NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
369021 |
1b4y   |
4400 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1b4y
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 74
_Distance_constraint_stats_list.Viol_count 224
_Distance_constraint_stats_list.Viol_total 2810.549
_Distance_constraint_stats_list.Viol_max 9.128
_Distance_constraint_stats_list.Viol_rms 1.0106
_Distance_constraint_stats_list.Viol_average_all_restraints 0.2638
_Distance_constraint_stats_list.Viol_average_violations_only 1.0456
_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 6 DC 45.552 2.045 8 12 [***-***+****]
1 7 DT 36.753 1.102 3 12 [**+****-****]
1 8 DT 52.712 2.045 8 12 [*******+****]
1 9 DT 41.394 1.553 1 12 [+-**********]
1 10 DT 155.326 9.128 3 12 [**+**-******]
1 11 DC 136.688 9.128 3 12 [**+***-*****]
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 6 DC H6 1 7 DT M7 4.670 3.270 6.070 4.668 4.145 5.050 . 0 0 "[ . 1 ]" 1
2 1 6 DC H6 1 7 DT H6 5.890 4.120 7.660 4.564 4.112 4.764 0.008 7 0 "[ . 1 ]" 1
3 1 6 DC H5 1 7 DT H6 5.120 3.580 6.660 6.240 5.647 6.667 0.007 10 0 "[ . 1 ]" 1
4 1 7 DT H6 1 8 DT H6 6.400 4.480 8.320 6.820 6.456 7.391 . 0 0 "[ . 1 ]" 1
5 1 7 DT H6 1 8 DT M7 6.200 4.340 8.060 5.765 5.155 6.612 . 0 0 "[ . 1 ]" 1
6 1 7 DT M7 1 8 DT M7 6.000 6.000 56.000 6.721 6.259 7.470 . 0 0 "[ . 1 ]" 1
7 1 8 DT H6 1 9 DT M7 5.020 3.510 6.530 2.857 2.769 3.086 0.741 12 10 "[****.- ****+]" 1
8 1 9 DT H6 1 10 DT M7 6.130 4.290 7.970 6.022 5.574 6.595 . 0 0 "[ . 1 ]" 1
9 1 9 DT H6 1 10 DT H6 5.650 3.950 7.350 5.889 5.196 6.350 . 0 0 "[ . 1 ]" 1
10 1 9 DT M7 1 10 DT M7 6.000 6.000 56.000 6.391 5.688 7.189 0.312 6 0 "[ . 1 ]" 1
11 1 10 DT M7 1 11 DC H6 5.000 5.000 55.000 11.150 9.573 13.131 . 0 0 "[ . 1 ]" 1
12 1 6 DC Q2' 1 8 DT M7 6.000 6.000 55.000 4.333 3.955 4.810 2.045 8 12 [******-+****] 1
13 1 6 DC H1' 1 8 DT M7 5.000 5.000 55.000 5.918 5.440 6.600 . 0 0 "[ . 1 ]" 1
14 1 6 DC H5 1 8 DT M7 5.000 5.000 55.000 4.899 3.995 6.198 1.005 4 5 "[ *+.- **1 ]" 1
15 1 7 DT M7 1 9 DT H6 6.000 6.000 56.000 11.132 10.571 11.637 . 0 0 "[ . 1 ]" 1
16 1 7 DT M7 1 9 DT M7 6.000 6.000 56.000 8.622 7.848 9.210 . 0 0 "[ . 1 ]" 1
17 1 7 DT H6 1 9 DT H6 6.000 6.000 56.000 10.724 9.954 11.355 . 0 0 "[ . 1 ]" 1
18 1 7 DT M7 1 10 DT M7 5.000 5.000 55.000 9.192 7.786 10.445 . 0 0 "[ . 1 ]" 1
