NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
372858 |
1dgo   |
4536 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1dgo
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 2
_Distance_constraint_stats_list.Viol_count 0
_Distance_constraint_stats_list.Viol_total 0.000
_Distance_constraint_stats_list.Viol_max 0.000
_Distance_constraint_stats_list.Viol_rms 0.0000
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0000
_Distance_constraint_stats_list.Viol_average_violations_only 0.0000
_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 9 DU 0.000 0.000 . 0 "[ . ]"
1 10 DT 0.000 0.000 . 0 "[ . ]"
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 9 DU O3' 1 10 DT P . . 1.640 1.627 1.626 1.628 . 0 0 "[ . ]" 1
2 1 10 DT O5' 1 10 DT P . . 1.620 1.619 1.618 1.620 . 0 0 "[ . ]" 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 52
_Distance_constraint_stats_list.Viol_count 152
_Distance_constraint_stats_list.Viol_total 116.965
_Distance_constraint_stats_list.Viol_max 0.408
_Distance_constraint_stats_list.Viol_rms 0.0715
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0278
_Distance_constraint_stats_list.Viol_average_violations_only 0.0855
_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 DA 1.887 0.233 9 0 "[ . ]"
1 2 DG 0.530 0.044 6 0 "[ . ]"
1 3 DG 0.209 0.027 5 0 "[ . ]"
1 4 DA 3.574 0.408 7 0 "[ . ]"
1 5 DT 0.180 0.026 5 0 "[ . ]"
1 6 DC 0.257 0.034 6 0 "[ . ]"
1 7 DC 0.113 0.034 8 0 "[ . ]"
1 8 DT 1.427 0.164 7 0 "[ . ]"
1 9 DU 1.639 0.133 4 0 "[ . ]"
1 10 DT 2.706 0.220 8 0 "[ . ]"
1 11 DT 0.015 0.008 6 0 "[ . ]"
1 12 DG 0.051 0.011 8 0 "[ . ]"
1 13 DG 0.013 0.003 1 0 "[ . ]"
1 14 DA 0.014 0.005 3 0 "[ . ]"
1 15 DT 0.002 0.001 3 0 "[ . ]"
1 16 DC 0.271 0.032 3 0 "[ . ]"
1 17 DC 0.109 0.013 1 0 "[ . ]"
1 18 DT 0.000 0.000 . 0 "[ . ]"
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 DA H1' 1 1 DA H8 . 2.800 4.000 3.931 3.928 3.936 . 0 0 "[ . ]" 2
2 1 2 DG H1' 1 2 DG H8 . 3.500 4.500 3.907 3.906 3.907 . 0 0 "[ . ]" 2
3 1 3 DG H1' 1 3 DG H8 . 3.500 4.500 3.944 3.942 3.947 . 0 0 "[ . ]" 2
4 1 4 DA H1' 1 4 DA H8 . 3.500 4.500 3.919 3.916 3.920 . 0 0 "[ . ]" 2
5 1 5 DT H1' 1 5 DT H6 . 3.400 4.400 3.763 3.758 3.769 . 0 0 "[ . ]" 2
