NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
611913 |
2na3   |
25926 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2na3
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 217
_Distance_constraint_stats_list.Viol_count 101
_Distance_constraint_stats_list.Viol_total 34.055
_Distance_constraint_stats_list.Viol_max 0.118
_Distance_constraint_stats_list.Viol_rms 0.0069
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0007
_Distance_constraint_stats_list.Viol_average_violations_only 0.0225
_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 LYS 0.001 0.001 8 0 "[ . 1 .]"
1 2 ARG 1.869 0.118 12 0 "[ . 1 .]"
1 3 ILE 1.438 0.118 12 0 "[ . 1 .]"
1 4 VAL 0.448 0.060 15 0 "[ . 1 .]"
1 5 GLN 0.286 0.034 15 0 "[ . 1 .]"
1 6 ARG 0.161 0.039 11 0 "[ . 1 .]"
1 7 ILE 0.070 0.039 11 0 "[ . 1 .]"
1 8 LYS 0.001 0.001 11 0 "[ . 1 .]"
1 9 ASP 0.078 0.029 11 0 "[ . 1 .]"
1 10 PHE 0.046 0.032 8 0 "[ . 1 .]"
1 11 LEU 0.001 0.001 11 0 "[ . 1 .]"
1 12 ARG 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 4 VAL HA 1 4 VAL MG2 . . 3.210 2.742 2.235 3.201 . 0 0 "[ . 1 .]" 1
2 1 5 GLN HA 1 5 GLN QG . . 3.550 3.337 3.331 3.340 . 0 0 "[ . 1 .]" 1
3 1 2 ARG H 1 2 ARG HB2 . . 3.670 2.272 2.065 2.421 . 0 0 "[ . 1 .]" 1
4 1 2 ARG H 1 2 ARG HB3 . . 3.670 3.511 3.237 3.620 . 0 0 "[ . 1 .]" 1
5 1 2 ARG H 1 2 ARG HG2 . . 4.360 3.097 2.550 4.361 0.001 13 0 "[ . 1 .]" 1
6 1 2 ARG H 1 2 ARG HG3 . . 4.360 3.834 3.447 4.370 0.010 14 0 "[ . 1 .]" 1
7 1 1 LYS QG 1 2 ARG H . . 4.350 3.542 1.986 4.319 . 0 0 "[ . 1 .]" 1
8 1 2 ARG H 1 2 ARG QD . . 4.640 4.179 2.861 4.638 . 0 0 "[ . 1 .]" 1
9 1 2 ARG HB2 1 2 ARG HE . . 4.560 4.130 3.282 4.532 . 0 0 "[ . 1 .]" 1
10 1 2 ARG HB3 1 2 ARG HE . . 4.560 3.731 2.594 4.561 0.001 14 0 "[ . 1 .]" 1
11 1 2 ARG HE 1 2 ARG HG2 . . 4.050 2.978 2.132 3.595 . 0 0 "[ . 1 .]" 1
12 1 2 ARG HE 1 2 ARG HG3 . . 4.050 3.070 2.178 4.041 . 0 0 "[ . 1 .]" 1
13 1 3 ILE H 1 3 ILE HB . . 3.750 3.570 3.567 3.571 . 0 0 "[ . 1 .]" 1
14 1 3 ILE H 1 3 ILE HG13 . . 3.890 1.879 1.873 1.881 . 0 0 "[ . 1 .]" 1
15 1 3 ILE H 1 3 ILE MG . . 3.470 3.083 3.044 3.129 . 0 0 "[ . 1 .]" 1
16 1 3 ILE H 1 3 ILE MD . . 3.660 1.919 1.918 1.921 . 0 0 "[ . 1 .]" 1
17 1 4 VAL H 1 4 VAL HB . . 3.870 3.062 2.513 3.615 . 0 0 "[ . 1 .]" 1
18 1 3 ILE HG12 1 4 VAL H . . 5.040 4.737 4.696 4.831 . 0 0 "[ . 1 .]" 1
