NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
601675 |
2n7f   |
25804 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2n7f
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 415
_Distance_constraint_stats_list.Viol_count 824
_Distance_constraint_stats_list.Viol_total 649.697
_Distance_constraint_stats_list.Viol_max 0.222
_Distance_constraint_stats_list.Viol_rms 0.0171
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0039
_Distance_constraint_stats_list.Viol_average_violations_only 0.0394
_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 ARG 1.359 0.143 13 0 "[ . 1 . 2]"
1 2 ASP 1.435 0.106 3 0 "[ . 1 . 2]"
1 3 CYS 1.439 0.143 13 0 "[ . 1 . 2]"
1 4 GLN 6.601 0.125 18 0 "[ . 1 . 2]"
1 5 GLU 3.020 0.163 2 0 "[ . 1 . 2]"
1 6 LYS 8.387 0.222 18 0 "[ . 1 . 2]"
1 7 TRP 5.022 0.199 1 0 "[ . 1 . 2]"
1 8 GLU 2.817 0.116 16 0 "[ . 1 . 2]"
1 9 TYR 0.616 0.051 18 0 "[ . 1 . 2]"
1 10 CYS 1.476 0.116 16 0 "[ . 1 . 2]"
1 11 ILE 0.178 0.127 19 0 "[ . 1 . 2]"
1 12 VAL 0.000 0.000 . 0 "[ . 1 . 2]"
1 14 ILE 0.000 0.000 . 0 "[ . 1 . 2]"
1 17 PHE 0.000 0.000 . 0 "[ . 1 . 2]"
1 18 VAL 0.000 0.000 . 0 "[ . 1 . 2]"
1 19 TYR 0.000 0.000 . 0 "[ . 1 . 2]"
1 20 CYS 1.530 0.103 17 0 "[ . 1 . 2]"
1 21 CYS 3.399 0.125 1 0 "[ . 1 . 2]"
1 22 PRO 2.026 0.106 4 0 "[ . 1 . 2]"
1 23 GLY 0.443 0.044 20 0 "[ . 1 . 2]"
1 24 LEU 6.330 0.127 4 0 "[ . 1 . 2]"
1 25 ILE 2.186 0.127 4 0 "[ . 1 . 2]"
1 26 CYS 0.809 0.065 6 0 "[ . 1 . 2]"
1 27 GLY 0.189 0.057 1 0 "[ . 1 . 2]"
1 28 PRO 0.744 0.068 18 0 "[ . 1 . 2]"
1 29 PHE 1.126 0.138 1 0 "[ . 1 . 2]"
1 30 VAL 1.206 0.068 6 0 "[ . 1 . 2]"
1 31 CYS 2.767 0.121 6 0 "[ . 1 . 2]"
1 32 VAL 7.715 0.222 18 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 1 ARG HA 1 2 ASP H 2.830 . 2.830 2.295 2.032 2.658 . 0 0 "[ . 1 . 2]" 1
2 1 1 ARG HA 1 2 ASP HB2 5.500 . 5.500 4.676 4.373 5.592 0.092 7 0 "[ . 1 . 2]" 1
3 1 1 ARG HA 1 2 ASP QB 4.770 . 4.770 4.210 4.027 4.419 . 0 0 "[ . 1 . 2]" 1
4 1 1 ARG HA 1 2 ASP HB3 5.500 . 5.500 4.925 4.343 5.593 0.093 12 0 "[ . 1 . 2]" 1
5 1 1 ARG QB 1 1 ARG HE 3.780 . 3.780 2.450 1.845 3.837 0.057 6 0 "[ . 1 . 2]" 1
6 1 1 ARG QB 1 2 ASP H 3.480 . 3.480 2.713 1.959 3.560 0.080 6 0 "[ . 1 . 2]" 1
7 1 1 ARG QB 1 2 ASP HA 4.530 . 4.530 4.227 3.847 4.584 0.054 12 0 "[ . 1 . 2]" 1
8 1 1 ARG QB 1 3 CYS H 4.590 . 4.590 4.321 3.519 4.733 0.143 13 0 "[ . 1 . 2]" 1
9 1 1 ARG QD 1 2 ASP H 4.840 . 4.840 4.179 2.289 4.840 0.000 18 0 "[ . 1 . 2]" 1
10 1 1 ARG HE 1 2 ASP H 5.190 . 5.190 4.122 2.864 5.296 0.106 3 0 "[ . 1 . 2]" 1
11 1 2 ASP H 1 2 ASP HB2 3.960 . 3.960 2.840 2.332 3.795 . 0 0 "[ . 1 . 2]" 1
12 1 2 ASP H 1 2 ASP QB 3.180 . 3.180 2.412 2.254 2.859 . 0 0 "[ . 1 . 2]" 1
13 1 2 ASP H 1 2 ASP HB3 3.960 . 3.960 2.832 2.418 3.612 . 0 0 "[ . 1 . 2]" 1
14 1 2 ASP H 1 3 CYS H 4.180 . 4.180 4.056 3.604 4.255 0.075 19 0 "[ . 1 . 2]" 1
15 1 2 ASP HA 1 3 CYS H 2.950 . 2.950 2.166 2.035 3.047 0.097 13 0 "[ . 1 . 2]" 1
16 1 2 ASP QB 1 3 CYS H 4.060 . 4.060 3.670 2.136 3.990 . 0 0 "[ . 1 . 2]" 1
17 1 2 ASP HB2 1 3 CYS H 4.740 . 4.740 4.227 3.022 4.479 . 0 0 "[ . 1 . 2]" 1
18 1 2 ASP HB3 1 3 CYS H 4.740 . 4.740 4.113 2.162 4.497 . 0 0 "[ . 1 . 2]" 1
19 1 3 CYS H 1 3 CYS HB2 4.140 . 4.140 3.806 3.635 3.980 . 0 0 "[ . 1 . 2]" 1
20 1 3 CYS H 1 3 CYS QB 3.610 . 3.610 3.092 2.525 3.344 . 0 0 "[ . 1 . 2]" 1
21 1 3 CYS H 1 3 CYS HB3 4.140 . 4.140 3.281 2.576 3.598 . 0 0 "[ . 1 . 2]" 1
22 1 3 CYS HA 1 4 GLN H 3.170 . 3.170 2.526 2.327 2.647 . 0 0 "[ . 1 . 2]" 1
23 1 3 CYS HA 1 4 GLN HB2 5.500 . 5.500 5.526 5.473 5.550 0.050 1 0 "[ . 1 . 2]" 1
24 1 3 CYS HA 1 4 GLN HB3 4.660 . 4.660 4.049 4.003 4.102 . 0 0 "[ . 1 . 2]" 1
25 1 3 CYS HA 1 4 GLN HG2 5.220 . 5.220 4.306 4.072 4.563 . 0 0 "[ . 1 . 2]" 1
26 1 3 CYS HA 1 21 CYS H 5.120 . 5.120 4.864 4.596 5.133 0.013 16 0 "[ . 1 . 2]" 1
27 1 3 CYS QB 1 4 GLN H 3.280 . 3.280 2.184 2.043 2.454 . 0 0 "[ . 1 . 2]" 1
28 1 3 CYS QB 1 21 CYS H 3.980 . 3.980 2.783 2.519 3.038 . 0 0 "[ . 1 . 2]" 1
29 1 3 CYS QB 1 21 CYS HA 3.200 . 3.200 2.126 1.981 2.397 . 0 0 "[ . 1 . 2]" 1
30 1 3 CYS QB 1 22 PRO HD2 4.730 . 4.730 3.805 3.506 3.990 . 0 0 "[ . 1 . 2]" 1
31 1 3 CYS QB 1 22 PRO HD3 4.060 . 4.060 3.425 3.139 3.691 . 0 0 "[ . 1 . 2]" 1
32 1 3 CYS HB2 1 4 GLN H 3.780 . 3.780 2.202 2.057 2.484 . 0 0 "[ . 1 . 2]" 1
33 1 3 CYS HB2 1 21 CYS H 4.830 . 4.830 2.810 2.539 3.074 . 0 0 "[ . 1 . 2]" 1
34 1 3 CYS HB2 1 21 CYS HA 3.650 . 3.650 2.190 2.025 2.477 . 0 0 "[ . 1 . 2]" 1
