NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
469853 |
1ajl   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1ajl
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 188
_Distance_constraint_stats_list.Viol_count 36
_Distance_constraint_stats_list.Viol_total 3.137
_Distance_constraint_stats_list.Viol_max 0.488
_Distance_constraint_stats_list.Viol_rms 0.0515
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0167
_Distance_constraint_stats_list.Viol_average_violations_only 0.0871
_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 0.102 0.079 1 0 "[ ]"
1 2 G 0.027 0.013 1 0 "[ ]"
1 3 U 0.020 0.016 1 0 "[ ]"
1 4 A 0.361 0.155 1 0 "[ ]"
1 5 A 0.384 0.104 1 0 "[ ]"
1 6 U 0.174 0.104 1 0 "[ ]"
1 7 A 0.000 0.000 . 0 "[ ]"
1 8 A 0.405 0.162 1 0 "[ ]"
1 9 G 0.299 0.198 1 0 "[ ]"
1 10 C 0.045 0.045 1 0 "[ ]"
1 11 U 0.286 0.112 1 0 "[ ]"
1 12 C 0.055 0.035 1 0 "[ ]"
2 1 G 0.095 0.091 1 0 "[ ]"
2 2 A 0.782 0.488 1 0 "[ ]"
2 3 G 0.327 0.199 1 0 "[ ]"
2 4 U 0.086 0.046 1 0 "[ ]"
2 5 A 0.410 0.156 1 0 "[ ]"
2 6 C 0.299 0.132 1 0 "[ ]"
2 7 C 0.030 0.030 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 2 G O6 3.000 3.000 6.500 3.644 3.644 3.644 . 0 0 "[ ]" 1
2 1 1 G H22 1 2 G H22 3.000 3.000 6.500 6.513 6.513 6.513 0.013 1 0 "[ ]" 1
3 1 1 G H1 2 6 C H41 3.000 3.000 6.500 4.149 4.149 4.149 . 0 0 "[ ]" 1
4 1 2 G H1 2 7 C H41 3.000 3.000 6.500 5.132 5.132 5.132 . 0 0 "[ ]" 1
5 1 11 U H3 2 3 G H22 3.000 3.000 6.500 3.334 3.334 3.334 . 0 0 "[ ]" 1
6 1 10 C H41 2 2 A H61 3.000 3.000 6.500 4.133 4.133 4.133 . 0 0 "[ ]" 1
7 1 12 C H41 2 2 A H61 3.000 3.000 6.500 3.147 3.147 3.147 . 0 0 "[ ]" 1
8 2 6 C H42 2 7 C H42 3.000 3.000 6.500 3.240 3.240 3.240 . 0 0 "[ ]" 1
9 2 1 G H21 2 2 A H2 3.000 3.000 6.500 3.884 3.884 3.884 . 0 0 "[ ]" 1
10 2 1 G H1 2 2 A H2 3.000 3.000 6.500 4.735 4.735 4.735 . 0 0 "[ ]" 1
11 2 1 G H1 2 2 A H61 3.000 3.000 6.500 2.996 2.996 2.996 0.004 1 0 "[ ]" 1
12 2 2 A H61 2 3 G H1 3.000 3.000 6.500 3.043 3.043 3.043 . 0 0 "[ ]" 1
13 1 10 C H41 1 11 U H3 3.000 3.000 6.500 5.516 5.516 5.516 . 0 0 "[ ]" 1
14 2 6 C H41 2 6 C H5 1.800 . 5.000 3.701 3.701 3.701 . 0 0 "[ ]" 1
