NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
571941 |
2mjk   |
19729 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2mjk
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 399
_Distance_constraint_stats_list.Viol_count 3943
_Distance_constraint_stats_list.Viol_total 98176.031
_Distance_constraint_stats_list.Viol_max 4.207
_Distance_constraint_stats_list.Viol_rms 0.9647
_Distance_constraint_stats_list.Viol_average_all_restraints 2.4605
_Distance_constraint_stats_list.Viol_average_violations_only 2.4899
_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 LEU 333.813 3.722 10 10 [*********+]
1 2 VAL 515.286 3.889 6 10 [*-***+****]
1 3 LEU 1039.137 4.123 8 10 [*******+*-]
1 4 LYS 417.000 4.207 6 10 [**-**+****]
1 5 TYR 626.060 4.003 3 10 [**+***-***]
1 6 CYS 371.775 4.080 7 10 [******+*-*]
1 7 PRO 695.016 4.197 3 10 [**+***-***]
1 8 LYS 248.359 3.750 4 10 [***+**-***]
1 9 ILE 852.581 4.121 7 10 [-*****+***]
1 10 GLY 566.863 4.099 5 10 [-***+*****]
1 11 TYR 543.913 4.143 7 10 [*-****+***]
1 12 CYS 210.312 3.940 7 10 [******+***]
1 13 SER 230.872 3.895 6 10 [****-+****]
1 14 ASN 396.639 4.053 1 10 [+******-**]
1 15 THR 514.332 3.929 8 10 [*****-*+**]
1 16 CYS 458.994 3.938 1 10 [+***-*****]
1 17 SER 390.121 3.920 3 10 [**+***-***]
1 18 LYS 321.564 3.857 10 10 [**-******+]
1 19 THR 374.469 3.794 10 10 [**-******+]
1 20 GLN 795.719 4.143 7 10 [****-*+***]
1 21 ILE 932.242 4.050 9 10 [********+-]
1 22 TRP 995.498 3.929 8 10 [****-**+**]
1 23 ALA 577.984 4.197 3 10 [**+***-***]
1 24 THR 534.098 3.881 2 10 [*+********]
1 25 SER 578.732 4.123 8 10 [*-*****+**]
1 26 HIS 225.679 3.779 6 10 [*-***+****]
1 27 GLY 31.281 3.287 5 10 [-***+*****]
1 28 CYS 125.304 3.774 6 10 [*****+-***]
1 29 LYS 94.102 3.774 6 10 [****-+****]
1 30 MET 289.429 4.177 2 10 [*+*****-**]
1 31 TYR 432.321 4.177 2 10 [*+****-***]
1 32 CYS 475.722 3.940 7 10 [******+**-]
1 33 CYS 539.861 4.132 4 10 [*-*+******]
1 34 LEU 1363.547 4.197 3 10 [**+**-****]
1 35 PRO 617.515 4.026 10 10 [*********+]
1 36 ALA 534.389 3.989 6 10 [*****+***-]
1 37 SER 298.823 3.377 1 10 [+*-*******]
1 38 TRP 1629.905 4.099 5 10 [****+*****]
1 39 LYS 233.021 3.819 7 10 [*****-+***]
1 40 TRP 771.140 3.889 6 10 [****-+****]
1 41 LYS 168.340 3.865 6 10 [****-+****]
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 LEU HA 1 2 VAL H 6.000 5.900 6.100 2.570 2.178 2.826 3.722 10 10 [*******-*+] 1
2 1 1 LEU HA 1 2 VAL HA 6.000 5.900 6.100 4.493 4.393 4.591 1.507 10 10 [*******-*+] 1
3 1 1 LEU HA 1 2 VAL QG 6.000 5.900 6.100 4.014 3.290 4.428 2.610 7 10 [*****-+***] 1
4 1 1 LEU HA 1 5 TYR H 6.000 5.900 6.100 3.424 3.369 3.460 2.531 8 10 [*****-*+**] 1
5 1 1 LEU QB 1 2 VAL H 6.000 5.900 6.100 3.913 3.773 3.980 2.127 7 10 [*-****+***] 1
6 1 1 LEU QB 1 3 LEU QD 6.000 5.900 6.100 4.007 3.718 4.569 2.182 7 10 [***-**+***] 1
7 1 1 LEU QB 1 23 ALA HA 6.000 5.900 6.100 3.565 2.745 3.775 3.155 7 10 [*-****+***] 1
8 1 1 LEU QD 1 38 TRP QB 6.000 5.900 6.100 3.257 2.930 3.648 2.970 7 10 [*****-+***] 1
9 1 1 LEU QD 1 34 LEU QD 6.000 5.900 6.100 4.249 3.672 4.678 2.228 4 10 [**-+******] 1
10 1 1 LEU QD 1 38 TRP HE3 6.000 5.900 6.100 4.846 4.402 5.722 1.498 7 9 "[***** +*-*]" 1
11 1 1 LEU QD 1 38 TRP HH2 6.000 5.900 6.100 3.867 3.220 4.729 2.680 7 10 [*****-+***] 1
12 1 1 LEU QD 1 38 TRP HZ2 6.000 5.900 6.100 5.778 5.120 6.681 0.780 7 3 "[ .*+ -]" 1
13 1 1 LEU QD 1 38 TRP HZ3 6.000 5.900 6.100 3.225 2.727 4.112 3.173 7 10 [*****-+***] 1
14 1 1 LEU QD 1 40 TRP HD1 6.000 5.900 6.100 2.881 2.501 3.391 3.399 7 10 [*****-+***] 1
15 1 1 LEU HG 1 2 VAL HA 6.000 5.900 6.100 4.702 4.384 5.236 1.516 2 10 [*+****-***] 1
16 1 1 LEU HG 1 5 TYR H 6.000 5.900 6.100 2.451 2.262 2.767 3.638 7 10 [*****-+***] 1
17 1 2 VAL H 1 41 LYS QD 6.000 5.900 6.100 4.439 4.276 4.591 1.624 2 10 [*+****-***] 1
18 1 2 VAL HA 1 3 LEU H 6.000 5.900 6.100 2.157 2.104 2.210 3.796 5 10 [***-+*****] 1
19 1 2 VAL HA 1 3 LEU HG 6.000 5.900 6.100 5.258 3.542 5.815 2.358 4 2 "[ +.- 1]" 1
20 1 2 VAL HA 1 24 THR H 6.000 5.900 6.100 3.470 2.740 3.899 3.160 2 10 [*+*******-] 1
21 1 2 VAL HA 1 24 THR HB 6.000 5.900 6.100 2.934 2.295 3.986 3.605 6 10 [*****+**-*] 1
22 1 2 VAL HB 1 3 LEU H 6.000 5.900 6.100 3.762 2.912 4.229 2.988 7 10 [**-***+***] 1
23 1 2 VAL HB 1 9 ILE H 6.000 5.900 6.100 2.871 2.568 3.025 3.332 7 10 [***-**+***] 1
24 1 2 VAL QG 1 3 LEU H 6.000 5.900 6.100 2.705 2.134 3.498 3.766 6 10 [*-***+****] 1
25 1 2 VAL QG 1 24 THR H 6.000 5.900 6.100 3.184 3.012 3.509 2.888 8 10 [***-***+**] 1
26 1 2 VAL QG 1 40 TRP HH2 6.000 5.900 6.100 2.159 2.011 2.444 3.889 6 10 [*****+-***] 1
27 1 2 VAL QG 1 24 THR HB 6.000 5.900 6.100 2.860 2.019 3.393 3.881 2 10 [*+******-*] 1
28 1 2 VAL QG 1 24 THR H 6.000 5.900 6.100 4.262 3.569 4.524 2.331 2 10 [*+***-****] 1
