NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
|
|
388826 |
1nb1   |
cing | recoord | 4-filtered-FRED | Wattos | check | violation | distance |
data_1nb1
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 418
_Distance_constraint_stats_list.Viol_count 768
_Distance_constraint_stats_list.Viol_total 978.704
_Distance_constraint_stats_list.Viol_max 0.203
_Distance_constraint_stats_list.Viol_rms 0.0232
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0059
_Distance_constraint_stats_list.Viol_average_violations_only 0.0637
_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 CYS 6.349 0.163 15 0 "[ . 1 . 2]"
1 2 GLY 0.961 0.075 9 0 "[ . 1 . 2]"
1 3 GLU 6.599 0.164 2 0 "[ . 1 . 2]"
1 4 THR 10.275 0.193 2 0 "[ . 1 . 2]"
1 5 CYS 6.637 0.193 2 0 "[ . 1 . 2]"
1 6 VAL 5.795 0.120 9 0 "[ . 1 . 2]"
1 7 GLY 0.113 0.022 3 0 "[ . 1 . 2]"
1 8 GLY 2.567 0.139 2 0 "[ . 1 . 2]"
1 9 THR 2.238 0.165 2 0 "[ . 1 . 2]"
1 10 CYS 1.697 0.165 2 0 "[ . 1 . 2]"
1 11 ASN 1.268 0.103 3 0 "[ . 1 . 2]"
1 12 THR 4.978 0.203 15 0 "[ . 1 . 2]"
1 13 PRO 3.014 0.123 20 0 "[ . 1 . 2]"
1 14 GLY 3.232 0.203 15 0 "[ . 1 . 2]"
1 15 CYS 4.322 0.123 20 0 "[ . 1 . 2]"
1 16 THR 0.820 0.066 15 0 "[ . 1 . 2]"
1 17 CYS 0.076 0.009 11 0 "[ . 1 . 2]"
1 18 SER 0.892 0.066 15 0 "[ . 1 . 2]"
1 19 TRP 8.766 0.131 18 0 "[ . 1 . 2]"
1 20 PRO 1.778 0.075 4 0 "[ . 1 . 2]"
1 21 VAL 8.887 0.131 18 0 "[ . 1 . 2]"
1 22 CYS 4.636 0.164 2 0 "[ . 1 . 2]"
1 23 THR 1.874 0.125 10 0 "[ . 1 . 2]"
1 24 ARG 1.227 0.086 5 0 "[ . 1 . 2]"
1 25 ASN 1.077 0.075 12 0 "[ . 1 . 2]"
1 26 GLY 0.946 0.075 12 0 "[ . 1 . 2]"
1 27 LEU 2.215 0.125 10 0 "[ . 1 . 2]"
1 28 PRO 2.346 0.118 6 0 "[ . 1 . 2]"
1 29 VAL 2.289 0.118 6 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 CYS H1 1 2 GLY H 2.595 . 3.390 2.083 1.847 2.371 . 0 0 "[ . 1 . 2]" 1
2 1 1 CYS H1 1 2 GLY HA2 3.355 . 4.910 4.371 4.117 4.665 . 0 0 "[ . 1 . 2]" 1
3 1 1 CYS H1 1 2 GLY QA 3.270 . 4.740 4.036 3.804 4.282 . 0 0 "[ . 1 . 2]" 1
4 1 1 CYS H1 1 2 GLY HA3 3.355 . 4.910 4.741 4.473 4.985 0.075 9 0 "[ . 1 . 2]" 1
5 1 1 CYS H1 1 3 GLU H 3.030 . 4.260 3.735 3.610 3.947 . 0 0 "[ . 1 . 2]" 1
6 1 1 CYS H1 1 22 CYS HB2 3.620 . 5.440 4.786 4.605 5.043 . 0 0 "[ . 1 . 2]" 1
7 1 1 CYS H1 1 28 PRO HA 2.550 . 3.300 3.265 3.100 3.361 0.061 3 0 "[ . 1 . 2]" 1
8 1 1 CYS H1 1 28 PRO HB2 3.650 . 5.500 4.616 4.394 4.919 . 0 0 "[ . 1 . 2]" 1
9 1 1 CYS H1 1 28 PRO HB3 3.650 . 5.500 4.251 3.974 4.526 . 0 0 "[ . 1 . 2]" 1
10 1 1 CYS H1 1 29 VAL HA 2.550 . 3.300 2.957 2.776 3.267 . 0 0 "[ . 1 . 2]" 1
11 1 1 CYS H1 1 29 VAL HB 3.650 . 5.500 4.136 3.474 4.506 . 0 0 "[ . 1 . 2]" 1
12 1 1 CYS H1 1 29 VAL MG1 3.635 . 5.470 4.166 3.356 4.342 . 0 0 "[ . 1 . 2]" 1
13 1 1 CYS H1 1 29 VAL QG 3.380 . 4.960 3.542 3.171 3.738 . 0 0 "[ . 1 . 2]" 1
14 1 1 CYS H1 1 29 VAL MG2 3.635 . 5.470 3.918 3.264 4.250 . 0 0 "[ . 1 . 2]" 1
15 1 1 CYS HA 1 3 GLU H 3.325 . 4.850 4.464 4.296 4.530 . 0 0 "[ . 1 . 2]" 1
16 1 1 CYS HA 1 12 THR MG 4.070 . 6.340 3.078 2.834 3.349 . 0 0 "[ . 1 . 2]" 1
17 1 1 CYS HA 1 29 VAL H 3.325 . 4.850 4.266 4.214 4.345 . 0 0 "[ . 1 . 2]" 1
18 1 1 CYS HB2 1 2 GLY H 2.890 . 3.980 2.974 2.852 3.067 . 0 0 "[ . 1 . 2]" 1
19 1 1 CYS HB2 1 3 GLU H 2.610 . 3.420 2.500 2.344 2.614 . 0 0 "[ . 1 . 2]" 1
20 1 1 CYS HB2 1 3 GLU HB2 3.570 . 5.340 3.670 3.272 4.047 . 0 0 "[ . 1 . 2]" 1
21 1 1 CYS HB2 1 3 GLU HB3 3.570 . 5.340 2.611 2.438 2.770 . 0 0 "[ . 1 . 2]" 1
22 1 1 CYS HB2 1 3 GLU HG2 3.750 . 5.700 4.897 4.627 5.273 . 0 0 "[ . 1 . 2]" 1
23 1 1 CYS HB2 1 3 GLU QG 3.605 . 5.410 4.580 4.382 4.762 . 0 0 "[ . 1 . 2]" 1
24 1 1 CYS HB2 1 3 GLU HG3 3.750 . 5.700 5.530 5.423 5.710 0.010 15 0 "[ . 1 . 2]" 1
25 1 1 CYS HB2 1 12 THR MG 4.165 . 6.530 4.216 4.064 4.353 . 0 0 "[ . 1 . 2]" 1
26 1 1 CYS HB2 1 15 CYS HB3 3.310 . 4.820 3.820 3.748 3.879 . 0 0 "[ . 1 . 2]" 1
27 1 1 CYS HB2 1 22 CYS H 3.650 . 5.500 4.216 4.060 4.329 . 0 0 "[ . 1 . 2]" 1
28 1 1 CYS HB2 1 22 CYS HB2 2.505 . 3.210 2.532 2.438 2.639 . 0 0 "[ . 1 . 2]" 1
29 1 1 CYS HB2 1 22 CYS HB3 2.595 . 3.390 3.488 3.459 3.525 0.135 10 0 "[ . 1 . 2]" 1
30 1 1 CYS HB2 1 29 VAL H 3.650 . 5.500 4.144 4.020 4.243 . 0 0 "[ . 1 . 2]" 1
31 1 1 CYS HB2 1 29 VAL QG 4.945 . 8.090 5.250 4.723 5.514 . 0 0 "[ . 1 . 2]" 1
32 1 1 CYS HB3 1 2 GLY H 2.985 . 4.170 4.095 4.015 4.144 . 0 0 "[ . 1 . 2]" 1
33 1 1 CYS HB3 1 3 GLU H 2.795 . 3.790 3.725 3.581 3.798 0.008 8 0 "[ . 1 . 2]" 1
34 1 1 CYS HB3 1 3 GLU HB2 3.400 . 5.000 3.501 3.157 3.686 . 0 0 "[ . 1 . 2]" 1
