NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
560057 |
2m36   |
18946 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2m36
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 518
_Distance_constraint_stats_list.Viol_count 535
_Distance_constraint_stats_list.Viol_total 147.313
_Distance_constraint_stats_list.Viol_max 0.088
_Distance_constraint_stats_list.Viol_rms 0.0046
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0007
_Distance_constraint_stats_list.Viol_average_violations_only 0.0138
_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 CYS 0.064 0.007 4 0 "[ . 1 . 2]"
1 3 ASN 0.340 0.031 20 0 "[ . 1 . 2]"
1 4 SER 0.342 0.025 18 0 "[ . 1 . 2]"
1 5 LYS 0.113 0.028 18 0 "[ . 1 . 2]"
1 6 GLY 0.032 0.006 7 0 "[ . 1 . 2]"
1 7 THR 0.095 0.010 4 0 "[ . 1 . 2]"
1 8 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 9 CYS 0.047 0.012 19 0 "[ . 1 . 2]"
1 10 THR 0.175 0.014 4 0 "[ . 1 . 2]"
1 11 ASN 0.699 0.036 15 0 "[ . 1 . 2]"
1 12 ALA 0.750 0.036 15 0 "[ . 1 . 2]"
1 13 ASP 0.548 0.057 16 0 "[ . 1 . 2]"
1 14 GLU 0.007 0.004 6 0 "[ . 1 . 2]"
1 15 CYS 0.170 0.026 16 0 "[ . 1 . 2]"
1 16 CYS 0.440 0.031 20 0 "[ . 1 . 2]"
1 17 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 18 GLY 0.528 0.057 16 0 "[ . 1 . 2]"
1 19 LYS 0.452 0.027 19 0 "[ . 1 . 2]"
1 20 CYS 0.013 0.005 18 0 "[ . 1 . 2]"
1 21 ALA 0.243 0.029 16 0 "[ . 1 . 2]"
1 22 TYR 1.740 0.088 19 0 "[ . 1 . 2]"
1 23 ASN 1.593 0.075 17 0 "[ . 1 . 2]"
1 24 VAL 1.002 0.088 19 0 "[ . 1 . 2]"
1 25 TRP 0.025 0.007 14 0 "[ . 1 . 2]"
1 26 ASN 0.676 0.046 20 0 "[ . 1 . 2]"
1 27 CYS 0.343 0.049 19 0 "[ . 1 . 2]"
1 28 ILE 0.590 0.049 19 0 "[ . 1 . 2]"
1 29 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 30 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 31 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 32 CYS 0.185 0.031 6 0 "[ . 1 . 2]"
1 33 SER 0.250 0.027 15 0 "[ . 1 . 2]"
1 34 LYS 1.927 0.075 17 0 "[ . 1 . 2]"
1 35 THR 0.244 0.016 16 0 "[ . 1 . 2]"
1 36 CYS 0.123 0.010 10 0 "[ . 1 . 2]"
1 37 GLY 0.354 0.028 18 0 "[ . 1 . 2]"
1 38 TYR 0.208 0.027 19 0 "[ . 1 . 2]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 2 CYS HA 1 3 ASN H . . 2.780 2.656 2.643 2.716 . 0 0 "[ . 1 . 2]" 1
2 1 2 CYS HA 1 14 GLU HA . . 4.800 3.575 3.141 3.708 . 0 0 "[ . 1 . 2]" 1
3 1 2 CYS QB 1 3 ASN H . . 3.670 1.936 1.928 1.941 . 0 0 "[ . 1 . 2]" 1
4 1 2 CYS QB 1 15 CYS H . . 4.670 4.559 3.942 4.677 0.007 4 0 "[ . 1 . 2]" 1
5 1 2 CYS QB 1 15 CYS HA . . 4.030 3.363 3.213 3.419 . 0 0 "[ . 1 . 2]" 1
6 1 2 CYS QB 1 16 CYS H . . 3.260 2.189 2.093 2.368 . 0 0 "[ . 1 . 2]" 1
7 1 2 CYS QB 1 16 CYS HA . . 3.150 2.559 2.484 2.625 . 0 0 "[ . 1 . 2]" 1
8 1 2 CYS HB2 1 16 CYS HA . . 3.630 2.785 2.643 2.826 . 0 0 "[ . 1 . 2]" 1
9 1 2 CYS HB3 1 16 CYS HA . . 3.630 2.991 2.899 3.163 . 0 0 "[ . 1 . 2]" 1
10 1 3 ASN H 1 3 ASN HB2 . . 2.820 2.738 2.689 2.771 . 0 0 "[ . 1 . 2]" 1
11 1 3 ASN H 1 3 ASN HD21 . . 4.190 4.158 4.071 4.193 0.003 19 0 "[ . 1 . 2]" 1
12 1 3 ASN H 1 3 ASN HD22 . . 4.970 4.686 4.605 4.790 . 0 0 "[ . 1 . 2]" 1
13 1 3 ASN H 1 4 SER H . . 4.630 4.433 4.416 4.441 . 0 0 "[ . 1 . 2]" 1
14 1 3 ASN H 1 4 SER HA . . 4.870 4.851 4.784 4.881 0.011 16 0 "[ . 1 . 2]" 1
15 1 3 ASN H 1 7 THR MG . . 5.500 5.381 5.232 5.504 0.004 9 0 "[ . 1 . 2]" 1
16 1 3 ASN H 1 14 GLU HA . . 4.540 4.267 3.879 4.435 . 0 0 "[ . 1 . 2]" 1
17 1 3 ASN H 1 15 CYS H . . 4.750 4.535 4.206 4.681 . 0 0 "[ . 1 . 2]" 1
18 1 3 ASN H 1 15 CYS HA . . 2.850 2.561 2.519 2.634 . 0 0 "[ . 1 . 2]" 1
19 1 3 ASN H 1 15 CYS HB3 . . 4.950 4.882 4.814 4.961 0.011 16 0 "[ . 1 . 2]" 1
20 1 3 ASN H 1 16 CYS H . . 3.260 2.490 2.431 2.641 . 0 0 "[ . 1 . 2]" 1
21 1 3 ASN H 1 16 CYS HA . . 4.410 4.397 4.316 4.424 0.014 15 0 "[ . 1 . 2]" 1
22 1 3 ASN HA 1 3 ASN HD22 . . 4.820 4.761 4.714 4.787 . 0 0 "[ . 1 . 2]" 1
23 1 3 ASN HA 1 4 SER H . . 2.550 2.549 2.533 2.556 0.006 19 0 "[ . 1 . 2]" 1
24 1 3 ASN HA 1 7 THR HB . . 4.970 4.752 4.595 4.817 . 0 0 "[ . 1 . 2]" 1
25 1 3 ASN HA 1 7 THR MG . . 4.580 3.976 3.697 4.108 . 0 0 "[ . 1 . 2]" 1
26 1 3 ASN HB2 1 3 ASN HD21 . . 3.330 2.210 2.173 2.223 . 0 0 "[ . 1 . 2]" 1
27 1 3 ASN HB2 1 3 ASN HD22 . . 3.610 3.470 3.455 3.475 . 0 0 "[ . 1 . 2]" 1
28 1 3 ASN HB2 1 4 SER H . . 3.550 3.238 3.200 3.293 . 0 0 "[ . 1 . 2]" 1
29 1 3 ASN HB2 1 7 THR H . . 5.500 5.449 5.274 5.506 0.006 11 0 "[ . 1 . 2]" 1
30 1 3 ASN HB2 1 7 THR HB . . 3.720 3.292 3.089 3.376 . 0 0 "[ . 1 . 2]" 1
31 1 3 ASN HB2 1 7 THR MG . . 3.700 3.317 3.159 3.433 . 0 0 "[ . 1 . 2]" 1
32 1 3 ASN HB2 1 15 CYS HA . . 3.680 2.944 2.872 3.107 . 0 0 "[ . 1 . 2]" 1
33 1 3 ASN HB2 1 16 CYS H . . 4.260 4.260 4.196 4.291 0.031 20 0 "[ . 1 . 2]" 1
34 1 3 ASN HB3 1 4 SER H . . 3.040 2.185 2.152 2.211 . 0 0 "[ . 1 . 2]" 1
35 1 3 ASN HB3 1 7 THR HB . . 3.450 2.490 2.317 2.569 . 0 0 "[ . 1 . 2]" 1
36 1 3 ASN HB3 1 7 THR MG . . 3.440 2.128 1.986 2.240 . 0 0 "[ . 1 . 2]" 1
37 1 3 ASN HD21 1 4 SER H . . 5.380 5.040 5.015 5.089 . 0 0 "[ . 1 . 2]" 1
38 1 3 ASN HD21 1 7 THR HB . . 4.980 4.011 3.783 4.158 . 0 0 "[ . 1 . 2]" 1
39 1 3 ASN HD21 1 7 THR MG . . 3.720 3.073 2.806 3.185 . 0 0 "[ . 1 . 2]" 1
40 1 3 ASN HD22 1 7 THR HB . . 5.500 5.268 5.145 5.356 . 0 0 "[ . 1 . 2]" 1
41 1 3 ASN HD22 1 7 THR MG . . 3.780 3.553 3.404 3.700 . 0 0 "[ . 1 . 2]" 1
