NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
378128 |
1guc   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1guc
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 175
_Distance_constraint_stats_list.Viol_count 1337
_Distance_constraint_stats_list.Viol_total 4749.356
_Distance_constraint_stats_list.Viol_max 0.330
_Distance_constraint_stats_list.Viol_rms 0.0651
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0302
_Distance_constraint_stats_list.Viol_average_violations_only 0.1184
_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 4.576 0.125 27 0 "[ . 1 . 2 . 3]"
1 2 A 7.557 0.196 27 0 "[ . 1 . 2 . 3]"
1 3 G 15.952 0.242 27 0 "[ . 1 . 2 . 3]"
1 4 G 20.508 0.242 27 0 "[ . 1 . 2 . 3]"
1 5 U 32.600 0.326 8 0 "[ . 1 . 2 . 3]"
1 6 C 25.486 0.326 8 0 "[ . 1 . 2 . 3]"
1 7 U 12.136 0.253 20 0 "[ . 1 . 2 . 3]"
1 8 C 12.540 0.285 20 0 "[ . 1 . 2 . 3]"
2 1 G 4.424 0.076 20 0 "[ . 1 . 2 . 3]"
2 2 A 7.213 0.138 19 0 "[ . 1 . 2 . 3]"
2 3 G 15.799 0.230 12 0 "[ . 1 . 2 . 3]"
2 4 G 20.480 0.230 12 0 "[ . 1 . 2 . 3]"
2 5 U 32.714 0.330 26 0 "[ . 1 . 2 . 3]"
2 6 C 25.732 0.330 26 0 "[ . 1 . 2 . 3]"
2 7 U 12.586 0.252 23 0 "[ . 1 . 2 . 3]"
2 8 C 13.436 0.288 19 0 "[ . 1 . 2 . 3]"
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 . 2.550 4.250 3.812 3.797 3.834 . 0 0 "[ . 1 . 2 . 3]" 1
2 1 2 A H1' 1 2 A H8 . 2.750 4.590 3.782 3.672 3.798 . 0 0 "[ . 1 . 2 . 3]" 1
3 1 3 G H1' 1 3 G H8 . 3.070 5.110 3.795 3.754 3.821 . 0 0 "[ . 1 . 2 . 3]" 1
4 1 4 G H1' 1 4 G H8 . 2.630 4.380 3.705 3.692 3.766 . 0 0 "[ . 1 . 2 . 3]" 1
5 1 5 U H1' 1 5 U H6 . 2.440 4.060 3.556 3.546 3.576 . 0 0 "[ . 1 . 2 . 3]" 1
6 1 6 C H1' 1 6 C H6 . 2.250 4.200 3.587 3.488 3.598 . 0 0 "[ . 1 . 2 . 3]" 1
7 1 7 U H1' 1 7 U H6 . 2.470 4.110 3.563 3.455 3.599 . 0 0 "[ . 1 . 2 . 3]" 1
8 1 8 C H1' 1 8 C H6 . 2.510 4.190 3.564 3.423 3.587 . 0 0 "[ . 1 . 2 . 3]" 1
9 2 1 G H1' 2 1 G H8 . 2.550 4.250 3.811 3.802 3.815 . 0 0 "[ . 1 . 2 . 3]" 1
10 2 2 A H1' 2 2 A H8 . 2.750 4.590 3.785 3.771 3.792 . 0 0 "[ . 1 . 2 . 3]" 1
11 2 3 G H1' 2 3 G H8 . 3.070 5.110 3.794 3.774 3.820 . 0 0 "[ . 1 . 2 . 3]" 1
12 2 4 G H1' 2 4 G H8 . 2.630 4.380 3.702 3.692 3.715 . 0 0 "[ . 1 . 2 . 3]" 1