6 1 6 DC H1' 1 6 DC H6 . 3.200 4.200 3.766 3.764 3.767 . 0 0 "[ . ]" 2
7 1 7 DC H1' 1 7 DC H6 . 3.200 4.200 3.750 3.739 3.764 . 0 0 "[ . ]" 2
8 1 8 DT H1' 1 8 DT H6 . 3.200 4.200 3.664 3.654 3.676 . 0 0 "[ . ]" 2
9 1 9 DU H1' 1 9 DU H6 . 2.800 4.000 2.668 2.667 2.670 0.133 4 0 "[ . ]" 2
10 1 10 DT H1' 1 10 DT H6 . 3.200 4.200 2.988 2.980 2.993 0.220 8 0 "[ . ]" 2
11 1 11 DT H1' 1 11 DT H6 . 3.200 4.200 3.775 3.765 3.784 . 0 0 "[ . ]" 2
12 1 12 DG H1' 1 12 DG H8 . 3.200 4.200 3.929 3.912 3.946 . 0 0 "[ . ]" 2
13 1 13 DG H1' 1 13 DG H8 . 3.300 4.300 3.935 3.929 3.949 . 0 0 "[ . ]" 2
14 1 14 DA H1' 1 14 DA H8 . 3.200 4.200 3.918 3.910 3.929 . 0 0 "[ . ]" 2
15 1 15 DT H1' 1 15 DT H6 . 3.200 4.200 3.777 3.774 3.779 . 0 0 "[ . ]" 2
16 1 16 DC H1' 1 16 DC H6 . 3.200 4.200 3.766 3.765 3.768 . 0 0 "[ . ]" 2
17 1 17 DC H1' 1 17 DC H6 . 3.200 4.200 3.755 3.755 3.756 . 0 0 "[ . ]" 2
18 1 18 DT H1' 1 18 DT H6 . 3.300 4.300 3.769 3.769 3.770 . 0 0 "[ . ]" 2
19 1 18 DT H2'' 1 18 DT H6 . 2.800 3.860 3.671 3.668 3.675 . 0 0 "[ . ]" 2
20 1 17 DC H2'' 1 17 DC H6 . 2.800 4.000 3.781 3.779 3.786 . 0 0 "[ . ]" 2
21 1 16 DC H2'' 1 16 DC H6 . 2.700 3.850 3.783 3.781 3.785 . 0 0 "[ . ]" 2
22 1 15 DT H2'' 1 15 DT H6 . 2.700 3.610 3.587 3.545 3.611 0.001 3 0 "[ . ]" 2
23 1 14 DA H2'' 1 14 DA H8 . 2.800 3.750 3.746 3.726 3.755 0.005 3 0 "[ . ]" 2
24 1 13 DG H2'' 1 13 DG H8 . 2.800 3.800 3.788 3.726 3.803 0.003 1 0 "[ . ]" 2
25 1 12 DG H2'' 1 12 DG H8 . 2.800 3.800 3.676 3.476 3.811 0.011 8 0 "[ . ]" 2
26 1 11 DT H2'' 1 11 DT H6 . 2.800 3.700 3.637 3.507 3.708 0.008 6 0 "[ . ]" 2
27 1 10 DT H2'' 1 10 DT H6 . 2.800 3.770 3.381 3.207 3.586 . 0 0 "[ . ]" 2
28 1 9 DU H2'' 1 9 DU H6 . 2.800 3.500 2.851 2.823 2.883 . 0 0 "[ . ]" 2
29 1 8 DT H2'' 1 8 DT H6 . 2.800 3.300 3.459 3.452 3.464 0.164 7 0 "[ . ]" 2
30 1 7 DC H2'' 1 7 DC H6 . 2.800 3.360 3.310 3.210 3.394 0.034 8 0 "[ . ]" 2
31 1 6 DC H2'' 1 6 DC H6 . 2.800 3.600 3.629 3.625 3.634 0.034 6 0 "[ . ]" 2
32 1 5 DT H2'' 1 5 DT H6 . 2.800 3.700 3.720 3.714 3.726 0.026 5 0 "[ . ]" 2
33 1 4 DA Q2' 1 4 DA H8 . 2.800 3.100 2.403 2.392 2.415 0.408 7 0 "[ . ]" 2
34 1 3 DG H2'' 1 3 DG H8 . 3.100 4.070 3.894 3.887 3.899 . 0 0 "[ . ]" 2
