NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
392034 |
1ppq   |
5900 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1ppq
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 496
_Distance_constraint_stats_list.Viol_count 890
_Distance_constraint_stats_list.Viol_total 1847.616
_Distance_constraint_stats_list.Viol_max 0.970
_Distance_constraint_stats_list.Viol_rms 0.0599
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0093
_Distance_constraint_stats_list.Viol_average_violations_only 0.1038
_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 4 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 5 LYS 0.431 0.097 2 0 "[ . 1 . 2]"
1 6 SER 0.239 0.066 2 0 "[ . 1 . 2]"
1 7 CYS 0.706 0.097 2 0 "[ . 1 . 2]"
1 8 LYS 3.817 0.561 12 1 "[ . 1 + . 2]"
1 9 THR 1.564 0.211 12 0 "[ . 1 . 2]"
1 10 PRO 1.977 0.302 5 0 "[ . 1 . 2]"
1 11 PRO 1.006 0.522 11 1 "[ . 1+ . 2]"
1 12 ASP 2.787 0.522 11 1 "[ . 1+ . 2]"
1 13 PRO 1.975 0.346 11 0 "[ . 1 . 2]"
1 14 VAL 0.584 0.130 10 0 "[ . 1 . 2]"
1 15 ASN 1.119 0.191 2 0 "[ . 1 . 2]"
1 16 GLY 2.820 0.944 6 2 "[ .+ 1 . -2]"
1 17 MET 0.063 0.036 15 0 "[ . 1 . 2]"
1 18 VAL 2.184 0.570 17 2 "[ .- 1 . + 2]"
1 19 HIS 0.899 0.111 10 0 "[ . 1 . 2]"
1 20 VAL 0.922 0.267 17 0 "[ . 1 . 2]"
1 21 ILE 1.204 0.082 3 0 "[ . 1 . 2]"
1 22 THR 0.193 0.121 2 0 "[ . 1 . 2]"
1 23 ASP 2.719 0.887 8 1 "[ . + 1 . 2]"
1 24 ILE 8.784 0.970 15 5 "[ . *-1 **+ 2]"
1 25 GLN 9.115 0.970 15 2 "[* . 1 + 2]"
1 26 VAL 1.079 0.649 1 1 "[+ . 1 . 2]"
1 27 GLY 0.029 0.015 7 0 "[ . 1 . 2]"
1 28 SER 0.254 0.059 2 0 "[ . 1 . 2]"
1 29 ARG 0.600 0.118 2 0 "[ . 1 . 2]"
1 30 ILE 2.995 0.771 3 1 "[ + . 1 . 2]"
1 31 THR 1.896 0.570 17 2 "[ .- 1 . + 2]"
1 32 TYR 0.445 0.060 18 0 "[ . 1 . 2]"
1 33 SER 8.001 0.908 5 6 "[ * +- 1 ** *]"
1 34 CYS 8.474 0.908 5 6 "[ * +- 1 ** *]"
1 35 THR 7.067 0.944 6 4 "[ .+ 1 *. *-]"
1 36 THR 1.141 0.230 15 0 "[ . 1 . 2]"
1 37 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 38 HIS 0.802 0.051 11 0 "[ . 1 . 2]"
1 39 ARG 0.693 0.062 2 0 "[ . 1 . 2]"
1 40 LEU 8.860 0.885 6 8 "[ .+*- 1* * ***2]"
1 41 ILE 0.555 0.135 15 0 "[ . 1 . 2]"
1 42 GLY 1.786 0.222 16 0 "[ . 1 . 2]"
1 43 HIS 3.906 0.290 18 0 "[ . 1 . 2]"
1 44 SER 3.024 0.885 6 3 "[ .+ - 1* . 2]"
1 45 SER 0.844 0.177 16 0 "[ . 1 . 2]"
1 46 ALA 0.601 0.053 10 0 "[ . 1 . 2]"
1 47 GLU 0.164 0.026 20 0 "[ . 1 . 2]"
1 48 CYS 0.907 0.232 8 0 "[ . 1 . 2]"
1 49 ILE 2.252 0.450 20 0 "[ . 1 . 2]"
1 50 LEU 1.671 0.190 14 0 "[ . 1 . 2]"
1 51 SER 0.344 0.139 15 0 "[ . 1 . 2]"
1 52 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 53 ASN 0.344 0.122 17 0 "[ . 1 . 2]"
1 54 THR 0.941 0.229 17 0 "[ . 1 . 2]"
1 55 ALA 0.809 0.119 17 0 "[ . 1 . 2]"
1 56 HIS 7.273 0.734 9 4 "[ * . +- * . 2]"
1 57 TRP 8.338 0.771 3 4 "[ + . *- * . 2]"
1 58 SER 2.411 0.319 16 0 "[ . 1 . 2]"
1 59 THR 0.529 0.173 1 0 "[ . 1 . 2]"
1 60 LYS 0.262 0.071 12 0 "[ . 1 . 2]"
1 61 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 62 PRO 5.605 0.603 11 4 "[ .* -+* . 2]"
1 63 ILE 7.543 0.603 11 4 "[ .* -+* . 2]"
1 64 CYS 3.412 0.650 14 2 "[ . 1 +. -]"
1 65 GLN 0.253 0.043 14 0 "[ . 1 . 2]"
1 66 ARG 2.029 0.745 13 2 "[ . - 1 + . 2]"
1 67 ILE 6.419 0.745 13 3 "[- . * 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 4 ALA MB 1 5 LYS H 5.000 . 5.000 2.813 1.823 3.652 . 0 0 "[ . 1 . 2]" 1
2 1 5 LYS H 1 5 LYS QG 5.000 . 5.000 3.791 1.974 4.441 . 0 0 "[ . 1 . 2]" 1
3 1 5 LYS H 1 6 SER H 5.000 . 5.000 4.272 3.132 4.618 . 0 0 "[ . 1 . 2]" 1
4 1 5 LYS HA 1 6 SER H 2.700 . 2.700 2.343 2.137 2.766 0.066 2 0 "[ . 1 . 2]" 1
5 1 5 LYS QB 1 6 SER H 5.000 . 5.000 3.256 1.974 4.043 . 0 0 "[ . 1 . 2]" 1
6 1 5 LYS QD 1 6 SER H 5.000 . 5.000 4.136 2.055 5.063 0.063 7 0 "[ . 1 . 2]" 1
7 1 5 LYS QG 1 6 SER H 5.000 . 5.000 2.619 1.691 4.086 . 0 0 "[ . 1 . 2]" 1
8 1 5 LYS QG 1 7 CYS H 5.000 . 5.000 4.667 3.375 5.097 0.097 2 0 "[ . 1 . 2]" 1
9 1 6 SER H 1 7 CYS H 5.000 . 5.000 3.259 1.524 4.469 . 0 0 "[ . 1 . 2]" 1
10 1 6 SER HB2 1 7 CYS H 5.000 . 5.000 4.183 3.213 4.631 . 0 0 "[ . 1 . 2]" 1
11 1 6 SER HB3 1 7 CYS H 5.000 . 5.000 4.013 2.332 4.613 . 0 0 "[ . 1 . 2]" 1
12 1 7 CYS H 1 7 CYS QB . . 3.300 2.429 2.284 2.830 . 0 0 "[ . 1 . 2]" 1
13 1 7 CYS H 1 24 ILE HB 5.000 . 5.000 4.340 3.603 5.006 0.006 1 0 "[ . 1 . 2]" 1
14 1 7 CYS H 1 24 ILE MD 5.000 . 5.000 3.427 2.403 4.785 . 0 0 "[ . 1 . 2]" 1
15 1 7 CYS H 1 25 GLN HA 5.000 . 5.000 3.167 1.909 4.980 . 0 0 "[ . 1 . 2]" 1
16 1 7 CYS H 1 26 VAL H 5.000 . 5.000 4.752 3.964 5.022 0.022 16 0 "[ . 1 . 2]" 1
17 1 7 CYS H 1 55 ALA MB 5.000 . 5.000 3.989 3.156 5.017 0.017 20 0 "[ . 1 . 2]" 1
18 1 7 CYS H 1 57 TRP HE3 5.000 . 5.000 4.916 4.623 5.085 0.085 16 0 "[ . 1 . 2]" 1
19 1 7 CYS HA 1 8 LYS H 2.700 . 2.700 2.278 2.139 2.550 . 0 0 "[ . 1 . 2]" 1
20 1 7 CYS QB 1 8 LYS H 3.300 . 3.300 2.760 2.127 3.207 . 0 0 "[ . 1 . 2]" 1
21 1 7 CYS QB 1 57 TRP HE1 3.300 . 3.300 2.918 2.381 3.191 . 0 0 "[ . 1 . 2]" 1
22 1 7 CYS QB 1 57 TRP HZ2 5.000 . 5.000 2.888 2.339 3.533 . 0 0 "[ . 1 . 2]" 1
23 1 8 LYS H 1 8 LYS HB3 3.300 . 3.300 3.273 2.506 3.861 0.561 12 1 "[ . 1 + . 2]" 1
24 1 8 LYS H 1 8 LYS QD 5.000 . 5.000 3.948 1.869 5.101 0.101 16 0 "[ . 1 . 2]" 1
25 1 8 LYS H 1 8 LYS QG 5.000 . 5.000 2.854 1.933 4.278 . 0 0 "[ . 1 . 2]" 1
26 1 8 LYS H 1 55 ALA MB 5.000 . 5.000 4.308 3.330 5.003 0.003 7 0 "[ . 1 . 2]" 1
27 1 8 LYS H 1 57 TRP HD1 5.000 . 5.000 4.873 4.185 5.065 0.065 16 0 "[ . 1 . 2]" 1
28 1 8 LYS H 1 57 TRP HE1 5.000 . 5.000 4.048 3.579 4.796 . 0 0 "[ . 1 . 2]" 1
29 1 8 LYS HA 1 9 THR H 3.300 . 3.300 2.346 2.138 3.049 . 0 0 "[ . 1 . 2]" 1
