NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
368388 |
1atv   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1atv
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 196
_Distance_constraint_stats_list.Viol_count 45
_Distance_constraint_stats_list.Viol_total 6.717
_Distance_constraint_stats_list.Viol_max 0.179
_Distance_constraint_stats_list.Viol_rms 0.0131
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0021
_Distance_constraint_stats_list.Viol_average_violations_only 0.0373
_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 0.000 0.000 . 0 "[ ]"
1 2 G 0.005 0.005 2 0 "[ ]"
1 3 G 0.005 0.005 2 0 "[ ]"
1 4 A 0.000 0.000 . 0 "[ ]"
1 5 C 0.099 0.030 2 0 "[ ]"
1 6 C 0.784 0.140 2 0 "[ ]"
1 7 A 0.685 0.140 2 0 "[ ]"
1 8 G 0.183 0.069 1 0 "[ ]"
1 9 A 0.245 0.179 3 0 "[ ]"
1 10 A 0.352 0.048 3 0 "[ ]"
1 11 G 0.291 0.048 3 0 "[ ]"
1 12 G 0.005 0.005 3 0 "[ ]"
1 13 U 0.000 0.000 . 0 "[ ]"
1 14 C 0.029 0.012 3 0 "[ ]"
1 15 C 0.103 0.033 1 0 "[ ]"
1 16 C 0.142 0.033 1 0 "[ ]"
1 17 G 0.068 0.028 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' 1 1 G H2' 1.800 . 3.000 2.855 2.851 2.856 . 0 0 "[ ]" 1
2 1 1 G H1' 1 1 G H3' 2.500 2.500 5.000 3.916 3.913 3.918 . 0 0 "[ ]" 1
3 1 1 G H1' 1 1 G H4' 2.000 . 4.000 3.033 3.029 3.041 . 0 0 "[ ]" 1
4 1 1 G H1' 1 1 G H8 2.000 . 4.000 3.624 3.617 3.632 . 0 0 "[ ]" 1
5 1 1 G H2' 1 1 G H8 2.500 2.500 5.000 4.176 4.160 4.189 . 0 0 "[ ]" 1
6 1 1 G H3' 1 1 G H8 2.000 . 4.000 3.795 3.776 3.806 . 0 0 "[ ]" 1
7 1 1 G H1' 1 2 G H8 2.000 . 5.000 4.742 4.684 4.763 . 0 0 "[ ]" 1
8 1 1 G H2' 1 2 G H8 1.800 . 3.000 2.000 1.959 2.023 . 0 0 "[ ]" 1
9 1 1 G H3' 1 2 G H8 2.000 . 4.000 3.505 3.476 3.524 . 0 0 "[ ]" 1
10 1 1 G H8 1 2 G H8 3.000 3.000 6.000 5.893 5.796 5.940 . 0 0 "[ ]" 1
11 1 1 G H1 1 2 G H1 3.200 3.200 4.500 3.520 3.447 3.668 . 0 0 "[ ]" 1
12 1 1 G H2' 1 2 G H1' 2.500 2.500 5.000 4.871 4.835 4.961 . 0 0 "[ ]" 1
13 1 2 G H1' 1 2 G H2' 1.800 . 3.000 2.749 2.744 2.756 . 0 0 "[ ]" 1
14 1 2 G H1' 1 2 G H3' 2.500 2.500 5.000 3.842 3.839 3.843 . 0 0 "[ ]" 1
15 1 2 G H1' 1 2 G H4' 2.000 . 4.000 3.391 3.353 3.416 . 0 0 "[ ]" 1
16 1 2 G H1' 1 2 G H8 2.000 . 4.000 3.790 3.774 3.798 . 0 0 "[ ]" 1