19 1 11 LEU H 1 11 LEU QD . . 3.150 2.178 1.906 2.804 . 0 0 "[ . 1 .]" 1
20 1 3 ILE MD 1 4 VAL H . . 3.690 2.253 2.204 2.374 . 0 0 "[ . 1 .]" 1
21 1 3 ILE H 1 4 VAL H . . 5.500 2.273 2.254 2.324 . 0 0 "[ . 1 .]" 1
22 1 4 VAL H 1 4 VAL MG1 . . 3.920 2.272 1.944 3.753 . 0 0 "[ . 1 .]" 1
23 1 4 VAL H 1 4 VAL MG2 . . 3.920 2.795 1.931 3.767 . 0 0 "[ . 1 .]" 1
24 1 3 ILE HG13 1 4 VAL H . . 5.170 3.795 3.763 3.875 . 0 0 "[ . 1 .]" 1
25 1 4 VAL MG1 1 5 GLN H . . 3.950 3.191 1.986 3.885 . 0 0 "[ . 1 .]" 1
26 1 4 VAL MG2 1 5 GLN H . . 3.950 2.997 1.985 3.818 . 0 0 "[ . 1 .]" 1
27 1 5 GLN H 1 5 GLN QG . . 3.900 2.063 1.922 2.149 . 0 0 "[ . 1 .]" 1
28 1 5 GLN QG 1 6 ARG H . . 4.720 2.431 2.309 2.696 . 0 0 "[ . 1 .]" 1
29 1 3 ILE HB 1 6 ARG H . . 4.620 4.224 4.131 4.418 . 0 0 "[ . 1 .]" 1
30 1 5 GLN HB2 1 6 ARG H . . 4.890 3.985 3.884 4.147 . 0 0 "[ . 1 .]" 1
31 1 5 GLN HB3 1 6 ARG H . . 4.890 4.147 4.067 4.298 . 0 0 "[ . 1 .]" 1
32 1 5 GLN H 1 6 ARG H . . 5.500 2.559 2.501 2.601 . 0 0 "[ . 1 .]" 1
33 1 6 ARG HB3 1 6 ARG HE . . 4.390 3.592 2.348 4.416 0.026 11 0 "[ . 1 .]" 1
34 1 6 ARG HE 1 6 ARG HG2 . . 4.150 3.136 2.205 4.001 . 0 0 "[ . 1 .]" 1
35 1 6 ARG HE 1 6 ARG HG3 . . 4.150 2.682 2.136 3.568 . 0 0 "[ . 1 .]" 1
36 1 6 ARG H 1 6 ARG HB3 . . 3.800 3.592 3.483 3.616 . 0 0 "[ . 1 .]" 1
37 1 6 ARG H 1 6 ARG HG2 . . 4.150 2.449 2.192 4.189 0.039 11 0 "[ . 1 .]" 1
38 1 6 ARG H 1 6 ARG HG3 . . 4.150 3.598 3.384 3.956 . 0 0 "[ . 1 .]" 1
39 1 6 ARG HG3 1 7 ILE H . . 5.020 4.943 4.579 5.022 0.002 12 0 "[ . 1 .]" 1
40 1 6 ARG HG2 1 7 ILE H . . 5.020 4.383 4.062 5.059 0.039 11 0 "[ . 1 .]" 1
41 1 6 ARG H 1 7 ILE H . . 5.500 2.497 2.371 2.585 . 0 0 "[ . 1 .]" 1
42 1 7 ILE H 1 8 LYS H . . 5.500 2.577 2.429 2.737 . 0 0 "[ . 1 .]" 1
43 1 9 ASP H 1 9 ASP HB3 . . 3.510 2.655 2.576 2.735 . 0 0 "[ . 1 .]" 1
44 1 9 ASP H 1 9 ASP HB2 . . 3.540 2.554 2.478 2.646 . 0 0 "[ . 1 .]" 1
45 1 9 ASP HB3 1 10 PHE H . . 4.080 2.947 2.868 2.999 . 0 0 "[ . 1 .]" 1
46 1 9 ASP HB2 1 10 PHE H . . 4.480 3.933 3.842 3.992 . 0 0 "[ . 1 .]" 1
47 1 10 PHE H 1 10 PHE HB3 . . 3.440 3.304 3.272 3.339 . 0 0 "[ . 1 .]" 1
48 1 10 PHE H 1 10 PHE HB2 . . 3.540 2.071 2.068 2.077 . 0 0 "[ . 1 .]" 1
49 1 7 ILE HA 1 10 PHE QD . . 4.080 3.906 3.577 3.966 . 0 0 "[ . 1 .]" 1
