NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
482342 |
1noq   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1noq
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 237
_Distance_constraint_stats_list.Viol_count 437
_Distance_constraint_stats_list.Viol_total 799.578
_Distance_constraint_stats_list.Viol_max 1.795
_Distance_constraint_stats_list.Viol_rms 0.2441
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0937
_Distance_constraint_stats_list.Viol_average_violations_only 0.3049
_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 DC 8.129 0.633 5 6 [**-*+*]
1 2 DC 18.571 1.679 3 6 [**+*-*]
1 3 DG 12.248 0.722 5 6 [***-+*]
1 4 DC 30.897 1.679 3 6 [**+-**]
1 5 DC 34.106 1.681 5 6 [***-+*]
1 6 DG 19.024 1.681 5 6 [***-+*]
2 1 DC 9.278 0.531 5 2 "[ +-]"
2 2 DC 23.487 1.795 3 6 [**+*-*]
2 3 DG 12.089 0.607 4 6 [***+-*]
2 4 DC 21.396 1.795 3 6 [**+-**]
2 5 DC 24.358 1.303 6 6 [****-+]
2 6 DG 15.829 1.303 6 6 [***-*+]
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 6 DG H1 2 1 DC H6 3.500 2.100 5.000 4.062 3.866 4.174 . 0 0 "[ . ]" 1
2 1 6 DG H1 2 1 DC H5 3.700 2.300 5.000 3.535 3.148 3.796 . 0 0 "[ . ]" 1
3 1 3 DG H1 2 6 DG H1 3.700 2.300 5.000 3.386 3.246 3.448 . 0 0 "[ . ]" 1
4 1 3 DG H1' 1 5 DC H42 3.000 2.200 3.700 3.032 2.942 3.275 . 0 0 "[ . ]" 1
5 1 3 DG Q2' 1 5 DC H42 3.700 2.300 4.500 2.271 2.165 2.390 0.135 3 0 "[ . ]" 1
6 1 1 DC H1' 1 4 DC Q4 3.700 2.300 5.000 4.418 4.269 4.913 . 0 0 "[ . ]" 1
7 1 1 DC Q2' 1 4 DC Q4 3.600 2.400 4.900 3.583 3.510 3.833 . 0 0 "[ . ]" 1
8 1 2 DC H1' 1 4 DC Q4 3.300 . 4.600 2.849 2.730 2.928 . 0 0 "[ . ]" 1
9 1 2 DC H5 1 4 DC Q4 3.500 2.100 4.800 6.396 6.333 6.479 1.679 3 6 [*-+***] 1
10 1 2 DC H5' 1 4 DC Q4 3.800 2.400 5.100 3.708 3.667 3.764 . 0 0 "[ . ]" 1
11 1 1 DC H5 1 2 DC H42 3.800 2.400 5.100 4.484 3.819 4.962 . 0 0 "[ . ]" 1
12 1 1 DC H6 2 6 DG H1 3.500 2.100 5.000 4.250 4.190 4.359 . 0 0 "[ . ]" 1
13 1 1 DC H5 2 6 DG H1 3.700 2.300 5.000 3.673 3.552 3.733 . 0 0 "[ . ]" 1
14 1 6 DG H1 2 3 DG H1 3.700 2.300 5.000 3.216 3.050 3.301 . 0 0 "[ . ]" 1
15 2 3 DG H1' 2 5 DC H42 3.000 2.200 3.700 3.467 3.159 3.674 . 0 0 "[ . ]" 1
16 2 3 DG Q2' 2 5 DC H42 3.700 2.300 4.500 2.519 2.325 2.698 . 0 0 "[ . ]" 1
17 2 1 DC H1' 2 4 DC Q4 3.700 2.300 5.000 4.688 4.548 4.925 . 0 0 "[ . ]" 1
18 2 1 DC Q2' 2 4 DC Q4 3.600 2.400 4.900 3.594 3.484 3.740 . 0 0 "[ . ]" 1
19 2 2 DC H1' 2 4 DC Q4 3.300 . 4.600 2.976 2.888 3.055 . 0 0 "[ . ]" 1
20 2 2 DC H5 2 4 DC Q4 3.500 2.100 4.800 6.471 6.377 6.595 1.795 3 6 [**+*-*] 1