35 1 3 CYS HB2 1 22 PRO HD2 5.420 . 5.420 4.257 3.963 4.445 . 0 0 "[ . 1 . 2]" 1
36 1 3 CYS HB2 1 22 PRO HD3 4.680 . 4.680 4.043 3.709 4.369 . 0 0 "[ . 1 . 2]" 1
37 1 3 CYS HB3 1 4 GLN H 3.780 . 3.780 3.620 3.484 3.812 0.032 19 0 "[ . 1 . 2]" 1
38 1 3 CYS HB3 1 21 CYS H 4.830 . 4.830 4.496 4.215 4.766 . 0 0 "[ . 1 . 2]" 1
39 1 3 CYS HB3 1 21 CYS HA 3.650 . 3.650 2.893 2.659 3.194 . 0 0 "[ . 1 . 2]" 1
40 1 3 CYS HB3 1 22 PRO HD2 5.420 . 5.420 4.288 3.910 4.519 . 0 0 "[ . 1 . 2]" 1
41 1 3 CYS HB3 1 22 PRO HD3 4.680 . 4.680 3.703 3.361 3.990 . 0 0 "[ . 1 . 2]" 1
42 1 4 GLN H 1 4 GLN HB2 3.790 . 3.790 3.768 3.737 3.798 0.008 11 0 "[ . 1 . 2]" 1
43 1 4 GLN H 1 4 GLN HB3 3.780 . 3.780 2.802 2.729 2.932 . 0 0 "[ . 1 . 2]" 1
44 1 4 GLN H 1 4 GLN HE21 4.860 . 4.860 4.309 3.584 4.831 . 0 0 "[ . 1 . 2]" 1
45 1 4 GLN H 1 4 GLN HG2 3.900 . 3.900 2.305 2.190 2.464 . 0 0 "[ . 1 . 2]" 1
46 1 4 GLN H 1 4 GLN HG3 4.100 . 4.100 3.341 3.201 3.513 . 0 0 "[ . 1 . 2]" 1
47 1 4 GLN H 1 5 GLU H 4.750 . 4.750 4.389 4.318 4.452 . 0 0 "[ . 1 . 2]" 1
48 1 4 GLN H 1 5 GLU HA 5.500 . 5.500 5.077 4.887 5.212 . 0 0 "[ . 1 . 2]" 1
49 1 4 GLN H 1 20 CYS HA 3.670 . 3.670 2.372 2.037 2.588 . 0 0 "[ . 1 . 2]" 1
50 1 4 GLN H 1 21 CYS H 4.120 . 4.120 2.874 2.709 3.024 . 0 0 "[ . 1 . 2]" 1
51 1 4 GLN H 1 21 CYS HA 4.550 . 4.550 4.042 3.867 4.182 . 0 0 "[ . 1 . 2]" 1
52 1 4 GLN H 1 21 CYS HB2 4.820 . 4.820 4.849 4.820 4.889 0.069 15 0 "[ . 1 . 2]" 1
53 1 4 GLN H 1 21 CYS HB3 5.500 . 5.500 5.497 5.339 5.552 0.052 19 0 "[ . 1 . 2]" 1
54 1 4 GLN H 1 24 LEU MD1 5.190 . 5.190 4.891 4.742 5.108 . 0 0 "[ . 1 . 2]" 1
55 1 4 GLN HA 1 4 GLN HG3 4.110 . 4.110 3.703 3.672 3.749 . 0 0 "[ . 1 . 2]" 1
56 1 4 GLN HA 1 5 GLU H 2.920 . 2.920 2.257 2.163 2.298 . 0 0 "[ . 1 . 2]" 1
57 1 4 GLN HA 1 5 GLU HB2 4.480 . 4.480 4.504 4.318 4.561 0.081 13 0 "[ . 1 . 2]" 1
58 1 4 GLN HA 1 5 GLU HG2 5.500 . 5.500 4.379 3.469 5.172 . 0 0 "[ . 1 . 2]" 1
59 1 4 GLN HA 1 5 GLU HG3 5.070 . 5.070 4.300 3.579 5.160 0.090 1 0 "[ . 1 . 2]" 1
60 1 4 GLN HA 1 21 CYS H 5.500 . 5.500 4.591 4.483 4.723 . 0 0 "[ . 1 . 2]" 1
61 1 4 GLN HB2 1 4 GLN HE22 5.060 . 5.060 4.570 4.306 4.728 . 0 0 "[ . 1 . 2]" 1
62 1 4 GLN HB2 1 5 GLU H 4.050 . 4.050 2.594 2.376 2.790 . 0 0 "[ . 1 . 2]" 1
63 1 4 GLN HB3 1 4 GLN HE21 4.110 . 4.110 3.807 2.718 4.235 0.125 18 0 "[ . 1 . 2]" 1
64 1 4 GLN HB3 1 4 GLN HE22 4.500 . 4.500 4.314 3.689 4.548 0.048 18 0 "[ . 1 . 2]" 1
65 1 4 GLN HB3 1 5 GLU H 4.270 . 4.270 3.861 3.731 4.006 . 0 0 "[ . 1 . 2]" 1
66 1 4 GLN HB3 1 20 CYS HA 3.940 . 3.940 4.006 3.967 4.043 0.103 17 0 "[ . 1 . 2]" 1
67 1 4 GLN HB3 1 21 CYS H 5.180 . 5.180 5.195 5.083 5.239 0.059 18 0 "[ . 1 . 2]" 1
68 1 4 GLN HE21 1 20 CYS HA 3.940 . 3.940 3.188 2.996 3.547 . 0 0 "[ . 1 . 2]" 1
69 1 4 GLN HE21 1 21 CYS H 5.350 . 5.350 5.393 5.148 5.475 0.125 1 0 "[ . 1 . 2]" 1
70 1 4 GLN HE22 1 4 GLN HG2 4.040 . 4.040 3.445 3.353 3.685 . 0 0 "[ . 1 . 2]" 1
71 1 4 GLN HE22 1 8 GLU QB 4.340 . 4.340 3.823 2.841 4.310 . 0 0 "[ . 1 . 2]" 1
72 1 4 GLN HE22 1 8 GLU HG3 5.500 . 5.500 5.339 4.491 5.615 0.115 1 0 "[ . 1 . 2]" 1
73 1 4 GLN HE22 1 9 TYR H 5.500 . 5.500 4.640 3.917 5.545 0.045 7 0 "[ . 1 . 2]" 1
74 1 4 GLN HG2 1 5 GLU H 4.490 . 4.490 4.482 4.335 4.562 0.072 16 0 "[ . 1 . 2]" 1
75 1 4 GLN HG2 1 20 CYS HA 4.670 . 4.670 1.938 1.858 2.002 . 0 0 "[ . 1 . 2]" 1
76 1 4 GLN HG2 1 21 CYS H 5.420 . 5.420 3.795 3.498 3.908 . 0 0 "[ . 1 . 2]" 1
77 1 4 GLN HG3 1 5 GLU H 4.160 . 4.160 3.434 3.251 3.558 . 0 0 "[ . 1 . 2]" 1
78 1 4 GLN HG3 1 20 CYS HA 4.310 . 4.310 2.656 2.180 3.313 . 0 0 "[ . 1 . 2]" 1
79 1 4 GLN HG3 1 20 CYS QB 3.710 . 3.710 3.074 2.396 3.734 0.024 6 0 "[ . 1 . 2]" 1
80 1 4 GLN HG3 1 21 CYS H 5.250 . 5.250 3.902 3.701 4.044 . 0 0 "[ . 1 . 2]" 1
81 1 5 GLU H 1 5 GLU HB2 3.070 . 3.070 2.273 2.112 2.379 . 0 0 "[ . 1 . 2]" 1
82 1 5 GLU H 1 5 GLU HB3 3.560 . 3.560 3.522 3.405 3.567 0.007 16 0 "[ . 1 . 2]" 1
83 1 5 GLU H 1 5 GLU HG2 3.660 . 3.660 3.010 2.157 3.667 0.007 20 0 "[ . 1 . 2]" 1
84 1 5 GLU H 1 5 GLU HG3 3.400 . 3.400 2.796 2.146 3.477 0.077 4 0 "[ . 1 . 2]" 1
85 1 5 GLU H 1 8 GLU QB 4.310 . 4.310 3.958 3.602 4.239 . 0 0 "[ . 1 . 2]" 1
86 1 5 GLU H 1 8 GLU HG2 3.710 . 3.710 2.948 2.791 3.265 . 0 0 "[ . 1 . 2]" 1
87 1 5 GLU HA 1 5 GLU HG2 3.630 . 3.630 2.445 2.360 2.583 . 0 0 "[ . 1 . 2]" 1
88 1 5 GLU HA 1 5 GLU HG3 3.710 . 3.710 3.261 2.831 3.667 . 0 0 "[ . 1 . 2]" 1
89 1 5 GLU HA 1 6 LYS H 3.030 . 3.030 2.458 2.279 2.679 . 0 0 "[ . 1 . 2]" 1
90 1 5 GLU HA 1 6 LYS HA 4.470 . 4.470 4.128 4.042 4.217 . 0 0 "[ . 1 . 2]" 1
