NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
389737 |
1nxr   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1nxr
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 180
_Distance_constraint_stats_list.Viol_count 941
_Distance_constraint_stats_list.Viol_total 5772.392
_Distance_constraint_stats_list.Viol_max 1.467
_Distance_constraint_stats_list.Viol_rms 0.2320
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0990
_Distance_constraint_stats_list.Viol_average_violations_only 0.3408
_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 21.129 0.845 8 18 [*******+******-***]
1 2 DA 59.978 0.985 8 18 [*******+**-*******]
1 3 DG 76.389 1.192 10 18 [*********+-*******]
1 4 DT 13.176 0.319 5 0 "[ . 1 . ]"
1 5 DC 3.251 0.241 5 0 "[ . 1 . ]"
1 6 DC 20.024 0.562 12 11 "[ . *-**+******]"
1 7 DT 29.110 0.606 17 12 "[ . **-*******+*]"
1 8 DC 20.033 0.606 17 12 "[ . -*********+*]"
2 1 G 18.527 0.788 7 18 [******+****-******]
2 2 A 48.679 1.141 18 18 [***********-*****+]
2 3 G 25.488 1.141 18 18 [******-**********+]
2 4 G 1.826 0.149 11 0 "[ . 1 . ]"
2 5 A 11.170 0.654 11 18 [**********+***-***]
2 6 C 47.141 1.467 6 18 [*****+************]
2 7 U 50.028 1.467 6 18 [*****+***********-]
2 8 G 6.471 0.300 2 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 2 2 A H1' 2 2 A H8 . 3.500 4.500 3.676 3.665 3.684 . 0 0 "[ . 1 . ]" 1
2 2 1 G H1' 2 2 A H8 . 4.819 5.730 4.060 4.031 4.087 0.788 7 18 [******+****-******] 1
3 1 1 DC H1' 1 2 DA H8 . 2.940 3.955 4.788 4.780 4.800 0.845 8 18 [*******+******-***] 1
4 1 2 DA H1' 1 2 DA H8 . 2.765 3.611 3.848 3.846 3.852 0.241 4 0 "[ . 1 . ]" 1
5 1 2 DA H2 1 3 DG H1' . 2.800 3.400 3.989 3.893 4.008 0.608 15 17 [****.*****-***+***] 1
6 2 6 C H1' 2 7 U H6 . 3.000 3.800 5.246 5.225 5.267 1.467 6 18 [*****+***********-] 1
7 2 7 U H1' 2 7 U H6 . 2.704 3.422 3.690 3.683 3.700 0.278 9 0 "[ . 1 . ]" 1
8 1 2 DA H2 2 8 G H1' . 3.206 3.900 3.593 3.418 3.733 . 0 0 "[ . 1 . ]" 1
9 1 6 DC H1' 1 6 DC H6 . 2.550 3.240 3.550 3.546 3.554 0.314 12 0 "[ . 1 . ]" 1
10 2 6 C H1' 2 6 C H6 . 2.683 3.405 3.442 3.436 3.449 0.044 9 0 "[ . 1 . ]" 1
11 1 8 DC H1' 2 2 A H2 . 3.285 4.155 3.671 3.196 3.914 0.089 9 0 "[ . 1 . ]" 1
12 2 2 A H2 2 3 G H1' . 3.000 4.000 3.222 3.134 3.399 . 0 0 "[ . 1 . ]" 1
13 2 2 A H1' 2 2 A H2 . 4.610 6.136 4.668 4.638 4.704 . 0 0 "[ . 1 . ]" 1
14 2 2 A H1' 2 3 G H8 . 3.843 4.573 4.524 4.515 4.533 . 0 0 "[ . 1 . ]" 1
