NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
481363 |
1bwg   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1bwg
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 271
_Distance_constraint_stats_list.Viol_count 896
_Distance_constraint_stats_list.Viol_total 7650.740
_Distance_constraint_stats_list.Viol_max 7.783
_Distance_constraint_stats_list.Viol_rms 1.0498
_Distance_constraint_stats_list.Viol_average_all_restraints 0.2823
_Distance_constraint_stats_list.Viol_average_violations_only 0.8539
_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 0.325 0.036 8 0 "[ . 1]"
1 2 DA 0.640 0.037 8 0 "[ . 1]"
1 3 DC 19.071 0.776 4 10 [***+******]
1 4 DT 189.929 7.297 5 10 [***-+*****]
1 5 DG 125.967 7.564 9 10 [******-*+*]
1 6 DA 200.895 7.783 9 10 [*-******+*]
1 7 DG 80.997 4.944 8 10 [******-+**]
1 8 DA 34.026 2.466 5 10 [*-**+*****]
2 7 DT 8.138 0.831 8 8 "[*-* * *+**]"
2 8 DC 38.458 0.986 10 10 [*****-***+]
2 9 DT 41.879 0.986 10 10 [*******-*+]
2 10 DC 18.752 1.714 8 10 [******-+**]
2 11 DA 3.285 0.145 7 0 "[ . 1]"
2 12 DG 20.799 1.135 8 10 [***-***+**]
2 13 DT 19.696 1.135 8 10 [***-***+**]
2 14 DC 0.000 0.000 . 0 "[ . 1]"
3 3 DC 228.173 7.297 5 10 [****+-****]
3 4 DT 189.682 7.564 9 10 [******-*+*]
3 5 DC 204.704 7.783 9 10 [******-*+*]
3 6 DT 91.794 4.944 8 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 2 DA H2 2 13 DT H3 . . 3.000 3.011 3.007 3.017 0.017 4 0 "[ . 1]" 1
2 1 3 DC H41 2 12 DG H1 . . 3.500 2.937 1.998 3.384 0.002 4 0 "[ . 1]" 1
3 1 3 DC H42 2 12 DG H1 . 3.000 5.000 4.382 3.582 4.765 . 0 0 "[ . 1]" 1
4 1 2 DA H2 2 12 DG H1 . 3.000 5.000 3.930 3.779 4.151 . 0 0 "[ . 1]" 1
5 2 11 DA H2 2 12 DG H1 . 3.000 5.000 4.909 4.732 5.001 0.001 3 0 "[ . 1]" 1
6 1 4 DT H3 2 11 DA H61 . . 3.500 2.481 2.269 2.882 . 0 0 "[ . 1]" 1
7 1 4 DT H3 2 11 DA H2 . . 3.000 2.870 2.575 3.019 0.019 7 0 "[ . 1]" 1
8 1 4 DT H3 2 11 DA H62 . 3.000 5.000 4.012 3.833 4.357 . 0 0 "[ . 1]" 1
9 1 4 DT H3 2 10 DC Q4 . 3.000 5.000 3.379 3.207 3.767 . 0 0 "[ . 1]" 1
10 1 5 DG H1 2 10 DC Q4 . . 3.500 2.401 2.160 3.029 . 0 0 "[ . 1]" 1
11 1 5 DG H1 2 11 DA H2 . 3.000 5.000 3.475 3.296 3.880 . 0 0 "[ . 1]" 1
12 1 5 DG H1 1 6 DA H2 . 3.000 5.000 3.673 3.545 3.870 . 0 0 "[ . 1]" 1
13 1 6 DA H2 2 9 DT H3 . . 3.000 3.046 3.034 3.057 0.057 3 0 "[ . 1]" 1
14 1 6 DA Q6 2 9 DT H3 . 3.000 3.500 2.181 2.151 2.202 0.849 8 10 [*-*****+**] 1
15 1 7 DG H1 2 8 DC Q4 . . 3.500 3.317 3.144 3.387 . 0 0 "[ . 1]" 1
16 1 7 DG H1 1 8 DA H2 . 3.000 5.000 3.392 3.283 3.599 . 0 0 "[ . 1]" 1
17 1 6 DA H2 1 7 DG H1 . 3.000 5.000 4.934 4.842 5.007 0.007 7 0 "[ . 1]" 1
18 1 8 DA Q6 2 7 DT H3 . 3.000 3.500 2.318 2.169 2.726 0.831 8 8 "[*-* * *+**]" 1
19 1 8 DA H2 2 7 DT H3 . . 3.000 2.942 2.623 3.014 0.014 1 0 "[ . 1]" 1
20 1 6 DA H8 3 4 DT H3 . . 3.500 6.837 6.560 6.985 3.485 8 10 [******-+**] 1
21 1 5 DG H8 3 4 DT H3 . 3.000 5.000 10.008 9.809 10.162 5.162 9 10 [******-*+*] 1
22 1 7 DG H8 3 5 DC N3 . . 3.500 6.469 6.350 6.572 3.072 9 10 [******-*+*] 1
23 1 6 DA H8 3 5 DC N3 . 3.000 5.000 10.144 9.963 10.341 5.341 9 10 [******-*+*] 1
24 1 8 DA Q6 3 6 DT H3 . 3.000 3.500 5.902 5.829 5.966 2.466 5 10 [***-+*****] 1
25 1 7 DG H8 3 6 DT H3 . 3.000 5.000 9.853 9.788 9.944 4.944 8 10 [**-****+**] 1
26 2 8 DC Q4 3 3 DC Q4 . 3.000 5.000 2.452 2.370 2.683 0.630 5 9 "[****+- ***]" 1
27 2 10 DC Q4 3 3 DC Q4 . 3.000 5.000 6.633 6.436 6.714 1.714 8 10 [******-+**] 1
28 1 6 DA Q6 3 3 DC Q4 . 3.000 5.000 2.878 2.823 2.949 0.177 5 0 "[ . 1]" 1
29 1 8 DA Q6 3 5 DC Q4 . 3.000 5.000 2.929 2.843 3.010 0.157 9 0 "[ . 1]" 1
30 1 6 DA Q6 3 5 DC Q4 . 3.000 5.000 7.730 7.640 7.782 2.782 2 10 [*+****-***] 1
31 3 4 DT M7 3 5 DC Q4 . 3.000 6.500 3.591 3.052 3.846 . 0 0 "[ . 1]" 1
32 1 4 DT M7 3 3 DC Q4 . 3.000 5.000 6.965 6.835 7.095 2.095 4 10 [***+**-***] 1
33 2 9 DT M7 2 10 DC Q4 . 3.000 6.500 3.769 3.482 3.927 . 0 0 "[ . 1]" 1
34 1 1 DG H2'' 1 1 DG H8 . 2.620 4.880 3.707 3.701 3.709 . 0 0 "[ . 1]" 1
35 1 1 DG H2' 1 1 DG H8 . . 2.300 2.332 2.329 2.336 0.036 8 0 "[ . 1]" 1
36 1 2 DA H3' 1 2 DA H8 . 2.940 4.590 4.592 4.578 4.601 0.011 8 0 "[ . 1]" 1
37 1 2 DA H3' 1 3 DC H6 . 3.870 5.230 4.966 4.918 5.088 . 0 0 "[ . 1]" 1
38 1 3 DC H3' 1 3 DC H6 . 2.440 4.960 3.750 3.623 3.821 . 0 0 "[ . 1]" 1
39 1 2 DA H8 1 3 DC H5 . 3.220 3.880 3.891 3.883 3.901 0.021 3 0 "[ . 1]" 1
40 1 3 DC H3' 1 4 DT H6 . 3.000 4.790 4.613 4.596 4.630 . 0 0 "[ . 1]" 1
41 1 4 DT H2' 1 4 DT H6 . . 2.330 2.339 2.331 2.341 0.011 1 0 "[ . 1]" 1
42 1 3 DC H3' 1 4 DT M7 . 3.290 5.000 4.050 4.046 4.054 . 0 0 "[ . 1]" 1
43 1 3 DC H6 1 4 DT M7 . 3.640 4.080 2.887 2.864 2.908 0.776 4 10 [***+*-****] 1
44 1 3 DC H5 1 4 DT M7 . 3.500 4.300 3.125 3.063 3.158 0.437 4 0 "[ . 1]" 1
45 1 4 DT H2' 1 4 DT M7 . 3.410 4.670 3.880 3.875 3.884 . 0 0 "[ . 1]" 1
46 1 4 DT H2' 1 5 DG H8 . 3.000 4.270 2.937 2.928 2.942 0.072 7 0 "[ . 1]" 1
47 1 4 DT H6 1 5 DG H8 . 4.800 5.760 5.078 5.040 5.094 . 0 0 "[ . 1]" 1
48 1 5 DG H2'' 1 5 DG H8 . 3.750 4.480 3.705 3.694 3.711 0.056 7 0 "[ . 1]" 1
49 1 5 DG H2'' 1 6 DA H8 . 2.100 2.610 2.461 2.367 2.593 . 0 0 "[ . 1]" 1
50 1 5 DG H3' 1 6 DA H8 . 4.060 5.860 5.164 5.062 5.275 . 0 0 "[ . 1]" 1
51 1 5 DG H8 1 6 DA H8 . 2.910 4.430 4.127 4.033 4.208 . 0 0 "[ . 1]" 1
52 1 6 DA H2 1 7 DG H1' . 4.180 5.040 4.781 4.603 4.985 . 0 0 "[ . 1]" 1
53 1 7 DG H1' 1 7 DG Q2' . 2.350 3.450 2.337 2.319 2.357 0.031 8 0 "[ . 1]" 1
54 1 7 DG H1' 1 7 DG H8 . 3.090 5.500 3.956 3.939 3.993 . 0 0 "[ . 1]" 1
55 1 7 DG H1' 1 8 DA H4' . 2.970 3.430 3.431 3.303 3.478 0.048 8 0 "[ . 1]" 1
