NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
384150 |
1kaj   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1kaj
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 241
_Distance_constraint_stats_list.Viol_count 44
_Distance_constraint_stats_list.Viol_total 1.738
_Distance_constraint_stats_list.Viol_max 0.187
_Distance_constraint_stats_list.Viol_rms 0.0231
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0072
_Distance_constraint_stats_list.Viol_average_violations_only 0.0395
_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 0.031 0.015 1 0 "[ ]"
1 2 G 0.071 0.031 1 0 "[ ]"
1 3 C 0.054 0.031 1 0 "[ ]"
1 4 G 0.026 0.016 1 0 "[ ]"
1 5 C 0.038 0.028 1 0 "[ ]"
1 6 A 0.073 0.045 1 0 "[ ]"
1 7 G 0.141 0.081 1 0 "[ ]"
1 8 U 0.015 0.015 1 0 "[ ]"
1 9 G 0.040 0.026 1 0 "[ ]"
1 10 G 0.040 0.026 1 0 "[ ]"
1 11 G 0.000 0.000 . 0 "[ ]"
1 12 C 0.071 0.059 1 0 "[ ]"
1 13 U 0.139 0.069 1 0 "[ ]"
1 14 A 0.143 0.069 1 0 "[ ]"
1 15 G 0.276 0.187 1 0 "[ ]"
1 16 C 0.028 0.015 1 0 "[ ]"
1 17 G 0.047 0.022 1 0 "[ ]"
1 18 C 0.073 0.051 1 0 "[ ]"
1 19 C 0.062 0.051 1 0 "[ ]"
1 20 A 0.405 0.152 1 0 "[ ]"
1 21 C 0.361 0.148 1 0 "[ ]"
1 22 U 0.215 0.102 1 0 "[ ]"
1 23 C 0.130 0.045 1 0 "[ ]"
1 24 A 0.056 0.035 1 0 "[ ]"
1 25 A 0.058 0.043 1 0 "[ ]"
1 26 A 0.130 0.050 1 0 "[ ]"
1 27 A 0.087 0.050 1 0 "[ ]"
1 28 G 0.000 0.000 . 0 "[ ]"
1 29 C 0.011 0.011 1 0 "[ ]"
1 30 C 0.036 0.025 1 0 "[ ]"
1 31 C 0.025 0.025 1 0 "[ ]"
1 32 G 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 H1' 1 1 G H8 2.000 . 4.000 3.902 3.902 3.902 . 0 0 "[ ]" 1
2 1 1 G H2' 1 1 G H8 2.500 2.500 5.000 3.426 3.426 3.426 . 0 0 "[ ]" 1
3 1 1 G H3' 1 1 G H8 2.000 . 4.000 2.122 2.122 2.122 . 0 0 "[ ]" 1
4 1 1 G H1' 1 2 G H8 2.000 . 5.000 5.015 5.015 5.015 0.015 1 0 "[ ]" 1
5 1 1 G H2' 1 2 G H8 1.800 . 3.000 2.550 2.550 2.550 . 0 0 "[ ]" 1
6 1 1 G H8 1 2 G H8 3.500 3.500 6.000 3.494 3.494 3.494 0.006 1 0 "[ ]" 1
7 1 1 G H1 1 2 G H1 3.200 3.200 4.500 4.192 4.192 4.192 . 0 0 "[ ]" 1
8 1 1 G H3' 1 2 G H8 2.000 . 4.000 2.876 2.876 2.876 . 0 0 "[ ]" 1
9 1 1 G H1' 1 20 A H2 2.000 . 4.000 4.010 4.010 4.010 0.010 1 0 "[ ]" 1
10 1 2 G H1' 1 2 G H8 2.000 . 4.000 3.835 3.835 3.835 . 0 0 "[ ]" 1
11 1 2 G H2' 1 2 G H8 2.500 2.500 5.000 3.759 3.759 3.759 . 0 0 "[ ]" 1
12 1 2 G H3' 1 2 G H8 2.000 . 4.000 2.668 2.668 2.668 . 0 0 "[ ]" 1
13 1 2 G H1' 1 3 C H6 2.000 . 5.000 4.775 4.775 4.775 . 0 0 "[ ]" 1
14 1 2 G H2' 1 3 C H6 1.800 . 3.000 2.096 2.096 2.096 . 0 0 "[ ]" 1
15 1 2 G H8 1 3 C H5 2.000 . 4.000 3.213 3.213 3.213 . 0 0 "[ ]" 1
16 1 2 G H3' 1 3 C H6 2.000 . 4.000 3.310 3.310 3.310 . 0 0 "[ ]" 1
17 1 2 G H1' 1 3 C H5 2.500 2.500 5.000 5.031 5.031 5.031 0.031 1 0 "[ ]" 1
18 1 2 G H1 1 17 G H1 3.200 3.200 4.500 4.175 4.175 4.175 . 0 0 "[ ]" 1
19 1 3 C H1' 1 3 C H6 2.000 . 4.000 3.626 3.626 3.626 . 0 0 "[ ]" 1