13 2 5 U H1' 2 5 U H6 . 2.440 4.060 3.555 3.547 3.569 . 0 0 "[ . 1 . 2 . 3]" 1
14 2 6 C H1' 2 6 C H6 . 2.250 4.200 3.579 3.488 3.598 . 0 0 "[ . 1 . 2 . 3]" 1
15 2 7 U H1' 2 7 U H6 . 2.470 4.110 3.562 3.424 3.600 . 0 0 "[ . 1 . 2 . 3]" 1
16 2 8 C H1' 2 8 C H6 . 2.510 4.190 3.547 3.423 3.583 . 0 0 "[ . 1 . 2 . 3]" 1
17 1 1 G H1' 1 2 A H8 . 2.670 4.450 4.501 4.493 4.542 0.092 27 0 "[ . 1 . 2 . 3]" 1
18 1 2 A H1' 1 3 G H8 . 2.830 4.710 4.514 4.371 4.634 . 0 0 "[ . 1 . 2 . 3]" 1
19 1 3 G H1' 1 4 G H8 . 2.900 4.830 4.208 4.137 4.436 . 0 0 "[ . 1 . 2 . 3]" 1
20 1 4 G H1' 1 5 U H6 . 2.660 4.440 4.594 4.588 4.620 0.180 7 0 "[ . 1 . 2 . 3]" 1
21 1 5 U H1' 1 6 C H6 . 2.080 3.860 4.171 4.109 4.186 0.326 8 0 "[ . 1 . 2 . 3]" 1
22 1 6 C H1' 1 7 U H6 . 2.320 4.320 4.440 4.429 4.466 0.146 18 0 "[ . 1 . 2 . 3]" 1
23 1 7 U H1' 1 8 C H6 . 2.190 4.070 4.286 4.276 4.323 0.253 20 0 "[ . 1 . 2 . 3]" 1
24 2 1 G H1' 2 2 A H8 . 2.670 4.450 4.501 4.494 4.505 0.055 30 0 "[ . 1 . 2 . 3]" 1
25 2 2 A H1' 2 3 G H8 . 2.830 4.710 4.511 4.445 4.603 . 0 0 "[ . 1 . 2 . 3]" 1
26 2 3 G H1' 2 4 G H8 . 2.900 4.830 4.199 4.162 4.227 . 0 0 "[ . 1 . 2 . 3]" 1
27 2 4 G H1' 2 5 U H6 . 2.660 4.440 4.596 4.588 4.623 0.183 16 0 "[ . 1 . 2 . 3]" 1
28 2 5 U H1' 2 6 C H6 . 2.080 3.860 4.167 4.102 4.187 0.327 27 0 "[ . 1 . 2 . 3]" 1
29 2 6 C H1' 2 7 U H6 . 2.320 4.320 4.446 4.425 4.474 0.154 30 0 "[ . 1 . 2 . 3]" 1
30 2 7 U H1' 2 8 C H6 . 2.190 4.070 4.289 4.277 4.322 0.252 23 0 "[ . 1 . 2 . 3]" 1
31 1 2 A H2 1 3 G H1' . 2.400 4.000 3.405 3.015 3.622 . 0 0 "[ . 1 . 2 . 3]" 1
32 1 8 C H1' 2 2 A H2 . 2.600 4.330 3.413 3.006 3.637 . 0 0 "[ . 1 . 2 . 3]" 1
33 1 2 A H1' 1 2 A H2 . 3.530 5.880 4.688 4.671 4.823 . 0 0 "[ . 1 . 2 . 3]" 1
34 1 2 A H2 2 7 U H1' . 3.900 6.500 5.210 5.084 5.736 . 0 0 "[ . 1 . 2 . 3]" 1
35 2 2 A H2 2 3 G H1' . 2.400 4.000 3.432 3.222 3.696 . 0 0 "[ . 1 . 2 . 3]" 1
36 1 2 A H2 2 8 C H1' . 2.600 4.330 3.412 2.862 3.615 . 0 0 "[ . 1 . 2 . 3]" 1
37 2 2 A H1' 2 2 A H2 . 3.530 5.880 4.682 4.672 4.703 . 0 0 "[ . 1 . 2 . 3]" 1
38 1 7 U H1' 2 2 A H2 . 3.900 6.500 5.228 5.078 5.485 . 0 0 "[ . 1 . 2 . 3]" 1
39 1 4 G H8 1 5 U H5 . 2.670 4.450 3.597 3.369 3.678 . 0 0 "[ . 1 . 2 . 3]" 1
40 2 4 G H8 2 5 U H5 . 2.670 4.450 3.608 3.495 3.691 . 0 0 "[ . 1 . 2 . 3]" 1
