NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
382383 |
1jhi   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1jhi
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 240
_Distance_constraint_stats_list.Viol_count 771
_Distance_constraint_stats_list.Viol_total 1841.531
_Distance_constraint_stats_list.Viol_max 1.348
_Distance_constraint_stats_list.Viol_rms 0.1591
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0767
_Distance_constraint_stats_list.Viol_average_violations_only 0.2388
_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 DA 9.391 0.520 6 1 "[ .+ 1]"
1 2 DC 12.029 0.377 6 0 "[ . 1]"
1 3 DC 17.200 0.546 7 2 "[ .-+ 1]"
1 4 DG 25.542 0.751 9 10 [*****-**+*]
1 5 DG 18.273 0.702 8 10 [*******+-*]
1 6 DT 12.761 0.702 8 7 "[ ** * *+-*]"
2 1 DA 6.447 0.383 6 0 "[ . 1]"
2 2 DC 16.615 0.491 10 0 "[ . 1]"
2 3 DC 20.887 0.855 7 9 "[* ****+***]"
2 4 DG 22.930 0.855 7 6 "[* -*+ **]"
2 5 DG 9.149 0.494 8 0 "[ . 1]"
2 6 DT 20.911 1.348 2 10 [-+********]
3 1 HEH 41.196 0.640 10 10 [*********+]
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 H4' 2.820 2.620 3.520 3.123 2.559 3.494 0.061 7 0 "[ . 1]" 1
2 1 1 DA H2' 1 1 DA H8 2.500 2.300 3.200 2.390 2.238 2.480 0.062 8 0 "[ . 1]" 1
3 1 1 DA H1' 1 1 DA H2'' 2.370 2.170 3.070 2.414 2.360 2.457 . 0 0 "[ . 1]" 1
4 1 1 DA H2'' 1 1 DA H8 3.370 3.170 4.070 3.775 3.637 3.897 . 0 0 "[ . 1]" 1
5 1 1 DA H2' 1 1 DA H3' 3.010 2.810 3.710 2.369 2.290 2.425 0.520 6 1 "[ .+ 1]" 1
6 1 1 DA H1' 1 1 DA H8 3.100 2.900 3.800 3.911 3.883 3.933 0.133 4 0 "[ . 1]" 1
7 1 1 DA H4' 1 1 DA H8 4.870 4.670 5.570 4.949 4.833 5.203 . 0 0 "[ . 1]" 1
8 1 1 DA H1' 1 1 DA H2' 3.080 2.880 3.780 3.039 3.009 3.052 . 0 0 "[ . 1]" 1
9 1 1 DA H2' 1 1 DA H4' 3.470 3.270 4.170 3.861 3.834 3.910 . 0 0 "[ . 1]" 1
10 1 1 DA H2'' 1 1 DA H4' 3.290 3.090 3.990 3.989 3.752 4.126 0.136 3 0 "[ . 1]" 1
11 1 1 DA H1' 1 2 DC H5 4.110 3.910 4.810 4.806 4.509 5.102 0.292 1 0 "[ . 1]" 1
12 1 1 DA H2' 1 2 DC H5 3.870 3.670 4.570 3.750 3.636 4.029 0.034 4 0 "[ . 1]" 1
13 1 1 DA H2'' 1 2 DC H5 3.140 2.940 3.840 3.762 3.569 3.841 0.001 5 0 "[ . 1]" 1
14 1 1 DA H8 1 2 DC H5 3.400 3.200 4.100 3.727 3.453 3.933 . 0 0 "[ . 1]" 1
15 1 1 DA H1' 1 2 DC H6 3.000 2.800 3.700 3.468 2.937 3.774 0.074 2 0 "[ . 1]" 1
16 1 1 DA H2' 1 2 DC H6 2.940 2.740 3.640 3.489 3.313 3.729 0.089 7 0 "[ . 1]" 1
17 1 1 DA H2'' 1 2 DC H6 2.740 2.540 3.440 2.367 2.215 2.452 0.325 1 0 "[ . 1]" 1
18 1 1 DA H8 1 2 DC H6 3.890 3.690 4.590 4.602 4.506 4.723 0.133 4 0 "[ . 1]" 1
19 1 1 DA H1' 1 2 DC H1' 4.010 3.810 4.710 4.518 4.133 4.827 0.117 10 0 "[ . 1]" 1
20 1 2 DC H1' 1 2 DC H4' 2.400 2.200 3.100 2.656 2.508 2.813 . 0 0 "[ . 1]" 1
21 1 2 DC H1' 1 2 DC H2' 2.910 2.710 3.610 3.056 3.045 3.063 . 0 0 "[ . 1]" 1
22 1 2 DC H2' 1 2 DC H4' 2.860 2.660 3.560 3.824 3.798 3.854 0.294 8 0 "[ . 1]" 1
23 1 2 DC H2' 1 2 DC H6 2.350 2.150 3.050 2.351 2.123 2.533 0.027 4 0 "[ . 1]" 1
24 1 2 DC H1' 1 2 DC H2'' 2.200 . 2.900 2.481 2.419 2.511 . 0 0 "[ . 1]" 1
25 1 2 DC H2'' 1 2 DC H4' 3.070 2.870 3.770 3.854 3.733 3.962 0.192 3 0 "[ . 1]" 1
26 1 2 DC H2'' 1 2 DC H6 2.810 2.610 3.510 3.718 3.458 3.887 0.377 6 0 "[ . 1]" 1
27 1 2 DC H1' 1 2 DC H3' 3.680 3.480 4.380 3.774 3.738 3.800 . 0 0 "[ . 1]" 1
