NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
541434 |
2lbj   |
17563 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2lbj
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 205
_Distance_constraint_stats_list.Viol_count 247
_Distance_constraint_stats_list.Viol_total 107.607
_Distance_constraint_stats_list.Viol_max 0.274
_Distance_constraint_stats_list.Viol_rms 0.0279
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0082
_Distance_constraint_stats_list.Viol_average_violations_only 0.0545
_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 G 0.927 0.070 8 0 "[ . ]"
1 2 G 1.141 0.070 8 0 "[ . ]"
1 3 G 0.544 0.062 4 0 "[ . ]"
1 4 C 1.767 0.155 3 0 "[ . ]"
1 5 C 0.533 0.064 7 0 "[ . ]"
1 6 U 2.526 0.274 2 0 "[ . ]"
1 7 U 1.958 0.274 2 0 "[ . ]"
1 8 G 1.071 0.080 6 0 "[ . ]"
1 9 C 2.290 0.141 1 0 "[ . ]"
1 10 C 0.547 0.068 4 0 "[ . ]"
1 11 A 4.708 0.172 7 0 "[ . ]"
1 12 A 2.295 0.172 7 0 "[ . ]"
1 13 G 0.526 0.070 5 0 "[ . ]"
1 14 G 0.660 0.070 5 0 "[ . ]"
1 15 U 0.341 0.065 5 0 "[ . ]"
1 16 C 0.517 0.065 5 0 "[ . ]"
1 17 C 0.391 0.055 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 G H1' 1 1 G H8 5.000 . 5.000 3.836 3.819 3.859 . 0 0 "[ . ]" 1
2 1 1 G H1' 1 2 G H8 5.000 . 5.000 5.066 5.062 5.070 0.070 8 0 "[ . ]" 1
3 1 2 G H1' 1 2 G H8 5.000 . 5.000 3.797 3.781 3.810 . 0 0 "[ . ]" 1
4 1 2 G H1' 1 3 G H8 5.000 . 5.000 5.061 5.059 5.062 0.062 4 0 "[ . ]" 1
5 1 3 G H1' 1 3 G H8 5.000 . 5.000 3.790 3.771 3.808 . 0 0 "[ . ]" 1
6 1 3 G H1' 1 4 C H6 6.000 . 6.000 5.089 5.076 5.105 . 0 0 "[ . ]" 1
7 1 4 C H1' 1 4 C H6 5.000 . 5.000 3.532 3.520 3.540 . 0 0 "[ . ]" 1
8 1 4 C H1' 1 5 C H6 5.000 . 5.000 5.062 5.058 5.064 0.064 7 0 "[ . ]" 1
9 1 5 C H1' 1 5 C H6 5.000 . 5.000 3.561 3.540 3.579 . 0 0 "[ . ]" 1
10 1 5 C H1' 1 6 U H6 6.000 . 6.000 5.311 5.104 5.752 . 0 0 "[ . ]" 1
11 1 6 U H1' 1 6 U H6 5.000 . 5.000 3.654 3.592 3.695 . 0 0 "[ . ]" 1
12 1 6 U H1' 1 7 U H6 5.000 . 5.000 4.466 4.043 4.750 . 0 0 "[ . ]" 1
13 1 7 U H1' 1 7 U H6 5.000 . 5.000 3.673 3.668 3.679 . 0 0 "[ . ]" 1
14 1 7 U H1' 1 8 G H8 6.000 . 6.000 5.312 5.049 5.601 . 0 0 "[ . ]" 1
15 1 8 G H1' 1 8 G H8 4.000 . 4.000 3.632 3.557 3.680 . 0 0 "[ . ]" 1
16 1 8 G H1' 1 9 C H6 6.000 . 6.000 5.048 4.940 5.114 . 0 0 "[ . ]" 1
17 1 9 C H1' 1 9 C H6 4.000 . 4.000 3.430 3.417 3.439 . 0 0 "[ . ]" 1
18 1 9 C H1' 1 10 C H6 6.000 . 6.000 2.750 2.721 2.789 . 0 0 "[ . ]" 1