41 1 1 G H2' 1 1 G H8 . 2.270 3.780 3.839 3.801 3.857 0.077 23 0 "[ . 1 . 2 . 3]" 1
42 1 2 A H2' 1 2 A H8 . 2.360 3.940 3.966 3.948 4.136 0.196 27 0 "[ . 1 . 2 . 3]" 1
43 1 3 G H2' 1 3 G H8 . 2.250 4.200 3.901 3.800 4.088 . 0 0 "[ . 1 . 2 . 3]" 1
44 1 4 G H2' 1 4 G H8 . 2.750 4.580 4.085 3.846 4.142 . 0 0 "[ . 1 . 2 . 3]" 1
45 1 5 U H2' 1 5 U H6 . . 3.550 3.719 3.672 3.736 0.186 9 0 "[ . 1 . 2 . 3]" 1
46 1 6 C H2' 1 6 C H6 . 2.480 4.130 3.931 3.874 4.199 0.069 7 0 "[ . 1 . 2 . 3]" 1
47 1 8 C H2' 1 8 C H6 . 2.270 3.790 3.854 3.813 4.075 0.285 20 0 "[ . 1 . 2 . 3]" 1
48 2 1 G H2' 2 1 G H8 . 2.270 3.780 3.838 3.834 3.856 0.076 20 0 "[ . 1 . 2 . 3]" 1
49 2 2 A H2' 2 2 A H8 . 2.360 3.940 3.960 3.947 3.976 0.036 3 0 "[ . 1 . 2 . 3]" 1
50 2 3 G H2' 2 3 G H8 . 2.250 4.200 3.899 3.814 3.968 . 0 0 "[ . 1 . 2 . 3]" 1
51 2 4 G H2' 2 4 G H8 . 2.750 4.580 4.103 4.062 4.141 . 0 0 "[ . 1 . 2 . 3]" 1
52 2 5 U H2' 2 5 U H6 . . 3.550 3.720 3.692 3.738 0.188 22 0 "[ . 1 . 2 . 3]" 1
53 2 6 C H2' 2 6 C H6 . 2.480 4.130 3.958 3.880 4.201 0.071 4 0 "[ . 1 . 2 . 3]" 1
54 2 8 C H2' 2 8 C H6 . 2.270 3.790 3.884 3.819 4.078 0.288 19 0 "[ . 1 . 2 . 3]" 1
55 1 1 G H2' 1 2 A H8 . . 2.910 2.100 2.063 2.332 . 0 0 "[ . 1 . 2 . 3]" 1
56 1 2 A H2' 1 3 G H8 . . 3.250 2.048 1.913 2.156 0.037 3 0 "[ . 1 . 2 . 3]" 1
57 1 3 G H2' 1 4 G H8 . . 3.230 1.786 1.750 1.894 0.190 19 0 "[ . 1 . 2 . 3]" 1
58 1 4 G H2' 1 5 U H6 . . 3.240 2.085 2.032 2.143 . 0 0 "[ . 1 . 2 . 3]" 1
59 1 5 U H2' 1 6 C H6 . . 3.150 1.829 1.816 1.853 0.074 12 0 "[ . 1 . 2 . 3]" 1
60 1 7 U H2' 1 8 C H6 . . 3.060 1.905 1.881 2.021 . 0 0 "[ . 1 . 2 . 3]" 1
61 2 1 G H2' 2 2 A H8 . . 2.910 2.086 2.064 2.107 . 0 0 "[ . 1 . 2 . 3]" 1
62 2 2 A H2' 2 3 G H8 . . 3.250 2.058 1.982 2.168 . 0 0 "[ . 1 . 2 . 3]" 1
63 2 3 G H2' 2 4 G H8 . . 3.230 1.783 1.758 1.801 0.182 20 0 "[ . 1 . 2 . 3]" 1
64 2 4 G H2' 2 5 U H6 . . 3.240 2.090 2.053 2.144 . 0 0 "[ . 1 . 2 . 3]" 1
65 2 5 U H2' 2 6 C H6 . . 3.150 1.831 1.821 1.855 0.069 25 0 "[ . 1 . 2 . 3]" 1
66 2 7 U H2' 2 8 C H6 . . 3.060 1.923 1.884 2.024 . 0 0 "[ . 1 . 2 . 3]" 1
67 1 1 G H3' 1 1 G H8 . . 5.000 2.629 2.514 2.733 . 0 0 "[ . 1 . 2 . 3]" 1
