NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
385715 |
1la8   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1la8
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 126
_Distance_constraint_stats_list.Viol_count 37
_Distance_constraint_stats_list.Viol_total 7.654
_Distance_constraint_stats_list.Viol_max 1.901
_Distance_constraint_stats_list.Viol_rms 0.2478
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0607
_Distance_constraint_stats_list.Viol_average_violations_only 0.2069
_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 DC 0.208 0.162 1 0 "[ ]"
1 2 DG 0.081 0.037 1 0 "[ ]"
1 3 DC 0.072 0.061 1 0 "[ ]"
1 4 DG 0.627 0.562 1 1 [+]
1 5 DG 2.613 1.600 1 1 [+]
1 6 DT 2.726 1.600 1 1 [+]
1 7 DG 2.273 1.901 1 1 [+]
1 8 DT 2.516 1.901 1 1 [+]
1 9 DC 1.127 0.745 1 1 [+]
1 10 DC 1.172 0.745 1 1 [+]
1 11 DG 0.110 0.037 1 0 "[ ]"
1 12 DC 0.124 0.093 1 0 "[ ]"
1 13 DG 0.060 0.060 1 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 DC H2' 1 1 DC H6 2.330 2.030 2.630 2.384 2.384 2.384 . 0 0 "[ ]" 1
2 1 1 DC H2' 1 1 DC H5 4.400 3.820 4.980 4.363 4.363 4.363 . 0 0 "[ ]" 1
3 1 1 DC H2' 1 1 DC Q5' 4.290 3.670 4.910 3.508 3.508 3.508 0.162 1 0 "[ ]" 1
4 1 1 DC H1' 1 2 DG H8 4.210 3.910 4.510 3.902 3.902 3.902 0.008 1 0 "[ ]" 1
5 1 1 DC H2' 1 2 DG H8 3.340 3.040 4.140 3.901 3.901 3.901 . 0 0 "[ ]" 1
6 1 1 DC H2'' 1 2 DG H8 2.910 2.310 3.060 2.273 2.273 2.273 0.037 1 0 "[ ]" 1
7 1 2 DG H3' 1 2 DG H8 3.770 3.470 4.070 4.028 4.028 4.028 . 0 0 "[ ]" 1
8 1 2 DG H4' 1 2 DG H8 4.660 4.360 4.960 4.812 4.812 4.812 . 0 0 "[ ]" 1
9 1 2 DG H5' 1 2 DG H8 3.670 3.370 3.970 3.997 3.997 3.997 0.027 1 0 "[ ]" 1
10 1 2 DG H5'' 1 2 DG H8 4.060 3.760 4.360 4.369 4.369 4.369 0.009 1 0 "[ ]" 1
11 1 2 DG H1' 1 2 DG H8 3.880 3.580 4.180 3.842 3.842 3.842 . 0 0 "[ ]" 1
12 1 2 DG H8 1 3 DC H5 4.040 3.740 4.340 4.184 4.184 4.184 . 0 0 "[ ]" 1
13 1 3 DC H2' 1 3 DC H5 3.790 3.470 4.110 4.121 4.121 4.121 0.011 1 0 "[ ]" 1
14 1 3 DC H2'' 1 3 DC H6 3.120 2.820 3.920 3.521 3.521 3.521 . 0 0 "[ ]" 1
15 1 3 DC H6 1 4 DG H8 4.800 4.500 5.400 5.116 5.116 5.116 . 0 0 "[ ]" 1
16 1 3 DC H1' 1 4 DG H8 3.890 3.590 4.190 4.178 4.178 4.178 . 0 0 "[ ]" 1
17 1 3 DC H2' 1 4 DG H8 3.340 3.040 4.140 3.485 3.485 3.485 . 0 0 "[ ]" 1
18 1 3 DC H2'' 1 4 DG H8 2.720 2.420 3.020 2.359 2.359 2.359 0.061 1 0 "[ ]" 1
19 1 3 DC H3' 1 4 DG H8 4.870 4.570 5.170 4.592 4.592 4.592 . 0 0 "[ ]" 1
20 1 4 DG H3' 1 4 DG H5'' 2.960 2.660 3.260 2.732 2.732 2.732 . 0 0 "[ ]" 1
21 1 4 DG H3' 1 4 DG H8 3.790 3.490 4.090 4.031 4.031 4.031 . 0 0 "[ ]" 1
22 1 4 DG H1' 1 4 DG H4' 3.060 2.760 3.360 3.352 3.352 3.352 . 0 0 "[ ]" 1
23 1 4 DG H3' 1 4 DG H4' 2.780 2.480 3.080 2.777 2.777 2.777 . 0 0 "[ ]" 1
24 1 4 DG H4' 1 4 DG H8 4.800 4.350 5.200 5.004 5.004 5.004 . 0 0 "[ ]" 1
25 1 4 DG Q2' 1 4 DG H4' 3.420 3.120 3.720 3.469 3.469 3.469 . 0 0 "[ ]" 1
26 1 4 DG H1' 1 4 DG H8 3.680 3.380 3.980 3.838 3.838 3.838 . 0 0 "[ ]" 1
27 1 4 DG H1' 1 4 DG Q2' 2.460 2.160 2.760 2.244 2.244 2.244 . 0 0 "[ ]" 1
28 1 4 DG Q2' 1 4 DG H8 2.880 2.580 3.180 2.018 2.018 2.018 0.562 1 1 [+] 1
29 1 4 DG H1' 1 5 DG H5' 3.460 3.160 4.760 4.673 4.673 4.673 . 0 0 "[ ]" 1
30 1 4 DG H1' 1 5 DG H8 3.420 3.120 3.720 3.117 3.117 3.117 0.003 1 0 "[ ]" 1
31 1 5 DG H1' 1 5 DG H3' 4.080 3.220 4.940 4.037 4.037 4.037 . 0 0 "[ ]" 1
