NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
|
|
378216 |
1gyz   |
cing | recoord | 4-filtered-FRED | Wattos | check | violation | distance |
data_1gyz
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 746
_Distance_constraint_stats_list.Viol_count 2108
_Distance_constraint_stats_list.Viol_total 2832.771
_Distance_constraint_stats_list.Viol_max 1.112
_Distance_constraint_stats_list.Viol_rms 0.0464
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0095
_Distance_constraint_stats_list.Viol_average_violations_only 0.0672
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details
;
Description of the tags in this list:
* 1 * Administrative tag
* 2 * Administrative tag
* 3 * Administrative tag
* 4 * ID of the restraint list.
* 5 * Number of restraints in list.
* 6 * Number of violated restraints (each model violation is used).
* 7 * Sum of violations in Angstrom.
* 8 * Maximum violation of a restraint without averaging in any way.
* 9 * Rms of violations over all restraints.
* 10 * Average violation over all restraints.
* 11 * Average violation over violated restraints.
This violation is averaged over only those models in which the restraint is violated.
These definitions are from: Doreleijers, et al., J. Mol. Biol. 281, 149-164 (1998).
* 12 * Threshold for reporting violations (in Angstrom) in the last columns of the next table.
* 13 * This tag
Description of the tags in the per residue table below:
* 1 * Chain identifier (can be absent if none defined)
* 2 * Residue number
* 3 * Residue name
* 4 * Maximum violation in ensemble of models (without any averaging)
* 5 * Model number with the maximum violation
* 6 * Number of models with a violation above cutoff
* 7 * List of models (1 character per model) with a violation above cutoff.
An '*' marks a violation above the cutoff. A '+' indicates the largest
violation above the cutoff and a '-' marks the smallest violation over cutoff.
For models 5, 15, 25,... a ' ' is replaced by a '.'.
For models 10, 20, 30,... a ' ' is replaced by a digit starting at 1.
* 8 * Administrative tag
* 9 * Administrative tag
Description of the tags in the per restraint table below:
* 1 * Restraint ID within restraint list.
First node, FIRST member, first atom's:
* 2 * Chain identifier (can be absent if none defined)
* 3 * Residue number
* 4 * Residue name
* 5 * Name of (pseudo-)atom
First node, SECOND member, first atom's:
* 6 * Chain identifier (can be absent if none defined)
* 7 * Residue number
* 8 * Residue name
* 9 * Name of (pseudo-)atom
FIRST node's:
* 10 * Target distance value (Angstrom)
* 11 * Lower bound distance (Angstrom)
* 12 * Upper bound distance (Angstrom)
* 13 * Average distance in ensemble of models
* 14 * Minimum distance in ensemble of models
* 15 * Maximum distance in ensemble of models
* 16 * Maximum violation (without any averaging)
* 17 * Model number with the maximum violation
* 18 * Number of models with a violation above cutoff
* 19 * List of models with a violation above cutoff. See description above.
* 20 * Administrative tag
* 21 * Administrative tag
;
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
1 1 TRP 3.709 0.135 3 0 "[ . 1 . 2]"
1 2 ILE 9.006 0.233 1 0 "[ . 1 . 2]"
1 3 ALA 0.754 0.059 5 0 "[ . 1 . 2]"
1 4 ARG 2.639 0.113 8 0 "[ . 1 . 2]"
1 5 ILE 10.182 0.235 20 0 "[ . 1 . 2]"
1 6 ASN 1.933 0.086 10 0 "[ . 1 . 2]"
1 7 ALA 2.580 0.109 17 0 "[ . 1 . 2]"
1 8 ALA 1.175 0.125 11 0 "[ . 1 . 2]"
1 9 VAL 1.516 0.063 15 0 "[ . 1 . 2]"
1 10 ARG 0.967 0.063 15 0 "[ . 1 . 2]"
1 11 ALA 0.061 0.011 18 0 "[ . 1 . 2]"
1 12 TYR 0.231 0.033 1 0 "[ . 1 . 2]"
1 13 GLY 0.465 0.034 8 0 "[ . 1 . 2]"
1 14 LEU 3.885 0.094 7 0 "[ . 1 . 2]"
1 15 ASN 3.691 0.094 7 0 "[ . 1 . 2]"
1 16 TYR 1.116 0.116 5 0 "[ . 1 . 2]"
1 17 SER 2.521 0.087 19 0 "[ . 1 . 2]"
1 18 THR 0.434 0.039 17 0 "[ . 1 . 2]"
1 19 PHE 1.714 0.091 9 0 "[ . 1 . 2]"
1 20 ILE 8.374 0.228 9 0 "[ . 1 . 2]"
1 21 ASN 6.160 0.182 15 0 "[ . 1 . 2]"
1 22 GLY 6.425 0.182 15 0 "[ . 1 . 2]"
1 23 LEU 5.875 0.228 9 0 "[ . 1 . 2]"
1 24 LYS 0.024 0.016 13 0 "[ . 1 . 2]"
1 25 LYS 1.058 0.062 13 0 "[ . 1 . 2]"
1 26 ALA 1.201 0.061 15 0 "[ . 1 . 2]"
1 27 GLY 1.040 0.054 2 0 "[ . 1 . 2]"
1 28 ILE 4.583 0.133 4 0 "[ . 1 . 2]"
1 30 LEU 2.489 0.133 4 0 "[ . 1 . 2]"
1 31 ASP 4.539 0.553 13 1 "[ . 1 + . 2]"
1 32 ARG 2.054 0.235 20 0 "[ . 1 . 2]"
1 33 LYS 5.524 0.203 9 0 "[ . 1 . 2]"
1 34 ILE 6.221 0.132 17 0 "[ . 1 . 2]"
1 35 LEU 36.204 1.112 17 20 [*************-**+***]
1 36 ALA 11.792 0.553 13 1 "[ . 1 + . 2]"
1 37 ASP 6.612 0.202 17 0 "[ . 1 . 2]"
1 38 MET 12.739 0.288 9 0 "[ . 1 . 2]"
1 39 ALA 0.291 0.032 18 0 "[ . 1 . 2]"
1 40 VAL 2.539 0.077 3 0 "[ . 1 . 2]"
1 41 ARG 4.351 0.187 13 0 "[ . 1 . 2]"
1 42 ASP 6.790 0.144 15 0 "[ . 1 . 2]"
1 43 PRO 4.198 0.144 15 0 "[ . 1 . 2]"
1 44 GLN 0.000 0.000 . 0 "[ . 1 . 2]"
1 45 ALA 0.522 0.063 4 0 "[ . 1 . 2]"
1 46 PHE 5.424 0.114 20 0 "[ . 1 . 2]"
1 47 GLU 0.140 0.027 19 0 "[ . 1 . 2]"
1 48 GLN 3.200 0.636 8 2 "[ . + 1 .- 2]"
1 49 VAL 2.871 0.094 9 0 "[ . 1 . 2]"
1 50 VAL 2.585 0.094 9 0 "[ . 1 . 2]"
1 51 ASN 3.149 0.636 8 2 "[ . + 1 .- 2]"
1 52 LYS 0.037 0.011 5 0 "[ . 1 . 2]"
1 53 VAL 3.499 0.186 20 0 "[ . 1 . 2]"
1 54 LYS 2.692 0.157 2 0 "[ . 1 . 2]"
1 55 GLU 6.118 0.165 14 0 "[ . 1 . 2]"
1 56 ALA 3.210 0.165 14 0 "[ . 1 . 2]"
1 57 LEU 11.382 0.661 18 7 "[** * * -1 *. + 2]"
1 58 GLN 2.498 0.186 20 0 "[ . 1 . 2]"
1 59 VAL 4.822 0.661 18 7 "[** * * -1 *. + 2]"
1 60 GLN 4.291 0.174 18 0 "[ . 1 . 2]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 1 TRP HA 1 4 ARG QB 5.000 . 5.000 3.930 2.145 5.010 0.010 16 0 "[ . 1 . 2]" 1
2 1 1 TRP HB3 1 34 ILE HB 5.000 . 5.000 4.997 4.257 5.117 0.117 13 0 "[ . 1 . 2]" 1
3 1 1 TRP HB2 1 34 ILE HB 5.000 . 5.000 4.925 4.265 5.132 0.132 17 0 "[ . 1 . 2]" 1
4 1 1 TRP HB3 1 34 ILE H 5.000 . 5.000 2.624 1.702 4.411 0.098 19 0 "[ . 1 . 2]" 1
5 1 1 TRP HB2 1 34 ILE H 5.000 . 5.000 2.972 1.930 4.230 . 0 0 "[ . 1 . 2]" 1
6 1 1 TRP HB3 1 35 LEU H 5.000 . 5.000 4.221 3.599 5.135 0.135 3 0 "[ . 1 . 2]" 1
7 1 1 TRP HB2 1 35 LEU H 5.000 . 5.000 4.662 2.580 5.108 0.108 2 0 "[ . 1 . 2]" 1
8 1 1 TRP HB3 1 33 LYS H 5.000 . 5.000 3.511 1.667 5.034 0.133 9 0 "[ . 1 . 2]" 1
9 1 1 TRP HB2 1 33 LYS H 5.000 . 5.000 3.737 1.766 5.019 0.034 13 0 "[ . 1 . 2]" 1
10 1 2 ILE HA 1 2 ILE MG 2.800 . 3.300 2.105 1.931 3.231 . 0 0 "[ . 1 . 2]" 1
11 1 2 ILE HA 1 2 ILE MD 2.800 . 3.300 3.400 1.981 3.533 0.233 1 0 "[ . 1 . 2]" 1
12 1 2 ILE MG 1 3 ALA H 3.500 . 4.000 3.936 2.752 4.057 0.057 9 0 "[ . 1 . 2]" 1
13 1 2 ILE MG 1 3 ALA MB 5.500 . 6.000 4.619 4.270 4.974 . 0 0 "[ . 1 . 2]" 1
14 1 2 ILE MD 1 3 ALA H 3.500 . 4.000 2.317 1.750 4.004 0.050 18 0 "[ . 1 . 2]" 1
15 1 2 ILE MD 1 4 ARG HB3 5.000 . 5.500 5.240 4.220 5.588 0.088 8 0 "[ . 1 . 2]" 1
16 1 2 ILE MD 1 4 ARG HB2 5.000 . 5.500 5.147 4.067 5.590 0.090 3 0 "[ . 1 . 2]" 1
17 1 2 ILE MD 1 4 ARG HG3 5.000 . 5.500 3.520 2.902 4.224 . 0 0 "[ . 1 . 2]" 1
18 1 2 ILE MD 1 4 ARG HG2 5.000 . 5.500 3.541 2.457 5.281 . 0 0 "[ . 1 . 2]" 1
19 1 2 ILE QG 1 4 ARG HG3 5.000 . 5.000 4.762 4.088 5.050 0.050 10 0 "[ . 1 . 2]" 1
20 1 2 ILE QG 1 4 ARG HG2 5.000 . 5.000 4.975 4.555 5.080 0.080 18 0 "[ . 1 . 2]" 1
21 1 2 ILE HA 1 5 ILE H 5.000 . 5.000 3.731 2.692 4.146 . 0 0 "[ . 1 . 2]" 1
22 1 2 ILE HA 1 5 ILE HB 5.000 . 5.000 3.730 3.106 4.228 . 0 0 "[ . 1 . 2]" 1
23 1 2 ILE HA 1 5 ILE MG 5.000 . 5.500 4.135 2.335 5.168 . 0 0 "[ . 1 . 2]" 1
24 1 2 ILE HA 1 5 ILE MD 3.500 . 4.000 2.990 2.135 4.132 0.132 16 0 "[ . 1 . 2]" 1
25 1 2 ILE HA 1 5 ILE QG 5.000 . 5.000 3.675 2.128 5.072 0.072 14 0 "[ . 1 . 2]" 1
26 1 2 ILE HA 1 6 ASN H 5.000 . 5.000 4.613 3.828 5.029 0.029 18 0 "[ . 1 . 2]" 1
27 1 2 ILE MG 1 6 ASN H 5.000 . 5.500 5.506 5.255 5.584 0.084 19 0 "[ . 1 . 2]" 1
28 1 2 ILE HA 1 16 TYR QD 5.000 . 5.000 4.993 4.056 5.116 0.116 5 0 "[ . 1 . 2]" 1
29 1 2 ILE HA 1 16 TYR QE 5.000 . 5.000 4.005 2.949 5.004 0.004 5 0 "[ . 1 . 2]" 1
30 1 2 ILE MG 1 16 TYR QD 5.000 . 5.500 4.911 4.267 5.461 . 0 0 "[ . 1 . 2]" 1
31 1 2 ILE MG 1 16 TYR QE 5.000 . 5.500 3.617 2.245 4.408 . 0 0 "[ . 1 . 2]" 1
32 1 2 ILE QG 1 33 LYS QE 5.000 . 5.000 3.580 2.007 5.032 0.032 2 0 "[ . 1 . 2]" 1
33 1 2 ILE HA 1 33 LYS QE 5.000 . 5.000 5.040 5.005 5.165 0.165 10 0 "[ . 1 . 2]" 1
34 1 3 ALA H 1 4 ARG H 2.800 . 2.800 2.150 1.741 2.768 0.059 5 0 "[ . 1 . 2]" 1
35 1 3 ALA MB 1 4 ARG H 3.500 . 3.500 3.021 2.543 3.446 . 0 0 "[ . 1 . 2]" 1
36 1 3 ALA H 1 5 ILE H 5.000 . 5.000 3.774 2.999 4.132 . 0 0 "[ . 1 . 2]" 1
37 1 3 ALA HA 1 6 ASN H 5.000 . 5.000 2.938 2.388 4.065 . 0 0 "[ . 1 . 2]" 1
38 1 3 ALA MB 1 6 ASN H 5.000 . 5.000 4.337 3.992 5.004 0.004 5 0 "[ . 1 . 2]" 1
39 1 3 ALA HA 1 6 ASN HB3 3.500 . 3.500 3.058 2.381 3.524 0.024 13 0 "[ . 1 . 2]" 1
40 1 3 ALA HA 1 6 ASN HB2 3.500 . 3.500 2.511 2.000 3.531 0.031 5 0 "[ . 1 . 2]" 1