30 1 8 LYS HA 1 57 TRP HE1 5.000 . 5.000 4.450 3.462 5.037 0.037 11 0 "[ . 1 . 2]" 1
31 1 8 LYS HB2 1 9 THR H 5.000 . 5.000 4.158 2.979 4.627 . 0 0 "[ . 1 . 2]" 1
32 1 8 LYS HB3 1 9 THR H 5.000 . 5.000 3.833 1.804 4.638 . 0 0 "[ . 1 . 2]" 1
33 1 9 THR H 1 24 ILE MD 5.000 . 5.000 4.277 3.089 5.044 0.044 9 0 "[ . 1 . 2]" 1
34 1 9 THR HA 1 10 PRO QD 3.300 . 3.300 2.413 1.767 3.511 0.211 12 0 "[ . 1 . 2]" 1
35 1 9 THR HA 1 57 TRP HE1 5.000 . 5.000 2.979 1.719 4.978 . 0 0 "[ . 1 . 2]" 1
36 1 9 THR HB 1 10 PRO QD 2.700 . 2.700 2.385 1.652 2.877 0.177 17 0 "[ . 1 . 2]" 1
37 1 9 THR HB 1 57 TRP HE1 5.000 . 5.000 3.949 2.402 5.037 0.037 14 0 "[ . 1 . 2]" 1
38 1 10 PRO HA 1 11 PRO HD2 3.300 . 3.300 2.246 2.016 2.588 . 0 0 "[ . 1 . 2]" 1
39 1 10 PRO HA 1 11 PRO HD3 3.300 . 3.300 2.299 1.977 2.445 . 0 0 "[ . 1 . 2]" 1
40 1 10 PRO HB2 1 30 ILE MD 5.000 . 5.000 4.324 2.963 5.302 0.302 5 0 "[ . 1 . 2]" 1
41 1 10 PRO QD 1 24 ILE MG 5.000 . 5.000 4.046 2.802 5.015 0.015 8 0 "[ . 1 . 2]" 1
42 1 10 PRO QD 1 57 TRP HE1 5.000 . 5.000 2.181 1.590 2.855 . 0 0 "[ . 1 . 2]" 1
43 1 10 PRO QD 1 57 TRP HE3 5.000 . 5.000 3.598 3.147 4.045 . 0 0 "[ . 1 . 2]" 1
44 1 11 PRO HA 1 12 ASP H 2.700 . 2.700 2.351 2.148 2.722 0.022 3 0 "[ . 1 . 2]" 1
45 1 11 PRO HB2 1 12 ASP H 5.000 . 5.000 3.163 1.905 4.371 . 0 0 "[ . 1 . 2]" 1
46 1 11 PRO HB3 1 12 ASP H 5.000 . 5.000 3.659 2.730 4.662 . 0 0 "[ . 1 . 2]" 1
47 1 11 PRO HG2 1 12 ASP H 5.000 . 5.000 4.719 3.628 5.522 0.522 11 1 "[ . 1+ . 2]" 1
48 1 12 ASP H 1 12 ASP QB . . 3.300 2.580 2.251 2.921 . 0 0 "[ . 1 . 2]" 1
49 1 12 ASP H 1 13 PRO HD2 5.000 . 5.000 4.890 4.056 5.346 0.346 11 0 "[ . 1 . 2]" 1
50 1 12 ASP H 1 18 VAL MG1 5.000 . 5.000 4.444 2.786 5.011 0.011 8 0 "[ . 1 . 2]" 1
51 1 12 ASP QB 1 13 PRO HD3 5.000 . 5.000 4.027 3.617 4.570 . 0 0 "[ . 1 . 2]" 1
52 1 12 ASP QB 1 18 VAL H 5.000 . 5.000 4.243 2.920 4.840 . 0 0 "[ . 1 . 2]" 1
53 1 13 PRO HA 1 14 VAL H 2.700 . 2.700 2.343 2.146 2.809 0.109 15 0 "[ . 1 . 2]" 1
54 1 13 PRO HB2 1 14 VAL H 5.000 . 5.000 3.151 1.942 4.133 . 0 0 "[ . 1 . 2]" 1
55 1 13 PRO HB2 1 16 GLY H 5.000 . 5.000 4.438 3.365 5.026 0.026 5 0 "[ . 1 . 2]" 1
56 1 13 PRO HB3 1 14 VAL H 5.000 . 5.000 3.322 2.398 4.046 . 0 0 "[ . 1 . 2]" 1
57 1 14 VAL H 1 14 VAL HB 2.700 . 2.700 2.563 2.163 2.830 0.130 10 0 "[ . 1 . 2]" 1
58 1 14 VAL H 1 14 VAL QG 3.300 . 3.300 2.196 1.926 3.182 . 0 0 "[ . 1 . 2]" 1
59 1 14 VAL H 1 15 ASN H 5.000 . 5.000 4.581 4.514 4.655 . 0 0 "[ . 1 . 2]" 1
60 1 14 VAL HA 1 15 ASN H 2.700 . 2.700 2.263 2.149 2.804 0.104 10 0 "[ . 1 . 2]" 1
61 1 14 VAL HA 1 16 GLY H 5.000 . 5.000 3.909 3.288 4.672 . 0 0 "[ . 1 . 2]" 1
62 1 14 VAL HB 1 15 ASN H 5.000 . 5.000 4.070 3.560 4.416 . 0 0 "[ . 1 . 2]" 1
63 1 14 VAL QG 1 15 ASN H . . 3.300 2.315 1.314 2.660 . 0 0 "[ . 1 . 2]" 1
64 1 14 VAL QG 1 15 ASN HD21 5.000 . 5.000 2.899 1.511 4.487 . 0 0 "[ . 1 . 2]" 1
65 1 14 VAL QG 1 15 ASN HD22 5.000 . 5.000 2.983 2.163 4.310 . 0 0 "[ . 1 . 2]" 1
66 1 14 VAL QG 1 35 THR H 6.000 . 6.000 5.405 4.593 5.708 . 0 0 "[ . 1 . 2]" 1
67 1 14 VAL QG 1 64 CYS HB2 5.000 . 5.000 2.867 2.227 4.317 . 0 0 "[ . 1 . 2]" 1
68 1 15 ASN H 1 15 ASN HA 2.700 . 2.700 2.343 2.271 2.733 0.033 11 0 "[ . 1 . 2]" 1
69 1 15 ASN H 1 15 ASN HD21 5.000 . 5.000 4.395 2.145 5.191 0.191 2 0 "[ . 1 . 2]" 1
70 1 15 ASN H 1 16 GLY H 3.300 . 3.300 2.897 2.707 3.256 . 0 0 "[ . 1 . 2]" 1
71 1 15 ASN H 1 35 THR MG 5.000 . 5.000 4.897 4.355 5.076 0.076 2 0 "[ . 1 . 2]" 1
72 1 15 ASN HA 1 16 GLY H 5.000 . 5.000 2.921 2.350 3.515 . 0 0 "[ . 1 . 2]" 1
73 1 15 ASN HB2 1 16 GLY H 5.000 . 5.000 3.933 2.766 4.493 . 0 0 "[ . 1 . 2]" 1
74 1 15 ASN HB2 1 35 THR H 5.000 . 5.000 3.985 3.773 4.271 . 0 0 "[ . 1 . 2]" 1
75 1 15 ASN HB2 1 38 HIS HD2 5.000 . 5.000 4.226 2.342 5.027 0.027 16 0 "[ . 1 . 2]" 1
76 1 15 ASN HB3 1 16 GLY H 5.000 . 5.000 4.289 3.758 4.477 . 0 0 "[ . 1 . 2]" 1
77 1 15 ASN HB3 1 35 THR H 5.000 . 5.000 3.691 2.953 4.583 . 0 0 "[ . 1 . 2]" 1
78 1 15 ASN HD21 1 38 HIS HD2 5.000 . 5.000 4.221 3.394 5.028 0.028 10 0 "[ . 1 . 2]" 1
79 1 16 GLY H 1 17 MET H 5.000 . 5.000 4.397 4.143 4.605 . 0 0 "[ . 1 . 2]" 1
80 1 16 GLY H 1 34 CYS HA 5.000 . 5.000 4.490 3.721 5.005 0.005 13 0 "[ . 1 . 2]" 1
81 1 16 GLY H 1 35 THR H 5.000 . 5.000 4.636 3.900 5.007 0.007 4 0 "[ . 1 . 2]" 1
82 1 16 GLY HA2 1 17 MET H 3.300 . 3.300 2.557 2.134 2.941 . 0 0 "[ . 1 . 2]" 1
83 1 16 GLY HA2 1 34 CYS HA 3.300 . 3.300 2.549 1.683 3.751 0.451 6 0 "[ . 1 . 2]" 1
84 1 16 GLY HA2 1 35 THR H 3.300 . 3.300 3.118 2.212 4.244 0.944 6 2 "[ .+ 1 . -2]" 1
85 1 16 GLY HA3 1 17 MET H 3.300 . 3.300 2.616 2.250 3.336 0.036 15 0 "[ . 1 . 2]" 1
86 1 16 GLY HA3 1 34 CYS HA 5.000 . 5.000 2.347 1.794 3.713 . 0 0 "[ . 1 . 2]" 1
87 1 17 MET H 1 17 MET ME 5.000 . 5.000 4.407 3.160 5.013 0.013 1 0 "[ . 1 . 2]" 1
88 1 17 MET H 1 17 MET QG 5.000 . 5.000 2.689 1.919 4.277 . 0 0 "[ . 1 . 2]" 1
89 1 17 MET HA 1 18 VAL H 2.700 . 2.700 2.247 2.156 2.639 . 0 0 "[ . 1 . 2]" 1
90 1 17 MET HB3 1 18 VAL H 5.000 . 5.000 4.041 3.567 4.447 . 0 0 "[ . 1 . 2]" 1
91 1 17 MET QG 1 33 SER H 5.000 . 5.000 4.503 4.061 4.794 . 0 0 "[ . 1 . 2]" 1
92 1 18 VAL H 1 18 VAL MG1 3.300 . 3.300 2.030 1.897 2.686 . 0 0 "[ . 1 . 2]" 1
93 1 18 VAL HA 1 19 HIS H 2.700 . 2.700 2.286 2.184 2.644 . 0 0 "[ . 1 . 2]" 1
94 1 18 VAL HA 1 33 SER H 5.000 . 5.000 3.179 2.525 3.876 . 0 0 "[ . 1 . 2]" 1
95 1 18 VAL HB 1 19 HIS H 5.000 . 5.000 3.715 1.859 4.114 . 0 0 "[ . 1 . 2]" 1
96 1 18 VAL HB 1 33 SER H 5.000 . 5.000 4.970 4.661 5.029 0.029 10 0 "[ . 1 . 2]" 1
