NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
395244 |
1rpr   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1rpr
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 412
_Distance_constraint_stats_list.Viol_count 188
_Distance_constraint_stats_list.Viol_total 73.981
_Distance_constraint_stats_list.Viol_max 0.322
_Distance_constraint_stats_list.Viol_rms 0.0148
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0018
_Distance_constraint_stats_list.Viol_average_violations_only 0.0394
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details
;
Description of the tags in this list:
* 1 * Administrative tag
* 2 * Administrative tag
* 3 * Administrative tag
* 4 * ID of the restraint list.
* 5 * Number of restraints in list.
* 6 * Number of violated restraints (each model violation is used).
* 7 * Sum of violations in Angstrom.
* 8 * Maximum violation of a restraint without averaging in any way.
* 9 * Rms of violations over all restraints.
* 10 * Average violation over all restraints.
* 11 * Average violation over violated restraints.
This violation is averaged over only those models in which the restraint is violated.
These definitions are from: Doreleijers, et al., J. Mol. Biol. 281, 149-164 (1998).
* 12 * Threshold for reporting violations (in Angstrom) in the last columns of the next table.
* 13 * This tag
Description of the tags in the per residue table below:
* 1 * Chain identifier (can be absent if none defined)
* 2 * Residue number
* 3 * Residue name
* 4 * Maximum violation in ensemble of models (without any averaging)
* 5 * Model number with the maximum violation
* 6 * Number of models with a violation above cutoff
* 7 * List of models (1 character per model) with a violation above cutoff.
An '*' marks a violation above the cutoff. A '+' indicates the largest
violation above the cutoff and a '-' marks the smallest violation over cutoff.
For models 5, 15, 25,... a ' ' is replaced by a '.'.
For models 10, 20, 30,... a ' ' is replaced by a digit starting at 1.
* 8 * Administrative tag
* 9 * Administrative tag
Description of the tags in the per restraint table below:
* 1 * Restraint ID within restraint list.
First node, FIRST member, first atom's:
* 2 * Chain identifier (can be absent if none defined)
* 3 * Residue number
* 4 * Residue name
* 5 * Name of (pseudo-)atom
First node, SECOND member, first atom's:
* 6 * Chain identifier (can be absent if none defined)
* 7 * Residue number
* 8 * Residue name
* 9 * Name of (pseudo-)atom
FIRST node's:
* 10 * Target distance value (Angstrom)
* 11 * Lower bound distance (Angstrom)
* 12 * Upper bound distance (Angstrom)
* 13 * Average distance in ensemble of models
* 14 * Minimum distance in ensemble of models
* 15 * Maximum distance in ensemble of models
* 16 * Maximum violation (without any averaging)
* 17 * Model number with the maximum violation
* 18 * Number of models with a violation above cutoff
* 19 * List of models with a violation above cutoff. See description above.
* 20 * Administrative tag
* 21 * Administrative tag
;
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
1 2 THR 0.201 0.061 10 0 "[ . 1]"
1 3 LYS 0.622 0.217 9 0 "[ . 1]"
1 4 GLN 0.545 0.217 9 0 "[ . 1]"
1 5 GLU 0.415 0.160 5 0 "[ . 1]"
1 6 LYS 0.192 0.160 5 0 "[ . 1]"
1 7 THR 0.100 0.028 6 0 "[ . 1]"
1 8 ALA 0.020 0.013 10 0 "[ . 1]"
1 9 LEU 0.481 0.099 7 0 "[ . 1]"
1 10 ASN 0.066 0.028 6 0 "[ . 1]"
1 11 MET 0.000 0.000 . 0 "[ . 1]"
1 12 ALA 0.054 0.021 6 0 "[ . 1]"
1 13 ARG 0.022 0.011 1 0 "[ . 1]"
1 14 PHE 0.000 0.000 . 0 "[ . 1]"
1 15 ILE 0.008 0.008 10 0 "[ . 1]"
1 16 ARG 0.026 0.016 7 0 "[ . 1]"
1 17 SER 0.000 0.000 . 0 "[ . 1]"
1 18 GLN 0.000 0.000 . 0 "[ . 1]"
1 19 THR 0.412 0.287 10 0 "[ . 1]"
1 20 LEU 0.021 0.014 6 0 "[ . 1]"
1 21 THR 0.043 0.021 6 0 "[ . 1]"
1 22 LEU 0.000 0.000 . 0 "[ . 1]"
1 23 LEU 0.230 0.190 4 0 "[ . 1]"
1 24 GLU 1.003 0.207 8 0 "[ . 1]"
1 25 LYS 1.024 0.207 8 0 "[ . 1]"
1 26 LEU 0.045 0.019 8 0 "[ . 1]"
1 27 ASN 0.499 0.190 4 0 "[ . 1]"
1 28 GLU 0.011 0.011 8 0 "[ . 1]"
1 29 LEU 0.000 0.000 . 0 "[ . 1]"
1 30 ASP 0.186 0.038 8 0 "[ . 1]"
1 31 ALA 0.276 0.075 8 0 "[ . 1]"
1 32 ASP 0.220 0.167 6 0 "[ . 1]"
1 33 GLU 0.336 0.167 6 0 "[ . 1]"
1 34 GLN 0.100 0.075 8 0 "[ . 1]"
1 35 ALA 0.282 0.158 9 0 "[ . 1]"
1 36 ASP 0.113 0.028 4 0 "[ . 1]"
1 37 ILE 0.120 0.027 6 0 "[ . 1]"
1 38 CYS 0.026 0.019 10 0 "[ . 1]"
1 39 GLU 0.006 0.006 2 0 "[ . 1]"
1 40 SER 0.108 0.031 7 0 "[ . 1]"
1 41 LEU 0.285 0.051 1 0 "[ . 1]"
1 42 HIS 0.416 0.051 1 0 "[ . 1]"
1 43 ASP 0.185 0.036 3 0 "[ . 1]"
1 44 HIS 0.000 0.000 . 0 "[ . 1]"
1 45 ALA 0.014 0.008 3 0 "[ . 1]"
1 46 ASP 0.214 0.069 7 0 "[ . 1]"
