 12 DC H2'' 1 12 DC H6 4.000 2.500 5.500 4.031 3.336 4.805 . 0 0 "[ . 1]" 1
53 1 12 DC H3' 1 12 DC H6 4.000 2.500 5.500 4.558 4.031 5.231 . 0 0 "[ . 1]" 1
54 1 13 DA H1' 1 13 DA H8 4.000 2.500 5.500 3.705 3.443 3.858 . 0 0 "[ . 1]" 1
55 1 13 DA H2' 1 13 DA H8 2.900 . 4.000 2.582 2.080 4.019 0.019 10 0 "[ . 1]" 1
56 1 13 DA H2'' 1 13 DA H8 4.000 2.500 5.500 3.509 2.726 4.818 . 0 0 "[ . 1]" 1
57 1 13 DA H3' 1 13 DA H8 5.500 4.000 7.000 4.615 4.137 5.481 . 0 0 "[ . 1]" 1
58 1 13 DA H5'' 1 13 DA H8 5.500 4.000 7.000 5.323 4.391 5.977 . 0 0 "[ . 1]" 1
59 1 14 DG H1' 1 14 DG H8 2.900 . 4.000 2.509 2.463 2.545 . 0 0 "[ . 1]" 1
60 1 14 DG H2' 1 14 DG H8 5.500 4.000 7.000 4.523 4.465 4.645 . 0 0 "[ . 1]" 1
61 1 14 DG H2'' 1 14 DG H8 4.000 2.500 5.500 3.905 3.756 4.052 . 0 0 "[ . 1]" 1
62 1 14 DG H3' 1 14 DG H8 6.000 4.500 7.500 5.981 5.910 6.023 . 0 0 "[ . 1]" 1
63 1 15 GFL H1' 1 15 GFL H8 5.000 3.000 7.000 3.871 3.850 3.902 . 0 0 "[ . 1]" 1
64 1 15 GFL H3' 1 15 GFL H8 5.000 3.000 7.000 4.423 4.164 4.729 . 0 0 "[ . 1]" 1
65 1 16 DG H1' 1 16 DG H3' 4.000 2.500 5.500 3.663 3.638 3.687 . 0 0 "[ . 1]" 1
66 1 16 DG H1' 1 16 DG H8 4.000 2.500 5.500 3.896 3.889 3.908 . 0 0 "[ . 1]" 1
67 1 16 DG H2' 1 16 DG H8 2.900 . 4.000 2.423 2.378 2.562 . 0 0 "[ . 1]" 1
68 1 16 DG H2'' 1 16 DG H8 4.000 2.500 5.500 3.564 3.423 3.820 . 0 0 "[ . 1]" 1
69 1 16 DG H3' 1 16 DG H8 4.000 2.500 5.500 4.713 4.661 4.750 . 0 0 "[ . 1]" 1
70 1 17 DG H1' 1 17 DG H2'' 2.900 . 4.000 2.281 2.268 2.300 . 0 0 "[ . 1]" 1
71 1 17 DG H1' 1 17 DG H3' 4.000 2.500 5.500 4.000 3.964 4.031 . 0 0 "[ . 1]" 1
72 1 17 DG H1' 1 17 DG H8 5.000 3.000 7.000 3.820 3.788 3.864 . 0 0 "[ . 1]" 1
73 1 17 DG H2' 1 17 DG H3' 2.900 . 4.000 2.268 2.259 2.277 . 0 0 "[ . 1]" 1
74 1 17 DG H2'' 1 17 DG H3' 2.900 . 4.000 2.793 2.778 2.804 . 0 0 "[ . 1]" 1
75 1 17 DG H2' 1 17 DG H8 2.900 . 4.000 2.091 2.061 2.137 . 0 0 "[ . 1]" 1
76 1 17 DG H2'' 1 17 DG H8 4.000 2.500 5.500 3.554 3.395 3.643 . 0 0 "[ . 1]" 1
77 1 17 DG H3' 1 17 DG H8 5.500 4.000 7.000 4.010 3.984 4.139 0.016 10 0 "[ . 1]" 1
78 1 18 DA H1' 1 18 DA H4' 2.900 . 4.000 3.122 3.019 3.216 . 0 0 "[ . 1]" 1
79 1 18 DA H1' 1 18 DA H8 4.000 2.500 5.500 3.907 3.900 3.912 . 0 0 "[ . 1]" 1
