NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
607803 |
2n6o   |
25775 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2n6o
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 436
_Distance_constraint_stats_list.Viol_count 263
_Distance_constraint_stats_list.Viol_total 90.270
_Distance_constraint_stats_list.Viol_max 0.101
_Distance_constraint_stats_list.Viol_rms 0.0053
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0005
_Distance_constraint_stats_list.Viol_average_violations_only 0.0172
_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 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 2 CYS 0.092 0.008 5 0 "[ . 1 . 2]"
1 3 ARG 1.116 0.059 6 0 "[ . 1 . 2]"
1 4 TYR 0.657 0.034 3 0 "[ . 1 . 2]"
1 5 LEU 0.031 0.008 20 0 "[ . 1 . 2]"
1 6 PHE 0.000 0.000 . 0 "[ . 1 . 2]"
1 7 GLY 1.053 0.059 6 0 "[ . 1 . 2]"
1 8 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 9 CYS 0.293 0.022 10 0 "[ . 1 . 2]"
1 10 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 11 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 12 THR 0.005 0.003 20 0 "[ . 1 . 2]"
1 13 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 14 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
1 15 CYS 0.136 0.014 3 0 "[ . 1 . 2]"
1 16 CYS 0.130 0.010 18 0 "[ . 1 . 2]"
1 17 LYS 0.053 0.016 17 0 "[ . 1 . 2]"
1 18 HIS 0.000 0.000 . 0 "[ . 1 . 2]"
1 19 LEU 0.730 0.034 3 0 "[ . 1 . 2]"
1 20 SER 0.005 0.002 16 0 "[ . 1 . 2]"
1 21 CYS 0.294 0.022 10 0 "[ . 1 . 2]"
1 22 ARG 0.067 0.006 5 0 "[ . 1 . 2]"
1 23 SER 0.005 0.003 20 0 "[ . 1 . 2]"
1 24 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
1 25 TRP 0.069 0.006 5 0 "[ . 1 . 2]"
1 26 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 27 TYR 0.024 0.004 4 0 "[ . 1 . 2]"
1 28 CYS 0.147 0.014 14 0 "[ . 1 . 2]"
1 29 ALA 0.029 0.008 20 0 "[ . 1 . 2]"
1 30 TRP 1.994 0.101 19 0 "[ . 1 . 2]"
1 31 ASP 1.966 0.101 19 0 "[ . 1 . 2]"
1 32 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 33 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 34 PHE 0.000 0.000 . 0 "[ . 1 . 2]"
1 35 SER 0.000 0.000 . 0 "[ . 1 . 2]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 1 GLU HA 1 2 CYS H . . 3.000 2.399 2.140 2.942 . 0 0 "[ . 1 . 2]" 1
2 1 1 GLU QB 1 2 CYS H . . 3.930 3.423 2.289 3.910 . 0 0 "[ . 1 . 2]" 1
3 1 1 GLU QG 1 2 CYS H . . 4.840 3.953 2.273 4.815 . 0 0 "[ . 1 . 2]" 1
4 1 2 CYS H 1 2 CYS HB2 . . 4.050 2.718 2.592 2.873 . 0 0 "[ . 1 . 2]" 1
5 1 2 CYS H 1 2 CYS QB . . 3.420 2.657 2.540 2.802 . 0 0 "[ . 1 . 2]" 1
6 1 2 CYS H 1 2 CYS HB3 . . 4.050 3.752 3.604 3.888 . 0 0 "[ . 1 . 2]" 1
7 1 2 CYS H 1 3 ARG H . . 4.650 4.491 4.353 4.618 . 0 0 "[ . 1 . 2]" 1
8 1 2 CYS HA 1 3 ARG H . . 3.140 2.239 2.200 2.301 . 0 0 "[ . 1 . 2]" 1
9 1 2 CYS HA 1 16 CYS HB2 . . 5.080 4.240 4.208 4.275 . 0 0 "[ . 1 . 2]" 1
10 1 2 CYS QB 1 3 ARG H . . 3.360 2.827 2.652 2.949 . 0 0 "[ . 1 . 2]" 1
11 1 2 CYS QB 1 15 CYS HA . . 4.550 4.016 3.965 4.095 . 0 0 "[ . 1 . 2]" 1
12 1 2 CYS QB 1 16 CYS H . . 3.790 2.664 2.635 2.713 . 0 0 "[ . 1 . 2]" 1
13 1 2 CYS QB 1 16 CYS HA . . 4.660 4.263 4.253 4.278 . 0 0 "[ . 1 . 2]" 1
14 1 2 CYS QB 1 17 LYS H . . 4.360 3.863 3.792 3.938 . 0 0 "[ . 1 . 2]" 1
15 1 2 CYS HB2 1 3 ARG H . . 4.050 3.819 3.695 3.911 . 0 0 "[ . 1 . 2]" 1
16 1 2 CYS HB2 1 16 CYS H . . 4.370 4.374 4.368 4.378 0.008 5 0 "[ . 1 . 2]" 1
17 1 2 CYS HB3 1 3 ARG H . . 4.050 2.913 2.717 3.051 . 0 0 "[ . 1 . 2]" 1
18 1 2 CYS HB3 1 16 CYS H . . 4.370 2.687 2.657 2.740 . 0 0 "[ . 1 . 2]" 1
19 1 3 ARG H 1 3 ARG HB2 . . 4.070 2.875 2.829 2.937 . 0 0 "[ . 1 . 2]" 1
20 1 3 ARG H 1 3 ARG HB3 . . 3.960 3.873 3.856 3.896 . 0 0 "[ . 1 . 2]" 1
21 1 3 ARG H 1 3 ARG HD2 . . 5.490 5.250 5.188 5.324 . 0 0 "[ . 1 . 2]" 1
22 1 3 ARG H 1 3 ARG HD3 . . 5.250 5.155 5.060 5.251 0.001 4 0 "[ . 1 . 2]" 1
23 1 3 ARG H 1 3 ARG HG2 . . 3.580 3.117 3.031 3.205 . 0 0 "[ . 1 . 2]" 1
24 1 3 ARG H 1 3 ARG HG3 . . 3.830 3.302 3.168 3.438 . 0 0 "[ . 1 . 2]" 1
25 1 3 ARG H 1 15 CYS HA . . 3.780 3.431 3.346 3.583 . 0 0 "[ . 1 . 2]" 1
26 1 3 ARG HA 1 3 ARG HD2 . . 4.300 4.281 4.210 4.323 0.023 6 0 "[ . 1 . 2]" 1
27 1 3 ARG HA 1 3 ARG HD3 . . 3.870 3.496 3.271 3.763 . 0 0 "[ . 1 . 2]" 1
28 1 3 ARG HA 1 3 ARG HG2 . . 3.990 2.628 2.607 2.649 . 0 0 "[ . 1 . 2]" 1
29 1 3 ARG HA 1 3 ARG HG3 . . 4.060 3.744 3.704 3.780 . 0 0 "[ . 1 . 2]" 1
30 1 3 ARG HA 1 4 TYR H . . 2.880 2.509 2.505 2.513 . 0 0 "[ . 1 . 2]" 1
31 1 3 ARG HA 1 4 TYR HB3 . . 4.880 4.843 4.832 4.854 . 0 0 "[ . 1 . 2]" 1