28 1 2 DC H2' 1 2 DC H3' 2.350 2.150 3.050 2.329 2.291 2.354 . 0 0 "[ . 1]" 1
29 1 2 DC H3' 1 2 DC H4' 2.360 2.160 3.060 2.941 2.907 2.979 . 0 0 "[ . 1]" 1
30 1 2 DC H3' 1 2 DC H6 3.390 3.190 4.090 4.153 4.060 4.311 0.221 7 0 "[ . 1]" 1
31 1 2 DC H4' 1 2 DC H6 4.470 4.270 5.170 4.553 4.450 4.710 . 0 0 "[ . 1]" 1
32 1 2 DC H1' 1 2 DC H6 3.390 3.190 4.090 3.671 3.650 3.703 . 0 0 "[ . 1]" 1
33 1 2 DC H1' 1 3 DC H5 4.320 4.120 5.020 4.454 4.217 4.675 . 0 0 "[ . 1]" 1
34 1 2 DC H2' 1 3 DC H5 3.070 2.870 3.770 3.740 3.423 4.006 0.236 4 0 "[ . 1]" 1
35 1 2 DC H5 1 3 DC H5 3.810 3.610 4.510 3.528 3.411 3.674 0.199 10 0 "[ . 1]" 1
36 1 2 DC H6 1 3 DC H5 3.090 2.890 3.790 3.584 3.502 3.725 . 0 0 "[ . 1]" 1
37 1 2 DC H2'' 1 3 DC H5 3.520 3.320 4.220 3.785 3.566 3.985 . 0 0 "[ . 1]" 1
38 1 2 DC H1' 1 3 DC H6 3.020 2.820 3.720 3.721 3.496 4.038 0.318 7 0 "[ . 1]" 1
39 1 2 DC H2' 1 3 DC H6 2.900 2.700 3.600 3.418 2.923 3.832 0.232 4 0 "[ . 1]" 1
40 1 3 DC H1' 1 3 DC H4' 2.940 2.740 3.640 2.703 2.457 2.796 0.283 8 0 "[ . 1]" 1
41 1 3 DC H1' 1 3 DC H3' 3.340 3.140 4.040 3.911 3.860 3.937 . 0 0 "[ . 1]" 1
42 1 3 DC H3' 1 3 DC H4' 2.890 2.690 3.590 3.047 3.028 3.056 . 0 0 "[ . 1]" 1
43 1 3 DC H3' 1 3 DC H6 3.010 2.810 3.710 2.872 2.656 3.190 0.154 7 0 "[ . 1]" 1
44 1 3 DC Q2' 1 3 DC H3' 3.200 2.500 3.900 2.213 2.190 2.248 0.310 1 0 "[ . 1]" 1
45 1 3 DC H1' 1 3 DC H6 2.960 2.760 3.660 3.639 3.627 3.659 . 0 0 "[ . 1]" 1
46 1 3 DC H4' 1 3 DC H6 3.710 3.510 4.410 4.320 4.254 4.429 0.019 8 0 "[ . 1]" 1
47 1 3 DC Q5' 1 3 DC H6 4.270 4.070 4.970 3.881 3.674 4.052 0.396 1 0 "[ . 1]" 1
48 1 3 DC H1' 1 3 DC Q2' 2.850 2.650 3.550 2.233 2.211 2.252 0.439 10 0 "[ . 1]" 1
49 1 3 DC Q2' 1 3 DC H4' 3.620 3.420 4.320 3.013 2.874 3.132 0.546 7 2 "[ .-+ 1]" 1
50 1 3 DC Q2' 1 3 DC H5 3.760 3.560 4.460 4.233 4.164 4.346 . 0 0 "[ . 1]" 1
51 1 3 DC Q2' 1 3 DC H6 2.540 2.340 3.240 2.494 2.344 2.629 . 0 0 "[ . 1]" 1
52 1 3 DC H5 3 1 HEH H3 4.250 4.050 4.950 4.560 4.226 4.776 . 0 0 "[ . 1]" 1
53 1 3 DC H1' 3 1 HEH H5F 3.430 3.230 4.130 4.081 3.482 4.500 0.370 8 0 "[ . 1]" 1
54 1 4 DG H1' 1 4 DG H8 3.300 3.000 4.000 3.883 3.864 3.898 . 0 0 "[ . 1]" 1
55 1 4 DG H4' 1 4 DG H8 4.300 4.000 5.000 4.922 4.875 5.011 0.011 5 0 "[ . 1]" 1
56 1 4 DG Q2' 1 4 DG H8 2.800 2.500 3.500 2.505 2.413 2.639 0.087 5 0 "[ . 1]" 1
57 1 4 DG H1' 1 4 DG Q2' 3.040 2.840 3.740 2.325 2.263 2.376 0.577 8 6 "[** *.- +*1]" 1
58 1 4 DG Q2' 1 4 DG H4' 3.550 3.350 4.250 3.328 3.181 3.427 0.169 9 0 "[ . 1]" 1
59 1 4 DG H3' 1 4 DG H4' 3.120 2.920 3.820 2.970 2.913 3.015 0.007 7 0 "[ . 1]" 1
60 1 4 DG Q2' 1 4 DG H3' 3.110 2.910 3.810 2.197 2.159 2.259 0.751 9 10 [******-*+*] 1
61 1 4 DG H1' 1 4 DG H4' 2.730 2.530 3.430 2.551 2.412 2.649 0.118 4 0 "[ . 1]" 1
62 1 4 DG H1 3 1 HEH H3 4.500 4.000 5.000 4.825 4.724 4.922 . 0 0 "[ . 1]" 1
63 1 4 DG H1 3 1 HEH H16 4.500 4.000 5.000 4.978 4.839 5.171 0.171 7 0 "[ . 1]" 1
64 1 4 DG H1 3 1 HEH H6 4.500 4.000 5.000 5.122 5.001 5.257 0.257 4 0 "[ . 1]" 1
65 1 4 DG H8 3 1 HEH H17 2.300 . 3.000 2.836 2.667 2.956 . 0 0 "[ . 1]" 1
66 1 4 DG H8 3 1 HEH H16 3.800 3.500 4.500 5.089 5.023 5.140 0.640 10 10 [********-+] 1
67 1 4 DG H8 3 1 HEH H18 2.800 2.500 3.500 3.848 3.835 3.865 0.365 7 0 "[ . 1]" 1
68 1 4 DG H1' 3 1 HEH HF6' 3.750 3.550 4.750 4.771 4.559 4.986 0.236 10 0 "[ . 1]" 1
