NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
536747 |
2lbl   |
17565 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2lbl
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 187
_Distance_constraint_stats_list.Viol_count 355
_Distance_constraint_stats_list.Viol_total 1037.902
_Distance_constraint_stats_list.Viol_max 1.783
_Distance_constraint_stats_list.Viol_rms 0.2724
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0867
_Distance_constraint_stats_list.Viol_average_violations_only 0.3655
_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 10.850 1.608 3 8 [**+****-]
1 2 G 15.883 1.509 2 8 [*+*-****]
1 3 G 9.252 1.509 2 6 "[ + -****]"
1 4 A 5.013 0.688 7 5 "[* *-+*]"
1 5 C 6.430 0.590 3 3 "[ *+ - ]"
1 6 C 5.516 0.590 3 2 "[ -+ . ]"
1 7 U 16.371 1.432 4 8 [***+***-]
1 8 U 12.764 1.390 5 8 [***-+***]
1 9 C 4.419 0.869 1 5 "[+** - *]"
1 10 C 3.949 0.869 1 5 "[+** - *]"
1 11 A 9.919 0.898 7 6 "[-** * +*]"
1 12 A 20.518 1.783 3 8 [**+****-]
1 13 G 6.997 0.846 4 5 "[** +.*- ]"
1 14 U 11.573 1.268 6 8 [*****+-*]
1 15 C 1.525 0.488 8 0 "[ . ]"
1 16 U 2.758 0.577 1 1 "[+ . ]"
1 17 C 10.576 1.599 2 8 [*+-*****]
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 5.000 . 5.000 3.846 3.823 3.871 . 0 0 "[ . ]" 1
2 1 1 G H1' 1 2 G H8 5.000 . 5.000 4.982 4.958 5.001 0.001 3 0 "[ . ]" 1
3 1 2 G H1' 1 2 G H8 5.000 . 5.000 3.847 3.818 3.861 . 0 0 "[ . ]" 1
4 1 2 G H1' 1 3 G H8 6.000 . 6.000 5.601 5.218 5.960 . 0 0 "[ . ]" 1
5 1 3 G H1' 1 3 G H8 5.000 . 5.000 3.827 3.793 3.858 . 0 0 "[ . ]" 1
6 1 3 G H1' 1 4 A H8 5.000 . 5.000 5.044 5.019 5.058 0.058 3 0 "[ . ]" 1
7 1 4 A H1' 1 4 A H8 5.000 . 5.000 3.787 3.767 3.813 . 0 0 "[ . ]" 1
8 1 4 A H1' 1 5 C H6 6.000 . 6.000 5.066 4.987 5.097 . 0 0 "[ . ]" 1
9 1 5 C H1' 1 5 C H6 5.000 . 5.000 3.582 3.560 3.623 . 0 0 "[ . ]" 1
10 1 5 C H1' 1 6 C H6 5.000 . 5.000 5.042 4.997 5.063 0.063 2 0 "[ . ]" 1
11 1 6 C H1' 1 6 C H6 5.000 . 5.000 3.578 3.551 3.598 . 0 0 "[ . ]" 1
12 1 6 C H1' 1 7 U H6 6.000 . 6.000 5.094 5.058 5.160 . 0 0 "[ . ]" 1
13 1 7 U H1' 1 7 U H6 5.000 . 5.000 3.561 3.536 3.601 . 0 0 "[ . ]" 1
14 1 7 U H1' 1 8 U H6 5.000 . 5.000 4.818 4.675 5.018 0.018 8 0 "[ . ]" 1
15 1 8 U H1' 1 8 U H6 5.000 . 5.000 3.520 3.483 3.571 . 0 0 "[ . ]" 1
