NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
499979 |
2l6i   |
17309 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2l6i
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 206
_Distance_constraint_stats_list.Viol_count 837
_Distance_constraint_stats_list.Viol_total 2521.681
_Distance_constraint_stats_list.Viol_max 0.268
_Distance_constraint_stats_list.Viol_rms 0.0489
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0168
_Distance_constraint_stats_list.Viol_average_violations_only 0.1116
_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 12.744 0.201 12 0 "[ . 1 . 2 . ]"
1 2 A 4.381 0.187 5 0 "[ . 1 . 2 . ]"
1 3 U 2.827 0.131 7 0 "[ . 1 . 2 . ]"
1 4 C 2.916 0.131 7 0 "[ . 1 . 2 . ]"
1 5 U 0.193 0.036 1 0 "[ . 1 . 2 . ]"
1 6 C 6.892 0.221 26 0 "[ . 1 . 2 . ]"
1 7 U 7.596 0.179 4 0 "[ . 1 . 2 . ]"
1 8 U 3.808 0.179 4 0 "[ . 1 . 2 . ]"
1 9 G 26.261 0.256 2 0 "[ . 1 . 2 . ]"
1 10 U 20.154 0.268 20 0 "[ . 1 . 2 . ]"
1 11 A 19.036 0.268 20 0 "[ . 1 . 2 . ]"
1 12 G 12.322 0.223 19 0 "[ . 1 . 2 . ]"
1 13 A 18.627 0.241 3 0 "[ . 1 . 2 . ]"
1 14 U 14.083 0.241 3 0 "[ . 1 . 2 . ]"
1 15 C 0.186 0.079 19 0 "[ . 1 . 2 . ]"
1 16 A 0.121 0.079 19 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 G H1' 1 2 A H8 4.640 . 4.640 4.798 4.773 4.827 0.187 5 0 "[ . 1 . 2 . ]" 1
2 1 1 G H2' 1 1 G H8 4.000 . 4.000 3.956 3.932 3.986 . 0 0 "[ . 1 . 2 . ]" 1
3 1 1 G H2' 1 2 A H1' 5.130 . 5.130 4.202 4.162 4.251 . 0 0 "[ . 1 . 2 . ]" 1
4 1 1 G H2' 1 2 A H3' 5.280 . 5.280 4.295 4.241 4.335 . 0 0 "[ . 1 . 2 . ]" 1
5 1 1 G H2' 1 2 A H8 3.300 . 3.300 2.183 2.171 2.193 . 0 0 "[ . 1 . 2 . ]" 1
6 1 1 G H3' 1 1 G H8 3.280 . 3.280 2.847 2.797 2.892 . 0 0 "[ . 1 . 2 . ]" 1
7 1 1 G H3' 1 2 A H8 4.030 . 4.030 3.167 3.124 3.230 . 0 0 "[ . 1 . 2 . ]" 1
8 1 1 G H1' 1 1 G H4' 3.980 . 3.980 3.299 3.265 3.323 . 0 0 "[ . 1 . 2 . ]" 1
9 1 1 G H2' 1 1 G H4' 4.500 . 4.500 3.753 3.744 3.759 . 0 0 "[ . 1 . 2 . ]" 1
10 1 1 G H4' 1 1 G H8 4.080 . 4.080 4.201 4.180 4.231 0.151 7 0 "[ . 1 . 2 . ]" 1
11 1 1 G H1' 1 1 G H5'' 5.000 . 5.000 5.193 5.182 5.201 0.201 12 0 "[ . 1 . 2 . ]" 1
12 1 1 G H1' 1 1 G H5' 5.500 . 5.500 4.675 4.663 4.682 . 0 0 "[ . 1 . 2 . ]" 1
13 1 1 G H2' 1 1 G H5'' 5.000 . 5.000 4.976 4.972 4.982 . 0 0 "[ . 1 . 2 . ]" 1
14 1 1 G H5'' 1 1 G H8 5.500 . 5.500 4.159 4.102 4.233 . 0 0 "[ . 1 . 2 . ]" 1
15 1 1 G H8 1 2 A H8 5.500 . 5.500 4.909 4.830 5.036 . 0 0 "[ . 1 . 2 . ]" 1
16 1 2 A H1' 1 2 A H2 5.500 . 5.500 4.656 4.637 4.679 . 0 0 "[ . 1 . 2 . ]" 1
17 1 2 A H1' 1 3 U H6 5.460 . 5.460 4.846 4.816 4.879 . 0 0 "[ . 1 . 2 . ]" 1
18 1 2 A H2 1 2 A H2' 5.500 . 5.500 4.845 4.805 4.882 . 0 0 "[ . 1 . 2 . ]" 1
19 1 2 A H2' 1 2 A H8 4.130 . 4.130 3.935 3.899 3.977 . 0 0 "[ . 1 . 2 . ]" 1
20 1 2 A H2' 1 3 U H1' 4.680 . 4.680 4.274 4.244 4.343 . 0 0 "[ . 1 . 2 . ]" 1
