NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
637868 |
6dmz   |
30475 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_6dmz
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 415
_Distance_constraint_stats_list.Viol_total 295.805
_Distance_constraint_stats_list.Viol_max 0.240
_Distance_constraint_stats_list.Viol_rms 0.0099
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0014
_Distance_constraint_stats_list.Viol_average_violations_only 0.0356
_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 2 THR 0.895 0.174 11 0 "[ . 1 . 2]"
1 3 CYS 3.704 0.178 8 0 "[ . 1 . 2]"
1 4 GLN 1.999 0.083 1 0 "[ . 1 . 2]"
1 5 SER 0.660 0.064 15 0 "[ . 1 . 2]"
1 6 GLN 0.261 0.053 11 0 "[ . 1 . 2]"
1 7 SER 0.146 0.053 11 0 "[ . 1 . 2]"
1 8 HIS 0.550 0.148 16 0 "[ . 1 . 2]"
1 9 ARG 0.890 0.086 4 0 "[ . 1 . 2]"
1 10 PHE 1.014 0.101 20 0 "[ . 1 . 2]"
1 11 ARG 1.229 0.123 3 0 "[ . 1 . 2]"
1 12 GLY 0.143 0.031 20 0 "[ . 1 . 2]"
1 13 PRO 0.156 0.031 20 0 "[ . 1 . 2]"
1 14 CYS 0.579 0.094 8 0 "[ . 1 . 2]"
1 15 LEU 0.105 0.037 8 0 "[ . 1 . 2]"
1 16 ARG 0.001 0.001 5 0 "[ . 1 . 2]"
1 19 ASN 0.079 0.040 5 0 "[ . 1 . 2]"
1 20 CYS 0.002 0.002 18 0 "[ . 1 . 2]"
1 21 ALA 0.592 0.057 10 0 "[ . 1 . 2]"
1 22 ASN 0.016 0.013 10 0 "[ . 1 . 2]"
1 23 VAL 0.804 0.148 16 0 "[ . 1 . 2]"
1 24 CYS 0.507 0.057 10 0 "[ . 1 . 2]"
1 25 ARG 0.016 0.013 10 0 "[ . 1 . 2]"
1 26 THR 0.579 0.240 4 0 "[ . 1 . 2]"
1 27 GLU 0.785 0.086 4 0 "[ . 1 . 2]"
1 28 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 29 PHE 1.201 0.087 11 0 "[ . 1 . 2]"
1 30 PRO 0.612 0.064 3 0 "[ . 1 . 2]"
1 31 GLY 0.053 0.018 15 0 "[ . 1 . 2]"
1 32 GLY 0.099 0.031 12 0 "[ . 1 . 2]"
1 33 ARG 0.479 0.104 17 0 "[ . 1 . 2]"
1 34 CYS 0.479 0.104 17 0 "[ . 1 . 2]"
1 35 ARG 1.316 0.067 17 0 "[ . 1 . 2]"
1 36 GLY 0.238 0.067 17 0 "[ . 1 . 2]"
1 37 PHE 0.460 0.098 5 0 "[ . 1 . 2]"
1 38 ARG 0.460 0.098 5 0 "[ . 1 . 2]"
1 39 ARG 0.159 0.055 5 0 "[ . 1 . 2]"
1 40 ARG 0.634 0.094 8 0 "[ . 1 . 2]"
1 41 CYS 0.007 0.007 3 0 "[ . 1 . 2]"
1 42 PHE 1.847 0.087 16 0 "[ . 1 . 2]"
1 43 CYS 0.550 0.087 16 0 "[ . 1 . 2]"
1 44 THR 0.120 0.030 14 0 "[ . 1 . 2]"
1 45 THR 0.768 0.067 1 0 "[ . 1 . 2]"
1 46 HIS 0.500 0.067 1 0 "[ . 1 . 2]"
1 47 CYS 1.802 0.178 8 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 15 LEU H 1 15 LEU MD1 3.145 . 4.490 3.209 2.018 3.722 . 0 0 "[ . 1 . 2]" 1
2 1 15 LEU H 1 15 LEU MD2 3.145 . 4.490 3.223 1.898 4.039 . 0 0 "[ . 1 . 2]" 1
3 1 9 ARG H 1 9 ARG HG2 2.980 . 4.160 2.199 1.836 3.694 . 0 0 "[ . 1 . 2]" 1
4 1 9 ARG H 1 9 ARG HG3 2.980 . 4.160 3.210 2.603 3.734 . 0 0 "[ . 1 . 2]" 1
5 1 15 LEU H 1 15 LEU HG 2.950 . 4.100 2.885 2.141 3.992 . 0 0 "[ . 1 . 2]" 1
6 1 23 VAL H 1 23 VAL MG2 3.080 . 4.360 2.391 2.143 3.834 . 0 0 "[ . 1 . 2]" 1
7 1 23 VAL H 1 23 VAL MG1 3.080 . 4.360 3.632 2.302 3.820 . 0 0 "[ . 1 . 2]" 1
8 1 23 VAL H 1 23 VAL HB 2.680 . 3.560 2.513 2.436 2.640 . 0 0 "[ . 1 . 2]" 1
9 1 23 VAL MG1 1 24 CYS H 3.100 . 4.400 3.143 2.080 3.599 . 0 0 "[ . 1 . 2]" 1
10 1 23 VAL MG2 1 24 CYS H 3.100 . 4.400 3.856 3.671 3.914 . 0 0 "[ . 1 . 2]" 1
11 1 23 VAL HB 1 24 CYS H 2.955 . 4.110 2.693 2.398 3.888 . 0 0 "[ . 1 . 2]" 1
12 1 23 VAL H 1 24 CYS H 2.715 . 3.630 2.704 2.576 2.806 . 0 0 "[ . 1 . 2]" 1
13 1 12 GLY HA2 1 13 PRO HD2 2.760 . 3.720 3.367 2.937 3.672 . 0 0 "[ . 1 . 2]" 1
14 1 12 GLY HA2 1 13 PRO HD3 2.760 . 3.720 2.534 2.388 2.731 . 0 0 "[ . 1 . 2]" 1
15 1 12 GLY HA3 1 13 PRO HD2 2.760 . 3.720 2.423 2.178 2.516 . 0 0 "[ . 1 . 2]" 1
16 1 12 GLY HA3 1 13 PRO HD3 2.760 . 3.720 2.631 2.286 3.155 . 0 0 "[ . 1 . 2]" 1
17 1 29 PHE HA 1 29 PHE QD 2.645 . 3.490 2.547 2.367 2.913 . 0 0 "[ . 1 . 2]" 1
18 1 29 PHE HA 1 29 PHE QE 3.115 . 4.430 4.442 4.362 4.517 0.087 11 0 "[ . 1 . 2]" 1
19 1 29 PHE H 1 29 PHE QD 2.865 . 3.930 3.052 2.508 3.390 . 0 0 "[ . 1 . 2]" 1
20 1 29 PHE H 1 29 PHE QE 3.650 . 5.500 4.881 4.608 5.129 . 0 0 "[ . 1 . 2]" 1
21 1 29 PHE QE 1 45 THR H 3.650 . 5.500 5.270 4.371 5.528 0.028 9 0 "[ . 1 . 2]" 1
22 1 25 ARG HA 1 29 PHE H 2.735 . 3.670 2.885 2.484 3.269 . 0 0 "[ . 1 . 2]" 1
23 1 29 PHE H 1 29 PHE HB2 2.905 . 4.010 2.482 2.397 2.576 . 0 0 "[ . 1 . 2]" 1
24 1 29 PHE H 1 29 PHE HB3 2.905 . 4.010 3.675 3.620 3.728 . 0 0 "[ . 1 . 2]" 1
25 1 28 GLY H 1 29 PHE H 2.645 . 3.490 2.248 2.037 2.466 . 0 0 "[ . 1 . 2]" 1
26 1 25 ARG HA 1 28 GLY H 3.100 . 4.400 3.484 3.203 3.728 . 0 0 "[ . 1 . 2]" 1
27 1 24 CYS H 1 25 ARG H 2.830 . 3.860 2.731 2.656 2.831 . 0 0 "[ . 1 . 2]" 1
28 1 25 ARG H 1 26 THR H 2.815 . 3.830 2.724 2.585 2.831 . 0 0 "[ . 1 . 2]" 1
29 1 24 CYS HB2 1 25 ARG H 2.910 . 4.020 2.797 2.609 2.965 . 0 0 "[ . 1 . 2]" 1
30 1 24 CYS HB3 1 25 ARG H 3.125 . 4.450 3.653 3.523 3.747 . 0 0 "[ . 1 . 2]" 1
31 1 25 ARG H 1 25 ARG HB2 2.775 . 3.750 2.499 2.372 2.647 . 0 0 "[ . 1 . 2]" 1
32 1 25 ARG H 1 25 ARG HB3 2.775 . 3.750 2.501 2.267 2.737 . 0 0 "[ . 1 . 2]" 1
33 1 44 THR H 1 44 THR MG 2.910 . 4.020 3.735 3.657 3.783 . 0 0 "[ . 1 . 2]" 1
34 1 44 THR H 1 45 THR H 3.255 . 4.710 4.339 4.178 4.515 . 0 0 "[ . 1 . 2]" 1
35 1 26 THR H 1 26 THR MG 2.550 . 3.300 2.456 1.997 3.540 0.240 4 0 "[ . 1 . 2]" 1
36 1 26 THR H 1 26 THR HB 2.810 . 3.820 3.230 2.348 3.682 . 0 0 "[ . 1 . 2]" 1
37 1 26 THR H 1 27 GLU H 2.695 . 3.590 2.602 2.478 2.714 . 0 0 "[ . 1 . 2]" 1
38 1 26 THR HB 1 27 GLU H 3.365 . 4.930 3.900 2.641 4.389 . 0 0 "[ . 1 . 2]" 1
39 1 26 THR MG 1 27 GLU H 3.160 . 4.520 3.648 2.506 4.253 . 0 0 "[ . 1 . 2]" 1
40 1 2 THR MG 1 3 CYS H 2.830 . 3.860 3.438 2.186 3.883 0.023 12 0 "[ . 1 . 2]" 1
41 1 3 CYS H 1 3 CYS HB3 2.975 . 4.150 3.720 3.568 3.878 . 0 0 "[ . 1 . 2]" 1
42 1 3 CYS H 1 3 CYS HB2 2.975 . 4.150 2.574 2.345 2.780 . 0 0 "[ . 1 . 2]" 1
43 1 2 THR HA 1 3 CYS H 2.475 . 3.150 2.204 2.060 2.492 . 0 0 "[ . 1 . 2]" 1
44 1 3 CYS H 1 4 GLN H 3.045 . 4.290 4.309 4.229 4.372 0.082 18 0 "[ . 1 . 2]" 1
45 1 3 CYS HB2 1 4 GLN H 2.930 . 4.060 3.997 3.601 4.143 0.083 1 0 "[ . 1 . 2]" 1
