NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
580577 |
2mdc   |
19483 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2mdc
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 341
_Distance_constraint_stats_list.Viol_count 1113
_Distance_constraint_stats_list.Viol_total 2294.475
_Distance_constraint_stats_list.Viol_max 0.994
_Distance_constraint_stats_list.Viol_rms 0.0876
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0299
_Distance_constraint_stats_list.Viol_average_violations_only 0.1374
_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 SER 0.282 0.089 5 0 "[ . 1 .]"
1 3 LYS 0.526 0.137 9 0 "[ . 1 .]"
1 4 PRO 12.384 0.500 9 0 "[ . 1 .]"
1 5 LYS 6.819 0.898 11 4 "[ *- * 1+ .]"
1 6 THR 1.921 0.176 9 0 "[ . 1 .]"
1 7 ILE 3.995 0.611 6 1 "[ .+ 1 .]"
1 8 VAL 0.149 0.067 7 0 "[ . 1 .]"
1 9 LEU 6.349 0.798 6 1 "[ .+ 1 .]"
1 11 PRO 2.339 0.328 6 0 "[ . 1 .]"
1 12 ASN 6.163 0.631 15 1 "[ . 1 +]"
1 13 TRP 16.582 0.989 6 3 "[ .+ *- .]"
1 14 LYS 17.036 0.989 6 3 "[ .+ *- .]"
1 15 THR 11.091 0.688 4 1 "[ +. 1 .]"
1 16 ALA 6.443 0.442 10 0 "[ . 1 .]"
1 17 ARG 2.369 0.353 15 0 "[ . 1 .]"
1 18 ASP 0.000 0.000 . 0 "[ . 1 .]"
1 20 GLU 5.409 0.981 15 3 "[ . *- 1 +]"
1 21 GLY 0.812 0.187 11 0 "[ . 1 .]"
1 22 LYS 5.059 0.399 10 0 "[ . 1 .]"
1 23 ILE 7.843 0.688 4 1 "[ +. 1 .]"
1 24 TYR 3.422 0.256 14 0 "[ . 1 .]"
1 25 TYR 12.896 0.695 4 5 "[ +.* *1 -*.]"
1 26 TYR 6.829 0.262 3 0 "[ . 1 .]"
1 27 HIS 4.583 0.302 11 0 "[ . 1 .]"
1 28 VAL 7.842 0.773 11 2 "[ .- 1+ .]"
1 29 ILE 4.244 0.631 15 1 "[ . 1 +]"
1 30 THR 3.343 0.156 3 0 "[ . 1 .]"
1 31 ARG 1.433 0.150 4 0 "[ . 1 .]"
1 32 GLN 11.815 0.404 7 0 "[ . 1 .]"
1 33 THR 5.172 0.226 5 0 "[ . 1 .]"
1 34 GLN 16.869 0.915 12 7 "[ *.* *1 +-**]"
1 35 TRP 5.841 0.788 3 1 "[ + . 1 .]"
1 36 ASP 8.037 0.788 3 2 "[ +-. 1 .]"
1 38 PRO 0.000 0.000 . 0 "[ . 1 .]"
1 39 THR 5.733 0.451 3 0 "[ . 1 .]"
1 40 TRP 3.382 0.278 7 0 "[ . 1 .]"
1 41 GLU 10.517 0.451 3 0 "[ . 1 .]"
1 42 SER 1.951 0.356 2 0 "[ . 1 .]"
1 43 PRO 10.706 0.500 9 0 "[ . 1 .]"
1 44 GLY 8.026 0.613 15 1 "[ . 1 +]"
1 45 ASP 5.558 0.994 15 1 "[ . 1 +]"
1 46 ASP 1.481 0.994 15 1 "[ . 1 +]"
1 47 ALA 0.533 0.179 13 0 "[ . 1 .]"
1 48 SER 1.277 0.277 7 0 "[ . 1 .]"
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 SER HA 1 2 SER QB 2.230 . 2.852 2.309 2.163 2.393 . 0 0 "[ . 1 .]" 1
2 1 2 SER HA 1 3 LYS H 2.505 . 3.290 2.818 2.168 3.379 0.089 5 0 "[ . 1 .]" 1
3 1 2 SER QB 1 3 LYS H 3.546 . 5.118 3.597 2.846 4.038 . 0 0 "[ . 1 .]" 1
4 1 2 SER QB 1 48 SER H 3.230 . 4.534 4.173 2.794 4.506 . 0 0 "[ . 1 .]" 1
5 1 3 LYS H 1 48 SER QB 4.416 . 6.853 5.900 5.405 6.442 . 0 0 "[ . 1 .]" 1
6 1 3 LYS HA 1 4 PRO HD2 2.459 . 2.874 2.007 1.596 2.324 0.107 9 0 "[ . 1 .]" 1
7 1 3 LYS HA 1 4 PRO HD3 2.073 . 2.610 2.361 2.118 2.747 0.137 9 0 "[ . 1 .]" 1
8 1 4 PRO HA 1 4 PRO HB3 2.156 . 2.737 2.279 2.224 2.313 . 0 0 "[ . 1 .]" 1
9 1 4 PRO HA 1 4 PRO QG 2.295 . 2.954 3.400 3.337 3.442 0.488 13 0 "[ . 1 .]" 1
10 1 4 PRO HA 1 5 LYS H 2.230 . 2.852 2.220 2.072 2.314 . 0 0 "[ . 1 .]" 1
11 1 4 PRO HA 1 41 GLU QB 2.789 . 3.761 3.791 2.955 3.958 0.197 5 0 "[ . 1 .]" 1
12 1 4 PRO HA 1 43 PRO QD 3.414 . 4.871 4.194 3.469 4.999 0.128 8 0 "[ . 1 .]" 1
13 1 4 PRO HA 1 44 GLY H 5.712 . 9.790 6.211 4.643 8.582 . 0 0 "[ . 1 .]" 1
14 1 4 PRO HB3 1 4 PRO HD3 2.150 . 2.728 2.760 2.625 2.873 0.145 9 0 "[ . 1 .]" 1
15 1 4 PRO HB3 1 5 LYS H 2.688 . 3.591 3.625 3.485 3.774 0.183 7 0 "[ . 1 .]" 1
16 1 4 PRO HB3 1 43 PRO QD 2.757 . 3.707 2.437 1.748 3.596 0.082 10 0 "[ . 1 .]" 1
17 1 4 PRO HD2 1 4 PRO QG 2.021 . 2.532 2.180 2.150 2.201 . 0 0 "[ . 1 .]" 1
18 1 4 PRO HD3 1 4 PRO QG . . 2.542 2.245 2.204 2.280 . 0 0 "[ . 1 .]" 1
