NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
376397 |
1fl8   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1fl8
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 179
_Distance_constraint_stats_list.Viol_count 733
_Distance_constraint_stats_list.Viol_total 2224.412
_Distance_constraint_stats_list.Viol_max 0.465
_Distance_constraint_stats_list.Viol_rms 0.0774
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0311
_Distance_constraint_stats_list.Viol_average_violations_only 0.1517
_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 U 0.349 0.051 11 0 "[ . 1 . 2]"
1 2 C 0.447 0.111 13 0 "[ . 1 . 2]"
1 3 A 5.029 0.273 17 0 "[ . 1 . 2]"
1 4 G 6.884 0.314 6 0 "[ . 1 . 2]"
1 5 A 10.602 0.314 6 0 "[ . 1 . 2]"
1 6 C 21.260 0.432 16 0 "[ . 1 . 2]"
1 7 U 20.745 0.432 16 0 "[ . 1 . 2]"
1 8 U8U 9.175 0.256 13 0 "[ . 1 . 2]"
1 9 U 14.807 0.299 15 0 "[ . 1 . 2]"
1 10 U 15.841 0.361 15 0 "[ . 1 . 2]"
1 11 T6A 27.381 0.397 16 0 "[ . 1 . 2]"
1 12 A 26.123 0.465 1 0 "[ . 1 . 2]"
1 13 PSU 14.005 0.465 1 0 "[ . 1 . 2]"
1 14 C 16.125 0.319 12 0 "[ . 1 . 2]"
1 15 U 9.864 0.319 12 0 "[ . 1 . 2]"
1 16 G 4.427 0.268 10 0 "[ . 1 . 2]"
1 17 A 3.798 0.268 10 0 "[ . 1 . 2]"
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 U H1' 1 1 U H6 . 3.300 4.300 3.711 3.707 3.714 . 0 0 "[ . 1 . 2]" 1
2 1 1 U H2' 1 1 U H6 . 2.600 4.500 3.303 3.135 3.471 . 0 0 "[ . 1 . 2]" 1
3 1 1 U H3' 1 1 U H6 . 2.600 4.500 2.600 2.549 2.747 0.051 11 0 "[ . 1 . 2]" 1
4 1 2 C H1' 1 2 C H6 . 3.200 4.200 3.712 3.705 3.719 . 0 0 "[ . 1 . 2]" 1
5 1 2 C H3' 1 2 C H6 . 2.300 3.300 2.525 2.519 2.529 . 0 0 "[ . 1 . 2]" 1
6 1 1 U H1' 1 2 C H6 . 4.500 19.000 5.085 4.901 5.230 . 0 0 "[ . 1 . 2]" 1
7 1 1 U H2' 1 2 C H6 . 2.300 4.500 2.525 2.521 2.531 . 0 0 "[ . 1 . 2]" 1
8 1 1 U H3' 1 2 C H6 . 2.900 4.500 4.297 4.067 4.486 . 0 0 "[ . 1 . 2]" 1
9 1 2 C H1' 1 2 C H2' . 2.500 3.500 2.815 2.802 2.846 . 0 0 "[ . 1 . 2]" 1
10 1 2 C H1' 1 2 C H4' . 3.000 19.000 2.998 2.889 3.047 0.111 13 0 "[ . 1 . 2]" 1
11 1 1 U H2' 1 2 C H1' . 3.000 19.000 4.772 4.494 5.139 . 0 0 "[ . 1 . 2]" 1
12 1 3 A H1' 1 3 A H8 . 3.500 4.500 3.860 3.846 3.872 . 0 0 "[ . 1 . 2]" 1