29 1 2 VAL QG 1 24 THR HB 6.000 5.900 6.100 2.893 2.021 3.442 3.879 2 10 [*+******-*] 1
30 1 2 VAL QG 1 24 THR MG 6.000 5.900 6.100 3.198 2.618 4.130 3.282 4 10 [***+****-*] 1
31 1 2 VAL QG 1 25 SER HA 6.000 5.900 6.100 3.952 3.336 4.809 2.564 9 10 [*-******+*] 1
32 1 2 VAL QG 1 26 HIS H 6.000 5.900 6.100 3.879 2.905 4.988 2.995 1 10 [+*****-***] 1
33 1 2 VAL QG 1 26 HIS HA 6.000 5.900 6.100 4.597 3.817 5.401 2.083 9 9 [*-**.***+*] 1
34 1 3 LEU H 1 24 THR H 6.000 5.900 6.100 4.332 3.764 4.724 2.136 2 10 [*+***-****] 1
35 1 3 LEU H 1 25 SER HA 6.000 5.900 6.100 2.378 2.201 2.498 3.699 7 10 [***-**+***] 1
36 1 3 LEU H 1 25 SER QB 6.000 5.900 6.100 3.950 3.797 4.165 2.103 5 10 [-***+*****] 1
37 1 3 LEU HA 1 4 LYS H 6.000 5.900 6.100 2.242 2.145 2.375 3.755 8 10 [*-*****+**] 1
38 1 3 LEU HA 1 5 TYR H 6.000 5.900 6.100 3.410 3.068 3.884 2.832 3 10 [**+-******] 1
39 1 3 LEU QB 1 4 LYS H 6.000 5.900 6.100 2.832 2.420 3.106 3.480 2 10 [*+*****-**] 1
40 1 3 LEU QB 1 5 TYR H 6.000 5.900 6.100 2.302 2.065 2.747 3.835 1 10 [+****-****] 1
41 1 3 LEU QB 1 6 CYS HA 6.000 5.900 6.100 3.401 3.041 3.777 2.859 7 10 [***-**+***] 1
42 1 3 LEU QB 1 7 PRO QD 6.000 5.900 6.100 3.129 2.735 3.359 3.165 8 10 [**-****+**] 1
43 1 3 LEU QB 1 25 SER HA 6.000 5.900 6.100 1.923 1.827 1.983 4.073 1 10 [+***-*****] 1
44 1 3 LEU QB 1 25 SER QB 6.000 5.900 6.100 2.167 1.777 2.434 4.123 8 10 [-******+**] 1
45 1 3 LEU QB 1 25 SER HA 6.000 5.900 6.100 1.925 1.827 1.984 4.073 1 10 [+***-*****] 1
46 1 3 LEU QB 1 25 SER QB 6.000 5.900 6.100 2.173 1.780 2.441 4.120 8 10 [-******+**] 1
47 1 3 LEU QD 1 4 LYS H 6.000 5.900 6.100 3.919 3.456 4.115 2.444 4 10 [-**+******] 1
48 1 3 LEU QD 1 5 TYR QR 6.000 5.900 6.100 4.690 4.469 4.955 1.431 7 10 [******+*-*] 1
49 1 3 LEU QD 1 6 CYS HA 6.000 5.900 6.100 2.610 2.026 3.062 3.874 7 10 [***-**+***] 1
50 1 3 LEU QD 1 7 PRO QD 6.000 5.900 6.100 2.005 1.872 2.480 4.028 2 10 [*+***-****] 1
51 1 3 LEU QD 1 24 THR HA 6.000 5.900 6.100 4.230 4.019 4.381 1.881 8 10 [***-***+**] 1
52 1 3 LEU QD 1 25 SER HA 6.000 5.900 6.100 3.229 3.137 3.399 2.763 1 10 [+**-******] 1
53 1 3 LEU QD 1 25 SER QB 6.000 5.900 6.100 2.304 1.905 2.529 3.995 8 10 [-******+**] 1
54 1 3 LEU QD 1 32 CYS QB 6.000 5.900 6.100 2.544 2.157 2.859 3.743 8 10 [******-+**] 1
55 1 3 LEU QD 1 34 LEU QD 6.000 5.900 6.100 2.199 1.851 2.820 4.049 2 10 [*+***-****] 1
56 1 3 LEU QD 1 38 TRP HH2 6.000 5.900 6.100 2.224 2.109 2.407 3.791 3 10 [**+****-**] 1
57 1 3 LEU QD 1 38 TRP HZ2 6.000 5.900 6.100 3.143 2.836 3.412 3.064 3 10 [**+****-**] 1
58 1 3 LEU QD 1 38 TRP HZ3 6.000 5.900 6.100 3.269 2.900 3.616 3.000 2 10 [*+*****-**] 1
59 1 3 LEU QD 1 40 TRP HD1 6.000 5.900 6.100 5.510 5.203 5.774 0.697 7 3 "[ * . + -]" 1
60 1 3 LEU QD 1 40 TRP HE3 6.000 5.900 6.100 3.668 3.433 3.966 2.467 4 10 [***+***-**] 1
61 1 3 LEU QD 1 40 TRP HZ3 6.000 5.900 6.100 2.826 2.346 3.084 3.554 4 10 [***+**-***] 1
62 1 3 LEU HG 1 34 LEU QD 6.000 5.900 6.100 4.173 3.787 5.185 2.113 2 10 [*+***-****] 1
63 1 4 LYS H 1 4 LYS QD 6.000 5.900 6.100 2.445 1.693 4.203 4.207 6 10 [*****+***-] 1
64 1 4 LYS H 1 5 TYR H 6.000 5.900 6.100 2.441 2.269 2.591 3.631 2 10 [*+******-*] 1
65 1 4 LYS HA 1 5 TYR QD 6.000 5.900 6.100 4.341 4.038 4.616 1.862 3 10 [*-+*******] 1
66 1 4 LYS HA 1 26 HIS H 6.000 5.900 6.100 3.742 3.337 4.061 2.563 2 10 [*+******-*] 1
67 1 4 LYS HA 1 26 HIS QB 6.000 5.900 6.100 2.888 2.359 3.667 3.541 2 10 [*+*****-**] 1
68 1 4 LYS QB 1 5 TYR H 6.000 5.900 6.100 2.622 2.427 2.774 3.473 4 10 [***+***-**] 1
69 1 4 LYS QB 1 5 TYR HA 6.000 5.900 6.100 3.493 3.187 3.944 2.713 4 10 [***+**-***] 1
70 1 4 LYS QB 1 5 TYR QR 6.000 5.900 6.100 2.237 1.897 2.624 4.003 3 10 [**+******-] 1
71 1 4 LYS QD 1 5 TYR QR 6.000 5.900 6.100 4.140 3.548 4.820 2.352 3 10 [**+****-**] 1
72 1 4 LYS QE 1 5 TYR QR 6.000 5.900 6.100 4.562 3.701 4.951 2.199 2 10 [*+-*******] 1
73 1 4 LYS QG 1 5 TYR QR 6.000 5.900 6.100 3.365 2.015 3.910 3.885 10 10 [*-*******+] 1
74 1 5 TYR H 1 25 SER QB 6.000 5.900 6.100 3.877 3.274 4.281 2.626 4 10 [***+***-**] 1
75 1 5 TYR H 1 26 HIS QB 6.000 5.900 6.100 3.523 3.484 3.576 2.416 7 10 [******+*-*] 1
76 1 5 TYR HA 1 6 CYS H 6.000 5.900 6.100 2.281 2.192 2.380 3.708 3 10 [**+-******] 1
77 1 5 TYR HA 1 25 SER QB 6.000 5.900 6.100 2.806 2.185 3.843 3.715 4 10 [***+***-**] 1
78 1 5 TYR QB 1 6 CYS H 6.000 5.900 6.100 2.752 2.526 2.962 3.374 4 10 [**-+******] 1
79 1 5 TYR QB 1 6 CYS H 6.000 5.900 6.100 2.746 2.523 2.949 3.377 4 10 [**-+******] 1
80 1 5 TYR QR 1 7 PRO HA 6.000 5.900 6.100 2.991 2.403 3.585 3.497 8 10 [**-****+**] 1
81 1 5 TYR QR 1 7 PRO QB 6.000 5.900 6.100 4.131 3.588 4.670 2.312 2 10 [*+******-*] 1
82 1 5 TYR QR 1 7 PRO QD 6.000 5.900 6.100 3.904 3.606 4.157 2.294 10 10 [**-******+] 1
