Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
523014 | 2lfk RC | 17763 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2lfk
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 696
_Distance_constraint_stats_list.Viol_count 941
_Distance_constraint_stats_list.Viol_total 749.824
_Distance_constraint_stats_list.Viol_max 0.757
_Distance_constraint_stats_list.Viol_rms 0.0159
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0027
_Distance_constraint_stats_list.Viol_average_violations_only 0.0398
_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 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 4 GLU 0.111 0.048 8 0 "[ . 1 . 2]"
1 5 GLU 1.475 0.150 15 0 "[ . 1 . 2]"
1 6 CYS 1.032 0.150 18 0 "[ . 1 . 2]"
1 7 THR 1.505 0.345 17 0 "[ . 1 . 2]"
1 8 VAL 4.088 0.345 17 0 "[ . 1 . 2]"
1 9 PRO 1.346 0.252 12 0 "[ . 1 . 2]"
1 10 ILE 1.134 0.057 5 0 "[ . 1 . 2]"
1 11 GLY 0.668 0.057 5 0 "[ . 1 . 2]"
1 12 TRP 3.761 0.246 18 0 "[ . 1 . 2]"
1 13 SER 0.361 0.049 9 0 "[ . 1 . 2]"
1 14 GLU 0.701 0.055 6 0 "[ . 1 . 2]"
1 15 PRO 0.124 0.044 14 0 "[ . 1 . 2]"
1 16 VAL 2.608 0.073 12 0 "[ . 1 . 2]"
1 17 LYS 3.378 0.410 6 0 "[ . 1 . 2]"
1 18 GLY 2.800 0.757 6 1 "[ .+ 1 . 2]"
1 19 LEU 3.415 0.757 6 1 "[ .+ 1 . 2]"
1 20 CYS 2.250 0.102 5 0 "[ . 1 . 2]"
1 21 LYS 0.260 0.063 6 0 "[ . 1 . 2]"
1 22 ALA 0.126 0.057 15 0 "[ . 1 . 2]"
1 23 ARG 1.880 0.109 16 0 "[ . 1 . 2]"
1 24 PHE 1.543 0.090 16 0 "[ . 1 . 2]"
1 25 THR 0.748 0.068 20 0 "[ . 1 . 2]"
1 26 ARG 3.375 0.190 13 0 "[ . 1 . 2]"
1 27 TYR 2.175 0.104 20 0 "[ . 1 . 2]"
1 28 TYR 2.173 0.115 14 0 "[ . 1 . 2]"
1 29 CYS 0.387 0.101 13 0 "[ . 1 . 2]"
1 30 MET 1.515 0.075 11 0 "[ . 1 . 2]"
1 31 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 32 ASN 0.314 0.070 9 0 "[ . 1 . 2]"
1 33 CYS 0.314 0.134 10 0 "[ . 1 . 2]"
1 34 CYS 0.315 0.134 10 0 "[ . 1 . 2]"
1 35 LYS 0.460 0.109 18 0 "[ . 1 . 2]"
1 36 VAL 1.968 0.109 18 0 "[ . 1 . 2]"
1 37 TYR 0.576 0.120 14 0 "[ . 1 . 2]"
1 38 GLU 1.004 0.142 16 0 "[ . 1 . 2]"
1 39 GLY 0.748 0.058 5 0 "[ . 1 . 2]"
1 40 CYS 0.637 0.104 16 0 "[ . 1 . 2]"
1 41 TYR 2.198 0.066 18 0 "[ . 1 . 2]"
1 42 THR 0.381 0.072 11 0 "[ . 1 . 2]"
1 43 GLY 0.368 0.072 11 0 "[ . 1 . 2]"
1 44 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 45 TYR 1.797 0.115 14 0 "[ . 1 . 2]"
1 46 SER 0.559 0.084 9 0 "[ . 1 . 2]"
1 47 ARG 3.026 0.147 4 0 "[ . 1 . 2]"
1 48 MET 0.552 0.050 5 0 "[ . 1 . 2]"
1 49 GLY 0.769 0.101 4 0 "[ . 1 . 2]"
1 50 GLU 1.131 0.106 18 0 "[ . 1 . 2]"
1 51 CYS 0.227 0.052 14 0 "[ . 1 . 2]"
1 52 ALA 0.482 0.087 14 0 "[ . 1 . 2]"
1 53 ARG 0.965 0.108 16 0 "[ . 1 . 2]"
1 54 ASN 1.180 0.108 16 0 "[ . 1 . 2]"
1 55 CYS 0.575 0.087 14 0 "[ . 1 . 2]"
1 56 PRO 0.467 0.070 9 0 "[ . 1 . 2]"
1 57 GLY 0.151 0.029 17 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 12 TRP HE1 1 30 MET HA . . 4.470 2.598 2.377 2.840 . 0 0 "[ . 1 . 2]" 1
2 1 28 TYR HB2 1 29 CYS H . . 4.740 4.140 3.570 4.399 . 0 0 "[ . 1 . 2]" 1
3 1 28 TYR HB3 1 29 CYS H . . 3.980 3.070 2.330 3.507 . 0 0 "[ . 1 . 2]" 1
4 1 38 GLU HA 1 39 GLY H . . 2.860 2.167 2.114 2.293 . 0 0 "[ . 1 . 2]" 1
5 1 25 THR HA 1 39 GLY H . . 4.970 4.377 3.614 4.944 . 0 0 "[ . 1 . 2]" 1
6 1 23 ARG HA 1 39 GLY H . . 4.040 3.342 2.986 3.654 . 0 0 "[ . 1 . 2]" 1
7 1 38 GLU QB 1 39 GLY H . . 3.880 3.397 2.581 3.832 . 0 0 "[ . 1 . 2]" 1
8 1 28 TYR H 1 37 TYR QD . . 3.920 3.206 2.781 3.589 . 0 0 "[ . 1 . 2]" 1
9 1 27 TYR HA 1 28 TYR H . . 2.940 2.177 2.138 2.218 . 0 0 "[ . 1 . 2]" 1
10 1 28 TYR H 1 36 VAL HA . . 4.100 3.676 3.340 3.832 . 0 0 "[ . 1 . 2]" 1
11 1 28 TYR H 1 28 TYR HB2 . . 3.290 2.576 2.392 2.782 . 0 0 "[ . 1 . 2]" 1
12 1 27 TYR HB2 1 28 TYR H . . 4.560 4.223 4.013 4.505 . 0 0 "[ . 1 . 2]" 1
13 1 27 TYR HB3 1 28 TYR H . . 3.920 3.343 2.908 4.011 0.091 5 0 "[ . 1 . 2]" 1
14 1 34 CYS HA 1 35 LYS H . . 3.040 2.199 2.106 2.314 . 0 0 "[ . 1 . 2]" 1
15 1 29 CYS HA 1 35 LYS H . . 4.340 3.480 2.778 3.911 . 0 0 "[ . 1 . 2]" 1
16 1 35 LYS H 1 35 LYS QB . . 3.510 2.505 2.277 3.415 . 0 0 "[ . 1 . 2]" 1
17 1 45 TYR HA 1 46 SER H . . 3.230 2.203 2.103 2.323 . 0 0 "[ . 1 . 2]" 1
18 1 46 SER H 1 46 SER HB2 . . 3.780 2.916 2.349 3.648 . 0 0 "[ . 1 . 2]" 1
19 1 46 SER H 1 46 SER HB3 . . 3.780 2.976 2.600 3.653 . 0 0 "[ . 1 . 2]" 1
20 1 45 TYR HB3 1 46 SER H . . 3.610 2.992 2.650 3.255 . 0 0 "[ . 1 . 2]" 1
21 1 45 TYR HB2 1 46 SER H . . 4.020 4.021 3.854 4.104 0.084 9 0 "[ . 1 . 2]" 1
22 1 30 MET H 1 31 GLY H . . 4.370 3.207 2.271 4.083 . 0 0 "[ . 1 . 2]" 1
23 1 30 MET H 1 34 CYS HA . . 3.710 3.240 2.653 3.738 0.028 18 0 "[ . 1 . 2]" 1
24 1 30 MET H 1 30 MET QG . . 3.610 2.628 2.305 3.124 . 0 0 "[ . 1 . 2]" 1
25 1 30 MET H 1 30 MET HB2 . . 3.340 2.619 2.460 2.937 . 0 0 "[ . 1 . 2]" 1
26 1 24 PHE H 1 40 CYS H . . 4.310 3.094 2.230 4.341 0.031 18 0 "[ . 1 . 2]" 1
27 1 27 TYR HA 1 37 TYR H . . 4.110 3.447 3.186 4.031 . 0 0 "[ . 1 . 2]" 1
28 1 25 THR HA 1 37 TYR H . . 5.300 4.378 4.261 4.534 . 0 0 "[ . 1 . 2]" 1
29 1 26 ARG HA 1 37 TYR H . . 5.500 4.793 4.700 5.202 . 0 0 "[ . 1 . 2]" 1
30 1 36 VAL HA 1 37 TYR H . . 2.640 2.207 2.173 2.234 . 0 0 "[ . 1 . 2]" 1
31 1 36 VAL HB 1 37 TYR H . . 4.220 4.087 4.050 4.157 . 0 0 "[ . 1 . 2]" 1
32 1 37 TYR H 1 37 TYR HB3 . . 3.800 3.690 3.561 3.745 . 0 0 "[ . 1 . 2]" 1
33 1 25 THR MG 1 37 TYR H . . 5.160 3.801 3.554 4.106 . 0 0 "[ . 1 . 2]" 1
34 1 36 VAL MG1 1 37 TYR H . . 3.840 3.682 3.519 3.803 . 0 0 "[ . 1 . 2]" 1
35 1 36 VAL MG2 1 37 TYR H . . 3.350 2.347 2.280 2.428 . 0 0 "[ . 1 . 2]" 1
36 1 27 TYR QD 1 37 TYR H . . 4.930 4.632 4.445 4.981 0.051 14 0 "[ . 1 . 2]" 1
37 1 40 CYS H 1 40 CYS HB2 . . 3.420 2.772 2.433 3.430 0.010 16 0 "[ . 1 . 2]" 1
38 1 44 GLY H 1 45 TYR H . . 5.500 4.572 4.369 4.670 . 0 0 "[ . 1 . 2]" 1
39 1 45 TYR H 1 45 TYR QD . . 3.370 2.535 2.311 3.055 . 0 0 "[ . 1 . 2]" 1
40 1 28 TYR HA 1 45 TYR H . . 5.500 3.513 3.232 3.908 . 0 0 "[ . 1 . 2]" 1
41 1 45 TYR H 1 45 TYR HB3 . . 3.990 3.595 3.541 3.730 . 0 0 "[ . 1 . 2]" 1
42 1 44 GLY HA3 1 45 TYR H . . 3.520 2.404 2.138 2.584 . 0 0 "[ . 1 . 2]" 1
43 1 44 GLY HA2 1 45 TYR H . . 3.520 2.673 2.406 3.236 . 0 0 "[ . 1 . 2]" 1
44 1 45 TYR H 1 45 TYR HB2 . . 3.680 2.474 2.309 2.667 . 0 0 "[ . 1 . 2]" 1
45 1 27 TYR H 1 27 TYR QD . . 3.520 2.969 2.654 3.200 . 0 0 "[ . 1 . 2]" 1
46 1 34 CYS H 1 34 CYS HB3 . . 3.830 3.364 2.535 3.826 . 0 0 "[ . 1 . 2]" 1
47 1 26 ARG H 1 38 GLU HA . . 4.070 3.791 3.496 4.090 0.020 14 0 "[ . 1 . 2]" 1
48 1 26 ARG H 1 37 TYR H . . 3.660 2.999 2.846 3.173 . 0 0 "[ . 1 . 2]" 1
49 1 11 GLY H 1 12 TRP HA . . 5.500 5.227 5.041 5.401 . 0 0 "[ . 1 . 2]" 1
50 1 26 ARG H 1 36 VAL HA . . 5.500 4.683 4.465 4.805 . 0 0 "[ . 1 . 2]" 1
51 1 25 THR HB 1 26 ARG H . . 5.120 4.263 4.007 4.379 . 0 0 "[ . 1 . 2]" 1
52 1 26 ARG H 1 26 ARG HG3 . . 4.600 4.344 4.222 4.484 . 0 0 "[ . 1 . 2]" 1
53 1 25 THR MG 1 26 ARG H . . 4.100 3.004 2.610 3.205 . 0 0 "[ . 1 . 2]" 1
54 1 26 ARG H 1 36 VAL MG2 . . 4.380 3.363 3.279 3.439 . 0 0 "[ . 1 . 2]" 1
55 1 10 ILE HA 1 11 GLY H . . 3.470 3.045 2.189 3.483 0.013 10 0 "[ . 1 . 2]" 1
56 1 10 ILE MG 1 11 GLY H . . 3.990 2.942 2.467 3.839 . 0 0 "[ . 1 . 2]" 1
57 1 24 PHE H 1 25 THR H . . 5.280 4.602 4.495 4.665 . 0 0 "[ . 1 . 2]" 1
58 1 24 PHE HA 1 25 THR H . . 2.930 2.497 2.314 2.558 . 0 0 "[ . 1 . 2]" 1
59 1 47 ARG HA 1 49 GLY H . . 5.410 4.142 3.886 4.345 . 0 0 "[ . 1 . 2]" 1
60 1 25 THR H 1 25 THR HB . . 3.290 2.822 2.678 2.906 . 0 0 "[ . 1 . 2]" 1
