NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
447578 |
2kqb   |
16596 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2kqb
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 668
_Distance_constraint_stats_list.Viol_count 1555
_Distance_constraint_stats_list.Viol_total 2544.395
_Distance_constraint_stats_list.Viol_max 0.564
_Distance_constraint_stats_list.Viol_rms 0.0267
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0061
_Distance_constraint_stats_list.Viol_average_violations_only 0.0655
_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 PRO 0.000 0.000 . 0 "[ . 1 . 2 .]"
1 3 LEU 0.000 0.000 . 0 "[ . 1 . 2 .]"
1 4 GLY 0.020 0.013 21 0 "[ . 1 . 2 .]"
1 5 SER 0.020 0.013 21 0 "[ . 1 . 2 .]"
1 6 GLY 0.047 0.026 23 0 "[ . 1 . 2 .]"
1 7 SER 0.001 0.001 1 0 "[ . 1 . 2 .]"
1 8 GLU 0.478 0.051 7 0 "[ . 1 . 2 .]"
1 9 GLY 0.224 0.036 25 0 "[ . 1 . 2 .]"
1 10 ASN 0.030 0.011 23 0 "[ . 1 . 2 .]"
1 11 LYS 1.874 0.071 13 0 "[ . 1 . 2 .]"
1 12 VAL 6.048 0.140 10 0 "[ . 1 . 2 .]"
1 13 LYS 6.409 0.332 20 0 "[ . 1 . 2 .]"
1 14 ARG 14.979 0.254 7 0 "[ . 1 . 2 .]"
1 15 THR 7.344 0.254 7 0 "[ . 1 . 2 .]"
1 16 SER 7.230 0.162 13 0 "[ . 1 . 2 .]"
1 17 CYS 6.213 0.213 24 0 "[ . 1 . 2 .]"
1 18 MET 1.070 0.068 2 0 "[ . 1 . 2 .]"
1 19 TYR 1.307 0.105 23 0 "[ . 1 . 2 .]"
1 20 GLY 1.435 0.198 4 0 "[ . 1 . 2 .]"
1 21 ALA 1.534 0.112 3 0 "[ . 1 . 2 .]"
1 22 ASN 0.136 0.049 10 0 "[ . 1 . 2 .]"
1 23 CYS 2.420 0.123 18 0 "[ . 1 . 2 .]"
1 24 TYR 0.528 0.130 13 0 "[ . 1 . 2 .]"
1 25 ARG 1.281 0.130 13 0 "[ . 1 . 2 .]"
1 26 LYS 0.000 0.000 . 0 "[ . 1 . 2 .]"
1 27 ASN 0.544 0.083 15 0 "[ . 1 . 2 .]"
1 28 PRO 0.560 0.083 15 0 "[ . 1 . 2 .]"
1 29 VAL 6.671 0.179 20 0 "[ . 1 . 2 .]"
1 30 HIS 7.168 0.167 15 0 "[ . 1 . 2 .]"
1 31 PHE 2.427 0.102 1 0 "[ . 1 . 2 .]"
1 32 GLN 15.670 0.179 20 0 "[ . 1 . 2 .]"
1 33 HIS 2.234 0.223 2 0 "[ . 1 . 2 .]"
1 34 PHE 4.420 0.162 13 0 "[ . 1 . 2 .]"
1 35 SER 9.111 0.213 24 0 "[ . 1 . 2 .]"
1 36 HIS 8.977 0.198 16 0 "[ . 1 . 2 .]"
1 37 PRO 2.836 0.137 20 0 "[ . 1 . 2 .]"
1 38 GLY 0.496 0.080 4 0 "[ . 1 . 2 .]"
1 39 ASP 6.443 0.296 11 0 "[ . 1 . 2 .]"
1 40 SER 0.413 0.125 11 0 "[ . 1 . 2 .]"
1 41 ASP 9.050 0.332 20 0 "[ . 1 . 2 .]"
1 42 TYR 4.871 0.186 21 0 "[ . 1 . 2 .]"
1 43 GLY 5.302 0.212 20 0 "[ . 1 . 2 .]"
1 44 GLY 10.666 0.564 17 7 "[ . * 1 **- + *2 * .]"
1 45 VAL 10.480 0.564 17 7 "[ . * 1 **- + *2 * .]"
1 46 GLN 3.729 0.201 9 0 "[ . 1 . 2 .]"
1 47 ILE 3.888 0.234 15 0 "[ . 1 . 2 .]"
1 48 VAL 1.668 0.101 2 0 "[ . 1 . 2 .]"
1 49 GLY 2.654 0.213 12 0 "[ . 1 . 2 .]"
1 50 GLN 6.730 0.244 14 0 "[ . 1 . 2 .]"
1 51 ASP 0.945 0.244 14 0 "[ . 1 . 2 .]"
1 52 GLU 1.753 0.075 24 0 "[ . 1 . 2 .]"
1 53 THR 2.648 0.091 16 0 "[ . 1 . 2 .]"
1 54 ASP 1.975 0.080 6 0 "[ . 1 . 2 .]"
1 55 ASP 0.479 0.091 16 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 2 PRO QG 1 3 LEU QD 5.500 . 5.500 4.798 3.687 5.400 . 0 0 "[ . 1 . 2 .]" 1
2 1 2 PRO QD 1 3 LEU H 5.500 . 5.500 4.793 2.535 5.049 . 0 0 "[ . 1 . 2 .]" 1
3 1 3 LEU QB 1 4 GLY H 5.100 . 5.100 3.393 2.138 4.068 . 0 0 "[ . 1 . 2 .]" 1
4 1 3 LEU QD 1 4 GLY H 5.500 . 5.500 3.609 2.888 4.513 . 0 0 "[ . 1 . 2 .]" 1
5 1 4 GLY H 1 5 SER H 4.600 . 4.600 3.843 2.347 4.613 0.013 21 0 "[ . 1 . 2 .]" 1
6 1 4 GLY QA 1 6 GLY H 5.500 . 5.500 4.676 3.469 5.500 . 0 0 "[ . 1 . 2 .]" 1
7 1 5 SER H 1 6 GLY H 5.500 . 5.500 3.392 2.349 4.497 . 0 0 "[ . 1 . 2 .]" 1
8 1 5 SER QB 1 6 GLY H 5.500 . 5.500 3.480 2.188 4.084 . 0 0 "[ . 1 . 2 .]" 1
9 1 6 GLY H 1 7 SER H 5.500 . 5.500 4.000 2.907 4.713 . 0 0 "[ . 1 . 2 .]" 1
10 1 6 GLY QA 1 7 SER HA 4.800 . 4.800 4.027 4.012 4.047 . 0 0 "[ . 1 . 2 .]" 1
11 1 6 GLY QA 1 8 GLU H 5.500 . 5.500 4.792 3.635 5.526 0.026 23 0 "[ . 1 . 2 .]" 1
12 1 7 SER H 1 8 GLU H 4.900 . 4.900 3.694 2.343 4.506 . 0 0 "[ . 1 . 2 .]" 1
13 1 7 SER QB 1 8 GLU H 5.000 . 5.000 3.556 2.147 4.096 . 0 0 "[ . 1 . 2 .]" 1
14 1 7 SER QB 1 8 GLU HA 4.600 . 4.600 4.352 4.101 4.601 0.001 1 0 "[ . 1 . 2 .]" 1
15 1 8 GLU H 1 8 GLU QG 4.900 . 4.900 3.319 2.192 4.280 . 0 0 "[ . 1 . 2 .]" 1
16 1 8 GLU H 1 9 GLY H 4.800 . 4.800 3.891 2.633 4.508 . 0 0 "[ . 1 . 2 .]" 1
17 1 8 GLU QB 1 9 GLY H 5.200 . 5.200 3.192 2.148 3.966 . 0 0 "[ . 1 . 2 .]" 1
18 1 8 GLU QG 1 9 GLY H 5.300 . 5.300 3.859 2.131 4.695 . 0 0 "[ . 1 . 2 .]" 1
19 1 8 GLU QB 1 14 ARG QB 4.800 . 4.800 4.539 4.229 4.851 0.051 7 0 "[ . 1 . 2 .]" 1
20 1 8 GLU H 1 32 GLN HA 4.900 . 4.900 4.864 4.547 4.945 0.045 8 0 "[ . 1 . 2 .]" 1
21 1 8 GLU QB 1 32 GLN HA 5.200 . 5.200 4.547 3.866 5.217 0.017 23 0 "[ . 1 . 2 .]" 1
22 1 9 GLY H 1 10 ASN H 4.200 . 4.200 2.658 2.342 3.622 . 0 0 "[ . 1 . 2 .]" 1
23 1 9 GLY QA 1 10 ASN H 3.500 . 3.500 2.676 2.209 2.788 . 0 0 "[ . 1 . 2 .]" 1
24 1 9 GLY QA 1 10 ASN HA 4.800 . 4.800 4.061 4.037 4.121 . 0 0 "[ . 1 . 2 .]" 1
25 1 9 GLY QA 1 10 ASN HD21 5.500 . 5.500 4.171 2.744 5.468 . 0 0 "[ . 1 . 2 .]" 1
26 1 9 GLY QA 1 10 ASN HD22 5.500 . 5.500 4.569 3.306 5.442 . 0 0 "[ . 1 . 2 .]" 1
27 1 9 GLY H 1 11 LYS H 4.500 . 4.500 4.432 4.025 4.535 0.035 22 0 "[ . 1 . 2 .]" 1
28 1 9 GLY QA 1 11 LYS H 5.400 . 5.400 4.805 4.394 5.060 . 0 0 "[ . 1 . 2 .]" 1
29 1 9 GLY H 1 12 VAL QG 4.300 . 4.300 3.624 2.318 4.336 0.036 25 0 "[ . 1 . 2 .]" 1
30 1 9 GLY QA 1 32 GLN HA 4.100 . 4.100 2.978 1.934 4.057 . 0 0 "[ . 1 . 2 .]" 1
31 1 9 GLY QA 1 32 GLN QB 5.100 . 5.100 2.929 2.353 3.519 . 0 0 "[ . 1 . 2 .]" 1
32 1 9 GLY QA 1 33 HIS HD2 5.500 . 5.500 5.338 4.518 5.505 0.005 4 0 "[ . 1 . 2 .]" 1
33 1 10 ASN H 1 10 ASN HD21 5.500 . 5.500 3.779 2.786 4.851 . 0 0 "[ . 1 . 2 .]" 1
34 1 10 ASN H 1 11 LYS QD 5.500 . 5.500 5.118 4.529 5.511 0.011 23 0 "[ . 1 . 2 .]" 1
35 1 10 ASN QB 1 11 LYS H 4.800 . 4.800 2.705 2.110 3.963 . 0 0 "[ . 1 . 2 .]" 1
36 1 10 ASN HD21 1 11 LYS H 5.500 . 5.500 4.799 4.218 5.491 . 0 0 "[ . 1 . 2 .]" 1
37 1 10 ASN H 1 12 VAL H 4.600 . 4.600 3.521 3.005 4.080 . 0 0 "[ . 1 . 2 .]" 1
38 1 10 ASN H 1 12 VAL QG 5.500 . 5.500 2.884 2.160 3.701 . 0 0 "[ . 1 . 2 .]" 1
39 1 11 LYS H 1 11 LYS QB 3.700 . 3.700 2.694 2.282 3.281 . 0 0 "[ . 1 . 2 .]" 1
40 1 11 LYS H 1 11 LYS QG 4.800 . 4.800 3.681 2.456 4.329 . 0 0 "[ . 1 . 2 .]" 1
41 1 11 LYS HA 1 11 LYS QG 3.800 . 3.800 2.239 1.999 2.829 . 0 0 "[ . 1 . 2 .]" 1
42 1 11 LYS HA 1 11 LYS QD 3.900 . 3.900 2.893 2.011 3.948 0.048 21 0 "[ . 1 . 2 .]" 1
43 1 11 LYS H 1 12 VAL H 3.900 . 3.900 3.031 2.652 3.241 . 0 0 "[ . 1 . 2 .]" 1
44 1 11 LYS H 1 12 VAL QG 5.500 . 5.500 3.029 2.398 3.902 . 0 0 "[ . 1 . 2 .]" 1
45 1 11 LYS HA 1 12 VAL H 2.800 . 2.800 2.692 2.511 2.861 0.061 4 0 "[ . 1 . 2 .]" 1
46 1 11 LYS HA 1 12 VAL HA 4.400 . 4.400 4.458 4.447 4.471 0.071 13 0 "[ . 1 . 2 .]" 1
47 1 11 LYS HA 1 12 VAL HB 5.500 . 5.500 5.060 4.839 5.313 . 0 0 "[ . 1 . 2 .]" 1
48 1 11 LYS QB 1 12 VAL H 4.400 . 4.400 3.958 3.868 4.048 . 0 0 "[ . 1 . 2 .]" 1
49 1 12 VAL H 1 12 VAL HB 3.100 . 3.100 2.962 2.711 3.182 0.082 9 0 "[ . 1 . 2 .]" 1
50 1 12 VAL H 1 12 VAL QG 3.300 . 3.300 2.467 2.122 2.889 . 0 0 "[ . 1 . 2 .]" 1
51 1 12 VAL HA 1 12 VAL QG 3.100 . 3.100 2.189 2.049 2.304 . 0 0 "[ . 1 . 2 .]" 1
52 1 12 VAL H 1 13 LYS H 4.400 . 4.400 4.462 4.416 4.481 0.081 13 0 "[ . 1 . 2 .]" 1
53 1 12 VAL HA 1 13 LYS H 2.400 . 2.400 2.422 2.327 2.444 0.044 4 0 "[ . 1 . 2 .]" 1
54 1 12 VAL HA 1 13 LYS HA 4.500 . 4.500 4.461 4.440 4.480 . 0 0 "[ . 1 . 2 .]" 1
55 1 12 VAL HA 1 13 LYS QB 4.800 . 4.800 4.309 4.106 4.532 . 0 0 "[ . 1 . 2 .]" 1
56 1 12 VAL HB 1 13 LYS H 4.400 . 4.400 3.931 3.761 4.148 . 0 0 "[ . 1 . 2 .]" 1
57 1 12 VAL QG 1 13 LYS H 3.900 . 3.900 2.068 2.022 2.324 . 0 0 "[ . 1 . 2 .]" 1