15 2 6 C H42 2 6 C H5 1.800 . 5.000 2.458 2.458 2.458 . 0 0 "[ ]" 1
16 1 2 G H1 2 6 C H41 1.800 . 5.000 2.683 2.683 2.683 . 0 0 "[ ]" 1
17 1 2 G H1 2 6 C H42 1.800 . 5.000 4.030 4.030 4.030 . 0 0 "[ ]" 1
18 1 10 C H41 1 10 C H5 1.800 . 5.000 3.703 3.703 3.703 . 0 0 "[ ]" 1
19 1 10 C H42 1 10 C H5 1.800 . 5.000 2.462 2.462 2.462 . 0 0 "[ ]" 1
20 1 10 C H41 2 3 G H1 1.800 . 5.000 2.666 2.666 2.666 . 0 0 "[ ]" 1
21 1 10 C H42 2 3 G H1 1.800 . 5.000 3.878 3.878 3.878 . 0 0 "[ ]" 1
22 1 12 C H41 1 12 C H5 1.800 . 5.000 3.705 3.705 3.705 . 0 0 "[ ]" 1
23 1 12 C H42 1 12 C H5 1.800 . 5.000 2.460 2.460 2.460 . 0 0 "[ ]" 1
24 2 7 C H41 2 7 C H5 1.800 . 5.000 3.714 3.714 3.714 . 0 0 "[ ]" 1
25 2 7 C H42 2 7 C H5 1.800 . 5.000 2.475 2.475 2.475 . 0 0 "[ ]" 1
26 1 1 G H1 2 7 C H41 1.800 . 5.000 2.709 2.709 2.709 . 0 0 "[ ]" 1
27 1 1 G H1 2 7 C H42 1.800 . 5.000 4.131 4.131 4.131 . 0 0 "[ ]" 1
28 1 11 U H3 1 12 C H41 1.800 . 5.000 4.213 4.213 4.213 . 0 0 "[ ]" 1
29 1 11 U H3 1 12 C H42 1.800 . 5.000 5.021 5.021 5.021 0.021 1 0 "[ ]" 1
30 1 1 G H1 1 1 G H21 1.800 . 5.000 2.211 2.211 2.211 . 0 0 "[ ]" 1
31 1 1 G H1 1 1 G H22 1.800 . 5.000 3.467 3.467 3.467 . 0 0 "[ ]" 1
32 2 1 G H1 2 1 G H21 1.800 . 5.000 2.210 2.210 2.210 . 0 0 "[ ]" 1
33 2 1 G H1 2 1 G H22 1.800 . 5.000 3.468 3.468 3.468 . 0 0 "[ ]" 1
34 1 12 C H41 2 1 G H1 1.800 . 5.000 2.699 2.699 2.699 . 0 0 "[ ]" 1
35 1 12 C H42 2 1 G H1 1.800 . 5.000 4.136 4.136 4.136 . 0 0 "[ ]" 1
36 1 11 U H3 2 2 A H61 1.800 . 5.000 2.153 2.153 2.153 . 0 0 "[ ]" 1
37 1 11 U H3 2 2 A H62 1.800 . 5.000 3.692 3.692 3.692 . 0 0 "[ ]" 1
38 1 6 U H4' 1 7 A H8 2.000 . 4.000 2.368 2.368 2.368 . 0 0 "[ ]" 1
39 1 6 U H2' 1 6 U H6 1.800 . 3.000 2.576 2.576 2.576 . 0 0 "[ ]" 1
40 1 2 G H2' 1 3 U H6 1.800 . 3.000 2.349 2.349 2.349 . 0 0 "[ ]" 1
41 1 8 A H2' 1 9 G H8 1.800 . 3.000 2.362 2.362 2.362 . 0 0 "[ ]" 1
42 1 8 A H2' 1 8 A H8 1.800 . 3.000 3.141 3.141 3.141 0.141 1 0 "[ ]" 1
43 1 10 C H2' 1 11 U H6 1.800 . 3.000 2.314 2.314 2.314 . 0 0 "[ ]" 1
44 1 11 U H2' 1 11 U H6 1.800 . 3.000 3.112 3.112 3.112 0.112 1 0 "[ ]" 1
45 1 3 U H2' 1 4 A H8 1.800 . 3.000 3.016 3.016 3.016 0.016 1 0 "[ ]" 1