61 1 48 MET HG3 1 49 GLY H . . 5.500 4.568 3.749 5.174 . 0 0 "[ . 1 . 2]" 1
62 1 48 MET HB2 1 49 GLY H . . 3.970 3.936 3.785 4.019 0.049 9 0 "[ . 1 . 2]" 1
63 1 25 THR H 1 25 THR MG . . 4.050 3.963 3.892 3.997 . 0 0 "[ . 1 . 2]" 1
64 1 42 THR H 1 42 THR MG . . 3.350 2.815 2.518 3.079 . 0 0 "[ . 1 . 2]" 1
65 1 49 GLY HA2 1 52 ALA H . . 3.880 3.572 3.343 3.872 . 0 0 "[ . 1 . 2]" 1
66 1 52 ALA H 1 52 ALA MB . . 2.770 2.184 2.161 2.221 . 0 0 "[ . 1 . 2]" 1
67 1 51 CYS HB3 1 52 ALA H . . 4.240 3.492 2.351 4.165 . 0 0 "[ . 1 . 2]" 1
68 1 55 CYS HA 1 57 GLY H . . 4.680 4.264 4.067 4.498 . 0 0 "[ . 1 . 2]" 1
69 1 56 PRO HB2 1 57 GLY H . . 4.450 3.863 3.593 4.024 . 0 0 "[ . 1 . 2]" 1
70 1 56 PRO HB3 1 57 GLY H . . 4.450 4.428 4.296 4.479 0.029 17 0 "[ . 1 . 2]" 1
71 1 5 GLU QG 1 6 CYS H . . 4.020 3.481 2.109 4.134 0.114 11 0 "[ . 1 . 2]" 1
72 1 37 TYR HA 1 38 GLU H . . 3.500 2.206 2.074 3.504 0.004 14 0 "[ . 1 . 2]" 1
73 1 37 TYR HB3 1 38 GLU H . . 4.050 3.241 2.563 3.822 . 0 0 "[ . 1 . 2]" 1
74 1 20 CYS H 1 21 LYS H . . 4.780 4.619 4.483 4.676 . 0 0 "[ . 1 . 2]" 1
75 1 20 CYS HB2 1 21 LYS H . . 3.580 3.024 2.129 3.423 . 0 0 "[ . 1 . 2]" 1
76 1 20 CYS HB3 1 21 LYS H . . 3.580 2.708 2.304 3.643 0.063 6 0 "[ . 1 . 2]" 1
77 1 21 LYS H 1 21 LYS HG2 . . 4.160 2.865 2.067 4.086 . 0 0 "[ . 1 . 2]" 1
78 1 21 LYS H 1 22 ALA MB . . 4.640 4.288 4.109 4.451 . 0 0 "[ . 1 . 2]" 1
79 1 19 LEU H 1 20 CYS H . . 3.400 2.872 2.771 3.157 . 0 0 "[ . 1 . 2]" 1
80 1 3 LYS H 1 3 LYS HB2 . . 4.120 2.928 2.352 4.008 . 0 0 "[ . 1 . 2]" 1
81 1 3 LYS H 1 3 LYS HB3 . . 4.120 3.551 2.503 3.889 . 0 0 "[ . 1 . 2]" 1
82 1 18 GLY H 1 19 LEU H . . 3.480 2.706 2.586 2.850 . 0 0 "[ . 1 . 2]" 1
83 1 17 LYS HG3 1 19 LEU H . . 3.900 3.711 3.318 3.919 0.019 2 0 "[ . 1 . 2]" 1
84 1 16 VAL MG2 1 17 LYS H . . 4.010 2.510 2.372 2.660 . 0 0 "[ . 1 . 2]" 1
85 1 19 LEU H 1 19 LEU MD2 . . 5.470 3.187 2.219 4.535 . 0 0 "[ . 1 . 2]" 1
86 1 48 MET H 1 49 GLY H . . 4.130 2.775 2.708 2.852 . 0 0 "[ . 1 . 2]" 1
87 1 47 ARG HA 1 48 MET H . . 2.970 2.250 2.163 2.356 . 0 0 "[ . 1 . 2]" 1
88 1 48 MET H 1 48 MET HG2 . . 5.500 4.566 4.508 4.630 . 0 0 "[ . 1 . 2]" 1
89 1 48 MET H 1 48 MET HG3 . . 5.500 4.402 4.164 4.531 . 0 0 "[ . 1 . 2]" 1
90 1 47 ARG HB3 1 48 MET H . . 4.420 2.930 2.435 3.865 . 0 0 "[ . 1 . 2]" 1
91 1 48 MET H 1 48 MET HB2 . . 3.960 2.360 2.207 2.460 . 0 0 "[ . 1 . 2]" 1
92 1 10 ILE H 1 11 GLY H . . 4.640 3.459 2.783 4.667 0.027 9 0 "[ . 1 . 2]" 1
93 1 10 ILE H 1 12 TRP H . . 5.500 4.696 4.417 5.168 . 0 0 "[ . 1 . 2]" 1
94 1 7 THR HA 1 8 VAL H . . 3.330 2.411 2.088 3.371 0.041 17 0 "[ . 1 . 2]" 1
95 1 7 THR HB 1 8 VAL H . . 3.790 2.905 2.194 3.900 0.110 17 0 "[ . 1 . 2]" 1
96 1 5 GLU H 1 6 CYS H . . 4.580 4.424 2.794 4.640 0.060 7 0 "[ . 1 . 2]" 1
97 1 5 GLU H 1 5 GLU QG . . 3.720 2.830 2.196 3.870 0.150 15 0 "[ . 1 . 2]" 1
98 1 4 GLU H 1 4 GLU QG . . 4.040 3.104 2.067 4.088 0.048 8 0 "[ . 1 . 2]" 1
99 1 13 SER H 1 14 GLU H . . 4.560 3.917 3.547 4.303 . 0 0 "[ . 1 . 2]" 1
100 1 13 SER HB2 1 14 GLU H . . 4.540 4.489 3.979 4.589 0.049 9 0 "[ . 1 . 2]" 1
101 1 13 SER HB3 1 14 GLU H . . 4.540 4.417 4.071 4.563 0.023 12 0 "[ . 1 . 2]" 1
102 1 14 GLU H 1 14 GLU HG3 . . 3.880 2.755 1.976 3.897 0.017 5 0 "[ . 1 . 2]" 1
103 1 24 PHE H 1 39 GLY H . . 3.410 3.338 2.961 3.466 0.056 6 0 "[ . 1 . 2]" 1
104 1 24 PHE H 1 24 PHE QD . . 3.950 3.119 2.757 3.303 . 0 0 "[ . 1 . 2]" 1
105 1 16 VAL H 1 41 TYR QD . . 4.590 3.742 3.143 4.403 . 0 0 "[ . 1 . 2]" 1
106 1 24 PHE H 1 38 GLU HA . . 5.300 4.785 4.247 5.192 . 0 0 "[ . 1 . 2]" 1
107 1 23 ARG HB3 1 24 PHE H . . 4.550 4.127 3.736 4.453 . 0 0 "[ . 1 . 2]" 1
108 1 22 ALA MB 1 24 PHE H . . 4.470 4.058 3.669 4.463 . 0 0 "[ . 1 . 2]" 1
109 1 36 VAL H 1 36 VAL MG1 . . 3.180 2.193 2.116 2.346 . 0 0 "[ . 1 . 2]" 1
110 1 36 VAL H 1 36 VAL MG2 . . 3.890 3.837 3.802 3.961 0.071 18 0 "[ . 1 . 2]" 1
111 1 16 VAL H 1 16 VAL MG1 . . 3.830 2.220 2.089 2.362 . 0 0 "[ . 1 . 2]" 1
112 1 18 GLY H 1 40 CYS HB2 . . 4.900 4.315 4.043 4.913 0.013 14 0 "[ . 1 . 2]" 1
113 1 17 LYS HG3 1 18 GLY H . . 4.570 3.393 2.925 3.670 . 0 0 "[ . 1 . 2]" 1
114 1 18 GLY H 1 41 TYR HA . . 4.590 3.805 3.344 4.202 . 0 0 "[ . 1 . 2]" 1
115 1 16 VAL MG1 1 18 GLY H . . 4.910 4.950 4.925 4.973 0.063 12 0 "[ . 1 . 2]" 1
116 1 22 ALA H 1 23 ARG H . . 5.500 4.536 4.455 4.643 . 0 0 "[ . 1 . 2]" 1
117 1 22 ALA HA 1 23 ARG H . . 3.200 2.317 2.115 2.450 . 0 0 "[ . 1 . 2]" 1
118 1 23 ARG H 1 23 ARG QD . . 5.130 4.413 2.312 5.037 . 0 0 "[ . 1 . 2]" 1
119 1 22 ALA MB 1 23 ARG H . . 3.250 2.513 2.354 3.186 . 0 0 "[ . 1 . 2]" 1
120 1 31 GLY H 1 32 ASN H . . 4.960 3.697 2.746 4.299 . 0 0 "[ . 1 . 2]" 1
121 1 32 ASN H 1 32 ASN HB2 . . 4.030 3.358 2.500 4.033 0.003 17 0 "[ . 1 . 2]" 1
122 1 32 ASN H 1 32 ASN HB3 . . 4.030 3.247 2.468 4.033 0.003 7 0 "[ . 1 . 2]" 1
123 1 17 LYS HA 1 18 GLY H . . 3.100 2.203 2.157 2.248 . 0 0 "[ . 1 . 2]" 1
124 1 19 LEU HA 1 20 CYS H . . 3.240 2.903 2.326 3.142 . 0 0 "[ . 1 . 2]" 1
125 1 20 CYS H 1 20 CYS HB2 . . 3.740 2.956 2.619 3.789 0.049 1 0 "[ . 1 . 2]" 1
126 1 20 CYS H 1 40 CYS HB2 . . 4.200 2.860 2.563 3.399 . 0 0 "[ . 1 . 2]" 1
127 1 19 LEU QB 1 20 CYS H . . 4.300 3.803 3.686 3.925 . 0 0 "[ . 1 . 2]" 1
128 1 19 LEU MD1 1 20 CYS H . . 5.500 4.844 4.049 5.546 0.046 5 0 "[ . 1 . 2]" 1
129 1 19 LEU MD2 1 20 CYS H . . 5.500 4.923 4.476 5.590 0.090 14 0 "[ . 1 . 2]" 1
130 1 40 CYS H 1 41 TYR H . . 4.390 3.291 2.858 4.070 . 0 0 "[ . 1 . 2]" 1
131 1 24 PHE QD 1 41 TYR H . . 3.400 2.997 2.240 3.459 0.059 19 0 "[ . 1 . 2]" 1
132 1 40 CYS HA 1 41 TYR H . . 3.010 2.631 2.155 2.987 . 0 0 "[ . 1 . 2]" 1
133 1 41 TYR H 1 41 TYR HB2 . . 3.920 2.474 2.306 2.649 . 0 0 "[ . 1 . 2]" 1
134 1 40 CYS HB2 1 41 TYR H . . 5.500 4.565 4.477 4.683 . 0 0 "[ . 1 . 2]" 1
135 1 41 TYR H 1 41 TYR HB3 . . 3.920 3.657 3.563 3.781 . 0 0 "[ . 1 . 2]" 1
136 1 12 TRP HD1 1 13 SER H . . 4.210 3.121 2.646 3.392 . 0 0 "[ . 1 . 2]" 1
137 1 13 SER H 1 13 SER HB2 . . 3.870 2.633 2.447 3.603 . 0 0 "[ . 1 . 2]" 1
138 1 12 TRP HB2 1 13 SER H . . 4.190 3.999 3.898 4.196 0.006 10 0 "[ . 1 . 2]" 1
139 1 11 GLY H 1 12 TRP H . . 3.310 2.785 2.635 2.904 . 0 0 "[ . 1 . 2]" 1
140 1 12 TRP H 1 12 TRP HD1 . . 4.840 4.910 4.852 4.992 0.152 18 0 "[ . 1 . 2]" 1
141 1 12 TRP H 1 12 TRP HB2 . . 3.200 2.457 2.334 2.546 . 0 0 "[ . 1 . 2]" 1
142 1 12 TRP H 1 12 TRP HB3 . . 3.200 2.504 2.451 2.608 . 0 0 "[ . 1 . 2]" 1
143 1 12 TRP HA 1 12 TRP HE3 . . 3.810 3.276 2.977 3.606 . 0 0 "[ . 1 . 2]" 1
144 1 12 TRP HB2 1 12 TRP HE3 . . 4.190 2.636 2.528 2.707 . 0 0 "[ . 1 . 2]" 1
145 1 42 THR H 1 43 GLY H . . 3.190 2.412 1.991 3.262 0.072 11 0 "[ . 1 . 2]" 1
146 1 41 TYR HA 1 43 GLY H . . 4.440 3.799 3.466 4.002 . 0 0 "[ . 1 . 2]" 1
147 1 42 THR HA 1 43 GLY H . . 3.570 3.354 3.243 3.457 . 0 0 "[ . 1 . 2]" 1
148 1 42 THR MG 1 43 GLY H . . 4.410 4.305 4.218 4.401 . 0 0 "[ . 1 . 2]" 1
149 1 32 ASN H 1 33 CYS H . . 3.180 2.387 1.987 2.966 . 0 0 "[ . 1 . 2]" 1
150 1 33 CYS H 1 33 CYS HB2 . . 3.960 3.228 2.463 3.987 0.027 13 0 "[ . 1 . 2]" 1
151 1 33 CYS H 1 33 CYS HB3 . . 3.960 3.369 2.796 3.851 . 0 0 "[ . 1 . 2]" 1
152 1 30 MET H 1 33 CYS H . . 4.580 3.495 3.218 4.073 . 0 0 "[ . 1 . 2]" 1
153 1 12 TRP HZ2 1 30 MET HA . . 4.670 3.404 2.748 4.116 . 0 0 "[ . 1 . 2]" 1
154 1 24 PHE QD 1 41 TYR HA . . 5.500 4.914 4.431 5.528 0.028 3 0 "[ . 1 . 2]" 1
155 1 24 PHE QD 1 25 THR H . . 4.220 4.158 4.062 4.247 0.027 13 0 "[ . 1 . 2]" 1
156 1 24 PHE HA 1 24 PHE QD . . 3.210 2.390 2.308 2.638 . 0 0 "[ . 1 . 2]" 1