16 1 8 U H1' 1 9 C H6 5.000 . 5.000 5.017 5.009 5.030 0.030 3 0 "[ . ]" 1
17 1 9 C H1' 1 9 C H6 5.000 . 5.000 3.604 3.559 3.647 . 0 0 "[ . ]" 1
18 1 9 C H1' 1 10 C H6 6.000 . 6.000 5.005 4.760 5.092 . 0 0 "[ . ]" 1
19 1 10 C H1' 1 10 C H6 5.000 . 5.000 3.495 3.446 3.572 . 0 0 "[ . ]" 1
20 1 10 C H1' 1 11 A H8 5.000 . 5.000 5.004 4.973 5.035 0.035 4 0 "[ . ]" 1
21 1 11 A H1' 1 11 A H8 5.000 . 5.000 3.729 3.724 3.733 . 0 0 "[ . ]" 1
22 1 11 A H1' 1 12 A H8 5.000 . 5.000 5.059 5.048 5.083 0.083 7 0 "[ . ]" 1
23 1 12 A H1' 1 12 A H8 5.000 . 5.000 3.707 3.695 3.715 . 0 0 "[ . ]" 1
24 1 12 A H1' 1 13 G H8 6.000 . 6.000 5.026 4.989 5.061 . 0 0 "[ . ]" 1
25 1 13 G H1' 1 13 G H8 5.000 . 5.000 3.792 3.774 3.814 . 0 0 "[ . ]" 1
26 1 13 G H1' 1 14 U H6 5.000 . 5.000 5.035 5.003 5.064 0.064 4 0 "[ . ]" 1
27 1 14 U H1' 1 14 U H6 5.000 . 5.000 3.644 3.640 3.650 . 0 0 "[ . ]" 1
28 1 14 U H1' 1 15 C H6 5.000 . 5.000 5.030 4.986 5.068 0.068 7 0 "[ . ]" 1
29 1 15 C H1' 1 15 C H6 5.000 . 5.000 3.564 3.538 3.583 . 0 0 "[ . ]" 1
30 1 15 C H1' 1 16 U H6 6.000 . 6.000 5.111 5.079 5.182 . 0 0 "[ . ]" 1
31 1 16 U H1' 1 16 U H6 5.000 . 5.000 3.534 3.522 3.550 . 0 0 "[ . ]" 1
32 1 16 U H1' 1 17 C H6 5.000 . 5.000 4.880 4.732 4.991 . 0 0 "[ . ]" 1
33 1 17 C H1' 1 17 C H6 5.000 . 5.000 3.572 3.571 3.573 . 0 0 "[ . ]" 1
34 1 1 G H8 1 2 G H8 7.000 . 7.000 5.682 5.450 5.854 . 0 0 "[ . ]" 1
35 1 2 G H8 1 3 G H8 6.000 . 6.000 5.419 4.970 5.951 . 0 0 "[ . ]" 1
36 1 3 G H8 1 4 A H8 6.000 . 6.000 5.105 4.534 5.545 . 0 0 "[ . ]" 1
37 1 4 A H8 1 5 C H5 6.000 . 6.000 5.082 4.808 5.651 . 0 0 "[ . ]" 1
38 1 4 A H8 1 5 C H6 6.000 . 6.000 5.691 5.380 5.959 . 0 0 "[ . ]" 1
39 1 5 C H6 1 6 C H5 5.000 . 5.000 4.367 4.124 4.842 . 0 0 "[ . ]" 1
40 1 5 C H6 1 6 C H6 5.000 . 5.000 4.896 4.643 5.020 0.020 7 0 "[ . ]" 1
41 1 5 C H5 1 6 C H5 5.000 . 5.000 4.517 4.290 4.949 . 0 0 "[ . ]" 1
42 1 5 C H5 1 6 C H6 6.000 . 6.000 5.808 5.536 5.977 . 0 0 "[ . ]" 1
43 1 6 C H5 1 7 U H6 6.000 . 6.000 5.909 5.579 6.019 0.019 6 0 "[ . ]" 1
44 1 7 U H6 1 8 U H6 5.000 . 5.000 4.877 4.675 5.020 0.020 6 0 "[ . ]" 1
45 1 9 C H6 1 10 C H5 5.000 . 5.000 4.177 3.862 4.990 . 0 0 "[ . ]" 1