91 1 5 GLU HA 1 6 LYS QB 4.700 . 4.700 4.305 4.030 4.451 . 0 0 "[ . 1 . 2]" 1
92 1 5 GLU HA 1 6 LYS HG2 5.500 . 5.500 4.420 3.819 5.116 . 0 0 "[ . 1 . 2]" 1
93 1 5 GLU HA 1 21 CYS H 4.600 . 4.600 3.869 3.546 4.141 . 0 0 "[ . 1 . 2]" 1
94 1 5 GLU HA 1 24 LEU MD1 3.690 . 3.690 3.098 2.720 3.334 . 0 0 "[ . 1 . 2]" 1
95 1 5 GLU HA 1 24 LEU MD2 5.110 . 5.110 4.797 4.443 4.982 . 0 0 "[ . 1 . 2]" 1
96 1 5 GLU HB3 1 6 LYS H 3.290 . 3.290 2.070 1.807 2.236 . 0 0 "[ . 1 . 2]" 1
97 1 5 GLU HG2 1 6 LYS H 4.050 . 4.050 3.950 3.651 4.213 0.163 2 0 "[ . 1 . 2]" 1
98 1 5 GLU HG2 1 24 LEU MD1 5.270 . 5.270 4.916 4.192 5.309 0.039 6 0 "[ . 1 . 2]" 1
99 1 5 GLU HG3 1 6 LYS H 4.630 . 4.630 4.567 4.296 4.665 0.035 3 0 "[ . 1 . 2]" 1
100 1 6 LYS H 1 6 LYS QB 2.750 . 2.750 2.606 2.437 2.764 0.014 10 0 "[ . 1 . 2]" 1
101 1 6 LYS H 1 6 LYS QD 3.540 . 3.540 3.370 3.063 3.541 0.001 6 0 "[ . 1 . 2]" 1
102 1 6 LYS H 1 6 LYS HG2 4.250 . 4.250 2.035 1.707 2.813 . 0 0 "[ . 1 . 2]" 1
103 1 6 LYS H 1 6 LYS HG3 4.250 . 4.250 3.483 3.031 4.130 . 0 0 "[ . 1 . 2]" 1
104 1 6 LYS H 1 7 TRP HB2 4.980 . 4.980 4.941 4.709 5.002 0.022 4 0 "[ . 1 . 2]" 1
105 1 6 LYS H 1 8 GLU H 4.320 . 4.320 4.305 4.196 4.383 0.063 19 0 "[ . 1 . 2]" 1
106 1 6 LYS H 1 21 CYS H 5.460 . 5.460 5.348 5.172 5.487 0.027 19 0 "[ . 1 . 2]" 1
107 1 6 LYS H 1 24 LEU MD1 3.200 . 3.200 2.941 2.831 3.108 . 0 0 "[ . 1 . 2]" 1
108 1 6 LYS H 1 24 LEU MD2 4.050 . 4.050 3.960 3.780 4.066 0.016 2 0 "[ . 1 . 2]" 1
109 1 6 LYS HA 1 6 LYS QD 4.400 . 4.400 4.336 4.125 4.428 0.028 9 0 "[ . 1 . 2]" 1
110 1 6 LYS HA 1 6 LYS HG2 4.000 . 4.000 3.546 3.447 3.735 . 0 0 "[ . 1 . 2]" 1
111 1 6 LYS HA 1 6 LYS HG3 4.130 . 4.130 3.869 3.826 3.933 . 0 0 "[ . 1 . 2]" 1
112 1 6 LYS HA 1 7 TRP H 3.540 . 3.540 3.524 3.471 3.550 0.010 11 0 "[ . 1 . 2]" 1
113 1 6 LYS HA 1 8 GLU H 3.980 . 3.980 3.621 3.474 3.734 . 0 0 "[ . 1 . 2]" 1
114 1 6 LYS HA 1 8 GLU HG2 4.990 . 4.990 4.816 4.422 5.031 0.041 16 0 "[ . 1 . 2]" 1
115 1 6 LYS HA 1 24 LEU MD1 3.400 . 3.400 2.073 1.965 2.190 . 0 0 "[ . 1 . 2]" 1
116 1 6 LYS HA 1 24 LEU MD2 3.820 . 3.820 3.746 3.573 3.836 0.016 17 0 "[ . 1 . 2]" 1
117 1 6 LYS HA 1 31 CYS H 4.800 . 4.800 3.855 3.698 3.997 . 0 0 "[ . 1 . 2]" 1
118 1 6 LYS HA 1 31 CYS HB3 4.090 . 4.090 2.626 2.349 2.995 . 0 0 "[ . 1 . 2]" 1
119 1 6 LYS HA 1 32 VAL H 5.500 . 5.500 4.069 3.633 4.635 . 0 0 "[ . 1 . 2]" 1
120 1 6 LYS HA 1 32 VAL HA 4.530 . 4.530 4.424 4.251 4.593 0.063 17 0 "[ . 1 . 2]" 1
121 1 6 LYS QB 1 6 LYS QE 4.340 . 4.340 2.648 2.260 3.479 . 0 0 "[ . 1 . 2]" 1
122 1 6 LYS QB 1 7 TRP H 3.900 . 3.900 3.377 3.257 3.489 . 0 0 "[ . 1 . 2]" 1
123 1 6 LYS QB 1 7 TRP HA 5.130 . 5.130 4.265 4.095 4.548 . 0 0 "[ . 1 . 2]" 1
124 1 6 LYS QB 1 31 CYS HB3 4.110 . 4.110 2.891 2.538 3.172 . 0 0 "[ . 1 . 2]" 1
125 1 6 LYS QB 1 32 VAL H 4.610 . 4.610 2.819 2.726 3.103 . 0 0 "[ . 1 . 2]" 1
126 1 6 LYS QB 1 32 VAL HA 4.430 . 4.430 2.048 1.875 2.429 . 0 0 "[ . 1 . 2]" 1
127 1 6 LYS QD 1 7 TRP H 4.700 . 4.700 4.029 3.799 4.208 . 0 0 "[ . 1 . 2]" 1
128 1 6 LYS QD 1 7 TRP HD1 3.840 . 3.840 3.525 3.191 4.039 0.199 1 0 "[ . 1 . 2]" 1
129 1 6 LYS QD 1 7 TRP HE1 3.510 . 3.510 3.268 2.904 3.690 0.180 1 0 "[ . 1 . 2]" 1
130 1 6 LYS QD 1 32 VAL HA 4.260 . 4.260 3.282 2.141 3.698 . 0 0 "[ . 1 . 2]" 1
131 1 6 LYS QE 1 7 TRP HD1 4.380 . 4.380 3.671 2.782 4.347 . 0 0 "[ . 1 . 2]" 1
132 1 6 LYS QE 1 7 TRP HE1 3.830 . 3.830 2.333 1.670 2.970 . 0 0 "[ . 1 . 2]" 1
133 1 6 LYS QE 1 7 TRP HH2 4.740 . 4.740 4.685 4.394 4.788 0.048 15 0 "[ . 1 . 2]" 1
134 1 6 LYS QE 1 7 TRP HZ2 3.520 . 3.520 3.105 2.801 3.291 . 0 0 "[ . 1 . 2]" 1
135 1 6 LYS QE 1 24 LEU MD2 3.750 . 3.750 3.029 2.180 3.832 0.082 1 0 "[ . 1 . 2]" 1
136 1 6 LYS QE 1 32 VAL HA 4.410 . 4.410 2.088 1.769 2.875 . 0 0 "[ . 1 . 2]" 1
137 1 6 LYS HE2 1 7 TRP HE1 4.690 . 4.690 2.363 1.681 3.006 . 0 0 "[ . 1 . 2]" 1
138 1 6 LYS HE2 1 24 LEU MD2 4.370 . 4.370 4.248 3.722 4.450 0.080 6 0 "[ . 1 . 2]" 1
139 1 6 LYS HE3 1 7 TRP HE1 4.690 . 4.690 3.817 2.009 4.632 . 0 0 "[ . 1 . 2]" 1
140 1 6 LYS HE3 1 24 LEU MD2 4.370 . 4.370 3.154 2.195 4.275 . 0 0 "[ . 1 . 2]" 1
141 1 6 LYS HG2 1 7 TRP H 4.030 . 4.030 2.319 1.930 2.647 . 0 0 "[ . 1 . 2]" 1
142 1 6 LYS HG2 1 7 TRP HA 5.500 . 5.500 4.624 3.958 5.147 . 0 0 "[ . 1 . 2]" 1
143 1 6 LYS HG2 1 7 TRP HD1 4.210 . 4.210 3.148 2.582 3.722 . 0 0 "[ . 1 . 2]" 1
144 1 6 LYS HG2 1 7 TRP HE1 4.690 . 4.690 4.144 3.386 4.702 0.012 10 0 "[ . 1 . 2]" 1