56 1 7 DG H1' 1 8 DA H8 . 2.900 4.150 3.544 3.485 3.636 . 0 0 "[ . 1]" 1
57 1 7 DG Q2' 1 8 DA H8 . 2.480 2.580 2.253 2.148 2.428 0.332 9 0 "[ . 1]" 1
58 1 7 DG H8 1 8 DA H8 . 3.230 5.710 3.966 3.868 4.073 . 0 0 "[ . 1]" 1
59 2 7 DT H2' 2 8 DC H6 . 2.050 3.550 3.630 3.615 3.656 0.106 6 0 "[ . 1]" 1
60 2 8 DC Q2' 2 8 DC H6 . . 2.250 2.279 2.257 2.320 0.070 7 0 "[ . 1]" 1
61 2 7 DT H2' 2 8 DC H5 . 3.000 5.000 3.792 3.763 3.805 . 0 0 "[ . 1]" 1
62 2 7 DT M7 2 8 DC H5 . 3.880 5.190 3.909 3.718 4.185 0.162 9 0 "[ . 1]" 1
63 2 8 DC Q2' 2 8 DC H5 . 3.530 5.370 4.212 4.205 4.222 . 0 0 "[ . 1]" 1
64 2 8 DC Q2' 2 9 DT H6 . 2.750 3.480 2.188 2.076 2.348 0.674 8 6 "[* - * +**]" 1
65 2 9 DT H2' 2 9 DT H6 . . 2.250 2.272 2.265 2.286 0.036 4 0 "[ . 1]" 1
66 2 8 DC Q2' 2 9 DT M7 . 3.000 4.000 2.048 2.014 2.117 0.986 10 10 [*-*******+] 1
67 2 8 DC H6 2 9 DT M7 . 3.280 4.000 2.829 2.791 2.867 0.489 2 0 "[ . 1]" 1
68 2 8 DC H5 2 9 DT M7 . 3.670 4.500 2.975 2.904 3.008 0.766 7 10 [******+*-*] 1
69 1 6 DA H2 2 10 DC H1' . 3.870 4.350 3.854 3.842 3.860 0.028 7 0 "[ . 1]" 1
70 2 10 DC H1' 2 10 DC H2'' . . 2.300 2.312 2.304 2.322 0.022 6 0 "[ . 1]" 1
71 2 10 DC H1' 2 10 DC H2' . 2.110 4.360 3.010 3.005 3.034 . 0 0 "[ . 1]" 1
72 2 10 DC H1' 2 10 DC H3' . 3.150 4.120 3.796 3.740 3.817 . 0 0 "[ . 1]" 1
73 2 9 DT H2' 2 10 DC H6 . 2.440 4.000 3.756 3.526 3.846 . 0 0 "[ . 1]" 1
74 2 10 DC H1' 2 10 DC H6 . 2.810 3.780 3.698 3.689 3.702 . 0 0 "[ . 1]" 1
75 2 10 DC H2'' 2 10 DC H6 . 2.110 4.270 3.749 3.636 3.770 . 0 0 "[ . 1]" 1
76 2 10 DC H2' 2 10 DC H6 . . 2.300 2.252 2.226 2.262 . 0 0 "[ . 1]" 1
77 2 10 DC H3' 2 10 DC H6 . 2.850 3.890 3.842 3.779 3.919 0.029 7 0 "[ . 1]" 1
78 2 9 DT H2' 2 10 DC H5 . 2.840 3.480 3.493 3.473 3.504 0.024 8 0 "[ . 1]" 1
79 2 9 DT H6 2 10 DC H5 . 3.180 4.250 4.170 3.970 4.216 . 0 0 "[ . 1]" 1
80 2 9 DT M7 2 10 DC H5 . 4.050 5.180 4.239 3.876 4.294 0.174 7 0 "[ . 1]" 1
81 2 10 DC H2' 2 10 DC H5 . 3.570 5.450 4.279 4.263 4.298 . 0 0 "[ . 1]" 1
82 2 10 DC H1' 2 11 DA H8 . 3.280 4.920 4.914 4.808 4.933 0.013 3 0 "[ . 1]" 1
83 2 10 DC H2'' 2 11 DA H8 . 3.000 3.600 2.927 2.895 2.936 0.105 7 0 "[ . 1]" 1
84 2 10 DC H2' 2 11 DA H8 . 3.500 4.250 3.541 3.456 4.254 0.044 5 0 "[ . 1]" 1
85 2 10 DC H3' 2 11 DA H8 . 3.750 4.750 4.813 4.793 4.822 0.072 6 0 "[ . 1]" 1
86 2 11 DA H3' 2 11 DA H8 . 3.140 5.110 4.289 4.214 4.383 . 0 0 "[ . 1]" 1
87 2 12 DG H1' 2 12 DG H8 . 3.170 3.750 3.814 3.810 3.821 0.071 7 0 "[ . 1]" 1
88 2 12 DG H8 2 13 DT H6 . 3.950 5.650 5.310 5.228 5.420 . 0 0 "[ . 1]" 1
89 2 13 DT H2' 2 13 DT H6 . . 2.200 2.117 2.099 2.218 0.018 8 0 "[ . 1]" 1
90 2 12 DG H1' 2 13 DT M7 . 4.260 5.660 4.294 4.241 4.322 0.019 3 0 "[ . 1]" 1
91 2 12 DG H8 2 13 DT M7 . 3.610 4.080 2.997 2.934 3.070 0.676 8 10 [***-***+**] 1
92 2 13 DT H2' 2 13 DT M7 . 3.910 6.140 3.888 3.883 3.914 0.027 5 0 "[ . 1]" 1
93 1 4 DT H6 3 3 DC H1' . 3.000 4.000 11.123 10.840 11.297 7.297 5 10 [****+*-***] 1
94 1 4 DT M7 3 3 DC H6 . 4.000 5.800 9.373 9.271 9.428 3.628 5 10 [****+*-***] 1
95 1 4 DT M7 3 3 DC H5 . 3.000 4.000 8.439 8.368 8.498 4.498 3 10 [**+***-***] 1
96 1 5 DG H8 3 4 DT H1' . 3.160 4.000 11.394 11.225 11.564 7.564 9 10 [******-*+*] 1
97 3 4 DT H1' 3 4 DT H2'' . . 2.320 2.360 2.354 2.376 0.056 8 0 "[ . 1]" 1
98 3 4 DT H1' 3 4 DT H3' . 3.260 5.290 3.855 3.816 3.876 . 0 0 "[ . 1]" 1
99 3 3 DC H1' 3 4 DT H6 . 3.650 5.460 4.926 4.852 4.951 . 0 0 "[ . 1]" 1
100 3 4 DT H1' 3 4 DT H6 . 3.000 4.230 3.726 3.717 3.735 . 0 0 "[ . 1]" 1
101 3 4 DT H3' 3 4 DT H6 . 2.410 4.190 3.896 3.833 4.018 . 0 0 "[ . 1]" 1
102 3 3 DC H6 3 4 DT M7 . 3.450 3.680 2.960 2.778 3.077 0.672 4 3 "[ +. -* 1]" 1
103 3 3 DC H5 3 4 DT M7 . 3.130 3.620 3.158 2.897 3.346 0.233 8 0 "[ . 1]" 1
104 1 6 DA H8 3 5 DC H1' . 2.700 3.360 10.832 10.591 11.143 7.783 9 10 [******-*+*] 1
105 3 5 DC H1' 3 5 DC Q2' . 2.010 2.170 2.261 2.247 2.272 0.102 8 0 "[ . 1]" 1
106 3 4 DT H1' 3 5 DC H6 . 2.720 4.450 3.535 3.494 3.556 . 0 0 "[ . 1]" 1
107 3 4 DT H3' 3 5 DC H6 . 3.590 5.620 5.009 4.967 5.065 . 0 0 "[ . 1]" 1
108 3 5 DC H1' 3 5 DC H6 . 2.630 3.850 3.676 3.664 3.686 . 0 0 "[ . 1]" 1
109 3 5 DC Q2' 3 5 DC H6 . 2.250 2.700 2.314 2.301 2.330 . 0 0 "[ . 1]" 1
110 3 4 DT H1' 3 5 DC H5 . 4.070 5.450 4.698 4.509 4.901 . 0 0 "[ . 1]" 1
111 3 4 DT H6 3 5 DC H5 . 3.490 4.280 4.111 3.738 4.315 0.035 8 0 "[ . 1]" 1
112 3 5 DC H1' 3 6 DT H6 . 2.610 5.190 4.278 4.217 4.431 . 0 0 "[ . 1]" 1
113 3 5 DC H1' 3 6 DT M7 . 5.110 6.960 4.707 4.694 4.732 0.416 4 0 "[ . 1]" 1
114 3 5 DC Q2' 3 6 DT M7 . 3.350 4.000 2.356 2.340 2.379 1.010 7 10 [******+-**] 1
115 1 1 DG H1' 1 1 DG H2'' . 2.020 2.430 2.431 2.430 2.433 0.003 8 0 "[ . 1]" 1
116 1 1 DG H1' 1 1 DG H2' . 2.440 3.330 3.044 3.042 3.045 . 0 0 "[ . 1]" 1
117 1 1 DG H1' 1 1 DG H8 . 3.000 5.000 3.904 3.900 3.906 . 0 0 "[ . 1]" 1
118 1 1 DG H1' 1 2 DA H8 . 2.950 5.220 3.688 3.679 3.711 . 0 0 "[ . 1]" 1
119 1 1 DG H3' 1 1 DG H8 . 3.530 6.080 4.463 4.453 4.490 . 0 0 "[ . 1]" 1
120 1 1 DG H3' 1 2 DA H8 . 4.750 5.500 5.133 5.116 5.203 . 0 0 "[ . 1]" 1
121 1 2 DA H1' 1 2 DA H3' . 3.270 4.560 3.723 3.713 3.732 . 0 0 "[ . 1]" 1
122 1 2 DA H1' 1 2 DA H8 . 3.210 3.950 3.917 3.911 3.922 . 0 0 "[ . 1]" 1
123 1 2 DA H1' 1 3 DC H6 . 2.950 3.380 3.216 3.144 3.385 0.005 6 0 "[ . 1]" 1
124 1 2 DA H1' 1 3 DC H5 . 3.950 5.400 4.012 3.942 4.346 0.008 4 0 "[ . 1]" 1
125 1 3 DC H1' 1 3 DC H3' . 3.260 4.160 3.851 3.833 3.860 . 0 0 "[ . 1]" 1
126 1 3 DC H1' 1 3 DC H6 . 3.090 4.280 3.687 3.683 3.688 . 0 0 "[ . 1]" 1