21 2 2 DC H5' 2 4 DC Q4 3.800 2.400 5.100 3.873 3.714 3.986 . 0 0 "[ . ]" 1
22 2 1 DC H5 2 2 DC H41 3.800 2.400 5.100 3.505 2.906 4.462 . 0 0 "[ . ]" 1
23 1 3 DG H1 2 3 DG H1' 3.000 2.500 4.200 3.730 3.610 3.877 . 0 0 "[ . ]" 1
24 1 3 DG H1' 2 3 DG H1 3.000 2.500 4.200 3.819 3.765 3.863 . 0 0 "[ . ]" 1
25 1 1 DC Q2' 1 1 DC H6 2.600 2.390 2.610 2.226 2.191 2.258 0.199 3 0 "[ . ]" 1
26 1 1 DC H1' 1 1 DC H4' 3.000 2.990 3.825 3.380 3.330 3.414 . 0 0 "[ . ]" 1
27 1 1 DC H1' 1 1 DC H6 3.000 2.990 3.817 3.690 3.685 3.694 . 0 0 "[ . ]" 1
28 1 1 DC Q2' 1 1 DC H3' 2.400 2.343 2.697 2.236 2.225 2.243 0.118 6 0 "[ . ]" 1
29 1 1 DC Q2' 1 1 DC H5 4.100 4.090 4.813 4.380 4.362 4.394 . 0 0 "[ . ]" 1
30 1 1 DC H4' 1 1 DC H6 5.500 4.942 6.010 4.350 4.309 4.408 0.633 5 6 [**-*+*] 1
31 1 1 DC H3' 1 1 DC H6 4.300 3.761 4.546 3.987 3.882 4.048 . 0 0 "[ . ]" 1
32 1 1 DC Q2' 1 1 DC H4' . 3.090 3.957 3.535 3.533 3.537 . 0 0 "[ . ]" 1
33 1 1 DC H1' 1 1 DC H3' 3.100 3.090 3.933 3.870 3.851 3.907 . 0 0 "[ . ]" 1
34 1 2 DC Q2' 1 2 DC H6 2.300 2.089 2.309 2.002 1.989 2.013 0.100 5 0 "[ . ]" 1
35 1 2 DC Q2' 1 2 DC H5 . 3.290 4.171 4.196 4.170 4.227 0.056 6 0 "[ . ]" 1
36 1 2 DC H3' 1 2 DC H6 2.800 2.790 4.210 4.375 4.350 4.397 0.187 1 0 "[ . ]" 1
37 1 2 DC Q2' 1 2 DC H3' 2.300 2.027 2.872 2.204 2.196 2.210 . 0 0 "[ . ]" 1
38 1 2 DC H3' 1 2 DC H4' 2.500 2.442 3.170 2.844 2.833 2.866 . 0 0 "[ . ]" 1
39 1 2 DC H4' 1 2 DC H6 5.500 4.859 5.510 5.328 5.307 5.349 . 0 0 "[ . ]" 1
40 1 2 DC H1' 1 2 DC H6 3.300 2.988 3.615 3.514 3.494 3.535 . 0 0 "[ . ]" 1
41 1 2 DC H3' 1 2 DC H5 4.100 4.090 6.200 6.797 6.772 6.822 0.622 1 6 [+***-*] 1
42 1 2 DC Q2' 1 2 DC H4' 3.300 3.290 4.018 3.486 3.480 3.494 . 0 0 "[ . ]" 1
43 1 2 DC H1' 1 2 DC H4' 2.500 2.490 3.269 3.110 3.025 3.176 . 0 0 "[ . ]" 1
44 1 3 DG Q2' 1 3 DG H8 . 2.290 2.534 2.281 2.258 2.301 0.032 5 0 "[ . ]" 1
45 1 3 DG H1' 1 3 DG Q2' 2.300 2.291 2.478 2.369 2.350 2.386 . 0 0 "[ . ]" 1
46 1 3 DG H1' 1 3 DG H4' 3.200 2.911 3.766 2.773 2.649 2.872 0.262 3 0 "[ . ]" 1
47 1 3 DG H3' 1 3 DG H8 3.000 2.990 4.436 4.619 4.585 4.653 0.217 1 0 "[ . ]" 1
48 1 3 DG H1' 1 3 DG H3' 3.100 3.090 3.969 3.778 3.765 3.807 . 0 0 "[ . ]" 1
49 1 3 DG H1' 1 3 DG H8 2.900 2.890 3.895 3.840 3.830 3.848 . 0 0 "[ . ]" 1
50 1 3 DG Q2' 1 3 DG H3' 2.400 2.383 2.763 2.253 2.237 2.259 0.146 3 0 "[ . ]" 1
51 1 3 DG H3' 1 3 DG H4' 2.500 2.490 2.973 2.891 2.866 2.924 . 0 0 "[ . ]" 1
52 1 3 DG H4' 1 3 DG H8 5.500 4.418 5.510 5.192 5.167 5.214 . 0 0 "[ . ]" 1
53 1 3 DG Q2' 1 3 DG H4' 3.400 3.390 4.095 3.413 3.377 3.432 0.013 3 0 "[ . ]" 1
