NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
369967 |
1bjh   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1bjh
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 669
_Distance_constraint_stats_list.Viol_total 405.231
_Distance_constraint_stats_list.Viol_max 0.249
_Distance_constraint_stats_list.Viol_rms 0.0286
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0100
_Distance_constraint_stats_list.Viol_average_violations_only 0.0379
_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 0.680 0.048 10 0 "[ . 1 . ]"
1 2 DT 2.010 0.048 10 0 "[ . 1 . ]"
1 3 DA 1.782 0.036 5 0 "[ . 1 . ]"
1 4 DC 1.002 0.031 12 0 "[ . 1 . ]"
1 5 DA 8.435 0.249 13 0 "[ . 1 . ]"
1 6 DA 12.430 0.249 13 0 "[ . 1 . ]"
1 7 DA 6.784 0.107 10 0 "[ . 1 . ]"
1 8 DG 3.452 0.075 15 0 "[ . 1 . ]"
1 9 DT 4.355 0.075 15 0 "[ . 1 . ]"
1 10 DA 0.919 0.029 10 0 "[ . 1 . ]"
1 11 DC 0.278 0.021 16 0 "[ . 1 . ]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 1 DG H1 1 2 DT H3 . 3.200 4.900 3.197 3.195 3.197 0.005 10 0 "[ . 1 . ]" 1
2 1 2 DT H3 1 9 DT H3 . 3.400 4.600 4.452 4.366 4.475 . 0 0 "[ . 1 . ]" 1
3 1 8 DG H1 1 9 DT H3 . 3.400 4.600 3.381 3.381 3.382 0.019 15 0 "[ . 1 . ]" 1
4 1 2 DT H3 1 10 DA H2 . 2.800 3.100 3.038 2.997 3.086 . 0 0 "[ . 1 . ]" 1
5 1 3 DA H2 1 9 DT H3 . 2.800 3.100 3.111 3.109 3.112 0.012 9 0 "[ . 1 . ]" 1
6 1 10 DA H8 1 11 DC H6 . 3.500 5.800 4.695 4.282 4.822 . 0 0 "[ . 1 . ]" 1
7 1 9 DT H6 1 10 DA H8 . 4.000 5.200 4.895 4.884 4.944 . 0 0 "[ . 1 . ]" 1
8 1 8 DG H8 1 9 DT H6 . 4.000 5.200 5.273 5.271 5.275 0.075 15 0 "[ . 1 . ]" 1
9 1 7 DA H8 1 8 DG H8 . 4.000 10.000 4.056 4.046 4.065 . 0 0 "[ . 1 . ]" 1
10 1 6 DA H8 1 7 DA H8 . 5.000 10.000 7.504 7.496 7.530 . 0 0 "[ . 1 . ]" 1
11 1 5 DA H8 1 6 DA H8 . 3.800 4.700 4.758 4.757 4.759 0.059 12 0 "[ . 1 . ]" 1
12 1 4 DC H6 1 5 DA H8 . 4.000 5.200 4.802 4.781 4.830 . 0 0 "[ . 1 . ]" 1
13 1 3 DA H8 1 4 DC H6 . 4.000 5.200 4.842 4.824 4.873 . 0 0 "[ . 1 . ]" 1
14 1 2 DT H6 1 3 DA H8 . 4.000 5.200 4.246 4.225 4.277 . 0 0 "[ . 1 . ]" 1
15 1 1 DG H8 1 2 DT H6 . 3.600 5.900 5.582 5.542 5.597 . 0 0 "[ . 1 . ]" 1
