NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
562807 |
2m6n   |
19147 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2m6n
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 694
_Distance_constraint_stats_list.Viol_count 922
_Distance_constraint_stats_list.Viol_total 471.136
_Distance_constraint_stats_list.Viol_max 0.327
_Distance_constraint_stats_list.Viol_rms 0.0103
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0017
_Distance_constraint_stats_list.Viol_average_violations_only 0.0255
_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 13 SER 1.112 0.232 3 0 "[ . 1 . 2]"
1 14 LEU 2.234 0.232 3 0 "[ . 1 . 2]"
1 15 LYS 1.322 0.080 17 0 "[ . 1 . 2]"
1 16 ALA 0.129 0.047 1 0 "[ . 1 . 2]"
1 17 CYS 1.195 0.072 17 0 "[ . 1 . 2]"
1 18 ILE 1.378 0.090 12 0 "[ . 1 . 2]"
1 19 ARG 0.246 0.022 20 0 "[ . 1 . 2]"
1 20 CYS 0.074 0.017 6 0 "[ . 1 . 2]"
1 21 ASN 1.070 0.090 12 0 "[ . 1 . 2]"
1 22 SER 0.341 0.135 13 0 "[ . 1 . 2]"
1 23 PRO 0.197 0.030 4 0 "[ . 1 . 2]"
1 24 ALA 1.099 0.189 14 0 "[ . 1 . 2]"
1 25 LYS 0.367 0.052 14 0 "[ . 1 . 2]"
1 26 TYR 1.394 0.063 17 0 "[ . 1 . 2]"
1 27 ASP 0.989 0.125 6 0 "[ . 1 . 2]"
1 28 CYS 0.033 0.011 4 0 "[ . 1 . 2]"
1 29 TYR 0.548 0.033 15 0 "[ . 1 . 2]"
1 30 LEU 1.376 0.078 14 0 "[ . 1 . 2]"
1 31 GLN 0.844 0.063 20 0 "[ . 1 . 2]"
1 32 ARG 2.333 0.125 6 0 "[ . 1 . 2]"
1 33 ALA 0.404 0.034 17 0 "[ . 1 . 2]"
1 34 THR 1.023 0.147 20 0 "[ . 1 . 2]"
1 35 CYS 1.835 0.192 20 0 "[ . 1 . 2]"
1 36 LYS 1.000 0.327 17 0 "[ . 1 . 2]"
1 37 ARG 0.601 0.050 6 0 "[ . 1 . 2]"
1 38 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 39 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 40 CYS 2.475 0.101 20 0 "[ . 1 . 2]"
1 41 GLY 1.426 0.121 20 0 "[ . 1 . 2]"
1 42 PHE 4.113 0.121 20 0 "[ . 1 . 2]"
1 43 ASP 0.867 0.147 20 0 "[ . 1 . 2]"
1 44 TYR 0.612 0.141 15 0 "[ . 1 . 2]"
1 45 CYS 0.942 0.298 17 0 "[ . 1 . 2]"
1 46 THR 0.169 0.051 20 0 "[ . 1 . 2]"
1 47 LYS 1.197 0.063 20 0 "[ . 1 . 2]"
1 48 CYS 0.044 0.018 18 0 "[ . 1 . 2]"
1 49 LEU 1.214 0.059 20 0 "[ . 1 . 2]"
1 50 CYS 0.087 0.070 18 0 "[ . 1 . 2]"
1 51 ASN 0.082 0.019 2 0 "[ . 1 . 2]"
1 52 TYR 0.812 0.078 12 0 "[ . 1 . 2]"
1 53 HIS 1.630 0.104 18 0 "[ . 1 . 2]"
1 54 THR 0.525 0.078 12 0 "[ . 1 . 2]"
1 55 THR 0.122 0.105 13 0 "[ . 1 . 2]"
1 56 LYS 0.575 0.170 15 0 "[ . 1 . 2]"
1 57 ASP 0.624 0.170 15 0 "[ . 1 . 2]"
1 58 CYS 0.664 0.093 12 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 24 ALA MB 1 33 ALA HA . . 4.220 3.599 3.429 3.825 . 0 0 "[ . 1 . 2]" 1
2 1 46 THR MG 1 47 LYS HA . . 4.280 3.597 3.354 3.715 . 0 0 "[ . 1 . 2]" 1
3 1 35 CYS HB3 1 40 CYS HB2 . . 3.910 3.331 3.151 3.464 . 0 0 "[ . 1 . 2]" 1
4 1 19 ARG HB2 1 20 CYS HB3 . . 4.350 4.258 4.029 4.333 . 0 0 "[ . 1 . 2]" 1
5 1 19 ARG HB2 1 20 CYS HB2 . . 5.370 5.241 5.184 5.293 . 0 0 "[ . 1 . 2]" 1
6 1 19 ARG HB2 1 20 CYS HA . . 4.750 4.585 4.510 4.682 . 0 0 "[ . 1 . 2]" 1
7 1 19 ARG H 1 20 CYS HA . . 5.060 4.847 4.741 4.908 . 0 0 "[ . 1 . 2]" 1
8 1 41 GLY HA2 1 42 PHE QE . . 5.500 5.558 5.535 5.621 0.121 20 0 "[ . 1 . 2]" 1
9 1 41 GLY HA3 1 42 PHE HB3 . . 5.500 5.015 4.969 5.042 . 0 0 "[ . 1 . 2]" 1
10 1 19 ARG HB3 1 20 CYS HB3 . . 4.750 4.177 4.110 4.282 . 0 0 "[ . 1 . 2]" 1
11 1 14 LEU HG 1 24 ALA HA . . 5.500 5.239 4.314 5.689 0.189 14 0 "[ . 1 . 2]" 1
12 1 27 ASP HB3 1 28 CYS HA . . 5.500 4.976 4.937 5.023 . 0 0 "[ . 1 . 2]" 1
13 1 27 ASP HB3 1 30 LEU MD1 . . 5.250 4.887 4.550 5.147 . 0 0 "[ . 1 . 2]" 1
14 1 42 PHE HA 1 42 PHE QD . . 3.700 3.682 3.678 3.685 . 0 0 "[ . 1 . 2]" 1
15 1 44 TYR HA 1 52 TYR HA . . 4.300 3.457 3.111 3.669 . 0 0 "[ . 1 . 2]" 1
16 1 52 TYR HA 1 53 HIS H . . 3.280 2.358 2.193 2.479 . 0 0 "[ . 1 . 2]" 1
17 1 52 TYR HA 1 52 TYR QD . . 3.130 2.709 2.495 2.849 . 0 0 "[ . 1 . 2]" 1
18 1 19 ARG HA 1 19 ARG HG2 . . 3.190 2.445 2.409 2.493 . 0 0 "[ . 1 . 2]" 1
19 1 19 ARG HA 1 19 ARG HD2 . . 5.500 4.781 4.718 4.833 . 0 0 "[ . 1 . 2]" 1
20 1 19 ARG HA 1 19 ARG HE . . 4.250 3.569 3.224 4.249 . 0 0 "[ . 1 . 2]" 1
21 1 56 LYS HA 1 56 LYS QD . . 4.340 3.333 1.997 4.219 . 0 0 "[ . 1 . 2]" 1
22 1 44 TYR HA 1 51 ASN HA . . 3.460 3.283 2.706 3.479 0.019 2 0 "[ . 1 . 2]" 1
23 1 44 TYR HA 1 44 TYR QD . . 4.400 3.712 3.704 3.722 . 0 0 "[ . 1 . 2]" 1
24 1 49 LEU HB2 1 50 CYS H . . 5.500 4.232 3.964 4.433 . 0 0 "[ . 1 . 2]" 1
25 1 49 LEU HB2 1 49 LEU QD . . 3.270 2.246 2.095 2.380 . 0 0 "[ . 1 . 2]" 1
26 1 18 ILE MG 1 49 LEU HB2 . . 3.220 3.161 2.882 3.241 0.021 5 0 "[ . 1 . 2]" 1
27 1 40 CYS HB3 1 42 PHE HA . . 5.500 5.571 5.541 5.588 0.088 10 0 "[ . 1 . 2]" 1
28 1 40 CYS HB3 1 41 GLY HA3 . . 4.650 4.482 4.466 4.524 . 0 0 "[ . 1 . 2]" 1
29 1 37 ARG H 1 40 CYS HB2 . . 5.500 4.080 3.525 4.442 . 0 0 "[ . 1 . 2]" 1
30 1 31 GLN HB3 1 47 LYS QG . . 4.030 2.066 1.939 2.530 . 0 0 "[ . 1 . 2]" 1
31 1 30 LEU MD2 1 31 GLN HB2 . . 5.500 5.497 5.440 5.546 0.046 13 0 "[ . 1 . 2]" 1
32 1 22 SER HA 1 23 PRO HG2 . . 5.480 4.599 4.580 4.611 . 0 0 "[ . 1 . 2]" 1
33 1 18 ILE HA 1 18 ILE HG13 . . 3.910 3.707 3.685 3.723 . 0 0 "[ . 1 . 2]" 1
34 1 18 ILE HA 1 18 ILE HG12 . . 3.910 3.724 3.709 3.742 . 0 0 "[ . 1 . 2]" 1
35 1 18 ILE HA 1 18 ILE MG . . 2.890 2.334 2.312 2.350 . 0 0 "[ . 1 . 2]" 1
36 1 35 CYS HB3 1 42 PHE HA . . 5.500 5.402 5.302 5.530 0.030 20 0 "[ . 1 . 2]" 1
37 1 17 CYS H 1 35 CYS HB2 . . 5.500 5.527 5.508 5.565 0.065 20 0 "[ . 1 . 2]" 1
38 1 24 ALA MB 1 35 CYS HB2 . . 3.940 3.231 2.977 3.514 . 0 0 "[ . 1 . 2]" 1
39 1 17 CYS HA 1 44 TYR QE . . 3.790 3.583 3.028 3.801 0.011 15 0 "[ . 1 . 2]" 1
40 1 29 TYR HA 1 30 LEU MD2 . . 4.000 3.983 3.869 4.018 0.018 13 0 "[ . 1 . 2]" 1
