NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
396890 |
1soh   |
6143 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1soh
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 416
_Distance_constraint_stats_list.Viol_count 1955
_Distance_constraint_stats_list.Viol_total 2461.421
_Distance_constraint_stats_list.Viol_max 2.625
_Distance_constraint_stats_list.Viol_rms 0.1084
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0183
_Distance_constraint_stats_list.Viol_average_violations_only 0.0699
_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 13 THR 61.733 2.625 7 16 "[*****-+*** ** ****]"
1 14 PHE 10.758 1.135 13 14 "[*****-**** + ** *]"
1 15 LEU 15.048 2.089 13 9 "[ * ** ***1 *+ . - ]"
1 16 THR 17.829 2.625 7 9 "[ * ** +**1 -* . * ]"
1 17 GLN 2.806 0.141 13 0 "[ . 1 . ]"
1 18 VAL 1.921 0.095 16 0 "[ . 1 . ]"
1 19 LYS 1.383 0.091 4 0 "[ . 1 . ]"
1 20 GLU 3.641 0.141 13 0 "[ . 1 . ]"
1 21 SER 3.795 0.096 17 0 "[ . 1 . ]"
1 22 LEU 3.640 0.095 16 0 "[ . 1 . ]"
1 23 SER 2.138 0.086 3 0 "[ . 1 . ]"
1 24 SER 3.608 0.112 17 0 "[ . 1 . ]"
1 25 TYR 2.461 0.088 1 0 "[ . 1 . ]"
1 26 TRP 2.317 0.112 17 0 "[ . 1 . ]"
1 27 GLU 3.499 0.089 17 0 "[ . 1 . ]"
1 28 SER 7.415 0.132 14 0 "[ . 1 . ]"
1 29 ALA 3.208 0.087 14 0 "[ . 1 . ]"
1 30 LYS 0.916 0.057 3 0 "[ . 1 . ]"
1 31 THR 1.372 0.132 14 0 "[ . 1 . ]"
1 32 ALA 1.132 0.087 14 0 "[ . 1 . ]"
1 33 ALA 0.723 0.040 18 0 "[ . 1 . ]"
1 34 GLN 0.882 0.053 12 0 "[ . 1 . ]"
1 35 ASN 2.825 0.073 14 0 "[ . 1 . ]"
1 36 LEU 1.720 0.073 14 0 "[ . 1 . ]"
1 37 TYR 1.664 0.093 3 0 "[ . 1 . ]"
1 38 GLU 1.118 0.093 3 0 "[ . 1 . ]"
1 39 LYS 0.359 0.074 16 0 "[ . 1 . ]"
1 40 THR 1.348 0.108 8 0 "[ . 1 . ]"
1 41 TYR 3.247 0.129 6 0 "[ . 1 . ]"
1 42 LEU 1.535 0.069 8 0 "[ . 1 . ]"
1 44 ALA 2.188 0.190 13 0 "[ . 1 . ]"
1 45 VAL 3.019 0.318 13 0 "[ . 1 . ]"
1 46 ASP 0.499 0.190 13 0 "[ . 1 . ]"
1 47 GLU 1.974 0.129 2 0 "[ . 1 . ]"
1 48 LYS 1.600 0.318 13 0 "[ . 1 . ]"
1 49 LEU 2.815 0.141 2 0 "[ . 1 . ]"
1 50 ARG 0.339 0.077 11 0 "[ . 1 . ]"
1 51 ASP 2.118 0.123 7 0 "[ . 1 . ]"
1 52 LEU 1.334 0.123 7 0 "[ . 1 . ]"
1 53 TYR 3.337 0.168 12 0 "[ . 1 . ]"
1 54 SER 3.621 0.180 14 0 "[ . 1 . ]"
1 55 LYS 1.417 0.137 8 0 "[ . 1 . ]"
1 56 SER 2.856 0.180 14 0 "[ . 1 . ]"
1 57 THR 4.408 0.137 11 0 "[ . 1 . ]"
1 58 ALA 1.582 0.137 11 0 "[ . 1 . ]"
1 59 ALA 0.839 0.083 8 0 "[ . 1 . ]"
1 60 MET 1.366 0.097 13 0 "[ . 1 . ]"
1 61 SER 0.880 0.097 8 0 "[ . 1 . ]"
1 62 THR 6.438 0.338 8 0 "[ . 1 . ]"
1 63 TYR 6.044 0.177 1 0 "[ . 1 . ]"
1 64 THR 1.842 0.104 14 0 "[ . 1 . ]"
1 65 GLY 1.851 0.178 8 0 "[ . 1 . ]"
1 66 ILE 3.462 0.096 8 0 "[ . 1 . ]"
1 67 PHE 0.480 0.039 10 0 "[ . 1 . ]"
1 68 THR 0.653 0.032 14 0 "[ . 1 . ]"
1 69 ASP 1.063 0.053 9 0 "[ . 1 . ]"
1 70 GLN 0.827 0.054 14 0 "[ . 1 . ]"
1 71 VAL 2.171 0.073 9 0 "[ . 1 . ]"
1 72 LEU 0.421 0.053 9 0 "[ . 1 . ]"
1 73 SER 0.715 0.027 9 0 "[ . 1 . ]"
1 74 VAL 2.197 0.126 12 0 "[ . 1 . ]"
1 75 LEU 0.051 0.024 15 0 "[ . 1 . ]"
1 76 LYS 3.260 0.282 12 0 "[ . 1 . ]"
1 77 GLY 0.819 0.126 12 0 "[ . 1 . ]"
1 78 GLU 4.920 0.282 12 0 "[ . 1 . ]"
1 79 GLU 0.665 0.057 4 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 13 THR H 1 13 THR HB 0.000 . 2.430 3.487 2.490 4.162 1.732 9 15 "[** *****+* ** *-**]" 1
2 1 13 THR H 1 13 THR MG 0.000 . 3.920 3.348 1.960 4.112 0.192 6 0 "[ . 1 . ]" 1
3 1 13 THR H 1 14 PHE H 0.000 . 3.300 3.751 2.619 4.435 1.135 13 14 "[*****-**** + ** *]" 1
4 1 13 THR H 1 15 LEU H 0.000 . 4.070 4.606 2.527 6.159 2.089 13 9 "[ * ** ***1 *+ . - ]" 1
5 1 13 THR H 1 16 THR H 0.000 . 4.070 4.478 2.456 6.695 2.625 7 9 "[ * ** +**1 -* . * ]" 1
6 1 13 THR HA 1 14 PHE H 0.000 . 3.490 3.121 2.183 3.530 0.040 2 0 "[ . 1 . ]" 1
7 1 13 THR HA 1 16 THR H 0.000 . 4.070 4.096 4.084 4.112 0.042 5 0 "[ . 1 . ]" 1
8 1 13 THR HB 1 14 PHE H 0.000 . 3.020 2.294 1.887 3.047 0.027 5 0 "[ . 1 . ]" 1
9 1 13 THR HB 1 15 LEU H 0.000 . 3.610 3.572 3.212 3.658 0.048 7 0 "[ . 1 . ]" 1
10 1 13 THR MG 1 14 PHE H 0.000 . 6.530 3.033 2.166 3.983 . 0 0 "[ . 1 . ]" 1
11 1 13 THR MG 1 15 LEU H 0.000 . 6.030 4.442 4.216 4.830 . 0 0 "[ . 1 . ]" 1
12 1 13 THR MG 1 16 THR H 0.000 . 5.780 4.428 3.350 5.293 . 0 0 "[ . 1 . ]" 1
13 1 14 PHE H 1 15 LEU H 0.000 . 3.210 2.444 1.983 3.267 0.057 17 0 "[ . 1 . ]" 1
14 1 14 PHE HA 1 15 LEU H 0.000 . 3.550 3.464 3.094 3.542 . 0 0 "[ . 1 . ]" 1
15 1 14 PHE HA 1 17 GLN H 0.000 . 3.670 3.679 3.640 3.694 0.024 7 0 "[ . 1 . ]" 1
16 1 14 PHE QB 1 15 LEU H 0.000 . 4.330 2.947 2.606 3.632 . 0 0 "[ . 1 . ]" 1
17 1 15 LEU H 1 15 LEU HG 0.000 . 2.590 2.193 1.996 2.593 0.003 18 0 "[ . 1 . ]" 1
18 1 15 LEU H 1 16 THR H 0.000 . 2.990 2.306 1.992 2.434 . 0 0 "[ . 1 . ]" 1