83 1 5 TYR QR 1 8 LYS H 6.000 5.900 6.100 4.234 3.409 5.146 2.491 8 10 [******-+**] 1
84 1 5 TYR QD 1 6 CYS H 6.000 5.900 6.100 3.829 3.495 4.319 2.405 2 10 [*+-*******] 1
85 1 5 TYR QD 1 6 CYS HA 6.000 5.900 6.100 4.342 4.076 4.730 1.824 10 10 [********-+] 1
86 1 6 CYS H 1 25 SER QB 6.000 5.900 6.100 2.637 2.380 3.318 3.520 2 10 [*+*****-**] 1
87 1 6 CYS HA 1 7 PRO QD 6.000 5.900 6.100 1.904 1.820 1.981 4.080 7 10 [******+-**] 1
88 1 6 CYS HA 1 7 PRO QG 6.000 5.900 6.100 3.810 3.725 3.883 2.175 7 10 [******+-**] 1
89 1 6 CYS HA 1 34 LEU QD 6.000 5.900 6.100 3.710 3.308 4.176 2.592 7 10 [****-*+***] 1
90 1 6 CYS QB 1 12 CYS H 6.000 5.900 6.100 2.969 2.757 3.115 3.143 1 10 [+*-*******] 1
91 1 6 CYS QB 1 32 CYS QB 6.000 5.900 6.100 2.533 2.275 2.855 3.625 3 10 [**+***-***] 1
92 1 7 PRO HA 1 8 LYS H 6.000 5.900 6.100 2.183 2.150 2.264 3.750 4 10 [***+-*****] 1
93 1 7 PRO HA 1 9 ILE H 6.000 5.900 6.100 4.010 3.748 4.343 2.152 2 10 [*+**-*****] 1
94 1 7 PRO QB 1 8 LYS H 6.000 5.900 6.100 3.172 3.035 3.265 2.865 7 10 [******+*-*] 1
95 1 7 PRO QB 1 9 ILE H 6.000 5.900 6.100 2.883 2.572 3.044 3.328 7 10 [***-**+***] 1
96 1 7 PRO QB 1 9 ILE MG 6.000 5.900 6.100 1.886 1.779 2.041 4.121 7 10 [****-*+***] 1
97 1 7 PRO QB 1 10 GLY H 6.000 5.900 6.100 2.577 2.289 3.079 3.611 4 10 [***+**-***] 1
98 1 7 PRO QB 1 34 LEU QB 6.000 5.900 6.100 4.612 4.235 5.156 1.665 8 10 [******-+**] 1
99 1 7 PRO QB 1 34 LEU QD 6.000 5.900 6.100 2.109 1.975 2.723 3.925 5 10 [****+*-***] 1
100 1 7 PRO QB 1 38 TRP HZ2 6.000 5.900 6.100 4.379 3.892 5.001 2.008 8 10 [**-****+**] 1
101 1 7 PRO QD 1 34 LEU QD 6.000 5.900 6.100 2.061 1.780 2.459 4.120 3 10 [**+*-*****] 1
102 1 7 PRO QG 1 9 ILE H 6.000 5.900 6.100 4.879 4.567 5.037 1.333 7 10 [***-**+***] 1
103 1 7 PRO QG 1 10 GLY H 6.000 5.900 6.100 4.298 4.035 4.425 1.865 5 10 [*-**+*****] 1
104 1 7 PRO QG 1 34 LEU QD 6.000 5.900 6.100 1.830 1.703 2.046 4.197 3 10 [**+***-***] 1
105 1 7 PRO QG 1 34 LEU QD 6.000 5.900 6.100 1.909 1.720 2.252 4.180 3 10 [**+***-***] 1
106 1 7 PRO QG 1 38 TRP HH2 6.000 5.900 6.100 4.267 3.942 4.710 1.958 8 10 [**-****+**] 1
107 1 7 PRO QG 1 38 TRP HZ2 6.000 5.900 6.100 2.705 2.107 3.092 3.793 8 10 [**-****+**] 1
108 1 8 LYS H 1 9 ILE H 6.000 5.900 6.100 2.874 2.718 2.998 3.182 2 10 [*+**-*****] 1
109 1 8 LYS HA 1 9 ILE H 6.000 5.900 6.100 3.509 3.447 3.559 2.453 2 10 [*+**-*****] 1
110 1 8 LYS HA 1 10 GLY H 6.000 5.900 6.100 4.124 3.828 4.354 2.072 2 10 [*+*-******] 1
111 1 8 LYS QB 1 9 ILE H 6.000 5.900 6.100 3.061 2.497 3.657 3.403 5 10 [*-**+*****] 1
112 1 8 LYS QB 1 9 ILE MG 6.000 5.900 6.100 4.515 4.080 5.016 1.820 8 10 [*-*****+**] 1
113 1 8 LYS QG 1 9 ILE H 6.000 5.900 6.100 2.980 2.165 3.780 3.735 9 10 [*******-+*] 1
114 1 8 LYS QG 1 9 ILE HA 6.000 5.900 6.100 3.512 3.043 4.125 2.857 7 10 [*-****+***] 1
115 1 9 ILE H 1 10 GLY H 6.000 5.900 6.100 2.657 2.607 2.727 3.293 5 10 [****+*-***] 1
116 1 9 ILE H 1 10 GLY QA 6.000 5.900 6.100 4.547 4.483 4.617 1.417 5 10 [-***+*****] 1
117 1 9 ILE H 1 34 LEU QD 6.000 5.900 6.100 4.008 3.745 4.225 2.155 2 10 [*+***-****] 1
118 1 9 ILE HA 1 10 GLY H 6.000 5.900 6.100 3.505 3.486 3.524 2.414 2 10 [*+*****-**] 1
119 1 9 ILE HB 1 10 GLY H 6.000 5.900 6.100 3.978 3.901 4.078 1.999 4 10 [***+**-***] 1
120 1 9 ILE MD 1 10 GLY QA 6.000 5.900 6.100 2.200 2.072 2.295 3.828 5 10 [*-**+*****] 1
121 1 9 ILE MD 1 38 TRP QB 6.000 5.900 6.100 2.232 2.092 2.325 3.808 5 10 [*-**+*****] 1
122 1 9 ILE MD 1 35 PRO QG 6.000 5.900 6.100 2.632 1.874 3.421 4.026 10 10 [*-*******+] 1
123 1 9 ILE MD 1 38 TRP HA 6.000 5.900 6.100 5.023 3.623 6.030 2.277 8 6 "[ -** +**]" 1
124 1 9 ILE MD 1 38 TRP HD1 6.000 5.900 6.100 4.277 2.688 5.546 3.212 4 9 "[-**+** ***]" 1
125 1 9 ILE QG 1 10 GLY H 6.000 5.900 6.100 3.786 3.623 4.359 2.277 4 10 [***+*****-] 1
126 1 9 ILE QG 1 35 PRO QG 6.000 5.900 6.100 3.019 2.524 3.526 3.376 4 10 [***+*****-] 1
127 1 9 ILE MG 1 10 GLY H 6.000 5.900 6.100 2.028 1.889 2.201 4.011 7 10 [*****-+***] 1
128 1 9 ILE MG 1 10 GLY QA 6.000 5.900 6.100 3.038 2.959 3.160 2.941 10 10 [******-**+] 1
129 1 9 ILE MG 1 34 LEU HA 6.000 5.900 6.100 3.894 3.625 4.152 2.275 9 10 [*****-**+*] 1
130 1 9 ILE MG 1 34 LEU QD 6.000 5.900 6.100 2.002 1.848 2.209 4.052 5 10 [**-*+*****] 1
131 1 9 ILE MG 1 35 PRO QD 6.000 5.900 6.100 3.051 2.593 3.356 3.307 9 10 [*****-**+*] 1
132 1 9 ILE MG 1 35 PRO QG 6.000 5.900 6.100 4.137 3.523 4.561 2.377 9 10 [*****-**+*] 1
133 1 9 ILE MG 1 38 TRP HD1 6.000 5.900 6.100 2.864 2.394 3.720 3.506 10 10 [**-******+] 1
134 1 9 ILE MG 1 38 TRP HE1 6.000 5.900 6.100 3.500 3.007 4.571 2.893 8 10 [**-****+**] 1
135 1 10 GLY H 1 11 TYR H 6.000 5.900 6.100 4.402 4.113 4.571 1.787 2 10 [*+*-******] 1
136 1 10 GLY H 1 34 LEU QD 6.000 5.900 6.100 2.427 2.201 2.769 3.699 1 10 [+****-****] 1