20 1 3 C H2' 1 3 C H6 2.500 2.500 5.000 3.731 3.731 3.731 . 0 0 "[ ]" 1
21 1 3 C H3' 1 3 C H6 2.000 . 4.000 2.510 2.510 2.510 . 0 0 "[ ]" 1
22 1 3 C H1' 1 4 G H8 2.000 . 5.000 4.852 4.852 4.852 . 0 0 "[ ]" 1
23 1 3 C H2' 1 4 G H8 1.800 . 3.000 2.189 2.189 2.189 . 0 0 "[ ]" 1
24 1 3 C H3' 1 4 G H8 2.000 . 4.000 3.265 3.265 3.265 . 0 0 "[ ]" 1
25 1 3 C H5 1 4 G H8 3.000 3.000 5.500 5.516 5.516 5.516 0.016 1 0 "[ ]" 1
26 1 4 G H1' 1 4 G H8 2.000 . 4.000 3.831 3.831 3.831 . 0 0 "[ ]" 1
27 1 4 G H2' 1 4 G H8 2.500 2.500 5.000 3.787 3.787 3.787 . 0 0 "[ ]" 1
28 1 4 G H3' 1 4 G H8 2.000 . 4.000 2.777 2.777 2.777 . 0 0 "[ ]" 1
29 1 4 G H1' 1 5 C H6 2.000 . 5.000 5.010 5.010 5.010 0.010 1 0 "[ ]" 1
30 1 4 G H2' 1 5 C H6 1.800 . 3.000 2.302 2.302 2.302 . 0 0 "[ ]" 1
31 1 4 G H3' 1 5 C H6 2.000 . 4.000 3.755 3.755 3.755 . 0 0 "[ ]" 1
32 1 4 G H2' 1 5 C H5 2.000 . 4.000 3.582 3.582 3.582 . 0 0 "[ ]" 1
33 1 4 G H1 1 15 G H1 3.200 3.200 4.500 3.542 3.542 3.542 . 0 0 "[ ]" 1
34 1 4 G H1 1 17 G H1 3.200 3.200 4.500 3.665 3.665 3.665 . 0 0 "[ ]" 1
35 1 5 C H1' 1 5 C H6 2.000 . 4.000 3.672 3.672 3.672 . 0 0 "[ ]" 1
36 1 5 C H2' 1 5 C H6 2.500 2.500 5.000 3.566 3.566 3.566 . 0 0 "[ ]" 1
37 1 5 C H3' 1 5 C H6 2.000 . 4.000 2.249 2.249 2.249 . 0 0 "[ ]" 1
38 1 5 C H6 1 6 A H8 2.500 2.500 5.000 4.775 4.775 4.775 . 0 0 "[ ]" 1
39 1 5 C H1' 1 6 A H8 2.500 2.500 5.000 5.028 5.028 5.028 0.028 1 0 "[ ]" 1
40 1 5 C H2' 1 6 A H8 1.800 . 3.000 2.369 2.369 2.369 . 0 0 "[ ]" 1
41 1 5 C H3' 1 6 A H8 2.000 . 4.000 3.448 3.448 3.448 . 0 0 "[ ]" 1
42 1 6 A H1' 1 6 A H8 2.000 . 4.000 3.651 3.651 3.651 . 0 0 "[ ]" 1
43 1 6 A H2' 1 6 A H8 2.500 2.500 5.000 4.293 4.293 4.293 . 0 0 "[ ]" 1
44 1 6 A H3' 1 6 A H8 2.000 . 4.000 3.328 3.328 3.328 . 0 0 "[ ]" 1
45 1 6 A H2 1 14 A H2 2.000 . 4.000 3.247 3.247 3.247 . 0 0 "[ ]" 1
46 1 6 A H1' 1 7 G H8 2.500 2.500 5.000 4.806 4.806 4.806 . 0 0 "[ ]" 1
47 1 6 A H3' 1 7 G H8 2.000 . 4.000 2.895 2.895 2.895 . 0 0 "[ ]" 1
48 1 6 A H2' 1 7 G H8 1.800 . 3.000 2.242 2.242 2.242 . 0 0 "[ ]" 1
49 1 6 A H2 1 7 G H1' 2.000 . 4.500 2.611 2.611 2.611 . 0 0 "[ ]" 1
50 1 6 A H8 1 7 G H8 2.500 2.500 5.000 5.045 5.045 5.045 0.045 1 0 "[ ]" 1
51 1 6 A H2 1 15 G H1' 3.500 3.500 6.500 4.681 4.681 4.681 . 0 0 "[ ]" 1
52 1 7 G H1' 1 7 G H8 2.000 . 4.000 3.721 3.721 3.721 . 0 0 "[ ]" 1
53 1 7 G H2' 1 7 G H8 2.000 . 4.000 4.081 4.081 4.081 0.081 1 0 "[ ]" 1
54 1 7 G H3' 1 7 G H8 2.000 . 4.000 3.163 3.163 3.163 . 0 0 "[ ]" 1
55 1 7 G H1' 1 8 U H6 2.500 2.500 5.000 5.015 5.015 5.015 0.015 1 0 "[ ]" 1
56 1 7 G H8 1 8 U H6 2.500 2.500 5.000 4.854 4.854 4.854 . 0 0 "[ ]" 1
57 1 8 U H1' 1 8 U H6 2.000 . 4.000 3.610 3.610 3.610 . 0 0 "[ ]" 1
58 1 8 U H2' 1 8 U H6 2.000 . 4.000 3.610 3.610 3.610 . 0 0 "[ ]" 1
59 1 8 U H3' 1 8 U H6 2.000 . 4.000 2.900 2.900 2.900 . 0 0 "[ ]" 1
