NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
379707 |
1i46   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1i46
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 156
_Distance_constraint_stats_list.Viol_count 20
_Distance_constraint_stats_list.Viol_total 1.623
_Distance_constraint_stats_list.Viol_max 0.294
_Distance_constraint_stats_list.Viol_rms 0.0395
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0104
_Distance_constraint_stats_list.Viol_average_violations_only 0.0811
_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 0.089 0.080 1 0 "[ ]"
1 2 G 0.099 0.080 1 0 "[ ]"
1 3 U 0.314 0.155 1 0 "[ ]"
1 4 G 0.203 0.155 1 0 "[ ]"
1 5 C 0.152 0.097 1 0 "[ ]"
1 6 G 0.000 0.000 . 0 "[ ]"
1 7 U 0.487 0.294 1 0 "[ ]"
1 8 A 0.693 0.294 1 0 "[ ]"
1 9 G 0.240 0.216 1 0 "[ ]"
1 10 C 0.053 0.034 1 0 "[ ]"
1 11 A 0.130 0.104 1 0 "[ ]"
1 12 C 0.002 0.002 1 0 "[ ]"
1 13 C 0.002 0.002 1 0 "[ ]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 2 G H1 1 3 U H3 1.800 . 5.000 2.794 2.794 2.794 . 0 0 "[ ]" 1
2 1 3 U H3 1 4 G H1 1.800 . 5.000 4.436 4.436 4.436 . 0 0 "[ ]" 1
3 1 4 G H1 1 9 G H1 1.800 . 5.000 3.591 3.591 3.591 . 0 0 "[ ]" 1
4 1 2 G H1 1 12 C H41 1.800 . 5.000 2.508 2.508 2.508 . 0 0 "[ ]" 1
5 1 2 G H1 1 12 C H42 1.800 . 5.000 4.055 4.055 4.055 . 0 0 "[ ]" 1
6 1 3 U H3 1 11 A H2 . 2.800 3.000 2.793 2.793 2.793 0.007 1 0 "[ ]" 1
7 1 4 G H1 1 10 C H41 1.800 . 5.000 2.402 2.402 2.402 . 0 0 "[ ]" 1
8 1 4 G H1 1 10 C H42 1.800 . 5.000 3.888 3.888 3.888 . 0 0 "[ ]" 1
9 1 5 C H41 1 9 G H1 1.800 . 5.000 2.500 2.500 2.500 . 0 0 "[ ]" 1
10 1 5 C H42 1 9 G H1 1.800 . 5.000 3.861 3.861 3.861 . 0 0 "[ ]" 1
11 1 1 G H1' 1 1 G H2' 1.800 . 3.200 2.967 2.967 2.967 . 0 0 "[ ]" 1
12 1 1 G H1' 1 1 G H8 2.000 . 4.000 3.811 3.811 3.811 . 0 0 "[ ]" 1
13 1 1 G H2' 1 1 G H8 2.000 . 4.000 3.455 3.455 3.455 . 0 0 "[ ]" 1
14 1 1 G H3' 1 1 G H8 2.000 . 4.000 3.898 3.898 3.898 . 0 0 "[ ]" 1
15 1 1 G H8 1 2 G H8 3.000 3.000 7.000 5.675 5.675 5.675 . 0 0 "[ ]" 1
16 1 2 G H1' 1 2 G H2' 1.800 . 3.200 2.776 2.776 2.776 . 0 0 "[ ]" 1