32 1 3 ARG HA 1 4 TYR QD . . 5.060 3.868 3.807 3.937 . 0 0 "[ . 1 . 2]" 1
33 1 3 ARG HB2 1 3 ARG HD2 . . 3.940 3.011 2.848 3.137 . 0 0 "[ . 1 . 2]" 1
34 1 3 ARG HB2 1 3 ARG HD3 . . 3.910 3.644 3.588 3.720 . 0 0 "[ . 1 . 2]" 1
35 1 3 ARG HB2 1 3 ARG HG2 . . 3.000 2.893 2.852 2.936 . 0 0 "[ . 1 . 2]" 1
36 1 3 ARG HB2 1 4 TYR H . . 3.960 3.192 3.132 3.251 . 0 0 "[ . 1 . 2]" 1
37 1 3 ARG HB2 1 7 GLY H . . 4.840 4.279 4.248 4.324 . 0 0 "[ . 1 . 2]" 1
38 1 3 ARG HB2 1 7 GLY HA2 . . 3.950 3.986 3.976 4.009 0.059 6 0 "[ . 1 . 2]" 1
39 1 3 ARG HB2 1 7 GLY HA3 . . 4.220 2.432 2.409 2.474 . 0 0 "[ . 1 . 2]" 1
40 1 3 ARG HB2 1 15 CYS HA . . 5.080 5.086 5.070 5.094 0.014 3 0 "[ . 1 . 2]" 1
41 1 3 ARG HB3 1 3 ARG HD2 . . 4.000 2.384 2.263 2.476 . 0 0 "[ . 1 . 2]" 1
42 1 3 ARG HB3 1 3 ARG HD3 . . 3.910 2.483 2.363 2.656 . 0 0 "[ . 1 . 2]" 1
43 1 3 ARG HB3 1 3 ARG HG3 . . 2.940 2.886 2.843 2.930 . 0 0 "[ . 1 . 2]" 1
44 1 3 ARG HB3 1 4 TYR H . . 4.390 2.313 2.286 2.335 . 0 0 "[ . 1 . 2]" 1
45 1 3 ARG HB3 1 4 TYR HB3 . . 5.500 5.423 5.367 5.490 . 0 0 "[ . 1 . 2]" 1
46 1 3 ARG HB3 1 7 GLY H . . 4.260 3.990 3.953 4.014 . 0 0 "[ . 1 . 2]" 1
47 1 3 ARG HB3 1 7 GLY HA2 . . 4.170 2.970 2.912 3.000 . 0 0 "[ . 1 . 2]" 1
48 1 3 ARG HD2 1 4 TYR H . . 5.020 4.622 4.522 4.713 . 0 0 "[ . 1 . 2]" 1
49 1 3 ARG HD2 1 7 GLY HA2 . . 4.260 3.305 3.208 3.401 . 0 0 "[ . 1 . 2]" 1
50 1 3 ARG HD2 1 8 GLY H . . 5.500 4.369 4.057 4.625 . 0 0 "[ . 1 . 2]" 1
51 1 3 ARG HD3 1 7 GLY HA2 . . 4.730 4.064 3.883 4.219 . 0 0 "[ . 1 . 2]" 1
52 1 3 ARG HG2 1 7 GLY HA2 . . 5.500 5.481 5.395 5.514 0.014 18 0 "[ . 1 . 2]" 1
53 1 3 ARG HG3 1 4 TYR H . . 5.200 4.941 4.934 4.947 . 0 0 "[ . 1 . 2]" 1
54 1 3 ARG HG3 1 7 GLY HA2 . . 5.270 5.149 5.011 5.291 0.021 3 0 "[ . 1 . 2]" 1
55 1 3 ARG HG3 1 8 GLY H . . 4.910 4.752 4.696 4.827 . 0 0 "[ . 1 . 2]" 1
56 1 4 TYR H 1 4 TYR HB2 . . 3.730 3.528 3.525 3.531 . 0 0 "[ . 1 . 2]" 1
57 1 4 TYR H 1 4 TYR HB3 . . 3.460 3.113 3.081 3.162 . 0 0 "[ . 1 . 2]" 1
58 1 4 TYR H 1 4 TYR QD . . 4.160 2.699 2.676 2.787 . 0 0 "[ . 1 . 2]" 1
59 1 4 TYR H 1 7 GLY HA2 . . 5.370 3.665 3.576 3.731 . 0 0 "[ . 1 . 2]" 1
60 1 4 TYR H 1 8 GLY H . . 5.270 4.874 4.770 4.975 . 0 0 "[ . 1 . 2]" 1
61 1 4 TYR HA 1 4 TYR QD . . 3.710 3.681 3.675 3.688 . 0 0 "[ . 1 . 2]" 1
62 1 4 TYR HA 1 5 LEU HA . . 4.570 4.315 4.314 4.317 . 0 0 "[ . 1 . 2]" 1
63 1 4 TYR HA 1 19 LEU MD1 . . 3.410 2.177 2.149 2.235 . 0 0 "[ . 1 . 2]" 1
64 1 4 TYR HA 1 19 LEU MD2 . . 4.780 3.986 3.943 4.108 . 0 0 "[ . 1 . 2]" 1
65 1 4 TYR HB2 1 5 LEU H . . 3.260 1.946 1.932 1.952 . 0 0 "[ . 1 . 2]" 1
66 1 4 TYR HB2 1 5 LEU HB3 . . 4.670 3.911 3.823 3.973 . 0 0 "[ . 1 . 2]" 1
67 1 4 TYR HB2 1 19 LEU MD1 . . 4.340 3.608 3.591 3.631 . 0 0 "[ . 1 . 2]" 1
68 1 4 TYR HB2 1 19 LEU MD2 . . 4.550 4.425 4.355 4.513 . 0 0 "[ . 1 . 2]" 1
69 1 4 TYR HB3 1 5 LEU H . . 3.690 3.243 3.227 3.250 . 0 0 "[ . 1 . 2]" 1
70 1 4 TYR HB3 1 19 LEU MD1 . . 4.630 3.707 3.651 3.786 . 0 0 "[ . 1 . 2]" 1
71 1 4 TYR QD 1 5 LEU H . . 4.150 3.441 3.432 3.446 . 0 0 "[ . 1 . 2]" 1
72 1 4 TYR QD 1 5 LEU HB2 . . 5.170 4.971 4.901 5.050 . 0 0 "[ . 1 . 2]" 1
73 1 4 TYR QD 1 5 LEU HB3 . . 4.330 4.124 4.083 4.173 . 0 0 "[ . 1 . 2]" 1
74 1 4 TYR QD 1 6 PHE HA . . 4.670 3.909 3.890 3.929 . 0 0 "[ . 1 . 2]" 1
75 1 4 TYR QD 1 6 PHE HB2 . . 4.700 2.233 2.164 2.303 . 0 0 "[ . 1 . 2]" 1
76 1 4 TYR QD 1 6 PHE HB3 . . 4.630 3.718 3.425 3.866 . 0 0 "[ . 1 . 2]" 1
77 1 4 TYR QD 1 6 PHE QD . . 4.640 3.265 2.717 3.919 . 0 0 "[ . 1 . 2]" 1
78 1 4 TYR QD 1 19 LEU MD1 . . 4.610 4.633 4.625 4.644 0.034 3 0 "[ . 1 . 2]" 1
79 1 4 TYR QD 1 19 LEU MD2 . . 5.500 5.510 5.501 5.518 0.018 3 0 "[ . 1 . 2]" 1
80 1 4 TYR QE 1 6 PHE H . . 3.980 3.901 3.891 3.912 . 0 0 "[ . 1 . 2]" 1
81 1 4 TYR QE 1 6 PHE HB2 . . 4.830 2.294 2.087 2.693 . 0 0 "[ . 1 . 2]" 1
82 1 5 LEU H 1 5 LEU HB2 . . 3.280 2.266 2.217 2.342 . 0 0 "[ . 1 . 2]" 1
83 1 5 LEU H 1 5 LEU HB3 . . 3.610 2.778 2.683 2.843 . 0 0 "[ . 1 . 2]" 1
84 1 5 LEU H 1 5 LEU MD1 . . 4.610 4.131 4.110 4.155 . 0 0 "[ . 1 . 2]" 1
85 1 5 LEU H 1 6 PHE H . . 4.580 2.882 2.873 2.890 . 0 0 "[ . 1 . 2]" 1
86 1 5 LEU H 1 19 LEU MD1 . . 3.640 2.502 2.445 2.577 . 0 0 "[ . 1 . 2]" 1
87 1 5 LEU H 1 19 LEU MD2 . . 4.250 2.854 2.732 2.936 . 0 0 "[ . 1 . 2]" 1
88 1 5 LEU HA 1 5 LEU MD1 . . 3.980 3.683 3.622 3.735 . 0 0 "[ . 1 . 2]" 1
89 1 5 LEU HA 1 5 LEU MD2 . . 3.240 2.983 2.826 3.159 . 0 0 "[ . 1 . 2]" 1
90 1 5 LEU HA 1 5 LEU HG . . 3.470 2.414 2.386 2.434 . 0 0 "[ . 1 . 2]" 1
