NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
395307 |
1rrr   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1rrr
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 147
_Distance_constraint_stats_list.Viol_count 171
_Distance_constraint_stats_list.Viol_total 23.245
_Distance_constraint_stats_list.Viol_max 0.060
_Distance_constraint_stats_list.Viol_rms 0.0062
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0016
_Distance_constraint_stats_list.Viol_average_violations_only 0.0136
_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 0.644 0.050 6 0 "[ . 1]"
1 2 A 1.026 0.060 7 0 "[ . 1]"
1 3 A 0.767 0.060 7 0 "[ . 1]"
1 4 G 0.472 0.058 5 0 "[ . 1]"
1 5 A 0.147 0.023 5 0 "[ . 1]"
1 6 G 0.042 0.010 9 0 "[ . 1]"
1 7 A 0.021 0.010 2 0 "[ . 1]"
1 8 A 0.115 0.038 7 0 "[ . 1]"
1 9 G 0.116 0.020 2 0 "[ . 1]"
1 10 C 0.000 0.000 . 0 "[ . 1]"
2 1 G 0.090 0.028 9 0 "[ . 1]"
2 2 C 0.096 0.015 4 0 "[ . 1]"
2 3 U 0.058 0.011 5 0 "[ . 1]"
2 4 U 0.052 0.014 10 0 "[ . 1]"
2 5 C 0.064 0.019 7 0 "[ . 1]"
2 6 U 0.008 0.003 3 0 "[ . 1]"
2 7 C 0.036 0.015 7 0 "[ . 1]"
2 8 U 0.097 0.015 7 0 "[ . 1]"
2 9 U 0.070 0.014 6 0 "[ . 1]"
2 10 C 0.046 0.011 3 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 G H1' 1 1 G H8 . 3.500 4.000 3.732 3.701 3.756 . 0 0 "[ . 1]" 1
2 1 1 G H2' 1 1 G H8 . 2.900 4.800 4.168 3.916 4.262 . 0 0 "[ . 1]" 1
3 1 1 G H3' 1 1 G H8 . 2.500 3.500 3.199 3.042 3.506 0.006 7 0 "[ . 1]" 1
4 1 1 G H1' 1 1 G H4' . 2.900 3.300 3.246 2.890 3.316 0.016 6 0 "[ . 1]" 1
5 1 1 G H1' 1 2 A H8 . 2.900 4.600 4.641 4.637 4.650 0.050 6 0 "[ . 1]" 1
6 1 1 G H2' 1 2 A H8 . 2.400 2.900 2.385 2.373 2.430 0.027 4 0 "[ . 1]" 1
7 1 1 G H3' 1 2 A H8 . 2.500 4.600 3.284 2.954 4.000 . 0 0 "[ . 1]" 1
8 1 2 A H1' 1 2 A H8 . 3.500 3.900 3.747 3.685 3.780 . 0 0 "[ . 1]" 1
9 1 2 A H2' 1 2 A H8 . 2.900 4.600 4.057 3.969 4.229 . 0 0 "[ . 1]" 1
10 1 2 A H3' 1 2 A H8 . 2.800 4.500 3.371 3.195 3.565 . 0 0 "[ . 1]" 1
11 1 2 A H1' 1 2 A H4' . 3.000 3.300 3.094 3.026 3.249 . 0 0 "[ . 1]" 1
12 1 2 A H1' 1 3 A H8 . 3.500 5.000 4.982 4.825 5.028 0.028 8 0 "[ . 1]" 1
