NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
390331 |
1ohm   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1ohm
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 559
_Distance_constraint_stats_list.Viol_count 378
_Distance_constraint_stats_list.Viol_total 2878.215
_Distance_constraint_stats_list.Viol_max 4.027
_Distance_constraint_stats_list.Viol_rms 0.2712
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0515
_Distance_constraint_stats_list.Viol_average_violations_only 0.7614
_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 LYS 16.703 2.929 9 10 [*****-**+*]
1 2 TYR 34.502 3.458 1 10 [+**-******]
1 3 TYR 26.401 2.510 8 9 [****.-*+**]
1 4 GLY 0.000 0.000 . 0 "[ . 1]"
1 5 ASN 0.000 0.000 . 0 "[ . 1]"
1 6 GLY 14.601 2.003 3 10 [**+-******]
1 7 VAL 3.164 0.852 3 2 "[ + . -1]"
1 8 HIS 5.079 2.179 1 4 "[+** .- 1]"
1 9 CYS 46.847 3.458 1 10 [+**-******]
1 10 GLY 0.393 0.393 3 0 "[ . 1]"
1 11 LYS 0.000 0.000 . 0 "[ . 1]"
1 12 HIS 0.393 0.393 3 0 "[ . 1]"
1 13 SER 0.479 0.479 10 0 "[ . 1]"
1 14 CYS 22.284 2.893 5 9 "[*-**+*** *]"
1 15 THR 16.220 2.893 5 6 "[ * +*** -]"
1 16 VAL 35.308 4.027 9 10 [***-****+*]
1 17 ASP 15.268 2.003 3 10 [**+-******]
1 18 TRP 20.554 1.539 9 8 "[*** .**-+*]"
1 19 GLY 34.267 2.751 10 10 [*******-*+]
1 20 THR 12.399 2.800 10 8 "[* *-** **+]"
1 21 ALA 18.205 4.027 9 10 [*****-**+*]
1 22 ILE 31.252 2.751 10 10 [*******-*+]
1 23 GLY 11.523 1.011 8 10 [***-***+**]
1 24 CYS 0.274 0.238 6 0 "[ . 1]"
1 25 ILE 4.001 0.506 1 1 "[+ . 1]"
1 26 GLY 5.765 0.506 1 1 "[+ . 1]"
1 27 ASN 0.701 0.238 6 0 "[ . 1]"
1 28 ASN 0.000 0.000 . 0 "[ . 1]"
1 29 ALA 4.156 0.621 8 3 "[ * . -+ 1]"
1 30 ALA 13.779 1.236 2 10 [*+*****-**]
1 31 ALA 0.000 0.000 . 0 "[ . 1]"
1 32 ASN 3.543 0.833 10 5 "[ *-. ** +]"
1 33 TRP 38.708 2.391 8 10 [*******+**]
1 34 ALA 22.518 2.391 8 10 [****-**+**]
1 35 THR 16.882 1.486 7 9 "[ *****+*-*]"
1 36 GLY 22.436 3.291 6 10 [*-***+****]
1 37 GLY 1.396 0.833 10 2 "[ -. +]"
1 38 ASN 0.000 0.000 . 0 "[ . 1]"
1 39 ALA 22.436 3.291 6 10 [*-***+****]
1 40 GLY 0.000 0.000 . 0 "[ . 1]"
1 41 TRP 15.036 1.587 3 5 "[ *+ * *-]"
1 42 ASN 7.802 1.587 3 5 "[ *+ * *-]"
1 43 LYS 1.172 0.362 9 0 "[ . 1]"
1 44 CYS 7.016 1.327 9 3 "[ -* . +1]"
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 LYS HA 1 1 LYS QB 2.600 . 6.200 2.374 2.117 2.549 . 0 0 "[ . 1]" 1
2 1 1 LYS QB 1 9 CYS H 6.100 6.100 12.100 4.448 3.171 4.966 2.929 9 10 [*****-**+*] 1
3 1 1 LYS HD2 1 2 TYR QD 4.200 2.300 9.300 3.982 2.515 5.176 . 0 0 "[ . 1]" 1
4 1 1 LYS HD2 1 2 TYR QE 4.700 2.700 9.700 3.560 2.538 4.550 0.162 1 0 "[ . 1]" 1
5 1 1 LYS HD3 1 2 TYR QD 3.600 . 9.600 4.186 2.636 5.552 . 0 0 "[ . 1]" 1
6 1 1 LYS HD3 1 2 TYR QE 4.000 . 10.000 3.918 2.827 5.127 . 0 0 "[ . 1]" 1
7 1 1 LYS HG2 1 2 TYR QD 3.300 . 9.300 4.381 2.377 6.050 . 0 0 "[ . 1]" 1
8 1 1 LYS HG2 1 2 TYR QE 4.400 2.400 10.400 4.776 3.461 6.030 . 0 0 "[ . 1]" 1
9 1 1 LYS HG3 1 2 TYR QD 3.500 . 8.600 4.188 2.843 5.286 . 0 0 "[ . 1]" 1
10 1 1 LYS HG3 1 2 TYR QE 4.100 2.100 9.900 4.526 3.277 5.526 . 0 0 "[ . 1]" 1
11 1 1 LYS QZ 1 2 TYR H 5.700 3.800 11.700 5.389 3.775 6.040 0.025 8 0 "[ . 1]" 1
12 1 2 TYR H 1 2 TYR HA 2.800 . 6.200 2.681 2.212 3.016 . 0 0 "[ . 1]" 1
13 1 2 TYR H 1 2 TYR QB . 3.600 7.500 3.045 2.534 3.519 1.066 1 5 "[+ *- **1]" 1
14 1 2 TYR H 1 2 TYR QE 4.600 2.600 10.600 4.693 4.146 5.081 . 0 0 "[ . 1]" 1
15 1 2 TYR H 1 3 TYR QD 5.600 5.600 11.600 5.276 3.702 6.055 1.898 4 3 "[ +. - *]" 1
16 1 2 TYR H 1 4 GLY H 5.500 3.500 11.500 5.106 4.175 5.911 . 0 0 "[ . 1]" 1
17 1 2 TYR H 1 9 CYS QB 6.300 6.300 12.300 4.828 2.842 5.818 3.458 1 8 "[+**-*** *1]" 1
18 1 2 TYR HA 1 2 TYR QB 2.300 . 5.900 2.286 2.130 2.394 . 0 0 "[ . 1]" 1
19 1 2 TYR HA 1 2 TYR QE 5.200 3.200 11.200 4.838 4.448 5.730 . 0 0 "[ . 1]" 1
20 1 2 TYR HA 1 3 TYR H 3.100 3.100 9.100 3.010 2.114 3.487 0.986 6 1 "[ .+ 1]" 1
21 1 2 TYR QB 1 3 TYR H 4.300 4.300 10.300 3.614 2.755 4.078 1.545 1 6 "[+ *.*-**1]" 1
22 1 3 TYR H 1 3 TYR HA 2.800 . 6.200 2.839 2.601 3.008 . 0 0 "[ . 1]" 1
23 1 3 TYR H 1 3 TYR HB2 2.700 . 8.100 3.016 2.362 3.577 . 0 0 "[ . 1]" 1
24 1 3 TYR H 1 3 TYR HB3 2.700 . 6.800 2.601 2.172 3.007 . 0 0 "[ . 1]" 1
25 1 3 TYR H 1 8 HIS HA 5.300 5.300 11.300 5.077 3.121 6.040 2.179 1 4 "[+** .- 1]" 1
26 1 3 TYR HA 1 3 TYR HB2 3.000 . 6.800 2.451 2.289 2.701 . 0 0 "[ . 1]" 1
27 1 3 TYR HA 1 3 TYR HB3 2.500 . 6.500 2.779 2.181 3.043 . 0 0 "[ . 1]" 1
28 1 3 TYR HA 1 3 TYR QD 2.800 . 5.900 2.932 2.310 3.578 . 0 0 "[ . 1]" 1
29 1 3 TYR HA 1 3 TYR QE 4.600 2.600 10.400 4.933 4.445 5.578 . 0 0 "[ . 1]" 1
30 1 3 TYR HA 1 4 GLY H 3.000 . 6.600 3.171 2.057 3.594 . 0 0 "[ . 1]" 1
31 1 3 TYR HB2 1 3 TYR QD 2.400 . 5.700 2.567 2.468 2.715 . 0 0 "[ . 1]" 1
32 1 3 TYR HB2 1 3 TYR QE 4.400 2.400 10.400 4.507 4.467 4.563 . 0 0 "[ . 1]" 1
33 1 3 TYR HB2 1 4 GLY H 2.800 . 8.800 3.933 3.457 4.306 . 0 0 "[ . 1]" 1
34 1 3 TYR HB3 1 3 TYR QD 2.500 . 5.600 2.320 2.262 2.401 . 0 0 "[ . 1]" 1
35 1 3 TYR HB3 1 3 TYR QE 4.400 2.500 10.400 4.434 4.391 4.460 . 0 0 "[ . 1]" 1
36 1 3 TYR HB3 1 4 GLY H 3.800 . 8.100 3.508 2.202 4.572 . 0 0 "[ . 1]" 1
37 1 3 TYR HB3 1 7 VAL MG1 4.700 2.700 10.500 3.361 2.560 4.175 0.140 9 0 "[ . 1]" 1
38 1 3 TYR HB3 1 7 VAL MG2 4.700 2.700 10.500 5.436 4.602 6.090 . 0 0 "[ . 1]" 1
39 1 3 TYR QD 1 4 GLY H 2.700 . 7.000 2.843 2.358 3.556 . 0 0 "[ . 1]" 1
40 1 3 TYR QD 1 4 GLY HA2 4.200 2.200 10.200 4.520 3.813 5.157 . 0 0 "[ . 1]" 1
41 1 3 TYR QD 1 4 GLY HA3 3.800 . 9.400 4.095 3.423 4.580 . 0 0 "[ . 1]" 1
42 1 3 TYR QD 1 6 GLY H 3.100 . 6.400 4.013 3.174 5.302 . 0 0 "[ . 1]" 1
43 1 3 TYR QD 1 7 VAL HB 4.100 2.100 9.500 4.105 2.581 5.120 . 0 0 "[ . 1]" 1
44 1 3 TYR QD 1 7 VAL MG1 3.600 . 7.700 2.595 2.268 3.286 . 0 0 "[ . 1]" 1
45 1 3 TYR QD 1 7 VAL MG2 3.600 . 7.700 4.631 3.953 5.281 . 0 0 "[ . 1]" 1
