NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
388764 |
1naj   |
5671 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1naj
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 158
_Distance_constraint_stats_list.Viol_count 101
_Distance_constraint_stats_list.Viol_total 38.015
_Distance_constraint_stats_list.Viol_max 0.244
_Distance_constraint_stats_list.Viol_rms 0.0323
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0096
_Distance_constraint_stats_list.Viol_average_violations_only 0.0753
_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 0.437 0.096 2 0 "[ .]"
1 2 DG 0.530 0.096 2 0 "[ .]"
1 3 DC 0.094 0.041 2 0 "[ .]"
1 4 DG 0.016 0.016 1 0 "[ .]"
1 5 DA 0.016 0.016 1 0 "[ .]"
1 6 DA 0.073 0.045 1 0 "[ .]"
1 7 DT 1.417 0.191 4 0 "[ .]"
1 8 DT 1.728 0.191 4 0 "[ .]"
1 9 DC 1.246 0.141 2 0 "[ .]"
1 10 DG 1.255 0.141 2 0 "[ .]"
1 11 DC 0.450 0.115 2 0 "[ .]"
1 12 DG 0.000 0.000 . 0 "[ .]"
2 1 DC 0.463 0.105 5 0 "[ .]"
2 2 DG 0.507 0.105 5 0 "[ .]"
2 3 DC 0.077 0.033 2 0 "[ .]"
2 4 DG 0.025 0.025 1 0 "[ .]"
2 5 DA 0.025 0.025 1 0 "[ .]"
2 6 DA 0.080 0.065 1 0 "[ .]"
2 7 DT 1.681 0.244 2 0 "[ .]"
2 8 DT 1.990 0.244 2 0 "[ .]"
2 9 DC 1.270 0.123 4 0 "[ .]"
2 10 DG 1.249 0.123 4 0 "[ .]"
2 11 DC 0.427 0.104 2 0 "[ .]"
2 12 DG 0.010 0.010 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 2 DG H1' 1 3 DC H6 3.400 2.950 3.850 3.362 3.319 3.446 . 0 0 "[ .]" 1
2 2 2 DG H1' 2 3 DC H6 3.400 2.950 3.850 3.367 3.332 3.428 . 0 0 "[ .]" 1
3 1 3 DC H1' 1 4 DG H8 4.000 3.400 4.600 4.521 4.490 4.595 . 0 0 "[ .]" 1
4 2 3 DC H1' 2 4 DG H8 4.000 3.400 4.600 4.528 4.485 4.596 . 0 0 "[ .]" 1
5 1 4 DG H1' 1 5 DA H8 3.200 2.750 3.650 3.239 3.223 3.260 . 0 0 "[ .]" 1
6 2 4 DG H1' 2 5 DA H8 3.200 2.750 3.650 3.233 3.219 3.244 . 0 0 "[ .]" 1
7 1 5 DA H1' 1 6 DA H8 3.400 2.800 4.000 3.778 3.755 3.794 . 0 0 "[ .]" 1
8 2 5 DA H1' 2 6 DA H8 3.400 2.800 4.000 3.770 3.753 3.794 . 0 0 "[ .]" 1
9 1 6 DA H1' 1 7 DT H6 3.400 2.950 3.850 3.752 3.729 3.808 . 0 0 "[ .]" 1
10 2 6 DA H1' 2 7 DT H6 3.400 2.950 3.850 3.747 3.725 3.782 . 0 0 "[ .]" 1
11 1 7 DT H1' 1 8 DT H6 4.000 3.400 4.600 4.166 4.135 4.224 . 0 0 "[ .]" 1
12 2 7 DT H1' 2 8 DT H6 4.000 3.400 4.600 4.156 4.126 4.198 . 0 0 "[ .]" 1
13 1 8 DT H1' 1 9 DC H6 4.000 3.400 4.600 3.884 3.861 3.941 . 0 0 "[ .]" 1
14 2 8 DT H1' 2 9 DC H6 4.000 3.400 4.600 3.880 3.864 3.924 . 0 0 "[ .]" 1