13 1 2 A H2' 1 3 A H8 . 2.400 2.900 2.633 2.392 2.819 0.008 2 0 "[ . 1]" 1
14 1 2 A H3' 1 3 A H8 . 4.000 5.500 3.981 3.940 4.074 0.060 7 0 "[ . 1]" 1
15 1 3 A H1' 1 3 A H8 . 3.500 3.900 3.746 3.659 3.804 . 0 0 "[ . 1]" 1
16 1 3 A H2' 1 3 A H8 . 2.900 4.600 3.903 3.743 4.134 . 0 0 "[ . 1]" 1
17 1 3 A H3' 1 3 A H8 . 2.800 4.200 3.334 2.989 3.876 . 0 0 "[ . 1]" 1
18 1 3 A H1' 1 3 A H4' . 2.900 3.200 2.983 2.895 3.090 0.005 6 0 "[ . 1]" 1
19 1 3 A H1' 1 4 G H8 . 3.500 5.000 4.901 4.812 4.990 . 0 0 "[ . 1]" 1
20 1 3 A H2' 1 4 G H8 . 2.200 2.500 2.453 2.268 2.520 0.020 7 0 "[ . 1]" 1
21 1 3 A H3' 1 4 G H8 . 4.000 5.200 3.976 3.942 3.997 0.058 5 0 "[ . 1]" 1
22 1 4 G H1' 1 4 G H8 . 3.500 4.000 3.744 3.689 3.785 . 0 0 "[ . 1]" 1
23 1 4 G H2' 1 4 G H8 . 2.800 4.600 4.036 3.811 4.264 . 0 0 "[ . 1]" 1
24 1 4 G H3' 1 4 G H8 . 2.500 4.500 3.140 2.857 3.407 . 0 0 "[ . 1]" 1
25 1 4 G H1' 1 4 G H4' . 2.850 3.300 3.142 2.849 3.342 0.042 10 0 "[ . 1]" 1
26 1 4 G H1' 1 5 A H8 . 3.500 5.000 4.843 4.773 4.942 . 0 0 "[ . 1]" 1
27 1 4 G H2' 1 5 A H8 . 2.200 2.500 2.386 2.277 2.513 0.013 4 0 "[ . 1]" 1
28 1 4 G H3' 1 5 A H8 . 2.500 4.000 3.469 2.880 4.004 0.004 1 0 "[ . 1]" 1
29 1 5 A H1' 1 5 A H8 . 3.500 3.900 3.744 3.686 3.798 . 0 0 "[ . 1]" 1
30 1 5 A H2' 1 5 A H8 . 2.800 4.900 4.146 3.986 4.307 . 0 0 "[ . 1]" 1
31 1 5 A H3' 1 5 A H8 . 2.800 4.200 3.088 2.898 3.255 . 0 0 "[ . 1]" 1
32 1 5 A H1' 1 5 A H4' . 3.000 3.300 3.278 3.195 3.323 0.023 5 0 "[ . 1]" 1
33 1 5 A H1' 1 6 G H8 . 3.500 5.000 4.868 4.742 5.004 0.004 4 0 "[ . 1]" 1
34 1 5 A H2' 1 6 G H8 . 2.300 2.700 2.446 2.290 2.659 0.010 9 0 "[ . 1]" 1
35 1 5 A H3' 1 6 G H8 . 2.400 4.800 3.356 3.070 3.747 . 0 0 "[ . 1]" 1
36 1 6 G H1' 1 6 G H8 . 3.500 3.900 3.742 3.651 3.787 . 0 0 "[ . 1]" 1
37 1 6 G H2' 1 6 G H8 . 2.900 4.800 4.158 3.994 4.408 . 0 0 "[ . 1]" 1
38 1 6 G H3' 1 6 G H8 . 2.500 4.200 3.129 2.993 3.334 . 0 0 "[ . 1]" 1
39 1 6 G H1' 1 6 G H4' . 2.850 3.500 3.299 3.147 3.505 0.005 6 0 "[ . 1]" 1
40 1 6 G H1' 1 7 A H8 . 3.500 5.000 4.899 4.804 5.001 0.001 10 0 "[ . 1]" 1
41 1 6 G H2' 1 7 A H8 . 2.200 2.600 2.485 2.251 2.602 0.002 6 0 "[ . 1]" 1
