NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
374919 |
1esh   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1esh
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 164
_Distance_constraint_stats_list.Viol_count 23
_Distance_constraint_stats_list.Viol_total 1.837
_Distance_constraint_stats_list.Viol_max 0.299
_Distance_constraint_stats_list.Viol_rms 0.0379
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0112
_Distance_constraint_stats_list.Viol_average_violations_only 0.0799
_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 0.010 0.010 1 0 "[ ]"
1 2 G 0.000 0.000 . 0 "[ ]"
1 3 U 0.123 0.072 1 0 "[ ]"
1 4 G 0.099 0.072 1 0 "[ ]"
1 5 C 0.221 0.101 1 0 "[ ]"
1 6 A 0.383 0.136 1 0 "[ ]"
1 7 U 0.468 0.154 1 0 "[ ]"
1 8 A 1.155 0.299 1 0 "[ ]"
1 9 G 0.243 0.098 1 0 "[ ]"
1 10 C 0.107 0.078 1 0 "[ ]"
1 11 A 0.108 0.078 1 0 "[ ]"
1 12 C 0.000 0.000 . 0 "[ ]"
1 13 C 0.000 0.000 . 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 3.198 3.198 3.198 . 0 0 "[ ]" 1
2 1 3 U H3 1 4 G H1 1.800 . 5.000 5.021 5.021 5.021 0.021 1 0 "[ ]" 1
3 1 4 G H1 1 9 G H1 1.800 . 5.000 3.346 3.346 3.346 . 0 0 "[ ]" 1
4 1 2 G H1 1 12 C H41 1.800 . 5.000 2.324 2.324 2.324 . 0 0 "[ ]" 1
5 1 2 G H1 1 12 C H42 1.800 . 5.000 3.838 3.838 3.838 . 0 0 "[ ]" 1
6 1 3 U H3 1 11 A H2 . 2.800 3.000 2.770 2.770 2.770 0.030 1 0 "[ ]" 1
7 1 4 G H1 1 10 C H41 1.800 . 5.000 2.353 2.353 2.353 . 0 0 "[ ]" 1
8 1 4 G H1 1 10 C H42 1.800 . 5.000 3.852 3.852 3.852 . 0 0 "[ ]" 1
9 1 5 C H41 1 9 G H1 1.800 . 5.000 2.650 2.650 2.650 . 0 0 "[ ]" 1
10 1 5 C H42 1 9 G H1 1.800 . 5.000 3.963 3.963 3.963 . 0 0 "[ ]" 1
11 1 6 A H1' 1 9 G H1 1.800 . 5.000 4.712 4.712 4.712 . 0 0 "[ ]" 1
12 1 8 A H2 1 9 G H1 1.800 . 5.000 3.084 3.084 3.084 . 0 0 "[ ]" 1
13 1 1 G H1' 1 1 G H2' 1.800 . 3.200 2.862 2.862 2.862 . 0 0 "[ ]" 1
14 1 1 G H1' 1 1 G H8 2.500 2.500 5.000 3.686 3.686 3.686 . 0 0 "[ ]" 1
15 1 1 G H2' 1 1 G H8 2.000 . 4.000 4.010 4.010 4.010 0.010 1 0 "[ ]" 1
16 1 1 G H3' 1 1 G H8 2.500 2.500 5.000 3.722 3.722 3.722 . 0 0 "[ ]" 1
17 1 1 G H8 1 2 G H8 3.000 3.000 7.000 6.186 6.186 6.186 . 0 0 "[ ]" 1