32 1 5 DG H3' 1 5 DG H8 4.190 3.250 5.000 3.419 3.419 3.419 . 0 0 "[ ]" 1
33 1 5 DG H1' 1 5 DG H4' 3.500 3.200 3.800 3.644 3.644 3.644 . 0 0 "[ ]" 1
34 1 5 DG H4' 1 5 DG H8 4.210 3.690 4.740 4.197 4.197 4.197 . 0 0 "[ ]" 1
35 1 5 DG H4' 1 6 DT H6 4.280 3.490 4.870 3.712 3.712 3.712 . 0 0 "[ ]" 1
36 1 5 DG H4' 1 6 DT M7 3.700 3.400 4.000 2.464 2.464 2.464 0.936 1 1 [+] 1
37 1 5 DG H8 1 6 DT M7 4.870 4.370 5.700 4.746 4.746 4.746 . 0 0 "[ ]" 1
38 1 6 DT H1' 1 6 DT H4' 3.290 2.990 3.590 3.019 3.019 3.019 . 0 0 "[ ]" 1
39 1 6 DT H1' 1 6 DT H2' 3.350 2.710 3.990 3.007 3.007 3.007 . 0 0 "[ ]" 1
40 1 6 DT H2' 1 6 DT H4' 4.270 3.710 4.830 3.823 3.823 3.823 . 0 0 "[ ]" 1
41 1 6 DT H2' 1 6 DT H6 2.300 . 2.600 2.077 2.077 2.077 . 0 0 "[ ]" 1
42 1 6 DT H3' 1 6 DT H6 3.950 3.490 4.410 4.003 4.003 4.003 . 0 0 "[ ]" 1
43 1 6 DT H1' 1 6 DT H6 3.550 3.250 3.850 3.687 3.687 3.687 . 0 0 "[ ]" 1
44 1 6 DT H4' 1 6 DT H6 4.200 3.900 4.500 4.644 4.644 4.644 0.144 1 0 "[ ]" 1
45 1 6 DT H6 1 6 DT M7 2.720 2.420 3.020 2.453 2.453 2.453 . 0 0 "[ ]" 1
46 1 6 DT H5' 1 7 DG H8 4.560 3.980 5.140 5.185 5.185 5.185 0.045 1 0 "[ ]" 1
47 1 6 DT H5'' 1 7 DG H8 3.930 3.310 4.850 4.137 4.137 4.137 . 0 0 "[ ]" 1
48 1 5 DG H1' 1 7 DG H8 3.700 2.940 4.460 4.534 4.534 4.534 0.074 1 0 "[ ]" 1
49 1 6 DT H2' 1 7 DG H8 3.110 2.810 3.980 3.142 3.142 3.142 . 0 0 "[ ]" 1
50 1 6 DT H4' 1 7 DG H8 3.890 3.460 4.820 4.747 4.747 4.747 . 0 0 "[ ]" 1
51 1 6 DT H1' 1 7 DG Q5' 4.060 3.510 4.620 4.124 4.124 4.124 . 0 0 "[ ]" 1
52 1 7 DG H4' 1 7 DG H8 5.060 3.910 5.200 4.896 4.896 4.896 . 0 0 "[ ]" 1
53 1 7 DG H1' 1 7 DG H8 3.630 2.730 4.530 3.868 3.868 3.868 . 0 0 "[ ]" 1
54 1 7 DG H4' 1 8 DT H6 4.450 3.550 5.360 5.564 5.564 5.564 0.204 1 0 "[ ]" 1
55 1 7 DG Q2' 1 8 DT M7 4.670 4.290 4.700 2.389 2.389 2.389 1.901 1 1 [+] 1
56 1 7 DG Q2' 1 8 DT H5' 3.610 2.700 4.520 3.498 3.498 3.498 . 0 0 "[ ]" 1
57 1 7 DG H1' 1 8 DT H5' 3.570 3.170 3.970 3.144 3.144 3.144 0.026 1 0 "[ ]" 1
58 1 7 DG H1' 1 8 DT H4' 3.830 3.310 4.840 4.432 4.432 4.432 . 0 0 "[ ]" 1
59 1 7 DG H1' 1 8 DT H6 3.920 2.850 5.000 3.417 3.417 3.417 . 0 0 "[ ]" 1
60 1 7 DG H1' 1 8 DT M7 4.680 3.020 5.200 4.164 4.164 4.164 . 0 0 "[ ]" 1
61 1 7 DG H8 1 8 DT M7 4.010 3.360 5.170 4.138 4.138 4.138 . 0 0 "[ ]" 1
62 1 8 DT H1' 1 8 DT H2' 2.760 2.590 2.940 2.994 2.994 2.994 0.054 1 0 "[ ]" 1
63 1 8 DT H2' 1 8 DT H6 2.000 . 2.230 2.346 2.346 2.346 0.116 1 0 "[ ]" 1
64 1 8 DT H1' 1 8 DT H2'' 2.310 2.160 2.460 2.335 2.335 2.335 . 0 0 "[ ]" 1
65 1 8 DT H2'' 1 8 DT H6 2.870 2.070 4.070 3.826 3.826 3.826 . 0 0 "[ ]" 1
66 1 8 DT H1' 1 8 DT H4' 3.370 3.070 3.670 3.149 3.149 3.149 . 0 0 "[ ]" 1
67 1 8 DT H4' 1 8 DT H6 4.170 3.850 4.490 4.525 4.525 4.525 0.035 1 0 "[ ]" 1
68 1 8 DT H1' 1 8 DT H6 3.230 2.930 4.030 3.731 3.731 3.731 . 0 0 "[ ]" 1
69 1 8 DT H5' 1 8 DT H6 3.200 2.730 3.670 3.740 3.740 3.740 0.070 1 0 "[ ]" 1
70 1 8 DT H5'' 1 8 DT H6 4.170 2.810 5.540 4.650 4.650 4.650 . 0 0 "[ ]" 1
71 1 8 DT H6 1 8 DT M7 2.450 . 2.950 2.467 2.467 2.467 . 0 0 "[ ]" 1
72 1 8 DT H4' 1 9 DC H1' 3.960 3.290 4.630 3.230 3.230 3.230 0.060 1 0 "[ ]" 1
73 1 8 DT H4' 1 9 DC H5 4.130 3.530 4.730 4.723 4.723 4.723 . 0 0 "[ ]" 1
74 1 9 DC H1' 1 9 DC H2' 2.850 2.550 3.150 3.000 3.000 3.000 . 0 0 "[ ]" 1
75 1 9 DC H2' 1 9 DC H5 4.200 3.900 4.500 4.250 4.250 4.250 . 0 0 "[ ]" 1