19 1 4 PRO HD3 1 45 ASP HA 5.035 . 8.204 7.775 4.023 8.464 0.260 12 0 "[ . 1 .]" 1
20 1 4 PRO QG 1 42 SER H 2.343 . 3.029 2.817 2.117 3.099 0.070 10 0 "[ . 1 .]" 1
21 1 4 PRO QG 1 43 PRO QD 2.597 . 3.440 2.344 1.278 3.321 0.500 9 0 "[ . 1 .]" 1
22 1 5 LYS H 1 5 LYS HA 2.186 . 2.784 2.899 2.808 2.922 0.138 15 0 "[ . 1 .]" 1
23 1 5 LYS H 1 5 LYS HB2 2.186 . 2.784 2.854 2.536 3.682 0.898 11 3 "[ * - 1+ .]" 1
24 1 5 LYS H 1 5 LYS QG 2.651 . 3.112 2.605 1.678 3.002 0.094 8 0 "[ . 1 .]" 1
25 1 5 LYS H 1 7 ILE QG 3.133 . 3.661 3.347 2.923 4.272 0.611 6 1 "[ .+ 1 .]" 1
26 1 5 LYS HA 1 5 LYS HB2 2.309 . 2.976 2.916 2.441 3.022 0.046 9 0 "[ . 1 .]" 1
27 1 5 LYS HA 1 5 LYS QG 2.641 . 3.513 2.853 2.435 3.317 . 0 0 "[ . 1 .]" 1
28 1 5 LYS HA 1 6 THR H 2.162 . 2.746 2.435 2.279 2.485 . 0 0 "[ . 1 .]" 1
29 1 5 LYS HA 1 41 GLU QG 4.080 . 6.161 4.490 3.008 5.435 . 0 0 "[ . 1 .]" 1
30 1 5 LYS HB2 1 6 THR H 2.621 . 3.480 3.285 2.233 3.647 0.167 7 0 "[ . 1 .]" 1
31 1 5 LYS QG 1 41 GLU HA 8.661 . 18.037 6.292 5.420 7.054 . 0 0 "[ . 1 .]" 1
32 1 6 THR H 1 6 THR HA 2.703 . 3.616 2.842 2.291 2.915 . 0 0 "[ . 1 .]" 1
33 1 6 THR H 1 6 THR HG1 2.182 . 2.777 2.450 1.776 2.871 0.094 6 0 "[ . 1 .]" 1
34 1 6 THR H 1 6 THR MG 2.861 . 3.884 2.999 2.629 3.699 . 0 0 "[ . 1 .]" 1
35 1 6 THR H 1 7 ILE QG 2.716 . 3.638 3.549 3.437 3.720 0.082 8 0 "[ . 1 .]" 1
36 1 6 THR HA 1 6 THR MG 2.350 . 3.040 2.260 2.136 2.425 . 0 0 "[ . 1 .]" 1
37 1 6 THR HA 1 7 ILE H 2.086 . 2.630 2.271 2.229 2.360 . 0 0 "[ . 1 .]" 1
38 1 6 THR HA 1 7 ILE QG 2.571 . 3.397 3.449 3.342 3.573 0.176 9 0 "[ . 1 .]" 1
39 1 7 ILE H 1 7 ILE HB 2.175 . 2.766 2.675 2.536 2.812 0.046 9 0 "[ . 1 .]" 1
40 1 7 ILE H 1 7 ILE QG 2.388 . 2.957 1.790 1.646 1.971 0.057 7 0 "[ . 1 .]" 1
41 1 7 ILE H 1 11 PRO HA 6.409 . 11.544 11.594 10.601 11.872 0.328 6 0 "[ . 1 .]" 1
42 1 7 ILE HA 1 7 ILE HB 2.402 . 3.123 2.999 2.972 3.012 . 0 0 "[ . 1 .]" 1
43 1 7 ILE HA 1 7 ILE QG 2.740 . 2.833 2.602 2.531 2.704 . 0 0 "[ . 1 .]" 1
44 1 7 ILE HA 1 7 ILE MG 2.721 . 3.647 2.247 2.213 2.293 . 0 0 "[ . 1 .]" 1
45 1 7 ILE HA 1 8 VAL H 1.996 . 2.494 2.194 2.147 2.343 . 0 0 "[ . 1 .]" 1
46 1 7 ILE HB 1 7 ILE QG 2.511 . 3.165 2.399 2.363 2.445 . 0 0 "[ . 1 .]" 1
47 1 7 ILE HB 1 7 ILE MG 2.107 . 2.662 2.133 2.129 2.137 . 0 0 "[ . 1 .]" 1
48 1 8 VAL H 1 8 VAL HA 2.741 . 3.680 2.897 2.786 2.925 . 0 0 "[ . 1 .]" 1
49 1 8 VAL H 1 8 VAL HB 2.278 . 2.926 2.602 2.518 2.933 0.007 9 0 "[ . 1 .]" 1
50 1 8 VAL H 1 8 VAL QG 2.194 . 2.796 2.221 1.950 2.442 . 0 0 "[ . 1 .]" 1
51 1 8 VAL HA 1 8 VAL HB 2.357 . 3.052 2.939 2.392 3.023 . 0 0 "[ . 1 .]" 1
52 1 8 VAL HA 1 8 VAL QG 3.619 . 5.256 2.153 2.111 2.367 . 0 0 "[ . 1 .]" 1
53 1 8 VAL HA 1 9 LEU H 2.015 . 2.522 2.155 2.123 2.198 . 0 0 "[ . 1 .]" 1
54 1 8 VAL HB 1 8 VAL QG 1.822 . 2.237 1.887 1.884 1.890 . 0 0 "[ . 1 .]" 1
55 1 8 VAL HB 1 11 PRO HA 4.909 . 7.921 7.275 6.328 7.988 0.067 7 0 "[ . 1 .]" 1
56 1 8 VAL QG 1 9 LEU H 3.626 . 5.270 3.084 2.992 3.171 . 0 0 "[ . 1 .]" 1
57 1 9 LEU H 1 9 LEU HA 2.701 . 3.613 2.877 2.838 2.917 . 0 0 "[ . 1 .]" 1
58 1 9 LEU H 1 9 LEU HB2 2.118 . 2.679 2.389 2.321 2.457 . 0 0 "[ . 1 .]" 1
59 1 9 LEU H 1 9 LEU HB3 2.645 . 3.520 3.582 3.565 3.618 0.098 4 0 "[ . 1 .]" 1
60 1 9 LEU H 1 9 LEU MD1 2.083 . 2.626 2.002 1.794 2.519 . 0 0 "[ . 1 .]" 1
61 1 9 LEU H 1 9 LEU HG 2.520 . 3.314 3.304 3.013 3.396 0.082 8 0 "[ . 1 .]" 1
62 1 9 LEU H 1 14 LYS HA 3.063 . 4.235 4.233 3.999 4.373 0.138 9 0 "[ . 1 .]" 1
63 1 9 LEU HA 1 9 LEU HB2 2.306 . 2.971 3.007 2.997 3.016 0.045 6 0 "[ . 1 .]" 1
64 1 9 LEU HA 1 9 LEU HB3 2.422 . 3.155 2.509 2.471 2.547 . 0 0 "[ . 1 .]" 1
65 1 9 LEU HA 1 9 LEU HG 2.456 . 3.210 2.423 2.317 2.507 . 0 0 "[ . 1 .]" 1
66 1 9 LEU HB2 1 9 LEU MD1 2.256 . 2.892 2.184 2.092 2.250 . 0 0 "[ . 1 .]" 1
