NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
580802 |
2mdl   |
18363 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2mdl
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 354
_Distance_constraint_stats_list.Viol_count 444
_Distance_constraint_stats_list.Viol_total 234.045
_Distance_constraint_stats_list.Viol_max 0.117
_Distance_constraint_stats_list.Viol_rms 0.0101
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0017
_Distance_constraint_stats_list.Viol_average_violations_only 0.0264
_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 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 2 CYS 0.027 0.007 20 0 "[ . 1 . 2]"
1 3 HIS 0.065 0.010 8 0 "[ . 1 . 2]"
1 4 ILE 0.046 0.010 8 0 "[ . 1 . 2]"
1 5 ARG 0.064 0.022 13 0 "[ . 1 . 2]"
1 6 ARG 0.328 0.039 14 0 "[ . 1 . 2]"
1 7 LYS 0.790 0.078 14 0 "[ . 1 . 2]"
1 8 PRO 0.249 0.059 16 0 "[ . 1 . 2]"
1 9 LYS 0.529 0.051 15 0 "[ . 1 . 2]"
1 10 PHE 0.441 0.051 15 0 "[ . 1 . 2]"
1 11 ARG 0.978 0.057 9 0 "[ . 1 . 2]"
1 12 LYS 0.094 0.033 16 0 "[ . 1 . 2]"
1 13 PHE 0.029 0.006 18 0 "[ . 1 . 2]"
1 14 LYS 0.348 0.023 7 0 "[ . 1 . 2]"
1 15 LEU 0.100 0.008 9 0 "[ . 1 . 2]"
1 16 TYR 3.429 0.117 10 0 "[ . 1 . 2]"
1 17 HIS 1.092 0.068 9 0 "[ . 1 . 2]"
1 18 GLU 1.716 0.088 19 0 "[ . 1 . 2]"
1 19 GLY 1.736 0.088 19 0 "[ . 1 . 2]"
1 20 LYS 1.297 0.084 13 0 "[ . 1 . 2]"
1 21 PHE 1.285 0.084 13 0 "[ . 1 . 2]"
1 22 TRP 3.108 0.101 16 0 "[ . 1 . 2]"
1 23 CYS 1.907 0.101 16 0 "[ . 1 . 2]"
1 24 PRO 0.100 0.017 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 4 ILE HA 1 5 ARG H . . 3.230 2.215 2.143 2.422 . 0 0 "[ . 1 . 2]" 1
2 1 11 ARG HA 1 12 LYS H . . 3.150 2.259 2.141 2.456 . 0 0 "[ . 1 . 2]" 1
3 1 20 LYS HA 1 21 PHE H . . 3.240 2.244 2.236 2.247 . 0 0 "[ . 1 . 2]" 1
4 1 16 TYR HA 1 17 HIS H . . 3.300 2.603 2.543 2.632 . 0 0 "[ . 1 . 2]" 1
5 1 14 LYS HA 1 15 LEU H . . 3.080 2.199 2.165 2.264 . 0 0 "[ . 1 . 2]" 1
6 1 13 PHE HA 1 14 LYS H . . 3.320 2.303 2.142 2.594 . 0 0 "[ . 1 . 2]" 1
7 1 21 PHE HA 1 22 TRP H . . 3.370 2.158 2.151 2.174 . 0 0 "[ . 1 . 2]" 1
8 1 10 PHE HA 1 11 ARG H . . 3.290 2.482 2.148 2.921 . 0 0 "[ . 1 . 2]" 1
9 1 8 PRO HA 1 9 LYS H . . 3.030 2.165 2.157 2.207 . 0 0 "[ . 1 . 2]" 1
10 1 6 ARG HA 1 7 LYS H . . 3.090 2.191 2.143 2.370 . 0 0 "[ . 1 . 2]" 1
11 1 2 CYS HB2 1 3 HIS H . . 4.400 3.586 1.949 4.407 0.007 20 0 "[ . 1 . 2]" 1
12 1 2 CYS HB3 1 3 HIS H . . 4.400 3.752 2.249 4.374 . 0 0 "[ . 1 . 2]" 1
13 1 13 PHE H 1 14 LYS H . . 4.710 4.535 4.444 4.592 . 0 0 "[ . 1 . 2]" 1
14 1 14 LYS H 1 15 LEU H . . 5.190 4.480 4.343 4.541 . 0 0 "[ . 1 . 2]" 1
15 1 15 LEU H 1 16 TYR H . . 3.710 2.782 2.736 2.793 . 0 0 "[ . 1 . 2]" 1
16 1 10 PHE H 1 11 ARG H . . 3.860 3.272 2.545 3.862 0.002 3 0 "[ . 1 . 2]" 1
17 1 12 LYS H 1 13 PHE H . . 4.090 2.785 2.143 3.144 . 0 0 "[ . 1 . 2]" 1
18 1 20 LYS H 1 21 PHE H . . 4.080 4.128 4.080 4.164 0.084 13 0 "[ . 1 . 2]" 1
19 1 19 GLY H 1 20 LYS H . . 4.020 3.803 3.587 4.041 0.021 7 0 "[ . 1 . 2]" 1
20 1 5 ARG H 1 6 ARG H . . 4.210 2.438 1.899 2.872 . 0 0 "[ . 1 . 2]" 1
21 1 3 HIS H 1 4 ILE H . . 4.470 4.019 3.618 4.480 0.010 8 0 "[ . 1 . 2]" 1
22 1 21 PHE H 1 22 TRP H . . 3.640 3.627 3.526 3.651 0.011 14 0 "[ . 1 . 2]" 1
23 1 22 TRP H 1 22 TRP HD1 . . 4.040 3.559 3.486 3.633 . 0 0 "[ . 1 . 2]" 1
24 1 21 PHE H 1 22 TRP HD1 . . 4.200 2.369 2.297 2.414 . 0 0 "[ . 1 . 2]" 1
25 1 15 LEU H 1 22 TRP HZ2 . . 3.920 2.920 2.867 2.960 . 0 0 "[ . 1 . 2]" 1
26 1 13 PHE HB2 1 16 TYR QE . . 5.460 4.663 4.165 5.462 0.002 2 0 "[ . 1 . 2]" 1
27 1 16 TYR QE 1 18 GLU HA . . 5.240 4.542 4.507 4.667 . 0 0 "[ . 1 . 2]" 1
28 1 11 ARG HA 1 16 TYR QE . . 5.260 4.789 3.898 5.270 0.010 9 0 "[ . 1 . 2]" 1
29 1 22 TRP H 1 22 TRP HB3 . . 4.080 3.699 3.667 3.727 . 0 0 "[ . 1 . 2]" 1