60 1 9 G H1' 1 9 G H8 2.000 . 4.000 3.906 3.906 3.906 . 0 0 "[ ]" 1
61 1 9 G H2' 1 9 G H8 2.500 2.500 5.000 3.317 3.317 3.317 . 0 0 "[ ]" 1
62 1 9 G H3' 1 9 G H8 2.000 . 4.000 2.323 2.323 2.323 . 0 0 "[ ]" 1
63 1 9 G H1' 1 10 G H8 2.000 . 5.000 5.014 5.014 5.014 0.014 1 0 "[ ]" 1
64 1 9 G H2' 1 10 G H8 1.800 . 3.000 2.370 2.370 2.370 . 0 0 "[ ]" 1
65 1 9 G H1 1 10 G H1 3.200 3.200 4.500 4.181 4.181 4.181 . 0 0 "[ ]" 1
66 1 9 G H3' 1 10 G H8 2.000 . 4.000 3.065 3.065 3.065 . 0 0 "[ ]" 1
67 1 9 G H8 1 10 G H8 3.500 3.500 6.000 3.695 3.695 3.695 . 0 0 "[ ]" 1
68 1 10 G H1' 1 10 G H8 2.000 . 4.000 3.858 3.858 3.858 . 0 0 "[ ]" 1
69 1 10 G H2' 1 10 G H8 2.500 2.500 5.000 3.653 3.653 3.653 . 0 0 "[ ]" 1
70 1 10 G H3' 1 10 G H8 2.000 . 4.000 2.628 2.628 2.628 . 0 0 "[ ]" 1
71 1 10 G H1' 1 11 G H8 2.000 . 5.000 4.982 4.982 4.982 . 0 0 "[ ]" 1
72 1 10 G H2' 1 11 G H8 2.000 . 4.000 2.238 2.238 2.238 . 0 0 "[ ]" 1
73 1 10 G H3' 1 11 G H8 2.000 . 4.000 3.443 3.443 3.443 . 0 0 "[ ]" 1
74 1 10 G H8 1 11 G H8 2.500 2.500 5.000 4.775 4.775 4.775 . 0 0 "[ ]" 1
75 1 10 G H1 1 11 G H1 3.200 3.200 4.500 4.366 4.366 4.366 . 0 0 "[ ]" 1
76 1 11 G H1' 1 11 G H8 2.000 . 4.000 3.824 3.824 3.824 . 0 0 "[ ]" 1
77 1 11 G H2' 1 11 G H8 2.500 2.500 5.000 3.824 3.824 3.824 . 0 0 "[ ]" 1
78 1 11 G H3' 1 11 G H8 2.000 . 4.000 2.741 2.741 2.741 . 0 0 "[ ]" 1
79 1 11 G H1' 1 12 C H6 2.000 . 5.000 4.963 4.963 4.963 . 0 0 "[ ]" 1
80 1 11 G H2' 1 12 C H6 1.800 . 3.000 2.342 2.342 2.342 . 0 0 "[ ]" 1
81 1 11 G H3' 1 12 C H6 2.000 . 4.000 3.180 3.180 3.180 . 0 0 "[ ]" 1
82 1 11 G H8 1 12 C H6 3.500 3.500 6.000 4.549 4.549 4.549 . 0 0 "[ ]" 1
83 1 11 G H1 1 28 G H1 3.200 3.200 4.500 3.258 3.258 3.258 . 0 0 "[ ]" 1
84 1 12 C H1' 1 12 C H6 2.000 . 4.000 3.681 3.681 3.681 . 0 0 "[ ]" 1
85 1 12 C H2' 1 12 C H6 2.500 2.500 5.000 3.387 3.387 3.387 . 0 0 "[ ]" 1
86 1 12 C H3' 1 12 C H6 2.000 . 4.000 2.601 2.601 2.601 . 0 0 "[ ]" 1
87 1 12 C H1' 1 13 U H6 2.000 . 5.000 5.012 5.012 5.012 0.012 1 0 "[ ]" 1
88 1 12 C H2' 1 13 U H6 1.800 . 3.000 2.296 2.296 2.296 . 0 0 "[ ]" 1
89 1 12 C H6 1 13 U H6 2.500 2.500 5.000 4.128 4.128 4.128 . 0 0 "[ ]" 1
90 1 12 C H3' 1 13 U H6 2.000 . 4.000 3.140 3.140 3.140 . 0 0 "[ ]" 1
91 1 12 C H6 1 13 U H5 2.500 2.500 5.000 3.744 3.744 3.744 . 0 0 "[ ]" 1
92 1 12 C H2' 1 13 U H5 2.000 . 4.000 4.059 4.059 4.059 0.059 1 0 "[ ]" 1
93 1 12 C H3' 1 13 U H5 2.500 2.500 4.500 3.810 3.810 3.810 . 0 0 "[ ]" 1
94 1 13 U H1' 1 13 U H6 3.000 3.000 6.000 3.404 3.404 3.404 . 0 0 "[ ]" 1
95 1 13 U H2' 1 13 U H6 2.500 2.500 5.000 4.197 4.197 4.197 . 0 0 "[ ]" 1
96 1 13 U H3' 1 13 U H6 2.000 . 4.000 3.400 3.400 3.400 . 0 0 "[ ]" 1
97 1 13 U H1' 1 14 A H8 2.500 2.500 5.000 5.069 5.069 5.069 0.069 1 0 "[ ]" 1
98 1 13 U H2' 1 14 A H8 2.000 . 4.000 2.991 2.991 2.991 . 0 0 "[ ]" 1
99 1 13 U H3' 1 14 A H8 2.000 . 4.000 2.542 2.542 2.542 . 0 0 "[ ]" 1