16 1 5 DA H2 1 6 DA H2 . 3.500 4.500 4.071 4.059 4.082 . 0 0 "[ . 1 . ]" 1
17 1 6 DA H2 1 7 DA H2 . 4.500 20.000 11.549 11.526 11.566 . 0 0 "[ . 1 . ]" 1
18 1 5 DA H2 1 7 DA H2 . 4.500 20.000 8.100 8.073 8.128 . 0 0 "[ . 1 . ]" 1
19 1 1 DG H1' 1 1 DG H8 . 3.000 4.400 3.819 3.816 3.840 . 0 0 "[ . 1 . ]" 1
20 1 1 DG H1' 1 2 DT H6 . 3.700 5.300 4.663 4.618 4.682 . 0 0 "[ . 1 . ]" 1
21 1 2 DT H1' 1 2 DT H6 . 3.300 3.800 3.756 3.754 3.761 . 0 0 "[ . 1 . ]" 1
22 1 2 DT H1' 1 3 DA H8 . 3.400 3.800 3.715 3.696 3.723 . 0 0 "[ . 1 . ]" 1
23 1 3 DA H1' 1 3 DA H8 . 3.500 4.000 3.913 3.912 3.918 . 0 0 "[ . 1 . ]" 1
24 1 3 DA H1' 1 4 DC H6 . 3.900 4.200 3.899 3.898 3.907 0.002 12 0 "[ . 1 . ]" 1
25 1 4 DC H1' 1 4 DC H6 . 3.300 3.700 3.730 3.729 3.731 0.031 12 0 "[ . 1 . ]" 1
26 1 4 DC H1' 1 5 DA H8 . 4.000 5.200 5.107 5.097 5.130 . 0 0 "[ . 1 . ]" 1
27 1 5 DA H1' 1 5 DA H8 . 3.500 3.800 3.780 3.776 3.781 . 0 0 "[ . 1 . ]" 1
28 1 5 DA H1' 1 6 DA H8 . 3.100 3.400 3.205 3.188 3.221 . 0 0 "[ . 1 . ]" 1
29 1 6 DA H1' 1 6 DA H8 . 3.400 3.800 3.847 3.846 3.848 0.048 11 0 "[ . 1 . ]" 1
30 1 6 DA H1' 1 7 DA H8 . 4.500 6.000 4.423 4.420 4.424 0.080 10 0 "[ . 1 . ]" 1
31 1 7 DA H1' 1 7 DA H8 . 3.500 3.900 3.925 3.924 3.926 0.026 12 0 "[ . 1 . ]" 1
32 1 7 DA H1' 1 8 DG H8 . 3.200 3.900 3.903 3.903 3.904 0.004 14 0 "[ . 1 . ]" 1
33 1 8 DG H1' 1 8 DG H8 . 3.500 5.000 3.900 3.899 3.902 . 0 0 "[ . 1 . ]" 1
34 1 8 DG H1' 1 9 DT H6 . 3.100 3.500 3.503 3.502 3.504 0.004 10 0 "[ . 1 . ]" 1
35 1 9 DT H1' 1 9 DT H6 . 3.500 3.800 3.736 3.735 3.737 . 0 0 "[ . 1 . ]" 1
36 1 9 DT H1' 1 10 DA H8 . 3.200 3.700 3.708 3.707 3.708 0.008 12 0 "[ . 1 . ]" 1
37 1 10 DA H1' 1 10 DA H8 . 3.500 4.000 3.924 3.923 3.924 . 0 0 "[ . 1 . ]" 1
38 1 10 DA H1' 1 11 DC H6 . 2.900 4.400 3.510 3.365 4.407 0.007 10 0 "[ . 1 . ]" 1
39 1 11 DC H1' 1 11 DC H6 . 2.800 4.400 3.740 3.736 3.754 . 0 0 "[ . 1 . ]" 1
40 1 3 DA H2 1 10 DA H1' . 4.200 5.200 4.358 4.314 4.424 . 0 0 "[ . 1 . ]" 1
41 1 3 DA H2 1 4 DC H1' . 4.200 10.000 4.626 4.613 4.667 . 0 0 "[ . 1 . ]" 1