1 47 GLU 0.026 0.026 10 0 "[ . 1]"
1 48 LEU 0.014 0.008 3 0 "[ . 1]"
1 49 TYR 0.369 0.196 10 0 "[ . 1]"
1 50 ARG 1.177 0.196 10 0 "[ . 1]"
1 51 SER 0.411 0.167 7 0 "[ . 1]"
1 52 CYS 0.486 0.093 2 0 "[ . 1]"
1 53 LEU 0.205 0.049 3 0 "[ . 1]"
1 54 ALA 0.360 0.196 10 0 "[ . 1]"
1 55 ARG 0.942 0.322 7 0 "[ . 1]"
1 56 PHE 1.235 0.322 7 0 "[ . 1]"
1 57 GLY 0.175 0.049 3 0 "[ . 1]"
1 58 ASP 0.002 0.002 10 0 "[ . 1]"
2 18 GLN 0.000 0.000 . 0 "[ . 1]"
2 19 THR 0.000 0.000 . 0 "[ . 1]"
2 22 LEU 0.000 0.000 . 0 "[ . 1]"
2 29 LEU 0.118 0.118 5 0 "[ . 1]"
2 44 HIS 0.000 0.000 . 0 "[ . 1]"
2 48 LEU 0.000 0.000 . 0 "[ . 1]"
2 56 PHE 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 2 THR H 1 5 GLU H 3.800 . 4.500 4.031 3.012 4.516 0.016 1 0 "[ . 1]" 1
2 1 2 THR H 1 5 GLU QB 3.300 . 4.600 3.229 1.953 4.160 0.047 7 0 "[ . 1]" 1
3 1 2 THR H 1 5 GLU QG 3.800 . 5.500 2.918 2.124 3.747 . 0 0 "[ . 1]" 1
4 1 2 THR HA 1 3 LYS H 2.800 . 3.000 2.668 2.318 3.031 0.031 1 0 "[ . 1]" 1
5 1 2 THR HB 1 3 LYS H 3.800 . 4.500 3.072 1.988 3.862 0.012 9 0 "[ . 1]" 1
6 1 2 THR MG 1 3 LYS H 3.800 . 6.000 2.526 1.939 4.333 0.061 10 0 "[ . 1]" 1
7 1 3 LYS H 1 3 LYS QB 2.800 . 4.000 2.490 2.203 2.788 . 0 0 "[ . 1]" 1
8 1 3 LYS H 1 4 GLN H 3.300 . 3.600 2.585 2.001 3.415 . 0 0 "[ . 1]" 1
9 1 3 LYS HA 1 4 GLN H 3.300 . 3.600 3.454 3.371 3.541 . 0 0 "[ . 1]" 1
10 1 3 LYS QB 1 4 GLN H 3.300 . 4.600 2.635 1.783 3.599 0.217 9 0 "[ . 1]" 1
11 1 4 GLN H 1 4 GLN QB 3.300 . 4.600 2.527 2.320 2.734 . 0 0 "[ . 1]" 1
12 1 4 GLN H 1 5 GLU H 3.300 . 3.600 2.722 2.366 3.541 . 0 0 "[ . 1]" 1
13 1 4 GLN HA 1 5 GLU H 3.800 . 4.500 3.306 2.673 3.538 . 0 0 "[ . 1]" 1
14 1 4 GLN HA 1 7 THR H 3.300 . 3.600 3.063 2.583 3.384 . 0 0 "[ . 1]" 1
15 1 4 GLN HA 1 7 THR HB 2.800 . 3.000 2.843 2.583 3.019 0.019 9 0 "[ . 1]" 1
16 1 4 GLN HA 1 8 ALA H 3.800 . 4.500 4.217 3.908 4.513 0.013 10 0 "[ . 1]" 1
17 1 5 GLU H 1 5 GLU QB 3.300 . 4.600 2.461 2.144 2.791 . 0 0 "[ . 1]" 1
18 1 5 GLU H 1 6 LYS H 2.800 . 3.000 2.624 2.266 3.014 0.014 5 0 "[ . 1]" 1
19 1 5 GLU HA 1 6 LYS H 3.800 . 4.500 3.498 3.467 3.556 . 0 0 "[ . 1]" 1
20 1 5 GLU HA 1 8 ALA H 3.800 . 4.500 3.319 2.992 3.925 . 0 0 "[ . 1]" 1
21 1 5 GLU HA 1 8 ALA MB 2.800 . 4.500 2.836 2.361 3.533 . 0 0 "[ . 1]" 1
22 1 5 GLU HA 1 9 LEU H 3.800 . 4.500 4.265 3.894 4.502 0.002 7 0 "[ . 1]" 1
23 1 5 GLU HA 2 29 LEU QD 2.800 . 5.400 2.595 1.882 3.344 0.118 5 0 "[ . 1]" 1
24 1 5 GLU QB 1 6 LYS H 3.300 . 4.600 2.488 1.840 3.284 0.160 5 0 "[ . 1]" 1
25 1 5 GLU QB 1 56 PHE QB 3.300 . 5.600 2.856 1.968 4.404 0.032 1 0 "[ . 1]" 1
26 1 5 GLU QG 1 56 PHE QB 3.800 . 6.500 3.976 2.268 5.014 . 0 0 "[ . 1]" 1
27 1 5 GLU QG 1 56 PHE QD 3.300 . 6.600 3.350 2.092 4.367 . 0 0 "[ . 1]" 1
28 1 5 GLU QG 1 56 PHE QE 3.800 . 7.500 3.546 2.583 5.458 . 0 0 "[ . 1]" 1
29 1 5 GLU O 1 9 LEU H 1.900 . 2.200 2.058 1.862 2.206 0.006 1 0 "[ . 1]" 1
30 1 5 GLU O 1 9 LEU N 2.800 2.700 3.200 2.950 2.726 3.131 . 0 0 "[ . 1]" 1
31 1 6 LYS HA 1 9 LEU H 3.300 . 3.600 3.280 3.007 3.522 . 0 0 "[ . 1]" 1
32 1 6 LYS QB 1 7 THR H 2.800 . 4.000 2.791 2.436 3.652 . 0 0 "[ . 1]" 1
33 1 6 LYS QG 1 10 ASN QD 3.800 . 6.500 4.413 2.672 5.198 . 0 0 "[ . 1]" 1
34 1 7 THR H 1 7 THR HB 2.800 . 3.000 2.689 2.622 2.829 . 0 0 "[ . 1]" 1
35 1 7 THR H 1 8 ALA H 2.800 . 3.000 2.544 2.339 2.768 . 0 0 "[ . 1]" 1
36 1 7 THR HA 1 10 ASN H 3.300 . 3.600 3.332 3.078 3.619 0.019 4 0 "[ . 1]" 1
37 1 7 THR HA 1 10 ASN QB 3.300 . 4.600 2.811 2.226 4.118 . 0 0 "[ . 1]" 1
38 1 7 THR HA 1 10 ASN QD 3.800 . 5.500 2.971 1.972 4.196 0.028 6 0 "[ . 1]" 1
39 1 7 THR HB 1 8 ALA H 2.800 . 3.000 2.685 2.460 3.007 0.007 4 0 "[ . 1]" 1
40 1 7 THR MG 1 8 ALA H 3.300 . 5.100 3.921 3.725 4.148 . 0 0 "[ . 1]" 1
41 1 8 ALA H 1 8 ALA MB 2.800 . 4.500 2.293 2.262 2.339 . 0 0 "[ . 1]" 1
42 1 8 ALA H 1 9 LEU H 2.800 . 3.000 2.560 2.268 2.917 . 0 0 "[ . 1]" 1
43 1 8 ALA HA 1 11 MET QB 3.800 . 5.500 2.853 2.217 4.115 . 0 0 "[ . 1]" 1
44 1 8 ALA MB 1 9 LEU H 2.800 . 4.500 2.504 2.096 2.773 . 0 0 "[ . 1]" 1
45 1 8 ALA MB 1 56 PHE QE 2.800 . 6.500 2.781 2.078 3.650 . 0 0 "[ . 1]" 1
46 1 8 ALA MB 1 56 PHE HZ 3.300 . 5.100 3.095 2.340 4.055 . 0 0 "[ . 1]" 1
47 1 9 LEU H 1 9 LEU QB 2.800 . 4.000 2.242 2.076 2.598 . 0 0 "[ . 1]" 1
48 1 9 LEU H 1 10 ASN H 2.800 . 3.000 2.572 2.389 2.991 . 0 0 "[ . 1]" 1
49 1 9 LEU H 1 56 PHE QD 3.800 . 6.500 4.081 2.730 5.216 . 0 0 "[ . 1]" 1
50 1 9 LEU H 1 56 PHE QE 3.800 . 6.500 3.546 2.814 4.603 . 0 0 "[ . 1]" 1
51 1 9 LEU HA 1 12 ALA H 3.300 . 3.600 3.203 2.531 3.621 0.021 6 0 "[ . 1]" 1
52 1 9 LEU HA 1 12 ALA MB 2.800 . 4.500 2.715 2.067 3.103 . 0 0 "[ . 1]" 1
53 1 9 LEU HA 1 13 ARG H 3.800 . 4.500 4.196 3.974 4.503 0.003 2 0 "[ . 1]" 1