17 1 2 G H2' 1 2 G H8 2.500 2.500 5.000 3.948 3.926 3.995 . 0 0 "[ ]" 1
18 1 2 G H3' 1 2 G H8 2.000 . 4.000 2.755 2.725 2.787 . 0 0 "[ ]" 1
19 1 2 G H1' 1 3 G H8 2.000 . 5.000 4.588 4.544 4.644 . 0 0 "[ ]" 1
20 1 2 G H2' 1 3 G H8 1.800 . 3.000 1.984 1.964 2.005 . 0 0 "[ ]" 1
21 1 2 G H3' 1 3 G H8 2.000 . 4.000 2.936 2.783 3.122 . 0 0 "[ ]" 1
22 1 2 G H8 1 3 G H8 3.000 3.000 6.000 4.564 4.466 4.751 . 0 0 "[ ]" 1
23 1 2 G H1 1 3 G H1 3.200 3.200 4.500 3.434 3.290 3.525 . 0 0 "[ ]" 1
24 1 2 G H2' 1 3 G H1' 2.500 2.500 5.000 3.735 3.629 3.881 . 0 0 "[ ]" 1
25 1 3 G H1' 1 3 G H2' 1.800 . 3.000 2.756 2.751 2.758 . 0 0 "[ ]" 1
26 1 3 G H1' 1 3 G H3' 2.500 2.500 5.000 3.840 3.837 3.843 . 0 0 "[ ]" 1
27 1 3 G H1' 1 3 G H4' 2.000 . 4.000 3.349 3.339 3.369 . 0 0 "[ ]" 1
28 1 3 G H1' 1 3 G H8 2.000 . 4.000 3.781 3.762 3.803 . 0 0 "[ ]" 1
29 1 3 G H2' 1 3 G H8 2.500 2.500 5.000 3.992 3.922 4.054 . 0 0 "[ ]" 1
30 1 3 G H3' 1 3 G H8 2.000 . 4.000 2.851 2.762 2.915 . 0 0 "[ ]" 1
31 1 3 G H1' 1 4 A H8 2.000 . 5.000 4.784 4.688 4.870 . 0 0 "[ ]" 1
32 1 3 G H2' 1 4 A H8 1.800 . 3.000 2.103 2.007 2.181 . 0 0 "[ ]" 1
33 1 3 G H3' 1 4 A H8 2.000 . 4.000 3.053 2.932 3.094 . 0 0 "[ ]" 1
34 1 3 G H8 1 4 A H8 3.000 3.000 6.000 4.875 4.778 4.936 . 0 0 "[ ]" 1
35 1 3 G H2' 1 4 A H1' 2.500 2.500 5.000 3.929 3.764 3.987 . 0 0 "[ ]" 1
36 1 4 A H1' 1 4 A H2' 1.800 . 3.000 2.752 2.750 2.753 . 0 0 "[ ]" 1
37 1 4 A H1' 1 4 A H3' 2.500 2.500 5.000 3.847 3.842 3.850 . 0 0 "[ ]" 1
38 1 4 A H1' 1 4 A H4' 2.000 . 4.000 3.391 3.387 3.402 . 0 0 "[ ]" 1
39 1 4 A H1' 1 4 A H8 2.000 . 4.000 3.813 3.794 3.825 . 0 0 "[ ]" 1
40 1 4 A H2' 1 4 A H8 2.500 2.500 5.000 3.906 3.862 3.966 . 0 0 "[ ]" 1
41 1 4 A H3' 1 4 A H8 2.000 . 4.000 2.704 2.657 2.774 . 0 0 "[ ]" 1
42 1 4 A H1' 1 4 A H2 3.000 3.000 7.000 4.641 4.619 4.677 . 0 0 "[ ]" 1
43 1 4 A H1' 1 5 C H6 2.000 . 5.000 4.780 4.723 4.836 . 0 0 "[ ]" 1
44 1 4 A H2' 1 5 C H6 1.800 . 3.000 2.105 2.059 2.162 . 0 0 "[ ]" 1
45 1 4 A H3' 1 5 C H6 2.000 . 4.000 3.080 2.902 3.148 . 0 0 "[ ]" 1
46 1 4 A H2' 1 5 C H5 2.000 . 4.500 3.564 3.511 3.589 . 0 0 "[ ]" 1
47 1 4 A H3' 1 5 C H5 2.000 . 4.500 3.160 2.960 3.233 . 0 0 "[ ]" 1
48 1 4 A H2' 1 5 C H1' 3.000 3.000 5.500 3.885 3.818 4.034 . 0 0 "[ ]" 1