42 1 4 SER H 1 5 LYS H . . 4.850 4.480 4.470 4.490 . 0 0 "[ . 1 . 2]" 1
43 1 4 SER H 1 7 THR H . . 4.970 4.661 4.553 4.719 . 0 0 "[ . 1 . 2]" 1
44 1 4 SER H 1 7 THR HB . . 3.330 3.119 2.938 3.218 . 0 0 "[ . 1 . 2]" 1
45 1 4 SER H 1 7 THR HG1 . . 4.000 2.551 2.219 2.950 . 0 0 "[ . 1 . 2]" 1
46 1 4 SER H 1 7 THR MG . . 3.920 3.488 3.269 3.623 . 0 0 "[ . 1 . 2]" 1
47 1 4 SER HA 1 5 LYS H . . 3.060 2.451 2.439 2.468 . 0 0 "[ . 1 . 2]" 1
48 1 4 SER HA 1 5 LYS HA . . 4.530 4.294 4.294 4.295 . 0 0 "[ . 1 . 2]" 1
49 1 4 SER HA 1 7 THR H . . 5.500 5.492 5.448 5.510 0.010 4 0 "[ . 1 . 2]" 1
50 1 4 SER HA 1 16 CYS H . . 4.370 4.292 3.769 4.395 0.025 18 0 "[ . 1 . 2]" 1
51 1 4 SER QB 1 5 LYS H . . 3.200 2.340 2.278 2.482 . 0 0 "[ . 1 . 2]" 1
52 1 4 SER QB 1 5 LYS HA . . 4.850 4.482 4.408 4.806 . 0 0 "[ . 1 . 2]" 1
53 1 4 SER QB 1 36 CYS HB3 . . 5.340 5.104 5.010 5.253 . 0 0 "[ . 1 . 2]" 1
54 1 5 LYS H 1 5 LYS HB2 . . 3.440 2.508 2.376 2.618 . 0 0 "[ . 1 . 2]" 1
55 1 5 LYS H 1 5 LYS HB3 . . 3.420 2.543 2.435 2.683 . 0 0 "[ . 1 . 2]" 1
56 1 5 LYS H 1 5 LYS QD . . 5.210 4.411 4.173 4.595 . 0 0 "[ . 1 . 2]" 1
57 1 5 LYS H 1 5 LYS QG . . 4.420 3.974 3.936 4.027 . 0 0 "[ . 1 . 2]" 1
58 1 5 LYS H 1 6 GLY H . . 4.900 4.633 4.614 4.642 . 0 0 "[ . 1 . 2]" 1
59 1 5 LYS H 1 7 THR H . . 5.010 4.849 4.831 4.881 . 0 0 "[ . 1 . 2]" 1
60 1 5 LYS H 1 36 CYS HB2 . . 5.350 4.243 4.155 4.388 . 0 0 "[ . 1 . 2]" 1
61 1 5 LYS H 1 37 GLY HA2 . . 5.500 5.488 5.344 5.528 0.028 18 0 "[ . 1 . 2]" 1
62 1 5 LYS HA 1 5 LYS QG . . 3.230 2.499 2.355 2.563 . 0 0 "[ . 1 . 2]" 1
63 1 5 LYS HA 1 6 GLY H . . 2.400 2.242 2.206 2.266 . 0 0 "[ . 1 . 2]" 1
64 1 5 LYS HA 1 36 CYS H . . 4.060 3.734 3.654 3.840 . 0 0 "[ . 1 . 2]" 1
65 1 5 LYS HA 1 36 CYS HA . . 4.920 4.070 3.951 4.243 . 0 0 "[ . 1 . 2]" 1
66 1 5 LYS HA 1 36 CYS HB2 . . 3.690 2.436 2.293 2.668 . 0 0 "[ . 1 . 2]" 1
67 1 5 LYS HA 1 36 CYS HB3 . . 3.830 2.437 2.265 2.651 . 0 0 "[ . 1 . 2]" 1
68 1 5 LYS HA 1 37 GLY HA2 . . 4.390 3.579 3.462 3.633 . 0 0 "[ . 1 . 2]" 1
69 1 5 LYS HB2 1 6 GLY H . . 4.230 4.007 3.902 4.129 . 0 0 "[ . 1 . 2]" 1
70 1 5 LYS HB2 1 37 GLY H . . 5.070 4.606 4.341 4.940 . 0 0 "[ . 1 . 2]" 1
71 1 5 LYS HB2 1 38 TYR H . . 4.530 4.087 3.810 4.525 . 0 0 "[ . 1 . 2]" 1
72 1 5 LYS HB2 1 38 TYR HA . . 3.980 3.181 2.991 3.594 . 0 0 "[ . 1 . 2]" 1
73 1 5 LYS HB3 1 6 GLY H . . 4.100 3.973 3.853 4.050 . 0 0 "[ . 1 . 2]" 1
74 1 5 LYS QD 1 6 GLY H . . 4.380 3.926 2.682 4.381 0.001 7 0 "[ . 1 . 2]" 1
75 1 5 LYS QD 1 37 GLY HA2 . . 4.530 3.850 3.270 4.538 0.008 9 0 "[ . 1 . 2]" 1
76 1 5 LYS QG 1 6 GLY H . . 2.880 2.245 2.037 2.329 . 0 0 "[ . 1 . 2]" 1
77 1 5 LYS QG 1 6 GLY HA2 . . 4.370 3.452 3.332 3.936 . 0 0 "[ . 1 . 2]" 1
78 1 5 LYS QG 1 6 GLY HA3 . . 4.420 3.523 3.198 4.177 . 0 0 "[ . 1 . 2]" 1
79 1 5 LYS QG 1 37 GLY HA2 . . 3.860 2.240 1.984 2.567 . 0 0 "[ . 1 . 2]" 1
80 1 6 GLY H 1 6 GLY HA2 . . 2.900 2.339 2.322 2.358 . 0 0 "[ . 1 . 2]" 1
81 1 6 GLY H 1 7 THR H . . 2.940 2.490 2.420 2.531 . 0 0 "[ . 1 . 2]" 1
82 1 6 GLY H 1 35 THR HA . . 5.290 4.979 4.920 5.099 . 0 0 "[ . 1 . 2]" 1
83 1 6 GLY H 1 35 THR MG . . 4.120 4.098 4.026 4.126 0.006 7 0 "[ . 1 . 2]" 1
84 1 6 GLY H 1 36 CYS H . . 3.570 3.058 2.951 3.182 . 0 0 "[ . 1 . 2]" 1
85 1 6 GLY H 1 36 CYS HA . . 5.020 4.689 4.616 4.757 . 0 0 "[ . 1 . 2]" 1
86 1 6 GLY H 1 36 CYS HB2 . . 3.290 3.154 3.021 3.275 . 0 0 "[ . 1 . 2]" 1
87 1 6 GLY H 1 36 CYS HB3 . . 4.200 4.077 3.968 4.165 . 0 0 "[ . 1 . 2]" 1
88 1 6 GLY H 1 37 GLY HA2 . . 4.300 4.143 4.041 4.186 . 0 0 "[ . 1 . 2]" 1
89 1 6 GLY HA2 1 35 THR HB . . 4.340 3.361 3.236 3.454 . 0 0 "[ . 1 . 2]" 1
90 1 6 GLY HA2 1 35 THR MG . . 4.460 3.251 2.982 3.372 . 0 0 "[ . 1 . 2]" 1
91 1 6 GLY HA2 1 36 CYS H . . 4.750 4.274 4.152 4.395 . 0 0 "[ . 1 . 2]" 1
92 1 6 GLY HA3 1 7 THR H . . 3.390 3.277 3.251 3.313 . 0 0 "[ . 1 . 2]" 1
93 1 6 GLY HA3 1 35 THR MG . . 4.880 4.571 4.393 4.674 . 0 0 "[ . 1 . 2]" 1
94 1 7 THR H 1 7 THR HB . . 2.690 2.554 2.550 2.562 . 0 0 "[ . 1 . 2]" 1
95 1 7 THR H 1 7 THR HG1 . . 3.060 2.816 2.598 3.004 . 0 0 "[ . 1 . 2]" 1
96 1 7 THR H 1 7 THR MG . . 3.990 3.818 3.816 3.820 . 0 0 "[ . 1 . 2]" 1
97 1 7 THR H 1 35 THR HA . . 4.740 4.507 4.410 4.604 . 0 0 "[ . 1 . 2]" 1
98 1 7 THR H 1 35 THR MG . . 4.120 4.024 3.889 4.122 0.002 14 0 "[ . 1 . 2]" 1
99 1 7 THR H 1 36 CYS H . . 3.350 2.712 2.631 2.792 . 0 0 "[ . 1 . 2]" 1
100 1 7 THR H 1 36 CYS HA . . 5.180 4.954 4.896 5.003 . 0 0 "[ . 1 . 2]" 1
101 1 7 THR H 1 36 CYS HB2 . . 2.950 2.344 2.308 2.388 . 0 0 "[ . 1 . 2]" 1
102 1 7 THR H 1 36 CYS HB3 . . 3.990 3.977 3.899 3.995 0.005 6 0 "[ . 1 . 2]" 1
103 1 7 THR HA 1 7 THR MG . . 3.250 2.414 2.409 2.416 . 0 0 "[ . 1 . 2]" 1
104 1 7 THR HA 1 8 PRO HD2 . . 3.230 2.119 2.117 2.120 . 0 0 "[ . 1 . 2]" 1
105 1 7 THR HA 1 8 PRO HD3 . . 3.020 2.259 2.258 2.259 . 0 0 "[ . 1 . 2]" 1
106 1 7 THR HA 1 8 PRO HG2 . . 4.690 4.288 4.286 4.290 . 0 0 "[ . 1 . 2]" 1
107 1 7 THR HA 1 8 PRO QG . . 4.090 3.842 3.841 3.843 . 0 0 "[ . 1 . 2]" 1
108 1 7 THR HA 1 8 PRO HG3 . . 4.690 4.339 4.338 4.340 . 0 0 "[ . 1 . 2]" 1
109 1 7 THR HA 1 35 THR MG . . 4.910 4.064 3.944 4.190 . 0 0 "[ . 1 . 2]" 1
110 1 7 THR HA 1 36 CYS H . . 5.220 4.588 4.544 4.636 . 0 0 "[ . 1 . 2]" 1
111 1 7 THR HB 1 8 PRO HD2 . . 4.340 4.036 4.033 4.039 . 0 0 "[ . 1 . 2]" 1
112 1 7 THR HB 1 8 PRO HD3 . . 5.130 4.932 4.929 4.934 . 0 0 "[ . 1 . 2]" 1
