NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
586598 |
2mm8   |
19830 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2mm8
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 646
_Distance_constraint_stats_list.Viol_count 1161
_Distance_constraint_stats_list.Viol_total 4991.918
_Distance_constraint_stats_list.Viol_max 2.847
_Distance_constraint_stats_list.Viol_rms 0.6073
_Distance_constraint_stats_list.Viol_average_all_restraints 0.3091
_Distance_constraint_stats_list.Viol_average_violations_only 0.8599
_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 VAL 10.441 1.738 4 5 [**-+*]
1 5 ASN 11.420 2.520 2 5 [*+*-*]
1 6 GLU 11.720 2.520 2 5 [*+*-*]
1 7 ALA 6.322 1.738 4 3 "[ *-+.]"
1 8 ASN 15.594 2.380 3 5 [**+-*]
1 9 CYS 21.104 2.233 5 5 [*-**+]
1 10 LYS 29.237 2.380 3 5 [*-+**]
1 11 ALA 1.670 0.730 3 2 "[ + -]"
1 12 ALA 23.089 2.233 5 5 [*-**+]
1 13 MET 9.489 0.952 4 5 [*-*+*]
1 15 ILE 43.576 2.455 2 5 [-+***]
1 16 VAL 31.558 2.342 4 5 [***+-]
1 17 CYS 9.280 0.938 1 5 [+**-*]
1 18 ARG 45.884 2.455 2 5 [*+*-*]
1 19 ARG 27.797 2.093 1 5 [+-***]
1 20 GLU 17.899 2.054 3 5 [**+-*]
1 21 PHE 23.240 2.160 4 5 [***+*]
1 22 GLY 23.160 2.638 3 5 [**+*-]
1 23 HIS 42.277 2.638 3 5 [**+*-]
1 24 LYS 73.303 2.623 4 5 [***+-]
1 25 GLU 81.307 2.467 5 5 [*-**+]
1 26 GLU 89.946 2.568 1 5 [+****]
1 27 GLU 92.356 2.568 1 5 [+***-]
1 28 ASP 13.042 1.624 1 5 [+-***]
1 29 ALA 13.030 2.115 2 5 [*+***]
1 30 SER 26.927 2.270 1 5 [+-***]
1 31 GLU 28.936 2.270 1 5 [+***-]
1 32 GLY 9.675 2.103 5 5 [-***+]
1 33 VAL 0.000 0.000 . 0 "[ .]"
1 34 THR 22.315 2.577 5 5 [*-**+]
1 35 THR 33.167 2.577 5 5 [**-*+]
1 36 GLY 7.941 1.657 2 5 [*+*-*]
1 37 ASP 8.796 1.232 2 5 [*+-**]
1 39 ASP 18.139 2.376 5 5 [**-*+]
1 40 CYS 17.142 2.376 5 5 [****+]
1 42 PHE 1.295 0.874 3 1 "[ + .]"
1 43 THR 14.432 2.774 5 4 "[* -*+]"
1 44 LYS 38.836 2.774 5 5 [****+]
1 45 ALA 15.918 2.054 1 5 [+****]
1 46 ILE 0.125 0.125 5 0 "[ .]"
1 48 ARG 13.200 0.907 5 5 [***-+]
1 50 GLU 12.703 2.030 1 5 [+***-]
1 51 TYR 18.735 2.030 1 5 [+***-]
1 52 ALA 6.604 1.647 4 5 [*-*+*]
1 53 ASN 0.377 0.314 4 0 "[ .]"
1 54 LYS 10.822 1.647 4 5 [-**+*]
1 55 TYR 11.892 2.294 3 5 [-*+**]
1 56 GLY 11.744 2.294 3 5 [**+-*]
1 58 THR 7.887 0.862 2 5 [*+*-*]
1 59 ILE 19.702 2.847 5 5 [****+]
1 60 GLY 4.281 2.016 5 1 "[ +]"
1 63 ILE 63.093 2.544 5 5 [****+]
1 64 ARG 74.480 2.544 5 5 [-***+]
1 65 LEU 45.263 2.750 2 5 [*+***]
1 66 GLY 23.526 2.750 2 5 [-+***]
1 67 ASP 11.128 2.412 5 5 [-***+]
1 68 THR 0.400 0.213 5 0 "[ .]"
1 69 ASP 0.011 0.011 5 0 "[ .]"
1 70 LEU 2.534 0.851 2 3 "[ +*-.]"
1 71 ILE 20.747 2.134 4 5 [**-+*]
1 72 ALA 17.106 2.129 4 5 [*-*+*]
1 73 GLU 44.295 2.624 4 5 [**-+*]
1 74 ILE 59.117 2.847 5 5 [-***+]
1 75 GLU 72.850 2.662 2 5 [-+***]
1 76 LYS 59.790 2.662 2 5 [*+***]
1 78 PHE 3.676 0.984 3 3 "[- +*.]"
1 79 ALA 21.218 2.316 2 5 [-+***]
1 80 LEU 25.700 2.376 2 5 [*+-**]
1 81 TYR 24.874 2.709 2 5 [*+-**]
1 82 GLY 10.942 2.709 2 5 [-+***]
1 83 ASP 9.401 1.831 1 5 [+****]
1 84 GLU 24.602 2.088 3 5 [-*+**]
1 85 SER 17.896 2.088 3 5 [-*+**]
1 86 VAL 1.809 0.584 5 1 "[ +]"
1 87 PHE 16.558 2.291 5 5 [***-+]
1 88 GLY 25.542 2.291 5 5 [***-+]
1 89 GLY 11.175 2.046 3 5 [**+*-]
1 90 GLY 0.000 0.000 . 0 "[ .]"
1 91 LYS 0.288 0.110 1 0 "[ .]"
1 92 VAL 10.834 1.858 4 5 [*-*+*]
1 93 ILE 10.860 1.858 4 5 [*-*+*]
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 VAL H 1 4 VAL HB . . 2.400 3.722 3.623 3.818 1.418 4 5 [*-*+*] 1
2 1 4 VAL H 1 7 ALA H . . 5.500 6.001 4.557 7.238 1.738 4 2 "[ -+.]" 1
3 1 4 VAL HA 1 5 ASN HA . . 5.500 4.410 4.270 4.482 . 0 0 "[ .]" 1
4 1 4 VAL HA 1 5 ASN HB2 . . 5.500 4.541 4.287 4.720 . 0 0 "[ .]" 1
5 1 4 VAL HA 1 5 ASN HB3 . . 5.500 5.375 4.903 5.760 0.260 5 0 "[ .]" 1
6 1 5 ASN HA 1 6 GLU HA . . 5.500 4.632 4.570 4.709 . 0 0 "[ .]" 1
7 1 5 ASN HA 1 6 GLU QB . . 5.500 4.732 4.538 4.978 . 0 0 "[ .]" 1
8 1 5 ASN QB 1 6 GLU QB . . 1.560 3.552 3.014 4.080 2.520 2 5 [-+***] 1
9 1 5 ASN HB2 1 6 GLU H . . 5.500 3.046 2.202 3.870 . 0 0 "[ .]" 1
10 1 5 ASN HB2 1 6 GLU HA . . 5.500 5.484 4.909 6.032 0.532 2 2 "[ + -.]" 1
11 1 5 ASN HB3 1 6 GLU H . . 5.500 2.701 2.367 3.271 . 0 0 "[ .]" 1
12 1 5 ASN HB3 1 6 GLU HA . . 5.500 4.797 4.433 5.119 . 0 0 "[ .]" 1
13 1 6 GLU H 1 6 GLU QB . . 2.770 2.715 2.189 3.155 0.385 2 0 "[ .]" 1
14 1 6 GLU HA 1 6 GLU QB . . 2.400 2.247 2.126 2.333 . 0 0 "[ .]" 1
15 1 6 GLU HA 1 7 ALA HA . . 5.500 5.143 4.275 5.367 . 0 0 "[ .]" 1
16 1 6 GLU HA 1 7 ALA MB . . 4.470 4.398 4.288 4.477 0.007 3 0 "[ .]" 1
17 1 6 GLU QB 1 7 ALA H . . 3.530 2.600 2.179 3.373 . 0 0 "[ .]" 1
18 1 6 GLU QB 1 7 ALA HA . . 5.340 4.471 4.140 5.029 . 0 0 "[ .]" 1
19 1 6 GLU QB 1 7 ALA MB . . 6.520 4.429 4.078 4.720 . 0 0 "[ .]" 1
20 1 7 ALA H 1 7 ALA HA . . 2.400 2.211 2.180 2.285 . 0 0 "[ .]" 1
21 1 7 ALA HA 1 8 ASN HA . . 5.500 4.511 4.420 4.774 . 0 0 "[ .]" 1
22 1 7 ALA HA 1 8 ASN HB2 . . 5.500 4.408 4.291 4.545 . 0 0 "[ .]" 1
23 1 7 ALA HA 1 8 ASN HB3 . . 5.500 5.645 5.589 5.698 0.198 5 0 "[ .]" 1
24 1 7 ALA HA 1 9 CYS QB . . 6.380 6.190 5.014 7.027 0.647 3 1 "[ + .]" 1
25 1 7 ALA MB 1 8 ASN H . . 6.520 2.907 1.923 3.452 . 0 0 "[ .]" 1
26 1 7 ALA MB 1 8 ASN HA . . 6.520 4.268 3.835 4.577 . 0 0 "[ .]" 1
27 1 7 ALA MB 1 8 ASN HB2 . . 6.520 4.899 4.432 5.389 . 0 0 "[ .]" 1
28 1 7 ALA MB 1 8 ASN HB3 . . 6.520 5.621 5.001 6.034 . 0 0 "[ .]" 1
29 1 7 ALA MB 1 9 CYS H . . 4.260 4.180 3.524 5.367 1.107 2 1 "[ + .]" 1
30 1 8 ASN H 1 8 ASN QB . . 2.420 2.536 2.284 3.039 0.619 4 1 "[ +.]" 1
31 1 8 ASN H 1 9 CYS QB . . 3.500 4.764 4.273 5.575 2.075 3 5 [**+-*] 1
32 1 8 ASN H 1 10 LYS H . . 2.400 3.932 2.701 4.780 2.380 3 4 "[**+ -]" 1
33 1 8 ASN HA 1 9 CYS QB . . 6.380 5.525 5.474 5.561 . 0 0 "[ .]" 1
34 1 8 ASN QB 1 9 CYS H . . 3.380 2.356 1.919 2.839 . 0 0 "[ .]" 1
35 1 8 ASN HB2 1 9 CYS H . . 3.860 2.609 2.084 3.339 . 0 0 "[ .]" 1
36 1 8 ASN HB2 1 9 CYS HA . . 5.500 4.840 4.529 5.455 . 0 0 "[ .]" 1
37 1 8 ASN HB2 1 9 CYS QB . . 6.380 4.485 4.099 5.265 . 0 0 "[ .]" 1
38 1 8 ASN HB3 1 9 CYS H . . 3.860 2.887 2.244 3.919 0.059 5 0 "[ .]" 1
39 1 8 ASN HB3 1 9 CYS HA . . 5.500 4.207 4.045 4.696 . 0 0 "[ .]" 1
40 1 8 ASN HB3 1 9 CYS QB . . 6.380 4.559 4.286 5.252 . 0 0 "[ .]" 1
41 1 9 CYS H 1 12 ALA H . . 3.420 5.027 4.226 5.653 2.233 5 5 [-***+] 1
42 1 9 CYS H 1 12 ALA MB . . 6.520 4.463 3.264 5.340 . 0 0 "[ .]" 1
43 1 9 CYS HA 1 10 LYS QB . . 5.340 4.342 3.901 4.591 . 0 0 "[ .]" 1
