NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
609083 |
5jhi   |
30067 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_5jhi
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 315
_Distance_constraint_stats_list.Viol_count 202
_Distance_constraint_stats_list.Viol_total 45.284
_Distance_constraint_stats_list.Viol_max 0.094
_Distance_constraint_stats_list.Viol_rms 0.0032
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0004
_Distance_constraint_stats_list.Viol_average_violations_only 0.0112
_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 CYS 0.196 0.038 4 0 "[ . 1 . 2]"
1 2 LYS 0.273 0.038 4 0 "[ . 1 . 2]"
1 3 GLN 0.163 0.018 5 0 "[ . 1 . 2]"
1 4 ARG 0.094 0.018 5 0 "[ . 1 . 2]"
1 5 ARG 0.174 0.042 2 0 "[ . 1 . 2]"
1 6 ARG 0.012 0.007 5 0 "[ . 1 . 2]"
1 7 TYR 0.047 0.008 1 0 "[ . 1 . 2]"
1 8 ARG 0.030 0.014 17 0 "[ . 1 . 2]"
1 9 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 10 SER 0.029 0.012 17 0 "[ . 1 . 2]"
1 11 GLU 0.042 0.009 17 0 "[ . 1 . 2]"
1 12 GLU 0.190 0.052 11 0 "[ . 1 . 2]"
1 13 GLU 0.021 0.012 17 0 "[ . 1 . 2]"
1 14 CYS 0.078 0.017 3 0 "[ . 1 . 2]"
1 15 ARG 0.043 0.020 12 0 "[ . 1 . 2]"
1 16 LYS 0.312 0.094 20 0 "[ . 1 . 2]"
1 17 TYR 0.023 0.007 2 0 "[ . 1 . 2]"
1 18 ALA 0.025 0.006 13 0 "[ . 1 . 2]"
1 19 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 20 GLU 0.166 0.080 7 0 "[ . 1 . 2]"
1 21 LEU 0.318 0.027 19 0 "[ . 1 . 2]"
1 22 SER 0.123 0.031 18 0 "[ . 1 . 2]"
1 23 ARG 0.125 0.060 17 0 "[ . 1 . 2]"
1 24 ARG 0.121 0.019 17 0 "[ . 1 . 2]"
1 25 THR 0.014 0.006 16 0 "[ . 1 . 2]"
1 26 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 27 CYS 0.020 0.007 13 0 "[ . 1 . 2]"
1 28 GLU 0.111 0.015 3 0 "[ . 1 . 2]"
1 29 VAL 0.048 0.018 3 0 "[ . 1 . 2]"
1 30 GLU 0.068 0.043 2 0 "[ . 1 . 2]"
1 31 VAL 0.415 0.043 2 0 "[ . 1 . 2]"
1 32 GLU 0.102 0.014 17 0 "[ . 1 . 2]"
1 33 CYS 0.017 0.008 13 0 "[ . 1 . 2]"
1 34 GLU 0.065 0.018 9 0 "[ . 1 . 2]"
1 35 THR 0.058 0.018 9 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 4 ARG HA 1 5 ARG HB2 5.120 . 5.170 4.451 4.190 4.694 . 0 0 "[ . 1 . 2]" 1
2 1 5 ARG HA 1 5 ARG HD3 4.880 . 4.930 3.140 1.844 4.601 . 0 0 "[ . 1 . 2]" 1
3 1 5 ARG HA 1 5 ARG HD2 4.880 . 4.930 3.737 2.182 4.914 . 0 0 "[ . 1 . 2]" 1
4 1 7 TYR HB2 1 7 TYR HD2 3.630 . 3.670 2.474 2.344 2.593 . 0 0 "[ . 1 . 2]" 1
5 1 7 TYR HB3 1 7 TYR HD1 3.520 . 3.560 2.422 2.358 2.566 . 0 0 "[ . 1 . 2]" 1
6 1 7 TYR HA 1 7 TYR HD1 4.470 . 4.510 4.115 3.738 4.351 . 0 0 "[ . 1 . 2]" 1
7 1 7 TYR HA 1 7 TYR HD2 4.640 . 4.690 2.960 2.681 3.377 . 0 0 "[ . 1 . 2]" 1
8 1 7 TYR HB3 1 7 TYR HE1 4.870 . 4.920 4.678 4.649 4.753 . 0 0 "[ . 1 . 2]" 1
9 1 8 ARG HA 1 8 ARG HD2 5.500 . 5.550 4.630 2.920 5.264 . 0 0 "[ . 1 . 2]" 1
10 1 8 ARG HA 1 8 ARG HD3 5.500 . 5.550 4.848 3.187 5.554 0.004 10 0 "[ . 1 . 2]" 1
11 1 8 ARG HA 1 8 ARG HG2 4.240 . 4.280 3.722 2.465 4.231 . 0 0 "[ . 1 . 2]" 1
12 1 8 ARG HA 1 8 ARG HG3 4.240 . 4.280 3.513 2.442 3.802 . 0 0 "[ . 1 . 2]" 1
13 1 15 ARG HA 1 18 ALA MB 3.490 . 3.520 2.620 2.053 2.972 . 0 0 "[ . 1 . 2]" 1
14 1 14 CYS HA 1 17 TYR HB3 3.820 . 3.860 2.884 2.436 3.304 . 0 0 "[ . 1 . 2]" 1
15 1 25 THR HA 1 25 THR MG 2.850 . 2.880 2.353 2.281 2.390 . 0 0 "[ . 1 . 2]" 1
16 1 17 TYR HA 1 20 GLU HB2 4.790 . 4.840 3.111 2.640 4.841 0.001 17 0 "[ . 1 . 2]" 1
17 1 17 TYR HA 1 20 GLU HB3 4.790 . 4.840 4.381 3.036 4.844 0.004 19 0 "[ . 1 . 2]" 1
18 1 17 TYR HB2 1 17 TYR HD2 3.440 . 3.470 2.559 2.373 2.766 . 0 0 "[ . 1 . 2]" 1
19 1 17 TYR HB3 1 17 TYR HD1 3.660 . 3.700 2.374 2.302 2.543 . 0 0 "[ . 1 . 2]" 1
20 1 17 TYR HD1 1 31 VAL MG1 3.650 . 3.690 2.521 1.818 3.422 . 0 0 "[ . 1 . 2]" 1
21 1 17 TYR HD1 1 31 VAL MG2 3.650 . 3.690 2.260 1.855 3.193 . 0 0 "[ . 1 . 2]" 1
22 1 17 TYR HE1 1 31 VAL MG2 4.400 . 4.440 2.880 2.226 4.440 0.000 17 0 "[ . 1 . 2]" 1
23 1 17 TYR HE1 1 31 VAL MG1 4.400 . 4.440 3.654 2.494 4.442 0.002 10 0 "[ . 1 . 2]" 1
24 1 5 ARG HB2 1 17 TYR HE1 4.730 . 4.780 3.187 2.229 4.216 . 0 0 "[ . 1 . 2]" 1
25 1 5 ARG HB3 1 17 TYR HE1 5.030 . 5.080 3.510 2.230 4.530 . 0 0 "[ . 1 . 2]" 1
26 1 17 TYR HB2 1 17 TYR HE2 5.310 . 5.360 4.750 4.656 4.866 . 0 0 "[ . 1 . 2]" 1
27 1 17 TYR HA 1 17 TYR HD2 3.860 . 3.900 2.788 2.425 3.258 . 0 0 "[ . 1 . 2]" 1
