NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
379739 |
1i4b   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1i4b
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 159
_Distance_constraint_stats_list.Viol_count 16
_Distance_constraint_stats_list.Viol_total 0.537
_Distance_constraint_stats_list.Viol_max 0.102
_Distance_constraint_stats_list.Viol_rms 0.0135
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0034
_Distance_constraint_stats_list.Viol_average_violations_only 0.0336
_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 0.029 0.029 1 0 "[ ]"
1 2 G 0.016 0.016 1 0 "[ ]"
1 3 U 0.019 0.016 1 0 "[ ]"
1 4 G 0.023 0.021 1 0 "[ ]"
1 5 C 0.060 0.039 1 0 "[ ]"
1 6 U 0.102 0.054 1 0 "[ ]"
1 7 U 0.155 0.060 1 0 "[ ]"
1 8 A 0.128 0.048 1 0 "[ ]"
1 9 G 0.147 0.073 1 0 "[ ]"
1 10 C 0.175 0.102 1 0 "[ ]"
1 11 A 0.138 0.102 1 0 "[ ]"
1 12 C 0.003 0.003 1 0 "[ ]"
1 13 C 0.003 0.003 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 2.913 2.913 2.913 . 0 0 "[ ]" 1
2 1 3 U H3 1 4 G H1 1.800 . 5.000 4.887 4.887 4.887 . 0 0 "[ ]" 1
3 1 4 G H1 1 9 G H1 1.800 . 5.000 4.076 4.076 4.076 . 0 0 "[ ]" 1
4 1 2 G H1 1 12 C H41 1.800 . 5.000 2.369 2.369 2.369 . 0 0 "[ ]" 1
5 1 2 G H1 1 12 C H42 1.800 . 5.000 3.845 3.845 3.845 . 0 0 "[ ]" 1
6 1 3 U H3 1 11 A H2 . 2.800 3.000 2.798 2.798 2.798 0.002 1 0 "[ ]" 1
7 1 4 G H1 1 10 C H41 1.800 . 5.000 2.390 2.390 2.390 . 0 0 "[ ]" 1
8 1 4 G H1 1 10 C H42 1.800 . 5.000 3.832 3.832 3.832 . 0 0 "[ ]" 1
9 1 4 G H1 1 5 C H41 1.800 . 5.000 5.021 5.021 5.021 0.021 1 0 "[ ]" 1
10 1 9 G H1 1 10 C H41 1.800 . 5.000 3.689 3.689 3.689 . 0 0 "[ ]" 1
11 1 5 C H41 1 9 G H1 1.800 . 5.000 2.668 2.668 2.668 . 0 0 "[ ]" 1
12 1 5 C H42 1 9 G H1 1.800 . 5.000 4.036 4.036 4.036 . 0 0 "[ ]" 1
13 1 1 G H1' 1 1 G H2' 1.800 . 3.200 2.858 2.858 2.858 . 0 0 "[ ]" 1
14 1 1 G H1' 1 1 G H8 2.500 2.500 5.000 3.677 3.677 3.677 . 0 0 "[ ]" 1
15 1 1 G H2' 1 1 G H8 2.000 . 4.000 4.029 4.029 4.029 0.029 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 6.176 6.176 6.176 . 0 0 "[ ]" 1
18 1 1 G H4' 1 1 G H8 2.500 2.500 5.000 4.518 4.518 4.518 . 0 0 "[ ]" 1
19 1 2 G H1' 1 2 G H2' 1.800 . 3.200 2.764 2.764 2.764 . 0 0 "[ ]" 1
20 1 2 G H1' 1 3 U H5 3.000 3.000 7.000 5.987 5.987 5.987 . 0 0 "[ ]" 1
21 1 1 G H1' 1 2 G H8 2.500 2.500 5.000 4.928 4.928 4.928 . 0 0 "[ ]" 1
22 1 2 G H1' 1 2 G H8 2.500 2.500 5.000 3.852 3.852 3.852 . 0 0 "[ ]" 1
