NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
388358 |
1n4b   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1n4b
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 216
_Distance_constraint_stats_list.Viol_count 105
_Distance_constraint_stats_list.Viol_total 8.401
_Distance_constraint_stats_list.Viol_max 1.100
_Distance_constraint_stats_list.Viol_rms 0.1276
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0389
_Distance_constraint_stats_list.Viol_average_violations_only 0.0800
_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 0.163 0.022 1 0 "[ ]"
1 2 DG 0.363 0.074 1 0 "[ ]"
1 3 DA 0.372 0.053 1 0 "[ ]"
1 4 DA 0.368 0.068 1 0 "[ ]"
1 5 DA 0.455 0.082 1 0 "[ ]"
1 6 DC 3.308 0.971 1 1 [+]
1 7 DT 4.497 1.100 1 1 [+]
1 8 DT 2.213 1.100 1 1 [+]
1 9 DT 0.728 0.296 1 0 "[ ]"
1 10 DC 0.294 0.060 1 0 "[ ]"
1 11 DG 0.116 0.036 1 0 "[ ]"
2 3 DA 0.000 0.000 . 0 "[ ]"
2 5 DA 0.000 0.000 . 0 "[ ]"
2 8 DT 0.000 0.000 . 0 "[ ]"
2 9 DT 0.000 0.000 . 0 "[ ]"
2 10 DC 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 2 DG H1' 1 3 DA H8 3.299 2.699 3.899 3.911 3.911 3.911 0.012 1 0 "[ ]" 1
2 1 2 DG H1' 1 2 DG H8 3.348 2.748 3.948 3.657 3.657 3.657 . 0 0 "[ ]" 1
3 1 3 DA H1' 1 3 DA H8 3.685 3.385 3.985 3.735 3.735 3.735 . 0 0 "[ ]" 1
4 1 3 DA H1' 1 4 DA H8 2.900 2.600 3.200 3.224 3.224 3.224 0.024 1 0 "[ ]" 1
5 1 4 DA H1' 1 5 DA H8 3.234 2.934 3.534 2.913 2.913 2.913 0.021 1 0 "[ ]" 1
6 1 10 DC H1' 1 11 DG H8 3.364 2.964 3.764 2.961 2.961 2.961 0.003 1 0 "[ ]" 1
7 1 1 DC H1' 1 2 DG H8 4.459 3.859 5.059 5.079 5.079 5.079 0.020 1 0 "[ ]" 1
8 1 5 DA H1' 1 5 DA H8 3.523 3.223 3.823 3.592 3.592 3.592 . 0 0 "[ ]" 1
9 1 11 DG H1' 1 11 DG H8 3.322 2.722 3.922 3.769 3.769 3.769 . 0 0 "[ ]" 1
10 1 1 DC H1' 1 1 DC H6 2.915 2.315 3.515 3.520 3.520 3.520 0.005 1 0 "[ ]" 1
11 1 1 DC H5 1 1 DC H6 2.302 2.002 2.602 2.535 2.535 2.535 . 0 0 "[ ]" 1
12 1 5 DA H2 1 6 DC H1' 3.780 3.400 4.160 3.762 3.762 3.762 . 0 0 "[ ]" 1
13 1 8 DT H1' 1 8 DT H6 3.208 2.708 3.708 3.506 3.506 3.506 . 0 0 "[ ]" 1
14 1 8 DT H1' 1 9 DT H6 3.470 3.170 3.770 3.762 3.762 3.762 . 0 0 "[ ]" 1
15 1 9 DT H1' 1 9 DT H6 3.173 2.573 3.773 3.494 3.494 3.494 . 0 0 "[ ]" 1
16 1 7 DT H1' 1 7 DT H6 3.476 3.176 3.776 3.624 3.624 3.624 . 0 0 "[ ]" 1
17 1 6 DC H1' 1 7 DT H6 3.468 2.868 4.068 4.069 4.069 4.069 0.001 1 0 "[ ]" 1
18 1 4 DA H1' 1 4 DA H2 4.410 3.810 5.010 4.579 4.579 4.579 . 0 0 "[ ]" 1
19 1 3 DA H1' 1 3 DA H2 3.987 3.387 4.287 4.307 4.307 4.307 0.020 1 0 "[ ]" 1
20 1 9 DT H6 1 10 DC H5 3.383 3.083 3.683 3.688 3.688 3.688 0.005 1 0 "[ ]" 1
21 1 5 DA H1' 1 6 DC H6 3.464 3.164 3.764 3.822 3.822 3.822 0.058 1 0 "[ ]" 1
22 1 6 DC H1' 1 6 DC H6 3.241 2.941 3.541 3.547 3.547 3.547 0.006 1 0 "[ ]" 1
23 1 10 DC H5 1 10 DC H6 2.408 2.108 2.708 2.453 2.453 2.453 . 0 0 "[ ]" 1
24 1 4 DA H1' 1 4 DA H8 3.000 2.200 3.800 3.619 3.619 3.619 . 0 0 "[ ]" 1
25 1 10 DC H1' 1 10 DC H6 3.497 3.197 3.797 3.616 3.616 3.616 . 0 0 "[ ]" 1
26 1 9 DT H1' 1 10 DC H6 3.371 2.796 3.671 3.700 3.700 3.700 0.029 1 0 "[ ]" 1
27 1 7 DT H1' 1 8 DT H6 3.251 2.451 4.051 4.064 4.064 4.064 0.013 1 0 "[ ]" 1
28 1 4 DA H2 1 5 DA H2 4.196 3.596 4.796 4.806 4.806 4.806 0.010 1 0 "[ ]" 1
29 1 7 DT H6 1 8 DT H6 3.670 2.970 4.270 4.277 4.277 4.277 0.007 1 0 "[ ]" 1
30 1 5 DA H8 1 6 DC H6 4.000 3.200 4.800 4.379 4.379 4.379 . 0 0 "[ ]" 1