28 1 18 ALA HA 1 21 LEU HB3 4.910 . 4.960 3.132 2.402 4.062 . 0 0 "[ . 1 . 2]" 1
29 1 18 ALA HA 1 21 LEU HB2 4.910 . 4.960 3.523 2.405 4.390 . 0 0 "[ . 1 . 2]" 1
30 1 18 ALA MB 1 31 VAL HB 4.240 . 4.280 2.777 1.919 4.263 . 0 0 "[ . 1 . 2]" 1
31 1 30 GLU HG3 1 31 VAL H 4.290 . 4.330 3.408 2.519 4.373 0.043 2 0 "[ . 1 . 2]" 1
32 1 30 GLU HG2 1 31 VAL H 4.290 . 4.330 3.375 1.928 4.332 0.002 10 0 "[ . 1 . 2]" 1
33 1 31 VAL HA 1 31 VAL MG1 3.680 . 3.720 2.662 2.395 3.237 . 0 0 "[ . 1 . 2]" 1
34 1 31 VAL HA 1 31 VAL MG2 3.680 . 3.720 2.429 2.268 3.216 . 0 0 "[ . 1 . 2]" 1
35 1 1 CYS HA 1 2 LYS H 3.120 . 3.150 2.424 2.135 3.158 0.008 20 0 "[ . 1 . 2]" 1
36 1 1 CYS HB2 1 2 LYS H 4.440 . 4.480 4.242 3.552 4.498 0.018 10 0 "[ . 1 . 2]" 1
37 1 1 CYS HB3 1 2 LYS H 4.440 . 4.480 4.299 3.784 4.481 0.001 17 0 "[ . 1 . 2]" 1
38 1 2 LYS H 1 2 LYS HB3 4.160 . 4.200 3.422 2.546 3.783 . 0 0 "[ . 1 . 2]" 1
39 1 2 LYS H 1 2 LYS HB2 4.160 . 4.200 2.803 2.246 3.904 . 0 0 "[ . 1 . 2]" 1
40 1 2 LYS HA 1 3 GLN H 2.900 . 2.930 2.186 2.124 2.262 . 0 0 "[ . 1 . 2]" 1
41 1 3 GLN H 1 29 VAL HA 3.380 . 3.410 2.508 2.154 2.874 . 0 0 "[ . 1 . 2]" 1
42 1 3 GLN H 1 29 VAL HB 5.360 . 5.410 4.421 3.417 5.428 0.018 3 0 "[ . 1 . 2]" 1
43 1 2 LYS HG2 1 3 GLN H 5.500 . 5.550 4.213 2.668 5.311 . 0 0 "[ . 1 . 2]" 1
44 1 2 LYS HG3 1 3 GLN H 5.500 . 5.550 4.699 2.672 5.558 0.008 13 0 "[ . 1 . 2]" 1
45 1 3 GLN H 1 29 VAL MG1 5.380 . 5.430 4.640 3.637 5.321 . 0 0 "[ . 1 . 2]" 1
46 1 3 GLN H 1 29 VAL MG2 5.380 . 5.430 3.661 2.958 4.204 . 0 0 "[ . 1 . 2]" 1
47 1 3 GLN HA 1 4 ARG H 3.000 . 3.030 2.274 2.082 2.561 . 0 0 "[ . 1 . 2]" 1
48 1 3 GLN HB2 1 4 ARG H 4.120 . 4.160 3.864 2.508 4.174 0.014 13 0 "[ . 1 . 2]" 1
49 1 3 GLN HB3 1 4 ARG H 4.120 . 4.160 3.268 2.275 3.984 . 0 0 "[ . 1 . 2]" 1
50 1 4 ARG HA 1 5 ARG H 2.800 . 2.830 2.188 2.123 2.371 . 0 0 "[ . 1 . 2]" 1
51 1 5 ARG H 1 31 VAL HA 3.700 . 3.740 2.509 2.183 2.786 . 0 0 "[ . 1 . 2]" 1
52 1 5 ARG H 1 5 ARG HB2 3.530 . 3.570 2.676 2.550 2.813 . 0 0 "[ . 1 . 2]" 1
53 1 5 ARG HA 1 6 ARG H 2.990 . 3.020 2.386 2.152 2.635 . 0 0 "[ . 1 . 2]" 1
54 1 5 ARG HB3 1 6 ARG H 3.510 . 3.550 2.571 2.083 3.557 0.007 5 0 "[ . 1 . 2]" 1
55 1 5 ARG HB2 1 6 ARG H 4.600 . 4.650 3.703 3.231 4.102 . 0 0 "[ . 1 . 2]" 1
56 1 6 ARG HA 1 7 TYR H 2.780 . 2.810 2.167 2.082 2.352 . 0 0 "[ . 1 . 2]" 1
57 1 7 TYR H 1 7 TYR HB2 3.690 . 3.730 3.023 2.827 3.358 . 0 0 "[ . 1 . 2]" 1
58 1 7 TYR H 1 7 TYR HB3 4.020 . 4.060 2.725 2.483 3.045 . 0 0 "[ . 1 . 2]" 1
59 1 7 TYR HD1 1 8 ARG H 4.560 . 4.610 3.465 2.846 3.996 . 0 0 "[ . 1 . 2]" 1
60 1 7 TYR HA 1 8 ARG H 2.840 . 2.870 2.310 2.159 2.528 . 0 0 "[ . 1 . 2]" 1
61 1 7 TYR HB2 1 8 ARG H 4.930 . 4.980 4.108 3.923 4.395 . 0 0 "[ . 1 . 2]" 1
62 1 7 TYR HB3 1 8 ARG H 4.810 . 4.860 3.827 3.276 4.134 . 0 0 "[ . 1 . 2]" 1
63 1 8 ARG H 1 8 ARG HB2 3.870 . 3.910 3.574 2.562 3.914 0.004 18 0 "[ . 1 . 2]" 1
64 1 8 ARG H 1 8 ARG HB3 3.870 . 3.910 3.126 2.584 3.757 . 0 0 "[ . 1 . 2]" 1
65 1 9 GLY H 1 34 GLU H 4.240 . 4.280 3.529 2.948 3.833 . 0 0 "[ . 1 . 2]" 1
66 1 8 ARG HA 1 9 GLY H 2.730 . 2.760 2.151 2.085 2.220 . 0 0 "[ . 1 . 2]" 1
67 1 7 TYR HD1 1 9 GLY H 5.150 . 5.200 4.179 3.598 4.727 . 0 0 "[ . 1 . 2]" 1
68 1 8 ARG HB2 1 9 GLY H 4.790 . 4.840 3.466 2.868 4.253 . 0 0 "[ . 1 . 2]" 1
69 1 8 ARG HB3 1 9 GLY H 4.790 . 4.840 4.074 3.220 4.467 . 0 0 "[ . 1 . 2]" 1
70 1 10 SER HA 1 11 GLU H 2.950 . 2.980 2.361 2.168 2.573 . 0 0 "[ . 1 . 2]" 1
71 1 11 GLU H 1 12 GLU H 3.430 . 3.460 2.844 2.602 3.073 . 0 0 "[ . 1 . 2]" 1
72 1 12 GLU H 1 12 GLU HB3 3.390 . 3.420 2.737 2.405 3.472 0.052 11 0 "[ . 1 . 2]" 1
73 1 12 GLU H 1 12 GLU HB2 3.390 . 3.420 2.485 2.165 2.679 . 0 0 "[ . 1 . 2]" 1
74 1 12 GLU H 1 13 GLU H 3.450 . 3.480 2.822 2.592 3.028 . 0 0 "[ . 1 . 2]" 1
75 1 13 GLU H 1 13 GLU HG2 3.840 . 3.880 2.501 1.984 3.870 . 0 0 "[ . 1 . 2]" 1
76 1 13 GLU H 1 13 GLU HG3 3.840 . 3.880 3.153 1.976 3.689 . 0 0 "[ . 1 . 2]" 1
77 1 12 GLU HB3 1 13 GLU H 3.970 . 4.010 2.579 2.098 3.577 . 0 0 "[ . 1 . 2]" 1
78 1 12 GLU HB2 1 13 GLU H 3.970 . 4.010 3.453 2.211 3.898 . 0 0 "[ . 1 . 2]" 1
79 1 14 CYS H 1 15 ARG H 3.320 . 3.350 2.757 2.595 2.915 . 0 0 "[ . 1 . 2]" 1