21 1 2 A H2' 1 3 U H6 2.770 . 2.770 2.190 2.160 2.209 . 0 0 "[ . 1 . 2 . ]" 1
22 1 2 A H2 1 3 U H6 5.500 . 5.500 5.360 5.249 5.462 . 0 0 "[ . 1 . 2 . ]" 1
23 1 2 A H2 1 15 C H1' 4.010 . 4.010 3.952 3.836 4.054 0.044 13 0 "[ . 1 . 2 . ]" 1
24 1 2 A H1' 1 2 A H3' 4.050 . 4.050 3.782 3.770 3.791 . 0 0 "[ . 1 . 2 . ]" 1
25 1 2 A H3' 1 2 A H8 3.680 . 3.680 2.801 2.747 2.851 . 0 0 "[ . 1 . 2 . ]" 1
26 1 2 A H3' 1 3 U H5 4.090 . 4.090 3.639 3.535 3.714 . 0 0 "[ . 1 . 2 . ]" 1
27 1 2 A H3' 1 3 U H6 3.450 . 3.450 3.408 3.354 3.461 0.011 13 0 "[ . 1 . 2 . ]" 1
28 1 2 A H8 1 3 U H5 5.500 . 5.500 4.290 4.161 4.418 . 0 0 "[ . 1 . 2 . ]" 1
29 1 3 U H1' 1 4 C H5 5.340 . 5.340 5.444 5.389 5.471 0.131 7 0 "[ . 1 . 2 . ]" 1
30 1 3 U H1' 1 3 U H2' 2.760 . 2.760 2.724 2.716 2.731 . 0 0 "[ . 1 . 2 . ]" 1
31 1 3 U H2' 1 4 C H1' 5.030 . 5.030 4.170 4.107 4.230 . 0 0 "[ . 1 . 2 . ]" 1
32 1 3 U H2' 1 4 C H5 4.120 . 4.120 3.511 3.415 3.590 . 0 0 "[ . 1 . 2 . ]" 1
33 1 3 U H2' 1 4 C H6 2.790 . 2.790 2.141 2.126 2.152 . 0 0 "[ . 1 . 2 . ]" 1
34 1 3 U H3' 1 3 U H5 4.630 . 4.630 4.353 4.271 4.411 . 0 0 "[ . 1 . 2 . ]" 1
35 1 3 U H3' 1 3 U H6 2.890 . 2.890 2.483 2.420 2.524 . 0 0 "[ . 1 . 2 . ]" 1
36 1 3 U H3' 1 4 C H5 3.840 . 3.840 3.524 3.463 3.604 . 0 0 "[ . 1 . 2 . ]" 1
37 1 3 U H3' 1 4 C H6 3.750 . 3.750 3.279 3.229 3.335 . 0 0 "[ . 1 . 2 . ]" 1
38 1 3 U H1' 1 3 U H4' 3.820 . 3.820 3.271 3.245 3.291 . 0 0 "[ . 1 . 2 . ]" 1
39 1 3 U H4' 1 3 U H6 4.040 . 4.040 3.928 3.890 3.962 . 0 0 "[ . 1 . 2 . ]" 1
40 1 3 U H5 1 4 C H5 4.560 . 4.560 3.774 3.610 3.985 . 0 0 "[ . 1 . 2 . ]" 1
41 1 3 U H6 1 4 C H5 5.320 . 5.320 3.996 3.885 4.071 . 0 0 "[ . 1 . 2 . ]" 1
42 1 3 U H6 1 4 C H6 5.500 . 5.500 4.836 4.751 4.933 . 0 0 "[ . 1 . 2 . ]" 1
43 1 3 U Q5' 1 3 U H6 3.910 . 3.910 3.249 3.200 3.302 . 0 0 "[ . 1 . 2 . ]" 1
44 1 4 C H2' 1 4 C H6 3.880 . 3.880 3.705 3.681 3.738 . 0 0 "[ . 1 . 2 . ]" 1
45 1 4 C H2' 1 5 U H6 2.610 . 2.610 2.224 2.207 2.244 . 0 0 "[ . 1 . 2 . ]" 1
46 1 4 C H1' 1 4 C H3' 4.140 . 4.140 3.795 3.780 3.805 . 0 0 "[ . 1 . 2 . ]" 1
47 1 4 C H3' 1 4 C H5 4.600 . 4.600 4.484 4.333 4.572 . 0 0 "[ . 1 . 2 . ]" 1
48 1 4 C H3' 1 4 C H6 2.840 . 2.840 2.544 2.423 2.603 . 0 0 "[ . 1 . 2 . ]" 1
49 1 4 C H3' 1 5 U H5 4.410 . 4.410 3.716 3.549 3.823 . 0 0 "[ . 1 . 2 . ]" 1
50 1 4 C H3' 1 5 U H6 3.440 . 3.440 3.424 3.337 3.465 0.025 19 0 "[ . 1 . 2 . ]" 1
51 1 4 C H5 1 5 U H5 4.710 . 4.710 4.313 4.150 4.536 . 0 0 "[ . 1 . 2 . ]" 1
52 1 4 C H6 1 5 U H5 5.500 . 5.500 4.393 4.256 4.546 . 0 0 "[ . 1 . 2 . ]" 1
53 1 5 U H1' 1 6 C H5 5.800 . 5.800 5.229 5.057 5.379 . 0 0 "[ . 1 . 2 . ]" 1
54 1 5 U H1' 1 5 U H2' 3.040 . 3.040 2.733 2.718 2.745 . 0 0 "[ . 1 . 2 . ]" 1
55 1 5 U H2' 1 5 U H6 3.990 . 3.990 3.725 3.702 3.762 . 0 0 "[ . 1 . 2 . ]" 1
