NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
638857 |
6k51   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_6k51
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 548
_Distance_constraint_stats_list.Viol_count 1276
_Distance_constraint_stats_list.Viol_total 2317.417
_Distance_constraint_stats_list.Viol_max 0.996
_Distance_constraint_stats_list.Viol_rms 0.0523
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0106
_Distance_constraint_stats_list.Viol_average_violations_only 0.0908
_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 GLY 5.581 0.753 3 3 "[ + . 1 *- 2]"
1 2 PHE 6.079 0.398 15 0 "[ . 1 . 2]"
1 3 GLY 4.620 0.753 3 3 "[ + . 1 *- 2]"
1 4 CYS 0.432 0.113 18 0 "[ . 1 . 2]"
1 5 ASN 2.408 0.205 17 0 "[ . 1 . 2]"
1 6 GLY 0.778 0.119 17 0 "[ . 1 . 2]"
1 7 PRO 3.059 0.210 8 0 "[ . 1 . 2]"
1 8 TRP 4.717 0.454 20 0 "[ . 1 . 2]"
1 9 GLN 1.292 0.196 5 0 "[ . 1 . 2]"
1 10 GLU 1.014 0.196 5 0 "[ . 1 . 2]"
1 11 ASP 1.565 0.221 5 0 "[ . 1 . 2]"
1 12 ASP 5.175 0.644 5 4 "[ + * * . - 2]"
1 13 LEU 7.982 0.388 12 0 "[ . 1 . 2]"
1 14 LYS 9.468 0.837 14 4 "[ . * 1 +.- * 2]"
1 15 CYS 16.804 0.743 3 9 "[ +** * *-* *. * 2]"
1 16 HIS 13.755 0.550 7 2 "[ . + 1- . 2]"
1 17 ASN 6.540 0.174 6 0 "[ . 1 . 2]"
1 18 HIS 6.383 0.244 8 0 "[ . 1 . 2]"
1 19 CYS 0.596 0.097 7 0 "[ . 1 . 2]"
1 20 LYS 7.968 0.724 8 2 "[ . + 1 . - 2]"
1 21 SER 0.302 0.126 12 0 "[ . 1 . 2]"
1 22 ILE 11.190 0.227 12 0 "[ . 1 . 2]"
1 23 LYS 6.918 0.176 16 0 "[ . 1 . 2]"
1 24 GLY 2.247 0.996 11 2 "[ . 1+- . 2]"
1 25 TYR 7.047 0.996 11 2 "[ . 1+- . 2]"
1 26 LYS 12.877 0.969 4 6 "[ * +*** 1 -. 2]"
1 27 GLY 3.436 0.244 8 0 "[ . 1 . 2]"
1 28 GLY 2.150 0.141 14 0 "[ . 1 . 2]"
1 29 TYR 2.331 0.141 14 0 "[ . 1 . 2]"
1 30 CYS 0.681 0.094 11 0 "[ . 1 . 2]"
1 31 ALA 3.588 0.239 6 0 "[ . 1 . 2]"
1 32 LYS 3.133 0.734 2 1 "[ + . 1 . 2]"
1 33 GLY 1.080 0.236 14 0 "[ . 1 . 2]"
1 34 GLY 0.964 0.236 14 0 "[ . 1 . 2]"
1 35 PHE 2.874 0.161 10 0 "[ . 1 . 2]"
1 36 VAL 6.619 0.734 2 1 "[ + . 1 . 2]"
1 37 CYS 10.488 0.743 3 8 "[ +*- * * * *. * 2]"
1 38 LYS 7.454 0.314 7 0 "[ . 1 . 2]"
1 39 CYS 4.082 0.314 7 0 "[ . 1 . 2]"
1 40 TYR 14.523 0.969 4 6 "[ * +*** 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 GLY HA2 1 2 PHE H 2.681 . 3.580 2.751 2.185 3.471 . 0 0 "[ . 1 . 2]" 1
2 1 1 GLY HA2 1 2 PHE HA 2.684 . 3.585 3.653 3.468 3.829 0.244 8 0 "[ . 1 . 2]" 1
3 1 1 GLY HA2 1 2 PHE QD 3.378 . 4.804 3.967 3.384 4.399 . 0 0 "[ . 1 . 2]" 1
4 1 1 GLY HA3 1 2 PHE H 2.742 . 3.682 2.571 2.116 3.551 . 0 0 "[ . 1 . 2]" 1
5 1 1 GLY HA3 1 2 PHE QB 3.077 . 5.000 4.772 4.337 5.398 0.398 15 0 "[ . 1 . 2]" 1
6 1 1 GLY HA3 1 3 GLY H 2.966 . 4.066 3.913 3.148 4.819 0.753 3 3 "[ + . 1 *- 2]" 1
7 1 2 PHE H 1 2 PHE HA 2.332 . 3.012 2.630 2.253 2.948 . 0 0 "[ . 1 . 2]" 1
8 1 2 PHE H 1 2 PHE QB 3.141 . 4.375 2.953 2.413 3.416 . 0 0 "[ . 1 . 2]" 1
9 1 2 PHE H 1 2 PHE QD 2.944 . 4.027 3.238 2.579 3.646 . 0 0 "[ . 1 . 2]" 1
10 1 2 PHE H 1 3 GLY H 2.822 . 3.817 2.755 1.996 3.688 . 0 0 "[ . 1 . 2]" 1
11 1 2 PHE HA 1 2 PHE QB 2.517 . 3.309 2.348 2.317 2.378 . 0 0 "[ . 1 . 2]" 1
12 1 2 PHE HA 1 2 PHE QD 2.307 . 2.972 2.542 2.047 2.860 . 0 0 "[ . 1 . 2]" 1
13 1 2 PHE HA 1 3 GLY H 2.474 . 3.239 2.793 2.426 3.210 . 0 0 "[ . 1 . 2]" 1
14 1 2 PHE HA 1 37 CYS QB 3.296 . 4.654 4.511 4.077 4.935 0.281 10 0 "[ . 1 . 2]" 1
15 1 2 PHE QB 1 2 PHE QD 2.319 . 2.879 2.125 2.113 2.186 . 0 0 "[ . 1 . 2]" 1
16 1 2 PHE QB 1 2 PHE QE 3.135 . 4.363 3.920 3.910 3.940 . 0 0 "[ . 1 . 2]" 1
17 1 2 PHE QB 1 3 GLY H 3.158 . 4.404 3.768 3.464 3.909 . 0 0 "[ . 1 . 2]" 1
18 1 2 PHE QB 1 37 CYS H 3.069 . 5.000 4.139 3.555 4.478 . 0 0 "[ . 1 . 2]" 1
19 1 2 PHE QB 1 18 HIS HB3 2.938 . 4.017 3.002 2.791 3.171 . 0 0 "[ . 1 . 2]" 1
20 1 2 PHE QB 1 18 HIS HD2 2.766 . 3.723 3.148 2.713 3.541 . 0 0 "[ . 1 . 2]" 1
21 1 2 PHE QD 1 3 GLY H 3.328 . 4.713 4.772 4.653 4.874 0.161 8 0 "[ . 1 . 2]" 1
22 1 2 PHE QD 1 18 HIS HB2 3.034 . 4.185 3.790 3.185 4.217 0.032 17 0 "[ . 1 . 2]" 1
23 1 2 PHE QD 1 18 HIS HE1 3.267 . 4.601 3.872 3.128 4.594 . 0 0 "[ . 1 . 2]" 1
24 1 2 PHE QD 1 37 CYS H 3.368 . 4.786 3.677 2.678 4.664 . 0 0 "[ . 1 . 2]" 1
25 1 2 PHE QD 1 37 CYS QB 2.882 . 3.427 2.306 1.850 2.947 . 0 0 "[ . 1 . 2]" 1
26 1 2 PHE QE 1 18 HIS HE1 2.556 . 3.373 3.426 3.372 3.508 0.135 8 0 "[ . 1 . 2]" 1
27 1 3 GLY H 1 3 GLY HA3 2.682 . 3.581 2.913 2.846 2.953 . 0 0 "[ . 1 . 2]" 1
28 1 3 GLY H 1 4 CYS H 2.526 . 3.324 3.106 2.565 3.437 0.113 18 0 "[ . 1 . 2]" 1
29 1 3 GLY H 1 5 ASN HD21 3.186 . 4.455 4.151 3.007 4.517 0.062 10 0 "[ . 1 . 2]" 1
30 1 3 GLY H 1 5 ASN HD22 2.959 . 4.053 3.322 2.845 4.083 0.030 14 0 "[ . 1 . 2]" 1
31 1 3 GLY H 1 14 LYS QE 3.034 . 4.184 4.023 3.700 4.152 . 0 0 "[ . 1 . 2]" 1
32 1 4 CYS H 1 4 CYS QB 2.688 . 3.306 2.453 2.061 2.950 . 0 0 "[ . 1 . 2]" 1
33 1 4 CYS H 1 4 CYS QB 2.618 . 3.475 2.409 2.049 2.825 . 0 0 "[ . 1 . 2]" 1
34 1 4 CYS H 1 5 ASN H 3.093 . 4.289 3.538 2.425 4.359 0.070 11 0 "[ . 1 . 2]" 1
35 1 4 CYS QB 1 5 ASN H 3.152 . 4.394 2.995 1.923 3.861 . 0 0 "[ . 1 . 2]" 1
36 1 4 CYS QB 1 5 ASN H 2.671 . 3.563 2.280 1.912 2.590 . 0 0 "[ . 1 . 2]" 1
37 1 4 CYS QB 1 6 GLY H 2.953 . 4.043 2.931 2.462 3.436 . 0 0 "[ . 1 . 2]" 1
38 1 4 CYS QB 1 34 GLY HA2 2.791 . 3.765 2.210 1.790 2.761 0.027 8 0 "[ . 1 . 2]" 1
39 1 4 CYS QB 1 10 GLU QG 2.954 . 4.044 3.425 2.564 3.890 . 0 0 "[ . 1 . 2]" 1
40 1 4 CYS QB 1 34 GLY HA3 3.152 . 4.394 3.382 2.808 4.267 . 0 0 "[ . 1 . 2]" 1
41 1 5 ASN H 1 5 ASN QB 2.799 . 3.778 2.812 2.240 3.439 . 0 0 "[ . 1 . 2]" 1
42 1 5 ASN H 1 5 ASN HD21 3.020 . 4.160 3.765 2.658 4.365 0.205 17 0 "[ . 1 . 2]" 1
43 1 5 ASN H 1 6 GLY H 2.525 . 3.322 2.993 2.442 3.423 0.101 2 0 "[ . 1 . 2]" 1
44 1 5 ASN HA 1 5 ASN QB 2.989 . 3.105 2.399 2.288 2.490 . 0 0 "[ . 1 . 2]" 1
45 1 5 ASN HA 1 35 PHE HA 3.008 . 4.139 4.102 3.468 4.300 0.161 10 0 "[ . 1 . 2]" 1
46 1 5 ASN QB 1 5 ASN HD21 2.158 . 2.740 2.358 2.056 2.731 . 0 0 "[ . 1 . 2]" 1
47 1 5 ASN QB 1 5 ASN HD21 2.143 . 2.717 2.074 1.932 2.297 . 0 0 "[ . 1 . 2]" 1
