NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
358057 |
2kmj   |
16431 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2kmj
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 234
_Distance_constraint_stats_list.Viol_count 410
_Distance_constraint_stats_list.Viol_total 10437.069
_Distance_constraint_stats_list.Viol_max 13.039
_Distance_constraint_stats_list.Viol_rms 1.7162
_Distance_constraint_stats_list.Viol_average_all_restraints 0.4460
_Distance_constraint_stats_list.Viol_average_violations_only 2.5456
_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 2.561 0.430 8 0 "[ . 1]"
1 2 G 2.849 0.430 8 0 "[ . 1]"
1 3 C 0.053 0.023 10 0 "[ . 1]"
1 4 C 0.776 0.087 3 0 "[ . 1]"
1 5 A 140.545 9.087 2 10 [-+********]
1 6 G 426.732 9.683 2 10 [*+****-***]
1 7 A 192.084 13.039 7 10 [******+*-*]
1 8 U 75.306 3.335 1 10 [+-********]
1 10 G 0.000 0.000 . 0 "[ . 1]"
1 11 A 145.797 4.858 1 10 [+*******-*]
1 12 G 3.507 0.560 1 1 "[+ . 1]"
1 13 C 2.804 0.560 1 1 "[+ . 1]"
1 14 U 35.091 1.799 9 10 [**-*****+*]
1 16 C 75.698 4.139 8 10 [**-****+**]
1 17 G 40.962 4.139 8 10 [*******+*-]
1 18 G 44.628 1.893 7 10 [*****-+***]
1 19 C 112.336 7.150 2 10 [*+***-****]
1 21 C 67.708 7.150 2 10 [*+*****-**]
1 22 U 4.105 0.733 2 3 "[ +* . -]"
1 23 C 3.723 0.733 2 3 "[ +* . -]"
1 24 U 3.765 0.496 10 0 "[ . 1]"
1 25 G 0.000 0.000 . 0 "[ . 1]"
1 26 G 127.102 13.039 7 10 [**-***+***]
1 27 U 562.743 9.683 2 10 [-+********]
1 28 C 0.395 0.275 8 0 "[ . 1]"
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 18 G H3' 1 18 G H5' . 2.210 4.390 3.634 3.626 3.640 . 0 0 "[ . 1]" 1
2 1 16 C H2' 1 16 C H3' 2.810 . 3.800 2.418 2.415 2.422 . 0 0 "[ . 1]" 1
3 1 18 G H3' 1 18 G H4' 2.920 . 3.990 2.985 2.983 2.987 . 0 0 "[ . 1]" 1
4 1 18 G H4' 1 19 C H4' 3.120 . 4.330 5.005 4.701 5.238 0.908 4 8 "[* *+***-*1]" 1
5 1 18 G H4' 1 19 C H1' 4.160 . 6.330 6.930 6.462 7.356 1.026 1 8 "[+* **-* **]" 1
6 1 1 G H1' 1 1 G H5' 6.270 . 6.500 4.883 4.550 5.165 . 0 0 "[ . 1]" 1
7 1 17 G H1' 1 17 G H3' 3.960 . 5.920 3.787 3.775 3.793 . 0 0 "[ . 1]" 1
8 1 24 U H1' 1 24 U H5' 5.460 . 6.500 4.731 4.667 4.795 . 0 0 "[ . 1]" 1
9 1 28 C H1' 1 28 C H5' 4.660 . 6.500 4.548 4.526 4.568 . 0 0 "[ . 1]" 1
10 1 12 G H1' 1 12 G H5' 4.650 . 6.500 4.716 4.706 4.731 . 0 0 "[ . 1]" 1
11 1 26 G H2' 1 27 U H1' 3.730 . 5.470 3.583 3.359 3.812 . 0 0 "[ . 1]" 1
12 1 26 G H2' 1 27 U H5 3.980 . 5.960 3.781 3.654 3.873 . 0 0 "[ . 1]" 1
13 1 10 G H1' 1 10 G H5' 4.290 . 6.500 4.789 4.531 5.107 . 0 0 "[ . 1]" 1
14 1 17 G H1' 1 17 G H5' 5.220 . 6.500 5.157 5.148 5.166 . 0 0 "[ . 1]" 1
15 1 14 U H3' 1 14 U H5 5.280 . 6.500 4.614 4.535 4.650 . 0 0 "[ . 1]" 1
16 1 14 U H1' 1 14 U H3' 3.650 . 5.310 3.844 3.830 3.852 . 0 0 "[ . 1]" 1
