NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
604519 |
2n9t   |
25917 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2n9t
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 362
_Distance_constraint_stats_list.Viol_count 593
_Distance_constraint_stats_list.Viol_total 457.875
_Distance_constraint_stats_list.Viol_max 0.230
_Distance_constraint_stats_list.Viol_rms 0.0146
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0032
_Distance_constraint_stats_list.Viol_average_violations_only 0.0386
_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 TYR 0.116 0.041 4 0 "[ . 1 . 2]"
1 2 CYS 1.207 0.230 11 0 "[ . 1 . 2]"
1 3 GLN 4.314 0.230 11 0 "[ . 1 . 2]"
1 4 LYS 3.161 0.133 7 0 "[ . 1 . 2]"
1 5 TRP 4.851 0.133 7 0 "[ . 1 . 2]"
1 6 MET 2.331 0.112 17 0 "[ . 1 . 2]"
1 7 TRP 1.368 0.069 13 0 "[ . 1 . 2]"
1 8 THR 1.021 0.078 3 0 "[ . 1 . 2]"
1 9 CYS 0.463 0.094 8 0 "[ . 1 . 2]"
1 10 ASP 0.455 0.174 8 0 "[ . 1 . 2]"
1 11 SER 0.365 0.174 8 0 "[ . 1 . 2]"
1 12 GLU 0.245 0.054 11 0 "[ . 1 . 2]"
1 13 ARG 1.826 0.100 6 0 "[ . 1 . 2]"
1 14 LYS 1.517 0.104 4 0 "[ . 1 . 2]"
1 15 CYS 0.764 0.071 15 0 "[ . 1 . 2]"
1 16 CYS 0.883 0.084 16 0 "[ . 1 . 2]"
1 17 GLU 1.034 0.125 16 0 "[ . 1 . 2]"
1 18 GLY 0.184 0.051 11 0 "[ . 1 . 2]"
1 19 MET 0.443 0.080 20 0 "[ . 1 . 2]"
1 20 VAL 0.150 0.029 18 0 "[ . 1 . 2]"
1 21 CYS 1.261 0.164 15 0 "[ . 1 . 2]"
1 22 ARG 3.454 0.164 15 0 "[ . 1 . 2]"
1 23 LEU 1.226 0.105 6 0 "[ . 1 . 2]"
1 24 TRP 2.388 0.075 17 0 "[ . 1 . 2]"
1 25 CYS 0.193 0.039 15 0 "[ . 1 . 2]"
1 26 LYS 1.314 0.132 9 0 "[ . 1 . 2]"
1 27 LYS 0.268 0.080 20 0 "[ . 1 . 2]"
1 28 LYS 0.728 0.170 14 0 "[ . 1 . 2]"
1 29 LEU 0.798 0.170 14 0 "[ . 1 . 2]"
1 30 TRP 0.861 0.113 7 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 26 LYS H 1 26 LYS HB2 4.130 . 4.130 2.783 2.515 3.869 . 0 0 "[ . 1 . 2]" 1
2 1 26 LYS H 1 26 LYS HB3 4.130 . 4.130 3.785 3.461 3.903 . 0 0 "[ . 1 . 2]" 1
3 1 26 LYS H 1 26 LYS HG2 4.290 . 4.290 4.105 2.622 4.313 0.023 6 0 "[ . 1 . 2]" 1
4 1 26 LYS H 1 26 LYS HG3 4.290 . 4.290 3.234 2.813 3.538 . 0 0 "[ . 1 . 2]" 1
5 1 3 GLN H 1 3 GLN HB2 3.500 . 3.500 2.309 2.147 2.518 . 0 0 "[ . 1 . 2]" 1
6 1 3 GLN H 1 3 GLN HB3 4.060 . 4.060 3.550 3.456 3.681 . 0 0 "[ . 1 . 2]" 1
7 1 3 GLN H 1 3 GLN HG3 4.270 . 4.270 4.015 3.877 4.255 . 0 0 "[ . 1 . 2]" 1
8 1 15 CYS H 1 15 CYS HB3 4.080 . 4.080 3.550 3.442 3.657 . 0 0 "[ . 1 . 2]" 1
9 1 15 CYS H 1 15 CYS HB2 3.370 . 3.370 2.574 2.336 2.733 . 0 0 "[ . 1 . 2]" 1
10 1 5 TRP HA 1 6 MET H 3.050 . 3.050 3.100 3.061 3.162 0.112 17 0 "[ . 1 . 2]" 1
11 1 6 MET H 1 6 MET HG3 4.590 . 4.590 3.244 3.130 3.380 . 0 0 "[ . 1 . 2]" 1
12 1 6 MET H 1 6 MET HG2 4.470 . 4.470 2.123 1.996 2.241 . 0 0 "[ . 1 . 2]" 1
13 1 20 VAL H 1 20 VAL QG 3.290 . 3.290 2.056 1.898 2.423 . 0 0 "[ . 1 . 2]" 1
14 1 16 CYS H 1 16 CYS HB3 3.750 . 3.750 3.582 3.476 3.631 . 0 0 "[ . 1 . 2]" 1
15 1 21 CYS H 1 21 CYS HB2 3.310 . 3.310 2.636 2.432 2.817 . 0 0 "[ . 1 . 2]" 1
16 1 21 CYS H 1 21 CYS HB3 3.450 . 3.450 2.409 2.350 2.499 . 0 0 "[ . 1 . 2]" 1
17 1 7 TRP H 1 7 TRP HB3 3.870 . 3.870 3.757 3.702 3.842 . 0 0 "[ . 1 . 2]" 1
18 1 7 TRP H 1 7 TRP HB2 3.260 . 3.260 2.692 2.609 2.771 . 0 0 "[ . 1 . 2]" 1
19 1 25 CYS H 1 25 CYS HB2 3.250 . 3.250 2.480 2.367 2.672 . 0 0 "[ . 1 . 2]" 1
20 1 25 CYS H 1 25 CYS HB3 3.670 . 3.670 3.581 3.541 3.606 . 0 0 "[ . 1 . 2]" 1
21 1 8 THR H 1 8 THR MG 3.520 . 3.520 2.705 2.451 2.947 . 0 0 "[ . 1 . 2]" 1
22 1 27 LYS H 1 27 LYS QG 3.620 . 3.620 2.122 1.901 2.474 . 0 0 "[ . 1 . 2]" 1
23 1 27 LYS H 1 27 LYS HB3 3.790 . 3.790 2.941 2.601 3.632 . 0 0 "[ . 1 . 2]" 1
24 1 27 LYS H 1 27 LYS HB2 3.790 . 3.790 3.476 2.478 3.726 . 0 0 "[ . 1 . 2]" 1
25 1 11 SER H 1 11 SER QB 3.300 . 3.300 2.430 2.251 2.701 . 0 0 "[ . 1 . 2]" 1
26 1 22 ARG H 1 22 ARG HB2 3.880 . 3.880 2.797 2.293 3.294 . 0 0 "[ . 1 . 2]" 1
27 1 22 ARG H 1 22 ARG HB3 3.550 . 3.550 3.259 2.720 3.638 0.088 2 0 "[ . 1 . 2]" 1
28 1 22 ARG H 1 22 ARG HG3 5.190 . 5.190 4.625 4.372 4.792 . 0 0 "[ . 1 . 2]" 1
29 1 28 LYS HB3 1 29 LEU H 4.360 . 4.360 3.811 2.777 4.323 . 0 0 "[ . 1 . 2]" 1