44 1 9 CYS HA 1 10 LYS HD2 . . 5.500 4.740 4.282 5.074 . 0 0 "[ .]" 1
45 1 9 CYS HA 1 10 LYS HD3 . . 5.500 5.162 4.949 5.338 . 0 0 "[ .]" 1
46 1 9 CYS HA 1 10 LYS HE2 . . 5.500 3.120 2.668 4.043 . 0 0 "[ .]" 1
47 1 9 CYS HA 1 10 LYS HE3 . . 5.500 2.423 2.291 2.621 . 0 0 "[ .]" 1
48 1 9 CYS HA 1 10 LYS QG . . 5.500 4.088 3.644 4.698 . 0 0 "[ .]" 1
49 1 9 CYS QB 1 10 LYS H . . 3.280 3.744 3.439 3.953 0.673 3 2 "[ -+ .]" 1
50 1 9 CYS QB 1 10 LYS HA . . 4.830 5.147 4.923 5.354 0.524 2 1 "[ + .]" 1
51 1 9 CYS QB 1 10 LYS HB2 . . 6.380 5.935 4.665 6.293 . 0 0 "[ .]" 1
52 1 9 CYS QB 1 10 LYS HB3 . . 6.380 5.678 5.545 5.922 . 0 0 "[ .]" 1
53 1 9 CYS QB 1 10 LYS HD2 . . 6.380 5.851 5.519 6.088 . 0 0 "[ .]" 1
54 1 9 CYS QB 1 10 LYS HD3 . . 6.380 6.477 6.218 6.760 0.380 2 0 "[ .]" 1
55 1 9 CYS QB 1 10 LYS QE . . 6.160 3.824 3.483 4.238 . 0 0 "[ .]" 1
56 1 9 CYS QB 1 10 LYS QG . . 6.380 4.712 4.153 5.770 . 0 0 "[ .]" 1
57 1 9 CYS QB 1 11 ALA HA . . 6.380 5.508 4.466 5.852 . 0 0 "[ .]" 1
58 1 9 CYS QB 1 12 ALA HA . . 5.570 4.737 4.251 5.097 . 0 0 "[ .]" 1
59 1 10 LYS H 1 10 LYS QB . . 2.390 2.709 2.443 2.968 0.578 2 1 "[ + .]" 1
60 1 10 LYS H 1 10 LYS HD2 . . 5.500 4.887 3.784 5.397 . 0 0 "[ .]" 1
61 1 10 LYS H 1 10 LYS HD3 . . 5.500 4.521 4.236 4.756 . 0 0 "[ .]" 1
62 1 10 LYS H 1 10 LYS QE . . 2.390 2.466 1.872 2.921 0.531 4 1 "[ +.]" 1
63 1 10 LYS H 1 10 LYS QG . . 3.240 3.435 2.793 3.851 0.611 5 1 "[ +]" 1
64 1 10 LYS HA 1 10 LYS QB . . 2.310 2.176 2.102 2.415 0.105 2 0 "[ .]" 1
65 1 10 LYS HA 1 10 LYS HD2 . . 5.500 5.279 4.441 5.525 0.025 3 0 "[ .]" 1
66 1 10 LYS HA 1 10 LYS QD . . 4.750 4.387 4.061 4.484 . 0 0 "[ .]" 1
67 1 10 LYS HA 1 10 LYS HD3 . . 5.500 4.727 4.702 4.750 . 0 0 "[ .]" 1
68 1 10 LYS HA 1 10 LYS HE2 . . 5.500 3.982 3.757 4.204 . 0 0 "[ .]" 1
69 1 10 LYS HA 1 10 LYS QE . . 4.830 3.731 3.440 3.989 . 0 0 "[ .]" 1
70 1 10 LYS HA 1 10 LYS HE3 . . 5.500 4.634 3.744 4.960 . 0 0 "[ .]" 1
71 1 10 LYS QB 1 10 LYS QD . . 1.550 2.319 2.261 2.381 0.831 1 5 [+-***] 1
72 1 10 LYS QB 1 10 LYS QE . . 1.560 2.395 2.100 2.904 1.344 2 5 [-+***] 1
73 1 10 LYS HB2 1 10 LYS QG . . 2.400 2.228 2.141 2.548 0.148 2 0 "[ .]" 1
74 1 10 LYS HB3 1 10 LYS QG . . 2.400 2.480 2.094 2.581 0.181 1 0 "[ .]" 1
75 1 10 LYS QE 1 10 LYS QG . . 1.550 2.309 2.218 2.376 0.826 1 5 [+*-**] 1
76 1 10 LYS HE2 1 10 LYS QG . . 2.870 2.807 2.373 2.989 0.119 4 0 "[ .]" 1
77 1 10 LYS HE3 1 10 LYS QG . . 2.870 2.519 2.317 2.836 . 0 0 "[ .]" 1
78 1 10 LYS QG 1 11 ALA H . . 5.110 4.009 2.914 4.469 . 0 0 "[ .]" 1
79 1 11 ALA HA 1 12 ALA HA . . 5.500 4.709 4.453 5.004 . 0 0 "[ .]" 1
80 1 11 ALA HA 1 12 ALA MB . . 4.880 4.754 4.216 5.006 0.126 1 0 "[ .]" 1
81 1 11 ALA HA 1 15 ILE H . . 5.500 5.672 5.055 6.230 0.730 3 2 "[ + -]" 1
82 1 11 ALA MB 1 12 ALA H . . 6.520 3.328 2.696 3.730 . 0 0 "[ .]" 1
83 1 11 ALA MB 1 12 ALA HA . . 6.520 4.185 3.753 4.423 . 0 0 "[ .]" 1
84 1 11 ALA MB 1 12 ALA MB . . 4.440 4.217 3.903 4.428 . 0 0 "[ .]" 1
85 1 11 ALA MB 1 15 ILE H . . 6.520 5.471 4.449 6.464 . 0 0 "[ .]" 1
86 1 12 ALA H 1 12 ALA HA . . 2.400 2.879 2.693 2.986 0.586 5 3 "[ -* +]" 1
87 1 12 ALA H 1 12 ALA MB . . 3.420 2.294 2.176 2.495 . 0 0 "[ .]" 1
88 1 12 ALA H 1 13 MET H . . 2.400 2.598 2.155 3.197 0.797 1 2 "[+ -.]" 1
89 1 12 ALA H 1 15 ILE HB . . 5.500 4.766 3.379 5.886 0.386 1 0 "[ .]" 1
90 1 12 ALA H 1 15 ILE MG . . 6.520 5.433 4.313 6.149 . 0 0 "[ .]" 1
91 1 12 ALA HA 1 13 MET HA . . 4.350 4.802 4.622 4.935 0.585 3 2 "[ -+ .]" 1
92 1 12 ALA HA 1 13 MET QB . . 6.380 5.517 5.377 5.595 . 0 0 "[ .]" 1
93 1 12 ALA HA 1 13 MET HG2 . . 5.500 5.740 5.407 6.179 0.679 5 1 "[ +]" 1
94 1 12 ALA HA 1 13 MET HG3 . . 5.500 5.835 5.316 6.433 0.933 1 2 "[+- .]" 1
95 1 12 ALA HA 1 15 ILE H . . 2.400 3.436 2.866 3.726 1.326 5 4 "[-** +]" 1
96 1 12 ALA MB 1 13 MET H . . 6.520 2.839 2.615 3.394 . 0 0 "[ .]" 1
97 1 12 ALA MB 1 13 MET HA . . 6.520 3.946 3.693 4.308 . 0 0 "[ .]" 1
98 1 12 ALA MB 1 13 MET QB . . 7.400 4.306 3.977 4.883 . 0 0 "[ .]" 1
99 1 12 ALA MB 1 13 MET HG2 . . 6.520 4.420 4.000 4.691 . 0 0 "[ .]" 1
100 1 12 ALA MB 1 13 MET HG3 . . 6.520 4.733 3.145 5.472 . 0 0 "[ .]" 1
101 1 13 MET H 1 13 MET HG2 . . 5.500 2.762 2.114 3.673 . 0 0 "[ .]" 1
102 1 13 MET H 1 13 MET HG3 . . 5.500 2.930 2.157 3.344 . 0 0 "[ .]" 1
103 1 13 MET HA 1 15 ILE HB . . 5.040 5.564 5.129 5.992 0.952 4 3 "[-* +.]" 1
104 1 15 ILE H 1 15 ILE HB . . 2.770 2.544 2.318 2.782 0.012 5 0 "[ .]" 1
105 1 15 ILE H 1 16 VAL H . . 2.400 2.790 2.214 3.029 0.629 4 3 "[- +*]" 1
106 1 15 ILE H 1 17 CYS H . . 5.500 4.932 3.097 6.106 0.606 2 1 "[ + .]" 1
107 1 15 ILE H 1 18 ARG QB . . 2.900 4.550 3.763 5.355 2.455 2 5 [*+-**] 1
108 1 15 ILE HA 1 16 VAL H . . 3.300 3.571 3.551 3.592 0.292 3 0 "[ .]" 1
109 1 15 ILE HA 1 16 VAL HA . . 2.400 4.559 4.482 4.652 2.252 2 5 [-+***] 1
110 1 15 ILE HA 1 16 VAL HB . . 5.500 5.500 4.846 5.901 0.401 2 0 "[ .]" 1
111 1 15 ILE HA 1 16 VAL MG1 . . 6.520 5.854 5.228 6.101 . 0 0 "[ .]" 1
112 1 15 ILE HA 1 16 VAL MG2 . . 6.520 4.821 4.301 5.631 . 0 0 "[ .]" 1
113 1 15 ILE HB 1 16 VAL H . . 4.850 2.523 2.072 2.939 . 0 0 "[ .]" 1
114 1 15 ILE HB 1 16 VAL HA . . 5.380 4.962 4.700 5.304 . 0 0 "[ .]" 1
115 1 15 ILE HB 1 16 VAL HB . . 2.400 4.368 3.809 4.742 2.342 4 5 [**-+*] 1
116 1 15 ILE HB 1 16 VAL MG1 . . 6.520 4.978 3.818 5.910 . 0 0 "[ .]" 1
117 1 15 ILE HB 1 16 VAL MG2 . . 6.520 4.352 2.880 5.654 . 0 0 "[ .]" 1
118 1 16 VAL H 1 16 VAL HB . . 3.760 2.805 2.493 3.397 . 0 0 "[ .]" 1
119 1 16 VAL HA 1 17 CYS HA . . 5.500 4.544 4.290 4.691 . 0 0 "[ .]" 1
120 1 16 VAL HA 1 17 CYS HB2 . . 5.500 4.659 4.269 5.378 . 0 0 "[ .]" 1
121 1 16 VAL HA 1 17 CYS HB3 . . 5.500 5.582 5.062 6.054 0.554 5 1 "[ +]" 1
122 1 16 VAL HB 1 17 CYS H . . 5.500 3.337 2.283 4.281 . 0 0 "[ .]" 1
123 1 16 VAL HB 1 17 CYS HA . . 5.500 5.565 4.650 6.089 0.589 1 2 "[+ - .]" 1
124 1 16 VAL HB 1 17 CYS HB2 . . 5.500 4.851 3.926 5.523 0.023 1 0 "[ .]" 1
125 1 16 VAL HB 1 17 CYS HB3 . . 5.500 5.232 4.575 6.084 0.584 1 1 "[+ .]" 1
126 1 16 VAL QG 1 19 ARG H . . 6.420 7.059 6.705 7.857 1.437 4 2 "[ +-]" 1
127 1 17 CYS H 1 17 CYS HA . . 2.870 2.770 2.203 2.952 0.082 4 0 "[ .]" 1
128 1 17 CYS H 1 18 ARG H . . 3.170 3.555 2.916 4.033 0.863 5 2 "[ - +]" 1
129 1 17 CYS HA 1 18 ARG HA . . 5.500 4.671 4.474 5.309 . 0 0 "[ .]" 1
130 1 17 CYS HA 1 18 ARG QB . . 4.070 4.675 4.299 5.008 0.938 1 4 [+**-.] 1