137 1 10 GLY QA 1 11 TYR H 6.000 5.900 6.100 2.189 2.084 2.261 3.816 5 10 [**-*+*****] 1
138 1 10 GLY QA 1 11 TYR QD 6.000 5.900 6.100 3.124 2.623 3.903 3.277 8 10 [-******+**] 1
139 1 10 GLY QA 1 11 TYR QE 6.000 5.900 6.100 3.860 3.326 4.573 2.574 2 10 [-+********] 1
140 1 10 GLY QA 1 33 CYS H 6.000 5.900 6.100 3.944 3.357 4.300 2.543 5 10 [*-**+*****] 1
141 1 10 GLY QA 1 34 LEU QD 6.000 5.900 6.100 2.022 1.818 2.474 4.082 4 10 [***+*-****] 1
142 1 10 GLY QA 1 34 LEU HG 6.000 5.900 6.100 2.513 1.802 2.939 4.098 5 10 [**-*+*****] 1
143 1 10 GLY QA 1 34 LEU HG 6.000 5.900 6.100 2.502 1.801 2.917 4.099 5 10 [**-*+*****] 1
144 1 11 TYR H 1 11 TYR QE 6.000 5.900 6.100 4.514 3.409 4.925 2.491 4 10 [***+***-**] 1
145 1 11 TYR H 1 12 CYS H 6.000 5.900 6.100 4.273 4.145 4.485 1.755 2 10 [*+**-*****] 1
146 1 11 TYR H 1 15 THR MG 6.000 5.900 6.100 2.180 1.971 2.773 3.929 8 10 [*****-*+**] 1
147 1 11 TYR H 1 33 CYS H 6.000 5.900 6.100 2.710 2.346 3.564 3.554 6 10 [***-*+****] 1
148 1 11 TYR H 1 33 CYS QB 6.000 5.900 6.100 2.883 2.272 3.856 3.628 3 10 [**+*-*****] 1
149 1 11 TYR H 1 34 LEU QD 6.000 5.900 6.100 3.754 3.533 4.138 2.367 2 10 [*+**-*****] 1
150 1 11 TYR HA 1 12 CYS H 6.000 5.900 6.100 2.225 2.138 2.303 3.762 5 10 [****+***-*] 1
151 1 11 TYR HA 1 20 GLN QE 6.000 5.900 6.100 2.930 2.533 3.738 3.367 9 10 [******-*+*] 1
152 1 11 TYR QB 1 12 CYS H 6.000 5.900 6.100 3.000 2.797 3.141 3.103 1 10 [+*-*******] 1
153 1 11 TYR QD 1 12 CYS H 6.000 5.900 6.100 4.284 3.479 4.637 2.421 7 10 [***-**+***] 1
154 1 11 TYR QD 1 13 SER QB 6.000 5.900 6.100 5.113 3.625 6.025 2.275 7 3 "[- . + *]" 1
155 1 11 TYR QD 1 20 GLN QE 6.000 5.900 6.100 2.922 1.823 3.711 4.077 2 10 [-+********] 1
156 1 11 TYR QD 1 33 CYS QB 6.000 5.900 6.100 2.902 1.768 3.777 4.132 4 10 [***+-*****] 1
157 1 11 TYR QE 1 13 SER QB 6.000 5.900 6.100 6.154 2.763 7.717 3.137 7 10 [***-**+***] 1
158 1 11 TYR QE 1 16 CYS HA 6.000 5.900 6.100 6.857 3.735 9.041 2.941 8 9 "[*** *-*+**]" 1
159 1 11 TYR QE 1 20 GLN QE 6.000 5.900 6.100 2.886 1.757 3.587 4.143 7 10 [*****-+***] 1
160 1 11 TYR QE 1 33 CYS QB 6.000 5.900 6.100 4.133 2.367 5.459 3.533 1 9 [+-**.*****] 1
161 1 12 CYS HA 1 28 CYS QB 6.000 5.900 6.100 4.187 3.052 5.025 2.848 8 10 [******-+**] 1
162 1 12 CYS HA 1 32 CYS HA 6.000 5.900 6.100 2.230 1.960 2.663 3.940 7 10 [*****-+***] 1
163 1 12 CYS HA 1 33 CYS H 6.000 5.900 6.100 3.001 2.310 3.814 3.590 4 10 [***+-*****] 1
164 1 13 SER HA 1 14 ASN H 6.000 5.900 6.100 2.388 2.294 2.508 3.606 8 10 [**-****+**] 1
165 1 13 SER HA 1 14 ASN QB 6.000 5.900 6.100 4.378 4.201 4.729 1.699 5 10 [****+**-**] 1
166 1 13 SER HA 1 15 THR H 6.000 5.900 6.100 4.176 3.975 4.403 1.925 10 10 [*******-*+] 1
167 1 13 SER HA 1 29 LYS QD 6.000 5.900 6.100 5.730 5.282 5.860 0.618 5 1 "[ + 1]" 1
168 1 13 SER HA 1 30 MET ME 6.000 5.900 6.100 4.294 2.005 6.001 3.895 6 7 "[ ** *+*- *]" 1
169 1 13 SER QB 1 14 ASN H 6.000 5.900 6.100 2.547 2.300 3.130 3.600 4 10 [**-+******] 1
170 1 13 SER QB 1 15 THR H 6.000 5.900 6.100 2.577 2.475 2.729 3.425 10 10 [*******-*+] 1
171 1 13 SER QB 1 15 THR H 6.000 5.900 6.100 2.615 2.493 2.796 3.407 10 10 [**-******+] 1
172 1 14 ASN H 1 15 THR H 6.000 5.900 6.100 2.704 2.610 2.824 3.290 9 10 [*******-+*] 1
173 1 14 ASN HA 1 15 THR H 6.000 5.900 6.100 3.476 3.437 3.540 2.463 10 10 [*******-*+] 1
174 1 14 ASN HA 1 30 MET QB 6.000 5.900 6.100 2.056 1.847 2.692 4.053 1 10 [+*****-***] 1
175 1 14 ASN HA 1 30 MET ME 6.000 5.900 6.100 3.317 1.890 4.173 4.010 10 10 [****-****+] 1
176 1 14 ASN HA 1 30 MET QG 6.000 5.900 6.100 2.518 1.976 3.610 3.924 3 10 [**+******-] 1
177 1 14 ASN QB 1 15 THR H 6.000 5.900 6.100 3.136 2.534 3.547 3.366 8 10 [-******+**] 1
178 1 14 ASN QB 1 15 THR MG 6.000 5.900 6.100 3.127 2.808 3.253 3.092 8 10 [*-*****+**] 1
179 1 14 ASN QB 1 30 MET ME 6.000 5.900 6.100 3.147 2.413 3.653 3.487 10 10 [*****-***+] 1
180 1 14 ASN QB 1 30 MET QB 6.000 5.900 6.100 3.742 3.426 4.299 2.474 9 10 [********+-] 1
181 1 14 ASN QD 1 15 THR MG 6.000 5.900 6.100 3.470 2.188 4.774 3.712 9 10 [*******-+*] 1
182 1 15 THR H 1 16 CYS H 6.000 5.900 6.100 4.258 4.142 4.356 1.758 4 10 [***+***-**] 1
183 1 15 THR HA 1 22 TRP HE3 6.000 5.900 6.100 3.999 3.677 4.348 2.223 3 10 [**+*-*****] 1
184 1 15 THR HA 1 22 TRP HH2 6.000 5.900 6.100 3.211 2.926 3.754 2.974 3 10 [**+**-****] 1
185 1 15 THR HA 1 22 TRP HZ2 6.000 5.900 6.100 4.366 3.706 5.564 2.194 8 9 "[***** -+**]" 1
186 1 15 THR HA 1 22 TRP HZ3 6.000 5.900 6.100 2.942 2.526 3.421 3.374 3 10 [**+***-***] 1
187 1 15 THR HA 1 31 TYR QR 6.000 5.900 6.100 3.445 3.305 3.573 2.595 7 10 [*****-+***] 1
188 1 15 THR HB 1 22 TRP HH2 6.000 5.900 6.100 2.235 2.052 2.385 3.848 9 10 [****-***+*] 1
189 1 15 THR HB 1 22 TRP HZ3 6.000 5.900 6.100 3.831 3.153 4.351 2.747 6 10 [****-+****] 1
