NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
619851 |
5l1c   |
30149 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_5l1c
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 523
_Distance_constraint_stats_list.Viol_count 588
_Distance_constraint_stats_list.Viol_total 166.093
_Distance_constraint_stats_list.Viol_max 0.086
_Distance_constraint_stats_list.Viol_rms 0.0054
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0008
_Distance_constraint_stats_list.Viol_average_violations_only 0.0141
_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 MET 0.140 0.014 8 0 "[ . 1 . 2]"
1 2 CYS 0.066 0.010 18 0 "[ . 1 . 2]"
1 3 MET 1.069 0.054 6 0 "[ . 1 . 2]"
1 4 PRO 1.743 0.086 11 0 "[ . 1 . 2]"
1 5 CYS 3.003 0.086 11 0 "[ . 1 . 2]"
1 6 PHE 0.888 0.061 20 0 "[ . 1 . 2]"
1 7 THR 0.288 0.073 15 0 "[ . 1 . 2]"
1 8 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 9 ASP 0.288 0.073 15 0 "[ . 1 . 2]"
1 10 HIS 0.000 0.000 . 0 "[ . 1 . 2]"
1 11 GLN 0.071 0.006 5 0 "[ . 1 . 2]"
1 12 MET 0.089 0.006 5 0 "[ . 1 . 2]"
1 13 ALA 0.006 0.004 5 0 "[ . 1 . 2]"
1 14 ARG 0.020 0.006 5 0 "[ . 1 . 2]"
1 15 LYS 0.150 0.012 20 0 "[ . 1 . 2]"
1 16 CYS 0.132 0.009 5 0 "[ . 1 . 2]"
1 17 ASP 0.583 0.020 16 0 "[ . 1 . 2]"
1 18 ASP 0.153 0.010 9 0 "[ . 1 . 2]"
1 19 CYS 1.169 0.054 6 0 "[ . 1 . 2]"
1 20 CYS 0.807 0.041 20 0 "[ . 1 . 2]"
1 21 GLY 0.339 0.022 8 0 "[ . 1 . 2]"
1 22 GLY 0.108 0.010 10 0 "[ . 1 . 2]"
1 23 LYS 0.132 0.010 9 0 "[ . 1 . 2]"
1 24 GLY 0.009 0.005 5 0 "[ . 1 . 2]"
1 25 ARG 1.073 0.033 20 0 "[ . 1 . 2]"
1 26 GLY 0.530 0.033 20 0 "[ . 1 . 2]"
1 27 LYS 0.801 0.063 15 0 "[ . 1 . 2]"
1 28 CYS 0.120 0.026 7 0 "[ . 1 . 2]"
1 29 TYR 0.656 0.030 13 0 "[ . 1 . 2]"
1 30 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 31 PRO 0.236 0.018 11 0 "[ . 1 . 2]"
1 32 GLN 0.227 0.019 8 0 "[ . 1 . 2]"
1 33 CYS 0.293 0.019 8 0 "[ . 1 . 2]"
1 34 LEU 1.140 0.063 15 0 "[ . 1 . 2]"
1 35 CYS 0.120 0.018 14 0 "[ . 1 . 2]"
1 36 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 5 CYS H 1 32 GLN HA . . 3.920 2.131 1.965 2.254 . 0 0 "[ . 1 . 2]" 1
2 1 4 PRO HB2 1 5 CYS H . . 4.260 3.561 3.557 3.564 . 0 0 "[ . 1 . 2]" 1
3 1 4 PRO HB3 1 5 CYS H . . 4.260 4.019 4.016 4.022 . 0 0 "[ . 1 . 2]" 1
4 1 5 CYS H 1 33 CYS HA . . 4.660 4.550 4.449 4.668 0.008 5 0 "[ . 1 . 2]" 1
5 1 5 CYS H 1 33 CYS H . . 4.490 3.066 2.800 3.328 . 0 0 "[ . 1 . 2]" 1
6 1 11 GLN H 1 12 MET HB2 . . 4.610 4.603 4.572 4.615 0.005 18 0 "[ . 1 . 2]" 1
7 1 11 GLN H 1 11 GLN HG2 . . 4.410 2.270 2.037 2.677 . 0 0 "[ . 1 . 2]" 1
8 1 11 GLN H 1 11 GLN HB2 . . 3.800 3.614 3.604 3.625 . 0 0 "[ . 1 . 2]" 1
9 1 31 PRO HD2 1 32 GLN H . . 4.050 2.713 2.698 2.787 . 0 0 "[ . 1 . 2]" 1
10 1 5 CYS HB3 1 32 GLN H . . 4.280 4.268 4.099 4.294 0.014 20 0 "[ . 1 . 2]" 1
11 1 5 CYS HB2 1 32 GLN H . . 4.810 4.659 4.529 4.707 . 0 0 "[ . 1 . 2]" 1
12 1 32 GLN H 1 32 GLN HB3 . . 3.920 3.723 3.703 3.756 . 0 0 "[ . 1 . 2]" 1
13 1 32 GLN H 1 32 GLN HB2 . . 3.790 2.570 2.524 2.636 . 0 0 "[ . 1 . 2]" 1
14 1 33 CYS HA 1 34 LEU H . . 2.890 2.143 2.138 2.152 . 0 0 "[ . 1 . 2]" 1
15 1 33 CYS HB2 1 34 LEU H . . 4.530 4.217 4.136 4.268 . 0 0 "[ . 1 . 2]" 1
16 1 34 LEU H 1 34 LEU HG . . 3.730 2.467 2.383 2.580 . 0 0 "[ . 1 . 2]" 1
17 1 34 LEU H 1 34 LEU HB3 . . 4.000 3.734 3.704 3.776 . 0 0 "[ . 1 . 2]" 1
18 1 34 LEU H 1 34 LEU MD2 . . 4.530 3.229 3.097 3.367 . 0 0 "[ . 1 . 2]" 1
19 1 34 LEU H 1 34 LEU MD1 . . 4.670 3.897 3.832 4.011 . 0 0 "[ . 1 . 2]" 1
20 1 34 LEU H 1 35 CYS H . . 5.020 4.337 4.204 4.401 . 0 0 "[ . 1 . 2]" 1
21 1 29 TYR QD 1 34 LEU H . . 4.210 3.746 3.545 4.143 . 0 0 "[ . 1 . 2]" 1
22 1 29 TYR QE 1 34 LEU H . . 5.500 5.508 5.491 5.521 0.021 2 0 "[ . 1 . 2]" 1
23 1 32 GLN HA 1 33 CYS H . . 3.420 2.281 2.198 2.425 . 0 0 "[ . 1 . 2]" 1
24 1 33 CYS H 1 33 CYS HB3 . . 3.410 2.376 2.358 2.416 . 0 0 "[ . 1 . 2]" 1
25 1 33 CYS H 1 33 CYS HB2 . . 3.760 2.884 2.770 3.043 . 0 0 "[ . 1 . 2]" 1
26 1 32 GLN QG 1 33 CYS H . . 4.440 3.987 3.805 4.459 0.019 8 0 "[ . 1 . 2]" 1
27 1 32 GLN HB3 1 33 CYS H . . 3.770 2.754 2.380 3.028 . 0 0 "[ . 1 . 2]" 1
28 1 32 GLN HB2 1 33 CYS H . . 4.280 3.846 3.576 4.080 . 0 0 "[ . 1 . 2]" 1
29 1 3 MET H 1 33 CYS H . . 4.590 3.682 3.478 3.806 . 0 0 "[ . 1 . 2]" 1
30 1 29 TYR H 1 34 LEU HG . . 4.900 2.982 2.803 3.108 . 0 0 "[ . 1 . 2]" 1
31 1 28 CYS H 1 29 TYR H . . 4.650 4.231 4.205 4.247 . 0 0 "[ . 1 . 2]" 1
32 1 29 TYR H 1 29 TYR QD . . 3.780 3.580 3.476 3.692 . 0 0 "[ . 1 . 2]" 1
33 1 28 CYS HA 1 29 TYR H . . 2.840 2.152 2.151 2.154 . 0 0 "[ . 1 . 2]" 1
34 1 35 CYS HB2 1 36 ARG H . . 4.400 3.932 3.687 4.362 . 0 0 "[ . 1 . 2]" 1
35 1 36 ARG H 1 36 ARG QD . . 4.530 4.107 3.709 4.523 . 0 0 "[ . 1 . 2]" 1
36 1 35 CYS HB3 1 36 ARG H . . 4.400 3.081 2.738 3.776 . 0 0 "[ . 1 . 2]" 1
37 1 36 ARG H 1 36 ARG HB3 . . 3.730 2.958 2.447 3.612 . 0 0 "[ . 1 . 2]" 1
38 1 36 ARG H 1 36 ARG HG3 . . 3.610 2.761 2.159 3.605 . 0 0 "[ . 1 . 2]" 1
39 1 35 CYS HA 1 36 ARG H . . 2.990 2.230 2.139 2.293 . 0 0 "[ . 1 . 2]" 1
40 1 26 GLY HA2 1 36 ARG H . . 4.230 1.951 1.945 1.975 . 0 0 "[ . 1 . 2]" 1
41 1 6 PHE HB3 1 9 ASP H . . 3.780 2.479 2.393 2.586 . 0 0 "[ . 1 . 2]" 1
42 1 8 THR MG 1 9 ASP H . . 5.170 2.341 2.119 4.066 . 0 0 "[ . 1 . 2]" 1
43 1 27 LYS HA 1 28 CYS H . . 2.760 2.315 2.288 2.352 . 0 0 "[ . 1 . 2]" 1
44 1 28 CYS H 1 28 CYS HB3 . . 3.130 2.611 2.569 2.639 . 0 0 "[ . 1 . 2]" 1
45 1 27 LYS QB 1 28 CYS H . . 3.720 3.022 2.543 3.263 . 0 0 "[ . 1 . 2]" 1
46 1 27 LYS HG2 1 28 CYS H . . 4.520 3.164 2.668 3.902 . 0 0 "[ . 1 . 2]" 1
47 1 27 LYS HG3 1 28 CYS H . . 4.520 3.416 2.631 4.529 0.009 4 0 "[ . 1 . 2]" 1