58 1 12 VAL QG 1 13 LYS QB 4.800 . 4.800 3.378 3.216 3.630 . 0 0 "[ . 1 . 2 .]" 1
59 1 12 VAL QG 1 13 LYS QD 5.000 . 5.000 4.465 3.335 5.084 0.084 21 0 "[ . 1 . 2 .]" 1
60 1 12 VAL H 1 14 ARG QG 5.000 . 5.000 4.883 4.419 5.140 0.140 10 0 "[ . 1 . 2 .]" 1
61 1 12 VAL HA 1 14 ARG H 5.500 . 5.500 5.286 4.685 5.569 0.069 23 0 "[ . 1 . 2 .]" 1
62 1 12 VAL HB 1 14 ARG QG 5.300 . 5.300 4.724 3.547 5.424 0.124 5 0 "[ . 1 . 2 .]" 1
63 1 12 VAL QG 1 14 ARG H 4.800 . 4.800 3.419 2.885 3.955 . 0 0 "[ . 1 . 2 .]" 1
64 1 12 VAL QG 1 14 ARG HA 4.400 . 4.400 3.431 3.110 3.811 . 0 0 "[ . 1 . 2 .]" 1
65 1 12 VAL QG 1 14 ARG QB 5.400 . 5.400 4.078 3.275 4.861 . 0 0 "[ . 1 . 2 .]" 1
66 1 12 VAL QG 1 14 ARG QG 4.500 . 4.500 3.078 2.425 4.251 . 0 0 "[ . 1 . 2 .]" 1
67 1 12 VAL QG 1 14 ARG QD 5.500 . 5.500 4.438 3.706 5.528 0.028 16 0 "[ . 1 . 2 .]" 1
68 1 13 LYS H 1 13 LYS QB 3.400 . 3.400 2.179 2.096 2.365 . 0 0 "[ . 1 . 2 .]" 1
69 1 13 LYS H 1 13 LYS QG 4.300 . 4.300 3.292 2.374 4.069 . 0 0 "[ . 1 . 2 .]" 1
70 1 13 LYS H 1 13 LYS QD 4.800 . 4.800 3.478 2.168 4.604 . 0 0 "[ . 1 . 2 .]" 1
71 1 13 LYS QD 1 13 LYS QG 2.500 . 2.500 2.077 2.047 2.108 . 0 0 "[ . 1 . 2 .]" 1
72 1 13 LYS H 1 14 ARG H 4.100 . 4.100 4.097 3.687 4.201 0.101 21 0 "[ . 1 . 2 .]" 1
73 1 13 LYS HA 1 14 ARG H 2.600 . 2.600 2.318 2.221 2.546 . 0 0 "[ . 1 . 2 .]" 1
74 1 13 LYS QB 1 14 ARG H 4.400 . 4.400 3.860 3.703 4.034 . 0 0 "[ . 1 . 2 .]" 1
75 1 13 LYS QG 1 14 ARG H 4.900 . 4.900 4.180 3.645 4.736 . 0 0 "[ . 1 . 2 .]" 1
76 1 13 LYS HA 1 41 ASP H 5.500 . 5.500 5.635 5.525 5.832 0.332 20 0 "[ . 1 . 2 .]" 1
77 1 14 ARG H 1 14 ARG HA 2.700 . 2.700 2.870 2.821 2.932 0.232 23 0 "[ . 1 . 2 .]" 1
78 1 14 ARG H 1 14 ARG QB 3.500 . 3.500 2.134 2.094 2.538 . 0 0 "[ . 1 . 2 .]" 1
79 1 14 ARG H 1 14 ARG QG 3.500 . 3.500 2.980 2.041 3.257 . 0 0 "[ . 1 . 2 .]" 1
80 1 14 ARG H 1 14 ARG QD 5.000 . 5.000 4.342 3.728 4.598 . 0 0 "[ . 1 . 2 .]" 1
81 1 14 ARG HA 1 14 ARG QG 3.800 . 3.800 2.409 2.135 3.362 . 0 0 "[ . 1 . 2 .]" 1
82 1 14 ARG HA 1 14 ARG QD 4.900 . 4.900 2.879 1.883 4.251 . 0 0 "[ . 1 . 2 .]" 1
83 1 14 ARG QB 1 14 ARG QD 3.300 . 3.300 2.230 2.068 2.390 . 0 0 "[ . 1 . 2 .]" 1
84 1 14 ARG H 1 15 THR H 4.800 . 4.800 4.710 4.654 4.746 . 0 0 "[ . 1 . 2 .]" 1
85 1 14 ARG HA 1 15 THR H 2.800 . 2.800 2.361 2.266 2.603 . 0 0 "[ . 1 . 2 .]" 1
86 1 14 ARG HA 1 15 THR HB 4.200 . 4.200 4.372 4.323 4.454 0.254 7 0 "[ . 1 . 2 .]" 1
87 1 14 ARG QB 1 15 THR H 3.500 . 3.500 2.821 2.188 3.071 . 0 0 "[ . 1 . 2 .]" 1
88 1 14 ARG QG 1 15 THR H 4.600 . 4.600 3.726 3.064 4.076 . 0 0 "[ . 1 . 2 .]" 1
89 1 14 ARG QD 1 15 THR H 5.200 . 5.200 2.910 2.072 4.815 . 0 0 "[ . 1 . 2 .]" 1
90 1 14 ARG QD 1 33 HIS H 5.500 . 5.500 4.137 3.559 4.905 . 0 0 "[ . 1 . 2 .]" 1
91 1 14 ARG QD 1 33 HIS QB 4.500 . 4.500 4.231 3.794 4.723 0.223 2 0 "[ . 1 . 2 .]" 1
92 1 14 ARG HA 1 34 PHE HA 5.000 . 5.000 4.994 4.482 5.090 0.090 9 0 "[ . 1 . 2 .]" 1
93 1 14 ARG QB 1 34 PHE HA 4.400 . 4.400 3.206 2.755 3.537 . 0 0 "[ . 1 . 2 .]" 1
94 1 14 ARG QG 1 34 PHE H 4.500 . 4.500 4.334 4.135 4.570 0.070 10 0 "[ . 1 . 2 .]" 1
95 1 14 ARG QD 1 34 PHE H 4.800 . 4.800 3.593 2.949 4.129 . 0 0 "[ . 1 . 2 .]" 1
96 1 14 ARG QD 1 34 PHE QB 5.100 . 5.100 4.546 4.126 4.695 . 0 0 "[ . 1 . 2 .]" 1
97 1 14 ARG H 1 35 SER QB 5.500 . 5.500 4.124 3.376 4.669 . 0 0 "[ . 1 . 2 .]" 1
98 1 14 ARG HA 1 35 SER H 5.000 . 5.000 4.951 4.603 5.154 0.154 10 0 "[ . 1 . 2 .]" 1
99 1 14 ARG QB 1 35 SER H 3.700 . 3.700 2.677 2.180 3.508 . 0 0 "[ . 1 . 2 .]" 1
100 1 14 ARG QB 1 35 SER QB 4.700 . 4.700 2.615 1.867 4.395 . 0 0 "[ . 1 . 2 .]" 1
101 1 14 ARG QG 1 35 SER H 4.500 . 4.500 4.430 2.365 4.639 0.139 24 0 "[ . 1 . 2 .]" 1
102 1 14 ARG QD 1 35 SER H 3.900 . 3.900 3.830 3.411 4.013 0.113 15 0 "[ . 1 . 2 .]" 1
103 1 14 ARG H 1 41 ASP QB 4.900 . 4.900 2.229 2.052 2.987 . 0 0 "[ . 1 . 2 .]" 1
104 1 14 ARG QB 1 41 ASP QB 4.900 . 4.900 2.897 2.168 4.550 . 0 0 "[ . 1 . 2 .]" 1
105 1 15 THR H 1 15 THR HB 3.300 . 3.300 2.325 2.132 2.530 . 0 0 "[ . 1 . 2 .]" 1
106 1 15 THR H 1 15 THR MG 3.800 . 3.800 2.674 2.099 3.658 . 0 0 "[ . 1 . 2 .]" 1
107 1 15 THR HA 1 15 THR MG 3.300 . 3.300 2.994 2.581 3.228 . 0 0 "[ . 1 . 2 .]" 1
108 1 15 THR H 1 16 SER H 5.000 . 5.000 4.637 4.452 4.693 . 0 0 "[ . 1 . 2 .]" 1
109 1 15 THR H 1 16 SER HA 5.500 . 5.500 5.527 5.172 5.652 0.152 12 0 "[ . 1 . 2 .]" 1
110 1 15 THR HA 1 16 SER H 3.100 . 3.100 2.320 2.224 2.640 . 0 0 "[ . 1 . 2 .]" 1
111 1 15 THR HA 1 16 SER QB 5.100 . 5.100 4.291 4.105 4.817 . 0 0 "[ . 1 . 2 .]" 1
112 1 15 THR MG 1 16 SER H 3.600 . 3.600 3.217 2.489 3.712 0.112 8 0 "[ . 1 . 2 .]" 1
113 1 15 THR MG 1 16 SER QB 5.100 . 5.100 4.334 3.510 4.934 . 0 0 "[ . 1 . 2 .]" 1
114 1 15 THR H 1 34 PHE HA 3.600 . 3.600 3.487 2.410 3.712 0.112 18 0 "[ . 1 . 2 .]" 1
115 1 15 THR H 1 35 SER H 4.200 . 4.200 3.739 3.007 4.051 . 0 0 "[ . 1 . 2 .]" 1
116 1 15 THR H 1 35 SER QB 5.500 . 5.500 4.268 2.980 5.407 . 0 0 "[ . 1 . 2 .]" 1
117 1 15 THR MG 1 35 SER H 5.500 . 5.500 3.668 2.995 4.377 . 0 0 "[ . 1 . 2 .]" 1
118 1 16 SER H 1 16 SER QB 3.300 . 3.300 2.268 2.114 2.834 . 0 0 "[ . 1 . 2 .]" 1
119 1 16 SER H 1 17 CYS H 4.800 . 4.800 4.728 4.534 4.804 0.004 21 0 "[ . 1 . 2 .]" 1
120 1 16 SER HA 1 17 CYS H 3.200 . 3.200 2.397 2.187 2.540 . 0 0 "[ . 1 . 2 .]" 1
121 1 16 SER HA 1 17 CYS HA 5.200 . 5.200 4.463 4.434 4.522 . 0 0 "[ . 1 . 2 .]" 1
122 1 16 SER HA 1 17 CYS QB 5.100 . 5.100 4.126 4.023 4.174 . 0 0 "[ . 1 . 2 .]" 1
123 1 16 SER QB 1 17 CYS H 3.900 . 3.900 3.302 2.666 3.855 . 0 0 "[ . 1 . 2 .]" 1
124 1 16 SER QB 1 20 GLY QA 5.200 . 5.200 3.832 3.014 4.585 . 0 0 "[ . 1 . 2 .]" 1
125 1 16 SER H 1 34 PHE HA 5.500 . 5.500 5.561 5.423 5.662 0.162 13 0 "[ . 1 . 2 .]" 1
126 1 16 SER H 1 35 SER QB 5.100 . 5.100 3.844 3.451 4.496 . 0 0 "[ . 1 . 2 .]" 1
127 1 16 SER HA 1 35 SER H 3.000 . 3.000 2.922 2.649 3.133 0.133 7 0 "[ . 1 . 2 .]" 1
128 1 16 SER QB 1 35 SER H 5.500 . 5.500 4.709 4.492 4.912 . 0 0 "[ . 1 . 2 .]" 1
129 1 16 SER HA 1 36 HIS H 4.600 . 4.600 4.646 4.453 4.753 0.153 8 0 "[ . 1 . 2 .]" 1
130 1 16 SER H 1 42 TYR QD 5.500 . 5.500 5.381 4.870 5.546 0.046 20 0 "[ . 1 . 2 .]" 1
131 1 16 SER HA 1 42 TYR QE 5.500 . 5.500 3.413 2.891 3.965 . 0 0 "[ . 1 . 2 .]" 1
132 1 16 SER QB 1 42 TYR QD 5.000 . 5.000 3.477 3.032 3.820 . 0 0 "[ . 1 . 2 .]" 1
133 1 16 SER QB 1 42 TYR QE 4.300 . 4.300 2.687 1.968 3.504 . 0 0 "[ . 1 . 2 .]" 1
134 1 16 SER H 1 43 GLY H 5.500 . 5.500 3.643 3.027 4.239 . 0 0 "[ . 1 . 2 .]" 1
135 1 16 SER HA 1 43 GLY H 4.900 . 4.900 3.236 2.758 3.879 . 0 0 "[ . 1 . 2 .]" 1
136 1 16 SER QB 1 43 GLY H 4.600 . 4.600 2.785 2.158 3.312 . 0 0 "[ . 1 . 2 .]" 1
137 1 16 SER H 1 44 GLY H 5.400 . 5.400 4.365 3.438 5.123 . 0 0 "[ . 1 . 2 .]" 1
138 1 16 SER HA 1 44 GLY H 5.100 . 5.100 4.481 3.868 5.082 . 0 0 "[ . 1 . 2 .]" 1
139 1 16 SER QB 1 44 GLY H 4.500 . 4.500 2.473 2.074 2.877 . 0 0 "[ . 1 . 2 .]" 1
140 1 16 SER QB 1 44 GLY QA 4.100 . 4.100 2.636 1.779 4.119 0.019 13 0 "[ . 1 . 2 .]" 1
141 1 16 SER QB 1 45 VAL H 5.500 . 5.500 3.788 2.087 5.213 . 0 0 "[ . 1 . 2 .]" 1
142 1 16 SER QB 1 45 VAL QG 5.500 . 5.500 4.166 2.709 5.112 . 0 0 "[ . 1 . 2 .]" 1
143 1 16 SER H 1 46 GLN HE21 5.500 . 5.500 4.348 3.347 5.518 0.018 18 0 "[ . 1 . 2 .]" 1
144 1 16 SER H 1 46 GLN HE22 5.500 . 5.500 4.270 2.322 5.531 0.031 3 0 "[ . 1 . 2 .]" 1
145 1 16 SER HA 1 46 GLN HE21 5.500 . 5.500 5.441 4.830 5.614 0.114 9 0 "[ . 1 . 2 .]" 1
146 1 16 SER QB 1 46 GLN H 5.500 . 5.500 4.571 2.665 5.584 0.084 9 0 "[ . 1 . 2 .]" 1
147 1 16 SER QB 1 46 GLN HE22 4.100 . 4.100 3.163 2.143 4.184 0.084 8 0 "[ . 1 . 2 .]" 1
