NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
393092 |
1qet   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1qet
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 182
_Distance_constraint_stats_list.Viol_count 1163
_Distance_constraint_stats_list.Viol_total 2457.902
_Distance_constraint_stats_list.Viol_max 0.315
_Distance_constraint_stats_list.Viol_rms 0.0422
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0150
_Distance_constraint_stats_list.Viol_average_violations_only 0.0704
_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 1.070 0.043 6 0 "[ . 1 . 2 . 3]"
1 2 G 2.805 0.065 22 0 "[ . 1 . 2 . 3]"
1 3 A 4.869 0.065 22 0 "[ . 1 . 2 . 3]"
1 4 U 5.924 0.092 4 0 "[ . 1 . 2 . 3]"
1 5 G 11.036 0.136 26 0 "[ . 1 . 2 . 3]"
1 6 U 12.096 0.242 6 0 "[ . 1 . 2 . 3]"
1 7 C 12.729 0.242 6 0 "[ . 1 . 2 . 3]"
1 8 C 14.638 0.315 6 0 "[ . 1 . 2 . 3]"
2 1 G 1.051 0.044 7 0 "[ . 1 . 2 . 3]"
2 2 G 2.793 0.067 6 0 "[ . 1 . 2 . 3]"
2 3 A 4.899 0.067 6 0 "[ . 1 . 2 . 3]"
2 4 U 5.905 0.093 20 0 "[ . 1 . 2 . 3]"
2 5 G 10.951 0.137 22 0 "[ . 1 . 2 . 3]"
2 6 U 12.006 0.221 15 0 "[ . 1 . 2 . 3]"
2 7 C 12.576 0.221 15 0 "[ . 1 . 2 . 3]"
2 8 C 14.341 0.314 2 0 "[ . 1 . 2 . 3]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 1 G H1' 1 1 G H8 . 2.970 4.450 3.762 3.738 3.812 . 0 0 "[ . 1 . 2 . 3]" 1
2 1 2 G H1' 1 2 G H8 . 3.030 4.540 3.761 3.705 3.776 . 0 0 "[ . 1 . 2 . 3]" 1
3 1 3 A H1' 1 3 A H8 . 3.360 5.030 3.730 3.718 3.738 . 0 0 "[ . 1 . 2 . 3]" 1
4 1 4 U H1' 1 4 U H6 . 2.640 3.960 3.610 3.605 3.614 . 0 0 "[ . 1 . 2 . 3]" 1
5 1 5 G H1' 1 5 G H8 . . 5.000 3.782 3.776 3.785 . 0 0 "[ . 1 . 2 . 3]" 1
6 1 6 U H1' 1 6 U H6 . 2.770 4.160 3.635 3.629 3.639 . 0 0 "[ . 1 . 2 . 3]" 1
7 1 7 C H1' 1 7 C H6 . 2.690 4.040 3.571 3.561 3.589 . 0 0 "[ . 1 . 2 . 3]" 1
8 1 8 C H1' 1 8 C H6 . 2.850 4.280 3.629 3.556 3.641 . 0 0 "[ . 1 . 2 . 3]" 1
9 2 1 G H1' 2 1 G H8 . 2.970 4.450 3.761 3.738 3.814 . 0 0 "[ . 1 . 2 . 3]" 1
10 2 2 G H1' 2 2 G H8 . 3.030 4.540 3.760 3.699 3.776 . 0 0 "[ . 1 . 2 . 3]" 1
11 2 3 A H1' 2 3 A H8 . 3.360 5.030 3.729 3.721 3.741 . 0 0 "[ . 1 . 2 . 3]" 1
12 2 4 U H1' 2 4 U H6 . 2.640 3.960 3.609 3.604 3.614 . 0 0 "[ . 1 . 2 . 3]" 1
13 2 5 G H1' 2 5 G H8 . . 5.000 3.782 3.778 3.786 . 0 0 "[ . 1 . 2 . 3]" 1
14 2 6 U H1' 2 6 U H6 . 2.770 4.160 3.636 3.632 3.639 . 0 0 "[ . 1 . 2 . 3]" 1