42 1 6 G H3' 1 7 A H8 . 2.400 4.500 3.482 3.008 3.900 . 0 0 "[ . 1]" 1
43 1 7 A H1' 1 7 A H8 . 3.500 3.900 3.737 3.671 3.790 . 0 0 "[ . 1]" 1
44 1 7 A H2' 1 7 A H8 . 2.900 5.000 4.133 3.939 4.335 . 0 0 "[ . 1]" 1
45 1 7 A H3' 1 7 A H8 . 2.500 4.500 3.164 3.000 3.325 . 0 0 "[ . 1]" 1
46 1 7 A H1' 1 7 A H4' . 2.900 3.500 3.306 3.126 3.496 . 0 0 "[ . 1]" 1
47 1 7 A H1' 1 8 A H8 . 3.500 5.000 4.916 4.814 5.003 0.003 3 0 "[ . 1]" 1
48 1 7 A H2' 1 8 A H8 . 2.300 2.800 2.385 2.290 2.556 0.010 2 0 "[ . 1]" 1
49 1 7 A H3' 1 8 A H8 . 2.500 4.800 3.324 2.891 3.788 . 0 0 "[ . 1]" 1
50 1 8 A H1' 1 8 A H8 . 3.500 4.000 3.809 3.745 3.851 . 0 0 "[ . 1]" 1
51 1 8 A H2' 1 8 A H8 . 2.800 4.500 3.978 3.807 4.193 . 0 0 "[ . 1]" 1
52 1 8 A H3' 1 8 A H8 . 2.500 4.000 2.901 2.767 3.145 . 0 0 "[ . 1]" 1
53 1 8 A H1' 1 8 A H4' . 2.900 3.300 3.263 3.194 3.338 0.038 7 0 "[ . 1]" 1
54 1 8 A H1' 1 9 G H8 . 3.500 5.000 4.782 4.727 4.865 . 0 0 "[ . 1]" 1
55 1 8 A H2' 1 9 G H8 . 2.300 2.800 2.417 2.292 2.593 0.008 7 0 "[ . 1]" 1
56 1 8 A H3' 1 9 G H8 . 2.500 4.800 3.455 2.907 3.776 . 0 0 "[ . 1]" 1
57 1 9 G H1' 1 9 G H8 . 3.500 4.100 3.734 3.677 3.812 . 0 0 "[ . 1]" 1
58 1 9 G H2' 1 9 G H8 . 2.900 4.800 4.188 3.944 4.336 . 0 0 "[ . 1]" 1
59 1 9 G H3' 1 9 G H8 . 2.500 4.500 3.145 2.959 3.301 . 0 0 "[ . 1]" 1
60 1 9 G H1' 1 9 G H4' . 3.000 3.400 3.337 3.200 3.420 0.020 2 0 "[ . 1]" 1
61 1 9 G H1' 1 10 C H6 . 3.500 5.000 4.885 4.805 4.943 . 0 0 "[ . 1]" 1
62 1 9 G H2' 1 10 C H6 . 2.200 2.800 2.340 2.290 2.399 . 0 0 "[ . 1]" 1
63 1 10 C H1' 1 10 C H6 . 3.500 4.000 3.660 3.640 3.691 . 0 0 "[ . 1]" 1
64 1 10 C H2' 1 10 C H6 . 2.800 4.800 3.768 3.618 3.869 . 0 0 "[ . 1]" 1
65 1 10 C H3' 1 10 C H6 . 2.500 4.200 2.756 2.594 2.867 . 0 0 "[ . 1]" 1
66 1 10 C H1' 1 10 C H4' . 2.900 3.500 3.148 3.112 3.189 . 0 0 "[ . 1]" 1
67 2 1 G H1' 2 1 G H8 . 3.500 3.900 3.749 3.703 3.793 . 0 0 "[ . 1]" 1
68 2 1 G H2' 2 1 G H8 . 2.800 4.600 4.061 3.938 4.268 . 0 0 "[ . 1]" 1
69 2 1 G H1' 2 1 G H4' . 3.000 3.500 3.143 2.972 3.316 0.028 9 0 "[ . 1]" 1
70 2 1 G H1' 2 2 C H6 . 3.500 5.000 4.945 4.815 5.015 0.015 4 0 "[ . 1]" 1
