NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
391473 |
1pc0   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1pc0
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 337
_Distance_constraint_stats_list.Viol_count 245
_Distance_constraint_stats_list.Viol_total 1334.102
_Distance_constraint_stats_list.Viol_max 12.559
_Distance_constraint_stats_list.Viol_rms 0.5782
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0396
_Distance_constraint_stats_list.Viol_average_violations_only 0.5445
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details
;
Description of the tags in this list:
* 1 * Administrative tag
* 2 * Administrative tag
* 3 * Administrative tag
* 4 * ID of the restraint list.
* 5 * Number of restraints in list.
* 6 * Number of violated restraints (each model violation is used).
* 7 * Sum of violations in Angstrom.
* 8 * Maximum violation of a restraint without averaging in any way.
* 9 * Rms of violations over all restraints.
* 10 * Average violation over all restraints.
* 11 * Average violation over violated restraints.
This violation is averaged over only those models in which the restraint is violated.
These definitions are from: Doreleijers, et al., J. Mol. Biol. 281, 149-164 (1998).
* 12 * Threshold for reporting violations (in Angstrom) in the last columns of the next table.
* 13 * This tag
Description of the tags in the per residue table below:
* 1 * Chain identifier (can be absent if none defined)
* 2 * Residue number
* 3 * Residue name
* 4 * Maximum violation in ensemble of models (without any averaging)
* 5 * Model number with the maximum violation
* 6 * Number of models with a violation above cutoff
* 7 * List of models (1 character per model) with a violation above cutoff.
An '*' marks a violation above the cutoff. A '+' indicates the largest
violation above the cutoff and a '-' marks the smallest violation over cutoff.
For models 5, 15, 25,... a ' ' is replaced by a '.'.
For models 10, 20, 30,... a ' ' is replaced by a digit starting at 1.
* 8 * Administrative tag
* 9 * Administrative tag
Description of the tags in the per restraint table below:
* 1 * Restraint ID within restraint list.
First node, FIRST member, first atom's:
* 2 * Chain identifier (can be absent if none defined)
* 3 * Residue number
* 4 * Residue name
* 5 * Name of (pseudo-)atom
First node, SECOND member, first atom's:
* 6 * Chain identifier (can be absent if none defined)
* 7 * Residue number
* 8 * Residue name
* 9 * Name of (pseudo-)atom
FIRST node's:
* 10 * Target distance value (Angstrom)
* 11 * Lower bound distance (Angstrom)
* 12 * Upper bound distance (Angstrom)
* 13 * Average distance in ensemble of models
* 14 * Minimum distance in ensemble of models
* 15 * Maximum distance in ensemble of models
* 16 * Maximum violation (without any averaging)
* 17 * Model number with the maximum violation
* 18 * Number of models with a violation above cutoff
* 19 * List of models with a violation above cutoff. See description above.
* 20 * Administrative tag
* 21 * Administrative tag
;
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
1 1 GLY 0.000 0.000 . 0 "[ . 1]"
1 2 LEU 0.000 0.000 . 0 "[ . 1]"
1 3 MET 0.000 0.000 . 0 "[ . 1]"
1 4 VAL 1.138 0.103 5 0 "[ . 1]"
1 5 GLU 0.463 0.062 6 0 "[ . 1]"
1 6 VAL 0.707 0.107 4 0 "[ . 1]"
1 7 VAL 0.000 0.000 . 0 "[ . 1]"
1 8 GLU 2.515 0.240 7 0 "[ . 1]"
1 9 SER 0.614 0.070 4 0 "[ . 1]"
1 10 PRO 0.000 0.000 . 0 "[ . 1]"
1 11 ASN 0.635 0.186 8 0 "[ . 1]"
1 12 HIS 0.000 0.000 . 0 "[ . 1]"
1 13 SER 0.000 0.000 . 0 "[ . 1]"
1 14 GLU 0.000 0.000 . 0 "[ . 1]"
1 15 VAL 1.102 0.236 9 0 "[ . 1]"
1 16 GLY 8.427 0.399 10 0 "[ . 1]"
1 17 ILE 1.684 0.246 9 0 "[ . 1]"
1 18 LYS 3.632 0.399 10 0 "[ . 1]"
1 19 GLY 0.000 0.000 . 0 "[ . 1]"
1 20 GLU 7.674 2.703 9 3 "[ *. -+1]"
1 21 VAL 0.754 0.150 1 0 "[ . 1]"
1 22 VAL 0.346 0.150 1 0 "[ . 1]"
1 23 ASP 0.950 0.089 6 0 "[ . 1]"