13 1 3 A H2' 1 3 A H8 . 2.900 19.000 3.691 3.630 3.754 . 0 0 "[ . 1 . 2]" 1
14 1 3 A H3' 1 3 A H8 . 2.500 3.500 2.572 2.537 2.657 . 0 0 "[ . 1 . 2]" 1
15 1 2 C H1' 1 3 A H8 . 3.900 19.000 5.242 5.166 5.273 . 0 0 "[ . 1 . 2]" 1
16 1 2 C H2' 1 3 A H8 . 2.200 3.200 2.529 2.525 2.534 . 0 0 "[ . 1 . 2]" 1
17 1 2 C H3' 1 3 A H8 . 2.900 19.000 3.817 3.444 4.197 . 0 0 "[ . 1 . 2]" 1
18 1 3 A H2 1 4 G H1' . 2.900 3.900 4.111 4.035 4.173 0.273 17 0 "[ . 1 . 2]" 1
19 1 3 A H2 1 16 G H1' . 3.100 4.100 4.058 3.397 4.205 0.105 18 0 "[ . 1 . 2]" 1
20 1 3 A H8 1 4 G H8 . 3.900 4.900 4.667 4.304 4.844 . 0 0 "[ . 1 . 2]" 1
21 1 4 G H1' 1 4 G H8 . 3.800 4.800 3.840 3.802 3.857 . 0 0 "[ . 1 . 2]" 1
22 1 4 G H2' 1 4 G H8 . 2.600 4.500 3.764 3.695 3.919 . 0 0 "[ . 1 . 2]" 1
23 1 4 G H3' 1 4 G H8 . 2.600 4.500 2.630 2.559 2.755 0.041 10 0 "[ . 1 . 2]" 1
24 1 3 A H1' 1 4 G H8 . 4.000 19.000 5.138 5.051 5.185 . 0 0 "[ . 1 . 2]" 1
25 1 3 A H2' 1 4 G H8 . 2.400 3.400 2.537 2.532 2.551 . 0 0 "[ . 1 . 2]" 1
26 1 3 A H3' 1 4 G H8 . 3.000 4.000 3.625 3.379 3.777 . 0 0 "[ . 1 . 2]" 1
27 1 3 A H2' 1 4 G H1' . 3.200 4.200 4.168 4.132 4.226 0.026 16 0 "[ . 1 . 2]" 1
28 1 4 G H8 1 5 A H8 . 3.700 4.700 4.821 4.643 5.014 0.314 6 0 "[ . 1 . 2]" 1
29 1 5 A H1' 1 5 A H8 . 3.600 4.600 3.824 3.793 3.837 . 0 0 "[ . 1 . 2]" 1
30 1 5 A H3' 1 5 A H8 . 2.600 4.500 2.768 2.668 3.014 . 0 0 "[ . 1 . 2]" 1
31 1 4 G H3' 1 5 A H8 . 2.600 19.000 3.655 3.511 3.963 . 0 0 "[ . 1 . 2]" 1
32 1 5 A H2' 1 5 A H8 . 3.100 4.100 3.820 3.772 3.908 . 0 0 "[ . 1 . 2]" 1
33 1 4 G H1' 1 5 A H8 . 4.100 19.000 5.142 5.074 5.170 . 0 0 "[ . 1 . 2]" 1
34 1 4 G H2' 1 5 A H8 . 2.400 3.400 2.535 2.532 2.547 . 0 0 "[ . 1 . 2]" 1
35 1 5 A H2 1 6 C H1' . 3.100 4.100 4.232 4.057 4.300 0.200 9 0 "[ . 1 . 2]" 1
36 1 5 A H2 1 14 C H1' . 3.200 4.200 4.385 4.243 4.475 0.275 18 0 "[ . 1 . 2]" 1
37 1 4 G H2' 1 5 A H1' . 3.600 4.600 4.346 4.253 4.597 . 0 0 "[ . 1 . 2]" 1
38 1 5 A H8 1 6 C H5 . 3.500 4.500 3.841 3.493 4.351 0.007 10 0 "[ . 1 . 2]" 1
39 1 6 C H2' 1 6 C H6 . 3.100 4.100 3.762 3.620 3.823 . 0 0 "[ . 1 . 2]" 1
40 1 6 C H3' 1 6 C H6 . 2.400 3.400 2.840 2.606 2.992 . 0 0 "[ . 1 . 2]" 1
41 1 5 A H1' 1 6 C H6 . 4.100 19.000 5.095 4.961 5.400 . 0 0 "[ . 1 . 2]" 1
