NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
394661 |
1rg3   |
6040 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1rg3
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 130
_Distance_constraint_stats_list.Viol_count 285
_Distance_constraint_stats_list.Viol_total 286.126
_Distance_constraint_stats_list.Viol_max 0.475
_Distance_constraint_stats_list.Viol_rms 0.0648
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0220
_Distance_constraint_stats_list.Viol_average_violations_only 0.1004
_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 GLY 0.025 0.019 4 0 "[ . 1]"
1 2 ARG 0.121 0.037 8 0 "[ . 1]"
1 3 MET 0.177 0.037 8 0 "[ . 1]"
1 4 LEU 5.120 0.349 6 0 "[ . 1]"
1 5 PRO 4.323 0.349 6 0 "[ . 1]"
1 6 GLN 0.254 0.070 8 0 "[ . 1]"
1 7 LEU 1.487 0.085 1 0 "[ . 1]"
1 8 VAL 2.479 0.130 1 0 "[ . 1]"
1 9 CYS 2.743 0.162 2 0 "[ . 1]"
1 10 ARG 5.356 0.329 10 0 "[ . 1]"
1 11 LEU 8.019 0.475 5 0 "[ . 1]"
1 12 VAL 8.000 0.366 10 0 "[ . 1]"
1 13 LEU 6.937 0.329 10 0 "[ . 1]"
1 14 ARG 4.282 0.475 5 0 "[ . 1]"
1 15 CYS 3.065 0.211 7 0 "[ . 1]"
1 16 SER 4.838 0.305 10 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 1 GLY QA 1 2 ARG H 2.800 . 3.800 2.279 2.111 2.787 . 0 0 "[ . 1]" 1
2 1 1 GLY QA 1 2 ARG HA 3.400 . 4.400 4.053 3.951 4.146 . 0 0 "[ . 1]" 1
3 1 1 GLY QA 1 2 ARG QD 5.000 . 7.000 4.084 3.282 5.230 . 0 0 "[ . 1]" 1
4 1 1 GLY QA 1 2 ARG QG 5.000 . 7.000 4.614 3.155 5.237 . 0 0 "[ . 1]" 1
5 1 1 GLY QA 1 2 ARG QB 3.400 . 5.400 4.080 3.775 4.592 . 0 0 "[ . 1]" 1
6 1 2 ARG HA 1 3 MET H 2.800 . 2.800 2.423 2.144 2.837 0.037 8 0 "[ . 1]" 1
7 1 2 ARG QD 1 3 MET H 5.000 . 6.000 5.041 3.485 5.887 . 0 0 "[ . 1]" 1
8 1 2 ARG HE 1 3 MET H 5.000 . 5.000 4.545 4.045 4.810 . 0 0 "[ . 1]" 1
9 1 2 ARG HA 1 3 MET QG 5.000 . 6.000 4.736 3.701 5.878 . 0 0 "[ . 1]" 1
10 1 2 ARG HA 1 3 MET HA 5.000 . 5.000 4.361 4.339 4.393 . 0 0 "[ . 1]" 1
11 1 3 MET QG 1 4 LEU H 5.000 . 6.000 4.202 3.764 4.753 . 0 0 "[ . 1]" 1
12 1 3 MET HA 1 4 LEU H 5.000 . 5.000 2.597 2.424 2.812 . 0 0 "[ . 1]" 1
13 1 3 MET QB 1 4 LEU HA 5.000 . 6.000 4.695 4.409 4.955 . 0 0 "[ . 1]" 1
14 1 3 MET QG 1 4 LEU HA 5.000 . 6.000 4.988 3.905 6.029 0.029 2 0 "[ . 1]" 1
15 1 3 MET H 1 4 LEU HB2 5.000 . 5.000 4.326 3.356 4.971 . 0 0 "[ . 1]" 1