91 1 5 LEU HA 1 19 LEU MD1 . . 3.800 2.810 2.588 2.932 . 0 0 "[ . 1 . 2]" 1
92 1 5 LEU HA 1 19 LEU MD2 . . 3.540 2.498 2.272 2.690 . 0 0 "[ . 1 . 2]" 1
93 1 5 LEU HA 1 28 CYS HB2 . . 4.390 2.083 2.001 2.167 . 0 0 "[ . 1 . 2]" 1
94 1 5 LEU HA 1 28 CYS HB3 . . 5.090 2.357 2.247 2.418 . 0 0 "[ . 1 . 2]" 1
95 1 5 LEU HA 1 29 ALA MB . . 5.340 5.016 4.958 5.045 . 0 0 "[ . 1 . 2]" 1
96 1 5 LEU HB2 1 5 LEU MD2 . . 3.600 3.165 3.142 3.180 . 0 0 "[ . 1 . 2]" 1
97 1 5 LEU HB2 1 6 PHE H . . 4.660 3.613 3.561 3.687 . 0 0 "[ . 1 . 2]" 1
98 1 5 LEU HB2 1 19 LEU MD2 . . 4.120 2.129 2.006 2.236 . 0 0 "[ . 1 . 2]" 1
99 1 5 LEU HB3 1 5 LEU MD1 . . 3.600 2.479 2.398 2.573 . 0 0 "[ . 1 . 2]" 1
100 1 5 LEU HB3 1 6 PHE QD . . 4.090 3.347 2.377 3.900 . 0 0 "[ . 1 . 2]" 1
101 1 5 LEU HB3 1 6 PHE QE . . 4.990 4.014 3.435 4.367 . 0 0 "[ . 1 . 2]" 1
102 1 5 LEU HB3 1 19 LEU MD2 . . 4.680 3.597 3.461 3.681 . 0 0 "[ . 1 . 2]" 1
103 1 5 LEU MD1 1 6 PHE H . . 4.840 4.512 4.469 4.573 . 0 0 "[ . 1 . 2]" 1
104 1 5 LEU MD1 1 6 PHE QD . . 5.090 4.548 3.915 4.870 . 0 0 "[ . 1 . 2]" 1
105 1 5 LEU MD1 1 6 PHE QE . . 4.520 4.113 3.442 4.442 . 0 0 "[ . 1 . 2]" 1
106 1 5 LEU MD2 1 6 PHE H . . 3.720 3.296 3.149 3.393 . 0 0 "[ . 1 . 2]" 1
107 1 5 LEU MD2 1 6 PHE QD . . 4.000 3.208 2.402 3.720 . 0 0 "[ . 1 . 2]" 1
108 1 5 LEU MD2 1 6 PHE QE . . 4.010 3.399 2.634 3.944 . 0 0 "[ . 1 . 2]" 1
109 1 5 LEU MD2 1 19 LEU MD2 . . 4.060 3.944 3.810 4.067 0.007 15 0 "[ . 1 . 2]" 1
110 1 5 LEU MD2 1 27 TYR QD . . 4.620 2.177 2.019 2.451 . 0 0 "[ . 1 . 2]" 1
111 1 5 LEU MD2 1 27 TYR QE . . 4.510 1.906 1.881 1.964 . 0 0 "[ . 1 . 2]" 1
112 1 5 LEU MD2 1 29 ALA HA . . 3.740 3.119 2.950 3.295 . 0 0 "[ . 1 . 2]" 1
113 1 5 LEU MD2 1 29 ALA MB . . 4.050 3.944 3.798 4.058 0.008 20 0 "[ . 1 . 2]" 1
114 1 5 LEU MD2 1 30 TRP H . . 4.040 3.904 3.786 4.041 0.001 15 0 "[ . 1 . 2]" 1
115 1 5 LEU MD2 1 30 TRP HD1 . . 4.570 4.375 4.178 4.485 . 0 0 "[ . 1 . 2]" 1
116 1 5 LEU HG 1 6 PHE H . . 5.500 4.736 4.603 4.825 . 0 0 "[ . 1 . 2]" 1
117 1 5 LEU HG 1 27 TYR QD . . 5.500 4.184 3.961 4.370 . 0 0 "[ . 1 . 2]" 1
118 1 5 LEU HG 1 29 ALA HA . . 4.240 1.997 1.990 2.009 . 0 0 "[ . 1 . 2]" 1
119 1 5 LEU HG 1 29 ALA MB . . 5.090 3.706 3.660 3.734 . 0 0 "[ . 1 . 2]" 1
120 1 5 LEU HG 1 30 TRP H . . 4.570 3.035 2.885 3.187 . 0 0 "[ . 1 . 2]" 1
121 1 5 LEU HG 1 30 TRP HD1 . . 5.140 4.574 4.402 4.831 . 0 0 "[ . 1 . 2]" 1
122 1 6 PHE H 1 6 PHE HB2 . . 3.010 2.434 2.194 2.605 . 0 0 "[ . 1 . 2]" 1
123 1 6 PHE H 1 6 PHE QD . . 4.830 2.645 2.051 3.161 . 0 0 "[ . 1 . 2]" 1
124 1 6 PHE H 1 7 GLY H . . 3.740 2.495 2.472 2.525 . 0 0 "[ . 1 . 2]" 1
125 1 6 PHE H 1 7 GLY HA2 . . 5.100 4.890 4.880 4.900 . 0 0 "[ . 1 . 2]" 1
126 1 6 PHE H 1 19 LEU MD1 . . 5.450 4.745 4.655 4.800 . 0 0 "[ . 1 . 2]" 1
127 1 6 PHE H 1 19 LEU MD2 . . 4.920 4.829 4.761 4.871 . 0 0 "[ . 1 . 2]" 1
128 1 6 PHE H 1 28 CYS HB2 . . 5.200 4.806 4.793 4.831 . 0 0 "[ . 1 . 2]" 1
129 1 6 PHE HA 1 6 PHE QD . . 3.510 2.679 2.185 3.118 . 0 0 "[ . 1 . 2]" 1
130 1 6 PHE HA 1 6 PHE QE . . 4.670 4.542 4.391 4.664 . 0 0 "[ . 1 . 2]" 1
131 1 6 PHE HA 1 27 TYR QD . . 4.370 3.197 2.841 3.428 . 0 0 "[ . 1 . 2]" 1
132 1 7 GLY H 1 8 GLY H . . 5.110 3.131 3.087 3.161 . 0 0 "[ . 1 . 2]" 1
133 1 7 GLY H 1 28 CYS H . . 4.700 4.707 4.692 4.714 0.014 14 0 "[ . 1 . 2]" 1
134 1 7 GLY H 1 28 CYS HB2 . . 4.220 3.875 3.771 3.990 . 0 0 "[ . 1 . 2]" 1
135 1 7 GLY HA3 1 8 GLY H . . 2.730 2.474 2.472 2.475 . 0 0 "[ . 1 . 2]" 1
136 1 8 GLY H 1 9 CYS H . . 5.230 3.775 3.423 3.887 . 0 0 "[ . 1 . 2]" 1
137 1 8 GLY H 1 9 CYS QB . . 5.500 4.501 4.466 4.523 . 0 0 "[ . 1 . 2]" 1
138 1 8 GLY HA2 1 9 CYS H . . 3.560 2.151 2.138 2.163 . 0 0 "[ . 1 . 2]" 1
139 1 8 GLY HA2 1 27 TYR HA . . 4.070 1.995 1.989 1.999 . 0 0 "[ . 1 . 2]" 1
140 1 8 GLY HA2 1 27 TYR HB2 . . 3.730 2.602 2.421 2.695 . 0 0 "[ . 1 . 2]" 1
141 1 8 GLY HA2 1 27 TYR HB3 . . 3.800 3.118 3.073 3.176 . 0 0 "[ . 1 . 2]" 1
142 1 8 GLY HA2 1 28 CYS H . . 3.930 3.112 2.999 3.256 . 0 0 "[ . 1 . 2]" 1
143 1 8 GLY HA3 1 9 CYS H . . 3.500 3.201 3.142 3.373 . 0 0 "[ . 1 . 2]" 1
144 1 8 GLY HA3 1 27 TYR HA . . 3.770 3.714 3.696 3.743 . 0 0 "[ . 1 . 2]" 1
145 1 8 GLY HA3 1 27 TYR HB2 . . 4.900 3.931 3.724 4.043 . 0 0 "[ . 1 . 2]" 1
146 1 8 GLY HA3 1 27 TYR HB3 . . 5.140 4.292 4.227 4.355 . 0 0 "[ . 1 . 2]" 1
147 1 8 GLY HA3 1 28 CYS H . . 4.810 4.698 4.593 4.808 . 0 0 "[ . 1 . 2]" 1
148 1 9 CYS H 1 26 LYS HB2 . . 4.970 4.591 4.468 4.796 . 0 0 "[ . 1 . 2]" 1
149 1 9 CYS H 1 26 LYS HB3 . . 4.740 4.160 4.030 4.337 . 0 0 "[ . 1 . 2]" 1