42 1 5 A H2' 1 6 C H6 . 2.500 3.500 2.576 2.537 2.771 . 0 0 "[ . 1 . 2]" 1
43 1 5 A H2' 1 6 C H5 . 3.300 4.300 4.295 4.164 4.416 0.116 6 0 "[ . 1 . 2]" 1
44 1 5 A H3' 1 6 C H6 . 2.500 3.500 3.270 3.135 3.532 0.032 16 0 "[ . 1 . 2]" 1
45 1 5 A H3' 1 6 C H5 . 3.000 4.000 4.057 3.971 4.234 0.234 16 0 "[ . 1 . 2]" 1
46 1 5 A H2' 1 6 C H1' . 3.800 4.800 4.243 4.204 4.319 . 0 0 "[ . 1 . 2]" 1
47 1 6 C H6 1 7 U H5 . 3.300 4.300 3.602 3.352 3.964 . 0 0 "[ . 1 . 2]" 1
48 1 6 C H6 1 7 U H6 . 3.100 4.100 4.211 4.112 4.349 0.249 6 0 "[ . 1 . 2]" 1
49 1 6 C H5 1 7 U H5 . 3.000 4.000 2.986 2.833 3.192 0.167 6 0 "[ . 1 . 2]" 1
50 1 7 U H1' 1 7 U H6 . 3.100 4.100 3.699 3.681 3.713 . 0 0 "[ . 1 . 2]" 1
51 1 7 U H2' 1 7 U H6 . 2.400 3.400 3.464 3.189 3.620 0.220 1 0 "[ . 1 . 2]" 1
52 1 7 U H3' 1 7 U H6 . 2.600 3.600 2.851 2.591 3.097 0.009 3 0 "[ . 1 . 2]" 1
53 1 6 C H1' 1 7 U H6 . 4.300 19.000 6.068 5.968 6.179 . 0 0 "[ . 1 . 2]" 1
54 1 6 C H2' 1 7 U H6 . 2.700 3.700 3.770 3.663 3.867 0.167 6 0 "[ . 1 . 2]" 1
55 1 6 C H3' 1 7 U H6 . 3.000 4.500 3.089 2.909 3.311 0.091 4 0 "[ . 1 . 2]" 1
56 1 6 C H2' 1 7 U H1' . 3.600 4.600 4.873 4.800 5.032 0.432 16 0 "[ . 1 . 2]" 1
57 1 7 U H1' 1 8 U8U H2' . 4.000 5.500 4.999 4.855 5.118 . 0 0 "[ . 1 . 2]" 1
58 1 7 U H1' 1 8 U8U H3' . 4.000 5.500 4.257 4.170 4.450 . 0 0 "[ . 1 . 2]" 1
59 1 6 C H2' 1 7 U H5 . 3.800 4.800 5.115 5.062 5.164 0.364 1 0 "[ . 1 . 2]" 1
60 1 6 C H3' 1 7 U H5 . 3.300 4.300 4.132 3.783 4.395 0.095 6 0 "[ . 1 . 2]" 1
61 1 8 U8U H1' 1 8 U8U H6 . 3.300 4.300 3.717 3.711 3.720 . 0 0 "[ . 1 . 2]" 1
62 1 8 U8U H2' 1 8 U8U H6 . 2.600 3.600 3.198 3.086 3.278 . 0 0 "[ . 1 . 2]" 1
63 1 8 U8U H3' 1 8 U8U H6 . 2.700 3.700 3.199 3.085 3.399 . 0 0 "[ . 1 . 2]" 1
64 1 7 U H2' 1 8 U8U H6 . 4.000 5.500 4.362 4.271 4.482 . 0 0 "[ . 1 . 2]" 1
65 1 8 U8U CA 1 8 U8U H6 . 3.700 5.600 4.284 4.216 4.334 . 0 0 "[ . 1 . 2]" 1
66 1 7 U H1' 1 8 U8U CA . 4.000 5.900 4.251 3.977 4.514 0.023 6 0 "[ . 1 . 2]" 1
67 1 8 U8U CA 1 9 U H5 . 3.600 5.500 3.949 3.881 4.004 . 0 0 "[ . 1 . 2]" 1
68 1 7 U H4' 1 8 U8U CA . 3.600 5.500 3.775 3.620 3.941 . 0 0 "[ . 1 . 2]" 1
69 1 7 U H1' 1 8 U8U C . 3.800 5.700 5.186 4.949 5.428 . 0 0 "[ . 1 . 2]" 1