35 1 2 DG H2'' 1 2 DG H8 . 2.600 3.500 3.542 3.541 3.544 0.044 6 0 "[ . ]" 2
36 1 1 DA H2' 1 1 DA H8 . 2.700 4.000 2.490 2.467 2.526 0.233 9 0 "[ . ]" 2
37 1 2 DG H2' 1 2 DG H8 . 2.400 3.200 2.384 2.381 2.385 0.019 9 0 "[ . ]" 2
38 1 3 DG H2' 1 3 DG H8 . 2.650 3.700 2.627 2.623 2.629 0.027 5 0 "[ . ]" 2
39 1 5 DT H2' 1 5 DT H6 . 2.100 2.900 2.332 2.319 2.345 . 0 0 "[ . ]" 2
40 1 6 DC H2' 1 6 DC H6 . . 3.000 2.295 2.286 2.306 . 0 0 "[ . ]" 2
41 1 7 DC H2' 1 7 DC H6 . . 3.000 2.171 2.149 2.188 . 0 0 "[ . ]" 2
42 1 8 DT H2' 1 8 DT H6 . 2.040 3.000 2.163 2.154 2.172 . 0 0 "[ . ]" 2
43 1 9 DU H2' 1 9 DU H6 . . 3.000 3.051 3.048 3.053 0.053 6 0 "[ . ]" 2
44 1 10 DT H2' 1 10 DT H6 . . 3.000 3.089 3.078 3.099 0.099 7 0 "[ . ]" 2
45 1 11 DT H2' 1 11 DT H6 . . 3.000 2.333 2.264 2.370 . 0 0 "[ . ]" 2
46 1 12 DG H2' 1 12 DG H8 . 2.300 3.300 2.386 2.292 2.477 0.008 3 0 "[ . ]" 2
47 1 13 DG H2' 1 13 DG H8 . 2.300 3.100 2.509 2.468 2.527 . 0 0 "[ . ]" 2
48 1 14 DA H2' 1 14 DA H8 . 2.270 3.100 2.420 2.400 2.444 . 0 0 "[ . ]" 2
49 1 15 DT H2' 1 15 DT H6 . 2.200 2.900 2.238 2.216 2.250 . 0 0 "[ . ]" 2
50 1 16 DC H2' 1 16 DC H6 . 2.450 3.600 2.420 2.418 2.421 0.032 3 0 "[ . ]" 2
51 1 17 DC H2' 1 17 DC H6 . 2.400 3.800 2.388 2.387 2.389 0.013 1 0 "[ . ]" 2
52 1 18 DT H2' 1 18 DT H6 . 2.200 3.300 2.285 2.283 2.290 . 0 0 "[ . ]" 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 88
_Distance_constraint_stats_list.Viol_count 289
_Distance_constraint_stats_list.Viol_total 739.678
_Distance_constraint_stats_list.Viol_max 1.364
_Distance_constraint_stats_list.Viol_rms 0.2636
_Distance_constraint_stats_list.Viol_average_all_restraints 0.1038
_Distance_constraint_stats_list.Viol_average_violations_only 0.2844
_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 2 DG 0.000 0.000 . 0 "[ . ]"
1 3 DG 0.048 0.007 7 0 "[ . ]"
1 4 DA 17.468 0.804 7 9 [****-*+**]
1 5 DT 22.572 0.804 7 9 [******+**]
1 6 DC 5.542 0.545 5 9 [****+*-**]
1 7 DC 22.966 1.364 8 9 [-******+*]
1 8 DT 26.796 1.364 8 9 [-******+*]
1 9 DU 1.470 0.092 8 0 "[ . ]"
1 10 DT 12.716 0.705 7 6 "[** **+ -]"
1 11 DT 7.809 0.705 7 6 "[** **+ -]"
1 12 DG 1.022 0.092 3 0 "[ . ]"
1 13 DG 0.243 0.092 3 0 "[ . ]"
1 14 DA 4.530 0.401 3 0 "[ . ]"
1 15 DT 8.958 0.646 6 3 "[ *+ - ]"