76 1 9 DC H2' 1 9 DC H6 2.440 2.140 2.740 2.067 2.067 2.067 0.073 1 0 "[ ]" 1
77 1 9 DC H1' 1 9 DC H2'' 2.310 2.010 2.610 2.277 2.277 2.277 . 0 0 "[ ]" 1
78 1 9 DC H1' 1 9 DC H4' 3.080 2.780 3.880 3.430 3.430 3.430 . 0 0 "[ ]" 1
79 1 9 DC H2'' 1 9 DC H4' 3.790 3.490 4.090 3.972 3.972 3.972 . 0 0 "[ ]" 1
80 1 9 DC H4' 1 9 DC H6 4.330 3.860 4.790 4.639 4.639 4.639 . 0 0 "[ ]" 1
81 1 9 DC H5'' 1 9 DC H6 2.720 2.280 3.160 2.549 2.549 2.549 . 0 0 "[ ]" 1
82 1 9 DC H1' 1 10 DC H6 3.370 3.070 3.670 3.754 3.754 3.754 0.084 1 0 "[ ]" 1
83 1 9 DC H2' 1 10 DC H6 3.380 3.030 4.030 3.601 3.601 3.601 . 0 0 "[ ]" 1
84 1 9 DC H2'' 1 10 DC H6 2.700 2.400 3.000 2.262 2.262 2.262 0.138 1 0 "[ ]" 1
85 1 9 DC H1' 1 10 DC Q5' 4.380 4.080 4.680 3.335 3.335 3.335 0.745 1 1 [+] 1
86 1 10 DC H1' 1 10 DC H4' 2.810 2.510 3.110 3.140 3.140 3.140 0.030 1 0 "[ ]" 1
87 1 10 DC H1' 1 10 DC H2' 2.950 2.650 3.250 3.020 3.020 3.020 . 0 0 "[ ]" 1
88 1 10 DC H2' 1 10 DC H6 2.340 2.040 2.640 1.966 1.966 1.966 0.074 1 0 "[ ]" 1
89 1 10 DC H1' 1 10 DC H2'' 2.330 2.030 2.630 2.328 2.328 2.328 . 0 0 "[ ]" 1
90 1 10 DC H2'' 1 10 DC H6 3.180 2.740 3.820 3.456 3.456 3.456 . 0 0 "[ ]" 1
91 1 10 DC H1' 1 10 DC H3' 3.940 3.640 4.240 3.830 3.830 3.830 . 0 0 "[ ]" 1
92 1 10 DC H2' 1 10 DC H3' 2.310 2.010 2.610 2.277 2.277 2.277 . 0 0 "[ ]" 1
93 1 10 DC H2'' 1 10 DC H3' 2.670 2.370 2.970 2.704 2.704 2.704 . 0 0 "[ ]" 1
94 1 10 DC H3' 1 10 DC H6 3.510 3.210 3.810 3.861 3.861 3.861 0.051 1 0 "[ ]" 1
95 1 10 DC H1' 1 10 DC H6 3.470 3.170 3.770 3.705 3.705 3.705 . 0 0 "[ ]" 1
96 1 10 DC Q5' 1 10 DC H6 3.960 3.660 4.960 4.076 4.076 4.076 . 0 0 "[ ]" 1
97 1 10 DC H6 1 11 DG H8 4.800 4.500 5.500 5.537 5.537 5.537 0.037 1 0 "[ ]" 1
98 1 10 DC H1' 1 11 DG H8 3.620 3.320 3.920 3.934 3.934 3.934 0.014 1 0 "[ ]" 1
99 1 10 DC H2' 1 11 DG H8 3.250 2.950 4.050 4.010 4.010 4.010 . 0 0 "[ ]" 1
100 1 11 DG H3' 1 11 DG H8 3.670 3.370 4.470 4.089 4.089 4.089 . 0 0 "[ ]" 1
101 1 11 DG H4' 1 11 DG H8 4.560 4.260 4.860 4.887 4.887 4.887 0.027 1 0 "[ ]" 1
102 1 11 DG H1' 1 11 DG H8 3.710 3.140 4.280 3.848 3.848 3.848 . 0 0 "[ ]" 1
103 1 11 DG H8 1 12 DC H5 3.600 3.300 3.900 3.931 3.931 3.931 0.031 1 0 "[ ]" 1
104 1 12 DC H2' 1 12 DC H5 3.710 3.410 4.010 4.103 4.103 4.103 0.093 1 0 "[ ]" 1
105 1 12 DC H2'' 1 12 DC H6 3.250 2.950 3.750 3.496 3.496 3.496 . 0 0 "[ ]" 1
106 1 12 DC H1' 1 13 DG H8 4.630 3.560 5.200 3.586 3.586 3.586 . 0 0 "[ ]" 1
107 1 12 DC H2' 1 13 DG H8 4.420 3.430 5.210 3.576 3.576 3.576 . 0 0 "[ ]" 1
108 1 13 DG H3' 1 13 DG H8 4.840 4.470 5.210 4.410 4.410 4.410 0.060 1 0 "[ ]" 1
109 1 13 DG H1' 1 13 DG H4' 3.180 2.880 3.480 3.358 3.358 3.358 . 0 0 "[ ]" 1
110 1 13 DG H2' 1 13 DG H4' 4.040 3.590 4.490 3.844 3.844 3.844 . 0 0 "[ ]" 1
111 1 13 DG H1' 1 13 DG H8 4.290 3.620 4.960 3.911 3.911 3.911 . 0 0 "[ ]" 1
112 1 7 DG H1' 1 8 DT H1' 4.800 4.800 9.800 4.778 4.778 4.778 0.022 1 0 "[ ]" 1
113 1 8 DT H1' 1 9 DC H6 5.200 5.200 10.200 5.324 5.324 5.324 . 0 0 "[ ]" 1
114 1 8 DT H2' 1 9 DC H6 5.200 5.200 10.200 6.872 6.872 6.872 . 0 0 "[ ]" 1
115 1 8 DT H3' 1 9 DC H6 5.200 5.200 10.200 5.422 5.422 5.422 . 0 0 "[ ]" 1
116 1 8 DT H1' 1 9 DC H5 5.200 5.200 10.200 5.173 5.173 5.173 0.027 1 0 "[ ]" 1
117 1 8 DT H2' 1 9 DC H5 5.200 5.200 10.200 7.590 7.590 7.590 . 0 0 "[ ]" 1