41 1 42 PHE HA 1 44 TYR QD . . 5.500 4.898 4.870 4.952 . 0 0 "[ . 1 . 2]" 1
42 1 31 GLN HB2 1 47 LYS QG . . 3.920 3.043 2.754 3.912 . 0 0 "[ . 1 . 2]" 1
43 1 34 THR MG 1 43 ASP H . . 4.520 3.711 3.138 4.149 . 0 0 "[ . 1 . 2]" 1
44 1 34 THR MG 1 35 CYS H . . 3.560 3.233 2.784 3.503 . 0 0 "[ . 1 . 2]" 1
45 1 34 THR MG 1 43 ASP HB2 . . 3.460 3.342 2.222 3.571 0.111 20 0 "[ . 1 . 2]" 1
46 1 18 ILE H 1 49 LEU QD . . 5.500 3.938 3.649 4.281 . 0 0 "[ . 1 . 2]" 1
47 1 17 CYS H 1 49 LEU QD . . 5.500 5.449 5.154 5.530 0.030 20 0 "[ . 1 . 2]" 1
48 1 34 THR MG 1 43 ASP HA . . 3.600 2.353 1.876 2.674 . 0 0 "[ . 1 . 2]" 1
49 1 25 LYS QB 1 34 THR MG . . 4.280 4.194 3.922 4.312 0.032 20 0 "[ . 1 . 2]" 1
50 1 34 THR HA 1 34 THR MG . . 3.230 2.108 2.012 2.181 . 0 0 "[ . 1 . 2]" 1
51 1 34 THR MG 1 43 ASP HB3 . . 3.460 3.010 2.327 3.517 0.057 20 0 "[ . 1 . 2]" 1
52 1 30 LEU HB3 1 30 LEU MD1 . . 3.420 2.247 2.182 2.357 . 0 0 "[ . 1 . 2]" 1
53 1 29 TYR QD 1 30 LEU MD1 . . 4.860 4.272 4.091 4.374 . 0 0 "[ . 1 . 2]" 1
54 1 30 LEU HA 1 30 LEU MD1 . . 4.290 3.821 3.805 3.842 . 0 0 "[ . 1 . 2]" 1
55 1 30 LEU H 1 30 LEU MD1 . . 4.870 4.166 4.114 4.208 . 0 0 "[ . 1 . 2]" 1
56 1 30 LEU H 1 32 ARG QG . . 5.100 3.637 3.329 3.935 . 0 0 "[ . 1 . 2]" 1
57 1 32 ARG QG 1 52 TYR QE . . 5.410 3.956 3.129 4.438 . 0 0 "[ . 1 . 2]" 1
58 1 29 TYR QB 1 30 LEU MD1 . . 4.570 3.872 3.828 3.912 . 0 0 "[ . 1 . 2]" 1
59 1 56 LYS H 1 56 LYS QE . . 5.500 4.318 2.168 5.557 0.057 16 0 "[ . 1 . 2]" 1
60 1 47 LYS H 1 47 LYS QE . . 4.830 4.415 3.215 4.867 0.037 17 0 "[ . 1 . 2]" 1
61 1 31 GLN QG 1 47 LYS QE . . 3.650 2.662 1.977 3.654 0.004 19 0 "[ . 1 . 2]" 1
62 1 47 LYS HA 1 47 LYS QE . . 4.200 3.307 1.975 4.225 0.025 17 0 "[ . 1 . 2]" 1
63 1 31 GLN HB3 1 47 LYS QE . . 3.690 3.305 2.221 3.710 0.020 13 0 "[ . 1 . 2]" 1
64 1 47 LYS QB 1 47 LYS QE . . 3.140 2.694 2.245 3.146 0.006 17 0 "[ . 1 . 2]" 1
65 1 26 TYR HB3 1 33 ALA HA . . 5.440 5.373 5.186 5.460 0.020 13 0 "[ . 1 . 2]" 1
66 1 26 TYR QD 1 33 ALA HA . . 4.550 3.743 3.548 3.919 . 0 0 "[ . 1 . 2]" 1
67 1 38 GLU HA 1 38 GLU QG . . 3.340 2.612 2.231 3.337 . 0 0 "[ . 1 . 2]" 1
68 1 15 LYS QZ 1 46 THR HB . . 5.210 4.650 3.377 5.226 0.016 17 0 "[ . 1 . 2]" 1
69 1 25 LYS HA 1 25 LYS QE . . 2.540 2.475 2.199 2.542 0.002 19 0 "[ . 1 . 2]" 1
70 1 29 TYR HA 1 29 TYR QB . . 2.770 2.537 2.536 2.538 . 0 0 "[ . 1 . 2]" 1
71 1 15 LYS HA 1 15 LYS QG . . 3.880 2.825 2.363 3.164 . 0 0 "[ . 1 . 2]" 1
72 1 54 THR H 1 54 THR MG . . 4.700 2.823 1.987 3.443 . 0 0 "[ . 1 . 2]" 1
73 1 52 TYR QE 1 54 THR MG . . 3.620 3.317 1.934 3.698 0.078 12 0 "[ . 1 . 2]" 1
74 1 54 THR HA 1 54 THR MG . . 3.150 2.308 2.002 3.195 0.045 12 0 "[ . 1 . 2]" 1
75 1 15 LYS HA 1 15 LYS HD3 . . 4.200 3.378 1.940 3.919 . 0 0 "[ . 1 . 2]" 1
76 1 15 LYS HA 1 15 LYS QZ . . 5.500 3.571 1.925 4.269 . 0 0 "[ . 1 . 2]" 1
77 1 15 LYS HA 1 15 LYS HD2 . . 4.200 2.758 2.016 4.157 . 0 0 "[ . 1 . 2]" 1
78 1 30 LEU HB3 1 32 ARG HB2 . . 5.500 5.529 5.492 5.578 0.078 14 0 "[ . 1 . 2]" 1
79 1 30 LEU HB3 1 32 ARG HB3 . . 5.500 3.926 3.819 4.166 . 0 0 "[ . 1 . 2]" 1
80 1 44 TYR HA 1 52 TYR QD . . 5.500 3.660 3.121 4.151 . 0 0 "[ . 1 . 2]" 1
81 1 26 TYR HA 1 33 ALA MB . . 4.010 2.787 2.693 2.966 . 0 0 "[ . 1 . 2]" 1
82 1 26 TYR HA 1 27 ASP H . . 2.400 2.164 2.147 2.236 . 0 0 "[ . 1 . 2]" 1
83 1 15 LYS QG 1 26 TYR HA . . 5.500 3.548 2.965 4.783 . 0 0 "[ . 1 . 2]" 1
84 1 24 ALA MB 1 26 TYR HA . . 5.500 4.479 4.293 4.602 . 0 0 "[ . 1 . 2]" 1
85 1 25 LYS QB 1 26 TYR HA . . 5.500 4.781 4.501 4.930 . 0 0 "[ . 1 . 2]" 1
86 1 19 ARG HB3 1 19 ARG HE . . 5.210 2.877 2.588 3.201 . 0 0 "[ . 1 . 2]" 1
87 1 53 HIS HA 1 53 HIS HD2 . . 4.580 4.025 3.860 4.138 . 0 0 "[ . 1 . 2]" 1
88 1 53 HIS HA 1 53 HIS HE1 . . 5.500 5.295 5.204 5.448 . 0 0 "[ . 1 . 2]" 1
89 1 52 TYR QD 1 53 HIS HA . . 4.770 4.579 4.355 4.776 0.006 17 0 "[ . 1 . 2]" 1
90 1 53 HIS HD2 1 58 CYS HA . . 5.500 5.434 5.171 5.525 0.025 18 0 "[ . 1 . 2]" 1
91 1 53 HIS HA 1 58 CYS HA . . 3.590 3.305 2.187 3.683 0.093 12 0 "[ . 1 . 2]" 1
92 1 53 HIS H 1 58 CYS HA . . 5.270 4.770 4.272 5.279 0.009 18 0 "[ . 1 . 2]" 1
93 1 32 ARG HA 1 32 ARG HD2 . . 5.500 5.004 4.570 5.493 . 0 0 "[ . 1 . 2]" 1
94 1 19 ARG HA 1 19 ARG HD3 . . 5.500 4.296 4.184 4.430 . 0 0 "[ . 1 . 2]" 1
95 1 19 ARG HD2 1 40 CYS HB3 . . 5.500 5.155 4.957 5.383 . 0 0 "[ . 1 . 2]" 1
96 1 19 ARG HD3 1 40 CYS HB3 . . 5.500 5.343 5.139 5.504 0.004 1 0 "[ . 1 . 2]" 1
97 1 24 ALA MB 1 26 TYR HB2 . . 4.740 4.658 4.489 4.786 0.046 14 0 "[ . 1 . 2]" 1
98 1 26 TYR H 1 26 TYR HB3 . . 3.010 2.339 2.291 2.386 . 0 0 "[ . 1 . 2]" 1
99 1 51 ASN HB3 1 52 TYR HA . . 5.500 5.132 4.680 5.369 . 0 0 "[ . 1 . 2]" 1
100 1 51 ASN HB2 1 52 TYR HA . . 5.500 5.358 5.136 5.512 0.012 2 0 "[ . 1 . 2]" 1
101 1 13 SER HA 1 14 LEU H . . 3.320 3.236 2.145 3.552 0.232 3 0 "[ . 1 . 2]" 1
102 1 54 THR HB 1 55 THR H . . 5.500 3.282 1.947 4.565 . 0 0 "[ . 1 . 2]" 1
103 1 17 CYS HB3 1 19 ARG HG3 . . 4.220 4.222 4.113 4.242 0.022 20 0 "[ . 1 . 2]" 1
104 1 25 LYS HA 1 25 LYS QZ . . 4.090 3.498 2.856 3.971 . 0 0 "[ . 1 . 2]" 1
105 1 14 LEU HA 1 25 LYS HA . . 3.830 3.752 3.360 3.841 0.011 1 0 "[ . 1 . 2]" 1
106 1 18 ILE MD 1 42 PHE QE . . 3.660 3.642 3.471 3.684 0.024 7 0 "[ . 1 . 2]" 1
107 1 18 ILE MD 1 49 LEU HB2 . . 4.260 4.226 3.936 4.277 0.017 13 0 "[ . 1 . 2]" 1
108 1 18 ILE HA 1 18 ILE MD . . 4.250 4.168 4.159 4.182 . 0 0 "[ . 1 . 2]" 1
109 1 17 CYS HA 1 18 ILE MD . . 5.500 5.292 5.213 5.370 . 0 0 "[ . 1 . 2]" 1
110 1 18 ILE MD 1 49 LEU HB3 . . 3.430 3.174 2.627 3.423 . 0 0 "[ . 1 . 2]" 1
111 1 18 ILE MD 1 42 PHE HZ . . 4.020 3.891 3.676 4.029 0.009 7 0 "[ . 1 . 2]" 1