18 1 1 G H4' 1 1 G H8 2.500 2.500 5.000 4.512 4.512 4.512 . 0 0 "[ ]" 1
19 1 2 G H1' 1 2 G H2' 1.800 . 3.200 2.768 2.768 2.768 . 0 0 "[ ]" 1
20 1 2 G H1' 1 3 U H5 3.000 3.000 7.000 6.196 6.196 6.196 . 0 0 "[ ]" 1
21 1 1 G H1' 1 2 G H8 2.500 2.500 5.000 4.897 4.897 4.897 . 0 0 "[ ]" 1
22 1 2 G H1' 1 2 G H8 2.500 2.500 5.000 3.832 3.832 3.832 . 0 0 "[ ]" 1
23 1 1 G H2' 1 2 G H8 1.800 . 3.200 2.337 2.337 2.337 . 0 0 "[ ]" 1
24 1 1 G H3' 1 2 G H8 3.000 3.000 7.000 3.926 3.926 3.926 . 0 0 "[ ]" 1
25 1 2 G H3' 1 2 G H8 2.000 . 4.000 2.728 2.728 2.728 . 0 0 "[ ]" 1
26 1 2 G H8 1 3 U H6 3.000 3.000 7.000 4.711 4.711 4.711 . 0 0 "[ ]" 1
27 1 2 G H8 1 3 U H5 3.000 3.000 7.000 4.262 4.262 4.262 . 0 0 "[ ]" 1
28 1 2 G H4' 1 2 G H8 3.000 3.000 7.000 4.274 4.274 4.274 . 0 0 "[ ]" 1
29 1 3 U H1' 1 3 U H2' 1.800 . 3.200 2.795 2.795 2.795 . 0 0 "[ ]" 1
30 1 2 G H1' 1 3 U H6 2.500 2.500 5.000 4.999 4.999 4.999 . 0 0 "[ ]" 1
31 1 3 U H1' 1 3 U H6 2.500 2.500 5.000 3.616 3.616 3.616 . 0 0 "[ ]" 1
32 1 2 G H2' 1 3 U H6 1.800 . 3.200 2.331 2.331 2.331 . 0 0 "[ ]" 1
33 1 3 U H2' 1 3 U H6 2.000 . 4.000 3.669 3.669 3.669 . 0 0 "[ ]" 1
34 1 3 U H5 1 3 U H6 1.800 . 3.200 2.431 2.431 2.431 . 0 0 "[ ]" 1
35 1 3 U H6 1 4 G H8 3.000 3.000 7.000 5.129 5.129 5.129 . 0 0 "[ ]" 1
36 1 3 U H3' 1 3 U H6 2.000 . 4.000 2.756 2.756 2.756 . 0 0 "[ ]" 1
37 1 4 G H1' 1 4 G H2' 1.800 . 3.200 2.776 2.776 2.776 . 0 0 "[ ]" 1
38 1 4 G H1' 1 4 G H8 2.500 2.500 5.000 3.816 3.816 3.816 . 0 0 "[ ]" 1
39 1 3 U H1' 1 4 G H8 2.500 2.500 5.000 5.072 5.072 5.072 0.072 1 0 "[ ]" 1
40 1 3 U H2' 1 4 G H8 1.800 . 3.200 2.288 2.288 2.288 . 0 0 "[ ]" 1
41 1 3 U H3' 1 4 G H8 2.500 2.500 5.000 3.328 3.328 3.328 . 0 0 "[ ]" 1
42 1 4 G H2' 1 4 G H8 2.500 2.500 5.000 3.820 3.820 3.820 . 0 0 "[ ]" 1
43 1 4 G H3' 1 4 G H8 2.000 . 4.000 2.865 2.865 2.865 . 0 0 "[ ]" 1
44 1 4 G H8 1 5 C H6 3.000 3.000 7.000 3.455 3.455 3.455 . 0 0 "[ ]" 1
45 1 5 C H1' 1 5 C H2' 1.800 . 3.200 2.891 2.891 2.891 . 0 0 "[ ]" 1
46 1 4 G H2' 1 5 C H1' 3.000 3.000 7.000 3.385 3.385 3.385 . 0 0 "[ ]" 1
47 1 5 C H1' 1 5 C H5 3.000 3.000 7.000 5.243 5.243 5.243 . 0 0 "[ ]" 1