15 1 9 DC H1' 1 10 DG H8 3.700 3.100 4.300 3.820 3.790 3.864 . 0 0 "[ .]" 1
16 2 9 DC H1' 2 10 DG H8 3.700 3.100 4.300 3.818 3.785 3.857 . 0 0 "[ .]" 1
17 1 10 DG H1' 1 11 DC H6 3.300 2.850 3.750 3.192 3.158 3.222 . 0 0 "[ .]" 1
18 2 10 DG H1' 2 11 DC H6 3.300 2.850 3.750 3.191 3.175 3.219 . 0 0 "[ .]" 1
19 1 11 DC H1' 1 12 DG H8 4.300 3.250 5.350 4.551 4.526 4.585 . 0 0 "[ .]" 1
20 2 11 DC H1' 2 12 DG H8 4.300 3.250 5.350 4.535 4.503 4.553 . 0 0 "[ .]" 1
21 1 2 DG H8 1 3 DC H5 3.700 2.950 4.450 3.914 3.881 3.943 . 0 0 "[ .]" 1
22 2 2 DG H8 2 3 DC H5 3.700 2.950 4.450 3.920 3.887 3.957 . 0 0 "[ .]" 1
23 1 8 DT H6 1 9 DC H5 3.500 2.750 3.900 3.427 3.386 3.456 . 0 0 "[ .]" 1
24 2 8 DT H6 2 9 DC H5 3.500 2.750 3.900 3.425 3.370 3.454 . 0 0 "[ .]" 1
25 1 10 DG H8 1 11 DC H5 3.500 2.750 3.800 3.557 3.542 3.580 . 0 0 "[ .]" 1
26 2 10 DG H8 2 11 DC H5 3.500 2.750 3.800 3.579 3.559 3.603 . 0 0 "[ .]" 1
27 1 6 DA H1' 1 6 DA H2 4.000 3.250 4.750 4.460 4.435 4.478 . 0 0 "[ .]" 1
28 2 6 DA H1' 2 6 DA H2 4.000 3.250 4.750 4.462 4.432 4.483 . 0 0 "[ .]" 1
29 1 6 DA H2 2 8 DT H1' 4.000 3.250 4.750 3.489 3.391 3.560 . 0 0 "[ .]" 1
30 1 8 DT H1' 2 6 DA H2 4.000 3.250 4.750 3.499 3.421 3.563 . 0 0 "[ .]" 1
31 1 8 DT H1' 2 5 DA H2 6.500 4.250 8.750 4.877 4.720 4.987 . 0 0 "[ .]" 1
32 1 5 DA H2 2 8 DT H1' 6.500 4.250 8.750 4.889 4.755 4.989 . 0 0 "[ .]" 1
33 1 5 DA H2 1 6 DA H2 3.700 2.800 4.600 3.592 3.559 3.648 . 0 0 "[ .]" 1
34 2 5 DA H2 2 6 DA H2 3.700 2.800 4.600 3.586 3.569 3.615 . 0 0 "[ .]" 1
35 1 1 DC H2' 1 1 DC H6 2.500 2.200 2.800 2.301 2.293 2.311 . 0 0 "[ .]" 1
36 2 1 DC H2' 2 1 DC H6 2.500 2.200 2.800 2.306 2.293 2.325 . 0 0 "[ .]" 1
37 1 1 DC H2'' 1 2 DG H8 2.930 2.630 3.230 2.545 2.534 2.554 0.096 2 0 "[ .]" 1
38 2 1 DC H2'' 2 2 DG H8 2.930 2.630 3.230 2.546 2.525 2.573 0.105 5 0 "[ .]" 1
39 1 1 DC H2' 1 2 DG H8 3.050 2.750 3.350 2.817 2.740 2.900 0.010 3 0 "[ .]" 1
40 2 1 DC H2' 2 2 DG H8 3.050 2.750 3.350 2.824 2.739 2.933 0.011 1 0 "[ .]" 1
41 1 2 DG H2' 1 2 DG H8 2.240 . 2.540 2.349 2.320 2.383 . 0 0 "[ .]" 1
42 2 2 DG H2' 2 2 DG H8 2.240 . 2.540 2.348 2.324 2.367 . 0 0 "[ .]" 1
43 1 2 DG H2' 1 3 DC H6 3.500 3.050 3.950 3.940 3.916 3.967 0.017 3 0 "[ .]" 1
44 2 2 DG H2' 2 3 DC H6 3.500 3.050 3.950 3.938 3.927 3.954 0.004 1 0 "[ .]" 1
45 1 2 DG H2'' 1 3 DC H6 2.930 2.480 3.380 2.465 2.439 2.481 0.041 2 0 "[ .]" 1
