NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
431418 |
2jq8   |
15271 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2jq8
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 606
_Distance_constraint_stats_list.Viol_count 996
_Distance_constraint_stats_list.Viol_total 1522.171
_Distance_constraint_stats_list.Viol_max 0.815
_Distance_constraint_stats_list.Viol_rms 0.0351
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0063
_Distance_constraint_stats_list.Viol_average_violations_only 0.0764
_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 3 GLU 1.097 0.256 18 0 "[ . 1 . 2]"
1 4 SER 1.978 0.179 19 0 "[ . 1 . 2]"
1 5 CYS 2.412 0.464 4 0 "[ . 1 . 2]"
1 6 LYS 3.718 0.346 11 0 "[ . 1 . 2]"
1 7 GLY 1.522 0.181 10 0 "[ . 1 . 2]"
1 8 ARG 4.908 0.318 18 0 "[ . 1 . 2]"
1 9 CYS 2.695 0.318 18 0 "[ . 1 . 2]"
1 10 THR 0.780 0.116 14 0 "[ . 1 . 2]"
1 11 GLU 4.157 0.582 12 2 "[ . - 1 + . 2]"
1 12 GLY 2.549 0.582 12 2 "[ . - 1 + . 2]"
1 13 PHE 2.297 0.121 20 0 "[ . 1 . 2]"
1 14 ASN 5.794 0.289 17 0 "[ . 1 . 2]"
1 15 VAL 4.907 0.129 9 0 "[ . 1 . 2]"
1 16 ASP 2.053 0.289 17 0 "[ . 1 . 2]"
1 17 LYS 4.139 0.187 8 0 "[ . 1 . 2]"
1 18 LYS 4.574 0.392 13 0 "[ . 1 . 2]"
1 19 CYS 4.623 0.377 8 0 "[ . 1 . 2]"
1 20 GLN 7.337 0.246 6 0 "[ . 1 . 2]"
1 21 CYS 1.358 0.186 12 0 "[ . 1 . 2]"
1 22 ASP 4.516 0.453 1 0 "[ . 1 . 2]"
1 23 GLU 4.451 0.453 1 0 "[ . 1 . 2]"
1 24 LEU 2.968 0.150 5 0 "[ . 1 . 2]"
1 25 CYS 0.630 0.163 18 0 "[ . 1 . 2]"
1 26 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 27 TYR 2.582 0.103 4 0 "[ . 1 . 2]"
1 28 TYR 2.888 0.145 15 0 "[ . 1 . 2]"
1 29 GLN 1.060 0.157 19 0 "[ . 1 . 2]"
1 30 SER 1.601 0.157 19 0 "[ . 1 . 2]"
1 31 CYS 3.418 0.521 11 1 "[ . 1+ . 2]"
1 32 CYS 10.242 0.815 11 8 "[ * *** 1+* . - *2]"
1 33 THR 0.195 0.055 5 0 "[ . 1 . 2]"
1 34 ASP 4.182 0.587 3 1 "[ + . 1 . 2]"
1 35 TYR 15.433 0.815 11 8 "[ * *** 1+* . - *2]"
1 36 THR 6.157 0.197 13 0 "[ . 1 . 2]"
1 37 ALA 3.531 0.447 4 0 "[ . 1 . 2]"
1 38 GLU 3.181 0.587 3 1 "[ + . 1 . 2]"
1 39 CYS 2.160 0.270 10 0 "[ . 1 . 2]"
1 40 LYS 3.086 0.272 17 0 "[ . 1 . 2]"
1 41 PRO 2.275 0.272 17 0 "[ . 1 . 2]"
1 42 GLN 2.450 0.196 7 0 "[ . 1 . 2]"
1 43 VAL 1.549 0.186 14 0 "[ . 1 . 2]"
1 44 THR 0.699 0.141 1 0 "[ . 1 . 2]"
1 45 ARG 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 3 GLU H 1 3 GLU HB2 . . 4.150 2.873 2.096 3.780 . 0 0 "[ . 1 . 2]" 1
2 1 3 GLU H 1 3 GLU QB . . 3.480 2.644 2.070 3.217 . 0 0 "[ . 1 . 2]" 1
3 1 3 GLU H 1 3 GLU HB3 . . 4.150 3.445 2.182 4.132 . 0 0 "[ . 1 . 2]" 1
4 1 3 GLU H 1 3 GLU QG . . 3.550 2.814 1.738 3.806 0.256 18 0 "[ . 1 . 2]" 1
5 1 3 GLU H 1 4 SER H . . 4.310 3.330 2.004 4.458 0.148 8 0 "[ . 1 . 2]" 1
6 1 3 GLU HA 1 3 GLU QG . . 3.620 2.716 2.019 3.421 . 0 0 "[ . 1 . 2]" 1
7 1 3 GLU HA 1 4 SER H . . 3.500 2.732 2.098 3.380 . 0 0 "[ . 1 . 2]" 1
8 1 3 GLU QB 1 3 GLU QG . . 2.410 2.020 1.963 2.086 . 0 0 "[ . 1 . 2]" 1
9 1 3 GLU QB 1 4 SER H . . 4.050 3.359 1.737 4.002 . 0 0 "[ . 1 . 2]" 1
10 1 3 GLU QG 1 4 SER H . . 4.580 4.096 2.695 4.759 0.179 19 0 "[ . 1 . 2]" 1
11 1 4 SER H 1 4 SER QB . . 3.220 2.865 2.375 3.272 0.052 14 0 "[ . 1 . 2]" 1
12 1 4 SER H 1 5 CYS H . . 4.470 4.424 3.638 4.607 0.137 15 0 "[ . 1 . 2]" 1
13 1 4 SER HA 1 5 CYS H . . 3.230 2.257 2.131 2.518 . 0 0 "[ . 1 . 2]" 1
14 1 4 SER HA 1 5 CYS QB . . 5.190 4.193 3.965 4.831 . 0 0 "[ . 1 . 2]" 1
15 1 4 SER HA 1 6 LYS H . . 6.360 6.073 5.742 6.448 0.088 20 0 "[ . 1 . 2]" 1
16 1 4 SER HA 1 32 CYS QB . . 3.940 3.390 2.631 4.068 0.128 18 0 "[ . 1 . 2]" 1
17 1 4 SER QB 1 5 CYS H . . 3.830 2.930 2.397 3.712 . 0 0 "[ . 1 . 2]" 1
18 1 4 SER QB 1 6 LYS H . . 5.610 5.212 4.719 5.639 0.029 3 0 "[ . 1 . 2]" 1
19 1 4 SER HB2 1 5 CYS H . . 4.550 3.496 2.640 4.623 0.073 18 0 "[ . 1 . 2]" 1
20 1 4 SER HB3 1 5 CYS H . . 4.550 3.228 2.504 3.911 . 0 0 "[ . 1 . 2]" 1
21 1 5 CYS H 1 5 CYS HB2 . . 3.900 2.457 2.081 3.129 . 0 0 "[ . 1 . 2]" 1
22 1 5 CYS H 1 5 CYS QB . . 3.310 2.335 2.058 2.890 . 0 0 "[ . 1 . 2]" 1
23 1 5 CYS H 1 5 CYS HB3 . . 3.900 3.104 2.510 3.696 . 0 0 "[ . 1 . 2]" 1
24 1 5 CYS H 1 6 LYS H . . 4.610 4.502 4.331 4.614 0.004 10 0 "[ . 1 . 2]" 1
25 1 5 CYS H 1 32 CYS HB2 . . 4.750 3.356 2.595 4.384 . 0 0 "[ . 1 . 2]" 1
26 1 5 CYS H 1 32 CYS QB . . 3.980 3.062 2.444 3.975 . 0 0 "[ . 1 . 2]" 1
27 1 5 CYS H 1 32 CYS HB3 . . 4.750 3.669 2.984 5.214 0.464 4 0 "[ . 1 . 2]" 1
28 1 5 CYS H 1 34 ASP H . . 4.780 4.085 2.575 4.840 0.060 18 0 "[ . 1 . 2]" 1
29 1 5 CYS H 1 35 TYR H . . 6.240 5.449 4.523 6.322 0.082 3 0 "[ . 1 . 2]" 1
30 1 5 CYS H 1 38 GLU QB . . 5.270 4.756 3.290 5.351 0.081 13 0 "[ . 1 . 2]" 1
31 1 5 CYS H 1 38 GLU QG . . 5.100 4.389 2.852 5.109 0.009 19 0 "[ . 1 . 2]" 1
32 1 5 CYS HA 1 8 ARG H . . 4.920 4.384 3.437 4.967 0.047 20 0 "[ . 1 . 2]" 1
33 1 5 CYS HA 1 8 ARG QD . . 4.100 3.442 1.824 4.156 0.056 6 0 "[ . 1 . 2]" 1
34 1 5 CYS HA 1 8 ARG QG . . 3.900 2.715 1.823 3.888 . 0 0 "[ . 1 . 2]" 1
35 1 5 CYS QB 1 6 LYS H . . 4.360 3.347 2.468 3.810 . 0 0 "[ . 1 . 2]" 1
36 1 5 CYS QB 1 8 ARG H . . 5.030 4.497 3.289 5.122 0.092 13 0 "[ . 1 . 2]" 1
37 1 5 CYS QB 1 8 ARG QG . . 4.720 3.361 1.838 4.128 . 0 0 "[ . 1 . 2]" 1
38 1 5 CYS QB 1 21 CYS HA . . 6.270 5.230 4.355 5.769 . 0 0 "[ . 1 . 2]" 1
39 1 5 CYS QB 1 21 CYS QB . . 4.760 3.424 1.741 4.013 . 0 0 "[ . 1 . 2]" 1
40 1 5 CYS QB 1 32 CYS QB . . 4.510 2.650 1.746 4.522 0.012 12 0 "[ . 1 . 2]" 1
41 1 5 CYS QB 1 34 ASP QB . . 5.450 3.283 2.070 4.713 . 0 0 "[ . 1 . 2]" 1
42 1 5 CYS QB 1 35 TYR H . . 5.500 4.186 3.168 5.521 0.021 12 0 "[ . 1 . 2]" 1
43 1 5 CYS QB 1 35 TYR HA . . 3.550 2.914 2.488 3.416 . 0 0 "[ . 1 . 2]" 1
44 1 5 CYS QB 1 35 TYR QD . . 4.470 4.053 3.483 4.439 . 0 0 "[ . 1 . 2]" 1
45 1 5 CYS QB 1 38 GLU H . . 6.270 4.369 3.528 5.386 . 0 0 "[ . 1 . 2]" 1
46 1 5 CYS QB 1 38 GLU QB . . 3.720 2.943 1.764 3.740 0.020 13 0 "[ . 1 . 2]" 1
47 1 5 CYS QB 1 38 GLU QG . . 5.090 3.497 1.822 4.712 . 0 0 "[ . 1 . 2]" 1
48 1 5 CYS HB2 1 6 LYS H . . 5.100 4.197 3.724 4.502 . 0 0 "[ . 1 . 2]" 1
49 1 5 CYS HB3 1 6 LYS H . . 5.100 3.542 2.505 4.209 . 0 0 "[ . 1 . 2]" 1
50 1 6 LYS H 1 6 LYS HB2 . . 4.040 3.114 2.219 4.142 0.102 20 0 "[ . 1 . 2]" 1
51 1 6 LYS H 1 6 LYS QB . . 3.340 2.811 2.194 3.381 0.041 13 0 "[ . 1 . 2]" 1