42 1 10 DA H2 1 11 DC H1' . 3.500 9.400 3.660 3.558 4.647 . 0 0 "[ . 1 . ]" 1
43 1 3 DA H1' 1 10 DA H2 . 4.200 9.400 4.180 4.177 4.185 0.023 7 0 "[ . 1 . ]" 1
44 1 5 DA H1' 1 6 DA H2 . 4.500 10.000 6.776 6.726 6.793 . 0 0 "[ . 1 . ]" 1
45 1 6 DA H2 1 7 DA H1' . 4.500 20.000 10.824 10.812 10.844 . 0 0 "[ . 1 . ]" 1
46 1 5 DA H2 1 6 DA H1' . 3.900 5.000 4.183 4.161 4.195 . 0 0 "[ . 1 . ]" 1
47 1 5 DA H2 1 7 DA H1' . 4.500 10.000 8.131 8.104 8.162 . 0 0 "[ . 1 . ]" 1
48 1 5 DA H2 1 8 DG H1' . 4.500 10.000 9.043 9.011 9.074 . 0 0 "[ . 1 . ]" 1
49 1 4 DC H5 1 5 DA H2 . 4.000 5.000 4.300 4.259 4.328 . 0 0 "[ . 1 . ]" 1
50 1 6 DA H1' 1 7 DA H2 . 4.500 10.000 8.137 8.102 8.149 . 0 0 "[ . 1 . ]" 1
51 1 7 DA H2 1 8 DG H1' . 3.700 4.600 3.697 3.695 3.698 0.005 14 0 "[ . 1 . ]" 1
52 1 6 DA H4' 1 7 DA H2 . 4.400 20.000 5.537 5.502 5.548 . 0 0 "[ . 1 . ]" 1
53 1 6 DA H5' 1 7 DA H2 . 4.300 20.000 4.226 4.224 4.228 0.076 8 0 "[ . 1 . ]" 1
54 1 6 DA H5'' 1 7 DA H2 . 4.300 20.000 5.597 5.591 5.607 . 0 0 "[ . 1 . ]" 1
55 1 6 DA H3' 1 7 DA H8 . 4.400 20.000 5.875 5.838 5.885 . 0 0 "[ . 1 . ]" 1
56 1 1 DG H5' 1 1 DG H8 . 3.900 10.000 4.575 3.980 5.431 . 0 0 "[ . 1 . ]" 1
57 1 1 DG H5'' 1 1 DG H8 . 3.900 10.000 4.942 3.942 5.384 . 0 0 "[ . 1 . ]" 1
58 1 2 DT H5' 1 2 DT H6 . 4.300 10.000 4.270 4.263 4.275 0.037 10 0 "[ . 1 . ]" 1
59 1 2 DT H5'' 1 2 DT H6 . 4.300 10.000 4.914 4.881 4.924 . 0 0 "[ . 1 . ]" 1
60 1 3 DA H5'' 1 3 DA H8 . 4.400 10.000 5.469 5.456 5.483 . 0 0 "[ . 1 . ]" 1
61 1 3 DA H5' 1 3 DA H8 . 4.400 10.000 4.768 4.753 4.794 . 0 0 "[ . 1 . ]" 1
62 1 4 DC H5'' 1 4 DC H6 . 4.400 10.000 5.058 5.041 5.065 . 0 0 "[ . 1 . ]" 1
63 1 4 DC H5' 1 4 DC H6 . 4.400 10.000 4.616 4.606 4.620 . 0 0 "[ . 1 . ]" 1
64 1 5 DA H5'' 1 5 DA H8 . 4.400 10.000 5.609 5.599 5.618 . 0 0 "[ . 1 . ]" 1
65 1 5 DA H5' 1 5 DA H8 . 4.400 10.000 5.315 5.308 5.325 . 0 0 "[ . 1 . ]" 1
66 1 8 DG H5'' 1 8 DG H8 . 4.400 10.000 5.373 5.367 5.379 . 0 0 "[ . 1 . ]" 1
67 1 8 DG H5' 1 8 DG H8 . 4.400 10.000 4.877 4.873 4.879 . 0 0 "[ . 1 . ]" 1
68 1 9 DT H5'' 1 9 DT H6 . 4.300 10.000 4.669 4.662 4.671 . 0 0 "[ . 1 . ]" 1