1 16 DC 4.531 0.646 6 3 "[ *+ - ]"
1 17 DC 13.901 1.256 9 9 [****-***+]
1 18 DT 13.802 1.256 9 9 [****-***+]
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 DG H1' 1 3 DG H8 . 3.200 4.000 3.523 3.513 3.529 . 0 0 "[ . ]" 3
2 1 3 DG H8 1 4 DA H8 . 4.600 5.400 4.948 4.941 4.956 . 0 0 "[ . ]" 3
3 1 3 DG H1' 1 4 DA H8 . 3.000 4.000 3.560 3.503 3.592 . 0 0 "[ . ]" 3
4 1 3 DG H2'' 1 4 DA H8 . 2.400 3.800 2.418 2.396 2.433 0.004 6 0 "[ . ]" 3
5 1 3 DG H2' 1 4 DA H8 . 2.900 3.800 3.804 3.802 3.807 0.007 7 0 "[ . ]" 3
6 1 4 DA H8 1 5 DT H6 . 4.000 5.000 5.015 5.014 5.016 0.016 7 0 "[ . ]" 3
7 1 4 DA H1' 1 5 DT H6 . 3.100 3.900 3.375 3.357 3.397 . 0 0 "[ . ]" 3
8 1 4 DA Q2' 1 5 DT H6 . 2.700 3.100 2.380 2.358 2.416 0.342 7 0 "[ . ]" 3
9 1 4 DA H8 1 5 DT M7 . 3.200 4.000 3.073 3.033 3.126 0.167 7 0 "[ . ]" 3
10 1 4 DA H1' 1 5 DT M7 . 4.600 5.050 3.830 3.796 3.886 0.804 7 9 [****-*+**] 3
11 1 4 DA Q2' 1 5 DT M7 . 3.000 4.300 2.297 2.252 2.375 0.748 7 9 [****-*+**] 3
12 1 5 DT H6 1 6 DC H6 . 4.200 5.050 4.735 4.713 4.768 . 0 0 "[ . ]" 3
13 1 5 DT H1' 1 6 DC H6 . 3.000 4.000 3.598 3.535 3.679 . 0 0 "[ . ]" 3
14 1 5 DT H2'' 1 6 DC H6 . 2.200 3.300 2.219 2.205 2.228 . 0 0 "[ . ]" 3
15 1 5 DT H2' 1 6 DC H6 . 2.400 3.400 3.439 3.438 3.441 0.041 3 0 "[ . ]" 3
16 1 5 DT M7 1 6 DC H5 . 4.000 4.900 3.474 3.455 3.496 0.545 5 9 [****+*-**] 3
17 1 5 DT H1' 1 6 DC H5 . 3.900 4.750 4.758 4.754 4.760 0.010 8 0 "[ . ]" 3
18 1 5 DT H2'' 1 6 DC H5 . 2.700 3.900 3.650 3.635 3.673 . 0 0 "[ . ]" 3
19 1 5 DT H2' 1 6 DC H5 . 3.500 4.300 3.728 3.707 3.752 . 0 0 "[ . ]" 3
20 1 6 DC H1' 1 7 DC H6 . 3.000 4.000 3.716 3.570 3.888 . 0 0 "[ . ]" 3
21 1 6 DC H2'' 1 7 DC H6 . 2.400 4.000 2.408 2.381 2.448 0.019 1 0 "[ . ]" 3
22 1 6 DC H2' 1 7 DC H6 . 3.500 4.100 3.781 3.755 3.810 . 0 0 "[ . ]" 3
23 1 6 DC H1' 1 7 DC H5 . 3.900 4.700 4.705 4.654 4.733 0.033 5 0 "[ . ]" 3
24 1 6 DC H2'' 1 7 DC H5 . 2.400 3.900 3.660 3.618 3.701 . 0 0 "[ . ]" 3
25 1 6 DC H2' 1 7 DC H5 . 3.000 4.000 4.021 4.008 4.033 0.033 7 0 "[ . ]" 3
26 1 7 DC H1' 1 8 DT H6 . 3.000 3.970 3.815 3.556 3.975 0.005 7 0 "[ . ]" 3
27 1 7 DC H2'' 1 8 DT H6 . 2.500 3.800 2.427 2.415 2.442 0.085 7 0 "[ . ]" 3
28 1 7 DC H2' 1 8 DT H6 . 3.000 4.500 3.221 3.078 3.426 . 0 0 "[ . ]" 3