16 1 4 LEU HA 1 5 PRO HD3 3.400 . 3.400 3.487 3.482 3.493 0.093 10 0 "[ . 1]" 1
17 1 4 LEU H 1 5 PRO HD3 2.800 . 2.800 2.295 2.104 2.363 . 0 0 "[ . 1]" 1
18 1 4 LEU HA 1 5 PRO HD2 5.000 . 5.000 4.386 4.360 4.418 . 0 0 "[ . 1]" 1
19 1 4 LEU H 1 5 PRO HD2 2.800 . 2.800 2.224 2.113 2.273 . 0 0 "[ . 1]" 1
20 1 4 LEU HA 1 5 PRO QG 3.400 . 4.400 4.728 4.704 4.749 0.349 6 0 "[ . 1]" 1
21 1 4 LEU H 1 5 PRO QG 3.400 . 4.400 3.908 3.775 3.960 . 0 0 "[ . 1]" 1
22 1 4 LEU MD2 1 5 PRO HD2 5.000 . 6.000 5.223 4.928 5.370 . 0 0 "[ . 1]" 1
23 1 5 PRO HD3 1 6 GLN H 5.000 . 5.000 3.317 3.277 3.345 . 0 0 "[ . 1]" 1
24 1 5 PRO QG 1 6 GLN H 2.800 . 3.800 3.809 3.786 3.841 0.041 8 0 "[ . 1]" 1
25 1 5 PRO HD2 1 6 GLN H 5.000 . 5.000 2.141 2.115 2.200 . 0 0 "[ . 1]" 1
26 1 6 GLN H 1 7 LEU H 2.800 . 2.800 1.937 1.880 1.965 . 0 0 "[ . 1]" 1
27 1 6 GLN QG 1 7 LEU H 5.000 . 6.000 4.074 2.372 4.415 . 0 0 "[ . 1]" 1
28 1 6 GLN QB 1 7 LEU H 3.400 . 4.400 3.301 3.054 3.677 . 0 0 "[ . 1]" 1
29 1 7 LEU QD 1 8 VAL HA 5.000 . 8.000 3.960 2.892 5.043 . 0 0 "[ . 1]" 1
30 1 7 LEU HA 1 8 VAL H 3.400 . 3.400 3.453 3.424 3.474 0.074 5 0 "[ . 1]" 1
31 1 8 VAL H 1 9 CYS H 2.800 . 2.800 2.721 2.585 2.814 0.014 5 0 "[ . 1]" 1
32 1 8 VAL HA 1 9 CYS QB 5.000 . 6.000 5.309 5.208 5.508 . 0 0 "[ . 1]" 1
33 1 8 VAL HA 1 9 CYS H 3.400 . 3.400 3.525 3.519 3.530 0.130 1 0 "[ . 1]" 1
34 1 8 VAL QG 1 9 CYS QB 5.000 . 9.000 3.967 3.441 4.295 . 0 0 "[ . 1]" 1
35 1 8 VAL QG 1 9 CYS H 2.800 . 5.800 2.784 1.886 2.970 . 0 0 "[ . 1]" 1
36 1 8 VAL HB 1 9 CYS H 3.400 . 3.400 2.027 1.912 2.534 . 0 0 "[ . 1]" 1
37 1 8 VAL H 1 9 CYS QB 5.000 . 6.000 4.389 4.227 4.729 . 0 0 "[ . 1]" 1
38 1 9 CYS H 1 10 ARG H 2.800 . 2.800 2.696 2.579 2.766 . 0 0 "[ . 1]" 1
39 1 9 CYS QB 1 10 ARG QG 5.000 . 7.000 5.314 5.120 5.549 . 0 0 "[ . 1]" 1
40 1 9 CYS QB 1 10 ARG H 2.800 . 3.800 2.788 2.640 2.904 . 0 0 "[ . 1]" 1
41 1 9 CYS QB 1 10 ARG QB 5.000 . 7.000 4.052 3.898 4.144 . 0 0 "[ . 1]" 1
42 1 10 ARG H 1 11 LEU H 2.800 . 2.800 2.522 2.416 2.612 . 0 0 "[ . 1]" 1
43 1 10 ARG QD 1 11 LEU H 5.000 . 6.000 4.519 3.225 5.446 . 0 0 "[ . 1]" 1
44 1 10 ARG QB 1 11 LEU H 2.800 . 3.800 2.953 2.527 3.535 . 0 0 "[ . 1]" 1
45 1 10 ARG HE 1 11 LEU H 5.000 . 5.000 4.673 3.752 5.024 0.024 10 0 "[ . 1]" 1
46 1 10 ARG HA 1 11 LEU H 3.400 . 3.400 3.356 3.119 3.513 0.113 10 0 "[ . 1]" 1