50 1 7 ILE HA 1 10 PHE QE . . 5.500 5.469 5.405 5.504 0.004 8 0 "[ . 1 .]" 1
51 1 10 PHE HB3 1 11 LEU H . . 3.920 2.758 2.485 3.305 . 0 0 "[ . 1 .]" 1
52 1 2 ARG QD 1 4 VAL H . . 4.400 3.509 3.018 4.327 . 0 0 "[ . 1 .]" 1
53 1 10 PHE HB2 1 11 LEU H . . 4.550 3.010 2.863 3.374 . 0 0 "[ . 1 .]" 1
54 1 11 LEU H 1 11 LEU QB . . 3.560 2.227 2.123 2.309 . 0 0 "[ . 1 .]" 1
55 1 11 LEU H 1 11 LEU HG . . 3.930 3.650 3.474 3.785 . 0 0 "[ . 1 .]" 1
56 1 11 LEU HA 1 12 ARG H . . 3.560 2.476 2.350 2.519 . 0 0 "[ . 1 .]" 1
57 1 11 LEU HG 1 12 ARG H . . 3.960 3.313 2.867 3.683 . 0 0 "[ . 1 .]" 1
58 1 11 LEU QB 1 12 ARG H . . 3.840 2.350 2.192 2.640 . 0 0 "[ . 1 .]" 1
59 1 11 LEU QD 1 12 ARG H . . 3.800 3.330 2.999 3.725 . 0 0 "[ . 1 .]" 1
60 1 1 LYS QD 1 2 ARG H . . 4.810 3.765 2.228 4.726 . 0 0 "[ . 1 .]" 1
61 1 1 LYS HA 1 1 LYS QE . . 4.030 3.758 1.984 4.031 0.001 8 0 "[ . 1 .]" 1
62 1 1 LYS HA 1 1 LYS QG . . 3.280 2.479 2.178 2.984 . 0 0 "[ . 1 .]" 1
63 1 1 LYS HB2 1 1 LYS QE . . 4.860 3.879 2.309 4.554 . 0 0 "[ . 1 .]" 1
64 1 1 LYS HB3 1 1 LYS QE . . 4.860 3.696 2.258 4.411 . 0 0 "[ . 1 .]" 1
65 1 1 LYS HB2 1 1 LYS QD . . 3.410 2.830 2.230 3.406 . 0 0 "[ . 1 .]" 1
66 1 1 LYS HB3 1 1 LYS QD . . 3.410 2.761 2.062 3.410 . 0 0 "[ . 1 .]" 1
67 1 6 ARG HA 1 8 LYS H . . 5.500 5.113 4.928 5.210 . 0 0 "[ . 1 .]" 1
68 1 2 ARG H 1 3 ILE H . . 5.500 4.405 4.391 4.444 . 0 0 "[ . 1 .]" 1
69 1 8 LYS H 1 9 ASP H . . 5.500 2.761 2.747 2.774 . 0 0 "[ . 1 .]" 1
70 1 2 ARG HA 1 2 ARG HE . . 4.940 3.748 2.029 4.947 0.007 11 0 "[ . 1 .]" 1
71 1 2 ARG HA 1 2 ARG QD . . 3.410 2.645 2.209 2.936 . 0 0 "[ . 1 .]" 1
72 1 12 ARG HA 1 12 ARG QD . . 3.860 3.422 2.193 3.860 . 0 0 "[ . 1 .]" 1
73 1 2 ARG HA 1 2 ARG HG2 . . 4.080 2.719 2.388 3.582 . 0 0 "[ . 1 .]" 1
74 1 2 ARG HA 1 2 ARG HG3 . . 4.080 3.527 2.497 3.769 . 0 0 "[ . 1 .]" 1
75 1 7 ILE HB 1 8 LYS H . . 3.280 2.287 2.254 2.375 . 0 0 "[ . 1 .]" 1
76 1 8 LYS H 1 8 LYS QB . . 3.080 2.306 2.287 2.315 . 0 0 "[ . 1 .]" 1
77 1 8 LYS H 1 8 LYS QG . . 3.660 2.535 2.513 2.580 . 0 0 "[ . 1 .]" 1
78 1 4 VAL HA 1 7 ILE H . . 4.530 3.396 3.282 3.547 . 0 0 "[ . 1 .]" 1
79 1 4 VAL HA 1 8 LYS H . . 4.540 3.944 3.569 4.190 . 0 0 "[ . 1 .]" 1
80 1 4 VAL HA 1 6 ARG H . . 4.980 3.836 3.652 3.912 . 0 0 "[ . 1 .]" 1
81 1 6 ARG H 1 6 ARG QD . . 4.120 3.621 2.129 4.093 . 0 0 "[ . 1 .]" 1