29 1 7 DC H6 1 8 DT M7 . 3.600 4.500 2.432 2.307 2.528 1.293 4 9 [-**+*****] 3
30 1 7 DC H5 1 8 DT M7 . 3.800 5.000 2.533 2.436 2.624 1.364 8 9 [****-**+*] 3
31 1 9 DU H1' 1 10 DT H6 . 4.200 5.000 4.126 4.124 4.127 0.076 7 0 "[ . ]" 3
32 1 9 DU H2'' 1 10 DT H6 . 3.000 5.000 5.089 5.086 5.092 0.092 8 0 "[ . ]" 3
33 1 9 DU H6 1 10 DT M7 . 3.800 5.000 4.279 4.260 4.299 . 0 0 "[ . ]" 3
34 1 9 DU H5 1 10 DT M7 . 4.500 5.000 4.645 4.641 4.651 . 0 0 "[ . ]" 3
35 1 8 DT H6 1 10 DT M7 . 4.200 5.000 3.933 3.924 3.940 0.276 9 0 "[ . ]" 3
36 1 8 DT H1' 1 10 DT M7 . 4.200 5.000 3.998 3.988 4.004 0.212 8 0 "[ . ]" 3
37 1 8 DT H2' 1 10 DT M7 . 4.600 5.000 4.932 4.926 4.939 . 0 0 "[ . ]" 3
38 1 8 DT H2'' 1 10 DT M7 . 4.000 5.000 4.834 4.830 4.840 . 0 0 "[ . ]" 3
39 1 10 DT H1' 1 11 DT H6 . 4.000 5.000 4.056 3.990 4.219 0.010 3 0 "[ . ]" 3
40 1 10 DT H1' 1 11 DT M7 . 3.000 4.200 2.503 2.295 2.887 0.705 7 6 "[** *-+ *]" 3
41 1 10 DT H2' 1 11 DT M7 . 3.500 4.520 3.403 2.882 3.852 0.618 9 1 "[ . +]" 3
42 1 10 DT H2'' 1 11 DT M7 . 2.500 4.500 2.693 2.215 3.429 0.285 9 0 "[ . ]" 3
43 1 11 DT H6 1 12 DG H8 . 4.800 5.200 4.765 4.756 4.788 0.044 4 0 "[ . ]" 3
44 1 11 DT H1' 1 12 DG H8 . 3.500 5.000 5.002 4.969 5.025 0.025 8 0 "[ . ]" 3
45 1 11 DT H2'' 1 12 DG H8 . 2.800 4.000 2.804 2.712 2.957 0.088 3 0 "[ . ]" 3
46 1 12 DG H1' 1 13 DG H8 . 3.400 4.000 3.468 3.364 3.614 0.036 3 0 "[ . ]" 3
47 1 12 DG H2'' 1 13 DG H8 . . 2.500 2.507 2.443 2.592 0.092 3 0 "[ . ]" 3
48 1 12 DG H2' 1 13 DG H8 . 3.600 4.200 3.806 3.690 3.902 . 0 0 "[ . ]" 3
49 1 13 DG H8 1 14 DA H8 . 4.400 5.000 4.802 4.696 4.861 . 0 0 "[ . ]" 3
50 1 13 DG H1' 1 14 DA H8 . 3.300 4.000 3.400 3.296 3.471 0.004 3 0 "[ . ]" 3
51 1 13 DG H2'' 1 14 DA H8 . . 2.500 2.399 2.358 2.463 . 0 0 "[ . ]" 3
52 1 13 DG H2' 1 14 DA H8 . 3.600 4.200 3.802 3.730 3.843 . 0 0 "[ . ]" 3
53 1 14 DA H8 1 15 DT H6 . 4.400 5.100 5.113 5.100 5.120 0.020 1 0 "[ . ]" 3
54 1 14 DA H1' 1 15 DT H6 . 3.200 3.800 3.418 3.329 3.580 . 0 0 "[ . ]" 3
55 1 14 DA H2'' 1 15 DT H6 . . 2.620 2.438 2.332 2.623 0.003 6 0 "[ . ]" 3
56 1 14 DA H2' 1 15 DT H6 . 3.600 4.200 3.954 3.863 4.099 . 0 0 "[ . ]" 3
57 1 14 DA H2'' 1 15 DT M7 . 2.700 3.500 2.540 2.384 2.832 0.316 9 0 "[ . ]" 3