113 1 7 THR HB 1 36 CYS H . . 4.090 3.908 3.829 4.006 . 0 0 "[ . 1 . 2]" 1
114 1 7 THR HB 1 36 CYS HB2 . . 4.570 2.902 2.754 3.027 . 0 0 "[ . 1 . 2]" 1
115 1 7 THR HG1 1 36 CYS H . . 5.350 5.214 5.072 5.301 . 0 0 "[ . 1 . 2]" 1
116 1 7 THR MG 1 8 PRO HD2 . . 3.270 1.900 1.897 1.903 . 0 0 "[ . 1 . 2]" 1
117 1 7 THR MG 1 8 PRO HD3 . . 3.640 3.280 3.278 3.284 . 0 0 "[ . 1 . 2]" 1
118 1 7 THR MG 1 8 PRO QG . . 4.010 3.033 3.030 3.037 . 0 0 "[ . 1 . 2]" 1
119 1 7 THR MG 1 36 CYS H . . 4.870 4.668 4.575 4.732 . 0 0 "[ . 1 . 2]" 1
120 1 8 PRO HA 1 9 CYS H . . 2.600 2.195 2.182 2.206 . 0 0 "[ . 1 . 2]" 1
121 1 8 PRO HA 1 33 SER QB . . 4.660 4.140 3.810 4.341 . 0 0 "[ . 1 . 2]" 1
122 1 8 PRO HA 1 35 THR HA . . 3.090 2.495 2.337 2.609 . 0 0 "[ . 1 . 2]" 1
123 1 8 PRO HA 1 35 THR MG . . 3.180 2.639 2.409 2.876 . 0 0 "[ . 1 . 2]" 1
124 1 8 PRO QB 1 9 CYS H . . 3.170 3.089 3.048 3.147 . 0 0 "[ . 1 . 2]" 1
125 1 8 PRO QB 1 33 SER QB . . 4.320 3.130 2.839 3.297 . 0 0 "[ . 1 . 2]" 1
126 1 8 PRO QB 1 35 THR HA . . 5.160 4.285 4.157 4.385 . 0 0 "[ . 1 . 2]" 1
127 1 8 PRO QB 1 35 THR MG . . 4.750 3.363 3.151 3.576 . 0 0 "[ . 1 . 2]" 1
128 1 8 PRO HB2 1 9 CYS H . . 3.930 3.261 3.212 3.331 . 0 0 "[ . 1 . 2]" 1
129 1 8 PRO HB3 1 9 CYS H . . 3.930 3.823 3.792 3.868 . 0 0 "[ . 1 . 2]" 1
130 1 8 PRO HD3 1 35 THR MG . . 4.740 3.728 3.589 3.865 . 0 0 "[ . 1 . 2]" 1
131 1 8 PRO QG 1 35 THR MG . . 4.900 4.539 4.373 4.712 . 0 0 "[ . 1 . 2]" 1
132 1 9 CYS H 1 9 CYS HB2 . . 4.080 3.924 3.913 3.938 . 0 0 "[ . 1 . 2]" 1
133 1 9 CYS H 1 9 CYS HB3 . . 3.660 3.531 3.505 3.549 . 0 0 "[ . 1 . 2]" 1
134 1 9 CYS H 1 10 THR H . . 4.420 4.377 4.375 4.381 . 0 0 "[ . 1 . 2]" 1
135 1 9 CYS H 1 34 LYS H . . 4.080 4.059 4.021 4.080 0.000 6 0 "[ . 1 . 2]" 1
136 1 9 CYS H 1 34 LYS HA . . 4.950 4.916 4.816 4.962 0.012 19 0 "[ . 1 . 2]" 1
137 1 9 CYS H 1 34 LYS QB . . 3.630 3.358 3.312 3.403 . 0 0 "[ . 1 . 2]" 1
138 1 9 CYS H 1 34 LYS QD . . 5.340 5.233 5.125 5.326 . 0 0 "[ . 1 . 2]" 1
139 1 9 CYS H 1 35 THR H . . 4.940 4.820 4.739 4.902 . 0 0 "[ . 1 . 2]" 1
140 1 9 CYS H 1 35 THR MG . . 4.210 4.080 3.913 4.213 0.003 19 0 "[ . 1 . 2]" 1
141 1 9 CYS HA 1 10 THR H . . 2.700 2.544 2.519 2.558 . 0 0 "[ . 1 . 2]" 1
142 1 9 CYS HA 1 11 ASN H . . 4.210 4.106 4.079 4.120 . 0 0 "[ . 1 . 2]" 1
143 1 9 CYS HA 1 14 GLU HB2 . . 4.390 4.351 4.317 4.386 . 0 0 "[ . 1 . 2]" 1
144 1 9 CYS HB2 1 10 THR H . . 2.950 2.125 2.100 2.178 . 0 0 "[ . 1 . 2]" 1
145 1 9 CYS HB2 1 11 ASN H . . 3.130 2.370 2.350 2.406 . 0 0 "[ . 1 . 2]" 1
146 1 9 CYS HB2 1 14 GLU H . . 4.940 4.149 4.113 4.190 . 0 0 "[ . 1 . 2]" 1
147 1 9 CYS HB2 1 14 GLU HB2 . . 3.630 2.087 2.044 2.149 . 0 0 "[ . 1 . 2]" 1
148 1 9 CYS HB3 1 10 THR H . . 3.680 3.523 3.498 3.571 . 0 0 "[ . 1 . 2]" 1
149 1 9 CYS HB3 1 11 ASN H . . 4.420 4.130 4.110 4.164 . 0 0 "[ . 1 . 2]" 1
150 1 9 CYS HB3 1 14 GLU HB2 . . 3.780 2.875 2.777 2.975 . 0 0 "[ . 1 . 2]" 1
151 1 10 THR H 1 10 THR HB . . 3.220 2.822 2.797 2.856 . 0 0 "[ . 1 . 2]" 1
152 1 10 THR H 1 10 THR MG . . 3.960 3.923 3.918 3.930 . 0 0 "[ . 1 . 2]" 1
153 1 10 THR H 1 11 ASN H . . 2.400 1.883 1.877 1.889 . 0 0 "[ . 1 . 2]" 1
154 1 10 THR H 1 11 ASN HB2 . . 4.820 4.305 4.281 4.320 . 0 0 "[ . 1 . 2]" 1
155 1 10 THR H 1 14 GLU H . . 5.380 5.122 5.061 5.214 . 0 0 "[ . 1 . 2]" 1
156 1 10 THR H 1 14 GLU HB2 . . 3.660 3.610 3.532 3.660 0.000 11 0 "[ . 1 . 2]" 1
157 1 10 THR H 1 14 GLU QG . . 3.760 2.783 2.474 3.533 . 0 0 "[ . 1 . 2]" 1
158 1 10 THR HA 1 10 THR MG . . 3.350 2.217 2.154 2.240 . 0 0 "[ . 1 . 2]" 1
159 1 10 THR HA 1 11 ASN H . . 3.390 3.317 3.314 3.322 . 0 0 "[ . 1 . 2]" 1
160 1 10 THR HA 1 34 LYS QB . . 4.950 3.227 3.147 3.280 . 0 0 "[ . 1 . 2]" 1
161 1 10 THR HA 1 34 LYS QD . . 4.020 2.834 2.681 3.007 . 0 0 "[ . 1 . 2]" 1
162 1 10 THR HA 1 34 LYS QE . . 4.600 4.273 3.833 4.603 0.003 1 0 "[ . 1 . 2]" 1
163 1 10 THR HB 1 11 ASN H . . 3.440 3.449 3.442 3.454 0.014 4 0 "[ . 1 . 2]" 1
164 1 10 THR HB 1 11 ASN HD21 . . 4.840 4.792 4.642 4.840 . 0 0 "[ . 1 . 2]" 1
165 1 10 THR HB 1 11 ASN HD22 . . 4.400 3.955 3.816 4.000 . 0 0 "[ . 1 . 2]" 1
166 1 10 THR MG 1 11 ASN H . . 4.320 4.161 4.137 4.190 . 0 0 "[ . 1 . 2]" 1
167 1 10 THR MG 1 11 ASN HA . . 5.090 4.353 4.302 4.412 . 0 0 "[ . 1 . 2]" 1
168 1 10 THR MG 1 11 ASN HD21 . . 4.140 3.978 3.858 4.074 . 0 0 "[ . 1 . 2]" 1
169 1 10 THR MG 1 11 ASN HD22 . . 3.960 3.140 3.014 3.234 . 0 0 "[ . 1 . 2]" 1
170 1 11 ASN H 1 11 ASN HB2 . . 2.970 2.957 2.929 2.971 0.001 9 0 "[ . 1 . 2]" 1
171 1 11 ASN H 1 11 ASN HD21 . . 4.770 4.588 4.507 4.634 . 0 0 "[ . 1 . 2]" 1
172 1 11 ASN H 1 11 ASN HD22 . . 5.100 4.999 4.933 5.030 . 0 0 "[ . 1 . 2]" 1
173 1 11 ASN H 1 12 ALA H . . 4.740 4.393 4.389 4.402 . 0 0 "[ . 1 . 2]" 1
174 1 11 ASN H 1 12 ALA HA . . 5.000 4.903 4.892 4.922 . 0 0 "[ . 1 . 2]" 1
175 1 11 ASN H 1 12 ALA MB . . 5.500 5.524 5.518 5.536 0.036 15 0 "[ . 1 . 2]" 1
176 1 11 ASN H 1 14 GLU H . . 4.580 3.928 3.891 3.977 . 0 0 "[ . 1 . 2]" 1
177 1 11 ASN H 1 14 GLU HB2 . . 3.260 3.032 2.955 3.138 . 0 0 "[ . 1 . 2]" 1
178 1 11 ASN H 1 14 GLU QG . . 3.290 2.991 2.783 3.245 . 0 0 "[ . 1 . 2]" 1
179 1 11 ASN HA 1 12 ALA H . . 2.730 2.359 2.347 2.371 . 0 0 "[ . 1 . 2]" 1
180 1 11 ASN HA 1 12 ALA MB . . 4.820 4.027 4.020 4.035 . 0 0 "[ . 1 . 2]" 1