148 1 17 CYS H 1 17 CYS QB 3.200 . 3.200 2.168 2.090 2.227 . 0 0 "[ . 1 . 2 .]" 1
149 1 17 CYS H 1 18 MET H 4.800 . 4.800 4.710 4.668 4.740 . 0 0 "[ . 1 . 2 .]" 1
150 1 17 CYS HA 1 18 MET H 3.000 . 3.000 2.392 2.275 2.476 . 0 0 "[ . 1 . 2 .]" 1
151 1 17 CYS HA 1 18 MET HA 4.700 . 4.700 4.444 4.405 4.462 . 0 0 "[ . 1 . 2 .]" 1
152 1 17 CYS HA 1 18 MET QB 4.700 . 4.700 4.563 4.249 4.707 0.007 17 0 "[ . 1 . 2 .]" 1
153 1 17 CYS HA 1 18 MET ME 5.400 . 5.400 5.114 4.041 5.460 0.060 5 0 "[ . 1 . 2 .]" 1
154 1 17 CYS QB 1 18 MET H 4.700 . 4.700 3.445 3.181 3.570 . 0 0 "[ . 1 . 2 .]" 1
155 1 17 CYS H 1 19 TYR H 5.400 . 5.400 5.151 4.944 5.505 0.105 23 0 "[ . 1 . 2 .]" 1
156 1 17 CYS HA 1 19 TYR H 4.300 . 4.300 4.208 4.038 4.381 0.081 5 0 "[ . 1 . 2 .]" 1
157 1 17 CYS QB 1 19 TYR H 4.700 . 4.700 2.953 2.672 3.380 . 0 0 "[ . 1 . 2 .]" 1
158 1 17 CYS H 1 20 GLY H 4.000 . 4.000 3.815 3.519 4.198 0.198 4 0 "[ . 1 . 2 .]" 1
159 1 17 CYS H 1 20 GLY QA 4.100 . 4.100 3.574 3.044 4.162 0.062 11 0 "[ . 1 . 2 .]" 1
160 1 17 CYS QB 1 20 GLY H 4.100 . 4.100 2.256 2.135 2.487 . 0 0 "[ . 1 . 2 .]" 1
161 1 17 CYS QB 1 20 GLY QA 4.900 . 4.900 3.338 2.580 3.714 . 0 0 "[ . 1 . 2 .]" 1
162 1 17 CYS HA 1 30 HIS HE1 5.300 . 5.300 4.849 4.213 5.332 0.032 13 0 "[ . 1 . 2 .]" 1
163 1 17 CYS QB 1 30 HIS HE1 5.100 . 5.100 4.642 4.335 4.905 . 0 0 "[ . 1 . 2 .]" 1
164 1 17 CYS H 1 34 PHE HA 5.200 . 5.200 5.024 4.346 5.283 0.083 14 0 "[ . 1 . 2 .]" 1
165 1 17 CYS H 1 34 PHE QB 4.400 . 4.400 3.446 2.637 3.919 . 0 0 "[ . 1 . 2 .]" 1
166 1 17 CYS HA 1 34 PHE QB 3.400 . 3.400 2.079 1.865 2.385 . 0 0 "[ . 1 . 2 .]" 1
167 1 17 CYS HA 1 34 PHE QD 4.100 . 4.100 2.626 2.108 3.200 . 0 0 "[ . 1 . 2 .]" 1
168 1 17 CYS HA 1 34 PHE QE 5.400 . 5.400 4.613 4.285 4.903 . 0 0 "[ . 1 . 2 .]" 1
169 1 17 CYS QB 1 34 PHE QB 3.900 . 3.900 2.650 2.300 2.990 . 0 0 "[ . 1 . 2 .]" 1
170 1 17 CYS QB 1 34 PHE QD 4.800 . 4.800 4.309 3.988 4.533 . 0 0 "[ . 1 . 2 .]" 1
171 1 17 CYS H 1 35 SER H 3.800 . 3.800 3.736 2.947 3.969 0.169 10 0 "[ . 1 . 2 .]" 1
172 1 17 CYS H 1 35 SER HA 5.000 . 5.000 5.066 4.735 5.213 0.213 24 0 "[ . 1 . 2 .]" 1
173 1 17 CYS QB 1 35 SER H 5.100 . 5.100 4.298 4.015 4.790 . 0 0 "[ . 1 . 2 .]" 1
174 1 17 CYS H 1 36 HIS H 5.500 . 5.500 5.062 4.926 5.193 . 0 0 "[ . 1 . 2 .]" 1
175 1 17 CYS H 1 36 HIS HA 4.800 . 4.800 3.380 3.211 3.513 . 0 0 "[ . 1 . 2 .]" 1
176 1 17 CYS H 1 36 HIS HD2 5.400 . 5.400 4.237 4.066 4.356 . 0 0 "[ . 1 . 2 .]" 1
177 1 17 CYS HA 1 36 HIS HD2 5.500 . 5.500 5.390 5.238 5.508 0.008 23 0 "[ . 1 . 2 .]" 1
178 1 17 CYS QB 1 36 HIS HD2 4.400 . 4.400 2.590 2.482 2.679 . 0 0 "[ . 1 . 2 .]" 1
179 1 17 CYS QB 1 36 HIS HE1 5.000 . 5.000 3.851 3.448 4.317 . 0 0 "[ . 1 . 2 .]" 1
180 1 17 CYS H 1 37 PRO QD 5.500 . 5.500 4.358 4.148 4.677 . 0 0 "[ . 1 . 2 .]" 1
181 1 17 CYS H 1 42 TYR QD 4.800 . 4.800 4.287 3.847 4.905 0.105 23 0 "[ . 1 . 2 .]" 1
182 1 18 MET H 1 18 MET QB 3.600 . 3.600 2.422 2.102 2.475 . 0 0 "[ . 1 . 2 .]" 1
183 1 18 MET H 1 18 MET QG 3.900 . 3.900 2.204 2.092 3.950 0.050 5 0 "[ . 1 . 2 .]" 1
184 1 18 MET H 1 19 TYR H 3.600 . 3.600 2.815 2.697 2.964 . 0 0 "[ . 1 . 2 .]" 1
185 1 18 MET H 1 19 TYR HA 5.500 . 5.500 5.462 5.380 5.560 0.060 7 0 "[ . 1 . 2 .]" 1
186 1 18 MET H 1 19 TYR QD 5.200 . 5.200 4.317 3.901 4.971 . 0 0 "[ . 1 . 2 .]" 1
187 1 18 MET QB 1 19 TYR H 4.400 . 4.400 3.165 2.623 3.586 . 0 0 "[ . 1 . 2 .]" 1
188 1 18 MET QB 1 19 TYR QD 5.400 . 5.400 3.828 2.641 4.628 . 0 0 "[ . 1 . 2 .]" 1
189 1 18 MET QG 1 19 TYR H 4.400 . 4.400 3.076 2.021 4.307 . 0 0 "[ . 1 . 2 .]" 1
190 1 18 MET QG 1 19 TYR QD 5.000 . 5.000 3.587 1.984 5.018 0.018 19 0 "[ . 1 . 2 .]" 1
191 1 18 MET QG 1 19 TYR QE 5.400 . 5.400 4.214 2.876 5.425 0.025 1 0 "[ . 1 . 2 .]" 1
192 1 18 MET ME 1 19 TYR QD 4.700 . 4.700 3.627 2.450 4.498 . 0 0 "[ . 1 . 2 .]" 1
193 1 18 MET ME 1 19 TYR QE 3.700 . 3.700 3.166 1.895 3.701 0.001 5 0 "[ . 1 . 2 .]" 1
194 1 18 MET H 1 20 GLY H 4.700 . 4.700 4.234 4.035 4.376 . 0 0 "[ . 1 . 2 .]" 1
195 1 18 MET HA 1 20 GLY H 4.900 . 4.900 4.402 4.254 4.566 . 0 0 "[ . 1 . 2 .]" 1
196 1 18 MET QB 1 20 GLY H 5.500 . 5.500 4.979 4.631 5.282 . 0 0 "[ . 1 . 2 .]" 1
197 1 18 MET QG 1 20 GLY H 5.500 . 5.500 4.895 4.214 5.568 0.068 17 0 "[ . 1 . 2 .]" 1
198 1 18 MET ME 1 24 TYR QE 5.500 . 5.500 4.917 3.452 5.568 0.068 2 0 "[ . 1 . 2 .]" 1
199 1 18 MET H 1 30 HIS HE1 5.500 . 5.500 4.720 3.954 5.356 . 0 0 "[ . 1 . 2 .]" 1
200 1 18 MET H 1 34 PHE QD 4.800 . 4.800 3.795 3.273 4.450 . 0 0 "[ . 1 . 2 .]" 1
201 1 18 MET ME 1 34 PHE QE 5.500 . 5.500 4.532 3.775 5.162 . 0 0 "[ . 1 . 2 .]" 1
202 1 19 TYR H 1 19 TYR QB 3.600 . 3.600 2.250 2.127 2.416 . 0 0 "[ . 1 . 2 .]" 1
203 1 19 TYR H 1 19 TYR QD 3.600 . 3.600 2.637 2.253 3.134 . 0 0 "[ . 1 . 2 .]" 1
204 1 19 TYR H 1 19 TYR QE 5.400 . 5.400 4.630 4.192 5.113 . 0 0 "[ . 1 . 2 .]" 1
205 1 19 TYR HA 1 19 TYR QE 5.500 . 5.500 4.420 4.203 4.551 . 0 0 "[ . 1 . 2 .]" 1
206 1 19 TYR H 1 20 GLY H 3.100 . 3.100 2.505 2.362 2.701 . 0 0 "[ . 1 . 2 .]" 1
207 1 19 TYR H 1 20 GLY QA 4.800 . 4.800 4.410 4.290 4.536 . 0 0 "[ . 1 . 2 .]" 1
208 1 19 TYR QB 1 20 GLY H 4.300 . 4.300 2.941 2.603 3.090 . 0 0 "[ . 1 . 2 .]" 1
209 1 19 TYR H 1 22 ASN H 5.500 . 5.500 5.351 5.131 5.549 0.049 10 0 "[ . 1 . 2 .]" 1
210 1 19 TYR HA 1 22 ASN H 5.200 . 5.200 3.997 3.860 4.141 . 0 0 "[ . 1 . 2 .]" 1
211 1 19 TYR QD 1 22 ASN QB 5.500 . 5.500 2.679 2.051 3.447 . 0 0 "[ . 1 . 2 .]" 1
212 1 19 TYR H 1 23 CYS H 5.300 . 5.300 5.070 4.746 5.284 . 0 0 "[ . 1 . 2 .]" 1
213 1 19 TYR H 1 23 CYS HA 4.300 . 4.300 4.286 4.064 4.374 0.074 9 0 "[ . 1 . 2 .]" 1
214 1 19 TYR H 1 23 CYS QB 4.500 . 4.500 4.128 3.784 4.489 . 0 0 "[ . 1 . 2 .]" 1
215 1 19 TYR HA 1 23 CYS H 5.100 . 5.100 4.969 4.722 5.141 0.041 3 0 "[ . 1 . 2 .]" 1
216 1 19 TYR QB 1 23 CYS H 4.100 . 4.100 2.419 2.292 2.557 . 0 0 "[ . 1 . 2 .]" 1
217 1 19 TYR QB 1 23 CYS HA 3.300 . 3.300 2.142 1.902 2.242 . 0 0 "[ . 1 . 2 .]" 1
218 1 19 TYR QB 1 23 CYS QB 3.700 . 3.700 2.494 1.992 2.705 . 0 0 "[ . 1 . 2 .]" 1
219 1 19 TYR QD 1 23 CYS HA 5.000 . 5.000 2.817 2.430 3.284 . 0 0 "[ . 1 . 2 .]" 1
220 1 19 TYR QD 1 23 CYS QB 5.100 . 5.100 3.820 2.907 4.318 . 0 0 "[ . 1 . 2 .]" 1
221 1 19 TYR QB 1 24 TYR H 5.100 . 5.100 3.981 3.724 4.198 . 0 0 "[ . 1 . 2 .]" 1
222 1 19 TYR QD 1 24 TYR H 5.400 . 5.400 3.894 3.193 4.439 . 0 0 "[ . 1 . 2 .]" 1
223 1 19 TYR QE 1 24 TYR QE 4.500 . 4.500 2.373 1.940 2.977 . 0 0 "[ . 1 . 2 .]" 1
224 1 19 TYR QD 1 30 HIS HE1 5.500 . 5.500 4.956 4.160 5.447 . 0 0 "[ . 1 . 2 .]" 1
225 1 20 GLY H 1 21 ALA H 4.400 . 4.400 4.168 4.084 4.317 . 0 0 "[ . 1 . 2 .]" 1
226 1 20 GLY QA 1 21 ALA H 3.400 . 3.400 2.309 2.239 2.357 . 0 0 "[ . 1 . 2 .]" 1
227 1 20 GLY QA 1 21 ALA HA 5.200 . 5.200 4.010 3.996 4.019 . 0 0 "[ . 1 . 2 .]" 1
228 1 20 GLY QA 1 21 ALA MB 4.900 . 4.900 3.716 3.645 3.805 . 0 0 "[ . 1 . 2 .]" 1
229 1 20 GLY H 1 22 ASN H 4.900 . 4.900 4.317 4.117 4.571 . 0 0 "[ . 1 . 2 .]" 1
230 1 20 GLY QA 1 22 ASN H 4.200 . 4.200 3.866 3.777 3.965 . 0 0 "[ . 1 . 2 .]" 1
231 1 20 GLY QA 1 22 ASN HD21 5.500 . 5.500 5.217 4.617 5.521 0.021 4 0 "[ . 1 . 2 .]" 1
232 1 20 GLY H 1 23 CYS H 5.200 . 5.200 4.506 4.043 4.809 . 0 0 "[ . 1 . 2 .]" 1
233 1 20 GLY H 1 23 CYS QB 4.800 . 4.800 3.987 3.377 4.214 . 0 0 "[ . 1 . 2 .]" 1
234 1 20 GLY QA 1 23 CYS H 5.500 . 5.500 4.848 4.368 5.135 . 0 0 "[ . 1 . 2 .]" 1
235 1 20 GLY H 1 36 HIS HD2 4.700 . 4.700 4.403 3.989 4.707 0.007 16 0 "[ . 1 . 2 .]" 1
236 1 20 GLY QA 1 36 HIS HA 4.700 . 4.700 4.034 3.280 4.420 . 0 0 "[ . 1 . 2 .]" 1
237 1 20 GLY QA 1 36 HIS HD2 5.300 . 5.300 4.565 3.426 5.047 . 0 0 "[ . 1 . 2 .]" 1