19 1 8 DT H1' 1 9 DT Q2' 4.030 3.000 5.240 2.569 2.378 2.678 0.622 7 3 "[ - * + 1 ]" 1
20 1 8 DT M7 1 9 DT H1' 6.000 4.500 8.000 6.744 6.680 6.820 . 0 0 "[ . 1 ]" 1
21 1 8 DT H6 1 10 DT M7 4.500 4.500 54.500 6.207 5.258 7.122 . 0 0 "[ . 1 ]" 1
22 1 7 DT H1' 1 9 DT M7 6.000 6.000 56.000 5.635 4.898 6.509 1.102 3 6 "[ +*.* -*1* ]" 1
23 1 7 DT H6 1 9 DT M7 5.500 5.500 55.500 8.016 7.024 8.671 . 0 0 "[ . 1 ]" 1
24 1 8 DT H4' 1 9 DT H6 4.840 3.390 6.290 4.207 3.905 4.563 . 0 0 "[ . 1 ]" 1
25 1 8 DT H5'' 1 9 DT M7 5.220 3.650 6.790 4.626 4.119 5.499 . 0 0 "[ . 1 ]" 1
26 1 9 DT H6 1 10 DT H4' 4.580 3.210 5.950 5.072 4.516 5.539 . 0 0 "[ . 1 ]" 1
27 1 7 DT H6 1 10 DT M7 6.000 6.000 56.000 9.680 8.138 11.184 . 0 0 "[ . 1 ]" 1
28 1 8 DT H1' 1 10 DT M7 4.090 2.860 5.320 3.425 2.686 4.378 0.174 7 0 "[ . 1 ]" 1
29 1 10 DT Q2' 1 11 DC H6 . 2.530 3.600 11.024 9.055 12.728 9.128 3 12 [**+***-*****] 1
30 1 6 DC H1' 1 7 DT H6 4.560 3.190 5.930 6.072 6.016 6.131 0.201 10 0 "[ . 1 ]" 1
31 1 6 DC H3' 1 7 DT M7 5.000 3.500 7.000 2.852 2.740 3.146 0.760 3 11 [*-+******1**] 1
32 1 6 DC Q2' 1 7 DT M7 4.000 4.000 54.000 4.023 3.838 4.203 0.162 10 0 "[ . 1 ]" 1
33 1 6 DC H4' 1 7 DT M7 3.500 3.500 53.500 4.169 2.903 4.819 0.597 10 1 "[ . + ]" 1
34 1 6 DC Q5' 1 7 DT M7 3.500 3.500 53.500 3.039 2.671 3.774 0.829 10 7 "[ * .- **+**]" 1
35 1 6 DC H4' 1 7 DT H6 3.500 3.500 53.500 5.342 4.471 5.810 . 0 0 "[ . 1 ]" 1
36 1 6 DC Q2' 1 7 DT H6 3.000 3.000 53.000 3.391 3.213 3.780 . 0 0 "[ . 1 ]" 1
37 1 6 DC H1' 1 7 DT M7 6.060 4.240 7.880 5.923 5.378 6.107 . 0 0 "[ . 1 ]" 1
38 1 7 DT H4' 1 8 DT M7 4.000 2.800 5.200 2.687 2.195 3.736 0.605 12 3 "[ . -* +]" 1
39 1 7 DT H3' 1 8 DT H6 5.560 3.890 7.230 4.974 4.300 5.727 . 0 0 "[ . 1 ]" 1
40 1 7 DT H3' 1 8 DT M7 4.500 4.500 54.500 4.435 3.715 5.336 0.785 9 2 "[ . +- ]" 1
41 1 7 DT H2'' 1 8 DT H6 3.680 2.580 4.780 3.850 3.280 4.439 . 0 0 "[ . 1 ]" 1
42 1 7 DT H2'' 1 8 DT M7 5.180 3.630 6.730 4.350 3.650 5.015 . 0 0 "[ . 1 ]" 1
43 1 7 DT H2' 1 8 DT H6 4.510 3.160 5.860 5.362 4.905 5.843 . 0 0 "[ . 1 ]" 1
44 1 7 DT H2' 1 8 DT M7 6.280 4.400 8.160 5.113 4.470 5.849 . 0 0 "[ . 1 ]" 1
45 1 7 DT H1' 1 8 DT M7 5.040 3.530 6.550 3.496 2.749 4.728 0.781 6 5 "[ **.+ - 1* ]" 1
46 1 7 DT H1' 1 8 DT H6 3.730 2.610 4.850 3.666 3.025 4.473 . 0 0 "[ . 1 ]" 1