82 1 3 ILE HA 1 3 ILE MG . . 3.170 2.120 2.014 2.224 . 0 0 "[ . 1 .]" 1
83 1 3 ILE HA 1 3 ILE MD . . 3.670 3.484 3.482 3.488 . 0 0 "[ . 1 .]" 1
84 1 3 ILE HB 1 3 ILE MD . . 2.990 2.372 2.368 2.374 . 0 0 "[ . 1 .]" 1
85 1 3 ILE HG12 1 3 ILE MG . . 2.980 2.377 2.291 2.445 . 0 0 "[ . 1 .]" 1
86 1 3 ILE HG13 1 3 ILE MG . . 3.090 2.339 2.269 2.417 . 0 0 "[ . 1 .]" 1
87 1 7 ILE H 1 7 ILE HB . . 3.340 2.502 2.461 2.521 . 0 0 "[ . 1 .]" 1
88 1 7 ILE H 1 7 ILE MD . . 3.630 2.062 1.980 2.246 . 0 0 "[ . 1 .]" 1
89 1 8 LYS H 1 8 LYS QD . . 4.250 4.165 4.142 4.218 . 0 0 "[ . 1 .]" 1
90 1 8 LYS QB 1 9 ASP H . . 3.760 3.520 3.507 3.539 . 0 0 "[ . 1 .]" 1
91 1 8 LYS QG 1 9 ASP H . . 4.380 2.035 2.010 2.076 . 0 0 "[ . 1 .]" 1
92 1 8 LYS QD 1 9 ASP H . . 5.070 3.002 2.847 3.210 . 0 0 "[ . 1 .]" 1
93 1 9 ASP HB3 1 10 PHE QD . . 5.370 3.694 3.480 4.001 . 0 0 "[ . 1 .]" 1
94 1 9 ASP HB2 1 10 PHE QD . . 5.500 5.365 5.164 5.497 . 0 0 "[ . 1 .]" 1
95 1 12 ARG H 1 12 ARG QD . . 4.340 3.431 1.967 4.337 . 0 0 "[ . 1 .]" 1
96 1 9 ASP H 1 10 PHE H . . 5.500 2.288 2.251 2.314 . 0 0 "[ . 1 .]" 1
97 1 7 ILE H 1 9 ASP H . . 5.500 3.727 3.551 3.949 . 0 0 "[ . 1 .]" 1
98 1 5 GLN H 1 7 ILE H . . 5.500 4.264 4.067 4.563 . 0 0 "[ . 1 .]" 1
99 1 6 ARG H 1 8 LYS H . . 5.500 4.274 4.033 4.402 . 0 0 "[ . 1 .]" 1
100 1 11 LEU H 1 12 ARG H . . 5.500 4.598 4.552 4.629 . 0 0 "[ . 1 .]" 1
101 1 2 ARG H 1 4 VAL H . . 5.500 5.512 5.460 5.554 0.054 14 0 "[ . 1 .]" 1
102 1 7 ILE HA 1 9 ASP H . . 5.120 4.060 3.977 4.112 . 0 0 "[ . 1 .]" 1
103 1 2 ARG H 1 3 ILE HA . . 5.500 5.255 5.165 5.504 0.004 12 0 "[ . 1 .]" 1
104 1 6 ARG HA 1 9 ASP H . . 4.370 3.995 3.827 4.172 . 0 0 "[ . 1 .]" 1
105 1 7 ILE H 1 8 LYS HA . . 5.330 5.169 5.031 5.314 . 0 0 "[ . 1 .]" 1
106 1 5 GLN HA 1 7 ILE H . . 5.430 4.262 3.930 4.862 . 0 0 "[ . 1 .]" 1
107 1 5 GLN HA 1 9 ASP H . . 4.660 3.794 3.581 4.112 . 0 0 "[ . 1 .]" 1
108 1 3 ILE HA 1 6 ARG H . . 4.210 3.379 3.326 3.472 . 0 0 "[ . 1 .]" 1
109 1 2 ARG H 1 3 ILE MG . . 5.410 4.999 4.871 5.235 . 0 0 "[ . 1 .]" 1
110 1 2 ARG H 1 3 ILE HG13 . . 5.500 5.591 5.582 5.618 0.118 12 0 "[ . 1 .]" 1
111 1 5 GLN QG 1 9 ASP H . . 5.500 5.468 5.332 5.529 0.029 11 0 "[ . 1 .]" 1
112 1 8 LYS H 1 9 ASP HB2 . . 5.310 5.050 4.980 5.158 . 0 0 "[ . 1 .]" 1
