Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
444356 | 2khf RC | 16239 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2khf
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 375
_Distance_constraint_stats_list.Viol_count 602
_Distance_constraint_stats_list.Viol_total 216.701
_Distance_constraint_stats_list.Viol_max 0.186
_Distance_constraint_stats_list.Viol_rms 0.0080
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0014
_Distance_constraint_stats_list.Viol_average_violations_only 0.0180
_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 . 2]"
1 2 ALA 0.585 0.141 7 0 "[ . 1 . 2]"
1 3 TRP 1.259 0.141 7 0 "[ . 1 . 2]"
1 4 LYS 0.711 0.083 18 0 "[ . 1 . 2]"
1 5 ASN 1.058 0.083 18 0 "[ . 1 . 2]"
1 6 PHE 1.514 0.045 16 0 "[ . 1 . 2]"
1 7 TRP 1.133 0.048 11 0 "[ . 1 . 2]"
1 8 SER 1.025 0.052 2 0 "[ . 1 . 2]"
1 9 SER 0.948 0.064 14 0 "[ . 1 . 2]"
1 10 LEU 0.917 0.050 16 0 "[ . 1 . 2]"
1 11 ARG 1.978 0.142 15 0 "[ . 1 . 2]"
1 12 LYS 1.444 0.142 15 0 "[ . 1 . 2]"
1 13 GLY 0.065 0.028 15 0 "[ . 1 . 2]"
1 14 PHE 0.095 0.070 20 0 "[ . 1 . 2]"
1 15 TYR 0.071 0.023 14 0 "[ . 1 . 2]"
1 16 ASP 0.016 0.006 20 0 "[ . 1 . 2]"
1 17 GLY 0.003 0.002 1 0 "[ . 1 . 2]"
1 18 GLU 0.285 0.186 20 0 "[ . 1 . 2]"
1 19 ALA 0.505 0.186 20 0 "[ . 1 . 2]"
1 20 GLY 0.372 0.045 20 0 "[ . 1 . 2]"
1 21 ARG 0.342 0.089 18 0 "[ . 1 . 2]"
1 22 ALA 1.259 0.168 19 0 "[ . 1 . 2]"
1 23 ILE 1.078 0.168 19 0 "[ . 1 . 2]"
1 24 ARG 2.024 0.143 19 0 "[ . 1 . 2]"
1 25 ARG 0.045 0.013 18 0 "[ . 1 . 2]"
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 ALA H . . 2.410 2.231 2.111 2.408 . 0 0 "[ . 1 . 2]" 1
2 1 1 GLY QA 1 2 ALA HA . . 4.220 4.056 3.942 4.168 . 0 0 "[ . 1 . 2]" 1
3 1 1 GLY QA 1 3 TRP H . . 3.800 3.396 2.913 3.774 . 0 0 "[ . 1 . 2]" 1
4 1 2 ALA H 1 2 ALA HA . . 2.910 2.809 2.800 2.837 . 0 0 "[ . 1 . 2]" 1
5 1 2 ALA H 1 2 ALA MB . . 3.020 2.649 2.184 2.914 . 0 0 "[ . 1 . 2]" 1
6 1 2 ALA H 1 3 TRP H . . 3.460 2.163 1.893 2.645 . 0 0 "[ . 1 . 2]" 1
7 1 2 ALA H 1 4 LYS H . . 4.510 3.401 2.716 4.539 0.029 7 0 "[ . 1 . 2]" 1
8 1 2 ALA HA 1 3 TRP H . . 4.000 3.475 3.368 3.541 . 0 0 "[ . 1 . 2]" 1
9 1 2 ALA HA 1 3 TRP HA . . 5.330 4.861 4.789 4.896 . 0 0 "[ . 1 . 2]" 1
10 1 2 ALA HA 1 5 ASN HD21 . . 3.760 2.035 1.941 2.381 . 0 0 "[ . 1 . 2]" 1
11 1 2 ALA HA 1 5 ASN HD22 . . 3.160 3.133 2.855 3.177 0.017 18 0 "[ . 1 . 2]" 1
12 1 2 ALA MB 1 3 TRP H . . 3.940 2.827 2.573 3.112 . 0 0 "[ . 1 . 2]" 1
13 1 2 ALA MB 1 3 TRP QB . . 4.450 4.267 3.904 4.591 0.141 7 0 "[ . 1 . 2]" 1
14 1 2 ALA MB 1 3 TRP HD1 . . 4.810 4.438 4.112 4.827 0.017 7 0 "[ . 1 . 2]" 1
15 1 2 ALA MB 1 5 ASN H . . 4.580 4.368 4.071 4.595 0.015 20 0 "[ . 1 . 2]" 1
16 1 2 ALA MB 1 5 ASN QB . . 4.140 3.861 3.334 4.152 0.012 14 0 "[ . 1 . 2]" 1
17 1 2 ALA MB 1 5 ASN HD21 . . 5.500 3.382 2.706 3.689 . 0 0 "[ . 1 . 2]" 1
18 1 2 ALA MB 1 5 ASN HD22 . . 4.950 4.410 3.863 4.617 . 0 0 "[ . 1 . 2]" 1
19 1 2 ALA MB 1 6 PHE H . . 5.480 4.486 4.194 4.741 . 0 0 "[ . 1 . 2]" 1
20 1 3 TRP H 1 3 TRP QB . . 2.780 2.528 2.421 2.619 . 0 0 "[ . 1 . 2]" 1
21 1 3 TRP H 1 3 TRP HD1 . . 3.070 2.462 2.283 2.596 . 0 0 "[ . 1 . 2]" 1
22 1 3 TRP H 1 3 TRP HE1 . . 5.500 4.354 4.208 4.553 . 0 0 "[ . 1 . 2]" 1
23 1 3 TRP H 1 3 TRP HE3 . . 5.500 4.943 4.729 5.147 . 0 0 "[ . 1 . 2]" 1
24 1 3 TRP H 1 4 LYS H . . 3.380 2.725 2.621 2.782 . 0 0 "[ . 1 . 2]" 1
25 1 3 TRP H 1 4 LYS QB . . 5.260 4.948 4.866 5.078 . 0 0 "[ . 1 . 2]" 1
26 1 3 TRP H 1 5 ASN H . . 4.770 4.457 4.159 4.697 . 0 0 "[ . 1 . 2]" 1
27 1 3 TRP H 1 6 PHE H . . 5.500 4.867 4.777 4.966 . 0 0 "[ . 1 . 2]" 1
28 1 3 TRP HA 1 3 TRP HD1 . . 4.920 4.422 4.327 4.500 . 0 0 "[ . 1 . 2]" 1
29 1 3 TRP HA 1 3 TRP HE3 . . 4.500 4.261 4.157 4.393 . 0 0 "[ . 1 . 2]" 1
30 1 3 TRP HA 1 4 LYS H . . 3.510 3.488 3.456 3.516 0.006 17 0 "[ . 1 . 2]" 1
31 1 3 TRP HA 1 4 LYS HA . . 5.500 4.807 4.754 4.863 . 0 0 "[ . 1 . 2]" 1
