NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
629338 |
5oqs   |
34170 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_5oqs
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 767
_Distance_constraint_stats_list.Viol_count 1528
_Distance_constraint_stats_list.Viol_total 1963.767
_Distance_constraint_stats_list.Viol_max 0.804
_Distance_constraint_stats_list.Viol_rms 0.0340
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0064
_Distance_constraint_stats_list.Viol_average_violations_only 0.0643
_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 2 GLU 0.121 0.023 18 0 "[ . 1 . 2]"
1 3 TYR 5.930 0.585 12 1 "[ . 1 + . 2]"
1 4 LYS 12.383 0.467 3 0 "[ . 1 . 2]"
1 5 GLY 11.209 0.467 3 0 "[ . 1 . 2]"
1 6 GLU 0.185 0.072 10 0 "[ . 1 . 2]"
1 7 CYS 2.096 0.632 20 1 "[ . 1 . +]"
1 8 PHE 0.792 0.104 20 0 "[ . 1 . 2]"
1 9 THR 3.704 0.160 17 0 "[ . 1 . 2]"
1 10 LYS 3.101 0.616 8 4 "[ ** . + 1 - 2]"
1 11 ASP 2.397 0.616 8 4 "[ ** . + 1 - 2]"
1 12 ASN 10.156 0.225 8 0 "[ . 1 . 2]"
1 13 THR 0.929 0.071 19 0 "[ . 1 . 2]"
1 14 CYS 2.742 0.382 20 0 "[ . 1 . 2]"
1 15 LYS 3.081 0.248 18 0 "[ . 1 . 2]"
1 16 TYR 2.148 0.097 10 0 "[ . 1 . 2]"
1 17 LYS 7.868 0.804 18 6 "[ . * * -. +**]"
1 18 ILE 5.407 0.201 13 0 "[ . 1 . 2]"
1 19 ASP 4.014 0.491 15 0 "[ . 1 . 2]"
1 20 GLY 3.348 0.491 15 0 "[ . 1 . 2]"
1 21 LYS 1.204 0.033 12 0 "[ . 1 . 2]"
1 22 THR 0.776 0.033 12 0 "[ . 1 . 2]"
1 23 TYR 7.948 0.151 19 0 "[ . 1 . 2]"
1 24 LEU 1.459 0.248 18 0 "[ . 1 . 2]"
1 25 ALA 1.344 0.092 18 0 "[ . 1 . 2]"
1 26 LYS 4.360 0.192 8 0 "[ . 1 . 2]"
1 27 CYS 5.761 0.175 6 0 "[ . 1 . 2]"
1 28 PRO 3.246 0.152 14 0 "[ . 1 . 2]"
1 29 SER 0.140 0.052 3 0 "[ . 1 . 2]"
1 30 ALA 0.003 0.003 18 0 "[ . 1 . 2]"
1 31 ALA 0.003 0.003 18 0 "[ . 1 . 2]"
1 32 ASN 4.988 0.494 10 0 "[ . 1 . 2]"
1 33 THR 1.575 0.152 14 0 "[ . 1 . 2]"
1 34 LYS 7.432 0.494 10 0 "[ . 1 . 2]"
1 35 CYS 4.135 0.160 17 0 "[ . 1 . 2]"
1 36 GLU 2.395 0.589 3 2 "[ + . 1 .- 2]"
1 37 LYS 2.705 0.237 3 0 "[ . 1 . 2]"
1 38 ASP 0.496 0.034 17 0 "[ . 1 . 2]"
1 39 GLY 1.004 0.076 17 0 "[ . 1 . 2]"
1 40 ASN 3.498 0.589 3 2 "[ + . 1 .- 2]"
1 41 LYS 5.686 0.444 15 0 "[ . 1 . 2]"
1 42 CYS 3.842 0.632 20 1 "[ . 1 . +]"
1 43 THR 4.644 0.255 17 0 "[ . 1 . 2]"
1 44 TYR 5.893 0.356 12 0 "[ . 1 . 2]"
1 45 ASP 1.101 0.084 13 0 "[ . 1 . 2]"
1 46 SER 1.052 0.296 11 0 "[ . 1 . 2]"
1 47 TYR 0.018 0.016 8 0 "[ . 1 . 2]"
1 48 ASN 1.763 0.120 19 0 "[ . 1 . 2]"
1 49 ARG 0.895 0.115 11 0 "[ . 1 . 2]"
1 50 LYS 1.449 0.120 19 0 "[ . 1 . 2]"
1 51 VAL 2.263 0.118 8 0 "[ . 1 . 2]"
1 52 LYS 3.062 0.255 17 0 "[ . 1 . 2]"
1 53 CYS 0.742 0.097 12 0 "[ . 1 . 2]"
1 54 ASP 2.811 0.460 15 0 "[ . 1 . 2]"
1 55 PHE 5.487 0.460 15 0 "[ . 1 . 2]"
1 56 ARG 0.989 0.187 15 0 "[ . 1 . 2]"
1 57 HIS 1.406 0.187 15 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 2 GLU H 1 2 GLU HA . . 2.770 2.699 2.275 2.793 0.023 18 0 "[ . 1 . 2]" 1
2 1 2 GLU HA 1 2 GLU QG . . 3.740 2.197 2.003 2.635 . 0 0 "[ . 1 . 2]" 1
3 1 2 GLU HA 1 3 TYR H . . 3.180 2.385 2.176 2.631 . 0 0 "[ . 1 . 2]" 1
4 1 2 GLU QB 1 3 TYR H . . 4.230 2.661 2.298 3.147 . 0 0 "[ . 1 . 2]" 1
5 1 2 GLU QB 1 43 THR HB . . 4.690 4.582 4.176 4.697 0.007 17 0 "[ . 1 . 2]" 1
6 1 2 GLU QG 1 3 TYR H . . 4.510 3.112 2.150 4.031 . 0 0 "[ . 1 . 2]" 1
7 1 2 GLU QG 1 43 THR HB . . 4.200 3.810 3.254 4.107 . 0 0 "[ . 1 . 2]" 1
8 1 2 GLU QG 1 45 ASP HA . . 5.490 3.540 2.829 4.489 . 0 0 "[ . 1 . 2]" 1
9 1 3 TYR H 1 3 TYR HB2 . . 4.040 2.291 2.278 2.317 . 0 0 "[ . 1 . 2]" 1
10 1 3 TYR H 1 3 TYR HB3 . . 3.630 3.562 3.555 3.578 . 0 0 "[ . 1 . 2]" 1
11 1 3 TYR H 1 3 TYR QD . . 3.550 3.129 2.954 3.332 . 0 0 "[ . 1 . 2]" 1
12 1 3 TYR H 1 3 TYR QE . . 5.360 4.962 4.901 5.067 . 0 0 "[ . 1 . 2]" 1
13 1 3 TYR H 1 44 TYR H . . 3.770 3.666 3.421 3.785 0.015 11 0 "[ . 1 . 2]" 1
14 1 3 TYR H 1 44 TYR HB3 . . 4.910 4.719 3.769 4.925 0.015 5 0 "[ . 1 . 2]" 1
15 1 3 TYR H 1 44 TYR QD . . 5.200 4.580 4.159 4.893 . 0 0 "[ . 1 . 2]" 1
16 1 3 TYR H 1 45 ASP HA . . 4.580 4.504 4.333 4.606 0.026 12 0 "[ . 1 . 2]" 1
17 1 3 TYR H 1 46 SER H . . 5.160 5.148 5.027 5.190 0.030 5 0 "[ . 1 . 2]" 1
18 1 3 TYR HB2 1 4 LYS H . . 4.110 4.129 4.100 4.179 0.069 15 0 "[ . 1 . 2]" 1
19 1 3 TYR HB2 1 16 TYR QD . . 4.060 3.960 3.794 4.129 0.069 15 0 "[ . 1 . 2]" 1
20 1 3 TYR HB2 1 16 TYR QE . . 5.500 5.506 5.252 5.580 0.080 13 0 "[ . 1 . 2]" 1
21 1 3 TYR HB2 1 17 LYS H . . 5.320 5.393 5.334 5.905 0.585 12 1 "[ . 1 + . 2]" 1
22 1 3 TYR HB2 1 44 TYR H . . 5.410 3.595 3.494 3.695 . 0 0 "[ . 1 . 2]" 1
23 1 3 TYR HB2 1 44 TYR HB2 . . 5.100 5.015 4.121 5.130 0.030 19 0 "[ . 1 . 2]" 1
24 1 3 TYR HB2 1 44 TYR HB3 . . 5.040 3.274 2.403 3.398 . 0 0 "[ . 1 . 2]" 1
25 1 3 TYR HB2 1 44 TYR QD . . 4.680 2.857 2.483 3.094 . 0 0 "[ . 1 . 2]" 1
26 1 3 TYR HB3 1 4 LYS H . . 4.490 2.957 2.920 3.037 . 0 0 "[ . 1 . 2]" 1
27 1 3 TYR HB3 1 5 GLY H . . 5.180 5.085 5.018 5.186 0.006 20 0 "[ . 1 . 2]" 1
28 1 3 TYR HB3 1 16 TYR QD . . 3.720 3.547 3.196 3.678 . 0 0 "[ . 1 . 2]" 1
29 1 3 TYR HB3 1 18 ILE MD . . 5.500 3.258 2.719 4.391 . 0 0 "[ . 1 . 2]" 1
30 1 3 TYR HB3 1 44 TYR H . . 4.740 4.816 4.775 5.096 0.356 12 0 "[ . 1 . 2]" 1
31 1 3 TYR HB3 1 44 TYR HB3 . . 4.240 4.198 3.694 4.268 0.028 7 0 "[ . 1 . 2]" 1
32 1 3 TYR HB3 1 44 TYR QD . . 4.330 3.802 3.491 3.875 . 0 0 "[ . 1 . 2]" 1
33 1 3 TYR HB3 1 44 TYR QE . . 5.500 5.502 5.231 5.547 0.047 14 0 "[ . 1 . 2]" 1
34 1 3 TYR QD 1 4 LYS H . . 3.670 3.282 3.239 3.335 . 0 0 "[ . 1 . 2]" 1
35 1 3 TYR QD 1 16 TYR QD . . 4.820 4.180 3.909 4.340 . 0 0 "[ . 1 . 2]" 1
36 1 3 TYR QD 1 18 ILE MD . . 4.920 2.712 2.539 3.201 . 0 0 "[ . 1 . 2]" 1
37 1 3 TYR QD 1 18 ILE HG12 . . 5.050 4.406 3.092 4.996 . 0 0 "[ . 1 . 2]" 1
38 1 3 TYR QD 1 18 ILE MG . . 4.340 4.004 3.661 4.235 . 0 0 "[ . 1 . 2]" 1
39 1 3 TYR QD 1 44 TYR HB3 . . 5.500 4.310 3.287 4.583 . 0 0 "[ . 1 . 2]" 1
40 1 3 TYR QD 1 44 TYR QD . . 3.420 2.718 2.281 3.223 . 0 0 "[ . 1 . 2]" 1
41 1 3 TYR QD 1 44 TYR QE . . 4.610 3.438 3.022 3.836 . 0 0 "[ . 1 . 2]" 1
42 1 3 TYR QD 1 46 SER H . . 4.790 3.677 3.294 4.060 . 0 0 "[ . 1 . 2]" 1
43 1 3 TYR QE 1 4 LYS H . . 5.500 5.529 5.505 5.606 0.106 12 0 "[ . 1 . 2]" 1
44 1 3 TYR QE 1 18 ILE HA . . 5.330 3.307 2.961 4.086 . 0 0 "[ . 1 . 2]" 1
45 1 3 TYR QE 1 18 ILE MD . . 4.270 2.628 2.437 2.716 . 0 0 "[ . 1 . 2]" 1
46 1 3 TYR QE 1 18 ILE MG . . 4.040 2.827 2.391 3.129 . 0 0 "[ . 1 . 2]" 1
47 1 3 TYR QE 1 44 TYR QD . . 4.830 4.447 4.013 4.812 . 0 0 "[ . 1 . 2]" 1
48 1 3 TYR QE 1 44 TYR QE . . 5.160 3.776 3.371 4.203 . 0 0 "[ . 1 . 2]" 1
49 1 3 TYR QE 1 46 SER H . . 4.390 4.047 3.427 4.402 0.012 14 0 "[ . 1 . 2]" 1
50 1 3 TYR QE 1 46 SER HB2 . . 4.010 3.246 2.095 4.017 0.007 20 0 "[ . 1 . 2]" 1
51 1 3 TYR QE 1 46 SER HB3 . . 3.610 2.447 1.994 2.901 . 0 0 "[ . 1 . 2]" 1
52 1 4 LYS H 1 4 LYS HB2 . . 3.530 2.497 2.231 3.005 . 0 0 "[ . 1 . 2]" 1
53 1 4 LYS H 1 4 LYS HB3 . . 3.510 3.324 2.224 3.621 0.111 5 0 "[ . 1 . 2]" 1
54 1 4 LYS H 1 4 LYS QD . . 4.440 3.895 3.394 4.555 0.115 16 0 "[ . 1 . 2]" 1
55 1 4 LYS H 1 4 LYS HG2 . . 4.210 3.064 2.377 4.559 0.349 10 0 "[ . 1 . 2]" 1
56 1 4 LYS H 1 4 LYS HG3 . . 4.240 3.827 2.925 4.393 0.153 20 0 "[ . 1 . 2]" 1
57 1 4 LYS H 1 5 GLY H . . 4.670 4.363 4.319 4.404 . 0 0 "[ . 1 . 2]" 1
58 1 4 LYS HA 1 4 LYS QD . . 4.830 2.561 1.990 3.743 . 0 0 "[ . 1 . 2]" 1
59 1 4 LYS HA 1 4 LYS HG3 . . 4.200 3.464 2.678 3.745 . 0 0 "[ . 1 . 2]" 1
60 1 4 LYS HA 1 5 GLY H . . 2.810 2.154 2.147 2.165 . 0 0 "[ . 1 . 2]" 1
61 1 4 LYS HB2 1 5 GLY H . . 4.050 4.391 4.215 4.517 0.467 3 0 "[ . 1 . 2]" 1
62 1 4 LYS HB3 1 5 GLY H . . 4.350 3.841 3.647 4.516 0.166 10 0 "[ . 1 . 2]" 1
63 1 4 LYS QD 1 41 LYS QE . . 3.570 3.007 2.709 3.590 0.020 15 0 "[ . 1 . 2]" 1
64 1 4 LYS HG2 1 5 GLY H . . 5.230 4.894 4.165 5.229 . 0 0 "[ . 1 . 2]" 1
65 1 4 LYS HG3 1 41 LYS QE . . 5.180 5.014 3.157 5.624 0.444 15 0 "[ . 1 . 2]" 1