41 1 4 ARG H 1 5 ILE H 2.800 . 2.800 2.397 2.218 2.708 . 0 0 "[ . 1 . 2]" 1
42 1 4 ARG H 1 6 ASN H 5.000 . 5.000 3.789 3.555 4.061 . 0 0 "[ . 1 . 2]" 1
43 1 4 ARG HA 1 6 ASN H 5.000 . 5.000 4.371 3.979 4.792 . 0 0 "[ . 1 . 2]" 1
44 1 4 ARG H 1 7 ALA MB 5.000 . 5.500 4.636 4.491 5.113 . 0 0 "[ . 1 . 2]" 1
45 1 4 ARG QD 1 34 ILE H 5.000 . 5.000 4.960 4.067 5.113 0.113 8 0 "[ . 1 . 2]" 1
46 1 5 ILE H 1 5 ILE HB 3.500 . 3.500 2.280 1.847 2.845 . 0 0 "[ . 1 . 2]" 1
47 1 5 ILE H 1 5 ILE MG 2.800 . 3.300 3.304 2.719 3.527 0.227 15 0 "[ . 1 . 2]" 1
48 1 5 ILE H 1 6 ASN H 2.800 . 2.800 2.317 2.024 2.524 . 0 0 "[ . 1 . 2]" 1
49 1 5 ILE MG 1 6 ASN H 3.500 . 4.000 3.315 2.326 4.029 0.029 5 0 "[ . 1 . 2]" 1
50 1 5 ILE HA 1 6 ASN H 5.000 . 5.000 3.549 3.433 3.610 . 0 0 "[ . 1 . 2]" 1
51 1 5 ILE H 1 7 ALA H 5.000 . 5.000 3.664 3.305 4.040 . 0 0 "[ . 1 . 2]" 1
52 1 5 ILE QG 1 7 ALA H 5.000 . 5.000 5.054 5.009 5.109 0.109 17 0 "[ . 1 . 2]" 1
53 1 5 ILE HA 1 7 ALA H 5.000 . 5.000 4.002 3.458 4.328 . 0 0 "[ . 1 . 2]" 1
54 1 5 ILE HB 1 7 ALA H 5.000 . 5.000 4.774 4.506 5.037 0.037 10 0 "[ . 1 . 2]" 1
55 1 5 ILE HA 1 8 ALA H 5.000 . 5.000 3.187 2.868 3.715 . 0 0 "[ . 1 . 2]" 1
56 1 5 ILE HA 1 8 ALA MB 3.500 . 4.000 2.755 2.228 3.789 . 0 0 "[ . 1 . 2]" 1
57 1 5 ILE QG 1 8 ALA H 5.000 . 5.000 4.940 4.325 5.125 0.125 11 0 "[ . 1 . 2]" 1
58 1 5 ILE HA 1 9 VAL H 5.000 . 5.000 4.382 3.912 4.801 . 0 0 "[ . 1 . 2]" 1
59 1 5 ILE MG 1 9 VAL H 5.000 . 5.500 4.414 3.821 5.257 . 0 0 "[ . 1 . 2]" 1
60 1 5 ILE MG 1 9 VAL MG1 3.500 . 4.500 2.862 2.140 3.854 . 0 0 "[ . 1 . 2]" 1
61 1 5 ILE MG 1 9 VAL MG2 5.000 . 6.000 3.355 2.789 3.889 . 0 0 "[ . 1 . 2]" 1
62 1 5 ILE MG 1 16 TYR HA 5.000 . 5.500 3.796 3.056 4.371 . 0 0 "[ . 1 . 2]" 1
63 1 5 ILE MG 1 16 TYR HB3 5.000 . 5.500 4.453 3.618 5.436 . 0 0 "[ . 1 . 2]" 1
64 1 5 ILE MG 1 16 TYR HB2 5.000 . 5.500 3.153 2.649 4.147 . 0 0 "[ . 1 . 2]" 1
65 1 5 ILE MG 1 16 TYR QD 3.500 . 4.000 2.386 2.040 2.961 . 0 0 "[ . 1 . 2]" 1
66 1 5 ILE MG 1 16 TYR QE 3.500 . 4.000 3.009 2.465 3.960 . 0 0 "[ . 1 . 2]" 1
67 1 5 ILE HB 1 16 TYR QD 5.000 . 5.000 3.376 2.056 5.073 0.073 9 0 "[ . 1 . 2]" 1
68 1 5 ILE HB 1 16 TYR QE 5.000 . 5.000 3.924 2.722 5.017 0.017 14 0 "[ . 1 . 2]" 1
69 1 5 ILE MD 1 20 ILE MD 5.000 . 6.000 4.680 3.491 5.428 . 0 0 "[ . 1 . 2]" 1
70 1 5 ILE MG 1 31 ASP HB3 5.000 . 5.500 3.185 1.993 5.518 0.018 14 0 "[ . 1 . 2]" 1
71 1 5 ILE MG 1 31 ASP HB2 5.000 . 5.500 3.554 2.177 5.528 0.028 10 0 "[ . 1 . 2]" 1
72 1 5 ILE MD 1 31 ASP HB2 5.000 . 5.500 2.979 1.963 4.492 . 0 0 "[ . 1 . 2]" 1
73 1 5 ILE MD 1 33 LYS HA 5.000 . 5.500 3.565 2.433 5.343 . 0 0 "[ . 1 . 2]" 1
74 1 5 ILE QG 1 33 LYS H 5.000 . 5.000 5.028 4.664 5.141 0.141 9 0 "[ . 1 . 2]" 1
75 1 5 ILE MD 1 33 LYS QE 5.500 . 6.000 5.314 4.758 6.061 0.061 13 0 "[ . 1 . 2]" 1
76 1 5 ILE MD 1 33 LYS QG 5.500 . 6.000 4.786 3.865 6.029 0.029 13 0 "[ . 1 . 2]" 1
77 1 5 ILE MD 1 33 LYS QB 5.500 . 6.000 4.809 3.715 6.118 0.118 13 0 "[ . 1 . 2]" 1
78 1 5 ILE MD 1 35 LEU HB3 5.000 . 5.500 3.857 2.931 4.239 . 0 0 "[ . 1 . 2]" 1
79 1 5 ILE MD 1 35 LEU HB2 5.000 . 5.500 5.295 4.421 5.577 0.077 3 0 "[ . 1 . 2]" 1
80 1 5 ILE QG 1 35 LEU H 5.000 . 5.000 4.921 4.509 5.141 0.141 9 0 "[ . 1 . 2]" 1
81 1 5 ILE MD 1 35 LEU H 5.000 . 5.500 4.299 3.702 4.867 . 0 0 "[ . 1 . 2]" 1
82 1 5 ILE MG 1 36 ALA MB 5.000 . 6.000 3.772 3.401 4.613 . 0 0 "[ . 1 . 2]" 1
83 1 5 ILE MD 1 36 ALA H . . 4.000 3.358 2.693 4.211 0.211 9 0 "[ . 1 . 2]" 1
84 1 5 ILE MD 1 36 ALA HA 5.000 . 5.500 3.819 2.706 5.338 . 0 0 "[ . 1 . 2]" 1
85 1 5 ILE HG13 1 36 ALA HA 5.000 . 5.000 3.625 1.871 5.035 0.035 3 0 "[ . 1 . 2]" 1
86 1 5 ILE HG12 1 36 ALA HA 5.000 . 5.000 3.071 2.206 4.929 . 0 0 "[ . 1 . 2]" 1
87 1 5 ILE HG13 1 36 ALA MB 5.000 . 5.500 2.434 1.880 3.106 . 0 0 "[ . 1 . 2]" 1
88 1 5 ILE HG12 1 36 ALA MB 5.000 . 5.500 2.612 1.945 4.551 . 0 0 "[ . 1 . 2]" 1
89 1 5 ILE MD 1 36 ALA MB 5.000 . 6.000 2.408 1.996 3.724 . 0 0 "[ . 1 . 2]" 1
90 1 5 ILE QG 1 36 ALA H 5.000 . 5.000 3.592 3.080 3.855 . 0 0 "[ . 1 . 2]" 1
91 1 5 ILE MG 1 46 PHE HZ 5.000 . 5.500 4.775 3.377 5.560 0.060 20 0 "[ . 1 . 2]" 1
92 1 6 ASN H 1 6 ASN QB 3.500 . 3.500 2.122 1.924 2.212 . 0 0 "[ . 1 . 2]" 1
93 1 6 ASN H 1 7 ALA H 2.800 . 2.800 2.457 1.945 2.698 . 0 0 "[ . 1 . 2]" 1
94 1 6 ASN HA 1 7 ALA H 5.000 . 5.000 3.476 3.347 3.552 . 0 0 "[ . 1 . 2]" 1
95 1 6 ASN HB3 1 7 ALA H 3.500 . 3.500 2.808 2.379 3.543 0.043 17 0 "[ . 1 . 2]" 1
96 1 6 ASN HB2 1 7 ALA H 3.500 . 3.500 3.526 3.125 3.586 0.086 10 0 "[ . 1 . 2]" 1
97 1 6 ASN H 1 8 ALA H 5.000 . 5.000 3.954 3.750 4.370 . 0 0 "[ . 1 . 2]" 1
98 1 6 ASN HA 1 9 VAL MG1 5.000 . 5.500 4.073 3.679 4.542 . 0 0 "[ . 1 . 2]" 1
99 1 6 ASN H 1 9 VAL MG2 5.000 . 5.500 4.282 4.062 4.717 . 0 0 "[ . 1 . 2]" 1
100 1 6 ASN HA 1 9 VAL MG2 3.500 . 4.000 2.308 2.032 2.955 . 0 0 "[ . 1 . 2]" 1
101 1 6 ASN HA 1 15 ASN HA 5.500 . 5.500 4.769 4.065 5.501 0.001 20 0 "[ . 1 . 2]" 1
102 1 6 ASN HA 1 16 TYR QB 5.000 . 5.000 2.379 2.041 3.374 . 0 0 "[ . 1 . 2]" 1
103 1 7 ALA H 1 7 ALA MB 2.800 . 3.300 2.317 2.262 2.372 . 0 0 "[ . 1 . 2]" 1
104 1 7 ALA H 1 8 ALA H 2.800 . 2.800 2.490 2.086 2.688 . 0 0 "[ . 1 . 2]" 1
105 1 7 ALA H 1 8 ALA MB 5.000 . 5.500 4.191 3.734 4.395 . 0 0 "[ . 1 . 2]" 1
106 1 7 ALA MB 1 8 ALA H 3.500 . 4.000 2.969 2.819 3.231 . 0 0 "[ . 1 . 2]" 1
107 1 7 ALA MB 1 9 VAL H 5.000 . 5.500 4.672 4.538 4.856 . 0 0 "[ . 1 . 2]" 1
108 1 7 ALA HA 1 9 VAL H 5.000 . 5.000 4.301 3.951 4.523 . 0 0 "[ . 1 . 2]" 1
109 1 7 ALA HA 1 10 ARG H 5.000 . 5.000 3.874 3.615 4.092 . 0 0 "[ . 1 . 2]" 1
110 1 7 ALA HA 1 10 ARG HB3 5.000 . 5.000 3.868 3.546 4.416 . 0 0 "[ . 1 . 2]" 1
111 1 7 ALA HA 1 10 ARG HB2 5.000 . 5.000 5.022 5.002 5.058 0.058 9 0 "[ . 1 . 2]" 1
112 1 8 ALA H 1 8 ALA MB 2.800 . 3.300 2.266 2.242 2.311 . 0 0 "[ . 1 . 2]" 1
113 1 8 ALA H 1 9 VAL H 2.800 . 2.800 2.399 2.101 2.569 . 0 0 "[ . 1 . 2]" 1
114 1 8 ALA MB 1 9 VAL H 3.500 . 4.000 2.737 2.522 2.999 . 0 0 "[ . 1 . 2]" 1
115 1 8 ALA MB 1 9 VAL MG1 3.500 . 4.500 2.478 2.259 2.820 . 0 0 "[ . 1 . 2]" 1
116 1 8 ALA H 1 9 VAL MG1 5.000 . 5.500 3.691 3.413 3.826 . 0 0 "[ . 1 . 2]" 1
117 1 8 ALA H 1 9 VAL MG2 5.000 . 5.500 3.594 3.177 3.787 . 0 0 "[ . 1 . 2]" 1
118 1 8 ALA H 1 10 ARG H 5.000 . 5.000 4.030 3.732 4.232 . 0 0 "[ . 1 . 2]" 1
119 1 8 ALA HA 1 10 ARG H 5.000 . 5.000 4.135 3.985 4.269 . 0 0 "[ . 1 . 2]" 1
120 1 8 ALA MB 1 10 ARG H 5.000 . 5.500 4.418 4.269 4.508 . 0 0 "[ . 1 . 2]" 1
121 1 8 ALA HA 1 11 ALA MB 5.000 . 5.000 4.837 4.374 5.011 0.011 18 0 "[ . 1 . 2]" 1
122 1 8 ALA MB 1 39 ALA MB 3.500 . 4.500 2.072 1.909 2.406 . 0 0 "[ . 1 . 2]" 1
123 1 8 ALA MB 1 39 ALA H 5.000 . 5.500 4.915 4.556 5.279 . 0 0 "[ . 1 . 2]" 1
124 1 8 ALA MB 1 46 PHE QE 3.500 . 4.000 2.779 2.310 4.002 0.002 13 0 "[ . 1 . 2]" 1
125 1 8 ALA MB 1 46 PHE QD 5.000 . 5.500 3.771 2.780 4.812 . 0 0 "[ . 1 . 2]" 1
126 1 8 ALA MB 1 46 PHE HZ 5.000 . 5.500 2.926 2.363 4.497 . 0 0 "[ . 1 . 2]" 1
127 1 9 VAL H 1 9 VAL MG1 2.800 . 3.300 2.422 2.264 2.694 . 0 0 "[ . 1 . 2]" 1
128 1 9 VAL H 1 9 VAL MG2 2.800 . 3.300 1.916 1.787 2.010 0.013 9 0 "[ . 1 . 2]" 1
129 1 9 VAL HA 1 9 VAL MG1 2.800 . 3.300 2.324 2.247 2.394 . 0 0 "[ . 1 . 2]" 1
130 1 9 VAL HA 1 9 VAL HB 2.800 . 2.800 2.448 2.419 2.523 . 0 0 "[ . 1 . 2]" 1
131 1 9 VAL H 1 10 ARG QB 5.000 . 5.000 4.366 4.222 4.693 . 0 0 "[ . 1 . 2]" 1
132 1 9 VAL H 1 10 ARG QG 5.000 . 5.000 3.838 3.146 4.257 . 0 0 "[ . 1 . 2]" 1
133 1 9 VAL H 1 10 ARG QD 5.000 . 5.000 5.026 5.012 5.063 0.063 15 0 "[ . 1 . 2]" 1
134 1 9 VAL MG1 1 10 ARG H 5.000 . 5.500 4.236 4.130 4.315 . 0 0 "[ . 1 . 2]" 1
135 1 9 VAL MG2 1 10 ARG H 3.500 . 4.000 2.914 2.498 3.159 . 0 0 "[ . 1 . 2]" 1
136 1 9 VAL HA 1 12 TYR H 5.000 . 5.000 3.758 3.452 4.248 . 0 0 "[ . 1 . 2]" 1
137 1 9 VAL MG1 1 12 TYR H 5.000 . 5.500 5.272 5.006 5.502 0.002 2 0 "[ . 1 . 2]" 1
138 1 9 VAL HA 1 12 TYR QD 2.800 . 2.800 2.576 2.207 2.817 0.017 9 0 "[ . 1 . 2]" 1
139 1 9 VAL HA 1 12 TYR QE 3.500 . 3.500 2.597 2.232 3.432 . 0 0 "[ . 1 . 2]" 1
140 1 9 VAL HB 1 14 LEU QB 2.800 . 2.800 1.931 1.879 2.028 . 0 0 "[ . 1 . 2]" 1
141 1 9 VAL MG1 1 14 LEU QB 5.000 . 5.500 3.227 2.757 3.443 . 0 0 "[ . 1 . 2]" 1
142 1 9 VAL MG2 1 14 LEU QB 5.000 . 5.500 2.738 2.274 3.323 . 0 0 "[ . 1 . 2]" 1
143 1 9 VAL MG2 1 14 LEU HA 5.000 . 5.500 4.478 4.135 4.903 . 0 0 "[ . 1 . 2]" 1
144 1 9 VAL MG1 1 14 LEU QD 3.500 . 4.500 3.070 2.494 3.865 . 0 0 "[ . 1 . 2]" 1
145 1 9 VAL HB 1 14 LEU QD 5.000 . 5.500 2.820 2.228 3.352 . 0 0 "[ . 1 . 2]" 1
146 1 9 VAL MG1 1 14 LEU H 5.000 . 5.500 5.321 5.152 5.487 . 0 0 "[ . 1 . 2]" 1
147 1 9 VAL MG2 1 14 LEU H 5.000 . 5.500 4.364 3.982 5.024 . 0 0 "[ . 1 . 2]" 1
148 1 9 VAL HB 1 14 LEU H 5.000 . 5.000 3.987 3.725 4.171 . 0 0 "[ . 1 . 2]" 1