31 1 3 DA H3' 1 3 DA H8 3.418 3.118 3.718 3.769 3.769 3.769 0.051 1 0 "[ ]" 1
32 1 4 DA H3' 1 4 DA H8 3.096 2.796 3.396 3.464 3.464 3.464 0.068 1 0 "[ ]" 1
33 1 5 DA H3' 1 5 DA H8 3.258 2.958 3.558 3.598 3.598 3.598 0.040 1 0 "[ ]" 1
34 1 4 DA H3' 1 5 DA H8 4.219 3.619 4.819 4.442 4.442 4.442 . 0 0 "[ ]" 1
35 1 2 DG H3' 1 2 DG H8 3.251 2.951 3.551 3.607 3.607 3.607 0.056 1 0 "[ ]" 1
36 1 10 DC H3' 1 11 DG H8 4.427 3.827 5.027 4.515 4.515 4.515 . 0 0 "[ ]" 1
37 1 11 DG H3' 1 11 DG H8 3.079 2.479 3.679 3.597 3.597 3.597 . 0 0 "[ ]" 1
38 1 1 DC H3' 1 2 DG H8 3.639 3.339 3.939 3.617 3.617 3.617 . 0 0 "[ ]" 1
39 1 10 DC H3' 1 10 DC H6 2.804 2.304 3.304 3.364 3.364 3.364 0.060 1 0 "[ ]" 1
40 1 8 DT H3' 1 8 DT H6 2.820 2.520 3.120 3.186 3.186 3.186 0.066 1 0 "[ ]" 1
41 1 9 DT H3' 1 9 DT H6 2.853 2.553 3.153 3.228 3.228 3.228 0.075 1 0 "[ ]" 1
42 1 7 DT H3' 1 7 DT H6 3.450 3.150 3.750 3.781 3.781 3.781 0.031 1 0 "[ ]" 1
43 1 6 DC H3' 1 7 DT H6 4.065 3.465 4.665 4.360 4.360 4.360 . 0 0 "[ ]" 1
44 1 6 DC H3' 1 6 DC H6 3.160 2.560 3.460 3.503 3.503 3.503 0.043 1 0 "[ ]" 1
45 1 6 DC H6 1 7 DT M7 3.400 2.800 4.000 2.790 2.790 2.790 0.010 1 0 "[ ]" 1
46 1 6 DC Q2' 1 6 DC H6 2.598 2.200 3.198 1.975 1.975 1.975 0.225 1 0 "[ ]" 1
47 1 5 DA H2' 1 6 DC H6 2.816 2.516 3.116 2.841 2.841 2.841 . 0 0 "[ ]" 1
48 1 5 DA H2'' 1 6 DC H6 2.836 2.536 3.136 2.454 2.454 2.454 0.082 1 0 "[ ]" 1
49 1 7 DT Q2' 1 7 DT H6 3.000 2.400 3.349 1.832 1.832 1.832 0.568 1 1 [+] 1
50 1 6 DC Q2' 1 7 DT H6 2.999 2.699 3.299 2.282 2.282 2.282 0.417 1 0 "[ ]" 1
51 1 7 DT H6 1 8 DT M7 3.200 2.600 3.800 2.965 2.965 2.965 . 0 0 "[ ]" 1
52 1 7 DT H6 1 7 DT M7 3.000 2.400 3.600 2.273 2.273 2.273 0.127 1 0 "[ ]" 1
53 1 9 DT H6 1 9 DT M7 3.000 2.400 3.600 2.466 2.466 2.466 . 0 0 "[ ]" 1
54 1 9 DT H2' 1 9 DT H6 2.314 2.014 2.614 2.208 2.208 2.208 . 0 0 "[ ]" 1
55 1 8 DT H2' 1 9 DT H6 2.842 2.542 3.142 3.185 3.185 3.185 0.043 1 0 "[ ]" 1
56 1 9 DT H2'' 1 9 DT H6 3.000 . 4.000 3.485 3.485 3.485 . 0 0 "[ ]" 1
57 1 8 DT H2'' 1 9 DT H6 2.662 2.062 2.962 2.046 2.046 2.046 0.016 1 0 "[ ]" 1
58 1 8 DT H2'' 1 8 DT H6 3.000 . 4.000 3.318 3.318 3.318 . 0 0 "[ ]" 1
59 1 7 DT Q2' 1 8 DT H6 2.495 2.195 2.795 2.145 2.145 2.145 0.050 1 0 "[ ]" 1
60 1 9 DT H2'' 1 10 DC H6 2.628 2.328 2.928 2.269 2.269 2.269 0.059 1 0 "[ ]" 1
61 1 1 DC H2' 1 1 DC H6 2.544 . 2.844 2.866 2.866 2.866 0.022 1 0 "[ ]" 1
62 1 10 DC H2' 1 10 DC H6 2.288 . 2.788 1.807 1.807 1.807 . 0 0 "[ ]" 1
63 1 8 DT H6 1 8 DT M7 3.000 2.700 3.600 2.456 2.456 2.456 0.244 1 0 "[ ]" 1
64 1 9 DT H2' 1 10 DC H6 2.523 2.223 2.823 2.855 2.855 2.855 0.032 1 0 "[ ]" 1
65 1 8 DT H2' 1 8 DT H6 2.234 . 2.834 1.981 1.981 1.981 . 0 0 "[ ]" 1
66 1 1 DC H2' 1 2 DG H8 3.105 2.805 3.405 2.788 2.788 2.788 0.017 1 0 "[ ]" 1
67 1 11 DG H2'' 1 11 DG H8 3.169 2.269 4.069 4.089 4.089 4.089 0.020 1 0 "[ ]" 1
68 1 11 DG H2' 1 11 DG H8 2.262 . 2.762 2.542 2.542 2.542 . 0 0 "[ ]" 1
69 1 2 DG H2' 1 2 DG H8 . 2.400 2.586 2.375 2.375 2.375 0.025 1 0 "[ ]" 1
70 1 3 DA H2' 1 3 DA H8 3.000 2.200 3.800 2.179 2.179 2.179 0.021 1 0 "[ ]" 1
71 1 4 DA H2' 1 4 DA H8 2.382 . 2.982 1.803 1.803 1.803 . 0 0 "[ ]" 1
72 1 3 DA H2'' 1 3 DA H8 3.000 2.200 3.800 3.680 3.680 3.680 . 0 0 "[ ]" 1
73 1 4 DA H2'' 1 4 DA H8 3.000 . 3.366 3.342 3.342 3.342 . 0 0 "[ ]" 1
74 1 3 DA H2'' 1 4 DA H8 2.585 2.285 2.885 2.262 2.262 2.262 0.023 1 0 "[ ]" 1