17 1 1 G H1' 1 2 G H8 2.000 . 4.000 4.009 4.009 4.009 0.009 1 0 "[ ]" 1
18 1 1 G H2' 1 2 G H8 1.800 . 3.200 2.341 2.341 2.341 . 0 0 "[ ]" 1
19 1 1 G H3' 1 2 G H8 2.000 . 4.000 4.080 4.080 4.080 0.080 1 0 "[ ]" 1
20 1 2 G H1' 1 2 G H8 2.500 2.500 5.000 3.821 3.821 3.821 . 0 0 "[ ]" 1
21 1 2 G H2' 1 2 G H8 2.000 . 4.000 3.807 3.807 3.807 . 0 0 "[ ]" 1
22 1 2 G H3' 1 2 G H8 2.000 . 4.000 2.829 2.829 2.829 . 0 0 "[ ]" 1
23 1 2 G H8 1 3 U H6 3.000 3.000 7.000 5.831 5.831 5.831 . 0 0 "[ ]" 1
24 1 2 G H8 1 3 U H5 3.000 3.000 7.000 5.238 5.238 5.238 . 0 0 "[ ]" 1
25 1 3 U H1' 1 3 U H2' 1.800 . 3.200 2.791 2.791 2.791 . 0 0 "[ ]" 1
26 1 2 G H1' 1 3 U H6 2.500 2.500 5.000 5.010 5.010 5.010 0.010 1 0 "[ ]" 1
27 1 3 U H1' 1 3 U H6 2.500 2.500 5.000 3.661 3.661 3.661 . 0 0 "[ ]" 1
28 1 2 G H2' 1 3 U H6 2.000 . 4.000 2.452 2.452 2.452 . 0 0 "[ ]" 1
29 1 3 U H2' 1 3 U H6 1.800 . 3.200 3.342 3.342 3.342 0.142 1 0 "[ ]" 1
30 1 3 U H3' 1 3 U H6 3.000 . 6.000 2.327 2.327 2.327 . 0 0 "[ ]" 1
31 1 3 U H4' 1 3 U H6 2.500 2.500 5.000 3.947 3.947 3.947 . 0 0 "[ ]" 1
32 1 3 U H5' 1 3 U H6 3.000 3.000 7.000 3.895 3.895 3.895 . 0 0 "[ ]" 1
33 1 3 U H5 1 3 U H6 1.800 . 3.200 2.432 2.432 2.432 . 0 0 "[ ]" 1
34 1 3 U H6 1 4 G H8 3.000 3.000 7.000 3.746 3.746 3.746 . 0 0 "[ ]" 1
35 1 4 G H1' 1 4 G H2' 1.800 . 3.200 2.792 2.792 2.792 . 0 0 "[ ]" 1
36 1 4 G H1' 1 4 G H8 2.500 2.500 5.000 3.806 3.806 3.806 . 0 0 "[ ]" 1
37 1 3 U H1' 1 4 G H8 2.500 2.500 5.000 4.976 4.976 4.976 . 0 0 "[ ]" 1
38 1 3 U H2' 1 4 G H8 1.800 . 3.200 2.323 2.323 2.323 . 0 0 "[ ]" 1
39 1 3 U H3' 1 4 G H8 3.000 . 6.000 2.436 2.436 2.436 . 0 0 "[ ]" 1
40 1 3 U H4' 1 4 G H8 2.500 2.500 5.000 5.155 5.155 5.155 0.155 1 0 "[ ]" 1
41 1 4 G H2' 1 4 G H8 2.500 2.500 5.000 3.880 3.880 3.880 . 0 0 "[ ]" 1
42 1 4 G H3' 1 4 G H8 2.000 . 4.000 3.081 3.081 3.081 . 0 0 "[ ]" 1
43 1 4 G H4' 1 4 G H8 2.500 2.500 5.000 4.395 4.395 4.395 . 0 0 "[ ]" 1
44 1 4 G H8 1 5 C H5 3.000 3.000 7.000 4.301 4.301 4.301 . 0 0 "[ ]" 1
45 1 4 G H8 1 5 C H6 3.000 3.000 7.000 5.015 5.015 5.015 . 0 0 "[ ]" 1