30 1 13 PHE HB3 1 14 LYS H . . 4.170 2.917 2.040 3.569 . 0 0 "[ . 1 . 2]" 1
31 1 22 TRP H 1 22 TRP HB2 . . 3.570 2.615 2.562 2.655 . 0 0 "[ . 1 . 2]" 1
32 1 17 HIS H 1 17 HIS HB3 . . 4.120 2.991 2.496 3.487 . 0 0 "[ . 1 . 2]" 1
33 1 21 PHE HB3 1 22 TRP H . . 4.180 4.112 4.069 4.152 . 0 0 "[ . 1 . 2]" 1
34 1 21 PHE H 1 21 PHE HB2 . . 3.510 3.227 3.185 3.248 . 0 0 "[ . 1 . 2]" 1
35 1 21 PHE H 1 21 PHE HB3 . . 4.040 3.488 3.426 3.569 . 0 0 "[ . 1 . 2]" 1
36 1 16 TYR HB2 1 17 HIS H . . 4.040 2.010 1.956 2.130 . 0 0 "[ . 1 . 2]" 1
37 1 16 TYR H 1 16 TYR HB3 . . 3.850 2.764 2.757 2.770 . 0 0 "[ . 1 . 2]" 1
38 1 17 HIS H 1 17 HIS HB2 . . 4.120 2.469 2.183 2.763 . 0 0 "[ . 1 . 2]" 1
39 1 4 ILE HB 1 5 ARG H . . 4.440 4.085 3.731 4.438 . 0 0 "[ . 1 . 2]" 1
40 1 5 ARG H 1 5 ARG HB3 . . 4.160 2.784 2.536 3.575 . 0 0 "[ . 1 . 2]" 1
41 1 5 ARG H 1 5 ARG HB2 . . 3.880 3.646 3.588 3.902 0.022 13 0 "[ . 1 . 2]" 1
42 1 5 ARG H 1 5 ARG HG2 . . 4.300 2.098 1.946 2.531 . 0 0 "[ . 1 . 2]" 1
43 1 4 ILE MG 1 5 ARG H . . 4.260 3.267 1.914 4.057 . 0 0 "[ . 1 . 2]" 1
44 1 4 ILE MD 1 5 ARG H . . 4.870 3.205 1.931 4.874 0.004 16 0 "[ . 1 . 2]" 1
45 1 18 GLU H 1 18 GLU HB3 . . 4.200 3.367 3.307 3.382 . 0 0 "[ . 1 . 2]" 1
46 1 18 GLU H 1 18 GLU HB2 . . 4.200 2.907 2.899 2.944 . 0 0 "[ . 1 . 2]" 1
47 1 4 ILE H 1 4 ILE HB . . 3.810 3.224 2.579 3.595 . 0 0 "[ . 1 . 2]" 1
48 1 6 ARG H 1 6 ARG HB3 . . 3.990 3.257 2.424 3.884 . 0 0 "[ . 1 . 2]" 1
49 1 6 ARG H 1 6 ARG HB2 . . 3.990 2.675 2.173 3.952 . 0 0 "[ . 1 . 2]" 1
50 1 9 LYS HB2 1 10 PHE H . . 4.080 3.551 2.335 4.100 0.020 13 0 "[ . 1 . 2]" 1
51 1 9 LYS H 1 9 LYS HB3 . . 3.980 3.192 2.527 3.716 . 0 0 "[ . 1 . 2]" 1
52 1 9 LYS H 1 9 LYS HB2 . . 3.980 3.348 2.638 3.994 0.014 12 0 "[ . 1 . 2]" 1
53 1 9 LYS HB3 1 10 PHE H . . 4.080 3.079 1.947 4.095 0.015 5 0 "[ . 1 . 2]" 1
54 1 5 ARG HB2 1 6 ARG H . . 4.140 3.693 3.350 4.086 . 0 0 "[ . 1 . 2]" 1
55 1 15 LEU HB3 1 16 TYR H . . 4.370 4.334 4.305 4.340 . 0 0 "[ . 1 . 2]" 1
56 1 5 ARG HG2 1 6 ARG H . . 3.670 2.540 2.103 3.504 . 0 0 "[ . 1 . 2]" 1
57 1 15 LEU HB2 1 16 TYR H . . 4.370 4.191 4.099 4.230 . 0 0 "[ . 1 . 2]" 1
58 1 5 ARG HG3 1 6 ARG H . . 4.640 2.342 1.948 3.170 . 0 0 "[ . 1 . 2]" 1
59 1 14 LYS H 1 14 LYS HG3 . . 4.630 4.068 3.765 4.435 . 0 0 "[ . 1 . 2]" 1
60 1 12 LYS H 1 12 LYS HG3 . . 4.480 3.407 2.433 4.456 . 0 0 "[ . 1 . 2]" 1
61 1 12 LYS H 1 12 LYS HG2 . . 4.480 3.508 1.945 4.376 . 0 0 "[ . 1 . 2]" 1
62 1 4 ILE MG 1 6 ARG H . . 4.650 3.259 1.840 4.652 0.002 16 0 "[ . 1 . 2]" 1
63 1 4 ILE H 1 4 ILE MG . . 4.540 3.080 2.300 3.967 . 0 0 "[ . 1 . 2]" 1
64 1 4 ILE H 1 4 ILE MD . . 5.020 4.174 2.049 5.029 0.009 20 0 "[ . 1 . 2]" 1
65 1 6 ARG HB3 1 6 ARG HE . . 4.760 3.924 2.007 4.657 . 0 0 "[ . 1 . 2]" 1
66 1 11 ARG HB2 1 11 ARG HE . . 5.340 4.604 4.031 4.985 . 0 0 "[ . 1 . 2]" 1
67 1 5 ARG HB3 1 5 ARG HE . . 4.980 3.512 2.068 4.701 . 0 0 "[ . 1 . 2]" 1
68 1 5 ARG HB2 1 5 ARG HE . . 4.930 3.564 1.959 4.809 . 0 0 "[ . 1 . 2]" 1
69 1 11 ARG HE 1 14 LYS HG2 . . 5.460 4.499 2.945 5.023 . 0 0 "[ . 1 . 2]" 1
70 1 15 LEU MD1 1 22 TRP HD1 . . 4.910 2.562 2.516 2.579 . 0 0 "[ . 1 . 2]" 1
71 1 8 PRO HD2 1 24 PRO HD3 . . 4.070 2.758 2.277 3.111 . 0 0 "[ . 1 . 2]" 1
72 1 7 LYS HA 1 8 PRO HD3 . . 3.340 2.309 2.301 2.336 . 0 0 "[ . 1 . 2]" 1
73 1 7 LYS HA 1 8 PRO HD2 . . 3.510 2.420 2.403 2.484 . 0 0 "[ . 1 . 2]" 1
74 1 23 CYS HA 1 24 PRO HD3 . . 3.650 2.522 2.519 2.528 . 0 0 "[ . 1 . 2]" 1
75 1 23 CYS HA 1 24 PRO HD2 . . 3.750 1.913 1.912 1.914 . 0 0 "[ . 1 . 2]" 1
76 1 20 LYS HA 1 21 PHE HB2 . . 4.570 4.446 4.417 4.466 . 0 0 "[ . 1 . 2]" 1
77 1 20 LYS HB3 1 21 PHE HA . . 4.590 4.458 4.419 4.610 0.020 16 0 "[ . 1 . 2]" 1
78 1 4 ILE HA 1 5 ARG HG2 . . 4.720 4.000 3.695 4.535 . 0 0 "[ . 1 . 2]" 1