67 1 9 LEU HB2 1 9 LEU MD2 2.597 . 3.440 2.636 2.486 2.885 . 0 0 "[ . 1 .]" 1
68 1 9 LEU HB2 1 9 LEU HG 2.156 . 2.737 2.928 2.853 2.951 0.214 8 0 "[ . 1 .]" 1
69 1 9 LEU HB2 1 13 TRP HB3 2.752 . 3.699 2.942 2.137 3.569 . 0 0 "[ . 1 .]" 1
70 1 9 LEU HB3 1 9 LEU MD2 2.437 . 3.179 2.148 1.980 2.221 . 0 0 "[ . 1 .]" 1
71 1 9 LEU HB3 1 13 TRP HB3 2.645 . 3.520 2.992 2.121 4.318 0.798 6 1 "[ .+ 1 .]" 1
72 1 9 LEU MD1 1 14 LYS HA 2.732 . 3.665 2.446 1.785 3.259 0.038 3 0 "[ . 1 .]" 1
73 1 9 LEU MD1 1 45 ASP HA 5.842 . 10.108 7.700 5.199 9.151 . 0 0 "[ . 1 .]" 1
74 1 9 LEU MD2 1 13 TRP HA 3.362 . 4.775 4.324 3.956 4.661 . 0 0 "[ . 1 .]" 1
75 1 9 LEU MD2 1 13 TRP HB2 2.791 . 3.765 3.416 2.678 3.721 . 0 0 "[ . 1 .]" 1
76 1 9 LEU MD2 1 13 TRP HB3 2.222 . 2.839 2.302 2.044 2.502 . 0 0 "[ . 1 .]" 1
77 1 12 ASN H 1 12 ASN HA 2.225 . 2.844 2.800 2.639 2.914 0.070 1 0 "[ . 1 .]" 1
78 1 12 ASN H 1 12 ASN QB 2.688 . 3.591 2.979 2.626 3.226 . 0 0 "[ . 1 .]" 1
79 1 12 ASN H 1 14 LYS QG 3.131 . 4.357 2.948 1.931 3.779 0.068 8 0 "[ . 1 .]" 1
80 1 12 ASN H 1 28 VAL MG2 3.764 . 5.535 2.976 2.012 3.791 . 0 0 "[ . 1 .]" 1
81 1 12 ASN HA 1 12 ASN QB 2.456 . 3.080 2.397 2.149 2.524 . 0 0 "[ . 1 .]" 1
82 1 12 ASN HA 1 13 TRP H 2.399 . 3.118 2.729 2.507 3.061 . 0 0 "[ . 1 .]" 1
83 1 12 ASN HA 1 14 LYS QG 1.972 . 2.458 2.231 1.928 2.449 . 0 0 "[ . 1 .]" 1
84 1 12 ASN HA 1 28 VAL MG2 2.583 . 3.417 3.470 3.404 3.532 0.115 14 0 "[ . 1 .]" 1
85 1 12 ASN QB 1 12 ASN QD 2.471 . 3.234 2.053 1.946 2.156 . 0 0 "[ . 1 .]" 1
86 1 12 ASN QB 1 13 TRP H 3.123 . 3.179 2.121 1.736 2.784 0.168 10 0 "[ . 1 .]" 1
87 1 12 ASN QB 1 28 VAL H 2.788 . 3.760 2.716 2.402 3.361 . 0 0 "[ . 1 .]" 1
88 1 12 ASN QB 1 28 VAL MG2 2.442 . 3.188 1.623 1.538 1.740 0.250 3 0 "[ . 1 .]" 1
89 1 12 ASN QB 1 29 ILE H 3.307 . 4.674 4.675 4.436 5.305 0.631 15 1 "[ . 1 +]" 1
90 1 12 ASN QD 1 13 TRP H 2.672 . 3.565 2.976 2.033 3.636 0.071 9 0 "[ . 1 .]" 1
91 1 12 ASN QD 1 28 VAL MG2 2.724 . 3.652 3.027 2.461 3.442 . 0 0 "[ . 1 .]" 1
92 1 13 TRP H 1 13 TRP HB2 2.620 . 3.478 3.177 3.084 3.334 . 0 0 "[ . 1 .]" 1
93 1 13 TRP H 1 13 TRP HB3 2.617 . 3.473 3.677 3.573 4.043 0.570 6 2 "[ .+ 1- .]" 1
94 1 13 TRP H 1 14 LYS H 2.713 . 3.633 2.464 2.388 2.588 . 0 0 "[ . 1 .]" 1
95 1 13 TRP H 1 14 LYS QG 2.825 . 3.823 3.399 3.183 3.634 . 0 0 "[ . 1 .]" 1
96 1 13 TRP H 1 27 HIS H 2.888 . 3.931 3.945 3.507 4.230 0.299 6 0 "[ . 1 .]" 1
97 1 13 TRP H 1 28 VAL H 2.385 . 3.096 2.428 2.294 2.534 . 0 0 "[ . 1 .]" 1
98 1 13 TRP HA 1 14 LYS H 2.807 . 3.792 3.093 2.844 3.211 . 0 0 "[ . 1 .]" 1
99 1 13 TRP HA 1 14 LYS QG 3.389 . 4.825 4.339 4.204 4.522 . 0 0 "[ . 1 .]" 1
100 1 13 TRP HA 1 27 HIS HA 2.568 . 3.392 1.820 1.637 2.356 0.131 6 0 "[ . 1 .]" 1
101 1 13 TRP HA 1 28 VAL MG2 2.758 . 3.709 3.262 2.871 3.653 . 0 0 "[ . 1 .]" 1
102 1 13 TRP HB3 1 14 LYS H 2.440 . 3.184 3.551 3.351 3.960 0.776 10 3 "[ .* +- .]" 1
103 1 13 TRP HB3 1 14 LYS QG 2.594 . 3.435 3.628 3.354 4.424 0.989 6 2 "[ .+ 1- .]" 1
104 1 13 TRP HB3 1 28 VAL MG2 2.457 . 3.211 2.905 2.610 3.984 0.773 11 2 "[ .- 1+ .]" 1
105 1 14 LYS H 1 14 LYS HA 2.933 . 4.008 2.927 2.906 2.947 . 0 0 "[ . 1 .]" 1
106 1 14 LYS H 1 14 LYS HB2 2.663 . 3.549 3.525 3.413 3.685 0.136 10 0 "[ . 1 .]" 1
107 1 14 LYS H 1 14 LYS HB3 3.624 . 5.266 3.317 3.223 3.611 . 0 0 "[ . 1 .]" 1
108 1 14 LYS H 1 14 LYS QG 2.566 . 3.389 1.814 1.638 2.171 0.132 6 0 "[ . 1 .]" 1
109 1 14 LYS H 1 15 THR H 3.132 . 4.358 4.439 4.360 4.497 0.139 6 0 "[ . 1 .]" 1
110 1 14 LYS H 1 26 TYR H 2.752 . 3.699 3.626 3.134 3.741 0.042 3 0 "[ . 1 .]" 1
111 1 14 LYS H 1 27 HIS HA 2.778 . 3.742 3.907 3.603 4.044 0.302 11 0 "[ . 1 .]" 1
112 1 14 LYS H 1 28 VAL H 3.189 . 4.460 4.612 4.500 4.665 0.205 5 0 "[ . 1 .]" 1