54 1 9 LEU HA 1 49 TYR QD 3.300 . 5.600 3.571 3.254 3.986 . 0 0 "[ . 1]" 1
55 1 9 LEU HA 1 56 PHE QE 3.800 . 6.500 3.895 2.827 4.980 . 0 0 "[ . 1]" 1
56 1 9 LEU QB 1 10 ASN H 2.800 . 4.000 2.684 1.981 3.592 0.019 5 0 "[ . 1]" 1
57 1 9 LEU QB 1 56 PHE QD 3.300 . 6.600 2.924 2.103 3.984 . 0 0 "[ . 1]" 1
58 1 9 LEU QB 1 56 PHE QE 3.800 . 7.500 3.345 2.009 4.853 . 0 0 "[ . 1]" 1
59 1 9 LEU QD 1 49 TYR QD 2.800 . 7.900 2.826 2.202 3.430 . 0 0 "[ . 1]" 1
60 1 9 LEU QD 1 49 TYR QE 2.800 . 7.900 3.073 2.469 4.210 . 0 0 "[ . 1]" 1
61 1 9 LEU QD 1 52 CYS QB 2.800 . 6.900 2.605 1.907 3.824 0.093 2 0 "[ . 1]" 1
62 1 9 LEU QD 1 56 PHE QD 2.800 . 7.900 2.513 2.055 3.260 . 0 0 "[ . 1]" 1
63 1 9 LEU QD 1 56 PHE QE 3.800 . 9.400 3.161 1.901 4.876 0.099 7 0 "[ . 1]" 1
64 1 9 LEU HG 1 49 TYR QD 3.300 . 5.600 3.248 2.008 5.248 . 0 0 "[ . 1]" 1
65 1 9 LEU HG 1 49 TYR QE 3.300 . 5.600 3.116 1.983 5.058 0.017 2 0 "[ . 1]" 1
66 1 9 LEU O 1 13 ARG H 1.900 . 2.200 2.083 1.871 2.211 0.011 1 0 "[ . 1]" 1
67 1 9 LEU O 1 13 ARG N 2.800 2.700 3.200 2.974 2.761 3.152 . 0 0 "[ . 1]" 1
68 1 10 ASN H 1 10 ASN QB 2.800 . 4.000 2.410 2.198 2.688 . 0 0 "[ . 1]" 1
69 1 10 ASN H 1 11 MET H 2.800 . 3.000 2.525 2.341 2.757 . 0 0 "[ . 1]" 1
70 1 10 ASN HA 1 13 ARG H 3.800 . 4.500 3.262 3.005 3.470 . 0 0 "[ . 1]" 1
71 1 10 ASN HA 1 13 ARG HB2 3.300 . 3.600 3.062 2.359 3.579 . 0 0 "[ . 1]" 1
72 1 10 ASN QB 1 10 ASN QD 2.800 . 5.000 2.451 2.216 2.738 . 0 0 "[ . 1]" 1
73 1 11 MET H 1 11 MET QB 2.800 . 4.000 2.414 2.218 2.616 . 0 0 "[ . 1]" 1
74 1 11 MET H 1 12 ALA H 2.800 . 3.000 2.506 2.252 2.683 . 0 0 "[ . 1]" 1
75 1 11 MET H 1 13 ARG H 3.800 . 4.500 3.880 3.699 4.132 . 0 0 "[ . 1]" 1
76 1 11 MET HA 1 12 ALA H 3.300 . 3.600 3.505 3.448 3.551 . 0 0 "[ . 1]" 1
77 1 11 MET HA 1 14 PHE H 3.800 . 4.500 3.070 2.685 3.301 . 0 0 "[ . 1]" 1
78 1 11 MET HA 1 14 PHE QB 3.300 . 4.600 2.659 2.264 3.394 . 0 0 "[ . 1]" 1
79 1 11 MET QB 1 12 ALA H 3.300 . 4.600 2.657 2.339 3.537 . 0 0 "[ . 1]" 1
80 1 12 ALA H 1 12 ALA MB 2.800 . 3.500 2.304 2.285 2.333 . 0 0 "[ . 1]" 1
81 1 12 ALA H 1 13 ARG H 2.800 . 3.000 2.519 2.260 2.697 . 0 0 "[ . 1]" 1
82 1 12 ALA H 2 22 LEU QD 3.800 . 6.900 3.641 2.721 4.895 . 0 0 "[ . 1]" 1
83 1 12 ALA HA 1 13 ARG H 3.800 . 4.500 3.470 3.426 3.531 . 0 0 "[ . 1]" 1
84 1 12 ALA HA 1 15 ILE HB 3.800 . 4.500 3.075 2.642 3.462 . 0 0 "[ . 1]" 1
85 1 12 ALA HA 1 15 ILE MD 3.300 . 5.100 2.866 2.075 4.116 . 0 0 "[ . 1]" 1
86 1 12 ALA HA 1 16 ARG H 3.800 . 4.500 4.354 4.053 4.516 0.016 7 0 "[ . 1]" 1
87 1 12 ALA MB 1 13 ARG H 2.800 . 4.500 2.491 2.205 2.663 . 0 0 "[ . 1]" 1
88 1 12 ALA MB 1 49 TYR HA 2.800 . 4.500 2.952 2.094 3.687 . 0 0 "[ . 1]" 1
89 1 12 ALA MB 1 49 TYR QD 2.800 . 6.500 2.499 2.000 3.201 0.000 6 0 "[ . 1]" 1
90 1 12 ALA O 1 16 ARG H 1.900 . 2.200 2.139 2.018 2.205 0.005 1 0 "[ . 1]" 1
91 1 12 ALA O 1 16 ARG N 2.800 2.700 3.200 3.065 2.934 3.137 . 0 0 "[ . 1]" 1
92 1 13 ARG H 1 13 ARG HB2 3.300 . 3.600 2.499 2.400 2.664 . 0 0 "[ . 1]" 1
93 1 13 ARG H 1 13 ARG HB3 2.800 . 3.000 2.591 2.435 2.758 . 0 0 "[ . 1]" 1
94 1 13 ARG H 1 14 PHE H 2.800 . 3.000 2.540 2.352 2.641 . 0 0 "[ . 1]" 1
95 1 13 ARG H 1 49 TYR QD 3.300 . 5.600 3.029 2.393 3.893 . 0 0 "[ . 1]" 1
96 1 13 ARG H 1 49 TYR QE 3.800 . 6.500 3.774 3.358 4.549 . 0 0 "[ . 1]" 1
97 1 13 ARG HA 1 16 ARG H 3.300 . 3.600 3.266 3.056 3.503 . 0 0 "[ . 1]" 1
98 1 13 ARG HA 1 16 ARG QB 3.300 . 4.600 2.646 2.294 3.020 . 0 0 "[ . 1]" 1
99 1 13 ARG HA 1 49 TYR QD 3.300 . 5.600 3.593 3.098 4.147 . 0 0 "[ . 1]" 1
100 1 13 ARG HB2 1 49 TYR QD 3.800 . 6.500 2.856 2.160 3.498 . 0 0 "[ . 1]" 1
101 1 13 ARG HB3 1 14 PHE H 3.800 . 4.500 2.714 2.391 2.972 . 0 0 "[ . 1]" 1
102 1 13 ARG HB3 1 49 TYR QD 3.300 . 5.600 4.232 3.571 4.934 . 0 0 "[ . 1]" 1
103 1 13 ARG HB3 1 49 TYR QE 2.800 . 5.000 3.680 3.101 4.428 . 0 0 "[ . 1]" 1
104 1 14 PHE H 1 14 PHE QB 2.800 . 4.000 2.434 2.290 2.611 . 0 0 "[ . 1]" 1
105 1 14 PHE H 1 15 ILE H 2.800 . 3.000 2.590 2.479 2.680 . 0 0 "[ . 1]" 1
106 1 14 PHE HA 1 17 SER H 3.800 . 4.500 3.074 2.691 3.471 . 0 0 "[ . 1]" 1
107 1 14 PHE HA 1 17 SER QB 3.300 . 4.600 2.658 2.418 3.025 . 0 0 "[ . 1]" 1
108 1 14 PHE QB 1 15 ILE H 3.800 . 5.500 2.584 2.338 2.911 . 0 0 "[ . 1]" 1
109 1 14 PHE QB 2 18 GLN QE 2.800 . 5.000 3.767 3.637 3.959 . 0 0 "[ . 1]" 1
110 1 14 PHE QD 1 15 ILE H 3.800 . 6.500 3.894 3.165 4.583 . 0 0 "[ . 1]" 1
111 1 14 PHE QD 1 18 GLN H 3.800 . 6.500 4.958 4.322 5.875 . 0 0 "[ . 1]" 1
112 1 15 ILE H 1 15 ILE HB 2.800 . 3.000 2.581 2.465 2.706 . 0 0 "[ . 1]" 1
113 1 15 ILE H 1 16 ARG H 2.800 . 3.000 2.587 2.390 2.671 . 0 0 "[ . 1]" 1