79 1 14 LYS HA 1 14 LYS HD2 . . 4.320 2.373 1.998 3.395 . 0 0 "[ . 1 . 2]" 1
80 1 4 ILE HB 1 4 ILE MD . . 3.710 2.581 2.116 3.220 . 0 0 "[ . 1 . 2]" 1
81 1 22 TRP HB3 1 23 CYS H . . 4.860 4.168 4.166 4.170 . 0 0 "[ . 1 . 2]" 1
82 1 22 TRP HB2 1 23 CYS H . . 4.640 4.583 4.572 4.587 . 0 0 "[ . 1 . 2]" 1
83 1 22 TRP HA 1 22 TRP HE3 . . 4.160 3.760 3.578 3.956 . 0 0 "[ . 1 . 2]" 1
84 1 22 TRP HA 1 22 TRP HD1 . . 4.540 3.592 3.437 3.744 . 0 0 "[ . 1 . 2]" 1
85 1 13 PHE HB2 1 14 LYS H . . 4.220 4.027 3.503 4.226 0.006 18 0 "[ . 1 . 2]" 1
86 1 16 TYR HA 1 16 TYR QD . . 3.880 3.681 3.676 3.686 . 0 0 "[ . 1 . 2]" 1
87 1 13 PHE HA 1 16 TYR QD . . 5.400 4.587 4.187 5.081 . 0 0 "[ . 1 . 2]" 1
88 1 21 PHE HA 1 21 PHE QE . . 5.210 4.381 4.283 4.483 . 0 0 "[ . 1 . 2]" 1
89 1 14 LYS HA 1 14 LYS HD3 . . 4.320 3.250 2.362 3.793 . 0 0 "[ . 1 . 2]" 1
90 1 14 LYS HA 1 22 TRP HZ2 . . 5.020 3.721 3.568 3.856 . 0 0 "[ . 1 . 2]" 1
91 1 20 LYS HA 1 22 TRP HD1 . . 4.840 3.816 3.678 3.856 . 0 0 "[ . 1 . 2]" 1
92 1 14 LYS H 1 16 TYR H . . 4.800 4.487 4.121 4.684 . 0 0 "[ . 1 . 2]" 1
93 1 16 TYR H 1 16 TYR QD . . 4.520 2.927 2.919 2.933 . 0 0 "[ . 1 . 2]" 1
94 1 14 LYS H 1 14 LYS HG2 . . 4.630 3.173 2.807 3.656 . 0 0 "[ . 1 . 2]" 1
95 1 3 HIS HB2 1 4 ILE H . . 4.940 4.396 3.444 4.642 . 0 0 "[ . 1 . 2]" 1
96 1 3 HIS HB3 1 4 ILE H . . 4.940 3.981 1.998 4.399 . 0 0 "[ . 1 . 2]" 1
97 1 16 TYR HB2 1 17 HIS HA . . 4.550 4.469 4.446 4.515 . 0 0 "[ . 1 . 2]" 1
98 1 15 LEU MD2 1 22 TRP HE3 . . 5.500 3.067 2.894 3.363 . 0 0 "[ . 1 . 2]" 1
99 1 15 LEU MD1 1 22 TRP HE3 . . 5.500 4.077 4.019 4.220 . 0 0 "[ . 1 . 2]" 1
100 1 16 TYR QE 1 18 GLU HB2 . . 5.500 2.864 2.831 3.007 . 0 0 "[ . 1 . 2]" 1
101 1 16 TYR QE 1 18 GLU HB3 . . 5.500 1.992 1.989 1.994 . 0 0 "[ . 1 . 2]" 1
102 1 6 ARG HB2 1 6 ARG HE . . 4.760 4.083 2.481 4.632 . 0 0 "[ . 1 . 2]" 1
103 1 11 ARG HB3 1 11 ARG HE . . 5.380 4.424 3.916 5.051 . 0 0 "[ . 1 . 2]" 1
104 1 11 ARG HE 1 14 LYS HG3 . . 5.460 5.154 4.058 5.482 0.022 9 0 "[ . 1 . 2]" 1
105 1 15 LEU HG 1 22 TRP HD1 . . 5.500 5.501 5.421 5.507 0.007 19 0 "[ . 1 . 2]" 1
106 1 15 LEU MD2 1 22 TRP HD1 . . 4.910 4.152 4.003 4.299 . 0 0 "[ . 1 . 2]" 1
107 1 13 PHE HB3 1 16 TYR QE . . 5.500 5.294 4.217 5.501 0.001 9 0 "[ . 1 . 2]" 1
108 1 15 LEU HA 1 22 TRP HE3 . . 5.440 5.065 4.894 5.190 . 0 0 "[ . 1 . 2]" 1
109 1 15 LEU HA 1 22 TRP HD1 . . 5.410 3.545 3.464 3.611 . 0 0 "[ . 1 . 2]" 1
110 1 15 LEU HA 1 22 TRP HZ2 . . 5.210 3.550 3.389 3.600 . 0 0 "[ . 1 . 2]" 1
111 1 11 ARG HE 1 14 LYS HA . . 5.290 4.584 3.526 5.135 . 0 0 "[ . 1 . 2]" 1
112 1 3 HIS HA 1 21 PHE HZ . . 5.500 5.202 4.468 5.501 0.001 4 0 "[ . 1 . 2]" 1
113 1 21 PHE HA 1 22 TRP HD1 . . 4.130 4.125 4.017 4.156 0.026 11 0 "[ . 1 . 2]" 1
114 1 16 TYR HA 1 22 TRP HZ2 . . 5.500 5.499 5.463 5.509 0.009 9 0 "[ . 1 . 2]" 1
115 1 3 HIS HA 1 21 PHE QE . . 5.500 5.034 4.184 5.403 . 0 0 "[ . 1 . 2]" 1
116 1 16 TYR QD 1 17 HIS HA . . 5.040 3.893 3.822 4.028 . 0 0 "[ . 1 . 2]" 1
117 1 15 LEU HA 1 16 TYR QD . . 4.950 4.644 4.590 4.708 . 0 0 "[ . 1 . 2]" 1
118 1 15 LEU HA 1 22 TRP HH2 . . 5.500 5.000 4.851 5.117 . 0 0 "[ . 1 . 2]" 1
119 1 16 TYR HA 1 16 TYR QE . . 5.500 5.613 5.609 5.617 0.117 10 0 "[ . 1 . 2]" 1
120 1 15 LEU HA 1 16 TYR QE . . 5.500 5.222 5.165 5.294 . 0 0 "[ . 1 . 2]" 1
121 1 11 ARG HE 1 22 TRP HZ3 . . 3.110 2.140 1.948 2.432 . 0 0 "[ . 1 . 2]" 1
122 1 11 ARG HE 1 22 TRP HE3 . . 4.620 4.352 4.042 4.628 0.008 17 0 "[ . 1 . 2]" 1
123 1 21 PHE QD 1 22 TRP HD1 . . 5.500 5.468 5.405 5.507 0.007 6 0 "[ . 1 . 2]" 1
124 1 5 ARG HB2 1 6 ARG HA . . 5.120 4.666 4.389 4.999 . 0 0 "[ . 1 . 2]" 1
125 1 5 ARG HG3 1 6 ARG HA . . 4.740 3.800 3.241 4.460 . 0 0 "[ . 1 . 2]" 1