80 1 13 GLU H 1 14 CYS H 3.190 . 3.220 2.698 2.607 2.886 . 0 0 "[ . 1 . 2]" 1
81 1 11 GLU HA 1 14 CYS H 4.170 . 4.210 3.506 2.987 3.863 . 0 0 "[ . 1 . 2]" 1
82 1 12 GLU HA 1 14 CYS H 5.010 . 5.060 4.487 4.247 4.866 . 0 0 "[ . 1 . 2]" 1
83 1 14 CYS H 1 14 CYS HB2 3.680 . 3.720 2.532 2.429 2.762 . 0 0 "[ . 1 . 2]" 1
84 1 14 CYS H 1 14 CYS HB3 3.680 . 3.720 3.313 2.348 3.617 . 0 0 "[ . 1 . 2]" 1
85 1 13 GLU HG2 1 14 CYS H 5.020 . 5.070 4.204 2.591 5.033 . 0 0 "[ . 1 . 2]" 1
86 1 13 GLU HG3 1 14 CYS H 5.020 . 5.070 4.414 2.692 4.957 . 0 0 "[ . 1 . 2]" 1
87 1 11 GLU HA 1 15 ARG H 4.920 . 4.970 3.972 3.546 4.288 . 0 0 "[ . 1 . 2]" 1
88 1 14 CYS HB2 1 15 ARG H 3.840 . 3.880 2.820 2.201 3.884 0.004 16 0 "[ . 1 . 2]" 1
89 1 14 CYS HB3 1 15 ARG H 3.840 . 3.880 3.292 2.273 3.692 . 0 0 "[ . 1 . 2]" 1
90 1 15 ARG H 1 15 ARG HG2 4.410 . 4.450 3.033 2.153 3.988 . 0 0 "[ . 1 . 2]" 1
91 1 15 ARG H 1 15 ARG HG3 4.410 . 4.450 3.101 2.089 4.091 . 0 0 "[ . 1 . 2]" 1
92 1 15 ARG H 1 16 LYS H 3.060 . 3.090 2.674 2.478 2.849 . 0 0 "[ . 1 . 2]" 1
93 1 16 LYS H 1 18 ALA MB 5.070 . 5.120 4.793 4.487 5.120 . 18 0 "[ . 1 . 2]" 1
94 1 17 TYR H 1 17 TYR HD1 5.080 . 5.130 4.768 4.662 4.899 . 0 0 "[ . 1 . 2]" 1
95 1 17 TYR H 1 17 TYR HD2 5.500 . 5.550 4.672 4.525 4.789 . 0 0 "[ . 1 . 2]" 1
96 1 14 CYS HA 1 17 TYR H 4.200 . 4.240 3.731 3.356 4.051 . 0 0 "[ . 1 . 2]" 1
97 1 17 TYR H 1 17 TYR HB2 2.970 . 3.000 2.512 2.386 2.629 . 0 0 "[ . 1 . 2]" 1
98 1 17 TYR H 1 17 TYR HB3 3.130 . 3.160 2.523 2.438 2.684 . 0 0 "[ . 1 . 2]" 1
99 1 17 TYR H 1 18 ALA MB 4.550 . 4.600 4.392 4.279 4.491 . 0 0 "[ . 1 . 2]" 1
100 1 17 TYR HD1 1 18 ALA H 4.100 . 4.140 3.513 3.215 3.875 . 0 0 "[ . 1 . 2]" 1
101 1 15 ARG HA 1 18 ALA H 3.910 . 3.950 3.477 2.954 3.952 0.002 20 0 "[ . 1 . 2]" 1
102 1 17 TYR HB3 1 18 ALA H 3.080 . 3.110 2.493 2.362 2.643 . 0 0 "[ . 1 . 2]" 1
103 1 18 ALA H 1 31 VAL HB 5.500 . 5.550 4.669 3.631 5.556 0.006 7 0 "[ . 1 . 2]" 1
104 1 18 ALA H 1 18 ALA MB 2.800 . 2.830 2.236 2.224 2.251 . 0 0 "[ . 1 . 2]" 1
105 1 18 ALA H 1 31 VAL MG1 5.280 . 5.330 3.725 2.984 4.273 . 0 0 "[ . 1 . 2]" 1
106 1 18 ALA H 1 31 VAL MG2 5.280 . 5.330 3.789 2.995 5.124 . 0 0 "[ . 1 . 2]" 1
107 1 19 GLU H 1 19 GLU HG2 5.260 . 5.310 3.735 2.136 4.600 . 0 0 "[ . 1 . 2]" 1
108 1 19 GLU H 1 19 GLU HG3 5.260 . 5.310 4.019 2.237 4.502 . 0 0 "[ . 1 . 2]" 1
109 1 18 ALA MB 1 19 GLU H 3.290 . 3.320 2.420 2.188 2.607 . 0 0 "[ . 1 . 2]" 1
110 1 20 GLU H 1 21 LEU H 3.050 . 3.080 2.753 2.531 2.901 . 0 0 "[ . 1 . 2]" 1
111 1 17 TYR HA 1 20 GLU H 4.240 . 4.280 3.838 3.557 4.125 . 0 0 "[ . 1 . 2]" 1
112 1 20 GLU H 1 20 GLU HG3 4.140 . 4.180 3.173 2.127 4.191 0.011 3 0 "[ . 1 . 2]" 1
113 1 19 GLU HB2 1 20 GLU H 4.200 . 4.240 3.511 2.314 3.867 . 0 0 "[ . 1 . 2]" 1
114 1 19 GLU HB3 1 20 GLU H 4.200 . 4.240 2.835 2.141 4.000 . 0 0 "[ . 1 . 2]" 1
115 1 20 GLU H 1 20 GLU HG2 4.140 . 4.180 3.241 2.094 4.218 0.038 7 0 "[ . 1 . 2]" 1
116 1 18 ALA HA 1 21 LEU H 4.220 . 4.260 3.784 3.425 4.156 . 0 0 "[ . 1 . 2]" 1
117 1 20 GLU HB2 1 21 LEU H 3.720 . 3.760 2.753 2.361 3.746 . 0 0 "[ . 1 . 2]" 1
118 1 20 GLU HB3 1 21 LEU H 3.720 . 3.760 3.367 2.520 3.773 0.013 17 0 "[ . 1 . 2]" 1
119 1 21 LEU H 1 21 LEU HB3 3.370 . 3.400 2.769 2.456 3.398 . 0 0 "[ . 1 . 2]" 1
120 1 21 LEU H 1 21 LEU HB2 3.370 . 3.400 2.312 2.059 2.486 . 0 0 "[ . 1 . 2]" 1
121 1 21 LEU H 1 21 LEU MD1 5.100 . 5.150 4.086 3.941 4.220 . 0 0 "[ . 1 . 2]" 1
122 1 21 LEU H 1 21 LEU MD2 5.100 . 5.150 4.103 2.838 4.311 . 0 0 "[ . 1 . 2]" 1
123 1 22 SER H 1 22 SER HB2 3.430 . 3.460 2.562 2.466 3.490 0.030 14 0 "[ . 1 . 2]" 1
124 1 22 SER H 1 22 SER HB3 3.430 . 3.460 2.610 2.477 3.491 0.031 18 0 "[ . 1 . 2]" 1
125 1 18 ALA HA 1 22 SER H 4.800 . 4.850 4.023 3.695 4.333 . 0 0 "[ . 1 . 2]" 1
126 1 22 SER H 1 23 ARG HB3 5.500 . 5.550 5.171 4.912 5.549 . 0 0 "[ . 1 . 2]" 1
127 1 21 LEU HB3 1 22 SER H 4.060 . 4.100 2.621 2.365 3.072 . 0 0 "[ . 1 . 2]" 1
128 1 21 LEU HB2 1 22 SER H 4.060 . 4.100 3.600 2.890 3.903 . 0 0 "[ . 1 . 2]" 1
129 1 21 LEU MD1 1 22 SER H 4.900 . 4.950 4.499 4.235 4.741 . 0 0 "[ . 1 . 2]" 1
130 1 21 LEU MD2 1 22 SER H 4.900 . 4.950 4.190 3.392 4.601 . 0 0 "[ . 1 . 2]" 1
131 1 22 SER H 1 23 ARG H 3.290 . 3.320 2.702 2.598 2.932 . 0 0 "[ . 1 . 2]" 1