15 2 7 C H1' 2 7 C H6 . 2.690 4.040 3.572 3.556 3.581 . 0 0 "[ . 1 . 2 . 3]" 1
16 2 8 C H1' 2 8 C H6 . 2.850 4.280 3.633 3.624 3.643 . 0 0 "[ . 1 . 2 . 3]" 1
17 1 1 G H1' 1 2 G H8 . 3.200 4.800 4.603 4.559 4.828 0.028 10 0 "[ . 1 . 2 . 3]" 1
18 1 2 G H1' 1 3 A H8 . 3.570 5.360 4.588 4.563 4.624 . 0 0 "[ . 1 . 2 . 3]" 1
19 1 3 A H1' 1 4 U H6 . 3.230 4.840 4.889 4.887 4.892 0.052 13 0 "[ . 1 . 2 . 3]" 1
20 1 4 U H1' 1 5 G H8 . 2.750 4.120 4.202 4.198 4.212 0.092 4 0 "[ . 1 . 2 . 3]" 1
21 1 5 G H1' 1 6 U H6 . . 5.000 4.680 4.659 4.714 . 0 0 "[ . 1 . 2 . 3]" 1
22 1 6 U H1' 1 7 C H6 . 2.630 3.940 4.155 4.144 4.182 0.242 6 0 "[ . 1 . 2 . 3]" 1
23 1 7 C H1' 1 8 C H6 . . 4.500 4.594 4.582 4.602 0.102 23 0 "[ . 1 . 2 . 3]" 1
24 2 1 G H1' 2 2 G H8 . 3.200 4.800 4.603 4.558 4.828 0.028 19 0 "[ . 1 . 2 . 3]" 1
25 2 2 G H1' 2 3 A H8 . 3.570 5.360 4.588 4.563 4.629 . 0 0 "[ . 1 . 2 . 3]" 1
26 2 3 A H1' 2 4 U H6 . 3.230 4.840 4.889 4.885 4.892 0.052 4 0 "[ . 1 . 2 . 3]" 1
27 2 4 U H1' 2 5 G H8 . 2.750 4.120 4.202 4.196 4.213 0.093 20 0 "[ . 1 . 2 . 3]" 1
28 2 5 G H1' 2 6 U H6 . . 5.000 4.685 4.668 4.728 . 0 0 "[ . 1 . 2 . 3]" 1
29 2 6 U H1' 2 7 C H6 . 2.630 3.940 4.155 4.146 4.161 0.221 15 0 "[ . 1 . 2 . 3]" 1
30 2 7 C H1' 2 8 C H6 . . 4.500 4.592 4.584 4.602 0.102 14 0 "[ . 1 . 2 . 3]" 1
31 1 3 A H1' 1 3 A H2 . 3.800 5.690 4.788 4.777 4.805 . 0 0 "[ . 1 . 2 . 3]" 1
32 1 3 A H2 2 7 C H1' . 2.310 3.470 3.353 3.239 3.458 . 0 0 "[ . 1 . 2 . 3]" 1
33 1 3 A H2 1 4 U H1' . 2.360 3.540 3.573 3.569 3.578 0.038 15 0 "[ . 1 . 2 . 3]" 1
34 2 3 A H1' 2 3 A H2 . 3.800 5.690 4.789 4.771 4.801 . 0 0 "[ . 1 . 2 . 3]" 1
35 1 7 C H1' 2 3 A H2 . 2.310 3.470 3.344 3.242 3.478 0.008 6 0 "[ . 1 . 2 . 3]" 1
36 2 3 A H2 2 4 U H1' . 2.360 3.540 3.574 3.565 3.587 0.047 6 0 "[ . 1 . 2 . 3]" 1
37 1 6 U H6 1 7 C H5 . 4.000 6.000 3.959 3.945 3.969 0.055 14 0 "[ . 1 . 2 . 3]" 1
38 1 3 A H8 1 4 U H5 . 3.000 6.010 3.298 3.272 3.334 . 0 0 "[ . 1 . 2 . 3]" 1
39 1 7 C H6 1 8 C H5 . 3.040 4.560 4.573 4.556 4.595 0.035 10 0 "[ . 1 . 2 . 3]" 1
40 2 6 U H6 2 7 C H5 . 4.000 6.000 3.961 3.945 3.973 0.055 23 0 "[ . 1 . 2 . 3]" 1
41 2 3 A H8 2 4 U H5 . 3.000 6.010 3.303 3.257 3.350 . 0 0 "[ . 1 . 2 . 3]" 1
42 2 7 C H6 2 8 C H5 . 3.040 4.560 4.574 4.561 4.593 0.033 19 0 "[ . 1 . 2 . 3]" 1
43 1 1 G H1' 1 1 G H2' . 2.070 3.110 2.754 2.743 2.797 . 0 0 "[ . 1 . 2 . 3]" 1