56 1 5 U H2' 1 6 C H5 4.040 . 4.040 3.348 3.214 3.529 . 0 0 "[ . 1 . 2 . ]" 1
57 1 5 U H2' 1 6 C H6 3.740 . 3.740 2.145 2.121 2.167 . 0 0 "[ . 1 . 2 . ]" 1
58 1 5 U H1' 1 5 U H3' 3.900 . 3.900 3.796 3.776 3.811 . 0 0 "[ . 1 . 2 . ]" 1
59 1 5 U H3' 1 5 U H5 4.810 . 4.810 4.361 4.266 4.456 . 0 0 "[ . 1 . 2 . ]" 1
60 1 5 U H3' 1 5 U H6 3.000 . 3.000 2.520 2.453 2.601 . 0 0 "[ . 1 . 2 . ]" 1
61 1 5 U H3' 1 6 C H5 3.990 . 3.990 3.638 3.517 3.759 . 0 0 "[ . 1 . 2 . ]" 1
62 1 5 U H1' 1 5 U H4' 3.860 . 3.860 3.274 3.230 3.314 . 0 0 "[ . 1 . 2 . ]" 1
63 1 5 U H4' 1 5 U H6 3.950 . 3.950 3.935 3.889 3.986 0.036 1 0 "[ . 1 . 2 . ]" 1
64 1 5 U H1' 1 5 U H5' 5.500 . 5.500 4.671 4.652 4.687 . 0 0 "[ . 1 . 2 . ]" 1
65 1 5 U H1' 1 5 U H5'' 5.500 . 5.500 5.222 5.201 5.236 . 0 0 "[ . 1 . 2 . ]" 1
66 1 5 U H5'' 1 5 U H6 4.230 . 4.230 3.962 3.871 4.054 . 0 0 "[ . 1 . 2 . ]" 1
67 1 5 U H5' 1 5 U H6 4.230 . 4.230 3.460 3.384 3.532 . 0 0 "[ . 1 . 2 . ]" 1
68 1 5 U H5 1 6 C H5 4.920 . 4.920 3.777 3.618 4.024 . 0 0 "[ . 1 . 2 . ]" 1
69 1 5 U H6 1 6 C H5 5.320 . 5.320 4.029 3.884 4.190 . 0 0 "[ . 1 . 2 . ]" 1
70 1 5 U H6 1 6 C H6 5.500 . 5.500 4.973 4.870 5.077 . 0 0 "[ . 1 . 2 . ]" 1
71 1 5 U H1' 1 5 U Q5' 4.670 . 4.670 4.360 4.342 4.374 . 0 0 "[ . 1 . 2 . ]" 1
72 1 5 U Q5' 1 5 U H6 3.600 . 3.600 3.255 3.182 3.324 . 0 0 "[ . 1 . 2 . ]" 1
73 1 6 C H1' 1 7 U H5 4.500 . 4.500 3.556 2.333 4.526 0.026 8 0 "[ . 1 . 2 . ]" 1
74 1 6 C H1' 1 7 U H6 5.000 . 5.000 4.042 2.309 5.044 0.044 20 0 "[ . 1 . 2 . ]" 1
75 1 6 C H1' 1 8 U H5 5.500 . 5.500 5.504 5.266 5.579 0.079 11 0 "[ . 1 . 2 . ]" 1
76 1 6 C H1' 1 6 C H2' 3.010 . 3.010 2.802 2.759 2.819 . 0 0 "[ . 1 . 2 . ]" 1
77 1 6 C H2' 1 7 U H1' 5.120 . 5.120 5.119 4.809 5.235 0.115 1 0 "[ . 1 . 2 . ]" 1
78 1 6 C H2' 1 7 U H5 5.500 . 5.500 4.317 3.866 4.949 . 0 0 "[ . 1 . 2 . ]" 1
79 1 6 C H2' 1 7 U H6 5.000 . 5.000 3.031 2.252 3.930 . 0 0 "[ . 1 . 2 . ]" 1
80 1 6 C H2' 1 8 U H5 4.500 . 4.500 2.868 2.695 2.984 . 0 0 "[ . 1 . 2 . ]" 1
81 1 6 C H2' 1 8 U H6 4.500 . 4.500 3.746 3.455 4.108 . 0 0 "[ . 1 . 2 . ]" 1
82 1 6 C H1' 1 6 C H3' 4.140 . 4.140 3.856 3.811 3.882 . 0 0 "[ . 1 . 2 . ]" 1
83 1 6 C H3' 1 6 C H6 2.890 . 2.890 2.659 2.502 2.775 . 0 0 "[ . 1 . 2 . ]" 1
84 1 6 C H3' 1 8 U H5 4.500 . 4.500 3.289 3.035 3.592 . 0 0 "[ . 1 . 2 . ]" 1
85 1 6 C H1' 1 6 C H4' 3.690 . 3.690 3.146 3.095 3.245 . 0 0 "[ . 1 . 2 . ]" 1
86 1 6 C H4' 1 6 C H6 3.760 . 3.760 3.937 3.874 3.981 0.221 26 0 "[ . 1 . 2 . ]" 1
87 1 6 C H4' 1 7 U H5 5.000 . 5.000 4.543 4.342 5.069 0.069 10 0 "[ . 1 . 2 . ]" 1
88 1 6 C H4' 1 7 U H6 5.500 . 5.500 4.619 4.155 4.926 . 0 0 "[ . 1 . 2 . ]" 1
89 1 6 C H5 1 8 U H5 5.500 . 5.500 5.262 4.865 5.517 0.017 8 0 "[ . 1 . 2 . ]" 1
90 1 6 C Q5' 1 6 C H6 3.840 . 3.840 3.318 3.215 3.392 . 0 0 "[ . 1 . 2 . ]" 1