70 1 8 U8U H6 1 9 U H5 . 3.700 4.700 3.783 3.677 3.944 0.023 11 0 "[ . 1 . 2]" 1
71 1 8 U8U H6 1 9 U H6 . 3.700 4.700 4.514 4.449 4.593 . 0 0 "[ . 1 . 2]" 1
72 1 9 U H1' 1 9 U H6 . 3.100 4.100 3.711 3.703 3.715 . 0 0 "[ . 1 . 2]" 1
73 1 9 U H2' 1 9 U H6 . 2.400 3.400 3.035 2.775 3.305 . 0 0 "[ . 1 . 2]" 1
74 1 9 U H3' 1 9 U H6 . 2.600 3.600 2.524 2.519 2.532 0.081 12 0 "[ . 1 . 2]" 1
75 1 8 U8U H2' 1 9 U H6 . 2.600 3.600 2.460 2.452 2.469 0.148 12 0 "[ . 1 . 2]" 1
76 1 8 U8U H3' 1 9 U H6 . 2.900 3.900 4.081 3.974 4.156 0.256 13 0 "[ . 1 . 2]" 1
77 1 8 U8U H2' 1 9 U H5 . 3.400 4.400 3.708 3.646 3.761 . 0 0 "[ . 1 . 2]" 1
78 1 7 U H1' 1 9 U H6 . 3.700 19.000 4.528 4.181 4.700 . 0 0 "[ . 1 . 2]" 1
79 1 7 U H1' 1 9 U H5 . 3.300 4.300 3.879 3.453 4.193 . 0 0 "[ . 1 . 2]" 1
80 1 8 U8U H2' 1 9 U H1' . 3.600 4.600 4.735 4.674 4.811 0.211 13 0 "[ . 1 . 2]" 1
81 1 10 U H2' 1 10 U H6 . 2.600 3.600 3.556 3.448 3.604 0.004 16 0 "[ . 1 . 2]" 1
82 1 10 U H3' 1 10 U H6 . 2.700 3.700 2.537 2.525 2.541 0.175 11 0 "[ . 1 . 2]" 1
83 1 9 U H2' 1 10 U H6 . 2.500 3.500 2.561 2.521 2.694 . 0 0 "[ . 1 . 2]" 1
84 1 9 U H2' 1 10 U H5 . 3.100 4.100 3.931 3.508 4.149 0.049 15 0 "[ . 1 . 2]" 1
85 1 9 U H3' 1 10 U H6 . 3.100 4.100 3.774 3.564 4.056 . 0 0 "[ . 1 . 2]" 1
86 1 9 U H3' 1 10 U H5 . 3.500 4.500 4.431 4.268 4.604 0.104 11 0 "[ . 1 . 2]" 1
87 1 7 U H1' 1 10 U H6 . 4.500 19.000 6.378 6.067 6.575 . 0 0 "[ . 1 . 2]" 1
88 1 7 U H1' 1 10 U H5 . 3.400 4.400 4.487 4.102 4.666 0.266 11 0 "[ . 1 . 2]" 1
89 1 7 U H2' 1 10 U H5 . 4.500 19.000 6.687 6.335 7.021 . 0 0 "[ . 1 . 2]" 1
90 1 9 U H5 1 10 U H6 . 4.500 19.000 5.176 4.944 5.566 . 0 0 "[ . 1 . 2]" 1
91 1 10 U H6 1 11 T6A H8 . 4.500 19.000 4.742 4.470 4.951 0.030 11 0 "[ . 1 . 2]" 1
92 1 9 U H6 1 10 U H5 . 4.200 19.000 4.013 3.901 4.149 0.299 15 0 "[ . 1 . 2]" 1
93 1 9 U H2' 1 10 U H1' . 3.400 4.500 4.270 4.125 4.548 0.048 11 0 "[ . 1 . 2]" 1
94 1 11 T6A H1' 1 11 T6A H8 . 3.200 4.200 3.817 3.794 3.843 . 0 0 "[ . 1 . 2]" 1
95 1 11 T6A H2' 1 11 T6A H8 . 3.300 4.300 3.470 3.268 3.603 0.032 18 0 "[ . 1 . 2]" 1
96 1 11 T6A H3' 1 11 T6A H8 . 3.000 4.000 2.845 2.762 2.935 0.238 5 0 "[ . 1 . 2]" 1