17 1 21 C H3' 1 22 U H5 3.940 . 5.880 3.848 3.628 3.959 . 0 0 "[ . 1]" 1
18 1 11 A Q5' 1 11 A H8 2.600 . 3.440 3.811 3.654 3.877 0.437 2 0 "[ . 1]" 1
19 1 7 A H2' 1 11 A H8 2.920 . 3.990 8.386 8.022 8.848 4.858 1 10 [+*******-*] 1
20 1 7 A H2' 1 7 A H8 3.360 . 4.770 3.877 3.796 3.938 . 0 0 "[ . 1]" 1
21 1 7 A H2 1 7 A H2' 4.490 . 6.500 4.919 4.857 5.011 . 0 0 "[ . 1]" 1
22 1 25 G H1' 1 25 G H2' 2.560 . 3.380 2.785 2.775 2.799 . 0 0 "[ . 1]" 1
23 1 26 G H1' 1 26 G H4' 3.180 . 4.450 3.428 3.421 3.451 . 0 0 "[ . 1]" 1
24 1 25 G H1' 1 25 G H3' 2.870 . 3.900 3.841 3.835 3.848 . 0 0 "[ . 1]" 1
25 1 19 C H1' 1 19 C H4' 3.000 . 4.130 3.318 3.187 3.398 . 0 0 "[ . 1]" 1
26 1 18 G H4' 1 19 C Q5' 2.670 . 3.560 5.182 4.812 5.453 1.893 7 10 [*-****+***] 1
27 1 27 U H1' 1 27 U H4' 3.110 . 4.320 3.473 3.455 3.489 . 0 0 "[ . 1]" 1
28 1 6 G H2' 1 6 G H8 3.720 . 5.450 4.150 4.096 4.210 . 0 0 "[ . 1]" 1
29 1 5 A H2 1 6 G H2' 4.930 . 6.500 5.491 5.459 5.515 . 0 0 "[ . 1]" 1
30 1 7 A H1' 1 7 A H4' 2.840 . 3.850 3.192 3.104 3.305 . 0 0 "[ . 1]" 1
31 1 14 U H1' 1 14 U H2' 2.440 . 3.180 2.815 2.783 2.830 . 0 0 "[ . 1]" 1
32 1 21 C H1' 1 22 U H5 3.920 . 5.840 3.987 3.838 4.222 . 0 0 "[ . 1]" 1
33 1 6 G H5' 1 6 G H8 4.480 2.350 5.210 4.264 4.142 4.334 . 0 0 "[ . 1]" 1
34 1 10 G H1' 1 10 G H2' 2.870 . 3.900 2.819 2.792 2.849 . 0 0 "[ . 1]" 1
35 1 8 U H2' 1 8 U H5 3.660 . 5.330 4.461 4.377 4.560 . 0 0 "[ . 1]" 1
36 1 24 U H1' 1 24 U H2' 2.890 . 3.940 2.786 2.775 2.795 . 0 0 "[ . 1]" 1
37 1 5 A H4' 1 6 G H8 6.500 . 6.500 5.570 5.506 5.635 . 0 0 "[ . 1]" 1
38 1 5 A H1' 1 5 A H4' 2.900 . 3.950 3.411 3.387 3.451 . 0 0 "[ . 1]" 1
39 1 14 U H5' 1 14 U H6 3.350 . 4.760 3.104 2.856 3.218 . 0 0 "[ . 1]" 1
40 1 1 G H1' 1 1 G H3' 3.670 . 5.350 3.863 3.862 3.865 . 0 0 "[ . 1]" 1
41 1 24 U H1' 1 24 U H4' 3.560 . 5.140 3.352 3.323 3.381 . 0 0 "[ . 1]" 1
42 1 13 C H2' 1 14 U H5 3.380 . 4.810 2.186 2.099 2.359 . 0 0 "[ . 1]" 1
43 1 27 U H1' 1 27 U H3' 3.180 . 4.440 3.871 3.868 3.875 . 0 0 "[ . 1]" 1
44 1 27 U H3' 1 27 U H5 4.930 . 6.500 4.738 4.666 4.785 . 0 0 "[ . 1]" 1
45 1 7 A H3' 1 7 A H8 2.680 . 3.580 3.158 3.008 3.329 . 0 0 "[ . 1]" 1
46 1 28 C H1' 1 28 C H3' 3.270 . 4.610 3.868 3.865 3.872 . 0 0 "[ . 1]" 1
47 1 10 G H1' 1 10 G H3' 3.720 . 5.450 3.894 3.866 3.944 . 0 0 "[ . 1]" 1
48 1 16 C H2' 1 17 G H2' 3.660 . 5.330 9.426 9.391 9.469 4.139 8 10 [*******+*-] 1
49 1 2 G H2' 1 3 C H5 3.750 . 5.510 3.844 3.491 4.082 . 0 0 "[ . 1]" 1
50 1 2 G H2' 1 3 C H1' 3.200 . 4.480 3.852 3.693 4.031 . 0 0 "[ . 1]" 1
51 1 17 G H2' 1 17 G H3' 2.660 . 3.550 2.391 2.389 2.395 . 0 0 "[ . 1]" 1
52 1 5 A H2' 1 5 A H8 3.370 . 4.790 4.104 4.065 4.152 . 0 0 "[ . 1]" 1