91 1 7 U H1' 1 8 U H5' 4.500 . 4.500 3.017 2.770 4.021 . 0 0 "[ . 1 . 2 . ]" 1
92 1 7 U H1' 1 8 U H5'' 5.700 . 5.700 4.601 4.351 5.768 0.068 27 0 "[ . 1 . 2 . ]" 1
93 1 7 U H1' 1 7 U H3' 3.700 . 3.700 3.771 3.683 3.842 0.142 27 0 "[ . 1 . 2 . ]" 1
94 1 7 U H3' 1 7 U H6 4.500 . 4.500 4.436 3.932 4.677 0.177 24 0 "[ . 1 . 2 . ]" 1
95 1 7 U H4' 1 7 U H6 5.300 . 5.300 4.429 4.098 5.174 . 0 0 "[ . 1 . 2 . ]" 1
96 1 7 U H5'' 1 8 U H5 5.000 . 5.000 4.130 3.843 4.586 . 0 0 "[ . 1 . 2 . ]" 1
97 1 7 U H1' 1 7 U Q5' 5.340 . 5.340 4.197 3.930 4.266 . 0 0 "[ . 1 . 2 . ]" 1
98 1 7 U Q5' 1 7 U H6 5.300 . 5.300 3.589 3.025 4.627 . 0 0 "[ . 1 . 2 . ]" 1
99 1 7 U Q5' 1 8 U H5 5.400 . 5.400 3.956 3.718 4.264 . 0 0 "[ . 1 . 2 . ]" 1
100 1 7 U H5'' 1 8 U H6 5.000 . 5.000 5.090 4.991 5.179 0.179 4 0 "[ . 1 . 2 . ]" 1
101 1 8 U H1' 1 8 U H3' 4.190 . 4.190 3.913 3.860 3.957 . 0 0 "[ . 1 . 2 . ]" 1
102 1 8 U H3' 1 8 U H6 5.500 . 5.500 4.410 4.304 4.627 . 0 0 "[ . 1 . 2 . ]" 1
103 1 8 U H1' 1 8 U H4' 3.830 . 3.830 3.387 3.286 3.490 . 0 0 "[ . 1 . 2 . ]" 1
104 1 8 U H4' 1 8 U H6 5.000 . 5.000 4.122 4.012 4.283 . 0 0 "[ . 1 . 2 . ]" 1
105 1 8 U H1' 1 8 U Q5' 5.340 . 5.340 4.326 4.298 4.373 . 0 0 "[ . 1 . 2 . ]" 1
106 1 8 U Q5' 1 8 U H6 5.000 . 5.000 3.064 2.929 3.310 . 0 0 "[ . 1 . 2 . ]" 1
107 1 9 G H1' 1 9 G H8 3.600 . 3.600 3.766 3.746 3.805 0.205 26 0 "[ . 1 . 2 . ]" 1
108 1 9 G H1' 1 10 U H2' 3.390 . 3.390 3.535 3.450 3.615 0.225 6 0 "[ . 1 . 2 . ]" 1
109 1 9 G H1' 1 10 U H3' 4.070 . 4.070 3.838 3.643 3.961 . 0 0 "[ . 1 . 2 . ]" 1
110 1 9 G H1' 1 10 U H5'' 5.300 . 5.300 5.452 5.304 5.556 0.256 2 0 "[ . 1 . 2 . ]" 1
111 1 9 G H1' 1 11 A H5' 4.330 . 4.330 4.086 3.924 4.217 . 0 0 "[ . 1 . 2 . ]" 1
112 1 9 G H1' 1 11 A H8 4.140 . 4.140 4.106 3.899 4.242 0.102 6 0 "[ . 1 . 2 . ]" 1
113 1 9 G H1' 1 9 G H2' 2.870 . 2.870 2.694 2.664 2.737 . 0 0 "[ . 1 . 2 . ]" 1
114 1 9 G H2' 1 10 U H2' 3.080 . 3.080 3.131 2.970 3.294 0.214 13 0 "[ . 1 . 2 . ]" 1
115 1 9 G H2' 1 11 A H5' 4.630 . 4.630 4.467 4.236 4.680 0.050 8 0 "[ . 1 . 2 . ]" 1
116 1 9 G H1' 1 9 G H3' 3.650 . 3.650 3.811 3.760 3.889 0.239 20 0 "[ . 1 . 2 . ]" 1
117 1 9 G H2' 1 9 G H3' 3.050 . 3.050 2.352 2.345 2.357 . 0 0 "[ . 1 . 2 . ]" 1
118 1 9 G H3' 1 9 G H8 3.080 . 3.080 2.211 2.155 2.250 . 0 0 "[ . 1 . 2 . ]" 1
119 1 9 G H1' 1 9 G H4' 5.500 . 5.500 3.509 3.287 3.759 . 0 0 "[ . 1 . 2 . ]" 1
120 1 9 G H2' 1 9 G H4' 4.000 . 4.000 3.880 3.800 4.013 0.013 20 0 "[ . 1 . 2 . ]" 1
121 1 9 G H4' 1 10 U H6 5.000 . 5.000 3.955 3.780 4.192 . 0 0 "[ . 1 . 2 . ]" 1
122 1 9 G H1' 1 9 G H5'' 5.000 . 5.000 5.209 5.192 5.225 0.225 18 0 "[ . 1 . 2 . ]" 1
123 1 9 G H3' 1 9 G H5'' 3.000 . 3.000 2.947 2.806 3.041 0.041 4 0 "[ . 1 . 2 . ]" 1
124 1 9 G H3' 1 9 G H5' 3.680 . 3.680 3.652 3.616 3.690 0.010 4 0 "[ . 1 . 2 . ]" 1