112 1 35 CYS HA 1 36 LYS QE . . 4.910 4.705 4.020 5.102 0.192 20 0 "[ . 1 . 2]" 1
113 1 45 CYS H 1 49 LEU QD . . 5.400 5.414 5.371 5.458 0.058 20 0 "[ . 1 . 2]" 1
114 1 34 THR H 1 34 THR MG . . 4.110 3.770 3.613 3.903 . 0 0 "[ . 1 . 2]" 1
115 1 49 LEU HA 1 49 LEU QD . . 2.840 1.974 1.931 2.267 . 0 0 "[ . 1 . 2]" 1
116 1 49 LEU HB3 1 49 LEU QD . . 2.990 2.106 2.040 2.155 . 0 0 "[ . 1 . 2]" 1
117 1 44 TYR QD 1 49 LEU QD . . 3.160 2.981 2.618 3.167 0.007 12 0 "[ . 1 . 2]" 1
118 1 45 CYS HA 1 46 THR MG . . 4.200 3.812 3.690 4.074 . 0 0 "[ . 1 . 2]" 1
119 1 31 GLN QG 1 47 LYS QG . . 3.570 3.026 2.680 3.475 . 0 0 "[ . 1 . 2]" 1
120 1 22 SER HA 1 23 PRO HD2 . . 3.150 2.506 2.483 2.521 . 0 0 "[ . 1 . 2]" 1
121 1 30 LEU H 1 31 GLN HA . . 4.920 4.245 4.211 4.298 . 0 0 "[ . 1 . 2]" 1
122 1 31 GLN HA 1 31 GLN QG . . 2.970 2.507 2.207 2.936 . 0 0 "[ . 1 . 2]" 1
123 1 17 CYS HB2 1 35 CYS HB2 . . 3.970 3.581 3.441 3.707 . 0 0 "[ . 1 . 2]" 1
124 1 17 CYS HB2 1 35 CYS HA . . 4.660 4.166 3.941 4.337 . 0 0 "[ . 1 . 2]" 1
125 1 37 ARG HB3 1 40 CYS HB3 . . 4.680 3.747 3.537 3.986 . 0 0 "[ . 1 . 2]" 1
126 1 37 ARG HB3 1 38 GLU H . . 5.260 3.999 3.404 4.205 . 0 0 "[ . 1 . 2]" 1
127 1 37 ARG HB2 1 38 GLU H . . 5.500 4.323 3.902 4.527 . 0 0 "[ . 1 . 2]" 1
128 1 22 SER HA 1 37 ARG HB2 . . 5.470 5.287 4.963 5.512 0.042 20 0 "[ . 1 . 2]" 1
129 1 35 CYS HA 1 40 CYS HB3 . . 5.500 5.162 5.095 5.325 . 0 0 "[ . 1 . 2]" 1
130 1 35 CYS HA 1 40 CYS HB2 . . 5.500 5.542 5.493 5.601 0.101 20 0 "[ . 1 . 2]" 1
131 1 16 ALA MB 1 17 CYS H . . 3.400 3.336 3.224 3.411 0.011 18 0 "[ . 1 . 2]" 1
132 1 16 ALA MB 1 21 ASN HB2 . . 4.620 3.402 2.061 3.900 . 0 0 "[ . 1 . 2]" 1
133 1 25 LYS QB 1 34 THR HB . . 3.400 3.021 2.853 3.284 . 0 0 "[ . 1 . 2]" 1
134 1 30 LEU HB3 1 31 GLN HB2 . . 5.340 4.941 4.907 4.993 . 0 0 "[ . 1 . 2]" 1
135 1 30 LEU HB2 1 31 GLN HB2 . . 5.500 5.288 5.240 5.362 . 0 0 "[ . 1 . 2]" 1
136 1 17 CYS HB2 1 22 SER QB . . 4.150 2.890 2.558 3.689 . 0 0 "[ . 1 . 2]" 1
137 1 22 SER QB 1 37 ARG HB2 . . 3.630 2.917 2.675 3.224 . 0 0 "[ . 1 . 2]" 1
138 1 25 LYS HA 1 25 LYS QG . . 3.680 2.850 2.196 3.106 . 0 0 "[ . 1 . 2]" 1
139 1 47 LYS HA 1 47 LYS QG . . 3.300 2.931 2.682 3.089 . 0 0 "[ . 1 . 2]" 1
140 1 47 LYS HA 1 47 LYS QD . . 3.290 2.343 1.984 3.300 0.010 15 0 "[ . 1 . 2]" 1
141 1 15 LYS HD2 1 33 ALA MB . . 5.500 4.363 3.711 5.299 . 0 0 "[ . 1 . 2]" 1
142 1 26 TYR HB3 1 33 ALA MB . . 4.780 4.737 4.531 4.814 0.034 17 0 "[ . 1 . 2]" 1
143 1 26 TYR H 1 33 ALA MB . . 5.500 4.430 4.182 4.600 . 0 0 "[ . 1 . 2]" 1
144 1 24 ALA MB 1 33 ALA MB . . 2.890 2.135 1.892 2.454 . 0 0 "[ . 1 . 2]" 1
145 1 15 LYS QG 1 33 ALA MB . . 3.200 2.274 1.853 3.207 0.007 5 0 "[ . 1 . 2]" 1
146 1 15 LYS HB3 1 33 ALA MB . . 4.850 3.235 2.284 3.885 . 0 0 "[ . 1 . 2]" 1
147 1 30 LEU HA 1 30 LEU HG . . 3.840 3.342 3.314 3.400 . 0 0 "[ . 1 . 2]" 1
148 1 16 ALA MB 1 21 ASN HB3 . . 4.620 2.313 1.963 4.001 . 0 0 "[ . 1 . 2]" 1
149 1 37 ARG HA 1 37 ARG HD2 . . 5.000 3.817 3.424 4.631 . 0 0 "[ . 1 . 2]" 1
150 1 37 ARG HA 1 37 ARG HD3 . . 5.000 4.381 2.227 4.701 . 0 0 "[ . 1 . 2]" 1
151 1 37 ARG HA 1 37 ARG HB2 . . 2.800 2.572 2.502 2.701 . 0 0 "[ . 1 . 2]" 1
152 1 46 THR HA 1 46 THR MG . . 3.220 3.189 3.185 3.194 . 0 0 "[ . 1 . 2]" 1
153 1 44 TYR QD 1 46 THR HA . . 3.940 3.648 3.399 3.965 0.025 17 0 "[ . 1 . 2]" 1
154 1 28 CYS HA 1 31 GLN QG . . 4.050 3.357 3.003 3.873 . 0 0 "[ . 1 . 2]" 1
155 1 24 ALA HA 1 35 CYS HA . . 3.150 2.335 2.120 2.515 . 0 0 "[ . 1 . 2]" 1
156 1 24 ALA HA 1 34 THR H . . 4.150 4.068 3.870 4.161 0.011 20 0 "[ . 1 . 2]" 1
157 1 55 THR HA 1 55 THR MG . . 3.360 2.689 1.970 3.206 . 0 0 "[ . 1 . 2]" 1
158 1 55 THR MG 1 57 ASP H . . 5.500 4.561 1.842 5.605 0.105 13 0 "[ . 1 . 2]" 1
159 1 35 CYS H 1 43 ASP HA . . 4.370 4.321 4.162 4.402 0.032 9 0 "[ . 1 . 2]" 1
160 1 26 TYR HA 1 27 ASP HB2 . . 5.500 4.112 4.073 4.156 . 0 0 "[ . 1 . 2]" 1
161 1 27 ASP HB2 1 33 ALA HA . . 5.500 4.303 4.171 4.408 . 0 0 "[ . 1 . 2]" 1
162 1 27 ASP HB3 1 30 LEU HB2 . . 4.490 3.871 3.586 4.199 . 0 0 "[ . 1 . 2]" 1
163 1 27 ASP HB2 1 33 ALA MB . . 5.500 5.433 5.344 5.528 0.028 14 0 "[ . 1 . 2]" 1
164 1 36 LYS HA 1 36 LYS QG . . 2.900 2.735 2.428 3.200 0.300 20 0 "[ . 1 . 2]" 1
165 1 36 LYS HA 1 36 LYS QE . . 4.380 2.644 1.948 3.532 . 0 0 "[ . 1 . 2]" 1
166 1 27 ASP H 1 32 ARG HB3 . . 5.500 5.504 5.397 5.625 0.125 6 0 "[ . 1 . 2]" 1
167 1 15 LYS QG 1 26 TYR HB2 . . 4.160 2.417 1.900 3.681 . 0 0 "[ . 1 . 2]" 1
168 1 25 LYS H 1 36 LYS QE . . 4.000 2.732 1.935 3.903 . 0 0 "[ . 1 . 2]" 1
169 1 19 ARG HG3 1 42 PHE HZ . . 5.260 3.277 2.739 3.607 . 0 0 "[ . 1 . 2]" 1
170 1 14 LEU QD 1 24 ALA H . . 3.270 3.064 2.800 3.287 0.017 17 0 "[ . 1 . 2]" 1
171 1 14 LEU QD 1 25 LYS H . . 4.090 3.174 2.443 3.740 . 0 0 "[ . 1 . 2]" 1
172 1 14 LEU QD 1 26 TYR H . . 2.910 2.601 2.104 2.917 0.007 5 0 "[ . 1 . 2]" 1
173 1 14 LEU H 1 14 LEU QD . . 3.820 2.259 1.948 3.087 . 0 0 "[ . 1 . 2]" 1
174 1 14 LEU HA 1 14 LEU QD . . 2.960 2.076 1.897 2.658 . 0 0 "[ . 1 . 2]" 1
175 1 42 PHE HB2 1 44 TYR QE . . 5.500 5.501 5.464 5.520 0.020 19 0 "[ . 1 . 2]" 1
176 1 41 GLY HA2 1 42 PHE HB3 . . 5.500 5.016 4.994 5.026 . 0 0 "[ . 1 . 2]" 1
177 1 32 ARG QG 1 52 TYR QB . . 5.500 5.461 5.238 5.529 0.029 19 0 "[ . 1 . 2]" 1
178 1 44 TYR HA 1 52 TYR QB . . 4.070 2.219 1.984 2.806 . 0 0 "[ . 1 . 2]" 1
179 1 14 LEU HA 1 14 LEU HG . . 3.760 3.359 2.379 3.705 . 0 0 "[ . 1 . 2]" 1
180 1 14 LEU HA 1 26 TYR H . . 3.000 2.860 2.410 3.063 0.063 17 0 "[ . 1 . 2]" 1
181 1 14 LEU HA 1 24 ALA MB . . 5.310 4.768 4.321 5.097 . 0 0 "[ . 1 . 2]" 1
182 1 25 LYS HA 1 25 LYS QD . . 3.310 2.368 2.044 3.107 . 0 0 "[ . 1 . 2]" 1