46 1 3 CYS HB3 1 4 GLN H 2.930 . 4.060 3.000 2.360 3.408 . 0 0 "[ . 1 . 2]" 1
47 1 4 GLN H 1 4 GLN HG2 3.100 . 4.400 3.941 2.727 4.430 0.030 11 0 "[ . 1 . 2]" 1
48 1 4 GLN H 1 4 GLN HG3 3.100 . 4.400 3.379 2.790 4.124 . 0 0 "[ . 1 . 2]" 1
49 1 4 GLN HA 1 5 SER H 2.425 . 3.050 2.082 2.010 2.225 . 0 0 "[ . 1 . 2]" 1
50 1 8 HIS H 1 8 HIS HB2 2.990 . 4.180 2.604 2.304 2.867 . 0 0 "[ . 1 . 2]" 1
51 1 8 HIS H 1 8 HIS HB3 2.990 . 4.180 2.981 2.405 3.703 . 0 0 "[ . 1 . 2]" 1
52 1 8 HIS HB2 1 9 ARG H 3.150 . 4.500 3.514 2.480 4.246 . 0 0 "[ . 1 . 2]" 1
53 1 8 HIS HB3 1 9 ARG H 3.150 . 4.500 3.211 2.522 4.052 . 0 0 "[ . 1 . 2]" 1
54 1 14 CYS HA 1 15 LEU H 2.565 . 3.330 3.267 3.122 3.367 0.037 8 0 "[ . 1 . 2]" 1
55 1 8 HIS H 1 9 ARG H 2.695 . 3.590 2.271 1.997 2.675 . 0 0 "[ . 1 . 2]" 1
56 1 9 ARG HG2 1 10 PHE H 3.590 . 5.380 3.955 3.534 5.169 . 0 0 "[ . 1 . 2]" 1
57 1 9 ARG HG3 1 10 PHE H 3.590 . 5.380 4.003 3.404 4.822 . 0 0 "[ . 1 . 2]" 1
58 1 9 ARG H 1 10 PHE H 2.660 . 3.520 2.545 2.058 2.804 . 0 0 "[ . 1 . 2]" 1
59 1 10 PHE HA 1 10 PHE QD 2.730 . 3.660 2.674 2.342 2.910 . 0 0 "[ . 1 . 2]" 1
60 1 10 PHE HA 1 10 PHE QE 3.180 . 4.560 4.544 4.381 4.598 0.038 2 0 "[ . 1 . 2]" 1
61 1 10 PHE H 1 10 PHE QD 3.140 . 4.480 4.208 4.157 4.269 . 0 0 "[ . 1 . 2]" 1
62 1 10 PHE HA 1 11 ARG H 2.385 . 2.970 2.220 2.060 2.433 . 0 0 "[ . 1 . 2]" 1
63 1 10 PHE H 1 11 ARG H 3.340 . 4.880 4.539 4.434 4.613 . 0 0 "[ . 1 . 2]" 1
64 1 10 PHE QD 1 11 ARG H 3.070 . 4.340 3.162 2.641 3.627 . 0 0 "[ . 1 . 2]" 1
65 1 11 ARG H 1 12 GLY H 3.325 . 4.850 4.238 3.927 4.417 . 0 0 "[ . 1 . 2]" 1
66 1 11 ARG HA 1 12 GLY H 2.430 . 3.060 2.167 2.106 2.277 . 0 0 "[ . 1 . 2]" 1
67 1 32 GLY HA3 1 33 ARG H 2.675 . 3.550 2.922 2.670 3.197 . 0 0 "[ . 1 . 2]" 1
68 1 32 GLY HA2 1 33 ARG H 2.675 . 3.550 2.250 2.140 2.409 . 0 0 "[ . 1 . 2]" 1
69 1 32 GLY H 1 33 ARG H 3.380 . 4.960 4.282 3.961 4.414 . 0 0 "[ . 1 . 2]" 1
70 1 31 GLY H 1 32 GLY H 3.505 . 5.210 4.346 4.278 4.446 . 0 0 "[ . 1 . 2]" 1
71 1 30 PRO HG2 1 31 GLY H 3.190 . 4.580 3.108 2.227 4.062 . 0 0 "[ . 1 . 2]" 1
72 1 42 PHE H 1 42 PHE QD 2.970 . 4.140 2.939 2.704 3.095 . 0 0 "[ . 1 . 2]" 1
73 1 2 THR H 1 3 CYS H 3.270 . 4.740 4.368 4.176 4.522 . 0 0 "[ . 1 . 2]" 1
74 1 33 ARG HA 1 34 CYS H 2.280 . 2.760 2.434 2.243 2.586 . 0 0 "[ . 1 . 2]" 1
75 1 2 THR HA 1 2 THR MG 2.745 . 3.690 2.410 2.207 3.239 . 0 0 "[ . 1 . 2]" 1
76 1 2 THR H 1 2 THR MG 2.935 . 4.070 2.860 2.030 3.900 . 0 0 "[ . 1 . 2]" 1
77 1 33 ARG HB2 1 34 CYS H 2.875 . 3.950 3.254 1.999 4.054 0.104 17 0 "[ . 1 . 2]" 1
78 1 2 THR H 1 2 THR HB 2.715 . 3.630 3.350 2.688 3.626 . 0 0 "[ . 1 . 2]" 1
79 1 4 GLN HA 1 5 SER HB2 3.650 . 5.500 4.531 4.187 5.532 0.032 2 0 "[ . 1 . 2]" 1
80 1 4 GLN HA 1 5 SER HB3 3.650 . 5.500 5.019 4.445 5.564 0.064 15 0 "[ . 1 . 2]" 1
81 1 5 SER H 1 42 PHE QD 3.130 . 4.460 3.696 3.157 4.037 . 0 0 "[ . 1 . 2]" 1
82 1 5 SER H 1 43 CYS H 2.930 . 4.060 3.244 2.871 3.413 . 0 0 "[ . 1 . 2]" 1
83 1 43 CYS HA 1 44 THR HB 3.485 . 5.170 4.566 4.386 4.696 . 0 0 "[ . 1 . 2]" 1
84 1 24 CYS HB3 1 43 CYS HA 3.385 . 4.970 3.148 2.817 3.689 . 0 0 "[ . 1 . 2]" 1
85 1 43 CYS H 1 43 CYS HB3 2.955 . 4.110 3.526 3.478 3.563 . 0 0 "[ . 1 . 2]" 1
86 1 43 CYS H 1 43 CYS HB2 2.955 . 4.110 2.403 2.349 2.471 . 0 0 "[ . 1 . 2]" 1
87 1 42 PHE HB3 1 43 CYS H 3.030 . 4.260 3.285 2.934 3.590 . 0 0 "[ . 1 . 2]" 1
88 1 5 SER HB2 1 43 CYS H 3.650 . 5.500 4.676 3.763 5.522 0.022 9 0 "[ . 1 . 2]" 1
89 1 5 SER HB3 1 43 CYS H 3.650 . 5.500 4.740 3.726 5.539 0.039 2 0 "[ . 1 . 2]" 1
90 1 6 GLN HA 1 43 CYS H 3.055 . 4.310 3.274 2.685 3.862 . 0 0 "[ . 1 . 2]" 1
91 1 42 PHE HA 1 43 CYS H 2.430 . 3.060 2.019 1.929 2.121 . 0 0 "[ . 1 . 2]" 1
92 1 42 PHE QD 1 43 CYS H 3.220 . 4.640 4.229 3.755 4.547 . 0 0 "[ . 1 . 2]" 1
93 1 7 SER H 1 43 CYS H 3.620 . 5.440 3.421 3.197 3.765 . 0 0 "[ . 1 . 2]" 1
94 1 33 ARG H 1 44 THR H 3.420 . 5.040 4.065 3.738 4.440 . 0 0 "[ . 1 . 2]" 1
95 1 43 CYS H 1 44 THR H 3.650 . 5.500 4.414 4.327 4.509 . 0 0 "[ . 1 . 2]" 1
96 1 44 THR HA 1 44 THR MG 2.630 . 3.460 2.328 2.290 2.376 . 0 0 "[ . 1 . 2]" 1
97 1 11 ARG HB2 1 12 GLY H 3.340 . 4.880 3.309 2.828 4.388 . 0 0 "[ . 1 . 2]" 1
98 1 11 ARG HB3 1 12 GLY H 3.340 . 4.880 4.048 3.444 4.310 . 0 0 "[ . 1 . 2]" 1
99 1 12 GLY H 1 13 PRO HD2 3.465 . 5.130 5.099 4.918 5.161 0.031 20 0 "[ . 1 . 2]" 1
100 1 12 GLY H 1 13 PRO HD3 3.465 . 5.130 4.731 4.627 4.884 . 0 0 "[ . 1 . 2]" 1
101 1 43 CYS HA 1 44 THR H 2.475 . 3.150 2.102 2.051 2.155 . 0 0 "[ . 1 . 2]" 1
102 1 15 LEU HB3 1 16 ARG H 2.970 . 4.140 3.846 3.427 4.141 0.001 5 0 "[ . 1 . 2]" 1
103 1 25 ARG HB2 1 26 THR H 2.970 . 4.140 3.891 3.684 4.107 . 0 0 "[ . 1 . 2]" 1
104 1 25 ARG HB3 1 26 THR H 2.970 . 4.140 2.603 2.311 2.910 . 0 0 "[ . 1 . 2]" 1
105 1 15 LEU HB2 1 16 ARG H 2.970 . 4.140 2.976 2.387 3.569 . 0 0 "[ . 1 . 2]" 1
106 1 23 VAL HA 1 26 THR H 2.990 . 4.180 3.366 2.963 3.719 . 0 0 "[ . 1 . 2]" 1
107 1 44 THR HB 1 45 THR H 3.130 . 4.460 4.212 4.022 4.355 . 0 0 "[ . 1 . 2]" 1
108 1 27 GLU HA 1 27 GLU HG2 2.840 . 3.880 2.645 2.314 3.150 . 0 0 "[ . 1 . 2]" 1
109 1 27 GLU HA 1 27 GLU HG3 2.840 . 3.880 3.402 2.998 3.750 . 0 0 "[ . 1 . 2]" 1
110 1 24 CYS HA 1 27 GLU H 3.095 . 4.390 3.249 3.019 3.512 . 0 0 "[ . 1 . 2]" 1
111 1 25 ARG HA 1 27 GLU H 3.365 . 4.930 4.179 3.993 4.333 . 0 0 "[ . 1 . 2]" 1
112 1 5 SER HA 1 42 PHE QD 2.875 . 3.950 3.308 3.012 3.461 . 0 0 "[ . 1 . 2]" 1
113 1 6 GLN HA 1 42 PHE QD 2.955 . 4.110 3.275 3.049 3.638 . 0 0 "[ . 1 . 2]" 1
114 1 34 CYS H 1 34 CYS HB2 2.945 . 4.090 2.437 2.322 2.521 . 0 0 "[ . 1 . 2]" 1
115 1 34 CYS H 1 34 CYS HB3 2.945 . 4.090 3.594 3.543 3.684 . 0 0 "[ . 1 . 2]" 1
116 1 13 PRO HA 1 14 CYS H 2.430 . 3.060 2.263 2.139 2.401 . 0 0 "[ . 1 . 2]" 1
117 1 2 THR HB 1 3 CYS H 2.650 . 3.500 3.245 2.314 3.674 0.174 11 0 "[ . 1 . 2]" 1
118 1 8 HIS H 1 9 ARG HG2 3.650 . 5.500 3.814 3.163 5.425 . 0 0 "[ . 1 . 2]" 1
