Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
539194 | 2lew RC | 17731 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2lew
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 199
_Distance_constraint_stats_list.Viol_count 355
_Distance_constraint_stats_list.Viol_total 452.525
_Distance_constraint_stats_list.Viol_max 0.396
_Distance_constraint_stats_list.Viol_rms 0.0254
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0057
_Distance_constraint_stats_list.Viol_average_violations_only 0.0637
_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 3 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 4 CYS 1.260 0.156 17 0 "[ . 1 . 2]"
1 5 TYR 5.526 0.156 17 0 "[ . 1 . 2]"
1 6 CYS 6.847 0.195 17 0 "[ . 1 . 2]"
1 7 ARG 3.813 0.143 16 0 "[ . 1 . 2]"
1 8 LYS 3.839 0.253 16 0 "[ . 1 . 2]"
1 9 GLY 3.008 0.253 16 0 "[ . 1 . 2]"
1 10 HIS 0.103 0.090 19 0 "[ . 1 . 2]"
1 11 CYS 1.654 0.189 4 0 "[ . 1 . 2]"
1 12 LYS 1.812 0.189 4 0 "[ . 1 . 2]"
1 13 ARG 0.046 0.046 20 0 "[ . 1 . 2]"
1 15 GLY 0.191 0.072 2 0 "[ . 1 . 2]"
1 16 ARG 0.579 0.127 4 0 "[ . 1 . 2]"
1 17 VAL 1.516 0.127 4 0 "[ . 1 . 2]"
1 18 ARG 0.982 0.130 3 0 "[ . 1 . 2]"
1 19 GLY 1.151 0.119 9 0 "[ . 1 . 2]"
1 20 THR 0.796 0.097 8 0 "[ . 1 . 2]"
1 21 CYS 3.809 0.305 16 0 "[ . 1 . 2]"
1 22 GLY 1.981 0.396 14 0 "[ . 1 . 2]"
1 23 ILE 1.332 0.396 14 0 "[ . 1 . 2]"
1 24 ARG 1.011 0.239 14 0 "[ . 1 . 2]"
1 25 PHE 1.892 0.239 14 0 "[ . 1 . 2]"
1 26 LEU 0.412 0.043 6 0 "[ . 1 . 2]"
1 27 TYR 0.525 0.043 6 0 "[ . 1 . 2]"
1 28 CYS 0.768 0.130 3 0 "[ . 1 . 2]"
1 29 CYS 0.329 0.103 15 0 "[ . 1 . 2]"
1 30 PRO 0.070 0.029 20 0 "[ . 1 . 2]"
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 16 ARG HA 1 17 VAL H 2.315 . 2.830 2.344 2.082 2.852 0.022 20 0 "[ . 1 . 2]" 1
2 1 17 VAL HA 1 18 ARG H 2.195 . 2.590 2.145 2.089 2.240 . 0 0 "[ . 1 . 2]" 1
3 1 17 VAL HB 1 18 ARG H 3.000 . 4.200 3.859 2.952 4.153 . 0 0 "[ . 1 . 2]" 1
4 1 3 LEU HA 1 4 CYS H 2.380 . 2.960 2.349 2.130 2.899 . 0 0 "[ . 1 . 2]" 1
5 1 5 TYR HA 1 6 CYS H 2.505 . 3.210 2.130 2.043 2.214 . 0 0 "[ . 1 . 2]" 1
6 1 5 TYR HB3 1 6 CYS H 2.985 . 4.170 3.841 3.640 4.038 . 0 0 "[ . 1 . 2]" 1
7 1 5 TYR HB2 1 6 CYS H 3.480 . 5.160 2.974 2.772 3.300 . 0 0 "[ . 1 . 2]" 1
8 1 20 THR HB 1 21 CYS H 2.395 . 2.990 2.957 2.587 3.072 0.082 1 0 "[ . 1 . 2]" 1
9 1 20 THR HA 1 21 CYS H 2.270 . 2.740 2.221 2.159 2.375 . 0 0 "[ . 1 . 2]" 1
10 1 7 ARG H 1 26 LEU H 2.625 . 3.450 3.255 2.951 3.466 0.016 19 0 "[ . 1 . 2]" 1