114 1 15 ILE HA 1 16 ARG H 3.800 . 4.500 3.516 3.496 3.543 . 0 0 "[ . 1]" 1
115 1 15 ILE HA 1 18 GLN H 3.300 . 3.600 3.187 3.011 3.458 . 0 0 "[ . 1]" 1
116 1 15 ILE HA 1 18 GLN QB 3.300 . 4.600 2.758 2.337 3.249 . 0 0 "[ . 1]" 1
117 1 15 ILE HA 1 19 THR H 3.800 . 4.500 4.104 3.714 4.508 0.008 10 0 "[ . 1]" 1
118 1 15 ILE HB 1 16 ARG H 3.300 . 3.600 2.570 2.301 2.721 . 0 0 "[ . 1]" 1
119 1 15 ILE MD 2 19 THR H 3.800 . 6.900 3.410 2.835 4.231 . 0 0 "[ . 1]" 1
120 1 15 ILE MD 2 19 THR HA 2.800 . 5.400 2.966 2.205 4.127 . 0 0 "[ . 1]" 1
121 1 15 ILE MD 2 22 LEU H 3.800 . 6.900 4.698 3.619 5.588 . 0 0 "[ . 1]" 1
122 1 15 ILE MG 1 16 ARG H 3.300 . 5.100 3.531 3.306 3.687 . 0 0 "[ . 1]" 1
123 1 16 ARG H 1 16 ARG QB 2.800 . 4.000 2.301 2.256 2.337 . 0 0 "[ . 1]" 1
124 1 16 ARG HA 1 19 THR HB 3.300 . 3.600 2.837 2.544 3.135 . 0 0 "[ . 1]" 1
125 1 16 ARG HA 1 42 HIS HD1 3.300 . 5.600 3.553 2.500 4.494 . 0 0 "[ . 1]" 1
126 1 16 ARG HA 1 45 ALA MB 2.800 . 4.500 2.547 2.095 3.126 . 0 0 "[ . 1]" 1
127 1 16 ARG QB 1 17 SER H 3.300 . 4.600 2.503 2.267 2.725 . 0 0 "[ . 1]" 1
128 1 16 ARG QG 1 42 HIS HA 2.800 . 4.000 3.042 2.330 3.295 . 0 0 "[ . 1]" 1
129 1 16 ARG QG 1 42 HIS HE1 2.800 . 4.000 2.515 2.036 3.402 . 0 0 "[ . 1]" 1
130 1 17 SER H 1 17 SER QB 2.800 . 4.000 2.585 2.524 2.637 . 0 0 "[ . 1]" 1
131 1 17 SER H 1 18 GLN H 2.800 . 3.000 2.682 2.506 2.898 . 0 0 "[ . 1]" 1
132 1 17 SER HA 1 18 GLN H 3.800 . 4.500 3.530 3.484 3.571 . 0 0 "[ . 1]" 1
133 1 17 SER HA 1 20 LEU H 3.300 . 3.600 3.154 2.950 3.338 . 0 0 "[ . 1]" 1
134 1 17 SER HA 1 20 LEU QB 3.300 . 4.600 2.560 2.101 3.005 . 0 0 "[ . 1]" 1
135 1 17 SER HA 1 42 HIS HE1 3.800 . 4.500 3.315 2.475 4.182 . 0 0 "[ . 1]" 1
136 1 18 GLN H 1 18 GLN QB 2.800 . 4.000 2.437 2.227 2.626 . 0 0 "[ . 1]" 1
137 1 18 GLN H 1 19 THR H 3.300 . 3.600 2.547 2.385 2.744 . 0 0 "[ . 1]" 1
138 1 18 GLN HA 1 21 THR H 3.800 . 4.500 3.334 2.975 3.694 . 0 0 "[ . 1]" 1
139 1 18 GLN QB 1 19 THR H 3.800 . 5.500 2.442 2.148 2.686 . 0 0 "[ . 1]" 1
140 1 19 THR H 1 19 THR HB 3.300 . 3.600 2.620 2.454 2.790 . 0 0 "[ . 1]" 1
141 1 19 THR H 1 19 THR HG1 2.800 . 4.500 2.086 1.713 2.245 0.287 10 0 "[ . 1]" 1
142 1 19 THR H 1 20 LEU H 3.300 . 3.600 2.630 2.488 2.762 . 0 0 "[ . 1]" 1
143 1 19 THR H 1 21 THR H 3.800 . 4.500 4.340 4.071 4.521 0.021 6 0 "[ . 1]" 1
144 1 19 THR HA 1 22 LEU H 3.800 . 4.500 3.063 2.928 3.286 . 0 0 "[ . 1]" 1
145 1 19 THR HA 1 22 LEU QB 3.300 . 4.600 2.337 2.025 2.754 . 0 0 "[ . 1]" 1
146 1 19 THR HB 1 20 LEU H 3.800 . 4.500 2.962 2.781 3.120 . 0 0 "[ . 1]" 1
147 1 19 THR HB 1 42 HIS HD1 3.300 . 5.600 2.473 1.982 3.088 0.018 7 0 "[ . 1]" 1
148 1 19 THR MG 1 42 HIS H 3.800 . 6.000 2.843 2.464 3.470 . 0 0 "[ . 1]" 1
149 1 19 THR MG 1 42 HIS HB2 3.300 . 5.100 2.745 2.409 3.414 . 0 0 "[ . 1]" 1
150 1 20 LEU H 1 20 LEU QB 2.800 . 4.000 2.278 2.231 2.326 . 0 0 "[ . 1]" 1
151 1 20 LEU H 1 21 THR H 2.800 . 3.000 2.546 2.367 2.642 . 0 0 "[ . 1]" 1
152 1 20 LEU H 1 42 HIS HD1 3.300 . 5.600 3.400 2.576 4.110 . 0 0 "[ . 1]" 1
153 1 20 LEU HA 1 21 THR H 3.800 . 4.500 3.525 3.500 3.559 . 0 0 "[ . 1]" 1
154 1 20 LEU HA 1 23 LEU H 3.800 . 4.500 3.281 3.117 3.411 . 0 0 "[ . 1]" 1
155 1 20 LEU HA 1 23 LEU QB 3.300 . 4.600 2.737 2.373 2.951 . 0 0 "[ . 1]" 1
156 1 20 LEU HA 1 42 HIS HE1 3.800 . 4.500 3.983 3.506 4.514 0.014 6 0 "[ . 1]" 1
157 1 20 LEU QB 1 21 THR H 2.800 . 4.000 2.212 1.993 2.362 0.007 7 0 "[ . 1]" 1
158 1 20 LEU QB 1 42 HIS HE1 2.800 . 4.000 2.404 1.982 3.100 . 0 0 "[ . 1]" 1
159 1 20 LEU QD 1 23 LEU H 3.800 . 6.900 4.080 3.778 4.286 . 0 0 "[ . 1]" 1
160 1 20 LEU QD 1 42 HIS HD1 3.300 . 8.500 3.409 2.633 4.083 . 0 0 "[ . 1]" 1
161 1 20 LEU QD 1 42 HIS HE1 2.800 . 5.900 2.856 2.188 3.609 . 0 0 "[ . 1]" 1
162 1 21 THR H 1 21 THR HB 2.800 . 3.000 2.751 2.682 2.859 . 0 0 "[ . 1]" 1
163 1 21 THR H 1 22 LEU H 2.800 . 3.000 2.683 2.503 2.806 . 0 0 "[ . 1]" 1
164 1 21 THR HA 1 22 LEU H 3.800 . 4.500 3.479 3.411 3.547 . 0 0 "[ . 1]" 1
165 1 21 THR HA 1 24 GLU H 3.800 . 4.500 3.470 3.203 4.038 . 0 0 "[ . 1]" 1
166 1 21 THR HA 1 24 GLU QB 3.300 . 4.600 3.023 2.381 4.174 . 0 0 "[ . 1]" 1
167 1 21 THR MG 1 22 LEU H 3.300 . 5.100 4.090 3.940 4.226 . 0 0 "[ . 1]" 1
168 1 21 THR MG 1 25 LYS QE 2.800 . 5.500 3.237 2.376 4.021 . 0 0 "[ . 1]" 1
169 1 22 LEU H 1 22 LEU QB 2.800 . 4.000 2.355 2.246 2.597 . 0 0 "[ . 1]" 1
170 1 22 LEU H 1 23 LEU H 2.800 . 3.000 2.428 2.240 2.684 . 0 0 "[ . 1]" 1
171 1 22 LEU HA 1 25 LYS QB 2.800 . 4.000 2.828 2.445 3.104 . 0 0 "[ . 1]" 1
172 1 22 LEU QB 1 23 LEU H 3.300 . 4.600 2.534 2.347 2.832 . 0 0 "[ . 1]" 1
173 1 23 LEU H 1 23 LEU QB 3.300 . 4.600 2.274 2.216 2.323 . 0 0 "[ . 1]" 1