238 1 20 GLY H 1 37 PRO QD 5.400 . 5.400 4.588 4.429 4.742 . 0 0 "[ . 1 . 2 .]" 1
239 1 20 GLY QA 1 37 PRO QG 5.000 . 5.000 3.945 3.549 4.263 . 0 0 "[ . 1 . 2 .]" 1
240 1 20 GLY QA 1 37 PRO QD 4.200 . 4.200 2.970 2.539 3.285 . 0 0 "[ . 1 . 2 .]" 1
241 1 20 GLY QA 1 42 TYR QE 5.400 . 5.400 2.883 2.576 3.215 . 0 0 "[ . 1 . 2 .]" 1
242 1 21 ALA H 1 21 ALA MB 3.500 . 3.500 2.241 2.112 2.318 . 0 0 "[ . 1 . 2 .]" 1
243 1 21 ALA H 1 22 ASN H 3.500 . 3.500 2.429 2.334 2.603 . 0 0 "[ . 1 . 2 .]" 1
244 1 21 ALA H 1 22 ASN HD22 5.500 . 5.500 4.718 3.983 5.197 . 0 0 "[ . 1 . 2 .]" 1
245 1 21 ALA MB 1 22 ASN H 3.800 . 3.800 3.283 2.989 3.420 . 0 0 "[ . 1 . 2 .]" 1
246 1 21 ALA MB 1 22 ASN QB 5.300 . 5.300 4.202 4.051 4.338 . 0 0 "[ . 1 . 2 .]" 1
247 1 21 ALA MB 1 22 ASN HD21 5.500 . 5.500 2.963 2.299 3.614 . 0 0 "[ . 1 . 2 .]" 1
248 1 21 ALA MB 1 22 ASN HD22 5.300 . 5.300 3.281 2.509 3.622 . 0 0 "[ . 1 . 2 .]" 1
249 1 21 ALA H 1 23 CYS H 4.700 . 4.700 4.483 4.251 4.743 0.043 3 0 "[ . 1 . 2 .]" 1
250 1 21 ALA HA 1 23 CYS H 4.500 . 4.500 4.032 3.886 4.228 . 0 0 "[ . 1 . 2 .]" 1
251 1 21 ALA MB 1 23 CYS H 5.000 . 5.000 4.781 4.527 4.965 . 0 0 "[ . 1 . 2 .]" 1
252 1 21 ALA H 1 37 PRO QB 5.500 . 5.500 5.530 5.078 5.612 0.112 3 0 "[ . 1 . 2 .]" 1
253 1 21 ALA H 1 37 PRO QG 4.800 . 4.800 4.094 3.544 4.308 . 0 0 "[ . 1 . 2 .]" 1
254 1 21 ALA H 1 37 PRO QD 5.500 . 5.500 4.497 4.016 4.717 . 0 0 "[ . 1 . 2 .]" 1
255 1 21 ALA HA 1 37 PRO QB 5.200 . 5.200 4.054 3.818 4.260 . 0 0 "[ . 1 . 2 .]" 1
256 1 21 ALA HA 1 37 PRO QG 4.300 . 4.300 2.184 1.937 2.381 . 0 0 "[ . 1 . 2 .]" 1
257 1 21 ALA HA 1 37 PRO QD 4.500 . 4.500 3.249 3.028 3.515 . 0 0 "[ . 1 . 2 .]" 1
258 1 21 ALA MB 1 37 PRO QB 4.000 . 4.000 3.757 3.575 4.026 0.026 7 0 "[ . 1 . 2 .]" 1
259 1 21 ALA MB 1 37 PRO QG 3.700 . 3.700 2.733 2.420 3.086 . 0 0 "[ . 1 . 2 .]" 1
260 1 21 ALA MB 1 37 PRO QD 4.600 . 4.600 4.065 3.823 4.326 . 0 0 "[ . 1 . 2 .]" 1
261 1 21 ALA MB 1 42 TYR QE 5.500 . 5.500 5.119 4.663 5.453 . 0 0 "[ . 1 . 2 .]" 1
262 1 22 ASN H 1 22 ASN QB 3.600 . 3.600 2.314 2.201 2.472 . 0 0 "[ . 1 . 2 .]" 1
263 1 22 ASN H 1 22 ASN HD21 4.400 . 4.400 2.916 2.491 3.399 . 0 0 "[ . 1 . 2 .]" 1
264 1 22 ASN H 1 22 ASN HD22 4.900 . 4.900 4.290 3.882 4.644 . 0 0 "[ . 1 . 2 .]" 1
265 1 22 ASN HA 1 22 ASN HD22 5.500 . 5.500 4.155 3.866 4.460 . 0 0 "[ . 1 . 2 .]" 1
266 1 22 ASN H 1 23 CYS H 3.000 . 3.000 2.559 2.372 2.679 . 0 0 "[ . 1 . 2 .]" 1
267 1 22 ASN H 1 23 CYS HA 5.200 . 5.200 4.585 4.389 4.857 . 0 0 "[ . 1 . 2 .]" 1
268 1 22 ASN H 1 23 CYS QB 4.400 . 4.400 4.237 4.084 4.397 . 0 0 "[ . 1 . 2 .]" 1
269 1 22 ASN QB 1 23 CYS H 4.200 . 4.200 3.675 3.514 3.789 . 0 0 "[ . 1 . 2 .]" 1
270 1 22 ASN H 1 37 PRO QG 5.500 . 5.500 5.095 4.906 5.233 . 0 0 "[ . 1 . 2 .]" 1
271 1 23 CYS H 1 23 CYS QB 2.900 . 2.900 2.195 2.146 2.224 . 0 0 "[ . 1 . 2 .]" 1
272 1 23 CYS H 1 24 TYR H 4.700 . 4.700 4.576 4.101 4.734 0.034 13 0 "[ . 1 . 2 .]" 1
273 1 23 CYS HA 1 24 TYR H 2.900 . 2.900 2.316 2.249 2.459 . 0 0 "[ . 1 . 2 .]" 1
274 1 23 CYS HA 1 24 TYR QD 5.300 . 5.300 3.765 3.530 4.144 . 0 0 "[ . 1 . 2 .]" 1
275 1 23 CYS QB 1 24 TYR H 4.300 . 4.300 3.758 3.498 4.108 . 0 0 "[ . 1 . 2 .]" 1
276 1 23 CYS HA 1 25 ARG H 4.200 . 4.200 4.092 3.491 4.323 0.123 18 0 "[ . 1 . 2 .]" 1
277 1 23 CYS QB 1 25 ARG H 5.000 . 5.000 4.745 4.090 5.009 0.009 14 0 "[ . 1 . 2 .]" 1
278 1 23 CYS QB 1 36 HIS HD2 3.400 . 3.400 2.548 2.341 2.784 . 0 0 "[ . 1 . 2 .]" 1
279 1 23 CYS QB 1 36 HIS HE1 5.300 . 5.300 5.298 5.157 5.381 0.081 16 0 "[ . 1 . 2 .]" 1
280 1 23 CYS H 1 37 PRO QG 5.500 . 5.500 5.281 5.006 5.526 0.026 5 0 "[ . 1 . 2 .]" 1
281 1 23 CYS QB 1 37 PRO QD 4.900 . 4.900 4.442 4.236 4.658 . 0 0 "[ . 1 . 2 .]" 1
282 1 24 TYR H 1 24 TYR QB 3.500 . 3.500 2.709 2.351 2.888 . 0 0 "[ . 1 . 2 .]" 1
283 1 24 TYR H 1 24 TYR QD 3.900 . 3.900 2.532 2.170 2.856 . 0 0 "[ . 1 . 2 .]" 1
284 1 24 TYR H 1 24 TYR QE 5.500 . 5.500 4.141 4.023 4.262 . 0 0 "[ . 1 . 2 .]" 1
285 1 24 TYR QB 1 24 TYR QD 3.100 . 3.100 2.167 2.163 2.172 . 0 0 "[ . 1 . 2 .]" 1
286 1 24 TYR H 1 25 ARG H 3.400 . 3.400 2.354 2.122 2.993 . 0 0 "[ . 1 . 2 .]" 1
287 1 24 TYR H 1 25 ARG QB 5.500 . 5.500 4.562 4.273 5.183 . 0 0 "[ . 1 . 2 .]" 1
288 1 24 TYR H 1 25 ARG QG 5.300 . 5.300 3.719 3.264 4.603 . 0 0 "[ . 1 . 2 .]" 1
289 1 24 TYR QB 1 25 ARG H 4.300 . 4.300 3.530 3.462 3.653 . 0 0 "[ . 1 . 2 .]" 1
290 1 24 TYR QD 1 25 ARG H 5.200 . 5.200 3.002 2.899 3.211 . 0 0 "[ . 1 . 2 .]" 1
291 1 24 TYR QD 1 25 ARG HA 5.500 . 5.500 2.958 2.748 3.489 . 0 0 "[ . 1 . 2 .]" 1
292 1 24 TYR QD 1 25 ARG QG 5.500 . 5.500 4.312 3.996 4.680 . 0 0 "[ . 1 . 2 .]" 1
293 1 24 TYR QE 1 25 ARG H 5.300 . 5.300 3.761 3.662 3.973 . 0 0 "[ . 1 . 2 .]" 1
294 1 24 TYR QE 1 25 ARG HA 5.500 . 5.500 3.754 3.381 4.111 . 0 0 "[ . 1 . 2 .]" 1
295 1 24 TYR QE 1 25 ARG QG 5.500 . 5.500 4.327 3.528 5.630 0.130 13 0 "[ . 1 . 2 .]" 1
296 1 24 TYR QE 1 25 ARG QD 5.500 . 5.500 4.494 2.965 5.515 0.015 13 0 "[ . 1 . 2 .]" 1
297 1 25 ARG H 1 25 ARG QB 3.500 . 3.500 2.522 2.420 2.676 . 0 0 "[ . 1 . 2 .]" 1
298 1 25 ARG H 1 25 ARG QG 4.000 . 4.000 2.246 2.098 3.267 . 0 0 "[ . 1 . 2 .]" 1
299 1 25 ARG H 1 25 ARG QD 4.900 . 4.900 3.428 2.105 4.183 . 0 0 "[ . 1 . 2 .]" 1
300 1 25 ARG HA 1 25 ARG QD 5.000 . 5.000 4.156 3.702 4.442 . 0 0 "[ . 1 . 2 .]" 1
301 1 25 ARG H 1 26 LYS H 5.000 . 5.000 4.701 4.100 4.764 . 0 0 "[ . 1 . 2 .]" 1
302 1 25 ARG QB 1 26 LYS H 5.500 . 5.500 2.761 2.384 3.616 . 0 0 "[ . 1 . 2 .]" 1
303 1 25 ARG QB 1 27 ASN H 5.500 . 5.500 4.300 3.349 5.513 0.013 3 0 "[ . 1 . 2 .]" 1
304 1 25 ARG QD 1 30 HIS HE1 5.500 . 5.500 3.302 2.425 5.518 0.018 13 0 "[ . 1 . 2 .]" 1
305 1 26 LYS H 1 26 LYS QD 5.500 . 5.500 3.853 2.133 4.255 . 0 0 "[ . 1 . 2 .]" 1
306 1 26 LYS HA 1 26 LYS QG 4.000 . 4.000 3.332 3.316 3.376 . 0 0 "[ . 1 . 2 .]" 1
307 1 26 LYS HA 1 26 LYS QD 5.100 . 5.100 4.129 3.773 4.464 . 0 0 "[ . 1 . 2 .]" 1
308 1 26 LYS H 1 27 ASN H 4.700 . 4.700 3.567 2.333 4.245 . 0 0 "[ . 1 . 2 .]" 1
309 1 26 LYS QG 1 27 ASN H 5.500 . 5.500 4.120 2.715 4.406 . 0 0 "[ . 1 . 2 .]" 1
310 1 27 ASN H 1 28 PRO QD 5.500 . 5.500 4.439 4.420 4.462 . 0 0 "[ . 1 . 2 .]" 1
311 1 27 ASN HA 1 28 PRO QG 4.200 . 4.200 4.073 3.962 4.182 . 0 0 "[ . 1 . 2 .]" 1
312 1 27 ASN HA 1 28 PRO QD 3.300 . 3.300 2.146 2.035 2.259 . 0 0 "[ . 1 . 2 .]" 1
313 1 27 ASN QB 1 28 PRO HA 4.500 . 4.500 4.507 4.450 4.583 0.083 15 0 "[ . 1 . 2 .]" 1
314 1 27 ASN QB 1 28 PRO QD 4.900 . 4.900 2.450 2.075 3.035 . 0 0 "[ . 1 . 2 .]" 1
315 1 27 ASN HA 1 29 VAL H 5.200 . 5.200 4.665 4.173 5.181 . 0 0 "[ . 1 . 2 .]" 1
316 1 27 ASN QB 1 29 VAL H 4.900 . 4.900 3.238 2.305 4.169 . 0 0 "[ . 1 . 2 .]" 1
317 1 27 ASN QB 1 29 VAL QG 5.500 . 5.500 3.882 2.606 4.432 . 0 0 "[ . 1 . 2 .]" 1
318 1 27 ASN HD21 1 29 VAL HB 5.500 . 5.500 4.535 3.989 5.219 . 0 0 "[ . 1 . 2 .]" 1
319 1 27 ASN HD21 1 29 VAL QG 5.500 . 5.500 4.415 2.177 5.288 . 0 0 "[ . 1 . 2 .]" 1
320 1 27 ASN HD21 1 30 HIS H 5.500 . 5.500 4.410 3.604 5.104 . 0 0 "[ . 1 . 2 .]" 1
321 1 28 PRO QB 1 29 VAL H 4.400 . 4.400 2.835 2.370 3.378 . 0 0 "[ . 1 . 2 .]" 1
322 1 28 PRO QB 1 29 VAL QG 5.300 . 5.300 3.324 2.848 4.195 . 0 0 "[ . 1 . 2 .]" 1
323 1 28 PRO QG 1 29 VAL H 4.300 . 4.300 2.281 2.055 2.664 . 0 0 "[ . 1 . 2 .]" 1
324 1 28 PRO QG 1 29 VAL QG 4.500 . 4.500 2.716 2.276 3.571 . 0 0 "[ . 1 . 2 .]" 1
325 1 28 PRO QD 1 29 VAL H 4.200 . 4.200 2.730 2.437 3.151 . 0 0 "[ . 1 . 2 .]" 1
326 1 28 PRO QD 1 29 VAL QG 5.500 . 5.500 3.610 3.015 4.102 . 0 0 "[ . 1 . 2 .]" 1
327 1 28 PRO QD 1 30 HIS H 5.300 . 5.300 3.937 3.759 4.238 . 0 0 "[ . 1 . 2 .]" 1