11 1 16 ARG H 1 17 VAL H 3.060 . 4.320 3.821 2.438 4.447 0.127 4 0 "[ . 1 . 2]" 1
12 1 18 ARG H 1 19 GLY H 2.535 . 3.270 2.001 1.786 2.194 0.014 7 0 "[ . 1 . 2]" 1
13 1 26 LEU HA 1 27 TYR H 2.130 . 2.460 2.160 2.113 2.230 . 0 0 "[ . 1 . 2]" 1
14 1 4 CYS HB3 1 5 TYR H 2.335 . 2.870 2.530 2.338 2.797 . 0 0 "[ . 1 . 2]" 1
15 1 4 CYS HA 1 5 TYR H 2.180 . 2.560 2.392 2.273 2.467 . 0 0 "[ . 1 . 2]" 1
16 1 28 CYS HA 1 29 CYS H 2.210 . 2.620 2.243 2.180 2.320 . 0 0 "[ . 1 . 2]" 1
17 1 28 CYS HB3 1 29 CYS H 2.905 . 4.010 2.831 2.582 3.047 . 0 0 "[ . 1 . 2]" 1
18 1 25 PHE HA 1 26 LEU H 2.195 . 2.590 2.229 2.166 2.376 . 0 0 "[ . 1 . 2]" 1
19 1 25 PHE HB2 1 26 LEU H 3.230 . 4.660 4.192 3.863 4.368 . 0 0 "[ . 1 . 2]" 1
20 1 24 ARG HA 1 25 PHE H 2.520 . 3.240 2.937 2.633 3.479 0.239 14 0 "[ . 1 . 2]" 1
21 1 8 LYS H 1 9 GLY H 3.045 . 4.290 3.608 2.465 4.543 0.253 16 0 "[ . 1 . 2]" 1
22 1 24 ARG H 1 25 PHE H 3.370 . 4.940 2.688 1.646 3.422 0.154 12 0 "[ . 1 . 2]" 1
23 1 26 LEU HB2 1 27 TYR H 2.985 . 4.170 4.171 3.992 4.213 0.043 6 0 "[ . 1 . 2]" 1
24 1 26 LEU HB3 1 27 TYR H 2.520 . 3.240 3.092 2.813 3.224 . 0 0 "[ . 1 . 2]" 1
25 1 8 LYS HB2 1 9 GLY H 3.090 . 4.380 4.291 3.773 4.597 0.217 17 0 "[ . 1 . 2]" 1
26 1 8 LYS HA 1 9 GLY H 2.580 . 3.360 2.604 2.094 3.507 0.147 7 0 "[ . 1 . 2]" 1
27 1 6 CYS HA 1 7 ARG H 2.180 . 2.560 2.186 2.144 2.219 . 0 0 "[ . 1 . 2]" 1
28 1 6 CYS HA 1 28 CYS H 2.795 . 3.790 3.342 2.374 3.821 0.031 17 0 "[ . 1 . 2]" 1
29 1 27 TYR H 1 28 CYS H 3.340 . 4.880 4.232 3.961 4.444 . 0 0 "[ . 1 . 2]" 1
30 1 4 CYS HB2 1 5 TYR H 2.640 . 3.480 3.543 3.475 3.636 0.156 17 0 "[ . 1 . 2]" 1
31 1 21 CYS H 1 25 PHE H 2.905 . 4.010 3.859 3.230 4.056 0.046 6 0 "[ . 1 . 2]" 1
32 1 26 LEU H 1 27 TYR H 3.295 . 4.790 4.452 4.372 4.527 . 0 0 "[ . 1 . 2]" 1
33 1 19 GLY H 1 27 TYR H 3.090 . 4.380 3.385 3.230 3.734 . 0 0 "[ . 1 . 2]" 1
34 1 21 CYS H 1 25 PHE HB2 2.905 . 4.010 3.608 2.924 4.054 0.044 12 0 "[ . 1 . 2]" 1
35 1 17 VAL HB 1 19 GLY H 3.170 . 4.540 4.396 3.453 4.659 0.119 9 0 "[ . 1 . 2]" 1
36 1 6 CYS HB3 1 7 ARG H 3.060 . 4.320 4.282 4.166 4.387 0.067 16 0 "[ . 1 . 2]" 1
37 1 6 CYS HB2 1 7 ARG H 3.060 . 4.320 4.110 3.116 4.376 0.056 17 0 "[ . 1 . 2]" 1
38 1 18 ARG H 1 28 CYS HA 2.795 . 3.790 2.295 1.826 2.777 . 0 0 "[ . 1 . 2]" 1
39 1 8 LYS HA 1 26 LEU H 2.795 . 3.790 3.097 2.653 3.583 . 0 0 "[ . 1 . 2]" 1
40 1 25 PHE HB3 1 26 LEU H 3.495 . 5.190 3.043 2.544 3.357 . 0 0 "[ . 1 . 2]" 1
