NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
639143 |
6dri   |
30479 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_6dri
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 512
_Distance_constraint_stats_list.Viol_count 678
_Distance_constraint_stats_list.Viol_total 772.458
_Distance_constraint_stats_list.Viol_max 0.187
_Distance_constraint_stats_list.Viol_rms 0.0182
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0038
_Distance_constraint_stats_list.Viol_average_violations_only 0.0570
_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 GLU 1.073 0.142 15 0 "[ . 1 . 2]"
1 2 HIS 0.015 0.014 11 0 "[ . 1 . 2]"
1 3 CYS 1.418 0.145 13 0 "[ . 1 . 2]"
1 4 ALA 0.360 0.145 13 0 "[ . 1 . 2]"
1 5 ASP 1.583 0.127 5 0 "[ . 1 . 2]"
1 6 GLU 1.255 0.063 16 0 "[ . 1 . 2]"
1 7 LYS 3.514 0.133 1 0 "[ . 1 . 2]"
1 8 ASN 1.581 0.133 1 0 "[ . 1 . 2]"
1 9 PHE 4.018 0.151 10 0 "[ . 1 . 2]"
1 10 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
1 11 CYS 0.355 0.073 1 0 "[ . 1 . 2]"
1 12 ARG 0.450 0.089 5 0 "[ . 1 . 2]"
1 13 ARG 1.135 0.089 5 0 "[ . 1 . 2]"
1 14 SER 0.310 0.049 1 0 "[ . 1 . 2]"
1 15 LEU 2.678 0.097 6 0 "[ . 1 . 2]"
1 16 ARG 0.881 0.183 1 0 "[ . 1 . 2]"
1 17 ASN 1.941 0.086 11 0 "[ . 1 . 2]"
1 18 GLY 0.566 0.082 5 0 "[ . 1 . 2]"
1 19 ASP 0.619 0.068 13 0 "[ . 1 . 2]"
1 20 CYS 0.003 0.003 1 0 "[ . 1 . 2]"
1 21 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
1 22 ASN 0.090 0.024 18 0 "[ . 1 . 2]"
1 23 ASP 0.140 0.046 17 0 "[ . 1 . 2]"
1 24 ASP 0.057 0.046 17 0 "[ . 1 . 2]"
1 25 LYS 2.796 0.184 2 0 "[ . 1 . 2]"
1 26 LEU 1.647 0.150 8 0 "[ . 1 . 2]"
1 27 LEU 5.169 0.179 7 0 "[ . 1 . 2]"
1 28 GLU 0.619 0.051 3 0 "[ . 1 . 2]"
1 29 MET 2.768 0.114 14 0 "[ . 1 . 2]"
1 30 GLY 1.773 0.099 1 0 "[ . 1 . 2]"
1 31 TYR 6.847 0.179 7 0 "[ . 1 . 2]"
1 32 TYR 4.746 0.122 10 0 "[ . 1 . 2]"
1 33 CYS 0.345 0.073 1 0 "[ . 1 . 2]"
1 34 PRO 1.375 0.072 10 0 "[ . 1 . 2]"
1 35 VAL 5.548 0.187 9 0 "[ . 1 . 2]"
1 36 THR 0.265 0.039 1 0 "[ . 1 . 2]"
1 37 CYS 1.143 0.097 6 0 "[ . 1 . 2]"
1 38 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 39 PHE 3.945 0.187 9 0 "[ . 1 . 2]"
1 40 CYS 0.026 0.015 1 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 35 VAL H 1 35 VAL QG 2.505 . 3.210 2.204 2.108 2.301 . 0 0 "[ . 1 . 2]" 1
2 1 35 VAL H 1 35 VAL HB 2.485 . 3.170 2.557 2.483 2.621 . 0 0 "[ . 1 . 2]" 1
3 1 35 VAL HB 1 36 THR H 2.585 . 3.370 2.505 2.277 2.677 . 0 0 "[ . 1 . 2]" 1
4 1 35 VAL QG 1 36 THR H 2.740 . 3.680 3.149 3.038 3.261 . 0 0 "[ . 1 . 2]" 1
5 1 36 THR H 1 36 THR HB 2.875 . 3.950 2.597 2.453 2.687 . 0 0 "[ . 1 . 2]" 1
6 1 36 THR H 1 36 THR MG 3.185 . 4.570 3.752 3.726 3.798 . 0 0 "[ . 1 . 2]" 1
7 1 37 CYS H 1 37 CYS HB3 2.875 . 3.950 3.609 3.582 3.680 . 0 0 "[ . 1 . 2]" 1
8 1 37 CYS H 1 37 CYS HB2 2.875 . 3.950 2.393 2.336 2.506 . 0 0 "[ . 1 . 2]" 1
9 1 36 THR HB 1 37 CYS H 2.690 . 3.580 2.654 2.349 2.961 . 0 0 "[ . 1 . 2]" 1
10 1 36 THR MG 1 37 CYS H 3.040 . 4.280 3.582 3.357 3.865 . 0 0 "[ . 1 . 2]" 1
11 1 37 CYS HB3 1 38 GLY H 3.650 . 5.500 4.290 3.968 4.398 . 0 0 "[ . 1 . 2]" 1
12 1 37 CYS H 1 38 GLY H 2.810 . 3.820 2.604 2.496 2.704 . 0 0 "[ . 1 . 2]" 1
13 1 5 ASP H 1 5 ASP HB3 2.830 . 3.860 3.626 3.557 3.673 . 0 0 "[ . 1 . 2]" 1
14 1 5 ASP H 1 5 ASP HB2 2.830 . 3.860 2.673 2.584 2.722 . 0 0 "[ . 1 . 2]" 1
15 1 4 ALA H 1 4 ALA MB 2.740 . 3.680 2.613 2.499 2.700 . 0 0 "[ . 1 . 2]" 1
16 1 4 ALA HA 1 5 ASP H 2.325 . 2.850 2.204 2.139 2.393 . 0 0 "[ . 1 . 2]" 1
17 1 4 ALA MB 1 5 ASP H 2.585 . 3.370 2.834 2.471 3.343 . 0 0 "[ . 1 . 2]" 1
18 1 6 GLU H 1 6 GLU HG3 3.145 . 4.490 4.401 4.303 4.518 0.028 6 0 "[ . 1 . 2]" 1
19 1 6 GLU H 1 6 GLU HB2 2.895 . 3.990 2.430 2.133 2.664 . 0 0 "[ . 1 . 2]" 1
20 1 6 GLU H 1 6 GLU HB3 2.895 . 3.990 2.537 2.298 3.071 . 0 0 "[ . 1 . 2]" 1
21 1 5 ASP HA 1 6 GLU H 2.575 . 3.350 2.205 2.112 2.350 . 0 0 "[ . 1 . 2]" 1
22 1 5 ASP HB2 1 6 GLU H 3.095 . 4.390 3.820 3.453 4.026 . 0 0 "[ . 1 . 2]" 1
23 1 5 ASP HB3 1 6 GLU H 3.095 . 4.390 2.870 2.546 3.184 . 0 0 "[ . 1 . 2]" 1
24 1 7 LYS H 1 7 LYS QG 2.815 . 3.830 2.033 1.795 3.142 0.005 13 0 "[ . 1 . 2]" 1
25 1 7 LYS H 1 7 LYS QD 3.120 . 4.440 3.846 1.774 4.220 0.026 11 0 "[ . 1 . 2]" 1
26 1 7 LYS HA 1 8 ASN H 2.545 . 3.290 3.367 3.317 3.423 0.133 1 0 "[ . 1 . 2]" 1
27 1 7 LYS QB 1 8 ASN H 2.845 . 3.890 3.574 3.441 3.745 . 0 0 "[ . 1 . 2]" 1
28 1 7 LYS QG 1 8 ASN H 3.165 . 4.530 2.523 2.239 2.903 . 0 0 "[ . 1 . 2]" 1
29 1 2 HIS HA 1 3 CYS H 2.400 . 3.000 2.094 1.961 2.217 . 0 0 "[ . 1 . 2]" 1
30 1 6 GLU HA 1 7 LYS H 2.345 . 2.890 2.201 2.079 2.341 . 0 0 "[ . 1 . 2]" 1
31 1 6 GLU HG3 1 7 LYS H 3.280 . 4.760 3.461 2.613 4.774 0.014 11 0 "[ . 1 . 2]" 1
32 1 6 GLU HB2 1 7 LYS H 3.215 . 4.630 4.135 3.957 4.453 . 0 0 "[ . 1 . 2]" 1
33 1 6 GLU HB3 1 7 LYS H 3.215 . 4.630 3.905 3.236 4.269 . 0 0 "[ . 1 . 2]" 1
34 1 9 PHE H 1 9 PHE HB2 2.660 . 3.520 2.720 2.352 3.014 . 0 0 "[ . 1 . 2]" 1
35 1 9 PHE H 1 9 PHE HB3 2.660 . 3.520 2.667 2.556 2.834 . 0 0 "[ . 1 . 2]" 1
36 1 8 ASN HB3 1 9 PHE H 3.265 . 4.730 4.152 3.364 4.460 . 0 0 "[ . 1 . 2]" 1
37 1 10 ASP H 1 10 ASP HB2 2.620 . 3.440 2.789 2.574 2.991 . 0 0 "[ . 1 . 2]" 1
38 1 10 ASP H 1 10 ASP HB3 2.620 . 3.440 2.741 2.603 2.830 . 0 0 "[ . 1 . 2]" 1
39 1 9 PHE HB2 1 10 ASP H 3.320 . 4.840 4.318 4.176 4.452 . 0 0 "[ . 1 . 2]" 1
40 1 9 PHE HB3 1 10 ASP H 3.320 . 4.840 3.869 3.665 4.120 . 0 0 "[ . 1 . 2]" 1
41 1 9 PHE HA 1 10 ASP H 2.400 . 3.000 2.278 2.155 2.381 . 0 0 "[ . 1 . 2]" 1
42 1 11 CYS H 1 11 CYS HB2 2.815 . 3.830 2.434 2.322 2.543 . 0 0 "[ . 1 . 2]" 1
43 1 11 CYS H 1 11 CYS HB3 2.815 . 3.830 3.559 3.507 3.640 . 0 0 "[ . 1 . 2]" 1
44 1 10 ASP HB3 1 11 CYS H 3.615 . 5.430 4.287 4.199 4.407 . 0 0 "[ . 1 . 2]" 1
45 1 10 ASP HB2 1 11 CYS H 3.615 . 5.430 4.444 4.334 4.582 . 0 0 "[ . 1 . 2]" 1
46 1 10 ASP HA 1 11 CYS H 2.515 . 3.230 2.077 1.992 2.219 . 0 0 "[ . 1 . 2]" 1
47 1 12 ARG H 1 12 ARG HG2 3.080 . 4.360 2.348 1.976 3.957 . 0 0 "[ . 1 . 2]" 1
48 1 12 ARG H 1 12 ARG HG3 3.080 . 4.360 3.699 3.474 3.829 . 0 0 "[ . 1 . 2]" 1