1 24 GLU 0.000 0.000 . 0 "[ . 1]"
1 25 THR 0.000 0.000 . 0 "[ . 1]"
1 26 GLN 0.000 0.000 . 0 "[ . 1]"
1 27 ASN 0.542 0.089 6 0 "[ . 1]"
1 28 THR 0.000 0.000 . 0 "[ . 1]"
1 29 LEU 0.000 0.000 . 0 "[ . 1]"
1 30 LYS 0.000 0.000 . 0 "[ . 1]"
1 31 ILE 8.592 2.703 9 3 "[ *. -+1]"
1 32 MET 1.370 0.350 4 0 "[ . 1]"
1 33 THR 3.385 0.348 9 0 "[ . 1]"
1 34 GLU 0.013 0.013 10 0 "[ . 1]"
1 35 LYS 0.928 0.139 10 0 "[ . 1]"
1 36 GLY 0.000 0.000 . 0 "[ . 1]"
1 37 LEU 0.172 0.026 3 0 "[ . 1]"
1 38 LYS 0.658 0.075 4 0 "[ . 1]"
1 39 VAL 0.267 0.052 1 0 "[ . 1]"
1 40 VAL 0.298 0.052 1 0 "[ . 1]"
1 41 ALA 0.000 0.000 . 0 "[ . 1]"
1 42 LYS 104.615 12.559 7 10 [-*****+***]
1 43 ARG 0.081 0.050 9 0 "[ . 1]"
1 44 GLY 0.000 0.000 . 0 "[ . 1]"
1 45 ARG 0.176 0.109 2 0 "[ . 1]"
1 46 THR 0.087 0.026 4 0 "[ . 1]"
1 47 PHE 1.629 0.240 7 0 "[ . 1]"
1 48 ARG 0.000 0.000 . 0 "[ . 1]"
1 49 VAL 0.032 0.012 5 0 "[ . 1]"
1 50 TRP 3.385 1.696 5 1 "[ + 1]"
1 51 TYR 0.000 0.000 . 0 "[ . 1]"
1 52 LYS 0.031 0.020 1 0 "[ . 1]"
1 53 GLY 0.031 0.020 1 0 "[ . 1]"
1 54 LYS 0.000 0.000 . 0 "[ . 1]"
1 55 ILE 106.866 12.559 7 10 [****-*+***]
1 56 MET 0.000 0.000 . 0 "[ . 1]"
1 57 ARG 0.000 0.000 . 0 "[ . 1]"
1 58 ILE 0.659 0.123 6 0 "[ . 1]"
1 59 LYS 0.003 0.003 10 0 "[ . 1]"
1 60 GLY 0.000 0.000 . 0 "[ . 1]"
1 61 ASP 0.003 0.003 10 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 1 GLY QA 1 2 LEU H 6.000 . 6.000 2.598 2.116 2.928 . 0 0 "[ . 1]" 1
2 1 2 LEU H 1 21 VAL H 6.500 . 6.500 4.682 3.511 5.455 . 0 0 "[ . 1]" 1
3 1 2 LEU H 1 21 VAL QG 6.000 . 8.500 4.057 2.575 4.590 . 0 0 "[ . 1]" 1
4 1 2 LEU HA 1 3 MET H 3.800 . 3.800 2.264 2.138 2.428 . 0 0 "[ . 1]" 1
5 1 2 LEU QB 1 3 MET H 4.200 . 4.900 3.572 2.557 3.914 . 0 0 "[ . 1]" 1
6 1 3 MET H 1 3 MET QG 4.200 . 4.900 3.436 2.450 4.081 . 0 0 "[ . 1]" 1
7 1 3 MET H 1 4 VAL QG 4.200 . 6.700 3.743 3.361 4.823 . 0 0 "[ . 1]" 1
8 1 3 MET H 1 50 TRP H 6.500 . 6.500 4.048 3.934 4.266 . 0 0 "[ . 1]" 1
9 1 3 MET H 1 50 TRP QB 6.500 . 7.200 3.859 3.528 5.230 . 0 0 "[ . 1]" 1
10 1 3 MET H 1 51 TYR HA 3.800 . 3.800 3.446 3.023 3.643 . 0 0 "[ . 1]" 1
11 1 3 MET HA 1 4 VAL H 2.800 . 2.800 2.198 2.169 2.227 . 0 0 "[ . 1]" 1
12 1 3 MET HA 1 4 VAL QG 6.500 . 9.000 3.347 3.101 3.631 . 0 0 "[ . 1]" 1
13 1 3 MET HA 1 20 GLU HA 6.900 . 6.900 3.061 2.972 3.195 . 0 0 "[ . 1]" 1
14 1 3 MET QB 1 4 VAL H 6.000 . 6.700 3.501 3.242 3.797 . 0 0 "[ . 1]" 1
15 1 3 MET QB 1 50 TRP HE3 6.500 . 6.500 2.721 2.149 3.456 . 0 0 "[ . 1]" 1
16 1 4 VAL H 1 4 VAL HB 3.800 . 3.800 3.351 2.582 3.873 0.073 10 0 "[ . 1]" 1
17 1 4 VAL H 1 4 VAL QG 4.200 . 4.200 2.404 1.909 2.810 . 0 0 "[ . 1]" 1
18 1 4 VAL H 1 19 GLY H 6.500 . 6.500 3.956 3.803 4.085 . 0 0 "[ . 1]" 1
19 1 4 VAL H 1 20 GLU HA 6.000 . 6.000 3.114 2.946 3.315 . 0 0 "[ . 1]" 1
20 1 4 VAL H 1 50 TRP HE3 3.800 . 3.800 3.827 3.750 3.903 0.103 5 0 "[ . 1]" 1
21 1 4 VAL H 1 50 TRP HZ3 3.800 . 3.800 3.813 3.430 3.872 0.072 10 0 "[ . 1]" 1
22 1 4 VAL HA 1 5 GLU H 3.200 . 3.200 2.360 2.247 2.476 . 0 0 "[ . 1]" 1
23 1 4 VAL HA 1 49 VAL HA 6.900 . 6.900 2.840 2.499 3.054 . 0 0 "[ . 1]" 1
24 1 4 VAL HA 1 50 TRP H 4.200 . 4.200 2.839 2.392 2.976 . 0 0 "[ . 1]" 1
25 1 4 VAL HA 1 50 TRP HE3 6.500 . 6.500 2.447 2.111 2.936 . 0 0 "[ . 1]" 1
26 1 4 VAL HB 1 5 GLU H 5.000 . 5.000 3.109 2.165 4.080 . 0 0 "[ . 1]" 1
27 1 4 VAL HB 1 47 PHE QD 6.500 . 8.900 5.655 4.072 6.939 . 0 0 "[ . 1]" 1
28 1 4 VAL QG 1 5 GLU H 6.000 . 8.500 2.415 1.869 2.918 . 0 0 "[ . 1]" 1
29 1 4 VAL QG 1 47 PHE QD 6.500 . 8.900 3.804 2.034 5.411 . 0 0 "[ . 1]" 1
30 1 5 GLU H 1 5 GLU QG 3.800 . 4.500 3.804 3.170 4.175 . 0 0 "[ . 1]" 1
31 1 5 GLU H 1 48 ARG H . . 3.800 3.615 3.420 3.796 . 0 0 "[ . 1]" 1
32 1 5 GLU H 1 49 VAL HA 3.800 . 3.800 3.682 3.401 3.812 0.012 5 0 "[ . 1]" 1
33 1 5 GLU H 1 50 TRP HE3 4.200 . 4.200 4.094 2.723 4.262 0.062 6 0 "[ . 1]" 1
34 1 5 GLU H 1 50 TRP HZ3 3.800 . 3.800 3.514 3.350 3.825 0.025 5 0 "[ . 1]" 1