119 1 8 HIS H 1 9 ARG HG3 3.650 . 5.500 5.070 3.992 5.522 0.022 10 0 "[ . 1 . 2]" 1
120 1 7 SER HA 1 8 HIS H 2.590 . 3.380 2.203 2.035 2.349 . 0 0 "[ . 1 . 2]" 1
121 1 9 ARG H 1 10 PHE HB2 3.350 . 4.900 4.358 3.936 4.679 . 0 0 "[ . 1 . 2]" 1
122 1 9 ARG H 1 10 PHE HB3 3.650 . 5.500 4.759 4.300 5.015 . 0 0 "[ . 1 . 2]" 1
123 1 9 ARG H 1 10 PHE HA 3.650 . 5.500 4.740 4.248 5.002 . 0 0 "[ . 1 . 2]" 1
124 1 15 LEU H 1 16 ARG H 2.720 . 3.640 2.632 2.427 2.859 . 0 0 "[ . 1 . 2]" 1
125 1 10 PHE QE 1 15 LEU H 3.455 . 5.110 4.761 4.037 5.120 0.010 18 0 "[ . 1 . 2]" 1
126 1 10 PHE H 1 10 PHE HB2 2.530 . 3.260 2.678 2.560 2.838 . 0 0 "[ . 1 . 2]" 1
127 1 10 PHE H 1 10 PHE HB3 2.760 . 3.720 2.500 2.418 2.573 . 0 0 "[ . 1 . 2]" 1
128 1 10 PHE QD 1 20 CYS HA 2.755 . 3.710 2.849 2.497 3.384 . 0 0 "[ . 1 . 2]" 1
129 1 10 PHE QE 1 20 CYS HA 2.730 . 3.660 2.348 2.045 2.898 . 0 0 "[ . 1 . 2]" 1
130 1 10 PHE QD 1 41 CYS HB3 2.995 . 4.190 3.152 2.852 3.327 . 0 0 "[ . 1 . 2]" 1
131 1 10 PHE QE 1 41 CYS HB3 3.305 . 4.810 3.910 3.576 4.213 . 0 0 "[ . 1 . 2]" 1
132 1 10 PHE QD 1 23 VAL MG1 2.660 . 3.520 2.751 1.942 3.153 . 0 0 "[ . 1 . 2]" 1
133 1 10 PHE QE 1 23 VAL MG1 3.390 . 4.980 4.625 3.357 5.004 0.024 10 0 "[ . 1 . 2]" 1
134 1 10 PHE QD 1 41 CYS HB2 2.995 . 4.190 3.504 3.092 3.894 . 0 0 "[ . 1 . 2]" 1
135 1 10 PHE QE 1 41 CYS HB2 3.305 . 4.810 3.255 2.983 3.522 . 0 0 "[ . 1 . 2]" 1
136 1 10 PHE QE 1 19 ASN HB2 3.105 . 4.410 3.392 2.202 4.419 0.009 5 0 "[ . 1 . 2]" 1
137 1 10 PHE QD 1 11 ARG HA 3.270 . 4.740 4.081 3.580 4.748 0.008 12 0 "[ . 1 . 2]" 1
138 1 10 PHE QE 1 14 CYS H 3.360 . 4.920 3.324 2.993 3.773 . 0 0 "[ . 1 . 2]" 1
139 1 10 PHE QD 1 41 CYS H 3.305 . 4.810 3.257 2.657 3.777 . 0 0 "[ . 1 . 2]" 1
140 1 10 PHE QD 1 23 VAL H 3.340 . 4.880 4.152 3.794 4.391 . 0 0 "[ . 1 . 2]" 1
141 1 11 ARG H 1 23 VAL MG1 3.650 . 5.500 4.333 3.731 4.959 . 0 0 "[ . 1 . 2]" 1
142 1 11 ARG H 1 23 VAL MG2 3.650 . 5.500 3.438 2.414 4.085 . 0 0 "[ . 1 . 2]" 1
143 1 10 PHE HB2 1 11 ARG H 3.315 . 4.830 4.023 3.835 4.259 . 0 0 "[ . 1 . 2]" 1
144 1 10 PHE HB3 1 11 ARG H 3.420 . 5.040 3.912 3.582 4.240 . 0 0 "[ . 1 . 2]" 1
145 1 15 LEU HB3 1 15 LEU MD2 2.830 . 3.860 2.484 2.275 3.228 . 0 0 "[ . 1 . 2]" 1
146 1 15 LEU HA 1 15 LEU MD2 3.065 . 4.330 2.636 2.008 3.847 . 0 0 "[ . 1 . 2]" 1
147 1 9 ARG HG2 1 23 VAL MG2 3.650 . 5.500 4.619 2.802 5.554 0.054 6 0 "[ . 1 . 2]" 1
148 1 9 ARG HG3 1 23 VAL MG2 3.650 . 5.500 3.540 1.858 5.440 . 0 0 "[ . 1 . 2]" 1
149 1 10 PHE HB2 1 23 VAL MG2 2.930 . 4.060 3.319 2.240 3.803 . 0 0 "[ . 1 . 2]" 1
150 1 10 PHE HB2 1 23 VAL MG1 2.930 . 4.060 2.360 1.979 2.888 . 0 0 "[ . 1 . 2]" 1
151 1 10 PHE HA 1 23 VAL MG1 3.025 . 4.250 2.501 1.915 3.165 . 0 0 "[ . 1 . 2]" 1
152 1 23 VAL HA 1 23 VAL MG1 2.640 . 3.480 2.536 2.351 3.254 . 0 0 "[ . 1 . 2]" 1
153 1 10 PHE HA 1 23 VAL MG2 3.025 . 4.250 2.393 1.938 2.852 . 0 0 "[ . 1 . 2]" 1
154 1 22 ASN H 1 23 VAL H 2.870 . 3.940 2.758 2.613 2.911 . 0 0 "[ . 1 . 2]" 1
155 1 20 CYS HA 1 23 VAL H 3.020 . 4.240 3.780 3.618 4.001 . 0 0 "[ . 1 . 2]" 1
156 1 21 ALA HA 1 24 CYS HB3 3.020 . 4.240 4.262 4.189 4.297 0.057 10 0 "[ . 1 . 2]" 1
157 1 21 ALA H 1 21 ALA MB 2.430 . 3.060 2.225 2.203 2.258 . 0 0 "[ . 1 . 2]" 1
158 1 21 ALA HA 1 32 GLY H 2.680 . 3.560 2.749 1.939 3.588 0.028 18 0 "[ . 1 . 2]" 1
159 1 22 ASN H 1 22 ASN HB2 2.865 . 3.930 2.559 2.390 2.692 . 0 0 "[ . 1 . 2]" 1
160 1 22 ASN H 1 22 ASN HB3 2.865 . 3.930 2.805 2.437 3.652 . 0 0 "[ . 1 . 2]" 1
161 1 19 ASN HA 1 22 ASN H 3.205 . 4.610 3.453 3.107 3.709 . 0 0 "[ . 1 . 2]" 1
162 1 19 ASN HA 1 21 ALA H 3.365 . 4.930 4.630 4.336 4.811 . 0 0 "[ . 1 . 2]" 1
163 1 21 ALA H 1 22 ASN H 2.765 . 3.730 2.673 2.609 2.766 . 0 0 "[ . 1 . 2]" 1
164 1 20 CYS H 1 21 ALA H 2.790 . 3.780 2.830 2.661 2.915 . 0 0 "[ . 1 . 2]" 1
165 1 21 ALA H 1 32 GLY H 3.650 . 5.500 4.575 3.729 5.531 0.031 12 0 "[ . 1 . 2]" 1
166 1 20 CYS H 1 20 CYS HB3 2.805 . 3.810 2.551 2.422 3.557 . 0 0 "[ . 1 . 2]" 1
167 1 20 CYS H 1 20 CYS HB2 2.805 . 3.810 2.457 2.310 2.579 . 0 0 "[ . 1 . 2]" 1
168 1 34 CYS H 1 35 ARG H 3.615 . 5.430 4.476 4.350 4.591 . 0 0 "[ . 1 . 2]" 1
169 1 35 ARG H 1 36 GLY H 3.650 . 5.500 2.063 1.733 2.813 0.067 17 0 "[ . 1 . 2]" 1
170 1 35 ARG HG2 1 36 GLY H 3.650 . 5.500 4.163 2.891 5.519 0.019 1 0 "[ . 1 . 2]" 1
171 1 35 ARG HG3 1 36 GLY H 3.650 . 5.500 3.888 2.842 4.742 . 0 0 "[ . 1 . 2]" 1
172 1 35 ARG H 1 35 ARG HG2 3.650 . 5.500 4.475 2.769 5.124 . 0 0 "[ . 1 . 2]" 1
173 1 35 ARG H 1 35 ARG HG3 3.650 . 5.500 4.369 2.946 4.857 . 0 0 "[ . 1 . 2]" 1
174 1 34 CYS HA 1 35 ARG H 2.500 . 3.200 2.173 2.067 2.349 . 0 0 "[ . 1 . 2]" 1
175 1 37 PHE H 1 37 PHE HB3 2.780 . 3.760 2.820 2.363 3.645 . 0 0 "[ . 1 . 2]" 1
176 1 37 PHE H 1 37 PHE HB2 2.780 . 3.760 2.589 2.409 2.798 . 0 0 "[ . 1 . 2]" 1
177 1 37 PHE H 1 38 ARG H 3.045 . 4.290 2.555 2.127 2.772 . 0 0 "[ . 1 . 2]" 1
178 1 37 PHE H 1 37 PHE QD 3.410 . 5.020 3.702 2.409 4.228 . 0 0 "[ . 1 . 2]" 1
179 1 37 PHE HA 1 37 PHE QD 2.780 . 3.760 2.759 2.527 2.992 . 0 0 "[ . 1 . 2]" 1
180 1 38 ARG H 1 38 ARG HG2 3.205 . 4.610 3.349 2.280 3.916 . 0 0 "[ . 1 . 2]" 1
181 1 38 ARG H 1 38 ARG HG3 3.205 . 4.610 2.796 2.173 3.942 . 0 0 "[ . 1 . 2]" 1
182 1 38 ARG H 1 38 ARG HB3 2.980 . 4.160 3.620 3.565 3.700 . 0 0 "[ . 1 . 2]" 1
183 1 38 ARG H 1 38 ARG HB2 2.980 . 4.160 2.461 2.378 2.554 . 0 0 "[ . 1 . 2]" 1
184 1 37 PHE HB3 1 38 ARG H 3.105 . 4.410 3.263 2.667 4.005 . 0 0 "[ . 1 . 2]" 1
185 1 22 ASN HA 1 25 ARG H 2.750 . 3.700 3.396 3.024 3.713 0.013 10 0 "[ . 1 . 2]" 1
186 1 38 ARG H 1 39 ARG H 2.840 . 3.880 2.631 2.349 2.902 . 0 0 "[ . 1 . 2]" 1
187 1 38 ARG HA 1 39 ARG H 2.670 . 3.540 3.080 2.838 3.209 . 0 0 "[ . 1 . 2]" 1
188 1 39 ARG HB3 1 39 ARG HE 3.325 . 4.850 4.024 2.913 4.545 . 0 0 "[ . 1 . 2]" 1
189 1 39 ARG HB2 1 39 ARG HE 3.325 . 4.850 3.870 1.838 4.761 . 0 0 "[ . 1 . 2]" 1
190 1 39 ARG H 1 39 ARG HD2 3.650 . 5.500 4.676 2.621 5.480 . 0 0 "[ . 1 . 2]" 1