118 1 8 DT H2'' 1 9 DC H5 5.200 5.200 10.200 6.629 6.629 6.629 . 0 0 "[ ]" 1
119 1 5 DG Q2' 1 6 DT M7 5.200 5.200 15.200 3.600 3.600 3.600 1.600 1 1 [+] 1
120 1 5 DG H1' 1 6 DT H4' 5.200 5.200 15.200 6.901 6.901 6.901 . 0 0 "[ ]" 1
121 1 5 DG H1' 1 7 DG H5' 5.000 5.000 15.000 5.458 5.458 5.458 . 0 0 "[ ]" 1
122 1 5 DG H1' 1 7 DG H3' 5.000 5.000 15.000 7.507 7.507 7.507 . 0 0 "[ ]" 1
123 1 5 DG H1' 1 7 DG Q2' 5.000 5.000 15.000 5.788 5.788 5.788 . 0 0 "[ ]" 1
124 1 5 DG H8 1 7 DG H3' 5.000 5.000 15.000 9.997 9.997 9.997 . 0 0 "[ ]" 1
125 1 3 DC H5 1 4 DG H8 5.800 5.800 15.800 6.444 6.444 6.444 . 0 0 "[ ]" 1
126 1 10 DC H5 1 11 DG H8 5.800 5.800 15.800 7.061 7.061 7.061 . 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 75
_Distance_constraint_stats_list.Viol_count 20
_Distance_constraint_stats_list.Viol_total 1.655
_Distance_constraint_stats_list.Viol_max 0.389
_Distance_constraint_stats_list.Viol_rms 0.0560
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0221
_Distance_constraint_stats_list.Viol_average_violations_only 0.0827
_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 DC 0.009 0.009 1 0 "[ ]"
1 2 DG 0.055 0.032 1 0 "[ ]"
1 3 DC 0.189 0.094 1 0 "[ ]"
1 4 DG 0.076 0.043 1 0 "[ ]"
1 5 DG 0.217 0.111 1 0 "[ ]"
1 6 DT 0.273 0.111 1 0 "[ ]"
1 7 DG 0.497 0.389 1 0 "[ ]"
1 8 DT 0.389 0.389 1 0 "[ ]"
1 9 DC 0.000 0.000 . 0 "[ ]"
1 10 DC 0.097 0.074 1 0 "[ ]"
1 11 DG 0.513 0.169 1 0 "[ ]"
1 12 DC 0.457 0.169 1 0 "[ ]"
1 13 DG 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 DC H1' 1 1 DC H2' 3.550 3.020 4.090 3.011 3.011 3.011 0.009 1 0 "[ ]" 2
2 1 2 DG H1' 1 2 DG H3' 3.540 3.240 3.840 3.872 3.872 3.872 0.032 1 0 "[ ]" 2
3 1 2 DG H1' 1 2 DG H4' 2.930 2.630 4.230 3.491 3.491 3.491 . 0 0 "[ ]" 2
4 1 2 DG H2' 1 3 DC H5 3.070 2.770 3.370 3.306 3.306 3.306 . 0 0 "[ ]" 2
5 1 2 DG H2'' 1 3 DC H5 2.890 2.590 3.190 2.921 2.921 2.921 . 0 0 "[ ]" 2
6 1 2 DG H1' 1 3 DC H5' 2.840 2.540 3.140 3.163 3.163 3.163 0.023 1 0 "[ ]" 2
7 1 2 DG H2'' 1 3 DC H5'' 4.870 3.680 5.200 4.619 4.619 4.619 . 0 0 "[ ]" 2
8 1 2 DG H1' 1 3 DC H6 3.050 2.750 3.850 3.777 3.777 3.777 . 0 0 "[ ]" 2
9 1 2 DG H3' 1 3 DC H6 4.210 3.910 5.010 4.797 4.797 4.797 . 0 0 "[ ]" 2
10 1 3 DC H2' 1 3 DC H5'' 4.830 3.740 5.200 4.107 4.107 4.107 . 0 0 "[ ]" 2
11 1 3 DC H2' 1 3 DC H6 2.360 2.060 2.660 1.966 1.966 1.966 0.094 1 0 "[ ]" 2
12 1 3 DC H1' 1 3 DC H2'' 2.250 . 2.550 2.285 2.285 2.285 . 0 0 "[ ]" 2
13 1 3 DC H1' 1 3 DC H3' 3.600 3.300 3.900 3.886 3.886 3.886 . 0 0 "[ ]" 2
14 1 3 DC H2' 1 3 DC H3' 2.290 . 2.590 2.261 2.261 2.261 . 0 0 "[ ]" 2
15 1 3 DC H2'' 1 3 DC H3' 2.650 2.350 2.950 2.709 2.709 2.709 . 0 0 "[ ]" 2
16 1 3 DC H1' 1 3 DC H4' 3.100 2.800 3.400 3.312 3.312 3.312 . 0 0 "[ ]" 2
17 1 3 DC H2' 1 3 DC H4' 3.670 3.370 3.970 3.904 3.904 3.904 . 0 0 "[ ]" 2
18 1 3 DC H2'' 1 3 DC H4' 3.720 3.420 4.020 3.884 3.884 3.884 . 0 0 "[ ]" 2
19 1 3 DC H1' 1 3 DC H6 3.310 3.010 3.610 3.682 3.682 3.682 0.072 1 0 "[ ]" 2
20 1 3 DC H5'' 1 3 DC H6 4.150 3.850 4.750 4.421 4.421 4.421 . 0 0 "[ ]" 2
21 1 4 DG H1' 1 4 DG H3' 3.950 3.540 4.360 3.901 3.901 3.901 . 0 0 "[ ]" 2
22 1 4 DG H3' 1 4 DG H5' 3.420 3.120 3.720 3.569 3.569 3.569 . 0 0 "[ ]" 2
23 1 4 DG Q2' 1 4 DG H3' 2.210 . 2.510 2.173 2.173 2.173 . 0 0 "[ ]" 2
24 1 4 DG H5' 1 4 DG H8 3.820 3.520 4.120 4.154 4.154 4.154 0.034 1 0 "[ ]" 2