150 1 9 CYS H 1 27 TYR HA . . 3.740 2.041 1.984 2.108 . 0 0 "[ . 1 . 2]" 1
151 1 9 CYS H 1 27 TYR HB3 . . 5.080 4.048 4.009 4.164 . 0 0 "[ . 1 . 2]" 1
152 1 9 CYS HA 1 10 SER H . . 3.210 2.592 2.591 2.594 . 0 0 "[ . 1 . 2]" 1
153 1 9 CYS HA 1 11 SER H . . 4.490 4.301 4.286 4.309 . 0 0 "[ . 1 . 2]" 1
154 1 9 CYS QB 1 10 SER H . . 3.530 2.016 2.013 2.018 . 0 0 "[ . 1 . 2]" 1
155 1 9 CYS QB 1 10 SER HA . . 4.290 4.260 4.251 4.265 . 0 0 "[ . 1 . 2]" 1
156 1 9 CYS QB 1 10 SER QB . . 4.600 4.264 4.043 4.576 . 0 0 "[ . 1 . 2]" 1
157 1 9 CYS QB 1 11 SER H . . 3.600 2.454 2.438 2.480 . 0 0 "[ . 1 . 2]" 1
158 1 9 CYS QB 1 11 SER QB . . 4.630 4.349 4.269 4.478 . 0 0 "[ . 1 . 2]" 1
159 1 9 CYS QB 1 21 CYS HB2 . . 4.490 4.041 3.988 4.096 . 0 0 "[ . 1 . 2]" 1
160 1 9 CYS QB 1 21 CYS QB . . 3.850 3.768 3.736 3.799 . 0 0 "[ . 1 . 2]" 1
161 1 9 CYS QB 1 21 CYS HB3 . . 4.490 4.505 4.497 4.512 0.022 10 0 "[ . 1 . 2]" 1
162 1 10 SER H 1 10 SER HB2 . . 4.080 3.287 2.374 3.754 . 0 0 "[ . 1 . 2]" 1
163 1 10 SER H 1 10 SER QB . . 3.570 2.634 2.343 3.012 . 0 0 "[ . 1 . 2]" 1
164 1 10 SER H 1 10 SER HB3 . . 4.080 2.881 2.490 3.702 . 0 0 "[ . 1 . 2]" 1
165 1 10 SER H 1 11 SER H . . 3.090 1.957 1.937 1.975 . 0 0 "[ . 1 . 2]" 1
166 1 10 SER HA 1 26 LYS QD . . 4.730 3.767 3.333 4.513 . 0 0 "[ . 1 . 2]" 1
167 1 10 SER QB 1 26 LYS QD . . 4.620 4.076 3.496 4.599 . 0 0 "[ . 1 . 2]" 1
168 1 10 SER HB2 1 11 SER H . . 4.300 3.954 3.046 4.208 . 0 0 "[ . 1 . 2]" 1
169 1 10 SER HB3 1 11 SER H . . 4.300 3.636 3.016 4.251 . 0 0 "[ . 1 . 2]" 1
170 1 11 SER QB 1 12 THR H . . 3.810 2.885 2.398 3.341 . 0 0 "[ . 1 . 2]" 1
171 1 11 SER QB 1 13 SER H . . 3.750 2.702 2.257 3.194 . 0 0 "[ . 1 . 2]" 1
172 1 12 THR H 1 12 THR HB . . 3.840 3.619 3.599 3.627 . 0 0 "[ . 1 . 2]" 1
173 1 12 THR H 1 12 THR MG . . 4.500 2.320 2.079 2.568 . 0 0 "[ . 1 . 2]" 1
174 1 12 THR H 1 21 CYS H . . 5.250 4.714 4.674 4.761 . 0 0 "[ . 1 . 2]" 1
175 1 12 THR H 1 21 CYS HB2 . . 4.760 4.180 4.139 4.207 . 0 0 "[ . 1 . 2]" 1
176 1 12 THR H 1 21 CYS QB . . 4.080 3.177 3.128 3.227 . 0 0 "[ . 1 . 2]" 1
177 1 12 THR H 1 21 CYS HB3 . . 4.760 3.293 3.231 3.351 . 0 0 "[ . 1 . 2]" 1
178 1 12 THR HA 1 12 THR MG . . 3.280 2.354 2.237 2.429 . 0 0 "[ . 1 . 2]" 1
179 1 12 THR HA 1 13 SER H . . 3.490 3.457 3.443 3.463 . 0 0 "[ . 1 . 2]" 1
180 1 12 THR HA 1 15 CYS H . . 4.680 3.253 3.196 3.290 . 0 0 "[ . 1 . 2]" 1
181 1 12 THR HA 1 15 CYS HB2 . . 4.620 3.475 3.349 3.568 . 0 0 "[ . 1 . 2]" 1
182 1 12 THR HA 1 20 SER HA . . 4.170 3.966 3.909 4.032 . 0 0 "[ . 1 . 2]" 1
183 1 12 THR HA 1 21 CYS HB2 . . 3.590 1.998 1.994 2.004 . 0 0 "[ . 1 . 2]" 1
184 1 12 THR HA 1 21 CYS QB . . 3.080 1.903 1.899 1.912 . 0 0 "[ . 1 . 2]" 1
185 1 12 THR HA 1 21 CYS HB3 . . 3.590 2.391 2.375 2.435 . 0 0 "[ . 1 . 2]" 1
186 1 12 THR MG 1 13 SER QB . . 5.500 5.374 5.273 5.475 . 0 0 "[ . 1 . 2]" 1
187 1 12 THR MG 1 15 CYS HB2 . . 4.970 4.573 4.295 4.740 . 0 0 "[ . 1 . 2]" 1
188 1 12 THR MG 1 20 SER HA . . 3.420 3.130 2.776 3.419 . 0 0 "[ . 1 . 2]" 1
189 1 12 THR MG 1 20 SER QB . . 3.520 3.361 3.071 3.519 . 0 0 "[ . 1 . 2]" 1
190 1 12 THR MG 1 21 CYS H . . 3.890 2.300 1.985 2.565 . 0 0 "[ . 1 . 2]" 1
191 1 12 THR MG 1 21 CYS QB . . 4.020 2.496 2.347 2.619 . 0 0 "[ . 1 . 2]" 1
192 1 12 THR MG 1 23 SER H . . 5.340 5.113 4.990 5.259 . 0 0 "[ . 1 . 2]" 1
193 1 12 THR MG 1 23 SER QB . . 5.340 5.171 4.866 5.343 0.003 20 0 "[ . 1 . 2]" 1
194 1 13 SER H 1 13 SER QB . . 3.350 2.244 2.144 2.369 . 0 0 "[ . 1 . 2]" 1
195 1 13 SER QB 1 14 ASP H . . 4.110 3.109 2.952 3.631 . 0 0 "[ . 1 . 2]" 1
196 1 15 CYS H 1 15 CYS HB2 . . 3.490 2.469 2.436 2.493 . 0 0 "[ . 1 . 2]" 1
197 1 15 CYS HA 1 16 CYS H . . 3.230 2.141 2.139 2.146 . 0 0 "[ . 1 . 2]" 1
198 1 15 CYS HA 1 19 LEU HB2 . . 4.630 3.476 3.265 3.621 . 0 0 "[ . 1 . 2]" 1
199 1 15 CYS HA 1 19 LEU MD1 . . 5.040 3.434 3.320 3.533 . 0 0 "[ . 1 . 2]" 1
200 1 15 CYS HB2 1 16 CYS H . . 4.500 4.350 4.306 4.403 . 0 0 "[ . 1 . 2]" 1
201 1 15 CYS HB2 1 19 LEU HB2 . . 3.760 3.629 3.608 3.641 . 0 0 "[ . 1 . 2]" 1
202 1 15 CYS HB2 1 19 LEU HB3 . . 4.790 4.746 4.626 4.784 . 0 0 "[ . 1 . 2]" 1
203 1 15 CYS HB2 1 19 LEU MD1 . . 5.070 4.768 4.720 4.838 . 0 0 "[ . 1 . 2]" 1
204 1 15 CYS HB2 1 20 SER HA . . 5.130 3.465 3.376 3.634 . 0 0 "[ . 1 . 2]" 1
205 1 15 CYS HB2 1 28 CYS HA . . 5.500 4.939 4.888 4.999 . 0 0 "[ . 1 . 2]" 1
206 1 15 CYS HB3 1 16 CYS H . . 4.000 3.561 3.490 3.645 . 0 0 "[ . 1 . 2]" 1
207 1 15 CYS HB3 1 17 LYS H . . 5.210 3.697 3.585 3.813 . 0 0 "[ . 1 . 2]" 1