68 1 3 G H3' 1 3 G H8 . 2.380 3.960 2.965 2.692 3.048 . 0 0 "[ . 1 . 2 . 3]" 1
69 1 4 G H3' 1 4 G H8 . 2.330 3.880 2.987 2.717 3.060 . 0 0 "[ . 1 . 2 . 3]" 1
70 1 5 U H3' 1 5 U H6 . . 4.000 2.357 2.251 2.459 . 0 0 "[ . 1 . 2 . 3]" 1
71 1 6 C H3' 1 6 C H6 . . 5.000 2.748 2.672 3.119 . 0 0 "[ . 1 . 2 . 3]" 1
72 1 7 U H3' 1 7 U H6 . . 5.000 2.891 2.792 3.252 . 0 0 "[ . 1 . 2 . 3]" 1
73 1 8 C H3' 1 8 C H6 . . 3.010 2.739 2.639 3.023 0.013 20 0 "[ . 1 . 2 . 3]" 1
74 2 1 G H3' 2 1 G H8 . . 5.000 2.644 2.581 2.764 . 0 0 "[ . 1 . 2 . 3]" 1
75 2 3 G H3' 2 3 G H8 . 2.380 3.960 2.991 2.853 3.085 . 0 0 "[ . 1 . 2 . 3]" 1
76 2 4 G H3' 2 4 G H8 . 2.330 3.880 3.010 2.953 3.082 . 0 0 "[ . 1 . 2 . 3]" 1
77 2 5 U H3' 2 5 U H6 . . 4.000 2.369 2.324 2.452 . 0 0 "[ . 1 . 2 . 3]" 1
78 2 6 C H3' 2 6 C H6 . . 5.000 2.786 2.687 3.234 . 0 0 "[ . 1 . 2 . 3]" 1
79 2 7 U H3' 2 7 U H6 . . 5.000 2.930 2.789 3.332 . 0 0 "[ . 1 . 2 . 3]" 1
80 2 8 C H3' 2 8 C H6 . . 3.010 2.759 2.651 3.025 0.015 19 0 "[ . 1 . 2 . 3]" 1
81 1 1 G H3' 1 2 A H8 . . 3.300 3.342 3.316 3.425 0.125 27 0 "[ . 1 . 2 . 3]" 1
82 1 2 A H3' 1 3 G H8 . 2.230 3.710 3.374 3.007 3.478 . 0 0 "[ . 1 . 2 . 3]" 1
83 1 3 G H3' 1 4 G H8 . 4.000 1000.000 3.871 3.799 3.891 0.201 12 0 "[ . 1 . 2 . 3]" 1
84 2 1 G H3' 2 2 A H8 . . 3.300 3.338 3.325 3.353 0.053 18 0 "[ . 1 . 2 . 3]" 1
85 2 2 A H3' 2 3 G H8 . 2.230 3.710 3.382 3.300 3.436 . 0 0 "[ . 1 . 2 . 3]" 1
86 2 3 G H3' 2 4 G H8 . 4.000 1000.000 3.879 3.865 3.897 0.135 18 0 "[ . 1 . 2 . 3]" 1
87 1 1 G H4' 1 1 G H8 . 2.850 4.750 4.333 4.267 4.388 . 0 0 "[ . 1 . 2 . 3]" 1
88 1 3 G H4' 1 3 G H8 . . 5.000 4.498 4.421 4.531 . 0 0 "[ . 1 . 2 . 3]" 1
89 1 5 U H4' 1 5 U H6 . 2.160 3.600 3.794 3.789 3.797 0.197 12 0 "[ . 1 . 2 . 3]" 1
90 1 6 C H4' 1 6 C H6 . 2.390 3.990 4.076 3.983 4.089 0.099 18 0 "[ . 1 . 2 . 3]" 1
91 1 7 U H4' 1 7 U H6 . . 5.000 4.134 3.956 4.200 . 0 0 "[ . 1 . 2 . 3]" 1
92 2 3 G H4' 2 3 G H8 . . 5.000 4.510 4.484 4.562 . 0 0 "[ . 1 . 2 . 3]" 1
93 2 5 U H4' 2 5 U H6 . 2.160 3.600 3.795 3.791 3.805 0.205 12 0 "[ . 1 . 2 . 3]" 1
94 2 6 C H4' 2 6 C H6 . 2.390 3.990 4.070 3.978 4.090 0.100 9 0 "[ . 1 . 2 . 3]" 1
95 2 7 U H4' 2 7 U H6 . . 5.000 4.139 3.956 4.221 . 0 0 "[ . 1 . 2 . 3]" 1