190 1 15 THR HB 1 31 TYR QE 6.000 5.900 6.100 6.076 6.027 6.114 0.014 9 0 "[ . 1]" 1
191 1 15 THR MG 1 22 TRP HE3 6.000 5.900 6.100 4.391 4.215 4.721 1.685 7 10 [****-*+***] 1
192 1 15 THR MG 1 22 TRP HZ2 6.000 5.900 6.100 4.067 3.795 5.031 2.105 8 10 [*****-*+**] 1
193 1 15 THR MG 1 22 TRP HZ3 6.000 5.900 6.100 2.364 2.093 2.757 3.807 10 10 [****-****+] 1
194 1 16 CYS H 1 20 GLN QE 6.000 5.900 6.100 5.461 4.923 5.952 0.977 4 3 "[ +-* 1]" 1
195 1 16 CYS H 1 22 TRP HH2 6.000 5.900 6.100 3.353 2.802 3.836 3.098 6 10 [*****+-***] 1
196 1 16 CYS H 1 22 TRP HZ2 6.000 5.900 6.100 3.027 2.085 3.649 3.815 8 10 [*****-*+**] 1
197 1 16 CYS H 1 22 TRP HZ3 6.000 5.900 6.100 3.822 2.745 4.417 3.155 6 10 [*****+*-**] 1
198 1 16 CYS HA 1 17 SER H 6.000 5.900 6.100 2.224 2.153 2.299 3.747 4 10 [***+***-**] 1
199 1 16 CYS HA 1 20 GLN QE 6.000 5.900 6.100 3.324 2.779 3.562 3.121 4 10 [***+***-**] 1
200 1 16 CYS QB 1 17 SER H 6.000 5.900 6.100 2.804 2.588 2.988 3.312 8 10 [***-***+**] 1
201 1 16 CYS QB 1 20 GLN H 6.000 5.900 6.100 4.335 4.089 4.622 1.811 7 10 [******+**-] 1
202 1 16 CYS QB 1 20 GLN QB 6.000 5.900 6.100 2.248 1.962 2.458 3.938 1 10 [+****-****] 1
203 1 16 CYS QB 1 20 GLN QG 6.000 5.900 6.100 2.489 2.248 2.645 3.652 6 10 [*****+**-*] 1
204 1 16 CYS QB 1 22 TRP HA 6.000 5.900 6.100 3.060 2.615 4.098 3.285 2 10 [*+*****-**] 1
205 1 16 CYS QB 1 22 TRP HA 6.000 5.900 6.100 2.763 2.490 3.538 3.410 2 10 [*+*****-**] 1
206 1 16 CYS QB 1 22 TRP HD1 6.000 5.900 6.100 3.224 2.724 3.804 3.176 4 10 [***+*-****] 1
207 1 16 CYS QB 1 22 TRP HE1 6.000 5.900 6.100 3.177 2.693 3.678 3.207 5 10 [****+****-] 1
208 1 16 CYS QB 1 22 TRP HZ2 6.000 5.900 6.100 4.220 3.709 4.544 2.191 6 10 [*****+-***] 1
209 1 16 CYS QB 1 33 CYS QB 6.000 5.900 6.100 2.516 2.256 2.684 3.644 6 10 [*****+**-*] 1
210 1 17 SER H 1 20 GLN QB 6.000 5.900 6.100 3.070 2.741 3.559 3.159 2 10 [*+*****-**] 1
211 1 17 SER H 1 20 GLN QG 6.000 5.900 6.100 3.446 3.216 3.879 2.684 3 10 [**+****-**] 1
212 1 17 SER HA 1 18 LYS H 6.000 5.900 6.100 2.255 2.218 2.312 3.682 8 10 [******-+**] 1
213 1 17 SER HA 1 18 LYS QB 6.000 5.900 6.100 4.501 4.124 4.671 1.776 8 10 [******-+**] 1
214 1 17 SER HA 1 18 LYS QG 6.000 5.900 6.100 4.287 3.728 6.008 2.172 2 8 "[*+*** * *-]" 1
215 1 17 SER QB 1 18 LYS H 6.000 5.900 6.100 3.127 2.851 3.537 3.049 2 10 [*+-*******] 1
216 1 17 SER QB 1 19 THR H 6.000 5.900 6.100 2.941 2.644 3.297 3.256 5 10 [-***+*****] 1
217 1 17 SER QB 1 19 THR MG 6.000 5.900 6.100 3.056 2.108 3.924 3.792 4 10 [***+****-*] 1
218 1 17 SER QB 1 20 GLN H 6.000 5.900 6.100 3.453 2.723 4.039 3.177 1 10 [+*******-*] 1
219 1 17 SER QB 1 20 GLN QE 6.000 5.900 6.100 3.236 2.525 3.897 3.375 10 10 [****-****+] 1
220 1 17 SER QB 1 20 GLN QG 6.000 5.900 6.100 2.622 1.980 3.843 3.920 3 10 [**+*-*****] 1
221 1 18 LYS H 1 19 THR H 6.000 5.900 6.100 2.858 2.785 3.017 3.115 3 10 [-*+*******] 1
222 1 18 LYS H 1 20 GLN QB 6.000 5.900 6.100 2.405 2.043 3.002 3.857 10 10 [****-****+] 1
223 1 18 LYS HA 1 19 THR H 6.000 5.900 6.100 3.516 3.489 3.559 2.411 5 10 [-***+*****] 1
224 1 18 LYS HA 1 19 THR MG 6.000 5.900 6.100 5.326 4.979 6.101 0.921 3 7 "[* +*-** *]" 1
225 1 18 LYS HA 1 22 TRP HE1 6.000 5.900 6.100 2.914 2.399 3.289 3.501 10 10 [***-*****+] 1
226 1 18 LYS QB 1 19 THR H 6.000 5.900 6.100 2.681 2.488 3.433 3.412 8 10 [*******+*-] 1
227 1 18 LYS QB 1 19 THR HA 6.000 5.900 6.100 3.961 3.862 4.291 2.038 1 10 [+********-] 1
228 1 18 LYS QB 1 19 THR MG 6.000 5.900 6.100 4.128 3.307 5.048 2.593 6 10 [*-***+****] 1
229 1 18 LYS QG 1 19 THR H 6.000 5.900 6.100 3.698 2.106 4.086 3.794 10 10 [*******-*+] 1
230 1 18 LYS QG 1 19 THR HA 6.000 5.900 6.100 4.832 3.437 5.265 2.463 10 10 [**-******+] 1
231 1 19 THR H 1 20 GLN H 6.000 5.900 6.100 2.874 2.632 3.156 3.268 2 10 [*+******-*] 1
232 1 19 THR HA 1 20 GLN H 6.000 5.900 6.100 3.215 2.808 3.538 3.092 9 10 [****-***+*] 1
233 1 19 THR HA 1 36 ALA MB 6.000 5.900 6.100 3.218 2.392 3.882 3.508 9 10 [*****-**+*] 1
234 1 19 THR HB 1 36 ALA H 6.000 5.900 6.100 3.067 2.812 3.458 3.088 10 10 [-********+] 1
235 1 19 THR HB 1 36 ALA MB 6.000 5.900 6.100 3.504 2.474 3.939 3.426 8 10 [*-*****+**] 1
236 1 19 THR MG 1 36 ALA H 6.000 5.900 6.100 4.115 2.622 5.634 3.278 9 9 "[***** -*+*]" 1
237 1 20 GLN H 1 21 ILE H 6.000 5.900 6.100 4.389 4.200 4.565 1.700 4 10 [-**+******] 1
238 1 20 GLN HA 1 21 ILE H 6.000 5.900 6.100 2.190 2.139 2.241 3.761 5 10 [****+****-] 1
239 1 20 GLN HA 1 36 ALA HA 6.000 5.900 6.100 3.842 3.188 4.140 2.712 9 10 [*-******+*] 1
240 1 20 GLN QB 1 21 ILE H 6.000 5.900 6.100 2.975 2.787 3.110 3.113 10 10 [*******-*+] 1
241 1 20 GLN QB 1 22 TRP HD1 6.000 5.900 6.100 4.406 3.916 4.755 1.984 8 10 [*****-*+**] 1