97 1 10 U H1' 1 11 T6A H8 . 4.500 19.000 5.283 5.218 5.424 . 0 0 "[ . 1 . 2]" 1
98 1 10 U H2' 1 11 T6A H8 . 2.900 3.900 2.592 2.539 2.769 0.361 15 0 "[ . 1 . 2]" 1
99 1 10 U H3' 1 11 T6A H8 . 2.900 3.900 3.675 3.507 3.823 . 0 0 "[ . 1 . 2]" 1
100 1 10 U H2' 1 11 T6A H1' . 3.600 4.600 4.120 4.053 4.197 . 0 0 "[ . 1 . 2]" 1
101 1 11 T6A H2 1 11 T6A HN1 . 3.000 4.000 3.320 3.314 3.324 . 0 0 "[ . 1 . 2]" 1
102 1 11 T6A H12 1 12 A H1' . 4.500 19.000 6.869 6.608 7.210 . 0 0 "[ . 1 . 2]" 1
103 1 11 T6A H14 1 12 A H1' . 4.500 19.000 7.765 7.468 8.093 . 0 0 "[ . 1 . 2]" 1
104 1 11 T6A H12 1 12 A H2 . 3.100 4.100 3.258 3.079 3.606 0.021 3 0 "[ . 1 . 2]" 1
105 1 11 T6A H14 1 12 A H2 . 3.200 4.700 4.934 4.848 5.097 0.397 16 0 "[ . 1 . 2]" 1
106 1 11 T6A H12 1 11 T6A H2 . 4.500 19.000 6.085 6.063 6.099 . 0 0 "[ . 1 . 2]" 1
107 1 11 T6A H14 1 11 T6A H2 . 4.500 19.000 6.155 6.153 6.158 . 0 0 "[ . 1 . 2]" 1
108 1 11 T6A H12 1 11 T6A HN1 . 2.500 3.500 2.879 2.873 2.883 . 0 0 "[ . 1 . 2]" 1
109 1 11 T6A H14 1 11 T6A HN1 . 3.150 4.150 3.614 3.612 3.617 . 0 0 "[ . 1 . 2]" 1
110 1 11 T6A C15 1 12 A H1' . 4.400 6.300 5.895 5.614 6.227 . 0 0 "[ . 1 . 2]" 1
111 1 11 T6A C15 1 12 A H2 . 2.600 4.500 3.209 3.147 3.274 . 0 0 "[ . 1 . 2]" 1
112 1 11 T6A C15 1 11 T6A H2 . 4.300 6.200 5.203 5.148 5.236 . 0 0 "[ . 1 . 2]" 1
113 1 11 T6A C15 1 11 T6A HN1 . 3.200 5.100 3.107 3.092 3.115 0.108 16 0 "[ . 1 . 2]" 1
114 1 11 T6A H2 1 12 A H2 . 4.500 19.000 5.834 5.583 6.001 . 0 0 "[ . 1 . 2]" 1
115 1 11 T6A H2 1 12 A H1' . 3.200 4.200 3.973 3.799 4.165 . 0 0 "[ . 1 . 2]" 1
116 1 10 U H5 1 11 T6A H8 . 4.500 19.000 5.256 4.992 5.477 . 0 0 "[ . 1 . 2]" 1
117 1 11 T6A H8 1 12 A H8 . 3.800 4.800 4.363 4.158 4.680 . 0 0 "[ . 1 . 2]" 1
118 1 7 U H1' 1 11 T6A HN6 . 4.000 19.010 6.755 6.124 7.260 . 0 0 "[ . 1 . 2]" 1
119 1 9 U H2' 1 11 T6A HN6 . 4.000 19.010 8.392 8.020 8.843 . 0 0 "[ . 1 . 2]" 1
120 1 9 U H5 1 11 T6A HN6 . 4.000 19.010 7.299 6.757 7.732 . 0 0 "[ . 1 . 2]" 1
121 1 11 T6A HN1 1 12 A H2 . 3.800 4.800 3.910 3.803 4.124 . 0 0 "[ . 1 . 2]" 1
122 1 11 T6A HN1 1 12 A H1' . 4.500 5.500 5.188 4.912 5.472 . 0 0 "[ . 1 . 2]" 1
123 1 12 A H1' 1 12 A H8 . 3.900 4.900 3.852 3.836 3.870 0.064 11 0 "[ . 1 . 2]" 1