149 1 9 VAL H 1 14 LEU QB 5.000 . 5.000 5.013 4.911 5.046 0.046 4 0 "[ . 1 . 2]" 1
150 1 9 VAL MG2 1 15 ASN HA 3.500 . 4.000 2.848 2.589 3.159 . 0 0 "[ . 1 . 2]" 1
151 1 9 VAL MG1 1 15 ASN HA 5.000 . 5.500 5.460 4.717 5.552 0.052 3 0 "[ . 1 . 2]" 1
152 1 9 VAL MG2 1 16 TYR HA 5.000 . 5.500 2.471 2.246 3.086 . 0 0 "[ . 1 . 2]" 1
153 1 9 VAL MG1 1 16 TYR HA 5.500 2.300 6.000 3.322 2.500 3.874 . 0 0 "[ . 1 . 2]" 1
154 1 9 VAL MG1 1 16 TYR QD 5.000 . 5.500 4.097 3.065 4.864 . 0 0 "[ . 1 . 2]" 1
155 1 9 VAL MG2 1 16 TYR QD 5.000 . 5.500 3.905 3.476 4.305 . 0 0 "[ . 1 . 2]" 1
156 1 9 VAL MG2 1 19 PHE HB3 5.000 . 5.500 4.065 3.412 4.923 . 0 0 "[ . 1 . 2]" 1
157 1 9 VAL MG2 1 19 PHE HB2 5.000 . 5.500 3.431 2.702 4.486 . 0 0 "[ . 1 . 2]" 1
158 1 9 VAL MG1 1 19 PHE HB2 5.000 . 5.500 3.082 2.687 3.634 . 0 0 "[ . 1 . 2]" 1
159 1 9 VAL MG1 1 19 PHE H 5.000 . 5.500 5.039 4.472 5.510 0.010 5 0 "[ . 1 . 2]" 1
160 1 9 VAL HA 1 46 PHE QE 5.000 . 5.000 3.777 2.853 4.317 . 0 0 "[ . 1 . 2]" 1
161 1 9 VAL MG1 1 46 PHE QE 5.000 . 5.000 3.136 2.584 3.687 . 0 0 "[ . 1 . 2]" 1
162 1 9 VAL HA 1 46 PHE HZ 5.000 . 5.000 3.734 2.771 4.514 . 0 0 "[ . 1 . 2]" 1
163 1 9 VAL MG1 1 46 PHE HZ 3.500 . 4.000 2.289 2.020 2.824 . 0 0 "[ . 1 . 2]" 1
164 1 9 VAL MG2 1 46 PHE HZ 5.000 . 5.500 4.839 4.470 5.298 . 0 0 "[ . 1 . 2]" 1
165 1 10 ARG H 1 10 ARG QB 3.500 . 3.500 2.598 2.457 2.816 . 0 0 "[ . 1 . 2]" 1
166 1 10 ARG H 1 10 ARG QG 5.000 . 5.000 1.965 1.786 2.139 0.014 15 0 "[ . 1 . 2]" 1
167 1 10 ARG H 1 10 ARG QD 5.000 . 5.000 3.616 3.008 3.900 . 0 0 "[ . 1 . 2]" 1
168 1 10 ARG H 1 11 ALA MB 5.000 . 5.500 4.249 4.174 4.354 . 0 0 "[ . 1 . 2]" 1
169 1 10 ARG HA 1 13 GLY H 5.000 . 5.000 3.307 3.016 3.659 . 0 0 "[ . 1 . 2]" 1
170 1 10 ARG HA 1 14 LEU H 5.000 . 5.000 4.184 3.822 4.652 . 0 0 "[ . 1 . 2]" 1
171 1 11 ALA MB 1 12 TYR H 5.000 . 5.500 2.610 2.287 2.825 . 0 0 "[ . 1 . 2]" 1
172 1 11 ALA HA 1 12 TYR H 5.000 . 5.000 3.574 3.517 3.607 . 0 0 "[ . 1 . 2]" 1
173 1 11 ALA MB 1 12 TYR QD 5.000 . 5.500 3.428 3.092 3.758 . 0 0 "[ . 1 . 2]" 1
174 1 11 ALA MB 1 12 TYR QE 3.500 . 4.000 3.475 3.168 4.010 0.010 5 0 "[ . 1 . 2]" 1
175 1 11 ALA HA 1 13 GLY H 5.000 . 5.000 4.806 4.638 5.003 0.003 1 0 "[ . 1 . 2]" 1
176 1 11 ALA MB 1 13 GLY H 5.000 . 5.500 4.619 4.272 4.832 . 0 0 "[ . 1 . 2]" 1
177 1 12 TYR H 1 12 TYR HB2 3.500 . 3.500 2.539 2.385 2.633 . 0 0 "[ . 1 . 2]" 1
178 1 12 TYR HA 1 12 TYR HB3 2.800 . 2.800 2.486 2.436 2.555 . 0 0 "[ . 1 . 2]" 1
179 1 12 TYR HA 1 12 TYR QD 3.500 . 3.500 2.377 2.231 2.896 . 0 0 "[ . 1 . 2]" 1
180 1 12 TYR HB3 1 12 TYR QD 3.500 . 3.500 2.635 2.348 2.772 . 0 0 "[ . 1 . 2]" 1
181 1 12 TYR HB2 1 12 TYR QD 3.500 . 3.500 2.246 2.218 2.422 . 0 0 "[ . 1 . 2]" 1
182 1 12 TYR HA 1 12 TYR QE 5.500 . 5.500 4.439 4.363 4.586 . 0 0 "[ . 1 . 2]" 1
183 1 12 TYR H 1 13 GLY H 3.500 . 3.500 2.451 2.276 2.583 . 0 0 "[ . 1 . 2]" 1
184 1 12 TYR H 1 13 GLY QA 5.000 . 5.000 4.340 4.217 4.468 . 0 0 "[ . 1 . 2]" 1
185 1 12 TYR HB3 1 13 GLY H 5.000 . 5.000 3.776 3.512 3.968 . 0 0 "[ . 1 . 2]" 1
186 1 12 TYR HB2 1 13 GLY H 5.000 . 5.000 2.535 2.321 2.706 . 0 0 "[ . 1 . 2]" 1
187 1 12 TYR H 1 14 LEU H 3.500 . 3.500 3.460 3.231 3.533 0.033 1 0 "[ . 1 . 2]" 1
188 1 12 TYR HB3 1 14 LEU H 5.000 . 5.000 3.500 3.181 3.737 . 0 0 "[ . 1 . 2]" 1
189 1 12 TYR HB2 1 14 LEU H 5.000 . 5.000 2.091 1.885 2.269 . 0 0 "[ . 1 . 2]" 1
190 1 12 TYR QD 1 50 VAL MG1 5.000 . 5.500 3.679 2.865 4.450 . 0 0 "[ . 1 . 2]" 1
191 1 12 TYR QE 1 50 VAL MG1 5.000 . 5.500 3.010 2.498 4.312 . 0 0 "[ . 1 . 2]" 1
192 1 12 TYR QD 1 50 VAL MG2 5.000 . 5.500 3.981 3.666 4.457 . 0 0 "[ . 1 . 2]" 1
193 1 12 TYR QE 1 50 VAL MG2 5.000 . 5.500 2.711 2.300 3.862 . 0 0 "[ . 1 . 2]" 1
194 1 12 TYR HB3 1 50 VAL MG1 5.000 . 5.500 4.608 4.069 4.991 . 0 0 "[ . 1 . 2]" 1
195 1 12 TYR HB2 1 50 VAL MG1 5.000 . 5.500 5.080 4.617 5.462 . 0 0 "[ . 1 . 2]" 1
196 1 13 GLY H 1 14 LEU H 2.800 . 2.800 1.777 1.766 1.787 0.034 8 0 "[ . 1 . 2]" 1
197 1 14 LEU H 1 14 LEU QB 3.500 . 3.500 2.335 2.211 2.406 . 0 0 "[ . 1 . 2]" 1
198 1 14 LEU HA 1 15 ASN H 2.800 . 2.800 2.189 2.093 2.283 . 0 0 "[ . 1 . 2]" 1
199 1 14 LEU QB 1 15 ASN H 2.800 . 2.800 2.687 2.526 2.810 0.010 15 0 "[ . 1 . 2]" 1
200 1 14 LEU QD 1 15 ASN H 2.800 . 3.300 3.369 3.342 3.394 0.094 7 0 "[ . 1 . 2]" 1
201 1 14 LEU HA 1 17 SER H 5.000 . 5.000 5.070 5.054 5.087 0.087 19 0 "[ . 1 . 2]" 1
202 1 14 LEU QD 1 18 THR HB 5.000 . 5.500 2.599 2.387 2.897 . 0 0 "[ . 1 . 2]" 1
203 1 14 LEU HA 1 18 THR MG 5.000 . 5.500 4.339 4.090 4.622 . 0 0 "[ . 1 . 2]" 1
204 1 14 LEU HA 1 18 THR HB 5.000 . 5.000 4.433 4.105 4.695 . 0 0 "[ . 1 . 2]" 1
205 1 14 LEU MD1 1 18 THR MG 5.000 . 6.000 5.409 3.692 5.915 . 0 0 "[ . 1 . 2]" 1
206 1 14 LEU MD2 1 18 THR MG 5.000 . 6.000 3.784 3.420 5.851 . 0 0 "[ . 1 . 2]" 1
207 1 14 LEU QB 1 18 THR H 5.000 . 5.000 4.033 3.704 4.505 . 0 0 "[ . 1 . 2]" 1
208 1 14 LEU QD 1 18 THR H 5.000 . 5.500 3.593 3.474 3.749 . 0 0 "[ . 1 . 2]" 1
209 1 14 LEU HA 1 19 PHE H 5.000 . 5.000 4.439 4.201 4.611 . 0 0 "[ . 1 . 2]" 1
210 1 14 LEU QD 1 19 PHE HA 3.500 . 4.000 2.448 2.126 2.881 . 0 0 "[ . 1 . 2]" 1
211 1 14 LEU QD 1 19 PHE HB3 5.000 . 5.500 3.754 3.518 4.305 . 0 0 "[ . 1 . 2]" 1
212 1 14 LEU QD 1 19 PHE HB2 5.000 . 5.500 2.480 2.156 3.086 . 0 0 "[ . 1 . 2]" 1
213 1 14 LEU QB 1 19 PHE H 5.000 . 5.000 3.146 2.901 3.586 . 0 0 "[ . 1 . 2]" 1
214 1 14 LEU QD 1 19 PHE H 5.000 . 5.500 2.798 2.621 2.937 . 0 0 "[ . 1 . 2]" 1
215 1 14 LEU QD 1 50 VAL MG2 5.000 . 6.000 3.573 2.681 4.322 . 0 0 "[ . 1 . 2]" 1
216 1 15 ASN H 1 15 ASN HA 2.800 . 2.800 2.882 2.873 2.887 0.087 10 0 "[ . 1 . 2]" 1
217 1 15 ASN HA 1 15 ASN HB3 2.800 . 2.800 2.521 2.480 2.558 . 0 0 "[ . 1 . 2]" 1
218 1 15 ASN HA 1 15 ASN HB2 2.800 . 2.800 2.474 2.424 2.517 . 0 0 "[ . 1 . 2]" 1
219 1 15 ASN H 1 18 THR HB 5.000 . 5.000 4.884 4.642 5.017 0.017 19 0 "[ . 1 . 2]" 1
220 1 15 ASN H 1 18 THR MG 5.000 . 5.500 4.200 4.014 4.458 . 0 0 "[ . 1 . 2]" 1
221 1 15 ASN H 1 18 THR H 5.000 . 5.000 2.903 2.682 3.107 . 0 0 "[ . 1 . 2]" 1
222 1 15 ASN H 1 19 PHE H 5.000 . 5.000 3.631 3.335 3.856 . 0 0 "[ . 1 . 2]" 1
223 1 16 TYR HA 1 16 TYR QD 3.500 . 3.500 2.886 2.112 3.536 0.036 6 0 "[ . 1 . 2]" 1
224 1 16 TYR HB3 1 16 TYR QD 3.500 . 3.500 2.335 2.154 2.622 . 0 0 "[ . 1 . 2]" 1
225 1 16 TYR HB2 1 16 TYR QD 3.500 . 3.500 2.500 2.217 2.777 . 0 0 "[ . 1 . 2]" 1
226 1 16 TYR HA 1 16 TYR QE 5.500 . 5.500 4.856 4.372 5.393 . 0 0 "[ . 1 . 2]" 1
227 1 16 TYR HA 1 19 PHE HB3 5.000 . 5.000 2.466 2.160 2.860 . 0 0 "[ . 1 . 2]" 1
228 1 16 TYR HA 1 19 PHE HB2 5.000 . 5.000 2.751 2.505 3.031 . 0 0 "[ . 1 . 2]" 1
229 1 16 TYR HA 1 19 PHE QD 5.000 . 5.000 3.364 2.862 4.210 . 0 0 "[ . 1 . 2]" 1
230 1 16 TYR QD 1 20 ILE MD 5.000 . 5.500 3.662 3.085 4.996 . 0 0 "[ . 1 . 2]" 1
231 1 16 TYR QE 1 20 ILE MD 5.000 . 5.500 2.947 2.498 3.749 . 0 0 "[ . 1 . 2]" 1
232 1 17 SER H 1 18 THR H 5.000 . 5.000 2.303 2.196 2.369 . 0 0 "[ . 1 . 2]" 1
233 1 17 SER HA 1 18 THR HA 5.000 . 5.000 4.609 4.570 4.655 . 0 0 "[ . 1 . 2]" 1
234 1 17 SER H 1 19 PHE HB3 5.000 . 5.000 4.709 4.301 5.026 0.026 15 0 "[ . 1 . 2]" 1
235 1 17 SER H 1 19 PHE HB2 5.000 . 5.000 4.784 4.555 5.021 0.021 17 0 "[ . 1 . 2]" 1
236 1 17 SER HA 1 20 ILE H 3.500 . 3.500 3.384 3.271 3.528 0.028 14 0 "[ . 1 . 2]" 1
237 1 17 SER HA 1 20 ILE HB 5.000 . 5.000 2.383 2.233 2.667 . 0 0 "[ . 1 . 2]" 1
238 1 17 SER HA 1 20 ILE HG13 5.000 . 5.000 4.304 3.582 5.039 0.039 18 0 "[ . 1 . 2]" 1
239 1 17 SER HA 1 20 ILE HG12 5.000 . 5.000 4.664 3.558 5.047 0.047 3 0 "[ . 1 . 2]" 1
240 1 17 SER HA 1 20 ILE MG 5.000 . 5.500 3.268 3.175 3.322 . 0 0 "[ . 1 . 2]" 1
241 1 17 SER HA 1 20 ILE MD 5.000 . 5.500 3.549 2.781 5.241 . 0 0 "[ . 1 . 2]" 1
242 1 17 SER HA 1 20 ILE QG 5.500 . 5.500 3.880 3.397 4.240 . 0 0 "[ . 1 . 2]" 1
243 1 17 SER H 1 20 ILE MG 5.000 . 5.500 5.523 5.492 5.563 0.063 17 0 "[ . 1 . 2]" 1
244 1 18 THR H 1 18 THR HB 3.500 . 3.500 3.492 3.447 3.515 0.015 5 0 "[ . 1 . 2]" 1
245 1 18 THR HA 1 18 THR MG 2.800 . 3.300 2.196 2.163 2.223 . 0 0 "[ . 1 . 2]" 1
246 1 18 THR H 1 19 PHE H 3.500 . 3.500 2.179 2.025 2.326 . 0 0 "[ . 1 . 2]" 1
247 1 18 THR MG 1 19 PHE H 5.000 . 5.500 4.172 4.136 4.224 . 0 0 "[ . 1 . 2]" 1
248 1 18 THR H 1 19 PHE HB3 5.000 . 5.000 4.528 4.184 4.892 . 0 0 "[ . 1 . 2]" 1
249 1 18 THR H 1 19 PHE HB2 5.000 . 5.000 4.285 4.009 4.537 . 0 0 "[ . 1 . 2]" 1
250 1 18 THR H 1 20 ILE MG 5.000 . 5.500 5.200 5.082 5.335 . 0 0 "[ . 1 . 2]" 1
251 1 18 THR HA 1 21 ASN H 5.000 . 5.000 3.046 2.858 3.190 . 0 0 "[ . 1 . 2]" 1
252 1 18 THR HB 1 21 ASN H 5.000 . 5.000 4.990 4.893 5.032 0.032 11 0 "[ . 1 . 2]" 1
253 1 18 THR HA 1 21 ASN HB3 5.000 . 5.000 3.521 3.099 4.988 . 0 0 "[ . 1 . 2]" 1
254 1 18 THR HA 1 21 ASN HB2 5.000 . 5.000 4.765 3.558 5.039 0.039 17 0 "[ . 1 . 2]" 1
255 1 18 THR HA 1 57 LEU QD 5.000 . 6.000 4.161 3.092 4.964 . 0 0 "[ . 1 . 2]" 1