127 1 3 DC H1' 1 4 DT M7 . 4.730 6.600 4.194 4.147 4.228 0.583 6 10 [***-*+****] 1
128 1 3 DC H2'' 1 3 DC H3' . 2.020 3.140 2.761 2.738 2.801 . 0 0 "[ . 1]" 1
129 1 3 DC H2'' 1 3 DC H6 . 2.490 4.640 3.785 3.769 3.801 . 0 0 "[ . 1]" 1
130 1 3 DC H2'' 1 4 DT H6 . 2.210 3.500 2.196 2.192 2.208 0.018 8 0 "[ . 1]" 1
131 1 3 DC H2'' 1 4 DT M7 . 2.500 4.500 2.938 2.926 2.949 . 0 0 "[ . 1]" 1
132 1 3 DC H2' 1 3 DC H3' . 2.100 2.550 2.247 2.220 2.256 . 0 0 "[ . 1]" 1
133 1 3 DC H2' 1 3 DC H6 . . 2.250 2.295 2.285 2.301 0.051 6 0 "[ . 1]" 1
134 1 3 DC H2' 1 3 DC H5 . 3.840 6.060 4.286 4.278 4.296 . 0 0 "[ . 1]" 1
135 1 3 DC H2' 1 4 DT H6 . 2.510 3.160 3.168 3.166 3.170 0.010 3 0 "[ . 1]" 1
136 1 3 DC H2' 1 4 DT M7 . 2.500 3.500 2.373 2.357 2.391 0.143 8 0 "[ . 1]" 1
137 1 2 DA H2'' 1 3 DC H6 . 2.500 3.000 2.467 2.463 2.470 0.037 8 0 "[ . 1]" 1
138 1 2 DA H2'' 1 3 DC H5 . 2.590 3.730 2.724 2.589 3.064 0.001 8 0 "[ . 1]" 1
139 1 2 DA H2' 1 3 DC H6 . 3.700 4.500 4.118 4.032 4.135 . 0 0 "[ . 1]" 1
140 1 2 DA H2' 1 3 DC H5 . 2.710 3.860 3.512 3.415 3.655 . 0 0 "[ . 1]" 1
141 1 4 DT H1' 1 4 DT H2' . 2.190 3.310 2.969 2.967 2.973 . 0 0 "[ . 1]" 1
142 1 4 DT H2'' 1 4 DT H6 . . 4.230 3.905 3.898 3.908 . 0 0 "[ . 1]" 1
143 1 4 DT H3' 1 4 DT H6 . 2.970 4.500 3.530 3.511 3.560 . 0 0 "[ . 1]" 1
144 1 5 DG H1' 1 5 DG H2'' . . 2.460 2.362 2.356 2.370 . 0 0 "[ . 1]" 1
145 1 5 DG H1' 1 5 DG H3' . 3.010 3.880 3.880 3.869 3.886 0.006 5 0 "[ . 1]" 1
146 1 5 DG H1' 1 6 DA H4' . 2.900 3.330 3.411 3.406 3.417 0.087 10 0 "[ . 1]" 1
147 1 5 DG H1' 1 6 DA H8 . 2.410 3.830 3.223 3.181 3.302 . 0 0 "[ . 1]" 1
148 1 6 DA H1' 1 6 DA H4' . 2.850 3.050 3.082 3.075 3.092 0.042 2 0 "[ . 1]" 1
149 1 6 DA H1' 1 6 DA H8 . 3.190 3.630 3.723 3.716 3.728 0.098 5 0 "[ . 1]" 1
150 1 6 DA H1' 1 6 DA H2 . 3.800 4.250 4.384 4.380 4.392 0.142 4 0 "[ . 1]" 1
151 1 6 DA H1' 1 7 DG H8 . 3.670 5.250 4.399 4.356 4.456 . 0 0 "[ . 1]" 1
152 1 5 DG H2' 1 6 DA H8 . 2.250 3.530 3.410 3.304 3.472 . 0 0 "[ . 1]" 1
153 1 6 DA H2'' 1 6 DA H8 . 3.020 4.420 4.346 4.337 4.364 . 0 0 "[ . 1]" 1
154 1 6 DA H2'' 1 7 DG H8 . 2.290 2.750 2.551 2.515 2.623 . 0 0 "[ . 1]" 1
155 1 6 DA H2' 1 6 DA H8 . 2.560 3.050 3.084 3.070 3.102 0.052 6 0 "[ . 1]" 1
156 1 6 DA H2' 1 7 DG H8 . 2.170 2.490 2.483 2.467 2.505 0.015 8 0 "[ . 1]" 1
157 1 6 DA H3' 1 6 DA H8 . 3.260 6.650 4.775 4.709 4.866 . 0 0 "[ . 1]" 1
158 1 6 DA H3' 1 7 DG H8 . 2.800 4.350 4.368 4.355 4.379 0.029 8 0 "[ . 1]" 1
159 1 7 DG H3' 1 7 DG H8 . 3.110 5.500 4.438 4.161 4.565 . 0 0 "[ . 1]" 1
160 1 7 DG H3' 1 8 DA H8 . 3.780 5.660 5.048 4.925 5.226 . 0 0 "[ . 1]" 1
161 1 8 DA H1' 1 8 DA H8 . 3.250 3.990 3.753 3.698 3.803 . 0 0 "[ . 1]" 1
162 1 8 DA H2'' 1 8 DA H8 . 3.310 4.580 4.398 4.384 4.407 . 0 0 "[ . 1]" 1
163 2 7 DT H1' 2 7 DT H2' . 2.050 3.070 3.032 2.997 3.047 . 0 0 "[ . 1]" 1
164 2 7 DT H3' 2 7 DT H6 . 2.790 5.070 3.969 3.750 4.084 . 0 0 "[ . 1]" 1
165 2 7 DT H3' 2 8 DC H6 . 3.680 6.180 4.755 4.723 4.906 . 0 0 "[ . 1]" 1
166 2 8 DC H1' 2 8 DC Q2' . 2.040 3.130 2.338 2.326 2.358 . 0 0 "[ . 1]" 1
167 2 8 DC H1' 2 9 DT M7 . 4.480 6.110 4.006 3.891 4.187 0.589 9 6 "[* * * -+*]" 1
168 2 7 DT H2'' 2 8 DC H6 . . 2.600 2.256 2.171 2.449 . 0 0 "[ . 1]" 1
169 2 7 DT H2'' 2 8 DC H5 . 2.340 3.880 3.513 3.417 3.705 . 0 0 "[ . 1]" 1
170 2 8 DC H3' 2 8 DC H6 . 2.800 4.710 4.123 3.983 4.301 . 0 0 "[ . 1]" 1
171 2 8 DC H3' 2 9 DT H6 . 3.250 4.780 4.744 4.653 4.821 0.041 2 0 "[ . 1]" 1
172 2 8 DC H3' 2 9 DT M7 . 3.220 5.000 3.925 3.903 3.945 . 0 0 "[ . 1]" 1
173 1 6 DA H2 2 9 DT H1' . 4.230 5.030 5.023 4.915 5.053 0.023 4 0 "[ . 1]" 1
174 2 9 DT H1' 2 9 DT H2' . 2.210 2.800 2.921 2.920 2.924 0.124 9 0 "[ . 1]" 1
175 2 9 DT H3' 2 9 DT H6 . 2.600 4.790 4.144 4.075 4.238 . 0 0 "[ . 1]" 1
176 2 9 DT H3' 2 10 DC H6 . 3.680 5.150 4.978 4.872 5.034 . 0 0 "[ . 1]" 1
177 2 9 DT H3' 2 10 DC H5 . 4.150 5.670 5.580 5.505 5.662 . 0 0 "[ . 1]" 1
178 2 9 DT H2'' 2 10 DC H6 . 2.010 2.520 2.276 2.185 2.304 . 0 0 "[ . 1]" 1
179 2 9 DT H2'' 2 10 DC H5 . 2.430 4.150 3.127 3.004 3.352 . 0 0 "[ . 1]" 1
180 2 11 DA H1' 2 11 DA H3' . 3.090 4.020 3.767 3.757 3.811 . 0 0 "[ . 1]" 1
181 2 11 DA H1' 2 11 DA H8 . 3.050 3.950 3.928 3.895 3.938 . 0 0 "[ . 1]" 1
182 2 11 DA H1' 2 12 DG H8 . 3.580 4.690 3.573 3.535 3.698 0.045 7 0 "[ . 1]" 1
183 2 11 DA H2'' 2 11 DA H8 . 2.320 4.480 3.654 3.533 3.733 . 0 0 "[ . 1]" 1
184 2 11 DA H2'' 2 12 DG H8 . 2.500 3.250 2.507 2.467 2.689 0.033 2 0 "[ . 1]" 1
185 2 11 DA H1' 2 11 DA H2'' . . 2.100 2.187 2.177 2.191 0.091 9 0 "[ . 1]" 1
186 2 11 DA H2' 2 11 DA H8 . . 2.350 2.309 2.178 2.354 0.004 6 0 "[ . 1]" 1
187 2 11 DA H2' 2 12 DG H8 . 3.300 4.500 3.495 3.362 3.570 . 0 0 "[ . 1]" 1
188 2 11 DA H2 2 12 DG H1' . 3.900 4.220 4.235 4.226 4.246 0.026 7 0 "[ . 1]" 1
189 2 12 DG Q2' 2 12 DG H8 . . 2.250 2.289 2.285 2.295 0.045 6 0 "[ . 1]" 1
190 2 12 DG Q2' 2 13 DT M7 . 3.370 3.500 2.244 2.235 2.248 1.135 8 10 [*******+-*] 1
191 2 13 DT H1' 2 13 DT H2' . 2.390 3.020 3.038 3.028 3.040 0.020 5 0 "[ . 1]" 1
192 2 13 DT H1' 2 13 DT H6 . 3.080 4.310 3.715 3.692 3.720 . 0 0 "[ . 1]" 1
193 2 12 DG Q2' 2 13 DT H6 . 2.500 2.850 2.404 2.393 2.470 0.107 7 0 "[ . 1]" 1
194 2 12 DG H3' 2 13 DT H6 . 3.800 5.440 4.849 4.828 4.979 . 0 0 "[ . 1]" 1
195 2 12 DG H3' 2 13 DT M7 . 3.930 4.770 3.851 3.850 3.854 0.080 7 0 "[ . 1]" 1
196 2 13 DT H3' 2 13 DT H6 . 3.000 5.090 4.116 4.106 4.134 . 0 0 "[ . 1]" 1
197 3 3 DC H3' 3 3 DC H6 . 3.030 3.370 2.737 2.602 2.799 0.428 8 0 "[ . 1]" 1