46 1 5 C H1' 1 5 C H2' 1.800 . 3.200 2.863 2.863 2.863 . 0 0 "[ ]" 1
47 1 5 C H5 1 5 C H6 1.800 . 3.200 2.445 2.445 2.445 . 0 0 "[ ]" 1
48 1 5 C H1' 1 5 C H5 3.000 3.000 7.000 5.412 5.412 5.412 . 0 0 "[ ]" 1
49 1 5 C H2' 1 5 C H5 3.000 3.000 7.000 4.817 4.817 4.817 . 0 0 "[ ]" 1
50 1 5 C H3' 1 5 C H5 3.000 3.000 7.000 4.756 4.756 4.756 . 0 0 "[ ]" 1
51 1 4 G H2' 1 5 C H5 3.000 3.000 7.000 3.835 3.835 3.835 . 0 0 "[ ]" 1
52 1 4 G H2' 1 5 C H6 1.800 . 3.200 2.320 2.320 2.320 . 0 0 "[ ]" 1
53 1 4 G H3' 1 5 C H6 2.000 . 4.000 3.334 3.334 3.334 . 0 0 "[ ]" 1
54 1 5 C H2' 1 5 C H6 1.800 . 3.200 3.206 3.206 3.206 0.006 1 0 "[ ]" 1
55 1 5 C H3' 1 5 C H6 1.800 . 3.200 2.615 2.615 2.615 . 0 0 "[ ]" 1
56 1 5 C H4' 1 5 C H6 2.000 . 4.000 4.097 4.097 4.097 0.097 1 0 "[ ]" 1
57 1 4 G H1' 1 5 C H6 2.500 2.500 5.000 5.048 5.048 5.048 0.048 1 0 "[ ]" 1
58 1 5 C H1' 1 5 C H6 2.500 2.500 5.000 3.672 3.672 3.672 . 0 0 "[ ]" 1
59 1 5 C H6 1 6 G H8 3.000 3.000 7.000 4.495 4.495 4.495 . 0 0 "[ ]" 1
60 1 5 C H5'' 1 5 C H6 2.500 2.500 5.000 4.156 4.156 4.156 . 0 0 "[ ]" 1
61 1 5 C H5' 1 5 C H6 2.500 2.500 5.000 3.868 3.868 3.868 . 0 0 "[ ]" 1
62 1 5 C H1' 1 6 G H8 3.000 3.000 7.000 6.342 6.342 6.342 . 0 0 "[ ]" 1
63 1 5 C H2' 1 6 G H8 2.000 . 4.000 3.965 3.965 3.965 . 0 0 "[ ]" 1
64 1 5 C H3' 1 6 G H8 1.800 . 3.200 2.557 2.557 2.557 . 0 0 "[ ]" 1
65 1 5 C H5' 1 6 G H8 3.000 3.000 7.000 5.809 5.809 5.809 . 0 0 "[ ]" 1
66 1 6 G H1' 1 6 G H8 2.000 . 4.000 3.919 3.919 3.919 . 0 0 "[ ]" 1
67 1 6 G H2' 1 6 G H8 1.800 . 3.200 2.583 2.583 2.583 . 0 0 "[ ]" 1
68 1 6 G H3' 1 6 G H8 2.500 2.500 5.000 4.443 4.443 4.443 . 0 0 "[ ]" 1
69 1 6 G H4' 1 6 G H8 2.500 2.500 5.000 4.590 4.590 4.590 . 0 0 "[ ]" 1
70 1 6 G H5' 1 6 G H8 2.500 2.500 5.000 3.915 3.915 3.915 . 0 0 "[ ]" 1
71 1 6 G H5'' 1 6 G H8 2.500 2.500 5.000 3.863 3.863 3.863 . 0 0 "[ ]" 1
72 1 6 G H1' 1 6 G H2' 2.500 2.500 5.000 3.041 3.041 3.041 . 0 0 "[ ]" 1
73 1 7 U H5 1 7 U H6 1.800 . 3.200 2.430 2.430 2.430 . 0 0 "[ ]" 1
74 1 7 U H1' 1 7 U H6 2.500 2.500 5.000 3.695 3.695 3.695 . 0 0 "[ ]" 1