15 1 3 DG H1' 1 3 DG H8 . 3.006 3.501 3.809 3.800 3.816 0.315 9 0 "[ . 1 . ]" 1
16 1 2 DA H1' 1 3 DG H8 . 3.800 4.330 4.091 4.061 4.145 . 0 0 "[ . 1 . ]" 1
17 1 2 DA H3' 1 2 DA H8 . 2.900 3.200 4.148 4.090 4.185 0.985 8 18 [*******+*-********] 1
18 1 7 DT Q5' 1 7 DT H6 . 3.410 3.553 3.859 3.828 3.878 0.325 7 0 "[ . 1 . ]" 1
19 1 6 DC H3' 1 6 DC H6 . 2.900 3.300 2.891 2.884 2.899 0.016 17 0 "[ . 1 . ]" 1
20 1 3 DG H3' 1 3 DG H8 . 2.500 2.800 3.984 3.980 3.992 1.192 10 18 [*********+***-****] 1
21 2 2 A H3' 2 2 A H8 . 3.200 4.200 2.914 2.870 2.994 0.330 18 0 "[ . 1 . ]" 1
22 2 1 G H3' 2 2 A H8 . 3.770 4.794 4.386 4.301 4.502 . 0 0 "[ . 1 . ]" 1
23 2 2 A H4' 2 2 A H8 . 3.784 4.747 4.385 4.331 4.471 . 0 0 "[ . 1 . ]" 1
24 2 7 U H3' 2 7 U H6 . 2.847 3.418 2.793 2.750 2.808 0.097 4 0 "[ . 1 . ]" 1
25 2 6 C H3' 2 7 U H6 . 3.690 4.047 3.496 3.411 3.611 0.279 9 0 "[ . 1 . ]" 1
26 2 6 C H3' 2 6 C H6 . 2.125 2.793 2.796 2.787 2.815 0.022 10 0 "[ . 1 . ]" 1
27 2 6 C H4' 2 6 C H6 . 3.079 4.239 4.126 4.113 4.139 . 0 0 "[ . 1 . ]" 1
28 2 2 A H3' 2 3 G H8 . 4.531 5.357 3.482 3.390 3.627 1.141 18 18 [******-**********+] 1
29 2 3 G H3' 2 3 G H8 . 3.059 3.920 2.854 2.835 2.878 0.224 12 0 "[ . 1 . ]" 1
30 1 3 DG Q5' 1 3 DG H8 . 3.575 4.078 4.567 4.556 4.577 0.499 6 0 "[ . 1 . ]" 1
31 2 8 G H1' 2 8 G H3' . 4.104 4.888 3.806 3.804 3.810 0.300 2 0 "[ . 1 . ]" 1
32 2 8 G H1' 2 8 G H4' . 3.122 3.731 3.061 3.057 3.065 0.065 18 0 "[ . 1 . ]" 1
33 2 2 A H1' 2 2 A H3' . 4.163 4.936 3.703 3.696 3.708 0.467 2 0 "[ . 1 . ]" 1
34 2 2 A H1' 2 2 A H4' . 3.047 3.643 3.283 3.173 3.342 . 0 0 "[ . 1 . ]" 1
35 2 7 U H1' 2 7 U H3' . 2.768 3.294 3.675 3.670 3.680 0.386 5 0 "[ . 1 . ]" 1
36 2 7 U H1' 2 7 U H4' . 2.276 2.871 3.301 3.283 3.333 0.462 5 0 "[ . 1 . ]" 1
37 2 4 G H1' 2 4 G H4' . 2.665 3.184 3.285 3.242 3.333 0.149 11 0 "[ . 1 . ]" 1
38 2 3 G H1' 2 3 G H3' . 2.868 3.626 3.760 3.744 3.772 0.146 14 0 "[ . 1 . ]" 1
39 2 5 A H1' 2 5 A H4' . . 2.486 3.107 3.087 3.140 0.654 11 18 [**********+***-***] 1
40 1 8 DC H1' 1 8 DC H3' . 2.903 3.645 3.975 3.963 3.983 0.338 6 0 "[ . 1 . ]" 1
41 1 8 DC H1' 1 8 DC H4' . 3.100 3.739 3.032 2.998 3.078 0.102 6 0 "[ . 1 . ]" 1
42 2 1 G H1' 2 1 G H3' . 3.000 3.805 3.855 3.828 3.866 0.061 8 0 "[ . 1 . ]" 1
43 2 6 C H1' 2 6 C H3' . 2.814 3.565 3.875 3.871 3.881 0.316 11 0 "[ . 1 . ]" 1
44 2 6 C H1' 2 6 C H4' . . 2.555 3.176 3.154 3.198 0.643 7 18 [*****-+***********] 1