198 3 3 DC H3' 3 4 DT H6 . 2.480 3.030 3.736 3.725 3.747 0.717 3 10 [**+***-***] 1
199 3 3 DC H3' 3 4 DT M7 . 2.850 3.230 2.562 2.496 2.678 0.354 8 0 "[ . 1]" 1
200 3 3 DC H4' 3 3 DC H6 . 3.610 4.550 4.187 4.132 4.236 . 0 0 "[ . 1]" 1
201 3 4 DT H2' 3 5 DC H6 . . 3.710 3.477 3.315 3.677 . 0 0 "[ . 1]" 1
202 3 4 DT H2' 3 5 DC H5 . 2.770 3.610 3.672 3.595 3.748 0.138 7 0 "[ . 1]" 1
203 3 5 DC H3' 3 5 DC H6 . 2.610 4.270 3.666 3.600 3.760 . 0 0 "[ . 1]" 1
204 3 5 DC H3' 3 6 DT H6 . 3.750 4.760 4.363 4.322 4.464 . 0 0 "[ . 1]" 1
205 3 5 DC H3' 3 6 DT M7 . 3.020 3.400 3.928 3.912 3.940 0.540 1 10 [+*****-***] 1
206 3 6 DT H3' 3 6 DT H6 . 2.780 4.510 4.312 4.266 4.433 . 0 0 "[ . 1]" 1
207 1 2 DA H2' 1 2 DA H8 . . 2.600 2.391 2.379 2.413 . 0 0 "[ . 1]" 1
208 1 1 DG H2'' 1 2 DA H8 . . 3.500 2.425 2.408 2.485 . 0 0 "[ . 1]" 1
209 1 3 DC H1' 1 4 DT H6 . 3.000 5.000 4.012 3.976 4.060 . 0 0 "[ . 1]" 1
210 1 4 DT H1' 1 4 DT H6 . 3.000 5.000 3.816 3.810 3.821 . 0 0 "[ . 1]" 1
211 1 5 DG H1' 1 5 DG H8 . 3.000 5.000 3.969 3.965 3.971 . 0 0 "[ . 1]" 1
212 1 4 DT H1' 1 5 DG H8 . 3.000 5.000 4.823 4.809 4.837 . 0 0 "[ . 1]" 1
213 1 4 DT H3' 1 5 DG H8 . 3.000 5.000 4.194 4.167 4.204 . 0 0 "[ . 1]" 1
214 1 5 DG H2' 1 5 DG H8 . . 2.600 2.288 2.278 2.304 . 0 0 "[ . 1]" 1
215 1 4 DT H2'' 1 5 DG H8 . . 2.600 2.602 2.594 2.605 0.005 3 0 "[ . 1]" 1
216 3 4 DT H2' 3 4 DT H6 . . 2.600 2.200 2.160 2.223 . 0 0 "[ . 1]" 1
217 3 4 DT H2'' 3 5 DC H6 . . 2.600 2.295 2.245 2.331 . 0 0 "[ . 1]" 1
218 2 9 DT H1' 2 10 DC H6 . 3.000 5.000 3.287 3.128 3.399 . 0 0 "[ . 1]" 1
219 2 8 DC H1' 2 9 DT H6 . 3.000 5.000 3.940 3.631 4.419 . 0 0 "[ . 1]" 1
220 2 9 DT H1' 2 9 DT H6 . 3.000 5.000 3.711 3.699 3.730 . 0 0 "[ . 1]" 1
221 2 8 DC H1' 2 8 DC H6 . 3.000 5.000 3.757 3.732 3.768 . 0 0 "[ . 1]" 1
222 2 7 DT H1' 2 8 DC H6 . 3.000 5.000 3.808 3.572 4.191 . 0 0 "[ . 1]" 1
223 2 14 DC H2' 2 14 DC H6 . . 2.600 2.393 2.380 2.408 . 0 0 "[ . 1]" 1
224 2 13 DT H2'' 2 14 DC H6 . . 3.500 2.244 2.185 2.258 . 0 0 "[ . 1]" 1
225 2 7 DT H6 2 8 DC H5 . 3.000 5.000 4.133 3.932 4.479 . 0 0 "[ . 1]" 1
226 3 3 DC Q2' 3 4 DT H6 . 4.000 50.000 2.391 2.300 2.431 1.700 8 10 [******-+**] 1
227 1 1 DG H1' 1 2 DA H2'' . 4.500 50.000 6.040 6.025 6.078 . 0 0 "[ . 1]" 1
228 1 2 DA H1' 1 3 DC H2'' . 4.500 50.000 6.388 6.340 6.424 . 0 0 "[ . 1]" 1
229 1 2 DA H1' 1 3 DC H2' . 4.500 50.000 5.192 5.130 5.264 . 0 0 "[ . 1]" 1
230 1 4 DT H1' 1 5 DG H2'' . 4.500 50.000 7.248 7.178 7.283 . 0 0 "[ . 1]" 1
231 1 4 DT H1' 1 5 DG H2' . 4.500 50.000 6.131 6.082 6.155 . 0 0 "[ . 1]" 1
232 1 5 DG H1' 1 6 DA H2'' . 4.500 50.000 5.847 5.795 5.910 . 0 0 "[ . 1]" 1
233 1 5 DG H1' 1 6 DA H2' . 4.500 50.000 5.058 5.027 5.098 . 0 0 "[ . 1]" 1
234 1 6 DA H1' 1 7 DG Q2' . 4.500 50.000 5.229 5.127 5.435 . 0 0 "[ . 1]" 1
235 1 7 DG H1' 1 8 DA H2'' . 4.500 50.000 5.682 5.480 6.016 . 0 0 "[ . 1]" 1
236 1 7 DG H1' 1 8 DA H2' . 4.500 50.000 5.149 5.021 5.328 . 0 0 "[ . 1]" 1
237 2 7 DT H1' 2 8 DC Q2' . 4.500 50.000 5.121 4.878 5.568 . 0 0 "[ . 1]" 1
238 2 8 DC H1' 2 9 DT H2' . 4.500 50.000 5.637 5.258 6.189 . 0 0 "[ . 1]" 1
239 2 9 DT H1' 2 10 DC H2'' . 4.500 50.000 6.465 6.360 6.515 . 0 0 "[ . 1]" 1
240 2 9 DT H1' 2 10 DC H2' . 4.500 50.000 5.130 5.000 5.251 . 0 0 "[ . 1]" 1
241 2 10 DC H1' 2 11 DA H2'' . 4.500 50.000 6.746 6.618 7.171 . 0 0 "[ . 1]" 1
242 2 10 DC H1' 2 11 DA H2' . 4.500 50.000 5.832 5.667 6.096 . 0 0 "[ . 1]" 1
243 2 11 DA H1' 2 12 DG Q2' . 4.500 50.000 4.579 4.355 4.678 0.145 7 0 "[ . 1]" 1
244 2 12 DG H1' 2 13 DT H2' . 4.500 50.000 5.578 5.503 6.018 . 0 0 "[ . 1]" 1
245 3 4 DT H1' 3 5 DC Q2' . 4.500 50.000 4.997 4.930 5.116 . 0 0 "[ . 1]" 1
246 1 2 DA H2'' 1 3 DC H1' . 4.500 50.000 5.922 5.775 5.953 . 0 0 "[ . 1]" 1
247 1 2 DA H2' 1 3 DC H1' . 4.500 50.000 7.457 7.281 7.509 . 0 0 "[ . 1]" 1
248 1 4 DT H2'' 1 5 DG H1' . 4.500 50.000 4.644 4.572 4.695 . 0 0 "[ . 1]" 1
249 1 4 DT H2' 1 5 DG H1' . 4.500 50.000 5.949 5.877 6.002 . 0 0 "[ . 1]" 1
250 1 5 DG H2'' 1 6 DA H1' . 4.500 50.000 5.181 5.089 5.296 . 0 0 "[ . 1]" 1
251 1 5 DG H2' 1 6 DA H1' . 4.500 50.000 6.370 6.280 6.480 . 0 0 "[ . 1]" 1
252 2 7 DT H2' 2 8 DC H1' . 4.500 50.000 6.791 6.600 6.903 . 0 0 "[ . 1]" 1
253 2 9 DT H2'' 2 10 DC H1' . 4.500 50.000 5.659 5.447 5.840 . 0 0 "[ . 1]" 1
254 2 9 DT H2' 2 10 DC H1' . 4.500 50.000 7.247 7.008 7.457 . 0 0 "[ . 1]" 1
255 2 10 DC H2'' 2 11 DA H1' . 4.500 50.000 4.692 4.561 5.478 . 0 0 "[ . 1]" 1
256 2 10 DC H2' 2 11 DA H1' . 4.500 50.000 6.194 6.033 7.212 . 0 0 "[ . 1]" 1
257 1 2 DA H1' 1 3 DC H3' . 4.500 50.000 5.712 5.511 5.824 . 0 0 "[ . 1]" 1
258 1 4 DT H1' 1 5 DG H3' . 4.500 50.000 6.873 6.828 6.900 . 0 0 "[ . 1]" 1
259 1 5 DG H1' 1 6 DA H3' . 4.500 50.000 5.527 5.512 5.537 . 0 0 "[ . 1]" 1
260 1 7 DG H1' 1 8 DA H3' . 4.500 50.000 5.667 5.577 5.709 . 0 0 "[ . 1]" 1
261 2 7 DT H1' 2 8 DC H3' . 4.500 50.000 5.973 5.623 6.701 . 0 0 "[ . 1]" 1
262 2 8 DC H1' 2 9 DT H3' . 4.500 50.000 6.346 5.851 7.096 . 0 0 "[ . 1]" 1
263 2 10 DC H1' 2 11 DA H3' . 4.500 50.000 6.198 5.886 6.999 . 0 0 "[ . 1]" 1
264 3 5 DC H1' 3 6 DT H3' . 4.500 50.000 6.228 5.963 6.935 . 0 0 "[ . 1]" 1
265 3 4 DT H1' 3 5 DC H3' . 4.500 50.000 5.413 5.158 5.525 . 0 0 "[ . 1]" 1
266 3 3 DC H1' 3 4 DT H3' . 4.500 50.000 6.965 6.929 7.012 . 0 0 "[ . 1]" 1
267 1 4 DT H3' 3 3 DC H1' . 4.500 50.000 9.991 9.745 10.190 . 0 0 "[ . 1]" 1
268 2 8 DC H5 3 3 DC H5 . 4.500 50.000 8.045 7.827 8.464 . 0 0 "[ . 1]" 1
269 2 8 DC Q4 3 3 DC H5 . 4.500 50.000 4.971 4.826 5.287 . 0 0 "[ . 1]" 1