30 1 12 GLU H 1 12 GLU HB3 3.810 . 3.810 3.610 3.562 3.716 . 0 0 "[ . 1 . 2]" 1
31 1 12 GLU H 1 12 GLU HB2 3.810 . 3.810 2.442 2.318 2.645 . 0 0 "[ . 1 . 2]" 1
32 1 13 ARG H 1 13 ARG QB 3.360 . 3.360 2.309 2.113 2.451 . 0 0 "[ . 1 . 2]" 1
33 1 13 ARG H 1 13 ARG HG3 4.740 . 4.740 4.416 4.093 4.507 . 0 0 "[ . 1 . 2]" 1
34 1 5 TRP H 1 5 TRP QB 2.910 . 2.910 2.875 2.758 2.935 0.025 7 0 "[ . 1 . 2]" 1
35 1 24 TRP H 1 24 TRP HB3 4.090 . 4.090 3.769 3.676 4.145 0.055 4 0 "[ . 1 . 2]" 1
36 1 14 LYS H 1 14 LYS HB3 3.850 . 3.850 3.461 2.833 3.785 . 0 0 "[ . 1 . 2]" 1
37 1 14 LYS H 1 14 LYS HB2 3.850 . 3.850 2.945 2.415 3.745 . 0 0 "[ . 1 . 2]" 1
38 1 19 MET H 1 19 MET QG 3.880 . 3.880 2.648 2.482 2.826 . 0 0 "[ . 1 . 2]" 1
39 1 19 MET H 1 19 MET HB2 3.510 . 3.510 2.501 2.427 2.561 . 0 0 "[ . 1 . 2]" 1
40 1 19 MET HB3 1 20 VAL H 3.900 . 3.900 2.549 2.360 2.928 . 0 0 "[ . 1 . 2]" 1
41 1 20 VAL HA 1 21 CYS H 3.010 . 3.010 2.133 2.021 2.203 . 0 0 "[ . 1 . 2]" 1
42 1 20 VAL HB 1 21 CYS H 4.210 . 4.210 3.877 2.844 4.239 0.029 18 0 "[ . 1 . 2]" 1
43 1 20 VAL QG 1 21 CYS H 3.670 . 3.670 2.753 2.305 3.503 . 0 0 "[ . 1 . 2]" 1
44 1 20 VAL HA 1 20 VAL QG 3.320 . 3.320 2.256 2.130 2.414 . 0 0 "[ . 1 . 2]" 1
45 1 21 CYS H 1 22 ARG H 5.150 . 5.150 4.396 4.220 4.531 . 0 0 "[ . 1 . 2]" 1
46 1 21 CYS HB3 1 22 ARG H 4.660 . 4.660 4.156 3.998 4.297 . 0 0 "[ . 1 . 2]" 1
47 1 21 CYS HB2 1 22 ARG H 4.740 . 4.740 4.272 4.067 4.465 . 0 0 "[ . 1 . 2]" 1
48 1 21 CYS HA 1 22 ARG H 3.000 . 3.000 2.120 2.068 2.190 . 0 0 "[ . 1 . 2]" 1
49 1 22 ARG HA 1 22 ARG HD3 4.300 . 4.300 2.714 1.992 3.749 . 0 0 "[ . 1 . 2]" 1
50 1 22 ARG HA 1 22 ARG HD2 4.300 . 4.300 2.765 2.022 3.852 . 0 0 "[ . 1 . 2]" 1
51 1 23 LEU H 1 23 LEU QD 3.810 . 3.810 2.682 1.741 3.223 . 0 0 "[ . 1 . 2]" 1
52 1 23 LEU H 1 23 LEU HB3 4.150 . 4.150 3.588 2.627 3.692 . 0 0 "[ . 1 . 2]" 1
53 1 23 LEU H 1 23 LEU HB2 4.150 . 4.150 2.635 2.462 3.677 . 0 0 "[ . 1 . 2]" 1
54 1 8 THR HB 1 9 CYS H 3.560 . 3.560 2.893 2.643 3.120 . 0 0 "[ . 1 . 2]" 1
55 1 8 THR MG 1 9 CYS H 4.050 . 4.050 3.610 3.444 3.801 . 0 0 "[ . 1 . 2]" 1
56 1 9 CYS HA 1 10 ASP H 3.200 . 3.200 2.466 2.331 2.599 . 0 0 "[ . 1 . 2]" 1
57 1 9 CYS HB3 1 10 ASP H 3.910 . 3.910 3.612 3.509 3.722 . 0 0 "[ . 1 . 2]" 1
58 1 9 CYS HB2 1 10 ASP H 3.940 . 3.940 2.290 2.112 2.574 . 0 0 "[ . 1 . 2]" 1
59 1 10 ASP QB 1 11 SER H 2.830 . 2.830 2.173 1.824 2.864 0.034 18 0 "[ . 1 . 2]" 1
60 1 10 ASP HA 1 11 SER H 3.370 . 3.370 2.699 2.546 2.887 . 0 0 "[ . 1 . 2]" 1
61 1 17 GLU H 1 17 GLU QG 4.420 . 4.420 4.034 2.882 4.484 0.064 14 0 "[ . 1 . 2]" 1
62 1 17 GLU H 1 17 GLU HB2 3.220 . 3.220 3.205 3.080 3.345 0.125 16 0 "[ . 1 . 2]" 1
63 1 17 GLU HA 1 18 GLY H 3.090 . 3.090 3.019 2.944 3.110 0.020 19 0 "[ . 1 . 2]" 1
64 1 17 GLU QG 1 18 GLY H 4.890 . 4.890 4.514 4.389 4.841 . 0 0 "[ . 1 . 2]" 1
65 1 17 GLU HB2 1 18 GLY H 4.730 . 4.730 4.274 3.621 4.483 . 0 0 "[ . 1 . 2]" 1
66 1 17 GLU HB3 1 18 GLY H 4.150 . 4.150 3.978 3.808 4.201 0.051 11 0 "[ . 1 . 2]" 1
67 1 23 LEU H 1 23 LEU HG 4.190 . 4.190 2.706 2.079 3.972 . 0 0 "[ . 1 . 2]" 1
68 1 16 CYS H 1 16 CYS HB2 3.750 . 3.750 2.503 2.424 2.612 . 0 0 "[ . 1 . 2]" 1
69 1 16 CYS HA 1 17 GLU H 3.020 . 3.020 2.338 2.196 2.471 . 0 0 "[ . 1 . 2]" 1
70 1 22 ARG HA 1 23 LEU H 2.930 . 2.930 2.930 2.684 3.029 0.099 13 0 "[ . 1 . 2]" 1
71 1 22 ARG HB2 1 23 LEU H 3.950 . 3.950 3.380 2.867 3.757 . 0 0 "[ . 1 . 2]" 1
72 1 22 ARG HB2 1 24 TRP H 4.350 . 4.350 3.837 2.577 4.396 0.046 4 0 "[ . 1 . 2]" 1
73 1 22 ARG HB3 1 23 LEU H 4.130 . 4.130 2.112 1.647 2.786 . 0 0 "[ . 1 . 2]" 1
74 1 22 ARG HB3 1 24 TRP H 4.670 . 4.670 2.817 2.176 4.680 0.010 5 0 "[ . 1 . 2]" 1
75 1 22 ARG HG3 1 23 LEU H 4.340 . 4.340 2.729 1.638 4.347 0.007 5 0 "[ . 1 . 2]" 1
76 1 5 TRP H 1 6 MET H 5.500 . 5.500 4.639 4.570 4.691 . 0 0 "[ . 1 . 2]" 1
77 1 22 ARG H 1 24 TRP H 4.010 . 4.010 3.884 3.366 4.037 0.027 16 0 "[ . 1 . 2]" 1
78 1 10 ASP H 1 11 SER H 5.280 . 5.280 4.275 4.175 4.354 . 0 0 "[ . 1 . 2]" 1
79 1 16 CYS H 1 17 GLU H 4.660 . 4.660 4.623 4.573 4.659 . 0 0 "[ . 1 . 2]" 1