53 1 5 A H2' 1 6 G H1' 3.090 . 4.280 3.870 3.741 3.933 . 0 0 "[ . 1]" 1
54 1 5 A H2 1 5 A H2' 4.550 . 6.500 4.650 4.553 4.721 . 0 0 "[ . 1]" 1
55 1 1 G H2' 1 1 G H8 3.680 . 5.370 4.215 4.114 4.345 . 0 0 "[ . 1]" 1
56 1 1 G H1' 1 1 G H2' 3.050 . 4.210 2.758 2.755 2.760 . 0 0 "[ . 1]" 1
57 1 11 A H1' 1 11 A H4' 2.910 . 3.970 3.253 3.207 3.333 . 0 0 "[ . 1]" 1
58 1 11 A H4' 1 11 A H8 3.700 . 5.410 4.479 4.429 4.514 . 0 0 "[ . 1]" 1
59 1 11 A H2' 1 11 A H4' 4.080 . 6.170 3.806 3.780 3.831 . 0 0 "[ . 1]" 1
60 1 11 A H3' 1 11 A H4' 3.510 . 5.050 3.010 3.005 3.016 . 0 0 "[ . 1]" 1
61 1 8 U H1' 1 11 A H4' 4.390 . 6.500 8.706 8.313 9.555 3.055 1 10 [+-********] 1
62 1 8 U H3' 1 11 A H8 4.330 . 6.500 8.684 8.088 9.835 3.335 1 10 [+-********] 1
63 1 8 U H3' 1 8 U H6 3.850 . 5.710 4.253 4.176 4.342 . 0 0 "[ . 1]" 1
64 1 8 U H1' 1 8 U H3' 3.920 . 5.840 3.865 3.803 3.903 . 0 0 "[ . 1]" 1
65 1 23 C H2' 1 23 C H5 4.950 . 6.500 5.627 5.585 5.672 . 0 0 "[ . 1]" 1
66 1 23 C H2' 1 23 C H6 3.840 . 5.680 4.227 4.190 4.274 . 0 0 "[ . 1]" 1
67 1 23 C H1' 1 23 C H2' 2.480 . 3.250 2.783 2.769 2.806 . 0 0 "[ . 1]" 1
68 1 23 C H2' 1 24 U H6 3.060 . 4.230 2.152 2.089 2.211 . 0 0 "[ . 1]" 1
69 1 23 C H2' 1 24 U H1' 3.740 . 5.490 3.710 3.593 3.921 . 0 0 "[ . 1]" 1
70 1 19 C H2' 1 19 C H3' 2.900 . 3.950 2.403 2.384 2.414 . 0 0 "[ . 1]" 1
71 1 23 C H2' 1 24 U H5 4.160 . 6.320 3.640 3.486 3.844 . 0 0 "[ . 1]" 1
72 1 19 C H1' 1 19 C H2' 2.560 . 3.380 2.824 2.804 2.862 . 0 0 "[ . 1]" 1
73 1 11 A H2' 1 12 G H1' 3.830 . 5.660 4.117 3.924 4.287 . 0 0 "[ . 1]" 1
74 1 11 A H2' 1 12 G H8 2.560 . 3.380 2.173 2.135 2.212 . 0 0 "[ . 1]" 1
75 1 11 A H2' 1 12 G H5' 4.200 . 6.410 3.616 3.471 3.789 . 0 0 "[ . 1]" 1
76 1 8 U H1' 1 11 A H2' 3.570 . 5.170 7.114 6.593 8.028 2.858 1 10 [+-********] 1
77 1 26 G H1' 1 27 U H5 2.910 . 5.970 5.577 5.297 5.746 . 0 0 "[ . 1]" 1
78 1 27 U H1' 1 27 U H5 4.450 . 6.500 5.266 5.257 5.289 . 0 0 "[ . 1]" 1
79 1 14 U H1' 1 14 U H5 4.560 . 6.500 5.278 5.261 5.290 . 0 0 "[ . 1]" 1
80 1 13 C H3' 1 14 U H5 4.090 . 6.190 3.717 3.434 3.840 . 0 0 "[ . 1]" 1
81 1 13 C H1' 1 14 U H5 3.130 . 5.350 4.157 4.144 4.180 . 0 0 "[ . 1]" 1
82 1 21 C H2' 1 22 U H5 3.670 . 5.350 4.054 3.898 4.308 . 0 0 "[ . 1]" 1
83 1 22 U H1' 1 22 U H5 4.450 . 6.500 5.188 5.175 5.212 . 0 0 "[ . 1]" 1
84 1 22 U H5 1 23 C H5 3.870 . 5.740 4.384 3.910 4.718 . 0 0 "[ . 1]" 1
85 1 24 U H1' 1 24 U H5 5.270 . 6.500 5.234 5.219 5.252 . 0 0 "[ . 1]" 1
86 1 23 C H1' 1 24 U H1' 4.560 . 6.500 5.802 5.666 6.032 . 0 0 "[ . 1]" 1
87 1 24 U H1' 1 24 U H6 3.710 . 5.430 3.463 3.442 3.493 . 0 0 "[ . 1]" 1
88 1 5 A H2 1 27 U H1' 4.680 . 6.500 11.719 11.244 12.408 5.908 2 10 [-+********] 1