132 1 23 ARG H 1 23 ARG HB3 2.860 . 2.890 2.631 2.444 2.751 . 0 0 "[ . 1 . 2]" 1
133 1 22 SER HA 1 24 ARG H 4.750 . 4.800 4.288 3.971 4.702 . 0 0 "[ . 1 . 2]" 1
134 1 24 ARG H 1 24 ARG HB2 3.220 . 3.250 2.596 2.318 2.881 . 0 0 "[ . 1 . 2]" 1
135 1 24 ARG H 1 24 ARG HB3 3.220 . 3.250 2.506 2.215 2.768 . 0 0 "[ . 1 . 2]" 1
136 1 23 ARG HG2 1 24 ARG H 4.340 . 4.380 3.053 2.316 4.387 0.007 17 0 "[ . 1 . 2]" 1
137 1 23 ARG HG3 1 24 ARG H 4.340 . 4.380 2.806 1.965 3.684 . 0 0 "[ . 1 . 2]" 1
138 1 21 LEU HA 1 24 ARG H 3.810 . 3.850 3.589 3.366 3.860 0.010 16 0 "[ . 1 . 2]" 1
139 1 25 THR H 1 25 THR HB 3.920 . 3.960 3.031 2.535 3.730 . 0 0 "[ . 1 . 2]" 1
140 1 21 LEU HA 1 25 THR H 4.700 . 4.750 3.818 3.237 4.160 . 0 0 "[ . 1 . 2]" 1
141 1 24 ARG HG2 1 25 THR H 4.670 . 4.720 3.801 2.842 4.725 0.005 1 0 "[ . 1 . 2]" 1
142 1 24 ARG HG3 1 25 THR H 4.670 . 4.720 4.394 3.080 4.726 0.006 16 0 "[ . 1 . 2]" 1
143 1 25 THR H 1 25 THR MG 3.850 . 3.890 3.363 2.342 3.893 0.003 13 0 "[ . 1 . 2]" 1
144 1 25 THR MG 1 26 GLY H 4.810 . 4.860 3.321 2.529 4.063 . 0 0 "[ . 1 . 2]" 1
145 1 2 LYS HA 1 28 GLU H 4.060 . 4.100 3.065 2.391 3.795 . 0 0 "[ . 1 . 2]" 1
146 1 27 CYS HA 1 28 GLU H 3.120 . 3.150 2.695 2.436 2.916 . 0 0 "[ . 1 . 2]" 1
147 1 28 GLU H 1 28 GLU HB2 3.690 . 3.730 3.039 2.924 3.735 0.005 11 0 "[ . 1 . 2]" 1
148 1 28 GLU H 1 28 GLU HB3 3.690 . 3.730 2.582 2.467 3.183 . 0 0 "[ . 1 . 2]" 1
149 1 28 GLU HA 1 29 VAL H 2.900 . 2.930 2.171 2.103 2.279 . 0 0 "[ . 1 . 2]" 1
150 1 28 GLU HB2 1 29 VAL H 5.160 . 5.210 4.282 3.755 4.493 . 0 0 "[ . 1 . 2]" 1
151 1 28 GLU HB3 1 29 VAL H 5.160 . 5.210 4.273 3.978 4.440 . 0 0 "[ . 1 . 2]" 1
152 1 29 VAL H 1 29 VAL HB 3.410 . 3.440 3.030 2.569 3.443 0.003 17 0 "[ . 1 . 2]" 1
153 1 4 ARG HA 1 30 GLU H 3.700 . 3.740 2.589 2.208 3.215 . 0 0 "[ . 1 . 2]" 1
154 1 29 VAL HA 1 30 GLU H 2.800 . 2.830 2.148 2.117 2.212 . 0 0 "[ . 1 . 2]" 1
155 1 30 GLU H 1 30 GLU HB2 4.100 . 4.140 2.906 2.404 3.241 . 0 0 "[ . 1 . 2]" 1
156 1 30 GLU H 1 30 GLU HB3 4.100 . 4.140 2.804 2.488 3.757 . 0 0 "[ . 1 . 2]" 1
157 1 30 GLU HA 1 31 VAL H 3.040 . 3.070 2.250 2.112 2.496 . 0 0 "[ . 1 . 2]" 1
158 1 31 VAL H 1 31 VAL HB 4.110 . 4.150 2.868 2.579 3.779 . 0 0 "[ . 1 . 2]" 1
159 1 18 ALA MB 1 31 VAL H 4.950 . 5.000 3.630 2.655 5.005 0.005 10 0 "[ . 1 . 2]" 1
160 1 6 ARG HA 1 32 GLU H 3.700 . 3.740 2.420 1.931 3.070 . 0 0 "[ . 1 . 2]" 1
161 1 31 VAL HA 1 32 GLU H 2.740 . 2.770 2.201 2.088 2.355 . 0 0 "[ . 1 . 2]" 1
162 1 31 VAL H 1 32 GLU H 4.380 . 4.420 4.387 4.245 4.434 0.014 17 0 "[ . 1 . 2]" 1
163 1 32 GLU H 1 32 GLU HB2 3.660 . 3.700 2.744 2.448 3.685 . 0 0 "[ . 1 . 2]" 1
164 1 32 GLU H 1 32 GLU HB3 3.660 . 3.700 3.132 2.419 3.709 0.009 8 0 "[ . 1 . 2]" 1
165 1 5 ARG HB2 1 32 GLU H 4.900 . 4.950 4.450 3.549 4.964 0.014 5 0 "[ . 1 . 2]" 1
166 1 33 CYS H 1 33 CYS HB2 3.760 . 3.800 2.785 2.539 3.680 . 0 0 "[ . 1 . 2]" 1
167 1 33 CYS H 1 33 CYS HB3 3.760 . 3.800 3.253 2.565 3.797 . 0 0 "[ . 1 . 2]" 1
168 1 7 TYR H 1 34 GLU H 4.780 . 4.830 3.886 3.582 4.349 . 0 0 "[ . 1 . 2]" 1
169 1 33 CYS HA 1 34 GLU H 3.030 . 3.060 2.128 2.099 2.168 . 0 0 "[ . 1 . 2]" 1
170 1 8 ARG HA 1 34 GLU H 3.820 . 3.860 2.377 1.983 2.840 . 0 0 "[ . 1 . 2]" 1
171 1 34 GLU H 1 34 GLU HG2 4.210 . 4.250 3.601 2.565 4.089 . 0 0 "[ . 1 . 2]" 1
172 1 34 GLU H 1 34 GLU HG3 4.210 . 4.250 3.236 2.680 4.091 . 0 0 "[ . 1 . 2]" 1
173 1 34 GLU HA 1 35 THR H 2.960 . 2.990 2.489 2.206 2.639 . 0 0 "[ . 1 . 2]" 1
174 1 34 GLU HG2 1 35 THR H 4.950 . 5.000 4.369 3.986 4.920 . 0 0 "[ . 1 . 2]" 1
175 1 34 GLU HG3 1 35 THR H 4.950 . 5.000 4.843 4.616 5.009 0.009 10 0 "[ . 1 . 2]" 1
176 1 35 THR H 1 35 THR MG 3.950 . 3.990 3.137 1.912 4.001 0.011 10 0 "[ . 1 . 2]" 1
177 1 5 ARG HB3 1 5 ARG HE 4.590 . 4.640 3.831 2.419 4.644 0.004 10 0 "[ . 1 . 2]" 1
178 1 4 ARG HB2 1 4 ARG HE 4.610 . 4.660 3.396 1.891 4.638 . 0 0 "[ . 1 . 2]" 1
179 1 4 ARG HB3 1 4 ARG HE 4.610 . 4.660 3.047 1.999 4.511 . 0 0 "[ . 1 . 2]" 1
180 1 24 ARG HB2 1 24 ARG HE 5.500 . 5.550 3.668 1.879 4.967 . 0 0 "[ . 1 . 2]" 1
181 1 24 ARG HB3 1 24 ARG HE 5.500 . 5.550 3.787 2.511 4.607 . 0 0 "[ . 1 . 2]" 1
182 1 23 ARG HA 1 23 ARG HE 5.500 . 5.550 4.554 4.019 5.610 0.060 17 0 "[ . 1 . 2]" 1