35 1 5 GLU HA 1 6 VAL H 3.200 . 3.200 2.244 2.216 2.268 . 0 0 "[ . 1]" 1
36 1 5 GLU HA 1 6 VAL QG 6.500 . 9.000 3.438 3.388 3.496 . 0 0 "[ . 1]" 1
37 1 5 GLU HA 1 7 VAL QG 6.500 . 9.000 5.380 5.139 5.540 . 0 0 "[ . 1]" 1
38 1 5 GLU HA 1 18 LYS HA . . 6.000 2.606 2.525 2.675 . 0 0 "[ . 1]" 1
39 1 5 GLU HA 1 18 LYS QB 6.000 . 6.700 4.567 4.383 4.803 . 0 0 "[ . 1]" 1
40 1 5 GLU HA 1 19 GLY H 6.500 . 6.500 2.812 2.672 2.952 . 0 0 "[ . 1]" 1
41 1 5 GLU QB 1 6 VAL H 6.000 . 6.700 3.691 3.406 3.870 . 0 0 "[ . 1]" 1
42 1 5 GLU QB 1 7 VAL QG 6.500 . 9.000 4.603 4.012 5.102 . 0 0 "[ . 1]" 1
43 1 5 GLU QG 1 6 VAL H 6.000 . 6.700 3.401 2.851 4.235 . 0 0 "[ . 1]" 1
44 1 6 VAL H 1 6 VAL HB 3.800 . 3.800 2.729 2.677 2.774 . 0 0 "[ . 1]" 1
45 1 6 VAL H 1 6 VAL QG 3.800 . 6.300 2.682 2.626 2.749 . 0 0 "[ . 1]" 1
46 1 6 VAL H 1 17 ILE H 6.500 . 6.500 3.384 3.318 3.499 . 0 0 "[ . 1]" 1
47 1 6 VAL H 1 18 LYS HA . . 5.500 3.562 3.434 3.629 . 0 0 "[ . 1]" 1
48 1 6 VAL H 1 18 LYS QB 6.500 . 7.200 5.540 5.443 5.637 . 0 0 "[ . 1]" 1
49 1 6 VAL H 1 47 PHE QD 6.500 . 8.900 6.916 6.117 7.663 . 0 0 "[ . 1]" 1
50 1 6 VAL HA 1 7 VAL H 3.200 . 3.200 2.112 2.087 2.131 . 0 0 "[ . 1]" 1
51 1 6 VAL HA 1 47 PHE HA 6.500 . 6.500 2.548 2.469 2.737 . 0 0 "[ . 1]" 1
52 1 6 VAL HA 1 48 ARG H . . 4.200 3.092 2.977 3.427 . 0 0 "[ . 1]" 1
53 1 6 VAL HB 1 17 ILE H 3.800 . 3.800 3.871 3.838 3.907 0.107 4 0 "[ . 1]" 1
54 1 6 VAL QG 1 7 VAL H 3.800 . 6.300 2.061 1.931 2.466 . 0 0 "[ . 1]" 1
55 1 6 VAL QG 1 8 GLU H 4.200 . 6.700 3.554 3.423 3.680 . 0 0 "[ . 1]" 1
56 1 6 VAL QG 1 9 SER H 6.000 . 8.500 5.591 5.464 5.794 . 0 0 "[ . 1]" 1
57 1 6 VAL QG 1 17 ILE HA 6.500 . 9.000 6.032 5.984 6.072 . 0 0 "[ . 1]" 1
58 1 6 VAL QG 1 47 PHE QD 6.500 . 9.000 2.820 1.810 3.459 . 0 0 "[ . 1]" 1
59 1 7 VAL H 1 7 VAL QG 3.800 . 6.300 2.361 1.997 2.737 . 0 0 "[ . 1]" 1
60 1 7 VAL H 1 8 GLU H 6.500 . 6.500 4.077 4.049 4.104 . 0 0 "[ . 1]" 1
61 1 7 VAL H 1 47 PHE HA 3.800 . 3.800 2.760 2.703 2.821 . 0 0 "[ . 1]" 1
62 1 7 VAL HA 1 8 GLU H 3.800 . 3.800 2.086 2.052 2.110 . 0 0 "[ . 1]" 1
63 1 7 VAL HA 1 8 GLU QB 6.500 . 7.200 4.439 4.194 4.615 . 0 0 "[ . 1]" 1
64 1 7 VAL HA 1 8 GLU QG 6.000 . 6.400 3.849 3.360 4.813 . 0 0 "[ . 1]" 1
65 1 7 VAL HA 1 16 GLY QA 6.900 . 6.900 2.160 2.119 2.220 . 0 0 "[ . 1]" 1
66 1 7 VAL HB 1 8 GLU H 6.500 . 6.500 3.826 3.466 4.215 . 0 0 "[ . 1]" 1
67 1 7 VAL QG 1 8 GLU H 3.800 . 6.300 3.144 2.679 3.558 . 0 0 "[ . 1]" 1
68 1 7 VAL QG 1 9 SER H 6.000 . 8.500 5.606 5.176 6.015 . 0 0 "[ . 1]" 1
69 1 7 VAL QG 1 17 ILE H 6.500 . 9.000 3.912 3.716 4.121 . 0 0 "[ . 1]" 1
70 1 7 VAL QG 1 46 THR HB 6.000 . 8.500 2.831 1.858 4.033 . 0 0 "[ . 1]" 1
71 1 8 GLU H 1 8 GLU QG 4.200 . 4.900 2.709 2.084 3.793 . 0 0 "[ . 1]" 1
72 1 8 GLU H 1 11 ASN QB 6.500 . 7.200 7.215 6.728 7.386 0.186 8 0 "[ . 1]" 1
73 1 8 GLU H 1 16 GLY QA 6.500 . 7.200 3.088 2.905 3.215 . 0 0 "[ . 1]" 1
74 1 8 GLU H 1 45 ARG HA 6.500 . 6.500 6.378 5.405 6.609 0.109 2 0 "[ . 1]" 1
75 1 8 GLU H 1 46 THR H 5.500 . 5.500 5.167 5.062 5.218 . 0 0 "[ . 1]" 1
76 1 8 GLU H 1 46 THR HB 6.500 . 6.500 6.495 6.443 6.526 0.026 4 0 "[ . 1]" 1
77 1 8 GLU H 1 47 PHE HA 6.500 . 6.500 6.663 6.619 6.740 0.240 7 0 "[ . 1]" 1
78 1 8 GLU HA 1 9 SER H 3.800 . 3.800 2.530 2.498 2.553 . 0 0 "[ . 1]" 1
79 1 8 GLU QB 1 9 SER H 6.000 . 6.700 2.093 2.039 2.142 . 0 0 "[ . 1]" 1
80 1 8 GLU QG 1 9 SER H 3.800 . 4.500 3.702 3.125 3.988 . 0 0 "[ . 1]" 1
81 1 8 GLU QG 1 9 SER QB 6.500 . 6.500 4.672 3.448 5.770 . 0 0 "[ . 1]" 1
82 1 9 SER H 1 10 PRO QD 5.500 . 6.200 2.947 2.230 3.517 . 0 0 "[ . 1]" 1
83 1 9 SER QB 1 11 ASN H 6.500 . 7.200 3.323 2.766 4.459 . 0 0 "[ . 1]" 1
84 1 9 SER QB 1 15 VAL QG 6.000 . 8.500 2.358 1.830 2.863 . 0 0 "[ . 1]" 1
85 1 9 SER HG 1 11 ASN H 6.500 . 6.500 5.538 4.946 6.512 0.012 1 0 "[ . 1]" 1
86 1 9 SER HG 1 14 GLU H 6.500 . 6.500 5.739 3.935 6.488 . 0 0 "[ . 1]" 1