19 1 10 C H1' 1 10 C H6 4.000 . 4.000 3.578 3.546 3.597 . 0 0 "[ . ]" 1
20 1 10 C H1' 1 11 A H8 6.000 . 6.000 2.326 2.317 2.335 . 0 0 "[ . ]" 1
21 1 11 A H1' 1 11 A H8 4.000 . 4.000 3.737 3.728 3.745 . 0 0 "[ . ]" 1
22 1 11 A H1' 1 12 A H8 5.000 . 5.000 5.034 4.950 5.111 0.111 1 0 "[ . ]" 1
23 1 12 A H1' 1 12 A H8 5.000 . 5.000 3.871 3.860 3.882 . 0 0 "[ . ]" 1
24 1 12 A H1' 1 13 G H8 5.000 . 5.000 5.007 4.987 5.039 0.039 2 0 "[ . ]" 1
25 1 13 G H1' 1 13 G H8 4.000 . 4.000 3.842 3.814 3.863 . 0 0 "[ . ]" 1
26 1 13 G H1' 1 14 G H8 5.000 . 5.000 5.045 5.001 5.070 0.070 5 0 "[ . ]" 1
27 1 14 G H1' 1 14 G H8 5.000 . 5.000 3.827 3.804 3.854 . 0 0 "[ . ]" 1
28 1 14 G H1' 1 15 U H6 5.000 . 5.000 4.959 4.740 5.064 0.064 7 0 "[ . ]" 1
29 1 15 U H1' 1 15 U H6 4.000 . 4.000 3.538 3.482 3.580 . 0 0 "[ . ]" 1
30 1 15 U H1' 1 16 C H6 5.000 . 5.000 4.913 4.763 5.065 0.065 5 0 "[ . ]" 1
31 1 16 C H1' 1 16 C H6 5.000 . 5.000 3.565 3.534 3.586 . 0 0 "[ . ]" 1
32 1 16 C H1' 1 17 C H6 5.000 . 5.000 5.041 5.024 5.055 0.055 2 0 "[ . ]" 1
33 1 17 C H1' 1 17 C H6 5.000 . 5.000 3.572 3.531 3.604 . 0 0 "[ . ]" 1
34 1 1 G H8 1 2 G H8 6.000 . 6.000 5.176 5.058 5.275 . 0 0 "[ . ]" 1
35 1 2 G H8 1 3 G H8 7.000 . 7.000 5.480 5.412 5.549 . 0 0 "[ . ]" 1
36 1 3 G H8 1 4 C H6 7.000 . 7.000 5.014 4.895 5.156 . 0 0 "[ . ]" 1
37 1 5 C H6 1 6 U H6 7.000 . 7.000 5.906 5.524 6.371 . 0 0 "[ . ]" 1
38 1 8 G H8 1 9 C H6 7.000 . 7.000 4.647 4.511 4.855 . 0 0 "[ . ]" 1
39 1 9 C H6 1 10 C H6 6.000 . 6.000 5.999 5.951 6.028 0.028 7 0 "[ . ]" 1
40 1 11 A H2 1 12 A H2 6.000 . 6.000 3.444 3.344 3.552 . 0 0 "[ . ]" 1
41 1 11 A H8 1 12 A H8 6.000 . 6.000 6.115 6.061 6.172 0.172 7 0 "[ . ]" 1
42 1 12 A H8 1 13 G H8 6.000 . 6.000 5.333 4.985 5.509 . 0 0 "[ . ]" 1
43 1 15 U H6 1 16 C H6 7.000 . 7.000 5.591 4.224 6.342 . 0 0 "[ . ]" 1
44 1 16 C H6 1 17 C H6 6.000 . 6.000 5.692 5.497 5.807 . 0 0 "[ . ]" 1
45 1 1 G H2' 1 1 G H8 3.900 . 3.900 3.742 3.636 3.810 . 0 0 "[ . ]" 1
46 1 1 G H3' 1 1 G H8 2.900 . 2.900 2.761 2.641 2.842 . 0 0 "[ . ]" 1
47 1 1 G H4' 1 1 G H8 4.200 . 4.200 4.241 4.237 4.249 0.049 2 0 "[ . ]" 1
48 1 1 G H5' 1 1 G H8 4.000 . 4.000 3.867 3.792 3.945 . 0 0 "[ . ]" 1
49 1 1 G H5'' 1 1 G H8 4.000 . 4.000 3.867 3.786 3.948 . 0 0 "[ . ]" 1
50 1 1 G H2' 1 2 G H8 5.000 . 5.000 2.327 2.324 2.330 . 0 0 "[ . ]" 1
51 1 1 G H3' 1 2 G H8 3.300 . 3.300 3.262 3.156 3.301 0.001 7 0 "[ . ]" 1
