NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
469949 |
1ajt   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1ajt
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 40
_Distance_constraint_stats_list.Viol_total 2.660
_Distance_constraint_stats_list.Viol_max 0.503
_Distance_constraint_stats_list.Viol_rms 0.0488
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0141
_Distance_constraint_stats_list.Viol_average_violations_only 0.0665
_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 0.097 0.088 1 0 "[ ]"
1 2 G 0.014 0.009 1 0 "[ ]"
1 3 U 0.005 0.005 1 0 "[ ]"
1 4 A 0.279 0.159 1 0 "[ ]"
1 5 A 0.316 0.163 1 0 "[ ]"
1 6 U 0.046 0.019 1 0 "[ ]"
1 7 A 0.026 0.013 1 0 "[ ]"
1 8 A 0.310 0.167 1 0 "[ ]"
1 9 G 0.099 0.060 1 0 "[ ]"
1 10 C 0.079 0.036 1 0 "[ ]"
1 11 U 0.272 0.123 1 0 "[ ]"
1 12 C 0.087 0.049 1 0 "[ ]"
2 1 G 0.118 0.118 1 0 "[ ]"
2 2 A 0.803 0.503 1 1 [+]
2 3 G 0.295 0.207 1 0 "[ ]"
2 4 U 0.058 0.026 1 0 "[ ]"
2 5 A 0.370 0.120 1 0 "[ ]"
2 6 C 0.251 0.106 1 0 "[ ]"
2 7 C 0.011 0.011 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 3.609 3.609 3.609 . 0 0 "[ ]" 1
2 1 1 G H22 1 2 G H22 3.000 3.000 6.500 6.485 6.485 6.485 . 0 0 "[ ]" 1
3 1 1 G H1 2 6 C H41 3.000 3.000 6.500 4.185 4.185 4.185 . 0 0 "[ ]" 1
4 1 2 G H1 2 7 C H41 3.000 3.000 6.500 4.951 4.951 4.951 . 0 0 "[ ]" 1
5 1 11 U H3 2 3 G H22 3.000 3.000 6.500 4.372 4.372 4.372 . 0 0 "[ ]" 1
6 1 10 C H41 2 2 A H61 3.000 3.000 6.500 3.166 3.166 3.166 . 0 0 "[ ]" 1
7 1 12 C H41 2 2 A H61 3.000 3.000 6.500 3.357 3.357 3.357 . 0 0 "[ ]" 1
8 2 6 C H42 2 7 C H42 3.000 3.000 6.500 3.101 3.101 3.101 . 0 0 "[ ]" 1
9 2 1 G H21 2 2 A H2 3.000 3.000 6.500 4.127 4.127 4.127 . 0 0 "[ ]" 1
10 2 1 G H1 2 2 A H2 3.000 3.000 6.500 4.669 4.669 4.669 . 0 0 "[ ]" 1
11 2 1 G H1 2 2 A H61 3.000 3.000 6.500 3.336 3.336 3.336 . 0 0 "[ ]" 1
12 2 2 A H61 2 3 G H1 3.000 3.000 6.500 3.735 3.735 3.735 . 0 0 "[ ]" 1
13 1 10 C H41 1 11 U H3 3.000 3.000 6.500 4.893 4.893 4.893 . 0 0 "[ ]" 1
14 2 6 C H41 2 6 C H5 1.800 . 5.000 3.703 3.703 3.703 . 0 0 "[ ]" 1
15 2 6 C H42 2 6 C H5 1.800 . 5.000 2.464 2.464 2.464 . 0 0 "[ ]" 1