157 1 24 PHE QD 1 40 CYS HA . . 3.420 2.426 2.123 2.629 . 0 0 "[ . 1 . 2]" 1
158 1 24 PHE QD 1 42 THR MG . . 3.990 3.020 2.223 3.498 . 0 0 "[ . 1 . 2]" 1
159 1 22 ALA MB 1 24 PHE QD . . 3.950 3.695 3.390 3.960 0.010 13 0 "[ . 1 . 2]" 1
160 1 52 ALA MB 1 54 ASN H . . 5.500 4.569 4.384 4.987 . 0 0 "[ . 1 . 2]" 1
161 1 52 ALA HA 1 54 ASN H . . 5.220 3.928 3.442 4.437 . 0 0 "[ . 1 . 2]" 1
162 1 51 CYS HA 1 54 ASN H . . 4.630 3.827 3.507 3.985 . 0 0 "[ . 1 . 2]" 1
163 1 54 ASN H 1 54 ASN HB2 . . 3.340 2.407 2.259 2.624 . 0 0 "[ . 1 . 2]" 1
164 1 53 ARG HG2 1 54 ASN H . . 4.770 3.842 2.623 4.878 0.108 16 0 "[ . 1 . 2]" 1
165 1 53 ARG HG3 1 54 ASN H . . 4.770 3.623 2.581 4.870 0.100 15 0 "[ . 1 . 2]" 1
166 1 24 PHE QE 1 41 TYR H . . 5.500 4.874 4.229 5.325 . 0 0 "[ . 1 . 2]" 1
167 1 24 PHE HA 1 24 PHE QE . . 4.720 4.652 4.583 4.702 . 0 0 "[ . 1 . 2]" 1
168 1 24 PHE QE 1 40 CYS HA . . 3.950 3.203 2.772 3.946 . 0 0 "[ . 1 . 2]" 1
169 1 24 PHE QE 1 42 THR MG . . 3.800 3.024 2.342 3.500 . 0 0 "[ . 1 . 2]" 1
170 1 22 ALA MB 1 24 PHE QE . . 3.340 2.853 2.589 3.307 . 0 0 "[ . 1 . 2]" 1
171 1 47 ARG H 1 50 GLU HA . . 5.500 5.500 5.245 5.584 0.084 2 0 "[ . 1 . 2]" 1
172 1 47 ARG H 1 50 GLU QG . . 4.100 3.254 2.768 4.111 0.011 12 0 "[ . 1 . 2]" 1
173 1 46 SER H 1 47 ARG H . . 3.250 2.614 2.389 2.749 . 0 0 "[ . 1 . 2]" 1
174 1 27 TYR QD 1 47 ARG H . . 3.850 3.547 3.245 3.771 . 0 0 "[ . 1 . 2]" 1
175 1 45 TYR HA 1 47 ARG H . . 5.500 4.014 3.794 4.312 . 0 0 "[ . 1 . 2]" 1
176 1 46 SER HB2 1 47 ARG H . . 4.420 3.741 2.844 4.231 . 0 0 "[ . 1 . 2]" 1
177 1 46 SER HB3 1 47 ARG H . . 4.420 3.836 2.774 4.351 . 0 0 "[ . 1 . 2]" 1
178 1 45 TYR HB3 1 47 ARG H . . 4.310 2.838 2.650 3.099 . 0 0 "[ . 1 . 2]" 1
179 1 27 TYR HB2 1 47 ARG H . . 4.540 3.907 3.569 4.234 . 0 0 "[ . 1 . 2]" 1
180 1 45 TYR HB2 1 47 ARG H . . 4.880 3.800 3.577 4.110 . 0 0 "[ . 1 . 2]" 1
181 1 47 ARG H 1 50 GLU QB . . 4.040 2.553 2.349 2.831 . 0 0 "[ . 1 . 2]" 1
182 1 47 ARG H 1 47 ARG HB2 . . 3.820 2.742 2.572 2.864 . 0 0 "[ . 1 . 2]" 1
183 1 47 ARG H 1 47 ARG QG . . 3.930 3.390 2.938 4.077 0.147 4 0 "[ . 1 . 2]" 1
184 1 47 ARG H 1 47 ARG HB3 . . 3.820 3.604 2.729 3.884 0.064 10 0 "[ . 1 . 2]" 1
185 1 24 PHE HZ 1 42 THR MG . . 5.310 4.732 4.035 5.316 0.006 16 0 "[ . 1 . 2]" 1
186 1 22 ALA MB 1 24 PHE HZ . . 4.130 3.145 2.652 4.136 0.006 13 0 "[ . 1 . 2]" 1
187 1 12 TRP HD1 1 30 MET HA . . 4.320 4.298 4.016 4.395 0.075 11 0 "[ . 1 . 2]" 1
188 1 12 TRP HA 1 12 TRP HD1 . . 4.400 4.105 3.827 4.237 . 0 0 "[ . 1 . 2]" 1
189 1 12 TRP HD1 1 14 GLU HA . . 4.700 3.273 2.733 3.792 . 0 0 "[ . 1 . 2]" 1
190 1 12 TRP HD1 1 30 MET QG . . 5.340 4.617 3.011 5.357 0.017 17 0 "[ . 1 . 2]" 1
191 1 12 TRP HD1 1 30 MET HB3 . . 4.710 4.396 3.757 4.750 0.040 17 0 "[ . 1 . 2]" 1
192 1 8 VAL QG 1 12 TRP HD1 . . 3.820 3.556 3.038 4.066 0.246 18 0 "[ . 1 . 2]" 1
193 1 21 LYS H 1 22 ALA H . . 3.260 2.759 2.586 2.907 . 0 0 "[ . 1 . 2]" 1
194 1 20 CYS HA 1 22 ALA H . . 4.500 4.263 4.121 4.464 . 0 0 "[ . 1 . 2]" 1
195 1 26 ARG HA 1 26 ARG HE . . 4.190 2.852 1.955 4.380 0.190 13 0 "[ . 1 . 2]" 1
196 1 26 ARG HE 1 26 ARG HG2 . . 3.700 3.069 2.429 3.745 0.045 7 0 "[ . 1 . 2]" 1
197 1 53 ARG HA 1 55 CYS H . . 5.500 5.109 4.676 5.395 . 0 0 "[ . 1 . 2]" 1
198 1 54 ASN H 1 55 CYS H . . 3.230 2.403 2.132 2.664 . 0 0 "[ . 1 . 2]" 1
199 1 52 ALA HA 1 55 CYS H . . 4.400 3.503 3.243 3.875 . 0 0 "[ . 1 . 2]" 1
200 1 45 TYR QD 1 46 SER H . . 4.060 3.907 3.620 4.086 0.026 16 0 "[ . 1 . 2]" 1
201 1 28 TYR HA 1 45 TYR QD . . 3.990 2.730 2.417 3.070 . 0 0 "[ . 1 . 2]" 1
202 1 45 TYR HA 1 45 TYR QD . . 3.680 2.758 2.462 2.944 . 0 0 "[ . 1 . 2]" 1
203 1 54 ASN HB3 1 55 CYS H . . 3.660 3.280 2.424 3.747 0.087 4 0 "[ . 1 . 2]" 1
204 1 45 TYR QD 1 50 GLU QG . . 4.070 4.037 3.726 4.106 0.036 15 0 "[ . 1 . 2]" 1
205 1 45 TYR QD 1 50 GLU QB . . 3.430 2.273 2.178 2.532 . 0 0 "[ . 1 . 2]" 1
206 1 29 CYS H 1 45 TYR QD . . 5.500 3.395 2.979 4.440 . 0 0 "[ . 1 . 2]" 1
207 1 30 MET HA 1 31 GLY H . . 3.280 2.649 2.134 3.217 . 0 0 "[ . 1 . 2]" 1
208 1 28 TYR QD 1 29 CYS H . . 4.610 4.026 3.561 4.344 . 0 0 "[ . 1 . 2]" 1
209 1 28 TYR H 1 28 TYR QD . . 3.500 2.945 2.451 3.345 . 0 0 "[ . 1 . 2]" 1
210 1 28 TYR QD 1 37 TYR H . . 4.480 3.951 3.654 4.386 . 0 0 "[ . 1 . 2]" 1
211 1 52 ALA H 1 53 ARG H . . 3.610 2.900 2.703 3.023 . 0 0 "[ . 1 . 2]" 1
212 1 53 ARG H 1 54 ASN H . . 3.500 2.587 2.317 2.800 . 0 0 "[ . 1 . 2]" 1
213 1 27 TYR HA 1 28 TYR QD . . 4.390 3.476 3.153 4.066 . 0 0 "[ . 1 . 2]" 1
214 1 28 TYR HA 1 28 TYR QD . . 3.690 3.084 2.933 3.184 . 0 0 "[ . 1 . 2]" 1
215 1 50 GLU HA 1 53 ARG H . . 4.240 3.725 3.329 3.987 . 0 0 "[ . 1 . 2]" 1
216 1 53 ARG H 1 53 ARG QD . . 5.410 3.883 1.957 4.366 . 0 0 "[ . 1 . 2]" 1
217 1 28 TYR QD 1 44 GLY HA2 . . 4.670 3.767 3.467 4.636 . 0 0 "[ . 1 . 2]" 1
218 1 28 TYR QD 1 44 GLY HA3 . . 4.670 3.445 2.987 3.800 . 0 0 "[ . 1 . 2]" 1
219 1 51 CYS H 1 52 ALA H . . 3.310 2.691 2.500 2.810 . 0 0 "[ . 1 . 2]" 1
220 1 49 GLY HA2 1 51 CYS H . . 5.500 4.578 4.290 4.879 . 0 0 "[ . 1 . 2]" 1
221 1 45 TYR HB3 1 51 CYS H . . 4.150 3.132 2.922 3.326 . 0 0 "[ . 1 . 2]" 1
222 1 50 GLU QG 1 51 CYS H . . 5.500 4.322 4.080 4.588 . 0 0 "[ . 1 . 2]" 1
223 1 50 GLU QB 1 51 CYS H . . 3.320 2.724 2.518 2.926 . 0 0 "[ . 1 . 2]" 1
224 1 51 CYS H 1 52 ALA MB . . 4.400 4.290 4.111 4.401 0.001 15 0 "[ . 1 . 2]" 1
225 1 37 TYR H 1 37 TYR QD . . 3.570 3.356 3.050 3.575 0.005 17 0 "[ . 1 . 2]" 1
226 1 37 TYR QD 1 38 GLU H . . 4.190 3.839 3.423 4.310 0.120 14 0 "[ . 1 . 2]" 1
227 1 28 TYR QD 1 37 TYR QD . . 3.800 2.348 2.227 2.548 . 0 0 "[ . 1 . 2]" 1
228 1 37 TYR QD 1 41 TYR QE . . 4.310 3.174 2.875 3.749 . 0 0 "[ . 1 . 2]" 1
229 1 28 TYR QE 1 37 TYR QD . . 4.450 4.051 3.892 4.175 . 0 0 "[ . 1 . 2]" 1
230 1 36 VAL HA 1 37 TYR QD . . 3.930 3.668 3.130 3.933 0.003 2 0 "[ . 1 . 2]" 1
231 1 37 TYR HA 1 37 TYR QD . . 3.530 3.004 2.835 3.147 . 0 0 "[ . 1 . 2]" 1
232 1 28 TYR HB2 1 37 TYR QD . . 3.650 2.735 2.486 3.067 . 0 0 "[ . 1 . 2]" 1
233 1 35 LYS QB 1 37 TYR QD . . 4.090 3.644 3.295 4.074 . 0 0 "[ . 1 . 2]" 1
234 1 28 TYR HB3 1 37 TYR QD . . 4.900 4.407 4.181 4.746 . 0 0 "[ . 1 . 2]" 1
235 1 27 TYR QD 1 28 TYR H . . 4.450 4.204 3.918 4.500 0.050 14 0 "[ . 1 . 2]" 1
236 1 27 TYR QD 1 48 MET H . . 3.730 3.505 3.149 3.746 0.016 20 0 "[ . 1 . 2]" 1
237 1 27 TYR HA 1 27 TYR QD . . 3.590 2.865 2.533 3.091 . 0 0 "[ . 1 . 2]" 1
238 1 27 TYR QD 1 47 ARG HA . . 3.150 2.654 2.373 2.943 . 0 0 "[ . 1 . 2]" 1
239 1 27 TYR QD 1 46 SER HA . . 4.280 3.853 3.244 4.256 . 0 0 "[ . 1 . 2]" 1
240 1 27 TYR QD 1 36 VAL HA . . 3.620 2.880 2.626 3.261 . 0 0 "[ . 1 . 2]" 1
241 1 25 THR HB 1 27 TYR QD . . 5.500 5.517 5.368 5.568 0.068 20 0 "[ . 1 . 2]" 1
242 1 27 TYR QD 1 45 TYR HB3 . . 5.500 4.907 4.606 5.440 . 0 0 "[ . 1 . 2]" 1
243 1 27 TYR QD 1 47 ARG HB2 . . 5.500 5.052 4.883 5.342 . 0 0 "[ . 1 . 2]" 1
244 1 27 TYR QD 1 36 VAL HB . . 3.150 2.913 2.762 3.021 . 0 0 "[ . 1 . 2]" 1
245 1 27 TYR QD 1 47 ARG QG . . 4.470 4.497 4.374 4.574 0.104 20 0 "[ . 1 . 2]" 1
246 1 27 TYR QD 1 47 ARG HB3 . . 5.500 4.964 4.778 5.161 . 0 0 "[ . 1 . 2]" 1
247 1 25 THR MG 1 27 TYR QD . . 4.300 3.959 3.722 4.116 . 0 0 "[ . 1 . 2]" 1
248 1 40 CYS H 1 41 TYR QD . . 3.950 3.825 2.522 3.999 0.049 6 0 "[ . 1 . 2]" 1
249 1 27 TYR QD 1 36 VAL H . . 4.960 3.971 3.676 4.605 . 0 0 "[ . 1 . 2]" 1
250 1 41 TYR HA 1 41 TYR QD . . 3.190 2.883 2.752 3.108 . 0 0 "[ . 1 . 2]" 1