52 1 6 LYS H 1 6 LYS HB3 . . 4.040 3.594 2.620 3.909 . 0 0 "[ . 1 . 2]" 1
53 1 6 LYS H 1 6 LYS QE . . 4.910 4.547 3.980 4.972 0.062 3 0 "[ . 1 . 2]" 1
54 1 6 LYS H 1 6 LYS HG2 . . 4.520 3.564 2.422 4.833 0.313 1 0 "[ . 1 . 2]" 1
55 1 6 LYS H 1 6 LYS QG . . 3.790 3.004 2.120 3.839 0.049 1 0 "[ . 1 . 2]" 1
56 1 6 LYS H 1 6 LYS HG3 . . 4.520 3.425 2.200 4.509 . 0 0 "[ . 1 . 2]" 1
57 1 6 LYS H 1 7 GLY H . . 5.050 2.543 1.783 3.279 . 0 0 "[ . 1 . 2]" 1
58 1 6 LYS H 1 8 ARG H . . 4.210 3.018 2.430 3.759 . 0 0 "[ . 1 . 2]" 1
59 1 6 LYS H 1 8 ARG QB . . 5.620 4.257 3.786 4.863 . 0 0 "[ . 1 . 2]" 1
60 1 6 LYS H 1 8 ARG QD . . 5.260 4.069 2.523 5.075 . 0 0 "[ . 1 . 2]" 1
61 1 6 LYS H 1 8 ARG QG . . 3.460 2.541 1.870 3.488 0.028 16 0 "[ . 1 . 2]" 1
62 1 6 LYS H 1 38 GLU QB . . 5.880 4.357 3.603 4.964 . 0 0 "[ . 1 . 2]" 1
63 1 6 LYS H 1 38 GLU QG . . 5.480 4.563 3.853 5.300 . 0 0 "[ . 1 . 2]" 1
64 1 6 LYS HA 1 6 LYS QD . . 4.420 3.644 2.073 4.494 0.074 14 0 "[ . 1 . 2]" 1
65 1 6 LYS HA 1 6 LYS HG2 . . 3.860 3.182 2.139 4.206 0.346 11 0 "[ . 1 . 2]" 1
66 1 6 LYS HA 1 6 LYS HG3 . . 3.860 3.390 2.084 3.962 0.102 4 0 "[ . 1 . 2]" 1
67 1 6 LYS HA 1 8 ARG H . . 5.370 4.649 3.977 5.407 0.037 17 0 "[ . 1 . 2]" 1
68 1 6 LYS HA 1 38 GLU HB2 . . 4.840 3.766 2.783 4.567 . 0 0 "[ . 1 . 2]" 1
69 1 6 LYS HA 1 38 GLU QB . . 3.990 2.792 2.112 3.653 . 0 0 "[ . 1 . 2]" 1
70 1 6 LYS HA 1 38 GLU HB3 . . 4.840 2.892 2.174 3.843 . 0 0 "[ . 1 . 2]" 1
71 1 6 LYS HA 1 38 GLU QG . . 3.510 2.747 1.871 3.521 0.011 14 0 "[ . 1 . 2]" 1
72 1 6 LYS QB 1 7 GLY QA . . 5.590 3.640 3.275 4.548 . 0 0 "[ . 1 . 2]" 1
73 1 6 LYS HB2 1 6 LYS QE . . 4.560 3.268 1.819 4.238 . 0 0 "[ . 1 . 2]" 1
74 1 6 LYS HB2 1 7 GLY H . . 4.390 2.705 1.795 4.502 0.112 14 0 "[ . 1 . 2]" 1
75 1 6 LYS HB3 1 6 LYS QE . . 4.560 3.549 2.012 4.383 . 0 0 "[ . 1 . 2]" 1
76 1 6 LYS HB3 1 7 GLY H . . 4.390 3.141 1.833 4.571 0.181 10 0 "[ . 1 . 2]" 1
77 1 6 LYS QE 1 6 LYS QG . . 3.340 2.149 1.905 2.637 . 0 0 "[ . 1 . 2]" 1
78 1 6 LYS QE 1 7 GLY H . . 5.470 4.570 3.137 5.526 0.056 1 0 "[ . 1 . 2]" 1
79 1 6 LYS QG 1 7 GLY H . . 3.940 3.344 1.901 3.983 0.043 5 0 "[ . 1 . 2]" 1
80 1 6 LYS HG2 1 7 GLY H . . 4.770 4.143 2.891 4.929 0.159 5 0 "[ . 1 . 2]" 1
81 1 6 LYS HG3 1 7 GLY H . . 4.770 3.626 1.928 4.389 . 0 0 "[ . 1 . 2]" 1
82 1 7 GLY H 1 8 ARG H . . 3.860 2.687 1.764 3.151 . 0 0 "[ . 1 . 2]" 1
83 1 7 GLY H 1 8 ARG QG . . 4.070 3.303 2.520 4.103 0.033 16 0 "[ . 1 . 2]" 1
84 1 7 GLY H 1 9 CYS H . . 5.060 4.729 3.589 5.185 0.125 4 0 "[ . 1 . 2]" 1
85 1 7 GLY H 1 38 GLU QB . . 6.270 4.983 2.647 6.233 . 0 0 "[ . 1 . 2]" 1
86 1 7 GLY H 1 38 GLU QG . . 6.270 5.535 3.352 6.307 0.037 4 0 "[ . 1 . 2]" 1
87 1 7 GLY QA 1 8 ARG QG . . 4.920 4.050 3.583 4.535 . 0 0 "[ . 1 . 2]" 1
88 1 7 GLY QA 1 9 CYS H . . 4.150 3.255 2.821 3.858 . 0 0 "[ . 1 . 2]" 1
89 1 8 ARG H 1 8 ARG QB . . 3.680 2.843 2.531 3.158 . 0 0 "[ . 1 . 2]" 1
90 1 8 ARG H 1 8 ARG QD . . 4.760 4.024 3.428 4.492 . 0 0 "[ . 1 . 2]" 1
91 1 8 ARG H 1 8 ARG QG . . 3.160 2.115 1.791 2.566 . 0 0 "[ . 1 . 2]" 1
92 1 8 ARG H 1 9 CYS H . . 3.130 2.498 1.805 3.448 0.318 18 0 "[ . 1 . 2]" 1
93 1 8 ARG H 1 9 CYS QB . . 4.650 4.238 3.620 4.715 0.065 5 0 "[ . 1 . 2]" 1
94 1 8 ARG H 1 21 CYS QB . . 4.390 4.015 3.413 4.576 0.186 12 0 "[ . 1 . 2]" 1
95 1 8 ARG H 1 38 GLU QB . . 6.270 5.149 3.778 6.361 0.091 12 0 "[ . 1 . 2]" 1
96 1 8 ARG HA 1 8 ARG QD . . 4.800 3.878 2.765 4.687 . 0 0 "[ . 1 . 2]" 1
97 1 8 ARG HA 1 8 ARG QG . . 3.970 3.067 2.618 3.407 . 0 0 "[ . 1 . 2]" 1
98 1 8 ARG HA 1 11 GLU H . . 3.980 3.475 3.040 3.853 . 0 0 "[ . 1 . 2]" 1
99 1 8 ARG HA 1 11 GLU QB . . 4.160 3.796 2.831 4.432 0.272 1 0 "[ . 1 . 2]" 1
100 1 8 ARG HA 1 11 GLU QG . . 3.910 2.573 1.804 3.946 0.036 4 0 "[ . 1 . 2]" 1
101 1 8 ARG QB 1 8 ARG HE . . 4.380 3.392 2.039 4.266 . 0 0 "[ . 1 . 2]" 1
102 1 8 ARG QB 1 17 LYS QB . . 5.180 5.109 3.933 5.367 0.187 8 0 "[ . 1 . 2]" 1
103 1 8 ARG QB 1 21 CYS HA . . 6.500 5.221 4.046 6.600 0.100 6 0 "[ . 1 . 2]" 1
104 1 8 ARG QB 1 21 CYS QB . . 5.280 3.118 1.778 4.660 . 0 0 "[ . 1 . 2]" 1
105 1 8 ARG QD 1 21 CYS H . . 4.580 3.179 2.044 4.621 0.041 17 0 "[ . 1 . 2]" 1
106 1 8 ARG QG 1 9 CYS H . . 4.500 3.739 3.222 4.396 . 0 0 "[ . 1 . 2]" 1
107 1 8 ARG QG 1 17 LYS QB . . 6.140 5.648 4.782 5.994 . 0 0 "[ . 1 . 2]" 1
108 1 8 ARG QG 1 17 LYS QG . . 5.680 5.577 4.649 5.802 0.122 16 0 "[ . 1 . 2]" 1
109 1 8 ARG QG 1 21 CYS QB . . 5.050 2.950 2.116 3.759 . 0 0 "[ . 1 . 2]" 1
110 1 8 ARG QG 1 35 TYR QE . . 6.500 6.432 5.748 6.615 0.115 3 0 "[ . 1 . 2]" 1
111 1 9 CYS H 1 9 CYS QB . . 3.230 2.575 2.068 3.070 . 0 0 "[ . 1 . 2]" 1
112 1 9 CYS H 1 10 THR H . . 3.890 2.295 1.761 2.704 . 0 0 "[ . 1 . 2]" 1
113 1 9 CYS H 1 10 THR MG . . 4.430 4.440 4.226 4.546 0.116 14 0 "[ . 1 . 2]" 1
114 1 9 CYS H 1 21 CYS QB . . 5.440 3.861 2.470 5.120 . 0 0 "[ . 1 . 2]" 1
115 1 9 CYS HA 1 10 THR HA . . 4.810 4.598 4.389 4.740 . 0 0 "[ . 1 . 2]" 1
116 1 9 CYS HA 1 11 GLU H . . 4.780 4.053 3.552 4.765 . 0 0 "[ . 1 . 2]" 1
117 1 9 CYS HA 1 12 GLY H . . 5.270 3.869 2.819 4.885 . 0 0 "[ . 1 . 2]" 1
118 1 9 CYS HA 1 21 CYS QB . . 4.550 3.566 2.736 4.580 0.030 4 0 "[ . 1 . 2]" 1
119 1 9 CYS HA 1 35 TYR QD . . 6.500 5.512 4.952 6.079 . 0 0 "[ . 1 . 2]" 1
120 1 9 CYS HA 1 35 TYR QE . . 4.930 4.488 3.424 4.922 . 0 0 "[ . 1 . 2]" 1
121 1 9 CYS QB 1 10 THR MG . . 4.640 3.754 3.068 4.245 . 0 0 "[ . 1 . 2]" 1
122 1 9 CYS QB 1 21 CYS QB . . 4.010 3.312 2.065 4.079 0.069 8 0 "[ . 1 . 2]" 1
123 1 9 CYS QB 1 35 TYR QD . . 4.930 4.344 3.017 5.040 0.110 20 0 "[ . 1 . 2]" 1
124 1 9 CYS QB 1 35 TYR QE . . 4.010 3.583 2.316 4.107 0.097 2 0 "[ . 1 . 2]" 1
125 1 9 CYS QB 1 39 CYS HA . . 4.290 3.668 2.731 4.317 0.027 17 0 "[ . 1 . 2]" 1
126 1 9 CYS QB 1 39 CYS QB . . 3.550 2.872 1.807 3.679 0.129 20 0 "[ . 1 . 2]" 1
127 1 10 THR H 1 10 THR MG . . 3.960 3.240 2.671 3.838 . 0 0 "[ . 1 . 2]" 1
128 1 10 THR H 1 11 GLU H . . 3.770 2.174 1.785 2.434 . 0 0 "[ . 1 . 2]" 1
129 1 10 THR HA 1 10 THR MG . . 2.810 2.119 1.933 2.250 . 0 0 "[ . 1 . 2]" 1
130 1 10 THR HA 1 12 GLY H . . 5.510 4.213 3.275 5.265 . 0 0 "[ . 1 . 2]" 1
131 1 10 THR MG 1 11 GLU H . . 4.410 4.288 4.076 4.446 0.036 18 0 "[ . 1 . 2]" 1
132 1 11 GLU H 1 11 GLU QB . . 3.080 2.727 2.421 3.151 0.071 20 0 "[ . 1 . 2]" 1