208 1 15 CYS HB3 1 19 LEU H . . 5.370 2.535 2.367 2.634 . 0 0 "[ . 1 . 2]" 1
209 1 15 CYS HB3 1 19 LEU HB2 . . 3.290 1.993 1.988 1.995 . 0 0 "[ . 1 . 2]" 1
210 1 15 CYS HB3 1 19 LEU HB3 . . 3.820 3.432 3.334 3.471 . 0 0 "[ . 1 . 2]" 1
211 1 15 CYS HB3 1 19 LEU MD1 . . 4.480 3.275 3.189 3.387 . 0 0 "[ . 1 . 2]" 1
212 1 15 CYS HB3 1 19 LEU HG . . 4.760 4.291 4.232 4.327 . 0 0 "[ . 1 . 2]" 1
213 1 15 CYS HB3 1 28 CYS HB3 . . 4.600 4.028 3.901 4.240 . 0 0 "[ . 1 . 2]" 1
214 1 16 CYS H 1 16 CYS HB2 . . 3.870 2.675 2.607 2.730 . 0 0 "[ . 1 . 2]" 1
215 1 16 CYS H 1 16 CYS HB3 . . 3.850 3.777 3.742 3.794 . 0 0 "[ . 1 . 2]" 1
216 1 16 CYS H 1 17 LYS H . . 5.320 1.897 1.889 1.950 . 0 0 "[ . 1 . 2]" 1
217 1 16 CYS H 1 19 LEU MD1 . . 3.920 3.575 3.484 3.673 . 0 0 "[ . 1 . 2]" 1
218 1 16 CYS HA 1 17 LYS H . . 3.400 3.348 3.334 3.374 . 0 0 "[ . 1 . 2]" 1
219 1 16 CYS HA 1 17 LYS HA . . 4.690 4.627 4.625 4.633 . 0 0 "[ . 1 . 2]" 1
220 1 16 CYS HA 1 19 LEU MD1 . . 5.500 5.473 5.421 5.510 0.010 18 0 "[ . 1 . 2]" 1
221 1 16 CYS HB2 1 17 LYS H . . 3.600 3.338 3.264 3.376 . 0 0 "[ . 1 . 2]" 1
222 1 16 CYS HB3 1 17 LYS H . . 4.330 4.233 4.155 4.289 . 0 0 "[ . 1 . 2]" 1
223 1 17 LYS H 1 17 LYS HB2 . . 3.680 2.347 2.291 2.664 . 0 0 "[ . 1 . 2]" 1
224 1 17 LYS H 1 17 LYS QB . . 3.020 2.297 2.247 2.604 . 0 0 "[ . 1 . 2]" 1
225 1 17 LYS H 1 17 LYS HB3 . . 3.680 3.391 2.763 3.672 . 0 0 "[ . 1 . 2]" 1
226 1 17 LYS H 1 17 LYS QD . . 5.490 3.869 2.195 4.602 . 0 0 "[ . 1 . 2]" 1
227 1 17 LYS H 1 17 LYS QG . . 4.080 3.327 2.178 4.096 0.016 17 0 "[ . 1 . 2]" 1
228 1 17 LYS H 1 18 HIS H . . 3.730 3.032 3.025 3.060 . 0 0 "[ . 1 . 2]" 1
229 1 17 LYS H 1 19 LEU MD1 . . 4.290 2.743 2.669 2.810 . 0 0 "[ . 1 . 2]" 1
230 1 17 LYS HA 1 17 LYS QD . . 4.280 2.541 2.081 3.984 . 0 0 "[ . 1 . 2]" 1
231 1 17 LYS HA 1 17 LYS HG2 . . 4.180 3.035 2.458 3.610 . 0 0 "[ . 1 . 2]" 1
232 1 17 LYS HA 1 17 LYS QG . . 3.520 2.476 2.203 3.068 . 0 0 "[ . 1 . 2]" 1
233 1 17 LYS HA 1 17 LYS HG3 . . 4.180 3.104 2.227 3.858 . 0 0 "[ . 1 . 2]" 1
234 1 17 LYS HA 1 18 HIS H . . 2.980 2.826 2.814 2.829 . 0 0 "[ . 1 . 2]" 1
235 1 17 LYS HA 1 18 HIS HA . . 4.930 4.796 4.792 4.802 . 0 0 "[ . 1 . 2]" 1
236 1 17 LYS QB 1 17 LYS QD . . 3.230 2.239 1.998 2.558 . 0 0 "[ . 1 . 2]" 1
237 1 17 LYS QB 1 18 HIS H . . 4.020 3.841 3.834 3.862 . 0 0 "[ . 1 . 2]" 1
238 1 17 LYS QB 1 30 TRP HH2 . . 5.340 3.387 2.887 4.099 . 0 0 "[ . 1 . 2]" 1
239 1 17 LYS HB2 1 18 HIS H . . 4.580 4.313 4.181 4.546 . 0 0 "[ . 1 . 2]" 1
240 1 17 LYS HB3 1 18 HIS H . . 4.580 4.328 4.177 4.517 . 0 0 "[ . 1 . 2]" 1
241 1 17 LYS QD 1 18 HIS H . . 5.500 4.895 4.573 5.496 . 0 0 "[ . 1 . 2]" 1
242 1 17 LYS QG 1 18 HIS H . . 4.890 4.650 4.373 4.828 . 0 0 "[ . 1 . 2]" 1
243 1 17 LYS QG 1 30 TRP HH2 . . 5.320 4.445 2.852 5.321 0.001 1 0 "[ . 1 . 2]" 1
244 1 18 HIS H 1 18 HIS HD2 . . 5.140 3.657 2.894 4.811 . 0 0 "[ . 1 . 2]" 1
245 1 18 HIS H 1 19 LEU H . . 3.920 2.654 2.600 2.750 . 0 0 "[ . 1 . 2]" 1
246 1 18 HIS H 1 19 LEU HG . . 4.620 4.409 4.332 4.539 . 0 0 "[ . 1 . 2]" 1
247 1 18 HIS HA 1 18 HIS HD2 . . 4.430 3.074 2.211 4.292 . 0 0 "[ . 1 . 2]" 1
248 1 18 HIS QB 1 19 LEU MD1 . . 5.340 4.759 4.623 4.886 . 0 0 "[ . 1 . 2]" 1
249 1 18 HIS QB 1 30 TRP HE3 . . 4.220 3.788 3.661 4.011 . 0 0 "[ . 1 . 2]" 1
250 1 18 HIS QB 1 30 TRP HH2 . . 4.790 3.617 3.392 3.967 . 0 0 "[ . 1 . 2]" 1
251 1 18 HIS HB2 1 30 TRP HZ3 . . 4.340 2.433 1.997 3.621 . 0 0 "[ . 1 . 2]" 1
252 1 18 HIS HB3 1 30 TRP HZ3 . . 4.340 3.083 2.012 3.801 . 0 0 "[ . 1 . 2]" 1
253 1 19 LEU H 1 19 LEU HB2 . . 3.530 2.592 2.492 2.703 . 0 0 "[ . 1 . 2]" 1
254 1 19 LEU H 1 19 LEU HB3 . . 4.130 3.737 3.672 3.811 . 0 0 "[ . 1 . 2]" 1
255 1 19 LEU H 1 19 LEU MD2 . . 4.510 4.198 4.074 4.296 . 0 0 "[ . 1 . 2]" 1
256 1 19 LEU H 1 19 LEU HG . . 3.570 2.936 2.736 3.095 . 0 0 "[ . 1 . 2]" 1
257 1 19 LEU HA 1 19 LEU MD1 . . 4.720 3.911 3.885 3.927 . 0 0 "[ . 1 . 2]" 1
258 1 19 LEU HA 1 19 LEU HG . . 3.940 2.767 2.706 2.805 . 0 0 "[ . 1 . 2]" 1
259 1 19 LEU HA 1 30 TRP HE3 . . 4.860 3.888 3.807 3.929 . 0 0 "[ . 1 . 2]" 1
260 1 19 LEU HA 1 31 ASP H . . 4.680 4.534 4.484 4.608 . 0 0 "[ . 1 . 2]" 1
261 1 19 LEU HB2 1 19 LEU MD1 . . 3.450 2.051 2.010 2.096 . 0 0 "[ . 1 . 2]" 1
262 1 19 LEU HB2 1 20 SER H . . 4.550 3.549 3.486 3.631 . 0 0 "[ . 1 . 2]" 1
263 1 19 LEU HB2 1 28 CYS HB2 . . 4.710 4.050 4.002 4.150 . 0 0 "[ . 1 . 2]" 1
264 1 19 LEU HB2 1 28 CYS HB3 . . 4.020 2.558 2.484 2.705 . 0 0 "[ . 1 . 2]" 1
