NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
424765 |
2g9l   |
7065 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2g9l
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 3
_Distance_constraint_stats_list.Viol_count 0
_Distance_constraint_stats_list.Viol_total 0.000
_Distance_constraint_stats_list.Viol_max 0.000
_Distance_constraint_stats_list.Viol_rms 0.0000
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0000
_Distance_constraint_stats_list.Viol_average_violations_only 0.0000
_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 6 LEU 0.000 0.000 . 0 "[ . 1 .]"
1 8 GLN 0.000 0.000 . 0 "[ . 1 .]"
1 31 CYS 0.000 0.000 . 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 6 LEU H 1 6 LEU HA . . 3.000 2.849 2.823 2.874 . 0 0 "[ . 1 .]" 1
2 1 8 GLN H 1 8 GLN HA . . 3.000 2.804 2.749 2.854 . 0 0 "[ . 1 .]" 1
3 1 31 CYS H 1 31 CYS HA . . 3.000 2.877 2.806 2.930 . 0 0 "[ . 1 .]" 1
stop_
save_
save_distance_constraint_statistics_2
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 2
_Distance_constraint_stats_list.Constraint_count 333
_Distance_constraint_stats_list.Viol_count 665
_Distance_constraint_stats_list.Viol_total 1613.343
_Distance_constraint_stats_list.Viol_max 1.504
_Distance_constraint_stats_list.Viol_rms 0.0950
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0215
_Distance_constraint_stats_list.Viol_average_violations_only 0.1617
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details .
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 0.120 0.056 7 0 "[ . 1 .]"
1 2 ILE 8.967 0.830 7 4 "[-* . + 1 * .]"
1 3 LEU 3.953 0.331 3 0 "[ . 1 .]"
1 4 ASP 10.887 0.493 13 0 "[ . 1 .]"
1 5 THR 7.954 0.479 7 0 "[ . 1 .]"
1 6 LEU 7.278 0.501 12 2 "[ . -1 + .]"
1 7 LYS 2.410 0.202 4 0 "[ . 1 .]"
1 8 GLN 4.460 0.333 7 0 "[ . 1 .]"
1 9 PHE 3.943 0.333 7 0 "[ . 1 .]"
1 10 ALA 0.856 0.654 3 1 "[ + . 1 .]"
1 11 LYS 3.320 0.627 12 1 "[ . 1 + .]"
1 12 GLY 1.054 0.124 3 0 "[ . 1 .]"
1 13 VAL 12.695 0.758 13 14 "[****-* *****+**]"
1 14 GLY 11.330 0.758 13 14 "[****-* *****+**]"
1 15 LYS 6.033 0.627 12 1 "[ . 1 + .]"
1 16 ASP 1.521 0.597 14 2 "[ . - +.]"
1 17 LEU 10.554 1.266 6 7 "[* -*+** 1* .]"
1 18 VAL 5.728 0.509 4 1 "[ +. 1 .]"
1 19 LYS 0.761 0.245 7 0 "[ . 1 .]"
1 20 GLY 0.376 0.031 1 0 "[ . 1 .]"
1 21 ALA 0.229 0.033 12 0 "[ . 1 .]"
1 22 ALA 0.805 0.033 12 0 "[ . 1 .]"
1 23 GLN 6.464 0.370 7 0 "[ . 1 .]"
1 24 GLY 0.248 0.034 1 0 "[ . 1 .]"
1 25 VAL 4.818 0.636 15 6 "[ **. * 1 *-+]"
1 26 LEU 9.831 0.636 15 3 "[ * . 1 - +]"
1 27 SER 2.137 0.350 9 0 "[ . 1 .]"
1 28 THR 0.001 0.001 9 0 "[ . 1 .]"
1 29 VAL 4.990 0.846 8 5 "[ * +-1 * *.]"
1 30 SER 4.972 0.846 8 5 "[ * +-1 * *.]"
1 31 CYS 0.240 0.106 9 0 "[ . 1 .]"
1 32 LYS 13.601 1.504 2 9 "[*+ * ***** - .]"
1 33 LEU 3.590 0.793 5 2 "[ + -1 .]"
1 34 ALA 0.378 0.095 2 0 "[ . 1 .]"
1 35 LYS 2.641 0.402 7 0 "[ . 1 .]"
1 36 THR 0.113 0.035 10 0 "[ . 1 .]"
1 37 CYS 2.943 0.325 11 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 ILE HA 1 2 ILE HB 2.098 . 2.598 2.539 2.431 2.645 0.047 5 0 "[ . 1 .]" 2
2 1 2 ILE HA 1 5 THR MG 5.154 . 6.154 3.738 3.605 4.071 . 0 0 "[ . 1 .]" 2
3 1 2 ILE HA 1 2 ILE MG 3.271 . 4.271 2.891 2.197 3.255 . 0 0 "[ . 1 .]" 2
4 1 2 ILE HG12 1 2 ILE MG 3.238 . 4.238 2.731 2.269 3.228 . 0 0 "[ . 1 .]" 2
5 1 2 ILE H 1 2 ILE HA 2.813 . 3.313 2.860 2.790 2.938 . 0 0 "[ . 1 .]" 2
6 1 1 GLY HA3 1 2 ILE H 3.172 . 3.672 2.975 2.433 3.728 0.056 7 0 "[ . 1 .]" 2
7 1 1 GLY HA2 1 2 ILE H 3.236 . 3.736 3.025 2.518 3.676 . 0 0 "[ . 1 .]" 2
8 1 2 ILE H 1 2 ILE HB 2.605 . 3.105 2.700 2.106 3.572 0.467 10 0 "[ . 1 .]" 2
9 1 2 ILE H 1 2 ILE HG12 3.278 . 3.778 3.877 1.942 4.608 0.830 7 4 "[-* . + 1 * .]" 2