35 1 1 CYS HB3 1 3 GLU QB 3.280 . 4.760 2.790 2.687 2.901 . 0 0 "[ . 1 . 2]" 1
36 1 1 CYS HB3 1 3 GLU HB3 3.400 . 5.000 2.955 2.773 3.224 . 0 0 "[ . 1 . 2]" 1
37 1 1 CYS HB3 1 3 GLU HG2 3.630 . 5.460 5.229 4.991 5.551 0.091 2 0 "[ . 1 . 2]" 1
38 1 1 CYS HB3 1 3 GLU QG 3.480 . 6.160 4.779 4.656 4.916 . 0 0 "[ . 1 . 2]" 1
39 1 1 CYS HB3 1 3 GLU HG3 3.630 . 5.460 5.554 5.292 5.623 0.163 15 0 "[ . 1 . 2]" 1
40 1 1 CYS HB3 1 12 THR HA 3.260 . 5.020 5.107 5.043 5.175 0.155 14 0 "[ . 1 . 2]" 1
41 1 1 CYS HB3 1 12 THR MG 3.360 . 4.920 2.740 2.523 2.884 . 0 0 "[ . 1 . 2]" 1
42 1 2 GLY H 1 3 GLU H 2.550 . 3.300 2.429 2.405 2.473 . 0 0 "[ . 1 . 2]" 1
43 1 2 GLY H 1 21 VAL QG 4.945 . 8.090 5.207 5.106 5.299 . 0 0 "[ . 1 . 2]" 1
44 1 2 GLY H 1 22 CYS HB2 3.650 . 5.500 4.943 4.856 5.026 . 0 0 "[ . 1 . 2]" 1
45 1 2 GLY H 1 28 PRO HA 3.325 . 4.850 4.680 4.292 4.869 0.019 13 0 "[ . 1 . 2]" 1
46 1 2 GLY H 1 29 VAL H 2.890 . 3.980 3.968 3.637 4.045 0.065 12 0 "[ . 1 . 2]" 1
47 1 2 GLY H 1 29 VAL HA 2.845 . 3.890 3.716 3.501 3.915 0.025 10 0 "[ . 1 . 2]" 1
48 1 2 GLY HA2 1 3 GLU H 2.610 . 3.420 2.869 2.836 2.948 . 0 0 "[ . 1 . 2]" 1
49 1 2 GLY HA3 1 3 GLU H 2.610 . 3.420 3.432 3.387 3.446 0.026 11 0 "[ . 1 . 2]" 1
50 1 3 GLU H 1 4 THR H 3.310 . 4.820 4.395 4.347 4.450 . 0 0 "[ . 1 . 2]" 1
51 1 3 GLU H 1 4 THR HA 3.650 . 5.500 4.786 4.731 4.865 . 0 0 "[ . 1 . 2]" 1
52 1 3 GLU H 1 4 THR MG 4.165 . 6.530 4.603 4.512 4.718 . 0 0 "[ . 1 . 2]" 1
53 1 3 GLU H 1 12 THR MG 4.165 . 6.530 5.711 5.402 5.923 . 0 0 "[ . 1 . 2]" 1
54 1 3 GLU H 1 21 VAL MG1 4.165 . 6.530 4.546 4.410 4.710 . 0 0 "[ . 1 . 2]" 1
55 1 3 GLU H 1 21 VAL MG2 4.165 . 6.530 6.169 6.046 6.299 . 0 0 "[ . 1 . 2]" 1
56 1 3 GLU H 1 22 CYS H 3.650 . 5.500 3.846 3.743 3.950 . 0 0 "[ . 1 . 2]" 1
57 1 3 GLU H 1 22 CYS HB2 3.200 . 4.600 3.393 3.274 3.499 . 0 0 "[ . 1 . 2]" 1
58 1 3 GLU H 1 22 CYS HB3 3.650 . 5.500 5.037 4.898 5.178 . 0 0 "[ . 1 . 2]" 1
59 1 3 GLU HA 1 4 THR H 2.145 . 2.490 2.261 2.226 2.298 . 0 0 "[ . 1 . 2]" 1
60 1 3 GLU QB 1 4 THR H 2.580 . 3.360 3.479 3.409 3.519 0.159 8 0 "[ . 1 . 2]" 1
61 1 3 GLU QB 1 22 CYS H 4.090 . 6.380 3.780 3.468 3.928 . 0 0 "[ . 1 . 2]" 1
62 1 3 GLU QB 1 22 CYS HB3 3.350 . 4.900 3.524 3.323 3.662 . 0 0 "[ . 1 . 2]" 1
63 1 3 GLU HB2 1 4 THR H 2.975 . 4.150 3.960 3.910 4.066 . 0 0 "[ . 1 . 2]" 1
64 1 3 GLU HB2 1 11 ASN H 3.650 . 5.500 4.853 4.780 4.969 . 0 0 "[ . 1 . 2]" 1
65 1 3 GLU HB2 1 22 CYS HB2 2.955 . 4.110 3.994 3.637 4.151 0.041 17 0 "[ . 1 . 2]" 1
66 1 3 GLU HB2 1 22 CYS HB3 3.650 . 5.500 5.230 4.900 5.400 . 0 0 "[ . 1 . 2]" 1
67 1 3 GLU HB3 1 4 THR H 2.975 . 4.150 3.864 3.660 3.961 . 0 0 "[ . 1 . 2]" 1
68 1 3 GLU HB3 1 11 ASN H 3.650 . 5.500 4.788 4.613 4.885 . 0 0 "[ . 1 . 2]" 1
69 1 3 GLU HB3 1 22 CYS HB2 2.955 . 4.110 2.256 1.973 2.405 . 0 0 "[ . 1 . 2]" 1
70 1 3 GLU HB3 1 22 CYS HB3 3.650 . 5.500 3.583 3.381 3.725 . 0 0 "[ . 1 . 2]" 1
71 1 3 GLU QG 1 4 THR H 2.770 . 3.740 2.245 2.051 2.352 . 0 0 "[ . 1 . 2]" 1
72 1 3 GLU QG 1 22 CYS H 4.090 . 6.380 4.016 3.841 4.385 . 0 0 "[ . 1 . 2]" 1
73 1 3 GLU QG 1 22 CYS HB2 3.105 . 4.410 3.330 3.178 3.726 . 0 0 "[ . 1 . 2]" 1
74 1 3 GLU QG 1 22 CYS HB3 3.405 . 5.010 4.310 4.105 4.834 . 0 0 "[ . 1 . 2]" 1
75 1 3 GLU HG2 1 4 THR H 2.890 . 3.980 2.504 2.081 2.766 . 0 0 "[ . 1 . 2]" 1
76 1 3 GLU HG2 1 11 ASN H 3.650 . 5.500 3.934 3.807 4.116 . 0 0 "[ . 1 . 2]" 1
77 1 3 GLU HG2 1 22 CYS HB2 3.230 . 4.660 3.406 3.233 3.877 . 0 0 "[ . 1 . 2]" 1
78 1 3 GLU HG3 1 4 THR H 2.890 . 3.980 2.633 2.476 3.099 . 0 0 "[ . 1 . 2]" 1
79 1 3 GLU HG3 1 11 ASN H 3.650 . 5.500 4.024 3.919 4.161 . 0 0 "[ . 1 . 2]" 1
80 1 3 GLU HG3 1 22 CYS HB2 3.230 . 4.660 4.731 4.670 4.824 0.164 2 0 "[ . 1 . 2]" 1
81 1 4 THR H 1 5 CYS H 3.385 . 4.970 4.471 4.445 4.491 . 0 0 "[ . 1 . 2]" 1
82 1 4 THR H 1 6 VAL MG1 4.915 . 8.030 7.376 7.355 7.413 . 0 0 "[ . 1 . 2]" 1
83 1 4 THR H 1 6 VAL MG2 4.915 . 8.030 4.792 4.735 4.861 . 0 0 "[ . 1 . 2]" 1
84 1 4 THR H 1 21 VAL HA 3.400 . 5.000 4.614 4.560 4.649 . 0 0 "[ . 1 . 2]" 1
85 1 4 THR H 1 21 VAL MG1 4.315 . 6.830 4.635 4.539 4.732 . 0 0 "[ . 1 . 2]" 1
86 1 4 THR H 1 21 VAL MG2 4.315 . 6.830 6.800 6.751 6.836 0.006 18 0 "[ . 1 . 2]" 1
87 1 4 THR H 1 22 CYS HB2 3.650 . 5.500 4.856 4.728 4.965 . 0 0 "[ . 1 . 2]" 1
88 1 4 THR HA 1 5 CYS H 2.195 . 2.590 2.227 2.215 2.241 . 0 0 "[ . 1 . 2]" 1
89 1 4 THR HA 1 6 VAL H 3.370 . 4.940 4.126 4.075 4.161 . 0 0 "[ . 1 . 2]" 1
90 1 4 THR HA 1 21 VAL HA 2.815 . 3.830 1.729 1.703 1.748 0.097 2 0 "[ . 1 . 2]" 1