145 1 6 LYS HG2 1 32 VAL H 5.500 . 5.500 5.676 5.610 5.722 0.222 18 0 "[ . 1 . 2]" 1
146 1 6 LYS HG3 1 7 TRP H 4.000 . 4.000 2.573 2.138 3.207 . 0 0 "[ . 1 . 2]" 1
147 1 6 LYS HG3 1 7 TRP HA 5.010 . 5.010 3.799 3.693 3.927 . 0 0 "[ . 1 . 2]" 1
148 1 6 LYS HG3 1 7 TRP HD1 3.880 . 3.880 2.971 2.559 3.785 . 0 0 "[ . 1 . 2]" 1
149 1 6 LYS HG3 1 7 TRP HE1 4.150 . 4.150 3.306 3.078 3.682 . 0 0 "[ . 1 . 2]" 1
150 1 6 LYS HG3 1 7 TRP HE3 5.090 . 5.090 4.858 4.605 5.097 0.007 13 0 "[ . 1 . 2]" 1
151 1 6 LYS HG3 1 7 TRP HZ2 5.410 . 5.410 4.683 4.266 5.053 . 0 0 "[ . 1 . 2]" 1
152 1 6 LYS HG3 1 8 GLU H 5.180 . 5.180 5.001 4.754 5.220 0.040 8 0 "[ . 1 . 2]" 1
153 1 6 LYS HG3 1 32 VAL HA 4.350 . 4.350 2.819 1.876 3.556 . 0 0 "[ . 1 . 2]" 1
154 1 7 TRP H 1 7 TRP HD1 4.950 . 4.950 2.991 2.737 3.184 . 0 0 "[ . 1 . 2]" 1
155 1 7 TRP H 1 7 TRP HE1 5.500 . 5.500 4.845 4.634 5.021 . 0 0 "[ . 1 . 2]" 1
156 1 7 TRP H 1 7 TRP HE3 5.020 . 5.020 4.923 4.816 4.989 . 0 0 "[ . 1 . 2]" 1
157 1 7 TRP H 1 8 GLU H 3.900 . 3.900 2.962 2.882 3.073 . 0 0 "[ . 1 . 2]" 1
158 1 7 TRP H 1 8 GLU HG2 5.320 . 5.320 3.845 3.535 4.067 . 0 0 "[ . 1 . 2]" 1
159 1 7 TRP H 1 24 LEU MD1 4.650 . 4.650 4.646 4.546 4.686 0.036 5 0 "[ . 1 . 2]" 1
160 1 7 TRP H 1 24 LEU MD2 5.470 . 5.470 5.374 5.191 5.502 0.032 12 0 "[ . 1 . 2]" 1
161 1 7 TRP H 1 30 VAL HB 5.480 . 5.480 5.149 4.878 5.424 . 0 0 "[ . 1 . 2]" 1
162 1 7 TRP H 1 30 VAL MG2 5.460 . 5.460 5.187 4.567 5.480 0.020 4 0 "[ . 1 . 2]" 1
163 1 7 TRP H 1 31 CYS H 5.500 . 5.500 5.191 4.955 5.354 . 0 0 "[ . 1 . 2]" 1
164 1 7 TRP H 1 31 CYS HB2 4.950 . 4.950 4.686 4.555 4.784 . 0 0 "[ . 1 . 2]" 1
165 1 7 TRP H 1 32 VAL HA 4.960 . 4.960 4.988 4.944 5.015 0.055 14 0 "[ . 1 . 2]" 1
166 1 7 TRP HA 1 7 TRP HD1 4.700 . 4.700 4.443 4.376 4.504 . 0 0 "[ . 1 . 2]" 1
167 1 7 TRP HA 1 7 TRP HE3 3.020 . 3.020 2.544 2.354 2.741 . 0 0 "[ . 1 . 2]" 1
168 1 7 TRP HA 1 7 TRP HZ3 5.050 . 5.050 4.727 4.566 4.919 . 0 0 "[ . 1 . 2]" 1
169 1 7 TRP HA 1 30 VAL HA 5.350 . 5.350 5.062 4.756 5.370 0.020 10 0 "[ . 1 . 2]" 1
170 1 7 TRP HA 1 30 VAL HB 3.680 . 3.680 2.685 2.367 3.048 . 0 0 "[ . 1 . 2]" 1
171 1 7 TRP HA 1 30 VAL MG1 3.850 . 3.850 3.571 3.291 3.862 0.012 4 0 "[ . 1 . 2]" 1
172 1 7 TRP HA 1 30 VAL MG2 3.370 . 3.370 2.880 2.157 3.258 . 0 0 "[ . 1 . 2]" 1
173 1 7 TRP HA 1 31 CYS H 4.490 . 4.490 3.712 3.424 3.954 . 0 0 "[ . 1 . 2]" 1
174 1 7 TRP HA 1 31 CYS HB2 4.790 . 4.790 4.596 4.466 4.792 0.002 7 0 "[ . 1 . 2]" 1
175 1 7 TRP HB2 1 7 TRP HD1 3.410 . 3.410 2.574 2.538 2.649 . 0 0 "[ . 1 . 2]" 1
176 1 7 TRP HB2 1 7 TRP HE1 4.960 . 4.960 4.754 4.724 4.779 . 0 0 "[ . 1 . 2]" 1
177 1 7 TRP HB3 1 7 TRP HD1 3.800 . 3.800 3.699 3.648 3.784 . 0 0 "[ . 1 . 2]" 1
178 1 7 TRP HB3 1 7 TRP HE1 5.250 . 5.250 5.194 5.170 5.212 . 0 0 "[ . 1 . 2]" 1
179 1 7 TRP HB3 1 7 TRP HE3 3.730 . 3.730 2.832 2.740 2.928 . 0 0 "[ . 1 . 2]" 1
180 1 7 TRP HB3 1 8 GLU H 4.500 . 4.500 4.435 4.389 4.477 . 0 0 "[ . 1 . 2]" 1
181 1 7 TRP HD1 1 32 VAL HA 5.500 . 5.500 5.513 5.262 5.574 0.074 11 0 "[ . 1 . 2]" 1
182 1 7 TRP HE1 1 32 VAL HA 5.500 . 5.500 4.661 4.433 4.797 . 0 0 "[ . 1 . 2]" 1
183 1 7 TRP HE1 1 32 VAL HB 5.500 . 5.500 5.536 5.512 5.566 0.066 9 0 "[ . 1 . 2]" 1
184 1 7 TRP HE1 1 32 VAL MG2 4.640 . 4.640 3.985 3.732 4.122 . 0 0 "[ . 1 . 2]" 1
185 1 7 TRP HE3 1 30 VAL HB 4.210 . 4.210 3.707 3.357 4.240 0.030 1 0 "[ . 1 . 2]" 1
186 1 7 TRP HE3 1 30 VAL MG1 4.290 . 4.290 3.632 3.201 4.033 . 0 0 "[ . 1 . 2]" 1
187 1 7 TRP HE3 1 30 VAL MG2 3.160 . 3.160 2.058 1.887 2.320 . 0 0 "[ . 1 . 2]" 1
188 1 7 TRP HE3 1 32 VAL HB 5.500 . 5.500 4.424 4.292 4.619 . 0 0 "[ . 1 . 2]" 1
189 1 7 TRP HH2 1 32 VAL HB 5.090 . 5.090 3.424 3.091 3.598 . 0 0 "[ . 1 . 2]" 1
190 1 7 TRP HH2 1 32 VAL MG2 3.570 . 3.570 2.594 2.522 2.686 . 0 0 "[ . 1 . 2]" 1
191 1 7 TRP HZ2 1 32 VAL HA 5.020 . 5.020 4.430 4.191 4.652 . 0 0 "[ . 1 . 2]" 1
192 1 7 TRP HZ2 1 32 VAL HB 5.500 . 5.500 4.155 3.981 4.260 . 0 0 "[ . 1 . 2]" 1
193 1 7 TRP HZ2 1 32 VAL MG2 3.320 . 3.320 2.458 2.261 2.601 . 0 0 "[ . 1 . 2]" 1
194 1 7 TRP HZ3 1 30 VAL MG1 5.500 . 5.500 4.817 4.338 5.293 . 0 0 "[ . 1 . 2]" 1
195 1 7 TRP HZ3 1 32 VAL HA 5.500 . 5.500 5.443 5.199 5.583 0.083 6 0 "[ . 1 . 2]" 1
196 1 7 TRP HZ3 1 32 VAL HB 5.500 . 5.500 3.576 3.281 3.802 . 0 0 "[ . 1 . 2]" 1
197 1 7 TRP HZ3 1 32 VAL MG2 3.920 . 3.920 3.939 3.865 3.984 0.064 10 0 "[ . 1 . 2]" 1
198 1 8 GLU H 1 8 GLU QB 3.470 . 3.470 2.366 2.269 2.602 . 0 0 "[ . 1 . 2]" 1
199 1 8 GLU H 1 8 GLU HG2 3.240 . 3.240 2.626 2.468 2.777 . 0 0 "[ . 1 . 2]" 1