23 1 1 G H2' 1 2 G H8 1.800 . 3.200 2.339 2.339 2.339 . 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 2.631 2.631 2.631 . 0 0 "[ ]" 1
26 1 2 G H8 1 3 U H6 3.000 3.000 7.000 5.119 5.119 5.119 . 0 0 "[ ]" 1
27 1 2 G H8 1 3 U H5 3.000 3.000 7.000 4.473 4.473 4.473 . 0 0 "[ ]" 1
28 1 2 G H4' 1 2 G H8 3.000 3.000 7.000 4.260 4.260 4.260 . 0 0 "[ ]" 1
29 1 3 U H1' 1 3 U H2' 1.800 . 3.200 2.785 2.785 2.785 . 0 0 "[ ]" 1
30 1 2 G H1' 1 3 U H6 2.500 2.500 5.000 5.016 5.016 5.016 0.016 1 0 "[ ]" 1
31 1 3 U H1' 1 3 U H6 2.500 2.500 5.000 3.650 3.650 3.650 . 0 0 "[ ]" 1
32 1 2 G H2' 1 3 U H6 1.800 . 3.200 2.344 2.344 2.344 . 0 0 "[ ]" 1
33 1 3 U H2' 1 3 U H6 2.000 . 4.000 3.564 3.564 3.564 . 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 4.213 4.213 4.213 . 0 0 "[ ]" 1
36 1 3 U H3' 1 3 U H6 2.000 . 4.000 2.420 2.420 2.420 . 0 0 "[ ]" 1
37 1 4 G H1' 1 4 G H2' 1.800 . 3.200 2.821 2.821 2.821 . 0 0 "[ ]" 1
38 1 4 G H1' 1 4 G H8 2.500 2.500 5.000 3.807 3.807 3.807 . 0 0 "[ ]" 1
39 1 3 U H1' 1 4 G H8 2.500 2.500 5.000 4.948 4.948 4.948 . 0 0 "[ ]" 1
40 1 3 U H2' 1 4 G H8 1.800 . 3.200 2.341 2.341 2.341 . 0 0 "[ ]" 1
41 1 3 U H3' 1 4 G H8 2.500 2.500 5.000 3.028 3.028 3.028 . 0 0 "[ ]" 1
42 1 4 G H2' 1 4 G H8 2.500 2.500 5.000 3.783 3.783 3.783 . 0 0 "[ ]" 1
43 1 4 G H3' 1 4 G H8 2.000 . 4.000 3.074 3.074 3.074 . 0 0 "[ ]" 1
44 1 4 G H8 1 5 C H6 3.000 3.000 7.000 3.825 3.825 3.825 . 0 0 "[ ]" 1
45 1 5 C H1' 1 5 C H2' 2.000 . 4.000 3.016 3.016 3.016 . 0 0 "[ ]" 1
46 1 4 G H2' 1 5 C H1' 3.000 3.000 7.000 3.137 3.137 3.137 . 0 0 "[ ]" 1
47 1 4 G H2' 1 5 C H5 2.500 2.500 5.000 4.215 4.215 4.215 . 0 0 "[ ]" 1
48 1 4 G H3' 1 5 C H5 2.500 2.500 5.000 3.645 3.645 3.645 . 0 0 "[ ]" 1
49 1 5 C H5 1 5 C H6 1.800 . 3.200 2.443 2.443 2.443 . 0 0 "[ ]" 1
50 1 4 G H2' 1 5 C H6 1.800 . 3.200 2.364 2.364 2.364 . 0 0 "[ ]" 1
51 1 5 C H2' 1 5 C H6 1.800 . 3.200 3.112 3.112 3.112 . 0 0 "[ ]" 1
52 1 4 G H1' 1 5 C H6 2.500 2.500 5.000 4.891 4.891 4.891 . 0 0 "[ ]" 1
53 1 4 G H3' 1 5 C H6 2.500 2.500 5.000 2.531 2.531 2.531 . 0 0 "[ ]" 1
54 1 5 C H3' 1 5 C H6 2.000 . 4.000 3.981 3.981 3.981 . 0 0 "[ ]" 1
55 1 5 C H1' 1 5 C H6 2.500 2.500 5.000 3.647 3.647 3.647 . 0 0 "[ ]" 1
56 1 5 C H6 1 6 U H6 3.000 3.000 7.000 6.370 6.370 6.370 . 0 0 "[ ]" 1
57 1 5 C H4' 1 5 C H6 2.500 2.500 5.000 4.390 4.390 4.390 . 0 0 "[ ]" 1