44 1 2 G H1' 1 2 G H2' . 2.390 3.580 2.726 2.716 2.729 . 0 0 "[ . 1 . 2 . 3]" 1
45 1 3 A H1' 1 3 A H2' . 2.140 3.210 2.741 2.735 2.744 . 0 0 "[ . 1 . 2 . 3]" 1
46 1 4 U H1' 1 4 U H2' . 2.050 3.070 2.762 2.755 2.766 . 0 0 "[ . 1 . 2 . 3]" 1
47 1 5 G H1' 1 5 G H2' . 2.700 4.050 2.779 2.772 2.781 . 0 0 "[ . 1 . 2 . 3]" 1
48 1 6 U H1' 1 6 U H2' . . 2.870 2.689 2.679 2.694 . 0 0 "[ . 1 . 2 . 3]" 1
49 1 7 C H1' 1 7 C H2' . . 3.000 2.755 2.746 2.789 . 0 0 "[ . 1 . 2 . 3]" 1
50 1 8 C H1' 1 8 C H2' . . 2.910 2.773 2.736 2.801 . 0 0 "[ . 1 . 2 . 3]" 1
51 2 1 G H1' 2 1 G H2' . 2.070 3.110 2.753 2.742 2.797 . 0 0 "[ . 1 . 2 . 3]" 1
52 2 2 G H1' 2 2 G H2' . 2.390 3.580 2.726 2.718 2.729 . 0 0 "[ . 1 . 2 . 3]" 1
53 2 3 A H1' 2 3 A H2' . 2.140 3.210 2.740 2.734 2.744 . 0 0 "[ . 1 . 2 . 3]" 1
54 2 4 U H1' 2 4 U H2' . 2.050 3.070 2.763 2.756 2.766 . 0 0 "[ . 1 . 2 . 3]" 1
55 2 5 G H1' 2 5 G H2' . 2.700 4.050 2.778 2.775 2.781 . 0 0 "[ . 1 . 2 . 3]" 1
56 2 6 U H1' 2 6 U H2' . . 2.870 2.689 2.681 2.693 . 0 0 "[ . 1 . 2 . 3]" 1
57 2 7 C H1' 2 7 C H2' . . 3.000 2.755 2.747 2.759 . 0 0 "[ . 1 . 2 . 3]" 1
58 2 8 C H1' 2 8 C H2' . . 2.910 2.775 2.761 2.800 . 0 0 "[ . 1 . 2 . 3]" 1
59 1 1 G H1' 1 1 G H3' . 2.170 4.030 3.761 3.750 3.799 . 0 0 "[ . 1 . 2 . 3]" 1
60 1 2 G H1' 1 2 G H3' . 3.090 4.630 3.740 3.732 3.745 . 0 0 "[ . 1 . 2 . 3]" 1
61 1 3 A H1' 1 3 A H3' . 2.820 4.230 3.755 3.752 3.759 . 0 0 "[ . 1 . 2 . 3]" 1
62 1 4 U H1' 1 4 U H3' . 2.900 4.350 3.784 3.777 3.788 . 0 0 "[ . 1 . 2 . 3]" 1
63 1 5 G H1' 1 5 G H3' . 3.000 4.510 3.811 3.808 3.814 . 0 0 "[ . 1 . 2 . 3]" 1
64 1 6 U H1' 1 6 U H3' . 2.680 4.020 3.742 3.737 3.749 . 0 0 "[ . 1 . 2 . 3]" 1
65 1 7 C H1' 1 7 C H3' . 2.580 3.870 3.780 3.769 3.814 . 0 0 "[ . 1 . 2 . 3]" 1
66 1 8 C H1' 1 8 C H3' . 2.330 3.500 3.742 3.708 3.815 0.315 6 0 "[ . 1 . 2 . 3]" 1
67 2 1 G H1' 2 1 G H3' . 2.170 4.030 3.761 3.750 3.793 . 0 0 "[ . 1 . 2 . 3]" 1
68 2 2 G H1' 2 2 G H3' . 3.090 4.630 3.740 3.732 3.746 . 0 0 "[ . 1 . 2 . 3]" 1
69 2 3 A H1' 2 3 A H3' . 2.820 4.230 3.755 3.752 3.760 . 0 0 "[ . 1 . 2 . 3]" 1
70 2 4 U H1' 2 4 U H3' . 2.900 4.350 3.784 3.778 3.788 . 0 0 "[ . 1 . 2 . 3]" 1
71 2 5 G H1' 2 5 G H3' . 3.000 4.510 3.811 3.808 3.814 . 0 0 "[ . 1 . 2 . 3]" 1
72 2 6 U H1' 2 6 U H3' . 2.680 4.020 3.742 3.736 3.747 . 0 0 "[ . 1 . 2 . 3]" 1