251 1 39 GLY H 1 41 TYR QD . . 3.710 2.741 2.345 3.225 . 0 0 "[ . 1 . 2]" 1
252 1 41 TYR QD 1 42 THR H . . 4.310 4.127 3.858 4.349 0.039 12 0 "[ . 1 . 2]" 1
253 1 38 GLU H 1 41 TYR QD . . 5.500 4.056 3.449 4.948 . 0 0 "[ . 1 . 2]" 1
254 1 41 TYR H 1 41 TYR QD . . 3.670 2.715 2.338 3.354 . 0 0 "[ . 1 . 2]" 1
255 1 28 TYR QE 1 41 TYR QD . . 4.240 3.626 3.100 4.147 . 0 0 "[ . 1 . 2]" 1
256 1 38 GLU HA 1 41 TYR QD . . 4.740 3.573 2.844 4.329 . 0 0 "[ . 1 . 2]" 1
257 1 39 GLY HA3 1 41 TYR QD . . 4.590 3.264 2.650 3.849 . 0 0 "[ . 1 . 2]" 1
258 1 39 GLY HA2 1 41 TYR QD . . 4.590 4.243 3.926 4.628 0.038 16 0 "[ . 1 . 2]" 1
259 1 17 LYS HA 1 41 TYR QD . . 4.040 3.587 3.180 3.843 . 0 0 "[ . 1 . 2]" 1
260 1 15 PRO HB2 1 41 TYR QD . . 5.090 2.383 2.165 2.545 . 0 0 "[ . 1 . 2]" 1
261 1 37 TYR HB2 1 41 TYR QD . . 5.310 4.245 3.704 4.514 . 0 0 "[ . 1 . 2]" 1
262 1 45 TYR QE 1 50 GLU QB . . 5.500 3.914 3.599 4.371 . 0 0 "[ . 1 . 2]" 1
263 1 29 CYS H 1 45 TYR QE . . 4.550 3.295 2.456 4.242 . 0 0 "[ . 1 . 2]" 1
264 1 28 TYR HA 1 45 TYR QE . . 5.350 4.031 3.471 4.606 . 0 0 "[ . 1 . 2]" 1
265 1 45 TYR QE 1 51 CYS HA . . 3.800 3.297 3.164 3.489 . 0 0 "[ . 1 . 2]" 1
266 1 45 TYR QE 1 54 ASN HB2 . . 5.210 3.724 2.961 4.144 . 0 0 "[ . 1 . 2]" 1
267 1 28 TYR H 1 37 TYR QE . . 5.500 4.321 3.733 4.749 . 0 0 "[ . 1 . 2]" 1
268 1 28 TYR QD 1 37 TYR QE . . 4.360 4.000 3.702 4.155 . 0 0 "[ . 1 . 2]" 1
269 1 37 TYR HA 1 37 TYR QE . . 5.010 4.544 4.294 4.644 . 0 0 "[ . 1 . 2]" 1
270 1 28 TYR HB2 1 37 TYR QE . . 3.600 2.750 2.384 2.968 . 0 0 "[ . 1 . 2]" 1
271 1 30 MET QG 1 37 TYR QE . . 3.920 3.062 2.496 3.991 0.071 18 0 "[ . 1 . 2]" 1
272 1 30 MET ME 1 37 TYR QE . . 3.950 3.481 3.212 3.915 . 0 0 "[ . 1 . 2]" 1
273 1 35 LYS QB 1 37 TYR QE . . 3.360 2.612 2.293 3.445 0.085 18 0 "[ . 1 . 2]" 1
274 1 35 LYS HG2 1 37 TYR QE . . 5.500 3.765 2.946 5.103 . 0 0 "[ . 1 . 2]" 1
275 1 8 VAL QG 1 37 TYR QE . . 5.410 4.945 3.923 5.470 0.060 13 0 "[ . 1 . 2]" 1
276 1 37 TYR HB2 1 41 TYR QE . . 5.020 4.817 4.293 5.026 0.006 18 0 "[ . 1 . 2]" 1
277 1 16 VAL HB 1 41 TYR QE . . 5.500 5.456 5.238 5.553 0.053 14 0 "[ . 1 . 2]" 1
278 1 40 CYS H 1 41 TYR QE . . 5.500 4.734 3.884 5.249 . 0 0 "[ . 1 . 2]" 1
279 1 16 VAL H 1 41 TYR QE . . 5.500 3.772 3.195 4.109 . 0 0 "[ . 1 . 2]" 1
280 1 18 GLY H 1 41 TYR QE . . 5.500 4.835 4.508 5.509 0.009 11 0 "[ . 1 . 2]" 1
281 1 39 GLY HA2 1 41 TYR QE . . 4.140 4.143 4.006 4.198 0.058 5 0 "[ . 1 . 2]" 1
282 1 38 GLU H 1 41 TYR QE . . 4.050 3.441 2.950 4.100 0.050 14 0 "[ . 1 . 2]" 1
283 1 17 LYS H 1 41 TYR QE . . 4.290 3.486 3.191 3.694 . 0 0 "[ . 1 . 2]" 1
284 1 39 GLY HA3 1 41 TYR QE . . 4.140 2.531 2.365 2.655 . 0 0 "[ . 1 . 2]" 1
285 1 37 TYR HA 1 41 TYR QE . . 5.500 4.518 4.001 5.244 . 0 0 "[ . 1 . 2]" 1
286 1 17 LYS HA 1 41 TYR QE . . 3.820 3.200 2.853 3.769 . 0 0 "[ . 1 . 2]" 1
287 1 17 LYS QE 1 41 TYR QE . . 4.300 3.554 2.261 4.330 0.030 5 0 "[ . 1 . 2]" 1
288 1 37 TYR HB3 1 41 TYR QE . . 3.930 3.381 2.687 3.685 . 0 0 "[ . 1 . 2]" 1
289 1 17 LYS QD 1 41 TYR QE . . 4.920 4.364 2.321 4.716 . 0 0 "[ . 1 . 2]" 1
290 1 17 LYS QB 1 41 TYR QE . . 3.900 3.363 2.768 3.694 . 0 0 "[ . 1 . 2]" 1
291 1 17 LYS HG3 1 41 TYR QE . . 4.440 3.003 2.679 3.154 . 0 0 "[ . 1 . 2]" 1
292 1 49 GLY H 1 50 GLU H . . 3.680 2.734 2.466 2.962 . 0 0 "[ . 1 . 2]" 1
293 1 50 GLU H 1 52 ALA H . . 5.490 4.136 3.917 4.330 . 0 0 "[ . 1 . 2]" 1
294 1 50 GLU H 1 51 CYS H . . 3.930 2.677 2.329 2.822 . 0 0 "[ . 1 . 2]" 1
295 1 50 GLU H 1 50 GLU QG . . 3.520 2.599 2.254 3.520 . 13 0 "[ . 1 . 2]" 1
296 1 50 GLU H 1 50 GLU QB . . 3.000 2.347 2.161 2.492 . 0 0 "[ . 1 . 2]" 1
297 1 47 ARG HB2 1 50 GLU H . . 4.140 2.985 2.395 3.988 . 0 0 "[ . 1 . 2]" 1
298 1 47 ARG QG 1 50 GLU H . . 4.680 4.379 3.281 4.786 0.106 18 0 "[ . 1 . 2]" 1
299 1 17 LYS HG2 1 41 TYR QE . . 4.440 4.450 4.183 4.506 0.066 18 0 "[ . 1 . 2]" 1
300 1 45 TYR HB3 1 50 GLU H . . 5.500 4.249 3.911 4.537 . 0 0 "[ . 1 . 2]" 1
301 1 28 TYR QE 1 44 GLY H . . 4.160 3.285 3.020 3.727 . 0 0 "[ . 1 . 2]" 1
302 1 28 TYR QE 1 43 GLY H . . 5.500 4.276 3.942 4.664 . 0 0 "[ . 1 . 2]" 1
303 1 15 PRO HA 1 28 TYR QE . . 5.230 4.459 4.225 4.777 . 0 0 "[ . 1 . 2]" 1
304 1 28 TYR QE 1 41 TYR HB2 . . 3.920 3.487 2.988 3.925 0.005 9 0 "[ . 1 . 2]" 1
305 1 28 TYR QE 1 41 TYR HB3 . . 3.920 2.775 2.353 3.233 . 0 0 "[ . 1 . 2]" 1
306 1 26 ARG HG2 1 28 TYR QE . . 4.210 4.213 4.006 4.297 0.087 18 0 "[ . 1 . 2]" 1
307 1 26 ARG HG3 1 28 TYR QE . . 4.110 3.269 2.991 3.549 . 0 0 "[ . 1 . 2]" 1
308 1 15 PRO HB2 1 28 TYR QE . . 4.330 3.641 3.375 3.802 . 0 0 "[ . 1 . 2]" 1
309 1 15 PRO HB3 1 28 TYR QE . . 4.330 2.668 2.523 2.919 . 0 0 "[ . 1 . 2]" 1
310 1 25 THR HA 1 38 GLU HA . . 3.330 2.985 2.584 3.309 . 0 0 "[ . 1 . 2]" 1
311 1 38 GLU HA 1 38 GLU HG2 . . 4.030 2.779 2.472 4.172 0.142 16 0 "[ . 1 . 2]" 1
312 1 38 GLU HA 1 38 GLU HG3 . . 4.030 3.108 2.629 3.722 . 0 0 "[ . 1 . 2]" 1
313 1 25 THR MG 1 38 GLU HA . . 5.260 4.156 3.581 4.682 . 0 0 "[ . 1 . 2]" 1
314 1 29 CYS HA 1 34 CYS HA . . 3.510 2.250 1.997 2.718 . 0 0 "[ . 1 . 2]" 1
315 1 55 CYS HA 1 56 PRO HA . . 4.500 4.377 4.222 4.508 0.008 9 0 "[ . 1 . 2]" 1
316 1 53 ARG HA 1 53 ARG HG2 . . 3.930 3.296 2.323 3.876 . 0 0 "[ . 1 . 2]" 1
317 1 23 ARG HA 1 24 PHE H . . 3.340 2.185 2.095 2.246 . 0 0 "[ . 1 . 2]" 1
318 1 15 PRO HA 1 16 VAL H . . 3.510 2.426 2.284 2.555 . 0 0 "[ . 1 . 2]" 1
319 1 7 THR H 1 7 THR HB . . 4.010 3.610 2.344 3.943 . 0 0 "[ . 1 . 2]" 1
320 1 22 ALA HA 1 23 ARG HA . . 5.000 4.543 4.470 4.602 . 0 0 "[ . 1 . 2]" 1
321 1 10 ILE HA 1 12 TRP H . . 4.630 3.643 3.353 3.823 . 0 0 "[ . 1 . 2]" 1
322 1 10 ILE HA 1 10 ILE MG . . 3.240 3.263 3.259 3.267 0.027 2 0 "[ . 1 . 2]" 1
323 1 16 VAL HA 1 16 VAL MG1 . . 3.210 3.253 3.246 3.259 0.049 5 0 "[ . 1 . 2]" 1
324 1 8 VAL HA 1 9 PRO HD2 . . 3.350 2.330 2.110 2.518 . 0 0 "[ . 1 . 2]" 1
325 1 8 VAL QG 1 9 PRO HD2 . . 3.920 3.037 2.309 3.482 . 0 0 "[ . 1 . 2]" 1
326 1 17 LYS HA 1 41 TYR HA . . 4.870 3.878 2.692 4.349 . 0 0 "[ . 1 . 2]" 1
327 1 16 VAL MG1 1 17 LYS HA . . 4.800 4.459 4.388 4.555 . 0 0 "[ . 1 . 2]" 1
328 1 49 GLY H 1 49 GLY HA2 . . 2.940 2.875 2.817 2.959 0.019 5 0 "[ . 1 . 2]" 1
329 1 13 SER H 1 13 SER HB3 . . 3.870 2.972 2.559 3.650 . 0 0 "[ . 1 . 2]" 1
330 1 34 CYS H 1 34 CYS HB2 . . 3.830 2.525 2.209 3.218 . 0 0 "[ . 1 . 2]" 1
331 1 20 CYS HB2 1 22 ALA H . . 4.600 2.928 2.489 3.589 . 0 0 "[ . 1 . 2]" 1
332 1 26 ARG HG3 1 41 TYR HB2 . . 4.450 2.719 2.312 3.182 . 0 0 "[ . 1 . 2]" 1
333 1 24 PHE HB2 1 25 THR H . . 3.520 3.264 3.155 3.568 0.048 14 0 "[ . 1 . 2]" 1
334 1 40 CYS H 1 40 CYS HB3 . . 3.700 3.298 2.523 3.804 0.104 16 0 "[ . 1 . 2]" 1
335 1 24 PHE HB3 1 25 THR H . . 3.520 2.345 2.252 2.648 . 0 0 "[ . 1 . 2]" 1
336 1 18 GLY H 1 40 CYS HB3 . . 3.760 2.700 2.415 3.242 . 0 0 "[ . 1 . 2]" 1
337 1 40 CYS HB3 1 41 TYR H . . 4.520 4.314 4.093 4.509 . 0 0 "[ . 1 . 2]" 1
338 1 20 CYS HB3 1 22 ALA H . . 4.600 3.334 2.603 4.539 . 0 0 "[ . 1 . 2]" 1
339 1 20 CYS H 1 20 CYS HB3 . . 3.740 3.396 2.544 3.786 0.046 3 0 "[ . 1 . 2]" 1
340 1 47 ARG HA 1 47 ARG HD2 . . 4.860 4.194 2.403 4.875 0.015 13 0 "[ . 1 . 2]" 1
341 1 47 ARG HA 1 48 MET HA . . 5.030 4.404 4.362 4.474 . 0 0 "[ . 1 . 2]" 1
342 1 27 TYR QD 1 48 MET HA . . 3.840 3.506 3.014 3.847 0.007 14 0 "[ . 1 . 2]" 1
343 1 48 MET HA 1 48 MET HG2 . . 3.860 3.328 2.797 3.811 . 0 0 "[ . 1 . 2]" 1
344 1 48 MET HA 1 48 MET HG3 . . 3.860 2.638 2.278 3.116 . 0 0 "[ . 1 . 2]" 1