66 1 5 GLY H 1 6 GLU H . . 4.670 4.457 4.454 4.460 . 0 0 "[ . 1 . 2]" 1
67 1 5 GLY H 1 6 GLU HA . . 4.900 4.832 4.824 4.841 . 0 0 "[ . 1 . 2]" 1
68 1 5 GLY H 1 16 TYR HA . . 4.840 4.841 4.568 4.937 0.097 10 0 "[ . 1 . 2]" 1
69 1 5 GLY H 1 42 CYS H . . 3.930 3.945 3.776 4.087 0.157 20 0 "[ . 1 . 2]" 1
70 1 5 GLY HA2 1 6 GLU H . . 3.320 2.315 2.307 2.324 . 0 0 "[ . 1 . 2]" 1
71 1 5 GLY HA2 1 16 TYR HA . . 3.340 2.454 2.057 2.635 . 0 0 "[ . 1 . 2]" 1
72 1 5 GLY HA2 1 16 TYR HB2 . . 4.270 3.913 3.369 4.132 . 0 0 "[ . 1 . 2]" 1
73 1 5 GLY HA3 1 6 GLU QG . . 4.780 4.579 4.373 4.740 . 0 0 "[ . 1 . 2]" 1
74 1 5 GLY HA3 1 15 LYS H . . 4.580 4.698 4.628 4.789 0.209 18 0 "[ . 1 . 2]" 1
75 1 5 GLY HA3 1 16 TYR HA . . 4.060 2.776 2.573 2.897 . 0 0 "[ . 1 . 2]" 1
76 1 5 GLY HA3 1 16 TYR HB2 . . 4.890 3.344 3.082 3.504 . 0 0 "[ . 1 . 2]" 1
77 1 5 GLY HA3 1 16 TYR HB3 . . 3.630 2.799 2.205 3.149 . 0 0 "[ . 1 . 2]" 1
78 1 5 GLY HA3 1 17 LYS H . . 5.200 4.374 4.162 4.534 . 0 0 "[ . 1 . 2]" 1
79 1 6 GLU H 1 6 GLU HB2 . . 4.000 3.019 2.732 3.647 . 0 0 "[ . 1 . 2]" 1
80 1 6 GLU H 1 6 GLU QG . . 4.290 2.447 1.938 2.967 . 0 0 "[ . 1 . 2]" 1
81 1 6 GLU H 1 7 CYS H . . 4.850 4.509 4.503 4.515 . 0 0 "[ . 1 . 2]" 1
82 1 6 GLU H 1 7 CYS HA . . 5.500 5.018 4.997 5.027 . 0 0 "[ . 1 . 2]" 1
83 1 6 GLU H 1 14 CYS HA . . 5.120 4.969 4.838 5.072 . 0 0 "[ . 1 . 2]" 1
84 1 6 GLU H 1 15 LYS H . . 3.860 3.176 3.070 3.288 . 0 0 "[ . 1 . 2]" 1
85 1 6 GLU H 1 15 LYS HB3 . . 4.670 3.748 3.422 4.119 . 0 0 "[ . 1 . 2]" 1
86 1 6 GLU H 1 16 TYR H . . 5.280 4.976 4.634 5.151 . 0 0 "[ . 1 . 2]" 1
87 1 6 GLU H 1 16 TYR HB3 . . 5.170 4.639 4.081 4.873 . 0 0 "[ . 1 . 2]" 1
88 1 6 GLU HA 1 6 GLU QG . . 3.550 2.977 2.542 3.422 . 0 0 "[ . 1 . 2]" 1
89 1 6 GLU HA 1 7 CYS H . . 2.800 2.450 2.422 2.466 . 0 0 "[ . 1 . 2]" 1
90 1 6 GLU HA 1 7 CYS HA . . 5.210 4.426 4.420 4.430 . 0 0 "[ . 1 . 2]" 1
91 1 6 GLU HA 1 41 LYS H . . 5.290 5.183 4.919 5.362 0.072 10 0 "[ . 1 . 2]" 1
92 1 6 GLU HA 1 41 LYS HA . . 3.370 2.997 2.590 3.287 . 0 0 "[ . 1 . 2]" 1
93 1 6 GLU HA 1 42 CYS H . . 3.830 2.916 2.447 3.130 . 0 0 "[ . 1 . 2]" 1
94 1 6 GLU HB2 1 7 CYS H . . 4.200 2.987 2.305 3.304 . 0 0 "[ . 1 . 2]" 1
95 1 6 GLU HB2 1 39 GLY QA . . 4.260 3.608 2.799 3.945 . 0 0 "[ . 1 . 2]" 1
96 1 6 GLU HB3 1 7 CYS H . . 3.950 2.753 2.400 3.530 . 0 0 "[ . 1 . 2]" 1
97 1 6 GLU HB3 1 39 GLY QA . . 3.950 3.328 3.017 3.955 0.005 9 0 "[ . 1 . 2]" 1
98 1 6 GLU QG 1 39 GLY QA . . 4.630 4.138 3.782 4.489 . 0 0 "[ . 1 . 2]" 1
99 1 7 CYS H 1 7 CYS HB3 . . 3.960 2.603 2.521 2.698 . 0 0 "[ . 1 . 2]" 1
100 1 7 CYS H 1 8 PHE H . . 5.300 4.480 4.468 4.492 . 0 0 "[ . 1 . 2]" 1
101 1 7 CYS H 1 15 LYS H . . 5.080 4.793 4.661 4.939 . 0 0 "[ . 1 . 2]" 1
102 1 7 CYS H 1 39 GLY H . . 4.770 3.904 3.737 4.213 . 0 0 "[ . 1 . 2]" 1
103 1 7 CYS H 1 39 GLY QA . . 5.440 3.787 3.639 3.970 . 0 0 "[ . 1 . 2]" 1
104 1 7 CYS H 1 40 ASN H . . 4.260 3.687 3.582 3.804 . 0 0 "[ . 1 . 2]" 1
105 1 7 CYS H 1 40 ASN HA . . 5.280 4.645 4.424 4.764 . 0 0 "[ . 1 . 2]" 1
106 1 7 CYS H 1 40 ASN HB3 . . 5.110 4.052 3.684 4.292 . 0 0 "[ . 1 . 2]" 1
107 1 7 CYS H 1 41 LYS H . . 5.500 4.711 4.406 4.911 . 0 0 "[ . 1 . 2]" 1
108 1 7 CYS H 1 41 LYS HA . . 4.510 3.962 3.624 4.217 . 0 0 "[ . 1 . 2]" 1
109 1 7 CYS H 1 42 CYS H . . 5.200 4.503 3.901 4.690 . 0 0 "[ . 1 . 2]" 1
110 1 7 CYS H 1 42 CYS HB2 . . 4.710 3.064 2.945 3.269 . 0 0 "[ . 1 . 2]" 1
111 1 7 CYS HA 1 8 PHE H . . 3.040 2.412 2.297 2.490 . 0 0 "[ . 1 . 2]" 1
112 1 7 CYS HA 1 8 PHE HB2 . . 4.830 4.333 4.082 4.500 . 0 0 "[ . 1 . 2]" 1
113 1 7 CYS HA 1 8 PHE QD . . 4.280 3.439 2.800 4.322 0.042 19 0 "[ . 1 . 2]" 1
114 1 7 CYS HA 1 13 THR H . . 4.830 4.722 4.563 4.866 0.036 11 0 "[ . 1 . 2]" 1
115 1 7 CYS HA 1 14 CYS H . . 5.230 4.598 4.490 4.725 . 0 0 "[ . 1 . 2]" 1
116 1 7 CYS HA 1 14 CYS HA . . 3.100 1.979 1.935 2.112 . 0 0 "[ . 1 . 2]" 1
117 1 7 CYS HA 1 14 CYS QB . . 4.650 3.684 3.545 3.780 . 0 0 "[ . 1 . 2]" 1
118 1 7 CYS HA 1 15 LYS H . . 3.720 3.342 3.249 3.437 . 0 0 "[ . 1 . 2]" 1
119 1 7 CYS HA 1 42 CYS HB2 . . 5.400 3.116 2.916 3.310 . 0 0 "[ . 1 . 2]" 1
120 1 7 CYS HB2 1 8 PHE H . . 3.710 2.861 2.561 3.814 0.104 20 0 "[ . 1 . 2]" 1
121 1 7 CYS HB2 1 14 CYS HA . . 3.700 3.709 3.476 3.870 0.170 20 0 "[ . 1 . 2]" 1
122 1 7 CYS HB3 1 8 PHE H . . 4.110 3.999 3.886 4.174 0.064 11 0 "[ . 1 . 2]" 1
123 1 7 CYS HB3 1 40 ASN HB3 . . 4.670 3.299 2.223 3.884 . 0 0 "[ . 1 . 2]" 1
124 1 7 CYS HB3 1 42 CYS HA . . 4.200 3.713 3.483 4.394 0.194 20 0 "[ . 1 . 2]" 1
125 1 7 CYS HB3 1 42 CYS HB3 . . 4.170 3.978 3.739 4.802 0.632 20 1 "[ . 1 . +]" 1
126 1 8 PHE H 1 8 PHE HB2 . . 3.690 2.361 2.234 2.429 . 0 0 "[ . 1 . 2]" 1
127 1 8 PHE H 1 8 PHE HB3 . . 4.000 3.505 3.266 3.644 . 0 0 "[ . 1 . 2]" 1
128 1 8 PHE H 1 8 PHE QD . . 4.450 2.961 2.313 3.782 . 0 0 "[ . 1 . 2]" 1
129 1 8 PHE H 1 13 THR H . . 3.910 3.029 2.864 3.227 . 0 0 "[ . 1 . 2]" 1
130 1 8 PHE H 1 13 THR HB . . 5.500 3.507 3.260 3.826 . 0 0 "[ . 1 . 2]" 1
131 1 8 PHE H 1 14 CYS H . . 5.220 4.673 4.517 4.840 . 0 0 "[ . 1 . 2]" 1
132 1 8 PHE H 1 38 ASP HA . . 5.360 4.615 4.359 4.927 . 0 0 "[ . 1 . 2]" 1
133 1 8 PHE HB2 1 9 THR H . . 4.360 3.671 3.525 3.875 . 0 0 "[ . 1 . 2]" 1
134 1 8 PHE HB2 1 13 THR H . . 4.760 3.221 3.006 3.376 . 0 0 "[ . 1 . 2]" 1
135 1 8 PHE HB3 1 9 THR H . . 3.800 2.286 2.129 2.553 . 0 0 "[ . 1 . 2]" 1
136 1 8 PHE QD 1 9 THR H . . 4.770 3.116 2.128 3.584 . 0 0 "[ . 1 . 2]" 1
137 1 8 PHE QD 1 13 THR H . . 5.130 4.785 4.467 5.201 0.071 19 0 "[ . 1 . 2]" 1
138 1 8 PHE QD 1 13 THR HB . . 4.420 2.664 2.494 3.507 . 0 0 "[ . 1 . 2]" 1
139 1 8 PHE QD 1 13 THR MG . . 3.810 3.750 3.653 3.856 0.046 2 0 "[ . 1 . 2]" 1
140 1 8 PHE QD 1 15 LYS H . . 5.200 4.152 3.643 5.136 . 0 0 "[ . 1 . 2]" 1
141 1 8 PHE QD 1 15 LYS HB3 . . 5.290 4.543 4.076 5.088 . 0 0 "[ . 1 . 2]" 1
142 1 8 PHE QD 1 39 GLY H . . 4.890 4.525 3.512 4.890 . 0 0 "[ . 1 . 2]" 1
143 1 9 THR H 1 9 THR HB . . 3.710 3.344 3.285 3.396 . 0 0 "[ . 1 . 2]" 1
144 1 9 THR H 1 9 THR MG . . 3.440 3.273 3.186 3.365 . 0 0 "[ . 1 . 2]" 1
145 1 9 THR H 1 38 ASP H . . 4.980 3.956 3.384 4.368 . 0 0 "[ . 1 . 2]" 1
146 1 9 THR H 1 38 ASP HA . . 3.900 2.732 2.553 2.912 . 0 0 "[ . 1 . 2]" 1
147 1 9 THR HA 1 9 THR MG . . 3.310 1.966 1.949 2.035 . 0 0 "[ . 1 . 2]" 1
148 1 9 THR HA 1 10 LYS HB2 . . 4.760 4.632 4.595 4.702 . 0 0 "[ . 1 . 2]" 1
149 1 9 THR HA 1 35 CYS HB2 . . 3.720 3.724 3.655 3.773 0.053 2 0 "[ . 1 . 2]" 1
150 1 9 THR HA 1 35 CYS HB3 . . 4.320 3.564 3.383 3.949 . 0 0 "[ . 1 . 2]" 1
151 1 9 THR HB 1 10 LYS H . . 4.980 2.225 2.163 2.295 . 0 0 "[ . 1 . 2]" 1
152 1 9 THR HB 1 10 LYS HB2 . . 3.870 3.877 3.711 3.968 0.098 5 0 "[ . 1 . 2]" 1
153 1 9 THR MG 1 10 LYS H . . 4.780 2.441 2.322 2.562 . 0 0 "[ . 1 . 2]" 1
154 1 9 THR MG 1 35 CYS HB2 . . 5.000 5.041 4.938 5.104 0.104 2 0 "[ . 1 . 2]" 1
155 1 9 THR MG 1 35 CYS HB3 . . 4.820 4.813 4.669 4.980 0.160 17 0 "[ . 1 . 2]" 1
156 1 9 THR MG 1 36 GLU H . . 5.500 5.525 5.230 5.619 0.119 8 0 "[ . 1 . 2]" 1
157 1 9 THR MG 1 37 LYS H . . 4.150 4.115 3.742 4.191 0.041 8 0 "[ . 1 . 2]" 1
158 1 9 THR MG 1 37 LYS HA . . 3.500 2.311 1.938 2.741 . 0 0 "[ . 1 . 2]" 1
159 1 9 THR MG 1 38 ASP H . . 3.760 2.181 1.886 2.564 . 0 0 "[ . 1 . 2]" 1
160 1 9 THR MG 1 38 ASP HA . . 5.500 3.686 3.397 3.776 . 0 0 "[ . 1 . 2]" 1
161 1 9 THR MG 1 38 ASP QB . . 5.500 2.400 2.018 2.696 . 0 0 "[ . 1 . 2]" 1
162 1 9 THR MG 1 39 GLY H . . 5.500 5.497 5.216 5.576 0.076 17 0 "[ . 1 . 2]" 1
163 1 10 LYS H 1 10 LYS HB2 . . 3.290 2.073 2.062 2.102 . 0 0 "[ . 1 . 2]" 1
164 1 10 LYS H 1 10 LYS HB3 . . 3.400 3.194 3.078 3.352 . 0 0 "[ . 1 . 2]" 1
165 1 10 LYS H 1 10 LYS HG2 . . 4.890 4.388 3.435 4.645 . 0 0 "[ . 1 . 2]" 1
166 1 10 LYS H 1 10 LYS HG3 . . 5.100 4.098 3.849 4.312 . 0 0 "[ . 1 . 2]" 1
167 1 10 LYS H 1 11 ASP H . . 4.090 2.803 2.797 2.809 . 0 0 "[ . 1 . 2]" 1
168 1 10 LYS H 1 12 ASN H . . 4.850 4.540 4.516 4.564 . 0 0 "[ . 1 . 2]" 1
