NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
535660 |
2lo5   |
18199 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2lo5
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 117
_Distance_constraint_stats_list.Viol_count 301
_Distance_constraint_stats_list.Viol_total 369.589
_Distance_constraint_stats_list.Viol_max 0.220
_Distance_constraint_stats_list.Viol_rms 0.0317
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0097
_Distance_constraint_stats_list.Viol_average_violations_only 0.0682
_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 0.485 0.035 3 0 "[ . 1 . ]"
1 2 DG 1.831 0.154 8 0 "[ . 1 . ]"
1 3 DC 0.203 0.032 7 0 "[ . 1 . ]"
1 4 DC 0.991 0.083 14 0 "[ . 1 . ]"
1 5 DG 9.385 0.220 17 0 "[ . 1 . ]"
1 6 DC 7.022 0.220 17 0 "[ . 1 . ]"
1 7 DA 2.018 0.155 18 0 "[ . 1 . ]"
1 8 DG 5.765 0.196 6 0 "[ . 1 . ]"
1 9 DT 1.395 0.196 6 0 "[ . 1 . ]"
1 10 DG 1.021 0.095 17 0 "[ . 1 . ]"
1 11 DC 1.252 0.095 17 0 "[ . 1 . ]"
1 12 DC 0.260 0.028 17 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 . . 3.510 3.414 3.224 3.538 0.028 13 0 "[ . 1 . ]" 1
2 1 1 DG H1' 1 1 DG H2' . . 3.450 3.027 2.830 3.067 . 0 0 "[ . 1 . ]" 1
3 1 1 DG H2'' 1 1 DG H8 . . 5.180 4.400 2.731 4.961 . 0 0 "[ . 1 . ]" 1
4 1 1 DG H1' 1 1 DG H4' . . 3.590 3.218 2.419 3.605 0.015 1 0 "[ . 1 . ]" 1
5 1 1 DG H1' 1 2 DG H8 . . 4.890 4.515 3.292 4.925 0.035 3 0 "[ . 1 . ]" 1
6 1 1 DG H21 1 12 DC O2 . . 2.000 2.012 1.982 2.028 0.028 17 0 "[ . 1 . ]" 1
7 1 2 DG H1' 1 2 DG H8 . . 4.900 3.791 3.668 3.843 . 0 0 "[ . 1 . ]" 1
8 1 2 DG H1' 1 2 DG H2' . . 6.000 3.049 3.002 3.065 . 0 0 "[ . 1 . ]" 1
9 1 2 DG H1' 1 2 DG H2'' . . 3.810 2.408 2.360 2.436 . 0 0 "[ . 1 . ]" 1
10 1 2 DG H2'' 1 2 DG H8 . . 4.680 3.635 3.334 4.722 0.042 6 0 "[ . 1 . ]" 1
11 1 2 DG H1' 1 2 DG H3' . 2.790 5.580 3.800 3.756 3.842 . 0 0 "[ . 1 . ]" 1
12 1 2 DG H3' 1 2 DG H8 . 2.070 4.140 4.162 3.467 4.294 0.154 8 0 "[ . 1 . ]" 1
13 1 2 DG H1' 1 3 DC H6 . 2.340 4.680 4.080 2.930 4.709 0.029 6 0 "[ . 1 . ]" 1
14 1 2 DG H2' 1 3 DC H6 . 2.080 4.390 3.362 2.196 3.941 . 0 0 "[ . 1 . ]" 1
15 1 2 DG H2'' 1 3 DC H5 . . 4.860 3.699 3.234 4.341 . 0 0 "[ . 1 . ]" 1
16 1 2 DG H2'' 1 3 DC H6 . 2.080 4.170 2.441 2.103 2.756 . 0 0 "[ . 1 . ]" 1