75 1 7 U H2' 1 7 U H6 1.800 . 3.200 2.656 2.656 2.656 . 0 0 "[ ]" 1
76 1 7 U H3' 1 7 U H6 2.500 2.500 5.000 4.253 4.253 4.253 . 0 0 "[ ]" 1
77 1 7 U H4' 1 7 U H6 2.500 2.500 5.000 4.312 4.312 4.312 . 0 0 "[ ]" 1
78 1 7 U H5' 1 7 U H6 2.500 2.500 5.000 2.867 2.867 2.867 . 0 0 "[ ]" 1
79 1 7 U H5'' 1 7 U H6 2.500 2.500 5.000 4.382 4.382 4.382 . 0 0 "[ ]" 1
80 1 6 G H1' 1 7 U H6 1.800 . 3.200 2.403 2.403 2.403 . 0 0 "[ ]" 1
81 1 6 G H2' 1 7 U H6 3.000 3.000 7.000 4.633 4.633 4.633 . 0 0 "[ ]" 1
82 1 6 G H3' 1 7 U H6 3.000 3.000 7.000 4.589 4.589 4.589 . 0 0 "[ ]" 1
83 1 6 G H1' 1 7 U H5 2.000 . 4.000 2.492 2.492 2.492 . 0 0 "[ ]" 1
84 1 6 G H2' 1 7 U H5 3.000 3.000 7.000 3.995 3.995 3.995 . 0 0 "[ ]" 1
85 1 7 U H1' 1 7 U H2' 2.500 2.500 5.000 3.049 3.049 3.049 . 0 0 "[ ]" 1
86 1 8 A H1' 1 8 A H2' 2.500 2.500 5.000 3.021 3.021 3.021 . 0 0 "[ ]" 1
87 1 8 A H1' 1 9 G H1' 2.500 2.500 5.000 5.024 5.024 5.024 0.024 1 0 "[ ]" 1
88 1 8 A H1' 1 8 A H8 1.800 . 3.200 3.373 3.373 3.373 0.173 1 0 "[ ]" 1
89 1 8 A H2' 1 8 A H8 1.800 . 3.200 2.305 2.305 2.305 . 0 0 "[ ]" 1
90 1 8 A H3' 1 8 A H8 2.500 2.500 5.000 4.716 4.716 4.716 . 0 0 "[ ]" 1
91 1 8 A H4' 1 8 A H8 3.000 3.000 7.000 5.650 5.650 5.650 . 0 0 "[ ]" 1
92 1 8 A H5' 1 8 A H8 2.500 2.500 5.000 5.009 5.009 5.009 0.009 1 0 "[ ]" 1
93 1 8 A H5'' 1 8 A H8 2.500 2.500 5.000 3.805 3.805 3.805 . 0 0 "[ ]" 1
94 1 7 U H1' 1 8 A H8 2.500 2.500 5.000 4.467 4.467 4.467 . 0 0 "[ ]" 1
95 1 7 U H4' 1 8 A H8 2.500 2.500 5.000 5.294 5.294 5.294 0.294 1 0 "[ ]" 1
96 1 5 C H1' 1 8 A H2 3.000 3.000 7.000 6.226 6.226 6.226 . 0 0 "[ ]" 1
97 1 5 C H2' 1 8 A H2 2.500 2.500 5.000 4.581 4.581 4.581 . 0 0 "[ ]" 1
98 1 7 U H1' 1 8 A H2 2.500 2.500 5.000 5.119 5.119 5.119 0.119 1 0 "[ ]" 1
99 1 7 U H4' 1 8 A H2 2.500 2.500 5.000 3.204 3.204 3.204 . 0 0 "[ ]" 1
100 1 7 U H5' 1 8 A H2 2.500 2.500 5.000 2.427 2.427 2.427 0.073 1 0 "[ ]" 1
101 1 7 U H5'' 1 8 A H2 2.500 2.500 5.000 3.039 3.039 3.039 . 0 0 "[ ]" 1
102 1 8 A H1' 1 8 A H2 3.000 3.000 7.000 5.206 5.206 5.206 . 0 0 "[ ]" 1
103 1 6 G H1' 1 8 A H2 3.000 3.000 7.000 4.317 4.317 4.317 . 0 0 "[ ]" 1