169 1 10 LYS HA 1 10 LYS HB2 . . 3.000 2.792 2.732 2.879 . 0 0 "[ . 1 . 2]" 1
170 1 10 LYS HA 1 10 LYS QD . . 3.590 2.978 2.584 3.207 . 0 0 "[ . 1 . 2]" 1
171 1 10 LYS HA 1 10 LYS HG2 . . 3.930 3.185 2.100 3.570 . 0 0 "[ . 1 . 2]" 1
172 1 10 LYS HA 1 10 LYS HG3 . . 4.230 2.390 2.053 3.524 . 0 0 "[ . 1 . 2]" 1
173 1 10 LYS HA 1 12 ASN H . . 5.110 3.095 3.075 3.113 . 0 0 "[ . 1 . 2]" 1
174 1 10 LYS HB2 1 11 ASP H . . 4.350 3.907 3.742 4.022 . 0 0 "[ . 1 . 2]" 1
175 1 10 LYS HB2 1 12 ASN H . . 5.500 5.239 5.185 5.261 . 0 0 "[ . 1 . 2]" 1
176 1 10 LYS HB3 1 11 ASP H . . 3.730 3.681 3.583 3.777 0.047 15 0 "[ . 1 . 2]" 1
177 1 10 LYS QD 1 34 LYS QB . . 3.250 3.103 2.752 3.258 0.008 7 0 "[ . 1 . 2]" 1
178 1 10 LYS QD 1 35 CYS H . . 3.920 3.840 3.562 3.967 0.047 11 0 "[ . 1 . 2]" 1
179 1 10 LYS HG3 1 11 ASP H . . 5.140 5.139 4.953 5.756 0.616 8 4 "[ ** . + 1 - 2]" 1
180 1 11 ASP H 1 12 ASN H . . 3.320 2.651 2.644 2.657 . 0 0 "[ . 1 . 2]" 1
181 1 11 ASP HB3 1 13 THR MG . . 4.810 4.364 4.144 4.719 . 0 0 "[ . 1 . 2]" 1
182 1 12 ASN H 1 12 ASN HB2 . . 3.620 3.156 3.089 3.252 . 0 0 "[ . 1 . 2]" 1
183 1 12 ASN HA 1 13 THR H . . 3.410 2.224 2.205 2.243 . 0 0 "[ . 1 . 2]" 1
184 1 12 ASN HB2 1 13 THR H . . 5.400 4.648 4.612 4.669 . 0 0 "[ . 1 . 2]" 1
185 1 12 ASN HB3 1 12 ASN HD21 . . 3.420 3.157 2.683 3.528 0.108 18 0 "[ . 1 . 2]" 1
186 1 12 ASN HB3 1 12 ASN HD22 . . 3.930 3.902 3.669 4.085 0.155 11 0 "[ . 1 . 2]" 1
187 1 12 ASN HB3 1 13 THR H . . 4.600 4.106 3.971 4.202 . 0 0 "[ . 1 . 2]" 1
188 1 12 ASN HB3 1 26 LYS QD . . 5.150 2.998 2.403 3.375 . 0 0 "[ . 1 . 2]" 1
189 1 12 ASN HB3 1 27 CYS H . . 5.260 4.283 3.745 4.612 . 0 0 "[ . 1 . 2]" 1
190 1 12 ASN HD21 1 13 THR H . . 5.360 3.724 3.382 3.998 . 0 0 "[ . 1 . 2]" 1
191 1 12 ASN HD21 1 26 LYS QD . . 4.950 4.413 3.647 5.038 0.088 18 0 "[ . 1 . 2]" 1
192 1 12 ASN HD21 1 27 CYS H . . 5.260 4.617 3.586 5.393 0.133 7 0 "[ . 1 . 2]" 1
193 1 12 ASN HD21 1 27 CYS HB2 . . 4.230 3.624 2.744 4.308 0.078 9 0 "[ . 1 . 2]" 1
194 1 12 ASN HD21 1 27 CYS HB3 . . 4.620 3.907 2.996 4.642 0.022 13 0 "[ . 1 . 2]" 1
195 1 12 ASN HD21 1 29 SER HA . . 3.890 3.629 3.133 3.942 0.052 3 0 "[ . 1 . 2]" 1
196 1 12 ASN HD21 1 29 SER HB3 . . 5.500 5.187 4.733 5.458 . 0 0 "[ . 1 . 2]" 1
197 1 12 ASN HD21 1 34 LYS HA . . 4.500 3.785 3.410 4.172 . 0 0 "[ . 1 . 2]" 1
198 1 12 ASN HD21 1 35 CYS H . . 5.110 4.209 3.567 4.903 . 0 0 "[ . 1 . 2]" 1
199 1 12 ASN HD22 1 26 LYS QD . . 4.650 4.703 4.625 4.842 0.192 8 0 "[ . 1 . 2]" 1
200 1 12 ASN HD22 1 27 CYS H . . 5.060 5.056 4.888 5.133 0.073 10 0 "[ . 1 . 2]" 1
201 1 12 ASN HD22 1 27 CYS HB2 . . 4.010 4.064 3.956 4.150 0.140 3 0 "[ . 1 . 2]" 1
202 1 12 ASN HD22 1 27 CYS HB3 . . 4.280 3.698 3.419 3.971 . 0 0 "[ . 1 . 2]" 1
203 1 12 ASN HD22 1 29 SER H . . 5.500 4.131 3.826 4.328 . 0 0 "[ . 1 . 2]" 1
204 1 12 ASN HD22 1 29 SER HA . . 3.680 2.296 2.087 2.397 . 0 0 "[ . 1 . 2]" 1
205 1 12 ASN HD22 1 29 SER HB3 . . 5.490 4.212 3.886 4.428 . 0 0 "[ . 1 . 2]" 1
206 1 12 ASN HD22 1 34 LYS HA . . 3.790 3.275 3.090 3.529 . 0 0 "[ . 1 . 2]" 1
207 1 12 ASN HD22 1 34 LYS QB . . 4.460 4.465 2.868 4.685 0.225 8 0 "[ . 1 . 2]" 1
208 1 12 ASN HD22 1 34 LYS HG2 . . 5.070 2.939 2.496 5.126 0.056 17 0 "[ . 1 . 2]" 1
209 1 12 ASN HD22 1 34 LYS HG3 . . 5.500 4.452 3.943 5.605 0.105 17 0 "[ . 1 . 2]" 1
210 1 12 ASN HD22 1 35 CYS H . . 4.510 4.545 4.303 4.611 0.101 20 0 "[ . 1 . 2]" 1
211 1 13 THR H 1 13 THR HB . . 3.840 3.574 3.478 3.670 . 0 0 "[ . 1 . 2]" 1
212 1 13 THR H 1 13 THR MG . . 4.370 3.963 3.901 4.014 . 0 0 "[ . 1 . 2]" 1
213 1 13 THR H 1 14 CYS H . . 5.360 4.297 4.254 4.329 . 0 0 "[ . 1 . 2]" 1
214 1 13 THR HA 1 13 THR MG . . 3.520 2.055 1.959 2.147 . 0 0 "[ . 1 . 2]" 1
215 1 13 THR HA 1 14 CYS H . . 3.200 2.296 2.247 2.350 . 0 0 "[ . 1 . 2]" 1
216 1 13 THR HA 1 26 LYS HA . . 3.190 3.019 2.803 3.214 0.024 20 0 "[ . 1 . 2]" 1
217 1 13 THR HA 1 26 LYS QD . . 5.120 3.078 2.695 3.823 . 0 0 "[ . 1 . 2]" 1
218 1 13 THR HA 1 27 CYS H . . 3.620 3.319 3.096 3.540 . 0 0 "[ . 1 . 2]" 1
219 1 13 THR HA 1 27 CYS HB2 . . 5.120 4.252 3.947 4.527 . 0 0 "[ . 1 . 2]" 1
220 1 13 THR HB 1 14 CYS H . . 3.220 3.094 2.836 3.275 0.055 20 0 "[ . 1 . 2]" 1
221 1 13 THR HB 1 24 LEU QD . . 4.130 3.788 3.534 4.091 . 0 0 "[ . 1 . 2]" 1
222 1 13 THR MG 1 14 CYS H . . 3.980 2.578 2.422 2.733 . 0 0 "[ . 1 . 2]" 1
223 1 13 THR MG 1 24 LEU QD . . 3.500 2.406 2.144 2.749 . 0 0 "[ . 1 . 2]" 1
224 1 13 THR MG 1 25 ALA H . . 4.980 4.921 4.758 5.024 0.044 17 0 "[ . 1 . 2]" 1
225 1 13 THR MG 1 26 LYS HA . . 4.050 3.843 3.534 4.050 . 0 0 "[ . 1 . 2]" 1
226 1 13 THR MG 1 26 LYS QE . . 5.440 4.256 3.495 5.166 . 0 0 "[ . 1 . 2]" 1
227 1 13 THR MG 1 27 CYS H . . 4.830 4.679 4.500 4.853 0.023 20 0 "[ . 1 . 2]" 1
228 1 14 CYS H 1 14 CYS QB . . 3.440 2.665 2.623 2.690 . 0 0 "[ . 1 . 2]" 1
229 1 14 CYS H 1 15 LYS H . . 4.760 4.329 4.311 4.368 . 0 0 "[ . 1 . 2]" 1
230 1 14 CYS H 1 24 LEU QD . . 5.500 3.091 2.414 3.329 . 0 0 "[ . 1 . 2]" 1
231 1 14 CYS H 1 25 ALA H . . 3.690 3.724 3.648 3.780 0.090 14 0 "[ . 1 . 2]" 1
232 1 14 CYS H 1 25 ALA MB . . 5.030 4.277 4.054 4.466 . 0 0 "[ . 1 . 2]" 1
233 1 14 CYS H 1 26 LYS HA . . 3.890 3.188 3.084 3.269 . 0 0 "[ . 1 . 2]" 1
234 1 14 CYS H 1 27 CYS H . . 4.270 4.295 4.252 4.334 0.064 8 0 "[ . 1 . 2]" 1
235 1 14 CYS HA 1 15 LYS H . . 3.290 2.230 2.218 2.243 . 0 0 "[ . 1 . 2]" 1
236 1 14 CYS HA 1 15 LYS HB2 . . 4.640 4.473 4.289 4.617 . 0 0 "[ . 1 . 2]" 1
237 1 14 CYS HA 1 15 LYS HB3 . . 5.370 4.459 4.327 4.682 . 0 0 "[ . 1 . 2]" 1
238 1 14 CYS HA 1 24 LEU QD . . 4.680 4.233 4.018 4.382 . 0 0 "[ . 1 . 2]" 1
239 1 14 CYS HA 1 25 ALA H . . 4.820 4.800 4.648 4.912 0.092 18 0 "[ . 1 . 2]" 1
240 1 14 CYS HA 1 25 ALA MB . . 5.360 4.599 4.384 4.829 . 0 0 "[ . 1 . 2]" 1
241 1 14 CYS HA 1 42 CYS HB2 . . 4.970 4.137 3.804 4.267 . 0 0 "[ . 1 . 2]" 1
242 1 14 CYS HA 1 42 CYS HB3 . . 5.040 4.530 4.296 4.723 . 0 0 "[ . 1 . 2]" 1
243 1 14 CYS QB 1 15 LYS H . . 4.440 2.968 2.911 3.558 . 0 0 "[ . 1 . 2]" 1
244 1 14 CYS QB 1 25 ALA H . . 4.390 3.428 3.129 3.666 . 0 0 "[ . 1 . 2]" 1
245 1 14 CYS QB 1 25 ALA MB . . 4.540 2.374 2.203 2.612 . 0 0 "[ . 1 . 2]" 1
246 1 14 CYS QB 1 42 CYS HA . . 5.470 5.302 5.105 5.366 . 0 0 "[ . 1 . 2]" 1
247 1 14 CYS QB 1 42 CYS HB3 . . 3.860 3.750 3.463 4.242 0.382 20 0 "[ . 1 . 2]" 1
248 1 14 CYS QB 1 51 VAL MG1 . . 3.620 2.552 2.328 2.695 . 0 0 "[ . 1 . 2]" 1
249 1 14 CYS QB 1 51 VAL MG2 . . 5.340 3.689 3.227 4.166 . 0 0 "[ . 1 . 2]" 1
250 1 15 LYS H 1 15 LYS HB2 . . 3.670 3.208 2.960 3.352 . 0 0 "[ . 1 . 2]" 1
251 1 15 LYS H 1 15 LYS HB3 . . 3.540 2.668 2.609 2.741 . 0 0 "[ . 1 . 2]" 1
252 1 15 LYS H 1 15 LYS HG2 . . 5.150 4.725 4.394 4.944 . 0 0 "[ . 1 . 2]" 1
253 1 15 LYS H 1 15 LYS HG3 . . 5.110 4.445 4.250 4.663 . 0 0 "[ . 1 . 2]" 1
254 1 15 LYS H 1 16 TYR H . . 4.620 4.109 4.062 4.182 . 0 0 "[ . 1 . 2]" 1
255 1 15 LYS H 1 24 LEU QD . . 5.290 3.963 3.783 4.281 . 0 0 "[ . 1 . 2]" 1
256 1 15 LYS HA 1 15 LYS QE . . 5.430 3.695 3.151 4.129 . 0 0 "[ . 1 . 2]" 1
257 1 15 LYS HA 1 15 LYS HG2 . . 3.920 3.696 3.321 3.850 . 0 0 "[ . 1 . 2]" 1
258 1 15 LYS HA 1 15 LYS HG3 . . 4.060 2.835 2.306 3.287 . 0 0 "[ . 1 . 2]" 1
259 1 15 LYS HA 1 16 TYR H . . 2.780 2.147 2.142 2.151 . 0 0 "[ . 1 . 2]" 1
260 1 15 LYS HA 1 16 TYR QD . . 4.470 3.391 3.328 3.453 . 0 0 "[ . 1 . 2]" 1
261 1 15 LYS HA 1 22 THR MG . . 5.180 4.845 4.740 4.927 . 0 0 "[ . 1 . 2]" 1
262 1 15 LYS HA 1 24 LEU H . . 5.430 5.408 5.199 5.678 0.248 18 0 "[ . 1 . 2]" 1
263 1 15 LYS HA 1 24 LEU HA . . 3.200 2.498 2.282 2.815 . 0 0 "[ . 1 . 2]" 1
264 1 15 LYS HA 1 24 LEU QD . . 3.880 2.355 2.025 3.239 . 0 0 "[ . 1 . 2]" 1
265 1 15 LYS HA 1 25 ALA H . . 4.400 2.711 2.599 2.796 . 0 0 "[ . 1 . 2]" 1
266 1 15 LYS HB2 1 24 LEU QD . . 4.370 2.286 1.904 2.740 . 0 0 "[ . 1 . 2]" 1
267 1 15 LYS HB3 1 15 LYS QD . . 3.390 3.081 2.603 3.378 . 0 0 "[ . 1 . 2]" 1