80 1 18 DA H2' 1 18 DA H8 2.900 . 4.000 2.577 2.485 2.705 . 0 0 "[ . 1]" 1
81 1 18 DA H2'' 1 18 DA H8 4.000 2.500 5.500 3.958 3.815 4.061 . 0 0 "[ . 1]" 1
82 1 18 DA H3' 1 18 DA H8 5.000 3.000 7.000 4.454 4.274 4.570 . 0 0 "[ . 1]" 1
83 1 18 DA H4' 1 18 DA H8 5.500 4.000 7.000 4.840 4.783 4.961 . 0 0 "[ . 1]" 1
84 1 18 DA H5' 1 18 DA H8 5.500 4.000 7.000 4.083 3.994 4.313 0.006 9 0 "[ . 1]" 1
85 1 18 DA H5'' 1 18 DA H8 5.500 4.000 7.000 4.919 4.765 5.124 . 0 0 "[ . 1]" 1
86 1 19 DC H2' 1 19 DC H6 5.500 4.000 7.000 4.054 3.985 4.249 0.015 9 0 "[ . 1]" 1
87 1 19 DC H2'' 1 19 DC H6 5.500 4.000 7.000 4.760 4.745 4.794 . 0 0 "[ . 1]" 1
88 1 19 DC H3' 1 19 DC H6 5.500 4.000 7.000 5.419 5.339 5.495 . 0 0 "[ . 1]" 1
89 1 20 DG H1' 1 20 DG H8 2.900 . 4.000 2.535 2.524 2.553 . 0 0 "[ . 1]" 1
90 1 20 DG H2' 1 20 DG H8 5.500 4.000 7.000 4.481 4.336 4.520 . 0 0 "[ . 1]" 1
91 1 20 DG H2'' 1 20 DG H8 4.000 2.500 5.500 3.881 3.687 4.029 . 0 0 "[ . 1]" 1
92 1 20 DG H3' 1 20 DG H8 6.000 4.500 7.500 6.001 5.888 6.092 . 0 0 "[ . 1]" 1
93 1 21 DG H1' 1 21 DG H8 2.900 . 4.000 2.510 2.491 2.548 . 0 0 "[ . 1]" 1
94 1 21 DG H2' 1 21 DG H8 5.000 3.000 7.000 4.232 4.095 4.329 . 0 0 "[ . 1]" 1
95 1 21 DG H2'' 1 21 DG H8 5.000 3.000 7.000 3.478 3.324 3.576 . 0 0 "[ . 1]" 1
96 1 21 DG H3' 1 21 DG H8 6.000 4.500 7.500 5.799 5.718 5.854 . 0 0 "[ . 1]" 1
97 1 22 DG H1' 1 22 DG H8 4.000 2.500 5.500 3.899 3.876 3.919 . 0 0 "[ . 1]" 1
98 1 22 DG H2' 1 22 DG H8 2.900 . 4.000 2.310 2.255 2.413 . 0 0 "[ . 1]" 1
99 1 22 DG H2'' 1 22 DG H8 4.000 2.500 5.500 3.587 3.373 3.722 . 0 0 "[ . 1]" 1
100 1 22 DG H3' 1 22 DG H8 5.500 4.000 7.000 4.472 4.173 4.561 . 0 0 "[ . 1]" 1
101 1 1 DG H1' 1 2 DG H8 4.000 2.500 5.500 4.577 4.353 4.945 . 0 0 "[ . 1]" 1
102 1 1 DG H2' 1 2 DG H8 4.000 2.500 5.500 2.754 2.579 2.856 . 0 0 "[ . 1]" 1
103 1 1 DG H2'' 1 2 DG H8 2.900 . 4.000 2.480 2.332 2.794 . 0 0 "[ . 1]" 1
104 1 1 DG H3' 1 2 DG H8 5.500 4.000 7.000 4.340 4.114 4.498 . 0 0 "[ . 1]" 1
105 1 1 DG H8 1 2 DG H1' 4.000 2.500 5.500 4.164 3.642 4.599 . 0 0 "[ . 1]" 1
106 1 2 DG H1' 1 3 DG H8 4.000 2.500 5.500 3.264 2.861 4.209 . 0 0 "[ . 1]" 1