97 1 18 VAL MG1 1 19 HIS H 5.000 . 5.000 3.705 3.334 3.895 . 0 0 "[ . 1 . 2]" 1
98 1 18 VAL MG2 1 19 HIS H 3.300 . 3.300 2.382 2.063 3.326 0.026 17 0 "[ . 1 . 2]" 1
99 1 18 VAL MG2 1 30 ILE MD 5.000 . 5.000 2.319 1.776 3.885 . 0 0 "[ . 1 . 2]" 1
100 1 18 VAL MG2 1 31 THR H 5.000 . 5.000 4.178 3.370 5.570 0.570 17 2 "[ .- 1 . + 2]" 1
101 1 18 VAL MG2 1 33 SER H 5.000 . 5.000 4.683 4.294 5.414 0.414 17 0 "[ . 1 . 2]" 1
102 1 19 HIS H 1 19 HIS HD2 5.000 . 5.000 3.986 2.504 5.111 0.111 10 0 "[ . 1 . 2]" 1
103 1 19 HIS H 1 20 VAL H 5.000 . 5.000 3.943 2.360 4.648 . 0 0 "[ . 1 . 2]" 1
104 1 19 HIS H 1 30 ILE MD 5.000 . 5.000 4.055 2.574 4.376 . 0 0 "[ . 1 . 2]" 1
105 1 19 HIS H 1 30 ILE QG 5.000 . 5.000 4.975 4.530 5.045 0.045 13 0 "[ . 1 . 2]" 1
106 1 19 HIS H 1 31 THR H 5.000 . 5.000 3.614 2.849 3.969 . 0 0 "[ . 1 . 2]" 1
107 1 19 HIS H 1 32 TYR HA 5.000 . 5.000 3.328 2.788 4.139 . 0 0 "[ . 1 . 2]" 1
108 1 19 HIS HB2 1 20 VAL H 5.000 . 5.000 3.979 1.740 4.601 . 0 0 "[ . 1 . 2]" 1
109 1 19 HIS HB2 1 31 THR H 5.000 . 5.000 3.826 2.859 5.028 0.028 17 0 "[ . 1 . 2]" 1
110 1 19 HIS HB3 1 20 VAL H 5.000 . 5.000 3.605 2.204 4.475 . 0 0 "[ . 1 . 2]" 1
111 1 19 HIS HB3 1 31 THR H 5.000 . 5.000 4.183 1.890 5.020 0.020 4 0 "[ . 1 . 2]" 1
112 1 20 VAL H 1 20 VAL HB 3.300 . 3.300 2.871 2.492 3.567 0.267 17 0 "[ . 1 . 2]" 1
113 1 20 VAL H 1 20 VAL QG 3.300 . 3.300 2.171 1.734 2.632 . 0 0 "[ . 1 . 2]" 1
114 1 20 VAL H 1 21 ILE H 5.000 . 5.000 4.212 3.393 4.576 . 0 0 "[ . 1 . 2]" 1
115 1 20 VAL H 1 30 ILE MG 5.000 . 5.000 4.168 2.238 4.910 . 0 0 "[ . 1 . 2]" 1
116 1 20 VAL HA 1 21 ILE H 2.700 . 2.700 2.179 2.137 2.307 . 0 0 "[ . 1 . 2]" 1
117 1 20 VAL HA 1 22 THR H 5.000 . 5.000 4.360 3.613 5.018 0.018 10 0 "[ . 1 . 2]" 1
118 1 20 VAL HA 1 30 ILE MG 5.000 . 5.000 2.125 1.698 3.099 . 0 0 "[ . 1 . 2]" 1
119 1 20 VAL QG 1 23 ASP H 5.000 . 5.000 3.717 2.822 4.947 . 0 0 "[ . 1 . 2]" 1
120 1 20 VAL QG 1 24 ILE H 5.000 . 5.000 4.268 3.241 5.002 0.002 11 0 "[ . 1 . 2]" 1
121 1 21 ILE H 1 21 ILE HB 3.300 . 3.300 2.578 2.456 2.623 . 0 0 "[ . 1 . 2]" 1
122 1 21 ILE H 1 21 ILE MD 3.300 . 3.300 3.164 1.678 3.382 0.082 3 0 "[ . 1 . 2]" 1
123 1 21 ILE H 1 21 ILE HG12 5.000 . 5.000 2.691 1.972 3.847 . 0 0 "[ . 1 . 2]" 1
124 1 21 ILE H 1 21 ILE HG13 5.000 . 5.000 2.931 1.892 3.856 . 0 0 "[ . 1 . 2]" 1
125 1 21 ILE H 1 22 THR H 3.300 . 3.300 2.867 2.225 3.279 . 0 0 "[ . 1 . 2]" 1
126 1 21 ILE H 1 30 ILE HA 5.000 . 5.000 3.218 2.475 4.363 . 0 0 "[ . 1 . 2]" 1
127 1 21 ILE H 1 30 ILE QG 5.000 . 5.000 5.025 4.914 5.071 0.071 6 0 "[ . 1 . 2]" 1
128 1 21 ILE H 1 30 ILE MG 5.000 . 5.000 2.087 1.738 3.004 . 0 0 "[ . 1 . 2]" 1
129 1 21 ILE HA 1 22 THR H 5.000 . 5.000 3.554 3.516 3.574 . 0 0 "[ . 1 . 2]" 1
130 1 21 ILE HB 1 22 THR H 3.300 . 3.300 2.223 1.784 2.750 . 0 0 "[ . 1 . 2]" 1
131 1 21 ILE MD 1 22 THR H 5.000 . 5.000 4.338 3.733 4.609 . 0 0 "[ . 1 . 2]" 1
132 1 21 ILE MD 1 31 THR H 5.000 . 5.000 3.564 2.509 4.451 . 0 0 "[ . 1 . 2]" 1
133 1 21 ILE MG 1 22 THR H 5.000 . 5.000 3.083 2.552 3.639 . 0 0 "[ . 1 . 2]" 1
134 1 22 THR H 1 23 ASP H 3.300 . 3.300 2.225 1.595 3.055 . 0 0 "[ . 1 . 2]" 1
135 1 22 THR HA 1 23 ASP H 5.000 . 5.000 3.546 3.447 3.573 . 0 0 "[ . 1 . 2]" 1
136 1 22 THR HB 1 23 ASP H 3.300 . 3.300 2.749 1.933 3.421 0.121 2 0 "[ . 1 . 2]" 1
137 1 22 THR MG 1 23 ASP H 5.000 . 5.000 3.405 1.479 3.840 . 0 0 "[ . 1 . 2]" 1
138 1 23 ASP H 1 24 ILE H 5.000 . 5.000 4.083 1.723 4.470 . 0 0 "[ . 1 . 2]" 1
139 1 23 ASP H 1 24 ILE QG 5.000 . 5.000 4.935 4.230 5.110 0.110 3 0 "[ . 1 . 2]" 1
140 1 23 ASP H 1 25 GLN H 5.000 . 5.000 4.818 4.023 5.078 0.078 10 0 "[ . 1 . 2]" 1
141 1 23 ASP H 1 28 SER QB 5.000 . 5.000 3.761 2.348 5.013 0.013 8 0 "[ . 1 . 2]" 1
142 1 23 ASP HA 1 24 ILE H 3.300 . 3.300 2.650 2.144 3.331 0.031 8 0 "[ . 1 . 2]" 1
143 1 23 ASP HB2 1 24 ILE H 5.000 . 5.000 3.319 1.804 4.280 . 0 0 "[ . 1 . 2]" 1
144 1 23 ASP HB2 1 25 GLN H 5.000 . 5.000 3.471 2.882 5.022 0.022 14 0 "[ . 1 . 2]" 1
145 1 23 ASP HB3 1 24 ILE H 3.300 . 3.300 2.475 1.795 4.187 0.887 8 1 "[ . + 1 . 2]" 1
146 1 23 ASP HB3 1 25 GLN H 5.000 . 5.000 3.178 2.386 4.491 . 0 0 "[ . 1 . 2]" 1
147 1 24 ILE H 1 24 ILE MD 5.000 . 5.000 3.696 2.241 4.507 . 0 0 "[ . 1 . 2]" 1
148 1 24 ILE H 1 24 ILE HG12 5.000 . 5.000 3.060 1.908 3.828 . 0 0 "[ . 1 . 2]" 1
149 1 24 ILE H 1 24 ILE HG13 3.300 . 3.300 2.853 2.056 4.136 0.836 14 5 "[ . *-1 *+* 2]" 1
150 1 24 ILE H 1 25 GLN H 3.300 . 3.300 2.648 1.858 3.329 0.029 16 0 "[ . 1 . 2]" 1
151 1 24 ILE H 1 25 GLN HE21 5.000 . 5.000 4.791 4.118 5.348 0.348 15 0 "[ . 1 . 2]" 1
152 1 24 ILE HA 1 25 GLN H 3.300 . 3.300 2.860 2.463 3.345 0.045 4 0 "[ . 1 . 2]" 1
153 1 24 ILE HA 1 57 TRP HH2 5.000 . 5.000 2.806 2.005 3.549 . 0 0 "[ . 1 . 2]" 1
154 1 24 ILE HA 1 57 TRP HZ2 6.000 . 6.000 3.497 2.327 4.775 . 0 0 "[ . 1 . 2]" 1
155 1 24 ILE HB 1 57 TRP HZ2 5.000 . 5.000 3.588 1.779 4.973 . 0 0 "[ . 1 . 2]" 1
156 1 24 ILE QG 1 25 GLN H 5.000 . 5.000 4.122 3.778 4.777 . 0 0 "[ . 1 . 2]" 1
157 1 24 ILE HG13 1 25 GLN H 5.000 . 5.000 4.570 4.038 5.970 0.970 15 1 "[ . 1 + 2]" 1
158 1 24 ILE MG 1 57 TRP HZ2 5.000 . 5.000 2.172 1.541 3.685 . 0 0 "[ . 1 . 2]" 1
159 1 25 GLN H 1 25 GLN HB3 3.300 . 3.300 3.379 2.554 3.811 0.511 15 1 "[ . 1 + 2]" 1
160 1 25 GLN H 1 25 GLN HG2 5.000 . 5.000 3.099 1.954 4.087 . 0 0 "[ . 1 . 2]" 1
161 1 25 GLN H 1 25 GLN HG3 5.000 . 5.000 2.915 1.974 4.058 . 0 0 "[ . 1 . 2]" 1
162 1 25 GLN H 1 28 SER QB 5.000 . 5.000 3.139 2.277 4.266 . 0 0 "[ . 1 . 2]" 1
163 1 25 GLN HA 1 26 VAL H 2.700 . 2.700 2.571 2.228 2.747 0.047 20 0 "[ . 1 . 2]" 1