242 1 20 GLN QE 1 35 PRO HA 6.000 5.900 6.100 4.194 2.874 5.418 3.026 10 9 "[*** -****+]" 1
243 1 20 GLN QG 1 21 ILE H 6.000 5.900 6.100 4.080 3.914 4.177 1.986 2 10 [*+****-***] 1
244 1 20 GLN QG 1 21 ILE H 6.000 5.900 6.100 3.850 3.230 4.001 2.670 5 10 [****+*-***] 1
245 1 20 GLN QG 1 35 PRO HA 6.000 5.900 6.100 2.578 1.921 3.029 3.979 10 10 [-********+] 1
246 1 20 GLN QG 1 36 ALA H 6.000 5.900 6.100 3.892 3.430 4.204 2.470 9 10 [-*******+*] 1
247 1 21 ILE H 1 34 LEU H 6.000 5.900 6.100 2.857 2.594 3.186 3.306 2 10 [*+***-****] 1
248 1 21 ILE H 1 36 ALA H 6.000 5.900 6.100 4.471 3.924 4.797 1.976 6 10 [-****+****] 1
249 1 21 ILE H 1 36 ALA HA 6.000 5.900 6.100 3.771 3.252 4.097 2.648 6 10 [***-*+****] 1
250 1 21 ILE HA 1 22 TRP H 6.000 5.900 6.100 2.169 2.144 2.195 3.756 8 10 [*-*****+**] 1
251 1 21 ILE HA 1 22 TRP HD1 6.000 5.900 6.100 3.162 2.709 3.312 3.191 6 10 [-****+****] 1
252 1 21 ILE HB 1 22 TRP H 6.000 5.900 6.100 4.192 4.109 4.252 1.791 6 10 [*****+*-**] 1
253 1 21 ILE HB 1 34 LEU H 6.000 5.900 6.100 3.530 2.924 3.940 2.976 4 10 [***+*****-] 1
254 1 21 ILE HB 1 34 LEU QD 6.000 5.900 6.100 3.243 2.685 3.543 3.215 8 10 [******-+**] 1
255 1 21 ILE HB 1 38 TRP HE3 6.000 5.900 6.100 3.089 2.709 3.625 3.191 6 10 [***-*+****] 1
256 1 21 ILE MD 1 22 TRP H 6.000 5.900 6.100 5.121 4.960 5.240 0.940 6 10 [****-+****] 1
257 1 21 ILE MD 1 34 LEU QD 6.000 5.900 6.100 3.723 3.231 3.967 2.669 4 10 [***+*-****] 1
258 1 21 ILE MD 1 36 ALA H 6.000 5.900 6.100 5.265 4.841 5.864 1.059 6 7 "[ ****+* -]" 1
259 1 21 ILE MD 1 36 ALA HA 6.000 5.900 6.100 3.203 2.684 3.842 3.216 6 10 [*****+**-*] 1
260 1 21 ILE MD 1 37 SER H 6.000 5.900 6.100 5.364 4.721 5.846 1.179 6 5 "[ *- *+* 1]" 1
261 1 21 ILE MD 1 38 TRP H 6.000 5.900 6.100 4.259 3.706 4.578 2.194 6 10 [*****+**-*] 1
262 1 21 ILE MD 1 38 TRP QB 6.000 5.900 6.100 2.873 2.387 3.098 3.513 6 10 [-****+****] 1
263 1 21 ILE MD 1 38 TRP QB 6.000 5.900 6.100 2.417 2.035 2.654 3.865 6 10 [-****+****] 1
264 1 21 ILE MD 1 38 TRP HD1 6.000 5.900 6.100 5.958 5.706 6.038 0.194 6 0 "[ . 1]" 1
265 1 21 ILE MD 1 38 TRP HE3 6.000 5.900 6.100 1.967 1.850 2.107 4.050 9 10 [*****-**+*] 1
266 1 21 ILE MD 1 38 TRP HZ3 6.000 5.900 6.100 2.610 2.190 3.682 3.710 9 10 [*****-**+*] 1
267 1 21 ILE MD 1 40 TRP HD1 6.000 5.900 6.100 4.218 3.278 4.777 2.622 6 10 [-****+****] 1
268 1 21 ILE QG 1 22 TRP H 6.000 5.900 6.100 4.142 3.997 4.219 1.903 6 10 [****-+****] 1
269 1 21 ILE QG 1 38 TRP HE3 6.000 5.900 6.100 2.737 2.594 2.971 3.306 10 10 [****-****+] 1
270 1 21 ILE QG 1 36 ALA HA 6.000 5.900 6.100 2.585 1.911 2.930 3.989 6 10 [***-*+****] 1
271 1 21 ILE QG 1 38 TRP HE3 6.000 5.900 6.100 3.557 3.128 3.909 2.772 9 10 [*****-**+*] 1
272 1 21 ILE MG 1 22 TRP H 6.000 5.900 6.100 2.634 2.445 2.779 3.455 4 10 [***+-*****] 1
273 1 21 ILE MG 1 22 TRP HA 6.000 5.900 6.100 3.975 3.765 4.076 2.135 6 10 [***-*+****] 1
274 1 21 ILE MG 1 22 TRP HD1 6.000 5.900 6.100 3.380 2.719 3.598 3.181 6 10 [****-+****] 1
275 1 21 ILE MG 1 23 ALA H 6.000 5.900 6.100 2.708 2.302 4.316 3.598 8 10 [*****-*+**] 1
276 1 21 ILE MG 1 23 ALA HA 6.000 5.900 6.100 3.200 2.870 4.367 3.030 10 10 [*****-***+] 1
277 1 21 ILE MG 1 23 ALA MB 6.000 5.900 6.100 2.439 2.205 2.859 3.695 4 10 [***+*-****] 1
278 1 21 ILE MG 1 36 ALA HA 6.000 5.900 6.100 5.291 4.742 5.619 1.158 6 5 "[ * *+* -]" 1
279 1 21 ILE MG 1 38 TRP HZ3 6.000 5.900 6.100 2.774 2.379 3.272 3.521 8 10 [***-***+**] 1
280 1 21 ILE MG 1 40 TRP HZ2 6.000 5.900 6.100 6.003 5.474 6.086 0.426 6 0 "[ . 1]" 1
281 1 22 TRP H 1 22 TRP HD1 6.000 5.900 6.100 2.189 1.977 2.316 3.923 6 10 [-****+****] 1
282 1 22 TRP H 1 22 TRP HE1 6.000 5.900 6.100 4.748 4.538 4.881 1.362 6 10 [-****+****] 1
283 1 22 TRP H 1 23 ALA H 6.000 5.900 6.100 3.594 3.371 4.519 2.529 10 10 [*****-***+] 1
284 1 22 TRP HA 1 23 ALA H 6.000 5.900 6.100 2.481 2.205 2.591 3.695 6 10 [*****+**-*] 1
285 1 22 TRP HA 1 23 ALA MB 6.000 5.900 6.100 3.802 3.135 4.030 2.765 5 10 [**-*+*****] 1
286 1 22 TRP HA 1 31 TYR QB 6.000 5.900 6.100 3.163 2.740 3.964 3.160 8 10 [*****-*+**] 1
287 1 22 TRP HA 1 34 LEU H 6.000 5.900 6.100 2.135 2.107 2.179 3.793 7 10 [*****-+***] 1
288 1 22 TRP HA 1 34 LEU QD 6.000 5.900 6.100 3.758 2.451 4.303 3.449 5 10 [****+*-***] 1
289 1 22 TRP QB 1 23 ALA H 6.000 5.900 6.100 3.801 2.986 3.906 2.914 6 10 [-****+****] 1
290 1 22 TRP HE3 1 31 TYR QR 6.000 5.900 6.100 2.484 2.279 2.751 3.621 2 10 [*+-*******] 1
291 1 22 TRP HZ3 1 31 TYR QB 6.000 5.900 6.100 4.644 4.321 4.751 1.579 6 10 [*****+*-**] 1
292 1 23 ALA H 1 24 THR H 6.000 5.900 6.100 4.476 4.243 4.576 1.657 6 10 [*****+*-**] 1
293 1 23 ALA H 1 31 TYR QB 6.000 5.900 6.100 4.203 3.256 4.536 2.644 6 10 [*-***+****] 1
294 1 23 ALA H 1 31 TYR QD 6.000 5.900 6.100 4.893 4.143 5.157 1.757 6 10 [*-***+****] 1