73 2 7 C H1' 2 7 C H3' . 2.580 3.870 3.780 3.770 3.785 . 0 0 "[ . 1 . 2 . 3]" 1
74 2 8 C H1' 2 8 C H3' . 2.330 3.500 3.742 3.708 3.814 0.314 2 0 "[ . 1 . 2 . 3]" 1
75 1 1 G H1' 1 1 G H4' . 2.540 3.810 3.220 3.071 3.287 . 0 0 "[ . 1 . 2 . 3]" 1
76 1 2 G H1' 1 2 G H4' . . 5.000 3.327 3.288 3.468 . 0 0 "[ . 1 . 2 . 3]" 1
77 1 3 A H1' 1 3 A H4' . 2.410 4.470 3.291 3.270 3.337 . 0 0 "[ . 1 . 2 . 3]" 1
78 1 4 U H1' 1 4 U H4' . 2.470 3.700 3.198 3.184 3.210 . 0 0 "[ . 1 . 2 . 3]" 1
79 1 5 G H1' 1 5 G H4' . 2.570 4.780 3.042 3.026 3.060 . 0 0 "[ . 1 . 2 . 3]" 1
80 1 7 C H1' 1 7 C H4' . 3.240 6.010 3.182 3.157 3.194 0.083 6 0 "[ . 1 . 2 . 3]" 1
81 1 8 C H1' 1 8 C H4' . 2.780 4.170 3.133 3.109 3.456 . 0 0 "[ . 1 . 2 . 3]" 1
82 2 1 G H1' 2 1 G H4' . 2.540 3.810 3.223 3.076 3.288 . 0 0 "[ . 1 . 2 . 3]" 1
83 2 2 G H1' 2 2 G H4' . . 5.000 3.326 3.290 3.455 . 0 0 "[ . 1 . 2 . 3]" 1
84 2 3 A H1' 2 3 A H4' . 2.410 4.470 3.293 3.269 3.341 . 0 0 "[ . 1 . 2 . 3]" 1
85 2 4 U H1' 2 4 U H4' . 2.470 3.700 3.197 3.184 3.209 . 0 0 "[ . 1 . 2 . 3]" 1
86 2 5 G H1' 2 5 G H4' . 2.570 4.780 3.045 3.030 3.057 . 0 0 "[ . 1 . 2 . 3]" 1
87 2 7 C H1' 2 7 C H4' . 3.240 6.010 3.182 3.171 3.190 0.069 19 0 "[ . 1 . 2 . 3]" 1
88 2 8 C H1' 2 8 C H4' . 2.780 4.170 3.124 3.109 3.140 . 0 0 "[ . 1 . 2 . 3]" 1
89 1 2 G H2' 1 3 A H1' . 3.060 4.580 4.185 4.159 4.213 . 0 0 "[ . 1 . 2 . 3]" 1
90 1 3 A H2' 1 4 U H1' . 3.230 4.850 4.071 4.044 4.099 . 0 0 "[ . 1 . 2 . 3]" 1
91 1 4 U H2' 1 5 G H1' . 2.480 4.610 4.616 4.598 4.630 0.020 4 0 "[ . 1 . 2 . 3]" 1
92 1 5 G H2' 1 6 U H1' . 3.230 4.840 4.650 4.618 4.682 . 0 0 "[ . 1 . 2 . 3]" 1
93 1 6 U H2' 1 7 C H1' . . 4.500 4.350 4.312 4.430 . 0 0 "[ . 1 . 2 . 3]" 1
94 2 2 G H2' 2 3 A H1' . 3.060 4.580 4.186 4.157 4.235 . 0 0 "[ . 1 . 2 . 3]" 1
95 2 3 A H2' 2 4 U H1' . 3.230 4.850 4.077 4.036 4.108 . 0 0 "[ . 1 . 2 . 3]" 1
96 2 4 U H2' 2 5 G H1' . 2.480 4.610 4.615 4.607 4.629 0.019 20 0 "[ . 1 . 2 . 3]" 1
97 2 5 G H2' 2 6 U H1' . 3.230 4.840 4.647 4.607 4.668 . 0 0 "[ . 1 . 2 . 3]" 1
98 2 6 U H2' 2 7 C H1' . . 4.500 4.350 4.315 4.388 . 0 0 "[ . 1 . 2 . 3]" 1
99 1 4 U H3' 1 4 U H5 . 2.730 5.070 4.532 4.514 4.549 . 0 0 "[ . 1 . 2 . 3]" 1
100 1 6 U H3' 1 6 U H5 . 2.860 5.320 4.281 4.240 4.336 . 0 0 "[ . 1 . 2 . 3]" 1
101 1 7 C H3' 1 7 C H5 . 3.130 4.700 4.631 4.600 4.729 0.029 6 0 "[ . 1 . 2 . 3]" 1