10 1 2 ILE H 1 2 ILE MG 3.794 . 4.794 2.399 1.846 2.685 . 0 0 "[ . 1 .]" 2
11 1 2 ILE H 1 3 LEU H 2.983 . 3.483 2.791 2.333 3.485 0.002 9 0 "[ . 1 .]" 2
12 1 3 LEU HA 1 3 LEU MD1 3.496 . 4.496 3.742 2.136 3.866 . 0 0 "[ . 1 .]" 2
13 1 3 LEU H 1 3 LEU HA 2.759 . 3.259 2.876 2.828 2.903 . 0 0 "[ . 1 .]" 2
14 1 2 ILE HA 1 3 LEU H 3.697 . 4.197 3.306 2.620 3.567 . 0 0 "[ . 1 .]" 2
15 1 2 ILE HB 1 3 LEU H 3.628 . 4.128 4.072 3.750 4.459 0.331 3 0 "[ . 1 .]" 2
16 1 3 LEU H 1 3 LEU HB2 2.636 . 3.136 2.422 2.250 2.478 . 0 0 "[ . 1 .]" 2
17 1 3 LEU H 1 3 LEU HG 3.044 . 3.544 2.294 2.086 3.785 0.241 8 0 "[ . 1 .]" 2
18 1 3 LEU H 1 3 LEU HB3 3.100 . 3.600 3.557 3.521 3.591 . 0 0 "[ . 1 .]" 2
19 1 3 LEU H 1 3 LEU MD1 3.554 . 4.554 3.578 3.497 3.815 . 0 0 "[ . 1 .]" 2
20 1 3 LEU H 1 4 ASP H 2.705 . 3.205 2.597 2.452 2.758 . 0 0 "[ . 1 .]" 2
21 1 4 ASP HA 1 4 ASP HB3 2.924 . 3.424 2.852 2.450 3.051 . 0 0 "[ . 1 .]" 2
22 1 4 ASP HA 1 4 ASP HB2 2.602 . 3.102 2.640 2.457 3.049 . 0 0 "[ . 1 .]" 2
23 1 4 ASP HA 1 7 LYS HB2 3.078 . 3.578 2.637 2.262 3.448 . 0 0 "[ . 1 .]" 2
24 1 4 ASP HA 1 7 LYS HB3 3.334 . 3.834 3.020 2.088 4.006 0.172 7 0 "[ . 1 .]" 2
25 1 4 ASP HA 1 7 LYS QD 3.728 . 4.728 3.847 2.663 4.510 . 0 0 "[ . 1 .]" 2
26 1 4 ASP H 1 4 ASP HA 2.850 . 3.350 2.960 2.951 2.967 . 0 0 "[ . 1 .]" 2
27 1 4 ASP H 1 5 THR HB 3.794 . 4.294 4.290 4.184 4.504 0.210 5 0 "[ . 1 .]" 2
28 1 3 LEU HA 1 4 ASP H 3.041 . 3.541 3.494 3.428 3.558 0.017 9 0 "[ . 1 .]" 2
29 1 2 ILE HA 1 4 ASP H 4.703 . 5.203 3.771 3.387 3.901 . 0 0 "[ . 1 .]" 2
30 1 4 ASP H 1 5 THR HA 3.977 . 4.477 4.531 4.514 4.546 0.069 6 0 "[ . 1 .]" 2
31 1 4 ASP H 1 4 ASP HB3 2.875 . 3.375 2.782 2.426 3.612 0.237 4 0 "[ . 1 .]" 2
32 1 4 ASP H 1 4 ASP HB2 2.605 . 3.105 2.733 2.380 3.598 0.493 13 0 "[ . 1 .]" 2
33 1 3 LEU HB2 1 4 ASP H 3.143 . 3.643 3.078 2.564 3.349 . 0 0 "[ . 1 .]" 2
34 1 3 LEU HB3 1 4 ASP H 3.418 . 3.918 4.021 3.699 4.204 0.286 15 0 "[ . 1 .]" 2
35 1 5 THR HA 1 8 GLN QG 3.910 . 4.910 4.477 4.175 4.847 . 0 0 "[ . 1 .]" 2
36 1 5 THR HA 1 8 GLN HB3 2.918 . 3.418 3.035 2.521 3.483 0.065 2 0 "[ . 1 .]" 2
37 1 5 THR HA 1 8 GLN HB2 2.924 . 3.424 3.386 3.018 3.610 0.186 13 0 "[ . 1 .]" 2
38 1 5 THR HA 1 5 THR MG 2.959 . 3.959 2.398 2.373 2.434 . 0 0 "[ . 1 .]" 2
39 1 2 ILE HA 1 5 THR HB 2.713 . 3.213 2.603 2.297 3.424 0.211 5 0 "[ . 1 .]" 2
40 1 5 THR HA 1 5 THR HB 2.832 . 3.332 3.042 3.035 3.046 . 0 0 "[ . 1 .]" 2
41 1 4 ASP HA 1 5 THR H 3.235 . 3.735 3.475 3.410 3.516 . 0 0 "[ . 1 .]" 2
42 1 5 THR H 1 5 THR HB 2.855 . 3.355 2.499 2.422 2.547 . 0 0 "[ . 1 .]" 2
43 1 3 LEU HA 1 5 THR H 3.470 . 3.970 3.982 3.971 3.988 0.018 12 0 "[ . 1 .]" 2
44 1 2 ILE HA 1 5 THR H 3.272 . 3.772 3.105 2.763 3.418 . 0 0 "[ . 1 .]" 2
45 1 5 THR H 1 5 THR HA 2.725 . 3.225 2.822 2.761 2.842 . 0 0 "[ . 1 .]" 2
46 1 4 ASP HB3 1 5 THR H 3.394 . 3.894 3.417 2.901 4.179 0.285 5 0 "[ . 1 .]" 2
47 1 4 ASP HB2 1 5 THR H 3.172 . 3.672 3.851 3.092 4.151 0.479 7 0 "[ . 1 .]" 2
48 1 5 THR H 1 5 THR MG 3.823 . 4.823 3.755 3.734 3.776 . 0 0 "[ . 1 .]" 2
49 1 3 LEU H 1 5 THR H 3.910 . 4.410 3.700 3.279 4.051 . 0 0 "[ . 1 .]" 2
50 1 6 LEU HA 1 9 PHE QB 3.096 . 4.096 2.830 2.343 3.295 . 0 0 "[ . 1 .]" 2
51 1 6 LEU HA 1 6 LEU HB2 2.462 . 2.962 2.878 2.420 3.046 0.084 9 0 "[ . 1 .]" 2
52 1 5 THR HB 1 6 LEU H 3.359 . 3.859 2.439 2.227 2.608 . 0 0 "[ . 1 .]" 2
53 1 5 THR HA 1 6 LEU H 3.260 . 3.760 3.601 3.576 3.625 . 0 0 "[ . 1 .]" 2
54 1 6 LEU H 1 6 LEU HB3 2.573 . 3.073 3.273 2.466 3.574 0.501 12 2 "[ . -1 + .]" 2
55 1 6 LEU H 1 6 LEU HG 2.598 . 3.098 2.115 2.064 2.210 . 0 0 "[ . 1 .]" 2
56 1 6 LEU H 1 6 LEU HB2 2.986 . 3.486 2.754 2.396 3.593 0.107 11 0 "[ . 1 .]" 2
57 1 5 THR MG 1 6 LEU H 5.082 . 6.082 3.371 3.127 3.564 . 0 0 "[ . 1 .]" 2