48 1 5 ASN QB 1 5 ASN HD22 2.723 . 3.650 2.934 2.472 3.297 . 0 0 "[ . 1 . 2]" 1
49 1 5 ASN QB 1 9 GLN HE21 2.924 . 3.993 2.997 2.115 3.774 . 0 0 "[ . 1 . 2]" 1
50 1 5 ASN QB 1 9 GLN QG 2.744 . 3.543 2.208 1.852 2.599 0.015 9 0 "[ . 1 . 2]" 1
51 1 6 GLY H 1 6 GLY HA2 2.341 . 3.026 2.504 2.309 2.804 . 0 0 "[ . 1 . 2]" 1
52 1 6 GLY H 1 6 GLY HA3 2.599 . 3.443 2.910 2.799 2.954 . 0 0 "[ . 1 . 2]" 1
53 1 6 GLY H 1 7 PRO HD2 3.045 . 5.000 4.605 4.389 4.926 . 0 0 "[ . 1 . 2]" 1
54 1 6 GLY H 1 7 PRO HD3 3.010 . 5.000 4.738 4.466 5.050 0.050 12 0 "[ . 1 . 2]" 1
55 1 6 GLY H 1 35 PHE HA 2.997 . 4.119 3.347 2.675 4.238 0.119 17 0 "[ . 1 . 2]" 1
56 1 6 GLY HA2 1 7 PRO HD2 2.433 . 3.173 2.414 2.062 3.204 0.031 17 0 "[ . 1 . 2]" 1
57 1 6 GLY HA2 1 7 PRO HD3 2.309 . 2.975 2.596 2.342 2.764 . 0 0 "[ . 1 . 2]" 1
58 1 6 GLY HA2 1 34 GLY HA3 2.989 . 4.105 3.405 2.455 4.137 0.032 9 0 "[ . 1 . 2]" 1
59 1 6 GLY HA2 1 35 PHE HA 3.099 . 4.299 3.395 2.431 4.171 . 0 0 "[ . 1 . 2]" 1
60 1 6 GLY HA3 1 7 PRO HD2 2.355 . 3.048 2.425 2.182 2.642 . 0 0 "[ . 1 . 2]" 1
61 1 7 PRO HA 1 7 PRO HB2 2.391 . 3.106 2.858 2.806 2.924 . 0 0 "[ . 1 . 2]" 1
62 1 7 PRO HA 1 7 PRO HB3 2.066 . 2.599 2.259 2.248 2.268 . 0 0 "[ . 1 . 2]" 1
63 1 7 PRO HA 1 7 PRO HD3 3.001 . 4.127 3.267 3.124 3.679 . 0 0 "[ . 1 . 2]" 1
64 1 7 PRO HA 1 7 PRO HG2 3.061 . 4.232 3.937 3.893 4.033 . 0 0 "[ . 1 . 2]" 1
65 1 7 PRO HA 1 8 TRP H 2.573 . 5.000 3.530 3.488 3.557 . 0 0 "[ . 1 . 2]" 1
66 1 7 PRO HA 1 9 GLN H 3.137 . 4.367 4.235 3.959 4.399 0.032 10 0 "[ . 1 . 2]" 1
67 1 7 PRO HA 1 10 GLU HB2 2.952 . 4.041 2.775 2.142 4.090 0.049 20 0 "[ . 1 . 2]" 1
68 1 7 PRO HA 1 10 GLU QG 3.277 . 4.620 3.307 2.556 3.905 . 0 0 "[ . 1 . 2]" 1
69 1 7 PRO HA 1 34 GLY HA3 2.829 . 3.829 3.219 2.205 3.857 0.028 15 0 "[ . 1 . 2]" 1
70 1 7 PRO HB2 1 7 PRO HD2 3.015 . 4.152 3.880 3.384 4.020 . 0 0 "[ . 1 . 2]" 1
71 1 7 PRO HB2 1 7 PRO HD3 3.129 . 4.353 3.918 3.872 4.008 . 0 0 "[ . 1 . 2]" 1
72 1 7 PRO HB2 1 7 PRO HG2 2.029 . 2.544 2.133 2.061 2.199 . 0 0 "[ . 1 . 2]" 1
73 1 7 PRO HB2 1 8 TRP H 2.896 . 3.944 2.758 1.999 3.055 . 0 0 "[ . 1 . 2]" 1
74 1 7 PRO HB2 1 8 TRP HD1 3.117 . 4.332 4.401 3.556 4.542 0.210 8 0 "[ . 1 . 2]" 1
75 1 7 PRO HB2 1 8 TRP HE1 3.851 . 5.705 4.847 4.402 5.804 0.099 20 0 "[ . 1 . 2]" 1
76 1 7 PRO HB3 1 7 PRO HD3 2.732 . 3.665 3.244 3.022 3.806 0.141 17 0 "[ . 1 . 2]" 1
77 1 7 PRO HB3 1 7 PRO HG2 2.018 . 2.527 2.278 2.211 2.344 . 0 0 "[ . 1 . 2]" 1
78 1 7 PRO HD2 1 7 PRO HG2 2.233 . 2.856 2.207 2.054 2.275 . 0 0 "[ . 1 . 2]" 1
79 1 7 PRO HD2 1 7 PRO HG3 2.150 . 2.728 2.119 2.010 2.194 . 0 0 "[ . 1 . 2]" 1
80 1 7 PRO HD2 1 8 TRP H 2.865 . 3.891 3.286 2.601 3.519 . 0 0 "[ . 1 . 2]" 1
81 1 7 PRO HD2 1 8 TRP HD1 2.962 . 4.059 3.233 2.443 3.845 . 0 0 "[ . 1 . 2]" 1
82 1 7 PRO HD3 1 7 PRO HG2 2.489 . 3.263 2.952 2.774 2.994 . 0 0 "[ . 1 . 2]" 1
83 1 7 PRO HD3 1 7 PRO HG3 2.297 . 2.956 2.294 2.236 2.322 . 0 0 "[ . 1 . 2]" 1
84 1 7 PRO HD3 1 35 PHE QD 2.936 . 4.014 3.675 2.772 4.047 0.033 8 0 "[ . 1 . 2]" 1
85 1 7 PRO HG2 1 7 PRO HG3 1.719 . 2.089 1.704 1.682 1.723 . 0 0 "[ . 1 . 2]" 1
86 1 7 PRO HG2 1 8 TRP H 2.640 . 3.511 2.876 2.508 3.443 . 0 0 "[ . 1 . 2]" 1
87 1 7 PRO HG2 1 8 TRP HD1 2.944 . 4.028 3.473 2.774 4.081 0.053 1 0 "[ . 1 . 2]" 1
88 1 7 PRO HG2 1 8 TRP HE1 3.601 . 5.221 3.146 2.500 5.276 0.055 20 0 "[ . 1 . 2]" 1
89 1 8 TRP H 1 8 TRP HB2 2.484 . 3.255 2.911 2.695 3.548 0.293 20 0 "[ . 1 . 2]" 1
90 1 8 TRP H 1 8 TRP HB3 2.592 . 3.432 3.447 2.528 3.554 0.122 12 0 "[ . 1 . 2]" 1
91 1 8 TRP H 1 8 TRP HD1 2.674 . 3.568 2.075 1.713 2.483 0.067 8 0 "[ . 1 . 2]" 1
92 1 8 TRP H 1 9 GLN H 2.169 . 2.757 2.620 2.406 2.832 0.075 4 0 "[ . 1 . 2]" 1
93 1 8 TRP H 1 10 GLU H 3.552 . 5.129 4.273 3.724 4.983 . 0 0 "[ . 1 . 2]" 1
94 1 8 TRP HB2 1 8 TRP HD1 2.558 . 3.376 2.788 2.644 3.830 0.454 20 0 "[ . 1 . 2]" 1
95 1 8 TRP HB2 1 9 GLN H 2.958 . 4.051 2.902 2.374 3.878 . 0 0 "[ . 1 . 2]" 1
96 1 8 TRP HB3 1 8 TRP HD1 2.991 . 4.109 3.815 3.345 3.880 . 0 0 "[ . 1 . 2]" 1
97 1 8 TRP HB3 1 8 TRP HE3 2.619 . 3.477 2.548 2.418 3.380 . 0 0 "[ . 1 . 2]" 1
98 1 8 TRP HB3 1 9 GLN H 3.340 . 4.734 4.065 3.750 4.372 . 0 0 "[ . 1 . 2]" 1
99 1 8 TRP HD1 1 9 GLN H 2.973 . 4.078 3.393 2.101 3.981 . 0 0 "[ . 1 . 2]" 1
100 1 8 TRP HD1 1 9 GLN QG 3.047 . 3.965 3.368 2.619 3.700 . 0 0 "[ . 1 . 2]" 1
101 1 9 GLN H 1 9 GLN QG 2.752 . 3.485 2.178 1.972 2.513 . 0 0 "[ . 1 . 2]" 1
102 1 9 GLN H 1 10 GLU H 2.647 . 3.523 2.305 1.931 2.761 . 0 0 "[ . 1 . 2]" 1
103 1 9 GLN HB2 1 10 GLU H 2.494 . 3.272 2.791 1.781 3.468 0.196 5 0 "[ . 1 . 2]" 1
104 1 9 GLN HE21 1 9 GLN QG 2.598 . 3.441 2.336 2.159 2.795 . 0 0 "[ . 1 . 2]" 1
105 1 9 GLN HE21 1 9 GLN QG 2.654 . 3.534 2.111 1.822 2.656 . 0 0 "[ . 1 . 2]" 1
106 1 9 GLN QG 1 10 GLU H 2.755 . 3.704 2.959 1.726 3.477 0.080 2 0 "[ . 1 . 2]" 1
107 1 10 GLU H 1 10 GLU HB2 2.467 . 3.228 2.533 2.083 3.059 . 0 0 "[ . 1 . 2]" 1
108 1 10 GLU H 1 10 GLU QG 2.939 . 4.019 3.687 2.842 3.938 . 0 0 "[ . 1 . 2]" 1
109 1 10 GLU H 1 10 GLU QG 2.989 . 4.106 3.101 2.672 3.378 . 0 0 "[ . 1 . 2]" 1
110 1 10 GLU HB2 1 10 GLU QG 2.504 . 3.288 2.227 2.122 2.348 . 0 0 "[ . 1 . 2]" 1
111 1 10 GLU QG 1 30 CYS QB 2.879 . 3.806 2.810 2.093 3.202 . 0 0 "[ . 1 . 2]" 1
112 1 11 ASP H 1 11 ASP HB2 2.651 . 3.530 2.728 2.329 3.206 . 0 0 "[ . 1 . 2]" 1
113 1 11 ASP H 1 11 ASP HB3 2.568 . 3.392 3.087 2.352 3.613 0.221 5 0 "[ . 1 . 2]" 1
114 1 11 ASP HB2 1 14 LYS HB2 2.991 . 4.110 3.399 2.099 4.103 . 0 0 "[ . 1 . 2]" 1
115 1 11 ASP HB3 1 14 LYS QB 2.627 . 3.489 2.186 1.846 3.124 . 0 0 "[ . 1 . 2]" 1
116 1 12 ASP H 1 12 ASP HA 2.726 . 3.655 2.769 2.250 2.861 . 0 0 "[ . 1 . 2]" 1
117 1 12 ASP H 1 12 ASP HB2 2.607 . 3.457 2.662 2.382 3.538 0.081 12 0 "[ . 1 . 2]" 1
118 1 12 ASP H 1 12 ASP HB2 2.651 . 3.530 2.549 2.138 3.252 . 0 0 "[ . 1 . 2]" 1
119 1 12 ASP H 1 12 ASP HB3 2.287 . 2.941 2.739 2.270 3.585 0.644 5 4 "[ + * * . - 2]" 1
120 1 12 ASP H 1 12 ASP HB3 2.392 . 3.107 2.364 1.916 3.194 0.087 17 0 "[ . 1 . 2]" 1