47 1 11 LEU H 1 12 VAL HA 5.000 . 5.000 5.145 4.795 5.366 0.366 10 0 "[ . 1]" 1
48 1 11 LEU H 1 12 VAL H 2.800 . 2.800 2.557 2.094 2.857 0.057 1 0 "[ . 1]" 1
49 1 11 LEU HA 1 12 VAL HA 5.000 . 5.000 4.697 4.656 4.728 . 0 0 "[ . 1]" 1
50 1 11 LEU HA 1 12 VAL H 3.400 . 3.400 3.484 3.480 3.487 0.087 3 0 "[ . 1]" 1
51 1 11 LEU H 1 12 VAL QG 5.000 . 8.000 4.000 3.686 4.300 . 0 0 "[ . 1]" 1
52 1 11 LEU QB 1 12 VAL H 3.400 . 4.400 2.566 2.485 2.702 . 0 0 "[ . 1]" 1
53 1 12 VAL H 1 13 LEU HA 5.000 . 5.000 5.057 4.976 5.099 0.099 8 0 "[ . 1]" 1
54 1 12 VAL HA 1 13 LEU H 3.400 . 3.400 3.480 3.473 3.487 0.087 1 0 "[ . 1]" 1
55 1 12 VAL H 1 13 LEU H 2.800 . 2.800 2.458 2.333 2.536 . 0 0 "[ . 1]" 1
56 1 12 VAL HA 1 13 LEU HA 5.000 . 5.000 4.549 4.517 4.591 . 0 0 "[ . 1]" 1
57 1 12 VAL HB 1 13 LEU H 2.800 . 2.800 2.454 2.323 2.548 . 0 0 "[ . 1]" 1
58 1 12 VAL QG 1 13 LEU HA 5.000 . 8.000 3.710 3.562 3.875 . 0 0 "[ . 1]" 1
59 1 14 ARG HA 1 15 CYS H 3.400 . 3.400 3.428 3.417 3.442 0.042 6 0 "[ . 1]" 1
60 1 14 ARG H 1 15 CYS H 3.400 . 3.400 2.264 2.213 2.294 . 0 0 "[ . 1]" 1
61 1 14 ARG QD 1 15 CYS HA 5.000 . 6.000 3.909 2.821 5.868 . 0 0 "[ . 1]" 1
62 1 15 CYS H 1 16 SER H 2.800 . 2.800 2.198 2.133 2.292 . 0 0 "[ . 1]" 1
63 1 15 CYS HA 1 16 SER H 3.400 . 3.400 3.440 3.400 3.489 0.089 9 0 "[ . 1]" 1
64 1 15 CYS HB2 1 16 SER H 5.000 . 5.000 3.344 3.089 3.521 . 0 0 "[ . 1]" 1
65 1 15 CYS HB3 1 16 SER H 3.400 . 3.400 3.137 2.630 3.463 0.063 6 0 "[ . 1]" 1
66 1 15 CYS H 1 16 SER QB 5.000 . 6.000 4.097 4.006 4.220 . 0 0 "[ . 1]" 1
67 1 15 CYS HB2 1 16 SER QB 5.000 . 6.000 5.045 4.467 5.513 . 0 0 "[ . 1]" 1
68 1 15 CYS HB3 1 16 SER QB 5.000 . 6.000 4.530 3.580 5.228 . 0 0 "[ . 1]" 1
69 1 15 CYS HB2 1 16 SER HA 5.000 . 5.000 5.134 5.078 5.211 0.211 7 0 "[ . 1]" 1
70 1 1 GLY QA 1 3 MET QG 5.000 . 7.000 5.527 3.107 7.019 0.019 4 0 "[ . 1]" 1
71 1 1 GLY QA 1 3 MET QB 5.000 . 7.000 5.763 4.968 6.189 . 0 0 "[ . 1]" 1
72 1 1 GLY QA 1 5 PRO HD2 3.400 . 4.400 3.891 3.315 4.402 0.002 8 0 "[ . 1]" 1
73 1 2 ARG QD 1 5 PRO QB 5.000 . 7.000 6.637 5.773 7.008 0.008 2 0 "[ . 1]" 1
74 1 2 ARG HA 1 5 PRO HD2 5.000 . 5.000 3.677 3.102 4.182 . 0 0 "[ . 1]" 1
75 1 2 ARG HA 1 5 PRO HD3 5.000 . 5.000 4.356 3.901 4.849 . 0 0 "[ . 1]" 1