87 1 9 SER HG 1 14 GLU HA 6.500 . 6.500 4.372 3.582 5.681 . 0 0 "[ . 1]" 1
88 1 9 SER HG 1 33 THR H 6.500 . 6.500 6.544 6.519 6.570 0.070 4 0 "[ . 1]" 1
89 1 9 SER HG 1 35 LYS H 6.500 . 6.500 6.298 5.595 6.538 0.038 4 0 "[ . 1]" 1
90 1 9 SER HG 1 36 GLY H 6.500 . 6.500 6.069 4.773 6.428 . 0 0 "[ . 1]" 1
91 1 10 PRO HA 1 11 ASN H 4.200 . 4.200 3.233 2.374 3.434 . 0 0 "[ . 1]" 1
92 1 10 PRO QB 1 11 ASN H 6.000 . 6.700 3.534 3.075 3.863 . 0 0 "[ . 1]" 1
93 1 10 PRO QD 1 11 ASN H 5.500 . 6.200 2.812 1.968 4.539 . 0 0 "[ . 1]" 1
94 1 10 PRO QG 1 11 ASN H 6.500 . 7.200 3.726 2.769 4.854 . 0 0 "[ . 1]" 1
95 1 11 ASN H 1 11 ASN QB 3.800 . 3.800 2.204 2.042 3.010 . 0 0 "[ . 1]" 1
96 1 11 ASN H 1 12 HIS HD1 6.500 . 7.200 6.182 5.091 6.998 . 0 0 "[ . 1]" 1
97 1 11 ASN HA 1 12 HIS H 6.500 . 6.500 2.572 2.292 3.481 . 0 0 "[ . 1]" 1
98 1 11 ASN QB 1 12 HIS H 6.500 . 7.200 2.904 2.500 3.200 . 0 0 "[ . 1]" 1
99 1 12 HIS QB 1 14 GLU H 6.500 . 7.200 4.775 4.282 5.583 . 0 0 "[ . 1]" 1
100 1 13 SER H 1 13 SER QB 3.200 . 3.900 2.614 2.280 3.155 . 0 0 "[ . 1]" 1
101 1 13 SER H 1 14 GLU H 6.000 . 6.000 2.749 2.029 4.025 . 0 0 "[ . 1]" 1
102 1 13 SER HA 1 14 GLU H 3.800 . 3.800 3.174 2.464 3.506 . 0 0 "[ . 1]" 1
103 1 13 SER QB 1 14 GLU H 4.200 . 4.900 3.025 1.940 4.032 . 0 0 "[ . 1]" 1
104 1 14 GLU H 1 14 GLU QG 3.800 . 4.500 3.744 2.199 4.234 . 0 0 "[ . 1]" 1
105 1 14 GLU H 1 15 VAL H 6.500 . 6.500 4.116 2.987 4.626 . 0 0 "[ . 1]" 1
106 1 14 GLU H 1 15 VAL HA 6.500 . 6.500 5.370 4.577 5.741 . 0 0 "[ . 1]" 1
107 1 14 GLU H 1 15 VAL QG 4.200 . 6.700 4.352 2.412 5.479 . 0 0 "[ . 1]" 1
108 1 14 GLU HA 1 15 VAL H 3.800 . 3.800 2.483 2.182 3.616 . 0 0 "[ . 1]" 1
109 1 14 GLU HA 1 15 VAL QG 6.000 . 8.500 3.513 3.072 3.987 . 0 0 "[ . 1]" 1
110 1 14 GLU QB 1 15 VAL H 4.200 . 4.900 3.032 1.970 3.894 . 0 0 "[ . 1]" 1
111 1 14 GLU QG 1 15 VAL H 6.000 . 6.700 2.924 1.929 4.033 . 0 0 "[ . 1]" 1
112 1 15 VAL H 1 15 VAL HB 3.200 . 3.200 2.938 2.662 3.205 0.005 5 0 "[ . 1]" 1
113 1 15 VAL H 1 15 VAL QG 3.200 . 5.700 2.305 1.913 2.642 . 0 0 "[ . 1]" 1
114 1 15 VAL HA 1 16 GLY H 3.800 . 3.800 2.218 2.093 2.331 . 0 0 "[ . 1]" 1
115 1 15 VAL HB 1 16 GLY H 4.200 . 4.200 4.310 4.221 4.436 0.236 9 0 "[ . 1]" 1
116 1 15 VAL QG 1 16 GLY H 3.800 . 6.300 3.193 2.711 3.446 . 0 0 "[ . 1]" 1
117 1 16 GLY H 1 18 LYS H 6.500 . 6.500 6.862 6.747 6.899 0.399 10 0 "[ . 1]" 1
118 1 16 GLY H 1 33 THR H 6.000 . 6.000 6.294 6.255 6.348 0.348 9 0 "[ . 1]" 1
119 1 16 GLY H 1 35 LYS H 3.800 . 3.800 3.877 3.825 3.939 0.139 10 0 "[ . 1]" 1
120 1 16 GLY QA 1 17 ILE H 4.200 . 4.900 2.082 2.069 2.106 . 0 0 "[ . 1]" 1
121 1 17 ILE H 1 17 ILE HB 3.800 . 3.800 3.426 2.875 4.046 0.246 9 0 "[ . 1]" 1
122 1 17 ILE H 1 17 ILE QG 3.800 . 3.800 3.390 2.494 3.818 0.018 2 0 "[ . 1]" 1
123 1 17 ILE H 1 17 ILE MG 4.200 . 4.200 3.357 2.820 4.046 . 0 0 "[ . 1]" 1
124 1 17 ILE HA 1 18 LYS H 2.800 . 2.800 2.516 2.480 2.575 . 0 0 "[ . 1]" 1
125 1 17 ILE HB 1 18 LYS H 3.800 . 3.800 2.820 1.893 3.623 . 0 0 "[ . 1]" 1
126 1 17 ILE QG 1 18 LYS H 3.800 . 3.800 3.113 2.457 3.717 . 0 0 "[ . 1]" 1
127 1 17 ILE QG 1 18 LYS HA 6.500 . 6.500 4.919 3.652 5.768 . 0 0 "[ . 1]" 1
128 1 17 ILE MG 1 18 LYS H 3.800 . 3.800 2.442 1.612 3.658 . 0 0 "[ . 1]" 1
129 1 18 LYS H 1 18 LYS QG 3.800 . 4.500 2.919 2.100 3.466 . 0 0 "[ . 1]" 1
130 1 18 LYS H 1 34 GLU HA 6.500 . 6.500 6.137 5.564 6.513 0.013 10 0 "[ . 1]" 1
131 1 18 LYS HA 1 19 GLY H 5.000 . 5.000 2.208 2.189 2.243 . 0 0 "[ . 1]" 1
132 1 18 LYS QB 1 19 GLY H 3.800 . 4.500 3.413 3.358 3.516 . 0 0 "[ . 1]" 1
133 1 18 LYS QD 1 19 GLY H 6.500 . 7.200 5.137 4.254 5.721 . 0 0 "[ . 1]" 1
134 1 18 LYS QG 1 19 GLY H 6.000 . 6.700 4.149 3.586 4.733 . 0 0 "[ . 1]" 1
135 1 18 LYS QG 1 19 GLY QA 6.000 . 6.700 5.236 4.952 5.410 . 0 0 "[ . 1]" 1
136 1 19 GLY QA 1 20 GLU H 3.800 . 4.500 2.203 2.184 2.216 . 0 0 "[ . 1]" 1