121 1 12 ASP HA 1 12 ASP HB2 2.628 . 3.491 2.535 2.336 3.020 . 0 0 "[ . 1 . 2]" 1
122 1 12 ASP HA 1 12 ASP HB3 2.612 . 3.465 2.893 2.449 3.025 . 0 0 "[ . 1 . 2]" 1
123 1 12 ASP HB2 1 13 LEU H 2.793 . 3.768 3.600 2.319 3.917 0.149 19 0 "[ . 1 . 2]" 1
124 1 12 ASP HB3 1 13 LEU H 2.531 . 3.332 2.746 1.924 3.634 0.302 20 0 "[ . 1 . 2]" 1
125 1 13 LEU H 1 13 LEU HA 2.562 . 3.383 2.838 2.796 2.926 . 0 0 "[ . 1 . 2]" 1
126 1 13 LEU H 1 13 LEU HB2 1.910 . 2.366 2.481 2.416 2.754 0.388 12 0 "[ . 1 . 2]" 1
127 1 13 LEU H 1 13 LEU HB3 2.125 . 2.689 2.609 2.466 2.679 . 0 0 "[ . 1 . 2]" 1
128 1 13 LEU H 1 13 LEU QD 2.737 . 5.000 3.691 3.652 3.813 . 0 0 "[ . 1 . 2]" 1
129 1 13 LEU H 1 14 LYS H 2.244 . 2.873 2.567 2.071 2.720 . 0 0 "[ . 1 . 2]" 1
130 1 13 LEU H 1 15 CYS H 3.057 . 4.225 4.250 4.130 4.321 0.096 15 0 "[ . 1 . 2]" 1
131 1 13 LEU HA 1 13 LEU HB2 2.273 . 2.919 2.374 2.346 2.393 . 0 0 "[ . 1 . 2]" 1
132 1 13 LEU HA 1 13 LEU HB3 2.727 . 3.656 3.006 3.000 3.012 . 0 0 "[ . 1 . 2]" 1
133 1 13 LEU HA 1 13 LEU MD1 2.274 . 2.920 2.006 1.926 2.118 . 0 0 "[ . 1 . 2]" 1
134 1 13 LEU HA 1 14 LYS H 3.131 . 4.356 3.520 3.436 3.555 . 0 0 "[ . 1 . 2]" 1
135 1 13 LEU HA 1 14 LYS H 3.098 . 4.298 2.875 2.640 3.152 . 0 0 "[ . 1 . 2]" 1
136 1 13 LEU HA 1 16 HIS H 2.820 . 3.814 3.182 3.051 3.342 . 0 0 "[ . 1 . 2]" 1
137 1 13 LEU HA 1 16 HIS HB2 2.815 . 3.806 2.897 2.509 3.350 . 0 0 "[ . 1 . 2]" 1
138 1 13 LEU HA 1 16 HIS HB3 2.661 . 3.546 2.144 1.964 2.668 . 0 0 "[ . 1 . 2]" 1
139 1 13 LEU HB2 1 13 LEU MD2 1.825 . 2.241 1.830 1.824 1.836 . 0 0 "[ . 1 . 2]" 1
140 1 13 LEU HB2 1 14 LYS H 2.457 . 3.212 2.753 2.230 2.913 . 0 0 "[ . 1 . 2]" 1
141 1 13 LEU HB3 1 13 LEU MD2 2.059 . 2.589 2.301 2.273 2.342 . 0 0 "[ . 1 . 2]" 1
142 1 13 LEU MD1 1 14 LYS H 2.830 . 3.831 3.315 3.133 3.389 . 0 0 "[ . 1 . 2]" 1
143 1 13 LEU QD 1 17 ASN HD21 2.593 . 3.433 3.394 3.182 3.481 0.048 3 0 "[ . 1 . 2]" 1
144 1 13 LEU MD1 1 16 HIS H 3.095 . 4.292 4.309 3.890 4.381 0.089 3 0 "[ . 1 . 2]" 1
145 1 13 LEU MD1 1 16 HIS HB2 3.013 . 4.148 3.330 2.968 3.525 . 0 0 "[ . 1 . 2]" 1
146 1 13 LEU MD1 1 16 HIS HB3 2.729 . 3.660 2.314 1.995 2.437 . 0 0 "[ . 1 . 2]" 1
147 1 13 LEU MD1 1 16 HIS HD2 2.295 . 2.954 2.693 2.449 2.967 0.013 4 0 "[ . 1 . 2]" 1
148 1 13 LEU MD1 1 17 ASN H 2.939 . 4.019 3.712 3.502 4.021 0.002 8 0 "[ . 1 . 2]" 1
149 1 13 LEU MD2 1 17 ASN HD22 2.482 . 3.252 2.628 2.184 3.182 . 0 0 "[ . 1 . 2]" 1
150 1 13 LEU HG 1 14 LYS HA 3.008 . 4.139 4.095 3.887 4.179 0.040 12 0 "[ . 1 . 2]" 1
151 1 13 LEU HG 1 16 HIS HD2 2.915 . 3.977 4.039 3.770 4.094 0.117 6 0 "[ . 1 . 2]" 1
152 1 13 LEU HG 1 17 ASN HD22 2.508 . 3.294 2.192 1.986 2.435 . 0 0 "[ . 1 . 2]" 1
153 1 14 LYS H 1 14 LYS HA 2.436 . 3.178 2.818 2.780 2.853 . 0 0 "[ . 1 . 2]" 1
154 1 14 LYS H 1 14 LYS HA 2.385 . 3.096 2.453 2.233 2.524 . 0 0 "[ . 1 . 2]" 1
155 1 14 LYS H 1 14 LYS HB2 2.022 . 2.533 2.291 2.084 2.536 0.003 14 0 "[ . 1 . 2]" 1
156 1 14 LYS H 1 14 LYS QE 2.946 . 5.000 4.829 4.314 5.016 0.016 9 0 "[ . 1 . 2]" 1
157 1 14 LYS H 1 15 CYS H 2.188 . 2.786 2.717 2.579 2.882 0.096 19 0 "[ . 1 . 2]" 1
158 1 14 LYS H 1 16 HIS H 3.419 . 4.880 4.043 3.855 4.276 . 0 0 "[ . 1 . 2]" 1
159 1 14 LYS H 1 17 ASN H 3.235 . 4.543 3.512 2.467 3.639 . 0 0 "[ . 1 . 2]" 1
160 1 14 LYS HA 1 14 LYS QB 2.169 . 2.757 2.461 2.360 2.540 . 0 0 "[ . 1 . 2]" 1
161 1 14 LYS HA 1 14 LYS HD2 2.452 . 3.204 2.475 2.000 3.823 0.619 8 2 "[ . + 1 .- 2]" 1
162 1 14 LYS HA 1 14 LYS HD3 2.693 . 3.600 3.351 2.228 3.685 0.085 5 0 "[ . 1 . 2]" 1
163 1 14 LYS HA 1 14 LYS QE 3.042 . 4.198 3.579 3.074 4.224 0.026 8 0 "[ . 1 . 2]" 1
164 1 14 LYS HA 1 15 CYS H 3.069 . 4.246 3.552 3.525 3.579 . 0 0 "[ . 1 . 2]" 1
165 1 14 LYS HA 1 17 ASN H 2.882 . 3.920 3.434 3.252 3.626 . 0 0 "[ . 1 . 2]" 1
166 1 14 LYS HA 1 17 ASN HB2 2.597 . 3.440 2.424 2.313 2.542 . 0 0 "[ . 1 . 2]" 1
167 1 14 LYS HA 1 17 ASN HB3 2.855 . 3.874 3.981 3.919 4.048 0.174 6 0 "[ . 1 . 2]" 1
168 1 14 LYS HA 1 17 ASN HD22 3.081 . 4.268 4.228 3.828 4.340 0.072 9 0 "[ . 1 . 2]" 1
169 1 14 LYS HA 1 18 HIS H 3.142 . 4.376 4.043 3.860 4.239 . 0 0 "[ . 1 . 2]" 1
170 1 14 LYS QB 1 15 CYS H 2.334 . 3.015 2.572 2.429 2.736 . 0 0 "[ . 1 . 2]" 1
171 1 14 LYS HB2 1 15 CYS H 2.701 . 3.613 3.048 2.527 3.856 0.243 14 0 "[ . 1 . 2]" 1
172 1 14 LYS HB3 1 14 LYS QE 2.408 . 3.133 2.252 1.909 3.416 0.283 14 0 "[ . 1 . 2]" 1
173 1 14 LYS HB3 1 14 LYS QZ 2.933 . 4.008 3.575 2.917 4.845 0.837 14 4 "[ . - 1 +.* * 2]" 1
174 1 14 LYS HD2 1 14 LYS QE 2.351 . 3.042 2.268 2.171 2.395 . 0 0 "[ . 1 . 2]" 1
175 1 14 LYS HD2 1 14 LYS QZ 2.993 . 4.113 2.769 2.314 3.188 . 0 0 "[ . 1 . 2]" 1
176 1 14 LYS HD3 1 14 LYS QE 2.288 . 2.942 2.353 2.302 2.395 . 0 0 "[ . 1 . 2]" 1
177 1 14 LYS HD3 1 14 LYS QZ 2.979 . 4.088 2.375 2.312 2.450 . 0 0 "[ . 1 . 2]" 1
178 1 15 CYS H 1 15 CYS HB2 2.409 . 3.134 2.485 2.285 2.639 . 0 0 "[ . 1 . 2]" 1
179 1 15 CYS H 1 15 CYS HB3 2.546 . 3.356 2.877 2.342 3.566 0.210 15 0 "[ . 1 . 2]" 1
180 1 15 CYS H 1 16 HIS H 2.557 . 3.374 2.592 2.439 2.713 . 0 0 "[ . 1 . 2]" 1
181 1 15 CYS H 1 17 ASN H 3.274 . 4.614 4.146 3.991 4.268 . 0 0 "[ . 1 . 2]" 1
182 1 15 CYS HB2 1 16 HIS H 2.529 . 3.329 3.407 2.394 3.879 0.550 7 2 "[ . + 1- . 2]" 1
183 1 15 CYS HB3 1 16 HIS H 2.893 . 3.939 2.861 2.389 3.765 . 0 0 "[ . 1 . 2]" 1
184 1 15 CYS HB3 1 37 CYS QB 3.054 . 4.220 3.785 1.846 4.963 0.743 3 8 "[ +*- * * * *. * 2]" 1
185 1 16 HIS H 1 16 HIS HA 2.570 . 3.396 2.782 2.756 2.825 . 0 0 "[ . 1 . 2]" 1
186 1 16 HIS H 1 16 HIS HB2 2.340 . 3.024 2.497 2.416 2.616 . 0 0 "[ . 1 . 2]" 1
187 1 16 HIS H 1 16 HIS HB3 2.365 . 3.064 2.471 2.404 2.548 . 0 0 "[ . 1 . 2]" 1
188 1 16 HIS H 1 17 ASN H 2.510 . 3.297 2.805 2.636 2.895 . 0 0 "[ . 1 . 2]" 1
189 1 16 HIS HA 1 16 HIS HB2 2.497 . 3.276 2.446 2.421 2.480 . 0 0 "[ . 1 . 2]" 1
190 1 16 HIS HA 1 16 HIS HB3 2.612 . 3.465 3.030 3.026 3.035 . 0 0 "[ . 1 . 2]" 1
191 1 16 HIS HA 1 17 ASN H 3.165 . 4.417 3.536 3.523 3.547 . 0 0 "[ . 1 . 2]" 1