41 1 6 CYS HA 1 27 TYR HA 2.380 . 2.960 2.297 1.779 2.802 0.021 9 0 "[ . 1 . 2]" 1
42 1 17 VAL HA 1 28 CYS HA 2.505 . 3.210 2.223 1.781 2.639 0.019 18 0 "[ . 1 . 2]" 1
43 1 8 LYS HA 1 25 PHE HA 2.440 . 3.080 2.215 1.818 3.072 . 0 0 "[ . 1 . 2]" 1
44 1 20 THR HA 1 27 TYR H 2.410 . 3.020 2.726 2.060 3.037 0.017 3 0 "[ . 1 . 2]" 1
45 1 21 CYS H 1 26 LEU HA 2.705 . 3.610 2.800 2.286 3.590 . 0 0 "[ . 1 . 2]" 1
46 1 7 ARG H 1 27 TYR HA 3.000 . 4.200 3.435 3.087 3.962 . 0 0 "[ . 1 . 2]" 1
47 1 21 CYS H 1 25 PHE HB3 3.260 . 4.720 3.582 2.645 4.274 . 0 0 "[ . 1 . 2]" 1
48 1 5 TYR HA 1 6 CYS HA 2.985 . 4.170 4.303 4.272 4.325 0.155 14 0 "[ . 1 . 2]" 1
49 1 27 TYR HA 1 28 CYS H 2.180 . 2.560 2.192 2.157 2.265 . 0 0 "[ . 1 . 2]" 1
50 1 18 ARG QG 1 27 TYR QD 4.555 . 7.310 3.994 2.636 6.008 . 0 0 "[ . 1 . 2]" 1
51 1 5 TYR QD 1 7 ARG HB3 4.365 . 6.930 4.871 4.398 5.599 . 0 0 "[ . 1 . 2]" 1
52 1 5 TYR QE 1 7 ARG HB3 4.175 . 6.550 5.424 5.023 6.565 0.015 7 0 "[ . 1 . 2]" 1
53 1 5 TYR QD 1 7 ARG HB2 4.365 . 6.930 3.935 2.963 4.817 . 0 0 "[ . 1 . 2]" 1
54 1 5 TYR QE 1 7 ARG HB2 4.175 . 6.550 4.459 3.655 5.291 . 0 0 "[ . 1 . 2]" 1
55 1 29 CYS HB3 1 30 PRO HD3 3.090 . 4.380 3.972 3.394 4.386 0.006 3 0 "[ . 1 . 2]" 1
56 1 5 TYR QE 1 7 ARG HD2 4.145 . 6.490 5.336 4.255 6.522 0.032 16 0 "[ . 1 . 2]" 1
57 1 5 TYR QE 1 7 ARG HD3 4.145 . 6.490 4.365 2.877 5.883 . 0 0 "[ . 1 . 2]" 1
58 1 5 TYR HA 1 7 ARG HD2 3.540 . 5.280 5.217 4.171 5.410 0.130 11 0 "[ . 1 . 2]" 1
59 1 5 TYR HA 1 7 ARG HD3 3.540 . 5.280 5.275 4.962 5.368 0.088 18 0 "[ . 1 . 2]" 1
60 1 5 TYR QE 1 30 PRO HD2 4.715 . 7.630 4.586 4.038 5.246 . 0 0 "[ . 1 . 2]" 1
61 1 5 TYR QE 1 12 LYS HG3 4.715 . 7.630 4.707 2.859 6.837 . 0 0 "[ . 1 . 2]" 1
62 1 4 CYS HA 1 5 TYR QD 4.285 . 6.770 4.082 3.480 4.556 . 0 0 "[ . 1 . 2]" 1
63 1 19 GLY H 1 27 TYR HB3 3.570 . 5.340 2.861 2.395 3.259 . 0 0 "[ . 1 . 2]" 1
64 1 8 LYS HB3 1 25 PHE QE 4.370 . 6.940 4.090 3.740 4.318 . 0 0 "[ . 1 . 2]" 1
65 1 8 LYS HB3 1 25 PHE HZ 3.140 . 4.480 4.450 3.836 4.564 0.084 19 0 "[ . 1 . 2]" 1
66 1 8 LYS HB2 1 25 PHE HZ 3.400 . 5.000 3.158 2.860 3.442 . 0 0 "[ . 1 . 2]" 1
67 1 8 LYS HB2 1 25 PHE QE 4.585 . 7.370 2.849 2.396 3.186 . 0 0 "[ . 1 . 2]" 1
68 1 8 LYS HA 1 25 PHE QD 4.555 . 7.310 3.446 3.121 3.783 . 0 0 "[ . 1 . 2]" 1
69 1 16 ARG QG 1 29 CYS H 3.870 . 5.940 4.533 2.668 5.298 . 0 0 "[ . 1 . 2]" 1
70 1 6 CYS HB2 1 27 TYR QD 4.720 . 7.640 2.792 2.266 3.903 . 0 0 "[ . 1 . 2]" 1
71 1 18 ARG QB 1 27 TYR QD 4.970 . 8.140 2.962 2.281 4.504 . 0 0 "[ . 1 . 2]" 1