49 1 7 LYS H 1 7 LYS QB 2.695 . 3.590 2.657 2.569 2.781 . 0 0 "[ . 1 . 2]" 1
50 1 11 CYS HB2 1 12 ARG H 3.125 . 4.450 3.086 2.853 3.582 . 0 0 "[ . 1 . 2]" 1
51 1 11 CYS HB3 1 12 ARG H 3.125 . 4.450 3.982 3.869 4.226 . 0 0 "[ . 1 . 2]" 1
52 1 13 ARG H 1 13 ARG HG3 3.265 . 4.930 4.416 4.329 4.512 . 0 0 "[ . 1 . 2]" 1
53 1 13 ARG H 1 13 ARG HG2 3.265 . 4.930 4.458 4.322 4.521 . 0 0 "[ . 1 . 2]" 1
54 1 13 ARG H 1 13 ARG QB 2.350 . 2.900 2.209 2.139 2.263 . 0 0 "[ . 1 . 2]" 1
55 1 12 ARG HG3 1 13 ARG H 3.260 . 4.720 4.701 4.564 4.785 0.065 14 0 "[ . 1 . 2]" 1
56 1 12 ARG HG2 1 13 ARG H 3.260 . 4.720 4.066 3.596 4.565 . 0 0 "[ . 1 . 2]" 1
57 1 12 ARG HB3 1 13 ARG H 2.940 . 4.080 3.521 3.322 3.789 . 0 0 "[ . 1 . 2]" 1
58 1 12 ARG HB2 1 13 ARG H 2.940 . 4.080 2.368 2.155 2.451 . 0 0 "[ . 1 . 2]" 1
59 1 14 SER H 1 14 SER HB3 2.865 . 3.930 3.553 3.514 3.600 . 0 0 "[ . 1 . 2]" 1
60 1 13 ARG QB 1 14 SER H 2.550 . 3.300 2.377 2.150 2.726 . 0 0 "[ . 1 . 2]" 1
61 1 13 ARG HG2 1 14 SER H 3.340 . 4.880 3.660 3.413 3.872 . 0 0 "[ . 1 . 2]" 1
62 1 13 ARG HG3 1 14 SER H 3.340 . 4.880 4.652 4.481 4.784 . 0 0 "[ . 1 . 2]" 1
63 1 14 SER H 1 14 SER HB2 2.865 . 3.930 2.533 2.461 2.640 . 0 0 "[ . 1 . 2]" 1
64 1 15 LEU H 1 15 LEU HB3 2.555 . 3.310 2.509 2.413 2.692 . 0 0 "[ . 1 . 2]" 1
65 1 15 LEU H 1 15 LEU HB2 2.555 . 3.310 2.487 2.310 2.611 . 0 0 "[ . 1 . 2]" 1
66 1 15 LEU H 1 15 LEU QD 3.015 . 4.230 3.693 3.661 3.731 . 0 0 "[ . 1 . 2]" 1
67 1 14 SER HB3 1 15 LEU H 3.155 . 4.510 3.867 3.795 3.965 . 0 0 "[ . 1 . 2]" 1
68 1 14 SER HB2 1 15 LEU H 3.155 . 4.510 2.785 2.594 2.987 . 0 0 "[ . 1 . 2]" 1
69 1 16 ARG H 1 16 ARG HG3 3.080 . 4.360 2.742 2.247 4.331 . 0 0 "[ . 1 . 2]" 1
70 1 16 ARG H 1 16 ARG HG2 3.080 . 4.360 3.456 2.118 4.362 0.002 1 0 "[ . 1 . 2]" 1
71 1 16 ARG H 1 16 ARG QB 2.505 . 3.210 2.373 2.028 2.502 . 0 0 "[ . 1 . 2]" 1
72 1 15 LEU QD 1 16 ARG H 2.910 . 4.020 3.828 3.430 4.018 . 0 0 "[ . 1 . 2]" 1
73 1 15 LEU HB2 1 16 ARG H 2.795 . 3.790 3.776 3.634 3.819 0.029 5 0 "[ . 1 . 2]" 1
74 1 15 LEU HB3 1 16 ARG H 2.795 . 3.790 2.528 2.386 2.657 . 0 0 "[ . 1 . 2]" 1
75 1 17 ASN H 1 17 ASN HB2 2.705 . 3.610 2.450 2.292 2.627 . 0 0 "[ . 1 . 2]" 1
76 1 17 ASN H 1 17 ASN HB3 2.705 . 3.610 3.628 3.576 3.657 0.047 17 0 "[ . 1 . 2]" 1
77 1 16 ARG QB 1 17 ASN H 2.645 . 3.490 2.682 2.440 2.885 . 0 0 "[ . 1 . 2]" 1
78 1 16 ARG HG2 1 17 ASN H 3.495 . 5.190 4.940 4.198 5.191 0.001 20 0 "[ . 1 . 2]" 1
79 1 16 ARG HG3 1 17 ASN H 3.495 . 5.190 4.521 3.639 5.120 . 0 0 "[ . 1 . 2]" 1
80 1 19 ASP H 1 19 ASP HB3 2.825 . 3.850 3.626 3.589 3.665 . 0 0 "[ . 1 . 2]" 1
81 1 19 ASP H 1 19 ASP HB2 2.825 . 3.850 2.474 2.365 2.671 . 0 0 "[ . 1 . 2]" 1
82 1 20 CYS H 1 20 CYS HB2 2.760 . 3.720 2.567 2.327 2.787 . 0 0 "[ . 1 . 2]" 1
83 1 20 CYS H 1 20 CYS HB3 2.760 . 3.720 2.443 2.324 2.629 . 0 0 "[ . 1 . 2]" 1
84 1 19 ASP HB3 1 20 CYS H 3.210 . 4.620 3.679 3.537 3.865 . 0 0 "[ . 1 . 2]" 1
85 1 19 ASP HB2 1 20 CYS H 3.210 . 4.620 2.750 2.421 3.249 . 0 0 "[ . 1 . 2]" 1
86 1 21 ASP H 1 21 ASP HB2 2.900 . 4.000 2.942 2.658 3.129 . 0 0 "[ . 1 . 2]" 1
87 1 20 CYS HB3 1 21 ASP H 3.135 . 4.470 3.314 2.855 3.591 . 0 0 "[ . 1 . 2]" 1
88 1 21 ASP H 1 21 ASP HB3 2.900 . 4.000 2.529 2.342 2.656 . 0 0 "[ . 1 . 2]" 1
89 1 20 CYS HB2 1 21 ASP H 3.135 . 4.470 4.238 4.052 4.371 . 0 0 "[ . 1 . 2]" 1
90 1 22 ASN H 1 22 ASN HB3 2.840 . 3.880 2.471 2.282 2.578 . 0 0 "[ . 1 . 2]" 1
91 1 21 ASP HB2 1 22 ASN H 3.420 . 5.040 4.244 4.055 4.379 . 0 0 "[ . 1 . 2]" 1
92 1 21 ASP HB3 1 22 ASN H 3.420 . 5.040 3.374 3.209 3.551 . 0 0 "[ . 1 . 2]" 1
93 1 22 ASN H 1 22 ASN HB2 2.840 . 3.880 2.690 2.544 2.841 . 0 0 "[ . 1 . 2]" 1
94 1 23 ASP H 1 23 ASP QB 2.685 . 3.570 2.354 2.231 2.566 . 0 0 "[ . 1 . 2]" 1
95 1 22 ASN HB3 1 23 ASP H 3.345 . 4.890 4.213 4.052 4.307 . 0 0 "[ . 1 . 2]" 1
96 1 22 ASN HB2 1 23 ASP H 3.345 . 4.890 4.251 4.093 4.426 . 0 0 "[ . 1 . 2]" 1
97 1 22 ASN HA 1 23 ASP H 2.545 . 3.290 2.102 2.026 2.158 . 0 0 "[ . 1 . 2]" 1
98 1 32 TYR H 1 32 TYR HB2 2.940 . 4.080 2.439 2.376 2.517 . 0 0 "[ . 1 . 2]" 1
99 1 31 TYR H 1 31 TYR HB2 2.860 . 3.920 3.750 3.698 3.806 . 0 0 "[ . 1 . 2]" 1
100 1 23 ASP QB 1 24 ASP H 2.620 . 3.440 2.718 2.453 3.486 0.046 17 0 "[ . 1 . 2]" 1
101 1 33 CYS HA 1 34 PRO HD2 2.765 . 3.730 2.234 2.016 2.550 . 0 0 "[ . 1 . 2]" 1
102 1 33 CYS HA 1 34 PRO HD3 2.765 . 3.730 3.125 2.732 3.733 0.003 2 0 "[ . 1 . 2]" 1
103 1 25 LYS HB3 1 25 LYS HD2 2.935 . 4.070 3.106 2.320 3.812 . 0 0 "[ . 1 . 2]" 1
104 1 5 ASP HA 1 33 CYS HA 2.795 . 3.790 2.239 1.935 2.860 . 0 0 "[ . 1 . 2]" 1
105 1 5 ASP HA 1 35 VAL H 3.150 . 4.500 3.695 3.578 3.916 . 0 0 "[ . 1 . 2]" 1
106 1 34 PRO HD2 1 35 VAL H 3.200 . 4.600 2.774 2.475 3.204 . 0 0 "[ . 1 . 2]" 1
107 1 34 PRO HD3 1 35 VAL H 3.200 . 4.600 3.882 3.726 4.098 . 0 0 "[ . 1 . 2]" 1
108 1 34 PRO HG3 1 35 VAL H 2.870 . 3.940 3.993 3.968 4.012 0.072 10 0 "[ . 1 . 2]" 1
109 1 34 PRO HG2 1 35 VAL H 2.870 . 3.940 2.496 2.397 2.561 . 0 0 "[ . 1 . 2]" 1
110 1 19 ASP H 1 20 CYS H 2.810 . 3.820 2.485 2.331 2.661 . 0 0 "[ . 1 . 2]" 1
111 1 18 GLY H 1 19 ASP H 2.580 . 3.360 2.037 1.828 2.313 . 0 0 "[ . 1 . 2]" 1
112 1 20 CYS H 1 21 ASP H 2.680 . 3.560 2.513 2.308 2.728 . 0 0 "[ . 1 . 2]" 1
113 1 18 GLY HA3 1 21 ASP H 3.380 . 4.960 4.245 4.000 4.496 . 0 0 "[ . 1 . 2]" 1
114 1 18 GLY HA2 1 21 ASP H 3.380 . 4.960 3.331 3.036 3.533 . 0 0 "[ . 1 . 2]" 1
115 1 21 ASP H 1 22 ASN H 2.850 . 3.900 1.988 1.803 2.139 . 0 0 "[ . 1 . 2]" 1
116 1 3 CYS QB 1 4 ALA H 2.745 . 3.690 3.421 2.730 3.835 0.145 13 0 "[ . 1 . 2]" 1
117 1 23 ASP H 1 24 ASP H 3.020 . 4.240 2.794 2.631 2.971 . 0 0 "[ . 1 . 2]" 1
118 1 24 ASP H 1 25 LYS H 2.550 . 3.300 2.615 2.386 2.786 . 0 0 "[ . 1 . 2]" 1
119 1 25 LYS H 1 25 LYS HB2 2.780 . 3.760 2.476 2.266 2.641 . 0 0 "[ . 1 . 2]" 1
120 1 25 LYS H 1 25 LYS HB3 2.780 . 3.760 3.640 3.533 3.746 . 0 0 "[ . 1 . 2]" 1
121 1 25 LYS H 1 25 LYS HD2 3.185 . 4.570 3.937 2.598 4.657 0.087 7 0 "[ . 1 . 2]" 1