192 1 16 HIS HA 1 19 CYS H 2.962 . 4.059 3.714 3.602 3.826 . 0 0 "[ . 1 . 2]" 1
193 1 16 HIS HA 1 19 CYS QB 2.646 . 3.521 3.383 3.215 3.597 0.076 7 0 "[ . 1 . 2]" 1
194 1 16 HIS HA 1 27 GLY HA2 2.933 . 4.009 3.339 3.035 3.770 . 0 0 "[ . 1 . 2]" 1
195 1 16 HIS HA 1 28 GLY H 2.412 . 3.139 1.846 1.724 2.052 . 0 0 "[ . 1 . 2]" 1
196 1 16 HIS HA 1 28 GLY HA2 3.023 . 4.165 3.677 3.572 4.017 . 0 0 "[ . 1 . 2]" 1
197 1 16 HIS HB2 1 16 HIS HD2 2.926 . 3.996 3.884 3.842 3.922 . 0 0 "[ . 1 . 2]" 1
198 1 16 HIS HB2 1 17 ASN H 2.743 . 5.000 3.720 3.611 3.797 . 0 0 "[ . 1 . 2]" 1
199 1 16 HIS HB2 1 28 GLY H 3.062 . 4.234 2.897 2.723 3.186 . 0 0 "[ . 1 . 2]" 1
200 1 16 HIS HB3 1 16 HIS HD2 2.635 . 3.503 2.798 2.751 2.860 . 0 0 "[ . 1 . 2]" 1
201 1 16 HIS HB3 1 17 ASN H 2.480 . 3.249 2.315 2.181 2.458 . 0 0 "[ . 1 . 2]" 1
202 1 16 HIS HD2 1 17 ASN H 3.046 . 4.206 3.443 3.072 3.954 . 0 0 "[ . 1 . 2]" 1
203 1 16 HIS HD2 1 17 ASN HA 2.989 . 4.106 3.196 2.849 3.710 . 0 0 "[ . 1 . 2]" 1
204 1 16 HIS HD2 1 20 LYS QD 2.349 . 3.038 2.723 2.394 2.862 . 0 0 "[ . 1 . 2]" 1
205 1 16 HIS HD2 1 20 LYS QE 2.554 . 3.369 3.341 3.289 3.437 0.068 18 0 "[ . 1 . 2]" 1
206 1 16 HIS HD2 1 28 GLY H 3.113 . 5.000 5.051 4.870 5.132 0.132 6 0 "[ . 1 . 2]" 1
207 1 16 HIS HD2 1 28 GLY H 3.195 . 4.471 4.272 4.002 4.612 0.141 14 0 "[ . 1 . 2]" 1
208 1 16 HIS HE1 1 20 LYS QD 2.610 . 3.462 3.399 3.191 3.477 0.015 13 0 "[ . 1 . 2]" 1
209 1 16 HIS HE1 1 20 LYS QE 3.180 . 4.444 4.125 3.725 4.531 0.087 18 0 "[ . 1 . 2]" 1
210 1 16 HIS HE1 1 20 LYS QG 3.061 . 5.000 4.906 4.381 5.018 0.018 19 0 "[ . 1 . 2]" 1
211 1 16 HIS HE1 1 27 GLY HA2 2.635 . 3.503 3.449 3.243 3.567 0.064 17 0 "[ . 1 . 2]" 1
212 1 16 HIS HE1 1 27 GLY HA3 2.449 . 3.198 2.891 2.660 3.219 0.021 20 0 "[ . 1 . 2]" 1
213 1 16 HIS HE1 1 28 GLY H 3.069 . 4.246 4.223 3.714 4.353 0.107 6 0 "[ . 1 . 2]" 1
214 1 17 ASN H 1 17 ASN HA 2.530 . 3.330 2.786 2.771 2.822 . 0 0 "[ . 1 . 2]" 1
215 1 17 ASN H 1 17 ASN HB2 2.241 . 2.869 2.280 2.175 2.364 . 0 0 "[ . 1 . 2]" 1
216 1 17 ASN H 1 17 ASN HB3 2.539 . 5.000 3.533 3.484 3.562 . 0 0 "[ . 1 . 2]" 1
217 1 17 ASN H 1 17 ASN HD21 3.000 . 4.125 3.670 2.479 3.817 . 0 0 "[ . 1 . 2]" 1
218 1 17 ASN H 1 17 ASN HD22 3.357 . 4.766 4.305 3.949 4.438 . 0 0 "[ . 1 . 2]" 1
219 1 17 ASN H 1 18 HIS H 2.434 . 3.175 2.758 2.634 2.801 . 0 0 "[ . 1 . 2]" 1
220 1 17 ASN H 1 20 LYS QD 2.982 . 5.000 5.024 4.311 5.146 0.146 17 0 "[ . 1 . 2]" 1
221 1 17 ASN HA 1 17 ASN HB2 2.578 . 3.409 2.998 2.975 3.015 . 0 0 "[ . 1 . 2]" 1
222 1 17 ASN HA 1 17 ASN HB3 2.418 . 3.149 2.608 2.559 2.675 . 0 0 "[ . 1 . 2]" 1
223 1 17 ASN HA 1 17 ASN HD21 3.198 . 4.476 3.205 3.081 3.288 . 0 0 "[ . 1 . 2]" 1
224 1 17 ASN HA 1 18 HIS H 2.594 . 3.435 2.696 2.682 2.710 . 0 0 "[ . 1 . 2]" 1
225 1 17 ASN HA 1 20 LYS H 2.924 . 3.993 3.294 3.111 3.667 . 0 0 "[ . 1 . 2]" 1
226 1 17 ASN HA 1 20 LYS QB 2.585 . 3.420 2.725 2.501 2.914 . 0 0 "[ . 1 . 2]" 1
227 1 17 ASN HA 1 20 LYS QD 2.802 . 3.783 3.719 2.649 3.879 0.096 6 0 "[ . 1 . 2]" 1
228 1 17 ASN HB2 1 17 ASN HD21 2.394 . 3.111 2.223 2.170 2.250 . 0 0 "[ . 1 . 2]" 1
229 1 17 ASN HB2 1 17 ASN HD22 2.582 . 3.415 3.464 3.444 3.475 0.060 7 0 "[ . 1 . 2]" 1
230 1 17 ASN HB2 1 18 HIS H 2.594 . 3.435 2.853 2.759 2.995 . 0 0 "[ . 1 . 2]" 1
231 1 17 ASN HB3 1 17 ASN HD21 2.475 . 3.240 2.924 2.861 3.407 0.167 8 0 "[ . 1 . 2]" 1
232 1 17 ASN HB3 1 18 HIS H 2.745 . 3.687 3.531 3.247 3.688 0.001 5 0 "[ . 1 . 2]" 1
233 1 18 HIS H 1 18 HIS HA 2.739 . 3.677 2.798 2.777 2.817 . 0 0 "[ . 1 . 2]" 1
234 1 18 HIS H 1 18 HIS HB2 2.499 . 3.280 2.865 2.809 2.908 . 0 0 "[ . 1 . 2]" 1
235 1 18 HIS H 1 18 HIS HB3 2.377 . 3.084 2.242 2.207 2.276 . 0 0 "[ . 1 . 2]" 1
236 1 18 HIS H 1 18 HIS HD2 3.298 . 4.658 4.732 4.702 4.760 0.102 8 0 "[ . 1 . 2]" 1
237 1 18 HIS H 1 19 CYS H 2.410 . 3.136 2.738 2.667 2.813 . 0 0 "[ . 1 . 2]" 1
238 1 18 HIS H 1 20 LYS H 3.019 . 4.158 3.924 3.833 4.170 0.012 8 0 "[ . 1 . 2]" 1
239 1 18 HIS HA 1 18 HIS HB2 2.629 . 3.493 2.317 2.304 2.327 . 0 0 "[ . 1 . 2]" 1
240 1 18 HIS HA 1 19 CYS H 2.959 . 4.053 3.541 3.518 3.564 . 0 0 "[ . 1 . 2]" 1
241 1 18 HIS HB2 1 18 HIS HD2 2.859 . 3.881 3.735 3.705 3.766 . 0 0 "[ . 1 . 2]" 1
242 1 18 HIS HB2 1 19 CYS H 2.938 . 4.017 4.014 3.951 4.062 0.045 12 0 "[ . 1 . 2]" 1
243 1 18 HIS HB3 1 18 HIS HD2 2.513 . 3.302 2.679 2.667 2.689 . 0 0 "[ . 1 . 2]" 1
244 1 18 HIS HB3 1 19 CYS H 2.471 . 3.234 2.704 2.606 2.791 . 0 0 "[ . 1 . 2]" 1
245 1 18 HIS HB3 1 19 CYS H 2.322 . 2.996 2.466 2.407 2.519 . 0 0 "[ . 1 . 2]" 1
246 1 18 HIS HD2 1 19 CYS HB2 3.231 . 4.536 4.302 3.810 4.448 . 0 0 "[ . 1 . 2]" 1
247 1 18 HIS HD2 1 19 CYS H 2.870 . 3.900 3.529 3.376 3.692 . 0 0 "[ . 1 . 2]" 1
248 1 18 HIS HD2 1 37 CYS QB 3.299 . 4.660 3.349 2.199 4.122 . 0 0 "[ . 1 . 2]" 1
249 1 18 HIS HE1 1 22 ILE MD 2.439 . 3.183 2.446 2.271 2.689 . 0 0 "[ . 1 . 2]" 1
250 1 18 HIS HE1 1 22 ILE HG13 3.024 . 4.167 4.217 4.176 4.257 0.090 16 0 "[ . 1 . 2]" 1
251 1 18 HIS HE1 1 22 ILE MG 3.142 . 5.000 5.045 4.938 5.137 0.137 8 0 "[ . 1 . 2]" 1
252 1 19 CYS H 1 19 CYS QB 2.193 . 2.794 2.505 2.246 2.557 . 0 0 "[ . 1 . 2]" 1
253 1 19 CYS H 1 20 LYS H 2.362 . 3.059 2.532 2.449 2.646 . 0 0 "[ . 1 . 2]" 1
254 1 19 CYS HA 1 19 CYS QB 2.308 . 2.974 2.331 2.306 2.444 . 0 0 "[ . 1 . 2]" 1
255 1 19 CYS HA 1 20 LYS H 2.288 . 2.942 2.701 2.673 2.737 . 0 0 "[ . 1 . 2]" 1
256 1 19 CYS HA 1 21 SER H 2.812 . 3.801 3.219 3.127 3.307 . 0 0 "[ . 1 . 2]" 1
257 1 19 CYS HA 1 22 ILE H 2.730 . 3.662 3.324 2.918 3.533 . 0 0 "[ . 1 . 2]" 1
258 1 19 CYS HA 1 22 ILE H 2.751 . 3.697 2.866 2.387 3.150 . 0 0 "[ . 1 . 2]" 1
259 1 19 CYS HA 1 22 ILE HB 2.829 . 3.829 3.016 2.813 3.156 . 0 0 "[ . 1 . 2]" 1
260 1 19 CYS HA 1 22 ILE MD 2.349 . 3.039 2.192 2.014 2.393 . 0 0 "[ . 1 . 2]" 1
261 1 19 CYS HA 1 22 ILE HG12 3.203 . 4.485 4.031 3.808 4.333 . 0 0 "[ . 1 . 2]" 1
262 1 19 CYS HA 1 22 ILE HG13 2.887 . 3.929 2.475 2.202 2.777 . 0 0 "[ . 1 . 2]" 1
263 1 19 CYS HA 1 22 ILE MG 3.090 . 4.283 4.209 4.030 4.319 0.036 12 0 "[ . 1 . 2]" 1