46 1 3 TYR QD 1 9 CYS H 5.600 5.600 11.600 5.154 3.090 6.033 2.510 8 3 "[ *. + -]" 1
47 1 3 TYR QE 1 4 GLY H 4.400 2.500 10.400 4.461 3.633 4.882 . 0 0 "[ . 1]" 1
48 1 3 TYR QE 1 4 GLY HA2 5.600 3.600 11.600 5.660 4.292 6.054 . 0 0 "[ . 1]" 1
49 1 3 TYR QE 1 4 GLY HA3 4.800 2.800 10.800 5.208 3.738 5.625 . 0 0 "[ . 1]" 1
50 1 3 TYR QE 1 5 ASN H 4.900 2.900 10.900 4.070 2.981 5.441 . 0 0 "[ . 1]" 1
51 1 3 TYR QE 1 6 GLY H 3.600 . 8.600 4.117 2.525 5.246 . 0 0 "[ . 1]" 1
52 1 3 TYR QE 1 7 VAL H 4.600 2.600 10.600 4.498 2.121 5.612 0.479 3 0 "[ . 1]" 1
53 1 3 TYR QE 1 7 VAL HB 4.500 2.500 10.500 4.869 2.608 5.987 . 0 0 "[ . 1]" 1
54 1 3 TYR QE 1 7 VAL MG1 3.600 . 8.300 3.615 2.217 4.397 . 0 0 "[ . 1]" 1
55 1 3 TYR QE 1 7 VAL MG2 3.600 . 8.300 5.260 3.809 6.355 . 0 0 "[ . 1]" 1
56 1 4 GLY H 1 4 GLY HA2 2.800 . 6.900 2.809 2.354 2.998 . 0 0 "[ . 1]" 1
57 1 4 GLY H 1 4 GLY HA3 2.700 . 7.200 2.529 2.252 2.985 . 0 0 "[ . 1]" 1
58 1 4 GLY HA2 1 6 GLY H 4.400 2.400 10.200 4.699 3.446 5.996 . 0 0 "[ . 1]" 1
59 1 4 GLY HA3 1 5 ASN H 2.500 . 5.800 2.890 2.184 3.306 . 0 0 "[ . 1]" 1
60 1 4 GLY HA3 1 6 GLY H 4.100 2.200 8.800 4.253 3.471 4.898 . 0 0 "[ . 1]" 1
61 1 5 ASN H 1 5 ASN HA 2.600 . 6.200 2.889 2.242 3.015 . 0 0 "[ . 1]" 1
62 1 5 ASN H 1 5 ASN HB2 3.300 . 7.600 3.025 2.398 3.510 . 0 0 "[ . 1]" 1
63 1 5 ASN H 1 5 ASN HB3 3.400 . 9.200 2.971 2.336 3.733 . 0 0 "[ . 1]" 1
64 1 5 ASN H 1 6 GLY H 2.700 . 6.600 2.852 1.901 3.606 . 0 0 "[ . 1]" 1
65 1 5 ASN HA 1 5 ASN HB2 2.700 . 6.700 2.583 2.406 3.035 . 0 0 "[ . 1]" 1
66 1 5 ASN HA 1 5 ASN HB3 2.700 . 6.500 2.903 2.502 3.058 . 0 0 "[ . 1]" 1
67 1 5 ASN HA 1 6 GLY H 3.200 . 6.600 2.993 2.245 3.427 . 0 0 "[ . 1]" 1
68 1 5 ASN HB2 1 6 GLY H 3.800 . 8.100 4.299 3.512 4.609 . 0 0 "[ . 1]" 1
69 1 5 ASN HB3 1 6 GLY H 3.800 . 8.600 3.839 2.019 4.610 . 0 0 "[ . 1]" 1
70 1 6 GLY H 1 17 ASP QB 4.900 4.900 10.900 3.858 2.897 4.178 2.003 3 10 [**+******-] 1
71 1 6 GLY QA 1 7 VAL H 2.800 . 6.600 2.647 2.172 3.009 . 0 0 "[ . 1]" 1
72 1 6 GLY QA 1 17 ASP H 4.900 4.900 10.900 4.580 3.609 5.424 1.291 3 4 "[ *+-. * 1]" 1
73 1 7 VAL H 1 7 VAL HA 2.400 . 5.700 2.645 2.101 2.950 . 0 0 "[ . 1]" 1
74 1 7 VAL H 1 7 VAL HB 3.400 . 7.200 2.148 1.958 2.611 . 0 0 "[ . 1]" 1
75 1 7 VAL H 1 7 VAL MG1 2.900 . 6.200 3.079 2.301 3.461 . 0 0 "[ . 1]" 1
76 1 7 VAL H 1 7 VAL MG2 2.900 . 6.200 3.276 2.527 3.478 . 0 0 "[ . 1]" 1
77 1 7 VAL H 1 8 HIS H 4.200 2.200 10.200 4.424 3.899 4.638 . 0 0 "[ . 1]" 1
78 1 7 VAL H 1 16 VAL HA 4.400 2.400 9.800 5.453 4.490 5.750 . 0 0 "[ . 1]" 1
79 1 7 VAL H 1 17 ASP H 3.300 . 7.400 4.041 3.459 4.652 . 0 0 "[ . 1]" 1
80 1 7 VAL HA 1 7 VAL HB 2.800 . 6.400 2.724 2.377 3.045 . 0 0 "[ . 1]" 1
81 1 7 VAL HA 1 7 VAL MG1 2.400 . 5.400 3.049 2.676 3.191 . 0 0 "[ . 1]" 1
82 1 7 VAL HA 1 7 VAL MG2 2.400 . 5.400 2.120 2.004 2.202 . 0 0 "[ . 1]" 1
83 1 7 VAL HA 1 8 HIS H 2.400 . 5.300 2.266 2.074 3.115 . 0 0 "[ . 1]" 1
84 1 7 VAL HA 1 8 HIS HD1 4.500 2.500 10.300 3.923 2.783 5.090 . 0 0 "[ . 1]" 1
85 1 7 VAL HA 1 16 VAL HA 3.400 . 8.600 3.877 2.966 5.275 . 0 0 "[ . 1]" 1
86 1 7 VAL HA 1 17 ASP H 2.900 . 6.400 3.089 2.118 3.643 . 0 0 "[ . 1]" 1
87 1 7 VAL HB 1 8 HIS H 3.600 . 8.900 4.058 3.214 4.376 . 0 0 "[ . 1]" 1
88 1 7 VAL MG1 1 8 HIS H 3.100 . 7.100 2.802 1.578 3.538 . 0 0 "[ . 1]" 1
89 1 7 VAL MG1 1 8 HIS HB3 5.500 3.500 11.500 4.926 3.868 5.673 . 0 0 "[ . 1]" 1
90 1 7 VAL MG1 1 8 HIS HE1 5.500 3.500 11.300 5.777 4.961 6.088 . 0 0 "[ . 1]" 1
91 1 7 VAL MG1 1 9 CYS H 4.300 2.300 10.100 3.513 2.339 5.242 . 0 0 "[ . 1]" 1
92 1 7 VAL MG1 1 14 CYS QB 5.200 3.200 11.200 4.146 2.348 5.422 0.852 3 1 "[ + . 1]" 1
93 1 7 VAL MG1 1 16 VAL QG 4.700 3.200 10.000 5.162 3.886 5.782 . 0 0 "[ . 1]" 1
94 1 7 VAL MG1 1 17 ASP H 3.600 . 8.800 4.825 3.310 5.762 . 0 0 "[ . 1]" 1
95 1 7 VAL MG1 1 17 ASP QB 4.200 2.200 9.800 4.451 3.849 5.355 . 0 0 "[ . 1]" 1
96 1 7 VAL MG2 1 8 HIS H 3.100 . 7.100 2.576 1.959 3.512 . 0 0 "[ . 1]" 1
97 1 7 VAL MG2 1 8 HIS HB3 5.500 3.500 11.500 5.480 4.456 6.713 . 0 0 "[ . 1]" 1
98 1 7 VAL MG2 1 8 HIS HE1 5.500 3.500 11.300 5.512 3.472 6.106 0.028 7 0 "[ . 1]" 1
99 1 7 VAL MG2 1 9 CYS H 4.300 2.300 10.100 4.234 1.807 5.607 0.493 2 0 "[ . 1]" 1
100 1 7 VAL MG2 1 14 CYS QB 5.200 3.200 11.200 4.222 3.296 5.330 . 0 0 "[ . 1]" 1
101 1 7 VAL MG2 1 16 VAL QG 4.700 3.200 10.000 3.690 2.444 4.352 0.756 9 1 "[ . +1]" 1
102 1 7 VAL MG2 1 17 ASP H 3.600 . 8.800 2.880 1.845 4.363 . 0 0 "[ . 1]" 1
103 1 7 VAL MG2 1 17 ASP QB 4.200 2.200 9.800 3.528 2.177 4.529 0.023 8 0 "[ . 1]" 1
104 1 8 HIS H 1 8 HIS HA 2.700 . 6.600 2.838 2.250 2.997 . 0 0 "[ . 1]" 1
105 1 8 HIS H 1 8 HIS HB2 3.000 . 8.400 3.308 2.544 3.953 . 0 0 "[ . 1]" 1
106 1 8 HIS H 1 8 HIS HB3 3.800 . 8.100 3.827 3.304 4.277 . 0 0 "[ . 1]" 1
107 1 8 HIS H 1 8 HIS HD1 3.500 . 8.300 2.870 2.228 3.176 . 0 0 "[ . 1]" 1
108 1 8 HIS H 1 9 CYS H 3.600 . 9.000 3.476 1.966 4.492 . 0 0 "[ . 1]" 1
109 1 8 HIS H 1 15 THR H 4.200 2.300 8.700 3.706 2.833 4.409 . 0 0 "[ . 1]" 1
110 1 8 HIS H 1 16 VAL HA 4.800 2.800 10.200 4.715 3.988 5.162 . 0 0 "[ . 1]" 1
111 1 8 HIS HA 1 8 HIS HB2 3.000 . 6.800 2.871 2.301 3.051 . 0 0 "[ . 1]" 1
112 1 8 HIS HA 1 8 HIS HB3 2.500 . 6.800 2.395 2.255 2.544 . 0 0 "[ . 1]" 1
113 1 8 HIS HA 1 9 CYS H 2.700 . 6.000 2.411 2.122 3.355 . 0 0 "[ . 1]" 1
114 1 8 HIS HB2 1 8 HIS HE1 4.800 2.800 10.800 5.056 4.799 5.370 . 0 0 "[ . 1]" 1
115 1 8 HIS HB2 1 9 CYS H 3.800 . 8.900 3.896 2.815 4.578 . 0 0 "[ . 1]" 1
116 1 8 HIS HB3 1 8 HIS HE1 5.300 3.300 11.300 5.240 4.892 5.371 . 0 0 "[ . 1]" 1
117 1 9 CYS H 1 9 CYS HA 2.900 . 6.300 2.800 2.118 2.985 . 0 0 "[ . 1]" 1
118 1 9 CYS H 1 9 CYS QB 2.800 . 7.100 2.675 2.275 3.486 . 0 0 "[ . 1]" 1
119 1 9 CYS H 1 15 THR H 4.400 2.400 9.400 4.083 2.096 4.949 0.304 7 0 "[ . 1]" 1
120 1 9 CYS HA 1 9 CYS QB 2.500 . 6.000 2.358 2.071 2.458 . 0 0 "[ . 1]" 1
