NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
403752 |
1wr4   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1wr4
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 405
_Distance_constraint_stats_list.Viol_count 1236
_Distance_constraint_stats_list.Viol_total 6782.549
_Distance_constraint_stats_list.Viol_max 1.679
_Distance_constraint_stats_list.Viol_rms 0.1400
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0419
_Distance_constraint_stats_list.Viol_average_violations_only 0.2744
_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 3 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 4 GLY 1.714 0.263 2 0 "[ . 1 . 2]"
1 5 LEU 67.513 1.599 6 20 [*****+****-*********]
1 6 PRO 20.211 0.559 11 1 "[ . 1+ . 2]"
1 7 SER 1.918 0.495 4 0 "[ . 1 . 2]"
1 8 GLY 3.907 0.678 17 2 "[ . 1 . + -2]"
1 9 TRP 79.899 1.599 6 20 [*****+****-*********]
1 10 GLU 8.581 0.411 9 0 "[ . 1 . 2]"
1 11 GLU 12.897 0.357 12 0 "[ . 1 . 2]"
1 12 ARG 17.221 0.499 14 0 "[ . 1 . 2]"
1 13 LYS 9.329 0.499 14 0 "[ . 1 . 2]"
1 14 ASP 4.220 0.413 12 0 "[ . 1 . 2]"
1 15 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 16 LYS 7.039 0.695 2 1 "[ + . 1 . 2]"
1 17 GLY 4.607 0.329 12 0 "[ . 1 . 2]"
1 18 ARG 10.706 0.695 2 1 "[ + . 1 . 2]"
1 19 THR 15.705 0.450 5 0 "[ . 1 . 2]"
1 20 TYR 44.440 0.479 9 0 "[ . 1 . 2]"
1 21 TYR 58.724 1.679 14 12 "[* **. ** -* *+.* * *]"
1 22 VAL 4.321 0.314 7 0 "[ . 1 . 2]"
1 23 ASN 1.468 0.386 13 0 "[ . 1 . 2]"
1 24 HIS 8.792 0.371 14 0 "[ . 1 . 2]"
1 25 ASN 4.152 0.678 17 2 "[ . 1 . + -2]"
1 26 ASN 2.391 0.735 13 2 "[ . 1 + . -]"
1 27 ARG 1.755 0.388 7 0 "[ . 1 . 2]"
1 28 THR 36.523 1.187 13 16 "[ ***.-******+ .*****]"
1 29 THR 33.868 1.067 13 7 "[* ** * + * -2]"
1 30 THR 32.653 1.187 13 19 "[*****-******+ ******]"
1 31 TRP 29.892 0.494 17 0 "[ . 1 . 2]"
1 32 THR 8.404 0.442 1 0 "[ . 1 . 2]"
1 33 ARG 20.608 1.679 14 12 "[* **. ** -* *+.* * *]"
1 34 PRO 13.048 0.778 7 3 "[* . + 1- . 2]"
1 35 ILE 27.299 0.936 14 10 "[ * . *-1***+* ** 2]"
1 36 MET 26.472 0.936 14 9 "[ * . *-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 3 PRO HA 1 4 GLY H 2.700 . 3.600 2.771 2.155 3.556 . 0 0 "[ . 1 . 2]" 1
2 1 4 GLY HA2 1 5 LEU H 2.500 . 3.300 2.935 2.146 3.563 0.263 2 0 "[ . 1 . 2]" 1
3 1 5 LEU H 1 5 LEU HB2 2.400 . 3.100 2.457 2.169 3.371 0.271 20 0 "[ . 1 . 2]" 1
4 1 5 LEU H 1 5 LEU HB3 2.500 . 3.300 3.623 3.469 3.987 0.687 20 1 "[ . 1 . +]" 1
5 1 5 LEU H 1 5 LEU QD 3.000 . 4.100 3.446 2.368 3.846 . 0 0 "[ . 1 . 2]" 1
6 1 5 LEU H 1 5 LEU HG 2.600 . 3.500 3.312 2.440 3.908 0.408 7 0 "[ . 1 . 2]" 1
7 1 5 LEU HB3 1 10 GLU H 3.200 . 4.500 4.846 4.775 4.911 0.411 9 0 "[ . 1 . 2]" 1
8 1 5 LEU QD 1 6 PRO QD 3.200 . 3.600 2.154 1.790 3.529 0.110 14 0 "[ . 1 . 2]" 1
9 1 5 LEU QD 1 6 PRO QD 2.900 . 3.400 1.942 1.712 2.530 0.188 14 0 "[ . 1 . 2]" 1
10 1 5 LEU QD 1 9 TRP QB 2.700 . 3.400 1.871 1.769 2.068 0.031 10 0 "[ . 1 . 2]" 1
11 1 5 LEU QD 1 9 TRP HE3 3.300 . 4.600 3.163 2.701 3.425 . 0 0 "[ . 1 . 2]" 1
12 1 5 LEU QD 1 10 GLU H 3.200 . 4.500 3.066 2.885 3.202 . 0 0 "[ . 1 . 2]" 1
13 1 5 LEU QD 1 11 GLU H 2.700 . 3.600 2.638 2.251 3.002 . 0 0 "[ . 1 . 2]" 1
14 1 5 LEU QD 1 11 GLU QB 2.300 . 2.900 2.346 1.835 3.006 0.106 18 0 "[ . 1 . 2]" 1
15 1 5 LEU QD 1 21 TYR QB 2.500 . 3.300 2.336 2.048 2.797 . 0 0 "[ . 1 . 2]" 1
16 1 5 LEU QD 1 21 TYR QD 2.400 . 3.100 1.783 1.649 2.075 0.151 6 0 "[ . 1 . 2]" 1
17 1 5 LEU QD 1 21 TYR QE 2.500 . 3.300 2.691 1.764 2.966 . 0 0 "[ . 1 . 2]" 1
18 1 5 LEU QD 1 34 PRO QD 2.900 . 3.600 2.525 1.935 3.248 . 0 0 "[ . 1 . 2]" 1
19 1 5 LEU HG 1 6 PRO QD 3.100 . 3.600 3.919 3.106 4.159 0.559 11 1 "[ . 1+ . 2]" 1
20 1 5 LEU HG 1 9 TRP H 3.300 . 4.700 6.203 5.843 6.299 1.599 6 20 [-****+**************] 1
21 1 5 LEU HG 1 9 TRP QB 2.700 . 3.500 3.731 2.740 3.953 0.453 6 0 "[ . 1 . 2]" 1
22 1 5 LEU HG 1 21 TYR QD 3.100 . 4.300 3.580 3.122 3.986 . 0 0 "[ . 1 . 2]" 1
23 1 5 LEU HG 1 21 TYR QE 2.600 . 3.500 3.731 3.299 3.907 0.407 6 0 "[ . 1 . 2]" 1
24 1 6 PRO HA 1 7 SER H 2.700 . 3.600 2.447 2.257 2.965 . 0 0 "[ . 1 . 2]" 1
25 1 6 PRO HB2 1 7 SER H 3.000 . 4.100 3.358 2.339 4.115 0.015 13 0 "[ . 1 . 2]" 1
26 1 6 PRO HB2 1 9 TRP HD1 2.100 . 2.700 1.351 1.232 1.507 0.268 19 0 "[ . 1 . 2]" 1
27 1 6 PRO HB2 1 9 TRP HE1 2.900 . 4.000 3.334 2.835 3.810 . 0 0 "[ . 1 . 2]" 1
28 1 6 PRO HB3 1 7 SER H 3.000 . 4.100 3.037 2.271 4.595 0.495 4 0 "[ . 1 . 2]" 1
29 1 6 PRO HB3 1 9 TRP HD1 2.500 . 3.300 2.997 2.947 3.057 . 0 0 "[ . 1 . 2]" 1