107 1 2 DG H2' 1 3 DG H8 5.000 3.000 7.000 4.130 3.365 4.331 . 0 0 "[ . 1]" 1
108 1 2 DG H2'' 1 3 DG H8 4.000 2.500 5.500 2.495 2.471 2.571 0.029 6 0 "[ . 1]" 1
109 1 2 DG H3' 1 3 DG H8 5.500 4.000 7.000 4.784 4.466 5.150 . 0 0 "[ . 1]" 1
110 1 4 DA H3' 1 5 DT H6 4.000 2.500 5.500 4.339 3.641 4.944 . 0 0 "[ . 1]" 1
111 1 6 DG H8 1 7 DG H1' 4.000 2.500 5.500 3.984 3.612 4.689 . 0 0 "[ . 1]" 1
112 1 7 DG H1' 1 8 DG H8 4.000 2.500 5.500 4.622 4.426 4.903 . 0 0 "[ . 1]" 1
113 1 7 DG H2' 1 8 DG H8 4.000 2.500 5.500 2.763 2.501 3.144 . 0 0 "[ . 1]" 1
114 1 7 DG H2'' 1 8 DG H8 4.000 2.500 5.500 2.546 2.477 2.707 0.023 8 0 "[ . 1]" 1
115 1 7 DG H3' 1 8 DG H8 5.500 4.000 7.000 4.371 4.069 4.761 . 0 0 "[ . 1]" 1
116 1 8 DG H1' 1 9 DA H8 5.500 4.000 7.000 5.449 4.289 6.526 . 0 0 "[ . 1]" 1
117 1 8 DG H2' 1 9 DA H8 5.500 4.000 7.000 4.575 3.981 6.310 0.019 10 0 "[ . 1]" 1
118 1 8 DG H2'' 1 9 DA H8 4.000 2.500 5.500 3.915 2.596 5.268 . 0 0 "[ . 1]" 1
119 1 8 DG H8 1 9 DA H8 5.500 4.000 7.000 5.851 5.120 6.857 . 0 0 "[ . 1]" 1
120 1 9 DA H2' 1 10 DC H6 5.500 4.000 7.000 5.643 4.138 7.007 0.007 3 0 "[ . 1]" 1
121 1 9 DA H2'' 1 10 DC H6 5.500 4.000 7.000 4.978 3.987 6.383 0.013 5 0 "[ . 1]" 1
122 1 9 DA H3' 1 10 DC H6 5.500 4.000 7.000 5.213 4.572 6.004 . 0 0 "[ . 1]" 1
123 1 10 DC H1' 1 11 DA H8 5.500 4.000 7.000 5.665 4.128 6.664 . 0 0 "[ . 1]" 1
124 1 10 DC H2' 1 11 DA H8 5.500 4.000 7.000 5.321 3.998 6.458 0.002 5 0 "[ . 1]" 1
125 1 10 DC H2'' 1 11 DA H8 5.500 4.000 7.000 5.543 4.379 6.643 . 0 0 "[ . 1]" 1
126 1 10 DC H3' 1 11 DA H8 4.000 2.500 5.500 3.994 2.663 5.446 . 0 0 "[ . 1]" 1
127 1 10 DC H6 1 11 DA H8 5.500 4.000 7.000 6.281 4.777 7.012 0.012 2 0 "[ . 1]" 1
128 1 11 DA H1' 1 12 DC H6 5.500 4.000 7.000 4.050 3.962 4.430 0.038 6 0 "[ . 1]" 1
129 1 11 DA H2 1 12 DC H5 5.500 4.000 7.000 5.173 4.066 7.015 0.015 2 0 "[ . 1]" 1
130 1 11 DA H2' 1 12 DC H6 6.000 4.500 7.500 5.233 4.611 6.497 . 0 0 "[ . 1]" 1
131 1 11 DA H8 1 12 DC H6 6.000 4.500 7.500 6.707 5.587 7.530 0.030 2 0 "[ . 1]" 1
132 1 12 DC H1' 1 13 DA H8 5.500 4.000 7.000 5.531 4.152 6.308 . 0 0 "[ . 1]" 1
133 1 12 DC H2' 1 13 DA H8 5.500 4.000 7.000 5.592 4.742 6.770 . 0 0 "[ . 1]" 1