256 1 18 THR HB 1 57 LEU QD 5.000 . 6.000 3.043 2.023 4.178 . 0 0 "[ . 1 . 2]" 1
257 1 18 THR MG 1 57 LEU MD2 3.500 . 4.500 4.098 3.000 4.510 0.010 18 0 "[ . 1 . 2]" 1
258 1 18 THR MG 1 57 LEU MD1 5.000 . 6.000 4.248 2.556 5.777 . 0 0 "[ . 1 . 2]" 1
259 1 19 PHE H 1 19 PHE HB3 2.800 . 2.800 2.623 2.495 2.802 0.002 18 0 "[ . 1 . 2]" 1
260 1 19 PHE H 1 19 PHE HB2 2.800 . 2.800 2.359 2.190 2.445 . 0 0 "[ . 1 . 2]" 1
261 1 19 PHE HA 1 19 PHE HB2 2.800 . 2.800 2.629 2.589 2.720 . 0 0 "[ . 1 . 2]" 1
262 1 19 PHE H 1 19 PHE QD 5.000 . 5.000 4.105 4.027 4.151 . 0 0 "[ . 1 . 2]" 1
263 1 19 PHE HA 1 19 PHE QD 3.500 . 3.500 2.180 2.027 2.418 . 0 0 "[ . 1 . 2]" 1
264 1 19 PHE H 1 20 ILE H 3.500 . 3.500 2.421 2.302 2.530 . 0 0 "[ . 1 . 2]" 1
265 1 19 PHE HB3 1 20 ILE H 3.500 . 3.500 2.348 2.233 2.597 . 0 0 "[ . 1 . 2]" 1
266 1 19 PHE HB2 1 20 ILE H 3.500 . 3.500 3.548 3.527 3.568 0.068 4 0 "[ . 1 . 2]" 1
267 1 19 PHE QD 1 20 ILE H 5.000 . 5.000 4.025 3.765 4.492 . 0 0 "[ . 1 . 2]" 1
268 1 19 PHE QD 1 20 ILE MD 5.000 . 5.000 4.812 3.405 5.067 0.067 1 0 "[ . 1 . 2]" 1
269 1 9 VAL MG2 1 19 PHE QD 5.000 . 5.500 4.087 3.345 5.395 . 0 0 "[ . 1 . 2]" 1
270 1 9 VAL MG1 1 19 PHE QD 5.000 . 5.500 2.918 2.373 3.918 . 0 0 "[ . 1 . 2]" 1
271 1 19 PHE H 1 21 ASN H 5.000 . 5.000 4.052 3.932 4.160 . 0 0 "[ . 1 . 2]" 1
272 1 19 PHE HA 1 22 GLY H 5.000 . 5.000 3.857 3.540 4.048 . 0 0 "[ . 1 . 2]" 1
273 1 19 PHE QD 1 23 LEU MD1 5.000 . 5.500 3.340 2.584 4.581 . 0 0 "[ . 1 . 2]" 1
274 1 19 PHE QD 1 23 LEU MD2 5.000 . 5.500 3.592 2.695 5.182 . 0 0 "[ . 1 . 2]" 1
275 1 19 PHE QE 1 23 LEU MD1 5.000 . 5.500 3.479 2.184 5.058 . 0 0 "[ . 1 . 2]" 1
276 1 19 PHE QE 1 23 LEU MD2 5.000 . 5.500 3.075 2.688 3.964 . 0 0 "[ . 1 . 2]" 1
277 1 19 PHE QD 1 35 LEU MD1 5.000 . 5.500 5.277 4.767 5.591 0.091 9 0 "[ . 1 . 2]" 1
278 1 19 PHE QE 1 35 LEU MD1 5.000 . 5.500 3.772 3.046 4.600 . 0 0 "[ . 1 . 2]" 1
279 1 19 PHE QD 1 35 LEU MD2 5.000 . 5.500 4.370 3.785 5.470 . 0 0 "[ . 1 . 2]" 1
280 1 19 PHE QE 1 35 LEU MD2 5.000 . 5.500 2.746 2.013 4.364 . 0 0 "[ . 1 . 2]" 1
281 1 19 PHE HZ 1 46 PHE HZ 5.000 . 5.000 4.024 2.836 5.004 0.004 7 0 "[ . 1 . 2]" 1
282 1 19 PHE HZ 1 46 PHE QE 5.000 . 5.000 3.026 2.393 3.887 . 0 0 "[ . 1 . 2]" 1
283 1 19 PHE QE 1 50 VAL MG2 5.000 . 5.500 2.916 2.387 3.306 . 0 0 "[ . 1 . 2]" 1
284 1 19 PHE QD 1 50 VAL MG2 5.000 . 5.500 4.237 3.576 4.598 . 0 0 "[ . 1 . 2]" 1
285 1 19 PHE QD 1 50 VAL MG1 5.000 . 5.500 5.106 4.464 5.510 0.010 18 0 "[ . 1 . 2]" 1
286 1 19 PHE QD 1 50 VAL HA 5.000 . 5.500 4.763 4.246 5.084 . 0 0 "[ . 1 . 2]" 1
287 1 19 PHE QD 1 53 VAL HB 5.000 . 5.000 4.088 3.551 4.565 . 0 0 "[ . 1 . 2]" 1
288 1 19 PHE QD 1 53 VAL MG1 5.000 . 5.500 2.676 2.117 3.308 . 0 0 "[ . 1 . 2]" 1
289 1 19 PHE QD 1 53 VAL MG2 5.000 . 5.500 4.199 3.510 4.703 . 0 0 "[ . 1 . 2]" 1
290 1 20 ILE H 1 20 ILE HB 2.800 . 2.800 1.996 1.795 2.130 0.005 18 0 "[ . 1 . 2]" 1
291 1 20 ILE H 1 20 ILE QG 3.500 . 3.500 3.193 3.017 3.601 0.101 18 0 "[ . 1 . 2]" 1
292 1 20 ILE HA 1 20 ILE MG 2.800 . 3.300 3.044 2.870 3.120 . 0 0 "[ . 1 . 2]" 1
293 1 20 ILE HA 1 20 ILE MD 3.500 . 4.000 3.017 2.007 3.672 . 0 0 "[ . 1 . 2]" 1
294 1 20 ILE H 1 21 ASN H 2.800 . 2.800 2.810 2.752 2.838 0.038 18 0 "[ . 1 . 2]" 1
295 1 20 ILE HB 1 21 ASN H 3.500 . 3.500 3.213 3.022 3.344 . 0 0 "[ . 1 . 2]" 1
296 1 20 ILE MD 1 21 ASN H 5.000 . 5.500 4.870 4.522 5.082 . 0 0 "[ . 1 . 2]" 1
297 1 20 ILE MG 1 21 ASN H 3.500 . 4.000 2.504 2.306 2.673 . 0 0 "[ . 1 . 2]" 1
298 1 20 ILE HG13 1 21 ASN H 5.000 . 5.000 5.012 4.876 5.107 0.107 14 0 "[ . 1 . 2]" 1
299 1 20 ILE HG12 1 21 ASN H 5.000 . 5.000 5.020 4.913 5.097 0.097 18 0 "[ . 1 . 2]" 1
300 1 20 ILE HA 1 22 GLY H 5.000 . 5.000 4.843 4.571 5.049 0.049 17 0 "[ . 1 . 2]" 1
301 1 20 ILE HA 1 23 LEU HB3 5.000 4.000 5.000 5.001 3.920 5.152 0.152 8 0 "[ . 1 . 2]" 1
302 1 20 ILE HA 1 23 LEU HB2 5.000 4.000 5.000 3.873 3.772 3.999 0.228 9 0 "[ . 1 . 2]" 1
303 1 20 ILE HA 1 23 LEU MD1 2.800 . 3.300 2.351 1.973 3.081 . 0 0 "[ . 1 . 2]" 1
304 1 20 ILE MG 1 23 LEU MD1 3.500 2.500 4.500 4.253 3.664 4.605 0.105 17 0 "[ . 1 . 2]" 1
305 1 20 ILE MD 1 23 LEU MD1 5.000 . 6.000 3.616 1.977 4.950 . 0 0 "[ . 1 . 2]" 1
306 1 20 ILE MD 1 23 LEU MD2 6.000 . 7.000 5.494 3.556 6.963 . 0 0 "[ . 1 . 2]" 1
307 1 21 ASN H 1 21 ASN HB3 3.500 . 3.500 2.636 2.453 3.598 0.098 11 0 "[ . 1 . 2]" 1
308 1 21 ASN H 1 22 GLY H 2.800 . 2.800 2.537 2.262 2.824 0.024 18 0 "[ . 1 . 2]" 1
309 1 21 ASN HB3 1 22 GLY H 3.500 . 3.500 3.578 3.541 3.635 0.135 11 0 "[ . 1 . 2]" 1
310 1 21 ASN HB2 1 22 GLY H 3.500 . 3.500 3.511 2.217 3.682 0.182 15 0 "[ . 1 . 2]" 1
311 1 21 ASN H 1 23 LEU H 5.000 . 5.000 4.000 3.804 4.233 . 0 0 "[ . 1 . 2]" 1
312 1 21 ASN HA 1 24 LYS QB 5.000 . 5.000 3.411 3.010 3.723 . 0 0 "[ . 1 . 2]" 1
313 1 21 ASN HA 1 24 LYS H 5.000 . 5.000 3.679 3.512 3.998 . 0 0 "[ . 1 . 2]" 1
314 1 22 GLY H 1 23 LEU H 2.800 . 2.800 2.830 2.755 2.847 0.047 10 0 "[ . 1 . 2]" 1
315 1 22 GLY H 1 24 LYS H 5.000 . 5.000 4.320 4.199 4.521 . 0 0 "[ . 1 . 2]" 1
316 1 22 GLY QA 1 24 LYS H 5.000 . 5.000 3.703 3.411 3.911 . 0 0 "[ . 1 . 2]" 1
317 1 22 GLY HA3 1 25 LYS QB 3.500 . 3.500 2.289 2.102 2.599 . 0 0 "[ . 1 . 2]" 1
318 1 22 GLY HA2 1 25 LYS QB 3.500 . 3.500 3.548 3.528 3.562 0.062 13 0 "[ . 1 . 2]" 1
319 1 22 GLY HA3 1 25 LYS H 5.000 . 5.000 2.872 2.754 2.997 . 0 0 "[ . 1 . 2]" 1
320 1 22 GLY HA2 1 25 LYS H 5.000 . 5.000 4.260 4.148 4.340 . 0 0 "[ . 1 . 2]" 1
321 1 22 GLY HA3 1 26 ALA H 5.000 . 5.000 4.160 3.957 4.307 . 0 0 "[ . 1 . 2]" 1
322 1 22 GLY HA2 1 26 ALA H 5.000 . 5.000 4.935 4.810 5.033 0.033 15 0 "[ . 1 . 2]" 1
323 1 22 GLY HA3 1 53 VAL MG2 5.000 . 5.500 4.848 4.561 5.205 . 0 0 "[ . 1 . 2]" 1
324 1 22 GLY HA2 1 53 VAL MG2 5.000 . 5.500 4.154 3.920 4.378 . 0 0 "[ . 1 . 2]" 1
325 1 22 GLY H 1 53 VAL MG1 5.000 . 5.500 3.865 3.594 4.169 . 0 0 "[ . 1 . 2]" 1
326 1 22 GLY H 1 53 VAL MG2 5.000 . 5.500 5.480 5.181 5.571 0.071 1 0 "[ . 1 . 2]" 1
327 1 22 GLY HA3 1 57 LEU QD 5.000 . 5.500 3.162 2.343 4.168 . 0 0 "[ . 1 . 2]" 1
328 1 22 GLY HA2 1 57 LEU QD 5.000 . 5.500 2.722 1.938 3.269 . 0 0 "[ . 1 . 2]" 1
329 1 22 GLY QA 1 57 LEU H 5.000 . 5.000 4.450 3.669 5.050 0.050 18 0 "[ . 1 . 2]" 1
330 1 22 GLY H 1 57 LEU QD 5.000 . 5.500 3.178 2.596 3.978 . 0 0 "[ . 1 . 2]" 1
331 1 23 LEU H 1 24 LYS H 2.800 . 2.800 2.630 2.575 2.721 . 0 0 "[ . 1 . 2]" 1
332 1 23 LEU QB 1 24 LYS H 2.800 . 2.800 2.540 2.246 2.816 0.016 13 0 "[ . 1 . 2]" 1
333 1 23 LEU QD 1 24 LYS H 5.000 . 5.500 3.980 3.461 4.172 . 0 0 "[ . 1 . 2]" 1
334 1 23 LEU HA 1 26 ALA H 5.000 . 5.000 3.318 3.101 3.557 . 0 0 "[ . 1 . 2]" 1
335 1 23 LEU HG 1 26 ALA MB 5.000 . 5.500 5.273 4.590 5.556 0.056 13 0 "[ . 1 . 2]" 1
336 1 23 LEU HA 1 26 ALA MB 3.500 . 4.000 2.726 2.455 3.053 . 0 0 "[ . 1 . 2]" 1
337 1 23 LEU QB 1 27 GLY H 5.000 . 5.000 4.307 3.841 4.997 . 0 0 "[ . 1 . 2]" 1
338 1 23 LEU HA 1 27 GLY H 5.000 . 5.000 4.027 3.732 4.250 . 0 0 "[ . 1 . 2]" 1
339 1 23 LEU HA 1 28 ILE H 5.000 . 5.000 3.874 3.499 4.093 . 0 0 "[ . 1 . 2]" 1
340 1 23 LEU HA 1 28 ILE HB 5.000 . 5.000 3.235 2.542 3.796 . 0 0 "[ . 1 . 2]" 1
341 1 23 LEU MD2 1 28 ILE HB 3.500 . 4.500 3.099 2.287 4.442 . 0 0 "[ . 1 . 2]" 1
342 1 23 LEU MD1 1 28 ILE MG 5.000 . 6.000 3.684 2.835 4.495 . 0 0 "[ . 1 . 2]" 1
343 1 23 LEU MD2 1 28 ILE MG 3.500 . 4.500 2.835 1.955 4.237 . 0 0 "[ . 1 . 2]" 1
344 1 23 LEU MD1 1 28 ILE MD 5.000 . 6.000 5.104 4.315 6.022 0.022 14 0 "[ . 1 . 2]" 1
345 1 23 LEU MD2 1 28 ILE MD 5.000 . 6.000 3.391 2.141 5.520 . 0 0 "[ . 1 . 2]" 1
346 1 23 LEU MD1 1 28 ILE H 5.000 . 5.500 5.350 4.866 5.547 0.047 15 0 "[ . 1 . 2]" 1
347 1 23 LEU MD1 1 30 LEU QD 5.000 . 6.000 4.506 1.948 5.833 . 0 0 "[ . 1 . 2]" 1
348 1 23 LEU MD2 1 30 LEU QD 5.000 . 6.000 4.213 1.783 5.360 0.017 9 0 "[ . 1 . 2]" 1
349 1 23 LEU MD1 1 30 LEU QB 5.000 . 5.500 3.493 1.854 5.050 . 0 0 "[ . 1 . 2]" 1
350 1 23 LEU MD2 1 30 LEU QB 5.000 . 5.500 3.447 1.876 4.438 . 0 0 "[ . 1 . 2]" 1
351 1 23 LEU MD1 1 35 LEU MD2 5.000 . 6.000 3.976 2.592 5.119 . 0 0 "[ . 1 . 2]" 1
352 1 23 LEU MD2 1 35 LEU MD2 5.000 . 6.000 4.039 3.113 6.067 0.067 17 0 "[ . 1 . 2]" 1
353 1 23 LEU MD1 1 35 LEU MD1 5.000 . 6.000 3.635 2.824 4.662 . 0 0 "[ . 1 . 2]" 1
354 1 23 LEU MD2 1 35 LEU MD1 5.000 . 6.000 3.275 2.254 4.560 . 0 0 "[ . 1 . 2]" 1
355 1 23 LEU MD1 1 49 VAL MG1 5.000 . 6.000 4.313 3.599 4.670 . 0 0 "[ . 1 . 2]" 1
356 1 23 LEU MD2 1 49 VAL MG1 5.000 . 6.000 2.895 2.297 4.712 . 0 0 "[ . 1 . 2]" 1
357 1 23 LEU MD1 1 49 VAL MG2 5.000 . 6.000 5.938 5.465 6.072 0.072 13 0 "[ . 1 . 2]" 1
358 1 23 LEU MD2 1 49 VAL MG2 5.000 . 6.000 4.639 3.903 6.030 0.030 10 0 "[ . 1 . 2]" 1
359 1 23 LEU MD1 1 53 VAL MG1 5.000 . 6.000 4.438 2.559 5.144 . 0 0 "[ . 1 . 2]" 1
360 1 23 LEU MD2 1 53 VAL MG1 5.000 . 6.000 3.072 1.967 5.023 . 0 0 "[ . 1 . 2]" 1