54 1 4 DC H1' 1 4 DC Q2' . 2.673 2.782 2.277 2.266 2.288 0.407 3 0 "[ . ]" 1
55 1 4 DC Q2' 1 4 DC H6 2.500 2.490 2.808 2.163 2.005 2.243 0.485 3 0 "[ . ]" 1
56 1 4 DC H3' 1 4 DC H6 3.400 3.390 4.702 4.102 4.070 4.148 . 0 0 "[ . ]" 1
57 1 4 DC H1' 1 4 DC H4' 2.800 2.616 3.159 3.520 3.493 3.544 0.385 3 0 "[ . ]" 1
58 1 4 DC H1' 1 4 DC H6 3.300 3.290 3.938 3.697 3.677 3.707 . 0 0 "[ . ]" 1
59 1 4 DC Q2' 1 4 DC H4' 3.000 2.990 3.999 3.551 3.544 3.558 . 0 0 "[ . ]" 1
60 1 4 DC Q2' 1 4 DC H3' 2.400 2.390 2.751 2.258 2.238 2.265 0.152 3 0 "[ . ]" 1
61 1 4 DC H1' 1 4 DC H3' 3.400 3.252 3.853 3.850 3.820 3.873 0.020 2 0 "[ . ]" 1
62 1 4 DC Q2' 1 4 DC H5 3.600 3.590 4.774 4.323 4.249 4.367 . 0 0 "[ . ]" 1
63 1 4 DC H4' 1 4 DC H6 4.200 4.190 5.046 4.426 4.319 4.611 . 0 0 "[ . ]" 1
64 1 4 DC H1' 1 4 DC H5 5.500 4.898 5.510 5.460 5.446 5.465 . 0 0 "[ . ]" 1
65 1 5 DC Q2' 1 5 DC H6 2.200 2.190 2.410 2.057 2.040 2.074 0.150 6 0 "[ . ]" 1
66 1 5 DC H1' 1 5 DC Q2' 2.700 2.319 2.766 2.321 2.308 2.331 0.011 6 0 "[ . ]" 1
67 1 5 DC H1' 1 5 DC H4' 3.000 2.962 3.501 3.167 3.130 3.242 . 0 0 "[ . ]" 1
68 1 5 DC H3' 1 5 DC H6 3.000 2.990 4.352 4.270 4.245 4.287 . 0 0 "[ . ]" 1
69 1 5 DC H1' 1 5 DC H6 3.300 3.215 3.861 3.690 3.676 3.697 . 0 0 "[ . ]" 1
70 1 5 DC Q2' 1 5 DC H3' 2.300 2.290 2.612 2.234 2.220 2.241 0.070 3 0 "[ . ]" 1
71 1 5 DC H3' 1 5 DC H4' 2.400 2.390 2.916 2.799 2.780 2.811 . 0 0 "[ . ]" 1
72 1 5 DC H1' 1 5 DC H3' 3.400 3.390 4.015 3.752 3.739 3.765 . 0 0 "[ . ]" 1
73 1 5 DC Q2' 1 5 DC H5 . 3.590 4.483 4.279 4.250 4.302 . 0 0 "[ . ]" 1
74 1 5 DC H3' 1 5 DC H5 5.500 5.490 6.686 6.757 6.735 6.773 0.087 2 0 "[ . ]" 1
75 1 5 DC H1' 1 5 DC H5 5.500 4.791 5.510 5.419 5.400 5.429 . 0 0 "[ . ]" 1
76 1 5 DC Q2' 1 5 DC H4' 3.100 3.090 3.886 3.505 3.496 3.517 . 0 0 "[ . ]" 1
77 1 6 DG H1' 1 6 DG H2'' 2.200 2.195 2.734 2.372 2.354 2.399 . 0 0 "[ . ]" 1
78 1 6 DG H2'' 1 6 DG H8 2.400 2.390 4.200 3.724 3.538 4.116 . 0 0 "[ . ]" 1
79 1 6 DG H2' 1 6 DG H8 2.100 2.090 3.022 2.348 2.220 2.749 . 0 0 "[ . ]" 1
80 1 6 DG H1' 1 6 DG H2' 2.500 2.490 3.252 3.038 3.032 3.046 . 0 0 "[ . ]" 1
81 1 6 DG H1' 1 6 DG H4' 3.000 2.936 3.713 3.301 3.190 3.429 . 0 0 "[ . ]" 1
82 1 6 DG H1' 1 6 DG H3' 3.300 3.290 4.060 3.815 3.783 3.848 . 0 0 "[ . ]" 1
83 1 6 DG H1' 1 6 DG H8 3.100 3.090 3.991 3.862 3.844 3.874 . 0 0 "[ . ]" 1
84 1 6 DG H2'' 1 6 DG H3' 2.400 2.390 2.900 2.703 2.673 2.731 . 0 0 "[ . ]" 1
85 1 6 DG H2' 1 6 DG H2'' 1.900 . 1.964 1.764 1.761 1.767 . 0 0 "[ . ]" 1
86 1 6 DG H2' 1 6 DG H3' 2.400 2.260 2.720 2.323 2.286 2.370 . 0 0 "[ . ]" 1