295 1 23 ALA H 1 32 CYS H 6.000 5.900 6.100 4.000 2.814 4.394 3.086 6 10 [*-***+****] 1
296 1 23 ALA H 1 32 CYS QB 6.000 5.900 6.100 4.074 3.159 4.449 2.741 6 10 [****-+****] 1
297 1 23 ALA H 1 34 LEU H 6.000 5.900 6.100 4.391 3.745 5.403 2.155 4 9 "[***+* **-*]" 1
298 1 23 ALA H 1 34 LEU QD 6.000 5.900 6.100 3.939 3.032 4.386 2.868 8 10 [*******+-*] 1
299 1 23 ALA HA 1 24 THR H 6.000 5.900 6.100 2.164 2.133 2.197 3.767 10 10 [*****-***+] 1
300 1 23 ALA HA 1 24 THR MG 6.000 5.900 6.100 5.059 3.975 5.499 1.925 5 3 "[* + -1]" 1
301 1 23 ALA MB 1 24 THR H 6.000 5.900 6.100 3.147 2.871 3.415 3.029 6 10 [-****+****] 1
302 1 23 ALA MB 1 24 THR HA 6.000 5.900 6.100 4.326 4.290 4.376 1.610 4 10 [***+*****-] 1
303 1 23 ALA MB 1 31 TYR QD 6.000 5.900 6.100 5.557 5.310 5.824 0.590 3 2 "[ + . - 1]" 1
304 1 23 ALA MB 1 32 CYS H 6.000 5.900 6.100 3.932 3.758 4.258 2.142 1 10 [+***-*****] 1
305 1 23 ALA MB 1 32 CYS QB 6.000 5.900 6.100 2.718 2.240 3.222 3.660 6 10 [****-+****] 1
306 1 23 ALA MB 1 34 LEU QD 6.000 5.900 6.100 2.479 2.081 2.843 3.819 4 10 [***+****-*] 1
307 1 23 ALA MB 1 38 TRP HZ3 6.000 5.900 6.100 2.923 2.681 3.548 3.219 1 10 [+**-******] 1
308 1 24 THR HA 1 25 SER H 6.000 5.900 6.100 2.185 2.145 2.244 3.755 7 10 [******+**-] 1
309 1 24 THR HA 1 31 TYR QR 6.000 5.900 6.100 4.049 3.297 4.556 2.603 1 10 [+****-****] 1
310 1 24 THR HA 1 32 CYS H 6.000 5.900 6.100 3.020 2.465 3.478 3.435 7 10 [******+**-] 1
311 1 24 THR HA 1 32 CYS QB 6.000 5.900 6.100 3.800 3.524 4.081 2.376 7 10 [******+**-] 1
312 1 24 THR HB 1 25 SER H 6.000 5.900 6.100 3.996 3.138 4.343 2.762 5 10 [**-*+*****] 1
313 1 24 THR HB 1 31 TYR QR 6.000 5.900 6.100 5.332 4.408 6.239 1.492 7 5 "[*-* . + *1]" 1
314 1 24 THR MG 1 25 SER H 6.000 5.900 6.100 3.101 2.340 3.997 3.560 4 10 [-**+******] 1
315 1 24 THR MG 1 31 TYR HA 6.000 5.900 6.100 3.724 2.886 4.476 3.014 9 10 [****-***+*] 1
316 1 24 THR MG 1 31 TYR QR 6.000 5.900 6.100 3.896 2.154 4.682 3.746 1 10 [+****-****] 1
317 1 24 THR MG 1 32 CYS H 6.000 5.900 6.100 4.616 3.982 5.160 1.918 9 10 [********+-] 1
318 1 25 SER HA 1 26 HIS H 6.000 5.900 6.100 2.177 2.121 2.256 3.779 6 10 [*****+**-*] 1
319 1 25 SER QB 1 26 HIS H 6.000 5.900 6.100 3.128 2.688 3.677 3.212 9 10 [*******-+*] 1
320 1 25 SER QB 1 28 CYS H 6.000 5.900 6.100 3.940 3.126 4.163 2.774 6 10 [****-+****] 1
321 1 25 SER QB 1 32 CYS QB 6.000 5.900 6.100 2.380 2.003 3.162 3.897 1 10 [+*****-***] 1
322 1 26 HIS HA 1 28 CYS H 6.000 5.900 6.100 3.853 3.344 4.453 2.556 1 10 [+***-*****] 1
323 1 27 GLY QA 1 28 CYS H 6.000 5.900 6.100 2.772 2.613 2.855 3.287 5 10 [-***+*****] 1
324 1 28 CYS HA 1 29 LYS H 6.000 5.900 6.100 2.217 2.126 2.575 3.774 6 10 [*****+***-] 1
325 1 29 LYS QB 1 30 MET QG 6.000 5.900 6.100 3.096 2.473 3.468 3.427 8 10 [*******+*-] 1
326 1 30 MET HA 1 30 MET ME 6.000 5.900 6.100 3.829 1.788 4.422 4.112 1 10 [+***-*****] 1
327 1 30 MET HA 1 31 TYR QR 6.000 5.900 6.100 3.711 3.093 4.038 2.807 6 10 [****-+****] 1
328 1 30 MET QB 1 31 TYR H 6.000 5.900 6.100 1.843 1.723 2.734 4.177 2 10 [*+*******-] 1
329 1 30 MET ME 1 31 TYR QR 6.000 5.900 6.100 4.423 2.305 5.672 3.595 9 9 [***-.***+*] 1
330 1 31 TYR HA 1 32 CYS H 6.000 5.900 6.100 2.303 2.188 2.363 3.712 5 10 [-***+*****] 1
331 1 31 TYR QB 1 32 CYS H 6.000 5.900 6.100 2.535 2.235 2.924 3.665 10 10 [****-****+] 1
332 1 31 TYR QB 1 33 CYS H 6.000 5.900 6.100 4.767 4.452 5.036 1.448 8 10 [******-+**] 1
333 1 31 TYR QD 1 32 CYS H 6.000 5.900 6.100 4.052 3.951 4.190 1.949 1 10 [+***-*****] 1
334 1 32 CYS H 1 33 CYS H 6.000 5.900 6.100 4.352 4.217 4.432 1.683 8 10 [******-+**] 1
335 1 32 CYS QB 1 33 CYS H 6.000 5.900 6.100 3.735 3.520 3.843 2.380 7 10 [******+-**] 1
336 1 33 CYS HA 1 34 LEU QD 6.000 5.900 6.100 3.844 2.454 4.419 3.446 5 10 [****+*-***] 1
337 1 33 CYS QB 1 34 LEU H 6.000 5.900 6.100 3.079 2.804 3.144 3.096 5 10 [****+-****] 1
338 1 34 LEU HA 1 35 PRO QD 6.000 5.900 6.100 1.960 1.904 2.086 3.996 4 10 [***+-*****] 1
339 1 34 LEU HA 1 35 PRO QG 6.000 5.900 6.100 3.868 3.811 3.993 2.089 4 10 [***+-*****] 1
340 1 34 LEU QB 1 35 PRO QD 6.000 5.900 6.100 2.509 2.090 2.922 3.810 5 10 [****+****-] 1
341 1 34 LEU QB 1 38 TRP H 6.000 5.900 6.100 4.296 4.151 4.406 1.749 5 10 [*-**+*****] 1
342 1 34 LEU QB 1 38 TRP QB 6.000 5.900 6.100 2.253 2.105 2.339 3.795 5 10 [****+***-*] 1
343 1 34 LEU QB 1 38 TRP HD1 6.000 5.900 6.100 3.902 3.416 4.216 2.484 5 10 [****+*-***] 1
344 1 34 LEU QD 1 35 PRO QD 6.000 5.900 6.100 2.893 2.465 3.583 3.435 2 10 [*+*****-**] 1
345 1 34 LEU QD 1 38 TRP HD1 6.000 5.900 6.100 3.189 2.631 3.455 3.269 5 10 [****+***-*] 1
346 1 34 LEU QD 1 38 TRP HE3 6.000 5.900 6.100 2.967 2.753 3.073 3.147 4 10 [***+***-**] 1
347 1 34 LEU QD 1 38 TRP HH2 6.000 5.900 6.100 3.124 2.984 3.257 2.916 4 10 [***+-*****] 1