46 2 2 DG H2'' 2 3 DC H6 2.930 2.480 3.380 2.466 2.447 2.482 0.033 2 0 "[ .]" 1
47 1 3 DC H2' 1 3 DC H6 2.350 2.050 2.650 2.298 2.256 2.324 . 0 0 "[ .]" 1
48 2 3 DC H2' 2 3 DC H6 2.350 2.050 2.650 2.299 2.258 2.324 . 0 0 "[ .]" 1
49 1 3 DC H2'' 1 4 DG H8 2.920 2.470 3.370 2.588 2.558 2.661 . 0 0 "[ .]" 1
50 2 3 DC H2'' 2 4 DG H8 2.920 2.470 3.370 2.589 2.546 2.655 . 0 0 "[ .]" 1
51 1 3 DC H2' 1 4 DG H8 3.050 2.600 3.500 3.233 3.119 3.299 . 0 0 "[ .]" 1
52 2 3 DC H2' 2 4 DG H8 3.050 2.600 3.500 3.236 3.143 3.278 . 0 0 "[ .]" 1
53 1 4 DG H2' 1 4 DG H8 2.300 . 2.600 2.211 2.202 2.223 . 0 0 "[ .]" 1
54 2 4 DG H2' 2 4 DG H8 2.300 . 2.600 2.210 2.195 2.222 . 0 0 "[ .]" 1
55 1 5 DA H2' 1 5 DA H8 2.400 . 2.850 2.379 2.364 2.407 . 0 0 "[ .]" 1
56 2 5 DA H2' 2 5 DA H8 2.400 . 2.850 2.374 2.351 2.384 . 0 0 "[ .]" 1
57 1 4 DG H2'' 1 5 DA H8 2.710 2.260 3.160 2.286 2.244 2.305 0.016 1 0 "[ .]" 1
58 2 4 DG H2'' 2 5 DA H8 2.710 2.260 3.160 2.279 2.235 2.306 0.025 1 0 "[ .]" 1
59 1 5 DA H2'' 1 6 DA H8 3.400 2.050 4.750 2.324 2.255 2.354 . 0 0 "[ .]" 1
60 2 5 DA H2'' 2 6 DA H8 3.400 2.050 4.750 2.314 2.224 2.350 . 0 0 "[ .]" 1
61 1 6 DA H2' 1 6 DA H8 2.400 2.100 2.780 2.364 2.345 2.397 . 0 0 "[ .]" 1
62 2 6 DA H2' 2 6 DA H8 2.400 2.100 2.780 2.364 2.351 2.385 . 0 0 "[ .]" 1
63 1 6 DA H2'' 1 7 DT H6 2.500 2.200 2.800 2.408 2.387 2.423 . 0 0 "[ .]" 1
64 2 6 DA H2'' 2 7 DT H6 2.500 2.200 2.800 2.404 2.395 2.417 . 0 0 "[ .]" 1
65 1 7 DT H2' 1 7 DT H6 2.360 2.060 2.660 2.361 2.352 2.367 . 0 0 "[ .]" 1
66 2 7 DT H2' 2 7 DT H6 2.360 2.060 2.660 2.357 2.340 2.368 . 0 0 "[ .]" 1
67 1 8 DT H2' 1 8 DT H6 2.280 . 2.580 2.082 2.070 2.087 . 0 0 "[ .]" 1
68 2 8 DT H2' 2 8 DT H6 2.280 . 2.580 2.084 2.066 2.104 . 0 0 "[ .]" 1
69 1 8 DT H2'' 1 9 DC H6 2.680 2.300 3.060 2.223 2.207 2.244 0.093 3 0 "[ .]" 1
70 2 8 DT H2'' 2 9 DC H6 2.680 2.300 3.060 2.222 2.202 2.238 0.098 3 0 "[ .]" 1
71 1 8 DT H2' 1 9 DC H6 3.400 2.800 4.000 3.113 3.045 3.138 . 0 0 "[ .]" 1
72 2 8 DT H2' 2 9 DC H6 3.400 2.800 4.000 3.110 3.031 3.140 . 0 0 "[ .]" 1
73 1 9 DC H2' 1 9 DC H6 2.330 2.030 2.630 2.019 2.006 2.029 0.024 2 0 "[ .]" 1
74 2 9 DC H2' 2 9 DC H6 2.330 2.030 2.630 2.020 2.011 2.029 0.019 2 0 "[ .]" 1
75 1 9 DC H2'' 1 10 DG H8 2.920 2.470 3.370 2.359 2.329 2.400 0.141 2 0 "[ .]" 1
76 2 9 DC H2'' 2 10 DG H8 2.920 2.470 3.370 2.362 2.347 2.392 0.123 4 0 "[ .]" 1