91 1 4 THR HA 1 21 VAL MG1 4.165 . 6.530 2.771 2.699 2.829 . 0 0 "[ . 1 . 2]" 1
92 1 4 THR HA 1 21 VAL MG2 4.165 . 6.530 4.517 4.477 4.541 . 0 0 "[ . 1 . 2]" 1
93 1 4 THR HA 1 22 CYS H 2.365 . 2.930 2.541 2.445 2.627 . 0 0 "[ . 1 . 2]" 1
94 1 4 THR HB 1 5 CYS H 2.240 . 2.680 2.845 2.826 2.873 0.193 2 0 "[ . 1 . 2]" 1
95 1 4 THR HB 1 6 VAL H 2.750 . 3.700 2.646 2.589 2.676 . 0 0 "[ . 1 . 2]" 1
96 1 4 THR HB 1 6 VAL MG1 4.165 . 6.530 4.602 4.581 4.624 . 0 0 "[ . 1 . 2]" 1
97 1 4 THR HB 1 6 VAL MG2 4.165 . 6.530 1.882 1.804 2.041 . 0 0 "[ . 1 . 2]" 1
98 1 4 THR HB 1 19 TRP HE1 4.150 . 6.500 6.592 6.584 6.598 0.098 20 0 "[ . 1 . 2]" 1
99 1 4 THR HB 1 20 PRO HB2 3.650 . 5.500 3.455 3.432 3.502 . 0 0 "[ . 1 . 2]" 1
100 1 4 THR HB 1 21 VAL MG1 4.165 . 6.530 3.734 3.696 3.762 . 0 0 "[ . 1 . 2]" 1
101 1 4 THR HB 1 21 VAL MG2 4.165 . 6.530 5.489 5.465 5.530 . 0 0 "[ . 1 . 2]" 1
102 1 4 THR HB 1 22 CYS H 3.450 . 5.100 5.017 4.932 5.091 . 0 0 "[ . 1 . 2]" 1
103 1 4 THR MG 1 5 CYS H 3.325 . 4.850 3.708 3.667 3.745 . 0 0 "[ . 1 . 2]" 1
104 1 4 THR MG 1 6 VAL H 4.165 . 6.530 4.275 4.227 4.297 . 0 0 "[ . 1 . 2]" 1
105 1 4 THR MG 1 19 TRP HD1 4.665 . 7.530 7.379 7.333 7.423 . 0 0 "[ . 1 . 2]" 1
106 1 4 THR MG 1 19 TRP HE3 4.665 . 7.530 7.410 7.389 7.434 . 0 0 "[ . 1 . 2]" 1
107 1 4 THR MG 1 19 TRP HH2 4.665 . 7.530 7.481 7.450 7.501 . 0 0 "[ . 1 . 2]" 1
108 1 4 THR MG 1 19 TRP HZ2 4.665 . 7.530 7.187 7.167 7.204 . 0 0 "[ . 1 . 2]" 1
109 1 4 THR MG 1 19 TRP HZ3 4.665 . 7.530 7.596 7.588 7.601 0.071 11 0 "[ . 1 . 2]" 1
110 1 4 THR MG 1 20 PRO HA 4.165 . 6.530 4.875 4.838 4.914 . 0 0 "[ . 1 . 2]" 1
111 1 4 THR MG 1 21 VAL H 4.165 . 6.530 4.730 4.638 4.840 . 0 0 "[ . 1 . 2]" 1
112 1 4 THR MG 1 21 VAL HA 3.435 . 5.070 2.890 2.783 3.007 . 0 0 "[ . 1 . 2]" 1
113 1 4 THR MG 1 22 CYS H 3.745 . 5.690 3.962 3.850 4.081 . 0 0 "[ . 1 . 2]" 1
114 1 5 CYS H 1 6 VAL H 2.675 . 3.550 2.861 2.817 2.878 . 0 0 "[ . 1 . 2]" 1
115 1 5 CYS H 1 6 VAL HA 3.355 . 4.910 4.300 4.284 4.317 . 0 0 "[ . 1 . 2]" 1
116 1 5 CYS H 1 6 VAL HB 3.650 . 5.500 5.511 5.487 5.521 0.021 6 0 "[ . 1 . 2]" 1
117 1 5 CYS H 1 6 VAL MG1 4.165 . 6.530 5.506 5.486 5.520 . 0 0 "[ . 1 . 2]" 1
118 1 5 CYS H 1 6 VAL QG 3.945 . 6.090 3.356 3.276 3.493 . 0 0 "[ . 1 . 2]" 1
119 1 5 CYS H 1 6 VAL MG2 4.165 . 6.530 3.386 3.301 3.532 . 0 0 "[ . 1 . 2]" 1
120 1 5 CYS H 1 19 TRP HA 3.000 . 4.200 3.905 3.876 3.931 . 0 0 "[ . 1 . 2]" 1
121 1 5 CYS H 1 20 PRO HA 2.955 . 4.110 3.643 3.587 3.688 . 0 0 "[ . 1 . 2]" 1
122 1 5 CYS H 1 20 PRO HB2 3.650 . 5.500 4.341 4.283 4.387 . 0 0 "[ . 1 . 2]" 1
123 1 5 CYS H 1 20 PRO HB3 3.650 . 5.500 5.347 5.285 5.398 . 0 0 "[ . 1 . 2]" 1
124 1 5 CYS H 1 21 VAL HA 2.470 . 3.140 2.433 2.393 2.466 . 0 0 "[ . 1 . 2]" 1
125 1 5 CYS H 1 22 CYS H 2.905 . 4.010 3.459 3.407 3.485 . 0 0 "[ . 1 . 2]" 1
126 1 5 CYS HA 1 6 VAL H 2.335 . 2.870 2.610 2.592 2.640 . 0 0 "[ . 1 . 2]" 1
127 1 5 CYS HA 1 7 GLY H 2.935 . 4.070 3.155 3.135 3.189 . 0 0 "[ . 1 . 2]" 1
128 1 5 CYS HA 1 8 GLY H 2.905 . 4.010 3.759 3.722 3.782 . 0 0 "[ . 1 . 2]" 1
129 1 5 CYS HA 1 9 THR H 2.845 . 3.890 2.716 2.631 2.785 . 0 0 "[ . 1 . 2]" 1
130 1 5 CYS HB2 1 6 VAL H 3.045 . 4.690 4.413 4.403 4.425 . 0 0 "[ . 1 . 2]" 1
131 1 5 CYS HB2 1 8 GLY H 2.675 . 4.150 3.328 3.315 3.353 . 0 0 "[ . 1 . 2]" 1
132 1 5 CYS HB2 1 9 THR H 2.675 . 3.550 2.122 2.090 2.250 . 0 0 "[ . 1 . 2]" 1
133 1 5 CYS HB2 1 19 TRP HD1 4.150 . 6.500 5.080 4.995 5.125 . 0 0 "[ . 1 . 2]" 1
134 1 5 CYS HB3 1 6 VAL H 3.170 . 4.540 4.567 4.563 4.572 0.032 20 0 "[ . 1 . 2]" 1
135 1 5 CYS HB3 1 8 GLY H 2.970 . 4.740 4.868 4.855 4.879 0.139 2 0 "[ . 1 . 2]" 1
136 1 5 CYS HB3 1 9 THR H 2.765 . 3.730 3.497 3.471 3.647 . 0 0 "[ . 1 . 2]" 1
137 1 5 CYS HB3 1 10 CYS H 3.650 . 5.500 4.846 4.760 5.042 . 0 0 "[ . 1 . 2]" 1
138 1 6 VAL H 1 7 GLY QA 3.795 . 5.790 4.579 4.561 4.607 . 0 0 "[ . 1 . 2]" 1
139 1 6 VAL H 1 8 GLY H 3.325 . 4.850 4.081 4.035 4.110 . 0 0 "[ . 1 . 2]" 1
140 1 6 VAL H 1 9 THR H 3.185 . 4.570 4.639 4.596 4.667 0.097 2 0 "[ . 1 . 2]" 1
141 1 6 VAL H 1 19 TRP HE1 4.150 . 6.500 4.932 4.905 4.954 . 0 0 "[ . 1 . 2]" 1
142 1 6 VAL H 1 20 PRO HB2 3.650 . 5.500 4.354 4.297 4.372 . 0 0 "[ . 1 . 2]" 1
143 1 6 VAL H 1 20 PRO HB3 3.650 . 5.500 5.192 5.154 5.224 . 0 0 "[ . 1 . 2]" 1
144 1 6 VAL H 1 21 VAL MG1 4.165 . 6.530 5.574 5.525 5.615 . 0 0 "[ . 1 . 2]" 1
145 1 6 VAL H 1 21 VAL MG2 4.165 . 6.530 6.639 6.625 6.650 0.120 9 0 "[ . 1 . 2]" 1
146 1 6 VAL HA 1 19 TRP HD1 3.625 . 5.450 2.922 2.892 2.951 . 0 0 "[ . 1 . 2]" 1