16 1 2 G H1 2 6 C H41 1.800 . 5.000 2.746 2.746 2.746 . 0 0 "[ ]" 1
17 1 2 G H1 2 6 C H42 1.800 . 5.000 4.099 4.099 4.099 . 0 0 "[ ]" 1
18 1 10 C H41 1 10 C H5 1.800 . 5.000 3.697 3.697 3.697 . 0 0 "[ ]" 1
19 1 10 C H42 1 10 C H5 1.800 . 5.000 2.451 2.451 2.451 . 0 0 "[ ]" 1
20 1 10 C H41 2 3 G H1 1.800 . 5.000 2.492 2.492 2.492 . 0 0 "[ ]" 1
21 1 10 C H42 2 3 G H1 1.800 . 5.000 3.957 3.957 3.957 . 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 2.465 2.465 2.465 . 0 0 "[ ]" 1
24 2 7 C H41 2 7 C H5 1.800 . 5.000 3.716 3.716 3.716 . 0 0 "[ ]" 1
25 2 7 C H42 2 7 C H5 1.800 . 5.000 2.478 2.478 2.478 . 0 0 "[ ]" 1
26 1 1 G H1 2 7 C H41 1.800 . 5.000 2.720 2.720 2.720 . 0 0 "[ ]" 1
27 1 1 G H1 2 7 C H42 1.800 . 5.000 4.088 4.088 4.088 . 0 0 "[ ]" 1
28 1 11 U H3 1 12 C H41 1.800 . 5.000 4.387 4.387 4.387 . 0 0 "[ ]" 1
29 1 11 U H3 1 12 C H42 1.800 . 5.000 5.049 5.049 5.049 0.049 1 0 "[ ]" 1
30 1 1 G H1 1 1 G H21 1.800 . 5.000 2.212 2.212 2.212 . 0 0 "[ ]" 1
31 1 1 G H1 1 1 G H22 1.800 . 5.000 3.464 3.464 3.464 . 0 0 "[ ]" 1
32 2 1 G H1 2 1 G H21 1.800 . 5.000 2.212 2.212 2.212 . 0 0 "[ ]" 1
33 2 1 G H1 2 1 G H22 1.800 . 5.000 3.469 3.469 3.469 . 0 0 "[ ]" 1
34 1 12 C H41 2 1 G H1 1.800 . 5.000 2.734 2.734 2.734 . 0 0 "[ ]" 1
35 1 12 C H42 2 1 G H1 1.800 . 5.000 4.169 4.169 4.169 . 0 0 "[ ]" 1
36 1 11 U H3 2 2 A H61 1.800 . 5.000 2.344 2.344 2.344 . 0 0 "[ ]" 1
37 1 11 U H3 2 2 A H62 1.800 . 5.000 3.904 3.904 3.904 . 0 0 "[ ]" 1
38 1 6 U H4' 1 7 A H8 2.000 . 4.000 2.731 2.731 2.731 . 0 0 "[ ]" 1
39 1 6 U H2' 1 6 U H6 1.800 . 3.000 2.293 2.293 2.293 . 0 0 "[ ]" 1
40 1 2 G H2' 1 3 U H6 1.800 . 3.000 2.248 2.248 2.248 . 0 0 "[ ]" 1
41 1 8 A H2' 1 9 G H8 1.800 . 3.000 1.999 1.999 1.999 . 0 0 "[ ]" 1
42 1 8 A H2' 1 8 A H8 1.800 . 3.000 3.167 3.167 3.167 0.167 1 0 "[ ]" 1
43 1 10 C H2' 1 11 U H6 1.800 . 3.000 2.027 2.027 2.027 . 0 0 "[ ]" 1
44 1 11 U H2' 1 11 U H6 1.800 . 3.000 3.068 3.068 3.068 0.068 1 0 "[ ]" 1
45 1 3 U H2' 1 4 A H8 1.800 . 3.000 2.489 2.489 2.489 . 0 0 "[ ]" 1
46 1 4 A H2' 1 4 A H8 2.000 . 4.000 4.159 4.159 4.159 0.159 1 0 "[ ]" 1
47 1 9 G H2' 1 10 C H6 1.800 . 3.000 2.800 2.800 2.800 . 0 0 "[ ]" 1