345 1 48 MET HA 1 48 MET ME . . 5.350 3.803 3.423 4.198 . 0 0 "[ . 1 . 2]" 1
346 1 48 MET HA 1 51 CYS H . . 4.150 3.625 3.252 4.035 . 0 0 "[ . 1 . 2]" 1
347 1 14 GLU HA 1 15 PRO HD2 . . 3.230 2.478 2.409 2.595 . 0 0 "[ . 1 . 2]" 1
348 1 29 CYS H 1 29 CYS HB2 . . 3.470 2.673 2.190 3.284 . 0 0 "[ . 1 . 2]" 1
349 1 45 TYR HB3 1 50 GLU QB . . 3.390 2.227 2.067 2.481 . 0 0 "[ . 1 . 2]" 1
350 1 51 CYS HB2 1 52 ALA H . . 4.240 3.836 3.547 4.022 . 0 0 "[ . 1 . 2]" 1
351 1 26 ARG HA 1 26 ARG HD2 . . 3.890 3.264 2.160 3.990 0.100 15 0 "[ . 1 . 2]" 1
352 1 47 ARG HA 1 47 ARG HD3 . . 4.860 3.935 2.170 4.817 . 0 0 "[ . 1 . 2]" 1
353 1 45 TYR HB3 1 50 GLU QG . . 5.500 3.928 3.638 4.307 . 0 0 "[ . 1 . 2]" 1
354 1 23 ARG QD 1 38 GLU QB . . 5.000 4.034 2.686 5.025 0.025 15 0 "[ . 1 . 2]" 1
355 1 23 ARG HA 1 23 ARG QD . . 4.860 3.993 2.253 4.496 . 0 0 "[ . 1 . 2]" 1
356 1 53 ARG HA 1 53 ARG QD . . 5.130 4.146 2.277 4.546 . 0 0 "[ . 1 . 2]" 1
357 1 50 GLU HA 1 53 ARG QD . . 3.630 2.844 2.177 3.666 0.036 17 0 "[ . 1 . 2]" 1
358 1 26 ARG HA 1 26 ARG HD3 . . 3.890 3.016 2.387 3.890 . 0 0 "[ . 1 . 2]" 1
359 1 12 TRP HB3 1 13 SER H . . 4.190 3.751 3.577 4.029 . 0 0 "[ . 1 . 2]" 1
360 1 6 CYS QB 1 33 CYS HB3 . . 4.390 3.343 2.400 4.141 . 0 0 "[ . 1 . 2]" 1
361 1 8 VAL QG 1 12 TRP HB3 . . 3.610 2.992 2.493 3.482 . 0 0 "[ . 1 . 2]" 1
362 1 54 ASN H 1 54 ASN HB3 . . 4.000 3.501 2.732 3.785 . 0 0 "[ . 1 . 2]" 1
363 1 8 VAL HA 1 9 PRO HD3 . . 3.350 2.633 2.460 2.900 . 0 0 "[ . 1 . 2]" 1
364 1 8 VAL QG 1 9 PRO HD3 . . 3.920 3.819 3.468 4.172 0.252 12 0 "[ . 1 . 2]" 1
365 1 29 CYS H 1 29 CYS HB3 . . 3.470 2.823 2.459 3.571 0.101 13 0 "[ . 1 . 2]" 1
366 1 14 GLU HA 1 15 PRO HD3 . . 3.230 2.446 2.377 2.521 . 0 0 "[ . 1 . 2]" 1
367 1 15 PRO HD3 1 30 MET ME . . 4.220 3.653 2.815 4.081 . 0 0 "[ . 1 . 2]" 1
368 1 6 CYS H 1 6 CYS QB . . 2.900 2.507 2.212 2.948 0.048 19 0 "[ . 1 . 2]" 1
369 1 5 GLU HA 1 6 CYS QB . . 4.380 4.150 3.796 4.476 0.096 11 0 "[ . 1 . 2]" 1
370 1 6 CYS QB 1 33 CYS HB2 . . 4.390 3.104 2.239 4.228 . 0 0 "[ . 1 . 2]" 1
371 1 28 TYR HB3 1 30 MET ME . . 5.130 4.663 3.858 5.055 . 0 0 "[ . 1 . 2]" 1
372 1 28 TYR H 1 28 TYR HB3 . . 3.830 3.734 3.631 3.851 0.021 18 0 "[ . 1 . 2]" 1
373 1 28 TYR HB3 1 37 TYR QE . . 4.640 3.980 3.742 4.152 . 0 0 "[ . 1 . 2]" 1
374 1 22 ALA H 1 40 CYS HB2 . . 5.100 4.140 3.387 4.871 . 0 0 "[ . 1 . 2]" 1
375 1 28 TYR HB2 1 30 MET ME . . 4.980 4.789 4.469 4.999 0.019 5 0 "[ . 1 . 2]" 1
376 1 51 CYS HA 1 54 ASN HB2 . . 3.920 3.458 2.916 3.972 0.052 14 0 "[ . 1 . 2]" 1
377 1 55 CYS H 1 55 CYS HB2 . . 3.810 2.199 2.081 2.440 . 0 0 "[ . 1 . 2]" 1
378 1 52 ALA HA 1 55 CYS HB2 . . 4.140 3.120 2.223 3.825 . 0 0 "[ . 1 . 2]" 1
379 1 55 CYS H 1 55 CYS HB3 . . 3.810 3.454 3.302 3.592 . 0 0 "[ . 1 . 2]" 1
380 1 52 ALA HA 1 55 CYS HB3 . . 4.140 4.107 3.573 4.227 0.087 14 0 "[ . 1 . 2]" 1
381 1 28 TYR HA 1 45 TYR HB2 . . 4.150 4.198 4.131 4.265 0.115 14 0 "[ . 1 . 2]" 1
382 1 27 TYR H 1 27 TYR HB3 . . 4.170 3.802 3.737 3.855 . 0 0 "[ . 1 . 2]" 1
383 1 45 TYR HB2 1 51 CYS H . . 4.320 3.588 3.340 3.758 . 0 0 "[ . 1 . 2]" 1
384 1 14 GLU H 1 14 GLU HG2 . . 3.880 2.845 1.992 3.709 . 0 0 "[ . 1 . 2]" 1
385 1 26 ARG HG3 1 41 TYR HB3 . . 4.450 2.755 2.315 3.790 . 0 0 "[ . 1 . 2]" 1
386 1 4 GLU QG 1 5 GLU H . . 4.790 3.864 2.134 4.823 0.033 7 0 "[ . 1 . 2]" 1
387 1 48 MET HG2 1 49 GLY H . . 5.500 4.523 3.996 5.147 . 0 0 "[ . 1 . 2]" 1
388 1 49 GLY H 1 50 GLU QG . . 5.500 4.606 4.162 5.528 0.028 19 0 "[ . 1 . 2]" 1
389 1 50 GLU HA 1 50 GLU QG . . 3.350 2.794 2.227 3.060 . 0 0 "[ . 1 . 2]" 1
390 1 25 THR HA 1 38 GLU HG2 . . 5.500 3.126 2.414 4.923 . 0 0 "[ . 1 . 2]" 1
391 1 36 VAL MG1 1 38 GLU HG2 . . 4.460 4.395 4.088 4.522 0.062 10 0 "[ . 1 . 2]" 1
392 1 25 THR HA 1 38 GLU HG3 . . 5.500 3.902 2.683 4.914 . 0 0 "[ . 1 . 2]" 1
393 1 30 MET HA 1 30 MET QG . . 3.940 2.777 2.304 3.115 . 0 0 "[ . 1 . 2]" 1
394 1 27 TYR QD 1 48 MET ME . . 3.270 2.617 2.370 3.154 . 0 0 "[ . 1 . 2]" 1
395 1 35 LYS HA 1 48 MET ME . . 4.940 3.955 2.347 4.963 0.023 6 0 "[ . 1 . 2]" 1
396 1 48 MET HB2 1 48 MET ME . . 3.510 2.492 2.233 3.560 0.050 5 0 "[ . 1 . 2]" 1
397 1 37 TYR HB2 1 38 GLU H . . 5.170 4.240 2.599 4.553 . 0 0 "[ . 1 . 2]" 1
398 1 37 TYR H 1 37 TYR HB2 . . 3.420 2.594 2.367 2.670 . 0 0 "[ . 1 . 2]" 1
399 1 28 TYR QD 1 37 TYR HB2 . . 3.770 2.490 2.272 3.238 . 0 0 "[ . 1 . 2]" 1
400 1 28 TYR QE 1 37 TYR HB2 . . 3.830 2.721 2.499 3.536 . 0 0 "[ . 1 . 2]" 1
401 1 12 TRP HE3 1 30 MET ME . . 5.500 5.501 5.166 5.551 0.051 18 0 "[ . 1 . 2]" 1
402 1 12 TRP HD1 1 30 MET ME . . 3.840 2.201 2.097 2.312 . 0 0 "[ . 1 . 2]" 1
403 1 14 GLU HA 1 30 MET ME . . 3.800 2.534 2.051 3.128 . 0 0 "[ . 1 . 2]" 1
404 1 15 PRO HD2 1 30 MET ME . . 4.220 3.397 2.902 3.826 . 0 0 "[ . 1 . 2]" 1
405 1 8 VAL QG 1 30 MET ME . . 3.960 2.122 1.904 2.815 . 0 0 "[ . 1 . 2]" 1
406 1 8 VAL H 1 8 VAL HB . . 3.930 3.513 2.766 3.883 . 0 0 "[ . 1 . 2]" 1
407 1 38 GLU H 1 38 GLU QB . . 3.600 2.708 2.417 3.491 . 0 0 "[ . 1 . 2]" 1
408 1 25 THR HA 1 38 GLU QB . . 5.500 4.203 2.584 4.636 . 0 0 "[ . 1 . 2]" 1
409 1 37 TYR HA 1 38 GLU QB . . 4.550 4.323 4.171 4.576 0.026 14 0 "[ . 1 . 2]" 1
410 1 36 VAL MG1 1 38 GLU QB . . 5.270 4.687 4.166 5.078 . 0 0 "[ . 1 . 2]" 1
411 1 16 VAL HB 1 17 LYS H . . 4.090 4.125 4.096 4.163 0.073 12 0 "[ . 1 . 2]" 1
412 1 16 VAL H 1 16 VAL HB . . 3.320 2.926 2.641 3.187 . 0 0 "[ . 1 . 2]" 1
413 1 15 PRO HA 1 16 VAL HB . . 5.370 4.340 4.211 4.458 . 0 0 "[ . 1 . 2]" 1
414 1 47 ARG HB2 1 49 GLY H . . 4.310 3.662 3.029 4.411 0.101 4 0 "[ . 1 . 2]" 1
415 1 47 ARG HB2 1 48 MET H . . 4.420 3.938 3.570 4.319 . 0 0 "[ . 1 . 2]" 1
416 1 10 ILE HB 1 11 GLY H . . 4.250 4.120 4.037 4.233 . 0 0 "[ . 1 . 2]" 1
417 1 10 ILE H 1 10 ILE HB . . 2.990 2.478 2.443 2.527 . 0 0 "[ . 1 . 2]" 1
418 1 35 LYS HA 1 36 VAL HB . . 4.510 4.432 4.048 4.539 0.029 5 0 "[ . 1 . 2]" 1
419 1 36 VAL H 1 36 VAL HB . . 3.100 2.613 2.513 3.065 . 0 0 "[ . 1 . 2]" 1
420 1 30 MET H 1 30 MET HB3 . . 4.010 3.737 3.634 3.952 . 0 0 "[ . 1 . 2]" 1
421 1 9 PRO HG2 1 12 TRP HE3 . . 4.510 3.221 2.476 3.726 . 0 0 "[ . 1 . 2]" 1
422 1 26 ARG HG2 1 27 TYR H . . 4.950 4.910 4.830 4.976 0.026 14 0 "[ . 1 . 2]" 1
423 1 26 ARG H 1 26 ARG HG2 . . 3.820 3.139 2.893 3.310 . 0 0 "[ . 1 . 2]" 1
424 1 26 ARG HA 1 26 ARG HG2 . . 3.330 3.239 3.131 3.354 0.024 14 0 "[ . 1 . 2]" 1
425 1 23 ARG HB2 1 24 PHE H . . 4.550 4.310 3.690 4.530 . 0 0 "[ . 1 . 2]" 1
426 1 26 ARG HA 1 26 ARG HG3 . . 4.040 3.806 3.689 3.899 . 0 0 "[ . 1 . 2]" 1
427 1 26 ARG HE 1 26 ARG HG3 . . 3.840 3.282 2.462 3.929 0.089 10 0 "[ . 1 . 2]" 1
428 1 17 LYS QD 1 20 CYS H . . 4.570 4.632 4.569 4.672 0.102 5 0 "[ . 1 . 2]" 1
429 1 17 LYS QD 1 19 LEU HA . . 3.650 2.937 2.609 3.536 . 0 0 "[ . 1 . 2]" 1
430 1 19 LEU HA 1 19 LEU HG . . 4.010 3.125 2.282 3.750 . 0 0 "[ . 1 . 2]" 1
431 1 53 ARG HA 1 53 ARG HG3 . . 3.930 3.553 2.560 3.860 . 0 0 "[ . 1 . 2]" 1
432 1 10 ILE HA 1 10 ILE HG12 . . 3.930 3.480 3.120 3.786 . 0 0 "[ . 1 . 2]" 1
433 1 48 MET HB3 1 49 GLY H . . 3.140 2.830 2.463 3.180 0.040 5 0 "[ . 1 . 2]" 1
434 1 27 TYR QD 1 48 MET HB3 . . 5.440 4.873 4.156 5.167 . 0 0 "[ . 1 . 2]" 1
435 1 47 ARG QG 1 48 MET H . . 4.690 3.692 2.338 4.369 . 0 0 "[ . 1 . 2]" 1
436 1 9 PRO HG3 1 12 TRP HE3 . . 4.510 3.916 3.409 4.519 0.009 19 0 "[ . 1 . 2]" 1
437 1 26 ARG H 1 26 ARG HB2 . . 4.110 2.651 2.555 2.885 . 0 0 "[ . 1 . 2]" 1
438 1 19 LEU H 1 19 LEU QB . . 3.610 3.293 3.197 3.436 . 0 0 "[ . 1 . 2]" 1