47 1 8 DT H1' 1 9 DT H6 4.240 2.970 5.510 4.139 3.772 4.372 . 0 0 "[ . 1 ]" 1
48 1 8 DT H4' 1 9 DT M7 4.500 3.000 6.000 4.853 4.689 5.033 . 0 0 "[ . 1 ]" 1
49 1 8 DT H3' 1 9 DT H6 5.500 5.500 55.500 5.955 5.600 6.414 . 0 0 "[ . 1 ]" 1
50 1 8 DT H2' 1 9 DT H6 4.500 4.500 54.500 5.320 5.206 5.682 . 0 0 "[ . 1 ]" 1
51 1 8 DT H2'' 1 9 DT M7 6.080 4.260 7.900 5.711 5.248 5.949 . 0 0 "[ . 1 ]" 1
52 1 8 DT H3' 1 9 DT M7 5.310 3.720 6.900 5.487 5.147 5.749 . 0 0 "[ . 1 ]" 1
53 1 8 DT H2' 1 9 DT M7 5.610 3.930 7.290 4.658 4.526 4.803 . 0 0 "[ . 1 ]" 1
54 1 8 DT H1' 1 9 DT M7 5.810 4.070 7.550 4.780 3.915 5.169 0.155 6 0 "[ . 1 ]" 1
55 1 8 DT H2'' 1 9 DT H6 4.490 3.140 5.840 5.888 5.750 5.964 0.124 8 0 "[ . 1 ]" 1
56 1 9 DT Q2' 1 10 DT M7 5.500 5.500 55.500 4.189 3.947 4.497 1.553 1 12 [+******-****] 1
57 1 9 DT H3' 1 10 DT H6 4.500 4.500 54.500 4.532 4.376 5.223 0.124 8 0 "[ . 1 ]" 1
58 1 10 DT H1' 1 11 DC H6 4.500 3.000 6.000 9.967 7.674 11.815 5.815 3 12 [**+***-*****] 1
59 1 9 DT Q2' 1 10 DT H6 3.060 2.950 3.980 3.896 3.782 4.028 0.048 7 0 "[ . 1 ]" 1
60 1 9 DT M7 1 10 DT H1' 5.000 5.000 55.000 5.818 4.307 7.064 0.693 6 1 "[ .+ 1 ]" 1
61 1 6 DC Q2' 1 7 DT H5' 3.500 3.500 53.500 3.156 2.956 3.312 0.544 11 2 "[ -. 1+ ]" 1
62 1 6 DC Q2' 1 7 DT H5'' 3.500 3.500 53.500 3.665 3.549 3.882 . 0 0 "[ . 1 ]" 1
63 1 7 DT H2'' 1 8 DT H2' 4.000 2.800 5.200 2.771 2.697 2.930 0.103 3 0 "[ . 1 ]" 1
64 1 7 DT H2'' 1 8 DT H1' 5.000 3.500 6.500 5.682 5.522 5.928 . 0 0 "[ . 1 ]" 1
65 1 7 DT H2' 1 8 DT H3' 5.190 3.630 6.750 4.867 4.546 5.248 . 0 0 "[ . 1 ]" 1
66 1 7 DT H4' 1 8 DT H2' 4.500 3.000 6.000 5.065 3.749 5.773 . 0 0 "[ . 1 ]" 1
67 1 7 DT H1' 1 8 DT H2' 4.500 3.000 6.000 3.108 2.944 3.647 0.056 3 0 "[ . 1 ]" 1
68 1 7 DT H2'' 1 8 DT H3' 4.500 3.000 6.000 3.266 2.979 3.638 0.021 3 0 "[ . 1 ]" 1
69 1 7 DT H2' 1 8 DT H1' 4.000 4.000 54.000 7.414 7.209 7.671 . 0 0 "[ . 1 ]" 1
70 1 8 DT H1' 1 9 DT H5' 4.000 2.800 5.200 5.404 5.262 5.526 0.326 1 0 "[ . 1 ]" 1
71 1 8 DT H1' 1 9 DT H5'' 4.000 2.800 5.200 4.799 3.658 5.447 0.247 4 0 "[ . 1 ]" 1
72 1 8 DT H2' 1 9 DT H1' 6.330 4.430 8.230 7.305 7.227 7.463 . 0 0 "[ . 1 ]" 1
73 1 9 DT Q2' 1 10 DT H1' 5.490 3.840 7.140 4.803 2.688 5.728 1.152 8 1 "[ . + 1 ]" 1