131 1 17 CYS HA 1 18 ARG QD . . 5.500 4.657 3.276 5.275 . 0 0 "[ .]" 1
132 1 17 CYS HA 1 18 ARG QG . . 5.500 4.657 4.239 5.124 . 0 0 "[ .]" 1
133 1 18 ARG H 1 18 ARG QB . . 2.390 2.776 2.276 3.438 1.048 2 1 "[ + .]" 1
134 1 18 ARG H 1 18 ARG QD . . 3.810 3.296 2.749 4.248 0.438 4 0 "[ .]" 1
135 1 18 ARG H 1 18 ARG QG . . 2.390 2.966 2.428 3.518 1.128 1 3 "[+- *.]" 1
136 1 18 ARG HA 1 18 ARG QB . . 2.310 2.313 2.075 2.425 0.115 5 0 "[ .]" 1
137 1 18 ARG HA 1 18 ARG QG . . 2.390 2.786 2.352 3.574 1.184 3 2 "[ +-.]" 1
138 1 18 ARG HA 1 19 ARG H . . 2.400 2.109 1.975 2.184 . 0 0 "[ .]" 1
139 1 18 ARG HA 1 19 ARG HA . . 2.400 4.411 4.334 4.493 2.093 1 5 [+-***] 1
140 1 18 ARG HA 1 19 ARG QB . . 5.910 4.477 4.004 4.784 . 0 0 "[ .]" 1
141 1 18 ARG QB 1 18 ARG QD . . 1.550 2.253 2.125 2.346 0.796 3 5 [**+*-] 1
142 1 18 ARG QB 1 19 ARG H . . 2.450 3.057 2.793 3.699 1.249 5 2 "[ - +]" 1
143 1 18 ARG QB 1 19 ARG HA . . 2.390 3.941 3.424 4.291 1.901 5 5 [***-+] 1
144 1 18 ARG QB 1 19 ARG QB . . 4.870 4.860 4.768 4.990 0.120 2 0 "[ .]" 1
145 1 18 ARG HB2 1 18 ARG QG . . 2.400 2.391 2.164 2.550 0.150 1 0 "[ .]" 1
146 1 18 ARG HB3 1 18 ARG QG . . 2.400 2.208 2.135 2.350 . 0 0 "[ .]" 1
147 1 19 ARG HA 1 20 GLU HA . . 5.500 4.588 4.216 4.882 . 0 0 "[ .]" 1
148 1 19 ARG HA 1 20 GLU HB2 . . 5.500 4.735 3.979 5.544 0.044 4 0 "[ .]" 1
149 1 19 ARG HA 1 20 GLU HB3 . . 5.500 5.763 5.338 6.363 0.863 4 1 "[ +.]" 1
150 1 19 ARG QB 1 20 GLU H . . 6.380 2.500 1.763 3.235 . 0 0 "[ .]" 1
151 1 19 ARG QB 1 20 GLU HA . . 6.380 4.441 4.064 4.949 . 0 0 "[ .]" 1
152 1 19 ARG QB 1 20 GLU QB . . 3.240 3.594 2.916 4.081 0.841 5 2 "[ -+]" 1
153 1 20 GLU H 1 20 GLU HA . . 2.400 2.522 2.208 2.990 0.590 4 1 "[ +.]" 1
154 1 20 GLU H 1 20 GLU QB . . 3.110 2.947 2.712 3.401 0.291 5 0 "[ .]" 1
155 1 20 GLU HA 1 20 GLU QB . . 2.310 2.466 2.332 2.582 0.272 2 0 "[ .]" 1
156 1 20 GLU HA 1 21 PHE HA . . 4.690 4.546 4.342 4.765 0.075 4 0 "[ .]" 1
157 1 20 GLU HA 1 21 PHE HB2 . . 5.500 4.882 4.655 5.353 . 0 0 "[ .]" 1
158 1 20 GLU HA 1 21 PHE HB3 . . 5.500 5.811 5.399 6.466 0.966 1 2 "[+ -.]" 1
159 1 20 GLU QB 1 21 PHE QB . . 1.560 3.416 3.090 3.614 2.054 3 5 [**+-*] 1
160 1 20 GLU HB2 1 21 PHE H . . 5.500 3.385 2.325 4.115 . 0 0 "[ .]" 1
161 1 20 GLU HB2 1 21 PHE HA . . 5.500 5.593 4.899 6.184 0.684 3 1 "[ + .]" 1
162 1 20 GLU HB3 1 21 PHE H . . 5.500 2.680 1.951 3.369 . 0 0 "[ .]" 1
163 1 20 GLU HB3 1 21 PHE HA . . 5.500 4.679 4.225 5.083 . 0 0 "[ .]" 1
164 1 21 PHE HA 1 22 GLY QA . . 4.200 4.336 4.174 4.530 0.330 2 0 "[ .]" 1
165 1 21 PHE QB 1 22 GLY QA . . 1.560 3.636 3.560 3.720 2.160 4 5 [***+-] 1
166 1 21 PHE HB2 1 22 GLY H . . 5.500 3.481 2.802 3.905 . 0 0 "[ .]" 1
167 1 21 PHE HB3 1 22 GLY H . . 5.500 2.237 1.887 2.541 . 0 0 "[ .]" 1
168 1 22 GLY QA 1 23 HIS H . . 2.470 2.354 2.079 2.860 0.390 3 0 "[ .]" 1
169 1 22 GLY QA 1 23 HIS QB . . 1.560 3.897 3.661 4.198 2.638 3 5 [*-+**] 1
170 1 22 GLY HA2 1 23 HIS HA . . 5.500 4.664 4.312 5.037 . 0 0 "[ .]" 1
171 1 22 GLY HA3 1 23 HIS HA . . 5.500 4.670 4.273 5.276 . 0 0 "[ .]" 1
172 1 23 HIS HA 1 24 LYS HA . . 3.700 4.615 4.556 4.640 0.940 3 5 [**+-*] 1
173 1 23 HIS HA 1 24 LYS QB . . 5.500 5.418 5.363 5.512 0.012 1 0 "[ .]" 1
174 1 23 HIS HA 1 24 LYS HD2 . . 5.500 5.688 5.291 5.961 0.461 4 0 "[ .]" 1
175 1 23 HIS HA 1 24 LYS HD3 . . 5.500 4.023 3.666 4.288 . 0 0 "[ .]" 1
176 1 23 HIS HA 1 24 LYS QE . . 5.500 4.270 4.163 4.511 . 0 0 "[ .]" 1
177 1 23 HIS HA 1 24 LYS QG . . 6.380 5.439 5.217 5.650 . 0 0 "[ .]" 1
178 1 23 HIS QB 1 24 LYS H . . 2.720 2.630 2.157 2.996 0.276 4 0 "[ .]" 1
179 1 23 HIS QB 1 24 LYS HA . . 3.410 4.353 4.074 4.528 1.118 2 5 [-+***] 1
180 1 23 HIS QB 1 24 LYS QB . . 1.560 3.882 3.644 4.183 2.623 4 5 [***+-] 1
181 1 23 HIS QB 1 24 LYS QD . . 1.550 2.554 2.210 2.839 1.289 5 5 [-***+] 1
182 1 23 HIS QB 1 24 LYS QE . . 1.530 2.061 1.967 2.191 0.661 4 3 "[ * +-]" 1
183 1 23 HIS QB 1 24 LYS QG . . 4.920 4.219 3.980 4.338 . 0 0 "[ .]" 1
184 1 24 LYS H 1 24 LYS QB . . 3.620 2.659 2.564 2.831 . 0 0 "[ .]" 1
185 1 24 LYS H 1 24 LYS QD . . 3.380 3.399 3.142 3.618 0.238 2 0 "[ .]" 1
186 1 24 LYS H 1 24 LYS QE . . 3.290 2.520 2.132 2.924 . 0 0 "[ .]" 1
187 1 24 LYS H 1 25 GLU H . . 2.400 2.688 2.250 3.155 0.755 4 2 "[ - +.]" 1
188 1 24 LYS HA 1 24 LYS QD . . 2.390 3.141 3.021 3.391 1.001 2 5 [*+*-*] 1
189 1 24 LYS HA 1 24 LYS QE . . 4.090 3.888 3.753 4.019 . 0 0 "[ .]" 1
190 1 24 LYS HA 1 25 GLU HA . . 2.400 4.619 4.489 4.702 2.302 1 5 [+**-*] 1
191 1 24 LYS HA 1 25 GLU QB . . 5.500 5.122 4.918 5.341 . 0 0 "[ .]" 1
192 1 24 LYS HA 1 25 GLU HG2 . . 5.500 4.701 4.040 5.175 . 0 0 "[ .]" 1
193 1 24 LYS HA 1 25 GLU HG3 . . 5.500 4.825 3.943 5.942 0.442 1 0 "[ .]" 1
194 1 24 LYS QB 1 24 LYS QD . . 1.550 2.958 2.933 2.994 1.444 4 5 [***+-] 1
195 1 24 LYS QB 1 24 LYS QE . . 1.560 2.178 2.078 2.309 0.749 4 5 [*-*+*] 1
196 1 24 LYS QB 1 25 GLU H . . 2.390 2.158 1.969 2.358 . 0 0 "[ .]" 1
197 1 24 LYS QB 1 25 GLU HA . . 5.500 4.188 4.023 4.289 . 0 0 "[ .]" 1
198 1 24 LYS QB 1 25 GLU QB . . 1.550 3.400 3.155 3.690 2.140 2 5 [-+***] 1
199 1 24 LYS QB 1 25 GLU QG . . 1.550 2.792 2.536 3.251 1.701 1 5 [+**-*] 1
200 1 25 GLU H 1 25 GLU QB . . 2.390 2.596 2.405 2.696 0.306 3 0 "[ .]" 1
201 1 25 GLU H 1 25 GLU QG . . 2.390 3.193 2.878 3.657 1.267 1 4 "[+-* *]" 1
202 1 25 GLU H 1 26 GLU H . . 5.500 3.342 2.559 4.018 . 0 0 "[ .]" 1
203 1 25 GLU HA 1 25 GLU QB . . 2.310 2.411 2.334 2.516 0.206 1 0 "[ .]" 1
204 1 25 GLU HA 1 25 GLU QG . . 2.390 2.482 2.276 2.861 0.471 5 0 "[ .]" 1
205 1 25 GLU HA 1 27 GLU H . . 3.730 5.471 4.671 6.130 2.400 1 5 [+***-] 1
206 1 25 GLU QB 1 25 GLU HG2 . . 2.400 2.426 2.343 2.485 0.085 5 0 "[ .]" 1
207 1 25 GLU QB 1 25 GLU HG3 . . 2.400 2.278 2.122 2.420 0.020 4 0 "[ .]" 1
208 1 25 GLU QB 1 26 GLU H . . 2.390 2.369 1.989 3.459 1.069 5 1 "[ +]" 1
209 1 25 GLU QB 1 26 GLU HA . . 2.390 4.249 4.016 4.857 2.467 5 5 [**-*+] 1
210 1 25 GLU QB 1 26 GLU QB . . 1.530 3.818 3.571 3.977 2.447 3 5 [-*+**] 1
211 1 25 GLU QB 1 26 GLU QG . . 1.530 2.915 2.425 3.329 1.799 2 5 [-+***] 1
212 1 25 GLU QB 1 27 GLU H . . 2.390 4.127 3.890 4.333 1.943 1 5 [+**-*] 1
213 1 26 GLU H 1 26 GLU QB . . 2.390 2.709 2.408 3.435 1.045 5 1 "[ +]" 1
214 1 26 GLU H 1 26 GLU QG . . 2.720 2.583 2.237 2.953 0.233 5 0 "[ .]" 1
215 1 26 GLU HA 1 26 GLU QB . . 2.310 2.357 2.274 2.407 0.097 2 0 "[ .]" 1