77 1 9 DC H2' 1 10 DG H8 3.200 2.750 3.650 3.700 3.688 3.727 0.077 1 0 "[ .]" 1
78 2 9 DC H2' 2 10 DG H8 3.200 2.750 3.650 3.708 3.688 3.736 0.086 1 0 "[ .]" 1
79 1 10 DG H2' 1 10 DG H8 2.280 . 2.580 2.198 2.181 2.214 . 0 0 "[ .]" 1
80 2 10 DG H2' 2 10 DG H8 2.280 . 2.580 2.207 2.190 2.222 . 0 0 "[ .]" 1
81 1 10 DG H2'' 1 11 DC H6 2.800 2.350 3.250 2.260 2.235 2.283 0.115 2 0 "[ .]" 1
82 2 10 DG H2'' 2 11 DC H6 2.800 2.350 3.250 2.267 2.246 2.290 0.104 2 0 "[ .]" 1
83 1 10 DG H2' 1 11 DC H6 3.500 2.750 4.250 3.655 3.645 3.665 . 0 0 "[ .]" 1
84 2 10 DG H2' 2 11 DC H6 3.500 2.750 4.250 3.678 3.645 3.714 . 0 0 "[ .]" 1
85 1 11 DC H2' 1 11 DC H6 2.330 2.030 2.630 2.463 2.436 2.487 . 0 0 "[ .]" 1
86 2 11 DC H2' 2 11 DC H6 2.330 2.030 2.630 2.469 2.421 2.496 . 0 0 "[ .]" 1
87 1 11 DC H2'' 1 12 DG H8 2.900 2.520 3.280 2.540 2.524 2.556 . 0 0 "[ .]" 1
88 2 11 DC H2'' 2 12 DG H8 2.900 2.520 3.280 2.530 2.510 2.537 0.010 1 0 "[ .]" 1
89 1 11 DC H2' 1 12 DG H8 3.120 2.670 3.570 3.044 3.019 3.064 . 0 0 "[ .]" 1
90 2 11 DC H2' 2 12 DG H8 3.120 2.670 3.570 3.032 2.982 3.067 . 0 0 "[ .]" 1
91 1 12 DG H2' 1 12 DG H8 2.300 . 2.600 2.406 2.381 2.422 . 0 0 "[ .]" 1
92 2 12 DG H2' 2 12 DG H8 2.300 . 2.600 2.408 2.367 2.432 . 0 0 "[ .]" 1
93 1 1 DC H1' 1 1 DC H4' 3.030 2.730 3.330 2.932 2.745 3.006 . 0 0 "[ .]" 1
94 2 1 DC H1' 2 1 DC H4' 3.030 2.730 3.330 2.929 2.697 3.054 0.033 5 0 "[ .]" 1
95 1 2 DG H1' 1 2 DG H4' 2.950 2.650 3.250 3.018 2.982 3.039 . 0 0 "[ .]" 1
96 2 2 DG H1' 2 2 DG H4' 2.950 2.650 3.250 3.022 2.998 3.041 . 0 0 "[ .]" 1
97 1 3 DC H1' 1 3 DC H4' 2.810 2.510 3.110 2.916 2.890 2.928 . 0 0 "[ .]" 1
98 2 3 DC H1' 2 3 DC H4' 2.810 2.510 3.110 2.913 2.894 2.924 . 0 0 "[ .]" 1
99 1 4 DG H1' 1 4 DG H4' 3.090 2.790 3.390 3.066 3.030 3.084 . 0 0 "[ .]" 1
100 2 4 DG H1' 2 4 DG H4' 3.090 2.790 3.390 3.065 3.040 3.075 . 0 0 "[ .]" 1
101 1 5 DA H1' 1 5 DA H4' 2.950 2.650 3.250 3.097 3.059 3.117 . 0 0 "[ .]" 1
102 2 5 DA H1' 2 5 DA H4' 2.950 2.650 3.250 3.104 3.078 3.113 . 0 0 "[ .]" 1
103 1 6 DA H1' 1 6 DA H4' 2.900 2.600 3.200 3.099 3.060 3.117 . 0 0 "[ .]" 1
104 2 6 DA H1' 2 6 DA H4' 2.900 2.600 3.200 3.097 3.072 3.114 . 0 0 "[ .]" 1
105 1 7 DT H1' 1 7 DT H4' 3.000 2.550 3.450 2.780 2.766 2.795 . 0 0 "[ .]" 1
106 2 7 DT H1' 2 7 DT H4' 3.000 2.550 3.450 2.781 2.756 2.794 . 0 0 "[ .]" 1
107 1 8 DT H1' 1 8 DT H4' 2.900 2.450 3.350 3.038 3.028 3.061 . 0 0 "[ .]" 1