69 1 9 DT H5' 1 9 DT H6 . 4.300 10.000 4.271 4.269 4.272 0.031 14 0 "[ . 1 . ]" 1
70 1 10 DA H5'' 1 10 DA H8 . 4.400 10.000 5.299 5.253 5.308 . 0 0 "[ . 1 . ]" 1
71 1 10 DA H5' 1 10 DA H8 . 4.400 10.000 4.710 4.640 4.722 . 0 0 "[ . 1 . ]" 1
72 1 11 DC H5'' 1 11 DC H6 . 3.900 10.000 4.930 4.782 5.802 . 0 0 "[ . 1 . ]" 1
73 1 11 DC H5' 1 11 DC H6 . 3.900 10.000 4.359 4.216 5.238 . 0 0 "[ . 1 . ]" 1
74 1 6 DA H5'' 1 7 DA H8 . 4.500 20.000 6.114 6.110 6.122 . 0 0 "[ . 1 . ]" 1
75 1 6 DA H5' 1 7 DA H8 . 4.500 20.000 5.419 5.406 5.455 . 0 0 "[ . 1 . ]" 1
76 1 1 DG H2' 1 1 DG H8 . 2.100 3.500 3.322 3.228 3.354 . 0 0 "[ . 1 . ]" 1
77 1 1 DG H2'' 1 1 DG H8 . 3.600 4.800 4.534 4.495 4.554 . 0 0 "[ . 1 . ]" 1
78 1 1 DG H2' 1 2 DT H6 . . 3.300 2.608 2.571 2.624 . 0 0 "[ . 1 . ]" 1
79 1 1 DG H2'' 1 2 DT H6 . . 3.300 2.439 2.420 2.476 . 0 0 "[ . 1 . ]" 1
80 1 2 DT H2' 1 2 DT H6 . . 2.200 2.197 2.195 2.201 0.001 2 0 "[ . 1 . ]" 1
81 1 2 DT H2'' 1 2 DT H6 . 3.200 3.800 3.512 3.506 3.522 . 0 0 "[ . 1 . ]" 1
82 1 2 DT H2' 1 3 DA H8 . 3.600 4.400 3.580 3.577 3.586 0.023 12 0 "[ . 1 . ]" 1
83 1 2 DT H2'' 1 3 DA H8 . 2.500 3.000 2.495 2.491 2.499 0.009 2 0 "[ . 1 . ]" 1
84 1 3 DA H2' 1 3 DA H8 . 2.300 2.500 2.339 2.335 2.345 . 0 0 "[ . 1 . ]" 1
85 1 3 DA H2'' 1 3 DA H8 . 3.500 4.000 3.618 3.612 3.628 . 0 0 "[ . 1 . ]" 1
86 1 3 DA H2' 1 4 DC H6 . 3.800 4.600 3.787 3.786 3.790 0.014 12 0 "[ . 1 . ]" 1
87 1 3 DA H2'' 1 4 DC H6 . 2.400 3.000 2.395 2.390 2.397 0.010 8 0 "[ . 1 . ]" 1
88 1 4 DC H2' 1 4 DC H6 . 2.100 2.300 2.142 2.138 2.144 . 0 0 "[ . 1 . ]" 1
89 1 4 DC H2'' 1 4 DC H6 . 3.200 3.600 3.339 3.334 3.342 . 0 0 "[ . 1 . ]" 1
90 1 4 DC H2' 1 5 DA H8 . 3.600 4.000 3.817 3.798 3.833 . 0 0 "[ . 1 . ]" 1
91 1 4 DC H2'' 1 5 DA H8 . 2.800 3.200 2.905 2.894 2.925 . 0 0 "[ . 1 . ]" 1
92 1 5 DA H2' 1 5 DA H8 . 2.200 2.400 2.337 2.334 2.340 . 0 0 "[ . 1 . ]" 1
93 1 5 DA H2'' 1 5 DA H8 . 2.800 3.200 3.144 3.131 3.148 . 0 0 "[ . 1 . ]" 1
94 1 5 DA H2' 1 6 DA H8 . 4.000 4.600 4.307 4.305 4.310 . 0 0 "[ . 1 . ]" 1
95 1 5 DA H2'' 1 6 DA H8 . 2.700 3.400 2.622 2.621 2.624 0.079 10 0 "[ . 1 . ]" 1