80 1 8 THR H 1 9 CYS H 4.970 . 4.970 4.529 4.461 4.610 . 0 0 "[ . 1 . 2]" 1
81 1 18 GLY H 1 19 MET H 3.500 . 3.500 2.660 2.522 2.829 . 0 0 "[ . 1 . 2]" 1
82 1 19 MET HA 1 20 VAL H 3.090 . 3.090 2.348 2.106 2.434 . 0 0 "[ . 1 . 2]" 1
83 1 3 GLN HB3 1 16 CYS H 4.230 . 4.230 4.099 3.596 4.314 0.084 16 0 "[ . 1 . 2]" 1
84 1 19 MET QG 1 20 VAL H 4.580 . 4.580 3.885 3.681 4.364 . 0 0 "[ . 1 . 2]" 1
85 1 19 MET HB2 1 20 VAL H 3.970 . 3.970 3.708 3.551 3.991 0.021 7 0 "[ . 1 . 2]" 1
86 1 15 CYS HA 1 16 CYS H 2.990 . 2.990 2.073 1.957 2.155 . 0 0 "[ . 1 . 2]" 1
87 1 15 CYS HB2 1 16 CYS H 4.690 . 4.690 4.161 4.074 4.279 . 0 0 "[ . 1 . 2]" 1
88 1 15 CYS HB3 1 16 CYS H 3.450 . 3.450 3.441 3.244 3.521 0.071 15 0 "[ . 1 . 2]" 1
89 1 14 LYS HA 1 15 CYS H 2.990 . 2.990 2.249 2.074 2.424 . 0 0 "[ . 1 . 2]" 1
90 1 13 ARG HA 1 14 LYS H 2.930 . 2.930 2.061 1.941 2.160 . 0 0 "[ . 1 . 2]" 1
91 1 12 GLU HB3 1 13 ARG H 4.300 . 4.300 3.691 3.295 4.159 . 0 0 "[ . 1 . 2]" 1
92 1 12 GLU HB2 1 13 ARG H 4.300 . 4.300 2.710 2.176 3.427 . 0 0 "[ . 1 . 2]" 1
93 1 13 ARG QB 1 14 LYS H 4.040 . 4.040 3.771 3.276 3.885 . 0 0 "[ . 1 . 2]" 1
94 1 13 ARG HG2 1 14 LYS H 4.790 . 4.790 4.824 4.691 4.890 0.100 6 0 "[ . 1 . 2]" 1
95 1 13 ARG HG3 1 14 LYS H 3.360 . 3.360 3.358 3.256 3.447 0.087 3 0 "[ . 1 . 2]" 1
96 1 11 SER QB 1 12 GLU H 3.820 . 3.820 2.726 2.262 3.338 . 0 0 "[ . 1 . 2]" 1
97 1 8 THR HA 1 8 THR MG 3.610 . 3.610 2.248 2.196 2.293 . 0 0 "[ . 1 . 2]" 1
98 1 19 MET HA 1 19 MET QG 3.900 . 3.900 2.436 2.316 2.965 . 0 0 "[ . 1 . 2]" 1
99 1 27 LYS HB3 1 28 LYS H 4.330 . 4.330 3.637 2.766 4.009 . 0 0 "[ . 1 . 2]" 1
100 1 26 LYS HA 1 27 LYS H 3.100 . 3.100 2.369 2.219 2.534 . 0 0 "[ . 1 . 2]" 1
101 1 7 TRP HA 1 7 TRP HD1 3.690 . 3.690 3.126 2.878 3.361 . 0 0 "[ . 1 . 2]" 1
102 1 24 TRP H 1 24 TRP HB2 3.990 . 3.990 2.750 2.580 3.609 . 0 0 "[ . 1 . 2]" 1
103 1 23 LEU HA 1 23 LEU QD 3.440 . 3.440 2.290 2.045 3.403 . 0 0 "[ . 1 . 2]" 1
104 1 2 CYS HA 1 3 GLN H 3.210 . 3.210 2.203 1.915 2.653 . 0 0 "[ . 1 . 2]" 1
105 1 2 CYS HB3 1 3 GLN H 3.930 . 3.930 3.089 2.300 3.880 . 0 0 "[ . 1 . 2]" 1
106 1 2 CYS HB2 1 3 GLN H 3.930 . 3.930 3.823 3.610 3.967 0.037 8 0 "[ . 1 . 2]" 1
107 1 14 LYS HB3 1 15 CYS H 4.160 . 4.160 3.150 2.407 4.090 . 0 0 "[ . 1 . 2]" 1
108 1 14 LYS HB2 1 15 CYS H 4.160 . 4.160 3.455 2.379 4.143 . 0 0 "[ . 1 . 2]" 1
109 1 24 TRP HA 1 25 CYS H 3.230 . 3.230 2.127 1.970 2.254 . 0 0 "[ . 1 . 2]" 1
110 1 25 CYS HA 1 26 LYS H 2.930 . 2.930 2.143 2.041 2.299 . 0 0 "[ . 1 . 2]" 1
111 1 27 LYS HA 1 28 LYS H 3.140 . 3.140 2.325 2.093 2.623 . 0 0 "[ . 1 . 2]" 1
112 1 29 LEU HA 1 30 TRP H 3.570 . 3.570 2.727 2.029 3.525 . 0 0 "[ . 1 . 2]" 1
113 1 5 TRP QB 1 5 TRP HD1 3.520 . 3.520 3.095 2.882 3.260 . 0 0 "[ . 1 . 2]" 1
114 1 24 TRP HB3 1 25 CYS H 3.800 . 3.800 3.151 2.757 3.607 . 0 0 "[ . 1 . 2]" 1
115 1 8 THR H 1 8 THR HB 3.490 . 3.490 3.526 3.475 3.568 0.078 3 0 "[ . 1 . 2]" 1
116 1 8 THR HA 1 9 CYS H 2.560 . 2.560 2.275 2.192 2.366 . 0 0 "[ . 1 . 2]" 1
117 1 7 TRP HA 1 8 THR H 3.080 . 3.080 2.551 2.430 2.706 . 0 0 "[ . 1 . 2]" 1
118 1 7 TRP HB3 1 8 THR H 4.340 . 4.340 2.264 1.988 2.532 . 0 0 "[ . 1 . 2]" 1
119 1 7 TRP HB2 1 8 THR H 3.790 . 3.790 3.642 3.417 3.797 0.007 15 0 "[ . 1 . 2]" 1
120 1 7 TRP HB2 1 7 TRP HE3 3.970 . 3.970 3.600 3.433 3.683 . 0 0 "[ . 1 . 2]" 1
121 1 7 TRP HB3 1 7 TRP HE3 3.720 . 3.720 2.412 2.342 2.488 . 0 0 "[ . 1 . 2]" 1
122 1 3 GLN HE22 1 7 TRP HB3 4.730 . 4.730 4.640 4.287 4.799 0.069 13 0 "[ . 1 . 2]" 1
123 1 3 GLN HE22 1 7 TRP HB2 5.500 . 5.500 5.300 4.884 5.503 0.003 18 0 "[ . 1 . 2]" 1
124 1 5 TRP QB 1 5 TRP HE3 2.760 . 2.760 2.427 2.299 2.560 . 0 0 "[ . 1 . 2]" 1
125 1 3 GLN HE22 1 3 GLN HG2 4.090 . 4.090 3.946 3.772 4.027 . 0 0 "[ . 1 . 2]" 1
126 1 3 GLN HB3 1 3 GLN HE22 5.140 . 5.140 5.112 5.025 5.183 0.043 7 0 "[ . 1 . 2]" 1
127 1 4 LYS HA 1 5 TRP H 3.300 . 3.300 2.003 1.921 2.097 . 0 0 "[ . 1 . 2]" 1
128 1 3 GLN HB3 1 7 TRP HE3 4.760 . 4.760 4.730 4.431 4.803 0.043 20 0 "[ . 1 . 2]" 1
129 1 4 LYS QE 1 7 TRP HZ2 4.480 . 4.480 3.108 2.454 4.114 . 0 0 "[ . 1 . 2]" 1
130 1 4 LYS QE 1 7 TRP HH2 5.000 . 5.000 4.094 2.858 4.770 . 0 0 "[ . 1 . 2]" 1