121 1 9 CYS HA 1 10 GLY H 2.500 . 6.600 2.667 2.170 3.596 . 0 0 "[ . 1]" 1
122 1 9 CYS HA 1 14 CYS QB 4.200 2.200 8.800 3.318 2.245 4.137 . 0 0 "[ . 1]" 1
123 1 9 CYS HA 1 15 THR H 3.400 . 6.900 3.451 3.220 3.760 . 0 0 "[ . 1]" 1
124 1 9 CYS QB 1 10 GLY H 3.900 . 9.700 3.055 2.128 3.910 . 0 0 "[ . 1]" 1
125 1 9 CYS QB 1 14 CYS QB 3.900 3.900 9.900 3.134 2.401 4.137 1.499 7 7 "[*- ***+ *]" 1
126 1 10 GLY H 1 10 GLY HA2 2.900 . 8.100 2.568 2.266 2.969 . 0 0 "[ . 1]" 1
127 1 10 GLY H 1 10 GLY HA3 2.700 . 7.200 2.893 2.627 3.001 . 0 0 "[ . 1]" 1
128 1 10 GLY H 1 12 HIS HA 5.200 3.200 10.600 5.707 3.984 6.083 . 0 0 "[ . 1]" 1
129 1 10 GLY H 1 14 CYS H 4.000 . 8.800 3.842 2.468 4.772 . 0 0 "[ . 1]" 1
130 1 10 GLY H 1 14 CYS HA 4.400 2.400 10.400 4.343 2.624 5.873 . 0 0 "[ . 1]" 1
131 1 10 GLY HA2 1 12 HIS H 4.300 2.400 9.000 3.391 3.130 3.519 . 0 0 "[ . 1]" 1
132 1 10 GLY HA3 1 11 LYS H 3.000 . 6.800 3.114 2.762 3.499 . 0 0 "[ . 1]" 1
133 1 10 GLY HA3 1 12 HIS H 4.100 4.100 10.100 4.312 3.707 4.577 0.393 3 0 "[ . 1]" 1
134 1 11 LYS H 1 11 LYS HA 2.600 . 5.600 2.731 2.267 3.010 . 0 0 "[ . 1]" 1
135 1 11 LYS H 1 11 LYS HB2 2.700 . 6.100 2.794 2.251 4.041 . 0 0 "[ . 1]" 1
136 1 11 LYS H 1 11 LYS HB3 2.700 . 6.100 3.453 2.617 4.054 . 0 0 "[ . 1]" 1
137 1 11 LYS H 1 11 LYS HG2 3.500 . 8.900 3.619 2.148 5.012 . 0 0 "[ . 1]" 1
138 1 11 LYS H 1 11 LYS HG3 3.500 . 8.900 3.705 2.472 4.454 . 0 0 "[ . 1]" 1
139 1 11 LYS H 1 12 HIS H 2.600 . 6.200 2.735 2.160 3.271 . 0 0 "[ . 1]" 1
140 1 11 LYS H 1 12 HIS HA 5.100 3.100 10.300 5.231 4.434 5.572 . 0 0 "[ . 1]" 1
141 1 11 LYS H 1 12 HIS HD2 4.800 2.800 10.800 5.126 3.358 5.838 . 0 0 "[ . 1]" 1
142 1 11 LYS HA 1 11 LYS HB2 2.500 . 5.500 2.828 2.409 3.053 . 0 0 "[ . 1]" 1
143 1 11 LYS HA 1 11 LYS HB3 2.500 . 5.500 2.643 2.396 3.052 . 0 0 "[ . 1]" 1
144 1 11 LYS HA 1 11 LYS HG2 2.500 . 6.100 3.034 2.477 3.883 . 0 0 "[ . 1]" 1
145 1 11 LYS HA 1 11 LYS HG3 2.500 . 6.100 3.224 2.417 3.865 . 0 0 "[ . 1]" 1
146 1 11 LYS HA 1 12 HIS H 3.200 . 6.600 3.130 2.637 3.410 . 0 0 "[ . 1]" 1
147 1 11 LYS HA 1 12 HIS HB3 5.500 3.700 11.500 6.039 5.834 6.197 . 0 0 "[ . 1]" 1
148 1 11 LYS HB2 1 11 LYS HE3 2.900 . 6.000 3.011 2.114 4.116 . 0 0 "[ . 1]" 1
149 1 11 LYS HB2 1 12 HIS H 3.500 . 8.100 3.921 3.459 4.461 . 0 0 "[ . 1]" 1
150 1 11 LYS HB2 1 12 HIS HD2 3.800 . 8.400 4.962 3.141 6.327 . 0 0 "[ . 1]" 1
151 1 11 LYS HB3 1 11 LYS HE3 2.900 . 6.000 2.646 2.127 3.334 . 0 0 "[ . 1]" 1
152 1 11 LYS HB3 1 12 HIS H 3.500 . 8.100 3.968 2.913 4.637 . 0 0 "[ . 1]" 1
153 1 11 LYS HB3 1 12 HIS HD2 3.800 . 8.400 5.018 4.270 5.731 . 0 0 "[ . 1]" 1
154 1 11 LYS HE3 1 11 LYS HG2 3.000 . 8.000 3.530 2.499 3.814 . 0 0 "[ . 1]" 1
155 1 11 LYS HE3 1 11 LYS HG3 3.000 . 8.000 3.292 2.998 3.804 . 0 0 "[ . 1]" 1
156 1 12 HIS H 1 12 HIS HA 2.800 . 6.600 2.862 2.267 3.001 . 0 0 "[ . 1]" 1
157 1 12 HIS H 1 12 HIS HB2 3.800 . 8.100 2.607 2.072 3.860 . 0 0 "[ . 1]" 1
158 1 12 HIS H 1 12 HIS HB3 2.800 . 8.000 3.460 2.739 4.012 . 0 0 "[ . 1]" 1
159 1 12 HIS H 1 12 HIS HD2 3.500 . 8.800 3.750 2.539 4.845 . 0 0 "[ . 1]" 1
160 1 12 HIS H 1 13 SER H 3.000 . 6.800 3.078 2.187 3.776 . 0 0 "[ . 1]" 1
161 1 12 HIS HA 1 12 HIS HB2 2.500 . 7.100 2.907 2.560 3.045 . 0 0 "[ . 1]" 1
162 1 12 HIS HA 1 12 HIS HB3 3.000 . 6.800 2.665 2.291 3.057 . 0 0 "[ . 1]" 1
163 1 12 HIS HA 1 12 HIS HD2 4.000 2.100 8.900 3.571 2.384 4.528 . 0 0 "[ . 1]" 1
164 1 12 HIS HA 1 13 SER H 3.100 . 7.200 3.425 3.148 3.985 . 0 0 "[ . 1]" 1
165 1 12 HIS HA 1 13 SER HB2 4.700 2.700 10.700 5.466 4.516 6.234 . 0 0 "[ . 1]" 1
166 1 12 HIS HA 1 13 SER HB3 4.700 2.700 10.700 5.710 4.727 6.236 . 0 0 "[ . 1]" 1
167 1 12 HIS HB2 1 12 HIS HD2 3.800 . 8.000 2.806 2.534 3.837 . 0 0 "[ . 1]" 1
168 1 12 HIS HB2 1 13 SER H 3.500 . 7.800 3.209 2.206 3.883 . 0 0 "[ . 1]" 1
169 1 12 HIS HB3 1 12 HIS HD2 3.000 . 8.200 3.787 3.493 3.943 . 0 0 "[ . 1]" 1
170 1 12 HIS HB3 1 13 SER H 3.200 . 8.600 3.062 1.981 4.488 . 0 0 "[ . 1]" 1
171 1 12 HIS HB3 1 14 CYS H 4.500 2.500 10.500 4.578 3.072 5.804 . 0 0 "[ . 1]" 1
172 1 12 HIS HB3 1 14 CYS HA 5.600 5.600 11.600 5.968 5.657 6.102 . 0 0 "[ . 1]" 1
173 1 13 SER H 1 13 SER HA 2.600 . 6.500 2.804 2.245 3.016 . 0 0 "[ . 1]" 1
174 1 13 SER H 1 13 SER HB2 3.100 . 7.200 3.240 2.444 4.152 . 0 0 "[ . 1]" 1
175 1 13 SER H 1 13 SER HB3 3.100 . 7.200 3.726 2.706 4.095 . 0 0 "[ . 1]" 1
176 1 13 SER HA 1 13 SER HB2 2.300 . 6.800 2.881 2.497 3.055 . 0 0 "[ . 1]" 1
177 1 13 SER HA 1 13 SER HB3 2.300 . 6.800 2.433 2.416 2.460 . 0 0 "[ . 1]" 1
178 1 13 SER HA 1 14 CYS H 3.000 . 6.600 3.123 2.196 3.592 . 0 0 "[ . 1]" 1
179 1 13 SER HB2 1 14 CYS H 3.800 . 9.200 3.484 1.972 4.510 . 0 0 "[ . 1]" 1
180 1 13 SER HB3 1 14 CYS H 3.500 3.500 9.500 4.024 3.021 4.436 0.479 10 0 "[ . 1]" 1
181 1 14 CYS H 1 14 CYS HA 2.600 . 7.300 2.632 2.192 2.999 . 0 0 "[ . 1]" 1
182 1 14 CYS H 1 14 CYS QB 3.900 . 9.000 3.102 2.679 3.485 . 0 0 "[ . 1]" 1
183 1 14 CYS H 1 15 THR HB 5.800 5.800 11.800 5.742 4.914 6.074 0.886 5 2 "[ + - 1]" 1
184 1 14 CYS H 1 15 THR MG 5.200 5.200 11.200 4.428 2.307 6.047 2.893 5 5 "[ - +* * *]" 1
185 1 14 CYS HA 1 15 THR H 2.700 . 6.300 2.741 2.148 3.541 . 0 0 "[ . 1]" 1
186 1 14 CYS QB 1 15 THR H 3.700 . 8.500 2.946 1.958 3.836 . 0 0 "[ . 1]" 1
187 1 15 THR H 1 15 THR HA 2.700 . 6.500 2.761 2.288 2.992 . 0 0 "[ . 1]" 1
188 1 15 THR H 1 15 THR HB 3.600 . 7.600 3.497 2.807 3.770 . 0 0 "[ . 1]" 1
189 1 15 THR H 1 15 THR MG 3.800 . 9.600 3.337 2.193 4.220 . 0 0 "[ . 1]" 1
190 1 15 THR HA 1 15 THR HB 2.800 . 7.500 2.747 2.414 3.006 . 0 0 "[ . 1]" 1
191 1 15 THR HA 1 15 THR MG 2.300 . 5.300 2.298 2.205 2.457 . 0 0 "[ . 1]" 1
192 1 15 THR HA 1 16 VAL H 2.900 . 6.900 3.018 2.165 3.682 . 0 0 "[ . 1]" 1
193 1 15 THR HA 1 16 VAL QG 5.300 3.300 11.000 3.812 3.028 4.708 0.272 8 0 "[ . 1]" 1
194 1 15 THR HB 1 15 THR MG 2.300 . 5.400 2.157 2.088 2.212 . 0 0 "[ . 1]" 1