71 2 1 G H2' 2 2 C H6 . 2.200 2.900 2.495 2.331 2.634 . 0 0 "[ . 1]" 1
72 2 2 C H1' 2 2 C H6 . 3.500 3.900 3.593 3.539 3.643 . 0 0 "[ . 1]" 1
73 2 2 C H2' 2 2 C H6 . 2.800 4.700 3.998 3.785 4.214 . 0 0 "[ . 1]" 1
74 2 2 C H3' 2 2 C H6 . 2.800 4.200 2.955 2.794 3.065 0.006 10 0 "[ . 1]" 1
75 2 2 C H1' 2 3 U H6 . 3.500 5.000 4.923 4.806 5.011 0.011 5 0 "[ . 1]" 1
76 2 2 C H2' 2 3 U H6 . 2.300 2.800 2.446 2.292 2.613 0.008 10 0 "[ . 1]" 1
77 2 3 U H1' 2 3 U H6 . 3.500 3.900 3.603 3.539 3.655 . 0 0 "[ . 1]" 1
78 2 3 U H2' 2 3 U H6 . 2.800 4.700 3.939 3.695 4.191 . 0 0 "[ . 1]" 1
79 2 3 U H3' 2 3 U H6 . 2.800 4.500 2.958 2.790 3.147 0.010 10 0 "[ . 1]" 1
80 2 3 U H1' 2 3 U H4' . 2.500 4.500 3.222 3.051 3.434 . 0 0 "[ . 1]" 1
81 2 3 U H1' 2 4 U H6 . 3.500 5.000 4.873 4.775 4.976 . 0 0 "[ . 1]" 1
82 2 3 U H2' 2 4 U H6 . 2.200 2.500 2.346 2.214 2.507 0.007 7 0 "[ . 1]" 1
83 2 4 U H1' 2 4 U H6 . 3.500 3.900 3.616 3.534 3.669 . 0 0 "[ . 1]" 1
84 2 4 U H2' 2 4 U H6 . 2.800 4.400 3.905 3.654 4.245 . 0 0 "[ . 1]" 1
85 2 4 U H3' 2 4 U H6 . 2.800 4.500 2.910 2.786 3.138 0.014 10 0 "[ . 1]" 1
86 2 4 U H1' 2 4 U H4' . 2.900 3.500 3.249 3.046 3.504 0.004 2 0 "[ . 1]" 1
87 2 4 U H1' 2 5 C H6 . 3.500 5.000 4.884 4.740 5.005 0.005 3 0 "[ . 1]" 1
88 2 4 U H2' 2 5 C H6 . 2.200 2.800 2.387 2.218 2.600 . 0 0 "[ . 1]" 1
89 2 5 C H1' 2 5 C H6 . 3.500 3.900 3.612 3.557 3.662 . 0 0 "[ . 1]" 1
90 2 5 C H2' 2 5 C H6 . 2.800 4.300 3.942 3.698 4.171 . 0 0 "[ . 1]" 1
91 2 5 C H3' 2 5 C H6 . 2.800 4.500 2.903 2.788 3.116 0.012 10 0 "[ . 1]" 1
92 2 5 C H1' 2 5 C H4' . 2.900 3.400 3.261 3.070 3.419 0.019 7 0 "[ . 1]" 1
93 2 5 C H1' 2 6 U H6 . 3.500 5.000 4.865 4.792 4.983 . 0 0 "[ . 1]" 1
94 2 5 C H2' 2 6 U H6 . 2.200 2.500 2.344 2.215 2.503 0.003 3 0 "[ . 1]" 1
95 2 6 U H1' 2 6 U H6 . 3.500 3.900 3.593 3.517 3.645 . 0 0 "[ . 1]" 1
96 2 6 U H2' 2 6 U H6 . 2.800 4.500 3.977 3.752 4.252 . 0 0 "[ . 1]" 1
97 2 6 U H3' 2 6 U H6 . 2.800 4.500 2.984 2.797 3.187 0.003 8 0 "[ . 1]" 1
98 2 6 U H1' 2 6 U H4' . 2.500 4.500 3.264 3.084 3.461 . 0 0 "[ . 1]" 1
99 2 6 U H1' 2 7 C H6 . 3.500 5.000 4.851 4.772 4.948 . 0 0 "[ . 1]" 1