348 1 34 LEU QD 1 38 TRP HZ2 6.000 5.900 6.100 2.900 2.728 3.046 3.172 8 10 [**-****+**] 1
349 1 34 LEU QD 1 38 TRP HZ3 6.000 5.900 6.100 2.955 2.705 3.216 3.195 4 10 [***+-*****] 1
350 1 35 PRO HA 1 36 ALA H 6.000 5.900 6.100 2.222 2.199 2.251 3.701 9 10 [****-***+*] 1
351 1 35 PRO HA 1 36 ALA HA 6.000 5.900 6.100 4.347 4.334 4.365 1.566 4 10 [***+**-***] 1
352 1 35 PRO HA 1 36 ALA MB 6.000 5.900 6.100 4.052 4.011 4.082 1.889 8 10 [*******+*-] 1
353 1 35 PRO HA 1 37 SER H 6.000 5.900 6.100 3.886 3.693 3.984 2.207 7 10 [***-**+***] 1
354 1 35 PRO QB 1 36 ALA H 6.000 5.900 6.100 3.087 3.021 3.193 2.879 5 10 [****+*-***] 1
355 1 35 PRO QB 1 37 SER H 6.000 5.900 6.100 2.674 2.523 2.787 3.377 1 10 [+-********] 1
356 1 35 PRO QB 1 38 TRP H 6.000 5.900 6.100 2.566 2.341 2.710 3.559 2 10 [*+**-*****] 1
357 1 35 PRO QB 1 38 TRP QB 6.000 5.900 6.100 3.234 2.891 3.414 3.009 2 10 [-+********] 1
358 1 35 PRO QG 1 36 ALA H 6.000 5.900 6.100 4.642 4.581 4.673 1.319 8 10 [*******+-*] 1
359 1 35 PRO QG 1 37 SER H 6.000 5.900 6.100 4.670 4.532 4.771 1.368 1 10 [+-********] 1
360 1 35 PRO QG 1 38 TRP H 6.000 5.900 6.100 4.268 4.136 4.429 1.764 7 10 [****-*+***] 1
361 1 35 PRO QG 1 38 TRP HA 6.000 5.900 6.100 5.173 4.835 5.243 1.065 2 10 [*+*******-] 1
362 1 35 PRO QG 1 38 TRP QB 6.000 5.900 6.100 3.797 3.443 3.995 2.457 2 10 [*+**-*****] 1
363 1 36 ALA H 1 37 SER H 6.000 5.900 6.100 2.736 2.682 2.812 3.218 1 10 [+**-******] 1
364 1 36 ALA H 1 38 TRP H 6.000 5.900 6.100 4.206 4.094 4.315 1.806 2 10 [*+****-***] 1
365 1 36 ALA HA 1 37 SER H 6.000 5.900 6.100 3.477 3.435 3.500 2.465 7 10 [***-**+***] 1
366 1 36 ALA HA 1 38 TRP H 6.000 5.900 6.100 3.944 3.751 4.136 2.149 5 10 [****+*-***] 1
367 1 36 ALA MB 1 37 SER H 6.000 5.900 6.100 2.737 2.657 2.866 3.243 2 10 [*+****-***] 1
368 1 36 ALA MB 1 37 SER HA 6.000 5.900 6.100 3.828 3.736 3.930 2.164 8 10 [******-+**] 1
369 1 36 ALA MB 1 37 SER QB 6.000 5.900 6.100 4.138 3.861 4.494 2.039 2 10 [*+*****-**] 1
370 1 36 ALA MB 1 38 TRP H 6.000 5.900 6.100 4.421 4.285 4.596 1.615 5 10 [****+*-***] 1
371 1 37 SER H 1 38 TRP H 6.000 5.900 6.100 2.608 2.526 2.639 3.374 7 10 [*****-+***] 1
372 1 37 SER H 1 38 TRP QB 6.000 5.900 6.100 4.337 4.223 4.393 1.677 7 10 [*****-+***] 1
373 1 37 SER HA 1 38 TRP H 6.000 5.900 6.100 3.472 3.434 3.500 2.466 5 10 [****+*-***] 1
374 1 37 SER QB 1 38 TRP H 6.000 5.900 6.100 2.891 2.665 3.451 3.235 7 10 [******+**-] 1
375 1 38 TRP H 1 38 TRP HD1 6.000 5.900 6.100 4.853 4.770 4.915 1.130 8 10 [*-*****+**] 1
376 1 38 TRP H 1 38 TRP HE3 6.000 5.900 6.100 4.817 4.718 4.926 1.182 1 10 [+****-****] 1
377 1 38 TRP H 1 39 LYS H 6.000 5.900 6.100 4.569 4.518 4.594 1.382 9 10 [-*******+*] 1
378 1 38 TRP HA 1 39 LYS H 6.000 5.900 6.100 2.176 2.155 2.195 3.745 2 10 [-+********] 1
379 1 38 TRP HD1 1 39 LYS H 6.000 5.900 6.100 3.193 2.900 3.702 3.000 7 10 [***-**+***] 1
380 1 38 TRP HE1 1 40 TRP HE3 6.000 5.900 6.100 5.440 5.072 5.871 0.828 1 5 "[+ - ** *]" 1
381 1 38 TRP HE3 1 39 LYS HA 6.000 5.900 6.100 5.151 4.829 5.305 1.071 4 10 [***+*-****] 1
382 1 38 TRP HH2 1 40 TRP HA 6.000 5.900 6.100 3.244 3.046 3.483 2.854 7 10 [******+-**] 1
383 1 38 TRP HH2 1 40 TRP QB 6.000 5.900 6.100 4.193 3.967 4.408 1.933 10 10 [****-****+] 1
384 1 38 TRP HH2 1 40 TRP HE3 6.000 5.900 6.100 2.430 2.216 2.557 3.684 4 10 [***+*-****] 1
385 1 38 TRP HZ2 1 40 TRP HA 6.000 5.900 6.100 3.875 3.488 4.246 2.412 7 10 [***-**+***] 1
386 1 38 TRP HZ2 1 40 TRP HE3 6.000 5.900 6.100 3.303 2.877 3.786 3.023 1 10 [+****-****] 1
387 1 38 TRP HZ3 1 40 TRP HA 6.000 5.900 6.100 3.342 2.865 3.593 3.035 4 10 [***+***-**] 1
388 1 38 TRP HZ3 1 40 TRP QB 6.000 5.900 6.100 2.914 2.286 3.447 3.614 6 10 [-****+****] 1
389 1 39 LYS H 1 39 LYS QD 6.000 5.900 6.100 3.258 2.335 3.920 3.565 3 10 [**+**-****] 1
390 1 39 LYS HA 1 40 TRP H 6.000 5.900 6.100 2.121 2.081 2.207 3.819 7 10 [*****-+***] 1
391 1 39 LYS HA 1 40 TRP HE3 6.000 5.900 6.100 6.040 6.011 6.063 . 0 0 "[ . 1]" 1
392 1 39 LYS QB 1 40 TRP H 6.000 5.900 6.100 3.340 3.063 3.758 2.837 9 10 [*****-**+*] 1
393 1 39 LYS QD 1 40 TRP H 6.000 5.900 6.100 3.799 3.520 4.079 2.380 2 10 [*+******-*] 1
394 1 39 LYS QG 1 40 TRP H 6.000 5.900 6.100 4.569 4.007 4.748 1.893 3 10 [**+*****-*] 1
395 1 40 TRP H 1 41 LYS H 6.000 5.900 6.100 3.908 3.773 3.982 2.127 3 10 [-*+*******] 1
396 1 40 TRP HA 1 41 LYS H 6.000 5.900 6.100 3.225 3.182 3.298 2.718 5 10 [**-*+*****] 1
397 1 40 TRP QB 1 41 LYS H 6.000 5.900 6.100 2.126 2.051 2.221 3.849 3 10 [*-+*******] 1
398 1 40 TRP HD1 1 41 LYS QD 6.000 5.900 6.100 4.475 4.092 4.921 1.808 7 10 [****-*+***] 1
399 1 41 LYS H 1 41 LYS QD 6.000 5.900 6.100 3.876 3.679 4.028 2.221 7 10 [*-****+***] 1
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