268 1 15 LYS HB3 1 15 LYS QE . . 4.940 4.037 3.704 4.490 . 0 0 "[ . 1 . 2]" 1
269 1 15 LYS HB3 1 16 TYR H . . 5.360 4.387 4.289 4.455 . 0 0 "[ . 1 . 2]" 1
270 1 15 LYS HB3 1 24 LEU QD . . 4.680 3.669 3.306 4.013 . 0 0 "[ . 1 . 2]" 1
271 1 15 LYS QD 1 22 THR MG . . 5.060 3.213 2.143 4.214 . 0 0 "[ . 1 . 2]" 1
272 1 15 LYS QD 1 24 LEU QD . . 4.710 2.422 1.798 3.333 . 0 0 "[ . 1 . 2]" 1
273 1 15 LYS QE 1 22 THR MG . . 4.370 2.904 2.026 3.603 . 0 0 "[ . 1 . 2]" 1
274 1 15 LYS QE 1 24 LEU HA . . 5.500 3.583 2.872 4.103 . 0 0 "[ . 1 . 2]" 1
275 1 15 LYS QE 1 24 LEU HB2 . . 3.930 3.537 2.632 4.017 0.087 11 0 "[ . 1 . 2]" 1
276 1 15 LYS QE 1 24 LEU QD . . 4.090 2.323 1.800 3.107 . 0 0 "[ . 1 . 2]" 1
277 1 15 LYS HG3 1 16 TYR H . . 4.720 3.317 2.941 3.669 . 0 0 "[ . 1 . 2]" 1
278 1 16 TYR H 1 16 TYR QD . . 3.690 2.010 1.855 2.201 . 0 0 "[ . 1 . 2]" 1
279 1 16 TYR H 1 16 TYR QE . . 5.160 3.887 3.798 3.936 . 0 0 "[ . 1 . 2]" 1
280 1 16 TYR H 1 17 LYS H . . 5.290 4.501 4.468 4.530 . 0 0 "[ . 1 . 2]" 1
281 1 16 TYR H 1 22 THR MG . . 4.820 4.153 4.051 4.248 . 0 0 "[ . 1 . 2]" 1
282 1 16 TYR H 1 23 TYR HB2 . . 5.140 5.154 5.060 5.218 0.078 18 0 "[ . 1 . 2]" 1
283 1 16 TYR H 1 24 LEU HA . . 4.370 2.942 2.842 3.255 . 0 0 "[ . 1 . 2]" 1
284 1 16 TYR H 1 24 LEU QD . . 5.000 3.945 3.523 4.564 . 0 0 "[ . 1 . 2]" 1
285 1 16 TYR H 1 25 ALA H . . 5.360 3.428 3.305 3.619 . 0 0 "[ . 1 . 2]" 1
286 1 16 TYR HA 1 16 TYR QD . . 4.150 3.724 3.715 3.733 . 0 0 "[ . 1 . 2]" 1
287 1 16 TYR HA 1 17 LYS H . . 2.950 2.343 2.262 2.516 . 0 0 "[ . 1 . 2]" 1
288 1 16 TYR HA 1 22 THR MG . . 5.500 4.653 4.546 4.832 . 0 0 "[ . 1 . 2]" 1
289 1 16 TYR HB2 1 17 LYS H . . 3.540 2.615 2.203 2.839 . 0 0 "[ . 1 . 2]" 1
290 1 16 TYR HB3 1 17 LYS H . . 4.060 3.919 3.641 4.074 0.014 18 0 "[ . 1 . 2]" 1
291 1 16 TYR HB3 1 44 TYR HB2 . . 4.810 3.474 3.123 3.971 . 0 0 "[ . 1 . 2]" 1
292 1 16 TYR HB3 1 44 TYR HB3 . . 3.950 3.130 2.950 3.953 0.003 12 0 "[ . 1 . 2]" 1
293 1 16 TYR QD 1 17 LYS H . . 4.260 3.549 3.149 3.763 . 0 0 "[ . 1 . 2]" 1
294 1 16 TYR QD 1 18 ILE H . . 5.420 4.560 4.265 4.832 . 0 0 "[ . 1 . 2]" 1
295 1 16 TYR QD 1 18 ILE MD . . 4.670 2.193 1.917 2.851 . 0 0 "[ . 1 . 2]" 1
296 1 16 TYR QD 1 18 ILE HG12 . . 4.750 2.593 2.232 2.899 . 0 0 "[ . 1 . 2]" 1
297 1 16 TYR QD 1 18 ILE HG13 . . 4.120 2.929 2.086 3.352 . 0 0 "[ . 1 . 2]" 1
298 1 16 TYR QD 1 23 TYR H . . 5.500 4.370 4.264 4.462 . 0 0 "[ . 1 . 2]" 1
299 1 16 TYR QD 1 23 TYR HB2 . . 5.500 4.270 4.137 4.355 . 0 0 "[ . 1 . 2]" 1
300 1 16 TYR QD 1 23 TYR QD . . 5.500 4.041 3.722 4.270 . 0 0 "[ . 1 . 2]" 1
301 1 16 TYR QD 1 24 LEU HA . . 3.940 3.367 3.085 3.604 . 0 0 "[ . 1 . 2]" 1
302 1 16 TYR QD 1 25 ALA H . . 4.920 2.981 2.863 3.121 . 0 0 "[ . 1 . 2]" 1
303 1 16 TYR QD 1 25 ALA MB . . 4.940 1.926 1.868 2.037 . 0 0 "[ . 1 . 2]" 1
304 1 16 TYR QD 1 44 TYR HB2 . . 5.120 3.796 3.429 4.191 . 0 0 "[ . 1 . 2]" 1
305 1 16 TYR QD 1 44 TYR HB3 . . 4.700 3.605 3.370 4.039 . 0 0 "[ . 1 . 2]" 1
306 1 16 TYR QE 1 18 ILE MD . . 3.570 2.362 1.930 2.710 . 0 0 "[ . 1 . 2]" 1
307 1 16 TYR QE 1 18 ILE HG12 . . 4.850 2.808 2.370 3.662 . 0 0 "[ . 1 . 2]" 1
308 1 16 TYR QE 1 18 ILE HG13 . . 4.260 2.140 1.987 2.503 . 0 0 "[ . 1 . 2]" 1
309 1 16 TYR QE 1 18 ILE MG . . 5.500 4.109 3.924 4.446 . 0 0 "[ . 1 . 2]" 1
310 1 16 TYR QE 1 23 TYR HB2 . . 4.460 2.832 2.471 3.017 . 0 0 "[ . 1 . 2]" 1
311 1 16 TYR QE 1 23 TYR HB3 . . 4.320 3.976 3.644 4.213 . 0 0 "[ . 1 . 2]" 1
312 1 16 TYR QE 1 23 TYR QD . . 4.300 2.787 2.412 3.072 . 0 0 "[ . 1 . 2]" 1
313 1 16 TYR QE 1 23 TYR QE . . 5.500 4.129 3.850 4.328 . 0 0 "[ . 1 . 2]" 1
314 1 16 TYR QE 1 24 LEU H . . 5.500 3.821 3.471 4.079 . 0 0 "[ . 1 . 2]" 1
315 1 16 TYR QE 1 24 LEU HA . . 5.080 3.588 3.465 3.709 . 0 0 "[ . 1 . 2]" 1
316 1 16 TYR QE 1 25 ALA H . . 4.290 3.535 3.210 3.801 . 0 0 "[ . 1 . 2]" 1
317 1 16 TYR QE 1 25 ALA MB . . 3.620 2.397 1.937 2.966 . 0 0 "[ . 1 . 2]" 1
318 1 16 TYR QE 1 44 TYR HB2 . . 5.060 4.599 3.999 5.014 . 0 0 "[ . 1 . 2]" 1
319 1 16 TYR QE 1 44 TYR HB3 . . 5.070 4.719 4.318 5.085 0.015 12 0 "[ . 1 . 2]" 1
320 1 16 TYR QE 1 44 TYR QD . . 4.290 3.325 3.085 3.572 . 0 0 "[ . 1 . 2]" 1
321 1 16 TYR QE 1 44 TYR QE . . 4.860 2.609 2.253 2.815 . 0 0 "[ . 1 . 2]" 1
322 1 17 LYS H 1 17 LYS HB2 . . 3.580 3.135 3.048 3.331 . 0 0 "[ . 1 . 2]" 1
323 1 17 LYS H 1 17 LYS HB3 . . 4.060 2.572 2.502 2.709 . 0 0 "[ . 1 . 2]" 1
324 1 17 LYS H 1 17 LYS QD . . 4.740 4.693 4.607 4.750 0.010 15 0 "[ . 1 . 2]" 1
325 1 17 LYS H 1 17 LYS HG2 . . 4.460 4.349 4.289 4.459 . 0 0 "[ . 1 . 2]" 1
326 1 17 LYS H 1 17 LYS HG3 . . 4.740 4.696 4.624 4.752 0.012 15 0 "[ . 1 . 2]" 1
327 1 17 LYS H 1 18 ILE H . . 5.190 4.421 4.336 4.451 . 0 0 "[ . 1 . 2]" 1
328 1 17 LYS HA 1 18 ILE H . . 2.810 2.191 2.184 2.195 . 0 0 "[ . 1 . 2]" 1
329 1 17 LYS HA 1 18 ILE HA . . 5.500 4.409 4.407 4.411 . 0 0 "[ . 1 . 2]" 1
330 1 17 LYS HA 1 18 ILE HG12 . . 4.730 3.917 3.517 4.810 0.080 5 0 "[ . 1 . 2]" 1
331 1 17 LYS HA 1 22 THR HA . . 3.240 2.761 2.697 2.865 . 0 0 "[ . 1 . 2]" 1
332 1 17 LYS HA 1 22 THR MG . . 5.500 2.111 1.973 2.501 . 0 0 "[ . 1 . 2]" 1
333 1 17 LYS HA 1 23 TYR H . . 3.820 3.203 3.148 3.282 . 0 0 "[ . 1 . 2]" 1
334 1 17 LYS HA 1 23 TYR QD . . 4.320 4.405 4.379 4.436 0.116 20 0 "[ . 1 . 2]" 1
335 1 17 LYS HB2 1 18 ILE H . . 4.690 4.064 4.023 4.144 . 0 0 "[ . 1 . 2]" 1
336 1 17 LYS HB2 1 22 THR MG . . 5.310 2.869 2.762 3.088 . 0 0 "[ . 1 . 2]" 1
337 1 17 LYS HB3 1 17 LYS HE2 . . 3.860 3.849 2.714 4.664 0.804 18 5 "[ . * -. +**]" 1
338 1 17 LYS HB3 1 17 LYS HG2 . . 2.860 2.434 2.365 2.487 . 0 0 "[ . 1 . 2]" 1
339 1 17 LYS HB3 1 18 ILE H . . 4.330 4.119 4.048 4.171 . 0 0 "[ . 1 . 2]" 1
340 1 17 LYS HE2 1 17 LYS HG2 . . 3.810 3.222 2.034 3.700 . 0 0 "[ . 1 . 2]" 1
341 1 17 LYS HG2 1 18 ILE HA . . 4.750 3.703 3.608 3.789 . 0 0 "[ . 1 . 2]" 1
342 1 17 LYS HG3 1 18 ILE H . . 5.140 2.802 2.570 3.026 . 0 0 "[ . 1 . 2]" 1
343 1 17 LYS HG3 1 22 THR HA . . 4.480 3.540 3.393 3.716 . 0 0 "[ . 1 . 2]" 1
344 1 17 LYS HG3 1 22 THR MG . . 4.180 3.200 2.978 3.548 . 0 0 "[ . 1 . 2]" 1
345 1 18 ILE H 1 18 ILE HB . . 3.820 2.742 2.714 2.755 . 0 0 "[ . 1 . 2]" 1
346 1 18 ILE H 1 18 ILE MD . . 5.190 3.863 3.651 4.316 . 0 0 "[ . 1 . 2]" 1
347 1 18 ILE H 1 18 ILE HG12 . . 5.180 3.119 2.774 3.877 . 0 0 "[ . 1 . 2]" 1
348 1 18 ILE H 1 18 ILE HG13 . . 4.520 3.818 2.976 4.191 . 0 0 "[ . 1 . 2]" 1
349 1 18 ILE H 1 22 THR HA . . 4.520 2.470 2.380 2.642 . 0 0 "[ . 1 . 2]" 1
350 1 18 ILE H 1 23 TYR QD . . 3.790 3.877 3.814 3.941 0.151 19 0 "[ . 1 . 2]" 1
351 1 18 ILE H 1 23 TYR QE . . 3.880 3.969 3.924 4.027 0.147 8 0 "[ . 1 . 2]" 1
352 1 18 ILE HA 1 18 ILE HG12 . . 3.700 2.907 2.409 3.138 . 0 0 "[ . 1 . 2]" 1
353 1 18 ILE HA 1 18 ILE HG13 . . 4.030 3.586 3.180 3.775 . 0 0 "[ . 1 . 2]" 1
354 1 18 ILE HA 1 18 ILE MG . . 3.570 2.303 2.233 2.405 . 0 0 "[ . 1 . 2]" 1
355 1 18 ILE HA 1 23 TYR QE . . 5.500 4.950 4.926 4.984 . 0 0 "[ . 1 . 2]" 1
356 1 18 ILE HB 1 18 ILE MD . . 3.730 3.007 2.500 3.229 . 0 0 "[ . 1 . 2]" 1
357 1 18 ILE HB 1 23 TYR QD . . 3.820 3.202 3.072 3.301 . 0 0 "[ . 1 . 2]" 1
358 1 18 ILE HB 1 23 TYR QE . . 2.980 1.962 1.933 1.994 . 0 0 "[ . 1 . 2]" 1
359 1 18 ILE MD 1 18 ILE MG . . 3.390 1.982 1.890 2.082 . 0 0 "[ . 1 . 2]" 1
360 1 18 ILE MD 1 23 TYR QE . . 4.350 3.863 2.619 4.393 0.043 1 0 "[ . 1 . 2]" 1
361 1 18 ILE MD 1 44 TYR QD . . 5.090 2.787 2.306 3.022 . 0 0 "[ . 1 . 2]" 1
362 1 18 ILE MD 1 44 TYR QE . . 4.900 2.354 1.953 3.009 . 0 0 "[ . 1 . 2]" 1
363 1 18 ILE HG12 1 23 TYR QD . . 4.660 3.263 2.595 4.633 . 0 0 "[ . 1 . 2]" 1
364 1 18 ILE HG12 1 23 TYR QE . . 5.270 3.807 3.400 4.579 . 0 0 "[ . 1 . 2]" 1
365 1 18 ILE HG13 1 23 TYR QD . . 4.680 2.967 2.843 3.106 . 0 0 "[ . 1 . 2]" 1
366 1 18 ILE HG13 1 23 TYR QE . . 4.350 3.193 3.040 3.499 . 0 0 "[ . 1 . 2]" 1
367 1 18 ILE MG 1 19 ASP H . . 5.500 2.096 1.931 2.174 . 0 0 "[ . 1 . 2]" 1