100 1 13 U H6 1 14 A H8 2.500 2.500 5.000 4.324 4.324 4.324 . 0 0 "[ ]" 1
101 1 13 U H5 1 14 A H8 3.500 3.500 6.000 4.672 4.672 4.672 . 0 0 "[ ]" 1
102 1 14 A H1' 1 14 A H8 2.000 . 4.000 3.590 3.590 3.590 . 0 0 "[ ]" 1
103 1 14 A H2' 1 14 A H8 2.500 2.500 5.000 4.357 4.357 4.357 . 0 0 "[ ]" 1
104 1 14 A H3' 1 14 A H8 2.000 . 4.000 3.525 3.525 3.525 . 0 0 "[ ]" 1
105 1 14 A H1' 1 15 G H8 2.500 2.500 5.000 5.016 5.016 5.016 0.016 1 0 "[ ]" 1
106 1 14 A H2' 1 15 G H8 2.000 . 4.000 2.546 2.546 2.546 . 0 0 "[ ]" 1
107 1 14 A H3' 1 15 G H8 2.000 . 4.000 2.846 2.846 2.846 . 0 0 "[ ]" 1
108 1 14 A H8 1 15 G H8 2.500 2.500 5.000 5.059 5.059 5.059 0.059 1 0 "[ ]" 1
109 1 14 A H2 1 15 G H1' 2.000 . 4.000 2.812 2.812 2.812 . 0 0 "[ ]" 1
110 1 14 A H2 1 15 G H8 3.000 3.000 5.500 4.472 4.472 4.472 . 0 0 "[ ]" 1
111 1 15 G H1' 1 15 G H8 2.000 . 4.000 3.651 3.651 3.651 . 0 0 "[ ]" 1
112 1 15 G H2' 1 15 G H8 2.000 . 4.000 4.187 4.187 4.187 0.187 1 0 "[ ]" 1
113 1 15 G H3' 1 15 G H8 2.000 . 4.000 3.304 3.304 3.304 . 0 0 "[ ]" 1
114 1 15 G H1' 1 16 C H6 2.000 . 5.000 5.015 5.015 5.015 0.015 1 0 "[ ]" 1
115 1 15 G H2' 1 16 C H6 1.800 . 3.000 2.329 2.329 2.329 . 0 0 "[ ]" 1
116 1 15 G H3' 1 16 C H6 2.000 . 4.000 3.290 3.290 3.290 . 0 0 "[ ]" 1
117 1 15 G H8 1 16 C H5 2.500 2.500 5.000 4.607 4.607 4.607 . 0 0 "[ ]" 1
118 1 15 G H2' 1 16 C H5 2.000 . 4.000 3.649 3.649 3.649 . 0 0 "[ ]" 1
119 1 16 C H1' 1 16 C H6 2.000 . 4.000 3.625 3.625 3.625 . 0 0 "[ ]" 1
120 1 16 C H2' 1 16 C H6 2.500 2.500 5.000 3.733 3.733 3.733 . 0 0 "[ ]" 1
121 1 16 C H3' 1 16 C H6 2.000 . 4.000 2.535 2.535 2.535 . 0 0 "[ ]" 1
122 1 16 C H1' 1 17 G H8 2.000 . 5.000 4.980 4.980 4.980 . 0 0 "[ ]" 1
123 1 16 C H2' 1 17 G H8 1.800 . 3.000 2.251 2.251 2.251 . 0 0 "[ ]" 1
124 1 16 C H3' 1 17 G H8 2.000 . 4.000 3.346 3.346 3.346 . 0 0 "[ ]" 1
125 1 16 C H6 1 17 G H8 2.500 2.500 5.000 5.013 5.013 5.013 0.013 1 0 "[ ]" 1
126 1 17 G H1' 1 17 G H8 2.000 . 4.000 3.840 3.840 3.840 . 0 0 "[ ]" 1
127 1 17 G H2' 1 17 G H8 2.500 2.500 5.000 3.781 3.781 3.781 . 0 0 "[ ]" 1
128 1 17 G H3' 1 17 G H8 2.000 . 4.000 2.686 2.686 2.686 . 0 0 "[ ]" 1
129 1 17 G H1' 1 18 C H6 2.000 . 5.000 5.022 5.022 5.022 0.022 1 0 "[ ]" 1
130 1 17 G H2' 1 18 C H6 1.800 . 3.000 2.256 2.256 2.256 . 0 0 "[ ]" 1
131 1 17 G H3' 1 18 C H6 2.000 . 4.000 3.332 3.332 3.332 . 0 0 "[ ]" 1
132 1 17 G H2' 1 18 C H5 2.000 . 4.000 3.019 3.019 3.019 . 0 0 "[ ]" 1
133 1 17 G H8 1 18 C H5 2.500 2.500 5.000 3.741 3.741 3.741 . 0 0 "[ ]" 1
134 1 18 C H1' 1 18 C H6 2.000 . 4.000 3.616 3.616 3.616 . 0 0 "[ ]" 1
135 1 18 C H2' 1 18 C H6 2.500 2.500 5.000 3.770 3.770 3.770 . 0 0 "[ ]" 1
136 1 18 C H3' 1 18 C H6 2.000 . 4.000 2.630 2.630 2.630 . 0 0 "[ ]" 1
137 1 18 C H1' 1 19 C H6 2.000 . 5.000 5.051 5.051 5.051 0.051 1 0 "[ ]" 1