216 1 26 GLU HA 1 27 GLU H . . 3.270 3.550 3.506 3.587 0.317 1 0 "[ .]" 1
217 1 26 GLU HA 1 27 GLU HA . . 2.400 4.755 4.646 4.878 2.478 2 5 [-+***] 1
218 1 26 GLU HA 1 27 GLU QB . . 2.330 4.794 4.682 4.875 2.545 2 5 [*+*-*] 1
219 1 26 GLU HA 1 27 GLU QG . . 2.390 4.767 4.599 4.958 2.568 1 5 [+-***] 1
220 1 26 GLU QB 1 27 GLU H . . 2.390 2.267 2.181 2.380 . 0 0 "[ .]" 1
221 1 26 GLU QB 1 27 GLU HA . . 2.400 4.537 4.459 4.606 2.206 3 5 [**+-*] 1
222 1 26 GLU QB 1 27 GLU QB . . 1.530 3.698 3.484 3.797 2.267 3 5 [*-+**] 1
223 1 27 GLU H 1 27 GLU HA . . 2.710 2.824 2.759 2.880 0.170 1 0 "[ .]" 1
224 1 27 GLU H 1 27 GLU QB . . 2.390 3.038 2.971 3.111 0.721 4 5 [-**+*] 1
225 1 27 GLU H 1 27 GLU HG2 . . 5.500 4.364 4.289 4.482 . 0 0 "[ .]" 1
226 1 27 GLU H 1 27 GLU HG3 . . 5.500 5.148 4.980 5.251 . 0 0 "[ .]" 1
227 1 27 GLU HA 1 27 GLU QB . . 2.310 2.559 2.534 2.578 0.268 4 0 "[ .]" 1
228 1 27 GLU HA 1 27 GLU QG . . 2.400 2.541 2.337 2.863 0.463 2 0 "[ .]" 1
229 1 27 GLU HA 1 28 ASP HA . . 4.170 4.731 4.645 4.846 0.676 2 4 "[ +*-*]" 1
230 1 27 GLU HA 1 28 ASP HB2 . . 5.500 5.187 4.484 6.020 0.520 5 1 "[ +]" 1
231 1 27 GLU HA 1 28 ASP HB3 . . 5.500 5.297 4.809 5.661 0.161 3 0 "[ .]" 1
232 1 27 GLU QB 1 27 GLU HG2 . . 2.400 2.444 2.395 2.543 0.143 3 0 "[ .]" 1
233 1 27 GLU QB 1 27 GLU HG3 . . 2.400 2.150 2.138 2.164 . 0 0 "[ .]" 1
234 1 27 GLU QB 1 28 ASP H . . 4.310 2.327 2.194 2.510 . 0 0 "[ .]" 1
235 1 27 GLU QB 1 28 ASP HA . . 5.500 4.075 3.959 4.251 . 0 0 "[ .]" 1
236 1 27 GLU QB 1 28 ASP QB . . 1.560 2.835 2.329 3.184 1.624 1 5 [+-***] 1
237 1 28 ASP HA 1 29 ALA HA . . 5.000 4.495 4.364 4.611 . 0 0 "[ .]" 1
238 1 28 ASP HA 1 29 ALA MB . . 6.520 4.101 4.015 4.232 . 0 0 "[ .]" 1
239 1 28 ASP QB 1 29 ALA H . . 3.380 3.527 2.543 4.019 0.639 2 2 "[ + -.]" 1
240 1 28 ASP HB2 1 29 ALA HA . . 5.500 5.626 4.667 6.015 0.515 2 1 "[ + .]" 1
241 1 28 ASP HB2 1 29 ALA MB . . 6.520 5.250 4.629 5.681 . 0 0 "[ .]" 1
242 1 28 ASP HB3 1 29 ALA HA . . 5.500 5.224 4.949 5.442 . 0 0 "[ .]" 1
243 1 28 ASP HB3 1 29 ALA MB . . 6.520 4.813 3.675 5.607 . 0 0 "[ .]" 1
244 1 29 ALA HA 1 30 SER HA . . 2.560 4.553 4.479 4.675 2.115 2 5 [*+*-*] 1
245 1 29 ALA HA 1 30 SER QB . . 5.420 4.953 4.509 5.381 . 0 0 "[ .]" 1
246 1 29 ALA MB 1 30 SER H . . 6.520 3.631 3.173 3.813 . 0 0 "[ .]" 1
247 1 29 ALA MB 1 30 SER HA . . 6.520 4.307 4.012 4.429 . 0 0 "[ .]" 1
248 1 29 ALA MB 1 30 SER QB . . 7.400 4.189 3.753 4.912 . 0 0 "[ .]" 1
249 1 30 SER H 1 31 GLU H . . 2.400 2.520 1.960 3.191 0.791 3 2 "[ -+ .]" 1
250 1 30 SER HA 1 31 GLU HA . . 2.430 4.462 4.185 4.700 2.270 1 5 [+*-**] 1
251 1 30 SER HA 1 31 GLU QB . . 3.810 4.750 4.612 4.903 1.093 1 5 [+-***] 1
252 1 30 SER HA 1 31 GLU QG . . 5.500 5.315 4.751 5.990 0.490 5 0 "[ .]" 1
253 1 31 GLU H 1 31 GLU QB . . 2.730 2.694 2.448 2.990 0.260 3 0 "[ .]" 1
254 1 31 GLU H 1 31 GLU QG . . 3.730 4.046 3.594 4.264 0.534 5 1 "[ +]" 1
255 1 31 GLU HA 1 31 GLU QG . . 2.420 2.356 2.252 2.462 0.042 1 0 "[ .]" 1
256 1 31 GLU HA 1 32 GLY HA2 . . 5.500 4.775 4.580 5.096 . 0 0 "[ .]" 1
257 1 31 GLU HA 1 32 GLY HA3 . . 5.500 4.668 4.589 4.790 . 0 0 "[ .]" 1
258 1 31 GLU QB 1 32 GLY QA . . 1.560 3.495 3.309 3.663 2.103 5 5 [-***+] 1
259 1 31 GLU HB2 1 31 GLU QG . . 2.400 2.171 2.122 2.205 . 0 0 "[ .]" 1
260 1 31 GLU HB2 1 32 GLY H . . 5.500 3.787 3.552 4.011 . 0 0 "[ .]" 1
261 1 31 GLU HB3 1 31 GLU QG . . 2.400 2.456 2.401 2.549 0.149 5 0 "[ .]" 1
262 1 31 GLU HB3 1 32 GLY H . . 5.500 2.480 2.290 2.819 . 0 0 "[ .]" 1
263 1 32 GLY H 1 33 VAL H . . 5.500 3.124 2.423 4.611 . 0 0 "[ .]" 1
264 1 34 THR H 1 34 THR HB . . 3.640 3.714 3.291 3.991 0.351 1 0 "[ .]" 1
265 1 34 THR H 1 35 THR H . . 5.500 4.458 4.257 4.644 . 0 0 "[ .]" 1
266 1 34 THR HA 1 35 THR H . . 2.400 2.333 2.213 2.620 0.220 5 0 "[ .]" 1
267 1 34 THR HA 1 35 THR HA . . 2.400 4.516 4.412 4.659 2.259 5 5 [***-+] 1
268 1 34 THR HA 1 35 THR HB . . 2.400 4.476 4.153 4.977 2.577 5 5 [*-**+] 1
269 1 34 THR HA 1 35 THR MG . . 6.520 4.752 3.951 5.472 . 0 0 "[ .]" 1
270 1 34 THR HB 1 35 THR H . . 5.500 2.895 2.471 3.622 . 0 0 "[ .]" 1
271 1 34 THR HB 1 35 THR HA . . 5.500 4.261 3.894 4.634 . 0 0 "[ .]" 1
272 1 34 THR HB 1 35 THR HB . . 5.500 5.299 4.703 5.785 0.285 2 0 "[ .]" 1
273 1 34 THR HB 1 35 THR MG . . 6.520 5.238 4.937 5.716 . 0 0 "[ .]" 1
274 1 35 THR H 1 35 THR HB . . 2.400 2.807 2.360 3.567 1.167 5 2 "[ - +]" 1
275 1 35 THR HA 1 35 THR HB . . 2.400 2.720 2.378 3.031 0.631 4 2 "[- +.]" 1
276 1 35 THR HA 1 36 GLY QA . . 2.400 3.988 3.938 4.057 1.657 2 5 [*+*-*] 1
277 1 35 THR HB 1 36 GLY H . . 5.500 4.168 3.973 4.369 . 0 0 "[ .]" 1
278 1 35 THR HB 1 36 GLY QA . . 5.500 5.130 4.755 5.363 . 0 0 "[ .]" 1
279 1 37 ASP H 1 40 CYS H . . 5.500 5.773 5.287 6.328 0.828 2 2 "[ + -]" 1
280 1 37 ASP HA 1 40 CYS HA . . 5.500 6.295 5.525 6.732 1.232 2 4 "[*+- *]" 1
281 1 37 ASP QB 1 39 ASP HA . . 5.140 5.764 5.453 6.179 1.039 4 3 "[* -+.]" 1
282 1 39 ASP H 1 39 ASP QB . . 3.010 2.383 2.212 2.474 . 0 0 "[ .]" 1
283 1 39 ASP H 1 40 CYS H . . 5.500 2.419 2.106 2.928 . 0 0 "[ .]" 1
284 1 39 ASP H 1 43 THR MG . . 6.520 7.230 6.951 7.501 0.981 4 4 "[* -+*]" 1
285 1 39 ASP HA 1 40 CYS H . . 3.330 3.288 2.832 3.528 0.198 5 0 "[ .]" 1
286 1 39 ASP HA 1 40 CYS HA . . 2.400 4.623 4.483 4.776 2.376 5 5 [*-**+] 1
287 1 39 ASP HA 1 40 CYS QB . . 6.380 5.233 4.728 5.460 . 0 0 "[ .]" 1
288 1 39 ASP HB2 1 40 CYS H . . 5.500 3.607 3.079 4.280 . 0 0 "[ .]" 1
289 1 39 ASP HB2 1 40 CYS HA . . 5.500 5.027 4.801 5.267 . 0 0 "[ .]" 1
290 1 39 ASP HB2 1 40 CYS QB . . 6.380 4.658 4.493 4.923 . 0 0 "[ .]" 1
291 1 39 ASP HB3 1 40 CYS H . . 5.500 4.170 3.830 4.523 . 0 0 "[ .]" 1
292 1 39 ASP HB3 1 40 CYS HA . . 5.500 4.784 4.544 5.122 . 0 0 "[ .]" 1
293 1 39 ASP HB3 1 40 CYS QB . . 6.380 5.263 4.987 5.526 . 0 0 "[ .]" 1
294 1 40 CYS QB 1 43 THR H . . 6.380 4.328 3.651 6.163 . 0 0 "[ .]" 1
295 1 42 PHE H 1 43 THR H . . 2.400 2.320 1.967 2.679 0.279 5 0 "[ .]" 1
296 1 42 PHE HA 1 43 THR HA . . 5.500 4.871 4.693 5.348 . 0 0 "[ .]" 1
297 1 42 PHE HA 1 43 THR HB . . 5.500 5.507 5.135 6.374 0.874 3 1 "[ + .]" 1
298 1 42 PHE HA 1 43 THR MG . . 6.520 5.596 4.508 6.038 . 0 0 "[ .]" 1
299 1 42 PHE QB 1 43 THR H . . 4.290 3.800 2.859 4.113 . 0 0 "[ .]" 1
300 1 43 THR HA 1 43 THR HB . . 2.990 2.874 2.321 3.032 0.042 1 0 "[ .]" 1
301 1 43 THR HA 1 44 LYS HA . . 5.500 4.698 4.345 5.398 . 0 0 "[ .]" 1
302 1 43 THR HA 1 44 LYS HB2 . . 5.500 5.345 4.674 5.794 0.294 5 0 "[ .]" 1