25 1 4 DG H5'' 1 4 DG H8 4.630 4.330 4.930 4.973 4.973 4.973 0.043 1 0 "[ ]" 2
26 1 4 DG H3' 1 5 DG H8 4.470 3.730 5.200 4.365 4.365 4.365 . 0 0 "[ ]" 2
27 1 5 DG Q2' 1 5 DG H3' 2.020 . 2.320 2.142 2.142 2.142 . 0 0 "[ ]" 2
28 1 5 DG H5'' 1 5 DG H8 5.010 3.910 5.200 3.804 3.804 3.804 0.106 1 0 "[ ]" 2
29 1 5 DG H1' 1 6 DT H6 3.870 3.290 4.450 3.179 3.179 3.179 0.111 1 0 "[ ]" 2
30 1 6 DT H2'' 1 6 DT H4' 3.610 3.310 3.910 3.898 3.898 3.898 . 0 0 "[ ]" 2
31 1 6 DT H1' 1 6 DT H3' 3.890 3.310 4.200 3.747 3.747 3.747 . 0 0 "[ ]" 2
32 1 6 DT H2' 1 6 DT H3' 2.100 . 2.400 2.304 2.304 2.304 . 0 0 "[ ]" 2
33 1 6 DT H3' 1 6 DT H4' 3.200 2.770 3.630 2.815 2.815 2.815 . 0 0 "[ ]" 2
34 1 6 DT H5' 1 6 DT H6 3.420 2.820 4.020 4.073 4.073 4.073 0.053 1 0 "[ ]" 2
35 1 6 DT H1' 1 7 DG H8 4.940 3.910 5.200 5.308 5.308 5.308 0.108 1 0 "[ ]" 2
36 1 7 DG Q2' 1 7 DG Q5' 3.500 3.020 3.980 3.258 3.258 3.258 . 0 0 "[ ]" 2
37 1 7 DG H1' 1 7 DG H3' 3.150 . 4.440 3.852 3.852 3.852 . 0 0 "[ ]" 2
38 1 7 DG H1' 1 7 DG H4' 2.840 2.340 3.840 3.336 3.336 3.336 . 0 0 "[ ]" 2
39 1 7 DG Q2' 1 7 DG H4' 3.060 2.940 3.690 3.410 3.410 3.410 . 0 0 "[ ]" 2
40 1 7 DG H3' 1 7 DG H4' 2.510 . 3.070 2.731 2.731 2.731 . 0 0 "[ ]" 2
41 1 7 DG Q5' 1 7 DG H8 3.950 2.750 5.150 3.910 3.910 3.910 . 0 0 "[ ]" 2
42 1 7 DG Q2' 1 8 DT H6 . 2.650 3.280 2.261 2.261 2.261 0.389 1 0 "[ ]" 2
43 1 7 DG H3' 1 8 DT H6 3.690 2.590 4.790 4.547 4.547 4.547 . 0 0 "[ ]" 2
44 1 7 DG H3' 1 8 DT M7 4.450 2.490 5.400 4.264 4.264 4.264 . 0 0 "[ ]" 2
45 1 8 DT H4' 1 9 DC H6 3.370 3.070 3.670 3.636 3.636 3.636 . 0 0 "[ ]" 2
46 1 9 DC H1' 1 9 DC H6 3.410 3.110 3.910 3.760 3.760 3.760 . 0 0 "[ ]" 2
47 1 9 DC H1' 1 10 DC H4' 4.160 3.860 4.960 4.271 4.271 4.271 . 0 0 "[ ]" 2
48 1 10 DC H1' 1 10 DC Q5' 4.050 3.750 4.850 4.312 4.312 4.312 . 0 0 "[ ]" 2
49 1 10 DC H2' 1 10 DC H4' 3.870 3.570 4.170 3.862 3.862 3.862 . 0 0 "[ ]" 2
50 1 10 DC H4' 1 10 DC H6 4.530 4.230 4.830 4.715 4.715 4.715 . 0 0 "[ ]" 2
51 1 10 DC H1' 1 11 DG H5' 4.390 4.090 4.690 4.067 4.067 4.067 0.023 1 0 "[ ]" 2
52 1 10 DC H2'' 1 11 DG H8 2.790 2.490 3.090 2.416 2.416 2.416 0.074 1 0 "[ ]" 2
53 1 11 DG H2'' 1 11 DG H8 3.210 2.910 4.010 3.638 3.638 3.638 . 0 0 "[ ]" 2
54 1 11 DG H1' 1 11 DG H3' 3.570 3.270 3.870 3.862 3.862 3.862 . 0 0 "[ ]" 2
55 1 11 DG H1' 1 11 DG H4' 3.050 2.750 3.350 3.377 3.377 3.377 0.027 1 0 "[ ]" 2
56 1 11 DG H2' 1 12 DC H5 3.080 2.780 3.380 3.162 3.162 3.162 . 0 0 "[ ]" 2
57 1 11 DG H2'' 1 12 DC H5 2.920 2.620 3.220 2.873 2.873 2.873 . 0 0 "[ ]" 2
58 1 11 DG H1' 1 12 DC H5' 3.500 3.200 3.800 3.166 3.166 3.166 0.034 1 0 "[ ]" 2
59 1 11 DG H2'' 1 12 DC H5' 3.750 3.420 4.080 3.512 3.512 3.512 . 0 0 "[ ]" 2
60 1 11 DG H2'' 1 12 DC H5'' 3.580 3.250 4.400 4.511 4.511 4.511 0.111 1 0 "[ ]" 2
61 1 11 DG H1' 1 12 DC H6 3.270 2.970 3.570 3.645 3.645 3.645 0.075 1 0 "[ ]" 2
62 1 11 DG H2' 1 12 DC H6 3.350 3.050 4.150 3.770 3.770 3.770 . 0 0 "[ ]" 2
63 1 11 DG H2'' 1 12 DC H6 2.740 2.440 3.040 2.271 2.271 2.271 0.169 1 0 "[ ]" 2
64 1 11 DG H3' 1 12 DC H6 4.980 4.470 5.280 4.716 4.716 4.716 . 0 0 "[ ]" 2
65 1 12 DC H1' 1 12 DC H2' 3.020 2.720 3.320 3.022 3.022 3.022 . 0 0 "[ ]" 2
66 1 12 DC H2' 1 12 DC H6 2.320 2.020 2.620 1.952 1.952 1.952 0.068 1 0 "[ ]" 2
67 1 12 DC H1' 1 12 DC H2'' 2.240 . 2.540 2.333 2.333 2.333 . 0 0 "[ ]" 2