48 1 4 G H2' 1 5 C H5 2.500 2.500 5.000 4.427 4.427 4.427 . 0 0 "[ ]" 1
49 1 4 G H3' 1 5 C H5 2.500 2.500 5.000 3.660 3.660 3.660 . 0 0 "[ ]" 1
50 1 5 C H5 1 5 C H6 1.800 . 3.200 2.439 2.439 2.439 . 0 0 "[ ]" 1
51 1 4 G H2' 1 5 C H6 1.800 . 3.200 2.330 2.330 2.330 . 0 0 "[ ]" 1
52 1 5 C H2' 1 5 C H6 2.000 . 4.000 3.900 3.900 3.900 . 0 0 "[ ]" 1
53 1 4 G H1' 1 5 C H6 2.500 2.500 5.000 4.595 4.595 4.595 . 0 0 "[ ]" 1
54 1 4 G H3' 1 5 C H6 2.500 2.500 5.000 2.494 2.494 2.494 0.006 1 0 "[ ]" 1
55 1 5 C H3' 1 5 C H6 2.000 . 4.000 3.708 3.708 3.708 . 0 0 "[ ]" 1
56 1 5 C H1' 1 5 C H6 2.500 2.500 5.000 3.472 3.472 3.472 . 0 0 "[ ]" 1
57 1 5 C H6 1 6 A H8 3.000 3.000 7.000 2.995 2.995 2.995 0.005 1 0 "[ ]" 1
58 1 5 C H4' 1 5 C H6 3.000 3.000 7.000 4.292 4.292 4.292 . 0 0 "[ ]" 1
59 1 5 C H5' 1 5 C H6 3.000 3.000 7.000 4.317 4.317 4.317 . 0 0 "[ ]" 1
60 1 5 C H5' 1 6 A H1' 3.000 3.000 7.000 7.095 7.095 7.095 0.095 1 0 "[ ]" 1
61 1 6 A H1' 1 6 A H2' 1.800 . 3.200 3.049 3.049 3.049 . 0 0 "[ ]" 1
62 1 6 A H1' 1 6 A H5' 3.000 3.000 7.000 5.039 5.039 5.039 . 0 0 "[ ]" 1
63 1 6 A H1' 1 7 U H4' 3.000 3.000 7.000 5.671 5.671 5.671 . 0 0 "[ ]" 1
64 1 6 A H1' 1 7 U H2' 3.000 3.000 7.000 6.641 6.641 6.641 . 0 0 "[ ]" 1
65 1 5 C H2' 1 6 A H8 2.500 2.500 5.000 3.728 3.728 3.728 . 0 0 "[ ]" 1
66 1 6 A H2' 1 6 A H8 2.500 2.500 5.000 3.619 3.619 3.619 . 0 0 "[ ]" 1
67 1 6 A H1' 1 6 A H8 2.500 2.500 5.000 3.683 3.683 3.683 . 0 0 "[ ]" 1
68 1 5 C H1' 1 6 A H8 2.500 2.500 5.000 5.101 5.101 5.101 0.101 1 0 "[ ]" 1
69 1 5 C H4' 1 6 A H8 3.000 3.000 7.000 4.709 4.709 4.709 . 0 0 "[ ]" 1
70 1 5 C H3' 1 6 A H8 2.000 . 4.000 2.297 2.297 2.297 . 0 0 "[ ]" 1
71 1 6 A H3' 1 6 A H8 2.500 2.500 5.000 5.136 5.136 5.136 0.136 1 0 "[ ]" 1
72 1 6 A H4' 1 6 A H8 2.500 2.500 5.000 4.395 4.395 4.395 . 0 0 "[ ]" 1
73 1 6 A H5' 1 6 A H8 3.000 3.000 7.000 4.743 4.743 4.743 . 0 0 "[ ]" 1
74 1 5 C H5' 1 6 A H8 3.000 3.000 7.000 4.475 4.475 4.475 . 0 0 "[ ]" 1
75 1 6 A H1' 1 6 A H2 3.000 3.000 7.000 4.827 4.827 4.827 . 0 0 "[ ]" 1
76 1 6 A H2 1 6 A H2' 3.000 3.000 7.000 5.391 5.391 5.391 . 0 0 "[ ]" 1