174 1 23 LEU HA 1 26 LEU H 3.800 . 4.500 3.698 3.331 4.108 . 0 0 "[ . 1]" 1
175 1 23 LEU HA 1 26 LEU QB 2.800 . 4.000 2.844 2.602 3.241 . 0 0 "[ . 1]" 1
176 1 23 LEU HA 1 26 LEU QD 2.800 . 5.900 2.801 2.180 3.435 . 0 0 "[ . 1]" 1
177 1 23 LEU HA 1 27 ASN H 3.800 . 4.500 4.193 3.767 4.408 . 0 0 "[ . 1]" 1
178 1 23 LEU QD 1 27 ASN H 3.800 . 6.900 4.214 3.427 4.850 . 0 0 "[ . 1]" 1
179 1 23 LEU QD 1 27 ASN QD 3.300 . 7.500 3.413 1.810 4.725 0.190 4 0 "[ . 1]" 1
180 1 23 LEU QD 1 39 GLU H 2.800 . 5.400 3.177 2.631 3.695 . 0 0 "[ . 1]" 1
181 1 23 LEU QD 1 42 HIS HD1 3.300 . 8.500 4.112 2.959 5.186 . 0 0 "[ . 1]" 1
182 1 23 LEU HG 1 27 ASN QD 3.800 . 5.500 3.786 2.043 4.825 . 0 0 "[ . 1]" 1
183 1 23 LEU O 1 27 ASN H 1.900 . 2.200 2.069 1.960 2.205 0.005 2 0 "[ . 1]" 1
184 1 23 LEU O 1 27 ASN N 2.800 2.700 3.200 2.940 2.766 3.072 . 0 0 "[ . 1]" 1
185 1 24 GLU H 1 24 GLU QB 2.800 . 4.000 2.437 2.159 2.751 . 0 0 "[ . 1]" 1
186 1 24 GLU H 1 25 LYS H 2.800 . 3.000 2.939 2.747 3.026 0.026 8 0 "[ . 1]" 1
187 1 24 GLU HA 1 27 ASN H 3.800 . 4.500 3.604 3.254 3.903 . 0 0 "[ . 1]" 1
188 1 24 GLU HA 1 27 ASN QB 2.800 . 4.000 2.915 2.444 3.248 . 0 0 "[ . 1]" 1
189 1 24 GLU HA 1 27 ASN QD 3.800 . 5.500 4.090 1.984 4.868 0.016 4 0 "[ . 1]" 1
190 1 24 GLU QB 1 25 LYS H 3.300 . 4.600 2.082 1.793 3.080 0.207 8 0 "[ . 1]" 1
191 1 25 LYS H 1 25 LYS QB 3.300 . 4.600 2.560 2.430 2.747 . 0 0 "[ . 1]" 1
192 1 25 LYS H 1 26 LEU H 2.800 . 3.000 2.869 2.614 3.019 0.019 8 0 "[ . 1]" 1
193 1 25 LYS HA 1 28 GLU H 3.300 . 3.600 3.279 3.059 3.611 0.011 8 0 "[ . 1]" 1
194 1 25 LYS HA 1 28 GLU QB 3.300 . 4.600 2.822 2.315 3.536 . 0 0 "[ . 1]" 1
195 1 25 LYS QB 1 26 LEU H 3.800 . 5.500 2.588 2.387 2.892 . 0 0 "[ . 1]" 1
196 1 26 LEU H 1 27 ASN H 2.800 . 3.000 2.531 2.374 2.717 . 0 0 "[ . 1]" 1
197 1 26 LEU HA 1 27 ASN H 3.800 . 4.500 3.487 3.420 3.525 . 0 0 "[ . 1]" 1
198 1 26 LEU HA 1 29 LEU H 3.800 . 4.500 3.309 2.961 3.779 . 0 0 "[ . 1]" 1
199 1 26 LEU HA 1 29 LEU QD 2.800 . 5.900 3.213 2.326 3.829 . 0 0 "[ . 1]" 1
200 1 26 LEU HA 1 31 ALA MB 3.300 . 5.100 2.609 2.226 3.019 . 0 0 "[ . 1]" 1
201 1 26 LEU QB 1 27 ASN H 3.300 . 4.600 2.650 2.446 2.887 . 0 0 "[ . 1]" 1
202 1 26 LEU QB 1 35 ALA HA 3.300 . 4.600 3.007 2.661 3.247 . 0 0 "[ . 1]" 1
203 1 26 LEU QD 1 31 ALA MB 3.300 . 8.000 2.695 2.031 3.280 . 0 0 "[ . 1]" 1
204 1 26 LEU QD 1 35 ALA H 3.800 . 6.900 3.445 2.812 3.981 . 0 0 "[ . 1]" 1
205 1 26 LEU QD 1 35 ALA HA 2.800 . 5.900 2.586 2.089 3.024 . 0 0 "[ . 1]" 1
206 1 26 LEU QD 1 38 CYS QB 2.800 . 6.900 2.263 1.981 2.900 0.019 10 0 "[ . 1]" 1
207 1 26 LEU QD 2 56 PHE QE 3.300 . 8.000 3.364 2.702 3.936 . 0 0 "[ . 1]" 1
208 1 26 LEU QD 2 56 PHE HZ 2.800 . 5.400 2.917 2.187 3.774 . 0 0 "[ . 1]" 1
209 1 27 ASN H 1 27 ASN QB 2.800 . 4.000 2.387 2.250 2.561 . 0 0 "[ . 1]" 1
210 1 27 ASN H 1 28 GLU H 2.800 . 3.000 2.586 2.457 2.883 . 0 0 "[ . 1]" 1
211 1 27 ASN HA 1 28 GLU H 3.800 . 4.500 3.511 3.481 3.599 . 0 0 "[ . 1]" 1
212 1 27 ASN HA 1 30 ASP H 3.800 . 4.500 3.908 3.516 4.221 . 0 0 "[ . 1]" 1
213 1 27 ASN QB 1 28 GLU H 3.300 . 4.600 2.491 2.257 2.845 . 0 0 "[ . 1]" 1
214 1 27 ASN QD 1 35 ALA MB 3.800 . 7.000 3.235 1.842 5.219 0.158 9 0 "[ . 1]" 1
215 1 28 GLU H 1 28 GLU QB 3.300 . 4.600 2.556 2.333 2.867 . 0 0 "[ . 1]" 1
216 1 28 GLU H 1 29 LEU H 2.800 . 3.000 2.606 2.388 2.783 . 0 0 "[ . 1]" 1
217 1 28 GLU HA 1 29 LEU H 3.800 . 4.500 3.484 3.417 3.533 . 0 0 "[ . 1]" 1
218 1 28 GLU HA 1 30 ASP H 3.800 . 4.500 3.539 3.299 3.794 . 0 0 "[ . 1]" 1
219 1 29 LEU H 1 29 LEU QB 2.800 . 4.000 2.389 2.212 2.527 . 0 0 "[ . 1]" 1
220 1 29 LEU H 1 30 ASP H 2.800 . 3.000 2.789 2.555 2.997 . 0 0 "[ . 1]" 1
221 1 29 LEU HA 1 30 ASP H 3.300 . 3.600 2.980 2.835 3.092 . 0 0 "[ . 1]" 1
222 1 29 LEU QB 1 31 ALA H 3.800 . 5.500 3.733 2.843 4.570 . 0 0 "[ . 1]" 1
223 1 29 LEU QD 2 56 PHE QE 2.800 . 7.400 3.102 2.471 3.833 . 0 0 "[ . 1]" 1
224 1 29 LEU QD 2 56 PHE HZ 2.800 . 5.400 2.806 2.216 3.715 . 0 0 "[ . 1]" 1
225 1 30 ASP H 1 30 ASP QB 3.300 . 4.600 3.021 2.861 3.304 . 0 0 "[ . 1]" 1
226 1 30 ASP H 1 31 ALA H 2.800 . 3.000 2.925 2.670 3.038 0.038 8 0 "[ . 1]" 1
227 1 30 ASP HA 1 31 ALA H 2.800 . 3.000 2.606 2.282 3.017 0.017 2 0 "[ . 1]" 1
228 1 31 ALA H 1 31 ALA MB 2.800 . 4.500 2.475 2.305 2.682 . 0 0 "[ . 1]" 1
229 1 31 ALA HA 1 32 ASP H 2.800 . 3.000 2.428 2.100 2.570 . 0 0 "[ . 1]" 1
230 1 31 ALA MB 1 32 ASP H 3.800 . 6.000 3.609 3.184 3.695 . 0 0 "[ . 1]" 1
231 1 31 ALA MB 1 34 GLN H 3.300 . 5.100 3.086 2.739 3.550 . 0 0 "[ . 1]" 1
232 1 31 ALA MB 1 34 GLN QB 3.300 . 6.100 2.117 1.984 2.284 0.016 6 0 "[ . 1]" 1
233 1 31 ALA MB 1 34 GLN QG 3.800 . 7.000 2.698 1.925 3.549 0.075 8 0 "[ . 1]" 1