270 2 8 DC H5 3 3 DC Q4 . 4.500 50.000 5.381 5.268 5.675 . 0 0 "[ . 1]" 1
271 1 4 DT H2' 3 3 DC H1' . 5.000 50.000 9.078 8.831 9.261 . 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 201
_Distance_constraint_stats_list.Viol_count 712
_Distance_constraint_stats_list.Viol_total 2408.874
_Distance_constraint_stats_list.Viol_max 5.794
_Distance_constraint_stats_list.Viol_rms 0.5415
_Distance_constraint_stats_list.Viol_average_all_restraints 0.1198
_Distance_constraint_stats_list.Viol_average_violations_only 0.3383
_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 7 DG 86.024 5.794 9 10 [****-***+*]
1 8 DA 31.541 3.089 4 10 [**-+******]
1 9 DG 0.715 0.054 8 0 "[ . 1]"
1 10 DA 3.427 0.150 4 0 "[ . 1]"
1 11 DC 2.606 0.073 2 0 "[ . 1]"
1 12 DG 22.758 1.095 4 10 [***+*****-]
1 13 DT 21.828 1.095 4 10 [***+*****-]
1 14 DA 1.444 0.096 10 0 "[ . 1]"
2 1 DT 3.401 0.104 10 0 "[ . 1]"
2 2 DA 4.191 0.104 10 0 "[ . 1]"
2 3 DC 5.601 0.143 9 0 "[ . 1]"
2 4 DG 20.659 1.585 8 10 [-******+**]
2 5 DT 39.244 1.585 8 10 [*******+**]
2 6 DC 29.114 1.928 4 10 [***+***-**]
2 7 DT 3.930 0.244 8 0 "[ . 1]"
2 8 DC 17.788 1.714 2 10 [*+*****-**]
3 4 DT 0.000 0.000 . 0 "[ . 1]"
3 5 DC 41.949 1.928 4 10 [***+***-**]
3 6 DT 134.454 5.794 9 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 9 DG H1 2 6 DC Q4 . . 3.500 3.247 2.929 3.374 . 0 0 "[ . 1]" 2
2 1 9 DG H1 1 10 DA H2 . . 3.500 3.514 3.510 3.523 0.023 6 0 "[ . 1]" 2
3 1 8 DA H2 1 9 DG H1 . 3.000 5.000 5.036 5.021 5.054 0.054 8 0 "[ . 1]" 2
4 1 10 DA H61 2 5 DT H3 . . 3.500 2.507 2.384 2.918 . 0 0 "[ . 1]" 2
5 1 10 DA H2 2 5 DT H3 . . 3.000 2.956 2.681 3.018 0.018 4 0 "[ . 1]" 2
6 1 11 DC H41 2 4 DG H1 . . 3.500 3.404 3.362 3.467 . 0 0 "[ . 1]" 2
7 1 10 DA H2 2 4 DG H1 . 3.000 5.000 4.056 3.891 4.356 . 0 0 "[ . 1]" 2
8 1 12 DG H1 2 3 DC H42 . . 3.500 3.584 3.578 3.592 0.092 4 0 "[ . 1]" 2
9 1 12 DG H1 2 2 DA H2 . 3.000 5.000 4.717 4.676 4.816 . 0 0 "[ . 1]" 2
10 1 13 DT H3 2 2 DA H2 . . 3.000 3.009 3.009 3.010 0.010 9 0 "[ . 1]" 2
11 1 13 DT H3 1 14 DA H2 . 3.000 5.000 3.384 3.365 3.436 . 0 0 "[ . 1]" 2
12 2 1 DT H3 2 2 DA H2 . 3.000 5.000 5.014 5.012 5.015 0.015 1 0 "[ . 1]" 2
13 1 14 DA H2 2 1 DT H3 . . 3.500 3.090 3.084 3.098 . 0 0 "[ . 1]" 2
14 1 8 DA H8 3 5 DC N3 . 3.000 6.500 3.426 3.363 3.559 . 0 0 "[ . 1]" 2
15 1 8 DA H8 3 6 DT H3 . . 3.500 6.477 6.399 6.589 3.089 4 10 [**-+******] 2
16 2 8 DC Q4 3 5 DC Q4 . . 5.000 6.611 6.509 6.714 1.714 2 10 [*+*****-**] 2
17 3 5 DC Q4 3 6 DT M7 . 3.000 6.500 3.836 3.767 3.922 . 0 0 "[ . 1]" 2
18 2 7 DT M7 3 5 DC Q4 . 3.000 6.500 6.231 6.101 6.304 . 0 0 "[ . 1]" 2
19 1 7 DG Q2' 3 6 DT H3 . 3.000 5.000 7.988 7.897 8.128 3.128 4 10 [***+-*****] 2
20 1 8 DA H2' 1 8 DA H8 . 2.650 3.000 3.097 3.069 3.132 0.132 7 0 "[ . 1]" 2
21 1 8 DA H3' 1 8 DA H8 . 3.490 5.810 4.859 4.694 5.103 . 0 0 "[ . 1]" 2
22 1 8 DA H2' 1 9 DG H8 . 2.160 2.530 2.342 2.242 2.452 . 0 0 "[ . 1]" 2
23 1 8 DA H3' 1 9 DG H8 . 2.870 5.830 4.154 4.015 4.282 . 0 0 "[ . 1]" 2
24 1 8 DA H8 1 9 DG H8 . 2.590 5.160 4.622 4.575 4.711 . 0 0 "[ . 1]" 2
25 1 9 DG H3' 1 9 DG H8 . 2.630 5.410 4.512 4.486 4.547 . 0 0 "[ . 1]" 2
26 1 9 DG H8 1 10 DA H8 . 2.270 4.410 4.233 4.169 4.326 . 0 0 "[ . 1]" 2
27 1 10 DA H8 1 11 DC H6 . 3.520 5.360 5.267 4.878 5.378 0.018 6 0 "[ . 1]" 2
28 1 11 DC H3' 1 11 DC H6 . 2.080 4.890 3.865 3.800 3.897 . 0 0 "[ . 1]" 2
29 1 10 DA H8 1 11 DC H5 . 2.720 4.530 3.951 3.920 3.977 . 0 0 "[ . 1]" 2
30 1 11 DC H3' 1 12 DG H8 . 3.510 4.600 4.659 4.646 4.668 0.068 2 0 "[ . 1]" 2
31 1 12 DG H3' 1 12 DG H8 . 2.650 4.490 4.321 4.313 4.325 . 0 0 "[ . 1]" 2
32 1 12 DG Q2' 1 13 DT H6 . 2.480 3.630 2.369 2.342 2.387 0.138 4 0 "[ . 1]" 2
33 1 12 DG H3' 1 13 DT H6 . 3.360 6.000 5.195 5.154 5.217 . 0 0 "[ . 1]" 2
34 1 13 DT H3' 1 13 DT H6 . 2.280 4.490 4.013 3.996 4.046 . 0 0 "[ . 1]" 2
35 1 12 DG Q2' 1 13 DT M7 . 3.360 3.800 2.324 2.265 2.356 1.095 4 10 [***+*-****] 2
36 1 12 DG H3' 1 13 DT M7 . 4.440 6.410 4.547 4.473 4.585 . 0 0 "[ . 1]" 2
37 1 12 DG H8 1 13 DT M7 . 3.470 3.900 2.763 2.749 2.779 0.721 4 10 [***+*****-] 2
38 1 13 DT H2'' 1 14 DA H8 . 3.000 4.200 2.987 2.985 2.990 0.015 10 0 "[ . 1]" 2
39 1 13 DT H3' 1 14 DA H8 . 4.320 6.000 4.820 4.813 4.832 . 0 0 "[ . 1]" 2
40 1 13 DT H6 1 14 DA H8 . 4.010 6.130 5.059 4.998 5.085 . 0 0 "[ . 1]" 2
41 1 14 DA H2' 1 14 DA H8 . . 2.280 2.216 2.211 2.224 . 0 0 "[ . 1]" 2
42 1 14 DA H3' 1 14 DA H8 . 2.240 5.960 4.582 4.569 4.598 . 0 0 "[ . 1]" 2
43 2 1 DT H2'' 2 1 DT H6 . . 5.010 3.372 3.363 3.377 . 0 0 "[ . 1]" 2
44 2 1 DT H4' 2 1 DT H6 . 3.920 5.450 4.864 4.855 4.875 . 0 0 "[ . 1]" 2
45 2 1 DT H2'' 2 2 DA H8 . 2.910 4.130 2.910 2.906 2.918 0.004 4 0 "[ . 1]" 2
46 2 1 DT H4' 2 2 DA H8 . 3.400 4.560 4.629 4.628 4.630 0.070 1 0 "[ . 1]" 2
47 2 1 DT H6 2 2 DA H8 . 4.100 6.220 6.268 6.266 6.271 0.051 7 0 "[ . 1]" 2
48 2 2 DA H2'' 2 2 DA H8 . 2.320 3.900 3.637 3.636 3.639 . 0 0 "[ . 1]" 2
49 2 2 DA H3' 2 2 DA H8 . 2.560 5.420 4.450 4.444 4.466 . 0 0 "[ . 1]" 2
50 2 2 DA H2'' 2 3 DC H6 . 2.600 3.400 2.568 2.565 2.570 0.035 9 0 "[ . 1]" 2
51 2 2 DA H3' 2 3 DC H6 . 4.320 6.440 5.317 5.312 5.321 . 0 0 "[ . 1]" 2
52 2 2 DA H8 2 3 DC H6 . 3.100 6.380 4.442 4.413 4.463 . 0 0 "[ . 1]" 2
53 2 2 DA H2'' 2 3 DC H5 . 2.820 4.140 3.872 3.853 3.897 . 0 0 "[ . 1]" 2
54 2 2 DA H8 2 3 DC H5 . 3.290 5.030 3.486 3.464 3.500 . 0 0 "[ . 1]" 2
55 2 3 DC H2'' 2 4 DG H8 . 2.750 3.800 2.634 2.630 2.637 0.120 3 0 "[ . 1]" 2
56 2 4 DG H8 2 5 DT H6 . 3.020 4.750 4.684 4.578 4.775 0.025 6 0 "[ . 1]" 2