89 1 27 U H1' 1 28 C H1' 4.710 . 6.500 6.248 6.052 6.415 . 0 0 "[ . 1]" 1
90 1 26 G H1' 1 27 U H6 4.540 . 6.500 4.794 4.693 4.899 . 0 0 "[ . 1]" 1
91 1 2 G H8 1 3 C H5 3.670 . 5.350 4.526 4.203 4.730 . 0 0 "[ . 1]" 1
92 1 4 C H1' 1 5 A H8 4.090 . 6.180 5.007 4.897 5.147 . 0 0 "[ . 1]" 1
93 1 14 U H1' 1 14 U H6 3.610 . 5.240 3.492 3.462 3.515 . 0 0 "[ . 1]" 1
94 1 22 U H1' 1 22 U H5' 3.820 . 5.640 4.615 4.581 4.672 . 0 0 "[ . 1]" 1
95 1 23 C H6 1 24 U H5 3.320 . 4.700 4.548 4.392 4.713 0.013 10 0 "[ . 1]" 1
96 1 24 U H2' 1 24 U H5 3.870 . 5.750 5.556 5.540 5.580 . 0 0 "[ . 1]" 1
97 1 18 G H4' 1 19 C H3' 3.070 . 6.240 7.806 7.534 8.010 1.770 7 10 [******+**-] 1
98 1 19 C H1' 1 19 C H3' 3.810 . 5.620 3.875 3.855 3.921 . 0 0 "[ . 1]" 1
99 1 19 C H3' 1 19 C H4' 2.980 . 4.090 3.012 3.008 3.016 . 0 0 "[ . 1]" 1
100 1 14 U H1' 1 16 C H5 4.210 . 6.430 5.175 5.139 5.200 . 0 0 "[ . 1]" 1
101 1 23 C H1' 1 23 C H6 3.320 . 4.700 3.400 3.370 3.423 . 0 0 "[ . 1]" 1
102 1 23 C H1' 1 24 U H6 4.970 . 6.500 4.850 4.784 4.911 . 0 0 "[ . 1]" 1
103 1 13 C H1' 1 13 C H2' 2.830 . 3.830 2.866 2.767 2.912 . 0 0 "[ . 1]" 1
104 1 2 G H1' 1 3 C H5 5.200 . 6.500 5.935 5.517 6.132 . 0 0 "[ . 1]" 1
105 1 2 G H1' 1 3 C H6 4.190 . 6.380 4.974 4.534 5.218 . 0 0 "[ . 1]" 1
106 1 2 G H1' 1 3 C H1' 4.600 . 6.500 5.578 5.312 5.962 . 0 0 "[ . 1]" 1
107 1 11 A H1' 1 12 G H8 3.510 . 5.050 4.879 4.801 4.950 . 0 0 "[ . 1]" 1
108 1 7 A H2 1 11 A H1' 4.430 . 6.500 7.559 7.157 7.964 1.464 4 10 [***+****-*] 1
109 1 5 A H1' 1 5 A H8 3.420 . 4.880 3.665 3.649 3.675 . 0 0 "[ . 1]" 1
110 1 5 A H1' 1 5 A H2 4.270 . 6.500 4.849 4.829 4.876 . 0 0 "[ . 1]" 1
111 1 5 A H1' 1 6 G H8 4.840 . 6.500 4.823 4.686 4.968 . 0 0 "[ . 1]" 1
112 1 6 G H1' 1 7 A H1' 5.250 . 6.500 6.275 6.096 6.515 0.015 2 0 "[ . 1]" 1
113 1 7 A H1' 1 7 A H8 3.290 . 4.640 3.716 3.690 3.744 . 0 0 "[ . 1]" 1
114 1 12 G H1' 1 13 C H1' 4.270 . 6.500 6.773 6.540 7.060 0.560 1 1 "[+ . 1]" 1
115 1 5 A H2 1 6 G H8 5.710 . 6.500 4.958 4.756 5.221 . 0 0 "[ . 1]" 1
116 1 5 A H8 1 6 G H8 6.500 . 6.500 4.968 4.873 5.074 . 0 0 "[ . 1]" 1
117 1 6 G H8 1 7 A H8 5.850 . 6.500 5.342 5.012 5.650 . 0 0 "[ . 1]" 1
118 1 7 A H2 1 11 A H8 4.230 . 6.460 7.537 7.123 8.023 1.563 5 10 [****+***-*] 1
119 1 7 A H1' 1 7 A H2 4.490 . 6.500 4.720 4.659 4.772 . 0 0 "[ . 1]" 1
120 1 14 U H6 1 16 C H6 5.720 . 6.500 6.388 6.288 6.451 . 0 0 "[ . 1]" 1
121 1 2 G H5' 1 2 G H8 3.020 . 4.160 3.348 3.128 3.922 . 0 0 "[ . 1]" 1
122 1 2 G H8 1 3 C H6 5.310 . 6.500 5.188 4.978 5.321 . 0 0 "[ . 1]" 1
123 1 1 G H8 1 2 G H8 3.560 . 5.140 5.382 5.069 5.570 0.430 8 0 "[ . 1]" 1
124 1 8 U H2' 1 8 U H6 2.200 . 2.800 2.496 2.370 2.603 . 0 0 "[ . 1]" 1