147 1 6 VAL HA 1 19 TRP HE1 3.065 . 4.330 2.233 2.206 2.259 . 0 0 "[ . 1 . 2]" 1
148 1 6 VAL HA 1 19 TRP HE3 4.150 . 6.500 5.745 5.734 5.757 . 0 0 "[ . 1 . 2]" 1
149 1 6 VAL HA 1 19 TRP HH2 4.150 . 6.500 5.813 5.776 5.833 . 0 0 "[ . 1 . 2]" 1
150 1 6 VAL HA 1 19 TRP HZ2 3.715 . 5.630 4.009 3.967 4.038 . 0 0 "[ . 1 . 2]" 1
151 1 6 VAL HA 1 20 PRO HA 2.875 . 3.950 2.877 2.859 2.919 . 0 0 "[ . 1 . 2]" 1
152 1 6 VAL HA 1 20 PRO HB2 2.860 . 3.920 3.686 3.654 3.739 . 0 0 "[ . 1 . 2]" 1
153 1 6 VAL HA 1 20 PRO HB3 3.370 . 4.940 3.478 3.455 3.507 . 0 0 "[ . 1 . 2]" 1
154 1 6 VAL HB 1 7 GLY H 2.860 . 3.920 2.818 2.800 2.831 . 0 0 "[ . 1 . 2]" 1
155 1 6 VAL HB 1 8 GLY H 3.635 . 5.470 4.859 4.820 4.881 . 0 0 "[ . 1 . 2]" 1
156 1 6 VAL HB 1 19 TRP HZ2 4.150 . 6.700 5.291 5.268 5.308 . 0 0 "[ . 1 . 2]" 1
157 1 6 VAL QG 1 7 GLY QA 4.285 . 6.770 3.625 3.612 3.636 . 0 0 "[ . 1 . 2]" 1
158 1 6 VAL QG 1 19 TRP HE1 4.390 . 6.980 2.316 2.292 2.361 . 0 0 "[ . 1 . 2]" 1
159 1 6 VAL QG 1 19 TRP HH2 4.320 . 6.840 3.912 3.883 3.943 . 0 0 "[ . 1 . 2]" 1
160 1 6 VAL QG 1 19 TRP HZ2 3.815 . 5.830 2.260 2.238 2.276 . 0 0 "[ . 1 . 2]" 1
161 1 6 VAL QG 1 20 PRO HA 3.950 . 6.100 3.251 3.138 3.320 . 0 0 "[ . 1 . 2]" 1
162 1 6 VAL MG1 1 7 GLY H 4.165 . 6.530 3.838 3.828 3.851 . 0 0 "[ . 1 . 2]" 1
163 1 6 VAL MG1 1 7 GLY HA2 5.040 . 8.280 3.944 3.931 3.961 . 0 0 "[ . 1 . 2]" 1
164 1 6 VAL MG1 1 7 GLY HA3 5.040 . 8.280 4.665 4.634 4.706 . 0 0 "[ . 1 . 2]" 1
165 1 6 VAL MG1 1 8 GLY H 4.165 . 6.530 4.705 4.685 4.740 . 0 0 "[ . 1 . 2]" 1
166 1 6 VAL MG1 1 19 TRP HD1 4.665 . 7.530 4.215 4.190 4.264 . 0 0 "[ . 1 . 2]" 1
167 1 6 VAL MG1 1 19 TRP HE1 4.600 . 7.400 2.330 2.306 2.376 . 0 0 "[ . 1 . 2]" 1
168 1 6 VAL MG1 1 19 TRP HE3 4.665 . 7.530 5.619 5.596 5.638 . 0 0 "[ . 1 . 2]" 1
169 1 6 VAL MG1 1 19 TRP HH2 4.495 . 7.190 4.051 4.017 4.074 . 0 0 "[ . 1 . 2]" 1
170 1 6 VAL MG1 1 19 TRP HZ2 4.135 . 6.470 2.271 2.248 2.286 . 0 0 "[ . 1 . 2]" 1
171 1 6 VAL MG1 1 19 TRP HZ3 4.665 . 7.530 5.411 5.377 5.431 . 0 0 "[ . 1 . 2]" 1
172 1 6 VAL MG1 1 20 PRO HA 4.165 . 6.530 4.070 4.057 4.086 . 0 0 "[ . 1 . 2]" 1
173 1 6 VAL MG1 1 20 PRO HB3 4.165 . 6.530 3.250 3.223 3.270 . 0 0 "[ . 1 . 2]" 1
174 1 6 VAL MG1 1 21 VAL H 4.165 . 6.530 6.603 6.594 6.613 0.083 2 0 "[ . 1 . 2]" 1
175 1 6 VAL MG2 1 7 GLY H 4.165 . 6.530 3.686 3.663 3.712 . 0 0 "[ . 1 . 2]" 1
176 1 6 VAL MG2 1 7 GLY HA2 5.040 . 8.280 5.426 5.415 5.432 . 0 0 "[ . 1 . 2]" 1
177 1 6 VAL MG2 1 7 GLY HA3 5.040 . 8.280 5.427 5.414 5.438 . 0 0 "[ . 1 . 2]" 1
178 1 6 VAL MG2 1 8 GLY H 4.165 . 6.530 4.986 4.939 5.012 . 0 0 "[ . 1 . 2]" 1
179 1 6 VAL MG2 1 19 TRP HD1 4.665 . 7.530 4.915 4.853 4.950 . 0 0 "[ . 1 . 2]" 1
180 1 6 VAL MG2 1 19 TRP HE1 4.600 . 7.400 4.022 3.986 4.064 . 0 0 "[ . 1 . 2]" 1
181 1 6 VAL MG2 1 19 TRP HE3 4.665 . 7.530 5.992 5.904 6.055 . 0 0 "[ . 1 . 2]" 1
182 1 6 VAL MG2 1 19 TRP HH2 4.495 . 7.190 5.161 5.112 5.262 . 0 0 "[ . 1 . 2]" 1
183 1 6 VAL MG2 1 19 TRP HZ2 4.135 . 6.470 4.123 4.086 4.206 . 0 0 "[ . 1 . 2]" 1
184 1 6 VAL MG2 1 19 TRP HZ3 4.665 . 7.530 6.013 5.943 6.111 . 0 0 "[ . 1 . 2]" 1
185 1 6 VAL MG2 1 20 PRO HA 4.165 . 6.530 3.420 3.263 3.515 . 0 0 "[ . 1 . 2]" 1
186 1 6 VAL MG2 1 20 PRO HB3 4.165 . 6.530 3.066 2.922 3.215 . 0 0 "[ . 1 . 2]" 1
187 1 6 VAL MG2 1 21 VAL H 4.165 . 6.530 5.200 5.124 5.249 . 0 0 "[ . 1 . 2]" 1
188 1 7 GLY H 1 8 GLY H 2.875 . 3.950 2.654 2.631 2.671 . 0 0 "[ . 1 . 2]" 1
189 1 7 GLY H 1 9 THR H 3.650 . 5.500 3.452 3.430 3.477 . 0 0 "[ . 1 . 2]" 1
190 1 7 GLY H 1 19 TRP HE1 4.150 . 6.500 4.765 4.723 4.786 . 0 0 "[ . 1 . 2]" 1
191 1 7 GLY QA 1 19 TRP HE1 4.590 . 7.380 4.298 4.262 4.364 . 0 0 "[ . 1 . 2]" 1
192 1 7 GLY HA2 1 8 GLY H 2.690 . 3.580 3.062 3.044 3.101 . 0 0 "[ . 1 . 2]" 1
193 1 7 GLY HA2 1 9 THR H 3.325 . 4.850 4.851 4.806 4.872 0.022 3 0 "[ . 1 . 2]" 1
194 1 7 GLY HA3 1 8 GLY H 2.690 . 3.580 3.454 3.432 3.466 . 0 0 "[ . 1 . 2]" 1
195 1 7 GLY HA3 1 9 THR H 3.325 . 4.850 4.186 4.089 4.233 . 0 0 "[ . 1 . 2]" 1
196 1 8 GLY H 1 9 THR H 2.470 . 3.140 2.725 2.675 2.737 . 0 0 "[ . 1 . 2]" 1
197 1 8 GLY H 1 19 TRP HD1 3.870 . 5.940 3.223 3.151 3.308 . 0 0 "[ . 1 . 2]" 1
198 1 8 GLY H 1 19 TRP HE1 4.150 . 6.500 4.282 4.198 4.362 . 0 0 "[ . 1 . 2]" 1
199 1 8 GLY QA 1 17 CYS HB2 3.730 . 5.660 3.642 3.552 3.743 . 0 0 "[ . 1 . 2]" 1
200 1 8 GLY QA 1 17 CYS HB3 4.025 . 6.250 3.986 3.922 4.085 . 0 0 "[ . 1 . 2]" 1
201 1 8 GLY QA 1 19 TRP HD1 3.505 . 5.210 3.756 3.638 3.884 . 0 0 "[ . 1 . 2]" 1
