NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
376848 |
1fv8   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1fv8
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 84
_Distance_constraint_stats_list.Viol_count 135
_Distance_constraint_stats_list.Viol_total 164.702
_Distance_constraint_stats_list.Viol_max 1.013
_Distance_constraint_stats_list.Viol_rms 0.0938
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0162
_Distance_constraint_stats_list.Viol_average_violations_only 0.1109
_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 DT 0.000 0.000 . 0 "[ . 1 ]"
1 2 DA 0.020 0.016 2 0 "[ . 1 ]"
1 3 DT 0.000 0.000 . 0 "[ . 1 ]"
1 4 DC 0.283 0.047 9 0 "[ . 1 ]"
1 5 DA 12.936 1.013 7 10 "[*-****+ ***]"
1 6 DRT 13.662 1.013 7 10 "[*-****+ ***]"
1 7 DC 2.439 0.092 11 0 "[ . 1 ]"
1 8 DG 0.431 0.043 10 0 "[ . 1 ]"
1 9 DA 0.058 0.015 8 0 "[ . 1 ]"
1 10 DT 0.060 0.015 10 0 "[ . 1 ]"
1 11 DA 0.058 0.016 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 DT H1' 1 2 DA H8 2.900 . 4.000 3.622 3.204 3.897 . 0 0 "[ . 1 ]" 1
2 1 2 DA H1' 1 3 DT H6 2.900 . 4.000 3.603 3.257 3.811 . 0 0 "[ . 1 ]" 1
3 1 3 DT H1' 1 4 DC H6 3.400 . 5.000 4.020 3.374 4.676 . 0 0 "[ . 1 ]" 1
4 1 4 DC H1' 1 5 DA H8 3.400 . 5.000 4.830 4.381 5.047 0.047 9 0 "[ . 1 ]" 1
5 1 5 DA H1' 1 6 DRT H6 3.400 . 5.000 3.607 3.098 4.113 . 0 0 "[ . 1 ]" 1
6 1 6 DRT H1' 1 7 DC H6 5.000 4.900 10.000 6.761 6.462 7.257 . 0 0 "[ . 1 ]" 1
7 1 7 DC H1' 1 8 DG H8 3.400 . 5.000 4.988 4.851 5.043 0.043 10 0 "[ . 1 ]" 1
8 1 8 DG H1' 1 9 DA H8 2.900 . 4.000 3.670 3.292 4.006 0.006 4 0 "[ . 1 ]" 1
9 1 9 DA H1' 1 10 DT H6 2.900 . 4.000 3.449 3.262 3.762 . 0 0 "[ . 1 ]" 1
10 1 10 DT H1' 1 11 DA H8 2.900 . 4.000 3.530 3.116 4.011 0.011 6 0 "[ . 1 ]" 1
11 1 1 DT H2' 1 2 DA H8 3.400 . 5.000 3.103 2.793 3.483 . 0 0 "[ . 1 ]" 1
12 1 2 DA H2' 1 3 DT H6 2.900 . 4.000 3.598 3.045 3.994 . 0 0 "[ . 1 ]" 1
13 1 3 DT H2' 1 4 DC H6 2.900 . 4.000 3.259 2.878 3.690 . 0 0 "[ . 1 ]" 1
14 1 4 DC H2' 1 5 DA H8 3.400 . 5.000 3.407 2.296 4.254 . 0 0 "[ . 1 ]" 1
15 1 6 DRT H2' 1 7 DC H6 5.000 4.900 10.000 5.168 4.863 5.804 0.037 6 0 "[ . 1 ]" 1
16 1 7 DC H2' 1 8 DG H8 3.400 . 6.000 4.664 4.125 5.222 . 0 0 "[ . 1 ]" 1
17 1 9 DA H2' 1 10 DT H6 2.900 . 4.000 3.748 3.318 4.013 0.013 3 0 "[ . 1 ]" 1