96 1 1 G H4' 1 2 A H8 . 4.500 1000.000 5.618 5.587 5.850 . 0 0 "[ . 1 . 2 . 3]" 1
97 1 2 A H4' 1 3 G H8 . 4.500 1000.000 5.607 5.434 5.708 . 0 0 "[ . 1 . 2 . 3]" 1
98 1 3 G H4' 1 4 G H8 . . 5.000 5.210 5.079 5.242 0.242 27 0 "[ . 1 . 2 . 3]" 1
99 1 5 U H4' 1 6 C H6 . . 5.000 5.198 5.172 5.304 0.304 10 0 "[ . 1 . 2 . 3]" 1
100 2 1 G H4' 2 2 A H8 . 4.500 1000.000 5.610 5.581 5.635 . 0 0 "[ . 1 . 2 . 3]" 1
101 2 2 A H4' 2 3 G H8 . 4.500 1000.000 5.617 5.545 5.704 . 0 0 "[ . 1 . 2 . 3]" 1
102 2 3 G H4' 2 4 G H8 . . 5.000 5.214 5.185 5.230 0.230 12 0 "[ . 1 . 2 . 3]" 1
103 2 5 U H4' 2 6 C H6 . . 5.000 5.204 5.153 5.330 0.330 26 0 "[ . 1 . 2 . 3]" 1
104 1 1 G H1' 1 1 G H2' . . 4.510 2.734 2.725 2.747 . 0 0 "[ . 1 . 2 . 3]" 1
105 1 2 A H1' 1 2 A H2' . . 3.250 2.760 2.707 2.773 . 0 0 "[ . 1 . 2 . 3]" 1
106 1 3 G H1' 1 3 G H2' . . 3.510 2.774 2.740 2.786 . 0 0 "[ . 1 . 2 . 3]" 1
107 1 4 G H1' 1 4 G H2' . . 3.250 2.711 2.705 2.728 . 0 0 "[ . 1 . 2 . 3]" 1
108 1 5 U H1' 1 5 U H2' . . 3.260 2.634 2.624 2.680 . 0 0 "[ . 1 . 2 . 3]" 1
109 1 6 C H1' 1 6 C H2' . . 3.230 2.724 2.697 2.749 . 0 0 "[ . 1 . 2 . 3]" 1
110 1 7 U H1' 1 7 U H2' . . 3.180 2.700 2.665 2.758 . 0 0 "[ . 1 . 2 . 3]" 1
111 1 8 C H1' 1 8 C H2' . . 3.190 2.757 2.689 2.769 . 0 0 "[ . 1 . 2 . 3]" 1
112 2 1 G H1' 2 1 G H2' . . 4.510 2.735 2.728 2.752 . 0 0 "[ . 1 . 2 . 3]" 1
113 2 2 A H1' 2 2 A H2' . . 3.250 2.762 2.749 2.773 . 0 0 "[ . 1 . 2 . 3]" 1
114 2 3 G H1' 2 3 G H2' . . 3.510 2.777 2.770 2.797 . 0 0 "[ . 1 . 2 . 3]" 1
115 2 4 G H1' 2 4 G H2' . . 3.250 2.710 2.705 2.714 . 0 0 "[ . 1 . 2 . 3]" 1
116 2 5 U H1' 2 5 U H2' . . 3.260 2.637 2.624 2.684 . 0 0 "[ . 1 . 2 . 3]" 1
117 2 6 C H1' 2 6 C H2' . . 3.230 2.722 2.696 2.746 . 0 0 "[ . 1 . 2 . 3]" 1
118 2 7 U H1' 2 7 U H2' . . 3.180 2.707 2.662 2.776 . 0 0 "[ . 1 . 2 . 3]" 1
119 2 8 C H1' 2 8 C H2' . . 3.190 2.746 2.686 2.766 . 0 0 "[ . 1 . 2 . 3]" 1
120 1 1 G H1' 1 1 G H3' . 2.580 4.300 3.761 3.741 3.779 . 0 0 "[ . 1 . 2 . 3]" 1
121 1 2 A H1' 1 2 A H3' . 2.170 3.610 3.741 3.724 3.752 0.142 27 0 "[ . 1 . 2 . 3]" 1
122 1 3 G H1' 1 3 G H3' . 2.780 4.630 3.799 3.693 3.813 . 0 0 "[ . 1 . 2 . 3]" 1
123 1 4 G H1' 1 4 G H3' . 2.570 4.290 3.774 3.767 3.779 . 0 0 "[ . 1 . 2 . 3]" 1