46 1 4 A H2' 1 4 A H8 2.000 . 4.000 4.155 4.155 4.155 0.155 1 0 "[ ]" 1
47 1 9 G H2' 1 10 C H6 1.800 . 3.000 2.258 2.258 2.258 . 0 0 "[ ]" 1
48 1 11 U H2' 1 12 C H6 1.800 . 3.000 2.077 2.077 2.077 . 0 0 "[ ]" 1
49 2 6 C H2' 2 7 C H6 1.800 . 3.000 2.331 2.331 2.331 . 0 0 "[ ]" 1
50 2 3 G H2' 2 4 U H6 2.000 . 4.000 1.976 1.976 1.976 . 0 0 "[ ]" 1
51 1 7 A H2' 1 7 A H8 2.000 . 4.000 2.649 2.649 2.649 . 0 0 "[ ]" 1
52 1 7 A H2' 1 8 A H8 1.800 . 3.000 2.969 2.969 2.969 . 0 0 "[ ]" 1
53 1 1 G H2' 1 2 G H8 1.800 . 3.000 2.269 2.269 2.269 . 0 0 "[ ]" 1
54 1 1 G H2' 1 1 G H8 1.800 . 3.000 3.079 3.079 3.079 0.079 1 0 "[ ]" 1
55 2 3 G H3' 2 3 G H8 1.800 . 3.000 2.665 2.665 2.665 . 0 0 "[ ]" 1
56 2 2 A H2' 2 3 G H8 2.000 . 4.000 1.943 1.943 1.943 0.057 1 0 "[ ]" 1
57 2 5 A H2' 2 5 A H8 2.000 . 4.000 4.096 4.096 4.096 0.096 1 0 "[ ]" 1
58 2 5 A H3' 2 5 A H8 1.800 . 3.000 3.156 3.156 3.156 0.156 1 0 "[ ]" 1
59 1 4 A H2' 1 5 A H8 1.800 . 3.000 2.945 2.945 2.945 . 0 0 "[ ]" 1
60 1 5 A H2' 1 5 A H8 1.800 . 3.000 3.084 3.084 3.084 0.084 1 0 "[ ]" 1
61 1 5 A H2' 1 6 U H6 2.000 . 4.000 2.230 2.230 2.230 . 0 0 "[ ]" 1
62 1 9 G H2' 1 9 G H8 2.000 . 4.000 4.198 4.198 4.198 0.198 1 0 "[ ]" 1
63 2 5 A H2' 2 6 C H6 2.000 . 4.000 2.203 2.203 2.203 . 0 0 "[ ]" 1
64 2 4 U H2' 2 5 A H8 2.000 . 4.000 2.935 2.935 2.935 . 0 0 "[ ]" 1
65 1 8 A H3' 1 8 A H8 2.000 . 4.000 4.162 4.162 4.162 0.162 1 0 "[ ]" 1
66 1 2 G H2' 1 2 G H8 2.000 . 4.000 3.303 3.303 3.303 . 0 0 "[ ]" 1
67 1 8 A H4' 1 8 A H8 3.000 2.500 5.000 4.658 4.658 4.658 . 0 0 "[ ]" 1
68 1 3 U H2' 1 3 U H6 2.000 . 4.000 3.662 3.662 3.662 . 0 0 "[ ]" 1
69 2 1 G H2' 2 2 A H8 1.800 . 3.000 2.060 2.060 2.060 . 0 0 "[ ]" 1
70 2 2 A H2' 2 2 A H8 1.800 . 3.000 3.488 3.488 3.488 0.488 1 0 "[ ]" 1
71 2 1 G H2' 2 1 G H8 2.000 . 4.000 4.091 4.091 4.091 0.091 1 0 "[ ]" 1
72 1 7 A H3' 1 8 A H8 3.000 2.500 5.000 4.777 4.777 4.777 . 0 0 "[ ]" 1
73 2 6 C H3' 2 6 C H6 1.800 . 3.000 2.265 2.265 2.265 . 0 0 "[ ]" 1
74 2 6 C H2' 2 6 C H6 1.800 . 3.000 3.132 3.132 3.132 0.132 1 0 "[ ]" 1
75 1 6 U H4' 1 6 U H6 3.000 2.500 5.000 4.282 4.282 4.282 . 0 0 "[ ]" 1
76 2 3 G H2' 2 3 G H8 2.000 . 4.000 3.627 3.627 3.627 . 0 0 "[ ]" 1