368 1 18 ILE MG 1 19 ASP HA . . 5.500 4.041 3.945 4.093 . 0 0 "[ . 1 . 2]" 1
369 1 18 ILE MG 1 19 ASP HB3 . . 4.250 4.070 3.117 4.451 0.201 13 0 "[ . 1 . 2]" 1
370 1 18 ILE MG 1 23 TYR QE . . 4.570 3.108 3.045 3.157 . 0 0 "[ . 1 . 2]" 1
371 1 19 ASP HA 1 20 GLY HA3 . . 4.310 4.392 4.391 4.393 0.083 6 0 "[ . 1 . 2]" 1
372 1 19 ASP HB2 1 20 GLY H . . 4.370 4.346 3.525 4.498 0.128 12 0 "[ . 1 . 2]" 1
373 1 19 ASP HB3 1 20 GLY HA3 . . 5.230 4.564 4.284 5.721 0.491 15 0 "[ . 1 . 2]" 1
374 1 20 GLY H 1 21 LYS H . . 3.900 3.704 3.683 3.725 . 0 0 "[ . 1 . 2]" 1
375 1 20 GLY HA3 1 21 LYS QD . . 5.020 5.041 5.034 5.052 0.032 6 0 "[ . 1 . 2]" 1
376 1 20 GLY HA3 1 21 LYS HG2 . . 5.310 3.911 3.902 3.920 . 0 0 "[ . 1 . 2]" 1
377 1 20 GLY HA3 1 21 LYS HG3 . . 5.500 5.431 5.422 5.441 . 0 0 "[ . 1 . 2]" 1
378 1 21 LYS H 1 21 LYS HB2 . . 4.000 2.547 2.540 2.559 . 0 0 "[ . 1 . 2]" 1
379 1 21 LYS H 1 21 LYS QB . . 3.310 2.504 2.498 2.516 . 0 0 "[ . 1 . 2]" 1
380 1 21 LYS H 1 21 LYS HG2 . . 3.780 3.371 3.349 3.380 . 0 0 "[ . 1 . 2]" 1
381 1 21 LYS H 1 22 THR H . . 5.050 4.453 4.450 4.456 . 0 0 "[ . 1 . 2]" 1
382 1 21 LYS H 1 23 TYR QE . . 4.810 3.713 3.648 3.768 . 0 0 "[ . 1 . 2]" 1
383 1 21 LYS HA 1 21 LYS QD . . 3.270 1.942 1.937 1.949 . 0 0 "[ . 1 . 2]" 1
384 1 21 LYS HA 1 22 THR H . . 2.780 2.277 2.269 2.286 . 0 0 "[ . 1 . 2]" 1
385 1 21 LYS HA 1 22 THR MG . . 5.500 5.467 5.465 5.473 . 0 0 "[ . 1 . 2]" 1
386 1 21 LYS HA 1 23 TYR QE . . 5.500 4.993 4.966 5.089 . 0 0 "[ . 1 . 2]" 1
387 1 21 LYS QB 1 22 THR H . . 3.930 2.735 2.705 2.756 . 0 0 "[ . 1 . 2]" 1
388 1 21 LYS QB 1 23 TYR QD . . 4.830 4.055 4.016 4.119 . 0 0 "[ . 1 . 2]" 1
389 1 21 LYS QB 1 23 TYR QE . . 3.690 2.929 2.873 3.025 . 0 0 "[ . 1 . 2]" 1
390 1 21 LYS HB2 1 23 TYR QE . . 4.910 3.228 3.164 3.290 . 0 0 "[ . 1 . 2]" 1
391 1 21 LYS QD 1 22 THR H . . 4.170 3.296 3.277 3.317 . 0 0 "[ . 1 . 2]" 1
392 1 21 LYS QE 1 22 THR H . . 5.500 2.492 2.451 2.541 . 0 0 "[ . 1 . 2]" 1
393 1 21 LYS QE 1 22 THR MG . . 5.220 5.235 5.229 5.243 0.023 17 0 "[ . 1 . 2]" 1
394 1 21 LYS QE 1 23 TYR QE . . 5.270 4.244 4.058 4.834 . 0 0 "[ . 1 . 2]" 1
395 1 21 LYS HG2 1 22 THR H . . 5.170 4.729 4.723 4.737 . 0 0 "[ . 1 . 2]" 1
396 1 21 LYS HG3 1 22 THR H . . 4.830 4.854 4.842 4.863 0.033 12 0 "[ . 1 . 2]" 1
397 1 21 LYS HG3 1 23 TYR QE . . 5.500 4.253 4.184 4.431 . 0 0 "[ . 1 . 2]" 1
398 1 22 THR H 1 22 THR HB . . 3.000 2.522 2.499 2.538 . 0 0 "[ . 1 . 2]" 1
399 1 22 THR H 1 22 THR MG . . 4.190 3.804 3.794 3.810 . 0 0 "[ . 1 . 2]" 1
400 1 22 THR H 1 23 TYR H . . 5.100 4.526 4.521 4.540 . 0 0 "[ . 1 . 2]" 1
401 1 22 THR H 1 23 TYR QE . . 5.500 4.875 4.859 4.988 . 0 0 "[ . 1 . 2]" 1
402 1 22 THR HA 1 22 THR MG . . 3.640 2.389 2.327 2.418 . 0 0 "[ . 1 . 2]" 1
403 1 22 THR HA 1 23 TYR H . . 2.790 2.211 2.209 2.216 . 0 0 "[ . 1 . 2]" 1
404 1 22 THR HA 1 23 TYR QD . . 4.310 3.313 3.248 3.376 . 0 0 "[ . 1 . 2]" 1
405 1 22 THR HB 1 23 TYR H . . 4.530 4.011 3.990 4.030 . 0 0 "[ . 1 . 2]" 1
406 1 22 THR MG 1 23 TYR H . . 3.770 2.280 2.042 2.332 . 0 0 "[ . 1 . 2]" 1
407 1 22 THR MG 1 23 TYR HA . . 5.130 3.440 3.389 3.579 . 0 0 "[ . 1 . 2]" 1
408 1 22 THR MG 1 23 TYR QD . . 5.500 4.194 4.102 4.240 . 0 0 "[ . 1 . 2]" 1
409 1 22 THR MG 1 24 LEU H . . 5.500 4.782 4.747 4.848 . 0 0 "[ . 1 . 2]" 1
410 1 23 TYR H 1 23 TYR HB2 . . 4.030 2.986 2.950 3.012 . 0 0 "[ . 1 . 2]" 1
411 1 23 TYR H 1 23 TYR HB3 . . 3.810 3.878 3.867 3.882 0.072 3 0 "[ . 1 . 2]" 1
412 1 23 TYR H 1 23 TYR QD . . 3.670 2.481 2.449 2.531 . 0 0 "[ . 1 . 2]" 1
413 1 23 TYR H 1 23 TYR QE . . 5.120 4.313 4.286 4.347 . 0 0 "[ . 1 . 2]" 1
414 1 23 TYR H 1 24 LEU H . . 4.880 4.441 4.438 4.445 . 0 0 "[ . 1 . 2]" 1
415 1 23 TYR HA 1 23 TYR QD . . 3.670 3.190 3.149 3.207 . 0 0 "[ . 1 . 2]" 1
416 1 23 TYR HA 1 23 TYR QE . . 5.370 4.973 4.943 4.994 . 0 0 "[ . 1 . 2]" 1
417 1 23 TYR HA 1 24 LEU H . . 2.700 2.464 2.458 2.470 . 0 0 "[ . 1 . 2]" 1
418 1 23 TYR HA 1 24 LEU HA . . 4.390 4.380 4.363 4.397 0.007 17 0 "[ . 1 . 2]" 1
419 1 23 TYR HA 1 24 LEU HB2 . . 5.280 4.230 4.068 4.296 . 0 0 "[ . 1 . 2]" 1
420 1 23 TYR HB2 1 24 LEU H . . 3.540 3.131 3.093 3.171 . 0 0 "[ . 1 . 2]" 1
421 1 23 TYR HB3 1 24 LEU H . . 4.120 2.492 2.464 2.512 . 0 0 "[ . 1 . 2]" 1
422 1 23 TYR QD 1 24 LEU H . . 4.280 4.301 4.264 4.328 0.048 14 0 "[ . 1 . 2]" 1
423 1 24 LEU H 1 24 LEU HB2 . . 3.430 2.580 2.216 2.824 . 0 0 "[ . 1 . 2]" 1
424 1 24 LEU H 1 24 LEU HB3 . . 3.980 2.878 2.592 3.407 . 0 0 "[ . 1 . 2]" 1
425 1 24 LEU H 1 24 LEU QD . . 4.480 3.735 3.425 3.864 . 0 0 "[ . 1 . 2]" 1
426 1 24 LEU H 1 25 ALA H . . 4.860 4.535 4.517 4.549 . 0 0 "[ . 1 . 2]" 1
427 1 24 LEU HA 1 24 LEU QD . . 3.570 2.402 1.857 2.948 . 0 0 "[ . 1 . 2]" 1
428 1 24 LEU HA 1 25 ALA H . . 2.750 2.272 2.227 2.284 . 0 0 "[ . 1 . 2]" 1
429 1 24 LEU HA 1 25 ALA MB . . 5.500 3.844 3.794 3.875 . 0 0 "[ . 1 . 2]" 1
430 1 24 LEU HB2 1 25 ALA H . . 4.150 4.105 4.029 4.220 0.070 11 0 "[ . 1 . 2]" 1
431 1 24 LEU HB3 1 25 ALA H . . 4.070 3.490 2.947 3.775 . 0 0 "[ . 1 . 2]" 1
432 1 24 LEU QD 1 25 ALA H . . 4.500 2.683 1.963 2.974 . 0 0 "[ . 1 . 2]" 1
433 1 25 ALA HA 1 26 LYS H . . 2.910 2.288 2.263 2.320 . 0 0 "[ . 1 . 2]" 1
434 1 25 ALA MB 1 26 LYS H . . 3.920 2.701 2.634 2.783 . 0 0 "[ . 1 . 2]" 1
435 1 25 ALA MB 1 44 TYR QD . . 4.090 3.051 2.477 3.839 . 0 0 "[ . 1 . 2]" 1
436 1 25 ALA MB 1 44 TYR QE . . 4.510 4.149 3.719 4.548 0.038 20 0 "[ . 1 . 2]" 1
437 1 25 ALA MB 1 51 VAL MG2 . . 3.410 1.830 1.756 1.961 . 0 0 "[ . 1 . 2]" 1
438 1 26 LYS H 1 26 LYS HB2 . . 3.360 2.984 2.551 3.142 . 0 0 "[ . 1 . 2]" 1
439 1 26 LYS H 1 26 LYS HB3 . . 4.010 2.563 2.406 2.969 . 0 0 "[ . 1 . 2]" 1
440 1 26 LYS H 1 27 CYS H . . 4.500 4.496 4.474 4.513 0.013 7 0 "[ . 1 . 2]" 1
441 1 26 LYS H 1 51 VAL MG1 . . 5.190 3.847 3.616 4.126 . 0 0 "[ . 1 . 2]" 1
442 1 26 LYS H 1 51 VAL MG2 . . 4.270 2.432 1.989 2.885 . 0 0 "[ . 1 . 2]" 1
443 1 26 LYS HA 1 26 LYS HB2 . . 2.770 2.451 2.367 2.695 . 0 0 "[ . 1 . 2]" 1
444 1 26 LYS HA 1 27 CYS H . . 2.800 2.222 2.213 2.240 . 0 0 "[ . 1 . 2]" 1
445 1 26 LYS HA 1 27 CYS HB2 . . 4.740 4.262 4.150 4.389 . 0 0 "[ . 1 . 2]" 1
446 1 26 LYS HA 1 51 VAL MG2 . . 4.870 4.422 3.848 4.942 0.072 7 0 "[ . 1 . 2]" 1
447 1 26 LYS HB3 1 27 CYS H . . 4.290 3.977 3.535 4.114 . 0 0 "[ . 1 . 2]" 1
448 1 26 LYS QD 1 27 CYS H . . 4.760 1.919 1.856 2.164 . 0 0 "[ . 1 . 2]" 1
449 1 26 LYS QD 1 27 CYS HA . . 3.810 3.874 3.502 3.985 0.175 6 0 "[ . 1 . 2]" 1
450 1 27 CYS H 1 27 CYS HB2 . . 3.360 2.387 2.350 2.461 . 0 0 "[ . 1 . 2]" 1
451 1 27 CYS H 1 28 PRO HD3 . . 5.500 5.063 5.029 5.079 . 0 0 "[ . 1 . 2]" 1
452 1 27 CYS H 1 51 VAL MG1 . . 4.740 4.396 4.299 4.476 . 0 0 "[ . 1 . 2]" 1
453 1 27 CYS HA 1 28 PRO HB3 . . 4.880 4.867 4.850 4.877 . 0 0 "[ . 1 . 2]" 1
454 1 27 CYS HA 1 28 PRO HD2 . . 3.110 2.501 2.426 2.544 . 0 0 "[ . 1 . 2]" 1
455 1 27 CYS HA 1 28 PRO HD3 . . 3.220 2.344 2.309 2.365 . 0 0 "[ . 1 . 2]" 1
456 1 27 CYS HA 1 51 VAL HB . . 3.900 3.006 2.523 3.246 . 0 0 "[ . 1 . 2]" 1
457 1 27 CYS HA 1 51 VAL MG1 . . 3.490 3.269 3.068 3.419 . 0 0 "[ . 1 . 2]" 1
458 1 27 CYS HA 1 51 VAL MG2 . . 4.990 4.289 3.788 4.692 . 0 0 "[ . 1 . 2]" 1
459 1 27 CYS HB2 1 28 PRO HD2 . . 4.530 3.587 3.544 3.711 . 0 0 "[ . 1 . 2]" 1
460 1 27 CYS HB2 1 28 PRO HD3 . . 5.050 4.678 4.648 4.760 . 0 0 "[ . 1 . 2]" 1
461 1 27 CYS HB3 1 28 PRO HD2 . . 3.990 1.994 1.938 2.159 . 0 0 "[ . 1 . 2]" 1
462 1 27 CYS HB3 1 28 PRO HD3 . . 3.980 3.443 3.394 3.583 . 0 0 "[ . 1 . 2]" 1
463 1 28 PRO HA 1 29 SER H . . 2.810 2.280 2.217 2.322 . 0 0 "[ . 1 . 2]" 1
464 1 28 PRO HA 1 30 ALA H . . 4.220 3.768 3.656 3.826 . 0 0 "[ . 1 . 2]" 1
465 1 28 PRO HB2 1 29 SER H . . 3.930 2.953 2.822 3.165 . 0 0 "[ . 1 . 2]" 1
466 1 28 PRO HB2 1 30 ALA H . . 4.470 2.187 2.111 2.313 . 0 0 "[ . 1 . 2]" 1
467 1 28 PRO HB2 1 30 ALA MB . . 5.500 2.398 2.310 2.595 . 0 0 "[ . 1 . 2]" 1