122 1 25 LYS H 1 25 LYS HD3 3.185 . 4.570 3.832 2.909 4.689 0.119 19 0 "[ . 1 . 2]" 1
123 1 25 LYS H 1 25 LYS QG 2.730 . 3.660 2.859 2.287 3.764 0.104 12 0 "[ . 1 . 2]" 1
124 1 29 MET H 1 29 MET QG 3.015 . 4.230 2.536 2.346 2.755 . 0 0 "[ . 1 . 2]" 1
125 1 28 GLU H 1 28 GLU HB3 2.825 . 3.850 3.131 2.382 3.600 . 0 0 "[ . 1 . 2]" 1
126 1 28 GLU H 1 28 GLU HB2 2.825 . 3.850 2.469 2.244 2.570 . 0 0 "[ . 1 . 2]" 1
127 1 28 GLU H 1 28 GLU HG2 3.365 . 4.930 3.526 1.932 4.535 . 0 0 "[ . 1 . 2]" 1
128 1 26 LEU H 1 26 LEU MD1 3.650 . 5.500 3.756 3.650 3.855 . 0 0 "[ . 1 . 2]" 1
129 1 26 LEU H 1 26 LEU MD2 3.650 . 5.500 3.440 3.234 3.648 . 0 0 "[ . 1 . 2]" 1
130 1 3 CYS H 1 3 CYS QB 2.695 . 3.590 2.610 2.248 2.767 . 0 0 "[ . 1 . 2]" 1
131 1 3 CYS HA 1 4 ALA H 2.635 . 3.470 2.132 2.023 2.322 . 0 0 "[ . 1 . 2]" 1
132 1 2 HIS HB2 1 3 CYS H 3.315 . 4.830 4.188 3.409 4.421 . 0 0 "[ . 1 . 2]" 1
133 1 30 GLY H 1 31 TYR H 2.890 . 3.980 2.599 2.493 2.694 . 0 0 "[ . 1 . 2]" 1
134 1 31 TYR HA 1 31 TYR QE 3.650 . 5.500 5.639 5.620 5.672 0.172 7 0 "[ . 1 . 2]" 1
135 1 31 TYR HA 1 31 TYR QD 2.835 . 3.870 3.723 3.681 3.752 . 0 0 "[ . 1 . 2]" 1
136 1 31 TYR H 1 31 TYR HB3 2.860 . 3.920 3.053 2.781 3.201 . 0 0 "[ . 1 . 2]" 1
137 1 31 TYR HB2 1 32 TYR H 2.910 . 4.020 3.782 3.698 3.884 . 0 0 "[ . 1 . 2]" 1
138 1 31 TYR HB3 1 32 TYR H 2.910 . 4.020 4.107 4.058 4.131 0.111 11 0 "[ . 1 . 2]" 1
139 1 31 TYR H 1 32 TYR H 2.755 . 3.710 2.215 2.067 2.477 . 0 0 "[ . 1 . 2]" 1
140 1 32 TYR HA 1 32 TYR QD 2.645 . 3.490 2.259 2.010 2.654 . 0 0 "[ . 1 . 2]" 1
141 1 32 TYR H 1 32 TYR HB3 2.940 . 4.080 3.668 3.625 3.712 . 0 0 "[ . 1 . 2]" 1
142 1 32 TYR H 1 33 CYS H 2.730 . 3.660 2.797 2.543 2.950 . 0 0 "[ . 1 . 2]" 1
143 1 32 TYR HB3 1 33 CYS H 3.080 . 4.360 3.409 3.130 3.791 . 0 0 "[ . 1 . 2]" 1
144 1 32 TYR HB2 1 33 CYS H 3.080 . 4.360 2.874 2.649 3.093 . 0 0 "[ . 1 . 2]" 1
145 1 29 MET HA 1 32 TYR H 3.295 . 4.790 3.321 2.865 3.602 . 0 0 "[ . 1 . 2]" 1
146 1 28 GLU H 1 29 MET H 2.905 . 4.010 2.516 2.430 2.641 . 0 0 "[ . 1 . 2]" 1
147 1 29 MET H 1 30 GLY H 2.975 . 4.150 2.330 2.226 2.475 . 0 0 "[ . 1 . 2]" 1
148 1 29 MET HA 1 33 CYS H 2.825 . 3.850 2.842 2.403 3.321 . 0 0 "[ . 1 . 2]" 1
149 1 29 MET HB2 1 30 GLY H 3.135 . 4.470 3.039 2.903 3.315 . 0 0 "[ . 1 . 2]" 1
150 1 28 GLU H 1 28 GLU HG3 3.365 . 4.930 3.605 2.133 4.468 . 0 0 "[ . 1 . 2]" 1
151 1 28 GLU HB2 1 29 MET H 3.110 . 4.420 3.209 2.598 4.013 . 0 0 "[ . 1 . 2]" 1
152 1 28 GLU HB3 1 29 MET H 3.110 . 4.420 3.343 2.585 3.841 . 0 0 "[ . 1 . 2]" 1
153 1 27 LEU H 1 27 LEU HG 2.920 . 4.040 4.179 4.011 4.217 0.177 11 0 "[ . 1 . 2]" 1
154 1 26 LEU HB2 1 27 LEU H 3.075 . 4.350 2.878 2.529 3.146 . 0 0 "[ . 1 . 2]" 1
155 1 27 LEU HB2 1 28 GLU H 3.330 . 4.860 3.582 2.578 3.812 . 0 0 "[ . 1 . 2]" 1
156 1 27 LEU HG 1 28 GLU H 3.650 . 5.500 3.923 3.115 4.948 . 0 0 "[ . 1 . 2]" 1
157 1 27 LEU HB3 1 28 GLU H 3.330 . 4.860 2.402 2.181 3.593 . 0 0 "[ . 1 . 2]" 1
158 1 27 LEU H 1 28 GLU H 2.900 . 4.000 2.643 2.434 2.764 . 0 0 "[ . 1 . 2]" 1
159 1 26 LEU H 1 27 LEU H 2.955 . 4.110 2.976 2.808 3.174 . 0 0 "[ . 1 . 2]" 1
160 1 25 LYS H 1 26 LEU H 2.570 . 3.340 2.282 2.012 2.446 . 0 0 "[ . 1 . 2]" 1
161 1 25 LYS HB2 1 26 LEU H 3.550 . 5.300 3.527 3.267 3.883 . 0 0 "[ . 1 . 2]" 1
162 1 25 LYS HB3 1 26 LEU H 3.550 . 5.300 4.207 3.946 4.382 . 0 0 "[ . 1 . 2]" 1
163 1 3 CYS H 1 4 ALA H 3.345 . 4.890 4.295 3.899 4.592 . 0 0 "[ . 1 . 2]" 1
164 1 1 GLU QG 1 2 HIS H 2.750 . 3.700 3.202 2.382 3.714 0.014 11 0 "[ . 1 . 2]" 1
165 1 1 GLU QB 1 2 HIS H 2.955 . 4.110 3.103 1.974 3.980 . 0 0 "[ . 1 . 2]" 1
166 1 38 GLY H 1 39 PHE H 2.815 . 3.830 2.671 2.328 2.803 . 0 0 "[ . 1 . 2]" 1
167 1 7 LYS H 1 7 LYS QE 3.085 . 4.370 3.801 2.903 4.470 0.100 17 0 "[ . 1 . 2]" 1
168 1 7 LYS HA 1 7 LYS QE 3.245 . 4.690 4.284 4.098 4.474 . 0 0 "[ . 1 . 2]" 1
169 1 7 LYS HA 1 7 LYS QD 3.055 . 4.310 4.367 3.897 4.412 0.102 10 0 "[ . 1 . 2]" 1
170 1 7 LYS HA 1 7 LYS QG 2.860 . 3.920 3.343 3.310 3.494 . 0 0 "[ . 1 . 2]" 1
171 1 7 LYS QB 1 7 LYS QE 2.845 . 3.890 2.003 1.923 2.134 . 0 0 "[ . 1 . 2]" 1
172 1 7 LYS QB 1 7 LYS QD 2.845 . 3.890 2.244 2.170 2.717 . 0 0 "[ . 1 . 2]" 1
173 1 12 ARG HA 1 12 ARG HG2 3.000 . 4.200 3.256 3.071 3.794 . 0 0 "[ . 1 . 2]" 1
174 1 12 ARG HA 1 12 ARG HG3 3.000 . 4.200 3.727 2.621 3.901 . 0 0 "[ . 1 . 2]" 1
175 1 13 ARG HA 1 13 ARG HG2 2.840 . 3.880 3.114 2.858 3.405 . 0 0 "[ . 1 . 2]" 1
176 1 13 ARG HA 1 13 ARG HG3 2.840 . 3.880 2.607 2.516 2.717 . 0 0 "[ . 1 . 2]" 1
177 1 15 LEU HA 1 15 LEU QD 2.505 . 3.210 2.053 1.953 2.145 . 0 0 "[ . 1 . 2]" 1
178 1 15 LEU HB3 1 15 LEU QD 2.510 . 3.220 2.267 2.223 2.359 . 0 0 "[ . 1 . 2]" 1
179 1 15 LEU HB2 1 15 LEU QD 2.510 . 3.220 2.150 2.105 2.366 . 0 0 "[ . 1 . 2]" 1
180 1 16 ARG HA 1 16 ARG HG2 2.965 . 4.130 2.705 2.360 3.783 . 0 0 "[ . 1 . 2]" 1
181 1 16 ARG HA 1 16 ARG HG3 2.965 . 4.130 3.128 2.858 3.793 . 0 0 "[ . 1 . 2]" 1
182 1 25 LYS HA 1 25 LYS HD2 3.610 . 5.420 3.277 1.995 4.902 . 0 0 "[ . 1 . 2]" 1
183 1 25 LYS HA 1 25 LYS HD3 3.610 . 5.420 3.413 2.005 4.537 . 0 0 "[ . 1 . 2]" 1
184 1 25 LYS HB2 1 25 LYS HD2 2.935 . 4.070 3.238 2.425 3.717 . 0 0 "[ . 1 . 2]" 1
185 1 25 LYS HB3 1 25 LYS HD3 2.935 . 4.070 3.146 2.309 3.742 . 0 0 "[ . 1 . 2]" 1
186 1 25 LYS HB2 1 25 LYS HD3 2.935 . 4.070 3.079 2.259 4.155 0.085 4 0 "[ . 1 . 2]" 1
187 1 27 LEU HA 1 27 LEU HG 2.820 . 3.840 3.289 2.856 3.794 . 0 0 "[ . 1 . 2]" 1
188 1 27 LEU HA 1 27 LEU MD1 3.130 . 4.460 2.518 2.099 2.990 . 0 0 "[ . 1 . 2]" 1
189 1 27 LEU HA 1 27 LEU MD2 3.130 . 4.460 3.100 1.969 3.925 . 0 0 "[ . 1 . 2]" 1
190 1 28 GLU HA 1 28 GLU HG3 2.965 . 4.130 3.025 2.531 3.858 . 0 0 "[ . 1 . 2]" 1
191 1 28 GLU HA 1 28 GLU HG2 2.965 . 4.130 3.092 2.489 3.779 . 0 0 "[ . 1 . 2]" 1
192 1 29 MET HA 1 29 MET QG 2.900 . 4.000 2.938 2.736 3.049 . 0 0 "[ . 1 . 2]" 1
193 1 11 CYS HB2 1 33 CYS HA 3.650 . 5.500 5.121 4.300 5.573 0.073 1 0 "[ . 1 . 2]" 1
194 1 35 VAL HA 1 35 VAL QG 2.330 . 2.860 2.094 2.074 2.122 . 0 0 "[ . 1 . 2]" 1
195 1 36 THR HA 1 36 THR MG 2.635 . 3.470 2.374 2.318 2.489 . 0 0 "[ . 1 . 2]" 1