69 1 4 DG H4' 3 1 HEH H5F 3.250 3.050 3.950 3.263 3.143 3.432 . 0 0 "[ . 1]" 1
70 1 4 DG H4' 3 1 HEH HF5' 4.210 4.010 5.210 4.209 4.004 4.406 0.006 4 0 "[ . 1]" 1
71 1 4 DG H4' 3 1 HEH HF6' 3.670 3.470 4.670 4.682 4.514 4.901 0.231 8 0 "[ . 1]" 1
72 1 5 DG H5'' 3 1 HEH HF6' 3.100 2.900 3.800 3.235 2.748 3.740 0.152 5 0 "[ . 1]" 1
73 1 5 DG H1' 1 5 DG H3' 3.930 3.730 4.630 3.985 3.921 4.049 . 0 0 "[ . 1]" 1
74 1 5 DG H3' 1 5 DG H8 3.730 3.530 4.430 4.104 3.814 4.330 . 0 0 "[ . 1]" 1
75 1 5 DG Q2' 1 5 DG H3' 3.010 2.810 3.710 2.222 2.192 2.246 0.618 4 10 [***+***-**] 1
76 1 5 DG H1' 1 5 DG H8 3.580 3.380 4.280 3.895 3.860 3.917 . 0 0 "[ . 1]" 1
77 1 5 DG H5' 1 5 DG H8 3.330 3.130 4.030 3.503 3.359 3.727 . 0 0 "[ . 1]" 1
78 1 5 DG H1' 1 5 DG Q2' 2.470 2.270 3.170 2.320 2.284 2.363 . 0 0 "[ . 1]" 1
79 1 5 DG Q2' 1 5 DG H8 2.970 2.770 3.670 2.417 2.285 2.576 0.485 9 0 "[ . 1]" 1
80 1 5 DG H5'' 1 5 DG H8 3.370 3.170 4.070 4.384 4.164 4.526 0.456 3 0 "[ . 1]" 1
81 1 5 DG H1' 1 6 DT H6 3.150 2.950 3.850 3.251 2.938 3.688 0.012 4 0 "[ . 1]" 1
82 1 5 DG H8 1 6 DT H6 4.750 4.550 5.450 5.374 5.133 5.549 0.099 8 0 "[ . 1]" 1
83 1 5 DG Q2' 1 6 DT H6 3.230 3.030 3.930 2.493 2.328 2.712 0.702 8 7 "[ ** * *+-*]" 1
84 1 6 DT H1' 1 6 DT H3' 3.330 3.130 4.030 3.889 3.868 3.923 . 0 0 "[ . 1]" 1
85 1 6 DT H3' 1 6 DT H4' 3.480 3.280 4.180 3.069 3.054 3.077 0.226 4 0 "[ . 1]" 1
86 1 6 DT H3' 1 6 DT H5'' 2.870 2.670 3.570 3.267 3.098 3.386 . 0 0 "[ . 1]" 1
87 1 6 DT Q2' 1 6 DT H3' 2.620 2.420 3.320 2.186 2.165 2.241 0.255 9 0 "[ . 1]" 1
88 1 6 DT H1' 1 6 DT H6 3.030 2.830 3.730 3.636 3.622 3.654 . 0 0 "[ . 1]" 1
89 1 6 DT H4' 1 6 DT H6 3.360 3.160 4.060 4.173 4.091 4.287 0.227 7 0 "[ . 1]" 1
90 1 6 DT H5'' 1 6 DT H6 3.700 3.500 4.400 4.537 4.434 4.677 0.277 7 0 "[ . 1]" 1
91 1 6 DT H1' 1 6 DT Q2' 2.430 2.230 3.130 2.223 2.209 2.245 0.021 4 0 "[ . 1]" 1
92 1 6 DT Q2' 1 6 DT H4' 2.940 2.740 3.640 3.015 2.882 3.126 . 0 0 "[ . 1]" 1
93 1 6 DT Q2' 1 6 DT H6 2.670 2.470 3.370 2.899 2.670 3.132 . 0 0 "[ . 1]" 1
94 1 6 DT H1' 1 6 DT H4' 2.680 2.480 3.380 2.873 2.788 2.953 . 0 0 "[ . 1]" 1
95 1 6 DT H3' 1 6 DT H5' 2.950 2.750 3.650 3.609 3.557 3.677 0.027 7 0 "[ . 1]" 1
96 1 6 DT H3' 1 6 DT H6 2.930 2.730 3.630 2.817 2.607 3.017 0.123 1 0 "[ . 1]" 1
97 2 1 DA H1' 2 1 DA H2' 2.890 2.690 3.590 2.997 2.961 3.023 . 0 0 "[ . 1]" 1
98 2 1 DA H2' 2 1 DA H8 2.530 2.330 3.230 2.292 2.180 2.410 0.150 6 0 "[ . 1]" 1
99 2 1 DA H1' 2 1 DA H2'' 2.440 2.240 3.140 2.344 2.291 2.395 . 0 0 "[ . 1]" 1
100 2 1 DA H2'' 2 1 DA H8 3.190 2.990 3.890 3.765 3.476 3.944 0.054 10 0 "[ . 1]" 1
101 2 1 DA H1' 2 1 DA H8 3.120 2.920 3.820 3.897 3.791 3.938 0.118 10 0 "[ . 1]" 1
102 2 1 DA H4' 2 1 DA H8 4.460 4.260 5.160 4.806 4.622 5.154 . 0 0 "[ . 1]" 1
103 2 1 DA H1' 2 1 DA H4' 3.380 3.180 4.080 3.659 3.443 3.813 . 0 0 "[ . 1]" 1
104 2 1 DA H2' 2 1 DA H4' 3.480 3.280 4.180 3.902 3.808 3.980 . 0 0 "[ . 1]" 1
105 2 1 DA H2'' 2 1 DA H4' 3.290 3.090 3.990 4.103 4.031 4.177 0.187 6 0 "[ . 1]" 1
106 2 1 DA H1' 2 2 DC H5 3.880 3.680 4.580 4.534 3.735 4.914 0.334 10 0 "[ . 1]" 1
107 2 1 DA H2' 2 2 DC H5 3.080 2.880 3.780 3.656 3.087 4.103 0.323 6 0 "[ . 1]" 1
108 2 1 DA H2'' 2 2 DC H5 3.530 3.330 4.230 3.849 3.452 4.175 . 0 0 "[ . 1]" 1