49 1 4 A H8 1 5 C H6 2.500 2.500 5.000 4.778 4.752 4.808 . 0 0 "[ ]" 1
50 1 4 A H8 1 5 C H5 2.500 2.500 5.000 3.734 3.557 3.820 . 0 0 "[ ]" 1
51 1 4 A H2 1 5 C H1' 2.000 . 4.500 3.673 3.504 3.881 . 0 0 "[ ]" 1
52 1 5 C H1' 1 5 C H2' 1.800 . 3.200 2.765 2.763 2.767 . 0 0 "[ ]" 1
53 1 5 C H1' 1 5 C H3' 2.500 2.500 5.000 3.858 3.858 3.859 . 0 0 "[ ]" 1
54 1 5 C H1' 1 5 C H4' 2.000 . 4.000 3.347 3.332 3.354 . 0 0 "[ ]" 1
55 1 5 C H1' 1 5 C H6 2.000 . 4.000 3.644 3.624 3.660 . 0 0 "[ ]" 1
56 1 5 C H2' 1 5 C H6 2.500 2.500 5.000 3.680 3.623 3.749 . 0 0 "[ ]" 1
57 1 5 C H3' 1 5 C H6 2.000 . 4.000 2.475 2.392 2.577 . 0 0 "[ ]" 1
58 1 5 C H1' 1 6 C H6 2.000 . 5.000 4.983 4.916 5.009 0.009 1 0 "[ ]" 1
59 1 5 C H2' 1 6 C H6 1.800 . 3.000 2.247 2.182 2.274 . 0 0 "[ ]" 1
60 1 5 C H3' 1 6 C H6 2.000 . 4.000 3.405 3.343 3.541 . 0 0 "[ ]" 1
61 1 5 C H2' 1 6 C H5 2.000 . 4.500 2.835 2.702 2.981 . 0 0 "[ ]" 1
62 1 5 C H3' 1 6 C H5 2.000 . 4.500 3.170 3.133 3.224 . 0 0 "[ ]" 1
63 1 5 C H5 1 6 C H5 2.500 2.500 5.500 3.828 3.673 4.152 . 0 0 "[ ]" 1
64 1 5 C H6 1 6 C H6 3.000 3.000 5.500 5.085 4.957 5.305 . 0 0 "[ ]" 1
65 1 5 C H2' 1 6 C H1' 2.500 2.500 5.000 4.843 4.706 4.982 . 0 0 "[ ]" 1
66 1 6 C H1' 1 6 C H2' 1.800 . 3.200 2.759 2.758 2.760 . 0 0 "[ ]" 1
67 1 6 C H1' 1 6 C H3' 2.500 2.500 5.000 3.834 3.819 3.858 . 0 0 "[ ]" 1
68 1 6 C H1' 1 6 C H4' 2.000 . 4.000 3.340 3.317 3.384 . 0 0 "[ ]" 1
69 1 6 C H1' 1 6 C H6 2.000 . 4.000 3.653 3.638 3.671 . 0 0 "[ ]" 1
70 1 6 C H2' 1 6 C H6 2.500 2.500 5.000 3.631 3.552 3.687 . 0 0 "[ ]" 1
71 1 6 C H3' 1 6 C H6 2.000 . 4.000 2.387 2.273 2.462 . 0 0 "[ ]" 1
72 1 6 C H1' 1 7 A H8 2.000 . 5.000 5.089 5.014 5.140 0.140 2 0 "[ ]" 1
73 1 6 C H2' 1 7 A H8 1.800 . 3.300 2.988 2.728 3.106 . 0 0 "[ ]" 1
74 1 6 C H3' 1 7 A H8 2.000 . 4.000 1.926 1.879 2.032 0.121 2 0 "[ ]" 1
75 1 6 C H2' 1 7 A H1' 2.500 2.500 5.000 4.515 4.111 4.836 . 0 0 "[ ]" 1
76 1 6 C H6 1 7 A H8 3.000 3.000 6.000 3.190 3.115 3.320 . 0 0 "[ ]" 1
77 1 7 A H1' 1 7 A H2' 1.800 . 3.500 2.754 2.752 2.757 . 0 0 "[ ]" 1
78 1 7 A H1' 1 7 A H8 2.000 . 4.000 3.752 3.747 3.759 . 0 0 "[ ]" 1
79 1 7 A H2' 1 7 A H8 2.500 2.500 5.000 4.012 3.991 4.027 . 0 0 "[ ]" 1
80 1 7 A H3' 1 7 A H8 2.000 . 4.000 2.942 2.890 3.021 . 0 0 "[ ]" 1