468 1 28 PRO HB2 1 33 THR HB . . 3.950 3.752 2.707 4.080 0.130 14 0 "[ . 1 . 2]" 1
469 1 28 PRO HB3 1 29 SER H . . 4.640 3.639 3.564 3.764 . 0 0 "[ . 1 . 2]" 1
470 1 28 PRO HB3 1 30 ALA H . . 4.370 3.829 3.806 3.884 . 0 0 "[ . 1 . 2]" 1
471 1 28 PRO HB3 1 33 THR HB . . 4.730 4.715 4.116 4.882 0.152 14 0 "[ . 1 . 2]" 1
472 1 28 PRO HD2 1 51 VAL MG1 . . 4.310 4.336 4.187 4.428 0.118 8 0 "[ . 1 . 2]" 1
473 1 28 PRO HD2 1 53 CYS H . . 4.360 3.415 2.978 4.095 . 0 0 "[ . 1 . 2]" 1
474 1 28 PRO HD2 1 53 CYS HB2 . . 3.230 3.195 2.906 3.327 0.097 12 0 "[ . 1 . 2]" 1
475 1 28 PRO HD3 1 51 VAL MG1 . . 4.850 4.358 4.032 4.578 . 0 0 "[ . 1 . 2]" 1
476 1 28 PRO HD3 1 51 VAL MG2 . . 5.500 5.370 5.042 5.590 0.090 9 0 "[ . 1 . 2]" 1
477 1 28 PRO HD3 1 53 CYS H . . 4.820 4.128 3.711 4.829 0.009 8 0 "[ . 1 . 2]" 1
478 1 28 PRO HG2 1 30 ALA H . . 4.600 3.643 3.340 3.942 . 0 0 "[ . 1 . 2]" 1
479 1 28 PRO HG2 1 33 THR HB . . 4.750 2.010 1.904 2.211 . 0 0 "[ . 1 . 2]" 1
480 1 28 PRO HG2 1 53 CYS H . . 5.170 4.142 3.742 4.919 . 0 0 "[ . 1 . 2]" 1
481 1 28 PRO HG3 1 33 THR HB . . 5.000 3.110 2.760 3.794 . 0 0 "[ . 1 . 2]" 1
482 1 29 SER H 1 29 SER HB2 . . 3.860 3.319 2.687 3.637 . 0 0 "[ . 1 . 2]" 1
483 1 29 SER H 1 30 ALA H . . 3.350 2.485 2.396 2.561 . 0 0 "[ . 1 . 2]" 1
484 1 29 SER H 1 30 ALA MB . . 5.140 4.080 3.985 4.200 . 0 0 "[ . 1 . 2]" 1
485 1 29 SER HA 1 30 ALA H . . 3.490 3.270 3.181 3.369 . 0 0 "[ . 1 . 2]" 1
486 1 29 SER HA 1 34 LYS QB . . 5.460 4.604 3.044 4.963 . 0 0 "[ . 1 . 2]" 1
487 1 29 SER HB2 1 30 ALA H . . 4.710 3.900 3.459 4.403 . 0 0 "[ . 1 . 2]" 1
488 1 29 SER HB3 1 30 ALA H . . 5.060 4.499 4.367 4.601 . 0 0 "[ . 1 . 2]" 1
489 1 30 ALA H 1 30 ALA MB . . 3.210 2.052 2.024 2.115 . 0 0 "[ . 1 . 2]" 1
490 1 30 ALA MB 1 31 ALA H . . 4.470 3.082 2.766 3.197 . 0 0 "[ . 1 . 2]" 1
491 1 30 ALA MB 1 31 ALA HA . . 4.530 4.477 4.360 4.533 0.003 18 0 "[ . 1 . 2]" 1
492 1 30 ALA MB 1 32 ASN H . . 5.000 2.670 2.376 2.914 . 0 0 "[ . 1 . 2]" 1
493 1 30 ALA MB 1 32 ASN HB3 . . 4.710 3.856 3.290 4.646 . 0 0 "[ . 1 . 2]" 1
494 1 30 ALA MB 1 33 THR H . . 4.330 2.239 2.084 2.384 . 0 0 "[ . 1 . 2]" 1
495 1 30 ALA MB 1 34 LYS H . . 4.750 4.086 3.859 4.249 . 0 0 "[ . 1 . 2]" 1
496 1 31 ALA H 1 32 ASN H . . 5.500 2.704 2.593 2.795 . 0 0 "[ . 1 . 2]" 1
497 1 31 ALA HA 1 33 THR H . . 4.610 3.992 3.870 4.118 . 0 0 "[ . 1 . 2]" 1
498 1 31 ALA HA 1 34 LYS H . . 4.410 3.561 3.307 3.908 . 0 0 "[ . 1 . 2]" 1
499 1 31 ALA HA 1 34 LYS HG3 . . 5.090 2.521 2.095 3.183 . 0 0 "[ . 1 . 2]" 1
500 1 31 ALA MB 1 32 ASN H . . 4.630 2.800 2.494 3.067 . 0 0 "[ . 1 . 2]" 1
501 1 31 ALA MB 1 32 ASN HD21 . . 5.000 4.195 2.929 4.805 . 0 0 "[ . 1 . 2]" 1
502 1 32 ASN H 1 33 THR H . . 3.860 2.396 2.336 2.571 . 0 0 "[ . 1 . 2]" 1
503 1 32 ASN H 1 34 LYS H . . 4.930 3.943 3.756 4.145 . 0 0 "[ . 1 . 2]" 1
504 1 32 ASN HA 1 32 ASN HB3 . . 3.010 2.821 2.420 3.003 . 0 0 "[ . 1 . 2]" 1
505 1 32 ASN HA 1 32 ASN HD21 . . 4.020 2.904 2.099 3.903 . 0 0 "[ . 1 . 2]" 1
506 1 32 ASN HA 1 34 LYS H . . 4.420 3.898 3.745 4.009 . 0 0 "[ . 1 . 2]" 1
507 1 32 ASN HB2 1 33 THR H . . 5.230 3.578 2.927 4.128 . 0 0 "[ . 1 . 2]" 1
508 1 32 ASN HB2 1 34 LYS H . . 5.120 5.347 4.946 5.614 0.494 10 0 "[ . 1 . 2]" 1
509 1 33 THR H 1 34 LYS H . . 3.070 2.316 2.112 2.344 . 0 0 "[ . 1 . 2]" 1
510 1 33 THR HA 1 33 THR MG . . 3.340 2.127 1.964 2.269 . 0 0 "[ . 1 . 2]" 1
511 1 33 THR HA 1 54 ASP HA . . 3.600 3.076 2.680 3.527 . 0 0 "[ . 1 . 2]" 1
512 1 33 THR HA 1 54 ASP QB . . 4.660 4.573 4.480 4.689 0.029 8 0 "[ . 1 . 2]" 1
513 1 33 THR HB 1 34 LYS H . . 4.890 4.129 3.724 4.357 . 0 0 "[ . 1 . 2]" 1
514 1 34 LYS H 1 34 LYS QB . . 3.890 2.229 2.133 2.952 . 0 0 "[ . 1 . 2]" 1
515 1 34 LYS H 1 34 LYS HG2 . . 3.680 3.528 3.314 3.746 0.066 11 0 "[ . 1 . 2]" 1
516 1 34 LYS H 1 34 LYS HG3 . . 3.770 3.623 1.950 3.834 0.064 15 0 "[ . 1 . 2]" 1
517 1 34 LYS H 1 35 CYS H . . 4.800 4.530 4.457 4.591 . 0 0 "[ . 1 . 2]" 1
518 1 34 LYS HA 1 35 CYS H . . 3.140 2.522 2.328 2.565 . 0 0 "[ . 1 . 2]" 1
519 1 34 LYS QB 1 35 CYS H . . 3.470 2.230 2.128 2.601 . 0 0 "[ . 1 . 2]" 1
520 1 34 LYS QB 1 35 CYS HB2 . . 4.720 4.592 4.409 4.726 0.006 8 0 "[ . 1 . 2]" 1
521 1 34 LYS HG2 1 35 CYS H . . 5.500 3.851 3.549 4.488 . 0 0 "[ . 1 . 2]" 1
522 1 34 LYS HG3 1 35 CYS H . . 5.390 4.541 4.279 5.004 . 0 0 "[ . 1 . 2]" 1
523 1 35 CYS H 1 35 CYS HB2 . . 3.350 2.553 2.371 2.655 . 0 0 "[ . 1 . 2]" 1
524 1 35 CYS H 1 35 CYS HB3 . . 3.660 3.727 3.612 3.788 0.128 14 0 "[ . 1 . 2]" 1
525 1 35 CYS H 1 36 GLU H . . 5.030 4.383 4.266 4.551 . 0 0 "[ . 1 . 2]" 1
526 1 35 CYS HA 1 35 CYS HB3 . . 3.020 2.510 2.484 2.548 . 0 0 "[ . 1 . 2]" 1
527 1 35 CYS HA 1 36 GLU H . . 2.880 2.165 2.141 2.216 . 0 0 "[ . 1 . 2]" 1
528 1 35 CYS HA 1 36 GLU QB . . 4.610 4.203 4.046 4.450 . 0 0 "[ . 1 . 2]" 1
529 1 35 CYS HA 1 37 LYS H . . 4.350 3.700 3.488 3.987 . 0 0 "[ . 1 . 2]" 1
530 1 35 CYS HB2 1 36 GLU H . . 5.060 4.209 4.075 4.317 . 0 0 "[ . 1 . 2]" 1
531 1 35 CYS HB3 1 36 GLU H . . 4.430 3.228 2.974 3.424 . 0 0 "[ . 1 . 2]" 1
532 1 35 CYS HB3 1 37 LYS H . . 4.180 3.017 2.713 3.091 . 0 0 "[ . 1 . 2]" 1
533 1 36 GLU H 1 36 GLU QB . . 3.750 2.479 2.234 2.751 . 0 0 "[ . 1 . 2]" 1
534 1 36 GLU H 1 36 GLU HG3 . . 4.480 3.415 2.116 4.445 . 0 0 "[ . 1 . 2]" 1
535 1 36 GLU H 1 37 LYS H . . 3.350 2.252 2.236 2.285 . 0 0 "[ . 1 . 2]" 1
536 1 36 GLU H 1 40 ASN HB2 . . 5.490 4.647 4.416 4.803 . 0 0 "[ . 1 . 2]" 1
537 1 36 GLU H 1 40 ASN QD . . 4.400 3.369 2.618 4.022 . 0 0 "[ . 1 . 2]" 1
538 1 36 GLU HA 1 36 GLU HG3 . . 4.200 3.518 2.561 4.226 0.026 12 0 "[ . 1 . 2]" 1
539 1 36 GLU QB 1 37 LYS H . . 3.990 3.387 2.875 3.727 . 0 0 "[ . 1 . 2]" 1
540 1 36 GLU HG3 1 37 LYS H . . 5.130 3.199 1.943 4.329 . 0 0 "[ . 1 . 2]" 1
541 1 36 GLU HG3 1 37 LYS QB . . 3.900 2.959 2.483 4.137 0.237 3 0 "[ . 1 . 2]" 1
542 1 36 GLU HG3 1 37 LYS QG . . 5.500 4.702 4.286 5.658 0.158 12 0 "[ . 1 . 2]" 1
543 1 36 GLU HG3 1 40 ASN QD . . 5.500 4.070 1.913 6.089 0.589 3 2 "[ + . 1 .- 2]" 1
544 1 37 LYS H 1 37 LYS QB . . 3.440 2.701 2.606 2.757 . 0 0 "[ . 1 . 2]" 1
545 1 37 LYS H 1 37 LYS QG . . 4.960 4.199 4.178 4.230 . 0 0 "[ . 1 . 2]" 1
546 1 37 LYS H 1 38 ASP H . . 4.500 4.283 4.187 4.400 . 0 0 "[ . 1 . 2]" 1
547 1 37 LYS H 1 40 ASN H . . 4.830 4.908 4.816 4.986 0.156 2 0 "[ . 1 . 2]" 1
548 1 37 LYS H 1 40 ASN HB2 . . 4.630 3.822 3.600 4.104 . 0 0 "[ . 1 . 2]" 1
549 1 37 LYS H 1 40 ASN QD . . 4.160 2.700 2.013 3.126 . 0 0 "[ . 1 . 2]" 1
550 1 37 LYS HA 1 37 LYS QG . . 3.520 2.302 2.143 2.460 . 0 0 "[ . 1 . 2]" 1
551 1 37 LYS HA 1 38 ASP H . . 2.710 2.198 2.147 2.292 . 0 0 "[ . 1 . 2]" 1
552 1 37 LYS HA 1 38 ASP QB . . 4.810 4.176 4.073 4.509 . 0 0 "[ . 1 . 2]" 1
553 1 37 LYS QB 1 38 ASP H . . 3.660 3.565 3.306 3.682 0.022 2 0 "[ . 1 . 2]" 1
554 1 37 LYS QB 1 40 ASN H . . 4.500 4.499 4.240 4.592 0.092 20 0 "[ . 1 . 2]" 1
555 1 37 LYS QB 1 40 ASN QD . . 3.570 2.820 2.110 3.407 . 0 0 "[ . 1 . 2]" 1
556 1 37 LYS QD 1 40 ASN QD . . 5.070 4.313 3.884 4.695 . 0 0 "[ . 1 . 2]" 1
557 1 37 LYS QG 1 38 ASP HA . . 4.880 4.625 4.261 4.887 0.007 17 0 "[ . 1 . 2]" 1
558 1 37 LYS QG 1 40 ASN H . . 5.460 5.332 4.794 5.471 0.011 20 0 "[ . 1 . 2]" 1
559 1 38 ASP H 1 38 ASP QB . . 3.300 2.280 2.188 2.668 . 0 0 "[ . 1 . 2]" 1
560 1 38 ASP H 1 39 GLY H . . 4.610 4.628 4.601 4.644 0.034 17 0 "[ . 1 . 2]" 1
561 1 38 ASP HA 1 39 GLY H . . 2.890 2.247 2.195 2.295 . 0 0 "[ . 1 . 2]" 1
562 1 38 ASP HA 1 39 GLY QA . . 5.470 3.985 3.957 4.012 . 0 0 "[ . 1 . 2]" 1
563 1 38 ASP HA 1 40 ASN H . . 4.080 3.202 3.136 3.260 . 0 0 "[ . 1 . 2]" 1
564 1 38 ASP QB 1 39 GLY H . . 4.110 3.214 2.761 3.606 . 0 0 "[ . 1 . 2]" 1
565 1 38 ASP QB 1 39 GLY QA . . 4.770 3.991 3.736 4.230 . 0 0 "[ . 1 . 2]" 1
566 1 39 GLY H 1 40 ASN H . . 3.250 2.441 2.324 2.544 . 0 0 "[ . 1 . 2]" 1
567 1 39 GLY H 1 40 ASN HB2 . . 4.540 4.199 4.115 4.324 . 0 0 "[ . 1 . 2]" 1
568 1 39 GLY H 1 40 ASN HB3 . . 5.500 5.333 5.235 5.576 0.076 20 0 "[ . 1 . 2]" 1