58 1 2 ILE MD 1 6 LEU H 4.045 . 5.045 3.704 3.131 4.147 . 0 0 "[ . 1 .]" 2
59 1 5 THR H 1 6 LEU H 2.688 . 3.188 2.695 2.516 2.869 . 0 0 "[ . 1 .]" 2
60 1 7 LYS HA 1 7 LYS HB2 2.444 . 2.944 2.754 2.436 3.042 0.098 14 0 "[ . 1 .]" 2
61 1 7 LYS HA 1 7 LYS QD 2.905 . 3.905 2.629 1.935 3.867 . 0 0 "[ . 1 .]" 2
62 1 7 LYS HA 1 10 ALA MB 2.692 . 3.692 2.377 2.244 2.547 . 0 0 "[ . 1 .]" 2
63 1 7 LYS HA 1 7 LYS QG 2.827 . 3.827 2.661 2.359 3.083 . 0 0 "[ . 1 .]" 2
64 1 4 ASP HA 1 7 LYS H 3.758 . 4.258 3.415 3.030 4.011 . 0 0 "[ . 1 .]" 2
65 1 7 LYS H 1 7 LYS HA 2.549 . 3.049 2.823 2.777 2.863 . 0 0 "[ . 1 .]" 2
66 1 7 LYS H 1 7 LYS HB2 2.440 . 2.940 2.347 2.129 2.600 . 0 0 "[ . 1 .]" 2
67 1 7 LYS H 1 7 LYS QD 3.056 . 4.056 3.299 1.856 4.218 0.162 3 0 "[ . 1 .]" 2
68 1 6 LEU HB2 1 7 LYS H 3.280 . 3.780 2.998 2.496 3.982 0.202 4 0 "[ . 1 .]" 2
69 1 7 LYS H 1 7 LYS QG 3.031 . 4.031 3.414 1.968 3.997 . 0 0 "[ . 1 .]" 2
70 1 8 GLN HA 1 8 GLN QG 2.959 . 3.959 2.520 2.379 3.037 . 0 0 "[ . 1 .]" 2
71 1 8 GLN HB3 1 8 GLN QG 2.460 . 3.460 2.344 2.173 2.408 . 0 0 "[ . 1 .]" 2
72 1 8 GLN HB2 1 8 GLN QG 2.404 . 3.404 2.268 2.155 2.381 . 0 0 "[ . 1 .]" 2
73 1 5 THR HA 1 8 GLN H 3.180 . 3.680 3.458 3.272 3.635 . 0 0 "[ . 1 .]" 2
74 1 8 GLN H 1 8 GLN QG 3.053 . 4.053 3.931 3.902 3.991 . 0 0 "[ . 1 .]" 2
75 1 8 GLN H 1 8 GLN HB3 2.812 . 3.312 2.518 2.418 2.599 . 0 0 "[ . 1 .]" 2
76 1 8 GLN H 1 8 GLN HB2 2.756 . 3.256 2.375 2.293 2.522 . 0 0 "[ . 1 .]" 2
77 1 9 PHE HA 1 9 PHE QB 2.516 . 3.516 2.360 2.344 2.386 . 0 0 "[ . 1 .]" 2
78 1 9 PHE H 1 9 PHE QD 4.356 . 6.356 3.370 2.489 4.182 . 0 0 "[ . 1 .]" 2
79 1 9 PHE H 1 9 PHE HA 2.615 . 3.115 2.863 2.820 2.933 . 0 0 "[ . 1 .]" 2
80 1 8 GLN HA 1 9 PHE H 3.530 . 4.030 3.591 3.568 3.610 . 0 0 "[ . 1 .]" 2
81 1 8 GLN QG 1 9 PHE H 4.506 . 5.506 3.793 3.388 4.195 . 0 0 "[ . 1 .]" 2
82 1 8 GLN HB3 1 9 PHE H 3.076 . 3.576 2.389 2.266 2.526 . 0 0 "[ . 1 .]" 2
83 1 8 GLN HB2 1 9 PHE H 2.982 . 3.482 3.740 3.658 3.815 0.333 7 0 "[ . 1 .]" 2
84 1 8 GLN H 1 9 PHE H 2.880 . 3.380 2.792 2.622 2.970 . 0 0 "[ . 1 .]" 2
85 1 10 ALA HA 1 13 VAL HB 2.743 . 3.243 2.766 2.404 3.897 0.654 3 1 "[ + . 1 .]" 2
86 1 10 ALA HA 1 13 VAL MG1 5.455 . 6.455 4.037 2.108 4.554 . 0 0 "[ . 1 .]" 2
87 1 10 ALA HA 1 13 VAL MG2 3.566 . 4.566 3.698 3.041 4.761 0.195 3 0 "[ . 1 .]" 2
88 1 10 ALA H 1 10 ALA HA 2.526 . 3.026 2.846 2.801 2.870 . 0 0 "[ . 1 .]" 2
89 1 10 ALA H 1 10 ALA MB 2.683 . 3.683 2.218 2.204 2.240 . 0 0 "[ . 1 .]" 2
90 1 10 ALA H 1 11 LYS H 3.660 . 4.160 2.677 2.587 2.839 . 0 0 "[ . 1 .]" 2
91 1 9 PHE HA 1 11 LYS H 3.970 . 4.470 4.347 4.226 4.477 0.007 13 0 "[ . 1 .]" 2
92 1 11 LYS H 1 11 LYS HA 2.780 . 3.280 2.920 2.868 2.957 . 0 0 "[ . 1 .]" 2
93 1 11 LYS H 1 11 LYS QD 3.526 . 4.526 3.983 3.618 4.563 0.037 10 0 "[ . 1 .]" 2
94 1 10 ALA MB 1 11 LYS H 3.193 . 4.193 2.598 2.500 2.823 . 0 0 "[ . 1 .]" 2
95 1 11 LYS H 1 11 LYS QG 4.421 . 5.421 2.773 1.955 4.043 . 0 0 "[ . 1 .]" 2
96 1 9 PHE HA 1 12 GLY H 3.818 . 4.318 3.810 3.037 4.333 0.015 5 0 "[ . 1 .]" 2
97 1 12 GLY H 1 12 GLY HA2 2.410 . 2.910 2.908 2.848 2.975 0.065 7 0 "[ . 1 .]" 2
98 1 12 GLY H 1 12 GLY HA3 2.478 . 2.978 2.517 2.324 2.782 . 0 0 "[ . 1 .]" 2
99 1 13 VAL HA 1 16 ASP HB3 2.720 . 3.220 2.626 2.266 3.817 0.597 14 2 "[ . - +.]" 2
100 1 13 VAL HA 1 16 ASP HB2 2.989 . 3.489 3.201 2.201 3.608 0.119 9 0 "[ . 1 .]" 2
101 1 13 VAL HA 1 13 VAL HB 2.586 . 3.086 3.021 2.666 3.059 . 0 0 "[ . 1 .]" 2
102 1 13 VAL HA 1 13 VAL MG2 2.741 . 3.741 2.467 2.221 2.557 . 0 0 "[ . 1 .]" 2
103 1 10 ALA HA 1 13 VAL H 2.857 . 3.357 3.187 3.022 3.363 0.006 7 0 "[ . 1 .]" 2
104 1 13 VAL H 1 13 VAL HA 2.626 . 3.126 2.955 2.916 2.975 . 0 0 "[ . 1 .]" 2