81 1 8 G H1' 1 8 G H2' 1.800 . 3.200 2.878 2.854 2.897 . 0 0 "[ ]" 1
82 1 8 G H1' 1 8 G H4' 2.000 . 4.000 2.972 2.906 3.057 . 0 0 "[ ]" 1
83 1 8 G H1' 1 8 G H8 2.000 . 4.000 3.755 3.610 3.912 . 0 0 "[ ]" 1
84 1 8 G H2' 1 8 G H8 2.000 . 4.000 3.416 2.410 4.069 0.069 1 0 "[ ]" 1
85 1 8 G H3' 1 8 G H8 2.000 . 4.000 3.311 2.504 4.023 0.023 1 0 "[ ]" 1
86 1 9 A H1' 1 9 A H2' 1.800 . 3.200 2.886 2.831 3.042 . 0 0 "[ ]" 1
87 1 9 A H1' 1 9 A H4' 2.000 . 4.000 3.226 3.078 3.570 . 0 0 "[ ]" 1
88 1 9 A H1' 1 9 A H8 2.000 . 4.000 3.812 3.785 3.865 . 0 0 "[ ]" 1
89 1 9 A H2' 1 9 A H8 2.000 . 4.000 2.049 2.015 2.098 . 0 0 "[ ]" 1
90 1 9 A H3' 1 9 A H8 2.000 . 4.000 3.062 2.674 4.179 0.179 3 0 "[ ]" 1
91 1 9 A H1' 1 10 A H8 2.000 . 4.000 3.760 2.974 4.033 0.033 2 0 "[ ]" 1
92 1 9 A H2' 1 10 A H8 1.800 . 3.000 2.334 2.013 2.949 . 0 0 "[ ]" 1
93 1 9 A H3' 1 10 A H8 2.000 . 4.500 4.446 4.286 4.501 0.001 3 0 "[ ]" 1
94 1 9 A H8 1 10 A H8 3.000 3.000 6.000 3.252 3.005 3.968 . 0 0 "[ ]" 1
95 1 10 A H1' 1 10 A H2' 1.800 . 3.000 2.871 2.846 2.941 . 0 0 "[ ]" 1
96 1 10 A H1' 1 10 A H4' 2.000 . 4.000 2.953 2.725 3.034 . 0 0 "[ ]" 1
97 1 10 A H1' 1 10 A H8 2.000 . 4.000 3.895 3.828 3.919 . 0 0 "[ ]" 1
98 1 10 A H2' 1 10 A H8 2.500 2.500 5.000 3.045 2.846 3.471 . 0 0 "[ ]" 1
99 1 10 A H3' 1 10 A H8 2.000 . 4.000 2.821 2.481 3.727 . 0 0 "[ ]" 1
100 1 10 A H1' 1 11 G H8 2.000 . 4.500 4.051 4.033 4.096 . 0 0 "[ ]" 1
101 1 10 A H2' 1 11 G H8 1.800 . 3.000 1.952 1.932 1.959 . 0 0 "[ ]" 1
102 1 10 A H3' 1 11 G H8 2.000 . 4.000 3.968 3.746 4.046 0.046 4 0 "[ ]" 1
103 1 10 A H8 1 11 G H8 3.000 3.000 6.000 4.872 4.658 5.317 . 0 0 "[ ]" 1
104 1 10 A H2' 1 11 G H1' 2.500 2.500 5.000 5.040 5.033 5.048 0.048 3 0 "[ ]" 1
105 1 11 G H1' 1 11 G H2' 1.800 . 3.000 2.749 2.743 2.753 . 0 0 "[ ]" 1
106 1 11 G H1' 1 11 G H3' 2.500 2.500 5.000 3.834 3.831 3.837 . 0 0 "[ ]" 1
107 1 11 G H1' 1 11 G H4' 2.000 . 4.000 3.352 3.335 3.387 . 0 0 "[ ]" 1
108 1 11 G H1' 1 11 G H8 2.000 . 4.000 3.841 3.806 3.855 . 0 0 "[ ]" 1
109 1 11 G H2' 1 11 G H8 2.500 2.500 5.000 3.759 3.720 3.856 . 0 0 "[ ]" 1
110 1 11 G H3' 1 11 G H8 2.000 . 4.000 2.499 2.457 2.605 . 0 0 "[ ]" 1
111 1 11 G H1' 1 12 G H8 2.000 . 4.500 4.467 4.449 4.505 0.005 3 0 "[ ]" 1