361 1 23 LEU HA 1 53 VAL MG1 5.000 . 5.500 3.280 2.959 3.641 . 0 0 "[ . 1 . 2]" 1
362 1 23 LEU HG 1 53 VAL MG1 5.000 . 5.500 3.579 2.514 4.586 . 0 0 "[ . 1 . 2]" 1
363 1 23 LEU MD1 1 53 VAL MG2 5.000 . 6.000 4.220 2.784 4.627 . 0 0 "[ . 1 . 2]" 1
364 1 23 LEU MD2 1 53 VAL MG2 5.000 . 6.000 2.280 1.928 4.736 . 0 0 "[ . 1 . 2]" 1
365 1 23 LEU H 1 53 VAL MG1 5.000 . 5.500 3.290 2.869 3.672 . 0 0 "[ . 1 . 2]" 1
366 1 23 LEU H 1 53 VAL MG2 5.000 . 5.500 3.917 3.673 4.103 . 0 0 "[ . 1 . 2]" 1
367 1 23 LEU HB3 1 53 VAL MG1 5.000 . 5.500 4.968 4.537 5.336 . 0 0 "[ . 1 . 2]" 1
368 1 23 LEU HB2 1 53 VAL MG1 5.000 . 5.500 4.940 3.280 5.510 0.010 5 0 "[ . 1 . 2]" 1
369 1 23 LEU H 1 57 LEU QD 5.000 . 5.500 4.920 4.271 5.524 0.024 19 0 "[ . 1 . 2]" 1
370 1 24 LYS H 1 25 LYS H 2.800 . 2.800 2.403 2.288 2.552 . 0 0 "[ . 1 . 2]" 1
371 1 24 LYS H 1 26 ALA H 5.000 . 5.000 3.892 3.783 4.083 . 0 0 "[ . 1 . 2]" 1
372 1 24 LYS HA 1 27 GLY H 5.000 . 5.000 3.231 2.750 3.673 . 0 0 "[ . 1 . 2]" 1
373 1 25 LYS H 1 26 ALA H 2.800 . 2.800 2.509 2.243 2.636 . 0 0 "[ . 1 . 2]" 1
374 1 25 LYS QB 1 26 ALA H 2.800 . 2.800 2.745 2.619 2.816 0.016 20 0 "[ . 1 . 2]" 1
375 1 25 LYS H 1 26 ALA MB 5.000 . 5.500 4.236 3.953 4.356 . 0 0 "[ . 1 . 2]" 1
376 1 25 LYS QB 1 56 ALA MB 5.000 . 5.500 2.673 2.001 3.915 . 0 0 "[ . 1 . 2]" 1
377 1 25 LYS HA 1 56 ALA MB 5.000 . 5.500 4.574 3.891 5.529 0.029 9 0 "[ . 1 . 2]" 1
378 1 26 ALA H 1 26 ALA MB 2.800 . 3.300 2.246 2.202 2.297 . 0 0 "[ . 1 . 2]" 1
379 1 26 ALA H 1 27 GLY H 2.800 . 2.800 2.559 2.414 2.806 0.006 17 0 "[ . 1 . 2]" 1
380 1 26 ALA MB 1 27 GLY H 2.800 . 3.300 2.359 2.058 2.693 . 0 0 "[ . 1 . 2]" 1
381 1 26 ALA H 1 27 GLY QA 5.000 . 5.000 4.293 4.190 4.485 . 0 0 "[ . 1 . 2]" 1
382 1 26 ALA MB 1 28 ILE HB 5.000 . 5.500 2.920 1.996 3.525 . 0 0 "[ . 1 . 2]" 1
383 1 26 ALA MB 1 28 ILE QG 5.000 . 5.500 2.208 1.947 2.509 . 0 0 "[ . 1 . 2]" 1
384 1 26 ALA MB 1 28 ILE MD 5.000 . 6.000 2.547 2.166 3.959 . 0 0 "[ . 1 . 2]" 1
385 1 26 ALA MB 1 28 ILE HA 5.000 . 5.500 4.418 3.584 4.636 . 0 0 "[ . 1 . 2]" 1
386 1 26 ALA H 1 28 ILE H 5.000 . 5.000 3.927 3.784 4.335 . 0 0 "[ . 1 . 2]" 1
387 1 26 ALA HA 1 28 ILE H 5.000 . 5.000 5.006 4.778 5.061 0.061 15 0 "[ . 1 . 2]" 1
388 1 26 ALA H 1 28 ILE HB 5.000 . 5.000 4.877 4.375 5.043 0.043 15 0 "[ . 1 . 2]" 1
389 1 26 ALA MB 1 53 VAL HA 5.000 . 5.500 3.147 2.470 4.566 . 0 0 "[ . 1 . 2]" 1
390 1 26 ALA MB 1 53 VAL MG1 5.000 . 6.000 3.773 3.464 4.321 . 0 0 "[ . 1 . 2]" 1
391 1 26 ALA MB 1 53 VAL MG2 5.000 . 6.000 2.283 1.994 3.076 . 0 0 "[ . 1 . 2]" 1
392 1 26 ALA H 1 53 VAL MG1 5.000 . 5.500 4.603 4.384 4.833 . 0 0 "[ . 1 . 2]" 1
393 1 26 ALA H 1 56 ALA MB 5.000 . 5.500 3.171 2.721 4.038 . 0 0 "[ . 1 . 2]" 1
394 1 26 ALA MB 1 56 ALA H 5.000 . 5.500 4.576 3.981 5.115 . 0 0 "[ . 1 . 2]" 1
395 1 26 ALA HA 1 56 ALA MB 5.000 . 5.500 2.494 2.150 2.917 . 0 0 "[ . 1 . 2]" 1
396 1 26 ALA MB 1 56 ALA MB 5.000 . 6.000 2.290 1.979 2.797 . 0 0 "[ . 1 . 2]" 1
397 1 26 ALA MB 1 56 ALA HA 5.000 . 5.500 4.768 4.236 5.505 0.005 5 0 "[ . 1 . 2]" 1
398 1 26 ALA MB 1 57 LEU H 5.000 . 5.500 5.274 4.971 5.561 0.061 18 0 "[ . 1 . 2]" 1
399 1 27 GLY H 1 28 ILE H 2.800 . 2.800 1.822 1.746 2.012 0.054 2 0 "[ . 1 . 2]" 1
400 1 27 GLY HA3 1 28 ILE H 3.500 . 3.500 2.899 2.628 2.986 . 0 0 "[ . 1 . 2]" 1
401 1 27 GLY HA2 1 28 ILE H 3.500 . 3.500 3.536 3.519 3.551 0.051 15 0 "[ . 1 . 2]" 1
402 1 28 ILE H 1 28 ILE HB 2.800 . 2.800 2.320 2.125 2.664 . 0 0 "[ . 1 . 2]" 1
403 1 28 ILE H 1 28 ILE HG13 5.000 . 5.000 2.867 2.312 4.494 . 0 0 "[ . 1 . 2]" 1
404 1 28 ILE H 1 28 ILE HG12 5.000 . 5.000 3.690 2.362 4.001 . 0 0 "[ . 1 . 2]" 1
405 1 28 ILE HA 1 28 ILE HG13 3.500 . 3.500 3.101 2.874 3.621 0.121 2 0 "[ . 1 . 2]" 1
406 1 28 ILE HA 1 28 ILE HG12 3.500 . 3.500 2.566 2.358 2.996 . 0 0 "[ . 1 . 2]" 1
407 1 28 ILE HA 1 28 ILE MG 2.800 . 3.300 2.484 2.341 3.182 . 0 0 "[ . 1 . 2]" 1
408 1 28 ILE HA 1 28 ILE MD 3.500 . 4.000 3.616 2.069 3.980 . 0 0 "[ . 1 . 2]" 1
409 1 28 ILE MG 1 53 VAL MG1 5.000 . 6.000 5.668 3.786 6.030 0.030 9 0 "[ . 1 . 2]" 1
410 1 28 ILE MD 1 53 VAL MG1 5.000 . 6.000 4.809 4.119 6.016 0.016 2 0 "[ . 1 . 2]" 1
411 1 28 ILE MD 1 53 VAL MG2 5.000 . 6.000 2.679 2.050 3.931 . 0 0 "[ . 1 . 2]" 1
412 1 28 ILE MG 1 53 VAL MG2 5.000 . 6.000 3.944 2.152 4.642 . 0 0 "[ . 1 . 2]" 1
413 1 28 ILE MD 1 30 LEU MD1 5.000 . 6.000 5.060 3.260 6.037 0.037 7 0 "[ . 1 . 2]" 1
414 1 28 ILE MD 1 30 LEU MD2 5.000 . 6.000 4.825 3.298 6.073 0.073 17 0 "[ . 1 . 2]" 1
415 1 28 ILE MG 1 30 LEU QB 5.000 . 5.500 2.037 1.855 3.600 . 0 0 "[ . 1 . 2]" 1
416 1 28 ILE MG 1 30 LEU HG 5.000 . 5.500 4.047 2.324 5.623 0.123 17 0 "[ . 1 . 2]" 1
417 1 28 ILE H 1 30 LEU QB 5.000 . 5.000 5.094 5.008 5.133 0.133 4 0 "[ . 1 . 2]" 1
418 1 30 LEU QB 1 35 LEU MD1 3.500 . 4.000 2.502 1.923 4.108 0.108 9 0 "[ . 1 . 2]" 1
419 1 30 LEU QB 1 35 LEU MD2 5.000 3.300 5.500 4.345 3.807 5.514 0.014 17 0 "[ . 1 . 2]" 1
420 1 30 LEU MD2 1 35 LEU HG 5.000 . 5.500 4.355 3.406 5.529 0.029 17 0 "[ . 1 . 2]" 1
421 1 30 LEU MD2 1 35 LEU MD1 5.000 . 6.000 2.539 2.007 3.400 . 0 0 "[ . 1 . 2]" 1
422 1 30 LEU MD2 1 35 LEU MD2 5.000 . 6.000 4.377 2.487 5.225 . 0 0 "[ . 1 . 2]" 1
423 1 30 LEU MD1 1 35 LEU QD 5.000 . 6.000 3.690 1.925 5.145 . 0 0 "[ . 1 . 2]" 1
424 1 30 LEU MD1 1 38 MET ME 5.000 . 6.000 4.788 2.967 6.007 0.007 17 0 "[ . 1 . 2]" 1
425 1 30 LEU MD2 1 38 MET ME 5.000 . 6.000 3.533 2.033 5.383 . 0 0 "[ . 1 . 2]" 1
426 1 30 LEU QD 1 49 VAL MG2 5.000 . 6.000 3.731 2.212 5.437 . 0 0 "[ . 1 . 2]" 1
427 1 31 ASP HB3 1 32 ARG HA 5.000 . 5.000 4.497 3.137 5.127 0.127 12 0 "[ . 1 . 2]" 1
428 1 31 ASP HB2 1 32 ARG HA 5.000 . 5.000 3.821 2.221 4.883 . 0 0 "[ . 1 . 2]" 1
429 1 31 ASP HA 1 35 LEU HB2 5.000 3.300 5.000 3.642 3.250 5.198 0.198 9 0 "[ . 1 . 2]" 1
430 1 31 ASP HA 1 35 LEU HB3 5.000 . 5.000 2.482 2.052 4.393 . 0 0 "[ . 1 . 2]" 1
431 1 31 ASP HA 1 36 ALA MB 3.500 . 4.000 4.124 4.042 4.553 0.553 13 1 "[ . 1 + . 2]" 1
432 1 31 ASP HB3 1 36 ALA MB 5.000 . 5.500 4.704 3.986 5.613 0.113 12 0 "[ . 1 . 2]" 1
433 1 31 ASP HB2 1 36 ALA MB 5.000 . 5.500 5.250 4.474 5.626 0.126 1 0 "[ . 1 . 2]" 1
434 1 5 ILE MG 1 32 ARG HA 5.000 . 5.500 5.244 4.319 5.735 0.235 20 0 "[ . 1 . 2]" 1
435 1 33 LYS H 1 34 ILE H 3.500 . 3.500 3.070 1.800 3.586 0.086 8 0 "[ . 1 . 2]" 1
436 1 33 LYS H 1 34 ILE HB 5.000 . 5.000 4.301 2.703 5.114 0.114 9 0 "[ . 1 . 2]" 1
437 1 33 LYS H 1 34 ILE HG13 5.000 . 5.000 4.743 2.868 5.045 0.045 8 0 "[ . 1 . 2]" 1
438 1 33 LYS H 1 34 ILE HG12 5.000 . 5.000 4.849 3.956 5.106 0.106 12 0 "[ . 1 . 2]" 1
439 1 33 LYS HA 1 35 LEU MD2 5.000 . 5.500 5.398 4.548 5.703 0.203 9 0 "[ . 1 . 2]" 1
440 1 33 LYS HA 1 35 LEU QB 5.000 . 5.000 4.875 4.181 5.104 0.104 16 0 "[ . 1 . 2]" 1
441 1 33 LYS HA 1 35 LEU H 5.000 . 5.000 3.846 2.741 4.773 . 0 0 "[ . 1 . 2]" 1
442 1 33 LYS HA 1 36 ALA H 5.000 . 5.000 3.739 2.317 4.540 . 0 0 "[ . 1 . 2]" 1
443 1 34 ILE H 1 34 ILE HB 3.500 . 3.500 3.111 1.794 3.577 0.077 12 0 "[ . 1 . 2]" 1
444 1 34 ILE HA 1 34 ILE QG 3.500 . 3.500 2.509 2.317 2.893 . 0 0 "[ . 1 . 2]" 1
445 1 34 ILE HA 1 34 ILE MG 2.800 . 3.300 2.492 2.332 2.862 . 0 0 "[ . 1 . 2]" 1
446 1 34 ILE HA 1 34 ILE MD 3.500 . 4.000 3.151 2.143 3.953 . 0 0 "[ . 1 . 2]" 1
447 1 34 ILE H 1 35 LEU H 2.800 . 2.800 2.293 1.684 2.829 0.116 10 0 "[ . 1 . 2]" 1
448 1 34 ILE H 1 35 LEU QB 5.000 . 5.000 3.913 3.387 4.395 . 0 0 "[ . 1 . 2]" 1
449 1 34 ILE H 1 35 LEU QD 5.000 . 6.000 4.767 4.407 5.106 . 0 0 "[ . 1 . 2]" 1
450 1 34 ILE HA 1 35 LEU H 5.000 . 5.000 2.981 2.018 3.714 . 0 0 "[ . 1 . 2]" 1
451 1 34 ILE HB 1 35 LEU H 5.000 . 5.000 3.511 2.197 4.400 . 0 0 "[ . 1 . 2]" 1
452 1 34 ILE QG 1 35 LEU H 5.500 . 5.500 4.141 3.814 4.447 . 0 0 "[ . 1 . 2]" 1
453 1 34 ILE QG 1 36 ALA H 5.500 . 5.500 5.112 4.822 5.530 0.030 10 0 "[ . 1 . 2]" 1
454 1 34 ILE HA 1 37 ASP HB3 5.000 . 5.000 3.245 2.577 5.033 0.033 20 0 "[ . 1 . 2]" 1
455 1 34 ILE HA 1 37 ASP HB2 5.000 . 5.000 4.608 3.343 5.060 0.060 18 0 "[ . 1 . 2]" 1
456 1 34 ILE H 1 36 ALA H 3.500 . 3.500 2.812 2.172 3.264 . 0 0 "[ . 1 . 2]" 1
457 1 35 LEU H 1 35 LEU HB2 3.500 . 3.500 3.228 2.709 3.682 0.182 5 0 "[ . 1 . 2]" 1
458 1 35 LEU H 1 35 LEU HG 3.500 . 3.500 4.463 4.212 4.612 1.112 17 20 [*************-**+***] 1
459 1 35 LEU HA 1 35 LEU HB3 2.800 . 2.800 2.924 2.886 2.955 0.155 19 0 "[ . 1 . 2]" 1
460 1 35 LEU HA 1 35 LEU MD1 3.500 . 4.000 3.571 3.188 3.891 . 0 0 "[ . 1 . 2]" 1
461 1 35 LEU H 1 36 ALA H 3.500 . 3.500 1.710 1.642 1.778 0.158 11 0 "[ . 1 . 2]" 1
462 1 35 LEU HB2 1 36 ALA H 3.500 . 3.500 3.617 3.517 3.688 0.188 11 0 "[ . 1 . 2]" 1
463 1 35 LEU HG 1 36 ALA H 5.000 . 5.000 3.937 3.610 4.292 . 0 0 "[ . 1 . 2]" 1
464 1 35 LEU MD1 1 36 ALA H 5.000 . 5.500 4.432 4.319 4.563 . 0 0 "[ . 1 . 2]" 1