113 1 8 LYS H 1 9 ASP HB3 . . 5.350 5.252 5.178 5.350 0.000 8 0 "[ . 1 .]" 1
114 1 5 GLN HA 1 8 LYS H . . 4.310 3.783 3.624 4.036 . 0 0 "[ . 1 .]" 1
115 1 3 ILE H 1 5 GLN QG . . 5.500 4.753 4.625 4.840 . 0 0 "[ . 1 .]" 1
116 1 2 ARG QD 1 3 ILE H . . 5.080 3.842 3.580 3.964 . 0 0 "[ . 1 .]" 1
117 1 9 ASP H 1 10 PHE HB3 . . 5.500 5.478 5.421 5.500 0.000 3 0 "[ . 1 .]" 1
118 1 9 ASP H 1 10 PHE HB2 . . 4.930 4.059 4.027 4.086 . 0 0 "[ . 1 .]" 1
119 1 12 ARG H 1 12 ARG HB2 . . 3.680 2.917 2.137 3.679 . 0 0 "[ . 1 .]" 1
120 1 12 ARG H 1 12 ARG HB3 . . 3.680 3.419 2.671 3.664 . 0 0 "[ . 1 .]" 1
121 1 12 ARG H 1 12 ARG HG2 . . 4.040 3.211 2.046 4.036 . 0 0 "[ . 1 .]" 1
122 1 12 ARG H 1 12 ARG HG3 . . 4.040 3.077 2.024 4.040 . 0 0 "[ . 1 .]" 1
123 1 6 ARG HA 1 9 ASP HB2 . . 4.530 4.227 3.935 4.501 . 0 0 "[ . 1 .]" 1
124 1 6 ARG HA 1 9 ASP HB3 . . 3.860 3.298 3.170 3.529 . 0 0 "[ . 1 .]" 1
125 1 2 ARG H 1 5 GLN QG . . 5.500 5.258 5.088 5.500 . 15 0 "[ . 1 .]" 1
126 1 3 ILE HB 1 7 ILE H . . 5.170 4.865 4.402 5.175 0.005 13 0 "[ . 1 .]" 1
127 1 6 ARG HB2 1 7 ILE H . . 3.840 2.745 2.293 2.971 . 0 0 "[ . 1 .]" 1
128 1 7 ILE MD 1 8 LYS H . . 5.050 3.471 3.422 3.593 . 0 0 "[ . 1 .]" 1
129 1 9 ASP H 1 11 LEU QD . . 4.860 4.323 3.715 4.858 . 0 0 "[ . 1 .]" 1
130 1 6 ARG QD 1 7 ILE H . . 5.500 4.925 4.161 5.282 . 0 0 "[ . 1 .]" 1
131 1 7 ILE H 1 10 PHE HB2 . . 5.500 4.442 4.399 4.479 . 0 0 "[ . 1 .]" 1
132 1 2 ARG HA 1 4 VAL H . . 4.860 3.361 3.356 3.364 . 0 0 "[ . 1 .]" 1
133 1 5 GLN H 1 6 ARG HA . . 5.380 5.152 5.050 5.209 . 0 0 "[ . 1 .]" 1
134 1 2 ARG HA 1 5 GLN H . . 5.200 5.173 5.056 5.234 0.034 15 0 "[ . 1 .]" 1
135 1 6 ARG HA 1 10 PHE QE . . 4.850 4.782 4.650 4.859 0.009 8 0 "[ . 1 .]" 1
136 1 6 ARG HA 1 10 PHE QD . . 4.320 3.775 3.554 3.848 . 0 0 "[ . 1 .]" 1
137 1 6 ARG HA 1 6 ARG HE . . 4.760 4.032 2.010 4.733 . 0 0 "[ . 1 .]" 1
138 1 10 PHE HA 1 10 PHE QE . . 4.390 4.215 4.181 4.422 0.032 8 0 "[ . 1 .]" 1
139 1 10 PHE HA 1 10 PHE QD . . 3.590 2.396 2.307 2.991 . 0 0 "[ . 1 .]" 1
140 1 6 ARG HB3 1 10 PHE QE . . 4.660 4.280 3.853 4.587 . 0 0 "[ . 1 .]" 1
141 1 11 LEU HA 1 11 LEU HG . . 3.740 2.892 2.187 3.658 . 0 0 "[ . 1 .]" 1
142 1 1 LYS HA 1 1 LYS QD . . 3.450 2.537 1.961 3.365 . 0 0 "[ . 1 .]" 1
143 1 6 ARG HA 1 6 ARG QD . . 3.220 2.283 2.007 2.995 . 0 0 "[ . 1 .]" 1