32 1 3 TRP HA 1 6 PHE H . . 4.320 3.329 3.179 3.478 . 0 0 "[ . 1 . 2]" 1
33 1 3 TRP HA 1 6 PHE HB2 . . 4.550 3.660 3.189 4.103 . 0 0 "[ . 1 . 2]" 1
34 1 3 TRP HA 1 6 PHE QB . . 3.810 2.376 2.107 2.658 . 0 0 "[ . 1 . 2]" 1
35 1 3 TRP HA 1 6 PHE HB3 . . 4.550 2.407 2.138 2.693 . 0 0 "[ . 1 . 2]" 1
36 1 3 TRP HA 1 6 PHE QD . . 4.120 3.421 3.333 3.661 . 0 0 "[ . 1 . 2]" 1
37 1 3 TRP HA 1 6 PHE QE . . 5.500 5.532 5.509 5.545 0.045 16 0 "[ . 1 . 2]" 1
38 1 3 TRP QB 1 3 TRP HD1 . . 3.610 2.585 2.555 2.619 . 0 0 "[ . 1 . 2]" 1
39 1 3 TRP QB 1 3 TRP HE1 . . 4.900 4.427 4.417 4.439 . 0 0 "[ . 1 . 2]" 1
40 1 3 TRP QB 1 3 TRP HE3 . . 3.560 2.604 2.544 2.666 . 0 0 "[ . 1 . 2]" 1
41 1 3 TRP QB 1 4 LYS H . . 3.880 3.511 3.446 3.587 . 0 0 "[ . 1 . 2]" 1
42 1 3 TRP QB 1 5 ASN H . . 5.360 5.239 5.099 5.375 0.015 15 0 "[ . 1 . 2]" 1
43 1 3 TRP QB 1 6 PHE H . . 5.170 4.783 4.671 4.896 . 0 0 "[ . 1 . 2]" 1
44 1 3 TRP QB 1 7 TRP HE1 . . 4.880 3.959 3.688 4.369 . 0 0 "[ . 1 . 2]" 1
45 1 3 TRP HD1 1 4 LYS H . . 5.020 4.115 3.722 4.466 . 0 0 "[ . 1 . 2]" 1
46 1 3 TRP HE1 1 4 LYS H . . 4.970 4.666 4.310 4.971 0.001 11 0 "[ . 1 . 2]" 1
47 1 3 TRP HE3 1 6 PHE H . . 5.500 5.480 5.351 5.528 0.028 15 0 "[ . 1 . 2]" 1
48 1 3 TRP HE3 1 6 PHE QB . . 5.340 5.264 5.103 5.361 0.021 6 0 "[ . 1 . 2]" 1
49 1 4 LYS H 1 4 LYS QB . . 2.940 2.587 2.483 2.678 . 0 0 "[ . 1 . 2]" 1
50 1 4 LYS H 1 4 LYS QD . . 3.950 3.392 2.120 4.000 0.050 16 0 "[ . 1 . 2]" 1
51 1 4 LYS H 1 4 LYS HG2 . . 3.960 2.727 1.932 3.649 . 0 0 "[ . 1 . 2]" 1
52 1 4 LYS H 1 4 LYS QG . . 3.300 2.056 1.918 2.370 . 0 0 "[ . 1 . 2]" 1
53 1 4 LYS H 1 4 LYS HG3 . . 3.960 2.589 1.951 3.575 . 0 0 "[ . 1 . 2]" 1
54 1 4 LYS HA 1 5 ASN H . . 4.000 3.544 3.518 3.565 . 0 0 "[ . 1 . 2]" 1
55 1 4 LYS HA 1 7 TRP H . . 4.000 3.731 3.581 3.913 . 0 0 "[ . 1 . 2]" 1
56 1 4 LYS HA 1 7 TRP HB2 . . 4.500 2.932 2.791 3.092 . 0 0 "[ . 1 . 2]" 1
57 1 4 LYS HA 1 7 TRP HB3 . . 4.500 4.267 3.973 4.542 0.042 15 0 "[ . 1 . 2]" 1
58 1 4 LYS QB 1 4 LYS QD . . 2.610 2.195 1.967 2.396 . 0 0 "[ . 1 . 2]" 1
59 1 4 LYS QB 1 5 ASN H . . 4.000 3.130 2.265 3.394 . 0 0 "[ . 1 . 2]" 1
60 1 4 LYS QD 1 5 ASN H . . 5.130 3.245 2.454 3.952 . 0 0 "[ . 1 . 2]" 1
61 1 4 LYS QD 1 5 ASN QB . . 4.990 4.456 3.420 5.073 0.083 18 0 "[ . 1 . 2]" 1
62 1 4 LYS QE 1 4 LYS QG . . 2.900 2.221 1.979 2.813 . 0 0 "[ . 1 . 2]" 1
63 1 4 LYS QG 1 5 ASN H . . 4.500 2.350 1.884 4.108 . 0 0 "[ . 1 . 2]" 1
64 1 5 ASN H 1 5 ASN QB . . 3.030 2.500 2.443 2.581 . 0 0 "[ . 1 . 2]" 1
65 1 5 ASN H 1 5 ASN HD21 . . 4.740 2.189 1.899 2.564 . 0 0 "[ . 1 . 2]" 1
66 1 5 ASN H 1 5 ASN HD22 . . 3.790 3.275 3.060 3.492 . 0 0 "[ . 1 . 2]" 1
67 1 5 ASN HA 1 5 ASN HD21 . . 4.280 3.998 3.791 4.166 . 0 0 "[ . 1 . 2]" 1
68 1 5 ASN HA 1 5 ASN HD22 . . 4.510 4.466 4.319 4.541 0.031 9 0 "[ . 1 . 2]" 1
69 1 5 ASN HA 1 6 PHE H . . 4.000 3.497 3.441 3.529 . 0 0 "[ . 1 . 2]" 1
70 1 5 ASN HA 1 8 SER H . . 4.530 3.930 3.599 4.289 . 0 0 "[ . 1 . 2]" 1
71 1 5 ASN HA 1 9 SER H . . 4.800 4.171 4.051 4.358 . 0 0 "[ . 1 . 2]" 1
72 1 5 ASN HA 1 9 SER HB2 . . 4.650 4.626 4.418 4.714 0.064 14 0 "[ . 1 . 2]" 1
73 1 5 ASN QB 1 5 ASN HD22 . . 3.470 3.281 3.251 3.310 . 0 0 "[ . 1 . 2]" 1
74 1 5 ASN QB 1 6 PHE H . . 3.770 2.747 2.586 2.976 . 0 0 "[ . 1 . 2]" 1
75 1 5 ASN QB 1 9 SER HB3 . . 5.500 5.456 5.299 5.515 0.015 20 0 "[ . 1 . 2]" 1
76 1 5 ASN HD21 1 6 PHE H . . 4.110 3.918 3.751 4.076 . 0 0 "[ . 1 . 2]" 1
77 1 5 ASN HD22 1 6 PHE H . . 5.500 5.421 5.283 5.509 0.009 8 0 "[ . 1 . 2]" 1
78 1 6 PHE H 1 6 PHE HB2 . . 3.880 2.832 2.725 3.013 . 0 0 "[ . 1 . 2]" 1
79 1 6 PHE H 1 6 PHE HB3 . . 3.880 2.309 2.259 2.355 . 0 0 "[ . 1 . 2]" 1
80 1 6 PHE H 1 6 PHE QD . . 4.500 4.106 4.052 4.147 . 0 0 "[ . 1 . 2]" 1
81 1 6 PHE H 1 7 TRP HD1 . . 5.500 5.515 5.501 5.538 0.038 11 0 "[ . 1 . 2]" 1