48 1 11 U H2' 1 12 C H6 1.800 . 3.000 2.090 2.090 2.090 . 0 0 "[ ]" 1
49 2 6 C H2' 2 7 C H6 1.800 . 3.000 2.294 2.294 2.294 . 0 0 "[ ]" 1
50 2 3 G H2' 2 4 U H6 2.000 . 4.000 2.225 2.225 2.225 . 0 0 "[ ]" 1
51 1 7 A H2' 1 7 A H8 2.000 . 4.000 2.295 2.295 2.295 . 0 0 "[ ]" 1
52 1 7 A H2' 1 8 A H8 1.800 . 3.000 3.013 3.013 3.013 0.013 1 0 "[ ]" 1
53 1 1 G H2' 1 2 G H8 1.800 . 3.000 2.248 2.248 2.248 . 0 0 "[ ]" 1
54 1 1 G H2' 1 1 G H8 1.800 . 3.000 3.088 3.088 3.088 0.088 1 0 "[ ]" 1
55 2 3 G H3' 2 3 G H8 1.800 . 3.000 3.011 3.011 3.011 0.011 1 0 "[ ]" 1
56 2 2 A H2' 2 3 G H8 2.000 . 4.000 1.944 1.944 1.944 0.056 1 0 "[ ]" 1
57 2 5 A H2' 2 5 A H8 2.000 . 4.000 4.078 4.078 4.078 0.078 1 0 "[ ]" 1
58 2 5 A H3' 2 5 A H8 1.800 . 3.000 3.120 3.120 3.120 0.120 1 0 "[ ]" 1
59 1 4 A H2' 1 5 A H8 1.800 . 3.000 2.322 2.322 2.322 . 0 0 "[ ]" 1
60 1 5 A H2' 1 5 A H8 1.800 . 3.000 2.361 2.361 2.361 . 0 0 "[ ]" 1
61 1 5 A H2' 1 6 U H6 2.000 . 4.000 2.714 2.714 2.714 . 0 0 "[ ]" 1
62 1 9 G H2' 1 9 G H8 2.000 . 4.000 3.008 3.008 3.008 . 0 0 "[ ]" 1
63 2 5 A H2' 2 6 C H6 2.000 . 4.000 2.210 2.210 2.210 . 0 0 "[ ]" 1
64 2 4 U H2' 2 5 A H8 2.000 . 4.000 3.189 3.189 3.189 . 0 0 "[ ]" 1
65 1 8 A H3' 1 8 A H8 2.000 . 4.000 4.042 4.042 4.042 0.042 1 0 "[ ]" 1
66 1 2 G H2' 1 2 G H8 2.000 . 4.000 3.267 3.267 3.267 . 0 0 "[ ]" 1
67 1 8 A H4' 1 8 A H8 3.000 2.500 5.000 4.715 4.715 4.715 . 0 0 "[ ]" 1
68 1 3 U H2' 1 3 U H6 2.000 . 4.000 3.555 3.555 3.555 . 0 0 "[ ]" 1
69 2 1 G H2' 2 2 A H8 1.800 . 3.000 2.024 2.024 2.024 . 0 0 "[ ]" 1
70 2 2 A H2' 2 2 A H8 1.800 . 3.000 3.503 3.503 3.503 0.503 1 1 [+] 1
71 2 1 G H2' 2 1 G H8 2.000 . 4.000 4.118 4.118 4.118 0.118 1 0 "[ ]" 1
72 1 7 A H3' 1 8 A H8 3.000 2.500 5.000 4.595 4.595 4.595 . 0 0 "[ ]" 1
73 2 6 C H3' 2 6 C H6 1.800 . 3.000 2.190 2.190 2.190 . 0 0 "[ ]" 1
74 2 6 C H2' 2 6 C H6 1.800 . 3.000 3.106 3.106 3.106 0.106 1 0 "[ ]" 1
75 1 6 U H4' 1 6 U H6 3.000 2.500 5.000 4.452 4.452 4.452 . 0 0 "[ ]" 1
76 2 3 G H2' 2 3 G H8 2.000 . 4.000 3.794 3.794 3.794 . 0 0 "[ ]" 1
77 1 5 A H3' 1 5 A H8 2.000 . 4.000 4.163 4.163 4.163 0.163 1 0 "[ ]" 1