124 1 12 A H3' 1 12 A H8 . 2.300 3.300 2.645 2.539 2.756 . 0 0 "[ . 1 . 2]" 1
125 1 11 T6A H1' 1 12 A H8 . 4.500 19.000 5.192 5.126 5.261 . 0 0 "[ . 1 . 2]" 1
126 1 11 T6A H2' 1 12 A H8 . 2.700 3.700 2.469 2.466 2.474 0.234 15 0 "[ . 1 . 2]" 1
127 1 11 T6A H3' 1 12 A H8 . 2.600 3.600 3.390 3.232 3.709 0.109 16 0 "[ . 1 . 2]" 1
128 1 12 A H2 1 13 PSU H1' . 2.800 3.800 4.196 4.118 4.265 0.465 1 0 "[ . 1 . 2]" 1
129 1 12 A H8 1 13 PSU H6 . 3.400 4.400 4.426 4.271 4.558 0.158 8 0 "[ . 1 . 2]" 1
130 1 11 T6A H2' 1 12 A H1' . 4.500 19.000 4.164 4.127 4.226 0.373 9 0 "[ . 1 . 2]" 1
131 1 13 PSU H1' 1 13 PSU H6 . 3.500 4.500 3.690 3.689 3.692 . 0 0 "[ . 1 . 2]" 1
132 1 13 PSU H2' 1 13 PSU H6 . 3.400 4.400 3.277 3.253 3.292 0.147 1 0 "[ . 1 . 2]" 1
133 1 13 PSU H3' 1 13 PSU H6 . 2.500 3.500 2.652 2.597 2.700 . 0 0 "[ . 1 . 2]" 1
134 1 12 A H2' 1 13 PSU H6 . 2.500 3.500 3.256 3.099 3.388 . 0 0 "[ . 1 . 2]" 1
135 1 12 A H3' 1 13 PSU H6 . 2.500 3.500 3.448 3.317 3.578 0.078 16 0 "[ . 1 . 2]" 1
136 1 13 PSU H6 1 14 C H5 . 3.400 4.400 3.842 3.643 4.133 . 0 0 "[ . 1 . 2]" 1
137 1 13 PSU H6 1 14 C H6 . 4.500 19.000 4.461 4.279 4.758 0.221 10 0 "[ . 1 . 2]" 1
138 1 12 A H1' 1 13 PSU H6 . 4.300 19.000 5.746 5.568 5.874 . 0 0 "[ . 1 . 2]" 1
139 1 14 C H1' 1 14 C H6 . 3.100 4.100 3.712 3.705 3.717 . 0 0 "[ . 1 . 2]" 1
140 1 14 C H2' 1 14 C H6 . 3.000 4.000 3.493 3.408 3.572 . 0 0 "[ . 1 . 2]" 1
141 1 14 C H3' 1 14 C H6 . 2.400 3.400 2.532 2.523 2.538 . 0 0 "[ . 1 . 2]" 1
142 1 13 PSU H1' 1 14 C H6 . 3.500 19.000 5.215 5.171 5.234 . 0 0 "[ . 1 . 2]" 1
143 1 13 PSU H2' 1 14 C H6 . 2.200 3.200 2.463 2.449 2.469 . 0 0 "[ . 1 . 2]" 1
144 1 13 PSU H3' 1 14 C H6 . 2.700 3.700 3.616 3.443 3.813 0.113 16 0 "[ . 1 . 2]" 1
145 1 13 PSU H1' 1 14 C H5 . 4.500 19.000 6.092 5.982 6.152 . 0 0 "[ . 1 . 2]" 1
146 1 13 PSU H2' 1 14 C H5 . 3.100 4.100 3.838 3.704 3.915 . 0 0 "[ . 1 . 2]" 1
147 1 13 PSU H3' 1 14 C H5 . 3.100 4.100 4.142 4.001 4.281 0.181 16 0 "[ . 1 . 2]" 1
148 1 14 C H6 1 15 U H5 . 4.000 19.000 4.221 4.132 4.324 . 0 0 "[ . 1 . 2]" 1
149 1 14 C H5 1 15 U H5 . 4.100 5.100 3.889 3.783 3.967 0.317 17 0 "[ . 1 . 2]" 1
150 1 13 PSU H2' 1 14 C H1' . 4.000 19.000 4.342 4.248 4.430 . 0 0 "[ . 1 . 2]" 1