113 1 14 LYS HA 1 14 LYS HB2 2.471 . 3.234 2.649 2.592 2.716 . 0 0 "[ . 1 .]" 1
114 1 14 LYS HA 1 14 LYS HB3 2.514 . 3.304 2.265 2.251 2.292 . 0 0 "[ . 1 .]" 1
115 1 14 LYS HA 1 14 LYS QG 2.612 . 3.433 3.169 3.131 3.208 . 0 0 "[ . 1 .]" 1
116 1 14 LYS HA 1 15 THR H 2.411 . 3.138 2.472 2.367 2.560 . 0 0 "[ . 1 .]" 1
117 1 14 LYS HB2 1 14 LYS QG 2.238 . 2.495 2.416 2.388 2.438 . 0 0 "[ . 1 .]" 1
118 1 14 LYS HB2 1 15 THR H 2.220 . 2.836 2.132 1.927 2.414 . 0 0 "[ . 1 .]" 1
119 1 14 LYS QG 1 26 TYR H 2.912 . 3.972 4.019 3.945 4.099 0.127 12 0 "[ . 1 .]" 1
120 1 15 THR H 1 15 THR HB 3.275 . 4.616 3.751 3.622 3.834 . 0 0 "[ . 1 .]" 1
121 1 15 THR H 1 15 THR MG 2.145 . 2.720 2.738 2.673 2.771 0.051 1 0 "[ . 1 .]" 1
122 1 15 THR H 1 16 ALA H 2.829 . 3.830 4.145 4.070 4.272 0.442 10 0 "[ . 1 .]" 1
123 1 15 THR H 1 17 ARG HA 11.970 . 29.879 8.503 8.371 8.588 . 0 0 "[ . 1 .]" 1
124 1 15 THR HA 1 15 THR HB 2.336 . 3.018 2.434 2.381 2.485 . 0 0 "[ . 1 .]" 1
125 1 15 THR HA 1 15 THR MG 3.003 . 4.130 2.416 2.366 2.478 . 0 0 "[ . 1 .]" 1
126 1 15 THR HA 1 16 ALA H 2.701 . 3.613 2.081 2.030 2.172 . 0 0 "[ . 1 .]" 1
127 1 15 THR HA 1 23 ILE MD 2.914 . 3.976 3.040 2.775 3.308 . 0 0 "[ . 1 .]" 1
128 1 15 THR HA 1 25 TYR HA 2.627 . 3.490 2.289 1.939 2.492 . 0 0 "[ . 1 .]" 1
129 1 15 THR HB 1 16 ALA H 2.400 . 3.120 3.197 2.734 3.347 0.227 6 0 "[ . 1 .]" 1
130 1 15 THR HB 1 23 ILE MD 2.806 . 3.790 1.720 1.134 2.507 0.688 4 1 "[ +. 1 .]" 1
131 1 15 THR MG 1 25 TYR HA 2.997 . 4.120 2.871 2.335 3.625 . 0 0 "[ . 1 .]" 1
132 1 16 ALA H 1 16 ALA HA 2.540 . 3.346 2.915 2.889 2.945 . 0 0 "[ . 1 .]" 1
133 1 16 ALA H 1 16 ALA MB 2.498 . 3.278 2.557 2.340 2.704 . 0 0 "[ . 1 .]" 1
134 1 16 ALA H 1 23 ILE MD 2.959 . 4.054 2.887 2.050 3.412 . 0 0 "[ . 1 .]" 1
135 1 16 ALA H 1 23 ILE QG 2.760 . 3.712 3.473 3.161 3.835 0.123 10 0 "[ . 1 .]" 1
136 1 16 ALA H 1 24 TYR H 2.616 . 3.471 2.953 2.722 3.053 . 0 0 "[ . 1 .]" 1
137 1 16 ALA H 1 25 TYR HA 3.185 . 4.453 3.417 3.156 3.687 . 0 0 "[ . 1 .]" 1
138 1 16 ALA HA 1 16 ALA MB 2.099 . 2.650 2.072 2.060 2.081 . 0 0 "[ . 1 .]" 1
139 1 16 ALA HA 1 17 ARG H 2.235 . 2.859 2.418 2.285 2.504 . 0 0 "[ . 1 .]" 1
140 1 16 ALA MB 1 17 ARG H 2.227 . 2.847 2.526 2.378 2.649 . 0 0 "[ . 1 .]" 1
141 1 16 ALA MB 1 17 ARG HA 2.885 . 3.926 3.803 3.737 3.855 . 0 0 "[ . 1 .]" 1
142 1 17 ARG H 1 17 ARG QB 2.314 . 2.983 2.818 2.641 2.982 . 0 0 "[ . 1 .]" 1
143 1 17 ARG HA 1 17 ARG QB 2.112 . 2.670 2.228 2.145 2.298 . 0 0 "[ . 1 .]" 1
144 1 17 ARG HA 1 17 ARG QD . . 4.802 4.111 3.917 4.438 . 0 0 "[ . 1 .]" 1
145 1 17 ARG HA 1 18 ASP H 2.432 . 3.171 2.085 2.023 2.127 . 0 0 "[ . 1 .]" 1
146 1 17 ARG HA 1 23 ILE HA 2.939 . 4.019 2.054 1.755 2.267 0.104 6 0 "[ . 1 .]" 1
147 1 17 ARG HA 1 24 TYR H 2.878 . 3.914 3.241 2.988 3.463 . 0 0 "[ . 1 .]" 1
148 1 17 ARG QB 1 17 ARG QD . . 2.256 2.083 2.032 2.219 . 0 0 "[ . 1 .]" 1
149 1 17 ARG QB 1 18 ASP H 2.615 . 3.470 2.729 2.664 2.831 . 0 0 "[ . 1 .]" 1
150 1 17 ARG QB 1 20 GLU HG3 3.294 . 4.651 4.637 4.429 5.004 0.353 15 0 "[ . 1 .]" 1
151 1 17 ARG QB 1 21 GLY H 2.524 . 3.320 3.123 3.012 3.190 . 0 0 "[ . 1 .]" 1
152 1 17 ARG QB 1 21 GLY HA2 2.622 . 3.481 2.786 2.407 3.027 . 0 0 "[ . 1 .]" 1
153 1 17 ARG QB 1 22 LYS H 2.212 . 2.824 2.875 2.796 2.922 0.098 4 0 "[ . 1 .]" 1
154 1 17 ARG QB 1 23 ILE HA 2.830 . 3.831 2.919 2.714 3.157 . 0 0 "[ . 1 .]" 1
155 1 17 ARG QD 1 21 GLY H 2.796 . 3.773 3.633 2.817 3.872 0.099 15 0 "[ . 1 .]" 1
156 1 17 ARG QD 1 21 GLY HA2 2.529 . 3.329 1.997 1.678 2.230 0.187 11 0 "[ . 1 .]" 1
157 1 17 ARG QD 1 22 LYS H 3.568 . 5.159 3.831 3.583 4.325 . 0 0 "[ . 1 .]" 1
158 1 18 ASP H 1 22 LYS H 2.871 . 3.901 3.548 3.132 3.803 . 0 0 "[ . 1 .]" 1