45 1 4 DT H1' 1 4 DT H4' . 3.100 3.407 2.796 2.781 2.809 0.319 5 0 "[ . 1 . ]" 1
46 1 6 DC H1' 1 6 DC H4' . 2.683 3.196 2.583 2.571 2.593 0.112 2 0 "[ . 1 . ]" 1
47 2 1 G H1' 2 1 G H4' . 2.800 3.347 2.646 2.576 2.688 0.224 15 0 "[ . 1 . ]" 1
48 1 3 DG H1' 1 3 DG H4' . 3.396 4.337 2.579 2.566 2.589 0.830 3 18 [**+*****-*********] 1
49 2 2 A H8 2 3 G H8 . 4.800 6.000 4.772 4.755 4.787 0.045 10 0 "[ . 1 . ]" 1
50 2 6 C H6 2 7 U H6 . 4.800 6.000 4.892 4.800 5.036 . 9 0 "[ . 1 . ]" 1
51 1 2 DA H8 1 3 DG H8 . 4.800 6.000 4.759 4.751 4.771 0.049 1 0 "[ . 1 . ]" 1
52 1 6 DC H6 1 7 DT H6 . 4.800 6.000 4.623 4.610 4.632 0.190 1 0 "[ . 1 . ]" 1
53 1 1 DC H4' 1 1 DC H5' . 2.280 2.700 2.462 2.412 2.926 0.226 11 0 "[ . 1 . ]" 1
54 1 1 DC H4' 1 1 DC H5'' . 2.280 2.700 2.715 2.388 2.927 0.227 6 0 "[ . 1 . ]" 1
55 1 2 DA H4' 1 2 DA H5' . 2.280 2.700 2.423 2.409 2.434 . 0 0 "[ . 1 . ]" 1
56 1 2 DA H4' 1 2 DA H5'' . 2.280 2.700 2.440 2.429 2.456 . 0 0 "[ . 1 . ]" 1
57 1 3 DG H4' 1 3 DG Q5' . 2.280 2.700 2.180 2.178 2.181 0.102 2 0 "[ . 1 . ]" 1
58 1 4 DT H4' 1 4 DT H5' . 2.280 2.700 2.360 2.348 2.368 . 0 0 "[ . 1 . ]" 1
59 1 4 DT H4' 1 4 DT H5'' . 2.280 2.700 2.475 2.466 2.491 . 0 0 "[ . 1 . ]" 1
60 1 5 DC H4' 1 5 DC H5' . 2.080 2.900 2.395 2.376 2.405 . 0 0 "[ . 1 . ]" 1
61 1 5 DC H4' 1 5 DC H5'' . 2.080 2.900 2.524 2.511 2.548 . 0 0 "[ . 1 . ]" 1
62 1 6 DC H4' 1 6 DC H5' . 2.080 2.900 2.486 2.472 2.498 . 0 0 "[ . 1 . ]" 1
63 1 6 DC H4' 1 6 DC H5'' . 2.080 2.900 2.461 2.450 2.473 . 0 0 "[ . 1 . ]" 1
64 1 7 DT H4' 1 7 DT Q5' . 2.280 2.700 2.204 2.201 2.207 0.079 2 0 "[ . 1 . ]" 1
65 1 8 DC H4' 1 8 DC Q5' . 2.280 2.700 2.149 2.139 2.156 0.141 6 0 "[ . 1 . ]" 1
66 2 1 G H4' 2 1 G H5' . 2.280 2.700 2.485 2.427 2.939 0.239 15 0 "[ . 1 . ]" 1
67 2 1 G H4' 2 1 G H5'' . 2.280 2.700 2.615 2.434 2.937 0.237 14 0 "[ . 1 . ]" 1
68 2 2 A H4' 2 2 A H5' . 2.280 2.700 2.469 2.440 2.514 . 0 0 "[ . 1 . ]" 1
69 2 2 A H4' 2 2 A H5'' . 2.280 2.700 2.376 2.342 2.405 . 0 0 "[ . 1 . ]" 1
70 2 3 G H4' 2 3 G H5' . 2.280 2.700 2.398 2.382 2.416 . 0 0 "[ . 1 . ]" 1
71 2 3 G H4' 2 3 G H5'' . 2.280 2.700 2.454 2.428 2.481 . 0 0 "[ . 1 . ]" 1
72 2 4 G H4' 2 4 G H5' . 2.280 2.700 2.362 2.346 2.378 . 0 0 "[ . 1 . ]" 1
73 2 4 G H4' 2 4 G H5'' . 2.280 2.700 2.628 2.613 2.645 . 0 0 "[ . 1 . ]" 1
74 2 5 A H4' 2 5 A H5' . 2.280 2.700 2.376 2.367 2.382 . 0 0 "[ . 1 . ]" 1