57 2 4 DG H8 2 5 DT M7 . 2.920 3.840 2.875 2.813 2.954 0.107 6 0 "[ . 1]" 2
58 1 10 DA H2 2 6 DC H1' . 3.550 4.000 3.639 3.544 3.789 0.006 3 0 "[ . 1]" 2
59 2 5 DT H6 2 6 DC H5 . 3.320 5.010 3.711 3.612 3.917 . 0 0 "[ . 1]" 2
60 2 5 DT M7 2 6 DC H5 . 4.210 5.270 3.348 3.282 3.654 0.928 6 10 [*****+*-**] 2
61 2 7 DT H2' 2 7 DT H6 . . 2.250 2.257 2.205 2.341 0.091 8 0 "[ . 1]" 2
62 2 6 DC H1' 2 7 DT M7 . 3.510 6.230 4.267 4.103 4.323 . 0 0 "[ . 1]" 2
63 2 6 DC H5 2 7 DT M7 . 3.210 4.040 3.023 2.992 3.084 0.218 9 0 "[ . 1]" 2
64 2 7 DT H2' 2 7 DT M7 . 3.410 5.630 3.958 3.929 4.021 . 0 0 "[ . 1]" 2
65 2 8 DC H1' 2 8 DC H3' . 2.410 4.480 3.762 3.753 3.780 . 0 0 "[ . 1]" 2
66 1 7 DG H8 3 6 DT H1' . 3.250 4.860 10.475 10.347 10.654 5.794 9 10 [********+-] 2
67 3 6 DT H1' 3 6 DT H2' . 2.200 3.310 3.037 3.034 3.040 . 0 0 "[ . 1]" 2
68 3 6 DT H1' 3 6 DT H3' . 2.630 4.300 3.678 3.670 3.690 . 0 0 "[ . 1]" 2
69 3 6 DT H1' 3 6 DT H6 . 3.000 4.500 3.737 3.732 3.740 . 0 0 "[ . 1]" 2
70 3 6 DT H2' 3 6 DT H6 . . 2.400 2.291 2.212 2.579 0.179 9 0 "[ . 1]" 2
71 2 5 DT M7 3 6 DT M7 . 3.860 4.550 5.729 5.498 5.902 1.352 7 10 [******+-**] 2
72 3 5 DC H6 3 6 DT M7 . 3.310 3.900 2.900 2.877 2.923 0.433 6 0 "[ . 1]" 2
73 1 8 DA H1' 1 8 DA H2' . . 3.390 2.997 2.987 3.003 . 0 0 "[ . 1]" 2
74 1 8 DA H1' 1 8 DA H3' . 2.510 4.260 3.787 3.699 3.837 . 0 0 "[ . 1]" 2
75 1 8 DA H1' 1 8 DA H4' . 2.460 3.140 3.162 3.081 3.191 0.051 4 0 "[ . 1]" 2
76 1 8 DA H2'' 1 9 DG H8 . . 2.910 2.371 2.280 2.558 . 0 0 "[ . 1]" 2
77 1 9 DG H1' 1 9 DG H3' . 2.790 3.910 3.763 3.753 3.789 . 0 0 "[ . 1]" 2
78 1 9 DG H1' 1 10 DA H8 . 2.630 5.310 4.134 4.078 4.258 . 0 0 "[ . 1]" 2
79 1 9 DG H2'' 1 9 DG H8 . 2.430 4.000 3.950 3.924 3.987 . 0 0 "[ . 1]" 2
80 1 9 DG H2'' 1 10 DA H8 . 2.120 2.520 2.460 2.382 2.525 0.005 4 0 "[ . 1]" 2
81 1 9 DG H2' 1 9 DG H8 . 2.160 2.610 2.620 2.611 2.630 0.020 4 0 "[ . 1]" 2
82 1 9 DG H2' 1 10 DA H8 . 2.700 3.100 3.101 3.006 3.117 0.017 3 0 "[ . 1]" 2
83 1 10 DA H1' 1 10 DA H8 . 3.020 3.750 3.837 3.827 3.842 0.092 9 0 "[ . 1]" 2
84 1 10 DA H1' 1 10 DA H2 . 3.640 4.000 4.142 4.140 4.150 0.150 4 0 "[ . 1]" 2
85 1 10 DA H1' 1 11 DC H6 . 3.100 5.140 3.404 3.213 4.129 . 0 0 "[ . 1]" 2
86 1 10 DA H1' 1 11 DC H5 . 3.890 5.800 4.139 3.884 5.099 0.006 6 0 "[ . 1]" 2
87 1 10 DA H2' 1 10 DA H8 . 2.080 2.460 2.487 2.477 2.515 0.055 4 0 "[ . 1]" 2
88 1 10 DA H2' 1 11 DC H5 . 2.470 3.580 3.589 3.585 3.598 0.018 7 0 "[ . 1]" 2
89 1 11 DC H1' 1 11 DC H3' . 2.590 4.420 3.812 3.796 3.820 . 0 0 "[ . 1]" 2
90 1 11 DC H1' 1 11 DC H4' . 2.350 2.850 2.818 2.598 2.875 0.025 8 0 "[ . 1]" 2
91 1 11 DC H1' 1 11 DC H6 . 3.200 4.910 3.708 3.696 3.732 . 0 0 "[ . 1]" 2
92 1 10 DA H2'' 1 11 DC H6 . 2.450 2.800 2.419 2.399 2.427 0.051 7 0 "[ . 1]" 2
93 1 10 DA H2'' 1 11 DC H5 . . 4.390 2.909 2.661 3.843 . 0 0 "[ . 1]" 2
94 1 10 DA H3' 1 11 DC H6 . 3.520 5.800 4.879 4.844 4.967 . 0 0 "[ . 1]" 2
95 1 11 DC H2' 1 11 DC H6 . . 2.290 2.320 2.311 2.326 0.036 5 0 "[ . 1]" 2
96 1 11 DC H2' 1 11 DC H5 . 2.700 4.830 4.300 4.287 4.332 . 0 0 "[ . 1]" 2
97 1 11 DC H2' 1 12 DG H8 . 3.500 4.500 3.465 3.459 3.471 0.041 9 0 "[ . 1]" 2
98 1 12 DG H1' 1 12 DG Q2' . . 2.180 2.184 2.183 2.187 0.007 7 0 "[ . 1]" 2
99 1 12 DG H1' 1 12 DG H3' . 2.740 4.350 3.771 3.760 3.776 . 0 0 "[ . 1]" 2
100 1 12 DG H1' 1 12 DG H4' . 2.600 3.020 3.032 3.024 3.056 0.036 7 0 "[ . 1]" 2
101 1 12 DG H1' 1 12 DG H8 . 2.340 4.930 3.911 3.909 3.913 . 0 0 "[ . 1]" 2
102 1 12 DG H1' 1 13 DT H6 . 2.370 4.620 3.298 3.284 3.308 . 0 0 "[ . 1]" 2
103 1 11 DC H2'' 1 12 DG H8 . 2.600 3.130 2.530 2.527 2.536 0.073 2 0 "[ . 1]" 2
104 1 13 DT H1' 1 13 DT H2'' . . 2.170 2.241 2.240 2.243 0.073 8 0 "[ . 1]" 2
105 1 13 DT H1' 1 13 DT H3' . 2.750 4.010 3.730 3.722 3.733 . 0 0 "[ . 1]" 2
106 1 13 DT H1' 1 13 DT H6 . 2.510 4.200 3.709 3.707 3.712 . 0 0 "[ . 1]" 2
107 1 13 DT H1' 1 14 DA H8 . 3.840 6.350 5.060 5.057 5.062 . 0 0 "[ . 1]" 2
108 1 13 DT H2' 1 13 DT H6 . . 2.120 2.187 2.179 2.190 0.070 3 0 "[ . 1]" 2
109 1 13 DT H2' 1 14 DA H8 . 3.500 5.210 3.497 3.494 3.499 0.006 4 0 "[ . 1]" 2
110 1 14 DA H1' 1 14 DA H2' . 2.180 3.420 3.039 3.039 3.040 . 0 0 "[ . 1]" 2
111 1 14 DA H1' 1 14 DA H3' . 3.340 4.890 3.733 3.725 3.741 . 0 0 "[ . 1]" 2
112 1 14 DA H1' 1 14 DA H8 . 2.080 3.630 3.724 3.720 3.726 0.096 10 0 "[ . 1]" 2
113 1 14 DA H2'' 1 14 DA H8 . . 4.390 3.136 3.111 3.151 . 0 0 "[ . 1]" 2
114 2 1 DT H1' 2 1 DT H2'' . . 2.280 2.356 2.356 2.357 0.077 10 0 "[ . 1]" 2
115 2 1 DT H1' 2 1 DT H4' . 2.300 2.870 2.419 2.416 2.421 . 0 0 "[ . 1]" 2
116 2 1 DT H1' 2 1 DT H6 . 2.850 4.300 3.687 3.686 3.689 . 0 0 "[ . 1]" 2
117 2 1 DT H1' 2 2 DA H8 . 4.000 4.670 3.897 3.896 3.898 0.104 10 0 "[ . 1]" 2
118 2 1 DT H2' 2 1 DT H6 . . 2.090 2.118 2.117 2.120 0.030 1 0 "[ . 1]" 2
119 2 1 DT H2' 2 2 DA H8 . 3.560 5.190 4.567 4.561 4.575 . 0 0 "[ . 1]" 2
120 2 1 DT H3' 2 1 DT H6 . 2.510 5.770 4.200 4.194 4.209 . 0 0 "[ . 1]" 2
121 2 1 DT H3' 2 2 DA H8 . 4.100 5.780 4.291 4.284 4.295 . 0 0 "[ . 1]" 2
122 2 2 DA H1' 2 2 DA H2'' . . 2.230 2.280 2.279 2.281 0.051 4 0 "[ . 1]" 2
123 2 2 DA H1' 2 2 DA H3' . 2.660 4.690 3.845 3.830 3.850 . 0 0 "[ . 1]" 2
124 2 2 DA H1' 2 2 DA H8 . 2.630 4.220 3.919 3.918 3.921 . 0 0 "[ . 1]" 2
125 2 2 DA H1' 2 3 DC H6 . 2.450 3.450 3.173 3.143 3.199 . 0 0 "[ . 1]" 2
126 2 2 DA H1' 2 3 DC H5 . 3.620 5.780 4.478 4.447 4.513 . 0 0 "[ . 1]" 2
127 2 2 DA H2' 2 2 DA H8 . . 2.340 2.283 2.280 2.290 . 0 0 "[ . 1]" 2