19 1 15 LEU HA 1 18 VAL H 0.000 . 3.670 3.646 3.418 3.686 0.016 7 0 "[ . 1 . ]" 1
20 1 15 LEU QB 1 16 THR H 0.000 . 4.860 3.541 3.424 3.583 . 0 0 "[ . 1 . ]" 1
21 1 15 LEU QB 1 18 VAL H 0.000 . 5.660 5.107 4.879 5.184 . 0 0 "[ . 1 . ]" 1
22 1 15 LEU QD 1 16 THR H 0.000 . 7.630 2.852 2.339 3.194 . 0 0 "[ . 1 . ]" 1
23 1 15 LEU HG 1 16 THR H 0.000 . 3.640 2.229 2.009 2.352 . 0 0 "[ . 1 . ]" 1
24 1 16 THR H 1 16 THR HB 0.000 . 2.710 2.649 2.501 2.715 0.005 7 0 "[ . 1 . ]" 1
25 1 16 THR H 1 17 GLN H 0.000 . 3.360 2.510 2.421 2.690 . 0 0 "[ . 1 . ]" 1
26 1 16 THR H 1 18 VAL H 0.000 . 4.690 4.429 4.303 4.575 . 0 0 "[ . 1 . ]" 1
27 1 16 THR HA 1 17 GLN H 0.000 . 3.640 3.493 3.462 3.525 . 0 0 "[ . 1 . ]" 1
28 1 16 THR HA 1 19 LYS H 0.000 . 3.980 3.296 3.214 3.375 . 0 0 "[ . 1 . ]" 1
29 1 16 THR HA 1 20 GLU H 0.000 . 4.600 4.654 4.649 4.660 0.060 15 0 "[ . 1 . ]" 1
30 1 16 THR HB 1 17 GLN H 0.000 . 3.020 2.877 2.723 3.021 0.001 16 0 "[ . 1 . ]" 1
31 1 16 THR HB 1 19 LYS H 0.000 . 5.380 5.378 5.356 5.389 0.009 18 0 "[ . 1 . ]" 1
32 1 16 THR MG 1 17 GLN H 0.000 . 5.720 3.907 3.698 4.036 . 0 0 "[ . 1 . ]" 1
33 1 17 GLN H 1 17 GLN HG2 0.000 . 3.140 3.154 3.148 3.160 0.020 1 0 "[ . 1 . ]" 1
34 1 17 GLN H 1 17 GLN HG3 0.000 . 4.110 3.979 3.956 3.990 . 0 0 "[ . 1 . ]" 1
35 1 17 GLN H 1 18 VAL H 0.000 . 2.800 2.754 2.703 2.782 . 0 0 "[ . 1 . ]" 1
36 1 17 GLN H 1 19 LYS H 0.000 . 4.380 3.856 3.812 3.949 . 0 0 "[ . 1 . ]" 1
37 1 17 GLN HA 1 18 VAL H 0.000 . 3.640 3.567 3.564 3.571 . 0 0 "[ . 1 . ]" 1
38 1 17 GLN HG2 1 18 VAL H 0.000 . 3.640 2.098 2.056 2.165 . 0 0 "[ . 1 . ]" 1
39 1 17 GLN HG3 1 18 VAL H 0.000 . 5.500 2.512 2.492 2.542 . 0 0 "[ . 1 . ]" 1
40 1 17 GLN HG3 1 20 GLU H 0.000 . 4.640 4.770 4.760 4.781 0.141 13 0 "[ . 1 . ]" 1
41 1 17 GLN HG3 1 21 SER H 0.000 . 5.500 5.136 4.970 5.503 0.003 3 0 "[ . 1 . ]" 1
42 1 18 VAL H 1 18 VAL HB 0.000 . 2.920 2.938 2.932 2.950 0.030 16 0 "[ . 1 . ]" 1
43 1 18 VAL H 1 18 VAL MG1 0.000 . 3.990 3.713 3.704 3.718 . 0 0 "[ . 1 . ]" 1
44 1 18 VAL HA 1 19 LYS H 0.000 . 3.580 3.504 3.500 3.515 . 0 0 "[ . 1 . ]" 1
45 1 18 VAL HA 1 20 GLU H 0.000 . 4.660 3.666 3.644 3.710 . 0 0 "[ . 1 . ]" 1
46 1 18 VAL HA 1 21 SER H 0.000 . 3.700 3.054 2.933 3.362 . 0 0 "[ . 1 . ]" 1
47 1 18 VAL HA 1 22 LEU H 0.000 . 3.980 3.604 3.558 3.646 . 0 0 "[ . 1 . ]" 1
48 1 18 VAL HB 1 19 LYS H 0.000 . 3.050 2.785 2.744 2.807 . 0 0 "[ . 1 . ]" 1
49 1 18 VAL HB 1 22 LEU H 0.000 . 4.280 4.363 4.356 4.375 0.095 16 0 "[ . 1 . ]" 1
50 1 18 VAL MG1 1 19 LYS H 0.000 . 5.410 3.982 3.961 3.992 . 0 0 "[ . 1 . ]" 1
51 1 18 VAL MG2 1 19 LYS H 0.000 . 4.510 3.425 3.391 3.442 . 0 0 "[ . 1 . ]" 1
52 1 18 VAL MG2 1 21 SER H 0.000 . 6.530 5.083 5.006 5.266 . 0 0 "[ . 1 . ]" 1
53 1 19 LYS H 1 19 LYS QB 0.000 . 3.710 2.152 2.046 2.492 . 0 0 "[ . 1 . ]" 1
54 1 19 LYS H 1 20 GLU H 0.000 . 3.210 2.650 2.631 2.662 . 0 0 "[ . 1 . ]" 1
55 1 19 LYS HA 1 20 GLU H 0.000 . 3.520 3.458 3.456 3.463 . 0 0 "[ . 1 . ]" 1
56 1 19 LYS HA 1 22 LEU H 0.000 . 3.510 3.585 3.571 3.601 0.091 4 0 "[ . 1 . ]" 1
57 1 19 LYS HA 1 23 SER H 0.000 . 4.070 3.720 3.579 4.006 . 0 0 "[ . 1 . ]" 1
58 1 19 LYS QB 1 20 GLU H 0.000 . 4.050 2.957 2.901 2.997 . 0 0 "[ . 1 . ]" 1
59 1 20 GLU H 1 20 GLU QB 0.000 . 3.620 2.357 2.096 2.546 . 0 0 "[ . 1 . ]" 1
60 1 20 GLU H 1 20 GLU QG 0.000 . 4.890 2.729 2.187 3.759 . 0 0 "[ . 1 . ]" 1
61 1 20 GLU H 1 21 SER H 0.000 . 2.900 2.369 2.331 2.463 . 0 0 "[ . 1 . ]" 1
62 1 20 GLU HA 1 21 SER H 0.000 . 3.670 3.424 3.258 3.455 . 0 0 "[ . 1 . ]" 1
63 1 20 GLU QB 1 21 SER H 0.000 . 3.770 3.012 2.889 3.396 . 0 0 "[ . 1 . ]" 1
64 1 20 GLU QB 1 23 SER H 0.000 . 5.910 5.189 5.084 5.468 . 0 0 "[ . 1 . ]" 1
65 1 20 GLU QB 1 24 SER H 0.000 . 5.200 5.218 5.201 5.234 0.034 3 0 "[ . 1 . ]" 1
66 1 20 GLU QG 1 21 SER H 0.000 . 6.380 4.291 3.972 4.879 . 0 0 "[ . 1 . ]" 1
67 1 21 SER H 1 21 SER HB2 0.000 . 3.180 2.223 2.154 2.466 . 0 0 "[ . 1 . ]" 1
68 1 21 SER H 1 21 SER HB3 0.000 . 3.170 3.230 3.223 3.237 0.067 3 0 "[ . 1 . ]" 1
69 1 21 SER H 1 22 LEU H 0.000 . 3.300 2.362 2.157 2.423 . 0 0 "[ . 1 . ]" 1
70 1 21 SER HA 1 24 SER H 0.000 . 3.330 2.985 2.869 3.051 . 0 0 "[ . 1 . ]" 1
71 1 21 SER HB2 1 22 LEU H 0.000 . 3.390 2.956 2.942 2.998 . 0 0 "[ . 1 . ]" 1
72 1 21 SER HB2 1 23 SER H 0.000 . 4.770 4.834 4.821 4.856 0.086 3 0 "[ . 1 . ]" 1
73 1 21 SER HB3 1 22 LEU H 0.000 . 3.270 2.628 2.551 2.708 . 0 0 "[ . 1 . ]" 1
74 1 21 SER HB3 1 24 SER H 0.000 . 4.690 4.777 4.761 4.786 0.096 17 0 "[ . 1 . ]" 1
75 1 22 LEU H 1 22 LEU HG 0.000 . 2.400 2.369 2.135 2.413 0.013 1 0 "[ . 1 . ]" 1