303 1 43 THR HA 1 44 LYS HB3 . . 5.500 5.065 4.367 6.238 0.738 1 1 "[+ .]" 1
304 1 43 THR HA 1 44 LYS HD2 . . 5.500 5.078 4.354 5.801 0.301 1 0 "[ .]" 1
305 1 43 THR HA 1 44 LYS HD3 . . 5.500 4.749 2.808 5.736 0.236 4 0 "[ .]" 1
306 1 43 THR HA 1 44 LYS QE . . 3.050 3.797 2.596 5.824 2.774 5 3 "[* - +]" 1
307 1 43 THR HA 1 44 LYS QG . . 5.500 4.495 3.959 5.659 0.159 1 0 "[ .]" 1
308 1 43 THR HB 1 44 LYS H . . 2.560 2.994 1.945 4.041 1.481 5 2 "[ -+]" 1
309 1 44 LYS H 1 44 LYS QB . . 3.490 2.982 2.612 3.485 . 0 0 "[ .]" 1
310 1 44 LYS H 1 44 LYS QD . . 2.450 3.241 2.652 4.358 1.908 2 2 "[ + -.]" 1
311 1 44 LYS H 1 44 LYS HE2 . . 5.500 3.770 2.315 4.824 . 0 0 "[ .]" 1
312 1 44 LYS H 1 44 LYS HE3 . . 5.500 3.870 2.798 5.257 . 0 0 "[ .]" 1
313 1 44 LYS HA 1 44 LYS HB2 . . 2.960 2.687 2.403 3.055 0.095 3 0 "[ .]" 1
314 1 44 LYS HA 1 44 LYS HB3 . . 2.960 2.423 2.363 2.456 . 0 0 "[ .]" 1
315 1 44 LYS HA 1 44 LYS QD . . 4.380 4.032 3.359 4.563 0.183 2 0 "[ .]" 1
316 1 44 LYS HA 1 44 LYS HE2 . . 5.500 4.480 3.792 5.625 0.125 3 0 "[ .]" 1
317 1 44 LYS HA 1 44 LYS QE . . 4.700 4.083 3.699 4.421 . 0 0 "[ .]" 1
318 1 44 LYS HA 1 44 LYS HE3 . . 5.500 5.049 4.546 5.735 0.235 5 0 "[ .]" 1
319 1 44 LYS HA 1 45 ALA HA . . 2.400 4.345 4.249 4.454 2.054 1 5 [+*-**] 1
320 1 44 LYS HA 1 45 ALA MB . . 6.210 4.219 4.065 4.375 . 0 0 "[ .]" 1
321 1 44 LYS QB 1 44 LYS QD . . 1.550 2.560 2.318 2.906 1.356 1 5 [+***-] 1
322 1 44 LYS QB 1 44 LYS QE . . 1.560 2.052 2.010 2.197 0.637 5 1 "[ +]" 1
323 1 44 LYS QB 1 45 ALA H . . 2.390 2.193 1.852 2.666 0.276 5 0 "[ .]" 1
324 1 44 LYS QB 1 45 ALA HA . . 3.650 4.474 4.301 4.654 1.004 2 5 [-+***] 1
325 1 44 LYS HB2 1 45 ALA MB . . 6.520 3.971 3.489 4.777 . 0 0 "[ .]" 1
326 1 44 LYS HB3 1 45 ALA MB . . 6.520 4.437 3.428 5.220 . 0 0 "[ .]" 1
327 1 44 LYS HD2 1 44 LYS HE2 . . 2.680 2.859 2.500 3.054 0.374 2 0 "[ .]" 1
328 1 44 LYS HD2 1 44 LYS HE3 . . 2.680 2.540 2.276 3.049 0.369 3 0 "[ .]" 1
329 1 44 LYS HD3 1 44 LYS HE2 . . 2.680 2.608 2.400 3.038 0.358 5 0 "[ .]" 1
330 1 44 LYS HD3 1 44 LYS HE3 . . 2.680 2.860 2.489 3.066 0.386 1 0 "[ .]" 1
331 1 45 ALA H 1 45 ALA HA . . 2.400 2.699 2.226 2.852 0.452 1 0 "[ .]" 1
332 1 45 ALA HA 1 46 ILE HA . . 5.500 4.410 4.221 4.519 . 0 0 "[ .]" 1
333 1 45 ALA HA 1 46 ILE HB . . 5.500 5.062 4.729 5.625 0.125 5 0 "[ .]" 1
334 1 45 ALA HA 1 46 ILE MG . . 6.520 5.633 5.465 5.827 . 0 0 "[ .]" 1
335 1 45 ALA MB 1 46 ILE H . . 6.490 2.974 2.390 3.738 . 0 0 "[ .]" 1
336 1 45 ALA MB 1 46 ILE HA . . 6.520 4.313 4.071 4.459 . 0 0 "[ .]" 1
337 1 45 ALA MB 1 46 ILE HB . . 6.520 4.902 3.987 5.665 . 0 0 "[ .]" 1
338 1 45 ALA MB 1 46 ILE MG . . 7.540 5.219 4.953 5.615 . 0 0 "[ .]" 1
339 1 46 ILE H 1 46 ILE HB . . 3.360 2.745 2.625 3.004 . 0 0 "[ .]" 1
340 1 48 ARG H 1 48 ARG QB . . 2.390 2.497 2.340 2.689 0.299 5 0 "[ .]" 1
341 1 48 ARG H 1 48 ARG HD2 . . 5.500 4.824 3.850 5.419 . 0 0 "[ .]" 1
342 1 48 ARG H 1 48 ARG HD3 . . 5.500 4.404 2.354 5.397 . 0 0 "[ .]" 1
343 1 48 ARG H 1 48 ARG QG . . 2.390 2.616 2.397 2.943 0.553 1 1 "[+ .]" 1
344 1 48 ARG H 1 50 GLU H . . 5.500 5.631 5.311 6.043 0.543 4 1 "[ +.]" 1
345 1 48 ARG HA 1 48 ARG HD2 . . 5.500 4.248 3.373 5.166 . 0 0 "[ .]" 1
346 1 48 ARG HA 1 48 ARG HD3 . . 5.500 3.534 2.612 4.052 . 0 0 "[ .]" 1
347 1 48 ARG HA 1 51 TYR H . . 3.550 4.074 3.763 4.426 0.876 3 2 "[- + .]" 1
348 1 48 ARG QB 1 48 ARG QD . . 1.560 2.282 2.119 2.377 0.817 1 5 [+***-] 1
349 1 48 ARG QB 1 51 TYR QB . . 1.560 2.355 2.221 2.467 0.907 5 5 [***-+] 1
350 1 48 ARG HB2 1 48 ARG QG . . 2.400 2.140 2.127 2.159 . 0 0 "[ .]" 1
351 1 48 ARG HB3 1 48 ARG QG . . 2.400 2.476 2.424 2.544 0.144 5 0 "[ .]" 1
352 1 50 GLU H 1 50 GLU QB . . 2.590 2.428 2.212 2.624 0.034 2 0 "[ .]" 1
353 1 50 GLU HA 1 50 GLU QG . . 3.780 2.635 2.251 3.210 . 0 0 "[ .]" 1
354 1 50 GLU HA 1 51 TYR H . . 2.960 3.320 3.199 3.451 0.491 4 0 "[ .]" 1
355 1 50 GLU HA 1 51 TYR HA . . 5.500 4.627 4.552 4.716 . 0 0 "[ .]" 1
356 1 50 GLU HA 1 51 TYR QB . . 5.500 4.641 4.578 4.688 . 0 0 "[ .]" 1
357 1 50 GLU QB 1 51 TYR QB . . 1.560 3.313 3.063 3.590 2.030 1 5 [+**-*] 1
358 1 50 GLU HB2 1 51 TYR H . . 5.500 3.823 3.173 4.364 . 0 0 "[ .]" 1
359 1 50 GLU HB2 1 51 TYR HA . . 5.500 5.371 4.652 6.209 0.709 3 2 "[ + -]" 1
360 1 50 GLU HB3 1 51 TYR H . . 5.500 4.075 3.762 4.416 . 0 0 "[ .]" 1
361 1 50 GLU HB3 1 51 TYR HA . . 5.500 4.991 4.808 5.165 . 0 0 "[ .]" 1
362 1 51 TYR H 1 52 ALA MB . . 6.520 3.968 3.592 4.682 . 0 0 "[ .]" 1
363 1 51 TYR HA 1 52 ALA HA . . 5.500 4.613 4.461 4.665 . 0 0 "[ .]" 1
364 1 51 TYR HA 1 52 ALA MB . . 6.520 4.328 3.734 4.675 . 0 0 "[ .]" 1
365 1 51 TYR QB 1 52 ALA H . . 5.500 3.716 3.334 4.027 . 0 0 "[ .]" 1
366 1 51 TYR QB 1 52 ALA HA . . 4.810 4.768 4.541 5.107 0.297 5 0 "[ .]" 1
367 1 51 TYR QB 1 52 ALA MB . . 6.520 4.632 3.745 5.025 . 0 0 "[ .]" 1
368 1 52 ALA H 1 53 ASN H . . 3.450 3.080 2.543 3.764 0.314 4 0 "[ .]" 1
369 1 52 ALA HA 1 53 ASN HA . . 5.500 4.851 4.635 5.157 . 0 0 "[ .]" 1
370 1 52 ALA HA 1 53 ASN QB . . 6.380 4.639 4.429 4.893 . 0 0 "[ .]" 1
371 1 52 ALA HA 1 54 LYS H . . 2.400 3.576 3.232 4.047 1.647 4 5 [*-*+*] 1
372 1 52 ALA MB 1 53 ASN H . . 6.520 3.303 1.893 3.771 . 0 0 "[ .]" 1
373 1 52 ALA MB 1 53 ASN HA . . 6.520 4.255 3.713 4.554 . 0 0 "[ .]" 1
374 1 52 ALA MB 1 53 ASN QB . . 7.400 4.609 3.657 5.022 . 0 0 "[ .]" 1
375 1 54 LYS H 1 54 LYS HB2 . . 2.960 2.806 2.365 3.412 0.452 3 0 "[ .]" 1
376 1 54 LYS H 1 54 LYS QB . . 2.300 2.522 2.142 2.936 0.636 3 1 "[ + .]" 1
377 1 54 LYS H 1 54 LYS HB3 . . 2.960 3.007 2.448 3.713 0.753 2 1 "[ + .]" 1
378 1 54 LYS H 1 56 GLY H . . 4.010 3.866 3.152 4.797 0.787 4 1 "[ +.]" 1
379 1 54 LYS HA 1 55 TYR HA . . 5.100 4.490 4.323 4.652 . 0 0 "[ .]" 1
380 1 54 LYS HA 1 55 TYR HB2 . . 5.500 4.597 4.446 4.934 . 0 0 "[ .]" 1
381 1 54 LYS HA 1 55 TYR HB3 . . 5.500 5.719 5.457 6.090 0.590 1 1 "[+ .]" 1
382 1 55 TYR HA 1 56 GLY HA2 . . 5.500 4.752 4.646 4.829 . 0 0 "[ .]" 1
383 1 55 TYR HA 1 56 GLY HA3 . . 5.500 5.249 4.836 5.408 . 0 0 "[ .]" 1
384 1 55 TYR QB 1 56 GLY QA . . 1.560 3.710 3.554 3.854 2.294 3 5 [-*+**] 1
385 1 55 TYR HB2 1 56 GLY H . . 5.500 3.544 3.357 3.728 . 0 0 "[ .]" 1
386 1 55 TYR HB3 1 56 GLY H . . 5.500 2.952 2.739 3.084 . 0 0 "[ .]" 1
387 1 58 THR H 1 58 THR HB . . 2.960 3.505 3.309 3.582 0.622 1 4 [+**-.] 1
388 1 58 THR H 1 74 ILE MG . . 6.520 5.568 4.792 6.635 0.115 3 0 "[ .]" 1