78 1 4 A H3' 1 5 A H8 3.000 2.500 5.000 2.448 2.448 2.448 0.052 1 0 "[ ]" 1
79 2 3 G H3' 2 4 U H6 1.800 . 3.000 2.823 2.823 2.823 . 0 0 "[ ]" 1
80 1 10 C H3' 1 11 U H6 2.000 . 4.000 3.566 3.566 3.566 . 0 0 "[ ]" 1
81 1 11 U H3' 1 11 U H6 3.000 2.500 5.000 2.377 2.377 2.377 0.123 1 0 "[ ]" 1
82 1 12 C H3' 1 12 C H6 2.000 . 4.000 2.178 2.178 2.178 . 0 0 "[ ]" 1
83 1 2 G H3' 1 3 U H6 1.800 . 3.000 3.005 3.005 3.005 0.005 1 0 "[ ]" 1
84 1 10 C H3' 1 10 C H6 2.000 . 4.000 1.964 1.964 1.964 0.036 1 0 "[ ]" 1
85 2 7 C H2' 2 7 C H6 2.000 . 4.000 3.645 3.645 3.645 . 0 0 "[ ]" 1
86 2 6 C H3' 2 7 C H6 2.000 . 4.000 2.844 2.844 2.844 . 0 0 "[ ]" 1
87 2 7 C H3' 2 7 C H6 2.000 . 4.000 2.430 2.430 2.430 . 0 0 "[ ]" 1
88 1 12 C H2' 1 12 C H6 3.000 2.500 5.000 3.460 3.460 3.460 . 0 0 "[ ]" 1
89 1 4 A H2 2 5 A H1' 2.000 . 4.000 4.009 4.009 4.009 0.009 1 0 "[ ]" 1
90 1 4 A H2 1 5 A H1' 2.000 . 4.000 4.018 4.018 4.018 0.018 1 0 "[ ]" 1
91 1 6 U H1' 1 6 U H6 2.000 . 4.000 3.737 3.737 3.737 . 0 0 "[ ]" 1
92 1 4 A H1' 2 5 A H2 1.800 . 3.000 3.017 3.017 3.017 0.017 1 0 "[ ]" 1
93 2 5 A H2 2 6 C H1' 1.800 . 3.000 3.103 3.103 3.103 0.103 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 3.207 3.207 3.207 0.207 1 0 "[ ]" 1
96 1 12 C H1' 2 2 A H2 2.000 . 4.000 4.038 4.038 4.038 0.038 1 0 "[ ]" 1
97 2 4 U H1' 2 4 U H6 2.000 . 4.000 3.580 3.580 3.580 . 0 0 "[ ]" 1
98 2 2 A H1' 2 2 A H8 2.000 . 4.000 3.794 3.794 3.794 . 0 0 "[ ]" 1
99 2 5 A H1' 2 5 A H8 2.000 . 4.000 3.712 3.712 3.712 . 0 0 "[ ]" 1
100 1 8 A H1' 1 8 A H8 2.000 . 4.000 3.823 3.823 3.823 . 0 0 "[ ]" 1
101 1 8 A H1' 1 9 G H8 2.000 . 4.000 4.028 4.028 4.028 0.028 1 0 "[ ]" 1
102 1 9 G H1' 1 9 G H8 2.000 . 4.000 3.917 3.917 3.917 . 0 0 "[ ]" 1
103 1 4 A H1' 1 4 A H8 2.000 . 4.000 3.624 3.624 3.624 . 0 0 "[ ]" 1
104 1 11 U H1' 1 11 U H6 2.000 . 4.000 3.720 3.720 3.720 . 0 0 "[ ]" 1
105 1 12 C H1' 1 12 C H6 2.000 . 4.000 3.687 3.687 3.687 . 0 0 "[ ]" 1
106 2 7 C H1' 2 7 C H6 2.000 . 4.000 3.652 3.652 3.652 . 0 0 "[ ]" 1
107 1 7 A H1' 1 7 A H8 2.000 . 4.000 3.918 3.918 3.918 . 0 0 "[ ]" 1
108 1 2 G H1' 1 2 G H8 3.000 2.500 5.000 3.907 3.907 3.907 . 0 0 "[ ]" 1