82 1 6 PHE HA 1 6 PHE QD . . 3.760 2.693 2.538 3.009 . 0 0 "[ . 1 . 2]" 1
83 1 6 PHE HA 1 9 SER H . . 3.860 3.487 3.327 3.748 . 0 0 "[ . 1 . 2]" 1
84 1 6 PHE HA 1 9 SER HB3 . . 4.790 2.745 2.506 2.947 . 0 0 "[ . 1 . 2]" 1
85 1 6 PHE HA 1 10 LEU MD1 . . 4.610 4.277 3.662 4.635 0.025 15 0 "[ . 1 . 2]" 1
86 1 6 PHE QD 1 7 TRP H . . 3.980 3.121 2.933 3.335 . 0 0 "[ . 1 . 2]" 1
87 1 6 PHE QD 1 7 TRP HB3 . . 5.500 5.323 5.161 5.506 0.006 20 0 "[ . 1 . 2]" 1
88 1 6 PHE QD 1 8 SER H . . 5.500 5.509 5.486 5.528 0.028 15 0 "[ . 1 . 2]" 1
89 1 6 PHE QD 1 10 LEU H . . 5.460 5.317 5.133 5.476 0.016 14 0 "[ . 1 . 2]" 1
90 1 6 PHE QD 1 10 LEU MD1 . . 3.320 3.078 2.790 3.330 0.010 9 0 "[ . 1 . 2]" 1
91 1 6 PHE QD 1 10 LEU MD2 . . 5.490 4.126 3.610 4.455 . 0 0 "[ . 1 . 2]" 1
92 1 6 PHE QD 1 10 LEU HG . . 4.760 4.159 3.569 4.494 . 0 0 "[ . 1 . 2]" 1
93 1 6 PHE QE 1 10 LEU QB . . 5.500 5.037 4.686 5.359 . 0 0 "[ . 1 . 2]" 1
94 1 6 PHE QE 1 10 LEU HG . . 5.500 3.950 3.437 4.248 . 0 0 "[ . 1 . 2]" 1
95 1 6 PHE HZ 1 10 LEU MD1 . . 4.050 3.123 2.570 3.859 . 0 0 "[ . 1 . 2]" 1
96 1 6 PHE HZ 1 10 LEU HG . . 5.500 4.661 4.224 5.288 . 0 0 "[ . 1 . 2]" 1
97 1 7 TRP H 1 7 TRP QB . . 3.000 2.114 2.075 2.154 . 0 0 "[ . 1 . 2]" 1
98 1 7 TRP H 1 7 TRP HD1 . . 3.780 3.614 3.458 3.800 0.020 1 0 "[ . 1 . 2]" 1
99 1 7 TRP H 1 7 TRP HE3 . . 5.040 5.057 5.041 5.088 0.048 11 0 "[ . 1 . 2]" 1
100 1 7 TRP HA 1 7 TRP HD1 . . 5.060 4.227 4.197 4.257 . 0 0 "[ . 1 . 2]" 1
101 1 7 TRP HA 1 7 TRP HE3 . . 4.410 2.535 2.479 2.608 . 0 0 "[ . 1 . 2]" 1
102 1 7 TRP HA 1 8 SER H . . 4.000 3.564 3.553 3.571 . 0 0 "[ . 1 . 2]" 1
103 1 7 TRP HA 1 10 LEU H . . 3.970 3.727 3.513 3.910 . 0 0 "[ . 1 . 2]" 1
104 1 7 TRP QB 1 9 SER H . . 4.760 4.450 4.383 4.532 . 0 0 "[ . 1 . 2]" 1
105 1 7 TRP HB2 1 7 TRP HD1 . . 3.880 2.547 2.546 2.549 . 0 0 "[ . 1 . 2]" 1
106 1 7 TRP HB2 1 8 SER H . . 4.090 2.760 2.604 2.889 . 0 0 "[ . 1 . 2]" 1
107 1 7 TRP HB3 1 8 SER H . . 4.090 2.873 2.780 2.990 . 0 0 "[ . 1 . 2]" 1
108 1 7 TRP HB3 1 8 SER HA . . 4.550 3.875 3.845 3.904 . 0 0 "[ . 1 . 2]" 1
109 1 7 TRP HB3 1 8 SER QB . . 4.370 4.198 4.012 4.366 . 0 0 "[ . 1 . 2]" 1
110 1 7 TRP HD1 1 8 SER H . . 5.410 5.290 5.131 5.414 0.004 20 0 "[ . 1 . 2]" 1
111 1 7 TRP HE3 1 8 SER H . . 4.980 4.979 4.866 5.015 0.035 11 0 "[ . 1 . 2]" 1
112 1 7 TRP HE3 1 10 LEU H . . 5.500 4.731 4.528 4.956 . 0 0 "[ . 1 . 2]" 1
113 1 7 TRP HE3 1 10 LEU QB . . 4.060 3.313 3.013 3.641 . 0 0 "[ . 1 . 2]" 1
114 1 7 TRP HE3 1 10 LEU MD1 . . 4.180 2.531 2.099 3.212 . 0 0 "[ . 1 . 2]" 1
115 1 7 TRP HE3 1 11 ARG H . . 5.240 4.506 4.030 5.061 . 0 0 "[ . 1 . 2]" 1
116 1 7 TRP HZ3 1 10 LEU QB . . 4.490 4.104 3.807 4.492 0.002 19 0 "[ . 1 . 2]" 1
117 1 8 SER H 1 9 SER H . . 3.970 2.645 2.565 2.799 . 0 0 "[ . 1 . 2]" 1
118 1 8 SER H 1 10 LEU H . . 4.720 4.152 3.964 4.333 . 0 0 "[ . 1 . 2]" 1
119 1 8 SER H 1 10 LEU QB . . 5.500 5.377 5.144 5.522 0.022 16 0 "[ . 1 . 2]" 1
120 1 8 SER H 1 11 ARG H . . 5.500 5.000 4.605 5.462 . 0 0 "[ . 1 . 2]" 1
121 1 8 SER H 1 12 LYS QE . . 5.500 5.496 5.321 5.522 0.022 18 0 "[ . 1 . 2]" 1
122 1 8 SER HA 1 9 SER H . . 3.540 3.505 3.473 3.527 . 0 0 "[ . 1 . 2]" 1
123 1 8 SER HA 1 10 LEU H . . 4.210 3.820 3.588 4.209 . 0 0 "[ . 1 . 2]" 1
124 1 8 SER HA 1 11 ARG H . . 3.500 3.238 3.061 3.504 0.004 15 0 "[ . 1 . 2]" 1
125 1 8 SER HA 1 11 ARG QB . . 4.870 2.933 1.985 3.809 . 0 0 "[ . 1 . 2]" 1
126 1 8 SER HA 1 11 ARG HE . . 3.680 3.102 2.120 3.724 0.044 18 0 "[ . 1 . 2]" 1
127 1 8 SER QB 1 9 SER H . . 4.390 3.248 2.609 3.564 . 0 0 "[ . 1 . 2]" 1
128 1 8 SER QB 1 11 ARG QB . . 4.760 4.382 3.549 4.812 0.052 2 0 "[ . 1 . 2]" 1
129 1 8 SER QB 1 11 ARG HE . . 4.830 3.503 2.027 4.826 . 0 0 "[ . 1 . 2]" 1
130 1 9 SER H 1 9 SER QB . . 3.200 2.235 2.111 2.260 . 0 0 "[ . 1 . 2]" 1
131 1 9 SER H 1 10 LEU H . . 3.180 2.671 2.560 2.761 . 0 0 "[ . 1 . 2]" 1