75 1 5 DA H2'' 1 5 DA H8 3.000 2.700 3.700 3.551 3.551 3.551 . 0 0 "[ ]" 1
76 1 5 DA H2' 1 5 DA H8 2.489 . 2.851 2.021 2.021 2.021 . 0 0 "[ ]" 1
77 1 8 DT H1' 1 9 DT M7 5.000 4.000 6.000 4.109 4.109 4.109 . 0 0 "[ ]" 1
78 1 8 DT H1' 1 8 DT H2' 2.662 2.362 2.962 2.984 2.984 2.984 0.022 1 0 "[ ]" 1
79 1 8 DT H1' 1 8 DT H2'' 2.423 2.123 2.723 2.169 2.169 2.169 . 0 0 "[ ]" 1
80 1 11 DG H1' 1 11 DG H2'' 2.183 . 2.483 2.331 2.331 2.331 . 0 0 "[ ]" 1
81 1 11 DG H1' 1 11 DG H2' 2.460 2.160 2.760 2.796 2.796 2.796 0.036 1 0 "[ ]" 1
82 1 7 DT H1' 1 8 DT M7 5.000 3.800 6.000 4.714 4.714 4.714 . 0 0 "[ ]" 1
83 1 6 DC H1' 1 7 DT M7 4.000 3.000 5.000 3.982 3.982 3.982 . 0 0 "[ ]" 1
84 1 6 DC H1' 1 6 DC Q2' 2.699 2.399 2.753 2.114 2.114 2.114 0.285 1 0 "[ ]" 1
85 1 1 DC H2' 1 1 DC H5 3.657 2.657 4.657 4.667 4.667 4.667 0.010 1 0 "[ ]" 1
86 1 1 DC H1' 1 1 DC H2' 2.760 2.460 3.060 2.561 2.561 2.561 . 0 0 "[ ]" 1
87 1 10 DC H1' 1 10 DC H2' 2.632 2.332 2.932 2.970 2.970 2.970 0.038 1 0 "[ ]" 1
88 1 9 DT H2' 1 10 DC H5 3.166 2.366 3.966 2.785 2.785 2.785 . 0 0 "[ ]" 1
89 1 1 DC H1' 1 1 DC H2'' 2.291 . 2.591 2.238 2.238 2.238 . 0 0 "[ ]" 1
90 1 10 DC H1' 1 10 DC H2'' 2.272 . 2.572 2.277 2.277 2.277 . 0 0 "[ ]" 1
91 1 9 DT H2'' 1 10 DC H5 3.669 3.302 4.036 3.521 3.521 3.521 . 0 0 "[ ]" 1
92 1 4 DA H1' 1 4 DA H2' 2.590 2.290 2.890 2.943 2.943 2.943 0.053 1 0 "[ ]" 1
93 1 3 DA H1' 1 3 DA H2' 2.579 2.279 2.879 2.914 2.914 2.914 0.035 1 0 "[ ]" 1
94 1 4 DA H1' 1 4 DA H2'' 2.461 2.161 2.761 2.148 2.148 2.148 0.013 1 0 "[ ]" 1
95 1 3 DA H1' 1 3 DA H2'' 2.436 2.136 2.736 2.104 2.104 2.104 0.032 1 0 "[ ]" 1
96 1 5 DA H1' 1 5 DA H2'' 2.555 . 3.155 1.916 1.916 1.916 0.039 1 0 "[ ]" 1
97 1 5 DA H1' 1 5 DA H2' 2.606 2.306 2.906 2.917 2.917 2.917 0.011 1 0 "[ ]" 1
98 1 9 DT H1' 1 9 DT H2'' 2.318 2.018 2.618 1.994 1.994 1.994 0.024 1 0 "[ ]" 1
99 1 7 DT H1' 1 7 DT Q2' 2.387 2.372 2.687 2.049 2.049 2.049 0.323 1 0 "[ ]" 1
100 1 9 DT H1' 1 9 DT H2' 2.621 2.321 2.921 2.934 2.934 2.934 0.013 1 0 "[ ]" 1
101 1 1 DC H1' 1 1 DC H4' 2.831 2.331 3.331 3.276 3.276 3.276 . 0 0 "[ ]" 1
102 1 10 DC H1' 1 10 DC H4' 2.717 2.117 3.317 2.272 2.272 2.272 . 0 0 "[ ]" 1
103 1 4 DA H1' 1 4 DA H4' 2.490 . 3.090 2.149 2.149 2.149 . 0 0 "[ ]" 1
104 1 5 DA H1' 1 5 DA H4' 2.758 2.158 3.358 3.392 3.392 3.392 0.034 1 0 "[ ]" 1
105 1 6 DC H1' 1 6 DC H4' 2.684 2.184 3.184 2.392 2.392 2.392 . 0 0 "[ ]" 1
106 1 9 DT H1' 1 9 DT H4' 2.685 2.085 3.285 2.748 2.748 2.748 . 0 0 "[ ]" 1
107 1 7 DT H1' 1 7 DT H4' 2.804 2.204 3.404 2.829 2.829 2.829 . 0 0 "[ ]" 1
108 1 8 DT H1' 1 8 DT H4' 3.000 2.400 3.600 2.453 2.453 2.453 . 0 0 "[ ]" 1
109 1 11 DG H1' 1 11 DG H4' 2.854 2.354 3.354 2.390 2.390 2.390 . 0 0 "[ ]" 1
110 1 2 DG H1' 1 2 DG H2'' 2.414 2.114 2.714 2.084 2.084 2.084 0.030 1 0 "[ ]" 1
111 1 2 DG H1' 1 2 DG H2' 2.595 2.295 2.895 2.946 2.946 2.946 0.051 1 0 "[ ]" 1
112 1 3 DA H2'' 1 3 DA H3' 2.747 2.447 3.047 2.421 2.421 2.421 0.026 1 0 "[ ]" 1
113 1 3 DA H2' 1 3 DA H3' 2.645 2.145 3.145 2.160 2.160 2.160 . 0 0 "[ ]" 1
114 1 4 DA H2'' 1 4 DA H3' 2.919 2.619 3.219 2.616 2.616 2.616 0.003 1 0 "[ ]" 1
115 1 4 DA H2' 1 4 DA H3' 2.824 2.224 3.424 2.192 2.192 2.192 0.032 1 0 "[ ]" 1
116 1 5 DA H2' 1 5 DA H3' 3.168 2.168 4.168 2.211 2.211 2.211 . 0 0 "[ ]" 1
117 1 2 DG H2' 1 2 DG H3' 2.571 . 3.271 2.280 2.280 2.280 . 0 0 "[ ]" 1