109 2 3 G H1' 2 3 G H8 3.000 2.500 5.000 3.814 3.814 3.814 . 0 0 "[ ]" 1
110 1 3 U H1' 1 3 U H6 3.000 2.500 5.000 3.672 3.672 3.672 . 0 0 "[ ]" 1
111 2 2 A H1' 2 3 G H8 3.000 2.500 5.000 4.268 4.268 4.268 . 0 0 "[ ]" 1
112 2 3 G H1' 2 4 U H6 3.000 2.500 5.000 4.755 4.755 4.755 . 0 0 "[ ]" 1
113 2 5 A H1' 2 6 C H6 3.000 2.500 5.000 4.924 4.924 4.924 . 0 0 "[ ]" 1
114 2 6 C H1' 2 6 C H6 3.000 2.500 5.000 3.711 3.711 3.711 . 0 0 "[ ]" 1
115 1 9 G H1' 1 10 C H6 3.000 2.500 5.000 5.011 5.011 5.011 0.011 1 0 "[ ]" 1
116 1 10 C H1' 1 11 U H6 3.000 2.500 5.000 4.645 4.645 4.645 . 0 0 "[ ]" 1
117 1 11 U H1' 1 12 C H6 3.000 2.500 5.000 4.772 4.772 4.772 . 0 0 "[ ]" 1
118 1 1 G H1' 1 2 G H8 3.000 2.500 5.000 4.862 4.862 4.862 . 0 0 "[ ]" 1
119 1 2 G H1' 1 3 U H6 3.000 2.500 5.000 4.963 4.963 4.963 . 0 0 "[ ]" 1
120 1 3 U H1' 1 4 A H8 3.000 2.500 5.000 4.437 4.437 4.437 . 0 0 "[ ]" 1
121 1 4 A H1' 1 5 A H8 3.000 2.500 5.000 5.024 5.024 5.024 0.024 1 0 "[ ]" 1
122 1 5 A H1' 1 5 A H8 3.000 2.500 5.000 3.886 3.886 3.886 . 0 0 "[ ]" 1
123 1 5 A H1' 1 6 U H6 3.000 2.500 5.000 5.019 5.019 5.019 0.019 1 0 "[ ]" 1
124 1 7 A H1' 1 8 A H8 2.000 . 4.500 3.543 3.543 3.543 . 0 0 "[ ]" 1
125 1 8 A H2 1 9 G H1' 2.000 . 4.000 4.060 4.060 4.060 0.060 1 0 "[ ]" 1
126 2 4 U H1' 2 5 A H8 3.000 2.500 6.000 6.009 6.009 6.009 0.009 1 0 "[ ]" 1
127 1 10 C H1' 1 10 C H6 3.000 2.500 5.000 3.741 3.741 3.741 . 0 0 "[ ]" 1
128 2 6 C H1' 2 7 C H6 3.000 2.500 5.000 5.011 5.011 5.011 0.011 1 0 "[ ]" 1
129 2 5 A H1' 2 5 A H2 3.000 2.500 6.000 4.796 4.796 4.796 . 0 0 "[ ]" 1
130 1 7 A H2 1 8 A H1' 2.000 . 4.000 3.946 3.946 3.946 . 0 0 "[ ]" 1
131 1 11 U H3 2 1 G H1 4.000 3.000 5.000 3.935 3.935 3.935 . 0 0 "[ ]" 1
132 1 11 U H3 2 3 G H1 4.000 3.000 5.000 4.199 4.199 4.199 . 0 0 "[ ]" 1
133 1 9 G H1 2 3 G H1 4.000 3.000 5.000 4.470 4.470 4.470 . 0 0 "[ ]" 1
134 2 3 G H1 2 4 U H3 3.000 . 4.500 4.350 4.350 4.350 . 0 0 "[ ]" 1
135 1 1 G H1 1 2 G H1 3.000 . 4.500 4.509 4.509 4.509 0.009 1 0 "[ ]" 1
136 1 2 G H8 1 3 U H6 3.000 2.500 6.000 3.966 3.966 3.966 . 0 0 "[ ]" 1
137 1 3 U H6 1 4 A H8 3.000 2.500 6.000 4.608 4.608 4.608 . 0 0 "[ ]" 1