132 1 9 SER H 1 10 LEU QB . . 4.850 4.788 4.632 4.871 0.021 16 0 "[ . 1 . 2]" 1
133 1 9 SER H 1 10 LEU QD . . 5.500 4.206 3.993 4.480 . 0 0 "[ . 1 . 2]" 1
134 1 9 SER H 1 12 LYS H . . 5.500 5.095 4.712 5.322 . 0 0 "[ . 1 . 2]" 1
135 1 9 SER H 1 12 LYS QD . . 5.500 5.436 5.065 5.514 0.014 2 0 "[ . 1 . 2]" 1
136 1 9 SER H 1 12 LYS QE . . 5.500 4.059 3.571 5.175 . 0 0 "[ . 1 . 2]" 1
137 1 9 SER HA 1 10 LEU H . . 3.500 3.455 3.388 3.528 0.028 10 0 "[ . 1 . 2]" 1
138 1 9 SER QB 1 10 LEU H . . 3.390 2.904 2.601 3.124 . 0 0 "[ . 1 . 2]" 1
139 1 9 SER HB2 1 10 LEU H . . 4.080 3.994 3.692 4.113 0.033 2 0 "[ . 1 . 2]" 1
140 1 9 SER HB2 1 10 LEU HG . . 4.890 4.900 4.890 4.915 0.025 1 0 "[ . 1 . 2]" 1
141 1 9 SER HB3 1 10 LEU H . . 4.080 2.988 2.648 3.247 . 0 0 "[ . 1 . 2]" 1
142 1 9 SER HB3 1 10 LEU MD2 . . 4.640 4.460 4.095 4.645 0.005 15 0 "[ . 1 . 2]" 1
143 1 9 SER HB3 1 10 LEU HG . . 3.750 3.286 3.140 3.649 . 0 0 "[ . 1 . 2]" 1
144 1 10 LEU H 1 10 LEU QB . . 3.360 2.460 2.399 2.505 . 0 0 "[ . 1 . 2]" 1
145 1 10 LEU H 1 10 LEU QD . . 3.480 2.865 2.482 3.190 . 0 0 "[ . 1 . 2]" 1
146 1 10 LEU H 1 12 LYS H . . 5.500 3.904 3.642 4.312 . 0 0 "[ . 1 . 2]" 1
147 1 10 LEU HA 1 10 LEU MD2 . . 3.370 2.735 2.366 3.058 . 0 0 "[ . 1 . 2]" 1
148 1 10 LEU HA 1 11 ARG H . . 4.000 3.538 3.498 3.571 . 0 0 "[ . 1 . 2]" 1
149 1 10 LEU HA 1 13 GLY H . . 4.000 3.601 3.157 4.028 0.028 15 0 "[ . 1 . 2]" 1
150 1 10 LEU QB 1 11 ARG H . . 2.830 2.480 2.196 2.732 . 0 0 "[ . 1 . 2]" 1
151 1 10 LEU QB 1 14 PHE QE . . 4.820 2.901 2.068 3.830 . 0 0 "[ . 1 . 2]" 1
152 1 10 LEU QD 1 11 ARG H . . 3.840 3.703 3.578 3.863 0.023 14 0 "[ . 1 . 2]" 1
153 1 10 LEU QD 1 12 LYS H . . 5.500 5.317 5.137 5.550 0.050 16 0 "[ . 1 . 2]" 1
154 1 10 LEU MD1 1 14 PHE QD . . 5.500 5.283 4.781 5.501 0.001 20 0 "[ . 1 . 2]" 1
155 1 10 LEU MD1 1 14 PHE QE . . 5.010 4.630 3.514 4.997 . 0 0 "[ . 1 . 2]" 1
156 1 10 LEU MD2 1 14 PHE QD . . 5.500 4.570 3.854 5.213 . 0 0 "[ . 1 . 2]" 1
157 1 10 LEU MD2 1 14 PHE QE . . 4.660 3.449 2.725 4.134 . 0 0 "[ . 1 . 2]" 1
158 1 11 ARG H 1 11 ARG QB . . 3.120 2.252 2.070 2.697 . 0 0 "[ . 1 . 2]" 1
159 1 11 ARG H 1 11 ARG QD . . 4.560 4.116 2.131 4.661 0.101 17 0 "[ . 1 . 2]" 1
160 1 11 ARG H 1 11 ARG QG . . 3.140 2.749 2.190 3.208 0.068 16 0 "[ . 1 . 2]" 1
161 1 11 ARG H 1 12 LYS H . . 3.040 2.727 2.539 2.900 . 0 0 "[ . 1 . 2]" 1
162 1 11 ARG H 1 14 PHE QB . . 5.040 4.864 4.263 5.044 0.004 20 0 "[ . 1 . 2]" 1
163 1 11 ARG HA 1 11 ARG QD . . 4.590 3.936 3.120 4.543 . 0 0 "[ . 1 . 2]" 1
164 1 11 ARG HA 1 11 ARG QG . . 3.430 2.836 2.034 3.345 . 0 0 "[ . 1 . 2]" 1
165 1 11 ARG HA 1 12 LYS H . . 3.500 3.493 3.418 3.558 0.058 10 0 "[ . 1 . 2]" 1
166 1 11 ARG HA 1 14 PHE H . . 4.750 3.102 2.816 3.415 . 0 0 "[ . 1 . 2]" 1
167 1 11 ARG HA 1 14 PHE HB2 . . 4.650 2.441 2.000 2.807 . 0 0 "[ . 1 . 2]" 1
168 1 11 ARG HA 1 14 PHE HB3 . . 4.600 4.059 3.378 4.436 . 0 0 "[ . 1 . 2]" 1
169 1 11 ARG HA 1 15 TYR H . . 4.090 3.964 3.609 4.095 0.005 14 0 "[ . 1 . 2]" 1
170 1 11 ARG HA 1 15 TYR QD . . 5.500 4.495 3.492 5.435 . 0 0 "[ . 1 . 2]" 1
171 1 11 ARG QB 1 12 LYS H . . 4.130 3.198 2.553 3.675 . 0 0 "[ . 1 . 2]" 1
172 1 11 ARG QB 1 12 LYS HA . . 4.820 4.249 3.690 4.686 . 0 0 "[ . 1 . 2]" 1
173 1 11 ARG QB 1 15 TYR QD . . 5.240 3.405 2.821 4.825 . 0 0 "[ . 1 . 2]" 1
174 1 11 ARG QD 1 12 LYS HA . . 4.940 4.789 3.894 5.082 0.142 15 0 "[ . 1 . 2]" 1
175 1 11 ARG HE 1 11 ARG QG . . 3.500 2.599 2.091 3.358 . 0 0 "[ . 1 . 2]" 1
176 1 11 ARG QG 1 15 TYR QD . . 4.840 3.850 2.388 4.754 . 0 0 "[ . 1 . 2]" 1
177 1 11 ARG QG 1 15 TYR QE . . 5.130 4.565 3.828 5.074 . 0 0 "[ . 1 . 2]" 1
178 1 12 LYS H 1 12 LYS QB . . 2.880 2.487 2.295 2.638 . 0 0 "[ . 1 . 2]" 1
179 1 12 LYS H 1 12 LYS QD . . 4.820 3.970 3.665 4.488 . 0 0 "[ . 1 . 2]" 1
180 1 12 LYS H 1 12 LYS QE . . 4.630 4.073 3.669 4.639 0.009 2 0 "[ . 1 . 2]" 1