104 1 6 G H3' 1 8 A H2 3.000 3.000 7.000 6.076 6.076 6.076 . 0 0 "[ ]" 1
105 1 6 G H4' 1 8 A H2 3.000 3.000 7.000 3.687 3.687 3.687 . 0 0 "[ ]" 1
106 1 8 A H2 1 9 G H1' 3.000 3.000 7.000 6.520 6.520 6.520 . 0 0 "[ ]" 1
107 1 9 G H1' 1 9 G H2' 2.500 2.500 5.000 3.043 3.043 3.043 . 0 0 "[ ]" 1
108 1 9 G H1' 1 10 C H5 2.500 2.500 5.000 3.459 3.459 3.459 . 0 0 "[ ]" 1
109 1 9 G H1' 1 9 G H8 2.000 . 4.000 3.908 3.908 3.908 . 0 0 "[ ]" 1
110 1 9 G H2' 1 9 G H8 1.800 . 3.200 2.232 2.232 2.232 . 0 0 "[ ]" 1
111 1 9 G H3' 1 9 G H8 2.000 . 4.000 4.216 4.216 4.216 0.216 1 0 "[ ]" 1
112 1 9 G H8 1 10 C H5 3.000 3.000 7.000 3.547 3.547 3.547 . 0 0 "[ ]" 1
113 1 9 G H8 1 10 C H6 3.000 3.000 7.000 5.212 5.212 5.212 . 0 0 "[ ]" 1
114 1 8 A H1' 1 9 G H8 2.000 . 4.000 3.372 3.372 3.372 . 0 0 "[ ]" 1
115 1 8 A H4' 1 9 G H8 2.500 2.500 5.000 4.620 4.620 4.620 . 0 0 "[ ]" 1
116 1 9 G H5' 1 9 G H8 2.500 2.500 5.000 4.340 4.340 4.340 . 0 0 "[ ]" 1
117 1 9 G H5'' 1 9 G H8 2.500 2.500 5.000 4.869 4.869 4.869 . 0 0 "[ ]" 1
118 1 10 C H1' 1 10 C H2' 1.800 . 3.200 2.827 2.827 2.827 . 0 0 "[ ]" 1
119 1 10 C H5 1 10 C H6 1.800 . 3.200 2.443 2.443 2.443 . 0 0 "[ ]" 1
120 1 10 C H6 1 11 A H8 3.000 3.000 7.000 5.038 5.038 5.038 . 0 0 "[ ]" 1
121 1 9 G H1' 1 10 C H6 1.800 . 3.200 2.904 2.904 2.904 . 0 0 "[ ]" 1
122 1 9 G H2' 1 10 C H6 2.000 . 4.000 3.803 3.803 3.803 . 0 0 "[ ]" 1
123 1 9 G H3' 1 10 C H6 3.000 3.000 7.000 4.873 4.873 4.873 . 0 0 "[ ]" 1
124 1 10 C H1' 1 10 C H6 2.500 2.500 5.000 3.698 3.698 3.698 . 0 0 "[ ]" 1
125 1 10 C H2' 1 10 C H6 1.800 . 3.200 3.234 3.234 3.234 0.034 1 0 "[ ]" 1
126 1 10 C H3' 1 10 C H6 2.000 . 4.000 2.457 2.457 2.457 . 0 0 "[ ]" 1
127 1 11 A H1' 1 11 A H2' 1.800 . 3.200 2.781 2.781 2.781 . 0 0 "[ ]" 1
128 1 11 A H1' 1 11 A H8 2.500 2.500 5.000 3.886 3.886 3.886 . 0 0 "[ ]" 1
129 1 11 A H2' 1 11 A H8 1.800 . 3.200 3.304 3.304 3.304 0.104 1 0 "[ ]" 1
130 1 11 A H3' 1 11 A H8 2.000 . 4.000 2.369 2.369 2.369 . 0 0 "[ ]" 1
131 1 10 C H1' 1 11 A H8 2.500 2.500 5.000 5.019 5.019 5.019 0.019 1 0 "[ ]" 1