96 1 6 DA H2' 1 6 DA H8 . . 2.300 2.352 2.351 2.354 0.054 10 0 "[ . 1 . ]" 1
97 1 6 DA H2'' 1 6 DA H8 . 3.400 3.800 3.763 3.760 3.766 . 0 0 "[ . 1 . ]" 1
98 1 6 DA H2' 1 7 DA H8 . 5.000 10.000 6.710 6.701 6.713 . 0 0 "[ . 1 . ]" 1
99 1 6 DA H2'' 1 7 DA H8 . 5.000 10.000 6.169 6.134 6.179 . 0 0 "[ . 1 . ]" 1
100 1 7 DA H2' 1 7 DA H8 . 2.400 2.900 2.311 2.311 2.312 0.089 9 0 "[ . 1 . ]" 1
101 1 7 DA H2'' 1 7 DA H8 . 3.300 4.000 3.541 3.536 3.555 . 0 0 "[ . 1 . ]" 1
102 1 7 DA H2' 1 8 DG H8 . 3.400 3.900 3.493 3.460 3.507 . 0 0 "[ . 1 . ]" 1
103 1 7 DA H2'' 1 8 DG H8 . 2.300 2.800 2.469 2.453 2.479 . 0 0 "[ . 1 . ]" 1
104 1 8 DG H2' 1 8 DG H8 . 2.200 2.300 2.313 2.311 2.314 0.014 10 0 "[ . 1 . ]" 1
105 1 8 DG H2'' 1 8 DG H8 . 3.500 4.000 3.696 3.695 3.701 . 0 0 "[ . 1 . ]" 1
106 1 8 DG H2' 1 9 DT H6 . 3.900 4.300 3.909 3.903 3.913 . 0 0 "[ . 1 . ]" 1
107 1 8 DG H2'' 1 9 DT H6 . 2.400 2.800 2.332 2.331 2.335 0.069 14 0 "[ . 1 . ]" 1
108 1 9 DT H2' 1 9 DT H6 . . 2.200 2.208 2.206 2.210 0.010 10 0 "[ . 1 . ]" 1
109 1 9 DT H2'' 1 9 DT H6 . 3.300 3.800 3.598 3.595 3.604 . 0 0 "[ . 1 . ]" 1
110 1 9 DT H2' 1 10 DA H8 . 3.800 4.300 3.790 3.789 3.799 0.011 8 0 "[ . 1 . ]" 1
111 1 9 DT H2'' 1 10 DA H8 . 2.500 3.000 2.480 2.471 2.483 0.029 10 0 "[ . 1 . ]" 1
112 1 10 DA H2' 1 10 DA H8 . 2.200 2.400 2.388 2.383 2.403 0.003 10 0 "[ . 1 . ]" 1
113 1 10 DA H2'' 1 10 DA H8 . 3.400 3.800 3.670 3.663 3.698 . 0 0 "[ . 1 . ]" 1
114 1 10 DA H2' 1 11 DC H6 . 3.000 4.300 3.685 3.474 3.761 . 0 0 "[ . 1 . ]" 1
115 1 10 DA H2'' 1 11 DC H6 . . 4.200 2.280 2.249 2.662 . 0 0 "[ . 1 . ]" 1
116 1 11 DC H2' 1 11 DC H6 . . 3.100 2.290 2.272 2.489 . 0 0 "[ . 1 . ]" 1
117 1 11 DC H2'' 1 11 DC H6 . 2.700 4.300 3.626 3.165 3.662 . 0 0 "[ . 1 . ]" 1
118 1 6 DA H4' 1 7 DA H8 . 3.600 4.000 3.588 3.587 3.590 0.013 9 0 "[ . 1 . ]" 1
119 1 6 DA H1' 1 7 DA H1' . 4.500 20.000 7.003 6.999 7.008 . 0 0 "[ . 1 . ]" 1
120 1 5 DA H1' 1 6 DA H3' . 4.500 20.000 6.110 6.091 6.119 . 0 0 "[ . 1 . ]" 1
121 1 6 DA H1' 1 7 DA H3' . 4.500 20.000 7.652 7.641 7.687 . 0 0 "[ . 1 . ]" 1