18 1 10 DT H2' 1 11 DA H8 3.400 . 5.000 3.553 3.177 4.003 . 0 0 "[ . 1 ]" 1
19 1 1 DT H2'' 1 2 DA H8 2.400 . 3.000 2.014 1.887 2.164 . 0 0 "[ . 1 ]" 1
20 1 2 DA H2'' 1 3 DT H6 2.400 . 3.000 2.206 2.136 2.310 . 0 0 "[ . 1 ]" 1
21 1 4 DC H2'' 1 5 DA H8 2.900 . 4.000 2.659 2.329 2.967 . 0 0 "[ . 1 ]" 1
22 1 6 DRT H2'' 1 7 DC H6 5.000 4.900 10.000 5.142 4.932 5.622 . 0 0 "[ . 1 ]" 1
23 1 7 DC H2'' 1 8 DG H8 3.400 . 6.000 3.342 2.918 3.706 . 0 0 "[ . 1 ]" 1
24 1 10 DT H2'' 1 11 DA H8 2.900 . 4.000 2.111 1.966 2.403 . 0 0 "[ . 1 ]" 1
25 1 1 DT H3' 1 2 DA H8 3.400 . 5.000 4.589 4.471 4.773 . 0 0 "[ . 1 ]" 1
26 1 2 DA H3' 1 3 DT H6 3.400 . 5.000 4.763 4.597 4.880 . 0 0 "[ . 1 ]" 1
27 1 3 DT H3' 1 4 DC H6 3.400 . 6.000 4.458 4.226 4.828 . 0 0 "[ . 1 ]" 1
28 1 5 DA H3' 1 6 DRT H6 3.400 . 5.000 5.070 5.028 5.094 0.094 4 0 "[ . 1 ]" 1
29 1 7 DC H3' 1 8 DG H8 3.400 . 6.000 5.393 4.523 6.013 0.013 2 0 "[ . 1 ]" 1
30 1 8 DG H3' 1 9 DA H8 3.400 . 5.000 4.473 4.283 4.870 . 0 0 "[ . 1 ]" 1
31 1 9 DA H3' 1 10 DT H6 3.400 . 5.000 4.770 4.622 4.893 . 0 0 "[ . 1 ]" 1
32 1 10 DT H3' 1 11 DA H8 3.400 . 5.500 4.593 4.224 4.889 . 0 0 "[ . 1 ]" 1
33 1 1 DT H6 1 2 DA H8 3.400 . 6.000 4.653 4.377 5.181 . 0 0 "[ . 1 ]" 1
34 1 2 DA H8 1 3 DT H6 3.400 . 6.000 5.182 4.668 5.670 . 0 0 "[ . 1 ]" 1
35 1 3 DT H6 1 4 DC H6 3.400 . 6.000 5.010 4.728 5.293 . 0 0 "[ . 1 ]" 1
36 1 4 DC H6 1 5 DA H8 3.400 . 6.000 5.130 4.235 5.951 . 0 0 "[ . 1 ]" 1
37 1 5 DA H8 1 6 DRT H6 3.400 . 6.000 5.630 4.919 6.024 0.024 5 0 "[ . 1 ]" 1
38 1 7 DC H6 1 8 DG H8 3.400 . 6.000 5.776 5.367 6.037 0.037 3 0 "[ . 1 ]" 1
39 1 8 DG H8 1 9 DA H8 3.400 . 6.000 4.935 4.407 5.650 . 0 0 "[ . 1 ]" 1
40 1 9 DA H8 1 10 DT H6 3.400 . 6.000 5.374 4.799 5.822 . 0 0 "[ . 1 ]" 1
41 1 10 DT H6 1 11 DA H8 3.400 . 6.000 5.061 4.719 5.843 . 0 0 "[ . 1 ]" 1
42 1 9 DA H2 1 10 DT H1' 3.400 . 5.000 4.529 4.207 4.971 . 0 0 "[ . 1 ]" 1
43 1 5 DA H2 1 7 DC H5 2.900 . 4.000 4.018 3.957 4.066 0.066 9 0 "[ . 1 ]" 1
44 1 5 DA H2 1 6 DRT H2' 3.400 . 6.000 6.778 6.387 7.013 1.013 7 10 "[*-****+ ***]" 1
45 1 5 DA H2 1 6 DRT H2'' 3.400 . 7.000 5.654 5.346 5.874 . 0 0 "[ . 1 ]" 1
46 1 2 DA H2 1 11 DA H2 2.900 . 4.000 3.744 3.256 4.016 0.016 2 0 "[ . 1 ]" 1