46 1 10 C H6 1 11 A H8 6.000 . 6.000 4.979 4.587 5.270 . 0 0 "[ . ]" 1
47 1 10 C H5 1 11 A H8 6.000 . 6.000 5.617 4.589 6.012 0.012 4 0 "[ . ]" 1
48 1 12 A H8 1 13 G H8 6.000 . 6.000 5.827 5.610 5.992 . 0 0 "[ . ]" 1
49 1 13 G H8 1 14 U H6 6.000 . 6.000 5.559 5.021 5.910 . 0 0 "[ . ]" 1
50 1 13 G H8 1 14 U H5 7.000 . 7.000 4.584 3.893 4.965 . 0 0 "[ . ]" 1
51 1 14 U H6 1 15 C H6 7.000 . 7.000 5.186 4.515 5.509 . 0 0 "[ . ]" 1
52 1 15 C H6 1 16 U H6 7.000 . 7.000 5.455 5.206 5.769 . 0 0 "[ . ]" 1
53 1 16 U H6 1 17 C H6 7.000 . 7.000 6.173 5.984 6.299 . 0 0 "[ . ]" 1
54 1 1 G H1' 1 2 G H1' 5.900 . 5.900 5.540 5.360 5.706 . 0 0 "[ . ]" 1
55 1 2 G H1' 1 3 G H1' 5.900 . 5.900 5.606 5.157 5.868 . 0 0 "[ . ]" 1
56 1 3 G H1' 1 4 A H1' 5.900 . 5.900 5.741 5.649 5.845 . 0 0 "[ . ]" 1
57 1 4 A H1' 1 5 C H1' 5.900 . 5.900 5.512 4.979 5.902 0.002 6 0 "[ . ]" 1
58 1 5 C H1' 1 6 C H1' 5.900 . 5.900 5.347 5.017 5.612 . 0 0 "[ . ]" 1
59 1 6 C H1' 1 7 U H1' 5.900 . 5.900 5.899 5.846 5.919 0.019 7 0 "[ . ]" 1
60 1 7 U H1' 1 8 U H1' 5.900 . 5.900 5.720 5.474 5.903 0.003 2 0 "[ . ]" 1
61 1 11 A H1' 1 12 A H1' 7.000 . 7.000 5.075 5.061 5.129 . 0 0 "[ . ]" 1
62 1 12 A H1' 1 13 G H1' 5.900 . 5.900 5.898 5.847 5.922 0.022 5 0 "[ . ]" 1
63 1 13 G H1' 1 14 U H1' 5.900 . 5.900 5.887 5.826 5.921 0.021 5 0 "[ . ]" 1
64 1 14 U H1' 1 15 C H1' 5.900 . 5.900 5.864 5.593 5.912 0.012 3 0 "[ . ]" 1
65 1 15 C H1' 1 16 U H1' 5.900 . 5.900 5.872 5.746 5.908 0.008 3 0 "[ . ]" 1
66 1 16 U H1' 1 17 C H1' 5.900 . 5.900 5.724 5.479 5.902 0.002 6 0 "[ . ]" 1
67 1 14 U H1' 1 14 U H5 6.000 . 6.000 5.395 5.392 5.399 . 0 0 "[ . ]" 1
68 1 11 A H2 1 12 A H8 6.000 . 6.000 6.051 6.044 6.058 0.058 1 0 "[ . ]" 1
69 1 11 A H2 1 12 A H1' 5.000 . 5.000 2.866 2.845 2.882 . 0 0 "[ . ]" 1
70 1 12 A H1' 1 12 A H2 5.000 . 5.000 4.791 4.776 4.810 . 0 0 "[ . ]" 1
71 1 12 A H2 1 12 A H8 6.000 . 6.000 6.417 6.416 6.418 0.418 4 0 "[ . ]" 1
72 1 12 A H2 1 13 G H8 5.000 . 5.000 5.017 5.011 5.030 0.030 2 0 "[ . ]" 1
73 1 1 G H8 1 1 G HO2' 3.900 . 3.900 5.216 5.066 5.508 1.608 3 8 [**+****-] 1
74 1 1 G H3' 1 1 G H8 2.900 . 2.900 2.704 2.556 2.830 . 0 0 "[ . ]" 1
75 1 1 G H4' 1 1 G H8 4.200 . 4.200 4.241 4.238 4.244 0.044 1 0 "[ . ]" 1