72 1 4 CYS HB3 1 27 TYR QE 4.330 . 6.860 3.529 2.952 4.253 . 0 0 "[ . 1 . 2]" 1
73 1 4 CYS HB2 1 27 TYR QE 4.375 . 6.950 2.920 2.544 3.374 . 0 0 "[ . 1 . 2]" 1
74 1 29 CYS HA 1 30 PRO HD2 2.255 . 2.710 2.354 2.013 2.739 0.029 20 0 "[ . 1 . 2]" 1
75 1 29 CYS HA 1 30 PRO HD3 2.255 . 2.710 2.146 1.801 2.439 . 0 0 "[ . 1 . 2]" 1
76 1 29 CYS HB3 1 30 PRO HD2 3.090 . 4.380 2.970 2.347 3.717 . 0 0 "[ . 1 . 2]" 1
77 1 7 ARG HD2 1 12 LYS HG3 3.650 . 5.500 5.165 4.179 5.564 0.064 20 0 "[ . 1 . 2]" 1
78 1 7 ARG HD3 1 12 LYS HG3 3.650 . 5.500 4.044 2.888 5.457 . 0 0 "[ . 1 . 2]" 1
79 1 21 CYS QB 1 27 TYR HB2 4.025 . 6.250 2.430 1.871 3.835 . 0 0 "[ . 1 . 2]" 1
80 1 18 ARG QG 1 29 CYS HB2 3.205 . 4.610 3.737 1.956 4.713 0.103 15 0 "[ . 1 . 2]" 1
81 1 20 THR MG 1 21 CYS H 3.745 . 5.690 3.582 3.496 3.740 . 0 0 "[ . 1 . 2]" 1
82 1 17 VAL MG2 1 18 ARG H 4.165 . 6.530 3.469 2.087 4.203 . 0 0 "[ . 1 . 2]" 1
83 1 17 VAL MG2 1 27 TYR H 4.135 . 6.470 4.631 2.652 6.348 . 0 0 "[ . 1 . 2]" 1
84 1 10 HIS HA 1 26 LEU MD2 3.685 . 5.570 2.756 1.804 4.301 . 0 0 "[ . 1 . 2]" 1
85 1 10 HIS HA 1 26 LEU MD1 3.685 . 5.570 3.535 1.800 5.212 0.000 3 0 "[ . 1 . 2]" 1
86 1 22 GLY HA3 1 23 ILE H 2.440 . 3.080 2.236 2.119 2.510 . 0 0 "[ . 1 . 2]" 1
87 1 22 GLY HA2 1 23 ILE H 2.440 . 3.080 3.080 2.729 3.476 0.396 14 0 "[ . 1 . 2]" 1
88 1 21 CYS QB 1 22 GLY H 3.175 . 4.550 3.751 2.121 4.019 . 0 0 "[ . 1 . 2]" 1
89 1 21 CYS HA 1 22 GLY H 2.285 . 2.770 2.699 2.163 3.075 0.305 16 0 "[ . 1 . 2]" 1
90 1 19 GLY HA2 1 20 THR H 2.335 . 2.870 2.763 2.541 2.967 0.097 8 0 "[ . 1 . 2]" 1
91 1 19 GLY HA3 1 20 THR H 2.335 . 2.870 2.384 2.178 2.584 . 0 0 "[ . 1 . 2]" 1
92 1 12 LYS HA 1 13 ARG H 2.315 . 2.830 2.330 2.101 2.876 0.046 20 0 "[ . 1 . 2]" 1
93 1 11 CYS HA 1 12 LYS H 2.270 . 2.740 2.528 2.160 2.929 0.189 4 0 "[ . 1 . 2]" 1
94 1 3 LEU H 1 4 CYS H 3.650 . 5.500 3.999 2.526 4.604 . 0 0 "[ . 1 . 2]" 1
95 1 10 HIS HA 1 11 CYS H 2.350 . 2.900 2.433 2.130 2.990 0.090 19 0 "[ . 1 . 2]" 1
96 1 11 CYS HB3 1 12 LYS H 2.350 . 2.900 2.403 1.782 2.966 0.066 7 0 "[ . 1 . 2]" 1
97 1 7 ARG HB3 1 8 LYS H 3.650 . 5.500 3.000 2.746 3.300 . 0 0 "[ . 1 . 2]" 1
98 1 7 ARG HB2 1 8 LYS H 3.650 . 5.500 3.980 3.700 4.211 . 0 0 "[ . 1 . 2]" 1
99 1 23 ILE HA 1 24 ARG H 2.255 . 2.710 2.221 2.092 2.823 0.113 8 0 "[ . 1 . 2]" 1
100 1 3 LEU QB 1 4 CYS H 4.090 . 6.380 3.472 2.613 4.048 . 0 0 "[ . 1 . 2]" 1
101 1 5 TYR H 1 28 CYS HA 3.650 . 5.500 4.841 4.545 5.181 . 0 0 "[ . 1 . 2]" 1