265 1 19 LEU HB3 1 19 LEU MD1 . . 3.630 2.753 2.725 2.785 . 0 0 "[ . 1 . 2]" 1
266 1 19 LEU HB3 1 19 LEU MD2 . . 3.620 2.159 1.980 2.195 . 0 0 "[ . 1 . 2]" 1
267 1 19 LEU HB3 1 20 SER H . . 4.020 2.398 2.359 2.433 . 0 0 "[ . 1 . 2]" 1
268 1 19 LEU HB3 1 28 CYS HB2 . . 4.260 3.750 3.732 3.757 . 0 0 "[ . 1 . 2]" 1
269 1 19 LEU HB3 1 28 CYS HB3 . . 3.620 1.994 1.989 1.998 . 0 0 "[ . 1 . 2]" 1
270 1 19 LEU HB3 1 29 ALA H . . 4.770 2.187 1.983 2.282 . 0 0 "[ . 1 . 2]" 1
271 1 19 LEU MD1 1 28 CYS HB2 . . 4.330 2.993 2.915 3.095 . 0 0 "[ . 1 . 2]" 1
272 1 19 LEU MD1 1 28 CYS HB3 . . 3.870 2.343 2.205 2.522 . 0 0 "[ . 1 . 2]" 1
273 1 19 LEU MD1 1 30 TRP HE3 . . 5.200 5.077 5.018 5.139 . 0 0 "[ . 1 . 2]" 1
274 1 19 LEU MD1 1 30 TRP HH2 . . 4.330 4.321 4.276 4.337 0.007 19 0 "[ . 1 . 2]" 1
275 1 19 LEU MD1 1 30 TRP HZ2 . . 5.500 4.279 4.024 4.394 . 0 0 "[ . 1 . 2]" 1
276 1 19 LEU MD1 1 30 TRP HZ3 . . 4.910 4.742 4.649 4.854 . 0 0 "[ . 1 . 2]" 1
277 1 19 LEU MD2 1 28 CYS HB2 . . 4.360 3.651 3.610 3.702 . 0 0 "[ . 1 . 2]" 1
278 1 19 LEU MD2 1 28 CYS HB3 . . 3.960 2.597 2.432 2.691 . 0 0 "[ . 1 . 2]" 1
279 1 19 LEU MD2 1 29 ALA MB . . 4.820 3.996 3.811 4.086 . 0 0 "[ . 1 . 2]" 1
280 1 19 LEU MD2 1 30 TRP H . . 4.540 3.101 3.028 3.188 . 0 0 "[ . 1 . 2]" 1
281 1 19 LEU MD2 1 30 TRP QB . . 4.560 3.403 3.325 3.437 . 0 0 "[ . 1 . 2]" 1
282 1 19 LEU MD2 1 30 TRP HD1 . . 4.800 3.770 3.574 3.847 . 0 0 "[ . 1 . 2]" 1
283 1 19 LEU MD2 1 30 TRP HE3 . . 3.810 3.026 2.894 3.110 . 0 0 "[ . 1 . 2]" 1
284 1 19 LEU MD2 1 30 TRP HH2 . . 4.480 4.097 3.973 4.424 . 0 0 "[ . 1 . 2]" 1
285 1 19 LEU MD2 1 30 TRP HZ3 . . 4.490 3.821 3.749 3.987 . 0 0 "[ . 1 . 2]" 1
286 1 19 LEU MD2 1 31 ASP H . . 4.330 4.029 3.991 4.074 . 0 0 "[ . 1 . 2]" 1
287 1 19 LEU HG 1 30 TRP HE3 . . 4.330 3.940 3.872 4.032 . 0 0 "[ . 1 . 2]" 1
288 1 19 LEU HG 1 30 TRP HH2 . . 5.500 4.237 4.072 4.323 . 0 0 "[ . 1 . 2]" 1
289 1 19 LEU HG 1 30 TRP HZ3 . . 4.670 3.669 3.633 3.700 . 0 0 "[ . 1 . 2]" 1
290 1 20 SER H 1 20 SER QB . . 3.910 2.560 2.437 2.924 . 0 0 "[ . 1 . 2]" 1
291 1 20 SER H 1 29 ALA H . . 4.610 1.899 1.892 1.931 . 0 0 "[ . 1 . 2]" 1
292 1 20 SER H 1 29 ALA MB . . 5.180 2.916 2.836 3.028 . 0 0 "[ . 1 . 2]" 1
293 1 20 SER HA 1 21 CYS H . . 3.300 2.138 2.137 2.142 . 0 0 "[ . 1 . 2]" 1
294 1 20 SER HA 1 21 CYS HB2 . . 5.470 4.277 4.254 4.297 . 0 0 "[ . 1 . 2]" 1
295 1 20 SER HA 1 21 CYS QB . . 4.800 4.045 4.030 4.060 . 0 0 "[ . 1 . 2]" 1
296 1 20 SER HA 1 21 CYS HB3 . . 5.470 4.987 4.968 5.008 . 0 0 "[ . 1 . 2]" 1
297 1 20 SER HA 1 29 ALA MB . . 4.650 4.567 4.484 4.652 0.002 16 0 "[ . 1 . 2]" 1
298 1 20 SER QB 1 21 CYS H . . 3.570 3.423 3.379 3.571 0.001 15 0 "[ . 1 . 2]" 1
299 1 20 SER QB 1 21 CYS HA . . 5.190 4.635 4.500 5.080 . 0 0 "[ . 1 . 2]" 1
300 1 20 SER QB 1 29 ALA MB . . 4.860 2.883 2.414 3.656 . 0 0 "[ . 1 . 2]" 1
301 1 21 CYS H 1 21 CYS HB2 . . 3.630 2.296 2.279 2.330 . 0 0 "[ . 1 . 2]" 1
302 1 21 CYS H 1 21 CYS HB3 . . 3.630 2.862 2.849 2.879 . 0 0 "[ . 1 . 2]" 1
303 1 21 CYS H 1 22 ARG H . . 5.070 4.342 4.242 4.451 . 0 0 "[ . 1 . 2]" 1
304 1 21 CYS HA 1 22 ARG H . . 3.250 2.160 2.140 2.192 . 0 0 "[ . 1 . 2]" 1
305 1 21 CYS HB2 1 28 CYS HA . . 5.500 3.685 3.629 3.739 . 0 0 "[ . 1 . 2]" 1
306 1 21 CYS HB3 1 28 CYS HA . . 5.500 4.761 4.709 4.813 . 0 0 "[ . 1 . 2]" 1
307 1 22 ARG H 1 22 ARG HB2 . . 3.400 2.416 2.239 2.541 . 0 0 "[ . 1 . 2]" 1
308 1 22 ARG H 1 22 ARG HB3 . . 4.000 3.594 3.528 3.643 . 0 0 "[ . 1 . 2]" 1
309 1 22 ARG H 1 22 ARG HG2 . . 4.070 3.022 2.189 3.725 . 0 0 "[ . 1 . 2]" 1
310 1 22 ARG H 1 22 ARG QG . . 3.290 2.497 2.164 2.828 . 0 0 "[ . 1 . 2]" 1
311 1 22 ARG H 1 22 ARG HG3 . . 4.070 2.988 2.344 3.625 . 0 0 "[ . 1 . 2]" 1
312 1 22 ARG H 1 27 TYR H . . 4.340 2.964 2.730 3.206 . 0 0 "[ . 1 . 2]" 1
313 1 22 ARG H 1 28 CYS HA . . 4.470 3.679 3.543 3.833 . 0 0 "[ . 1 . 2]" 1
314 1 22 ARG H 1 29 ALA H . . 5.380 4.599 4.477 5.097 . 0 0 "[ . 1 . 2]" 1
315 1 22 ARG HA 1 22 ARG HD2 . . 4.950 3.904 2.382 4.864 . 0 0 "[ . 1 . 2]" 1
316 1 22 ARG HA 1 22 ARG QD . . 4.220 3.469 2.363 4.190 . 0 0 "[ . 1 . 2]" 1
317 1 22 ARG HA 1 22 ARG HD3 . . 4.950 4.139 3.304 4.611 . 0 0 "[ . 1 . 2]" 1
318 1 22 ARG HA 1 22 ARG HG2 . . 4.050 2.516 2.258 2.912 . 0 0 "[ . 1 . 2]" 1
319 1 22 ARG HA 1 22 ARG QG . . 3.450 2.458 2.219 2.828 . 0 0 "[ . 1 . 2]" 1
320 1 22 ARG HA 1 22 ARG HG3 . . 4.050 3.477 2.979 3.834 . 0 0 "[ . 1 . 2]" 1
321 1 22 ARG HB2 1 22 ARG QD . . 3.570 2.920 2.321 3.520 . 0 0 "[ . 1 . 2]" 1
322 1 22 ARG HB2 1 22 ARG HE . . 4.160 3.797 3.471 4.161 0.001 1 0 "[ . 1 . 2]" 1