151 1 15 U H1' 1 15 U H6 . 3.300 4.300 3.707 3.702 3.712 . 0 0 "[ . 1 . 2]" 1
152 1 15 U H2' 1 15 U H6 . 2.900 3.900 3.585 3.512 3.627 . 0 0 "[ . 1 . 2]" 1
153 1 15 U H3' 1 15 U H6 . 2.400 3.400 2.533 2.526 2.540 . 0 0 "[ . 1 . 2]" 1
154 1 14 C H1' 1 15 U H6 . 3.600 19.000 5.278 5.241 5.424 . 0 0 "[ . 1 . 2]" 1
155 1 14 C H2' 1 15 U H6 . 2.100 3.100 2.547 2.531 2.649 . 0 0 "[ . 1 . 2]" 1
156 1 14 C H3' 1 15 U H6 . 2.700 3.700 3.690 3.615 3.750 0.050 1 0 "[ . 1 . 2]" 1
157 1 14 C H2' 1 15 U H5 . 3.100 4.100 3.960 3.887 4.068 . 0 0 "[ . 1 . 2]" 1
158 1 14 C H3' 1 15 U H5 . 3.000 4.000 4.272 4.202 4.319 0.319 12 0 "[ . 1 . 2]" 1
159 1 14 C H5 1 15 U H6 . 4.500 19.000 5.399 5.295 5.480 . 0 0 "[ . 1 . 2]" 1
160 1 14 C H2' 1 15 U H1' . 4.000 5.000 4.384 4.290 4.465 . 0 0 "[ . 1 . 2]" 1
161 1 16 G H2' 1 16 G H8 . 3.200 4.200 3.654 3.589 3.713 . 0 0 "[ . 1 . 2]" 1
162 1 16 G H3' 1 16 G H8 . 2.400 4.500 2.529 2.524 2.536 . 0 0 "[ . 1 . 2]" 1
163 1 15 U H2' 1 16 G H8 . 2.400 4.500 2.535 2.532 2.538 . 0 0 "[ . 1 . 2]" 1
164 1 15 U H1' 1 16 G H8 . 4.100 19.000 5.211 5.153 5.243 . 0 0 "[ . 1 . 2]" 1
165 1 15 U H3' 1 16 G H8 . 2.700 4.500 3.706 3.548 4.018 . 0 0 "[ . 1 . 2]" 1
166 1 15 U H5 1 16 G H8 . 4.500 19.000 5.366 5.182 5.817 . 0 0 "[ . 1 . 2]" 1
167 1 15 U H2' 1 16 G H1' . 3.700 4.700 4.310 4.182 4.553 . 0 0 "[ . 1 . 2]" 1
168 1 17 A H1' 1 17 A H8 . 3.300 4.300 3.856 3.826 3.870 . 0 0 "[ . 1 . 2]" 1
169 1 17 A H2' 1 17 A H8 . 2.800 3.800 3.675 3.588 3.808 0.008 12 0 "[ . 1 . 2]" 1
170 1 17 A H3' 1 17 A H8 . 2.400 3.400 2.603 2.539 2.772 . 0 0 "[ . 1 . 2]" 1
171 1 16 G H1' 1 17 A H8 . 3.900 19.000 5.133 5.089 5.176 . 0 0 "[ . 1 . 2]" 1
172 1 16 G H2' 1 17 A H8 . 2.400 3.400 2.535 2.532 2.538 . 0 0 "[ . 1 . 2]" 1
173 1 16 G H3' 1 17 A H8 . 2.800 3.800 3.693 3.530 3.814 0.014 13 0 "[ . 1 . 2]" 1
174 1 2 C H1' 1 17 A H2 . 3.100 4.100 3.779 3.084 4.152 0.052 19 0 "[ . 1 . 2]" 1
175 1 1 U H2' 1 17 A H2 . 3.500 19.000 5.388 5.010 5.730 . 0 0 "[ . 1 . 2]" 1
176 1 2 C H5 1 17 A H2 . 4.500 19.000 5.887 5.264 6.521 . 0 0 "[ . 1 . 2]" 1
177 1 2 C H6 1 17 A H2 . 4.500 19.000 5.439 5.001 5.964 . 0 0 "[ . 1 . 2]" 1