30 1 6 PRO HB3 1 9 TRP HE1 3.400 . 4.800 4.247 3.979 4.672 . 0 0 "[ . 1 . 2]" 1
31 1 6 PRO QD 1 9 TRP HD1 3.100 . 3.600 2.520 2.393 2.617 . 0 0 "[ . 1 . 2]" 1
32 1 6 PRO QD 1 9 TRP HE1 3.600 . 5.300 4.161 3.774 4.497 . 0 0 "[ . 1 . 2]" 1
33 1 6 PRO HG2 1 9 TRP HD1 3.100 . 4.300 2.481 2.096 2.835 . 0 0 "[ . 1 . 2]" 1
34 1 6 PRO HG3 1 9 TRP HD1 2.700 . 3.600 3.728 3.534 3.833 0.233 11 0 "[ . 1 . 2]" 1
35 1 6 PRO HG3 1 9 TRP HE1 3.200 . 4.500 4.752 4.529 4.933 0.433 13 0 "[ . 1 . 2]" 1
36 1 7 SER H 1 7 SER QB 2.300 . 3.000 2.889 2.693 3.389 0.389 13 0 "[ . 1 . 2]" 1
37 1 7 SER HA 1 8 GLY H 3.000 . 4.100 2.705 2.151 3.585 . 0 0 "[ . 1 . 2]" 1
38 1 7 SER HA 1 9 TRP H 3.100 . 4.300 3.931 3.493 4.485 0.185 16 0 "[ . 1 . 2]" 1
39 1 7 SER QB 1 8 GLY H 3.700 . 5.400 3.399 2.231 3.773 . 0 0 "[ . 1 . 2]" 1
40 1 8 GLY H 1 9 TRP H 3.500 . 5.000 2.291 1.977 2.670 0.023 20 0 "[ . 1 . 2]" 1
41 1 8 GLY HA3 1 9 TRP H 3.100 . 4.300 3.215 2.939 3.489 . 0 0 "[ . 1 . 2]" 1
42 1 8 GLY HA3 1 23 ASN QD 3.200 . 4.500 3.512 2.973 4.637 0.137 7 0 "[ . 1 . 2]" 1
43 1 8 GLY HA3 1 25 ASN HD21 3.500 . 5.100 3.785 2.601 5.052 . 0 0 "[ . 1 . 2]" 1
44 1 8 GLY HA3 1 25 ASN HD22 3.200 . 4.500 4.031 2.013 5.178 0.678 17 2 "[ . 1 . + -2]" 1
45 1 9 TRP H 1 9 TRP HA 2.800 . 3.800 2.919 2.893 2.941 . 0 0 "[ . 1 . 2]" 1
46 1 9 TRP H 1 9 TRP QB 2.400 . 3.100 2.339 2.234 2.442 . 0 0 "[ . 1 . 2]" 1
47 1 9 TRP H 1 9 TRP HD1 2.700 . 3.600 3.026 2.598 3.282 . 0 0 "[ . 1 . 2]" 1
48 1 9 TRP HA 1 9 TRP HD1 3.200 . 4.500 4.113 3.947 4.244 . 0 0 "[ . 1 . 2]" 1
49 1 9 TRP HA 1 9 TRP HE3 2.800 . 3.800 3.175 2.871 3.558 . 0 0 "[ . 1 . 2]" 1
50 1 9 TRP HA 1 10 GLU H 2.300 . 2.900 2.181 2.153 2.233 . 0 0 "[ . 1 . 2]" 1
51 1 9 TRP HA 1 23 ASN HA 2.400 . 3.100 2.062 1.912 2.358 . 0 0 "[ . 1 . 2]" 1
52 1 9 TRP HA 1 23 ASN HB2 3.200 . 4.500 3.193 2.867 3.580 . 0 0 "[ . 1 . 2]" 1
53 1 9 TRP HA 1 23 ASN HB3 3.400 . 4.800 4.522 4.244 4.799 . 0 0 "[ . 1 . 2]" 1
54 1 9 TRP HA 1 24 HIS H 3.200 . 4.500 3.597 3.320 4.073 . 0 0 "[ . 1 . 2]" 1
55 1 9 TRP HA 1 24 HIS HD2 3.300 . 4.700 4.694 4.206 5.052 0.352 18 0 "[ . 1 . 2]" 1
56 1 9 TRP QB 1 9 TRP HD1 2.500 . 3.300 2.604 2.550 2.679 . 0 0 "[ . 1 . 2]" 1
57 1 9 TRP QB 1 9 TRP HE3 2.800 . 3.800 2.583 2.500 2.697 . 0 0 "[ . 1 . 2]" 1
58 1 9 TRP QB 1 9 TRP HE3 2.100 . 2.600 2.060 1.925 2.152 . 0 0 "[ . 1 . 2]" 1
59 1 9 TRP QB 1 10 GLU H 3.200 . 3.600 3.035 2.831 3.455 . 0 0 "[ . 1 . 2]" 1
60 1 9 TRP HD1 1 34 PRO HB2 3.400 . 4.900 4.465 3.707 5.315 0.415 15 0 "[ . 1 . 2]" 1
61 1 9 TRP HD1 1 34 PRO HB3 3.500 . 5.000 4.866 4.069 5.433 0.433 18 0 "[ . 1 . 2]" 1
62 1 9 TRP HD1 1 34 PRO QG 3.500 . 5.100 4.244 3.635 4.932 . 0 0 "[ . 1 . 2]" 1
63 1 9 TRP HE1 1 23 ASN HB2 3.500 . 5.000 4.218 4.027 4.393 . 0 0 "[ . 1 . 2]" 1
64 1 9 TRP HE1 1 23 ASN QD 3.000 . 4.100 2.639 2.395 3.753 . 0 0 "[ . 1 . 2]" 1
65 1 9 TRP HE1 1 34 PRO HB2 3.400 . 4.800 4.001 3.460 4.617 . 0 0 "[ . 1 . 2]" 1
66 1 9 TRP HE1 1 34 PRO HB3 3.400 . 4.800 3.735 3.075 4.540 . 0 0 "[ . 1 . 2]" 1
67 1 9 TRP HE3 1 10 GLU H 3.100 . 4.300 3.440 3.115 3.852 . 0 0 "[ . 1 . 2]" 1
68 1 9 TRP HE3 1 21 TYR HA 3.000 . 4.200 3.929 3.688 4.213 0.013 7 0 "[ . 1 . 2]" 1
69 1 9 TRP HE3 1 21 TYR QB 2.700 . 3.600 2.167 2.000 2.290 . 0 0 "[ . 1 . 2]" 1
70 1 9 TRP HE3 1 21 TYR QD 2.900 . 3.900 4.203 3.779 4.339 0.439 18 0 "[ . 1 . 2]" 1
71 1 9 TRP HE3 1 22 VAL H 3.000 . 4.200 3.715 3.423 4.256 0.056 17 0 "[ . 1 . 2]" 1
72 1 9 TRP HE3 1 23 ASN H 3.400 . 4.800 3.569 3.268 4.021 . 0 0 "[ . 1 . 2]" 1
73 1 9 TRP HE3 1 23 ASN HA 3.400 . 4.800 3.844 3.625 4.123 . 0 0 "[ . 1 . 2]" 1
74 1 9 TRP HE3 1 23 ASN HB2 3.100 . 4.300 3.143 2.997 3.295 . 0 0 "[ . 1 . 2]" 1
75 1 9 TRP HE3 1 30 THR MG 3.000 . 4.100 3.709 3.239 4.299 0.199 1 0 "[ . 1 . 2]" 1
76 1 9 TRP HE3 1 34 PRO QG 3.400 . 4.100 3.305 2.750 3.661 . 0 0 "[ . 1 . 2]" 1
77 1 9 TRP HH2 1 9 TRP HZ3 2.000 . 2.500 2.439 2.435 2.444 . 0 0 "[ . 1 . 2]" 1
78 1 9 TRP HH2 1 23 ASN HB2 3.300 . 4.700 3.840 3.585 4.148 . 0 0 "[ . 1 . 2]" 1
79 1 9 TRP HH2 1 28 THR HB 3.200 . 4.500 2.912 2.251 4.802 0.302 10 0 "[ . 1 . 2]" 1
80 1 9 TRP HH2 1 28 THR MG 2.700 . 3.600 3.524 2.306 3.928 0.328 13 0 "[ . 1 . 2]" 1
81 1 9 TRP HH2 1 30 THR MG 2.400 . 3.100 2.707 2.074 3.128 0.028 6 0 "[ . 1 . 2]" 1
82 1 9 TRP HZ2 1 23 ASN HB2 3.200 . 4.500 3.810 3.546 4.134 . 0 0 "[ . 1 . 2]" 1
83 1 9 TRP HZ2 1 23 ASN QD 3.000 . 4.100 3.204 2.872 3.351 . 0 0 "[ . 1 . 2]" 1
84 1 9 TRP HZ2 1 28 THR MG 3.400 . 4.900 4.525 3.217 5.217 0.317 5 0 "[ . 1 . 2]" 1