108 2 8 DT H1' 2 8 DT H4' 2.900 2.450 3.350 3.031 3.021 3.043 . 0 0 "[ .]" 1
109 1 9 DC H1' 1 9 DC H4' 2.860 2.560 3.160 3.083 3.075 3.110 . 0 0 "[ .]" 1
110 2 9 DC H1' 2 9 DC H4' 2.860 2.560 3.160 3.080 3.069 3.101 . 0 0 "[ .]" 1
111 1 10 DG H1' 1 10 DG H4' 3.100 2.800 3.400 3.211 3.199 3.223 . 0 0 "[ .]" 1
112 2 10 DG H1' 2 10 DG H4' 3.100 2.800 3.400 3.210 3.195 3.226 . 0 0 "[ .]" 1
113 1 11 DC H1' 1 11 DC H4' 2.860 2.460 3.260 2.868 2.841 2.883 . 0 0 "[ .]" 1
114 2 11 DC H1' 2 11 DC H4' 2.860 2.460 3.260 2.881 2.865 2.890 . 0 0 "[ .]" 1
115 1 12 DG H1' 1 12 DG H4' 2.900 2.600 3.200 3.047 3.019 3.075 . 0 0 "[ .]" 1
116 2 12 DG H1' 2 12 DG H4' 2.900 2.600 3.200 3.046 3.029 3.058 . 0 0 "[ .]" 1
117 1 2 DG H2'' 1 3 DC H5 3.000 2.550 3.450 3.340 3.313 3.363 . 0 0 "[ .]" 1
118 2 2 DG H2'' 2 3 DC H5 3.000 2.550 3.450 3.344 3.297 3.361 . 0 0 "[ .]" 1
119 1 2 DG H2' 1 3 DC H5 3.700 3.100 4.300 3.786 3.753 3.802 . 0 0 "[ .]" 1
120 2 2 DG H2' 2 3 DC H5 3.700 3.100 4.300 3.785 3.741 3.812 . 0 0 "[ .]" 1
121 1 8 DT H2'' 1 9 DC H5 3.200 2.750 3.650 3.585 3.529 3.633 . 0 0 "[ .]" 1
122 2 8 DT H2'' 2 9 DC H5 3.200 2.750 3.650 3.593 3.549 3.626 . 0 0 "[ .]" 1
123 1 8 DT H2' 1 9 DC H5 3.300 2.850 3.750 3.103 3.027 3.150 . 0 0 "[ .]" 1
124 2 8 DT H2' 2 9 DC H5 3.300 2.850 3.750 3.112 3.069 3.151 . 0 0 "[ .]" 1
125 1 10 DG H2'' 1 11 DC H5 3.100 2.500 3.700 3.337 3.275 3.368 . 0 0 "[ .]" 1
126 2 10 DG H2'' 2 11 DC H5 3.100 2.500 3.700 3.311 3.254 3.346 . 0 0 "[ .]" 1
127 1 1 DC H1' 1 2 DG H5' 3.300 2.700 3.900 3.249 3.182 3.297 . 0 0 "[ .]" 1
128 2 1 DC H1' 2 2 DG H5' 3.300 2.700 3.900 3.253 3.213 3.303 . 0 0 "[ .]" 1
129 1 3 DC H1' 1 4 DG H5' 3.520 2.920 4.120 3.356 3.300 3.398 . 0 0 "[ .]" 1
130 2 3 DC H1' 2 4 DG H5' 3.520 2.920 4.120 3.358 3.302 3.410 . 0 0 "[ .]" 1
131 1 4 DG H1' 1 5 DA H5' 3.120 2.520 3.720 3.183 3.155 3.215 . 0 0 "[ .]" 1
132 2 4 DG H1' 2 5 DA H5' 3.120 2.520 3.720 3.188 3.156 3.212 . 0 0 "[ .]" 1
133 1 5 DA H1' 1 6 DA H5' 3.020 2.420 3.620 3.130 3.112 3.161 . 0 0 "[ .]" 1
134 2 5 DA H1' 2 6 DA H5' 3.020 2.420 3.620 3.128 3.085 3.165 . 0 0 "[ .]" 1
135 1 6 DA H1' 1 7 DT H5' 2.900 2.300 3.500 2.695 2.652 2.718 . 0 0 "[ .]" 1
136 2 6 DA H1' 2 7 DT H5' 2.900 2.300 3.500 2.689 2.657 2.722 . 0 0 "[ .]" 1
137 1 8 DT H1' 1 9 DC H5' 3.020 2.420 3.620 2.907 2.849 2.969 . 0 0 "[ .]" 1