178 1 16 G H2' 1 17 A H1' . 3.700 4.700 4.392 4.318 4.472 . 0 0 "[ . 1 . 2]" 1
179 1 16 G H8 1 17 A H8 . 3.500 4.500 4.683 4.531 4.768 0.268 10 0 "[ . 1 . 2]" 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 15
_Distance_constraint_stats_list.Viol_count 126
_Distance_constraint_stats_list.Viol_total 151.291
_Distance_constraint_stats_list.Viol_max 0.142
_Distance_constraint_stats_list.Viol_rms 0.0385
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0252
_Distance_constraint_stats_list.Viol_average_violations_only 0.0600
_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 U 2.168 0.129 12 0 "[ . 1 . 2]"
1 2 C 0.476 0.067 3 0 "[ . 1 . 2]"
1 3 A 1.452 0.142 18 0 "[ . 1 . 2]"
1 4 G 1.991 0.136 9 0 "[ . 1 . 2]"
1 5 A 1.477 0.119 18 0 "[ . 1 . 2]"
1 13 PSU 1.477 0.119 18 0 "[ . 1 . 2]"
1 14 C 1.991 0.136 9 0 "[ . 1 . 2]"
1 15 U 1.452 0.142 18 0 "[ . 1 . 2]"
1 16 G 0.476 0.067 3 0 "[ . 1 . 2]"
1 17 A 2.168 0.129 12 0 "[ . 1 . 2]"
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 U H3 1 17 A N1 . . 2.400 2.350 2.229 2.440 0.040 16 0 "[ . 1 . 2]" 2
2 1 1 U O4 1 17 A H61 . . 2.400 2.494 2.457 2.529 0.129 12 0 "[ . 1 . 2]" 2
3 1 1 U O2 1 17 A H2 . 2.800 3.400 2.954 2.767 3.351 0.033 12 0 "[ . 1 . 2]" 2
4 1 2 C O2 1 16 G H21 . . 2.000 2.015 1.871 2.067 0.067 3 0 "[ . 1 . 2]" 2
5 1 2 C N3 1 16 G H1 . . 2.000 1.945 1.876 2.019 0.019 11 0 "[ . 1 . 2]" 2
6 1 2 C H41 1 16 G O6 . . 2.000 1.894 1.757 1.988 . 0 0 "[ . 1 . 2]" 2
7 1 3 A N1 1 15 U H3 . . 2.000 1.903 1.875 1.932 . 0 0 "[ . 1 . 2]" 2
8 1 3 A H61 1 15 U O4 . . 2.000 2.028 1.976 2.070 0.070 9 0 "[ . 1 . 2]" 2
9 1 3 A H2 1 15 U O2 . 2.600 3.000 3.027 2.834 3.142 0.142 18 0 "[ . 1 . 2]" 2
10 1 4 G H21 1 14 C O2 . . 2.000 2.100 2.050 2.136 0.136 9 0 "[ . 1 . 2]" 2
11 1 4 G H1 1 14 C N3 . . 2.000 1.918 1.875 1.942 . 0 0 "[ . 1 . 2]" 2
12 1 4 G O6 1 14 C H41 . . 2.000 1.845 1.788 1.949 . 0 0 "[ . 1 . 2]" 2
13 1 5 A N1 1 13 PSU HN3 . . 2.400 2.078 1.996 2.182 . 0 0 "[ . 1 . 2]" 2
14 1 5 A H61 1 13 PSU O2 . . 2.400 2.125 1.941 2.346 . 0 0 "[ . 1 . 2]" 2
15 1 5 A H2 1 13 PSU O4 . 2.800 3.400 3.474 3.430 3.519 0.119 18 0 "[ . 1 . 2]" 2
stop_
save_
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