124 1 5 U H1' 1 5 U H3' . 2.370 3.950 3.733 3.724 3.785 . 0 0 "[ . 1 . 2 . 3]" 1
125 1 6 C H1' 1 6 C H3' . 2.490 4.150 3.756 3.740 3.786 . 0 0 "[ . 1 . 2 . 3]" 1
126 1 7 U H1' 1 7 U H3' . 2.450 4.090 3.748 3.736 3.790 . 0 0 "[ . 1 . 2 . 3]" 1
127 1 8 C H1' 1 8 C H3' . 2.150 3.590 3.727 3.719 3.732 0.142 10 0 "[ . 1 . 2 . 3]" 1
128 2 1 G H1' 2 1 G H3' . 2.580 4.300 3.763 3.751 3.776 . 0 0 "[ . 1 . 2 . 3]" 1
129 2 2 A H1' 2 2 A H3' . 2.170 3.610 3.741 3.734 3.748 0.138 19 0 "[ . 1 . 2 . 3]" 1
130 2 3 G H1' 2 3 G H3' . 2.780 4.630 3.805 3.800 3.812 . 0 0 "[ . 1 . 2 . 3]" 1
131 2 4 G H1' 2 4 G H3' . 2.570 4.290 3.776 3.768 3.785 . 0 0 "[ . 1 . 2 . 3]" 1
132 2 5 U H1' 2 5 U H3' . 2.370 3.950 3.736 3.724 3.782 . 0 0 "[ . 1 . 2 . 3]" 1
133 2 6 C H1' 2 6 C H3' . 2.490 4.150 3.757 3.740 3.813 . 0 0 "[ . 1 . 2 . 3]" 1
134 2 7 U H1' 2 7 U H3' . 2.450 4.090 3.757 3.742 3.797 . 0 0 "[ . 1 . 2 . 3]" 1
135 2 8 C H1' 2 8 C H3' . 2.150 3.590 3.724 3.713 3.731 0.141 6 0 "[ . 1 . 2 . 3]" 1
136 1 1 G H1' 1 1 G H4' . 2.600 4.340 3.251 3.174 3.327 . 0 0 "[ . 1 . 2 . 3]" 1
137 1 2 A H1' 1 2 A H4' . 2.770 4.610 3.163 3.107 3.467 . 0 0 "[ . 1 . 2 . 3]" 1
138 1 3 G H1' 1 3 G H4' . 2.030 3.380 3.092 3.028 3.260 . 0 0 "[ . 1 . 2 . 3]" 1
139 1 4 G H1' 1 4 G H4' . 2.360 3.940 3.323 3.161 3.351 . 0 0 "[ . 1 . 2 . 3]" 1
140 1 5 U H1' 1 5 U H4' . 2.510 4.190 3.298 3.257 3.316 . 0 0 "[ . 1 . 2 . 3]" 1
141 1 6 C H1' 1 6 C H4' . 2.420 4.040 3.263 3.210 3.545 . 0 0 "[ . 1 . 2 . 3]" 1
142 1 7 U H1' 1 7 U H4' . 2.490 4.150 3.267 3.129 3.582 . 0 0 "[ . 1 . 2 . 3]" 1
143 1 8 C H1' 1 8 C H4' . 2.970 4.950 3.185 3.120 3.561 . 0 0 "[ . 1 . 2 . 3]" 1
144 2 1 G H1' 2 1 G H4' . 2.600 4.340 3.246 3.176 3.289 . 0 0 "[ . 1 . 2 . 3]" 1
145 2 2 A H1' 2 2 A H4' . 2.770 4.610 3.151 3.109 3.185 . 0 0 "[ . 1 . 2 . 3]" 1
146 2 3 G H1' 2 3 G H4' . 2.030 3.380 3.073 2.996 3.109 . 0 0 "[ . 1 . 2 . 3]" 1
147 2 4 G H1' 2 4 G H4' . 2.360 3.940 3.336 3.309 3.354 . 0 0 "[ . 1 . 2 . 3]" 1
148 2 5 U H1' 2 5 U H4' . 2.510 4.190 3.296 3.247 3.316 . 0 0 "[ . 1 . 2 . 3]" 1
149 2 6 C H1' 2 6 C H4' . 2.420 4.040 3.284 3.213 3.549 . 0 0 "[ . 1 . 2 . 3]" 1
150 2 7 U H1' 2 7 U H4' . 2.490 4.150 3.265 3.096 3.600 . 0 0 "[ . 1 . 2 . 3]" 1