133 1 11 GLU H 1 11 GLU HG2 . . 3.750 2.354 1.777 3.580 . 0 0 "[ . 1 . 2]" 1
134 1 11 GLU H 1 11 GLU QG . . 3.270 2.176 1.771 2.993 . 0 0 "[ . 1 . 2]" 1
135 1 11 GLU H 1 11 GLU HG3 . . 3.750 3.132 2.030 3.664 . 0 0 "[ . 1 . 2]" 1
136 1 11 GLU H 1 12 GLY H . . 3.600 2.276 1.891 2.837 . 0 0 "[ . 1 . 2]" 1
137 1 11 GLU HA 1 11 GLU HG2 . . 3.980 3.406 2.588 4.097 0.117 14 0 "[ . 1 . 2]" 1
138 1 11 GLU HA 1 11 GLU HG3 . . 3.980 3.823 2.959 4.226 0.246 8 0 "[ . 1 . 2]" 1
139 1 11 GLU QB 1 12 GLY H . . 4.180 3.223 2.379 3.944 . 0 0 "[ . 1 . 2]" 1
140 1 11 GLU QG 1 12 GLY H . . 4.020 3.165 2.140 4.102 0.082 12 0 "[ . 1 . 2]" 1
141 1 11 GLU HG2 1 12 GLY H . . 4.610 3.603 2.162 5.000 0.390 3 0 "[ . 1 . 2]" 1
142 1 11 GLU HG3 1 12 GLY H . . 4.610 3.853 2.717 5.192 0.582 12 2 "[ . - 1 + . 2]" 1
143 1 12 GLY H 1 22 ASP HA . . 6.500 5.336 4.733 6.134 . 0 0 "[ . 1 . 2]" 1
144 1 12 GLY HA2 1 13 PHE H . . 3.510 2.511 2.218 2.855 . 0 0 "[ . 1 . 2]" 1
145 1 12 GLY HA2 1 22 ASP QB . . 4.860 3.860 3.163 5.025 0.165 9 0 "[ . 1 . 2]" 1
146 1 12 GLY HA3 1 13 PHE H . . 3.240 2.651 2.316 2.996 . 0 0 "[ . 1 . 2]" 1
147 1 12 GLY HA3 1 22 ASP QB . . 5.880 4.923 4.128 6.164 0.284 9 0 "[ . 1 . 2]" 1
148 1 13 PHE H 1 13 PHE HB2 . . 3.170 2.391 2.241 2.598 . 0 0 "[ . 1 . 2]" 1
149 1 13 PHE H 1 13 PHE HB3 . . 3.170 2.769 2.649 2.868 . 0 0 "[ . 1 . 2]" 1
150 1 13 PHE H 1 13 PHE QD . . 4.500 4.154 4.057 4.244 . 0 0 "[ . 1 . 2]" 1
151 1 13 PHE H 1 14 ASN H . . 4.640 4.324 4.219 4.429 . 0 0 "[ . 1 . 2]" 1
152 1 13 PHE H 1 22 ASP QB . . 4.520 3.205 2.718 4.034 . 0 0 "[ . 1 . 2]" 1
153 1 13 PHE H 1 24 LEU QD . . 6.500 3.784 3.015 5.047 . 0 0 "[ . 1 . 2]" 1
154 1 13 PHE HA 1 13 PHE QD . . 3.590 3.051 2.938 3.104 . 0 0 "[ . 1 . 2]" 1
155 1 13 PHE HA 1 13 PHE QE . . 4.880 4.566 4.480 4.619 . 0 0 "[ . 1 . 2]" 1
156 1 13 PHE HA 1 14 ASN H . . 3.050 2.142 2.091 2.188 . 0 0 "[ . 1 . 2]" 1
157 1 13 PHE HA 1 14 ASN QB . . 5.800 4.300 4.082 4.774 . 0 0 "[ . 1 . 2]" 1
158 1 13 PHE HA 1 22 ASP QB . . 4.370 2.493 1.877 3.148 . 0 0 "[ . 1 . 2]" 1
159 1 13 PHE QB 1 14 ASN H . . 4.320 3.889 3.786 3.925 . 0 0 "[ . 1 . 2]" 1
160 1 13 PHE QB 1 20 GLN QB . . 5.930 4.732 4.095 5.805 . 0 0 "[ . 1 . 2]" 1
161 1 13 PHE QB 1 24 LEU QD . . 4.210 2.665 2.206 3.421 . 0 0 "[ . 1 . 2]" 1
162 1 13 PHE HB2 1 24 LEU QD . . 4.960 2.932 2.362 3.746 . 0 0 "[ . 1 . 2]" 1
163 1 13 PHE HB3 1 24 LEU QD . . 4.960 3.114 2.398 3.953 . 0 0 "[ . 1 . 2]" 1
164 1 13 PHE QD 1 14 ASN H . . 4.250 3.619 3.096 3.908 . 0 0 "[ . 1 . 2]" 1
165 1 13 PHE QD 1 14 ASN HA . . 5.100 3.894 3.453 4.260 . 0 0 "[ . 1 . 2]" 1
166 1 13 PHE QD 1 14 ASN QB . . 5.310 4.749 4.353 5.200 . 0 0 "[ . 1 . 2]" 1
167 1 13 PHE QD 1 15 VAL H . . 4.610 3.002 2.701 3.602 . 0 0 "[ . 1 . 2]" 1
168 1 13 PHE QD 1 15 VAL HA . . 3.740 3.081 2.677 3.489 . 0 0 "[ . 1 . 2]" 1
169 1 13 PHE QD 1 15 VAL HB . . 4.800 4.443 4.165 4.762 . 0 0 "[ . 1 . 2]" 1
170 1 13 PHE QD 1 15 VAL QG . . 3.730 1.929 1.758 2.276 . 0 0 "[ . 1 . 2]" 1
171 1 13 PHE QD 1 20 GLN HA . . 5.590 5.475 5.127 5.681 0.091 9 0 "[ . 1 . 2]" 1
172 1 13 PHE QD 1 20 GLN QB . . 4.900 3.610 3.222 4.439 . 0 0 "[ . 1 . 2]" 1
173 1 13 PHE QD 1 20 GLN QG . . 5.040 3.704 2.831 4.940 . 0 0 "[ . 1 . 2]" 1
174 1 13 PHE QD 1 22 ASP QB . . 4.600 1.811 1.736 2.443 . 0 0 "[ . 1 . 2]" 1
175 1 13 PHE QD 1 24 LEU HA . . 5.820 4.624 4.309 5.128 . 0 0 "[ . 1 . 2]" 1
176 1 13 PHE QD 1 24 LEU QB . . 5.940 2.485 2.298 2.964 . 0 0 "[ . 1 . 2]" 1
177 1 13 PHE QD 1 24 LEU QD . . 4.530 3.655 3.421 3.972 . 0 0 "[ . 1 . 2]" 1
178 1 13 PHE QD 1 24 LEU HG . . 5.140 4.988 4.669 5.221 0.081 3 0 "[ . 1 . 2]" 1
179 1 13 PHE QD 1 25 CYS H . . 5.290 3.564 3.155 4.259 . 0 0 "[ . 1 . 2]" 1
180 1 13 PHE QE 1 15 VAL H . . 4.860 4.325 3.955 4.524 . 0 0 "[ . 1 . 2]" 1
181 1 13 PHE QE 1 15 VAL HA . . 3.590 2.381 1.910 2.709 . 0 0 "[ . 1 . 2]" 1
182 1 13 PHE QE 1 15 VAL HB . . 4.460 4.493 4.281 4.563 0.103 10 0 "[ . 1 . 2]" 1
183 1 13 PHE QE 1 15 VAL QG . . 3.790 2.186 1.878 2.468 . 0 0 "[ . 1 . 2]" 1
184 1 13 PHE QE 1 20 GLN QB . . 5.100 2.881 2.608 3.168 . 0 0 "[ . 1 . 2]" 1
185 1 13 PHE QE 1 22 ASP QB . . 4.800 3.710 3.108 4.217 . 0 0 "[ . 1 . 2]" 1
186 1 13 PHE QE 1 24 LEU QD . . 4.820 4.699 4.044 4.873 0.053 1 0 "[ . 1 . 2]" 1
187 1 13 PHE QE 1 24 LEU HG . . 6.410 6.386 5.458 6.531 0.121 20 0 "[ . 1 . 2]" 1
188 1 14 ASN H 1 14 ASN HB2 . . 3.830 2.682 2.114 3.577 . 0 0 "[ . 1 . 2]" 1
189 1 14 ASN H 1 14 ASN QB . . 3.350 2.423 2.091 2.962 . 0 0 "[ . 1 . 2]" 1
190 1 14 ASN H 1 14 ASN HB3 . . 3.830 3.066 2.686 3.464 . 0 0 "[ . 1 . 2]" 1
191 1 14 ASN H 1 14 ASN QD . . 4.450 4.024 2.711 4.732 0.282 11 0 "[ . 1 . 2]" 1
192 1 14 ASN H 1 15 VAL H . . 4.460 4.173 3.964 4.398 . 0 0 "[ . 1 . 2]" 1
193 1 14 ASN H 1 17 LYS QB . . 5.100 4.552 3.643 5.123 0.023 10 0 "[ . 1 . 2]" 1
194 1 14 ASN H 1 22 ASP QB . . 5.070 4.332 3.345 4.918 . 0 0 "[ . 1 . 2]" 1
195 1 14 ASN HA 1 15 VAL H . . 2.890 2.201 2.136 2.307 . 0 0 "[ . 1 . 2]" 1
196 1 14 ASN HA 1 15 VAL HB . . 5.480 5.209 4.820 5.376 . 0 0 "[ . 1 . 2]" 1
197 1 14 ASN HA 1 15 VAL QG . . 4.160 3.379 3.201 3.516 . 0 0 "[ . 1 . 2]" 1
198 1 14 ASN HA 1 16 ASP H . . 3.970 3.540 3.010 4.014 0.044 3 0 "[ . 1 . 2]" 1
199 1 14 ASN HA 1 16 ASP QB . . 5.190 4.457 3.853 5.152 . 0 0 "[ . 1 . 2]" 1
200 1 14 ASN QB 1 15 VAL H . . 3.750 3.761 3.389 3.879 0.129 9 0 "[ . 1 . 2]" 1
201 1 14 ASN QB 1 16 ASP HA . . 5.220 5.308 5.061 5.509 0.289 17 0 "[ . 1 . 2]" 1
202 1 14 ASN QB 1 17 LYS H . . 3.670 2.916 2.297 3.590 . 0 0 "[ . 1 . 2]" 1
203 1 14 ASN QB 1 17 LYS QB . . 4.000 2.505 1.772 3.441 . 0 0 "[ . 1 . 2]" 1
204 1 14 ASN QB 1 17 LYS QD . . 4.690 4.289 3.548 4.717 0.027 7 0 "[ . 1 . 2]" 1
205 1 14 ASN QB 1 17 LYS QG . . 3.760 2.480 1.788 3.020 . 0 0 "[ . 1 . 2]" 1
206 1 14 ASN QB 1 18 LYS H . . 5.970 5.694 4.781 6.027 0.057 11 0 "[ . 1 . 2]" 1
207 1 14 ASN HB2 1 17 LYS QB . . 4.630 3.377 2.116 4.636 0.006 11 0 "[ . 1 . 2]" 1
208 1 14 ASN HB2 1 17 LYS QG . . 4.430 3.120 1.826 3.902 . 0 0 "[ . 1 . 2]" 1
209 1 14 ASN HB3 1 17 LYS QB . . 4.630 2.958 1.778 4.513 . 0 0 "[ . 1 . 2]" 1
210 1 14 ASN HB3 1 17 LYS QG . . 4.430 2.827 1.823 3.671 . 0 0 "[ . 1 . 2]" 1
211 1 14 ASN QD 1 15 VAL H . . 5.320 4.034 2.730 4.585 . 0 0 "[ . 1 . 2]" 1