52 1 1 G H4' 1 2 G H8 5.500 . 5.500 5.508 5.498 5.516 0.016 3 0 "[ . ]" 1
53 1 2 G H2' 1 2 G H8 5.000 . 5.000 3.896 3.850 3.948 . 0 0 "[ . ]" 1
54 1 2 G H3' 1 2 G H8 5.000 . 5.000 2.972 2.907 3.044 . 0 0 "[ . ]" 1
55 1 3 G H2' 1 3 G H8 6.000 . 6.000 3.918 3.863 3.974 . 0 0 "[ . ]" 1
56 1 3 G H5'' 1 3 G H8 5.000 . 5.000 3.987 3.938 4.057 . 0 0 "[ . ]" 1
57 1 3 G H3' 1 3 G H8 5.000 . 5.000 3.001 2.926 3.079 . 0 0 "[ . ]" 1
58 1 3 G H5' 1 3 G H8 5.000 . 5.000 3.806 3.695 3.867 . 0 0 "[ . ]" 1
59 1 2 G H2' 1 3 G H8 . . 2.400 2.327 2.324 2.330 . 0 0 "[ . ]" 1
60 1 2 G H3' 1 3 G H8 3.300 . 3.300 3.302 3.287 3.310 0.010 2 0 "[ . ]" 1
61 1 2 G H4' 1 3 G H8 5.500 . 5.500 5.491 5.452 5.509 0.009 4 0 "[ . ]" 1
62 1 3 G H2' 1 4 C H6 2.400 . 2.400 2.354 2.347 2.367 . 0 0 "[ . ]" 1
63 1 3 G H3' 1 4 C H6 3.300 . 3.300 2.880 2.836 2.903 . 0 0 "[ . ]" 1
64 1 3 G H4' 1 4 C H6 5.500 . 5.500 5.395 5.368 5.418 . 0 0 "[ . ]" 1
65 1 3 G H5' 1 4 C H6 6.600 . 6.600 6.576 6.543 6.597 . 0 0 "[ . ]" 1
66 1 3 G H5'' 1 4 C H6 6.100 . 6.100 5.459 5.389 5.600 . 0 0 "[ . ]" 1
67 1 4 C H2' 1 5 C H6 4.400 . 4.400 2.326 2.323 2.329 . 0 0 "[ . ]" 1
68 1 4 C H3' 1 5 C H6 3.300 . 3.300 2.899 2.872 2.922 . 0 0 "[ . ]" 1
69 1 4 C H4' 1 5 C H6 5.500 . 5.500 5.350 5.334 5.376 . 0 0 "[ . ]" 1
70 1 4 C H5' 1 5 C H6 6.600 . 6.600 6.572 6.555 6.591 . 0 0 "[ . ]" 1
71 1 4 C H5'' 1 5 C H6 6.100 . 6.100 5.345 5.325 5.366 . 0 0 "[ . ]" 1
72 1 5 C H5'' 1 5 C H6 6.000 . 6.000 3.762 3.722 3.813 . 0 0 "[ . ]" 1
73 1 5 C H2' 1 5 C H6 5.000 . 5.000 3.893 3.844 3.948 . 0 0 "[ . ]" 1
74 1 5 C H3' 1 5 C H6 5.000 . 5.000 2.991 2.910 3.084 . 0 0 "[ . ]" 1
75 1 5 C H2' 1 6 U H6 4.000 . 4.000 2.611 2.372 3.057 . 0 0 "[ . ]" 1
76 1 6 U H2' 1 6 U H6 4.000 . 4.000 3.548 3.379 3.797 . 0 0 "[ . ]" 1
77 1 6 U H3' 1 6 U H6 5.000 . 5.000 2.537 2.319 2.895 . 0 0 "[ . ]" 1
78 1 7 U H2' 1 7 U H6 4.000 . 4.000 3.433 3.403 3.460 . 0 0 "[ . ]" 1
79 1 7 U H3' 1 7 U H6 5.000 . 5.000 2.355 2.324 2.393 . 0 0 "[ . ]" 1
80 1 8 G H5'' 1 8 G H8 5.000 . 5.000 3.048 2.867 3.265 . 0 0 "[ . ]" 1
81 1 7 U H5'' 1 8 G H8 6.000 . 6.000 5.809 5.521 5.987 . 0 0 "[ . ]" 1
82 1 8 G H5' 1 8 G H8 5.000 . 5.000 4.570 4.459 4.734 . 0 0 "[ . ]" 1
83 1 7 U H2' 1 8 G H8 4.000 . 4.000 3.254 2.929 3.638 . 0 0 "[ . ]" 1
84 1 8 G H3' 1 8 G H8 5.000 . 5.000 3.598 3.457 3.824 . 0 0 "[ . ]" 1