138 1 4 A H8 1 5 A H8 3.000 2.500 6.000 5.136 5.136 5.136 . 0 0 "[ ]" 1
139 1 5 A H8 1 6 U H6 3.000 2.500 6.000 4.842 4.842 4.842 . 0 0 "[ ]" 1
140 2 1 G H8 2 2 A H8 3.000 2.500 6.000 5.735 5.735 5.735 . 0 0 "[ ]" 1
141 2 2 A H8 2 3 G H8 3.000 2.500 6.000 3.846 3.846 3.846 . 0 0 "[ ]" 1
142 2 3 G H8 2 4 U H6 3.000 2.500 6.000 3.911 3.911 3.911 . 0 0 "[ ]" 1
143 2 5 A H8 2 6 C H6 3.000 2.500 6.000 5.410 5.410 5.410 . 0 0 "[ ]" 1
144 1 8 A H8 1 9 G H8 3.000 2.500 6.000 5.004 5.004 5.004 . 0 0 "[ ]" 1
145 1 11 U H6 1 12 C H5 3.000 2.500 6.000 3.475 3.475 3.475 . 0 0 "[ ]" 1
146 2 3 G H8 2 4 U H5 3.000 2.500 6.000 2.967 2.967 2.967 . 0 0 "[ ]" 1
147 1 5 A H8 1 6 U H5 3.000 2.500 6.000 3.210 3.210 3.210 . 0 0 "[ ]" 1
148 2 5 A H8 2 6 C H5 3.000 2.500 6.000 4.030 4.030 4.030 . 0 0 "[ ]" 1
149 1 2 G H8 1 3 U H5 3.000 2.500 6.000 3.545 3.545 3.545 . 0 0 "[ ]" 1
150 2 5 A H2' 2 6 C H5 2.000 . 4.000 3.200 3.200 3.200 . 0 0 "[ ]" 1
151 1 2 G H3' 1 3 U H5 3.000 2.500 5.000 3.274 3.274 3.274 . 0 0 "[ ]" 1
152 1 2 G H2' 1 3 U H5 3.000 2.500 6.000 3.989 3.989 3.989 . 0 0 "[ ]" 1
153 1 6 U H2' 1 6 U H5 3.000 2.500 5.000 4.379 4.379 4.379 . 0 0 "[ ]" 1
154 1 12 C H3' 1 12 C H5 3.000 2.500 5.000 4.260 4.260 4.260 . 0 0 "[ ]" 1
155 1 11 U H3' 1 12 C H5 3.000 2.500 5.000 3.754 3.754 3.754 . 0 0 "[ ]" 1
156 1 11 U H2' 1 12 C H5 2.000 . 4.000 3.461 3.461 3.461 . 0 0 "[ ]" 1
157 1 9 G H2' 1 10 C H5 2.000 . 4.000 2.455 2.455 2.455 . 0 0 "[ ]" 1
158 2 3 G H2' 2 4 U H5 2.000 . 4.000 4.022 4.022 4.022 0.022 1 0 "[ ]" 1
159 2 6 C H2' 2 7 C H5 3.000 2.500 5.000 3.801 3.801 3.801 . 0 0 "[ ]" 1
160 2 3 G H3' 2 4 U H5 3.000 2.500 5.000 3.419 3.419 3.419 . 0 0 "[ ]" 1
161 2 5 A H3' 2 6 C H5 3.000 2.500 6.000 2.468 2.468 2.468 0.032 1 0 "[ ]" 1
162 1 9 G H3' 1 10 C H5 2.000 . 4.000 3.792 3.792 3.792 . 0 0 "[ ]" 1
163 1 10 C H2' 1 11 U H5 3.000 2.500 5.000 2.468 2.468 2.468 0.032 1 0 "[ ]" 1
164 1 10 C H3' 1 11 U H5 3.000 2.500 5.000 3.062 3.062 3.062 . 0 0 "[ ]" 1
165 2 6 C H3' 2 7 C H5 3.000 2.500 5.000 3.264 3.264 3.264 . 0 0 "[ ]" 1
166 2 5 A H1' 2 6 C H5 3.000 2.500 6.000 5.332 5.332 5.332 . 0 0 "[ ]" 1