77 1 7 U H1' 1 7 U H2' 1.800 . 3.200 3.048 3.048 3.048 . 0 0 "[ ]" 1
78 1 7 U H1' 1 7 U H3' 2.500 2.500 5.000 3.895 3.895 3.895 . 0 0 "[ ]" 1
79 1 7 U H1' 1 7 U H4' 2.500 2.500 5.000 3.283 3.283 3.283 . 0 0 "[ ]" 1
80 1 7 U H5 1 7 U H6 1.800 . 3.200 2.430 2.430 2.430 . 0 0 "[ ]" 1
81 1 7 U H2' 1 7 U H6 1.800 . 3.200 2.419 2.419 2.419 . 0 0 "[ ]" 1
82 1 7 U H1' 1 7 U H6 2.500 2.500 5.000 3.705 3.705 3.705 . 0 0 "[ ]" 1
83 1 6 A H1' 1 7 U H6 2.500 2.500 5.000 4.540 4.540 4.540 . 0 0 "[ ]" 1
84 1 6 A H1' 1 7 U H5 2.500 2.500 5.000 4.902 4.902 4.902 . 0 0 "[ ]" 1
85 1 6 A H4' 1 7 U H5 2.500 2.500 5.000 5.046 5.046 5.046 0.046 1 0 "[ ]" 1
86 1 7 U H2' 1 7 U H5 2.500 2.500 5.000 4.382 4.382 4.382 . 0 0 "[ ]" 1
87 1 7 U H3' 1 7 U H6 2.000 . 4.000 4.052 4.052 4.052 0.052 1 0 "[ ]" 1
88 1 6 A H2' 1 7 U H6 3.000 3.000 7.000 4.635 4.635 4.635 . 0 0 "[ ]" 1
89 1 6 A H3' 1 7 U H6 3.000 3.000 7.000 3.368 3.368 3.368 . 0 0 "[ ]" 1
90 1 6 A H4' 1 7 U H6 3.000 3.000 7.000 4.751 4.751 4.751 . 0 0 "[ ]" 1
91 1 7 U H4' 1 7 U H6 2.500 2.500 5.000 4.277 4.277 4.277 . 0 0 "[ ]" 1
92 1 7 U H5' 1 7 U H6 3.000 3.000 7.000 3.654 3.654 3.654 . 0 0 "[ ]" 1
93 1 8 A H1' 1 8 A H2' 1.800 . 3.200 3.045 3.045 3.045 . 0 0 "[ ]" 1
94 1 7 U H4' 1 8 A H1' 3.000 3.000 7.000 4.340 4.340 4.340 . 0 0 "[ ]" 1
95 1 7 U H1' 1 8 A H8 3.000 3.000 7.000 3.426 3.426 3.426 . 0 0 "[ ]" 1
96 1 7 U H2' 1 8 A H8 3.000 3.000 7.000 6.395 6.395 6.395 . 0 0 "[ ]" 1
97 1 8 A H1' 1 8 A H8 2.000 . 4.000 3.204 3.204 3.204 . 0 0 "[ ]" 1
98 1 8 A H2' 1 8 A H8 2.000 . 4.000 2.917 2.917 2.917 . 0 0 "[ ]" 1
99 1 8 A H3' 1 8 A H8 2.500 2.500 5.000 5.055 5.055 5.055 0.055 1 0 "[ ]" 1
100 1 7 U H4' 1 8 A H8 2.500 2.500 5.000 5.127 5.127 5.127 0.127 1 0 "[ ]" 1
101 1 8 A H8 1 9 G H1' 3.000 3.000 7.000 7.098 7.098 7.098 0.098 1 0 "[ ]" 1
102 1 8 A H4' 1 8 A H8 3.000 3.000 7.000 5.713 5.713 5.713 . 0 0 "[ ]" 1
103 1 8 A H5' 1 8 A H8 3.000 3.000 7.000 5.989 5.989 5.989 . 0 0 "[ ]" 1
104 1 6 A H1' 1 8 A H2 3.000 3.000 7.000 3.866 3.866 3.866 . 0 0 "[ ]" 1
105 1 8 A H1' 1 8 A H2 2.500 2.500 5.000 5.299 5.299 5.299 0.299 1 0 "[ ]" 1
106 1 8 A H2 1 8 A H3' 3.000 3.000 7.000 7.204 7.204 7.204 0.204 1 0 "[ ]" 1