202 1 9 THR H 1 10 CYS H 3.155 . 4.510 4.325 4.310 4.365 . 0 0 "[ . 1 . 2]" 1
203 1 9 THR HA 1 10 CYS H 2.300 . 2.800 2.226 2.214 2.296 . 0 0 "[ . 1 . 2]" 1
204 1 9 THR HB 1 10 CYS H 2.425 . 3.050 3.079 3.060 3.215 0.165 2 0 "[ . 1 . 2]" 1
205 1 9 THR HB 1 11 ASN H 3.650 . 5.500 5.188 5.009 5.266 . 0 0 "[ . 1 . 2]" 1
206 1 9 THR MG 1 10 CYS H 3.265 . 4.730 3.066 2.334 3.210 . 0 0 "[ . 1 . 2]" 1
207 1 9 THR MG 1 11 ASN H 4.165 . 6.530 5.894 4.984 6.066 . 0 0 "[ . 1 . 2]" 1
208 1 9 THR MG 1 11 ASN HD21 4.165 . 6.530 5.720 4.580 6.565 0.035 20 0 "[ . 1 . 2]" 1
209 1 9 THR MG 1 11 ASN HD22 4.165 . 6.530 5.378 4.566 6.587 0.057 2 0 "[ . 1 . 2]" 1
210 1 10 CYS H 1 11 ASN H 3.125 . 4.450 4.262 4.135 4.311 . 0 0 "[ . 1 . 2]" 1
211 1 10 CYS H 1 17 CYS HB2 3.385 . 4.970 4.766 4.606 4.974 0.004 20 0 "[ . 1 . 2]" 1
212 1 10 CYS HA 1 11 ASN H 2.395 . 2.990 2.156 2.116 2.196 . 0 0 "[ . 1 . 2]" 1
213 1 10 CYS HB2 1 11 ASN H 2.915 . 4.030 4.086 4.059 4.133 0.103 3 0 "[ . 1 . 2]" 1
214 1 10 CYS HB2 1 12 THR H 3.650 . 5.500 4.447 4.308 4.738 . 0 0 "[ . 1 . 2]" 1
215 1 10 CYS HB3 1 11 ASN H 2.695 . 3.590 3.135 3.098 3.240 . 0 0 "[ . 1 . 2]" 1
216 1 10 CYS HB3 1 12 THR H 3.465 . 5.130 3.168 3.075 3.358 . 0 0 "[ . 1 . 2]" 1
217 1 10 CYS HB3 1 15 CYS HB2 2.720 . 3.640 2.695 2.565 2.789 . 0 0 "[ . 1 . 2]" 1
218 1 11 ASN H 1 12 THR H 2.270 . 2.740 2.249 2.178 2.323 . 0 0 "[ . 1 . 2]" 1
219 1 11 ASN H 1 12 THR HA 3.590 . 5.380 4.902 4.832 4.974 . 0 0 "[ . 1 . 2]" 1
220 1 11 ASN H 1 12 THR HB 3.650 . 5.500 4.861 4.795 4.914 . 0 0 "[ . 1 . 2]" 1
221 1 11 ASN H 1 12 THR MG 4.165 . 6.530 5.533 5.441 5.627 . 0 0 "[ . 1 . 2]" 1
222 1 11 ASN QB 1 12 THR HA 3.640 . 5.480 3.909 3.881 3.974 . 0 0 "[ . 1 . 2]" 1
223 1 11 ASN QB 1 12 THR MG 4.600 . 7.400 4.940 4.837 5.069 . 0 0 "[ . 1 . 2]" 1
224 1 12 THR H 1 13 PRO HD3 3.650 . 5.500 4.327 4.297 4.388 . 0 0 "[ . 1 . 2]" 1
225 1 12 THR HA 1 13 PRO HB3 3.650 . 5.500 5.422 5.410 5.432 . 0 0 "[ . 1 . 2]" 1
226 1 12 THR HA 1 13 PRO HD2 2.335 . 2.870 2.560 2.540 2.579 . 0 0 "[ . 1 . 2]" 1
227 1 12 THR HA 1 13 PRO HD3 2.225 . 2.650 1.882 1.865 1.901 . 0 0 "[ . 1 . 2]" 1
228 1 12 THR HA 1 13 PRO HG2 3.650 . 5.500 4.382 4.372 4.390 . 0 0 "[ . 1 . 2]" 1
229 1 12 THR HA 1 13 PRO HG3 3.570 . 5.340 4.076 4.058 4.098 . 0 0 "[ . 1 . 2]" 1
230 1 12 THR HB 1 14 GLY H 3.435 . 5.070 5.232 5.194 5.273 0.203 15 0 "[ . 1 . 2]" 1
231 1 12 THR MG 1 13 PRO HA 3.435 . 5.070 4.577 4.460 4.692 . 0 0 "[ . 1 . 2]" 1
232 1 12 THR MG 1 13 PRO HB3 4.165 . 6.530 5.311 5.206 5.413 . 0 0 "[ . 1 . 2]" 1
233 1 12 THR MG 1 13 PRO HD2 2.815 . 3.830 2.297 2.088 2.558 . 0 0 "[ . 1 . 2]" 1
234 1 12 THR MG 1 13 PRO HD3 3.205 . 4.610 3.091 2.929 3.273 . 0 0 "[ . 1 . 2]" 1
235 1 12 THR MG 1 13 PRO HG2 3.715 . 5.630 4.396 4.225 4.552 . 0 0 "[ . 1 . 2]" 1
236 1 12 THR MG 1 13 PRO HG3 3.635 . 5.470 4.756 4.618 4.880 . 0 0 "[ . 1 . 2]" 1
237 1 12 THR MG 1 14 GLY H 4.165 . 6.530 5.031 4.891 5.190 . 0 0 "[ . 1 . 2]" 1
238 1 12 THR MG 1 15 CYS H 4.165 . 6.530 4.084 3.788 4.388 . 0 0 "[ . 1 . 2]" 1
239 1 12 THR MG 1 15 CYS HB3 4.165 . 6.530 4.409 4.335 4.538 . 0 0 "[ . 1 . 2]" 1
240 1 13 PRO HA 1 14 GLY H 2.825 . 3.850 2.118 2.099 2.129 . 0 0 "[ . 1 . 2]" 1
241 1 13 PRO HA 1 15 CYS H 2.640 . 3.480 3.482 3.440 3.514 0.034 20 0 "[ . 1 . 2]" 1
242 1 13 PRO HB2 1 14 GLY H 3.000 . 4.200 4.029 3.977 4.063 . 0 0 "[ . 1 . 2]" 1
243 1 13 PRO HB2 1 15 CYS H 3.495 . 5.190 5.220 5.176 5.275 0.085 15 0 "[ . 1 . 2]" 1
244 1 13 PRO HB3 1 14 GLY H 2.845 . 3.890 3.814 3.745 3.847 . 0 0 "[ . 1 . 2]" 1
245 1 13 PRO HB3 1 15 CYS H 3.570 . 5.340 5.452 5.432 5.463 0.123 20 0 "[ . 1 . 2]" 1
246 1 13 PRO HD2 1 14 GLY H 3.650 . 5.500 5.297 5.278 5.320 . 0 0 "[ . 1 . 2]" 1
247 1 13 PRO HG3 1 14 GLY H 3.650 . 5.500 5.176 5.149 5.201 . 0 0 "[ . 1 . 2]" 1
248 1 14 GLY H 1 15 CYS H 2.660 . 3.520 2.211 2.163 2.273 . 0 0 "[ . 1 . 2]" 1
249 1 14 GLY QA 1 15 CYS H 2.485 . 3.170 2.901 2.891 2.911 . 0 0 "[ . 1 . 2]" 1
250 1 14 GLY HA2 1 15 CYS H 2.580 . 3.360 3.277 3.159 3.346 . 0 0 "[ . 1 . 2]" 1
251 1 14 GLY HA3 1 15 CYS H 2.580 . 3.360 3.244 3.163 3.355 . 0 0 "[ . 1 . 2]" 1
252 1 15 CYS H 1 16 THR MG 4.165 . 6.530 5.075 4.911 5.194 . 0 0 "[ . 1 . 2]" 1
253 1 15 CYS H 1 24 ARG HA 3.465 . 5.130 5.091 4.845 5.189 0.059 12 0 "[ . 1 . 2]" 1
254 1 15 CYS H 1 24 ARG QB 4.090 . 6.380 5.394 4.686 6.435 0.055 9 0 "[ . 1 . 2]" 1
255 1 15 CYS HA 1 16 THR MG 4.165 . 6.530 4.141 3.994 4.232 . 0 0 "[ . 1 . 2]" 1
256 1 15 CYS HA 1 22 CYS HB3 3.650 . 5.500 4.257 4.204 4.310 . 0 0 "[ . 1 . 2]" 1