76 1 2 G H8 1 2 G HO2' 4.000 . 4.000 5.277 5.084 5.481 1.481 8 8 [*-*****+] 1
77 1 2 G H3' 1 2 G H8 5.000 . 5.000 2.732 2.651 2.884 . 0 0 "[ . ]" 1
78 1 2 G H5' 1 2 G H8 5.000 . 5.000 3.716 3.626 3.842 . 0 0 "[ . ]" 1
79 1 2 G H5'' 1 2 G H8 5.000 . 5.000 4.042 3.943 4.115 . 0 0 "[ . ]" 1
80 1 2 G HO2' 1 3 G H8 4.000 . 4.000 4.649 3.519 5.509 1.509 2 5 "[ + -*** ]" 1
81 1 2 G H3' 1 3 G H8 5.000 . 5.000 3.624 3.249 3.900 . 0 0 "[ . ]" 1
82 1 3 G H8 1 3 G HO2' 5.000 . 5.000 5.247 5.099 5.613 0.613 8 1 "[ . +]" 1
83 1 3 G H3' 1 3 G H8 5.000 . 5.000 2.820 2.652 2.989 . 0 0 "[ . ]" 1
84 1 3 G HO2' 1 4 A H8 5.000 . 5.000 4.359 3.608 4.879 . 0 0 "[ . ]" 1
85 1 3 G H3' 1 4 A H8 5.000 . 5.000 3.235 2.803 3.620 . 0 0 "[ . ]" 1
86 1 4 A H8 1 4 A HO2' 5.000 . 5.000 5.474 5.169 5.688 0.688 7 4 "[* .-+*]" 1
87 1 4 A H3' 1 4 A H8 5.000 . 5.000 3.035 2.909 3.123 . 0 0 "[ . ]" 1
88 1 4 A H5' 1 4 A H8 5.000 . 5.000 3.873 3.822 3.919 . 0 0 "[ . ]" 1
89 1 4 A H5'' 1 4 A H8 5.000 . 5.000 3.969 3.885 4.048 . 0 0 "[ . ]" 1
90 1 4 A HO2' 1 5 C H6 4.000 . 4.000 3.732 2.910 4.540 0.540 5 1 "[ + ]" 1
91 1 5 C H6 1 5 C HO2' 5.000 . 5.000 5.225 4.935 5.476 0.476 4 0 "[ . ]" 1
92 1 5 C H3' 1 5 C H6 4.000 . 4.000 2.871 2.660 2.978 . 0 0 "[ . ]" 1
93 1 5 C H5' 1 5 C H6 5.000 . 5.000 3.629 3.615 3.643 . 0 0 "[ . ]" 1
94 1 5 C H5'' 1 5 C H6 5.000 . 5.000 3.652 3.541 3.723 . 0 0 "[ . ]" 1
95 1 5 C HO2' 1 6 C H6 4.000 . 4.000 4.165 3.645 4.590 0.590 3 2 "[ -+ . ]" 1
96 1 5 C H3' 1 6 C H6 4.000 . 4.000 2.791 2.494 2.950 . 0 0 "[ . ]" 1
97 1 6 C H6 1 6 C HO2' 5.000 . 5.000 5.303 4.961 5.483 0.483 6 0 "[ . ]" 1
98 1 6 C H3' 1 7 U H6 6.000 . 6.000 2.767 2.537 2.873 . 0 0 "[ . ]" 1
99 1 7 U H6 1 7 U HO2' 5.000 . 5.000 5.381 5.055 5.548 0.548 8 1 "[ . +]" 1
100 1 7 U H3' 1 7 U H6 4.000 . 4.000 2.978 2.797 3.093 . 0 0 "[ . ]" 1
101 1 7 U H3' 1 8 U H6 5.000 . 5.000 3.281 2.397 3.847 . 0 0 "[ . ]" 1
102 1 8 U H6 1 8 U HO2' 4.000 . 4.000 5.142 5.002 5.390 1.390 5 8 [-***+***] 1
103 1 8 U HO2' 1 9 C H6 5.000 . 5.000 2.893 2.043 3.350 . 0 0 "[ . ]" 1
104 1 8 U H3' 1 9 C H6 5.000 . 5.000 4.800 4.653 5.012 0.012 6 0 "[ . ]" 1
105 1 9 C H6 1 9 C HO2' 5.000 . 5.000 4.978 4.798 5.258 0.258 4 0 "[ . ]" 1
106 1 9 C H3' 1 9 C H6 5.000 . 5.000 2.778 2.546 3.002 . 0 0 "[ . ]" 1