234 1 31 ALA MB 2 56 PHE QE 2.800 . 6.500 2.526 2.103 3.085 . 0 0 "[ . 1]" 1
235 1 31 ALA MB 2 56 PHE HZ 2.800 . 4.500 2.894 2.099 3.704 . 0 0 "[ . 1]" 1
236 1 32 ASP H 1 32 ASP QB 2.800 . 4.000 2.475 2.305 2.681 . 0 0 "[ . 1]" 1
237 1 32 ASP H 1 33 GLU H 2.800 . 3.000 2.731 2.444 3.017 0.017 10 0 "[ . 1]" 1
238 1 32 ASP HA 1 33 GLU H 3.800 . 4.500 3.506 3.405 3.587 . 0 0 "[ . 1]" 1
239 1 32 ASP HA 1 35 ALA H 3.300 . 3.600 3.131 2.710 3.528 . 0 0 "[ . 1]" 1
240 1 32 ASP HA 1 35 ALA MB 2.800 . 4.500 2.313 1.976 2.649 0.024 7 0 "[ . 1]" 1
241 1 32 ASP HA 1 36 ASP H 3.800 . 4.500 4.116 3.892 4.278 . 0 0 "[ . 1]" 1
242 1 32 ASP QB 1 33 GLU H 2.800 . 4.000 2.693 1.833 3.317 0.167 6 0 "[ . 1]" 1
243 1 32 ASP O 1 36 ASP H 1.900 . 2.200 1.987 1.911 2.209 0.009 4 0 "[ . 1]" 1
244 1 32 ASP O 1 36 ASP N 2.800 2.700 3.200 2.906 2.727 3.151 . 0 0 "[ . 1]" 1
245 1 33 GLU H 1 33 GLU QB 2.800 . 4.000 2.688 2.015 3.030 . 0 0 "[ . 1]" 1
246 1 33 GLU H 1 34 GLN H 2.800 . 3.000 2.719 2.441 3.009 0.009 10 0 "[ . 1]" 1
247 1 33 GLU HA 1 36 ASP H 3.300 . 3.600 3.437 2.963 3.628 0.028 4 0 "[ . 1]" 1
248 1 33 GLU HA 1 36 ASP QB 3.300 . 4.600 3.164 2.683 3.488 . 0 0 "[ . 1]" 1
249 1 33 GLU HA 1 37 ILE H 3.800 . 4.500 4.346 4.128 4.508 0.008 5 0 "[ . 1]" 1
250 1 33 GLU QB 1 34 GLN H 3.300 . 4.600 2.809 2.134 3.492 . 0 0 "[ . 1]" 1
251 1 33 GLU QB 1 34 GLN QE 3.300 . 5.600 3.260 2.113 4.262 . 0 0 "[ . 1]" 1
252 1 33 GLU O 1 37 ILE H 1.900 . 2.200 2.198 2.139 2.213 0.013 1 0 "[ . 1]" 1
253 1 33 GLU O 1 37 ILE N 2.800 2.700 3.200 3.172 3.117 3.197 . 0 0 "[ . 1]" 1
254 1 34 GLN H 1 34 GLN QB 3.300 . 4.600 2.526 2.399 2.705 . 0 0 "[ . 1]" 1
255 1 34 GLN H 1 35 ALA H 2.800 . 3.000 2.489 2.315 2.671 . 0 0 "[ . 1]" 1
256 1 34 GLN HA 1 35 ALA H 3.800 . 4.500 3.449 3.389 3.521 . 0 0 "[ . 1]" 1
257 1 34 GLN HA 1 37 ILE H 3.800 . 4.500 3.344 2.921 3.684 . 0 0 "[ . 1]" 1
258 1 34 GLN HA 1 37 ILE HB 3.300 . 3.600 2.623 2.091 3.054 . 0 0 "[ . 1]" 1
259 1 34 GLN QB 1 35 ALA H 3.800 . 5.500 2.872 2.513 3.105 . 0 0 "[ . 1]" 1
260 1 35 ALA H 1 35 ALA MB 2.800 . 4.500 2.338 2.292 2.364 . 0 0 "[ . 1]" 1
261 1 35 ALA H 1 36 ASP H 2.800 . 3.000 2.571 2.415 2.703 . 0 0 "[ . 1]" 1
262 1 35 ALA HA 1 36 ASP H 3.800 . 4.500 3.552 3.509 3.580 . 0 0 "[ . 1]" 1
263 1 35 ALA HA 1 38 CYS H 3.300 . 3.600 3.240 3.007 3.431 . 0 0 "[ . 1]" 1
264 1 35 ALA HA 1 38 CYS QB 3.300 . 4.600 2.310 2.102 2.539 . 0 0 "[ . 1]" 1
265 1 35 ALA HA 1 39 GLU H 3.800 . 4.500 4.170 4.056 4.244 . 0 0 "[ . 1]" 1
266 1 35 ALA MB 1 36 ASP H 2.800 . 4.500 2.400 2.126 2.707 . 0 0 "[ . 1]" 1
267 1 35 ALA MB 1 39 GLU H 3.800 . 6.000 4.497 4.381 4.545 . 0 0 "[ . 1]" 1
268 1 35 ALA O 1 39 GLU H 1.900 . 2.200 1.967 1.866 2.033 . 0 0 "[ . 1]" 1
269 1 35 ALA O 1 39 GLU N 2.800 2.700 3.200 2.794 2.694 2.934 0.006 2 0 "[ . 1]" 1
270 1 36 ASP H 1 36 ASP QB 2.800 . 4.000 2.429 2.331 2.615 . 0 0 "[ . 1]" 1
271 1 36 ASP H 1 37 ILE H 3.300 . 3.600 2.781 2.602 2.943 . 0 0 "[ . 1]" 1
272 1 36 ASP H 1 38 CYS H 3.800 . 4.500 3.823 3.639 4.053 . 0 0 "[ . 1]" 1
273 1 36 ASP HA 1 37 ILE H 3.800 . 4.500 3.496 3.452 3.523 . 0 0 "[ . 1]" 1
274 1 36 ASP HA 1 39 GLU H 3.300 . 3.600 3.289 3.095 3.536 . 0 0 "[ . 1]" 1
275 1 36 ASP HA 1 39 GLU QB 2.800 . 4.000 3.012 2.743 3.217 . 0 0 "[ . 1]" 1
276 1 36 ASP QB 1 37 ILE H 3.300 . 4.600 2.191 1.973 2.323 0.027 6 0 "[ . 1]" 1
277 1 37 ILE H 1 37 ILE HB 2.800 . 3.000 2.567 2.328 2.667 . 0 0 "[ . 1]" 1
278 1 37 ILE H 1 38 CYS H 2.800 . 3.000 2.651 2.501 2.808 . 0 0 "[ . 1]" 1
279 1 37 ILE H 1 39 GLU H 3.800 . 4.500 4.181 3.988 4.442 . 0 0 "[ . 1]" 1
280 1 37 ILE HA 1 38 CYS H 3.800 . 4.500 3.487 3.462 3.525 . 0 0 "[ . 1]" 1
281 1 37 ILE HA 1 40 SER H 3.300 . 3.600 3.450 2.953 3.609 0.009 5 0 "[ . 1]" 1
282 1 37 ILE HA 1 41 LEU H 3.800 . 4.500 4.066 3.757 4.360 . 0 0 "[ . 1]" 1
283 1 37 ILE HB 1 38 CYS H 2.800 . 3.000 2.757 2.614 3.007 0.007 6 0 "[ . 1]" 1
284 1 37 ILE MG 1 38 CYS H 2.800 . 4.500 3.655 3.422 3.724 . 0 0 "[ . 1]" 1
285 1 37 ILE MG 2 44 HIS HD1 2.800 . 6.500 4.085 2.388 5.042 . 0 0 "[ . 1]" 1
286 1 37 ILE MG 2 48 LEU H 3.300 . 5.100 3.661 2.707 4.227 . 0 0 "[ . 1]" 1
287 1 37 ILE O 1 41 LEU H 1.900 . 2.200 2.030 1.936 2.097 . 0 0 "[ . 1]" 1
288 1 37 ILE O 1 41 LEU N 2.800 2.700 3.200 2.822 2.722 2.924 . 0 0 "[ . 1]" 1
289 1 38 CYS H 1 38 CYS QB 2.800 . 4.000 2.309 2.260 2.388 . 0 0 "[ . 1]" 1
290 1 38 CYS H 1 39 GLU H 2.800 . 3.000 2.596 2.528 2.669 . 0 0 "[ . 1]" 1
291 1 38 CYS H 2 48 LEU QD 3.800 . 6.900 3.034 2.649 3.637 . 0 0 "[ . 1]" 1
292 1 38 CYS HA 1 41 LEU H 3.300 . 3.600 3.193 3.007 3.515 . 0 0 "[ . 1]" 1
293 1 38 CYS HA 1 41 LEU HB2 3.800 . 4.500 2.883 2.535 3.265 . 0 0 "[ . 1]" 1