195 1 15 THR HB 1 16 VAL H 2.000 . 5.100 2.818 1.791 3.673 . 0 0 "[ . 1]" 1
196 1 15 THR HB 1 16 VAL QG 5.100 3.200 11.100 3.441 2.335 4.781 0.865 6 2 "[ .+ -]" 1
197 1 15 THR HB 1 18 TRP HD1 6.100 6.100 12.100 6.040 5.785 6.176 0.315 9 0 "[ . 1]" 1
198 1 15 THR MG 1 16 VAL H 3.100 . 8.500 3.197 1.987 4.808 . 0 0 "[ . 1]" 1
199 1 16 VAL H 1 16 VAL HA 2.800 . 6.800 2.841 2.242 2.990 . 0 0 "[ . 1]" 1
200 1 16 VAL H 1 16 VAL HB 3.000 . 7.100 2.784 2.241 3.437 . 0 0 "[ . 1]" 1
201 1 16 VAL H 1 16 VAL QG 3.300 . 8.300 2.525 1.886 3.053 . 0 0 "[ . 1]" 1
202 1 16 VAL H 1 17 ASP H 3.800 . 8.700 3.898 1.901 4.595 . 0 0 "[ . 1]" 1
203 1 16 VAL HA 1 16 VAL HB 2.800 . 6.600 2.895 2.353 3.056 . 0 0 "[ . 1]" 1
204 1 16 VAL HA 1 16 VAL QG 2.900 . 6.300 2.179 2.077 2.458 . 0 0 "[ . 1]" 1
205 1 16 VAL HA 1 17 ASP H 2.200 . 5.100 2.280 1.953 3.081 . 0 0 "[ . 1]" 1
206 1 16 VAL HB 1 17 ASP H 4.200 2.200 9.800 4.269 3.126 4.661 . 0 0 "[ . 1]" 1
207 1 16 VAL MG1 1 16 VAL MG2 2.400 . 5.500 2.032 1.978 2.089 . 0 0 "[ . 1]" 1
208 1 16 VAL QG 1 17 ASP H 3.700 . 9.700 2.900 1.676 3.545 0.224 10 0 "[ . 1]" 1
209 1 16 VAL QG 1 18 TRP HA 5.600 3.700 11.600 4.038 2.814 4.678 0.886 9 1 "[ . +1]" 1
210 1 16 VAL QG 1 18 TRP HD1 3.700 2.200 8.900 3.369 2.541 4.115 . 0 0 "[ . 1]" 1
211 1 16 VAL QG 1 18 TRP HH2 4.500 2.600 10.500 4.244 3.659 4.948 . 0 0 "[ . 1]" 1
212 1 16 VAL QG 1 18 TRP HZ3 6.000 4.000 11.200 4.560 3.994 5.242 0.006 2 0 "[ . 1]" 1
213 1 16 VAL QG 1 20 THR HA 6.400 6.400 12.400 5.160 3.600 5.939 2.800 10 8 "[* *-** **+]" 1
214 1 16 VAL QG 1 21 ALA MB 6.500 6.500 12.100 4.680 2.473 5.323 4.027 9 10 [*****-**+*] 1
215 1 17 ASP H 1 17 ASP HA 2.900 . 7.300 2.827 2.243 2.982 . 0 0 "[ . 1]" 1
216 1 17 ASP H 1 17 ASP QB 3.000 . 7.200 2.604 2.062 3.318 . 0 0 "[ . 1]" 1
217 1 17 ASP H 1 18 TRP H 2.400 . 6.000 2.238 1.731 2.810 . 0 0 "[ . 1]" 1
218 1 17 ASP H 1 18 TRP HD1 2.500 . 6.100 3.297 2.296 4.214 . 0 0 "[ . 1]" 1
219 1 17 ASP HA 1 18 TRP H 3.100 . 6.900 3.477 3.255 3.559 . 0 0 "[ . 1]" 1
220 1 17 ASP HA 1 18 TRP HD1 4.700 2.700 10.700 5.137 3.963 5.933 . 0 0 "[ . 1]" 1
221 1 17 ASP QB 1 18 TRP H 4.200 2.200 10.000 2.873 2.410 3.870 . 0 0 "[ . 1]" 1
222 1 17 ASP QB 1 18 TRP HD1 4.500 2.500 10.300 3.911 2.102 4.940 0.398 4 0 "[ . 1]" 1
223 1 18 TRP H 1 18 TRP HA 2.900 . 6.500 2.793 2.198 2.970 . 0 0 "[ . 1]" 1
224 1 18 TRP H 1 18 TRP QB 3.700 3.200 8.400 2.658 2.286 3.402 0.914 6 6 "[ -* .+** *]" 1
225 1 18 TRP H 1 18 TRP HD1 2.500 . 5.900 2.489 2.076 3.419 . 0 0 "[ . 1]" 1
226 1 18 TRP H 1 19 GLY H 2.100 . 5.700 2.894 2.149 3.595 . 0 0 "[ . 1]" 1
227 1 18 TRP H 1 20 THR H 4.400 2.500 10.400 4.587 4.039 5.419 . 0 0 "[ . 1]" 1
228 1 18 TRP HA 1 18 TRP QB 2.500 . 7.000 2.190 2.122 2.493 . 0 0 "[ . 1]" 1
229 1 18 TRP HA 1 18 TRP HD1 4.200 2.300 8.700 4.297 3.276 4.610 . 0 0 "[ . 1]" 1
230 1 18 TRP HA 1 19 GLY H 3.200 . 8.100 3.380 3.033 3.618 . 0 0 "[ . 1]" 1
231 1 18 TRP HA 1 21 ALA H 3.200 . 7.300 3.277 2.561 3.676 . 0 0 "[ . 1]" 1
232 1 18 TRP HA 1 21 ALA MB 2.900 . 7.000 3.004 2.060 3.701 . 0 0 "[ . 1]" 1
233 1 18 TRP HA 1 22 ILE H 4.700 2.700 10.100 4.556 4.047 5.109 . 0 0 "[ . 1]" 1
234 1 18 TRP QB 1 18 TRP HD1 2.800 2.800 8.800 2.655 2.533 2.765 0.267 3 0 "[ . 1]" 1
235 1 18 TRP QB 1 18 TRP HE1 4.500 2.600 10.500 4.444 4.403 4.477 . 0 0 "[ . 1]" 1
236 1 18 TRP QB 1 18 TRP HE3 2.500 . 7.700 2.603 2.454 2.843 . 0 0 "[ . 1]" 1
237 1 18 TRP QB 1 19 GLY H . 4.400 10.200 3.688 2.861 4.098 1.539 9 6 "[* * .- *+*]" 1
238 1 18 TRP HD1 1 19 GLY H 4.300 2.400 10.300 4.521 3.608 5.295 . 0 0 "[ . 1]" 1
239 1 18 TRP HE3 1 19 GLY QA 5.400 3.500 8.600 3.631 2.562 4.307 0.938 1 4 "[+ * . - *]" 1
240 1 18 TRP HE3 1 21 ALA MB 3.400 . 8.400 3.769 2.224 5.227 . 0 0 "[ . 1]" 1
241 1 18 TRP HE3 1 22 ILE MD 3.200 . 7.500 3.213 2.641 3.828 . 0 0 "[ . 1]" 1
242 1 18 TRP HE3 1 22 ILE HG12 2.900 . 6.900 2.670 2.197 3.031 . 0 0 "[ . 1]" 1
243 1 18 TRP HE3 1 22 ILE HG13 3.200 . 8.000 3.482 2.369 4.695 . 0 0 "[ . 1]" 1
244 1 18 TRP HE3 1 22 ILE MG 4.900 2.900 10.900 4.061 2.451 5.400 0.449 5 0 "[ . 1]" 1
245 1 18 TRP HH2 1 18 TRP HZ3 2.400 . 5.100 2.475 2.428 2.500 . 0 0 "[ . 1]" 1
246 1 18 TRP HH2 1 22 ILE MD 3.900 . 9.900 4.483 3.027 5.992 . 0 0 "[ . 1]" 1
247 1 18 TRP HH2 1 22 ILE HG12 5.300 3.400 11.300 5.670 4.494 6.037 . 0 0 "[ . 1]" 1
248 1 18 TRP HZ3 1 22 ILE MG 4.400 2.500 10.400 3.827 2.051 5.184 0.449 2 0 "[ . 1]" 1
249 1 19 GLY H 1 19 GLY QA 2.300 . 5.900 2.247 2.193 2.294 . 0 0 "[ . 1]" 1
250 1 19 GLY H 1 20 THR H 2.800 . 7.100 2.744 2.489 3.027 . 0 0 "[ . 1]" 1
251 1 19 GLY QA 1 20 THR H 2.800 . 7.100 2.851 2.693 2.959 . 0 0 "[ . 1]" 1
252 1 19 GLY QA 1 22 ILE H 3.500 . 8.000 3.284 2.919 3.969 . 0 0 "[ . 1]" 1
253 1 19 GLY QA 1 22 ILE HB 5.200 5.200 11.200 3.508 2.449 4.492 2.751 10 10 [*-*******+] 1
254 1 19 GLY QA 1 23 GLY H 4.500 4.500 10.500 3.767 3.489 3.948 1.011 8 10 [***-***+**] 1
255 1 20 THR H 1 20 THR HA 2.800 . 6.400 2.891 2.869 2.956 . 0 0 "[ . 1]" 1
256 1 20 THR H 1 20 THR HB 3.000 . 7.100 3.020 2.584 3.620 . 0 0 "[ . 1]" 1
257 1 20 THR H 1 20 THR MG 3.400 . 8.500 3.275 2.373 3.851 . 0 0 "[ . 1]" 1
258 1 20 THR H 1 21 ALA H 2.500 . 6.500 2.659 2.423 2.840 . 0 0 "[ . 1]" 1
259 1 20 THR HA 1 20 THR HB 2.800 . 6.300 2.851 2.498 3.072 . 0 0 "[ . 1]" 1
260 1 20 THR HA 1 20 THR MG 2.500 . 6.100 2.342 2.274 2.403 . 0 0 "[ . 1]" 1
261 1 20 THR HA 1 23 GLY H 3.400 . 7.400 3.403 3.168 3.666 . 0 0 "[ . 1]" 1
262 1 20 THR HA 1 24 CYS H 3.900 . 7.800 3.822 3.732 3.870 . 0 0 "[ . 1]" 1
263 1 20 THR HB 1 20 THR MG 2.300 . 5.700 2.154 2.141 2.160 . 0 0 "[ . 1]" 1
264 1 20 THR HB 1 21 ALA H 3.300 . 6.900 3.063 2.613 3.620 . 0 0 "[ . 1]" 1
265 1 20 THR MG 1 21 ALA H 4.200 2.200 9.800 3.874 3.553 4.152 . 0 0 "[ . 1]" 1
266 1 20 THR MG 1 23 GLY H 5.100 3.200 11.100 4.926 4.607 5.316 . 0 0 "[ . 1]" 1