159 1 20 GLU H 1 20 GLU HA 2.496 . 3.275 2.882 2.866 2.906 . 0 0 "[ . 1 .]" 1
160 1 20 GLU H 1 20 GLU HG3 1.957 . 2.436 2.695 2.477 3.417 0.981 15 3 "[ . *- 1 +]" 1
161 1 20 GLU H 1 21 GLY H 2.109 . 2.665 2.473 2.401 2.567 . 0 0 "[ . 1 .]" 1
162 1 20 GLU H 1 22 LYS H 2.611 . 3.463 3.517 3.445 3.587 0.124 13 0 "[ . 1 .]" 1
163 1 20 GLU HA 1 21 GLY H 2.726 . 3.655 3.378 3.291 3.414 . 0 0 "[ . 1 .]" 1
164 1 20 GLU HG3 1 21 GLY H 2.540 . 3.346 2.997 2.739 3.351 0.005 15 0 "[ . 1 .]" 1
165 1 20 GLU HG3 1 22 LYS H 3.183 . 4.048 2.115 1.963 2.335 . 0 0 "[ . 1 .]" 1
166 1 21 GLY H 1 21 GLY HA2 2.204 . 2.811 2.364 2.320 2.394 . 0 0 "[ . 1 .]" 1
167 1 21 GLY HA2 1 22 LYS H 2.603 . 3.450 3.144 3.109 3.187 . 0 0 "[ . 1 .]" 1
168 1 22 LYS H 1 22 LYS HA 2.336 . 3.018 2.938 2.922 2.951 . 0 0 "[ . 1 .]" 1
169 1 22 LYS HA 1 23 ILE H 2.086 . 2.630 2.073 2.007 2.161 . 0 0 "[ . 1 .]" 1
170 1 22 LYS HA 1 23 ILE HB 2.847 . 3.860 4.088 3.957 4.259 0.399 10 0 "[ . 1 .]" 1
171 1 23 ILE H 1 23 ILE HB 2.252 . 2.886 2.484 2.247 2.694 . 0 0 "[ . 1 .]" 1
172 1 23 ILE HA 1 23 ILE HB 2.087 . 2.632 2.519 2.354 2.632 0.000 1 0 "[ . 1 .]" 1
173 1 23 ILE HA 1 23 ILE MD 2.428 . 3.165 2.995 1.968 3.213 0.048 4 0 "[ . 1 .]" 1
174 1 23 ILE HA 1 23 ILE QG 2.907 . 3.963 2.245 2.004 3.002 . 0 0 "[ . 1 .]" 1
175 1 23 ILE HA 1 24 TYR H 2.601 . 3.447 2.245 2.138 2.325 . 0 0 "[ . 1 .]" 1
176 1 23 ILE HB 1 23 ILE MD 2.675 . 3.569 3.143 2.459 3.246 . 0 0 "[ . 1 .]" 1
177 1 23 ILE MD 1 24 TYR H 2.336 . 3.018 1.874 1.509 2.278 0.173 1 0 "[ . 1 .]" 1
178 1 23 ILE MD 1 24 TYR HA 2.761 . 3.714 3.000 2.766 3.738 0.024 10 0 "[ . 1 .]" 1
179 1 23 ILE MD 1 25 TYR H 3.439 . 4.917 3.946 3.682 4.563 . 0 0 "[ . 1 .]" 1
180 1 23 ILE MD 1 25 TYR QB 3.221 . 4.518 3.423 2.927 4.264 . 0 0 "[ . 1 .]" 1
181 1 23 ILE MD 1 39 THR H 2.583 . 3.417 2.010 1.735 3.338 0.040 8 0 "[ . 1 .]" 1
182 1 23 ILE QG 1 24 TYR H 2.449 . 3.199 2.392 2.177 2.884 . 0 0 "[ . 1 .]" 1
183 1 23 ILE QG 1 39 THR H 2.508 . 3.294 3.114 1.958 3.362 0.068 12 0 "[ . 1 .]" 1
184 1 23 ILE QG 1 40 TRP H 2.702 . 3.614 2.923 1.697 3.625 0.093 9 0 "[ . 1 .]" 1
185 1 23 ILE QG 1 40 TRP HA 2.749 . 3.693 2.336 1.728 3.672 0.099 4 0 "[ . 1 .]" 1
186 1 23 ILE QG 1 41 GLU H 3.239 . 4.551 4.261 3.752 4.569 0.018 10 0 "[ . 1 .]" 1
187 1 24 TYR H 1 24 TYR HB3 2.867 . 3.894 3.717 3.364 3.902 0.008 13 0 "[ . 1 .]" 1
188 1 24 TYR H 1 25 TYR HA 3.030 . 4.178 4.389 4.328 4.434 0.256 14 0 "[ . 1 .]" 1
189 1 25 TYR H 1 25 TYR QB 2.805 . 3.788 2.622 2.406 3.191 . 0 0 "[ . 1 .]" 1
190 1 25 TYR H 1 26 TYR H 2.965 . 4.064 4.284 4.201 4.326 0.262 3 0 "[ . 1 .]" 1
191 1 25 TYR H 1 34 GLN H 3.026 . 4.171 3.533 2.795 4.234 0.063 6 0 "[ . 1 .]" 1
192 1 25 TYR H 1 34 GLN QE 2.389 . 3.103 2.855 2.305 3.411 0.308 6 0 "[ . 1 .]" 1
193 1 25 TYR HA 1 25 TYR QB 2.568 . 3.392 2.341 2.145 2.511 . 0 0 "[ . 1 .]" 1
194 1 25 TYR HA 1 26 TYR H 2.431 . 3.170 2.197 2.134 2.252 . 0 0 "[ . 1 .]" 1
195 1 25 TYR HA 1 34 GLN QE 2.728 . 3.658 3.544 3.302 3.777 0.119 15 0 "[ . 1 .]" 1
196 1 25 TYR QB 1 26 TYR H 2.544 . 3.353 3.226 2.923 3.367 0.014 11 0 "[ . 1 .]" 1
197 1 25 TYR QB 1 34 GLN H 3.142 . 4.376 3.639 2.891 4.318 . 0 0 "[ . 1 .]" 1
198 1 25 TYR QB 1 34 GLN QE . . 3.096 1.661 1.245 2.408 0.695 4 5 "[ +.* *1 -*.]" 1
199 1 26 TYR H 1 26 TYR HA 2.870 . 3.899 2.934 2.895 2.950 . 0 0 "[ . 1 .]" 1
200 1 26 TYR H 1 27 HIS H 3.340 . 4.735 4.310 4.165 4.355 . 0 0 "[ . 1 .]" 1
201 1 26 TYR H 1 34 GLN QE 2.575 . 3.404 3.408 3.041 3.629 0.225 12 0 "[ . 1 .]" 1
202 1 26 TYR HA 1 27 HIS H 2.410 . 3.136 2.236 2.188 2.293 . 0 0 "[ . 1 .]" 1
203 1 26 TYR HA 1 32 GLN HE22 3.224 . 4.524 4.639 4.575 4.719 0.195 6 0 "[ . 1 .]" 1
204 1 26 TYR HA 1 33 THR HA 2.662 . 3.548 2.578 2.366 2.822 . 0 0 "[ . 1 .]" 1