134 1 12 DC H2'' 1 13 DA H8 5.500 4.000 7.000 4.969 3.976 6.610 0.024 9 0 "[ . 1]" 1
135 1 12 DC H3' 1 13 DA H8 5.500 4.000 7.000 5.417 4.360 6.272 . 0 0 "[ . 1]" 1
136 1 14 DG H1' 1 15 GFL H8 4.000 2.500 5.500 4.419 4.273 4.563 . 0 0 "[ . 1]" 1
137 1 14 DG H2' 1 15 GFL H8 4.000 2.500 5.500 3.305 2.925 3.691 . 0 0 "[ . 1]" 1
138 1 14 DG H2'' 1 15 GFL H8 2.900 . 4.000 2.574 2.381 2.788 . 0 0 "[ . 1]" 1
139 1 14 DG H3' 1 15 GFL H8 5.000 3.000 7.000 4.931 4.656 5.295 . 0 0 "[ . 1]" 1
140 1 14 DG H8 1 15 GFL H8 4.000 2.500 5.500 4.576 4.383 4.725 . 0 0 "[ . 1]" 1
141 1 15 GFL H1' 1 16 DG H8 4.000 2.500 5.500 3.587 2.712 4.091 . 0 0 "[ . 1]" 1
142 1 16 DG H1' 1 17 DG H8 5.500 4.000 7.000 5.037 4.620 5.408 . 0 0 "[ . 1]" 1
143 1 16 DG H2' 1 17 DG H8 4.000 2.500 5.500 4.161 3.888 4.391 . 0 0 "[ . 1]" 1
144 1 16 DG H2'' 1 17 DG H8 4.000 2.500 5.500 2.895 2.642 3.090 . 0 0 "[ . 1]" 1
145 1 16 DG H3' 1 17 DG H8 5.500 4.000 7.000 4.507 4.194 4.682 . 0 0 "[ . 1]" 1
146 1 16 DG H8 1 17 DG H8 5.000 3.000 7.000 5.796 5.370 6.070 . 0 0 "[ . 1]" 1
147 1 17 DG H2' 1 18 DA H8 5.500 4.000 7.000 4.320 4.218 4.402 . 0 0 "[ . 1]" 1
148 1 17 DG H2'' 1 18 DA H8 4.000 2.500 5.500 2.634 2.501 2.769 . 0 0 "[ . 1]" 1
149 1 17 DG H3' 1 18 DA H8 5.000 3.000 7.000 4.449 4.352 4.697 . 0 0 "[ . 1]" 1
150 1 17 DG H8 1 18 DA H8 5.000 3.000 7.000 5.987 5.794 6.072 . 0 0 "[ . 1]" 1
151 1 18 DA H3' 1 19 DC H6 6.000 4.500 7.500 5.611 5.503 5.754 . 0 0 "[ . 1]" 1
152 1 18 DA H4' 1 19 DC H5 4.000 2.500 5.500 5.058 4.839 5.269 . 0 0 "[ . 1]" 1
153 1 18 DA H4' 1 19 DC H6 4.000 2.500 5.500 3.350 3.214 3.522 . 0 0 "[ . 1]" 1
154 1 18 DA H5' 1 19 DC H5 5.500 4.000 7.000 4.193 4.115 4.272 . 0 0 "[ . 1]" 1
155 1 18 DA H5'' 1 19 DC H5 5.500 4.000 7.000 5.844 5.791 5.943 . 0 0 "[ . 1]" 1
156 1 19 DC H5 1 20 DG H8 4.000 2.500 5.500 5.166 4.898 5.519 0.019 3 0 "[ . 1]" 1
157 1 19 DC H6 1 20 DG H8 4.000 2.500 5.500 4.225 4.044 4.351 . 0 0 "[ . 1]" 1
158 1 20 DG H8 1 21 DG H1' 4.000 2.500 5.500 3.740 3.567 4.380 . 0 0 "[ . 1]" 1
159 1 21 DG H1' 1 22 DG H8 4.000 2.500 5.500 4.805 4.600 5.023 . 0 0 "[ . 1]" 1
160 1 21 DG H2' 1 22 DG H8 4.000 2.500 5.500 2.691 2.522 2.881 . 0 0 "[ . 1]" 1