183 1 56 LYS QD 1 57 ASP H . . 5.500 4.099 1.869 5.483 . 0 0 "[ . 1 . 2]" 1
184 1 25 LYS QB 1 25 LYS QE . . 4.560 2.521 1.968 3.482 . 0 0 "[ . 1 . 2]" 1
185 1 25 LYS QB 1 36 LYS QE . . 5.240 2.313 1.895 3.196 . 0 0 "[ . 1 . 2]" 1
186 1 24 ALA MB 1 25 LYS QB . . 4.560 4.320 4.211 4.394 . 0 0 "[ . 1 . 2]" 1
187 1 19 ARG HA 1 20 CYS HB3 . . 5.500 5.157 5.038 5.243 . 0 0 "[ . 1 . 2]" 1
188 1 17 CYS HA 1 24 ALA MB . . 3.910 3.856 3.640 3.935 0.025 15 0 "[ . 1 . 2]" 1
189 1 17 CYS HB3 1 24 ALA MB . . 5.500 5.003 4.815 5.115 . 0 0 "[ . 1 . 2]" 1
190 1 24 ALA MB 1 36 LYS QE . . 5.500 4.683 3.991 5.432 . 0 0 "[ . 1 . 2]" 1
191 1 24 ALA MB 1 35 CYS HA . . 3.180 2.046 1.936 2.361 . 0 0 "[ . 1 . 2]" 1
192 1 24 ALA MB 1 35 CYS HB3 . . 4.620 4.243 4.072 4.508 . 0 0 "[ . 1 . 2]" 1
193 1 17 CYS HB2 1 24 ALA MB . . 3.740 3.523 3.296 3.663 . 0 0 "[ . 1 . 2]" 1
194 1 17 CYS HA 1 18 ILE MG . . 3.580 3.581 3.547 3.606 0.026 7 0 "[ . 1 . 2]" 1
195 1 18 ILE MG 1 49 LEU HB3 . . 3.460 2.041 1.883 2.212 . 0 0 "[ . 1 . 2]" 1
196 1 37 ARG HD2 1 40 CYS HB2 . . 5.120 4.701 2.679 5.124 0.004 2 0 "[ . 1 . 2]" 1
197 1 37 ARG HB3 1 40 CYS HB2 . . 3.780 2.219 1.992 2.433 . 0 0 "[ . 1 . 2]" 1
198 1 37 ARG HD3 1 40 CYS HB2 . . 5.120 4.291 3.113 5.094 . 0 0 "[ . 1 . 2]" 1
199 1 40 CYS HB3 1 42 PHE HB3 . . 5.360 4.294 4.205 4.340 . 0 0 "[ . 1 . 2]" 1
200 1 18 ILE HB 1 19 ARG H . . 5.500 4.325 4.284 4.387 . 0 0 "[ . 1 . 2]" 1
201 1 18 ILE HB 1 18 ILE MD . . 2.880 2.417 2.357 2.465 . 0 0 "[ . 1 . 2]" 1
202 1 35 CYS HB3 1 41 GLY HA2 . . 3.760 3.090 2.781 3.362 . 0 0 "[ . 1 . 2]" 1
203 1 35 CYS HB3 1 42 PHE H . . 4.100 2.470 2.366 2.598 . 0 0 "[ . 1 . 2]" 1
204 1 15 LYS H 1 15 LYS HE2 . . 5.500 5.069 3.314 5.580 0.080 17 0 "[ . 1 . 2]" 1
205 1 15 LYS HB2 1 15 LYS HE2 . . 5.160 4.160 2.668 5.196 0.036 17 0 "[ . 1 . 2]" 1
206 1 15 LYS HB2 1 15 LYS HE3 . . 5.160 4.013 2.067 5.053 . 0 0 "[ . 1 . 2]" 1
207 1 15 LYS HB3 1 15 LYS HE2 . . 5.160 3.504 2.170 5.196 0.036 5 0 "[ . 1 . 2]" 1
208 1 15 LYS HB3 1 15 LYS HE3 . . 5.160 3.412 2.106 4.550 . 0 0 "[ . 1 . 2]" 1
209 1 17 CYS HB3 1 19 ARG H . . 4.630 2.669 2.623 2.712 . 0 0 "[ . 1 . 2]" 1
210 1 17 CYS HB3 1 20 CYS H . . 3.830 2.583 2.425 2.745 . 0 0 "[ . 1 . 2]" 1
211 1 17 CYS HB3 1 22 SER QB . . 5.150 3.015 2.641 3.932 . 0 0 "[ . 1 . 2]" 1
212 1 14 LEU QD 1 25 LYS HA . . 3.290 2.212 1.850 2.815 . 0 0 "[ . 1 . 2]" 1
213 1 14 LEU HB2 1 14 LEU QD . . 2.770 2.213 2.032 2.509 . 0 0 "[ . 1 . 2]" 1
214 1 30 LEU HB3 1 30 LEU MD2 . . 3.610 2.399 2.372 2.428 . 0 0 "[ . 1 . 2]" 1
215 1 30 LEU HA 1 30 LEU MD2 . . 2.770 1.991 1.953 2.070 . 0 0 "[ . 1 . 2]" 1
216 1 54 THR MG 1 55 THR H . . 5.500 3.741 1.901 4.430 . 0 0 "[ . 1 . 2]" 1
217 1 27 ASP HB3 1 30 LEU MD2 . . 5.500 5.347 5.128 5.512 0.012 10 0 "[ . 1 . 2]" 1
218 1 29 TYR QB 1 30 LEU MD2 . . 3.950 2.865 2.622 3.013 . 0 0 "[ . 1 . 2]" 1
219 1 32 ARG HA 1 32 ARG HD3 . . 5.500 5.052 4.189 5.520 0.020 1 0 "[ . 1 . 2]" 1
220 1 16 ALA HA 1 22 SER H . . 4.520 3.626 3.325 4.177 . 0 0 "[ . 1 . 2]" 1
221 1 16 ALA HA 1 24 ALA H . . 4.870 4.006 3.645 4.260 . 0 0 "[ . 1 . 2]" 1
222 1 13 SER QB 1 14 LEU HA . . 4.560 4.128 3.725 4.552 . 0 0 "[ . 1 . 2]" 1
223 1 30 LEU HG 1 31 GLN H . . 4.820 4.802 4.739 4.848 0.028 13 0 "[ . 1 . 2]" 1
224 1 22 SER HA 1 23 PRO HD3 . . 3.150 2.345 2.333 2.352 . 0 0 "[ . 1 . 2]" 1
225 1 22 SER HA 1 23 PRO HG3 . . 4.620 4.538 4.523 4.547 . 0 0 "[ . 1 . 2]" 1
226 1 15 LYS H 1 15 LYS HD2 . . 5.500 3.943 2.956 5.541 0.041 9 0 "[ . 1 . 2]" 1
227 1 15 LYS H 1 15 LYS HD3 . . 5.500 4.304 3.085 5.088 . 0 0 "[ . 1 . 2]" 1
228 1 15 LYS HD3 1 33 ALA MB . . 5.500 4.024 3.347 4.808 . 0 0 "[ . 1 . 2]" 1
229 1 15 LYS HD2 1 26 TYR HB2 . . 5.500 3.266 2.000 4.675 . 0 0 "[ . 1 . 2]" 1
230 1 15 LYS HD3 1 26 TYR HB2 . . 5.500 2.980 2.004 4.745 . 0 0 "[ . 1 . 2]" 1
231 1 15 LYS HD2 1 26 TYR QD . . 5.500 4.150 3.277 4.870 . 0 0 "[ . 1 . 2]" 1
232 1 15 LYS HD3 1 26 TYR QD . . 5.500 3.734 2.990 5.502 0.002 8 0 "[ . 1 . 2]" 1
233 1 56 LYS QE 1 57 ASP H . . 5.500 4.278 2.440 5.334 . 0 0 "[ . 1 . 2]" 1
234 1 46 THR MG 1 47 LYS H . . 3.760 2.505 2.147 2.678 . 0 0 "[ . 1 . 2]" 1
235 1 27 ASP H 1 46 THR MG . . 4.200 3.841 3.554 4.209 0.009 17 0 "[ . 1 . 2]" 1
236 1 29 TYR QB 1 30 LEU HA . . 4.120 4.087 4.044 4.106 . 0 0 "[ . 1 . 2]" 1
237 1 29 TYR QB 1 30 LEU HG . . 3.940 2.397 2.359 2.439 . 0 0 "[ . 1 . 2]" 1
238 1 16 ALA MB 1 21 ASN HA . . 3.190 2.367 2.056 2.631 . 0 0 "[ . 1 . 2]" 1
239 1 56 LYS HA 1 56 LYS QE . . 4.520 3.662 1.979 4.496 . 0 0 "[ . 1 . 2]" 1
240 1 56 LYS HA 1 56 LYS QB . . 2.730 2.449 2.305 2.538 . 0 0 "[ . 1 . 2]" 1
241 1 56 LYS HA 1 56 LYS QG . . 3.420 2.365 2.089 2.972 . 0 0 "[ . 1 . 2]" 1
242 1 20 CYS HA 1 20 CYS HB3 . . 2.960 2.374 2.360 2.422 . 0 0 "[ . 1 . 2]" 1
243 1 17 CYS HB3 1 20 CYS HA . . 5.370 5.125 4.975 5.217 . 0 0 "[ . 1 . 2]" 1
244 1 20 CYS HA 1 20 CYS HB2 . . 2.840 2.539 2.484 2.558 . 0 0 "[ . 1 . 2]" 1
245 1 15 LYS HB2 1 15 LYS QZ . . 5.500 4.560 3.317 5.131 . 0 0 "[ . 1 . 2]" 1
246 1 15 LYS HB3 1 15 LYS QZ . . 5.500 3.978 1.895 5.118 . 0 0 "[ . 1 . 2]" 1
247 1 15 LYS HB2 1 33 ALA MB . . 4.850 2.536 2.067 3.052 . 0 0 "[ . 1 . 2]" 1
248 1 36 LYS HA 1 36 LYS QD . . 3.350 2.454 1.989 3.166 . 0 0 "[ . 1 . 2]" 1
249 1 52 TYR QE 1 54 THR HA . . 4.730 4.478 3.579 4.795 0.065 18 0 "[ . 1 . 2]" 1
250 1 44 TYR H 1 44 TYR QD . . 3.330 2.916 2.846 2.989 . 0 0 "[ . 1 . 2]" 1
251 1 44 TYR QD 1 49 LEU H . . 4.880 4.327 3.968 4.768 . 0 0 "[ . 1 . 2]" 1
252 1 44 TYR QD 1 45 CYS H . . 4.300 3.752 3.369 4.009 . 0 0 "[ . 1 . 2]" 1
253 1 35 CYS H 1 42 PHE H . . 4.080 3.037 2.887 3.247 . 0 0 "[ . 1 . 2]" 1