109 2 1 DA H8 2 2 DC H5 3.680 3.480 4.380 3.728 3.386 4.124 0.094 1 0 "[ . 1]" 1
110 2 1 DA H1' 2 2 DC H1' 3.850 3.650 4.550 4.273 3.973 4.589 0.039 5 0 "[ . 1]" 1
111 2 1 DA H1' 2 2 DC H6 3.150 2.950 3.850 3.364 2.866 3.959 0.109 10 0 "[ . 1]" 1
112 2 1 DA H2' 2 2 DC H6 3.050 2.850 3.750 3.474 3.127 4.133 0.383 6 0 "[ . 1]" 1
113 2 1 DA H2'' 2 2 DC H6 2.820 2.620 3.520 2.521 2.322 2.871 0.298 8 0 "[ . 1]" 1
114 2 1 DA H8 2 2 DC H6 4.190 3.990 4.890 4.689 4.323 4.884 . 0 0 "[ . 1]" 1
115 2 2 DC H1' 2 2 DC H2' 2.950 2.750 3.650 3.056 3.045 3.076 . 0 0 "[ . 1]" 1
116 2 2 DC H2' 2 2 DC H4' 4.480 4.280 5.180 3.846 3.828 3.883 0.452 9 0 "[ . 1]" 1
117 2 2 DC H2' 2 2 DC H5 3.350 3.150 4.050 4.299 4.221 4.393 0.343 7 0 "[ . 1]" 1
118 2 2 DC H2' 2 2 DC H6 2.440 2.240 3.140 2.190 2.083 2.292 0.157 6 0 "[ . 1]" 1
119 2 2 DC H1' 2 2 DC H2'' 2.310 2.110 3.010 2.409 2.344 2.499 . 0 0 "[ . 1]" 1
120 2 2 DC H2'' 2 2 DC H4' 3.310 3.110 4.010 3.744 3.441 4.147 0.137 6 0 "[ . 1]" 1
121 2 2 DC H2'' 2 2 DC H6 2.720 2.520 3.420 3.613 3.514 3.724 0.304 7 0 "[ . 1]" 1
122 2 2 DC H2' 2 2 DC H3' 2.800 2.100 3.500 2.274 2.237 2.330 . 0 0 "[ . 1]" 1
123 2 2 DC H3' 2 2 DC H4' 3.380 2.680 4.080 2.940 2.770 3.033 . 0 0 "[ . 1]" 1
124 2 2 DC H3' 2 2 DC H6 3.730 3.530 4.430 3.747 3.536 3.943 . 0 0 "[ . 1]" 1
125 2 2 DC H1' 2 2 DC H6 3.230 3.030 3.930 3.666 3.648 3.686 . 0 0 "[ . 1]" 1
126 2 2 DC H1' 2 2 DC H4' 2.670 2.470 3.370 2.817 2.486 3.485 0.115 6 0 "[ . 1]" 1
127 2 2 DC H1' 2 2 DC Q5' 3.870 3.670 4.570 4.061 3.839 4.203 . 0 0 "[ . 1]" 1
128 2 2 DC H5 2 3 DC H5 3.700 3.500 4.170 3.711 3.539 3.937 . 0 0 "[ . 1]" 1
129 2 3 DC H6 3 1 HEH H6 3.860 3.660 4.560 4.061 3.871 4.174 . 0 0 "[ . 1]" 1
130 2 3 DC H1' 3 1 HEH H6 2.830 2.630 3.530 3.455 3.260 3.569 0.039 4 0 "[ . 1]" 1
131 2 3 DC H1' 3 1 HEH HE6' 4.350 4.150 5.050 5.113 4.899 5.267 0.217 3 0 "[ . 1]" 1
132 2 3 DC H5 3 1 HEH H6 3.840 3.640 4.540 5.002 4.797 5.162 0.622 1 4 "[+ **. - 1]" 1
133 2 2 DC H2' 2 3 DC H6 3.070 2.870 3.770 3.104 2.812 3.505 0.058 2 0 "[ . 1]" 1
134 2 2 DC H6 2 3 DC H6 3.440 3.240 4.140 4.409 4.257 4.631 0.491 10 0 "[ . 1]" 1
135 2 2 DC H1' 2 3 DC H5 4.380 4.180 5.080 4.722 4.307 5.187 0.107 3 0 "[ . 1]" 1
136 2 2 DC H2' 2 3 DC H5 3.170 2.970 3.870 3.333 3.009 3.511 . 0 0 "[ . 1]" 1
137 2 2 DC H2'' 2 3 DC H5 3.260 3.060 3.960 3.634 3.377 3.908 . 0 0 "[ . 1]" 1
138 2 2 DC H6 2 3 DC H5 3.390 3.190 4.090 3.638 3.475 3.780 . 0 0 "[ . 1]" 1
139 2 3 DC H1' 2 3 DC H3' 3.230 3.030 3.930 3.897 3.871 3.921 . 0 0 "[ . 1]" 1
140 2 3 DC H3' 2 3 DC H4' 2.340 2.140 3.040 2.986 2.909 3.031 . 0 0 "[ . 1]" 1
141 2 3 DC H3' 2 3 DC H6 3.400 3.200 4.100 3.669 3.406 3.900 . 0 0 "[ . 1]" 1
142 2 3 DC Q2' 2 3 DC H3' 2.500 2.300 3.200 2.158 2.143 2.184 0.157 5 0 "[ . 1]" 1
143 2 3 DC Q5' 2 3 DC H6 3.550 3.350 4.250 3.793 3.549 4.036 . 0 0 "[ . 1]" 1
144 2 3 DC H1' 2 3 DC H6 3.300 3.100 4.000 3.631 3.613 3.646 . 0 0 "[ . 1]" 1
145 2 3 DC H1' 2 3 DC H4' 2.850 2.650 3.550 2.785 2.618 2.967 0.032 3 0 "[ . 1]" 1
146 2 3 DC H1' 2 3 DC Q2' 3.030 2.830 3.730 2.335 2.313 2.357 0.517 5 4 "[ +*- *]" 1
147 2 3 DC Q2' 2 3 DC H4' 3.530 3.330 4.230 3.356 3.286 3.458 0.044 3 0 "[ . 1]" 1
148 2 3 DC Q2' 2 3 DC H5 3.790 3.590 4.490 4.286 4.161 4.395 . 0 0 "[ . 1]" 1