48 1 13 ALA MB 1 28 CYS H . . 5.210 4.667 4.425 4.892 . 0 0 "[ . 1 . 2]" 1
49 1 2 CYS H 1 2 CYS HB2 . . 3.970 2.477 2.347 2.562 . 0 0 "[ . 1 . 2]" 1
50 1 2 CYS H 1 2 CYS HB3 . . 4.100 2.640 2.600 2.726 . 0 0 "[ . 1 . 2]" 1
51 1 1 MET QB 1 2 CYS H . . 4.040 3.187 2.801 3.852 . 0 0 "[ . 1 . 2]" 1
52 1 2 CYS H 1 3 MET H . . 4.230 2.502 2.356 2.784 . 0 0 "[ . 1 . 2]" 1
53 1 26 GLY HA3 1 27 LYS H . . 3.460 2.578 2.489 2.691 . 0 0 "[ . 1 . 2]" 1
54 1 27 LYS H 1 27 LYS QB . . 3.320 2.771 2.664 2.816 . 0 0 "[ . 1 . 2]" 1
55 1 27 LYS H 1 35 CYS HA . . 4.360 2.406 2.147 2.541 . 0 0 "[ . 1 . 2]" 1
56 1 26 GLY HA2 1 27 LYS H . . 3.000 2.547 2.440 2.638 . 0 0 "[ . 1 . 2]" 1
57 1 27 LYS H 1 34 LEU H . . 4.310 4.171 4.036 4.264 . 0 0 "[ . 1 . 2]" 1
58 1 29 TYR HA 1 30 GLY H . . 2.880 2.156 2.143 2.169 . 0 0 "[ . 1 . 2]" 1
59 1 29 TYR HB3 1 30 GLY H . . 4.160 3.701 3.579 3.776 . 0 0 "[ . 1 . 2]" 1
60 1 22 GLY H 1 25 ARG QD . . 4.570 2.925 2.564 3.233 . 0 0 "[ . 1 . 2]" 1
61 1 17 ASP HB3 1 22 GLY H . . 4.910 4.904 4.819 4.920 0.010 10 0 "[ . 1 . 2]" 1
62 1 22 GLY H 1 25 ARG HB3 . . 4.420 3.440 3.300 3.615 . 0 0 "[ . 1 . 2]" 1
63 1 22 GLY H 1 25 ARG HB2 . . 3.730 1.955 1.944 2.074 . 0 0 "[ . 1 . 2]" 1
64 1 22 GLY H 1 25 ARG HG3 . . 4.290 2.429 2.359 2.591 . 0 0 "[ . 1 . 2]" 1
65 1 21 GLY H 1 22 GLY H . . 3.290 2.998 2.843 3.083 . 0 0 "[ . 1 . 2]" 1
66 1 15 LYS H 1 15 LYS HE2 . . 4.560 2.731 2.106 3.009 . 0 0 "[ . 1 . 2]" 1
67 1 15 LYS H 1 15 LYS HG3 . . 4.010 2.302 2.107 2.605 . 0 0 "[ . 1 . 2]" 1
68 1 12 MET ME 1 15 LYS H . . 4.440 3.731 3.474 4.064 . 0 0 "[ . 1 . 2]" 1
69 1 15 LYS H 1 15 LYS HB2 . . 2.950 2.453 2.345 2.526 . 0 0 "[ . 1 . 2]" 1
70 1 15 LYS H 1 15 LYS QD . . 4.490 3.955 3.864 4.048 . 0 0 "[ . 1 . 2]" 1
71 1 14 ARG H 1 15 LYS H . . 3.450 2.901 2.855 2.939 . 0 0 "[ . 1 . 2]" 1
72 1 6 PHE H 1 6 PHE HB3 . . 4.100 3.837 3.822 3.849 . 0 0 "[ . 1 . 2]" 1
73 1 6 PHE H 1 12 MET HG2 . . 3.340 2.037 1.954 2.126 . 0 0 "[ . 1 . 2]" 1
74 1 6 PHE H 1 12 MET HG3 . . 4.050 2.988 2.725 3.175 . 0 0 "[ . 1 . 2]" 1
75 1 5 CYS HA 1 6 PHE H . . 3.070 2.469 2.455 2.491 . 0 0 "[ . 1 . 2]" 1
76 1 17 ASP HA 1 20 CYS H . . 3.970 3.560 3.486 3.602 . 0 0 "[ . 1 . 2]" 1
77 1 19 CYS HB3 1 20 CYS H . . 3.260 2.772 2.707 2.788 . 0 0 "[ . 1 . 2]" 1
78 1 20 CYS H 1 26 GLY HA3 . . 5.150 4.608 4.549 4.846 . 0 0 "[ . 1 . 2]" 1
79 1 19 CYS HB2 1 20 CYS H . . 4.020 3.698 3.679 3.749 . 0 0 "[ . 1 . 2]" 1
80 1 20 CYS H 1 20 CYS HB2 . . 3.780 2.422 2.387 2.439 . 0 0 "[ . 1 . 2]" 1
81 1 17 ASP HB2 1 20 CYS H . . 5.500 5.515 5.487 5.520 0.020 16 0 "[ . 1 . 2]" 1
82 1 20 CYS H 1 20 CYS HB3 . . 3.780 3.589 3.583 3.592 . 0 0 "[ . 1 . 2]" 1
83 1 19 CYS H 1 20 CYS H . . 3.440 2.759 2.754 2.777 . 0 0 "[ . 1 . 2]" 1
84 1 18 ASP HA 1 21 GLY H . . 4.390 3.293 3.239 3.344 . 0 0 "[ . 1 . 2]" 1
85 1 20 CYS HB3 1 21 GLY H . . 5.110 3.875 3.849 3.884 . 0 0 "[ . 1 . 2]" 1
86 1 13 ALA HA 1 17 ASP H . . 4.660 4.225 4.073 4.323 . 0 0 "[ . 1 . 2]" 1
87 1 17 ASP H 1 17 ASP HB2 . . 2.770 2.631 2.588 2.691 . 0 0 "[ . 1 . 2]" 1
88 1 17 ASP H 1 17 ASP HB3 . . 3.600 3.606 3.595 3.617 0.017 5 0 "[ . 1 . 2]" 1
89 1 13 ALA MB 1 17 ASP H . . 4.630 4.559 4.394 4.634 0.004 5 0 "[ . 1 . 2]" 1
90 1 15 LYS HB2 1 17 ASP H . . 5.500 5.083 4.969 5.266 . 0 0 "[ . 1 . 2]" 1
91 1 17 ASP H 1 18 ASP H . . 3.440 2.492 2.434 2.571 . 0 0 "[ . 1 . 2]" 1
92 1 16 CYS H 1 17 ASP H . . 3.410 2.833 2.796 2.891 . 0 0 "[ . 1 . 2]" 1
93 1 7 THR H 1 8 THR H . . 4.630 2.554 2.342 2.695 . 0 0 "[ . 1 . 2]" 1
94 1 23 LYS HG3 1 24 GLY H . . 4.680 3.351 2.929 4.451 . 0 0 "[ . 1 . 2]" 1
95 1 34 LEU HB2 1 35 CYS H . . 4.430 4.133 4.069 4.217 . 0 0 "[ . 1 . 2]" 1
96 1 1 MET HA 1 35 CYS H . . 5.020 4.787 4.585 5.004 . 0 0 "[ . 1 . 2]" 1
97 1 27 LYS QB 1 35 CYS H . . 5.500 5.493 5.445 5.518 0.018 14 0 "[ . 1 . 2]" 1
98 1 34 LEU HB3 1 35 CYS H . . 3.730 3.471 3.357 3.639 . 0 0 "[ . 1 . 2]" 1
99 1 34 LEU MD2 1 35 CYS H . . 4.140 3.923 3.798 3.975 . 0 0 "[ . 1 . 2]" 1
100 1 34 LEU HA 1 35 CYS H . . 2.800 2.140 2.138 2.146 . 0 0 "[ . 1 . 2]" 1
101 1 16 CYS H 1 16 CYS HB3 . . 3.670 2.384 2.368 2.410 . 0 0 "[ . 1 . 2]" 1
102 1 12 MET ME 1 16 CYS H . . 5.500 3.051 2.738 3.431 . 0 0 "[ . 1 . 2]" 1
103 1 15 LYS HB2 1 16 CYS H . . 4.130 2.627 2.585 2.666 . 0 0 "[ . 1 . 2]" 1
104 1 13 ALA HA 1 16 CYS H . . 4.650 3.325 3.186 3.587 . 0 0 "[ . 1 . 2]" 1
105 1 14 ARG H 1 14 ARG QG . . 4.130 3.858 3.392 4.046 . 0 0 "[ . 1 . 2]" 1
106 1 14 ARG H 1 14 ARG QB . . 3.030 2.139 2.048 2.248 . 0 0 "[ . 1 . 2]" 1
107 1 13 ALA MB 1 14 ARG H . . 3.580 2.731 2.658 2.800 . 0 0 "[ . 1 . 2]" 1
108 1 22 GLY HA2 1 23 LYS H . . 3.290 2.511 2.468 2.775 . 0 0 "[ . 1 . 2]" 1
109 1 22 GLY HA3 1 23 LYS H . . 3.290 2.618 2.370 2.662 . 0 0 "[ . 1 . 2]" 1
110 1 23 LYS H 1 23 LYS HB3 . . 2.960 2.657 2.466 2.884 . 0 0 "[ . 1 . 2]" 1
111 1 23 LYS H 1 23 LYS HG2 . . 4.790 4.547 4.426 4.630 . 0 0 "[ . 1 . 2]" 1
112 1 16 CYS HA 1 19 CYS H . . 4.380 3.872 3.837 3.913 . 0 0 "[ . 1 . 2]" 1
113 1 19 CYS H 1 19 CYS HB2 . . 3.190 2.211 2.197 2.253 . 0 0 "[ . 1 . 2]" 1
114 1 18 ASP HB2 1 19 CYS H . . 3.820 3.605 3.446 3.764 . 0 0 "[ . 1 . 2]" 1
115 1 18 ASP H 1 19 CYS H . . 3.680 2.752 2.718 2.816 . 0 0 "[ . 1 . 2]" 1
116 1 12 MET H 1 12 MET HB2 . . 3.400 2.558 2.529 2.569 . 0 0 "[ . 1 . 2]" 1
117 1 12 MET H 1 12 MET HB3 . . 3.560 2.493 2.484 2.525 . 0 0 "[ . 1 . 2]" 1
118 1 11 GLN H 1 12 MET H . . 3.490 2.397 2.394 2.404 . 0 0 "[ . 1 . 2]" 1
119 1 12 MET H 1 13 ALA H . . 4.070 2.661 2.619 2.696 . 0 0 "[ . 1 . 2]" 1
120 1 7 THR HB 1 8 THR H . . 4.640 3.859 3.740 3.970 . 0 0 "[ . 1 . 2]" 1