205 1 26 TYR HA 1 33 THR MG 2.830 . 3.831 3.259 2.803 3.741 . 0 0 "[ . 1 .]" 1
206 1 26 TYR HA 1 34 GLN QE 3.114 . 4.326 2.987 2.589 3.247 . 0 0 "[ . 1 .]" 1
207 1 27 HIS H 1 27 HIS HA 2.713 . 3.633 2.950 2.918 2.964 . 0 0 "[ . 1 .]" 1
208 1 27 HIS H 1 28 VAL H 3.726 . 5.462 4.349 4.228 4.465 . 0 0 "[ . 1 .]" 1
209 1 27 HIS H 1 32 GLN QB 3.058 . 4.227 4.134 4.024 4.242 0.015 5 0 "[ . 1 .]" 1
210 1 27 HIS H 1 32 GLN HG3 2.317 . 2.988 2.704 2.233 3.030 0.042 11 0 "[ . 1 .]" 1
211 1 27 HIS H 1 34 GLN QE 3.107 . 4.314 4.188 3.947 4.351 0.037 2 0 "[ . 1 .]" 1
212 1 27 HIS HA 1 28 VAL H 2.106 . 2.660 2.115 2.075 2.158 . 0 0 "[ . 1 .]" 1
213 1 28 VAL H 1 28 VAL HA 2.643 . 3.516 2.742 2.716 2.772 . 0 0 "[ . 1 .]" 1
214 1 28 VAL H 1 28 VAL HB 2.469 . 3.231 2.609 2.248 2.938 . 0 0 "[ . 1 .]" 1
215 1 28 VAL H 1 28 VAL MG2 2.070 . 2.606 2.121 1.703 2.527 . 0 0 "[ . 1 .]" 1
216 1 28 VAL H 1 29 ILE H 2.629 . 3.493 2.904 2.773 3.062 . 0 0 "[ . 1 .]" 1
217 1 28 VAL HA 1 28 VAL HB 2.403 . 3.125 2.995 2.965 3.015 . 0 0 "[ . 1 .]" 1
218 1 28 VAL HA 1 28 VAL MG2 2.329 . 2.641 2.379 2.169 2.576 . 0 0 "[ . 1 .]" 1
219 1 28 VAL HA 1 29 ILE H 2.564 . 3.386 3.443 3.367 3.500 0.114 4 0 "[ . 1 .]" 1
220 1 28 VAL MG2 1 29 ILE H 3.794 . 5.593 3.999 3.600 4.346 . 0 0 "[ . 1 .]" 1
221 1 28 VAL MG2 1 31 ARG H 5.666 . 9.680 5.167 4.870 5.453 . 0 0 "[ . 1 .]" 1
222 1 29 ILE H 1 29 ILE HA 2.428 . 3.165 2.771 2.760 2.780 . 0 0 "[ . 1 .]" 1
223 1 29 ILE H 1 29 ILE QG 2.238 . 2.864 1.991 1.823 2.734 . 0 0 "[ . 1 .]" 1
224 1 29 ILE H 1 31 ARG H 3.052 . 4.216 3.480 3.347 3.663 . 0 0 "[ . 1 .]" 1
225 1 29 ILE HA 1 29 ILE HB 2.529 . 3.329 2.550 2.456 2.573 . 0 0 "[ . 1 .]" 1
226 1 29 ILE HA 1 30 THR H 2.807 . 3.792 3.545 3.523 3.569 . 0 0 "[ . 1 .]" 1
227 1 29 ILE HB 1 29 ILE QG 2.290 . 2.946 2.359 2.169 2.415 . 0 0 "[ . 1 .]" 1
228 1 29 ILE HB 1 30 THR H 2.391 . 3.106 3.186 3.144 3.262 0.156 3 0 "[ . 1 .]" 1
229 1 29 ILE QG 1 30 THR H 2.207 . 2.816 1.585 1.554 1.697 0.073 7 0 "[ . 1 .]" 1
230 1 29 ILE QG 1 31 ARG H 2.619 . 3.477 3.319 3.185 3.454 . 0 0 "[ . 1 .]" 1
231 1 29 ILE QG 1 32 GLN H 2.654 . 3.534 3.461 3.342 3.540 0.006 4 0 "[ . 1 .]" 1
232 1 29 ILE QG 1 32 GLN QB . . 4.259 3.993 3.686 4.077 . 0 0 "[ . 1 .]" 1
233 1 30 THR H 1 30 THR HA 2.640 . 3.511 2.928 2.923 2.934 . 0 0 "[ . 1 .]" 1
234 1 30 THR H 1 31 ARG H 2.479 . 3.247 1.980 1.885 2.036 . 0 0 "[ . 1 .]" 1
235 1 30 THR H 1 31 ARG HA 3.100 . 4.301 4.021 3.884 4.088 . 0 0 "[ . 1 .]" 1
236 1 30 THR H 1 31 ARG QG 2.940 . 4.020 4.116 4.067 4.170 0.150 4 0 "[ . 1 .]" 1
237 1 30 THR H 1 32 GLN H 3.249 . 4.568 2.793 2.669 2.893 . 0 0 "[ . 1 .]" 1
238 1 30 THR HA 1 30 THR MG 2.218 . 2.833 2.259 2.222 2.320 . 0 0 "[ . 1 .]" 1
239 1 30 THR HA 1 31 ARG H 3.105 . 4.310 3.165 3.084 3.247 . 0 0 "[ . 1 .]" 1
240 1 31 ARG H 1 31 ARG HA 2.185 . 2.782 2.266 2.245 2.279 . 0 0 "[ . 1 .]" 1
241 1 31 ARG H 1 31 ARG QG 2.567 . 3.390 2.494 2.434 2.578 . 0 0 "[ . 1 .]" 1
242 1 31 ARG H 1 32 GLN H 2.769 . 3.500 2.488 2.367 2.596 . 0 0 "[ . 1 .]" 1
243 1 31 ARG HA 1 31 ARG HB3 2.595 . 3.437 2.403 2.359 2.445 . 0 0 "[ . 1 .]" 1
244 1 31 ARG HA 1 31 ARG QG 2.426 . 3.162 2.584 2.418 3.011 . 0 0 "[ . 1 .]" 1
245 1 31 ARG HA 1 32 GLN H 2.613 . 3.466 2.718 2.612 2.788 . 0 0 "[ . 1 .]" 1
246 1 32 GLN H 1 32 GLN HA 2.610 . 3.461 2.838 2.805 2.877 . 0 0 "[ . 1 .]" 1
247 1 32 GLN H 1 32 GLN HG3 2.459 . 3.215 1.700 1.619 1.918 0.112 4 0 "[ . 1 .]" 1
248 1 32 GLN H 1 33 THR H 3.072 . 4.252 4.455 4.422 4.478 0.226 5 0 "[ . 1 .]" 1
249 1 32 GLN HA 1 32 GLN QB 2.119 . 2.680 2.149 2.141 2.154 . 0 0 "[ . 1 .]" 1
250 1 32 GLN HA 1 32 GLN HG3 2.469 . 3.231 3.455 3.443 3.464 0.233 7 0 "[ . 1 .]" 1