569 1 40 ASN H 1 40 ASN HB2 . . 3.490 2.071 2.066 2.098 . 0 0 "[ . 1 . 2]" 1
570 1 40 ASN H 1 40 ASN HB3 . . 3.400 3.263 3.213 3.393 . 0 0 "[ . 1 . 2]" 1
571 1 40 ASN H 1 40 ASN QD . . 5.500 3.407 2.654 4.361 . 0 0 "[ . 1 . 2]" 1
572 1 40 ASN H 1 41 LYS H . . 4.730 4.576 4.558 4.621 . 0 0 "[ . 1 . 2]" 1
573 1 40 ASN HA 1 41 LYS H . . 2.730 2.594 2.503 2.608 . 0 0 "[ . 1 . 2]" 1
574 1 40 ASN HA 1 41 LYS HA . . 5.500 4.331 4.323 4.351 . 0 0 "[ . 1 . 2]" 1
575 1 40 ASN HA 1 41 LYS QG . . 5.230 4.928 4.756 5.013 . 0 0 "[ . 1 . 2]" 1
576 1 40 ASN HB2 1 41 LYS H . . 3.740 3.754 3.699 3.847 0.107 20 0 "[ . 1 . 2]" 1
577 1 40 ASN HB3 1 41 LYS H . . 3.830 2.393 2.225 2.469 . 0 0 "[ . 1 . 2]" 1
578 1 40 ASN QD 1 41 LYS H . . 5.250 4.154 3.834 4.277 . 0 0 "[ . 1 . 2]" 1
579 1 41 LYS H 1 41 LYS QB . . 3.270 2.100 2.074 2.162 . 0 0 "[ . 1 . 2]" 1
580 1 41 LYS H 1 41 LYS HD3 . . 4.910 4.899 4.790 5.172 0.262 3 0 "[ . 1 . 2]" 1
581 1 41 LYS H 1 41 LYS QG . . 4.580 3.533 3.372 3.672 . 0 0 "[ . 1 . 2]" 1
582 1 41 LYS H 1 42 CYS H . . 4.960 4.601 4.514 4.616 . 0 0 "[ . 1 . 2]" 1
583 1 41 LYS HA 1 42 CYS H . . 2.670 2.275 2.155 2.291 . 0 0 "[ . 1 . 2]" 1
584 1 41 LYS HA 1 42 CYS HA . . 4.660 4.467 4.399 4.479 . 0 0 "[ . 1 . 2]" 1
585 1 41 LYS QB 1 41 LYS QE . . 3.450 3.467 3.443 3.516 0.066 3 0 "[ . 1 . 2]" 1
586 1 41 LYS QB 1 55 PHE QD . . 5.230 5.303 4.833 5.433 0.203 10 0 "[ . 1 . 2]" 1
587 1 41 LYS HD2 1 42 CYS H . . 4.830 2.816 1.944 5.177 0.347 3 0 "[ . 1 . 2]" 1
588 1 41 LYS HD3 1 42 CYS H . . 5.160 2.637 2.369 3.856 . 0 0 "[ . 1 . 2]" 1
589 1 41 LYS QE 1 42 CYS H . . 5.500 3.474 2.353 4.367 . 0 0 "[ . 1 . 2]" 1
590 1 41 LYS QG 1 42 CYS H . . 4.110 3.587 3.001 3.732 . 0 0 "[ . 1 . 2]" 1
591 1 41 LYS QG 1 42 CYS HA . . 5.500 5.510 5.277 5.564 0.064 15 0 "[ . 1 . 2]" 1
592 1 42 CYS H 1 43 THR H . . 5.210 4.390 4.373 4.471 . 0 0 "[ . 1 . 2]" 1
593 1 42 CYS HA 1 43 THR H . . 3.060 2.345 2.341 2.355 . 0 0 "[ . 1 . 2]" 1
594 1 42 CYS HA 1 53 CYS HA . . 3.590 2.922 2.047 3.639 0.049 5 0 "[ . 1 . 2]" 1
595 1 42 CYS HB2 1 43 THR H . . 3.940 3.979 3.939 3.988 0.048 7 0 "[ . 1 . 2]" 1
596 1 42 CYS HB3 1 43 THR H . . 3.530 3.536 3.500 3.558 0.028 20 0 "[ . 1 . 2]" 1
597 1 42 CYS HB3 1 51 VAL MG1 . . 5.340 4.528 4.177 4.788 . 0 0 "[ . 1 . 2]" 1
598 1 43 THR H 1 51 VAL MG1 . . 4.230 3.162 3.031 3.373 . 0 0 "[ . 1 . 2]" 1
599 1 43 THR H 1 52 LYS H . . 3.630 3.771 3.620 3.885 0.255 17 0 "[ . 1 . 2]" 1
600 1 43 THR H 1 52 LYS HA . . 5.500 5.251 4.962 5.516 0.016 16 0 "[ . 1 . 2]" 1
601 1 43 THR H 1 52 LYS HB3 . . 4.870 4.766 4.552 4.925 0.055 9 0 "[ . 1 . 2]" 1
602 1 43 THR H 1 52 LYS QG . . 5.500 5.165 4.874 5.301 . 0 0 "[ . 1 . 2]" 1
603 1 43 THR H 1 53 CYS HA . . 4.310 3.317 2.847 3.772 . 0 0 "[ . 1 . 2]" 1
604 1 43 THR HA 1 44 TYR H . . 2.760 2.227 2.209 2.275 . 0 0 "[ . 1 . 2]" 1
605 1 43 THR HA 1 44 TYR HB2 . . 5.050 4.746 4.594 4.791 . 0 0 "[ . 1 . 2]" 1
606 1 43 THR HB 1 44 TYR H . . 3.310 3.279 2.983 3.389 0.079 16 0 "[ . 1 . 2]" 1
607 1 43 THR HB 1 52 LYS H . . 4.190 3.240 2.998 3.574 . 0 0 "[ . 1 . 2]" 1
608 1 44 TYR H 1 44 TYR HB2 . . 4.060 3.472 3.374 3.526 . 0 0 "[ . 1 . 2]" 1
609 1 44 TYR H 1 44 TYR HB3 . . 3.750 2.622 2.572 2.675 . 0 0 "[ . 1 . 2]" 1
610 1 44 TYR H 1 44 TYR QD . . 4.620 4.083 3.948 4.331 . 0 0 "[ . 1 . 2]" 1
611 1 44 TYR H 1 45 ASP H . . 5.060 4.215 4.118 4.282 . 0 0 "[ . 1 . 2]" 1
612 1 44 TYR H 1 51 VAL MG1 . . 4.360 4.331 4.213 4.457 0.097 8 0 "[ . 1 . 2]" 1
613 1 44 TYR H 1 52 LYS H . . 5.500 4.728 4.416 5.198 . 0 0 "[ . 1 . 2]" 1
614 1 44 TYR HA 1 44 TYR QD . . 3.760 2.805 2.225 3.079 . 0 0 "[ . 1 . 2]" 1
615 1 44 TYR HA 1 44 TYR QE . . 5.500 4.833 4.537 4.931 . 0 0 "[ . 1 . 2]" 1
616 1 44 TYR HA 1 45 ASP H . . 3.090 2.146 2.137 2.156 . 0 0 "[ . 1 . 2]" 1
617 1 44 TYR HA 1 45 ASP HB2 . . 4.410 4.378 4.310 4.494 0.084 13 0 "[ . 1 . 2]" 1
618 1 44 TYR HA 1 45 ASP HB3 . . 4.770 4.800 4.670 4.843 0.073 18 0 "[ . 1 . 2]" 1
619 1 44 TYR HA 1 50 LYS H . . 5.500 5.376 5.209 5.525 0.025 1 0 "[ . 1 . 2]" 1
620 1 44 TYR HA 1 51 VAL HA . . 3.570 2.164 2.077 2.531 . 0 0 "[ . 1 . 2]" 1
621 1 44 TYR HB2 1 45 ASP H . . 4.450 4.060 3.983 4.244 . 0 0 "[ . 1 . 2]" 1
622 1 44 TYR HB2 1 51 VAL HA . . 5.500 3.682 3.471 4.188 . 0 0 "[ . 1 . 2]" 1
623 1 44 TYR HB2 1 51 VAL MG2 . . 3.300 2.517 2.116 2.992 . 0 0 "[ . 1 . 2]" 1
624 1 44 TYR HB3 1 45 ASP H . . 5.300 4.391 4.324 4.475 . 0 0 "[ . 1 . 2]" 1
625 1 44 TYR QD 1 45 ASP H . . 4.110 3.147 2.475 3.494 . 0 0 "[ . 1 . 2]" 1
626 1 44 TYR QD 1 46 SER H . . 4.930 4.449 4.124 4.802 . 0 0 "[ . 1 . 2]" 1
627 1 44 TYR QD 1 46 SER HA . . 5.330 4.428 4.271 4.629 . 0 0 "[ . 1 . 2]" 1
628 1 44 TYR QD 1 46 SER HB3 . . 4.760 4.465 3.807 5.056 0.296 11 0 "[ . 1 . 2]" 1
629 1 44 TYR QD 1 49 ARG HA . . 5.030 4.260 4.072 4.457 . 0 0 "[ . 1 . 2]" 1
630 1 44 TYR QD 1 50 LYS H . . 5.500 4.686 4.332 5.098 . 0 0 "[ . 1 . 2]" 1
631 1 44 TYR QD 1 50 LYS HA . . 4.970 4.764 4.563 4.995 0.025 20 0 "[ . 1 . 2]" 1
632 1 44 TYR QD 1 51 VAL HA . . 4.420 3.399 3.036 3.786 . 0 0 "[ . 1 . 2]" 1
633 1 44 TYR QD 1 51 VAL HB . . 4.800 4.689 4.456 4.880 0.080 19 0 "[ . 1 . 2]" 1
634 1 44 TYR QD 1 51 VAL MG2 . . 3.310 1.918 1.870 2.020 . 0 0 "[ . 1 . 2]" 1
635 1 44 TYR QE 1 45 ASP H . . 5.450 4.427 4.132 4.642 . 0 0 "[ . 1 . 2]" 1
636 1 44 TYR QE 1 46 SER H . . 5.160 4.242 3.904 4.705 . 0 0 "[ . 1 . 2]" 1
637 1 44 TYR QE 1 46 SER HA . . 3.290 3.007 2.691 3.346 0.056 20 0 "[ . 1 . 2]" 1
638 1 44 TYR QE 1 46 SER HB2 . . 4.030 3.316 2.217 4.035 0.005 17 0 "[ . 1 . 2]" 1
639 1 44 TYR QE 1 49 ARG H . . 4.860 4.573 4.283 4.860 0.000 9 0 "[ . 1 . 2]" 1
640 1 44 TYR QE 1 49 ARG HA . . 3.710 2.654 2.354 2.951 . 0 0 "[ . 1 . 2]" 1
641 1 44 TYR QE 1 49 ARG HB2 . . 5.070 4.965 4.710 5.111 0.041 13 0 "[ . 1 . 2]" 1
642 1 44 TYR QE 1 49 ARG HB3 . . 4.530 3.678 3.329 3.978 . 0 0 "[ . 1 . 2]" 1
643 1 44 TYR QE 1 49 ARG QD . . 5.140 4.711 3.849 5.113 . 0 0 "[ . 1 . 2]" 1
644 1 44 TYR QE 1 49 ARG HG2 . . 5.440 4.422 3.901 4.767 . 0 0 "[ . 1 . 2]" 1
645 1 44 TYR QE 1 50 LYS H . . 5.210 4.483 4.124 4.877 . 0 0 "[ . 1 . 2]" 1
646 1 44 TYR QE 1 51 VAL MG2 . . 4.070 3.480 3.193 3.676 . 0 0 "[ . 1 . 2]" 1
647 1 45 ASP H 1 45 ASP HB2 . . 3.550 2.642 2.591 2.752 . 0 0 "[ . 1 . 2]" 1
648 1 45 ASP H 1 45 ASP HB3 . . 3.420 2.684 2.566 2.721 . 0 0 "[ . 1 . 2]" 1
649 1 45 ASP H 1 46 SER H . . 4.790 4.403 4.309 4.446 . 0 0 "[ . 1 . 2]" 1
650 1 45 ASP H 1 50 LYS H . . 4.250 3.591 3.425 3.756 . 0 0 "[ . 1 . 2]" 1
651 1 45 ASP H 1 50 LYS QB . . 4.840 4.491 4.414 4.871 0.031 8 0 "[ . 1 . 2]" 1
652 1 45 ASP H 1 51 VAL HA . . 4.180 3.013 2.861 3.305 . 0 0 "[ . 1 . 2]" 1
653 1 45 ASP H 1 51 VAL MG1 . . 5.160 4.487 4.357 4.717 . 0 0 "[ . 1 . 2]" 1
654 1 45 ASP H 1 51 VAL MG2 . . 5.200 3.815 3.397 4.143 . 0 0 "[ . 1 . 2]" 1
655 1 45 ASP HA 1 46 SER H . . 2.910 2.141 2.138 2.145 . 0 0 "[ . 1 . 2]" 1
656 1 45 ASP HB2 1 46 SER H . . 4.510 4.405 4.366 4.472 . 0 0 "[ . 1 . 2]" 1
657 1 45 ASP HB2 1 50 LYS H . . 4.450 4.145 3.927 4.475 0.025 5 0 "[ . 1 . 2]" 1
658 1 45 ASP HB3 1 46 SER H . . 4.690 4.150 4.092 4.290 . 0 0 "[ . 1 . 2]" 1
659 1 45 ASP HB3 1 48 ASN H . . 4.930 2.945 2.811 3.193 . 0 0 "[ . 1 . 2]" 1
660 1 45 ASP HB3 1 49 ARG H . . 4.350 3.570 3.391 3.817 . 0 0 "[ . 1 . 2]" 1
661 1 45 ASP HB3 1 50 LYS H . . 3.590 2.559 2.336 2.789 . 0 0 "[ . 1 . 2]" 1
662 1 45 ASP HB3 1 50 LYS QB . . 3.860 3.355 3.195 3.848 . 0 0 "[ . 1 . 2]" 1
663 1 46 SER H 1 46 SER HB2 . . 3.860 3.434 2.861 3.628 . 0 0 "[ . 1 . 2]" 1
664 1 46 SER H 1 46 SER HB3 . . 3.410 2.383 2.157 2.884 . 0 0 "[ . 1 . 2]" 1
665 1 46 SER HA 1 49 ARG HG2 . . 5.160 3.566 3.251 3.801 . 0 0 "[ . 1 . 2]" 1
666 1 47 TYR H 1 47 TYR HB2 . . 3.410 2.530 2.408 2.722 . 0 0 "[ . 1 . 2]" 1
667 1 47 TYR H 1 47 TYR HB3 . . 3.330 2.590 2.428 2.727 . 0 0 "[ . 1 . 2]" 1
668 1 47 TYR H 1 47 TYR QD . . 4.630 4.204 4.166 4.222 . 0 0 "[ . 1 . 2]" 1