151 2 8 C H1' 2 8 C H4' . 2.970 4.950 3.238 3.135 3.574 . 0 0 "[ . 1 . 2 . 3]" 1
152 1 2 A H2' 1 3 G H1' . 2.760 4.600 4.201 4.153 4.257 . 0 0 "[ . 1 . 2 . 3]" 1
153 1 3 G H2' 1 4 G H1' . 2.950 4.910 4.947 4.932 4.972 0.062 28 0 "[ . 1 . 2 . 3]" 1
154 1 4 G H2' 1 5 U H1' . 2.840 4.740 4.236 4.114 4.333 . 0 0 "[ . 1 . 2 . 3]" 1
155 1 5 U H2' 1 6 C H1' . 2.730 4.550 4.007 3.830 4.104 . 0 0 "[ . 1 . 2 . 3]" 1
156 2 2 A H2' 2 3 G H1' . 2.760 4.600 4.196 4.132 4.256 . 0 0 "[ . 1 . 2 . 3]" 1
157 2 3 G H2' 2 4 G H1' . 2.950 4.910 4.943 4.931 4.969 0.059 18 0 "[ . 1 . 2 . 3]" 1
158 2 4 G H2' 2 5 U H1' . 2.840 4.740 4.242 4.173 4.332 . 0 0 "[ . 1 . 2 . 3]" 1
159 2 5 U H2' 2 6 C H1' . 2.730 4.550 3.994 3.794 4.147 . 0 0 "[ . 1 . 2 . 3]" 1
160 1 4 G H2' 1 5 U H5 . 2.580 4.300 3.676 3.610 3.742 . 0 0 "[ . 1 . 2 . 3]" 1
161 1 6 C H2' 1 7 U H5 . 2.480 3.720 3.731 3.710 3.754 0.034 7 0 "[ . 1 . 2 . 3]" 1
162 2 4 G H2' 2 5 U H5 . 2.580 4.300 3.678 3.608 3.763 . 0 0 "[ . 1 . 2 . 3]" 1
163 2 6 C H2' 2 7 U H5 . 2.480 3.720 3.732 3.722 3.782 0.062 26 0 "[ . 1 . 2 . 3]" 1
164 1 4 G H3' 1 5 U H5 . 2.270 3.780 2.990 2.873 3.203 . 0 0 "[ . 1 . 2 . 3]" 1
165 1 6 C H3' 1 7 U H5 . 2.750 4.130 3.992 3.455 4.190 0.060 20 0 "[ . 1 . 2 . 3]" 1
166 2 4 G H3' 2 5 U H5 . 2.270 3.780 2.974 2.906 3.010 . 0 0 "[ . 1 . 2 . 3]" 1
167 2 6 C H3' 2 7 U H5 . 2.750 4.130 3.966 3.419 4.194 0.064 19 0 "[ . 1 . 2 . 3]" 1
168 1 2 A H8 1 3 G H8 . 3.290 5.490 4.594 4.508 4.825 . 0 0 "[ . 1 . 2 . 3]" 1
169 1 3 G H8 1 4 G H8 . 3.480 5.800 5.404 5.230 5.795 . 0 0 "[ . 1 . 2 . 3]" 1
170 1 4 G H8 1 5 U H6 . 2.950 4.910 4.696 4.397 4.795 . 0 0 "[ . 1 . 2 . 3]" 1
171 2 2 A H8 2 3 G H8 . 3.290 5.490 4.558 4.445 4.704 . 0 0 "[ . 1 . 2 . 3]" 1
172 2 3 G H8 2 4 G H8 . 3.480 5.800 5.396 5.261 5.523 . 0 0 "[ . 1 . 2 . 3]" 1
173 2 4 G H8 2 5 U H6 . 2.950 4.910 4.714 4.615 4.804 . 0 0 "[ . 1 . 2 . 3]" 1
174 1 6 C H5 1 7 U H5 . 2.180 3.640 3.689 3.669 3.735 0.095 10 0 "[ . 1 . 2 . 3]" 1
175 2 6 C H5 2 7 U H5 . 2.180 3.640 3.695 3.678 3.754 0.114 26 0 "[ . 1 . 2 . 3]" 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 16
_Distance_constraint_stats_list.Viol_count 59
_Distance_constraint_stats_list.Viol_total 14.328