107 1 9 C HO2' 1 10 C H6 5.000 . 5.000 5.322 3.904 5.869 0.869 1 5 "[+** - *]" 1
108 1 9 C H3' 1 10 C H6 5.000 . 5.000 3.344 3.033 3.965 . 0 0 "[ . ]" 1
109 1 10 C H3' 1 10 C H6 5.000 . 5.000 3.242 2.938 3.406 . 0 0 "[ . ]" 1
110 1 11 A H8 1 11 A HO2' 5.000 . 5.000 5.466 5.179 5.565 0.565 2 4 "[-+* . *]" 1
111 1 11 A H3' 1 11 A H8 4.000 . 4.000 3.253 3.237 3.283 . 0 0 "[ . ]" 1
112 1 11 A H5' 1 11 A H8 4.000 . 4.000 3.931 3.915 3.951 . 0 0 "[ . ]" 1
113 1 11 A H5'' 1 11 A H8 4.000 . 4.000 3.812 2.451 4.020 0.020 4 0 "[ . ]" 1
114 1 11 A HO2' 1 12 A H8 5.000 . 5.000 4.769 4.526 5.156 0.156 4 0 "[ . ]" 1
115 1 11 A H3' 1 12 A H8 5.000 . 5.000 2.304 2.302 2.306 . 0 0 "[ . ]" 1
116 1 12 A H8 1 12 A HO2' 4.000 . 4.000 5.517 5.192 5.783 1.783 3 8 [*-+*****] 1
117 1 12 A H3' 1 12 A H8 4.000 . 4.000 3.293 3.263 3.335 . 0 0 "[ . ]" 1
118 1 12 A HO2' 1 13 G H8 5.000 . 5.000 3.984 3.202 4.770 . 0 0 "[ . ]" 1
119 1 13 G H8 1 13 G HO2' 5.000 . 5.000 5.334 5.135 5.658 0.658 2 2 "[ + .- ]" 1
120 1 13 G HO2' 1 14 U H6 4.000 . 4.000 4.084 2.877 4.846 0.846 4 3 "[* +. - ]" 1
121 1 14 U H6 1 14 U HO2' 4.000 . 4.000 5.051 4.783 5.268 1.268 6 8 [*****+*-] 1
122 1 14 U H3' 1 15 C H6 5.000 . 5.000 3.389 2.808 3.693 . 0 0 "[ . ]" 1
123 1 15 C H6 1 15 C HO2' 5.000 . 5.000 5.129 4.876 5.488 0.488 8 0 "[ . ]" 1
124 1 15 C H3' 1 15 C H6 5.000 . 5.000 2.974 2.880 3.093 . 0 0 "[ . ]" 1
125 1 15 C HO2' 1 16 U H6 5.000 . 5.000 4.325 3.540 4.788 . 0 0 "[ . ]" 1
126 1 15 C H3' 1 16 U H6 5.000 . 5.000 3.249 3.099 3.490 . 0 0 "[ . ]" 1
127 1 16 U H6 1 16 U HO2' 5.000 . 5.000 5.165 4.894 5.577 0.577 1 1 "[+ . ]" 1
128 1 16 U H3' 1 16 U H6 5.000 . 5.000 3.082 3.017 3.128 . 0 0 "[ . ]" 1
129 1 17 C H6 1 17 C HO2' 3.900 . 3.900 5.219 4.876 5.499 1.599 2 8 [*+-*****] 1
130 1 17 C H3' 1 17 C H6 2.900 . 2.900 2.902 2.898 2.905 0.005 5 0 "[ . ]" 1
131 1 17 C H4' 1 17 C H6 4.200 . 4.200 3.959 3.958 3.962 . 0 0 "[ . ]" 1
132 1 2 G H1' 1 2 G HO2' 4.000 . 4.000 2.668 2.010 3.300 . 0 0 "[ . ]" 1
133 1 2 G H1' 1 2 G H3' 4.000 . 4.000 3.854 3.853 3.854 . 0 0 "[ . ]" 1
134 1 2 G H1' 1 2 G H5' 6.000 . 6.000 4.701 4.643 4.787 . 0 0 "[ . ]" 1
135 1 2 G H1' 1 2 G H5'' 6.000 . 6.000 5.216 5.198 5.221 . 0 0 "[ . ]" 1