102 1 8 C H2' 1 8 C H5 . 2.580 4.780 4.914 4.898 5.009 0.229 6 0 "[ . 1 . 2 . 3]" 1
103 1 8 C H3' 1 8 C H5 . 2.370 4.390 4.278 4.208 4.390 . 8 0 "[ . 1 . 2 . 3]" 1
104 2 4 U H3' 2 4 U H5 . 2.730 5.070 4.531 4.496 4.555 . 0 0 "[ . 1 . 2 . 3]" 1
105 2 6 U H3' 2 6 U H5 . 2.860 5.320 4.281 4.254 4.311 . 0 0 "[ . 1 . 2 . 3]" 1
106 2 7 C H3' 2 7 C H5 . 3.130 4.700 4.625 4.597 4.647 . 0 0 "[ . 1 . 2 . 3]" 1
107 2 8 C H2' 2 8 C H5 . 2.580 4.780 4.910 4.895 4.918 0.138 28 0 "[ . 1 . 2 . 3]" 1
108 2 8 C H3' 2 8 C H5 . 2.370 4.390 4.285 4.226 4.382 . 0 0 "[ . 1 . 2 . 3]" 1
109 1 3 A H2' 1 4 U H5 . 2.740 4.110 4.132 4.126 4.141 0.031 10 0 "[ . 1 . 2 . 3]" 1
110 1 3 A H3' 1 4 U H5 . 2.420 4.500 3.210 3.159 3.240 . 0 0 "[ . 1 . 2 . 3]" 1
111 1 5 G H2' 1 6 U H5 . 2.140 3.980 2.909 2.877 2.954 . 0 0 "[ . 1 . 2 . 3]" 1
112 1 5 G H3' 1 6 U H5 . 2.900 4.350 3.544 3.484 3.589 . 0 0 "[ . 1 . 2 . 3]" 1
113 1 6 U H2' 1 7 C H5 . 2.600 3.910 3.771 3.685 3.806 . 0 0 "[ . 1 . 2 . 3]" 1
114 1 7 C H3' 1 8 C H5 . 2.600 4.820 4.095 4.023 4.430 . 0 0 "[ . 1 . 2 . 3]" 1
115 1 7 C H2' 1 8 C H5 . 2.480 3.730 3.605 3.526 3.785 0.055 6 0 "[ . 1 . 2 . 3]" 1
116 2 3 A H2' 2 4 U H5 . 2.740 4.110 4.132 4.128 4.139 0.029 19 0 "[ . 1 . 2 . 3]" 1
117 2 3 A H3' 2 4 U H5 . 2.420 4.500 3.214 3.162 3.258 . 0 0 "[ . 1 . 2 . 3]" 1
118 2 5 G H2' 2 6 U H5 . 2.140 3.980 2.917 2.897 2.963 . 0 0 "[ . 1 . 2 . 3]" 1
119 2 5 G H3' 2 6 U H5 . 2.900 4.350 3.535 3.452 3.581 . 0 0 "[ . 1 . 2 . 3]" 1
120 2 6 U H2' 2 7 C H5 . 2.600 3.910 3.771 3.733 3.804 . 0 0 "[ . 1 . 2 . 3]" 1
121 2 7 C H3' 2 8 C H5 . 2.600 4.820 4.086 4.009 4.129 . 0 0 "[ . 1 . 2 . 3]" 1
122 2 7 C H2' 2 8 C H5 . 2.480 3.730 3.594 3.501 3.645 . 0 0 "[ . 1 . 2 . 3]" 1
123 1 1 G H2' 1 1 G H8 . 2.830 4.240 4.048 3.830 4.124 . 0 0 "[ . 1 . 2 . 3]" 1
124 1 2 G H2' 1 2 G H8 . 2.290 4.250 4.092 4.050 4.228 . 0 0 "[ . 1 . 2 . 3]" 1
125 1 3 A H2' 1 3 A H8 . . 4.500 4.151 4.131 4.185 . 0 0 "[ . 1 . 2 . 3]" 1
126 1 4 U H2' 1 4 U H6 . 2.620 3.930 3.845 3.824 3.864 . 0 0 "[ . 1 . 2 . 3]" 1
127 1 5 G H2' 1 5 G H8 . . 3.600 3.726 3.721 3.736 0.136 26 0 "[ . 1 . 2 . 3]" 1
128 1 6 U H2' 1 6 U H6 . 2.450 3.680 3.681 3.661 3.698 0.018 14 0 "[ . 1 . 2 . 3]" 1
129 1 7 C H2' 1 7 C H6 . 2.750 4.130 3.927 3.827 3.983 . 0 0 "[ . 1 . 2 . 3]" 1
130 1 8 C H2' 1 8 C H6 . 2.470 3.700 3.578 3.549 3.790 0.090 6 0 "[ . 1 . 2 . 3]" 1