125 1 9 G H5'' 1 9 G H8 5.500 . 5.500 4.824 4.370 5.094 . 0 0 "[ . 1 . 2 . ]" 1
126 1 9 G H8 1 10 U H2' 5.500 . 5.500 5.369 5.197 5.526 0.026 16 0 "[ . 1 . 2 . ]" 1
127 1 9 G H8 1 10 U H3' 5.500 . 5.500 4.257 4.013 4.535 . 0 0 "[ . 1 . 2 . ]" 1
128 1 9 G H8 1 10 U H5'' 4.300 . 4.300 4.091 3.866 4.330 0.030 11 0 "[ . 1 . 2 . ]" 1
129 1 9 G H8 1 11 A H8 5.500 . 5.500 4.659 4.369 4.932 . 0 0 "[ . 1 . 2 . ]" 1
130 1 10 U H2' 1 10 U H6 3.500 . 3.500 2.207 2.181 2.230 . 0 0 "[ . 1 . 2 . ]" 1
131 1 10 U H2' 1 10 U H3' 2.970 . 2.970 2.320 2.312 2.328 . 0 0 "[ . 1 . 2 . ]" 1
132 1 10 U H3' 1 10 U H6 4.900 . 4.900 3.630 3.498 3.811 . 0 0 "[ . 1 . 2 . ]" 1
133 1 10 U H3' 1 11 A H4' 5.010 . 5.010 5.187 5.151 5.256 0.246 2 0 "[ . 1 . 2 . ]" 1
134 1 10 U H3' 1 11 A H5' 4.410 . 4.410 2.818 2.770 2.900 . 0 0 "[ . 1 . 2 . ]" 1
135 1 10 U H3' 1 11 A H8 4.640 . 4.640 3.843 3.740 3.919 . 0 0 "[ . 1 . 2 . ]" 1
136 1 10 U H1' 1 10 U H4' 3.540 . 3.540 3.551 3.474 3.590 0.050 17 0 "[ . 1 . 2 . ]" 1
137 1 10 U H3' 1 10 U H4' 2.850 . 2.850 2.768 2.759 2.783 . 0 0 "[ . 1 . 2 . ]" 1
138 1 10 U H1' 1 10 U H5' 5.500 . 5.500 4.659 4.645 4.673 . 0 0 "[ . 1 . 2 . ]" 1
139 1 10 U H1' 1 10 U H5'' 5.500 . 5.500 5.089 5.063 5.107 . 0 0 "[ . 1 . 2 . ]" 1
140 1 10 U H3' 1 10 U H5'' 2.890 . 2.890 2.555 2.538 2.574 . 0 0 "[ . 1 . 2 . ]" 1
141 1 10 U H5'' 1 11 A H8 5.500 . 5.500 5.667 5.587 5.768 0.268 20 0 "[ . 1 . 2 . ]" 1
142 1 11 A H1' 1 12 G H8 4.860 . 4.860 4.873 4.818 4.893 0.033 5 0 "[ . 1 . 2 . ]" 1
143 1 11 A H1' 1 11 A H2' 2.810 . 2.810 2.731 2.714 2.743 . 0 0 "[ . 1 . 2 . ]" 1
144 1 11 A H2 1 11 A H2' 5.130 . 5.130 4.696 4.649 4.736 . 0 0 "[ . 1 . 2 . ]" 1
145 1 11 A H2' 1 11 A H8 4.170 . 4.170 4.082 4.049 4.130 . 0 0 "[ . 1 . 2 . ]" 1
146 1 11 A H2 1 12 G H1' 3.700 . 3.700 3.775 3.735 3.801 0.101 15 0 "[ . 1 . 2 . ]" 1
147 1 11 A H2' 1 12 G H1' 3.910 . 3.910 4.082 4.064 4.116 0.206 2 0 "[ . 1 . 2 . ]" 1
148 1 11 A H2' 1 12 G H8 2.690 . 2.690 2.232 2.210 2.249 . 0 0 "[ . 1 . 2 . ]" 1
149 1 11 A H2 1 12 G H8 5.500 . 5.500 5.267 5.181 5.331 . 0 0 "[ . 1 . 2 . ]" 1
150 1 11 A H1' 1 11 A H3' 3.870 . 3.870 3.790 3.768 3.803 . 0 0 "[ . 1 . 2 . ]" 1
151 1 11 A H3' 1 11 A H8 2.940 . 2.940 3.004 2.958 3.034 0.094 3 0 "[ . 1 . 2 . ]" 1
152 1 11 A H3' 1 12 G H8 3.160 . 3.160 3.120 3.035 3.171 0.011 11 0 "[ . 1 . 2 . ]" 1
153 1 11 A H1' 1 11 A H4' 4.230 . 4.230 3.335 3.290 3.386 . 0 0 "[ . 1 . 2 . ]" 1
154 1 11 A H8 1 12 G H8 5.500 . 5.500 5.065 4.993 5.163 . 0 0 "[ . 1 . 2 . ]" 1
155 1 12 G H1' 1 13 A H8 4.870 . 4.870 4.749 4.715 4.791 . 0 0 "[ . 1 . 2 . ]" 1
156 1 12 G H1' 1 12 G H2' 2.880 . 2.880 2.740 2.730 2.754 . 0 0 "[ . 1 . 2 . ]" 1
157 1 12 G H2' 1 12 G H8 4.110 . 4.110 3.940 3.891 3.976 . 0 0 "[ . 1 . 2 . ]" 1