68 1 12 DC H1' 1 12 DC H3' 3.840 3.540 4.140 3.869 3.869 3.869 . 0 0 "[ ]" 2
69 1 12 DC H2' 1 12 DC H3' 2.320 2.020 2.620 2.323 2.323 2.323 . 0 0 "[ ]" 2
70 1 12 DC H2'' 1 12 DC H3' 2.640 2.340 2.940 2.690 2.690 2.690 . 0 0 "[ ]" 2
71 1 12 DC H1' 1 12 DC H4' 2.670 2.370 3.970 3.351 3.351 3.351 . 0 0 "[ ]" 2
72 1 12 DC H1' 1 12 DC H6 3.440 3.140 3.740 3.692 3.692 3.692 . 0 0 "[ ]" 2
73 1 12 DC H5' 1 12 DC H6 3.730 3.430 4.030 3.855 3.855 3.855 . 0 0 "[ ]" 2
74 1 13 DG H1' 1 13 DG H2'' 2.270 . 2.570 2.333 2.333 2.333 . 0 0 "[ ]" 2
75 1 13 DG H4' 1 13 DG H8 4.200 3.900 5.000 4.963 4.963 4.963 . 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 62
_Distance_constraint_stats_list.Viol_count 20
_Distance_constraint_stats_list.Viol_total 1.642
_Distance_constraint_stats_list.Viol_max 0.494
_Distance_constraint_stats_list.Viol_rms 0.0830
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0265
_Distance_constraint_stats_list.Viol_average_violations_only 0.0821
_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 DC 0.000 0.000 . 0 "[ ]"
1 2 DG 0.195 0.086 1 0 "[ ]"
1 3 DC 0.251 0.094 1 0 "[ ]"
1 4 DG 0.072 0.072 1 0 "[ ]"
1 5 DG 0.117 0.090 1 0 "[ ]"
1 6 DT 0.035 0.027 1 0 "[ ]"
1 7 DG 0.412 0.412 1 0 "[ ]"
1 8 DT 0.000 0.000 . 0 "[ ]"
1 9 DC 0.048 0.043 1 0 "[ ]"
1 10 DC 0.060 0.043 1 0 "[ ]"
1 11 DG 0.148 0.058 1 0 "[ ]"
1 12 DC 0.020 0.020 1 0 "[ ]"
1 13 DG 0.529 0.494 1 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 DC H1' 1 1 DC H4' 2.820 2.520 4.120 3.380 3.380 3.380 . 0 0 "[ ]" 3
2 1 1 DC H1' 1 1 DC H6 2.920 2.620 3.770 3.738 3.738 3.738 . 0 0 "[ ]" 3
3 1 2 DG H1' 1 2 DG H2' 2.590 2.290 2.890 2.976 2.976 2.976 0.086 1 0 "[ ]" 3
4 1 2 DG H2' 1 2 DG H8 2.370 2.070 2.670 2.082 2.082 2.082 . 0 0 "[ ]" 3
5 1 2 DG H1' 1 2 DG H2'' 2.260 . 2.560 2.290 2.290 2.290 . 0 0 "[ ]" 3
6 1 2 DG H2'' 1 2 DG H8 3.550 3.250 3.850 3.610 3.610 3.610 . 0 0 "[ ]" 3
7 1 2 DG H2' 1 2 DG H4' 3.740 3.440 4.040 3.842 3.842 3.842 . 0 0 "[ ]" 3
8 1 2 DG H2'' 1 2 DG H4' 3.700 3.400 4.000 4.009 4.009 4.009 0.009 1 0 "[ ]" 3
9 1 2 DG H3' 1 2 DG H5'' 3.250 2.450 3.550 2.434 2.434 2.434 0.016 1 0 "[ ]" 3
10 1 2 DG H1' 1 3 DC H5'' 4.380 4.080 5.180 4.819 4.819 4.819 . 0 0 "[ ]" 3
11 1 2 DG H2' 1 3 DC H6 3.450 3.150 4.250 3.920 3.920 3.920 . 0 0 "[ ]" 3
12 1 2 DG H2'' 1 3 DC H6 2.780 2.480 3.080 2.396 2.396 2.396 0.084 1 0 "[ ]" 3
13 1 3 DC H1' 1 3 DC H2' 2.830 2.530 3.130 2.998 2.998 2.998 . 0 0 "[ ]" 3
14 1 3 DC H3' 1 3 DC H6 3.230 2.930 3.530 3.624 3.624 3.624 0.094 1 0 "[ ]" 3
15 1 3 DC H4' 1 3 DC H6 3.620 3.320 4.920 4.525 4.525 4.525 . 0 0 "[ ]" 3
16 1 3 DC H1' 1 4 DG H5'' 3.230 2.930 4.530 4.602 4.602 4.602 0.072 1 0 "[ ]" 3
17 1 5 DG Q2' 1 5 DG H4' 3.350 2.950 3.750 3.425 3.425 3.425 . 0 0 "[ ]" 3
18 1 5 DG H3' 1 5 DG H5'' 3.090 2.730 3.450 2.640 2.640 2.640 0.090 1 0 "[ ]" 3
19 1 5 DG H1' 1 5 DG Q2' 2.020 . 2.330 2.157 2.157 2.157 . 0 0 "[ ]" 3
20 1 5 DG Q2' 1 5 DG H8 3.000 2.700 3.400 2.716 2.716 2.716 . 0 0 "[ ]" 3
21 1 5 DG Q2' 1 6 DT H6 3.520 3.180 3.860 3.153 3.153 3.153 0.027 1 0 "[ ]" 3
22 1 6 DT H1' 1 6 DT H2'' 2.180 . 2.480 2.328 2.328 2.328 . 0 0 "[ ]" 3
23 1 6 DT H2'' 1 6 DT H6 3.330 2.580 4.080 3.537 3.537 3.537 . 0 0 "[ ]" 3
24 1 6 DT H3' 1 6 DT H5' 3.440 2.560 4.320 3.563 3.563 3.563 . 0 0 "[ ]" 3