191 1 39 ARG H 1 39 ARG HD3 3.650 . 5.500 4.073 2.552 5.503 0.003 13 0 "[ . 1 . 2]" 1
192 1 39 ARG HA 1 40 ARG H 2.595 . 3.390 2.531 2.206 2.944 . 0 0 "[ . 1 . 2]" 1
193 1 21 ALA MB 1 32 GLY H 2.725 . 3.650 3.043 2.310 3.661 0.011 10 0 "[ . 1 . 2]" 1
194 1 25 ARG H 1 27 GLU H 3.390 . 4.980 3.944 3.821 4.072 . 0 0 "[ . 1 . 2]" 1
195 1 30 PRO HG3 1 31 GLY H 3.190 . 4.580 4.275 3.807 4.598 0.018 15 0 "[ . 1 . 2]" 1
196 1 24 CYS HB3 1 31 GLY H 3.190 . 4.580 3.827 3.520 4.550 . 0 0 "[ . 1 . 2]" 1
197 1 24 CYS HB2 1 31 GLY H 3.545 . 5.290 4.544 4.034 5.304 0.014 13 0 "[ . 1 . 2]" 1
198 1 31 GLY H 1 44 THR HB 3.170 . 4.540 3.514 2.995 4.324 . 0 0 "[ . 1 . 2]" 1
199 1 29 PHE HA 1 31 GLY H 3.340 . 4.880 4.361 3.941 4.883 0.003 7 0 "[ . 1 . 2]" 1
200 1 31 GLY H 1 44 THR H 3.225 . 4.650 3.510 3.307 3.712 . 0 0 "[ . 1 . 2]" 1
201 1 24 CYS H 1 24 CYS HB2 2.630 . 3.460 2.367 2.296 2.416 . 0 0 "[ . 1 . 2]" 1
202 1 24 CYS H 1 24 CYS HB3 2.845 . 3.890 3.563 3.535 3.593 . 0 0 "[ . 1 . 2]" 1
203 1 21 ALA HA 1 24 CYS H 3.085 . 4.370 3.658 3.552 3.749 . 0 0 "[ . 1 . 2]" 1
204 1 20 CYS HA 1 24 CYS H 3.300 . 4.800 4.072 3.784 4.222 . 0 0 "[ . 1 . 2]" 1
205 1 22 ASN H 1 24 CYS H 3.420 . 5.040 4.254 4.162 4.414 . 0 0 "[ . 1 . 2]" 1
206 1 21 ALA HA 1 25 ARG H 3.320 . 4.840 3.894 3.677 4.122 . 0 0 "[ . 1 . 2]" 1
207 1 44 THR HA 1 45 THR MG 3.110 . 4.420 3.737 3.457 3.957 . 0 0 "[ . 1 . 2]" 1
208 1 45 THR H 1 45 THR MG 2.725 . 3.650 2.188 1.985 2.340 . 0 0 "[ . 1 . 2]" 1
209 1 44 THR MG 1 45 THR H 2.760 . 3.720 2.942 2.547 3.369 . 0 0 "[ . 1 . 2]" 1
210 1 4 GLN HA 1 45 THR H 2.865 . 3.930 3.161 2.915 3.394 . 0 0 "[ . 1 . 2]" 1
211 1 7 SER H 1 7 SER HB3 2.765 . 3.730 2.919 2.373 3.493 . 0 0 "[ . 1 . 2]" 1
212 1 7 SER H 1 7 SER HB2 2.765 . 3.730 2.735 2.518 3.545 . 0 0 "[ . 1 . 2]" 1
213 1 6 GLN HA 1 7 SER H 2.450 . 3.100 2.153 2.087 2.288 . 0 0 "[ . 1 . 2]" 1
214 1 6 GLN HG2 1 7 SER H 3.650 . 5.500 4.510 2.835 5.186 . 0 0 "[ . 1 . 2]" 1
215 1 6 GLN HG3 1 7 SER H 3.650 . 5.500 3.893 2.914 4.673 . 0 0 "[ . 1 . 2]" 1
216 1 6 GLN H 1 6 GLN HG2 3.540 . 5.280 2.962 1.855 4.588 . 0 0 "[ . 1 . 2]" 1
217 1 6 GLN H 1 6 GLN HG3 3.540 . 5.280 3.664 3.118 4.489 . 0 0 "[ . 1 . 2]" 1
218 1 5 SER HB2 1 6 GLN H 3.490 . 5.180 4.091 2.998 4.419 . 0 0 "[ . 1 . 2]" 1
219 1 5 SER HB3 1 6 GLN H 3.490 . 5.180 3.691 2.975 4.314 . 0 0 "[ . 1 . 2]" 1
220 1 5 SER HA 1 6 GLN H 2.425 . 3.050 2.212 2.119 2.330 . 0 0 "[ . 1 . 2]" 1
221 1 6 GLN H 1 42 PHE QE 3.125 . 4.450 3.519 3.068 3.730 . 0 0 "[ . 1 . 2]" 1
222 1 10 PHE QD 1 24 CYS H 3.650 . 5.500 4.756 4.341 5.249 . 0 0 "[ . 1 . 2]" 1
223 1 6 GLN H 1 42 PHE QD 3.205 . 4.610 3.425 2.912 3.985 . 0 0 "[ . 1 . 2]" 1
224 1 5 SER H 1 6 GLN H 3.465 . 5.130 4.319 4.174 4.404 . 0 0 "[ . 1 . 2]" 1
225 1 6 GLN HB2 1 6 GLN HE21 3.650 . 5.500 3.477 1.818 4.461 . 0 0 "[ . 1 . 2]" 1
226 1 6 GLN HB3 1 6 GLN HE21 3.650 . 5.500 3.484 1.839 4.536 . 0 0 "[ . 1 . 2]" 1
227 1 6 GLN HB2 1 6 GLN HE22 3.650 . 5.500 4.169 3.433 4.704 . 0 0 "[ . 1 . 2]" 1
228 1 6 GLN HB3 1 6 GLN HE22 3.650 . 5.500 4.250 3.466 5.345 . 0 0 "[ . 1 . 2]" 1
229 1 14 CYS H 1 15 LEU H 3.395 . 4.990 2.687 2.473 2.948 . 0 0 "[ . 1 . 2]" 1
230 1 44 THR HA 1 45 THR H 2.365 . 2.930 2.145 2.089 2.214 . 0 0 "[ . 1 . 2]" 1
231 1 45 THR H 1 46 HIS H 3.355 . 4.910 4.346 4.261 4.439 . 0 0 "[ . 1 . 2]" 1
232 1 29 PHE QD 1 45 THR MG 2.850 . 3.900 3.638 3.399 3.910 0.010 8 0 "[ . 1 . 2]" 1
233 1 5 SER H 1 45 THR MG 2.900 . 4.000 3.557 2.736 3.947 . 0 0 "[ . 1 . 2]" 1
234 1 45 THR MG 1 46 HIS H 2.910 . 4.020 3.284 2.929 3.558 . 0 0 "[ . 1 . 2]" 1
235 1 4 GLN H 1 45 THR MG 3.245 . 4.690 4.193 3.530 4.563 . 0 0 "[ . 1 . 2]" 1
236 1 29 PHE QD 1 45 THR HB 2.800 . 3.800 2.022 1.837 2.248 . 0 0 "[ . 1 . 2]" 1
237 1 29 PHE QE 1 45 THR HB 2.950 . 4.100 2.463 2.008 2.819 . 0 0 "[ . 1 . 2]" 1
238 1 24 CYS HB2 1 26 THR H 3.650 . 5.500 5.246 5.094 5.456 . 0 0 "[ . 1 . 2]" 1
239 1 24 CYS HB2 1 29 PHE H 3.650 . 5.500 5.178 4.951 5.405 . 0 0 "[ . 1 . 2]" 1
240 1 24 CYS HB3 1 29 PHE H 3.315 . 4.830 4.093 3.869 4.358 . 0 0 "[ . 1 . 2]" 1
241 1 46 HIS HB2 1 47 CYS H 3.440 . 5.080 4.074 2.951 4.398 . 0 0 "[ . 1 . 2]" 1
242 1 46 HIS HB3 1 47 CYS H 3.440 . 5.080 3.640 2.890 4.203 . 0 0 "[ . 1 . 2]" 1
243 1 45 THR HB 1 46 HIS H 2.790 . 3.780 3.796 3.634 3.847 0.067 1 0 "[ . 1 . 2]" 1
244 1 29 PHE QD 1 46 HIS H 3.485 . 5.170 4.607 4.127 5.042 . 0 0 "[ . 1 . 2]" 1
245 1 34 CYS HA 1 40 ARG H 3.385 . 4.970 4.633 3.646 4.974 0.004 10 0 "[ . 1 . 2]" 1
246 1 40 ARG H 1 42 PHE QE 3.165 . 4.530 3.937 3.171 4.319 . 0 0 "[ . 1 . 2]" 1
247 1 35 ARG H 1 39 ARG HA 3.300 . 4.800 4.570 3.870 4.855 0.055 5 0 "[ . 1 . 2]" 1
248 1 34 CYS HB3 1 35 ARG H 3.185 . 4.570 3.160 2.828 3.539 . 0 0 "[ . 1 . 2]" 1
249 1 34 CYS HB2 1 35 ARG H 3.185 . 4.570 4.107 3.855 4.288 . 0 0 "[ . 1 . 2]" 1
250 1 35 ARG H 1 42 PHE QD 3.020 . 4.240 3.009 2.295 3.546 . 0 0 "[ . 1 . 2]" 1
251 1 35 ARG H 1 42 PHE QE 3.440 . 5.080 4.118 3.210 4.772 . 0 0 "[ . 1 . 2]" 1
252 1 35 ARG H 1 40 ARG H 2.875 . 3.950 3.898 3.397 4.009 0.059 14 0 "[ . 1 . 2]" 1
253 1 41 CYS HB3 1 42 PHE H 3.345 . 4.890 4.217 4.021 4.343 . 0 0 "[ . 1 . 2]" 1
254 1 41 CYS HB2 1 42 PHE H 3.345 . 4.890 4.222 4.089 4.379 . 0 0 "[ . 1 . 2]" 1
255 1 41 CYS HA 1 42 PHE H 2.505 . 3.210 2.114 2.074 2.156 . 0 0 "[ . 1 . 2]" 1
256 1 40 ARG H 1 41 CYS H 3.440 . 5.080 4.472 4.327 4.558 . 0 0 "[ . 1 . 2]" 1
257 1 40 ARG HA 1 41 CYS H 2.520 . 3.240 2.202 2.057 2.323 . 0 0 "[ . 1 . 2]" 1
258 1 41 CYS H 1 41 CYS HB2 2.805 . 3.810 2.673 2.548 2.901 . 0 0 "[ . 1 . 2]" 1
259 1 40 ARG HB2 1 41 CYS H 3.140 . 4.480 3.969 3.776 4.143 . 0 0 "[ . 1 . 2]" 1
260 1 41 CYS H 1 41 CYS HB3 2.805 . 3.810 2.417 2.362 2.547 . 0 0 "[ . 1 . 2]" 1
261 1 40 ARG HB3 1 41 CYS H 3.140 . 4.480 3.111 2.440 4.171 . 0 0 "[ . 1 . 2]" 1
262 1 33 ARG H 1 34 CYS H 3.440 . 5.080 4.346 4.281 4.403 . 0 0 "[ . 1 . 2]" 1
263 1 46 HIS HA 1 47 CYS H 2.425 . 3.050 2.156 2.077 2.273 . 0 0 "[ . 1 . 2]" 1