164 1 25 GLN HB2 1 26 VAL H 3.300 . 3.300 2.874 1.834 3.949 0.649 1 1 "[+ . 1 . 2]" 1
165 1 25 GLN HB3 1 26 VAL H 5.000 . 5.000 2.653 1.905 3.956 . 0 0 "[ . 1 . 2]" 1
166 1 25 GLN HG2 1 26 VAL H 5.000 . 5.000 4.277 3.960 4.998 . 0 0 "[ . 1 . 2]" 1
167 1 25 GLN HG3 1 26 VAL H 5.000 . 5.000 4.203 2.970 5.016 0.016 1 0 "[ . 1 . 2]" 1
168 1 26 VAL H 1 26 VAL HB 2.700 . 2.700 2.593 2.538 2.663 . 0 0 "[ . 1 . 2]" 1
169 1 26 VAL H 1 26 VAL QG 2.700 . 2.700 1.973 1.885 2.056 . 0 0 "[ . 1 . 2]" 1
170 1 26 VAL H 1 27 GLY H 5.000 . 5.000 4.588 4.499 4.618 . 0 0 "[ . 1 . 2]" 1
171 1 26 VAL H 1 48 CYS HB3 5.000 . 5.000 4.467 3.766 5.008 0.008 6 0 "[ . 1 . 2]" 1
172 1 26 VAL HA 1 26 VAL QG . . 3.300 2.228 2.121 2.349 . 0 0 "[ . 1 . 2]" 1
173 1 26 VAL HA 1 27 GLY H 2.700 . 2.700 2.185 2.143 2.223 . 0 0 "[ . 1 . 2]" 1
174 1 26 VAL HA 1 28 SER H 5.000 . 5.000 3.319 3.184 3.534 . 0 0 "[ . 1 . 2]" 1
175 1 26 VAL HA 1 48 CYS H 5.000 . 5.000 4.484 3.868 5.008 0.008 6 0 "[ . 1 . 2]" 1
176 1 26 VAL HB 1 27 GLY H 5.000 . 5.000 4.069 3.927 4.236 . 0 0 "[ . 1 . 2]" 1
177 1 26 VAL QG 1 27 GLY H 3.300 . 3.300 2.450 2.277 2.777 . 0 0 "[ . 1 . 2]" 1
178 1 26 VAL QG 1 28 SER H 5.000 . 5.000 4.042 3.906 4.149 . 0 0 "[ . 1 . 2]" 1
179 1 27 GLY H 1 28 SER H 3.300 . 3.300 2.521 2.244 2.842 . 0 0 "[ . 1 . 2]" 1
180 1 27 GLY H 1 28 SER QB 5.000 . 5.000 4.666 4.202 5.003 0.003 20 0 "[ . 1 . 2]" 1
181 1 27 GLY H 1 47 GLU QG 5.000 . 5.000 3.998 3.251 5.006 0.006 15 0 "[ . 1 . 2]" 1
182 1 27 GLY H 1 48 CYS H 5.000 . 5.000 3.907 3.204 4.556 . 0 0 "[ . 1 . 2]" 1
183 1 27 GLY H 1 48 CYS HB2 5.000 . 5.000 4.060 1.761 5.015 0.015 7 0 "[ . 1 . 2]" 1
184 1 27 GLY H 1 48 CYS HB3 5.000 . 5.000 2.906 2.104 3.547 . 0 0 "[ . 1 . 2]" 1
185 1 27 GLY HA2 1 28 SER H 5.000 . 5.000 3.362 3.196 3.485 . 0 0 "[ . 1 . 2]" 1
186 1 27 GLY HA3 1 28 SER H 5.000 . 5.000 3.171 2.983 3.359 . 0 0 "[ . 1 . 2]" 1
187 1 28 SER H 1 28 SER QB 2.700 . 2.700 2.494 2.269 2.720 0.020 20 0 "[ . 1 . 2]" 1
188 1 28 SER H 1 47 GLU QG 5.000 . 5.000 4.761 4.183 5.026 0.026 20 0 "[ . 1 . 2]" 1
189 1 28 SER H 1 48 CYS H 5.000 . 5.000 4.061 3.202 4.658 . 0 0 "[ . 1 . 2]" 1
190 1 28 SER H 1 48 CYS HB2 5.000 . 5.000 4.085 2.403 5.010 0.010 17 0 "[ . 1 . 2]" 1
191 1 28 SER H 1 48 CYS HB3 5.000 . 5.000 3.550 3.035 4.523 . 0 0 "[ . 1 . 2]" 1
192 1 28 SER H 1 57 TRP HH2 5.000 . 5.000 4.474 3.671 4.911 . 0 0 "[ . 1 . 2]" 1
193 1 28 SER HA 1 29 ARG H 2.700 . 2.700 2.331 2.144 2.602 . 0 0 "[ . 1 . 2]" 1
194 1 28 SER QB 1 29 ARG H 3.300 . 3.300 2.763 2.060 3.359 0.059 2 0 "[ . 1 . 2]" 1
195 1 29 ARG H 1 29 ARG HB2 3.300 . 3.300 3.185 2.905 3.334 0.034 6 0 "[ . 1 . 2]" 1
196 1 29 ARG H 1 29 ARG HB3 3.300 . 3.300 2.743 2.529 2.940 . 0 0 "[ . 1 . 2]" 1
197 1 29 ARG H 1 29 ARG QD 5.000 . 5.000 4.970 4.760 5.118 0.118 2 0 "[ . 1 . 2]" 1
198 1 29 ARG H 1 29 ARG HG2 5.000 . 5.000 4.467 4.410 4.553 . 0 0 "[ . 1 . 2]" 1
199 1 29 ARG H 1 29 ARG HG3 5.000 . 5.000 4.758 4.644 4.827 . 0 0 "[ . 1 . 2]" 1
200 1 29 ARG HA 1 30 ILE H 2.700 . 2.700 2.212 2.141 2.294 . 0 0 "[ . 1 . 2]" 1
201 1 29 ARG HA 1 46 ALA H 5.000 . 5.000 4.341 3.630 5.016 0.016 18 0 "[ . 1 . 2]" 1
202 1 29 ARG HA 1 47 GLU HA 3.300 . 3.300 2.905 2.415 3.306 0.006 7 0 "[ . 1 . 2]" 1
203 1 29 ARG HA 1 48 CYS H 5.000 . 5.000 4.040 3.657 4.499 . 0 0 "[ . 1 . 2]" 1
204 1 29 ARG HA 1 57 TRP HH2 5.000 . 5.000 2.932 2.322 3.693 . 0 0 "[ . 1 . 2]" 1
205 1 29 ARG HB2 1 30 ILE H 5.000 . 5.000 4.460 4.168 4.594 . 0 0 "[ . 1 . 2]" 1
206 1 29 ARG HB3 1 30 ILE H 5.000 . 5.000 4.396 4.152 4.486 . 0 0 "[ . 1 . 2]" 1
207 1 29 ARG HG2 1 30 ILE H 5.000 . 5.000 3.731 3.007 4.121 . 0 0 "[ . 1 . 2]" 1
208 1 29 ARG HG2 1 46 ALA H 5.000 . 5.000 3.767 3.014 4.605 . 0 0 "[ . 1 . 2]" 1
209 1 29 ARG HG3 1 30 ILE H 5.000 . 5.000 3.829 3.001 4.259 . 0 0 "[ . 1 . 2]" 1
210 1 30 ILE H 1 30 ILE MD 5.000 . 5.000 3.684 3.472 3.924 . 0 0 "[ . 1 . 2]" 1
211 1 30 ILE H 1 30 ILE HG12 3.300 . 3.300 2.107 1.922 3.199 . 0 0 "[ . 1 . 2]" 1
212 1 30 ILE H 1 30 ILE HG13 3.300 . 3.300 2.988 1.877 3.215 . 0 0 "[ . 1 . 2]" 1
213 1 30 ILE H 1 30 ILE MG 3.300 . 3.300 2.423 2.191 2.836 . 0 0 "[ . 1 . 2]" 1
214 1 30 ILE H 1 46 ALA H 5.000 . 5.000 3.885 3.057 4.612 . 0 0 "[ . 1 . 2]" 1
215 1 30 ILE H 1 47 GLU HA 5.000 . 5.000 4.228 3.544 4.774 . 0 0 "[ . 1 . 2]" 1
216 1 30 ILE H 1 57 TRP HH2 5.000 . 5.000 2.797 2.328 3.275 . 0 0 "[ . 1 . 2]" 1
217 1 30 ILE HA 1 31 THR H 2.700 . 2.700 2.547 2.468 2.754 0.054 19 0 "[ . 1 . 2]" 1
218 1 30 ILE HB 1 31 THR H 5.000 . 5.000 2.129 1.772 2.266 . 0 0 "[ . 1 . 2]" 1
219 1 30 ILE MD 1 31 THR H 5.000 . 5.000 3.799 2.287 4.045 . 0 0 "[ . 1 . 2]" 1
220 1 30 ILE MD 1 46 ALA MB 5.000 . 5.000 3.071 2.260 3.837 . 0 0 "[ . 1 . 2]" 1
221 1 30 ILE MD 1 57 TRP HE3 5.000 . 5.000 4.239 3.602 4.723 . 0 0 "[ . 1 . 2]" 1
222 1 30 ILE MD 1 57 TRP HE3 5.000 . 5.000 3.239 2.832 4.236 . 0 0 "[ . 1 . 2]" 1
223 1 30 ILE MD 1 57 TRP HH2 5.000 . 5.000 3.339 2.912 3.973 . 0 0 "[ . 1 . 2]" 1
224 1 30 ILE QG 1 31 THR H 3.300 . 3.300 3.249 2.802 3.446 0.146 19 0 "[ . 1 . 2]" 1
225 1 30 ILE HG12 1 46 ALA H 5.000 . 5.000 4.097 2.936 4.881 . 0 0 "[ . 1 . 2]" 1
226 1 30 ILE HG12 1 57 TRP HE3 5.000 . 5.000 3.750 3.254 4.639 . 0 0 "[ . 1 . 2]" 1
227 1 30 ILE HG12 1 57 TRP HE3 5.000 . 5.000 3.257 2.987 3.396 . 0 0 "[ . 1 . 2]" 1
228 1 30 ILE HG12 1 57 TRP HH2 3.300 . 3.300 2.430 2.116 2.815 . 0 0 "[ . 1 . 2]" 1
229 1 30 ILE HG13 1 46 ALA H 5.000 . 5.000 3.723 2.881 4.353 . 0 0 "[ . 1 . 2]" 1
230 1 30 ILE HG13 1 57 TRP HE3 5.000 . 5.000 4.878 4.192 5.771 0.771 3 1 "[ + . 1 . 2]" 1