85 1 9 TRP HZ2 1 30 THR MG 3.100 . 4.300 4.347 4.024 4.683 0.383 15 0 "[ . 1 . 2]" 1
86 1 9 TRP HZ2 1 34 PRO HB2 3.300 . 4.600 4.669 3.835 5.038 0.438 14 0 "[ . 1 . 2]" 1
87 1 9 TRP HZ2 1 34 PRO HB3 3.500 . 5.000 3.441 3.068 4.070 . 0 0 "[ . 1 . 2]" 1
88 1 9 TRP HZ2 1 34 PRO QG 3.200 . 4.500 4.264 3.330 5.278 0.778 7 3 "[* . + 1- . 2]" 1
89 1 9 TRP HZ3 1 21 TYR QB 2.700 . 3.600 2.823 2.298 3.177 . 0 0 "[ . 1 . 2]" 1
90 1 9 TRP HZ3 1 23 ASN H 3.300 . 4.700 3.373 2.940 3.995 . 0 0 "[ . 1 . 2]" 1
91 1 9 TRP HZ3 1 23 ASN HB2 3.300 . 4.700 3.536 3.379 3.717 . 0 0 "[ . 1 . 2]" 1
92 1 9 TRP HZ3 1 29 THR HA 3.100 . 4.300 4.083 3.529 4.727 0.427 1 0 "[ . 1 . 2]" 1
93 1 9 TRP HZ3 1 30 THR H 3.400 . 4.800 2.821 2.292 3.250 . 0 0 "[ . 1 . 2]" 1
94 1 9 TRP HZ3 1 30 THR MG 2.300 . 3.000 2.205 1.720 2.896 . 0 0 "[ . 1 . 2]" 1
95 1 9 TRP HZ3 1 32 THR MG 3.400 . 4.900 5.287 5.242 5.342 0.442 1 0 "[ . 1 . 2]" 1
96 1 9 TRP HZ3 1 34 PRO QG 3.400 . 4.800 3.839 3.344 4.388 . 0 0 "[ . 1 . 2]" 1
97 1 10 GLU H 1 10 GLU HA 2.800 . 3.800 2.940 2.926 2.951 . 0 0 "[ . 1 . 2]" 1
98 1 10 GLU H 1 10 GLU HB2 2.800 . 3.800 2.978 2.566 3.459 . 0 0 "[ . 1 . 2]" 1
99 1 10 GLU H 1 10 GLU HB3 2.800 . 3.800 2.818 2.497 3.319 . 0 0 "[ . 1 . 2]" 1
100 1 10 GLU H 1 10 GLU HG2 3.400 . 4.900 4.521 3.972 4.872 . 0 0 "[ . 1 . 2]" 1
101 1 10 GLU H 1 10 GLU HG3 3.500 . 5.100 4.677 4.211 4.869 . 0 0 "[ . 1 . 2]" 1
102 1 10 GLU H 1 22 VAL H 2.800 . 3.800 2.995 2.752 3.417 . 0 0 "[ . 1 . 2]" 1
103 1 10 GLU H 1 22 VAL QG 3.300 . 4.700 3.057 2.788 3.405 . 0 0 "[ . 1 . 2]" 1
104 1 10 GLU H 1 23 ASN HA 3.200 . 4.500 3.089 2.723 3.392 . 0 0 "[ . 1 . 2]" 1
105 1 10 GLU H 1 24 HIS HD2 3.500 . 5.000 4.056 3.382 4.800 . 0 0 "[ . 1 . 2]" 1
106 1 10 GLU HA 1 11 GLU H 2.200 . 2.800 2.194 2.144 2.319 . 0 0 "[ . 1 . 2]" 1
107 1 10 GLU HB2 1 22 VAL QG 2.800 . 3.800 3.466 2.730 3.911 0.111 16 0 "[ . 1 . 2]" 1
108 1 10 GLU HB2 1 24 HIS HD2 2.700 . 3.600 2.484 2.061 3.158 . 0 0 "[ . 1 . 2]" 1
109 1 10 GLU HB3 1 11 GLU H 3.100 . 4.300 3.989 3.462 4.376 0.076 9 0 "[ . 1 . 2]" 1
110 1 10 GLU HB3 1 22 VAL QG 3.100 . 4.100 2.185 1.893 2.486 0.007 2 0 "[ . 1 . 2]" 1
111 1 10 GLU HB3 1 24 HIS HD2 3.000 . 4.100 3.092 2.334 4.386 0.286 7 0 "[ . 1 . 2]" 1
112 1 10 GLU HG2 1 11 GLU H 3.000 . 4.100 2.904 2.225 3.627 . 0 0 "[ . 1 . 2]" 1
113 1 10 GLU HG2 1 24 HIS HD2 3.500 . 5.000 4.866 4.228 5.371 0.371 14 0 "[ . 1 . 2]" 1
114 1 10 GLU HG3 1 11 GLU H 3.000 . 4.100 3.524 2.836 4.082 . 0 0 "[ . 1 . 2]" 1
115 1 11 GLU H 1 11 GLU QB 2.100 . 2.700 2.808 2.248 2.986 0.286 9 0 "[ . 1 . 2]" 1
116 1 11 GLU HA 1 12 ARG H 2.300 . 2.900 2.128 2.069 2.232 . 0 0 "[ . 1 . 2]" 1
117 1 11 GLU HA 1 19 THR MG 3.200 . 4.500 3.705 3.254 4.517 0.017 7 0 "[ . 1 . 2]" 1
118 1 11 GLU HA 1 21 TYR HA 2.300 . 2.900 2.361 2.163 2.561 . 0 0 "[ . 1 . 2]" 1
119 1 11 GLU HA 1 21 TYR QD 2.800 . 3.800 2.774 2.427 3.325 . 0 0 "[ . 1 . 2]" 1
120 1 11 GLU HA 1 21 TYR QE 3.400 . 4.900 4.175 3.739 4.610 . 0 0 "[ . 1 . 2]" 1
121 1 11 GLU HA 1 22 VAL H 3.600 . 5.200 3.389 2.927 3.664 . 0 0 "[ . 1 . 2]" 1
122 1 11 GLU QB 1 12 ARG H 2.400 . 3.100 3.247 2.849 3.457 0.357 12 0 "[ . 1 . 2]" 1
123 1 11 GLU QB 1 20 TYR H 3.200 . 4.500 4.680 4.296 4.849 0.349 18 0 "[ . 1 . 2]" 1
124 1 11 GLU QB 1 21 TYR QD 2.400 . 3.100 2.453 1.941 2.770 . 0 0 "[ . 1 . 2]" 1
125 1 11 GLU QB 1 21 TYR QE 2.200 . 2.800 2.513 2.029 2.939 0.139 8 0 "[ . 1 . 2]" 1
126 1 11 GLU QB 1 22 VAL H 3.500 . 5.000 5.027 4.624 5.275 0.275 6 0 "[ . 1 . 2]" 1
127 1 12 ARG H 1 12 ARG HB2 2.800 . 3.800 2.556 2.359 2.714 . 0 0 "[ . 1 . 2]" 1
128 1 12 ARG H 1 12 ARG HB3 2.700 . 3.600 3.571 3.004 3.813 0.213 18 0 "[ . 1 . 2]" 1
129 1 12 ARG H 1 12 ARG QD 3.600 . 5.200 4.644 3.993 5.202 0.002 1 0 "[ . 1 . 2]" 1
130 1 12 ARG H 1 12 ARG QG 3.200 . 4.500 3.448 2.719 4.072 . 0 0 "[ . 1 . 2]" 1
131 1 12 ARG H 1 19 THR MG 2.900 . 3.900 3.445 2.931 4.220 0.320 20 0 "[ . 1 . 2]" 1
132 1 12 ARG H 1 20 TYR H 2.800 . 3.800 3.176 2.956 3.519 . 0 0 "[ . 1 . 2]" 1
133 1 12 ARG H 1 20 TYR QD 3.400 . 4.800 4.299 4.099 4.433 . 0 0 "[ . 1 . 2]" 1
134 1 12 ARG H 1 21 TYR HA 3.000 . 4.100 3.204 2.959 3.373 . 0 0 "[ . 1 . 2]" 1
135 1 12 ARG H 1 21 TYR QD 3.200 . 4.500 4.546 4.217 4.920 0.420 1 0 "[ . 1 . 2]" 1
136 1 12 ARG H 1 22 VAL QG 3.400 . 4.800 3.446 3.184 3.744 . 0 0 "[ . 1 . 2]" 1
137 1 12 ARG HA 1 13 LYS H 2.200 . 2.800 2.608 2.422 2.804 0.004 16 0 "[ . 1 . 2]" 1
138 1 12 ARG HB2 1 13 LYS H 2.400 . 3.100 3.443 3.384 3.599 0.499 14 0 "[ . 1 . 2]" 1