323 1 22 ARG HB2 1 22 ARG QG . . 2.420 2.203 2.135 2.353 . 0 0 "[ . 1 . 2]" 1
324 1 22 ARG HB2 1 25 TRP H . . 3.970 3.070 2.754 3.379 . 0 0 "[ . 1 . 2]" 1
325 1 22 ARG HB2 1 25 TRP HB2 . . 4.740 3.603 3.088 3.872 . 0 0 "[ . 1 . 2]" 1
326 1 22 ARG HB2 1 26 LYS H . . 5.120 3.581 3.202 3.857 . 0 0 "[ . 1 . 2]" 1
327 1 22 ARG HB2 1 27 TYR H . . 4.300 3.275 3.046 3.518 . 0 0 "[ . 1 . 2]" 1
328 1 22 ARG HB2 1 27 TYR QD . . 4.080 3.126 2.788 3.436 . 0 0 "[ . 1 . 2]" 1
329 1 22 ARG HB2 1 27 TYR QE . . 3.490 3.075 2.865 3.413 . 0 0 "[ . 1 . 2]" 1
330 1 22 ARG HB3 1 22 ARG HE . . 4.010 2.740 2.461 3.500 . 0 0 "[ . 1 . 2]" 1
331 1 22 ARG HB3 1 24 ASP QB . . 4.830 2.879 2.653 3.105 . 0 0 "[ . 1 . 2]" 1
332 1 22 ARG HB3 1 25 TRP H . . 4.540 3.223 2.953 3.522 . 0 0 "[ . 1 . 2]" 1
333 1 22 ARG HB3 1 25 TRP HD1 . . 5.500 5.461 5.066 5.506 0.006 5 0 "[ . 1 . 2]" 1
334 1 22 ARG HB3 1 26 LYS H . . 5.030 4.144 3.874 4.397 . 0 0 "[ . 1 . 2]" 1
335 1 22 ARG HB3 1 27 TYR H . . 5.430 4.723 4.411 4.999 . 0 0 "[ . 1 . 2]" 1
336 1 22 ARG HD2 1 27 TYR QE . . 5.500 5.039 4.121 5.504 0.004 4 0 "[ . 1 . 2]" 1
337 1 22 ARG HD3 1 27 TYR QE . . 5.500 4.204 2.549 5.501 0.001 14 0 "[ . 1 . 2]" 1
338 1 22 ARG HE 1 22 ARG QG . . 3.680 2.544 2.185 3.297 . 0 0 "[ . 1 . 2]" 1
339 1 22 ARG QG 1 25 TRP HB2 . . 5.340 4.940 3.995 5.342 0.002 10 0 "[ . 1 . 2]" 1
340 1 22 ARG QG 1 27 TYR H . . 4.910 4.603 4.115 4.862 . 0 0 "[ . 1 . 2]" 1
341 1 22 ARG QG 1 27 TYR QD . . 4.810 4.382 3.670 4.779 . 0 0 "[ . 1 . 2]" 1
342 1 22 ARG QG 1 27 TYR QE . . 4.330 3.634 2.605 4.294 . 0 0 "[ . 1 . 2]" 1
343 1 23 SER H 1 23 SER HB2 . . 3.550 3.013 2.359 3.550 . 0 0 "[ . 1 . 2]" 1
344 1 23 SER H 1 23 SER QB . . 3.040 2.391 2.196 2.858 . 0 0 "[ . 1 . 2]" 1
345 1 23 SER H 1 23 SER HB3 . . 3.550 2.599 2.246 3.031 . 0 0 "[ . 1 . 2]" 1
346 1 23 SER H 1 24 ASP H . . 3.850 2.519 2.460 2.532 . 0 0 "[ . 1 . 2]" 1
347 1 23 SER QB 1 24 ASP H . . 4.250 3.490 3.110 3.760 . 0 0 "[ . 1 . 2]" 1
348 1 24 ASP H 1 24 ASP HB2 . . 3.610 2.412 2.220 2.749 . 0 0 "[ . 1 . 2]" 1
349 1 24 ASP H 1 24 ASP HB3 . . 3.610 3.182 2.487 3.607 . 0 0 "[ . 1 . 2]" 1
350 1 25 TRP H 1 25 TRP HB2 . . 3.830 2.272 2.239 2.298 . 0 0 "[ . 1 . 2]" 1
351 1 25 TRP H 1 25 TRP HB3 . . 4.070 3.511 3.465 3.543 . 0 0 "[ . 1 . 2]" 1
352 1 25 TRP H 1 25 TRP HD1 . . 4.860 3.142 2.937 3.304 . 0 0 "[ . 1 . 2]" 1
353 1 25 TRP H 1 26 LYS H . . 3.480 2.169 2.130 2.254 . 0 0 "[ . 1 . 2]" 1
354 1 25 TRP HA 1 25 TRP HD1 . . 3.980 3.134 2.994 3.284 . 0 0 "[ . 1 . 2]" 1
355 1 25 TRP HA 1 25 TRP HE3 . . 4.390 4.251 4.121 4.391 0.001 3 0 "[ . 1 . 2]" 1
356 1 25 TRP HB2 1 25 TRP HE3 . . 4.210 3.821 3.743 3.870 . 0 0 "[ . 1 . 2]" 1
357 1 25 TRP HB2 1 27 TYR H . . 4.650 3.915 3.755 4.018 . 0 0 "[ . 1 . 2]" 1
358 1 25 TRP HB2 1 27 TYR QD . . 4.260 2.296 2.230 2.365 . 0 0 "[ . 1 . 2]" 1
359 1 25 TRP HB2 1 27 TYR QE . . 4.330 2.143 2.104 2.189 . 0 0 "[ . 1 . 2]" 1
360 1 25 TRP HB3 1 25 TRP HE3 . . 4.210 2.402 2.399 2.406 . 0 0 "[ . 1 . 2]" 1
361 1 25 TRP HB3 1 25 TRP HZ3 . . 4.850 4.824 4.821 4.827 . 0 0 "[ . 1 . 2]" 1
362 1 25 TRP HB3 1 27 TYR HB3 . . 4.090 3.428 3.391 3.468 . 0 0 "[ . 1 . 2]" 1
363 1 25 TRP HB3 1 27 TYR QD . . 4.010 2.545 2.444 2.690 . 0 0 "[ . 1 . 2]" 1
364 1 25 TRP HB3 1 27 TYR QE . . 3.890 3.332 3.256 3.486 . 0 0 "[ . 1 . 2]" 1
365 1 25 TRP HE3 1 27 TYR QE . . 4.560 4.547 4.417 4.562 0.002 8 0 "[ . 1 . 2]" 1
366 1 26 LYS H 1 26 LYS HB2 . . 4.030 3.698 3.683 3.708 . 0 0 "[ . 1 . 2]" 1
367 1 26 LYS H 1 26 LYS QD . . 5.330 4.720 4.665 4.751 . 0 0 "[ . 1 . 2]" 1
368 1 26 LYS H 1 26 LYS HG2 . . 3.770 3.154 2.956 3.315 . 0 0 "[ . 1 . 2]" 1
369 1 26 LYS H 1 26 LYS HG3 . . 3.770 3.073 2.917 3.274 . 0 0 "[ . 1 . 2]" 1
370 1 26 LYS H 1 27 TYR H . . 3.930 2.753 2.717 2.785 . 0 0 "[ . 1 . 2]" 1
371 1 26 LYS HA 1 26 LYS HD2 . . 5.080 4.549 4.047 4.952 . 0 0 "[ . 1 . 2]" 1
372 1 26 LYS HA 1 26 LYS QD . . 4.420 3.987 3.838 4.192 . 0 0 "[ . 1 . 2]" 1
373 1 26 LYS HA 1 26 LYS HD3 . . 5.080 4.512 4.097 4.820 . 0 0 "[ . 1 . 2]" 1
374 1 26 LYS HA 1 26 LYS HG2 . . 3.530 2.628 2.574 2.693 . 0 0 "[ . 1 . 2]" 1
375 1 26 LYS HA 1 26 LYS HG3 . . 3.530 3.378 3.266 3.513 . 0 0 "[ . 1 . 2]" 1
376 1 26 LYS HB2 1 27 TYR H . . 4.960 4.311 4.284 4.334 . 0 0 "[ . 1 . 2]" 1
377 1 26 LYS HB2 1 27 TYR QD . . 5.170 5.040 5.010 5.081 . 0 0 "[ . 1 . 2]" 1
378 1 27 TYR H 1 27 TYR QD . . 2.400 2.025 1.997 2.051 . 0 0 "[ . 1 . 2]" 1
379 1 27 TYR H 1 27 TYR QE . . 4.260 4.164 4.154 4.181 . 0 0 "[ . 1 . 2]" 1