264 1 19 CYS HA 1 25 TYR QD 2.936 . 4.014 2.775 2.235 4.049 0.035 12 0 "[ . 1 . 2]" 1
265 1 19 CYS QB 1 20 LYS H 2.395 . 3.112 2.967 2.623 3.209 0.097 7 0 "[ . 1 . 2]" 1
266 1 19 CYS QB 1 25 TYR HB2 2.871 . 3.902 2.737 2.294 3.058 . 0 0 "[ . 1 . 2]" 1
267 1 19 CYS QB 1 25 TYR HB3 2.672 . 3.565 2.309 2.072 2.812 . 0 0 "[ . 1 . 2]" 1
268 1 19 CYS QB 1 25 TYR QD 3.088 . 4.280 2.434 2.089 3.556 . 0 0 "[ . 1 . 2]" 1
269 1 19 CYS QB 1 27 GLY H 3.011 . 4.144 3.651 3.465 3.846 . 0 0 "[ . 1 . 2]" 1
270 1 19 CYS QB 1 27 GLY HA2 2.981 . 4.092 3.064 2.790 3.491 . 0 0 "[ . 1 . 2]" 1
271 1 19 CYS QB 1 28 GLY H 3.306 . 4.672 3.691 3.531 3.849 . 0 0 "[ . 1 . 2]" 1
272 1 19 CYS QB 1 28 GLY HA2 3.069 . 4.246 3.681 3.441 3.933 . 0 0 "[ . 1 . 2]" 1
273 1 19 CYS QB 1 39 CYS HA 3.049 . 4.211 3.434 3.190 4.163 . 0 0 "[ . 1 . 2]" 1
274 1 19 CYS QB 1 39 CYS HB2 2.868 . 3.896 3.561 3.431 3.751 . 0 0 "[ . 1 . 2]" 1
275 1 19 CYS QB 1 40 TYR H 2.954 . 4.045 3.685 3.521 4.133 0.088 7 0 "[ . 1 . 2]" 1
276 1 19 CYS HB3 1 39 CYS HA 3.351 . 4.755 3.703 3.385 4.742 . 0 0 "[ . 1 . 2]" 1
277 1 20 LYS H 1 20 LYS HA 2.241 . 2.869 2.822 2.776 2.861 . 0 0 "[ . 1 . 2]" 1
278 1 20 LYS H 1 20 LYS QB 2.098 . 2.648 2.518 2.357 2.561 . 0 0 "[ . 1 . 2]" 1
279 1 20 LYS H 1 20 LYS HG2 2.254 . 2.889 2.204 1.957 3.613 0.724 8 2 "[ . + 1 . - 2]" 1
280 1 20 LYS H 1 21 SER H 2.344 . 3.031 2.563 2.417 2.732 . 0 0 "[ . 1 . 2]" 1
281 1 20 LYS HA 1 20 LYS QB 2.112 . 2.670 2.342 2.322 2.370 . 0 0 "[ . 1 . 2]" 1
282 1 20 LYS HA 1 20 LYS QE 2.950 . 4.038 3.873 3.350 4.217 0.179 8 0 "[ . 1 . 2]" 1
283 1 20 LYS HA 1 20 LYS HG2 2.278 . 2.927 2.987 2.515 3.094 0.167 5 0 "[ . 1 . 2]" 1
284 1 20 LYS HA 1 21 SER H 2.689 . 3.593 3.463 3.371 3.511 . 0 0 "[ . 1 . 2]" 1
285 1 20 LYS QB 1 20 LYS HE2 2.615 . 3.470 2.753 2.017 3.216 . 0 0 "[ . 1 . 2]" 1
286 1 20 LYS QB 1 21 SER H 2.641 . 3.513 2.801 2.580 3.125 . 0 0 "[ . 1 . 2]" 1
287 1 20 LYS QD 1 20 LYS HE2 2.219 . 2.835 2.123 2.109 2.128 . 0 0 "[ . 1 . 2]" 1
288 1 20 LYS HD2 1 20 LYS HG2 1.935 . 2.403 2.200 2.025 2.242 . 0 0 "[ . 1 . 2]" 1
289 1 20 LYS QD 1 27 GLY HA2 3.079 . 4.264 2.587 2.235 2.865 . 0 0 "[ . 1 . 2]" 1
290 1 20 LYS QE 1 20 LYS HG3 2.467 . 3.228 2.438 2.266 3.482 0.254 18 0 "[ . 1 . 2]" 1
291 1 20 LYS QG 1 21 SER H 2.978 . 4.087 4.001 3.856 4.183 0.096 18 0 "[ . 1 . 2]" 1
292 1 20 LYS HG2 1 27 GLY HA2 2.723 . 3.650 3.553 2.659 3.722 0.072 12 0 "[ . 1 . 2]" 1
293 1 21 SER H 1 21 SER HA 2.604 . 3.451 2.895 2.863 2.923 . 0 0 "[ . 1 . 2]" 1
294 1 21 SER H 1 21 SER HB2 2.579 . 3.410 2.617 2.483 3.536 0.126 12 0 "[ . 1 . 2]" 1
295 1 21 SER H 1 21 SER HB3 2.781 . 3.748 3.208 2.453 3.663 . 0 0 "[ . 1 . 2]" 1
296 1 21 SER H 1 22 ILE H 2.165 . 2.751 2.435 2.314 2.513 . 0 0 "[ . 1 . 2]" 1
297 1 21 SER H 1 22 ILE HG13 3.074 . 4.255 3.524 3.354 3.748 . 0 0 "[ . 1 . 2]" 1
298 1 21 SER HA 1 21 SER HB2 2.790 . 3.763 2.818 2.453 3.028 . 0 0 "[ . 1 . 2]" 1
299 1 21 SER HA 1 21 SER HB3 2.801 . 3.782 2.635 2.318 3.033 . 0 0 "[ . 1 . 2]" 1
300 1 21 SER HA 1 22 ILE H 2.935 . 4.012 2.708 2.617 2.780 . 0 0 "[ . 1 . 2]" 1
301 1 22 ILE H 1 22 ILE HA 2.486 . 3.259 2.929 2.906 2.938 . 0 0 "[ . 1 . 2]" 1
302 1 22 ILE H 1 22 ILE HB 2.134 . 2.703 2.644 2.588 2.701 . 0 0 "[ . 1 . 2]" 1
303 1 22 ILE H 1 22 ILE MD 2.832 . 3.835 3.801 3.662 3.879 0.044 19 0 "[ . 1 . 2]" 1
304 1 22 ILE H 1 22 ILE HG12 2.667 . 3.556 3.570 3.478 3.617 0.061 19 0 "[ . 1 . 2]" 1
305 1 22 ILE H 1 22 ILE HG13 2.376 . 3.082 2.404 2.280 2.499 . 0 0 "[ . 1 . 2]" 1
306 1 22 ILE H 1 22 ILE MG 2.568 . 5.000 3.836 3.803 3.863 . 0 0 "[ . 1 . 2]" 1
307 1 22 ILE HA 1 22 ILE HB 2.693 . 3.599 3.014 3.007 3.029 . 0 0 "[ . 1 . 2]" 1
308 1 22 ILE HA 1 22 ILE MD 2.767 . 5.000 3.854 3.817 3.898 . 0 0 "[ . 1 . 2]" 1
309 1 22 ILE HA 1 22 ILE HG12 2.408 . 3.133 2.622 2.563 2.703 . 0 0 "[ . 1 . 2]" 1
310 1 22 ILE HA 1 22 ILE HG13 2.494 . 3.272 3.170 3.138 3.202 . 0 0 "[ . 1 . 2]" 1
311 1 22 ILE HA 1 22 ILE MG 2.148 . 2.725 2.270 2.215 2.306 . 0 0 "[ . 1 . 2]" 1
312 1 22 ILE HA 1 23 LYS H 1.877 . 2.317 2.166 2.108 2.319 0.002 18 0 "[ . 1 . 2]" 1
313 1 22 ILE HB 1 22 ILE MD 2.249 . 2.881 2.419 2.338 2.448 . 0 0 "[ . 1 . 2]" 1
314 1 22 ILE HB 1 22 ILE HG12 2.612 . 3.465 3.020 3.011 3.024 . 0 0 "[ . 1 . 2]" 1
315 1 22 ILE HB 1 22 ILE MG 2.028 . 2.542 2.116 2.104 2.130 . 0 0 "[ . 1 . 2]" 1
316 1 22 ILE HB 1 23 LYS H 2.760 . 3.712 3.802 3.605 3.888 0.176 16 0 "[ . 1 . 2]" 1
317 1 22 ILE HB 1 25 TYR HB2 2.905 . 3.960 2.910 2.679 3.519 . 0 0 "[ . 1 . 2]" 1
318 1 22 ILE HB 1 25 TYR QD 2.055 . 2.583 2.401 1.901 2.623 0.040 6 0 "[ . 1 . 2]" 1
319 1 22 ILE HB 1 25 TYR QE 2.648 . 5.000 3.390 2.903 3.659 . 0 0 "[ . 1 . 2]" 1
320 1 22 ILE MD 1 22 ILE HG12 2.010 . 2.515 2.111 2.108 2.116 . 0 0 "[ . 1 . 2]" 1
321 1 22 ILE MD 1 22 ILE HG13 2.073 . 2.610 2.118 2.115 2.121 . 0 0 "[ . 1 . 2]" 1
322 1 22 ILE MD 1 22 ILE MG 1.941 . 2.412 1.777 1.716 1.864 . 0 0 "[ . 1 . 2]" 1
323 1 22 ILE MD 1 23 LYS H 3.326 . 4.709 4.804 4.676 4.855 0.146 4 0 "[ . 1 . 2]" 1
324 1 22 ILE MD 1 25 TYR QD 2.572 . 3.399 2.375 2.017 3.473 0.074 11 0 "[ . 1 . 2]" 1
325 1 22 ILE MD 1 25 TYR QE 2.420 . 3.152 2.422 2.190 3.314 0.162 12 0 "[ . 1 . 2]" 1
326 1 22 ILE HG12 1 23 LYS H 2.987 . 5.000 4.342 4.282 4.393 . 0 0 "[ . 1 . 2]" 1
327 1 22 ILE HG12 1 25 TYR QD 3.047 . 5.000 4.681 4.528 4.892 . 0 0 "[ . 1 . 2]" 1
328 1 22 ILE HG12 1 25 TYR QE 3.254 . 4.577 4.693 4.651 4.804 0.227 12 0 "[ . 1 . 2]" 1
329 1 22 ILE HG13 1 22 ILE MG 2.211 . 5.000 3.188 3.177 3.194 . 0 0 "[ . 1 . 2]" 1
330 1 22 ILE MG 1 23 LYS H 2.173 . 2.763 2.238 2.029 2.332 . 0 0 "[ . 1 . 2]" 1
331 1 22 ILE MG 1 23 LYS HA 3.025 . 4.169 4.092 3.964 4.169 . 0 0 "[ . 1 . 2]" 1
332 1 22 ILE MG 1 23 LYS QD 2.331 . 3.010 3.066 3.028 3.108 0.098 5 0 "[ . 1 . 2]" 1
333 1 22 ILE MG 1 23 LYS HG3 2.196 . 2.799 2.379 2.089 2.834 0.035 3 0 "[ . 1 . 2]" 1
334 1 22 ILE MG 1 24 GLY H 3.136 . 4.365 3.870 3.724 3.959 . 0 0 "[ . 1 . 2]" 1