138 1 18 C H2' 1 19 C H6 1.800 . 3.000 2.363 2.363 2.363 . 0 0 "[ ]" 1
139 1 18 C H3' 1 19 C H6 2.000 . 4.000 3.553 3.553 3.553 . 0 0 "[ ]" 1
140 1 18 C H5 1 19 C H5 2.500 2.500 5.000 5.001 5.001 5.001 0.001 1 0 "[ ]" 1
141 1 19 C H1' 1 19 C H6 2.000 . 4.000 3.657 3.657 3.657 . 0 0 "[ ]" 1
142 1 19 C H2' 1 19 C H6 2.500 2.500 5.000 3.612 3.612 3.612 . 0 0 "[ ]" 1
143 1 19 C H3' 1 19 C H6 2.000 . 4.000 2.379 2.379 2.379 . 0 0 "[ ]" 1
144 1 19 C H1' 1 20 A H8 2.000 . 4.500 4.510 4.510 4.510 0.010 1 0 "[ ]" 1
145 1 19 C H2' 1 20 A H8 1.800 . 3.000 2.519 2.519 2.519 . 0 0 "[ ]" 1
146 1 19 C H3' 1 20 A H8 2.000 . 4.000 3.828 3.828 3.828 . 0 0 "[ ]" 1
147 1 19 C H6 1 20 A H8 2.500 2.500 5.000 4.373 4.373 4.373 . 0 0 "[ ]" 1
148 1 20 A H1' 1 20 A H8 2.000 . 4.000 3.660 3.660 3.660 . 0 0 "[ ]" 1
149 1 20 A H2' 1 20 A H8 2.500 2.500 5.000 4.228 4.228 4.228 . 0 0 "[ ]" 1
150 1 20 A H3' 1 20 A H8 1.800 . 3.000 3.152 3.152 3.152 0.152 1 0 "[ ]" 1
151 1 20 A H1' 1 20 A H2 3.000 3.000 6.000 4.862 4.862 4.862 . 0 0 "[ ]" 1
152 1 20 A H1' 1 21 C H6 2.000 . 5.000 4.508 4.508 4.508 . 0 0 "[ ]" 1
153 1 20 A H2' 1 21 C H6 1.800 . 3.000 1.898 1.898 1.898 . 0 0 "[ ]" 1
154 1 20 A H3' 1 21 C H6 2.000 . 4.000 2.832 2.832 2.832 . 0 0 "[ ]" 1
155 1 20 A H8 1 21 C H6 2.500 2.500 5.000 4.932 4.932 4.932 . 0 0 "[ ]" 1
156 1 20 A H1' 1 21 C H5 2.000 . 4.500 4.648 4.648 4.648 0.148 1 0 "[ ]" 1
157 1 20 A H8 1 21 C H5 2.500 2.500 5.000 3.161 3.161 3.161 . 0 0 "[ ]" 1
158 1 20 A H2 1 21 C H1' 1.800 . 3.000 3.004 3.004 3.004 0.004 1 0 "[ ]" 1
159 1 20 A H2 1 21 C H2' 3.000 3.000 6.000 5.568 5.568 5.568 . 0 0 "[ ]" 1
160 1 20 A H2 1 21 C H3' 3.000 3.000 6.000 6.080 6.080 6.080 0.080 1 0 "[ ]" 1
161 1 21 C H1' 1 21 C H6 2.000 . 4.000 3.571 3.571 3.571 . 0 0 "[ ]" 1
162 1 21 C H2' 1 21 C H6 2.500 2.500 5.000 3.883 3.883 3.883 . 0 0 "[ ]" 1
163 1 21 C H3' 1 21 C H6 1.800 . 3.000 2.607 2.607 2.607 . 0 0 "[ ]" 1
164 1 21 C H1' 1 22 U H6 2.500 2.500 5.000 5.102 5.102 5.102 0.102 1 0 "[ ]" 1
165 1 21 C H2' 1 22 U H6 1.800 . 3.000 2.497 2.497 2.497 . 0 0 "[ ]" 1
166 1 21 C H3' 1 22 U H6 2.000 . 4.000 2.756 2.756 2.756 . 0 0 "[ ]" 1
167 1 21 C H5 1 22 U H5 2.000 . 4.000 4.027 4.027 4.027 0.027 1 0 "[ ]" 1
168 1 21 C H6 1 22 U H6 3.000 3.000 5.500 4.757 4.757 4.757 . 0 0 "[ ]" 1
169 1 21 C H2' 1 22 U H5 2.500 2.500 5.000 3.567 3.567 3.567 . 0 0 "[ ]" 1
170 1 22 U H1' 1 22 U H6 2.000 . 4.000 3.611 3.611 3.611 . 0 0 "[ ]" 1
171 1 22 U H2' 1 22 U H6 1.800 . 3.000 3.045 3.045 3.045 0.045 1 0 "[ ]" 1
172 1 22 U H3' 1 22 U H6 2.000 . 4.500 4.541 4.541 4.541 0.041 1 0 "[ ]" 1
173 1 22 U H1' 1 23 C H6 3.500 3.500 6.000 4.614 4.614 4.614 . 0 0 "[ ]" 1
174 1 22 U H2' 1 23 C H6 1.800 . 3.000 2.425 2.425 2.425 . 0 0 "[ ]" 1
175 1 23 C H1' 1 23 C H6 2.000 . 4.000 3.712 3.712 3.712 . 0 0 "[ ]" 1
176 1 23 C H2' 1 23 C H6 1.800 . 3.000 3.045 3.045 3.045 0.045 1 0 "[ ]" 1