75 2 5 A H4' 2 5 A H5'' . 2.280 2.700 2.632 2.622 2.643 . 0 0 "[ . 1 . ]" 1
76 2 6 C H4' 2 6 C H5' . 2.280 2.700 2.392 2.387 2.399 . 0 0 "[ . 1 . ]" 1
77 2 6 C H4' 2 6 C H5'' . 2.280 2.700 2.579 2.570 2.594 . 0 0 "[ . 1 . ]" 1
78 2 7 U H4' 2 7 U H5' . 2.280 2.700 2.303 2.284 2.321 . 0 0 "[ . 1 . ]" 1
79 2 7 U H4' 2 7 U H5'' . 2.280 2.700 2.552 2.528 2.581 . 0 0 "[ . 1 . ]" 1
80 2 8 G H4' 2 8 G H5' . 2.280 2.700 2.442 2.431 2.453 . 0 0 "[ . 1 . ]" 1
81 2 8 G H4' 2 8 G H5'' . 2.280 2.700 2.508 2.497 2.517 . 0 0 "[ . 1 . ]" 1
82 1 1 DC H1' 1 2 DA H1' . 4.600 8.000 6.305 6.151 6.384 . 0 0 "[ . 1 . ]" 1
83 1 2 DA H1' 1 3 DG H1' . 4.600 8.000 4.985 4.841 5.074 . 0 0 "[ . 1 . ]" 1
84 1 3 DG H1' 1 4 DT H1' . 4.600 8.000 5.708 5.596 5.776 . 0 0 "[ . 1 . ]" 1
85 1 4 DT H1' 1 5 DC H1' . 4.600 8.000 5.026 4.968 5.090 . 0 0 "[ . 1 . ]" 1
86 1 5 DC H1' 1 6 DC H1' . 4.600 8.000 6.238 6.144 6.319 . 0 0 "[ . 1 . ]" 1
87 1 6 DC H1' 1 7 DT H1' . 4.600 8.000 5.191 5.127 5.254 . 0 0 "[ . 1 . ]" 1
88 1 7 DT H1' 1 8 DC H1' . 4.600 8.000 5.946 5.835 6.204 . 0 0 "[ . 1 . ]" 1
89 2 1 G H1' 2 2 A H1' . 4.600 8.000 6.046 5.792 6.413 . 0 0 "[ . 1 . ]" 1
90 2 2 A H1' 2 3 G H1' . 4.600 8.000 5.396 5.290 5.525 . 0 0 "[ . 1 . ]" 1
91 2 3 G H1' 2 4 G H1' . 4.600 8.000 5.877 5.722 6.048 . 0 0 "[ . 1 . ]" 1
92 2 4 G H1' 2 5 A H1' . 4.600 8.000 5.658 5.489 5.892 . 0 0 "[ . 1 . ]" 1
93 2 5 A H1' 2 6 C H1' . 4.600 8.000 5.279 5.236 5.313 . 0 0 "[ . 1 . ]" 1
94 2 6 C H1' 2 7 U H1' . 4.600 8.000 5.474 5.343 5.538 . 0 0 "[ . 1 . ]" 1
95 2 7 U H1' 2 8 G H1' . 4.600 8.000 5.787 5.729 5.896 . 0 0 "[ . 1 . ]" 1
96 1 1 DC H3' 1 2 DA H3' . 4.600 8.000 6.378 6.301 6.446 . 0 0 "[ . 1 . ]" 1
97 1 2 DA H3' 1 3 DG H3' . 4.600 8.000 6.442 6.398 6.487 . 0 0 "[ . 1 . ]" 1
98 1 3 DG H3' 1 4 DT H3' . 4.600 8.000 6.111 6.054 6.160 . 0 0 "[ . 1 . ]" 1
99 1 4 DT H3' 1 5 DC H3' . 4.600 8.000 6.086 6.060 6.131 . 0 0 "[ . 1 . ]" 1
100 1 5 DC H3' 1 6 DC H3' . 4.600 8.000 5.365 5.306 5.411 . 0 0 "[ . 1 . ]" 1
101 1 6 DC H3' 1 7 DT H3' . 4.600 8.000 6.087 6.047 6.140 . 0 0 "[ . 1 . ]" 1
102 1 7 DT H3' 1 8 DC H3' . 4.600 8.000 5.952 5.643 6.148 . 0 0 "[ . 1 . ]" 1
103 2 1 G H3' 2 2 A H3' . 4.600 8.000 5.926 5.644 6.113 . 0 0 "[ . 1 . ]" 1
104 2 2 A H3' 2 3 G H3' . 4.600 8.000 5.421 5.363 5.497 . 0 0 "[ . 1 . ]" 1
105 2 3 G H3' 2 4 G H3' . 4.600 8.000 5.585 5.441 5.730 . 0 0 "[ . 1 . ]" 1