131 2 1 G H2' 2 1 G H8 . 2.830 4.240 4.051 3.841 4.126 . 0 0 "[ . 1 . 2 . 3]" 1
132 2 2 G H2' 2 2 G H8 . 2.290 4.250 4.094 4.053 4.251 0.001 11 0 "[ . 1 . 2 . 3]" 1
133 2 3 A H2' 2 3 A H8 . . 4.500 4.152 4.126 4.177 . 0 0 "[ . 1 . 2 . 3]" 1
134 2 4 U H2' 2 4 U H6 . 2.620 3.930 3.844 3.828 3.864 . 0 0 "[ . 1 . 2 . 3]" 1
135 2 5 G H2' 2 5 G H8 . . 3.600 3.727 3.722 3.737 0.137 22 0 "[ . 1 . 2 . 3]" 1
136 2 6 U H2' 2 6 U H6 . 2.450 3.680 3.682 3.667 3.694 0.014 23 0 "[ . 1 . 2 . 3]" 1
137 2 7 C H2' 2 7 C H6 . 2.750 4.130 3.924 3.885 3.990 . 0 0 "[ . 1 . 2 . 3]" 1
138 2 8 C H2' 2 8 C H6 . 2.470 3.700 3.565 3.536 3.607 . 0 0 "[ . 1 . 2 . 3]" 1
139 1 1 G H2' 1 2 G H8 . 2.050 3.080 2.080 2.007 2.528 0.043 6 0 "[ . 1 . 2 . 3]" 1
140 1 2 G H2' 1 3 A H8 . 2.240 3.360 2.182 2.175 2.197 0.065 22 0 "[ . 1 . 2 . 3]" 1
141 1 3 A H2' 1 4 U H6 . . 2.870 2.486 2.477 2.508 . 0 0 "[ . 1 . 2 . 3]" 1
142 1 4 U H2' 1 5 G H8 . . 2.860 1.896 1.882 1.909 0.018 4 0 "[ . 1 . 2 . 3]" 1
143 1 5 G H2' 1 6 U H6 . 2.060 3.830 2.021 2.015 2.037 0.045 23 0 "[ . 1 . 2 . 3]" 1
144 1 6 U H2' 1 7 C H6 . . 2.710 1.920 1.912 1.936 . 0 0 "[ . 1 . 2 . 3]" 1
145 1 7 C H2' 1 8 C H6 . . 2.920 2.047 2.027 2.131 . 0 0 "[ . 1 . 2 . 3]" 1
146 2 1 G H2' 2 2 G H8 . 2.050 3.080 2.082 2.006 2.534 0.044 7 0 "[ . 1 . 2 . 3]" 1
147 2 2 G H2' 2 3 A H8 . 2.240 3.360 2.182 2.173 2.206 0.067 6 0 "[ . 1 . 2 . 3]" 1
148 2 3 A H2' 2 4 U H6 . . 2.870 2.487 2.478 2.503 . 0 0 "[ . 1 . 2 . 3]" 1
149 2 4 U H2' 2 5 G H8 . . 2.860 1.895 1.885 1.909 0.015 20 0 "[ . 1 . 2 . 3]" 1
150 2 5 G H2' 2 6 U H6 . 2.060 3.830 2.023 2.017 2.038 0.043 18 0 "[ . 1 . 2 . 3]" 1
151 2 6 U H2' 2 7 C H6 . . 2.710 1.920 1.911 1.933 . 0 0 "[ . 1 . 2 . 3]" 1
152 2 7 C H2' 2 8 C H6 . . 2.920 2.041 2.023 2.067 . 0 0 "[ . 1 . 2 . 3]" 1
153 1 1 G H3' 1 1 G H8 . 2.760 4.130 2.918 2.886 2.983 . 0 0 "[ . 1 . 2 . 3]" 1
154 1 3 A H3' 1 3 A H8 . 2.690 4.030 3.095 3.067 3.131 . 0 0 "[ . 1 . 2 . 3]" 1
155 1 4 U H3' 1 4 U H6 . 2.260 3.390 2.721 2.706 2.739 . 0 0 "[ . 1 . 2 . 3]" 1
156 1 5 G H3' 1 5 G H8 . 2.010 3.010 3.015 3.007 3.023 0.013 9 0 "[ . 1 . 2 . 3]" 1
157 1 6 U H3' 1 6 U H6 . 2.030 3.040 2.328 2.295 2.369 . 0 0 "[ . 1 . 2 . 3]" 1
158 1 7 C H3' 1 7 C H6 . 2.100 3.160 2.892 2.838 2.936 . 0 0 "[ . 1 . 2 . 3]" 1