177 1 23 C H3' 1 23 C H6 2.500 2.500 5.000 2.471 2.471 2.471 0.029 1 0 "[ ]" 1
178 1 23 C H1' 1 24 A H8 3.500 3.500 6.000 4.107 4.107 4.107 . 0 0 "[ ]" 1
179 1 23 C H2' 1 24 A H8 1.800 . 3.000 2.026 2.026 2.026 . 0 0 "[ ]" 1
180 1 23 C H3' 1 24 A H8 2.000 . 4.000 4.020 4.020 4.020 0.020 1 0 "[ ]" 1
181 1 23 C H6 1 24 A H8 2.500 2.500 5.000 5.035 5.035 5.035 0.035 1 0 "[ ]" 1
182 1 24 A H1' 1 24 A H8 2.000 . 4.000 3.925 3.925 3.925 . 0 0 "[ ]" 1
183 1 24 A H2' 1 24 A H8 2.000 . 4.000 2.520 2.520 2.520 . 0 0 "[ ]" 1
184 1 24 A H3' 1 24 A H8 3.500 3.500 6.000 4.592 4.592 4.592 . 0 0 "[ ]" 1
185 1 24 A H1' 1 25 A H8 2.500 2.500 5.000 3.765 3.765 3.765 . 0 0 "[ ]" 1
186 1 24 A H2' 1 25 A H8 2.000 . 4.000 3.401 3.401 3.401 . 0 0 "[ ]" 1
187 1 24 A H2 1 25 A H1' 2.500 2.500 5.000 3.664 3.664 3.664 . 0 0 "[ ]" 1
188 1 24 A H8 1 25 A H8 2.500 2.500 5.000 4.934 4.934 4.934 . 0 0 "[ ]" 1
189 1 25 A H1' 1 25 A H8 2.000 . 4.000 3.872 3.872 3.872 . 0 0 "[ ]" 1
190 1 25 A H2' 1 25 A H8 1.800 . 3.000 3.015 3.015 3.015 0.015 1 0 "[ ]" 1
191 1 25 A H3' 1 25 A H8 3.500 3.500 6.000 4.813 4.813 4.813 . 0 0 "[ ]" 1
192 1 25 A H1' 1 26 A H8 3.500 3.500 6.500 4.813 4.813 4.813 . 0 0 "[ ]" 1
193 1 25 A H2' 1 26 A H8 2.000 . 4.000 4.043 4.043 4.043 0.043 1 0 "[ ]" 1
194 1 25 A H2 1 26 A H1' 3.500 3.500 6.000 4.511 4.511 4.511 . 0 0 "[ ]" 1
195 1 26 A H1' 1 26 A H8 2.000 . 4.000 3.884 3.884 3.884 . 0 0 "[ ]" 1
196 1 26 A H2' 1 26 A H8 2.000 . 4.000 2.918 2.918 2.918 . 0 0 "[ ]" 1
197 1 26 A H3' 1 26 A H8 3.500 3.500 6.000 4.694 4.694 4.694 . 0 0 "[ ]" 1
198 1 26 A H1' 1 27 A H8 3.500 3.500 6.000 4.992 4.992 4.992 . 0 0 "[ ]" 1
199 1 26 A H2' 1 27 A H8 2.500 2.500 5.000 2.463 2.463 2.463 0.037 1 0 "[ ]" 1
200 1 26 A H8 1 27 A H8 2.500 2.500 5.000 5.050 5.050 5.050 0.050 1 0 "[ ]" 1
201 1 27 A H1' 1 27 A H8 2.500 2.500 5.000 3.924 3.924 3.924 . 0 0 "[ ]" 1
202 1 27 A H2' 1 27 A H8 1.800 . 3.000 2.350 2.350 2.350 . 0 0 "[ ]" 1
203 1 27 A H3' 1 27 A H8 3.500 3.500 6.000 4.554 4.554 4.554 . 0 0 "[ ]" 1
204 1 28 G H1' 1 28 G H8 2.000 . 4.000 3.666 3.666 3.666 . 0 0 "[ ]" 1
205 1 28 G H2' 1 28 G H8 2.000 . 5.000 4.090 4.090 4.090 . 0 0 "[ ]" 1
206 1 28 G H3' 1 28 G H8 2.000 . 4.000 3.695 3.695 3.695 . 0 0 "[ ]" 1
207 1 28 G H1' 1 29 C H6 2.000 . 5.000 4.747 4.747 4.747 . 0 0 "[ ]" 1
208 1 28 G H2' 1 29 C H6 1.800 . 3.000 2.151 2.151 2.151 . 0 0 "[ ]" 1
209 1 28 G H2' 1 29 C H5 2.000 . 4.000 2.824 2.824 2.824 . 0 0 "[ ]" 1
210 1 29 C H1' 1 29 C H6 2.000 . 4.000 3.626 3.626 3.626 . 0 0 "[ ]" 1
211 1 29 C H2' 1 29 C H6 2.500 2.500 5.000 3.730 3.730 3.730 . 0 0 "[ ]" 1
212 1 29 C H1' 1 30 C H6 2.000 . 5.000 5.011 5.011 5.011 0.011 1 0 "[ ]" 1
213 1 29 C H2' 1 30 C H6 1.800 . 3.000 2.302 2.302 2.302 . 0 0 "[ ]" 1
214 1 29 C H5 1 30 C H5 2.500 2.500 5.000 3.819 3.819 3.819 . 0 0 "[ ]" 1