294 1 38 CYS HA 1 42 HIS H 3.800 . 4.500 3.889 3.711 4.189 . 0 0 "[ . 1]" 1
295 1 38 CYS QB 1 39 GLU H 3.300 . 4.600 2.715 2.448 2.878 . 0 0 "[ . 1]" 1
296 1 39 GLU H 1 39 GLU QB 2.800 . 4.000 2.408 2.280 2.518 . 0 0 "[ . 1]" 1
297 1 39 GLU H 1 40 SER H 2.800 . 3.000 2.470 2.272 2.621 . 0 0 "[ . 1]" 1
298 1 39 GLU H 1 41 LEU H 3.800 . 4.500 3.672 3.491 3.824 . 0 0 "[ . 1]" 1
299 1 39 GLU HA 1 40 SER H 3.300 . 3.600 3.509 3.489 3.550 . 0 0 "[ . 1]" 1
300 1 39 GLU HA 1 42 HIS HB2 3.300 . 3.600 2.360 2.082 2.871 . 0 0 "[ . 1]" 1
301 1 39 GLU QB 1 40 SER H 3.300 . 4.600 2.399 2.018 2.654 . 0 0 "[ . 1]" 1
302 1 40 SER H 1 40 SER QB 2.800 . 4.000 2.529 2.456 2.642 . 0 0 "[ . 1]" 1
303 1 40 SER H 1 41 LEU H 2.800 . 3.000 2.584 2.469 2.740 . 0 0 "[ . 1]" 1
304 1 40 SER H 1 42 HIS H 3.800 . 4.500 3.885 3.754 4.085 . 0 0 "[ . 1]" 1
305 1 40 SER HA 1 41 LEU H 3.800 . 4.500 3.477 3.463 3.495 . 0 0 "[ . 1]" 1
306 1 40 SER HA 1 43 ASP H 3.300 . 3.600 3.529 3.351 3.631 0.031 7 0 "[ . 1]" 1
307 1 40 SER QB 1 41 LEU H 3.300 . 4.600 2.780 2.669 3.316 . 0 0 "[ . 1]" 1
308 1 41 LEU H 1 41 LEU HB2 3.300 . 3.600 2.460 2.333 2.554 . 0 0 "[ . 1]" 1
309 1 41 LEU H 1 41 LEU HB3 2.800 . 3.000 2.620 2.539 2.703 . 0 0 "[ . 1]" 1
310 1 41 LEU H 1 42 HIS H 3.300 . 3.600 2.279 2.221 2.362 . 0 0 "[ . 1]" 1
311 1 41 LEU HA 1 42 HIS H 3.800 . 4.500 3.409 3.368 3.461 . 0 0 "[ . 1]" 1
312 1 41 LEU HA 1 44 HIS H 3.300 . 3.600 3.356 2.925 3.555 . 0 0 "[ . 1]" 1
313 1 41 LEU HA 1 44 HIS QB 3.300 . 4.600 2.346 2.046 2.538 . 0 0 "[ . 1]" 1
314 1 41 LEU HB2 1 42 HIS H 3.300 . 3.600 3.628 3.605 3.651 0.051 1 0 "[ . 1]" 1
315 1 41 LEU HB3 1 42 HIS H 3.800 . 4.500 2.558 2.389 2.697 . 0 0 "[ . 1]" 1
316 1 41 LEU QD 1 42 HIS H 3.800 . 6.900 3.941 3.663 4.104 . 0 0 "[ . 1]" 1
317 1 42 HIS H 1 42 HIS HB2 3.300 . 3.600 2.406 2.193 2.516 . 0 0 "[ . 1]" 1
318 1 42 HIS H 1 42 HIS HB3 3.300 . 3.600 2.738 2.523 3.080 . 0 0 "[ . 1]" 1
319 1 42 HIS H 1 43 ASP H 3.300 . 3.600 2.799 2.627 2.999 . 0 0 "[ . 1]" 1
320 1 42 HIS HA 1 42 HIS HD1 3.800 . 6.500 2.696 2.135 3.198 . 0 0 "[ . 1]" 1
321 1 42 HIS HA 1 45 ALA H 3.800 . 4.500 3.749 3.336 4.204 . 0 0 "[ . 1]" 1
322 1 42 HIS HA 1 45 ALA MB 3.300 . 5.100 3.030 2.620 3.543 . 0 0 "[ . 1]" 1
323 1 42 HIS HB2 1 42 HIS HD1 3.300 . 5.600 2.753 2.508 2.930 . 0 0 "[ . 1]" 1
324 1 42 HIS HB2 1 43 ASP H 3.300 . 3.600 3.561 3.265 3.636 0.036 3 0 "[ . 1]" 1
325 1 42 HIS HD1 1 43 ASP HA 3.800 . 6.500 4.039 3.059 4.702 . 0 0 "[ . 1]" 1
326 1 43 ASP H 1 43 ASP QB 2.800 . 4.000 2.383 2.320 2.426 . 0 0 "[ . 1]" 1
327 1 43 ASP HA 1 44 HIS H 3.800 . 4.500 3.488 3.442 3.548 . 0 0 "[ . 1]" 1
328 1 43 ASP HA 1 46 ASP H 3.800 . 4.500 2.951 2.656 3.411 . 0 0 "[ . 1]" 1
329 1 43 ASP QB 1 44 HIS H 3.300 . 4.600 2.670 2.134 3.041 . 0 0 "[ . 1]" 1
330 1 44 HIS H 1 44 HIS QB 2.800 . 4.000 2.333 2.265 2.419 . 0 0 "[ . 1]" 1
331 1 44 HIS H 1 45 ALA H 2.800 . 3.000 2.529 2.404 2.778 . 0 0 "[ . 1]" 1
332 1 44 HIS HA 1 45 ALA H 3.800 . 4.500 3.468 3.413 3.509 . 0 0 "[ . 1]" 1
333 1 44 HIS HA 1 47 GLU H 3.300 . 3.600 2.990 2.540 3.281 . 0 0 "[ . 1]" 1
334 1 44 HIS HA 1 47 GLU QB 3.300 . 4.600 2.697 2.205 3.458 . 0 0 "[ . 1]" 1
335 1 44 HIS QB 1 45 ALA H 3.300 . 4.600 2.682 2.418 2.983 . 0 0 "[ . 1]" 1
336 1 45 ALA H 1 45 ALA MB 2.800 . 4.500 2.314 2.290 2.362 . 0 0 "[ . 1]" 1
337 1 45 ALA H 1 46 ASP H 2.800 . 3.000 2.323 2.184 2.502 . 0 0 "[ . 1]" 1
338 1 45 ALA HA 1 48 LEU H 3.300 . 3.600 3.390 2.906 3.608 0.008 3 0 "[ . 1]" 1
339 1 45 ALA MB 1 46 ASP H 2.800 . 4.500 2.640 2.504 2.976 . 0 0 "[ . 1]" 1
340 1 46 ASP H 1 46 ASP QB 2.800 . 4.000 2.324 2.219 2.383 . 0 0 "[ . 1]" 1
341 1 46 ASP H 1 47 GLU H 2.800 . 3.000 2.430 2.244 2.633 . 0 0 "[ . 1]" 1
342 1 46 ASP HA 1 49 TYR QB 2.800 . 4.000 2.209 1.986 2.567 0.014 9 0 "[ . 1]" 1
343 1 46 ASP HA 1 49 TYR QD 3.300 . 5.600 3.848 2.568 4.346 . 0 0 "[ . 1]" 1
344 1 46 ASP HA 1 50 ARG H 3.800 . 4.500 3.961 3.344 4.511 0.011 7 0 "[ . 1]" 1
345 1 46 ASP QB 1 47 GLU H 3.300 . 4.600 2.916 2.699 3.155 . 0 0 "[ . 1]" 1
346 1 46 ASP O 1 50 ARG H 1.900 . 2.200 1.962 1.805 2.228 0.028 7 0 "[ . 1]" 1
347 1 46 ASP O 1 50 ARG N 2.800 2.700 3.200 2.731 2.631 2.930 0.069 7 0 "[ . 1]" 1
348 1 47 GLU H 1 47 GLU QB 2.800 . 4.000 2.362 2.132 2.577 . 0 0 "[ . 1]" 1
349 1 47 GLU H 1 48 LEU H 2.800 . 3.000 2.446 2.251 2.719 . 0 0 "[ . 1]" 1
350 1 47 GLU HA 1 50 ARG H 3.800 . 4.500 3.294 2.706 3.976 . 0 0 "[ . 1]" 1
351 1 47 GLU HA 1 50 ARG QB 3.300 . 4.600 2.809 1.974 4.116 0.026 10 0 "[ . 1]" 1
352 1 47 GLU QB 1 48 LEU H 3.300 . 4.600 2.535 2.303 2.741 . 0 0 "[ . 1]" 1
353 1 48 LEU H 1 48 LEU QB 2.800 . 4.000 2.398 2.217 2.673 . 0 0 "[ . 1]" 1