118 1 2 DG H2'' 1 2 DG H3' 3.002 2.702 3.302 2.673 2.673 2.673 0.029 1 0 "[ ]" 1
119 1 5 DA H2'' 1 5 DA H3' 3.262 2.662 3.862 2.606 2.606 2.606 0.056 1 0 "[ ]" 1
120 1 9 DT H2'' 1 9 DT H3' 3.019 2.219 3.819 2.242 2.242 2.242 . 0 0 "[ ]" 1
121 1 11 DG H2'' 1 11 DG H3' 3.413 2.813 4.013 2.893 2.893 2.893 . 0 0 "[ ]" 1
122 1 1 DC H2'' 1 1 DC H3' 3.533 2.933 4.133 3.088 3.088 3.088 . 0 0 "[ ]" 1
123 1 6 DC Q2' 1 6 DC H3' 3.000 2.400 3.600 1.981 1.981 1.981 0.419 1 0 "[ ]" 1
124 1 1 DC H2' 1 1 DC H3' 2.910 2.110 3.710 2.365 2.365 2.365 . 0 0 "[ ]" 1
125 1 6 DC Q2' 1 6 DC H4' 3.021 2.655 3.255 3.042 3.042 3.042 . 0 0 "[ ]" 1
126 1 5 DA H2' 1 5 DA H4' 3.410 3.110 3.710 3.718 3.718 3.718 0.008 1 0 "[ ]" 1
127 1 3 DA H2' 1 3 DA H4' 3.220 2.620 3.820 3.838 3.838 3.838 0.018 1 0 "[ ]" 1
128 1 7 DT Q2' 1 7 DT H4' 3.097 2.497 3.590 3.247 3.247 3.247 . 0 0 "[ ]" 1
129 1 8 DT H2' 1 8 DT H4' 3.092 2.492 3.692 3.722 3.722 3.722 0.030 1 0 "[ ]" 1
130 1 10 DC H2' 1 10 DC H4' 3.152 2.552 3.752 3.483 3.483 3.483 . 0 0 "[ ]" 1
131 1 1 DC H2' 1 1 DC H4' 3.411 3.111 3.711 3.719 3.719 3.719 0.008 1 0 "[ ]" 1
132 1 1 DC H2'' 1 1 DC H4' 2.983 2.683 3.283 2.668 2.668 2.668 0.015 1 0 "[ ]" 1
133 1 10 DC H2'' 1 10 DC H4' 3.125 2.825 3.425 3.455 3.455 3.455 0.030 1 0 "[ ]" 1
134 1 11 DG H2'' 1 11 DG H4' 2.999 2.699 3.299 3.325 3.325 3.325 0.026 1 0 "[ ]" 1
135 1 2 DG H2'' 1 2 DG H4' 2.895 2.595 3.195 3.269 3.269 3.269 0.074 1 0 "[ ]" 1
136 1 6 DC Q2' 1 7 DT M7 3.400 2.800 4.000 1.829 1.829 1.829 0.971 1 1 [+] 1
137 1 7 DT Q2' 1 8 DT M7 4.000 3.400 4.600 2.300 2.300 2.300 1.100 1 1 [+] 1
138 1 8 DT H2'' 1 9 DT M7 3.400 2.800 4.000 2.714 2.714 2.714 0.086 1 0 "[ ]" 1
139 1 8 DT H2' 1 9 DT M7 3.000 2.400 3.600 2.104 2.104 2.104 0.296 1 0 "[ ]" 1
140 1 1 DC H3' 1 1 DC H4' 3.383 3.083 3.683 3.078 3.078 3.078 0.005 1 0 "[ ]" 1
141 1 11 DG H3' 1 11 DG H4' 2.576 2.276 2.876 2.885 2.885 2.885 0.009 1 0 "[ ]" 1
142 1 6 DC H3' 1 6 DC H4' 3.210 2.910 3.510 2.872 2.872 2.872 0.038 1 0 "[ ]" 1
143 1 2 DG H1' 1 2 DG H4' 3.081 2.781 3.381 2.806 2.806 2.806 . 0 0 "[ ]" 1
144 1 3 DA H3' 1 3 DA H4' 3.013 2.713 3.313 2.693 2.693 2.693 0.020 1 0 "[ ]" 1
145 1 4 DA H3' 1 4 DA H4' 3.339 3.039 3.639 2.996 2.996 2.996 0.043 1 0 "[ ]" 1
146 1 4 DA H2'' 1 5 DA H8 2.594 . 3.194 2.971 2.971 2.971 . 0 0 "[ ]" 1
147 1 3 DA H2'' 1 3 DA H4' 3.041 2.741 3.341 3.394 3.394 3.394 0.053 1 0 "[ ]" 1
148 1 4 DA H2'' 1 4 DA H4' 2.779 2.479 3.079 3.137 3.137 3.137 0.058 1 0 "[ ]" 1
149 1 8 DT H2'' 1 8 DT H4' 3.235 2.935 3.535 3.476 3.476 3.476 . 0 0 "[ ]" 1
150 1 5 DA H2'' 1 6 DC H4' 3.702 3.402 4.002 3.681 3.681 3.681 . 0 0 "[ ]" 1
151 1 11 DG H2' 1 11 DG H4' 2.941 2.141 3.741 3.612 3.612 3.612 . 0 0 "[ ]" 1
152 1 5 DA H2'' 1 5 DA H4' 3.043 2.443 3.643 3.653 3.653 3.653 0.010 1 0 "[ ]" 1
153 1 4 DA H2' 1 4 DA H4' 3.300 3.000 3.600 3.602 3.602 3.602 0.002 1 0 "[ ]" 1
154 1 7 DT H1' 1 7 DT H3' 3.276 2.676 3.876 3.533 3.533 3.533 . 0 0 "[ ]" 1
155 1 9 DT H1' 1 9 DT H3' 3.267 2.667 3.867 3.423 3.423 3.423 . 0 0 "[ ]" 1
156 1 8 DT H1' 1 8 DT H3' 3.239 2.639 3.839 3.467 3.467 3.467 . 0 0 "[ ]" 1
157 1 8 DT H3' 1 8 DT H4' 3.616 3.016 4.216 2.997 2.997 2.997 0.019 1 0 "[ ]" 1
158 1 9 DT H3' 1 9 DT H4' 3.737 3.137 4.337 3.111 3.111 3.111 0.026 1 0 "[ ]" 1
159 1 2 DG H2' 1 2 DG H4' 2.923 2.400 3.600 3.606 3.606 3.606 0.006 1 0 "[ ]" 1
160 1 11 DG H1' 1 11 DG H3' 3.248 2.648 3.848 3.689 3.689 3.689 . 0 0 "[ ]" 1