125 1 4 C H6 1 5 A H8 4.880 . 6.500 5.822 5.747 5.940 . 0 0 "[ . 1]" 1
126 1 11 A H3' 1 11 A H8 3.820 . 5.650 3.346 3.172 3.586 . 0 0 "[ . 1]" 1
127 1 14 U H1' 1 16 C H6 4.080 . 6.160 5.337 5.257 5.405 . 0 0 "[ . 1]" 1
128 1 14 U H2' 1 16 C H6 1.780 . 2.200 3.223 3.082 3.321 1.121 5 10 [**-*+*****] 1
129 1 22 U H5' 1 22 U H6 3.170 . 4.430 3.887 3.699 4.049 . 0 0 "[ . 1]" 1
130 1 21 C H2' 1 22 U H6 2.710 . 3.630 2.290 2.132 2.426 . 0 0 "[ . 1]" 1
131 1 23 C H6 1 24 U H6 6.500 . 6.500 5.259 5.102 5.401 . 0 0 "[ . 1]" 1
132 1 3 C H3' 1 3 C H6 2.490 . 3.260 3.125 3.006 3.203 . 0 0 "[ . 1]" 1
133 1 11 A H2' 1 11 A H8 3.640 . 5.300 4.021 3.976 4.063 . 0 0 "[ . 1]" 1
134 1 18 G H4' 1 18 G H5' 2.940 2.070 3.810 2.224 2.221 2.227 . 0 0 "[ . 1]" 1
135 1 16 C H2' 1 16 C H6 3.410 2.240 4.580 3.085 3.080 3.088 . 0 0 "[ . 1]" 1
136 1 24 U H5' 1 24 U H6 2.670 2.200 3.380 3.755 3.586 3.876 0.496 10 0 "[ . 1]" 1
137 1 3 C H1' 1 3 C H2' 2.310 . 2.850 2.788 2.768 2.818 . 0 0 "[ . 1]" 1
138 1 19 C H3' 1 21 C H4' 3.360 2.230 4.490 11.261 10.636 11.640 7.150 2 10 [*+*****-**] 1
139 1 6 G H1' 1 6 G H2' 2.210 . 2.700 2.827 2.805 2.846 0.146 7 0 "[ . 1]" 1
140 1 22 U H1' 1 22 U H2' 2.290 . 2.810 2.850 2.829 2.879 0.069 5 0 "[ . 1]" 1
141 1 22 U H2' 1 23 C H6 1.840 . 2.200 2.182 2.044 2.411 0.211 7 0 "[ . 1]" 1
142 1 8 U H1' 1 8 U H2' 2.610 . 3.290 3.061 3.052 3.073 . 0 0 "[ . 1]" 1
143 1 17 G H1' 1 17 G H4' 3.010 2.100 3.920 3.538 3.529 3.548 . 0 0 "[ . 1]" 1
144 1 27 U H1' 1 27 U H2' 2.490 . 3.110 2.790 2.786 2.796 . 0 0 "[ . 1]" 1
145 1 4 C H1' 1 4 C H2' 2.230 . 2.730 2.808 2.802 2.817 0.087 3 0 "[ . 1]" 1
146 1 2 G H2' 1 3 C H6 2.090 . 2.530 2.270 1.836 2.553 0.023 10 0 "[ . 1]" 1
147 1 12 G H2' 1 12 G H8 2.660 . 3.870 3.940 3.921 3.967 0.097 8 0 "[ . 1]" 1
148 1 11 A H1' 1 11 A H2' 2.420 . 3.000 2.840 2.823 2.865 . 0 0 "[ . 1]" 1
149 1 11 A H2' 1 12 G H8 2.340 . 2.890 2.154 2.119 2.191 . 0 0 "[ . 1]" 1
150 1 27 U H5 1 27 U H6 2.370 . 2.930 2.400 2.398 2.402 . 0 0 "[ . 1]" 1
151 1 14 U H5 1 14 U H6 2.360 . 2.920 2.419 2.414 2.421 . 0 0 "[ . 1]" 1
152 1 22 U H5 1 23 C H6 4.040 2.410 5.670 5.949 5.238 6.403 0.733 2 3 "[ +* . -]" 1
153 1 7 A H2 1 26 G H1' 2.920 2.070 3.770 16.445 16.095 16.809 13.039 7 10 [**-***+***] 1
154 1 3 C H5 1 3 C H6 2.150 . 2.610 2.427 2.425 2.430 . 0 0 "[ . 1]" 1
155 1 23 C H5 1 23 C H6 2.250 . 2.760 2.430 2.425 2.434 . 0 0 "[ . 1]" 1
156 1 4 C H41 1 4 C H5 3.900 2.380 5.420 3.681 3.678 3.684 . 0 0 "[ . 1]" 1
157 1 4 C H5 1 4 C H6 2.070 . 2.500 2.427 2.424 2.432 . 0 0 "[ . 1]" 1
158 1 2 G Q2 1 3 C H1' 2.520 . 3.160 2.977 2.561 3.164 0.004 10 0 "[ . 1]" 1
159 1 8 U H5 1 8 U H6 2.370 . 2.930 2.394 2.371 2.407 . 0 0 "[ . 1]" 1