132 1 10 C H2' 1 11 A H8 2.000 . 4.000 2.361 2.361 2.361 . 0 0 "[ ]" 1
133 1 10 C H3' 1 11 A H8 2.000 . 4.000 3.931 3.931 3.931 . 0 0 "[ ]" 1
134 1 11 A H8 1 12 C H6 3.000 3.000 7.000 4.485 4.485 4.485 . 0 0 "[ ]" 1
135 1 11 A H8 1 12 C H5 3.000 3.000 7.000 3.705 3.705 3.705 . 0 0 "[ ]" 1
136 1 4 G H1' 1 11 A H2 2.500 2.500 5.000 4.175 4.175 4.175 . 0 0 "[ ]" 1
137 1 11 A H2 1 12 C H1' 2.500 2.500 5.000 4.496 4.496 4.496 . 0 0 "[ ]" 1
138 1 11 A H1' 1 11 A H2 3.000 3.000 7.000 4.515 4.515 4.515 . 0 0 "[ ]" 1
139 1 12 C H1' 1 12 C H2' 1.800 . 3.200 2.822 2.822 2.822 . 0 0 "[ ]" 1
140 1 12 C H5 1 12 C H6 1.800 . 3.200 2.440 2.440 2.440 . 0 0 "[ ]" 1
141 1 12 C H6 1 13 C H6 3.000 3.000 7.000 4.055 4.055 4.055 . 0 0 "[ ]" 1
142 1 12 C H6 1 13 C H5 3.000 3.000 7.000 3.649 3.649 3.649 . 0 0 "[ ]" 1
143 1 11 A H1' 1 12 C H6 2.500 2.500 5.000 4.983 4.983 4.983 . 0 0 "[ ]" 1
144 1 11 A H2' 1 12 C H6 2.000 . 4.000 2.337 2.337 2.337 . 0 0 "[ ]" 1
145 1 11 A H3' 1 12 C H6 2.000 . 4.000 3.682 3.682 3.682 . 0 0 "[ ]" 1
146 1 12 C H1' 1 12 C H6 2.500 2.500 5.000 3.686 3.686 3.686 . 0 0 "[ ]" 1
147 1 12 C H2' 1 12 C H6 2.500 2.500 5.000 3.354 3.354 3.354 . 0 0 "[ ]" 1
148 1 12 C H3' 1 12 C H6 1.800 . 3.200 2.446 2.446 2.446 . 0 0 "[ ]" 1
149 1 13 C H5 1 13 C H6 1.800 . 3.200 2.439 2.439 2.439 . 0 0 "[ ]" 1
150 1 13 C H1' 1 13 C H2' 1.800 . 3.200 2.891 2.891 2.891 . 0 0 "[ ]" 1
151 1 12 C H2' 1 13 C H6 1.800 . 3.200 2.334 2.334 2.334 . 0 0 "[ ]" 1
152 1 12 C H1' 1 13 C H6 2.500 2.500 5.000 5.002 5.002 5.002 0.002 1 0 "[ ]" 1
153 1 12 C H3' 1 13 C H6 2.500 2.500 5.000 3.224 3.224 3.224 . 0 0 "[ ]" 1
154 1 13 C H1' 1 13 C H6 2.500 2.500 5.000 3.649 3.649 3.649 . 0 0 "[ ]" 1
155 1 13 C H2' 1 13 C H6 2.000 . 4.000 3.403 3.403 3.403 . 0 0 "[ ]" 1
156 1 13 C H3' 1 13 C H6 2.000 . 4.000 2.887 2.887 2.887 . 0 0 "[ ]" 1
stop_
save_
save_distance_constraint_statistics_2
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 2
_Distance_constraint_stats_list.Constraint_count 19
_Distance_constraint_stats_list.Viol_count 13