161 1 6 DC H1' 1 6 DC H3' 3.365 2.765 3.965 3.642 3.642 3.642 . 0 0 "[ ]" 1
162 1 5 DA H1' 1 5 DA H3' 3.126 2.326 3.926 3.770 3.770 3.770 . 0 0 "[ ]" 1
163 1 1 DC H3' 1 1 DC H5 4.871 4.071 5.671 4.127 4.127 4.127 . 0 0 "[ ]" 1
164 1 10 DC H1' 1 10 DC H3' 3.252 2.652 3.852 3.371 3.371 3.371 . 0 0 "[ ]" 1
165 1 4 DA H1' 1 4 DA H3' 3.292 2.692 3.892 3.680 3.680 3.680 . 0 0 "[ ]" 1
166 1 3 DA H1' 1 3 DA H3' 3.080 2.080 4.080 3.930 3.930 3.930 . 0 0 "[ ]" 1
167 1 1 DC H1' 1 1 DC H3' 3.797 3.497 4.097 3.713 3.713 3.713 . 0 0 "[ ]" 1
168 1 3 DA H2 1 4 DA H2 3.474 3.174 3.600 3.157 3.157 3.157 0.017 1 0 "[ ]" 1
169 1 3 DA H8 1 4 DA H8 4.000 3.000 5.000 4.844 4.844 4.844 . 0 0 "[ ]" 1
170 1 10 DC H6 1 11 DG H8 4.247 3.447 5.047 4.353 4.353 4.353 . 0 0 "[ ]" 1
171 1 1 DC H6 1 2 DG H8 4.538 3.738 5.338 3.717 3.717 3.717 0.021 1 0 "[ ]" 1
172 1 3 DA H4' 1 3 DA H8 5.823 4.823 6.823 4.807 4.807 4.807 0.016 1 0 "[ ]" 1
173 1 4 DA H4' 1 4 DA H8 4.277 3.877 4.677 4.336 4.336 4.336 . 0 0 "[ ]" 1
174 1 5 DA H4' 1 5 DA H8 4.287 3.687 4.887 4.112 4.112 4.112 . 0 0 "[ ]" 1
175 1 8 DT H4' 1 8 DT H6 4.000 3.400 4.600 4.235 4.235 4.235 . 0 0 "[ ]" 1
176 1 6 DC H4' 1 6 DC H6 3.351 2.551 4.151 4.060 4.060 4.060 . 0 0 "[ ]" 1
177 1 11 DG H4' 1 11 DG H8 4.200 3.800 4.600 4.597 4.597 4.597 . 0 0 "[ ]" 1
178 1 1 DC H4' 1 1 DC H6 3.723 3.423 4.023 4.042 4.042 4.042 0.019 1 0 "[ ]" 1
179 1 2 DG H1' 1 2 DG H3' 3.243 2.643 3.843 3.753 3.753 3.753 . 0 0 "[ ]" 1
180 1 9 DT H2' 1 9 DT M7 4.000 3.200 4.800 3.876 3.876 3.876 . 0 0 "[ ]" 1
181 1 9 DT H2'' 1 9 DT M7 6.000 4.800 7.200 5.075 5.075 5.075 . 0 0 "[ ]" 1
182 1 1 DC H2' 1 2 DG H4' 3.337 2.537 4.137 4.153 4.153 4.153 0.016 1 0 "[ ]" 1
183 1 7 DT M7 1 8 DT M7 4.000 3.200 4.800 2.988 2.988 2.988 0.212 1 0 "[ ]" 1
184 1 6 DC H4' 1 7 DT M7 5.000 3.800 6.200 4.995 4.995 4.995 . 0 0 "[ ]" 1
185 1 7 DT H4' 1 8 DT M7 6.000 4.800 7.200 5.527 5.527 5.527 . 0 0 "[ ]" 1
186 1 8 DT H4' 1 9 DT M7 6.000 4.800 7.200 5.367 5.367 5.367 . 0 0 "[ ]" 1
187 1 5 DA H1' 1 6 DC H3' 4.272 3.672 4.672 4.692 4.692 4.692 0.020 1 0 "[ ]" 1
188 1 8 DT H1' 1 9 DT H4' 3.533 2.733 4.133 4.142 4.142 4.142 0.009 1 0 "[ ]" 1
189 1 7 DT Q2' 1 7 DT M7 4.000 3.000 5.000 3.566 3.566 3.566 . 0 0 "[ ]" 1
190 1 7 DT H1' 1 7 DT M7 6.000 4.800 7.200 5.077 5.077 5.077 . 0 0 "[ ]" 1
191 1 9 DT H1' 1 9 DT M7 5.000 4.000 6.000 5.043 5.043 5.043 . 0 0 "[ ]" 1
192 1 8 DT H1' 1 8 DT M7 5.000 4.000 6.000 5.048 5.048 5.048 . 0 0 "[ ]" 1
193 1 2 DG H1' 1 3 DA H4' 5.051 4.051 6.051 5.361 5.361 5.361 . 0 0 "[ ]" 1
194 1 9 DT H1' 1 10 DC H5 4.133 3.733 4.533 4.549 4.549 4.549 0.016 1 0 "[ ]" 1
195 1 5 DA H4' 1 6 DC H6 5.536 4.536 6.536 5.998 5.998 5.998 . 0 0 "[ ]" 1
196 1 5 DA H3' 1 6 DC H6 3.956 3.656 4.256 4.294 4.294 4.294 0.038 1 0 "[ ]" 1
197 1 2 DG H4' 1 2 DG H8 5.000 4.000 6.000 4.079 4.079 4.079 . 0 0 "[ ]" 1
198 1 3 DA H5'' 1 3 DA H8 4.523 3.723 5.323 4.278 4.278 4.278 . 0 0 "[ ]" 1
199 1 3 DA H5' 1 3 DA H8 4.406 3.806 5.006 4.035 4.035 4.035 . 0 0 "[ ]" 1
200 1 2 DG H3' 1 3 DA H8 4.955 4.155 5.755 4.373 4.373 4.373 . 0 0 "[ ]" 1
201 1 1 DC H1' 1 2 DG H3' 6.000 4.800 7.200 7.204 7.204 7.204 0.004 1 0 "[ ]" 1
202 1 1 DC H1' 1 2 DG H4' 5.109 4.109 6.109 6.110 6.110 6.110 0.001 1 0 "[ ]" 1
203 1 6 DC H3' 1 7 DT M7 5.104 4.104 6.104 3.438 3.438 3.438 0.666 1 1 [+] 1