380 1 27 TYR HA 1 27 TYR QD . . 4.360 3.669 3.656 3.676 . 0 0 "[ . 1 . 2]" 1
381 1 27 TYR HA 1 28 CYS H . . 3.260 2.268 2.209 2.323 . 0 0 "[ . 1 . 2]" 1
382 1 27 TYR HB2 1 28 CYS H . . 3.650 2.869 2.725 3.043 . 0 0 "[ . 1 . 2]" 1
383 1 27 TYR HB3 1 28 CYS H . . 4.220 4.114 4.033 4.208 . 0 0 "[ . 1 . 2]" 1
384 1 27 TYR QD 1 28 CYS H . . 4.250 3.924 3.767 4.110 . 0 0 "[ . 1 . 2]" 1
385 1 27 TYR QD 1 29 ALA HA . . 4.990 4.867 4.756 4.970 . 0 0 "[ . 1 . 2]" 1
386 1 27 TYR QD 1 29 ALA MB . . 5.280 4.518 4.453 4.608 . 0 0 "[ . 1 . 2]" 1
387 1 27 TYR QE 1 29 ALA HA . . 4.470 4.225 4.086 4.313 . 0 0 "[ . 1 . 2]" 1
388 1 27 TYR QE 1 29 ALA MB . . 4.710 3.842 3.710 3.966 . 0 0 "[ . 1 . 2]" 1
389 1 28 CYS H 1 28 CYS HB2 . . 3.560 2.269 2.240 2.306 . 0 0 "[ . 1 . 2]" 1
390 1 28 CYS H 1 28 CYS HB3 . . 3.980 3.540 3.527 3.554 . 0 0 "[ . 1 . 2]" 1
391 1 28 CYS HB3 1 29 ALA H . . 4.460 2.706 2.413 2.856 . 0 0 "[ . 1 . 2]" 1
392 1 29 ALA H 1 29 ALA MB . . 3.660 2.579 2.505 2.639 . 0 0 "[ . 1 . 2]" 1
393 1 29 ALA HA 1 30 TRP H . . 3.250 2.218 2.205 2.229 . 0 0 "[ . 1 . 2]" 1
394 1 29 ALA MB 1 30 TRP H . . 3.520 2.842 2.801 2.937 . 0 0 "[ . 1 . 2]" 1
395 1 29 ALA MB 1 30 TRP QB . . 4.870 4.295 4.270 4.350 . 0 0 "[ . 1 . 2]" 1
396 1 29 ALA MB 1 34 PHE QD . . 4.050 3.210 2.196 3.687 . 0 0 "[ . 1 . 2]" 1
397 1 29 ALA MB 1 34 PHE QE . . 4.010 2.517 1.983 3.400 . 0 0 "[ . 1 . 2]" 1
398 1 30 TRP H 1 30 TRP HB2 . . 3.710 2.145 2.140 2.153 . 0 0 "[ . 1 . 2]" 1
399 1 30 TRP H 1 30 TRP HB3 . . 3.710 3.443 3.440 3.445 . 0 0 "[ . 1 . 2]" 1
400 1 30 TRP H 1 30 TRP HD1 . . 4.430 3.908 3.877 3.952 . 0 0 "[ . 1 . 2]" 1
401 1 30 TRP HA 1 30 TRP HD1 . . 4.910 4.404 4.403 4.405 . 0 0 "[ . 1 . 2]" 1
402 1 30 TRP HA 1 30 TRP HE3 . . 3.900 2.125 2.121 2.127 . 0 0 "[ . 1 . 2]" 1
403 1 30 TRP HA 1 31 ASP H . . 3.490 2.433 2.432 2.434 . 0 0 "[ . 1 . 2]" 1
404 1 30 TRP HA 1 32 GLY H . . 5.500 3.291 3.202 3.458 . 0 0 "[ . 1 . 2]" 1
405 1 30 TRP QB 1 30 TRP HE3 . . 3.570 3.051 3.050 3.053 . 0 0 "[ . 1 . 2]" 1
406 1 30 TRP QB 1 31 ASP H . . 4.270 2.456 2.454 2.458 . 0 0 "[ . 1 . 2]" 1
407 1 30 TRP QB 1 34 PHE QE . . 4.690 4.193 3.274 4.514 . 0 0 "[ . 1 . 2]" 1
408 1 30 TRP QB 1 34 PHE HZ . . 5.340 3.938 2.585 4.931 . 0 0 "[ . 1 . 2]" 1
409 1 30 TRP HB2 1 34 PHE QE . . 5.500 4.524 3.417 4.942 . 0 0 "[ . 1 . 2]" 1
410 1 30 TRP HB3 1 34 PHE QE . . 5.500 4.977 4.193 5.392 . 0 0 "[ . 1 . 2]" 1
411 1 30 TRP HD1 1 31 ASP H . . 5.500 5.598 5.596 5.601 0.101 19 0 "[ . 1 . 2]" 1
412 1 30 TRP HE3 1 31 ASP H . . 4.670 1.937 1.933 1.941 . 0 0 "[ . 1 . 2]" 1
413 1 30 TRP HE3 1 32 GLY H . . 4.560 3.630 3.540 3.697 . 0 0 "[ . 1 . 2]" 1
414 1 31 ASP H 1 31 ASP HB2 . . 3.980 3.502 2.987 3.706 . 0 0 "[ . 1 . 2]" 1
415 1 31 ASP H 1 31 ASP QB . . 3.450 3.257 2.877 3.402 . 0 0 "[ . 1 . 2]" 1
416 1 31 ASP H 1 31 ASP HB3 . . 3.980 3.902 3.640 3.981 0.001 20 0 "[ . 1 . 2]" 1
417 1 31 ASP H 1 32 GLY H . . 4.450 2.738 2.682 2.803 . 0 0 "[ . 1 . 2]" 1
418 1 31 ASP QB 1 32 GLY H . . 3.960 3.812 3.769 3.868 . 0 0 "[ . 1 . 2]" 1
419 1 31 ASP HB2 1 32 GLY H . . 4.560 4.208 4.038 4.540 . 0 0 "[ . 1 . 2]" 1
420 1 31 ASP HB3 1 32 GLY H . . 4.560 4.422 4.061 4.560 . 0 0 "[ . 1 . 2]" 1
421 1 33 THR H 1 33 THR HB . . 4.130 3.171 2.550 3.650 . 0 0 "[ . 1 . 2]" 1
422 1 33 THR H 1 33 THR MG . . 3.940 3.134 2.251 3.795 . 0 0 "[ . 1 . 2]" 1
423 1 33 THR HA 1 33 THR MG . . 3.570 2.197 2.038 2.380 . 0 0 "[ . 1 . 2]" 1
424 1 33 THR HA 1 34 PHE H . . 3.400 2.286 2.174 2.476 . 0 0 "[ . 1 . 2]" 1
425 1 33 THR HB 1 34 PHE H . . 4.250 3.185 2.253 3.963 . 0 0 "[ . 1 . 2]" 1
426 1 33 THR HB 1 34 PHE HA . . 5.500 4.635 4.185 5.098 . 0 0 "[ . 1 . 2]" 1
427 1 33 THR MG 1 34 PHE H . . 4.640 2.911 1.956 4.010 . 0 0 "[ . 1 . 2]" 1
428 1 34 PHE H 1 34 PHE QB . . 3.260 2.368 2.166 2.562 . 0 0 "[ . 1 . 2]" 1
429 1 34 PHE H 1 34 PHE QD . . 4.470 3.178 2.365 3.705 . 0 0 "[ . 1 . 2]" 1
430 1 34 PHE HA 1 34 PHE QD . . 4.080 2.575 2.184 3.038 . 0 0 "[ . 1 . 2]" 1
431 1 34 PHE HA 1 34 PHE QE . . 4.560 4.411 4.224 4.556 . 0 0 "[ . 1 . 2]" 1
432 1 34 PHE HA 1 35 SER H . . 3.290 2.226 2.139 2.350 . 0 0 "[ . 1 . 2]" 1
433 1 34 PHE HA 1 35 SER HA . . 5.500 4.381 4.294 4.477 . 0 0 "[ . 1 . 2]" 1
434 1 34 PHE HA 1 35 SER QB . . 5.340 4.249 3.953 4.603 . 0 0 "[ . 1 . 2]" 1
435 1 34 PHE QB 1 35 SER H . . 4.300 3.102 2.521 3.785 . 0 0 "[ . 1 . 2]" 1
436 1 34 PHE QD 1 35 SER H . . 4.860 3.633 3.013 4.767 . 0 0 "[ . 1 . 2]" 1
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