335 1 22 ILE MG 1 25 TYR H 2.860 . 3.882 3.899 3.733 4.062 0.180 11 0 "[ . 1 . 2]" 1
336 1 22 ILE MG 1 25 TYR QD 2.147 . 5.000 3.098 2.565 3.312 . 0 0 "[ . 1 . 2]" 1
337 1 22 ILE MG 1 25 TYR QE 2.255 . 2.890 2.397 1.721 2.677 . 0 0 "[ . 1 . 2]" 1
338 1 23 LYS H 1 23 LYS HA 2.260 . 2.898 2.433 2.382 2.574 . 0 0 "[ . 1 . 2]" 1
339 1 23 LYS H 1 23 LYS HG2 2.674 . 3.568 2.258 1.870 2.570 . 0 0 "[ . 1 . 2]" 1
340 1 23 LYS H 1 23 LYS HG3 2.642 . 3.514 3.296 2.941 3.559 0.045 14 0 "[ . 1 . 2]" 1
341 1 23 LYS H 1 24 GLY H 2.902 . 5.000 4.086 3.916 4.187 . 0 0 "[ . 1 . 2]" 1
342 1 23 LYS HA 1 23 LYS HB2 2.224 . 2.842 2.671 2.617 2.803 . 0 0 "[ . 1 . 2]" 1
343 1 23 LYS HA 1 23 LYS HB3 2.231 . 2.853 2.245 2.209 2.270 . 0 0 "[ . 1 . 2]" 1
344 1 23 LYS HA 1 23 LYS QE 3.111 . 4.321 4.188 3.974 4.355 0.034 18 0 "[ . 1 . 2]" 1
345 1 23 LYS HA 1 23 LYS HG2 2.728 . 3.658 3.491 3.233 3.598 . 0 0 "[ . 1 . 2]" 1
346 1 23 LYS HA 1 23 LYS HG3 2.374 . 5.000 3.810 3.716 3.922 . 0 0 "[ . 1 . 2]" 1
347 1 23 LYS HA 1 24 GLY H 1.861 . 5.000 3.490 3.459 3.537 . 0 0 "[ . 1 . 2]" 1
348 1 23 LYS HA 1 25 TYR H 2.762 . 5.000 4.780 4.523 5.153 0.153 11 0 "[ . 1 . 2]" 1
349 1 23 LYS HB2 1 23 LYS HE2 2.190 . 2.790 2.064 1.848 2.118 . 0 0 "[ . 1 . 2]" 1
350 1 23 LYS HB2 1 23 LYS HG2 2.029 . 2.544 2.220 2.112 2.280 . 0 0 "[ . 1 . 2]" 1
351 1 23 LYS HB2 1 25 TYR H 2.934 . 4.010 3.991 3.846 4.099 0.089 6 0 "[ . 1 . 2]" 1
352 1 23 LYS HB2 1 23 LYS HE2 2.278 . 2.927 1.994 1.799 2.083 . 0 0 "[ . 1 . 2]" 1
353 1 23 LYS HB2 1 24 GLY H 2.609 . 3.460 1.973 1.820 2.122 . 0 0 "[ . 1 . 2]" 1
354 1 23 LYS HB3 1 23 LYS HG2 2.327 . 3.004 2.456 2.372 2.571 . 0 0 "[ . 1 . 2]" 1
355 1 23 LYS HB3 1 24 GLY H 2.738 . 3.675 3.424 3.354 3.481 . 0 0 "[ . 1 . 2]" 1
356 1 23 LYS QD 1 23 LYS HG3 1.860 . 2.292 2.218 2.167 2.343 0.051 18 0 "[ . 1 . 2]" 1
357 1 23 LYS QD 1 25 TYR QE 2.858 . 3.879 2.653 2.199 3.577 . 0 0 "[ . 1 . 2]" 1
358 1 23 LYS QE 1 23 LYS HG2 2.649 . 3.526 2.828 2.313 3.462 . 0 0 "[ . 1 . 2]" 1
359 1 23 LYS QE 1 23 LYS HG3 2.593 . 3.434 3.181 2.435 3.494 0.060 13 0 "[ . 1 . 2]" 1
360 1 23 LYS HG2 1 24 GLY H 2.738 . 3.675 3.406 3.139 3.691 0.016 12 0 "[ . 1 . 2]" 1
361 1 23 LYS HG2 1 25 TYR QE 2.696 . 3.605 3.125 2.444 3.411 . 0 0 "[ . 1 . 2]" 1
362 1 23 LYS HG3 1 24 GLY H 2.617 . 3.473 1.996 1.767 2.517 . 0 0 "[ . 1 . 2]" 1
363 1 23 LYS HG3 1 25 TYR QE 2.311 . 2.979 2.924 2.096 3.072 0.093 8 0 "[ . 1 . 2]" 1
364 1 24 GLY H 1 24 GLY HA2 2.540 . 3.346 2.943 2.868 2.954 . 0 0 "[ . 1 . 2]" 1
365 1 24 GLY H 1 24 GLY HA3 2.290 . 2.945 2.517 2.392 2.696 . 0 0 "[ . 1 . 2]" 1
366 1 24 GLY H 1 25 TYR H 2.256 . 2.892 2.405 2.281 2.581 . 0 0 "[ . 1 . 2]" 1
367 1 24 GLY HA2 1 25 TYR H 3.013 . 4.148 2.973 2.718 3.148 . 0 0 "[ . 1 . 2]" 1
368 1 24 GLY HA3 1 25 TYR H 3.030 . 4.178 3.464 3.349 3.541 . 0 0 "[ . 1 . 2]" 1
369 1 24 GLY HA3 1 25 TYR QD 3.113 . 4.325 4.384 3.934 5.321 0.996 11 2 "[ . 1+- . 2]" 1
370 1 25 TYR H 1 25 TYR HB2 2.320 . 2.993 2.471 2.422 2.556 . 0 0 "[ . 1 . 2]" 1
371 1 25 TYR H 1 25 TYR HB3 2.625 . 5.000 3.609 3.593 3.628 . 0 0 "[ . 1 . 2]" 1
372 1 25 TYR H 1 25 TYR QD 2.721 . 3.646 2.572 2.051 2.760 . 0 0 "[ . 1 . 2]" 1
373 1 25 TYR HB2 1 25 TYR QD 2.326 . 3.002 2.579 2.413 2.653 . 0 0 "[ . 1 . 2]" 1
374 1 25 TYR HB2 1 26 LYS H 3.017 . 4.155 3.963 3.570 4.195 0.040 3 0 "[ . 1 . 2]" 1
375 1 25 TYR HB3 1 25 TYR QD 2.095 . 2.644 2.233 2.113 2.356 . 0 0 "[ . 1 . 2]" 1
376 1 25 TYR HB3 1 25 TYR QE 2.822 . 5.000 4.471 4.389 4.496 . 0 0 "[ . 1 . 2]" 1
377 1 25 TYR HB3 1 26 LYS H 2.627 . 3.490 2.863 2.231 3.278 . 0 0 "[ . 1 . 2]" 1
378 1 25 TYR HB3 1 39 CYS HB2 3.050 . 4.213 3.931 3.529 4.241 0.028 11 0 "[ . 1 . 2]" 1
379 1 25 TYR HB3 1 39 CYS HB3 2.767 . 3.724 2.563 2.176 2.908 . 0 0 "[ . 1 . 2]" 1
380 1 25 TYR QD 1 26 LYS H 3.126 . 4.348 4.055 3.368 4.349 0.001 18 0 "[ . 1 . 2]" 1
381 1 25 TYR QD 1 39 CYS HB2 2.633 . 3.500 3.079 2.585 3.404 . 0 0 "[ . 1 . 2]" 1
382 1 25 TYR QE 1 39 CYS HB2 2.984 . 4.097 3.330 2.842 3.760 . 0 0 "[ . 1 . 2]" 1
383 1 26 LYS H 1 26 LYS HB2 2.761 . 3.714 2.801 2.648 2.924 . 0 0 "[ . 1 . 2]" 1
384 1 26 LYS H 1 26 LYS HB3 2.418 . 3.149 2.339 2.245 2.436 . 0 0 "[ . 1 . 2]" 1
385 1 26 LYS H 1 27 GLY H 2.049 . 2.574 2.364 2.170 2.580 0.006 3 0 "[ . 1 . 2]" 1
386 1 26 LYS H 1 40 TYR H 3.472 . 4.979 3.710 3.469 3.997 . 0 0 "[ . 1 . 2]" 1
387 1 26 LYS HA 1 26 LYS HB2 2.724 . 3.651 2.404 2.361 2.447 . 0 0 "[ . 1 . 2]" 1
388 1 26 LYS HA 1 26 LYS HB3 2.684 . 3.584 3.018 3.006 3.026 . 0 0 "[ . 1 . 2]" 1
389 1 26 LYS HA 1 26 LYS HG3 2.893 . 3.939 2.627 2.498 2.740 . 0 0 "[ . 1 . 2]" 1
390 1 26 LYS HB2 1 26 LYS QG 2.071 . 2.607 2.378 2.322 2.465 . 0 0 "[ . 1 . 2]" 1
391 1 26 LYS HB2 1 26 LYS HG3 2.032 . 2.548 2.178 2.094 2.350 . 0 0 "[ . 1 . 2]" 1
392 1 26 LYS HB2 1 40 TYR QD 2.836 . 3.841 3.824 3.629 3.887 0.046 6 0 "[ . 1 . 2]" 1
393 1 26 LYS HB2 1 40 TYR QE 2.624 . 5.000 4.584 4.299 4.789 . 0 0 "[ . 1 . 2]" 1
394 1 26 LYS HB3 1 40 TYR QE 2.348 . 3.037 3.108 2.788 3.415 0.378 17 0 "[ . 1 . 2]" 1
395 1 26 LYS HB3 1 27 GLY H 2.788 . 3.760 2.539 2.388 2.711 . 0 0 "[ . 1 . 2]" 1
396 1 26 LYS HB3 1 40 TYR H 3.039 . 4.193 4.293 4.194 4.377 0.184 18 0 "[ . 1 . 2]" 1
397 1 26 LYS HB3 1 40 TYR QD 2.374 . 3.078 2.328 1.964 2.426 . 0 0 "[ . 1 . 2]" 1
398 1 26 LYS QE 1 40 TYR QE 2.864 . 3.889 2.139 1.882 3.283 . 0 0 "[ . 1 . 2]" 1
399 1 26 LYS HE2 1 40 TYR QD 2.544 . 3.353 3.102 2.101 4.322 0.969 4 6 "[ * +*** 1 -. 2]" 1
400 1 26 LYS HE2 1 40 TYR QE 2.687 . 3.590 3.145 1.944 4.463 0.873 14 1 "[ . 1 +. 2]" 1
401 1 26 LYS QG 1 27 GLY HA2 3.006 . 4.136 4.191 4.085 4.237 0.101 15 0 "[ . 1 . 2]" 1
402 1 26 LYS HG2 1 27 GLY H 2.718 . 3.642 3.467 3.187 3.653 0.011 8 0 "[ . 1 . 2]" 1
403 1 26 LYS HG2 1 40 TYR QD 3.014 . 4.150 3.044 2.153 3.264 . 0 0 "[ . 1 . 2]" 1
404 1 26 LYS HG2 1 40 TYR QE 2.467 . 3.228 2.245 2.072 2.551 . 0 0 "[ . 1 . 2]" 1
405 1 26 LYS HG2 1 40 TYR QD 2.668 . 3.558 3.379 3.015 3.659 0.101 13 0 "[ . 1 . 2]" 1