161 1 21 DG H2'' 1 22 DG H8 4.000 2.500 5.500 2.625 2.486 2.867 0.014 6 0 "[ . 1]" 1
162 1 21 DG H3' 1 22 DG H8 5.500 4.000 7.000 4.193 4.013 4.447 . 0 0 "[ . 1]" 1
163 1 1 DG H1 1 7 DG H1 4.000 2.800 5.200 3.437 3.222 3.788 . 0 0 "[ . 1]" 1
164 1 1 DG H1 1 11 DA H2 5.000 3.800 6.200 5.259 3.986 6.109 . 0 0 "[ . 1]" 1
165 1 1 DG H1 1 13 DA H2 5.000 3.800 6.200 4.621 3.824 6.024 . 0 0 "[ . 1]" 1
166 1 2 DG H1 1 3 DG H1 4.000 2.800 5.200 3.559 3.360 3.784 . 0 0 "[ . 1]" 1
167 1 2 DG H1 1 14 DG H1 4.000 2.800 5.200 3.162 3.052 3.280 . 0 0 "[ . 1]" 1
168 1 5 DT H2' 1 6 DG H1 6.000 4.800 7.200 5.103 4.831 5.663 . 0 0 "[ . 1]" 1
169 1 5 DT H2'' 1 6 DG H1 6.000 4.800 7.200 4.873 4.779 5.082 0.021 3 0 "[ . 1]" 1
170 1 5 DT H6 1 6 DG H1 5.000 3.800 6.200 4.978 4.709 5.318 . 0 0 "[ . 1]" 1
171 1 6 DG H1 1 7 DG H1 4.000 2.800 5.200 3.745 3.615 3.948 . 0 0 "[ . 1]" 1
172 1 8 DG H1 1 11 DA H2 5.000 3.800 6.200 3.989 3.772 4.520 0.028 10 0 "[ . 1]" 1
173 1 8 DG H1 1 21 DG H1 4.000 2.800 5.200 3.239 3.136 3.386 . 0 0 "[ . 1]" 1
174 1 13 DA H8 1 14 DG H1 5.000 3.800 6.200 5.661 3.795 6.259 0.059 3 0 "[ . 1]" 1
175 1 13 DA H2 1 14 DG H1 5.000 3.800 6.200 4.443 3.739 6.207 0.061 3 0 "[ . 1]" 1
176 1 13 DA H1' 1 14 DG H1 5.000 3.800 6.200 4.007 3.761 4.382 0.039 3 0 "[ . 1]" 1
177 1 16 DG H1 1 19 DC H5 5.000 3.800 6.200 3.913 3.789 4.014 0.011 5 0 "[ . 1]" 1
178 1 20 DG H1 1 21 DG H1 4.000 2.800 5.200 3.552 3.385 3.683 . 0 0 "[ . 1]" 1
179 1 1 DG H8 1 13 DA H2 5.500 4.000 7.000 6.174 4.004 7.092 0.092 3 0 "[ . 1]" 1
180 1 1 DG H8 1 13 DA H8 6.000 4.500 7.500 5.387 4.468 7.532 0.032 2 0 "[ . 1]" 1
181 1 3 DG H8 1 5 DT H6 5.500 4.000 7.000 4.537 4.367 4.753 . 0 0 "[ . 1]" 1
182 1 9 DA H1' 1 11 DA H8 5.500 4.000 7.000 5.149 4.030 6.281 . 0 0 "[ . 1]" 1
183 1 9 DA H2 1 11 DA H1' 6.000 4.500 7.500 6.195 4.716 6.894 . 0 0 "[ . 1]" 1
184 1 11 DA H2 1 22 DG H8 5.500 4.000 7.000 6.524 5.648 7.006 0.006 2 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 48
_Distance_constraint_stats_list.Viol_count 77
_Distance_constraint_stats_list.Viol_total 3.769
_Distance_constraint_stats_list.Viol_max 0.019
_Distance_constraint_stats_list.Viol_rms 0.0024
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0008