137 1 19 GLY QA 1 33 THR HA . . 6.500 2.331 1.990 2.751 . 0 0 "[ . 1]" 1
138 1 19 GLY QA 1 34 GLU H 6.900 . 6.900 5.338 5.070 5.559 . 0 0 "[ . 1]" 1
139 1 20 GLU H 1 20 GLU QG 3.800 . 4.500 3.382 2.558 4.077 . 0 0 "[ . 1]" 1
140 1 20 GLU H 1 21 VAL HA 6.500 . 6.500 5.043 5.001 5.100 . 0 0 "[ . 1]" 1
141 1 20 GLU H 1 31 ILE MG 3.800 . 3.800 4.345 3.221 6.503 2.703 9 3 "[ *. -+1]" 1
142 1 20 GLU H 1 32 MET H 4.200 . 4.200 3.063 2.864 3.265 . 0 0 "[ . 1]" 1
143 1 20 GLU H 1 33 THR HA 6.500 . 6.500 4.134 3.940 4.385 . 0 0 "[ . 1]" 1
144 1 20 GLU HA 1 21 VAL H 5.000 . 5.000 2.280 2.256 2.303 . 0 0 "[ . 1]" 1
145 1 20 GLU QB 1 21 VAL H 6.000 . 6.700 2.995 2.729 3.403 . 0 0 "[ . 1]" 1
146 1 20 GLU QG 1 21 VAL H 5.500 . 6.200 3.542 2.124 4.548 . 0 0 "[ . 1]" 1
147 1 21 VAL HA 1 22 VAL H 2.800 . 2.800 2.073 2.024 2.129 . 0 0 "[ . 1]" 1
148 1 21 VAL HA 1 23 ASP H 6.000 . 6.000 6.041 6.010 6.089 0.089 2 0 "[ . 1]" 1
149 1 21 VAL HA 1 31 ILE HA 6.500 . 6.500 2.624 2.541 2.727 . 0 0 "[ . 1]" 1
150 1 21 VAL HA 1 32 MET H 6.000 . 6.000 3.939 3.797 4.076 . 0 0 "[ . 1]" 1
151 1 21 VAL HB 1 22 VAL H 3.200 . 3.200 3.219 3.040 3.350 0.150 1 0 "[ . 1]" 1
152 1 21 VAL QG 1 22 VAL H 3.200 . 5.700 3.309 2.028 3.543 . 0 0 "[ . 1]" 1
153 1 21 VAL QG 1 51 TYR QD 6.500 . 11.500 4.753 4.100 5.436 . 0 0 "[ . 1]" 1
154 1 22 VAL H 1 22 VAL HB 4.200 . 4.200 3.234 2.775 3.810 . 0 0 "[ . 1]" 1
155 1 22 VAL H 1 22 VAL QG 3.800 . 6.300 2.366 1.909 2.708 . 0 0 "[ . 1]" 1
156 1 22 VAL H 1 23 ASP H 6.500 . 6.500 4.338 4.309 4.355 . 0 0 "[ . 1]" 1
157 1 22 VAL H 1 30 LYS H 6.500 . 6.500 3.451 3.193 3.657 . 0 0 "[ . 1]" 1
158 1 22 VAL HA 1 23 ASP H 4.200 . 4.200 2.194 2.159 2.223 . 0 0 "[ . 1]" 1
159 1 22 VAL HB 1 23 ASP H 4.200 . 4.200 3.591 2.902 4.177 . 0 0 "[ . 1]" 1
160 1 22 VAL QG 1 23 ASP H 4.200 . 4.200 2.720 1.970 3.443 . 0 0 "[ . 1]" 1
161 1 22 VAL QG 1 23 ASP QB 6.500 . 9.000 4.067 3.055 4.821 . 0 0 "[ . 1]" 1
162 1 22 VAL QG 1 24 GLU H 6.500 . 6.500 4.279 3.910 4.715 . 0 0 "[ . 1]" 1
163 1 22 VAL QG 1 30 LYS H 6.500 . 6.500 3.984 2.775 4.788 . 0 0 "[ . 1]" 1
164 1 23 ASP H 1 24 GLU H 6.500 . 6.500 4.061 2.959 4.420 . 0 0 "[ . 1]" 1
165 1 23 ASP H 1 26 GLN H 6.000 . 6.000 5.043 4.831 5.575 . 0 0 "[ . 1]" 1
166 1 23 ASP H 1 27 ASN H 6.000 . 6.000 6.054 6.033 6.089 0.089 6 0 "[ . 1]" 1
167 1 23 ASP HA 1 24 GLU H 2.800 . 2.800 2.202 2.143 2.389 . 0 0 "[ . 1]" 1
168 1 23 ASP QB 1 24 GLU H 6.500 . 6.700 3.592 3.374 3.866 . 0 0 "[ . 1]" 1
169 1 24 GLU HA 1 30 LYS H 6.000 . 6.000 5.580 5.324 5.790 . 0 0 "[ . 1]" 1
170 1 24 GLU QB 1 25 THR H 6.500 . 7.200 2.928 2.033 3.961 . 0 0 "[ . 1]" 1
171 1 24 GLU QG 1 25 THR H 6.500 . 7.200 3.775 2.055 4.373 . 0 0 "[ . 1]" 1
172 1 27 ASN HA 1 28 THR H 6.000 . 6.000 3.541 3.450 3.571 . 0 0 "[ . 1]" 1
173 1 27 ASN QB 1 28 THR H 6.500 . 7.200 2.003 1.867 2.231 . 0 0 "[ . 1]" 1
174 1 28 THR HA 1 29 LEU H 3.200 . 3.200 2.381 2.239 2.583 . 0 0 "[ . 1]" 1
175 1 28 THR HB 1 29 LEU H 5.000 . 5.000 3.287 2.606 4.032 . 0 0 "[ . 1]" 1
176 1 28 THR HG1 1 29 LEU H 6.000 . 7.000 2.827 2.156 3.543 . 0 0 "[ . 1]" 1
177 1 29 LEU HA 1 30 LYS H 3.200 . 3.200 2.137 2.122 2.147 . 0 0 "[ . 1]" 1
178 1 29 LEU QB 1 30 LYS H 3.800 . 4.500 3.370 3.221 3.625 . 0 0 "[ . 1]" 1
179 1 29 LEU QD 1 30 LYS H 4.200 . 6.700 3.143 1.937 3.960 . 0 0 "[ . 1]" 1
180 1 29 LEU QD 1 31 ILE HB 6.000 . 8.500 5.200 3.577 6.365 . 0 0 "[ . 1]" 1
181 1 30 LYS H 1 30 LYS QD 5.500 . 6.200 4.228 3.653 4.888 . 0 0 "[ . 1]" 1
182 1 30 LYS HA 1 31 ILE H . . 2.800 2.169 2.143 2.195 . 0 0 "[ . 1]" 1
183 1 30 LYS HA 1 39 VAL HA 6.500 . 6.500 2.333 2.190 2.574 . 0 0 "[ . 1]" 1
184 1 30 LYS HA 1 39 VAL QG 6.500 . 9.000 2.769 2.412 3.199 . 0 0 "[ . 1]" 1
185 1 30 LYS HA 1 40 VAL H 4.200 . 4.200 3.342 3.227 3.473 . 0 0 "[ . 1]" 1
186 1 30 LYS QB 1 31 ILE H 6.500 . 7.200 3.453 3.236 3.821 . 0 0 "[ . 1]" 1
187 1 30 LYS QD 1 31 ILE H 6.500 . 7.200 5.186 4.450 5.861 . 0 0 "[ . 1]" 1