58 1 6 U H1' 1 6 U H2' 2.000 . 4.000 3.052 3.052 3.052 . 0 0 "[ ]" 1
59 1 5 C H1' 1 6 U H6 2.500 2.500 5.000 4.685 4.685 4.685 . 0 0 "[ ]" 1
60 1 5 C H2' 1 6 U H6 2.000 . 4.000 3.565 3.565 3.565 . 0 0 "[ ]" 1
61 1 5 C H3' 1 6 U H6 2.500 2.500 5.000 3.016 3.016 3.016 . 0 0 "[ ]" 1
62 1 6 U H5 1 6 U H6 1.800 . 3.200 2.431 2.431 2.431 . 0 0 "[ ]" 1
63 1 6 U H2' 1 6 U H6 1.800 . 3.200 2.574 2.574 2.574 . 0 0 "[ ]" 1
64 1 6 U H3' 1 6 U H6 2.500 2.500 5.000 4.280 4.280 4.280 . 0 0 "[ ]" 1
65 1 6 U H1' 1 6 U H6 2.500 2.500 5.000 3.712 3.712 3.712 . 0 0 "[ ]" 1
66 1 6 U H4' 1 6 U H6 2.500 2.500 5.000 4.309 4.309 4.309 . 0 0 "[ ]" 1
67 1 6 U H2' 1 6 U H5 2.500 2.500 5.000 4.498 4.498 4.498 . 0 0 "[ ]" 1
68 1 6 U H3' 1 6 U H5 3.000 3.000 7.000 6.583 6.583 6.583 . 0 0 "[ ]" 1
69 1 7 U H1' 1 7 U H2' 2.500 2.500 5.000 3.039 3.039 3.039 . 0 0 "[ ]" 1
70 1 7 U H1' 1 7 U H3' 2.500 2.500 5.000 3.902 3.902 3.902 . 0 0 "[ ]" 1
71 1 7 U H1' 1 7 U H4' 2.500 2.500 5.000 3.522 3.522 3.522 . 0 0 "[ ]" 1
72 1 7 U H5 1 7 U H6 1.800 . 3.200 2.429 2.429 2.429 . 0 0 "[ ]" 1
73 1 7 U H2' 1 7 U H6 1.800 . 3.200 2.360 2.360 2.360 . 0 0 "[ ]" 1
74 1 7 U H1' 1 7 U H6 2.500 2.500 5.000 3.732 3.732 3.732 . 0 0 "[ ]" 1
75 1 6 U H1' 1 7 U H6 3.000 3.000 7.000 6.133 6.133 6.133 . 0 0 "[ ]" 1
76 1 6 U H2' 1 7 U H6 3.000 3.000 7.000 7.054 7.054 7.054 0.054 1 0 "[ ]" 1
77 1 6 U H3' 1 7 U H6 3.000 3.000 7.000 5.098 5.098 5.098 . 0 0 "[ ]" 1
78 1 6 U H4' 1 7 U H5 2.500 2.500 5.000 4.660 4.660 4.660 . 0 0 "[ ]" 1
79 1 7 U H2' 1 7 U H5 2.500 2.500 5.000 4.309 4.309 4.309 . 0 0 "[ ]" 1
80 1 7 U H3' 1 7 U H6 2.500 2.500 5.000 4.053 4.053 4.053 . 0 0 "[ ]" 1
81 1 7 U H4' 1 7 U H6 2.500 2.500 5.000 4.179 4.179 4.179 . 0 0 "[ ]" 1
82 1 7 U H5' 1 7 U H6 3.000 3.000 7.000 3.741 3.741 3.741 . 0 0 "[ ]" 1
83 1 8 A H1' 1 8 A H2' 2.000 . 4.000 2.972 2.972 2.972 . 0 0 "[ ]" 1
84 1 8 A H1' 1 8 A H8 2.500 2.500 5.000 3.913 3.913 3.913 . 0 0 "[ ]" 1
85 1 8 A H2' 1 8 A H8 2.000 . 4.000 2.254 2.254 2.254 . 0 0 "[ ]" 1
86 1 8 A H3' 1 8 A H8 2.000 . 4.000 3.484 3.484 3.484 . 0 0 "[ ]" 1
87 1 8 A H5'' 1 8 A H8 3.000 3.000 7.000 5.453 5.453 5.453 . 0 0 "[ ]" 1
88 1 8 A H5' 1 8 A H8 3.000 3.000 7.000 5.885 5.885 5.885 . 0 0 "[ ]" 1
89 1 8 A H4' 1 8 A H8 3.000 3.000 7.000 5.107 5.107 5.107 . 0 0 "[ ]" 1
90 1 7 U H4' 1 8 A H8 3.000 3.000 7.000 6.492 6.492 6.492 . 0 0 "[ ]" 1
91 1 7 U H3' 1 8 A H2 2.500 2.500 5.000 4.659 4.659 4.659 . 0 0 "[ ]" 1