_Distance_constraint_stats_list.Viol_total 0.286
_Distance_constraint_stats_list.Viol_max 0.064
_Distance_constraint_stats_list.Viol_rms 0.0167
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0150
_Distance_constraint_stats_list.Viol_average_violations_only 0.0220
_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 0.027 0.019 1 0 "[ ]"
1 2 G 0.045 0.021 1 0 "[ ]"
1 3 U 0.092 0.064 1 0 "[ ]"
1 4 G 0.046 0.032 1 0 "[ ]"
1 5 C 0.076 0.036 1 0 "[ ]"
1 9 G 0.076 0.036 1 0 "[ ]"
1 10 C 0.046 0.032 1 0 "[ ]"
1 11 A 0.092 0.064 1 0 "[ ]"
1 12 C 0.045 0.021 1 0 "[ ]"
1 13 C 0.027 0.019 1 0 "[ ]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 1 G O6 1 13 C H41 1.700 . 1.800 1.819 1.819 1.819 0.019 1 0 "[ ]" 2
2 1 1 G H21 1 13 C N3 3.000 2.900 3.100 2.893 2.893 2.893 0.007 1 0 "[ ]" 2
3 1 1 G H21 1 13 C O2 2.000 . 2.100 2.016 2.016 2.016 . 0 0 "[ ]" 2
4 1 1 G H1 1 13 C N3 1.900 . 2.000 1.919 1.919 1.919 . 0 0 "[ ]" 2
5 1 2 G O6 1 12 C H41 1.700 . 1.800 1.807 1.807 1.807 0.007 1 0 "[ ]" 2
6 1 2 G H21 1 12 C N3 3.000 2.900 3.100 3.060 3.060 3.060 . 0 0 "[ ]" 2
7 1 2 G H21 1 12 C O2 2.000 . 2.100 2.117 2.117 2.117 0.017 1 0 "[ ]" 2
8 1 2 G H1 1 12 C N3 1.900 . 2.000 2.021 2.021 2.021 0.021 1 0 "[ ]" 2
9 1 3 U O2 1 11 A H2 3.200 3.100 3.300 3.364 3.364 3.364 0.064 1 0 "[ ]" 2
10 1 3 U H3 1 11 A N1 1.900 . 2.000 1.772 1.772 1.772 0.028 1 0 "[ ]" 2
11 1 3 U O4 1 11 A H61 1.800 . 1.900 1.730 1.730 1.730 . 0 0 "[ ]" 2
12 1 4 G O6 1 10 C H41 1.700 . 1.800 1.832 1.832 1.832 0.032 1 0 "[ ]" 2
13 1 4 G H21 1 10 C N3 3.000 2.900 3.100 2.886 2.886 2.886 0.014 1 0 "[ ]" 2
14 1 4 G H21 1 10 C O2 2.000 . 2.100 2.091 2.091 2.091 . 0 0 "[ ]" 2
15 1 4 G H1 1 10 C N3 1.900 . 2.000 1.888 1.888 1.888 . 0 0 "[ ]" 2
16 1 5 C H41 1 9 G O6 1.700 . 1.800 1.836 1.836 1.836 0.036 1 0 "[ ]" 2
17 1 5 C N3 1 9 G H21 3.000 2.900 3.100 2.887 2.887 2.887 0.013 1 0 "[ ]" 2
18 1 5 C O2 1 9 G H21 2.000 . 2.100 2.113 2.113 2.113 0.013 1 0 "[ ]" 2
19 1 5 C N3 1 9 G H1 1.900 . 2.000 1.786 1.786 1.786 0.014 1 0 "[ ]" 2
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