183 1 23 ARG HB2 1 23 ARG HE 4.240 . 4.280 2.519 1.965 4.295 0.015 17 0 "[ . 1 . 2]" 1
184 1 15 ARG HA 1 15 ARG HE 5.200 . 5.250 4.312 3.186 5.270 0.020 12 0 "[ . 1 . 2]" 1
185 1 1 CYS QB 1 2 LYS H 3.870 . 3.910 3.781 3.352 3.948 0.038 4 0 "[ . 1 . 2]" 1
186 1 2 LYS H 1 2 LYS QB 3.560 . 3.600 2.572 2.222 3.118 . 0 0 "[ . 1 . 2]" 1
187 1 2 LYS H 1 2 LYS QG 4.810 . 4.860 3.204 2.168 4.233 . 0 0 "[ . 1 . 2]" 1
188 1 2 LYS HA 1 28 GLU QB 3.920 . 3.960 2.679 2.308 3.881 . 0 0 "[ . 1 . 2]" 1
189 1 2 LYS HA 1 28 GLU QG 3.830 . 3.870 3.618 1.796 3.883 0.013 13 0 "[ . 1 . 2]" 1
190 1 2 LYS QG 1 28 GLU H 5.340 . 5.390 4.262 3.442 5.405 0.015 3 0 "[ . 1 . 2]" 1
191 1 3 GLN H 1 3 GLN QB 3.500 . 3.540 2.647 2.511 3.178 . 0 0 "[ . 1 . 2]" 1
192 1 3 GLN H 1 3 GLN QG 4.890 . 4.940 3.316 2.516 4.235 . 0 0 "[ . 1 . 2]" 1
193 1 3 GLN H 1 28 GLU QG 4.330 . 4.370 4.137 3.291 4.380 0.010 18 0 "[ . 1 . 2]" 1
194 1 3 GLN H 1 29 VAL QG 4.510 . 4.560 3.527 2.835 4.018 . 0 0 "[ . 1 . 2]" 1
195 1 3 GLN QB 1 4 ARG H 3.480 . 3.510 3.028 2.233 3.523 0.013 4 0 "[ . 1 . 2]" 1
196 1 3 GLN QB 1 29 VAL QG 4.410 . 4.450 2.404 1.795 4.220 0.005 11 0 "[ . 1 . 2]" 1
197 1 3 GLN QG 1 4 ARG H 4.470 . 4.510 3.502 1.990 4.528 0.018 5 0 "[ . 1 . 2]" 1
198 1 4 ARG H 1 4 ARG QB 3.610 . 3.650 2.794 2.391 3.277 . 0 0 "[ . 1 . 2]" 1
199 1 4 ARG H 1 4 ARG QG 4.320 . 4.360 2.993 2.166 4.182 . 0 0 "[ . 1 . 2]" 1
200 1 4 ARG HA 1 29 VAL QG 4.730 . 4.780 3.338 2.675 4.136 . 0 0 "[ . 1 . 2]" 1
201 1 4 ARG HA 1 30 GLU QB 4.470 . 4.510 3.017 2.445 3.831 . 0 0 "[ . 1 . 2]" 1
202 1 4 ARG QB 1 4 ARG QD 3.320 . 3.350 2.403 2.133 2.740 . 0 0 "[ . 1 . 2]" 1
203 1 4 ARG QB 1 4 ARG HE 4.010 . 4.050 2.674 1.860 4.045 . 0 0 "[ . 1 . 2]" 1
204 1 5 ARG H 1 5 ARG QG 4.270 . 4.310 3.122 2.604 4.217 . 0 0 "[ . 1 . 2]" 1
205 1 5 ARG H 1 29 VAL QG 4.780 . 4.830 3.625 3.201 4.173 . 0 0 "[ . 1 . 2]" 1
206 1 5 ARG H 1 31 VAL QG 4.710 . 4.760 3.346 3.030 3.926 . 0 0 "[ . 1 . 2]" 1
207 1 5 ARG HA 1 5 ARG QD 4.060 . 4.100 2.895 1.825 4.142 0.042 2 0 "[ . 1 . 2]" 1
208 1 5 ARG HB2 1 31 VAL QG 4.420 . 4.460 2.394 1.793 2.923 0.007 17 0 "[ . 1 . 2]" 1
209 1 5 ARG HE 1 5 ARG QG 3.670 . 3.710 2.476 2.187 3.339 . 0 0 "[ . 1 . 2]" 1
210 1 5 ARG QG 1 17 TYR HE1 4.990 . 5.040 3.635 2.373 5.047 0.007 2 0 "[ . 1 . 2]" 1
211 1 5 ARG QG 1 21 LEU QD 4.230 . 4.270 3.164 2.219 4.178 . 0 0 "[ . 1 . 2]" 1
212 1 5 ARG QG 1 29 VAL QG 4.000 . 4.040 3.000 2.189 4.041 0.001 5 0 "[ . 1 . 2]" 1
213 1 5 ARG QD 1 6 ARG H 4.790 . 4.840 3.816 2.185 4.843 0.003 18 0 "[ . 1 . 2]" 1
214 1 6 ARG H 1 6 ARG QB 3.320 . 3.350 2.848 2.422 3.261 . 0 0 "[ . 1 . 2]" 1
215 1 6 ARG H 1 6 ARG QG 4.700 . 4.750 2.830 1.991 4.109 . 0 0 "[ . 1 . 2]" 1
216 1 6 ARG HA 1 32 GLU QB 4.210 . 4.250 2.742 2.046 4.085 . 0 0 "[ . 1 . 2]" 1
217 1 6 ARG QB 1 7 TYR H 4.070 . 4.110 3.167 2.507 3.952 . 0 0 "[ . 1 . 2]" 1
218 1 7 TYR H 1 31 VAL QG 4.670 . 4.720 3.105 2.428 3.942 . 0 0 "[ . 1 . 2]" 1
219 1 7 TYR H 1 34 GLU QG 4.890 . 4.940 4.073 3.543 4.819 . 0 0 "[ . 1 . 2]" 1
220 1 7 TYR HB2 1 31 VAL QG 3.430 . 3.460 2.591 2.303 3.031 . 0 0 "[ . 1 . 2]" 1
221 1 7 TYR HB3 1 31 VAL QG 4.410 . 4.450 2.761 2.237 3.397 . 0 0 "[ . 1 . 2]" 1
222 1 7 TYR HD1 1 9 GLY QA 4.710 . 4.760 3.735 3.057 4.097 . 0 0 "[ . 1 . 2]" 1
223 1 7 TYR HD2 1 31 VAL QG 4.260 . 4.300 4.218 3.498 4.308 0.008 1 0 "[ . 1 . 2]" 1
224 1 8 ARG H 1 8 ARG QB 3.210 . 3.240 2.876 2.445 3.141 . 0 0 "[ . 1 . 2]" 1
225 1 8 ARG HA 1 34 GLU QB 3.750 . 3.790 2.832 2.046 3.522 . 0 0 "[ . 1 . 2]" 1
226 1 8 ARG HA 1 34 GLU QG 4.520 . 4.570 4.233 3.759 4.584 0.014 17 0 "[ . 1 . 2]" 1
227 1 8 ARG QB 1 9 GLY H 4.180 . 4.220 3.217 2.809 3.794 . 0 0 "[ . 1 . 2]" 1
228 1 8 ARG QG 1 9 GLY H 5.240 . 5.290 4.027 2.697 4.766 . 0 0 "[ . 1 . 2]" 1
229 1 9 GLY H 1 34 GLU QB 4.850 . 4.900 4.252 3.305 4.862 . 0 0 "[ . 1 . 2]" 1
230 1 9 GLY QA 1 13 GLU QG 5.010 . 5.060 3.601 2.392 4.704 . 0 0 "[ . 1 . 2]" 1
231 1 10 SER H 1 10 SER QB 3.670 . 3.710 2.705 2.370 3.416 . 0 0 "[ . 1 . 2]" 1
232 1 10 SER H 1 13 GLU QB 4.590 . 4.640 2.932 2.342 4.563 . 0 0 "[ . 1 . 2]" 1
233 1 10 SER H 1 13 GLU QG 3.370 . 3.400 2.898 2.244 3.412 0.012 17 0 "[ . 1 . 2]" 1