128 2 2 DA H2' 2 3 DC H6 . 3.500 4.500 3.732 3.711 3.749 . 0 0 "[ . 1]" 2
129 2 2 DA H2' 2 3 DC H5 . 2.750 3.970 3.980 3.978 3.981 0.011 8 0 "[ . 1]" 2
130 2 3 DC H1' 2 3 DC H2'' . . 2.280 2.305 2.300 2.309 0.029 9 0 "[ . 1]" 2
131 2 3 DC H1' 2 3 DC H4' . 2.370 2.850 2.675 2.660 2.698 . 0 0 "[ . 1]" 2
132 2 3 DC H1' 2 3 DC H6 . 2.840 4.440 3.718 3.712 3.724 . 0 0 "[ . 1]" 2
133 2 3 DC H1' 2 4 DG H8 . 2.400 4.260 4.281 4.276 4.287 0.027 6 0 "[ . 1]" 2
134 2 3 DC H2' 2 3 DC H6 . . 2.100 2.145 2.142 2.150 0.050 5 0 "[ . 1]" 2
135 2 3 DC H2' 2 3 DC H5 . 2.100 5.630 4.266 4.252 4.283 . 0 0 "[ . 1]" 2
136 2 3 DC H2' 2 4 DG H8 . 3.500 4.500 3.415 3.410 3.422 0.090 9 0 "[ . 1]" 2
137 2 3 DC H3' 2 3 DC H6 . 2.380 5.090 3.837 3.804 3.881 . 0 0 "[ . 1]" 2
138 2 3 DC H3' 2 4 DG H8 . 2.990 4.740 4.880 4.874 4.883 0.143 9 0 "[ . 1]" 2
139 2 4 DG Q2' 2 4 DG H8 . . 2.240 2.256 2.250 2.260 0.020 1 0 "[ . 1]" 2
140 2 4 DG Q2' 2 5 DT M7 . 3.900 4.000 2.371 2.315 2.409 1.585 8 10 [-******+**] 2
141 2 4 DG H3' 2 4 DG H8 . 2.430 5.650 3.995 3.927 4.063 . 0 0 "[ . 1]" 2
142 2 4 DG H3' 2 5 DT H6 . 3.260 5.530 4.761 4.685 4.903 . 0 0 "[ . 1]" 2
143 2 4 DG H3' 2 5 DT M7 . 4.080 5.000 3.981 3.956 3.999 0.124 8 0 "[ . 1]" 2
144 2 5 DT H2' 2 5 DT H6 . . 2.190 2.230 2.210 2.261 0.071 3 0 "[ . 1]" 2
145 2 5 DT H3' 2 5 DT H6 . 2.350 5.310 3.997 3.859 4.160 . 0 0 "[ . 1]" 2
146 2 5 DT H3' 2 6 DC H5 . 2.950 5.540 5.545 5.503 5.561 0.021 9 0 "[ . 1]" 2
147 2 4 DG H1' 2 5 DT M7 . 4.420 6.370 4.510 4.456 4.556 . 0 0 "[ . 1]" 2
148 2 5 DT H2'' 2 6 DC H5 . . 4.000 3.712 3.543 3.827 . 0 0 "[ . 1]" 2
149 1 8 DA H2 2 8 DC H1' . 3.050 3.700 3.711 3.706 3.720 0.020 8 0 "[ . 1]" 2
150 3 5 DC Q2' 3 6 DT H6 . 2.100 2.980 2.180 2.133 2.303 . 0 0 "[ . 1]" 2
151 1 14 DA H1' 2 2 DA H2 . 4.050 5.050 5.076 5.074 5.078 0.028 10 0 "[ . 1]" 2
152 2 2 DA H1' 2 2 DA H2 . 3.620 4.390 4.446 4.443 4.447 0.057 3 0 "[ . 1]" 2
153 2 5 DT H6 2 6 DC H6 . 2.260 4.800 4.523 4.404 4.808 0.008 8 0 "[ . 1]" 2
154 2 7 DT H1' 2 8 DC H5 . 3.150 5.060 4.883 4.711 5.095 0.035 6 0 "[ . 1]" 2
155 2 5 DT H1' 2 6 DC H5 . 3.420 5.390 5.030 4.865 5.275 . 0 0 "[ . 1]" 2
156 2 6 DC H3' 2 7 DT M7 . 2.890 4.590 3.659 3.647 3.679 . 0 0 "[ . 1]" 2
157 1 14 DA H1' 1 14 DA H2 . 4.070 5.050 4.579 4.574 4.588 . 0 0 "[ . 1]" 2
158 2 6 DC H2'' 2 7 DT M7 . 3.000 4.520 3.087 2.756 3.201 0.244 8 0 "[ . 1]" 2
159 2 6 DC H2' 2 7 DT M7 . 2.010 3.500 2.149 2.100 2.165 . 0 0 "[ . 1]" 2
160 2 7 DT H3' 2 8 DC H5 . 2.970 5.400 5.551 5.535 5.562 0.162 10 0 "[ . 1]" 2
161 1 8 DA H1' 1 9 DG H8 . 3.000 5.000 4.330 4.182 4.561 . 0 0 "[ . 1]" 2
162 1 9 DG H3' 1 10 DA H8 . 3.000 5.000 4.957 4.811 5.004 0.004 5 0 "[ . 1]" 2
163 1 10 DA H3' 1 10 DA H8 . 3.000 5.000 4.633 4.257 4.727 . 0 0 "[ . 1]" 2
164 2 4 DG H1' 2 4 DG H8 . 3.000 5.000 3.903 3.897 3.911 . 0 0 "[ . 1]" 2
165 2 4 DG H1' 2 5 DT H6 . 3.000 5.000 4.142 4.066 4.279 . 0 0 "[ . 1]" 2
166 2 6 DC H1' 2 6 DC H6 . 3.000 5.000 3.703 3.692 3.720 . 0 0 "[ . 1]" 2
167 2 6 DC H2' 2 6 DC H6 . . 2.600 2.625 2.613 2.633 0.033 10 0 "[ . 1]" 2
168 2 5 DT H2'' 2 6 DC H6 . . 3.500 2.216 2.134 2.322 . 0 0 "[ . 1]" 2
169 2 5 DT H3' 2 6 DC H6 . 3.000 5.000 4.741 4.537 4.965 . 0 0 "[ . 1]" 2
170 2 7 DT H1' 2 7 DT H6 . 3.000 5.000 3.724 3.672 3.743 . 0 0 "[ . 1]" 2
171 2 6 DC H1' 2 7 DT H6 . 3.000 5.000 4.296 4.142 4.665 . 0 0 "[ . 1]" 2
172 2 6 DC H3' 2 7 DT H6 . 3.000 5.000 4.364 4.225 4.705 . 0 0 "[ . 1]" 2
173 2 6 DC H2'' 2 7 DT H6 . . 3.500 2.290 2.129 2.707 . 0 0 "[ . 1]" 2
174 1 12 DG H1' 1 13 DT M7 . 4.000 6.000 3.843 3.811 3.867 0.189 4 0 "[ . 1]" 2
175 2 5 DT H2' 2 5 DT M7 . 3.000 5.000 3.947 3.928 3.964 . 0 0 "[ . 1]" 2
176 2 3 DC H2'' 2 3 DC H6 . 3.000 5.000 3.624 3.611 3.641 . 0 0 "[ . 1]" 2
177 3 5 DC H3' 3 6 DT H1' . 5.000 60.000 7.200 7.176 7.210 . 0 0 "[ . 1]" 2
178 1 8 DA H1' 1 9 DG H3' . 5.000 60.000 6.405 6.119 6.968 . 0 0 "[ . 1]" 2
179 1 11 DC H1' 1 12 DG H3' . 5.000 60.000 6.509 6.419 6.800 . 0 0 "[ . 1]" 2
180 1 12 DG H1' 1 13 DT H3' . 5.000 60.000 5.128 5.110 5.142 . 0 0 "[ . 1]" 2
181 1 13 DT H1' 1 14 DA H3' . 5.000 60.000 6.206 6.173 6.220 . 0 0 "[ . 1]" 2
182 2 1 DT H1' 2 2 DA H3' . 5.000 60.000 6.860 6.853 6.870 . 0 0 "[ . 1]" 2
183 2 2 DA H1' 2 3 DC H3' . 5.000 60.000 5.065 5.049 5.083 . 0 0 "[ . 1]" 2
184 2 3 DC H1' 2 4 DG H3' . 5.000 60.000 5.977 5.913 6.039 . 0 0 "[ . 1]" 2
185 2 6 DC H1' 2 7 DT H3' . 5.000 60.000 6.610 6.114 7.591 . 0 0 "[ . 1]" 2
186 1 13 DT H1' 1 14 DA H4' . 5.000 60.000 4.991 4.990 4.992 0.010 10 0 "[ . 1]" 2
187 1 8 DA H1' 1 9 DG H2' . 4.500 60.000 5.908 5.691 6.324 . 0 0 "[ . 1]" 2
188 1 11 DC H1' 1 12 DG Q2' . 4.500 60.000 5.547 5.498 5.711 . 0 0 "[ . 1]" 2
189 1 12 DG H1' 1 13 DT H2' . 4.500 60.000 4.661 4.625 4.676 . 0 0 "[ . 1]" 2
190 2 1 DT H1' 2 2 DA H2' . 4.500 60.000 5.519 5.516 5.525 . 0 0 "[ . 1]" 2
191 2 2 DA H1' 2 3 DC H2' . 4.500 60.000 4.510 4.497 4.529 0.003 4 0 "[ . 1]" 2
192 2 3 DC H1' 2 4 DG Q2' . 4.500 60.000 5.245 5.213 5.287 . 0 0 "[ . 1]" 2
193 2 6 DC H1' 2 7 DT H2' . 4.500 60.000 5.881 5.701 6.563 . 0 0 "[ . 1]" 2
194 2 8 DC H5 3 4 DT M7 . 5.000 60.000 9.170 8.975 9.468 . 0 0 "[ . 1]" 2
195 2 6 DC Q4 3 5 DC Q4 . 4.500 60.000 2.704 2.572 2.796 1.928 4 10 [-**+******] 2
196 2 6 DC H5 3 5 DC H5 . 4.500 60.000 8.288 8.199 8.486 . 0 0 "[ . 1]" 2
197 2 5 DT M7 3 5 DC H5 . 5.000 60.000 4.880 4.528 5.098 0.472 8 0 "[ . 1]" 2
198 1 7 DG H3' 3 6 DT H1' . 4.500 60.000 9.814 9.625 10.015 . 0 0 "[ . 1]" 2
199 1 8 DA H8 3 6 DT H1' . 4.500 60.000 6.579 6.460 6.789 . 0 0 "[ . 1]" 2