126 1 12 LYS HA 1 12 LYS HG3 . . 4.110 3.066 2.211 3.952 . 0 0 "[ . 1 . 2]" 1
127 1 12 LYS HA 1 12 LYS HG2 . . 4.110 3.001 2.423 3.744 . 0 0 "[ . 1 . 2]" 1
128 1 15 LEU HA 1 15 LEU MD2 . . 4.130 2.554 2.372 2.656 . 0 0 "[ . 1 . 2]" 1
129 1 4 ILE HA 1 4 ILE MG . . 3.350 2.821 2.201 3.202 . 0 0 "[ . 1 . 2]" 1
130 1 4 ILE HA 1 4 ILE MD . . 3.860 2.553 1.973 3.867 0.007 1 0 "[ . 1 . 2]" 1
131 1 1 THR HA 1 1 THR MG . . 3.690 2.586 2.137 3.207 . 0 0 "[ . 1 . 2]" 1
132 1 5 ARG HA 1 6 ARG HA . . 5.120 4.694 4.535 4.868 . 0 0 "[ . 1 . 2]" 1
133 1 6 ARG HA 1 7 LYS HA . . 4.810 4.405 4.320 4.557 . 0 0 "[ . 1 . 2]" 1
134 1 14 LYS HA 1 15 LEU HA . . 4.610 4.385 4.369 4.422 . 0 0 "[ . 1 . 2]" 1
135 1 8 PRO HD2 1 24 PRO HD2 . . 4.000 3.955 3.666 4.017 0.017 7 0 "[ . 1 . 2]" 1
136 1 15 LEU HA 1 15 LEU MD1 . . 4.130 1.967 1.958 2.041 . 0 0 "[ . 1 . 2]" 1
137 1 2 CYS QB 1 23 CYS HA . . 4.610 4.196 3.499 4.550 . 0 0 "[ . 1 . 2]" 1
138 1 2 CYS QB 1 23 CYS QB . . 3.240 2.553 1.929 3.244 0.004 16 0 "[ . 1 . 2]" 1
139 1 3 HIS H 1 3 HIS QB . . 3.680 2.601 2.218 3.244 . 0 0 "[ . 1 . 2]" 1
140 1 3 HIS QB 1 4 ILE H . . 4.230 3.670 1.986 4.005 . 0 0 "[ . 1 . 2]" 1
141 1 3 HIS QB 1 21 PHE QE . . 4.790 4.224 3.478 4.589 . 0 0 "[ . 1 . 2]" 1
142 1 3 HIS QB 1 21 PHE HZ . . 3.840 3.622 2.995 3.845 0.005 11 0 "[ . 1 . 2]" 1
143 1 4 ILE H 1 4 ILE QG . . 4.570 3.702 2.115 4.378 . 0 0 "[ . 1 . 2]" 1
144 1 4 ILE HA 1 4 ILE QG . . 3.710 2.742 2.266 3.036 . 0 0 "[ . 1 . 2]" 1
145 1 5 ARG HA 1 5 ARG QD . . 4.800 4.372 4.182 4.580 . 0 0 "[ . 1 . 2]" 1
146 1 6 ARG H 1 6 ARG QB . . 3.260 2.448 2.151 3.204 . 0 0 "[ . 1 . 2]" 1
147 1 6 ARG H 1 6 ARG QG . . 4.020 3.439 2.538 4.055 0.035 6 0 "[ . 1 . 2]" 1
148 1 6 ARG HA 1 6 ARG QD . . 4.270 2.623 2.046 4.242 . 0 0 "[ . 1 . 2]" 1
149 1 6 ARG QB 1 6 ARG QD . . 3.260 2.318 2.088 2.809 . 0 0 "[ . 1 . 2]" 1
150 1 6 ARG HE 1 6 ARG QG . . 3.570 2.554 2.194 3.247 . 0 0 "[ . 1 . 2]" 1
151 1 6 ARG QD 1 7 LYS H . . 4.580 3.818 2.420 4.587 0.007 6 0 "[ . 1 . 2]" 1
152 1 7 LYS H 1 7 LYS QB . . 3.390 2.749 2.264 3.020 . 0 0 "[ . 1 . 2]" 1
153 1 7 LYS H 1 7 LYS QG . . 4.060 2.065 1.875 3.388 . 0 0 "[ . 1 . 2]" 1
154 1 7 LYS H 1 7 LYS QD . . 3.430 3.112 1.967 3.508 0.078 14 0 "[ . 1 . 2]" 1
155 1 7 LYS H 1 7 LYS QE . . 5.280 4.473 3.870 4.984 . 0 0 "[ . 1 . 2]" 1
156 1 7 LYS H 1 24 PRO QB . . 5.070 3.784 3.113 5.006 . 0 0 "[ . 1 . 2]" 1
157 1 7 LYS HA 1 7 LYS QD . . 4.030 3.677 3.535 3.844 . 0 0 "[ . 1 . 2]" 1
158 1 7 LYS QB 1 24 PRO QB . . 3.330 1.990 1.885 2.346 . 0 0 "[ . 1 . 2]" 1
159 1 7 LYS QG 1 8 PRO HD2 . . 4.500 3.983 3.180 4.109 . 0 0 "[ . 1 . 2]" 1
160 1 7 LYS QD 1 8 PRO HD2 . . 4.570 3.459 3.061 4.623 0.053 16 0 "[ . 1 . 2]" 1
161 1 7 LYS QD 1 8 PRO HD3 . . 5.340 4.538 4.268 5.399 0.059 16 0 "[ . 1 . 2]" 1
162 1 8 PRO QB 1 9 LYS H . . 4.050 3.234 3.039 3.276 . 0 0 "[ . 1 . 2]" 1
163 1 8 PRO QB 1 11 ARG HE . . 5.340 2.539 1.890 3.523 . 0 0 "[ . 1 . 2]" 1
164 1 8 PRO QG 1 9 LYS H . . 5.030 4.621 4.514 4.643 . 0 0 "[ . 1 . 2]" 1
165 1 8 PRO QG 1 11 ARG HE . . 4.730 3.930 3.211 4.738 0.008 19 0 "[ . 1 . 2]" 1
166 1 8 PRO QG 1 24 PRO QD . . 4.340 3.141 2.411 3.439 . 0 0 "[ . 1 . 2]" 1
167 1 8 PRO HD2 1 24 PRO QB . . 4.870 3.186 2.239 3.639 . 0 0 "[ . 1 . 2]" 1
168 1 8 PRO HD2 1 24 PRO QG . . 3.910 2.146 1.988 3.122 . 0 0 "[ . 1 . 2]" 1
169 1 8 PRO HD2 1 24 PRO QD . . 3.460 2.705 2.265 3.011 . 0 0 "[ . 1 . 2]" 1
170 1 8 PRO HD3 1 24 PRO QB . . 5.230 3.553 2.750 4.735 . 0 0 "[ . 1 . 2]" 1
171 1 8 PRO HD3 1 24 PRO QD . . 3.860 2.552 2.136 3.220 . 0 0 "[ . 1 . 2]" 1
172 1 9 LYS H 1 9 LYS QG . . 5.110 3.617 1.961 4.373 . 0 0 "[ . 1 . 2]" 1
173 1 9 LYS H 1 9 LYS QD . . 4.580 4.267 3.578 4.607 0.027 6 0 "[ . 1 . 2]" 1
174 1 9 LYS HA 1 9 LYS QD . . 4.000 3.306 1.988 4.018 0.018 6 0 "[ . 1 . 2]" 1