87 1 6 DG H3' 1 6 DG H4' 2.500 2.490 2.978 2.835 2.787 2.880 . 0 0 "[ . ]" 1
88 1 6 DG H2'' 1 6 DG H4' 3.100 3.090 4.300 4.079 4.019 4.154 . 0 0 "[ . ]" 1
89 1 6 DG H2' 1 6 DG H4' 3.300 3.290 4.143 3.914 3.861 3.948 . 0 0 "[ . ]" 1
90 2 1 DC Q2' 2 1 DC H6 2.600 2.339 2.809 2.251 2.171 2.336 0.168 4 0 "[ . ]" 1
91 2 1 DC H1' 2 1 DC Q2' 2.600 2.270 2.735 2.288 2.260 2.329 0.010 4 0 "[ . ]" 1
92 2 1 DC H1' 2 1 DC H4' 3.000 2.990 3.859 3.432 3.189 3.598 . 0 0 "[ . ]" 1
93 2 1 DC H1' 2 1 DC H6 3.000 2.794 4.020 3.688 3.665 3.709 . 0 0 "[ . ]" 1
94 2 1 DC Q2' 2 1 DC H3' 2.400 2.293 2.943 2.249 2.244 2.259 0.049 2 0 "[ . ]" 1
95 2 1 DC Q2' 2 1 DC H5 4.100 4.090 5.379 4.341 4.289 4.383 . 0 0 "[ . ]" 1
96 2 1 DC H4' 2 1 DC H6 5.500 4.683 5.810 4.305 4.181 4.430 0.502 6 1 "[ .+]" 1
97 2 1 DC H3' 2 1 DC H6 4.300 3.775 4.825 4.061 3.903 4.230 . 0 0 "[ . ]" 1
98 2 1 DC Q2' 2 1 DC H4' . 3.090 4.171 3.537 3.499 3.561 . 0 0 "[ . ]" 1
99 2 1 DC H1' 2 1 DC H3' 3.100 3.025 4.006 3.857 3.761 3.936 . 0 0 "[ . ]" 1
100 2 2 DC Q2' 2 2 DC H6 . 2.151 2.250 1.998 1.959 2.023 0.192 3 0 "[ . ]" 1
101 2 2 DC Q2' 2 2 DC H5 . 3.290 4.125 4.225 4.171 4.271 0.146 6 0 "[ . ]" 1
102 2 2 DC H3' 2 2 DC H6 2.800 2.790 4.224 4.353 4.266 4.419 0.195 4 0 "[ . ]" 1
103 2 2 DC Q2' 2 2 DC H3' 2.300 2.139 2.476 2.201 2.169 2.219 . 0 0 "[ . ]" 1
104 2 2 DC H3' 2 2 DC H4' 2.500 2.490 3.068 2.824 2.813 2.832 . 0 0 "[ . ]" 1
105 2 2 DC H4' 2 2 DC H6 5.500 4.748 5.510 5.293 5.244 5.345 . 0 0 "[ . ]" 1
106 2 2 DC H1' 2 2 DC H6 3.300 3.033 3.692 3.548 3.500 3.592 . 0 0 "[ . ]" 1
107 2 2 DC H3' 2 2 DC H5 4.100 4.090 6.200 6.772 6.625 6.847 0.647 4 5 "[** +*-]" 1
108 2 2 DC Q2' 2 2 DC H4' 3.300 3.290 4.007 3.500 3.491 3.512 . 0 0 "[ . ]" 1
109 2 2 DC H1' 2 2 DC H4' 2.500 2.490 3.369 3.212 3.144 3.322 . 0 0 "[ . ]" 1
110 2 3 DG Q2' 2 3 DG H8 . 2.272 2.645 2.313 2.288 2.342 . 0 0 "[ . ]" 1
111 2 3 DG H1' 2 3 DG H4' 3.200 2.955 3.837 2.780 2.644 2.875 0.311 4 0 "[ . ]" 1
112 2 3 DG H3' 2 3 DG H8 3.000 2.990 4.372 4.589 4.511 4.630 0.258 5 0 "[ . ]" 1
113 2 3 DG H1' 2 3 DG H3' 3.100 3.090 4.136 3.785 3.771 3.818 . 0 0 "[ . ]" 1
114 2 3 DG H1' 2 3 DG H8 2.900 2.890 3.911 3.855 3.838 3.878 . 0 0 "[ . ]" 1
115 2 3 DG Q2' 2 3 DG H3' 2.400 2.322 2.833 2.260 2.250 2.265 0.072 3 0 "[ . ]" 1
116 2 3 DG H3' 2 3 DG H4' 2.500 2.490 2.985 2.892 2.872 2.915 . 0 0 "[ . ]" 1
117 2 3 DG H4' 2 3 DG H8 5.500 4.332 5.510 5.122 5.014 5.188 . 0 0 "[ . ]" 1
118 2 3 DG Q2' 2 3 DG H4' 3.400 3.390 4.277 3.420 3.387 3.443 0.003 4 0 "[ . ]" 1
119 2 4 DC H1' 2 4 DC H2' 2.800 2.519 3.328 3.046 3.033 3.051 . 0 0 "[ . ]" 1