328 1 28 PRO HA 1 31 PHE H 4.800 . 4.800 3.928 3.367 4.541 . 0 0 "[ . 1 . 2 .]" 1
329 1 28 PRO HA 1 31 PHE QB 4.500 . 4.500 3.566 2.848 4.254 . 0 0 "[ . 1 . 2 .]" 1
330 1 28 PRO HA 1 31 PHE QD 3.700 . 3.700 2.745 1.933 3.412 . 0 0 "[ . 1 . 2 .]" 1
331 1 28 PRO HA 1 31 PHE QE 4.900 . 4.900 4.425 3.570 4.929 0.029 25 0 "[ . 1 . 2 .]" 1
332 1 29 VAL H 1 29 VAL HB 3.100 . 3.100 2.454 2.258 2.568 . 0 0 "[ . 1 . 2 .]" 1
333 1 29 VAL H 1 29 VAL QG 3.100 . 3.100 2.261 2.083 2.458 . 0 0 "[ . 1 . 2 .]" 1
334 1 29 VAL HA 1 29 VAL QG 3.100 . 3.100 2.079 2.015 2.269 . 0 0 "[ . 1 . 2 .]" 1
335 1 29 VAL H 1 30 HIS H 3.300 . 3.300 2.743 2.284 3.158 . 0 0 "[ . 1 . 2 .]" 1
336 1 29 VAL H 1 30 HIS QB 5.500 . 5.500 4.395 3.956 4.787 . 0 0 "[ . 1 . 2 .]" 1
337 1 29 VAL HB 1 30 HIS H 3.800 . 3.800 3.119 2.856 3.967 0.167 15 0 "[ . 1 . 2 .]" 1
338 1 29 VAL QG 1 30 HIS H 4.200 . 4.200 3.278 2.089 3.503 . 0 0 "[ . 1 . 2 .]" 1
339 1 29 VAL QG 1 30 HIS HA 5.500 . 5.500 3.588 3.084 3.793 . 0 0 "[ . 1 . 2 .]" 1
340 1 29 VAL H 1 31 PHE H 4.700 . 4.700 4.392 4.185 4.587 . 0 0 "[ . 1 . 2 .]" 1
341 1 29 VAL HA 1 31 PHE H 4.700 . 4.700 4.225 4.084 4.499 . 0 0 "[ . 1 . 2 .]" 1
342 1 29 VAL QG 1 31 PHE H 5.500 . 5.500 4.567 4.067 4.718 . 0 0 "[ . 1 . 2 .]" 1
343 1 29 VAL H 1 32 GLN H 5.100 . 5.100 5.201 5.069 5.263 0.163 13 0 "[ . 1 . 2 .]" 1
344 1 29 VAL HA 1 32 GLN H 3.700 . 3.700 3.385 3.218 3.504 . 0 0 "[ . 1 . 2 .]" 1
345 1 29 VAL HA 1 32 GLN QB 3.500 . 3.500 2.984 2.752 3.193 . 0 0 "[ . 1 . 2 .]" 1
346 1 29 VAL HA 1 32 GLN QG 4.000 . 4.000 4.025 3.886 4.093 0.093 11 0 "[ . 1 . 2 .]" 1
347 1 29 VAL HA 1 32 GLN HE21 5.100 . 5.100 3.884 2.228 4.426 . 0 0 "[ . 1 . 2 .]" 1
348 1 29 VAL HA 1 32 GLN HE22 5.500 . 5.500 2.969 2.715 3.598 . 0 0 "[ . 1 . 2 .]" 1
349 1 29 VAL HB 1 32 GLN HE22 5.400 . 5.400 5.505 5.442 5.579 0.179 20 0 "[ . 1 . 2 .]" 1
350 1 29 VAL QG 1 32 GLN H 5.300 . 5.300 3.986 3.824 4.241 . 0 0 "[ . 1 . 2 .]" 1
351 1 29 VAL QG 1 32 GLN QB 5.400 . 5.400 3.029 2.746 3.525 . 0 0 "[ . 1 . 2 .]" 1
352 1 29 VAL QG 1 32 GLN HE21 5.300 . 5.300 4.781 3.871 5.325 0.025 15 0 "[ . 1 . 2 .]" 1
353 1 29 VAL QG 1 32 GLN HE22 5.500 . 5.500 4.066 3.894 4.721 . 0 0 "[ . 1 . 2 .]" 1
354 1 29 VAL HA 1 33 HIS H 5.000 . 5.000 4.816 4.565 5.028 0.028 7 0 "[ . 1 . 2 .]" 1
355 1 29 VAL QG 1 33 HIS H 5.500 . 5.500 4.043 3.786 4.349 . 0 0 "[ . 1 . 2 .]" 1
356 1 29 VAL QG 1 33 HIS QB 5.500 . 5.500 4.212 3.832 4.547 . 0 0 "[ . 1 . 2 .]" 1
357 1 29 VAL QG 1 33 HIS HD2 4.000 . 4.000 3.239 2.761 3.899 . 0 0 "[ . 1 . 2 .]" 1
358 1 29 VAL QG 1 33 HIS HE1 4.600 . 4.600 3.346 2.751 4.633 0.033 2 0 "[ . 1 . 2 .]" 1
359 1 30 HIS H 1 30 HIS QB 3.400 . 3.400 2.132 2.090 2.167 . 0 0 "[ . 1 . 2 .]" 1
360 1 30 HIS H 1 30 HIS HD2 4.800 . 4.800 4.802 4.683 4.899 0.099 19 0 "[ . 1 . 2 .]" 1
361 1 30 HIS HA 1 30 HIS HE1 5.500 . 5.500 5.224 5.124 5.320 . 0 0 "[ . 1 . 2 .]" 1
362 1 30 HIS H 1 31 PHE H 3.300 . 3.300 2.674 2.594 2.765 . 0 0 "[ . 1 . 2 .]" 1
363 1 30 HIS H 1 31 PHE HA 5.500 . 5.500 5.353 5.304 5.428 . 0 0 "[ . 1 . 2 .]" 1
364 1 30 HIS H 1 31 PHE QB 5.500 . 5.500 4.438 4.329 4.543 . 0 0 "[ . 1 . 2 .]" 1
365 1 30 HIS H 1 31 PHE QD 5.000 . 5.000 4.592 4.005 4.859 . 0 0 "[ . 1 . 2 .]" 1
366 1 30 HIS QB 1 31 PHE H 3.700 . 3.700 2.683 2.566 2.790 . 0 0 "[ . 1 . 2 .]" 1
367 1 30 HIS QB 1 31 PHE QB 4.900 . 4.900 4.462 4.349 4.552 . 0 0 "[ . 1 . 2 .]" 1
368 1 30 HIS QB 1 31 PHE QD 5.500 . 5.500 4.116 3.361 4.430 . 0 0 "[ . 1 . 2 .]" 1
369 1 30 HIS HD2 1 31 PHE H 4.700 . 4.700 3.527 3.283 3.707 . 0 0 "[ . 1 . 2 .]" 1
370 1 30 HIS HD2 1 31 PHE HA 5.100 . 5.100 3.218 3.137 3.297 . 0 0 "[ . 1 . 2 .]" 1
371 1 30 HIS HD2 1 31 PHE QD 4.800 . 4.800 3.938 2.891 4.203 . 0 0 "[ . 1 . 2 .]" 1
372 1 30 HIS HD2 1 31 PHE QE 5.500 . 5.500 4.368 3.589 4.664 . 0 0 "[ . 1 . 2 .]" 1
373 1 30 HIS HD2 1 31 PHE HZ 5.500 . 5.500 5.222 4.756 5.510 0.010 11 0 "[ . 1 . 2 .]" 1
374 1 30 HIS H 1 32 GLN H 4.000 . 4.000 4.092 4.055 4.133 0.133 12 0 "[ . 1 . 2 .]" 1
375 1 30 HIS H 1 32 GLN QB 5.200 . 5.200 5.089 4.968 5.181 . 0 0 "[ . 1 . 2 .]" 1
376 1 30 HIS HA 1 32 GLN H 4.800 . 4.800 3.965 3.851 4.211 . 0 0 "[ . 1 . 2 .]" 1
377 1 30 HIS QB 1 32 GLN H 5.200 . 5.200 4.656 4.613 4.733 . 0 0 "[ . 1 . 2 .]" 1
378 1 30 HIS QB 1 32 GLN HE22 5.500 . 5.500 5.579 5.492 5.645 0.145 14 0 "[ . 1 . 2 .]" 1
379 1 30 HIS HD2 1 32 GLN H 5.500 . 5.500 5.553 5.523 5.587 0.087 24 0 "[ . 1 . 2 .]" 1
380 1 30 HIS H 1 33 HIS H 5.200 . 5.200 4.914 4.743 5.081 . 0 0 "[ . 1 . 2 .]" 1
381 1 30 HIS HA 1 33 HIS QB 5.000 . 5.000 2.679 2.412 3.034 . 0 0 "[ . 1 . 2 .]" 1
382 1 30 HIS HA 1 33 HIS HD2 5.300 . 5.300 4.633 4.144 5.197 . 0 0 "[ . 1 . 2 .]" 1
383 1 30 HIS HA 1 34 PHE H 4.900 . 4.900 4.065 3.799 4.256 . 0 0 "[ . 1 . 2 .]" 1
384 1 30 HIS HA 1 34 PHE QD 5.200 . 5.200 3.244 2.704 3.569 . 0 0 "[ . 1 . 2 .]" 1
385 1 30 HIS QB 1 34 PHE QD 5.500 . 5.500 4.332 3.983 4.561 . 0 0 "[ . 1 . 2 .]" 1
386 1 30 HIS HE1 1 34 PHE HZ 5.500 . 5.500 5.482 5.274 5.537 0.037 10 0 "[ . 1 . 2 .]" 1
387 1 30 HIS HD2 1 36 HIS HE1 3.900 . 3.900 2.615 2.289 2.846 . 0 0 "[ . 1 . 2 .]" 1
388 1 31 PHE H 1 31 PHE QB 3.400 . 3.400 2.178 2.116 2.240 . 0 0 "[ . 1 . 2 .]" 1
389 1 31 PHE H 1 31 PHE QD 3.600 . 3.600 2.856 2.354 3.071 . 0 0 "[ . 1 . 2 .]" 1
390 1 31 PHE H 1 31 PHE QE 5.000 . 5.000 4.786 4.556 5.021 0.021 2 0 "[ . 1 . 2 .]" 1
391 1 31 PHE HA 1 31 PHE QD 4.100 . 4.100 2.485 2.138 2.998 . 0 0 "[ . 1 . 2 .]" 1
392 1 31 PHE HA 1 31 PHE QE 5.500 . 5.500 4.297 4.184 4.472 . 0 0 "[ . 1 . 2 .]" 1
393 1 31 PHE H 1 32 GLN H 3.200 . 3.200 2.707 2.613 2.762 . 0 0 "[ . 1 . 2 .]" 1
394 1 31 PHE H 1 32 GLN HA 5.500 . 5.500 5.374 5.280 5.424 . 0 0 "[ . 1 . 2 .]" 1
395 1 31 PHE H 1 32 GLN HE21 5.100 . 5.100 3.628 3.522 4.224 . 0 0 "[ . 1 . 2 .]" 1
396 1 31 PHE H 1 32 GLN HE22 5.100 . 5.100 3.486 3.376 3.648 . 0 0 "[ . 1 . 2 .]" 1
397 1 31 PHE HA 1 32 GLN HA 4.700 . 4.700 4.755 4.732 4.782 0.082 8 0 "[ . 1 . 2 .]" 1
398 1 31 PHE QB 1 32 GLN H 4.100 . 4.100 2.868 2.653 2.997 . 0 0 "[ . 1 . 2 .]" 1
399 1 31 PHE QB 1 32 GLN HE21 5.500 . 5.500 2.187 2.044 3.575 . 0 0 "[ . 1 . 2 .]" 1
400 1 31 PHE QD 1 32 GLN H 5.500 . 5.500 4.646 4.515 4.782 . 0 0 "[ . 1 . 2 .]" 1
401 1 31 PHE H 1 33 HIS H 4.200 . 4.200 4.231 4.128 4.302 0.102 1 0 "[ . 1 . 2 .]" 1
402 1 31 PHE QB 1 33 HIS H 5.500 . 5.500 4.793 4.651 4.851 . 0 0 "[ . 1 . 2 .]" 1
403 1 31 PHE HA 1 34 PHE H 4.200 . 4.200 3.750 3.624 3.871 . 0 0 "[ . 1 . 2 .]" 1
404 1 31 PHE H 1 36 HIS HE1 5.400 . 5.400 4.560 4.299 4.802 . 0 0 "[ . 1 . 2 .]" 1
405 1 31 PHE HA 1 36 HIS HE1 4.000 . 4.000 2.297 2.050 2.592 . 0 0 "[ . 1 . 2 .]" 1
406 1 31 PHE QB 1 36 HIS HE1 5.300 . 5.300 4.366 4.084 4.751 . 0 0 "[ . 1 . 2 .]" 1
407 1 31 PHE QD 1 36 HIS HE1 5.000 . 5.000 3.196 2.205 3.799 . 0 0 "[ . 1 . 2 .]" 1
408 1 32 GLN H 1 32 GLN QB 3.400 . 3.400 2.248 2.182 2.296 . 0 0 "[ . 1 . 2 .]" 1
409 1 32 GLN H 1 32 GLN QG 3.900 . 3.900 3.194 3.093 3.461 . 0 0 "[ . 1 . 2 .]" 1
410 1 32 GLN H 1 32 GLN HE21 5.500 . 5.500 2.391 2.330 2.652 . 0 0 "[ . 1 . 2 .]" 1
411 1 32 GLN HA 1 32 GLN QG 3.600 . 3.600 2.151 2.093 2.293 . 0 0 "[ . 1 . 2 .]" 1
412 1 32 GLN HA 1 32 GLN HE21 4.900 . 4.900 3.352 3.148 4.348 . 0 0 "[ . 1 . 2 .]" 1
413 1 32 GLN HA 1 32 GLN HE22 5.500 . 5.500 4.762 4.602 4.889 . 0 0 "[ . 1 . 2 .]" 1
414 1 32 GLN H 1 33 HIS H 3.300 . 3.300 2.522 2.428 2.625 . 0 0 "[ . 1 . 2 .]" 1
415 1 32 GLN HA 1 33 HIS HD2 5.500 . 5.500 4.424 4.107 4.694 . 0 0 "[ . 1 . 2 .]" 1
416 1 32 GLN QB 1 33 HIS H 4.000 . 4.000 2.836 2.747 2.929 . 0 0 "[ . 1 . 2 .]" 1