264 1 24 CYS HB3 1 29 PHE QD 3.075 . 4.350 3.430 3.074 3.583 . 0 0 "[ . 1 . 2]" 1
265 1 37 PHE HB2 1 38 ARG H 3.105 . 4.410 3.672 2.550 4.410 . 0 0 "[ . 1 . 2]" 1
266 1 42 PHE HB2 1 43 CYS H 3.030 . 4.260 4.255 4.071 4.347 0.087 16 0 "[ . 1 . 2]" 1
267 1 5 SER HA 1 42 PHE QE 3.230 . 4.660 4.077 3.345 4.668 0.008 15 0 "[ . 1 . 2]" 1
268 1 24 CYS HA 1 29 PHE QE 3.545 . 5.290 4.673 4.322 5.259 . 0 0 "[ . 1 . 2]" 1
269 1 40 ARG H 1 42 PHE QD 3.425 . 5.050 4.437 4.041 4.745 . 0 0 "[ . 1 . 2]" 1
270 1 14 CYS H 1 40 ARG H 3.620 . 5.440 4.894 4.351 5.534 0.094 8 0 "[ . 1 . 2]" 1
271 1 19 ASN HB2 1 20 CYS H 3.095 . 4.390 3.122 2.303 3.888 . 0 0 "[ . 1 . 2]" 1
272 1 19 ASN HB3 1 20 CYS H 3.095 . 4.390 3.064 2.327 3.651 . 0 0 "[ . 1 . 2]" 1
273 1 40 ARG HB2 1 42 PHE QE 2.705 . 3.610 2.565 1.949 3.645 0.035 1 0 "[ . 1 . 2]" 1
274 1 33 ARG HB3 1 34 CYS H 2.875 . 3.950 3.186 2.245 3.751 . 0 0 "[ . 1 . 2]" 1
275 1 42 PHE H 1 42 PHE HB2 2.950 . 4.100 2.477 2.273 2.608 . 0 0 "[ . 1 . 2]" 1
276 1 42 PHE H 1 42 PHE HB3 2.950 . 4.100 3.614 3.499 3.689 . 0 0 "[ . 1 . 2]" 1
277 1 10 PHE HB3 1 41 CYS H 3.270 . 4.740 4.228 3.704 4.532 . 0 0 "[ . 1 . 2]" 1
278 1 23 VAL HA 1 25 ARG H 3.350 . 4.900 4.315 4.065 4.535 . 0 0 "[ . 1 . 2]" 1
279 1 23 VAL HA 1 26 THR MG 2.825 . 3.850 3.111 1.911 3.892 0.042 6 0 "[ . 1 . 2]" 1
280 1 10 PHE HB2 1 23 VAL HB 3.350 . 4.900 3.542 3.152 4.077 . 0 0 "[ . 1 . 2]" 1
281 1 4 GLN HA 1 44 THR MG 3.225 . 4.650 4.030 3.682 4.448 . 0 0 "[ . 1 . 2]" 1
282 1 4 GLN HA 1 45 THR MG 2.935 . 4.070 3.357 2.538 3.768 . 0 0 "[ . 1 . 2]" 1
283 1 24 CYS HB2 1 43 CYS HA 3.410 . 5.020 3.890 3.476 4.368 . 0 0 "[ . 1 . 2]" 1
284 1 26 THR HA 1 26 THR MG 2.575 . 3.350 2.575 2.251 3.241 . 0 0 "[ . 1 . 2]" 1
285 1 40 ARG HB3 1 42 PHE QE 2.705 . 3.610 2.918 1.950 3.631 0.021 15 0 "[ . 1 . 2]" 1
286 1 35 ARG HG2 1 42 PHE QE 3.475 . 5.150 3.924 2.974 5.169 0.019 20 0 "[ . 1 . 2]" 1
287 1 35 ARG HG3 1 42 PHE QE 3.475 . 5.150 4.286 3.231 5.195 0.045 16 0 "[ . 1 . 2]" 1
288 1 4 GLN HB2 1 42 PHE QD 2.965 . 4.130 3.150 2.588 3.743 . 0 0 "[ . 1 . 2]" 1
289 1 4 GLN HB3 1 42 PHE QD 2.965 . 4.130 2.522 2.015 3.113 . 0 0 "[ . 1 . 2]" 1
290 1 6 GLN HG2 1 42 PHE QE 3.650 . 5.500 4.475 3.769 5.529 0.029 17 0 "[ . 1 . 2]" 1
291 1 6 GLN HG3 1 42 PHE QE 3.650 . 5.500 4.876 3.050 5.533 0.033 7 0 "[ . 1 . 2]" 1
292 1 6 GLN HA 1 42 PHE QE 3.135 . 4.470 3.964 3.506 4.427 . 0 0 "[ . 1 . 2]" 1
293 1 5 SER HB2 1 42 PHE QD 3.650 . 5.500 5.367 4.983 5.512 0.012 14 0 "[ . 1 . 2]" 1
294 1 5 SER HB3 1 42 PHE QD 3.650 . 5.500 5.391 4.895 5.530 0.030 19 0 "[ . 1 . 2]" 1
295 1 42 PHE HA 1 42 PHE QD 2.885 . 3.970 3.033 2.873 3.162 . 0 0 "[ . 1 . 2]" 1
296 1 4 GLN HA 1 42 PHE QD 3.430 . 5.060 4.151 3.771 4.476 . 0 0 "[ . 1 . 2]" 1
297 1 10 PHE QE 1 14 CYS HA 2.820 . 3.840 2.953 2.409 3.160 . 0 0 "[ . 1 . 2]" 1
298 1 10 PHE QD 1 14 CYS HA 3.270 . 4.740 4.651 4.133 4.822 0.082 18 0 "[ . 1 . 2]" 1
299 1 10 PHE QE 1 13 PRO HA 3.310 . 4.820 3.248 2.970 3.691 . 0 0 "[ . 1 . 2]" 1
300 1 10 PHE QD 1 23 VAL HA 3.535 . 5.270 4.994 4.660 5.299 0.029 20 0 "[ . 1 . 2]" 1
301 1 10 PHE QE 1 19 ASN HB3 3.105 . 4.410 2.599 2.104 3.112 . 0 0 "[ . 1 . 2]" 1
302 1 10 PHE QD 1 23 VAL HB 2.640 . 3.480 2.421 1.964 2.830 . 0 0 "[ . 1 . 2]" 1
303 1 10 PHE QE 1 23 VAL HB 3.065 . 4.330 4.057 3.497 4.346 0.016 20 0 "[ . 1 . 2]" 1
304 1 10 PHE QD 1 23 VAL MG2 2.660 . 3.520 2.153 1.926 3.083 . 0 0 "[ . 1 . 2]" 1
305 1 10 PHE QE 1 23 VAL MG2 3.390 . 4.980 3.457 2.856 4.956 . 0 0 "[ . 1 . 2]" 1
306 1 15 LEU HA 1 15 LEU MD1 3.065 . 4.330 3.321 2.013 3.886 . 0 0 "[ . 1 . 2]" 1
307 1 15 LEU HB2 1 15 LEU MD1 2.830 . 3.860 2.481 2.296 3.219 . 0 0 "[ . 1 . 2]" 1
308 1 15 LEU HB2 1 15 LEU MD2 2.830 . 3.860 2.881 2.358 3.216 . 0 0 "[ . 1 . 2]" 1
309 1 15 LEU HB3 1 15 LEU MD1 2.830 . 3.860 2.595 2.299 3.241 . 0 0 "[ . 1 . 2]" 1
310 1 23 VAL HA 1 23 VAL MG2 2.640 . 3.480 2.328 2.267 2.406 . 0 0 "[ . 1 . 2]" 1
311 1 23 VAL MG2 1 26 THR MG 3.650 . 5.500 4.207 2.971 4.911 . 0 0 "[ . 1 . 2]" 1
312 1 9 ARG HG2 1 23 VAL MG1 3.650 . 5.500 3.025 2.163 5.025 . 0 0 "[ . 1 . 2]" 1
313 1 9 ARG HG3 1 23 VAL MG1 3.650 . 5.500 2.366 1.847 4.449 . 0 0 "[ . 1 . 2]" 1
314 1 23 VAL MG1 1 26 THR MG 3.650 . 5.500 4.307 2.908 5.333 . 0 0 "[ . 1 . 2]" 1
315 1 21 ALA HA 1 24 CYS HB2 2.805 . 3.810 2.672 2.620 2.737 . 0 0 "[ . 1 . 2]" 1
316 1 37 PHE HA 1 37 PHE QE 3.460 . 5.120 4.679 4.523 4.859 . 0 0 "[ . 1 . 2]" 1
317 1 38 ARG HA 1 38 ARG HD2 3.555 . 5.310 4.103 2.028 4.919 . 0 0 "[ . 1 . 2]" 1
318 1 38 ARG HA 1 38 ARG HD3 3.555 . 5.310 4.165 2.014 4.841 . 0 0 "[ . 1 . 2]" 1
319 1 39 ARG HA 1 39 ARG HD2 3.450 . 5.100 3.806 2.766 4.929 . 0 0 "[ . 1 . 2]" 1
320 1 39 ARG HA 1 39 ARG HD3 3.450 . 5.100 3.419 1.888 4.899 . 0 0 "[ . 1 . 2]" 1
321 1 29 PHE QE 1 45 THR HA 3.320 . 4.840 4.613 4.216 4.886 0.046 13 0 "[ . 1 . 2]" 1
322 1 24 CYS HA 1 29 PHE QD 2.875 . 3.950 2.821 2.412 3.305 . 0 0 "[ . 1 . 2]" 1
323 1 25 ARG HA 1 25 ARG HD2 3.650 . 5.500 4.267 1.953 4.889 . 0 0 "[ . 1 . 2]" 1
324 1 25 ARG HA 1 25 ARG HD3 3.650 . 5.500 4.305 2.182 4.871 . 0 0 "[ . 1 . 2]" 1
325 1 25 ARG HA 1 25 ARG HG2 3.025 . 4.250 3.276 2.750 3.841 . 0 0 "[ . 1 . 2]" 1
326 1 25 ARG HA 1 25 ARG HG3 3.025 . 4.250 2.769 2.453 3.763 . 0 0 "[ . 1 . 2]" 1
327 1 45 THR HA 1 45 THR MG 2.790 . 3.780 3.237 3.227 3.247 . 0 0 "[ . 1 . 2]" 1
328 1 29 PHE QE 1 45 THR MG 2.840 . 3.880 2.824 2.430 3.170 . 0 0 "[ . 1 . 2]" 1
329 1 4 GLN HG2 1 44 THR MG 3.300 . 4.800 3.253 2.266 4.393 . 0 0 "[ . 1 . 2]" 1
330 1 4 GLN HG3 1 44 THR MG 3.300 . 4.800 3.432 2.373 4.822 0.022 15 0 "[ . 1 . 2]" 1
331 1 22 ASN HA 1 25 ARG HB2 3.035 . 4.270 3.289 2.547 4.126 . 0 0 "[ . 1 . 2]" 1
332 1 22 ASN HA 1 25 ARG HB3 3.035 . 4.270 2.556 2.046 3.321 . 0 0 "[ . 1 . 2]" 1
333 1 3 CYS H 1 3 CYS QB 2.630 . 3.460 2.529 2.316 2.721 . 0 0 "[ . 1 . 2]" 1
334 1 3 CYS QB 1 4 GLN H 2.545 . 3.290 2.915 2.330 3.253 . 0 0 "[ . 1 . 2]" 1