131 1 4 LYS HB3 1 5 TRP H 3.550 . 3.550 3.473 3.411 3.560 0.010 1 0 "[ . 1 . 2]" 1
132 1 7 TRP H 1 8 THR HA 4.960 . 4.960 4.638 4.445 4.796 . 0 0 "[ . 1 . 2]" 1
133 1 3 GLN H 1 15 CYS HA 3.870 . 3.870 3.537 3.077 3.928 0.058 20 0 "[ . 1 . 2]" 1
134 1 25 CYS HB3 1 26 LYS H 4.250 . 4.250 3.251 2.945 3.530 . 0 0 "[ . 1 . 2]" 1
135 1 20 VAL QG 1 26 LYS H 4.690 . 4.690 3.361 2.511 4.592 . 0 0 "[ . 1 . 2]" 1
136 1 5 TRP HD1 1 6 MET HB3 5.360 . 5.360 3.521 2.657 4.483 . 0 0 "[ . 1 . 2]" 1
137 1 13 ARG QB 1 13 ARG HE 3.690 . 3.690 2.057 1.800 3.019 . 0 0 "[ . 1 . 2]" 1
138 1 13 ARG HE 1 13 ARG HG2 3.760 . 3.760 2.878 2.523 3.819 0.059 2 0 "[ . 1 . 2]" 1
139 1 13 ARG HE 1 13 ARG HG3 3.930 . 3.930 3.534 2.957 3.678 . 0 0 "[ . 1 . 2]" 1
140 1 27 LYS QG 1 28 LYS H 4.440 . 4.440 3.696 3.104 4.185 . 0 0 "[ . 1 . 2]" 1
141 1 28 LYS H 1 28 LYS QG 4.640 . 4.640 2.554 1.825 3.992 . 0 0 "[ . 1 . 2]" 1
142 1 10 ASP H 1 13 ARG QB 3.570 . 3.570 2.337 1.814 2.775 . 0 0 "[ . 1 . 2]" 1
143 1 10 ASP H 1 13 ARG HG2 4.710 . 4.710 4.290 3.483 4.744 0.034 3 0 "[ . 1 . 2]" 1
144 1 10 ASP H 1 13 ARG HG3 5.100 . 5.100 3.955 3.431 4.995 . 0 0 "[ . 1 . 2]" 1
145 1 5 TRP HD1 1 27 LYS QG 4.680 . 4.680 3.713 2.653 4.614 . 0 0 "[ . 1 . 2]" 1
146 1 23 LEU HB3 1 24 TRP HE3 4.400 . 4.400 3.294 2.598 4.414 0.014 14 0 "[ . 1 . 2]" 1
147 1 23 LEU QD 1 24 TRP HE3 4.300 . 4.300 3.594 2.329 4.199 . 0 0 "[ . 1 . 2]" 1
148 1 23 LEU HB2 1 24 TRP HE3 4.400 . 4.400 2.773 2.284 3.695 . 0 0 "[ . 1 . 2]" 1
149 1 5 TRP HD1 1 26 LYS HA 3.580 . 3.580 2.762 2.096 3.360 . 0 0 "[ . 1 . 2]" 1
150 1 4 LYS HB2 1 5 TRP H 4.490 . 4.490 4.246 4.184 4.388 . 0 0 "[ . 1 . 2]" 1
151 1 4 LYS HG2 1 5 TRP H 5.500 . 5.500 4.481 4.195 5.530 0.030 19 0 "[ . 1 . 2]" 1
152 1 4 LYS H 1 7 TRP HB2 5.050 . 5.050 3.730 3.275 4.091 . 0 0 "[ . 1 . 2]" 1
153 1 24 TRP HA 1 24 TRP HD1 5.050 . 5.050 3.028 2.827 3.197 . 0 0 "[ . 1 . 2]" 1
154 1 19 MET HB2 1 26 LYS H 5.060 . 5.060 4.468 3.997 5.065 0.005 4 0 "[ . 1 . 2]" 1
155 1 19 MET HB3 1 26 LYS H 4.250 . 4.250 3.030 2.688 3.469 . 0 0 "[ . 1 . 2]" 1
156 1 20 VAL H 1 26 LYS H 4.010 . 4.010 3.226 2.806 4.038 0.028 20 0 "[ . 1 . 2]" 1
157 1 22 ARG H 1 26 LYS H 5.500 . 5.500 5.161 4.208 5.553 0.053 1 0 "[ . 1 . 2]" 1
158 1 5 TRP HD1 1 6 MET H 3.650 . 3.650 2.513 1.901 3.206 . 0 0 "[ . 1 . 2]" 1
159 1 10 ASP H 1 13 ARG H 3.680 . 3.680 3.370 2.874 3.684 0.004 5 0 "[ . 1 . 2]" 1
160 1 3 GLN HE21 1 7 TRP HE3 3.950 . 3.950 2.024 1.738 2.625 . 0 0 "[ . 1 . 2]" 1
161 1 7 TRP H 1 7 TRP HD1 3.960 . 3.960 3.469 3.300 3.652 . 0 0 "[ . 1 . 2]" 1
162 1 5 TRP HD1 1 27 LYS H 4.050 . 4.050 3.227 2.380 4.099 0.049 17 0 "[ . 1 . 2]" 1
163 1 11 SER H 1 12 GLU H 3.510 . 3.510 2.437 2.121 2.747 . 0 0 "[ . 1 . 2]" 1
164 1 13 ARG H 1 14 LYS H 4.580 . 4.580 4.252 4.076 4.355 . 0 0 "[ . 1 . 2]" 1
165 1 24 TRP H 1 24 TRP HE3 4.620 . 4.620 3.392 3.009 3.940 . 0 0 "[ . 1 . 2]" 1
166 1 3 GLN HE22 1 7 TRP HE3 4.030 . 4.030 3.338 2.857 3.702 . 0 0 "[ . 1 . 2]" 1
167 1 13 ARG H 1 13 ARG HE 4.680 . 4.680 4.228 3.074 4.719 0.039 12 0 "[ . 1 . 2]" 1
168 1 24 TRP H 1 25 CYS H 4.480 . 4.480 4.090 3.357 4.277 . 0 0 "[ . 1 . 2]" 1
169 1 4 LYS HB2 1 7 TRP HD1 4.940 . 4.940 4.308 3.872 4.722 . 0 0 "[ . 1 . 2]" 1
170 1 4 LYS HB2 1 7 TRP HE1 4.680 . 4.680 2.838 2.395 3.278 . 0 0 "[ . 1 . 2]" 1
171 1 8 THR MG 1 24 TRP HE1 4.080 . 4.080 3.212 2.548 4.041 . 0 0 "[ . 1 . 2]" 1
172 1 4 LYS HB3 1 7 TRP HE1 5.390 . 5.390 4.261 3.853 4.476 . 0 0 "[ . 1 . 2]" 1
173 1 5 TRP HE1 1 27 LYS QG 4.720 . 4.720 3.887 2.710 4.772 0.052 16 0 "[ . 1 . 2]" 1
174 1 5 TRP HE1 1 6 MET HB3 5.500 . 5.500 4.374 3.896 4.741 . 0 0 "[ . 1 . 2]" 1
175 1 5 TRP HA 1 5 TRP HE1 5.500 . 5.500 4.781 4.590 4.920 . 0 0 "[ . 1 . 2]" 1
176 1 5 TRP HE1 1 27 LYS H 4.610 . 4.610 3.849 2.889 4.633 0.023 5 0 "[ . 1 . 2]" 1
177 1 5 TRP HE1 1 26 LYS HA 4.960 . 4.960 4.269 3.674 4.736 . 0 0 "[ . 1 . 2]" 1
178 1 8 THR MG 1 24 TRP HD1 4.650 . 4.650 3.365 2.936 3.904 . 0 0 "[ . 1 . 2]" 1
179 1 27 LYS HA 1 27 LYS QG 3.430 . 3.430 3.237 2.404 3.412 . 0 0 "[ . 1 . 2]" 1