102 1 6 CYS HA 1 21 CYS HA 3.650 . 5.500 5.614 5.552 5.695 0.195 17 0 "[ . 1 . 2]" 1
103 1 18 ARG QG 1 19 GLY H 4.090 . 6.380 4.226 3.703 4.863 . 0 0 "[ . 1 . 2]" 1
104 1 8 LYS QE 1 9 GLY H 4.090 . 6.380 5.269 4.387 6.315 . 0 0 "[ . 1 . 2]" 1
105 1 7 ARG QG 1 8 LYS H 4.090 . 6.380 4.476 3.560 4.726 . 0 0 "[ . 1 . 2]" 1
106 1 26 LEU HG 1 27 TYR H 3.650 . 5.500 4.339 3.832 5.129 . 0 0 "[ . 1 . 2]" 1
107 1 8 LYS QG 1 9 GLY H 4.090 . 6.380 3.571 2.238 4.521 . 0 0 "[ . 1 . 2]" 1
108 1 5 TYR QD 1 7 ARG QG 5.160 . 8.520 2.257 1.746 4.103 0.054 18 0 "[ . 1 . 2]" 1
109 1 5 TYR QE 1 7 ARG QG 5.155 . 8.510 3.335 2.640 5.054 . 0 0 "[ . 1 . 2]" 1
110 1 5 TYR QD 1 7 ARG HD3 4.720 . 7.640 3.080 1.792 4.375 0.008 11 0 "[ . 1 . 2]" 1
111 1 5 TYR QD 1 7 ARG HD2 4.720 . 7.640 3.675 2.512 4.741 . 0 0 "[ . 1 . 2]" 1
112 1 5 TYR QE 1 7 ARG HA 4.715 . 7.630 6.507 6.190 7.389 . 0 0 "[ . 1 . 2]" 1
113 1 5 TYR QE 1 12 LYS QE 5.155 . 8.510 5.854 3.888 8.066 . 0 0 "[ . 1 . 2]" 1
114 1 5 TYR QE 1 28 CYS HB3 4.715 . 7.630 3.808 3.027 5.725 . 0 0 "[ . 1 . 2]" 1
115 1 6 CYS HA 1 27 TYR QD 4.720 . 7.640 2.459 2.024 3.431 . 0 0 "[ . 1 . 2]" 1
116 1 27 TYR QD 1 28 CYS H 4.720 . 7.640 3.474 2.933 4.068 . 0 0 "[ . 1 . 2]" 1
117 1 7 ARG H 1 25 PHE QD 4.710 . 7.620 3.859 3.377 4.662 . 0 0 "[ . 1 . 2]" 1
118 1 25 PHE QD 1 26 LEU H 4.710 . 7.620 3.941 3.393 4.445 . 0 0 "[ . 1 . 2]" 1
119 1 8 LYS QG 1 25 PHE QD 5.150 . 8.500 3.747 2.985 4.953 . 0 0 "[ . 1 . 2]" 1
120 1 8 LYS HB2 1 25 PHE QD 4.710 . 7.620 3.466 3.111 3.999 . 0 0 "[ . 1 . 2]" 1
121 1 8 LYS HB3 1 25 PHE QD 4.710 . 7.620 4.756 4.375 5.130 . 0 0 "[ . 1 . 2]" 1
122 1 24 ARG QB 1 25 PHE QD 5.150 . 8.500 3.069 2.140 3.694 . 0 0 "[ . 1 . 2]" 1
123 1 19 GLY H 1 27 TYR HB2 3.650 . 5.500 4.445 4.068 4.770 . 0 0 "[ . 1 . 2]" 1
124 1 8 LYS HA 1 25 PHE QE 4.710 . 7.620 4.173 3.467 4.601 . 0 0 "[ . 1 . 2]" 1
125 1 8 LYS HA 1 25 PHE HZ 3.650 . 5.500 5.125 4.272 5.593 0.093 12 0 "[ . 1 . 2]" 1
126 1 8 LYS QE 1 25 PHE QE 5.150 . 8.500 3.846 2.222 5.513 . 0 0 "[ . 1 . 2]" 1
127 1 8 LYS QE 1 25 PHE HZ 4.090 . 6.380 4.368 2.552 5.879 . 0 0 "[ . 1 . 2]" 1
128 1 24 ARG QB 1 25 PHE QE 5.150 . 8.500 3.837 3.050 4.490 . 0 0 "[ . 1 . 2]" 1
129 1 24 ARG QB 1 25 PHE HZ 4.090 . 6.380 5.875 5.319 6.431 0.051 19 0 "[ . 1 . 2]" 1
130 1 8 LYS QG 1 25 PHE QE 5.150 . 8.500 3.516 2.762 4.473 . 0 0 "[ . 1 . 2]" 1
131 1 8 LYS QG 1 25 PHE HZ 4.090 . 6.380 4.084 2.976 5.203 . 0 0 "[ . 1 . 2]" 1
132 1 16 ARG QG 1 17 VAL H 4.090 . 6.380 4.226 2.845 4.812 . 0 0 "[ . 1 . 2]" 1