465 1 35 LEU MD2 1 36 ALA H 5.000 . 5.500 2.686 2.436 3.011 . 0 0 "[ . 1 . 2]" 1
466 1 35 LEU MD1 1 37 ASP H 5.500 . 6.000 5.910 5.632 6.074 0.074 20 0 "[ . 1 . 2]" 1
467 1 35 LEU MD2 1 37 ASP H 5.500 . 6.000 4.479 4.023 4.844 . 0 0 "[ . 1 . 2]" 1
468 1 35 LEU HA 1 38 MET H 5.000 . 5.000 3.043 2.770 3.481 . 0 0 "[ . 1 . 2]" 1
469 1 35 LEU HA 1 38 MET HB3 5.000 . 5.000 3.085 2.237 3.767 . 0 0 "[ . 1 . 2]" 1
470 1 35 LEU HA 1 38 MET HB2 5.000 . 5.000 4.707 3.949 5.044 0.044 18 0 "[ . 1 . 2]" 1
471 1 35 LEU HA 1 38 MET ME 3.500 . 4.000 3.062 2.157 3.890 . 0 0 "[ . 1 . 2]" 1
472 1 35 LEU MD1 1 38 MET ME 5.000 . 6.000 2.387 2.017 3.260 . 0 0 "[ . 1 . 2]" 1
473 1 35 LEU MD2 1 38 MET ME 5.000 . 6.000 3.742 3.315 5.131 . 0 0 "[ . 1 . 2]" 1
474 1 35 LEU HB3 1 38 MET H 5.000 . 5.000 5.058 4.822 5.165 0.165 11 0 "[ . 1 . 2]" 1
475 1 35 LEU HB2 1 38 MET H 5.000 . 5.000 5.136 5.029 5.288 0.288 9 0 "[ . 1 . 2]" 1
476 1 35 LEU HG 1 38 MET H 5.000 . 5.000 4.345 3.876 4.795 . 0 0 "[ . 1 . 2]" 1
477 1 35 LEU MD1 1 38 MET H 5.000 . 5.500 5.459 5.047 5.614 0.114 13 0 "[ . 1 . 2]" 1
478 1 35 LEU MD2 1 38 MET H 5.000 . 5.500 4.607 3.656 5.326 . 0 0 "[ . 1 . 2]" 1
479 1 35 LEU MD1 1 46 PHE QD 5.000 . 5.500 3.941 2.515 4.790 . 0 0 "[ . 1 . 2]" 1
480 1 35 LEU MD2 1 46 PHE QD 5.000 . 5.500 3.471 2.519 4.105 . 0 0 "[ . 1 . 2]" 1
481 1 35 LEU MD1 1 46 PHE QE 5.000 . 5.500 3.896 2.367 5.028 . 0 0 "[ . 1 . 2]" 1
482 1 35 LEU MD2 1 46 PHE QE 5.000 . 5.500 2.769 2.019 3.657 . 0 0 "[ . 1 . 2]" 1
483 1 35 LEU QD 1 46 PHE HZ 5.000 . 5.500 4.326 3.173 5.342 . 0 0 "[ . 1 . 2]" 1
484 1 36 ALA H 1 36 ALA MB 2.800 . 3.300 2.040 1.747 2.376 0.053 13 0 "[ . 1 . 2]" 1
485 1 36 ALA H 1 37 ASP H 2.800 . 2.800 2.801 2.649 2.881 0.081 9 0 "[ . 1 . 2]" 1
486 1 36 ALA MB 1 37 ASP H 5.000 . 5.500 2.630 1.837 3.513 . 0 0 "[ . 1 . 2]" 1
487 1 36 ALA H 1 38 MET H 5.000 . 5.000 4.248 4.064 4.422 . 0 0 "[ . 1 . 2]" 1
488 1 36 ALA HA 1 39 ALA H 5.000 . 5.000 2.847 1.780 3.761 0.020 17 0 "[ . 1 . 2]" 1
489 1 36 ALA HA 1 39 ALA MB 3.500 . 4.000 2.273 1.972 3.114 . 0 0 "[ . 1 . 2]" 1
490 1 36 ALA MB 1 39 ALA MB 5.000 . 6.000 3.288 2.145 4.265 . 0 0 "[ . 1 . 2]" 1
491 1 36 ALA MB 1 41 ARG HD3 5.000 . 5.500 5.569 5.366 5.678 0.178 13 0 "[ . 1 . 2]" 1
492 1 36 ALA MB 1 41 ARG HD2 5.000 . 5.500 5.591 5.531 5.687 0.187 13 0 "[ . 1 . 2]" 1
493 1 37 ASP H 1 37 ASP HB3 3.500 . 3.500 2.382 1.916 3.587 0.087 20 0 "[ . 1 . 2]" 1
494 1 37 ASP H 1 37 ASP HB2 3.500 . 3.500 3.392 2.767 3.547 0.047 6 0 "[ . 1 . 2]" 1
495 1 37 ASP HB3 1 38 MET H 3.500 . 3.500 3.369 2.125 3.634 0.134 19 0 "[ . 1 . 2]" 1
496 1 37 ASP HB2 1 38 MET H 3.500 . 3.500 3.569 2.227 3.702 0.202 17 0 "[ . 1 . 2]" 1
497 1 37 ASP H 1 38 MET H 2.800 . 2.800 2.461 1.983 2.744 . 0 0 "[ . 1 . 2]" 1
498 1 37 ASP H 1 39 ALA H 5.000 . 5.000 3.690 3.249 3.968 . 0 0 "[ . 1 . 2]" 1
499 1 37 ASP HA 1 40 VAL H 5.000 . 5.000 3.868 3.673 4.113 . 0 0 "[ . 1 . 2]" 1
500 1 37 ASP HA 1 40 VAL HB 5.000 . 5.000 4.431 3.655 4.948 . 0 0 "[ . 1 . 2]" 1
501 1 37 ASP HA 1 40 VAL MG2 5.000 . 5.500 3.373 3.189 3.651 . 0 0 "[ . 1 . 2]" 1
502 1 37 ASP HB3 1 40 VAL MG2 5.000 . 5.500 5.526 5.012 5.577 0.077 3 0 "[ . 1 . 2]" 1
503 1 37 ASP HB2 1 40 VAL MG2 5.000 . 5.500 5.331 5.023 5.566 0.066 17 0 "[ . 1 . 2]" 1
504 1 38 MET H 1 39 ALA H 2.800 . 2.800 2.706 2.582 2.822 0.022 13 0 "[ . 1 . 2]" 1
505 1 38 MET HB3 1 39 ALA H 5.000 . 5.000 3.606 3.256 4.085 . 0 0 "[ . 1 . 2]" 1
506 1 38 MET HB2 1 39 ALA H 5.000 . 5.000 4.558 4.439 4.695 . 0 0 "[ . 1 . 2]" 1
507 1 38 MET HG3 1 39 ALA H 5.000 . 5.000 4.842 4.501 5.029 0.029 18 0 "[ . 1 . 2]" 1
508 1 38 MET HG2 1 39 ALA H 5.000 . 5.000 3.719 3.336 4.097 . 0 0 "[ . 1 . 2]" 1
509 1 38 MET HA 1 39 ALA HA 5.000 . 5.000 4.753 4.702 4.838 . 0 0 "[ . 1 . 2]" 1
510 1 38 MET H 1 40 VAL H 5.000 . 5.000 4.466 4.235 4.657 . 0 0 "[ . 1 . 2]" 1
511 1 38 MET HA 1 40 VAL H 5.000 . 5.000 3.933 3.673 4.201 . 0 0 "[ . 1 . 2]" 1
512 1 38 MET QG 1 40 VAL H 5.000 . 5.000 5.034 5.011 5.048 0.048 15 0 "[ . 1 . 2]" 1
513 1 38 MET HA 1 41 ARG QB 5.000 . 5.000 3.661 2.727 4.716 . 0 0 "[ . 1 . 2]" 1
514 1 38 MET HA 1 41 ARG H 3.500 . 3.500 3.370 2.925 3.528 0.028 15 0 "[ . 1 . 2]" 1
515 1 38 MET HB3 1 42 ASP H 5.000 . 5.000 4.976 4.687 5.060 0.060 17 0 "[ . 1 . 2]" 1
516 1 38 MET HB2 1 42 ASP H 5.000 . 5.000 4.094 3.625 4.445 . 0 0 "[ . 1 . 2]" 1
517 1 38 MET HA 1 42 ASP H 2.800 . 2.800 2.350 2.061 2.452 . 0 0 "[ . 1 . 2]" 1
518 1 38 MET HG3 1 45 ALA MB 5.000 . 5.500 2.162 1.976 2.757 . 0 0 "[ . 1 . 2]" 1
519 1 38 MET HG2 1 45 ALA MB 5.000 . 5.500 3.241 2.548 3.949 . 0 0 "[ . 1 . 2]" 1
520 1 38 MET ME 1 45 ALA MB 4.500 . 5.500 2.893 2.163 3.737 . 0 0 "[ . 1 . 2]" 1
521 1 38 MET ME 1 45 ALA H 5.000 . 5.500 5.321 4.425 5.563 0.063 4 0 "[ . 1 . 2]" 1
522 1 38 MET HG3 1 45 ALA H 5.000 . 5.000 3.911 3.443 4.308 . 0 0 "[ . 1 . 2]" 1
523 1 38 MET HG2 1 45 ALA H 5.000 . 5.000 4.552 3.854 5.056 0.056 13 0 "[ . 1 . 2]" 1
524 1 38 MET ME 1 46 PHE HA 5.000 . 5.500 3.172 2.106 3.980 . 0 0 "[ . 1 . 2]" 1
525 1 38 MET HB3 1 46 PHE H 5.000 . 5.000 5.085 5.038 5.110 0.110 9 0 "[ . 1 . 2]" 1
526 1 38 MET HB2 1 46 PHE H 5.000 . 5.000 4.450 3.660 4.824 . 0 0 "[ . 1 . 2]" 1
527 1 38 MET ME 1 46 PHE H 5.000 . 5.500 4.153 3.235 4.544 . 0 0 "[ . 1 . 2]" 1
528 1 38 MET ME 1 46 PHE QD 5.000 . 5.500 3.517 2.174 4.342 . 0 0 "[ . 1 . 2]" 1
529 1 38 MET ME 1 46 PHE QE 5.000 . 5.500 4.918 3.514 5.540 0.040 14 0 "[ . 1 . 2]" 1
530 1 38 MET QG 1 46 PHE QD 5.000 . 5.000 3.060 2.045 3.925 . 0 0 "[ . 1 . 2]" 1
531 1 38 MET ME 1 49 VAL MG1 5.000 . 6.000 3.482 2.615 4.540 . 0 0 "[ . 1 . 2]" 1
532 1 38 MET ME 1 49 VAL MG2 5.000 . 6.000 2.114 1.954 2.713 . 0 0 "[ . 1 . 2]" 1
533 1 38 MET ME 1 49 VAL HB 5.000 . 5.500 3.636 2.622 4.715 . 0 0 "[ . 1 . 2]" 1
534 1 38 MET ME 1 49 VAL H 5.000 . 5.500 4.432 3.607 4.959 . 0 0 "[ . 1 . 2]" 1
535 1 39 ALA H 1 39 ALA MB 2.800 . 3.300 2.274 2.220 2.377 . 0 0 "[ . 1 . 2]" 1
536 1 39 ALA H 1 40 VAL H 2.800 . 2.800 2.718 2.396 2.832 0.032 18 0 "[ . 1 . 2]" 1
537 1 39 ALA MB 1 40 VAL H 3.500 . 4.000 2.781 2.538 2.990 . 0 0 "[ . 1 . 2]" 1
538 1 39 ALA MB 1 40 VAL MG2 5.000 . 6.000 2.660 2.437 2.931 . 0 0 "[ . 1 . 2]" 1
539 1 39 ALA H 1 41 ARG H 5.000 . 5.000 4.197 3.915 4.615 . 0 0 "[ . 1 . 2]" 1
540 1 39 ALA HA 1 43 PRO HA 5.000 . 5.000 4.087 3.552 4.645 . 0 0 "[ . 1 . 2]" 1
541 1 39 ALA HA 1 46 PHE H 5.000 . 5.000 4.545 4.184 4.710 . 0 0 "[ . 1 . 2]" 1
542 1 39 ALA MB 1 46 PHE HB2 5.000 . 5.500 3.896 3.643 4.053 . 0 0 "[ . 1 . 2]" 1
543 1 39 ALA H 1 46 PHE QD 5.000 . 5.000 4.180 3.368 4.759 . 0 0 "[ . 1 . 2]" 1
544 1 39 ALA MB 1 46 PHE QD 5.000 . 5.500 3.179 3.005 3.339 . 0 0 "[ . 1 . 2]" 1
545 1 39 ALA MB 1 46 PHE QE 5.000 . 5.500 2.960 2.627 3.214 . 0 0 "[ . 1 . 2]" 1
546 1 39 ALA MB 1 46 PHE HZ 5.000 . 5.500 3.608 3.333 3.881 . 0 0 "[ . 1 . 2]" 1
547 1 40 VAL H 1 40 VAL HB 2.800 . 2.800 2.776 2.443 2.876 0.076 18 0 "[ . 1 . 2]" 1
548 1 40 VAL H 1 40 VAL MG2 2.800 . 3.300 2.077 1.848 2.285 . 0 0 "[ . 1 . 2]" 1
549 1 40 VAL HA 1 40 VAL MG1 2.800 . 3.300 2.206 2.154 2.384 . 0 0 "[ . 1 . 2]" 1
550 1 40 VAL HA 1 40 VAL MG2 2.800 . 3.300 2.677 2.469 2.843 . 0 0 "[ . 1 . 2]" 1
551 1 40 VAL H 1 41 ARG H 2.800 . 2.800 2.159 1.903 2.492 . 0 0 "[ . 1 . 2]" 1
552 1 40 VAL H 1 41 ARG QB 5.000 . 5.000 4.423 3.988 5.026 0.026 4 0 "[ . 1 . 2]" 1
553 1 40 VAL HB 1 41 ARG H 2.800 . 2.800 2.405 2.122 2.642 . 0 0 "[ . 1 . 2]" 1
554 1 40 VAL QG 1 41 ARG H 5.000 . 5.000 3.014 2.880 3.178 . 0 0 "[ . 1 . 2]" 1
555 1 40 VAL QG 1 41 ARG HA 5.000 . 5.000 3.545 3.052 3.856 . 0 0 "[ . 1 . 2]" 1
556 1 40 VAL QG 1 41 ARG QG 5.000 . 5.000 3.646 2.215 4.348 . 0 0 "[ . 1 . 2]" 1
557 1 40 VAL HB 1 42 ASP H 5.000 . 5.000 4.817 4.625 4.970 . 0 0 "[ . 1 . 2]" 1
558 1 40 VAL H 1 42 ASP H 5.000 . 5.000 3.679 3.489 3.856 . 0 0 "[ . 1 . 2]" 1
559 1 41 ARG H 1 41 ARG QB 2.800 . 2.800 2.572 2.370 2.875 0.075 20 0 "[ . 1 . 2]" 1
560 1 41 ARG H 1 42 ASP H 2.800 . 2.800 2.550 2.367 2.702 . 0 0 "[ . 1 . 2]" 1
561 1 41 ARG QB 1 42 ASP H 3.500 . 3.500 3.236 2.804 3.630 0.130 15 0 "[ . 1 . 2]" 1
562 1 41 ARG QD 1 42 ASP H 5.000 . 5.000 4.408 4.164 4.760 . 0 0 "[ . 1 . 2]" 1
563 1 42 ASP H 1 42 ASP HB3 2.800 . 2.800 2.811 2.773 2.859 0.059 13 0 "[ . 1 . 2]" 1
564 1 42 ASP H 1 42 ASP HB2 2.800 . 2.800 2.844 2.803 2.868 0.068 1 0 "[ . 1 . 2]" 1
565 1 42 ASP HA 1 43 PRO HD3 2.800 . 2.800 2.827 2.816 2.839 0.039 4 0 "[ . 1 . 2]" 1
566 1 42 ASP HA 1 43 PRO HD2 2.800 . 2.800 2.155 2.093 2.236 . 0 0 "[ . 1 . 2]" 1
567 1 42 ASP H 1 43 PRO QD 2.800 . 2.800 2.915 2.892 2.944 0.144 15 0 "[ . 1 . 2]" 1
568 1 42 ASP HB3 1 43 PRO QD 5.000 . 5.000 4.282 4.258 4.314 . 0 0 "[ . 1 . 2]" 1
569 1 42 ASP HB2 1 43 PRO QD 5.000 . 5.000 4.251 4.219 4.290 . 0 0 "[ . 1 . 2]" 1
570 1 42 ASP HA 1 44 GLN H 5.000 . 5.000 3.347 3.226 3.420 . 0 0 "[ . 1 . 2]" 1