180 1 29 LEU HA 1 29 LEU MD1 4.070 . 4.070 3.095 2.045 4.109 0.039 6 0 "[ . 1 . 2]" 1
181 1 29 LEU HA 1 29 LEU MD2 4.070 . 4.070 3.298 2.036 4.089 0.019 20 0 "[ . 1 . 2]" 1
182 1 29 LEU H 1 29 LEU MD1 5.060 . 5.060 3.511 2.004 4.529 . 0 0 "[ . 1 . 2]" 1
183 1 29 LEU H 1 29 LEU MD2 5.060 . 5.060 3.684 1.873 4.351 . 0 0 "[ . 1 . 2]" 1
184 1 1 TYR HB2 1 2 CYS H 4.310 . 4.310 3.387 2.077 4.351 0.041 4 0 "[ . 1 . 2]" 1
185 1 3 GLN HA 1 3 GLN HG3 3.580 . 3.580 2.675 2.478 2.909 . 0 0 "[ . 1 . 2]" 1
186 1 12 GLU HA 1 12 GLU QG 3.880 . 3.880 2.653 2.324 3.190 . 0 0 "[ . 1 . 2]" 1
187 1 13 ARG HA 1 13 ARG HG2 3.790 . 3.790 3.724 3.521 3.818 0.028 18 0 "[ . 1 . 2]" 1
188 1 13 ARG HA 1 13 ARG HG3 3.860 . 3.860 2.876 2.213 3.157 . 0 0 "[ . 1 . 2]" 1
189 1 26 LYS HB2 1 27 LYS H 4.160 . 4.160 3.593 2.574 4.004 . 0 0 "[ . 1 . 2]" 1
190 1 26 LYS HB3 1 27 LYS H 4.160 . 4.160 2.552 2.078 3.744 . 0 0 "[ . 1 . 2]" 1
191 1 30 TRP HB2 1 30 TRP HD1 3.650 . 3.650 3.088 2.515 3.737 0.087 16 0 "[ . 1 . 2]" 1
192 1 30 TRP HB3 1 30 TRP HD1 3.650 . 3.650 3.171 2.534 3.763 0.113 7 0 "[ . 1 . 2]" 1
193 1 24 TRP HB2 1 24 TRP HE3 3.760 . 3.760 2.401 2.382 2.426 . 0 0 "[ . 1 . 2]" 1
194 1 24 TRP HB3 1 24 TRP HE3 3.910 . 3.910 3.958 3.921 3.983 0.073 17 0 "[ . 1 . 2]" 1
195 1 6 MET H 1 7 TRP H 4.390 . 4.390 4.255 4.205 4.291 . 0 0 "[ . 1 . 2]" 1
196 1 6 MET HG2 1 7 TRP H 5.500 . 5.500 5.209 5.121 5.301 . 0 0 "[ . 1 . 2]" 1
197 1 6 MET HG3 1 7 TRP H 4.860 . 4.860 4.735 4.622 4.814 . 0 0 "[ . 1 . 2]" 1
198 1 5 TRP QB 1 6 MET H 4.200 . 4.200 2.085 1.734 2.534 . 0 0 "[ . 1 . 2]" 1
199 1 5 TRP HE1 1 6 MET HG2 5.500 . 5.500 4.847 4.256 5.312 . 0 0 "[ . 1 . 2]" 1
200 1 28 LYS HA 1 29 LEU H 3.250 . 3.250 2.100 2.020 2.230 . 0 0 "[ . 1 . 2]" 1
201 1 28 LYS QG 1 29 LEU H 4.610 . 4.610 4.139 2.855 4.684 0.074 2 0 "[ . 1 . 2]" 1
202 1 28 LYS HB2 1 29 LEU H 4.360 . 4.360 4.042 2.809 4.384 0.024 3 0 "[ . 1 . 2]" 1
203 1 27 LYS HB2 1 28 LYS H 4.330 . 4.330 2.703 1.871 4.109 . 0 0 "[ . 1 . 2]" 1
204 1 28 LYS HA 1 28 LYS QG 3.580 . 3.580 2.788 2.402 3.368 . 0 0 "[ . 1 . 2]" 1
205 1 4 LYS H 1 4 LYS QD 5.500 . 5.500 4.106 1.967 4.604 . 0 0 "[ . 1 . 2]" 1
206 1 4 LYS H 1 4 LYS HB2 3.620 . 3.620 2.421 2.327 2.561 . 0 0 "[ . 1 . 2]" 1
207 1 4 LYS H 1 7 TRP HE3 4.530 . 4.530 4.397 3.960 4.554 0.024 2 0 "[ . 1 . 2]" 1
208 1 3 GLN HA 1 7 TRP HE3 3.380 . 3.380 2.978 2.757 3.143 . 0 0 "[ . 1 . 2]" 1
209 1 3 GLN HA 1 4 LYS H 3.060 . 3.060 2.210 2.143 2.286 . 0 0 "[ . 1 . 2]" 1
210 1 3 GLN HG3 1 4 LYS H 5.500 . 5.500 4.666 4.426 4.835 . 0 0 "[ . 1 . 2]" 1
211 1 4 LYS HG3 1 5 TRP H 5.500 . 5.500 4.926 4.269 5.178 . 0 0 "[ . 1 . 2]" 1
212 1 4 LYS QD 1 5 TRP H 5.130 . 5.130 5.180 4.748 5.263 0.133 7 0 "[ . 1 . 2]" 1
213 1 4 LYS HB2 1 7 TRP HZ2 5.500 . 5.500 3.653 3.329 3.907 . 0 0 "[ . 1 . 2]" 1
214 1 4 LYS H 1 7 TRP HH2 5.500 . 5.500 4.994 4.700 5.270 . 0 0 "[ . 1 . 2]" 1
215 1 3 GLN HE21 1 3 GLN HG2 3.530 . 3.530 3.278 2.937 3.422 . 0 0 "[ . 1 . 2]" 1
216 1 3 GLN HB3 1 3 GLN HE21 4.270 . 4.270 4.093 3.840 4.309 0.039 18 0 "[ . 1 . 2]" 1
217 1 3 GLN HE21 1 7 TRP HB2 4.880 . 4.880 3.775 3.235 4.131 . 0 0 "[ . 1 . 2]" 1
218 1 3 GLN HE21 1 7 TRP HB3 4.190 . 4.190 2.978 2.607 3.139 . 0 0 "[ . 1 . 2]" 1
219 1 3 GLN HA 1 3 GLN HE22 3.860 . 3.860 3.900 3.648 4.039 0.179 11 0 "[ . 1 . 2]" 1
220 1 6 MET HA 1 24 TRP HD1 3.720 . 3.720 3.744 3.658 3.783 0.063 15 0 "[ . 1 . 2]" 1
221 1 6 MET HG3 1 7 TRP HD1 4.530 . 4.530 4.109 3.819 4.320 . 0 0 "[ . 1 . 2]" 1
222 1 12 GLU HB2 1 13 ARG HE 5.500 . 5.500 4.818 3.530 5.470 . 0 0 "[ . 1 . 2]" 1
223 1 5 TRP HA 1 5 TRP HE3 5.200 . 5.200 4.807 4.020 5.224 0.024 5 0 "[ . 1 . 2]" 1
224 1 5 TRP HA 1 5 TRP HD1 3.470 . 3.470 2.654 2.096 3.332 . 0 0 "[ . 1 . 2]" 1
225 1 9 CYS HB2 1 15 CYS H 4.580 . 4.580 4.221 3.685 4.592 0.012 11 0 "[ . 1 . 2]" 1
226 1 9 CYS HB3 1 15 CYS H 4.770 . 4.770 4.114 3.642 4.594 . 0 0 "[ . 1 . 2]" 1
227 1 3 GLN HG2 1 9 CYS HA 4.140 . 4.140 3.610 3.066 4.080 . 0 0 "[ . 1 . 2]" 1
228 1 9 CYS HA 1 13 ARG HG3 4.680 . 4.680 3.606 2.735 4.747 0.067 1 0 "[ . 1 . 2]" 1
229 1 9 CYS HA 1 13 ARG QB 3.900 . 3.900 3.128 2.315 3.825 . 0 0 "[ . 1 . 2]" 1