85 1 7 U H3' 1 8 G H8 5.000 . 5.000 3.335 3.006 3.548 . 0 0 "[ . ]" 1
86 1 8 G H2' 1 8 G H8 5.000 . 5.000 4.264 4.190 4.382 . 0 0 "[ . ]" 1
87 1 9 C H5'' 1 9 C H6 5.000 . 5.000 3.863 3.791 3.982 . 0 0 "[ . ]" 1
88 1 9 C H5' 1 9 C H6 5.000 . 5.000 3.999 3.862 4.087 . 0 0 "[ . ]" 1
89 1 9 C H3' 1 9 C H6 4.000 . 4.000 3.430 3.402 3.470 . 0 0 "[ . ]" 1
90 1 9 C H2' 1 9 C H6 4.000 . 4.000 4.120 4.102 4.141 0.141 1 0 "[ . ]" 1
91 1 8 G H3' 1 9 C H6 5.000 . 5.000 2.312 2.307 2.315 . 0 0 "[ . ]" 1
92 1 8 G H2' 1 9 C H6 5.000 . 5.000 2.646 2.505 2.728 . 0 0 "[ . ]" 1
93 1 10 C H5' 1 10 C H6 5.000 . 5.000 2.992 2.687 3.183 . 0 0 "[ . ]" 1
94 1 10 C H5'' 1 10 C H6 5.000 . 5.000 4.431 4.209 4.598 . 0 0 "[ . ]" 1
95 1 9 C H3' 1 10 C H6 6.000 . 6.000 4.984 4.907 5.110 . 0 0 "[ . ]" 1
96 1 10 C H2' 1 10 C H6 5.000 . 5.000 3.358 3.288 3.458 . 0 0 "[ . ]" 1
97 1 10 C H3' 1 10 C H6 5.000 . 5.000 4.497 4.440 4.616 . 0 0 "[ . ]" 1
98 1 9 C H2' 1 10 C H6 5.000 . 5.000 3.224 3.076 3.431 . 0 0 "[ . ]" 1
99 1 10 C H5' 1 11 A H8 5.000 . 5.000 4.160 4.123 4.210 . 0 0 "[ . ]" 1
100 1 10 C H5'' 1 11 A H8 5.000 . 5.000 4.908 4.873 4.943 . 0 0 "[ . ]" 1
101 1 11 A H5' 1 11 A H8 5.000 . 5.000 4.168 4.143 4.212 . 0 0 "[ . ]" 1
102 1 11 A H5'' 1 11 A H8 5.000 . 5.000 3.612 3.581 3.648 . 0 0 "[ . ]" 1
103 1 10 C H3' 1 11 A H8 5.000 . 5.000 5.059 5.047 5.068 0.068 4 0 "[ . ]" 1
104 1 11 A H3' 1 11 A H8 5.000 . 5.000 3.181 3.163 3.193 . 0 0 "[ . ]" 1
105 1 11 A H5'' 1 12 A H8 7.000 . 7.000 5.976 5.912 6.024 . 0 0 "[ . ]" 1
106 1 11 A H5' 1 12 A H8 7.000 . 7.000 7.081 7.050 7.110 0.110 3 0 "[ . ]" 1
107 1 12 A H5'' 1 12 A H8 5.000 . 5.000 4.067 4.021 4.130 . 0 0 "[ . ]" 1
108 1 12 A H5' 1 12 A H8 5.000 . 5.000 3.725 3.684 3.790 . 0 0 "[ . ]" 1
109 1 12 A H3' 1 12 A H8 5.000 . 5.000 2.614 2.544 2.685 . 0 0 "[ . ]" 1
110 1 12 A H2' 1 12 A H8 6.000 . 6.000 3.611 3.541 3.675 . 0 0 "[ . ]" 1
111 1 11 A H2' 1 12 A H8 5.000 . 5.000 2.427 2.387 2.460 . 0 0 "[ . ]" 1
112 1 12 A H3' 1 13 G H8 5.000 . 5.000 3.723 3.537 3.803 . 0 0 "[ . ]" 1
113 1 12 A H2' 1 13 G H8 5.000 . 5.000 2.354 2.335 2.367 . 0 0 "[ . ]" 1
114 1 13 G H2' 1 14 G H8 4.200 . 4.200 2.332 2.324 2.349 . 0 0 "[ . ]" 1
115 1 13 G H4' 1 14 G H8 5.600 . 5.600 5.580 5.466 5.618 0.018 6 0 "[ . ]" 1
116 1 14 G H3' 1 14 G H8 5.000 . 5.000 2.833 2.692 2.952 . 0 0 "[ . ]" 1
117 1 14 G H2' 1 14 G H8 5.000 . 5.000 3.791 3.677 3.879 . 0 0 "[ . ]" 1