406 1 27 GLY H 1 27 GLY HA2 2.459 . 3.215 2.874 2.836 2.915 . 0 0 "[ . 1 . 2]" 1
407 1 27 GLY H 1 27 GLY HA2 2.261 . 2.900 2.322 2.214 2.446 . 0 0 "[ . 1 . 2]" 1
408 1 27 GLY H 1 27 GLY HA3 2.555 . 3.371 2.723 2.671 2.767 . 0 0 "[ . 1 . 2]" 1
409 1 27 GLY H 1 28 GLY H 3.400 . 4.845 4.349 4.296 4.386 . 0 0 "[ . 1 . 2]" 1
410 1 27 GLY H 1 40 TYR H 2.694 . 3.601 2.753 2.567 2.865 . 0 0 "[ . 1 . 2]" 1
411 1 27 GLY HA2 1 28 GLY H 2.462 . 3.220 2.639 2.530 2.748 . 0 0 "[ . 1 . 2]" 1
412 1 27 GLY HA2 1 28 GLY H 2.508 . 3.294 2.199 2.146 2.272 . 0 0 "[ . 1 . 2]" 1
413 1 27 GLY HA3 1 28 GLY H 2.374 . 3.079 2.476 2.390 2.571 . 0 0 "[ . 1 . 2]" 1
414 1 27 GLY HA3 1 28 GLY H 2.263 . 2.903 2.338 2.281 2.402 . 0 0 "[ . 1 . 2]" 1
415 1 28 GLY H 1 40 TYR QE 2.827 . 3.826 3.613 3.124 3.889 0.063 3 0 "[ . 1 . 2]" 1
416 1 28 GLY HA2 1 29 TYR H 2.981 . 4.092 2.304 2.190 2.442 . 0 0 "[ . 1 . 2]" 1
417 1 28 GLY HA2 1 39 CYS HA 3.182 . 4.447 2.075 1.896 2.357 0.021 5 0 "[ . 1 . 2]" 1
418 1 29 TYR H 1 29 TYR HB2 3.246 . 4.563 3.982 3.859 4.054 . 0 0 "[ . 1 . 2]" 1
419 1 29 TYR H 1 29 TYR HB3 3.262 . 4.592 3.369 3.228 3.598 . 0 0 "[ . 1 . 2]" 1
420 1 29 TYR H 1 29 TYR QD 2.743 . 3.683 2.414 2.112 2.610 . 0 0 "[ . 1 . 2]" 1
421 1 29 TYR H 1 38 LYS H 2.753 . 3.700 3.271 3.110 3.443 . 0 0 "[ . 1 . 2]" 1
422 1 29 TYR H 1 38 LYS HB2 3.264 . 5.000 4.977 4.809 5.053 0.053 8 0 "[ . 1 . 2]" 1
423 1 29 TYR H 1 38 LYS HB3 2.848 . 3.862 3.619 3.332 3.877 0.015 7 0 "[ . 1 . 2]" 1
424 1 29 TYR H 1 40 TYR QE 3.347 . 4.747 3.941 3.436 4.622 . 0 0 "[ . 1 . 2]" 1
425 1 29 TYR HB2 1 29 TYR QD 2.295 . 2.953 2.312 2.262 2.766 . 0 0 "[ . 1 . 2]" 1
426 1 29 TYR HB2 1 30 CYS H 2.568 . 3.392 2.660 2.481 2.799 . 0 0 "[ . 1 . 2]" 1
427 1 29 TYR HB3 1 29 TYR QD 2.315 . 2.985 2.574 2.389 2.644 . 0 0 "[ . 1 . 2]" 1
428 1 29 TYR HB3 1 29 TYR QD 2.198 . 2.802 2.197 2.123 2.275 . 0 0 "[ . 1 . 2]" 1
429 1 29 TYR HB3 1 40 TYR QE 2.705 . 3.619 2.785 2.292 3.433 . 0 0 "[ . 1 . 2]" 1
430 1 29 TYR HB3 1 29 TYR QE 2.698 . 3.608 2.751 2.286 3.322 . 0 0 "[ . 1 . 2]" 1
431 1 29 TYR HB3 1 30 CYS H 2.881 . 3.919 3.923 3.618 4.013 0.094 11 0 "[ . 1 . 2]" 1
432 1 29 TYR QD 1 30 CYS H 3.048 . 4.210 3.738 3.436 4.049 . 0 0 "[ . 1 . 2]" 1
433 1 29 TYR QD 1 38 LYS H 3.338 . 4.731 4.474 3.245 4.742 0.011 10 0 "[ . 1 . 2]" 1
434 1 29 TYR QD 1 38 LYS HB3 2.724 . 3.652 3.546 2.173 3.689 0.037 18 0 "[ . 1 . 2]" 1
435 1 29 TYR QE 1 38 LYS QE 3.008 . 4.139 3.261 2.858 4.150 0.011 8 0 "[ . 1 . 2]" 1
436 1 29 TYR QE 1 38 LYS QG 2.831 . 3.833 3.285 1.820 3.875 0.042 18 0 "[ . 1 . 2]" 1
437 1 29 TYR QE 1 39 CYS H 3.309 . 4.677 4.711 4.585 4.775 0.098 3 0 "[ . 1 . 2]" 1
438 1 30 CYS H 1 30 CYS QB 2.327 . 3.004 2.648 2.490 2.892 . 0 0 "[ . 1 . 2]" 1
439 1 30 CYS H 1 31 ALA H 3.439 . 4.917 4.393 4.075 4.504 . 0 0 "[ . 1 . 2]" 1
440 1 30 CYS HA 1 31 ALA H 2.197 . 2.800 2.164 2.138 2.209 . 0 0 "[ . 1 . 2]" 1
441 1 30 CYS HA 1 31 ALA MB 2.945 . 4.029 3.992 3.951 4.056 0.027 7 0 "[ . 1 . 2]" 1
442 1 30 CYS HA 1 37 CYS HA 3.191 . 4.464 2.604 2.267 3.002 . 0 0 "[ . 1 . 2]" 1
443 1 30 CYS HA 1 38 LYS H 3.306 . 4.672 3.269 2.914 3.965 . 0 0 "[ . 1 . 2]" 1
444 1 30 CYS QB 1 31 ALA H 2.946 . 4.031 3.443 3.277 3.667 . 0 0 "[ . 1 . 2]" 1
445 1 30 CYS QB 1 33 GLY H 3.079 . 4.264 3.923 3.700 4.169 . 0 0 "[ . 1 . 2]" 1
446 1 30 CYS QB 1 34 GLY HA2 2.640 . 3.511 1.860 1.756 1.997 0.013 6 0 "[ . 1 . 2]" 1
447 1 30 CYS QB 1 34 GLY HA3 3.141 . 4.374 3.383 3.236 3.468 . 0 0 "[ . 1 . 2]" 1
448 1 31 ALA H 1 31 ALA MB 2.173 . 2.764 2.265 2.198 2.306 . 0 0 "[ . 1 . 2]" 1
449 1 31 ALA H 1 32 LYS H 3.615 . 5.249 2.565 2.347 2.884 . 0 0 "[ . 1 . 2]" 1
450 1 31 ALA H 1 36 VAL H 2.849 . 3.863 3.855 3.552 3.959 0.096 18 0 "[ . 1 . 2]" 1
451 1 31 ALA H 1 36 VAL HB 2.940 . 5.000 5.056 4.748 5.196 0.196 8 0 "[ . 1 . 2]" 1
452 1 31 ALA H 1 36 VAL MG1 3.245 . 4.561 2.676 2.202 4.418 . 0 0 "[ . 1 . 2]" 1
453 1 31 ALA H 1 36 VAL MG2 3.049 . 4.211 3.225 2.028 3.714 . 0 0 "[ . 1 . 2]" 1
454 1 31 ALA H 1 38 LYS H 3.125 . 4.346 3.041 2.680 3.307 . 0 0 "[ . 1 . 2]" 1
455 1 31 ALA MB 1 32 LYS H 2.038 . 2.557 2.466 2.111 2.607 0.050 15 0 "[ . 1 . 2]" 1
456 1 31 ALA MB 1 33 GLY H 2.705 . 5.000 4.778 4.270 5.102 0.102 4 0 "[ . 1 . 2]" 1
457 1 31 ALA MB 1 36 VAL H 2.785 . 5.000 4.324 3.986 4.594 . 0 0 "[ . 1 . 2]" 1
458 1 31 ALA MB 1 36 VAL MG1 2.452 . 3.204 2.136 1.789 3.443 0.239 6 0 "[ . 1 . 2]" 1
459 1 31 ALA MB 1 38 LYS H 2.694 . 3.601 3.227 2.408 3.655 0.054 18 0 "[ . 1 . 2]" 1
460 1 32 LYS H 1 32 LYS HB2 2.469 . 3.231 2.600 2.423 2.728 . 0 0 "[ . 1 . 2]" 1
461 1 32 LYS H 1 32 LYS HB3 3.038 . 4.192 3.677 2.530 3.827 . 0 0 "[ . 1 . 2]" 1
462 1 32 LYS H 1 36 VAL H 3.304 . 4.669 3.048 2.695 3.288 . 0 0 "[ . 1 . 2]" 1
463 1 32 LYS H 1 36 VAL MG1 3.230 . 4.534 2.095 1.860 3.049 0.066 17 0 "[ . 1 . 2]" 1
464 1 32 LYS HA 1 32 LYS QD 2.586 . 3.422 2.341 1.984 3.698 0.276 8 0 "[ . 1 . 2]" 1
465 1 32 LYS HA 1 32 LYS HG2 2.460 . 3.217 2.980 2.334 3.729 0.512 2 1 "[ + . 1 . 2]" 1
466 1 32 LYS HA 1 33 GLY H 2.178 . 5.000 2.533 2.359 2.838 . 0 0 "[ . 1 . 2]" 1
467 1 32 LYS HA 1 34 GLY H 2.962 . 5.000 4.577 4.282 4.968 . 0 0 "[ . 1 . 2]" 1
468 1 32 LYS HB2 1 32 LYS HG3 2.107 . 2.662 2.418 2.257 3.001 0.339 2 0 "[ . 1 . 2]" 1
469 1 32 LYS HB2 1 36 VAL H 2.911 . 3.970 3.474 2.624 4.704 0.734 2 1 "[ + . 1 . 2]" 1
470 1 32 LYS HB2 1 36 VAL MG1 2.079 . 2.619 2.159 1.898 2.461 . 0 0 "[ . 1 . 2]" 1
471 1 32 LYS HB3 1 32 LYS HG3 2.313 . 2.982 2.527 2.400 2.982 . 0 0 "[ . 1 . 2]" 1
472 1 32 LYS HB3 1 33 GLY H 2.989 . 5.000 4.315 4.182 4.490 . 0 0 "[ . 1 . 2]" 1
473 1 32 LYS QE 1 32 LYS HG2 2.494 . 3.272 2.816 2.345 3.466 0.194 16 0 "[ . 1 . 2]" 1
474 1 32 LYS HG2 1 36 VAL MG1 2.667 . 3.556 2.702 1.934 3.580 0.024 8 0 "[ . 1 . 2]" 1
475 1 33 GLY H 1 33 GLY HA2 2.701 . 3.613 2.316 2.295 2.344 . 0 0 "[ . 1 . 2]" 1
476 1 33 GLY H 1 33 GLY HA3 2.394 . 3.110 2.876 2.822 2.914 . 0 0 "[ . 1 . 2]" 1
477 1 33 GLY H 1 34 GLY H 2.518 . 3.310 2.851 2.380 3.546 0.236 14 0 "[ . 1 . 2]" 1