181 1 11 ASN HA 1 13 ASP H . . 4.360 4.176 4.160 4.189 . 0 0 "[ . 1 . 2]" 1
182 1 11 ASN HA 1 20 CYS HB3 . . 4.520 3.504 3.455 3.542 . 0 0 "[ . 1 . 2]" 1
183 1 11 ASN HB2 1 12 ALA H . . 3.740 3.568 3.540 3.605 . 0 0 "[ . 1 . 2]" 1
184 1 11 ASN HB2 1 13 ASP H . . 3.130 3.120 3.085 3.139 0.009 19 0 "[ . 1 . 2]" 1
185 1 11 ASN HB3 1 11 ASN HD21 . . 3.240 2.412 2.389 2.446 . 0 0 "[ . 1 . 2]" 1
186 1 11 ASN HB3 1 11 ASN HD22 . . 3.630 3.553 3.543 3.567 . 0 0 "[ . 1 . 2]" 1
187 1 11 ASN HB3 1 12 ALA H . . 2.960 2.581 2.553 2.607 . 0 0 "[ . 1 . 2]" 1
188 1 11 ASN HD21 1 12 ALA H . . 4.850 3.909 3.886 3.922 . 0 0 "[ . 1 . 2]" 1
189 1 11 ASN HD22 1 12 ALA H . . 5.500 5.493 5.475 5.505 0.005 20 0 "[ . 1 . 2]" 1
190 1 12 ALA H 1 12 ALA MB . . 2.620 2.053 2.038 2.089 . 0 0 "[ . 1 . 2]" 1
191 1 12 ALA H 1 13 ASP H . . 2.990 2.582 2.573 2.598 . 0 0 "[ . 1 . 2]" 1
192 1 12 ALA H 1 13 ASP HA . . 5.330 5.168 5.160 5.180 . 0 0 "[ . 1 . 2]" 1
193 1 12 ALA H 1 14 GLU H . . 4.820 4.217 4.120 4.245 . 0 0 "[ . 1 . 2]" 1
194 1 12 ALA H 1 15 CYS H . . 5.500 5.432 5.399 5.526 0.026 16 0 "[ . 1 . 2]" 1
195 1 12 ALA H 1 20 CYS HB3 . . 3.650 3.289 3.266 3.319 . 0 0 "[ . 1 . 2]" 1
196 1 12 ALA HA 1 14 GLU H . . 4.220 3.860 3.646 3.922 . 0 0 "[ . 1 . 2]" 1
197 1 12 ALA HA 1 15 CYS H . . 3.840 3.599 3.569 3.703 . 0 0 "[ . 1 . 2]" 1
198 1 12 ALA HA 1 19 LYS HA . . 4.790 4.565 4.535 4.587 . 0 0 "[ . 1 . 2]" 1
199 1 12 ALA HA 1 20 CYS H . . 3.820 2.569 2.516 2.611 . 0 0 "[ . 1 . 2]" 1
200 1 12 ALA HA 1 20 CYS HA . . 4.470 4.139 4.122 4.150 . 0 0 "[ . 1 . 2]" 1
201 1 12 ALA HA 1 20 CYS HB2 . . 3.290 2.065 2.026 2.086 . 0 0 "[ . 1 . 2]" 1
202 1 12 ALA HA 1 20 CYS HB3 . . 3.420 2.300 2.276 2.350 . 0 0 "[ . 1 . 2]" 1
203 1 12 ALA MB 1 13 ASP H . . 2.930 2.836 2.807 2.851 . 0 0 "[ . 1 . 2]" 1
204 1 12 ALA MB 1 13 ASP HA . . 4.230 3.737 3.735 3.744 . 0 0 "[ . 1 . 2]" 1
205 1 12 ALA MB 1 14 GLU H . . 4.450 4.416 4.276 4.454 0.004 6 0 "[ . 1 . 2]" 1
206 1 12 ALA MB 1 15 CYS H . . 4.490 4.320 4.312 4.339 . 0 0 "[ . 1 . 2]" 1
207 1 12 ALA MB 1 18 GLY H . . 4.640 4.602 4.577 4.647 0.007 5 0 "[ . 1 . 2]" 1
208 1 12 ALA MB 1 18 GLY HA2 . . 4.080 2.714 2.692 2.753 . 0 0 "[ . 1 . 2]" 1
209 1 12 ALA MB 1 18 GLY HA3 . . 4.180 3.469 3.448 3.487 . 0 0 "[ . 1 . 2]" 1
210 1 12 ALA MB 1 19 LYS HA . . 3.660 3.663 3.615 3.673 0.013 1 0 "[ . 1 . 2]" 1
211 1 12 ALA MB 1 20 CYS H . . 3.200 2.662 2.649 2.684 . 0 0 "[ . 1 . 2]" 1
212 1 12 ALA MB 1 20 CYS HB2 . . 3.780 3.691 3.658 3.713 . 0 0 "[ . 1 . 2]" 1
213 1 12 ALA MB 1 20 CYS HB3 . . 3.780 3.308 3.296 3.316 . 0 0 "[ . 1 . 2]" 1
214 1 13 ASP H 1 13 ASP QB . . 2.480 2.270 2.151 2.480 . 0 0 "[ . 1 . 2]" 1
215 1 13 ASP H 1 14 GLU H . . 3.030 2.704 2.671 2.713 . 0 0 "[ . 1 . 2]" 1
216 1 13 ASP H 1 14 GLU HA . . 5.430 5.286 5.256 5.296 . 0 0 "[ . 1 . 2]" 1
217 1 13 ASP H 1 15 CYS H . . 4.260 4.123 4.106 4.159 . 0 0 "[ . 1 . 2]" 1
218 1 13 ASP HA 1 15 CYS H . . 3.810 3.570 3.441 3.603 . 0 0 "[ . 1 . 2]" 1
219 1 13 ASP HA 1 18 GLY H . . 5.500 5.526 5.514 5.557 0.057 16 0 "[ . 1 . 2]" 1
220 1 14 GLU H 1 14 GLU HB2 . . 2.480 2.257 2.213 2.377 . 0 0 "[ . 1 . 2]" 1
221 1 14 GLU H 1 14 GLU QG . . 3.250 2.699 2.494 2.786 . 0 0 "[ . 1 . 2]" 1
222 1 14 GLU H 1 15 CYS H . . 2.920 2.613 2.535 2.632 . 0 0 "[ . 1 . 2]" 1
223 1 14 GLU HA 1 14 GLU HG2 . . 3.980 2.502 2.201 2.869 . 0 0 "[ . 1 . 2]" 1
224 1 14 GLU HA 1 14 GLU HG3 . . 3.980 3.508 3.097 3.685 . 0 0 "[ . 1 . 2]" 1
225 1 14 GLU HA 1 15 CYS H . . 3.520 3.381 3.273 3.405 . 0 0 "[ . 1 . 2]" 1
226 1 15 CYS H 1 15 CYS HB2 . . 2.720 2.647 2.596 2.681 . 0 0 "[ . 1 . 2]" 1
227 1 15 CYS H 1 15 CYS HB3 . . 3.810 3.738 3.723 3.748 . 0 0 "[ . 1 . 2]" 1
228 1 15 CYS H 1 16 CYS H . . 4.470 4.333 4.304 4.351 . 0 0 "[ . 1 . 2]" 1
229 1 15 CYS H 1 18 GLY HA2 . . 4.420 3.924 3.767 3.976 . 0 0 "[ . 1 . 2]" 1
230 1 15 CYS HA 1 16 CYS H . . 2.740 2.139 2.138 2.141 . 0 0 "[ . 1 . 2]" 1
231 1 15 CYS HA 1 16 CYS QB . . 5.340 4.089 4.026 4.423 . 0 0 "[ . 1 . 2]" 1
232 1 15 CYS HA 1 18 GLY H . . 4.820 4.064 3.989 4.094 . 0 0 "[ . 1 . 2]" 1
233 1 15 CYS HB2 1 18 GLY H . . 3.150 2.220 2.188 2.308 . 0 0 "[ . 1 . 2]" 1
234 1 15 CYS HB2 1 18 GLY HA2 . . 4.480 2.760 2.564 2.837 . 0 0 "[ . 1 . 2]" 1
235 1 15 CYS HB2 1 19 LYS H . . 3.280 1.935 1.922 1.943 . 0 0 "[ . 1 . 2]" 1
236 1 15 CYS HB2 1 36 CYS HB3 . . 5.000 4.586 4.502 4.729 . 0 0 "[ . 1 . 2]" 1
237 1 15 CYS HB2 1 37 GLY H . . 4.850 4.533 4.437 4.724 . 0 0 "[ . 1 . 2]" 1
238 1 15 CYS HB3 1 16 CYS H . . 3.600 3.470 3.440 3.479 . 0 0 "[ . 1 . 2]" 1
239 1 15 CYS HB3 1 17 GLY H . . 4.300 2.848 2.714 2.902 . 0 0 "[ . 1 . 2]" 1
240 1 15 CYS HB3 1 17 GLY QA . . 5.340 4.104 4.041 4.133 . 0 0 "[ . 1 . 2]" 1
241 1 15 CYS HB3 1 18 GLY H . . 3.400 2.750 2.550 2.848 . 0 0 "[ . 1 . 2]" 1
242 1 15 CYS HB3 1 18 GLY HA3 . . 5.500 5.355 5.060 5.474 . 0 0 "[ . 1 . 2]" 1
243 1 15 CYS HB3 1 19 LYS H . . 3.490 2.688 2.416 2.819 . 0 0 "[ . 1 . 2]" 1
244 1 15 CYS HB3 1 36 CYS HA . . 4.530 3.865 3.843 3.897 . 0 0 "[ . 1 . 2]" 1
245 1 15 CYS HB3 1 38 TYR H . . 5.060 3.681 3.576 3.861 . 0 0 "[ . 1 . 2]" 1
246 1 16 CYS H 1 16 CYS HB2 . . 3.770 2.146 2.067 2.571 . 0 0 "[ . 1 . 2]" 1
247 1 16 CYS H 1 16 CYS QB . . 2.950 2.121 2.047 2.517 . 0 0 "[ . 1 . 2]" 1
248 1 16 CYS H 1 16 CYS HB3 . . 3.770 3.357 3.296 3.592 . 0 0 "[ . 1 . 2]" 1