76 1 2 ARG HE 1 5 PRO HD2 5.000 . 5.000 4.851 4.207 5.034 0.034 7 0 "[ . 1]" 1
77 1 3 MET QG 1 6 GLN QB 5.000 . 7.000 6.007 5.307 6.566 . 0 0 "[ . 1]" 1
78 1 3 MET HA 1 5 PRO HD3 5.000 . 5.000 4.499 4.297 4.770 . 0 0 "[ . 1]" 1
79 1 3 MET H 1 5 PRO HD3 5.000 . 5.000 3.404 2.556 4.010 . 0 0 "[ . 1]" 1
80 1 3 MET H 1 5 PRO HD2 5.000 . 5.000 3.126 2.404 3.616 . 0 0 "[ . 1]" 1
81 1 3 MET HA 1 5 PRO HD2 5.000 . 5.000 4.360 4.137 4.570 . 0 0 "[ . 1]" 1
82 1 3 MET HA 1 6 GLN H 5.000 . 5.000 4.310 4.122 4.614 . 0 0 "[ . 1]" 1
83 1 3 MET HA 1 6 GLN QB 5.000 . 6.000 4.275 3.909 4.741 . 0 0 "[ . 1]" 1
84 1 3 MET HA 1 6 GLN QG 5.000 . 6.000 5.506 2.929 6.009 0.009 1 0 "[ . 1]" 1
85 1 3 MET HA 1 7 LEU H 5.000 . 5.000 4.165 3.821 4.395 . 0 0 "[ . 1]" 1
86 1 4 LEU HA 1 7 LEU HA 5.000 . 5.000 5.042 5.003 5.067 0.067 6 0 "[ . 1]" 1
87 1 4 LEU HA 1 7 LEU H 3.400 . 3.400 3.440 3.406 3.485 0.085 1 0 "[ . 1]" 1
88 1 4 LEU HA 1 6 GLN QB 5.000 . 6.000 5.823 5.576 6.070 0.070 8 0 "[ . 1]" 1
89 1 4 LEU H 1 7 LEU HA 5.000 . 5.000 4.627 4.209 5.000 . 0 0 "[ . 1]" 1
90 1 4 LEU HA 1 8 VAL QG 5.000 . 8.000 4.707 4.030 5.142 . 0 0 "[ . 1]" 1
91 1 6 GLN QG 1 9 CYS QB 5.000 . 7.000 3.585 2.414 5.329 . 0 0 "[ . 1]" 1
92 1 6 GLN H 1 9 CYS QB 5.000 . 6.000 5.694 5.481 5.866 . 0 0 "[ . 1]" 1
93 1 6 GLN QB 1 9 CYS H 5.000 . 6.000 5.215 4.895 5.436 . 0 0 "[ . 1]" 1
94 1 6 GLN QG 1 9 CYS H 5.000 . 6.000 4.777 3.852 5.768 . 0 0 "[ . 1]" 1
95 1 6 GLN H 1 8 VAL QG 5.000 . 8.000 4.749 4.385 5.042 . 0 0 "[ . 1]" 1
96 1 6 GLN QB 1 10 ARG QD 5.000 . 7.000 4.878 3.484 5.945 . 0 0 "[ . 1]" 1
97 1 6 GLN QG 1 10 ARG H 5.000 . 6.000 3.628 2.453 5.294 . 0 0 "[ . 1]" 1
98 1 6 GLN QG 1 10 ARG QD 5.000 . 7.000 4.696 3.860 6.868 . 0 0 "[ . 1]" 1
99 1 6 GLN QG 1 10 ARG HE 5.000 . 6.000 5.347 2.597 6.015 0.015 5 0 "[ . 1]" 1
100 1 7 LEU H 1 10 ARG H 5.000 . 5.000 4.548 4.338 4.706 . 0 0 "[ . 1]" 1
101 1 7 LEU H 1 9 CYS QB 5.000 . 6.000 5.537 5.288 5.715 . 0 0 "[ . 1]" 1
102 1 7 LEU H 1 9 CYS H 5.000 . 5.000 4.796 4.415 5.020 0.020 10 0 "[ . 1]" 1
103 1 7 LEU H 1 10 ARG QB 5.000 . 6.000 4.425 4.256 4.551 . 0 0 "[ . 1]" 1
104 1 7 LEU H 1 10 ARG QD 5.000 . 6.000 5.953 5.625 6.048 0.048 10 0 "[ . 1]" 1
105 1 8 VAL HA 1 11 LEU H 3.400 . 3.400 3.375 3.291 3.415 0.015 5 0 "[ . 1]" 1
106 1 8 VAL H 1 10 ARG H 3.400 . 3.400 3.464 3.430 3.500 0.100 6 0 "[ . 1]" 1