118 1 14 G H2' 1 15 U H6 2.400 . 2.400 2.341 2.325 2.358 . 0 0 "[ . ]" 1
119 1 14 G H4' 1 15 U H6 5.600 . 5.600 5.349 5.195 5.533 . 0 0 "[ . ]" 1
120 1 15 U H3' 1 16 C H6 5.000 . 5.000 3.303 2.347 3.830 . 0 0 "[ . ]" 1
121 1 15 U H2' 1 16 C H6 4.000 . 4.000 2.344 2.327 2.348 . 0 0 "[ . ]" 1
122 1 16 C H5'' 1 16 C H6 6.000 . 6.000 3.770 3.682 3.964 . 0 0 "[ . ]" 1
123 1 16 C H2' 1 16 C H6 5.000 . 5.000 3.879 3.816 3.957 . 0 0 "[ . ]" 1
124 1 16 C H3' 1 16 C H6 5.000 . 5.000 2.967 2.870 3.098 . 0 0 "[ . ]" 1
125 1 16 C H2' 1 17 C H6 5.000 . 5.000 2.331 2.322 2.342 . 0 0 "[ . ]" 1
126 1 17 C H2' 1 17 C H6 5.000 . 5.000 3.859 3.760 3.966 . 0 0 "[ . ]" 1
127 1 17 C H5'' 1 17 C H6 6.000 . 6.000 3.707 3.602 3.845 . 0 0 "[ . ]" 1
128 1 17 C H3' 1 17 C H6 4.000 . 4.000 2.890 2.727 3.064 . 0 0 "[ . ]" 1
129 1 17 C H5' 1 17 C H6 5.000 . 5.000 3.589 3.537 3.615 . 0 0 "[ . ]" 1
130 1 2 G H1' 1 2 G H2' 4.000 . 4.000 2.748 2.747 2.749 . 0 0 "[ . ]" 1
131 1 2 G H1' 1 2 G H3' 7.000 . 7.000 3.852 3.851 3.853 . 0 0 "[ . ]" 1
132 1 3 G H1' 1 3 G H5'' 6.000 . 6.000 5.198 5.187 5.215 . 0 0 "[ . ]" 1
133 1 3 G H1' 1 3 G H2' 4.000 . 4.000 2.755 2.754 2.756 . 0 0 "[ . ]" 1
134 1 3 G H1' 1 3 G H3' 5.000 . 5.000 3.854 3.853 3.855 . 0 0 "[ . ]" 1
135 1 4 C H1' 1 4 C H5'' 5.000 . 5.000 5.154 5.152 5.155 0.155 3 0 "[ . ]" 1
136 1 4 C H1' 1 4 C H2' 4.000 . 4.000 2.746 2.745 2.747 . 0 0 "[ . ]" 1
137 1 5 C H1' 1 5 C H5'' 6.000 . 6.000 5.181 5.178 5.185 . 0 0 "[ . ]" 1
138 1 5 C H1' 1 5 C H2' 4.000 . 4.000 2.757 2.756 2.758 . 0 0 "[ . ]" 1
139 1 5 C H1' 1 5 C H3' 6.000 . 6.000 3.855 3.854 3.856 . 0 0 "[ . ]" 1
140 1 6 U H1' 1 6 U H5'' 7.000 . 7.000 5.209 5.202 5.215 . 0 0 "[ . ]" 1
141 1 6 U H1' 1 6 U H3' 5.000 . 5.000 3.854 3.851 3.858 . 0 0 "[ . ]" 1
142 1 6 U H1' 1 6 U H2' 4.000 . 4.000 2.747 2.741 2.755 . 0 0 "[ . ]" 1
143 1 6 U H1' 1 7 U H3' 6.000 . 6.000 6.206 6.100 6.274 0.274 2 0 "[ . ]" 1
144 1 7 U H1' 1 7 U H5' 7.000 . 7.000 4.799 4.688 4.868 . 0 0 "[ . ]" 1
145 1 7 U H1' 1 7 U H5'' 7.000 . 7.000 5.187 5.166 5.221 . 0 0 "[ . ]" 1
146 1 7 U H1' 1 7 U H3' 4.000 . 4.000 3.845 3.838 3.855 . 0 0 "[ . ]" 1
147 1 7 U H1' 1 7 U H2' 4.000 . 4.000 2.767 2.762 2.770 . 0 0 "[ . ]" 1
148 1 8 G H1' 1 8 G H5'' 5.000 . 5.000 4.693 4.668 4.747 . 0 0 "[ . ]" 1
149 1 8 G H1' 1 8 G H3' 4.000 . 4.000 3.848 3.846 3.850 . 0 0 "[ . ]" 1