188 1 30 LYS QG 1 31 ILE H 6.000 . 6.700 3.797 2.873 4.498 . 0 0 "[ . 1]" 1
189 1 31 ILE H 1 31 ILE HB 3.200 . 3.200 3.020 2.869 3.254 0.054 4 0 "[ . 1]" 1
190 1 31 ILE H 1 31 ILE HG12 4.200 . 6.700 4.178 3.456 4.947 . 0 0 "[ . 1]" 1
191 1 31 ILE H 1 31 ILE HG13 4.200 . 6.700 3.376 2.439 4.938 . 0 0 "[ . 1]" 1
192 1 31 ILE H 1 31 ILE MG . . 4.200 3.346 1.963 3.947 . 0 0 "[ . 1]" 1
193 1 31 ILE H 1 38 LYS H 6.500 . 6.500 3.533 3.461 3.665 . 0 0 "[ . 1]" 1
194 1 31 ILE HA 1 32 MET H 3.200 . 3.200 2.209 2.179 2.235 . 0 0 "[ . 1]" 1
195 1 31 ILE HB 1 32 MET H 4.200 . 4.200 3.857 3.475 4.143 . 0 0 "[ . 1]" 1
196 1 31 ILE HB 1 38 LYS H 6.000 . 6.000 4.914 4.353 5.914 . 0 0 "[ . 1]" 1
197 1 31 ILE HG12 1 32 MET H 3.800 . 6.300 4.567 2.693 5.311 . 0 0 "[ . 1]" 1
198 1 31 ILE HG12 1 32 MET HA 5.500 . 8.000 6.215 4.494 6.816 . 0 0 "[ . 1]" 1
199 1 31 ILE HG13 1 32 MET H 3.800 . 6.300 4.475 3.001 5.211 . 0 0 "[ . 1]" 1
200 1 31 ILE HG13 1 32 MET HA 5.500 . 8.000 5.775 3.576 6.496 . 0 0 "[ . 1]" 1
201 1 31 ILE MG 1 32 MET H 3.800 . 3.800 2.776 1.969 4.150 0.350 4 0 "[ . 1]" 1
202 1 32 MET H 1 32 MET QB 3.200 . 3.900 2.788 2.493 3.048 . 0 0 "[ . 1]" 1
203 1 32 MET H 1 32 MET QG 3.800 . 4.500 2.939 2.090 4.147 . 0 0 "[ . 1]" 1
204 1 32 MET HA 1 33 THR H 3.200 . 3.200 2.237 2.173 2.287 . 0 0 "[ . 1]" 1
205 1 32 MET HA 1 37 LEU HA 6.500 . 6.500 2.144 1.991 2.522 . 0 0 "[ . 1]" 1
206 1 32 MET HA 1 38 LYS HA 6.000 . 6.000 6.054 6.033 6.075 0.075 4 0 "[ . 1]" 1
207 1 32 MET QB 1 33 THR H 6.500 . 7.200 3.508 3.198 3.895 . 0 0 "[ . 1]" 1
208 1 32 MET QG 1 33 THR H 4.200 . 4.900 3.675 2.570 4.485 . 0 0 "[ . 1]" 1
209 1 33 THR H 1 33 THR HG1 3.800 . 4.800 2.399 1.975 2.925 . 0 0 "[ . 1]" 1
210 1 33 THR H 1 37 LEU HA 6.500 . 6.500 3.601 3.282 4.112 . 0 0 "[ . 1]" 1
211 1 33 THR HA 1 34 GLU H 3.800 . 3.800 3.514 3.398 3.553 . 0 0 "[ . 1]" 1
212 1 33 THR HG1 1 34 GLU H 3.800 . 4.500 2.524 2.029 3.043 . 0 0 "[ . 1]" 1
213 1 34 GLU H 1 34 GLU QG 3.800 . 4.500 3.967 3.522 4.259 . 0 0 "[ . 1]" 1
214 1 34 GLU HA 1 35 LYS H 3.800 . 3.800 3.564 3.499 3.611 . 0 0 "[ . 1]" 1
215 1 34 GLU QB 1 35 LYS H 6.500 . 7.200 2.132 1.669 2.630 . 0 0 "[ . 1]" 1
216 1 34 GLU QG 1 35 LYS H 6.500 . 7.200 3.522 2.202 4.322 . 0 0 "[ . 1]" 1
217 1 35 LYS H 1 35 LYS QG 3.800 . 4.500 3.576 2.378 4.071 . 0 0 "[ . 1]" 1
218 1 35 LYS HA 1 36 GLY H 3.800 . 3.800 3.439 3.346 3.584 . 0 0 "[ . 1]" 1
219 1 35 LYS QB 1 36 GLY H 4.200 . 4.900 2.996 2.251 3.308 . 0 0 "[ . 1]" 1
220 1 35 LYS QG 1 36 GLY H 6.000 . 6.700 4.482 4.098 4.819 . 0 0 "[ . 1]" 1
221 1 36 GLY QA 1 37 LEU H 3.200 . 3.900 2.182 2.084 2.259 . 0 0 "[ . 1]" 1
222 1 37 LEU H 1 37 LEU QB 3.200 . 3.900 2.571 2.179 2.866 . 0 0 "[ . 1]" 1
223 1 37 LEU H 1 37 LEU QD 4.200 . 6.700 2.440 1.875 3.885 . 0 0 "[ . 1]" 1
224 1 37 LEU H 1 37 LEU HG 4.200 . 4.200 3.794 3.446 4.226 0.026 3 0 "[ . 1]" 1
225 1 37 LEU HA 1 38 LYS H 3.200 . 3.200 2.149 2.113 2.186 . 0 0 "[ . 1]" 1
226 1 37 LEU QB 1 38 LYS H 3.800 . 4.500 3.249 2.984 3.760 . 0 0 "[ . 1]" 1
227 1 37 LEU QD 1 38 LYS H 3.800 . 6.300 3.824 2.510 4.071 . 0 0 "[ . 1]" 1
228 1 37 LEU HG 1 38 LYS H 3.800 . 3.800 3.692 3.305 3.825 0.025 6 0 "[ . 1]" 1
229 1 38 LYS H 1 38 LYS QD 3.800 . 4.500 4.146 3.325 4.502 0.002 4 0 "[ . 1]" 1
230 1 38 LYS H 1 38 LYS QE 6.500 . 7.200 5.372 4.251 6.150 . 0 0 "[ . 1]" 1
231 1 38 LYS H 1 38 LYS QG 3.800 . 4.500 3.896 2.866 4.294 . 0 0 "[ . 1]" 1
232 1 38 LYS HA 1 39 VAL H 2.800 . 2.800 2.273 2.197 2.491 . 0 0 "[ . 1]" 1
233 1 38 LYS QB 1 39 VAL H 4.200 . 4.900 3.077 2.555 3.639 . 0 0 "[ . 1]" 1
234 1 38 LYS QD 1 39 VAL H 3.800 . 4.500 3.342 2.045 4.436 . 0 0 "[ . 1]" 1
235 1 38 LYS QG 1 39 VAL H 4.200 . 4.900 3.243 2.275 4.485 . 0 0 "[ . 1]" 1
236 1 39 VAL H 1 39 VAL HB 3.800 . 3.800 3.753 3.696 3.799 . 0 0 "[ . 1]" 1
237 1 39 VAL H 1 39 VAL QG 3.800 . 6.300 1.964 1.908 2.040 . 0 0 "[ . 1]" 1