120 2 4 DC H2' 2 4 DC H6 2.500 2.177 3.065 2.064 2.029 2.107 0.148 4 0 "[ . ]" 1
121 2 4 DC H3' 2 4 DC H6 3.400 3.390 4.572 4.120 4.037 4.174 . 0 0 "[ . ]" 1
122 2 4 DC H1' 2 4 DC H4' 2.800 2.665 3.324 3.537 3.520 3.552 0.228 5 0 "[ . ]" 1
123 2 4 DC H1' 2 4 DC H6 3.300 3.290 3.926 3.698 3.689 3.703 . 0 0 "[ . ]" 1
124 2 4 DC H2' 2 4 DC H4' 3.000 2.990 4.101 3.831 3.811 3.863 . 0 0 "[ . ]" 1
125 2 4 DC H2'' 2 4 DC H3' 2.400 2.390 2.950 2.721 2.712 2.739 . 0 0 "[ . ]" 1
126 2 4 DC H2' 2 4 DC H3' 2.500 2.264 2.845 2.396 2.391 2.403 . 0 0 "[ . ]" 1
127 2 4 DC H2'' 2 4 DC H6 2.500 2.490 3.788 3.443 3.382 3.535 . 0 0 "[ . ]" 1
128 2 4 DC H1' 2 4 DC H2'' 2.400 2.216 2.953 2.353 2.330 2.365 . 0 0 "[ . ]" 1
129 2 4 DC H1' 2 4 DC H3' 3.400 3.290 3.958 3.832 3.810 3.866 . 0 0 "[ . ]" 1
130 2 4 DC H2'' 2 4 DC H5 3.600 3.590 5.400 5.513 5.470 5.605 0.205 5 0 "[ . ]" 1
131 2 4 DC H2' 2 4 DC H5 3.400 3.390 4.849 4.413 4.408 4.418 . 0 0 "[ . ]" 1
132 2 4 DC H4' 2 4 DC H6 4.200 4.096 4.898 4.579 4.432 4.642 . 0 0 "[ . ]" 1
133 2 4 DC H1' 2 4 DC H5 5.500 4.907 5.510 5.448 5.441 5.456 . 0 0 "[ . ]" 1
134 2 5 DC Q2' 2 5 DC H6 2.200 2.190 2.651 2.166 2.124 2.223 0.066 4 0 "[ . ]" 1
135 2 5 DC H1' 2 5 DC Q2' 2.700 2.290 3.032 2.309 2.298 2.316 . 0 0 "[ . ]" 1
136 2 5 DC H1' 2 5 DC H4' 3.000 2.932 3.490 3.208 3.161 3.263 . 0 0 "[ . ]" 1
137 2 5 DC H3' 2 5 DC H6 3.000 2.990 4.398 4.340 4.297 4.369 . 0 0 "[ . ]" 1
138 2 5 DC H1' 2 5 DC H6 3.300 3.250 3.877 3.695 3.686 3.702 . 0 0 "[ . ]" 1
139 2 5 DC Q2' 2 5 DC H3' 2.300 2.290 2.784 2.258 2.250 2.271 0.040 4 0 "[ . ]" 1
140 2 5 DC H3' 2 5 DC H4' 2.400 2.390 2.926 2.785 2.773 2.797 . 0 0 "[ . ]" 1
141 2 5 DC H1' 2 5 DC H3' 3.400 3.364 4.002 3.735 3.724 3.756 . 0 0 "[ . ]" 1
142 2 5 DC Q2' 2 5 DC H5 . 3.590 4.700 4.335 4.300 4.362 . 0 0 "[ . ]" 1
143 2 5 DC H3' 2 5 DC H5 5.500 5.490 6.751 6.828 6.783 6.867 0.116 5 0 "[ . ]" 1
144 2 5 DC H1' 2 5 DC H5 5.500 4.813 5.510 5.435 5.423 5.440 . 0 0 "[ . ]" 1
145 2 5 DC Q2' 2 5 DC H4' 3.100 3.090 4.090 3.509 3.501 3.521 . 0 0 "[ . ]" 1
146 2 6 DG H1' 2 6 DG H2'' 2.200 2.164 2.719 2.364 2.308 2.394 . 0 0 "[ . ]" 1
147 2 6 DG H2'' 2 6 DG H8 2.400 2.390 4.200 3.583 3.474 3.759 . 0 0 "[ . ]" 1
148 2 6 DG H2' 2 6 DG H8 2.100 2.090 3.017 2.183 2.146 2.272 . 0 0 "[ . ]" 1
149 2 6 DG H1' 2 6 DG H2' 2.500 2.490 3.241 3.041 3.016 3.049 . 0 0 "[ . ]" 1
150 2 6 DG H1' 2 6 DG H4' 3.000 2.561 3.720 2.969 2.747 3.273 . 0 0 "[ . ]" 1
151 2 6 DG H1' 2 6 DG H3' 3.300 3.271 4.218 3.845 3.779 3.884 . 0 0 "[ . ]" 1