571 1 42 ASP H 1 45 ALA MB 5.000 . 5.500 5.018 4.801 5.276 . 0 0 "[ . 1 . 2]" 1
572 1 42 ASP HB3 1 45 ALA MB 5.000 . 5.500 2.656 2.437 2.906 . 0 0 "[ . 1 . 2]" 1
573 1 42 ASP HB2 1 45 ALA MB 5.000 . 5.500 3.927 3.729 4.189 . 0 0 "[ . 1 . 2]" 1
574 1 42 ASP HA 1 46 PHE H 5.000 . 5.000 5.007 4.983 5.028 0.028 13 0 "[ . 1 . 2]" 1
575 1 42 ASP HA 1 45 ALA H 5.000 . 5.000 4.261 4.108 4.442 . 0 0 "[ . 1 . 2]" 1
576 1 42 ASP HB3 1 45 ALA H 5.000 . 5.000 3.487 3.370 3.645 . 0 0 "[ . 1 . 2]" 1
577 1 42 ASP HB2 1 45 ALA H 5.000 . 5.000 4.716 4.564 4.813 . 0 0 "[ . 1 . 2]" 1
578 1 42 ASP HB3 1 46 PHE H 5.000 . 5.000 3.411 3.364 3.459 . 0 0 "[ . 1 . 2]" 1
579 1 42 ASP HB2 1 46 PHE H 5.000 . 5.000 5.082 5.052 5.114 0.114 20 0 "[ . 1 . 2]" 1
580 1 43 PRO QD 1 44 GLN H 5.000 . 5.000 2.893 2.743 3.018 . 0 0 "[ . 1 . 2]" 1
581 1 43 PRO QD 1 45 ALA H 5.000 . 5.000 4.622 4.466 4.791 . 0 0 "[ . 1 . 2]" 1
582 1 43 PRO HA 1 46 PHE HB3 3.500 . 3.500 2.162 2.043 2.460 . 0 0 "[ . 1 . 2]" 1
583 1 43 PRO HA 1 46 PHE HB2 3.500 . 3.500 2.638 2.451 3.011 . 0 0 "[ . 1 . 2]" 1
584 1 43 PRO HA 1 46 PHE H 5.000 . 5.000 3.034 2.924 3.161 . 0 0 "[ . 1 . 2]" 1
585 1 43 PRO HD3 1 46 PHE H 5.500 2.300 5.500 5.467 5.366 5.522 0.022 13 0 "[ . 1 . 2]" 1
586 1 43 PRO HD2 1 46 PHE H 5.500 2.300 5.500 5.564 5.546 5.584 0.084 1 0 "[ . 1 . 2]" 1
587 1 44 GLN H 1 45 ALA H 2.800 . 2.800 2.426 2.310 2.554 . 0 0 "[ . 1 . 2]" 1
588 1 44 GLN H 1 45 ALA MB 5.000 . 5.500 4.164 4.017 4.257 . 0 0 "[ . 1 . 2]" 1
589 1 44 GLN HA 1 45 ALA H 5.000 . 5.000 3.619 3.586 3.657 . 0 0 "[ . 1 . 2]" 1
590 1 44 GLN QB 1 45 ALA H 2.800 . 2.800 2.451 2.282 2.654 . 0 0 "[ . 1 . 2]" 1
591 1 44 GLN HA 1 47 GLU H 5.000 . 5.000 3.594 3.355 3.782 . 0 0 "[ . 1 . 2]" 1
592 1 44 GLN HA 1 45 ALA MB 5.000 . 5.500 5.060 4.989 5.095 . 0 0 "[ . 1 . 2]" 1
593 1 44 GLN QB 1 45 ALA MB 5.000 . 5.500 3.549 3.389 3.702 . 0 0 "[ . 1 . 2]" 1
594 1 45 ALA H 1 46 PHE H 2.800 . 2.800 2.424 2.169 2.628 . 0 0 "[ . 1 . 2]" 1
595 1 45 ALA MB 1 46 PHE H 2.800 . 3.300 2.602 2.482 2.782 . 0 0 "[ . 1 . 2]" 1
596 1 45 ALA H 1 48 GLN H 5.000 . 5.000 4.786 4.594 4.930 . 0 0 "[ . 1 . 2]" 1
597 1 45 ALA HA 1 48 GLN H 5.000 . 5.000 3.111 2.820 3.386 . 0 0 "[ . 1 . 2]" 1
598 1 45 ALA HA 1 48 GLN HB3 5.000 . 5.000 4.399 4.061 4.654 . 0 0 "[ . 1 . 2]" 1
599 1 45 ALA HA 1 48 GLN HB2 5.000 . 5.000 2.795 2.390 3.038 . 0 0 "[ . 1 . 2]" 1
600 1 45 ALA HA 1 48 GLN HG3 5.000 . 5.000 3.204 2.482 3.607 . 0 0 "[ . 1 . 2]" 1
601 1 45 ALA HA 1 48 GLN HG2 5.000 . 5.000 3.724 2.468 4.936 . 0 0 "[ . 1 . 2]" 1
602 1 45 ALA MB 1 49 VAL MG2 5.000 . 6.000 3.614 3.323 3.923 . 0 0 "[ . 1 . 2]" 1
603 1 46 PHE H 1 46 PHE HB3 3.500 . 3.500 2.861 2.741 3.006 . 0 0 "[ . 1 . 2]" 1
604 1 46 PHE H 1 46 PHE HB2 3.500 . 3.500 2.467 2.421 2.532 . 0 0 "[ . 1 . 2]" 1
605 1 46 PHE HA 1 46 PHE HB2 2.800 . 2.800 2.562 2.504 2.618 . 0 0 "[ . 1 . 2]" 1
606 1 46 PHE H 1 46 PHE QD 5.000 . 5.000 4.113 3.986 4.187 . 0 0 "[ . 1 . 2]" 1
607 1 46 PHE HA 1 46 PHE QD 3.500 . 3.500 2.218 2.053 2.584 . 0 0 "[ . 1 . 2]" 1
608 1 46 PHE HA 1 46 PHE QE 5.500 . 5.500 4.312 4.214 4.433 . 0 0 "[ . 1 . 2]" 1
609 1 46 PHE QD 1 47 GLU QG 5.000 . 5.000 4.178 3.216 5.027 0.027 19 0 "[ . 1 . 2]" 1
610 1 46 PHE HB3 1 48 GLN H 5.000 . 5.000 4.926 4.747 5.009 0.009 13 0 "[ . 1 . 2]" 1
611 1 46 PHE HA 1 49 VAL H 5.000 . 5.000 3.394 3.033 3.565 . 0 0 "[ . 1 . 2]" 1
612 1 46 PHE HA 1 49 VAL MG2 3.500 . 4.000 3.287 2.508 3.696 . 0 0 "[ . 1 . 2]" 1
613 1 46 PHE HA 1 49 VAL HB 5.000 . 5.000 2.920 2.655 3.225 . 0 0 "[ . 1 . 2]" 1
614 1 46 PHE HZ 1 50 VAL MG2 5.000 . 5.500 3.151 2.874 3.662 . 0 0 "[ . 1 . 2]" 1
615 1 47 GLU H 1 48 GLN H 2.800 . 2.800 2.707 2.612 2.777 . 0 0 "[ . 1 . 2]" 1
616 1 47 GLU HA 1 50 VAL H 5.000 . 5.000 3.270 3.023 3.526 . 0 0 "[ . 1 . 2]" 1
617 1 47 GLU HA 1 50 VAL HB 2.800 . 2.800 2.306 2.051 2.560 . 0 0 "[ . 1 . 2]" 1
618 1 47 GLU HA 1 50 VAL MG2 5.000 . 5.500 3.135 2.858 3.408 . 0 0 "[ . 1 . 2]" 1
619 1 48 GLN H 1 48 GLN HB2 2.800 . 2.800 2.352 2.268 2.466 . 0 0 "[ . 1 . 2]" 1
620 1 48 GLN HA 1 48 GLN HB3 2.800 . 2.800 2.585 2.545 2.644 . 0 0 "[ . 1 . 2]" 1
621 1 48 GLN HB3 1 49 VAL H 3.500 . 3.500 3.549 3.534 3.573 0.073 9 0 "[ . 1 . 2]" 1
622 1 48 GLN HB2 1 49 VAL H 3.500 . 3.500 2.670 2.523 2.855 . 0 0 "[ . 1 . 2]" 1
623 1 48 GLN HA 1 51 ASN QD 5.000 . 5.000 4.610 3.909 5.636 0.636 8 2 "[ . + 1 .- 2]" 1
624 1 48 GLN HA 1 51 ASN H 3.500 . 3.500 3.252 2.962 3.466 . 0 0 "[ . 1 . 2]" 1
625 1 48 GLN HA 1 51 ASN QB 3.500 . 3.500 2.612 2.296 2.935 . 0 0 "[ . 1 . 2]" 1
626 1 48 GLN H 1 50 VAL H 5.000 . 5.000 3.912 3.660 4.107 . 0 0 "[ . 1 . 2]" 1
627 1 48 GLN H 1 50 VAL HB 5.000 . 5.000 4.746 4.574 4.916 . 0 0 "[ . 1 . 2]" 1
628 1 49 VAL H 1 49 VAL HB 3.500 . 3.500 2.375 2.188 2.552 . 0 0 "[ . 1 . 2]" 1
629 1 49 VAL H 1 49 VAL MG2 3.500 . 4.000 2.372 2.211 2.530 . 0 0 "[ . 1 . 2]" 1
630 1 49 VAL HA 1 49 VAL MG1 2.800 . 3.300 2.520 2.392 2.655 . 0 0 "[ . 1 . 2]" 1
631 1 49 VAL HA 1 49 VAL MG2 2.800 . 3.300 2.245 2.146 2.367 . 0 0 "[ . 1 . 2]" 1
632 1 49 VAL H 1 50 VAL H 2.800 . 2.800 2.483 2.384 2.571 . 0 0 "[ . 1 . 2]" 1
633 1 49 VAL HB 1 50 VAL H 2.800 . 2.800 2.688 2.503 2.818 0.018 14 0 "[ . 1 . 2]" 1
634 1 49 VAL MG1 1 50 VAL H 3.500 . 4.000 3.347 3.166 3.657 . 0 0 "[ . 1 . 2]" 1
635 1 49 VAL MG2 1 50 VAL H 3.500 . 4.000 3.960 3.861 4.032 0.032 16 0 "[ . 1 . 2]" 1
636 1 49 VAL H 1 51 ASN H 5.000 . 5.000 3.897 3.743 4.074 . 0 0 "[ . 1 . 2]" 1
637 1 49 VAL H 1 52 LYS H 5.000 . 5.000 4.724 4.493 4.864 . 0 0 "[ . 1 . 2]" 1
638 1 49 VAL HA 1 52 LYS H 3.500 . 3.500 3.380 3.124 3.511 0.011 5 0 "[ . 1 . 2]" 1
639 1 49 VAL MG1 1 52 LYS H 5.000 . 5.500 4.527 4.299 4.660 . 0 0 "[ . 1 . 2]" 1
640 1 49 VAL MG2 1 52 LYS H 5.000 . 5.500 5.088 4.913 5.301 . 0 0 "[ . 1 . 2]" 1
641 1 49 VAL H 1 50 VAL HB 5.000 . 5.000 4.300 4.273 4.351 . 0 0 "[ . 1 . 2]" 1
642 1 49 VAL H 1 50 VAL MG1 5.000 . 5.500 5.570 5.547 5.594 0.094 9 0 "[ . 1 . 2]" 1
643 1 49 VAL H 1 50 VAL MG2 5.000 . 5.500 4.117 3.966 4.274 . 0 0 "[ . 1 . 2]" 1
644 1 49 VAL MG1 1 51 ASN H 5.000 . 5.500 4.926 4.827 5.065 . 0 0 "[ . 1 . 2]" 1
645 1 49 VAL MG2 1 51 ASN H 5.000 . 5.500 5.345 5.221 5.510 0.010 19 0 "[ . 1 . 2]" 1
646 1 50 VAL H 1 50 VAL HB 3.500 . 3.500 2.161 2.099 2.252 . 0 0 "[ . 1 . 2]" 1
647 1 50 VAL H 1 50 VAL MG2 2.800 . 3.300 2.301 2.223 2.375 . 0 0 "[ . 1 . 2]" 1
648 1 50 VAL HA 1 50 VAL MG1 2.800 . 3.300 2.606 2.543 2.695 . 0 0 "[ . 1 . 2]" 1
649 1 50 VAL HA 1 50 VAL MG2 2.800 . 3.300 2.231 2.171 2.286 . 0 0 "[ . 1 . 2]" 1
650 1 50 VAL H 1 51 ASN H 2.800 . 2.800 2.602 2.416 2.762 . 0 0 "[ . 1 . 2]" 1
651 1 50 VAL HB 1 51 ASN H 2.800 . 2.800 2.740 2.630 2.810 0.010 9 0 "[ . 1 . 2]" 1
652 1 50 VAL MG1 1 51 ASN H 3.500 . 4.000 3.212 3.040 3.414 . 0 0 "[ . 1 . 2]" 1
653 1 50 VAL MG2 1 51 ASN H 3.500 . 4.000 4.038 4.021 4.048 0.048 4 0 "[ . 1 . 2]" 1
654 1 50 VAL MG1 1 52 LYS H 5.000 . 5.500 4.849 4.707 4.983 . 0 0 "[ . 1 . 2]" 1
655 1 50 VAL MG2 1 52 LYS H 5.000 . 5.500 5.353 5.114 5.509 0.009 10 0 "[ . 1 . 2]" 1
656 1 50 VAL H 1 52 LYS H 5.000 . 5.000 4.073 3.805 4.257 . 0 0 "[ . 1 . 2]" 1
657 1 50 VAL HA 1 52 LYS H 5.000 . 5.000 4.251 3.898 4.465 . 0 0 "[ . 1 . 2]" 1
658 1 50 VAL HA 1 53 VAL H 5.000 . 5.000 3.345 2.963 3.531 . 0 0 "[ . 1 . 2]" 1
659 1 50 VAL HA 1 53 VAL HB 2.800 . 2.800 2.763 2.594 2.846 0.046 9 0 "[ . 1 . 2]" 1
660 1 50 VAL HA 1 53 VAL MG2 5.000 . 5.500 3.864 3.594 4.151 . 0 0 "[ . 1 . 2]" 1
661 1 50 VAL MG1 1 53 VAL H 5.000 . 5.500 4.614 4.451 4.821 . 0 0 "[ . 1 . 2]" 1
662 1 50 VAL MG2 1 53 VAL H 5.000 . 5.500 5.015 4.754 5.186 . 0 0 "[ . 1 . 2]" 1
663 1 50 VAL MG1 1 54 LYS H 5.000 . 5.500 4.182 4.085 4.275 . 0 0 "[ . 1 . 2]" 1
664 1 50 VAL HA 1 54 LYS H 5.000 . 5.000 4.294 4.170 4.459 . 0 0 "[ . 1 . 2]" 1
665 1 51 ASN H 1 51 ASN QD 5.000 . 5.000 4.231 3.172 4.578 . 0 0 "[ . 1 . 2]" 1
666 1 51 ASN H 1 52 LYS H 2.800 . 2.800 2.636 2.515 2.734 . 0 0 "[ . 1 . 2]" 1
667 1 51 ASN QB 1 52 LYS H 3.500 . 3.500 2.758 2.520 2.956 . 0 0 "[ . 1 . 2]" 1
668 1 51 ASN HA 1 54 LYS H 5.000 . 5.000 3.389 3.076 3.575 . 0 0 "[ . 1 . 2]" 1
669 1 51 ASN HA 1 54 LYS QB 3.500 . 3.500 3.033 2.338 3.527 0.027 9 0 "[ . 1 . 2]" 1
670 1 51 ASN H 1 53 VAL H 5.000 . 5.000 4.118 3.958 4.399 . 0 0 "[ . 1 . 2]" 1
671 1 52 LYS H 1 53 VAL H 2.800 . 2.800 2.558 2.410 2.732 . 0 0 "[ . 1 . 2]" 1
672 1 52 LYS QB 1 53 VAL H 5.000 . 5.000 2.673 2.339 2.849 . 0 0 "[ . 1 . 2]" 1
673 1 52 LYS QG 1 53 VAL H 5.000 . 5.000 3.978 3.563 4.348 . 0 0 "[ . 1 . 2]" 1
674 1 52 LYS H 1 54 LYS H 5.000 . 5.000 3.922 3.715 4.038 . 0 0 "[ . 1 . 2]" 1
675 1 53 VAL H 1 53 VAL HB 2.800 . 2.800 2.258 2.116 2.490 . 0 0 "[ . 1 . 2]" 1
676 1 53 VAL H 1 53 VAL MG1 3.500 . 4.000 3.708 3.613 3.796 . 0 0 "[ . 1 . 2]" 1