175 1 9 LYS QB 1 10 PHE H . . 3.510 2.721 1.936 3.412 . 0 0 "[ . 1 . 2]" 1
176 1 9 LYS QG 1 10 PHE H . . 5.340 3.399 1.961 4.471 . 0 0 "[ . 1 . 2]" 1
177 1 9 LYS QD 1 10 PHE H . . 4.760 3.029 1.966 4.631 . 0 0 "[ . 1 . 2]" 1
178 1 9 LYS QE 1 10 PHE QB . . 3.640 3.271 1.962 3.644 0.004 2 0 "[ . 1 . 2]" 1
179 1 10 PHE H 1 10 PHE QB . . 3.460 2.797 2.470 3.204 . 0 0 "[ . 1 . 2]" 1
180 1 10 PHE QB 1 11 ARG H . . 4.240 3.920 3.556 4.041 . 0 0 "[ . 1 . 2]" 1
181 1 11 ARG H 1 11 ARG QB . . 3.290 3.001 2.450 3.305 0.015 17 0 "[ . 1 . 2]" 1
182 1 11 ARG H 1 11 ARG QG . . 3.850 2.489 1.954 2.819 . 0 0 "[ . 1 . 2]" 1
183 1 11 ARG H 1 11 ARG QD . . 3.940 2.063 1.901 2.497 . 0 0 "[ . 1 . 2]" 1
184 1 11 ARG HA 1 11 ARG QG . . 3.530 3.414 3.384 3.445 . 0 0 "[ . 1 . 2]" 1
185 1 11 ARG HA 1 11 ARG QD . . 4.030 3.692 3.536 3.865 . 0 0 "[ . 1 . 2]" 1
186 1 11 ARG QB 1 11 ARG QD . . 3.230 2.151 2.042 2.287 . 0 0 "[ . 1 . 2]" 1
187 1 11 ARG QB 1 12 LYS H . . 4.010 2.800 2.297 3.451 . 0 0 "[ . 1 . 2]" 1
188 1 11 ARG QB 1 13 PHE H . . 4.480 3.858 3.031 4.185 . 0 0 "[ . 1 . 2]" 1
189 1 11 ARG QB 1 16 TYR QE . . 4.570 2.830 2.400 3.143 . 0 0 "[ . 1 . 2]" 1
190 1 11 ARG QB 1 22 TRP HH2 . . 5.280 3.142 2.656 3.622 . 0 0 "[ . 1 . 2]" 1
191 1 11 ARG QG 1 14 LYS HA . . 5.040 3.688 2.899 4.946 . 0 0 "[ . 1 . 2]" 1
192 1 11 ARG QG 1 22 TRP HE3 . . 5.340 5.343 5.241 5.382 0.042 9 0 "[ . 1 . 2]" 1
193 1 11 ARG QG 1 22 TRP HH2 . . 5.240 2.199 1.993 2.641 . 0 0 "[ . 1 . 2]" 1
194 1 11 ARG QD 1 16 TYR QE . . 5.340 4.904 4.207 5.302 . 0 0 "[ . 1 . 2]" 1
195 1 11 ARG HE 1 14 LYS QG . . 4.620 4.220 2.879 4.624 0.004 5 0 "[ . 1 . 2]" 1
196 1 11 ARG HE 1 14 LYS QD . . 4.340 2.520 1.876 2.921 . 0 0 "[ . 1 . 2]" 1
197 1 11 ARG HE 1 14 LYS QE . . 4.820 3.315 2.347 4.307 . 0 0 "[ . 1 . 2]" 1
198 1 12 LYS H 1 12 LYS QG . . 3.880 2.868 1.923 3.913 0.033 16 0 "[ . 1 . 2]" 1
199 1 12 LYS HA 1 12 LYS QG . . 3.580 2.569 2.189 3.343 . 0 0 "[ . 1 . 2]" 1
200 1 12 LYS QG 1 13 PHE H . . 5.340 3.503 1.939 4.280 . 0 0 "[ . 1 . 2]" 1
201 1 13 PHE H 1 13 PHE QB . . 3.230 2.305 2.174 2.506 . 0 0 "[ . 1 . 2]" 1
202 1 13 PHE QB 1 14 LYS H . . 3.570 2.839 2.027 3.389 . 0 0 "[ . 1 . 2]" 1
203 1 13 PHE QB 1 14 LYS HA . . 4.790 4.242 3.928 4.400 . 0 0 "[ . 1 . 2]" 1
204 1 13 PHE QB 1 16 TYR H . . 5.340 3.797 3.599 4.036 . 0 0 "[ . 1 . 2]" 1
205 1 13 PHE QB 1 16 TYR HA . . 5.320 3.657 3.372 3.968 . 0 0 "[ . 1 . 2]" 1
206 1 13 PHE QB 1 16 TYR QD . . 5.090 2.332 1.978 2.756 . 0 0 "[ . 1 . 2]" 1
207 1 14 LYS H 1 14 LYS QG . . 4.060 3.063 2.747 3.472 . 0 0 "[ . 1 . 2]" 1
208 1 14 LYS HA 1 14 LYS QG . . 3.540 2.595 2.358 2.769 . 0 0 "[ . 1 . 2]" 1
209 1 14 LYS HA 1 14 LYS QE . . 4.760 3.936 3.488 4.474 . 0 0 "[ . 1 . 2]" 1
210 1 14 LYS QB 1 14 LYS QD . . 2.970 2.363 2.003 2.578 . 0 0 "[ . 1 . 2]" 1
211 1 14 LYS QB 1 22 TRP HE3 . . 5.340 5.349 5.306 5.363 0.023 7 0 "[ . 1 . 2]" 1
212 1 14 LYS QG 1 15 LEU H . . 4.770 4.310 4.033 4.498 . 0 0 "[ . 1 . 2]" 1
213 1 14 LYS QD 1 15 LEU H . . 4.250 3.118 2.719 3.272 . 0 0 "[ . 1 . 2]" 1
214 1 14 LYS QD 1 22 TRP HE3 . . 4.710 3.938 3.385 4.186 . 0 0 "[ . 1 . 2]" 1
215 1 14 LYS QD 1 22 TRP HH2 . . 5.340 2.998 2.553 3.364 . 0 0 "[ . 1 . 2]" 1
216 1 14 LYS QE 1 22 TRP HE3 . . 4.400 4.077 3.455 4.404 0.004 3 0 "[ . 1 . 2]" 1
217 1 15 LEU H 1 15 LEU QB . . 3.400 3.146 3.137 3.154 . 0 0 "[ . 1 . 2]" 1
218 1 15 LEU H 1 15 LEU QD . . 4.680 2.205 2.087 2.274 . 0 0 "[ . 1 . 2]" 1
219 1 15 LEU HA 1 15 LEU QD . . 3.480 1.905 1.881 1.965 . 0 0 "[ . 1 . 2]" 1
220 1 15 LEU QB 1 15 LEU QD . . 2.760 2.030 2.008 2.070 . 0 0 "[ . 1 . 2]" 1
221 1 15 LEU QD 1 20 LYS HA . . 4.600 4.486 4.247 4.608 0.008 9 0 "[ . 1 . 2]" 1