74 1 9 DT Q2' 1 10 DT H3' 5.220 3.650 6.790 5.020 4.868 5.201 . 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 39
_Distance_constraint_stats_list.Viol_count 118
_Distance_constraint_stats_list.Viol_total 704.392
_Distance_constraint_stats_list.Viol_max 1.866
_Distance_constraint_stats_list.Viol_rms 0.3579
_Distance_constraint_stats_list.Viol_average_all_restraints 0.1254
_Distance_constraint_stats_list.Viol_average_violations_only 0.4975
_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 6 DC 1.031 0.399 7 0 "[ . 1 ]"
1 7 DT 2.714 0.282 9 0 "[ . 1 ]"
1 8 DT 24.348 1.592 3 12 [**+********-]
1 9 DT 8.755 0.437 6 0 "[ . 1 ]"
1 10 DT 21.851 1.866 7 12 [**-***+*****]
1 11 DC 0.000 0.000 . 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 6 DC H1' 1 6 DC H6 3.940 2.760 5.120 3.740 3.721 3.748 . 0 0 "[ . 1 ]" 2
2 1 6 DC H1' 1 6 DC H5 4.000 4.000 8.000 5.432 5.404 5.441 . 0 0 "[ . 1 ]" 2
3 1 7 DT H1' 1 7 DT H6 3.190 2.230 4.150 3.690 3.659 3.712 . 0 0 "[ . 1 ]" 2
4 1 8 DT H1' 1 8 DT H6 2.900 2.030 3.770 3.677 3.632 3.706 . 0 0 "[ . 1 ]" 2
5 1 8 DT H1' 1 8 DT M7 4.500 4.500 9.000 5.126 5.084 5.147 . 0 0 "[ . 1 ]" 2
6 1 9 DT H1' 1 9 DT M7 5.500 3.850 7.150 4.679 4.626 4.722 . 0 0 "[ . 1 ]" 2
7 1 9 DT H1' 1 9 DT H6 2.920 2.040 3.800 3.057 2.975 3.148 . 0 0 "[ . 1 ]" 2
8 1 10 DT H1' 1 10 DT H6 2.980 2.090 3.870 3.712 3.679 3.742 . 0 0 "[ . 1 ]" 2
9 1 10 DT H1' 1 10 DT M7 4.000 4.000 8.000 5.158 5.150 5.168 . 0 0 "[ . 1 ]" 2
10 1 11 DC H2' 1 11 DC H6 2.480 . 3.220 2.086 2.033 2.148 . 0 0 "[ . 1 ]" 2
11 1 6 DC Q2' 1 6 DC H6 3.080 2.570 4.000 2.551 2.171 2.655 0.399 7 0 "[ . 1 ]" 2
12 1 7 DT H2'' 1 7 DT H6 2.710 . 3.520 3.746 3.714 3.802 0.282 9 0 "[ . 1 ]" 2
13 1 7 DT H2'' 1 7 DT M7 5.410 3.790 7.030 5.126 5.071 5.189 . 0 0 "[ . 1 ]" 2
14 1 7 DT H2' 1 7 DT M7 5.240 3.670 6.810 3.783 3.701 3.851 . 0 0 "[ . 1 ]" 2
15 1 7 DT H2' 1 7 DT H6 2.200 . 2.900 2.191 2.145 2.275 . 0 0 "[ . 1 ]" 2
16 1 8 DT H2' 1 8 DT H6 2.180 . 2.830 2.237 2.139 2.382 . 0 0 "[ . 1 ]" 2
17 1 8 DT H2'' 1 8 DT H6 2.740 . 3.560 3.766 3.697 3.859 0.299 6 0 "[ . 1 ]" 2
18 1 8 DT H3' 1 8 DT H6 4.020 2.810 5.230 3.760 3.635 3.843 . 0 0 "[ . 1 ]" 2
19 1 8 DT H2' 1 8 DT M7 4.000 4.000 8.000 3.914 3.836 4.042 0.164 12 0 "[ . 1 ]" 2
20 1 8 DT H3' 1 8 DT M7 4.000 4.000 8.000 5.298 5.134 5.413 . 0 0 "[ . 1 ]" 2