121 1 6 PHE HB3 1 8 THR H . . 4.390 3.123 2.990 3.175 . 0 0 "[ . 1 . 2]" 1
122 1 24 GLY QA 1 26 GLY H . . 5.230 5.119 5.077 5.142 . 0 0 "[ . 1 . 2]" 1
123 1 20 CYS HB3 1 26 GLY H . . 5.500 4.545 4.505 4.607 . 0 0 "[ . 1 . 2]" 1
124 1 25 ARG HB3 1 26 GLY H . . 4.800 3.497 3.432 3.510 . 0 0 "[ . 1 . 2]" 1
125 1 25 ARG HB2 1 26 GLY H . . 4.330 4.146 4.136 4.168 . 0 0 "[ . 1 . 2]" 1
126 1 25 ARG HG2 1 26 GLY H . . 5.210 4.728 4.654 4.739 . 0 0 "[ . 1 . 2]" 1
127 1 23 LYS HA 1 25 ARG H . . 3.750 3.584 3.542 3.611 . 0 0 "[ . 1 . 2]" 1
128 1 25 ARG H 1 25 ARG HB2 . . 3.410 2.693 2.619 2.706 . 0 0 "[ . 1 . 2]" 1
129 1 25 ARG H 1 25 ARG HG3 . . 3.460 2.490 2.409 2.572 . 0 0 "[ . 1 . 2]" 1
130 1 24 GLY H 1 25 ARG H . . 3.870 2.606 2.601 2.680 . 0 0 "[ . 1 . 2]" 1
131 1 25 ARG H 1 26 GLY H . . 4.630 4.425 4.414 4.469 . 0 0 "[ . 1 . 2]" 1
132 1 12 MET HB2 1 13 ALA H . . 4.540 3.904 3.865 3.964 . 0 0 "[ . 1 . 2]" 1
133 1 13 ALA H 1 13 ALA MB . . 3.030 2.147 2.035 2.234 . 0 0 "[ . 1 . 2]" 1
134 1 13 ALA H 1 14 ARG H . . 3.660 2.784 2.756 2.807 . 0 0 "[ . 1 . 2]" 1
135 1 17 ASP HB3 1 18 ASP H . . 3.900 3.886 3.844 3.909 0.009 19 0 "[ . 1 . 2]" 1
136 1 18 ASP H 1 23 LYS HA . . 4.730 4.736 4.733 4.740 0.010 9 0 "[ . 1 . 2]" 1
137 1 15 LYS H 1 18 ASP H . . 5.000 4.764 4.721 4.800 . 0 0 "[ . 1 . 2]" 1
138 1 18 ASP HB3 1 19 CYS H . . 3.880 2.382 2.335 2.428 . 0 0 "[ . 1 . 2]" 1
139 1 23 LYS H 1 23 LYS HB2 . . 2.960 2.406 2.216 2.578 . 0 0 "[ . 1 . 2]" 1
140 1 17 ASP HB3 1 25 ARG H . . 4.740 2.920 2.854 2.969 . 0 0 "[ . 1 . 2]" 1
141 1 32 GLN H 1 32 GLN QG . . 3.490 2.734 2.511 2.880 . 0 0 "[ . 1 . 2]" 1
142 1 11 GLN H 1 12 MET HA . . 5.410 4.922 4.913 4.932 . 0 0 "[ . 1 . 2]" 1
143 1 11 GLN H 1 11 GLN HB3 . . 4.190 2.724 2.624 2.791 . 0 0 "[ . 1 . 2]" 1
144 1 11 GLN H 1 11 GLN HG3 . . 4.410 2.999 2.532 3.740 . 0 0 "[ . 1 . 2]" 1
145 1 6 PHE HB2 1 9 ASP H . . 4.740 3.158 3.111 3.221 . 0 0 "[ . 1 . 2]" 1
146 1 6 PHE QD 1 8 THR H . . 4.580 4.195 4.024 4.315 . 0 0 "[ . 1 . 2]" 1
147 1 6 PHE H 1 6 PHE QD . . 4.440 3.170 3.137 3.218 . 0 0 "[ . 1 . 2]" 1
148 1 6 PHE H 1 6 PHE HB2 . . 3.350 2.770 2.758 2.782 . 0 0 "[ . 1 . 2]" 1
149 1 5 CYS HB2 1 6 PHE H . . 4.050 3.925 3.898 3.943 . 0 0 "[ . 1 . 2]" 1
150 1 5 CYS H 1 5 CYS HB3 . . 3.770 2.957 2.917 2.998 . 0 0 "[ . 1 . 2]" 1
151 1 5 CYS H 1 32 GLN HB3 . . 4.690 4.515 4.348 4.693 0.003 18 0 "[ . 1 . 2]" 1
152 1 5 CYS H 1 31 PRO HA . . 4.160 4.160 3.936 4.178 0.018 11 0 "[ . 1 . 2]" 1
153 1 5 CYS H 1 33 CYS HB2 . . 4.370 3.971 3.891 4.035 . 0 0 "[ . 1 . 2]" 1
154 1 1 MET ME 1 5 CYS H . . 5.390 4.858 3.833 5.391 0.001 7 0 "[ . 1 . 2]" 1
155 1 26 GLY HA3 1 36 ARG H . . 3.860 3.628 3.403 3.689 . 0 0 "[ . 1 . 2]" 1
156 1 36 ARG H 1 36 ARG HB2 . . 3.730 3.189 2.206 3.683 . 0 0 "[ . 1 . 2]" 1
157 1 36 ARG H 1 36 ARG HG2 . . 3.610 2.646 2.061 3.585 . 0 0 "[ . 1 . 2]" 1
158 1 28 CYS HA 1 34 LEU H . . 3.890 2.978 2.752 3.096 . 0 0 "[ . 1 . 2]" 1
159 1 29 TYR HB2 1 34 LEU H . . 4.310 3.641 3.465 3.938 . 0 0 "[ . 1 . 2]" 1
160 1 5 CYS HB2 1 34 LEU H . . 5.070 4.693 4.611 4.803 . 0 0 "[ . 1 . 2]" 1
161 1 27 LYS QB 1 34 LEU H . . 4.220 4.241 4.222 4.283 0.063 15 0 "[ . 1 . 2]" 1
162 1 34 LEU H 1 34 LEU HB2 . . 3.360 2.722 2.671 2.811 . 0 0 "[ . 1 . 2]" 1
163 1 1 MET QB 1 3 MET H . . 4.770 3.160 2.928 4.278 . 0 0 "[ . 1 . 2]" 1
164 1 2 CYS HB2 1 3 MET H . . 4.350 3.853 3.803 3.868 . 0 0 "[ . 1 . 2]" 1
165 1 29 TYR HB2 1 30 GLY H . . 4.710 4.442 4.371 4.483 . 0 0 "[ . 1 . 2]" 1
166 1 29 TYR H 1 29 TYR HB2 . . 3.310 2.616 2.551 2.693 . 0 0 "[ . 1 . 2]" 1
167 1 29 TYR H 1 30 GLY H . . 4.430 4.086 4.036 4.178 . 0 0 "[ . 1 . 2]" 1
168 1 28 CYS H 1 28 CYS HB2 . . 3.130 2.833 2.778 2.908 . 0 0 "[ . 1 . 2]" 1
169 1 25 ARG HG3 1 26 GLY H . . 5.500 5.526 5.514 5.533 0.033 20 0 "[ . 1 . 2]" 1
170 1 20 CYS HB2 1 26 GLY H . . 5.500 4.571 4.525 4.731 . 0 0 "[ . 1 . 2]" 1
171 1 26 GLY H 1 36 ARG QD . . 5.500 3.724 2.887 5.201 . 0 0 "[ . 1 . 2]" 1
172 1 25 ARG HA 1 26 GLY H . . 3.350 2.144 2.143 2.146 . 0 0 "[ . 1 . 2]" 1
173 1 25 ARG H 1 25 ARG HG2 . . 3.570 2.764 2.704 2.792 . 0 0 "[ . 1 . 2]" 1
174 1 23 LYS HG2 1 24 GLY H . . 4.680 3.705 2.767 4.685 0.005 5 0 "[ . 1 . 2]" 1
175 1 23 LYS H 1 23 LYS HG3 . . 4.790 4.395 4.187 4.603 . 0 0 "[ . 1 . 2]" 1
176 1 18 ASP HA 1 22 GLY H . . 4.200 3.942 3.715 4.155 . 0 0 "[ . 1 . 2]" 1
177 1 15 LYS HA 1 19 CYS H . . 4.080 3.844 3.758 3.949 . 0 0 "[ . 1 . 2]" 1
178 1 19 CYS H 1 19 CYS HB3 . . 3.270 2.901 2.843 2.922 . 0 0 "[ . 1 . 2]" 1
179 1 15 LYS HB3 1 19 CYS H . . 5.500 4.397 4.356 4.605 . 0 0 "[ . 1 . 2]" 1
180 1 19 CYS H 1 20 CYS HA . . 5.490 5.353 5.348 5.368 . 0 0 "[ . 1 . 2]" 1
181 1 15 LYS HA 1 18 ASP H . . 4.410 3.124 3.059 3.257 . 0 0 "[ . 1 . 2]" 1
182 1 18 ASP H 1 18 ASP HB2 . . 3.280 2.341 2.213 2.518 . 0 0 "[ . 1 . 2]" 1
183 1 17 ASP HB2 1 18 ASP H . . 3.710 2.707 2.666 2.741 . 0 0 "[ . 1 . 2]" 1
184 1 18 ASP H 1 18 ASP HB3 . . 3.930 2.745 2.546 2.909 . 0 0 "[ . 1 . 2]" 1
185 1 14 ARG QG 1 18 ASP H . . 5.500 5.109 4.676 5.502 0.002 18 0 "[ . 1 . 2]" 1
186 1 15 LYS HB3 1 18 ASP H . . 5.500 4.956 4.879 5.070 . 0 0 "[ . 1 . 2]" 1
187 1 14 ARG QB 1 17 ASP H . . 5.500 5.134 5.019 5.272 . 0 0 "[ . 1 . 2]" 1
188 1 16 CYS HB3 1 17 ASP H . . 2.890 2.706 2.537 2.823 . 0 0 "[ . 1 . 2]" 1
189 1 15 LYS HA 1 17 ASP H . . 4.830 4.166 4.008 4.473 . 0 0 "[ . 1 . 2]" 1
190 1 12 MET HG3 1 16 CYS H . . 4.870 3.922 3.788 3.985 . 0 0 "[ . 1 . 2]" 1
191 1 15 LYS HE2 1 16 CYS H . . 4.620 4.598 4.086 4.629 0.009 5 0 "[ . 1 . 2]" 1
192 1 15 LYS H 1 16 CYS H . . 3.940 2.624 2.508 2.789 . 0 0 "[ . 1 . 2]" 1