138 2 8 DT H1' 2 9 DC H5' 3.020 2.420 3.620 2.906 2.856 2.954 . 0 0 "[ .]" 1
139 1 9 DC H1' 1 10 DG H5' 3.430 2.830 4.030 2.903 2.839 2.953 . 0 0 "[ .]" 1
140 2 9 DC H1' 2 10 DG H5' 3.430 2.830 4.030 2.918 2.833 3.001 . 0 0 "[ .]" 1
141 1 10 DG H1' 1 11 DC H5' 3.130 2.530 3.730 2.778 2.759 2.807 . 0 0 "[ .]" 1
142 2 10 DG H1' 2 11 DC H5' 3.130 2.530 3.730 2.803 2.759 2.871 . 0 0 "[ .]" 1
143 1 6 DA H8 1 7 DT M7 2.570 2.270 2.870 2.832 2.811 2.875 0.005 1 0 "[ .]" 1
144 2 6 DA H8 2 7 DT M7 2.570 2.270 2.870 2.831 2.814 2.857 . 0 0 "[ .]" 1
145 1 7 DT H6 1 8 DT M7 2.590 2.290 2.890 2.845 2.763 2.905 0.015 1 0 "[ .]" 1
146 2 7 DT H6 2 8 DT M7 2.590 2.290 2.890 2.822 2.653 2.884 . 0 0 "[ .]" 1
147 1 6 DA H2'' 1 7 DT M7 2.630 2.330 2.930 2.932 2.907 2.975 0.045 1 0 "[ .]" 1
148 2 6 DA H2'' 2 7 DT M7 2.630 2.330 2.930 2.938 2.902 2.995 0.065 1 0 "[ .]" 1
149 1 6 DA H2' 1 7 DT M7 2.620 2.320 2.920 2.421 2.401 2.460 . 0 0 "[ .]" 1
150 2 6 DA H2' 2 7 DT M7 2.620 2.320 2.920 2.425 2.408 2.453 . 0 0 "[ .]" 1
151 1 7 DT H2'' 1 8 DT M7 2.630 2.330 2.930 3.085 3.047 3.113 0.183 5 0 "[ .]" 1
152 2 7 DT H2'' 2 8 DT M7 2.630 2.330 2.930 3.107 3.071 3.174 0.244 2 0 "[ .]" 1
153 1 7 DT H2' 1 8 DT M7 2.530 2.230 2.830 2.146 2.039 2.334 0.191 4 0 "[ .]" 1
154 2 7 DT H2' 2 8 DT M7 2.530 2.230 2.830 2.106 2.048 2.327 0.182 4 0 "[ .]" 1
155 1 7 DT M7 1 8 DT M7 2.600 . 3.200 2.666 2.549 2.751 . 0 0 "[ .]" 1
156 2 7 DT M7 2 8 DT M7 2.600 . 3.200 2.704 2.624 2.760 . 0 0 "[ .]" 1
157 1 7 DT H2'' 1 8 DT H6 2.400 . 2.850 2.309 2.296 2.332 . 0 0 "[ .]" 1
158 2 7 DT H2'' 2 8 DT H6 2.400 . 2.850 2.305 2.283 2.321 . 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 56
_Distance_constraint_stats_list.Viol_count 101
_Distance_constraint_stats_list.Viol_total 30.015
_Distance_constraint_stats_list.Viol_max 0.145
_Distance_constraint_stats_list.Viol_rms 0.0357
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0214
_Distance_constraint_stats_list.Viol_average_violations_only 0.0594
_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 0.632 0.100 2 0 "[ .]"
1 2 DG 0.751 0.131 2 0 "[ .]"
1 3 DC 1.134 0.145 2 0 "[ .]"
1 4 DG 0.523 0.107 3 0 "[ .]"
1 5 DA 0.034 0.016 3 0 "[ .]"
1 6 DA 0.000 0.000 . 0 "[ .]"
1 7 DT 0.003 0.003 1 0 "[ .]"
1 8 DT 0.039 0.021 3 0 "[ .]"
1 9 DC 0.558 0.113 2 0 "[ .]"
1 10 DG 1.047 0.121 2 0 "[ .]"
1 11 DC 0.702 0.108 3 0 "[ .]"
1 12 DG 0.580 0.116 2 0 "[ .]"