212 1 14 ASN QD 1 15 VAL HA . . 5.550 4.937 4.005 5.610 0.060 7 0 "[ . 1 . 2]" 1
213 1 14 ASN QD 1 15 VAL QG . . 5.040 4.667 3.892 5.134 0.094 2 0 "[ . 1 . 2]" 1
214 1 14 ASN QD 1 17 LYS H . . 4.110 3.511 2.741 4.162 0.052 18 0 "[ . 1 . 2]" 1
215 1 14 ASN QD 1 17 LYS QB . . 4.260 3.391 1.786 4.442 0.182 17 0 "[ . 1 . 2]" 1
216 1 15 VAL H 1 15 VAL HB . . 3.110 3.055 2.731 3.210 0.100 10 0 "[ . 1 . 2]" 1
217 1 15 VAL H 1 15 VAL QG . . 3.040 1.809 1.759 1.945 . 0 0 "[ . 1 . 2]" 1
218 1 15 VAL H 1 16 ASP H . . 3.670 2.892 2.080 3.500 . 0 0 "[ . 1 . 2]" 1
219 1 15 VAL H 1 17 LYS H . . 4.780 4.603 3.987 4.886 0.106 5 0 "[ . 1 . 2]" 1
220 1 15 VAL HA 1 15 VAL HB . . 3.010 2.940 2.872 3.016 0.006 8 0 "[ . 1 . 2]" 1
221 1 15 VAL HA 1 15 VAL QG . . 3.030 1.950 1.888 2.123 . 0 0 "[ . 1 . 2]" 1
222 1 15 VAL HA 1 17 LYS H . . 4.730 3.803 3.416 4.378 . 0 0 "[ . 1 . 2]" 1
223 1 15 VAL QG 1 16 ASP H . . 4.020 3.593 3.316 3.741 . 0 0 "[ . 1 . 2]" 1
224 1 15 VAL QG 1 16 ASP HA . . 4.750 4.415 3.989 4.572 . 0 0 "[ . 1 . 2]" 1
225 1 15 VAL QG 1 17 LYS H . . 5.510 4.621 4.148 4.992 . 0 0 "[ . 1 . 2]" 1
226 1 15 VAL QG 1 27 TYR QD . . 4.710 4.767 4.726 4.813 0.103 4 0 "[ . 1 . 2]" 1
227 1 15 VAL QG 1 27 TYR QE . . 4.480 4.524 4.445 4.549 0.069 16 0 "[ . 1 . 2]" 1
228 1 15 VAL QG 1 28 TYR HA . . 6.500 5.361 4.899 5.842 . 0 0 "[ . 1 . 2]" 1
229 1 16 ASP H 1 16 ASP QB . . 3.150 2.566 2.081 3.006 . 0 0 "[ . 1 . 2]" 1
230 1 16 ASP H 1 17 LYS H . . 3.290 2.116 1.705 3.011 . 0 0 "[ . 1 . 2]" 1
231 1 16 ASP H 1 17 LYS QG . . 4.790 4.147 3.214 4.784 . 0 0 "[ . 1 . 2]" 1
232 1 16 ASP QB 1 17 LYS H . . 3.930 3.480 2.670 3.969 0.039 16 0 "[ . 1 . 2]" 1
233 1 16 ASP QB 1 17 LYS QB . . 5.320 4.845 4.331 5.244 . 0 0 "[ . 1 . 2]" 1
234 1 16 ASP QB 1 17 LYS QG . . 4.610 4.214 3.205 4.628 0.018 7 0 "[ . 1 . 2]" 1
235 1 17 LYS H 1 17 LYS QB . . 3.280 2.297 2.099 2.643 . 0 0 "[ . 1 . 2]" 1
236 1 17 LYS H 1 17 LYS QD . . 4.590 4.306 3.763 4.637 0.047 2 0 "[ . 1 . 2]" 1
237 1 17 LYS H 1 17 LYS QG . . 3.800 3.107 2.222 3.862 0.062 1 0 "[ . 1 . 2]" 1
238 1 17 LYS H 1 18 LYS H . . 4.840 4.419 3.347 4.591 . 0 0 "[ . 1 . 2]" 1
239 1 17 LYS HA 1 17 LYS QD . . 3.700 2.273 1.719 3.583 . 0 0 "[ . 1 . 2]" 1
240 1 17 LYS HA 1 17 LYS QE . . 4.410 2.735 1.783 4.277 . 0 0 "[ . 1 . 2]" 1
241 1 17 LYS HA 1 18 LYS H . . 3.210 2.576 2.137 3.375 0.165 5 0 "[ . 1 . 2]" 1
242 1 17 LYS HA 1 18 LYS QD . . 4.590 3.620 2.914 4.627 0.037 8 0 "[ . 1 . 2]" 1
243 1 17 LYS HA 1 19 CYS H . . 5.340 4.744 4.070 5.392 0.052 5 0 "[ . 1 . 2]" 1
244 1 17 LYS QB 1 18 LYS H . . 3.740 2.198 1.752 3.307 . 0 0 "[ . 1 . 2]" 1
245 1 17 LYS QB 1 19 CYS H . . 3.670 2.932 2.099 3.673 0.003 2 0 "[ . 1 . 2]" 1
246 1 17 LYS QD 1 18 LYS H . . 4.240 2.720 1.773 4.102 . 0 0 "[ . 1 . 2]" 1
247 1 17 LYS QE 1 18 LYS QD . . 3.990 3.823 3.053 4.102 0.112 4 0 "[ . 1 . 2]" 1
248 1 17 LYS QE 1 18 LYS QE . . 3.560 3.481 2.194 3.667 0.107 12 0 "[ . 1 . 2]" 1
249 1 17 LYS QG 1 18 LYS H . . 4.870 3.834 3.487 4.383 . 0 0 "[ . 1 . 2]" 1
250 1 17 LYS QG 1 18 LYS QE . . 6.430 5.173 4.251 6.337 . 0 0 "[ . 1 . 2]" 1
251 1 18 LYS H 1 18 LYS HB2 . . 3.770 2.712 2.144 3.502 . 0 0 "[ . 1 . 2]" 1
252 1 18 LYS H 1 18 LYS QB . . 3.140 2.588 2.123 3.233 0.093 5 0 "[ . 1 . 2]" 1
253 1 18 LYS H 1 18 LYS HB3 . . 3.770 3.548 3.080 3.917 0.147 5 0 "[ . 1 . 2]" 1
254 1 18 LYS H 1 18 LYS HG2 . . 4.220 3.336 1.796 4.400 0.180 11 0 "[ . 1 . 2]" 1
255 1 18 LYS H 1 18 LYS QG . . 3.610 2.651 1.767 3.681 0.071 17 0 "[ . 1 . 2]" 1
256 1 18 LYS H 1 18 LYS HG3 . . 4.220 3.176 1.867 4.459 0.239 18 0 "[ . 1 . 2]" 1
257 1 18 LYS H 1 19 CYS H . . 3.350 2.504 2.178 3.224 . 0 0 "[ . 1 . 2]" 1
258 1 18 LYS HA 1 18 LYS QD . . 4.040 3.350 1.835 4.055 0.015 5 0 "[ . 1 . 2]" 1
259 1 18 LYS HA 1 18 LYS HG2 . . 3.840 3.480 3.005 3.835 . 0 0 "[ . 1 . 2]" 1
260 1 18 LYS HA 1 18 LYS HG3 . . 3.840 2.997 2.187 4.232 0.392 13 0 "[ . 1 . 2]" 1
261 1 18 LYS QB 1 19 CYS H . . 3.360 2.519 1.836 3.162 . 0 0 "[ . 1 . 2]" 1
262 1 18 LYS HB2 1 19 CYS H . . 3.940 2.591 1.844 3.292 . 0 0 "[ . 1 . 2]" 1
263 1 18 LYS HB3 1 19 CYS H . . 3.940 3.611 2.627 4.317 0.377 8 0 "[ . 1 . 2]" 1
264 1 18 LYS QD 1 18 LYS HG2 . . 2.740 2.340 2.142 2.529 . 0 0 "[ . 1 . 2]" 1
265 1 18 LYS QD 1 18 LYS HG3 . . 2.740 2.338 2.143 2.532 . 0 0 "[ . 1 . 2]" 1
266 1 18 LYS QE 1 18 LYS QG . . 3.490 2.228 1.934 2.782 . 0 0 "[ . 1 . 2]" 1
267 1 19 CYS HA 1 20 GLN H . . 3.240 2.261 2.170 2.392 . 0 0 "[ . 1 . 2]" 1
268 1 19 CYS HA 1 20 GLN QB . . 4.880 4.274 3.662 4.687 . 0 0 "[ . 1 . 2]" 1
269 1 19 CYS HA 1 20 GLN QG . . 5.540 4.063 2.872 5.593 0.053 2 0 "[ . 1 . 2]" 1
270 1 19 CYS QB 1 20 GLN H . . 3.600 3.344 2.895 3.595 . 0 0 "[ . 1 . 2]" 1
271 1 19 CYS QB 1 32 CYS H . . 5.620 4.594 3.318 5.284 . 0 0 "[ . 1 . 2]" 1
272 1 19 CYS QB 1 32 CYS HA . . 4.960 4.528 2.510 5.091 0.131 2 0 "[ . 1 . 2]" 1
273 1 19 CYS HB2 1 20 GLN H . . 4.100 4.021 2.953 4.336 0.236 14 0 "[ . 1 . 2]" 1
274 1 19 CYS HB3 1 20 GLN H . . 4.100 3.744 3.274 4.346 0.246 6 0 "[ . 1 . 2]" 1
275 1 20 GLN H 1 20 GLN QB . . 3.820 2.746 2.306 3.152 . 0 0 "[ . 1 . 2]" 1
276 1 20 GLN H 1 20 GLN QG . . 4.220 3.101 1.932 4.280 0.060 3 0 "[ . 1 . 2]" 1
277 1 20 GLN H 1 30 SER HA . . 6.500 5.511 4.577 6.428 . 0 0 "[ . 1 . 2]" 1
278 1 20 GLN H 1 30 SER QB . . 5.440 4.162 3.387 5.003 . 0 0 "[ . 1 . 2]" 1
279 1 20 GLN H 1 32 CYS H . . 3.880 3.520 3.217 3.900 0.020 18 0 "[ . 1 . 2]" 1
280 1 20 GLN HA 1 20 GLN QG . . 3.540 2.774 2.221 3.413 . 0 0 "[ . 1 . 2]" 1
281 1 20 GLN HA 1 31 CYS HA . . 4.840 4.875 4.654 4.924 0.084 7 0 "[ . 1 . 2]" 1
282 1 20 GLN HA 1 32 CYS H . . 5.980 5.180 4.747 5.543 . 0 0 "[ . 1 . 2]" 1
283 1 20 GLN QB 1 21 CYS H . . 4.200 3.054 2.817 3.402 . 0 0 "[ . 1 . 2]" 1
284 1 20 GLN QB 1 22 ASP H . . 5.070 4.387 4.081 4.673 . 0 0 "[ . 1 . 2]" 1
285 1 20 GLN QB 1 22 ASP QB . . 5.770 4.285 3.371 5.370 . 0 0 "[ . 1 . 2]" 1
286 1 20 GLN QB 1 25 CYS H . . 6.150 5.938 5.470 6.313 0.163 18 0 "[ . 1 . 2]" 1
287 1 20 GLN QB 1 25 CYS QB . . 4.890 4.094 3.486 4.599 . 0 0 "[ . 1 . 2]" 1
288 1 20 GLN QB 1 28 TYR QB . . 5.300 4.442 3.872 4.863 . 0 0 "[ . 1 . 2]" 1
289 1 20 GLN QB 1 31 CYS H . . 5.570 5.207 4.720 5.677 0.107 16 0 "[ . 1 . 2]" 1