254 1 42 PHE H 1 42 PHE QE . . 5.500 3.866 3.850 3.875 . 0 0 "[ . 1 . 2]" 1
255 1 40 CYS HB3 1 42 PHE H . . 3.950 3.168 3.105 3.211 . 0 0 "[ . 1 . 2]" 1
256 1 35 CYS HB2 1 42 PHE H . . 3.860 3.623 3.405 3.757 . 0 0 "[ . 1 . 2]" 1
257 1 42 PHE H 1 42 PHE HB3 . . 3.220 3.146 3.120 3.159 . 0 0 "[ . 1 . 2]" 1
258 1 42 PHE H 1 42 PHE QD . . 4.380 1.976 1.939 2.009 . 0 0 "[ . 1 . 2]" 1
259 1 42 PHE HA 1 43 ASP H . . 2.760 2.260 2.228 2.292 . 0 0 "[ . 1 . 2]" 1
260 1 43 ASP H 1 43 ASP HB2 . . 3.720 3.469 2.351 3.662 . 0 0 "[ . 1 . 2]" 1
261 1 42 PHE HB2 1 43 ASP H . . 3.910 2.829 2.729 2.929 . 0 0 "[ . 1 . 2]" 1
262 1 34 THR HA 1 43 ASP H . . 5.300 5.059 4.729 5.310 0.010 19 0 "[ . 1 . 2]" 1
263 1 43 ASP H 1 43 ASP HB3 . . 3.720 2.719 2.203 3.645 . 0 0 "[ . 1 . 2]" 1
264 1 45 CYS H 1 52 TYR HA . . 3.790 2.956 2.626 3.274 . 0 0 "[ . 1 . 2]" 1
265 1 45 CYS H 1 51 ASN HA . . 4.400 4.198 4.040 4.413 0.013 18 0 "[ . 1 . 2]" 1
266 1 44 TYR HA 1 45 CYS H . . 2.970 2.338 2.256 2.486 . 0 0 "[ . 1 . 2]" 1
267 1 45 CYS H 1 45 CYS HB2 . . 3.290 2.179 2.084 2.463 . 0 0 "[ . 1 . 2]" 1
268 1 44 TYR HB3 1 45 CYS H . . 3.880 3.813 3.598 3.926 0.046 8 0 "[ . 1 . 2]" 1
269 1 45 CYS H 1 52 TYR QD . . 4.310 3.231 2.824 3.563 . 0 0 "[ . 1 . 2]" 1
270 1 44 TYR HB2 1 45 CYS H . . 3.880 2.595 2.245 2.816 . 0 0 "[ . 1 . 2]" 1
271 1 45 CYS H 1 45 CYS HB3 . . 3.290 3.099 2.916 3.588 0.298 17 0 "[ . 1 . 2]" 1
272 1 45 CYS H 1 52 TYR QB . . 4.180 3.285 2.693 3.983 . 0 0 "[ . 1 . 2]" 1
273 1 51 ASN H 1 51 ASN HB2 . . 2.920 2.564 2.231 2.767 . 0 0 "[ . 1 . 2]" 1
274 1 50 CYS HA 1 51 ASN H . . 2.800 2.580 2.428 2.672 . 0 0 "[ . 1 . 2]" 1
275 1 51 ASN H 1 51 ASN HB3 . . 3.720 3.577 3.524 3.594 . 0 0 "[ . 1 . 2]" 1
276 1 57 ASP HA 1 58 CYS H . . 2.930 2.265 2.140 2.610 . 0 0 "[ . 1 . 2]" 1
277 1 19 ARG H 1 19 ARG HB3 . . 3.880 3.674 3.650 3.712 . 0 0 "[ . 1 . 2]" 1
278 1 17 CYS HA 1 19 ARG H . . 4.030 3.791 3.721 3.828 . 0 0 "[ . 1 . 2]" 1
279 1 19 ARG H 1 19 ARG HG2 . . 3.360 3.222 3.081 3.347 . 0 0 "[ . 1 . 2]" 1
280 1 19 ARG H 1 19 ARG HB2 . . 3.070 2.538 2.494 2.600 . 0 0 "[ . 1 . 2]" 1
281 1 18 ILE MD 1 19 ARG H . . 4.900 4.705 4.644 4.813 . 0 0 "[ . 1 . 2]" 1
282 1 18 ILE H 1 19 ARG H . . 3.380 2.551 2.521 2.607 . 0 0 "[ . 1 . 2]" 1
283 1 19 ARG H 1 19 ARG HG3 . . 3.340 2.776 2.668 2.878 . 0 0 "[ . 1 . 2]" 1
284 1 18 ILE MG 1 19 ARG H . . 4.250 4.183 4.140 4.224 . 0 0 "[ . 1 . 2]" 1
285 1 17 CYS HB2 1 19 ARG H . . 4.130 4.053 4.033 4.096 . 0 0 "[ . 1 . 2]" 1
286 1 19 ARG H 1 42 PHE HZ . . 4.740 4.592 4.382 4.754 0.014 13 0 "[ . 1 . 2]" 1
287 1 24 ALA MB 1 34 THR H . . 3.230 2.808 2.543 3.079 . 0 0 "[ . 1 . 2]" 1
288 1 33 ALA HA 1 34 THR H . . 2.540 2.196 2.163 2.224 . 0 0 "[ . 1 . 2]" 1
289 1 34 THR H 1 34 THR HB . . 3.400 3.250 3.110 3.396 . 0 0 "[ . 1 . 2]" 1
290 1 33 ALA MB 1 34 THR H . . 3.220 2.963 2.841 3.094 . 0 0 "[ . 1 . 2]" 1
291 1 25 LYS QB 1 34 THR H . . 3.520 3.087 2.989 3.275 . 0 0 "[ . 1 . 2]" 1
292 1 25 LYS QG 1 34 THR H . . 4.990 4.383 3.968 5.042 0.052 14 0 "[ . 1 . 2]" 1
293 1 15 LYS H 1 15 LYS HE3 . . 5.500 4.800 4.137 5.516 0.016 5 0 "[ . 1 . 2]" 1
294 1 15 LYS H 1 24 ALA MB . . 4.310 3.111 2.620 3.383 . 0 0 "[ . 1 . 2]" 1
295 1 15 LYS H 1 15 LYS QZ . . 5.500 5.173 4.083 5.528 0.028 12 0 "[ . 1 . 2]" 1
296 1 45 CYS H 1 53 HIS HD2 . . 5.500 5.492 5.347 5.529 0.029 8 0 "[ . 1 . 2]" 1
297 1 14 LEU HB3 1 15 LYS H . . 3.120 2.681 2.343 3.129 0.009 17 0 "[ . 1 . 2]" 1
298 1 14 LEU HB2 1 15 LYS H . . 4.140 3.923 3.450 4.178 0.038 17 0 "[ . 1 . 2]" 1
299 1 15 LYS H 1 15 LYS HB2 . . 3.710 2.489 2.194 2.715 . 0 0 "[ . 1 . 2]" 1
300 1 14 LEU QD 1 15 LYS H . . 3.750 3.208 2.767 3.757 0.007 3 0 "[ . 1 . 2]" 1
301 1 14 LEU HA 1 15 LYS H . . 2.660 2.323 2.174 2.442 . 0 0 "[ . 1 . 2]" 1
302 1 15 LYS H 1 15 LYS QG . . 4.150 2.892 2.033 4.108 . 0 0 "[ . 1 . 2]" 1
303 1 15 LYS H 1 15 LYS HB3 . . 3.710 3.522 2.917 3.741 0.031 3 0 "[ . 1 . 2]" 1
304 1 34 THR H 1 35 CYS H . . 4.430 4.187 4.026 4.290 . 0 0 "[ . 1 . 2]" 1
305 1 35 CYS H 1 35 CYS HB2 . . 3.010 2.440 2.313 2.519 . 0 0 "[ . 1 . 2]" 1
306 1 24 ALA MB 1 35 CYS H . . 3.440 2.952 2.690 3.344 . 0 0 "[ . 1 . 2]" 1
307 1 35 CYS H 1 44 TYR QE . . 4.380 2.031 1.940 2.279 . 0 0 "[ . 1 . 2]" 1
308 1 35 CYS H 1 35 CYS HB3 . . 3.000 2.620 2.535 2.767 . 0 0 "[ . 1 . 2]" 1
309 1 34 THR HA 1 35 CYS H . . 2.890 2.152 2.141 2.187 . 0 0 "[ . 1 . 2]" 1
310 1 55 THR H 1 56 LYS H . . 5.500 2.952 1.885 4.461 . 0 0 "[ . 1 . 2]" 1
311 1 57 ASP H 1 57 ASP HB2 . . 3.690 3.023 2.382 3.701 0.011 5 0 "[ . 1 . 2]" 1
312 1 57 ASP H 1 57 ASP HB3 . . 3.690 3.295 2.668 3.690 0.000 17 0 "[ . 1 . 2]" 1
313 1 56 LYS QB 1 57 ASP H . . 3.430 2.645 1.982 3.600 0.170 15 0 "[ . 1 . 2]" 1
314 1 56 LYS QG 1 57 ASP H . . 4.630 3.526 1.932 4.706 0.076 2 0 "[ . 1 . 2]" 1
315 1 51 ASN HA 1 51 ASN HD21 . . 4.640 3.406 2.087 4.151 . 0 0 "[ . 1 . 2]" 1
316 1 31 GLN HA 1 31 GLN HE21 . . 5.300 3.861 2.633 4.287 . 0 0 "[ . 1 . 2]" 1
317 1 14 LEU HG 1 24 ALA H . . 5.440 4.428 3.700 5.058 . 0 0 "[ . 1 . 2]" 1
318 1 24 ALA H 1 36 LYS QG . . 5.500 4.778 4.427 5.593 0.093 17 0 "[ . 1 . 2]" 1
319 1 23 PRO HA 1 24 ALA H . . 2.640 2.224 2.151 2.316 . 0 0 "[ . 1 . 2]" 1
320 1 24 ALA H 1 25 LYS H . . 4.800 4.438 4.330 4.512 . 0 0 "[ . 1 . 2]" 1
321 1 23 PRO HB3 1 24 ALA H . . 4.650 4.328 4.072 4.470 . 0 0 "[ . 1 . 2]" 1
322 1 14 LEU HB3 1 24 ALA H . . 4.310 2.676 2.051 2.978 . 0 0 "[ . 1 . 2]" 1
323 1 23 PRO HB2 1 24 ALA H . . 4.650 3.984 3.637 4.164 . 0 0 "[ . 1 . 2]" 1
324 1 17 CYS H 1 24 ALA H . . 4.350 4.264 4.015 4.422 0.072 17 0 "[ . 1 . 2]" 1