196 1 2 HIS HB3 1 3 CYS H 3.315 . 4.830 3.877 3.226 4.350 . 0 0 "[ . 1 . 2]" 1
197 1 6 GLU H 1 6 GLU HG2 3.145 . 4.490 4.386 3.953 4.519 0.029 16 0 "[ . 1 . 2]" 1
198 1 6 GLU HG2 1 7 LYS H 3.280 . 4.760 4.020 3.276 4.576 . 0 0 "[ . 1 . 2]" 1
199 1 8 ASN HB2 1 9 PHE H 3.265 . 4.730 3.587 2.743 4.377 . 0 0 "[ . 1 . 2]" 1
200 1 12 ARG H 1 12 ARG QD 3.335 . 4.870 3.211 1.835 4.183 . 0 0 "[ . 1 . 2]" 1
201 1 12 ARG HB2 1 12 ARG HE 3.330 . 4.860 4.322 3.587 4.780 . 0 0 "[ . 1 . 2]" 1
202 1 12 ARG HB3 1 12 ARG HE 3.330 . 4.860 3.810 2.072 4.652 . 0 0 "[ . 1 . 2]" 1
203 1 13 ARG QB 1 13 ARG QD 2.625 . 3.450 2.304 2.244 2.369 . 0 0 "[ . 1 . 2]" 1
204 1 13 ARG QB 1 13 ARG HE 2.875 . 3.950 2.260 1.976 2.670 . 0 0 "[ . 1 . 2]" 1
205 1 16 ARG QB 1 16 ARG HE 3.175 . 4.550 2.702 1.878 3.991 . 0 0 "[ . 1 . 2]" 1
206 1 16 ARG QB 1 16 ARG QD 2.660 . 3.520 2.358 2.077 2.826 . 0 0 "[ . 1 . 2]" 1
207 1 25 LYS HE3 1 25 LYS QG 2.990 . 4.180 2.645 2.227 3.481 . 0 0 "[ . 1 . 2]" 1
208 1 25 LYS HE2 1 25 LYS QG 2.990 . 4.180 2.480 2.231 3.246 . 0 0 "[ . 1 . 2]" 1
209 1 26 LEU HB3 1 27 LEU H 3.075 . 4.350 3.614 3.334 3.811 . 0 0 "[ . 1 . 2]" 1
210 1 29 MET HA 1 29 MET ME 2.530 . 3.260 2.207 1.838 2.602 . 0 0 "[ . 1 . 2]" 1
211 1 29 MET ME 1 29 MET QG 2.665 . 3.530 2.468 2.336 2.538 . 0 0 "[ . 1 . 2]" 1
212 1 32 TYR HA 1 32 TYR QE 3.070 . 4.340 4.234 4.086 4.361 0.021 17 0 "[ . 1 . 2]" 1
213 1 31 TYR QD 1 32 TYR QE 3.415 . 5.030 3.989 3.779 4.455 . 0 0 "[ . 1 . 2]" 1
214 1 31 TYR QD 1 32 TYR QD 3.540 . 5.280 3.666 3.501 4.055 . 0 0 "[ . 1 . 2]" 1
215 1 33 CYS HA 1 36 THR HB 3.180 . 4.560 4.129 3.712 4.476 . 0 0 "[ . 1 . 2]" 1
216 1 36 THR H 1 37 CYS H 3.010 . 4.220 2.797 2.696 3.021 . 0 0 "[ . 1 . 2]" 1
217 1 39 PHE HA 1 39 PHE QD 2.825 . 3.850 2.930 2.251 3.165 . 0 0 "[ . 1 . 2]" 1
218 1 13 ARG HE 1 14 SER H 3.650 . 5.500 4.690 3.651 5.549 0.049 1 0 "[ . 1 . 2]" 1
219 1 12 ARG HB2 1 12 ARG QD 2.880 . 3.960 3.316 2.293 3.505 . 0 0 "[ . 1 . 2]" 1
220 1 12 ARG HB3 1 12 ARG QD 2.880 . 3.960 2.657 2.340 3.294 . 0 0 "[ . 1 . 2]" 1
221 1 27 LEU MD2 1 29 MET H 3.650 . 5.500 5.544 5.106 5.614 0.114 14 0 "[ . 1 . 2]" 1
222 1 27 LEU MD1 1 29 MET H 3.650 . 5.500 5.225 4.888 5.501 0.001 5 0 "[ . 1 . 2]" 1
223 1 6 GLU H 1 32 TYR HA 3.040 . 4.280 3.515 3.145 3.947 . 0 0 "[ . 1 . 2]" 1
224 1 34 PRO HA 1 39 PHE H 3.165 . 4.530 3.630 3.448 3.916 . 0 0 "[ . 1 . 2]" 1
225 1 6 GLU HA 1 8 ASN H 3.650 . 5.500 3.892 3.523 4.287 . 0 0 "[ . 1 . 2]" 1
226 1 33 CYS H 1 34 PRO HD3 2.960 . 4.120 3.091 2.820 3.368 . 0 0 "[ . 1 . 2]" 1
227 1 12 ARG HA 1 15 LEU H 2.930 . 4.060 3.495 3.262 3.755 . 0 0 "[ . 1 . 2]" 1
228 1 14 SER HA 1 19 ASP H 2.930 . 4.060 3.562 3.304 3.831 . 0 0 "[ . 1 . 2]" 1
229 1 3 CYS H 1 4 ALA MB 3.490 . 5.180 4.702 4.297 5.029 . 0 0 "[ . 1 . 2]" 1
230 1 1 GLU QG 1 3 CYS H 2.990 . 4.180 4.036 3.352 4.322 0.142 15 0 "[ . 1 . 2]" 1
231 1 1 GLU QB 1 3 CYS H 3.435 . 5.070 5.052 4.737 5.185 0.115 15 0 "[ . 1 . 2]" 1
232 1 5 ASP H 1 35 VAL QG 2.585 . 3.370 2.597 2.470 2.747 . 0 0 "[ . 1 . 2]" 1
233 1 12 ARG H 1 36 THR MG 3.465 . 5.130 4.240 3.895 4.703 . 0 0 "[ . 1 . 2]" 1
234 1 5 ASP H 1 35 VAL HB 2.905 . 4.010 3.213 2.900 3.388 . 0 0 "[ . 1 . 2]" 1
235 1 11 CYS H 1 36 THR MG 3.650 . 5.500 4.916 4.508 5.275 . 0 0 "[ . 1 . 2]" 1
236 1 29 MET HB3 1 30 GLY H 3.135 . 4.470 3.895 3.726 4.040 . 0 0 "[ . 1 . 2]" 1
237 1 5 ASP H 1 35 VAL HA 3.650 . 5.500 5.579 5.543 5.627 0.127 5 0 "[ . 1 . 2]" 1
238 1 9 PHE HA 1 11 CYS H 3.630 . 5.460 5.373 5.067 5.501 0.041 4 0 "[ . 1 . 2]" 1
239 1 17 ASN HA 1 19 ASP H 3.325 . 4.850 4.676 4.512 4.893 0.043 12 0 "[ . 1 . 2]" 1
240 1 6 GLU H 1 33 CYS HA 3.150 . 4.500 3.171 2.857 3.525 . 0 0 "[ . 1 . 2]" 1
241 1 6 GLU H 1 32 TYR QD 3.650 . 5.500 4.195 3.949 4.316 . 0 0 "[ . 1 . 2]" 1
242 1 32 TYR H 1 32 TYR QD 2.930 . 4.060 3.316 2.938 3.525 . 0 0 "[ . 1 . 2]" 1
243 1 31 TYR QD 1 32 TYR H 3.385 . 4.970 3.155 2.866 3.490 . 0 0 "[ . 1 . 2]" 1
244 1 35 VAL H 1 36 THR H 2.600 . 3.400 2.358 2.247 2.448 . 0 0 "[ . 1 . 2]" 1
245 1 8 ASN H 1 9 PHE H 2.735 . 3.670 2.388 2.133 2.674 . 0 0 "[ . 1 . 2]" 1
246 1 12 ARG H 1 13 ARG H 2.620 . 3.440 2.531 2.396 2.694 . 0 0 "[ . 1 . 2]" 1
247 1 39 PHE H 1 39 PHE QD 3.320 . 4.840 2.517 2.213 3.266 . 0 0 "[ . 1 . 2]" 1
248 1 12 ARG H 1 14 SER H 3.510 . 5.220 3.953 3.609 4.377 . 0 0 "[ . 1 . 2]" 1
249 1 24 ASP H 1 26 LEU H 3.355 . 4.910 3.990 3.816 4.171 . 0 0 "[ . 1 . 2]" 1
250 1 23 ASP H 1 25 LYS H 3.650 . 5.500 4.188 4.076 4.361 . 0 0 "[ . 1 . 2]" 1
251 1 5 ASP H 1 6 GLU H 3.650 . 5.500 4.604 4.541 4.650 . 0 0 "[ . 1 . 2]" 1
252 1 11 CYS H 1 12 ARG H 2.865 . 3.930 2.554 2.409 2.695 . 0 0 "[ . 1 . 2]" 1
253 1 17 ASN H 1 19 ASP H 3.390 . 4.980 3.883 3.674 4.073 . 0 0 "[ . 1 . 2]" 1
254 1 14 SER H 1 15 LEU H 2.735 . 3.670 2.718 2.633 2.839 . 0 0 "[ . 1 . 2]" 1
255 1 17 ASN H 1 18 GLY H 2.685 . 3.570 2.496 2.348 2.604 . 0 0 "[ . 1 . 2]" 1
256 1 16 ARG H 1 17 ASN H 2.845 . 3.890 2.625 2.399 2.872 . 0 0 "[ . 1 . 2]" 1
257 1 13 ARG H 1 15 LEU H 3.570 . 5.340 4.097 4.003 4.215 . 0 0 "[ . 1 . 2]" 1
258 1 18 GLY H 1 20 CYS H 3.650 . 5.500 3.448 3.209 3.785 . 0 0 "[ . 1 . 2]" 1
259 1 35 VAL H 1 37 CYS H 3.650 . 5.500 3.864 3.694 4.190 . 0 0 "[ . 1 . 2]" 1
260 1 13 ARG H 1 14 SER H 2.780 . 3.760 2.767 2.668 2.971 . 0 0 "[ . 1 . 2]" 1
261 1 9 PHE QD 1 10 ASP H 3.110 . 4.420 3.392 1.955 3.736 . 0 0 "[ . 1 . 2]" 1
262 1 11 CYS HA 1 15 LEU H 3.160 . 4.520 4.000 3.672 4.263 . 0 0 "[ . 1 . 2]" 1
263 1 34 PRO HA 1 37 CYS H 3.195 . 4.590 4.081 3.441 4.476 . 0 0 "[ . 1 . 2]" 1
264 1 13 ARG HA 1 17 ASN H 3.330 . 4.860 4.000 3.778 4.232 . 0 0 "[ . 1 . 2]" 1
265 1 13 ARG HA 1 16 ARG H 2.800 . 3.800 3.483 3.180 3.834 0.034 20 0 "[ . 1 . 2]" 1
266 1 14 SER HA 1 17 ASN H 2.930 . 4.060 3.491 3.258 3.803 . 0 0 "[ . 1 . 2]" 1
267 1 4 ALA HA 1 35 VAL H 3.445 . 5.090 4.475 4.098 4.999 . 0 0 "[ . 1 . 2]" 1
268 1 12 ARG HA 1 16 ARG H 3.140 . 4.480 4.129 3.917 4.357 . 0 0 "[ . 1 . 2]" 1