149 2 3 DC Q2' 2 3 DC H6 2.560 2.360 3.260 2.424 2.262 2.580 0.098 1 0 "[ . 1]" 1
150 2 3 DC H3' 2 4 DG H8 3.890 3.690 4.590 4.271 3.991 4.483 . 0 0 "[ . 1]" 1
151 2 3 DC Q2' 2 4 DG H8 4.090 3.890 4.790 3.329 3.035 3.604 0.855 7 6 "[* -*+ **]" 1
152 2 4 DG H1' 2 4 DG H2' 2.600 2.400 3.300 3.035 3.026 3.045 . 0 0 "[ . 1]" 1
153 2 4 DG H2' 2 4 DG H4' 3.180 2.980 3.880 3.842 3.816 3.881 0.001 8 0 "[ . 1]" 1
154 2 4 DG H2' 2 4 DG H8 2.270 2.070 2.970 2.388 2.327 2.474 . 0 0 "[ . 1]" 1
155 2 4 DG H1' 2 4 DG H2'' 2.210 2.010 2.910 2.435 2.402 2.474 . 0 0 "[ . 1]" 1
156 2 4 DG H2'' 2 4 DG H8 3.020 2.820 3.720 3.825 3.762 3.912 0.192 5 0 "[ . 1]" 1
157 2 4 DG H1' 2 4 DG H3' 3.200 3.000 3.900 3.926 3.890 3.985 0.085 8 0 "[ . 1]" 1
158 2 4 DG H2' 2 4 DG H3' 2.530 2.330 3.230 2.300 2.232 2.341 0.098 8 0 "[ . 1]" 1
159 2 4 DG H2'' 2 4 DG H3' 2.250 2.050 2.950 2.769 2.744 2.809 . 0 0 "[ . 1]" 1
160 2 4 DG H3' 2 4 DG H8 3.180 2.980 3.880 4.178 3.852 4.292 0.412 2 0 "[ . 1]" 1
161 2 4 DG H3' 2 4 DG Q5' 2.740 2.540 3.440 2.237 2.174 2.339 0.366 10 0 "[ . 1]" 1
162 2 4 DG H4' 2 4 DG Q5' 2.720 2.520 3.420 2.190 2.157 2.227 0.363 5 0 "[ . 1]" 1
163 2 4 DG H4' 2 4 DG H8 3.620 3.420 4.320 4.787 4.726 4.882 0.562 1 1 "[+ . 1]" 1
164 2 4 DG H1' 2 4 DG H8 3.970 3.770 4.670 3.904 3.890 3.918 . 0 0 "[ . 1]" 1
165 2 4 DG Q5' 2 4 DG H8 3.720 3.520 4.420 3.767 3.459 4.016 0.061 3 0 "[ . 1]" 1
166 2 4 DG H1' 2 4 DG H4' 3.230 3.030 3.930 3.268 3.141 3.427 . 0 0 "[ . 1]" 1
167 2 4 DG H2'' 2 4 DG H4' 3.770 3.570 4.470 4.019 3.890 4.089 . 0 0 "[ . 1]" 1
168 2 4 DG H1 3 1 HEH H6 4.500 4.000 5.000 4.812 4.515 4.943 . 0 0 "[ . 1]" 1
169 2 4 DG H4' 3 1 HEH HE2' 2.770 2.570 3.470 3.357 2.872 3.849 0.379 5 0 "[ . 1]" 1
170 2 4 DG H4' 3 1 HEH HE4' 2.720 2.520 3.420 3.331 3.163 3.624 0.204 9 0 "[ . 1]" 1
171 2 4 DG H1' 3 1 HEH HE6' 2.970 2.770 3.670 3.017 2.847 3.206 . 0 0 "[ . 1]" 1
172 2 4 DG H1' 2 5 DG H8 2.850 2.650 3.550 3.273 3.037 3.555 0.005 5 0 "[ . 1]" 1
173 2 4 DG H2' 2 5 DG H8 2.770 2.570 3.470 3.350 3.100 3.578 0.108 1 0 "[ . 1]" 1
174 2 4 DG H2'' 2 5 DG H8 2.530 2.330 3.230 2.309 2.209 2.556 0.121 6 0 "[ . 1]" 1
175 2 4 DG H8 2 5 DG H8 4.170 3.970 4.870 4.565 4.341 4.759 . 0 0 "[ . 1]" 1
176 2 5 DG H1' 2 5 DG H2' 2.600 2.400 3.300 3.045 3.039 3.054 . 0 0 "[ . 1]" 1
177 2 5 DG H2' 2 5 DG H4' 3.230 3.030 3.930 3.854 3.812 3.877 . 0 0 "[ . 1]" 1
178 2 5 DG H2' 2 5 DG H8 2.250 2.050 2.950 2.527 2.420 2.606 . 0 0 "[ . 1]" 1
179 2 5 DG H1' 2 5 DG H3' 3.190 2.990 3.890 3.845 3.795 3.882 . 0 0 "[ . 1]" 1
180 2 5 DG H1' 2 5 DG H2'' 2.300 2.100 3.000 2.449 2.422 2.512 . 0 0 "[ . 1]" 1
181 2 5 DG H2'' 2 5 DG H8 3.790 3.590 4.490 3.894 3.779 3.988 . 0 0 "[ . 1]" 1
182 2 5 DG H2' 2 5 DG H3' 2.440 2.240 3.140 2.328 2.279 2.356 . 0 0 "[ . 1]" 1
183 2 5 DG H2'' 2 5 DG H3' 2.580 2.380 3.280 2.782 2.760 2.823 . 0 0 "[ . 1]" 1
184 2 5 DG H3' 2 5 DG H4' 2.990 2.790 3.690 2.902 2.855 2.956 . 0 0 "[ . 1]" 1
185 2 5 DG H3' 2 5 DG H8 3.560 3.360 4.260 4.417 4.210 4.556 0.296 8 0 "[ . 1]" 1
186 2 5 DG H1' 2 5 DG H8 3.230 3.030 3.930 3.906 3.898 3.917 . 0 0 "[ . 1]" 1
187 2 5 DG H2'' 2 5 DG H4' 3.770 3.570 4.470 3.949 3.827 4.026 . 0 0 "[ . 1]" 1
188 2 5 DG H1' 2 5 DG H4' 2.850 2.650 3.550 2.952 2.816 3.112 . 0 0 "[ . 1]" 1