200 1 8 GLU H 1 10 CYS H 5.110 . 5.110 4.471 3.932 5.148 0.038 15 0 "[ . 1 . 2]" 1
201 1 8 GLU H 1 10 CYS HB2 4.690 . 4.690 4.760 4.696 4.806 0.116 16 0 "[ . 1 . 2]" 1
202 1 8 GLU H 1 30 VAL HB 4.260 . 4.260 3.655 3.186 3.866 . 0 0 "[ . 1 . 2]" 1
203 1 8 GLU H 1 30 VAL MG1 4.470 . 4.470 4.340 3.938 4.519 0.049 4 0 "[ . 1 . 2]" 1
204 1 8 GLU H 1 31 CYS H 4.270 . 4.270 3.675 3.554 3.909 . 0 0 "[ . 1 . 2]" 1
205 1 8 GLU H 1 31 CYS HB2 3.990 . 3.990 3.810 3.639 4.041 0.051 1 0 "[ . 1 . 2]" 1
206 1 8 GLU HA 1 8 GLU HG2 3.510 . 3.510 3.028 2.760 3.206 . 0 0 "[ . 1 . 2]" 1
207 1 8 GLU HA 1 8 GLU HG3 3.870 . 3.870 3.698 3.644 3.771 . 0 0 "[ . 1 . 2]" 1
208 1 8 GLU HA 1 9 TYR HA 5.500 . 5.500 4.290 4.183 4.447 . 0 0 "[ . 1 . 2]" 1
209 1 8 GLU QB 1 9 TYR H 3.830 . 3.830 1.910 1.638 2.156 . 0 0 "[ . 1 . 2]" 1
210 1 8 GLU QB 1 9 TYR HA 5.410 . 5.410 4.231 4.001 4.401 . 0 0 "[ . 1 . 2]" 1
211 1 8 GLU QB 1 10 CYS H 3.920 . 3.920 2.679 2.321 3.322 . 0 0 "[ . 1 . 2]" 1
212 1 8 GLU QB 1 10 CYS HA 5.500 . 5.500 3.919 3.329 5.018 . 0 0 "[ . 1 . 2]" 1
213 1 8 GLU QB 1 31 CYS H 5.350 . 5.350 4.670 4.350 5.349 . 0 0 "[ . 1 . 2]" 1
214 1 8 GLU HG3 1 9 TYR H 4.340 . 4.340 4.259 3.885 4.391 0.051 18 0 "[ . 1 . 2]" 1
215 1 9 TYR H 1 9 TYR HB2 3.860 . 3.860 2.519 2.391 2.765 . 0 0 "[ . 1 . 2]" 1
216 1 9 TYR H 1 9 TYR HB3 3.860 . 3.860 3.559 2.557 3.704 . 0 0 "[ . 1 . 2]" 1
217 1 9 TYR H 1 9 TYR QD 4.160 . 4.160 2.722 2.227 4.182 0.022 12 0 "[ . 1 . 2]" 1
218 1 9 TYR H 1 10 CYS H 4.450 . 4.450 2.528 2.018 2.905 . 0 0 "[ . 1 . 2]" 1
219 1 9 TYR H 1 30 VAL MG1 4.740 . 4.740 4.506 4.009 4.787 0.047 14 0 "[ . 1 . 2]" 1
220 1 9 TYR HA 1 9 TYR QD 3.420 . 3.420 2.718 2.376 3.029 . 0 0 "[ . 1 . 2]" 1
221 1 9 TYR HA 1 9 TYR QE 4.610 . 4.610 4.556 4.331 4.652 0.042 15 0 "[ . 1 . 2]" 1
222 1 9 TYR HA 1 30 VAL HB 5.500 . 5.500 4.814 4.258 5.516 0.016 14 0 "[ . 1 . 2]" 1
223 1 9 TYR HA 1 30 VAL MG1 3.960 . 3.960 2.826 2.354 3.461 . 0 0 "[ . 1 . 2]" 1
224 1 9 TYR QB 1 10 CYS H 3.800 . 3.800 2.881 2.165 3.385 . 0 0 "[ . 1 . 2]" 1
225 1 9 TYR QB 1 30 VAL MG1 5.340 . 5.340 4.474 4.097 4.994 . 0 0 "[ . 1 . 2]" 1
226 1 9 TYR HB2 1 10 CYS H 4.640 . 4.640 3.032 2.200 3.936 . 0 0 "[ . 1 . 2]" 1
227 1 9 TYR HB3 1 10 CYS H 4.640 . 4.640 3.835 2.796 4.216 . 0 0 "[ . 1 . 2]" 1
228 1 10 CYS H 1 30 VAL MG1 5.060 . 5.060 4.441 4.062 4.773 . 0 0 "[ . 1 . 2]" 1
229 1 10 CYS H 1 31 CYS H 5.440 . 5.440 4.912 4.575 5.287 . 0 0 "[ . 1 . 2]" 1
230 1 10 CYS HA 1 11 ILE HA 5.500 . 5.500 4.451 4.325 4.619 . 0 0 "[ . 1 . 2]" 1
231 1 10 CYS HB2 1 11 ILE H 4.890 . 4.890 4.183 3.532 4.619 . 0 0 "[ . 1 . 2]" 1
232 1 10 CYS HB2 1 30 VAL HA 5.500 . 5.500 2.334 2.068 2.926 . 0 0 "[ . 1 . 2]" 1
233 1 10 CYS HB2 1 31 CYS H 3.830 . 3.830 2.634 2.345 2.907 . 0 0 "[ . 1 . 2]" 1
234 1 10 CYS HB3 1 11 ILE H 4.430 . 4.430 3.571 1.981 4.454 0.024 17 0 "[ . 1 . 2]" 1
235 1 11 ILE H 1 11 ILE MD 4.530 . 4.530 3.661 1.795 4.535 0.005 19 0 "[ . 1 . 2]" 1
236 1 11 ILE H 1 11 ILE HG12 4.590 . 4.590 3.054 2.025 4.202 . 0 0 "[ . 1 . 2]" 1
237 1 11 ILE H 1 11 ILE QG 3.750 . 3.750 2.442 1.987 3.877 0.127 19 0 "[ . 1 . 2]" 1
238 1 11 ILE H 1 11 ILE HG13 4.590 . 4.590 2.993 2.003 4.549 . 0 0 "[ . 1 . 2]" 1
239 1 11 ILE H 1 11 ILE MG 4.070 . 4.070 3.288 1.943 3.868 . 0 0 "[ . 1 . 2]" 1
240 1 11 ILE HA 1 11 ILE MG 3.460 . 3.460 2.415 2.194 3.225 . 0 0 "[ . 1 . 2]" 1
241 1 11 ILE HB 1 11 ILE MD 3.540 . 3.540 2.561 2.409 3.285 . 0 0 "[ . 1 . 2]" 1
242 1 11 ILE QG 1 11 ILE MG 3.260 . 3.260 2.320 2.113 2.367 . 0 0 "[ . 1 . 2]" 1
243 1 12 VAL H 1 12 VAL MG1 4.650 . 4.650 2.959 2.149 3.903 . 0 0 "[ . 1 . 2]" 1
244 1 12 VAL H 1 12 VAL QG 3.830 . 3.830 2.275 1.830 2.782 . 0 0 "[ . 1 . 2]" 1
245 1 12 VAL H 1 12 VAL MG2 4.650 . 4.650 2.795 1.864 4.001 . 0 0 "[ . 1 . 2]" 1
246 1 14 ILE H 1 14 ILE MD 5.110 . 5.110 3.953 3.528 4.317 . 0 0 "[ . 1 . 2]" 1
247 1 14 ILE H 1 14 ILE MG 4.570 . 4.570 3.530 2.530 3.926 . 0 0 "[ . 1 . 2]" 1
248 1 14 ILE HA 1 14 ILE QG 3.630 . 3.630 2.936 2.447 3.346 . 0 0 "[ . 1 . 2]" 1
249 1 14 ILE HA 1 14 ILE MG 3.480 . 3.480 2.401 2.286 2.542 . 0 0 "[ . 1 . 2]" 1
250 1 17 PHE H 1 17 PHE QD 4.640 . 4.640 3.216 2.022 4.333 . 0 0 "[ . 1 . 2]" 1
251 1 17 PHE HA 1 17 PHE QD 3.810 . 3.810 3.065 2.625 3.787 . 0 0 "[ . 1 . 2]" 1
252 1 18 VAL H 1 18 VAL QG 4.050 . 4.050 2.215 1.924 2.706 . 0 0 "[ . 1 . 2]" 1
253 1 18 VAL QG 1 19 TYR H 4.670 . 4.670 2.907 1.821 3.532 . 0 0 "[ . 1 . 2]" 1