92 1 6 U H3' 1 8 A H2 2.500 2.500 5.000 5.048 5.048 5.048 0.048 1 0 "[ ]" 1
93 1 7 U H4' 1 8 A H2 2.500 2.500 5.000 5.041 5.041 5.041 0.041 1 0 "[ ]" 1
94 1 7 U H5' 1 8 A H2 2.000 . 4.000 3.034 3.034 3.034 . 0 0 "[ ]" 1
95 1 5 C H1' 1 8 A H2 2.500 2.500 5.000 5.039 5.039 5.039 0.039 1 0 "[ ]" 1
96 1 5 C H2' 1 8 A H2 2.000 . 4.000 4.001 4.001 4.001 0.001 1 0 "[ ]" 1
97 1 8 A H1' 1 8 A H2 3.000 3.000 7.000 4.492 4.492 4.492 . 0 0 "[ ]" 1
98 1 9 G H1' 1 9 G H2' 2.500 2.500 5.000 3.050 3.050 3.050 . 0 0 "[ ]" 1
99 1 9 G H1' 1 9 G H3' 3.000 3.000 7.000 3.894 3.894 3.894 . 0 0 "[ ]" 1
100 1 9 G H1' 1 9 G H4' 2.500 2.500 5.000 3.342 3.342 3.342 . 0 0 "[ ]" 1
101 1 8 A H2' 1 9 G H1' 3.000 3.000 7.000 6.777 6.777 6.777 . 0 0 "[ ]" 1
102 1 7 U H1' 1 9 G H1' 3.000 3.000 7.000 6.100 6.100 6.100 . 0 0 "[ ]" 1
103 1 7 U H5 1 9 G H1' 2.500 2.500 5.000 5.060 5.060 5.060 0.060 1 0 "[ ]" 1
104 1 9 G H1' 1 9 G H8 2.500 2.500 5.000 3.925 3.925 3.925 . 0 0 "[ ]" 1
105 1 9 G H2' 1 9 G H8 2.000 . 4.000 2.217 2.217 2.217 . 0 0 "[ ]" 1
106 1 9 G H3' 1 9 G H8 2.500 2.500 5.000 4.379 4.379 4.379 . 0 0 "[ ]" 1
107 1 9 G H4' 1 9 G H8 3.000 3.000 7.000 5.102 5.102 5.102 . 0 0 "[ ]" 1
108 1 9 G H8 1 10 C H5 3.000 3.000 7.000 3.815 3.815 3.815 . 0 0 "[ ]" 1
109 1 9 G H8 1 10 C H6 3.000 3.000 7.000 5.610 5.610 5.610 . 0 0 "[ ]" 1
110 1 9 G H5' 1 9 G H8 2.500 2.500 5.000 5.014 5.014 5.014 0.014 1 0 "[ ]" 1
111 1 9 G H5'' 1 9 G H8 2.500 2.500 5.000 3.319 3.319 3.319 . 0 0 "[ ]" 1
112 1 8 A H4' 1 9 G H8 3.000 3.000 7.000 4.692 4.692 4.692 . 0 0 "[ ]" 1
113 1 10 C H1' 1 10 C H2' 1.800 . 3.200 2.804 2.804 2.804 . 0 0 "[ ]" 1
114 1 10 C H1' 1 10 C H5 3.000 3.000 7.000 5.423 5.423 5.423 . 0 0 "[ ]" 1
115 1 9 G H2' 1 10 C H5 3.000 3.000 7.000 3.010 3.010 3.010 . 0 0 "[ ]" 1
116 1 10 C H5 1 11 A H2' 3.000 3.000 7.000 7.102 7.102 7.102 0.102 1 0 "[ ]" 1
117 1 10 C H5 1 10 C H6 1.800 . 3.200 2.437 2.437 2.437 . 0 0 "[ ]" 1
118 1 9 G H1' 1 10 C H6 2.500 2.500 5.000 2.624 2.624 2.624 . 0 0 "[ ]" 1
119 1 9 G H2' 1 10 C H6 2.500 2.500 5.000 4.166 4.166 4.166 . 0 0 "[ ]" 1
120 1 9 G H4' 1 10 C H6 2.500 2.500 5.000 5.073 5.073 5.073 0.073 1 0 "[ ]" 1
121 1 9 G H5' 1 10 C H6 3.000 3.000 7.000 6.785 6.785 6.785 . 0 0 "[ ]" 1
122 1 9 G H5'' 1 10 C H6 3.000 3.000 7.000 6.273 6.273 6.273 . 0 0 "[ ]" 1
123 1 10 C H1' 1 10 C H6 2.500 2.500 5.000 3.693 3.693 3.693 . 0 0 "[ ]" 1