222 1 15 LEU QD 1 22 TRP QB . . 3.890 1.962 1.886 2.091 . 0 0 "[ . 1 . 2]" 1
223 1 15 LEU QD 1 22 TRP HD1 . . 4.240 2.539 2.491 2.553 . 0 0 "[ . 1 . 2]" 1
224 1 15 LEU QD 1 22 TRP HZ2 . . 4.830 4.041 3.961 4.088 . 0 0 "[ . 1 . 2]" 1
225 1 15 LEU QD 1 22 TRP HH2 . . 5.330 4.296 4.164 4.382 . 0 0 "[ . 1 . 2]" 1
226 1 16 TYR H 1 18 GLU QB . . 5.340 5.121 5.063 5.163 . 0 0 "[ . 1 . 2]" 1
227 1 16 TYR QD 1 18 GLU QB . . 5.280 2.174 2.142 2.284 . 0 0 "[ . 1 . 2]" 1
228 1 16 TYR QD 1 18 GLU QG . . 5.340 4.199 4.068 4.282 . 0 0 "[ . 1 . 2]" 1
229 1 16 TYR QE 1 18 GLU QB . . 4.620 1.957 1.954 1.965 . 0 0 "[ . 1 . 2]" 1
230 1 16 TYR QE 1 18 GLU QG . . 5.250 3.921 3.703 4.127 . 0 0 "[ . 1 . 2]" 1
231 1 17 HIS H 1 17 HIS QB . . 3.630 2.247 2.161 2.324 . 0 0 "[ . 1 . 2]" 1
232 1 18 GLU H 1 18 GLU QB . . 3.480 2.743 2.739 2.752 . 0 0 "[ . 1 . 2]" 1
233 1 18 GLU HA 1 18 GLU QG . . 3.550 2.287 2.014 2.496 . 0 0 "[ . 1 . 2]" 1
234 1 18 GLU QB 1 19 GLY H . . 3.990 3.901 3.888 3.917 . 0 0 "[ . 1 . 2]" 1
235 1 18 GLU QG 1 19 GLY H . . 3.880 3.795 3.668 3.889 0.009 7 0 "[ . 1 . 2]" 1
236 1 20 LYS H 1 20 LYS QG . . 3.940 3.377 2.944 3.828 . 0 0 "[ . 1 . 2]" 1
237 1 20 LYS HA 1 20 LYS QG . . 3.590 2.177 2.091 2.328 . 0 0 "[ . 1 . 2]" 1
238 1 22 TRP QB 1 22 TRP HD1 . . 3.390 2.728 2.684 2.787 . 0 0 "[ . 1 . 2]" 1
239 1 22 TRP QB 1 22 TRP HE3 . . 3.650 2.432 2.397 2.467 . 0 0 "[ . 1 . 2]" 1
240 1 22 TRP QB 1 23 CYS H . . 4.200 3.868 3.864 3.870 . 0 0 "[ . 1 . 2]" 1
241 1 23 CYS HA 1 24 PRO QD . . 3.280 1.858 1.857 1.859 . 0 0 "[ . 1 . 2]" 1
242 1 9 LYS HA 1 10 PHE H . . 3.520 2.912 2.176 3.571 0.051 15 0 "[ . 1 . 2]" 1
243 1 6 ARG H 1 7 LYS H . . 4.300 4.221 3.903 4.339 0.039 14 0 "[ . 1 . 2]" 1
244 1 21 PHE H 1 22 TRP HB2 . . 5.500 4.399 4.329 4.459 . 0 0 "[ . 1 . 2]" 1
245 1 5 ARG H 1 5 ARG HG3 . . 5.000 3.212 2.383 3.645 . 0 0 "[ . 1 . 2]" 1
246 1 11 ARG H 1 11 ARG HG2 . . 5.500 2.898 2.091 4.005 . 0 0 "[ . 1 . 2]" 1
247 1 11 ARG H 1 11 ARG HG3 . . 5.500 3.488 1.963 4.089 . 0 0 "[ . 1 . 2]" 1
248 1 15 LEU H 1 15 LEU HB2 . . 3.630 3.279 3.267 3.289 . 0 0 "[ . 1 . 2]" 1
249 1 15 LEU HB2 1 16 TYR HA . . 5.500 5.012 4.971 5.052 . 0 0 "[ . 1 . 2]" 1
250 1 14 LYS HA 1 15 LEU HB2 . . 5.490 4.513 4.467 4.556 . 0 0 "[ . 1 . 2]" 1
251 1 22 TRP HB2 1 23 CYS HB2 . . 5.270 4.846 4.674 4.961 . 0 0 "[ . 1 . 2]" 1
252 1 15 LEU HB3 1 22 TRP HD1 . . 5.500 5.184 5.140 5.262 . 0 0 "[ . 1 . 2]" 1
253 1 22 TRP HB3 1 23 CYS HB2 . . 4.610 4.679 4.640 4.711 0.101 16 0 "[ . 1 . 2]" 1
254 1 5 ARG H 1 5 ARG QG . . 4.320 2.047 1.928 2.432 . 0 0 "[ . 1 . 2]" 1
255 1 5 ARG QB 1 6 ARG H . . 3.570 3.386 3.169 3.582 0.012 14 0 "[ . 1 . 2]" 1
256 1 6 ARG QG 1 7 LYS H . . 4.570 3.953 2.509 4.568 . 0 0 "[ . 1 . 2]" 1
257 1 10 PHE H 1 11 ARG QB . . 5.340 4.568 4.016 5.114 . 0 0 "[ . 1 . 2]" 1
258 1 11 ARG QB 1 22 TRP HZ3 . . 5.340 4.579 4.035 5.109 . 0 0 "[ . 1 . 2]" 1
259 1 11 ARG QG 1 12 LYS H . . 5.340 4.054 3.783 4.470 . 0 0 "[ . 1 . 2]" 1
260 1 11 ARG QG 1 22 TRP HZ3 . . 5.340 3.154 2.978 3.467 . 0 0 "[ . 1 . 2]" 1
261 1 12 LYS H 1 12 LYS QB . . 3.520 2.340 2.181 2.879 . 0 0 "[ . 1 . 2]" 1
262 1 12 LYS HA 1 12 LYS QE . . 5.300 4.270 2.948 4.917 . 0 0 "[ . 1 . 2]" 1
263 1 14 LYS H 1 15 LEU QD . . 5.440 4.930 4.825 5.094 . 0 0 "[ . 1 . 2]" 1
264 1 15 LEU QD 1 22 TRP HB2 . . 4.260 2.027 1.944 2.181 . 0 0 "[ . 1 . 2]" 1
265 1 15 LEU QD 1 22 TRP HB3 . . 4.830 2.623 2.489 2.733 . 0 0 "[ . 1 . 2]" 1
266 1 16 TYR QB 1 17 HIS H . . 4.130 1.996 1.944 2.109 . 0 0 "[ . 1 . 2]" 1
267 1 20 LYS H 1 20 LYS QB . . 3.440 2.149 2.101 2.190 . 0 0 "[ . 1 . 2]" 1
268 1 22 TRP HB3 1 24 PRO QD . . 5.240 4.964 4.918 4.999 . 0 0 "[ . 1 . 2]" 1
269 1 14 LYS HA 1 16 TYR QE . . 5.500 4.833 4.445 5.045 . 0 0 "[ . 1 . 2]" 1