204 1 8 DT H3' 1 9 DT M7 4.687 3.487 5.887 3.571 3.571 3.571 . 0 0 "[ ]" 1
205 1 1 DC H2'' 1 2 DG H1' 5.209 4.209 6.209 6.037 6.037 6.037 . 0 0 "[ ]" 1
206 1 10 DC H1' 1 11 DG H2' 4.898 3.898 5.898 3.896 3.896 3.896 0.002 1 0 "[ ]" 1
207 1 8 DT H3' 1 9 DT H6 4.006 3.406 4.606 4.122 4.122 4.122 . 0 0 "[ ]" 1
208 1 8 DT H1' 2 5 DA H2 3.858 3.258 4.458 3.861 3.861 3.861 . 0 0 "[ ]" 1
209 1 10 DC H1' 2 3 DA H2 3.979 3.379 4.579 4.537 4.537 4.537 . 0 0 "[ ]" 1
210 1 5 DA H2 2 8 DT H1' 3.858 3.258 4.458 3.788 3.788 3.788 . 0 0 "[ ]" 1
211 1 3 DA H2 2 10 DC H1' . 4.000 4.579 4.442 4.442 4.442 . 0 0 "[ ]" 1
212 1 4 DA H2 2 9 DT H1' 3.576 3.276 3.876 3.697 3.697 3.697 . 0 0 "[ ]" 1
213 1 8 DT H6 1 9 DT M7 3.000 2.200 3.800 2.805 2.805 2.805 . 0 0 "[ ]" 1
214 1 5 DA H8 1 6 DC H5 5.000 4.000 5.600 3.973 3.973 3.973 0.027 1 0 "[ ]" 1
215 1 2 DG H2'' 1 2 DG H8 4.000 3.400 4.600 3.759 3.759 3.759 . 0 0 "[ ]" 1
216 1 10 DC H6 1 11 DG H2'' 2.693 . 3.493 3.513 3.513 3.513 0.020 1 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 2
_Distance_constraint_stats_list.Viol_count 0
_Distance_constraint_stats_list.Viol_total 0.000
_Distance_constraint_stats_list.Viol_max 0.000
_Distance_constraint_stats_list.Viol_rms 0.0000
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0000
_Distance_constraint_stats_list.Viol_average_violations_only 0.0000
_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 5 DA 0.000 0.000 . 0 "[ ]"
1 7 DT 0.000 0.000 . 0 "[ ]"
2 5 DA 0.000 0.000 . 0 "[ ]"
2 7 DT 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 5 DA H2 2 7 DT H3 8.000 5.300 10.700 5.414 5.414 5.414 . 0 0 "[ ]" 2
2 1 7 DT H3 2 5 DA H2 8.000 5.300 10.700 5.408 5.408 5.408 . 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 38
_Distance_constraint_stats_list.Viol_count 15
_Distance_constraint_stats_list.Viol_total 1.561
_Distance_constraint_stats_list.Viol_max 0.593
_Distance_constraint_stats_list.Viol_rms 0.1321
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0411
_Distance_constraint_stats_list.Viol_average_violations_only 0.1040
_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 0.645 0.574 1 1 [+]
1 2 DG 0.000 0.000 . 0 "[ ]"
1 3 DA 0.000 0.000 . 0 "[ ]"
1 4 DA 0.108 0.076 1 0 "[ ]"
1 5 DA 0.038 0.021 1 0 "[ ]"
1 7 DT 0.633 0.593 1 1 [+]
1 8 DT 0.656 0.593 1 1 [+]
1 9 DT 0.000 0.000 . 0 "[ ]"
1 10 DC 0.000 0.000 . 0 "[ ]"
1 11 DG 0.074 0.074 1 0 "[ ]"
2 1 DC 0.074 0.074 1 0 "[ ]"
2 2 DG 0.000 0.000 . 0 "[ ]"
2 3 DA 0.000 0.000 . 0 "[ ]"
2 4 DA 0.059 0.026 1 0 "[ ]"
2 5 DA 0.045 0.029 1 0 "[ ]"
2 7 DT 0.096 0.076 1 0 "[ ]"
2 8 DT 0.050 0.020 1 0 "[ ]"
2 9 DT 0.000 0.000 . 0 "[ ]"
2 10 DC 0.000 0.000 . 0 "[ ]"
2 11 DG 0.070 0.070 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 11 DG H1 2 1 DC Q4 3.000 2.400 3.600 2.326 2.326 2.326 0.074 1 0 "[ ]" 3
2 1 1 DC Q4 2 11 DG H1 3.000 2.400 3.600 2.330 2.330 2.330 0.070 1 0 "[ ]" 3
3 1 8 DT H3 2 4 DA H62 3.000 2.400 3.600 3.626 3.626 3.626 0.026 1 0 "[ ]" 3
4 1 4 DA H62 2 8 DT H3 3.000 2.400 3.600 3.620 3.620 3.620 0.020 1 0 "[ ]" 3
5 1 8 DT H3 2 4 DA H61 3.000 2.400 3.600 2.391 2.391 2.391 0.009 1 0 "[ ]" 3
6 1 4 DA H61 2 8 DT H3 3.000 2.400 3.600 2.388 2.388 2.388 0.012 1 0 "[ ]" 3
7 1 8 DT H3 2 4 DA H2 3.000 2.400 3.600 2.949 2.949 2.949 . 0 0 "[ ]" 3
8 1 4 DA H2 2 8 DT H3 3.000 2.400 3.600 2.947 2.947 2.947 . 0 0 "[ ]" 3