139 1 12 ARG HB2 1 20 TYR H 3.300 . 4.600 4.328 3.575 4.936 0.336 7 0 "[ . 1 . 2]" 1
140 1 12 ARG HB2 1 20 TYR QD 3.300 . 4.600 3.983 3.430 4.648 0.048 14 0 "[ . 1 . 2]" 1
141 1 12 ARG HB2 1 20 TYR QE 3.000 . 4.100 3.295 2.635 3.996 . 0 0 "[ . 1 . 2]" 1
142 1 12 ARG HB2 1 22 VAL QG 3.100 . 4.300 2.510 2.132 3.123 . 0 0 "[ . 1 . 2]" 1
143 1 12 ARG HB3 1 13 LYS H 2.800 . 3.800 2.054 1.797 2.342 0.003 16 0 "[ . 1 . 2]" 1
144 1 12 ARG HB3 1 20 TYR H 3.600 . 5.200 4.689 3.907 5.204 0.004 18 0 "[ . 1 . 2]" 1
145 1 12 ARG HB3 1 20 TYR QD 3.300 . 4.600 4.373 3.804 5.036 0.436 18 0 "[ . 1 . 2]" 1
146 1 12 ARG HB3 1 20 TYR QE 3.000 . 4.100 3.186 2.683 3.807 . 0 0 "[ . 1 . 2]" 1
147 1 12 ARG HB3 1 22 VAL QG 3.200 . 4.500 3.723 3.270 3.920 . 0 0 "[ . 1 . 2]" 1
148 1 12 ARG QD 1 20 TYR QE 3.400 . 4.800 3.571 2.714 4.268 . 0 0 "[ . 1 . 2]" 1
149 1 12 ARG QD 1 22 VAL QG 2.900 . 3.400 2.493 1.814 3.292 0.186 20 0 "[ . 1 . 2]" 1
150 1 12 ARG QG 1 13 LYS H 3.200 . 4.400 3.234 1.896 4.125 0.104 17 0 "[ . 1 . 2]" 1
151 1 12 ARG QG 1 20 TYR QE 3.500 . 5.000 4.251 3.397 4.734 . 0 0 "[ . 1 . 2]" 1
152 1 13 LYS H 1 13 LYS HA 2.900 . 3.900 2.932 2.920 2.949 . 0 0 "[ . 1 . 2]" 1
153 1 13 LYS H 1 13 LYS QB 2.600 . 3.400 2.835 2.438 3.263 . 0 0 "[ . 1 . 2]" 1
154 1 13 LYS H 1 20 TYR QE 3.400 . 4.900 3.557 3.049 4.271 . 0 0 "[ . 1 . 2]" 1
155 1 13 LYS HA 1 14 ASP H 2.100 . 2.700 2.198 2.105 2.331 . 0 0 "[ . 1 . 2]" 1
156 1 13 LYS HA 1 19 THR HA 2.500 . 3.300 2.593 2.300 3.132 . 0 0 "[ . 1 . 2]" 1
157 1 13 LYS HA 1 19 THR MG 3.200 . 4.500 3.873 3.054 4.608 0.108 20 0 "[ . 1 . 2]" 1
158 1 13 LYS HA 1 20 TYR H 2.700 . 3.600 3.235 2.900 3.599 . 0 0 "[ . 1 . 2]" 1
159 1 13 LYS HA 1 20 TYR QD 2.800 . 3.800 3.283 2.790 3.831 0.031 18 0 "[ . 1 . 2]" 1
160 1 13 LYS HA 1 20 TYR QE 3.400 . 4.800 3.529 3.147 4.109 . 0 0 "[ . 1 . 2]" 1
161 1 13 LYS QB 1 14 ASP H 3.300 . 3.700 3.010 2.476 3.712 0.012 6 0 "[ . 1 . 2]" 1
162 1 13 LYS QB 1 17 GLY H 3.600 . 4.500 3.883 3.050 4.451 . 0 0 "[ . 1 . 2]" 1
163 1 13 LYS QG 1 14 ASP H 3.100 . 4.300 4.009 2.884 4.709 0.409 10 0 "[ . 1 . 2]" 1
164 1 14 ASP H 1 14 ASP HA 2.900 . 3.900 2.822 2.673 2.893 . 0 0 "[ . 1 . 2]" 1
165 1 14 ASP H 1 14 ASP QB 3.200 . 3.600 2.325 2.043 2.650 . 0 0 "[ . 1 . 2]" 1
166 1 14 ASP H 1 17 GLY H 3.300 . 4.600 3.951 3.175 4.905 0.305 10 0 "[ . 1 . 2]" 1
167 1 14 ASP H 1 18 ARG H 2.800 . 3.800 3.177 2.470 4.213 0.413 12 0 "[ . 1 . 2]" 1
168 1 14 ASP H 1 18 ARG HB2 3.600 . 5.200 3.692 2.843 4.696 . 0 0 "[ . 1 . 2]" 1
169 1 14 ASP H 1 18 ARG HB3 3.400 . 4.900 3.967 3.090 4.843 . 0 0 "[ . 1 . 2]" 1
170 1 14 ASP H 1 20 TYR QD 2.800 . 3.800 3.115 2.547 3.977 0.177 18 0 "[ . 1 . 2]" 1
171 1 14 ASP H 1 20 TYR QE 3.000 . 4.200 3.201 2.488 3.734 . 0 0 "[ . 1 . 2]" 1
172 1 14 ASP HA 1 20 TYR QE 2.900 . 3.900 2.731 2.242 3.303 . 0 0 "[ . 1 . 2]" 1
173 1 14 ASP QB 1 15 ALA H 3.500 . 4.700 2.995 2.144 3.992 . 0 0 "[ . 1 . 2]" 1
174 1 14 ASP QB 1 20 TYR QD 3.300 . 3.600 2.941 2.440 3.361 . 0 0 "[ . 1 . 2]" 1
175 1 14 ASP QB 1 20 TYR QE 3.200 . 3.600 2.918 1.878 3.696 0.096 7 0 "[ . 1 . 2]" 1
176 1 15 ALA H 1 15 ALA MB 3.000 . 4.100 2.466 2.011 3.007 . 0 0 "[ . 1 . 2]" 1
177 1 15 ALA HA 1 16 LYS H 3.400 . 4.900 3.438 2.915 3.562 . 0 0 "[ . 1 . 2]" 1
178 1 16 LYS H 1 16 LYS HA 2.700 . 3.600 2.911 2.850 2.946 . 0 0 "[ . 1 . 2]" 1
179 1 16 LYS H 1 16 LYS HB2 2.500 . 3.300 2.744 2.296 3.621 0.321 2 0 "[ . 1 . 2]" 1
180 1 16 LYS H 1 16 LYS HB3 2.800 . 3.700 3.461 2.183 3.686 . 0 0 "[ . 1 . 2]" 1
181 1 16 LYS H 1 16 LYS QG 2.600 . 3.400 2.524 1.744 3.475 0.075 1 0 "[ . 1 . 2]" 1
182 1 16 LYS H 1 17 GLY H 2.200 . 2.800 2.582 1.903 3.075 0.275 10 0 "[ . 1 . 2]" 1
183 1 16 LYS H 1 18 ARG H 3.000 . 4.100 3.468 3.072 4.091 . 0 0 "[ . 1 . 2]" 1
184 1 16 LYS HA 1 17 GLY H 2.700 . 3.600 3.191 2.642 3.559 . 0 0 "[ . 1 . 2]" 1
185 1 16 LYS HB2 1 17 GLY H 3.200 . 4.400 3.602 2.255 4.390 . 0 0 "[ . 1 . 2]" 1
186 1 16 LYS HB2 1 18 ARG H 3.300 . 4.700 3.788 2.593 5.395 0.695 2 1 "[ + . 1 . 2]" 1
187 1 16 LYS HB3 1 17 GLY H 3.100 . 4.300 4.110 3.211 4.629 0.329 12 0 "[ . 1 . 2]" 1
188 1 16 LYS QG 1 17 GLY H 3.100 . 4.300 4.089 2.802 4.515 0.215 1 0 "[ . 1 . 2]" 1
189 1 17 GLY H 1 17 GLY HA2 2.600 . 3.400 2.429 2.299 2.667 . 0 0 "[ . 1 . 2]" 1
190 1 17 GLY H 1 18 ARG H 2.400 . 3.100 2.247 1.680 3.041 0.020 16 0 "[ . 1 . 2]" 1
191 1 17 GLY HA2 1 18 ARG H 3.200 . 4.500 3.158 2.745 3.502 . 0 0 "[ . 1 . 2]" 1
192 1 18 ARG H 1 18 ARG HA 2.700 . 3.600 2.879 2.797 2.938 . 0 0 "[ . 1 . 2]" 1