136 1 3 G H1' 1 3 G HO2' 5.000 . 5.000 2.719 2.095 3.326 . 0 0 "[ . ]" 1
137 1 3 G H1' 1 3 G H3' 5.000 . 5.000 3.845 3.843 3.846 . 0 0 "[ . ]" 1
138 1 3 G H1' 1 3 G H5' 5.000 . 5.000 4.835 4.834 4.836 . 0 0 "[ . ]" 1
139 1 3 G H1' 1 3 G H5'' 5.000 . 5.000 5.156 5.156 5.157 0.157 3 0 "[ . ]" 1
140 1 4 A H1' 1 4 A HO2' 4.000 . 4.000 2.772 1.963 3.417 . 0 0 "[ . ]" 1
141 1 4 A H1' 1 4 A H3' 5.000 . 5.000 3.854 3.852 3.855 . 0 0 "[ . ]" 1
142 1 4 A H1' 1 4 A H5' 6.000 . 6.000 4.814 4.779 4.845 . 0 0 "[ . ]" 1
143 1 4 A H1' 1 4 A H5'' 6.000 . 6.000 5.189 5.178 5.201 . 0 0 "[ . ]" 1
144 1 4 A HO2' 1 5 C H1' 5.000 . 5.000 4.267 3.362 4.988 . 0 0 "[ . ]" 1
145 1 5 C H1' 1 5 C HO2' 4.000 . 4.000 3.049 2.603 3.407 . 0 0 "[ . ]" 1
146 1 5 C H1' 1 5 C H3' 4.000 . 4.000 3.845 3.844 3.848 . 0 0 "[ . ]" 1
147 1 5 C H1' 1 5 C H4' 4.000 . 4.000 3.331 3.328 3.333 . 0 0 "[ . ]" 1
148 1 5 C H1' 1 5 C H5' 5.000 . 5.000 4.832 4.830 4.834 . 0 0 "[ . ]" 1
149 1 5 C H1' 1 5 C H5'' 5.000 . 5.000 5.155 5.154 5.156 0.156 3 0 "[ . ]" 1
150 1 6 C H1' 1 6 C HO2' 4.000 . 4.000 2.669 1.957 3.392 . 0 0 "[ . ]" 1
151 1 6 C H1' 1 6 C H3' 4.000 . 4.000 3.854 3.853 3.855 . 0 0 "[ . ]" 1
152 1 6 C H1' 1 6 C H4' 4.000 . 4.000 3.339 3.338 3.342 . 0 0 "[ . ]" 1
153 1 6 C HO2' 1 7 U H1' 6.000 . 6.000 4.642 4.163 5.321 . 0 0 "[ . ]" 1
154 1 7 U H1' 1 7 U HO2' 4.000 . 4.000 3.170 2.302 3.413 . 0 0 "[ . ]" 1
155 1 7 U H1' 1 7 U H3' 4.000 . 4.000 3.855 3.854 3.856 . 0 0 "[ . ]" 1
156 1 8 U H1' 1 8 U HO2' 4.000 . 4.000 2.408 1.987 3.273 . 0 0 "[ . ]" 1
157 1 8 U H1' 1 8 U H3' 5.000 . 5.000 3.847 3.846 3.848 . 0 0 "[ . ]" 1
158 1 8 U H1' 1 8 U H4' 4.000 . 4.000 3.319 3.301 3.331 . 0 0 "[ . ]" 1
159 1 8 U H1' 1 8 U H5' 5.000 . 5.000 5.035 4.843 5.152 0.152 7 0 "[ . ]" 1
160 1 8 U H1' 1 8 U H5'' 5.000 . 5.000 4.738 4.478 5.152 0.152 2 0 "[ . ]" 1
161 1 9 C H1' 1 9 C HO2' 4.000 . 4.000 2.464 2.004 3.195 . 0 0 "[ . ]" 1
162 1 9 C H1' 1 9 C H3' 5.000 . 5.000 3.856 3.854 3.858 . 0 0 "[ . ]" 1
163 1 9 C H1' 1 9 C H4' 4.000 . 4.000 3.336 3.324 3.340 . 0 0 "[ . ]" 1
164 1 10 C H1' 1 10 C HO2' 5.000 . 5.000 2.588 1.953 3.227 . 0 0 "[ . ]" 1
165 1 10 C H1' 1 10 C H3' 4.000 . 4.000 3.853 3.852 3.855 . 0 0 "[ . ]" 1