21 1 8 DT H2'' 1 8 DT M7 5.500 5.500 11.000 5.253 5.168 5.349 0.332 12 0 "[ . 1 ]" 2
22 1 9 DT Q2' 1 9 DT H6 3.160 2.410 4.110 2.071 2.002 2.154 0.408 6 0 "[ . 1 ]" 2
23 1 9 DT H3' 1 9 DT H6 4.390 3.070 5.710 4.411 4.316 4.515 . 0 0 "[ . 1 ]" 2
24 1 9 DT Q2' 1 9 DT M7 4.000 4.000 8.000 3.611 3.563 3.674 0.437 6 0 "[ . 1 ]" 2
25 1 9 DT H3' 1 9 DT M7 5.500 5.500 11.000 5.764 5.690 5.852 . 0 0 "[ . 1 ]" 2
26 1 10 DT Q2' 1 10 DT H6 2.710 . 3.520 2.096 2.024 2.154 . 0 0 "[ . 1 ]" 2
27 1 10 DT H3' 1 10 DT M7 4.500 4.500 9.000 5.079 4.998 5.144 . 0 0 "[ . 1 ]" 2
28 1 10 DT Q2' 1 10 DT M7 5.500 5.500 11.000 3.679 3.634 3.725 1.866 7 12 [**-***+*****] 2
29 1 6 DC Q5' 1 6 DC H6 5.000 3.500 6.500 3.669 3.146 4.060 0.354 10 0 "[ . 1 ]" 2
30 1 8 DT H3' 1 8 DT Q5' 3.190 2.220 4.150 2.424 2.169 2.689 0.051 9 0 "[ . 1 ]" 2
31 1 8 DT Q5' 1 8 DT H6 3.610 2.500 4.700 3.166 2.801 3.354 . 0 0 "[ . 1 ]" 2
32 1 8 DT H4' 1 8 DT Q5' 2.100 . 2.750 2.178 2.165 2.183 . 0 0 "[ . 1 ]" 2
33 1 8 DT Q5' 1 8 DT M7 5.500 5.500 11.000 4.170 3.908 4.412 1.592 3 12 [**+********-] 2
34 1 9 DT H5' 1 9 DT H6 5.000 3.500 6.500 5.931 5.566 6.462 . 0 0 "[ . 1 ]" 2
35 1 9 DT H5'' 1 9 DT H6 5.000 3.500 6.500 6.251 5.699 6.512 0.012 12 0 "[ . 1 ]" 2
36 1 11 DC H2'' 1 11 DC H4' 3.010 2.110 3.910 3.828 3.804 3.902 . 0 0 "[ . 1 ]" 2
37 1 6 DC Q2' 1 6 DC H4' 3.140 2.200 4.080 2.998 2.952 3.050 . 0 0 "[ . 1 ]" 2
38 1 6 DC H1' 1 6 DC H4' 2.920 2.040 3.800 3.250 3.168 3.419 . 0 0 "[ . 1 ]" 2
39 1 8 DT H1' 1 8 DT H4' 2.490 . 3.240 3.392 3.339 3.446 0.206 2 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 84
_Distance_constraint_stats_list.Viol_count 211
_Distance_constraint_stats_list.Viol_total 3298.604
_Distance_constraint_stats_list.Viol_max 18.820
_Distance_constraint_stats_list.Viol_rms 1.7259
_Distance_constraint_stats_list.Viol_average_all_restraints 0.2727
_Distance_constraint_stats_list.Viol_average_violations_only 1.3028
_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 3.343 0.230 10 0 "[ . 1 ]"
1 2 DC 2.972 0.283 6 0 "[ . 1 ]"
1 3 DT 4.094 0.461 12 0 "[ . 1 ]"
1 4 DT 191.320 18.820 11 12 [******-***+*]
1 5 DC 2.293 0.145 6 0 "[ . 1 ]"
1 6 DC 0.009 0.009 11 0 "[ . 1 ]"
1 11 DC 13.172 2.654 11 9 "[**- * ** *+*]"
1 12 DC 22.458 2.654 11 12 [********-*+*]
1 13 DT 235.595 18.820 11 12 [********-*+*]