152 2 6 DG H1' 2 6 DG H8 3.100 3.090 3.975 3.848 3.835 3.854 . 0 0 "[ . ]" 1
153 2 6 DG H2'' 2 6 DG H3' 2.400 2.390 3.034 2.792 2.689 2.889 . 0 0 "[ . ]" 1
154 2 6 DG H2' 2 6 DG H2'' 1.900 . 1.962 1.756 1.749 1.762 . 0 0 "[ . ]" 1
155 2 6 DG H2' 2 6 DG H3' 2.400 2.139 2.780 2.268 2.231 2.338 . 0 0 "[ . ]" 1
156 2 6 DG H3' 2 6 DG H4' 2.500 2.446 3.150 2.947 2.821 3.022 . 0 0 "[ . ]" 1
157 2 6 DG H2'' 2 6 DG H4' 3.100 3.090 4.120 3.827 3.579 4.101 . 0 0 "[ . ]" 1
158 2 6 DG H2' 2 6 DG H4' 3.300 3.187 4.287 3.942 3.879 3.973 . 0 0 "[ . ]" 1
159 1 1 DC H3' 1 2 DC H6 4.000 3.480 4.290 4.214 4.099 4.311 0.021 6 0 "[ . ]" 1
160 1 1 DC Q2' 1 2 DC H6 3.700 3.600 4.210 3.506 3.441 3.594 0.159 4 0 "[ . ]" 1
161 1 1 DC Q2' 1 2 DC H5 3.700 3.571 4.180 3.791 3.667 3.898 . 0 0 "[ . ]" 1
162 1 1 DC H1' 1 2 DC Q2' 5.000 4.990 5.800 5.818 5.716 5.954 0.154 6 0 "[ . ]" 1
163 1 1 DC H1' 1 2 DC H4' 5.500 4.159 6.010 5.343 5.199 5.617 . 0 0 "[ . ]" 1
164 1 1 DC H3' 1 2 DC H5 4.300 3.771 4.868 4.640 4.398 4.834 . 0 0 "[ . ]" 1
165 1 1 DC H4' 1 2 DC H5 5.500 4.990 6.700 6.956 6.740 7.100 0.400 6 0 "[ . ]" 1
166 1 1 DC H3' 1 2 DC Q2' 4.000 3.990 5.225 4.203 4.117 4.293 . 0 0 "[ . ]" 1
167 1 1 DC Q2' 1 2 DC H4' 3.900 3.890 4.107 3.806 3.757 3.899 0.133 6 0 "[ . ]" 1
168 1 2 DC H5 1 3 DG H8 4.200 4.190 5.347 5.043 4.882 5.152 . 0 0 "[ . ]" 1
169 1 2 DC H1' 1 3 DG H8 4.000 3.741 4.308 4.288 3.960 4.705 0.397 3 0 "[ . ]" 1
170 1 2 DC H1' 1 3 DG H1' 4.100 3.954 4.776 4.683 4.630 4.817 0.041 3 0 "[ . ]" 1
171 1 2 DC Q2' 1 3 DG H8 3.700 3.690 4.116 3.829 3.545 4.203 0.145 4 0 "[ . ]" 1
172 1 2 DC H1' 1 3 DG Q2' 3.400 3.390 5.131 4.545 4.407 4.740 . 0 0 "[ . ]" 1
173 1 2 DC Q2' 1 3 DG H4' 5.500 4.175 5.510 5.169 5.101 5.243 . 0 0 "[ . ]" 1
174 1 3 DG H4' 1 4 DC H6 2.700 2.045 2.766 2.052 1.992 2.091 0.053 3 0 "[ . ]" 1
175 1 3 DG H1' 1 4 DC H6 3.100 2.709 3.264 3.353 3.277 3.454 0.190 3 0 "[ . ]" 1
176 1 3 DG Q2' 1 4 DC H6 . 4.290 4.970 4.791 4.733 4.836 . 0 0 "[ . ]" 1
177 1 3 DG Q2' 1 4 DC H5 . 4.955 5.434 4.926 4.845 4.997 0.110 4 0 "[ . ]" 1
178 1 3 DG H3' 1 4 DC H6 5.100 4.281 5.110 4.877 4.855 4.931 . 0 0 "[ . ]" 1
179 1 3 DG H8 1 4 DC H5 4.100 4.090 5.155 5.475 5.264 5.740 0.585 3 1 "[ + . ]" 1
180 1 3 DG H4' 1 4 DC H5 3.600 3.355 3.997 3.052 2.879 3.118 0.476 3 0 "[ . ]" 1
181 1 3 DG H3' 1 4 DC H5 4.700 4.690 5.889 5.538 5.441 5.601 . 0 0 "[ . ]" 1
182 1 3 DG H1' 1 4 DC H5 3.100 3.090 3.898 3.754 3.687 3.798 . 0 0 "[ . ]" 1
183 1 3 DG H3' 1 5 DC H6 4.600 4.590 6.521 7.155 7.090 7.243 0.722 5 6 [***-+*] 1
184 1 4 DC H3' 1 5 DC H6 3.300 2.514 3.310 2.317 2.248 2.377 0.266 2 0 "[ . ]" 1