417 1 32 GLN QB 1 33 HIS HD2 4.900 . 4.900 2.442 2.221 2.700 . 0 0 "[ . 1 . 2 .]" 1
418 1 32 GLN QG 1 33 HIS H 5.200 . 5.200 4.566 4.505 4.715 . 0 0 "[ . 1 . 2 .]" 1
419 1 32 GLN HE21 1 33 HIS H 5.100 . 5.100 4.798 4.724 4.896 . 0 0 "[ . 1 . 2 .]" 1
420 1 32 GLN H 1 34 PHE H 4.200 . 4.200 4.198 4.055 4.257 0.057 5 0 "[ . 1 . 2 .]" 1
421 1 32 GLN HA 1 34 PHE H 4.900 . 4.900 4.597 4.282 4.872 . 0 0 "[ . 1 . 2 .]" 1
422 1 32 GLN H 1 36 HIS HE1 5.500 . 5.500 5.578 5.426 5.652 0.152 8 0 "[ . 1 . 2 .]" 1
423 1 33 HIS H 1 33 HIS QB 3.500 . 3.500 2.294 2.143 2.373 . 0 0 "[ . 1 . 2 .]" 1
424 1 33 HIS H 1 33 HIS HD2 4.100 . 4.100 2.588 2.394 2.960 . 0 0 "[ . 1 . 2 .]" 1
425 1 33 HIS HA 1 33 HIS HD2 4.100 . 4.100 2.731 2.596 3.039 . 0 0 "[ . 1 . 2 .]" 1
426 1 33 HIS H 1 34 PHE H 3.100 . 3.100 2.551 2.374 2.694 . 0 0 "[ . 1 . 2 .]" 1
427 1 33 HIS H 1 34 PHE HA 5.500 . 5.500 5.252 5.106 5.362 . 0 0 "[ . 1 . 2 .]" 1
428 1 33 HIS H 1 34 PHE QB 5.500 . 5.500 4.774 4.518 5.017 . 0 0 "[ . 1 . 2 .]" 1
429 1 33 HIS H 1 34 PHE QD 4.700 . 4.700 3.667 3.407 4.088 . 0 0 "[ . 1 . 2 .]" 1
430 1 33 HIS H 1 34 PHE QE 5.000 . 5.000 4.953 4.822 5.015 0.015 21 0 "[ . 1 . 2 .]" 1
431 1 33 HIS QB 1 34 PHE H 4.000 . 4.000 2.701 2.558 2.835 . 0 0 "[ . 1 . 2 .]" 1
432 1 33 HIS QB 1 34 PHE QD 4.600 . 4.600 2.128 1.955 2.463 . 0 0 "[ . 1 . 2 .]" 1
433 1 33 HIS QB 1 34 PHE QE 4.800 . 4.800 2.379 2.170 2.628 . 0 0 "[ . 1 . 2 .]" 1
434 1 33 HIS HD2 1 34 PHE H 5.300 . 5.300 4.824 4.720 5.056 . 0 0 "[ . 1 . 2 .]" 1
435 1 34 PHE H 1 34 PHE QB 3.900 . 3.900 2.561 2.427 2.730 . 0 0 "[ . 1 . 2 .]" 1
436 1 34 PHE H 1 34 PHE QD 3.900 . 3.900 2.433 2.155 2.821 . 0 0 "[ . 1 . 2 .]" 1
437 1 34 PHE H 1 34 PHE QE 5.400 . 5.400 4.521 4.349 4.677 . 0 0 "[ . 1 . 2 .]" 1
438 1 34 PHE H 1 35 SER HA 5.500 . 5.500 4.915 4.817 5.079 . 0 0 "[ . 1 . 2 .]" 1
439 1 34 PHE HA 1 35 SER H 3.100 . 3.100 2.297 2.248 2.487 . 0 0 "[ . 1 . 2 .]" 1
440 1 34 PHE QB 1 35 SER H 3.700 . 3.700 3.023 2.571 3.209 . 0 0 "[ . 1 . 2 .]" 1
441 1 35 SER H 1 35 SER QB 3.700 . 3.700 2.331 2.124 2.942 . 0 0 "[ . 1 . 2 .]" 1
442 1 35 SER H 1 36 HIS H 4.600 . 4.600 4.610 4.504 4.673 0.073 11 0 "[ . 1 . 2 .]" 1
443 1 35 SER HA 1 36 HIS H 3.200 . 3.200 2.458 2.290 2.560 . 0 0 "[ . 1 . 2 .]" 1
444 1 35 SER QB 1 36 HIS H 3.700 . 3.700 2.719 2.344 3.216 . 0 0 "[ . 1 . 2 .]" 1
445 1 35 SER QB 1 41 ASP H 5.500 . 5.500 4.945 4.319 5.402 . 0 0 "[ . 1 . 2 .]" 1
446 1 35 SER QB 1 41 ASP QB 4.900 . 4.900 3.381 2.612 3.909 . 0 0 "[ . 1 . 2 .]" 1
447 1 35 SER H 1 42 TYR HA 5.100 . 5.100 5.109 4.938 5.208 0.108 2 0 "[ . 1 . 2 .]" 1
448 1 35 SER H 1 42 TYR QD 5.500 . 5.500 5.071 4.814 5.431 . 0 0 "[ . 1 . 2 .]" 1
449 1 35 SER QB 1 42 TYR H 4.800 . 4.800 3.891 2.945 4.566 . 0 0 "[ . 1 . 2 .]" 1
450 1 35 SER QB 1 42 TYR HA 4.000 . 4.000 2.082 1.893 2.474 . 0 0 "[ . 1 . 2 .]" 1
451 1 35 SER QB 1 42 TYR QB 5.200 . 5.200 3.840 3.584 4.323 . 0 0 "[ . 1 . 2 .]" 1
452 1 35 SER QB 1 42 TYR QD 4.500 . 4.500 2.684 2.218 3.071 . 0 0 "[ . 1 . 2 .]" 1
453 1 35 SER QB 1 43 GLY H 5.500 . 5.500 2.666 2.375 3.143 . 0 0 "[ . 1 . 2 .]" 1
454 1 35 SER QB 1 44 GLY H 5.000 . 5.000 4.873 4.371 5.170 0.170 16 0 "[ . 1 . 2 .]" 1
455 1 36 HIS H 1 36 HIS QB 3.800 . 3.800 2.610 2.492 2.684 . 0 0 "[ . 1 . 2 .]" 1
456 1 36 HIS H 1 36 HIS HD2 5.500 . 5.500 5.268 5.087 5.446 . 0 0 "[ . 1 . 2 .]" 1
457 1 36 HIS HA 1 36 HIS HD2 4.900 . 4.900 3.181 2.932 3.446 . 0 0 "[ . 1 . 2 .]" 1
458 1 36 HIS H 1 37 PRO QD 5.100 . 5.100 4.418 4.383 4.447 . 0 0 "[ . 1 . 2 .]" 1
459 1 36 HIS HA 1 37 PRO QB 5.000 . 5.000 4.687 4.668 4.706 . 0 0 "[ . 1 . 2 .]" 1
460 1 36 HIS HA 1 37 PRO QG 5.000 . 5.000 4.082 4.028 4.135 . 0 0 "[ . 1 . 2 .]" 1
461 1 36 HIS HA 1 37 PRO QD 3.400 . 3.400 2.194 2.140 2.248 . 0 0 "[ . 1 . 2 .]" 1
462 1 36 HIS QB 1 37 PRO QD 3.600 . 3.600 2.113 2.002 2.314 . 0 0 "[ . 1 . 2 .]" 1
463 1 36 HIS HD2 1 37 PRO QD 4.900 . 4.900 3.261 3.019 3.581 . 0 0 "[ . 1 . 2 .]" 1
464 1 36 HIS H 1 39 ASP H 4.300 . 4.300 4.350 4.196 4.460 0.160 24 0 "[ . 1 . 2 .]" 1
465 1 36 HIS H 1 39 ASP QB 4.200 . 4.200 2.681 2.525 2.937 . 0 0 "[ . 1 . 2 .]" 1
466 1 36 HIS H 1 41 ASP H 5.500 . 5.500 5.439 5.049 5.563 0.063 20 0 "[ . 1 . 2 .]" 1
467 1 36 HIS H 1 42 TYR H 5.100 . 5.100 4.484 3.813 4.878 . 0 0 "[ . 1 . 2 .]" 1
468 1 36 HIS H 1 42 TYR HA 5.100 . 5.100 3.462 3.203 3.626 . 0 0 "[ . 1 . 2 .]" 1
469 1 36 HIS H 1 42 TYR QD 4.700 . 4.700 3.139 2.967 3.319 . 0 0 "[ . 1 . 2 .]" 1
470 1 36 HIS H 1 42 TYR QE 5.200 . 5.200 4.957 4.716 5.210 0.010 12 0 "[ . 1 . 2 .]" 1
471 1 36 HIS HA 1 42 TYR QD 4.900 . 4.900 2.901 2.782 3.089 . 0 0 "[ . 1 . 2 .]" 1
472 1 36 HIS HA 1 42 TYR QE 4.500 . 4.500 2.993 2.643 3.324 . 0 0 "[ . 1 . 2 .]" 1
473 1 36 HIS H 1 43 GLY H 5.400 . 5.400 5.205 4.895 5.431 0.031 1 0 "[ . 1 . 2 .]" 1
474 1 36 HIS HA 1 43 GLY H 5.500 . 5.500 5.605 5.485 5.698 0.198 16 0 "[ . 1 . 2 .]" 1
475 1 37 PRO HA 1 38 GLY H 3.200 . 3.200 2.313 2.295 2.352 . 0 0 "[ . 1 . 2 .]" 1
476 1 37 PRO HA 1 38 GLY QA 4.400 . 4.400 4.063 4.052 4.075 . 0 0 "[ . 1 . 2 .]" 1
477 1 37 PRO QB 1 38 GLY H 4.200 . 4.200 3.259 3.217 3.309 . 0 0 "[ . 1 . 2 .]" 1
478 1 37 PRO QB 1 38 GLY QA 5.000 . 5.000 3.907 3.886 3.931 . 0 0 "[ . 1 . 2 .]" 1
479 1 37 PRO QG 1 38 GLY H 5.500 . 5.500 4.619 4.585 4.650 . 0 0 "[ . 1 . 2 .]" 1
480 1 37 PRO HA 1 39 ASP H 3.800 . 3.800 3.366 3.244 3.431 . 0 0 "[ . 1 . 2 .]" 1
481 1 37 PRO QB 1 39 ASP H 5.200 . 5.200 4.796 4.690 4.862 . 0 0 "[ . 1 . 2 .]" 1
482 1 37 PRO HA 1 42 TYR H 5.500 . 5.500 5.173 5.009 5.313 . 0 0 "[ . 1 . 2 .]" 1
483 1 37 PRO HA 1 42 TYR QB 4.300 . 4.300 2.753 2.586 3.012 . 0 0 "[ . 1 . 2 .]" 1
484 1 37 PRO HA 1 42 TYR QD 3.900 . 3.900 2.928 2.708 3.110 . 0 0 "[ . 1 . 2 .]" 1
485 1 37 PRO HA 1 42 TYR QE 5.000 . 5.000 3.592 3.432 3.798 . 0 0 "[ . 1 . 2 .]" 1
486 1 37 PRO QB 1 42 TYR QE 5.000 . 5.000 3.055 2.814 3.352 . 0 0 "[ . 1 . 2 .]" 1
487 1 37 PRO QG 1 42 TYR QE 4.800 . 4.800 4.004 3.677 4.251 . 0 0 "[ . 1 . 2 .]" 1
488 1 37 PRO QD 1 42 TYR QE 4.400 . 4.400 2.398 2.015 2.750 . 0 0 "[ . 1 . 2 .]" 1
489 1 37 PRO QB 1 45 VAL QG 5.000 . 5.000 4.968 3.815 5.137 0.137 20 0 "[ . 1 . 2 .]" 1
490 1 38 GLY H 1 39 ASP H 3.400 . 3.400 2.429 2.353 2.479 . 0 0 "[ . 1 . 2 .]" 1
491 1 38 GLY H 1 39 ASP HA 5.500 . 5.500 5.034 4.978 5.097 . 0 0 "[ . 1 . 2 .]" 1
492 1 38 GLY H 1 39 ASP QB 5.500 . 5.500 4.429 4.301 4.496 . 0 0 "[ . 1 . 2 .]" 1
493 1 38 GLY H 1 42 TYR H 5.200 . 5.200 5.194 5.109 5.280 0.080 4 0 "[ . 1 . 2 .]" 1
494 1 38 GLY H 1 42 TYR QB 5.000 . 5.000 3.249 3.120 3.391 . 0 0 "[ . 1 . 2 .]" 1
495 1 38 GLY H 1 42 TYR QD 5.000 . 5.000 4.000 3.668 4.318 . 0 0 "[ . 1 . 2 .]" 1
496 1 39 ASP H 1 39 ASP QB 3.400 . 3.400 2.270 2.180 2.383 . 0 0 "[ . 1 . 2 .]" 1
497 1 39 ASP H 1 40 SER H 5.100 . 5.100 4.509 4.479 4.554 . 0 0 "[ . 1 . 2 .]" 1
498 1 39 ASP H 1 40 SER HA 5.500 . 5.500 5.158 5.001 5.268 . 0 0 "[ . 1 . 2 .]" 1
499 1 39 ASP HA 1 40 SER QB 4.800 . 4.800 4.402 4.184 4.854 0.054 7 0 "[ . 1 . 2 .]" 1
500 1 39 ASP QB 1 40 SER H 5.300 . 5.300 3.163 2.843 3.576 . 0 0 "[ . 1 . 2 .]" 1
501 1 39 ASP H 1 41 ASP H 4.700 . 4.700 4.894 4.812 4.996 0.296 11 0 "[ . 1 . 2 .]" 1
502 1 39 ASP HA 1 41 ASP H 4.700 . 4.700 4.164 4.081 4.372 . 0 0 "[ . 1 . 2 .]" 1
503 1 39 ASP QB 1 41 ASP H 3.600 . 3.600 2.621 2.487 2.814 . 0 0 "[ . 1 . 2 .]" 1
504 1 39 ASP QB 1 41 ASP QB 3.800 . 3.800 3.414 2.893 3.832 0.032 14 0 "[ . 1 . 2 .]" 1
505 1 39 ASP H 1 42 TYR H 4.600 . 4.600 3.685 3.583 3.795 . 0 0 "[ . 1 . 2 .]" 1
506 1 39 ASP H 1 42 TYR QB 4.900 . 4.900 2.598 2.420 2.845 . 0 0 "[ . 1 . 2 .]" 1