17 1 2 DG H3' 1 3 DC H6 . 2.870 5.730 4.678 3.763 5.182 . 0 0 "[ . 1 . ]" 1
18 1 2 DG H8 1 3 DC H5 . 2.550 5.100 3.658 2.748 4.662 . 0 0 "[ . 1 . ]" 1
19 1 2 DG H21 1 11 DC O2 . . 2.000 1.984 1.792 2.040 0.040 3 0 "[ . 1 . ]" 1
20 1 3 DC H1' 1 3 DC H6 . 3.500 4.950 3.705 3.696 3.712 . 0 0 "[ . 1 . ]" 1
21 1 3 DC H1' 1 3 DC H2' . . 4.460 3.041 2.986 3.068 . 0 0 "[ . 1 . ]" 1
22 1 3 DC H2' 1 3 DC H6 . . 3.840 2.160 1.979 2.532 . 0 0 "[ . 1 . ]" 1
23 1 3 DC H2'' 1 3 DC H6 . . 4.340 3.626 3.350 3.931 . 0 0 "[ . 1 . ]" 1
24 1 3 DC H1' 1 3 DC H3' . 2.100 4.190 3.777 3.751 3.800 . 0 0 "[ . 1 . ]" 1
25 1 3 DC H3' 1 3 DC H6 . 2.540 5.080 3.734 2.954 4.116 . 0 0 "[ . 1 . ]" 1
26 1 3 DC H5 1 3 DC H6 . . 3.500 2.470 2.467 2.471 . 0 0 "[ . 1 . ]" 1
27 1 3 DC H1' 1 4 DC H6 . 3.370 6.730 4.852 3.991 5.532 . 0 0 "[ . 1 . ]" 1
28 1 3 DC H2' 1 4 DC H5 . . 4.720 3.588 2.408 4.160 . 0 0 "[ . 1 . ]" 1
29 1 3 DC H2' 1 4 DC H6 . . 4.100 3.791 2.887 4.123 0.023 6 0 "[ . 1 . ]" 1
30 1 3 DC H2'' 1 4 DC H6 . . 3.230 2.762 2.154 3.262 0.032 7 0 "[ . 1 . ]" 1
31 1 4 DC H1' 1 4 DC H6 . 2.700 5.410 3.682 3.668 3.695 . 0 0 "[ . 1 . ]" 1
32 1 4 DC H2' 1 4 DC H2'' . . 3.260 1.785 1.783 1.786 . 0 0 "[ . 1 . ]" 1
33 1 4 DC H2' 1 4 DC H5 . . 4.790 4.312 4.278 4.337 . 0 0 "[ . 1 . ]" 1
34 1 4 DC H2' 1 4 DC H6 . . 3.560 1.923 1.862 1.975 . 0 0 "[ . 1 . ]" 1
35 1 4 DC H2'' 1 4 DC H6 . . 4.010 3.266 3.189 3.388 . 0 0 "[ . 1 . ]" 1
36 1 4 DC H5 1 4 DC H6 . . 3.660 2.469 2.468 2.470 . 0 0 "[ . 1 . ]" 1
37 1 4 DC H1' 1 5 DG H8 . 3.000 5.000 5.046 5.015 5.083 0.083 14 0 "[ . 1 . ]" 1
38 1 4 DC H2' 1 5 DG H8 . . 4.730 3.917 3.509 4.383 . 0 0 "[ . 1 . ]" 1
39 1 4 DC H2'' 1 5 DG H8 . . 3.890 2.803 2.675 2.992 . 0 0 "[ . 1 . ]" 1
40 1 5 DG H1' 1 5 DG H8 . . 4.310 3.842 3.835 3.846 . 0 0 "[ . 1 . ]" 1
41 1 5 DG H1' 1 5 DG H2' . . 4.210 3.025 3.020 3.029 . 0 0 "[ . 1 . ]" 1
42 1 5 DG H2' 1 5 DG H8 . . 3.400 2.349 2.258 2.432 . 0 0 "[ . 1 . ]" 1
43 1 5 DG H1' 1 5 DG H2'' . . 3.980 2.373 2.369 2.377 . 0 0 "[ . 1 . ]" 1
44 1 5 DG H2'' 1 5 DG H8 . . 3.770 3.892 3.817 3.962 0.192 9 0 "[ . 1 . ]" 1
45 1 5 DG H1' 1 5 DG H3' . 2.390 4.790 3.798 3.794 3.804 . 0 0 "[ . 1 . ]" 1
46 1 5 DG H2' 1 5 DG H3' . . 3.750 2.276 2.274 2.277 . 0 0 "[ . 1 . ]" 1