234 1 10 SER QB 1 11 GLU H 3.060 . 3.090 2.644 2.103 3.099 0.009 17 0 "[ . 1 . 2]" 1
235 1 10 SER QB 1 12 GLU H 3.750 . 3.790 2.958 2.574 3.321 . 0 0 "[ . 1 . 2]" 1
236 1 10 SER QB 1 13 GLU H 4.820 . 4.870 3.025 2.420 4.019 . 0 0 "[ . 1 . 2]" 1
237 1 10 SER QB 1 13 GLU QG 5.180 . 5.230 2.716 1.805 4.258 . 0 0 "[ . 1 . 2]" 1
238 1 11 GLU H 1 14 CYS QB 4.890 . 4.940 4.840 4.501 4.946 0.006 1 0 "[ . 1 . 2]" 1
239 1 11 GLU HA 1 14 CYS QB 3.880 . 3.920 2.567 2.245 3.013 . 0 0 "[ . 1 . 2]" 1
240 1 12 GLU H 1 12 GLU QB 2.780 . 2.810 2.262 2.125 2.523 . 0 0 "[ . 1 . 2]" 1
241 1 12 GLU QB 1 13 GLU H 3.440 . 3.470 2.343 2.084 2.762 . 0 0 "[ . 1 . 2]" 1
242 1 12 GLU QB 1 14 CYS H 5.330 . 5.380 4.590 4.408 4.881 . 0 0 "[ . 1 . 2]" 1
243 1 13 GLU H 1 13 GLU QB 3.630 . 3.670 2.517 2.412 2.965 . 0 0 "[ . 1 . 2]" 1
244 1 13 GLU H 1 13 GLU QG 3.220 . 3.250 2.146 1.956 3.092 . 0 0 "[ . 1 . 2]" 1
245 1 13 GLU QB 1 14 CYS H 4.170 . 4.210 2.637 2.322 3.601 . 0 0 "[ . 1 . 2]" 1
246 1 13 GLU QG 1 14 CYS H 4.370 . 4.410 3.756 2.469 4.419 0.009 20 0 "[ . 1 . 2]" 1
247 1 14 CYS H 1 14 CYS QB 2.900 . 2.930 2.416 2.205 2.672 . 0 0 "[ . 1 . 2]" 1
248 1 14 CYS H 1 15 ARG QB 5.340 . 5.390 4.723 4.431 5.078 . 0 0 "[ . 1 . 2]" 1
249 1 14 CYS HA 1 31 VAL QG 4.230 . 4.270 3.283 2.581 3.987 . 0 0 "[ . 1 . 2]" 1
250 1 14 CYS QB 1 15 ARG H 3.180 . 3.210 2.444 2.180 2.612 . 0 0 "[ . 1 . 2]" 1
251 1 14 CYS QB 1 31 VAL QG 3.930 . 3.970 3.164 2.314 3.987 0.017 3 0 "[ . 1 . 2]" 1
252 1 14 CYS QB 1 33 CYS QB 4.370 . 4.410 2.810 2.034 4.103 . 0 0 "[ . 1 . 2]" 1
253 1 15 ARG H 1 15 ARG QB 2.810 . 2.840 2.382 2.141 2.560 . 0 0 "[ . 1 . 2]" 1
254 1 15 ARG H 1 15 ARG QG 3.540 . 3.580 2.429 2.069 3.597 0.017 7 0 "[ . 1 . 2]" 1
255 1 16 LYS H 1 16 LYS QG 3.690 . 3.730 2.883 1.959 3.824 0.094 20 0 "[ . 1 . 2]" 1
256 1 16 LYS QG 1 17 TYR H 4.730 . 4.780 4.012 3.166 4.690 . 0 0 "[ . 1 . 2]" 1
257 1 17 TYR HA 1 20 GLU QB 4.130 . 4.170 2.977 2.611 3.930 . 0 0 "[ . 1 . 2]" 1
258 1 17 TYR HB3 1 31 VAL QG 4.720 . 4.770 3.116 2.483 3.719 . 0 0 "[ . 1 . 2]" 1
259 1 17 TYR HD1 1 21 LEU QD 4.690 . 4.740 3.667 2.755 4.363 . 0 0 "[ . 1 . 2]" 1
260 1 17 TYR HD1 1 31 VAL QG 3.070 . 3.100 2.010 1.797 2.727 0.003 14 0 "[ . 1 . 2]" 1
261 1 17 TYR HE1 1 21 LEU QD 3.440 . 3.470 2.771 2.177 3.468 . 0 0 "[ . 1 . 2]" 1
262 1 17 TYR HE1 1 31 VAL QG 3.730 . 3.770 2.675 2.217 3.387 . 0 0 "[ . 1 . 2]" 1
263 1 18 ALA H 1 31 VAL QG 4.540 . 4.590 3.207 2.878 3.582 . 0 0 "[ . 1 . 2]" 1
264 1 18 ALA HA 1 21 LEU QB 4.100 . 4.140 2.806 2.339 3.269 . 0 0 "[ . 1 . 2]" 1
265 1 18 ALA HA 1 21 LEU QD 4.040 . 4.080 3.523 2.908 4.085 0.005 3 0 "[ . 1 . 2]" 1
266 1 18 ALA HA 1 31 VAL QG 3.590 . 3.630 2.526 1.912 3.386 . 0 0 "[ . 1 . 2]" 1
267 1 18 ALA MB 1 31 VAL QG 3.240 . 3.270 2.126 1.794 2.546 0.006 13 0 "[ . 1 . 2]" 1
268 1 19 GLU H 1 19 GLU QB 3.320 . 3.350 2.326 2.128 2.581 . 0 0 "[ . 1 . 2]" 1
269 1 19 GLU H 1 19 GLU QG 4.510 . 4.560 3.343 2.115 4.053 . 0 0 "[ . 1 . 2]" 1
270 1 19 GLU QB 1 20 GLU H 3.570 . 3.610 2.546 2.126 3.501 . 0 0 "[ . 1 . 2]" 1
271 1 20 GLU H 1 20 GLU QB 3.290 . 3.320 2.345 2.037 2.539 . 0 0 "[ . 1 . 2]" 1
272 1 20 GLU H 1 20 GLU QG 3.580 . 3.620 2.613 2.080 3.700 0.080 7 0 "[ . 1 . 2]" 1
273 1 20 GLU QB 1 21 LEU H 3.250 . 3.280 2.563 2.326 3.286 0.006 17 0 "[ . 1 . 2]" 1
274 1 21 LEU H 1 21 LEU QB 2.850 . 2.880 2.166 2.039 2.245 . 0 0 "[ . 1 . 2]" 1
275 1 21 LEU H 1 21 LEU QD 4.370 . 4.410 3.614 2.794 3.784 . 0 0 "[ . 1 . 2]" 1
276 1 21 LEU HA 1 21 LEU QD 3.050 . 3.080 2.189 1.865 2.864 . 0 0 "[ . 1 . 2]" 1
277 1 21 LEU HA 1 24 ARG QB 4.330 . 4.370 2.611 2.204 3.332 . 0 0 "[ . 1 . 2]" 1
278 1 21 LEU QB 1 22 SER H 3.430 . 3.460 2.536 2.331 2.727 . 0 0 "[ . 1 . 2]" 1
279 1 21 LEU QD 1 22 SER H 4.200 . 4.240 3.818 3.305 4.093 . 0 0 "[ . 1 . 2]" 1
280 1 21 LEU QD 1 22 SER HA 4.380 . 4.420 3.996 2.977 4.439 0.019 1 0 "[ . 1 . 2]" 1
281 1 21 LEU QD 1 22 SER QB 4.760 . 4.810 4.476 3.776 4.825 0.015 16 0 "[ . 1 . 2]" 1
282 1 21 LEU QD 1 23 ARG H 5.440 . 5.490 5.194 4.736 5.500 0.010 17 0 "[ . 1 . 2]" 1
283 1 21 LEU QD 1 24 ARG H 4.630 . 4.680 4.511 4.310 4.689 0.009 7 0 "[ . 1 . 2]" 1
284 1 21 LEU QD 1 24 ARG HE 5.430 . 5.480 4.863 3.201 5.488 0.008 5 0 "[ . 1 . 2]" 1