215 1 30 C H1' 1 30 C H6 2.000 . 4.000 3.643 3.643 3.643 . 0 0 "[ ]" 1
216 1 30 C H2' 1 30 C H6 2.500 2.500 5.000 3.670 3.670 3.670 . 0 0 "[ ]" 1
217 1 30 C H1' 1 31 C H6 2.000 . 5.000 5.025 5.025 5.025 0.025 1 0 "[ ]" 1
218 1 30 C H2' 1 31 C H6 1.800 . 3.000 2.304 2.304 2.304 . 0 0 "[ ]" 1
219 1 30 C H5 1 31 C H5 2.500 2.500 5.000 4.545 4.545 4.545 . 0 0 "[ ]" 1
220 1 31 C H1' 1 31 C H6 2.000 . 4.000 3.693 3.693 3.693 . 0 0 "[ ]" 1
221 1 31 C H2' 1 31 C H6 2.500 2.500 5.000 3.469 3.469 3.469 . 0 0 "[ ]" 1
222 1 31 C H1' 1 32 G H8 2.000 . 5.000 4.367 4.367 4.367 . 0 0 "[ ]" 1
223 1 31 C H2' 1 32 G H8 2.000 . 4.000 2.646 2.646 2.646 . 0 0 "[ ]" 1
224 1 31 C H6 1 32 G H8 2.500 2.500 5.000 3.409 3.409 3.409 . 0 0 "[ ]" 1
225 1 32 G H1' 1 32 G H8 2.000 . 4.000 3.422 3.422 3.422 . 0 0 "[ ]" 1
226 1 32 G H2' 1 32 G H8 1.800 . 3.200 2.610 2.610 2.610 . 0 0 "[ ]" 1
227 1 32 G H3' 1 32 G H8 2.500 2.500 5.000 4.851 4.851 4.851 . 0 0 "[ ]" 1
228 1 1 G H22 1 2 G H22 3.000 3.000 6.500 5.925 5.925 5.925 . 0 0 "[ ]" 1
229 1 1 G O6 1 2 G O6 3.000 3.000 6.500 3.098 3.098 3.098 . 0 0 "[ ]" 1
230 1 2 G H22 1 17 G H22 3.000 3.000 6.500 6.513 6.513 6.513 0.013 1 0 "[ ]" 1
231 1 2 G O6 1 3 C H41 3.000 3.000 6.500 2.993 2.993 2.993 0.007 1 0 "[ ]" 1
232 1 4 G H22 1 17 G H22 3.000 3.000 6.500 4.646 4.646 4.646 . 0 0 "[ ]" 1
233 1 16 C H41 1 17 G O6 3.000 3.000 6.500 3.053 3.053 3.053 . 0 0 "[ ]" 1
234 1 4 G H22 1 15 G H22 3.000 3.000 6.500 5.871 5.871 5.871 . 0 0 "[ ]" 1
235 1 15 G O6 1 16 C H41 3.000 3.000 6.500 3.173 3.173 3.173 . 0 0 "[ ]" 1
236 1 28 G O6 1 29 C H41 3.000 3.000 6.500 3.845 3.845 3.845 . 0 0 "[ ]" 1
237 1 11 G H22 1 28 G H22 3.000 3.000 6.500 5.442 5.442 5.442 . 0 0 "[ ]" 1
238 1 10 G H22 1 11 G H22 3.000 3.000 6.500 6.006 6.006 6.006 . 0 0 "[ ]" 1
239 1 10 G O6 1 11 G O6 3.000 3.000 6.500 3.457 3.457 3.457 . 0 0 "[ ]" 1
240 1 9 G H22 1 10 G H22 3.000 3.000 6.500 6.238 6.238 6.238 . 0 0 "[ ]" 1
241 1 9 G O6 1 10 G O6 3.000 3.000 6.500 2.974 2.974 2.974 0.026 1 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 36
_Distance_constraint_stats_list.Viol_count 18
_Distance_constraint_stats_list.Viol_total 0.453
_Distance_constraint_stats_list.Viol_max 0.052
_Distance_constraint_stats_list.Viol_rms 0.0171
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0126
_Distance_constraint_stats_list.Viol_average_violations_only 0.0252
_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 0.056 0.033 1 0 "[ ]"
1 2 G 0.029 0.029 1 0 "[ ]"
1 3 C 0.052 0.052 1 0 "[ ]"
1 4 G 0.058 0.045 1 0 "[ ]"
1 5 C 0.008 0.004 1 0 "[ ]"
1 9 G 0.032 0.032 1 0 "[ ]"
1 10 G 0.047 0.041 1 0 "[ ]"
1 11 G 0.076 0.042 1 0 "[ ]"
1 12 C 0.095 0.039 1 0 "[ ]"
1 15 G 0.008 0.004 1 0 "[ ]"
1 16 C 0.058 0.045 1 0 "[ ]"
1 17 G 0.052 0.052 1 0 "[ ]"
1 18 C 0.029 0.029 1 0 "[ ]"