181 1 12 LYS H 1 12 LYS HG2 . . 3.280 3.172 2.469 3.312 0.032 2 0 "[ . 1 . 2]" 1
182 1 12 LYS H 1 12 LYS HG3 . . 3.280 2.248 1.944 2.815 . 0 0 "[ . 1 . 2]" 1
183 1 12 LYS H 1 13 GLY H . . 3.320 2.676 2.489 2.789 . 0 0 "[ . 1 . 2]" 1
184 1 12 LYS H 1 14 PHE H . . 4.490 4.095 3.971 4.199 . 0 0 "[ . 1 . 2]" 1
185 1 12 LYS HA 1 12 LYS QD . . 4.970 3.864 3.498 4.093 . 0 0 "[ . 1 . 2]" 1
186 1 12 LYS HA 1 12 LYS QE . . 4.790 4.704 4.496 4.809 0.019 18 0 "[ . 1 . 2]" 1
187 1 12 LYS HA 1 12 LYS HG2 . . 3.380 2.518 2.190 2.749 . 0 0 "[ . 1 . 2]" 1
188 1 12 LYS HA 1 12 LYS QG . . 2.710 2.417 2.161 2.585 . 0 0 "[ . 1 . 2]" 1
189 1 12 LYS HA 1 12 LYS HG3 . . 3.580 3.224 3.037 3.584 0.004 20 0 "[ . 1 . 2]" 1
190 1 12 LYS HA 1 13 GLY H . . 3.500 3.485 3.355 3.512 0.012 15 0 "[ . 1 . 2]" 1
191 1 12 LYS HA 1 13 GLY QA . . 4.660 4.377 4.291 4.412 . 0 0 "[ . 1 . 2]" 1
192 1 12 LYS HA 1 14 PHE H . . 4.610 4.392 4.240 4.588 . 0 0 "[ . 1 . 2]" 1
193 1 12 LYS HA 1 15 TYR H . . 4.150 3.792 3.576 4.148 . 0 0 "[ . 1 . 2]" 1
194 1 12 LYS HA 1 15 TYR QB . . 4.030 3.034 2.672 4.053 0.023 14 0 "[ . 1 . 2]" 1
195 1 12 LYS HA 1 15 TYR QD . . 5.030 3.887 2.005 4.882 . 0 0 "[ . 1 . 2]" 1
196 1 12 LYS HA 1 16 ASP H . . 5.330 4.876 4.315 5.336 0.006 20 0 "[ . 1 . 2]" 1
197 1 12 LYS QB 1 12 LYS QE . . 4.110 3.416 2.393 3.583 . 0 0 "[ . 1 . 2]" 1
198 1 12 LYS QB 1 13 GLY H . . 3.840 2.828 2.734 3.221 . 0 0 "[ . 1 . 2]" 1
199 1 12 LYS QE 1 12 LYS HG2 . . 3.840 2.646 2.338 3.278 . 0 0 "[ . 1 . 2]" 1
200 1 12 LYS QE 1 12 LYS QG . . 3.150 2.084 1.981 2.145 . 0 0 "[ . 1 . 2]" 1
201 1 12 LYS QE 1 12 LYS HG3 . . 3.840 2.204 2.034 2.476 . 0 0 "[ . 1 . 2]" 1
202 1 12 LYS QG 1 13 GLY H . . 4.510 4.097 3.906 4.320 . 0 0 "[ . 1 . 2]" 1
203 1 12 LYS HG2 1 13 GLY H . . 5.280 4.973 4.626 5.098 . 0 0 "[ . 1 . 2]" 1
204 1 12 LYS HG3 1 13 GLY H . . 5.280 4.380 4.107 4.789 . 0 0 "[ . 1 . 2]" 1
205 1 13 GLY H 1 14 PHE H . . 4.610 2.336 2.076 2.455 . 0 0 "[ . 1 . 2]" 1
206 1 13 GLY H 1 14 PHE QB . . 4.640 4.219 3.861 4.420 . 0 0 "[ . 1 . 2]" 1
207 1 13 GLY HA2 1 14 PHE H . . 3.500 3.490 3.437 3.500 0.000 15 0 "[ . 1 . 2]" 1
208 1 13 GLY HA2 1 16 ASP H . . 4.010 3.635 3.457 3.945 . 0 0 "[ . 1 . 2]" 1
209 1 13 GLY HA3 1 14 PHE H . . 3.500 2.959 2.936 3.067 . 0 0 "[ . 1 . 2]" 1
210 1 14 PHE H 1 14 PHE QB . . 2.930 2.235 2.119 2.364 . 0 0 "[ . 1 . 2]" 1
211 1 14 PHE H 1 14 PHE QD . . 3.260 2.827 2.403 3.260 . 0 0 "[ . 1 . 2]" 1
212 1 14 PHE H 1 15 TYR H . . 3.530 2.438 2.384 2.561 . 0 0 "[ . 1 . 2]" 1
213 1 14 PHE H 1 16 ASP H . . 5.500 3.960 3.759 4.070 . 0 0 "[ . 1 . 2]" 1
214 1 14 PHE HA 1 14 PHE QD . . 3.320 2.633 2.119 3.045 . 0 0 "[ . 1 . 2]" 1
215 1 14 PHE HA 1 14 PHE QE . . 4.870 4.412 4.254 4.561 . 0 0 "[ . 1 . 2]" 1
216 1 14 PHE HA 1 17 GLY H . . 4.780 3.720 3.639 3.941 . 0 0 "[ . 1 . 2]" 1
217 1 14 PHE HA 1 18 GLU H . . 3.540 3.344 3.256 3.610 0.070 20 0 "[ . 1 . 2]" 1
218 1 14 PHE HA 1 19 ALA H . . 3.960 2.851 2.540 3.386 . 0 0 "[ . 1 . 2]" 1
219 1 14 PHE QB 1 15 TYR H . . 2.890 2.821 2.670 2.905 0.015 20 0 "[ . 1 . 2]" 1
220 1 14 PHE QB 1 19 ALA H . . 4.540 3.485 3.235 3.809 . 0 0 "[ . 1 . 2]" 1
221 1 14 PHE HB3 1 19 ALA MB . . 5.500 2.160 1.975 2.652 . 0 0 "[ . 1 . 2]" 1
222 1 14 PHE QD 1 15 TYR H . . 4.580 4.510 4.367 4.581 0.001 15 0 "[ . 1 . 2]" 1
223 1 14 PHE QD 1 19 ALA MB . . 4.840 3.053 2.194 4.129 . 0 0 "[ . 1 . 2]" 1
224 1 15 TYR H 1 15 TYR HA . . 2.880 2.834 2.814 2.861 . 0 0 "[ . 1 . 2]" 1
225 1 15 TYR H 1 15 TYR QB . . 3.100 2.086 2.049 2.214 . 0 0 "[ . 1 . 2]" 1
226 1 15 TYR H 1 15 TYR QD . . 3.850 3.424 2.515 3.854 0.004 20 0 "[ . 1 . 2]" 1
227 1 15 TYR H 1 16 ASP H . . 3.280 2.548 2.457 2.619 . 0 0 "[ . 1 . 2]" 1
228 1 15 TYR H 1 16 ASP HA . . 5.500 5.125 5.049 5.164 . 0 0 "[ . 1 . 2]" 1
229 1 15 TYR H 1 17 GLY H . . 4.520 4.211 4.142 4.453 . 0 0 "[ . 1 . 2]" 1