122 1 4 DC H1' 1 5 DA H4' . 3.500 4.500 3.918 3.909 3.926 . 0 0 "[ . 1 . ]" 1
123 1 5 DA H1' 1 6 DA H4' . 4.300 10.000 4.814 4.778 4.826 . 0 0 "[ . 1 . ]" 1
124 1 6 DA H1' 1 7 DA H4' . 4.500 10.000 6.930 6.924 6.945 . 0 0 "[ . 1 . ]" 1
125 1 7 DA H1' 1 8 DG H4' . 3.500 4.500 3.732 3.728 3.737 . 0 0 "[ . 1 . ]" 1
126 1 1 DG H1' 1 1 DG H5' . 4.300 9.000 4.548 4.466 4.779 . 0 0 "[ . 1 . ]" 1
127 1 1 DG H1' 1 1 DG H5'' . 4.300 9.000 4.685 4.436 4.812 . 0 0 "[ . 1 . ]" 1
128 1 1 DG H1' 1 2 DT H5' . 2.800 3.200 3.239 3.234 3.248 0.048 10 0 "[ . 1 . ]" 1
129 1 2 DT H1' 1 3 DA H5' . 2.800 3.200 3.198 3.178 3.203 0.003 9 0 "[ . 1 . ]" 1
130 1 3 DA H1' 1 4 DC H5' . 2.800 3.200 3.100 3.087 3.135 . 0 0 "[ . 1 . ]" 1
131 1 4 DC H1' 1 5 DA H5' . 2.200 2.600 2.301 2.300 2.303 . 0 0 "[ . 1 . ]" 1
132 1 4 DC H1' 1 5 DA H5'' . 3.000 4.000 4.013 4.013 4.014 0.014 10 0 "[ . 1 . ]" 1
133 1 5 DA H1' 1 6 DA H5'' . 4.300 5.000 5.131 5.130 5.132 0.132 16 0 "[ . 1 . ]" 1
134 1 5 DA H1' 1 6 DA H5' . 4.300 10.000 4.052 4.051 4.053 0.249 13 0 "[ . 1 . ]" 1
135 1 6 DA H1' 1 7 DA H5'' . 4.500 10.000 4.978 4.963 5.016 . 0 0 "[ . 1 . ]" 1
136 1 6 DA H1' 1 7 DA H5' . 4.500 10.000 6.461 6.449 6.491 . 0 0 "[ . 1 . ]" 1
137 1 7 DA H1' 1 7 DA H5'' . 4.500 9.000 4.394 4.393 4.395 0.107 10 0 "[ . 1 . ]" 1
138 1 7 DA H1' 1 8 DG H5' . 2.300 2.800 2.418 2.416 2.420 . 0 0 "[ . 1 . ]" 1
139 1 7 DA H1' 1 8 DG H5'' . 3.000 4.000 4.034 4.033 4.035 0.035 10 0 "[ . 1 . ]" 1
140 1 8 DG H1' 1 9 DT H5' . 2.800 3.200 3.175 3.160 3.187 . 0 0 "[ . 1 . ]" 1
141 1 9 DT H1' 1 10 DA H5' . 2.800 3.200 2.977 2.943 2.988 . 0 0 "[ . 1 . ]" 1
142 1 10 DA H1' 1 11 DC H5' . 2.300 3.700 2.825 2.771 2.853 . 0 0 "[ . 1 . ]" 1
143 1 5 DA H3' 1 6 DA H5'' . 4.500 10.000 5.837 5.835 5.842 . 0 0 "[ . 1 . ]" 1
144 1 5 DA H3' 1 6 DA H5' . 4.500 10.000 5.024 5.006 5.029 . 0 0 "[ . 1 . ]" 1
145 1 11 DC H2'' 1 11 DC H5 . 3.500 5.500 5.496 5.173 5.521 0.021 16 0 "[ . 1 . ]" 1
146 1 11 DC H2' 1 11 DC H5 . 3.500 5.500 4.464 4.428 4.832 . 0 0 "[ . 1 . ]" 1
147 1 11 DC H1' 1 11 DC H2'' . . 2.950 2.427 2.402 2.431 . 0 0 "[ . 1 . ]" 1