267 1 21 ALA H 1 21 ALA HA 2.800 . 6.400 2.871 2.808 2.911 . 0 0 "[ . 1]" 1
268 1 21 ALA H 1 21 ALA MB 2.400 . 5.800 2.241 2.196 2.272 . 0 0 "[ . 1]" 1
269 1 21 ALA HA 1 21 ALA MB 2.300 . 5.600 2.147 2.132 2.166 . 0 0 "[ . 1]" 1
270 1 21 ALA HA 1 22 ILE H 3.500 . 7.600 3.619 3.562 3.656 . 0 0 "[ . 1]" 1
271 1 21 ALA HA 1 24 CYS H 3.700 . 7.500 3.590 3.460 3.825 . 0 0 "[ . 1]" 1
272 1 21 ALA MB 1 22 ILE H 2.600 . 5.900 2.425 2.300 2.578 . 0 0 "[ . 1]" 1
273 1 21 ALA MB 1 24 CYS H 5.100 3.200 11.100 4.774 4.675 4.873 . 0 0 "[ . 1]" 1
274 1 22 ILE H 1 22 ILE HA 2.800 . 7.300 2.858 2.805 2.909 . 0 0 "[ . 1]" 1
275 1 22 ILE H 1 22 ILE HB 2.700 2.700 8.700 3.038 2.375 3.725 0.325 7 0 "[ . 1]" 1
276 1 22 ILE H 1 22 ILE MD 3.800 . 9.800 3.628 3.060 3.952 . 0 0 "[ . 1]" 1
277 1 22 ILE H 1 22 ILE HG12 2.400 . 6.000 2.282 1.936 2.764 . 0 0 "[ . 1]" 1
278 1 22 ILE H 1 22 ILE HG13 2.900 2.900 8.900 2.856 1.902 3.429 0.998 6 2 "[ .+ -1]" 1
279 1 22 ILE H 1 22 ILE MG 3.800 . 9.800 3.319 2.517 3.821 . 0 0 "[ . 1]" 1
280 1 22 ILE H 1 23 GLY H 2.600 . 5.900 2.794 2.645 2.914 . 0 0 "[ . 1]" 1
281 1 22 ILE HA 1 22 ILE HB 3.000 3.000 9.000 2.826 2.475 3.055 0.525 1 3 "[+ * - 1]" 1
282 1 22 ILE HA 1 23 GLY H 3.500 . 7.400 3.545 3.490 3.597 . 0 0 "[ . 1]" 1
283 1 22 ILE HA 1 25 ILE H 3.800 . 7.600 3.690 3.351 3.869 . 0 0 "[ . 1]" 1
284 1 22 ILE HA 1 25 ILE HB 3.200 . 6.700 2.551 2.206 3.014 . 0 0 "[ . 1]" 1
285 1 22 ILE HA 1 26 GLY H 3.900 . 8.500 3.622 3.232 3.992 . 0 0 "[ . 1]" 1
286 1 22 ILE HB 1 22 ILE MD 2.700 2.700 8.700 2.718 2.195 3.298 0.505 1 1 "[+ . 1]" 1
287 1 22 ILE HB 1 22 ILE MG 2.300 2.300 8.300 2.147 2.112 2.166 0.188 7 0 "[ . 1]" 1
288 1 22 ILE HB 1 23 GLY H 2.800 2.800 8.800 3.161 2.461 4.005 0.339 6 0 "[ . 1]" 1
289 1 22 ILE MD 1 23 GLY H 4.800 4.800 10.800 4.540 4.021 4.899 0.779 8 2 "[- . + 1]" 1
290 1 22 ILE HG12 1 23 GLY H 4.000 . 9.400 4.181 3.622 4.683 . 0 0 "[ . 1]" 1
291 1 22 ILE MG 1 23 GLY H 3.800 . 8.300 3.840 3.140 4.376 . 0 0 "[ . 1]" 1
292 1 23 GLY H 1 23 GLY HA2 2.300 . 6.100 2.314 2.274 2.343 . 0 0 "[ . 1]" 1
293 1 23 GLY H 1 23 GLY HA3 2.800 . 6.300 2.859 2.783 2.899 . 0 0 "[ . 1]" 1
294 1 23 GLY H 1 24 CYS H 2.700 . 6.500 2.784 2.551 2.925 . 0 0 "[ . 1]" 1
295 1 23 GLY H 1 24 CYS HB2 5.100 3.100 11.100 4.987 4.707 5.431 . 0 0 "[ . 1]" 1
296 1 23 GLY HA2 1 24 CYS H 2.800 . 7.300 2.682 2.564 2.833 . 0 0 "[ . 1]" 1
297 1 23 GLY HA2 1 27 ASN H 4.900 4.900 10.900 4.964 4.731 5.164 0.169 5 0 "[ . 1]" 1
298 1 23 GLY HA3 1 26 GLY H 3.700 . 9.700 3.718 2.957 4.130 . 0 0 "[ . 1]" 1
299 1 24 CYS H 1 24 CYS HA 2.800 . 6.700 2.812 2.765 2.852 . 0 0 "[ . 1]" 1
300 1 24 CYS H 1 24 CYS HB2 2.600 . 6.200 2.508 2.352 2.789 . 0 0 "[ . 1]" 1
301 1 24 CYS H 1 24 CYS HB3 3.000 . 7.600 2.865 2.244 3.660 . 0 0 "[ . 1]" 1
302 1 24 CYS H 1 25 ILE H 2.800 . 7.100 3.097 2.913 3.413 . 0 0 "[ . 1]" 1
303 1 24 CYS H 1 26 GLY H 4.100 2.100 9.900 4.384 4.131 4.636 . 0 0 "[ . 1]" 1
304 1 24 CYS HA 1 24 CYS HB3 2.700 . 6.100 2.804 2.377 3.045 . 0 0 "[ . 1]" 1
305 1 24 CYS HA 1 25 ILE H 3.600 . 7.400 3.587 3.487 3.647 . 0 0 "[ . 1]" 1
306 1 24 CYS HA 1 27 ASN H 4.100 4.100 10.100 4.253 3.862 4.729 0.238 6 0 "[ . 1]" 1
307 1 24 CYS HA 1 27 ASN HB2 4.500 2.600 9.600 4.630 3.492 5.010 . 0 0 "[ . 1]" 1
308 1 24 CYS HB2 1 25 ILE H 3.000 . 7.500 3.136 2.060 3.915 . 0 0 "[ . 1]" 1
309 1 24 CYS HB3 1 25 ILE H 3.000 . 7.600 2.637 2.155 3.273 . 0 0 "[ . 1]" 1
310 1 25 ILE H 1 25 ILE HA 2.800 . 6.400 2.792 2.636 2.849 . 0 0 "[ . 1]" 1
311 1 25 ILE H 1 25 ILE HB 2.500 . 6.400 2.363 2.172 2.552 . 0 0 "[ . 1]" 1
312 1 25 ILE H 1 25 ILE MD 3.600 . 8.500 2.555 1.806 3.328 . 0 0 "[ . 1]" 1
313 1 25 ILE H 1 25 ILE MG 4.000 2.100 10.000 3.758 3.638 3.859 . 0 0 "[ . 1]" 1
314 1 25 ILE H 1 26 GLY H 2.700 . 7.000 3.125 2.961 3.407 . 0 0 "[ . 1]" 1
315 1 25 ILE H 1 42 ASN HD22 6.100 6.100 12.100 6.243 6.022 7.601 0.078 9 0 "[ . 1]" 1
316 1 25 ILE HA 1 25 ILE HB 3.000 . 6.800 3.017 2.995 3.045 . 0 0 "[ . 1]" 1
317 1 25 ILE HA 1 26 GLY H 3.500 . 8.200 3.624 3.602 3.653 . 0 0 "[ . 1]" 1
318 1 25 ILE HA 1 28 ASN H 3.900 . 9.100 4.179 3.863 4.941 . 0 0 "[ . 1]" 1
319 1 25 ILE HA 1 28 ASN HB3 4.400 2.500 10.400 4.808 4.152 5.351 . 0 0 "[ . 1]" 1
320 1 25 ILE HA 1 41 TRP HH2 4.800 2.800 10.400 4.055 3.513 5.159 . 0 0 "[ . 1]" 1
321 1 25 ILE HA 1 41 TRP HZ3 4.800 2.800 10.400 4.807 3.636 5.268 . 0 0 "[ . 1]" 1
322 1 25 ILE HB 1 26 GLY H 2.600 . 7.100 2.768 2.412 3.139 . 0 0 "[ . 1]" 1
323 1 25 ILE MD 1 26 GLY H 4.800 4.800 10.800 4.425 4.294 4.557 0.506 1 1 "[+ . 1]" 1
324 1 25 ILE MD 1 41 TRP HZ3 6.100 4.100 12.100 5.776 5.421 6.041 . 0 0 "[ . 1]" 1
325 1 25 ILE HG13 1 41 TRP HE3 5.800 3.900 11.800 6.008 5.482 6.124 . 0 0 "[ . 1]" 1
326 1 25 ILE MG 1 26 GLY H 3.500 . 8.900 2.828 2.559 3.107 . 0 0 "[ . 1]" 1
327 1 25 ILE MG 1 29 ALA H 4.500 2.500 10.500 4.099 3.747 4.642 . 0 0 "[ . 1]" 1
328 1 25 ILE MG 1 41 TRP HH2 3.400 . 7.900 3.663 3.164 3.872 . 0 0 "[ . 1]" 1
329 1 25 ILE MG 1 41 TRP HZ2 3.800 . 9.200 4.034 3.543 4.420 . 0 0 "[ . 1]" 1
330 1 25 ILE MG 1 41 TRP HZ3 4.000 . 9.600 4.741 3.959 5.036 . 0 0 "[ . 1]" 1
331 1 26 GLY H 1 26 GLY HA2 2.300 . 5.900 2.293 2.258 2.359 . 0 0 "[ . 1]" 1
332 1 26 GLY H 1 26 GLY HA3 2.800 . 7.600 2.792 2.710 2.891 . 0 0 "[ . 1]" 1
333 1 26 GLY H 1 27 ASN H 3.000 . 7.600 2.962 2.856 3.062 . 0 0 "[ . 1]" 1
334 1 26 GLY H 1 29 ALA MB 4.800 4.800 10.800 4.614 4.440 4.917 0.360 10 0 "[ . 1]" 1
335 1 26 GLY HA2 1 27 ASN H 2.600 . 6.200 2.710 2.558 2.824 . 0 0 "[ . 1]" 1
336 1 26 GLY HA2 1 29 ALA MB 4.400 2.400 10.400 4.348 3.967 4.956 . 0 0 "[ . 1]" 1
337 1 26 GLY HA3 1 29 ALA H 3.800 . 8.800 3.939 3.533 4.368 . 0 0 "[ . 1]" 1
338 1 26 GLY HA3 1 29 ALA MB 3.000 . 6.800 2.933 2.551 3.551 . 0 0 "[ . 1]" 1
339 1 27 ASN H 1 27 ASN HA 2.800 . 6.600 2.866 2.822 2.899 . 0 0 "[ . 1]" 1