47 1 5 DG H2'' 1 5 DG H3' . . 3.810 2.911 2.904 2.918 . 0 0 "[ . 1 . ]" 1
48 1 5 DG H3' 1 5 DG H8 . . 3.530 3.604 3.553 3.644 0.114 5 0 "[ . 1 . ]" 1
49 1 5 DG H1' 1 6 DC H5 . . 3.850 3.944 3.925 3.972 0.122 9 0 "[ . 1 . ]" 1
50 1 5 DG H1' 1 6 DC H6 . 2.120 4.230 2.987 2.849 3.382 . 0 0 "[ . 1 . ]" 1
51 1 5 DG H2' 1 6 DC H5 . 2.490 5.390 3.529 3.222 3.739 . 0 0 "[ . 1 . ]" 1
52 1 5 DG H2' 1 6 DC H6 . 2.200 4.520 2.933 2.897 2.996 . 0 0 "[ . 1 . ]" 1
53 1 5 DG H2'' 1 6 DC H5 . 2.490 4.990 3.801 3.599 3.906 . 0 0 "[ . 1 . ]" 1
54 1 5 DG H2'' 1 6 DC H6 . 2.200 4.400 2.015 1.980 2.118 0.220 17 0 "[ . 1 . ]" 1
55 1 5 DG H8 1 6 DC H5 . 2.480 4.960 3.574 3.273 3.809 . 0 0 "[ . 1 . ]" 1
56 1 5 DG H8 1 6 DC H6 . . 5.000 4.409 4.330 4.493 . 0 0 "[ . 1 . ]" 1
57 1 6 DC H1' 1 6 DC H6 . . 3.710 3.675 3.662 3.682 . 0 0 "[ . 1 . ]" 1
58 1 6 DC H1' 1 6 DC H2' . . 3.940 3.061 3.046 3.069 . 0 0 "[ . 1 . ]" 1
59 1 6 DC H2' 1 6 DC H2'' . . 3.060 1.785 1.783 1.786 . 0 0 "[ . 1 . ]" 1
60 1 6 DC H2' 1 6 DC H5 . . 5.150 4.747 4.721 4.802 . 0 0 "[ . 1 . ]" 1
61 1 6 DC H2' 1 6 DC H6 . . 3.620 2.816 2.776 2.903 . 0 0 "[ . 1 . ]" 1
62 1 6 DC H1' 1 6 DC H2'' . . 3.140 2.426 2.396 2.446 . 0 0 "[ . 1 . ]" 1
63 1 6 DC H2'' 1 6 DC H6 . . 4.060 4.141 4.117 4.229 0.169 6 0 "[ . 1 . ]" 1
64 1 6 DC H2' 1 6 DC H3' . . 3.600 2.373 2.351 2.394 . 0 0 "[ . 1 . ]" 1
65 1 6 DC H2'' 1 6 DC H3' . . 3.360 2.631 2.601 2.663 . 0 0 "[ . 1 . ]" 1
66 1 6 DC H3' 1 6 DC H6 . 2.590 5.170 4.506 4.463 4.581 . 0 0 "[ . 1 . ]" 1
67 1 6 DC H5 1 6 DC H6 . . 3.610 2.469 2.467 2.471 . 0 0 "[ . 1 . ]" 1
68 1 6 DC H1' 1 7 DA H8 . . 3.070 3.076 3.063 3.100 0.030 6 0 "[ . 1 . ]" 1
69 1 6 DC H2'' 1 7 DA H8 . . 5.430 5.368 5.125 5.482 0.052 10 0 "[ . 1 . ]" 1
70 1 6 DC H6 1 7 DA H2' . . 6.260 5.674 5.170 6.336 0.076 8 0 "[ . 1 . ]" 1
71 1 7 DA H1' 1 7 DA H8 . . 4.200 3.463 3.096 3.739 . 0 0 "[ . 1 . ]" 1
72 1 7 DA H1' 1 7 DA H2' . . 3.620 3.059 3.021 3.070 . 0 0 "[ . 1 . ]" 1
73 1 7 DA H2' 1 7 DA H8 . . 3.830 2.330 1.967 2.879 . 0 0 "[ . 1 . ]" 1
74 1 7 DA H1' 1 7 DA H2'' . . 4.030 2.425 2.369 2.448 . 0 0 "[ . 1 . ]" 1
75 1 7 DA H2'' 1 7 DA H8 . . 4.320 2.862 2.596 3.133 . 0 0 "[ . 1 . ]" 1
76 1 7 DA H1' 1 7 DA H3' . 2.980 5.960 3.794 3.753 3.915 . 0 0 "[ . 1 . ]" 1