166 1 11 A H1' 1 11 A HO2' 4.000 . 4.000 2.647 1.978 3.285 . 0 0 "[ . ]" 1
167 1 11 A H1' 1 11 A H3' 5.000 . 5.000 3.837 3.836 3.837 . 0 0 "[ . ]" 1
168 1 11 A H1' 1 11 A H5' 5.000 . 5.000 4.878 4.837 5.133 0.133 7 0 "[ . ]" 1
169 1 11 A H1' 1 11 A H5'' 5.000 . 5.000 5.067 4.464 5.155 0.155 8 0 "[ . ]" 1
170 1 11 A HO2' 1 12 A H1' 5.000 . 5.000 5.182 4.577 5.898 0.898 7 3 "[ * +-]" 1
171 1 11 A H3' 1 12 A H1' 5.000 . 5.000 5.120 5.114 5.126 0.126 5 0 "[ . ]" 1
172 1 12 A H1' 1 12 A HO2' 5.000 . 5.000 2.816 1.967 3.196 . 0 0 "[ . ]" 1
173 1 12 A H1' 1 12 A H3' 4.000 . 4.000 3.851 3.850 3.852 . 0 0 "[ . ]" 1
174 1 13 G H1' 1 13 G HO2' 5.000 . 5.000 2.599 2.009 3.301 . 0 0 "[ . ]" 1
175 1 13 G H1' 1 13 G H3' 5.000 . 5.000 3.846 3.844 3.848 . 0 0 "[ . ]" 1
176 1 13 G H1' 1 13 G H5' 5.000 . 5.000 4.831 4.826 4.834 . 0 0 "[ . ]" 1
177 1 13 G H1' 1 13 G H5'' 5.000 . 5.000 5.157 5.155 5.159 0.159 2 0 "[ . ]" 1
178 1 16 U H1' 1 16 U HO2' 4.000 . 4.000 2.621 1.964 3.214 . 0 0 "[ . ]" 1
179 1 16 U H1' 1 16 U H3' 4.000 . 4.000 3.847 3.845 3.848 . 0 0 "[ . ]" 1
180 1 16 U H1' 1 16 U H5' 5.000 . 5.000 4.833 4.832 4.833 . 0 0 "[ . ]" 1
181 1 16 U H1' 1 16 U H5'' 5.000 . 5.000 5.155 5.155 5.157 0.157 2 0 "[ . ]" 1
182 1 6 C HO2' 1 7 U H5 6.000 . 6.000 5.870 5.363 6.302 0.302 3 0 "[ . ]" 1
183 1 7 U H5 1 7 U HO2' 6.000 . 6.000 7.304 6.999 7.432 1.432 4 8 [***+*-**] 1
184 1 6 C H3' 1 7 U H5 6.000 . 6.000 2.951 2.731 3.131 . 0 0 "[ . ]" 1
185 1 7 U HO2' 1 8 U H5 6.000 . 6.000 6.130 5.508 6.996 0.996 1 2 "[+ -. ]" 1
186 1 9 C H3' 1 10 C H5 5.000 . 5.000 4.534 3.388 4.955 . 0 0 "[ . ]" 1
187 1 13 G H3' 1 14 U H5 5.000 . 5.000 3.381 2.853 3.707 . 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 26
_Distance_constraint_stats_list.Viol_count 12
_Distance_constraint_stats_list.Viol_total 0.582
_Distance_constraint_stats_list.Viol_max 0.016
_Distance_constraint_stats_list.Viol_rms 0.0017
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0003
_Distance_constraint_stats_list.Viol_average_violations_only 0.0061
_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 0.000 0.000 . 0 "[ . ]"
1 2 G 0.003 0.003 6 0 "[ . ]"
1 3 G 0.008 0.006 5 0 "[ . ]"
1 4 A 0.015 0.006 3 0 "[ . ]"