230 1 15 TYR H 1 18 GLU H . . 5.500 5.298 5.216 5.502 0.002 20 0 "[ . 1 . 2]" 1
231 1 15 TYR HA 1 15 TYR QD . . 3.650 2.604 2.355 3.647 . 0 0 "[ . 1 . 2]" 1
232 1 15 TYR HA 1 16 ASP H . . 3.500 3.461 3.397 3.476 . 0 0 "[ . 1 . 2]" 1
233 1 15 TYR HA 1 17 GLY H . . 5.130 3.745 3.615 3.808 . 0 0 "[ . 1 . 2]" 1
234 1 15 TYR HA 1 19 ALA MB . . 4.080 3.409 2.917 3.629 . 0 0 "[ . 1 . 2]" 1
235 1 15 TYR QB 1 19 ALA MB . . 5.010 4.927 4.659 5.029 0.019 20 0 "[ . 1 . 2]" 1
236 1 15 TYR QD 1 16 ASP H . . 5.010 4.625 3.134 4.776 . 0 0 "[ . 1 . 2]" 1
237 1 15 TYR QD 1 17 GLY H . . 5.500 5.406 5.069 5.502 0.002 1 0 "[ . 1 . 2]" 1
238 1 16 ASP H 1 16 ASP HB2 . . 3.700 2.290 2.102 2.477 . 0 0 "[ . 1 . 2]" 1
239 1 16 ASP H 1 16 ASP QB . . 3.180 2.261 2.083 2.435 . 0 0 "[ . 1 . 2]" 1
240 1 16 ASP H 1 16 ASP HB3 . . 3.700 3.526 3.404 3.588 . 0 0 "[ . 1 . 2]" 1
241 1 16 ASP H 1 17 GLY H . . 3.430 2.642 2.604 2.708 . 0 0 "[ . 1 . 2]" 1
242 1 16 ASP H 1 18 GLU H . . 3.920 3.918 3.868 3.922 0.002 15 0 "[ . 1 . 2]" 1
243 1 16 ASP HA 1 17 GLY H . . 3.500 3.468 3.465 3.480 . 0 0 "[ . 1 . 2]" 1
244 1 16 ASP HA 1 17 GLY QA . . 4.680 4.198 4.196 4.203 . 0 0 "[ . 1 . 2]" 1
245 1 16 ASP QB 1 17 GLY H . . 3.730 2.932 2.899 2.984 . 0 0 "[ . 1 . 2]" 1
246 1 16 ASP HB2 1 17 GLY H . . 4.310 3.087 2.990 3.265 . 0 0 "[ . 1 . 2]" 1
247 1 16 ASP HB2 1 17 GLY QA . . 4.730 4.459 4.264 4.712 . 0 0 "[ . 1 . 2]" 1
248 1 16 ASP HB3 1 17 GLY H . . 4.310 3.711 3.444 3.917 . 0 0 "[ . 1 . 2]" 1
249 1 16 ASP HB3 1 17 GLY QA . . 4.330 4.147 3.953 4.324 . 0 0 "[ . 1 . 2]" 1
250 1 17 GLY H 1 18 GLU H . . 3.290 2.003 1.889 2.060 . 0 0 "[ . 1 . 2]" 1
251 1 17 GLY H 1 18 GLU QB . . 4.020 3.806 3.730 3.928 . 0 0 "[ . 1 . 2]" 1
252 1 17 GLY H 1 19 ALA H . . 4.510 2.935 2.877 3.115 . 0 0 "[ . 1 . 2]" 1
253 1 17 GLY H 1 19 ALA MB . . 5.500 3.840 3.696 3.955 . 0 0 "[ . 1 . 2]" 1
254 1 17 GLY H 1 20 GLY H . . 5.160 4.815 4.607 4.960 . 0 0 "[ . 1 . 2]" 1
255 1 17 GLY QA 1 18 GLU H . . 3.080 2.871 2.859 2.918 . 0 0 "[ . 1 . 2]" 1
256 1 17 GLY QA 1 18 GLU QB . . 4.720 4.646 4.470 4.709 . 0 0 "[ . 1 . 2]" 1
257 1 17 GLY QA 1 18 GLU QG . . 5.500 4.258 4.050 4.798 . 0 0 "[ . 1 . 2]" 1
258 1 17 GLY QA 1 19 ALA MB . . 5.010 3.791 3.664 4.266 . 0 0 "[ . 1 . 2]" 1
259 1 18 GLU H 1 18 GLU QB . . 2.870 2.409 2.267 2.527 . 0 0 "[ . 1 . 2]" 1
260 1 18 GLU H 1 18 GLU QG . . 2.900 2.346 2.073 2.656 . 0 0 "[ . 1 . 2]" 1
261 1 18 GLU H 1 19 ALA MB . . 4.350 4.293 4.064 4.352 0.002 16 0 "[ . 1 . 2]" 1
262 1 18 GLU H 1 21 ARG H . . 5.500 4.716 4.533 4.926 . 0 0 "[ . 1 . 2]" 1
263 1 18 GLU H 1 22 ALA H . . 5.500 5.280 4.644 5.503 0.003 20 0 "[ . 1 . 2]" 1
264 1 18 GLU HA 1 18 GLU QG . . 3.720 2.475 2.231 3.280 . 0 0 "[ . 1 . 2]" 1
265 1 18 GLU HA 1 20 GLY H . . 3.900 3.606 3.544 3.657 . 0 0 "[ . 1 . 2]" 1
266 1 18 GLU HA 1 21 ARG H . . 3.640 3.296 2.946 3.640 . 0 0 "[ . 1 . 2]" 1
267 1 18 GLU HA 1 21 ARG QD . . 5.500 4.455 3.702 5.509 0.009 18 0 "[ . 1 . 2]" 1
268 1 18 GLU HA 1 22 ALA H . . 3.490 2.730 2.010 3.035 . 0 0 "[ . 1 . 2]" 1
269 1 18 GLU QB 1 19 ALA H . . 3.280 2.961 2.869 3.466 0.186 20 0 "[ . 1 . 2]" 1
270 1 18 GLU QB 1 19 ALA MB . . 4.870 4.194 4.090 4.670 . 0 0 "[ . 1 . 2]" 1
271 1 18 GLU QB 1 20 GLY H . . 5.050 4.539 4.509 4.718 . 0 0 "[ . 1 . 2]" 1
272 1 18 GLU QG 1 19 ALA H . . 4.570 4.122 2.103 4.291 . 0 0 "[ . 1 . 2]" 1
273 1 18 GLU QG 1 19 ALA MB . . 5.500 5.331 3.096 5.500 0.000 1 0 "[ . 1 . 2]" 1
274 1 19 ALA H 1 19 ALA MB . . 2.750 2.170 2.027 2.233 . 0 0 "[ . 1 . 2]" 1
275 1 19 ALA H 1 20 GLY H . . 2.810 2.711 2.662 2.757 . 0 0 "[ . 1 . 2]" 1
276 1 19 ALA H 1 20 GLY QA . . 5.340 4.647 4.565 4.691 . 0 0 "[ . 1 . 2]" 1
277 1 19 ALA H 1 21 ARG H . . 4.760 4.128 3.960 4.353 . 0 0 "[ . 1 . 2]" 1
278 1 19 ALA H 1 22 ALA H . . 5.010 4.764 4.474 4.983 . 0 0 "[ . 1 . 2]" 1