25 1 6 DT H3' 1 6 DT H5'' 3.090 2.690 3.500 2.682 2.682 2.682 0.008 1 0 "[ ]" 3
26 1 6 DT H2' 1 7 DG Q5' 4.270 3.060 5.480 3.691 3.691 3.691 . 0 0 "[ ]" 3
27 1 7 DG Q2' 1 7 DG H8 . 2.570 2.860 2.158 2.158 2.158 0.412 1 0 "[ ]" 3
28 1 7 DG H1' 1 7 DG Q2' 1.970 . 2.380 2.223 2.223 2.223 . 0 0 "[ ]" 3
29 1 7 DG Q2' 1 7 DG H3' 2.040 . 2.440 2.148 2.148 2.148 . 0 0 "[ ]" 3
30 1 7 DG H3' 1 7 DG Q5' 2.600 2.080 3.120 2.251 2.251 2.251 . 0 0 "[ ]" 3
31 1 8 DT H2' 1 8 DT H4' 3.700 3.400 4.000 3.818 3.818 3.818 . 0 0 "[ ]" 3
32 1 8 DT H2'' 1 8 DT H4' 3.260 2.810 4.210 3.923 3.923 3.923 . 0 0 "[ ]" 3
33 1 9 DC H2'' 1 9 DC H6 3.440 3.090 3.990 3.585 3.585 3.585 . 0 0 "[ ]" 3
34 1 9 DC H5' 1 9 DC H6 3.110 2.540 4.180 4.185 4.185 4.185 0.005 1 0 "[ ]" 3
35 1 9 DC H2' 1 10 DC H5 3.240 2.940 3.540 3.106 3.106 3.106 . 0 0 "[ ]" 3
36 1 9 DC H2'' 1 10 DC H5 3.100 2.800 3.400 3.083 3.083 3.083 . 0 0 "[ ]" 3
37 1 9 DC H6 1 10 DC H5 3.340 3.040 3.940 3.983 3.983 3.983 0.043 1 0 "[ ]" 3
38 1 10 DC H2' 1 10 DC H5 3.410 3.080 4.230 4.247 4.247 4.247 0.017 1 0 "[ ]" 3
39 1 10 DC H2'' 1 10 DC H4' 3.990 3.690 4.290 3.888 3.888 3.888 . 0 0 "[ ]" 3
40 1 10 DC H3' 1 11 DG H8 4.750 4.450 5.050 4.732 4.732 4.732 . 0 0 "[ ]" 3
41 1 11 DG H1' 1 11 DG H5' 4.420 4.120 4.720 4.746 4.746 4.746 0.026 1 0 "[ ]" 3
42 1 11 DG H1' 1 11 DG H2' 2.860 2.560 3.160 2.995 2.995 2.995 . 0 0 "[ ]" 3
43 1 11 DG H2' 1 11 DG H8 2.320 2.020 2.620 2.137 2.137 2.137 . 0 0 "[ ]" 3
44 1 11 DG H1' 1 11 DG H2'' 2.250 . 2.550 2.288 2.288 2.288 . 0 0 "[ ]" 3
45 1 11 DG H2' 1 11 DG H4' 3.480 3.180 3.780 3.838 3.838 3.838 0.058 1 0 "[ ]" 3
46 1 11 DG H2'' 1 11 DG H4' 3.610 3.310 3.910 3.926 3.926 3.926 0.016 1 0 "[ ]" 3
47 1 11 DG H3' 1 11 DG H5'' 2.660 2.360 2.960 2.384 2.384 2.384 . 0 0 "[ ]" 3
48 1 11 DG H5'' 1 11 DG H8 4.460 4.160 4.760 4.600 4.600 4.600 . 0 0 "[ ]" 3
49 1 11 DG H5' 1 11 DG H8 3.950 3.650 4.250 4.278 4.278 4.278 0.028 1 0 "[ ]" 3
50 1 11 DG H1' 1 12 DC H5'' 3.780 3.440 4.780 4.800 4.800 4.800 0.020 1 0 "[ ]" 3
51 1 12 DC H3' 1 12 DC H6 3.240 2.940 4.040 3.820 3.820 3.820 . 0 0 "[ ]" 3
52 1 12 DC H2' 1 12 DC H4' 3.680 3.380 3.900 3.852 3.852 3.852 . 0 0 "[ ]" 3
53 1 12 DC H2'' 1 12 DC H4' 3.800 3.500 3.990 3.977 3.977 3.977 . 0 0 "[ ]" 3
54 1 12 DC H4' 1 12 DC H6 4.630 4.330 4.820 4.521 4.521 4.521 . 0 0 "[ ]" 3
55 1 12 DC H5'' 1 12 DC H6 4.410 4.110 4.710 4.363 4.363 4.363 . 0 0 "[ ]" 3
56 1 12 DC H3' 1 13 DG H8 3.850 3.550 5.150 4.341 4.341 4.341 . 0 0 "[ ]" 3
57 1 13 DG H1' 1 13 DG H2' 3.330 2.890 3.770 3.019 3.019 3.019 . 0 0 "[ ]" 3
58 1 13 DG H2' 1 13 DG H8 2.310 2.010 2.610 2.367 2.367 2.367 . 0 0 "[ ]" 3
59 1 13 DG H2' 1 13 DG H3' 2.700 2.400 3.000 2.364 2.364 2.364 0.036 1 0 "[ ]" 3
60 1 13 DG H2'' 1 13 DG H4' 3.840 3.540 4.140 4.023 4.023 4.023 . 0 0 "[ ]" 3
61 1 13 DG H3' 1 13 DG H4' 2.410 2.020 2.790 2.761 2.761 2.761 . 0 0 "[ ]" 3
62 1 13 DG H3' 1 13 DG Q5' 3.310 2.810 3.610 2.316 2.316 2.316 0.494 1 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 37
_Distance_constraint_stats_list.Viol_count 17
_Distance_constraint_stats_list.Viol_total 1.340
_Distance_constraint_stats_list.Viol_max 1.048
_Distance_constraint_stats_list.Viol_rms 0.1726
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0362
_Distance_constraint_stats_list.Viol_average_violations_only 0.0788