112 1 11 G H2' 1 12 G H8 1.800 . 3.000 1.983 1.941 2.000 . 0 0 "[ ]" 1
113 1 11 G H3' 1 12 G H8 2.000 . 4.000 3.103 3.053 3.121 . 0 0 "[ ]" 1
114 1 11 G H1 1 12 G H1 3.200 3.200 4.500 3.845 3.610 3.945 . 0 0 "[ ]" 1
115 1 11 G H2' 1 12 G H1' 2.500 2.500 5.000 3.594 3.584 3.609 . 0 0 "[ ]" 1
116 1 11 G H8 1 12 G H8 3.000 3.000 6.000 4.195 4.096 4.458 . 0 0 "[ ]" 1
117 1 12 G H1' 1 12 G H2' 1.800 . 3.000 2.781 2.759 2.791 . 0 0 "[ ]" 1
118 1 12 G H1' 1 12 G H3' 2.500 2.500 5.000 3.860 3.841 3.870 . 0 0 "[ ]" 1
119 1 12 G H1' 1 12 G H4' 2.000 . 4.000 3.251 3.220 3.327 . 0 0 "[ ]" 1
120 1 12 G H1' 1 12 G H8 2.000 . 4.000 3.746 3.738 3.761 . 0 0 "[ ]" 1
121 1 12 G H2' 1 12 G H8 2.500 2.500 5.000 4.057 4.052 4.059 . 0 0 "[ ]" 1
122 1 12 G H3' 1 12 G H8 2.000 . 4.000 3.112 2.956 3.182 . 0 0 "[ ]" 1
123 1 12 G H1' 1 13 U H6 2.000 . 5.000 4.918 4.826 4.955 . 0 0 "[ ]" 1
124 1 12 G H2' 1 13 U H6 1.800 . 3.000 2.180 2.116 2.217 . 0 0 "[ ]" 1
125 1 12 G H3' 1 13 U H6 2.000 . 4.000 3.457 3.246 3.587 . 0 0 "[ ]" 1
126 1 12 G H2' 1 13 U H5 2.000 . 4.500 3.141 2.978 3.489 . 0 0 "[ ]" 1
127 1 12 G H3' 1 13 U H5 2.000 . 4.500 3.237 3.173 3.263 . 0 0 "[ ]" 1
128 1 12 G H8 1 13 U H6 3.000 3.000 6.000 5.568 5.193 5.766 . 0 0 "[ ]" 1
129 1 12 G H8 1 13 U H5 2.500 2.500 5.000 4.403 4.220 4.534 . 0 0 "[ ]" 1
130 1 12 G H2' 1 13 U H1' 2.500 2.500 5.000 4.299 4.032 4.450 . 0 0 "[ ]" 1
131 1 13 U H1' 1 13 U H2' 1.800 . 3.000 2.755 2.753 2.757 . 0 0 "[ ]" 1
132 1 13 U H1' 1 13 U H3' 2.500 2.500 5.000 3.853 3.844 3.860 . 0 0 "[ ]" 1
133 1 13 U H1' 1 13 U H4' 2.000 . 4.000 3.394 3.371 3.408 . 0 0 "[ ]" 1
134 1 13 U H1' 1 13 U H6 2.000 . 4.000 3.644 3.631 3.652 . 0 0 "[ ]" 1
135 1 13 U H2' 1 13 U H6 2.500 2.500 5.000 3.669 3.631 3.726 . 0 0 "[ ]" 1
136 1 13 U H3' 1 13 U H6 2.000 . 4.000 2.392 2.360 2.462 . 0 0 "[ ]" 1
137 1 13 U H1' 1 14 C H6 2.000 . 5.000 4.887 4.848 4.975 . 0 0 "[ ]" 1
138 1 13 U H2' 1 14 C H6 1.800 . 3.000 2.170 2.130 2.254 . 0 0 "[ ]" 1
139 1 13 U H3' 1 14 C H6 2.000 . 4.000 3.130 2.973 3.186 . 0 0 "[ ]" 1
140 1 13 U H2' 1 14 C H5 2.000 . 4.000 3.588 3.572 3.633 . 0 0 "[ ]" 1
141 1 13 U H3' 1 14 C H5 2.000 . 4.500 3.254 3.161 3.286 . 0 0 "[ ]" 1