158 1 12 G H2' 1 13 A H1' 3.890 . 3.890 4.083 4.054 4.113 0.223 19 0 "[ . 1 . 2 . ]" 1
159 1 12 G H2' 1 13 A H8 2.760 . 2.760 2.230 2.209 2.244 . 0 0 "[ . 1 . 2 . ]" 1
160 1 12 G H1' 1 12 G H3' 3.970 . 3.970 3.775 3.764 3.791 . 0 0 "[ . 1 . 2 . ]" 1
161 1 12 G H3' 1 12 G H8 3.210 . 3.210 2.765 2.712 2.810 . 0 0 "[ . 1 . 2 . ]" 1
162 1 12 G H3' 1 13 A H8 3.320 . 3.320 3.117 3.060 3.174 . 0 0 "[ . 1 . 2 . ]" 1
163 1 12 G H1' 1 12 G H4' 4.110 . 4.110 3.286 3.250 3.323 . 0 0 "[ . 1 . 2 . ]" 1
164 1 12 G H8 1 13 A H8 4.740 . 4.740 4.534 4.455 4.591 . 0 0 "[ . 1 . 2 . ]" 1
165 1 12 G Q5' 1 12 G H8 4.030 . 4.030 3.514 3.440 3.570 . 0 0 "[ . 1 . 2 . ]" 1
166 1 13 A H1' 1 13 A H2 5.070 . 5.070 4.637 4.615 4.660 . 0 0 "[ . 1 . 2 . ]" 1
167 1 13 A H1' 1 14 U H4' 5.500 . 5.500 5.711 5.680 5.741 0.241 3 0 "[ . 1 . 2 . ]" 1
168 1 13 A H1' 1 14 U H6 4.800 . 4.800 4.719 4.681 4.766 . 0 0 "[ . 1 . 2 . ]" 1
169 1 13 A H1' 1 13 A H2' 2.920 . 2.920 2.732 2.726 2.743 . 0 0 "[ . 1 . 2 . ]" 1
170 1 13 A H2 1 13 A H2' 4.990 . 4.990 4.780 4.747 4.824 . 0 0 "[ . 1 . 2 . ]" 1
171 1 13 A H2 1 14 U H1' 3.170 . 3.170 3.311 3.287 3.333 0.163 26 0 "[ . 1 . 2 . ]" 1
172 1 13 A H2' 1 14 U H1' 4.000 . 4.000 4.013 3.959 4.037 0.037 17 0 "[ . 1 . 2 . ]" 1
173 1 13 A H2' 1 14 U H5 3.960 . 3.960 3.876 3.820 3.922 . 0 0 "[ . 1 . 2 . ]" 1
174 1 13 A H2' 1 14 U H6 2.700 . 2.700 2.172 2.158 2.185 . 0 0 "[ . 1 . 2 . ]" 1
175 1 13 A H2 1 14 U H6 5.500 . 5.500 5.061 4.998 5.140 . 0 0 "[ . 1 . 2 . ]" 1
176 1 13 A H1' 1 13 A H3' 4.120 . 4.120 3.785 3.778 3.794 . 0 0 "[ . 1 . 2 . ]" 1
177 1 13 A H3' 1 13 A H8 2.930 . 2.930 2.918 2.863 2.969 0.039 19 0 "[ . 1 . 2 . ]" 1
178 1 13 A H3' 1 14 U H5 3.810 . 3.810 3.936 3.907 3.984 0.174 17 0 "[ . 1 . 2 . ]" 1
179 1 13 A H3' 1 14 U H6 3.340 . 3.340 3.278 3.240 3.324 . 0 0 "[ . 1 . 2 . ]" 1
180 1 13 A H8 1 14 U H5 5.500 . 5.500 4.083 3.994 4.247 . 0 0 "[ . 1 . 2 . ]" 1
181 1 13 A H8 1 14 U H6 5.210 . 5.210 4.721 4.622 4.868 . 0 0 "[ . 1 . 2 . ]" 1
182 1 14 U H1' 1 14 U H2' 2.980 . 2.980 2.794 2.780 2.802 . 0 0 "[ . 1 . 2 . ]" 1
183 1 14 U H2' 1 14 U H6 5.050 . 5.050 3.649 3.616 3.693 . 0 0 "[ . 1 . 2 . ]" 1
184 1 14 U H1' 1 14 U H3' 3.880 . 3.880 3.832 3.817 3.839 . 0 0 "[ . 1 . 2 . ]" 1
185 1 14 U H3' 1 14 U H6 4.280 . 4.280 2.730 2.695 2.777 . 0 0 "[ . 1 . 2 . ]" 1
186 1 14 U H4' 1 14 U H6 4.860 . 4.860 4.117 4.098 4.140 . 0 0 "[ . 1 . 2 . ]" 1
187 1 14 U H5'' 1 14 U H6 4.270 . 4.270 4.298 4.243 4.336 0.066 8 0 "[ . 1 . 2 . ]" 1
188 1 14 U H5' 1 14 U H6 4.270 . 4.270 3.762 3.720 3.792 . 0 0 "[ . 1 . 2 . ]" 1
189 1 14 U H5 1 15 C H5 4.990 . 4.990 3.762 3.571 3.943 . 0 0 "[ . 1 . 2 . ]" 1
190 1 14 U H6 1 15 C H6 5.500 . 5.500 4.783 4.692 4.879 . 0 0 "[ . 1 . 2 . ]" 1
191 1 14 U H1' 1 14 U Q5' 4.690 . 4.690 4.295 4.280 4.311 . 0 0 "[ . 1 . 2 . ]" 1