2 1 DC 0.580 0.116 2 0 "[ .]"
2 2 DG 0.702 0.108 3 0 "[ .]"
2 3 DC 1.047 0.121 2 0 "[ .]"
2 4 DG 0.558 0.113 2 0 "[ .]"
2 5 DA 0.039 0.021 3 0 "[ .]"
2 6 DA 0.003 0.003 1 0 "[ .]"
2 7 DT 0.000 0.000 . 0 "[ .]"
2 8 DT 0.034 0.016 3 0 "[ .]"
2 9 DC 0.523 0.107 3 0 "[ .]"
2 10 DG 1.134 0.145 2 0 "[ .]"
2 11 DC 0.751 0.131 2 0 "[ .]"
2 12 DG 0.632 0.100 2 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 N4 2 12 DG O6 2.900 2.650 3.150 2.613 2.577 2.670 0.073 2 0 "[ .]" 2
2 1 1 DC N3 2 12 DG H1 1.850 . 1.950 1.685 1.650 1.709 0.100 2 0 "[ .]" 2
3 1 1 DC O2 2 12 DG N2 2.900 2.650 3.150 2.739 2.709 2.797 . 0 0 "[ .]" 2
4 1 2 DG O6 2 11 DC N4 2.900 2.650 3.150 2.821 2.785 2.890 . 0 0 "[ .]" 2
5 1 2 DG H1 2 11 DC N3 1.850 . 1.950 1.700 1.671 1.756 0.079 2 0 "[ .]" 2
6 1 2 DG N2 2 11 DC O2 2.900 2.650 3.150 2.551 2.519 2.586 0.131 2 0 "[ .]" 2
7 1 3 DC N4 2 10 DG O6 2.900 2.650 3.150 2.672 2.628 2.705 0.022 2 0 "[ .]" 2
8 1 3 DC N3 2 10 DG H1 1.850 . 1.950 1.642 1.605 1.663 0.145 2 0 "[ .]" 2
9 1 3 DC O2 2 10 DG N2 2.900 2.650 3.150 2.595 2.559 2.623 0.091 2 0 "[ .]" 2
10 1 4 DG O6 2 9 DC N4 2.900 2.650 3.150 2.659 2.622 2.730 0.028 3 0 "[ .]" 2
11 1 4 DG H1 2 9 DC N3 1.850 . 1.950 1.669 1.643 1.693 0.107 3 0 "[ .]" 2
12 1 4 DG N2 2 9 DC O2 2.900 2.650 3.150 2.658 2.631 2.697 0.019 1 0 "[ .]" 2
13 1 5 DA N6 2 8 DT O4 2.900 2.650 3.150 2.836 2.804 2.871 . 0 0 "[ .]" 2
14 1 5 DA N1 2 8 DT H3 1.850 . 1.950 1.778 1.734 1.839 0.016 3 0 "[ .]" 2
15 1 6 DA N6 2 7 DT O4 2.900 2.650 3.150 2.796 2.737 2.859 . 0 0 "[ .]" 2
16 1 6 DA N1 2 7 DT H3 1.850 . 1.950 1.816 1.757 1.892 . 0 0 "[ .]" 2
17 1 7 DT O4 2 6 DA N6 2.900 2.650 3.150 2.793 2.728 2.865 . 0 0 "[ .]" 2
18 1 7 DT H3 2 6 DA N1 1.850 . 1.950 1.812 1.747 1.899 0.003 1 0 "[ .]" 2
19 1 8 DT O4 2 5 DA N6 2.900 2.650 3.150 2.831 2.793 2.876 . 0 0 "[ .]" 2
20 1 8 DT H3 2 5 DA N1 1.850 . 1.950 1.774 1.729 1.836 0.021 3 0 "[ .]" 2
21 1 9 DC N4 2 4 DG O6 2.900 2.650 3.150 2.654 2.610 2.725 0.040 2 0 "[ .]" 2
22 1 9 DC N3 2 4 DG H1 1.850 . 1.950 1.663 1.637 1.683 0.113 2 0 "[ .]" 2
23 1 9 DC O2 2 4 DG N2 2.900 2.650 3.150 2.652 2.626 2.688 0.024 3 0 "[ .]" 2
24 1 10 DG O6 2 3 DC N4 2.900 2.650 3.150 2.679 2.651 2.711 . 0 0 "[ .]" 2
25 1 10 DG H1 2 3 DC N3 1.850 . 1.950 1.646 1.629 1.671 0.121 2 0 "[ .]" 2