77 1 5 A H3' 1 5 A H8 2.000 . 4.000 4.084 4.084 4.084 0.084 1 0 "[ ]" 1
78 1 4 A H3' 1 5 A H8 3.000 2.500 5.000 2.478 2.478 2.478 0.022 1 0 "[ ]" 1
79 2 3 G H3' 2 4 U H6 1.800 . 3.000 3.025 3.025 3.025 0.025 1 0 "[ ]" 1
80 1 10 C H3' 1 11 U H6 2.000 . 4.000 3.756 3.756 3.756 . 0 0 "[ ]" 1
81 1 11 U H3' 1 11 U H6 3.000 2.500 5.000 2.392 2.392 2.392 0.108 1 0 "[ ]" 1
82 1 12 C H3' 1 12 C H6 2.000 . 4.000 2.129 2.129 2.129 . 0 0 "[ ]" 1
83 1 2 G H3' 1 3 U H6 1.800 . 3.000 2.717 2.717 2.717 . 0 0 "[ ]" 1
84 1 10 C H3' 1 10 C H6 2.000 . 4.000 2.380 2.380 2.380 . 0 0 "[ ]" 1
85 2 7 C H2' 2 7 C H6 2.000 . 4.000 3.682 3.682 3.682 . 0 0 "[ ]" 1
86 2 6 C H3' 2 7 C H6 2.000 . 4.000 2.590 2.590 2.590 . 0 0 "[ ]" 1
87 2 7 C H3' 2 7 C H6 2.000 . 4.000 2.495 2.495 2.495 . 0 0 "[ ]" 1
88 1 12 C H2' 1 12 C H6 3.000 2.500 5.000 3.485 3.485 3.485 . 0 0 "[ ]" 1
89 1 4 A H2 2 5 A H1' 2.000 . 4.000 3.026 3.026 3.026 . 0 0 "[ ]" 1
90 1 4 A H2 1 5 A H1' 2.000 . 4.000 3.778 3.778 3.778 . 0 0 "[ ]" 1
91 1 6 U H1' 1 6 U H6 2.000 . 4.000 3.713 3.713 3.713 . 0 0 "[ ]" 1
92 1 4 A H1' 2 5 A H2 1.800 . 3.000 3.007 3.007 3.007 0.007 1 0 "[ ]" 1
93 2 5 A H2 2 6 C H1' 1.800 . 3.000 3.095 3.095 3.095 0.095 1 0 "[ ]" 1
94 1 1 G H1' 1 1 G H8 3.000 2.500 5.000 3.908 3.908 3.908 . 0 0 "[ ]" 1
95 2 2 A H2 2 3 G H1' 1.800 . 3.000 3.199 3.199 3.199 0.199 1 0 "[ ]" 1
96 1 12 C H1' 2 2 A H2 2.000 . 4.000 4.035 4.035 4.035 0.035 1 0 "[ ]" 1
97 2 4 U H1' 2 4 U H6 2.000 . 4.000 3.510 3.510 3.510 . 0 0 "[ ]" 1
98 2 2 A H1' 2 2 A H8 2.000 . 4.000 3.792 3.792 3.792 . 0 0 "[ ]" 1
99 2 5 A H1' 2 5 A H8 2.000 . 4.000 3.687 3.687 3.687 . 0 0 "[ ]" 1
100 1 8 A H1' 1 8 A H8 2.000 . 4.000 3.804 3.804 3.804 . 0 0 "[ ]" 1
101 1 8 A H1' 1 9 G H8 2.000 . 4.000 3.002 3.002 3.002 . 0 0 "[ ]" 1
102 1 9 G H1' 1 9 G H8 2.000 . 4.000 3.601 3.601 3.601 . 0 0 "[ ]" 1
103 1 4 A H1' 1 4 A H8 2.000 . 4.000 3.617 3.617 3.617 . 0 0 "[ ]" 1
104 1 11 U H1' 1 11 U H6 2.000 . 4.000 3.714 3.714 3.714 . 0 0 "[ ]" 1
105 1 12 C H1' 1 12 C H6 2.000 . 4.000 3.688 3.688 3.688 . 0 0 "[ ]" 1
106 2 7 C H1' 2 7 C H6 2.000 . 4.000 3.641 3.641 3.641 . 0 0 "[ ]" 1
107 1 7 A H1' 1 7 A H8 2.000 . 4.000 3.915 3.915 3.915 . 0 0 "[ ]" 1