150 1 8 G H1' 1 8 G H2' 5.000 . 5.000 2.751 2.749 2.754 . 0 0 "[ . ]" 1
151 1 9 C H1' 1 9 C H5'' 5.000 . 5.000 5.098 5.076 5.131 0.131 7 0 "[ . ]" 1
152 1 9 C H1' 1 9 C H5' 5.000 . 5.000 4.957 4.881 5.004 0.004 8 0 "[ . ]" 1
153 1 9 C H1' 1 9 C H3' 4.000 . 4.000 3.846 3.843 3.848 . 0 0 "[ . ]" 1
154 1 10 C H1' 1 10 C H5' 6.000 . 6.000 4.535 4.509 4.548 . 0 0 "[ . ]" 1
155 1 10 C H1' 1 10 C H5'' 6.000 . 6.000 5.047 5.016 5.094 . 0 0 "[ . ]" 1
156 1 10 C H1' 1 10 C H2' 4.000 . 4.000 3.000 2.994 3.006 . 0 0 "[ . ]" 1
157 1 10 C H1' 1 10 C H3' 5.000 . 5.000 3.910 3.894 3.927 . 0 0 "[ . ]" 1
158 1 11 A H1' 1 11 A H5' 5.000 . 5.000 5.014 5.004 5.032 0.032 1 0 "[ . ]" 1
159 1 11 A H1' 1 11 A H5'' 5.000 . 5.000 5.080 5.064 5.087 0.087 6 0 "[ . ]" 1
160 1 11 A H1' 1 11 A H3' 4.000 . 4.000 3.846 3.843 3.847 . 0 0 "[ . ]" 1
161 1 11 A H1' 1 11 A H2' 5.000 . 5.000 2.736 2.733 2.739 . 0 0 "[ . ]" 1
162 1 12 A H1' 1 12 A H5' 6.000 . 6.000 4.674 4.639 4.708 . 0 0 "[ . ]" 1
163 1 12 A H1' 1 12 A H5'' 6.000 . 6.000 5.219 5.215 5.221 . 0 0 "[ . ]" 1
164 1 12 A H1' 1 12 A H3' 5.000 . 5.000 3.853 3.852 3.854 . 0 0 "[ . ]" 1
165 1 12 A H1' 1 12 A H2' 5.000 . 5.000 2.754 2.752 2.756 . 0 0 "[ . ]" 1
166 1 13 G H1' 1 13 G H5'' 6.000 . 6.000 5.205 5.193 5.217 . 0 0 "[ . ]" 1
167 1 13 G H1' 1 13 G H3' 5.000 . 5.000 3.852 3.851 3.854 . 0 0 "[ . ]" 1
168 1 13 G H1' 1 13 G H2' 4.000 . 4.000 2.750 2.748 2.755 . 0 0 "[ . ]" 1
169 1 14 G H1' 1 14 G H3' 6.000 . 6.000 3.852 3.850 3.853 . 0 0 "[ . ]" 1
170 1 14 G H1' 1 14 G H2' 4.000 . 4.000 2.752 2.747 2.756 . 0 0 "[ . ]" 1
171 1 15 U H1' 1 15 U H2' 4.000 . 4.000 2.755 2.750 2.757 . 0 0 "[ . ]" 1
172 1 15 U H1' 1 15 U H3' 5.000 . 5.000 3.854 3.852 3.855 . 0 0 "[ . ]" 1
173 1 16 C H1' 1 16 C H5'' 6.000 . 6.000 5.187 5.176 5.213 . 0 0 "[ . ]" 1
174 1 16 C H1' 1 16 C H2' 4.000 . 4.000 2.752 2.750 2.756 . 0 0 "[ . ]" 1
175 1 16 C H1' 1 16 C H3' 5.000 . 5.000 3.853 3.851 3.854 . 0 0 "[ . ]" 1
176 1 16 C H1' 1 16 C H5' 6.000 . 6.000 4.808 4.712 4.839 . 0 0 "[ . ]" 1
177 1 17 C H1' 1 17 C H2' 4.000 . 4.000 2.756 2.754 2.757 . 0 0 "[ . ]" 1
178 1 17 C H1' 1 17 C H5'' 7.000 . 7.000 5.180 5.176 5.189 . 0 0 "[ . ]" 1
179 1 17 C H1' 1 17 C H3' 5.000 . 5.000 3.829 3.828 3.830 . 0 0 "[ . ]" 1
180 1 17 C H1' 1 17 C H5' 7.000 . 7.000 4.824 4.796 4.839 . 0 0 "[ . ]" 1
181 1 1 G H1' 1 2 G H1' 5.900 . 5.900 5.866 5.783 5.903 0.003 5 0 "[ . ]" 1