159 1 8 C H3' 1 8 C H6 . 2.010 3.020 2.473 2.390 2.754 . 0 0 "[ . 1 . 2 . 3]" 1
160 2 1 G H3' 2 1 G H8 . 2.760 4.130 2.916 2.840 2.984 . 0 0 "[ . 1 . 2 . 3]" 1
161 2 3 A H3' 2 3 A H8 . 2.690 4.030 3.096 3.066 3.125 . 0 0 "[ . 1 . 2 . 3]" 1
162 2 4 U H3' 2 4 U H6 . 2.260 3.390 2.721 2.680 2.753 . 0 0 "[ . 1 . 2 . 3]" 1
163 2 5 G H3' 2 5 G H8 . 2.010 3.010 3.012 2.972 3.025 0.015 10 0 "[ . 1 . 2 . 3]" 1
164 2 6 U H3' 2 6 U H6 . 2.030 3.040 2.327 2.305 2.355 . 0 0 "[ . 1 . 2 . 3]" 1
165 2 7 C H3' 2 7 C H6 . 2.100 3.160 2.885 2.847 2.924 . 0 0 "[ . 1 . 2 . 3]" 1
166 2 8 C H3' 2 8 C H6 . 2.010 3.020 2.461 2.400 2.568 . 0 0 "[ . 1 . 2 . 3]" 1
167 1 3 A H3' 1 4 U H6 . . 3.000 2.574 2.526 2.599 . 0 0 "[ . 1 . 2 . 3]" 1
168 1 7 C H3' 1 8 C H6 . 2.460 3.700 3.605 3.563 3.738 0.038 6 0 "[ . 1 . 2 . 3]" 1
169 2 3 A H3' 2 4 U H6 . . 3.000 2.578 2.535 2.609 . 0 0 "[ . 1 . 2 . 3]" 1
170 2 7 C H3' 2 8 C H6 . 2.460 3.700 3.604 3.549 3.659 . 0 0 "[ . 1 . 2 . 3]" 1
171 1 1 G H4' 1 1 G H8 . . 5.000 4.403 4.366 4.485 . 0 0 "[ . 1 . 2 . 3]" 1
172 1 3 A H4' 1 3 A H8 . 2.980 4.480 4.423 4.392 4.436 . 0 0 "[ . 1 . 2 . 3]" 1
173 1 4 U H4' 1 4 U H6 . 2.610 4.850 4.114 4.108 4.120 . 0 0 "[ . 1 . 2 . 3]" 1
174 2 1 G H4' 2 1 G H8 . . 5.000 4.400 4.365 4.482 . 0 0 "[ . 1 . 2 . 3]" 1
175 2 3 A H4' 2 3 A H8 . 2.980 4.480 4.422 4.389 4.437 . 0 0 "[ . 1 . 2 . 3]" 1
176 2 4 U H4' 2 4 U H6 . 2.610 4.850 4.114 4.107 4.124 . 0 0 "[ . 1 . 2 . 3]" 1
177 1 4 U H6 1 5 G H8 . 3.880 5.830 5.054 5.007 5.095 . 0 0 "[ . 1 . 2 . 3]" 1
178 2 4 U H6 2 5 G H8 . 3.880 5.830 5.057 5.006 5.105 . 0 0 "[ . 1 . 2 . 3]" 1
179 1 5 G H1' 1 6 U H5 . . 5.000 5.104 5.084 5.113 0.113 21 0 "[ . 1 . 2 . 3]" 1
180 1 6 U H5 1 7 C H5 . 2.870 4.310 3.476 3.443 3.547 . 0 0 "[ . 1 . 2 . 3]" 1
181 2 5 G H1' 2 6 U H5 . . 5.000 5.104 5.090 5.114 0.114 12 0 "[ . 1 . 2 . 3]" 1
182 2 6 U H5 2 7 C H5 . 2.870 4.310 3.477 3.451 3.525 . 0 0 "[ . 1 . 2 . 3]" 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 20
_Distance_constraint_stats_list.Viol_count 64
_Distance_constraint_stats_list.Viol_total 111.798
_Distance_constraint_stats_list.Viol_max 0.071
_Distance_constraint_stats_list.Viol_rms 0.0186
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0062
_Distance_constraint_stats_list.Viol_average_violations_only 0.0582
_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 . 3]"