107 1 8 VAL HA 1 12 VAL H 5.000 . 5.000 4.786 4.683 4.865 . 0 0 "[ . 1]" 1
108 1 9 CYS HA 1 12 VAL H 3.400 . 3.400 3.545 3.521 3.562 0.162 2 0 "[ . 1]" 1
109 1 9 CYS QB 1 12 VAL H 5.000 . 6.000 4.909 4.747 5.150 . 0 0 "[ . 1]" 1
110 1 10 ARG QG 1 13 LEU HA 2.800 . 3.800 4.073 4.037 4.129 0.329 10 0 "[ . 1]" 1
111 1 10 ARG QG 1 12 VAL HA 5.000 . 6.000 6.114 6.012 6.247 0.247 6 0 "[ . 1]" 1
112 1 11 LEU H 1 14 ARG HA 5.000 . 5.000 5.354 5.245 5.475 0.475 5 0 "[ . 1]" 1
113 1 11 LEU QD 1 16 SER H 5.000 . 8.000 5.786 5.408 6.499 . 0 0 "[ . 1]" 1
114 1 11 LEU H 1 13 LEU H 5.000 . 5.000 3.724 3.292 4.062 . 0 0 "[ . 1]" 1
115 1 11 LEU HA 1 14 ARG QB 2.800 . 3.800 1.754 1.739 1.767 0.061 1 0 "[ . 1]" 1
116 1 11 LEU HA 1 14 ARG QD 5.000 . 6.000 3.642 3.008 4.262 . 0 0 "[ . 1]" 1
117 1 12 VAL HA 1 16 SER H 5.000 . 5.000 4.833 4.707 4.961 . 0 0 "[ . 1]" 1
118 1 12 VAL QG 1 16 SER QB 5.000 . 9.000 4.102 3.281 5.045 . 0 0 "[ . 1]" 1
119 1 12 VAL H 1 14 ARG H 5.000 . 5.000 3.384 3.259 3.468 . 0 0 "[ . 1]" 1
120 1 12 VAL QG 1 16 SER H 5.000 . 8.000 4.527 4.380 4.682 . 0 0 "[ . 1]" 1
121 1 12 VAL HA 1 15 CYS HB2 5.000 . 5.000 4.151 3.851 4.428 . 0 0 "[ . 1]" 1
122 1 12 VAL HA 1 15 CYS HB3 5.000 . 5.000 5.076 5.016 5.135 0.135 9 0 "[ . 1]" 1
123 1 13 LEU QB 1 16 SER HA 2.800 . 3.800 4.056 4.019 4.105 0.305 10 0 "[ . 1]" 1
124 1 13 LEU HA 1 16 SER H 5.000 . 5.000 2.026 1.824 2.235 . 0 0 "[ . 1]" 1
125 1 13 LEU HA 1 16 SER QB 3.400 . 4.400 1.797 1.764 2.021 0.036 3 0 "[ . 1]" 1
126 1 13 LEU QB 1 16 SER H 5.000 . 6.000 3.584 3.495 3.672 . 0 0 "[ . 1]" 1
127 1 14 ARG H 1 16 SER H 3.400 . 3.400 3.273 3.206 3.380 . 0 0 "[ . 1]" 1
128 1 14 ARG QB 1 16 SER H 5.000 . 6.000 4.370 4.310 4.459 . 0 0 "[ . 1]" 1
129 1 14 ARG QG 1 16 SER H 5.000 . 6.000 5.254 4.760 5.793 . 0 0 "[ . 1]" 1
130 1 14 ARG HA 1 16 SER H 5.000 . 5.000 4.200 3.916 4.528 . 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 60
_Distance_constraint_stats_list.Viol_count 12
_Distance_constraint_stats_list.Viol_total 7.690
_Distance_constraint_stats_list.Viol_max 0.105
_Distance_constraint_stats_list.Viol_rms 0.0097
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0013
_Distance_constraint_stats_list.Viol_average_violations_only 0.0641