279 1 19 ALA HA 1 20 GLY HA2 . . 4.500 4.515 4.504 4.545 0.045 20 0 "[ . 1 . 2]" 1
280 1 19 ALA MB 1 20 GLY H . . 3.740 2.913 2.835 3.071 . 0 0 "[ . 1 . 2]" 1
281 1 19 ALA MB 1 20 GLY HA2 . . 4.860 4.118 3.981 4.198 . 0 0 "[ . 1 . 2]" 1
282 1 19 ALA MB 1 20 GLY HA3 . . 4.360 4.041 3.938 4.154 . 0 0 "[ . 1 . 2]" 1
283 1 19 ALA MB 1 21 ARG H . . 5.500 4.527 4.410 4.703 . 0 0 "[ . 1 . 2]" 1
284 1 20 GLY H 1 21 ARG H . . 2.960 1.960 1.888 2.107 . 0 0 "[ . 1 . 2]" 1
285 1 20 GLY H 1 21 ARG HA . . 4.720 4.640 4.566 4.735 0.015 20 0 "[ . 1 . 2]" 1
286 1 20 GLY H 1 21 ARG QB . . 4.050 3.672 3.610 3.789 . 0 0 "[ . 1 . 2]" 1
287 1 20 GLY H 1 21 ARG QG . . 5.500 5.454 5.233 5.540 0.040 18 0 "[ . 1 . 2]" 1
288 1 20 GLY H 1 22 ALA H . . 3.600 3.371 3.056 3.601 0.001 13 0 "[ . 1 . 2]" 1
289 1 20 GLY H 1 23 ILE H . . 5.500 4.691 4.209 5.126 . 0 0 "[ . 1 . 2]" 1
290 1 20 GLY QA 1 21 ARG H . . 2.940 2.735 2.634 2.820 . 0 0 "[ . 1 . 2]" 1
291 1 20 GLY QA 1 22 ALA H . . 4.340 3.796 3.595 4.109 . 0 0 "[ . 1 . 2]" 1
292 1 20 GLY QA 1 23 ILE H . . 4.540 3.419 3.000 3.812 . 0 0 "[ . 1 . 2]" 1
293 1 20 GLY HA2 1 22 ALA H . . 4.930 4.077 3.839 4.501 . 0 0 "[ . 1 . 2]" 1
294 1 20 GLY HA3 1 21 ARG HA . . 4.510 4.343 4.317 4.366 . 0 0 "[ . 1 . 2]" 1
295 1 20 GLY HA3 1 22 ALA H . . 4.930 4.530 4.323 4.801 . 0 0 "[ . 1 . 2]" 1
296 1 20 GLY HA3 1 23 ILE MD . . 5.500 3.922 2.923 5.508 0.008 20 0 "[ . 1 . 2]" 1
297 1 21 ARG H 1 21 ARG HB2 . . 3.180 2.233 2.084 2.627 . 0 0 "[ . 1 . 2]" 1
298 1 21 ARG H 1 21 ARG QB . . 2.450 2.132 2.055 2.250 . 0 0 "[ . 1 . 2]" 1
299 1 21 ARG H 1 21 ARG HB3 . . 3.180 2.906 2.421 3.128 . 0 0 "[ . 1 . 2]" 1
300 1 21 ARG H 1 21 ARG QG . . 4.060 3.790 3.602 4.056 . 0 0 "[ . 1 . 2]" 1
301 1 21 ARG H 1 22 ALA H . . 2.880 2.664 2.441 2.846 . 0 0 "[ . 1 . 2]" 1
302 1 21 ARG H 1 22 ALA MB . . 4.640 4.331 4.111 4.480 . 0 0 "[ . 1 . 2]" 1
303 1 21 ARG HA 1 21 ARG QD . . 4.490 3.923 1.990 4.164 . 0 0 "[ . 1 . 2]" 1
304 1 21 ARG HA 1 21 ARG HE . . 4.740 4.106 3.075 4.741 0.001 20 0 "[ . 1 . 2]" 1
305 1 21 ARG HA 1 21 ARG HG2 . . 3.630 2.727 2.068 3.719 0.089 18 0 "[ . 1 . 2]" 1
306 1 21 ARG HA 1 21 ARG HG3 . . 3.630 2.645 2.094 3.182 . 0 0 "[ . 1 . 2]" 1
307 1 21 ARG HA 1 24 ARG QD . . 4.760 4.375 2.037 4.801 0.041 13 0 "[ . 1 . 2]" 1
308 1 21 ARG HA 1 24 ARG HE . . 5.500 4.699 2.164 5.520 0.020 16 0 "[ . 1 . 2]" 1
309 1 21 ARG QB 1 21 ARG HE . . 3.520 2.550 2.028 3.033 . 0 0 "[ . 1 . 2]" 1
310 1 21 ARG QB 1 21 ARG QG . . 2.440 2.064 1.985 2.087 . 0 0 "[ . 1 . 2]" 1
311 1 21 ARG QB 1 22 ALA H . . 3.590 2.798 2.490 3.012 . 0 0 "[ . 1 . 2]" 1
312 1 21 ARG HB2 1 21 ARG HE . . 4.190 3.184 2.045 4.088 . 0 0 "[ . 1 . 2]" 1
313 1 21 ARG HB2 1 22 ALA H . . 4.160 3.689 3.385 4.162 0.002 16 0 "[ . 1 . 2]" 1
314 1 21 ARG HB3 1 21 ARG HE . . 4.190 3.188 2.040 4.177 . 0 0 "[ . 1 . 2]" 1
315 1 21 ARG HB3 1 22 ALA H . . 4.160 2.908 2.562 3.230 . 0 0 "[ . 1 . 2]" 1
316 1 21 ARG HE 1 21 ARG QG . . 3.720 2.382 2.131 3.160 . 0 0 "[ . 1 . 2]" 1
317 1 21 ARG QG 1 22 ALA H . . 4.680 4.253 3.744 4.547 . 0 0 "[ . 1 . 2]" 1
318 1 22 ALA H 1 22 ALA HA . . 2.870 2.833 2.790 2.869 . 0 0 "[ . 1 . 2]" 1
319 1 22 ALA H 1 22 ALA MB . . 2.510 2.205 2.068 2.261 . 0 0 "[ . 1 . 2]" 1
320 1 22 ALA H 1 23 ILE H . . 2.850 2.575 2.447 2.680 . 0 0 "[ . 1 . 2]" 1
321 1 22 ALA H 1 23 ILE MD . . 4.900 4.167 2.848 4.932 0.032 19 0 "[ . 1 . 2]" 1
322 1 22 ALA HA 1 23 ILE H . . 3.400 3.429 3.320 3.568 0.168 19 0 "[ . 1 . 2]" 1
323 1 22 ALA HA 1 24 ARG H . . 3.810 3.742 3.350 3.917 0.107 13 0 "[ . 1 . 2]" 1
324 1 22 ALA MB 1 23 ILE H . . 3.730 2.953 2.242 3.250 . 0 0 "[ . 1 . 2]" 1
325 1 22 ALA MB 1 23 ILE MD . . 4.310 3.515 2.507 4.374 0.064 19 0 "[ . 1 . 2]" 1
326 1 22 ALA MB 1 24 ARG H . . 4.740 4.381 4.012 4.470 . 0 0 "[ . 1 . 2]" 1
327 1 22 ALA MB 1 24 ARG QD . . 5.500 4.653 3.640 5.538 0.038 19 0 "[ . 1 . 2]" 1