439 1 17 LYS QB 1 17 LYS QE . . 4.250 2.486 2.064 3.709 . 0 0 "[ . 1 . 2]" 1
440 1 17 LYS QB 1 18 GLY H . . 3.700 3.637 3.585 3.715 0.015 6 0 "[ . 1 . 2]" 1
441 1 26 ARG H 1 26 ARG HB3 . . 4.110 3.806 3.744 3.923 . 0 0 "[ . 1 . 2]" 1
442 1 23 ARG H 1 23 ARG HG3 . . 4.020 3.135 2.358 4.070 0.050 6 0 "[ . 1 . 2]" 1
443 1 23 ARG HA 1 23 ARG HG3 . . 3.850 3.416 2.504 3.878 0.028 10 0 "[ . 1 . 2]" 1
444 1 47 ARG HB3 1 49 GLY H . . 4.310 2.697 2.354 3.199 . 0 0 "[ . 1 . 2]" 1
445 1 47 ARG HB3 1 50 GLU H . . 4.140 3.110 2.048 3.894 . 0 0 "[ . 1 . 2]" 1
446 1 21 LYS HA 1 21 LYS HG2 . . 4.020 3.218 2.365 3.836 . 0 0 "[ . 1 . 2]" 1
447 1 17 LYS HG2 1 19 LEU H . . 3.900 1.971 1.793 2.191 . 0 0 "[ . 1 . 2]" 1
448 1 35 LYS HA 1 35 LYS HG2 . . 3.950 3.000 2.381 3.645 . 0 0 "[ . 1 . 2]" 1
449 1 23 ARG H 1 23 ARG HG2 . . 4.020 3.497 2.485 4.112 0.092 15 0 "[ . 1 . 2]" 1
450 1 23 ARG HA 1 23 ARG HG2 . . 3.850 3.034 2.402 3.878 0.028 5 0 "[ . 1 . 2]" 1
451 1 21 LYS H 1 21 LYS HG3 . . 4.160 3.121 2.277 3.806 . 0 0 "[ . 1 . 2]" 1
452 1 21 LYS HA 1 21 LYS HG3 . . 4.020 3.407 2.319 3.907 . 0 0 "[ . 1 . 2]" 1
453 1 27 TYR QD 1 48 MET HB2 . . 3.760 3.446 2.520 3.776 0.016 4 0 "[ . 1 . 2]" 1
454 1 52 ALA MB 1 53 ARG H . . 3.570 2.977 2.622 3.290 . 0 0 "[ . 1 . 2]" 1
455 1 10 ILE HA 1 10 ILE HG13 . . 3.930 2.750 2.307 3.195 . 0 0 "[ . 1 . 2]" 1
456 1 49 GLY HA2 1 52 ALA MB . . 3.110 2.568 2.347 2.893 . 0 0 "[ . 1 . 2]" 1
457 1 35 LYS HA 1 35 LYS HG3 . . 3.950 2.633 2.386 3.812 . 0 0 "[ . 1 . 2]" 1
458 1 35 LYS HG3 1 37 TYR QE . . 5.500 4.707 2.174 5.489 . 0 0 "[ . 1 . 2]" 1
459 1 7 THR MG 1 8 VAL H . . 3.930 3.551 2.387 3.993 0.063 19 0 "[ . 1 . 2]" 1
460 1 7 THR HA 1 7 THR MG . . 3.450 2.430 2.218 3.275 . 0 0 "[ . 1 . 2]" 1
461 1 5 GLU QG 1 7 THR MG . . 5.250 3.692 2.299 5.268 0.018 10 0 "[ . 1 . 2]" 1
462 1 41 TYR HA 1 42 THR MG . . 4.510 3.913 3.584 4.506 . 0 0 "[ . 1 . 2]" 1
463 1 25 THR HA 1 25 THR MG . . 3.180 2.305 2.256 2.351 . 0 0 "[ . 1 . 2]" 1
464 1 25 THR MG 1 38 GLU HG2 . . 4.100 2.762 2.499 3.881 . 0 0 "[ . 1 . 2]" 1
465 1 25 THR MG 1 38 GLU HG3 . . 4.100 3.295 2.659 4.038 . 0 0 "[ . 1 . 2]" 1
466 1 25 THR MG 1 38 GLU QB . . 4.420 4.319 2.490 4.447 0.027 15 0 "[ . 1 . 2]" 1
467 1 10 ILE MG 1 11 GLY HA3 . . 4.690 3.764 3.629 4.013 . 0 0 "[ . 1 . 2]" 1
468 1 16 VAL HA 1 16 VAL MG2 . . 3.510 2.287 2.268 2.328 . 0 0 "[ . 1 . 2]" 1
469 1 10 ILE H 1 10 ILE MG . . 3.480 2.097 2.036 2.173 . 0 0 "[ . 1 . 2]" 1
470 1 10 ILE MG 1 11 GLY HA2 . . 4.690 3.999 3.583 4.704 0.014 17 0 "[ . 1 . 2]" 1
471 1 16 VAL MG2 1 17 LYS HA . . 5.050 4.284 4.181 4.331 . 0 0 "[ . 1 . 2]" 1
472 1 8 VAL QG 1 12 TRP H . . 5.200 4.382 3.873 4.706 . 0 0 "[ . 1 . 2]" 1
473 1 8 VAL H 1 8 VAL QG . . 3.080 2.516 2.254 2.948 . 0 0 "[ . 1 . 2]" 1
474 1 8 VAL QG 1 12 TRP HE3 . . 4.750 4.033 3.273 4.877 0.127 19 0 "[ . 1 . 2]" 1
475 1 8 VAL HA 1 8 VAL QG . . 2.800 2.191 2.094 2.279 . 0 0 "[ . 1 . 2]" 1
476 1 7 THR HB 1 8 VAL QG . . 4.940 4.471 3.865 5.285 0.345 17 0 "[ . 1 . 2]" 1
477 1 10 ILE HA 1 10 ILE MD . . 4.170 2.931 2.135 3.709 . 0 0 "[ . 1 . 2]" 1
478 1 8 VAL QG 1 12 TRP HB2 . . 3.610 3.288 2.779 3.740 0.130 19 0 "[ . 1 . 2]" 1
479 1 8 VAL QG 1 30 MET QG . . 4.290 3.158 2.367 3.678 . 0 0 "[ . 1 . 2]" 1
480 1 8 VAL QG 1 30 MET HB3 . . 3.400 2.155 2.010 2.777 . 0 0 "[ . 1 . 2]" 1
481 1 10 ILE HB 1 10 ILE MD . . 3.710 2.382 2.341 2.425 . 0 0 "[ . 1 . 2]" 1
482 1 7 THR HA 1 8 VAL QG . . 3.970 3.384 3.110 3.923 . 0 0 "[ . 1 . 2]" 1
483 1 19 LEU HA 1 19 LEU MD1 . . 4.280 2.912 2.120 3.912 . 0 0 "[ . 1 . 2]" 1
484 1 19 LEU H 1 19 LEU MD1 . . 5.470 3.291 2.321 4.449 . 0 0 "[ . 1 . 2]" 1
485 1 15 PRO HA 1 16 VAL MG1 . . 4.620 4.016 3.726 4.175 . 0 0 "[ . 1 . 2]" 1
486 1 16 VAL MG1 1 17 LYS H . . 3.940 3.843 3.665 3.949 0.009 12 0 "[ . 1 . 2]" 1
487 1 19 LEU HA 1 19 LEU MD2 . . 4.280 2.917 2.169 3.690 . 0 0 "[ . 1 . 2]" 1
488 1 22 ALA H 1 22 ALA MB . . 3.060 2.381 2.218 2.525 . 0 0 "[ . 1 . 2]" 1
489 1 22 ALA MB 1 40 CYS HA . . 4.950 4.490 3.782 4.952 0.002 4 0 "[ . 1 . 2]" 1
490 1 36 VAL MG1 1 48 MET ME . . 5.500 4.015 3.275 4.565 . 0 0 "[ . 1 . 2]" 1
491 1 26 ARG H 1 36 VAL MG1 . . 5.500 5.535 5.515 5.567 0.067 16 0 "[ . 1 . 2]" 1
492 1 27 TYR QD 1 36 VAL MG1 . . 4.390 4.408 4.311 4.437 0.047 13 0 "[ . 1 . 2]" 1
493 1 35 LYS HA 1 36 VAL MG1 . . 4.520 3.980 3.737 4.165 . 0 0 "[ . 1 . 2]" 1
494 1 36 VAL MG1 1 37 TYR HA . . 5.240 3.889 3.748 4.004 . 0 0 "[ . 1 . 2]" 1
495 1 36 VAL MG1 1 38 GLU HG3 . . 4.460 3.295 2.876 3.922 . 0 0 "[ . 1 . 2]" 1
496 1 25 THR MG 1 36 VAL MG1 . . 4.060 3.820 3.694 3.946 . 0 0 "[ . 1 . 2]" 1
497 1 27 TYR QD 1 36 VAL MG2 . . 3.350 3.236 2.820 3.339 . 0 0 "[ . 1 . 2]" 1
498 1 27 TYR HA 1 36 VAL MG2 . . 5.200 3.709 3.320 3.897 . 0 0 "[ . 1 . 2]" 1
499 1 25 THR HA 1 36 VAL MG2 . . 4.750 3.569 3.346 3.882 . 0 0 "[ . 1 . 2]" 1
500 1 35 LYS HA 1 36 VAL MG2 . . 5.500 5.471 5.308 5.514 0.014 16 0 "[ . 1 . 2]" 1
501 1 36 VAL HA 1 36 VAL MG2 . . 3.250 2.292 2.203 2.317 . 0 0 "[ . 1 . 2]" 1
502 1 36 VAL MG2 1 37 TYR HA . . 5.500 3.880 3.734 4.285 . 0 0 "[ . 1 . 2]" 1
503 1 36 VAL MG2 1 38 GLU HG2 . . 4.730 3.309 2.995 4.161 . 0 0 "[ . 1 . 2]" 1
504 1 36 VAL MG2 1 38 GLU HG3 . . 4.730 2.672 2.217 3.627 . 0 0 "[ . 1 . 2]" 1
505 1 36 VAL MG2 1 48 MET ME . . 4.290 4.100 3.570 4.306 0.016 13 0 "[ . 1 . 2]" 1
506 1 25 THR MG 1 36 VAL MG2 . . 3.190 2.023 1.975 2.086 . 0 0 "[ . 1 . 2]" 1
507 1 25 THR HB 1 36 VAL MG2 . . 5.500 4.358 4.256 4.454 . 0 0 "[ . 1 . 2]" 1
508 1 17 LYS HG2 1 18 GLY H . . 4.570 2.537 2.364 2.934 . 0 0 "[ . 1 . 2]" 1
509 1 6 CYS QB 1 7 THR H . . 4.840 3.645 2.622 4.018 . 0 0 "[ . 1 . 2]" 1
510 1 24 PHE QE 1 40 CYS HB3 . . 5.500 5.093 4.833 5.397 . 0 0 "[ . 1 . 2]" 1
511 1 12 TRP HB3 1 12 TRP HE3 . . 4.190 4.166 4.074 4.206 0.016 6 0 "[ . 1 . 2]" 1
512 1 7 THR H 1 7 THR MG . . 3.740 2.874 2.305 3.730 . 0 0 "[ . 1 . 2]" 1
513 1 17 LYS QD 1 19 LEU H . . 3.980 3.002 2.786 3.632 . 0 0 "[ . 1 . 2]" 1
514 1 26 ARG H 1 26 ARG HD3 . . 5.500 4.868 4.142 5.185 . 0 0 "[ . 1 . 2]" 1
515 1 26 ARG H 1 26 ARG HD2 . . 5.500 4.974 3.900 5.544 0.044 3 0 "[ . 1 . 2]" 1
516 1 10 ILE H 1 10 ILE HG13 . . 4.810 4.487 4.394 4.585 . 0 0 "[ . 1 . 2]" 1
517 1 10 ILE H 1 10 ILE HG12 . . 4.810 4.604 4.553 4.671 . 0 0 "[ . 1 . 2]" 1
518 1 15 PRO HB3 1 41 TYR QD . . 5.090 3.954 3.733 4.120 . 0 0 "[ . 1 . 2]" 1
519 1 27 TYR HB2 1 45 TYR HB3 . . 4.340 3.778 3.349 4.338 . 0 0 "[ . 1 . 2]" 1
520 1 30 MET HB3 1 30 MET ME . . 3.630 2.427 2.213 3.419 . 0 0 "[ . 1 . 2]" 1
521 1 30 MET HA 1 30 MET ME . . 4.550 3.203 2.160 4.354 . 0 0 "[ . 1 . 2]" 1
522 1 45 TYR QE 1 54 ASN HB3 . . 5.500 4.294 3.343 5.068 . 0 0 "[ . 1 . 2]" 1
523 1 3 LYS H 1 3 LYS QB . . 3.540 2.691 2.275 3.266 . 0 0 "[ . 1 . 2]" 1
524 1 3 LYS H 1 3 LYS QG . . 4.790 3.234 1.977 4.177 . 0 0 "[ . 1 . 2]" 1
525 1 4 GLU QB 1 5 GLU H . . 4.190 3.477 2.391 4.082 . 0 0 "[ . 1 . 2]" 1
526 1 5 GLU QB 1 6 CYS H . . 3.340 2.649 2.250 3.490 0.150 18 0 "[ . 1 . 2]" 1
527 1 5 GLU QB 1 6 CYS HA . . 5.340 4.508 3.909 5.086 . 0 0 "[ . 1 . 2]" 1
528 1 5 GLU QB 1 7 THR MG . . 4.090 3.549 2.302 4.119 0.029 19 0 "[ . 1 . 2]" 1
529 1 6 CYS QB 1 33 CYS QB . . 3.780 2.715 2.189 3.459 . 0 0 "[ . 1 . 2]" 1
530 1 8 VAL H 1 9 PRO QD . . 5.130 3.941 2.694 4.453 . 0 0 "[ . 1 . 2]" 1
531 1 8 VAL HA 1 9 PRO QD . . 2.790 2.155 2.051 2.252 . 0 0 "[ . 1 . 2]" 1
532 1 8 VAL HB 1 9 PRO QD . . 4.410 3.153 2.109 4.460 0.050 11 0 "[ . 1 . 2]" 1