_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 ARG 0.000 0.000 . 0 "[ . 1]"
1 3 MET 0.000 0.000 . 0 "[ . 1]"
1 4 LEU 0.000 0.000 . 0 "[ . 1]"
1 5 PRO 0.000 0.000 . 0 "[ . 1]"
1 6 GLN 0.020 0.020 6 0 "[ . 1]"
1 7 LEU 0.000 0.000 . 0 "[ . 1]"
1 8 VAL 0.313 0.081 4 0 "[ . 1]"
1 9 CYS 0.000 0.000 . 0 "[ . 1]"
1 10 ARG 0.313 0.081 4 0 "[ . 1]"
1 11 LEU 0.456 0.105 6 0 "[ . 1]"
1 12 VAL 0.313 0.081 4 0 "[ . 1]"
1 13 LEU 0.456 0.105 6 0 "[ . 1]"
1 14 ARG 0.769 0.105 6 0 "[ . 1]"
1 15 CYS 0.000 0.000 . 0 "[ . 1]"
1 16 SER 0.000 0.000 . 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 2 ARG QB 1 3 MET H 5.000 . 7.000 3.230 3.002 3.529 . 0 0 "[ . 1]" 2
2 1 2 ARG H 1 3 MET H . . 3.400 2.594 1.965 2.960 . 0 0 "[ . 1]" 2
3 1 2 ARG QB 1 3 MET QG 3.400 . 6.400 3.775 2.214 4.985 . 0 0 "[ . 1]" 2
4 1 2 ARG HA 1 3 MET QB 3.400 . 6.400 3.765 2.848 4.262 . 0 0 "[ . 1]" 2
5 1 3 MET HA 1 4 LEU HB3 5.000 . 6.000 3.426 2.729 3.920 . 0 0 "[ . 1]" 2
6 1 3 MET QG 1 4 LEU MD1 5.000 . 11.000 3.175 2.287 5.041 . 0 0 "[ . 1]" 2
7 1 2 ARG QG 1 5 PRO HD3 3.400 . 5.400 4.776 4.401 5.118 . 0 0 "[ . 1]" 2
8 1 2 ARG QG 1 5 PRO HD2 5.000 . 7.000 4.886 4.523 5.129 . 0 0 "[ . 1]" 2
9 1 2 ARG H 1 3 MET QB 2.800 . 6.800 3.263 3.132 3.385 . 0 0 "[ . 1]" 2
10 1 2 ARG H 1 3 MET QB 5.000 . 7.000 3.816 3.678 3.895 . 0 0 "[ . 1]" 2
11 1 3 MET QG 1 4 LEU HB2 5.000 . 8.000 3.887 3.001 4.927 . 0 0 "[ . 1]" 2
12 1 4 LEU HA 1 8 VAL QG 5.000 . 11.000 4.290 3.807 4.792 . 0 0 "[ . 1]" 2
13 1 2 ARG QB 1 5 PRO HD3 3.400 . 5.400 2.200 1.969 3.302 . 0 0 "[ . 1]" 2
14 1 2 ARG QB 1 5 PRO HD2 5.000 . 7.000 3.582 3.404 4.255 . 0 0 "[ . 1]" 2
15 1 2 ARG QB 1 6 GLN H 5.000 . 7.000 3.503 3.430 3.625 . 0 0 "[ . 1]" 2
16 1 2 ARG H 1 7 LEU H 5.000 . 5.000 2.738 2.616 3.036 . 0 0 "[ . 1]" 2
17 1 2 ARG QB 1 6 GLN QG 5.000 . 10.000 4.875 3.409 5.378 . 0 0 "[ . 1]" 2
18 1 4 LEU HB3 1 6 GLN QG 5.000 . 8.000 5.116 3.449 5.429 . 0 0 "[ . 1]" 2
19 1 4 LEU MD2 1 7 LEU H 5.000 . 7.000 5.207 4.646 5.753 . 0 0 "[ . 1]" 2
20 1 2 ARG H 1 7 LEU H 5.000 . 5.000 2.729 2.609 3.025 . 0 0 "[ . 1]" 2
21 1 5 PRO QB 1 7 LEU H 5.000 . 7.000 3.208 2.999 3.512 . 0 0 "[ . 1]" 2
22 1 6 GLN HA 1 8 VAL HA 5.000 . 5.000 4.639 4.590 4.710 . 0 0 "[ . 1]" 2
23 1 5 PRO HA 1 8 VAL HA 5.000 . 5.000 4.103 4.083 4.129 . 0 0 "[ . 1]" 2