144 1 8 LYS HA 1 8 LYS QD . . 3.760 3.617 3.563 3.686 . 0 0 "[ . 1 .]" 1
145 1 7 ILE HA 1 7 ILE MD . . 4.110 3.351 3.217 3.410 . 0 0 "[ . 1 .]" 1
146 1 3 ILE HA 1 3 ILE HG13 . . 3.720 3.576 3.572 3.579 . 0 0 "[ . 1 .]" 1
147 1 8 LYS QB 1 9 ASP HB2 . . 4.930 4.848 4.815 4.883 . 0 0 "[ . 1 .]" 1
148 1 8 LYS QD 1 9 ASP HB2 . . 4.470 2.625 2.512 3.235 . 0 0 "[ . 1 .]" 1
149 1 4 VAL HA 1 7 ILE HB . . 3.630 3.306 3.058 3.635 0.005 13 0 "[ . 1 .]" 1
150 1 4 VAL HA 1 6 ARG HB2 . . 5.480 4.771 4.669 4.864 . 0 0 "[ . 1 .]" 1
151 1 4 VAL HA 1 8 LYS QB . . 5.500 4.728 4.246 4.958 . 0 0 "[ . 1 .]" 1
152 1 4 VAL HA 1 8 LYS QG . . 5.100 4.784 4.477 4.938 . 0 0 "[ . 1 .]" 1
153 1 3 ILE HA 1 6 ARG HB2 . . 3.870 3.795 3.481 3.872 0.002 15 0 "[ . 1 .]" 1
154 1 7 ILE HA 1 10 PHE HB2 . . 5.500 2.075 1.998 2.113 . 0 0 "[ . 1 .]" 1
155 1 7 ILE HA 1 10 PHE HB3 . . 5.500 3.417 3.291 3.483 . 0 0 "[ . 1 .]" 1
156 1 5 GLN HA 1 8 LYS QB . . 3.830 3.680 3.626 3.765 . 0 0 "[ . 1 .]" 1
157 1 5 GLN HA 1 8 LYS QG . . 3.570 1.933 1.899 1.954 . 0 0 "[ . 1 .]" 1
158 1 5 GLN HA 1 8 LYS QD . . 4.770 3.402 3.126 3.753 . 0 0 "[ . 1 .]" 1
159 1 4 VAL MG2 1 5 GLN HA . . 5.390 3.689 3.109 5.348 . 0 0 "[ . 1 .]" 1
160 1 4 VAL MG1 1 5 GLN HA . . 5.390 4.360 3.205 5.404 0.014 7 0 "[ . 1 .]" 1
161 1 8 LYS HA 1 11 LEU QD . . 3.350 2.606 1.954 3.287 . 0 0 "[ . 1 .]" 1
162 1 10 PHE HB3 1 11 LEU QD . . 4.200 3.549 3.035 3.890 . 0 0 "[ . 1 .]" 1
163 1 4 VAL MG2 1 5 GLN QG . . 5.180 4.297 3.287 5.127 . 0 0 "[ . 1 .]" 1
164 1 4 VAL MG1 1 5 GLN QG . . 5.180 4.412 3.141 5.182 0.002 8 0 "[ . 1 .]" 1
165 1 8 LYS QG 1 9 ASP HB2 . . 3.400 3.001 2.920 3.057 . 0 0 "[ . 1 .]" 1
166 1 4 VAL HA 1 5 GLN HA . . 5.500 4.779 4.736 4.801 . 0 0 "[ . 1 .]" 1
167 1 3 ILE HA 1 4 VAL HA . . 5.500 4.843 4.796 4.867 . 0 0 "[ . 1 .]" 1
168 1 2 ARG HA 1 3 ILE HA . . 5.500 4.398 4.397 4.399 . 0 0 "[ . 1 .]" 1
169 1 7 ILE HB 1 8 LYS HA . . 4.250 4.181 4.167 4.228 . 0 0 "[ . 1 .]" 1
170 1 8 LYS HA 1 11 LEU QB . . 4.800 4.089 3.407 4.801 0.001 11 0 "[ . 1 .]" 1
171 1 4 VAL HA 1 5 GLN QG . . 5.500 5.007 4.927 5.084 . 0 0 "[ . 1 .]" 1
172 1 3 ILE HA 1 5 GLN QG . . 5.500 3.113 2.986 3.491 . 0 0 "[ . 1 .]" 1
173 1 2 ARG QD 1 5 GLN QG . . 5.500 5.443 5.285 5.517 0.017 14 0 "[ . 1 .]" 1
174 1 3 ILE HG13 1 4 VAL HA . . 5.500 5.467 5.447 5.506 0.006 13 0 "[ . 1 .]" 1