389 1 58 THR HA 1 58 THR HB . . 2.400 2.697 2.493 3.029 0.629 5 1 "[ +]" 1
390 1 58 THR HA 1 58 THR MG . . 3.700 2.267 2.164 2.394 . 0 0 "[ .]" 1
391 1 58 THR HA 1 59 ILE HA . . 5.500 4.463 4.334 4.584 . 0 0 "[ .]" 1
392 1 58 THR HA 1 59 ILE HB . . 5.500 5.189 4.778 5.936 0.436 2 0 "[ .]" 1
393 1 58 THR HA 1 59 ILE MD . . 6.520 5.795 5.395 6.433 . 0 0 "[ .]" 1
394 1 58 THR HA 1 59 ILE QG . . 6.380 4.729 4.104 5.641 . 0 0 "[ .]" 1
395 1 58 THR HA 1 59 ILE MG . . 6.520 5.312 4.167 5.721 . 0 0 "[ .]" 1
396 1 58 THR HA 1 74 ILE QG . . 5.340 4.543 2.867 5.516 0.176 1 0 "[ .]" 1
397 1 58 THR HB 1 59 ILE H . . 2.400 2.659 2.205 3.187 0.787 5 1 "[ +]" 1
398 1 58 THR HB 1 59 ILE HA . . 5.500 4.463 4.231 4.795 . 0 0 "[ .]" 1
399 1 58 THR HB 1 59 ILE HB . . 5.190 4.566 3.294 5.380 0.190 2 0 "[ .]" 1
400 1 58 THR HB 1 59 ILE MD . . 6.520 4.713 4.035 5.921 . 0 0 "[ .]" 1
401 1 58 THR HB 1 59 ILE QG . . 6.380 3.712 2.621 5.009 . 0 0 "[ .]" 1
402 1 58 THR HB 1 59 ILE MG . . 6.520 4.545 2.824 5.450 . 0 0 "[ .]" 1
403 1 58 THR HB 1 79 ALA H . . 5.500 5.599 5.135 6.362 0.862 2 1 "[ + .]" 1
404 1 59 ILE H 1 59 ILE HB . . 4.170 3.651 2.994 4.000 . 0 0 "[ .]" 1
405 1 59 ILE H 1 74 ILE QG . . 4.120 3.816 2.258 5.533 1.413 5 1 "[ +]" 1
406 1 59 ILE HA 1 59 ILE MD . . 4.130 3.690 2.569 4.215 0.085 2 0 "[ .]" 1
407 1 59 ILE HA 1 60 GLY HA2 . . 5.500 4.680 4.454 5.064 . 0 0 "[ .]" 1
408 1 59 ILE HA 1 60 GLY HA3 . . 5.500 4.622 4.456 4.724 . 0 0 "[ .]" 1
409 1 59 ILE HA 1 74 ILE HA . . 5.500 6.774 5.663 8.347 2.847 5 4 "[* *-+]" 1
410 1 59 ILE HA 1 79 ALA H . . 2.460 3.872 2.894 4.776 2.316 2 4 "[-+ **]" 1
411 1 59 ILE HB 1 59 ILE MD . . 3.420 2.702 2.433 3.272 . 0 0 "[ .]" 1
412 1 59 ILE HB 1 60 GLY H . . 5.000 3.552 2.352 4.485 . 0 0 "[ .]" 1
413 1 59 ILE HB 1 60 GLY HA2 . . 5.500 5.239 4.286 6.411 0.911 5 1 "[ +]" 1
414 1 59 ILE HB 1 60 GLY HA3 . . 5.500 5.169 4.207 6.056 0.556 5 1 "[ +]" 1
415 1 60 GLY H 1 74 ILE QG . . 5.340 4.541 3.050 7.356 2.016 5 1 "[ +]" 1
416 1 60 GLY H 1 74 ILE MG . . 6.520 4.808 2.160 6.893 0.373 3 0 "[ .]" 1
417 1 63 ILE H 1 63 ILE HB . . 2.400 3.172 2.714 3.872 1.472 3 4 "[-*+ *]" 1
418 1 63 ILE H 1 63 ILE QG . . 3.900 2.395 1.757 3.295 . 0 0 "[ .]" 1
419 1 63 ILE H 1 63 ILE MG . . 3.570 3.774 3.387 4.075 0.505 5 1 "[ +]" 1
420 1 63 ILE H 1 64 ARG H . . 2.400 3.134 2.363 3.745 1.345 3 4 [-*+*.] 1
421 1 63 ILE H 1 71 ILE QG . . 5.340 6.706 5.875 7.474 2.134 4 5 [-**+*] 1
422 1 63 ILE HA 1 63 ILE MD . . 3.420 3.643 2.391 4.060 0.640 1 3 "[+* -]" 1
423 1 63 ILE HA 1 64 ARG HA . . 5.500 4.606 4.582 4.647 . 0 0 "[ .]" 1
424 1 63 ILE HA 1 64 ARG QB . . 5.500 5.444 5.284 5.567 0.067 5 0 "[ .]" 1
425 1 63 ILE HA 1 64 ARG QD . . 5.500 5.455 4.112 6.246 0.746 5 2 "[ -+]" 1
426 1 63 ILE HA 1 64 ARG QG . . 5.500 4.411 4.003 4.777 . 0 0 "[ .]" 1
427 1 63 ILE HA 1 65 LEU H . . 4.660 4.936 4.553 5.174 0.514 2 1 "[ + .]" 1
428 1 63 ILE HA 1 71 ILE H . . 4.760 4.319 3.596 5.855 1.095 2 1 "[ + .]" 1
429 1 63 ILE HA 1 71 ILE HA . . 2.650 3.671 2.830 4.390 1.740 5 4 "[ *-*+]" 1
430 1 63 ILE HB 1 64 ARG H . . 5.500 2.084 1.878 2.351 . 0 0 "[ .]" 1
431 1 63 ILE HB 1 64 ARG HA . . 2.400 4.601 4.362 4.801 2.401 5 5 [-***+] 1
432 1 63 ILE HB 1 64 ARG QB . . 2.400 4.089 3.702 4.427 2.027 5 5 [-***+] 1
433 1 63 ILE HB 1 64 ARG QD . . 3.110 4.122 2.633 5.654 2.544 5 3 "[ -*+]" 1
434 1 63 ILE HB 1 64 ARG QG . . 2.400 3.570 2.885 4.581 2.181 2 4 "[ +-**]" 1
435 1 63 ILE MD 1 74 ILE QG . . 3.380 3.731 2.980 5.181 1.801 3 2 "[ + -]" 1
436 1 63 ILE QG 1 74 ILE QG . . 3.240 3.298 2.168 4.338 1.098 3 2 "[ + -]" 1
437 1 63 ILE MG 1 64 ARG HA . . 6.520 4.510 3.947 5.434 . 0 0 "[ .]" 1
438 1 64 ARG H 1 64 ARG QB . . 2.400 2.730 2.302 3.021 0.621 5 2 "[ - +]" 1
439 1 64 ARG H 1 64 ARG QD . . 4.710 3.793 3.093 5.040 0.330 5 0 "[ .]" 1
440 1 64 ARG H 1 64 ARG QG . . 2.390 2.972 2.416 3.875 1.485 2 3 "[-+ *]" 1
441 1 64 ARG H 1 65 LEU H . . 2.400 2.178 1.696 2.809 0.409 3 0 "[ .]" 1
442 1 64 ARG H 1 71 ILE MG . . 6.520 6.743 5.797 7.518 0.998 2 2 "[ + -]" 1
443 1 64 ARG HA 1 64 ARG QG . . 3.310 2.520 2.395 2.712 . 0 0 "[ .]" 1
444 1 64 ARG HA 1 65 LEU H . . 2.400 3.387 3.012 3.572 1.172 3 5 [**+*-] 1
445 1 64 ARG HA 1 65 LEU HA . . 5.500 4.648 4.597 4.715 . 0 0 "[ .]" 1
446 1 64 ARG HA 1 65 LEU QB . . 5.500 5.445 5.170 5.555 0.055 3 0 "[ .]" 1
447 1 64 ARG HA 1 65 LEU MD1 . . 6.520 4.565 4.128 4.814 . 0 0 "[ .]" 1
448 1 64 ARG HA 1 65 LEU MD2 . . 6.520 4.208 3.808 4.430 . 0 0 "[ .]" 1
449 1 64 ARG HA 1 65 LEU HG . . 5.500 6.905 6.650 7.095 1.595 4 5 [***+-] 1
450 1 64 ARG QB 1 64 ARG QD . . 1.550 2.380 2.234 2.531 0.981 2 5 [-+***] 1
451 1 64 ARG QB 1 65 LEU H . . 2.390 3.149 2.701 3.815 1.425 5 4 "[*- *+]" 1
452 1 64 ARG QB 1 65 LEU HA . . 4.360 4.200 4.039 4.396 0.036 4 0 "[ .]" 1
453 1 64 ARG QB 1 65 LEU MD1 . . 3.520 3.015 2.539 3.501 . 0 0 "[ .]" 1
454 1 64 ARG QB 1 65 LEU QD . . 1.560 2.245 2.036 2.571 1.011 4 4 "[ *-+*]" 1
455 1 64 ARG QB 1 65 LEU MD2 . . 3.520 2.331 2.144 2.645 . 0 0 "[ .]" 1
456 1 64 ARG QB 1 65 LEU HG . . 4.490 4.952 4.580 5.447 0.957 4 1 "[ +.]" 1
457 1 64 ARG QB 1 72 ALA H . . 5.340 5.275 4.538 6.146 0.806 1 2 "[+- .]" 1
458 1 64 ARG QG 1 71 ILE QG . . 1.550 2.204 2.067 2.273 0.723 5 5 [**-*+] 1
459 1 65 LEU H 1 65 LEU QB . . 2.390 2.569 2.504 2.661 0.271 5 0 "[ .]" 1
460 1 65 LEU H 1 65 LEU QD . . 4.320 2.327 2.081 2.816 . 0 0 "[ .]" 1
461 1 65 LEU H 1 65 LEU HG . . 3.050 4.262 4.097 4.641 1.591 5 5 [*-**+] 1
462 1 65 LEU HA 1 65 LEU QD . . 3.620 2.199 2.150 2.340 . 0 0 "[ .]" 1
463 1 65 LEU HA 1 66 GLY HA2 . . 5.500 4.721 4.608 4.787 . 0 0 "[ .]" 1
464 1 65 LEU HA 1 66 GLY HA3 . . 5.500 5.046 4.834 5.214 . 0 0 "[ .]" 1
465 1 65 LEU QB 1 66 GLY H . . 5.500 3.682 3.451 3.935 . 0 0 "[ .]" 1
466 1 65 LEU QB 1 66 GLY QA . . 1.570 4.159 3.998 4.320 2.750 2 5 [*+**-] 1
467 1 65 LEU QD 1 72 ALA H . . 6.420 6.708 6.025 7.196 0.776 1 2 "[+- .]" 1
468 1 66 GLY H 1 66 GLY QA . . 2.470 2.250 2.222 2.308 . 0 0 "[ .]" 1
469 1 66 GLY QA 1 67 ASP HA . . 4.640 4.087 4.019 4.152 . 0 0 "[ .]" 1
470 1 66 GLY QA 1 67 ASP QB . . 1.560 3.676 3.451 3.972 2.412 5 5 [-***+] 1
471 1 66 GLY HA2 1 67 ASP HA . . 5.500 4.706 4.439 4.854 . 0 0 "[ .]" 1
472 1 66 GLY HA3 1 67 ASP HA . . 5.500 4.497 4.400 4.594 . 0 0 "[ .]" 1
473 1 67 ASP H 1 67 ASP QB . . 2.850 2.710 2.341 2.948 0.098 3 0 "[ .]" 1