193 1 12 MET HA 1 15 LYS H . . 4.070 3.583 3.545 3.614 . 0 0 "[ . 1 . 2]" 1
194 1 15 LYS H 1 15 LYS HE3 . . 4.570 3.729 3.534 4.227 . 0 0 "[ . 1 . 2]" 1
195 1 15 LYS H 1 16 CYS HB3 . . 4.840 4.615 4.484 4.764 . 0 0 "[ . 1 . 2]" 1
196 1 14 ARG QG 1 15 LYS H . . 4.240 3.946 3.400 4.244 0.004 5 0 "[ . 1 . 2]" 1
197 1 14 ARG QB 1 15 LYS H . . 2.950 2.335 2.140 2.491 . 0 0 "[ . 1 . 2]" 1
198 1 12 MET HB3 1 13 ALA H . . 3.510 2.616 2.578 2.735 . 0 0 "[ . 1 . 2]" 1
199 1 27 LYS HD3 1 29 TYR QE . . 3.630 2.861 1.995 3.487 . 0 0 "[ . 1 . 2]" 1
200 1 29 TYR HA 1 29 TYR QD . . 4.000 2.340 2.066 2.518 . 0 0 "[ . 1 . 2]" 1
201 1 29 TYR QD 1 34 LEU HB2 . . 3.550 2.028 1.996 2.087 . 0 0 "[ . 1 . 2]" 1
202 1 29 TYR QD 1 34 LEU MD1 . . 3.670 2.414 2.110 2.595 . 0 0 "[ . 1 . 2]" 1
203 1 29 TYR QD 1 34 LEU HB3 . . 3.710 3.574 3.351 3.645 . 0 0 "[ . 1 . 2]" 1
204 1 29 TYR QE 1 34 LEU HB2 . . 3.880 3.864 3.700 3.910 0.030 13 0 "[ . 1 . 2]" 1
205 1 29 TYR QD 1 34 LEU MD2 . . 4.500 4.446 4.362 4.491 . 0 0 "[ . 1 . 2]" 1
206 1 29 TYR QD 1 34 LEU HA . . 5.030 4.952 4.892 5.038 0.008 11 0 "[ . 1 . 2]" 1
207 1 28 CYS HA 1 29 TYR QD . . 4.750 4.657 4.513 4.754 0.004 10 0 "[ . 1 . 2]" 1
208 1 29 TYR QD 1 34 LEU HG . . 3.560 3.355 3.238 3.428 . 0 0 "[ . 1 . 2]" 1
209 1 27 LYS HD2 1 29 TYR QE . . 3.630 2.755 2.303 3.636 0.006 13 0 "[ . 1 . 2]" 1
210 1 27 LYS QB 1 29 TYR QD . . 3.630 2.908 2.619 3.383 . 0 0 "[ . 1 . 2]" 1
211 1 27 LYS QB 1 29 TYR QE . . 3.230 2.265 2.121 2.627 . 0 0 "[ . 1 . 2]" 1
212 1 15 LYS HA 1 18 ASP HB3 . . 4.290 2.697 2.449 2.956 . 0 0 "[ . 1 . 2]" 1
213 1 20 CYS HB3 1 25 ARG HB3 . . 4.170 4.033 3.871 4.107 . 0 0 "[ . 1 . 2]" 1
214 1 20 CYS HB3 1 25 ARG HB2 . . 3.950 3.927 3.771 3.958 0.008 11 0 "[ . 1 . 2]" 1
215 1 17 ASP HA 1 20 CYS HB3 . . 4.550 4.461 4.338 4.551 0.001 6 0 "[ . 1 . 2]" 1
216 1 20 CYS HB3 1 35 CYS HA . . 4.950 3.756 3.700 3.853 . 0 0 "[ . 1 . 2]" 1
217 1 5 CYS HB2 1 12 MET HG3 . . 5.090 4.828 4.732 4.938 . 0 0 "[ . 1 . 2]" 1
218 1 5 CYS HB2 1 12 MET ME . . 5.390 4.445 4.005 4.664 . 0 0 "[ . 1 . 2]" 1
219 1 5 CYS HB2 1 6 PHE HA . . 5.500 5.542 5.522 5.561 0.061 20 0 "[ . 1 . 2]" 1
220 1 5 CYS HB2 1 31 PRO HA . . 5.500 5.234 5.067 5.339 . 0 0 "[ . 1 . 2]" 1
221 1 5 CYS HB2 1 33 CYS H . . 5.020 2.925 2.673 3.144 . 0 0 "[ . 1 . 2]" 1
222 1 29 TYR HB2 1 34 LEU MD1 . . 3.860 2.080 1.975 2.166 . 0 0 "[ . 1 . 2]" 1
223 1 3 MET H 1 33 CYS HB2 . . 4.370 4.373 4.316 4.385 0.015 16 0 "[ . 1 . 2]" 1
224 1 28 CYS HA 1 29 TYR HB2 . . 4.910 4.577 4.528 4.679 . 0 0 "[ . 1 . 2]" 1
225 1 6 PHE HB3 1 8 THR MG . . 4.860 2.457 2.227 4.514 . 0 0 "[ . 1 . 2]" 1
226 1 29 TYR QE 1 34 LEU HB3 . . 5.230 5.136 4.764 5.239 0.009 8 0 "[ . 1 . 2]" 1
227 1 32 GLN HA 1 32 GLN QG . . 3.560 2.497 2.399 2.924 . 0 0 "[ . 1 . 2]" 1
228 1 6 PHE HA 1 7 THR HA . . 4.660 4.377 4.345 4.415 . 0 0 "[ . 1 . 2]" 1
229 1 29 TYR H 1 29 TYR HB3 . . 3.890 3.762 3.724 3.809 . 0 0 "[ . 1 . 2]" 1
230 1 32 GLN HB3 1 34 LEU MD2 . . 4.480 3.140 2.854 3.298 . 0 0 "[ . 1 . 2]" 1
231 1 5 CYS HB3 1 28 CYS HB2 . . 5.260 4.733 4.644 4.790 . 0 0 "[ . 1 . 2]" 1
232 1 28 CYS HB2 1 29 TYR H . . 4.790 4.459 4.433 4.471 . 0 0 "[ . 1 . 2]" 1
233 1 15 LYS HE2 1 15 LYS HG3 . . 3.890 2.119 2.073 2.384 . 0 0 "[ . 1 . 2]" 1
234 1 9 ASP HA 1 12 MET HB3 . . 5.180 4.726 4.667 4.892 . 0 0 "[ . 1 . 2]" 1
235 1 11 GLN H 1 12 MET HB3 . . 5.100 4.693 4.680 4.736 . 0 0 "[ . 1 . 2]" 1
236 1 4 PRO HG2 1 6 PHE QE . . 4.800 3.306 3.294 3.317 . 0 0 "[ . 1 . 2]" 1
237 1 13 ALA MB 1 16 CYS HB2 . . 5.040 4.614 4.503 4.882 . 0 0 "[ . 1 . 2]" 1
238 1 12 MET ME 1 16 CYS HB2 . . 4.940 3.254 2.831 3.514 . 0 0 "[ . 1 . 2]" 1
239 1 13 ALA HA 1 16 CYS HB2 . . 4.530 3.146 3.036 3.423 . 0 0 "[ . 1 . 2]" 1
240 1 16 CYS HB2 1 17 ASP H . . 4.570 4.021 3.918 4.092 . 0 0 "[ . 1 . 2]" 1
241 1 16 CYS H 1 16 CYS HB2 . . 3.820 2.689 2.659 2.708 . 0 0 "[ . 1 . 2]" 1
242 1 17 ASP HA 1 26 GLY HA3 . . 3.810 2.719 2.544 3.197 . 0 0 "[ . 1 . 2]" 1
243 1 12 MET ME 1 16 CYS HA . . 4.990 3.715 3.338 3.901 . 0 0 "[ . 1 . 2]" 1
244 1 17 ASP HB2 1 23 LYS HA . . 4.540 3.060 2.784 3.271 . 0 0 "[ . 1 . 2]" 1
245 1 17 ASP HB3 1 23 LYS HA . . 3.890 3.366 2.970 3.671 . 0 0 "[ . 1 . 2]" 1
246 1 23 LYS HA 1 23 LYS HG2 . . 3.810 3.243 2.502 3.809 . 0 0 "[ . 1 . 2]" 1
247 1 23 LYS HA 1 24 GLY H . . 3.110 2.145 2.144 2.147 . 0 0 "[ . 1 . 2]" 1
248 1 3 MET HB2 1 19 CYS HB2 . . 4.670 4.468 4.427 4.516 . 0 0 "[ . 1 . 2]" 1
249 1 19 CYS HB2 1 20 CYS HA . . 5.500 5.515 5.504 5.541 0.041 20 0 "[ . 1 . 2]" 1
250 1 17 ASP HB3 1 25 ARG HB2 . . 4.730 4.288 4.141 4.368 . 0 0 "[ . 1 . 2]" 1
251 1 22 GLY HA2 1 25 ARG HG3 . . 5.090 4.171 3.965 4.335 . 0 0 "[ . 1 . 2]" 1
252 1 12 MET HA 1 15 LYS HB2 . . 3.940 3.634 3.258 3.719 . 0 0 "[ . 1 . 2]" 1
253 1 5 CYS HB3 1 6 PHE HA . . 4.820 4.099 4.076 4.125 . 0 0 "[ . 1 . 2]" 1
254 1 5 CYS HB3 1 31 PRO HA . . 5.100 4.027 3.846 4.129 . 0 0 "[ . 1 . 2]" 1
255 1 13 ALA HA 1 16 CYS HB3 . . 4.070 2.235 2.131 2.475 . 0 0 "[ . 1 . 2]" 1
256 1 25 ARG HB3 1 25 ARG QD . . 3.740 2.130 1.999 2.217 . 0 0 "[ . 1 . 2]" 1
257 1 23 LYS HB3 1 23 LYS QE . . 4.160 3.222 2.148 4.109 . 0 0 "[ . 1 . 2]" 1
258 1 24 GLY QA 1 25 ARG HG3 . . 4.630 4.382 4.353 4.551 . 0 0 "[ . 1 . 2]" 1
259 1 5 CYS HB2 1 32 GLN HA . . 4.450 3.439 3.366 3.489 . 0 0 "[ . 1 . 2]" 1
260 1 3 MET HG2 1 33 CYS HB3 . . 3.760 2.812 2.707 2.896 . 0 0 "[ . 1 . 2]" 1
261 1 3 MET H 1 33 CYS HB3 . . 3.740 2.749 2.697 2.782 . 0 0 "[ . 1 . 2]" 1
262 1 15 LYS HA 1 18 ASP HB2 . . 3.700 2.789 2.583 3.105 . 0 0 "[ . 1 . 2]" 1