106 2 4 G H3' 2 5 A H3' . 4.600 8.000 5.647 5.542 5.721 . 0 0 "[ . 1 . ]" 1
107 2 5 A H3' 2 6 C H3' . 4.600 8.000 5.941 5.901 5.997 . 0 0 "[ . 1 . ]" 1
108 2 6 C H3' 2 7 U H3' . 4.600 8.000 5.789 5.709 5.892 . 0 0 "[ . 1 . ]" 1
109 2 7 U H3' 2 8 G H3' . 4.600 8.000 5.313 5.275 5.342 . 0 0 "[ . 1 . ]" 1
110 1 2 DA H5' 1 2 DA H8 . 3.500 5.000 4.356 4.333 4.389 . 0 0 "[ . 1 . ]" 1
111 1 2 DA H5'' 1 2 DA H8 . 3.500 5.000 4.883 4.845 4.904 . 0 0 "[ . 1 . ]" 1
112 1 6 DC H5' 1 6 DC H6 . 3.500 5.000 4.405 4.382 4.425 . 0 0 "[ . 1 . ]" 1
113 1 6 DC H5'' 1 6 DC H6 . 3.500 5.000 4.887 4.843 4.971 . 0 0 "[ . 1 . ]" 1
114 2 2 A H5' 2 2 A H8 . 3.266 4.140 3.979 3.896 4.104 . 0 0 "[ . 1 . ]" 1
115 2 2 A H5'' 2 2 A H8 . 3.562 4.544 4.618 4.454 4.872 0.328 7 0 "[ . 1 . ]" 1
116 2 3 G H5' 2 3 G H8 . 3.500 5.000 4.147 4.093 4.212 . 0 0 "[ . 1 . ]" 1
117 2 3 G H5'' 2 3 G H8 . 3.500 5.000 4.462 4.333 4.603 . 0 0 "[ . 1 . ]" 1
118 2 6 C H5' 2 6 C H6 . 3.500 5.000 4.030 4.002 4.055 . 0 0 "[ . 1 . ]" 1
119 2 6 C H5'' 2 6 C H6 . 3.505 4.500 4.164 4.133 4.201 . 0 0 "[ . 1 . ]" 1
120 2 7 U H5' 2 7 U H6 . 3.500 5.000 4.049 4.000 4.095 . 0 0 "[ . 1 . ]" 1
121 2 7 U H5'' 2 7 U H6 . 3.500 5.000 4.103 4.054 4.148 . 0 0 "[ . 1 . ]" 1
122 1 2 DA H5' 1 2 DA P . 2.600 3.150 2.900 2.883 2.909 . 0 0 "[ . 1 . ]" 1
123 1 2 DA H5'' 1 2 DA P . 2.600 3.150 2.867 2.859 2.882 . 0 0 "[ . 1 . ]" 1
124 1 6 DC H5' 1 6 DC P . 2.600 3.150 2.901 2.892 2.907 . 0 0 "[ . 1 . ]" 1
125 1 6 DC H5'' 1 6 DC P . 2.600 3.150 2.914 2.905 2.924 . 0 0 "[ . 1 . ]" 1
126 1 7 DT Q5' 1 7 DT P . 2.600 3.150 2.622 2.620 2.623 . 0 0 "[ . 1 . ]" 1
127 1 8 DC Q5' 1 8 DC P . 2.600 3.150 2.583 2.578 2.589 0.022 5 0 "[ . 1 . ]" 1
128 2 2 A H5' 2 2 A P . 2.600 3.150 2.876 2.857 2.897 . 0 0 "[ . 1 . ]" 1
129 2 2 A H5'' 2 2 A P . 2.600 3.150 2.915 2.887 2.935 . 0 0 "[ . 1 . ]" 1
130 2 3 G H5' 2 3 G P . 2.600 3.150 2.869 2.856 2.877 . 0 0 "[ . 1 . ]" 1
131 2 3 G H5'' 2 3 G P . 2.600 3.150 2.922 2.918 2.936 . 0 0 "[ . 1 . ]" 1
132 2 4 G H5' 2 4 G P . 2.600 3.150 2.984 2.964 3.011 . 0 0 "[ . 1 . ]" 1
133 2 4 G H5'' 2 4 G P . 2.600 3.150 2.919 2.895 2.940 . 0 0 "[ . 1 . ]" 1
134 2 5 A H5' 2 5 A P . 2.600 3.150 2.999 2.980 3.028 . 0 0 "[ . 1 . ]" 1
135 2 5 A H5'' 2 5 A P . 2.600 3.150 2.933 2.895 2.953 . 0 0 "[ . 1 . ]" 1
136 2 6 C H5' 2 6 C P . 2.600 3.150 2.884 2.872 2.895 . 0 0 "[ . 1 . ]" 1