105 1 13 VAL H 1 13 VAL HB 2.424 . 2.924 2.503 2.271 2.636 . 0 0 "[ . 1 .]" 2
106 1 13 VAL H 1 13 VAL MG1 3.854 . 4.854 3.719 2.384 3.860 . 0 0 "[ . 1 .]" 2
107 1 13 VAL H 1 13 VAL MG2 2.885 . 3.885 2.435 2.248 3.693 . 0 0 "[ . 1 .]" 2
108 1 14 GLY HA2 1 17 LEU QB 3.253 . 3.753 2.261 2.062 2.419 . 0 0 "[ . 1 .]" 2
109 1 12 GLY HA2 1 14 GLY H 2.468 . 2.968 3.009 2.878 3.092 0.124 3 0 "[ . 1 .]" 2
110 1 14 GLY H 1 14 GLY HA2 2.546 . 3.046 2.962 2.928 2.984 . 0 0 "[ . 1 .]" 2
111 1 14 GLY H 1 14 GLY HA3 2.718 . 3.218 2.577 2.414 2.669 . 0 0 "[ . 1 .]" 2
112 1 13 VAL HA 1 14 GLY H 3.480 . 3.980 2.765 2.582 3.245 . 0 0 "[ . 1 .]" 2
113 1 13 VAL HB 1 14 GLY H 3.010 . 3.510 4.171 3.682 4.268 0.758 13 14 "[****-* *****+**]" 2
114 1 14 GLY H 1 15 LYS QB 3.737 . 4.737 3.689 3.345 4.155 . 0 0 "[ . 1 .]" 2
115 1 13 VAL MG1 1 14 GLY H 4.752 . 5.752 4.141 3.112 4.353 . 0 0 "[ . 1 .]" 2
116 1 13 VAL MG2 1 14 GLY H 4.448 . 5.448 4.235 4.159 4.404 . 0 0 "[ . 1 .]" 2
117 1 14 GLY H 1 16 ASP H 2.998 . 3.498 2.676 2.463 3.164 . 0 0 "[ . 1 .]" 2
118 1 13 VAL H 1 14 GLY H 2.890 . 3.390 2.842 2.385 3.053 . 0 0 "[ . 1 .]" 2
119 1 14 GLY H 1 15 LYS H 2.816 . 3.316 1.594 1.515 1.768 . 0 0 "[ . 1 .]" 2
120 1 14 GLY H 1 18 VAL H 4.306 . 4.806 4.841 4.815 4.912 0.106 3 0 "[ . 1 .]" 2
121 1 15 LYS HA 1 18 VAL HB 2.582 . 3.082 2.201 2.073 2.346 . 0 0 "[ . 1 .]" 2
122 1 15 LYS HA 1 18 VAL MG1 3.604 . 4.604 3.574 3.338 3.799 . 0 0 "[ . 1 .]" 2
123 1 15 LYS HA 1 18 VAL MG2 4.448 . 5.448 3.457 3.163 3.692 . 0 0 "[ . 1 .]" 2
124 1 11 LYS HA 1 15 LYS H 3.604 . 4.104 4.317 4.019 4.731 0.627 12 1 "[ . 1 + .]" 2
125 1 15 LYS H 1 15 LYS HA 2.636 . 3.136 2.936 2.880 2.964 . 0 0 "[ . 1 .]" 2
126 1 12 GLY HA2 1 15 LYS H 3.409 . 3.909 2.667 2.432 3.002 . 0 0 "[ . 1 .]" 2
127 1 14 GLY HA2 1 15 LYS H 3.050 . 3.550 3.527 3.479 3.550 0.000 14 0 "[ . 1 .]" 2
128 1 14 GLY HA3 1 15 LYS H 3.412 . 3.912 2.962 2.846 3.138 . 0 0 "[ . 1 .]" 2
129 1 13 VAL HA 1 15 LYS H 3.380 . 3.880 3.914 3.892 3.926 0.046 12 0 "[ . 1 .]" 2
130 1 15 LYS H 1 15 LYS QD . . 3.762 3.560 2.289 4.039 0.277 1 0 "[ . 1 .]" 2
131 1 15 LYS H 1 15 LYS QG 4.332 . 5.332 2.479 1.963 4.019 . 0 0 "[ . 1 .]" 2
132 1 16 ASP HA 1 16 ASP HB3 2.772 . 3.272 2.979 2.536 3.047 . 0 0 "[ . 1 .]" 2
133 1 16 ASP HA 1 16 ASP HB2 2.592 . 3.092 2.565 2.472 3.041 . 0 0 "[ . 1 .]" 2
134 1 16 ASP HA 1 19 LYS QB 2.921 . 3.921 2.117 1.977 2.192 . 0 0 "[ . 1 .]" 2
135 1 16 ASP H 1 16 ASP HA 2.933 . 3.433 2.879 2.846 2.918 . 0 0 "[ . 1 .]" 2
136 1 13 VAL HA 1 16 ASP H 3.239 . 3.739 3.196 2.987 3.413 . 0 0 "[ . 1 .]" 2
137 1 16 ASP H 1 16 ASP HB3 2.940 . 3.440 2.604 2.393 3.524 0.084 14 0 "[ . 1 .]" 2
138 1 16 ASP H 1 16 ASP HB2 3.095 . 3.595 2.469 2.259 2.598 . 0 0 "[ . 1 .]" 2
139 1 15 LYS H 1 16 ASP H 2.602 . 3.102 2.245 2.099 2.438 . 0 0 "[ . 1 .]" 2
140 1 16 ASP H 1 18 VAL H 3.582 . 4.082 4.000 3.716 4.086 0.004 10 0 "[ . 1 .]" 2
141 1 16 ASP HA 1 17 LEU H 3.844 . 4.344 3.499 3.449 3.534 . 0 0 "[ . 1 .]" 2
142 1 14 GLY HA3 1 17 LEU H 3.829 . 4.329 4.313 4.200 4.412 0.083 4 0 "[ . 1 .]" 2
143 1 13 VAL HA 1 17 LEU H 4.264 . 4.764 4.137 3.821 4.375 . 0 0 "[ . 1 .]" 2
144 1 17 LEU H 1 17 LEU QB . . 2.738 2.293 2.156 2.435 . 0 0 "[ . 1 .]" 2
145 1 17 LEU H 1 17 LEU HG 2.659 . 3.159 3.270 2.442 4.425 1.266 6 7 "[* **+*- 1* .]" 2
146 1 17 LEU H 1 18 VAL MG1 4.884 . 5.884 5.335 5.227 5.473 . 0 0 "[ . 1 .]" 2
147 1 17 LEU H 1 17 LEU QD 4.463 . 5.463 3.156 2.199 3.768 . 0 0 "[ . 1 .]" 2
148 1 17 LEU H 1 19 LYS H 2.615 . 3.115 3.148 3.140 3.155 0.040 8 0 "[ . 1 .]" 2
149 1 16 ASP H 1 17 LEU H 2.830 . 3.330 2.499 2.321 2.648 . 0 0 "[ . 1 .]" 2
150 1 17 LEU H 1 18 VAL H 2.864 . 3.364 2.142 2.065 2.283 . 0 0 "[ . 1 .]" 2