9 1 8 DT H3 2 5 DA H2 5.000 3.800 6.200 6.229 6.229 6.229 0.029 1 0 "[ ]" 3
10 1 5 DA H2 2 8 DT H3 5.000 3.800 6.200 6.218 6.218 6.218 0.018 1 0 "[ ]" 3
11 1 7 DT M7 1 8 DT H3 5.000 3.800 6.200 3.207 3.207 3.207 0.593 1 1 [+] 3
12 1 9 DT H3 2 3 DA H62 4.000 3.000 5.000 4.119 4.119 4.119 . 0 0 "[ ]" 3
13 1 3 DA H62 2 9 DT H3 4.000 3.000 5.000 4.118 4.118 4.118 . 0 0 "[ ]" 3
14 1 9 DT H3 2 3 DA H61 3.000 2.400 3.600 2.736 2.736 2.736 . 0 0 "[ ]" 3
15 1 3 DA H61 2 9 DT H3 3.000 2.400 3.600 2.742 2.742 2.742 . 0 0 "[ ]" 3
16 1 9 DT H3 2 3 DA H2 3.000 2.400 3.600 2.669 2.669 2.669 . 0 0 "[ ]" 3
17 1 3 DA H2 2 9 DT H3 3.000 2.400 3.600 2.764 2.764 2.764 . 0 0 "[ ]" 3
18 1 9 DT H3 1 10 DC H41 4.000 3.000 5.000 3.596 3.596 3.596 . 0 0 "[ ]" 3
19 1 7 DT H3 2 5 DA H62 3.000 2.400 3.600 2.444 2.444 2.444 . 0 0 "[ ]" 3
20 1 5 DA H62 2 7 DT H3 3.000 2.400 3.600 2.415 2.415 2.415 . 0 0 "[ ]" 3
21 1 7 DT H3 2 5 DA H61 3.000 2.400 3.600 2.384 2.384 2.384 0.016 1 0 "[ ]" 3
22 1 5 DA H61 2 7 DT H3 3.000 2.400 3.600 2.379 2.379 2.379 0.021 1 0 "[ ]" 3
23 1 7 DT H3 2 4 DA H2' 5.000 3.800 6.200 6.219 6.219 6.219 0.019 1 0 "[ ]" 3
24 1 4 DA H2' 2 7 DT H3 5.000 3.800 6.200 5.765 5.765 5.765 . 0 0 "[ ]" 3
25 1 7 DT H3 2 4 DA H2'' 4.000 3.000 5.000 5.005 5.005 5.005 0.005 1 0 "[ ]" 3
26 1 4 DA H2'' 2 7 DT H3 4.000 3.000 5.000 5.076 5.076 5.076 0.076 1 0 "[ ]" 3
27 1 2 DG H1 2 10 DC H41 3.000 2.400 3.600 2.922 2.922 2.922 . 0 0 "[ ]" 3
28 1 10 DC H41 2 2 DG H1 3.000 2.400 3.600 2.933 2.933 2.933 . 0 0 "[ ]" 3
29 1 2 DG H1 2 10 DC H42 4.000 3.800 5.000 4.353 4.353 4.353 . 0 0 "[ ]" 3
30 1 10 DC H42 2 2 DG H1 4.000 3.800 5.000 4.366 4.366 4.366 . 0 0 "[ ]" 3
31 1 2 DG H1 1 3 DA H2 4.000 3.000 5.000 3.399 3.399 3.399 . 0 0 "[ ]" 3
32 1 2 DG H1 2 10 DC H5 6.000 4.800 7.200 5.137 5.137 5.137 . 0 0 "[ ]" 3
33 1 10 DC H5 2 2 DG H1 6.000 4.800 7.200 5.164 5.164 5.164 . 0 0 "[ ]" 3
34 1 10 DC H41 2 1 DC Q4 3.000 2.400 3.600 3.127 3.127 3.127 . 0 0 "[ ]" 3
35 1 1 DC Q4 2 10 DC H41 3.000 2.400 3.600 3.126 3.126 3.126 . 0 0 "[ ]" 3
36 1 10 DC H41 1 10 DC H5 4.000 3.000 5.000 3.731 3.731 3.731 . 0 0 "[ ]" 3
37 1 10 DC H42 1 10 DC H5 3.000 2.400 3.600 2.503 2.503 2.503 . 0 0 "[ ]" 3
38 1 1 DC Q4 1 1 DC H5 . 3.000 3.600 2.426 2.426 2.426 0.574 1 1 [+] 3
stop_
save_
save_distance_constraint_statistics_4
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 4
_Distance_constraint_stats_list.Constraint_count 44
_Distance_constraint_stats_list.Viol_count 28
_Distance_constraint_stats_list.Viol_total 11.370
_Distance_constraint_stats_list.Viol_max 1.547
_Distance_constraint_stats_list.Viol_rms 0.5315
_Distance_constraint_stats_list.Viol_average_all_restraints 0.2584
_Distance_constraint_stats_list.Viol_average_violations_only 0.4061
_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 5.452 1.547 1 1 [+]
1 2 DG 0.055 0.033 1 0 "[ ]"
1 3 DA 0.009 0.007 1 0 "[ ]"
1 4 DA 0.178 0.113 1 0 "[ ]"
1 5 DA 0.017 0.017 1 0 "[ ]"
1 7 DT 0.018 0.018 1 0 "[ ]"
1 8 DT 0.145 0.102 1 0 "[ ]"
1 9 DT 0.009 0.009 1 0 "[ ]"
1 10 DC 0.035 0.027 1 0 "[ ]"
1 11 DG 5.451 1.538 1 1 [+]
2 1 DC 5.451 1.538 1 1 [+]
2 2 DG 0.035 0.027 1 0 "[ ]"
2 3 DA 0.009 0.009 1 0 "[ ]"
2 4 DA 0.145 0.102 1 0 "[ ]"
2 5 DA 0.018 0.018 1 0 "[ ]"
2 7 DT 0.017 0.017 1 0 "[ ]"
2 8 DT 0.178 0.113 1 0 "[ ]"
2 9 DT 0.009 0.007 1 0 "[ ]"
2 10 DC 0.055 0.033 1 0 "[ ]"