108 1 2 G H1' 1 2 G H8 3.000 2.500 5.000 3.901 3.901 3.901 . 0 0 "[ ]" 1
109 2 3 G H1' 2 3 G H8 3.000 2.500 5.000 3.873 3.873 3.873 . 0 0 "[ ]" 1
110 1 3 U H1' 1 3 U H6 3.000 2.500 5.000 3.651 3.651 3.651 . 0 0 "[ ]" 1
111 2 2 A H1' 2 3 G H8 3.000 2.500 5.000 4.481 4.481 4.481 . 0 0 "[ ]" 1
112 2 3 G H1' 2 4 U H6 3.000 2.500 5.000 4.406 4.406 4.406 . 0 0 "[ ]" 1
113 2 5 A H1' 2 6 C H6 3.000 2.500 5.000 4.909 4.909 4.909 . 0 0 "[ ]" 1
114 2 6 C H1' 2 6 C H6 3.000 2.500 5.000 3.699 3.699 3.699 . 0 0 "[ ]" 1
115 1 9 G H1' 1 10 C H6 3.000 2.500 5.000 4.971 4.971 4.971 . 0 0 "[ ]" 1
116 1 10 C H1' 1 11 U H6 3.000 2.500 5.000 4.906 4.906 4.906 . 0 0 "[ ]" 1
117 1 11 U H1' 1 12 C H6 3.000 2.500 5.000 4.693 4.693 4.693 . 0 0 "[ ]" 1
118 1 1 G H1' 1 2 G H8 3.000 2.500 5.000 4.823 4.823 4.823 . 0 0 "[ ]" 1
119 1 2 G H1' 1 3 U H6 3.000 2.500 5.000 5.004 5.004 5.004 0.004 1 0 "[ ]" 1
120 1 3 U H1' 1 4 A H8 3.000 2.500 5.000 4.980 4.980 4.980 . 0 0 "[ ]" 1
121 1 4 A H1' 1 5 A H8 3.000 2.500 5.000 5.090 5.090 5.090 0.090 1 0 "[ ]" 1
122 1 5 A H1' 1 5 A H8 3.000 2.500 5.000 3.831 3.831 3.831 . 0 0 "[ ]" 1
123 1 5 A H1' 1 6 U H6 3.000 2.500 5.000 5.104 5.104 5.104 0.104 1 0 "[ ]" 1
124 1 7 A H1' 1 8 A H8 2.000 . 4.500 4.072 4.072 4.072 . 0 0 "[ ]" 1
125 1 8 A H2 1 9 G H1' 2.000 . 4.000 4.102 4.102 4.102 0.102 1 0 "[ ]" 1
126 2 4 U H1' 2 5 A H8 3.000 2.500 6.000 5.774 5.774 5.774 . 0 0 "[ ]" 1
127 1 10 C H1' 1 10 C H6 3.000 2.500 5.000 3.693 3.693 3.693 . 0 0 "[ ]" 1
128 2 6 C H1' 2 7 C H6 3.000 2.500 5.000 5.030 5.030 5.030 0.030 1 0 "[ ]" 1
129 2 5 A H1' 2 5 A H2 3.000 2.500 6.000 4.836 4.836 4.836 . 0 0 "[ ]" 1
130 1 7 A H2 1 8 A H1' 2.000 . 4.000 2.676 2.676 2.676 . 0 0 "[ ]" 1
131 1 11 U H3 2 1 G H1 4.000 3.000 5.000 3.636 3.636 3.636 . 0 0 "[ ]" 1
132 1 11 U H3 2 3 G H1 4.000 3.000 5.000 3.389 3.389 3.389 . 0 0 "[ ]" 1
133 1 9 G H1 2 3 G H1 4.000 3.000 5.000 4.524 4.524 4.524 . 0 0 "[ ]" 1
134 2 3 G H1 2 4 U H3 3.000 . 4.500 4.172 4.172 4.172 . 0 0 "[ ]" 1
135 1 1 G H1 1 2 G H1 3.000 . 4.500 4.510 4.510 4.510 0.010 1 0 "[ ]" 1
136 1 2 G H8 1 3 U H6 3.000 2.500 6.000 3.689 3.689 3.689 . 0 0 "[ ]" 1