142 1 13 U H5 1 14 C H5 2.500 2.500 5.500 3.967 3.571 4.165 . 0 0 "[ ]" 1
143 1 13 U H2' 1 14 C H1' 2.500 2.500 5.000 3.801 3.695 3.914 . 0 0 "[ ]" 1
144 1 13 U H6 1 14 C H6 3.000 3.000 6.000 4.763 4.569 4.891 . 0 0 "[ ]" 1
145 1 14 C H1' 1 14 C H2' 1.800 . 3.000 2.757 2.754 2.762 . 0 0 "[ ]" 1
146 1 14 C H1' 1 14 C H3' 2.500 2.500 5.000 3.852 3.848 3.855 . 0 0 "[ ]" 1
147 1 14 C H1' 1 14 C H4' 2.000 . 4.000 3.362 3.333 3.383 . 0 0 "[ ]" 1
148 1 14 C H1' 1 14 C H6 2.000 . 4.000 3.633 3.603 3.644 . 0 0 "[ ]" 1
149 1 14 C H2' 1 14 C H6 2.500 2.500 5.000 3.726 3.691 3.822 . 0 0 "[ ]" 1
150 1 14 C H3' 1 14 C H6 2.000 . 4.000 2.501 2.451 2.651 . 0 0 "[ ]" 1
151 1 14 C H1' 1 15 C H6 2.000 . 5.000 5.003 4.997 5.012 0.012 3 0 "[ ]" 1
152 1 14 C H2' 1 15 C H6 1.800 . 3.000 2.259 2.247 2.263 . 0 0 "[ ]" 1
153 1 14 C H3' 1 15 C H6 2.000 . 4.000 3.343 3.326 3.368 . 0 0 "[ ]" 1
154 1 14 C H2' 1 15 C H5 2.000 . 4.000 3.298 3.257 3.388 . 0 0 "[ ]" 1
155 1 14 C H3' 1 15 C H5 2.000 . 4.500 3.197 3.138 3.307 . 0 0 "[ ]" 1
156 1 14 C H5 1 15 C H5 2.500 2.500 5.500 4.289 4.154 4.441 . 0 0 "[ ]" 1
157 1 14 C H2' 1 15 C H1' 3.000 3.000 5.500 4.009 3.788 4.103 . 0 0 "[ ]" 1
158 1 14 C H6 1 15 C H6 3.000 3.000 6.000 5.151 5.082 5.314 . 0 0 "[ ]" 1
159 1 15 C H1' 1 15 C H2' 1.800 . 3.000 2.752 2.750 2.753 . 0 0 "[ ]" 1
160 1 15 C H1' 1 15 C H3' 2.500 2.500 5.000 3.849 3.845 3.853 . 0 0 "[ ]" 1
161 1 15 C H1' 1 15 C H4' 2.000 . 4.000 3.398 3.397 3.401 . 0 0 "[ ]" 1
162 1 15 C H1' 1 15 C H6 2.000 . 4.000 3.653 3.649 3.657 . 0 0 "[ ]" 1
163 1 15 C H2' 1 15 C H6 2.500 2.500 5.000 3.650 3.641 3.664 . 0 0 "[ ]" 1
164 1 15 C H3' 1 15 C H6 2.000 . 4.000 2.350 2.329 2.373 . 0 0 "[ ]" 1
165 1 15 C H1' 1 16 C H6 2.000 . 5.000 5.019 5.000 5.033 0.033 1 0 "[ ]" 1
166 1 15 C H2' 1 16 C H6 1.800 . 3.000 2.326 2.317 2.329 . 0 0 "[ ]" 1
167 1 15 C H3' 1 16 C H6 2.000 . 4.000 3.009 2.937 3.060 . 0 0 "[ ]" 1
168 1 15 C H2' 1 16 C H5 2.000 . 4.500 3.883 3.839 3.936 . 0 0 "[ ]" 1
169 1 15 C H3' 1 16 C H5 2.000 . 4.500 3.231 3.228 3.236 . 0 0 "[ ]" 1
170 1 15 C H2' 1 16 C H1' 2.500 2.500 5.000 3.434 3.390 3.467 . 0 0 "[ ]" 1
171 1 15 C H5 1 16 C H5 2.500 2.500 5.500 3.912 3.861 3.959 . 0 0 "[ ]" 1