669 1 47 TYR H 1 48 ASN H . . 3.300 2.521 2.462 2.646 . 0 0 "[ . 1 . 2]" 1
670 1 47 TYR H 1 49 ARG H . . 4.260 3.397 3.286 3.527 . 0 0 "[ . 1 . 2]" 1
671 1 47 TYR H 1 49 ARG HA . . 5.500 5.009 4.891 5.129 . 0 0 "[ . 1 . 2]" 1
672 1 47 TYR HA 1 47 TYR HB2 . . 2.990 2.508 2.428 2.584 . 0 0 "[ . 1 . 2]" 1
673 1 47 TYR HA 1 47 TYR QD . . 3.390 2.887 2.632 3.101 . 0 0 "[ . 1 . 2]" 1
674 1 47 TYR HB2 1 48 ASN H . . 3.950 3.781 3.661 3.867 . 0 0 "[ . 1 . 2]" 1
675 1 47 TYR HB3 1 48 ASN H . . 3.650 2.539 2.504 2.553 . 0 0 "[ . 1 . 2]" 1
676 1 47 TYR HB3 1 48 ASN HD21 . . 5.500 5.039 4.654 5.501 0.001 13 0 "[ . 1 . 2]" 1
677 1 47 TYR HB3 1 49 ARG H . . 5.220 4.495 4.409 4.517 . 0 0 "[ . 1 . 2]" 1
678 1 47 TYR QD 1 48 ASN H . . 4.920 3.595 3.340 3.799 . 0 0 "[ . 1 . 2]" 1
679 1 47 TYR QD 1 48 ASN HB2 . . 5.130 4.840 4.364 5.146 0.016 8 0 "[ . 1 . 2]" 1
680 1 47 TYR QD 1 48 ASN HB3 . . 4.330 3.541 2.634 4.133 . 0 0 "[ . 1 . 2]" 1
681 1 47 TYR QD 1 48 ASN HD21 . . 5.500 5.287 4.334 5.485 . 0 0 "[ . 1 . 2]" 1
682 1 47 TYR QD 1 48 ASN HD22 . . 5.090 4.850 4.670 5.089 . 0 0 "[ . 1 . 2]" 1
683 1 48 ASN H 1 48 ASN HB2 . . 3.950 3.371 3.159 3.733 . 0 0 "[ . 1 . 2]" 1
684 1 48 ASN H 1 48 ASN HB3 . . 4.010 3.488 2.965 3.649 . 0 0 "[ . 1 . 2]" 1
685 1 48 ASN H 1 48 ASN HD22 . . 4.960 3.549 3.447 4.362 . 0 0 "[ . 1 . 2]" 1
686 1 48 ASN H 1 49 ARG H . . 3.110 2.141 2.096 2.173 . 0 0 "[ . 1 . 2]" 1
687 1 48 ASN H 1 49 ARG HA . . 4.280 4.309 4.288 4.325 0.045 14 0 "[ . 1 . 2]" 1
688 1 48 ASN H 1 49 ARG HG2 . . 5.500 4.874 4.605 5.615 0.115 11 0 "[ . 1 . 2]" 1
689 1 48 ASN HA 1 48 ASN HD21 . . 4.840 4.513 4.491 4.626 . 0 0 "[ . 1 . 2]" 1
690 1 48 ASN HA 1 48 ASN HD22 . . 5.410 5.192 5.103 5.399 . 0 0 "[ . 1 . 2]" 1
691 1 48 ASN HA 1 49 ARG HB2 . . 4.650 4.408 4.139 4.539 . 0 0 "[ . 1 . 2]" 1
692 1 48 ASN HB2 1 48 ASN HD22 . . 3.850 3.455 3.433 3.626 . 0 0 "[ . 1 . 2]" 1
693 1 48 ASN HB2 1 49 ARG H . . 5.160 3.902 3.732 4.318 . 0 0 "[ . 1 . 2]" 1
694 1 48 ASN HB2 1 50 LYS H . . 5.500 3.145 2.822 4.133 . 0 0 "[ . 1 . 2]" 1
695 1 48 ASN HB3 1 48 ASN HD22 . . 4.050 3.930 3.591 3.972 . 0 0 "[ . 1 . 2]" 1
696 1 48 ASN HB3 1 49 ARG H . . 5.360 4.550 4.358 4.584 . 0 0 "[ . 1 . 2]" 1
697 1 48 ASN HB3 1 50 LYS QB . . 4.400 3.994 3.829 4.267 . 0 0 "[ . 1 . 2]" 1
698 1 48 ASN HD21 1 50 LYS QB . . 4.250 2.088 1.870 3.105 . 0 0 "[ . 1 . 2]" 1
699 1 48 ASN HD21 1 50 LYS QE . . 4.680 3.505 2.043 4.686 0.006 13 0 "[ . 1 . 2]" 1
700 1 48 ASN HD21 1 50 LYS QG . . 4.430 3.354 2.054 4.444 0.014 13 0 "[ . 1 . 2]" 1
701 1 48 ASN HD22 1 50 LYS QB . . 4.650 3.432 2.048 4.690 0.040 8 0 "[ . 1 . 2]" 1
702 1 48 ASN HD22 1 50 LYS QE . . 5.500 4.294 2.638 5.516 0.016 14 0 "[ . 1 . 2]" 1
703 1 48 ASN HD22 1 50 LYS QG . . 4.300 4.199 3.228 4.420 0.120 19 0 "[ . 1 . 2]" 1
704 1 49 ARG H 1 49 ARG HA . . 2.830 2.276 2.274 2.279 . 0 0 "[ . 1 . 2]" 1
705 1 49 ARG H 1 49 ARG HB3 . . 4.140 3.999 3.951 4.054 . 0 0 "[ . 1 . 2]" 1
706 1 49 ARG H 1 49 ARG HG2 . . 4.480 2.939 2.701 3.570 . 0 0 "[ . 1 . 2]" 1
707 1 49 ARG H 1 49 ARG HG3 . . 4.190 3.214 2.839 3.669 . 0 0 "[ . 1 . 2]" 1
708 1 49 ARG H 1 50 LYS H . . 3.390 2.703 2.610 2.758 . 0 0 "[ . 1 . 2]" 1
709 1 49 ARG H 1 50 LYS QB . . 4.910 4.480 4.422 4.643 . 0 0 "[ . 1 . 2]" 1
710 1 49 ARG HA 1 49 ARG QD . . 4.390 3.724 3.283 4.012 . 0 0 "[ . 1 . 2]" 1
711 1 49 ARG HA 1 49 ARG HG2 . . 3.950 2.540 2.273 2.627 . 0 0 "[ . 1 . 2]" 1
712 1 49 ARG HA 1 49 ARG HG3 . . 3.620 3.465 3.003 3.626 0.006 15 0 "[ . 1 . 2]" 1
713 1 49 ARG HA 1 50 LYS H . . 3.560 2.947 2.918 2.989 . 0 0 "[ . 1 . 2]" 1
714 1 49 ARG HA 1 50 LYS QB . . 5.100 4.834 4.810 4.973 . 0 0 "[ . 1 . 2]" 1
715 1 49 ARG HB3 1 49 ARG QD . . 3.790 2.200 2.000 2.399 . 0 0 "[ . 1 . 2]" 1
716 1 49 ARG HB3 1 50 LYS H . . 4.800 4.492 4.391 4.532 . 0 0 "[ . 1 . 2]" 1
717 1 50 LYS H 1 50 LYS QB . . 3.020 2.331 2.289 2.510 . 0 0 "[ . 1 . 2]" 1
718 1 50 LYS H 1 50 LYS QG . . 4.380 3.765 2.557 3.958 . 0 0 "[ . 1 . 2]" 1
719 1 50 LYS H 1 51 VAL H . . 4.650 4.485 4.464 4.521 . 0 0 "[ . 1 . 2]" 1
720 1 50 LYS HA 1 51 VAL H . . 2.640 2.206 2.186 2.224 . 0 0 "[ . 1 . 2]" 1
721 1 50 LYS HA 1 51 VAL HB . . 4.840 4.728 4.628 4.882 0.042 3 0 "[ . 1 . 2]" 1
722 1 50 LYS HA 1 51 VAL MG2 . . 4.670 3.363 3.224 3.525 . 0 0 "[ . 1 . 2]" 1
723 1 50 LYS QB 1 51 VAL H . . 3.600 3.544 3.015 3.622 0.022 17 0 "[ . 1 . 2]" 1
724 1 50 LYS QG 1 51 VAL H . . 4.900 2.331 2.126 3.343 . 0 0 "[ . 1 . 2]" 1
725 1 50 LYS QG 1 52 LYS HA . . 4.330 4.167 4.055 4.378 0.048 8 0 "[ . 1 . 2]" 1
726 1 51 VAL H 1 51 VAL HB . . 3.380 2.643 2.588 2.733 . 0 0 "[ . 1 . 2]" 1
727 1 51 VAL H 1 51 VAL MG1 . . 4.020 3.837 3.821 3.858 . 0 0 "[ . 1 . 2]" 1
728 1 51 VAL H 1 51 VAL MG2 . . 3.770 2.375 2.081 2.691 . 0 0 "[ . 1 . 2]" 1
729 1 51 VAL H 1 52 LYS H . . 5.500 4.408 4.309 4.482 . 0 0 "[ . 1 . 2]" 1
730 1 51 VAL HA 1 51 VAL MG1 . . 3.670 2.374 2.282 2.424 . 0 0 "[ . 1 . 2]" 1
731 1 51 VAL HA 1 51 VAL MG2 . . 3.680 2.478 2.396 2.556 . 0 0 "[ . 1 . 2]" 1
732 1 51 VAL HA 1 52 LYS H . . 2.920 2.147 2.139 2.160 . 0 0 "[ . 1 . 2]" 1
733 1 51 VAL MG1 1 52 LYS H . . 3.750 2.656 2.507 2.820 . 0 0 "[ . 1 . 2]" 1
734 1 52 LYS H 1 52 LYS HB2 . . 4.040 3.056 2.946 3.119 . 0 0 "[ . 1 . 2]" 1
735 1 52 LYS H 1 52 LYS HB3 . . 4.040 2.554 2.489 2.644 . 0 0 "[ . 1 . 2]" 1
736 1 52 LYS H 1 53 CYS H . . 5.340 4.366 4.270 4.463 . 0 0 "[ . 1 . 2]" 1
737 1 52 LYS HA 1 52 LYS QG . . 3.790 2.593 2.458 3.077 . 0 0 "[ . 1 . 2]" 1
738 1 52 LYS HA 1 53 CYS H . . 3.100 2.163 2.140 2.205 . 0 0 "[ . 1 . 2]" 1
739 1 52 LYS HB2 1 53 CYS H . . 5.220 4.197 4.046 4.301 . 0 0 "[ . 1 . 2]" 1
740 1 52 LYS HB3 1 53 CYS H . . 4.720 4.216 3.971 4.360 . 0 0 "[ . 1 . 2]" 1
741 1 52 LYS QG 1 53 CYS H . . 4.820 2.792 2.287 3.434 . 0 0 "[ . 1 . 2]" 1
742 1 52 LYS QG 1 54 ASP QB . . 4.610 3.956 3.631 4.251 . 0 0 "[ . 1 . 2]" 1
743 1 53 CYS H 1 53 CYS HB2 . . 4.040 2.675 2.422 3.062 . 0 0 "[ . 1 . 2]" 1
744 1 53 CYS HB3 1 54 ASP H . . 4.730 3.001 2.836 3.107 . 0 0 "[ . 1 . 2]" 1
745 1 54 ASP H 1 54 ASP HA . . 2.880 2.930 2.925 2.937 0.057 20 0 "[ . 1 . 2]" 1
746 1 54 ASP H 1 54 ASP QB . . 3.700 2.912 2.578 3.247 . 0 0 "[ . 1 . 2]" 1
747 1 54 ASP H 1 55 PHE H . . 4.540 4.372 4.244 4.414 . 0 0 "[ . 1 . 2]" 1
748 1 54 ASP H 1 55 PHE QD . . 4.850 4.476 3.857 5.310 0.460 15 0 "[ . 1 . 2]" 1
749 1 54 ASP HA 1 55 PHE H . . 3.010 2.246 2.157 2.273 . 0 0 "[ . 1 . 2]" 1
750 1 54 ASP QB 1 55 PHE H . . 5.190 3.161 2.739 3.678 . 0 0 "[ . 1 . 2]" 1
751 1 55 PHE H 1 55 PHE QB . . 3.730 2.550 2.180 3.111 . 0 0 "[ . 1 . 2]" 1
752 1 55 PHE H 1 55 PHE QD . . 3.520 3.042 2.127 3.720 0.200 16 0 "[ . 1 . 2]" 1
753 1 55 PHE H 1 56 ARG H . . 4.860 4.476 4.196 4.646 . 0 0 "[ . 1 . 2]" 1
754 1 55 PHE HA 1 55 PHE QD . . 3.500 2.788 2.038 3.660 0.160 1 0 "[ . 1 . 2]" 1
755 1 55 PHE QB 1 56 ARG H . . 5.500 2.617 2.184 3.575 . 0 0 "[ . 1 . 2]" 1
756 1 55 PHE QB 1 56 ARG HA . . 4.330 4.015 3.824 4.306 . 0 0 "[ . 1 . 2]" 1
757 1 56 ARG H 1 56 ARG QG . . 4.720 3.465 2.114 4.233 . 0 0 "[ . 1 . 2]" 1
758 1 56 ARG H 1 57 HIS H . . 4.420 4.341 4.272 4.436 0.016 14 0 "[ . 1 . 2]" 1
759 1 56 ARG HA 1 56 ARG QG . . 3.840 2.452 2.034 3.395 . 0 0 "[ . 1 . 2]" 1
760 1 56 ARG HA 1 57 HIS H . . 3.380 2.269 2.258 2.282 . 0 0 "[ . 1 . 2]" 1
761 1 56 ARG QB 1 57 HIS H . . 3.910 2.839 2.731 3.104 . 0 0 "[ . 1 . 2]" 1
762 1 56 ARG QB 1 57 HIS HA . . 4.380 4.427 4.364 4.567 0.187 15 0 "[ . 1 . 2]" 1
763 1 56 ARG QB 1 57 HIS QB . . 3.320 3.130 2.984 3.238 . 0 0 "[ . 1 . 2]" 1
764 1 56 ARG QG 1 57 HIS H . . 4.760 3.726 3.354 4.202 . 0 0 "[ . 1 . 2]" 1
765 1 57 HIS H 1 57 HIS QB . . 3.750 2.972 2.910 3.037 . 0 0 "[ . 1 . 2]" 1
766 1 57 HIS H 1 57 HIS HD2 . . 5.390 4.769 3.525 5.497 0.107 15 0 "[ . 1 . 2]" 1
767 1 57 HIS HA 1 57 HIS HD2 . . 4.960 3.323 2.248 4.294 . 0 0 "[ . 1 . 2]" 1
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