47 1 6 DRT H4' 1 7 DC H5 2.900 . 4.000 4.051 4.013 4.076 0.076 8 0 "[ . 1 ]" 1
48 1 1 DT H3 1 10 DT H3 3.400 . 5.000 4.118 3.658 4.605 . 0 0 "[ . 1 ]" 1
49 1 3 DT H3 1 10 DT H3 3.400 . 5.000 3.843 3.587 4.143 . 0 0 "[ . 1 ]" 1
50 1 3 DT H3 1 8 DG H1 3.400 . 5.000 4.254 3.641 4.547 . 0 0 "[ . 1 ]" 1
51 1 1 DT H3 1 11 DA H2 2.400 . 3.000 2.584 2.464 2.682 . 0 0 "[ . 1 ]" 1
52 1 2 DA H2 1 10 DT H3 2.400 . 3.000 2.626 2.524 2.722 . 0 0 "[ . 1 ]" 1
53 1 1 DT H3 1 2 DA H2 3.400 . 5.000 4.473 3.738 4.899 . 0 0 "[ . 1 ]" 1
54 1 10 DT H3 1 11 DA H2 3.400 . 5.000 4.795 4.434 5.015 0.015 10 0 "[ . 1 ]" 1
55 1 3 DT H3 1 9 DA H2 2.400 . 3.000 2.685 2.591 2.800 . 0 0 "[ . 1 ]" 1
56 1 2 DA H2 1 3 DT H3 3.400 . 5.000 3.787 3.489 4.152 . 0 0 "[ . 1 ]" 1
57 1 9 DA H2 1 10 DT H3 3.400 . 5.000 3.804 3.326 4.564 . 0 0 "[ . 1 ]" 1
58 1 3 DT H3 1 4 DC H41 3.400 . 5.000 3.740 3.459 4.274 . 0 0 "[ . 1 ]" 1
59 1 4 DC H41 1 8 DG H1 2.400 . 3.000 2.542 2.362 2.605 . 0 0 "[ . 1 ]" 1
60 1 4 DC H42 1 8 DG H1 2.900 . 4.000 3.990 3.825 4.039 0.039 3 0 "[ . 1 ]" 1
61 1 8 DG H1 1 9 DA H2 3.400 . 5.000 4.644 3.884 5.015 0.015 8 0 "[ . 1 ]" 1
62 1 3 DT H1' 1 9 DA H2 3.400 . 6.000 4.766 4.514 5.364 . 0 0 "[ . 1 ]" 1
63 1 9 DA H1' 1 9 DA H2 3.400 . 6.000 4.482 4.462 4.493 . 0 0 "[ . 1 ]" 1
64 1 5 DA H2 1 7 DC H2' 5.000 4.900 13.000 6.251 5.993 6.551 . 0 0 "[ . 1 ]" 1
65 1 5 DA H2 1 7 DC H2'' 5.000 4.900 13.000 7.147 6.610 7.507 . 0 0 "[ . 1 ]" 1
66 1 4 DC H41 1 5 DA H2 3.400 . 6.000 3.575 3.050 4.846 . 0 0 "[ . 1 ]" 1
67 1 5 DA H2'' 1 6 DRT H3' 5.000 4.900 13.000 5.367 5.224 5.521 . 0 0 "[ . 1 ]" 1
68 1 5 DA H1' 1 6 DRT H3' 4.000 3.900 6.000 4.300 3.892 4.749 0.008 3 0 "[ . 1 ]" 1
69 1 5 DA H1' 1 7 DC H5 3.400 . 5.000 3.342 3.106 3.454 . 0 0 "[ . 1 ]" 1
70 1 5 DA H2' 1 7 DC H5 5.000 4.900 13.000 6.351 6.118 6.453 . 0 0 "[ . 1 ]" 1
71 1 5 DA H2'' 1 7 DC H5 5.000 4.900 13.000 5.313 5.148 5.474 . 0 0 "[ . 1 ]" 1
72 1 3 DT H2' 1 4 DC H5 3.400 . 5.000 2.730 2.155 3.445 . 0 0 "[ . 1 ]" 1
73 1 6 DRT H2' 1 7 DC H5 3.400 . 6.000 5.004 4.567 5.676 . 0 0 "[ . 1 ]" 1
74 1 6 DRT H2'' 1 7 DC H5 3.400 . 6.000 4.177 3.745 4.814 . 0 0 "[ . 1 ]" 1
75 1 5 DA H4' 1 7 DC H5 3.400 . 5.000 5.034 5.003 5.051 0.051 9 0 "[ . 1 ]" 1