100 2 6 U H2' 2 7 C H6 . 2.200 2.800 2.361 2.223 2.472 . 0 0 "[ . 1]" 1
101 2 7 C H1' 2 7 C H6 . 3.500 3.900 3.616 3.560 3.650 . 0 0 "[ . 1]" 1
102 2 7 C H2' 2 7 C H6 . 2.800 4.800 3.907 3.714 4.138 . 0 0 "[ . 1]" 1
103 2 7 C H3' 2 7 C H6 . 2.800 4.500 2.951 2.794 3.123 0.006 8 0 "[ . 1]" 1
104 2 7 C H1' 2 7 C H4' . 2.900 3.400 3.186 3.008 3.406 0.006 9 0 "[ . 1]" 1
105 2 7 C H1' 2 8 U H6 . 3.500 5.000 4.878 4.813 4.949 . 0 0 "[ . 1]" 1
106 2 7 C H2' 2 8 U H6 . 2.200 2.500 2.396 2.256 2.515 0.015 7 0 "[ . 1]" 1
107 2 8 U H1' 2 8 U H6 . 3.500 3.900 3.617 3.521 3.655 . 0 0 "[ . 1]" 1
108 2 8 U H2' 2 8 U H6 . 2.800 4.600 3.854 3.715 4.065 . 0 0 "[ . 1]" 1
109 2 8 U H3' 2 8 U H6 . 2.800 4.500 2.976 2.792 3.862 0.008 3 0 "[ . 1]" 1
110 2 8 U H1' 2 8 U H4' . 2.850 3.300 3.118 2.847 3.307 0.007 10 0 "[ . 1]" 1
111 2 8 U H1' 2 9 U H6 . 3.500 5.000 4.848 4.811 4.923 . 0 0 "[ . 1]" 1
112 2 8 U H2' 2 9 U H6 . 2.200 2.400 2.340 2.218 2.414 0.014 6 0 "[ . 1]" 1
113 2 9 U H1' 2 9 U H6 . 3.500 3.900 3.615 3.522 3.669 . 0 0 "[ . 1]" 1
114 2 9 U H2' 2 9 U H6 . 2.800 4.600 3.894 3.650 4.255 . 0 0 "[ . 1]" 1
115 2 9 U H3' 2 9 U H6 . 2.800 4.500 2.889 2.788 3.164 0.012 8 0 "[ . 1]" 1
116 2 9 U H1' 2 9 U H4' . 2.800 3.500 3.207 3.013 3.484 . 0 0 "[ . 1]" 1
117 2 9 U H1' 2 10 C H6 . 3.500 5.000 4.874 4.803 4.925 . 0 0 "[ . 1]" 1
118 2 9 U H2' 2 10 C H6 . 2.200 2.600 2.284 2.225 2.429 . 0 0 "[ . 1]" 1
119 2 10 C H1' 2 10 C H6 . 3.500 3.900 3.668 3.610 3.692 . 0 0 "[ . 1]" 1
120 2 10 C H2' 2 10 C H6 . 2.800 4.500 3.707 3.534 4.027 . 0 0 "[ . 1]" 1
121 2 10 C H3' 2 10 C H6 . 2.800 4.500 2.819 2.789 2.927 0.011 3 0 "[ . 1]" 1
122 2 10 C H1' 2 10 C H4' . 2.900 3.500 3.090 2.974 3.348 . 0 0 "[ . 1]" 1
123 1 9 G H8 1 10 C H5 . 3.500 4.500 4.152 3.909 4.330 . 0 0 "[ . 1]" 1
124 2 1 G H8 2 2 C H5 . 3.500 4.500 4.364 4.149 4.501 0.001 4 0 "[ . 1]" 1
125 2 4 U H6 2 5 C H5 . 3.500 4.500 4.451 4.336 4.504 0.004 9 0 "[ . 1]" 1
126 2 6 U H6 2 7 C H5 . 3.500 4.500 4.246 3.983 4.501 0.001 9 0 "[ . 1]" 1
127 2 9 U H6 2 10 C H5 . 3.500 4.500 4.233 4.010 4.451 . 0 0 "[ . 1]" 1
128 1 2 A H2 2 10 C H1' . 2.500 4.000 3.427 3.151 3.631 . 0 0 "[ . 1]" 1