254 1 19 TYR HB2 1 20 CYS H 4.780 . 4.780 3.855 2.431 4.437 . 0 0 "[ . 1 . 2]" 1
255 1 19 TYR HB3 1 20 CYS H 4.780 . 4.780 3.535 2.352 4.405 . 0 0 "[ . 1 . 2]" 1
256 1 20 CYS HA 1 21 CYS H 3.240 . 3.240 2.357 2.092 2.647 . 0 0 "[ . 1 . 2]" 1
257 1 20 CYS HA 1 21 CYS HB2 4.940 . 4.940 4.781 4.451 4.993 0.053 16 0 "[ . 1 . 2]" 1
258 1 20 CYS HA 1 24 LEU MD1 4.590 . 4.590 3.874 3.396 4.238 . 0 0 "[ . 1 . 2]" 1
259 1 20 CYS HB2 1 21 CYS H 4.120 . 4.120 3.050 2.134 3.916 . 0 0 "[ . 1 . 2]" 1
260 1 20 CYS HB3 1 21 CYS H 4.120 . 4.120 3.087 2.116 4.016 . 0 0 "[ . 1 . 2]" 1
261 1 21 CYS H 1 21 CYS HB2 3.500 . 3.500 2.438 2.354 2.571 . 0 0 "[ . 1 . 2]" 1
262 1 21 CYS H 1 21 CYS HB3 3.770 . 3.770 3.579 3.521 3.631 . 0 0 "[ . 1 . 2]" 1
263 1 21 CYS H 1 22 PRO HD2 4.800 . 4.800 4.732 4.639 4.809 0.009 20 0 "[ . 1 . 2]" 1
264 1 21 CYS H 1 22 PRO HD3 5.290 . 5.290 5.050 4.867 5.201 . 0 0 "[ . 1 . 2]" 1
265 1 21 CYS H 1 24 LEU HB2 5.180 . 5.180 4.626 4.268 4.955 . 0 0 "[ . 1 . 2]" 1
266 1 21 CYS H 1 24 LEU MD1 3.590 . 3.590 2.480 2.231 2.702 . 0 0 "[ . 1 . 2]" 1
267 1 21 CYS H 1 24 LEU MD2 5.290 . 5.290 5.137 4.978 5.291 0.001 14 0 "[ . 1 . 2]" 1
268 1 21 CYS H 1 24 LEU HG 5.040 . 5.040 4.557 4.265 4.827 . 0 0 "[ . 1 . 2]" 1
269 1 21 CYS HA 1 22 PRO HB3 4.940 . 4.940 4.922 4.845 4.961 0.021 6 0 "[ . 1 . 2]" 1
270 1 21 CYS HA 1 22 PRO HD2 3.350 . 3.350 2.383 2.273 2.478 . 0 0 "[ . 1 . 2]" 1
271 1 21 CYS HA 1 22 PRO HD3 3.720 . 3.720 2.343 2.206 2.495 . 0 0 "[ . 1 . 2]" 1
272 1 21 CYS HA 1 22 PRO HG2 4.750 . 4.750 4.511 4.412 4.583 . 0 0 "[ . 1 . 2]" 1
273 1 21 CYS HA 1 22 PRO HG3 4.750 . 4.750 4.511 4.395 4.603 . 0 0 "[ . 1 . 2]" 1
274 1 21 CYS HB2 1 22 PRO HD2 3.790 . 3.790 3.635 3.541 3.714 . 0 0 "[ . 1 . 2]" 1
275 1 21 CYS HB3 1 22 PRO HD2 3.150 . 3.150 2.045 1.959 2.130 . 0 0 "[ . 1 . 2]" 1
276 1 21 CYS HB3 1 22 PRO HD3 3.490 . 3.490 3.519 3.506 3.547 0.057 11 0 "[ . 1 . 2]" 1
277 1 22 PRO HA 1 23 GLY H 2.590 . 2.590 2.160 2.100 2.233 . 0 0 "[ . 1 . 2]" 1
278 1 22 PRO HA 1 24 LEU H 3.690 . 3.690 3.208 3.049 3.318 . 0 0 "[ . 1 . 2]" 1
279 1 22 PRO HA 1 24 LEU HG 4.630 . 4.630 4.543 4.435 4.646 0.016 20 0 "[ . 1 . 2]" 1
280 1 22 PRO HB2 1 23 GLY H 3.560 . 3.560 3.274 2.991 3.501 . 0 0 "[ . 1 . 2]" 1
281 1 22 PRO HB3 1 23 GLY H 3.890 . 3.890 3.750 3.602 3.899 0.009 20 0 "[ . 1 . 2]" 1
282 1 22 PRO HD2 1 24 LEU MD1 4.770 . 4.770 4.826 4.771 4.876 0.106 4 0 "[ . 1 . 2]" 1
283 1 22 PRO HD3 1 23 GLY H 5.500 . 5.500 5.502 5.463 5.520 0.020 11 0 "[ . 1 . 2]" 1
284 1 23 GLY H 1 24 LEU H 3.280 . 3.280 2.310 2.111 2.564 . 0 0 "[ . 1 . 2]" 1
285 1 23 GLY H 1 24 LEU HA 5.240 . 5.240 4.890 4.755 5.063 . 0 0 "[ . 1 . 2]" 1
286 1 23 GLY H 1 24 LEU MD1 5.500 . 5.500 5.331 5.163 5.502 0.002 10 0 "[ . 1 . 2]" 1
287 1 23 GLY H 1 24 LEU MD2 5.160 . 5.160 5.086 4.975 5.179 0.019 17 0 "[ . 1 . 2]" 1
288 1 23 GLY H 1 24 LEU HG 4.520 . 4.520 4.341 4.185 4.492 . 0 0 "[ . 1 . 2]" 1
289 1 23 GLY HA3 1 24 LEU MD2 3.840 . 3.840 3.844 3.793 3.884 0.044 20 0 "[ . 1 . 2]" 1
290 1 23 GLY HA3 1 24 LEU HG 4.880 . 4.880 3.894 3.669 4.042 . 0 0 "[ . 1 . 2]" 1
291 1 24 LEU H 1 24 LEU HB2 3.890 . 3.890 2.780 2.702 2.880 . 0 0 "[ . 1 . 2]" 1
292 1 24 LEU H 1 24 LEU HB3 3.850 . 3.850 3.694 3.608 3.779 . 0 0 "[ . 1 . 2]" 1
293 1 24 LEU H 1 24 LEU MD1 4.050 . 4.050 3.706 3.473 3.899 . 0 0 "[ . 1 . 2]" 1
294 1 24 LEU H 1 24 LEU MD2 3.970 . 3.970 3.459 3.234 3.634 . 0 0 "[ . 1 . 2]" 1
295 1 24 LEU H 1 24 LEU HG 3.390 . 3.390 2.466 2.187 2.732 . 0 0 "[ . 1 . 2]" 1
296 1 24 LEU H 1 25 ILE H 5.440 . 5.440 4.423 4.344 4.483 . 0 0 "[ . 1 . 2]" 1
297 1 24 LEU HA 1 24 LEU MD1 4.040 . 4.040 3.898 3.851 3.942 . 0 0 "[ . 1 . 2]" 1
298 1 24 LEU HA 1 24 LEU MD2 3.000 . 3.000 2.258 2.207 2.328 . 0 0 "[ . 1 . 2]" 1
299 1 24 LEU HA 1 24 LEU HG 3.670 . 3.670 3.227 3.170 3.268 . 0 0 "[ . 1 . 2]" 1
300 1 24 LEU HA 1 25 ILE H 3.040 . 3.040 2.247 2.140 2.332 . 0 0 "[ . 1 . 2]" 1
301 1 24 LEU HA 1 31 CYS HB3 4.590 . 4.590 4.386 4.030 4.516 . 0 0 "[ . 1 . 2]" 1
302 1 24 LEU HA 1 32 VAL H 4.490 . 4.490 3.835 3.551 3.973 . 0 0 "[ . 1 . 2]" 1
303 1 24 LEU HB2 1 24 LEU MD1 3.340 . 3.340 2.290 2.249 2.322 . 0 0 "[ . 1 . 2]" 1
304 1 24 LEU HB2 1 24 LEU MD2 3.410 . 3.410 3.203 3.194 3.212 . 0 0 "[ . 1 . 2]" 1
305 1 24 LEU HB2 1 25 ILE H 3.600 . 3.600 3.447 3.349 3.552 . 0 0 "[ . 1 . 2]" 1
306 1 24 LEU HB2 1 31 CYS HA 4.810 . 4.810 4.904 4.875 4.931 0.121 6 0 "[ . 1 . 2]" 1
307 1 24 LEU HB2 1 31 CYS HB2 4.400 . 4.400 4.155 3.927 4.339 . 0 0 "[ . 1 . 2]" 1