137 2 6 C H5'' 2 6 C P . 2.600 3.150 2.985 2.977 2.995 . 0 0 "[ . 1 . ]" 1
138 2 7 U H5' 2 7 U P . 2.600 3.150 2.795 2.790 2.800 . 0 0 "[ . 1 . ]" 1
139 2 7 U H5'' 2 7 U P . 2.600 3.150 2.992 2.977 3.006 . 0 0 "[ . 1 . ]" 1
140 2 8 G H5' 2 8 G P . 2.600 3.150 2.918 2.911 2.934 . 0 0 "[ . 1 . ]" 1
141 2 8 G H5'' 2 8 G P . 2.600 3.150 2.933 2.925 2.940 . 0 0 "[ . 1 . ]" 1
142 1 1 DC H3' 1 2 DA P . 2.750 3.140 2.832 2.810 2.845 . 0 0 "[ . 1 . ]" 1
143 1 2 DA H3' 1 3 DG P . 2.750 3.140 2.880 2.873 2.884 . 0 0 "[ . 1 . ]" 1
144 1 3 DG H3' 1 4 DT P . 2.750 3.140 2.908 2.904 2.914 . 0 0 "[ . 1 . ]" 1
145 1 4 DT H3' 1 5 DC P . 2.750 3.140 2.960 2.951 2.965 . 0 0 "[ . 1 . ]" 1
146 1 5 DC H3' 1 6 DC P . 2.750 3.140 2.836 2.828 2.847 . 0 0 "[ . 1 . ]" 1
147 1 6 DC H3' 1 7 DT P . 2.750 3.140 3.032 3.021 3.040 . 0 0 "[ . 1 . ]" 1
148 1 7 DT H3' 1 8 DC P . 2.750 3.140 2.880 2.868 2.887 . 0 0 "[ . 1 . ]" 1
149 2 1 G H3' 2 2 A P . 2.750 3.140 2.867 2.844 2.890 . 0 0 "[ . 1 . ]" 1
150 2 2 A H3' 2 3 G P . 2.750 3.140 2.783 2.773 2.797 . 0 0 "[ . 1 . ]" 1
151 2 3 G H3' 2 4 G P . 2.750 3.140 2.860 2.840 2.887 . 0 0 "[ . 1 . ]" 1
152 2 4 G H3' 2 5 A P . 2.750 3.140 2.899 2.887 2.909 . 0 0 "[ . 1 . ]" 1
153 2 5 A H3' 2 6 C P . 2.750 3.140 2.868 2.855 2.880 . 0 0 "[ . 1 . ]" 1
154 2 6 C H3' 2 7 U P . 2.750 3.140 2.746 2.739 2.766 0.011 16 0 "[ . 1 . ]" 1
155 2 7 U H3' 2 8 G P . 2.750 3.140 2.791 2.786 2.796 . 0 0 "[ . 1 . ]" 1
156 1 1 DC H1' 1 2 DA H5' . 4.200 8.000 3.984 3.978 3.990 0.222 8 0 "[ . 1 . ]" 1
157 1 2 DA H1' 1 3 DG Q5' . 4.500 8.000 4.031 4.028 4.034 0.472 6 0 "[ . 1 . ]" 1
158 1 3 DG H1' 1 4 DT H5' . 4.200 8.000 3.953 3.944 3.960 0.256 5 0 "[ . 1 . ]" 1
159 1 4 DT H1' 1 5 DC H5' . 4.200 8.000 4.019 3.959 4.153 0.241 5 0 "[ . 1 . ]" 1
160 1 5 DC H1' 1 6 DC H5' . 4.200 8.000 4.321 4.231 4.419 . 0 0 "[ . 1 . ]" 1
161 1 6 DC H1' 1 7 DT Q5' . 4.500 7.000 3.984 3.938 4.042 0.562 12 11 "[ . *-**+******]" 1
162 1 7 DT H1' 1 8 DC Q5' . 4.500 8.000 3.958 3.894 4.085 0.606 17 12 "[ . -*********+*]" 1
163 1 1 DC H1' 1 2 DA H5'' . 4.500 8.000 5.655 5.641 5.668 . 0 0 "[ . 1 . ]" 1
164 1 3 DG H1' 1 4 DT H5'' . 4.500 8.000 5.522 5.507 5.534 . 0 0 "[ . 1 . ]" 1
165 1 4 DT H1' 1 5 DC H5'' . 4.500 8.000 5.575 5.532 5.673 . 0 0 "[ . 1 . ]" 1
166 1 5 DC H1' 1 6 DC H5'' . 4.500 8.000 5.963 5.887 6.035 . 0 0 "[ . 1 . ]" 1
167 2 1 G H1' 2 2 A H5' . 4.000 8.000 4.672 4.555 4.770 . 0 0 "[ . 1 . ]" 1