_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 DC 0.086 0.047 1 0 "[ ]"
1 2 DG 0.039 0.019 1 0 "[ ]"
1 3 DC 0.037 0.016 1 0 "[ ]"
1 4 DG 1.068 1.048 1 1 [+]
1 5 DG 1.158 1.048 1 1 [+]
1 6 DT 0.000 0.000 . 0 "[ ]"
1 9 DC 0.110 0.039 1 0 "[ ]"
1 10 DC 0.021 0.009 1 0 "[ ]"
1 11 DG 0.037 0.016 1 0 "[ ]"
1 12 DC 0.039 0.019 1 0 "[ ]"
1 13 DG 0.039 0.039 1 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 DC H1' 1 1 DC H2'' 2.440 2.140 2.740 2.320 2.320 2.320 . 0 0 "[ ]" 4
2 1 1 DC H2'' 1 1 DC H6 3.670 3.370 3.970 3.860 3.860 3.860 . 0 0 "[ ]" 4
3 1 1 DC H4' 1 1 DC H6 3.290 2.990 4.590 4.432 4.432 4.432 . 0 0 "[ ]" 4
4 1 1 DC Q5' 1 1 DC H6 3.750 3.450 4.050 3.403 3.403 3.403 0.047 1 0 "[ ]" 4
5 1 3 DC H5' 1 3 DC H6 4.000 3.390 4.610 3.949 3.949 3.949 . 0 0 "[ ]" 4
6 1 4 DG Q2' 1 5 DG H8 3.700 3.400 4.000 2.352 2.352 2.352 1.048 1 1 [+] 4
7 1 5 DG H1' 1 5 DG H8 3.830 2.770 4.890 3.781 3.781 3.781 . 0 0 "[ ]" 4
8 1 5 DG H5' 1 5 DG H8 3.050 2.750 3.350 3.290 3.290 3.290 . 0 0 "[ ]" 4
9 1 6 DT H2'' 1 6 DT H3' 2.740 2.370 3.100 2.699 2.699 2.699 . 0 0 "[ ]" 4
10 1 6 DT H5'' 1 6 DT H6 4.610 3.870 5.350 4.925 4.925 4.925 . 0 0 "[ ]" 4
11 1 9 DC H3' 1 9 DC H5'' 2.490 . 3.310 2.769 2.769 2.769 . 0 0 "[ ]" 4
12 1 9 DC H3' 1 9 DC H4' 2.420 . 3.200 2.763 2.763 2.763 . 0 0 "[ ]" 4
13 1 1 DC N4 1 13 DG O6 2.910 2.860 2.960 2.943 2.943 2.943 . 0 0 "[ ]" 4
14 1 1 DC N3 1 13 DG N1 2.950 2.900 3.000 2.952 2.952 2.952 . 0 0 "[ ]" 4
15 1 1 DC O2 1 13 DG N2 2.860 2.810 2.910 2.842 2.842 2.842 . 0 0 "[ ]" 4
16 1 1 DC N3 1 13 DG N2 3.650 3.600 3.700 3.693 3.693 3.693 . 0 0 "[ ]" 4
17 1 1 DC O2 1 13 DG O6 5.420 5.370 5.470 5.331 5.331 5.331 0.039 1 0 "[ ]" 4
18 1 2 DG O6 1 12 DC N4 2.910 2.860 2.960 2.846 2.846 2.846 0.014 1 0 "[ ]" 4
19 1 2 DG N1 1 12 DC N3 2.950 2.900 3.000 2.936 2.936 2.936 . 0 0 "[ ]" 4
20 1 2 DG N2 1 12 DC O2 2.860 2.810 2.910 2.915 2.915 2.915 0.005 1 0 "[ ]" 4
21 1 2 DG N2 1 12 DC N3 3.650 3.600 3.700 3.691 3.691 3.691 . 0 0 "[ ]" 4
22 1 2 DG O6 1 12 DC O2 5.420 5.370 5.470 5.351 5.351 5.351 0.019 1 0 "[ ]" 4
23 1 3 DC N4 1 11 DG O6 2.910 2.860 2.960 2.856 2.856 2.856 0.004 1 0 "[ ]" 4
24 1 3 DC N3 1 11 DG N1 2.950 2.900 3.000 2.951 2.951 2.951 . 0 0 "[ ]" 4
25 1 3 DC O2 1 11 DG N2 2.860 2.810 2.910 2.925 2.925 2.925 0.015 1 0 "[ ]" 4
26 1 3 DC N3 1 11 DG N2 3.650 3.600 3.700 3.702 3.702 3.702 0.002 1 0 "[ ]" 4
27 1 3 DC O2 1 11 DG O6 5.420 5.370 5.470 5.354 5.354 5.354 0.016 1 0 "[ ]" 4
28 1 4 DG O6 1 10 DC N4 2.910 2.860 2.960 2.967 2.967 2.967 0.007 1 0 "[ ]" 4
29 1 4 DG N1 1 10 DC N3 2.950 2.900 3.000 2.927 2.927 2.927 . 0 0 "[ ]" 4
30 1 4 DG N2 1 10 DC O2 2.860 2.810 2.910 2.801 2.801 2.801 0.009 1 0 "[ ]" 4
31 1 4 DG N2 1 10 DC N3 3.650 3.600 3.700 3.595 3.595 3.595 0.005 1 0 "[ ]" 4
32 1 4 DG O6 1 10 DC O2 5.420 5.370 5.470 5.390 5.390 5.390 . 0 0 "[ ]" 4
33 1 5 DG O6 1 9 DC N4 2.910 2.810 3.010 2.801 2.801 2.801 0.009 1 0 "[ ]" 4
34 1 5 DG N1 1 9 DC N3 2.950 2.850 3.050 2.960 2.960 2.960 . 0 0 "[ ]" 4
35 1 5 DG N2 1 9 DC O2 2.860 2.760 2.960 2.999 2.999 2.999 0.039 1 0 "[ ]" 4
36 1 5 DG N2 1 9 DC N3 3.650 3.550 3.750 3.777 3.777 3.777 0.027 1 0 "[ ]" 4
37 1 5 DG O6 1 9 DC O2 5.420 5.320 5.520 5.285 5.285 5.285 0.035 1 0 "[ ]" 4
stop_
save_
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