76 1 22 LEU H 1 23 SER H 0.000 . 2.990 2.631 2.613 2.652 . 0 0 "[ . 1 . ]" 1
77 1 22 LEU H 1 24 SER H 0.000 . 4.450 3.921 3.888 3.975 . 0 0 "[ . 1 . ]" 1
78 1 22 LEU HA 1 23 SER H 0.000 . 3.370 3.408 3.397 3.415 0.045 3 0 "[ . 1 . ]" 1
79 1 22 LEU QB 1 23 SER H 0.000 . 4.550 3.667 3.635 3.701 . 0 0 "[ . 1 . ]" 1
80 1 22 LEU QD 1 23 SER H 0.000 . 7.630 3.021 2.827 3.196 . 0 0 "[ . 1 . ]" 1
81 1 22 LEU QD 1 25 TYR H 0.000 . 7.630 5.228 4.942 5.651 . 0 0 "[ . 1 . ]" 1
82 1 22 LEU HG 1 23 SER H 0.000 . 3.300 2.488 2.422 2.637 . 0 0 "[ . 1 . ]" 1
83 1 23 SER H 1 23 SER QB 0.000 . 3.710 2.497 2.363 2.709 . 0 0 "[ . 1 . ]" 1
84 1 23 SER H 1 24 SER H 0.000 . 2.900 2.103 2.032 2.180 . 0 0 "[ . 1 . ]" 1
85 1 23 SER HA 1 24 SER H 0.000 . 3.980 3.385 3.243 3.462 . 0 0 "[ . 1 . ]" 1
86 1 23 SER HA 1 26 TRP H 0.000 . 3.640 3.012 2.825 3.503 . 0 0 "[ . 1 . ]" 1
87 1 23 SER HA 1 27 GLU H 0.000 . 4.110 4.127 4.113 4.143 0.033 16 0 "[ . 1 . ]" 1
88 1 23 SER QB 1 24 SER H 0.000 . 4.020 3.249 2.986 3.832 . 0 0 "[ . 1 . ]" 1
89 1 23 SER QB 1 27 GLU H 0.000 . 6.380 4.657 3.996 5.570 . 0 0 "[ . 1 . ]" 1
90 1 24 SER H 1 24 SER QB 0.000 . 3.680 2.202 2.055 2.527 . 0 0 "[ . 1 . ]" 1
91 1 24 SER HA 1 25 TYR H 0.000 . 3.730 3.369 3.275 3.430 . 0 0 "[ . 1 . ]" 1
92 1 24 SER HA 1 26 TRP H 0.000 . 3.860 3.955 3.944 3.972 0.112 17 0 "[ . 1 . ]" 1
93 1 24 SER HA 1 27 GLU H 0.000 . 3.860 3.618 3.433 3.868 0.008 14 0 "[ . 1 . ]" 1
94 1 24 SER QB 1 25 TYR H 0.000 . 4.330 3.307 3.071 3.776 . 0 0 "[ . 1 . ]" 1
95 1 25 TYR H 1 25 TYR QB 0.000 . 3.740 2.399 2.229 2.840 . 0 0 "[ . 1 . ]" 1
96 1 25 TYR H 1 26 TRP H 0.000 . 2.740 2.033 1.921 2.132 . 0 0 "[ . 1 . ]" 1
97 1 25 TYR H 1 27 GLU H 0.000 . 3.550 3.620 3.590 3.638 0.088 1 0 "[ . 1 . ]" 1
98 1 25 TYR HA 1 26 TRP H 0.000 . 3.950 3.350 3.299 3.377 . 0 0 "[ . 1 . ]" 1
99 1 25 TYR HA 1 28 SER H 0.000 . 3.240 3.307 3.287 3.320 0.080 17 0 "[ . 1 . ]" 1
100 1 25 TYR HA 1 29 ALA H 0.000 . 4.290 3.931 3.530 4.243 . 0 0 "[ . 1 . ]" 1
101 1 25 TYR QB 1 26 TRP H 0.000 . 4.450 3.274 3.122 3.802 . 0 0 "[ . 1 . ]" 1
102 1 26 TRP H 1 26 TRP HD1 0.000 . 5.500 4.795 4.705 4.862 . 0 0 "[ . 1 . ]" 1
103 1 26 TRP H 1 27 GLU H 0.000 . 3.020 2.122 2.087 2.148 . 0 0 "[ . 1 . ]" 1
104 1 26 TRP H 1 28 SER H 0.000 . 3.640 3.522 3.369 3.656 0.016 1 0 "[ . 1 . ]" 1
105 1 26 TRP HA 1 27 GLU H 0.000 . 3.860 3.459 3.440 3.488 . 0 0 "[ . 1 . ]" 1
106 1 26 TRP HA 1 29 ALA H 0.000 . 3.580 3.599 3.546 3.610 0.030 8 0 "[ . 1 . ]" 1
107 1 26 TRP HA 1 30 LYS H 0.000 . 4.820 4.824 4.680 4.846 0.026 3 0 "[ . 1 . ]" 1
108 1 26 TRP HD1 1 27 GLU H 0.000 . 4.350 4.036 3.803 4.233 . 0 0 "[ . 1 . ]" 1
109 1 26 TRP HE1 1 27 GLU HA 0.000 . 5.500 5.423 5.216 5.508 0.008 15 0 "[ . 1 . ]" 1
110 1 27 GLU H 1 27 GLU QB 0.000 . 3.740 2.305 2.132 2.716 . 0 0 "[ . 1 . ]" 1
111 1 27 GLU H 1 28 SER H 0.000 . 2.740 2.288 2.231 2.327 . 0 0 "[ . 1 . ]" 1
112 1 27 GLU HA 1 28 SER H 0.000 . 3.350 3.430 3.422 3.439 0.089 17 0 "[ . 1 . ]" 1
113 1 27 GLU HA 1 30 LYS H 0.000 . 3.640 3.666 3.650 3.697 0.057 3 0 "[ . 1 . ]" 1
114 1 27 GLU HA 1 31 THR H 0.000 . 5.220 4.587 4.457 4.970 . 0 0 "[ . 1 . ]" 1
115 1 27 GLU QB 1 28 SER H 0.000 . 3.990 3.118 2.952 3.656 . 0 0 "[ . 1 . ]" 1
116 1 28 SER H 1 28 SER HB2 0.000 . 2.680 2.371 2.355 2.394 . 0 0 "[ . 1 . ]" 1
117 1 28 SER H 1 28 SER HB3 0.000 . 2.710 2.767 2.757 2.788 0.078 14 0 "[ . 1 . ]" 1
118 1 28 SER H 1 29 ALA H 0.000 . 2.900 2.404 2.328 2.480 . 0 0 "[ . 1 . ]" 1
119 1 28 SER HA 1 29 ALA H 0.000 . 3.450 3.520 3.506 3.528 0.078 6 0 "[ . 1 . ]" 1
120 1 28 SER HA 1 30 LYS H 0.000 . 4.040 3.791 3.734 3.868 . 0 0 "[ . 1 . ]" 1
121 1 28 SER HA 1 31 THR H 0.000 . 2.780 2.855 2.833 2.912 0.132 14 0 "[ . 1 . ]" 1
122 1 28 SER HA 1 32 ALA H 0.000 . 5.500 4.076 3.771 4.948 . 0 0 "[ . 1 . ]" 1
123 1 28 SER HB2 1 29 ALA H 0.000 . 3.490 3.553 3.543 3.574 0.084 14 0 "[ . 1 . ]" 1
124 1 29 ALA H 1 29 ALA MB 0.000 . 3.610 2.161 2.078 2.238 . 0 0 "[ . 1 . ]" 1
125 1 29 ALA H 1 30 LYS H 0.000 . 2.930 2.721 2.681 2.751 . 0 0 "[ . 1 . ]" 1
126 1 29 ALA H 1 31 THR H 0.000 . 4.170 4.008 3.955 4.094 . 0 0 "[ . 1 . ]" 1
127 1 29 ALA HA 1 30 LYS H 0.000 . 3.640 3.474 3.465 3.491 . 0 0 "[ . 1 . ]" 1
128 1 29 ALA HA 1 32 ALA H 0.000 . 3.700 3.725 3.700 3.787 0.087 14 0 "[ . 1 . ]" 1
129 1 29 ALA MB 1 30 LYS H 0.000 . 4.050 2.829 2.765 2.894 . 0 0 "[ . 1 . ]" 1
130 1 29 ALA MB 1 31 THR H 0.000 . 6.120 4.500 4.460 4.571 . 0 0 "[ . 1 . ]" 1
131 1 29 ALA MB 1 32 ALA H 0.000 . 5.780 4.794 4.750 4.829 . 0 0 "[ . 1 . ]" 1
132 1 30 LYS H 1 30 LYS QB 0.000 . 3.710 2.281 2.093 2.531 . 0 0 "[ . 1 . ]" 1
133 1 30 LYS H 1 31 THR H 0.000 . 2.990 2.264 2.208 2.350 . 0 0 "[ . 1 . ]" 1