238 1 39 VAL HA 1 40 VAL H 3.800 . 3.800 2.129 2.112 2.154 . 0 0 "[ . 1]" 1
239 1 39 VAL HB 1 40 VAL H 3.200 . 3.200 3.227 3.204 3.252 0.052 1 0 "[ . 1]" 1
240 1 39 VAL QG 1 40 VAL H 3.800 . 6.300 3.520 3.505 3.535 . 0 0 "[ . 1]" 1
241 1 40 VAL H 1 40 VAL HB 3.800 . 3.800 3.427 2.778 3.816 0.016 1 0 "[ . 1]" 1
242 1 40 VAL H 1 40 VAL QG 3.800 . 6.300 2.313 1.959 2.675 . 0 0 "[ . 1]" 1
243 1 40 VAL HA 1 41 ALA H 2.800 . 2.800 2.377 2.180 2.523 . 0 0 "[ . 1]" 1
244 1 40 VAL QG 1 41 ALA H 2.800 . 5.300 2.537 1.835 3.298 . 0 0 "[ . 1]" 1
245 1 40 VAL QG 1 42 LYS H 6.500 . 9.000 4.957 4.094 5.531 . 0 0 "[ . 1]" 1
246 1 41 ALA H 1 41 ALA MB 3.200 . 4.200 2.399 2.232 2.579 . 0 0 "[ . 1]" 1
247 1 41 ALA HA 1 42 LYS H 3.800 . 3.800 2.360 2.115 2.573 . 0 0 "[ . 1]" 1
248 1 41 ALA MB 1 42 LYS H 4.200 . 5.200 2.642 2.119 3.176 . 0 0 "[ . 1]" 1
249 1 41 ALA MB 1 43 ARG H 6.500 . 7.500 4.094 2.598 5.962 . 0 0 "[ . 1]" 1
250 1 42 LYS H 1 43 ARG H . . 3.800 3.322 2.836 3.831 0.031 6 0 "[ . 1]" 1
251 1 42 LYS H 1 55 ILE MD 6.500 . 6.500 16.958 15.084 19.059 12.559 7 10 [-*****+***] 1
252 1 42 LYS HA 1 43 ARG H 3.800 . 3.800 2.883 2.147 3.576 . 0 0 "[ . 1]" 1
253 1 43 ARG H 1 43 ARG QB 2.800 . 3.500 2.905 2.352 3.302 . 0 0 "[ . 1]" 1
254 1 43 ARG H 1 43 ARG QG 3.200 . 3.900 3.216 2.591 3.950 0.050 9 0 "[ . 1]" 1
255 1 43 ARG HA 1 44 GLY H 3.800 . 3.800 2.484 2.157 2.818 . 0 0 "[ . 1]" 1
256 1 43 ARG QB 1 44 GLY H 6.500 . 7.200 2.536 1.877 3.919 . 0 0 "[ . 1]" 1
257 1 44 GLY H 1 45 ARG H 5.500 . 5.500 3.810 2.620 4.423 . 0 0 "[ . 1]" 1
258 1 44 GLY QA 1 45 ARG H 3.800 . 4.500 2.195 2.094 2.664 . 0 0 "[ . 1]" 1
259 1 45 ARG HA 1 46 THR H 5.000 . 5.000 2.632 2.170 2.827 . 0 0 "[ . 1]" 1
260 1 45 ARG QB 1 46 THR H 5.500 . 6.200 2.165 1.880 3.213 . 0 0 "[ . 1]" 1
261 1 45 ARG QG 1 46 THR H 6.000 . 6.700 3.884 3.308 4.566 . 0 0 "[ . 1]" 1
262 1 46 THR HA 1 47 PHE H 3.800 . 3.800 2.174 2.163 2.186 . 0 0 "[ . 1]" 1
263 1 46 THR HA 1 59 LYS HA 6.000 . 6.000 2.525 2.346 2.700 . 0 0 "[ . 1]" 1
264 1 46 THR HA 1 60 GLY H 6.500 . 6.500 3.083 2.838 3.286 . 0 0 "[ . 1]" 1
265 1 46 THR HG1 1 47 PHE H 3.800 . 4.800 2.713 2.598 2.888 . 0 0 "[ . 1]" 1
266 1 47 PHE H 1 58 ILE H 6.000 . 6.000 4.063 3.809 4.211 . 0 0 "[ . 1]" 1
267 1 47 PHE H 1 59 LYS HA 6.500 . 6.500 3.216 2.990 3.520 . 0 0 "[ . 1]" 1
268 1 47 PHE HA 1 48 ARG H 3.200 . 3.200 2.329 2.230 2.531 . 0 0 "[ . 1]" 1
269 1 47 PHE QB 1 48 ARG H 3.800 . 4.500 2.660 2.140 2.986 . 0 0 "[ . 1]" 1
270 1 47 PHE QD 1 48 ARG H 3.800 . 6.200 4.247 3.640 4.574 . 0 0 "[ . 1]" 1
271 1 47 PHE QD 1 49 VAL QG 6.500 . 9.000 3.625 2.273 4.175 . 0 0 "[ . 1]" 1
272 1 47 PHE QD 1 58 ILE MD 6.500 . 8.900 3.936 2.421 5.398 . 0 0 "[ . 1]" 1
273 1 47 PHE QD 1 58 ILE MG 6.000 . 8.400 3.112 1.786 4.220 . 0 0 "[ . 1]" 1
274 1 47 PHE QE 1 49 VAL QG 6.500 . 8.900 4.383 3.096 5.754 . 0 0 "[ . 1]" 1
275 1 47 PHE QE 1 58 ILE MG 6.500 . 8.900 2.532 1.936 3.321 . 0 0 "[ . 1]" 1
276 1 48 ARG H 1 48 ARG QG 3.800 . 4.500 3.403 2.149 4.159 . 0 0 "[ . 1]" 1
277 1 48 ARG HA 1 49 VAL H 3.200 . 3.200 2.222 2.188 2.243 . 0 0 "[ . 1]" 1
278 1 48 ARG HA 1 57 ARG HA 6.500 . 6.500 2.477 2.360 2.645 . 0 0 "[ . 1]" 1
279 1 48 ARG HA 1 58 ILE H 4.200 . 4.200 2.890 2.546 3.266 . 0 0 "[ . 1]" 1
280 1 48 ARG QB 1 49 VAL H 6.000 . 6.700 3.450 3.245 3.727 . 0 0 "[ . 1]" 1
281 1 48 ARG QG 1 49 VAL H 6.500 . 7.200 3.906 2.937 4.780 . 0 0 "[ . 1]" 1
282 1 49 VAL H 1 49 VAL HB 3.800 . 3.800 3.199 2.603 3.811 0.011 6 0 "[ . 1]" 1
283 1 49 VAL H 1 56 MET H 6.500 . 6.500 3.833 3.717 4.007 . 0 0 "[ . 1]" 1
284 1 49 VAL H 1 57 ARG HA 6.000 . 6.000 3.047 2.851 3.268 . 0 0 "[ . 1]" 1
285 1 49 VAL HA 1 50 TRP H 4.200 . 4.200 2.115 2.087 2.133 . 0 0 "[ . 1]" 1
286 1 49 VAL QG 1 50 TRP H 3.800 . 6.300 2.621 1.953 3.415 . 0 0 "[ . 1]" 1
287 1 50 TRP HA 1 51 TYR H 3.800 . 3.800 2.136 2.121 2.155 . 0 0 "[ . 1]" 1
288 1 50 TRP HA 1 55 ILE HA 6.500 . 6.500 2.588 2.514 2.714 . 0 0 "[ . 1]" 1