182 1 2 G H1' 1 3 G H1' 5.900 . 5.900 5.869 5.780 5.902 0.002 5 0 "[ . ]" 1
183 1 3 G H1' 1 4 C H1' 5.900 . 5.900 5.793 5.601 5.901 0.001 5 0 "[ . ]" 1
184 1 4 C H1' 1 5 C H1' 5.900 . 5.900 5.885 5.790 5.914 0.014 3 0 "[ . ]" 1
185 1 11 A H1' 1 12 A H1' 6.000 . 6.000 5.561 5.396 5.697 . 0 0 "[ . ]" 1
186 1 13 G H1' 1 14 G H1' 5.900 . 5.900 5.796 5.475 5.921 0.021 8 0 "[ . ]" 1
187 1 14 G H1' 1 15 U H1' 5.900 . 5.900 5.879 5.847 5.905 0.005 8 0 "[ . ]" 1
188 1 15 U H1' 1 16 C H1' 5.900 . 5.900 5.895 5.869 5.928 0.028 8 0 "[ . ]" 1
189 1 16 C H1' 1 17 C H1' 5.900 . 5.900 5.853 5.730 5.919 0.019 8 0 "[ . ]" 1
190 1 11 A H2 1 12 A H1' 5.000 . 5.000 4.987 4.865 5.018 0.018 4 0 "[ . ]" 1
191 1 8 G H1' 1 11 A H2 5.000 . 5.000 5.029 5.005 5.054 0.054 4 0 "[ . ]" 1
192 1 7 U H1' 1 12 A H2 5.000 . 5.000 5.020 4.967 5.057 0.057 5 0 "[ . ]" 1
193 1 12 A H2 1 13 G H1' 5.000 . 5.000 4.886 4.774 5.004 0.004 5 0 "[ . ]" 1
194 1 8 G H8 1 9 C H5 5.000 . 5.000 5.058 5.036 5.080 0.080 6 0 "[ . ]" 1
195 1 3 G H8 1 4 C H5 5.000 . 5.000 4.337 4.174 4.488 . 0 0 "[ . ]" 1
196 1 14 G H8 1 15 U H5 5.000 . 5.000 4.320 3.553 5.013 0.013 6 0 "[ . ]" 1
197 1 6 U H5 1 7 U H5 6.000 . 6.000 5.704 5.442 6.015 0.015 4 0 "[ . ]" 1
198 1 7 U H2' 1 7 U H5 5.000 . 5.000 5.012 4.997 5.026 0.026 2 0 "[ . ]" 1
199 1 7 U H5 1 8 G H1' 6.000 . 6.000 5.519 4.718 6.002 0.002 1 0 "[ . ]" 1
200 1 14 G H2' 1 15 U H5 5.000 . 5.000 3.572 2.577 4.182 . 0 0 "[ . ]" 1
201 1 9 C H1' 1 10 C H5 6.000 . 6.000 2.549 2.350 2.851 . 0 0 "[ . ]" 1
202 1 15 U H1' 1 15 U H5 6.000 . 6.000 5.309 5.269 5.341 . 0 0 "[ . ]" 1
203 1 16 C H5 1 17 C H5 6.000 . 6.000 5.432 5.080 5.735 . 0 0 "[ . ]" 1
204 1 8 G H1 1 11 A H2' 6.000 . 6.000 6.046 6.035 6.070 0.070 1 0 "[ . ]" 1
205 1 6 U H3 1 11 A H2' 7.000 . 7.000 7.107 7.078 7.142 0.142 7 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 28
_Distance_constraint_stats_list.Viol_count 27
_Distance_constraint_stats_list.Viol_total 1.902
_Distance_constraint_stats_list.Viol_max 0.032
_Distance_constraint_stats_list.Viol_rms 0.0037
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0011
_Distance_constraint_stats_list.Viol_average_violations_only 0.0088
_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 G 0.016 0.007 2 0 "[ . ]"
1 2 G 0.022 0.008 3 0 "[ . ]"
1 4 C 0.009 0.005 6 0 "[ . ]"
1 5 C 0.096 0.015 3 0 "[ . ]"