134 1 30 LYS HA 1 31 THR H 0.000 . 3.670 3.490 3.472 3.514 . 0 0 "[ . 1 . ]" 1
135 1 30 LYS HA 1 32 ALA H 0.000 . 4.600 4.069 3.992 4.229 . 0 0 "[ . 1 . ]" 1
136 1 30 LYS HA 1 33 ALA H 0.000 . 3.450 3.413 3.276 3.487 0.037 14 0 "[ . 1 . ]" 1
137 1 30 LYS HA 1 34 GLN H 0.000 . 4.290 4.141 2.888 4.306 0.016 4 0 "[ . 1 . ]" 1
138 1 30 LYS QB 1 31 THR H 0.000 . 4.610 2.875 2.751 2.957 . 0 0 "[ . 1 . ]" 1
139 1 31 THR H 1 31 THR MG 0.000 . 4.300 3.140 2.167 3.760 . 0 0 "[ . 1 . ]" 1
140 1 31 THR H 1 32 ALA H 0.000 . 2.830 2.505 2.395 2.798 . 0 0 "[ . 1 . ]" 1
141 1 31 THR H 1 33 ALA H 0.000 . 4.040 3.922 3.769 4.051 0.011 6 0 "[ . 1 . ]" 1
142 1 31 THR HA 1 32 ALA H 0.000 . 3.580 3.488 3.463 3.545 . 0 0 "[ . 1 . ]" 1
143 1 31 THR MG 1 32 ALA H 0.000 . 4.760 3.645 2.239 3.945 . 0 0 "[ . 1 . ]" 1
144 1 32 ALA H 1 33 ALA H 0.000 . 2.870 2.426 1.985 2.602 . 0 0 "[ . 1 . ]" 1
145 1 32 ALA HA 1 33 ALA H 0.000 . 3.180 3.105 2.851 3.199 0.019 18 0 "[ . 1 . ]" 1
146 1 32 ALA HA 1 34 GLN H 0.000 . 4.690 4.544 4.193 4.696 0.006 7 0 "[ . 1 . ]" 1
147 1 32 ALA HA 1 35 ASN H 0.000 . 3.550 3.570 3.511 3.604 0.054 14 0 "[ . 1 . ]" 1
148 1 32 ALA HA 1 36 LEU H 0.000 . 4.260 4.235 3.967 4.291 0.031 16 0 "[ . 1 . ]" 1
149 1 33 ALA H 1 33 ALA MB 0.000 . 3.430 2.242 2.131 2.503 . 0 0 "[ . 1 . ]" 1
150 1 33 ALA H 1 34 GLN H 0.000 . 2.800 2.305 1.924 2.536 . 0 0 "[ . 1 . ]" 1
151 1 33 ALA H 1 35 ASN H 0.000 . 4.970 3.386 3.131 3.526 . 0 0 "[ . 1 . ]" 1
152 1 33 ALA HA 1 36 LEU H 0.000 . 3.700 3.712 3.627 3.740 0.040 18 0 "[ . 1 . ]" 1
153 1 33 ALA HA 1 37 TYR H 0.000 . 3.830 3.819 3.687 3.852 0.022 12 0 "[ . 1 . ]" 1
154 1 33 ALA MB 1 34 GLN H 0.000 . 4.170 2.479 2.314 2.665 . 0 0 "[ . 1 . ]" 1
155 1 33 ALA MB 1 35 ASN H 0.000 . 5.070 4.156 4.078 4.287 . 0 0 "[ . 1 . ]" 1
156 1 33 ALA MB 1 36 LEU H 0.000 . 5.780 4.911 4.844 4.966 . 0 0 "[ . 1 . ]" 1
157 1 33 ALA MB 1 37 TYR H 0.000 . 6.530 4.494 4.392 4.612 . 0 0 "[ . 1 . ]" 1
158 1 34 GLN H 1 34 GLN QB 0.000 . 3.710 2.159 2.065 2.397 . 0 0 "[ . 1 . ]" 1
159 1 34 GLN HA 1 35 ASN H 0.000 . 3.390 3.428 3.393 3.443 0.053 12 0 "[ . 1 . ]" 1
160 1 34 GLN HA 1 37 TYR H 0.000 . 3.760 3.756 3.624 3.793 0.033 14 0 "[ . 1 . ]" 1
161 1 34 GLN QB 1 35 ASN H 0.000 . 4.110 3.032 2.947 3.180 . 0 0 "[ . 1 . ]" 1
162 1 34 GLN QB 1 37 TYR H 0.000 . 5.510 5.209 5.100 5.305 . 0 0 "[ . 1 . ]" 1
163 1 34 GLN QG 1 35 ASN H 0.000 . 6.380 4.458 4.275 4.775 . 0 0 "[ . 1 . ]" 1
164 1 34 GLN QG 1 38 GLU H 0.000 . 6.380 5.539 4.871 6.381 0.001 5 0 "[ . 1 . ]" 1
165 1 35 ASN H 1 35 ASN HB2 0.000 . 3.020 2.289 2.251 2.321 . 0 0 "[ . 1 . ]" 1
166 1 35 ASN H 1 35 ASN HB3 0.000 . 2.770 2.817 2.804 2.841 0.071 14 0 "[ . 1 . ]" 1
167 1 35 ASN HA 1 36 LEU H 0.000 . 3.800 3.561 3.545 3.564 . 0 0 "[ . 1 . ]" 1
168 1 35 ASN HA 1 38 GLU H 0.000 . 4.040 3.791 3.644 3.988 . 0 0 "[ . 1 . ]" 1
169 1 35 ASN HB2 1 36 LEU H 0.000 . 3.270 3.319 3.307 3.343 0.073 14 0 "[ . 1 . ]" 1
170 1 35 ASN HB3 1 36 LEU H 0.000 . 3.210 2.101 2.016 2.319 . 0 0 "[ . 1 . ]" 1
171 1 36 LEU H 1 36 LEU HG 0.000 . 2.650 2.160 1.884 2.488 . 0 0 "[ . 1 . ]" 1
172 1 36 LEU H 1 37 TYR H 0.000 . 2.990 2.662 2.539 2.731 . 0 0 "[ . 1 . ]" 1
173 1 36 LEU HA 1 39 LYS H 0.000 . 3.450 3.411 3.042 3.476 0.026 11 0 "[ . 1 . ]" 1
174 1 36 LEU QB 1 37 TYR H 0.000 . 4.550 3.172 2.491 3.560 . 0 0 "[ . 1 . ]" 1
175 1 36 LEU QB 1 38 GLU H 0.000 . 6.380 4.578 4.344 4.703 . 0 0 "[ . 1 . ]" 1
176 1 36 LEU QB 1 39 LYS H 0.000 . 5.480 4.692 4.389 4.930 . 0 0 "[ . 1 . ]" 1
177 1 36 LEU QD 1 37 TYR H 0.000 . 7.630 2.926 2.063 3.925 . 0 0 "[ . 1 . ]" 1
178 1 36 LEU QD 1 39 LYS H 0.000 . 7.630 4.713 4.451 4.960 . 0 0 "[ . 1 . ]" 1
179 1 36 LEU QD 1 40 THR H 0.000 . 7.630 5.274 4.304 6.447 . 0 0 "[ . 1 . ]" 1
180 1 36 LEU HG 1 37 TYR H 0.000 . 3.700 2.669 1.984 3.740 0.040 3 0 "[ . 1 . ]" 1
181 1 37 TYR H 1 38 GLU H 0.000 . 2.960 2.632 2.563 2.702 . 0 0 "[ . 1 . ]" 1
182 1 37 TYR HA 1 38 GLU H 0.000 . 3.330 3.379 3.241 3.423 0.093 3 0 "[ . 1 . ]" 1
183 1 37 TYR HA 1 40 THR H 0.000 . 3.730 3.658 3.390 3.756 0.026 9 0 "[ . 1 . ]" 1
184 1 37 TYR HA 1 41 TYR H 0.000 . 3.610 3.193 2.363 3.671 0.061 2 0 "[ . 1 . ]" 1
185 1 37 TYR QB 1 38 GLU H 0.000 . 4.610 3.193 3.033 3.717 . 0 0 "[ . 1 . ]" 1
186 1 37 TYR QB 1 40 THR H 0.000 . 5.820 5.030 4.619 5.475 . 0 0 "[ . 1 . ]" 1
187 1 38 GLU H 1 39 LYS H 0.000 . 2.960 2.356 2.000 2.604 . 0 0 "[ . 1 . ]" 1
188 1 38 GLU H 1 40 THR H 0.000 . 4.010 3.933 3.500 4.046 0.036 2 0 "[ . 1 . ]" 1
189 1 38 GLU HA 1 39 LYS H 0.000 . 4.110 3.466 3.272 3.559 . 0 0 "[ . 1 . ]" 1
190 1 38 GLU QB 1 39 LYS H 0.000 . 4.490 2.909 2.399 3.431 . 0 0 "[ . 1 . ]" 1