129 1 3 A H2 1 4 G H1' . 2.500 4.000 3.205 3.031 3.375 . 0 0 "[ . 1]" 1
130 1 7 A H2 1 8 A H1' . 2.500 4.000 3.227 3.098 3.351 . 0 0 "[ . 1]" 1
131 1 1 G H8 1 2 A H8 . 4.000 6.000 4.510 4.320 4.604 . 0 0 "[ . 1]" 1
132 1 2 A H8 1 3 A H8 . 4.000 6.000 4.871 4.533 5.256 . 0 0 "[ . 1]" 1
133 1 3 A H8 1 4 G H8 . 4.000 6.000 4.749 4.486 5.098 . 0 0 "[ . 1]" 1
134 1 4 G H8 1 5 A H8 . 4.000 6.000 4.698 4.524 4.932 . 0 0 "[ . 1]" 1
135 1 5 A H8 1 6 G H8 . 4.000 6.000 4.811 4.658 4.957 . 0 0 "[ . 1]" 1
136 1 6 G H8 1 7 A H8 . 4.000 6.000 4.932 4.759 5.193 . 0 0 "[ . 1]" 1
137 1 7 A H8 1 8 A H8 . 4.000 6.000 5.002 4.809 5.204 . 0 0 "[ . 1]" 1
138 1 8 A H8 1 9 G H8 . 4.000 6.000 4.542 4.382 4.718 . 0 0 "[ . 1]" 1
139 1 9 G H8 1 10 C H6 . 4.000 6.000 4.952 4.780 5.119 . 0 0 "[ . 1]" 1
140 2 1 G H8 2 2 C H6 . 4.000 6.000 4.804 4.671 4.954 . 0 0 "[ . 1]" 1
141 2 5 C H6 2 6 U H6 . 4.000 6.000 4.824 4.562 5.010 . 0 0 "[ . 1]" 1
142 2 7 C H6 2 8 U H6 . 4.000 6.000 4.818 4.497 5.073 . 0 0 "[ . 1]" 1
143 2 2 C H6 2 3 U H5 . 3.000 4.900 4.595 4.355 4.883 . 0 0 "[ . 1]" 1
144 2 3 U H6 2 4 U H5 . 3.000 4.900 4.324 4.125 4.548 . 0 0 "[ . 1]" 1
145 2 5 C H6 2 6 U H5 . 3.000 4.900 4.219 4.016 4.425 . 0 0 "[ . 1]" 1
146 2 7 C H6 2 8 U H5 . 3.000 4.900 4.284 4.094 4.447 . 0 0 "[ . 1]" 1
147 2 8 U H6 2 9 U H5 . 3.000 4.900 4.312 4.169 4.558 . 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 19
_Distance_constraint_stats_list.Viol_count 77
_Distance_constraint_stats_list.Viol_total 6.539
_Distance_constraint_stats_list.Viol_max 0.101
_Distance_constraint_stats_list.Viol_rms 0.0094
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0034
_Distance_constraint_stats_list.Viol_average_violations_only 0.0085
_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 0.119 0.021 5 0 "[ . 1]"
1 2 A 0.002 0.002 2 0 "[ . 1]"
1 3 A 0.009 0.004 8 0 "[ . 1]"
1 4 G 0.077 0.014 7 0 "[ . 1]"
1 5 A 0.003 0.003 10 0 "[ . 1]"
1 6 G 0.116 0.101 1 0 "[ . 1]"
1 7 A 0.245 0.031 1 0 "[ . 1]"
1 8 A 0.256 0.031 1 0 "[ . 1]"
1 9 G 0.063 0.007 4 0 "[ . 1]"
2 1 G 0.040 0.007 4 0 "[ . 1]"
2 2 C 0.014 0.007 7 0 "[ . 1]"