160 1 24 U H5 1 24 U H6 2.340 . 2.890 2.393 2.388 2.399 . 0 0 "[ . 1]" 1
161 1 16 C H5 1 16 C H6 2.290 . 2.810 2.428 2.426 2.430 . 0 0 "[ . 1]" 1
162 1 8 U H1' 1 8 U H6 3.130 2.150 4.110 3.725 3.704 3.765 . 0 0 "[ . 1]" 1
163 1 6 G H1 1 6 G Q2 . 2.490 4.550 2.166 2.152 2.176 0.338 10 0 "[ . 1]" 1
164 1 2 G Q2 1 3 C H6 4.140 2.430 5.850 5.115 4.777 5.337 . 0 0 "[ . 1]" 1
165 1 2 G H1 1 2 G Q2 2.900 2.060 3.740 2.167 2.165 2.168 . 0 0 "[ . 1]" 1
166 1 4 C H41 1 4 C H42 2.160 . 2.630 1.751 1.751 1.752 . 0 0 "[ . 1]" 1
167 1 3 C H41 1 3 C H42 2.110 . 2.550 1.750 1.749 1.752 . 0 0 "[ . 1]" 1
168 1 4 C H1' 1 4 C H6 2.080 . 2.510 2.376 2.374 2.379 . 0 0 "[ . 1]" 1
169 1 26 G H2' 1 27 U H6 1.830 . 2.200 2.169 2.040 2.294 0.094 8 0 "[ . 1]" 1
170 1 18 G H1' 1 18 G H4' 3.340 2.220 4.460 3.610 3.606 3.613 . 0 0 "[ . 1]" 1
171 1 16 C H1' 1 16 C H2' 2.760 . 3.520 3.036 3.035 3.038 . 0 0 "[ . 1]" 1
172 1 1 G H5' 1 1 G H8 3.880 2.380 5.380 3.217 2.438 3.973 . 0 0 "[ . 1]" 1
173 1 24 U H1' 1 24 U H3' 3.350 2.230 4.470 3.821 3.808 3.839 . 0 0 "[ . 1]" 1
174 1 24 U H3' 1 24 U H6 2.830 2.030 3.630 3.191 3.098 3.249 . 0 0 "[ . 1]" 1
175 1 18 G H1' 1 18 G H2' 2.990 2.100 3.880 2.754 2.750 2.759 . 0 0 "[ . 1]" 1
176 1 19 C H3' 1 19 C Q5' 2.850 2.040 3.660 2.451 2.332 2.666 . 0 0 "[ . 1]" 1
177 1 26 G H1' 1 26 G H2' 2.320 . 2.860 2.786 2.778 2.795 . 0 0 "[ . 1]" 1
178 1 14 U H3' 1 14 U H6 2.580 . 3.250 2.770 2.746 2.796 . 0 0 "[ . 1]" 1
179 1 7 A H1' 1 7 A H2' 2.520 . 3.160 2.849 2.814 2.887 . 0 0 "[ . 1]" 1
180 1 1 G H4' 1 1 G H8 4.190 2.430 5.950 4.173 4.119 4.234 . 0 0 "[ . 1]" 1
181 1 1 G H1' 1 1 G H4' 3.410 2.240 4.580 3.583 3.568 3.596 . 0 0 "[ . 1]" 1
182 1 6 G H3' 1 6 G H8 3.200 2.180 4.220 3.506 3.435 3.598 . 0 0 "[ . 1]" 1
183 1 6 G H2' 1 7 A H8 2.150 . 2.610 2.159 2.078 2.230 . 0 0 "[ . 1]" 1
184 1 14 U H2' 1 14 U H6 2.940 2.070 3.810 3.821 3.772 3.887 0.077 3 0 "[ . 1]" 1
185 1 22 U H1' 1 22 U H2' 2.520 . 3.160 2.781 2.763 2.808 . 0 0 "[ . 1]" 1
186 1 28 C H1' 1 28 C H4' 2.960 2.080 3.840 3.425 3.416 3.450 . 0 0 "[ . 1]" 1
187 1 1 G H3' 1 2 G H8 2.700 . 3.430 2.997 2.893 3.085 . 0 0 "[ . 1]" 1
188 1 1 G H3' 1 1 G H8 3.080 2.130 4.030 3.246 3.072 3.482 . 0 0 "[ . 1]" 1
189 1 10 G H1' 1 10 G H4' 2.910 2.060 3.760 3.385 3.266 3.531 . 0 0 "[ . 1]" 1
190 1 13 C H2' 1 14 U H6 2.130 . 2.580 1.702 1.654 1.736 0.026 3 0 "[ . 1]" 1
191 1 2 G H3' 1 2 G H8 2.510 . 3.140 3.111 3.012 3.184 0.044 8 0 "[ . 1]" 1
192 1 4 C H2' 1 5 A H8 2.210 . 2.700 2.225 2.127 2.345 . 0 0 "[ . 1]" 1
193 1 12 G H1' 1 12 G H4' 2.860 2.040 3.680 3.201 3.180 3.224 . 0 0 "[ . 1]" 1
194 1 7 A H1' 1 7 A H3' 3.100 2.140 4.060 3.865 3.835 3.899 . 0 0 "[ . 1]" 1