251 1 32 GLN HA 1 33 THR H 2.086 . 2.630 2.129 2.074 2.214 . 0 0 "[ . 1 .]" 1
252 1 32 GLN HA 1 33 THR HB 3.307 . 4.674 4.745 4.672 4.830 0.156 6 0 "[ . 1 .]" 1
253 1 32 GLN HA 1 33 THR MG 3.823 . 5.650 5.141 5.109 5.193 . 0 0 "[ . 1 .]" 1
254 1 32 GLN QB 1 32 GLN HE21 2.336 . 3.018 1.588 1.365 1.671 0.289 7 0 "[ . 1 .]" 1
255 1 32 GLN QB 1 33 THR H 2.501 . 3.199 2.405 2.372 2.455 . 0 0 "[ . 1 .]" 1
256 1 32 GLN HE21 1 32 GLN HG3 2.256 . 2.892 2.943 2.906 3.296 0.404 7 0 "[ . 1 .]" 1
257 1 32 GLN HG3 1 33 THR H 3.236 . 4.545 4.419 4.236 4.517 . 0 0 "[ . 1 .]" 1
258 1 33 THR H 1 33 THR HA 2.810 . 3.797 2.939 2.919 2.952 . 0 0 "[ . 1 .]" 1
259 1 33 THR H 1 33 THR HB 2.505 . 3.289 2.941 2.783 3.098 . 0 0 "[ . 1 .]" 1
260 1 33 THR H 1 34 GLN H 3.494 . 5.020 4.439 4.354 4.549 . 0 0 "[ . 1 .]" 1
261 1 33 THR HA 1 33 THR HB 2.542 . 3.350 2.985 2.970 2.999 . 0 0 "[ . 1 .]" 1
262 1 33 THR HA 1 33 THR MG 2.104 . 2.657 2.031 1.967 2.101 . 0 0 "[ . 1 .]" 1
263 1 33 THR HA 1 34 GLN H 2.405 . 3.128 2.323 2.213 2.405 . 0 0 "[ . 1 .]" 1
264 1 33 THR HB 1 33 THR MG 2.326 . 3.002 2.120 2.107 2.132 . 0 0 "[ . 1 .]" 1
265 1 33 THR HB 1 34 GLN H 2.755 . 3.704 3.509 3.316 3.674 . 0 0 "[ . 1 .]" 1
266 1 33 THR HB 1 34 GLN HA 3.121 . 4.338 4.407 4.308 4.508 0.170 4 0 "[ . 1 .]" 1
267 1 33 THR MG 1 34 GLN H 2.539 . 3.345 2.253 1.997 2.428 . 0 0 "[ . 1 .]" 1
268 1 33 THR MG 1 34 GLN HA 3.759 . 5.525 4.144 3.942 4.315 . 0 0 "[ . 1 .]" 1
269 1 33 THR MG 1 34 GLN QE 2.610 . 3.461 3.027 2.818 3.219 . 0 0 "[ . 1 .]" 1
270 1 34 GLN H 1 34 GLN HB2 2.419 . 3.150 2.915 2.588 3.951 0.801 12 2 "[ . 1 + -]" 1
271 1 34 GLN H 1 34 GLN HG3 2.575 . 3.404 3.561 3.375 4.319 0.915 12 2 "[ . 1 + -]" 1
272 1 34 GLN H 1 36 ASP H 3.366 . 4.782 4.894 4.536 5.008 0.226 3 0 "[ . 1 .]" 1
273 1 34 GLN HA 1 34 GLN HB2 2.455 . 3.208 2.930 2.357 3.026 . 0 0 "[ . 1 .]" 1
274 1 34 GLN HB2 1 34 GLN QE 2.493 . 2.853 2.029 1.631 3.696 0.843 12 1 "[ . 1 + .]" 1
275 1 34 GLN HB2 1 35 TRP H 2.544 . 3.353 3.229 2.125 3.502 0.149 2 0 "[ . 1 .]" 1
276 1 34 GLN HB2 1 36 ASP H 2.739 . 3.677 2.830 2.217 3.218 . 0 0 "[ . 1 .]" 1
277 1 34 GLN QE 1 34 GLN HG3 2.651 . 3.529 3.064 2.778 3.269 . 0 0 "[ . 1 .]" 1
278 1 35 TRP H 1 35 TRP HB2 2.481 . 3.250 2.239 2.069 2.872 . 0 0 "[ . 1 .]" 1
279 1 35 TRP H 1 35 TRP HB3 2.620 . 3.478 3.187 2.507 3.464 . 0 0 "[ . 1 .]" 1
280 1 35 TRP H 1 36 ASP H 2.562 . 3.382 2.077 1.838 2.378 . 0 0 "[ . 1 .]" 1
281 1 35 TRP HA 1 35 TRP HB2 2.459 . 3.215 2.843 2.471 2.979 . 0 0 "[ . 1 .]" 1
282 1 35 TRP HA 1 35 TRP HB3 2.592 . 3.432 2.808 2.633 3.028 . 0 0 "[ . 1 .]" 1
283 1 35 TRP HB2 1 36 ASP H 2.544 . 3.353 3.449 3.086 4.141 0.788 3 1 "[ + . 1 .]" 1
284 1 35 TRP HB3 1 36 ASP H 2.524 . 3.320 3.486 3.176 3.679 0.359 4 0 "[ . 1 .]" 1
285 1 36 ASP H 1 36 ASP HA 2.945 . 4.029 2.844 2.671 2.938 . 0 0 "[ . 1 .]" 1
286 1 36 ASP H 1 36 ASP HB2 2.189 . 2.788 2.674 2.151 3.421 0.633 4 1 "[ +. 1 .]" 1
287 1 36 ASP H 1 36 ASP HB3 2.291 . 2.947 2.563 2.181 2.961 0.014 1 0 "[ . 1 .]" 1
288 1 36 ASP HA 1 36 ASP HB2 2.467 . 3.228 2.476 2.350 2.652 . 0 0 "[ . 1 .]" 1
289 1 36 ASP HA 1 36 ASP HB3 2.578 . 3.409 2.989 2.515 3.032 . 0 0 "[ . 1 .]" 1
290 1 38 PRO HA 1 38 PRO HB3 2.369 . 3.070 2.262 2.246 2.306 . 0 0 "[ . 1 .]" 1
291 1 38 PRO HB2 1 39 THR MG 3.639 . 5.294 4.396 2.393 5.016 . 0 0 "[ . 1 .]" 1
292 1 39 THR H 1 39 THR HA 2.647 . 3.523 2.819 2.281 2.938 . 0 0 "[ . 1 .]" 1
293 1 39 THR H 1 40 TRP H 2.826 . 3.824 3.555 1.839 3.982 0.158 14 0 "[ . 1 .]" 1
294 1 39 THR H 1 40 TRP HA 3.922 . 5.844 4.484 3.945 4.906 . 0 0 "[ . 1 .]" 1
295 1 39 THR H 1 41 GLU H 3.238 . 4.548 4.705 3.631 4.999 0.451 3 0 "[ . 1 .]" 1
296 1 39 THR HA 1 39 THR MG 2.332 . 3.012 2.298 1.907 3.096 0.084 4 0 "[ . 1 .]" 1