269 1 34 PRO HA 1 38 GLY H 3.600 . 5.400 4.898 4.683 5.192 . 0 0 "[ . 1 . 2]" 1
270 1 12 ARG HA 1 14 SER H 3.645 . 5.490 4.556 4.336 4.863 . 0 0 "[ . 1 . 2]" 1
271 1 11 CYS HA 1 14 SER H 3.095 . 4.390 3.387 2.673 3.763 . 0 0 "[ . 1 . 2]" 1
272 1 10 ASP HA 1 13 ARG H 3.400 . 5.000 4.452 4.278 4.631 . 0 0 "[ . 1 . 2]" 1
273 1 15 LEU HA 1 18 GLY H 3.090 . 4.380 3.626 3.389 3.823 . 0 0 "[ . 1 . 2]" 1
274 1 16 ARG QD 1 17 ASN H 3.575 . 5.350 4.865 4.099 5.373 0.023 9 0 "[ . 1 . 2]" 1
275 1 29 MET ME 1 30 GLY H 3.280 . 4.760 4.771 4.564 4.859 0.099 1 0 "[ . 1 . 2]" 1
276 1 15 LEU H 1 36 THR MG 3.000 . 4.200 3.906 3.587 4.204 0.004 16 0 "[ . 1 . 2]" 1
277 1 16 ARG H 1 36 THR MG 3.610 . 5.420 5.300 5.022 5.459 0.039 1 0 "[ . 1 . 2]" 1
278 1 36 THR MG 1 38 GLY H 3.650 . 5.500 4.748 4.541 4.977 . 0 0 "[ . 1 . 2]" 1
279 1 35 VAL QG 1 38 GLY H 3.195 . 4.590 4.210 4.061 4.396 . 0 0 "[ . 1 . 2]" 1
280 1 14 SER H 1 36 THR MG 3.650 . 5.500 5.349 5.016 5.537 0.037 20 0 "[ . 1 . 2]" 1
281 1 15 LEU QD 1 17 ASN H 3.470 . 5.140 5.149 4.814 5.226 0.086 11 0 "[ . 1 . 2]" 1
282 1 13 ARG HG3 1 17 ASN H 3.650 . 5.500 5.004 4.540 5.312 . 0 0 "[ . 1 . 2]" 1
283 1 13 ARG HG2 1 17 ASN H 3.650 . 5.500 4.430 4.069 4.693 . 0 0 "[ . 1 . 2]" 1
284 1 15 LEU QD 1 37 CYS H 3.165 . 4.530 4.538 4.146 4.627 0.097 6 0 "[ . 1 . 2]" 1
285 1 15 LEU QD 1 19 ASP H 3.525 . 5.250 5.236 4.843 5.318 0.068 13 0 "[ . 1 . 2]" 1
286 1 15 LEU QD 1 20 CYS H 3.270 . 4.740 3.961 3.737 4.107 . 0 0 "[ . 1 . 2]" 1
287 1 33 CYS H 1 34 PRO HD2 2.960 . 4.120 3.810 3.190 4.120 . 10 0 "[ . 1 . 2]" 1
288 1 20 CYS H 1 21 ASP HA 3.650 . 5.500 5.123 4.931 5.354 . 0 0 "[ . 1 . 2]" 1
289 1 5 ASP HA 1 33 CYS H 3.650 . 5.500 4.646 4.470 4.917 . 0 0 "[ . 1 . 2]" 1
290 1 7 LYS HA 1 9 PHE H 3.060 . 4.320 3.663 3.172 4.346 0.026 6 0 "[ . 1 . 2]" 1
291 1 33 CYS HA 1 35 VAL H 3.285 . 4.770 3.341 3.223 3.526 . 0 0 "[ . 1 . 2]" 1
292 1 9 PHE H 1 9 PHE QD 3.490 . 5.180 4.199 4.047 4.301 . 0 0 "[ . 1 . 2]" 1
293 1 20 CYS H 1 22 ASN H 3.650 . 5.500 3.868 3.664 4.035 . 0 0 "[ . 1 . 2]" 1
294 1 26 LEU H 1 28 GLU H 3.650 . 5.500 4.368 4.103 4.546 . 0 0 "[ . 1 . 2]" 1
295 1 15 LEU QD 1 18 GLY H 3.650 . 5.500 4.585 4.255 4.826 . 0 0 "[ . 1 . 2]" 1
296 1 37 CYS HB2 1 38 GLY H 3.650 . 5.500 3.654 3.192 3.855 . 0 0 "[ . 1 . 2]" 1
297 1 13 ARG QD 1 14 SER H 3.650 . 5.500 4.654 3.923 5.211 . 0 0 "[ . 1 . 2]" 1
298 1 37 CYS HB2 1 39 PHE QE 3.170 . 4.540 2.020 1.896 2.926 . 0 0 "[ . 1 . 2]" 1
299 1 37 CYS HB3 1 39 PHE QE 3.170 . 4.540 2.682 2.215 3.396 . 0 0 "[ . 1 . 2]" 1
300 1 34 PRO HB2 1 39 PHE QD 3.090 . 4.380 3.933 2.600 4.167 . 0 0 "[ . 1 . 2]" 1
301 1 37 CYS HB2 1 39 PHE QD 3.145 . 4.490 2.614 2.304 3.287 . 0 0 "[ . 1 . 2]" 1
302 1 34 PRO HB3 1 39 PHE QD 3.090 . 4.380 3.792 2.400 3.941 . 0 0 "[ . 1 . 2]" 1
303 1 37 CYS HB3 1 39 PHE QD 3.145 . 4.490 3.841 3.489 4.456 . 0 0 "[ . 1 . 2]" 1
304 1 25 LYS QG 1 26 LEU H 3.650 . 5.500 4.482 4.020 4.966 . 0 0 "[ . 1 . 2]" 1
305 1 26 LEU H 1 29 MET QG 3.300 . 4.800 4.282 3.791 4.827 0.027 7 0 "[ . 1 . 2]" 1
306 1 30 GLY HA2 1 39 PHE QE 3.350 . 4.900 2.754 2.148 3.358 . 0 0 "[ . 1 . 2]" 1
307 1 30 GLY HA3 1 39 PHE QE 3.350 . 4.900 3.660 3.415 3.897 . 0 0 "[ . 1 . 2]" 1
308 1 13 ARG HA 1 13 ARG HE 3.410 . 5.020 4.560 3.749 5.025 0.005 8 0 "[ . 1 . 2]" 1
309 1 13 ARG HA 1 16 ARG HE 3.535 . 5.270 4.645 2.434 5.317 0.047 12 0 "[ . 1 . 2]" 1
310 1 35 VAL HA 1 39 PHE QD 3.535 . 5.270 4.766 4.530 5.073 . 0 0 "[ . 1 . 2]" 1
311 1 30 GLY HA3 1 39 PHE QD 3.050 . 4.300 4.322 4.044 4.394 0.094 12 0 "[ . 1 . 2]" 1
312 1 30 GLY HA2 1 39 PHE QD 3.050 . 4.300 3.214 2.716 3.452 . 0 0 "[ . 1 . 2]" 1
313 1 34 PRO HA 1 39 PHE QD 2.665 . 3.530 1.888 1.813 2.012 . 0 0 "[ . 1 . 2]" 1
314 1 9 PHE HA 1 9 PHE QE 2.995 . 4.190 4.323 4.288 4.341 0.151 10 0 "[ . 1 . 2]" 1
315 1 9 PHE QE 1 11 CYS HA 2.985 . 4.170 3.378 3.082 3.665 . 0 0 "[ . 1 . 2]" 1
316 1 34 PRO HA 1 39 PHE QE 3.085 . 4.370 3.467 2.740 3.682 . 0 0 "[ . 1 . 2]" 1
317 1 20 CYS HA 1 22 ASN H 3.295 . 4.790 3.892 3.531 4.218 . 0 0 "[ . 1 . 2]" 1
318 1 19 ASP HA 1 22 ASN H 3.210 . 4.620 3.364 3.085 3.714 . 0 0 "[ . 1 . 2]" 1
319 1 2 HIS HA 1 2 HIS HD2 3.365 . 4.930 3.551 2.694 4.559 . 0 0 "[ . 1 . 2]" 1
320 1 9 PHE HA 1 9 PHE QD 2.665 . 3.530 2.541 2.324 2.760 . 0 0 "[ . 1 . 2]" 1
321 1 9 PHE QD 1 11 CYS HA 2.910 . 4.020 3.154 2.699 3.551 . 0 0 "[ . 1 . 2]" 1
322 1 9 PHE QD 1 10 ASP HA 3.340 . 4.880 4.452 3.792 4.857 . 0 0 "[ . 1 . 2]" 1
323 1 29 MET HA 1 32 TYR QD 3.550 . 5.300 3.802 3.256 4.405 . 0 0 "[ . 1 . 2]" 1
324 1 24 ASP HA 1 26 LEU H 3.650 . 5.500 3.974 3.703 4.252 . 0 0 "[ . 1 . 2]" 1
325 1 11 CYS HB3 1 33 CYS HA 3.650 . 5.500 4.432 3.799 5.516 0.016 10 0 "[ . 1 . 2]" 1
326 1 33 CYS HA 1 35 VAL QG 3.460 . 5.120 4.532 4.228 4.800 . 0 0 "[ . 1 . 2]" 1
327 1 27 LEU MD1 1 31 TYR QD 3.385 . 4.970 3.268 2.679 4.145 . 0 0 "[ . 1 . 2]" 1
328 1 27 LEU MD1 1 31 TYR QE 3.515 . 5.230 2.889 1.905 5.046 . 0 0 "[ . 1 . 2]" 1
329 1 27 LEU HB3 1 31 TYR QE 3.555 . 5.310 4.205 3.141 4.537 . 0 0 "[ . 1 . 2]" 1
330 1 27 LEU HB2 1 31 TYR QE 3.555 . 5.310 5.170 3.240 5.378 0.068 11 0 "[ . 1 . 2]" 1
331 1 27 LEU MD2 1 31 TYR QE 3.515 . 5.230 3.653 2.816 4.933 . 0 0 "[ . 1 . 2]" 1
332 1 27 LEU MD2 1 31 TYR QD 3.385 . 4.970 4.498 4.094 5.149 0.179 7 0 "[ . 1 . 2]" 1
333 1 28 GLU HA 1 31 TYR QD 3.180 . 4.560 3.587 3.240 4.026 . 0 0 "[ . 1 . 2]" 1
334 1 28 GLU HA 1 31 TYR QE 3.385 . 4.970 2.575 2.213 2.956 . 0 0 "[ . 1 . 2]" 1
335 1 31 TYR QD 1 32 TYR HA 3.370 . 4.940 3.540 3.252 3.941 . 0 0 "[ . 1 . 2]" 1
336 1 6 GLU H 1 7 LYS H 3.650 . 5.500 4.538 4.457 4.600 . 0 0 "[ . 1 . 2]" 1
337 1 7 LYS H 1 9 PHE H 3.640 . 5.480 3.884 3.652 4.122 . 0 0 "[ . 1 . 2]" 1
338 1 14 SER H 1 16 ARG H 3.650 . 5.500 4.220 4.053 4.389 . 0 0 "[ . 1 . 2]" 1
339 1 13 ARG H 1 16 ARG H 3.650 . 5.500 4.709 4.613 4.877 . 0 0 "[ . 1 . 2]" 1
340 1 9 PHE QD 1 11 CYS H 3.195 . 4.590 3.789 3.446 4.113 . 0 0 "[ . 1 . 2]" 1
341 1 36 THR HA 1 38 GLY H 3.650 . 5.500 3.857 3.684 4.099 . 0 0 "[ . 1 . 2]" 1