474 1 67 ASP HA 1 68 THR HA . . 5.500 4.621 4.453 4.722 . 0 0 "[ .]" 1
475 1 67 ASP HA 1 68 THR HB . . 5.500 5.146 4.726 5.713 0.213 5 0 "[ .]" 1
476 1 67 ASP HA 1 68 THR MG . . 6.520 5.216 4.824 6.005 . 0 0 "[ .]" 1
477 1 67 ASP QB 1 68 THR HA . . 5.340 4.644 4.437 4.909 . 0 0 "[ .]" 1
478 1 67 ASP QB 1 68 THR HB . . 5.340 4.232 3.985 4.383 . 0 0 "[ .]" 1
479 1 67 ASP QB 1 68 THR MG . . 6.290 4.105 3.074 5.191 . 0 0 "[ .]" 1
480 1 68 THR H 1 69 ASP H . . 5.500 2.500 1.897 3.405 . 0 0 "[ .]" 1
481 1 68 THR MG 1 69 ASP H . . 6.520 3.455 2.684 4.057 . 0 0 "[ .]" 1
482 1 69 ASP HA 1 70 LEU HA . . 5.500 4.272 4.209 4.394 . 0 0 "[ .]" 1
483 1 69 ASP HA 1 70 LEU QB . . 6.380 4.397 4.110 4.701 . 0 0 "[ .]" 1
484 1 69 ASP HA 1 70 LEU MD1 . . 6.520 5.413 4.951 5.782 . 0 0 "[ .]" 1
485 1 69 ASP HA 1 70 LEU MD2 . . 6.520 4.994 3.490 5.947 . 0 0 "[ .]" 1
486 1 69 ASP HA 1 70 LEU HG . . 5.500 4.528 3.446 5.511 0.011 5 0 "[ .]" 1
487 1 70 LEU H 1 70 LEU QB . . 3.280 2.341 2.075 2.621 . 0 0 "[ .]" 1
488 1 70 LEU H 1 70 LEU HG . . 5.500 3.295 2.427 3.933 . 0 0 "[ .]" 1
489 1 70 LEU H 1 71 ILE H . . 2.400 2.831 2.031 3.251 0.851 2 3 "[ +*-.]" 1
490 1 70 LEU QB 1 71 ILE H . . 6.200 3.093 1.998 3.846 . 0 0 "[ .]" 1
491 1 71 ILE H 1 71 ILE HB . . 4.140 3.017 2.680 3.437 . 0 0 "[ .]" 1
492 1 71 ILE H 1 71 ILE HG12 . . 5.500 4.797 4.501 4.918 . 0 0 "[ .]" 1
493 1 71 ILE H 1 71 ILE HG13 . . 5.500 4.242 3.589 4.754 . 0 0 "[ .]" 1
494 1 71 ILE H 1 72 ALA H . . 5.500 4.491 4.157 4.703 . 0 0 "[ .]" 1
495 1 71 ILE MG 1 72 ALA H . . 6.520 2.421 1.987 3.197 . 0 0 "[ .]" 1
496 1 71 ILE MG 1 73 GLU H . . 6.520 5.398 5.023 5.822 . 0 0 "[ .]" 1
497 1 72 ALA HA 1 73 GLU HA . . 2.400 4.325 4.177 4.529 2.129 4 5 [-**+*] 1
498 1 72 ALA HA 1 73 GLU QB . . 3.880 4.316 4.187 4.485 0.605 3 1 "[ + .]" 1
499 1 72 ALA HA 1 73 GLU QG . . 4.050 4.439 3.929 4.985 0.935 3 2 "[ +-.]" 1
500 1 72 ALA MB 1 73 GLU H . . 6.520 2.962 1.933 3.434 . 0 0 "[ .]" 1
501 1 72 ALA MB 1 73 GLU HA . . 6.520 4.627 4.194 4.865 . 0 0 "[ .]" 1
502 1 72 ALA MB 1 73 GLU QB . . 6.520 4.187 3.572 5.072 . 0 0 "[ .]" 1
503 1 72 ALA MB 1 73 GLU HG2 . . 6.520 3.618 2.886 5.524 . 0 0 "[ .]" 1
504 1 72 ALA MB 1 73 GLU HG3 . . 6.520 4.971 4.387 6.535 0.015 3 0 "[ .]" 1
505 1 73 GLU H 1 73 GLU QG . . 3.560 3.062 2.242 3.411 . 0 0 "[ .]" 1
506 1 73 GLU H 1 74 ILE H . . 5.500 4.516 4.265 4.651 . 0 0 "[ .]" 1
507 1 73 GLU HA 1 73 GLU QG . . 2.390 3.422 3.378 3.490 1.100 3 5 [-*+**] 1
508 1 73 GLU HA 1 74 ILE HA . . 2.430 4.466 4.180 4.721 2.291 1 5 [+*-**] 1
509 1 73 GLU HA 1 74 ILE HB . . 5.500 5.355 4.944 5.743 0.243 5 0 "[ .]" 1
510 1 73 GLU HA 1 74 ILE MD . . 6.520 4.575 3.807 5.219 . 0 0 "[ .]" 1
511 1 73 GLU HA 1 74 ILE QG . . 5.500 3.608 3.357 3.952 . 0 0 "[ .]" 1
512 1 73 GLU HA 1 74 ILE MG . . 5.650 5.230 3.648 5.821 0.171 1 0 "[ .]" 1
513 1 73 GLU QB 1 73 GLU HG2 . . 2.740 2.468 2.395 2.528 . 0 0 "[ .]" 1
514 1 73 GLU QB 1 73 GLU HG3 . . 2.740 2.267 2.139 2.372 . 0 0 "[ .]" 1
515 1 73 GLU QB 1 74 ILE H . . 2.630 2.330 1.913 2.918 0.288 1 0 "[ .]" 1
516 1 73 GLU QB 1 74 ILE HA . . 4.840 4.698 4.556 4.927 0.087 1 0 "[ .]" 1
517 1 73 GLU QB 1 74 ILE HB . . 5.500 4.607 4.218 5.050 . 0 0 "[ .]" 1
518 1 73 GLU QB 1 74 ILE MD . . 3.940 4.547 4.115 5.124 1.184 4 3 "[*- +.]" 1
519 1 73 GLU QB 1 74 ILE QG . . 1.560 3.476 2.671 4.184 2.624 4 5 [***+-] 1
520 1 73 GLU QB 1 74 ILE MG . . 6.520 5.118 4.096 5.521 . 0 0 "[ .]" 1
521 1 73 GLU QG 1 75 GLU H . . 2.840 2.979 2.341 3.682 0.842 2 2 "[ + -]" 1
522 1 74 ILE H 1 74 ILE HA . . 2.800 2.877 2.711 2.987 0.187 2 0 "[ .]" 1
523 1 74 ILE H 1 74 ILE HB . . 2.520 3.064 2.556 3.807 1.287 5 2 "[- +]" 1
524 1 74 ILE H 1 74 ILE MD . . 5.620 3.752 2.673 4.673 . 0 0 "[ .]" 1
525 1 74 ILE H 1 74 ILE MG . . 4.660 3.835 3.580 4.098 . 0 0 "[ .]" 1
526 1 74 ILE H 1 75 GLU H . . 3.210 2.572 2.139 3.107 . 0 0 "[ .]" 1
527 1 74 ILE HA 1 75 GLU H . . 3.390 3.562 3.527 3.599 0.209 5 0 "[ .]" 1
528 1 74 ILE HA 1 75 GLU HA . . 2.620 4.741 4.634 4.856 2.236 1 5 [+-***] 1
529 1 74 ILE HA 1 75 GLU QB . . 5.500 4.767 4.520 5.128 . 0 0 "[ .]" 1
530 1 74 ILE HA 1 75 GLU QG . . 6.380 4.622 4.268 5.109 . 0 0 "[ .]" 1
531 1 74 ILE HB 1 75 GLU H . . 5.500 2.491 2.070 2.844 . 0 0 "[ .]" 1
532 1 74 ILE HB 1 75 GLU HA . . 5.500 4.776 4.673 5.007 . 0 0 "[ .]" 1
533 1 74 ILE HB 1 75 GLU QB . . 2.390 3.359 3.066 3.568 1.178 2 5 [-+***] 1
534 1 74 ILE HB 1 75 GLU QG . . 6.380 4.334 3.811 4.977 . 0 0 "[ .]" 1
535 1 74 ILE QG 1 74 ILE MG . . 3.240 2.299 2.266 2.375 . 0 0 "[ .]" 1
536 1 74 ILE QG 1 76 LYS H . . 5.500 4.820 3.343 5.392 . 0 0 "[ .]" 1
537 1 74 ILE MG 1 75 GLU H . . 6.520 3.527 2.947 3.999 . 0 0 "[ .]" 1
538 1 74 ILE MG 1 76 LYS H . . 6.520 4.738 4.423 5.473 . 0 0 "[ .]" 1
539 1 75 GLU H 1 75 GLU QB . . 2.200 2.767 2.450 2.997 0.797 4 4 "[- *+*]" 1
540 1 75 GLU HA 1 75 GLU QB . . 2.310 2.545 2.463 2.597 0.287 1 0 "[ .]" 1
541 1 75 GLU HA 1 76 LYS HA . . 2.400 4.737 4.654 4.826 2.426 3 5 [**+*-] 1
542 1 75 GLU HA 1 76 LYS QB . . 5.500 4.746 4.604 4.849 . 0 0 "[ .]" 1
543 1 75 GLU HA 1 76 LYS QD . . 6.010 6.037 5.800 6.494 0.484 1 0 "[ .]" 1
544 1 75 GLU HA 1 76 LYS QE . . 4.060 4.224 3.647 5.083 1.023 1 1 "[+ .]" 1
545 1 75 GLU HA 1 76 LYS QG . . 5.500 4.707 4.453 5.247 . 0 0 "[ .]" 1
546 1 75 GLU QB 1 76 LYS H . . 4.310 2.395 2.165 2.785 . 0 0 "[ .]" 1
547 1 75 GLU QB 1 76 LYS HA . . 2.610 4.460 4.312 4.723 2.113 2 5 [*+-**] 1
548 1 75 GLU QB 1 76 LYS QB . . 1.540 3.928 3.568 4.202 2.662 2 5 [*+-**] 1
549 1 75 GLU QB 1 76 LYS QD . . 3.240 4.122 3.894 4.428 1.188 1 5 [+*-**] 1
550 1 75 GLU QB 1 76 LYS QE . . 1.540 2.723 1.939 3.547 2.007 1 4 [+**-.] 1
551 1 75 GLU QB 1 76 LYS QG . . 1.530 2.705 2.386 3.138 1.608 5 5 [**-*+] 1
552 1 76 LYS H 1 76 LYS HA . . 2.400 2.877 2.790 2.928 0.528 3 3 "[- + *]" 1
553 1 76 LYS H 1 76 LYS QE . . 5.500 3.945 2.985 4.381 . 0 0 "[ .]" 1
554 1 76 LYS H 1 76 LYS QG . . 4.780 2.669 2.546 2.899 . 0 0 "[ .]" 1
555 1 76 LYS HA 1 76 LYS QE . . 5.500 3.979 3.605 4.374 . 0 0 "[ .]" 1
556 1 76 LYS QB 1 76 LYS QD . . 3.280 2.348 2.312 2.434 . 0 0 "[ .]" 1
557 1 76 LYS QB 1 76 LYS QE . . 1.530 2.097 2.031 2.232 0.702 1 5 [+-***] 1
558 1 76 LYS QE 1 76 LYS QG . . 1.550 2.262 2.211 2.297 0.747 4 5 [*-*+*] 1
559 1 78 PHE H 1 79 ALA H . . 2.400 2.828 2.103 3.384 0.984 3 3 "[- +*.]" 1
560 1 78 PHE HA 1 79 ALA HA . . 5.500 4.925 4.591 5.381 . 0 0 "[ .]" 1