297 1 39 THR HA 1 40 TRP H 2.181 . 2.776 2.253 1.941 3.054 0.278 7 0 "[ . 1 .]" 1
298 1 39 THR HA 1 40 TRP QB 3.028 . 4.041 3.750 3.618 3.812 . 0 0 "[ . 1 .]" 1
299 1 39 THR HB 1 39 THR MG 2.053 . 2.580 2.114 2.091 2.132 . 0 0 "[ . 1 .]" 1
300 1 39 THR MG 1 40 TRP H 2.593 . 3.433 3.162 2.573 3.479 0.046 7 0 "[ . 1 .]" 1
301 1 39 THR MG 1 41 GLU H 3.148 . 4.387 3.090 1.741 3.962 0.168 5 0 "[ . 1 .]" 1
302 1 40 TRP H 1 40 TRP QB 2.466 . 3.056 2.318 2.087 2.833 . 0 0 "[ . 1 .]" 1
303 1 40 TRP HA 1 40 TRP QB 2.235 . 2.859 2.308 2.282 2.343 . 0 0 "[ . 1 .]" 1
304 1 40 TRP HA 1 41 GLU H 2.469 . 3.231 3.327 3.135 3.479 0.248 4 0 "[ . 1 .]" 1
305 1 40 TRP QB 1 41 GLU H 2.757 . 3.707 2.832 1.971 3.213 . 0 0 "[ . 1 .]" 1
306 1 40 TRP QB 1 41 GLU QG 2.604 . 3.452 3.042 2.433 3.474 0.022 9 0 "[ . 1 .]" 1
307 1 41 GLU H 1 41 GLU HA 2.453 . 2.853 2.873 2.811 2.915 0.062 1 0 "[ . 1 .]" 1
308 1 41 GLU H 1 41 GLU QB 2.566 . 2.807 2.622 2.293 3.025 0.218 10 0 "[ . 1 .]" 1
309 1 41 GLU H 1 41 GLU QG 2.532 . 3.334 2.310 1.624 3.343 0.132 4 0 "[ . 1 .]" 1
310 1 41 GLU H 1 42 SER QB 3.939 . 5.878 4.718 3.840 5.606 . 0 0 "[ . 1 .]" 1
311 1 41 GLU H 1 43 PRO QD 4.110 . 6.222 5.330 4.484 6.491 0.269 4 0 "[ . 1 .]" 1
312 1 41 GLU HA 1 41 GLU QB 2.064 . 2.597 2.270 2.087 2.451 . 0 0 "[ . 1 .]" 1
313 1 41 GLU HA 1 41 GLU QG 2.382 . 3.092 2.858 2.313 3.235 0.143 9 0 "[ . 1 .]" 1
314 1 41 GLU HA 1 42 SER H 2.360 . 3.036 2.850 2.227 3.392 0.356 2 0 "[ . 1 .]" 1
315 1 42 SER H 1 42 SER QB 2.248 . 2.880 2.847 2.562 3.023 0.143 14 0 "[ . 1 .]" 1
316 1 42 SER H 1 48 SER QB 3.453 . 4.943 4.250 3.442 4.789 . 0 0 "[ . 1 .]" 1
317 1 43 PRO HA 1 43 PRO HG2 2.646 . 3.521 3.703 3.681 3.733 0.212 9 0 "[ . 1 .]" 1
318 1 43 PRO HA 1 44 GLY H 2.270 . 2.914 2.972 2.752 3.047 0.133 3 0 "[ . 1 .]" 1
319 1 43 PRO HB2 1 44 GLY H 2.954 . 4.045 3.898 1.870 4.226 0.181 8 0 "[ . 1 .]" 1
320 1 43 PRO QD 1 43 PRO HG2 1.735 . 2.111 2.197 2.158 2.216 0.105 13 0 "[ . 1 .]" 1
321 1 43 PRO QD 1 45 ASP HA 6.478 . 11.723 3.716 3.036 4.310 . 0 0 "[ . 1 .]" 1
322 1 43 PRO QD 1 46 ASP H 2.716 . 3.638 3.351 3.066 3.556 . 0 0 "[ . 1 .]" 1
323 1 43 PRO QD 1 48 SER QB 1.584 . 1.898 1.946 1.710 2.175 0.277 7 0 "[ . 1 .]" 1
324 1 43 PRO HG2 1 44 GLY H 2.666 . 3.554 3.573 3.406 3.658 0.104 8 0 "[ . 1 .]" 1
325 1 43 PRO HG2 1 45 ASP HA 2.670 . 3.561 3.242 2.752 3.635 0.074 2 0 "[ . 1 .]" 1
326 1 43 PRO HG2 1 46 ASP QB 2.564 . 3.385 2.608 1.938 2.939 . 0 0 "[ . 1 .]" 1
327 1 44 GLY H 1 44 GLY HA3 2.411 . 2.607 2.800 2.301 2.906 0.299 13 0 "[ . 1 .]" 1
328 1 44 GLY HA3 1 45 ASP H 2.225 . 2.844 2.502 2.278 3.457 0.613 15 1 "[ . 1 +]" 1
329 1 45 ASP H 1 46 ASP QB 2.341 . 3.026 3.053 2.690 4.020 0.994 15 1 "[ . 1 +]" 1
330 1 45 ASP HA 1 45 ASP HB3 2.201 . 2.807 2.853 2.451 3.041 0.234 12 0 "[ . 1 .]" 1
331 1 45 ASP HA 1 46 ASP H 2.466 . 3.226 2.394 2.143 2.936 . 0 0 "[ . 1 .]" 1
332 1 46 ASP H 1 46 ASP QB 2.385 . 3.096 2.566 2.204 2.799 . 0 0 "[ . 1 .]" 1
333 1 46 ASP HA 1 46 ASP QB . . 2.822 2.396 2.292 2.486 . 0 0 "[ . 1 .]" 1
334 1 46 ASP HA 1 47 ALA H 2.619 . 3.476 2.931 2.259 3.537 0.061 9 0 "[ . 1 .]" 1
335 1 46 ASP QB 1 47 ALA H 3.037 . 4.190 2.564 1.818 3.958 0.087 9 0 "[ . 1 .]" 1
336 1 46 ASP QB 1 48 SER H 3.952 . 5.905 3.889 2.712 5.781 . 0 0 "[ . 1 .]" 1
337 1 47 ALA H 1 47 ALA HA 2.889 . 3.932 2.826 2.271 2.940 . 0 0 "[ . 1 .]" 1
338 1 47 ALA H 1 47 ALA MB 2.544 . 3.353 2.406 2.180 2.968 . 0 0 "[ . 1 .]" 1
339 1 47 ALA HA 1 48 SER H 2.874 . 3.906 2.925 2.188 3.535 . 0 0 "[ . 1 .]" 1
340 1 47 ALA MB 1 48 SER H 3.747 . 5.502 2.991 1.819 3.704 0.179 13 0 "[ . 1 .]" 1
341 1 48 SER HA 1 48 SER QB 4.565 . 7.070 2.340 2.181 2.496 . 0 0 "[ . 1 .]" 1
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