231 1 30 ILE HG13 1 57 TRP HH2 5.000 . 5.000 4.294 2.850 5.253 0.253 3 0 "[ . 1 . 2]" 1
232 1 30 ILE MG 1 31 THR H 5.000 . 5.000 3.598 3.459 3.675 . 0 0 "[ . 1 . 2]" 1
233 1 31 THR HA 1 32 TYR H 2.700 . 2.700 2.244 2.145 2.506 . 0 0 "[ . 1 . 2]" 1
234 1 31 THR HA 1 32 TYR QD 5.000 . 5.000 3.789 2.879 5.060 0.060 18 0 "[ . 1 . 2]" 1
235 1 31 THR HA 1 45 SER H 5.000 . 5.000 4.756 4.098 5.027 0.027 20 0 "[ . 1 . 2]" 1
236 1 31 THR HA 1 45 SER HA 2.700 . 2.700 2.365 1.832 2.706 0.006 14 0 "[ . 1 . 2]" 1
237 1 31 THR HA 1 46 ALA H 5.000 . 5.000 3.778 3.104 4.301 . 0 0 "[ . 1 . 2]" 1
238 1 31 THR HB 1 32 TYR H 3.300 . 3.300 2.962 2.153 3.351 0.051 4 0 "[ . 1 . 2]" 1
239 1 31 THR MG 1 32 TYR H 5.000 . 5.000 3.606 1.689 3.950 . 0 0 "[ . 1 . 2]" 1
240 1 31 THR MG 1 45 SER HA 5.000 . 5.000 3.354 2.392 3.821 . 0 0 "[ . 1 . 2]" 1
241 1 31 THR MG 1 45 SER QB 5.000 . 5.000 2.975 1.812 3.895 . 0 0 "[ . 1 . 2]" 1
242 1 31 THR MG 1 46 ALA H 5.000 . 5.000 4.356 3.488 5.010 0.010 1 0 "[ . 1 . 2]" 1
243 1 32 TYR H 1 32 TYR QD 5.000 . 5.000 2.796 2.261 4.416 . 0 0 "[ . 1 . 2]" 1
244 1 32 TYR H 1 45 SER HA 5.000 . 5.000 3.102 2.496 3.780 . 0 0 "[ . 1 . 2]" 1
245 1 32 TYR H 1 45 SER QB 5.000 . 5.000 4.370 3.382 5.020 0.020 7 0 "[ . 1 . 2]" 1
246 1 32 TYR HA 1 33 SER H 2.700 . 2.700 2.239 2.142 2.466 . 0 0 "[ . 1 . 2]" 1
247 1 32 TYR HB2 1 32 TYR QD 3.300 . 3.300 2.405 2.304 2.549 . 0 0 "[ . 1 . 2]" 1
248 1 32 TYR HB2 1 33 SER H 5.000 . 5.000 4.050 3.468 4.660 . 0 0 "[ . 1 . 2]" 1
249 1 32 TYR HB2 1 40 LEU QD 5.000 . 5.000 2.788 1.958 4.423 . 0 0 "[ . 1 . 2]" 1
250 1 32 TYR HB2 1 44 SER HA 5.000 . 5.000 3.146 2.040 5.015 0.015 16 0 "[ . 1 . 2]" 1
251 1 32 TYR HB3 1 33 SER H 5.000 . 5.000 3.096 2.302 4.224 . 0 0 "[ . 1 . 2]" 1
252 1 32 TYR HB3 1 40 LEU QD 5.000 . 5.000 2.798 1.796 3.249 . 0 0 "[ . 1 . 2]" 1
253 1 32 TYR QD 1 45 SER H 5.000 . 5.000 3.647 2.490 5.037 0.037 13 0 "[ . 1 . 2]" 1
254 1 32 TYR QD 1 45 SER HA 5.000 . 5.000 3.333 2.244 5.012 0.012 13 0 "[ . 1 . 2]" 1
255 1 33 SER H 1 33 SER HG 5.000 . 5.000 3.793 2.026 4.940 . 0 0 "[ . 1 . 2]" 1
256 1 33 SER H 1 40 LEU QD 5.000 . 5.000 4.103 3.252 4.938 . 0 0 "[ . 1 . 2]" 1
257 1 33 SER HB2 1 34 CYS H 3.300 . 3.300 3.471 2.049 4.208 0.908 5 6 "[ * +- 1 ** *]" 1
258 1 33 SER HB3 1 34 CYS H 5.000 . 5.000 3.387 2.234 4.214 . 0 0 "[ . 1 . 2]" 1
259 1 34 CYS H 1 34 CYS HB2 3.300 . 3.300 2.870 2.355 3.432 0.132 13 0 "[ . 1 . 2]" 1
260 1 34 CYS H 1 40 LEU QD 5.000 . 5.000 3.989 2.511 4.956 . 0 0 "[ . 1 . 2]" 1
261 1 34 CYS HA 1 35 THR H 2.700 . 2.700 2.530 2.144 2.747 0.047 13 0 "[ . 1 . 2]" 1
262 1 34 CYS HB2 1 35 THR H 5.000 . 5.000 3.604 3.036 4.366 . 0 0 "[ . 1 . 2]" 1
263 1 34 CYS HB3 1 35 THR H 5.000 . 5.000 2.757 1.797 3.580 . 0 0 "[ . 1 . 2]" 1
264 1 34 CYS HB3 1 38 HIS H 5.000 . 5.000 4.182 2.262 5.017 0.017 2 0 "[ . 1 . 2]" 1
265 1 34 CYS HB3 1 38 HIS HB2 3.300 . 3.300 2.856 2.160 3.351 0.051 11 0 "[ . 1 . 2]" 1
266 1 35 THR H 1 35 THR HB 3.300 . 3.300 3.076 2.629 3.566 0.266 18 0 "[ . 1 . 2]" 1
267 1 35 THR H 1 35 THR HG1 5.000 . 5.000 3.493 1.627 4.517 . 0 0 "[ . 1 . 2]" 1
268 1 35 THR H 1 35 THR MG 3.300 . 3.300 2.165 1.829 2.807 . 0 0 "[ . 1 . 2]" 1
269 1 35 THR H 1 64 CYS HB3 5.000 . 5.000 4.708 3.578 5.650 0.650 14 2 "[ . 1 +. -]" 1
270 1 35 THR HA 1 35 THR HB 2.700 . 2.700 2.481 2.368 2.683 . 0 0 "[ . 1 . 2]" 1
271 1 35 THR HA 1 36 THR H 3.300 . 3.300 2.711 2.216 3.530 0.230 15 0 "[ . 1 . 2]" 1
272 1 35 THR MG 1 36 THR H 5.000 . 5.000 3.425 2.204 3.975 . 0 0 "[ . 1 . 2]" 1
273 1 36 THR H 1 36 THR HB 2.700 . 2.700 2.652 2.543 2.776 0.076 6 0 "[ . 1 . 2]" 1
274 1 37 GLY HA2 1 38 HIS H 5.000 . 5.000 3.042 2.209 3.567 . 0 0 "[ . 1 . 2]" 1
275 1 37 GLY HA3 1 38 HIS H 5.000 . 5.000 3.344 2.553 3.563 . 0 0 "[ . 1 . 2]" 1
276 1 38 HIS H 1 38 HIS HB2 3.300 . 3.300 2.661 2.442 2.793 . 0 0 "[ . 1 . 2]" 1
277 1 38 HIS H 1 67 ILE MD 5.000 . 5.000 4.619 3.261 5.030 0.030 2 0 "[ . 1 . 2]" 1
278 1 38 HIS HA 1 38 HIS HD2 5.000 . 5.000 4.175 3.610 4.846 . 0 0 "[ . 1 . 2]" 1
279 1 38 HIS HA 1 39 ARG H 2.700 . 2.700 2.249 2.138 2.695 . 0 0 "[ . 1 . 2]" 1
280 1 38 HIS HA 1 65 GLN H 5.000 . 5.000 4.575 3.509 5.043 0.043 14 0 "[ . 1 . 2]" 1
281 1 38 HIS HA 1 66 ARG HA 5.000 . 5.000 2.909 2.075 3.903 . 0 0 "[ . 1 . 2]" 1
282 1 38 HIS HA 1 67 ILE H 3.300 . 3.300 3.089 2.473 3.330 0.030 11 0 "[ . 1 . 2]" 1
283 1 38 HIS HA 1 67 ILE HG12 5.000 . 5.000 3.659 1.807 5.049 0.049 19 0 "[ . 1 . 2]" 1
284 1 38 HIS HB2 1 65 GLN H 5.000 . 5.000 4.592 3.217 5.018 0.018 20 0 "[ . 1 . 2]" 1
285 1 38 HIS HB3 1 39 ARG H 5.000 . 5.000 3.053 1.998 3.774 . 0 0 "[ . 1 . 2]" 1
286 1 38 HIS HB3 1 65 GLN H 5.000 . 5.000 3.296 2.689 3.710 . 0 0 "[ . 1 . 2]" 1
287 1 38 HIS HD2 1 66 ARG H 5.000 . 5.000 3.807 2.732 4.914 . 0 0 "[ . 1 . 2]" 1
288 1 38 HIS HD2 1 66 ARG HA 5.000 . 5.000 3.478 1.842 4.518 . 0 0 "[ . 1 . 2]" 1
289 1 38 HIS HD2 1 66 ARG QB 5.000 . 5.000 3.469 2.126 5.009 0.009 3 0 "[ . 1 . 2]" 1
290 1 39 ARG H 1 39 ARG QD 5.000 . 5.000 4.218 2.640 4.739 . 0 0 "[ . 1 . 2]" 1
291 1 39 ARG H 1 39 ARG QG 5.000 . 5.000 3.531 1.841 4.164 . 0 0 "[ . 1 . 2]" 1
292 1 39 ARG H 1 64 CYS HA 5.000 . 5.000 4.677 3.911 5.016 0.016 14 0 "[ . 1 . 2]" 1
293 1 39 ARG H 1 65 GLN H 5.000 . 5.000 3.423 2.795 4.107 . 0 0 "[ . 1 . 2]" 1
294 1 39 ARG H 1 65 GLN HB3 5.000 . 5.000 3.635 2.498 5.031 0.031 1 0 "[ . 1 . 2]" 1
295 1 39 ARG H 1 65 GLN QG 5.000 . 5.000 4.214 2.258 5.010 0.010 20 0 "[ . 1 . 2]" 1
296 1 39 ARG H 1 66 ARG H 5.000 . 5.000 4.273 2.711 5.062 0.062 2 0 "[ . 1 . 2]" 1