335 1 3 CYS QB 1 45 THR H 3.370 . 4.940 3.592 3.114 4.174 . 0 0 "[ . 1 . 2]" 1
336 1 3 CYS QB 1 45 THR MG 2.960 . 4.120 2.038 1.814 2.611 . 0 0 "[ . 1 . 2]" 1
337 1 3 CYS QB 1 47 CYS H 3.225 . 4.650 4.009 3.424 4.692 0.042 10 0 "[ . 1 . 2]" 1
338 1 3 CYS QB 1 47 CYS HA 3.115 . 4.430 4.378 3.066 4.608 0.178 8 0 "[ . 1 . 2]" 1
339 1 4 GLN H 1 4 GLN QB 2.720 . 3.640 2.558 2.406 2.752 . 0 0 "[ . 1 . 2]" 1
340 1 4 GLN H 1 4 GLN QG 2.795 . 3.790 3.075 2.687 3.793 0.003 11 0 "[ . 1 . 2]" 1
341 1 4 GLN HA 1 5 SER QB 3.285 . 4.770 4.154 3.833 4.355 . 0 0 "[ . 1 . 2]" 1
342 1 4 GLN QB 1 5 SER H 2.910 . 4.020 3.164 2.540 3.329 . 0 0 "[ . 1 . 2]" 1
343 1 4 GLN QB 1 42 PHE QB 2.835 . 3.870 1.861 1.758 2.141 0.042 3 0 "[ . 1 . 2]" 1
344 1 4 GLN QB 1 42 PHE QD 2.700 . 3.600 2.405 1.966 2.737 . 0 0 "[ . 1 . 2]" 1
345 1 4 GLN QB 1 42 PHE QE 3.365 . 4.930 4.165 3.641 4.449 . 0 0 "[ . 1 . 2]" 1
346 1 4 GLN QG 1 42 PHE QB 3.325 . 4.850 3.294 2.906 3.582 . 0 0 "[ . 1 . 2]" 1
347 1 4 GLN QG 1 42 PHE QD 3.105 . 4.410 4.353 3.947 4.491 0.081 12 0 "[ . 1 . 2]" 1
348 1 4 GLN QG 1 44 THR MG 2.995 . 4.190 2.882 2.118 3.999 . 0 0 "[ . 1 . 2]" 1
349 1 4 GLN QE 1 44 THR MG 3.240 . 4.680 3.234 1.815 4.685 0.005 10 0 "[ . 1 . 2]" 1
350 1 5 SER H 1 5 SER QB 2.675 . 3.550 2.542 2.396 3.117 . 0 0 "[ . 1 . 2]" 1
351 1 5 SER H 1 42 PHE QB 3.210 . 4.620 3.417 3.033 3.771 . 0 0 "[ . 1 . 2]" 1
352 1 5 SER QB 1 29 PHE QE 3.045 . 4.290 3.732 3.033 4.342 0.052 13 0 "[ . 1 . 2]" 1
353 1 5 SER QB 1 43 CYS H 3.315 . 4.830 3.993 3.645 4.664 . 0 0 "[ . 1 . 2]" 1
354 1 5 SER QB 1 45 THR MG 2.825 . 3.850 3.355 2.458 3.862 0.012 1 0 "[ . 1 . 2]" 1
355 1 6 GLN H 1 6 GLN QB 2.440 . 3.080 2.468 2.162 2.698 . 0 0 "[ . 1 . 2]" 1
356 1 6 GLN H 1 6 GLN QG 3.160 . 4.520 2.764 1.842 4.001 . 0 0 "[ . 1 . 2]" 1
357 1 6 GLN HA 1 42 PHE QB 3.445 . 5.090 3.692 3.292 4.181 . 0 0 "[ . 1 . 2]" 1
358 1 6 GLN QB 1 6 GLN QE 2.915 . 4.030 2.821 1.785 3.711 0.015 16 0 "[ . 1 . 2]" 1
359 1 6 GLN QB 1 7 SER H 2.765 . 3.730 3.224 2.597 3.783 0.053 11 0 "[ . 1 . 2]" 1
360 1 6 GLN QB 1 42 PHE QE 2.455 . 3.110 2.880 2.603 3.146 0.036 18 0 "[ . 1 . 2]" 1
361 1 6 GLN QG 1 7 SER H 3.280 . 4.760 3.645 2.602 4.345 . 0 0 "[ . 1 . 2]" 1
362 1 7 SER H 1 7 SER QB 2.490 . 3.180 2.426 2.184 2.784 . 0 0 "[ . 1 . 2]" 1
363 1 7 SER QB 1 9 ARG H 3.550 . 5.300 3.815 3.057 4.496 . 0 0 "[ . 1 . 2]" 1
364 1 7 SER QB 1 10 PHE H 3.005 . 4.210 3.294 2.795 3.637 . 0 0 "[ . 1 . 2]" 1
365 1 7 SER QB 1 10 PHE HB2 2.940 . 4.080 2.149 1.872 2.681 . 0 0 "[ . 1 . 2]" 1
366 1 7 SER QB 1 10 PHE HB3 3.070 . 4.340 2.695 2.193 3.380 . 0 0 "[ . 1 . 2]" 1
367 1 7 SER QB 1 10 PHE QD 3.290 . 4.780 3.688 3.281 4.106 . 0 0 "[ . 1 . 2]" 1
368 1 7 SER QB 1 41 CYS QB 2.795 . 3.790 2.795 2.362 3.797 0.007 3 0 "[ . 1 . 2]" 1
369 1 8 HIS H 1 8 HIS QB 2.680 . 3.560 2.367 2.171 2.520 . 0 0 "[ . 1 . 2]" 1
370 1 8 HIS QB 1 8 HIS HD2 2.595 . 3.390 2.808 2.610 2.939 . 0 0 "[ . 1 . 2]" 1
371 1 8 HIS QB 1 9 ARG H 2.830 . 3.860 2.765 2.440 3.273 . 0 0 "[ . 1 . 2]" 1
372 1 8 HIS QB 1 23 VAL QG 3.540 . 5.280 5.145 4.591 5.428 0.148 16 0 "[ . 1 . 2]" 1
373 1 9 ARG H 1 9 ARG QG 2.665 . 3.530 2.114 1.820 2.553 . 0 0 "[ . 1 . 2]" 1
374 1 9 ARG H 1 23 VAL QG 3.120 . 4.440 3.396 2.763 3.740 . 0 0 "[ . 1 . 2]" 1
375 1 9 ARG HA 1 9 ARG QG 2.710 . 3.620 3.299 2.377 3.373 . 0 0 "[ . 1 . 2]" 1
376 1 9 ARG HA 1 9 ARG QD 3.175 . 4.550 4.483 4.178 4.567 0.017 20 0 "[ . 1 . 2]" 1
377 1 9 ARG HA 1 23 VAL QG 3.620 . 5.440 4.355 3.809 4.716 . 0 0 "[ . 1 . 2]" 1
378 1 9 ARG QB 1 10 PHE H 3.115 . 4.430 3.947 3.549 4.032 . 0 0 "[ . 1 . 2]" 1
379 1 9 ARG QB 1 23 VAL QG 2.925 . 4.050 3.439 1.892 3.792 . 0 0 "[ . 1 . 2]" 1
380 1 9 ARG QG 1 10 PHE H 3.210 . 4.620 3.527 3.087 4.432 . 0 0 "[ . 1 . 2]" 1
381 1 9 ARG QG 1 23 VAL QG 2.840 . 3.880 2.038 1.819 3.563 . 0 0 "[ . 1 . 2]" 1
382 1 9 ARG QD 1 23 VAL QG 2.940 . 4.080 2.936 2.419 3.373 . 0 0 "[ . 1 . 2]" 1
383 1 9 ARG QD 1 27 GLU HA 3.570 . 5.340 4.063 3.434 4.734 . 0 0 "[ . 1 . 2]" 1
384 1 9 ARG QD 1 27 GLU QB 2.965 . 4.130 4.156 3.917 4.216 0.086 4 0 "[ . 1 . 2]" 1
385 1 9 ARG QD 1 27 GLU QG 3.205 . 4.610 2.285 2.003 2.581 . 0 0 "[ . 1 . 2]" 1
386 1 10 PHE H 1 23 VAL QG 2.805 . 3.810 3.125 2.740 3.479 . 0 0 "[ . 1 . 2]" 1
387 1 10 PHE HA 1 23 VAL QG 2.610 . 3.420 2.096 1.800 2.499 0.000 9 0 "[ . 1 . 2]" 1
388 1 10 PHE HB2 1 23 VAL QG 2.590 . 3.380 2.302 1.936 2.803 . 0 0 "[ . 1 . 2]" 1
389 1 10 PHE HB2 1 41 CYS QB 3.095 . 4.390 3.174 2.909 3.544 . 0 0 "[ . 1 . 2]" 1
390 1 10 PHE HB3 1 41 CYS QB 3.210 . 4.620 3.250 2.648 3.919 . 0 0 "[ . 1 . 2]" 1
391 1 10 PHE QD 1 11 ARG QG 3.405 . 5.010 4.577 4.032 5.111 0.101 20 0 "[ . 1 . 2]" 1
392 1 10 PHE QD 1 14 CYS QB 3.450 . 5.100 4.651 4.196 4.946 . 0 0 "[ . 1 . 2]" 1
393 1 10 PHE QD 1 19 ASN QB 3.245 . 4.690 4.174 3.279 4.730 0.040 5 0 "[ . 1 . 2]" 1
394 1 10 PHE QD 1 20 CYS QB 3.330 . 4.860 4.464 4.040 4.862 0.002 18 0 "[ . 1 . 2]" 1
395 1 10 PHE QD 1 23 VAL QG 2.390 . 2.980 2.001 1.903 2.194 . 0 0 "[ . 1 . 2]" 1
396 1 10 PHE QE 1 11 ARG QG 3.570 . 5.340 5.005 4.086 5.415 0.075 12 0 "[ . 1 . 2]" 1
397 1 10 PHE QE 1 14 CYS QB 2.950 . 4.100 3.576 2.930 3.985 . 0 0 "[ . 1 . 2]" 1
398 1 10 PHE QE 1 19 ASN QB 2.780 . 3.760 2.470 1.944 2.929 . 0 0 "[ . 1 . 2]" 1
399 1 10 PHE QE 1 20 CYS QB 3.075 . 4.350 3.166 2.706 3.711 . 0 0 "[ . 1 . 2]" 1
400 1 10 PHE QE 1 23 VAL QG 2.745 . 3.690 3.251 2.831 3.693 0.003 6 0 "[ . 1 . 2]" 1
401 1 10 PHE QE 1 41 CYS QB 3.000 . 4.200 3.098 2.899 3.354 . 0 0 "[ . 1 . 2]" 1
402 1 11 ARG H 1 11 ARG QG 2.665 . 3.530 2.306 1.956 3.229 . 0 0 "[ . 1 . 2]" 1
403 1 11 ARG H 1 23 VAL QG 3.260 . 4.720 3.295 2.385 3.778 . 0 0 "[ . 1 . 2]" 1
404 1 11 ARG HA 1 11 ARG QD 2.985 . 4.170 4.191 3.862 4.293 0.123 3 0 "[ . 1 . 2]" 1
405 1 11 ARG QB 1 12 GLY H 2.910 . 4.020 3.122 2.774 3.517 . 0 0 "[ . 1 . 2]" 1
406 1 11 ARG QG 1 12 GLY H 3.350 . 4.900 4.178 3.770 4.459 . 0 0 "[ . 1 . 2]" 1