175 1 2 ARG QD 1 3 ILE HG13 . . 5.500 5.240 5.028 5.481 . 0 0 "[ . 1 .]" 1
176 1 2 ARG HB3 1 2 ARG QD . . 3.460 2.299 2.055 3.333 . 0 0 "[ . 1 .]" 1
177 1 2 ARG HB2 1 2 ARG QD . . 3.460 3.168 2.279 3.393 . 0 0 "[ . 1 .]" 1
178 1 6 ARG HB3 1 6 ARG QD . . 3.680 2.485 2.217 3.285 . 0 0 "[ . 1 .]" 1
179 1 5 GLN QG 1 6 ARG HA . . 5.280 3.440 3.278 3.582 . 0 0 "[ . 1 .]" 1
180 1 2 ARG HA 1 5 GLN QG . . 5.500 5.195 4.876 5.410 . 0 0 "[ . 1 .]" 1
181 1 7 ILE HB 1 7 ILE MD . . 3.380 2.097 2.067 2.151 . 0 0 "[ . 1 .]" 1
182 1 6 ARG HB2 1 7 ILE MD . . 3.630 2.304 2.278 2.471 . 0 0 "[ . 1 .]" 1
183 1 8 LYS H 1 9 ASP HA . . 5.500 5.367 5.354 5.378 . 0 0 "[ . 1 .]" 1
184 1 4 VAL HA 1 4 VAL MG1 . . 3.210 2.698 2.315 3.204 . 0 0 "[ . 1 .]" 1
185 1 3 ILE MD 1 4 VAL HA . . 3.670 2.795 2.766 2.846 . 0 0 "[ . 1 .]" 1
186 1 3 ILE MD 1 6 ARG HB2 . . 4.560 4.474 4.420 4.573 0.013 11 0 "[ . 1 .]" 1
187 1 3 ILE MD 1 7 ILE HB . . 5.500 4.904 4.501 5.280 . 0 0 "[ . 1 .]" 1
188 1 3 ILE MG 1 6 ARG HB2 . . 4.560 3.909 3.772 4.019 . 0 0 "[ . 1 .]" 1
189 1 4 VAL HA 1 7 ILE MD . . 3.680 2.100 1.966 2.445 . 0 0 "[ . 1 .]" 1
190 1 3 ILE HB 1 7 ILE MD . . 4.190 2.935 2.672 3.083 . 0 0 "[ . 1 .]" 1
191 1 11 LEU HA 1 11 LEU QD . . 3.410 3.120 2.873 3.335 . 0 0 "[ . 1 .]" 1
192 1 2 ARG HA 1 3 ILE MG . . 4.600 4.346 4.296 4.401 . 0 0 "[ . 1 .]" 1
193 1 11 LEU QD 1 12 ARG HA . . 5.180 4.705 4.032 5.179 . 0 0 "[ . 1 .]" 1
194 1 11 LEU HA 1 12 ARG HA . . 4.450 4.372 4.297 4.436 . 0 0 "[ . 1 .]" 1
195 1 10 PHE HA 1 11 LEU HA . . 4.850 4.732 4.645 4.820 . 0 0 "[ . 1 .]" 1
196 1 6 ARG HA 1 7 ILE HA . . 4.740 4.686 4.625 4.748 0.008 8 0 "[ . 1 .]" 1
197 1 2 ARG H 1 2 ARG HE . . 5.500 5.094 4.264 5.509 0.009 11 0 "[ . 1 .]" 1
198 1 1 LYS QB 1 1 LYS QD . . 2.690 2.267 2.022 2.512 . 0 0 "[ . 1 .]" 1
199 1 1 LYS QB 1 1 LYS QE . . 4.140 3.274 2.223 3.785 . 0 0 "[ . 1 .]" 1
200 1 1 LYS QB 1 2 ARG H . . 3.560 2.832 2.179 3.554 . 0 0 "[ . 1 .]" 1
201 1 2 ARG H 1 2 ARG QB . . 3.210 2.245 2.043 2.386 . 0 0 "[ . 1 .]" 1
202 1 2 ARG H 1 4 VAL QG . . 5.440 5.166 5.009 5.500 0.060 15 0 "[ . 1 .]" 1
203 1 2 ARG HA 1 2 ARG QG . . 3.420 2.526 2.357 2.690 . 0 0 "[ . 1 .]" 1
204 1 2 ARG QB 1 2 ARG QD . . 2.950 2.140 2.033 2.349 . 0 0 "[ . 1 .]" 1
205 1 2 ARG QB 1 2 ARG HE . . 3.720 3.403 2.518 3.727 0.007 11 0 "[ . 1 .]" 1