263 1 15 LYS HA 1 15 LYS HG2 . . 3.570 2.767 2.647 2.874 . 0 0 "[ . 1 . 2]" 1
264 1 15 LYS HA 1 15 LYS HG3 . . 3.570 2.787 2.474 2.963 . 0 0 "[ . 1 . 2]" 1
265 1 5 CYS HA 1 12 MET HG3 . . 4.340 2.700 2.605 2.801 . 0 0 "[ . 1 . 2]" 1
266 1 32 GLN QG 1 34 LEU MD2 . . 4.490 4.407 3.905 4.493 0.003 13 0 "[ . 1 . 2]" 1
267 1 1 MET QB 1 34 LEU MD2 . . 3.300 3.146 2.834 3.302 0.002 18 0 "[ . 1 . 2]" 1
268 1 34 LEU HB3 1 34 LEU MD2 . . 3.560 2.393 2.311 2.434 . 0 0 "[ . 1 . 2]" 1
269 1 34 LEU HA 1 34 LEU MD2 . . 3.160 2.142 2.041 2.284 . 0 0 "[ . 1 . 2]" 1
270 1 25 ARG HA 1 25 ARG HG3 . . 4.060 3.649 3.620 3.661 . 0 0 "[ . 1 . 2]" 1
271 1 30 GLY HA2 1 31 PRO HD2 . . 3.780 3.129 3.093 3.160 . 0 0 "[ . 1 . 2]" 1
272 1 27 LYS HA 1 27 LYS HD3 . . 4.810 4.295 2.498 4.605 . 0 0 "[ . 1 . 2]" 1
273 1 20 CYS HB3 1 26 GLY HA2 . . 4.790 3.502 3.425 3.668 . 0 0 "[ . 1 . 2]" 1
274 1 25 ARG HA 1 26 GLY HA2 . . 5.060 4.388 4.386 4.395 . 0 0 "[ . 1 . 2]" 1
275 1 26 GLY HA2 1 36 ARG HA . . 5.200 4.598 4.428 4.807 . 0 0 "[ . 1 . 2]" 1
276 1 26 GLY HA2 1 36 ARG QD . . 5.500 4.691 4.107 5.477 . 0 0 "[ . 1 . 2]" 1
277 1 26 GLY HA2 1 35 CYS HA . . 3.360 2.033 1.995 2.093 . 0 0 "[ . 1 . 2]" 1
278 1 17 ASP HA 1 20 CYS HB2 . . 4.550 2.901 2.798 2.962 . 0 0 "[ . 1 . 2]" 1
279 1 20 CYS HB2 1 35 CYS HA . . 4.950 4.460 4.418 4.513 . 0 0 "[ . 1 . 2]" 1
280 1 20 CYS HB2 1 26 GLY HA2 . . 4.790 3.863 3.758 4.173 . 0 0 "[ . 1 . 2]" 1
281 1 5 CYS HB3 1 28 CYS HB3 . . 5.260 5.108 5.057 5.142 . 0 0 "[ . 1 . 2]" 1
282 1 27 LYS HA 1 28 CYS HB3 . . 4.880 4.729 4.672 4.768 . 0 0 "[ . 1 . 2]" 1
283 1 28 CYS HB3 1 29 TYR H . . 4.790 4.337 4.318 4.371 . 0 0 "[ . 1 . 2]" 1
284 1 25 ARG HB2 1 25 ARG QD . . 3.920 2.730 2.685 2.774 . 0 0 "[ . 1 . 2]" 1
285 1 32 GLN HB2 1 34 LEU MD2 . . 3.940 2.770 2.484 2.929 . 0 0 "[ . 1 . 2]" 1
286 1 8 THR HA 1 8 THR MG . . 3.260 3.148 2.232 3.206 . 0 0 "[ . 1 . 2]" 1
287 1 15 LYS HE2 1 15 LYS HG2 . . 3.890 3.453 3.426 3.532 . 0 0 "[ . 1 . 2]" 1
288 1 15 LYS H 1 15 LYS HG2 . . 4.010 3.711 3.473 3.966 . 0 0 "[ . 1 . 2]" 1
289 1 29 TYR HB3 1 34 LEU MD1 . . 3.690 2.761 2.648 2.949 . 0 0 "[ . 1 . 2]" 1
290 1 32 GLN HB3 1 34 LEU MD1 . . 5.410 5.377 5.116 5.418 0.008 4 0 "[ . 1 . 2]" 1
291 1 34 LEU HB2 1 34 LEU MD1 . . 3.210 2.289 2.234 2.337 . 0 0 "[ . 1 . 2]" 1
292 1 34 LEU HB3 1 34 LEU MD1 . . 3.340 2.397 2.354 2.447 . 0 0 "[ . 1 . 2]" 1
293 1 29 TYR QE 1 34 LEU MD1 . . 4.230 4.224 4.073 4.243 0.013 5 0 "[ . 1 . 2]" 1
294 1 34 LEU HA 1 34 LEU MD1 . . 4.620 3.896 3.858 3.945 . 0 0 "[ . 1 . 2]" 1
295 1 8 THR H 1 8 THR MG . . 3.890 2.067 1.927 2.431 . 0 0 "[ . 1 . 2]" 1
296 1 14 ARG HA 1 14 ARG HD3 . . 4.360 3.546 2.192 4.366 0.006 5 0 "[ . 1 . 2]" 1
297 1 13 ALA MB 1 14 ARG HA . . 4.570 3.798 3.708 3.844 . 0 0 "[ . 1 . 2]" 1
298 1 12 MET HB3 1 13 ALA MB . . 4.400 4.117 4.064 4.215 . 0 0 "[ . 1 . 2]" 1
299 1 12 MET HA 1 15 LYS HB3 . . 5.380 5.311 4.960 5.383 0.003 16 0 "[ . 1 . 2]" 1
300 1 15 LYS HB3 1 15 LYS HE3 . . 4.740 3.937 3.749 4.240 . 0 0 "[ . 1 . 2]" 1
301 1 12 MET ME 1 15 LYS HB3 . . 4.290 3.036 2.631 3.177 . 0 0 "[ . 1 . 2]" 1
302 1 15 LYS HB3 1 16 CYS H . . 4.850 3.627 3.419 3.676 . 0 0 "[ . 1 . 2]" 1
303 1 15 LYS H 1 15 LYS HB3 . . 3.960 3.588 3.566 3.598 . 0 0 "[ . 1 . 2]" 1
304 1 20 CYS HB2 1 25 ARG HB3 . . 4.170 4.174 4.090 4.180 0.010 6 0 "[ . 1 . 2]" 1
305 1 25 ARG HA 1 25 ARG QD . . 3.800 3.652 3.595 3.808 0.008 15 0 "[ . 1 . 2]" 1
306 1 25 ARG HA 1 25 ARG HG2 . . 3.560 2.617 2.551 2.628 . 0 0 "[ . 1 . 2]" 1
307 1 2 CYS HB3 1 19 CYS HB3 . . 4.450 2.436 2.379 2.513 . 0 0 "[ . 1 . 2]" 1
308 1 3 MET HB2 1 19 CYS HB3 . . 5.130 5.173 5.164 5.184 0.054 6 0 "[ . 1 . 2]" 1
309 1 3 MET HG3 1 19 CYS HB3 . . 5.500 4.763 4.715 4.825 . 0 0 "[ . 1 . 2]" 1
310 1 19 CYS HB3 1 20 CYS HA . . 4.290 4.023 4.004 4.052 . 0 0 "[ . 1 . 2]" 1
311 1 27 LYS HA 1 27 LYS HD2 . . 4.810 4.267 3.771 4.528 . 0 0 "[ . 1 . 2]" 1
312 1 27 LYS QB 1 27 LYS QE . . 4.560 2.982 2.220 3.791 . 0 0 "[ . 1 . 2]" 1
313 1 23 LYS HA 1 23 LYS HG3 . . 3.810 2.604 2.220 3.535 . 0 0 "[ . 1 . 2]" 1
314 1 36 ARG HA 1 36 ARG HG2 . . 4.050 3.390 2.208 4.030 . 0 0 "[ . 1 . 2]" 1
315 1 13 ALA MB 1 16 CYS HB3 . . 5.030 3.598 3.506 3.862 . 0 0 "[ . 1 . 2]" 1
316 1 15 LYS HB2 1 15 LYS QD . . 3.610 2.448 2.387 2.566 . 0 0 "[ . 1 . 2]" 1
317 1 15 LYS HB3 1 15 LYS QD . . 3.340 2.570 2.425 2.754 . 0 0 "[ . 1 . 2]" 1
318 1 12 MET HA 1 15 LYS HE2 . . 3.670 2.333 2.038 2.481 . 0 0 "[ . 1 . 2]" 1
319 1 12 MET HA 1 15 LYS HE3 . . 3.610 2.126 1.999 2.438 . 0 0 "[ . 1 . 2]" 1
320 1 12 MET HA 1 12 MET HG3 . . 4.180 2.999 2.858 3.088 . 0 0 "[ . 1 . 2]" 1
321 1 5 CYS HA 1 12 MET HG2 . . 5.010 2.543 2.448 2.718 . 0 0 "[ . 1 . 2]" 1
322 1 9 ASP H 1 9 ASP HB3 . . 4.000 3.489 2.655 3.645 . 0 0 "[ . 1 . 2]" 1
323 1 9 ASP H 1 9 ASP HB2 . . 4.000 2.492 2.378 2.597 . 0 0 "[ . 1 . 2]" 1
324 1 4 PRO HG3 1 6 PHE QE . . 4.800 4.291 4.227 4.359 . 0 0 "[ . 1 . 2]" 1
325 1 3 MET HA 1 4 PRO HD3 . . 3.120 2.306 2.304 2.308 . 0 0 "[ . 1 . 2]" 1
326 1 3 MET HA 1 4 PRO HD2 . . 3.760 2.418 2.413 2.423 . 0 0 "[ . 1 . 2]" 1
327 1 3 MET HB2 1 4 PRO HD3 . . 3.440 3.352 3.345 3.362 . 0 0 "[ . 1 . 2]" 1
328 1 1 MET ME 1 4 PRO HD3 . . 3.880 3.032 2.388 3.830 . 0 0 "[ . 1 . 2]" 1
329 1 3 MET HB2 1 4 PRO HD2 . . 3.220 1.943 1.934 1.948 . 0 0 "[ . 1 . 2]" 1
330 1 2 CYS HB3 1 3 MET H . . 3.990 2.730 2.699 2.751 . 0 0 "[ . 1 . 2]" 1
331 1 1 MET HA 1 34 LEU MD2 . . 3.530 3.534 3.474 3.544 0.014 8 0 "[ . 1 . 2]" 1
332 1 1 MET QB 1 33 CYS H . . 4.730 3.065 2.758 4.058 . 0 0 "[ . 1 . 2]" 1
333 1 36 ARG HB3 1 36 ARG QD . . 3.760 2.648 1.996 3.398 . 0 0 "[ . 1 . 2]" 1