192 1 14 U Q5' 1 14 U H6 4.000 . 4.000 3.536 3.495 3.565 . 0 0 "[ . 1 . 2 . ]" 1
193 1 15 C H1' 1 16 A H8 5.320 . 5.320 5.038 4.585 5.399 0.079 19 0 "[ . 1 . 2 . ]" 1
194 1 15 C H2' 1 16 A H1' 5.500 . 5.500 4.547 4.235 4.850 . 0 0 "[ . 1 . 2 . ]" 1
195 1 15 C H2' 1 16 A H8 3.250 . 3.250 2.312 2.231 2.571 . 0 0 "[ . 1 . 2 . ]" 1
196 1 15 C H1' 1 15 C H3' 3.930 . 3.930 3.869 3.853 3.881 . 0 0 "[ . 1 . 2 . ]" 1
197 1 15 C H3' 1 16 A H8 5.500 . 5.500 3.326 2.904 3.937 . 0 0 "[ . 1 . 2 . ]" 1
198 1 15 C H1' 1 15 C H5' 5.500 . 5.500 4.565 4.542 4.593 . 0 0 "[ . 1 . 2 . ]" 1
199 1 15 C H6 1 16 A H8 5.500 . 5.500 4.694 4.447 5.068 . 0 0 "[ . 1 . 2 . ]" 1
200 1 16 A H2' 1 16 A H8 3.890 . 3.890 2.990 2.305 3.820 . 0 0 "[ . 1 . 2 . ]" 1
201 1 16 A H1' 1 16 A H3' 3.960 . 3.960 3.853 3.824 4.003 0.043 19 0 "[ . 1 . 2 . ]" 1
202 1 16 A H3' 1 16 A H8 5.500 . 5.500 3.835 3.036 4.544 . 0 0 "[ . 1 . 2 . ]" 1
203 1 6 C H6 1 8 U H6 6.500 3.500 6.500 6.176 5.854 6.564 0.064 26 0 "[ . 1 . 2 . ]" 1
204 1 6 C H6 1 8 U H5 5.000 . 5.000 4.633 4.216 4.762 . 0 0 "[ . 1 . 2 . ]" 1
205 1 7 U O2' 1 8 U H5' 3.500 . 3.500 1.837 1.628 1.936 0.172 27 0 "[ . 1 . 2 . ]" 1
206 1 9 G O2' 1 10 U H2' 3.500 . 3.500 1.728 1.672 1.789 0.028 8 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 42
_Distance_constraint_stats_list.Viol_count 0
_Distance_constraint_stats_list.Viol_total 0.000
_Distance_constraint_stats_list.Viol_max 0.000
_Distance_constraint_stats_list.Viol_rms 0.0000
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0000
_Distance_constraint_stats_list.Viol_average_violations_only 0.0000
_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 . ]"
1 2 A 0.000 0.000 . 0 "[ . 1 . 2 . ]"
1 3 U 0.000 0.000 . 0 "[ . 1 . 2 . ]"
1 4 C 0.000 0.000 . 0 "[ . 1 . 2 . ]"
1 5 U 0.000 0.000 . 0 "[ . 1 . 2 . ]"
1 6 C 0.000 0.000 . 0 "[ . 1 . 2 . ]"
1 9 G 0.000 0.000 . 0 "[ . 1 . 2 . ]"
1 11 A 0.000 0.000 . 0 "[ . 1 . 2 . ]"
1 12 G 0.000 0.000 . 0 "[ . 1 . 2 . ]"
1 13 A 0.000 0.000 . 0 "[ . 1 . 2 . ]"
1 14 U 0.000 0.000 . 0 "[ . 1 . 2 . ]"
1 15 C 0.000 0.000 . 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 G O6 1 15 C H41 1.850 . 2.150 1.878 1.871 1.888 . 0 0 "[ . 1 . 2 . ]" 2
2 1 1 G O6 1 15 C N4 2.910 2.710 3.110 2.885 2.880 2.895 . 0 0 "[ . 1 . 2 . ]" 2
3 1 1 G H1 1 15 C N3 1.850 . 2.150 1.907 1.901 1.911 . 0 0 "[ . 1 . 2 . ]" 2
4 1 1 G N1 1 15 C N3 2.910 2.710 3.110 2.916 2.912 2.922 . 0 0 "[ . 1 . 2 . ]" 2
5 1 1 G H21 1 15 C O2 1.850 . 2.150 1.885 1.878 1.893 . 0 0 "[ . 1 . 2 . ]" 2
6 1 1 G N2 1 15 C O2 2.910 2.710 3.110 2.890 2.881 2.900 . 0 0 "[ . 1 . 2 . ]" 2
7 1 1 G N2 1 15 C N3 3.650 3.450 3.850 3.641 3.632 3.646 . 0 0 "[ . 1 . 2 . ]" 2
8 1 1 G O6 1 15 C O2 5.420 5.220 5.620 5.415 5.409 5.419 . 0 0 "[ . 1 . 2 . ]" 2