167 1 4 A H2 1 6 U H5 6.000 5.000 66.000 8.113 8.113 8.113 . 0 0 "[ ]" 1
168 1 6 U H1' 1 8 A H8 6.000 5.000 66.000 8.331 8.331 8.331 . 0 0 "[ ]" 1
169 1 4 A H8 1 6 U H5 6.000 5.000 66.000 7.873 7.873 7.873 . 0 0 "[ ]" 1
170 1 4 A H2' 1 6 U H5 6.000 5.000 66.000 5.483 5.483 5.483 . 0 0 "[ ]" 1
171 1 6 U H5' 1 7 A H2 6.000 5.000 66.000 8.316 8.316 8.316 . 0 0 "[ ]" 1
172 1 6 U H5'' 1 7 A H2 6.000 5.000 66.000 9.463 9.463 9.463 . 0 0 "[ ]" 1
173 1 2 G H8 1 3 U H3' 6.000 5.000 66.000 6.218 6.218 6.218 . 0 0 "[ ]" 1
174 2 4 U H3' 2 5 A H3' 6.000 5.000 66.000 4.998 4.998 4.998 0.002 1 0 "[ ]" 1
175 1 4 A H2 1 5 A H2 6.000 5.000 66.000 5.151 5.151 5.151 . 0 0 "[ ]" 1
176 1 5 A H2 2 3 G H3' 6.000 5.000 66.000 7.920 7.920 7.920 . 0 0 "[ ]" 1
177 1 5 A H2 2 4 U H6 6.000 5.000 66.000 6.912 6.912 6.912 . 0 0 "[ ]" 1
178 1 5 A H2 2 4 U H5 6.000 5.000 66.000 4.974 4.974 4.974 0.026 1 0 "[ ]" 1
179 1 4 A H2 1 5 A H8 6.000 5.000 66.000 5.508 5.508 5.508 . 0 0 "[ ]" 1
180 1 4 A H2 1 5 A H2' 6.000 5.000 66.000 6.218 6.218 6.218 . 0 0 "[ ]" 1
181 1 5 A H1' 1 6 U H5 6.000 5.000 66.000 4.986 4.986 4.986 0.014 1 0 "[ ]" 1
182 1 6 U H1' 1 7 A H8 6.000 5.000 66.000 4.988 4.988 4.988 0.012 1 0 "[ ]" 1
183 1 5 A H2 1 6 U H5 6.000 5.000 66.000 7.528 7.528 7.528 . 0 0 "[ ]" 1
184 1 6 U H5 2 4 U H5 6.000 5.000 66.000 12.390 12.390 12.390 . 0 0 "[ ]" 1
185 1 7 A H2 1 8 A H8 6.000 5.000 66.000 5.838 5.838 5.838 . 0 0 "[ ]" 1
186 1 7 A H2 1 8 A H2' 6.000 5.000 66.000 6.412 6.412 6.412 . 0 0 "[ ]" 1
187 1 7 A H2 1 9 G H8 6.000 5.000 66.000 7.164 7.164 7.164 . 0 0 "[ ]" 1
188 1 8 A H1' 1 9 G H1' 6.000 5.000 66.000 5.774 5.774 5.774 . 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 19
_Distance_constraint_stats_list.Viol_total 0.384
_Distance_constraint_stats_list.Viol_max 0.053
_Distance_constraint_stats_list.Viol_rms 0.0160
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0153
_Distance_constraint_stats_list.Viol_average_violations_only 0.0202
_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 0.107 0.053 1 0 "[ ]"
1 2 G 0.040 0.027 1 0 "[ ]"
1 9 G 0.079 0.049 1 0 "[ ]"