151 1 18 VAL HA 1 18 VAL HB 2.688 . 3.188 3.028 3.015 3.039 . 0 0 "[ . 1 .]" 2
152 1 17 LEU QB 1 18 VAL HA 3.238 . 3.738 3.975 3.856 4.247 0.509 4 1 "[ +. 1 .]" 2
153 1 18 VAL HA 1 21 ALA MB 2.984 . 3.984 2.369 2.209 3.107 . 0 0 "[ . 1 .]" 2
154 1 18 VAL HA 1 18 VAL MG1 2.576 . 3.576 2.538 2.496 2.574 . 0 0 "[ . 1 .]" 2
155 1 18 VAL HA 1 18 VAL MG2 2.968 . 3.968 2.263 2.227 2.284 . 0 0 "[ . 1 .]" 2
156 1 18 VAL HB 1 18 VAL MG1 2.352 . 3.352 2.143 2.126 2.154 . 0 0 "[ . 1 .]" 2
157 1 18 VAL HB 1 18 VAL MG2 2.386 . 3.386 2.165 2.161 2.171 . 0 0 "[ . 1 .]" 2
158 1 15 LYS HA 1 18 VAL H 3.070 . 3.570 3.023 2.831 3.155 . 0 0 "[ . 1 .]" 2
159 1 18 VAL H 1 18 VAL HA 2.644 . 3.144 2.892 2.873 2.922 . 0 0 "[ . 1 .]" 2
160 1 18 VAL H 1 18 VAL HB 2.612 . 3.112 2.296 2.225 2.373 . 0 0 "[ . 1 .]" 2
161 1 17 LEU QB 1 18 VAL H 3.253 . 3.753 2.460 2.233 2.569 . 0 0 "[ . 1 .]" 2
162 1 15 LYS QB 1 18 VAL H 3.526 . 4.526 4.635 4.550 4.741 0.215 1 0 "[ . 1 .]" 2
163 1 18 VAL H 1 18 VAL MG1 2.984 . 3.984 3.708 3.663 3.768 . 0 0 "[ . 1 .]" 2
164 1 18 VAL H 1 18 VAL MG2 3.881 . 4.881 2.513 2.416 2.653 . 0 0 "[ . 1 .]" 2
165 1 19 LYS HA 1 19 LYS QD 2.878 . 3.878 3.016 1.975 4.123 0.245 7 0 "[ . 1 .]" 2
166 1 19 LYS HA 1 19 LYS QG 2.419 . 3.419 2.574 2.287 3.019 . 0 0 "[ . 1 .]" 2
167 1 16 ASP HA 1 19 LYS H 5.204 . 5.704 3.404 3.161 3.647 . 0 0 "[ . 1 .]" 2
168 1 18 VAL HA 1 19 LYS H 3.110 . 3.610 3.519 3.495 3.546 . 0 0 "[ . 1 .]" 2
169 1 18 VAL HB 1 19 LYS H 2.648 . 3.148 3.009 2.929 3.152 0.004 7 0 "[ . 1 .]" 2
170 1 19 LYS H 1 19 LYS QB 2.683 . 3.683 2.224 2.127 2.249 . 0 0 "[ . 1 .]" 2
171 1 18 VAL MG2 1 19 LYS H 3.958 . 4.958 4.125 4.072 4.197 . 0 0 "[ . 1 .]" 2
172 1 18 VAL H 1 19 LYS H 2.810 . 3.310 2.418 2.366 2.452 . 0 0 "[ . 1 .]" 2
173 1 20 GLY QA 1 23 GLN HB3 3.641 . 4.641 3.751 2.525 4.099 . 0 0 "[ . 1 .]" 2
174 1 20 GLY QA 1 23 GLN HB2 3.509 . 4.509 2.879 2.452 3.672 . 0 0 "[ . 1 .]" 2
175 1 19 LYS QB 1 20 GLY QA 3.402 . 4.902 3.843 3.776 3.957 . 0 0 "[ . 1 .]" 2
176 1 20 GLY QA 1 21 ALA MB 4.344 . 5.844 4.136 4.000 4.170 . 0 0 "[ . 1 .]" 2
177 1 17 LEU HA 1 20 GLY H 3.072 . 3.572 2.965 2.834 3.187 . 0 0 "[ . 1 .]" 2
178 1 20 GLY H 1 20 GLY QA 2.656 . 3.656 2.214 2.202 2.342 . 0 0 "[ . 1 .]" 2
179 1 19 LYS QB 1 20 GLY H 2.968 . 3.968 2.738 2.621 3.470 . 0 0 "[ . 1 .]" 2
180 1 20 GLY H 1 22 ALA H 3.048 . 3.548 3.573 3.550 3.579 0.031 1 0 "[ . 1 .]" 2
181 1 21 ALA HA 1 21 ALA MB 2.148 . 3.148 2.149 2.146 2.153 . 0 0 "[ . 1 .]" 2
182 1 21 ALA H 1 21 ALA HA 2.521 . 3.021 2.860 2.799 2.872 . 0 0 "[ . 1 .]" 2
183 1 20 GLY QA 1 21 ALA H 2.741 . 3.741 2.682 2.446 2.731 . 0 0 "[ . 1 .]" 2
184 1 21 ALA H 1 21 ALA MB 2.372 . 3.372 2.211 2.182 2.223 . 0 0 "[ . 1 .]" 2
185 1 22 ALA HA 1 25 VAL QG 3.140 . 4.140 2.655 2.075 3.424 . 0 0 "[ . 1 .]" 2
186 1 21 ALA HA 1 22 ALA H 3.025 . 3.525 3.540 3.533 3.558 0.033 12 0 "[ . 1 .]" 2
187 1 22 ALA H 1 22 ALA HA 2.420 . 2.920 2.914 2.831 2.942 0.022 13 0 "[ . 1 .]" 2
188 1 22 ALA H 1 22 ALA MB 2.436 . 3.436 2.282 2.248 2.306 . 0 0 "[ . 1 .]" 2
189 1 23 GLN HA 1 23 GLN HG2 3.072 . 3.572 3.000 2.413 3.757 0.185 1 0 "[ . 1 .]" 2
190 1 23 GLN HB3 1 23 GLN HG2 2.569 . 3.069 2.623 2.436 3.052 . 0 0 "[ . 1 .]" 2
191 1 23 GLN HB2 1 23 GLN HG2 2.467 . 2.967 2.820 2.440 3.047 0.080 10 0 "[ . 1 .]" 2
192 1 21 ALA HA 1 23 GLN H 3.601 . 4.101 3.801 3.580 4.105 0.004 2 0 "[ . 1 .]" 2
193 1 22 ALA HA 1 23 GLN H 3.120 . 3.620 3.181 2.829 3.559 . 0 0 "[ . 1 .]" 2
194 1 23 GLN H 1 23 GLN HA 2.700 . 3.200 2.879 2.795 2.946 . 0 0 "[ . 1 .]" 2
195 1 23 GLN H 1 23 GLN HG3 3.701 . 4.201 4.460 4.329 4.571 0.370 7 0 "[ . 1 .]" 2
196 1 23 GLN H 1 23 GLN HG2 3.823 . 4.323 4.421 4.306 4.580 0.257 1 0 "[ . 1 .]" 2