334 1 3 MET H 1 3 MET HG3 . . 4.900 3.666 3.629 3.699 . 0 0 "[ . 1 . 2]" 1
335 1 3 MET H 1 3 MET HG2 . . 4.750 2.864 2.827 2.936 . 0 0 "[ . 1 . 2]" 1
336 1 3 MET HG2 1 4 PRO HD2 . . 4.760 4.509 4.477 4.534 . 0 0 "[ . 1 . 2]" 1
337 1 3 MET HG3 1 33 CYS HB3 . . 4.330 3.283 3.162 3.380 . 0 0 "[ . 1 . 2]" 1
338 1 3 MET HB2 1 3 MET HG3 . . 2.780 2.449 2.442 2.457 . 0 0 "[ . 1 . 2]" 1
339 1 5 CYS HA 1 12 MET ME . . 3.650 2.647 2.242 2.949 . 0 0 "[ . 1 . 2]" 1
340 1 12 MET HA 1 12 MET ME . . 3.860 3.014 2.711 3.225 . 0 0 "[ . 1 . 2]" 1
341 1 12 MET ME 1 15 LYS HE3 . . 3.580 2.173 1.960 3.364 . 0 0 "[ . 1 . 2]" 1
342 1 3 MET HG3 1 12 MET ME . . 3.480 2.758 2.628 2.865 . 0 0 "[ . 1 . 2]" 1
343 1 12 MET ME 1 15 LYS HB2 . . 3.550 2.004 1.931 2.162 . 0 0 "[ . 1 . 2]" 1
344 1 3 MET HA 1 3 MET ME . . 4.650 4.017 3.977 4.042 . 0 0 "[ . 1 . 2]" 1
345 1 3 MET ME 1 19 CYS HB3 . . 4.940 4.923 4.895 4.943 0.003 4 0 "[ . 1 . 2]" 1
346 1 3 MET ME 1 15 LYS HE3 . . 4.540 3.435 3.096 4.233 . 0 0 "[ . 1 . 2]" 1
347 1 3 MET ME 1 3 MET HG3 . . 3.430 2.455 2.444 2.466 . 0 0 "[ . 1 . 2]" 1
348 1 3 MET HB2 1 3 MET ME . . 2.850 2.045 1.955 2.087 . 0 0 "[ . 1 . 2]" 1
349 1 3 MET ME 1 15 LYS QD . . 3.280 2.248 2.136 2.780 . 0 0 "[ . 1 . 2]" 1
350 1 3 MET ME 1 15 LYS HB2 . . 3.800 2.454 2.355 2.734 . 0 0 "[ . 1 . 2]" 1
351 1 3 MET ME 1 15 LYS HB3 . . 4.920 2.101 1.991 2.187 . 0 0 "[ . 1 . 2]" 1
352 1 12 MET HG3 1 16 CYS HB3 . . 4.410 4.404 4.327 4.415 0.005 17 0 "[ . 1 . 2]" 1
353 1 29 TYR HB3 1 34 LEU MD2 . . 5.040 4.840 4.664 5.042 0.002 15 0 "[ . 1 . 2]" 1
354 1 29 TYR HB3 1 34 LEU HG . . 4.270 3.816 3.632 4.062 . 0 0 "[ . 1 . 2]" 1
355 1 29 TYR HB2 1 34 LEU HG . . 4.500 2.259 2.112 2.457 . 0 0 "[ . 1 . 2]" 1
356 1 3 MET HG3 1 33 CYS HB2 . . 4.160 3.389 3.303 3.464 . 0 0 "[ . 1 . 2]" 1
357 1 3 MET HG2 1 33 CYS HB2 . . 4.040 3.515 3.443 3.568 . 0 0 "[ . 1 . 2]" 1
358 1 7 THR HA 1 7 THR MG . . 3.400 2.514 2.251 3.206 . 0 0 "[ . 1 . 2]" 1
359 1 6 PHE HA 1 7 THR MG . . 4.820 3.716 3.529 3.847 . 0 0 "[ . 1 . 2]" 1
360 1 1 MET HA 1 34 LEU HA . . 4.290 3.967 3.898 4.098 . 0 0 "[ . 1 . 2]" 1
361 1 1 MET QB 1 32 GLN QG . . 3.770 3.352 2.978 3.679 . 0 0 "[ . 1 . 2]" 1
362 1 3 MET HB3 1 3 MET ME . . 3.050 2.972 2.937 3.039 . 0 0 "[ . 1 . 2]" 1
363 1 1 MET QB 1 32 GLN HB2 . . 3.880 3.468 3.261 3.831 . 0 0 "[ . 1 . 2]" 1
364 1 14 ARG HA 1 14 ARG QG . . 3.520 2.334 2.077 3.004 . 0 0 "[ . 1 . 2]" 1
365 1 14 ARG HA 1 17 ASP HB2 . . 3.820 3.731 3.499 3.822 0.002 15 0 "[ . 1 . 2]" 1
366 1 36 ARG HB2 1 36 ARG QD . . 3.760 2.557 2.016 3.270 . 0 0 "[ . 1 . 2]" 1
367 1 36 ARG HA 1 36 ARG QD . . 5.020 3.981 2.364 4.478 . 0 0 "[ . 1 . 2]" 1
368 1 30 GLY HA3 1 31 PRO HD2 . . 3.780 2.006 1.988 2.027 . 0 0 "[ . 1 . 2]" 1
369 1 30 GLY HA3 1 31 PRO HD3 . . 3.600 2.793 2.760 2.831 . 0 0 "[ . 1 . 2]" 1
370 1 30 GLY HA2 1 31 PRO HD3 . . 3.600 2.839 2.800 2.872 . 0 0 "[ . 1 . 2]" 1
371 1 1 MET ME 1 4 PRO HD2 . . 5.330 4.415 3.657 5.168 . 0 0 "[ . 1 . 2]" 1
372 1 1 MET ME 1 32 GLN QG . . 3.720 2.780 2.012 3.721 0.001 3 0 "[ . 1 . 2]" 1
373 1 12 MET HB2 1 15 LYS HE3 . . 4.040 3.900 3.776 3.963 . 0 0 "[ . 1 . 2]" 1
374 1 12 MET ME 1 12 MET HG2 . . 3.700 3.049 2.958 3.167 . 0 0 "[ . 1 . 2]" 1
375 1 12 MET ME 1 15 LYS HE2 . . 3.680 3.345 3.054 3.593 . 0 0 "[ . 1 . 2]" 1
376 1 3 MET ME 1 12 MET ME . . 3.660 1.795 1.772 1.831 . 0 0 "[ . 1 . 2]" 1
377 1 6 PHE QD 1 8 THR MG . . 4.710 2.954 2.754 4.534 . 0 0 "[ . 1 . 2]" 1
378 1 8 THR HB 1 9 ASP H . . 4.980 4.120 3.989 4.179 . 0 0 "[ . 1 . 2]" 1
379 1 7 THR MG 1 9 ASP H . . 5.190 4.938 4.065 5.190 . 0 0 "[ . 1 . 2]" 1
380 1 7 THR HA 1 9 ASP H . . 4.840 4.001 3.965 4.050 . 0 0 "[ . 1 . 2]" 1
381 1 7 THR HB 1 9 ASP H . . 5.500 5.429 5.328 5.573 0.073 15 0 "[ . 1 . 2]" 1
382 1 7 THR H 1 7 THR MG . . 4.470 2.231 1.990 2.461 . 0 0 "[ . 1 . 2]" 1
383 1 5 CYS HA 1 16 CYS HB2 . . 4.330 3.840 3.706 3.961 . 0 0 "[ . 1 . 2]" 1
384 1 5 CYS HA 1 33 CYS HB2 . . 4.680 3.743 3.663 3.810 . 0 0 "[ . 1 . 2]" 1
385 1 5 CYS HB3 1 33 CYS HB2 . . 3.880 3.885 3.859 3.894 0.014 20 0 "[ . 1 . 2]" 1
386 1 5 CYS HB2 1 33 CYS HA . . 4.360 2.573 2.489 2.680 . 0 0 "[ . 1 . 2]" 1
387 1 4 PRO HD2 1 6 PHE QE . . 5.500 5.503 5.499 5.506 0.006 7 0 "[ . 1 . 2]" 1
388 1 4 PRO HD2 1 5 CYS H . . 5.500 5.584 5.583 5.586 0.086 11 0 "[ . 1 . 2]" 1
389 1 3 MET HG3 1 4 PRO HD2 . . 4.480 3.429 3.377 3.471 . 0 0 "[ . 1 . 2]" 1
390 1 3 MET HG3 1 4 PRO HD3 . . 4.670 4.608 4.571 4.642 . 0 0 "[ . 1 . 2]" 1
391 1 3 MET ME 1 4 PRO HD2 . . 3.540 2.831 2.724 2.903 . 0 0 "[ . 1 . 2]" 1
392 1 3 MET ME 1 4 PRO HD3 . . 4.440 4.375 4.307 4.421 . 0 0 "[ . 1 . 2]" 1
393 1 3 MET HB3 1 19 CYS HB3 . . 4.280 3.689 3.666 3.707 . 0 0 "[ . 1 . 2]" 1
394 1 2 CYS HB3 1 3 MET HB2 . . 5.250 5.250 5.211 5.260 0.010 18 0 "[ . 1 . 2]" 1
395 1 2 CYS HB3 1 3 MET HG2 . . 4.480 3.347 3.232 3.418 . 0 0 "[ . 1 . 2]" 1
396 1 1 MET ME 1 4 PRO HA . . 4.490 3.195 2.303 3.746 . 0 0 "[ . 1 . 2]" 1
397 1 1 MET ME 1 32 GLN HA . . 5.140 3.970 2.908 4.694 . 0 0 "[ . 1 . 2]" 1
398 1 1 MET QB 1 32 GLN HA . . 4.300 3.847 3.585 4.284 . 0 0 "[ . 1 . 2]" 1
399 1 3 MET HB3 1 4 PRO HD2 . . 3.640 3.509 3.499 3.521 . 0 0 "[ . 1 . 2]" 1
400 1 12 MET HA 1 15 LYS QD . . 4.340 3.967 3.692 4.049 . 0 0 "[ . 1 . 2]" 1
401 1 36 ARG HA 1 36 ARG HG3 . . 4.050 3.557 3.079 3.743 . 0 0 "[ . 1 . 2]" 1
402 1 26 GLY HA3 1 35 CYS HA . . 3.380 2.916 2.528 3.031 . 0 0 "[ . 1 . 2]" 1
403 1 32 GLN HB3 1 33 CYS HB3 . . 5.140 4.881 4.691 5.053 . 0 0 "[ . 1 . 2]" 1
404 1 31 PRO HD2 1 32 GLN QG . . 4.180 4.117 3.802 4.185 0.005 4 0 "[ . 1 . 2]" 1