290 1 20 GLN QB 1 31 CYS HA . . 4.790 3.458 2.803 3.775 . 0 0 "[ . 1 . 2]" 1
291 1 20 GLN QB 1 32 CYS H . . 4.970 4.793 3.983 5.029 0.059 1 0 "[ . 1 . 2]" 1
292 1 20 GLN QG 1 21 CYS H . . 4.940 4.064 2.358 4.770 . 0 0 "[ . 1 . 2]" 1
293 1 20 GLN QG 1 28 TYR QB . . 4.620 4.330 3.564 4.734 0.114 11 0 "[ . 1 . 2]" 1
294 1 20 GLN QG 1 28 TYR QD . . 4.900 4.965 4.840 5.045 0.145 15 0 "[ . 1 . 2]" 1
295 1 21 CYS H 1 22 ASP H . . 4.060 4.037 3.905 4.109 0.049 11 0 "[ . 1 . 2]" 1
296 1 21 CYS H 1 22 ASP QB . . 4.310 4.128 3.940 4.282 . 0 0 "[ . 1 . 2]" 1
297 1 21 CYS HA 1 25 CYS QB . . 4.790 2.865 2.443 3.193 . 0 0 "[ . 1 . 2]" 1
298 1 21 CYS HA 1 35 TYR HB3 . . 6.350 5.514 4.985 6.441 0.091 18 0 "[ . 1 . 2]" 1
299 1 21 CYS HA 1 35 TYR QD . . 4.030 3.353 2.385 3.804 . 0 0 "[ . 1 . 2]" 1
300 1 21 CYS HA 1 35 TYR QE . . 4.100 3.881 3.143 4.208 0.108 10 0 "[ . 1 . 2]" 1
301 1 21 CYS QB 1 35 TYR QD . . 3.250 1.956 1.741 3.262 0.012 18 0 "[ . 1 . 2]" 1
302 1 21 CYS QB 1 35 TYR QE . . 3.960 2.805 2.151 3.792 . 0 0 "[ . 1 . 2]" 1
303 1 22 ASP H 1 22 ASP QB . . 3.900 2.803 2.770 2.871 . 0 0 "[ . 1 . 2]" 1
304 1 22 ASP H 1 23 GLU HB2 . . 6.500 6.675 6.368 6.953 0.453 1 0 "[ . 1 . 2]" 1
305 1 22 ASP H 1 23 GLU HB3 . . 6.500 6.360 6.209 6.548 0.048 8 0 "[ . 1 . 2]" 1
306 1 22 ASP H 1 25 CYS HA . . 4.400 3.726 3.387 3.987 . 0 0 "[ . 1 . 2]" 1
307 1 22 ASP H 1 25 CYS QB . . 3.830 2.237 1.776 2.539 . 0 0 "[ . 1 . 2]" 1
308 1 22 ASP HA 1 23 GLU H . . 3.210 2.615 2.537 2.745 . 0 0 "[ . 1 . 2]" 1
309 1 22 ASP HA 1 24 LEU H . . 4.330 4.061 3.821 4.199 . 0 0 "[ . 1 . 2]" 1
310 1 22 ASP HA 1 35 TYR QE . . 4.760 3.565 3.090 4.225 . 0 0 "[ . 1 . 2]" 1
311 1 22 ASP QB 1 23 GLU H . . 3.340 2.963 2.591 3.153 . 0 0 "[ . 1 . 2]" 1
312 1 22 ASP QB 1 24 LEU H . . 3.930 2.236 1.852 2.609 . 0 0 "[ . 1 . 2]" 1
313 1 22 ASP QB 1 24 LEU QD . . 6.160 3.603 2.991 4.083 . 0 0 "[ . 1 . 2]" 1
314 1 23 GLU H 1 23 GLU HB2 . . 3.600 3.125 2.552 3.619 0.019 3 0 "[ . 1 . 2]" 1
315 1 23 GLU H 1 23 GLU QB . . 3.080 2.334 2.057 2.812 . 0 0 "[ . 1 . 2]" 1
316 1 23 GLU H 1 23 GLU HB3 . . 3.600 2.436 2.084 2.951 . 0 0 "[ . 1 . 2]" 1
317 1 23 GLU H 1 23 GLU QG . . 4.080 3.195 1.792 4.029 . 0 0 "[ . 1 . 2]" 1
318 1 23 GLU H 1 24 LEU H . . 3.760 2.457 2.345 2.570 . 0 0 "[ . 1 . 2]" 1
319 1 23 GLU H 1 24 LEU HA . . 5.560 5.126 5.046 5.224 . 0 0 "[ . 1 . 2]" 1
320 1 23 GLU H 1 24 LEU QB . . 4.640 4.341 4.089 4.552 . 0 0 "[ . 1 . 2]" 1
321 1 23 GLU H 1 25 CYS H . . 4.490 4.094 3.825 4.243 . 0 0 "[ . 1 . 2]" 1
322 1 23 GLU HA 1 23 GLU QG . . 3.610 3.069 2.423 3.358 . 0 0 "[ . 1 . 2]" 1
323 1 23 GLU HA 1 25 CYS H . . 4.270 3.415 3.317 3.603 . 0 0 "[ . 1 . 2]" 1
324 1 23 GLU QB 1 24 LEU H . . 3.920 3.159 2.699 3.731 . 0 0 "[ . 1 . 2]" 1
325 1 23 GLU QB 1 24 LEU HA . . 5.160 4.467 4.194 4.788 . 0 0 "[ . 1 . 2]" 1
326 1 23 GLU QB 1 24 LEU QD . . 5.530 4.027 2.988 4.775 . 0 0 "[ . 1 . 2]" 1
327 1 23 GLU QB 1 24 LEU HG . . 5.180 4.258 2.955 5.236 0.056 9 0 "[ . 1 . 2]" 1
328 1 23 GLU QB 1 25 CYS H . . 5.410 4.557 4.448 4.767 . 0 0 "[ . 1 . 2]" 1
329 1 23 GLU HB2 1 24 LEU H . . 4.470 4.065 3.865 4.247 . 0 0 "[ . 1 . 2]" 1
330 1 23 GLU HB3 1 24 LEU H . . 4.470 3.391 2.745 4.344 . 0 0 "[ . 1 . 2]" 1
331 1 23 GLU QG 1 24 LEU H . . 4.200 3.059 2.114 4.083 . 0 0 "[ . 1 . 2]" 1
332 1 23 GLU QG 1 24 LEU QD . . 4.740 3.327 2.254 4.403 . 0 0 "[ . 1 . 2]" 1
333 1 23 GLU QG 1 24 LEU HG . . 4.120 3.421 2.280 4.270 0.150 5 0 "[ . 1 . 2]" 1
334 1 24 LEU H 1 24 LEU QB . . 3.440 2.253 2.068 2.428 . 0 0 "[ . 1 . 2]" 1
335 1 24 LEU H 1 24 LEU QD . . 4.010 3.065 2.300 3.589 . 0 0 "[ . 1 . 2]" 1
336 1 24 LEU H 1 24 LEU HG . . 3.900 3.017 2.407 3.915 0.015 4 0 "[ . 1 . 2]" 1
337 1 24 LEU HA 1 24 LEU QD . . 3.250 2.429 1.841 2.938 . 0 0 "[ . 1 . 2]" 1
338 1 24 LEU HA 1 26 SER H . . 4.120 3.734 3.621 4.045 . 0 0 "[ . 1 . 2]" 1
339 1 24 LEU HA 1 27 TYR H . . 4.190 3.037 2.769 3.285 . 0 0 "[ . 1 . 2]" 1
340 1 24 LEU HA 1 27 TYR HB2 . . 4.410 3.226 2.643 3.852 . 0 0 "[ . 1 . 2]" 1
341 1 24 LEU HA 1 27 TYR QB . . 3.760 2.678 2.353 2.944 . 0 0 "[ . 1 . 2]" 1
342 1 24 LEU HA 1 27 TYR HB3 . . 4.410 2.880 2.449 3.097 . 0 0 "[ . 1 . 2]" 1
343 1 24 LEU HA 1 27 TYR QD . . 4.730 4.448 4.124 4.631 . 0 0 "[ . 1 . 2]" 1
344 1 24 LEU HA 1 27 TYR QE . . 6.500 6.395 6.121 6.563 0.063 11 0 "[ . 1 . 2]" 1
345 1 24 LEU HA 1 28 TYR QE . . 6.110 5.785 4.981 6.201 0.091 9 0 "[ . 1 . 2]" 1
346 1 24 LEU QB 1 25 CYS H . . 4.200 3.546 3.393 3.614 . 0 0 "[ . 1 . 2]" 1
347 1 24 LEU QB 1 27 TYR H . . 5.010 3.967 3.752 4.414 . 0 0 "[ . 1 . 2]" 1
348 1 24 LEU QB 1 27 TYR QD . . 4.670 2.948 2.350 3.514 . 0 0 "[ . 1 . 2]" 1
349 1 24 LEU QB 1 28 TYR QD . . 3.960 2.831 2.455 3.174 . 0 0 "[ . 1 . 2]" 1
350 1 24 LEU QB 1 28 TYR QE . . 3.800 3.220 2.441 3.796 . 0 0 "[ . 1 . 2]" 1
351 1 24 LEU QD 1 25 CYS H . . 5.130 4.480 4.304 4.584 . 0 0 "[ . 1 . 2]" 1
352 1 24 LEU QD 1 27 TYR H . . 4.740 4.042 3.428 4.516 . 0 0 "[ . 1 . 2]" 1
353 1 24 LEU QD 1 27 TYR QB . . 4.070 2.327 1.970 2.635 . 0 0 "[ . 1 . 2]" 1
354 1 24 LEU QD 1 27 TYR QD . . 3.790 2.636 1.965 3.000 . 0 0 "[ . 1 . 2]" 1
355 1 24 LEU QD 1 27 TYR QE . . 4.130 3.599 3.201 3.848 . 0 0 "[ . 1 . 2]" 1
356 1 24 LEU QD 1 28 TYR QD . . 4.620 3.594 3.112 3.955 . 0 0 "[ . 1 . 2]" 1
357 1 24 LEU QD 1 28 TYR QE . . 3.580 2.844 2.460 3.126 . 0 0 "[ . 1 . 2]" 1
358 1 24 LEU QD 1 29 GLN H . . 6.310 6.151 5.754 6.340 0.030 4 0 "[ . 1 . 2]" 1
359 1 24 LEU HG 1 25 CYS H . . 5.150 4.947 4.671 5.179 0.029 16 0 "[ . 1 . 2]" 1
360 1 24 LEU HG 1 27 TYR QB . . 4.330 3.993 2.626 4.380 0.050 6 0 "[ . 1 . 2]" 1
361 1 24 LEU HG 1 27 TYR QD . . 5.620 4.955 3.886 5.320 . 0 0 "[ . 1 . 2]" 1
362 1 24 LEU HG 1 28 TYR QD . . 5.830 5.620 5.252 5.852 0.022 16 0 "[ . 1 . 2]" 1
363 1 24 LEU HG 1 28 TYR QE . . 5.510 5.445 4.976 5.571 0.061 6 0 "[ . 1 . 2]" 1
364 1 25 CYS H 1 25 CYS QB . . 3.410 2.066 2.024 2.125 . 0 0 "[ . 1 . 2]" 1
365 1 25 CYS H 1 26 SER H . . 3.590 2.665 2.556 2.815 . 0 0 "[ . 1 . 2]" 1
366 1 25 CYS HA 1 28 TYR H . . 4.280 3.685 3.462 3.939 . 0 0 "[ . 1 . 2]" 1
367 1 25 CYS HA 1 28 TYR QB . . 4.020 3.572 3.051 3.861 . 0 0 "[ . 1 . 2]" 1
368 1 25 CYS HA 1 28 TYR QD . . 4.500 4.152 3.451 4.544 0.044 3 0 "[ . 1 . 2]" 1
369 1 25 CYS HA 1 30 SER H . . 4.460 3.568 3.295 3.916 . 0 0 "[ . 1 . 2]" 1