195 1 28 C H1' 1 28 C H2' 2.350 . 2.900 2.804 2.797 2.807 . 0 0 "[ . 1]" 1
196 1 2 G H1' 1 2 G H2' 2.260 . 2.770 2.781 2.764 2.794 0.024 6 0 "[ . 1]" 1
197 1 17 G H1' 1 17 G H2' 2.690 . 3.410 2.740 2.734 2.744 . 0 0 "[ . 1]" 1
198 1 5 A H1' 1 5 A H2' 2.260 . 2.770 2.795 2.784 2.813 0.043 7 0 "[ . 1]" 1
199 1 5 A H2' 1 6 G H8 2.350 . 2.900 2.176 2.019 2.355 . 0 0 "[ . 1]" 1
200 1 1 G H2' 1 2 G H8 2.200 . 2.680 2.197 1.929 2.628 . 0 0 "[ . 1]" 1
201 1 12 G H1' 1 12 G H2' 2.310 . 2.840 2.847 2.831 2.860 0.020 5 0 "[ . 1]" 1
202 1 11 A H1' 1 11 A H2' 2.430 . 3.020 2.774 2.756 2.799 . 0 0 "[ . 1]" 1
203 1 6 G H1 1 27 U H5 4.430 2.470 6.390 14.622 14.443 14.960 8.570 1 10 [+********-] 1
204 1 27 U H3 1 27 U H5 4.490 2.480 6.500 4.198 4.196 4.200 . 0 0 "[ . 1]" 1
205 1 14 U H5 1 16 C H5 2.900 2.060 3.740 5.511 5.487 5.539 1.799 9 10 [**-*****+*] 1
206 1 22 U H5 1 22 U H6 2.530 . 3.170 2.398 2.394 2.401 . 0 0 "[ . 1]" 1
207 1 27 U H1' 1 27 U H6 3.020 2.110 3.930 3.497 3.485 3.528 . 0 0 "[ . 1]" 1
208 1 6 G H1 1 27 U H1' 4.960 2.500 6.500 15.662 15.335 16.183 9.683 2 10 [*+*-******] 1
209 1 27 U H1' 1 27 U H3 4.580 2.480 6.500 4.607 4.583 4.618 . 0 0 "[ . 1]" 1
210 1 3 C H42 1 3 C H5 2.540 . 3.180 2.423 2.420 2.425 . 0 0 "[ . 1]" 1
211 1 3 C H41 1 3 C H5 3.920 2.380 5.460 3.678 3.677 3.679 . 0 0 "[ . 1]" 1
212 1 4 C H42 1 4 C H5 2.510 . 3.140 2.426 2.423 2.429 . 0 0 "[ . 1]" 1
213 1 5 A H2 1 6 G H1' 2.470 . 3.080 3.103 3.064 3.142 0.062 6 0 "[ . 1]" 1
214 1 6 G H1' 1 6 G H8 3.190 2.170 4.210 3.623 3.602 3.643 . 0 0 "[ . 1]" 1
215 1 6 G H1' 1 27 U H3 4.970 2.500 6.500 14.894 14.418 15.207 8.707 2 10 [*+****-***] 1
216 1 2 G H1 1 3 C H1' 4.180 2.430 5.930 4.918 4.773 5.114 . 0 0 "[ . 1]" 1
217 1 22 U H1' 1 22 U H6 3.030 2.110 3.950 3.436 3.400 3.466 . 0 0 "[ . 1]" 1
218 1 22 U H1' 1 23 C H6 4.320 2.450 6.190 4.932 4.871 5.039 . 0 0 "[ . 1]" 1
219 1 16 C H1' 1 16 C H6 2.280 . 2.800 2.390 2.388 2.392 . 0 0 "[ . 1]" 1
220 1 14 U H6 1 16 C H5 3.210 2.180 4.240 4.920 4.882 4.943 0.703 8 10 [**-****+**] 1
221 1 1 G H1' 1 2 G H8 4.470 2.470 6.470 4.904 4.628 5.330 . 0 0 "[ . 1]" 1
222 1 1 G H1' 1 1 G H8 3.470 2.260 4.680 3.629 3.554 3.684 . 0 0 "[ . 1]" 1
223 1 27 U H3 1 28 C H1' 4.800 2.500 6.500 6.290 5.924 6.775 0.275 8 0 "[ . 1]" 1
224 1 8 U H1' 1 11 A H8 2.870 2.050 3.690 4.887 4.353 6.033 2.343 1 10 [+-********] 1
225 1 2 G H1' 1 2 G H8 3.080 2.130 4.030 3.679 3.657 3.713 . 0 0 "[ . 1]" 1
226 1 11 A H1' 1 11 A H8 2.770 . 3.540 3.686 3.650 3.719 0.179 1 0 "[ . 1]" 1
227 1 12 G H1' 1 12 G H8 3.180 2.170 4.190 3.675 3.666 3.688 . 0 0 "[ . 1]" 1
228 1 4 C H42 1 4 C H6 4.020 2.400 5.640 4.623 4.617 4.632 . 0 0 "[ . 1]" 1