24 1 5 PRO QG 1 9 CYS QB 5.000 . 13.000 4.597 4.522 4.661 . 0 0 "[ . 1]" 2
25 1 7 LEU QD 1 9 CYS QB 5.000 . 17.000 3.885 3.409 4.168 . 0 0 "[ . 1]" 2
26 1 6 GLN QB 1 10 ARG HE 5.000 . 6.000 5.109 3.522 6.020 0.020 6 0 "[ . 1]" 2
27 1 8 VAL HA 1 10 ARG H 5.000 . 5.000 4.169 4.059 4.296 . 0 0 "[ . 1]" 2
28 1 5 PRO QB 1 9 CYS H 2.800 . 4.800 2.025 1.911 2.527 . 0 0 "[ . 1]" 2
29 1 5 PRO QB 1 9 CYS QB 5.000 . 11.000 3.491 3.347 3.726 . 0 0 "[ . 1]" 2
30 1 5 PRO HA 1 8 VAL HA 5.000 . 5.000 4.121 4.110 4.142 . 0 0 "[ . 1]" 2
31 1 8 VAL HA 1 10 ARG H 5.000 . 5.000 4.207 4.095 4.339 . 0 0 "[ . 1]" 2
32 1 8 VAL HB 1 10 ARG QD 5.000 . 7.000 6.992 6.783 7.081 0.081 4 0 "[ . 1]" 2
33 1 6 GLN QB 1 9 CYS QB 5.000 . 9.000 3.511 3.363 3.750 . 0 0 "[ . 1]" 2
34 1 7 LEU H 1 10 ARG QD 5.000 . 9.000 5.397 5.153 5.568 . 0 0 "[ . 1]" 2
35 1 9 CYS QB 1 12 VAL H 5.000 . 7.000 4.667 4.555 4.823 . 0 0 "[ . 1]" 2
36 1 10 ARG QG 1 12 VAL H 5.000 . 8.000 4.220 4.059 4.279 . 0 0 "[ . 1]" 2
37 1 9 CYS HA 1 13 LEU QB 3.400 . 5.400 2.660 2.073 3.001 . 0 0 "[ . 1]" 2
38 1 10 ARG QB 1 12 VAL H 5.000 . 7.000 3.901 3.843 3.940 . 0 0 "[ . 1]" 2
39 1 10 ARG HA 1 12 VAL HA 5.000 . 5.000 4.489 4.462 4.504 . 0 0 "[ . 1]" 2
40 1 9 CYS HA 1 12 VAL QG 5.000 . 11.000 2.725 2.255 3.149 . 0 0 "[ . 1]" 2
41 1 8 VAL QG 1 9 CYS HA 3.400 . 15.400 2.611 2.217 2.917 . 0 0 "[ . 1]" 2
42 1 10 ARG QG 1 12 VAL H 5.000 . 7.000 2.555 2.475 2.689 . 0 0 "[ . 1]" 2
43 1 6 GLN QB 1 11 LEU H 5.000 . 6.000 4.279 4.043 4.491 . 0 0 "[ . 1]" 2
44 1 10 ARG QG 1 13 LEU H 3.400 . 6.400 3.181 3.055 3.339 . 0 0 "[ . 1]" 2
45 1 11 LEU HA 1 13 LEU H 2.800 . 2.800 2.808 2.691 2.905 0.105 6 0 "[ . 1]" 2
46 1 12 VAL H 1 13 LEU H 2.800 . 2.800 2.402 2.284 2.476 . 0 0 "[ . 1]" 2
47 1 11 LEU QD 1 14 ARG HA 2.800 . 11.800 4.238 3.991 4.565 . 0 0 "[ . 1]" 2
48 1 11 LEU QD 1 16 SER H 5.000 . 14.000 3.784 3.630 3.931 . 0 0 "[ . 1]" 2
49 1 12 VAL QG 1 13 LEU H 3.400 . 9.400 3.124 3.062 3.167 . 0 0 "[ . 1]" 2
50 1 11 LEU QD 1 12 VAL HA 3.400 . 9.400 3.584 3.267 4.311 . 0 0 "[ . 1]" 2
51 1 7 LEU QD 1 10 ARG QD 2.800 . 18.800 3.874 3.371 4.691 . 0 0 "[ . 1]" 2
52 1 12 VAL QG 1 13 LEU H 5.000 . 14.000 3.042 2.991 3.074 . 0 0 "[ . 1]" 2
53 1 13 LEU H 1 14 ARG QD 5.000 . 7.000 3.409 2.575 4.919 . 0 0 "[ . 1]" 2