249 1 16 CYS H 1 18 GLY H . . 4.420 4.109 4.029 4.131 . 0 0 "[ . 1 . 2]" 1
250 1 16 CYS HA 1 18 GLY H . . 4.390 4.295 4.247 4.328 . 0 0 "[ . 1 . 2]" 1
251 1 16 CYS QB 1 17 GLY H . . 3.570 2.961 2.898 2.989 . 0 0 "[ . 1 . 2]" 1
252 1 16 CYS QB 1 18 GLY H . . 5.340 4.711 4.671 4.726 . 0 0 "[ . 1 . 2]" 1
253 1 16 CYS HB2 1 17 GLY H . . 4.230 3.340 2.980 3.430 . 0 0 "[ . 1 . 2]" 1
254 1 16 CYS HB3 1 17 GLY H . . 4.230 3.380 3.253 3.958 . 0 0 "[ . 1 . 2]" 1
255 1 17 GLY H 1 18 GLY H . . 3.330 2.278 2.192 2.313 . 0 0 "[ . 1 . 2]" 1
256 1 17 GLY H 1 19 LYS H . . 4.690 4.149 4.025 4.225 . 0 0 "[ . 1 . 2]" 1
257 1 17 GLY QA 1 18 GLY H . . 2.990 2.846 2.838 2.881 . 0 0 "[ . 1 . 2]" 1
258 1 17 GLY QA 1 19 LYS H . . 4.450 4.204 4.155 4.230 . 0 0 "[ . 1 . 2]" 1
259 1 17 GLY QA 1 38 TYR QB . . 4.030 2.213 1.907 2.752 . 0 0 "[ . 1 . 2]" 1
260 1 18 GLY HA2 1 19 LYS HA . . 4.920 4.365 4.359 4.372 . 0 0 "[ . 1 . 2]" 1
261 1 18 GLY HA3 1 19 LYS HA . . 5.360 4.582 4.579 4.586 . 0 0 "[ . 1 . 2]" 1
262 1 19 LYS H 1 19 LYS QD . . 5.340 4.735 4.695 4.803 . 0 0 "[ . 1 . 2]" 1
263 1 19 LYS H 1 19 LYS HG2 . . 3.630 3.343 3.300 3.408 . 0 0 "[ . 1 . 2]" 1
264 1 19 LYS H 1 19 LYS HG3 . . 3.410 3.256 3.157 3.375 . 0 0 "[ . 1 . 2]" 1
265 1 19 LYS H 1 20 CYS H . . 3.740 3.228 3.186 3.304 . 0 0 "[ . 1 . 2]" 1
266 1 19 LYS H 1 20 CYS HA . . 4.800 4.451 4.423 4.485 . 0 0 "[ . 1 . 2]" 1
267 1 19 LYS H 1 36 CYS HA . . 4.520 4.301 4.249 4.365 . 0 0 "[ . 1 . 2]" 1
268 1 19 LYS H 1 37 GLY H . . 3.830 3.683 3.580 3.714 . 0 0 "[ . 1 . 2]" 1
269 1 19 LYS HA 1 19 LYS HG2 . . 3.650 2.584 2.553 2.606 . 0 0 "[ . 1 . 2]" 1
270 1 19 LYS HA 1 20 CYS H . . 2.600 2.436 2.407 2.454 . 0 0 "[ . 1 . 2]" 1
271 1 19 LYS HA 1 37 GLY H . . 4.760 4.500 4.465 4.549 . 0 0 "[ . 1 . 2]" 1
272 1 19 LYS QB 1 37 GLY H . . 2.990 1.968 1.934 2.036 . 0 0 "[ . 1 . 2]" 1
273 1 19 LYS QB 1 37 GLY HA2 . . 4.720 3.743 3.615 3.806 . 0 0 "[ . 1 . 2]" 1
274 1 19 LYS QB 1 37 GLY HA3 . . 3.710 2.378 2.230 2.469 . 0 0 "[ . 1 . 2]" 1
275 1 19 LYS QB 1 38 TYR HA . . 5.170 4.772 4.720 4.845 . 0 0 "[ . 1 . 2]" 1
276 1 19 LYS HB2 1 37 GLY H . . 3.580 1.981 1.946 2.053 . 0 0 "[ . 1 . 2]" 1
277 1 19 LYS HB3 1 37 GLY H . . 3.580 3.389 3.351 3.439 . 0 0 "[ . 1 . 2]" 1
278 1 19 LYS QD 1 38 TYR H . . 4.100 3.608 3.108 4.119 0.019 18 0 "[ . 1 . 2]" 1
279 1 19 LYS QD 1 38 TYR HA . . 5.340 4.716 4.385 5.367 0.027 19 0 "[ . 1 . 2]" 1
280 1 19 LYS HG2 1 20 CYS H . . 5.010 4.803 4.770 4.838 . 0 0 "[ . 1 . 2]" 1
281 1 19 LYS HG2 1 37 GLY H . . 4.910 4.870 4.808 4.921 0.011 19 0 "[ . 1 . 2]" 1
282 1 19 LYS HG3 1 37 GLY H . . 4.030 3.906 3.854 4.003 . 0 0 "[ . 1 . 2]" 1
283 1 19 LYS HG3 1 37 GLY HA2 . . 5.500 5.490 5.281 5.515 0.015 5 0 "[ . 1 . 2]" 1
284 1 19 LYS HG3 1 37 GLY HA3 . . 4.100 4.008 3.744 4.102 0.002 16 0 "[ . 1 . 2]" 1
285 1 19 LYS HG3 1 38 TYR H . . 3.790 2.691 2.453 2.936 . 0 0 "[ . 1 . 2]" 1
286 1 19 LYS HG3 1 38 TYR HA . . 4.850 4.595 4.508 4.747 . 0 0 "[ . 1 . 2]" 1
287 1 19 LYS HG3 1 38 TYR QB . . 3.740 2.057 1.976 2.219 . 0 0 "[ . 1 . 2]" 1
288 1 19 LYS HG3 1 38 TYR HD1 . . 3.970 3.625 3.107 3.980 0.010 11 0 "[ . 1 . 2]" 1
289 1 20 CYS H 1 20 CYS HB2 . . 3.560 2.776 2.721 2.805 . 0 0 "[ . 1 . 2]" 1
290 1 20 CYS H 1 20 CYS HB3 . . 3.320 2.613 2.607 2.620 . 0 0 "[ . 1 . 2]" 1
291 1 20 CYS H 1 21 ALA H . . 4.460 4.304 4.288 4.335 . 0 0 "[ . 1 . 2]" 1
292 1 20 CYS HA 1 21 ALA H . . 2.470 2.143 2.141 2.146 . 0 0 "[ . 1 . 2]" 1
293 1 20 CYS HA 1 21 ALA MB . . 4.050 4.001 3.982 4.032 . 0 0 "[ . 1 . 2]" 1
294 1 20 CYS HA 1 35 THR H . . 4.290 4.234 4.044 4.295 0.005 18 0 "[ . 1 . 2]" 1
295 1 20 CYS HA 1 36 CYS HA . . 3.440 2.633 2.590 2.660 . 0 0 "[ . 1 . 2]" 1
296 1 20 CYS HA 1 37 GLY H . . 4.280 4.107 4.076 4.128 . 0 0 "[ . 1 . 2]" 1
297 1 20 CYS HB2 1 21 ALA H . . 4.620 4.431 4.417 4.446 . 0 0 "[ . 1 . 2]" 1
298 1 20 CYS HB2 1 36 CYS HA . . 4.330 4.147 4.074 4.233 . 0 0 "[ . 1 . 2]" 1
299 1 20 CYS HB3 1 21 ALA H . . 4.440 4.288 4.266 4.301 . 0 0 "[ . 1 . 2]" 1
300 1 21 ALA H 1 21 ALA MB . . 2.990 2.880 2.843 2.905 . 0 0 "[ . 1 . 2]" 1
301 1 21 ALA H 1 23 ASN HD21 . . 5.500 5.500 5.413 5.529 0.029 16 0 "[ . 1 . 2]" 1
302 1 21 ALA H 1 23 ASN HD22 . . 4.550 4.430 4.302 4.515 . 0 0 "[ . 1 . 2]" 1
303 1 21 ALA H 1 34 LYS HA . . 4.260 4.021 3.968 4.118 . 0 0 "[ . 1 . 2]" 1
304 1 21 ALA H 1 34 LYS QB . . 4.310 2.668 2.615 2.707 . 0 0 "[ . 1 . 2]" 1
305 1 21 ALA H 1 34 LYS HG2 . . 4.780 4.378 4.338 4.418 . 0 0 "[ . 1 . 2]" 1
306 1 21 ALA H 1 35 THR H . . 2.830 2.594 2.423 2.651 . 0 0 "[ . 1 . 2]" 1
307 1 21 ALA H 1 35 THR MG . . 5.270 5.197 5.165 5.219 . 0 0 "[ . 1 . 2]" 1
308 1 21 ALA H 1 36 CYS HA . . 3.960 3.825 3.769 3.864 . 0 0 "[ . 1 . 2]" 1
309 1 21 ALA HA 1 34 LYS QD . . 3.790 2.323 2.208 2.521 . 0 0 "[ . 1 . 2]" 1
310 1 21 ALA HA 1 34 LYS QE . . 4.210 3.647 3.361 3.980 . 0 0 "[ . 1 . 2]" 1
311 1 21 ALA HA 1 34 LYS HG2 . . 4.220 2.033 1.995 2.073 . 0 0 "[ . 1 . 2]" 1
312 1 21 ALA HA 1 34 LYS HG3 . . 4.920 3.622 3.606 3.660 . 0 0 "[ . 1 . 2]" 1
313 1 21 ALA MB 1 23 ASN HD21 . . 5.120 4.821 4.739 4.960 . 0 0 "[ . 1 . 2]" 1
314 1 21 ALA MB 1 23 ASN HD22 . . 4.340 3.700 3.554 3.940 . 0 0 "[ . 1 . 2]" 1
315 1 22 TYR H 1 22 TYR HB2 . . 3.600 3.593 3.581 3.602 0.002 11 0 "[ . 1 . 2]" 1
316 1 22 TYR H 1 22 TYR HB3 . . 3.020 2.924 2.890 2.953 . 0 0 "[ . 1 . 2]" 1