230 1 6 MET HA 1 24 TRP HB2 4.510 . 4.510 4.148 3.638 4.516 0.006 5 0 "[ . 1 . 2]" 1
231 1 6 MET HA 1 24 TRP HB3 4.300 . 4.300 2.541 2.212 2.848 . 0 0 "[ . 1 . 2]" 1
232 1 9 CYS HA 1 13 ARG HG2 4.830 . 4.830 3.695 2.353 4.747 . 0 0 "[ . 1 . 2]" 1
233 1 3 GLN HG3 1 9 CYS HA 4.300 . 4.300 4.219 3.730 4.394 0.094 8 0 "[ . 1 . 2]" 1
234 1 6 MET HA 1 6 MET HG3 4.020 . 4.020 3.799 3.746 3.843 . 0 0 "[ . 1 . 2]" 1
235 1 26 LYS HA 1 26 LYS HG2 3.900 . 3.900 2.644 2.389 3.686 . 0 0 "[ . 1 . 2]" 1
236 1 4 LYS H 1 5 TRP H 4.560 . 4.560 4.209 4.143 4.316 . 0 0 "[ . 1 . 2]" 1
237 1 3 GLN HA 1 3 GLN HE21 5.350 . 5.350 2.910 2.585 3.518 . 0 0 "[ . 1 . 2]" 1
238 1 6 MET H 1 24 TRP HB3 4.980 . 4.980 4.986 4.808 5.055 0.075 17 0 "[ . 1 . 2]" 1
239 1 5 TRP HD1 1 6 MET HA 4.360 . 4.360 3.896 3.396 4.429 0.069 12 0 "[ . 1 . 2]" 1
240 1 2 CYS HA 1 3 GLN HE22 4.330 . 4.330 3.367 2.816 4.095 . 0 0 "[ . 1 . 2]" 1
241 1 19 MET HA 1 27 LYS HA 4.350 . 4.350 3.118 2.097 4.430 0.080 20 0 "[ . 1 . 2]" 1
242 1 4 LYS H 1 7 TRP HB3 5.200 . 5.200 4.552 4.178 4.857 . 0 0 "[ . 1 . 2]" 1
243 1 3 GLN HA 1 7 TRP HB2 5.100 . 5.100 2.724 2.471 3.140 . 0 0 "[ . 1 . 2]" 1
244 1 3 GLN HA 1 4 LYS HA 5.270 . 5.270 4.432 4.375 4.497 . 0 0 "[ . 1 . 2]" 1
245 1 22 ARG HA 1 23 LEU HA 5.500 . 5.500 4.488 4.416 4.557 . 0 0 "[ . 1 . 2]" 1
246 1 3 GLN HB3 1 4 LYS H 5.100 . 5.100 3.795 3.658 3.944 . 0 0 "[ . 1 . 2]" 1
247 1 3 GLN HB2 1 4 LYS H 5.500 . 5.500 4.469 4.403 4.534 . 0 0 "[ . 1 . 2]" 1
248 1 17 GLU HB3 1 19 MET HA 5.500 . 5.500 5.332 5.027 5.530 0.030 16 0 "[ . 1 . 2]" 1
249 1 3 GLN HB2 1 15 CYS HA 3.250 . 3.250 2.220 1.910 2.545 . 0 0 "[ . 1 . 2]" 1
250 1 3 GLN HB3 1 15 CYS HA 3.770 . 3.770 3.577 3.209 3.802 0.032 1 0 "[ . 1 . 2]" 1
251 1 4 LYS HA 1 5 TRP QB 4.120 . 4.120 4.141 4.096 4.159 0.039 12 0 "[ . 1 . 2]" 1
252 1 10 ASP QB 1 11 SER QB 4.440 . 4.440 3.983 3.575 4.614 0.174 8 0 "[ . 1 . 2]" 1
253 1 15 CYS HB3 1 19 MET HB2 3.270 . 3.270 2.196 2.032 2.455 . 0 0 "[ . 1 . 2]" 1
254 1 19 MET HB2 1 25 CYS HB3 3.910 . 3.910 2.705 2.260 3.270 . 0 0 "[ . 1 . 2]" 1
255 1 15 CYS HB3 1 19 MET HB3 3.660 . 3.660 3.439 3.068 3.684 0.024 20 0 "[ . 1 . 2]" 1
256 1 19 MET HB3 1 25 CYS HB3 3.640 . 3.640 2.705 2.025 3.167 . 0 0 "[ . 1 . 2]" 1
257 1 19 MET HB3 1 25 CYS HB2 4.940 . 4.940 4.209 3.704 4.692 . 0 0 "[ . 1 . 2]" 1
258 1 10 ASP QB 1 13 ARG QB 3.990 . 3.990 2.040 1.859 2.277 . 0 0 "[ . 1 . 2]" 1
259 1 3 GLN HB3 1 15 CYS HB3 4.550 . 4.550 3.244 2.847 3.563 . 0 0 "[ . 1 . 2]" 1
260 1 15 CYS HB3 1 19 MET QG 5.220 . 5.220 3.980 3.304 4.337 . 0 0 "[ . 1 . 2]" 1
261 1 25 CYS HB2 1 26 LYS H 5.370 . 5.370 4.113 3.851 4.305 . 0 0 "[ . 1 . 2]" 1
262 1 3 GLN HG3 1 7 TRP HE3 5.500 . 5.500 3.059 2.479 3.443 . 0 0 "[ . 1 . 2]" 1
263 1 20 VAL H 1 25 CYS HB3 4.790 . 4.790 4.343 3.931 4.697 . 0 0 "[ . 1 . 2]" 1
264 1 3 GLN HG3 1 7 TRP H 5.500 . 5.500 4.458 4.043 4.778 . 0 0 "[ . 1 . 2]" 1
265 1 3 GLN HB3 1 7 TRP H 4.290 . 4.290 3.847 3.475 4.300 0.010 7 0 "[ . 1 . 2]" 1
266 1 5 TRP HD1 1 26 LYS HB3 5.060 . 5.060 3.497 2.412 3.920 . 0 0 "[ . 1 . 2]" 1
267 1 17 GLU HB3 1 19 MET H 4.970 . 4.970 4.453 4.022 5.016 0.046 19 0 "[ . 1 . 2]" 1
268 1 3 GLN H 1 3 GLN HG2 4.110 . 4.110 3.926 3.719 4.128 0.018 11 0 "[ . 1 . 2]" 1
269 1 5 TRP HD1 1 26 LYS QE 4.630 . 4.630 4.367 3.249 4.762 0.132 9 0 "[ . 1 . 2]" 1
270 1 19 MET QG 1 27 LYS HA 3.540 . 3.540 2.323 1.922 3.552 0.012 2 0 "[ . 1 . 2]" 1
271 1 3 GLN HB3 1 7 TRP HB2 3.760 . 3.760 2.183 2.017 2.377 . 0 0 "[ . 1 . 2]" 1
272 1 21 CYS HB3 1 22 ARG HB2 5.500 . 5.500 5.526 5.277 5.664 0.164 15 0 "[ . 1 . 2]" 1
273 1 1 TYR HB3 1 2 CYS H 4.310 . 4.310 3.465 2.039 4.319 0.009 5 0 "[ . 1 . 2]" 1
274 1 22 ARG HB3 1 22 ARG HE 5.500 . 5.500 4.118 2.371 4.626 . 0 0 "[ . 1 . 2]" 1
275 1 22 ARG H 1 22 ARG HG2 5.190 . 5.190 4.420 3.271 5.203 0.013 14 0 "[ . 1 . 2]" 1
276 1 22 ARG HG2 1 23 LEU H 4.340 . 4.340 3.668 2.990 4.445 0.105 6 0 "[ . 1 . 2]" 1
277 1 4 LYS HA 1 4 LYS QE 5.500 . 5.500 4.538 4.184 4.964 . 0 0 "[ . 1 . 2]" 1
278 1 10 ASP QB 1 13 ARG HA 5.500 . 5.500 4.081 3.910 4.358 . 0 0 "[ . 1 . 2]" 1