148 1 10 DA H1' 1 10 DA H2'' . 2.200 2.450 2.446 2.436 2.449 . 0 0 "[ . 1 . ]" 1
149 1 9 DT H1' 1 9 DT H2'' . 2.200 2.350 2.374 2.373 2.375 0.025 1 0 "[ . 1 . ]" 1
150 1 8 DG H1' 1 8 DG H2'' . 2.200 2.450 2.438 2.437 2.439 . 0 0 "[ . 1 . ]" 1
151 1 7 DA H1' 1 7 DA H2'' . 2.200 2.450 2.416 2.415 2.417 . 0 0 "[ . 1 . ]" 1
152 1 6 DA H1' 1 6 DA H2'' . 2.200 2.450 2.358 2.356 2.360 . 0 0 "[ . 1 . ]" 1
153 1 5 DA H1' 1 5 DA H2'' . 2.200 2.450 2.442 2.440 2.443 . 0 0 "[ . 1 . ]" 1
154 1 4 DC H1' 1 4 DC H2'' . 2.200 2.450 2.420 2.418 2.421 . 0 0 "[ . 1 . ]" 1
155 1 3 DA H1' 1 3 DA H2'' . 2.200 2.350 2.385 2.384 2.386 0.036 5 0 "[ . 1 . ]" 1
156 1 2 DT H1' 1 2 DT H2'' . 2.200 2.350 2.377 2.373 2.378 0.028 16 0 "[ . 1 . ]" 1
157 1 1 DG H1' 1 1 DG H2'' . . 2.800 2.353 2.320 2.363 . 0 0 "[ . 1 . ]" 1
158 1 6 DA H3' 1 6 DA H5' . 3.600 4.000 3.805 3.805 3.806 . 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 12
_Distance_constraint_stats_list.Viol_count 112
_Distance_constraint_stats_list.Viol_total 145.406
_Distance_constraint_stats_list.Viol_max 0.136
_Distance_constraint_stats_list.Viol_rms 0.0451
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0473
_Distance_constraint_stats_list.Viol_average_violations_only 0.0811
_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 0.851 0.060 10 0 "[ . 1 . ]"
1 2 DT 0.851 0.060 10 0 "[ . 1 . ]"
1 6 DA 4.863 0.136 15 0 "[ . 1 . ]"
1 7 DA 1.129 0.071 8 0 "[ . 1 . ]"
1 8 DG 2.245 0.090 16 0 "[ . 1 . ]"
1 9 DT 2.245 0.090 16 0 "[ . 1 . ]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 1 DG H8 1 2 DT C7 . 3.600 6.000 4.315 4.238 4.335 . 0 0 "[ . 1 . ]" 2
2 1 8 DG H8 1 9 DT C7 . 4.100 6.000 4.048 4.047 4.050 0.053 15 0 "[ . 1 . ]" 2
3 1 1 DG H3' 1 2 DT C7 . 3.300 4.200 4.253 4.251 4.260 0.060 10 0 "[ . 1 . ]" 2
4 1 8 DG H3' 1 9 DT C7 . 3.500 5.200 5.288 5.286 5.290 0.090 16 0 "[ . 1 . ]" 2
5 1 1 DG H1' 1 2 DT C7 . 4.400 8.500 5.416 5.362 5.430 . 0 0 "[ . 1 . ]" 2
6 1 8 DG H1' 1 9 DT C7 . 4.400 8.000 4.591 4.586 4.598 . 0 0 "[ . 1 . ]" 2
7 1 1 DG H2'' 1 2 DT C7 . 3.500 4.900 3.909 3.890 3.955 . 0 0 "[ . 1 . ]" 2