107 1 5 C H2' 1 8 A H2 2.500 2.500 5.000 4.155 4.155 4.155 . 0 0 "[ ]" 1
108 1 5 C H1' 1 8 A H2 2.500 2.500 5.000 5.014 5.014 5.014 0.014 1 0 "[ ]" 1
109 1 7 U H1' 1 8 A H2 2.500 2.500 5.000 5.089 5.089 5.089 0.089 1 0 "[ ]" 1
110 1 7 U H4' 1 8 A H2 2.500 2.500 5.000 2.858 2.858 2.858 . 0 0 "[ ]" 1
111 1 7 U H5' 1 8 A H2 2.500 2.500 5.000 2.346 2.346 2.346 0.154 1 0 "[ ]" 1
112 1 6 A H2' 1 8 A H2 3.000 3.000 7.000 6.623 6.623 6.623 . 0 0 "[ ]" 1
113 1 9 G H1' 1 9 G H2' 1.800 . 3.200 3.053 3.053 3.053 . 0 0 "[ ]" 1
114 1 8 A H2' 1 9 G H1' 3.000 3.000 7.000 6.428 6.428 6.428 . 0 0 "[ ]" 1
115 1 9 G H1' 1 9 G H8 2.500 2.500 5.000 3.913 3.913 3.913 . 0 0 "[ ]" 1
116 1 9 G H2' 1 9 G H8 1.800 . 3.200 2.425 2.425 2.425 . 0 0 "[ ]" 1
117 1 9 G H3' 1 9 G H8 2.500 2.500 5.000 4.490 4.490 4.490 . 0 0 "[ ]" 1
118 1 9 G H4' 1 9 G H8 3.000 3.000 7.000 4.863 4.863 4.863 . 0 0 "[ ]" 1
119 1 9 G H8 1 10 C H5 3.000 3.000 7.000 4.974 4.974 4.974 . 0 0 "[ ]" 1
120 1 9 G H8 1 10 C H6 3.000 3.000 7.000 6.417 6.417 6.417 . 0 0 "[ ]" 1
121 1 8 A H5' 1 9 G H8 3.000 3.000 7.000 7.055 7.055 7.055 0.055 1 0 "[ ]" 1
122 1 8 A H5'' 1 9 G H8 3.000 3.000 7.000 7.061 7.061 7.061 0.061 1 0 "[ ]" 1
123 1 9 G H5' 1 9 G H8 3.000 3.000 7.000 4.302 4.302 4.302 . 0 0 "[ ]" 1
124 1 10 C H1' 1 10 C H2' 1.800 . 3.200 2.775 2.775 2.775 . 0 0 "[ ]" 1
125 1 10 C H1' 1 10 C H5 3.000 3.000 7.000 5.413 5.413 5.413 . 0 0 "[ ]" 1
126 1 9 G H2' 1 10 C H5 3.000 3.000 7.000 3.628 3.628 3.628 . 0 0 "[ ]" 1
127 1 10 C H5 1 11 A H2' 3.000 3.000 7.000 7.078 7.078 7.078 0.078 1 0 "[ ]" 1
128 1 10 C H5 1 10 C H6 1.800 . 3.200 2.437 2.437 2.437 . 0 0 "[ ]" 1
129 1 9 G H1' 1 10 C H6 1.800 . 3.200 3.229 3.229 3.229 0.029 1 0 "[ ]" 1
130 1 9 G H2' 1 10 C H6 3.000 3.000 7.000 4.729 4.729 4.729 . 0 0 "[ ]" 1
131 1 9 G H4' 1 10 C H6 3.000 3.000 7.000 5.488 5.488 5.488 . 0 0 "[ ]" 1
132 1 10 C H1' 1 10 C H6 2.500 2.500 5.000 3.677 3.677 3.677 . 0 0 "[ ]" 1
133 1 10 C H2' 1 10 C H6 2.500 2.500 5.000 3.506 3.506 3.506 . 0 0 "[ ]" 1
134 1 11 A H1' 1 11 A H2' 1.800 . 3.200 2.821 2.821 2.821 . 0 0 "[ ]" 1