257 1 15 CYS HA 1 24 ARG H 3.650 . 5.500 4.685 4.538 4.796 . 0 0 "[ . 1 . 2]" 1
258 1 15 CYS HA 1 24 ARG HA 2.660 . 3.520 2.530 2.318 2.637 . 0 0 "[ . 1 . 2]" 1
259 1 15 CYS HA 1 24 ARG HB2 3.650 . 5.500 3.668 2.892 4.791 . 0 0 "[ . 1 . 2]" 1
260 1 15 CYS HA 1 24 ARG HB3 3.650 . 5.500 4.926 4.482 5.424 . 0 0 "[ . 1 . 2]" 1
261 1 15 CYS HA 1 24 ARG QG 4.090 . 6.380 3.465 2.720 4.875 . 0 0 "[ . 1 . 2]" 1
262 1 15 CYS HB2 1 22 CYS HB3 2.720 . 3.640 3.072 2.960 3.135 . 0 0 "[ . 1 . 2]" 1
263 1 15 CYS HB3 1 16 THR H 3.650 . 5.500 3.384 3.344 3.434 . 0 0 "[ . 1 . 2]" 1
264 1 15 CYS HB3 1 22 CYS HB2 2.520 . 3.240 3.289 3.260 3.321 0.081 7 0 "[ . 1 . 2]" 1
265 1 16 THR H 1 23 THR H 3.400 . 5.000 3.463 3.319 3.546 . 0 0 "[ . 1 . 2]" 1
266 1 16 THR HA 1 17 CYS H 2.440 . 3.080 2.262 2.248 2.291 . 0 0 "[ . 1 . 2]" 1
267 1 16 THR HB 1 17 CYS H 2.705 . 3.610 2.979 2.878 3.061 . 0 0 "[ . 1 . 2]" 1
268 1 16 THR MG 1 17 CYS H 3.900 . 6.000 3.561 3.489 3.639 . 0 0 "[ . 1 . 2]" 1
269 1 16 THR MG 1 18 SER H 4.165 . 6.530 6.571 6.554 6.596 0.066 15 0 "[ . 1 . 2]" 1
270 1 16 THR MG 1 26 GLY H 4.165 . 6.530 4.895 4.344 5.371 . 0 0 "[ . 1 . 2]" 1
271 1 17 CYS HA 1 18 SER H 2.240 . 2.680 2.090 2.083 2.097 . 0 0 "[ . 1 . 2]" 1
272 1 17 CYS HA 1 22 CYS HA 2.705 . 3.610 2.580 2.529 2.623 . 0 0 "[ . 1 . 2]" 1
273 1 17 CYS HA 1 23 THR H 3.650 . 5.500 3.556 3.510 3.608 . 0 0 "[ . 1 . 2]" 1
274 1 17 CYS HB2 1 18 SER H 2.920 . 4.040 4.043 4.030 4.049 0.009 11 0 "[ . 1 . 2]" 1
275 1 17 CYS HB3 1 18 SER H 3.155 . 4.510 4.047 4.036 4.055 . 0 0 "[ . 1 . 2]" 1
276 1 18 SER H 1 19 TRP H 3.170 . 4.540 2.945 2.911 2.968 . 0 0 "[ . 1 . 2]" 1
277 1 18 SER H 1 21 VAL H 3.170 . 4.540 3.822 3.746 3.867 . 0 0 "[ . 1 . 2]" 1
278 1 18 SER H 1 22 CYS HA 2.625 . 3.450 2.920 2.883 2.953 . 0 0 "[ . 1 . 2]" 1
279 1 18 SER H 1 23 THR H 3.650 . 5.500 3.747 3.667 3.877 . 0 0 "[ . 1 . 2]" 1
280 1 18 SER H 1 23 THR MG 3.825 . 5.850 4.172 4.032 4.303 . 0 0 "[ . 1 . 2]" 1
281 1 18 SER HA 1 19 TRP H 2.195 . 2.590 2.375 2.365 2.386 . 0 0 "[ . 1 . 2]" 1
282 1 18 SER QB 1 21 VAL H 3.780 . 5.760 3.830 3.801 3.851 . 0 0 "[ . 1 . 2]" 1
283 1 18 SER QB 1 21 VAL MG1 4.600 . 7.400 5.378 5.345 5.403 . 0 0 "[ . 1 . 2]" 1
284 1 18 SER QB 1 21 VAL QG 4.145 . 6.490 3.081 3.040 3.114 . 0 0 "[ . 1 . 2]" 1
285 1 18 SER QB 1 21 VAL MG2 4.600 . 7.400 3.100 3.058 3.134 . 0 0 "[ . 1 . 2]" 1
286 1 18 SER QB 1 23 THR MG 3.780 . 5.760 2.050 1.895 2.158 . 0 0 "[ . 1 . 2]" 1
287 1 19 TRP H 1 20 PRO HA 2.905 . 4.510 4.295 4.291 4.301 . 0 0 "[ . 1 . 2]" 1
288 1 19 TRP HA 1 20 PRO HA 2.115 . 2.430 1.728 1.725 1.734 0.075 4 0 "[ . 1 . 2]" 1
289 1 19 TRP HA 1 20 PRO HB2 3.650 . 5.500 4.290 4.285 4.293 . 0 0 "[ . 1 . 2]" 1
290 1 19 TRP HA 1 20 PRO HB3 3.650 . 5.500 3.885 3.880 3.893 . 0 0 "[ . 1 . 2]" 1
291 1 19 TRP HA 1 20 PRO HG2 3.650 . 5.500 5.131 5.117 5.138 . 0 0 "[ . 1 . 2]" 1
292 1 19 TRP HA 1 21 VAL H 2.705 . 3.610 2.769 2.720 2.798 . 0 0 "[ . 1 . 2]" 1
293 1 19 TRP HA 1 21 VAL MG1 4.165 . 6.530 5.184 5.166 5.202 . 0 0 "[ . 1 . 2]" 1
294 1 19 TRP HA 1 21 VAL MG2 4.165 . 6.530 4.280 4.253 4.306 . 0 0 "[ . 1 . 2]" 1
295 1 19 TRP QB 1 20 PRO HA 3.095 . 4.390 3.393 3.385 3.400 . 0 0 "[ . 1 . 2]" 1
296 1 19 TRP HD1 1 20 PRO HA 3.545 . 5.290 3.483 3.461 3.507 . 0 0 "[ . 1 . 2]" 1
297 1 19 TRP HD1 1 20 PRO HB2 4.150 . 6.500 5.655 5.627 5.680 . 0 0 "[ . 1 . 2]" 1
298 1 19 TRP HD1 1 20 PRO HB3 4.150 . 6.500 4.796 4.768 4.814 . 0 0 "[ . 1 . 2]" 1
299 1 19 TRP HE1 1 20 PRO HA 4.150 . 6.500 4.058 4.034 4.081 . 0 0 "[ . 1 . 2]" 1
300 1 19 TRP HE1 1 20 PRO HB2 4.150 . 6.500 5.069 5.035 5.099 . 0 0 "[ . 1 . 2]" 1
301 1 19 TRP HE1 1 20 PRO HB3 4.150 . 6.500 4.084 4.051 4.107 . 0 0 "[ . 1 . 2]" 1
302 1 19 TRP HE3 1 20 PRO HA 4.150 . 6.500 3.874 3.863 3.894 . 0 0 "[ . 1 . 2]" 1
303 1 19 TRP HE3 1 20 PRO HB2 4.150 . 6.500 5.001 4.985 5.018 . 0 0 "[ . 1 . 2]" 1
304 1 19 TRP HE3 1 20 PRO HB3 4.150 . 6.500 3.476 3.459 3.492 . 0 0 "[ . 1 . 2]" 1
305 1 19 TRP HE3 1 20 PRO HD2 3.640 . 5.480 4.246 4.231 4.265 . 0 0 "[ . 1 . 2]" 1
306 1 19 TRP HE3 1 20 PRO HD3 3.175 . 4.550 2.755 2.740 2.772 . 0 0 "[ . 1 . 2]" 1
307 1 19 TRP HE3 1 20 PRO HG2 4.150 . 6.500 4.971 4.952 4.985 . 0 0 "[ . 1 . 2]" 1
308 1 19 TRP HE3 1 20 PRO HG3 4.150 . 6.500 3.803 3.775 3.833 . 0 0 "[ . 1 . 2]" 1
309 1 19 TRP HE3 1 21 VAL MG1 4.665 . 7.530 6.496 6.483 6.508 . 0 0 "[ . 1 . 2]" 1
310 1 19 TRP HE3 1 21 VAL MG2 4.665 . 7.530 5.440 5.426 5.458 . 0 0 "[ . 1 . 2]" 1