206 1 2 ARG QB 1 3 ILE MD . . 5.340 4.326 4.212 4.612 . 0 0 "[ . 1 .]" 1
207 1 2 ARG QB 1 4 VAL QG . . 3.770 2.433 2.155 3.034 . 0 0 "[ . 1 .]" 1
208 1 2 ARG HE 1 2 ARG QG . . 3.430 2.477 2.105 3.120 . 0 0 "[ . 1 .]" 1
209 1 2 ARG QG 1 3 ILE H . . 4.690 4.308 3.422 4.592 . 0 0 "[ . 1 .]" 1
210 1 3 ILE H 1 4 VAL QG . . 4.340 3.357 3.051 3.814 . 0 0 "[ . 1 .]" 1
211 1 3 ILE MD 1 4 VAL QG . . 3.530 2.712 2.177 3.397 . 0 0 "[ . 1 .]" 1
212 1 4 VAL H 1 4 VAL QG . . 3.250 1.956 1.822 2.141 . 0 0 "[ . 1 .]" 1
213 1 4 VAL QG 1 5 GLN HA . . 3.970 3.216 3.022 3.758 . 0 0 "[ . 1 .]" 1
214 1 4 VAL QG 1 5 GLN QG . . 4.530 3.525 3.111 4.447 . 0 0 "[ . 1 .]" 1
215 1 5 GLN H 1 5 GLN QB . . 3.520 2.563 2.476 2.644 . 0 0 "[ . 1 .]" 1
216 1 5 GLN HA 1 5 GLN QE . . 5.340 4.701 4.265 5.205 . 0 0 "[ . 1 .]" 1
217 1 5 GLN QB 1 6 ARG H . . 4.070 3.616 3.571 3.757 . 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 8
_Distance_constraint_stats_list.Viol_count 120
_Distance_constraint_stats_list.Viol_total 562.673
_Distance_constraint_stats_list.Viol_max 0.509
_Distance_constraint_stats_list.Viol_rms 0.1578
_Distance_constraint_stats_list.Viol_average_all_restraints 0.3126
_Distance_constraint_stats_list.Viol_average_violations_only 0.3126
_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 3 ILE 7.725 0.504 11 3 "[ . 1+ *-.]"
1 4 VAL 8.558 0.505 14 1 "[ . 1 +.]"
1 6 ARG 7.725 0.504 11 3 "[ . 1+ *-.]"
1 7 ILE 21.229 0.509 10 9 "[ ***** +* - *]"
1 8 LYS 8.558 0.505 14 1 "[ . 1 +.]"
1 10 PHE 7.321 0.502 8 1 "[ . + 1 .]"
1 11 LEU 13.908 0.509 10 8 "[ **** +* - *]"
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 VAL O 1 8 LYS H . . 1.700 2.014 1.825 2.205 0.505 14 1 "[ . 1 +.]" 2
2 1 4 VAL O 1 8 LYS N . . 2.700 2.957 2.750 3.151 0.451 14 0 "[ . 1 .]" 2
3 1 3 ILE O 1 6 ARG H . . 1.700 2.030 1.933 2.204 0.504 11 3 "[ . 1+ *-.]" 2
4 1 3 ILE O 1 6 ARG N . . 2.700 2.885 2.796 3.071 0.371 13 0 "[ . 1 .]" 2
5 1 7 ILE O 1 10 PHE H . . 1.700 2.134 2.094 2.202 0.502 8 1 "[ . + 1 .]" 2
6 1 7 ILE O 1 10 PHE N . . 2.700 2.754 2.746 2.777 0.077 8 0 "[ . 1 .]" 2
7 1 7 ILE O 1 11 LEU H . . 1.700 2.199 2.159 2.209 0.509 10 8 "[ **** +* - *]" 2
8 1 7 ILE O 1 11 LEU N . . 2.700 3.128 3.025 3.149 0.449 7 0 "[ . 1 .]" 2
stop_
save_
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