317 1 22 TYR H 1 22 TYR QD . . 3.130 2.836 2.793 2.872 . 0 0 "[ . 1 . 2]" 1
318 1 22 TYR H 1 22 TYR QE . . 4.490 3.989 3.967 4.004 . 0 0 "[ . 1 . 2]" 1
319 1 22 TYR H 1 23 ASN H . . 4.750 4.585 4.574 4.603 . 0 0 "[ . 1 . 2]" 1
320 1 22 TYR H 1 24 VAL QG . . 5.440 5.488 5.439 5.528 0.088 19 0 "[ . 1 . 2]" 1
321 1 22 TYR H 1 34 LYS HA . . 4.230 2.674 2.610 2.724 . 0 0 "[ . 1 . 2]" 1
322 1 22 TYR H 1 34 LYS QB . . 4.670 3.272 3.136 3.353 . 0 0 "[ . 1 . 2]" 1
323 1 22 TYR H 1 34 LYS QE . . 4.460 3.923 3.658 4.295 . 0 0 "[ . 1 . 2]" 1
324 1 22 TYR H 1 34 LYS HG2 . . 3.560 1.954 1.942 2.012 . 0 0 "[ . 1 . 2]" 1
325 1 22 TYR H 1 34 LYS HG3 . . 4.260 3.480 3.369 3.551 . 0 0 "[ . 1 . 2]" 1
326 1 22 TYR H 1 35 THR H . . 3.910 3.763 3.680 3.827 . 0 0 "[ . 1 . 2]" 1
327 1 22 TYR HA 1 22 TYR QD . . 3.780 3.722 3.712 3.726 . 0 0 "[ . 1 . 2]" 1
328 1 22 TYR HA 1 34 LYS HA . . 3.190 2.543 2.518 2.597 . 0 0 "[ . 1 . 2]" 1
329 1 22 TYR HA 1 34 LYS QB . . 4.490 4.245 4.166 4.292 . 0 0 "[ . 1 . 2]" 1
330 1 22 TYR HA 1 34 LYS HG2 . . 4.740 4.244 4.183 4.312 . 0 0 "[ . 1 . 2]" 1
331 1 22 TYR HA 1 35 THR MG . . 4.450 4.044 3.951 4.090 . 0 0 "[ . 1 . 2]" 1
332 1 22 TYR HB2 1 23 ASN H . . 3.250 2.851 2.671 2.932 . 0 0 "[ . 1 . 2]" 1
333 1 22 TYR HB2 1 24 VAL H . . 4.240 4.073 4.035 4.176 . 0 0 "[ . 1 . 2]" 1
334 1 22 TYR HB2 1 24 VAL QG . . 4.450 2.612 2.556 2.658 . 0 0 "[ . 1 . 2]" 1
335 1 22 TYR HB2 1 35 THR H . . 5.270 4.932 4.858 5.083 . 0 0 "[ . 1 . 2]" 1
336 1 22 TYR HB3 1 23 ASN H . . 4.010 3.853 3.747 3.884 . 0 0 "[ . 1 . 2]" 1
337 1 22 TYR HB3 1 24 VAL QG . . 4.520 4.009 3.975 4.024 . 0 0 "[ . 1 . 2]" 1
338 1 22 TYR HB3 1 33 SER H . . 4.660 3.489 3.190 3.774 . 0 0 "[ . 1 . 2]" 1
339 1 22 TYR HB3 1 34 LYS H . . 4.950 3.611 3.551 3.679 . 0 0 "[ . 1 . 2]" 1
340 1 22 TYR HB3 1 35 THR H . . 4.840 3.847 3.780 3.970 . 0 0 "[ . 1 . 2]" 1
341 1 22 TYR QD 1 23 ASN H . . 4.230 3.940 3.814 4.027 . 0 0 "[ . 1 . 2]" 1
342 1 22 TYR QD 1 24 VAL H . . 4.770 3.270 3.193 3.356 . 0 0 "[ . 1 . 2]" 1
343 1 22 TYR QD 1 32 CYS HB2 . . 4.360 3.248 2.793 4.194 . 0 0 "[ . 1 . 2]" 1
344 1 22 TYR QD 1 32 CYS HB3 . . 4.330 3.436 2.748 3.780 . 0 0 "[ . 1 . 2]" 1
345 1 22 TYR QD 1 33 SER H . . 4.440 3.922 3.732 4.075 . 0 0 "[ . 1 . 2]" 1
346 1 22 TYR QD 1 33 SER HA . . 4.140 3.938 3.816 3.973 . 0 0 "[ . 1 . 2]" 1
347 1 22 TYR QD 1 34 LYS H . . 4.310 2.977 2.927 3.012 . 0 0 "[ . 1 . 2]" 1
348 1 22 TYR QD 1 34 LYS HA . . 4.240 2.854 2.782 2.920 . 0 0 "[ . 1 . 2]" 1
349 1 22 TYR QD 1 35 THR H . . 4.980 4.900 4.857 4.943 . 0 0 "[ . 1 . 2]" 1
350 1 22 TYR HD2 1 34 LYS QB . . 4.200 3.696 3.672 3.766 . 0 0 "[ . 1 . 2]" 1
351 1 22 TYR HD2 1 34 LYS HG2 . . 2.980 2.390 2.356 2.595 . 0 0 "[ . 1 . 2]" 1
352 1 22 TYR HD2 1 34 LYS HG3 . . 2.890 1.997 1.993 2.015 . 0 0 "[ . 1 . 2]" 1
353 1 22 TYR QE 1 32 CYS H . . 4.670 3.989 3.156 4.678 0.008 13 0 "[ . 1 . 2]" 1
354 1 22 TYR QE 1 32 CYS HB2 . . 4.370 3.519 2.996 4.359 . 0 0 "[ . 1 . 2]" 1
355 1 22 TYR QE 1 32 CYS HB3 . . 4.730 4.391 3.489 4.740 0.010 11 0 "[ . 1 . 2]" 1
356 1 22 TYR QE 1 33 SER H . . 5.500 5.460 5.347 5.525 0.025 17 0 "[ . 1 . 2]" 1
357 1 22 TYR QE 1 33 SER HA . . 5.500 5.491 5.358 5.527 0.027 15 0 "[ . 1 . 2]" 1
358 1 22 TYR QE 1 34 LYS H . . 4.760 4.769 4.709 4.781 0.021 5 0 "[ . 1 . 2]" 1
359 1 22 TYR QE 1 34 LYS QD . . 5.040 4.261 4.233 4.283 . 0 0 "[ . 1 . 2]" 1
360 1 22 TYR QE 1 34 LYS HE2 . . 5.040 3.166 2.336 4.194 . 0 0 "[ . 1 . 2]" 1
361 1 22 TYR QE 1 34 LYS HE3 . . 5.040 2.979 2.454 4.287 . 0 0 "[ . 1 . 2]" 1
362 1 22 TYR HE2 1 34 LYS QE . . 3.030 2.510 2.304 2.680 . 0 0 "[ . 1 . 2]" 1
363 1 22 TYR HE2 1 34 LYS HG2 . . 3.590 3.501 3.453 3.575 . 0 0 "[ . 1 . 2]" 1
364 1 22 TYR HE2 1 34 LYS HG3 . . 3.100 3.114 3.094 3.136 0.036 13 0 "[ . 1 . 2]" 1
365 1 23 ASN H 1 23 ASN HB2 . . 3.130 2.912 2.886 2.935 . 0 0 "[ . 1 . 2]" 1
366 1 23 ASN H 1 23 ASN HD21 . . 4.150 2.393 2.358 2.423 . 0 0 "[ . 1 . 2]" 1
367 1 23 ASN H 1 23 ASN HD22 . . 4.260 3.694 3.647 3.786 . 0 0 "[ . 1 . 2]" 1
368 1 23 ASN H 1 24 VAL H . . 3.730 3.667 3.639 3.722 . 0 0 "[ . 1 . 2]" 1
369 1 23 ASN H 1 24 VAL QG . . 4.050 2.870 2.823 2.931 . 0 0 "[ . 1 . 2]" 1
370 1 23 ASN H 1 35 THR MG . . 4.870 4.728 4.636 4.822 . 0 0 "[ . 1 . 2]" 1
371 1 23 ASN HA 1 23 ASN HD21 . . 4.690 3.899 3.837 3.925 . 0 0 "[ . 1 . 2]" 1
372 1 23 ASN HA 1 24 VAL H . . 2.720 2.271 2.246 2.280 . 0 0 "[ . 1 . 2]" 1
373 1 23 ASN HA 1 24 VAL QG . . 4.680 3.677 3.628 3.721 . 0 0 "[ . 1 . 2]" 1
374 1 23 ASN HB2 1 23 ASN HD21 . . 3.240 2.329 2.322 2.343 . 0 0 "[ . 1 . 2]" 1
375 1 23 ASN HB2 1 23 ASN HD22 . . 3.670 3.518 3.515 3.524 . 0 0 "[ . 1 . 2]" 1
376 1 23 ASN HB3 1 24 VAL H . . 4.140 4.092 4.037 4.113 . 0 0 "[ . 1 . 2]" 1
377 1 23 ASN HD21 1 24 VAL QG . . 4.940 4.670 4.604 4.755 . 0 0 "[ . 1 . 2]" 1
378 1 23 ASN HD21 1 34 LYS HA . . 5.500 5.480 5.373 5.519 0.019 4 0 "[ . 1 . 2]" 1
379 1 23 ASN HD21 1 35 THR H . . 4.500 4.396 4.323 4.507 0.007 3 0 "[ . 1 . 2]" 1
380 1 23 ASN HD21 1 35 THR MG . . 4.690 4.638 4.587 4.688 . 0 0 "[ . 1 . 2]" 1
381 1 23 ASN HD22 1 34 LYS HA . . 5.500 5.555 5.542 5.575 0.075 17 0 "[ . 1 . 2]" 1
382 1 23 ASN HD22 1 35 THR H . . 4.310 4.193 4.141 4.236 . 0 0 "[ . 1 . 2]" 1
383 1 23 ASN HD22 1 35 THR MG . . 5.310 5.312 5.277 5.326 0.016 16 0 "[ . 1 . 2]" 1
384 1 24 VAL H 1 24 VAL HB . . 3.250 2.960 2.898 3.014 . 0 0 "[ . 1 . 2]" 1