340 1 27 ASN H 1 27 ASN HB2 2.500 . 6.100 2.490 2.286 2.561 . 0 0 "[ . 1]" 1
341 1 27 ASN H 1 27 ASN HB3 2.700 . 6.200 2.646 2.347 3.568 . 0 0 "[ . 1]" 1
342 1 27 ASN H 1 28 ASN H 2.800 . 6.900 2.800 2.664 3.076 . 0 0 "[ . 1]" 1
343 1 27 ASN HA 1 27 ASN HD21 3.000 . 8.100 3.664 2.675 4.465 . 0 0 "[ . 1]" 1
344 1 27 ASN HA 1 28 ASN H 3.600 . 8.600 3.595 3.544 3.616 . 0 0 "[ . 1]" 1
345 1 27 ASN HA 1 30 ALA H 3.900 . 8.800 3.921 3.666 4.276 . 0 0 "[ . 1]" 1
346 1 27 ASN HA 1 30 ALA MB 3.600 . 7.400 3.422 2.821 3.812 . 0 0 "[ . 1]" 1
347 1 27 ASN HA 1 31 ALA H 4.400 2.400 9.400 4.593 4.447 4.767 . 0 0 "[ . 1]" 1
348 1 27 ASN HB2 1 27 ASN HD21 2.900 . 8.000 3.002 2.348 3.593 . 0 0 "[ . 1]" 1
349 1 27 ASN HB2 1 28 ASN H 3.500 . 9.500 3.602 2.582 3.947 . 0 0 "[ . 1]" 1
350 1 27 ASN HB3 1 27 ASN HD21 3.000 . 8.000 2.796 2.222 3.622 . 0 0 "[ . 1]" 1
351 1 27 ASN HB3 1 28 ASN H 2.500 . 6.800 2.653 2.322 3.671 . 0 0 "[ . 1]" 1
352 1 28 ASN H 1 28 ASN HA 2.800 . 6.900 2.896 2.862 2.928 . 0 0 "[ . 1]" 1
353 1 28 ASN H 1 28 ASN HB2 2.500 . 6.800 2.387 2.306 2.453 . 0 0 "[ . 1]" 1
354 1 28 ASN H 1 28 ASN HB3 3.600 . 9.600 3.440 2.712 3.608 . 0 0 "[ . 1]" 1
355 1 28 ASN H 1 28 ASN HD21 3.500 . 9.500 3.369 2.372 4.908 . 0 0 "[ . 1]" 1
356 1 28 ASN H 1 29 ALA H 2.700 . 7.000 2.729 2.668 2.846 . 0 0 "[ . 1]" 1
357 1 28 ASN HA 1 28 ASN HB2 3.000 . 8.600 2.957 2.574 3.069 . 0 0 "[ . 1]" 1
358 1 28 ASN HA 1 28 ASN HB3 2.500 . 6.800 2.590 2.440 2.978 . 0 0 "[ . 1]" 1
359 1 28 ASN HA 1 29 ALA H 3.400 . 8.600 3.567 3.505 3.658 . 0 0 "[ . 1]" 1
360 1 28 ASN HA 1 31 ALA H 3.600 . 8.500 3.177 2.718 3.582 . 0 0 "[ . 1]" 1
361 1 28 ASN HA 1 31 ALA MB 2.700 . 6.600 2.411 2.131 2.986 . 0 0 "[ . 1]" 1
362 1 28 ASN HA 1 32 ASN H 3.800 . 8.900 4.207 3.726 4.571 . 0 0 "[ . 1]" 1
363 1 28 ASN HA 1 41 TRP HE3 5.500 3.500 11.500 5.310 4.422 5.856 . 0 0 "[ . 1]" 1
364 1 28 ASN HB2 1 28 ASN HD21 2.800 . 8.000 2.816 2.179 3.702 . 0 0 "[ . 1]" 1
365 1 28 ASN HB2 1 29 ALA H 3.100 . 8.500 3.208 2.770 4.193 . 0 0 "[ . 1]" 1
366 1 28 ASN HB2 1 41 TRP HE3 3.800 . 9.400 4.087 2.947 5.017 . 0 0 "[ . 1]" 1
367 1 28 ASN HB3 1 29 ALA H 3.900 . 9.900 3.704 3.340 3.861 . 0 0 "[ . 1]" 1
368 1 28 ASN HB3 1 41 TRP HE3 3.200 . 8.600 3.191 2.149 3.857 . 0 0 "[ . 1]" 1
369 1 28 ASN HB3 1 41 TRP HZ3 4.800 2.800 10.800 4.910 3.883 6.073 . 0 0 "[ . 1]" 1
370 1 28 ASN HD21 1 42 ASN H 4.200 2.200 10.200 5.710 5.114 6.030 . 0 0 "[ . 1]" 1
371 1 29 ALA H 1 29 ALA HA 2.900 . 6.800 2.872 2.840 2.902 . 0 0 "[ . 1]" 1
372 1 29 ALA H 1 29 ALA MB 2.400 . 5.700 2.318 2.238 2.406 . 0 0 "[ . 1]" 1
373 1 29 ALA H 1 30 ALA H 2.700 . 7.000 2.958 2.779 3.138 . 0 0 "[ . 1]" 1
374 1 29 ALA HA 1 29 ALA MB 2.300 . 4.700 2.128 2.072 2.166 . 0 0 "[ . 1]" 1
375 1 29 ALA HA 1 30 ALA H 3.500 . 7.400 3.648 3.593 3.698 . 0 0 "[ . 1]" 1
376 1 29 ALA HA 1 32 ASN H 3.400 . 7.000 3.334 2.774 3.570 . 0 0 "[ . 1]" 1
377 1 29 ALA HA 1 32 ASN HB2 4.800 2.800 10.600 3.743 2.179 6.025 0.621 8 3 "[ * . -+ 1]" 1
378 1 29 ALA HA 1 32 ASN HB3 5.800 3.800 11.800 4.524 3.813 5.629 . 0 0 "[ . 1]" 1
379 1 29 ALA HA 1 33 TRP H 3.200 . 7.100 3.536 2.147 3.914 . 0 0 "[ . 1]" 1
380 1 29 ALA HA 1 33 TRP HD1 5.800 3.800 11.800 6.050 5.854 6.183 . 0 0 "[ . 1]" 1
381 1 29 ALA HA 1 41 TRP HE3 4.900 3.000 10.000 4.452 3.851 5.111 . 0 0 "[ . 1]" 1
382 1 29 ALA HA 1 41 TRP HH2 5.500 3.500 11.500 5.423 3.972 6.069 . 0 0 "[ . 1]" 1
383 1 29 ALA MB 1 30 ALA H 2.500 . 5.500 2.384 2.106 2.741 . 0 0 "[ . 1]" 1
384 1 29 ALA MB 1 33 TRP HE3 4.100 2.100 9.500 5.568 5.488 5.613 . 0 0 "[ . 1]" 1
385 1 29 ALA MB 1 41 TRP HE3 5.500 3.500 11.500 4.983 3.851 5.895 . 0 0 "[ . 1]" 1
386 1 30 ALA H 1 30 ALA HA 2.800 . 6.300 2.837 2.793 2.863 . 0 0 "[ . 1]" 1
387 1 30 ALA H 1 30 ALA MB 2.400 . 5.500 2.250 2.210 2.282 . 0 0 "[ . 1]" 1
388 1 30 ALA H 1 31 ALA H 2.600 . 6.000 2.869 2.723 2.998 . 0 0 "[ . 1]" 1
389 1 30 ALA H 1 35 THR MG 6.500 6.500 12.500 5.777 5.264 6.061 1.236 2 4 "[ + -* *]" 1
390 1 30 ALA HA 1 30 ALA MB 2.300 . 4.900 2.166 2.146 2.187 . 0 0 "[ . 1]" 1
391 1 30 ALA HA 1 31 ALA H 3.400 . 7.200 3.501 3.395 3.544 . 0 0 "[ . 1]" 1
392 1 30 ALA HA 1 33 TRP H 4.100 4.100 10.100 3.474 3.053 4.381 1.047 4 9 [***+.**-**] 1
393 1 30 ALA HA 1 33 TRP HB3 5.100 3.100 10.900 5.721 5.661 5.774 . 0 0 "[ . 1]" 1
394 1 30 ALA MB 1 31 ALA H 3.200 . 7.000 2.972 2.854 3.244 . 0 0 "[ . 1]" 1
395 1 31 ALA H 1 31 ALA HA 2.900 . 6.800 2.895 2.869 2.926 . 0 0 "[ . 1]" 1
396 1 31 ALA H 1 31 ALA MB 2.500 . 5.600 2.249 2.214 2.291 . 0 0 "[ . 1]" 1
397 1 31 ALA H 1 32 ASN H 2.400 . 6.200 2.715 2.602 2.828 . 0 0 "[ . 1]" 1
398 1 31 ALA HA 1 31 ALA MB 2.300 . 5.900 2.137 2.118 2.151 . 0 0 "[ . 1]" 1
399 1 31 ALA HA 1 32 ASN H 3.500 . 8.700 3.552 3.471 3.617 . 0 0 "[ . 1]" 1
400 1 31 ALA MB 1 32 ASN H 2.700 . 6.700 2.714 2.318 3.010 . 0 0 "[ . 1]" 1
401 1 32 ASN H 1 32 ASN HA 2.900 . 7.000 2.948 2.847 3.011 . 0 0 "[ . 1]" 1
402 1 32 ASN H 1 32 ASN HB2 2.800 . 6.900 2.847 2.221 3.844 . 0 0 "[ . 1]" 1
403 1 32 ASN H 1 32 ASN HB3 3.900 . 9.900 3.395 2.803 3.695 . 0 0 "[ . 1]" 1
404 1 32 ASN H 1 33 TRP H 2.600 . 6.400 2.515 2.179 3.432 . 0 0 "[ . 1]" 1
405 1 32 ASN HA 1 32 ASN HB2 3.000 . 8.800 2.788 2.243 3.044 . 0 0 "[ . 1]" 1
406 1 32 ASN HA 1 33 TRP H 2.900 . 7.600 3.435 3.260 3.508 . 0 0 "[ . 1]" 1
407 1 32 ASN HA 1 36 GLY H 4.700 2.700 10.300 5.562 5.416 5.662 . 0 0 "[ . 1]" 1
408 1 32 ASN HA 1 37 GLY H 4.700 2.700 10.700 4.684 4.228 5.775 . 0 0 "[ . 1]" 1
409 1 32 ASN HB2 1 33 TRP H 4.000 . 9.800 3.515 2.570 5.150 . 0 0 "[ . 1]" 1
410 1 32 ASN HB2 1 37 GLY HA2 5.000 3.000 10.600 4.039 2.167 5.153 0.833 10 2 "[ -. +]" 1
411 1 32 ASN HB3 1 37 GLY H 3.500 . 9.500 3.301 2.065 4.595 . 0 0 "[ . 1]" 1
412 1 33 TRP H 1 33 TRP HA 2.800 . 6.900 2.804 2.677 2.886 . 0 0 "[ . 1]" 1
413 1 33 TRP H 1 33 TRP HB2 3.000 . 8.000 3.607 3.390 4.071 . 0 0 "[ . 1]" 1