193 1 18 ARG H 1 18 ARG HB2 2.500 . 3.300 2.252 2.091 2.637 . 0 0 "[ . 1 . 2]" 1
194 1 18 ARG H 1 18 ARG HB3 2.700 . 3.600 3.360 2.722 3.620 0.020 20 0 "[ . 1 . 2]" 1
195 1 18 ARG H 1 18 ARG HD2 3.700 . 5.400 4.641 2.637 5.521 0.121 13 0 "[ . 1 . 2]" 1
196 1 18 ARG H 1 18 ARG HD3 3.700 . 5.400 4.475 2.531 5.672 0.272 4 0 "[ . 1 . 2]" 1
197 1 18 ARG H 1 18 ARG QG 2.700 . 3.600 3.326 2.022 3.992 0.392 13 0 "[ . 1 . 2]" 1
198 1 18 ARG HA 1 19 THR H 2.000 . 2.500 2.194 2.098 2.395 . 0 0 "[ . 1 . 2]" 1
199 1 18 ARG HB2 1 19 THR H 3.100 . 4.300 4.314 3.920 4.608 0.308 15 0 "[ . 1 . 2]" 1
200 1 18 ARG HB2 1 31 TRP HH2 3.300 . 4.700 3.471 2.484 4.511 . 0 0 "[ . 1 . 2]" 1
201 1 18 ARG HB2 1 31 TRP HZ3 2.800 . 3.800 3.094 2.117 3.937 0.137 12 0 "[ . 1 . 2]" 1
202 1 18 ARG HB3 1 19 THR H 2.700 . 3.600 3.392 2.643 3.985 0.385 12 0 "[ . 1 . 2]" 1
203 1 18 ARG HB3 1 31 TRP HH2 3.200 . 4.500 3.056 2.044 4.141 . 0 0 "[ . 1 . 2]" 1
204 1 18 ARG HB3 1 31 TRP HZ3 2.500 . 3.300 1.894 1.758 2.374 . 0 0 "[ . 1 . 2]" 1
205 1 18 ARG HD2 1 31 TRP HZ3 3.500 . 5.000 3.974 2.699 4.899 . 0 0 "[ . 1 . 2]" 1
206 1 18 ARG HD3 1 31 TRP HZ3 3.800 . 5.600 3.891 2.582 4.978 . 0 0 "[ . 1 . 2]" 1
207 1 18 ARG QG 1 19 THR H 2.900 . 4.000 3.607 2.365 4.450 0.450 5 0 "[ . 1 . 2]" 1
208 1 18 ARG QG 1 31 TRP HZ3 3.300 . 4.700 2.951 1.981 4.121 . 0 0 "[ . 1 . 2]" 1
209 1 19 THR H 1 19 THR HB 2.200 . 2.800 2.789 2.547 3.010 0.210 16 0 "[ . 1 . 2]" 1
210 1 19 THR H 1 19 THR MG 2.800 . 3.800 3.777 3.658 3.861 0.061 18 0 "[ . 1 . 2]" 1
211 1 19 THR HA 1 20 TYR H 2.600 . 3.500 2.143 2.099 2.187 . 0 0 "[ . 1 . 2]" 1
212 1 19 THR HB 1 20 TYR H 3.400 . 4.800 4.065 3.777 4.321 . 0 0 "[ . 1 . 2]" 1
213 1 19 THR MG 1 20 TYR H 2.300 . 3.000 2.823 2.439 3.123 0.123 16 0 "[ . 1 . 2]" 1
214 1 19 THR MG 1 20 TYR HA 3.100 . 4.300 3.982 3.397 4.385 0.085 16 0 "[ . 1 . 2]" 1
215 1 19 THR MG 1 21 TYR QD 2.900 . 3.900 4.143 3.754 4.281 0.381 5 0 "[ . 1 . 2]" 1
216 1 19 THR MG 1 21 TYR QE 2.500 . 3.300 3.425 3.023 3.566 0.266 19 0 "[ . 1 . 2]" 1
217 1 20 TYR H 1 20 TYR HA 2.600 . 3.500 2.932 2.915 2.948 . 0 0 "[ . 1 . 2]" 1
218 1 20 TYR H 1 20 TYR QB 2.500 . 3.300 3.016 2.828 3.174 . 0 0 "[ . 1 . 2]" 1
219 1 20 TYR H 1 20 TYR QD 2.500 . 3.300 2.565 2.272 2.871 . 0 0 "[ . 1 . 2]" 1
220 1 20 TYR H 1 20 TYR QE 3.400 . 4.900 4.169 3.956 4.510 . 0 0 "[ . 1 . 2]" 1
221 1 20 TYR HA 1 20 TYR QD 3.000 . 4.100 3.742 3.721 3.753 . 0 0 "[ . 1 . 2]" 1
222 1 20 TYR HA 1 20 TYR QE 3.600 . 5.200 5.662 5.643 5.679 0.479 9 0 "[ . 1 . 2]" 1
223 1 20 TYR HA 1 21 TYR H 2.500 . 3.300 2.376 2.261 2.462 . 0 0 "[ . 1 . 2]" 1
224 1 20 TYR HA 1 21 TYR QD 2.900 . 3.900 3.688 3.095 4.050 0.150 10 0 "[ . 1 . 2]" 1
225 1 20 TYR HA 1 31 TRP HE3 3.100 . 4.300 3.984 3.620 4.396 0.096 13 0 "[ . 1 . 2]" 1
226 1 20 TYR HA 1 31 TRP HZ3 3.400 . 4.800 5.052 4.649 5.228 0.428 14 0 "[ . 1 . 2]" 1
227 1 20 TYR QB 1 20 TYR QD 2.100 . 2.600 2.135 2.129 2.139 . 0 0 "[ . 1 . 2]" 1
228 1 20 TYR QB 1 20 TYR QE 3.000 . 4.100 3.929 3.921 3.934 . 0 0 "[ . 1 . 2]" 1
229 1 20 TYR QB 1 21 TYR H 2.300 . 2.900 2.505 2.320 2.841 . 0 0 "[ . 1 . 2]" 1
230 1 20 TYR QB 1 21 TYR QD 3.100 . 4.300 4.616 4.323 4.775 0.475 5 0 "[ . 1 . 2]" 1
231 1 20 TYR QB 1 30 THR H 3.400 . 4.800 4.312 4.023 4.712 . 0 0 "[ . 1 . 2]" 1
232 1 20 TYR QB 1 31 TRP HA 2.700 . 3.600 2.843 2.553 3.211 . 0 0 "[ . 1 . 2]" 1
233 1 20 TYR QB 1 31 TRP HD1 2.900 . 3.900 4.053 3.778 4.148 0.248 17 0 "[ . 1 . 2]" 1
234 1 20 TYR QB 1 31 TRP HE1 3.200 . 4.500 3.904 3.595 4.196 . 0 0 "[ . 1 . 2]" 1
235 1 20 TYR QB 1 31 TRP HE3 2.600 . 3.500 3.184 2.733 3.538 0.038 10 0 "[ . 1 . 2]" 1
236 1 20 TYR QD 1 21 TYR H 2.800 . 3.700 3.374 3.166 3.918 0.218 11 0 "[ . 1 . 2]" 1
237 1 20 TYR QD 1 22 VAL QG 2.700 . 3.600 3.604 3.371 3.676 0.076 17 0 "[ . 1 . 2]" 1
238 1 20 TYR QD 1 29 THR HA 3.700 . 5.400 3.726 3.371 4.141 . 0 0 "[ . 1 . 2]" 1
239 1 20 TYR QD 1 29 THR HB 2.800 . 3.800 4.112 3.907 4.160 0.360 11 0 "[ . 1 . 2]" 1
240 1 20 TYR QD 1 29 THR MG 2.300 . 3.000 2.472 2.093 2.972 . 0 0 "[ . 1 . 2]" 1
241 1 20 TYR QD 1 30 THR H 3.500 . 5.100 3.955 3.568 4.462 . 0 0 "[ . 1 . 2]" 1
242 1 20 TYR QD 1 31 TRP HE3 3.500 . 5.000 4.886 4.361 5.372 0.372 1 0 "[ . 1 . 2]" 1
243 1 20 TYR QD 1 31 TRP HZ3 3.000 . 4.100 3.995 3.389 4.546 0.446 6 0 "[ . 1 . 2]" 1
244 1 20 TYR QE 1 22 VAL HB 3.100 . 4.300 2.458 1.968 3.188 . 0 0 "[ . 1 . 2]" 1
245 1 20 TYR QE 1 22 VAL QG 2.400 . 3.100 2.933 2.669 3.285 0.185 3 0 "[ . 1 . 2]" 1