1 14 DT 53.755 6.020 6 12 [*-***+******]
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 12 DC H6 1 13 DT H6 5.000 5.000 55.000 5.473 4.636 6.172 0.364 11 0 "[ . 1 ]" 3
2 1 1 DT M7 1 2 DC H5 4.960 3.470 6.450 4.724 4.075 5.338 . 0 0 "[ . 1 ]" 3
3 1 1 DT H6 1 2 DC H6 4.500 4.500 54.500 5.618 5.082 6.175 . 0 0 "[ . 1 ]" 3
4 1 1 DT H6 1 2 DC H5 4.880 3.420 6.340 4.727 3.948 5.460 . 0 0 "[ . 1 ]" 3
5 1 2 DC H6 1 3 DT M7 3.610 2.530 4.690 2.841 2.598 3.103 . 0 0 "[ . 1 ]" 3
6 1 2 DC H5 1 3 DT M7 3.770 2.640 4.900 3.305 3.104 3.559 . 0 0 "[ . 1 ]" 3
7 1 2 DC H6 1 3 DT H6 4.930 3.450 6.410 5.142 5.008 5.312 . 0 0 "[ . 1 ]" 3
8 1 3 DT H6 1 4 DT M7 3.500 2.450 4.550 3.131 2.814 3.565 . 0 0 "[ . 1 ]" 3
9 1 3 DT H6 1 4 DT H6 4.330 3.030 5.630 5.313 4.996 5.576 . 0 0 "[ . 1 ]" 3
10 1 4 DT H6 1 5 DC H6 4.050 2.830 5.270 4.761 4.474 5.270 . 0 0 "[ . 1 ]" 3
11 1 4 DT M7 1 5 DC H5 4.210 2.950 5.470 3.724 3.231 4.494 . 0 0 "[ . 1 ]" 3
12 1 12 DC H1' 1 12 DC H6 4.390 3.070 5.710 3.631 3.296 3.677 . 0 0 "[ . 1 ]" 3
13 1 1 DT H1' 1 1 DT H6 3.190 2.230 4.150 3.727 3.724 3.730 . 0 0 "[ . 1 ]" 3
14 1 1 DT H1' 1 1 DT M7 5.720 4.000 7.440 5.164 5.160 5.168 . 0 0 "[ . 1 ]" 3
15 1 2 DC H1' 1 2 DC H6 3.270 2.290 4.250 3.766 3.748 3.776 . 0 0 "[ . 1 ]" 3
16 1 2 DC H1' 1 2 DC H5 5.190 3.630 6.750 5.434 5.414 5.443 . 0 0 "[ . 1 ]" 3
17 1 3 DT H1' 1 3 DT H6 3.310 2.320 4.300 3.735 3.731 3.739 . 0 0 "[ . 1 ]" 3
18 1 5 DC H1' 1 5 DC H6 4.040 2.830 5.250 3.746 3.731 3.758 . 0 0 "[ . 1 ]" 3
19 1 5 DC H1' 1 5 DC H5 4.170 2.920 5.420 5.433 5.423 5.438 0.018 5 0 "[ . 1 ]" 3
20 1 12 DC Q2' 1 12 DC H6 2.860 2.210 3.720 2.040 1.857 2.146 0.353 11 0 "[ . 1 ]" 3
21 1 12 DC H3' 1 12 DC H6 4.200 2.940 5.460 3.649 3.555 4.077 . 0 0 "[ . 1 ]" 3
22 1 13 DT Q2' 1 13 DT M7 4.950 3.460 6.440 3.547 3.510 3.598 . 0 0 "[ . 1 ]" 3
23 1 13 DT H3' 1 13 DT M7 5.980 4.190 7.770 4.646 4.634 4.664 . 0 0 "[ . 1 ]" 3
24 1 14 DT Q2' 1 14 DT H6 . . 2.540 2.697 2.182 3.009 0.469 3 0 "[ . 1 ]" 3
25 1 14 DT H3' 1 14 DT M7 6.150 4.310 7.990 5.374 5.053 5.559 . 0 0 "[ . 1 ]" 3
26 1 14 DT Q2' 1 14 DT M7 6.740 4.720 8.760 4.050 3.693 4.253 1.027 6 10 "[*- **+**** *]" 3
27 1 1 DT H2' 1 1 DT H6 2.260 . 2.940 2.161 2.152 2.175 . 0 0 "[ . 1 ]" 3
28 1 1 DT H2'' 1 1 DT H6 2.820 . 3.670 3.752 3.747 3.758 0.088 12 0 "[ . 1 ]" 3