507 1 39 ASP H 1 42 TYR QD 4.800 . 4.800 4.454 4.313 4.589 . 0 0 "[ . 1 . 2 .]" 1
508 1 39 ASP QB 1 42 TYR H 3.900 . 3.900 2.942 2.646 3.130 . 0 0 "[ . 1 . 2 .]" 1
509 1 39 ASP QB 1 42 TYR QB 4.600 . 4.600 3.064 2.610 3.436 . 0 0 "[ . 1 . 2 .]" 1
510 1 40 SER HA 1 40 SER QB 2.600 . 2.600 2.389 2.168 2.524 . 0 0 "[ . 1 . 2 .]" 1
511 1 40 SER H 1 41 ASP H 4.700 . 4.700 2.910 2.601 3.092 . 0 0 "[ . 1 . 2 .]" 1
512 1 40 SER QB 1 41 ASP H 3.900 . 3.900 3.001 2.763 3.517 . 0 0 "[ . 1 . 2 .]" 1
513 1 40 SER QB 1 41 ASP HA 5.000 . 5.000 4.150 3.964 4.487 . 0 0 "[ . 1 . 2 .]" 1
514 1 40 SER H 1 42 TYR H 5.500 . 5.500 4.471 4.287 4.643 . 0 0 "[ . 1 . 2 .]" 1
515 1 40 SER HA 1 42 TYR H 4.700 . 4.700 4.114 3.861 4.238 . 0 0 "[ . 1 . 2 .]" 1
516 1 40 SER HA 1 42 TYR QB 5.100 . 5.100 4.885 4.377 5.131 0.031 2 0 "[ . 1 . 2 .]" 1
517 1 40 SER QB 1 42 TYR H 4.900 . 4.900 4.844 4.727 5.025 0.125 11 0 "[ . 1 . 2 .]" 1
518 1 41 ASP H 1 41 ASP QB 3.600 . 3.600 2.340 2.208 2.449 . 0 0 "[ . 1 . 2 .]" 1
519 1 41 ASP H 1 42 TYR H 3.100 . 3.100 2.689 2.527 2.863 . 0 0 "[ . 1 . 2 .]" 1
520 1 41 ASP H 1 42 TYR HA 5.100 . 5.100 4.958 4.754 5.286 0.186 21 0 "[ . 1 . 2 .]" 1
521 1 41 ASP QB 1 42 TYR H 4.600 . 4.600 3.435 3.122 3.653 . 0 0 "[ . 1 . 2 .]" 1
522 1 42 TYR H 1 42 TYR QB 3.200 . 3.200 2.217 2.136 2.254 . 0 0 "[ . 1 . 2 .]" 1
523 1 42 TYR HA 1 42 TYR QD 3.600 . 3.600 2.052 1.942 2.127 . 0 0 "[ . 1 . 2 .]" 1
524 1 42 TYR HA 1 42 TYR QE 5.500 . 5.500 4.292 4.224 4.349 . 0 0 "[ . 1 . 2 .]" 1
525 1 42 TYR H 1 43 GLY H 4.600 . 4.600 4.634 4.514 4.721 0.121 5 0 "[ . 1 . 2 .]" 1
526 1 42 TYR HA 1 43 GLY H 3.100 . 3.100 2.241 2.205 2.291 . 0 0 "[ . 1 . 2 .]" 1
527 1 42 TYR HA 1 43 GLY QA 5.200 . 5.200 3.990 3.966 4.023 . 0 0 "[ . 1 . 2 .]" 1
528 1 42 TYR QB 1 43 GLY H 4.500 . 4.500 3.816 3.673 3.985 . 0 0 "[ . 1 . 2 .]" 1
529 1 42 TYR QB 1 43 GLY QA 5.500 . 5.500 4.325 4.137 4.665 . 0 0 "[ . 1 . 2 .]" 1
530 1 42 TYR QE 1 43 GLY H 4.900 . 4.900 4.194 3.759 4.754 . 0 0 "[ . 1 . 2 .]" 1
531 1 42 TYR HA 1 44 GLY H 4.800 . 4.800 4.360 3.867 4.979 0.179 16 0 "[ . 1 . 2 .]" 1
532 1 42 TYR QB 1 44 GLY H 5.300 . 5.300 4.598 3.841 5.396 0.096 11 0 "[ . 1 . 2 .]" 1
533 1 42 TYR QE 1 44 GLY H 4.900 . 4.900 3.700 2.999 4.794 . 0 0 "[ . 1 . 2 .]" 1
534 1 42 TYR QE 1 45 VAL QG 5.200 . 5.200 3.053 1.831 3.553 . 0 0 "[ . 1 . 2 .]" 1
535 1 43 GLY H 1 44 GLY H 3.500 . 3.500 2.737 2.301 3.264 . 0 0 "[ . 1 . 2 .]" 1
536 1 43 GLY H 1 44 GLY QA 5.000 . 5.000 4.139 3.756 4.751 . 0 0 "[ . 1 . 2 .]" 1
537 1 43 GLY QA 1 44 GLY QA 3.700 . 3.700 3.751 3.643 3.912 0.212 20 0 "[ . 1 . 2 .]" 1
538 1 44 GLY H 1 45 VAL H 3.700 . 3.700 2.989 2.299 4.264 0.564 17 7 "[ . * 1 **- + *2 * .]" 1
539 1 44 GLY H 1 45 VAL HA 5.500 . 5.500 4.682 4.271 5.458 . 0 0 "[ . 1 . 2 .]" 1
540 1 44 GLY H 1 45 VAL QG 5.500 . 5.500 3.708 2.724 4.584 . 0 0 "[ . 1 . 2 .]" 1
541 1 44 GLY QA 1 45 VAL H 2.700 . 2.700 2.476 2.121 2.831 0.131 20 0 "[ . 1 . 2 .]" 1
542 1 44 GLY QA 1 45 VAL HA 4.200 . 4.200 4.172 4.001 4.469 0.269 6 0 "[ . 1 . 2 .]" 1
543 1 44 GLY QA 1 45 VAL HB 4.500 . 4.500 4.208 3.690 4.711 0.211 20 0 "[ . 1 . 2 .]" 1
544 1 44 GLY QA 1 45 VAL QG 4.100 . 4.100 3.487 2.891 4.065 . 0 0 "[ . 1 . 2 .]" 1
545 1 44 GLY H 1 46 GLN H 5.500 . 5.500 5.103 3.746 5.535 0.035 8 0 "[ . 1 . 2 .]" 1
546 1 44 GLY QA 1 46 GLN H 5.000 . 5.000 4.434 3.842 5.191 0.191 12 0 "[ . 1 . 2 .]" 1
547 1 44 GLY QA 1 46 GLN HE21 5.500 . 5.500 3.300 2.113 4.985 . 0 0 "[ . 1 . 2 .]" 1
548 1 45 VAL H 1 45 VAL HB 3.200 . 3.200 2.840 2.300 3.352 0.152 6 0 "[ . 1 . 2 .]" 1
549 1 45 VAL H 1 45 VAL QG 3.300 . 3.300 2.354 2.065 2.809 . 0 0 "[ . 1 . 2 .]" 1
550 1 45 VAL H 1 46 GLN H 3.900 . 3.900 3.653 3.218 3.988 0.088 25 0 "[ . 1 . 2 .]" 1
551 1 45 VAL H 1 46 GLN QG 5.500 . 5.500 4.163 3.163 5.125 . 0 0 "[ . 1 . 2 .]" 1
552 1 45 VAL HA 1 46 GLN H 2.600 . 2.600 2.496 2.320 2.663 0.063 2 0 "[ . 1 . 2 .]" 1
553 1 45 VAL HA 1 46 GLN QG 5.300 . 5.300 4.434 3.793 4.972 . 0 0 "[ . 1 . 2 .]" 1
554 1 45 VAL HB 1 46 GLN H 4.700 . 4.700 4.548 4.410 4.729 0.029 9 0 "[ . 1 . 2 .]" 1
555 1 45 VAL QG 1 46 GLN H 4.300 . 4.300 3.499 3.282 3.700 . 0 0 "[ . 1 . 2 .]" 1
556 1 45 VAL QG 1 46 GLN HE21 5.500 . 5.500 4.537 2.698 5.522 0.022 1 0 "[ . 1 . 2 .]" 1
557 1 45 VAL QG 1 46 GLN HE22 5.500 . 5.500 5.231 4.132 5.701 0.201 9 0 "[ . 1 . 2 .]" 1
558 1 45 VAL HA 1 47 ILE H 5.000 . 5.000 4.779 3.845 5.065 0.065 25 0 "[ . 1 . 2 .]" 1
559 1 46 GLN H 1 46 GLN QB 3.500 . 3.500 2.693 2.253 3.403 . 0 0 "[ . 1 . 2 .]" 1
560 1 46 GLN H 1 46 GLN QG 4.000 . 4.000 2.735 2.090 3.547 . 0 0 "[ . 1 . 2 .]" 1
561 1 46 GLN HA 1 46 GLN QG 4.000 . 4.000 2.689 2.168 3.388 . 0 0 "[ . 1 . 2 .]" 1
562 1 46 GLN HA 1 46 GLN HE21 5.500 . 5.500 4.775 3.899 5.530 0.030 25 0 "[ . 1 . 2 .]" 1
563 1 46 GLN H 1 47 ILE H 4.100 . 4.100 3.709 3.239 4.109 0.009 10 0 "[ . 1 . 2 .]" 1
564 1 46 GLN HA 1 47 ILE H 2.700 . 2.700 2.433 2.324 2.737 0.037 24 0 "[ . 1 . 2 .]" 1
565 1 46 GLN HA 1 47 ILE HB 5.500 . 5.500 4.702 4.112 4.919 . 0 0 "[ . 1 . 2 .]" 1
566 1 46 GLN QB 1 47 ILE H 4.300 . 4.300 3.894 3.798 3.977 . 0 0 "[ . 1 . 2 .]" 1
567 1 46 GLN QG 1 47 ILE H 5.200 . 5.200 4.392 4.200 4.902 . 0 0 "[ . 1 . 2 .]" 1
568 1 46 GLN QB 1 48 VAL H 5.500 . 5.500 4.147 3.418 5.362 . 0 0 "[ . 1 . 2 .]" 1
569 1 46 GLN QB 1 48 VAL QG 3.500 . 3.500 3.355 2.759 3.538 0.038 19 0 "[ . 1 . 2 .]" 1
570 1 47 ILE H 1 47 ILE HB 3.300 . 3.300 2.643 2.430 3.412 0.112 3 0 "[ . 1 . 2 .]" 1
571 1 47 ILE H 1 47 ILE QG 4.000 . 4.000 2.515 2.143 3.218 . 0 0 "[ . 1 . 2 .]" 1
572 1 47 ILE H 1 47 ILE MG 4.400 . 4.400 3.835 3.772 4.029 . 0 0 "[ . 1 . 2 .]" 1
573 1 47 ILE H 1 47 ILE MD 4.600 . 4.600 3.328 2.093 4.013 . 0 0 "[ . 1 . 2 .]" 1
574 1 47 ILE HA 1 47 ILE QG 4.000 . 4.000 2.427 2.302 2.485 . 0 0 "[ . 1 . 2 .]" 1
575 1 47 ILE HA 1 47 ILE MG 3.200 . 3.200 2.388 2.293 2.461 . 0 0 "[ . 1 . 2 .]" 1
576 1 47 ILE HA 1 47 ILE MD 4.000 . 4.000 3.801 3.322 3.890 . 0 0 "[ . 1 . 2 .]" 1
577 1 47 ILE HB 1 47 ILE MD 3.600 . 3.600 2.179 1.996 2.365 . 0 0 "[ . 1 . 2 .]" 1
578 1 47 ILE QG 1 47 ILE MG 3.300 . 3.300 2.084 1.956 2.268 . 0 0 "[ . 1 . 2 .]" 1
579 1 47 ILE HA 1 48 VAL H 2.500 . 2.500 2.535 2.441 2.601 0.101 2 0 "[ . 1 . 2 .]" 1
580 1 47 ILE HA 1 48 VAL HB 5.500 . 5.500 5.013 4.913 5.075 . 0 0 "[ . 1 . 2 .]" 1
581 1 47 ILE HB 1 48 VAL H 5.300 . 5.300 4.478 4.414 4.529 . 0 0 "[ . 1 . 2 .]" 1
582 1 47 ILE HB 1 48 VAL QG 5.500 . 5.500 4.216 3.982 5.234 . 0 0 "[ . 1 . 2 .]" 1
583 1 47 ILE QG 1 48 VAL H 5.500 . 5.500 4.493 4.447 4.573 . 0 0 "[ . 1 . 2 .]" 1
584 1 47 ILE MG 1 48 VAL H 4.000 . 4.000 3.806 3.664 3.904 . 0 0 "[ . 1 . 2 .]" 1
585 1 47 ILE MG 1 48 VAL HA 5.000 . 5.000 3.997 3.905 4.080 . 0 0 "[ . 1 . 2 .]" 1
586 1 47 ILE HA 1 49 GLY H 4.900 . 4.900 4.312 4.026 4.692 . 0 0 "[ . 1 . 2 .]" 1
587 1 47 ILE HB 1 49 GLY H 5.500 . 5.500 5.424 5.130 5.522 0.022 22 0 "[ . 1 . 2 .]" 1
588 1 47 ILE MG 1 49 GLY H 5.300 . 5.300 3.351 3.047 3.564 . 0 0 "[ . 1 . 2 .]" 1
589 1 47 ILE HA 1 50 GLN HA 4.300 . 4.300 4.383 4.349 4.534 0.234 15 0 "[ . 1 . 2 .]" 1
590 1 47 ILE HB 1 50 GLN QG 5.400 . 5.400 4.549 3.991 4.709 . 0 0 "[ . 1 . 2 .]" 1
591 1 47 ILE MG 1 50 GLN H 5.500 . 5.500 3.565 2.978 4.809 . 0 0 "[ . 1 . 2 .]" 1
592 1 47 ILE MG 1 50 GLN HA 5.300 . 5.300 4.688 4.351 5.078 . 0 0 "[ . 1 . 2 .]" 1
593 1 47 ILE QG 1 50 GLN QG 5.500 . 5.500 3.206 2.473 3.836 . 0 0 "[ . 1 . 2 .]" 1
594 1 47 ILE MG 1 50 GLN QG 4.300 . 4.300 2.338 1.707 2.832 . 0 0 "[ . 1 . 2 .]" 1
595 1 47 ILE QG 1 50 GLN HE22 5.500 . 5.500 4.603 3.763 5.523 0.023 12 0 "[ . 1 . 2 .]" 1