285 1 21 LEU QD 1 25 THR H 5.050 . 5.100 3.638 3.073 4.017 . 0 0 "[ . 1 . 2]" 1
286 1 21 LEU QD 1 31 VAL QG 3.330 . 3.360 3.191 2.038 3.387 0.027 19 0 "[ . 1 . 2]" 1
287 1 22 SER H 1 24 ARG QB 5.340 . 5.390 4.727 4.364 5.226 . 0 0 "[ . 1 . 2]" 1
288 1 23 ARG H 1 23 ARG QG 3.530 . 3.570 2.164 1.914 2.507 . 0 0 "[ . 1 . 2]" 1
289 1 23 ARG QG 1 24 ARG H 3.610 . 3.650 2.446 1.956 2.803 . 0 0 "[ . 1 . 2]" 1
290 1 23 ARG QG 1 24 ARG HA 4.340 . 4.380 3.567 3.152 4.399 0.019 17 0 "[ . 1 . 2]" 1
291 1 24 ARG H 1 24 ARG QB 2.780 . 2.810 2.252 2.146 2.301 . 0 0 "[ . 1 . 2]" 1
292 1 24 ARG QB 1 24 ARG HE 4.690 . 4.740 3.191 1.861 4.201 . 0 0 "[ . 1 . 2]" 1
293 1 24 ARG QB 1 25 THR H 3.730 . 3.770 2.375 2.008 2.750 . 0 0 "[ . 1 . 2]" 1
294 1 24 ARG QG 1 25 THR H 3.980 . 4.020 3.482 2.792 3.884 . 0 0 "[ . 1 . 2]" 1
295 1 27 CYS H 1 27 CYS QB 3.250 . 3.280 2.685 2.304 2.915 . 0 0 "[ . 1 . 2]" 1
296 1 27 CYS QB 1 28 GLU H 3.270 . 3.300 1.961 1.793 2.943 0.007 13 0 "[ . 1 . 2]" 1
297 1 27 CYS QB 1 29 VAL QG 4.580 . 4.630 3.635 2.544 4.576 . 0 0 "[ . 1 . 2]" 1
298 1 28 GLU H 1 28 GLU QB 3.230 . 3.260 2.447 2.369 3.016 . 0 0 "[ . 1 . 2]" 1
299 1 28 GLU HA 1 29 VAL QG 4.680 . 4.730 3.573 3.428 3.768 . 0 0 "[ . 1 . 2]" 1
300 1 28 GLU QB 1 29 VAL H 4.430 . 4.470 3.807 3.542 3.970 . 0 0 "[ . 1 . 2]" 1
301 1 29 VAL H 1 29 VAL QG 3.570 . 3.610 2.355 2.041 2.738 . 0 0 "[ . 1 . 2]" 1
302 1 29 VAL QG 1 30 GLU H 3.610 . 3.650 2.486 2.215 2.733 . 0 0 "[ . 1 . 2]" 1
303 1 30 GLU H 1 30 GLU QB 3.510 . 3.550 2.473 2.353 2.733 . 0 0 "[ . 1 . 2]" 1
304 1 30 GLU QB 1 31 VAL H 3.900 . 3.940 3.485 1.882 3.934 . 0 0 "[ . 1 . 2]" 1
305 1 30 GLU QG 1 31 VAL H 3.440 . 3.470 2.900 1.886 3.475 0.005 16 0 "[ . 1 . 2]" 1
306 1 31 VAL H 1 31 VAL QG 4.180 . 4.220 2.528 2.043 2.952 . 0 0 "[ . 1 . 2]" 1
307 1 31 VAL QG 1 32 GLU H 3.700 . 3.740 2.386 2.054 3.009 . 0 0 "[ . 1 . 2]" 1
308 1 31 VAL QG 1 32 GLU HA 4.080 . 4.120 3.567 3.408 3.686 . 0 0 "[ . 1 . 2]" 1
309 1 31 VAL QG 1 33 CYS H 4.830 . 4.880 4.298 3.831 4.595 . 0 0 "[ . 1 . 2]" 1
310 1 31 VAL QG 1 33 CYS QB 4.740 . 4.790 4.065 2.983 4.798 0.008 13 0 "[ . 1 . 2]" 1
311 1 32 GLU H 1 32 GLU QB 3.190 . 3.220 2.476 2.327 2.987 . 0 0 "[ . 1 . 2]" 1
312 1 33 CYS H 1 33 CYS QB 3.070 . 3.100 2.549 2.439 3.010 . 0 0 "[ . 1 . 2]" 1
313 1 33 CYS H 1 34 GLU QG 4.880 . 4.930 4.272 3.246 4.932 0.002 9 0 "[ . 1 . 2]" 1
314 1 34 GLU H 1 34 GLU QB 3.540 . 3.580 2.605 2.484 2.770 . 0 0 "[ . 1 . 2]" 1
315 1 34 GLU QG 1 35 THR H 4.330 . 4.370 4.049 3.786 4.388 0.018 9 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 6
_Distance_constraint_stats_list.Viol_count 119
_Distance_constraint_stats_list.Viol_total 85.873
_Distance_constraint_stats_list.Viol_max 0.089
_Distance_constraint_stats_list.Viol_rms 0.0137
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0358
_Distance_constraint_stats_list.Viol_average_violations_only 0.0361
_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 CYS 2.265 0.089 11 0 "[ . 1 . 2]"
1 14 CYS 2.029 0.072 5 0 "[ . 1 . 2]"
1 27 CYS 2.265 0.089 11 0 "[ . 1 . 2]"
1 33 CYS 2.029 0.072 5 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 1 CYS SG 1 27 CYS SG . . 2.000 2.032 2.028 2.040 0.040 11 0 "[ . 1 . 2]" 2
2 1 1 CYS SG 1 27 CYS CB . . 3.000 3.033 3.016 3.089 0.089 11 0 "[ . 1 . 2]" 2
3 1 1 CYS CB 1 27 CYS SG . . 3.000 3.048 3.030 3.073 0.073 11 0 "[ . 1 . 2]" 2
4 1 14 CYS SG 1 33 CYS SG . . 2.000 2.031 2.026 2.034 0.034 8 0 "[ . 1 . 2]" 2
5 1 14 CYS SG 1 33 CYS CB . . 3.000 3.037 3.021 3.067 0.067 3 0 "[ . 1 . 2]" 2
6 1 14 CYS CB 1 33 CYS SG . . 3.000 3.034 3.000 3.072 0.072 5 0 "[ . 1 . 2]" 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 40
_Distance_constraint_stats_list.Viol_count 132
_Distance_constraint_stats_list.Viol_total 15.591
_Distance_constraint_stats_list.Viol_max 0.018
_Distance_constraint_stats_list.Viol_rms 0.0028
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0010
_Distance_constraint_stats_list.Viol_average_violations_only 0.0059
_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 CYS 0.082 0.016 10 0 "[ . 1 . 2]"
1 3 GLN 0.077 0.017 12 0 "[ . 1 . 2]"
1 5 ARG 0.056 0.014 13 0 "[ . 1 . 2]"
1 7 TYR 0.022 0.010 11 0 "[ . 1 . 2]"
1 9 GLY 0.060 0.011 13 0 "[ . 1 . 2]"