677 1 53 VAL HA 1 53 VAL MG1 2.800 . 3.300 2.536 2.333 2.711 . 0 0 "[ . 1 . 2]" 1
678 1 53 VAL HA 1 53 VAL MG2 2.800 . 3.300 2.339 2.239 2.417 . 0 0 "[ . 1 . 2]" 1
679 1 53 VAL H 1 54 LYS H 2.800 . 2.800 2.527 2.348 2.819 0.019 9 0 "[ . 1 . 2]" 1
680 1 53 VAL HB 1 54 LYS H 5.000 . 5.000 3.473 3.063 4.072 . 0 0 "[ . 1 . 2]" 1
681 1 53 VAL MG1 1 54 LYS H 5.000 . 5.500 3.960 3.559 4.406 . 0 0 "[ . 1 . 2]" 1
682 1 53 VAL MG2 1 54 LYS H 5.000 . 5.500 4.251 4.166 4.345 . 0 0 "[ . 1 . 2]" 1
683 1 53 VAL HA 1 58 GLN H 5.000 . 5.000 5.124 5.063 5.186 0.186 20 0 "[ . 1 . 2]" 1
684 1 53 VAL HA 1 56 ALA MB 3.500 . 4.000 2.080 1.902 2.391 . 0 0 "[ . 1 . 2]" 1
685 1 53 VAL MG2 1 54 LYS HA 5.000 . 5.500 5.471 5.267 5.548 0.048 14 0 "[ . 1 . 2]" 1
686 1 53 VAL HA 1 55 GLU H 5.000 . 5.000 3.735 3.355 4.476 . 0 0 "[ . 1 . 2]" 1
687 1 53 VAL H 1 55 GLU H 5.000 . 5.000 4.072 3.565 4.723 . 0 0 "[ . 1 . 2]" 1
688 1 53 VAL HA 1 56 ALA H 3.500 . 3.500 2.840 2.036 3.508 0.008 7 0 "[ . 1 . 2]" 1
689 1 53 VAL MG1 1 56 ALA H 5.000 . 5.500 4.531 3.793 5.060 . 0 0 "[ . 1 . 2]" 1
690 1 53 VAL MG2 1 56 ALA H 5.000 . 5.500 4.611 4.035 5.202 . 0 0 "[ . 1 . 2]" 1
691 1 53 VAL MG1 1 56 ALA MB 5.000 . 6.000 3.268 2.478 3.828 . 0 0 "[ . 1 . 2]" 1
692 1 53 VAL MG2 1 56 ALA MB 5.000 . 6.000 3.026 2.378 3.763 . 0 0 "[ . 1 . 2]" 1
693 1 53 VAL H 1 56 ALA H 5.000 . 5.000 4.519 4.210 4.805 . 0 0 "[ . 1 . 2]" 1
694 1 53 VAL HA 1 57 LEU H 5.000 . 5.000 3.269 2.537 3.769 . 0 0 "[ . 1 . 2]" 1
695 1 53 VAL MG1 1 57 LEU H 5.000 . 5.500 3.725 3.220 4.281 . 0 0 "[ . 1 . 2]" 1
696 1 53 VAL MG2 1 57 LEU H 5.000 . 5.500 4.926 4.377 5.472 . 0 0 "[ . 1 . 2]" 1
697 1 54 LYS H 1 54 LYS QB 2.800 . 2.800 2.373 2.074 2.799 . 0 0 "[ . 1 . 2]" 1
698 1 54 LYS H 1 55 GLU H 2.800 . 2.800 2.315 2.049 2.600 . 0 0 "[ . 1 . 2]" 1
699 1 54 LYS QB 1 55 GLU H 3.500 . 3.500 3.208 2.435 3.585 0.085 12 0 "[ . 1 . 2]" 1
700 1 54 LYS QD 1 55 GLU H 5.000 . 5.000 3.478 2.825 4.686 . 0 0 "[ . 1 . 2]" 1
701 1 54 LYS HA 1 57 LEU H 3.500 . 3.500 3.517 3.209 3.657 0.157 2 0 "[ . 1 . 2]" 1
702 1 54 LYS HA 1 57 LEU MD2 5.000 . 5.500 3.796 2.864 5.318 . 0 0 "[ . 1 . 2]" 1
703 1 54 LYS QB 1 55 GLU HA 5.000 . 5.000 4.309 3.873 4.602 . 0 0 "[ . 1 . 2]" 1
704 1 54 LYS HA 1 56 ALA H 5.000 . 5.000 4.364 3.620 4.735 . 0 0 "[ . 1 . 2]" 1
705 1 54 LYS H 1 56 ALA H 5.000 . 5.000 3.680 3.360 4.052 . 0 0 "[ . 1 . 2]" 1
706 1 54 LYS QD 1 56 ALA H 5.000 . 5.000 4.965 4.621 5.127 0.127 10 0 "[ . 1 . 2]" 1
707 1 54 LYS HA 1 57 LEU QB 5.000 . 5.000 2.917 2.258 3.596 . 0 0 "[ . 1 . 2]" 1
708 1 54 LYS HA 1 58 GLN H 5.000 . 5.000 3.756 2.725 4.784 . 0 0 "[ . 1 . 2]" 1
709 1 54 LYS HA 1 59 VAL H 5.000 . 5.000 4.037 3.244 5.009 0.009 2 0 "[ . 1 . 2]" 1
710 1 55 GLU H 1 55 GLU QB 3.500 . 3.500 2.231 2.013 2.600 . 0 0 "[ . 1 . 2]" 1
711 1 55 GLU H 1 56 ALA H 2.800 . 2.800 2.151 1.792 2.627 0.008 8 0 "[ . 1 . 2]" 1
712 1 55 GLU HB3 1 56 ALA H 3.500 . 3.500 2.833 2.192 3.665 0.165 14 0 "[ . 1 . 2]" 1
713 1 55 GLU HB2 1 56 ALA H 3.500 . 3.500 3.493 2.520 3.641 0.141 16 0 "[ . 1 . 2]" 1
714 1 55 GLU QG 1 56 ALA H 5.000 . 5.000 3.460 2.092 4.457 . 0 0 "[ . 1 . 2]" 1
715 1 55 GLU HA 1 57 LEU H 5.000 . 5.000 4.023 3.527 4.337 . 0 0 "[ . 1 . 2]" 1
716 1 55 GLU QB 1 57 LEU H 5.000 . 5.000 4.471 4.198 5.031 0.031 4 0 "[ . 1 . 2]" 1
717 1 55 GLU QG 1 57 LEU H 5.000 . 5.000 4.948 4.433 5.151 0.151 18 0 "[ . 1 . 2]" 1
718 1 55 GLU HA 1 58 GLN H 5.000 . 5.000 3.407 2.824 4.704 . 0 0 "[ . 1 . 2]" 1
719 1 55 GLU HA 1 59 VAL H 5.000 . 5.000 3.620 2.777 4.145 . 0 0 "[ . 1 . 2]" 1
720 1 55 GLU HA 1 60 GLN H 5.000 . 5.000 3.344 2.845 3.888 . 0 0 "[ . 1 . 2]" 1
721 1 55 GLU QB 1 60 GLN H 5.000 . 5.000 5.072 4.932 5.164 0.164 5 0 "[ . 1 . 2]" 1
722 1 55 GLU HA 1 60 GLN HA 5.000 . 5.000 4.906 4.311 5.072 0.072 13 0 "[ . 1 . 2]" 1
723 1 56 ALA MB 1 57 LEU H 2.800 . 3.300 2.897 2.605 3.341 0.041 19 0 "[ . 1 . 2]" 1
724 1 56 ALA H 1 57 LEU H 2.800 . 2.800 2.480 1.928 2.814 0.014 1 0 "[ . 1 . 2]" 1
725 1 56 ALA MB 1 58 GLN H 5.000 . 5.500 4.445 3.922 5.221 . 0 0 "[ . 1 . 2]" 1
726 1 57 LEU H 1 57 LEU QB 2.800 . 2.800 2.339 2.162 2.817 0.017 18 0 "[ . 1 . 2]" 1
727 1 57 LEU HA 1 57 LEU HG 2.800 . 2.800 2.933 2.850 2.973 0.173 15 0 "[ . 1 . 2]" 1
728 1 57 LEU HA 1 57 LEU QD 2.800 . 3.300 2.121 2.067 2.215 . 0 0 "[ . 1 . 2]" 1
729 1 57 LEU H 1 58 GLN H 2.800 . 2.800 2.107 1.780 2.773 0.020 19 0 "[ . 1 . 2]" 1
730 1 57 LEU QB 1 58 GLN H 5.000 . 5.000 2.413 1.877 2.835 . 0 0 "[ . 1 . 2]" 1
731 1 57 LEU QD 1 58 GLN H 5.000 . 5.500 3.755 3.037 4.154 . 0 0 "[ . 1 . 2]" 1
732 1 57 LEU HG 1 58 GLN H 5.000 . 5.000 3.569 2.746 4.135 . 0 0 "[ . 1 . 2]" 1
733 1 57 LEU QB 1 59 VAL H 5.000 . 5.000 3.219 2.347 4.769 . 0 0 "[ . 1 . 2]" 1
734 1 57 LEU HG 1 59 VAL H 5.000 . 5.000 3.880 3.068 5.077 0.077 18 0 "[ . 1 . 2]" 1
735 1 57 LEU QD 1 59 VAL H 5.000 . 5.500 3.886 3.308 5.094 . 0 0 "[ . 1 . 2]" 1
736 1 57 LEU QD 1 59 VAL QG 5.000 . 6.000 3.184 2.053 5.204 . 0 0 "[ . 1 . 2]" 1
737 1 57 LEU H 1 59 VAL H 5.000 . 5.000 3.887 3.031 4.792 . 0 0 "[ . 1 . 2]" 1
738 1 57 LEU QB 1 59 VAL QG 5.000 . 5.000 3.524 2.056 5.076 0.076 2 0 "[ . 1 . 2]" 1
739 1 57 LEU HG 1 59 VAL QG 5.000 . 5.000 3.992 2.043 5.661 0.661 18 7 "[** * * -1 *. + 2]" 1
740 1 57 LEU HG 1 60 GLN H 5.000 . 5.000 5.091 5.015 5.174 0.174 18 0 "[ . 1 . 2]" 1
741 1 58 GLN H 1 59 VAL H 5.000 . 5.000 2.481 1.838 2.998 . 0 0 "[ . 1 . 2]" 1
742 1 58 GLN QB 1 59 VAL H 5.000 . 5.000 3.516 2.005 4.035 . 0 0 "[ . 1 . 2]" 1
743 1 58 GLN QG 1 59 VAL H 5.000 . 5.000 4.297 3.241 4.926 . 0 0 "[ . 1 . 2]" 1
744 1 58 GLN H 1 59 VAL QG 5.000 . 5.000 3.822 3.200 4.376 . 0 0 "[ . 1 . 2]" 1
745 1 58 GLN HA 1 60 GLN H 5.000 . 5.000 3.199 2.235 4.759 . 0 0 "[ . 1 . 2]" 1
746 1 59 VAL QG 1 60 GLN H 3.500 . 3.500 3.056 2.409 3.635 0.135 9 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 22
_Distance_constraint_stats_list.Viol_count 166
_Distance_constraint_stats_list.Viol_total 99.314
_Distance_constraint_stats_list.Viol_max 0.121
_Distance_constraint_stats_list.Viol_rms 0.0194
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0113
_Distance_constraint_stats_list.Viol_average_violations_only 0.0299
_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 16 TYR 0.214 0.032 4 0 "[ . 1 . 2]"
1 18 THR 1.576 0.068 13 0 "[ . 1 . 2]"
1 19 PHE 0.567 0.045 16 0 "[ . 1 . 2]"
1 20 ILE 0.214 0.032 4 0 "[ . 1 . 2]"
1 22 GLY 1.576 0.068 13 0 "[ . 1 . 2]"
1 23 LEU 0.567 0.045 16 0 "[ . 1 . 2]"
1 42 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
1 43 PRO 0.441 0.028 12 0 "[ . 1 . 2]"
1 45 ALA 1.123 0.087 13 0 "[ . 1 . 2]"
1 46 PHE 0.014 0.007 20 0 "[ . 1 . 2]"
1 47 GLU 0.483 0.028 12 0 "[ . 1 . 2]"
1 48 GLN 0.391 0.044 17 0 "[ . 1 . 2]"
1 49 VAL 1.218 0.087 13 0 "[ . 1 . 2]"
1 50 VAL 0.515 0.121 9 0 "[ . 1 . 2]"
1 51 ASN 0.042 0.013 17 0 "[ . 1 . 2]"
1 52 LYS 0.391 0.044 17 0 "[ . 1 . 2]"
1 53 VAL 0.095 0.024 18 0 "[ . 1 . 2]"
1 54 LYS 0.501 0.121 9 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 16 TYR O 1 20 ILE H 2.200 . 2.200 2.197 2.092 2.232 0.032 4 0 "[ . 1 . 2]" 2
2 1 16 TYR O 1 20 ILE N 3.200 . 3.200 3.055 2.984 3.116 . 0 0 "[ . 1 . 2]" 2
3 1 18 THR O 1 22 GLY H 2.200 . 2.200 2.249 2.239 2.268 0.068 13 0 "[ . 1 . 2]" 2
4 1 18 THR O 1 22 GLY N 3.200 . 3.200 3.229 3.209 3.264 0.064 13 0 "[ . 1 . 2]" 2
5 1 19 PHE O 1 23 LEU H 2.200 . 2.200 2.227 2.169 2.245 0.045 16 0 "[ . 1 . 2]" 2
6 1 19 PHE O 1 23 LEU N 3.200 . 3.200 3.050 2.930 3.155 . 0 0 "[ . 1 . 2]" 2
7 1 42 ASP O 1 46 PHE H 2.200 . 2.200 1.917 1.888 1.951 . 0 0 "[ . 1 . 2]" 2
8 1 42 ASP O 1 46 PHE N 3.200 . 3.200 2.928 2.897 2.959 . 0 0 "[ . 1 . 2]" 2
9 1 43 PRO O 1 47 GLU H 2.200 . 2.200 2.222 2.210 2.228 0.028 12 0 "[ . 1 . 2]" 2
10 1 43 PRO O 1 47 GLU N 3.200 . 3.200 3.113 3.067 3.179 . 0 0 "[ . 1 . 2]" 2
11 1 45 ALA O 1 49 VAL H 2.200 . 2.200 2.256 2.207 2.287 0.087 13 0 "[ . 1 . 2]" 2
12 1 45 ALA O 1 49 VAL N 3.200 . 3.200 3.154 3.090 3.213 0.013 1 0 "[ . 1 . 2]" 2
13 1 46 PHE O 1 50 VAL H 2.200 . 2.200 2.103 2.034 2.207 0.007 20 0 "[ . 1 . 2]" 2
14 1 46 PHE O 1 50 VAL N 3.200 . 3.200 3.046 2.993 3.155 . 0 0 "[ . 1 . 2]" 2
15 1 47 GLU O 1 51 ASN H 2.200 . 2.200 2.152 2.048 2.213 0.013 17 0 "[ . 1 . 2]" 2
16 1 47 GLU O 1 51 ASN N 3.200 . 3.200 3.006 2.883 3.082 . 0 0 "[ . 1 . 2]" 2
17 1 48 GLN O 1 52 LYS H 2.200 . 2.200 2.219 2.188 2.244 0.044 17 0 "[ . 1 . 2]" 2
18 1 48 GLN O 1 52 LYS N 3.200 . 3.200 3.077 2.979 3.156 . 0 0 "[ . 1 . 2]" 2
19 1 49 VAL O 1 53 VAL H 2.200 . 2.200 2.169 1.987 2.224 0.024 18 0 "[ . 1 . 2]" 2
20 1 49 VAL O 1 53 VAL N 3.200 . 3.200 3.063 2.952 3.136 . 0 0 "[ . 1 . 2]" 2
21 1 50 VAL O 1 54 LYS H 2.200 . 2.200 2.215 2.085 2.321 0.121 9 0 "[ . 1 . 2]" 2
22 1 50 VAL O 1 54 LYS N 3.200 . 3.200 2.868 2.747 3.001 . 0 0 "[ . 1 . 2]" 2
stop_
save_
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