297 1 39 ARG H 1 66 ARG HA 5.000 . 5.000 4.038 3.481 4.546 . 0 0 "[ . 1 . 2]" 1
298 1 39 ARG H 1 67 ILE H 5.000 . 5.000 3.994 3.093 4.862 . 0 0 "[ . 1 . 2]" 1
299 1 39 ARG H 1 67 ILE MD 5.000 . 5.000 3.435 2.161 5.016 0.016 12 0 "[ . 1 . 2]" 1
300 1 39 ARG H 1 67 ILE HG12 5.000 . 5.000 3.528 2.866 4.859 . 0 0 "[ . 1 . 2]" 1
301 1 39 ARG H 1 67 ILE MG 5.000 . 5.000 4.445 2.435 5.055 0.055 2 0 "[ . 1 . 2]" 1
302 1 39 ARG HB2 1 40 LEU H 5.000 . 5.000 4.074 2.850 4.434 . 0 0 "[ . 1 . 2]" 1
303 1 39 ARG HB3 1 40 LEU H 5.000 . 5.000 3.777 2.365 4.348 . 0 0 "[ . 1 . 2]" 1
304 1 39 ARG QD 1 40 LEU H 5.000 . 5.000 3.823 2.086 5.017 0.017 16 0 "[ . 1 . 2]" 1
305 1 40 LEU H 1 40 LEU HB2 3.300 . 3.300 2.479 2.223 3.546 0.246 16 0 "[ . 1 . 2]" 1
306 1 40 LEU H 1 40 LEU HB3 2.700 . 2.700 2.886 2.570 3.570 0.870 17 5 "[ . - 1 * +**2]" 1
307 1 40 LEU H 1 40 LEU QD 5.000 . 5.000 3.380 1.559 3.770 . 0 0 "[ . 1 . 2]" 1
308 1 40 LEU H 1 40 LEU HG 5.000 . 5.000 4.002 1.840 4.704 . 0 0 "[ . 1 . 2]" 1
309 1 40 LEU HA 1 41 ILE H 2.700 . 2.700 2.178 2.141 2.319 . 0 0 "[ . 1 . 2]" 1
310 1 40 LEU HB2 1 41 ILE H 5.000 . 5.000 4.235 2.640 4.534 . 0 0 "[ . 1 . 2]" 1
311 1 40 LEU HB2 1 44 SER H 5.000 . 5.000 4.845 3.631 5.885 0.885 6 3 "[ .+ - 1* . 2]" 1
312 1 40 LEU HB3 1 40 LEU HG 2.700 . 2.700 2.640 2.413 3.015 0.315 15 0 "[ . 1 . 2]" 1
313 1 40 LEU HB3 1 41 ILE H 5.000 . 5.000 3.854 2.870 4.262 . 0 0 "[ . 1 . 2]" 1
314 1 40 LEU HB3 1 43 HIS H 5.000 . 5.000 4.497 2.961 5.033 0.033 4 0 "[ . 1 . 2]" 1
315 1 40 LEU QD 1 41 ILE H 5.000 . 5.000 2.856 2.092 4.111 . 0 0 "[ . 1 . 2]" 1
316 1 40 LEU QD 1 42 GLY H 5.000 . 5.000 3.386 2.337 4.745 . 0 0 "[ . 1 . 2]" 1
317 1 40 LEU QD 1 43 HIS H 5.000 . 5.000 2.772 1.596 4.210 . 0 0 "[ . 1 . 2]" 1
318 1 40 LEU QD 1 44 SER HA 5.000 . 5.000 2.369 1.573 3.208 . 0 0 "[ . 1 . 2]" 1
319 1 40 LEU QD 1 45 SER H . . 5.000 4.032 3.186 4.744 . 0 0 "[ . 1 . 2]" 1
320 1 40 LEU QD 1 63 ILE H 5.000 . 5.000 3.136 1.879 4.483 . 0 0 "[ . 1 . 2]" 1
321 1 41 ILE H 1 41 ILE HB 3.300 . 3.300 2.588 2.501 2.734 . 0 0 "[ . 1 . 2]" 1
322 1 41 ILE H 1 41 ILE MD 5.000 . 5.000 2.800 1.600 3.986 . 0 0 "[ . 1 . 2]" 1
323 1 41 ILE H 1 41 ILE QG 3.300 . 3.300 2.586 2.044 3.184 . 0 0 "[ . 1 . 2]" 1
324 1 41 ILE H 1 42 GLY HA3 5.000 . 5.000 4.860 4.533 5.018 0.018 10 0 "[ . 1 . 2]" 1
325 1 41 ILE H 1 63 ILE H 5.000 . 5.000 2.870 2.220 4.267 . 0 0 "[ . 1 . 2]" 1
326 1 41 ILE H 1 63 ILE HB 5.000 . 5.000 3.629 2.425 5.040 0.040 19 0 "[ . 1 . 2]" 1
327 1 41 ILE H 1 63 ILE QG 5.000 . 5.000 4.476 3.669 4.801 . 0 0 "[ . 1 . 2]" 1
328 1 41 ILE H 1 64 CYS HA 5.000 . 5.000 3.910 2.782 4.613 . 0 0 "[ . 1 . 2]" 1
329 1 41 ILE HA 1 42 GLY H 2.700 . 2.700 2.388 2.138 2.835 0.135 15 0 "[ . 1 . 2]" 1
330 1 41 ILE HB 1 42 GLY H 5.000 . 5.000 4.398 4.127 4.490 . 0 0 "[ . 1 . 2]" 1
331 1 41 ILE HB 1 63 ILE H 5.000 . 5.000 3.016 1.569 5.016 0.016 16 0 "[ . 1 . 2]" 1
332 1 41 ILE MD 1 42 GLY H 5.000 . 5.000 4.482 3.956 5.115 0.115 15 0 "[ . 1 . 2]" 1
333 1 41 ILE QG 1 42 GLY H 5.000 . 5.000 4.598 4.071 4.804 . 0 0 "[ . 1 . 2]" 1
334 1 41 ILE MG 1 42 GLY H 5.000 . 5.000 3.631 2.619 4.190 . 0 0 "[ . 1 . 2]" 1
335 1 42 GLY H 1 43 HIS H 5.000 . 5.000 3.719 2.656 4.265 . 0 0 "[ . 1 . 2]" 1
336 1 42 GLY HA2 1 43 HIS H 3.300 . 3.300 3.346 3.214 3.522 0.222 16 0 "[ . 1 . 2]" 1
337 1 42 GLY HA3 1 43 HIS H 2.700 . 2.700 2.190 2.138 2.760 0.060 16 0 "[ . 1 . 2]" 1
338 1 42 GLY HA3 1 63 ILE H 5.000 . 5.000 4.776 4.237 5.034 0.034 20 0 "[ . 1 . 2]" 1
339 1 43 HIS H 1 43 HIS HB2 3.300 . 3.300 2.909 2.170 3.341 0.041 7 0 "[ . 1 . 2]" 1
340 1 43 HIS H 1 43 HIS HB3 3.300 . 3.300 3.143 2.715 3.590 0.290 18 0 "[ . 1 . 2]" 1
341 1 43 HIS H 1 43 HIS HD2 5.000 . 5.000 4.586 2.825 5.115 0.115 17 0 "[ . 1 . 2]" 1
342 1 43 HIS H 1 45 SER H 6.000 . 6.000 4.033 3.005 5.529 . 0 0 "[ . 1 . 2]" 1
343 1 43 HIS H 1 59 THR HB 5.000 . 5.000 4.374 3.563 5.012 0.012 4 0 "[ . 1 . 2]" 1
344 1 43 HIS H 1 59 THR MG 5.000 . 5.000 4.235 2.792 5.017 0.017 14 0 "[ . 1 . 2]" 1
345 1 43 HIS HB2 1 45 SER H 5.000 . 5.000 4.078 2.840 4.894 . 0 0 "[ . 1 . 2]" 1
346 1 43 HIS HB3 1 44 SER H 5.000 . 5.000 3.365 1.815 4.264 . 0 0 "[ . 1 . 2]" 1
347 1 43 HIS HB3 1 45 SER H 3.300 . 3.300 2.838 2.326 3.307 0.007 10 0 "[ . 1 . 2]" 1
348 1 43 HIS HB3 1 59 THR MG 5.000 . 5.000 3.087 1.942 5.173 0.173 1 0 "[ . 1 . 2]" 1
349 1 44 SER H 1 45 SER H 5.000 . 5.000 2.705 1.904 3.301 . 0 0 "[ . 1 . 2]" 1
350 1 44 SER H 1 45 SER QB 5.000 . 5.000 4.791 4.236 5.177 0.177 16 0 "[ . 1 . 2]" 1
351 1 44 SER HA 1 45 SER H 5.000 . 5.000 3.024 2.588 3.552 . 0 0 "[ . 1 . 2]" 1
352 1 45 SER H 1 45 SER QB 3.300 . 3.300 2.994 2.732 3.337 0.037 14 0 "[ . 1 . 2]" 1
353 1 45 SER H 1 46 ALA H 5.000 . 5.000 4.315 3.971 4.401 . 0 0 "[ . 1 . 2]" 1
354 1 45 SER H 1 59 THR MG 5.000 . 5.000 3.630 2.398 4.597 . 0 0 "[ . 1 . 2]" 1
355 1 45 SER HA 1 46 ALA H 2.700 . 2.700 2.417 2.149 2.655 . 0 0 "[ . 1 . 2]" 1
356 1 45 SER QB 1 46 ALA H 3.300 . 3.300 2.925 1.977 3.349 0.049 11 0 "[ . 1 . 2]" 1
357 1 45 SER HB2 1 46 ALA H 5.000 . 5.000 3.388 1.988 4.301 . 0 0 "[ . 1 . 2]" 1
358 1 45 SER HB3 1 46 ALA H 5.000 . 5.000 3.515 2.000 4.220 . 0 0 "[ . 1 . 2]" 1
359 1 46 ALA H 1 46 ALA MB 3.300 . 3.300 2.668 2.394 2.856 . 0 0 "[ . 1 . 2]" 1
360 1 46 ALA H 1 47 GLU H 5.000 . 5.000 4.391 4.263 4.522 . 0 0 "[ . 1 . 2]" 1
361 1 46 ALA H 1 57 TRP HH2 6.000 . 6.000 5.090 4.422 5.761 . 0 0 "[ . 1 . 2]" 1
362 1 46 ALA MB 1 47 GLU H 3.300 . 3.300 2.463 2.054 2.954 . 0 0 "[ . 1 . 2]" 1
363 1 46 ALA MB 1 48 CYS H 5.000 . 5.000 4.769 4.242 5.017 0.017 8 0 "[ . 1 . 2]" 1