308 1 24 LEU HB2 1 31 CYS HB3 3.640 . 3.640 2.774 2.649 2.892 . 0 0 "[ . 1 . 2]" 1
309 1 24 LEU HB2 1 32 VAL H 4.340 . 4.340 3.966 3.753 4.223 . 0 0 "[ . 1 . 2]" 1
310 1 24 LEU HB3 1 24 LEU MD1 3.130 . 3.130 2.388 2.306 2.449 . 0 0 "[ . 1 . 2]" 1
311 1 24 LEU HB3 1 24 LEU MD2 3.500 . 3.500 2.266 2.242 2.305 . 0 0 "[ . 1 . 2]" 1
312 1 24 LEU HB3 1 25 ILE H 3.650 . 3.650 2.574 2.491 2.668 . 0 0 "[ . 1 . 2]" 1
313 1 24 LEU HB3 1 31 CYS HA 4.230 . 4.230 4.220 4.078 4.266 0.036 4 0 "[ . 1 . 2]" 1
314 1 24 LEU HB3 1 31 CYS HB2 4.350 . 4.350 3.794 3.494 3.968 . 0 0 "[ . 1 . 2]" 1
315 1 24 LEU HB3 1 31 CYS HB3 3.260 . 3.260 2.248 1.958 2.387 . 0 0 "[ . 1 . 2]" 1
316 1 24 LEU HB3 1 32 VAL H 4.660 . 4.660 2.592 2.367 2.926 . 0 0 "[ . 1 . 2]" 1
317 1 24 LEU MD1 1 25 ILE H 4.500 . 4.500 4.583 4.530 4.627 0.127 4 0 "[ . 1 . 2]" 1
318 1 24 LEU MD1 1 31 CYS HB2 3.510 . 3.510 3.218 3.017 3.376 . 0 0 "[ . 1 . 2]" 1
319 1 24 LEU MD1 1 31 CYS HB3 3.180 . 3.180 2.829 2.689 2.980 . 0 0 "[ . 1 . 2]" 1
320 1 24 LEU MD1 1 32 VAL H 4.700 . 4.700 4.025 3.744 4.444 . 0 0 "[ . 1 . 2]" 1
321 1 24 LEU MD2 1 25 ILE H 4.070 . 4.070 3.725 3.665 3.818 . 0 0 "[ . 1 . 2]" 1
322 1 24 LEU MD2 1 31 CYS HA 5.500 . 5.500 5.473 5.304 5.527 0.027 18 0 "[ . 1 . 2]" 1
323 1 24 LEU MD2 1 31 CYS HB2 4.910 . 4.910 4.695 4.444 4.902 . 0 0 "[ . 1 . 2]" 1
324 1 24 LEU MD2 1 31 CYS HB3 4.440 . 4.440 3.806 3.580 3.945 . 0 0 "[ . 1 . 2]" 1
325 1 24 LEU MD2 1 32 VAL H 4.460 . 4.460 3.638 3.452 3.988 . 0 0 "[ . 1 . 2]" 1
326 1 25 ILE H 1 25 ILE HB 3.970 . 3.970 3.799 3.770 3.860 . 0 0 "[ . 1 . 2]" 1
327 1 25 ILE H 1 25 ILE HG12 3.830 . 3.830 2.421 2.168 3.846 0.016 6 0 "[ . 1 . 2]" 1
328 1 25 ILE H 1 25 ILE HG13 3.830 . 3.830 2.970 2.212 3.945 0.115 1 0 "[ . 1 . 2]" 1
329 1 25 ILE H 1 25 ILE MG 3.500 . 3.500 3.101 2.871 3.376 . 0 0 "[ . 1 . 2]" 1
330 1 25 ILE H 1 26 CYS H 4.400 . 4.400 4.340 4.262 4.390 . 0 0 "[ . 1 . 2]" 1
331 1 25 ILE H 1 31 CYS HB3 4.740 . 4.740 3.557 3.405 3.689 . 0 0 "[ . 1 . 2]" 1
332 1 25 ILE H 1 32 VAL H 3.660 . 3.660 2.480 2.263 2.660 . 0 0 "[ . 1 . 2]" 1
333 1 25 ILE HA 1 25 ILE MG 3.210 . 3.210 2.319 2.244 2.348 . 0 0 "[ . 1 . 2]" 1
334 1 25 ILE HA 1 26 CYS H 3.040 . 3.040 2.189 2.115 2.256 . 0 0 "[ . 1 . 2]" 1
335 1 25 ILE HA 1 26 CYS HB2 4.340 . 4.340 4.269 4.141 4.357 0.017 18 0 "[ . 1 . 2]" 1
336 1 25 ILE HA 1 32 VAL H 5.220 . 5.220 4.658 4.483 4.793 . 0 0 "[ . 1 . 2]" 1
337 1 25 ILE HB 1 25 ILE MD 3.280 . 3.280 2.530 2.376 3.279 . 0 0 "[ . 1 . 2]" 1
338 1 25 ILE HB 1 26 CYS H 3.560 . 3.560 2.995 2.777 3.168 . 0 0 "[ . 1 . 2]" 1
339 1 25 ILE HB 1 31 CYS HA 5.500 . 5.500 5.359 5.227 5.463 . 0 0 "[ . 1 . 2]" 1
340 1 25 ILE HB 1 32 VAL H 5.410 . 5.410 5.344 5.092 5.450 0.040 15 0 "[ . 1 . 2]" 1
341 1 25 ILE QG 1 26 CYS H 4.450 . 4.450 4.098 3.936 4.515 0.065 6 0 "[ . 1 . 2]" 1
342 1 25 ILE QG 1 32 VAL H 5.050 . 5.050 3.492 3.242 3.913 . 0 0 "[ . 1 . 2]" 1
343 1 25 ILE MG 1 26 CYS H 3.870 . 3.870 3.744 3.383 3.854 . 0 0 "[ . 1 . 2]" 1
344 1 26 CYS H 1 26 CYS HB2 3.330 . 3.330 2.587 2.425 2.726 . 0 0 "[ . 1 . 2]" 1
345 1 26 CYS H 1 26 CYS HB3 3.710 . 3.710 2.651 2.572 2.728 . 0 0 "[ . 1 . 2]" 1
346 1 26 CYS H 1 27 GLY H 4.460 . 4.460 4.086 3.890 4.361 . 0 0 "[ . 1 . 2]" 1
347 1 26 CYS H 1 27 GLY HA2 5.500 . 5.500 4.798 4.638 5.112 . 0 0 "[ . 1 . 2]" 1
348 1 26 CYS H 1 31 CYS HA 5.170 . 5.170 4.068 3.934 4.229 . 0 0 "[ . 1 . 2]" 1
349 1 26 CYS H 1 31 CYS HB3 5.080 . 5.080 5.019 4.887 5.112 0.032 19 0 "[ . 1 . 2]" 1
350 1 26 CYS H 1 32 VAL H 5.500 . 5.500 5.108 4.875 5.266 . 0 0 "[ . 1 . 2]" 1
351 1 26 CYS HA 1 27 GLY H 3.140 . 3.140 2.086 2.034 2.130 . 0 0 "[ . 1 . 2]" 1
352 1 26 CYS HA 1 28 PRO QD 4.630 . 4.630 4.084 3.641 4.598 . 0 0 "[ . 1 . 2]" 1
353 1 26 CYS HA 1 30 VAL H 5.170 . 5.170 4.726 4.185 5.052 . 0 0 "[ . 1 . 2]" 1
354 1 26 CYS HA 1 31 CYS HA 4.090 . 4.090 1.848 1.778 1.949 . 0 0 "[ . 1 . 2]" 1
355 1 26 CYS HA 1 32 VAL H 4.250 . 4.250 3.934 3.673 4.120 . 0 0 "[ . 1 . 2]" 1
356 1 26 CYS HB2 1 27 GLY H 4.770 . 4.770 4.477 4.420 4.533 . 0 0 "[ . 1 . 2]" 1
357 1 26 CYS HB2 1 32 VAL H 5.500 . 5.500 5.511 5.345 5.561 0.061 16 0 "[ . 1 . 2]" 1
358 1 26 CYS HB3 1 27 GLY H 4.470 . 4.470 4.307 4.102 4.381 . 0 0 "[ . 1 . 2]" 1
359 1 27 GLY H 1 28 PRO QD 3.380 . 3.380 2.413 1.945 2.795 . 0 0 "[ . 1 . 2]" 1
360 1 27 GLY H 1 30 VAL H 4.560 . 4.560 4.207 3.746 4.566 0.006 4 0 "[ . 1 . 2]" 1
361 1 27 GLY H 1 32 VAL H 4.940 . 4.940 4.494 4.022 4.929 . 0 0 "[ . 1 . 2]" 1