124 1 10 C H2' 1 10 C H6 2.000 . 4.000 3.349 3.349 3.349 . 0 0 "[ ]" 1
125 1 10 C H3' 1 10 C H6 2.000 . 4.000 2.346 2.346 2.346 . 0 0 "[ ]" 1
126 1 11 A H1' 1 11 A H2' 1.800 . 3.200 2.831 2.831 2.831 . 0 0 "[ ]" 1
127 1 11 A H1' 1 12 C H5 3.000 3.000 7.000 5.739 5.739 5.739 . 0 0 "[ ]" 1
128 1 11 A H1' 1 11 A H8 2.500 2.500 5.000 3.903 3.903 3.903 . 0 0 "[ ]" 1
129 1 11 A H2' 1 11 A H8 1.800 . 3.200 3.232 3.232 3.232 0.032 1 0 "[ ]" 1
130 1 11 A H3' 1 11 A H8 2.000 . 4.000 2.715 2.715 2.715 . 0 0 "[ ]" 1
131 1 11 A H4' 1 11 A H8 3.000 3.000 7.000 4.546 4.546 4.546 . 0 0 "[ ]" 1
132 1 10 C H1' 1 11 A H8 2.500 2.500 5.000 4.898 4.898 4.898 . 0 0 "[ ]" 1
133 1 10 C H2' 1 11 A H8 1.800 . 3.200 2.459 2.459 2.459 . 0 0 "[ ]" 1
134 1 10 C H6 1 11 A H8 3.000 3.000 7.000 3.885 3.885 3.885 . 0 0 "[ ]" 1
135 1 4 G H1' 1 11 A H2 2.500 2.500 5.000 3.900 3.900 3.900 . 0 0 "[ ]" 1
136 1 4 G H3' 1 11 A H2 3.000 3.000 7.000 7.002 7.002 7.002 0.002 1 0 "[ ]" 1
137 1 4 G H4' 1 11 A H2 3.000 3.000 7.000 6.793 6.793 6.793 . 0 0 "[ ]" 1
138 1 11 A H2 1 12 C H1' 2.500 2.500 5.000 4.426 4.426 4.426 . 0 0 "[ ]" 1
139 1 11 A H2 1 12 C H2' 3.000 3.000 7.000 6.628 6.628 6.628 . 0 0 "[ ]" 1
140 1 11 A H1' 1 11 A H2 3.000 3.000 7.000 4.461 4.461 4.461 . 0 0 "[ ]" 1
141 1 12 C H1' 1 12 C H2' 1.800 . 3.200 2.811 2.811 2.811 . 0 0 "[ ]" 1
142 1 12 C H5 1 12 C H6 1.800 . 3.200 2.439 2.439 2.439 . 0 0 "[ ]" 1
143 1 11 A H8 1 12 C H6 3.000 3.000 7.000 5.229 5.229 5.229 . 0 0 "[ ]" 1
144 1 11 A H1' 1 12 C H6 2.500 2.500 5.000 4.789 4.789 4.789 . 0 0 "[ ]" 1
145 1 11 A H2' 1 12 C H6 1.800 . 3.200 2.373 2.373 2.373 . 0 0 "[ ]" 1
146 1 12 C H1' 1 12 C H6 2.500 2.500 5.000 3.676 3.676 3.676 . 0 0 "[ ]" 1
147 1 12 C H2' 1 12 C H6 2.500 2.500 5.000 3.422 3.422 3.422 . 0 0 "[ ]" 1
148 1 12 C H3' 1 12 C H6 2.000 . 4.000 2.455 2.455 2.455 . 0 0 "[ ]" 1
149 1 12 C H4' 1 12 C H6 3.000 3.000 7.000 4.048 4.048 4.048 . 0 0 "[ ]" 1
150 1 13 C H5 1 13 C H6 1.800 . 3.200 2.441 2.441 2.441 . 0 0 "[ ]" 1
151 1 12 C H6 1 13 C H6 3.000 3.000 7.000 4.120 4.120 4.120 . 0 0 "[ ]" 1
152 1 13 C H1' 1 13 C H2' 1.800 . 3.200 2.870 2.870 2.870 . 0 0 "[ ]" 1
153 1 12 C H2' 1 13 C H6 1.800 . 3.200 2.338 2.338 2.338 . 0 0 "[ ]" 1
154 1 12 C H1' 1 13 C H6 2.500 2.500 5.000 5.003 5.003 5.003 0.003 1 0 "[ ]" 1
155 1 13 C H1' 1 13 C H6 2.500 2.500 5.000 3.626 3.626 3.626 . 0 0 "[ ]" 1