328 1 22 ALA MB 1 24 ARG HE . . 5.500 4.973 3.641 5.572 0.072 10 0 "[ . 1 . 2]" 1
329 1 23 ILE H 1 23 ILE HB . . 3.620 2.676 2.503 3.623 0.003 19 0 "[ . 1 . 2]" 1
330 1 23 ILE H 1 23 ILE MD . . 3.620 2.956 1.927 3.664 0.044 16 0 "[ . 1 . 2]" 1
331 1 23 ILE H 1 23 ILE QG . . 3.940 2.274 1.913 2.770 . 0 0 "[ . 1 . 2]" 1
332 1 23 ILE H 1 23 ILE MG . . 3.860 3.732 2.413 3.843 . 0 0 "[ . 1 . 2]" 1
333 1 23 ILE H 1 24 ARG H . . 2.980 2.460 2.255 2.774 . 0 0 "[ . 1 . 2]" 1
334 1 23 ILE H 1 24 ARG HA . . 4.880 4.636 4.441 4.838 . 0 0 "[ . 1 . 2]" 1
335 1 23 ILE H 1 25 ARG H . . 5.500 4.412 3.571 4.912 . 0 0 "[ . 1 . 2]" 1
336 1 23 ILE HA 1 23 ILE MD . . 4.220 3.303 2.033 4.168 . 0 0 "[ . 1 . 2]" 1
337 1 23 ILE HA 1 23 ILE HG12 . . 3.830 3.121 2.626 3.651 . 0 0 "[ . 1 . 2]" 1
338 1 23 ILE HA 1 23 ILE HG13 . . 4.490 3.105 2.435 3.826 . 0 0 "[ . 1 . 2]" 1
339 1 23 ILE HA 1 23 ILE MG . . 3.620 2.232 2.115 2.335 . 0 0 "[ . 1 . 2]" 1
340 1 23 ILE HA 1 24 ARG H . . 3.430 3.312 2.984 3.447 0.017 14 0 "[ . 1 . 2]" 1
341 1 23 ILE HA 1 24 ARG HB2 . . 4.980 4.321 4.000 5.016 0.036 20 0 "[ . 1 . 2]" 1
342 1 23 ILE HB 1 24 ARG H . . 5.000 3.424 3.049 4.196 . 0 0 "[ . 1 . 2]" 1
343 1 23 ILE MD 1 24 ARG H . . 5.500 4.472 3.909 5.059 . 0 0 "[ . 1 . 2]" 1
344 1 23 ILE MD 1 25 ARG H . . 5.100 4.776 3.934 5.104 0.004 8 0 "[ . 1 . 2]" 1
345 1 23 ILE MD 1 25 ARG QG . . 4.870 3.612 1.893 4.834 . 0 0 "[ . 1 . 2]" 1
346 1 23 ILE MG 1 24 ARG H . . 5.150 4.019 3.758 4.229 . 0 0 "[ . 1 . 2]" 1
347 1 23 ILE MG 1 25 ARG QG . . 4.150 2.880 1.843 4.154 0.004 6 0 "[ . 1 . 2]" 1
348 1 24 ARG H 1 24 ARG HB2 . . 4.020 3.172 2.071 3.793 . 0 0 "[ . 1 . 2]" 1
349 1 24 ARG H 1 24 ARG QB . . 3.470 3.025 2.051 3.434 . 0 0 "[ . 1 . 2]" 1
350 1 24 ARG H 1 24 ARG HB3 . . 4.020 3.923 3.297 4.077 0.057 16 0 "[ . 1 . 2]" 1
351 1 24 ARG H 1 24 ARG QD . . 3.960 2.766 2.156 4.103 0.143 19 0 "[ . 1 . 2]" 1
352 1 24 ARG H 1 24 ARG QG . . 3.650 3.359 2.398 3.761 0.111 9 0 "[ . 1 . 2]" 1
353 1 24 ARG H 1 25 ARG H . . 3.100 2.874 2.557 3.113 0.013 18 0 "[ . 1 . 2]" 1
354 1 24 ARG H 1 25 ARG QG . . 4.930 4.452 3.766 4.927 . 0 0 "[ . 1 . 2]" 1
355 1 24 ARG HA 1 24 ARG HE . . 5.120 3.625 1.907 4.905 . 0 0 "[ . 1 . 2]" 1
356 1 24 ARG HA 1 25 ARG H . . 4.000 2.795 2.446 3.466 . 0 0 "[ . 1 . 2]" 1
357 1 24 ARG QB 1 24 ARG HE . . 4.000 3.299 2.259 4.027 0.027 7 0 "[ . 1 . 2]" 1
358 1 24 ARG HB2 1 24 ARG QD . . 3.650 2.752 1.974 3.539 . 0 0 "[ . 1 . 2]" 1
359 1 24 ARG HB2 1 24 ARG HE . . 4.640 3.662 2.295 4.520 . 0 0 "[ . 1 . 2]" 1
360 1 24 ARG HB3 1 24 ARG QD . . 3.610 3.138 2.297 3.549 . 0 0 "[ . 1 . 2]" 1
361 1 24 ARG HB3 1 24 ARG HE . . 4.640 4.131 2.888 4.735 0.095 9 0 "[ . 1 . 2]" 1
362 1 24 ARG HE 1 24 ARG QG . . 3.690 2.723 2.120 3.387 . 0 0 "[ . 1 . 2]" 1
363 1 24 ARG QG 1 25 ARG H . . 5.340 4.679 4.445 4.925 . 0 0 "[ . 1 . 2]" 1
364 1 25 ARG H 1 25 ARG HA . . 2.860 2.808 2.758 2.857 . 0 0 "[ . 1 . 2]" 1
365 1 25 ARG H 1 25 ARG HB2 . . 3.600 2.497 2.140 3.599 . 0 0 "[ . 1 . 2]" 1
366 1 25 ARG H 1 25 ARG QB . . 2.820 2.320 2.120 2.630 . 0 0 "[ . 1 . 2]" 1
367 1 25 ARG H 1 25 ARG HB3 . . 3.600 3.391 2.610 3.581 . 0 0 "[ . 1 . 2]" 1
368 1 25 ARG H 1 25 ARG QD . . 5.020 4.238 3.512 4.702 . 0 0 "[ . 1 . 2]" 1
369 1 25 ARG H 1 25 ARG QG . . 3.080 2.605 1.995 2.990 . 0 0 "[ . 1 . 2]" 1
370 1 25 ARG HA 1 25 ARG HE . . 4.860 4.124 2.867 4.858 . 0 0 "[ . 1 . 2]" 1
371 1 25 ARG QB 1 25 ARG QD . . 3.120 2.142 1.961 2.343 . 0 0 "[ . 1 . 2]" 1
372 1 25 ARG QB 1 25 ARG HE . . 3.810 2.873 2.132 3.631 . 0 0 "[ . 1 . 2]" 1
373 1 25 ARG HB2 1 25 ARG QD . . 3.730 2.734 2.121 3.369 . 0 0 "[ . 1 . 2]" 1
374 1 25 ARG HB3 1 25 ARG QD . . 3.730 2.341 2.003 2.930 . 0 0 "[ . 1 . 2]" 1
375 1 25 ARG HE 1 25 ARG QG . . 3.410 2.514 2.070 3.228 . 0 0 "[ . 1 . 2]" 1
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