229 1 5 A H2 1 6 G H1 4.620 2.490 6.500 5.599 5.420 5.906 . 0 0 "[ . 1]" 1
230 1 5 A H2 1 27 U H3 2.520 . 3.160 11.945 11.533 12.247 9.087 2 10 [*+****-***] 1
231 1 3 C H42 1 3 C H6 4.160 2.430 5.890 4.622 4.619 4.626 . 0 0 "[ . 1]" 1
232 1 6 G H1 1 7 A H2 4.340 2.460 6.220 4.804 4.313 5.195 . 0 0 "[ . 1]" 1
233 1 6 G Q2 1 27 U H3 4.670 2.490 6.500 13.864 13.507 14.002 7.502 2 10 [*+****-***] 1
234 1 6 G H1 1 27 U H3 4.070 2.410 5.730 14.775 14.552 15.046 9.316 1 10 [+*****-***] 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 12
_Distance_constraint_stats_list.Viol_count 120
_Distance_constraint_stats_list.Viol_total 11619.188
_Distance_constraint_stats_list.Viol_max 13.096
_Distance_constraint_stats_list.Viol_rms 2.0116
_Distance_constraint_stats_list.Viol_average_all_restraints 9.6827
_Distance_constraint_stats_list.Viol_average_violations_only 9.6827
_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 4 C 79.220 8.209 2 10 [*+******-*]
1 5 A 316.477 9.185 2 10 [*+*****-**]
1 6 G 188.254 10.356 2 10 [*+*-******]
1 7 A 86.239 8.846 8 10 [***-***+**]
1 11 A 126.737 13.096 1 10 [+*****-***]
1 12 G 125.258 12.697 1 10 [+*****-***]
1 13 C 124.420 12.803 1 10 [+*******-*]
1 14 U 115.314 11.869 1 10 [+*******-*]
1 21 C 115.314 11.869 1 10 [+*******-*]
1 22 U 124.420 12.803 1 10 [+*******-*]
1 23 C 125.258 12.697 1 10 [+*****-***]
1 24 U 126.737 13.096 1 10 [+*****-***]
1 25 G 86.239 8.846 8 10 [***-***+**]
1 26 G 188.254 10.356 2 10 [*+*-******]
1 27 U 316.477 9.185 2 10 [*+*****-**]
1 28 C 79.220 8.209 2 10 [*+******-*]
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 4 C N3 1 28 C N1 2.910 2.410 3.210 11.132 10.671 11.419 8.209 2 10 [*+******-*] 2
2 1 5 A N1 1 27 U N3 2.950 2.450 3.250 11.008 10.683 11.251 8.001 2 10 [*+******-*] 2
3 1 5 A N1 1 27 U H3 1.930 . 2.230 11.187 10.847 11.415 9.185 2 10 [*+******-*] 2
4 1 5 A N6 1 27 U O4 2.830 2.330 3.130 10.647 10.458 11.023 7.893 1 10 [+-********] 2
5 1 5 A Q6 1 27 U O4 1.820 . 2.120 9.535 9.320 9.907 7.787 1 10 [+******-**] 2
6 1 6 G N1 1 26 G N3 2.910 2.410 3.210 11.905 11.688 12.170 8.960 2 10 [*+*-******] 2
7 1 6 G H1 1 26 G N3 1.890 . 2.190 12.320 12.114 12.546 10.356 2 10 [*+*-******] 2
8 1 7 A N1 1 25 G N3 2.950 2.450 3.250 11.874 11.615 12.096 8.846 8 10 [***-***+**] 2
9 1 11 A N1 1 24 U N3 2.910 2.410 3.210 15.884 15.525 16.306 13.096 1 10 [+*****-***] 2
10 1 12 G N1 1 23 C N3 2.950 2.450 3.250 15.776 15.523 15.947 12.697 1 10 [+*****-***] 2
11 1 13 C N1 1 22 U N3 2.910 2.410 3.210 15.652 15.286 16.013 12.803 1 10 [+*******-*] 2
12 1 14 U N3 1 21 C N1 2.910 2.410 3.210 14.741 14.492 15.079 11.869 1 10 [+*******-*] 2
stop_
save_
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