8 1 1 DG H2' 1 2 DT C7 . . 3.400 2.652 2.648 2.661 . 0 0 "[ . 1 . ]" 2
9 1 7 DA H2' 1 7 DA H3' . 2.500 2.800 2.429 2.429 2.431 0.071 8 0 "[ . 1 . ]" 2
10 1 6 DA H2' 1 6 DA H5'' . 3.800 4.500 3.728 3.727 3.729 0.073 10 0 "[ . 1 . ]" 2
11 1 6 DA H4' 1 6 DA H5' . 2.500 2.800 2.365 2.364 2.366 0.136 15 0 "[ . 1 . ]" 2
12 1 6 DA H4' 1 6 DA H5'' . 2.200 2.500 2.597 2.596 2.599 0.099 10 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 11
_Distance_constraint_stats_list.Viol_count 13
_Distance_constraint_stats_list.Viol_total 0.457
_Distance_constraint_stats_list.Viol_max 0.005
_Distance_constraint_stats_list.Viol_rms 0.0006
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0002
_Distance_constraint_stats_list.Viol_average_violations_only 0.0022
_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 0.000 0.000 . 0 "[ . 1 . ]"
1 2 DT 0.029 0.005 10 0 "[ . 1 . ]"
1 3 DA 0.000 0.000 . 0 "[ . 1 . ]"
1 4 DC 0.000 0.000 . 0 "[ . 1 . ]"
1 5 DA 0.000 0.000 . 0 "[ . 1 . ]"
1 7 DA 0.000 0.000 . 0 "[ . 1 . ]"
1 8 DG 0.000 0.000 . 0 "[ . 1 . ]"
1 9 DT 0.000 0.000 . 0 "[ . 1 . ]"
1 10 DA 0.029 0.005 10 0 "[ . 1 . ]"
1 11 DC 0.000 0.000 . 0 "[ . 1 . ]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 1 DG H1 1 11 DC N3 . . 2.500 1.981 1.973 2.003 . 0 0 "[ . 1 . ]" 3
2 1 1 DG H21 1 11 DC O2 . . 2.500 1.979 1.976 1.983 . 0 0 "[ . 1 . ]" 3
3 1 1 DG O6 1 11 DC H41 . . 2.500 2.002 1.970 2.008 . 0 0 "[ . 1 . ]" 3
4 1 2 DT H3 1 10 DA N1 . . 2.100 1.897 1.893 1.902 . 0 0 "[ . 1 . ]" 3
5 1 2 DT O4 1 10 DA H61 . . 2.100 2.101 2.089 2.105 0.005 10 0 "[ . 1 . ]" 3
6 1 3 DA N1 1 9 DT H3 . . 2.100 1.976 1.970 1.979 . 0 0 "[ . 1 . ]" 3
7 1 3 DA H61 1 9 DT O4 . . 2.100 1.982 1.978 1.996 . 0 0 "[ . 1 . ]" 3
8 1 4 DC N3 1 8 DG H1 . . 2.100 2.001 1.998 2.003 . 0 0 "[ . 1 . ]" 3
9 1 4 DC O2 1 8 DG H21 . . 2.100 1.987 1.986 1.989 . 0 0 "[ . 1 . ]" 3
10 1 4 DC H41 1 8 DG O6 . . 2.100 1.990 1.985 1.993 . 0 0 "[ . 1 . ]" 3
11 1 5 DA N3 1 7 DA H62 . . 2.500 2.330 2.306 2.357 . 0 0 "[ . 1 . ]" 3
stop_
save_
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