1 10 SER 0.060 0.014 7 0 "[ . 1 . 2]"
1 11 GLU 0.011 0.006 3 0 "[ . 1 . 2]"
1 12 GLU 0.045 0.014 19 0 "[ . 1 . 2]"
1 13 GLU 0.010 0.004 12 0 "[ . 1 . 2]"
1 14 CYS 0.159 0.014 7 0 "[ . 1 . 2]"
1 15 ARG 0.015 0.006 3 0 "[ . 1 . 2]"
1 16 LYS 0.062 0.014 19 0 "[ . 1 . 2]"
1 17 TYR 0.047 0.010 4 0 "[ . 1 . 2]"
1 18 ALA 0.117 0.013 11 0 "[ . 1 . 2]"
1 19 GLU 0.064 0.018 16 0 "[ . 1 . 2]"
1 20 GLU 0.087 0.014 4 0 "[ . 1 . 2]"
1 21 LEU 0.089 0.015 9 0 "[ . 1 . 2]"
1 22 SER 0.018 0.008 14 0 "[ . 1 . 2]"
1 23 ARG 0.059 0.018 16 0 "[ . 1 . 2]"
1 24 ARG 0.070 0.014 4 0 "[ . 1 . 2]"
1 25 THR 0.052 0.015 9 0 "[ . 1 . 2]"
1 28 GLU 0.135 0.017 12 0 "[ . 1 . 2]"
1 30 GLU 0.054 0.014 13 0 "[ . 1 . 2]"
1 32 GLU 0.044 0.010 11 0 "[ . 1 . 2]"
1 34 GLU 0.064 0.011 13 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 10 SER O 1 14 CYS H 2.000 . 2.000 1.976 1.871 2.014 0.014 7 0 "[ . 1 . 2]" 3
2 1 10 SER O 1 14 CYS N 3.000 2.700 3.000 2.925 2.788 2.993 . 0 0 "[ . 1 . 2]" 3
3 1 11 GLU O 1 15 ARG H 2.000 . 2.000 1.920 1.797 2.006 0.006 3 0 "[ . 1 . 2]" 3
4 1 11 GLU O 1 15 ARG N 3.000 2.700 3.000 2.859 2.701 2.969 . 0 0 "[ . 1 . 2]" 3
5 1 12 GLU O 1 16 LYS H 2.000 . 2.000 1.925 1.805 2.014 0.014 19 0 "[ . 1 . 2]" 3
6 1 12 GLU O 1 16 LYS N 3.000 2.700 3.000 2.868 2.719 2.990 . 0 0 "[ . 1 . 2]" 3
7 1 13 GLU O 1 17 TYR H 2.000 . 2.000 1.941 1.872 2.004 0.004 12 0 "[ . 1 . 2]" 3
8 1 13 GLU O 1 17 TYR N 3.000 2.700 3.000 2.872 2.723 2.982 . 0 0 "[ . 1 . 2]" 3
9 1 14 CYS O 1 18 ALA H 2.000 . 2.000 1.981 1.888 2.013 0.013 11 0 "[ . 1 . 2]" 3
10 1 14 CYS O 1 18 ALA N 3.000 2.700 3.000 2.918 2.799 2.990 . 0 0 "[ . 1 . 2]" 3
11 1 15 ARG O 1 19 GLU H 2.000 . 2.000 1.932 1.824 2.002 0.002 16 0 "[ . 1 . 2]" 3
12 1 15 ARG O 1 19 GLU N 3.000 2.700 3.000 2.873 2.747 2.976 . 0 0 "[ . 1 . 2]" 3
13 1 16 LYS O 1 20 GLU H 2.000 . 2.000 1.924 1.798 2.008 0.008 12 0 "[ . 1 . 2]" 3
14 1 16 LYS O 1 20 GLU N 3.000 2.700 3.000 2.891 2.767 2.976 . 0 0 "[ . 1 . 2]" 3
15 1 17 TYR O 1 21 LEU H 2.000 . 2.000 1.979 1.881 2.010 0.010 4 0 "[ . 1 . 2]" 3
16 1 17 TYR O 1 21 LEU N 3.000 2.700 3.000 2.907 2.787 2.985 . 0 0 "[ . 1 . 2]" 3
17 1 18 ALA O 1 22 SER H 2.000 . 2.000 1.951 1.860 2.008 0.008 14 0 "[ . 1 . 2]" 3
18 1 18 ALA O 1 22 SER N 3.000 2.700 3.000 2.863 2.762 2.961 . 0 0 "[ . 1 . 2]" 3
19 1 19 GLU O 1 23 ARG H 2.000 . 2.000 1.965 1.843 2.018 0.018 16 0 "[ . 1 . 2]" 3
20 1 19 GLU O 1 23 ARG N 3.000 2.700 3.000 2.908 2.798 2.996 . 0 0 "[ . 1 . 2]" 3
21 1 20 GLU O 1 24 ARG H 2.000 . 2.000 1.982 1.808 2.014 0.014 4 0 "[ . 1 . 2]" 3
22 1 20 GLU O 1 24 ARG N 3.000 2.700 3.000 2.796 2.697 2.885 0.003 16 0 "[ . 1 . 2]" 3
23 1 21 LEU O 1 25 THR H 2.000 . 2.000 1.978 1.832 2.015 0.015 9 0 "[ . 1 . 2]" 3
24 1 21 LEU O 1 25 THR N 3.000 2.700 3.000 2.933 2.804 2.983 . 0 0 "[ . 1 . 2]" 3
25 1 3 GLN H 1 28 GLU O 2.000 . 2.000 1.947 1.813 2.017 0.017 12 0 "[ . 1 . 2]" 3
26 1 3 GLN N 1 28 GLU O 3.000 2.700 3.000 2.869 2.742 2.970 . 0 0 "[ . 1 . 2]" 3
27 1 5 ARG H 1 30 GLU O 2.000 . 2.000 1.917 1.803 2.014 0.014 13 0 "[ . 1 . 2]" 3
28 1 5 ARG N 1 30 GLU O 3.000 2.700 3.000 2.846 2.746 2.953 . 0 0 "[ . 1 . 2]" 3
29 1 7 TYR H 1 32 GLU O 2.000 . 2.000 1.884 1.806 2.010 0.010 11 0 "[ . 1 . 2]" 3
30 1 7 TYR N 1 32 GLU O 3.000 2.700 3.000 2.810 2.692 2.924 0.008 9 0 "[ . 1 . 2]" 3
31 1 9 GLY H 1 34 GLU O 2.000 . 2.000 1.949 1.856 2.011 0.011 13 0 "[ . 1 . 2]" 3
32 1 9 GLY N 1 34 GLU O 3.000 2.700 3.000 2.859 2.698 2.924 0.002 20 0 "[ . 1 . 2]" 3
33 1 1 CYS O 1 28 GLU H 2.000 . 2.000 1.938 1.795 2.016 0.016 10 0 "[ . 1 . 2]" 3
34 1 1 CYS O 1 28 GLU N 3.000 2.700 3.000 2.882 2.704 2.984 . 0 0 "[ . 1 . 2]" 3
35 1 3 GLN O 1 30 GLU H 2.000 . 2.000 1.890 1.796 2.010 0.010 8 0 "[ . 1 . 2]" 3
36 1 3 GLN O 1 30 GLU N 3.000 2.700 3.000 2.818 2.700 2.928 . 0 0 "[ . 1 . 2]" 3
37 1 5 ARG O 1 32 GLU H 2.000 . 2.000 1.947 1.856 2.007 0.007 7 0 "[ . 1 . 2]" 3
38 1 5 ARG O 1 32 GLU N 3.000 2.700 3.000 2.827 2.698 2.960 0.002 2 0 "[ . 1 . 2]" 3
39 1 7 TYR O 1 34 GLU H 2.000 . 2.000 1.884 1.798 2.000 0.002 8 0 "[ . 1 . 2]" 3
40 1 7 TYR O 1 34 GLU N 3.000 2.700 3.000 2.795 2.702 2.935 . 0 0 "[ . 1 . 2]" 3
stop_
save_
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