325 1 14 LEU HA 1 24 ALA H . . 4.610 4.253 3.777 4.614 0.004 5 0 "[ . 1 . 2]" 1
326 1 24 ALA H 1 24 ALA MB . . 2.900 2.342 2.236 2.477 . 0 0 "[ . 1 . 2]" 1
327 1 55 THR MG 1 56 LYS H . . 4.340 2.725 1.897 4.231 . 0 0 "[ . 1 . 2]" 1
328 1 25 LYS H 1 33 ALA HA . . 5.010 4.882 4.628 5.037 0.027 12 0 "[ . 1 . 2]" 1
329 1 27 ASP H 1 28 CYS H . . 4.730 3.872 3.774 3.983 . 0 0 "[ . 1 . 2]" 1
330 1 56 LYS H 1 56 LYS QG . . 4.220 3.477 2.266 4.255 0.035 7 0 "[ . 1 . 2]" 1
331 1 25 LYS H 1 35 CYS HA . . 4.120 4.007 3.779 4.122 0.002 13 0 "[ . 1 . 2]" 1
332 1 25 LYS H 1 34 THR HB . . 4.050 3.606 3.368 3.832 . 0 0 "[ . 1 . 2]" 1
333 1 25 LYS H 1 25 LYS QZ . . 5.500 5.223 4.601 5.496 . 0 0 "[ . 1 . 2]" 1
334 1 24 ALA HA 1 25 LYS H . . 2.620 2.160 2.140 2.209 . 0 0 "[ . 1 . 2]" 1
335 1 24 ALA MB 1 25 LYS H . . 3.260 3.089 2.933 3.220 . 0 0 "[ . 1 . 2]" 1
336 1 45 CYS HB2 1 50 CYS H . . 4.090 3.701 2.106 4.090 0.000 3 0 "[ . 1 . 2]" 1
337 1 49 LEU QD 1 50 CYS H . . 4.480 4.214 4.001 4.377 . 0 0 "[ . 1 . 2]" 1
338 1 49 LEU HA 1 50 CYS H . . 3.480 2.775 2.425 3.009 . 0 0 "[ . 1 . 2]" 1
339 1 26 TYR QD 1 31 GLN H . . 5.500 5.451 5.306 5.529 0.029 9 0 "[ . 1 . 2]" 1
340 1 45 CYS HB3 1 50 CYS H . . 4.090 3.322 2.863 3.828 . 0 0 "[ . 1 . 2]" 1
341 1 25 LYS QG 1 26 TYR H . . 4.120 3.726 3.379 4.123 0.003 5 0 "[ . 1 . 2]" 1
342 1 25 LYS H 1 26 TYR H . . 4.530 4.346 4.263 4.420 . 0 0 "[ . 1 . 2]" 1
343 1 25 LYS QD 1 26 TYR H . . 3.940 2.972 2.390 3.949 0.009 5 0 "[ . 1 . 2]" 1
344 1 25 LYS HA 1 26 TYR H . . 2.690 2.167 2.145 2.198 . 0 0 "[ . 1 . 2]" 1
345 1 26 TYR H 1 26 TYR HB2 . . 3.160 2.844 2.734 2.939 . 0 0 "[ . 1 . 2]" 1
346 1 26 TYR H 1 26 TYR QD . . 4.160 4.180 4.131 4.196 0.036 3 0 "[ . 1 . 2]" 1
347 1 25 LYS QB 1 26 TYR H . . 4.080 3.911 3.778 3.986 . 0 0 "[ . 1 . 2]" 1
348 1 21 ASN H 1 21 ASN HD21 . . 5.500 4.134 3.142 5.253 . 0 0 "[ . 1 . 2]" 1
349 1 21 ASN H 1 21 ASN HB3 . . 4.140 3.825 2.976 4.054 . 0 0 "[ . 1 . 2]" 1
350 1 18 ILE H 1 21 ASN H . . 4.680 4.724 4.670 4.770 0.090 12 0 "[ . 1 . 2]" 1
351 1 17 CYS HB3 1 21 ASN H . . 3.580 2.824 2.662 3.055 . 0 0 "[ . 1 . 2]" 1
352 1 16 ALA MB 1 21 ASN H . . 4.460 4.276 4.031 4.479 0.019 7 0 "[ . 1 . 2]" 1
353 1 21 ASN H 1 21 ASN HB2 . . 4.140 3.594 2.973 3.973 . 0 0 "[ . 1 . 2]" 1
354 1 21 ASN H 1 21 ASN HA . . 2.530 2.282 2.276 2.298 . 0 0 "[ . 1 . 2]" 1
355 1 25 LYS H 1 25 LYS QB . . 2.970 2.200 2.040 2.256 . 0 0 "[ . 1 . 2]" 1
356 1 48 CYS H 1 48 CYS HB2 . . 3.910 3.173 2.413 3.715 . 0 0 "[ . 1 . 2]" 1
357 1 45 CYS HB2 1 48 CYS H . . 4.430 4.132 2.970 4.432 0.002 12 0 "[ . 1 . 2]" 1
358 1 47 LYS QG 1 48 CYS H . . 3.850 3.759 3.557 3.868 0.018 18 0 "[ . 1 . 2]" 1
359 1 47 LYS H 1 48 CYS H . . 2.900 2.618 2.199 2.913 0.013 9 0 "[ . 1 . 2]" 1
360 1 48 CYS H 1 49 LEU QD . . 5.090 4.614 4.108 5.094 0.004 5 0 "[ . 1 . 2]" 1
361 1 48 CYS H 1 49 LEU HA . . 5.040 4.424 4.070 4.733 . 0 0 "[ . 1 . 2]" 1
362 1 48 CYS H 1 48 CYS HB3 . . 3.910 3.240 2.647 3.778 . 0 0 "[ . 1 . 2]" 1
363 1 45 CYS HB3 1 48 CYS H . . 4.430 2.529 2.047 2.848 . 0 0 "[ . 1 . 2]" 1
364 1 47 LYS QB 1 48 CYS H . . 3.070 2.236 1.938 2.640 . 0 0 "[ . 1 . 2]" 1
365 1 32 ARG HE 1 32 ARG QG . . 3.400 2.735 2.380 3.232 . 0 0 "[ . 1 . 2]" 1
366 1 32 ARG HB3 1 32 ARG HE . . 3.900 2.818 2.308 3.256 . 0 0 "[ . 1 . 2]" 1
367 1 32 ARG HA 1 32 ARG HE . . 5.210 4.785 4.463 5.123 . 0 0 "[ . 1 . 2]" 1
368 1 32 ARG HE 1 52 TYR QD . . 3.950 3.699 3.160 3.946 . 0 0 "[ . 1 . 2]" 1
369 1 32 ARG HB2 1 32 ARG HE . . 3.900 2.573 2.244 2.964 . 0 0 "[ . 1 . 2]" 1
370 1 32 ARG HE 1 52 TYR QB . . 4.290 4.083 3.797 4.292 0.002 6 0 "[ . 1 . 2]" 1
371 1 52 TYR QD 1 53 HIS H . . 3.920 2.957 2.656 3.436 . 0 0 "[ . 1 . 2]" 1
372 1 52 TYR QB 1 53 HIS H . . 4.430 3.284 3.000 3.600 . 0 0 "[ . 1 . 2]" 1
373 1 31 GLN HB2 1 47 LYS H . . 5.190 4.959 4.649 5.200 0.010 17 0 "[ . 1 . 2]" 1
374 1 47 LYS H 1 47 LYS QG . . 3.040 2.161 1.942 2.374 . 0 0 "[ . 1 . 2]" 1
375 1 45 CYS HA 1 47 LYS H . . 4.050 3.604 3.474 3.923 . 0 0 "[ . 1 . 2]" 1
376 1 31 GLN HA 1 47 LYS H . . 5.500 5.521 5.501 5.563 0.063 20 0 "[ . 1 . 2]" 1
377 1 47 LYS H 1 47 LYS QD . . 4.260 3.644 3.154 4.271 0.011 19 0 "[ . 1 . 2]" 1
378 1 47 LYS H 1 49 LEU H . . 3.250 3.276 3.215 3.309 0.059 20 0 "[ . 1 . 2]" 1
379 1 47 LYS H 1 47 LYS QB . . 2.960 2.518 2.378 2.613 . 0 0 "[ . 1 . 2]" 1
380 1 38 GLU H 1 38 GLU QG . . 4.160 3.117 2.051 4.059 . 0 0 "[ . 1 . 2]" 1
381 1 38 GLU H 1 38 GLU HB3 . . 3.850 3.116 2.429 3.628 . 0 0 "[ . 1 . 2]" 1
382 1 37 ARG HA 1 38 GLU H . . 3.260 2.184 2.140 2.411 . 0 0 "[ . 1 . 2]" 1
383 1 38 GLU H 1 38 GLU HB2 . . 3.850 2.486 2.138 3.664 . 0 0 "[ . 1 . 2]" 1
384 1 19 ARG HB3 1 20 CYS H . . 3.370 3.227 3.015 3.387 0.017 6 0 "[ . 1 . 2]" 1
385 1 19 ARG H 1 20 CYS H . . 2.910 2.533 2.364 2.687 . 0 0 "[ . 1 . 2]" 1
386 1 20 CYS H 1 20 CYS HB3 . . 3.630 3.330 3.237 3.427 . 0 0 "[ . 1 . 2]" 1
387 1 19 ARG HG2 1 20 CYS H . . 4.640 4.557 4.467 4.622 . 0 0 "[ . 1 . 2]" 1
388 1 19 ARG HB2 1 20 CYS H . . 3.400 2.093 1.940 2.273 . 0 0 "[ . 1 . 2]" 1
389 1 19 ARG HG3 1 20 CYS H . . 4.490 4.021 3.914 4.163 . 0 0 "[ . 1 . 2]" 1
390 1 51 ASN HA 1 51 ASN HD22 . . 4.640 4.142 3.558 4.613 . 0 0 "[ . 1 . 2]" 1
391 1 18 ILE H 1 18 ILE HG13 . . 3.430 3.141 3.071 3.236 . 0 0 "[ . 1 . 2]" 1
392 1 17 CYS HA 1 18 ILE H . . 2.750 2.298 2.245 2.330 . 0 0 "[ . 1 . 2]" 1
393 1 18 ILE H 1 44 TYR QE . . 4.440 4.339 3.757 4.469 0.029 12 0 "[ . 1 . 2]" 1
394 1 18 ILE H 1 20 CYS H . . 5.300 4.871 4.695 5.043 . 0 0 "[ . 1 . 2]" 1
395 1 18 ILE H 1 18 ILE MD . . 3.740 3.612 3.578 3.651 . 0 0 "[ . 1 . 2]" 1
396 1 18 ILE H 1 18 ILE HG12 . . 3.430 1.998 1.946 2.074 . 0 0 "[ . 1 . 2]" 1