9 1 2 A N1 1 14 U H3 1.850 . 2.150 1.869 1.865 1.876 . 0 0 "[ . 1 . 2 . ]" 2
10 1 2 A N1 1 14 U N3 2.910 2.710 3.110 2.875 2.871 2.879 . 0 0 "[ . 1 . 2 . ]" 2
11 1 2 A H61 1 14 U O4 1.850 . 2.150 1.898 1.892 1.908 . 0 0 "[ . 1 . 2 . ]" 2
12 1 2 A N6 1 14 U O4 2.910 2.710 3.110 2.909 2.903 2.914 . 0 0 "[ . 1 . 2 . ]" 2
13 1 2 A N1 1 14 U O4 3.630 3.430 3.830 3.636 3.628 3.641 . 0 0 "[ . 1 . 2 . ]" 2
14 1 2 A N6 1 14 U O2 5.400 5.200 5.600 5.392 5.385 5.397 . 0 0 "[ . 1 . 2 . ]" 2
15 1 3 U H3 1 13 A N1 1.850 . 2.150 1.867 1.859 1.873 . 0 0 "[ . 1 . 2 . ]" 2
16 1 3 U N3 1 13 A N1 2.910 2.710 3.110 2.877 2.870 2.884 . 0 0 "[ . 1 . 2 . ]" 2
17 1 3 U O4 1 13 A H61 1.850 . 2.150 1.903 1.895 1.910 . 0 0 "[ . 1 . 2 . ]" 2
18 1 3 U O4 1 13 A N6 2.910 2.710 3.110 2.887 2.881 2.896 . 0 0 "[ . 1 . 2 . ]" 2
19 1 3 U O4 1 13 A N1 3.630 3.430 3.830 3.637 3.632 3.645 . 0 0 "[ . 1 . 2 . ]" 2
20 1 3 U O2 1 13 A N6 5.400 5.200 5.600 5.401 5.395 5.405 . 0 0 "[ . 1 . 2 . ]" 2
21 1 4 C H41 1 12 G O6 1.850 . 2.150 1.888 1.881 1.896 . 0 0 "[ . 1 . 2 . ]" 2
22 1 4 C N4 1 12 G O6 2.910 2.710 3.110 2.899 2.891 2.907 . 0 0 "[ . 1 . 2 . ]" 2
23 1 4 C N3 1 12 G H1 1.850 . 2.150 1.886 1.880 1.891 . 0 0 "[ . 1 . 2 . ]" 2
24 1 4 C N3 1 12 G N1 2.910 2.710 3.110 2.899 2.893 2.904 . 0 0 "[ . 1 . 2 . ]" 2
25 1 4 C O2 1 12 G H21 1.850 . 2.150 1.902 1.893 1.917 . 0 0 "[ . 1 . 2 . ]" 2
26 1 4 C O2 1 12 G N2 2.910 2.710 3.110 2.889 2.882 2.901 . 0 0 "[ . 1 . 2 . ]" 2
27 1 4 C N3 1 12 G N2 3.650 3.450 3.850 3.621 3.606 3.633 . 0 0 "[ . 1 . 2 . ]" 2
28 1 4 C O2 1 12 G O6 5.420 5.220 5.620 5.397 5.391 5.403 . 0 0 "[ . 1 . 2 . ]" 2
29 1 5 U H3 1 11 A N1 1.850 . 2.150 1.878 1.871 1.883 . 0 0 "[ . 1 . 2 . ]" 2
30 1 5 U N3 1 11 A N1 2.910 2.710 3.110 2.891 2.881 2.897 . 0 0 "[ . 1 . 2 . ]" 2
31 1 5 U O4 1 11 A H61 1.850 . 2.150 1.877 1.871 1.894 . 0 0 "[ . 1 . 2 . ]" 2
32 1 5 U O4 1 11 A N6 2.910 2.710 3.110 2.886 2.879 2.895 . 0 0 "[ . 1 . 2 . ]" 2
33 1 5 U O4 1 11 A N1 3.630 3.430 3.830 3.645 3.639 3.652 . 0 0 "[ . 1 . 2 . ]" 2
34 1 5 U O2 1 11 A N6 5.400 5.200 5.600 5.416 5.405 5.422 . 0 0 "[ . 1 . 2 . ]" 2
35 1 6 C H41 1 9 G O6 1.850 . 2.150 1.882 1.867 1.900 . 0 0 "[ . 1 . 2 . ]" 2
36 1 6 C N4 1 9 G O6 2.910 2.710 3.110 2.884 2.878 2.892 . 0 0 "[ . 1 . 2 . ]" 2
37 1 6 C N3 1 9 G H1 1.850 . 2.150 1.906 1.888 1.923 . 0 0 "[ . 1 . 2 . ]" 2
38 1 6 C N3 1 9 G N1 2.910 2.710 3.110 2.896 2.891 2.904 . 0 0 "[ . 1 . 2 . ]" 2
39 1 6 C O2 1 9 G H21 1.850 . 2.150 1.907 1.879 1.947 . 0 0 "[ . 1 . 2 . ]" 2
40 1 6 C O2 1 9 G N2 2.910 2.710 3.110 2.881 2.874 2.889 . 0 0 "[ . 1 . 2 . ]" 2
41 1 6 C N3 1 9 G N2 3.650 3.450 3.850 3.632 3.618 3.638 . 0 0 "[ . 1 . 2 . ]" 2
42 1 6 C O2 1 9 G O6 5.420 5.220 5.620 5.401 5.389 5.410 . 0 0 "[ . 1 . 2 . ]" 2
stop_
save_
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