_Distance_constraint_stats_list.Viol_average_violations_only 0.0049
_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 DG 0.116 0.019 3 0 "[ . 1]"
1 2 DG 0.003 0.002 9 0 "[ . 1]"
1 3 DG 0.147 0.011 4 0 "[ . 1]"
1 5 DT 0.000 0.000 . 0 "[ . 1]"
1 6 DG 0.069 0.011 4 0 "[ . 1]"
1 7 DG 0.002 0.002 9 0 "[ . 1]"
1 8 DG 0.093 0.017 7 0 "[ . 1]"
1 14 DG 0.046 0.019 3 0 "[ . 1]"
1 15 GFL 0.001 0.001 7 0 "[ . 1]"
1 16 DG 0.166 0.012 9 0 "[ . 1]"
1 19 DC 0.000 0.000 . 0 "[ . 1]"
1 20 DG 0.088 0.012 9 0 "[ . 1]"
1 21 DG 0.000 0.000 . 0 "[ . 1]"
1 22 DG 0.023 0.007 2 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 DG H21 1 8 DG N7 1.990 . 2.090 1.955 1.915 2.002 . 0 0 "[ . 1]" 2
2 1 1 DG N2 1 8 DG N7 2.900 2.800 3.000 2.951 2.920 3.001 0.001 7 0 "[ . 1]" 2
3 1 1 DG H1 1 8 DG O6 1.950 . 2.050 1.865 1.840 1.913 0.010 1 0 "[ . 1]" 2
4 1 1 DG N1 1 8 DG O6 2.950 2.850 3.050 2.852 2.833 2.883 0.017 7 0 "[ . 1]" 2
5 1 8 DG H21 1 22 DG N7 1.990 . 2.090 1.952 1.927 1.998 . 0 0 "[ . 1]" 2
6 1 8 DG N2 1 22 DG N7 2.900 2.800 3.000 2.940 2.921 2.971 . 0 0 "[ . 1]" 2
7 1 8 DG H1 1 22 DG O6 1.950 . 2.050 1.878 1.843 1.910 0.007 2 0 "[ . 1]" 2
8 1 8 DG N1 1 22 DG O6 2.950 2.850 3.050 2.860 2.845 2.880 0.005 2 0 "[ . 1]" 2
9 1 14 DG N7 1 22 DG H21 1.990 . 2.090 1.922 1.891 1.982 . 0 0 "[ . 1]" 2
10 1 14 DG N7 1 22 DG N2 2.900 2.800 3.000 2.911 2.892 2.943 . 0 0 "[ . 1]" 2
11 1 14 DG O6 1 22 DG H1 1.950 . 2.050 1.926 1.859 2.009 . 0 0 "[ . 1]" 2
12 1 14 DG O6 1 22 DG N1 2.950 2.850 3.050 2.915 2.846 3.000 0.004 10 0 "[ . 1]" 2
13 1 1 DG N7 1 14 DG H21 1.990 . 2.090 1.925 1.881 2.001 0.009 3 0 "[ . 1]" 2
14 1 1 DG N7 1 14 DG N2 2.900 2.800 3.000 2.927 2.883 3.005 0.005 4 0 "[ . 1]" 2
15 1 1 DG O6 1 14 DG H1 1.950 . 2.050 1.959 1.856 2.069 0.019 3 0 "[ . 1]" 2
16 1 1 DG O6 1 14 DG N1 2.950 2.850 3.050 2.911 2.848 2.982 0.002 5 0 "[ . 1]" 2
17 1 2 DG H21 1 15 GFL N7 1.990 . 2.090 1.924 1.889 1.982 0.001 7 0 "[ . 1]" 2
18 1 2 DG N2 1 15 GFL N7 2.900 2.800 3.000 2.911 2.868 2.955 . 0 0 "[ . 1]" 2
19 1 2 DG H1 1 15 GFL O6 1.950 . 2.050 1.917 1.879 1.992 . 0 0 "[ . 1]" 2
20 1 2 DG N1 1 15 GFL O6 2.950 2.850 3.050 2.887 2.852 2.941 . 0 0 "[ . 1]" 2