397 1 17 CYS HB3 1 18 ILE H . . 4.070 3.627 3.584 3.695 . 0 0 "[ . 1 . 2]" 1
398 1 17 CYS H 1 18 ILE H . . 4.740 4.643 4.632 4.647 . 0 0 "[ . 1 . 2]" 1
399 1 18 ILE H 1 18 ILE MG . . 3.000 2.368 2.299 2.439 . 0 0 "[ . 1 . 2]" 1
400 1 18 ILE H 1 18 ILE HB . . 3.680 3.643 3.639 3.651 . 0 0 "[ . 1 . 2]" 1
401 1 17 CYS HB2 1 18 ILE H . . 4.340 4.057 3.994 4.168 . 0 0 "[ . 1 . 2]" 1
402 1 21 ASN HA 1 21 ASN HD22 . . 5.020 4.300 3.524 5.081 0.061 12 0 "[ . 1 . 2]" 1
403 1 55 THR H 1 55 THR MG . . 4.570 2.812 1.903 4.043 . 0 0 "[ . 1 . 2]" 1
404 1 22 SER H 1 23 PRO HD3 . . 5.160 5.087 5.062 5.097 . 0 0 "[ . 1 . 2]" 1
405 1 22 SER H 1 23 PRO HD2 . . 5.160 4.756 4.730 4.772 . 0 0 "[ . 1 . 2]" 1
406 1 17 CYS HB3 1 22 SER H . . 3.240 2.017 1.936 2.138 . 0 0 "[ . 1 . 2]" 1
407 1 16 ALA MB 1 22 SER H . . 4.720 4.169 3.960 4.397 . 0 0 "[ . 1 . 2]" 1
408 1 17 CYS H 1 22 SER H . . 3.670 2.160 1.888 2.832 . 0 0 "[ . 1 . 2]" 1
409 1 22 SER H 1 22 SER QB . . 2.780 2.286 2.065 2.915 0.135 13 0 "[ . 1 . 2]" 1
410 1 17 CYS HB2 1 22 SER H . . 2.850 2.462 2.302 2.865 0.015 17 0 "[ . 1 . 2]" 1
411 1 21 ASN HA 1 22 SER H . . 3.250 2.563 2.371 2.887 . 0 0 "[ . 1 . 2]" 1
412 1 31 GLN HA 1 31 GLN HE22 . . 5.300 4.523 3.085 5.147 . 0 0 "[ . 1 . 2]" 1
413 1 40 CYS H 1 40 CYS HB3 . . 3.550 3.424 3.364 3.561 0.011 20 0 "[ . 1 . 2]" 1
414 1 38 GLU HA 1 40 CYS H . . 4.430 4.001 3.718 4.420 . 0 0 "[ . 1 . 2]" 1
415 1 37 ARG HB3 1 40 CYS H . . 4.150 2.605 2.356 2.956 . 0 0 "[ . 1 . 2]" 1
416 1 40 CYS H 1 40 CYS HB2 . . 3.640 2.331 2.153 2.619 . 0 0 "[ . 1 . 2]" 1
417 1 17 CYS H 1 24 ALA MB . . 3.800 3.655 3.405 3.806 0.006 15 0 "[ . 1 . 2]" 1
418 1 17 CYS H 1 22 SER QB . . 4.330 3.733 3.472 4.108 . 0 0 "[ . 1 . 2]" 1
419 1 17 CYS H 1 17 CYS HB3 . . 3.180 2.792 2.719 2.858 . 0 0 "[ . 1 . 2]" 1
420 1 16 ALA H 1 17 CYS H . . 4.540 4.269 4.099 4.470 . 0 0 "[ . 1 . 2]" 1
421 1 17 CYS H 1 17 CYS HB2 . . 2.950 2.296 2.245 2.349 . 0 0 "[ . 1 . 2]" 1
422 1 16 ALA HA 1 17 CYS H . . 2.540 2.149 2.141 2.163 . 0 0 "[ . 1 . 2]" 1
423 1 31 GLN H 1 31 GLN HB2 . . 3.660 3.398 3.345 3.494 . 0 0 "[ . 1 . 2]" 1
424 1 27 ASP HB3 1 31 GLN H . . 4.550 4.107 4.047 4.179 . 0 0 "[ . 1 . 2]" 1
425 1 30 LEU HB3 1 31 GLN H . . 4.570 4.428 4.412 4.441 . 0 0 "[ . 1 . 2]" 1
426 1 31 GLN H 1 31 GLN QG . . 3.150 2.985 2.555 3.150 0.000 3 0 "[ . 1 . 2]" 1
427 1 31 GLN H 1 31 GLN HA . . 2.740 2.280 2.278 2.282 . 0 0 "[ . 1 . 2]" 1
428 1 30 LEU HB2 1 31 GLN H . . 4.650 3.819 3.778 3.855 . 0 0 "[ . 1 . 2]" 1
429 1 28 CYS HA 1 31 GLN H . . 3.610 2.932 2.869 3.006 . 0 0 "[ . 1 . 2]" 1
430 1 31 GLN H 1 31 GLN HB3 . . 4.180 4.039 4.011 4.051 . 0 0 "[ . 1 . 2]" 1
431 1 30 LEU MD2 1 31 GLN H . . 4.660 4.473 4.422 4.499 . 0 0 "[ . 1 . 2]" 1
432 1 29 TYR QB 1 31 GLN H . . 4.640 4.225 4.169 4.280 . 0 0 "[ . 1 . 2]" 1
433 1 51 ASN HA 1 52 TYR H . . 2.950 2.155 2.140 2.223 . 0 0 "[ . 1 . 2]" 1
434 1 44 TYR HA 1 52 TYR H . . 3.140 2.192 1.945 2.617 . 0 0 "[ . 1 . 2]" 1
435 1 51 ASN HB2 1 52 TYR H . . 4.580 4.233 4.033 4.431 . 0 0 "[ . 1 . 2]" 1
436 1 44 TYR HB3 1 52 TYR H . . 4.490 3.667 3.366 4.037 . 0 0 "[ . 1 . 2]" 1
437 1 52 TYR H 1 52 TYR QD . . 4.410 4.100 3.938 4.230 . 0 0 "[ . 1 . 2]" 1
438 1 52 TYR H 1 52 TYR QB . . 3.010 2.218 2.154 2.301 . 0 0 "[ . 1 . 2]" 1
439 1 51 ASN HB3 1 52 TYR H . . 3.710 3.370 2.951 3.627 . 0 0 "[ . 1 . 2]" 1
440 1 44 TYR HB2 1 52 TYR H . . 4.490 3.941 3.576 4.488 . 0 0 "[ . 1 . 2]" 1
441 1 29 TYR H 1 29 TYR QE . . 5.500 5.515 5.494 5.533 0.033 15 0 "[ . 1 . 2]" 1
442 1 29 TYR H 1 30 LEU H . . 2.970 2.902 2.870 2.936 . 0 0 "[ . 1 . 2]" 1
443 1 29 TYR H 1 29 TYR QB . . 2.820 2.049 2.047 2.050 . 0 0 "[ . 1 . 2]" 1
444 1 32 ARG H 1 32 ARG QG . . 4.790 2.261 1.947 2.387 . 0 0 "[ . 1 . 2]" 1
445 1 26 TYR QE 1 32 ARG H . . 3.750 3.656 3.347 3.766 0.016 15 0 "[ . 1 . 2]" 1
446 1 32 ARG H 1 32 ARG HD2 . . 4.730 4.244 3.825 4.738 0.008 14 0 "[ . 1 . 2]" 1
447 1 27 ASP HB2 1 32 ARG H . . 3.680 3.463 3.279 3.645 . 0 0 "[ . 1 . 2]" 1
448 1 32 ARG H 1 32 ARG HB3 . . 4.100 3.065 2.885 3.332 . 0 0 "[ . 1 . 2]" 1
449 1 26 TYR HA 1 32 ARG H . . 5.250 4.884 4.741 5.007 . 0 0 "[ . 1 . 2]" 1
450 1 32 ARG H 1 33 ALA HA . . 5.500 4.888 4.775 4.987 . 0 0 "[ . 1 . 2]" 1
451 1 32 ARG H 1 32 ARG HE . . 5.500 5.296 4.891 5.520 0.020 15 0 "[ . 1 . 2]" 1
452 1 31 GLN HA 1 32 ARG H . . 2.950 2.680 2.610 2.752 . 0 0 "[ . 1 . 2]" 1
453 1 30 LEU HB2 1 32 ARG H . . 4.350 3.696 3.515 3.877 . 0 0 "[ . 1 . 2]" 1
454 1 31 GLN H 1 32 ARG H . . 3.190 2.902 2.849 2.962 . 0 0 "[ . 1 . 2]" 1
455 1 28 CYS HA 1 32 ARG H . . 4.590 4.303 4.149 4.464 . 0 0 "[ . 1 . 2]" 1
456 1 27 ASP HB3 1 32 ARG H . . 3.690 3.386 3.197 3.536 . 0 0 "[ . 1 . 2]" 1
457 1 27 ASP H 1 32 ARG H . . 3.410 3.089 2.970 3.211 . 0 0 "[ . 1 . 2]" 1
458 1 32 ARG H 1 32 ARG HB2 . . 4.100 3.812 3.747 3.901 . 0 0 "[ . 1 . 2]" 1
459 1 32 ARG H 1 33 ALA H . . 4.670 4.463 4.385 4.502 . 0 0 "[ . 1 . 2]" 1
460 1 32 ARG H 1 32 ARG HD3 . . 4.730 4.494 4.062 4.681 . 0 0 "[ . 1 . 2]" 1
461 1 58 CYS H 1 58 CYS HB2 . . 3.740 2.694 2.382 3.099 . 0 0 "[ . 1 . 2]" 1
462 1 58 CYS H 1 58 CYS HB3 . . 3.740 2.529 2.377 3.725 . 0 0 "[ . 1 . 2]" 1
463 1 14 LEU H 1 14 LEU HG . . 4.110 3.841 2.587 4.138 0.028 18 0 "[ . 1 . 2]" 1
464 1 13 SER QB 1 14 LEU H . . 3.480 3.225 2.099 3.609 0.129 5 0 "[ . 1 . 2]" 1
465 1 14 LEU H 1 14 LEU HB3 . . 3.880 3.546 3.440 3.709 . 0 0 "[ . 1 . 2]" 1
466 1 14 LEU H 1 14 LEU HB2 . . 3.210 2.285 2.127 2.561 . 0 0 "[ . 1 . 2]" 1
467 1 27 ASP H 1 27 ASP HB2 . . 3.440 2.483 2.394 2.590 . 0 0 "[ . 1 . 2]" 1
468 1 27 ASP H 1 27 ASP HB3 . . 3.590 3.423 3.323 3.558 . 0 0 "[ . 1 . 2]" 1