189 2 5 DG H1' 2 5 DG H5' 3.920 3.720 4.620 4.568 4.482 4.622 0.002 1 0 "[ . 1]" 1
190 2 5 DG H1' 2 5 DG H5'' 4.020 3.820 4.720 4.912 4.870 4.970 0.250 1 0 "[ . 1]" 1
191 2 5 DG H5' 3 1 HEH H9 4.840 4.640 5.540 5.453 5.024 5.952 0.412 5 0 "[ . 1]" 1
192 2 5 DG H4' 3 1 HEH HE6' 4.750 4.550 5.450 5.346 5.108 5.704 0.254 7 0 "[ . 1]" 1
193 2 5 DG H1' 2 6 DT H6 2.890 2.690 3.590 3.686 3.424 3.830 0.240 10 0 "[ . 1]" 1
194 2 5 DG H2' 2 6 DT H6 2.820 2.620 3.520 3.611 3.334 4.014 0.494 8 0 "[ . 1]" 1
195 2 5 DG H2'' 2 6 DT H6 2.540 2.340 3.240 2.442 2.189 2.628 0.151 6 0 "[ . 1]" 1
196 2 5 DG H3' 2 6 DT H6 4.370 4.170 5.070 5.175 4.945 5.373 0.303 8 0 "[ . 1]" 1
197 2 6 DT H1' 2 6 DT H6 3.350 3.150 4.050 3.643 3.620 3.682 . 0 0 "[ . 1]" 1
198 2 6 DT H4' 2 6 DT H6 3.340 3.140 4.040 4.320 4.266 4.391 0.351 9 0 "[ . 1]" 1
199 2 6 DT Q5' 2 6 DT H6 3.670 3.470 4.370 3.497 2.974 3.753 0.496 2 0 "[ . 1]" 1
200 2 6 DT H1' 2 6 DT H4' 2.600 2.400 3.300 2.808 2.606 3.177 . 0 0 "[ . 1]" 1
201 2 6 DT H3' 2 6 DT Q5' 2.700 2.690 3.400 2.989 2.821 3.096 . 0 0 "[ . 1]" 1
202 2 6 DT H1' 2 6 DT Q2' 2.300 2.100 3.000 2.295 2.250 2.333 . 0 0 "[ . 1]" 1
203 2 6 DT Q2' 2 6 DT Q5' 5.170 4.970 5.870 3.889 3.622 4.035 1.348 2 10 [-+********] 1
204 2 6 DT Q2' 2 6 DT H6 2.710 2.510 3.410 2.504 2.226 2.821 0.284 2 0 "[ . 1]" 1
205 2 6 DT H1' 2 6 DT H3' 3.530 3.330 4.230 3.899 3.876 3.937 . 0 0 "[ . 1]" 1
206 2 6 DT H3' 2 6 DT H4' 2.950 2.750 3.650 3.016 2.921 3.073 . 0 0 "[ . 1]" 1
207 2 6 DT H3' 2 6 DT H6 2.920 2.720 3.620 3.498 3.197 3.847 0.227 6 0 "[ . 1]" 1
208 2 6 DT Q2' 2 6 DT H3' 2.480 2.280 3.180 2.157 2.131 2.189 0.149 7 0 "[ . 1]" 1
209 3 1 HEH H16 3 1 HEH H3 2.310 2.110 3.010 2.232 2.170 2.297 . 0 0 "[ . 1]" 1
210 3 1 HEH HF2' 3 1 HEH HF6' 3.670 3.470 4.370 3.667 3.601 3.725 . 0 0 "[ . 1]" 1
211 3 1 HEH H9 3 1 HEH HF2' 2.120 . 2.820 2.307 2.245 2.431 . 0 0 "[ . 1]" 1
212 3 1 HEH HE3' 3 1 HEH HE4' 3.190 2.990 3.890 3.016 2.999 3.041 . 0 0 "[ . 1]" 1
213 3 1 HEH H9 3 1 HEH HE3' 3.990 3.790 4.690 4.324 4.123 4.402 . 0 0 "[ . 1]" 1
214 3 1 HEH HF2' 3 1 HEH HF3' 2.270 2.070 2.970 2.451 2.360 2.508 . 0 0 "[ . 1]" 1
215 3 1 HEH H9 3 1 HEH HF3' 3.920 3.720 4.620 4.682 4.616 4.779 0.159 8 0 "[ . 1]" 1
216 3 1 HEH H16 3 1 HEH H17 2.820 2.620 3.520 3.114 3.090 3.125 . 0 0 "[ . 1]" 1
217 3 1 HEH H17 3 1 HEH H3 3.900 3.700 4.600 4.924 4.884 4.974 0.374 7 0 "[ . 1]" 1
218 3 1 HEH H16 3 1 HEH H18 2.130 . 2.830 2.457 2.378 2.577 . 0 0 "[ . 1]" 1
219 3 1 HEH H17 3 1 HEH H18 2.730 2.530 3.430 3.069 3.055 3.085 . 0 0 "[ . 1]" 1
220 3 1 HEH H18 3 1 HEH H3 3.270 3.070 3.970 4.490 4.355 4.608 0.638 2 8 "[*+**** * -]" 1
221 3 1 HEH HE4' 3 1 HEH HE5' 3.030 2.830 3.730 2.504 2.496 2.526 0.334 4 0 "[ . 1]" 1
222 3 1 HEH HF3' 3 1 HEH HF5' 3.830 3.630 4.530 3.723 3.661 3.797 . 0 0 "[ . 1]" 1
223 3 1 HEH HF5' 3 1 HEH HF6' 2.220 2.020 2.920 2.298 2.227 2.337 . 0 0 "[ . 1]" 1
224 3 1 HEH H9 3 1 HEH HF5' 4.240 4.040 4.940 4.642 4.608 4.733 . 0 0 "[ . 1]" 1
225 3 1 HEH H5E 3 1 HEH H9 3.670 3.470 4.370 3.274 3.099 3.324 0.371 7 0 "[ . 1]" 1
226 3 1 HEH H5F 3 1 HEH HF6' 2.320 2.120 3.020 2.479 2.443 2.508 . 0 0 "[ . 1]" 1
227 3 1 HEH H5F 3 1 HEH H9 4.040 3.840 4.740 4.664 4.616 4.702 . 0 0 "[ . 1]" 1
228 3 1 HEH H9 3 1 HEH HE6' 3.280 3.080 3.980 3.522 3.493 3.549 . 0 0 "[ . 1]" 1