29 1 1 DT H2' 1 1 DT M7 5.710 4.000 7.420 3.803 3.770 3.863 0.230 10 0 "[ . 1 ]" 3
30 1 1 DT H4' 1 1 DT M7 6.820 4.770 8.870 6.003 5.984 6.023 . 0 0 "[ . 1 ]" 3
31 1 1 DT H2'' 1 1 DT M7 5.000 5.000 55.000 5.170 5.148 5.192 . 0 0 "[ . 1 ]" 3
32 1 2 DC H2' 1 2 DC H6 2.720 . 3.540 2.947 2.873 3.055 . 0 0 "[ . 1 ]" 3
33 1 2 DC H2'' 1 2 DC H6 3.490 2.440 4.540 4.214 4.175 4.268 . 0 0 "[ . 1 ]" 3
34 1 2 DC H3' 1 2 DC H6 4.660 3.260 6.060 3.012 2.977 3.075 0.283 6 0 "[ . 1 ]" 3
35 1 2 DC H2'' 1 2 DC H5 5.050 3.540 6.560 6.155 6.101 6.211 . 0 0 "[ . 1 ]" 3
36 1 3 DT H2' 1 3 DT H6 2.360 . 3.070 2.289 2.239 2.347 . 0 0 "[ . 1 ]" 3
37 1 3 DT H2'' 1 3 DT H6 3.160 2.210 4.110 3.851 3.813 3.890 . 0 0 "[ . 1 ]" 3
38 1 3 DT H2' 1 3 DT M7 5.310 3.720 6.900 3.872 3.827 3.939 . 0 0 "[ . 1 ]" 3
39 1 3 DT H2'' 1 3 DT M7 6.060 4.240 7.880 5.252 5.205 5.308 . 0 0 "[ . 1 ]" 3
40 1 3 DT H3' 1 3 DT M7 6.500 4.550 8.450 5.179 5.108 5.229 . 0 0 "[ . 1 ]" 3
41 1 4 DT H2' 1 4 DT H6 2.750 . 3.580 2.344 2.187 2.482 . 0 0 "[ . 1 ]" 3
42 1 4 DT H2'' 1 4 DT H6 3.230 2.260 4.200 3.893 3.784 3.983 . 0 0 "[ . 1 ]" 3
43 1 5 DC H3' 1 5 DC H6 3.730 2.610 4.850 2.546 2.502 2.596 0.108 8 0 "[ . 1 ]" 3
44 1 5 DC H2' 1 5 DC H6 3.760 2.630 4.890 2.653 2.561 2.818 0.069 3 0 "[ . 1 ]" 3
45 1 5 DC H2'' 1 5 DC H6 4.310 3.020 5.600 4.001 3.974 4.081 . 0 0 "[ . 1 ]" 3
46 1 5 DC H2'' 1 5 DC H5 5.500 3.850 7.150 5.991 5.929 6.091 . 0 0 "[ . 1 ]" 3
47 1 12 DC H3' 1 12 DC Q5' 2.330 2.030 3.030 2.182 2.085 2.759 . 0 0 "[ . 1 ]" 3
48 1 12 DC Q5' 1 12 DC H6 3.310 2.390 4.300 3.803 3.532 5.099 0.799 11 1 "[ . 1+ ]" 3
49 1 12 DC H1' 1 12 DC H4' 2.600 . 3.380 3.289 3.261 3.326 . 0 0 "[ . 1 ]" 3
50 1 12 DC Q2' 1 12 DC H4' 4.550 3.180 5.910 3.453 3.442 3.457 . 0 0 "[ . 1 ]" 3
51 1 1 DT H1' 1 1 DT H4' 2.620 . 3.410 3.350 3.338 3.358 . 0 0 "[ . 1 ]" 3
52 1 2 DC H1' 1 2 DC H4' 2.540 . 3.300 3.233 3.210 3.252 . 0 0 "[ . 1 ]" 3
53 1 3 DT H1' 1 3 DT H4' 3.050 2.140 3.960 3.334 3.313 3.367 . 0 0 "[ . 1 ]" 3
54 1 11 DC H1' 1 12 DC H6 3.400 2.400 4.400 5.415 4.479 7.054 2.654 11 9 "[**- * ** *+*]" 3
55 1 11 DC H2' 1 12 DC H6 3.500 2.250 4.750 4.215 3.956 4.730 . 0 0 "[ . 1 ]" 3
56 1 11 DC H2'' 1 12 DC H6 3.000 2.100 3.900 3.320 2.861 4.891 0.991 11 1 "[ . 1+ ]" 3
57 1 12 DC Q2' 1 13 DT H6 2.540 . 3.300 2.791 2.621 2.998 . 0 0 "[ . 1 ]" 3