279 1 13 ARG HA 1 13 ARG HD2 5.500 . 5.500 3.655 3.181 3.821 . 0 0 "[ . 1 . 2]" 1
280 1 13 ARG HA 1 13 ARG HD3 5.500 . 5.500 2.410 2.004 3.976 . 0 0 "[ . 1 . 2]" 1
281 1 10 ASP QB 1 13 ARG H 5.500 . 5.500 1.942 1.703 2.514 . 0 0 "[ . 1 . 2]" 1
282 1 14 LYS HA 1 14 LYS QE 5.500 . 5.500 4.614 2.546 5.604 0.104 4 0 "[ . 1 . 2]" 1
283 1 26 LYS HA 1 26 LYS QE 5.500 . 5.500 4.398 3.929 4.833 . 0 0 "[ . 1 . 2]" 1
284 1 26 LYS HA 1 26 LYS HG3 3.900 . 3.900 3.126 2.863 3.649 . 0 0 "[ . 1 . 2]" 1
285 1 19 MET HA 1 20 VAL QG 4.090 . 4.090 3.494 3.157 4.071 . 0 0 "[ . 1 . 2]" 1
286 1 9 CYS HB2 1 10 ASP HA 4.640 . 4.640 4.351 4.197 4.487 . 0 0 "[ . 1 . 2]" 1
287 1 3 GLN HB2 1 25 CYS HB2 4.800 . 4.800 3.913 3.519 4.290 . 0 0 "[ . 1 . 2]" 1
288 1 19 MET HB2 1 25 CYS HB2 5.190 . 5.190 4.170 3.644 4.885 . 0 0 "[ . 1 . 2]" 1
289 1 3 GLN HE21 1 13 ARG HG3 5.340 . 5.340 4.219 3.372 5.171 . 0 0 "[ . 1 . 2]" 1
290 1 10 ASP H 1 13 ARG HA 5.190 . 5.190 4.542 4.218 4.937 . 0 0 "[ . 1 . 2]" 1
291 1 22 ARG H 1 25 CYS HA 3.760 . 3.760 3.407 3.047 3.704 . 0 0 "[ . 1 . 2]" 1
292 1 4 LYS HB2 1 7 TRP HH2 5.500 . 5.500 5.464 4.777 5.566 0.066 5 0 "[ . 1 . 2]" 1
293 1 8 THR MG 1 24 TRP HZ2 5.500 . 5.500 4.612 3.507 5.508 0.008 3 0 "[ . 1 . 2]" 1
294 1 7 TRP HA 1 24 TRP HD1 4.390 . 4.390 2.630 2.169 3.140 . 0 0 "[ . 1 . 2]" 1
295 1 12 GLU HB3 1 13 ARG HE 5.500 . 5.500 5.314 4.724 5.554 0.054 11 0 "[ . 1 . 2]" 1
296 1 3 GLN HE21 1 8 THR H 4.490 . 4.490 4.400 4.097 4.545 0.055 4 0 "[ . 1 . 2]" 1
297 1 9 CYS H 1 10 ASP H 5.500 . 5.500 4.431 4.387 4.493 . 0 0 "[ . 1 . 2]" 1
298 1 8 THR H 1 24 TRP HD1 5.500 . 5.500 4.035 3.469 4.715 . 0 0 "[ . 1 . 2]" 1
299 1 7 TRP HD1 1 8 THR H 5.500 . 5.500 5.257 5.104 5.462 . 0 0 "[ . 1 . 2]" 1
300 1 7 TRP H 1 24 TRP HD1 5.000 . 5.000 3.215 2.915 3.484 . 0 0 "[ . 1 . 2]" 1
301 1 24 TRP HD1 1 25 CYS H 5.500 . 5.500 3.937 3.545 4.335 . 0 0 "[ . 1 . 2]" 1
302 1 20 VAL HA 1 21 CYS HB3 5.340 . 5.340 4.515 4.357 4.661 . 0 0 "[ . 1 . 2]" 1
303 1 3 GLN HG2 1 15 CYS HA 3.910 . 3.910 2.679 2.164 3.363 . 0 0 "[ . 1 . 2]" 1
304 1 7 TRP HA 1 8 THR MG 4.400 . 4.400 3.707 3.541 3.880 . 0 0 "[ . 1 . 2]" 1
305 1 8 THR MG 1 24 TRP HA 5.170 . 5.170 3.559 3.150 4.021 . 0 0 "[ . 1 . 2]" 1
306 1 3 GLN HG3 1 7 TRP HB2 4.310 . 4.310 2.211 2.069 2.353 . 0 0 "[ . 1 . 2]" 1
307 1 14 LYS HA 1 15 CYS HB2 5.130 . 5.130 4.763 4.432 5.033 . 0 0 "[ . 1 . 2]" 1
308 1 22 ARG HB2 1 25 CYS HA 4.860 . 4.860 4.051 3.139 4.871 0.011 13 0 "[ . 1 . 2]" 1
309 1 25 CYS HA 1 26 LYS HG2 5.500 . 5.500 5.211 3.759 5.527 0.027 19 0 "[ . 1 . 2]" 1
310 1 25 CYS HA 1 26 LYS HG3 5.500 . 5.500 4.104 3.654 4.660 . 0 0 "[ . 1 . 2]" 1
311 1 19 MET HB3 1 25 CYS HA 4.110 . 4.110 3.859 3.387 4.149 0.039 15 0 "[ . 1 . 2]" 1
312 1 19 MET HB3 1 26 LYS HA 4.600 . 4.600 3.886 3.362 4.561 . 0 0 "[ . 1 . 2]" 1
313 1 13 ARG QB 1 13 ARG HG3 2.690 . 2.690 2.352 2.288 2.469 . 0 0 "[ . 1 . 2]" 1
314 1 4 LYS QE 1 7 TRP HE1 5.330 . 5.330 3.963 3.001 5.380 0.050 12 0 "[ . 1 . 2]" 1
315 1 20 VAL QG 1 22 ARG H 4.490 . 4.490 4.193 3.720 4.517 0.027 10 0 "[ . 1 . 2]" 1
316 1 15 CYS HB2 1 19 MET HB2 3.660 . 3.660 2.328 1.908 2.660 . 0 0 "[ . 1 . 2]" 1
317 1 12 GLU H 1 12 GLU QG 3.940 . 3.940 2.573 2.165 3.619 . 0 0 "[ . 1 . 2]" 1
318 1 12 GLU QG 1 13 ARG H 5.370 . 5.370 4.108 3.715 4.736 . 0 0 "[ . 1 . 2]" 1
319 1 13 ARG HA 1 13 ARG HE 4.210 . 4.210 3.091 1.636 4.169 . 0 0 "[ . 1 . 2]" 1
320 1 5 TRP HD1 1 26 LYS HG3 4.710 . 4.710 4.507 3.571 4.758 0.048 11 0 "[ . 1 . 2]" 1
321 1 5 TRP HD1 1 26 LYS HG2 4.710 . 4.710 3.089 1.894 4.611 . 0 0 "[ . 1 . 2]" 1
322 1 5 TRP HD1 1 26 LYS HB2 5.060 . 5.060 4.768 2.208 5.117 0.057 4 0 "[ . 1 . 2]" 1
323 1 1 TYR QB 1 2 CYS H 3.580 . 3.580 2.845 2.018 3.613 0.033 2 0 "[ . 1 . 2]" 1
324 1 2 CYS H 1 2 CYS QB 3.600 . 3.600 2.446 2.227 2.859 . 0 0 "[ . 1 . 2]" 1
325 1 2 CYS QB 1 3 GLN H 3.240 . 3.240 2.908 2.278 3.470 0.230 11 0 "[ . 1 . 2]" 1
326 1 4 LYS H 1 4 LYS QG 3.600 . 3.600 2.789 2.561 3.654 0.054 1 0 "[ . 1 . 2]" 1
327 1 4 LYS HA 1 4 LYS QG 3.680 . 3.680 2.410 2.329 2.610 . 0 0 "[ . 1 . 2]" 1