364 1 46 ALA MB 1 57 TRP HB3 5.000 . 5.000 1.784 1.513 2.002 . 0 0 "[ . 1 . 2]" 1
365 1 46 ALA MB 1 57 TRP HE3 5.000 . 5.000 2.258 2.069 2.518 . 0 0 "[ . 1 . 2]" 1
366 1 46 ALA MB 1 58 SER H 5.000 . 5.000 3.134 2.085 3.848 . 0 0 "[ . 1 . 2]" 1
367 1 46 ALA MB 1 59 THR H 3.300 . 3.300 3.173 2.597 3.353 0.053 10 0 "[ . 1 . 2]" 1
368 1 47 GLU H 1 47 GLU QB 3.300 . 3.300 2.640 2.502 2.768 . 0 0 "[ . 1 . 2]" 1
369 1 47 GLU H 1 47 GLU QG 5.000 . 5.000 4.060 3.033 4.191 . 0 0 "[ . 1 . 2]" 1
370 1 47 GLU H 1 49 ILE MG 5.000 . 5.000 4.432 3.842 4.883 . 0 0 "[ . 1 . 2]" 1
371 1 47 GLU H 1 57 TRP HA 5.000 . 5.000 3.542 3.091 3.986 . 0 0 "[ . 1 . 2]" 1
372 1 47 GLU H 1 57 TRP HE3 5.000 . 5.000 2.749 2.239 3.188 . 0 0 "[ . 1 . 2]" 1
373 1 47 GLU H 1 58 SER H 5.000 . 5.000 2.341 2.073 2.711 . 0 0 "[ . 1 . 2]" 1
374 1 47 GLU H 1 58 SER HA 5.000 . 5.000 4.897 4.572 5.017 0.017 4 0 "[ . 1 . 2]" 1
375 1 47 GLU H 1 58 SER HB2 5.000 . 5.000 3.821 2.547 4.909 . 0 0 "[ . 1 . 2]" 1
376 1 47 GLU H 1 58 SER HB3 5.000 . 5.000 3.829 2.737 4.826 . 0 0 "[ . 1 . 2]" 1
377 1 47 GLU H 1 59 THR H 5.000 . 5.000 3.910 3.108 4.914 . 0 0 "[ . 1 . 2]" 1
378 1 47 GLU H 1 59 THR MG 5.000 . 5.000 3.857 2.995 4.963 . 0 0 "[ . 1 . 2]" 1
379 1 47 GLU HA 1 48 CYS H 2.700 . 2.700 2.157 2.138 2.194 . 0 0 "[ . 1 . 2]" 1
380 1 47 GLU HA 1 57 TRP HE3 5.000 . 5.000 3.001 2.707 3.420 . 0 0 "[ . 1 . 2]" 1
381 1 47 GLU HA 1 57 TRP HZ3 5.000 . 5.000 2.841 2.258 3.532 . 0 0 "[ . 1 . 2]" 1
382 1 47 GLU QB 1 48 CYS H 5.000 . 5.000 3.742 3.061 3.941 . 0 0 "[ . 1 . 2]" 1
383 1 47 GLU QB 1 58 SER H 5.000 . 5.000 3.808 3.192 4.835 . 0 0 "[ . 1 . 2]" 1
384 1 47 GLU QG 1 48 CYS H 5.000 . 5.000 2.939 2.540 4.046 . 0 0 "[ . 1 . 2]" 1
385 1 48 CYS H 1 48 CYS HB2 3.300 . 3.300 2.467 2.153 2.642 . 0 0 "[ . 1 . 2]" 1
386 1 48 CYS H 1 48 CYS HB3 3.300 . 3.300 2.735 2.447 3.532 0.232 8 0 "[ . 1 . 2]" 1
387 1 48 CYS H 1 49 ILE MG 5.000 . 5.000 4.230 3.970 4.926 . 0 0 "[ . 1 . 2]" 1
388 1 48 CYS H 1 57 TRP HE3 5.000 . 5.000 3.183 2.722 3.714 . 0 0 "[ . 1 . 2]" 1
389 1 48 CYS H 1 57 TRP HZ3 5.000 . 5.000 2.622 2.125 3.057 . 0 0 "[ . 1 . 2]" 1
390 1 48 CYS HA 1 49 ILE H 2.700 . 2.700 2.187 2.142 2.271 . 0 0 "[ . 1 . 2]" 1
391 1 48 CYS HA 1 56 HIS H 5.000 . 5.000 4.603 3.836 5.013 0.013 16 0 "[ . 1 . 2]" 1
392 1 48 CYS HA 1 57 TRP HA 5.000 . 5.000 2.759 2.006 3.146 . 0 0 "[ . 1 . 2]" 1
393 1 48 CYS HA 1 57 TRP HE3 5.000 . 5.000 3.484 3.204 4.024 . 0 0 "[ . 1 . 2]" 1
394 1 48 CYS HA 1 58 SER H 5.000 . 5.000 4.342 3.758 4.831 . 0 0 "[ . 1 . 2]" 1
395 1 48 CYS HB2 1 49 ILE H 5.000 . 5.000 4.499 4.398 4.591 . 0 0 "[ . 1 . 2]" 1
396 1 49 ILE H 1 49 ILE MD 5.000 . 5.000 3.746 2.385 3.971 . 0 0 "[ . 1 . 2]" 1
397 1 49 ILE H 1 49 ILE HG12 5.000 . 5.000 2.225 1.956 3.304 . 0 0 "[ . 1 . 2]" 1
398 1 49 ILE H 1 49 ILE HG13 3.300 . 3.300 2.779 1.656 2.919 . 0 0 "[ . 1 . 2]" 1
399 1 49 ILE H 1 50 LEU H 5.000 . 5.000 4.438 4.327 4.537 . 0 0 "[ . 1 . 2]" 1
400 1 49 ILE H 1 55 ALA HA 5.000 . 5.000 4.821 4.457 5.015 0.015 19 0 "[ . 1 . 2]" 1
401 1 49 ILE H 1 56 HIS H 5.000 . 5.000 3.631 3.162 3.905 . 0 0 "[ . 1 . 2]" 1
402 1 49 ILE H 1 57 TRP HA 5.000 . 5.000 3.169 2.745 3.560 . 0 0 "[ . 1 . 2]" 1
403 1 49 ILE H 1 57 TRP HE3 5.000 . 5.000 4.994 4.814 5.053 0.053 8 0 "[ . 1 . 2]" 1
404 1 49 ILE H 1 57 TRP HE3 5.000 . 5.000 4.935 4.754 5.001 0.001 20 0 "[ . 1 . 2]" 1
405 1 49 ILE H 1 58 SER H 5.000 . 5.000 4.117 3.732 4.773 . 0 0 "[ . 1 . 2]" 1
406 1 49 ILE HA 1 50 LEU H 2.700 . 2.700 2.318 2.146 2.733 0.033 20 0 "[ . 1 . 2]" 1
407 1 49 ILE HB 1 49 ILE MD 3.300 . 3.300 2.402 2.375 2.417 . 0 0 "[ . 1 . 2]" 1
408 1 49 ILE HB 1 50 LEU H 3.300 . 3.300 2.660 1.701 3.299 . 0 0 "[ . 1 . 2]" 1
409 1 49 ILE MD 1 58 SER H 5.000 . 5.000 3.852 3.325 4.550 . 0 0 "[ . 1 . 2]" 1
410 1 49 ILE MD 1 58 SER HA 5.000 . 5.000 2.729 1.964 3.593 . 0 0 "[ . 1 . 2]" 1
411 1 49 ILE MD 1 58 SER HB2 5.000 . 5.000 3.197 1.930 5.013 0.013 20 0 "[ . 1 . 2]" 1
412 1 49 ILE MD 1 58 SER HB3 5.000 . 5.000 3.059 1.904 4.094 . 0 0 "[ . 1 . 2]" 1
413 1 49 ILE HG12 1 50 LEU H 5.000 . 5.000 4.865 4.154 5.190 0.190 14 0 "[ . 1 . 2]" 1
414 1 49 ILE HG12 1 56 HIS H 5.000 . 5.000 4.660 4.020 5.450 0.450 20 0 "[ . 1 . 2]" 1
415 1 49 ILE HG12 1 58 SER H 5.000 . 5.000 3.401 3.075 4.674 . 0 0 "[ . 1 . 2]" 1
416 1 49 ILE HG13 1 58 SER H 5.000 . 5.000 4.769 3.737 5.021 0.021 16 0 "[ . 1 . 2]" 1
417 1 49 ILE HG13 1 58 SER HA 5.000 . 5.000 4.333 3.758 4.994 . 0 0 "[ . 1 . 2]" 1
418 1 49 ILE MG 1 58 SER H 5.000 . 5.000 4.166 3.331 4.606 . 0 0 "[ . 1 . 2]" 1
419 1 49 ILE MG 1 58 SER HA 5.000 . 5.000 4.790 3.489 5.024 0.024 1 0 "[ . 1 . 2]" 1
420 1 49 ILE MG 1 58 SER HB2 5.000 . 5.000 4.129 2.444 4.888 . 0 0 "[ . 1 . 2]" 1
421 1 49 ILE MG 1 58 SER HB3 5.000 . 5.000 4.034 3.098 4.987 . 0 0 "[ . 1 . 2]" 1
422 1 50 LEU H 1 50 LEU QB 3.300 . 3.300 2.539 2.258 3.376 0.076 20 0 "[ . 1 . 2]" 1
423 1 50 LEU H 1 50 LEU QD 5.000 . 5.000 2.654 1.645 3.645 . 0 0 "[ . 1 . 2]" 1
424 1 50 LEU H 1 50 LEU HG 3.300 . 3.300 3.123 2.527 3.341 0.041 10 0 "[ . 1 . 2]" 1
425 1 50 LEU QB 1 51 SER H 5.000 . 5.000 2.941 1.769 3.646 . 0 0 "[ . 1 . 2]" 1
426 1 50 LEU QD 1 51 SER H 5.000 . 5.000 3.633 2.952 4.442 . 0 0 "[ . 1 . 2]" 1
427 1 50 LEU QD 1 54 THR H 5.000 . 5.000 4.149 3.004 5.007 0.007 10 0 "[ . 1 . 2]" 1
428 1 50 LEU QD 1 55 ALA H 5.000 . 5.000 3.330 2.658 4.909 . 0 0 "[ . 1 . 2]" 1
429 1 50 LEU QD 1 56 HIS H 5.000 . 5.000 4.149 3.447 4.932 . 0 0 "[ . 1 . 2]" 1
430 1 50 LEU HG 1 51 SER H 5.000 . 5.000 4.675 3.995 5.019 0.019 6 0 "[ . 1 . 2]" 1