21 1 15 GFL N2 1 21 DG N7 2.900 2.800 3.000 2.909 2.898 2.921 . 0 0 "[ . 1]" 2
22 1 15 GFL N1 1 21 DG O6 2.950 2.850 3.050 2.909 2.876 2.953 . 0 0 "[ . 1]" 2
23 1 7 DG N7 1 21 DG H21 1.990 . 2.090 1.911 1.892 1.930 . 0 0 "[ . 1]" 2
24 1 7 DG N7 1 21 DG N2 2.900 2.800 3.000 2.918 2.898 2.934 . 0 0 "[ . 1]" 2
25 1 7 DG O6 1 21 DG H1 1.950 . 2.050 1.928 1.895 1.973 . 0 0 "[ . 1]" 2
26 1 7 DG O6 1 21 DG N1 2.950 2.850 3.050 2.905 2.879 2.942 . 0 0 "[ . 1]" 2
27 1 2 DG N7 1 7 DG H21 1.990 . 2.090 1.908 1.888 1.925 0.002 9 0 "[ . 1]" 2
28 1 2 DG N7 1 7 DG N2 2.900 2.800 3.000 2.915 2.877 2.935 . 0 0 "[ . 1]" 2
29 1 2 DG O6 1 7 DG H1 1.950 . 2.050 1.947 1.907 1.996 . 0 0 "[ . 1]" 2
30 1 2 DG O6 1 7 DG N1 2.950 2.850 3.050 2.911 2.883 2.950 . 0 0 "[ . 1]" 2
31 1 3 DG H21 1 16 DG N7 1.990 . 2.090 1.967 1.937 2.022 . 0 0 "[ . 1]" 2
32 1 3 DG N2 1 16 DG N7 2.900 2.800 3.000 2.931 2.907 2.954 . 0 0 "[ . 1]" 2
33 1 3 DG H1 1 16 DG O6 1.950 . 2.050 1.852 1.845 1.861 0.005 1 0 "[ . 1]" 2
34 1 3 DG N1 1 16 DG O6 2.950 2.850 3.050 2.844 2.842 2.847 0.008 5 0 "[ . 1]" 2
35 1 16 DG H21 1 20 DG N7 1.990 . 2.090 1.951 1.924 1.975 . 0 0 "[ . 1]" 2
36 1 16 DG N2 1 20 DG N7 2.900 2.800 3.000 2.925 2.903 2.950 . 0 0 "[ . 1]" 2
37 1 16 DG H1 1 20 DG O6 1.950 . 2.050 1.845 1.838 1.857 0.012 9 0 "[ . 1]" 2
38 1 16 DG N1 1 20 DG O6 2.950 2.850 3.050 2.848 2.843 2.864 0.007 2 0 "[ . 1]" 2
39 1 6 DG N7 1 20 DG H21 1.990 . 2.090 1.906 1.889 1.938 0.001 8 0 "[ . 1]" 2
40 1 6 DG N7 1 20 DG N2 2.900 2.800 3.000 2.902 2.889 2.940 . 0 0 "[ . 1]" 2
41 1 6 DG O6 1 20 DG H1 1.950 . 2.050 1.889 1.869 1.912 . 0 0 "[ . 1]" 2
42 1 6 DG O6 1 20 DG N1 2.950 2.850 3.050 2.882 2.861 2.904 . 0 0 "[ . 1]" 2
43 1 3 DG N7 1 6 DG H21 1.990 . 2.090 1.951 1.924 1.985 . 0 0 "[ . 1]" 2
44 1 3 DG N7 1 6 DG N2 2.900 2.800 3.000 2.937 2.907 2.970 . 0 0 "[ . 1]" 2
45 1 3 DG O6 1 6 DG H1 1.950 . 2.050 1.848 1.843 1.865 0.007 4 0 "[ . 1]" 2
46 1 3 DG O6 1 6 DG N1 2.950 2.850 3.050 2.848 2.839 2.863 0.011 4 0 "[ . 1]" 2
47 1 5 DT H3 1 19 DC N3 2.000 . 2.300 2.159 2.117 2.222 . 0 0 "[ . 1]" 2
48 1 5 DT O4 1 19 DC H41 2.000 . 2.300 1.827 1.792 1.849 . 0 0 "[ . 1]" 2
stop_
save_
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