354 1 48 LEU H 1 49 TYR H 2.800 . 3.000 2.573 2.390 2.792 . 0 0 "[ . 1]" 1
355 1 48 LEU HA 1 49 TYR H 3.800 . 4.500 3.320 3.075 3.507 . 0 0 "[ . 1]" 1
356 1 48 LEU QB 1 49 TYR H 3.300 . 4.600 3.126 2.337 3.777 . 0 0 "[ . 1]" 1
357 1 49 TYR H 1 49 TYR QB 2.800 . 4.000 2.343 2.218 2.544 . 0 0 "[ . 1]" 1
358 1 49 TYR HA 1 49 TYR QD 2.800 . 5.000 2.624 2.208 3.105 . 0 0 "[ . 1]" 1
359 1 49 TYR HA 1 52 CYS QB 3.300 . 4.600 3.238 2.550 3.929 . 0 0 "[ . 1]" 1
360 1 49 TYR QB 1 49 TYR QD 2.800 . 6.000 2.150 2.136 2.159 . 0 0 "[ . 1]" 1
361 1 49 TYR QB 1 50 ARG H 3.300 . 4.600 2.430 1.804 3.306 0.196 10 0 "[ . 1]" 1
362 1 49 TYR QD 1 50 ARG H 3.300 . 5.600 3.417 1.913 4.197 0.087 10 0 "[ . 1]" 1
363 1 49 TYR QD 1 50 ARG HA 3.800 . 6.500 3.603 2.854 4.247 . 0 0 "[ . 1]" 1
364 1 49 TYR QD 1 50 ARG QG 3.300 . 6.600 3.919 2.775 4.909 . 0 0 "[ . 1]" 1
365 1 49 TYR QD 1 53 LEU QD 3.300 . 8.500 3.900 2.693 4.799 . 0 0 "[ . 1]" 1
366 1 49 TYR QE 1 53 LEU QD 2.800 . 7.900 3.239 2.379 4.497 . 0 0 "[ . 1]" 1
367 1 50 ARG H 1 50 ARG QB 2.800 . 4.000 2.344 2.090 2.477 . 0 0 "[ . 1]" 1
368 1 50 ARG HA 1 53 LEU H 3.300 . 3.600 3.409 3.124 3.628 0.028 10 0 "[ . 1]" 1
369 1 50 ARG HA 1 53 LEU QB 3.300 . 4.600 2.668 2.144 3.110 . 0 0 "[ . 1]" 1
370 1 50 ARG HA 1 54 ALA H 3.800 . 4.500 4.416 4.255 4.536 0.036 10 0 "[ . 1]" 1
371 1 50 ARG QB 1 51 SER H 2.800 . 4.000 2.284 1.833 3.426 0.167 7 0 "[ . 1]" 1
372 1 50 ARG O 1 54 ALA H 1.900 . 2.200 2.141 1.972 2.225 0.025 10 0 "[ . 1]" 1
373 1 50 ARG O 1 54 ALA N 2.800 2.700 3.200 2.952 2.756 3.142 . 0 0 "[ . 1]" 1
374 1 51 SER H 1 51 SER QB 2.800 . 4.000 2.543 2.407 2.696 . 0 0 "[ . 1]" 1
375 1 51 SER HA 1 52 CYS H 3.300 . 3.600 3.519 3.453 3.592 . 0 0 "[ . 1]" 1
376 1 51 SER HA 1 54 ALA H 3.800 . 4.500 3.294 2.735 3.650 . 0 0 "[ . 1]" 1
377 1 52 CYS H 1 52 CYS QB 2.800 . 4.000 2.460 2.344 2.585 . 0 0 "[ . 1]" 1
378 1 52 CYS HA 1 53 LEU H 3.800 . 4.500 3.523 3.441 3.581 . 0 0 "[ . 1]" 1
379 1 52 CYS HA 1 55 ARG H 3.300 . 3.600 3.439 2.967 3.610 0.010 5 0 "[ . 1]" 1
380 1 52 CYS HA 1 55 ARG QB 3.300 . 4.600 3.572 2.576 4.207 . 0 0 "[ . 1]" 1
381 1 52 CYS HA 1 56 PHE H 3.800 . 4.500 3.927 3.441 4.501 0.001 5 0 "[ . 1]" 1
382 1 52 CYS QB 1 53 LEU H 3.800 . 5.500 2.716 2.323 3.526 . 0 0 "[ . 1]" 1
383 1 52 CYS QB 1 56 PHE QD 3.300 . 6.600 3.457 2.152 5.036 . 0 0 "[ . 1]" 1
384 1 52 CYS QB 1 56 PHE QE 3.300 . 6.600 3.474 2.151 5.452 . 0 0 "[ . 1]" 1
385 1 52 CYS O 1 56 PHE H 1.900 . 2.200 2.023 1.811 2.226 0.026 9 0 "[ . 1]" 1
386 1 52 CYS O 1 56 PHE N 2.800 2.700 3.200 2.726 2.624 2.885 0.076 7 0 "[ . 1]" 1
387 1 53 LEU H 1 53 LEU QB 2.800 . 4.000 2.292 2.265 2.330 . 0 0 "[ . 1]" 1
388 1 53 LEU H 1 54 ALA H 2.800 . 3.000 2.559 2.176 2.833 . 0 0 "[ . 1]" 1
389 1 53 LEU HA 1 54 ALA H 3.800 . 4.500 3.448 3.384 3.497 . 0 0 "[ . 1]" 1
390 1 53 LEU HA 1 56 PHE H 3.800 . 4.500 3.437 2.693 4.210 . 0 0 "[ . 1]" 1
391 1 53 LEU HA 1 57 GLY H 3.300 . 3.600 3.602 3.511 3.649 0.049 3 0 "[ . 1]" 1
392 1 53 LEU QB 1 54 ALA H 3.300 . 4.600 2.795 2.540 2.971 . 0 0 "[ . 1]" 1
393 1 53 LEU QD 1 57 GLY H 3.800 . 6.900 3.805 2.961 4.776 . 0 0 "[ . 1]" 1
394 1 54 ALA H 1 54 ALA MB 2.800 . 4.500 2.320 2.284 2.338 . 0 0 "[ . 1]" 1
395 1 54 ALA HA 1 55 ARG H 3.800 . 4.500 3.498 3.339 3.593 . 0 0 "[ . 1]" 1
396 1 54 ALA MB 1 55 ARG H 2.800 . 4.500 2.401 1.804 3.023 0.196 10 0 "[ . 1]" 1
397 1 54 ALA MB 1 57 GLY H 3.800 . 6.000 4.828 4.400 5.047 . 0 0 "[ . 1]" 1
398 1 55 ARG H 1 55 ARG QB 2.800 . 4.000 2.394 2.264 2.549 . 0 0 "[ . 1]" 1
399 1 55 ARG H 1 56 PHE H 2.800 . 3.000 2.335 1.983 2.596 0.017 6 0 "[ . 1]" 1
400 1 55 ARG HA 1 56 PHE H 3.800 . 4.500 3.440 3.331 3.528 . 0 0 "[ . 1]" 1
401 1 55 ARG QB 1 56 PHE H 3.300 . 4.600 2.453 1.678 3.569 0.322 7 0 "[ . 1]" 1
402 1 55 ARG QG 1 56 PHE QD 3.300 . 6.600 4.042 2.236 5.310 . 0 0 "[ . 1]" 1
403 1 56 PHE H 1 56 PHE QB 3.300 . 4.600 2.736 2.414 3.327 . 0 0 "[ . 1]" 1
404 1 56 PHE H 1 57 GLY H 2.800 . 3.000 2.439 2.000 3.019 0.019 2 0 "[ . 1]" 1
405 1 56 PHE HA 1 56 PHE QD 2.800 . 5.000 2.200 2.037 2.477 . 0 0 "[ . 1]" 1
406 1 56 PHE HA 1 56 PHE QE 3.800 . 6.500 4.330 4.079 4.493 . 0 0 "[ . 1]" 1
407 1 56 PHE HA 1 57 GLY H 3.800 . 4.500 3.011 2.243 3.417 . 0 0 "[ . 1]" 1
408 1 56 PHE QB 1 56 PHE QE 3.800 . 7.500 3.974 3.954 4.006 . 0 0 "[ . 1]" 1
409 1 56 PHE QB 1 57 GLY H 3.800 . 5.500 3.464 2.705 4.000 . 0 0 "[ . 1]" 1
410 1 57 GLY H 1 58 ASP H 3.800 . 4.500 3.336 1.998 4.485 0.002 10 0 "[ . 1]" 1
411 1 57 GLY QA 1 58 ASP H 3.800 . 5.500 2.436 2.000 2.873 0.000 9 0 "[ . 1]" 1
412 1 58 ASP H 1 58 ASP QB 3.300 . 4.600 2.896 2.530 3.291 . 0 0 "[ . 1]" 1
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