58 1 12 DC H3' 1 13 DT M7 3.700 2.590 4.810 2.573 1.942 4.297 0.648 4 5 "[ * +.* -1 *]" 3
59 1 12 DC Q2' 1 13 DT M7 3.820 2.670 4.970 2.701 2.248 3.411 0.422 6 0 "[ . 1 ]" 3
60 1 12 DC H3' 1 13 DT H6 3.970 2.780 5.160 3.449 2.484 4.549 0.296 9 0 "[ . 1 ]" 3
61 1 13 DT H3' 1 14 DT M7 3.670 2.570 4.770 5.331 3.636 6.701 1.931 9 5 "[- *. +1**]" 3
62 1 13 DT Q2' 1 14 DT M7 3.260 2.670 4.240 3.663 2.828 4.840 0.600 6 1 "[ .+ 1 ]" 3
63 1 1 DT H2'' 1 2 DC H6 2.670 . 3.470 2.491 2.172 2.922 . 0 0 "[ . 1 ]" 3
64 1 1 DT M7 1 2 DC H1' 6.000 6.000 56.000 8.348 8.099 8.634 . 0 0 "[ . 1 ]" 3
65 1 1 DT H2' 1 2 DC H5 3.450 2.410 4.490 3.602 3.087 4.154 . 0 0 "[ . 1 ]" 3
66 1 2 DC H3' 1 3 DT H6 4.180 2.930 5.430 4.263 4.110 4.428 . 0 0 "[ . 1 ]" 3
67 1 2 DC H1' 1 3 DT M7 5.040 3.530 6.550 3.926 3.667 4.151 . 0 0 "[ . 1 ]" 3
68 1 3 DT H2' 1 4 DT H6 2.600 . 3.380 3.420 3.270 3.489 0.109 6 0 "[ . 1 ]" 3
69 1 3 DT M7 1 4 DT H1' 5.000 5.000 55.000 8.004 7.486 8.726 . 0 0 "[ . 1 ]" 3
70 1 3 DT H2' 1 4 DT M7 3.450 2.410 4.490 2.118 1.949 2.384 0.461 12 0 "[ . 1 ]" 3
71 1 3 DT H1' 1 4 DT H6 3.600 2.520 4.680 3.588 3.206 3.944 . 0 0 "[ . 1 ]" 3
72 1 4 DT H3' 1 5 DC H6 3.810 2.670 4.950 3.819 3.143 4.400 . 0 0 "[ . 1 ]" 3
73 1 4 DT H1' 1 5 DC H6 3.860 2.700 5.020 4.594 3.883 5.056 0.036 3 0 "[ . 1 ]" 3
74 1 4 DT H2' 1 5 DC H5 3.580 2.510 4.650 2.552 2.452 2.847 0.058 2 0 "[ . 1 ]" 3
75 1 4 DT H2'' 1 5 DC H5 3.870 2.710 5.030 3.622 3.247 3.813 . 0 0 "[ . 1 ]" 3
76 1 5 DC H2' 1 6 DC H6 3.200 2.250 4.150 3.094 2.600 3.523 . 0 0 "[ . 1 ]" 3
77 1 5 DC H2'' 1 6 DC H6 3.600 2.500 4.700 3.477 2.906 4.709 0.009 11 0 "[ . 1 ]" 3
78 1 4 DT H2' 1 5 DC H1' 4.250 2.970 5.530 5.563 5.074 5.675 0.145 6 0 "[ . 1 ]" 3
79 1 13 DT H3 1 14 DT H3 4.050 2.430 6.480 8.937 5.045 12.500 6.020 6 10 "[- ***+* ****]" 3
80 1 13 DT H3 1 14 DT M7 5.890 3.534 9.424 6.167 2.113 9.258 1.421 1 1 "[+ . 1 ]" 3
81 1 1 DT H3 1 2 DC Q4 3.930 2.496 6.288 3.402 2.782 3.857 . 0 0 "[ . 1 ]" 3
82 1 3 DT H3 1 4 DT H3 3.980 2.388 6.368 4.024 3.448 5.365 . 0 0 "[ . 1 ]" 3
83 1 4 DT H3 1 13 DT H3 5.180 3.108 8.288 23.785 22.441 27.108 18.820 11 12 [******-***+*] 3
84 1 4 DT H3 1 5 DC Q4 4.140 2.598 6.624 3.940 2.927 5.241 . 0 0 "[ . 1 ]" 3
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