328 1 4 LYS QG 1 5 TRP H 4.770 . 4.770 4.100 3.933 4.410 . 0 0 "[ . 1 . 2]" 1
329 1 4 LYS QG 1 7 TRP HH2 5.340 . 5.340 5.205 4.685 5.400 0.060 1 0 "[ . 1 . 2]" 1
330 1 5 TRP HD1 1 26 LYS QB 4.190 . 4.190 3.401 2.044 3.800 . 0 0 "[ . 1 . 2]" 1
331 1 5 TRP HD1 1 26 LYS QG 4.070 . 4.070 3.018 1.887 4.111 0.041 1 0 "[ . 1 . 2]" 1
332 1 5 TRP HE1 1 26 LYS QB 5.340 . 5.340 3.372 2.557 3.975 . 0 0 "[ . 1 . 2]" 1
333 1 5 TRP HE1 1 26 LYS QG 5.340 . 5.340 3.507 2.655 4.372 . 0 0 "[ . 1 . 2]" 1
334 1 12 GLU H 1 12 GLU QB 3.190 . 3.190 2.404 2.292 2.583 . 0 0 "[ . 1 . 2]" 1
335 1 12 GLU QB 1 13 ARG H 3.710 . 3.710 2.639 2.149 3.270 . 0 0 "[ . 1 . 2]" 1
336 1 13 ARG H 1 13 ARG QD 5.340 . 5.340 4.410 2.919 4.854 . 0 0 "[ . 1 . 2]" 1
337 1 14 LYS H 1 14 LYS QB 3.060 . 3.060 2.640 2.381 3.093 0.033 20 0 "[ . 1 . 2]" 1
338 1 14 LYS H 1 14 LYS QG 3.080 . 3.080 2.492 1.951 3.092 0.012 12 0 "[ . 1 . 2]" 1
339 1 14 LYS HA 1 14 LYS QG 3.510 . 3.510 2.862 2.358 3.513 0.003 12 0 "[ . 1 . 2]" 1
340 1 14 LYS QB 1 14 LYS QD 3.360 . 3.360 2.272 2.085 2.856 . 0 0 "[ . 1 . 2]" 1
341 1 14 LYS QB 1 15 CYS H 3.520 . 3.520 2.715 2.352 3.055 . 0 0 "[ . 1 . 2]" 1
342 1 14 LYS QG 1 15 CYS H 4.630 . 4.630 4.054 3.600 4.654 0.024 20 0 "[ . 1 . 2]" 1
343 1 16 CYS QB 1 17 GLU H 3.260 . 3.260 2.485 2.275 2.824 . 0 0 "[ . 1 . 2]" 1
344 1 22 ARG H 1 22 ARG QG 4.430 . 4.430 3.936 3.185 4.426 . 0 0 "[ . 1 . 2]" 1
345 1 22 ARG H 1 22 ARG QD 4.600 . 4.600 4.372 4.109 4.700 0.100 4 0 "[ . 1 . 2]" 1
346 1 22 ARG HA 1 22 ARG QG 3.560 . 3.560 2.790 2.625 2.974 . 0 0 "[ . 1 . 2]" 1
347 1 22 ARG HA 1 22 ARG QD 3.590 . 3.590 2.125 1.973 2.759 . 0 0 "[ . 1 . 2]" 1
348 1 23 LEU H 1 23 LEU QB 3.550 . 3.550 2.531 2.426 2.606 . 0 0 "[ . 1 . 2]" 1
349 1 23 LEU QB 1 24 TRP H 4.120 . 4.120 2.655 2.162 3.679 . 0 0 "[ . 1 . 2]" 1
350 1 23 LEU QB 1 24 TRP HE3 3.540 . 3.540 2.573 2.231 3.099 . 0 0 "[ . 1 . 2]" 1
351 1 25 CYS HA 1 26 LYS QB 4.480 . 4.480 4.370 4.175 4.502 0.022 18 0 "[ . 1 . 2]" 1
352 1 25 CYS HA 1 26 LYS QG 4.730 . 4.730 3.924 3.587 4.150 . 0 0 "[ . 1 . 2]" 1
353 1 26 LYS H 1 26 LYS QB 3.530 . 3.530 2.696 2.474 3.231 . 0 0 "[ . 1 . 2]" 1
354 1 26 LYS HA 1 26 LYS QG 3.170 . 3.170 2.499 2.297 3.267 0.097 1 0 "[ . 1 . 2]" 1
355 1 27 LYS QB 1 28 LYS H 3.730 . 3.730 2.514 1.862 3.071 . 0 0 "[ . 1 . 2]" 1
356 1 28 LYS H 1 28 LYS QB 3.680 . 3.680 2.473 2.198 2.915 . 0 0 "[ . 1 . 2]" 1
357 1 28 LYS QB 1 28 LYS QE 3.970 . 3.970 2.954 1.934 3.868 . 0 0 "[ . 1 . 2]" 1
358 1 28 LYS QB 1 29 LEU H 3.620 . 3.620 3.407 2.717 3.790 0.170 14 0 "[ . 1 . 2]" 1
359 1 29 LEU H 1 29 LEU QD 4.250 . 4.250 2.942 1.871 3.816 . 0 0 "[ . 1 . 2]" 1
360 1 29 LEU HA 1 29 LEU QD 3.510 . 3.510 2.514 1.999 3.439 . 0 0 "[ . 1 . 2]" 1
361 1 30 TRP H 1 30 TRP QB 3.660 . 3.660 2.716 2.348 3.424 . 0 0 "[ . 1 . 2]" 1
362 1 30 TRP QB 1 30 TRP HD1 3.160 . 3.160 2.530 2.453 2.937 . 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 5
_Distance_constraint_stats_list.Viol_count 46
_Distance_constraint_stats_list.Viol_total 65.131
_Distance_constraint_stats_list.Viol_max 0.198
_Distance_constraint_stats_list.Viol_rms 0.0538
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0326
_Distance_constraint_stats_list.Viol_average_violations_only 0.0708
_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 CYS 0.380 0.095 6 0 "[ . 1 . 2]"
1 4 LYS 0.380 0.095 6 0 "[ . 1 . 2]"
1 7 TRP 2.502 0.198 6 0 "[ . 1 . 2]"
1 10 ASP 0.055 0.036 5 0 "[ . 1 . 2]"
1 13 ARG 0.055 0.036 5 0 "[ . 1 . 2]"
1 15 CYS 0.319 0.045 2 0 "[ . 1 . 2]"
1 19 MET 0.319 0.045 2 0 "[ . 1 . 2]"
1 25 CYS 2.502 0.198 6 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 2 CYS O 1 4 LYS N 3.300 . 3.300 3.261 3.047 3.395 0.095 6 0 "[ . 1 . 2]" 2
2 1 7 TRP N 1 25 CYS O 3.300 . 3.300 3.425 3.306 3.498 0.198 6 0 "[ . 1 . 2]" 2
3 1 10 ASP N 1 13 ARG O 3.300 . 3.300 3.016 2.779 3.336 0.036 5 0 "[ . 1 . 2]" 2
4 1 15 CYS O 1 19 MET N 3.300 . 3.300 3.265 2.946 3.345 0.045 2 0 "[ . 1 . 2]" 2
5 1 7 TRP O 1 25 CYS N 3.300 . 3.300 2.679 2.600 2.794 . 0 0 "[ . 1 . 2]" 2
stop_
save_
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