478 1 33 GLY HA3 1 34 GLY H 2.549 . 3.361 2.634 2.290 2.793 . 0 0 "[ . 1 . 2]" 1
479 1 34 GLY H 1 34 GLY HA2 2.392 . 3.107 2.491 2.291 2.879 . 0 0 "[ . 1 . 2]" 1
480 1 34 GLY H 1 34 GLY HA2 2.414 . 3.142 2.384 2.189 2.664 . 0 0 "[ . 1 . 2]" 1
481 1 34 GLY H 1 34 GLY HA3 2.538 . 3.343 2.855 2.740 2.932 . 0 0 "[ . 1 . 2]" 1
482 1 34 GLY H 1 34 GLY HA3 2.597 . 3.440 2.676 2.561 2.759 . 0 0 "[ . 1 . 2]" 1
483 1 34 GLY H 1 35 PHE QD 2.457 . 3.212 2.621 1.800 3.204 . 0 0 "[ . 1 . 2]" 1
484 1 35 PHE H 1 35 PHE HB2 2.269 . 2.912 2.393 2.283 2.545 . 0 0 "[ . 1 . 2]" 1
485 1 35 PHE H 1 35 PHE HB3 2.772 . 3.733 3.605 3.545 3.719 . 0 0 "[ . 1 . 2]" 1
486 1 35 PHE HA 1 35 PHE HB2 2.705 . 3.619 3.011 2.993 3.026 . 0 0 "[ . 1 . 2]" 1
487 1 35 PHE HA 1 35 PHE HB3 2.681 . 3.580 2.565 2.493 2.629 . 0 0 "[ . 1 . 2]" 1
488 1 35 PHE HA 1 35 PHE QD 2.494 . 3.271 2.761 2.246 3.128 . 0 0 "[ . 1 . 2]" 1
489 1 35 PHE HB2 1 35 PHE QD 2.171 . 2.760 2.345 2.261 2.497 . 0 0 "[ . 1 . 2]" 1
490 1 35 PHE HB2 1 36 VAL H 2.637 . 3.506 2.601 1.989 3.461 . 0 0 "[ . 1 . 2]" 1
491 1 35 PHE HB2 1 36 VAL MG1 2.544 . 3.353 2.930 2.645 3.137 . 0 0 "[ . 1 . 2]" 1
492 1 35 PHE HB3 1 35 PHE QD 2.232 . 2.855 2.454 2.311 2.648 . 0 0 "[ . 1 . 2]" 1
493 1 35 PHE HB3 1 36 VAL MG1 2.704 . 3.618 3.620 3.032 3.743 0.125 3 0 "[ . 1 . 2]" 1
494 1 35 PHE QD 1 36 VAL MG1 3.047 . 5.000 4.465 4.013 4.729 . 0 0 "[ . 1 . 2]" 1
495 1 36 VAL H 1 36 VAL HB 2.159 . 5.000 3.227 2.805 3.929 . 0 0 "[ . 1 . 2]" 1
496 1 36 VAL H 1 36 VAL MG1 2.353 . 3.045 2.011 1.715 2.610 . 0 0 "[ . 1 . 2]" 1
497 1 36 VAL H 1 36 VAL MG2 2.673 . 5.000 3.583 2.437 3.976 . 0 0 "[ . 1 . 2]" 1
498 1 36 VAL HA 1 36 VAL HB 2.986 . 4.101 2.335 2.302 2.384 . 0 0 "[ . 1 . 2]" 1
499 1 36 VAL HA 1 36 VAL MG1 2.518 . 3.310 3.090 2.582 3.195 . 0 0 "[ . 1 . 2]" 1
500 1 36 VAL HA 1 36 VAL MG2 2.491 . 3.266 2.619 2.447 3.172 . 0 0 "[ . 1 . 2]" 1
501 1 36 VAL HA 1 37 CYS H 2.423 . 3.157 2.142 2.051 2.340 . 0 0 "[ . 1 . 2]" 1
502 1 36 VAL HB 1 36 VAL MG1 1.993 . 2.490 2.117 2.111 2.123 . 0 0 "[ . 1 . 2]" 1
503 1 36 VAL HB 1 36 VAL MG2 1.928 . 2.393 2.126 2.118 2.130 . 0 0 "[ . 1 . 2]" 1
504 1 36 VAL HB 1 37 CYS H 2.903 . 3.956 3.808 2.581 4.121 0.165 19 0 "[ . 1 . 2]" 1
505 1 36 VAL MG1 1 37 CYS H 2.812 . 5.000 4.117 3.976 4.238 . 0 0 "[ . 1 . 2]" 1
506 1 36 VAL MG2 1 37 CYS H 2.416 . 3.146 2.694 2.499 3.190 0.044 18 0 "[ . 1 . 2]" 1
507 1 36 VAL MG2 1 38 LYS H 2.983 . 4.095 3.011 2.532 3.354 . 0 0 "[ . 1 . 2]" 1
508 1 36 VAL MG2 1 38 LYS HA 2.840 . 3.848 3.406 3.073 3.904 0.056 2 0 "[ . 1 . 2]" 1
509 1 36 VAL MG2 1 38 LYS HB2 2.336 . 3.018 2.844 2.388 3.097 0.079 8 0 "[ . 1 . 2]" 1
510 1 36 VAL MG2 1 38 LYS HB3 2.500 . 5.000 4.062 3.441 4.428 . 0 0 "[ . 1 . 2]" 1
511 1 37 CYS H 1 37 CYS HA 2.955 . 4.047 2.918 2.876 2.940 . 0 0 "[ . 1 . 2]" 1
512 1 37 CYS H 1 37 CYS QB 2.679 . 3.173 2.357 2.273 2.477 . 0 0 "[ . 1 . 2]" 1
513 1 37 CYS H 1 38 LYS H 2.878 . 3.914 4.007 3.914 4.099 0.185 11 0 "[ . 1 . 2]" 1
514 1 37 CYS HA 1 37 CYS QB 2.975 . 3.831 2.379 2.337 2.478 . 0 0 "[ . 1 . 2]" 1
515 1 37 CYS HA 1 38 LYS H 2.558 . 3.376 2.197 2.084 2.315 . 0 0 "[ . 1 . 2]" 1
516 1 38 LYS H 1 38 LYS HA 2.836 . 3.841 2.890 2.842 2.926 . 0 0 "[ . 1 . 2]" 1
517 1 38 LYS H 1 38 LYS HB2 2.402 . 3.123 2.646 2.505 2.836 . 0 0 "[ . 1 . 2]" 1
518 1 38 LYS H 1 38 LYS HB3 2.266 . 2.908 2.508 2.278 2.661 . 0 0 "[ . 1 . 2]" 1
519 1 38 LYS H 1 38 LYS QG 2.911 . 3.970 3.998 3.910 4.076 0.106 18 0 "[ . 1 . 2]" 1
520 1 38 LYS H 1 39 CYS H 3.545 . 5.116 4.563 4.537 4.606 . 0 0 "[ . 1 . 2]" 1
521 1 38 LYS HA 1 38 LYS HB2 2.514 . 3.304 2.484 2.368 2.558 . 0 0 "[ . 1 . 2]" 1
522 1 38 LYS HA 1 38 LYS HB3 2.646 . 3.521 3.020 2.999 3.030 . 0 0 "[ . 1 . 2]" 1
523 1 38 LYS HA 1 38 LYS HG3 2.772 . 3.733 3.091 2.694 3.559 . 0 0 "[ . 1 . 2]" 1
524 1 38 LYS HA 1 39 CYS H 2.127 . 2.693 2.304 2.178 2.426 . 0 0 "[ . 1 . 2]" 1
525 1 38 LYS HB2 1 38 LYS QD 2.501 . 3.283 2.740 2.375 3.210 . 0 0 "[ . 1 . 2]" 1
526 1 38 LYS HB2 1 39 CYS H 2.942 . 4.024 3.950 3.784 4.139 0.115 7 0 "[ . 1 . 2]" 1
527 1 38 LYS HB3 1 39 CYS H 2.889 . 3.932 3.734 3.550 4.117 0.185 13 0 "[ . 1 . 2]" 1
528 1 38 LYS QD 1 38 LYS QE 2.362 . 3.060 2.027 1.998 2.093 . 0 0 "[ . 1 . 2]" 1
529 1 38 LYS QD 1 39 CYS H 2.907 . 3.963 3.000 1.825 3.866 0.026 3 0 "[ . 1 . 2]" 1
530 1 38 LYS QE 1 38 LYS HG2 2.671 . 3.563 2.486 2.163 2.882 . 0 0 "[ . 1 . 2]" 1
531 1 38 LYS QE 1 38 LYS HG3 2.792 . 3.766 2.637 2.364 3.064 . 0 0 "[ . 1 . 2]" 1
532 1 38 LYS QE 1 40 TYR HB3 2.493 . 3.270 3.334 3.213 3.409 0.139 3 0 "[ . 1 . 2]" 1
533 1 38 LYS HG3 1 39 CYS H 2.817 . 3.809 3.176 2.595 4.123 0.314 7 0 "[ . 1 . 2]" 1
534 1 39 CYS H 1 39 CYS HA 2.866 . 3.893 2.940 2.918 2.949 . 0 0 "[ . 1 . 2]" 1
535 1 39 CYS H 1 39 CYS HB2 2.311 . 2.978 2.735 2.663 2.877 . 0 0 "[ . 1 . 2]" 1
536 1 39 CYS H 1 39 CYS HB3 2.712 . 5.000 3.810 3.761 3.899 . 0 0 "[ . 1 . 2]" 1
537 1 39 CYS H 1 40 TYR H 3.219 . 4.514 4.450 4.380 4.507 . 0 0 "[ . 1 . 2]" 1
538 1 39 CYS HA 1 39 CYS HB2 2.640 . 3.511 3.022 3.017 3.027 . 0 0 "[ . 1 . 2]" 1
539 1 39 CYS HA 1 39 CYS HB3 2.490 . 3.265 2.423 2.395 2.482 . 0 0 "[ . 1 . 2]" 1
540 1 39 CYS HA 1 40 TYR H 2.366 . 3.066 2.344 2.278 2.406 . 0 0 "[ . 1 . 2]" 1
541 1 39 CYS HB2 1 40 TYR H 2.709 . 3.626 3.655 3.597 3.711 0.085 17 0 "[ . 1 . 2]" 1
542 1 39 CYS HB3 1 40 TYR H 2.491 . 3.267 2.647 2.446 2.725 . 0 0 "[ . 1 . 2]" 1
543 1 40 TYR H 1 40 TYR HB2 2.796 . 3.773 3.799 3.727 3.844 0.071 6 0 "[ . 1 . 2]" 1
544 1 40 TYR H 1 40 TYR HB3 3.238 . 4.548 3.446 3.385 3.584 . 0 0 "[ . 1 . 2]" 1
545 1 40 TYR H 1 40 TYR QD 2.581 . 3.414 3.089 2.823 3.247 . 0 0 "[ . 1 . 2]" 1
546 1 40 TYR H 1 40 TYR QE 3.409 . 4.862 4.255 4.057 4.418 . 0 0 "[ . 1 . 2]" 1
547 1 40 TYR HB2 1 40 TYR QD 2.142 . 2.716 2.430 2.326 2.614 . 0 0 "[ . 1 . 2]" 1
548 1 40 TYR HB3 1 40 TYR QD 2.236 . 2.861 2.386 2.275 2.522 . 0 0 "[ . 1 . 2]" 1
stop_
save_
Contact the webmaster for help, if required. Tuesday, May 21, 2024 11:10:29 PM GMT (wattos1)