200 1 7 DG Q2' 3 6 DT H1' . 4.500 60.000 7.370 7.229 7.585 . 0 0 "[ . 1]" 2
201 3 5 DC Q2' 3 6 DT H1' . 4.500 60.000 4.257 4.229 4.269 0.271 9 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 31
_Distance_constraint_stats_list.Viol_count 113
_Distance_constraint_stats_list.Viol_total 2849.143
_Distance_constraint_stats_list.Viol_max 4.208
_Distance_constraint_stats_list.Viol_rms 1.5758
_Distance_constraint_stats_list.Viol_average_all_restraints 0.9191
_Distance_constraint_stats_list.Viol_average_violations_only 2.5214
_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 0.058 0.009 8 0 "[ . 1]"
1 2 DA 0.000 0.000 . 0 "[ . 1]"
1 3 DC 0.000 0.000 . 0 "[ . 1]"
1 4 DT 0.009 0.009 7 0 "[ . 1]"
1 5 DG 68.496 3.900 4 10 [***+**-***]
1 6 DA 74.917 4.208 4 10 [***+**-***]
1 7 DG 72.678 4.150 3 10 [**+***-***]
1 8 DA 68.718 4.001 8 10 [*******+*-]
1 9 DG 0.038 0.015 6 0 "[ . 1]"
2 6 DC 0.038 0.015 6 0 "[ . 1]"
2 7 DT 0.062 0.029 7 0 "[ . 1]"
2 8 DC 0.040 0.019 6 0 "[ . 1]"
2 9 DT 0.044 0.012 8 0 "[ . 1]"
2 10 DC 0.000 0.000 . 0 "[ . 1]"
2 11 DA 0.009 0.009 7 0 "[ . 1]"
2 12 DG 0.000 0.000 . 0 "[ . 1]"
2 13 DT 0.000 0.000 . 0 "[ . 1]"
2 14 DC 0.058 0.009 8 0 "[ . 1]"
3 3 DC 68.496 3.900 4 10 [***+**-***]
3 4 DT 74.872 4.208 4 10 [***+**-***]
3 5 DC 72.639 4.150 3 10 [**+***-***]
3 6 DT 68.656 4.001 8 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 DG N1 2 14 DC N3 . 2.850 3.050 3.023 3.018 3.027 . 0 0 "[ . 1]" 3
2 1 1 DG O6 2 14 DC N4 . 2.810 3.010 3.016 3.015 3.019 0.009 8 0 "[ . 1]" 3
3 1 1 DG N2 2 14 DC O2 . 2.800 3.000 2.970 2.960 2.973 . 0 0 "[ . 1]" 3
4 1 2 DA N1 2 13 DT N3 . 2.800 3.000 2.957 2.953 2.970 . 0 0 "[ . 1]" 3
5 1 2 DA N6 2 13 DT O4 . 2.850 3.050 3.035 3.020 3.044 . 0 0 "[ . 1]" 3
6 1 3 DC N3 2 12 DG N1 . 2.850 3.050 2.946 2.923 2.961 . 0 0 "[ . 1]" 3
7 1 3 DC N4 2 12 DG O6 . 2.810 3.010 2.946 2.918 2.980 . 0 0 "[ . 1]" 3
8 1 3 DC O2 2 12 DG N2 . 2.800 3.000 2.949 2.919 2.971 . 0 0 "[ . 1]" 3
9 1 4 DT N3 2 11 DA N1 . 2.800 3.000 2.948 2.935 2.969 . 0 0 "[ . 1]" 3
10 1 4 DT O4 2 11 DA N6 . 2.850 3.050 3.001 2.980 3.059 0.009 7 0 "[ . 1]" 3
11 1 5 DG N1 2 10 DC N3 . 2.850 3.050 2.998 2.973 3.010 . 0 0 "[ . 1]" 3
12 1 5 DG O6 2 10 DC N4 . 2.810 3.010 2.971 2.930 3.002 . 0 0 "[ . 1]" 3
13 1 5 DG N2 2 10 DC O2 . 2.800 3.000 2.966 2.921 2.983 . 0 0 "[ . 1]" 3
14 1 6 DA N1 2 9 DT N3 . 2.800 3.000 2.850 2.800 2.889 0.000 8 0 "[ . 1]" 3
15 1 6 DA N6 2 9 DT O4 . 2.850 3.050 3.049 3.028 3.062 0.012 8 0 "[ . 1]" 3
16 1 7 DG N1 2 8 DC N3 . 2.850 3.050 2.928 2.912 2.957 . 0 0 "[ . 1]" 3
17 1 7 DG O6 2 8 DC N4 . 2.810 3.010 2.851 2.831 2.888 . 0 0 "[ . 1]" 3
18 1 7 DG N2 2 8 DC O2 . 2.800 3.000 2.996 2.970 3.019 0.019 6 0 "[ . 1]" 3
19 1 8 DA N1 2 7 DT N3 . 2.800 3.000 2.929 2.867 2.958 . 0 0 "[ . 1]" 3
20 1 8 DA N6 2 7 DT O4 . 2.850 3.050 3.009 2.940 3.079 0.029 7 0 "[ . 1]" 3
21 1 9 DG N1 2 6 DC N3 . 2.850 3.050 2.950 2.921 2.983 . 0 0 "[ . 1]" 3
22 1 9 DG O6 2 6 DC N4 . 2.810 3.010 2.999 2.944 3.025 0.015 6 0 "[ . 1]" 3
23 1 9 DG N2 2 6 DC O2 . 2.800 3.000 2.946 2.910 2.985 . 0 0 "[ . 1]" 3
24 1 5 DG N7 3 3 DC N3 . 2.800 3.100 6.108 5.972 6.175 3.075 1 10 [+*****-***] 3
25 1 5 DG O6 3 3 DC N4 . 2.800 3.100 6.942 6.892 7.000 3.900 4 10 [***+**-***] 3
26 1 6 DA N7 3 4 DT N3 . 2.800 3.100 6.525 6.365 6.607 3.507 2 10 [*+****-***] 3
27 1 6 DA N6 3 4 DT O4 . 2.800 3.100 7.162 6.994 7.308 4.208 4 10 [***+***-**] 3
28 1 7 DG N7 3 5 DC N3 . 2.800 3.100 6.285 6.166 6.410 3.310 9 10 [******-*+*] 3
29 1 7 DG O6 3 5 DC N4 . 2.800 3.100 7.178 7.123 7.250 4.150 3 10 [**+***-***] 3
30 1 8 DA N7 3 6 DT N3 . 2.800 3.100 6.099 6.063 6.154 3.054 6 10 [*****+***-] 3
31 1 8 DA N6 3 6 DT O4 . 2.800 3.100 6.967 6.823 7.101 4.001 8 10 [*******+-*] 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 12
_Distance_constraint_stats_list.Viol_count 58
_Distance_constraint_stats_list.Viol_total 9.030
_Distance_constraint_stats_list.Viol_max 0.057
_Distance_constraint_stats_list.Viol_rms 0.0128
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0075
_Distance_constraint_stats_list.Viol_average_violations_only 0.0156
_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 10 DA 0.373 0.057 3 0 "[ . 1]"
1 11 DC 0.039 0.008 3 0 "[ . 1]"
1 12 DG 0.055 0.008 2 0 "[ . 1]"
1 13 DT 0.167 0.018 6 0 "[ . 1]"
1 14 DA 0.269 0.029 4 0 "[ . 1]"
2 1 DT 0.269 0.029 4 0 "[ . 1]"
2 2 DA 0.167 0.018 6 0 "[ . 1]"
2 3 DC 0.055 0.008 2 0 "[ . 1]"
2 4 DG 0.039 0.008 3 0 "[ . 1]"
2 5 DT 0.373 0.057 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 10 DA N1 2 5 DT N3 . 2.720 2.920 2.957 2.939 2.977 0.057 3 0 "[ . 1]" 4
2 1 10 DA N6 2 5 DT O4 . 2.850 3.050 2.924 2.872 3.004 . 0 0 "[ . 1]" 4
3 1 11 DC N3 2 4 DG N1 . 2.850 3.050 2.957 2.948 2.976 . 0 0 "[ . 1]" 4
4 1 11 DC N4 2 4 DG O6 . 2.810 3.010 2.958 2.940 3.000 . 0 0 "[ . 1]" 4
5 1 11 DC O2 2 4 DG N2 . 2.760 2.960 2.964 2.958 2.968 0.008 3 0 "[ . 1]" 4
6 1 12 DG N1 2 3 DC N3 . 2.850 3.050 2.974 2.968 2.985 . 0 0 "[ . 1]" 4
7 1 12 DG O6 2 3 DC N4 . 2.810 3.010 3.012 2.986 3.018 0.008 2 0 "[ . 1]" 4
8 1 12 DG N2 2 3 DC O2 . 2.760 2.960 2.958 2.951 2.968 0.008 7 0 "[ . 1]" 4
9 1 13 DT N3 2 2 DA N1 . 2.720 2.920 2.936 2.933 2.938 0.018 6 0 "[ . 1]" 4
10 1 13 DT O4 2 2 DA N6 . 2.850 3.050 3.051 3.049 3.051 0.001 2 0 "[ . 1]" 4
11 1 14 DA N1 2 1 DT N3 . 2.720 2.920 2.885 2.883 2.887 . 0 0 "[ . 1]" 4
12 1 14 DA N6 2 1 DT O4 . 2.850 3.050 3.077 3.076 3.079 0.029 4 0 "[ . 1]" 4
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