168 2 2 A H1' 2 3 G H5' . 4.200 8.300 4.923 4.808 5.042 . 0 0 "[ . 1 . ]" 1
169 2 3 G H1' 2 4 G H5' . 4.000 8.000 5.701 5.525 5.805 . 0 0 "[ . 1 . ]" 1
170 2 4 G H1' 2 5 A H5' . 4.000 8.000 5.422 5.267 5.640 . 0 0 "[ . 1 . ]" 1
171 2 5 A H1' 2 6 C H5' . 3.700 8.500 5.013 4.924 5.135 . 0 0 "[ . 1 . ]" 1
172 2 6 C H1' 2 7 U H5' . 3.500 8.500 5.232 5.127 5.440 . 0 0 "[ . 1 . ]" 1
173 2 7 U H1' 2 8 G H5' . 4.000 8.000 4.883 4.797 4.967 . 0 0 "[ . 1 . ]" 1
174 2 1 G H1' 2 2 A H5'' . 4.200 8.000 6.258 6.167 6.354 . 0 0 "[ . 1 . ]" 1
175 2 2 A H1' 2 3 G H5'' . 4.200 8.000 6.479 6.400 6.543 . 0 0 "[ . 1 . ]" 1
176 2 3 G H1' 2 4 G H5'' . 4.200 8.000 6.922 6.802 6.995 . 0 0 "[ . 1 . ]" 1
177 2 4 G H1' 2 5 A H5'' . 4.200 8.000 6.661 6.545 6.803 . 0 0 "[ . 1 . ]" 1
178 2 5 A H1' 2 6 C H5'' . 4.000 8.000 6.520 6.446 6.620 . 0 0 "[ . 1 . ]" 1
179 2 6 C H1' 2 7 U H5'' . 4.100 8.000 6.778 6.683 6.921 . 0 0 "[ . 1 . ]" 1
180 2 7 U H1' 2 8 G H5'' . 4.200 8.000 6.504 6.438 6.565 . 0 0 "[ . 1 . ]" 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 6
_Distance_constraint_stats_list.Viol_count 54
_Distance_constraint_stats_list.Viol_total 155.562
_Distance_constraint_stats_list.Viol_max 0.551
_Distance_constraint_stats_list.Viol_rms 0.1293
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0800
_Distance_constraint_stats_list.Viol_average_violations_only 0.1600
_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 DA 3.121 0.307 5 0 "[ . 1 . ]"
1 3 DG 0.000 0.000 . 0 "[ . 1 . ]"
1 7 DT 0.239 0.021 11 0 "[ . 1 . ]"
2 3 G 0.239 0.021 11 0 "[ . 1 . ]"
2 6 C 5.283 0.551 5 1 "[ + 1 . ]"
2 7 U 8.404 0.551 5 1 "[ + 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 3 DG H1 2 7 U H3 . 3.000 4.000 3.385 3.332 3.478 . 0 0 "[ . 1 . ]" 2
2 1 2 DA H2 2 7 U H3 . 2.800 3.300 2.627 2.493 2.744 0.307 5 0 "[ . 1 . ]" 2
3 1 2 DA H2 1 3 DG H1 . 4.500 5.500 4.657 4.543 4.789 . 0 0 "[ . 1 . ]" 2
4 2 6 C H41 2 7 U H3 . 3.500 4.000 3.701 3.537 3.926 . 0 0 "[ . 1 . ]" 2
5 2 6 C H42 2 7 U H3 . 3.500 4.500 4.793 4.522 5.051 0.551 5 1 "[ + 1 . ]" 2
6 1 7 DT H3 2 3 G H1 . 3.000 5.000 2.987 2.979 2.991 0.021 11 0 "[ . 1 . ]" 2
stop_
save_
save_distance_constraint_statistics_3
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 3
_Distance_constraint_stats_list.Constraint_count 18
_Distance_constraint_stats_list.Viol_count 72
_Distance_constraint_stats_list.Viol_total 4807.086