135 1 11 A H1' 1 12 C H5 3.000 3.000 7.000 5.382 5.382 5.382 . 0 0 "[ ]" 1
136 1 11 A H1' 1 11 A H8 2.500 2.500 5.000 3.795 3.795 3.795 . 0 0 "[ ]" 1
137 1 11 A H2' 1 11 A H8 2.500 2.500 5.000 3.826 3.826 3.826 . 0 0 "[ ]" 1
138 1 11 A H3' 1 11 A H8 2.500 2.500 5.000 3.235 3.235 3.235 . 0 0 "[ ]" 1
139 1 11 A H4' 1 11 A H8 3.000 3.000 7.000 4.515 4.515 4.515 . 0 0 "[ ]" 1
140 1 10 C H1' 1 11 A H8 2.500 2.500 5.000 4.727 4.727 4.727 . 0 0 "[ ]" 1
141 1 10 C H2' 1 11 A H8 1.800 . 3.200 2.339 2.339 2.339 . 0 0 "[ ]" 1
142 1 10 C H6 1 11 A H8 3.000 3.000 7.000 3.456 3.456 3.456 . 0 0 "[ ]" 1
143 1 4 G H1' 1 11 A H2 2.500 2.500 5.000 4.291 4.291 4.291 . 0 0 "[ ]" 1
144 1 11 A H2 1 12 C H1' 2.500 2.500 5.000 4.440 4.440 4.440 . 0 0 "[ ]" 1
145 1 11 A H1' 1 11 A H2 3.000 3.000 7.000 4.648 4.648 4.648 . 0 0 "[ ]" 1
146 1 12 C H1' 1 12 C H2' 1.800 . 3.200 2.788 2.788 2.788 . 0 0 "[ ]" 1
147 1 12 C H5 1 12 C H6 1.800 . 3.200 2.439 2.439 2.439 . 0 0 "[ ]" 1
148 1 11 A H8 1 12 C H6 3.000 3.000 7.000 5.847 5.847 5.847 . 0 0 "[ ]" 1
149 1 11 A H1' 1 12 C H6 2.500 2.500 5.000 4.971 4.971 4.971 . 0 0 "[ ]" 1
150 1 11 A H2' 1 12 C H6 1.800 . 3.200 2.342 2.342 2.342 . 0 0 "[ ]" 1
151 1 12 C H1' 1 12 C H6 2.500 2.500 5.000 3.642 3.642 3.642 . 0 0 "[ ]" 1
152 1 12 C H2' 1 12 C H6 2.500 2.500 5.000 3.599 3.599 3.599 . 0 0 "[ ]" 1
153 1 12 C H3' 1 12 C H6 2.000 . 4.000 2.549 2.549 2.549 . 0 0 "[ ]" 1
154 1 12 C H4' 1 12 C H6 3.000 3.000 7.000 3.956 3.956 3.956 . 0 0 "[ ]" 1
155 1 13 C H5 1 13 C H6 1.800 . 3.200 2.441 2.441 2.441 . 0 0 "[ ]" 1
156 1 12 C H6 1 13 C H6 3.000 3.000 7.000 4.234 4.234 4.234 . 0 0 "[ ]" 1
157 1 13 C H1' 1 13 C H2' 1.800 . 3.200 2.869 2.869 2.869 . 0 0 "[ ]" 1
158 1 12 C H2' 1 13 C H6 1.800 . 3.200 2.344 2.344 2.344 . 0 0 "[ ]" 1
159 1 12 C H1' 1 13 C H6 2.500 2.500 5.000 4.942 4.942 4.942 . 0 0 "[ ]" 1
160 1 13 C H1' 1 13 C H6 2.500 2.500 5.000 3.615 3.615 3.615 . 0 0 "[ ]" 1
161 1 13 C H2' 1 13 C H6 2.000 . 4.000 3.576 3.576 3.576 . 0 0 "[ ]" 1
162 1 13 C H3' 1 13 C H6 2.000 . 4.000 2.930 2.930 2.930 . 0 0 "[ ]" 1
163 1 12 C H3' 1 13 C H6 2.500 2.500 5.000 3.002 3.002 3.002 . 0 0 "[ ]" 1