133 1 16 ARG QB 1 29 CYS H 4.090 . 6.380 3.424 2.406 4.131 . 0 0 "[ . 1 . 2]" 1
134 1 5 TYR QE 1 12 LYS HG2 4.715 . 7.630 4.587 2.421 6.144 . 0 0 "[ . 1 . 2]" 1
135 1 21 CYS QB 1 27 TYR QD 5.160 . 8.520 3.305 2.468 4.400 . 0 0 "[ . 1 . 2]" 1
136 1 4 CYS HB3 1 27 TYR QD 4.720 . 7.640 4.046 3.666 4.372 . 0 0 "[ . 1 . 2]" 1
137 1 18 ARG QB 1 27 TYR QE 5.155 . 8.510 4.052 3.108 5.071 . 0 0 "[ . 1 . 2]" 1
138 1 18 ARG QG 1 27 TYR QE 5.155 . 8.510 4.365 2.630 6.657 . 0 0 "[ . 1 . 2]" 1
139 1 18 ARG QD 1 27 TYR QE 5.155 . 8.510 5.116 2.101 6.965 . 0 0 "[ . 1 . 2]" 1
140 1 21 CYS QB 1 27 TYR QE 5.155 . 8.510 5.163 3.717 6.146 . 0 0 "[ . 1 . 2]" 1
141 1 18 ARG QD 1 27 TYR QD 5.160 . 8.520 4.820 2.010 6.136 . 0 0 "[ . 1 . 2]" 1
142 1 4 CYS HB2 1 27 TYR QD 4.720 . 7.640 4.183 3.058 4.950 . 0 0 "[ . 1 . 2]" 1
143 1 21 CYS QB 1 25 PHE QD 5.150 . 8.500 3.388 2.267 4.494 . 0 0 "[ . 1 . 2]" 1
144 1 6 CYS HA 1 21 CYS QB 4.090 . 6.380 3.240 3.032 3.772 . 0 0 "[ . 1 . 2]" 1
145 1 22 GLY HA3 1 25 PHE QD 4.710 . 7.620 4.975 3.353 7.112 . 0 0 "[ . 1 . 2]" 1
146 1 7 ARG HA 1 25 PHE QD 4.710 . 7.620 3.483 1.973 4.289 . 0 0 "[ . 1 . 2]" 1
147 1 19 GLY HA3 1 27 TYR QD 4.720 . 7.640 3.821 2.283 4.824 . 0 0 "[ . 1 . 2]" 1
148 1 6 CYS HB3 1 27 TYR QD 4.720 . 7.640 3.678 1.777 4.786 0.023 7 0 "[ . 1 . 2]" 1
149 1 7 ARG HD2 1 12 LYS HG2 3.650 . 5.500 5.046 4.015 5.517 0.017 20 0 "[ . 1 . 2]" 1
150 1 7 ARG HD3 1 12 LYS HG2 3.650 . 5.500 4.066 2.427 5.589 0.089 9 0 "[ . 1 . 2]" 1
151 1 18 ARG QD 1 28 CYS HB3 4.090 . 6.380 6.027 4.583 6.510 0.130 3 0 "[ . 1 . 2]" 1
152 1 8 LYS QG 1 9 GLY HA2 4.090 . 6.380 4.020 3.329 5.143 . 0 0 "[ . 1 . 2]" 1
153 1 5 TYR H 1 27 TYR QD 4.720 . 7.640 4.347 3.835 5.014 . 0 0 "[ . 1 . 2]" 1
154 1 21 CYS H 1 27 TYR HB2 3.650 . 5.500 3.622 3.167 4.251 . 0 0 "[ . 1 . 2]" 1
155 1 22 GLY HA2 1 25 PHE QD 4.710 . 7.620 6.237 4.667 7.690 0.070 8 0 "[ . 1 . 2]" 1
156 1 19 GLY HA2 1 27 TYR QD 4.720 . 7.640 5.237 3.944 6.082 . 0 0 "[ . 1 . 2]" 1
157 1 5 TYR QD 1 7 ARG H 4.720 . 7.640 4.145 3.560 4.673 . 0 0 "[ . 1 . 2]" 1
158 1 4 CYS HA 1 5 TYR QE 4.715 . 7.630 4.913 4.553 5.484 . 0 0 "[ . 1 . 2]" 1
159 1 5 TYR QD 1 12 LYS QE 5.160 . 8.520 6.401 4.057 8.523 0.003 6 0 "[ . 1 . 2]" 1
160 1 5 TYR QE 1 28 CYS HB2 4.715 . 7.630 2.515 1.799 4.067 0.001 18 0 "[ . 1 . 2]" 1
161 1 5 TYR QE 1 30 PRO HD3 4.715 . 7.630 3.280 2.471 4.071 . 0 0 "[ . 1 . 2]" 1
162 1 5 TYR QE 1 30 PRO QB 5.155 . 8.510 3.044 1.974 4.434 . 0 0 "[ . 1 . 2]" 1