197 1 23 GLN H 1 23 GLN HB3 2.626 . 3.126 2.457 2.350 2.562 . 0 0 "[ . 1 .]" 2
198 1 23 GLN H 1 23 GLN HB2 2.700 . 3.200 2.536 2.317 2.785 . 0 0 "[ . 1 .]" 2
199 1 24 GLY H 1 25 VAL HA 3.377 . 3.877 3.645 1.977 3.902 0.025 11 0 "[ . 1 .]" 2
200 1 23 GLN HB3 1 24 GLY H 2.917 . 3.417 2.435 2.151 2.937 . 0 0 "[ . 1 .]" 2
201 1 25 VAL HA 1 25 VAL HB 2.752 . 3.252 2.812 2.445 3.058 . 0 0 "[ . 1 .]" 2
202 1 25 VAL HA 1 28 THR MG 4.344 . 5.344 4.206 3.746 4.564 . 0 0 "[ . 1 .]" 2
203 1 25 VAL HA 1 25 VAL QG 2.633 . 3.633 2.176 2.081 2.267 . 0 0 "[ . 1 .]" 2
204 1 24 GLY QA 1 25 VAL H 3.078 . 4.078 2.536 2.205 3.422 . 0 0 "[ . 1 .]" 2
205 1 25 VAL H 1 25 VAL HA 2.760 . 3.260 2.823 2.752 2.924 . 0 0 "[ . 1 .]" 2
206 1 25 VAL H 1 25 VAL HB 2.540 . 3.040 2.720 2.382 3.558 0.518 4 3 "[ +. * 1 -.]" 2
207 1 25 VAL H 1 25 VAL QG 2.827 . 3.827 1.966 1.812 2.131 . 0 0 "[ . 1 .]" 2
208 1 26 LEU HA 1 26 LEU HB3 2.352 . 2.852 2.462 2.455 2.471 . 0 0 "[ . 1 .]" 2
209 1 26 LEU HA 1 26 LEU HG 2.821 . 3.321 3.166 3.145 3.202 . 0 0 "[ . 1 .]" 2
210 1 26 LEU HA 1 26 LEU HB2 2.476 . 2.976 3.039 3.035 3.043 0.067 15 0 "[ . 1 .]" 2
211 1 26 LEU HA 1 26 LEU QD 2.959 . 3.959 2.100 2.095 2.105 . 0 0 "[ . 1 .]" 2
212 1 25 VAL HA 1 26 LEU H 3.490 . 3.990 3.572 3.531 3.603 . 0 0 "[ . 1 .]" 2
213 1 25 VAL HB 1 26 LEU H 2.705 . 3.205 2.875 2.176 3.841 0.636 15 3 "[ * . 1 - +]" 2
214 1 26 LEU H 1 26 LEU HB3 2.683 . 3.183 3.562 3.543 3.579 0.396 4 0 "[ . 1 .]" 2
215 1 26 LEU H 1 26 LEU HG 2.791 . 3.291 2.031 1.979 2.101 . 0 0 "[ . 1 .]" 2
216 1 26 LEU H 1 26 LEU HB2 2.860 . 3.360 2.520 2.474 2.567 . 0 0 "[ . 1 .]" 2
217 1 25 VAL QG 1 26 LEU H 3.061 . 4.061 2.651 1.962 3.204 . 0 0 "[ . 1 .]" 2
218 1 26 LEU H 1 26 LEU QD 4.592 . 5.592 2.922 2.878 2.973 . 0 0 "[ . 1 .]" 2
219 1 25 VAL H 1 26 LEU H 3.610 . 4.110 2.708 2.323 2.957 . 0 0 "[ . 1 .]" 2
220 1 27 SER HA 1 27 SER HB3 2.557 . 3.057 2.604 2.426 3.047 . 0 0 "[ . 1 .]" 2
221 1 27 SER HA 1 27 SER HB2 2.777 . 3.277 2.656 2.442 3.049 . 0 0 "[ . 1 .]" 2
222 1 27 SER HA 1 30 SER QB 2.798 . 3.298 3.032 2.406 3.648 0.350 9 0 "[ . 1 .]" 2
223 1 27 SER H 1 27 SER HA 2.785 . 3.285 2.886 2.848 2.948 . 0 0 "[ . 1 .]" 2
224 1 26 LEU HA 1 27 SER H 3.182 . 3.682 3.567 3.481 3.593 . 0 0 "[ . 1 .]" 2
225 1 27 SER H 1 27 SER HB3 2.940 . 3.440 2.905 2.435 3.600 0.160 9 0 "[ . 1 .]" 2
226 1 27 SER H 1 27 SER HB2 3.014 . 3.514 2.952 2.429 3.642 0.128 8 0 "[ . 1 .]" 2
227 1 26 LEU HB3 1 27 SER H 3.440 . 3.940 3.809 3.668 4.078 0.138 9 0 "[ . 1 .]" 2
228 1 26 LEU HG 1 27 SER H 3.990 . 4.490 4.307 4.238 4.514 0.024 9 0 "[ . 1 .]" 2
229 1 26 LEU HB2 1 27 SER H 3.648 . 4.148 2.729 2.550 3.143 . 0 0 "[ . 1 .]" 2
230 1 27 SER H 1 29 VAL H 3.733 . 4.233 4.192 3.984 4.237 0.004 8 0 "[ . 1 .]" 2
231 1 26 LEU H 1 27 SER H 2.863 . 3.363 2.772 2.615 2.920 . 0 0 "[ . 1 .]" 2
232 1 25 VAL H 1 27 SER H 4.495 . 4.995 4.038 3.731 4.295 . 0 0 "[ . 1 .]" 2
233 1 27 SER H 1 28 THR H 2.998 . 3.498 2.571 2.348 2.750 . 0 0 "[ . 1 .]" 2
234 1 28 THR HA 1 28 THR MG 2.912 . 3.912 2.359 2.198 2.429 . 0 0 "[ . 1 .]" 2
235 1 25 VAL HA 1 28 THR HB 2.892 . 3.392 2.823 2.352 3.313 . 0 0 "[ . 1 .]" 2
236 1 28 THR H 1 28 THR HB 2.945 . 3.445 2.528 2.421 2.746 . 0 0 "[ . 1 .]" 2
237 1 27 SER HA 1 28 THR H 3.236 . 3.736 3.599 3.578 3.618 . 0 0 "[ . 1 .]" 2
238 1 27 SER HB3 1 28 THR H 3.958 . 4.458 3.510 2.441 3.993 . 0 0 "[ . 1 .]" 2
239 1 27 SER HB2 1 28 THR H 3.926 . 4.426 3.387 2.461 4.002 . 0 0 "[ . 1 .]" 2
240 1 25 VAL HA 1 28 THR H 3.620 . 4.120 3.452 3.214 3.958 . 0 0 "[ . 1 .]" 2
241 1 28 THR H 1 28 THR MG 3.850 . 4.850 3.757 3.739 3.796 . 0 0 "[ . 1 .]" 2
242 1 28 THR H 1 29 VAL MG1 5.948 . 6.948 5.340 4.008 6.186 . 0 0 "[ . 1 .]" 2