185 1 4 DC H3' 1 5 DC H5 3.700 3.249 3.782 3.165 2.984 3.296 0.265 3 0 "[ . ]" 1
186 1 4 DC Q2' 1 5 DC H5 3.500 3.490 3.788 3.851 3.534 3.968 0.180 4 0 "[ . ]" 1
187 1 4 DC H1' 1 5 DC Q2' 3.700 3.690 6.000 6.405 6.189 6.534 0.534 5 2 "[ -+ ]" 1
188 1 4 DC H6 1 5 DC H5 3.700 3.690 4.888 4.789 4.574 4.868 . 0 0 "[ . ]" 1
189 1 4 DC H1' 1 5 DC H5 3.700 3.690 5.900 6.521 6.301 6.634 0.734 4 5 "[** +*-]" 1
190 1 4 DC H4' 1 5 DC H5 3.500 3.490 5.400 4.875 4.794 4.957 . 0 0 "[ . ]" 1
191 1 4 DC Q2' 1 5 DC H6 3.700 3.417 3.991 3.267 2.987 3.388 0.430 3 0 "[ . ]" 1
192 1 5 DC Q2' 1 6 DG H8 3.500 3.390 3.910 2.356 2.247 2.534 1.143 5 6 [***-+*] 1
193 1 5 DC H1' 1 6 DG H8 3.700 3.566 4.440 3.786 3.207 4.137 0.359 6 0 "[ . ]" 1
194 1 5 DC H1' 1 6 DG H4' 3.700 3.599 4.091 5.436 4.982 5.772 1.681 5 6 [**-*+*] 1
195 1 5 DC H1' 1 6 DG H1' 3.700 3.580 4.298 5.029 4.514 5.330 1.032 2 4 "[-+ ** ]" 1
196 1 5 DC Q2' 1 6 DG H4' 3.700 3.690 5.500 5.032 4.823 5.340 . 0 0 "[ . ]" 1
197 2 1 DC H3' 2 2 DC H6 4.000 2.865 4.201 3.610 3.321 3.875 . 0 0 "[ . ]" 1
198 2 1 DC Q2' 2 2 DC H6 3.700 3.600 4.149 3.355 3.239 3.565 0.361 2 0 "[ . ]" 1
199 2 1 DC Q2' 2 2 DC H5 3.700 3.600 4.136 3.569 3.434 3.751 0.166 2 0 "[ . ]" 1
200 2 1 DC H1' 2 2 DC Q2' 5.000 4.990 5.500 5.864 5.738 6.031 0.531 5 1 "[ + ]" 1
201 2 1 DC H1' 2 2 DC H4' 5.500 4.059 6.010 5.424 5.148 5.625 . 0 0 "[ . ]" 1
202 2 1 DC H3' 2 2 DC H5 4.300 3.785 4.864 3.886 3.590 4.376 0.195 3 0 "[ . ]" 1
203 2 1 DC H4' 2 2 DC H5 5.500 4.318 6.000 6.064 5.833 6.448 0.448 4 0 "[ . ]" 1
204 2 1 DC Q2' 2 2 DC H3' 4.300 4.125 4.621 4.515 4.471 4.614 . 0 0 "[ . ]" 1
205 2 1 DC H3' 2 2 DC Q2' 4.000 3.990 5.156 4.014 3.879 4.328 0.111 4 0 "[ . ]" 1
206 2 1 DC Q2' 2 2 DC H4' 3.900 3.890 4.682 3.740 3.604 3.837 0.286 3 0 "[ . ]" 1
207 2 2 DC H5 2 3 DG H8 4.200 4.190 5.413 5.205 4.852 5.454 0.041 6 0 "[ . ]" 1
208 2 2 DC H1' 2 3 DG H8 4.000 3.602 4.142 4.041 3.589 4.444 0.302 4 0 "[ . ]" 1
209 2 2 DC H1' 2 3 DG H1' 4.100 3.968 4.623 4.631 4.537 4.720 0.097 5 0 "[ . ]" 1
210 2 2 DC Q2' 2 3 DG H8 3.700 3.690 4.210 3.645 3.220 4.089 0.470 6 0 "[ . ]" 1
211 2 2 DC H1' 2 3 DG Q2' 3.400 3.390 5.400 4.511 4.470 4.569 . 0 0 "[ . ]" 1
212 2 2 DC Q2' 2 3 DG H4' 5.500 4.067 5.510 5.137 5.090 5.175 . 0 0 "[ . ]" 1
213 2 3 DG H4' 2 4 DC H6 2.700 2.122 2.783 2.059 2.028 2.095 0.094 4 0 "[ . ]" 1
214 2 3 DG H1' 2 4 DC H6 3.100 2.896 3.495 3.249 3.117 3.372 . 0 0 "[ . ]" 1
215 2 3 DG Q2' 2 4 DC H6 . 4.290 5.177 4.719 4.621 4.814 . 0 0 "[ . ]" 1
216 2 3 DG Q2' 2 4 DC H5 . 4.881 5.563 4.920 4.852 5.004 0.029 3 0 "[ . ]" 1