_Distance_constraint_stats_list.Viol_max 0.044
_Distance_constraint_stats_list.Viol_rms 0.0036
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0010
_Distance_constraint_stats_list.Viol_average_violations_only 0.0081
_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 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 2 A 0.294 0.044 27 0 "[ . 1 . 2 . 3]"
1 3 G 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 6 C 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 7 U 0.184 0.023 7 0 "[ . 1 . 2 . 3]"
1 8 C 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
2 1 G 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
2 2 A 0.184 0.023 7 0 "[ . 1 . 2 . 3]"
2 3 G 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
2 6 C 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
2 7 U 0.294 0.044 27 0 "[ . 1 . 2 . 3]"
2 8 C 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
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 H21 2 8 C O2 . . 2.000 1.889 1.874 1.935 . 0 0 "[ . 1 . 2 . 3]" 2
2 1 1 G H1 2 8 C N3 . . 2.000 1.907 1.849 1.924 . 0 0 "[ . 1 . 2 . 3]" 2
3 1 1 G O6 2 8 C H41 . . 2.000 1.896 1.874 1.968 . 0 0 "[ . 1 . 2 . 3]" 2
4 1 3 G H21 2 6 C O2 . . 2.000 1.835 1.823 1.863 . 0 0 "[ . 1 . 2 . 3]" 2
5 1 3 G H1 2 6 C N3 . . 2.000 1.885 1.866 1.912 . 0 0 "[ . 1 . 2 . 3]" 2
6 1 3 G O6 2 6 C H41 . . 2.000 1.930 1.902 1.964 . 0 0 "[ . 1 . 2 . 3]" 2
7 1 6 C H41 2 3 G O6 . . 2.000 1.927 1.904 1.966 . 0 0 "[ . 1 . 2 . 3]" 2
8 1 6 C N3 2 3 G H1 . . 2.000 1.887 1.867 1.901 . 0 0 "[ . 1 . 2 . 3]" 2
9 1 6 C O2 2 3 G H21 . . 2.000 1.831 1.822 1.850 . 0 0 "[ . 1 . 2 . 3]" 2
10 1 8 C H41 2 1 G O6 . . 2.000 1.895 1.881 1.929 . 0 0 "[ . 1 . 2 . 3]" 2
11 1 8 C N3 2 1 G H1 . . 2.000 1.911 1.861 1.926 . 0 0 "[ . 1 . 2 . 3]" 2
12 1 8 C O2 2 1 G H21 . . 2.000 1.886 1.876 1.929 . 0 0 "[ . 1 . 2 . 3]" 2
13 1 2 A N1 2 7 U H3 . . 2.000 1.940 1.886 2.044 0.044 27 0 "[ . 1 . 2 . 3]" 2
14 1 2 A H61 2 7 U O4 . . 2.000 2.005 1.939 2.021 0.021 4 0 "[ . 1 . 2 . 3]" 2
15 1 7 U O4 2 2 A H61 . . 2.000 2.004 1.980 2.023 0.023 7 0 "[ . 1 . 2 . 3]" 2
16 1 7 U H3 2 2 A N1 . . 2.000 1.933 1.886 2.009 0.009 20 0 "[ . 1 . 2 . 3]" 2
stop_
save_
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