58 1 14 DA H2' 1 15 DT M7 . 3.200 3.800 2.908 2.799 3.073 0.401 3 0 "[ . ]" 3
59 1 15 DT H1' 1 16 DC H6 . 3.000 4.000 3.087 3.048 3.124 . 0 0 "[ . ]" 3
60 1 15 DT H2'' 1 16 DC H6 . . 2.600 2.267 2.260 2.278 . 0 0 "[ . ]" 3
61 1 15 DT H2' 1 16 DC H6 . 3.500 4.500 3.886 3.880 3.891 . 0 0 "[ . ]" 3
62 1 15 DT M7 1 16 DC H5 . 4.400 4.900 3.913 3.754 3.987 0.646 6 3 "[ *+ - ]" 3
63 1 15 DT H1' 1 16 DC H5 . 3.800 4.500 4.095 4.036 4.137 . 0 0 "[ . ]" 3
64 1 15 DT H2'' 1 16 DC H5 . 2.500 3.000 2.966 2.902 3.017 0.017 6 0 "[ . ]" 3
65 1 15 DT H2' 1 16 DC H5 . 3.200 4.000 3.640 3.594 3.688 . 0 0 "[ . ]" 3
66 1 15 DT H6 1 16 DC H5 . 3.600 4.300 4.015 3.930 4.063 . 0 0 "[ . ]" 3
67 1 16 DC H1' 1 17 DC H6 . 3.000 4.000 3.145 3.126 3.156 . 0 0 "[ . ]" 3
68 1 16 DC H2'' 1 17 DC H6 . . 2.600 2.228 2.220 2.233 . 0 0 "[ . ]" 3
69 1 16 DC H2' 1 17 DC H6 . 3.500 4.500 3.823 3.802 3.845 . 0 0 "[ . ]" 3
70 1 16 DC H6 1 17 DC H5 . 3.700 4.200 4.211 4.207 4.217 0.017 5 0 "[ . ]" 3
71 1 16 DC H1' 1 17 DC H5 . 3.800 4.600 4.106 4.062 4.136 . 0 0 "[ . ]" 3
72 1 16 DC H2'' 1 17 DC H5 . 2.400 3.150 2.939 2.887 2.971 . 0 0 "[ . ]" 3
73 1 16 DC H2' 1 17 DC H5 . 3.300 4.000 3.510 3.495 3.520 . 0 0 "[ . ]" 3
74 1 17 DC H1' 1 18 DT H6 . 3.300 4.000 3.484 3.470 3.493 . 0 0 "[ . ]" 3
75 1 17 DC H2'' 1 18 DT H6 . 2.200 2.700 2.294 2.289 2.297 . 0 0 "[ . ]" 3
76 1 17 DC H2' 1 18 DT H6 . 3.500 4.500 3.737 3.728 3.741 . 0 0 "[ . ]" 3
77 1 17 DC H5 1 18 DT M7 . 4.500 5.000 3.256 3.244 3.269 1.256 9 9 [****-***+] 3
78 1 17 DC H6 1 18 DT M7 . 3.500 4.100 3.211 3.204 3.220 0.296 9 0 "[ . ]" 3
79 1 4 DA H2 1 15 DT H3 . 2.400 3.300 2.683 2.643 2.710 . 0 0 "[ . ]" 3
80 1 5 DT H3 1 14 DA H2 . 2.400 3.300 2.722 2.705 2.738 . 0 0 "[ . ]" 3
81 1 2 DG H1 1 17 DC H42 . 3.500 4.500 4.219 4.209 4.233 . 0 0 "[ . ]" 3
82 1 2 DG H1 1 17 DC H41 . . 3.000 2.657 2.647 2.672 . 0 0 "[ . ]" 3
83 1 3 DG H1 1 16 DC H42 . 3.500 4.500 4.198 4.187 4.214 . 0 0 "[ . ]" 3
84 1 3 DG H1 1 16 DC H41 . . 3.000 2.629 2.618 2.646 . 0 0 "[ . ]" 3
85 1 6 DC H42 1 13 DG H1 . 3.500 4.500 4.233 4.159 4.273 . 0 0 "[ . ]" 3
86 1 6 DC H41 1 13 DG H1 . . 3.000 2.658 2.574 2.704 . 0 0 "[ . ]" 3
87 1 7 DC H42 1 12 DG H1 . 3.500 4.500 4.277 4.235 4.315 . 0 0 "[ . ]" 3