191 1 38 GLU QB 1 40 THR H 0.000 . 6.380 4.636 4.404 5.098 . 0 0 "[ . 1 . ]" 1
192 1 39 LYS H 1 39 LYS QB 0.000 . 3.900 2.497 2.177 3.018 . 0 0 "[ . 1 . ]" 1
193 1 39 LYS H 1 40 THR H 0.000 . 2.870 2.506 2.079 2.832 . 0 0 "[ . 1 . ]" 1
194 1 39 LYS HA 1 40 THR H 0.000 . 3.110 3.028 2.913 3.184 0.074 16 0 "[ . 1 . ]" 1
195 1 39 LYS HA 1 41 TYR H 0.000 . 5.380 4.843 3.995 5.395 0.015 14 0 "[ . 1 . ]" 1
196 1 39 LYS QB 1 40 THR H 0.000 . 4.390 3.728 3.506 4.034 . 0 0 "[ . 1 . ]" 1
197 1 39 LYS QB 1 42 LEU H 0.000 . 6.380 5.779 3.030 6.419 0.039 6 0 "[ . 1 . ]" 1
198 1 40 THR H 1 40 THR MG 0.000 . 4.420 3.494 2.068 4.055 . 0 0 "[ . 1 . ]" 1
199 1 40 THR H 1 41 TYR H 0.000 . 3.080 2.279 1.768 2.977 0.032 16 0 "[ . 1 . ]" 1
200 1 40 THR H 1 42 LEU H 0.000 . 5.030 3.560 2.739 5.036 0.006 17 0 "[ . 1 . ]" 1
201 1 40 THR HA 1 41 TYR H 0.000 . 3.450 3.328 2.525 3.558 0.108 8 0 "[ . 1 . ]" 1
202 1 40 THR MG 1 41 TYR H 0.000 . 5.190 3.657 1.796 4.405 0.004 8 0 "[ . 1 . ]" 1
203 1 40 THR MG 1 42 LEU H 0.000 . 6.530 4.618 3.216 5.315 . 0 0 "[ . 1 . ]" 1
204 1 41 TYR H 1 41 TYR HB2 0.000 . 2.900 2.771 2.392 3.006 0.106 8 0 "[ . 1 . ]" 1
205 1 41 TYR H 1 41 TYR HB3 0.000 . 3.270 3.076 2.699 3.399 0.129 6 0 "[ . 1 . ]" 1
206 1 41 TYR H 1 42 LEU H 0.000 . 2.990 2.617 1.985 2.894 . 0 0 "[ . 1 . ]" 1
207 1 41 TYR HA 1 42 LEU H 0.000 . 2.870 2.898 2.872 2.939 0.069 8 0 "[ . 1 . ]" 1
208 1 41 TYR HB2 1 42 LEU H 0.000 . 4.510 4.474 4.327 4.574 0.064 15 0 "[ . 1 . ]" 1
209 1 41 TYR HB3 1 42 LEU H 0.000 . 4.070 4.100 4.074 4.116 0.046 9 0 "[ . 1 . ]" 1
210 1 42 LEU HA 1 44 ALA H 0.000 . 5.310 3.985 3.274 4.799 . 0 0 "[ . 1 . ]" 1
211 1 42 LEU HA 1 45 VAL H 0.000 . 5.160 4.579 3.118 5.221 0.061 10 0 "[ . 1 . ]" 1
212 1 44 ALA H 1 45 VAL H 0.000 . 3.110 2.105 1.855 2.692 . 0 0 "[ . 1 . ]" 1
213 1 44 ALA H 1 46 ASP H 0.000 . 4.170 4.151 3.830 4.360 0.190 13 0 "[ . 1 . ]" 1
214 1 44 ALA HA 1 45 VAL H 0.000 . 3.180 3.108 2.762 3.342 0.162 14 0 "[ . 1 . ]" 1
215 1 44 ALA HA 1 46 ASP H 0.000 . 5.190 3.495 3.094 3.799 . 0 0 "[ . 1 . ]" 1
216 1 44 ALA HA 1 47 GLU H 0.000 . 3.050 3.119 3.079 3.179 0.129 2 0 "[ . 1 . ]" 1
217 1 44 ALA MB 1 45 VAL H 0.000 . 4.790 3.478 3.125 3.687 . 0 0 "[ . 1 . ]" 1
218 1 44 ALA MB 1 47 GLU H 0.000 . 6.530 3.854 3.497 4.484 . 0 0 "[ . 1 . ]" 1
219 1 45 VAL H 1 45 VAL HB 0.000 . 2.830 2.742 2.557 2.916 0.086 4 0 "[ . 1 . ]" 1
220 1 45 VAL H 1 45 VAL MG1 0.000 . 4.450 2.582 1.904 3.771 . 0 0 "[ . 1 . ]" 1
221 1 45 VAL H 1 46 ASP H 0.000 . 2.900 2.520 2.319 2.968 0.068 13 0 "[ . 1 . ]" 1
222 1 45 VAL HA 1 48 LYS H 0.000 . 3.640 3.416 2.753 3.958 0.318 13 0 "[ . 1 . ]" 1
223 1 45 VAL HA 1 49 LEU H 0.000 . 4.040 2.097 1.815 4.109 0.069 13 0 "[ . 1 . ]" 1
224 1 45 VAL HB 1 49 LEU H 0.000 . 4.140 4.110 2.041 4.281 0.141 2 0 "[ . 1 . ]" 1
225 1 45 VAL MG2 1 46 ASP H 0.000 . 6.530 3.660 3.347 4.125 . 0 0 "[ . 1 . ]" 1
226 1 46 ASP H 1 46 ASP QB 0.000 . 3.490 2.316 2.142 3.076 . 0 0 "[ . 1 . ]" 1
227 1 46 ASP QB 1 47 GLU H 0.000 . 5.480 3.096 2.903 3.769 . 0 0 "[ . 1 . ]" 1
228 1 47 GLU H 1 47 GLU QB 0.000 . 3.770 2.562 2.182 3.172 . 0 0 "[ . 1 . ]" 1
229 1 47 GLU H 1 48 LYS H 0.000 . 2.900 2.335 2.030 2.581 . 0 0 "[ . 1 . ]" 1
230 1 47 GLU H 1 49 LEU H 0.000 . 3.800 3.838 3.799 3.860 0.060 10 0 "[ . 1 . ]" 1
231 1 47 GLU HA 1 48 LYS H 0.000 . 3.580 3.126 2.910 3.575 . 0 0 "[ . 1 . ]" 1
232 1 47 GLU QB 1 48 LYS H 0.000 . 3.930 3.508 2.308 3.988 0.058 11 0 "[ . 1 . ]" 1
233 1 47 GLU QG 1 48 LYS H 0.000 . 6.380 4.375 3.307 4.826 . 0 0 "[ . 1 . ]" 1
234 1 48 LYS H 1 48 LYS QB 0.000 . 3.830 2.856 2.285 3.477 . 0 0 "[ . 1 . ]" 1
235 1 48 LYS H 1 49 LEU H 0.000 . 2.800 2.312 2.002 2.775 . 0 0 "[ . 1 . ]" 1
236 1 48 LYS HA 1 49 LEU H 0.000 . 3.550 3.431 2.711 3.582 0.032 14 0 "[ . 1 . ]" 1
237 1 48 LYS HA 1 51 ASP H 0.000 . 3.360 3.345 3.032 3.471 0.111 15 0 "[ . 1 . ]" 1
238 1 48 LYS HA 1 52 LEU H 0.000 . 3.240 2.918 2.049 3.309 0.069 13 0 "[ . 1 . ]" 1
239 1 49 LEU H 1 50 ARG H 0.000 . 3.080 2.795 2.128 3.157 0.077 11 0 "[ . 1 . ]" 1
240 1 50 ARG H 1 50 ARG QB 0.000 . 3.800 2.926 2.223 3.491 . 0 0 "[ . 1 . ]" 1
241 1 50 ARG H 1 51 ASP H 0.000 . 3.700 2.128 1.745 2.773 0.055 1 0 "[ . 1 . ]" 1
242 1 51 ASP H 1 51 ASP QB 0.000 . 3.590 2.537 2.065 3.102 . 0 0 "[ . 1 . ]" 1
243 1 51 ASP H 1 52 LEU H 0.000 . 2.870 2.082 1.758 2.731 0.042 10 0 "[ . 1 . ]" 1
244 1 51 ASP H 1 53 TYR H 0.000 . 3.920 3.788 3.165 4.020 0.100 7 0 "[ . 1 . ]" 1
245 1 51 ASP HA 1 52 LEU H 0.000 . 3.520 3.370 2.864 3.543 0.023 4 0 "[ . 1 . ]" 1
246 1 51 ASP HA 1 54 SER H 0.000 . 3.700 3.728 3.686 3.742 0.042 3 0 "[ . 1 . ]" 1