385 1 24 VAL H 1 24 VAL QG . . 2.840 2.484 2.443 2.541 . 0 0 "[ . 1 . 2]" 1
386 1 24 VAL H 1 25 TRP HA . . 5.110 4.840 4.799 4.912 . 0 0 "[ . 1 . 2]" 1
387 1 24 VAL H 1 26 ASN H . . 5.500 5.443 5.326 5.502 0.002 9 0 "[ . 1 . 2]" 1
388 1 24 VAL HA 1 24 VAL QG . . 3.040 2.001 1.986 2.023 . 0 0 "[ . 1 . 2]" 1
389 1 24 VAL HA 1 25 TRP H . . 2.710 2.370 2.307 2.401 . 0 0 "[ . 1 . 2]" 1
390 1 24 VAL HA 1 26 ASN H . . 4.460 4.034 3.987 4.097 . 0 0 "[ . 1 . 2]" 1
391 1 24 VAL HA 1 27 CYS H . . 5.070 4.661 4.288 5.003 . 0 0 "[ . 1 . 2]" 1
392 1 24 VAL HA 1 27 CYS HB2 . . 5.480 5.185 4.896 5.492 0.012 14 0 "[ . 1 . 2]" 1
393 1 24 VAL HA 1 27 CYS QB . . 4.780 4.484 4.364 4.594 . 0 0 "[ . 1 . 2]" 1
394 1 24 VAL HA 1 27 CYS HB3 . . 5.480 4.924 4.823 5.047 . 0 0 "[ . 1 . 2]" 1
395 1 24 VAL HB 1 25 TRP H . . 3.770 3.355 3.249 3.553 . 0 0 "[ . 1 . 2]" 1
396 1 24 VAL HB 1 27 CYS HB2 . . 4.410 2.554 2.231 3.046 . 0 0 "[ . 1 . 2]" 1
397 1 24 VAL HB 1 27 CYS QB . . 3.860 1.933 1.894 1.961 . 0 0 "[ . 1 . 2]" 1
398 1 24 VAL HB 1 27 CYS HB3 . . 4.410 2.016 1.977 2.131 . 0 0 "[ . 1 . 2]" 1
399 1 24 VAL QG 1 25 TRP H . . 3.120 1.883 1.871 1.906 . 0 0 "[ . 1 . 2]" 1
400 1 24 VAL QG 1 25 TRP HA . . 4.390 4.049 4.028 4.065 . 0 0 "[ . 1 . 2]" 1
401 1 24 VAL QG 1 25 TRP HD1 . . 3.380 3.312 3.170 3.387 0.007 14 0 "[ . 1 . 2]" 1
402 1 24 VAL QG 1 25 TRP HE1 . . 4.370 3.913 3.797 4.069 . 0 0 "[ . 1 . 2]" 1
403 1 24 VAL QG 1 26 ASN H . . 3.350 1.898 1.888 1.912 . 0 0 "[ . 1 . 2]" 1
404 1 24 VAL QG 1 26 ASN HA . . 5.440 4.172 4.099 4.213 . 0 0 "[ . 1 . 2]" 1
405 1 24 VAL QG 1 27 CYS H . . 3.420 2.428 1.918 2.878 . 0 0 "[ . 1 . 2]" 1
406 1 24 VAL QG 1 27 CYS HA . . 4.600 3.929 3.801 4.089 . 0 0 "[ . 1 . 2]" 1
407 1 24 VAL QG 1 27 CYS QB . . 3.700 2.073 1.932 2.196 . 0 0 "[ . 1 . 2]" 1
408 1 24 VAL MG1 1 27 CYS HA . . 5.380 4.171 4.015 4.340 . 0 0 "[ . 1 . 2]" 1
409 1 24 VAL MG1 1 27 CYS HB2 . . 4.980 2.458 2.167 2.601 . 0 0 "[ . 1 . 2]" 1
410 1 24 VAL MG1 1 27 CYS HB3 . . 4.980 3.145 2.808 3.395 . 0 0 "[ . 1 . 2]" 1
411 1 24 VAL MG2 1 27 CYS HA . . 5.380 4.802 4.696 5.025 . 0 0 "[ . 1 . 2]" 1
412 1 24 VAL MG2 1 27 CYS HB2 . . 4.980 2.764 2.560 3.091 . 0 0 "[ . 1 . 2]" 1
413 1 24 VAL MG2 1 27 CYS HB3 . . 4.980 2.483 2.267 2.748 . 0 0 "[ . 1 . 2]" 1
414 1 25 TRP H 1 25 TRP HB3 . . 3.040 2.956 2.841 3.044 0.004 10 0 "[ . 1 . 2]" 1
415 1 25 TRP H 1 25 TRP HD1 . . 3.640 2.556 2.440 2.645 . 0 0 "[ . 1 . 2]" 1
416 1 25 TRP H 1 26 ASN H . . 3.040 2.110 2.000 2.238 . 0 0 "[ . 1 . 2]" 1
417 1 25 TRP HA 1 25 TRP HB3 . . 2.990 2.409 2.391 2.439 . 0 0 "[ . 1 . 2]" 1
418 1 25 TRP HA 1 25 TRP HD1 . . 4.530 4.368 4.329 4.430 . 0 0 "[ . 1 . 2]" 1
419 1 25 TRP HA 1 25 TRP HE3 . . 4.510 4.340 4.259 4.387 . 0 0 "[ . 1 . 2]" 1
420 1 25 TRP HB3 1 25 TRP HD1 . . 2.730 2.659 2.641 2.674 . 0 0 "[ . 1 . 2]" 1
421 1 25 TRP HB3 1 25 TRP HE1 . . 4.880 4.788 4.782 4.793 . 0 0 "[ . 1 . 2]" 1
422 1 25 TRP HB3 1 25 TRP HE3 . . 4.210 4.121 4.108 4.137 . 0 0 "[ . 1 . 2]" 1
423 1 25 TRP HE3 1 26 ASN HB2 . . 3.990 3.096 3.013 3.170 . 0 0 "[ . 1 . 2]" 1
424 1 25 TRP HE3 1 26 ASN HB3 . . 4.830 4.664 4.508 4.747 . 0 0 "[ . 1 . 2]" 1
425 1 25 TRP HZ3 1 26 ASN HB3 . . 4.720 4.690 4.642 4.726 0.006 10 0 "[ . 1 . 2]" 1
426 1 26 ASN H 1 26 ASN HB2 . . 3.290 2.712 2.540 3.045 . 0 0 "[ . 1 . 2]" 1
427 1 26 ASN H 1 26 ASN HB3 . . 3.360 2.846 2.445 3.107 . 0 0 "[ . 1 . 2]" 1
428 1 26 ASN H 1 26 ASN HD21 . . 4.230 4.222 4.144 4.239 0.009 18 0 "[ . 1 . 2]" 1
429 1 26 ASN H 1 27 CYS HB2 . . 4.880 3.956 3.673 4.188 . 0 0 "[ . 1 . 2]" 1
430 1 26 ASN H 1 27 CYS QB . . 4.170 3.731 3.502 3.889 . 0 0 "[ . 1 . 2]" 1
431 1 26 ASN H 1 27 CYS HB3 . . 4.880 4.582 4.391 4.737 . 0 0 "[ . 1 . 2]" 1
432 1 26 ASN H 1 28 ILE H . . 5.500 5.307 4.938 5.533 0.033 18 0 "[ . 1 . 2]" 1
433 1 26 ASN HA 1 26 ASN HD21 . . 4.630 2.507 1.968 4.077 . 0 0 "[ . 1 . 2]" 1
434 1 26 ASN HA 1 27 CYS H . . 3.390 3.176 2.969 3.401 0.011 20 0 "[ . 1 . 2]" 1
435 1 26 ASN HA 1 28 ILE MD . . 4.960 3.527 2.854 4.435 . 0 0 "[ . 1 . 2]" 1
436 1 26 ASN HB2 1 26 ASN HD22 . . 4.000 3.754 3.649 4.046 0.046 20 0 "[ . 1 . 2]" 1
437 1 26 ASN HB2 1 27 CYS H . . 4.360 4.262 3.916 4.375 0.015 17 0 "[ . 1 . 2]" 1
438 1 26 ASN HB3 1 27 CYS H . . 4.230 3.698 3.211 4.071 . 0 0 "[ . 1 . 2]" 1
439 1 26 ASN HD21 1 28 ILE MD . . 5.190 4.875 4.309 5.196 0.006 20 0 "[ . 1 . 2]" 1
440 1 26 ASN HD22 1 28 ILE MD . . 5.500 5.345 5.127 5.538 0.038 17 0 "[ . 1 . 2]" 1
441 1 27 CYS H 1 27 CYS HB2 . . 3.130 2.788 2.515 3.074 . 0 0 "[ . 1 . 2]" 1
442 1 27 CYS H 1 27 CYS QB . . 2.720 2.528 2.362 2.741 0.021 5 0 "[ . 1 . 2]" 1
443 1 27 CYS H 1 27 CYS HB3 . . 3.130 2.908 2.686 3.111 . 0 0 "[ . 1 . 2]" 1
444 1 27 CYS H 1 28 ILE H . . 3.400 3.372 3.071 3.449 0.049 19 0 "[ . 1 . 2]" 1
445 1 27 CYS H 1 28 ILE QG . . 4.550 4.207 3.481 4.551 0.001 18 0 "[ . 1 . 2]" 1
446 1 27 CYS HA 1 28 ILE H . . 2.830 2.472 2.412 2.551 . 0 0 "[ . 1 . 2]" 1
447 1 27 CYS QB 1 28 ILE H . . 4.450 4.005 3.984 4.020 . 0 0 "[ . 1 . 2]" 1
448 1 28 ILE H 1 28 ILE HB . . 2.880 2.657 2.556 2.710 . 0 0 "[ . 1 . 2]" 1
449 1 28 ILE H 1 28 ILE MD . . 5.500 2.433 1.930 3.130 . 0 0 "[ . 1 . 2]" 1
450 1 28 ILE H 1 28 ILE HG12 . . 3.760 3.147 1.925 3.767 0.007 11 0 "[ . 1 . 2]" 1
451 1 28 ILE H 1 28 ILE QG . . 3.040 2.209 1.917 2.581 . 0 0 "[ . 1 . 2]" 1