137 1 3 U H6 1 4 A H8 3.000 2.500 6.000 5.663 5.663 5.663 . 0 0 "[ ]" 1
138 1 4 A H8 1 5 A H8 3.000 2.500 6.000 3.988 3.988 3.988 . 0 0 "[ ]" 1
139 1 5 A H8 1 6 U H6 3.000 2.500 6.000 4.160 4.160 4.160 . 0 0 "[ ]" 1
140 2 1 G H8 2 2 A H8 3.000 2.500 6.000 5.869 5.869 5.869 . 0 0 "[ ]" 1
141 2 2 A H8 2 3 G H8 3.000 2.500 6.000 4.131 4.131 4.131 . 0 0 "[ ]" 1
142 2 3 G H8 2 4 U H6 3.000 2.500 6.000 3.713 3.713 3.713 . 0 0 "[ ]" 1
143 2 5 A H8 2 6 C H6 3.000 2.500 6.000 5.421 5.421 5.421 . 0 0 "[ ]" 1
144 1 8 A H8 1 9 G H8 3.000 2.500 6.000 4.621 4.621 4.621 . 0 0 "[ ]" 1
145 1 11 U H6 1 12 C H5 3.000 2.500 6.000 3.882 3.882 3.882 . 0 0 "[ ]" 1
146 2 3 G H8 2 4 U H5 3.000 2.500 6.000 3.331 3.331 3.331 . 0 0 "[ ]" 1
147 1 5 A H8 1 6 U H5 3.000 2.500 6.000 3.346 3.346 3.346 . 0 0 "[ ]" 1
148 2 5 A H8 2 6 C H5 3.000 2.500 6.000 4.018 4.018 4.018 . 0 0 "[ ]" 1
149 1 2 G H8 1 3 U H5 3.000 2.500 6.000 3.345 3.345 3.345 . 0 0 "[ ]" 1
150 2 5 A H2' 2 6 C H5 2.000 . 4.000 3.184 3.184 3.184 . 0 0 "[ ]" 1
151 1 2 G H3' 1 3 U H5 3.000 2.500 5.000 3.129 3.129 3.129 . 0 0 "[ ]" 1
152 1 2 G H2' 1 3 U H5 3.000 2.500 6.000 4.210 4.210 4.210 . 0 0 "[ ]" 1
153 1 6 U H2' 1 6 U H5 3.000 2.500 5.000 4.464 4.464 4.464 . 0 0 "[ ]" 1
154 1 12 C H3' 1 12 C H5 3.000 2.500 5.000 4.189 4.189 4.189 . 0 0 "[ ]" 1
155 1 11 U H3' 1 12 C H5 3.000 2.500 5.000 3.874 3.874 3.874 . 0 0 "[ ]" 1
156 1 11 U H2' 1 12 C H5 2.000 . 4.000 3.362 3.362 3.362 . 0 0 "[ ]" 1
157 1 9 G H2' 1 10 C H5 2.000 . 4.000 2.998 2.998 2.998 . 0 0 "[ ]" 1
158 2 3 G H2' 2 4 U H5 2.000 . 4.000 4.046 4.046 4.046 0.046 1 0 "[ ]" 1
159 2 6 C H2' 2 7 C H5 3.000 2.500 5.000 3.834 3.834 3.834 . 0 0 "[ ]" 1
160 2 3 G H3' 2 4 U H5 3.000 2.500 5.000 3.838 3.838 3.838 . 0 0 "[ ]" 1
161 2 5 A H3' 2 6 C H5 3.000 2.500 6.000 2.459 2.459 2.459 0.041 1 0 "[ ]" 1
162 1 9 G H3' 1 10 C H5 2.000 . 4.000 3.035 3.035 3.035 . 0 0 "[ ]" 1
163 1 10 C H2' 1 11 U H5 3.000 2.500 5.000 2.455 2.455 2.455 0.045 1 0 "[ ]" 1
164 1 10 C H3' 1 11 U H5 3.000 2.500 5.000 3.185 3.185 3.185 . 0 0 "[ ]" 1
165 2 6 C H3' 2 7 C H5 3.000 2.500 5.000 3.071 3.071 3.071 . 0 0 "[ ]" 1
166 2 5 A H1' 2 6 C H5 3.000 2.500 6.000 5.284 5.284 5.284 . 0 0 "[ ]" 1