370 1 25 CYS HA 1 31 CYS H . . 5.320 5.062 4.695 5.346 0.026 4 0 "[ . 1 . 2]" 1
371 1 25 CYS QB 1 26 SER H . . 4.250 3.172 2.994 3.453 . 0 0 "[ . 1 . 2]" 1
372 1 25 CYS QB 1 30 SER H . . 4.790 4.291 3.958 4.654 . 0 0 "[ . 1 . 2]" 1
373 1 25 CYS QB 1 31 CYS H . . 4.440 4.368 3.975 4.465 0.025 3 0 "[ . 1 . 2]" 1
374 1 25 CYS QB 1 31 CYS HA . . 4.640 3.357 2.830 3.808 . 0 0 "[ . 1 . 2]" 1
375 1 25 CYS QB 1 31 CYS QB . . 3.290 2.064 1.759 2.494 . 0 0 "[ . 1 . 2]" 1
376 1 25 CYS QB 1 32 CYS H . . 6.500 4.834 4.351 5.260 . 0 0 "[ . 1 . 2]" 1
377 1 26 SER H 1 26 SER HB2 . . 3.780 3.186 3.074 3.269 . 0 0 "[ . 1 . 2]" 1
378 1 26 SER H 1 26 SER QB . . 3.160 2.882 2.852 2.911 . 0 0 "[ . 1 . 2]" 1
379 1 26 SER H 1 26 SER HB3 . . 3.780 3.296 3.231 3.388 . 0 0 "[ . 1 . 2]" 1
380 1 26 SER H 1 27 TYR H . . 3.410 2.497 2.448 2.573 . 0 0 "[ . 1 . 2]" 1
381 1 26 SER H 1 28 TYR H . . 4.710 4.354 4.042 4.569 . 0 0 "[ . 1 . 2]" 1
382 1 26 SER HA 1 26 SER QB . . 2.580 2.166 2.157 2.179 . 0 0 "[ . 1 . 2]" 1
383 1 26 SER QB 1 27 TYR H . . 4.000 3.115 2.933 3.216 . 0 0 "[ . 1 . 2]" 1
384 1 27 TYR H 1 27 TYR HB2 . . 3.350 2.703 2.473 2.791 . 0 0 "[ . 1 . 2]" 1
385 1 27 TYR H 1 27 TYR HB3 . . 3.350 2.343 2.267 2.445 . 0 0 "[ . 1 . 2]" 1
386 1 27 TYR H 1 27 TYR QD . . 4.210 4.155 4.104 4.191 . 0 0 "[ . 1 . 2]" 1
387 1 27 TYR H 1 28 TYR H . . 3.460 2.662 2.520 2.769 . 0 0 "[ . 1 . 2]" 1
388 1 27 TYR H 1 29 GLN H . . 5.340 3.587 3.494 3.786 . 0 0 "[ . 1 . 2]" 1
389 1 27 TYR HA 1 27 TYR QD . . 3.300 2.689 2.519 2.877 . 0 0 "[ . 1 . 2]" 1
390 1 27 TYR HA 1 27 TYR QE . . 4.930 4.727 4.656 4.812 . 0 0 "[ . 1 . 2]" 1
391 1 27 TYR QB 1 28 TYR H . . 3.890 2.575 2.399 2.809 . 0 0 "[ . 1 . 2]" 1
392 1 27 TYR QD 1 28 TYR H . . 4.360 3.369 3.023 3.812 . 0 0 "[ . 1 . 2]" 1
393 1 27 TYR QD 1 28 TYR HA . . 5.140 3.988 3.699 4.354 . 0 0 "[ . 1 . 2]" 1
394 1 27 TYR QD 1 28 TYR QD . . 4.130 2.646 2.276 2.896 . 0 0 "[ . 1 . 2]" 1
395 1 27 TYR QD 1 28 TYR QE . . 3.850 2.778 2.396 3.033 . 0 0 "[ . 1 . 2]" 1
396 1 27 TYR QE 1 28 TYR QE . . 3.330 2.958 2.721 3.255 . 0 0 "[ . 1 . 2]" 1
397 1 28 TYR H 1 28 TYR QB . . 3.420 2.305 2.194 2.379 . 0 0 "[ . 1 . 2]" 1
398 1 28 TYR H 1 28 TYR QD . . 3.580 2.973 2.355 3.221 . 0 0 "[ . 1 . 2]" 1
399 1 28 TYR H 1 29 GLN H . . 3.430 2.253 2.083 2.400 . 0 0 "[ . 1 . 2]" 1
400 1 28 TYR H 1 30 SER H . . 4.600 4.023 3.819 4.287 . 0 0 "[ . 1 . 2]" 1
401 1 28 TYR HA 1 28 TYR QD . . 3.390 2.672 2.488 3.013 . 0 0 "[ . 1 . 2]" 1
402 1 28 TYR HA 1 28 TYR QE . . 4.960 4.482 4.398 4.667 . 0 0 "[ . 1 . 2]" 1
403 1 28 TYR HA 1 29 GLN QB . . 4.750 4.129 3.982 4.551 . 0 0 "[ . 1 . 2]" 1
404 1 28 TYR QB 1 29 GLN H . . 4.160 3.141 3.088 3.264 . 0 0 "[ . 1 . 2]" 1
405 1 28 TYR QB 1 30 SER H . . 4.160 3.175 2.944 3.492 . 0 0 "[ . 1 . 2]" 1
406 1 28 TYR QB 1 30 SER QB . . 4.050 3.004 2.666 3.428 . 0 0 "[ . 1 . 2]" 1
407 1 28 TYR QE 1 30 SER QB . . 6.500 6.376 6.113 6.591 0.091 13 0 "[ . 1 . 2]" 1
408 1 29 GLN H 1 29 GLN HA . . 2.780 2.265 2.255 2.275 . 0 0 "[ . 1 . 2]" 1
409 1 29 GLN H 1 29 GLN QB . . 3.780 3.124 2.871 3.408 . 0 0 "[ . 1 . 2]" 1
410 1 29 GLN H 1 29 GLN QG . . 4.020 3.204 2.369 4.002 . 0 0 "[ . 1 . 2]" 1
411 1 29 GLN H 1 30 SER H . . 3.520 2.798 2.655 2.962 . 0 0 "[ . 1 . 2]" 1
412 1 29 GLN HA 1 29 GLN QG . . 3.250 2.373 2.004 2.789 . 0 0 "[ . 1 . 2]" 1
413 1 29 GLN HA 1 30 SER H . . 3.500 2.662 2.545 2.803 . 0 0 "[ . 1 . 2]" 1
414 1 29 GLN HA 1 30 SER QB . . 5.090 5.073 4.936 5.247 0.157 19 0 "[ . 1 . 2]" 1
415 1 29 GLN HA 1 31 CYS H . . 4.390 4.129 3.569 4.455 0.065 18 0 "[ . 1 . 2]" 1
416 1 29 GLN QB 1 30 SER H . . 4.030 3.898 3.845 3.949 . 0 0 "[ . 1 . 2]" 1
417 1 29 GLN QB 1 31 CYS H . . 6.120 5.196 4.673 5.617 . 0 0 "[ . 1 . 2]" 1
418 1 29 GLN QG 1 30 SER H . . 4.910 4.577 4.244 4.914 0.004 3 0 "[ . 1 . 2]" 1
419 1 29 GLN QG 1 31 CYS H . . 6.500 5.789 4.511 6.556 0.056 17 0 "[ . 1 . 2]" 1
420 1 30 SER H 1 31 CYS H . . 3.150 2.977 2.604 3.212 0.062 17 0 "[ . 1 . 2]" 1
421 1 30 SER H 1 31 CYS HA . . 4.500 4.468 4.215 4.597 0.097 1 0 "[ . 1 . 2]" 1
422 1 30 SER QB 1 31 CYS H . . 4.200 3.894 3.846 3.937 . 0 0 "[ . 1 . 2]" 1
423 1 31 CYS H 1 31 CYS HB2 . . 3.870 3.262 2.983 3.441 . 0 0 "[ . 1 . 2]" 1
424 1 31 CYS H 1 31 CYS QB . . 3.130 3.024 2.857 3.148 0.018 1 0 "[ . 1 . 2]" 1
425 1 31 CYS H 1 31 CYS HB3 . . 3.870 3.594 3.438 3.694 . 0 0 "[ . 1 . 2]" 1
426 1 31 CYS H 1 32 CYS H . . 4.720 4.506 4.429 4.563 . 0 0 "[ . 1 . 2]" 1
427 1 31 CYS H 1 32 CYS HA . . 5.790 5.159 4.950 5.395 . 0 0 "[ . 1 . 2]" 1
428 1 31 CYS HA 1 32 CYS H . . 3.040 2.269 2.169 2.350 . 0 0 "[ . 1 . 2]" 1
429 1 31 CYS HA 1 35 TYR HB3 . . 6.500 5.628 4.746 6.781 0.281 11 0 "[ . 1 . 2]" 1
430 1 31 CYS QB 1 32 CYS H . . 3.250 2.859 2.730 3.071 . 0 0 "[ . 1 . 2]" 1
431 1 31 CYS QB 1 35 TYR H . . 5.130 4.619 4.359 4.972 . 0 0 "[ . 1 . 2]" 1
432 1 31 CYS QB 1 35 TYR HB3 . . 4.000 3.310 2.883 4.521 0.521 11 1 "[ . 1+ . 2]" 1
433 1 31 CYS QB 1 35 TYR QD . . 3.930 3.368 2.798 3.961 0.031 10 0 "[ . 1 . 2]" 1
434 1 31 CYS QB 1 35 TYR QE . . 5.210 4.355 3.875 5.187 . 0 0 "[ . 1 . 2]" 1
435 1 31 CYS QB 1 36 THR H . . 6.270 5.563 4.954 6.284 0.014 11 0 "[ . 1 . 2]" 1
436 1 31 CYS HB2 1 32 CYS H . . 3.940 3.175 2.946 3.570 . 0 0 "[ . 1 . 2]" 1
437 1 31 CYS HB3 1 32 CYS H . . 3.940 3.279 2.923 3.458 . 0 0 "[ . 1 . 2]" 1
438 1 32 CYS H 1 32 CYS HB2 . . 3.880 2.774 2.120 3.141 . 0 0 "[ . 1 . 2]" 1
439 1 32 CYS H 1 32 CYS HB3 . . 3.880 3.528 3.187 3.600 . 0 0 "[ . 1 . 2]" 1
440 1 32 CYS H 1 35 TYR H . . 4.990 4.791 4.236 5.045 0.055 11 0 "[ . 1 . 2]" 1
441 1 32 CYS H 1 35 TYR HB2 . . 4.060 3.290 2.907 4.041 . 0 0 "[ . 1 . 2]" 1
442 1 32 CYS H 1 35 TYR QD . . 4.900 4.759 4.211 5.007 0.107 17 0 "[ . 1 . 2]" 1
443 1 32 CYS QB 1 33 THR H . . 3.870 2.689 2.351 2.981 . 0 0 "[ . 1 . 2]" 1
444 1 32 CYS QB 1 34 ASP H . . 3.540 2.619 2.327 2.901 . 0 0 "[ . 1 . 2]" 1
445 1 32 CYS QB 1 35 TYR H . . 4.360 3.540 3.089 3.976 . 0 0 "[ . 1 . 2]" 1
446 1 32 CYS QB 1 35 TYR HB2 . . 4.190 3.640 2.495 4.080 . 0 0 "[ . 1 . 2]" 1
447 1 32 CYS HB2 1 33 THR H . . 4.590 3.481 3.108 4.067 . 0 0 "[ . 1 . 2]" 1
448 1 32 CYS HB2 1 35 TYR HB2 . . 4.840 3.743 2.514 4.653 . 0 0 "[ . 1 . 2]" 1
449 1 32 CYS HB3 1 33 THR H . . 4.590 2.817 2.414 3.140 . 0 0 "[ . 1 . 2]" 1