_Distance_constraint_stats_list.Viol_max 3.805
_Distance_constraint_stats_list.Viol_rms 1.5459
_Distance_constraint_stats_list.Viol_average_all_restraints 0.8243
_Distance_constraint_stats_list.Viol_average_violations_only 3.7092
_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 DC 66.732 3.752 5 18 [****+***-*********]
1 2 DA 0.000 0.000 . 0 "[ . 1 . ]"
1 3 DG 0.000 0.000 . 0 "[ . 1 . ]"
1 4 DT 65.489 3.668 9 18 [********+-********]
1 5 DC 68.044 3.805 9 18 [********+-********]
1 6 DC 0.000 0.000 . 0 "[ . 1 . ]"
1 7 DT 0.000 0.000 . 0 "[ . 1 . ]"
1 8 DC 66.795 3.789 5 18 [****+*-***********]
2 1 G 66.795 3.789 5 18 [****+*-***********]
2 2 A 0.000 0.000 . 0 "[ . 1 . ]"
2 3 G 0.000 0.000 . 0 "[ . 1 . ]"
2 4 G 68.044 3.805 9 18 [********+-********]
2 5 A 65.489 3.668 9 18 [********+-********]
2 6 C 0.000 0.000 . 0 "[ . 1 . ]"
2 7 U 0.000 0.000 . 0 "[ . 1 . ]"
2 8 G 66.732 3.752 5 18 [****+***-*********]
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 8 DC N1 2 1 G N3 . 2.500 3.200 6.911 6.839 6.989 3.789 5 18 [****+*-***********] 3
2 1 7 DT N3 2 2 A N1 . 2.500 3.200 2.936 2.923 2.956 . 0 0 "[ . 1 . ]" 3
3 1 7 DT H3 2 2 A N1 . . 2.200 2.024 1.995 2.058 . 0 0 "[ . 1 . ]" 3
4 1 7 DT O4 2 2 A N6 . 2.500 3.200 3.041 2.979 3.134 . 0 0 "[ . 1 . ]" 3
5 1 6 DC O2 2 3 G N2 . 2.500 3.200 2.907 2.881 2.935 . 0 0 "[ . 1 . ]" 3
6 1 6 DC N3 2 3 G N1 . 2.500 3.200 2.971 2.953 2.989 . 0 0 "[ . 1 . ]" 3
7 1 6 DC N3 2 3 G H1 . . 2.200 2.009 1.995 2.029 . 0 0 "[ . 1 . ]" 3
8 1 6 DC N4 2 3 G O6 . 2.500 3.200 2.912 2.890 2.942 . 0 0 "[ . 1 . ]" 3
9 1 5 DC N1 2 4 G N3 . 2.500 3.200 6.980 6.957 7.005 3.805 9 18 [********+-********] 3
10 1 4 DT N1 2 5 A N3 . 2.500 3.200 6.838 6.781 6.868 3.668 9 18 [********+-********] 3
11 1 3 DG O6 2 6 C N4 . 2.500 3.200 2.925 2.915 2.940 . 0 0 "[ . 1 . ]" 3
12 1 3 DG N1 2 6 C N3 . 2.500 3.200 2.935 2.923 2.945 . 0 0 "[ . 1 . ]" 3
13 1 3 DG H1 2 6 C N3 . . 2.200 1.932 1.918 1.943 . 0 0 "[ . 1 . ]" 3
14 1 3 DG N2 2 6 C O2 . 2.500 3.200 2.954 2.930 2.982 . 0 0 "[ . 1 . ]" 3
15 1 2 DA N6 2 7 U O4 . 2.500 3.200 3.145 3.108 3.188 . 0 0 "[ . 1 . ]" 3
16 1 2 DA N1 2 7 U N3 . 2.500 3.200 2.889 2.883 2.894 . 0 0 "[ . 1 . ]" 3
17 1 2 DA N1 2 7 U H3 . . 2.200 1.882 1.877 1.885 . 0 0 "[ . 1 . ]" 3
18 1 1 DC N1 2 8 G N3 . 2.500 3.200 6.907 6.873 6.952 3.752 5 18 [****+***-*********] 3
stop_
save_
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