172 1 15 C H6 1 16 C H6 3.000 3.000 6.000 4.606 4.535 4.658 . 0 0 "[ ]" 1
173 1 16 C H1' 1 16 C H2' 1.800 . 3.000 2.758 2.756 2.758 . 0 0 "[ ]" 1
174 1 16 C H1' 1 16 C H3' 2.500 2.500 5.000 3.853 3.844 3.859 . 0 0 "[ ]" 1
175 1 16 C H1' 1 16 C H4' 2.000 . 4.000 3.372 3.357 3.385 . 0 0 "[ ]" 1
176 1 16 C H1' 1 16 C H6 2.000 . 4.000 3.663 3.656 3.667 . 0 0 "[ ]" 1
177 1 16 C H2' 1 16 C H6 2.500 2.500 5.000 3.612 3.580 3.650 . 0 0 "[ ]" 1
178 1 16 C H3' 1 16 C H6 2.000 . 4.000 2.349 2.329 2.404 . 0 0 "[ ]" 1
179 1 16 C H1' 1 17 G H8 2.000 . 5.000 4.897 4.522 5.028 0.028 1 0 "[ ]" 1
180 1 16 C H2' 1 17 G H8 1.800 . 3.000 2.377 2.064 2.578 . 0 0 "[ ]" 1
181 1 16 C H3' 1 17 G H8 2.000 . 4.000 2.571 2.043 3.523 . 0 0 "[ ]" 1
182 1 16 C H6 1 17 G H8 3.000 3.000 6.000 4.144 3.712 5.326 . 0 0 "[ ]" 1
183 1 17 G H1' 1 17 G H2' 1.800 . 3.000 2.759 2.756 2.766 . 0 0 "[ ]" 1
184 1 17 G H1' 1 17 G H4' 2.000 . 4.000 3.325 3.279 3.347 . 0 0 "[ ]" 1
185 1 17 G H1' 1 17 G H8 2.000 . 4.000 3.817 3.758 3.844 . 0 0 "[ ]" 1
186 1 17 G H2' 1 17 G H8 2.000 . 4.500 3.867 3.777 4.050 . 0 0 "[ ]" 1
187 1 17 G H3' 1 17 G H8 2.000 . 4.000 2.615 2.481 2.914 . 0 0 "[ ]" 1
188 1 1 G H22 1 2 G H22 3.000 3.000 6.500 4.896 4.714 5.079 . 0 0 "[ ]" 1
189 1 1 G O6 1 2 G O6 3.000 3.000 6.500 3.554 3.418 3.626 . 0 0 "[ ]" 1
190 1 2 G H22 1 3 G H22 3.000 3.000 6.500 4.592 4.456 4.651 . 0 0 "[ ]" 1
191 1 2 G O6 1 3 G O6 3.000 3.000 6.500 3.046 2.995 3.082 0.005 2 0 "[ ]" 1
192 1 11 G H22 1 12 G H22 3.000 3.000 6.500 4.684 4.399 4.782 . 0 0 "[ ]" 1
193 1 11 G O6 1 12 G O6 3.000 3.000 6.500 3.391 3.342 3.422 . 0 0 "[ ]" 1
194 1 5 C H41 1 6 C H41 3.000 3.000 6.500 2.979 2.970 2.989 0.030 2 0 "[ ]" 1
195 1 14 C H41 1 15 C H41 3.000 3.000 6.500 3.028 2.994 3.124 0.006 2 0 "[ ]" 1
196 1 15 C H41 1 16 C H41 3.000 3.000 6.500 3.102 3.033 3.215 . 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 24
_Distance_constraint_stats_list.Viol_count 68
_Distance_constraint_stats_list.Viol_total 6.026
_Distance_constraint_stats_list.Viol_max 0.051
_Distance_constraint_stats_list.Viol_rms 0.0149
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0157
_Distance_constraint_stats_list.Viol_average_violations_only 0.0222