414 1 33 TRP H 1 33 TRP HB3 2.600 . 6.600 3.063 2.869 3.356 . 0 0 "[ . 1]" 1
415 1 33 TRP H 1 33 TRP HD1 5.100 3.200 11.100 5.507 4.179 5.829 . 0 0 "[ . 1]" 1
416 1 33 TRP H 1 33 TRP HE3 4.700 2.800 10.700 4.583 4.434 4.918 . 0 0 "[ . 1]" 1
417 1 33 TRP HA 1 33 TRP HB2 2.400 . 6.700 2.430 2.153 2.533 . 0 0 "[ . 1]" 1
418 1 33 TRP HA 1 33 TRP HB3 3.000 . 7.300 2.985 2.729 3.054 . 0 0 "[ . 1]" 1
419 1 33 TRP HA 1 33 TRP HD1 4.800 2.800 10.800 4.836 4.672 4.906 . 0 0 "[ . 1]" 1
420 1 33 TRP HA 1 33 TRP HE3 2.000 . 4.800 2.366 2.199 2.925 . 0 0 "[ . 1]" 1
421 1 33 TRP HA 1 33 TRP HZ3 4.400 2.500 10.400 4.741 4.530 5.399 . 0 0 "[ . 1]" 1
422 1 33 TRP HA 1 34 ALA H 3.400 . 7.500 3.262 2.990 3.537 . 0 0 "[ . 1]" 1
423 1 33 TRP HA 1 34 ALA MB 4.800 2.800 10.800 4.195 4.075 4.556 . 0 0 "[ . 1]" 1
424 1 33 TRP HB2 1 33 TRP HD1 3.400 . 8.600 3.101 2.894 3.765 . 0 0 "[ . 1]" 1
425 1 33 TRP HB2 1 33 TRP HE3 3.300 . 8.300 3.738 2.541 4.030 . 0 0 "[ . 1]" 1
426 1 33 TRP HB2 1 34 ALA H 3.400 . 9.400 3.328 3.188 3.825 . 0 0 "[ . 1]" 1
427 1 33 TRP HB3 1 33 TRP HD1 2.600 . 6.400 2.662 2.425 2.806 . 0 0 "[ . 1]" 1
428 1 33 TRP HB3 1 33 TRP HE3 4.200 2.200 10.200 4.033 3.962 4.111 . 0 0 "[ . 1]" 1
429 1 33 TRP HB3 1 34 ALA H 2.200 . 5.300 2.210 1.984 3.330 . 0 0 "[ . 1]" 1
430 1 33 TRP HD1 1 34 ALA H 2.800 . 7.200 3.196 2.589 3.457 . 0 0 "[ . 1]" 1
431 1 33 TRP HD1 1 34 ALA MB 3.500 . 8.000 4.351 3.769 4.552 . 0 0 "[ . 1]" 1
432 1 33 TRP HD1 1 35 THR HA 6.000 6.000 12.000 5.035 4.514 5.995 1.486 7 8 "[ ***.*+*-*]" 1
433 1 33 TRP HE3 1 34 ALA MB 4.700 2.700 10.100 2.705 2.471 3.378 0.229 9 0 "[ . 1]" 1
434 1 33 TRP HE3 1 37 GLY H 6.100 4.100 12.100 6.073 6.003 6.131 . 0 0 "[ . 1]" 1
435 1 33 TRP HH2 1 33 TRP HZ3 2.400 . 5.300 2.491 2.459 2.509 . 0 0 "[ . 1]" 1
436 1 33 TRP HZ3 1 34 ALA MB 5.300 5.300 11.300 3.124 2.909 3.505 2.391 8 10 [****-**+**] 1
437 1 34 ALA H 1 34 ALA HA 2.900 . 6.800 2.955 2.904 2.989 . 0 0 "[ . 1]" 1
438 1 34 ALA H 1 34 ALA MB 2.600 . 5.900 2.532 2.288 2.766 . 0 0 "[ . 1]" 1
439 1 34 ALA HA 1 34 ALA MB 2.300 . 5.300 2.150 2.112 2.175 . 0 0 "[ . 1]" 1
440 1 34 ALA HA 1 35 THR H 3.200 . 7.300 3.214 2.327 3.602 . 0 0 "[ . 1]" 1
441 1 34 ALA MB 1 35 THR H 3.400 . 7.700 3.075 2.379 3.699 . 0 0 "[ . 1]" 1
442 1 35 THR H 1 35 THR HA 2.800 . 6.100 2.616 2.211 2.957 . 0 0 "[ . 1]" 1
443 1 35 THR H 1 35 THR MG 2.500 . 7.000 3.497 2.591 3.892 . 0 0 "[ . 1]" 1
444 1 35 THR H 1 36 GLY H 2.400 . 5.800 2.978 2.471 3.331 . 0 0 "[ . 1]" 1
445 1 35 THR HA 1 35 THR MG 2.900 . 7.400 2.360 2.154 3.270 . 0 0 "[ . 1]" 1
446 1 35 THR HA 1 36 GLY H 3.300 . 7.800 2.459 2.159 2.756 . 0 0 "[ . 1]" 1
447 1 35 THR HA 1 38 ASN H 6.000 4.100 12.000 5.573 4.436 6.207 . 0 0 "[ . 1]" 1
448 1 35 THR HB 1 35 THR MG 2.300 . 8.300 2.120 2.077 2.144 . 0 0 "[ . 1]" 1
449 1 35 THR MG 1 36 GLY H 3.800 . 9.600 4.352 3.992 4.549 . 0 0 "[ . 1]" 1
450 1 36 GLY H 1 36 GLY QA 2.600 . 6.100 2.336 2.119 2.568 . 0 0 "[ . 1]" 1
451 1 36 GLY H 1 37 GLY H 2.100 . 6.100 2.479 1.922 3.063 . 0 0 "[ . 1]" 1
452 1 36 GLY QA 1 37 GLY H 3.400 . 9.400 2.840 2.316 2.996 . 0 0 "[ . 1]" 1
453 1 36 GLY QA 1 39 ALA MB 6.800 6.800 12.800 4.556 3.509 5.506 3.291 6 10 [*-***+****] 1
454 1 37 GLY H 1 37 GLY HA2 2.700 . 7.200 2.443 2.298 2.904 . 0 0 "[ . 1]" 1
455 1 37 GLY H 1 37 GLY HA3 2.700 . 7.200 2.757 2.342 2.928 . 0 0 "[ . 1]" 1
456 1 37 GLY H 1 38 ASN H 2.400 . 6.700 2.808 2.556 3.222 . 0 0 "[ . 1]" 1
457 1 37 GLY HA2 1 38 ASN H 3.300 . 9.300 3.049 2.623 3.340 . 0 0 "[ . 1]" 1
458 1 37 GLY HA3 1 38 ASN H 3.100 . 9.100 3.452 3.129 3.583 . 0 0 "[ . 1]" 1
459 1 38 ASN H 1 38 ASN HA 2.800 . 7.100 2.834 2.300 2.950 . 0 0 "[ . 1]" 1
460 1 38 ASN H 1 38 ASN HB2 3.000 . 7.700 3.744 3.343 4.126 . 0 0 "[ . 1]" 1
461 1 38 ASN H 1 38 ASN HB3 3.000 . 7.800 3.243 3.043 3.605 . 0 0 "[ . 1]" 1
462 1 38 ASN H 1 39 ALA H 3.000 . 7.500 3.661 2.090 4.413 . 0 0 "[ . 1]" 1
463 1 38 ASN H 1 39 ALA MB 4.800 2.800 10.800 4.835 3.892 5.487 . 0 0 "[ . 1]" 1
464 1 38 ASN H 1 40 GLY H 4.500 2.500 10.500 4.858 3.303 5.895 . 0 0 "[ . 1]" 1
465 1 38 ASN HA 1 38 ASN HB2 2.700 . 6.200 2.449 2.268 2.576 . 0 0 "[ . 1]" 1
466 1 38 ASN HA 1 38 ASN HB3 2.600 . 6.700 2.797 2.490 3.080 . 0 0 "[ . 1]" 1
467 1 38 ASN HA 1 39 ALA H 3.100 . 7.600 2.690 2.194 3.582 . 0 0 "[ . 1]" 1
468 1 38 ASN HA 1 40 GLY H 4.400 2.400 9.600 4.116 3.428 5.108 . 0 0 "[ . 1]" 1
469 1 38 ASN HB2 1 38 ASN HD21 2.700 . 6.700 2.961 2.257 3.682 . 0 0 "[ . 1]" 1
470 1 38 ASN HB2 1 38 ASN HD22 3.700 . 9.300 3.804 3.508 4.111 . 0 0 "[ . 1]" 1
471 1 38 ASN HB2 1 39 ALA H 3.500 . 8.300 3.806 2.397 4.569 . 0 0 "[ . 1]" 1
472 1 38 ASN HB3 1 38 ASN HD21 3.000 . 7.600 2.898 2.187 3.642 . 0 0 "[ . 1]" 1
473 1 38 ASN HB3 1 38 ASN HD22 3.900 . 9.900 3.787 3.495 4.122 . 0 0 "[ . 1]" 1
474 1 38 ASN HB3 1 39 ALA H 3.500 . 9.300 3.916 3.280 4.602 . 0 0 "[ . 1]" 1
475 1 38 ASN HD21 1 39 ALA H 3.800 . 7.600 3.600 2.698 4.011 . 0 0 "[ . 1]" 1
476 1 39 ALA H 1 39 ALA HA 2.600 . 6.500 2.812 2.230 3.001 . 0 0 "[ . 1]" 1
477 1 39 ALA H 1 39 ALA MB 2.900 . 7.200 2.486 2.181 2.850 . 0 0 "[ . 1]" 1
478 1 39 ALA H 1 40 GLY H 2.800 . 6.800 2.471 1.874 3.388 . 0 0 "[ . 1]" 1
479 1 39 ALA HA 1 39 ALA MB 2.300 . 5.200 2.145 2.109 2.186 . 0 0 "[ . 1]" 1
480 1 39 ALA HA 1 40 GLY H 2.700 . 6.200 3.317 2.940 3.516 . 0 0 "[ . 1]" 1
481 1 39 ALA HA 1 41 TRP HE1 5.600 3.700 11.600 5.930 5.347 6.105 . 0 0 "[ . 1]" 1
482 1 39 ALA MB 1 40 GLY H 3.900 . 9.700 3.210 2.954 3.635 . 0 0 "[ . 1]" 1
483 1 40 GLY H 1 40 GLY HA2 2.900 . 6.800 2.282 2.248 2.316 . 0 0 "[ . 1]" 1
484 1 40 GLY H 1 40 GLY HA3 2.700 . 6.600 2.834 2.752 2.888 . 0 0 "[ . 1]" 1
485 1 40 GLY H 1 41 TRP H 2.800 . 7.700 3.037 2.914 3.180 . 0 0 "[ . 1]" 1
486 1 40 GLY H 1 41 TRP HE3 3.900 . 9.100 4.861 3.868 5.422 . 0 0 "[ . 1]" 1
487 1 40 GLY HA2 1 41 TRP H 2.700 . 8.100 3.346 2.943 3.501 . 0 0 "[ . 1]" 1