246 1 20 TYR QE 1 29 THR HB 3.500 . 5.000 4.687 4.267 5.133 0.133 11 0 "[ . 1 . 2]" 1
247 1 20 TYR QE 1 29 THR MG 2.600 . 3.400 2.348 1.877 2.791 . 0 0 "[ . 1 . 2]" 1
248 1 21 TYR H 1 21 TYR QB 2.900 . 3.800 2.590 2.472 2.705 . 0 0 "[ . 1 . 2]" 1
249 1 21 TYR H 1 21 TYR QD 2.500 . 3.300 2.802 2.391 3.150 . 0 0 "[ . 1 . 2]" 1
250 1 21 TYR H 1 29 THR MG 3.500 . 5.000 4.916 4.509 5.412 0.412 13 0 "[ . 1 . 2]" 1
251 1 21 TYR H 1 30 THR H 3.100 . 4.300 3.592 3.389 4.012 . 0 0 "[ . 1 . 2]" 1
252 1 21 TYR H 1 30 THR MG 3.100 . 4.300 3.256 2.935 3.770 . 0 0 "[ . 1 . 2]" 1
253 1 21 TYR HA 1 21 TYR QD 2.500 . 3.300 2.732 2.414 3.055 . 0 0 "[ . 1 . 2]" 1
254 1 21 TYR HA 1 21 TYR QE 3.200 . 4.500 4.640 4.540 4.777 0.277 14 0 "[ . 1 . 2]" 1
255 1 21 TYR HA 1 22 VAL H 2.200 . 2.800 2.094 2.055 2.136 . 0 0 "[ . 1 . 2]" 1
256 1 21 TYR HA 1 22 VAL QG 3.100 . 4.300 3.512 3.390 3.596 . 0 0 "[ . 1 . 2]" 1
257 1 21 TYR QB 1 21 TYR QD 2.200 . 2.800 2.133 2.127 2.143 . 0 0 "[ . 1 . 2]" 1
258 1 21 TYR QB 1 21 TYR QE 2.900 . 4.000 3.928 3.924 3.933 . 0 0 "[ . 1 . 2]" 1
259 1 21 TYR QB 1 22 VAL H 2.800 . 3.800 3.263 3.135 3.415 . 0 0 "[ . 1 . 2]" 1
260 1 21 TYR QB 1 30 THR H 3.400 . 4.800 3.577 3.341 3.880 . 0 0 "[ . 1 . 2]" 1
261 1 21 TYR QB 1 30 THR MG 2.500 . 3.000 2.195 2.008 2.399 . 0 0 "[ . 1 . 2]" 1
262 1 21 TYR QB 1 34 PRO QG 3.200 . 4.500 3.063 2.645 3.614 . 0 0 "[ . 1 . 2]" 1
263 1 21 TYR QD 1 22 VAL H 3.300 . 4.700 4.269 4.090 4.510 . 0 0 "[ . 1 . 2]" 1
264 1 21 TYR QD 1 30 THR MG 2.600 . 3.400 2.691 2.208 3.301 . 0 0 "[ . 1 . 2]" 1
265 1 21 TYR QD 1 31 TRP HA 2.900 . 3.900 3.550 2.829 4.141 0.241 3 0 "[ . 1 . 2]" 1
266 1 21 TYR QD 1 32 THR H 3.600 . 5.200 3.125 2.249 4.023 . 0 0 "[ . 1 . 2]" 1
267 1 21 TYR QD 1 33 ARG H 3.500 . 5.100 4.750 3.844 5.100 . 0 0 "[ . 1 . 2]" 1
268 1 21 TYR QD 1 33 ARG QD 2.900 . 3.900 4.548 3.494 5.579 1.679 14 12 "[* **. ** -* *+.* * *]" 1
269 1 21 TYR QD 1 33 ARG QG 3.400 . 4.800 4.664 3.766 5.037 0.237 5 0 "[ . 1 . 2]" 1
270 1 21 TYR QD 1 34 PRO QD 3.100 . 4.300 3.006 2.513 3.509 . 0 0 "[ . 1 . 2]" 1
271 1 21 TYR QD 1 34 PRO QG 3.600 . 5.200 3.787 3.309 4.656 . 0 0 "[ . 1 . 2]" 1
272 1 21 TYR QE 1 30 THR MG 3.300 . 4.700 4.462 3.907 5.035 0.335 11 0 "[ . 1 . 2]" 1
273 1 21 TYR QE 1 31 TRP HA 3.300 . 4.600 4.569 3.980 5.059 0.459 11 0 "[ . 1 . 2]" 1
274 1 21 TYR QE 1 33 ARG H 2.800 . 3.800 3.971 3.119 4.148 0.348 19 0 "[ . 1 . 2]" 1
275 1 21 TYR QE 1 33 ARG QD 3.200 . 3.800 2.951 2.255 3.786 . 0 0 "[ . 1 . 2]" 1
276 1 21 TYR QE 1 33 ARG QG 3.700 . 3.900 3.257 2.137 4.069 0.169 16 0 "[ . 1 . 2]" 1
277 1 21 TYR QE 1 34 PRO QD 3.500 . 4.700 3.537 3.051 4.422 . 0 0 "[ . 1 . 2]" 1
278 1 22 VAL H 1 22 VAL HB 2.600 . 3.500 3.174 3.096 3.229 . 0 0 "[ . 1 . 2]" 1
279 1 22 VAL H 1 22 VAL QG 2.700 . 3.600 2.049 1.908 2.121 . 0 0 "[ . 1 . 2]" 1
280 1 22 VAL HA 1 29 THR HA 2.400 . 3.100 2.307 2.068 2.510 . 0 0 "[ . 1 . 2]" 1
281 1 22 VAL HA 1 29 THR MG 2.900 . 3.900 2.772 2.081 3.182 . 0 0 "[ . 1 . 2]" 1
282 1 22 VAL HB 1 23 ASN H 3.100 . 4.300 4.250 4.189 4.322 0.022 2 0 "[ . 1 . 2]" 1
283 1 22 VAL HB 1 29 THR HA 3.400 . 4.800 3.394 2.932 3.840 . 0 0 "[ . 1 . 2]" 1
284 1 22 VAL QG 1 23 ASN H 2.800 . 3.500 2.910 2.710 3.064 . 0 0 "[ . 1 . 2]" 1
285 1 22 VAL QG 1 24 HIS HA 3.300 . 4.100 3.420 3.092 3.666 . 0 0 "[ . 1 . 2]" 1
286 1 22 VAL QG 1 24 HIS HD2 3.500 . 4.000 3.556 2.728 4.314 0.314 7 0 "[ . 1 . 2]" 1
287 1 22 VAL QG 1 24 HIS HE1 3.100 . 3.300 3.013 2.582 3.280 . 0 0 "[ . 1 . 2]" 1
288 1 22 VAL QG 1 27 ARG HA 3.200 . 4.500 3.950 3.315 4.468 . 0 0 "[ . 1 . 2]" 1
289 1 22 VAL QG 1 29 THR HA 2.900 . 4.000 3.325 2.781 3.645 . 0 0 "[ . 1 . 2]" 1
290 1 22 VAL QG 1 29 THR MG 2.400 . 3.100 2.268 1.962 2.833 . 0 0 "[ . 1 . 2]" 1
291 1 23 ASN H 1 23 ASN HA 2.900 . 4.000 2.903 2.883 2.920 . 0 0 "[ . 1 . 2]" 1
292 1 23 ASN H 1 23 ASN HB2 2.800 . 3.800 2.715 2.602 2.805 . 0 0 "[ . 1 . 2]" 1
293 1 23 ASN H 1 23 ASN HB3 2.600 . 3.500 2.476 2.349 2.585 . 0 0 "[ . 1 . 2]" 1
294 1 23 ASN H 1 28 THR H 3.200 . 4.400 3.181 2.914 3.749 . 0 0 "[ . 1 . 2]" 1
295 1 23 ASN H 1 28 THR MG 3.700 . 5.400 4.879 2.796 5.199 . 0 0 "[ . 1 . 2]" 1
296 1 23 ASN H 1 29 THR HA 3.000 . 4.100 3.500 3.137 3.787 . 0 0 "[ . 1 . 2]" 1
297 1 23 ASN H 1 29 THR MG 3.100 . 4.300 4.226 3.610 4.686 0.386 13 0 "[ . 1 . 2]" 1
298 1 23 ASN HA 1 23 ASN QD 3.500 . 5.000 3.612 3.153 4.157 . 0 0 "[ . 1 . 2]" 1
299 1 23 ASN HA 1 24 HIS H 2.600 . 3.400 2.155 2.114 2.217 . 0 0 "[ . 1 . 2]" 1