77 1 7 DA H1' 1 8 DG H8 . 3.000 5.000 5.082 5.014 5.155 0.155 18 0 "[ . 1 . ]" 1
78 1 8 DG H1' 1 8 DG H8 . . 3.790 3.809 3.765 3.847 0.057 4 0 "[ . 1 . ]" 1
79 1 8 DG H1' 1 8 DG H2' . . 3.560 2.785 2.754 2.829 . 0 0 "[ . 1 . ]" 1
80 1 8 DG H2' 1 8 DG H8 . . 3.330 2.620 2.276 3.161 . 0 0 "[ . 1 . ]" 1
81 1 8 DG H2'' 1 8 DG H8 . . 6.000 3.957 3.778 4.193 . 0 0 "[ . 1 . ]" 1
82 1 8 DG H1' 1 8 DG H3' . 2.770 5.550 3.836 3.815 3.863 . 0 0 "[ . 1 . ]" 1
83 1 8 DG H2' 1 8 DG H3' . . 3.460 2.351 2.340 2.356 . 0 0 "[ . 1 . ]" 1
84 1 8 DG H3' 1 8 DG H8 . 2.170 4.340 2.035 1.976 2.154 0.194 18 0 "[ . 1 . ]" 1
85 1 8 DG H1' 1 8 DG H4' . . 4.200 3.639 3.537 3.703 . 0 0 "[ . 1 . ]" 1
86 1 8 DG H2' 1 8 DG H4' . . 3.940 3.929 3.917 3.947 0.007 7 0 "[ . 1 . ]" 1
87 1 8 DG H2' 1 9 DT H6 . 4.000 4.450 4.528 4.465 4.646 0.196 6 0 "[ . 1 . ]" 1
88 1 9 DT H1' 1 9 DT H6 . . 4.260 3.684 3.680 3.691 . 0 0 "[ . 1 . ]" 1
89 1 9 DT H1' 1 9 DT H2' . . 4.490 3.043 3.033 3.059 . 0 0 "[ . 1 . ]" 1
90 1 9 DT H2' 1 9 DT H6 . . 3.920 2.021 1.999 2.103 . 0 0 "[ . 1 . ]" 1
91 1 9 DT H1' 1 9 DT H2'' . . 3.960 2.393 2.380 2.418 . 0 0 "[ . 1 . ]" 1
92 1 9 DT H2'' 1 9 DT H6 . . 5.090 3.547 3.505 3.597 . 0 0 "[ . 1 . ]" 1
93 1 9 DT H3' 1 9 DT H6 . 2.310 4.630 3.995 3.919 4.132 . 0 0 "[ . 1 . ]" 1
94 1 10 DG H1' 1 10 DG H8 . 3.250 6.500 3.846 3.844 3.848 . 0 0 "[ . 1 . ]" 1
95 1 10 DG H2' 1 10 DG H8 . 2.010 4.020 2.733 2.390 3.183 . 0 0 "[ . 1 . ]" 1
96 1 10 DG H2'' 1 10 DG H8 . 2.010 6.000 4.070 3.945 4.178 . 0 0 "[ . 1 . ]" 1
97 1 10 DG H1' 1 11 DC H6 . 2.780 5.560 4.479 3.838 5.501 . 0 0 "[ . 1 . ]" 1
98 1 10 DG H2' 1 11 DC H3' . . 5.000 5.057 5.008 5.095 0.095 17 0 "[ . 1 . ]" 1
99 1 10 DG H2' 1 11 DC H5 . . 5.410 3.464 3.073 4.369 . 0 0 "[ . 1 . ]" 1
100 1 10 DG H2' 1 11 DC H6 . . 3.790 2.313 2.086 2.938 . 0 0 "[ . 1 . ]" 1
101 1 11 DC H1' 1 11 DC H6 . 2.440 4.890 3.714 3.708 3.718 . 0 0 "[ . 1 . ]" 1
102 1 11 DC H1' 1 11 DC H2' . . 6.020 3.066 3.056 3.070 . 0 0 "[ . 1 . ]" 1
103 1 11 DC H2' 1 11 DC H6 . . 3.320 2.176 2.096 2.266 . 0 0 "[ . 1 . ]" 1
104 1 11 DC H1' 1 11 DC H2'' . . 3.550 2.439 2.413 2.451 . 0 0 "[ . 1 . ]" 1
105 1 11 DC H2'' 1 11 DC H6 . . 5.000 3.583 3.469 3.712 . 0 0 "[ . 1 . ]" 1