405 1 31 PRO HD2 1 32 GLN HB2 . . 4.620 4.436 4.372 4.546 . 0 0 "[ . 1 . 2]" 1
406 1 31 PRO HD3 1 32 GLN QG . . 5.360 5.128 4.877 5.194 . 0 0 "[ . 1 . 2]" 1
407 1 31 PRO HD3 1 32 GLN H . . 4.900 3.878 3.870 3.917 . 0 0 "[ . 1 . 2]" 1
408 1 27 LYS HA 1 28 CYS HB2 . . 4.880 4.327 4.300 4.369 . 0 0 "[ . 1 . 2]" 1
409 1 26 GLY HA2 1 35 CYS H . . 5.160 4.899 4.784 4.965 . 0 0 "[ . 1 . 2]" 1
410 1 23 LYS HB2 1 23 LYS QE . . 4.160 3.120 2.032 4.128 . 0 0 "[ . 1 . 2]" 1
411 1 20 CYS HB2 1 25 ARG HB2 . . 3.950 3.365 3.306 3.377 . 0 0 "[ . 1 . 2]" 1
412 1 21 GLY H 1 25 ARG HB2 . . 4.000 3.850 3.841 3.884 . 0 0 "[ . 1 . 2]" 1
413 1 21 GLY H 1 25 ARG HG3 . . 5.330 5.347 5.336 5.352 0.022 8 0 "[ . 1 . 2]" 1
414 1 21 GLY H 1 25 ARG QD . . 5.490 5.129 4.959 5.214 . 0 0 "[ . 1 . 2]" 1
415 1 23 LYS HG3 1 24 GLY QA . . 4.970 4.202 3.342 4.974 0.004 19 0 "[ . 1 . 2]" 1
416 1 23 LYS HG2 1 24 GLY QA . . 4.970 3.935 3.381 4.837 . 0 0 "[ . 1 . 2]" 1
417 1 22 GLY HA3 1 25 ARG HG3 . . 5.090 2.968 2.749 3.039 . 0 0 "[ . 1 . 2]" 1
418 1 20 CYS HB2 1 26 GLY HA3 . . 4.060 2.761 2.726 2.922 . 0 0 "[ . 1 . 2]" 1
419 1 20 CYS HB3 1 26 GLY HA3 . . 4.060 3.232 3.110 3.292 . 0 0 "[ . 1 . 2]" 1
420 1 20 CYS HB2 1 21 GLY H . . 5.110 2.958 2.954 2.969 . 0 0 "[ . 1 . 2]" 1
421 1 20 CYS HB3 1 22 GLY H . . 5.330 4.895 4.760 4.927 . 0 0 "[ . 1 . 2]" 1
422 1 20 CYS HB2 1 22 GLY H . . 5.330 4.099 3.988 4.130 . 0 0 "[ . 1 . 2]" 1
423 1 3 MET HG2 1 19 CYS HB3 . . 4.850 3.075 3.026 3.146 . 0 0 "[ . 1 . 2]" 1
424 1 18 ASP HB3 1 19 CYS HB3 . . 5.260 5.185 5.076 5.237 . 0 0 "[ . 1 . 2]" 1
425 1 3 MET HG2 1 19 CYS HB2 . . 4.930 3.145 3.102 3.195 . 0 0 "[ . 1 . 2]" 1
426 1 3 MET ME 1 19 CYS HB2 . . 5.220 3.805 3.761 3.839 . 0 0 "[ . 1 . 2]" 1
427 1 16 CYS HA 1 19 CYS HB3 . . 4.120 3.685 3.618 3.789 . 0 0 "[ . 1 . 2]" 1
428 1 16 CYS HA 1 19 CYS HB2 . . 4.580 3.620 3.527 3.784 . 0 0 "[ . 1 . 2]" 1
429 1 18 ASP HB3 1 19 CYS HA . . 4.230 3.992 3.865 4.176 . 0 0 "[ . 1 . 2]" 1
430 1 18 ASP HA 1 23 LYS H . . 5.200 4.302 4.217 4.590 . 0 0 "[ . 1 . 2]" 1
431 1 17 ASP HB3 1 24 GLY QA . . 4.670 3.754 3.619 3.834 . 0 0 "[ . 1 . 2]" 1
432 1 12 MET HG3 1 16 CYS HB2 . . 4.350 3.590 3.535 3.674 . 0 0 "[ . 1 . 2]" 1
433 1 12 MET ME 1 16 CYS HB3 . . 4.590 4.251 3.909 4.589 . 0 0 "[ . 1 . 2]" 1
434 1 15 LYS HE3 1 15 LYS HG3 . . 4.150 3.301 3.252 3.631 . 0 0 "[ . 1 . 2]" 1
435 1 11 GLN HB2 1 15 LYS HE2 . . 4.350 4.349 4.325 4.354 0.004 3 0 "[ . 1 . 2]" 1
436 1 15 LYS HB2 1 15 LYS HE3 . . 4.350 2.647 2.479 2.901 . 0 0 "[ . 1 . 2]" 1
437 1 15 LYS HB2 1 15 LYS HE2 . . 4.270 2.837 2.207 2.937 . 0 0 "[ . 1 . 2]" 1
438 1 15 LYS HA 1 15 LYS HE3 . . 5.460 5.271 5.135 5.458 . 0 0 "[ . 1 . 2]" 1
439 1 15 LYS HB3 1 15 LYS HE2 . . 4.770 4.061 3.669 4.126 . 0 0 "[ . 1 . 2]" 1
440 1 15 LYS HE3 1 15 LYS HG2 . . 4.150 4.037 3.985 4.162 0.012 20 0 "[ . 1 . 2]" 1
441 1 15 LYS HA 1 15 LYS QD . . 4.510 4.149 4.091 4.163 . 0 0 "[ . 1 . 2]" 1
442 1 14 ARG HA 1 14 ARG HD2 . . 4.360 3.738 2.422 4.362 0.002 18 0 "[ . 1 . 2]" 1
443 1 13 ALA MB 1 14 ARG QB . . 4.490 4.077 3.997 4.161 . 0 0 "[ . 1 . 2]" 1
444 1 1 MET HA 1 1 MET QG . . 3.480 3.318 2.503 3.407 . 0 0 "[ . 1 . 2]" 1
445 1 1 MET ME 1 1 MET QG . . 3.280 2.197 2.028 2.427 . 0 0 "[ . 1 . 2]" 1
446 1 1 MET QG 1 32 GLN QE . . 4.640 3.373 2.087 4.474 . 0 0 "[ . 1 . 2]" 1
447 1 1 MET ME 1 32 GLN QE . . 4.580 3.409 1.996 4.558 . 0 0 "[ . 1 . 2]" 1
448 1 3 MET HG3 1 4 PRO QB . . 5.040 4.933 4.892 4.971 . 0 0 "[ . 1 . 2]" 1
449 1 4 PRO QB 1 6 PHE QE . . 4.180 2.629 2.528 2.744 . 0 0 "[ . 1 . 2]" 1
450 1 4 PRO QG 1 5 CYS H . . 5.030 4.670 4.668 4.671 . 0 0 "[ . 1 . 2]" 1
451 1 4 PRO QG 1 6 PHE QE . . 3.970 3.203 3.187 3.218 . 0 0 "[ . 1 . 2]" 1
452 1 4 PRO QG 1 6 PHE HZ . . 5.080 4.664 4.580 4.741 . 0 0 "[ . 1 . 2]" 1
453 1 5 CYS HB3 1 28 CYS QB . . 4.490 4.362 4.307 4.401 . 0 0 "[ . 1 . 2]" 1
454 1 6 PHE HB3 1 9 ASP QB . . 4.550 2.787 2.486 2.927 . 0 0 "[ . 1 . 2]" 1
455 1 9 ASP H 1 9 ASP QB . . 3.430 2.421 2.330 2.480 . 0 0 "[ . 1 . 2]" 1
456 1 9 ASP QB 1 12 MET H . . 4.500 2.535 2.378 3.043 . 0 0 "[ . 1 . 2]" 1
457 1 9 ASP QB 1 12 MET HB2 . . 4.040 1.975 1.937 2.095 . 0 0 "[ . 1 . 2]" 1
458 1 9 ASP QB 1 12 MET HG2 . . 3.910 3.088 3.037 3.224 . 0 0 "[ . 1 . 2]" 1
459 1 10 HIS QB 1 11 GLN H . . 4.360 2.789 2.677 3.492 . 0 0 "[ . 1 . 2]" 1
460 1 10 HIS QB 1 11 GLN QG . . 5.180 4.278 3.914 4.950 . 0 0 "[ . 1 . 2]" 1
461 1 11 GLN H 1 11 GLN QG . . 3.810 2.193 1.987 2.621 . 0 0 "[ . 1 . 2]" 1
462 1 11 GLN QG 1 12 MET H . . 4.600 2.556 2.507 2.634 . 0 0 "[ . 1 . 2]" 1
463 1 11 GLN QG 1 12 MET HA . . 4.450 3.421 3.305 3.532 . 0 0 "[ . 1 . 2]" 1
464 1 11 GLN QG 1 12 MET HB2 . . 3.670 3.649 3.585 3.676 0.006 5 0 "[ . 1 . 2]" 1
465 1 11 GLN QG 1 13 ALA H . . 5.090 4.824 4.784 4.866 . 0 0 "[ . 1 . 2]" 1
466 1 13 ALA MB 1 28 CYS QB . . 4.430 2.964 2.751 3.238 . 0 0 "[ . 1 . 2]" 1
467 1 14 ARG QB 1 14 ARG QD . . 3.440 2.180 1.956 2.551 . 0 0 "[ . 1 . 2]" 1
468 1 14 ARG QD 1 15 LYS H . . 5.100 4.581 3.350 5.061 . 0 0 "[ . 1 . 2]" 1
469 1 15 LYS H 1 15 LYS QG . . 3.520 2.281 2.091 2.571 . 0 0 "[ . 1 . 2]" 1
470 1 15 LYS HE2 1 15 LYS QG . . 3.370 2.100 2.056 2.348 . 0 0 "[ . 1 . 2]" 1
471 1 15 LYS HE3 1 15 LYS QG . . 3.480 3.160 3.115 3.417 . 0 0 "[ . 1 . 2]" 1
472 1 17 ASP HA 1 20 CYS QB . . 3.760 2.866 2.765 2.926 . 0 0 "[ . 1 . 2]" 1
473 1 18 ASP H 1 20 CYS QB . . 5.340 4.983 4.935 5.024 . 0 0 "[ . 1 . 2]" 1
474 1 18 ASP HA 1 22 GLY QA . . 4.080 2.885 2.794 3.060 . 0 0 "[ . 1 . 2]" 1
475 1 19 CYS H 1 20 CYS QB . . 5.190 4.770 4.748 4.781 . 0 0 "[ . 1 . 2]" 1
476 1 19 CYS HB3 1 20 CYS QB . . 5.340 4.632 4.581 4.664 . 0 0 "[ . 1 . 2]" 1