2 3 U 0.030 0.005 4 0 "[ . 1]"
2 4 U 0.009 0.003 1 0 "[ . 1]"
2 5 C 0.116 0.101 1 0 "[ . 1]"
2 6 U 0.046 0.010 1 0 "[ . 1]"
2 7 C 0.010 0.005 3 0 "[ . 1]"
2 8 U 0.033 0.014 7 0 "[ . 1]"
2 9 U 0.119 0.021 5 0 "[ . 1]"
2 10 C 0.002 0.001 5 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 G H1 2 9 U H3 . 3.500 4.500 4.509 4.473 4.521 0.021 5 0 "[ . 1]" 2
2 2 8 U H3 2 9 U H3 . 3.500 4.500 3.968 3.782 4.153 . 0 0 "[ . 1]" 2
3 1 4 G H1 2 8 U H3 . 3.500 4.500 3.540 3.486 3.709 0.014 7 0 "[ . 1]" 2
4 1 4 G H1 2 6 U H3 . 3.500 4.500 4.499 4.447 4.510 0.010 1 0 "[ . 1]" 2
5 1 6 G H1 2 6 U H3 . 3.500 4.500 3.584 3.506 3.730 . 0 0 "[ . 1]" 2
6 1 6 G H1 2 4 U H3 . 3.500 4.500 4.238 4.118 4.466 . 0 0 "[ . 1]" 2
7 2 3 U H3 2 4 U H3 . 3.500 4.500 3.583 3.497 3.650 0.003 2 0 "[ . 1]" 2
8 1 9 G H1 2 3 U H3 . 3.500 4.500 3.576 3.495 3.767 0.005 5 0 "[ . 1]" 2
9 1 9 G H1 2 1 G H1 . 3.500 4.500 3.496 3.493 3.500 0.007 4 0 "[ . 1]" 2
10 1 8 A H2 2 3 U H3 . 2.800 3.100 2.859 2.795 3.034 0.005 4 0 "[ . 1]" 2
11 1 7 A H2 2 4 U H3 . 2.700 3.000 2.942 2.808 3.003 0.003 1 0 "[ . 1]" 2
12 1 5 A H2 2 6 U H3 . 2.700 3.000 2.916 2.778 3.003 0.003 10 0 "[ . 1]" 2
13 1 3 A H2 2 8 U H3 . 2.700 3.000 2.942 2.785 3.004 0.004 8 0 "[ . 1]" 2
14 1 2 A H2 2 9 U H3 . 2.700 3.000 2.822 2.698 2.895 0.002 2 0 "[ . 1]" 2
15 1 7 A H2 1 8 A H2 . 2.500 4.000 4.024 4.019 4.031 0.031 1 0 "[ . 1]" 2
16 1 1 G H1 2 10 C H41 . 2.400 2.800 2.706 2.508 2.801 0.001 5 0 "[ . 1]" 2
17 1 4 G H1 2 7 C H41 . 2.400 2.800 2.760 2.701 2.805 0.005 3 0 "[ . 1]" 2
18 1 6 G H1 2 5 C H41 . 2.400 2.800 2.464 2.299 2.806 0.101 1 0 "[ . 1]" 2
19 1 9 G H1 2 2 C H41 . 2.400 2.800 2.728 2.606 2.807 0.007 7 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 25
_Distance_constraint_stats_list.Viol_count 0
_Distance_constraint_stats_list.Viol_total 0.000
_Distance_constraint_stats_list.Viol_max 0.000
_Distance_constraint_stats_list.Viol_rms 0.0000
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0000
_Distance_constraint_stats_list.Viol_average_violations_only 0.0000
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details .