229 3 1 HEH H9 3 1 HEH HF6' 3.180 2.980 3.880 3.173 3.035 3.244 . 0 0 "[ . 1]" 1
230 3 1 HEH HE2' 3 1 HEH HE6' 2.290 2.090 2.990 2.348 2.284 2.421 . 0 0 "[ . 1]" 1
231 3 1 HEH H9 3 1 HEH HE2' 4.750 4.550 5.450 4.217 4.165 4.273 0.385 8 0 "[ . 1]" 1
232 3 1 HEH HE3' 3 1 HEH HE6' 3.910 3.710 4.610 3.873 3.836 3.947 . 0 0 "[ . 1]" 1
233 3 1 HEH HE4' 3 1 HEH HE6' 2.310 2.110 3.010 2.189 2.116 2.273 . 0 0 "[ . 1]" 1
234 3 1 HEH HE3' 3 1 HEH HE5' 3.330 3.130 4.030 3.766 3.742 3.812 . 0 0 "[ . 1]" 1
235 3 1 HEH HE5' 3 1 HEH HE6' 2.620 2.420 3.320 2.567 2.529 2.582 . 0 0 "[ . 1]" 1
236 3 1 HEH H5E 3 1 HEH HE2' 3.450 3.250 4.150 3.963 3.928 3.993 . 0 0 "[ . 1]" 1
237 3 1 HEH H5E 3 1 HEH HE3' 2.990 2.790 3.690 2.580 2.544 2.649 0.246 3 0 "[ . 1]" 1
238 3 1 HEH H5E 3 1 HEH HE4' 2.630 2.430 3.330 3.023 3.013 3.038 . 0 0 "[ . 1]" 1
239 3 1 HEH H5E 3 1 HEH HE6' 2.320 2.120 3.020 3.069 3.054 3.076 0.056 8 0 "[ . 1]" 1
240 3 1 HEH H5F 3 1 HEH HF3' 4.370 4.170 5.070 4.313 4.297 4.326 . 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 32
_Distance_constraint_stats_list.Viol_count 148
_Distance_constraint_stats_list.Viol_total 21.330
_Distance_constraint_stats_list.Viol_max 0.085
_Distance_constraint_stats_list.Viol_rms 0.0120
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0067
_Distance_constraint_stats_list.Viol_average_violations_only 0.0144
_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 0.224 0.021 5 0 "[ . 1]"
1 2 DC 0.084 0.025 4 0 "[ . 1]"
1 3 DC 0.059 0.012 9 0 "[ . 1]"
1 4 DG 0.220 0.024 9 0 "[ . 1]"
1 5 DG 0.194 0.033 4 0 "[ . 1]"
1 6 DT 0.000 0.000 . 0 "[ . 1]"
2 1 DA 0.263 0.039 5 0 "[ . 1]"
2 2 DC 0.230 0.044 10 0 "[ . 1]"
2 3 DC 0.003 0.003 5 0 "[ . 1]"
2 4 DG 0.245 0.042 8 0 "[ . 1]"
2 5 DG 0.038 0.015 8 0 "[ . 1]"
2 6 DT 0.019 0.008 2 0 "[ . 1]"
3 1 HEH 0.555 0.085 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 DA H2' 1 1 DA H2'' 1.772 . 1.792 1.749 1.732 1.766 0.020 8 0 "[ . 1]" 2
2 1 1 DA H5' 1 1 DA H5'' 1.772 . 1.792 1.748 1.731 1.775 0.021 5 0 "[ . 1]" 2
3 1 2 DC H2' 1 2 DC H2'' 1.772 . 1.792 1.752 1.727 1.772 0.025 4 0 "[ . 1]" 2
4 1 2 DC H5' 1 2 DC H5'' 1.772 . 1.792 1.764 1.759 1.767 . 0 0 "[ . 1]" 2
5 1 3 DC H2' 1 3 DC H2'' 1.772 . 1.792 1.746 1.740 1.749 0.012 9 0 "[ . 1]" 2
6 1 3 DC H5' 1 3 DC H5'' 1.772 . 1.792 1.759 1.754 1.763 . 0 0 "[ . 1]" 2
7 1 4 DG H2' 1 4 DG H2'' 1.772 . 1.792 1.748 1.728 1.772 0.024 9 0 "[ . 1]" 2
8 1 4 DG H5' 1 4 DG H5'' 1.772 . 1.792 1.750 1.745 1.755 0.007 10 0 "[ . 1]" 2
9 1 5 DG H2' 1 5 DG H2'' 1.772 . 1.792 1.735 1.719 1.747 0.033 4 0 "[ . 1]" 2
10 1 5 DG H5' 1 5 DG H5'' 1.772 . 1.792 1.760 1.756 1.765 . 0 0 "[ . 1]" 2
11 1 6 DT H2' 1 6 DT H2'' 1.772 . 1.792 1.755 1.752 1.760 . 0 0 "[ . 1]" 2
12 1 6 DT H5' 1 6 DT H5'' 1.772 . 1.792 1.761 1.758 1.763 . 0 0 "[ . 1]" 2
13 2 1 DA H2' 2 1 DA H2'' 1.772 . 1.792 1.737 1.713 1.749 0.039 5 0 "[ . 1]" 2
14 2 1 DA H5' 2 1 DA H5'' 1.772 . 1.792 1.745 1.721 1.769 0.031 10 0 "[ . 1]" 2
15 2 2 DC H2' 2 2 DC H2'' 1.772 . 1.792 1.729 1.708 1.745 0.044 10 0 "[ . 1]" 2
16 2 2 DC H5' 2 2 DC H5'' 1.772 . 1.792 1.761 1.753 1.768 . 0 0 "[ . 1]" 2
17 2 3 DC H2' 2 3 DC H2'' 1.772 . 1.792 1.758 1.749 1.763 0.003 5 0 "[ . 1]" 2
18 2 3 DC H5' 2 3 DC H5'' 1.772 . 1.792 1.767 1.764 1.770 . 0 0 "[ . 1]" 2