450 1 32 CYS HB3 1 35 TYR HB2 . . 4.840 5.177 4.181 5.655 0.815 11 8 "[ * *** 1+* . - *2]" 1
451 1 33 THR H 1 33 THR HB . . 4.100 3.180 2.952 3.403 . 0 0 "[ . 1 . 2]" 1
452 1 33 THR H 1 33 THR MG . . 3.760 3.384 3.092 3.627 . 0 0 "[ . 1 . 2]" 1
453 1 33 THR H 1 34 ASP H . . 4.340 2.654 2.511 2.771 . 0 0 "[ . 1 . 2]" 1
454 1 33 THR HA 1 33 THR MG . . 3.310 2.030 1.905 2.194 . 0 0 "[ . 1 . 2]" 1
455 1 33 THR HA 1 35 TYR H . . 4.420 3.584 3.480 3.893 . 0 0 "[ . 1 . 2]" 1
456 1 33 THR HB 1 34 ASP H . . 4.050 3.152 2.811 3.414 . 0 0 "[ . 1 . 2]" 1
457 1 33 THR MG 1 34 ASP H . . 4.280 4.245 4.097 4.335 0.055 5 0 "[ . 1 . 2]" 1
458 1 34 ASP H 1 34 ASP HB2 . . 4.060 2.707 2.101 3.639 . 0 0 "[ . 1 . 2]" 1
459 1 34 ASP H 1 34 ASP QB . . 3.490 2.509 2.076 2.995 . 0 0 "[ . 1 . 2]" 1
460 1 34 ASP H 1 34 ASP HB3 . . 4.060 3.341 3.066 3.624 . 0 0 "[ . 1 . 2]" 1
461 1 34 ASP H 1 35 TYR H . . 3.340 2.783 2.572 3.044 . 0 0 "[ . 1 . 2]" 1
462 1 34 ASP H 1 38 GLU H . . 6.500 5.978 5.677 6.440 . 0 0 "[ . 1 . 2]" 1
463 1 34 ASP HA 1 36 THR H . . 4.660 3.885 3.482 4.309 . 0 0 "[ . 1 . 2]" 1
464 1 34 ASP HA 1 37 ALA H . . 3.890 3.114 2.850 3.293 . 0 0 "[ . 1 . 2]" 1
465 1 34 ASP HA 1 37 ALA MB . . 3.760 2.504 2.081 2.976 . 0 0 "[ . 1 . 2]" 1
466 1 34 ASP QB 1 37 ALA H . . 5.360 4.194 3.537 4.607 . 0 0 "[ . 1 . 2]" 1
467 1 34 ASP QB 1 37 ALA MB . . 3.420 2.913 1.931 3.448 0.028 4 0 "[ . 1 . 2]" 1
468 1 34 ASP QB 1 38 GLU H . . 4.450 3.626 3.065 4.088 . 0 0 "[ . 1 . 2]" 1
469 1 34 ASP QB 1 38 GLU QG . . 3.830 2.968 2.169 3.834 0.004 12 0 "[ . 1 . 2]" 1
470 1 34 ASP HB2 1 37 ALA MB . . 4.080 3.781 1.960 4.527 0.447 4 0 "[ . 1 . 2]" 1
471 1 34 ASP HB2 1 38 GLU H . . 5.220 4.624 3.102 5.807 0.587 3 1 "[ + . 1 . 2]" 1
472 1 34 ASP HB3 1 37 ALA MB . . 4.080 3.126 2.512 3.622 . 0 0 "[ . 1 . 2]" 1
473 1 34 ASP HB3 1 38 GLU H . . 5.220 4.150 3.157 5.066 . 0 0 "[ . 1 . 2]" 1
474 1 35 TYR H 1 35 TYR HB2 . . 3.210 2.754 2.512 2.879 . 0 0 "[ . 1 . 2]" 1
475 1 35 TYR H 1 35 TYR HB3 . . 3.210 2.322 2.210 2.688 . 0 0 "[ . 1 . 2]" 1
476 1 35 TYR H 1 35 TYR QD . . 4.220 4.139 4.059 4.235 0.015 11 0 "[ . 1 . 2]" 1
477 1 35 TYR H 1 36 THR H . . 3.530 2.603 2.452 2.768 . 0 0 "[ . 1 . 2]" 1
478 1 35 TYR H 1 36 THR MG . . 4.830 4.934 4.858 4.967 0.137 20 0 "[ . 1 . 2]" 1
479 1 35 TYR H 1 37 ALA MB . . 4.480 4.483 4.350 4.597 0.117 18 0 "[ . 1 . 2]" 1
480 1 35 TYR HA 1 35 TYR QD . . 3.420 2.554 2.257 3.125 . 0 0 "[ . 1 . 2]" 1
481 1 35 TYR HA 1 35 TYR QE . . 4.790 4.676 4.477 4.824 0.034 20 0 "[ . 1 . 2]" 1
482 1 35 TYR HA 1 38 GLU H . . 4.250 3.813 3.516 4.047 . 0 0 "[ . 1 . 2]" 1
483 1 35 TYR HA 1 38 GLU QG . . 6.090 4.900 2.722 5.818 . 0 0 "[ . 1 . 2]" 1
484 1 35 TYR HA 1 39 CYS H . . 4.230 3.482 3.076 3.843 . 0 0 "[ . 1 . 2]" 1
485 1 35 TYR HB2 1 36 THR H . . 4.050 3.913 3.663 4.057 0.007 20 0 "[ . 1 . 2]" 1
486 1 35 TYR HB2 1 36 THR MG . . 5.360 5.234 4.864 5.557 0.197 13 0 "[ . 1 . 2]" 1
487 1 35 TYR HB2 1 37 ALA H . . 6.500 5.702 5.548 5.823 . 0 0 "[ . 1 . 2]" 1
488 1 35 TYR HB2 1 37 ALA MB . . 6.500 6.393 6.284 6.510 0.010 8 0 "[ . 1 . 2]" 1
489 1 35 TYR HB3 1 36 THR H . . 3.850 2.563 2.317 2.779 . 0 0 "[ . 1 . 2]" 1
490 1 35 TYR HB3 1 37 ALA H . . 5.100 4.805 4.641 4.991 . 0 0 "[ . 1 . 2]" 1
491 1 35 TYR HB3 1 38 GLU H . . 6.500 5.845 5.730 6.066 . 0 0 "[ . 1 . 2]" 1
492 1 35 TYR QD 1 36 THR H . . 3.660 3.474 3.213 3.656 . 0 0 "[ . 1 . 2]" 1
493 1 35 TYR QD 1 36 THR HA . . 5.220 3.894 2.646 4.144 . 0 0 "[ . 1 . 2]" 1
494 1 35 TYR QD 1 36 THR HB . . 5.840 5.402 4.819 5.700 . 0 0 "[ . 1 . 2]" 1
495 1 35 TYR QD 1 36 THR MG . . 3.370 2.884 2.534 3.168 . 0 0 "[ . 1 . 2]" 1
496 1 35 TYR QD 1 39 CYS H . . 5.240 4.293 3.794 4.709 . 0 0 "[ . 1 . 2]" 1
497 1 35 TYR QD 1 39 CYS HB2 . . 4.310 3.002 2.441 3.486 . 0 0 "[ . 1 . 2]" 1
498 1 35 TYR QD 1 39 CYS QB . . 3.700 2.785 2.296 3.228 . 0 0 "[ . 1 . 2]" 1
499 1 35 TYR QD 1 39 CYS HB3 . . 4.310 3.551 2.398 4.331 0.021 11 0 "[ . 1 . 2]" 1
500 1 35 TYR QD 1 41 PRO QG . . 5.000 3.936 3.001 4.897 . 0 0 "[ . 1 . 2]" 1
501 1 35 TYR QE 1 36 THR H . . 5.580 5.307 5.139 5.479 . 0 0 "[ . 1 . 2]" 1
502 1 35 TYR QE 1 36 THR HA . . 5.800 4.631 4.283 4.786 . 0 0 "[ . 1 . 2]" 1
503 1 35 TYR QE 1 36 THR HB . . 6.500 6.468 6.121 6.589 0.089 2 0 "[ . 1 . 2]" 1
504 1 35 TYR QE 1 36 THR MG . . 3.940 3.697 3.291 3.955 0.015 11 0 "[ . 1 . 2]" 1
505 1 35 TYR QE 1 39 CYS HA . . 5.460 5.403 5.059 5.536 0.076 11 0 "[ . 1 . 2]" 1
506 1 35 TYR QE 1 39 CYS HB2 . . 3.970 3.282 2.857 3.759 . 0 0 "[ . 1 . 2]" 1
507 1 35 TYR QE 1 39 CYS QB . . 3.470 2.886 2.713 3.065 . 0 0 "[ . 1 . 2]" 1
508 1 35 TYR QE 1 39 CYS HB3 . . 3.970 3.265 2.854 3.716 . 0 0 "[ . 1 . 2]" 1
509 1 35 TYR QE 1 41 PRO QG . . 3.760 2.625 2.208 3.512 . 0 0 "[ . 1 . 2]" 1
510 1 36 THR H 1 36 THR HB . . 3.710 3.420 3.339 3.500 . 0 0 "[ . 1 . 2]" 1
511 1 36 THR H 1 36 THR MG . . 3.300 2.929 2.797 3.076 . 0 0 "[ . 1 . 2]" 1
512 1 36 THR H 1 37 ALA H . . 3.400 2.487 2.431 2.574 . 0 0 "[ . 1 . 2]" 1
513 1 36 THR H 1 37 ALA MB . . 4.250 4.099 4.028 4.206 . 0 0 "[ . 1 . 2]" 1
514 1 36 THR H 1 38 GLU H . . 4.610 4.338 4.210 4.501 . 0 0 "[ . 1 . 2]" 1
515 1 36 THR HA 1 36 THR MG . . 2.930 2.044 1.932 2.153 . 0 0 "[ . 1 . 2]" 1
516 1 36 THR HA 1 37 ALA MB . . 5.460 4.976 4.950 4.993 . 0 0 "[ . 1 . 2]" 1
517 1 36 THR HA 1 39 CYS H . . 4.390 4.092 3.746 4.300 . 0 0 "[ . 1 . 2]" 1
518 1 36 THR HA 1 39 CYS QB . . 4.300 3.837 3.440 4.208 . 0 0 "[ . 1 . 2]" 1
519 1 36 THR HA 1 40 LYS H . . 3.860 2.699 2.273 2.939 . 0 0 "[ . 1 . 2]" 1
520 1 36 THR HA 1 40 LYS QB . . 4.830 4.731 3.972 4.951 0.121 18 0 "[ . 1 . 2]" 1
521 1 36 THR HA 1 41 PRO QD . . 2.910 2.318 1.870 2.921 0.011 13 0 "[ . 1 . 2]" 1
522 1 36 THR HA 1 41 PRO QG . . 4.340 3.736 3.162 4.372 0.032 14 0 "[ . 1 . 2]" 1
523 1 36 THR HB 1 37 ALA H . . 4.270 3.431 3.235 3.608 . 0 0 "[ . 1 . 2]" 1
524 1 36 THR MG 1 37 ALA H . . 4.190 4.211 4.175 4.241 0.051 13 0 "[ . 1 . 2]" 1
525 1 36 THR MG 1 37 ALA HA . . 5.490 5.296 5.157 5.403 . 0 0 "[ . 1 . 2]" 1
526 1 36 THR MG 1 39 CYS H . . 5.480 5.514 5.253 5.594 0.114 19 0 "[ . 1 . 2]" 1
527 1 36 THR MG 1 40 LYS H . . 4.210 4.187 3.708 4.271 0.061 10 0 "[ . 1 . 2]" 1
528 1 36 THR MG 1 40 LYS HA . . 4.330 3.622 2.711 4.010 . 0 0 "[ . 1 . 2]" 1