533 1 8 VAL QG 1 9 PRO QD . . 3.260 2.921 2.277 3.317 0.057 12 0 "[ . 1 . 2]" 1
534 1 9 PRO QB 1 10 ILE H . . 3.740 2.748 2.541 3.038 . 0 0 "[ . 1 . 2]" 1
535 1 9 PRO QG 1 12 TRP H . . 4.650 3.475 2.859 4.478 . 0 0 "[ . 1 . 2]" 1
536 1 9 PRO QG 1 12 TRP QB . . 3.580 2.779 2.303 3.419 . 0 0 "[ . 1 . 2]" 1
537 1 9 PRO QG 1 12 TRP HE3 . . 3.780 3.074 2.422 3.492 . 0 0 "[ . 1 . 2]" 1
538 1 9 PRO QG 1 12 TRP HZ3 . . 5.280 4.670 3.635 5.306 0.026 5 0 "[ . 1 . 2]" 1
539 1 9 PRO QD 1 12 TRP HE3 . . 4.840 2.951 2.438 3.659 . 0 0 "[ . 1 . 2]" 1
540 1 10 ILE H 1 10 ILE QG . . 4.180 4.047 3.987 4.122 . 0 0 "[ . 1 . 2]" 1
541 1 10 ILE HA 1 10 ILE QG . . 3.440 2.646 2.250 3.035 . 0 0 "[ . 1 . 2]" 1
542 1 10 ILE QG 1 10 ILE MG . . 3.060 2.201 2.084 2.327 . 0 0 "[ . 1 . 2]" 1
543 1 10 ILE MG 1 11 GLY QA . . 3.840 3.419 3.221 3.801 . 0 0 "[ . 1 . 2]" 1
544 1 10 ILE QG 1 11 GLY QA . . 3.840 3.671 3.190 3.897 0.057 5 0 "[ . 1 . 2]" 1
545 1 11 GLY H 1 12 TRP QB . . 5.340 4.399 4.324 4.461 . 0 0 "[ . 1 . 2]" 1
546 1 12 TRP QB 1 12 TRP HE3 . . 3.400 2.609 2.505 2.676 . 0 0 "[ . 1 . 2]" 1
547 1 12 TRP QB 1 30 MET ME . . 4.430 3.191 2.743 3.613 . 0 0 "[ . 1 . 2]" 1
548 1 12 TRP HD1 1 15 PRO QD . . 5.150 4.770 4.210 5.159 0.009 13 0 "[ . 1 . 2]" 1
549 1 13 SER H 1 13 SER QB . . 3.240 2.382 2.279 2.714 . 0 0 "[ . 1 . 2]" 1
550 1 14 GLU H 1 14 GLU QB . . 3.220 2.761 2.428 3.108 . 0 0 "[ . 1 . 2]" 1
551 1 14 GLU H 1 14 GLU QG . . 3.290 2.200 1.964 3.099 . 0 0 "[ . 1 . 2]" 1
552 1 14 GLU HA 1 15 PRO QD . . 2.740 2.192 2.161 2.249 . 0 0 "[ . 1 . 2]" 1
553 1 14 GLU QB 1 15 PRO QD . . 3.110 2.162 2.066 2.263 . 0 0 "[ . 1 . 2]" 1
554 1 14 GLU QB 1 30 MET ME . . 3.410 2.502 2.154 3.465 0.055 6 0 "[ . 1 . 2]" 1
555 1 14 GLU QB 1 37 TYR QE . . 4.640 3.735 3.285 4.538 . 0 0 "[ . 1 . 2]" 1
556 1 14 GLU QG 1 30 MET ME . . 4.030 3.798 2.076 4.071 0.041 3 0 "[ . 1 . 2]" 1
557 1 15 PRO QB 1 16 VAL H . . 3.160 2.511 2.288 2.891 . 0 0 "[ . 1 . 2]" 1
558 1 15 PRO QB 1 28 TYR QD . . 4.490 3.579 3.311 3.817 . 0 0 "[ . 1 . 2]" 1
559 1 15 PRO QB 1 28 TYR QE . . 3.690 2.602 2.476 2.754 . 0 0 "[ . 1 . 2]" 1
560 1 15 PRO QB 1 37 TYR QD . . 5.340 4.717 4.416 5.027 . 0 0 "[ . 1 . 2]" 1
561 1 15 PRO QB 1 37 TYR QE . . 5.340 4.955 4.722 5.343 0.003 18 0 "[ . 1 . 2]" 1
562 1 15 PRO QB 1 41 TYR QD . . 4.230 2.364 2.154 2.522 . 0 0 "[ . 1 . 2]" 1
563 1 15 PRO QB 1 41 TYR QE . . 3.170 2.918 2.430 3.214 0.044 14 0 "[ . 1 . 2]" 1
564 1 15 PRO QG 1 28 TYR QD . . 3.910 3.238 3.093 3.570 . 0 0 "[ . 1 . 2]" 1
565 1 15 PRO QG 1 28 TYR QE . . 5.350 3.195 2.984 3.515 . 0 0 "[ . 1 . 2]" 1
566 1 15 PRO QG 1 37 TYR QD . . 4.690 3.148 2.917 3.420 . 0 0 "[ . 1 . 2]" 1
567 1 15 PRO QG 1 37 TYR QE . . 3.980 3.138 2.850 3.494 . 0 0 "[ . 1 . 2]" 1
568 1 15 PRO QG 1 41 TYR QE . . 4.070 2.665 2.447 3.073 . 0 0 "[ . 1 . 2]" 1
569 1 15 PRO QD 1 28 TYR HB2 . . 4.550 4.027 3.703 4.555 0.005 18 0 "[ . 1 . 2]" 1
570 1 15 PRO QD 1 30 MET ME . . 3.460 3.121 2.547 3.496 0.036 13 0 "[ . 1 . 2]" 1
571 1 15 PRO QD 1 37 TYR QD . . 5.210 4.196 3.890 4.618 . 0 0 "[ . 1 . 2]" 1
572 1 15 PRO QD 1 37 TYR QE . . 3.840 3.186 2.888 3.656 . 0 0 "[ . 1 . 2]" 1
573 1 17 LYS HA 1 17 LYS QG . . 3.220 2.364 2.299 2.428 . 0 0 "[ . 1 . 2]" 1
574 1 17 LYS HA 1 19 LEU QD . . 4.700 4.352 4.118 5.110 0.410 6 0 "[ . 1 . 2]" 1
575 1 17 LYS QB 1 17 LYS QG . . 2.430 2.114 2.103 2.120 . 0 0 "[ . 1 . 2]" 1
576 1 17 LYS QB 1 39 GLY QA . . 5.340 4.549 4.143 5.036 . 0 0 "[ . 1 . 2]" 1
577 1 17 LYS QG 1 18 GLY H . . 3.800 2.462 2.319 2.610 . 0 0 "[ . 1 . 2]" 1
578 1 17 LYS QG 1 19 LEU H . . 3.170 1.964 1.785 2.180 . 0 0 "[ . 1 . 2]" 1
579 1 17 LYS QG 1 19 LEU QD . . 3.830 2.981 2.470 3.584 . 0 0 "[ . 1 . 2]" 1
580 1 17 LYS QG 1 41 TYR QE . . 3.850 2.957 2.649 3.092 . 0 0 "[ . 1 . 2]" 1
581 1 17 LYS QD 1 19 LEU QD . . 3.570 2.362 2.063 3.463 . 0 0 "[ . 1 . 2]" 1
582 1 17 LYS QE 1 19 LEU QD . . 3.950 3.592 1.971 4.228 0.278 16 0 "[ . 1 . 2]" 1
583 1 18 GLY H 1 19 LEU QD . . 4.260 4.143 3.826 5.017 0.757 6 1 "[ .+ 1 . 2]" 1
584 1 18 GLY QA 1 20 CYS H . . 4.340 3.460 3.274 4.341 0.001 3 0 "[ . 1 . 2]" 1
585 1 19 LEU H 1 19 LEU QD . . 3.950 2.420 2.190 3.191 . 0 0 "[ . 1 . 2]" 1
586 1 19 LEU HA 1 19 LEU QD . . 3.500 2.403 2.046 3.002 . 0 0 "[ . 1 . 2]" 1
587 1 20 CYS H 1 20 CYS QB . . 3.020 2.629 2.500 2.746 . 0 0 "[ . 1 . 2]" 1
588 1 20 CYS QB 1 21 LYS H . . 2.920 2.297 2.115 2.443 . 0 0 "[ . 1 . 2]" 1
589 1 20 CYS QB 1 22 ALA H . . 3.790 2.715 2.339 3.448 . 0 0 "[ . 1 . 2]" 1
590 1 20 CYS QB 1 22 ALA MB . . 4.090 3.465 2.914 4.115 0.025 1 0 "[ . 1 . 2]" 1
591 1 20 CYS QB 1 40 CYS HB2 . . 4.130 2.617 2.106 4.082 . 0 0 "[ . 1 . 2]" 1
592 1 21 LYS H 1 21 LYS QB . . 3.530 2.454 2.365 2.586 . 0 0 "[ . 1 . 2]" 1
593 1 21 LYS H 1 21 LYS QG . . 3.550 2.356 2.048 3.239 . 0 0 "[ . 1 . 2]" 1
594 1 21 LYS HA 1 21 LYS QG . . 3.450 2.875 2.289 3.399 . 0 0 "[ . 1 . 2]" 1
595 1 22 ALA HA 1 23 ARG QB . . 5.340 4.373 4.272 4.489 . 0 0 "[ . 1 . 2]" 1
596 1 22 ALA HA 1 23 ARG QG . . 4.310 3.604 3.359 4.367 0.057 15 0 "[ . 1 . 2]" 1
597 1 23 ARG H 1 23 ARG QB . . 3.340 2.857 2.554 3.241 . 0 0 "[ . 1 . 2]" 1
598 1 23 ARG HA 1 39 GLY QA . . 5.150 2.797 2.291 3.326 . 0 0 "[ . 1 . 2]" 1
599 1 23 ARG QB 1 23 ARG HE . . 3.780 3.227 2.223 3.889 0.109 16 0 "[ . 1 . 2]" 1
600 1 23 ARG QB 1 24 PHE H . . 3.720 3.711 3.500 3.810 0.090 16 0 "[ . 1 . 2]" 1
601 1 23 ARG QB 1 39 GLY QA . . 4.760 3.256 2.628 4.513 . 0 0 "[ . 1 . 2]" 1
602 1 23 ARG QG 1 39 GLY QA . . 5.180 3.529 2.354 4.955 . 0 0 "[ . 1 . 2]" 1
603 1 24 PHE QB 1 41 TYR H . . 4.050 3.127 2.294 3.717 . 0 0 "[ . 1 . 2]" 1
604 1 25 THR HA 1 38 GLU QG . . 4.730 2.908 2.385 4.382 . 0 0 "[ . 1 . 2]" 1
605 1 25 THR MG 1 38 GLU QG . . 3.560 2.585 2.420 3.523 . 0 0 "[ . 1 . 2]" 1
606 1 26 ARG H 1 26 ARG QB . . 3.540 2.604 2.514 2.815 . 0 0 "[ . 1 . 2]" 1
607 1 26 ARG H 1 26 ARG QD . . 4.850 4.331 3.751 4.757 . 0 0 "[ . 1 . 2]" 1
608 1 26 ARG HA 1 26 ARG QD . . 3.200 2.521 2.030 2.918 . 0 0 "[ . 1 . 2]" 1
609 1 26 ARG QB 1 26 ARG HG3 . . 2.430 2.148 2.129 2.170 . 0 0 "[ . 1 . 2]" 1
610 1 26 ARG QB 1 26 ARG HE . . 3.640 3.236 2.311 3.680 0.040 7 0 "[ . 1 . 2]" 1
611 1 26 ARG QB 1 27 TYR H . . 3.970 2.397 2.262 2.557 . 0 0 "[ . 1 . 2]" 1
612 1 26 ARG QB 1 28 TYR QD . . 3.890 3.174 2.884 3.395 . 0 0 "[ . 1 . 2]" 1
613 1 26 ARG QB 1 28 TYR QE . . 3.250 2.203 2.107 2.370 . 0 0 "[ . 1 . 2]" 1
614 1 26 ARG QB 1 41 TYR QB . . 4.130 2.762 2.467 3.179 . 0 0 "[ . 1 . 2]" 1
615 1 26 ARG HG3 1 41 TYR QB . . 3.790 2.416 2.154 3.025 . 0 0 "[ . 1 . 2]" 1
616 1 26 ARG QD 1 27 TYR QD . . 5.340 4.892 4.192 5.336 . 0 0 "[ . 1 . 2]" 1
617 1 26 ARG QD 1 46 SER HA . . 3.990 3.063 2.275 4.029 0.039 18 0 "[ . 1 . 2]" 1
618 1 28 TYR HA 1 44 GLY QA . . 4.450 3.738 3.383 4.273 . 0 0 "[ . 1 . 2]" 1
619 1 28 TYR QD 1 44 GLY QA . . 4.100 3.167 2.845 3.412 . 0 0 "[ . 1 . 2]" 1
620 1 28 TYR QE 1 41 TYR QB . . 3.180 2.669 2.301 3.071 . 0 0 "[ . 1 . 2]" 1
621 1 28 TYR QE 1 43 GLY QA . . 3.590 3.531 3.261 3.615 0.025 9 0 "[ . 1 . 2]" 1
622 1 28 TYR QE 1 44 GLY QA . . 5.170 2.793 2.590 3.033 . 0 0 "[ . 1 . 2]" 1
623 1 29 CYS H 1 29 CYS QB . . 2.990 2.348 2.168 2.616 . 0 0 "[ . 1 . 2]" 1
624 1 29 CYS QB 1 45 TYR QE . . 5.340 3.195 2.618 4.064 . 0 0 "[ . 1 . 2]" 1
625 1 29 CYS QB 1 51 CYS HA . . 5.340 4.317 3.550 5.385 0.045 13 0 "[ . 1 . 2]" 1
626 1 29 CYS QB 1 55 CYS HA . . 5.340 4.586 3.522 5.032 . 0 0 "[ . 1 . 2]" 1