19 2 4 DG H2' 2 4 DG H2'' 1.772 . 1.792 1.729 1.710 1.741 0.042 8 0 "[ . 1]" 2
20 2 4 DG H5' 2 4 DG H5'' 1.772 . 1.792 1.760 1.747 1.766 0.005 7 0 "[ . 1]" 2
21 2 5 DG H2' 2 5 DG H2'' 1.772 . 1.792 1.751 1.737 1.759 0.015 8 0 "[ . 1]" 2
22 2 5 DG H5' 2 5 DG H5'' 1.772 . 1.792 1.764 1.755 1.767 . 0 0 "[ . 1]" 2
23 2 6 DT H2' 2 6 DT H2'' 1.772 . 1.792 1.753 1.744 1.759 0.008 2 0 "[ . 1]" 2
24 2 6 DT H5' 2 6 DT H5'' 1.772 . 1.792 1.757 1.751 1.762 0.001 2 0 "[ . 1]" 2
25 3 1 HEH H5E 3 1 HEH HE5' 1.772 . 1.792 1.750 1.746 1.758 0.006 4 0 "[ . 1]" 2
26 3 1 HEH H5F 3 1 HEH HF5' 1.772 . 1.792 1.700 1.667 1.714 0.085 4 0 "[ . 1]" 2
27 1 4 DG H21 1 4 DG H22 1.754 . 1.774 1.724 1.722 1.729 0.012 5 0 "[ . 1]" 2
28 1 5 DG H21 1 5 DG H22 1.754 . 1.774 1.733 1.728 1.739 0.006 6 0 "[ . 1]" 2
29 2 4 DG H21 2 4 DG H22 1.754 . 1.774 1.738 1.728 1.743 0.006 5 0 "[ . 1]" 2
30 2 5 DG H21 2 5 DG H22 1.754 . 1.774 1.736 1.730 1.741 0.004 3 0 "[ . 1]" 2
31 1 1 DA H61 1 1 DA H62 1.754 . 1.774 1.731 1.720 1.751 0.014 8 0 "[ . 1]" 2
32 2 1 DA H61 2 1 DA H62 1.754 . 1.774 1.747 1.738 1.751 . 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 16
_Distance_constraint_stats_list.Viol_count 43
_Distance_constraint_stats_list.Viol_total 34.686
_Distance_constraint_stats_list.Viol_max 0.245
_Distance_constraint_stats_list.Viol_rms 0.0505
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0217
_Distance_constraint_stats_list.Viol_average_violations_only 0.0807
_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 0.091 0.053 3 0 "[ . 1]"
1 2 DC 0.117 0.117 2 0 "[ . 1]"
1 3 DC 0.151 0.094 2 0 "[ . 1]"
1 4 DG 2.280 0.245 5 0 "[ . 1]"
1 5 DG 0.133 0.085 7 0 "[ . 1]"
1 6 DT 0.696 0.150 4 0 "[ . 1]"
2 1 DA 0.696 0.150 4 0 "[ . 1]"
2 2 DC 0.133 0.085 7 0 "[ . 1]"
2 3 DC 2.280 0.245 5 0 "[ . 1]"
2 4 DG 0.151 0.094 2 0 "[ . 1]"
2 5 DG 0.117 0.117 2 0 "[ . 1]"
2 6 DT 0.091 0.053 3 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 DA N1 2 6 DT N3 2.870 2.720 3.020 2.891 2.824 3.012 . 0 0 "[ . 1]" 3
2 1 1 DA N6 2 6 DT O4 3.000 2.850 3.150 2.885 2.797 2.977 0.053 3 0 "[ . 1]" 3
3 1 2 DC O2 2 5 DG N2 2.910 2.760 3.060 2.879 2.779 2.967 . 0 0 "[ . 1]" 3
4 1 2 DC N3 2 5 DG N1 3.000 2.850 3.150 2.967 2.937 3.002 . 0 0 "[ . 1]" 3
5 1 2 DC N4 2 5 DG O6 2.960 2.810 3.110 2.949 2.857 3.227 0.117 2 0 "[ . 1]" 3
6 1 3 DC O2 2 4 DG N2 2.910 2.760 3.060 2.971 2.876 3.154 0.094 2 0 "[ . 1]" 3
7 1 3 DC N3 2 4 DG N1 3.000 2.850 3.150 2.985 2.925 3.062 . 0 0 "[ . 1]" 3
8 1 3 DC N4 2 4 DG O6 2.960 2.810 3.110 2.817 2.790 2.854 0.020 5 0 "[ . 1]" 3
9 1 4 DG N2 2 3 DC O2 2.910 2.760 3.060 2.912 2.840 2.989 . 0 0 "[ . 1]" 3
10 1 4 DG N1 2 3 DC N3 3.000 2.850 3.150 3.213 3.143 3.291 0.141 5 0 "[ . 1]" 3
11 1 4 DG O6 2 3 DC N4 2.980 2.810 3.150 3.315 3.169 3.395 0.245 5 0 "[ . 1]" 3
12 1 5 DG N2 2 2 DC O2 2.910 2.760 3.060 2.988 2.876 3.145 0.085 7 0 "[ . 1]" 3
13 1 5 DG N1 2 2 DC N3 3.000 2.850 3.150 3.028 2.993 3.098 . 0 0 "[ . 1]" 3
14 1 5 DG O6 2 2 DC N4 2.960 2.810 3.110 2.831 2.780 2.873 0.030 4 0 "[ . 1]" 3
15 1 6 DT N3 2 1 DA N1 2.870 2.720 3.020 2.968 2.818 3.170 0.150 4 0 "[ . 1]" 3
16 1 6 DT O4 2 1 DA N6 3.000 2.850 3.150 2.820 2.775 2.917 0.075 1 0 "[ . 1]" 3
stop_
save_
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