243 1 26 LEU H 1 28 THR H 4.157 . 4.657 4.298 4.092 4.658 0.001 9 0 "[ . 1 .]" 2
244 1 29 VAL HA 1 29 VAL HB 2.485 . 2.985 2.865 2.484 3.058 0.073 6 0 "[ . 1 .]" 2
245 1 29 VAL HA 1 29 VAL MG1 2.771 . 3.771 2.633 2.251 3.249 . 0 0 "[ . 1 .]" 2
246 1 29 VAL HA 1 29 VAL MG2 3.208 . 4.208 2.377 2.227 3.247 . 0 0 "[ . 1 .]" 2
247 1 28 THR HB 1 29 VAL H 3.881 . 4.381 2.736 2.320 4.226 . 0 0 "[ . 1 .]" 2
248 1 28 THR HA 1 29 VAL H 3.161 . 3.661 3.533 2.869 3.614 . 0 0 "[ . 1 .]" 2
249 1 29 VAL H 1 29 VAL HA 2.832 . 3.332 2.819 2.736 2.971 . 0 0 "[ . 1 .]" 2
250 1 29 VAL H 1 29 VAL HB 2.371 . 2.871 2.454 2.180 3.535 0.664 9 1 "[ . +1 .]" 2
251 1 28 THR MG 1 29 VAL H 5.657 . 6.657 3.524 3.190 4.273 . 0 0 "[ . 1 .]" 2
252 1 29 VAL H 1 29 VAL MG1 2.864 . 3.864 3.253 2.153 3.809 . 0 0 "[ . 1 .]" 2
253 1 29 VAL H 1 29 VAL MG2 3.781 . 4.781 2.565 1.941 3.717 . 0 0 "[ . 1 .]" 2
254 1 29 VAL H 1 30 SER H 3.520 . 4.020 2.680 1.923 2.945 . 0 0 "[ . 1 .]" 2
255 1 28 THR H 1 29 VAL H 3.288 . 3.788 2.808 2.563 3.054 . 0 0 "[ . 1 .]" 2
256 1 30 SER HA 1 30 SER QB 2.612 . 3.112 2.370 2.180 2.446 . 0 0 "[ . 1 .]" 2
257 1 27 SER HA 1 30 SER H 3.725 . 4.225 3.612 3.297 4.137 . 0 0 "[ . 1 .]" 2
258 1 30 SER H 1 30 SER HA 2.860 . 3.360 2.888 2.849 2.933 . 0 0 "[ . 1 .]" 2
259 1 30 SER H 1 30 SER QB 2.735 . 2.992 2.279 2.230 2.410 . 0 0 "[ . 1 .]" 2
260 1 29 VAL HA 1 30 SER H 3.534 . 4.034 3.559 3.500 3.606 . 0 0 "[ . 1 .]" 2
261 1 29 VAL HB 1 30 SER H 2.552 . 3.052 3.118 2.527 3.898 0.846 8 5 "[ * +-1 * *.]" 2
262 1 28 THR H 1 30 SER H 4.484 . 4.984 4.186 3.909 4.600 . 0 0 "[ . 1 .]" 2
263 1 31 CYS QB 1 37 CYS HB2 3.772 . 4.272 3.240 2.329 4.222 . 0 0 "[ . 1 .]" 2
264 1 30 SER QB 1 31 CYS H 3.098 . 3.102 2.319 2.127 3.208 0.106 9 0 "[ . 1 .]" 2
265 1 31 CYS H 1 31 CYS QB 3.652 . 3.860 2.528 2.145 2.795 . 0 0 "[ . 1 .]" 2
266 1 30 SER H 1 31 CYS H 2.725 . 3.360 2.684 2.417 2.883 . 0 0 "[ . 1 .]" 2
267 1 32 LYS HA 1 32 LYS QD 2.567 . 3.067 3.300 2.152 4.571 1.504 2 7 "[*+ . ** ** - .]" 2
268 1 32 LYS HA 1 32 LYS QG 2.905 . 3.405 2.603 2.132 3.384 . 0 0 "[ . 1 .]" 2
269 1 32 LYS QB 1 35 LYS QD 3.054 . 4.054 3.575 2.489 4.456 0.402 7 0 "[ . 1 .]" 2
270 1 28 THR MG 1 32 LYS HE3 5.096 . 6.096 4.083 2.353 5.193 . 0 0 "[ . 1 .]" 2
271 1 28 THR MG 1 32 LYS HE2 4.628 . 5.628 3.919 2.360 4.933 . 0 0 "[ . 1 .]" 2
272 1 32 LYS H 1 32 LYS HA 2.770 . 3.270 2.906 2.847 2.967 . 0 0 "[ . 1 .]" 2
273 1 30 SER HA 1 32 LYS H 3.086 . 3.586 3.617 3.602 3.648 0.062 7 0 "[ . 1 .]" 2
274 1 29 VAL HA 1 32 LYS H 3.689 . 4.189 3.905 3.470 4.234 0.045 6 0 "[ . 1 .]" 2
275 1 32 LYS H 1 32 LYS QB 3.041 . 4.041 2.264 2.058 2.560 . 0 0 "[ . 1 .]" 2
276 1 32 LYS H 1 32 LYS QG 3.265 . 3.765 3.406 2.131 3.933 0.168 9 0 "[ . 1 .]" 2
277 1 31 CYS H 1 32 LYS H 2.890 . 3.390 2.941 2.706 3.314 . 0 0 "[ . 1 .]" 2
278 1 32 LYS H 1 33 LEU H 2.990 . 3.490 2.862 2.274 3.550 0.060 7 0 "[ . 1 .]" 2
279 1 32 LYS HA 1 33 LEU H 3.818 . 4.318 3.133 2.386 3.583 . 0 0 "[ . 1 .]" 2
280 1 33 LEU H 1 33 LEU HA 2.720 . 3.220 2.804 2.492 2.987 . 0 0 "[ . 1 .]" 2
281 1 32 LYS QB 1 33 LEU H 3.455 . 4.455 3.232 1.876 4.084 . 0 0 "[ . 1 .]" 2
282 1 32 LYS QG 1 33 LEU H 3.142 . 3.642 3.737 2.537 4.435 0.793 5 2 "[ + -1 .]" 2
283 1 33 LEU H 1 33 LEU QD 4.265 . 5.265 3.315 2.164 3.779 . 0 0 "[ . 1 .]" 2
284 1 33 LEU H 1 34 ALA H 3.150 . 3.650 2.969 2.339 3.701 0.051 6 0 "[ . 1 .]" 2
285 1 34 ALA H 1 34 ALA HA 2.586 . 3.086 2.850 2.248 2.992 . 0 0 "[ . 1 .]" 2
286 1 33 LEU HA 1 34 ALA H 3.212 . 3.712 3.407 2.309 3.628 . 0 0 "[ . 1 .]" 2
287 1 33 LEU HB3 1 34 ALA H 3.932 . 4.432 2.968 1.985 4.527 0.095 2 0 "[ . 1 .]" 2
288 1 34 ALA H 1 34 ALA MB 2.809 . 3.809 2.544 2.227 2.972 . 0 0 "[ . 1 .]" 2