270 1 13 PHE H 1 13 PHE HB2 . . 3.640 2.345 2.196 2.557 . 0 0 "[ . 1 . 2]" 1
271 1 17 HIS HB3 1 18 GLU H . . 4.750 4.357 4.254 4.458 . 0 0 "[ . 1 . 2]" 1
272 1 16 TYR HB2 1 18 GLU H . . 5.150 4.214 4.203 4.246 . 0 0 "[ . 1 . 2]" 1
273 1 17 HIS HB2 1 18 GLU H . . 4.750 4.605 4.560 4.646 . 0 0 "[ . 1 . 2]" 1
274 1 5 ARG HB3 1 6 ARG H . . 4.140 3.955 3.898 4.142 0.002 10 0 "[ . 1 . 2]" 1
275 1 8 PRO HD3 1 24 PRO HD3 . . 4.150 2.575 2.147 3.266 . 0 0 "[ . 1 . 2]" 1
276 1 21 PHE HB3 1 22 TRP HA . . 4.400 4.392 4.349 4.414 0.014 16 0 "[ . 1 . 2]" 1
277 1 22 TRP HB2 1 22 TRP HD1 . . 3.460 2.788 2.739 2.856 . 0 0 "[ . 1 . 2]" 1
278 1 21 PHE HB2 1 22 TRP HD1 . . 5.500 5.280 5.172 5.357 . 0 0 "[ . 1 . 2]" 1
279 1 22 TRP HB3 1 22 TRP HE3 . . 3.990 2.453 2.418 2.489 . 0 0 "[ . 1 . 2]" 1
280 1 21 PHE HB3 1 22 TRP HD1 . . 5.380 4.882 4.706 5.050 . 0 0 "[ . 1 . 2]" 1
281 1 8 PRO HG3 1 22 TRP HZ3 . . 5.070 3.721 3.324 4.258 . 0 0 "[ . 1 . 2]" 1
282 1 8 PRO HG2 1 22 TRP HZ3 . . 5.070 4.573 3.622 5.083 0.013 9 0 "[ . 1 . 2]" 1
283 1 11 ARG HG2 1 22 TRP HZ3 . . 5.500 4.216 3.249 4.690 . 0 0 "[ . 1 . 2]" 1
284 1 11 ARG HG3 1 22 TRP HZ3 . . 5.500 3.544 3.026 4.795 . 0 0 "[ . 1 . 2]" 1
285 1 14 LYS HG3 1 22 TRP HZ3 . . 5.500 5.409 4.888 5.508 0.008 19 0 "[ . 1 . 2]" 1
286 1 14 LYS HG2 1 22 TRP HZ3 . . 5.500 4.885 4.284 5.245 . 0 0 "[ . 1 . 2]" 1
287 1 11 ARG HG2 1 22 TRP HH2 . . 5.500 3.502 2.201 4.003 . 0 0 "[ . 1 . 2]" 1
288 1 11 ARG HG3 1 22 TRP HH2 . . 5.500 2.639 2.000 4.383 . 0 0 "[ . 1 . 2]" 1
289 1 8 PRO HA 1 22 TRP HZ3 . . 5.500 4.844 3.913 5.485 . 0 0 "[ . 1 . 2]" 1
290 1 16 TYR QD 1 18 GLU HA . . 5.500 4.098 4.077 4.130 . 0 0 "[ . 1 . 2]" 1
291 1 15 LEU HA 1 22 TRP HB2 . . 5.350 4.593 4.513 4.766 . 0 0 "[ . 1 . 2]" 1
292 1 14 LYS HA 1 14 LYS HG2 . . 4.230 2.654 2.389 2.860 . 0 0 "[ . 1 . 2]" 1
293 1 14 LYS HA 1 14 LYS HG3 . . 4.230 3.685 3.623 3.720 . 0 0 "[ . 1 . 2]" 1
294 1 22 TRP HB3 1 24 PRO HD3 . . 5.600 5.358 5.302 5.403 . 0 0 "[ . 1 . 2]" 1
295 1 15 LEU MD1 1 22 TRP HB2 . . 5.030 2.044 1.965 2.210 . 0 0 "[ . 1 . 2]" 1
296 1 15 LEU MD2 1 22 TRP HB2 . . 5.030 3.355 3.071 3.611 . 0 0 "[ . 1 . 2]" 1
297 1 8 PRO QB 1 22 TRP HZ3 . . 5.340 2.604 2.247 3.100 . 0 0 "[ . 1 . 2]" 1
298 1 9 LYS H 1 9 LYS QB . . 3.410 2.861 2.426 3.312 . 0 0 "[ . 1 . 2]" 1
299 1 9 LYS QB 1 10 PHE HA . . 4.980 4.584 4.061 5.004 0.024 2 0 "[ . 1 . 2]" 1
300 1 11 ARG QD 1 22 TRP HH2 . . 4.610 3.386 2.535 4.045 . 0 0 "[ . 1 . 2]" 1
301 1 12 LYS QB 1 13 PHE H . . 4.040 2.278 1.926 3.411 . 0 0 "[ . 1 . 2]" 1
302 1 14 LYS HA 1 15 LEU QD . . 4.630 3.479 3.360 3.578 . 0 0 "[ . 1 . 2]" 1
303 1 15 LEU QB 1 22 TRP HD1 . . 5.340 4.919 4.881 4.982 . 0 0 "[ . 1 . 2]" 1
304 1 15 LEU QD 1 16 TYR H . . 5.310 3.919 3.882 3.945 . 0 0 "[ . 1 . 2]" 1
305 1 15 LEU QD 1 22 TRP HE3 . . 5.280 2.981 2.833 3.214 . 0 0 "[ . 1 . 2]" 1
306 1 15 LEU QD 1 22 TRP HZ3 . . 4.590 3.823 3.647 3.966 . 0 0 "[ . 1 . 2]" 1
307 1 20 LYS HA 1 20 LYS QE . . 5.340 4.314 2.200 4.833 . 0 0 "[ . 1 . 2]" 1
308 1 20 LYS QB 1 22 TRP HD1 . . 5.530 5.537 5.457 5.558 0.028 16 0 "[ . 1 . 2]" 1
309 1 20 LYS QG 1 21 PHE H . . 5.180 4.089 3.732 4.261 . 0 0 "[ . 1 . 2]" 1
310 1 22 TRP HB2 1 23 CYS QB . . 4.970 4.602 4.532 4.633 . 0 0 "[ . 1 . 2]" 1
311 1 22 TRP HB3 1 23 CYS QB . . 4.460 4.485 4.454 4.528 0.068 9 0 "[ . 1 . 2]" 1
312 1 17 HIS HA 1 18 GLU H . . 3.510 2.450 2.443 2.458 . 0 0 "[ . 1 . 2]" 1
313 1 15 LEU HA 1 16 TYR H . . 3.520 2.866 2.834 2.949 . 0 0 "[ . 1 . 2]" 1
314 1 9 LYS H 1 10 PHE H . . 4.350 3.275 1.897 4.345 . 0 0 "[ . 1 . 2]" 1
315 1 13 PHE H 1 13 PHE HB3 . . 4.160 3.469 2.885 3.667 . 0 0 "[ . 1 . 2]" 1
316 1 18 GLU HB3 1 19 GLY H . . 4.580 4.183 4.164 4.210 . 0 0 "[ . 1 . 2]" 1
317 1 18 GLU HB2 1 19 GLY H . . 4.580 4.665 4.660 4.668 0.088 19 0 "[ . 1 . 2]" 1