167 1 4 A H2 1 6 U H5 6.000 5.000 66.000 8.478 8.478 8.478 . 0 0 "[ ]" 1
168 1 6 U H1' 1 8 A H8 6.000 5.000 66.000 6.516 6.516 6.516 . 0 0 "[ ]" 1
169 1 4 A H8 1 6 U H5 6.000 5.000 66.000 6.595 6.595 6.595 . 0 0 "[ ]" 1
170 1 4 A H2' 1 6 U H5 6.000 5.000 66.000 4.930 4.930 4.930 0.070 1 0 "[ ]" 1
171 1 6 U H5' 1 7 A H2 6.000 5.000 66.000 7.616 7.616 7.616 . 0 0 "[ ]" 1
172 1 6 U H5'' 1 7 A H2 6.000 5.000 66.000 9.101 9.101 9.101 . 0 0 "[ ]" 1
173 1 2 G H8 1 3 U H3' 6.000 5.000 66.000 5.992 5.992 5.992 . 0 0 "[ ]" 1
174 2 4 U H3' 2 5 A H3' 6.000 5.000 66.000 4.985 4.985 4.985 0.015 1 0 "[ ]" 1
175 1 4 A H2 1 5 A H2 6.000 5.000 66.000 5.701 5.701 5.701 . 0 0 "[ ]" 1
176 1 5 A H2 2 3 G H3' 6.000 5.000 66.000 8.998 8.998 8.998 . 0 0 "[ ]" 1
177 1 5 A H2 2 4 U H6 6.000 5.000 66.000 6.713 6.713 6.713 . 0 0 "[ ]" 1
178 1 5 A H2 2 4 U H5 6.000 5.000 66.000 5.197 5.197 5.197 . 0 0 "[ ]" 1
179 1 4 A H2 1 5 A H8 6.000 5.000 66.000 5.779 5.779 5.779 . 0 0 "[ ]" 1
180 1 4 A H2 1 5 A H2' 6.000 5.000 66.000 6.564 6.564 6.564 . 0 0 "[ ]" 1
181 1 5 A H1' 1 6 U H5 6.000 5.000 66.000 5.753 5.753 5.753 . 0 0 "[ ]" 1
182 1 6 U H1' 1 7 A H8 6.000 5.000 66.000 5.355 5.355 5.355 . 0 0 "[ ]" 1
183 1 5 A H2 1 6 U H5 6.000 5.000 66.000 8.952 8.952 8.952 . 0 0 "[ ]" 1
184 1 6 U H5 2 4 U H5 6.000 5.000 66.000 12.608 12.608 12.608 . 0 0 "[ ]" 1
185 1 7 A H2 1 8 A H8 6.000 5.000 66.000 5.463 5.463 5.463 . 0 0 "[ ]" 1
186 1 7 A H2 1 8 A H2' 6.000 5.000 66.000 5.606 5.606 5.606 . 0 0 "[ ]" 1
187 1 7 A H2 1 9 G H8 6.000 5.000 66.000 5.046 5.046 5.046 . 0 0 "[ ]" 1
188 1 8 A H1' 1 9 G H1' 6.000 5.000 66.000 6.015 6.015 6.015 . 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 25
_Distance_constraint_stats_list.Viol_count 16
_Distance_constraint_stats_list.Viol_total 0.388
_Distance_constraint_stats_list.Viol_max 0.052
_Distance_constraint_stats_list.Viol_rms 0.0185
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0155
_Distance_constraint_stats_list.Viol_average_violations_only 0.0242
_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 0.073 0.050 1 0 "[ ]"
1 2 G 0.053 0.026 1 0 "[ ]"
1 9 G 0.101 0.052 1 0 "[ ]"