1 10 C 0.088 0.045 1 0 "[ ]"
1 11 U 0.036 0.033 1 0 "[ ]"
1 12 C 0.033 0.017 1 0 "[ ]"
2 1 G 0.033 0.017 1 0 "[ ]"
2 2 A 0.036 0.033 1 0 "[ ]"
2 3 G 0.088 0.045 1 0 "[ ]"
2 4 U 0.079 0.049 1 0 "[ ]"
2 6 C 0.040 0.027 1 0 "[ ]"
2 7 C 0.107 0.053 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 1.777 1.777 1.777 0.023 1 0 "[ ]" 2
2 1 1 G H21 2 7 C O2 2.000 . 2.100 2.122 2.122 2.122 0.022 1 0 "[ ]" 2
3 1 1 G O6 2 7 C H41 1.700 . 1.800 1.853 1.853 1.853 0.053 1 0 "[ ]" 2
4 1 1 G H21 2 7 C N3 3.000 2.900 3.100 3.109 3.109 3.109 0.009 1 0 "[ ]" 2
5 1 2 G H1 2 6 C N3 1.900 . 2.000 1.773 1.773 1.773 0.027 1 0 "[ ]" 2
6 1 2 G H21 2 6 C O2 2.000 . 2.100 2.099 2.099 2.099 . 0 0 "[ ]" 2
7 1 2 G O6 2 6 C H41 1.700 . 1.800 1.805 1.805 1.805 0.005 1 0 "[ ]" 2
8 1 2 G H21 2 6 C N3 3.000 2.900 3.100 3.109 3.109 3.109 0.009 1 0 "[ ]" 2
9 1 10 C N3 2 3 G H1 1.900 . 2.000 1.782 1.782 1.782 0.018 1 0 "[ ]" 2
10 1 10 C O2 2 3 G H21 2.000 . 2.100 1.855 1.855 1.855 0.045 1 0 "[ ]" 2
11 1 10 C H41 2 3 G O6 1.700 . 1.800 1.586 1.586 1.586 0.014 1 0 "[ ]" 2
12 1 10 C N3 2 3 G H21 3.000 2.900 3.100 2.889 2.889 2.889 0.011 1 0 "[ ]" 2
13 1 12 C N3 2 1 G H1 1.900 . 2.000 1.788 1.788 1.788 0.012 1 0 "[ ]" 2
14 1 12 C O2 2 1 G H21 2.000 . 2.100 1.883 1.883 1.883 0.017 1 0 "[ ]" 2
15 1 12 C H41 2 1 G O6 1.700 . 1.800 1.643 1.643 1.643 . 0 0 "[ ]" 2
16 1 12 C N3 2 1 G H21 3.000 2.900 3.100 3.104 3.104 3.104 0.004 1 0 "[ ]" 2
17 1 11 U H3 2 2 A N1 1.900 . 2.000 1.977 1.977 1.977 . 0 0 "[ ]" 2
18 1 11 U O4 2 2 A H61 1.800 . 1.900 1.667 1.667 1.667 0.033 1 0 "[ ]" 2
19 1 11 U O2 2 2 A H2 3.200 3.100 3.300 3.251 3.251 3.251 . 0 0 "[ ]" 2
20 1 11 U H3 2 2 A H2 2.900 2.800 3.000 3.004 3.004 3.004 0.004 1 0 "[ ]" 2
21 1 9 G O6 2 4 U H3 1.900 . 2.000 2.010 2.010 2.010 0.010 1 0 "[ ]" 2
22 1 9 G H1 2 4 U O2 1.800 . 1.900 1.920 1.920 1.920 0.020 1 0 "[ ]" 2
23 1 9 G O6 2 4 U O2 3.700 3.600 3.800 3.551 3.551 3.551 0.049 1 0 "[ ]" 2
24 1 9 G N1 2 4 U N3 3.700 3.600 3.800 3.700 3.700 3.700 . 0 0 "[ ]" 2
25 1 9 G H1 2 4 U H3 2.600 2.500 2.700 2.640 2.640 2.640 . 0 0 "[ ]" 2
stop_
save_
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