289 1 28 THR MG 1 35 LYS QD 4.132 . 5.132 3.889 2.818 4.742 . 0 0 "[ . 1 .]" 2
290 1 34 ALA HA 1 35 LYS H 2.788 . 3.288 2.909 2.333 3.370 0.082 4 0 "[ . 1 .]" 2
291 1 35 LYS H 1 35 LYS HA 2.389 . 2.889 2.413 2.215 2.943 0.054 15 0 "[ . 1 .]" 2
292 1 35 LYS H 1 35 LYS QB 2.984 . 3.435 2.838 2.104 3.322 . 0 0 "[ . 1 .]" 2
293 1 34 ALA MB 1 35 LYS H 3.354 . 4.354 3.495 2.779 3.759 . 0 0 "[ . 1 .]" 2
294 1 35 LYS H 1 35 LYS QG 3.162 . 4.162 3.464 1.880 4.381 0.219 4 0 "[ . 1 .]" 2
295 1 33 LEU H 1 35 LYS H 4.492 . 4.992 3.835 2.911 5.017 0.025 10 0 "[ . 1 .]" 2
296 1 36 THR HA 1 36 THR MG 2.788 . 3.788 2.584 2.246 3.247 . 0 0 "[ . 1 .]" 2
297 1 31 CYS HA 1 36 THR H 5.230 . 5.730 4.924 3.893 5.757 0.027 7 0 "[ . 1 .]" 2
298 1 35 LYS HA 1 36 THR H 3.457 . 3.957 2.803 2.315 3.578 . 0 0 "[ . 1 .]" 2
299 1 35 LYS QB 1 36 THR H 4.084 . 4.584 3.669 1.984 4.059 . 0 0 "[ . 1 .]" 2
300 1 36 THR H 1 36 THR MG 3.383 . 4.383 2.918 1.952 3.965 . 0 0 "[ . 1 .]" 2
301 1 35 LYS H 1 36 THR H 2.615 . 3.115 2.861 1.987 3.150 0.035 10 0 "[ . 1 .]" 2
302 1 36 THR H 1 37 CYS H 2.275 . 2.775 2.422 1.910 2.776 0.001 10 0 "[ . 1 .]" 2
303 1 37 CYS HA 1 37 CYS HB3 2.428 . 2.928 2.615 2.393 3.007 0.079 10 0 "[ . 1 .]" 2
304 1 37 CYS HA 1 37 CYS HB2 2.376 . 2.876 2.832 2.258 3.036 0.160 1 0 "[ . 1 .]" 2
305 1 37 CYS H 1 37 CYS HA 2.720 . 3.220 2.811 2.216 2.985 . 0 0 "[ . 1 .]" 2
306 1 32 LYS HA 1 37 CYS H 3.330 . 3.830 3.848 3.837 3.872 0.042 10 0 "[ . 1 .]" 2
307 1 35 LYS HA 1 37 CYS H 2.910 . 3.410 3.008 2.427 3.504 0.094 7 0 "[ . 1 .]" 2
308 1 37 CYS H 1 37 CYS HB3 3.876 . 4.376 3.644 2.869 4.190 . 0 0 "[ . 1 .]" 2
309 1 31 CYS QB 1 37 CYS H 4.174 . 4.674 3.388 2.056 4.524 . 0 0 "[ . 1 .]" 2
310 1 37 CYS H 1 37 CYS HB2 3.256 . 3.756 2.947 2.260 4.081 0.325 11 0 "[ . 1 .]" 2
311 1 35 LYS QB 1 37 CYS H 4.037 . 4.537 3.909 1.692 4.737 0.200 8 0 "[ . 1 .]" 2
312 1 36 THR MG 1 37 CYS H 4.381 . 5.381 3.811 2.672 4.373 . 0 0 "[ . 1 .]" 2
313 1 4 ASP H 1 5 THR H 2.860 . 3.360 1.991 1.914 2.166 . 0 0 "[ . 1 .]" 2
314 1 6 LEU H 1 7 LYS H 3.490 . 3.990 2.632 2.539 2.750 . 0 0 "[ . 1 .]" 2
315 1 6 LEU HA 1 7 LYS H 3.650 2.500 4.100 3.568 3.543 3.607 . 0 0 "[ . 1 .]" 2
316 1 7 LYS HA 1 8 GLN H 3.650 2.500 4.100 3.591 3.571 3.612 . 0 0 "[ . 1 .]" 2
317 1 9 PHE HA 1 10 ALA H 3.650 2.500 4.100 3.585 3.547 3.606 . 0 0 "[ . 1 .]" 2
318 1 10 ALA HA 1 11 LYS H 3.130 . 3.630 3.585 3.556 3.605 . 0 0 "[ . 1 .]" 2
319 1 11 LYS HA 1 12 GLY H 3.180 . 3.680 3.107 2.616 3.589 . 0 0 "[ . 1 .]" 2
320 1 12 GLY HA2 1 13 VAL H 3.650 2.500 4.100 3.553 3.522 3.622 . 0 0 "[ . 1 .]" 2
321 1 12 GLY HA3 1 13 VAL H 3.650 2.500 4.100 2.869 2.466 3.079 0.034 3 0 "[ . 1 .]" 2
322 1 17 LEU H 1 17 LEU HA 2.900 . 3.400 2.946 2.914 2.974 . 0 0 "[ . 1 .]" 2
323 1 17 LEU HA 1 18 VAL H 3.420 . 3.920 3.597 3.573 3.628 . 0 0 "[ . 1 .]" 2
324 1 19 LYS H 1 19 LYS HA 2.800 . 3.300 2.903 2.888 2.929 . 0 0 "[ . 1 .]" 2
325 1 19 LYS HA 1 20 GLY H 3.110 . 3.610 3.519 3.285 3.552 . 0 0 "[ . 1 .]" 2
326 1 19 LYS H 1 20 GLY H 3.880 . 4.380 2.416 2.371 2.517 . 0 0 "[ . 1 .]" 2
327 1 22 ALA H 1 23 GLN H 2.656 2.500 3.500 2.859 2.490 3.184 0.010 2 0 "[ . 1 .]" 2
328 1 23 GLN H 1 24 GLY H 2.917 2.500 3.500 2.614 2.498 2.797 0.002 3 0 "[ . 1 .]" 2
329 1 23 GLN HA 1 24 GLY H 3.650 3.000 4.100 3.602 3.561 3.631 . 0 0 "[ . 1 .]" 2
330 1 24 GLY H 1 25 VAL H 3.760 . 4.160 3.137 2.203 4.194 0.034 1 0 "[ . 1 .]" 2
331 1 26 LEU H 1 26 LEU HA 2.800 . 3.300 2.811 2.764 2.858 . 0 0 "[ . 1 .]" 2
332 1 31 CYS HA 1 32 LYS H 3.650 3.000 4.100 3.245 2.955 3.497 0.045 15 0 "[ . 1 .]" 2
333 1 36 THR HA 1 37 CYS H 4.730 . 5.230 3.343 3.037 3.583 . 0 0 "[ . 1 .]" 2
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