164 1 13 C H4' 1 13 C H6 3.000 3.000 7.000 4.208 4.208 4.208 . 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 7
_Distance_constraint_stats_list.Viol_total 0.175
_Distance_constraint_stats_list.Viol_max 0.041
_Distance_constraint_stats_list.Viol_rms 0.0148
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0092
_Distance_constraint_stats_list.Viol_average_violations_only 0.0250
_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 G 0.041 0.030 1 0 "[ ]"
1 3 U 0.026 0.026 1 0 "[ ]"
1 4 G 0.108 0.041 1 0 "[ ]"
1 5 C 0.000 0.000 . 0 "[ ]"
1 9 G 0.000 0.000 . 0 "[ ]"
1 10 C 0.108 0.041 1 0 "[ ]"
1 11 A 0.026 0.026 1 0 "[ ]"
1 12 C 0.041 0.030 1 0 "[ ]"
1 13 C 0.000 0.000 . 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 1.794 1.794 1.794 . 0 0 "[ ]" 2
2 1 1 G H21 1 13 C N3 3.000 2.900 3.100 2.969 2.969 2.969 . 0 0 "[ ]" 2
3 1 1 G H21 1 13 C O2 2.000 . 2.100 1.932 1.932 1.932 . 0 0 "[ ]" 2
4 1 1 G H1 1 13 C N3 1.900 . 2.000 1.899 1.899 1.899 . 0 0 "[ ]" 2
5 1 2 G O6 1 12 C H41 1.700 . 1.800 1.704 1.704 1.704 . 0 0 "[ ]" 2
6 1 2 G H21 1 12 C N3 3.000 2.900 3.100 2.889 2.889 2.889 0.011 1 0 "[ ]" 2
7 1 2 G H21 1 12 C O2 2.000 . 2.100 2.130 2.130 2.130 0.030 1 0 "[ ]" 2
8 1 2 G H1 1 12 C N3 1.900 . 2.000 1.821 1.821 1.821 . 0 0 "[ ]" 2
9 1 3 U O2 1 11 A H2 3.200 3.100 3.300 3.203 3.203 3.203 . 0 0 "[ ]" 2
10 1 3 U H3 1 11 A N1 1.900 . 2.000 1.858 1.858 1.858 . 0 0 "[ ]" 2
11 1 3 U O4 1 11 A H61 1.800 . 1.900 1.926 1.926 1.926 0.026 1 0 "[ ]" 2
12 1 4 G O6 1 10 C H41 1.700 . 1.800 1.804 1.804 1.804 0.004 1 0 "[ ]" 2
13 1 4 G H21 1 10 C N3 3.000 2.900 3.100 2.859 2.859 2.859 0.041 1 0 "[ ]" 2
14 1 4 G H21 1 10 C O2 2.000 . 2.100 2.137 2.137 2.137 0.037 1 0 "[ ]" 2
15 1 4 G H1 1 10 C N3 1.900 . 2.000 1.774 1.774 1.774 0.026 1 0 "[ ]" 2
16 1 5 C H41 1 9 G O6 1.700 . 1.800 1.776 1.776 1.776 . 0 0 "[ ]" 2
17 1 5 C N3 1 9 G H21 3.000 2.900 3.100 3.006 3.006 3.006 . 0 0 "[ ]" 2
18 1 5 C O2 1 9 G H21 2.000 . 2.100 2.004 2.004 2.004 . 0 0 "[ ]" 2
19 1 5 C N3 1 9 G H1 1.900 . 2.000 1.865 1.865 1.865 . 0 0 "[ ]" 2
stop_
save_
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