596 1 47 ILE MG 1 50 GLN HE21 5.500 . 5.500 2.874 2.350 3.726 . 0 0 "[ . 1 . 2 .]" 1
597 1 47 ILE MG 1 50 GLN HE22 4.700 . 4.700 2.945 2.265 4.665 . 0 0 "[ . 1 . 2 .]" 1
598 1 47 ILE MD 1 50 GLN QG 4.800 . 4.800 4.387 3.694 4.708 . 0 0 "[ . 1 . 2 .]" 1
599 1 48 VAL H 1 48 VAL HB 3.300 . 3.300 2.517 2.454 2.933 . 0 0 "[ . 1 . 2 .]" 1
600 1 48 VAL H 1 48 VAL QG 3.300 . 3.300 2.569 2.075 2.694 . 0 0 "[ . 1 . 2 .]" 1
601 1 48 VAL HA 1 48 VAL QG 3.200 . 3.200 2.095 2.031 2.351 . 0 0 "[ . 1 . 2 .]" 1
602 1 48 VAL H 1 49 GLY H 4.100 . 4.100 3.540 3.240 3.925 . 0 0 "[ . 1 . 2 .]" 1
603 1 48 VAL H 1 49 GLY QA 5.500 . 5.500 4.628 4.390 4.917 . 0 0 "[ . 1 . 2 .]" 1
604 1 48 VAL HA 1 49 GLY H 2.700 . 2.700 2.547 2.426 2.703 0.003 14 0 "[ . 1 . 2 .]" 1
605 1 48 VAL HB 1 49 GLY H 4.800 . 4.800 4.478 4.385 4.705 . 0 0 "[ . 1 . 2 .]" 1
606 1 48 VAL QG 1 49 GLY H 4.000 . 4.000 3.609 3.487 3.719 . 0 0 "[ . 1 . 2 .]" 1
607 1 48 VAL QG 1 49 GLY QA 4.200 . 4.200 3.643 3.378 3.739 . 0 0 "[ . 1 . 2 .]" 1
608 1 48 VAL H 1 50 GLN HA 5.000 . 5.000 4.623 4.392 4.932 . 0 0 "[ . 1 . 2 .]" 1
609 1 48 VAL H 1 50 GLN QG 5.400 . 5.400 3.703 3.385 4.133 . 0 0 "[ . 1 . 2 .]" 1
610 1 48 VAL H 1 50 GLN HE21 5.500 . 5.500 4.933 2.633 5.544 0.044 22 0 "[ . 1 . 2 .]" 1
611 1 48 VAL HA 1 50 GLN H 4.800 . 4.800 4.753 4.436 4.843 0.043 15 0 "[ . 1 . 2 .]" 1
612 1 48 VAL HA 1 50 GLN QG 5.100 . 5.100 5.003 4.517 5.112 0.012 21 0 "[ . 1 . 2 .]" 1
613 1 48 VAL QG 1 50 GLN H 5.500 . 5.500 4.980 4.380 5.184 . 0 0 "[ . 1 . 2 .]" 1
614 1 49 GLY H 1 50 GLN H 3.500 . 3.500 2.566 2.331 3.489 . 0 0 "[ . 1 . 2 .]" 1
615 1 49 GLY H 1 50 GLN HA 5.500 . 5.500 4.734 4.567 5.145 . 0 0 "[ . 1 . 2 .]" 1
616 1 49 GLY H 1 50 GLN QB 5.400 . 5.400 4.563 3.907 4.911 . 0 0 "[ . 1 . 2 .]" 1
617 1 49 GLY H 1 50 GLN QG 5.500 . 5.500 3.482 2.781 3.858 . 0 0 "[ . 1 . 2 .]" 1
618 1 49 GLY H 1 50 GLN HE21 5.500 . 5.500 3.484 2.346 4.001 . 0 0 "[ . 1 . 2 .]" 1
619 1 49 GLY QA 1 50 GLN H 3.000 . 3.000 2.622 2.433 2.736 . 0 0 "[ . 1 . 2 .]" 1
620 1 49 GLY QA 1 50 GLN HA 4.300 . 4.300 4.352 4.267 4.513 0.213 12 0 "[ . 1 . 2 .]" 1
621 1 49 GLY QA 1 50 GLN QG 5.100 . 5.100 4.249 3.575 4.365 . 0 0 "[ . 1 . 2 .]" 1
622 1 49 GLY QA 1 50 GLN HE22 5.500 . 5.500 5.431 4.465 5.694 0.194 15 0 "[ . 1 . 2 .]" 1
623 1 49 GLY QA 1 51 ASP H 4.700 . 4.700 3.902 3.375 4.459 . 0 0 "[ . 1 . 2 .]" 1
624 1 49 GLY QA 1 52 GLU H 4.600 . 4.600 3.360 3.090 3.796 . 0 0 "[ . 1 . 2 .]" 1
625 1 50 GLN H 1 50 GLN QB 3.500 . 3.500 2.616 2.432 3.462 . 0 0 "[ . 1 . 2 .]" 1
626 1 50 GLN H 1 50 GLN QG 3.900 . 3.900 2.214 2.111 2.872 . 0 0 "[ . 1 . 2 .]" 1
627 1 50 GLN HA 1 50 GLN QG 3.500 . 3.500 2.480 2.265 2.946 . 0 0 "[ . 1 . 2 .]" 1
628 1 50 GLN HA 1 50 GLN HE21 5.500 . 5.500 3.960 2.150 4.739 . 0 0 "[ . 1 . 2 .]" 1
629 1 50 GLN QB 1 50 GLN QG 2.500 . 2.500 2.067 2.018 2.092 . 0 0 "[ . 1 . 2 .]" 1
630 1 50 GLN H 1 51 ASP H 3.600 . 3.600 3.173 2.819 3.844 0.244 14 0 "[ . 1 . 2 .]" 1
631 1 50 GLN H 1 51 ASP HA 5.500 . 5.500 5.446 5.177 5.537 0.037 20 0 "[ . 1 . 2 .]" 1
632 1 50 GLN QB 1 51 ASP H 4.100 . 4.100 2.413 2.106 3.925 . 0 0 "[ . 1 . 2 .]" 1
633 1 50 GLN QB 1 51 ASP QB 5.100 . 5.100 3.364 3.034 4.159 . 0 0 "[ . 1 . 2 .]" 1
634 1 50 GLN QG 1 51 ASP H 4.300 . 4.300 4.123 3.839 4.428 0.128 12 0 "[ . 1 . 2 .]" 1
635 1 50 GLN HE21 1 52 GLU H 5.500 . 5.500 5.514 5.139 5.575 0.075 24 0 "[ . 1 . 2 .]" 1
636 1 51 ASP H 1 51 ASP QB 3.500 . 3.500 2.547 2.184 2.861 . 0 0 "[ . 1 . 2 .]" 1
637 1 51 ASP H 1 52 GLU H 3.100 . 3.100 2.634 2.344 3.001 . 0 0 "[ . 1 . 2 .]" 1
638 1 51 ASP HA 1 52 GLU H 3.000 . 3.000 2.967 2.826 3.049 0.049 1 0 "[ . 1 . 2 .]" 1
639 1 51 ASP QB 1 52 GLU H 4.200 . 4.200 3.859 3.805 4.097 . 0 0 "[ . 1 . 2 .]" 1
640 1 51 ASP HA 1 53 THR H 5.200 . 5.200 4.193 3.586 5.214 0.014 8 0 "[ . 1 . 2 .]" 1
641 1 51 ASP QB 1 53 THR H 5.500 . 5.500 4.857 3.564 5.500 . 0 0 "[ . 1 . 2 .]" 1
642 1 52 GLU H 1 52 GLU QB 3.800 . 3.800 2.591 2.326 3.254 . 0 0 "[ . 1 . 2 .]" 1
643 1 52 GLU H 1 52 GLU QG 4.100 . 4.100 3.611 2.331 4.129 0.029 3 0 "[ . 1 . 2 .]" 1
644 1 52 GLU H 1 53 THR H 3.400 . 3.400 2.972 2.513 3.396 . 0 0 "[ . 1 . 2 .]" 1
645 1 52 GLU H 1 53 THR MG 5.500 . 5.500 3.878 3.025 5.013 . 0 0 "[ . 1 . 2 .]" 1
646 1 52 GLU HA 1 53 THR H 2.900 . 2.900 2.800 2.585 2.924 0.024 1 0 "[ . 1 . 2 .]" 1
647 1 52 GLU HA 1 53 THR MG 5.000 . 5.000 4.874 4.380 5.015 0.015 1 0 "[ . 1 . 2 .]" 1
648 1 52 GLU QB 1 53 THR H 4.200 . 4.200 3.935 3.862 4.054 . 0 0 "[ . 1 . 2 .]" 1
649 1 52 GLU QB 1 53 THR MG 5.500 . 5.500 4.280 3.905 4.832 . 0 0 "[ . 1 . 2 .]" 1
650 1 52 GLU QG 1 53 THR H 5.500 . 5.500 4.414 4.084 4.687 . 0 0 "[ . 1 . 2 .]" 1
651 1 52 GLU QG 1 53 THR MG 5.500 . 5.500 5.312 4.896 5.522 0.022 2 0 "[ . 1 . 2 .]" 1
652 1 52 GLU HA 1 54 ASP H 4.100 . 4.100 4.124 4.115 4.139 0.039 16 0 "[ . 1 . 2 .]" 1
653 1 52 GLU QB 1 54 ASP H 5.500 . 5.500 4.893 4.264 5.450 . 0 0 "[ . 1 . 2 .]" 1
654 1 53 THR H 1 53 THR HB 3.400 . 3.400 3.379 3.094 3.462 0.062 2 0 "[ . 1 . 2 .]" 1
655 1 53 THR H 1 53 THR MG 3.600 . 3.600 3.109 2.115 3.521 . 0 0 "[ . 1 . 2 .]" 1
656 1 53 THR HA 1 53 THR HB 3.000 . 3.000 2.682 2.442 2.770 . 0 0 "[ . 1 . 2 .]" 1
657 1 53 THR HA 1 53 THR MG 3.300 . 3.300 2.244 1.966 3.201 . 0 0 "[ . 1 . 2 .]" 1
658 1 53 THR H 1 54 ASP QB 5.000 . 5.000 4.380 3.667 5.027 0.027 17 0 "[ . 1 . 2 .]" 1
659 1 53 THR HA 1 54 ASP H 2.800 . 2.800 2.610 2.584 2.680 . 0 0 "[ . 1 . 2 .]" 1
660 1 53 THR HA 1 54 ASP HA 4.900 . 4.900 4.558 4.465 4.765 . 0 0 "[ . 1 . 2 .]" 1
661 1 53 THR HA 1 54 ASP QB 5.000 . 5.000 4.576 3.705 4.828 . 0 0 "[ . 1 . 2 .]" 1
662 1 53 THR MG 1 54 ASP H 4.200 . 4.200 4.189 3.854 4.280 0.080 6 0 "[ . 1 . 2 .]" 1
663 1 53 THR HA 1 55 ASP H 5.500 . 5.500 4.003 3.429 4.990 . 0 0 "[ . 1 . 2 .]" 1
664 1 53 THR HB 1 55 ASP H 5.200 . 5.200 4.884 4.364 5.291 0.091 16 0 "[ . 1 . 2 .]" 1
665 1 53 THR MG 1 55 ASP H 5.500 . 5.500 4.911 4.481 5.513 0.013 4 0 "[ . 1 . 2 .]" 1
666 1 54 ASP H 1 54 ASP QB 3.400 . 3.400 2.388 2.159 3.019 . 0 0 "[ . 1 . 2 .]" 1
667 1 54 ASP H 1 55 ASP H 4.300 . 4.300 3.172 2.538 4.028 . 0 0 "[ . 1 . 2 .]" 1
668 1 54 ASP QB 1 55 ASP H 3.900 . 3.900 3.887 3.863 3.971 0.071 4 0 "[ . 1 . 2 .]" 1
stop_
save_
save_distance_constraint_statistics_2
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 2
_Distance_constraint_stats_list.Constraint_count 6
_Distance_constraint_stats_list.Viol_count 9
_Distance_constraint_stats_list.Viol_total 2.669
_Distance_constraint_stats_list.Viol_max 0.035
_Distance_constraint_stats_list.Viol_rms 0.0036
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0007
_Distance_constraint_stats_list.Viol_average_violations_only 0.0119
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details .
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 17 CYS 0.107 0.035 11 0 "[ . 1 . 2 .]"
1 23 CYS 0.000 0.000 . 0 "[ . 1 . 2 .]"
1 30 HIS 0.095 0.035 11 0 "[ . 1 . 2 .]"
1 36 HIS 0.011 0.011 10 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 17 CYS SG 1 23 CYS SG 3.800 3.600 3.900 3.787 3.678 3.855 . 0 0 "[ . 1 . 2 .]" 2
2 1 17 CYS SG 1 30 HIS NE2 3.600 3.400 3.800 3.420 3.365 3.468 0.035 11 0 "[ . 1 . 2 .]" 2
3 1 17 CYS SG 1 36 HIS NE2 3.600 3.400 3.800 3.487 3.389 3.547 0.011 10 0 "[ . 1 . 2 .]" 2
4 1 23 CYS SG 1 30 HIS NE2 3.600 3.400 3.800 3.696 3.430 3.792 . 0 0 "[ . 1 . 2 .]" 2
5 1 23 CYS SG 1 36 HIS NE2 3.600 3.400 3.800 3.717 3.559 3.797 . 0 0 "[ . 1 . 2 .]" 2
6 1 30 HIS NE2 1 36 HIS NE2 3.300 3.100 3.500 3.369 3.272 3.456 . 0 0 "[ . 1 . 2 .]" 2
stop_
save_
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