54 1 10 ARG H 1 13 LEU QB 3.400 . 6.400 3.381 3.314 3.412 . 0 0 "[ . 1]" 2
55 1 2 ARG HE 1 4 LEU MD1 5.000 . 15.000 4.845 3.924 5.627 . 0 0 "[ . 1]" 2
56 1 11 LEU QD 1 14 ARG QD 5.000 . 17.000 2.656 1.802 3.527 . 0 0 "[ . 1]" 2
57 1 13 LEU H 1 14 ARG QB 3.400 . 5.400 2.558 2.518 2.594 . 0 0 "[ . 1]" 2
58 1 10 ARG HE 1 13 LEU H 5.000 . 5.000 4.170 2.414 4.996 . 0 0 "[ . 1]" 2
59 1 10 ARG H 1 10 ARG HE 5.000 . 5.000 4.491 3.591 4.937 . 0 0 "[ . 1]" 2
60 1 13 LEU H 1 16 SER HA 5.000 . 5.000 4.526 4.378 4.720 . 0 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 12
_Distance_constraint_stats_list.Viol_count 60
_Distance_constraint_stats_list.Viol_total 76.216
_Distance_constraint_stats_list.Viol_max 0.320
_Distance_constraint_stats_list.Viol_rms 0.0886
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0635
_Distance_constraint_stats_list.Viol_average_violations_only 0.1270
_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 7 LEU 0.352 0.061 5 0 "[ . 1]"
1 8 VAL 0.820 0.112 5 0 "[ . 1]"
1 9 CYS 0.870 0.168 7 0 "[ . 1]"
1 10 ARG 3.043 0.320 5 0 "[ . 1]"
1 11 LEU 2.007 0.205 9 0 "[ . 1]"
1 12 VAL 1.701 0.167 6 0 "[ . 1]"
1 13 LEU 0.870 0.168 7 0 "[ . 1]"
1 14 ARG 3.043 0.320 5 0 "[ . 1]"
1 15 CYS 1.655 0.205 9 0 "[ . 1]"
1 16 SER 0.881 0.167 6 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 7 LEU O 1 11 LEU H 2.200 . 2.400 2.435 2.413 2.461 0.061 5 0 "[ . 1]" 3
2 1 7 LEU O 1 11 LEU N 3.300 2.500 5.500 2.932 2.568 3.200 . 0 0 "[ . 1]" 3
3 1 8 VAL O 1 12 VAL H 2.200 . 2.400 2.482 2.467 2.512 0.112 5 0 "[ . 1]" 3
4 1 8 VAL O 1 12 VAL N 3.300 2.500 3.500 3.322 3.290 3.356 . 0 0 "[ . 1]" 3
5 1 9 CYS O 1 13 LEU H 2.200 . 2.400 2.470 2.256 2.568 0.168 7 0 "[ . 1]" 3
6 1 9 CYS O 1 13 LEU N 3.300 2.500 5.500 3.379 3.166 3.464 . 0 0 "[ . 1]" 3
7 1 10 ARG O 1 14 ARG H 2.200 . 2.400 1.856 1.646 2.193 0.054 8 0 "[ . 1]" 3
8 1 10 ARG O 1 14 ARG N 3.300 2.500 3.500 2.222 2.180 2.250 0.320 5 0 "[ . 1]" 3
9 1 11 LEU O 1 15 CYS H 2.200 . 2.400 2.566 2.513 2.605 0.205 9 0 "[ . 1]" 3
10 1 11 LEU O 1 15 CYS N 3.300 2.500 5.500 3.432 3.377 3.493 . 0 0 "[ . 1]" 3
11 1 12 VAL O 1 16 SER H 2.200 . 2.400 2.463 2.327 2.567 0.167 6 0 "[ . 1]" 3
12 1 12 VAL O 1 16 SER N 3.300 2.500 5.500 3.199 3.145 3.233 . 0 0 "[ . 1]" 3
stop_
save_
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