362 1 27 GLY H 1 32 VAL MG1 3.760 . 3.760 2.899 2.346 3.654 . 0 0 "[ . 1 . 2]" 1
363 1 27 GLY HA3 1 30 VAL H 5.500 . 5.500 5.367 4.916 5.557 0.057 1 0 "[ . 1 . 2]" 1
364 1 28 PRO HA 1 29 PHE H 3.520 . 3.520 3.521 3.495 3.540 0.020 3 0 "[ . 1 . 2]" 1
365 1 28 PRO HA 1 30 VAL H 5.020 . 5.020 4.870 4.621 5.081 0.061 6 0 "[ . 1 . 2]" 1
366 1 28 PRO QB 1 29 PHE H 3.840 . 3.840 2.349 1.778 3.136 . 0 0 "[ . 1 . 2]" 1
367 1 28 PRO QB 1 30 VAL H 5.010 . 5.010 3.478 3.184 3.713 . 0 0 "[ . 1 . 2]" 1
368 1 28 PRO HB2 1 29 PHE H 4.490 . 4.490 2.388 1.784 3.250 . 0 0 "[ . 1 . 2]" 1
369 1 28 PRO HB3 1 29 PHE H 4.490 . 4.490 3.698 3.386 4.123 . 0 0 "[ . 1 . 2]" 1
370 1 28 PRO QD 1 32 VAL H 5.500 . 5.500 5.456 4.547 5.568 0.068 18 0 "[ . 1 . 2]" 1
371 1 28 PRO HG2 1 29 PHE H 4.340 . 4.340 2.453 1.989 3.116 . 0 0 "[ . 1 . 2]" 1
372 1 28 PRO HG2 1 30 VAL H 4.940 . 4.940 2.788 2.201 3.750 . 0 0 "[ . 1 . 2]" 1
373 1 28 PRO HG3 1 29 PHE H 4.340 . 4.340 3.834 3.485 4.110 . 0 0 "[ . 1 . 2]" 1
374 1 28 PRO HG3 1 30 VAL H 4.940 . 4.940 4.394 3.963 4.951 0.011 2 0 "[ . 1 . 2]" 1
375 1 29 PHE H 1 29 PHE QD 4.320 . 4.320 3.919 2.789 4.458 0.138 1 0 "[ . 1 . 2]" 1
376 1 29 PHE H 1 30 VAL H 3.560 . 3.560 1.725 1.604 1.913 . 0 0 "[ . 1 . 2]" 1
377 1 29 PHE H 1 30 VAL MG1 5.260 . 5.260 3.737 3.324 4.260 . 0 0 "[ . 1 . 2]" 1
378 1 29 PHE HA 1 29 PHE QD 3.900 . 3.900 2.803 2.246 3.146 . 0 0 "[ . 1 . 2]" 1
379 1 29 PHE HA 1 29 PHE QE 4.840 . 4.840 4.647 4.379 4.789 . 0 0 "[ . 1 . 2]" 1
380 1 29 PHE HA 1 30 VAL HA 5.500 . 5.500 4.559 4.495 4.634 . 0 0 "[ . 1 . 2]" 1
381 1 29 PHE QB 1 30 VAL H 3.970 . 3.970 2.931 2.394 3.506 . 0 0 "[ . 1 . 2]" 1
382 1 29 PHE QB 1 30 VAL HA 5.340 . 5.340 4.299 4.151 4.567 . 0 0 "[ . 1 . 2]" 1
383 1 29 PHE QB 1 30 VAL MG1 4.080 . 4.080 2.651 2.447 2.848 . 0 0 "[ . 1 . 2]" 1
384 1 29 PHE QB 1 30 VAL MG2 3.800 . 3.800 3.585 2.852 3.825 0.025 2 0 "[ . 1 . 2]" 1
385 1 29 PHE HB2 1 30 VAL H 4.530 . 4.530 3.729 3.134 4.221 . 0 0 "[ . 1 . 2]" 1
386 1 29 PHE HB2 1 30 VAL MG1 4.780 . 4.780 3.705 2.533 4.370 . 0 0 "[ . 1 . 2]" 1
387 1 29 PHE HB3 1 30 VAL H 4.530 . 4.530 3.313 2.427 4.369 . 0 0 "[ . 1 . 2]" 1
388 1 29 PHE HB3 1 30 VAL MG1 4.780 . 4.780 2.980 2.479 3.617 . 0 0 "[ . 1 . 2]" 1
389 1 30 VAL H 1 30 VAL MG1 3.850 . 3.850 2.770 2.512 3.058 . 0 0 "[ . 1 . 2]" 1
390 1 30 VAL H 1 30 VAL MG2 3.160 . 3.160 2.097 1.843 2.336 . 0 0 "[ . 1 . 2]" 1
391 1 30 VAL H 1 31 CYS H 4.830 . 4.830 4.372 4.234 4.430 . 0 0 "[ . 1 . 2]" 1
392 1 30 VAL H 1 31 CYS HA 5.030 . 5.030 4.966 4.737 5.098 0.068 6 0 "[ . 1 . 2]" 1
393 1 30 VAL H 1 32 VAL MG1 5.500 . 5.500 5.193 4.756 5.501 0.001 8 0 "[ . 1 . 2]" 1
394 1 30 VAL HA 1 30 VAL MG1 3.540 . 3.540 2.396 2.333 2.436 . 0 0 "[ . 1 . 2]" 1
395 1 30 VAL HA 1 31 CYS H 3.150 . 3.150 2.502 2.441 2.675 . 0 0 "[ . 1 . 2]" 1
396 1 30 VAL HA 1 31 CYS HA 4.520 . 4.520 4.393 4.310 4.438 . 0 0 "[ . 1 . 2]" 1
397 1 30 VAL HA 1 31 CYS HB2 4.810 . 4.810 4.694 4.542 4.806 . 0 0 "[ . 1 . 2]" 1
398 1 30 VAL HB 1 31 CYS H 3.520 . 3.520 2.200 1.922 2.325 . 0 0 "[ . 1 . 2]" 1
399 1 30 VAL HB 1 31 CYS HA 5.500 . 5.500 4.640 4.550 4.701 . 0 0 "[ . 1 . 2]" 1
400 1 30 VAL MG1 1 31 CYS H 3.800 . 3.800 3.638 3.480 3.690 . 0 0 "[ . 1 . 2]" 1
401 1 30 VAL MG1 1 31 CYS HB2 5.500 . 5.500 5.465 5.173 5.522 0.022 11 0 "[ . 1 . 2]" 1
402 1 30 VAL MG2 1 31 CYS H 3.970 . 3.970 3.131 2.973 3.344 . 0 0 "[ . 1 . 2]" 1
403 1 30 VAL MG2 1 31 CYS HA 4.700 . 4.700 3.964 3.810 4.199 . 0 0 "[ . 1 . 2]" 1
404 1 31 CYS H 1 31 CYS HB2 3.440 . 3.440 2.334 2.247 2.393 . 0 0 "[ . 1 . 2]" 1
405 1 31 CYS H 1 32 VAL H 4.700 . 4.700 4.443 4.387 4.494 . 0 0 "[ . 1 . 2]" 1
406 1 31 CYS HA 1 32 VAL H 3.090 . 3.090 2.416 2.237 2.536 . 0 0 "[ . 1 . 2]" 1
407 1 31 CYS HA 1 32 VAL MG1 4.780 . 4.780 3.163 3.013 3.396 . 0 0 "[ . 1 . 2]" 1
408 1 31 CYS HB2 1 32 VAL H 4.220 . 4.220 3.517 3.361 3.727 . 0 0 "[ . 1 . 2]" 1
409 1 31 CYS HB2 1 32 VAL HA 5.320 . 5.320 4.717 4.421 4.891 . 0 0 "[ . 1 . 2]" 1
410 1 31 CYS HB3 1 32 VAL H 3.870 . 3.870 2.269 2.071 2.596 . 0 0 "[ . 1 . 2]" 1
411 1 32 VAL H 1 32 VAL HB 4.170 . 4.170 3.587 3.478 3.645 . 0 0 "[ . 1 . 2]" 1
412 1 32 VAL H 1 32 VAL MG1 3.220 . 3.220 2.754 2.590 2.889 . 0 0 "[ . 1 . 2]" 1
413 1 32 VAL H 1 32 VAL MG2 4.090 . 4.090 4.012 3.973 4.058 . 0 0 "[ . 1 . 2]" 1
414 1 32 VAL HA 1 32 VAL MG1 3.330 . 3.330 3.243 3.232 3.252 . 0 0 "[ . 1 . 2]" 1
415 1 32 VAL HA 1 32 VAL MG2 3.150 . 3.150 2.413 2.371 2.439 . 0 0 "[ . 1 . 2]" 1
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