561 1 78 PHE HA 1 79 ALA MB . . 6.520 4.342 3.826 4.980 . 0 0 "[ .]" 1
562 1 78 PHE HB2 1 79 ALA H . . 5.500 3.404 2.716 4.194 . 0 0 "[ .]" 1
563 1 78 PHE HB2 1 79 ALA HA . . 5.500 5.355 4.607 5.925 0.425 5 0 "[ .]" 1
564 1 78 PHE HB2 1 79 ALA MB . . 6.520 4.729 3.572 5.556 . 0 0 "[ .]" 1
565 1 78 PHE HB3 1 79 ALA H . . 5.500 3.471 2.807 4.406 . 0 0 "[ .]" 1
566 1 78 PHE HB3 1 79 ALA HA . . 5.500 4.797 3.969 5.971 0.471 3 0 "[ .]" 1
567 1 78 PHE HB3 1 79 ALA MB . . 6.520 4.313 3.615 4.753 . 0 0 "[ .]" 1
568 1 79 ALA H 1 80 LEU H . . 2.400 2.978 2.583 3.528 1.128 3 3 "[ *+ -]" 1
569 1 79 ALA HA 1 80 LEU HA . . 5.000 5.033 4.609 5.224 0.224 1 0 "[ .]" 1
570 1 79 ALA HA 1 80 LEU HB2 . . 5.500 4.535 4.181 4.884 . 0 0 "[ .]" 1
571 1 79 ALA HA 1 80 LEU HB3 . . 5.500 5.544 4.685 6.050 0.550 4 1 "[ +.]" 1
572 1 79 ALA HA 1 80 LEU MD1 . . 6.520 5.621 4.840 6.401 . 0 0 "[ .]" 1
573 1 79 ALA HA 1 80 LEU MD2 . . 6.520 6.085 5.569 6.374 . 0 0 "[ .]" 1
574 1 79 ALA HA 1 80 LEU HG . . 5.500 5.692 4.358 6.611 1.111 5 3 "[ *- +]" 1
575 1 79 ALA MB 1 80 LEU H . . 6.520 3.356 2.975 3.581 . 0 0 "[ .]" 1
576 1 79 ALA MB 1 80 LEU HA . . 6.520 4.747 4.337 5.024 . 0 0 "[ .]" 1
577 1 79 ALA MB 1 80 LEU QB . . 4.060 4.155 3.210 4.530 0.470 1 0 "[ .]" 1
578 1 79 ALA MB 1 80 LEU MD1 . . 7.540 5.408 4.525 5.881 . 0 0 "[ .]" 1
579 1 79 ALA MB 1 80 LEU MD2 . . 7.540 5.587 5.348 5.750 . 0 0 "[ .]" 1
580 1 79 ALA MB 1 80 LEU HG . . 6.520 5.722 4.913 6.627 0.107 2 0 "[ .]" 1
581 1 80 LEU H 1 80 LEU QB . . 2.650 3.069 2.597 3.383 0.733 4 2 "[- +.]" 1
582 1 80 LEU H 1 80 LEU HG . . 4.480 3.842 2.690 4.671 0.191 3 0 "[ .]" 1
583 1 80 LEU H 1 81 TYR H . . 5.500 3.708 2.140 4.556 . 0 0 "[ .]" 1
584 1 80 LEU HA 1 81 TYR HA . . 4.760 4.576 4.312 4.711 . 0 0 "[ .]" 1
585 1 80 LEU HA 1 81 TYR HB2 . . 5.500 4.694 4.394 5.174 . 0 0 "[ .]" 1
586 1 80 LEU HA 1 81 TYR HB3 . . 5.500 5.873 5.227 6.395 0.895 5 2 "[ - +]" 1
587 1 80 LEU QB 1 80 LEU HG . . 2.360 2.374 2.308 2.471 0.111 4 0 "[ .]" 1
588 1 80 LEU QB 1 81 TYR QB . . 1.570 3.522 3.037 3.946 2.376 2 5 [-+***] 1
589 1 80 LEU HB2 1 81 TYR H . . 5.500 3.379 2.065 4.478 . 0 0 "[ .]" 1
590 1 80 LEU HB2 1 81 TYR HA . . 5.500 5.699 4.883 6.452 0.952 2 1 "[ + .]" 1
591 1 80 LEU HB3 1 81 TYR H . . 5.500 2.689 1.979 4.231 . 0 0 "[ .]" 1
592 1 80 LEU HB3 1 81 TYR HA . . 5.500 4.860 4.156 5.777 0.277 2 0 "[ .]" 1
593 1 81 TYR H 1 82 GLY H . . 5.500 3.883 2.100 4.703 . 0 0 "[ .]" 1
594 1 81 TYR HA 1 82 GLY HA2 . . 5.500 4.674 4.528 4.979 . 0 0 "[ .]" 1
595 1 81 TYR HA 1 82 GLY HA3 . . 5.500 4.595 4.381 4.963 . 0 0 "[ .]" 1
596 1 81 TYR QB 1 82 GLY QA . . 1.560 3.748 3.598 4.269 2.709 2 5 [-+***] 1
597 1 83 ASP HA 1 84 GLU HA . . 2.800 4.420 4.215 4.631 1.831 1 5 [+***-] 1
598 1 83 ASP HA 1 84 GLU HB2 . . 5.500 4.926 4.209 5.670 0.170 3 0 "[ .]" 1
599 1 83 ASP HA 1 84 GLU HB3 . . 5.500 5.442 5.022 6.340 0.840 1 1 "[+ .]" 1
600 1 83 ASP HA 1 84 GLU QG . . 6.380 5.136 3.379 5.906 . 0 0 "[ .]" 1
601 1 84 GLU H 1 84 GLU QB . . 3.510 2.666 2.201 3.126 . 0 0 "[ .]" 1
602 1 84 GLU H 1 85 SER H . . 2.400 2.521 1.919 2.947 0.547 1 1 "[+ .]" 1
603 1 84 GLU HA 1 85 SER H . . 2.930 3.604 3.573 3.633 0.703 5 5 [***-+] 1
604 1 84 GLU HA 1 85 SER HA . . 5.500 4.623 4.474 4.702 . 0 0 "[ .]" 1
605 1 84 GLU HA 1 85 SER QB . . 5.500 4.502 4.326 4.680 . 0 0 "[ .]" 1
606 1 84 GLU QB 1 85 SER HA . . 4.680 4.523 4.306 4.741 0.061 2 0 "[ .]" 1
607 1 84 GLU QB 1 85 SER QB . . 1.560 3.389 3.066 3.648 2.088 3 5 [**+-*] 1
608 1 84 GLU HB2 1 85 SER H . . 5.500 3.364 2.817 3.896 . 0 0 "[ .]" 1
609 1 84 GLU HB2 1 85 SER HA . . 5.500 5.574 4.872 6.073 0.573 2 1 "[ + .]" 1
610 1 84 GLU HB3 1 85 SER H . . 5.500 2.909 2.311 4.335 . 0 0 "[ .]" 1
611 1 84 GLU HB3 1 85 SER HA . . 5.500 4.931 4.507 5.894 0.394 3 0 "[ .]" 1
612 1 85 SER H 1 85 SER QB . . 2.420 2.822 2.627 3.159 0.739 5 1 "[ +]" 1
613 1 85 SER H 1 86 VAL H . . 2.870 2.330 2.153 2.698 . 0 0 "[ .]" 1
614 1 85 SER HA 1 86 VAL HA . . 5.500 5.212 4.564 5.384 . 0 0 "[ .]" 1
615 1 85 SER HA 1 86 VAL HB . . 5.380 5.255 4.902 5.964 0.584 5 1 "[ +]" 1
616 1 85 SER QB 1 86 VAL H . . 3.840 2.563 2.068 3.504 . 0 0 "[ .]" 1
617 1 85 SER QB 1 86 VAL HA . . 5.500 4.330 4.080 5.062 . 0 0 "[ .]" 1
618 1 85 SER QB 1 86 VAL HB . . 5.500 5.372 5.222 5.599 0.099 4 0 "[ .]" 1
619 1 86 VAL H 1 87 PHE H . . 5.500 3.973 3.043 4.428 . 0 0 "[ .]" 1
620 1 86 VAL HA 1 87 PHE HA . . 5.500 4.795 4.407 5.105 . 0 0 "[ .]" 1
621 1 86 VAL HA 1 87 PHE HB2 . . 5.500 4.267 4.161 4.505 . 0 0 "[ .]" 1
622 1 86 VAL HA 1 87 PHE HB3 . . 5.500 5.653 5.543 5.804 0.304 2 0 "[ .]" 1
623 1 86 VAL HB 1 87 PHE H . . 5.070 2.705 1.895 3.820 . 0 0 "[ .]" 1
624 1 86 VAL HB 1 87 PHE HA . . 5.500 4.950 4.498 5.416 . 0 0 "[ .]" 1
625 1 86 VAL HB 1 87 PHE HB2 . . 5.500 4.504 3.734 5.390 . 0 0 "[ .]" 1
626 1 86 VAL HB 1 87 PHE HB3 . . 5.500 5.401 5.179 5.863 0.363 4 0 "[ .]" 1
627 1 86 VAL QG 1 87 PHE H . . 7.600 2.605 2.016 3.775 . 0 0 "[ .]" 1
628 1 87 PHE H 1 87 PHE QB . . 3.210 2.981 2.848 3.184 . 0 0 "[ .]" 1
629 1 87 PHE HA 1 88 GLY QA . . 3.160 4.108 3.931 4.308 1.148 3 5 [**+-*] 1
630 1 87 PHE QB 1 88 GLY QA . . 1.560 3.698 3.603 3.851 2.291 5 5 [**-*+] 1
631 1 87 PHE HB2 1 88 GLY H . . 5.500 3.928 3.289 4.406 . 0 0 "[ .]" 1
632 1 87 PHE HB3 1 88 GLY H . . 5.500 2.670 1.715 3.498 . 0 0 "[ .]" 1
633 1 88 GLY QA 1 89 GLY H . . 2.370 2.241 2.224 2.281 . 0 0 "[ .]" 1
634 1 88 GLY QA 1 89 GLY QA . . 1.560 3.582 3.563 3.606 2.046 3 5 [**+*-] 1
635 1 89 GLY H 1 89 GLY QA . . 2.300 2.513 2.499 2.528 0.228 5 0 "[ .]" 1
636 1 89 GLY H 1 90 GLY H . . 5.500 4.014 2.615 4.460 . 0 0 "[ .]" 1
637 1 91 LYS H 1 91 LYS QB . . 3.280 2.842 2.561 3.366 0.086 5 0 "[ .]" 1
638 1 91 LYS HA 1 91 LYS QB . . 2.310 2.309 2.144 2.420 0.110 1 0 "[ .]" 1
639 1 92 VAL H 1 92 VAL HB . . 3.210 2.866 2.478 3.246 0.036 4 0 "[ .]" 1
640 1 92 VAL HA 1 93 ILE H . . 3.240 2.844 2.367 3.062 . 0 0 "[ .]" 1
641 1 92 VAL HA 1 93 ILE HA . . 2.710 4.384 4.240 4.568 1.858 4 5 [***+-] 1
642 1 92 VAL HA 1 93 ILE HB . . 5.500 5.043 4.399 5.804 0.304 3 0 "[ .]" 1
643 1 92 VAL HB 1 93 ILE H . . 5.500 3.334 2.153 4.359 . 0 0 "[ .]" 1
644 1 92 VAL HB 1 93 ILE HA . . 5.500 5.142 4.656 5.698 0.198 5 0 "[ .]" 1
645 1 92 VAL HB 1 93 ILE HB . . 5.500 5.581 4.624 6.235 0.735 5 2 "[ - +]" 1
646 1 93 ILE H 1 93 ILE HB . . 2.990 2.767 2.513 3.052 0.062 3 0 "[ .]" 1
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