311 1 19 TRP HH2 1 20 PRO HA 4.150 . 6.500 5.654 5.639 5.670 . 0 0 "[ . 1 . 2]" 1
312 1 19 TRP HH2 1 20 PRO HB2 4.150 . 6.500 5.044 5.027 5.058 . 0 0 "[ . 1 . 2]" 1
313 1 19 TRP HH2 1 20 PRO HB3 4.150 . 6.500 3.623 3.609 3.636 . 0 0 "[ . 1 . 2]" 1
314 1 19 TRP HH2 1 20 PRO HD2 4.150 . 6.500 6.517 6.512 6.521 0.021 6 0 "[ . 1 . 2]" 1
315 1 19 TRP HH2 1 20 PRO HD3 4.150 . 6.500 5.190 5.172 5.205 . 0 0 "[ . 1 . 2]" 1
316 1 19 TRP HH2 1 20 PRO HG2 4.150 . 6.500 5.591 5.573 5.623 . 0 0 "[ . 1 . 2]" 1
317 1 19 TRP HH2 1 20 PRO HG3 4.150 . 6.500 3.982 3.963 4.010 . 0 0 "[ . 1 . 2]" 1
318 1 19 TRP HH2 1 21 VAL MG1 4.665 . 7.530 7.595 7.590 7.601 0.071 18 0 "[ . 1 . 2]" 1
319 1 19 TRP HH2 1 21 VAL QG 4.530 . 7.260 6.793 6.790 6.798 . 0 0 "[ . 1 . 2]" 1
320 1 19 TRP HH2 1 21 VAL MG2 4.665 . 7.530 7.656 7.651 7.661 0.131 18 0 "[ . 1 . 2]" 1
321 1 19 TRP HZ2 1 20 PRO HA 4.150 . 6.500 4.990 4.968 5.000 . 0 0 "[ . 1 . 2]" 1
322 1 19 TRP HZ2 1 20 PRO HB2 4.150 . 6.500 4.793 4.764 4.809 . 0 0 "[ . 1 . 2]" 1
323 1 19 TRP HZ2 1 20 PRO HB3 4.150 . 6.500 3.530 3.513 3.544 . 0 0 "[ . 1 . 2]" 1
324 1 19 TRP HZ2 1 20 PRO HD3 4.150 . 6.500 6.286 6.270 6.308 . 0 0 "[ . 1 . 2]" 1
325 1 19 TRP HZ2 1 20 PRO HG2 4.150 . 6.500 6.260 6.232 6.288 . 0 0 "[ . 1 . 2]" 1
326 1 19 TRP HZ2 1 20 PRO HG3 4.150 . 6.500 5.088 5.057 5.115 . 0 0 "[ . 1 . 2]" 1
327 1 19 TRP HZ3 1 20 PRO HA 4.150 . 6.500 5.218 5.205 5.239 . 0 0 "[ . 1 . 2]" 1
328 1 19 TRP HZ3 1 20 PRO HB2 4.150 . 6.500 5.151 5.129 5.173 . 0 0 "[ . 1 . 2]" 1
329 1 19 TRP HZ3 1 20 PRO HB3 4.150 . 6.500 3.607 3.589 3.631 . 0 0 "[ . 1 . 2]" 1
330 1 19 TRP HZ3 1 20 PRO HD2 3.530 . 5.260 5.039 5.027 5.054 . 0 0 "[ . 1 . 2]" 1
331 1 19 TRP HZ3 1 20 PRO HD3 3.760 . 5.720 3.380 3.360 3.396 . 0 0 "[ . 1 . 2]" 1
332 1 19 TRP HZ3 1 20 PRO HG2 4.150 . 6.500 4.929 4.899 4.954 . 0 0 "[ . 1 . 2]" 1
333 1 19 TRP HZ3 1 20 PRO HG3 4.150 . 6.500 3.217 3.182 3.250 . 0 0 "[ . 1 . 2]" 1
334 1 19 TRP HZ3 1 21 VAL MG1 4.665 . 7.530 6.983 6.970 6.995 . 0 0 "[ . 1 . 2]" 1
335 1 19 TRP HZ3 1 21 VAL MG2 4.665 . 7.530 6.456 6.445 6.469 . 0 0 "[ . 1 . 2]" 1
336 1 20 PRO HA 1 21 VAL H 2.550 . 3.300 3.128 3.102 3.143 . 0 0 "[ . 1 . 2]" 1
337 1 20 PRO HA 1 21 VAL MG1 4.165 . 6.530 4.607 4.587 4.622 . 0 0 "[ . 1 . 2]" 1
338 1 20 PRO HA 1 21 VAL MG2 4.165 . 6.530 4.353 4.332 4.373 . 0 0 "[ . 1 . 2]" 1
339 1 20 PRO HB2 1 21 VAL H 3.090 . 4.380 4.252 4.241 4.274 . 0 0 "[ . 1 . 2]" 1
340 1 20 PRO HB3 1 21 VAL H 3.245 . 4.690 4.618 4.609 4.634 . 0 0 "[ . 1 . 2]" 1
341 1 20 PRO HB3 1 21 VAL MG1 4.165 . 6.530 4.850 4.835 4.864 . 0 0 "[ . 1 . 2]" 1
342 1 20 PRO HB3 1 21 VAL MG2 4.165 . 6.530 5.023 5.017 5.030 . 0 0 "[ . 1 . 2]" 1
343 1 20 PRO HD2 1 21 VAL H 2.955 . 4.110 2.815 2.780 2.886 . 0 0 "[ . 1 . 2]" 1
344 1 20 PRO HD2 1 21 VAL MG1 3.545 . 5.290 3.147 3.123 3.175 . 0 0 "[ . 1 . 2]" 1
345 1 20 PRO HD2 1 21 VAL QG 3.240 . 4.680 1.997 1.985 2.009 . 0 0 "[ . 1 . 2]" 1
346 1 20 PRO HD2 1 21 VAL MG2 3.545 . 5.290 2.020 2.007 2.034 . 0 0 "[ . 1 . 2]" 1
347 1 20 PRO HD3 1 21 VAL H 3.060 . 4.320 3.964 3.939 4.015 . 0 0 "[ . 1 . 2]" 1
348 1 20 PRO HD3 1 21 VAL QG 4.415 . 7.030 3.455 3.446 3.465 . 0 0 "[ . 1 . 2]" 1
349 1 20 PRO HG2 1 21 VAL H 3.590 . 5.380 4.018 3.973 4.091 . 0 0 "[ . 1 . 2]" 1
350 1 20 PRO HG3 1 21 VAL H 3.650 . 5.500 4.915 4.887 4.969 . 0 0 "[ . 1 . 2]" 1
351 1 21 VAL H 1 22 CYS H 3.355 . 4.910 4.466 4.456 4.473 . 0 0 "[ . 1 . 2]" 1
352 1 21 VAL HA 1 22 CYS H 2.255 . 2.710 2.223 2.206 2.232 . 0 0 "[ . 1 . 2]" 1
353 1 21 VAL HB 1 22 CYS H 2.935 . 4.070 2.840 2.816 2.875 . 0 0 "[ . 1 . 2]" 1
354 1 21 VAL QG 1 22 CYS H 3.200 . 4.600 3.190 3.179 3.206 . 0 0 "[ . 1 . 2]" 1
355 1 21 VAL QG 1 22 CYS HB3 4.945 . 8.090 5.682 5.677 5.691 . 0 0 "[ . 1 . 2]" 1
356 1 21 VAL MG1 1 22 CYS H 3.530 . 5.260 3.345 3.331 3.363 . 0 0 "[ . 1 . 2]" 1
357 1 21 VAL MG2 1 22 CYS H 3.530 . 5.260 4.025 4.012 4.039 . 0 0 "[ . 1 . 2]" 1
358 1 22 CYS HB2 1 23 THR H 3.650 . 5.500 4.265 4.166 4.308 . 0 0 "[ . 1 . 2]" 1
359 1 23 THR HA 1 24 ARG H 2.160 . 2.520 2.266 2.211 2.347 . 0 0 "[ . 1 . 2]" 1
360 1 23 THR HB 1 24 ARG H 2.285 . 2.770 2.749 2.609 2.856 0.086 5 0 "[ . 1 . 2]" 1
361 1 23 THR HB 1 24 ARG HB2 3.650 . 5.500 5.401 5.098 5.546 0.046 20 0 "[ . 1 . 2]" 1
362 1 23 THR HB 1 24 ARG HB3 3.650 . 5.500 5.381 5.068 5.545 0.045 13 0 "[ . 1 . 2]" 1
363 1 23 THR HB 1 26 GLY H 2.675 . 3.550 3.225 2.567 3.581 0.031 17 0 "[ . 1 . 2]" 1
364 1 23 THR HB 1 27 LEU H 2.425 . 3.050 3.073 2.227 3.175 0.125 10 0 "[ . 1 . 2]" 1