477 1 20 CYS H 1 20 CYS QB . . 2.910 2.386 2.354 2.401 . 0 0 "[ . 1 . 2]" 1
478 1 20 CYS QB 1 21 GLY H . . 4.380 2.870 2.868 2.876 . 0 0 "[ . 1 . 2]" 1
479 1 20 CYS QB 1 22 GLY H . . 4.640 3.901 3.817 3.923 . 0 0 "[ . 1 . 2]" 1
480 1 20 CYS QB 1 25 ARG HA . . 5.340 4.556 4.543 4.582 . 0 0 "[ . 1 . 2]" 1
481 1 20 CYS QB 1 26 GLY H . . 4.700 4.060 4.033 4.124 . 0 0 "[ . 1 . 2]" 1
482 1 20 CYS QB 1 26 GLY HA3 . . 3.410 2.612 2.591 2.694 . 0 0 "[ . 1 . 2]" 1
483 1 20 CYS QB 1 35 CYS H . . 5.340 5.101 5.016 5.152 . 0 0 "[ . 1 . 2]" 1
484 1 20 CYS QB 1 35 CYS HA . . 4.090 3.569 3.523 3.640 . 0 0 "[ . 1 . 2]" 1
485 1 20 CYS QB 1 35 CYS QB . . 3.270 2.351 2.268 2.470 . 0 0 "[ . 1 . 2]" 1
486 1 20 CYS QB 1 36 ARG H . . 5.320 4.299 3.934 4.975 . 0 0 "[ . 1 . 2]" 1
487 1 21 GLY QA 1 25 ARG QD . . 4.520 3.026 2.869 3.162 . 0 0 "[ . 1 . 2]" 1
488 1 22 GLY QA 1 23 LYS QB . . 4.670 3.886 3.867 3.891 . 0 0 "[ . 1 . 2]" 1
489 1 22 GLY QA 1 25 ARG HB2 . . 4.390 3.919 3.842 3.983 . 0 0 "[ . 1 . 2]" 1
490 1 22 GLY QA 1 25 ARG HG3 . . 4.250 2.908 2.701 2.983 . 0 0 "[ . 1 . 2]" 1
491 1 22 GLY QA 1 25 ARG QD . . 4.370 3.746 3.360 4.101 . 0 0 "[ . 1 . 2]" 1
492 1 23 LYS H 1 23 LYS QG . . 4.110 3.977 3.893 4.043 . 0 0 "[ . 1 . 2]" 1
493 1 23 LYS QB 1 23 LYS QE . . 3.630 2.684 2.013 3.604 . 0 0 "[ . 1 . 2]" 1
494 1 23 LYS QB 1 24 GLY H . . 4.440 3.834 3.793 3.851 . 0 0 "[ . 1 . 2]" 1
495 1 23 LYS QB 1 24 GLY QA . . 4.720 4.205 4.073 4.300 . 0 0 "[ . 1 . 2]" 1
496 1 23 LYS QE 1 23 LYS QG . . 3.190 2.280 2.021 2.655 . 0 0 "[ . 1 . 2]" 1
497 1 23 LYS QG 1 24 GLY QA . . 4.260 3.444 3.269 3.739 . 0 0 "[ . 1 . 2]" 1
498 1 26 GLY HA2 1 36 ARG QG . . 4.820 2.832 2.269 3.551 . 0 0 "[ . 1 . 2]" 1
499 1 27 LYS HA 1 27 LYS QG . . 3.680 2.178 2.077 2.388 . 0 0 "[ . 1 . 2]" 1
500 1 27 LYS HA 1 27 LYS QD . . 4.150 3.760 2.470 4.038 . 0 0 "[ . 1 . 2]" 1
501 1 27 LYS HA 1 28 CYS QB . . 4.290 4.006 3.994 4.013 . 0 0 "[ . 1 . 2]" 1
502 1 27 LYS QG 1 28 CYS H . . 3.660 2.888 2.373 3.673 0.013 15 0 "[ . 1 . 2]" 1
503 1 27 LYS QG 1 29 TYR QE . . 4.300 3.069 2.657 3.636 . 0 0 "[ . 1 . 2]" 1
504 1 27 LYS QD 1 28 CYS H . . 4.830 4.201 1.936 4.856 0.026 7 0 "[ . 1 . 2]" 1
505 1 27 LYS QD 1 29 TYR QD . . 4.220 4.107 3.495 4.234 0.014 3 0 "[ . 1 . 2]" 1
506 1 27 LYS QD 1 29 TYR QE . . 3.100 2.247 1.969 2.775 . 0 0 "[ . 1 . 2]" 1
507 1 28 CYS H 1 28 CYS QB . . 2.720 2.411 2.397 2.438 . 0 0 "[ . 1 . 2]" 1
508 1 28 CYS QB 1 29 TYR H . . 4.220 3.915 3.911 3.921 . 0 0 "[ . 1 . 2]" 1
509 1 29 TYR HA 1 30 GLY QA . . 4.560 3.894 3.891 3.902 . 0 0 "[ . 1 . 2]" 1
510 1 30 GLY QA 1 31 PRO QG . . 4.120 3.660 3.657 3.665 . 0 0 "[ . 1 . 2]" 1
511 1 30 GLY QA 1 31 PRO HD2 . . 2.930 1.984 1.969 2.001 . 0 0 "[ . 1 . 2]" 1
512 1 30 GLY QA 1 31 PRO HD3 . . 2.890 2.508 2.505 2.509 . 0 0 "[ . 1 . 2]" 1
513 1 30 GLY QA 1 32 GLN H . . 4.570 3.151 3.079 3.180 . 0 0 "[ . 1 . 2]" 1
514 1 31 PRO QB 1 32 GLN H . . 3.730 3.430 3.405 3.531 . 0 0 "[ . 1 . 2]" 1
515 1 31 PRO QG 1 32 GLN H . . 3.870 2.704 2.660 2.886 . 0 0 "[ . 1 . 2]" 1
516 1 31 PRO QG 1 32 GLN QG . . 3.350 2.465 2.244 2.567 . 0 0 "[ . 1 . 2]" 1
517 1 32 GLN QE 1 34 LEU MD2 . . 5.320 4.742 3.212 5.331 0.011 8 0 "[ . 1 . 2]" 1
518 1 35 CYS H 1 35 CYS QB . . 3.170 2.550 2.514 2.581 . 0 0 "[ . 1 . 2]" 1
519 1 35 CYS QB 1 36 ARG H . . 3.720 2.970 2.672 3.561 . 0 0 "[ . 1 . 2]" 1
520 1 36 ARG H 1 36 ARG QB . . 3.270 2.501 2.184 2.851 . 0 0 "[ . 1 . 2]" 1
521 1 36 ARG HA 1 36 ARG QG . . 3.440 2.996 2.162 3.345 . 0 0 "[ . 1 . 2]" 1
522 1 36 ARG QB 1 36 ARG QG . . 2.350 2.056 2.018 2.087 . 0 0 "[ . 1 . 2]" 1
523 1 36 ARG QB 1 36 ARG QD . . 3.270 2.172 1.957 2.385 . 0 0 "[ . 1 . 2]" 1
stop_
save_
save_distance_constraint_statistics_2
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 2
_Distance_constraint_stats_list.Constraint_count 12
_Distance_constraint_stats_list.Viol_count 161
_Distance_constraint_stats_list.Viol_total 232.421
_Distance_constraint_stats_list.Viol_max 0.119
_Distance_constraint_stats_list.Viol_rms 0.0425
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0484
_Distance_constraint_stats_list.Viol_average_violations_only 0.0722
_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 3.424 0.088 6 0 "[ . 1 . 2]"
1 5 CYS 3.133 0.085 3 0 "[ . 1 . 2]"
1 16 CYS 4.243 0.119 11 0 "[ . 1 . 2]"
1 19 CYS 3.424 0.088 6 0 "[ . 1 . 2]"
1 20 CYS 0.821 0.044 13 0 "[ . 1 . 2]"
1 28 CYS 3.133 0.085 3 0 "[ . 1 . 2]"
1 33 CYS 4.243 0.119 11 0 "[ . 1 . 2]"
1 35 CYS 0.821 0.044 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 2 CYS SG 1 19 CYS SG . . 2.010 2.007 2.006 2.008 . 0 0 "[ . 1 . 2]" 2
2 1 2 CYS SG 1 19 CYS CB . . 2.990 3.076 3.075 3.078 0.088 6 0 "[ . 1 . 2]" 2
3 1 2 CYS CB 1 19 CYS SG . . 2.990 3.075 3.074 3.076 0.086 6 0 "[ . 1 . 2]" 2
4 1 5 CYS SG 1 28 CYS SG . . 2.010 2.028 2.009 2.051 0.041 19 0 "[ . 1 . 2]" 2
5 1 5 CYS SG 1 28 CYS CB . . 2.990 3.073 3.072 3.075 0.085 3 0 "[ . 1 . 2]" 2
6 1 5 CYS CB 1 28 CYS SG . . 2.990 3.045 3.026 3.070 0.080 2 0 "[ . 1 . 2]" 2
7 1 16 CYS SG 1 33 CYS SG . . 2.010 1.991 1.989 1.992 . 0 0 "[ . 1 . 2]" 2
8 1 16 CYS SG 1 33 CYS CB . . 2.990 3.086 3.083 3.088 0.098 7 0 "[ . 1 . 2]" 2
9 1 16 CYS CB 1 33 CYS SG . . 2.990 3.106 3.102 3.109 0.119 11 0 "[ . 1 . 2]" 2
10 1 20 CYS SG 1 35 CYS SG . . 2.010 2.050 2.034 2.054 0.044 13 0 "[ . 1 . 2]" 2
11 1 20 CYS SG 1 35 CYS CB . . 2.990 2.988 2.986 2.991 0.001 15 0 "[ . 1 . 2]" 2
12 1 20 CYS CB 1 35 CYS SG . . 2.990 2.989 2.987 3.004 0.014 18 0 "[ . 1 . 2]" 2
stop_
save_
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