1 10 C 0.047 0.022 1 0 "[ ]"
1 11 U 0.106 0.048 1 0 "[ ]"
1 12 C 0.008 0.005 1 0 "[ ]"
2 1 G 0.008 0.005 1 0 "[ ]"
2 2 A 0.106 0.048 1 0 "[ ]"
2 3 G 0.047 0.022 1 0 "[ ]"
2 4 U 0.101 0.052 1 0 "[ ]"
2 6 C 0.053 0.026 1 0 "[ ]"
2 7 C 0.073 0.050 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 H1 2 7 C N3 1.900 . 2.000 1.785 1.785 1.785 0.015 1 0 "[ ]" 2
2 1 1 G H21 2 7 C O2 2.000 . 2.100 2.028 2.028 2.028 . 0 0 "[ ]" 2
3 1 1 G O6 2 7 C H41 1.700 . 1.800 1.850 1.850 1.850 0.050 1 0 "[ ]" 2
4 1 1 G H21 2 7 C N3 3.000 2.900 3.100 3.108 3.108 3.108 0.008 1 0 "[ ]" 2
5 1 2 G H1 2 6 C N3 1.900 . 2.000 1.775 1.775 1.775 0.025 1 0 "[ ]" 2
6 1 2 G H21 2 6 C O2 2.000 . 2.100 2.126 2.126 2.126 0.026 1 0 "[ ]" 2
7 1 2 G O6 2 6 C H41 1.700 . 1.800 1.648 1.648 1.648 . 0 0 "[ ]" 2
8 1 2 G H21 2 6 C N3 3.000 2.900 3.100 3.102 3.102 3.102 0.002 1 0 "[ ]" 2
9 1 10 C N3 2 3 G H1 1.900 . 2.000 1.778 1.778 1.778 0.022 1 0 "[ ]" 2
10 1 10 C O2 2 3 G H21 2.000 . 2.100 1.902 1.902 1.902 . 0 0 "[ ]" 2
11 1 10 C H41 2 3 G O6 1.700 . 1.800 1.811 1.811 1.811 0.011 1 0 "[ ]" 2
12 1 10 C N3 2 3 G H21 3.000 2.900 3.100 2.885 2.885 2.885 0.015 1 0 "[ ]" 2
13 1 12 C N3 2 1 G H1 1.900 . 2.000 1.801 1.801 1.801 . 0 0 "[ ]" 2
14 1 12 C O2 2 1 G H21 2.000 . 2.100 1.897 1.897 1.897 0.003 1 0 "[ ]" 2
15 1 12 C H41 2 1 G O6 1.700 . 1.800 1.612 1.612 1.612 . 0 0 "[ ]" 2
16 1 12 C N3 2 1 G H21 3.000 2.900 3.100 3.105 3.105 3.105 0.005 1 0 "[ ]" 2
17 1 11 U H3 2 2 A N1 1.900 . 2.000 1.867 1.867 1.867 . 0 0 "[ ]" 2
18 1 11 U O4 2 2 A H61 1.800 . 1.900 1.652 1.652 1.652 0.048 1 0 "[ ]" 2
19 1 11 U O2 2 2 A H2 3.200 3.100 3.300 3.081 3.081 3.081 0.019 1 0 "[ ]" 2
20 1 11 U H3 2 2 A H2 2.900 2.800 3.000 3.038 3.038 3.038 0.038 1 0 "[ ]" 2
21 1 9 G O6 2 4 U H3 1.900 . 2.000 2.049 2.049 2.049 0.049 1 0 "[ ]" 2
22 1 9 G H1 2 4 U O2 1.800 . 1.900 1.716 1.716 1.716 . 0 0 "[ ]" 2
23 1 9 G O6 2 4 U O2 3.700 3.600 3.800 3.548 3.548 3.548 0.052 1 0 "[ ]" 2
24 1 9 G N1 2 4 U N3 3.700 3.600 3.800 3.684 3.684 3.684 . 0 0 "[ ]" 2
25 1 9 G H1 2 4 U H3 2.600 2.500 2.700 2.572 2.572 2.572 . 0 0 "[ ]" 2
stop_
save_
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