365 1 23 THR HB 1 29 VAL H 3.650 . 5.500 5.053 4.790 5.232 . 0 0 "[ . 1 . 2]" 1
366 1 23 THR MG 1 24 ARG H 3.840 . 5.880 3.661 3.599 3.768 . 0 0 "[ . 1 . 2]" 1
367 1 23 THR MG 1 26 GLY H 3.790 . 5.780 4.663 4.132 4.969 . 0 0 "[ . 1 . 2]" 1
368 1 24 ARG H 1 27 LEU H 2.440 . 3.080 2.921 2.680 3.160 0.080 11 0 "[ . 1 . 2]" 1
369 1 24 ARG H 1 27 LEU QB 3.405 . 5.010 4.671 3.644 4.810 . 0 0 "[ . 1 . 2]" 1
370 1 24 ARG H 1 27 LEU QD 4.950 . 8.100 4.025 3.733 4.159 . 0 0 "[ . 1 . 2]" 1
371 1 24 ARG H 1 27 LEU HG 3.650 . 5.500 4.001 3.701 5.575 0.075 15 0 "[ . 1 . 2]" 1
372 1 24 ARG H 1 28 PRO QD 4.090 . 6.380 4.472 4.316 4.721 . 0 0 "[ . 1 . 2]" 1
373 1 24 ARG H 1 29 VAL H 2.675 . 3.550 2.842 2.616 3.023 . 0 0 "[ . 1 . 2]" 1
374 1 24 ARG HA 1 26 GLY H 3.185 . 4.570 3.747 3.508 3.918 . 0 0 "[ . 1 . 2]" 1
375 1 24 ARG QB 1 25 ASN QB 4.525 . 7.250 4.353 3.855 4.732 . 0 0 "[ . 1 . 2]" 1
376 1 24 ARG QB 1 25 ASN HD21 4.090 . 6.380 4.266 3.529 5.809 . 0 0 "[ . 1 . 2]" 1
377 1 24 ARG QB 1 25 ASN HD22 4.090 . 6.380 4.407 3.518 5.008 . 0 0 "[ . 1 . 2]" 1
378 1 24 ARG QB 1 26 GLY H 3.390 . 4.980 4.810 4.514 4.925 . 0 0 "[ . 1 . 2]" 1
379 1 24 ARG QB 1 29 VAL H 4.090 . 6.380 2.878 2.355 3.556 . 0 0 "[ . 1 . 2]" 1
380 1 24 ARG QD 1 27 LEU QD 4.750 . 7.700 5.172 4.184 6.019 . 0 0 "[ . 1 . 2]" 1
381 1 24 ARG HE 1 29 VAL QG 4.945 . 8.090 4.139 2.594 5.586 . 0 0 "[ . 1 . 2]" 1
382 1 24 ARG QG 1 25 ASN QB 4.525 . 7.250 3.598 3.158 5.131 . 0 0 "[ . 1 . 2]" 1
383 1 24 ARG QG 1 25 ASN HD21 4.090 . 6.380 3.305 2.369 5.512 . 0 0 "[ . 1 . 2]" 1
384 1 24 ARG QG 1 25 ASN HD22 4.090 . 6.380 3.433 2.510 5.036 . 0 0 "[ . 1 . 2]" 1
385 1 25 ASN HA 1 26 GLY H 2.315 . 2.830 2.867 2.797 2.905 0.075 12 0 "[ . 1 . 2]" 1
386 1 25 ASN QB 1 26 GLY H 3.175 . 4.550 3.943 3.779 4.082 . 0 0 "[ . 1 . 2]" 1
387 1 25 ASN QB 1 27 LEU H 3.700 . 5.600 4.207 3.475 4.885 . 0 0 "[ . 1 . 2]" 1
388 1 25 ASN HB2 1 26 GLY H 3.310 . 4.820 4.313 4.084 4.523 . 0 0 "[ . 1 . 2]" 1
389 1 25 ASN HB3 1 26 GLY H 3.310 . 4.820 4.568 4.447 4.690 . 0 0 "[ . 1 . 2]" 1
390 1 25 ASN HD21 1 27 LEU QD 4.950 . 8.100 3.692 2.516 4.596 . 0 0 "[ . 1 . 2]" 1
391 1 25 ASN HD21 1 29 VAL MG1 4.165 . 6.530 5.781 3.542 6.583 0.053 5 0 "[ . 1 . 2]" 1
392 1 25 ASN HD21 1 29 VAL MG2 4.165 . 6.530 4.937 3.637 6.538 0.008 15 0 "[ . 1 . 2]" 1
393 1 25 ASN HD22 1 27 LEU MD1 4.165 . 6.530 5.562 3.742 6.566 0.036 15 0 "[ . 1 . 2]" 1
394 1 25 ASN HD22 1 27 LEU MD2 4.165 . 6.530 4.069 2.046 6.318 . 0 0 "[ . 1 . 2]" 1
395 1 26 GLY H 1 27 LEU H 2.535 . 3.270 2.603 2.470 2.797 . 0 0 "[ . 1 . 2]" 1
396 1 26 GLY H 1 27 LEU QD 4.950 . 8.100 3.958 3.671 5.531 . 0 0 "[ . 1 . 2]" 1
397 1 26 GLY QA 1 27 LEU QB 3.705 . 5.610 4.044 3.925 4.198 . 0 0 "[ . 1 . 2]" 1
398 1 26 GLY QA 1 27 LEU QD 4.170 . 6.540 3.332 2.897 4.986 . 0 0 "[ . 1 . 2]" 1
399 1 26 GLY HA2 1 27 LEU HB2 4.435 . 7.070 6.255 5.121 6.477 . 0 0 "[ . 1 . 2]" 1
400 1 26 GLY HA2 1 27 LEU HB3 4.435 . 7.070 5.184 4.916 5.498 . 0 0 "[ . 1 . 2]" 1
401 1 26 GLY HA2 1 27 LEU MD1 5.040 . 8.280 6.521 6.324 6.703 . 0 0 "[ . 1 . 2]" 1
402 1 26 GLY HA2 1 27 LEU MD2 5.040 . 8.280 4.465 3.985 6.411 . 0 0 "[ . 1 . 2]" 1
403 1 26 GLY HA3 1 27 LEU HB2 4.435 . 7.070 5.805 4.593 5.964 . 0 0 "[ . 1 . 2]" 1
404 1 26 GLY HA3 1 27 LEU HB3 4.435 . 7.070 4.464 4.271 5.363 . 0 0 "[ . 1 . 2]" 1
405 1 26 GLY HA3 1 27 LEU MD1 5.040 . 8.280 5.751 5.504 5.973 . 0 0 "[ . 1 . 2]" 1
406 1 26 GLY HA3 1 27 LEU MD2 5.040 . 8.280 3.542 2.994 6.506 . 0 0 "[ . 1 . 2]" 1
407 1 27 LEU H 1 28 PRO QD 4.090 . 6.380 4.211 3.966 4.277 . 0 0 "[ . 1 . 2]" 1
408 1 27 LEU H 1 29 VAL H 3.650 . 5.500 5.201 5.046 5.434 . 0 0 "[ . 1 . 2]" 1
409 1 27 LEU HA 1 28 PRO QD 2.570 . 3.340 1.811 1.778 1.853 0.022 8 0 "[ . 1 . 2]" 1
410 1 27 LEU QB 1 28 PRO QD 3.920 . 6.040 2.616 2.374 3.617 . 0 0 "[ . 1 . 2]" 1
411 1 27 LEU QB 1 29 VAL H 3.655 . 5.510 5.267 4.938 5.439 . 0 0 "[ . 1 . 2]" 1
412 1 27 LEU QD 1 28 PRO QD 4.380 . 6.960 3.698 3.015 3.924 . 0 0 "[ . 1 . 2]" 1
413 1 27 LEU QD 1 29 VAL H 4.950 . 8.100 4.647 3.608 4.875 . 0 0 "[ . 1 . 2]" 1
414 1 27 LEU HG 1 28 PRO QD 3.065 . 4.330 4.179 2.569 4.427 0.097 3 0 "[ . 1 . 2]" 1
415 1 27 LEU HG 1 29 VAL H 3.850 . 5.900 4.534 4.280 5.715 . 0 0 "[ . 1 . 2]" 1
416 1 28 PRO HA 1 29 VAL H 2.145 . 2.490 2.162 2.148 2.175 . 0 0 "[ . 1 . 2]" 1
417 1 28 PRO HB2 1 29 VAL H 3.060 . 4.320 4.157 4.117 4.184 . 0 0 "[ . 1 . 2]" 1
418 1 28 PRO HB3 1 29 VAL H 2.860 . 3.920 4.003 3.954 4.038 0.118 6 0 "[ . 1 . 2]" 1
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