106 1 11 DC H1' 1 11 DC H3' . 3.000 5.000 3.766 3.743 3.813 . 0 0 "[ . 1 . ]" 1
107 1 11 DC H3' 1 11 DC H6 . 2.610 5.230 4.180 4.151 4.230 . 0 0 "[ . 1 . ]" 1
108 1 11 DC H5 1 11 DC H6 . . 3.680 2.469 2.468 2.470 . 0 0 "[ . 1 . ]" 1
109 1 11 DC H1' 1 12 DC H6 . 2.970 5.930 4.084 3.572 4.566 . 0 0 "[ . 1 . ]" 1
110 1 11 DC H2' 1 12 DC H5 . . 5.130 3.495 3.159 3.940 . 0 0 "[ . 1 . ]" 1
111 1 11 DC H2'' 1 12 DC H6 . . 4.550 2.374 1.998 2.729 . 0 0 "[ . 1 . ]" 1
112 1 11 DC H6 1 12 DC H5 . 2.500 5.000 4.366 3.425 5.005 0.005 2 0 "[ . 1 . ]" 1
113 1 12 DC H1' 1 12 DC H6 . 2.580 5.160 3.698 3.694 3.700 . 0 0 "[ . 1 . ]" 1
114 1 12 DC H2'' 1 12 DC H6 . . 3.590 3.386 3.337 3.421 . 0 0 "[ . 1 . ]" 1
115 1 12 DC H2'' 1 12 DC H3' . . 4.140 2.662 2.641 2.694 . 0 0 "[ . 1 . ]" 1
116 1 12 DC H3' 1 12 DC H6 . 2.190 4.380 4.123 4.114 4.132 . 0 0 "[ . 1 . ]" 1
117 1 12 DC H5 1 12 DC H6 . . 3.550 2.469 2.468 2.471 . 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 14
_Distance_constraint_stats_list.Viol_count 18
_Distance_constraint_stats_list.Viol_total 15.259
_Distance_constraint_stats_list.Viol_max 0.099
_Distance_constraint_stats_list.Viol_rms 0.0138
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0034
_Distance_constraint_stats_list.Viol_average_violations_only 0.0471
_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 0.000 0.000 . 0 "[ . 1 . ]"
1 7 DA 0.000 0.000 . 0 "[ . 1 . ]"
1 8 DG 0.848 0.099 6 0 "[ . 1 . ]"
1 9 DT 0.848 0.099 6 0 "[ . 1 . ]"
1 10 DG 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 H6 1 7 DA Q2' . 2.240 . 5.447 4.942 6.071 . 0 0 "[ . 1 . ]" 2
2 1 8 DG H8 1 9 DT M7 . 4.500 . 5.081 4.654 5.731 . 0 0 "[ . 1 . ]" 2
3 1 9 DT H6 1 10 DG H1' . 6.000 . 9.511 9.155 10.059 . 0 0 "[ . 1 . ]" 2
4 1 7 DA H2 1 9 DT H6 . 5.000 . 12.212 11.155 13.270 . 0 0 "[ . 1 . ]" 2
5 1 9 DT H6 1 10 DG H2' . 6.000 . 8.577 7.774 9.631 . 0 0 "[ . 1 . ]" 2
6 1 8 DG H2'' 1 9 DT H6 . 6.000 . 5.954 5.901 6.005 0.099 6 0 "[ . 1 . ]" 2
7 1 9 DT H6 1 10 DG H2'' . 6.000 . 9.990 9.443 10.611 . 0 0 "[ . 1 . ]" 2
8 1 9 DT H6 1 10 DG H3' . 4.000 . 8.802 7.549 9.643 . 0 0 "[ . 1 . ]" 2
9 1 8 DG H4' 1 9 DT H6 . 6.000 . 7.923 7.481 8.175 . 0 0 "[ . 1 . ]" 2