247 1 51 ASP QB 1 52 LEU H 0.000 . 3.680 3.059 2.638 3.803 0.123 7 0 "[ . 1 . ]" 1
248 1 51 ASP QB 1 53 TYR H 0.000 . 6.070 4.431 4.097 4.666 . 0 0 "[ . 1 . ]" 1
249 1 52 LEU H 1 53 TYR H 0.000 . 2.900 2.644 2.558 2.710 . 0 0 "[ . 1 . ]" 1
250 1 52 LEU HA 1 53 TYR H 0.000 . 3.080 3.119 3.059 3.191 0.111 7 0 "[ . 1 . ]" 1
251 1 52 LEU QB 1 53 TYR H 0.000 . 4.550 3.589 3.474 3.664 . 0 0 "[ . 1 . ]" 1
252 1 53 TYR H 1 53 TYR HB2 0.000 . 2.840 2.426 2.196 2.708 . 0 0 "[ . 1 . ]" 1
253 1 53 TYR H 1 53 TYR HB3 0.000 . 3.150 3.191 3.065 3.245 0.095 4 0 "[ . 1 . ]" 1
254 1 53 TYR H 1 54 SER H 0.000 . 3.020 2.118 1.923 2.492 . 0 0 "[ . 1 . ]" 1
255 1 53 TYR HA 1 54 SER H 0.000 . 3.500 3.532 3.491 3.555 0.055 10 0 "[ . 1 . ]" 1
256 1 53 TYR HA 1 56 SER H 0.000 . 3.890 3.780 2.939 4.058 0.168 12 0 "[ . 1 . ]" 1
257 1 53 TYR HB2 1 54 SER H 0.000 . 3.240 3.181 2.857 3.295 0.055 8 0 "[ . 1 . ]" 1
258 1 53 TYR HB3 1 54 SER H 0.000 . 3.050 2.731 2.105 3.110 0.060 8 0 "[ . 1 . ]" 1
259 1 53 TYR HB3 1 57 THR H 0.000 . 4.720 4.118 3.370 4.807 0.087 11 0 "[ . 1 . ]" 1
260 1 54 SER H 1 55 LYS H 0.000 . 2.800 2.816 2.761 2.875 0.075 8 0 "[ . 1 . ]" 1
261 1 54 SER HA 1 55 LYS H 0.000 . 2.830 2.737 2.583 2.967 0.137 8 0 "[ . 1 . ]" 1
262 1 54 SER HA 1 56 SER H 0.000 . 4.100 4.189 4.150 4.280 0.180 14 0 "[ . 1 . ]" 1
263 1 55 LYS H 1 55 LYS QB 0.000 . 3.710 3.111 2.752 3.372 . 0 0 "[ . 1 . ]" 1
264 1 55 LYS HA 1 58 ALA H 0.000 . 3.550 2.940 2.596 3.558 0.008 11 0 "[ . 1 . ]" 1
265 1 55 LYS HA 1 59 ALA H 0.000 . 3.270 3.310 3.289 3.353 0.083 8 0 "[ . 1 . ]" 1
266 1 55 LYS QB 1 56 SER H 0.000 . 4.240 3.567 3.015 3.711 . 0 0 "[ . 1 . ]" 1
267 1 55 LYS QB 1 58 ALA H 0.000 . 5.880 4.517 4.026 4.950 . 0 0 "[ . 1 . ]" 1
268 1 56 SER H 1 57 THR H 0.000 . 2.800 2.767 2.357 2.850 0.050 12 0 "[ . 1 . ]" 1
269 1 56 SER HA 1 57 THR H 0.000 . 3.520 3.543 3.522 3.555 0.035 9 0 "[ . 1 . ]" 1
270 1 56 SER QB 1 57 THR H 0.000 . 4.390 2.479 2.050 3.009 . 0 0 "[ . 1 . ]" 1
271 1 57 THR H 1 57 THR HB 0.000 . 2.960 3.006 2.981 3.065 0.105 13 0 "[ . 1 . ]" 1
272 1 57 THR H 1 57 THR MG 0.000 . 4.110 3.616 2.236 4.011 . 0 0 "[ . 1 . ]" 1
273 1 57 THR H 1 58 ALA H 0.000 . 2.400 2.044 1.940 2.261 . 0 0 "[ . 1 . ]" 1
274 1 57 THR HA 1 58 ALA H 0.000 . 2.960 3.032 3.008 3.097 0.137 11 0 "[ . 1 . ]" 1
275 1 57 THR HA 1 60 MET H 0.000 . 3.000 3.008 2.847 3.070 0.070 11 0 "[ . 1 . ]" 1
276 1 57 THR HB 1 60 MET H 0.000 . 5.130 5.176 5.151 5.227 0.097 13 0 "[ . 1 . ]" 1
277 1 57 THR MG 1 58 ALA H 0.000 . 5.440 4.082 3.234 4.394 . 0 0 "[ . 1 . ]" 1
278 1 58 ALA H 1 58 ALA MB 0.000 . 3.550 2.177 2.069 2.257 . 0 0 "[ . 1 . ]" 1
279 1 58 ALA HA 1 61 SER H 0.000 . 3.490 3.484 3.376 3.533 0.043 11 0 "[ . 1 . ]" 1
280 1 59 ALA H 1 59 ALA MB 0.000 . 3.430 2.173 2.105 2.272 . 0 0 "[ . 1 . ]" 1
281 1 59 ALA H 1 60 MET H 0.000 . 2.680 2.473 2.402 2.555 . 0 0 "[ . 1 . ]" 1
282 1 59 ALA HA 1 62 THR H 0.000 . 4.110 4.098 3.996 4.128 0.018 4 0 "[ . 1 . ]" 1
283 1 59 ALA MB 1 60 MET H 0.000 . 4.050 2.969 2.871 3.134 . 0 0 "[ . 1 . ]" 1
284 1 59 ALA MB 1 61 SER H 0.000 . 6.530 4.530 4.385 4.631 . 0 0 "[ . 1 . ]" 1
285 1 59 ALA MB 1 62 THR H 0.000 . 5.720 5.088 4.890 5.357 . 0 0 "[ . 1 . ]" 1
286 1 60 MET H 1 60 MET QB 0.000 . 3.590 2.247 2.077 2.506 . 0 0 "[ . 1 . ]" 1
287 1 60 MET H 1 62 THR H 0.000 . 4.820 4.410 4.074 4.819 . 0 0 "[ . 1 . ]" 1
288 1 60 MET QB 1 61 SER H 0.000 . 4.360 2.955 2.806 3.126 . 0 0 "[ . 1 . ]" 1
289 1 60 MET QB 1 62 THR H 0.000 . 6.190 4.930 4.542 5.444 . 0 0 "[ . 1 . ]" 1
290 1 61 SER H 1 61 SER QB 0.000 . 3.770 2.630 2.199 2.898 . 0 0 "[ . 1 . ]" 1
291 1 61 SER H 1 62 THR H 0.000 . 2.800 2.793 2.673 2.829 0.029 13 0 "[ . 1 . ]" 1
292 1 61 SER HA 1 62 THR H 0.000 . 3.860 2.930 2.497 3.559 . 0 0 "[ . 1 . ]" 1
293 1 61 SER HA 1 63 TYR H 0.000 . 3.500 3.424 3.147 3.597 0.097 8 0 "[ . 1 . ]" 1
294 1 61 SER QB 1 62 THR H 0.000 . 4.300 3.649 2.273 3.993 . 0 0 "[ . 1 . ]" 1
295 1 61 SER QB 1 64 THR H 0.000 . 5.070 4.876 4.111 5.103 0.033 11 0 "[ . 1 . ]" 1
296 1 62 THR H 1 62 THR HB 0.000 . 3.150 3.237 3.159 3.488 0.338 8 0 "[ . 1 . ]" 1
297 1 62 THR H 1 62 THR MG 0.000 . 4.670 3.684 3.496 3.999 . 0 0 "[ . 1 . ]" 1
298 1 62 THR H 1 63 TYR H 0.000 . 2.710 2.236 2.064 2.737 0.027 2 0 "[ . 1 . ]" 1
299 1 62 THR H 1 64 THR H 0.000 . 4.170 4.221 4.190 4.274 0.104 14 0 "[ . 1 . ]" 1
300 1 62 THR HA 1 63 TYR H 0.000 . 3.330 3.363 3.211 3.415 0.085 13 0 "[ . 1 . ]" 1
301 1 62 THR HB 1 63 TYR H 0.000 . 3.420 3.474 3.432 3.597 0.177 1 0 "[ . 1 . ]" 1
302 1 62 THR HB 1 65 GLY H 0.000 . 4.350 4.441 4.412 4.528 0.178 8 0 "[ . 1 . ]" 1
303 1 62 THR MG 1 63 TYR H 0.000 . 6.190 4.351 4.145 4.398 . 0 0 "[ . 1 . ]" 1