300 1 23 ASN HB2 1 23 ASN QD 2.900 . 4.000 2.195 2.079 2.716 . 0 0 "[ . 1 . 2]" 1
301 1 23 ASN HB2 1 24 HIS H 3.500 . 5.000 4.307 4.170 4.468 . 0 0 "[ . 1 . 2]" 1
302 1 23 ASN HB2 1 28 THR H 3.500 . 5.000 4.026 3.749 4.159 . 0 0 "[ . 1 . 2]" 1
303 1 23 ASN HB3 1 23 ASN QD 3.000 . 4.100 2.910 2.248 3.188 . 0 0 "[ . 1 . 2]" 1
304 1 23 ASN HB3 1 28 THR H 2.800 . 3.800 2.354 2.102 2.559 . 0 0 "[ . 1 . 2]" 1
305 1 23 ASN QD 1 26 ASN QB 3.100 . 4.300 2.974 2.109 3.974 . 0 0 "[ . 1 . 2]" 1
306 1 24 HIS H 1 24 HIS HB2 2.800 . 3.800 2.376 2.253 2.518 . 0 0 "[ . 1 . 2]" 1
307 1 24 HIS H 1 24 HIS HB3 3.100 . 4.300 3.599 3.542 3.642 . 0 0 "[ . 1 . 2]" 1
308 1 24 HIS H 1 24 HIS HD2 3.600 . 5.200 3.110 2.415 3.823 . 0 0 "[ . 1 . 2]" 1
309 1 24 HIS H 1 25 ASN H 3.300 . 4.700 2.420 2.234 3.057 . 0 0 "[ . 1 . 2]" 1
310 1 24 HIS HA 1 25 ASN H 3.400 . 4.900 3.379 2.801 3.554 . 0 0 "[ . 1 . 2]" 1
311 1 24 HIS HA 1 27 ARG H 3.200 . 4.500 3.498 3.145 3.787 . 0 0 "[ . 1 . 2]" 1
312 1 24 HIS HA 1 27 ARG HA 3.000 . 4.100 3.301 2.973 3.575 . 0 0 "[ . 1 . 2]" 1
313 1 24 HIS HB2 1 24 HIS HD2 2.500 . 3.300 2.748 2.682 2.920 . 0 0 "[ . 1 . 2]" 1
314 1 24 HIS HB2 1 25 ASN H 3.200 . 4.500 3.268 2.826 4.187 . 0 0 "[ . 1 . 2]" 1
315 1 24 HIS HB3 1 24 HIS HD2 2.700 . 3.600 3.822 3.644 3.943 0.343 3 0 "[ . 1 . 2]" 1
316 1 24 HIS HB3 1 25 ASN H 3.400 . 4.800 3.977 3.447 4.405 . 0 0 "[ . 1 . 2]" 1
317 1 25 ASN H 1 25 ASN HA 2.800 . 3.800 2.894 2.852 2.939 . 0 0 "[ . 1 . 2]" 1
318 1 25 ASN H 1 25 ASN HB2 2.700 . 3.600 2.803 2.105 3.718 0.118 16 0 "[ . 1 . 2]" 1
319 1 25 ASN H 1 25 ASN HB3 2.900 . 3.900 3.064 2.114 3.698 . 0 0 "[ . 1 . 2]" 1
320 1 25 ASN H 1 25 ASN HD21 3.400 . 4.900 4.144 2.532 5.010 0.110 1 0 "[ . 1 . 2]" 1
321 1 25 ASN H 1 26 ASN H 2.800 . 3.800 2.391 1.992 2.737 . 0 0 "[ . 1 . 2]" 1
322 1 25 ASN H 1 27 ARG H 3.300 . 4.700 3.336 2.272 3.792 . 0 0 "[ . 1 . 2]" 1
323 1 25 ASN HB2 1 25 ASN HD21 2.600 . 3.500 2.693 2.133 3.481 . 0 0 "[ . 1 . 2]" 1
324 1 25 ASN HB2 1 25 ASN HD22 3.000 . 4.100 3.687 3.445 4.059 . 0 0 "[ . 1 . 2]" 1
325 1 25 ASN HB3 1 25 ASN HD21 2.900 . 3.900 2.659 2.114 3.453 . 0 0 "[ . 1 . 2]" 1
326 1 26 ASN H 1 26 ASN QB 2.700 . 3.600 2.332 2.255 2.446 . 0 0 "[ . 1 . 2]" 1
327 1 26 ASN H 1 27 ARG H 2.500 . 3.300 2.268 2.028 2.647 . 0 0 "[ . 1 . 2]" 1
328 1 26 ASN H 1 27 ARG HA 3.400 . 4.800 4.437 4.213 4.624 . 0 0 "[ . 1 . 2]" 1
329 1 26 ASN QB 1 26 ASN HD21 2.600 . 3.400 2.230 2.092 2.895 . 0 0 "[ . 1 . 2]" 1
330 1 26 ASN QB 1 26 ASN HD22 2.700 . 3.600 3.260 3.205 3.513 . 0 0 "[ . 1 . 2]" 1
331 1 26 ASN QB 1 27 ARG H 3.400 . 4.900 3.298 2.831 3.739 . 0 0 "[ . 1 . 2]" 1
332 1 26 ASN QB 1 28 THR MG 3.000 . 4.100 3.547 1.981 4.173 0.073 5 0 "[ . 1 . 2]" 1
333 1 26 ASN HD21 1 28 THR MG 3.200 . 4.500 3.285 2.057 4.933 0.433 16 0 "[ . 1 . 2]" 1
334 1 26 ASN HD22 1 28 THR MG 3.100 . 4.300 3.874 2.364 5.035 0.735 13 2 "[ . 1 + . -]" 1
335 1 27 ARG H 1 27 ARG HA 2.100 . 2.700 2.262 2.252 2.285 . 0 0 "[ . 1 . 2]" 1
336 1 27 ARG H 1 27 ARG HB2 3.000 . 4.100 3.273 2.990 3.921 . 0 0 "[ . 1 . 2]" 1
337 1 27 ARG H 1 27 ARG HB3 3.100 . 4.300 3.882 2.896 4.080 . 0 0 "[ . 1 . 2]" 1
338 1 27 ARG H 1 27 ARG QG 2.600 . 3.500 3.397 2.499 3.888 0.388 7 0 "[ . 1 . 2]" 1
339 1 27 ARG H 1 28 THR H 2.700 . 3.600 2.813 2.553 3.170 . 0 0 "[ . 1 . 2]" 1
340 1 27 ARG HA 1 28 THR H 2.600 . 3.400 2.700 2.542 2.935 . 0 0 "[ . 1 . 2]" 1
341 1 27 ARG HB2 1 28 THR H 3.600 . 5.200 4.468 4.275 4.609 . 0 0 "[ . 1 . 2]" 1
342 1 27 ARG HB3 1 28 THR H 3.400 . 4.900 4.330 4.124 4.665 . 0 0 "[ . 1 . 2]" 1
343 1 28 THR H 1 28 THR HB 2.700 . 3.600 3.297 3.078 3.771 0.171 13 0 "[ . 1 . 2]" 1
344 1 28 THR H 1 28 THR MG 2.700 . 3.600 3.549 2.003 3.888 0.288 14 0 "[ . 1 . 2]" 1
345 1 28 THR HA 1 29 THR H 2.600 . 3.500 2.167 2.112 2.265 . 0 0 "[ . 1 . 2]" 1
346 1 28 THR HB 1 29 THR H 2.400 . 3.100 3.476 3.239 3.562 0.462 10 0 "[ . 1 . 2]" 1
347 1 28 THR MG 1 29 THR H 2.800 . 3.800 3.025 2.391 3.921 0.121 13 0 "[ . 1 . 2]" 1
348 1 28 THR MG 1 29 THR HA 3.300 . 4.700 4.857 4.402 5.516 0.816 13 2 "[ . 1 + . -2]" 1
349 1 28 THR MG 1 30 THR HA 3.100 . 4.300 5.132 4.221 5.487 1.187 13 16 "[ ***.-******+ .*****]" 1
350 1 29 THR H 1 29 THR HA 2.900 . 4.000 2.944 2.931 2.955 . 0 0 "[ . 1 . 2]" 1
351 1 29 THR H 1 29 THR HB 2.800 . 3.800 3.316 3.161 3.457 . 0 0 "[ . 1 . 2]" 1
352 1 29 THR H 1 29 THR MG 2.900 . 3.900 3.652 3.496 3.785 . 0 0 "[ . 1 . 2]" 1
353 1 29 THR HA 1 30 THR H 2.400 . 3.100 2.188 2.127 2.307 . 0 0 "[ . 1 . 2]" 1