452 1 28 ILE H 1 28 ILE HG13 . . 3.760 2.705 2.080 3.511 . 0 0 "[ . 1 . 2]" 1
453 1 28 ILE HA 1 28 ILE MD . . 4.430 3.172 1.957 3.877 . 0 0 "[ . 1 . 2]" 1
454 1 28 ILE HA 1 28 ILE QG . . 3.680 2.594 2.359 3.108 . 0 0 "[ . 1 . 2]" 1
455 1 28 ILE HA 1 28 ILE MG . . 3.450 2.272 2.162 2.370 . 0 0 "[ . 1 . 2]" 1
456 1 28 ILE HB 1 28 ILE MD . . 3.700 2.401 2.018 3.227 . 0 0 "[ . 1 . 2]" 1
457 1 28 ILE HB 1 29 GLY H . . 4.450 3.221 1.940 4.043 . 0 0 "[ . 1 . 2]" 1
458 1 28 ILE MG 1 29 GLY H . . 3.970 2.468 1.977 3.263 . 0 0 "[ . 1 . 2]" 1
459 1 28 ILE MG 1 29 GLY HA2 . . 4.710 4.085 3.931 4.219 . 0 0 "[ . 1 . 2]" 1
460 1 28 ILE MG 1 29 GLY QA . . 4.110 3.322 3.118 3.442 . 0 0 "[ . 1 . 2]" 1
461 1 28 ILE MG 1 29 GLY HA3 . . 4.710 3.518 3.271 3.666 . 0 0 "[ . 1 . 2]" 1
462 1 29 GLY H 1 30 GLY H . . 4.570 4.326 4.022 4.437 . 0 0 "[ . 1 . 2]" 1
463 1 29 GLY QA 1 30 GLY H . . 2.800 2.137 2.119 2.212 . 0 0 "[ . 1 . 2]" 1
464 1 29 GLY HA2 1 30 GLY H . . 3.430 2.167 2.145 2.298 . 0 0 "[ . 1 . 2]" 1
465 1 29 GLY HA3 1 30 GLY H . . 3.430 3.299 2.882 3.350 . 0 0 "[ . 1 . 2]" 1
466 1 30 GLY H 1 31 GLY H . . 3.510 2.272 1.894 3.043 . 0 0 "[ . 1 . 2]" 1
467 1 30 GLY H 1 32 CYS H . . 3.830 3.036 2.572 3.647 . 0 0 "[ . 1 . 2]" 1
468 1 30 GLY QA 1 31 GLY H . . 2.930 2.607 2.234 2.907 . 0 0 "[ . 1 . 2]" 1
469 1 31 GLY H 1 32 CYS H . . 2.990 2.181 1.914 2.677 . 0 0 "[ . 1 . 2]" 1
470 1 31 GLY QA 1 32 CYS H . . 2.930 2.777 2.754 2.908 . 0 0 "[ . 1 . 2]" 1
471 1 32 CYS H 1 32 CYS HB2 . . 2.820 2.493 2.154 2.649 . 0 0 "[ . 1 . 2]" 1
472 1 32 CYS H 1 32 CYS HB3 . . 3.710 3.487 3.039 3.741 0.031 6 0 "[ . 1 . 2]" 1
473 1 32 CYS H 1 33 SER H . . 4.700 4.465 4.373 4.640 . 0 0 "[ . 1 . 2]" 1
474 1 32 CYS HB2 1 33 SER H . . 3.670 3.302 2.955 3.694 0.024 10 0 "[ . 1 . 2]" 1
475 1 32 CYS HB3 1 33 SER H . . 3.020 2.085 1.943 2.467 . 0 0 "[ . 1 . 2]" 1
476 1 33 SER H 1 34 LYS HA . . 4.980 4.805 4.597 5.006 0.026 3 0 "[ . 1 . 2]" 1
477 1 33 SER H 1 34 LYS HG3 . . 5.480 5.264 5.106 5.381 . 0 0 "[ . 1 . 2]" 1
478 1 33 SER HA 1 34 LYS H . . 2.410 2.148 2.140 2.159 . 0 0 "[ . 1 . 2]" 1
479 1 33 SER HA 1 34 LYS HG2 . . 5.490 5.410 5.363 5.433 . 0 0 "[ . 1 . 2]" 1
480 1 33 SER HA 1 34 LYS HG3 . . 4.350 4.001 3.912 4.046 . 0 0 "[ . 1 . 2]" 1
481 1 33 SER QB 1 35 THR MG . . 4.220 3.826 3.688 4.191 . 0 0 "[ . 1 . 2]" 1
482 1 34 LYS H 1 34 LYS QB . . 2.720 2.415 2.402 2.438 . 0 0 "[ . 1 . 2]" 1
483 1 34 LYS H 1 34 LYS QD . . 4.290 3.731 3.634 3.843 . 0 0 "[ . 1 . 2]" 1
484 1 34 LYS H 1 34 LYS QE . . 5.140 4.289 3.887 4.785 . 0 0 "[ . 1 . 2]" 1
485 1 34 LYS H 1 34 LYS HG2 . . 3.620 3.568 3.526 3.637 0.017 17 0 "[ . 1 . 2]" 1
486 1 34 LYS H 1 34 LYS HG3 . . 2.770 2.272 2.195 2.310 . 0 0 "[ . 1 . 2]" 1
487 1 34 LYS HA 1 34 LYS QE . . 5.340 4.736 4.632 4.983 . 0 0 "[ . 1 . 2]" 1
488 1 34 LYS HA 1 34 LYS HG2 . . 3.650 2.610 2.573 2.699 . 0 0 "[ . 1 . 2]" 1
489 1 34 LYS HA 1 34 LYS HG3 . . 3.750 2.973 2.903 3.001 . 0 0 "[ . 1 . 2]" 1
490 1 34 LYS HA 1 35 THR H . . 2.400 2.264 2.240 2.345 . 0 0 "[ . 1 . 2]" 1
491 1 34 LYS QB 1 34 LYS QD . . 3.330 2.108 2.055 2.133 . 0 0 "[ . 1 . 2]" 1
492 1 34 LYS QB 1 35 THR H . . 2.870 2.740 2.525 2.809 . 0 0 "[ . 1 . 2]" 1
493 1 34 LYS QB 1 35 THR HA . . 4.980 4.117 4.040 4.158 . 0 0 "[ . 1 . 2]" 1
494 1 34 LYS HG2 1 35 THR H . . 4.390 4.138 4.059 4.182 . 0 0 "[ . 1 . 2]" 1
495 1 35 THR H 1 35 THR HB . . 3.890 3.679 3.649 3.711 . 0 0 "[ . 1 . 2]" 1
496 1 35 THR H 1 35 THR MG . . 3.500 3.299 3.234 3.409 . 0 0 "[ . 1 . 2]" 1
497 1 35 THR HA 1 35 THR MG . . 3.110 2.164 2.039 2.250 . 0 0 "[ . 1 . 2]" 1
498 1 35 THR HA 1 36 CYS H . . 2.400 2.391 2.362 2.410 0.010 10 0 "[ . 1 . 2]" 1
499 1 35 THR HB 1 36 CYS H . . 2.720 2.452 2.401 2.527 . 0 0 "[ . 1 . 2]" 1
500 1 35 THR MG 1 36 CYS H . . 3.320 3.311 3.267 3.328 0.008 16 0 "[ . 1 . 2]" 1
501 1 36 CYS H 1 36 CYS HB2 . . 2.630 2.262 2.246 2.273 . 0 0 "[ . 1 . 2]" 1
502 1 36 CYS H 1 36 CYS HB3 . . 3.660 3.545 3.530 3.553 . 0 0 "[ . 1 . 2]" 1
503 1 36 CYS H 1 37 GLY HA2 . . 5.290 5.279 5.251 5.296 0.006 4 0 "[ . 1 . 2]" 1
504 1 36 CYS HA 1 37 GLY H . . 2.400 2.263 2.249 2.280 . 0 0 "[ . 1 . 2]" 1
505 1 36 CYS HA 1 37 GLY HA3 . . 5.390 4.354 4.349 4.359 . 0 0 "[ . 1 . 2]" 1
506 1 36 CYS HA 1 38 TYR H . . 4.640 4.241 4.148 4.483 . 0 0 "[ . 1 . 2]" 1
507 1 36 CYS HB2 1 37 GLY H . . 4.260 4.086 4.050 4.118 . 0 0 "[ . 1 . 2]" 1
508 1 36 CYS HB3 1 37 GLY H . . 3.020 2.859 2.804 2.907 . 0 0 "[ . 1 . 2]" 1
509 1 37 GLY H 1 37 GLY HA3 . . 2.630 2.421 2.413 2.441 . 0 0 "[ . 1 . 2]" 1
510 1 37 GLY H 1 38 TYR H . . 3.370 2.166 2.066 2.332 . 0 0 "[ . 1 . 2]" 1
511 1 37 GLY H 1 38 TYR HA . . 4.950 4.790 4.707 4.889 . 0 0 "[ . 1 . 2]" 1
512 1 37 GLY H 1 38 TYR QB . . 5.340 4.358 4.173 4.591 . 0 0 "[ . 1 . 2]" 1
513 1 37 GLY HA2 1 38 TYR HD1 . . 4.140 4.004 3.750 4.155 0.015 15 0 "[ . 1 . 2]" 1
514 1 37 GLY HA3 1 38 TYR H . . 2.840 2.794 2.646 2.853 0.013 9 0 "[ . 1 . 2]" 1
515 1 37 GLY HA3 1 38 TYR HD1 . . 4.000 3.141 2.824 3.539 . 0 0 "[ . 1 . 2]" 1
516 1 38 TYR H 1 38 TYR QB . . 3.170 2.461 2.258 2.612 . 0 0 "[ . 1 . 2]" 1
517 1 38 TYR H 1 38 TYR QD . . 3.520 3.224 2.981 3.399 . 0 0 "[ . 1 . 2]" 1
518 1 38 TYR HA 1 38 TYR QD . . 3.990 2.806 2.320 3.078 . 0 0 "[ . 1 . 2]" 1
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