342 1 33 CYS HA 1 37 CYS H 3.650 . 5.500 4.776 4.385 5.173 . 0 0 "[ . 1 . 2]" 1
343 1 21 ASP H 1 22 ASN HA 3.650 . 5.500 4.552 4.430 4.693 . 0 0 "[ . 1 . 2]" 1
344 1 35 VAL QG 1 39 PHE QD 3.375 . 4.950 5.095 5.022 5.137 0.187 9 0 "[ . 1 . 2]" 1
345 1 5 ASP HA 1 34 PRO HD2 2.895 . 3.990 1.942 1.816 2.139 . 0 0 "[ . 1 . 2]" 1
346 1 5 ASP HA 1 34 PRO HD3 2.895 . 3.990 3.447 3.214 3.564 . 0 0 "[ . 1 . 2]" 1
347 1 33 CYS HB2 1 36 THR HB 2.725 . 3.650 3.097 2.645 3.683 0.033 4 0 "[ . 1 . 2]" 1
348 1 33 CYS HB3 1 36 THR HB 2.725 . 3.650 2.032 1.914 2.142 . 0 0 "[ . 1 . 2]" 1
349 1 4 ALA HA 1 35 VAL QG 2.425 . 3.050 2.164 1.869 2.683 . 0 0 "[ . 1 . 2]" 1
350 1 11 CYS HB3 1 36 THR MG 2.805 . 3.810 2.274 2.057 2.544 . 0 0 "[ . 1 . 2]" 1
351 1 11 CYS HB2 1 36 THR MG 2.805 . 3.810 3.173 2.801 3.579 . 0 0 "[ . 1 . 2]" 1
352 1 12 ARG QD 1 36 THR MG 3.380 . 4.960 3.161 2.534 4.400 . 0 0 "[ . 1 . 2]" 1
353 1 15 LEU HB3 1 36 THR MG 2.775 . 3.750 3.422 3.222 3.646 . 0 0 "[ . 1 . 2]" 1
354 1 15 LEU HB2 1 36 THR MG 2.775 . 3.750 2.413 2.050 2.859 . 0 0 "[ . 1 . 2]" 1
355 1 15 LEU QD 1 36 THR MG 2.545 . 3.290 1.981 1.836 2.343 . 0 0 "[ . 1 . 2]" 1
356 1 13 ARG HA 1 13 ARG QD 2.990 . 4.180 4.117 4.012 4.231 0.051 5 0 "[ . 1 . 2]" 1
357 1 12 ARG HA 1 12 ARG QD 3.100 . 4.400 2.217 1.981 3.183 . 0 0 "[ . 1 . 2]" 1
358 1 16 ARG HA 1 16 ARG QD 3.085 . 4.370 3.637 1.915 4.214 . 0 0 "[ . 1 . 2]" 1
359 1 13 ARG HA 1 16 ARG QB 2.735 . 3.670 2.685 2.368 3.097 . 0 0 "[ . 1 . 2]" 1
360 1 23 ASP HA 1 25 LYS H 3.650 . 5.500 4.049 3.861 4.274 . 0 0 "[ . 1 . 2]" 1
361 1 23 ASP HA 1 26 LEU H 3.255 . 4.710 3.431 3.211 3.547 . 0 0 "[ . 1 . 2]" 1
362 1 15 LEU H 1 16 ARG H 2.795 . 3.790 2.534 2.365 2.647 . 0 0 "[ . 1 . 2]" 1
363 1 27 LEU H 1 29 MET H 3.650 . 5.500 3.865 3.731 4.060 . 0 0 "[ . 1 . 2]" 1
364 1 2 HIS QB 1 2 HIS HE1 3.145 . 4.490 4.403 4.358 4.439 . 0 0 "[ . 1 . 2]" 1
365 1 2 HIS QB 1 3 CYS H 2.965 . 4.130 3.508 3.119 3.893 . 0 0 "[ . 1 . 2]" 1
366 1 5 ASP H 1 5 ASP QB 2.420 . 3.040 2.607 2.533 2.649 . 0 0 "[ . 1 . 2]" 1
367 1 5 ASP H 1 34 PRO QG 3.575 . 5.350 3.671 3.334 3.998 . 0 0 "[ . 1 . 2]" 1
368 1 5 ASP H 1 34 PRO QD 3.460 . 5.120 3.631 3.117 4.032 . 0 0 "[ . 1 . 2]" 1
369 1 5 ASP HA 1 34 PRO QD 2.485 . 3.170 1.931 1.810 2.122 . 0 0 "[ . 1 . 2]" 1
370 1 5 ASP QB 1 6 GLU H 2.660 . 3.520 2.791 2.484 3.070 . 0 0 "[ . 1 . 2]" 1
371 1 5 ASP QB 1 33 CYS HA 3.005 . 4.210 2.794 2.387 3.252 . 0 0 "[ . 1 . 2]" 1
372 1 6 GLU H 1 6 GLU QB 2.530 . 3.260 2.163 2.075 2.200 . 0 0 "[ . 1 . 2]" 1
373 1 6 GLU H 1 6 GLU QG 2.855 . 3.910 3.903 3.713 3.963 0.053 12 0 "[ . 1 . 2]" 1
374 1 6 GLU H 1 32 TYR QB 3.495 . 5.190 4.096 3.913 4.327 . 0 0 "[ . 1 . 2]" 1
375 1 6 GLU H 1 34 PRO QD 3.250 . 4.700 3.471 3.267 3.732 . 0 0 "[ . 1 . 2]" 1
376 1 6 GLU QB 1 6 GLU QG 1.990 . 2.180 1.973 1.957 2.002 . 0 0 "[ . 1 . 2]" 1
377 1 6 GLU QB 1 9 PHE H 2.870 . 3.940 3.294 2.392 3.946 0.006 7 0 "[ . 1 . 2]" 1
378 1 6 GLU QB 1 32 TYR QD 2.540 . 3.280 2.250 2.092 2.435 . 0 0 "[ . 1 . 2]" 1
379 1 6 GLU QB 1 32 TYR QE 2.830 . 3.860 3.841 3.568 3.923 0.063 16 0 "[ . 1 . 2]" 1
380 1 6 GLU QG 1 7 LYS H 2.925 . 4.050 3.102 2.577 3.556 . 0 0 "[ . 1 . 2]" 1
381 1 6 GLU QG 1 8 ASN H 3.570 . 5.340 2.629 1.794 3.894 0.006 12 0 "[ . 1 . 2]" 1
382 1 6 GLU QG 1 9 PHE H 3.295 . 4.790 3.009 1.958 4.400 . 0 0 "[ . 1 . 2]" 1
383 1 6 GLU QG 1 32 TYR QD 2.675 . 3.550 2.363 2.081 2.819 . 0 0 "[ . 1 . 2]" 1
384 1 6 GLU QG 1 32 TYR QE 2.750 . 3.700 2.686 2.258 3.175 . 0 0 "[ . 1 . 2]" 1
385 1 7 LYS QG 1 8 ASN QB 3.245 . 4.690 3.664 2.925 4.180 . 0 0 "[ . 1 . 2]" 1
386 1 7 LYS QG 1 8 ASN QD 3.515 . 5.430 3.024 2.192 4.116 . 0 0 "[ . 1 . 2]" 1
387 1 7 LYS QD 1 8 ASN QD 3.235 . 4.870 3.817 2.570 4.905 0.035 16 0 "[ . 1 . 2]" 1
388 1 8 ASN H 1 8 ASN QB 2.730 . 3.660 2.508 2.309 2.892 . 0 0 "[ . 1 . 2]" 1
389 1 8 ASN QB 1 8 ASN QD 2.510 . 3.220 2.211 2.094 2.726 . 0 0 "[ . 1 . 2]" 1
390 1 8 ASN QB 1 9 PHE H 2.905 . 4.010 3.352 2.681 3.934 . 0 0 "[ . 1 . 2]" 1
391 1 9 PHE H 1 9 PHE QB 2.440 . 3.080 2.387 2.178 2.558 . 0 0 "[ . 1 . 2]" 1
392 1 9 PHE QB 1 10 ASP H 2.925 . 4.050 3.608 3.449 3.799 . 0 0 "[ . 1 . 2]" 1
393 1 9 PHE QB 1 11 CYS H 3.315 . 4.830 4.254 3.769 4.536 . 0 0 "[ . 1 . 2]" 1
394 1 9 PHE QB 1 32 TYR QE 3.105 . 4.410 3.632 3.152 4.427 0.017 10 0 "[ . 1 . 2]" 1
395 1 9 PHE QD 1 11 CYS QB 3.260 . 4.720 4.149 3.820 4.430 . 0 0 "[ . 1 . 2]" 1
396 1 9 PHE QE 1 32 TYR QB 2.635 . 3.470 3.057 2.474 3.362 . 0 0 "[ . 1 . 2]" 1
397 1 9 PHE HZ 1 32 TYR QB 2.850 . 3.900 3.960 3.913 4.022 0.122 10 0 "[ . 1 . 2]" 1
398 1 10 ASP QB 1 13 ARG H 3.570 . 5.340 3.343 3.201 3.756 . 0 0 "[ . 1 . 2]" 1
399 1 10 ASP QB 1 13 ARG QB 2.925 . 4.050 2.396 2.093 2.792 . 0 0 "[ . 1 . 2]" 1
400 1 10 ASP QB 1 13 ARG HE 3.390 . 4.980 3.415 2.635 3.913 . 0 0 "[ . 1 . 2]" 1
401 1 11 CYS H 1 11 CYS QB 2.495 . 3.190 2.394 2.293 2.491 . 0 0 "[ . 1 . 2]" 1
402 1 11 CYS QB 1 12 ARG H 2.755 . 3.710 2.985 2.785 3.399 . 0 0 "[ . 1 . 2]" 1
403 1 11 CYS QB 1 33 CYS HA 3.290 . 4.780 4.167 3.587 4.698 . 0 0 "[ . 1 . 2]" 1
404 1 11 CYS QB 1 36 THR HB 2.700 . 3.600 2.563 2.119 2.863 . 0 0 "[ . 1 . 2]" 1
405 1 11 CYS QB 1 36 THR MG 2.515 . 3.230 2.224 2.008 2.488 . 0 0 "[ . 1 . 2]" 1
406 1 12 ARG H 1 12 ARG QB 2.465 . 3.130 2.514 2.396 2.689 . 0 0 "[ . 1 . 2]" 1
407 1 12 ARG H 1 12 ARG QG 2.710 . 3.620 2.295 1.966 3.263 . 0 0 "[ . 1 . 2]" 1
408 1 12 ARG HA 1 12 ARG QG 2.695 . 3.590 3.031 2.577 3.273 . 0 0 "[ . 1 . 2]" 1
409 1 12 ARG QB 1 12 ARG QD 2.630 . 3.460 2.512 2.252 2.946 . 0 0 "[ . 1 . 2]" 1
410 1 12 ARG QB 1 13 ARG H 2.605 . 3.410 2.333 2.130 2.414 . 0 0 "[ . 1 . 2]" 1
411 1 12 ARG QG 1 13 ARG H 2.905 . 4.010 3.830 3.470 4.099 0.089 5 0 "[ . 1 . 2]" 1
412 1 13 ARG HA 1 13 ARG QG 2.550 . 3.300 2.477 2.420 2.602 . 0 0 "[ . 1 . 2]" 1
413 1 13 ARG QB 1 13 ARG QG 2.105 . 2.410 2.083 2.071 2.093 . 0 0 "[ . 1 . 2]" 1
414 1 13 ARG QB 1 17 ASN QD 3.395 . 4.990 3.895 3.618 4.545 . 0 0 "[ . 1 . 2]" 1
415 1 13 ARG QG 1 14 SER H 2.955 . 4.110 3.532 3.318 3.715 . 0 0 "[ . 1 . 2]" 1