354 1 29 THR HA 1 30 THR MG 3.000 . 4.200 4.505 3.998 5.267 1.067 13 6 "[* -* * + * 2]" 1
355 1 29 THR HB 1 30 THR H 2.800 . 3.800 3.975 3.788 4.205 0.405 7 0 "[ . 1 . 2]" 1
356 1 29 THR MG 1 30 THR H 2.700 . 3.600 3.576 3.396 3.831 0.231 13 0 "[ . 1 . 2]" 1
357 1 30 THR H 1 30 THR HB 3.400 . 4.800 2.715 2.152 3.155 . 0 0 "[ . 1 . 2]" 1
358 1 30 THR H 1 30 THR MG 2.500 . 3.300 2.709 2.133 3.531 0.231 1 0 "[ . 1 . 2]" 1
359 1 30 THR MG 1 32 THR H 2.600 . 3.500 2.083 1.752 2.652 . 0 0 "[ . 1 . 2]" 1
360 1 30 THR MG 1 34 PRO QD 2.800 . 3.800 3.209 2.676 3.395 . 0 0 "[ . 1 . 2]" 1
361 1 30 THR MG 1 34 PRO QG 3.200 . 4.100 3.153 2.343 4.587 0.487 7 0 "[ . 1 . 2]" 1
362 1 31 TRP H 1 31 TRP HA 2.900 . 3.900 2.936 2.928 2.947 . 0 0 "[ . 1 . 2]" 1
363 1 31 TRP H 1 31 TRP HB2 2.600 . 3.400 2.496 2.371 2.620 . 0 0 "[ . 1 . 2]" 1
364 1 31 TRP H 1 31 TRP HB3 2.900 . 3.900 3.641 3.581 3.664 . 0 0 "[ . 1 . 2]" 1
365 1 31 TRP H 1 31 TRP HD1 3.000 . 4.200 2.502 2.062 3.074 . 0 0 "[ . 1 . 2]" 1
366 1 31 TRP H 1 32 THR H 2.600 . 3.400 2.645 2.028 3.484 0.084 1 0 "[ . 1 . 2]" 1
367 1 31 TRP HA 1 31 TRP HD1 3.100 . 4.300 3.827 3.692 3.936 . 0 0 "[ . 1 . 2]" 1
368 1 31 TRP HA 1 31 TRP HE3 2.600 . 3.400 3.583 3.374 3.680 0.280 17 0 "[ . 1 . 2]" 1
369 1 31 TRP HA 1 32 THR H 3.000 . 4.100 2.927 2.486 3.402 . 0 0 "[ . 1 . 2]" 1
370 1 31 TRP HB2 1 31 TRP HD1 2.400 . 3.100 2.738 2.673 2.795 . 0 0 "[ . 1 . 2]" 1
371 1 31 TRP HB2 1 31 TRP HE3 3.000 . 4.100 3.874 3.829 3.919 . 0 0 "[ . 1 . 2]" 1
372 1 31 TRP HB2 1 32 THR H 3.100 . 4.300 3.958 3.152 4.451 0.151 13 0 "[ . 1 . 2]" 1
373 1 31 TRP HB3 1 31 TRP HD1 2.500 . 3.300 3.782 3.766 3.794 0.494 17 0 "[ . 1 . 2]" 1
374 1 31 TRP HB3 1 31 TRP HE3 2.600 . 3.400 2.347 2.326 2.369 . 0 0 "[ . 1 . 2]" 1
375 1 31 TRP HB3 1 32 THR H 3.700 . 5.400 4.339 3.881 4.425 . 0 0 "[ . 1 . 2]" 1
376 1 32 THR H 1 32 THR HA 2.800 . 3.800 2.906 2.837 2.946 . 0 0 "[ . 1 . 2]" 1
377 1 32 THR H 1 32 THR HB 2.500 . 3.300 2.720 2.155 3.304 0.004 15 0 "[ . 1 . 2]" 1
378 1 32 THR H 1 32 THR MG 2.900 . 3.900 2.827 2.229 3.669 . 0 0 "[ . 1 . 2]" 1
379 1 32 THR HA 1 33 ARG H 2.000 . 2.500 2.353 2.221 2.545 0.045 15 0 "[ . 1 . 2]" 1
380 1 32 THR MG 1 33 ARG H 2.500 . 3.300 2.844 2.322 3.525 0.225 18 0 "[ . 1 . 2]" 1
381 1 33 ARG H 1 33 ARG QB 2.100 . 2.600 2.204 2.059 2.769 0.169 18 0 "[ . 1 . 2]" 1
382 1 33 ARG H 1 33 ARG QD 3.300 . 3.800 3.292 2.196 3.827 0.027 12 0 "[ . 1 . 2]" 1
383 1 33 ARG H 1 33 ARG QG 3.600 . 4.500 3.302 1.926 4.018 0.074 18 0 "[ . 1 . 2]" 1
384 1 33 ARG QB 1 34 PRO QD 3.500 . 4.800 3.304 2.955 3.624 . 0 0 "[ . 1 . 2]" 1
385 1 33 ARG QG 1 34 PRO QD 3.400 . 4.100 3.221 2.181 4.185 0.085 18 0 "[ . 1 . 2]" 1
386 1 34 PRO HA 1 35 ILE H 2.100 . 2.600 2.256 2.131 2.662 0.062 15 0 "[ . 1 . 2]" 1
387 1 34 PRO HB2 1 35 ILE H 3.200 . 4.500 3.707 2.710 4.282 . 0 0 "[ . 1 . 2]" 1
388 1 34 PRO HB3 1 35 ILE H 3.000 . 4.100 3.772 2.455 4.491 0.391 6 0 "[ . 1 . 2]" 1
389 1 34 PRO HB3 1 36 MET H 3.300 . 4.700 4.326 3.301 5.062 0.362 17 0 "[ . 1 . 2]" 1
390 1 35 ILE H 1 35 ILE HA 2.400 . 3.100 2.852 2.253 2.949 . 0 0 "[ . 1 . 2]" 1
391 1 35 ILE H 1 35 ILE HB 2.600 . 3.400 3.284 2.763 3.707 0.307 16 0 "[ . 1 . 2]" 1
392 1 35 ILE H 1 35 ILE MD 3.000 . 4.100 2.916 2.045 4.087 . 0 0 "[ . 1 . 2]" 1
393 1 35 ILE H 1 35 ILE HG12 2.800 . 3.800 2.643 1.867 4.086 0.286 12 0 "[ . 1 . 2]" 1
394 1 35 ILE H 1 35 ILE HG13 2.700 . 3.600 2.804 1.802 4.111 0.511 15 1 "[ . 1 + 2]" 1
395 1 35 ILE H 1 35 ILE MG 2.900 . 3.900 3.504 2.759 4.062 0.162 12 0 "[ . 1 . 2]" 1
396 1 35 ILE H 1 36 MET H 2.800 . 3.800 2.851 1.954 4.036 0.236 19 0 "[ . 1 . 2]" 1
397 1 35 ILE HA 1 36 MET H 2.200 . 2.800 2.822 2.197 3.476 0.676 12 2 "[ . 1 +- . 2]" 1
398 1 35 ILE HB 1 36 MET H 2.800 . 3.800 3.975 2.253 4.304 0.504 18 2 "[ . - 1 . + 2]" 1
399 1 35 ILE MD 1 36 MET H 3.000 . 4.100 4.143 3.550 4.574 0.474 17 0 "[ . 1 . 2]" 1
400 1 35 ILE HG12 1 36 MET H 3.500 . 5.000 4.700 2.796 5.936 0.936 14 4 "[ * . 1- +. * 2]" 1
401 1 35 ILE MG 1 36 MET H 2.800 . 3.800 4.024 3.092 4.301 0.501 9 1 "[ . +1 . 2]" 1
402 1 36 MET H 1 36 MET HA 2.800 . 3.800 2.846 2.265 2.939 . 0 0 "[ . 1 . 2]" 1
403 1 36 MET H 1 36 MET HB2 3.100 . 4.300 3.270 2.641 4.051 . 0 0 "[ . 1 . 2]" 1
404 1 36 MET H 1 36 MET HB3 2.800 . 3.800 3.054 2.282 4.098 0.298 18 0 "[ . 1 . 2]" 1
405 1 36 MET H 1 36 MET QG 2.900 . 4.000 3.957 2.700 4.329 0.329 13 0 "[ . 1 . 2]" 1
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