304 1 63 TYR H 1 63 TYR HB2 0.000 . 2.680 2.214 2.188 2.277 . 0 0 "[ . 1 . ]" 1
305 1 63 TYR H 1 63 TYR HB3 0.000 . 3.430 3.502 3.486 3.536 0.106 8 0 "[ . 1 . ]" 1
306 1 63 TYR HA 1 64 THR H 0.000 . 3.450 3.471 3.459 3.480 0.030 2 0 "[ . 1 . ]" 1
307 1 63 TYR HA 1 65 GLY H 0.000 . 5.380 3.545 3.517 3.572 . 0 0 "[ . 1 . ]" 1
308 1 63 TYR HA 1 66 ILE H 0.000 . 3.830 2.756 2.589 3.101 . 0 0 "[ . 1 . ]" 1
309 1 63 TYR HA 1 67 PHE H 0.000 . 4.630 3.696 3.393 4.187 . 0 0 "[ . 1 . ]" 1
310 1 63 TYR HB2 1 64 THR H 0.000 . 3.450 3.132 3.044 3.181 . 0 0 "[ . 1 . ]" 1
311 1 63 TYR HB2 1 67 PHE H 0.000 . 5.380 5.399 5.373 5.419 0.039 10 0 "[ . 1 . ]" 1
312 1 63 TYR HB3 1 64 THR H 0.000 . 3.490 3.507 3.496 3.522 0.032 14 0 "[ . 1 . ]" 1
313 1 63 TYR HB3 1 66 ILE H 0.000 . 4.230 4.313 4.293 4.326 0.096 8 0 "[ . 1 . ]" 1
314 1 64 THR H 1 64 THR HB 0.000 . 2.960 2.767 2.603 2.960 . 0 0 "[ . 1 . ]" 1
315 1 64 THR H 1 64 THR MG 0.000 . 4.170 3.707 3.622 3.753 . 0 0 "[ . 1 . ]" 1
316 1 64 THR H 1 65 GLY H 0.000 . 2.900 2.761 2.736 2.785 . 0 0 "[ . 1 . ]" 1
317 1 64 THR H 1 66 ILE H 0.000 . 4.170 3.993 3.870 4.183 0.013 14 0 "[ . 1 . ]" 1
318 1 64 THR HA 1 65 GLY H 0.000 . 4.070 3.480 3.472 3.491 . 0 0 "[ . 1 . ]" 1
319 1 64 THR HA 1 67 PHE H 0.000 . 4.230 3.852 3.112 4.250 0.020 6 0 "[ . 1 . ]" 1
320 1 64 THR HB 1 65 GLY H 0.000 . 3.240 2.955 2.913 3.003 . 0 0 "[ . 1 . ]" 1
321 1 64 THR HB 1 66 ILE H 0.000 . 5.130 4.957 4.878 5.042 . 0 0 "[ . 1 . ]" 1
322 1 64 THR MG 1 65 GLY H 0.000 . 5.130 3.968 3.797 4.133 . 0 0 "[ . 1 . ]" 1
323 1 64 THR MG 1 67 PHE H 0.000 . 6.530 5.187 4.524 5.551 . 0 0 "[ . 1 . ]" 1
324 1 65 GLY H 1 66 ILE H 0.000 . 2.960 2.235 2.102 2.515 . 0 0 "[ . 1 . ]" 1
325 1 65 GLY QA 1 66 ILE H 0.000 . 4.180 2.911 2.839 2.940 . 0 0 "[ . 1 . ]" 1
326 1 65 GLY QA 1 67 PHE H 0.000 . 5.570 3.861 3.769 4.003 . 0 0 "[ . 1 . ]" 1
327 1 65 GLY QA 1 68 THR H 0.000 . 5.140 4.680 4.566 4.807 . 0 0 "[ . 1 . ]" 1
328 1 65 GLY QA 1 69 ASP H 0.000 . 5.200 5.211 5.190 5.230 0.030 17 0 "[ . 1 . ]" 1
329 1 66 ILE H 1 66 ILE HB 0.000 . 2.680 2.732 2.714 2.748 0.068 5 0 "[ . 1 . ]" 1
330 1 66 ILE H 1 67 PHE H 0.000 . 2.870 2.067 1.989 2.179 . 0 0 "[ . 1 . ]" 1
331 1 66 ILE H 1 68 THR H 0.000 . 4.630 4.290 4.226 4.380 . 0 0 "[ . 1 . ]" 1
332 1 66 ILE HA 1 67 PHE H 0.000 . 3.700 3.394 3.365 3.420 . 0 0 "[ . 1 . ]" 1
333 1 66 ILE HA 1 69 ASP H 0.000 . 3.800 2.520 2.484 2.565 . 0 0 "[ . 1 . ]" 1
334 1 66 ILE HB 1 67 PHE H 0.000 . 3.420 3.284 3.196 3.368 . 0 0 "[ . 1 . ]" 1
335 1 66 ILE HB 1 69 ASP H 0.000 . 4.690 4.717 4.701 4.728 0.038 5 0 "[ . 1 . ]" 1
336 1 66 ILE HB 1 70 GLN H 0.000 . 4.070 4.100 4.081 4.124 0.054 14 0 "[ . 1 . ]" 1
337 1 67 PHE H 1 67 PHE QB 0.000 . 3.590 2.140 2.065 2.428 . 0 0 "[ . 1 . ]" 1
338 1 67 PHE HA 1 68 THR H 0.000 . 4.010 3.488 3.481 3.493 . 0 0 "[ . 1 . ]" 1
339 1 67 PHE HA 1 70 GLN H 0.000 . 4.690 4.231 4.117 4.323 . 0 0 "[ . 1 . ]" 1
340 1 67 PHE HA 1 71 VAL H 0.000 . 5.070 5.048 4.934 5.091 0.021 9 0 "[ . 1 . ]" 1
341 1 67 PHE QB 1 68 THR H 0.000 . 4.140 2.891 2.760 3.538 . 0 0 "[ . 1 . ]" 1
342 1 67 PHE QB 1 69 ASP H 0.000 . 5.660 4.582 4.503 5.067 . 0 0 "[ . 1 . ]" 1
343 1 68 THR H 1 68 THR HB 0.000 . 3.080 2.687 2.528 2.884 . 0 0 "[ . 1 . ]" 1
344 1 68 THR H 1 68 THR MG 0.000 . 4.260 3.842 3.811 3.865 . 0 0 "[ . 1 . ]" 1
345 1 68 THR H 1 69 ASP H 0.000 . 3.110 2.027 1.988 2.093 . 0 0 "[ . 1 . ]" 1
346 1 68 THR HA 1 69 ASP H 0.000 . 3.980 3.461 3.447 3.477 . 0 0 "[ . 1 . ]" 1
347 1 68 THR HA 1 70 GLN H 0.000 . 4.230 4.246 4.232 4.262 0.032 14 0 "[ . 1 . ]" 1
348 1 68 THR HA 1 71 VAL H 0.000 . 3.360 3.379 3.367 3.390 0.030 6 0 "[ . 1 . ]" 1
349 1 68 THR HB 1 69 ASP H 0.000 . 3.080 3.024 2.930 3.087 0.007 5 0 "[ . 1 . ]" 1
350 1 68 THR MG 1 69 ASP H 0.000 . 5.190 3.990 3.763 4.190 . 0 0 "[ . 1 . ]" 1
351 1 68 THR MG 1 70 GLN H 0.000 . 6.370 5.255 5.111 5.409 . 0 0 "[ . 1 . ]" 1
352 1 68 THR MG 1 71 VAL H 0.000 . 5.350 4.509 4.396 4.590 . 0 0 "[ . 1 . ]" 1
353 1 69 ASP H 1 69 ASP QB 0.000 . 3.650 2.215 2.130 2.557 . 0 0 "[ . 1 . ]" 1
354 1 69 ASP H 1 70 GLN H 0.000 . 2.710 2.490 2.460 2.537 . 0 0 "[ . 1 . ]" 1
355 1 69 ASP H 1 71 VAL H 0.000 . 3.920 3.917 3.832 3.937 0.017 4 0 "[ . 1 . ]" 1
356 1 69 ASP HA 1 70 GLN H 0.000 . 3.580 3.515 3.509 3.521 . 0 0 "[ . 1 . ]" 1
357 1 69 ASP HA 1 71 VAL H 0.000 . 4.410 4.099 3.974 4.171 . 0 0 "[ . 1 . ]" 1
358 1 69 ASP HA 1 72 LEU H 0.000 . 3.330 3.328 3.165 3.383 0.053 9 0 "[ . 1 . ]" 1
359 1 69 ASP HA 1 73 SER H 0.000 . 4.070 4.070 3.973 4.086 0.016 14 0 "[ . 1 . ]" 1
360 1 69 ASP QB 1 70 GLN H 0.000 . 4.080 2.702 2.667 2.750 . 0 0 "[ . 1 . ]" 1