76 1 6 DRT H1' 1 7 DC H5 5.000 4.900 14.000 6.307 6.003 6.763 . 0 0 "[ . 1 ]" 1
77 1 6 DRT H5' 1 7 DC H6 5.000 4.900 14.000 4.868 4.830 4.888 0.070 11 0 "[ . 1 ]" 1
78 1 6 DRT H5'' 1 7 DC H6 5.000 4.900 14.000 4.852 4.808 4.874 0.092 11 0 "[ . 1 ]" 1
79 1 5 DA H2 1 6 DRT H3' 5.500 5.400 12.500 5.362 5.325 5.396 0.075 11 0 "[ . 1 ]" 1
80 1 6 DRT H4' 1 7 DC H6 3.400 . 5.000 4.700 4.501 4.984 . 0 0 "[ . 1 ]" 1
81 1 5 DA H2 1 7 DC H6 3.400 . 6.000 5.180 4.741 5.479 . 0 0 "[ . 1 ]" 1
82 1 5 DA H1' 1 6 DRT H2' 3.400 . 6.000 6.147 5.767 6.660 0.660 7 2 "[- . + 1 ]" 1
83 1 5 DA H2'' 1 6 DRT H2' 5.000 4.900 13.000 6.466 6.390 6.559 . 0 0 "[ . 1 ]" 1
84 1 5 DA H2'' 1 6 DRT H5'' 3.400 . 5.000 3.683 3.155 4.230 . 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 78
_Distance_constraint_stats_list.Viol_count 44
_Distance_constraint_stats_list.Viol_total 129.787
_Distance_constraint_stats_list.Viol_max 1.054
_Distance_constraint_stats_list.Viol_rms 0.1087
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0138
_Distance_constraint_stats_list.Viol_average_violations_only 0.2682
_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 DT 0.402 0.068 5 0 "[ . 1 ]"
1 2 DA 0.000 0.000 . 0 "[ . 1 ]"
1 3 DT 0.439 0.072 10 0 "[ . 1 ]"
1 4 DC 0.000 0.000 . 0 "[ . 1 ]"
1 5 DA 0.000 0.000 . 0 "[ . 1 ]"
1 6 DRT 10.600 1.054 7 11 [****-*+****]
1 7 DC 0.154 0.090 11 0 "[ . 1 ]"
1 8 DG 0.190 0.088 2 0 "[ . 1 ]"
1 9 DA 0.000 0.000 . 0 "[ . 1 ]"
1 10 DT 0.000 0.000 . 0 "[ . 1 ]"
1 11 DA 0.014 0.014 4 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 DT H1' 1 1 DT H2' 2.900 . 4.000 3.055 3.016 3.066 . 0 0 "[ . 1 ]" 2
2 1 2 DA H1' 1 2 DA H2' 2.900 . 4.000 3.055 3.036 3.062 . 0 0 "[ . 1 ]" 2
3 1 3 DT H1' 1 3 DT H2' 2.900 . 4.000 3.051 3.008 3.063 . 0 0 "[ . 1 ]" 2
4 1 4 DC H1' 1 4 DC H2' 2.900 . 4.000 3.041 2.936 3.054 . 0 0 "[ . 1 ]" 2
5 1 6 DRT H1' 1 6 DRT H2' 2.900 . 4.000 2.311 2.281 2.352 . 0 0 "[ . 1 ]" 2
6 1 7 DC H1' 1 7 DC H2' 2.900 . 4.000 3.025 2.922 3.044 . 0 0 "[ . 1 ]" 2
7 1 8 DG H1' 1 8 DG H2' 2.900 . 4.000 3.040 3.008 3.059 . 0 0 "[ . 1 ]" 2
8 1 9 DA H1' 1 9 DA H2' 2.900 . 4.000 3.054 3.037 3.062 . 0 0 "[ . 1 ]" 2
9 1 10 DT H1' 1 10 DT H2' 2.900 . 4.000 3.058 3.041 3.066 . 0 0 "[ . 1 ]" 2