163 1 8 LYS QG 1 9 GLY HA3 4.090 . 6.380 4.432 3.291 5.750 . 0 0 "[ . 1 . 2]" 1
164 1 17 VAL MG1 1 18 ARG H 4.165 . 6.530 3.278 2.231 4.135 . 0 0 "[ . 1 . 2]" 1
165 1 23 ILE MD 1 24 ARG H 4.100 . 6.400 4.498 2.165 5.385 . 0 0 "[ . 1 . 2]" 1
166 1 17 VAL MG1 1 19 GLY H 3.545 . 5.290 3.393 2.049 4.631 . 0 0 "[ . 1 . 2]" 1
167 1 17 VAL MG1 1 27 TYR H 4.135 . 6.470 4.419 2.754 6.155 . 0 0 "[ . 1 . 2]" 1
168 1 17 VAL MG2 1 19 GLY H 3.545 . 5.290 3.767 1.799 4.892 0.001 6 0 "[ . 1 . 2]" 1
169 1 5 TYR H 1 30 PRO QD 4.090 . 6.380 3.350 2.523 4.018 . 0 0 "[ . 1 . 2]" 1
170 1 5 TYR QD 1 7 ARG QB 4.015 . 6.230 3.761 2.930 4.426 . 0 0 "[ . 1 . 2]" 1
171 1 5 TYR QD 1 30 PRO QG 5.160 . 8.520 3.398 2.132 4.406 . 0 0 "[ . 1 . 2]" 1
172 1 5 TYR QD 1 30 PRO QD 5.160 . 8.520 3.370 2.620 4.172 . 0 0 "[ . 1 . 2]" 1
173 1 5 TYR QE 1 7 ARG QB 3.975 . 6.150 4.248 3.584 5.006 . 0 0 "[ . 1 . 2]" 1
174 1 5 TYR QE 1 7 ARG QD 4.075 . 6.350 4.160 2.833 5.475 . 0 0 "[ . 1 . 2]" 1
175 1 5 TYR QE 1 12 LYS QB 5.125 . 8.450 3.649 1.868 5.526 . 0 0 "[ . 1 . 2]" 1
176 1 5 TYR QE 1 12 LYS QG 4.500 . 7.200 4.015 2.392 5.680 . 0 0 "[ . 1 . 2]" 1
177 1 5 TYR QE 1 30 PRO QG 5.155 . 8.510 2.698 1.818 3.864 . 0 0 "[ . 1 . 2]" 1
178 1 5 TYR QE 1 30 PRO QD 4.605 . 7.410 3.206 2.454 3.927 . 0 0 "[ . 1 . 2]" 1
179 1 6 CYS QB 1 7 ARG H 2.770 . 3.740 3.706 3.034 3.883 0.143 16 0 "[ . 1 . 2]" 1
180 1 6 CYS QB 1 27 TYR QD 4.610 . 7.420 2.463 1.767 3.119 0.033 7 0 "[ . 1 . 2]" 1
181 1 6 CYS QB 1 27 TYR QE 5.155 . 8.510 3.398 2.792 4.298 . 0 0 "[ . 1 . 2]" 1
182 1 7 ARG QD 1 12 LYS QG 3.405 . 5.010 3.368 2.379 4.377 . 0 0 "[ . 1 . 2]" 1
183 1 10 HIS HA 1 26 LEU QD 3.240 . 4.680 2.451 1.789 3.744 0.011 17 0 "[ . 1 . 2]" 1
184 1 11 CYS HB2 1 15 GLY QA 3.125 . 4.450 3.525 1.764 4.522 0.072 2 0 "[ . 1 . 2]" 1
185 1 15 GLY QA 1 16 ARG H 2.515 . 3.230 2.418 2.103 2.670 . 0 0 "[ . 1 . 2]" 1
186 1 15 GLY QA 1 16 ARG HA 3.300 . 4.800 3.993 3.936 4.075 . 0 0 "[ . 1 . 2]" 1
187 1 15 GLY QA 1 28 CYS HB3 4.090 . 6.380 4.172 2.918 5.966 . 0 0 "[ . 1 . 2]" 1
188 1 17 VAL QG 1 18 ARG H 3.730 . 5.660 2.597 2.080 3.506 . 0 0 "[ . 1 . 2]" 1
189 1 17 VAL QG 1 19 GLY H 3.135 . 4.470 2.486 1.797 4.229 0.003 6 0 "[ . 1 . 2]" 1
190 1 17 VAL QG 1 27 TYR H 3.860 . 5.920 3.456 2.645 4.783 . 0 0 "[ . 1 . 2]" 1
191 1 19 GLY QA 1 20 THR H 2.210 . 2.620 2.239 2.126 2.283 . 0 0 "[ . 1 . 2]" 1
192 1 19 GLY QA 1 27 TYR HB2 4.090 . 6.380 4.416 3.399 5.005 . 0 0 "[ . 1 . 2]" 1