407 1 12 GLY QA 1 13 PRO QD 2.320 . 2.840 2.061 2.006 2.116 . 0 0 "[ . 1 . 2]" 1
408 1 13 PRO HA 1 39 ARG QB 3.015 . 4.230 3.300 2.358 4.243 0.013 15 0 "[ . 1 . 2]" 1
409 1 13 PRO QB 1 14 CYS H 2.890 . 3.980 2.907 2.586 3.239 . 0 0 "[ . 1 . 2]" 1
410 1 13 PRO QB 1 15 LEU QD 3.035 . 4.270 2.493 1.896 2.960 . 0 0 "[ . 1 . 2]" 1
411 1 14 CYS H 1 14 CYS QB 2.630 . 3.460 2.438 2.198 2.647 . 0 0 "[ . 1 . 2]" 1
412 1 14 CYS H 1 39 ARG QB 2.880 . 3.960 2.641 2.015 3.494 . 0 0 "[ . 1 . 2]" 1
413 1 14 CYS QB 1 41 CYS H 3.185 . 4.570 3.013 2.667 3.422 . 0 0 "[ . 1 . 2]" 1
414 1 15 LEU H 1 15 LEU QB 2.540 . 3.280 2.434 2.339 2.535 . 0 0 "[ . 1 . 2]" 1
415 1 15 LEU HA 1 15 LEU QD 2.450 . 3.100 2.219 1.977 2.802 . 0 0 "[ . 1 . 2]" 1
416 1 15 LEU QB 1 15 LEU QD 2.290 . 2.780 1.969 1.931 2.088 . 0 0 "[ . 1 . 2]" 1
417 1 15 LEU QB 1 16 ARG H 2.695 . 3.590 2.876 2.344 3.361 . 0 0 "[ . 1 . 2]" 1
418 1 15 LEU QD 1 39 ARG QB 3.095 . 4.390 2.977 2.158 3.537 . 0 0 "[ . 1 . 2]" 1
419 1 15 LEU QD 1 39 ARG QD 2.810 . 3.820 2.622 1.982 3.644 . 0 0 "[ . 1 . 2]" 1
420 1 16 ARG H 1 16 ARG QB 2.645 . 3.490 2.435 2.238 2.576 . 0 0 "[ . 1 . 2]" 1
421 1 16 ARG H 1 16 ARG QG 3.130 . 4.460 2.820 2.316 4.089 . 0 0 "[ . 1 . 2]" 1
422 1 16 ARG QB 1 16 ARG QD 2.560 . 3.320 2.471 2.083 2.928 . 0 0 "[ . 1 . 2]" 1
423 1 19 ASN HA 1 19 ASN QD 3.045 . 4.290 3.460 1.894 4.125 . 0 0 "[ . 1 . 2]" 1
424 1 19 ASN QB 1 19 ASN QD 2.510 . 3.220 2.200 2.104 2.703 . 0 0 "[ . 1 . 2]" 1
425 1 19 ASN QB 1 22 ASN H 3.570 . 5.340 4.902 4.675 5.159 . 0 0 "[ . 1 . 2]" 1
426 1 19 ASN QB 1 23 VAL QG 3.235 . 4.670 3.659 3.022 4.615 . 0 0 "[ . 1 . 2]" 1
427 1 20 CYS HA 1 23 VAL QG 3.085 . 4.370 3.375 2.190 3.737 . 0 0 "[ . 1 . 2]" 1
428 1 20 CYS QB 1 21 ALA H 2.745 . 3.690 2.378 2.291 2.484 . 0 0 "[ . 1 . 2]" 1
429 1 21 ALA HA 1 31 GLY QA 3.430 . 5.060 3.055 2.266 3.997 . 0 0 "[ . 1 . 2]" 1
430 1 21 ALA HA 1 32 GLY QA 2.965 . 4.130 3.092 2.074 4.149 0.019 6 0 "[ . 1 . 2]" 1
431 1 21 ALA MB 1 31 GLY QA 2.860 . 3.920 3.052 2.297 3.830 . 0 0 "[ . 1 . 2]" 1
432 1 22 ASN H 1 22 ASN QB 2.585 . 3.370 2.310 2.236 2.436 . 0 0 "[ . 1 . 2]" 1
433 1 22 ASN H 1 22 ASN QD 3.260 . 4.720 4.270 3.391 4.560 . 0 0 "[ . 1 . 2]" 1
434 1 22 ASN HA 1 22 ASN QD 3.050 . 4.300 3.623 1.816 4.091 . 0 0 "[ . 1 . 2]" 1
435 1 22 ASN HA 1 25 ARG QB 2.775 . 3.750 2.465 1.983 3.190 . 0 0 "[ . 1 . 2]" 1
436 1 22 ASN QB 1 23 VAL H 2.800 . 3.800 2.571 2.262 2.897 . 0 0 "[ . 1 . 2]" 1
437 1 23 VAL H 1 23 VAL QG 2.555 . 3.310 2.227 2.131 2.317 . 0 0 "[ . 1 . 2]" 1
438 1 23 VAL HA 1 23 VAL QG 2.380 . 2.960 2.140 2.103 2.292 . 0 0 "[ . 1 . 2]" 1
439 1 23 VAL QG 1 24 CYS H 2.820 . 3.840 2.993 2.069 3.306 . 0 0 "[ . 1 . 2]" 1
440 1 23 VAL QG 1 24 CYS HA 3.240 . 4.680 3.285 3.030 3.630 . 0 0 "[ . 1 . 2]" 1
441 1 23 VAL QG 1 24 CYS HB2 3.620 . 5.440 4.596 3.607 4.983 . 0 0 "[ . 1 . 2]" 1
442 1 23 VAL QG 1 26 THR H 3.500 . 5.200 4.313 4.022 4.557 . 0 0 "[ . 1 . 2]" 1
443 1 23 VAL QG 1 26 THR MG 3.180 . 4.560 3.749 2.757 4.467 . 0 0 "[ . 1 . 2]" 1
444 1 23 VAL QG 1 27 GLU H 3.400 . 5.000 4.036 3.881 4.227 . 0 0 "[ . 1 . 2]" 1
445 1 23 VAL QG 1 27 GLU HA 3.620 . 5.440 5.200 4.964 5.400 . 0 0 "[ . 1 . 2]" 1
446 1 23 VAL QG 1 27 GLU QB 3.250 . 4.700 3.833 3.551 4.133 . 0 0 "[ . 1 . 2]" 1
447 1 23 VAL QG 1 27 GLU QG 3.045 . 4.290 2.619 2.344 2.985 . 0 0 "[ . 1 . 2]" 1
448 1 24 CYS HA 1 27 GLU QG 2.990 . 4.180 3.325 2.457 3.897 . 0 0 "[ . 1 . 2]" 1
449 1 24 CYS HB2 1 29 PHE QB 3.090 . 4.380 3.589 3.404 3.814 . 0 0 "[ . 1 . 2]" 1
450 1 24 CYS HB3 1 29 PHE QB 3.030 . 4.260 2.098 1.924 2.281 . 0 0 "[ . 1 . 2]" 1
451 1 24 CYS HB3 1 43 CYS QB 3.250 . 4.700 2.616 2.278 2.936 . 0 0 "[ . 1 . 2]" 1
452 1 25 ARG H 1 25 ARG QB 2.485 . 3.170 2.221 2.108 2.338 . 0 0 "[ . 1 . 2]" 1
453 1 25 ARG HA 1 25 ARG QG 2.755 . 3.710 2.598 2.390 3.120 . 0 0 "[ . 1 . 2]" 1
454 1 25 ARG HA 1 25 ARG QD 3.270 . 4.740 3.742 1.925 4.262 . 0 0 "[ . 1 . 2]" 1
455 1 25 ARG QB 1 25 ARG QD 2.550 . 3.300 2.324 2.029 2.823 . 0 0 "[ . 1 . 2]" 1
456 1 27 GLU H 1 27 GLU QG 2.465 . 3.130 2.566 2.276 2.834 . 0 0 "[ . 1 . 2]" 1
457 1 27 GLU HA 1 27 GLU QG 2.560 . 3.320 2.555 2.253 2.994 . 0 0 "[ . 1 . 2]" 1
458 1 29 PHE H 1 29 PHE QB 2.625 . 3.450 2.445 2.366 2.532 . 0 0 "[ . 1 . 2]" 1
459 1 29 PHE HA 1 30 PRO QD 2.485 . 3.170 2.058 1.951 2.205 . 0 0 "[ . 1 . 2]" 1
460 1 29 PHE QB 1 30 PRO QD 2.920 . 4.040 2.273 2.097 2.552 . 0 0 "[ . 1 . 2]" 1
461 1 29 PHE QB 1 31 GLY H 2.895 . 3.990 2.857 2.500 3.251 . 0 0 "[ . 1 . 2]" 1
462 1 29 PHE QB 1 45 THR MG 3.570 . 5.340 4.883 4.495 5.189 . 0 0 "[ . 1 . 2]" 1
463 1 29 PHE QD 1 30 PRO QD 2.815 . 3.830 2.683 2.425 2.775 . 0 0 "[ . 1 . 2]" 1
464 1 29 PHE QD 1 43 CYS QB 2.875 . 3.950 2.739 2.470 3.037 . 0 0 "[ . 1 . 2]" 1
465 1 29 PHE QE 1 30 PRO QD 3.245 . 4.690 4.699 4.500 4.754 0.064 3 0 "[ . 1 . 2]" 1
466 1 30 PRO QG 1 31 GLY H 2.795 . 3.790 3.010 2.213 3.807 0.017 15 0 "[ . 1 . 2]" 1
467 1 30 PRO QG 1 44 THR HB 3.135 . 4.470 3.869 2.766 4.500 0.030 14 0 "[ . 1 . 2]" 1
468 1 30 PRO QG 1 44 THR MG 3.360 . 4.920 3.882 3.046 4.554 . 0 0 "[ . 1 . 2]" 1
469 1 30 PRO QD 1 31 GLY H 2.735 . 3.670 2.803 2.330 3.095 . 0 0 "[ . 1 . 2]" 1
470 1 30 PRO QD 1 45 THR HA 3.230 . 4.660 2.590 2.093 2.994 . 0 0 "[ . 1 . 2]" 1
471 1 30 PRO QD 1 45 THR HB 3.285 . 4.770 3.599 3.137 4.043 . 0 0 "[ . 1 . 2]" 1
472 1 32 GLY QA 1 43 CYS HA 3.190 . 4.580 2.070 1.937 2.337 . 0 0 "[ . 1 . 2]" 1
473 1 32 GLY QA 1 44 THR H 3.135 . 4.470 2.402 1.996 2.790 . 0 0 "[ . 1 . 2]" 1
474 1 33 ARG H 1 33 ARG QG 3.235 . 4.670 3.292 2.390 4.337 . 0 0 "[ . 1 . 2]" 1
475 1 33 ARG H 1 33 ARG QD 3.265 . 4.730 4.358 3.721 4.733 0.003 4 0 "[ . 1 . 2]" 1
476 1 33 ARG QB 1 33 ARG QD 2.555 . 3.310 2.323 2.091 2.818 . 0 0 "[ . 1 . 2]" 1
477 1 33 ARG QB 1 33 ARG HE 3.275 . 4.750 3.282 1.828 4.045 . 0 0 "[ . 1 . 2]" 1
478 1 33 ARG QB 1 34 CYS H 2.555 . 3.310 2.641 1.988 3.393 0.083 4 0 "[ . 1 . 2]" 1