361 1 70 GLN H 1 70 GLN QB 0.000 . 3.650 2.224 2.107 2.574 . 0 0 "[ . 1 . ]" 1
362 1 70 GLN H 1 70 GLN QG 0.000 . 4.520 3.459 2.120 4.042 . 0 0 "[ . 1 . ]" 1
363 1 70 GLN H 1 71 VAL H 0.000 . 2.740 2.552 2.526 2.584 . 0 0 "[ . 1 . ]" 1
364 1 70 GLN HA 1 71 VAL H 0.000 . 3.520 3.492 3.469 3.501 . 0 0 "[ . 1 . ]" 1
365 1 70 GLN HA 1 72 LEU H 0.000 . 4.880 4.674 4.545 4.838 . 0 0 "[ . 1 . ]" 1
366 1 70 GLN QB 1 73 SER H 0.000 . 6.250 5.169 4.989 5.296 . 0 0 "[ . 1 . ]" 1
367 1 70 GLN QG 1 71 VAL H 0.000 . 6.380 3.961 1.983 4.571 . 0 0 "[ . 1 . ]" 1
368 1 71 VAL H 1 71 VAL HB 0.000 . 2.400 2.462 2.457 2.473 0.073 9 0 "[ . 1 . ]" 1
369 1 71 VAL H 1 72 LEU H 0.000 . 2.520 2.361 2.267 2.493 . 0 0 "[ . 1 . ]" 1
370 1 71 VAL HA 1 72 LEU H 0.000 . 3.520 3.534 3.513 3.563 0.043 9 0 "[ . 1 . ]" 1
371 1 71 VAL HA 1 73 SER H 0.000 . 4.570 3.970 3.905 4.098 . 0 0 "[ . 1 . ]" 1
372 1 71 VAL HA 1 74 VAL H 0.000 . 3.420 3.262 3.167 3.371 . 0 0 "[ . 1 . ]" 1
373 1 71 VAL HA 1 75 LEU H 0.000 . 5.350 5.229 5.019 5.357 0.007 17 0 "[ . 1 . ]" 1
374 1 71 VAL HB 1 72 LEU H 0.000 . 2.990 2.609 2.437 2.773 . 0 0 "[ . 1 . ]" 1
375 1 71 VAL HB 1 74 VAL H 0.000 . 5.280 5.296 5.282 5.329 0.049 9 0 "[ . 1 . ]" 1
376 1 71 VAL QG 1 72 LEU H 0.000 . 5.510 3.217 3.119 3.298 . 0 0 "[ . 1 . ]" 1
377 1 71 VAL QG 1 73 SER H 0.000 . 6.970 4.379 4.307 4.450 . 0 0 "[ . 1 . ]" 1
378 1 71 VAL QG 1 74 VAL H 0.000 . 7.560 3.994 3.906 4.138 . 0 0 "[ . 1 . ]" 1
379 1 72 LEU H 1 73 SER H 0.000 . 2.770 2.648 2.594 2.671 . 0 0 "[ . 1 . ]" 1
380 1 72 LEU H 1 74 VAL H 0.000 . 4.450 4.061 3.972 4.121 . 0 0 "[ . 1 . ]" 1
381 1 72 LEU HA 1 75 LEU H 0.000 . 4.320 3.863 3.636 3.979 . 0 0 "[ . 1 . ]" 1
382 1 72 LEU QB 1 73 SER H 0.000 . 4.420 2.915 2.808 3.632 . 0 0 "[ . 1 . ]" 1
383 1 72 LEU QB 1 74 VAL H 0.000 . 5.880 4.661 4.579 5.021 . 0 0 "[ . 1 . ]" 1
384 1 73 SER H 1 73 SER QB 0.000 . 3.590 2.464 2.245 2.894 . 0 0 "[ . 1 . ]" 1
385 1 73 SER H 1 74 VAL H 0.000 . 2.400 2.418 2.408 2.427 0.027 14 0 "[ . 1 . ]" 1
386 1 73 SER HA 1 74 VAL H 0.000 . 3.730 3.458 3.440 3.490 . 0 0 "[ . 1 . ]" 1
387 1 73 SER QB 1 74 VAL H 0.000 . 4.080 3.063 2.841 3.498 . 0 0 "[ . 1 . ]" 1
388 1 73 SER QB 1 76 LYS H 0.000 . 4.420 4.434 4.426 4.447 0.027 9 0 "[ . 1 . ]" 1
389 1 74 VAL H 1 74 VAL HB 0.000 . 2.520 2.522 2.388 2.543 0.023 16 0 "[ . 1 . ]" 1
390 1 74 VAL H 1 74 VAL MG1 0.000 . 3.800 3.763 3.740 3.770 . 0 0 "[ . 1 . ]" 1
391 1 74 VAL H 1 74 VAL MG2 0.000 . 4.670 2.138 2.009 2.512 . 0 0 "[ . 1 . ]" 1
392 1 74 VAL H 1 75 LEU H 0.000 . 2.710 2.674 2.655 2.684 . 0 0 "[ . 1 . ]" 1
393 1 74 VAL H 1 76 LYS H 0.000 . 4.140 4.158 3.991 4.188 0.048 15 0 "[ . 1 . ]" 1
394 1 74 VAL HA 1 75 LEU H 0.000 . 3.580 3.492 3.465 3.518 . 0 0 "[ . 1 . ]" 1
395 1 74 VAL HA 1 79 GLU H 0.000 . 4.880 3.437 2.803 4.091 . 0 0 "[ . 1 . ]" 1
396 1 74 VAL HB 1 75 LEU H 0.000 . 2.930 2.872 2.724 2.954 0.024 15 0 "[ . 1 . ]" 1
397 1 74 VAL MG1 1 77 GLY H 0.000 . 6.530 5.785 5.519 6.231 . 0 0 "[ . 1 . ]" 1
398 1 74 VAL MG2 1 76 LYS H 0.000 . 6.530 5.060 4.969 5.095 . 0 0 "[ . 1 . ]" 1
399 1 74 VAL MG2 1 77 GLY H 0.000 . 6.530 6.575 6.561 6.656 0.126 12 0 "[ . 1 . ]" 1
400 1 76 LYS H 1 76 LYS QB 0.000 . 3.460 2.988 2.807 3.504 0.044 12 0 "[ . 1 . ]" 1
401 1 76 LYS H 1 78 GLU H 0.000 . 3.490 3.369 2.447 3.503 0.013 4 0 "[ . 1 . ]" 1
402 1 76 LYS H 1 78 GLU HA 0.000 . 4.850 4.883 4.814 5.132 0.282 12 0 "[ . 1 . ]" 1
403 1 76 LYS HA 1 77 GLY H 0.000 . 2.800 2.122 2.116 2.161 . 0 0 "[ . 1 . ]" 1
404 1 76 LYS HA 1 78 GLU H 0.000 . 3.360 3.459 3.440 3.545 0.185 12 0 "[ . 1 . ]" 1
405 1 76 LYS QB 1 77 GLY H 0.000 . 4.210 3.708 3.378 3.915 . 0 0 "[ . 1 . ]" 1
406 1 77 GLY H 1 78 GLU H 0.000 . 2.590 2.214 2.123 2.267 . 0 0 "[ . 1 . ]" 1
407 1 77 GLY QA 1 78 GLU H 0.000 . 3.960 2.908 2.882 2.916 . 0 0 "[ . 1 . ]" 1
408 1 77 GLY QA 1 79 GLU H 0.000 . 5.200 3.343 3.215 4.223 . 0 0 "[ . 1 . ]" 1
409 1 78 GLU H 1 78 GLU HB2 0.000 . 2.850 2.909 2.871 2.918 0.068 18 0 "[ . 1 . ]" 1
410 1 78 GLU H 1 78 GLU HB3 0.000 . 3.440 3.486 3.475 3.531 0.091 12 0 "[ . 1 . ]" 1
411 1 78 GLU H 1 78 GLU QG 0.000 . 4.640 4.157 4.031 4.424 . 0 0 "[ . 1 . ]" 1
412 1 78 GLU H 1 79 GLU H 0.000 . 2.830 2.803 2.268 2.868 0.038 9 0 "[ . 1 . ]" 1
413 1 78 GLU HA 1 79 GLU H 0.000 . 3.020 2.891 2.750 2.909 . 0 0 "[ . 1 . ]" 1
414 1 78 GLU HB3 1 79 GLU H 0.000 . 4.260 4.111 4.089 4.270 0.010 15 0 "[ . 1 . ]" 1
415 1 79 GLU H 1 79 GLU HB2 0.000 . 2.870 2.345 2.133 2.927 0.057 4 0 "[ . 1 . ]" 1
416 1 79 GLU H 1 79 GLU HB3 0.000 . 3.450 3.100 2.542 3.475 0.025 4 0 "[ . 1 . ]" 1
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