26 1 10 DG N2 2 3 DC O2 2.900 2.650 3.150 2.601 2.574 2.618 0.076 2 0 "[ .]" 2
27 1 11 DC N4 2 2 DG O6 2.900 2.650 3.150 2.822 2.786 2.846 . 0 0 "[ .]" 2
28 1 11 DC N3 2 2 DG H1 1.850 . 1.950 1.703 1.682 1.734 0.068 3 0 "[ .]" 2
29 1 11 DC O2 2 2 DG N2 2.900 2.650 3.150 2.557 2.542 2.586 0.108 3 0 "[ .]" 2
30 1 12 DG O6 2 1 DC N4 2.900 2.650 3.150 2.617 2.558 2.668 0.092 2 0 "[ .]" 2
31 1 12 DG H1 2 1 DC N3 1.850 . 1.950 1.686 1.634 1.724 0.116 2 0 "[ .]" 2
32 1 12 DG N2 2 1 DC O2 2.900 2.650 3.150 2.740 2.720 2.783 . 0 0 "[ .]" 2
33 1 1 DC O2 2 12 DG O6 5.300 . 5.300 4.927 4.853 4.989 . 0 0 "[ .]" 2
34 1 1 DC N4 2 12 DG N2 5.400 . 5.400 5.409 5.373 5.464 0.064 1 0 "[ .]" 2
35 1 2 DG O6 2 11 DC O2 5.300 . 5.300 5.208 5.140 5.276 . 0 0 "[ .]" 2
36 1 2 DG N2 2 11 DC N4 5.400 . 5.400 5.266 5.244 5.303 . 0 0 "[ .]" 2
37 1 3 DC O2 2 10 DG O6 5.300 . 5.300 4.920 4.792 4.984 . 0 0 "[ .]" 2
38 1 3 DC N4 2 10 DG N2 5.400 . 5.400 5.459 5.428 5.531 0.131 1 0 "[ .]" 2
39 1 4 DG O6 2 9 DC O2 5.300 . 5.300 5.125 5.004 5.186 . 0 0 "[ .]" 2
40 1 4 DG N2 2 9 DC N4 5.400 . 5.400 5.330 5.291 5.425 0.025 1 0 "[ .]" 2
41 1 5 DA H2 2 8 DT O4 5.300 . 5.300 5.268 5.240 5.312 0.012 1 0 "[ .]" 2
42 1 5 DA N6 2 8 DT O2 5.400 . 5.400 5.120 5.004 5.185 . 0 0 "[ .]" 2
43 1 6 DA H2 2 7 DT O4 5.300 . 5.300 5.175 5.130 5.215 . 0 0 "[ .]" 2
44 1 6 DA N6 2 7 DT O2 5.400 . 5.400 5.215 5.182 5.260 . 0 0 "[ .]" 2
45 1 7 DT O4 2 6 DA H2 5.300 . 5.300 5.184 5.148 5.230 . 0 0 "[ .]" 2
46 1 7 DT O2 2 6 DA N6 5.400 . 5.400 5.201 5.143 5.249 . 0 0 "[ .]" 2
47 1 8 DT O4 2 5 DA H2 5.300 . 5.300 5.263 5.233 5.287 . 0 0 "[ .]" 2
48 1 8 DT O2 2 5 DA N6 5.400 . 5.400 5.119 5.009 5.182 . 0 0 "[ .]" 2
49 1 9 DC O2 2 4 DG O6 5.300 . 5.300 5.135 5.037 5.184 . 0 0 "[ .]" 2
50 1 9 DC N4 2 4 DG N2 5.400 . 5.400 5.314 5.277 5.402 0.002 1 0 "[ .]" 2
51 1 10 DG O6 2 3 DC O2 5.300 . 5.300 4.929 4.810 4.988 . 0 0 "[ .]" 2
52 1 10 DG N2 2 3 DC N4 5.400 . 5.400 5.457 5.425 5.520 0.120 1 0 "[ .]" 2
53 1 11 DC O2 2 2 DG O6 5.300 . 5.300 5.210 5.166 5.236 . 0 0 "[ .]" 2
54 1 11 DC N4 2 2 DG N2 5.400 . 5.400 5.268 5.248 5.285 . 0 0 "[ .]" 2
55 1 12 DG O6 2 1 DC O2 5.300 . 5.300 4.943 4.885 4.990 . 0 0 "[ .]" 2
56 1 12 DG N2 2 1 DC N4 5.400 . 5.400 5.400 5.365 5.463 0.063 1 0 "[ .]" 2
stop_
save_
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