10 1 9 DT H6 1 10 DG H4' . 6.000 . 9.227 8.567 10.181 . 0 0 "[ . 1 . ]" 2
11 1 8 DG H5' 1 9 DT H6 . 6.000 . 7.689 7.018 8.303 . 0 0 "[ . 1 . ]" 2
12 1 8 DG H8 1 9 DT H1' . 5.000 . 5.844 4.984 7.028 0.016 15 0 "[ . 1 . ]" 2
13 1 8 DG H8 1 9 DT H6 . 4.000 . 5.173 4.520 5.964 . 0 0 "[ . 1 . ]" 2
14 1 9 DT H6 1 10 DG H8 . 4.000 . 6.074 5.541 6.504 . 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 32
_Distance_constraint_stats_list.Viol_count 204
_Distance_constraint_stats_list.Viol_total 110.767
_Distance_constraint_stats_list.Viol_max 0.156
_Distance_constraint_stats_list.Viol_rms 0.0238
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0107
_Distance_constraint_stats_list.Viol_average_violations_only 0.0302
_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 0.458 0.068 15 0 "[ . 1 . ]"
1 2 DG 0.708 0.068 15 0 "[ . 1 . ]"
1 3 DC 0.428 0.048 15 0 "[ . 1 . ]"
1 4 DC 2.586 0.141 10 0 "[ . 1 . ]"
1 5 DG 2.049 0.156 10 0 "[ . 1 . ]"
1 7 DA 2.049 0.156 10 0 "[ . 1 . ]"
1 8 DG 2.783 0.141 10 0 "[ . 1 . ]"
1 10 DG 0.768 0.048 15 0 "[ . 1 . ]"
1 11 DC 0.292 0.043 17 0 "[ . 1 . ]"
1 12 DC 0.185 0.024 1 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 2 DG N1 . . 4.000 3.877 3.198 4.068 0.068 15 0 "[ . 1 . ]" 3
2 1 1 DG H1 1 12 DC N3 . . 2.000 1.944 1.894 2.015 0.015 3 0 "[ . 1 . ]" 3
3 1 1 DG N1 1 12 DC N3 . 2.700 3.000 2.905 2.886 3.003 0.003 6 0 "[ . 1 . ]" 3
4 1 1 DG N2 1 12 DC O2 . 2.700 3.000 2.935 2.803 3.011 0.011 8 0 "[ . 1 . ]" 3
5 1 1 DG O6 1 12 DC H41 . . 2.000 1.994 1.827 2.024 0.024 1 0 "[ . 1 . ]" 3
6 1 1 DG O6 1 12 DC N4 . 2.700 3.000 2.895 2.783 3.012 0.012 13 0 "[ . 1 . ]" 3
7 1 2 DG H1 1 10 DG N1 . . 4.000 3.968 3.593 4.020 0.020 4 0 "[ . 1 . ]" 3
8 1 2 DG C1' 1 11 DC C1' . 10.600 10.900 10.669 10.557 10.817 0.043 17 0 "[ . 1 . ]" 3
9 1 2 DG H1 1 11 DC N3 . . 2.000 1.914 1.888 1.965 . 0 0 "[ . 1 . ]" 3
10 1 2 DG N1 1 11 DC N3 . 2.700 3.000 2.893 2.878 2.916 . 0 0 "[ . 1 . ]" 3
11 1 2 DG N2 1 11 DC O2 . 2.700 3.000 2.919 2.796 3.004 0.004 1 0 "[ . 1 . ]" 3
12 1 2 DG O6 1 11 DC H41 . . 2.000 1.980 1.808 2.027 0.027 8 0 "[ . 1 . ]" 3
13 1 2 DG O6 1 11 DC N4 . 2.700 3.000 2.926 2.787 3.017 0.017 11 0 "[ . 1 . ]" 3
14 1 3 DC C1' 1 10 DG C1' . 10.600 10.900 10.730 10.596 10.867 0.004 9 0 "[ . 1 . ]" 3