1 6 U 0.095 0.032 1 0 "[ . ]"
1 12 A 0.095 0.032 1 0 "[ . ]"
1 13 G 0.096 0.015 3 0 "[ . ]"
1 14 G 0.009 0.005 6 0 "[ . ]"
1 16 C 0.022 0.008 3 0 "[ . ]"
1 17 C 0.016 0.007 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 G O6 1 17 C H41 2.000 . 2.400 2.309 1.948 2.405 0.005 2 0 "[ . ]" 2
2 1 1 G O6 1 17 C N4 2.900 2.600 3.500 3.137 2.773 3.271 . 0 0 "[ . ]" 2
3 1 1 G H1 1 17 C N3 2.000 . 2.400 2.284 2.100 2.352 . 0 0 "[ . ]" 2
4 1 1 G N1 1 17 C N3 2.900 2.600 3.500 3.280 3.046 3.352 . 0 0 "[ . ]" 2
5 1 1 G H21 1 17 C O2 2.000 . 2.400 2.370 2.304 2.407 0.007 2 0 "[ . ]" 2
6 1 1 G N2 1 17 C O2 2.900 2.600 3.500 3.354 3.277 3.405 . 0 0 "[ . ]" 2
7 1 2 G O6 1 16 C H41 2.000 . 2.400 1.948 1.807 2.149 . 0 0 "[ . ]" 2
8 1 2 G O6 1 16 C N4 2.900 2.600 3.500 2.836 2.683 3.020 . 0 0 "[ . ]" 2
9 1 2 G H1 1 16 C N3 2.000 . 2.400 2.225 2.154 2.322 . 0 0 "[ . ]" 2
10 1 2 G N1 1 16 C N3 2.900 2.600 3.500 3.130 3.057 3.212 . 0 0 "[ . ]" 2
11 1 2 G H21 1 16 C O2 2.000 . 2.400 2.400 2.386 2.408 0.008 3 0 "[ . ]" 2
12 1 2 G N2 1 16 C O2 2.900 2.600 3.500 3.347 3.329 3.362 . 0 0 "[ . ]" 2
13 1 4 C H41 1 14 G O6 2.000 . 2.400 2.059 1.795 2.363 0.005 6 0 "[ . ]" 2
14 1 4 C N4 1 14 G O6 2.900 2.600 3.500 3.022 2.690 3.364 . 0 0 "[ . ]" 2
15 1 4 C N3 1 14 G H1 2.000 . 2.400 2.216 2.033 2.367 . 0 0 "[ . ]" 2
16 1 4 C N3 1 14 G N1 2.900 2.600 3.500 3.182 3.043 3.350 . 0 0 "[ . ]" 2
17 1 4 C O2 1 14 G H21 2.000 . 2.400 2.281 2.025 2.402 0.002 2 0 "[ . ]" 2
18 1 4 C O2 1 14 G N2 2.900 2.600 3.500 3.247 2.961 3.385 . 0 0 "[ . ]" 2
19 1 5 C H41 1 13 G O6 2.000 . 2.400 2.409 2.397 2.415 0.015 3 0 "[ . ]" 2
20 1 5 C N4 1 13 G O6 2.900 2.600 3.500 3.359 3.323 3.382 . 0 0 "[ . ]" 2
21 1 5 C N3 1 13 G H1 2.000 . 2.400 2.128 2.096 2.203 . 0 0 "[ . ]" 2
22 1 5 C N3 1 13 G N1 2.900 2.600 3.500 3.115 3.083 3.183 . 0 0 "[ . ]" 2
23 1 5 C O2 1 13 G H21 2.000 . 2.400 1.818 1.792 1.960 0.008 8 0 "[ . ]" 2
24 1 5 C O2 1 13 G N2 2.900 2.600 3.500 2.788 2.669 2.937 . 0 0 "[ . ]" 2
25 1 6 U O4 1 12 A H61 2.000 . 2.400 1.990 1.785 2.344 0.015 1 0 "[ . ]" 2
26 1 6 U O4 1 12 A N6 2.900 2.600 3.500 2.994 2.789 3.349 . 0 0 "[ . ]" 2
27 1 6 U H3 1 12 A N1 2.000 . 2.400 1.825 1.768 1.958 0.032 1 0 "[ . ]" 2
28 1 6 U N3 1 12 A N1 2.900 2.600 3.500 2.685 2.603 2.732 . 0 0 "[ . ]" 2
stop_
save_
Contact the webmaster for help, if required. Thursday, May 23, 2024 8:28:39 PM GMT (wattos1)