488 1 40 GLY HA3 1 41 TRP H 3.400 . 7.500 3.279 2.984 3.557 . 0 0 "[ . 1]" 1
489 1 41 TRP H 1 41 TRP HA 2.900 . 7.600 2.864 2.771 2.996 . 0 0 "[ . 1]" 1
490 1 41 TRP H 1 41 TRP HB2 3.700 . 8.700 3.605 3.485 3.852 . 0 0 "[ . 1]" 1
491 1 41 TRP H 1 41 TRP HB3 3.200 . 8.300 2.547 2.273 2.860 . 0 0 "[ . 1]" 1
492 1 41 TRP H 1 41 TRP HD1 3.400 . 8.300 4.467 4.226 4.590 . 0 0 "[ . 1]" 1
493 1 41 TRP H 1 41 TRP HE3 4.200 2.200 10.200 3.200 2.408 3.524 . 0 0 "[ . 1]" 1
494 1 41 TRP H 1 42 ASN H 4.100 2.100 9.900 2.560 2.020 2.870 0.080 3 0 "[ . 1]" 1
495 1 41 TRP HA 1 41 TRP HB2 2.500 . 6.300 2.363 2.204 2.497 . 0 0 "[ . 1]" 1
496 1 41 TRP HA 1 41 TRP HB3 2.400 . 6.900 2.475 2.361 2.631 . 0 0 "[ . 1]" 1
497 1 41 TRP HA 1 41 TRP HD1 4.200 2.200 9.400 4.193 3.756 4.533 . 0 0 "[ . 1]" 1
498 1 41 TRP HA 1 41 TRP HE3 4.500 2.500 10.500 4.716 4.112 5.035 . 0 0 "[ . 1]" 1
499 1 41 TRP HA 1 42 ASN H 2.800 . 6.600 3.416 3.329 3.516 . 0 0 "[ . 1]" 1
500 1 41 TRP HA 1 42 ASN HB2 4.800 2.800 10.800 6.093 5.658 6.282 . 0 0 "[ . 1]" 1
501 1 41 TRP HA 1 42 ASN HB3 4.800 2.800 10.800 5.361 4.821 6.724 . 0 0 "[ . 1]" 1
502 1 41 TRP HB2 1 41 TRP HD1 3.000 . 6.600 2.787 2.598 2.891 . 0 0 "[ . 1]" 1
503 1 41 TRP HB2 1 41 TRP HE3 3.800 . 7.600 3.899 3.821 3.946 . 0 0 "[ . 1]" 1
504 1 41 TRP HB2 1 42 ASN H 2.200 . 8.200 3.498 3.060 3.714 . 0 0 "[ . 1]" 1
505 1 41 TRP HB3 1 41 TRP HD1 3.900 3.900 9.900 3.849 3.730 3.902 0.170 9 0 "[ . 1]" 1
506 1 41 TRP HB3 1 41 TRP HE3 2.400 . 7.100 2.464 2.316 2.586 . 0 0 "[ . 1]" 1
507 1 41 TRP HB3 1 41 TRP HZ3 4.800 3.200 10.800 4.871 4.698 5.014 . 0 0 "[ . 1]" 1
508 1 41 TRP HB3 1 42 ASN H 3.400 . 7.500 3.607 3.394 3.825 . 0 0 "[ . 1]" 1
509 1 41 TRP HD1 1 42 ASN H 3.400 . 8.400 2.716 2.013 3.241 . 0 0 "[ . 1]" 1
510 1 41 TRP HD1 1 42 ASN HB2 4.900 3.000 10.900 4.353 2.526 5.267 0.474 10 0 "[ . 1]" 1
511 1 41 TRP HD1 1 42 ASN HB3 4.900 3.000 10.900 4.182 3.315 5.152 . 0 0 "[ . 1]" 1
512 1 41 TRP HD1 1 43 LYS HA 3.300 . 7.400 4.153 2.835 5.924 . 0 0 "[ . 1]" 1
513 1 41 TRP HD1 1 43 LYS HB2 . 5.000 10.000 5.780 4.638 6.231 0.362 9 0 "[ . 1]" 1
514 1 41 TRP HD1 1 43 LYS HB3 4.000 . 10.000 5.663 4.746 6.776 . 0 0 "[ . 1]" 1
515 1 41 TRP HD1 1 44 CYS H 4.400 2.400 10.000 3.771 2.012 4.955 0.388 9 0 "[ . 1]" 1
516 1 41 TRP HD1 1 44 CYS HA 6.000 6.000 12.000 5.398 4.673 5.730 1.327 9 3 "[ -* . +1]" 1
517 1 41 TRP HE3 1 42 ASN H 5.300 5.300 11.300 4.604 3.713 5.041 1.587 3 5 "[ *+ * *-]" 1
518 1 41 TRP HE3 1 43 LYS HD2 6.100 6.100 12.100 6.842 6.295 7.545 . 0 0 "[ . 1]" 1
519 1 41 TRP HE3 1 43 LYS HD3 6.100 6.100 12.100 6.989 6.391 7.841 . 0 0 "[ . 1]" 1
520 1 42 ASN H 1 42 ASN HA 2.800 . 6.400 2.736 2.602 2.917 . 0 0 "[ . 1]" 1
521 1 42 ASN H 1 42 ASN HB2 2.900 . 7.200 3.754 2.252 4.268 . 0 0 "[ . 1]" 1
522 1 42 ASN H 1 42 ASN HB3 2.900 . 7.200 3.700 3.313 4.009 . 0 0 "[ . 1]" 1
523 1 42 ASN H 1 42 ASN HD21 2.800 . 7.900 3.744 2.419 4.594 . 0 0 "[ . 1]" 1
524 1 42 ASN H 1 43 LYS H 3.200 . 7.000 2.125 1.669 3.252 . 0 0 "[ . 1]" 1
525 1 42 ASN HA 1 42 ASN HB2 2.200 . 5.500 2.581 2.352 3.061 . 0 0 "[ . 1]" 1
526 1 42 ASN HA 1 42 ASN HB3 2.200 . 5.500 2.525 2.405 2.993 . 0 0 "[ . 1]" 1
527 1 42 ASN HA 1 43 LYS H 2.800 . 5.800 3.095 2.903 3.237 . 0 0 "[ . 1]" 1
528 1 42 ASN HB2 1 42 ASN HD21 2.600 . 6.500 2.861 2.184 3.609 . 0 0 "[ . 1]" 1
529 1 42 ASN HB2 1 42 ASN HD22 3.400 . 9.400 3.787 3.522 4.109 . 0 0 "[ . 1]" 1
530 1 42 ASN HB2 1 43 LYS H 3.800 . 9.000 4.378 3.647 4.666 . 0 0 "[ . 1]" 1
531 1 42 ASN HB3 1 42 ASN HD21 2.600 . 6.500 3.093 2.291 3.657 . 0 0 "[ . 1]" 1
532 1 42 ASN HB3 1 42 ASN HD22 3.400 . 9.400 3.904 3.544 4.153 . 0 0 "[ . 1]" 1
533 1 42 ASN HB3 1 43 LYS H 3.800 . 9.000 4.564 3.734 4.841 . 0 0 "[ . 1]" 1
534 1 43 LYS H 1 43 LYS HA 2.800 . 6.100 2.493 2.219 2.911 . 0 0 "[ . 1]" 1
535 1 43 LYS H 1 43 LYS HB2 2.900 . 7.200 3.651 3.549 3.724 . 0 0 "[ . 1]" 1
536 1 43 LYS H 1 43 LYS HB3 2.900 . 7.200 2.911 2.391 4.096 . 0 0 "[ . 1]" 1
537 1 43 LYS H 1 43 LYS HG2 2.600 . 5.700 2.846 2.383 3.049 . 0 0 "[ . 1]" 1
538 1 43 LYS H 1 43 LYS HG3 3.900 . 9.700 4.015 3.633 4.454 . 0 0 "[ . 1]" 1
539 1 43 LYS H 1 44 CYS H 3.500 . 9.100 3.856 2.947 4.445 . 0 0 "[ . 1]" 1
540 1 43 LYS HA 1 43 LYS HB2 2.200 . 5.500 2.543 2.328 3.061 . 0 0 "[ . 1]" 1
541 1 43 LYS HA 1 43 LYS HB3 2.200 . 5.500 2.370 2.283 2.578 . 0 0 "[ . 1]" 1
542 1 43 LYS HA 1 43 LYS HG2 3.600 . 7.600 3.628 3.004 3.896 . 0 0 "[ . 1]" 1
543 1 43 LYS HA 1 43 LYS HG3 4.200 2.200 9.400 3.878 3.720 4.232 . 0 0 "[ . 1]" 1
544 1 43 LYS HA 1 44 CYS H 2.800 . 6.300 2.522 2.015 3.569 . 0 0 "[ . 1]" 1
545 1 43 LYS HB2 1 43 LYS HG2 2.500 . 5.600 2.823 2.456 3.071 . 0 0 "[ . 1]" 1
546 1 43 LYS HB2 1 43 LYS HG3 2.200 . 4.600 2.374 2.204 2.489 . 0 0 "[ . 1]" 1
547 1 43 LYS HB2 1 44 CYS H 3.100 . 8.700 3.321 2.682 3.999 . 0 0 "[ . 1]" 1
548 1 43 LYS HB2 1 44 CYS HA 4.600 2.600 9.800 4.457 2.864 5.227 . 0 0 "[ . 1]" 1
549 1 43 LYS HB3 1 43 LYS HG2 2.500 . 5.600 2.739 2.518 3.058 . 0 0 "[ . 1]" 1
550 1 43 LYS HB3 1 43 LYS HG3 2.200 . 4.600 2.819 2.380 3.056 . 0 0 "[ . 1]" 1
551 1 43 LYS HB3 1 44 CYS H 3.100 . 8.700 3.904 2.246 4.368 . 0 0 "[ . 1]" 1
552 1 43 LYS HG2 1 44 CYS H 3.500 . 8.100 4.353 1.981 5.222 . 0 0 "[ . 1]" 1
553 1 43 LYS HG2 1 44 CYS HA 4.200 4.200 10.200 5.342 3.861 6.019 0.339 3 0 "[ . 1]" 1
554 1 43 LYS HG3 1 44 CYS HA 4.900 2.900 10.700 5.007 4.920 5.076 . 0 0 "[ . 1]" 1
555 1 44 CYS H 1 44 CYS HA 2.700 . 7.000 2.715 2.160 2.908 . 0 0 "[ . 1]" 1
556 1 44 CYS H 1 44 CYS HB2 3.000 . 7.900 2.894 2.301 3.616 . 0 0 "[ . 1]" 1
557 1 44 CYS H 1 44 CYS HB3 3.700 . 9.700 3.320 2.355 3.937 . 0 0 "[ . 1]" 1
558 1 44 CYS HA 1 44 CYS HB2 3.000 . 7.700 2.883 2.449 3.080 . 0 0 "[ . 1]" 1
559 1 44 CYS HA 1 44 CYS HB3 2.500 . 6.300 2.546 2.380 3.029 . 0 0 "[ . 1]" 1
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