10 1 11 DA H1' 1 11 DA H2' 2.900 . 4.000 3.039 2.986 3.058 . 0 0 "[ . 1 ]" 2
11 1 1 DT H1' 1 1 DT H2'' 2.400 . 3.000 2.399 2.359 2.431 . 0 0 "[ . 1 ]" 2
12 1 2 DA H1' 1 2 DA H2'' 2.400 . 3.000 2.401 2.369 2.417 . 0 0 "[ . 1 ]" 2
13 1 3 DT H1' 1 3 DT H2'' 2.400 . 3.000 2.389 2.351 2.417 . 0 0 "[ . 1 ]" 2
14 1 4 DC H1' 1 4 DC H2'' 2.400 . 3.000 2.380 2.304 2.413 . 0 0 "[ . 1 ]" 2
15 1 6 DRT H1' 1 6 DRT H2'' 2.400 . 3.000 2.993 2.950 3.023 0.023 1 0 "[ . 1 ]" 2
16 1 7 DC H1' 1 7 DC H2'' 2.400 . 3.000 2.351 2.258 2.374 . 0 0 "[ . 1 ]" 2
17 1 8 DG H1' 1 8 DG H2'' 2.400 . 3.000 2.371 2.341 2.407 . 0 0 "[ . 1 ]" 2
18 1 9 DA H1' 1 9 DA H2'' 2.400 . 3.000 2.396 2.354 2.423 . 0 0 "[ . 1 ]" 2
19 1 10 DT H1' 1 10 DT H2'' 2.400 . 3.000 2.413 2.382 2.437 . 0 0 "[ . 1 ]" 2
20 1 11 DA H1' 1 11 DA H2'' 2.400 . 3.000 2.378 2.330 2.408 . 0 0 "[ . 1 ]" 2
21 1 1 DT H1' 1 1 DT H6 2.900 . 4.000 3.712 3.687 3.720 . 0 0 "[ . 1 ]" 2
22 1 2 DA H1' 1 2 DA H8 2.900 . 4.000 3.888 3.876 3.897 . 0 0 "[ . 1 ]" 2
23 1 3 DT H1' 1 3 DT H6 2.800 . 3.900 3.708 3.685 3.715 . 0 0 "[ . 1 ]" 2
24 1 4 DC H1' 1 4 DC H6 2.900 . 4.000 3.708 3.670 3.728 . 0 0 "[ . 1 ]" 2
25 1 5 DA H1' 1 5 DA H8 2.900 . 4.000 3.839 3.768 3.888 . 0 0 "[ . 1 ]" 2
26 1 6 DRT H1' 1 6 DRT H6 2.900 . 4.000 3.709 3.663 3.728 . 0 0 "[ . 1 ]" 2
27 1 8 DG H1' 1 8 DG H8 2.900 . 4.000 3.869 3.834 3.881 . 0 0 "[ . 1 ]" 2
28 1 9 DA H1' 1 9 DA H8 2.900 . 4.000 3.887 3.870 3.895 . 0 0 "[ . 1 ]" 2
29 1 10 DT H1' 1 10 DT H6 2.900 . 4.000 3.717 3.707 3.723 . 0 0 "[ . 1 ]" 2
30 1 11 DA H1' 1 11 DA H8 2.900 . 4.000 3.870 3.840 3.889 . 0 0 "[ . 1 ]" 2
31 1 1 DT H2' 1 1 DT H6 2.400 . 3.000 2.277 2.117 2.502 . 0 0 "[ . 1 ]" 2
32 1 2 DA H2' 1 2 DA H8 2.400 . 3.000 2.391 2.277 2.534 . 0 0 "[ . 1 ]" 2
33 1 3 DT H2' 1 3 DT H6 2.400 . 3.000 2.215 1.993 2.447 . 0 0 "[ . 1 ]" 2
34 1 4 DC H2' 1 4 DC H6 2.400 . 3.000 2.092 1.891 2.861 . 0 0 "[ . 1 ]" 2
35 1 5 DA H2' 1 5 DA H8 2.400 . 3.000 2.132 1.973 2.286 . 0 0 "[ . 1 ]" 2
36 1 6 DRT H2' 1 6 DRT H6 2.400 . 3.000 3.960 3.733 4.054 1.054 7 11 [****-*+****] 2
37 1 7 DC H2' 1 7 DC H6 2.400 . 3.000 1.839 1.710 1.937 0.090 11 0 "[ . 1 ]" 2
38 1 8 DG H2' 1 8 DG H8 2.400 . 3.000 2.460 2.048 2.646 . 0 0 "[ . 1 ]" 2
39 1 9 DA H2' 1 9 DA H8 2.400 . 3.000 2.395 2.278 2.573 . 0 0 "[ . 1 ]" 2