1 5 C 0.047 0.016 8 0 "[ . ]"
1 13 G 0.047 0.016 8 0 "[ . ]"
1 14 U 0.015 0.006 3 0 "[ . ]"
1 15 C 0.008 0.006 5 0 "[ . ]"
1 16 U 0.003 0.003 6 0 "[ . ]"
1 17 C 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 O6 1 17 C H41 2.000 . 2.400 2.123 1.991 2.384 . 0 0 "[ . ]" 2
2 1 1 G O6 1 17 C N4 2.900 2.600 3.500 2.945 2.723 3.144 . 0 0 "[ . ]" 2
3 1 1 G H1 1 17 C N3 2.000 . 2.400 2.078 1.907 2.319 . 0 0 "[ . ]" 2
4 1 1 G N1 1 17 C N3 2.900 2.600 3.500 3.071 2.915 3.230 . 0 0 "[ . ]" 2
5 1 1 G H21 1 17 C O2 2.000 . 2.400 2.100 1.869 2.389 . 0 0 "[ . ]" 2
6 1 1 G N2 1 17 C O2 2.900 2.600 3.500 3.090 2.860 3.396 . 0 0 "[ . ]" 2
7 1 2 G O6 1 16 U H3 2.000 . 2.400 2.230 1.983 2.403 0.003 6 0 "[ . ]" 2
8 1 2 G O6 1 16 U N3 2.900 2.600 3.500 3.054 2.760 3.210 . 0 0 "[ . ]" 2
9 1 2 G H1 1 16 U O2 2.000 . 2.400 2.264 1.850 2.382 . 0 0 "[ . ]" 2
10 1 2 G N1 1 16 U O2 2.900 2.600 3.500 3.199 2.856 3.341 . 0 0 "[ . ]" 2
11 1 3 G O6 1 15 C H41 2.000 . 2.400 2.033 1.802 2.402 0.002 2 0 "[ . ]" 2
12 1 3 G O6 1 15 C N4 2.900 2.600 3.500 2.976 2.725 3.327 . 0 0 "[ . ]" 2
13 1 3 G H1 1 15 C N3 2.000 . 2.400 2.159 2.091 2.247 . 0 0 "[ . ]" 2
14 1 3 G N1 1 15 C N3 2.900 2.600 3.500 3.131 3.053 3.221 . 0 0 "[ . ]" 2
15 1 3 G H21 1 15 C O2 2.000 . 2.400 2.214 1.875 2.406 0.006 5 0 "[ . ]" 2
16 1 3 G N2 1 15 C O2 2.900 2.600 3.500 3.194 2.828 3.382 . 0 0 "[ . ]" 2
17 1 4 A H61 1 14 U O4 2.000 . 2.400 2.119 1.794 2.405 0.006 3 0 "[ . ]" 2
18 1 4 A N6 1 14 U O4 2.900 2.600 3.500 3.100 2.687 3.406 . 0 0 "[ . ]" 2
19 1 4 A N1 1 14 U H3 2.000 . 2.400 2.229 2.077 2.403 0.003 2 0 "[ . ]" 2
20 1 4 A N1 1 14 U N3 2.900 2.600 3.500 3.176 2.988 3.403 . 0 0 "[ . ]" 2
21 1 5 C H41 1 13 G O6 2.000 . 2.400 1.925 1.805 2.144 . 0 0 "[ . ]" 2
22 1 5 C N4 1 13 G O6 2.900 2.600 3.500 2.881 2.697 3.151 . 0 0 "[ . ]" 2
23 1 5 C N3 1 13 G H1 2.000 . 2.400 2.188 2.098 2.293 . 0 0 "[ . ]" 2
24 1 5 C N3 1 13 G N1 2.900 2.600 3.500 3.182 3.097 3.300 . 0 0 "[ . ]" 2
25 1 5 C O2 1 13 G H21 2.000 . 2.400 2.395 2.354 2.416 0.016 8 0 "[ . ]" 2
26 1 5 C O2 1 13 G N2 2.900 2.600 3.500 3.385 3.358 3.411 . 0 0 "[ . ]" 2
stop_
save_
Contact the webmaster for help, if required. Thursday, May 23, 2024 12:56:34 PM GMT (wattos1)