431 1 50 LEU HG 1 55 ALA H 5.000 . 5.000 4.759 3.661 5.118 0.118 15 0 "[ . 1 . 2]" 1
432 1 51 SER H 1 54 THR H 5.000 . 5.000 4.099 3.231 5.033 0.033 5 0 "[ . 1 . 2]" 1
433 1 51 SER H 1 55 ALA HA 5.000 . 5.000 3.596 2.301 4.983 . 0 0 "[ . 1 . 2]" 1
434 1 51 SER H 1 56 HIS HD2 5.000 . 5.000 4.029 3.006 5.139 0.139 15 0 "[ . 1 . 2]" 1
435 1 51 SER HG 1 55 ALA HA 6.000 . 6.000 5.234 3.848 5.979 . 0 0 "[ . 1 . 2]" 1
436 1 52 GLY HA2 1 54 THR H 5.000 . 5.000 4.567 4.167 4.963 . 0 0 "[ . 1 . 2]" 1
437 1 52 GLY HA3 1 54 THR H 5.000 . 5.000 3.697 3.294 4.968 . 0 0 "[ . 1 . 2]" 1
438 1 53 ASN HA 1 54 THR H 3.300 . 3.300 3.213 2.524 3.422 0.122 17 0 "[ . 1 . 2]" 1
439 1 53 ASN HB2 1 54 THR H 5.000 . 5.000 4.069 3.328 4.425 . 0 0 "[ . 1 . 2]" 1
440 1 53 ASN HB3 1 54 THR H 5.000 . 5.000 4.011 3.070 4.502 . 0 0 "[ . 1 . 2]" 1
441 1 54 THR H 1 54 THR HB 3.300 . 3.300 3.064 2.717 3.529 0.229 17 0 "[ . 1 . 2]" 1
442 1 54 THR HA 1 55 ALA H 2.700 . 2.700 2.230 2.142 2.717 0.017 20 0 "[ . 1 . 2]" 1
443 1 54 THR HB 1 55 ALA H 5.000 . 5.000 3.934 2.592 4.397 . 0 0 "[ . 1 . 2]" 1
444 1 54 THR MG 1 55 ALA H 5.000 . 5.000 2.882 1.406 4.239 . 0 0 "[ . 1 . 2]" 1
445 1 54 THR MG 1 56 HIS HD2 5.000 . 5.000 3.273 1.881 4.426 . 0 0 "[ . 1 . 2]" 1
446 1 55 ALA H 1 55 ALA MB 3.300 . 3.300 2.371 2.228 2.959 . 0 0 "[ . 1 . 2]" 1
447 1 55 ALA HA 1 56 HIS H 2.700 . 2.700 2.151 2.139 2.186 . 0 0 "[ . 1 . 2]" 1
448 1 55 ALA MB 1 56 HIS H 3.300 . 3.300 3.192 2.915 3.419 0.119 17 0 "[ . 1 . 2]" 1
449 1 56 HIS H 1 56 HIS HD2 5.000 . 5.000 2.953 2.403 3.402 . 0 0 "[ . 1 . 2]" 1
450 1 56 HIS H 1 57 TRP H 5.000 . 5.000 4.409 4.349 4.479 . 0 0 "[ . 1 . 2]" 1
451 1 56 HIS HA 1 57 TRP H 2.700 . 2.700 2.435 2.218 2.639 . 0 0 "[ . 1 . 2]" 1
452 1 56 HIS HA 1 57 TRP HE1 5.000 . 5.000 4.996 4.813 5.038 0.038 8 0 "[ . 1 . 2]" 1
453 1 56 HIS HB3 1 57 TRP H 3.300 . 3.300 3.304 2.206 4.034 0.734 9 4 "[ * . +- * . 2]" 1
454 1 57 TRP H 1 57 TRP HB2 3.300 . 3.300 2.532 2.481 2.592 . 0 0 "[ . 1 . 2]" 1
455 1 57 TRP H 1 57 TRP HD1 5.000 . 5.000 2.600 2.244 2.940 . 0 0 "[ . 1 . 2]" 1
456 1 57 TRP H 1 57 TRP HE1 5.000 . 5.000 4.635 4.330 5.007 0.007 17 0 "[ . 1 . 2]" 1
457 1 57 TRP HA 1 57 TRP HE3 5.000 . 5.000 2.986 2.748 3.227 . 0 0 "[ . 1 . 2]" 1
458 1 57 TRP HA 1 58 SER H 2.700 . 2.700 2.252 2.175 2.335 . 0 0 "[ . 1 . 2]" 1
459 1 57 TRP HA 1 59 THR H 5.000 . 5.000 4.216 3.738 4.997 . 0 0 "[ . 1 . 2]" 1
460 1 57 TRP HB2 1 58 SER H 5.000 . 5.000 3.884 3.670 4.104 . 0 0 "[ . 1 . 2]" 1
461 1 57 TRP HB2 1 59 THR H 5.000 . 5.000 3.616 2.824 4.998 . 0 0 "[ . 1 . 2]" 1
462 1 57 TRP HB3 1 58 SER H 5.000 . 5.000 2.862 2.626 3.155 . 0 0 "[ . 1 . 2]" 1
463 1 57 TRP HB3 1 59 THR H 5.000 . 5.000 3.191 2.654 4.109 . 0 0 "[ . 1 . 2]" 1
464 1 57 TRP HE3 1 58 SER H 5.000 . 5.000 3.645 3.386 3.820 . 0 0 "[ . 1 . 2]" 1
465 1 58 SER H 1 58 SER HB3 3.300 . 3.300 2.941 2.484 3.619 0.319 16 0 "[ . 1 . 2]" 1
466 1 58 SER H 1 59 THR H 5.000 . 5.000 2.843 2.517 3.226 . 0 0 "[ . 1 . 2]" 1
467 1 58 SER HA 1 59 THR H 5.000 . 5.000 3.302 2.775 3.572 . 0 0 "[ . 1 . 2]" 1
468 1 59 THR H 1 59 THR MG 3.300 . 3.300 2.382 1.902 3.094 . 0 0 "[ . 1 . 2]" 1
469 1 59 THR HB 1 60 LYS H 5.000 . 5.000 3.293 2.060 4.083 . 0 0 "[ . 1 . 2]" 1
470 1 59 THR MG 1 60 LYS H 5.000 . 5.000 3.844 3.551 4.156 . 0 0 "[ . 1 . 2]" 1
471 1 60 LYS H 1 60 LYS QD 3.300 . 3.300 2.267 1.396 3.371 0.071 12 0 "[ . 1 . 2]" 1
472 1 60 LYS H 1 60 LYS QG 5.000 . 5.000 2.751 1.750 3.518 . 0 0 "[ . 1 . 2]" 1
473 1 60 LYS HA 1 61 PRO HD3 3.300 . 3.300 2.377 1.951 2.700 . 0 0 "[ . 1 . 2]" 1
474 1 60 LYS QG 1 61 PRO HD2 5.000 . 5.000 3.529 3.163 4.046 . 0 0 "[ . 1 . 2]" 1
475 1 62 PRO HA 1 63 ILE H 3.300 . 3.300 2.339 2.169 3.546 0.246 20 0 "[ . 1 . 2]" 1
476 1 62 PRO HB2 1 63 ILE H 5.000 . 5.000 3.071 2.285 3.726 . 0 0 "[ . 1 . 2]" 1
477 1 62 PRO HB3 1 63 ILE H 3.300 . 3.300 3.526 2.998 3.903 0.603 11 4 "[ .* -+* . 2]" 1
478 1 63 ILE H 1 63 ILE HB 3.300 . 3.300 2.893 2.724 3.374 0.074 19 0 "[ . 1 . 2]" 1
479 1 63 ILE H 1 63 ILE QG 5.000 . 5.000 2.740 2.046 4.323 . 0 0 "[ . 1 . 2]" 1
480 1 63 ILE HA 1 64 CYS H 2.700 . 2.700 2.430 2.341 2.826 0.126 20 0 "[ . 1 . 2]" 1
481 1 63 ILE HB 1 64 CYS H 3.300 . 3.300 3.377 3.328 3.680 0.380 19 0 "[ . 1 . 2]" 1
482 1 63 ILE QG 1 64 CYS H 5.000 . 5.000 3.933 1.359 4.400 . 0 0 "[ . 1 . 2]" 1
483 1 63 ILE MG 1 64 CYS H 5.000 . 5.000 1.804 1.661 3.594 . 0 0 "[ . 1 . 2]" 1
484 1 64 CYS H 1 64 CYS HB2 3.300 . 3.300 2.643 2.440 3.068 . 0 0 "[ . 1 . 2]" 1
485 1 64 CYS HA 1 65 GLN H 2.700 . 2.700 2.174 2.135 2.341 . 0 0 "[ . 1 . 2]" 1
486 1 65 GLN H 1 65 GLN HB3 3.300 . 3.300 2.578 2.337 2.787 . 0 0 "[ . 1 . 2]" 1
487 1 65 GLN H 1 65 GLN QG 5.000 . 5.000 3.722 1.953 4.124 . 0 0 "[ . 1 . 2]" 1
488 1 65 GLN QG 1 66 ARG H 5.000 . 5.000 3.336 2.455 4.341 . 0 0 "[ . 1 . 2]" 1
489 1 66 ARG H 1 66 ARG QB 3.300 . 3.300 2.593 2.243 2.991 . 0 0 "[ . 1 . 2]" 1
490 1 66 ARG HA 1 67 ILE H 2.700 . 2.700 2.180 2.131 2.315 . 0 0 "[ . 1 . 2]" 1
491 1 66 ARG QD 1 67 ILE H 5.000 . 5.000 4.646 3.294 5.063 0.063 14 0 "[ . 1 . 2]" 1
492 1 66 ARG HG3 1 67 ILE H 5.000 . 5.000 3.803 2.686 5.745 0.745 13 2 "[ . - 1 + . 2]" 1
493 1 67 ILE H 1 67 ILE HB 3.300 . 3.300 2.932 2.540 3.588 0.288 20 0 "[ . 1 . 2]" 1
494 1 67 ILE H 1 67 ILE MD 5.000 . 5.000 3.446 2.155 3.912 . 0 0 "[ . 1 . 2]" 1
495 1 67 ILE H 1 67 ILE HG12 3.300 . 3.300 2.911 1.753 3.828 0.528 1 1 "[+ . 1 . 2]" 1
496 1 67 ILE H 1 67 ILE HG13 5.000 . 5.000 2.553 1.567 3.919 . 0 0 "[ . 1 . 2]" 1
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