217 2 3 DG H3' 2 4 DC H6 5.100 4.216 5.110 4.845 4.809 4.886 . 0 0 "[ . ]" 1
218 2 3 DG H8 2 4 DC H5 4.100 4.090 5.066 5.390 5.096 5.671 0.605 4 1 "[ +. ]" 1
219 2 3 DG H4' 2 4 DC H5 3.600 3.369 4.005 3.024 2.955 3.142 0.414 4 0 "[ . ]" 1
220 2 3 DG H3' 2 4 DC H5 4.700 4.690 5.894 5.543 5.498 5.603 . 0 0 "[ . ]" 1
221 2 3 DG H1' 2 4 DC H5 3.100 3.090 3.916 3.641 3.546 3.736 . 0 0 "[ . ]" 1
222 2 3 DG H3' 2 5 DC H6 4.600 4.590 6.600 7.165 7.133 7.207 0.607 4 6 [***+-*] 1
223 2 4 DC H3' 2 5 DC H6 3.300 2.500 3.310 2.207 2.143 2.281 0.357 3 0 "[ . ]" 1
224 2 4 DC H3' 2 5 DC H5 3.700 3.245 3.768 2.902 2.749 3.133 0.496 3 0 "[ . ]" 1
225 2 4 DC H2'' 2 5 DC H5 3.500 3.490 5.000 4.837 4.581 5.159 0.159 5 0 "[ . ]" 1
226 2 4 DC H2' 2 5 DC H5 3.500 3.316 4.357 3.668 3.401 3.946 . 0 0 "[ . ]" 1
227 2 4 DC H1' 2 5 DC Q2' 3.700 3.690 6.474 6.162 5.996 6.359 . 0 0 "[ . ]" 1
228 2 4 DC H6 2 5 DC H5 3.700 3.690 5.079 4.690 4.497 4.834 . 0 0 "[ . ]" 1
229 2 4 DC H1' 2 5 DC H5 3.700 3.690 6.374 6.275 6.042 6.533 0.159 5 0 "[ . ]" 1
230 2 4 DC H4' 2 5 DC H5 3.500 3.490 5.400 4.782 4.645 4.908 . 0 0 "[ . ]" 1
231 2 4 DC H2' 2 5 DC H6 3.700 2.936 4.043 3.092 2.870 3.325 0.066 2 0 "[ . ]" 1
232 2 4 DC H2'' 2 5 DC H6 3.700 3.148 4.481 3.341 3.041 3.721 0.107 2 0 "[ . ]" 1
233 2 5 DC Q2' 2 6 DG H8 3.500 3.390 3.940 2.554 2.233 2.920 1.157 6 5 "[* -**+]" 1
234 2 5 DC H1' 2 6 DG H8 3.700 3.690 4.876 4.233 3.917 4.574 . 0 0 "[ . ]" 1
235 2 5 DC H1' 2 6 DG H4' 3.700 3.690 4.562 5.682 5.550 5.865 1.303 6 6 [*-***+] 1
236 2 5 DC H1' 2 6 DG H1' 3.700 3.625 4.863 5.545 5.347 5.785 0.922 6 5 [***-.+] 1
237 2 5 DC Q2' 2 6 DG H4' 3.700 3.690 5.500 4.519 4.156 4.808 . 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 2
_Distance_constraint_stats_list.Viol_count 12
_Distance_constraint_stats_list.Viol_total 9.878
_Distance_constraint_stats_list.Viol_max 0.261
_Distance_constraint_stats_list.Viol_rms 0.0566
_Distance_constraint_stats_list.Viol_average_all_restraints 0.1372
_Distance_constraint_stats_list.Viol_average_violations_only 0.1372
_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 2 DC 0.615 0.150 3 0 "[ . ]"
1 4 DC 0.615 0.150 3 0 "[ . ]"
2 2 DC 1.031 0.261 3 0 "[ . ]"
2 4 DC 1.031 0.261 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 2 2 DC O2 2 4 DC Q4 1.900 . 1.950 2.122 2.079 2.211 0.261 3 0 "[ . ]" 2
2 1 2 DC O2 1 4 DC Q4 1.900 . 1.950 2.052 2.011 2.100 0.150 3 0 "[ . ]" 2
stop_
save_
Contact the webmaster for help, if required. Friday, June 28, 2024 7:05:38 AM GMT (wattos1)