156 1 13 C H2' 1 13 C H6 2.000 . 4.000 3.520 3.520 3.520 . 0 0 "[ ]" 1
157 1 13 C H3' 1 13 C H6 2.000 . 4.000 2.893 2.893 2.893 . 0 0 "[ ]" 1
158 1 12 C H3' 1 13 C H6 2.500 2.500 5.000 3.134 3.134 3.134 . 0 0 "[ ]" 1
159 1 13 C H4' 1 13 C H6 3.000 3.000 7.000 4.202 4.202 4.202 . 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 8
_Distance_constraint_stats_list.Viol_total 0.143
_Distance_constraint_stats_list.Viol_max 0.031
_Distance_constraint_stats_list.Viol_rms 0.0115
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0075
_Distance_constraint_stats_list.Viol_average_violations_only 0.0179
_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 0.014 0.014 1 0 "[ ]"
1 2 G 0.021 0.014 1 0 "[ ]"
1 3 U 0.000 0.000 . 0 "[ ]"
1 4 G 0.048 0.026 1 0 "[ ]"
1 5 C 0.059 0.031 1 0 "[ ]"
1 9 G 0.059 0.031 1 0 "[ ]"
1 10 C 0.048 0.026 1 0 "[ ]"
1 11 A 0.000 0.000 . 0 "[ ]"
1 12 C 0.021 0.014 1 0 "[ ]"
1 13 C 0.014 0.014 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 1.670 1.670 1.670 . 0 0 "[ ]" 2
2 1 1 G H21 1 13 C N3 3.000 2.900 3.100 2.977 2.977 2.977 . 0 0 "[ ]" 2
3 1 1 G H21 1 13 C O2 2.000 . 2.100 1.886 1.886 1.886 0.014 1 0 "[ ]" 2
4 1 1 G H1 1 13 C N3 1.900 . 2.000 1.820 1.820 1.820 . 0 0 "[ ]" 2
5 1 2 G O6 1 12 C H41 1.700 . 1.800 1.705 1.705 1.705 . 0 0 "[ ]" 2
6 1 2 G H21 1 12 C N3 3.000 2.900 3.100 2.886 2.886 2.886 0.014 1 0 "[ ]" 2
7 1 2 G H21 1 12 C O2 2.000 . 2.100 2.106 2.106 2.106 0.006 1 0 "[ ]" 2
8 1 2 G H1 1 12 C N3 1.900 . 2.000 1.802 1.802 1.802 . 0 0 "[ ]" 2
9 1 3 U O2 1 11 A H2 3.200 3.100 3.300 3.277 3.277 3.277 . 0 0 "[ ]" 2
10 1 3 U H3 1 11 A N1 1.900 . 2.000 1.945 1.945 1.945 . 0 0 "[ ]" 2
11 1 3 U O4 1 11 A H61 1.800 . 1.900 1.736 1.736 1.736 . 0 0 "[ ]" 2
12 1 4 G O6 1 10 C H41 1.700 . 1.800 1.755 1.755 1.755 . 0 0 "[ ]" 2
13 1 4 G H21 1 10 C N3 3.000 2.900 3.100 2.874 2.874 2.874 0.026 1 0 "[ ]" 2
14 1 4 G H21 1 10 C O2 2.000 . 2.100 2.122 2.122 2.122 0.022 1 0 "[ ]" 2
15 1 4 G H1 1 10 C N3 1.900 . 2.000 1.799 1.799 1.799 0.001 1 0 "[ ]" 2
16 1 5 C H41 1 9 G O6 1.700 . 1.800 1.831 1.831 1.831 0.031 1 0 "[ ]" 2
17 1 5 C N3 1 9 G H21 3.000 2.900 3.100 2.984 2.984 2.984 . 0 0 "[ ]" 2
18 1 5 C O2 1 9 G H21 2.000 . 2.100 1.872 1.872 1.872 0.028 1 0 "[ ]" 2
19 1 5 C N3 1 9 G H1 1.900 . 2.000 1.851 1.851 1.851 . 0 0 "[ ]" 2
stop_
save_
Contact the webmaster for help, if required. Saturday, June 22, 2024 10:42:52 AM GMT (wattos1)