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
1 1 G 0.000 0.000 . 0 "[ . 1]"
1 2 A 0.000 0.000 . 0 "[ . 1]"
1 3 A 0.000 0.000 . 0 "[ . 1]"
1 4 G 0.000 0.000 . 0 "[ . 1]"
1 5 A 0.000 0.000 . 0 "[ . 1]"
1 6 G 0.000 0.000 . 0 "[ . 1]"
1 7 A 0.000 0.000 . 0 "[ . 1]"
1 8 A 0.000 0.000 . 0 "[ . 1]"
1 9 G 0.000 0.000 . 0 "[ . 1]"
1 10 C 0.000 0.000 . 0 "[ . 1]"
2 1 G 0.000 0.000 . 0 "[ . 1]"
2 2 C 0.000 0.000 . 0 "[ . 1]"
2 3 U 0.000 0.000 . 0 "[ . 1]"
2 4 U 0.000 0.000 . 0 "[ . 1]"
2 5 C 0.000 0.000 . 0 "[ . 1]"
2 6 U 0.000 0.000 . 0 "[ . 1]"
2 7 C 0.000 0.000 . 0 "[ . 1]"
2 8 U 0.000 0.000 . 0 "[ . 1]"
2 9 U 0.000 0.000 . 0 "[ . 1]"
2 10 C 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 10 C N3 2 1 G N1 . 2.800 3.250 2.927 2.903 2.947 . 0 0 "[ . 1]" 3
2 1 10 C O2 2 1 G N2 . 2.800 3.250 2.931 2.921 2.945 . 0 0 "[ . 1]" 3
3 1 10 C N4 2 1 G O6 . 2.800 3.250 2.983 2.971 2.996 . 0 0 "[ . 1]" 3
4 1 9 G N1 2 2 C N3 . 2.800 3.250 2.941 2.912 2.963 . 0 0 "[ . 1]" 3
5 1 9 G N2 2 2 C O2 . 2.800 3.250 2.950 2.910 2.992 . 0 0 "[ . 1]" 3
6 1 9 G O6 2 2 C N4 . 2.800 3.250 2.931 2.902 2.962 . 0 0 "[ . 1]" 3
7 1 8 A N6 2 3 U O4 . 2.800 3.250 2.953 2.923 3.001 . 0 0 "[ . 1]" 3
8 1 8 A N1 2 3 U N3 . 2.800 3.250 2.962 2.920 3.024 . 0 0 "[ . 1]" 3
9 1 7 A N6 2 4 U O4 . 2.800 3.250 2.977 2.941 3.058 . 0 0 "[ . 1]" 3
10 1 7 A N1 2 4 U N3 . 2.800 3.250 2.932 2.887 2.970 . 0 0 "[ . 1]" 3
11 1 6 G O6 2 5 C N4 . 2.800 3.250 2.957 2.944 2.983 . 0 0 "[ . 1]" 3
12 1 6 G N1 2 5 C N3 . 2.800 3.250 2.955 2.930 2.974 . 0 0 "[ . 1]" 3
13 1 6 G N2 2 5 C O2 . 2.800 3.250 2.927 2.890 2.952 . 0 0 "[ . 1]" 3
14 1 5 A N1 2 6 U N3 . 2.700 3.250 2.940 2.902 2.990 . 0 0 "[ . 1]" 3
15 1 5 A N6 2 6 U O4 . 2.700 3.250 2.959 2.915 3.024 . 0 0 "[ . 1]" 3
16 1 4 G N1 2 7 C N3 . 2.700 3.250 2.957 2.941 2.978 . 0 0 "[ . 1]" 3
17 1 4 G N2 2 7 C O2 . 2.700 3.250 2.920 2.896 2.947 . 0 0 "[ . 1]" 3
18 1 4 G O6 2 7 C N4 . 2.700 3.250 2.945 2.931 2.957 . 0 0 "[ . 1]" 3
19 1 3 A N1 2 8 U N3 . 2.700 3.250 2.936 2.894 2.960 . 0 0 "[ . 1]" 3
20 1 3 A N6 2 8 U O4 . 2.700 3.250 2.966 2.943 3.023 . 0 0 "[ . 1]" 3
21 1 2 A N6 2 9 U O4 . 2.700 3.250 2.992 2.961 3.030 . 0 0 "[ . 1]" 3
22 1 2 A N1 2 9 U N3 . 2.700 3.250 2.932 2.912 2.974 . 0 0 "[ . 1]" 3
23 1 1 G O6 2 10 C N4 . 2.700 3.250 2.960 2.942 2.974 . 0 0 "[ . 1]" 3
24 1 1 G N1 2 10 C N3 . 2.700 3.250 2.956 2.944 2.968 . 0 0 "[ . 1]" 3
25 1 1 G N2 2 10 C O2 . 2.700 3.250 2.907 2.899 2.920 . 0 0 "[ . 1]" 3
stop_
save_
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