88 1 7 DC H41 1 12 DG H1 . . 3.000 2.710 2.666 2.756 . 0 0 "[ . ]" 3
stop_
save_
save_distance_constraint_statistics_4
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 4
_Distance_constraint_stats_list.Constraint_count 16
_Distance_constraint_stats_list.Viol_count 0
_Distance_constraint_stats_list.Viol_total 0.000
_Distance_constraint_stats_list.Viol_max 0.000
_Distance_constraint_stats_list.Viol_rms 0.0000
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0000
_Distance_constraint_stats_list.Viol_average_violations_only 0.0000
_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 2 DG 0.000 0.000 . 0 "[ . ]"
1 3 DG 0.000 0.000 . 0 "[ . ]"
1 4 DA 0.000 0.000 . 0 "[ . ]"
1 5 DT 0.000 0.000 . 0 "[ . ]"
1 6 DC 0.000 0.000 . 0 "[ . ]"
1 7 DC 0.000 0.000 . 0 "[ . ]"
1 12 DG 0.000 0.000 . 0 "[ . ]"
1 13 DG 0.000 0.000 . 0 "[ . ]"
1 14 DA 0.000 0.000 . 0 "[ . ]"
1 15 DT 0.000 0.000 . 0 "[ . ]"
1 16 DC 0.000 0.000 . 0 "[ . ]"
1 17 DC 0.000 0.000 . 0 "[ . ]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 7 DC H41 1 12 DG O6 . . 2.000 1.872 1.855 1.880 . 0 0 "[ . ]" 4
2 1 7 DC N3 1 12 DG H1 . . 2.000 1.859 1.848 1.867 . 0 0 "[ . ]" 4
3 1 7 DC O2 1 12 DG H21 . . 2.000 1.819 1.811 1.830 . 0 0 "[ . ]" 4
4 1 6 DC H41 1 13 DG O6 . . 2.000 1.845 1.839 1.852 . 0 0 "[ . ]" 4
5 1 6 DC N3 1 13 DG H1 . . 2.000 1.863 1.857 1.870 . 0 0 "[ . ]" 4
6 1 6 DC O2 1 13 DG H21 . . 2.000 1.813 1.810 1.817 . 0 0 "[ . ]" 4
7 1 5 DT O4 1 14 DA H61 . . 2.000 1.872 1.866 1.877 . 0 0 "[ . ]" 4
8 1 5 DT H3 1 14 DA N1 . . 2.000 1.812 1.809 1.819 . 0 0 "[ . ]" 4
9 1 4 DA H61 1 15 DT O4 . . 2.000 1.860 1.848 1.866 . 0 0 "[ . ]" 4
10 1 4 DA N1 1 15 DT H3 . . 2.000 1.818 1.817 1.819 . 0 0 "[ . ]" 4
11 1 3 DG O6 1 16 DC H41 . . 2.000 1.828 1.827 1.831 . 0 0 "[ . ]" 4
12 1 3 DG H1 1 16 DC N3 . . 2.000 1.852 1.850 1.854 . 0 0 "[ . ]" 4
13 1 3 DG H21 1 16 DC O2 . . 2.000 1.826 1.826 1.827 . 0 0 "[ . ]" 4
14 1 2 DG O6 1 17 DC H41 . . 2.000 1.834 1.832 1.837 . 0 0 "[ . ]" 4
15 1 2 DG H1 1 17 DC N3 . . 2.000 1.857 1.856 1.858 . 0 0 "[ . ]" 4
16 1 2 DG H21 1 17 DC O2 . . 2.000 1.820 1.819 1.821 . 0 0 "[ . ]" 4
stop_
save_
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