529 1 36 THR MG 1 40 LYS QE . . 4.900 4.751 4.001 4.966 0.066 2 0 "[ . 1 . 2]" 1
530 1 36 THR MG 1 41 PRO HD2 . . 4.700 2.454 1.931 2.941 . 0 0 "[ . 1 . 2]" 1
531 1 36 THR MG 1 41 PRO QD . . 3.830 2.369 1.886 2.871 . 0 0 "[ . 1 . 2]" 1
532 1 36 THR MG 1 41 PRO HD3 . . 4.700 3.257 2.353 4.017 . 0 0 "[ . 1 . 2]" 1
533 1 36 THR MG 1 41 PRO QG . . 4.310 2.859 2.066 3.817 . 0 0 "[ . 1 . 2]" 1
534 1 36 THR MG 1 42 GLN H . . 5.370 4.576 3.236 5.407 0.037 18 0 "[ . 1 . 2]" 1
535 1 37 ALA H 1 37 ALA MB . . 2.740 2.103 2.024 2.235 . 0 0 "[ . 1 . 2]" 1
536 1 37 ALA H 1 38 GLU H . . 3.410 2.685 2.594 2.789 . 0 0 "[ . 1 . 2]" 1
537 1 37 ALA H 1 40 LYS QE . . 6.500 5.056 4.347 6.486 . 0 0 "[ . 1 . 2]" 1
538 1 37 ALA MB 1 38 GLU H . . 3.280 2.513 2.331 2.685 . 0 0 "[ . 1 . 2]" 1
539 1 37 ALA MB 1 38 GLU HA . . 4.150 3.715 3.596 3.823 . 0 0 "[ . 1 . 2]" 1
540 1 37 ALA MB 1 38 GLU HG2 . . 4.710 3.237 2.660 4.750 0.040 20 0 "[ . 1 . 2]" 1
541 1 37 ALA MB 1 38 GLU QG . . 3.870 3.020 2.508 3.792 . 0 0 "[ . 1 . 2]" 1
542 1 37 ALA MB 1 38 GLU HG3 . . 4.710 4.299 2.530 5.025 0.315 12 0 "[ . 1 . 2]" 1
543 1 37 ALA MB 1 39 CYS H . . 4.860 4.532 4.290 4.736 . 0 0 "[ . 1 . 2]" 1
544 1 38 GLU H 1 38 GLU HB2 . . 3.680 2.399 2.175 3.647 . 0 0 "[ . 1 . 2]" 1
545 1 38 GLU H 1 38 GLU QB . . 3.130 2.323 2.151 2.687 . 0 0 "[ . 1 . 2]" 1
546 1 38 GLU H 1 38 GLU HB3 . . 3.680 3.523 2.766 3.658 . 0 0 "[ . 1 . 2]" 1
547 1 38 GLU H 1 38 GLU QG . . 3.420 2.760 2.135 3.453 0.033 12 0 "[ . 1 . 2]" 1
548 1 38 GLU H 1 39 CYS H . . 3.370 2.466 2.292 2.742 . 0 0 "[ . 1 . 2]" 1
549 1 38 GLU HA 1 38 GLU QG . . 3.490 2.754 2.198 3.353 . 0 0 "[ . 1 . 2]" 1
550 1 38 GLU QB 1 39 CYS H . . 3.410 2.681 2.362 3.441 0.031 14 0 "[ . 1 . 2]" 1
551 1 38 GLU QB 1 39 CYS QB . . 5.470 3.926 3.565 4.365 . 0 0 "[ . 1 . 2]" 1
552 1 38 GLU HB2 1 39 CYS H . . 3.900 2.810 2.395 3.764 . 0 0 "[ . 1 . 2]" 1
553 1 38 GLU HB3 1 39 CYS H . . 3.900 3.487 2.892 4.170 0.270 10 0 "[ . 1 . 2]" 1
554 1 39 CYS H 1 39 CYS HB2 . . 3.740 2.555 2.184 3.035 . 0 0 "[ . 1 . 2]" 1
555 1 39 CYS H 1 39 CYS QB . . 3.130 2.338 2.150 2.652 . 0 0 "[ . 1 . 2]" 1
556 1 39 CYS H 1 39 CYS HB3 . . 3.740 3.028 2.272 3.638 . 0 0 "[ . 1 . 2]" 1
557 1 39 CYS H 1 40 LYS H . . 3.310 2.448 1.938 2.602 . 0 0 "[ . 1 . 2]" 1
558 1 39 CYS H 1 40 LYS HA . . 5.600 4.649 4.039 4.824 . 0 0 "[ . 1 . 2]" 1
559 1 39 CYS H 1 41 PRO QD . . 4.860 4.364 3.945 4.908 0.048 15 0 "[ . 1 . 2]" 1
560 1 39 CYS QB 1 40 LYS H . . 3.590 2.498 2.285 2.790 . 0 0 "[ . 1 . 2]" 1
561 1 39 CYS QB 1 41 PRO QD . . 4.300 2.834 1.799 3.830 . 0 0 "[ . 1 . 2]" 1
562 1 39 CYS HB2 1 40 LYS H . . 4.360 3.250 2.337 4.004 . 0 0 "[ . 1 . 2]" 1
563 1 39 CYS HB3 1 40 LYS H . . 4.360 2.917 2.314 3.961 . 0 0 "[ . 1 . 2]" 1
564 1 40 LYS H 1 40 LYS QB . . 3.320 2.971 2.781 3.347 0.027 11 0 "[ . 1 . 2]" 1
565 1 40 LYS H 1 40 LYS QG . . 4.800 3.741 2.756 4.416 . 0 0 "[ . 1 . 2]" 1
566 1 40 LYS H 1 41 PRO HD2 . . 3.840 3.285 2.938 4.112 0.272 17 0 "[ . 1 . 2]" 1
567 1 40 LYS H 1 41 PRO QD . . 3.290 2.557 2.338 2.839 . 0 0 "[ . 1 . 2]" 1
568 1 40 LYS H 1 41 PRO HD3 . . 3.840 2.705 2.418 2.990 . 0 0 "[ . 1 . 2]" 1
569 1 40 LYS H 1 41 PRO QG . . 4.530 4.488 4.138 4.622 0.092 11 0 "[ . 1 . 2]" 1
570 1 40 LYS HA 1 40 LYS QD . . 3.950 3.148 1.792 3.984 0.034 15 0 "[ . 1 . 2]" 1
571 1 40 LYS HA 1 41 PRO HD2 . . 3.740 2.200 1.917 2.635 . 0 0 "[ . 1 . 2]" 1
572 1 40 LYS HA 1 41 PRO QD . . 3.140 2.084 1.900 2.479 . 0 0 "[ . 1 . 2]" 1
573 1 40 LYS HA 1 41 PRO HD3 . . 3.740 2.838 2.086 3.152 . 0 0 "[ . 1 . 2]" 1
574 1 40 LYS QB 1 40 LYS QE . . 4.180 3.035 1.800 3.873 . 0 0 "[ . 1 . 2]" 1
575 1 40 LYS QB 1 41 PRO QD . . 4.530 3.826 3.662 3.884 . 0 0 "[ . 1 . 2]" 1
576 1 40 LYS HB2 1 40 LYS QE . . 5.000 3.330 1.807 4.649 . 0 0 "[ . 1 . 2]" 1
577 1 40 LYS HB3 1 40 LYS QE . . 5.000 3.870 3.066 4.394 . 0 0 "[ . 1 . 2]" 1
578 1 40 LYS QD 1 41 PRO HD2 . . 6.340 4.791 2.795 6.143 . 0 0 "[ . 1 . 2]" 1
579 1 40 LYS QD 1 41 PRO QD . . 5.590 4.503 2.686 5.461 . 0 0 "[ . 1 . 2]" 1
580 1 40 LYS QD 1 41 PRO HD3 . . 6.340 5.569 3.481 6.533 0.193 14 0 "[ . 1 . 2]" 1
581 1 41 PRO QB 1 42 GLN H . . 4.190 3.031 1.739 3.960 . 0 0 "[ . 1 . 2]" 1
582 1 41 PRO QG 1 42 GLN H . . 3.650 2.883 1.928 3.834 0.184 7 0 "[ . 1 . 2]" 1
583 1 41 PRO QG 1 43 VAL H . . 5.870 4.404 2.603 5.943 0.073 4 0 "[ . 1 . 2]" 1
584 1 42 GLN H 1 42 GLN HB2 . . 3.960 3.199 2.270 3.857 . 0 0 "[ . 1 . 2]" 1
585 1 42 GLN H 1 42 GLN QB . . 3.350 2.960 2.218 3.375 0.025 14 0 "[ . 1 . 2]" 1
586 1 42 GLN H 1 42 GLN HB3 . . 3.960 3.699 2.627 4.156 0.196 7 0 "[ . 1 . 2]" 1
587 1 42 GLN H 1 42 GLN QG . . 4.110 3.500 2.243 4.247 0.137 10 0 "[ . 1 . 2]" 1
588 1 42 GLN H 1 43 VAL H . . 4.100 3.345 2.132 4.211 0.111 20 0 "[ . 1 . 2]" 1
589 1 42 GLN H 1 43 VAL QG . . 4.360 3.957 3.376 4.446 0.086 20 0 "[ . 1 . 2]" 1
590 1 42 GLN HA 1 43 VAL H . . 3.320 2.581 2.091 3.506 0.186 14 0 "[ . 1 . 2]" 1
591 1 42 GLN HA 1 43 VAL QG . . 4.850 3.865 3.126 4.641 . 0 0 "[ . 1 . 2]" 1
592 1 43 VAL H 1 43 VAL HB . . 3.820 2.931 2.522 3.642 . 0 0 "[ . 1 . 2]" 1
593 1 43 VAL H 1 43 VAL QG . . 3.320 2.282 1.782 3.036 . 0 0 "[ . 1 . 2]" 1
594 1 43 VAL HA 1 43 VAL QG . . 3.280 2.135 1.917 2.417 . 0 0 "[ . 1 . 2]" 1
595 1 43 VAL HA 1 44 THR H . . 3.110 2.212 2.119 2.717 . 0 0 "[ . 1 . 2]" 1
596 1 43 VAL HA 1 44 THR MG . . 5.910 5.042 4.314 5.737 . 0 0 "[ . 1 . 2]" 1
597 1 43 VAL HB 1 44 THR H . . 4.600 4.014 2.059 4.423 . 0 0 "[ . 1 . 2]" 1
598 1 43 VAL QG 1 44 THR H . . 4.010 2.686 1.792 3.375 . 0 0 "[ . 1 . 2]" 1
599 1 43 VAL QG 1 44 THR HB . . 4.870 4.683 3.952 5.011 0.141 1 0 "[ . 1 . 2]" 1
600 1 44 THR H 1 44 THR MG . . 4.290 3.525 3.256 3.966 . 0 0 "[ . 1 . 2]" 1
601 1 44 THR H 1 45 ARG H . . 5.260 3.768 1.861 4.604 . 0 0 "[ . 1 . 2]" 1
602 1 44 THR HA 1 44 THR HB . . 2.990 2.880 2.667 3.004 0.014 12 0 "[ . 1 . 2]" 1
603 1 44 THR HA 1 44 THR MG . . 3.490 2.048 1.914 2.312 . 0 0 "[ . 1 . 2]" 1
604 1 44 THR HB 1 45 ARG H . . 4.730 3.509 1.771 4.377 . 0 0 "[ . 1 . 2]" 1
605 1 44 THR MG 1 45 ARG H . . 4.750 3.485 2.215 4.418 . 0 0 "[ . 1 . 2]" 1
606 1 45 ARG QB 1 45 ARG QG . . 2.350 2.035 1.957 2.087 . 0 0 "[ . 1 . 2]" 1
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