40 1 10 DT H2' 1 10 DT H6 2.400 . 3.000 2.142 2.082 2.305 . 0 0 "[ . 1 ]" 2
41 1 11 DA H2' 1 11 DA H8 2.400 . 3.000 2.250 2.080 2.511 . 0 0 "[ . 1 ]" 2
42 1 1 DT H2'' 1 1 DT H6 2.900 . 4.000 3.708 3.577 3.893 . 0 0 "[ . 1 ]" 2
43 1 2 DA H2'' 1 2 DA H8 2.900 . 4.000 3.799 3.643 3.929 . 0 0 "[ . 1 ]" 2
44 1 3 DT H2'' 1 3 DT H6 2.900 . 4.000 3.659 3.421 3.852 . 0 0 "[ . 1 ]" 2
45 1 6 DRT H2'' 1 6 DRT H6 2.900 . 4.000 2.537 2.208 2.673 . 0 0 "[ . 1 ]" 2
46 1 8 DG H2'' 1 8 DG H8 2.900 . 4.000 3.901 3.448 4.088 0.088 2 0 "[ . 1 ]" 2
47 1 11 DA H2'' 1 11 DA H8 2.900 . 4.000 3.690 3.420 4.014 0.014 4 0 "[ . 1 ]" 2
48 1 1 DT H3' 1 1 DT H6 3.400 . 5.000 4.055 3.811 4.211 . 0 0 "[ . 1 ]" 2
49 1 2 DA H3' 1 2 DA H8 3.400 . 5.000 4.358 4.209 4.452 . 0 0 "[ . 1 ]" 2
50 1 3 DT H3' 1 3 DT H6 3.400 . 5.000 3.979 3.803 4.124 . 0 0 "[ . 1 ]" 2
51 1 4 DC H3' 1 4 DC H6 3.400 . 5.000 4.023 3.871 4.422 . 0 0 "[ . 1 ]" 2
52 1 6 DRT H3' 1 6 DRT H6 3.400 . 5.000 3.757 3.485 4.003 . 0 0 "[ . 1 ]" 2
53 1 7 DC H3' 1 7 DC H6 3.400 . 5.000 3.948 3.790 4.204 . 0 0 "[ . 1 ]" 2
54 1 8 DG H3' 1 8 DG H8 3.400 . 5.000 4.243 4.088 4.464 . 0 0 "[ . 1 ]" 2
55 1 9 DA H3' 1 9 DA H8 3.400 . 5.000 4.349 4.197 4.446 . 0 0 "[ . 1 ]" 2
56 1 10 DT H3' 1 10 DT H6 3.400 . 5.000 4.088 3.973 4.167 . 0 0 "[ . 1 ]" 2
57 1 11 DA H3' 1 11 DA H8 3.400 . 5.000 4.233 4.004 4.337 . 0 0 "[ . 1 ]" 2
58 1 1 DT H4' 1 1 DT H6 3.400 . 6.000 4.640 4.534 4.715 . 0 0 "[ . 1 ]" 2
59 1 2 DA H4' 1 2 DA H8 3.400 . 6.000 4.941 4.717 5.085 . 0 0 "[ . 1 ]" 2
60 1 3 DT H4' 1 3 DT H6 3.400 . 6.000 4.655 4.538 4.834 . 0 0 "[ . 1 ]" 2
61 1 4 DC H4' 1 4 DC H6 3.400 . 6.000 4.641 4.253 4.810 . 0 0 "[ . 1 ]" 2
62 1 6 DRT H4' 1 6 DRT H6 3.400 . 6.000 3.951 3.882 4.091 . 0 0 "[ . 1 ]" 2
63 1 7 DC H4' 1 7 DC H6 3.400 . 6.000 4.823 4.488 5.300 . 0 0 "[ . 1 ]" 2
64 1 8 DG H4' 1 8 DG H8 3.400 . 6.000 4.694 4.375 5.052 . 0 0 "[ . 1 ]" 2
65 1 9 DA H4' 1 9 DA H8 3.400 . 6.000 4.940 4.853 5.033 . 0 0 "[ . 1 ]" 2
66 1 10 DT H4' 1 10 DT H6 3.400 . 6.000 4.613 4.524 4.690 . 0 0 "[ . 1 ]" 2
67 1 11 DA H4' 1 11 DA H8 3.400 . 6.000 4.863 4.340 5.152 . 0 0 "[ . 1 ]" 2
68 1 1 DT H1' 1 1 DT H4' 2.400 . 3.000 3.036 2.994 3.068 0.068 5 0 "[ . 1 ]" 2