193 1 19 GLY QA 1 27 TYR HB3 3.920 . 6.040 3.272 2.078 3.884 . 0 0 "[ . 1 . 2]" 1
194 1 21 CYS H 1 26 LEU QD 4.950 . 8.100 4.159 3.336 4.996 . 0 0 "[ . 1 . 2]" 1
195 1 22 GLY QA 1 23 ILE H 2.270 . 2.740 2.182 2.089 2.455 . 0 0 "[ . 1 . 2]" 1
196 1 26 LEU QD 1 27 TYR H 4.685 . 7.570 3.801 2.665 4.245 . 0 0 "[ . 1 . 2]" 1
197 1 29 CYS HA 1 30 PRO QD 2.125 . 2.450 1.932 1.774 2.075 0.026 14 0 "[ . 1 . 2]" 1
198 1 29 CYS HB2 1 30 PRO QD 3.745 . 5.690 4.004 3.675 4.277 . 0 0 "[ . 1 . 2]" 1
199 1 29 CYS HB3 1 30 PRO QD 2.755 . 3.710 2.877 2.321 3.417 . 0 0 "[ . 1 . 2]" 1
stop_
save_
save_distance_constraint_statistics_2
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 2
_Distance_constraint_stats_list.Constraint_count 12
_Distance_constraint_stats_list.Viol_count 43
_Distance_constraint_stats_list.Viol_total 47.505
_Distance_constraint_stats_list.Viol_max 0.163
_Distance_constraint_stats_list.Viol_rms 0.0283
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0099
_Distance_constraint_stats_list.Viol_average_violations_only 0.0552
_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 5 TYR 0.651 0.108 11 0 "[ . 1 . 2]"
1 7 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
1 16 ARG 0.121 0.046 11 0 "[ . 1 . 2]"
1 19 GLY 1.603 0.163 9 0 "[ . 1 . 2]"
1 26 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 27 TYR 1.603 0.163 9 0 "[ . 1 . 2]"
1 28 CYS 0.651 0.108 11 0 "[ . 1 . 2]"
1 29 CYS 0.121 0.046 11 0 "[ . 1 . 2]"
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 5 TYR H 1 28 CYS O 1.600 . 2.300 1.842 1.714 2.022 . 0 0 "[ . 1 . 2]" 2
2 1 5 TYR N 1 28 CYS O 2.400 . 3.300 2.777 2.665 2.955 . 0 0 "[ . 1 . 2]" 2
3 1 5 TYR O 1 28 CYS H 1.600 . 2.300 2.091 1.892 2.306 0.006 18 0 "[ . 1 . 2]" 2
4 1 5 TYR O 1 28 CYS N 2.400 . 3.000 3.020 2.814 3.108 0.108 11 0 "[ . 1 . 2]" 2
5 1 7 ARG O 1 26 LEU H 1.600 . 2.300 1.854 1.702 2.109 . 0 0 "[ . 1 . 2]" 2
6 1 7 ARG O 1 26 LEU N 2.400 . 3.300 2.793 2.680 3.048 . 0 0 "[ . 1 . 2]" 2
7 1 16 ARG O 1 29 CYS H 1.600 . 2.300 1.981 1.700 2.346 0.046 11 0 "[ . 1 . 2]" 2
8 1 16 ARG O 1 29 CYS N 2.400 . 3.300 2.912 2.668 3.314 0.014 11 0 "[ . 1 . 2]" 2
9 1 19 GLY H 1 27 TYR O 1.600 . 2.300 2.193 1.967 2.463 0.163 9 0 "[ . 1 . 2]" 2
10 1 19 GLY N 1 27 TYR O 2.400 . 3.000 3.052 2.885 3.161 0.161 8 0 "[ . 1 . 2]" 2
11 1 19 GLY O 1 27 TYR H 1.600 . 2.300 1.862 1.762 1.985 . 0 0 "[ . 1 . 2]" 2
12 1 19 GLY O 1 27 TYR N 2.400 . 3.300 2.794 2.708 2.893 . 0 0 "[ . 1 . 2]" 2
stop_
save_