1 19 C 0.056 0.033 1 0 "[ ]"
1 28 G 0.095 0.039 1 0 "[ ]"
1 29 C 0.076 0.042 1 0 "[ ]"
1 30 C 0.047 0.041 1 0 "[ ]"
1 31 C 0.032 0.032 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 19 C H41 1.700 . 1.800 1.787 1.787 1.787 . 0 0 "[ ]" 2
2 1 1 G H21 1 19 C N3 3.000 2.900 3.100 3.133 3.133 3.133 0.033 1 0 "[ ]" 2
3 1 1 G H21 1 19 C O2 2.000 . 2.100 1.896 1.896 1.896 0.004 1 0 "[ ]" 2
4 1 1 G H1 1 19 C N3 1.900 . 2.000 1.781 1.781 1.781 0.019 1 0 "[ ]" 2
5 1 2 G O6 1 18 C H41 1.700 . 1.800 1.797 1.797 1.797 . 0 0 "[ ]" 2
6 1 2 G H21 1 18 C N3 3.000 2.900 3.100 2.908 2.908 2.908 . 0 0 "[ ]" 2
7 1 2 G H21 1 18 C O2 2.000 . 2.100 1.871 1.871 1.871 0.029 1 0 "[ ]" 2
8 1 2 G H1 1 18 C N3 1.900 . 2.000 1.910 1.910 1.910 . 0 0 "[ ]" 2
9 1 3 C H41 1 17 G O6 1.700 . 1.800 1.780 1.780 1.780 . 0 0 "[ ]" 2
10 1 3 C N3 1 17 G H21 3.000 2.900 3.100 3.094 3.094 3.094 . 0 0 "[ ]" 2
11 1 3 C O2 1 17 G H21 2.000 . 2.100 1.848 1.848 1.848 0.052 1 0 "[ ]" 2
12 1 3 C N3 1 17 G H1 1.900 . 2.000 1.852 1.852 1.852 . 0 0 "[ ]" 2
13 1 4 G O6 1 16 C H41 1.700 . 1.800 1.658 1.658 1.658 . 0 0 "[ ]" 2
14 1 4 G H21 1 16 C N3 3.000 2.900 3.100 3.112 3.112 3.112 0.012 1 0 "[ ]" 2
15 1 4 G H21 1 16 C O2 2.000 . 2.100 1.855 1.855 1.855 0.045 1 0 "[ ]" 2
16 1 4 G H1 1 16 C N3 1.900 . 2.000 1.851 1.851 1.851 . 0 0 "[ ]" 2
17 1 5 C H41 1 15 G O6 1.700 . 1.800 1.649 1.649 1.649 . 0 0 "[ ]" 2
18 1 5 C N3 1 15 G H21 3.000 2.900 3.100 3.104 3.104 3.104 0.004 1 0 "[ ]" 2
19 1 5 C O2 1 15 G H21 2.000 . 2.100 1.917 1.917 1.917 . 0 0 "[ ]" 2
20 1 5 C N3 1 15 G H1 1.900 . 2.000 1.796 1.796 1.796 0.004 1 0 "[ ]" 2
21 1 12 C H41 1 28 G O6 1.700 . 1.800 1.812 1.812 1.812 0.012 1 0 "[ ]" 2
22 1 12 C N3 1 28 G H21 3.000 2.900 3.100 3.134 3.134 3.134 0.034 1 0 "[ ]" 2
23 1 12 C O2 1 28 G H21 2.000 . 2.100 1.861 1.861 1.861 0.039 1 0 "[ ]" 2
24 1 12 C N3 1 28 G H1 1.900 . 2.000 1.790 1.790 1.790 0.010 1 0 "[ ]" 2
25 1 11 G O6 1 29 C H41 1.700 . 1.800 1.630 1.630 1.630 . 0 0 "[ ]" 2
26 1 11 G H21 1 29 C N3 3.000 2.900 3.100 3.142 3.142 3.142 0.042 1 0 "[ ]" 2
27 1 11 G H21 1 29 C O2 2.000 . 2.100 1.866 1.866 1.866 0.034 1 0 "[ ]" 2
28 1 11 G H1 1 29 C N3 1.900 . 2.000 1.812 1.812 1.812 . 0 0 "[ ]" 2
29 1 10 G O6 1 30 C H41 1.700 . 1.800 1.797 1.797 1.797 . 0 0 "[ ]" 2
30 1 10 G H21 1 30 C N3 3.000 2.900 3.100 3.106 3.106 3.106 0.006 1 0 "[ ]" 2
31 1 10 G H21 1 30 C O2 2.000 . 2.100 1.859 1.859 1.859 0.041 1 0 "[ ]" 2
32 1 10 G H1 1 30 C N3 1.900 . 2.000 1.878 1.878 1.878 . 0 0 "[ ]" 2
33 1 9 G O6 1 31 C H41 1.700 . 1.800 1.778 1.778 1.778 . 0 0 "[ ]" 2
34 1 9 G H21 1 31 C N3 3.000 2.900 3.100 3.095 3.095 3.095 . 0 0 "[ ]" 2
35 1 9 G H21 1 31 C O2 2.000 . 2.100 1.904 1.904 1.904 . 0 0 "[ ]" 2
36 1 9 G H1 1 31 C N3 1.900 . 2.000 1.768 1.768 1.768 0.032 1 0 "[ ]" 2
stop_
save_
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