318 1 11 ARG HB2 1 13 PHE H . . 4.620 3.936 3.072 4.298 . 0 0 "[ . 1 . 2]" 1
319 1 11 ARG HB2 1 12 LYS H . . 4.110 2.871 2.332 3.632 . 0 0 "[ . 1 . 2]" 1
320 1 11 ARG H 1 11 ARG HB3 . . 4.050 3.172 2.495 3.637 . 0 0 "[ . 1 . 2]" 1
321 1 11 ARG HB3 1 12 LYS H . . 4.360 3.929 3.445 4.305 . 0 0 "[ . 1 . 2]" 1
322 1 3 HIS HB3 1 21 PHE HZ . . 4.700 4.225 3.567 4.702 0.002 13 0 "[ . 1 . 2]" 1
323 1 3 HIS HB2 1 21 PHE HZ . . 4.700 4.170 3.030 4.701 0.001 15 0 "[ . 1 . 2]" 1
324 1 11 ARG HA 1 11 ARG HG3 . . 4.180 4.052 3.586 4.237 0.057 9 0 "[ . 1 . 2]" 1
325 1 11 ARG HB3 1 16 TYR QE . . 4.720 3.753 2.762 4.193 . 0 0 "[ . 1 . 2]" 1
326 1 14 LYS HD2 1 22 TRP HE3 . . 5.500 4.138 3.615 4.339 . 0 0 "[ . 1 . 2]" 1
327 1 14 LYS HD3 1 22 TRP HE3 . . 5.500 5.051 3.897 5.504 0.004 16 0 "[ . 1 . 2]" 1
328 1 16 TYR HB2 1 22 TRP HZ2 . . 5.500 5.323 5.292 5.341 . 0 0 "[ . 1 . 2]" 1
329 1 16 TYR HB3 1 22 TRP HZ2 . . 5.500 4.732 4.699 4.923 . 0 0 "[ . 1 . 2]" 1
330 1 15 LEU MD1 1 22 TRP HZ2 . . 5.500 4.795 4.725 4.841 . 0 0 "[ . 1 . 2]" 1
331 1 15 LEU MD2 1 22 TRP HZ2 . . 5.500 4.352 4.219 4.429 . 0 0 "[ . 1 . 2]" 1
332 1 11 ARG HB3 1 22 TRP HH2 . . 5.500 3.864 3.159 4.260 . 0 0 "[ . 1 . 2]" 1
333 1 16 TYR QE 1 22 TRP HH2 . . 3.650 3.390 3.300 3.491 . 0 0 "[ . 1 . 2]" 1
334 1 11 ARG HA 1 11 ARG HG2 . . 4.180 3.767 3.583 4.223 0.043 17 0 "[ . 1 . 2]" 1
335 1 15 LEU MD1 1 22 TRP HB3 . . 5.400 2.847 2.714 3.031 . 0 0 "[ . 1 . 2]" 1
336 1 15 LEU MD2 1 22 TRP HB3 . . 5.400 3.083 2.893 3.320 . 0 0 "[ . 1 . 2]" 1
337 1 3 HIS QB 1 4 ILE HA . . 5.340 4.377 3.967 4.701 . 0 0 "[ . 1 . 2]" 1
338 1 4 ILE HA 1 5 ARG QG . . 4.370 3.877 3.604 4.219 . 0 0 "[ . 1 . 2]" 1
339 1 5 ARG H 1 5 ARG QB . . 3.600 2.692 2.488 3.309 . 0 0 "[ . 1 . 2]" 1
340 1 5 ARG QB 1 5 ARG HE . . 4.300 3.016 1.937 4.190 . 0 0 "[ . 1 . 2]" 1
341 1 5 ARG QB 1 6 ARG HA . . 5.340 4.472 4.240 4.762 . 0 0 "[ . 1 . 2]" 1
342 1 5 ARG QG 1 6 ARG H . . 3.530 2.089 1.896 2.307 . 0 0 "[ . 1 . 2]" 1
343 1 5 ARG QG 1 6 ARG HA . . 4.890 3.668 3.172 4.291 . 0 0 "[ . 1 . 2]" 1
344 1 6 ARG HA 1 7 LYS QD . . 5.340 4.773 2.741 5.363 0.023 13 0 "[ . 1 . 2]" 1
345 1 6 ARG QB 1 6 ARG HE . . 4.460 3.427 1.995 4.068 . 0 0 "[ . 1 . 2]" 1
346 1 7 LYS QB 1 8 PRO HD2 . . 4.060 1.954 1.936 1.959 . 0 0 "[ . 1 . 2]" 1
347 1 11 ARG HB3 1 11 ARG QD . . 3.540 2.435 2.064 3.301 . 0 0 "[ . 1 . 2]" 1
348 1 13 PHE QB 1 16 TYR QE . . 5.340 4.303 4.029 4.585 . 0 0 "[ . 1 . 2]" 1
349 1 14 LYS HA 1 14 LYS QD . . 4.430 2.224 1.980 2.665 . 0 0 "[ . 1 . 2]" 1
350 1 16 TYR HB2 1 17 HIS QB . . 3.860 3.915 3.901 3.928 0.068 9 0 "[ . 1 . 2]" 1
351 1 18 GLU H 1 18 GLU QG . . 4.420 4.236 4.130 4.391 . 0 0 "[ . 1 . 2]" 1
352 1 20 LYS QB 1 21 PHE HA . . 4.530 4.286 4.250 4.450 . 0 0 "[ . 1 . 2]" 1
353 1 20 LYS QG 1 22 TRP HD1 . . 5.230 5.131 4.482 5.238 0.008 17 0 "[ . 1 . 2]" 1
354 1 21 PHE H 1 22 TRP QB . . 4.930 4.262 4.202 4.311 . 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 3
_Distance_constraint_stats_list.Viol_count 22
_Distance_constraint_stats_list.Viol_total 2.065
_Distance_constraint_stats_list.Viol_max 0.021
_Distance_constraint_stats_list.Viol_rms 0.0038
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0017
_Distance_constraint_stats_list.Viol_average_violations_only 0.0047
_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 0.103 0.021 11 0 "[ . 1 . 2]"
1 23 CYS 0.103 0.021 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 2 CYS SG 1 23 CYS SG . . 2.100 2.043 1.982 2.103 0.003 3 0 "[ . 1 . 2]" 2
2 1 2 CYS SG 1 23 CYS CB . . 3.100 3.087 3.037 3.121 0.021 11 0 "[ . 1 . 2]" 2
3 1 2 CYS CB 1 23 CYS SG . . 3.100 3.077 3.000 3.113 0.013 11 0 "[ . 1 . 2]" 2
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