69 1 2 DA H1' 1 2 DA H4' 2.900 . 4.000 3.209 3.093 3.523 . 0 0 "[ . 1 ]" 2
70 1 3 DT H1' 1 3 DT H4' 2.400 . 3.000 3.039 2.994 3.072 0.072 10 0 "[ . 1 ]" 2
71 1 4 DC H1' 1 4 DC H4' 2.900 . 4.000 3.328 3.165 3.478 . 0 0 "[ . 1 ]" 2
72 1 5 DA H1' 1 5 DA H4' 2.900 . 4.000 3.231 3.053 3.559 . 0 0 "[ . 1 ]" 2
73 1 6 DRT H1' 1 6 DRT H4' 2.900 . 4.000 3.740 3.674 3.785 . 0 0 "[ . 1 ]" 2
74 1 7 DC H1' 1 7 DC H4' 2.900 . 4.000 3.562 3.449 3.702 . 0 0 "[ . 1 ]" 2
75 1 8 DG H1' 1 8 DG H4' 2.900 . 4.000 3.417 2.978 3.625 . 0 0 "[ . 1 ]" 2
76 1 9 DA H1' 1 9 DA H4' 2.900 . 4.000 3.208 2.969 3.291 . 0 0 "[ . 1 ]" 2
77 1 10 DT H1' 1 10 DT H4' 2.900 . 4.000 3.272 3.175 3.407 . 0 0 "[ . 1 ]" 2
78 1 11 DA H1' 1 11 DA H4' 2.900 . 4.000 3.451 3.324 3.757 . 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 9
_Distance_constraint_stats_list.Viol_count 31
_Distance_constraint_stats_list.Viol_total 5.663
_Distance_constraint_stats_list.Viol_max 0.045
_Distance_constraint_stats_list.Viol_rms 0.0099
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0052
_Distance_constraint_stats_list.Viol_average_violations_only 0.0166
_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 DT 0.099 0.024 7 0 "[ . 1 ]"
1 2 DA 0.106 0.022 3 0 "[ . 1 ]"
1 3 DT 0.213 0.045 2 0 "[ . 1 ]"
1 4 DC 0.096 0.037 1 0 "[ . 1 ]"
1 8 DG 0.096 0.037 1 0 "[ . 1 ]"
1 9 DA 0.213 0.045 2 0 "[ . 1 ]"
1 10 DT 0.106 0.022 3 0 "[ . 1 ]"
1 11 DA 0.099 0.024 7 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 DT N3 1 11 DA N1 2.900 2.600 3.200 2.631 2.576 2.691 0.024 7 0 "[ . 1 ]" 3
2 1 1 DT O4 1 11 DA N6 2.900 2.600 3.200 2.639 2.576 2.938 0.024 4 0 "[ . 1 ]" 3
3 1 2 DA N1 1 10 DT N3 2.900 2.600 3.200 2.615 2.578 2.716 0.022 3 0 "[ . 1 ]" 3
4 1 2 DA N6 1 10 DT O4 2.900 2.600 3.200 2.699 2.580 3.201 0.020 6 0 "[ . 1 ]" 3
5 1 3 DT N3 1 9 DA N1 2.900 2.600 3.200 2.624 2.555 2.879 0.045 2 0 "[ . 1 ]" 3
6 1 3 DT O4 1 9 DA N6 2.900 2.600 3.200 2.662 2.580 2.790 0.020 6 0 "[ . 1 ]" 3
7 1 4 DC N3 1 8 DG N1 2.900 2.600 3.200 2.698 2.658 2.764 . 0 0 "[ . 1 ]" 3
8 1 4 DC N4 1 8 DG O6 2.900 2.600 3.200 2.765 2.698 2.827 . 0 0 "[ . 1 ]" 3
9 1 4 DC O2 1 8 DG N2 2.900 2.600 3.200 2.644 2.563 3.043 0.037 1 0 "[ . 1 ]" 3
stop_
save_
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