_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 0.325 0.051 3 0 "[ ]"
1 2 G 0.325 0.046 2 0 "[ ]"
1 3 G 0.219 0.036 4 0 "[ ]"
1 4 A 0.110 0.023 3 0 "[ ]"
1 5 C 0.259 0.039 2 0 "[ ]"
1 6 C 0.269 0.049 3 0 "[ ]"
1 11 G 0.269 0.049 3 0 "[ ]"
1 12 G 0.259 0.039 2 0 "[ ]"
1 13 U 0.110 0.023 3 0 "[ ]"
1 14 C 0.219 0.036 4 0 "[ ]"
1 15 C 0.325 0.046 2 0 "[ ]"
1 16 C 0.325 0.051 3 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 16 C H41 1.700 . 1.800 1.700 1.671 1.732 . 0 0 "[ ]" 2
2 1 1 G H21 1 16 C N3 3.000 2.900 3.100 3.132 3.127 3.137 0.037 1 0 "[ ]" 2
3 1 1 G H21 1 16 C O2 2.000 . 2.100 1.856 1.849 1.862 0.051 3 0 "[ ]" 2
4 1 1 G H1 1 16 C N3 1.900 . 2.000 1.817 1.787 1.844 0.013 2 0 "[ ]" 2
5 1 2 G O6 1 15 C H41 1.700 . 1.800 1.606 1.590 1.618 0.010 2 0 "[ ]" 2
6 1 2 G H21 1 15 C N3 3.000 2.900 3.100 3.139 3.133 3.146 0.046 2 0 "[ ]" 2
7 1 2 G H21 1 15 C O2 2.000 . 2.100 1.885 1.883 1.886 0.017 3 0 "[ ]" 2
8 1 2 G H1 1 15 C N3 1.900 . 2.000 1.777 1.771 1.789 0.029 4 0 "[ ]" 2
9 1 3 G O6 1 14 C H41 1.700 . 1.800 1.741 1.682 1.800 . 0 0 "[ ]" 2
10 1 3 G H21 1 14 C N3 3.000 2.900 3.100 3.113 3.105 3.123 0.023 2 0 "[ ]" 2
11 1 3 G H21 1 14 C O2 2.000 . 2.100 1.886 1.873 1.898 0.027 3 0 "[ ]" 2
12 1 3 G H1 1 14 C N3 1.900 . 2.000 1.772 1.764 1.782 0.036 4 0 "[ ]" 2
13 1 4 A H2 1 13 U O2 3.200 3.100 3.300 3.103 3.095 3.115 0.005 4 0 "[ ]" 2
14 1 4 A N1 1 13 U H3 1.900 . 2.000 1.796 1.777 1.807 0.023 3 0 "[ ]" 2
15 1 4 A H61 1 13 U O4 1.800 . 1.900 1.734 1.688 1.869 0.012 1 0 "[ ]" 2
16 1 4 A H2 1 13 U H3 2.900 2.800 3.000 2.803 2.784 2.845 0.016 4 0 "[ ]" 2
17 1 5 C H41 1 12 G O6 1.700 . 1.800 1.763 1.702 1.814 0.014 2 0 "[ ]" 2
18 1 5 C N3 1 12 G H21 3.000 2.900 3.100 3.126 3.119 3.137 0.037 2 0 "[ ]" 2
19 1 5 C O2 1 12 G H21 2.000 . 2.100 1.870 1.861 1.885 0.039 2 0 "[ ]" 2
20 1 5 C N3 1 12 G H1 1.900 . 2.000 1.802 1.779 1.822 0.021 3 0 "[ ]" 2
21 1 6 C H41 1 11 G O6 1.700 . 1.800 1.680 1.580 1.736 0.020 3 0 "[ ]" 2
22 1 6 C N3 1 11 G H21 3.000 2.900 3.100 3.121 3.108 3.149 0.049 3 0 "[ ]" 2
23 1 6 C O2 1 11 G H21 2.000 . 2.100 1.883 1.870 1.894 0.030 3 0 "[ ]" 2
24 1 6 C N3 1 11 G H1 1.900 . 2.000 1.778 1.760 1.809 0.040 2 0 "[ ]" 2
stop_
save_
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