416 1 13 ARG QG 1 17 ASN H 3.315 . 4.830 4.139 3.873 4.374 . 0 0 "[ . 1 . 2]" 1
417 1 13 ARG QG 1 17 ASN QD 2.745 . 3.690 2.191 1.994 2.666 . 0 0 "[ . 1 . 2]" 1
418 1 13 ARG QD 1 17 ASN QD 3.200 . 4.600 3.441 2.940 3.906 . 0 0 "[ . 1 . 2]" 1
419 1 13 ARG HE 1 17 ASN QD 3.540 . 5.280 4.461 2.795 5.293 0.013 10 0 "[ . 1 . 2]" 1
420 1 14 SER H 1 14 SER QB 2.475 . 3.150 2.481 2.417 2.569 . 0 0 "[ . 1 . 2]" 1
421 1 14 SER HA 1 17 ASN QD 3.350 . 4.900 3.249 2.034 4.921 0.021 16 0 "[ . 1 . 2]" 1
422 1 14 SER QB 1 15 LEU H 2.780 . 3.760 2.725 2.553 2.900 . 0 0 "[ . 1 . 2]" 1
423 1 15 LEU H 1 15 LEU QB 2.335 . 2.870 2.220 2.184 2.259 . 0 0 "[ . 1 . 2]" 1
424 1 15 LEU QB 1 15 LEU QD 2.305 . 2.810 1.961 1.926 2.090 . 0 0 "[ . 1 . 2]" 1
425 1 15 LEU QB 1 16 ARG H 2.370 . 2.940 2.492 2.360 2.610 . 0 0 "[ . 1 . 2]" 1
426 1 15 LEU QB 1 20 CYS H 3.535 . 5.270 4.934 4.675 5.273 0.003 1 0 "[ . 1 . 2]" 1
427 1 15 LEU QB 1 36 THR MG 2.385 . 2.970 2.363 2.029 2.729 . 0 0 "[ . 1 . 2]" 1
428 1 16 ARG H 1 16 ARG QG 2.705 . 3.610 2.449 2.104 3.793 0.183 1 0 "[ . 1 . 2]" 1
429 1 16 ARG HA 1 16 ARG QG 2.655 . 3.510 2.532 2.332 3.038 . 0 0 "[ . 1 . 2]" 1
430 1 17 ASN H 1 17 ASN QB 2.385 . 2.970 2.412 2.266 2.572 . 0 0 "[ . 1 . 2]" 1
431 1 17 ASN H 1 17 ASN QD 3.570 . 5.340 2.894 2.254 3.645 . 0 0 "[ . 1 . 2]" 1
432 1 17 ASN H 1 18 GLY QA 3.340 . 4.880 4.403 4.308 4.520 . 0 0 "[ . 1 . 2]" 1
433 1 17 ASN QB 1 17 ASN QD 2.490 . 3.180 2.250 2.018 2.735 . 0 0 "[ . 1 . 2]" 1
434 1 17 ASN QB 1 18 GLY H 2.865 . 3.930 2.661 2.294 3.148 . 0 0 "[ . 1 . 2]" 1
435 1 17 ASN QB 1 19 ASP H 2.915 . 4.030 2.677 2.250 3.183 . 0 0 "[ . 1 . 2]" 1
436 1 17 ASN QD 1 18 GLY H 3.075 . 4.350 4.359 4.148 4.432 0.082 5 0 "[ . 1 . 2]" 1
437 1 18 GLY QA 1 20 CYS H 2.870 . 3.940 3.511 3.395 3.689 . 0 0 "[ . 1 . 2]" 1
438 1 18 GLY QA 1 21 ASP H 2.945 . 4.090 3.216 2.949 3.404 . 0 0 "[ . 1 . 2]" 1
439 1 19 ASP H 1 19 ASP QB 2.435 . 3.070 2.434 2.335 2.608 . 0 0 "[ . 1 . 2]" 1
440 1 19 ASP HA 1 22 ASN QD 3.260 . 4.720 3.896 2.627 4.744 0.024 18 0 "[ . 1 . 2]" 1
441 1 19 ASP QB 1 20 CYS H 2.840 . 3.880 2.674 2.385 3.076 . 0 0 "[ . 1 . 2]" 1
442 1 20 CYS H 1 21 ASP QB 3.570 . 5.340 4.215 3.966 4.580 . 0 0 "[ . 1 . 2]" 1
443 1 20 CYS QB 1 21 ASP H 2.815 . 3.830 3.199 2.801 3.433 . 0 0 "[ . 1 . 2]" 1
444 1 21 ASP H 1 21 ASP QB 2.605 . 3.410 2.386 2.255 2.467 . 0 0 "[ . 1 . 2]" 1
445 1 21 ASP QB 1 22 ASN H 3.045 . 4.290 3.249 3.115 3.396 . 0 0 "[ . 1 . 2]" 1
446 1 22 ASN H 1 22 ASN QB 2.600 . 3.400 2.280 2.179 2.326 . 0 0 "[ . 1 . 2]" 1
447 1 22 ASN QB 1 22 ASN QD 2.380 . 2.960 2.142 2.099 2.189 . 0 0 "[ . 1 . 2]" 1
448 1 22 ASN QB 1 23 ASP H 2.935 . 4.070 3.768 3.635 3.887 . 0 0 "[ . 1 . 2]" 1
449 1 22 ASN QD 1 23 ASP H 3.570 . 5.340 4.399 3.567 4.968 . 0 0 "[ . 1 . 2]" 1
450 1 22 ASN QD 1 24 ASP H 3.570 . 5.340 3.740 2.645 4.268 . 0 0 "[ . 1 . 2]" 1
451 1 22 ASN QD 1 25 LYS QG 3.085 . 4.370 3.273 1.920 4.382 0.012 16 0 "[ . 1 . 2]" 1
452 1 23 ASP HA 1 26 LEU QB 2.570 . 3.340 3.160 2.914 3.381 0.041 19 0 "[ . 1 . 2]" 1
453 1 23 ASP HA 1 26 LEU QD 2.905 . 4.010 2.043 1.978 2.127 . 0 0 "[ . 1 . 2]" 1
454 1 24 ASP H 1 24 ASP QB 2.745 . 3.690 2.353 2.167 2.665 . 0 0 "[ . 1 . 2]" 1
455 1 24 ASP H 1 26 LEU QD 3.380 . 4.960 4.656 4.577 4.798 . 0 0 "[ . 1 . 2]" 1
456 1 25 LYS H 1 25 LYS QD 2.810 . 3.820 3.358 2.426 3.840 0.020 13 0 "[ . 1 . 2]" 1
457 1 25 LYS HA 1 25 LYS QD 3.185 . 4.570 2.830 1.905 4.183 . 0 0 "[ . 1 . 2]" 1
458 1 25 LYS QB 1 25 LYS QD 2.335 . 2.870 2.271 2.010 2.729 . 0 0 "[ . 1 . 2]" 1
459 1 25 LYS QB 1 25 LYS QE 2.655 . 3.510 3.273 2.052 3.694 0.184 2 0 "[ . 1 . 2]" 1
460 1 25 LYS QB 1 26 LEU H 3.115 . 4.430 3.351 3.164 3.598 . 0 0 "[ . 1 . 2]" 1
461 1 25 LYS QE 1 25 LYS QG 2.655 . 3.510 2.199 2.062 2.682 . 0 0 "[ . 1 . 2]" 1
462 1 25 LYS QD 1 26 LEU H 3.435 . 5.070 4.783 4.343 5.220 0.150 8 0 "[ . 1 . 2]" 1
463 1 26 LEU H 1 26 LEU QB 2.680 . 3.560 2.446 2.374 2.491 . 0 0 "[ . 1 . 2]" 1
464 1 26 LEU H 1 26 LEU QD 3.135 . 4.470 3.182 3.060 3.274 . 0 0 "[ . 1 . 2]" 1
465 1 26 LEU H 1 29 MET QB 3.280 . 4.760 4.697 4.409 4.833 0.073 7 0 "[ . 1 . 2]" 1
466 1 26 LEU HA 1 26 LEU QD 2.685 . 3.570 1.951 1.912 1.990 . 0 0 "[ . 1 . 2]" 1
467 1 26 LEU QB 1 27 LEU H 2.720 . 3.640 2.770 2.456 3.005 . 0 0 "[ . 1 . 2]" 1
468 1 26 LEU QB 1 27 LEU HA 3.090 . 4.380 3.922 3.743 4.068 . 0 0 "[ . 1 . 2]" 1
469 1 26 LEU QD 1 27 LEU H 3.610 . 5.620 4.234 4.040 4.358 . 0 0 "[ . 1 . 2]" 1
470 1 26 LEU QD 1 28 GLU H 3.585 . 5.370 5.401 5.382 5.421 0.051 3 0 "[ . 1 . 2]" 1
471 1 27 LEU H 1 27 LEU QB 2.735 . 3.670 2.096 1.973 2.562 . 0 0 "[ . 1 . 2]" 1
472 1 27 LEU H 1 27 LEU QD 3.620 . 5.440 3.498 1.801 3.660 . 0 0 "[ . 1 . 2]" 1
473 1 27 LEU QB 1 29 MET H 3.570 . 5.340 4.361 4.236 4.537 . 0 0 "[ . 1 . 2]" 1
474 1 27 LEU QB 1 31 TYR QD 3.490 . 5.180 5.023 2.533 5.254 0.074 5 0 "[ . 1 . 2]" 1
475 1 27 LEU QD 1 28 GLU H 3.300 . 4.800 3.447 3.297 3.550 . 0 0 "[ . 1 . 2]" 1
476 1 27 LEU QD 1 31 TYR QD 3.090 . 4.380 3.187 2.647 3.982 . 0 0 "[ . 1 . 2]" 1
477 1 27 LEU QD 1 31 TYR QE 3.155 . 4.510 2.585 1.902 4.443 . 0 0 "[ . 1 . 2]" 1
478 1 28 GLU H 1 28 GLU QB 2.550 . 3.300 2.332 2.131 2.514 . 0 0 "[ . 1 . 2]" 1
479 1 28 GLU H 1 28 GLU QG 3.020 . 4.240 2.988 1.921 4.009 . 0 0 "[ . 1 . 2]" 1
480 1 28 GLU HA 1 28 GLU QG 2.615 . 3.430 2.608 2.360 3.009 . 0 0 "[ . 1 . 2]" 1
481 1 28 GLU QB 1 29 MET H 2.835 . 3.870 2.683 2.536 2.833 . 0 0 "[ . 1 . 2]" 1
482 1 29 MET H 1 29 MET QB 2.675 . 3.550 2.395 2.246 2.517 . 0 0 "[ . 1 . 2]" 1
483 1 29 MET QB 1 29 MET ME 2.505 . 3.210 2.351 1.969 3.226 0.016 2 0 "[ . 1 . 2]" 1
484 1 29 MET QB 1 30 GLY H 2.725 . 3.650 2.936 2.818 3.171 . 0 0 "[ . 1 . 2]" 1
485 1 30 GLY QA 1 39 PHE QD 2.695 . 3.590 3.128 2.688 3.324 . 0 0 "[ . 1 . 2]" 1
486 1 30 GLY QA 1 39 PHE QE 3.000 . 4.200 2.669 2.130 3.148 . 0 0 "[ . 1 . 2]" 1
487 1 31 TYR QB 1 32 TYR H 2.620 . 3.440 3.493 3.449 3.542 0.102 7 0 "[ . 1 . 2]" 1
488 1 31 TYR QB 1 32 TYR HA 3.050 . 4.300 4.292 4.237 4.347 0.047 7 0 "[ . 1 . 2]" 1