479 1 34 CYS H 1 34 CYS QB 2.615 . 3.430 2.399 2.294 2.472 . 0 0 "[ . 1 . 2]" 1
480 1 34 CYS QB 1 35 ARG H 2.795 . 3.790 3.059 2.765 3.374 . 0 0 "[ . 1 . 2]" 1
481 1 35 ARG H 1 35 ARG QB 2.720 . 3.640 2.696 2.328 3.150 . 0 0 "[ . 1 . 2]" 1
482 1 35 ARG H 1 35 ARG QG 3.260 . 4.720 3.885 2.682 4.290 . 0 0 "[ . 1 . 2]" 1
483 1 35 ARG QB 1 36 GLY H 2.990 . 4.180 2.690 1.988 3.980 . 0 0 "[ . 1 . 2]" 1
484 1 35 ARG QB 1 42 PHE QD 2.850 . 3.900 2.901 2.161 3.956 0.056 7 0 "[ . 1 . 2]" 1
485 1 35 ARG QG 1 36 GLY H 3.230 . 4.660 3.436 2.770 4.293 . 0 0 "[ . 1 . 2]" 1
486 1 35 ARG QG 1 42 PHE QE 3.110 . 4.420 3.575 2.761 4.085 . 0 0 "[ . 1 . 2]" 1
487 1 35 ARG QD 1 42 PHE QE 3.480 . 5.160 4.307 2.357 5.217 0.057 6 0 "[ . 1 . 2]" 1
488 1 37 PHE H 1 37 PHE QB 2.540 . 3.280 2.361 2.174 2.697 . 0 0 "[ . 1 . 2]" 1
489 1 37 PHE QB 1 38 ARG H 2.810 . 3.820 2.835 2.515 3.457 . 0 0 "[ . 1 . 2]" 1
490 1 37 PHE QB 1 39 ARG H 3.570 . 5.340 4.423 4.196 4.733 . 0 0 "[ . 1 . 2]" 1
491 1 37 PHE QD 1 38 ARG QG 3.070 . 4.340 3.259 2.690 3.759 . 0 0 "[ . 1 . 2]" 1
492 1 37 PHE QE 1 38 ARG QG 3.570 . 5.340 5.021 4.249 5.438 0.098 5 0 "[ . 1 . 2]" 1
493 1 38 ARG H 1 38 ARG QB 2.650 . 3.500 2.422 2.346 2.511 . 0 0 "[ . 1 . 2]" 1
494 1 38 ARG H 1 38 ARG QG 2.800 . 3.800 2.429 2.151 2.652 . 0 0 "[ . 1 . 2]" 1
495 1 38 ARG HA 1 38 ARG QG 2.760 . 3.720 2.555 2.301 3.034 . 0 0 "[ . 1 . 2]" 1
496 1 38 ARG HA 1 38 ARG QD 3.190 . 4.580 3.581 1.986 4.286 . 0 0 "[ . 1 . 2]" 1
497 1 39 ARG HA 1 39 ARG QG 2.635 . 3.470 2.706 2.387 3.145 . 0 0 "[ . 1 . 2]" 1
498 1 39 ARG QB 1 39 ARG QD 2.515 . 3.230 2.331 2.068 2.647 . 0 0 "[ . 1 . 2]" 1
499 1 39 ARG QB 1 39 ARG HE 2.985 . 4.170 3.425 1.825 4.067 . 0 0 "[ . 1 . 2]" 1
500 1 40 ARG H 1 40 ARG QB 2.570 . 3.340 2.425 2.291 2.666 . 0 0 "[ . 1 . 2]" 1
501 1 40 ARG QB 1 41 CYS H 2.850 . 3.900 2.963 2.411 3.703 . 0 0 "[ . 1 . 2]" 1
502 1 40 ARG QB 1 42 PHE QE 2.410 . 3.020 2.136 1.933 2.564 . 0 0 "[ . 1 . 2]" 1
503 1 40 ARG QG 1 41 CYS H 3.320 . 4.840 3.704 2.345 4.574 . 0 0 "[ . 1 . 2]" 1
504 1 41 CYS H 1 41 CYS QB 2.540 . 3.280 2.244 2.204 2.305 . 0 0 "[ . 1 . 2]" 1
505 1 41 CYS QB 1 42 PHE H 3.010 . 4.220 3.758 3.656 3.877 . 0 0 "[ . 1 . 2]" 1
506 1 42 PHE H 1 42 PHE QB 2.595 . 3.390 2.436 2.247 2.557 . 0 0 "[ . 1 . 2]" 1
507 1 42 PHE QB 1 43 CYS H 2.755 . 3.710 3.180 2.870 3.429 . 0 0 "[ . 1 . 2]" 1
508 1 43 CYS H 1 43 CYS QB 2.580 . 3.360 2.365 2.315 2.426 . 0 0 "[ . 1 . 2]" 1
509 1 43 CYS QB 1 44 THR H 2.885 . 3.970 3.190 3.052 3.279 . 0 0 "[ . 1 . 2]" 1
510 1 46 HIS H 1 46 HIS QB 2.485 . 3.170 2.490 2.287 2.923 . 0 0 "[ . 1 . 2]" 1
511 1 46 HIS QB 1 47 CYS H 3.125 . 4.450 3.324 2.821 3.747 . 0 0 "[ . 1 . 2]" 1
512 1 47 CYS H 1 47 CYS QB 2.630 . 3.460 2.437 2.257 2.676 . 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 24
_Distance_constraint_stats_list.Viol_count 68
_Distance_constraint_stats_list.Viol_total 32.465
_Distance_constraint_stats_list.Viol_max 0.098
_Distance_constraint_stats_list.Viol_rms 0.0111
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0034
_Distance_constraint_stats_list.Viol_average_violations_only 0.0239
_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 3 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 5 SER 0.046 0.034 17 0 "[ . 1 . 2]"
1 18 SER 0.212 0.042 18 0 "[ . 1 . 2]"
1 20 CYS 0.531 0.059 11 0 "[ . 1 . 2]"
1 21 ALA 0.005 0.005 3 0 "[ . 1 . 2]"
1 22 ASN 0.327 0.042 18 0 "[ . 1 . 2]"
1 23 VAL 0.688 0.098 11 0 "[ . 1 . 2]"
1 24 CYS 0.534 0.059 11 0 "[ . 1 . 2]"
1 25 ARG 0.005 0.005 3 0 "[ . 1 . 2]"
1 26 THR 0.115 0.036 4 0 "[ . 1 . 2]"
1 27 GLU 0.688 0.098 11 0 "[ . 1 . 2]"
1 29 PHE 0.003 0.003 2 0 "[ . 1 . 2]"
1 31 GLY 0.008 0.008 14 0 "[ . 1 . 2]"
1 33 ARG 0.015 0.010 19 0 "[ . 1 . 2]"
1 42 PHE 0.015 0.010 19 0 "[ . 1 . 2]"
1 43 CYS 0.046 0.034 17 0 "[ . 1 . 2]"
1 44 THR 0.008 0.008 14 0 "[ . 1 . 2]"
1 45 THR 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 18 SER O 1 22 ASN H 0.000 . 2.000 1.974 1.838 2.042 0.042 18 0 "[ . 1 . 2]" 2
2 1 18 SER O 1 22 ASN N 0.000 . 3.000 2.875 2.744 2.952 . 0 0 "[ . 1 . 2]" 2
3 1 20 CYS O 1 24 CYS H 0.000 . 2.000 2.010 1.876 2.059 0.059 11 0 "[ . 1 . 2]" 2
4 1 20 CYS O 1 24 CYS N 0.000 . 3.000 2.984 2.840 3.038 0.038 11 0 "[ . 1 . 2]" 2
5 1 21 ALA O 1 25 ARG H 0.000 . 2.000 1.864 1.729 2.005 0.005 3 0 "[ . 1 . 2]" 2
6 1 21 ALA O 1 25 ARG N 0.000 . 3.000 2.753 2.635 2.861 . 0 0 "[ . 1 . 2]" 2
7 1 22 ASN O 1 26 THR H 0.000 . 2.000 1.943 1.802 2.036 0.036 4 0 "[ . 1 . 2]" 2
8 1 22 ASN O 1 26 THR N 0.000 . 3.000 2.870 2.732 2.977 . 0 0 "[ . 1 . 2]" 2
9 1 23 VAL O 1 27 GLU H 0.000 . 2.000 2.034 1.989 2.098 0.098 11 0 "[ . 1 . 2]" 2
10 1 23 VAL O 1 27 GLU N 0.000 . 3.000 2.884 2.819 2.970 . 0 0 "[ . 1 . 2]" 2
11 1 24 CYS O 1 29 PHE H 0.000 . 2.000 1.828 1.755 2.003 0.003 2 0 "[ . 1 . 2]" 2
12 1 24 CYS O 1 29 PHE N 0.000 . 3.000 2.745 2.690 2.866 . 0 0 "[ . 1 . 2]" 2
13 1 33 ARG H 1 42 PHE O 0.000 . 2.000 1.846 1.750 2.005 0.005 19 0 "[ . 1 . 2]" 2
14 1 33 ARG N 1 42 PHE O 0.000 . 3.000 2.788 2.710 2.951 . 0 0 "[ . 1 . 2]" 2
15 1 33 ARG O 1 42 PHE H 0.000 . 2.000 1.810 1.703 2.010 0.010 19 0 "[ . 1 . 2]" 2
16 1 33 ARG O 1 42 PHE N 0.000 . 3.000 2.768 2.679 2.956 . 0 0 "[ . 1 . 2]" 2
17 1 5 SER O 1 43 CYS H 0.000 . 2.000 1.810 1.719 1.909 . 0 0 "[ . 1 . 2]" 2
18 1 5 SER O 1 43 CYS N 0.000 . 3.000 2.672 2.621 2.726 . 0 0 "[ . 1 . 2]" 2
19 1 3 CYS O 1 45 THR H 0.000 . 2.000 1.766 1.695 1.838 . 0 0 "[ . 1 . 2]" 2
20 1 3 CYS O 1 45 THR N 0.000 . 3.000 2.735 2.678 2.787 . 0 0 "[ . 1 . 2]" 2
21 1 5 SER H 1 43 CYS O 0.000 . 2.000 1.901 1.716 2.034 0.034 17 0 "[ . 1 . 2]" 2
22 1 5 SER N 1 43 CYS O 0.000 . 3.000 2.861 2.686 3.001 0.001 17 0 "[ . 1 . 2]" 2
23 1 31 GLY O 1 44 THR H 0.000 . 2.000 1.882 1.763 2.008 0.008 14 0 "[ . 1 . 2]" 2
24 1 31 GLY O 1 44 THR N 0.000 . 3.000 2.801 2.713 2.922 . 0 0 "[ . 1 . 2]" 2
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