627 1 29 CYS QB 1 55 CYS QB . . 5.180 3.270 2.768 4.325 . 0 0 "[ . 1 . 2]" 1
628 1 30 MET HA 1 31 GLY QA . . 4.620 4.033 3.900 4.207 . 0 0 "[ . 1 . 2]" 1
629 1 31 GLY QA 1 32 ASN H . . 2.930 2.300 2.143 2.680 . 0 0 "[ . 1 . 2]" 1
630 1 31 GLY QA 1 33 CYS H . . 4.990 3.880 3.550 4.506 . 0 0 "[ . 1 . 2]" 1
631 1 32 ASN H 1 32 ASN QB . . 3.490 2.805 2.229 3.376 . 0 0 "[ . 1 . 2]" 1
632 1 32 ASN H 1 33 CYS QB . . 5.340 4.342 3.672 5.184 . 0 0 "[ . 1 . 2]" 1
633 1 32 ASN HA 1 56 PRO QB . . 4.770 4.489 4.144 4.797 0.027 10 0 "[ . 1 . 2]" 1
634 1 32 ASN HA 1 56 PRO QD . . 3.760 2.626 2.160 3.039 . 0 0 "[ . 1 . 2]" 1
635 1 32 ASN QB 1 32 ASN QD . . 3.020 2.239 2.158 2.446 . 0 0 "[ . 1 . 2]" 1
636 1 32 ASN QB 1 33 CYS H . . 4.470 3.739 3.228 4.088 . 0 0 "[ . 1 . 2]" 1
637 1 32 ASN QB 1 56 PRO QD . . 4.190 3.950 3.049 4.260 0.070 9 0 "[ . 1 . 2]" 1
638 1 33 CYS QB 1 34 CYS H . . 3.450 3.150 2.361 3.584 0.134 10 0 "[ . 1 . 2]" 1
639 1 34 CYS H 1 34 CYS QB . . 2.970 2.382 2.187 2.674 . 0 0 "[ . 1 . 2]" 1
640 1 34 CYS QB 1 35 LYS H . . 4.260 3.382 2.447 3.914 . 0 0 "[ . 1 . 2]" 1
641 1 35 LYS HA 1 35 LYS QG . . 3.270 2.421 2.256 3.316 0.046 18 0 "[ . 1 . 2]" 1
642 1 35 LYS HA 1 35 LYS QD . . 4.280 4.057 2.865 4.275 . 0 0 "[ . 1 . 2]" 1
643 1 35 LYS QE 1 35 LYS QG . . 3.160 2.383 2.106 2.867 . 0 0 "[ . 1 . 2]" 1
644 1 35 LYS QG 1 36 VAL H . . 3.490 2.736 2.320 3.599 0.109 18 0 "[ . 1 . 2]" 1
645 1 35 LYS QG 1 37 TYR QD . . 5.340 3.885 3.239 5.372 0.032 10 0 "[ . 1 . 2]" 1
646 1 35 LYS QD 1 37 TYR QE . . 3.680 2.914 2.389 3.645 . 0 0 "[ . 1 . 2]" 1
647 1 35 LYS QE 1 37 TYR QE . . 5.170 4.222 3.057 5.189 0.019 8 0 "[ . 1 . 2]" 1
648 1 36 VAL MG1 1 38 GLU QG . . 3.880 3.198 2.824 3.690 . 0 0 "[ . 1 . 2]" 1
649 1 36 VAL MG2 1 38 GLU QG . . 3.920 2.556 2.181 3.414 . 0 0 "[ . 1 . 2]" 1
650 1 38 GLU H 1 38 GLU QG . . 4.470 2.965 2.536 3.297 . 0 0 "[ . 1 . 2]" 1
651 1 38 GLU HA 1 38 GLU QG . . 3.470 2.526 2.378 3.477 0.007 16 0 "[ . 1 . 2]" 1
652 1 39 GLY QA 1 40 CYS H . . 2.890 2.482 2.240 2.904 0.014 14 0 "[ . 1 . 2]" 1
653 1 39 GLY QA 1 41 TYR QD . . 3.850 3.158 2.611 3.670 . 0 0 "[ . 1 . 2]" 1
654 1 39 GLY QA 1 41 TYR QE . . 3.610 2.509 2.348 2.627 . 0 0 "[ . 1 . 2]" 1
655 1 41 TYR H 1 41 TYR QB . . 3.210 2.436 2.279 2.599 . 0 0 "[ . 1 . 2]" 1
656 1 41 TYR QB 1 42 THR H . . 3.840 3.005 2.333 3.512 . 0 0 "[ . 1 . 2]" 1
657 1 41 TYR QB 1 43 GLY H . . 4.620 3.292 2.840 3.689 . 0 0 "[ . 1 . 2]" 1
658 1 45 TYR HB2 1 51 CYS QB . . 3.920 2.518 2.262 2.867 . 0 0 "[ . 1 . 2]" 1
659 1 45 TYR QE 1 51 CYS QB . . 5.150 3.644 3.154 4.598 . 0 0 "[ . 1 . 2]" 1
660 1 46 SER H 1 46 SER QB . . 3.200 2.463 2.231 2.667 . 0 0 "[ . 1 . 2]" 1
661 1 46 SER QB 1 47 ARG QG . . 5.340 3.468 2.614 5.142 . 0 0 "[ . 1 . 2]" 1
662 1 47 ARG H 1 47 ARG QB . . 3.070 2.633 2.473 2.768 . 0 0 "[ . 1 . 2]" 1
663 1 47 ARG HA 1 47 ARG QD . . 4.160 3.537 2.135 4.168 0.008 13 0 "[ . 1 . 2]" 1
664 1 47 ARG QB 1 47 ARG QD . . 3.160 2.230 2.084 2.559 . 0 0 "[ . 1 . 2]" 1
665 1 47 ARG QB 1 47 ARG HE . . 4.400 3.594 2.454 4.402 0.002 8 0 "[ . 1 . 2]" 1
666 1 47 ARG QB 1 48 MET H . . 3.570 2.838 2.396 3.589 0.019 5 0 "[ . 1 . 2]" 1
667 1 47 ARG QB 1 49 GLY H . . 3.510 2.614 2.329 3.127 . 0 0 "[ . 1 . 2]" 1
668 1 47 ARG QB 1 50 GLU H . . 3.510 2.488 2.040 2.765 . 0 0 "[ . 1 . 2]" 1
669 1 47 ARG QB 1 50 GLU HA . . 5.150 4.612 4.177 5.006 . 0 0 "[ . 1 . 2]" 1
670 1 47 ARG QB 1 50 GLU QG . . 3.550 2.442 2.108 3.580 0.030 13 0 "[ . 1 . 2]" 1
671 1 47 ARG QD 1 49 GLY H . . 4.290 3.954 2.265 4.329 0.039 1 0 "[ . 1 . 2]" 1
672 1 47 ARG QD 1 50 GLU H . . 5.340 4.462 3.003 5.374 0.034 16 0 "[ . 1 . 2]" 1
673 1 47 ARG QD 1 50 GLU QG . . 5.340 3.939 2.859 5.365 0.025 19 0 "[ . 1 . 2]" 1
674 1 48 MET H 1 48 MET QG . . 4.790 3.988 3.856 4.079 . 0 0 "[ . 1 . 2]" 1
675 1 48 MET HA 1 48 MET QG . . 3.300 2.541 2.190 2.983 . 0 0 "[ . 1 . 2]" 1
676 1 48 MET QG 1 49 GLY H . . 4.830 3.957 3.579 4.339 . 0 0 "[ . 1 . 2]" 1
677 1 48 MET QG 1 49 GLY HA2 . . 5.340 4.173 3.828 4.661 . 0 0 "[ . 1 . 2]" 1
678 1 50 GLU HA 1 53 ARG QB . . 4.640 3.877 3.119 4.478 . 0 0 "[ . 1 . 2]" 1
679 1 50 GLU HA 1 53 ARG QG . . 3.570 2.545 2.169 3.598 0.028 15 0 "[ . 1 . 2]" 1
680 1 51 CYS H 1 51 CYS QB . . 3.260 2.458 2.174 2.818 . 0 0 "[ . 1 . 2]" 1
681 1 51 CYS QB 1 52 ALA H . . 3.630 3.131 2.324 3.604 . 0 0 "[ . 1 . 2]" 1
682 1 52 ALA HA 1 55 CYS QB . . 3.540 3.002 2.202 3.544 0.004 2 0 "[ . 1 . 2]" 1
683 1 53 ARG H 1 53 ARG QB . . 2.920 2.551 2.338 2.737 . 0 0 "[ . 1 . 2]" 1
684 1 53 ARG H 1 53 ARG QG . . 3.330 2.334 1.988 3.426 0.096 15 0 "[ . 1 . 2]" 1
685 1 53 ARG HA 1 53 ARG QG . . 3.410 2.968 2.252 3.397 . 0 0 "[ . 1 . 2]" 1
686 1 53 ARG QB 1 54 ASN H . . 4.160 3.265 2.297 3.901 . 0 0 "[ . 1 . 2]" 1
687 1 53 ARG QB 1 54 ASN QD . . 4.760 3.710 2.521 4.803 0.043 5 0 "[ . 1 . 2]" 1
688 1 53 ARG HE 1 53 ARG QG . . 3.610 2.569 2.163 3.237 . 0 0 "[ . 1 . 2]" 1
689 1 53 ARG QG 1 54 ASN QD . . 4.440 3.596 2.318 4.451 0.011 7 0 "[ . 1 . 2]" 1
690 1 54 ASN H 1 54 ASN QD . . 4.200 3.284 2.369 4.258 0.058 4 0 "[ . 1 . 2]" 1
691 1 54 ASN H 1 55 CYS QB . . 5.140 4.175 3.745 4.478 . 0 0 "[ . 1 . 2]" 1
692 1 55 CYS H 1 55 CYS QB . . 3.250 2.175 2.063 2.397 . 0 0 "[ . 1 . 2]" 1
693 1 55 CYS QB 1 56 PRO QD . . 3.850 2.239 2.129 2.480 . 0 0 "[ . 1 . 2]" 1
694 1 56 PRO QB 1 57 GLY H . . 3.760 3.634 3.421 3.746 . 0 0 "[ . 1 . 2]" 1
695 1 56 PRO QG 1 57 GLY H . . 3.560 2.882 2.577 3.012 . 0 0 "[ . 1 . 2]" 1
696 1 56 PRO QD 1 57 GLY H . . 4.290 2.849 2.677 3.036 . 0 0 "[ . 1 . 2]" 1
stop_
save_
save_distance_constraint_statistics_2
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 2
_Distance_constraint_stats_list.Constraint_count 12
_Distance_constraint_stats_list.Viol_count 2
_Distance_constraint_stats_list.Viol_total 0.299
_Distance_constraint_stats_list.Viol_max 0.014
_Distance_constraint_stats_list.Viol_rms 0.0009
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0001
_Distance_constraint_stats_list.Viol_average_violations_only 0.0075
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details .
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 6 CYS 0.001 0.001 11 0 "[ . 1 . 2]"
1 20 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 29 CYS 0.014 0.014 9 0 "[ . 1 . 2]"
1 33 CYS 0.001 0.001 11 0 "[ . 1 . 2]"
1 34 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 40 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 51 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 55 CYS 0.014 0.014 9 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 6 CYS SG 1 33 CYS SG . . 2.100 2.037 2.031 2.046 . 0 0 "[ . 1 . 2]" 2
2 1 6 CYS SG 1 33 CYS CB . . 3.100 3.048 2.999 3.098 . 0 0 "[ . 1 . 2]" 2
3 1 6 CYS CB 1 33 CYS SG . . 3.100 3.038 2.988 3.101 0.001 11 0 "[ . 1 . 2]" 2
4 1 20 CYS SG 1 40 CYS SG . . 2.100 2.031 2.026 2.036 . 0 0 "[ . 1 . 2]" 2
5 1 20 CYS SG 1 40 CYS CB . . 3.100 3.005 2.975 3.048 . 0 0 "[ . 1 . 2]" 2
6 1 20 CYS CB 1 40 CYS SG . . 3.100 3.015 2.986 3.070 . 0 0 "[ . 1 . 2]" 2
7 1 29 CYS SG 1 55 CYS SG . . 2.100 2.030 2.023 2.042 . 0 0 "[ . 1 . 2]" 2
8 1 29 CYS SG 1 55 CYS CB . . 3.100 3.054 3.017 3.114 0.014 9 0 "[ . 1 . 2]" 2
9 1 29 CYS CB 1 55 CYS SG . . 3.100 3.019 2.992 3.044 . 0 0 "[ . 1 . 2]" 2
10 1 34 CYS SG 1 51 CYS SG . . 2.100 2.036 2.024 2.047 . 0 0 "[ . 1 . 2]" 2
11 1 34 CYS SG 1 51 CYS CB . . 3.100 3.044 2.992 3.097 . 0 0 "[ . 1 . 2]" 2
12 1 34 CYS CB 1 51 CYS SG . . 3.100 3.011 2.971 3.047 . 0 0 "[ . 1 . 2]" 2
stop_
save_