489 1 31 TYR QD 1 32 TYR QB 3.185 . 4.570 4.250 3.900 4.584 0.014 12 0 "[ . 1 . 2]" 1
490 1 31 TYR QE 1 32 TYR QB 3.415 . 5.030 4.696 4.463 4.962 . 0 0 "[ . 1 . 2]" 1
491 1 32 TYR H 1 32 TYR QB 2.545 . 3.290 2.405 2.346 2.478 . 0 0 "[ . 1 . 2]" 1
492 1 32 TYR H 1 33 CYS QB 3.570 . 5.340 5.185 4.779 5.380 0.040 16 0 "[ . 1 . 2]" 1
493 1 32 TYR H 1 34 PRO QD 3.325 . 4.850 3.962 3.618 4.328 . 0 0 "[ . 1 . 2]" 1
494 1 32 TYR QB 1 33 CYS H 2.760 . 3.720 2.729 2.517 2.963 . 0 0 "[ . 1 . 2]" 1
495 1 33 CYS H 1 34 PRO QD 2.685 . 3.570 2.962 2.643 3.225 . 0 0 "[ . 1 . 2]" 1
496 1 33 CYS HA 1 34 PRO QG 3.310 . 4.820 3.985 3.827 4.163 . 0 0 "[ . 1 . 2]" 1
497 1 33 CYS HA 1 34 PRO QD 2.495 . 3.190 2.187 1.966 2.509 . 0 0 "[ . 1 . 2]" 1
498 1 33 CYS QB 1 36 THR H 3.150 . 4.500 3.057 2.797 3.398 . 0 0 "[ . 1 . 2]" 1
499 1 33 CYS QB 1 36 THR HB 2.435 . 3.070 2.000 1.885 2.084 . 0 0 "[ . 1 . 2]" 1
500 1 33 CYS QB 1 36 THR MG 2.980 . 4.160 3.326 3.173 3.470 . 0 0 "[ . 1 . 2]" 1
501 1 33 CYS QB 1 37 CYS H 2.945 . 4.090 3.208 2.831 3.783 . 0 0 "[ . 1 . 2]" 1
502 1 34 PRO HA 1 39 PHE QB 2.705 . 3.610 2.625 2.309 3.437 . 0 0 "[ . 1 . 2]" 1
503 1 34 PRO QB 1 39 PHE QD 2.665 . 3.530 3.437 2.215 3.598 0.068 4 0 "[ . 1 . 2]" 1
504 1 34 PRO QG 1 35 VAL H 2.535 . 3.270 2.472 2.378 2.533 . 0 0 "[ . 1 . 2]" 1
505 1 34 PRO QG 1 36 THR H 3.385 . 4.970 4.671 4.543 4.804 . 0 0 "[ . 1 . 2]" 1
506 1 34 PRO QD 1 35 VAL H 2.800 . 3.800 2.716 2.441 3.096 . 0 0 "[ . 1 . 2]" 1
507 1 37 CYS H 1 37 CYS QB 2.480 . 3.160 2.361 2.308 2.467 . 0 0 "[ . 1 . 2]" 1
508 1 37 CYS QB 1 39 PHE QD 2.810 . 3.820 2.570 2.281 3.159 . 0 0 "[ . 1 . 2]" 1
509 1 37 CYS QB 1 39 PHE QE 2.735 . 3.670 1.953 1.822 2.756 . 0 0 "[ . 1 . 2]" 1
510 1 37 CYS QB 1 39 PHE HZ 2.830 . 3.860 3.598 3.081 3.820 . 0 0 "[ . 1 . 2]" 1
511 1 38 GLY H 1 39 PHE QB 3.465 . 5.130 4.767 4.457 4.896 . 0 0 "[ . 1 . 2]" 1
512 1 39 PHE H 1 40 CYS QB 3.465 . 5.130 4.578 3.833 5.145 0.015 1 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 30
_Distance_constraint_stats_list.Viol_count 105
_Distance_constraint_stats_list.Viol_total 70.021
_Distance_constraint_stats_list.Viol_max 0.119
_Distance_constraint_stats_list.Viol_rms 0.0178
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0058
_Distance_constraint_stats_list.Viol_average_violations_only 0.0333
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details .
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
1 5 ASP 0.075 0.035 14 0 "[ . 1 . 2]"
1 6 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 10 ASP 0.213 0.040 14 0 "[ . 1 . 2]"
1 11 CYS 0.003 0.003 7 0 "[ . 1 . 2]"
1 12 ARG 0.004 0.004 2 0 "[ . 1 . 2]"
1 13 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
1 14 SER 0.455 0.052 16 0 "[ . 1 . 2]"
1 15 LEU 0.003 0.003 7 0 "[ . 1 . 2]"
1 16 ARG 0.004 0.004 2 0 "[ . 1 . 2]"
1 17 ASN 0.000 0.000 . 0 "[ . 1 . 2]"
1 18 GLY 0.164 0.039 18 0 "[ . 1 . 2]"
1 19 ASP 0.108 0.052 16 0 "[ . 1 . 2]"
1 21 ASP 0.030 0.026 2 0 "[ . 1 . 2]"
1 22 ASN 0.057 0.021 8 0 "[ . 1 . 2]"
1 23 ASP 0.446 0.085 20 0 "[ . 1 . 2]"
1 25 LYS 0.057 0.021 8 0 "[ . 1 . 2]"
1 26 LEU 2.112 0.119 7 0 "[ . 1 . 2]"
1 27 LEU 0.560 0.067 10 0 "[ . 1 . 2]"
1 29 MET 1.666 0.119 7 0 "[ . 1 . 2]"
1 30 GLY 0.560 0.067 10 0 "[ . 1 . 2]"
1 32 TYR 0.000 0.000 . 0 "[ . 1 . 2]"
1 33 CYS 0.206 0.043 16 0 "[ . 1 . 2]"
1 34 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 35 VAL 0.075 0.035 14 0 "[ . 1 . 2]"
1 37 CYS 0.206 0.043 16 0 "[ . 1 . 2]"
1 39 PHE 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 6 GLU H 1 32 TYR O 0.000 . 2.300 1.781 1.692 2.000 . 0 0 "[ . 1 . 2]" 2
2 1 6 GLU N 1 32 TYR O 0.000 . 3.300 2.729 2.658 2.805 . 0 0 "[ . 1 . 2]" 2
3 1 10 ASP O 1 14 SER H 0.000 . 2.300 2.259 2.075 2.340 0.040 14 0 "[ . 1 . 2]" 2
4 1 10 ASP O 1 14 SER N 0.000 . 3.300 3.208 3.003 3.305 0.005 15 0 "[ . 1 . 2]" 2
5 1 11 CYS O 1 15 LEU H 0.000 . 2.300 2.113 1.876 2.303 0.003 7 0 "[ . 1 . 2]" 2
6 1 11 CYS O 1 15 LEU N 0.000 . 3.300 2.958 2.797 3.176 . 0 0 "[ . 1 . 2]" 2
7 1 12 ARG O 1 16 ARG H 0.000 . 2.300 1.964 1.775 2.304 0.004 2 0 "[ . 1 . 2]" 2
8 1 12 ARG O 1 16 ARG N 0.000 . 3.300 2.903 2.740 3.210 . 0 0 "[ . 1 . 2]" 2
9 1 13 ARG O 1 17 ASN H 0.000 . 2.300 1.875 1.707 2.074 . 0 0 "[ . 1 . 2]" 2
10 1 13 ARG O 1 17 ASN N 0.000 . 3.300 2.784 2.647 2.918 . 0 0 "[ . 1 . 2]" 2
11 1 14 SER O 1 18 GLY H 0.000 . 2.300 2.217 1.985 2.339 0.039 18 0 "[ . 1 . 2]" 2
12 1 14 SER O 1 18 GLY N 0.000 . 3.300 3.063 2.902 3.181 . 0 0 "[ . 1 . 2]" 2
13 1 14 SER O 1 19 ASP H 0.000 . 2.300 2.155 1.928 2.352 0.052 16 0 "[ . 1 . 2]" 2
14 1 14 SER O 1 19 ASP N 0.000 . 3.300 2.853 2.776 3.004 . 0 0 "[ . 1 . 2]" 2
15 1 18 GLY O 1 21 ASP H 0.000 . 2.300 2.178 1.987 2.326 0.026 2 0 "[ . 1 . 2]" 2
16 1 18 GLY O 1 21 ASP N 0.000 . 3.300 3.053 2.914 3.184 . 0 0 "[ . 1 . 2]" 2
17 1 22 ASN O 1 25 LYS H 0.000 . 2.300 2.147 1.977 2.321 0.021 8 0 "[ . 1 . 2]" 2
18 1 22 ASN O 1 25 LYS N 0.000 . 3.300 2.960 2.854 3.127 . 0 0 "[ . 1 . 2]" 2
19 1 23 ASP O 1 26 LEU H 0.000 . 2.300 2.310 2.179 2.385 0.085 20 0 "[ . 1 . 2]" 2
20 1 23 ASP O 1 26 LEU N 0.000 . 3.300 3.201 3.068 3.287 . 0 0 "[ . 1 . 2]" 2
21 1 26 LEU O 1 29 MET H 0.000 . 2.300 2.383 2.344 2.419 0.119 7 0 "[ . 1 . 2]" 2
22 1 26 LEU O 1 29 MET N 0.000 . 3.300 3.009 2.958 3.103 . 0 0 "[ . 1 . 2]" 2
23 1 27 LEU O 1 30 GLY H 0.000 . 2.300 2.323 2.210 2.367 0.067 10 0 "[ . 1 . 2]" 2
24 1 27 LEU O 1 30 GLY N 0.000 . 3.300 3.052 2.906 3.157 . 0 0 "[ . 1 . 2]" 2
25 1 5 ASP OD1 1 35 VAL H 0.000 . 2.300 2.261 2.097 2.335 0.035 14 0 "[ . 1 . 2]" 2
26 1 5 ASP OD1 1 35 VAL N 0.000 . 3.300 2.959 2.868 3.016 . 0 0 "[ . 1 . 2]" 2
27 1 33 CYS O 1 37 CYS H 0.000 . 2.300 2.165 1.907 2.343 0.043 16 0 "[ . 1 . 2]" 2
28 1 33 CYS O 1 37 CYS N 0.000 . 3.300 3.104 2.860 3.325 0.025 16 0 "[ . 1 . 2]" 2
29 1 34 PRO O 1 39 PHE H 0.000 . 2.300 1.849 1.725 2.190 . 0 0 "[ . 1 . 2]" 2
30 1 34 PRO O 1 39 PHE N 0.000 . 3.300 2.729 2.651 2.873 . 0 0 "[ . 1 . 2]" 2
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