15 1 3 DC H41 1 10 DG O6 . . 2.000 1.956 1.830 2.024 0.024 15 0 "[ . 1 . ]" 3
16 1 3 DC N3 1 10 DG H1 . . 2.000 1.967 1.897 2.014 0.014 18 0 "[ . 1 . ]" 3
17 1 3 DC N3 1 10 DG N1 . 2.700 3.000 2.910 2.882 2.970 . 0 0 "[ . 1 . ]" 3
18 1 3 DC N4 1 10 DG O6 . 2.700 3.000 2.866 2.748 2.974 . 0 0 "[ . 1 . ]" 3
19 1 3 DC O2 1 10 DG H21 . . 2.000 2.005 1.829 2.048 0.048 15 0 "[ . 1 . ]" 3
20 1 3 DC O2 1 10 DG N2 . 2.700 3.000 2.977 2.802 3.022 0.022 6 0 "[ . 1 . ]" 3
21 1 4 DC N3 1 5 DG N1 . . 5.000 3.951 3.390 4.568 . 0 0 "[ . 1 . ]" 3
22 1 4 DC C1' 1 8 DG C1' . 10.600 10.900 10.614 10.532 10.743 0.068 1 0 "[ . 1 . ]" 3
23 1 4 DC H41 1 8 DG O6 . . 2.000 2.050 2.012 2.141 0.141 10 0 "[ . 1 . ]" 3
24 1 4 DC N3 1 8 DG H1 . . 2.000 1.955 1.839 2.049 0.049 14 0 "[ . 1 . ]" 3
25 1 4 DC N3 1 8 DG N1 . 2.700 3.000 2.910 2.813 2.986 . 0 0 "[ . 1 . ]" 3
26 1 4 DC N4 1 8 DG O6 . 2.700 3.000 2.914 2.811 3.006 0.006 6 0 "[ . 1 . ]" 3
27 1 4 DC O2 1 8 DG H21 . . 2.000 2.056 2.008 2.115 0.115 10 0 "[ . 1 . ]" 3
28 1 4 DC O2 1 8 DG N2 . 2.700 3.000 2.971 2.899 3.058 0.058 10 0 "[ . 1 . ]" 3
29 1 5 DG C1' 1 7 DA C1' . 7.000 9.000 7.528 7.297 7.849 . 0 0 "[ . 1 . ]" 3
30 1 5 DG N2 1 7 DA N7 . 2.500 3.000 3.084 3.022 3.156 0.156 10 0 "[ . 1 . ]" 3
31 1 5 DG N3 1 7 DA N6 . 2.500 3.000 2.979 2.874 3.086 0.086 2 0 "[ . 1 . ]" 3
32 1 8 DG N1 1 10 DG H1 . . 4.000 3.960 3.633 4.032 0.032 4 0 "[ . 1 . ]" 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 2
_Distance_constraint_stats_list.Viol_count 7
_Distance_constraint_stats_list.Viol_total 1.105
_Distance_constraint_stats_list.Viol_max 0.015
_Distance_constraint_stats_list.Viol_rms 0.0041
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0017
_Distance_constraint_stats_list.Viol_average_violations_only 0.0088
_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 0.061 0.015 14 0 "[ . 1 . ]"
1 5 DG 0.000 0.000 . 0 "[ . 1 . ]"
1 7 DA 0.000 0.000 . 0 "[ . 1 . ]"
1 12 DC 0.061 0.015 14 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 C1' 1 12 DC C1' . 10.600 . 10.687 10.585 10.904 0.015 14 0 "[ . 1 . ]" 4
2 1 5 DG N1 1 7 DA C2 . 7.000 . 8.092 7.951 8.197 . 0 0 "[ . 1 . ]" 4
stop_
save_
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