289 1 50 TRP HA 1 56 MET H 5.500 . 5.500 3.708 3.480 3.871 . 0 0 "[ . 1]" 1
290 1 50 TRP QB 1 51 TYR H 4.200 . 4.900 3.230 3.143 3.492 . 0 0 "[ . 1]" 1
291 1 50 TRP HE1 1 55 ILE MD 6.500 . 9.000 4.362 3.138 7.598 . 0 0 "[ . 1]" 1
292 1 50 TRP NE1 1 55 ILE MD 5.500 . 5.500 4.621 3.264 7.196 1.696 5 1 "[ + 1]" 1
293 1 51 TYR H 1 55 ILE HA 6.000 . 6.000 3.228 3.078 3.486 . 0 0 "[ . 1]" 1
294 1 51 TYR HA 1 51 TYR QD 4.200 . 6.600 2.688 1.820 3.622 . 0 0 "[ . 1]" 1
295 1 51 TYR HA 1 52 LYS H 6.000 . 6.000 2.497 2.379 2.565 . 0 0 "[ . 1]" 1
296 1 51 TYR QB 1 52 LYS H 3.800 . 4.500 2.611 2.133 3.286 . 0 0 "[ . 1]" 1
297 1 51 TYR QB 1 52 LYS QG 6.500 . 9.000 5.059 3.787 5.865 . 0 0 "[ . 1]" 1
298 1 51 TYR QB 1 54 LYS H 6.500 . 6.500 2.914 2.611 3.887 . 0 0 "[ . 1]" 1
299 1 52 LYS H 1 52 LYS QG 4.200 . 4.900 3.097 1.958 3.867 . 0 0 "[ . 1]" 1
300 1 52 LYS H 1 53 GLY H 6.000 . 6.700 3.461 2.684 3.765 . 0 0 "[ . 1]" 1
301 1 52 LYS HA 1 53 GLY H 3.200 . 3.200 2.672 2.475 3.220 0.020 1 0 "[ . 1]" 1
302 1 52 LYS QB 1 53 GLY H 6.500 . 7.200 3.851 3.509 3.989 . 0 0 "[ . 1]" 1
303 1 53 GLY H 1 54 LYS H 6.500 . 6.500 2.330 1.994 2.891 . 0 0 "[ . 1]" 1
304 1 53 GLY QA 1 54 LYS H 6.000 . 6.700 2.646 2.454 2.787 . 0 0 "[ . 1]" 1
305 1 54 LYS HA 1 55 ILE H 3.800 . 3.800 2.468 2.364 2.659 . 0 0 "[ . 1]" 1
306 1 54 LYS QB 1 55 ILE H 3.800 . 4.500 2.487 2.028 2.939 . 0 0 "[ . 1]" 1
307 1 54 LYS QG 1 55 ILE H 6.000 . 6.400 2.966 1.861 4.344 . 0 0 "[ . 1]" 1
308 1 55 ILE H 1 55 ILE HB 3.800 . 3.800 3.690 2.729 3.820 0.020 10 0 "[ . 1]" 1
309 1 55 ILE H 1 55 ILE HG12 3.800 . 3.800 2.825 2.184 3.805 0.005 9 0 "[ . 1]" 1
310 1 55 ILE H 1 55 ILE HG13 3.800 . 3.800 2.641 1.993 3.900 0.100 10 0 "[ . 1]" 1
311 1 55 ILE H 1 55 ILE MG 4.200 . 4.200 3.045 2.851 3.892 . 0 0 "[ . 1]" 1
312 1 55 ILE HA 1 56 MET H 3.200 . 3.200 2.177 2.156 2.204 . 0 0 "[ . 1]" 1
313 1 55 ILE HB 1 56 MET H 6.500 . 6.500 3.232 2.984 4.014 . 0 0 "[ . 1]" 1
314 1 55 ILE HG12 1 56 MET H 6.500 . 7.500 5.077 4.167 5.493 . 0 0 "[ . 1]" 1
315 1 55 ILE HG13 1 56 MET H 6.500 . 7.500 4.542 4.113 5.105 . 0 0 "[ . 1]" 1
316 1 55 ILE MG 1 56 MET H 5.500 . 5.500 3.733 2.462 3.965 . 0 0 "[ . 1]" 1
317 1 56 MET HA 1 57 ARG H 3.800 . 3.800 2.355 2.269 2.473 . 0 0 "[ . 1]" 1
318 1 56 MET QB 1 57 ARG H 4.200 . 4.900 2.874 2.297 3.400 . 0 0 "[ . 1]" 1
319 1 56 MET QG 1 57 ARG H 3.800 . 4.500 3.207 1.974 4.382 . 0 0 "[ . 1]" 1
320 1 57 ARG H 1 57 ARG QG 3.800 . 4.500 2.942 1.991 4.112 . 0 0 "[ . 1]" 1
321 1 57 ARG HA 1 58 ILE H 3.200 . 3.200 2.183 2.156 2.201 . 0 0 "[ . 1]" 1
322 1 57 ARG QB 1 58 ILE H 4.200 . 4.900 3.211 3.053 3.699 . 0 0 "[ . 1]" 1
323 1 57 ARG QG 1 58 ILE H 6.500 . 7.200 3.935 2.623 4.381 . 0 0 "[ . 1]" 1
324 1 58 ILE H 1 58 ILE HB 4.200 . 4.200 2.916 2.750 3.179 . 0 0 "[ . 1]" 1
325 1 58 ILE H 1 58 ILE MG 3.800 . 3.800 3.156 2.019 3.923 0.123 6 0 "[ . 1]" 1
326 1 58 ILE HA 1 59 LYS H 3.200 . 3.200 2.139 2.130 2.154 . 0 0 "[ . 1]" 1
327 1 58 ILE HB 1 59 LYS H 5.500 . 5.500 4.162 4.099 4.258 . 0 0 "[ . 1]" 1
328 1 58 ILE MD 1 59 LYS H 6.500 . 6.500 4.254 2.413 5.273 . 0 0 "[ . 1]" 1
329 1 58 ILE HG12 1 59 LYS H 6.500 . 9.000 4.687 3.818 5.174 . 0 0 "[ . 1]" 1
330 1 58 ILE HG13 1 59 LYS H 6.500 . 9.000 3.950 2.507 5.489 . 0 0 "[ . 1]" 1
331 1 58 ILE MG 1 59 LYS H 5.000 . 5.000 3.182 2.486 4.016 . 0 0 "[ . 1]" 1
332 1 59 LYS HA 1 60 GLY H 5.000 . 5.000 2.192 2.160 2.257 . 0 0 "[ . 1]" 1
333 1 59 LYS QB 1 60 GLY H 6.500 . 7.200 3.178 2.785 3.745 . 0 0 "[ . 1]" 1
334 1 59 LYS QD 1 60 GLY H 6.500 . 7.200 4.604 3.699 5.334 . 0 0 "[ . 1]" 1
335 1 59 LYS QD 1 61 ASP H 6.000 . 6.700 5.869 4.433 6.703 0.003 10 0 "[ . 1]" 1
336 1 59 LYS QG 1 61 ASP H 6.000 . 6.700 5.363 4.246 6.584 . 0 0 "[ . 1]" 1
337 1 60 GLY QA 1 61 ASP H 4.200 . 4.900 2.162 2.107 2.277 . 0 0 "[ . 1]" 1
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