2 11 DG 5.452 1.547 1 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 11 DG O6 2 1 DC Q4 1.950 . 2.150 3.688 3.688 3.688 1.538 1 1 [+] 4
2 1 11 DG O6 2 1 DC N4 2.950 2.750 3.150 4.118 4.118 4.118 0.968 1 1 [+] 4
3 1 11 DG H1 2 1 DC N3 1.990 . 2.190 1.723 1.723 1.723 0.067 1 0 "[ ]" 4
4 1 11 DG N1 2 1 DC N3 2.900 2.700 3.100 2.697 2.697 2.697 0.003 1 0 "[ ]" 4
5 1 11 DG Q2 2 1 DC O2 1.950 . 2.150 3.657 3.657 3.657 1.507 1 1 [+] 4
6 1 11 DG N2 2 1 DC O2 2.950 2.750 3.150 4.518 4.518 4.518 1.368 1 1 [+] 4
7 1 1 DC Q4 2 11 DG O6 1.950 . 2.150 3.697 3.697 3.697 1.547 1 1 [+] 4
8 1 1 DC N4 2 11 DG O6 2.950 2.750 3.150 4.130 4.130 4.130 0.980 1 1 [+] 4
9 1 1 DC N3 2 11 DG H1 1.990 . 2.190 1.729 1.729 1.729 0.061 1 0 "[ ]" 4
10 1 1 DC N3 2 11 DG N1 2.900 2.700 3.100 2.701 2.701 2.701 . 0 0 "[ ]" 4
11 1 1 DC O2 2 11 DG Q2 1.950 . 2.150 3.650 3.650 3.650 1.500 1 1 [+] 4
12 1 1 DC O2 2 11 DG N2 2.950 2.750 3.150 4.513 4.513 4.513 1.363 1 1 [+] 4
13 1 2 DG O6 2 10 DC H41 1.950 . 2.100 1.791 1.791 1.791 0.009 1 0 "[ ]" 4
14 1 2 DG O6 2 10 DC N4 2.950 2.800 3.100 2.767 2.767 2.767 0.033 1 0 "[ ]" 4
15 1 2 DG H1 2 10 DC N3 1.990 . 2.140 1.850 1.850 1.850 . 0 0 "[ ]" 4
16 1 2 DG N1 2 10 DC N3 2.900 2.750 3.050 2.829 2.829 2.829 . 0 0 "[ ]" 4
17 1 2 DG H21 2 10 DC O2 1.950 . 2.100 1.806 1.806 1.806 . 0 0 "[ ]" 4
18 1 2 DG N2 2 10 DC O2 2.950 2.800 3.100 2.786 2.786 2.786 0.014 1 0 "[ ]" 4
19 1 10 DC H41 2 2 DG O6 1.950 . 2.100 1.799 1.799 1.799 0.001 1 0 "[ ]" 4
20 1 10 DC N4 2 2 DG O6 2.950 2.800 3.100 2.773 2.773 2.773 0.027 1 0 "[ ]" 4
21 1 10 DC N3 2 2 DG H1 1.990 . 2.140 1.858 1.858 1.858 . 0 0 "[ ]" 4
22 1 10 DC N3 2 2 DG N1 2.900 2.750 3.050 2.835 2.835 2.835 . 0 0 "[ ]" 4
23 1 10 DC O2 2 2 DG H21 1.950 . 2.100 1.813 1.813 1.813 . 0 0 "[ ]" 4
24 1 10 DC O2 2 2 DG N2 2.950 2.800 3.100 2.793 2.793 2.793 0.007 1 0 "[ ]" 4
25 1 9 DT H3 2 3 DA N1 1.990 . 2.140 1.843 1.843 1.843 . 0 0 "[ ]" 4
26 1 9 DT N3 2 3 DA N1 2.900 2.750 3.050 2.851 2.851 2.851 . 0 0 "[ ]" 4
27 1 9 DT O4 2 3 DA H61 1.950 . 2.100 2.109 2.109 2.109 0.009 1 0 "[ ]" 4
28 1 9 DT O4 2 3 DA N6 2.950 2.800 3.100 3.058 3.058 3.058 . 0 0 "[ ]" 4
29 1 3 DA N1 2 9 DT H3 1.990 . 2.140 1.833 1.833 1.833 0.007 1 0 "[ ]" 4
30 1 3 DA N1 2 9 DT N3 2.900 2.750 3.050 2.841 2.841 2.841 . 0 0 "[ ]" 4
31 1 3 DA H61 2 9 DT O4 1.950 . 2.100 2.102 2.102 2.102 0.002 1 0 "[ ]" 4
32 1 3 DA N6 2 9 DT O4 2.950 2.800 3.100 3.049 3.049 3.049 . 0 0 "[ ]" 4
33 1 8 DT H3 2 4 DA N1 1.990 . 2.140 1.738 1.738 1.738 0.102 1 0 "[ ]" 4
34 1 8 DT N3 2 4 DA N1 2.900 2.750 3.050 2.733 2.733 2.733 0.017 1 0 "[ ]" 4
35 1 8 DT O4 2 4 DA H61 1.950 . 2.100 1.851 1.851 1.851 . 0 0 "[ ]" 4
36 1 8 DT O4 2 4 DA N6 2.950 2.800 3.100 2.774 2.774 2.774 0.026 1 0 "[ ]" 4
37 1 4 DA N1 2 8 DT H3 1.990 . 2.140 1.727 1.727 1.727 0.113 1 0 "[ ]" 4
38 1 4 DA N1 2 8 DT N3 2.900 2.750 3.050 2.722 2.722 2.722 0.028 1 0 "[ ]" 4
39 1 4 DA H61 2 8 DT O4 1.950 . 2.100 1.839 1.839 1.839 . 0 0 "[ ]" 4
40 1 4 DA N6 2 8 DT O4 2.950 2.800 3.100 2.763 2.763 2.763 0.037 1 0 "[ ]" 4
41 1 7 DT O4 2 5 DA H61 1.950 . 2.950 2.968 2.968 2.968 0.018 1 0 "[ ]" 4
42 1 7 DT O4 2 5 DA N6 2.950 . 3.950 2.992 2.992 2.992 . 0 0 "[ ]" 4
43 1 5 DA H61 2 7 DT O4 1.950 . 2.950 2.967 2.967 2.967 0.017 1 0 "[ ]" 4
44 1 5 DA N6 2 7 DT O4 2.950 . 3.950 2.993 2.993 2.993 . 0 0 "[ ]" 4
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