1 2 G 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 3 A 0.006 0.004 12 0 "[ . 1 . 2 . 3]"
1 4 U 1.852 0.071 3 0 "[ . 1 . 2 . 3]"
1 5 G 1.856 0.070 11 0 "[ . 1 . 2 . 3]"
1 6 U 0.013 0.012 6 0 "[ . 1 . 2 . 3]"
1 7 C 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 8 C 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
2 1 G 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
2 2 G 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
2 3 A 0.013 0.012 6 0 "[ . 1 . 2 . 3]"
2 4 U 1.856 0.070 11 0 "[ . 1 . 2 . 3]"
2 5 G 1.852 0.071 3 0 "[ . 1 . 2 . 3]"
2 6 U 0.006 0.004 12 0 "[ . 1 . 2 . 3]"
2 7 C 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
2 8 C 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
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 H21 2 8 C O2 . . 2.000 1.894 1.874 1.901 . 0 0 "[ . 1 . 2 . 3]" 2
2 1 1 G H1 2 8 C N3 . . 2.000 1.933 1.928 1.940 . 0 0 "[ . 1 . 2 . 3]" 2
3 1 1 G O6 2 8 C H41 . . 2.000 1.891 1.873 1.913 . 0 0 "[ . 1 . 2 . 3]" 2
4 1 8 C H41 2 1 G O6 . . 2.000 1.891 1.872 1.912 . 0 0 "[ . 1 . 2 . 3]" 2
5 1 8 C N3 2 1 G H1 . . 2.000 1.933 1.928 1.940 . 0 0 "[ . 1 . 2 . 3]" 2
6 1 8 C O2 2 1 G H21 . . 2.000 1.894 1.874 1.903 . 0 0 "[ . 1 . 2 . 3]" 2
7 1 2 G H21 2 7 C O2 . . 2.000 1.903 1.891 1.936 . 0 0 "[ . 1 . 2 . 3]" 2
8 1 2 G H1 2 7 C N3 . . 2.000 1.936 1.929 1.952 . 0 0 "[ . 1 . 2 . 3]" 2
9 1 2 G O6 2 7 C H41 . . 2.000 1.863 1.857 1.870 . 0 0 "[ . 1 . 2 . 3]" 2
10 1 7 C H41 2 2 G O6 . . 2.000 1.863 1.850 1.868 . 0 0 "[ . 1 . 2 . 3]" 2
11 1 7 C N3 2 2 G H1 . . 2.000 1.936 1.930 1.952 . 0 0 "[ . 1 . 2 . 3]" 2
12 1 7 C O2 2 2 G H21 . . 2.000 1.903 1.891 1.937 . 0 0 "[ . 1 . 2 . 3]" 2
13 1 3 A N1 2 6 U H3 . . 2.000 1.868 1.860 1.874 . 0 0 "[ . 1 . 2 . 3]" 2
14 1 3 A H61 2 6 U O4 . . 2.000 1.985 1.968 2.004 0.004 12 0 "[ . 1 . 2 . 3]" 2
15 1 6 U O4 2 3 A H61 . . 2.000 1.981 1.961 2.012 0.012 6 0 "[ . 1 . 2 . 3]" 2
16 1 6 U H3 2 3 A N1 . . 2.000 1.867 1.861 1.872 . 0 0 "[ . 1 . 2 . 3]" 2
17 1 4 U O2 2 5 G H1 . . 2.000 1.772 1.757 1.779 . 0 0 "[ . 1 . 2 . 3]" 2
18 1 4 U H3 2 5 G O6 . . 2.000 2.062 2.052 2.071 0.071 3 0 "[ . 1 . 2 . 3]" 2
19 1 5 G O6 2 4 U H3 . . 2.000 2.062 2.052 2.070 0.070 11 0 "[ . 1 . 2 . 3]" 2
20 1 5 G H1 2 4 U O2 . . 2.000 1.775 1.766 1.785 . 0 0 "[ . 1 . 2 . 3]" 2
stop_
save_
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