469 1 27 ASP H 1 33 ALA MB . . 4.510 4.050 3.909 4.165 . 0 0 "[ . 1 . 2]" 1
470 1 27 ASP H 1 32 ARG HB2 . . 5.500 5.360 5.099 5.532 0.032 13 0 "[ . 1 . 2]" 1
471 1 26 TYR HB2 1 27 ASP H . . 4.090 4.066 3.850 4.117 0.027 18 0 "[ . 1 . 2]" 1
472 1 43 ASP H 1 44 TYR H . . 4.620 4.565 4.551 4.574 . 0 0 "[ . 1 . 2]" 1
473 1 44 TYR H 1 45 CYS H . . 4.510 4.323 4.272 4.382 . 0 0 "[ . 1 . 2]" 1
474 1 34 THR MG 1 44 TYR H . . 4.380 3.925 3.486 4.195 . 0 0 "[ . 1 . 2]" 1
475 1 44 TYR H 1 44 TYR QE . . 4.410 4.361 4.281 4.419 0.009 17 0 "[ . 1 . 2]" 1
476 1 33 ALA MB 1 44 TYR H . . 4.660 4.356 3.976 4.671 0.011 13 0 "[ . 1 . 2]" 1
477 1 43 ASP HA 1 44 TYR H . . 2.880 2.212 2.199 2.223 . 0 0 "[ . 1 . 2]" 1
478 1 34 THR HA 1 44 TYR H . . 4.120 3.879 3.570 4.098 . 0 0 "[ . 1 . 2]" 1
479 1 44 TYR H 1 52 TYR QB . . 4.900 3.630 3.167 3.985 . 0 0 "[ . 1 . 2]" 1
480 1 27 ASP HB2 1 30 LEU H . . 4.670 4.307 4.179 4.437 . 0 0 "[ . 1 . 2]" 1
481 1 30 LEU H 1 30 LEU HB3 . . 4.000 3.784 3.761 3.793 . 0 0 "[ . 1 . 2]" 1
482 1 30 LEU H 1 30 LEU HB2 . . 3.120 2.682 2.651 2.716 . 0 0 "[ . 1 . 2]" 1
483 1 28 CYS HA 1 30 LEU H . . 4.610 4.271 4.154 4.390 . 0 0 "[ . 1 . 2]" 1
484 1 27 ASP HB3 1 30 LEU H . . 4.020 2.755 2.703 2.824 . 0 0 "[ . 1 . 2]" 1
485 1 30 LEU H 1 30 LEU MD2 . . 3.580 3.487 3.381 3.532 . 0 0 "[ . 1 . 2]" 1
486 1 30 LEU H 1 30 LEU HG . . 3.030 2.889 2.819 2.956 . 0 0 "[ . 1 . 2]" 1
487 1 29 TYR QB 1 30 LEU H . . 2.990 2.506 2.419 2.598 . 0 0 "[ . 1 . 2]" 1
488 1 32 ARG QG 1 33 ALA H . . 4.610 3.651 3.245 4.239 . 0 0 "[ . 1 . 2]" 1
489 1 33 ALA H 1 52 TYR QD . . 4.920 4.724 4.263 4.934 0.014 18 0 "[ . 1 . 2]" 1
490 1 32 ARG HB3 1 33 ALA H . . 4.080 3.918 3.718 4.110 0.030 12 0 "[ . 1 . 2]" 1
491 1 33 ALA H 1 34 THR H . . 4.620 4.369 4.284 4.500 . 0 0 "[ . 1 . 2]" 1
492 1 32 ARG HA 1 33 ALA H . . 2.810 2.335 2.221 2.370 . 0 0 "[ . 1 . 2]" 1
493 1 33 ALA H 1 33 ALA MB . . 3.200 2.482 2.270 2.608 . 0 0 "[ . 1 . 2]" 1
494 1 32 ARG HB2 1 33 ALA H . . 4.080 2.643 2.510 2.942 . 0 0 "[ . 1 . 2]" 1
495 1 33 ALA H 1 44 TYR H . . 3.670 3.089 2.755 3.380 . 0 0 "[ . 1 . 2]" 1
496 1 35 CYS H 1 41 GLY H . . 4.930 4.785 4.658 4.940 0.010 19 0 "[ . 1 . 2]" 1
497 1 40 CYS HB3 1 41 GLY H . . 2.920 2.154 2.135 2.223 . 0 0 "[ . 1 . 2]" 1
498 1 35 CYS HB2 1 41 GLY H . . 4.580 4.135 3.887 4.453 . 0 0 "[ . 1 . 2]" 1
499 1 37 ARG HB3 1 41 GLY H . . 3.850 3.376 3.150 3.580 . 0 0 "[ . 1 . 2]" 1
500 1 40 CYS HB2 1 41 GLY H . . 3.210 2.507 2.429 2.594 . 0 0 "[ . 1 . 2]" 1
501 1 35 CYS HB3 1 41 GLY H . . 3.570 2.476 2.258 2.766 . 0 0 "[ . 1 . 2]" 1
502 1 37 ARG HB2 1 41 GLY H . . 5.000 4.694 4.388 4.994 . 0 0 "[ . 1 . 2]" 1
503 1 37 ARG H 1 41 GLY H . . 4.100 3.633 2.819 4.150 0.050 6 0 "[ . 1 . 2]" 1
504 1 48 CYS HB2 1 49 LEU H . . 4.500 3.886 3.211 4.297 . 0 0 "[ . 1 . 2]" 1
505 1 49 LEU H 1 49 LEU HB2 . . 4.110 3.431 3.315 3.551 . 0 0 "[ . 1 . 2]" 1
506 1 49 LEU H 1 49 LEU HG . . 3.540 3.026 2.880 3.153 . 0 0 "[ . 1 . 2]" 1
507 1 49 LEU H 1 49 LEU QD . . 3.410 2.985 2.689 3.400 . 0 0 "[ . 1 . 2]" 1
508 1 49 LEU H 1 49 LEU HA . . 2.820 2.275 2.272 2.279 . 0 0 "[ . 1 . 2]" 1
509 1 48 CYS HB3 1 49 LEU H . . 4.500 4.264 3.040 4.489 . 0 0 "[ . 1 . 2]" 1
510 1 47 LYS QB 1 49 LEU H . . 4.410 4.084 3.826 4.436 0.026 2 0 "[ . 1 . 2]" 1
511 1 56 LYS H 1 56 LYS QB . . 3.780 2.630 2.188 3.420 . 0 0 "[ . 1 . 2]" 1
512 1 15 LYS HA 1 16 ALA H . . 2.850 2.460 2.142 2.641 . 0 0 "[ . 1 . 2]" 1
513 1 16 ALA H 1 16 ALA MB . . 2.800 2.312 2.035 2.459 . 0 0 "[ . 1 . 2]" 1
514 1 15 LYS HB2 1 16 ALA H . . 4.390 3.538 2.904 4.437 0.047 1 0 "[ . 1 . 2]" 1
515 1 15 LYS HB3 1 16 ALA H . . 4.390 2.566 1.951 3.805 . 0 0 "[ . 1 . 2]" 1
516 1 35 CYS HB2 1 36 LYS H . . 4.440 4.277 4.122 4.449 0.009 16 0 "[ . 1 . 2]" 1
517 1 36 LYS H 1 36 LYS QG . . 3.190 2.620 2.339 3.517 0.327 17 0 "[ . 1 . 2]" 1
518 1 36 LYS H 1 36 LYS QE . . 5.030 3.882 3.021 4.352 . 0 0 "[ . 1 . 2]" 1
519 1 35 CYS HA 1 36 LYS H . . 2.760 2.161 2.137 2.249 . 0 0 "[ . 1 . 2]" 1
520 1 36 LYS H 1 36 LYS HB2 . . 4.010 2.395 2.202 2.718 . 0 0 "[ . 1 . 2]" 1
521 1 24 ALA MB 1 36 LYS H . . 3.670 3.489 3.271 3.698 0.028 20 0 "[ . 1 . 2]" 1
522 1 35 CYS HB3 1 36 LYS H . . 4.510 4.154 3.758 4.333 . 0 0 "[ . 1 . 2]" 1
523 1 36 LYS H 1 36 LYS HB3 . . 4.010 3.603 3.505 3.704 . 0 0 "[ . 1 . 2]" 1
524 1 36 LYS H 1 36 LYS QD . . 4.430 4.048 1.909 4.444 0.014 6 0 "[ . 1 . 2]" 1
525 1 37 ARG H 1 37 ARG HD2 . . 5.480 4.583 4.043 5.400 . 0 0 "[ . 1 . 2]" 1
526 1 37 ARG H 1 40 CYS HB3 . . 5.180 4.740 4.110 5.187 0.007 9 0 "[ . 1 . 2]" 1
527 1 37 ARG H 1 37 ARG HB3 . . 3.090 2.775 2.582 3.043 . 0 0 "[ . 1 . 2]" 1
528 1 35 CYS HA 1 37 ARG H . . 4.020 3.780 3.514 4.016 . 0 0 "[ . 1 . 2]" 1
529 1 36 LYS HA 1 37 ARG H . . 3.540 3.217 2.744 3.492 . 0 0 "[ . 1 . 2]" 1
530 1 37 ARG H 1 37 ARG HD3 . . 5.480 5.202 4.425 5.502 0.022 9 0 "[ . 1 . 2]" 1
531 1 37 ARG H 1 37 ARG HB2 . . 3.020 2.452 2.123 2.793 . 0 0 "[ . 1 . 2]" 1
532 1 36 LYS H 1 37 ARG H . . 3.170 2.656 2.093 3.162 . 0 0 "[ . 1 . 2]" 1
533 1 45 CYS HB2 1 46 THR H . . 4.520 4.393 3.960 4.515 . 0 0 "[ . 1 . 2]" 1
534 1 46 THR H 1 46 THR HB . . 4.050 2.746 2.554 2.857 . 0 0 "[ . 1 . 2]" 1
535 1 46 THR H 1 47 LYS H . . 2.960 2.460 2.277 2.564 . 0 0 "[ . 1 . 2]" 1
536 1 45 CYS HA 1 46 THR H . . 2.680 2.174 2.138 2.246 . 0 0 "[ . 1 . 2]" 1
537 1 21 ASN H 1 21 ASN HD22 . . 5.500 4.515 3.849 5.514 0.014 7 0 "[ . 1 . 2]" 1
538 1 45 CYS HB3 1 46 THR H . . 4.520 3.636 2.851 3.921 . 0 0 "[ . 1 . 2]" 1
539 1 46 THR H 1 46 THR MG . . 2.940 2.060 1.916 2.295 . 0 0 "[ . 1 . 2]" 1
540 1 26 TYR QE 1 28 CYS HB2 . . 4.240 3.875 2.504 4.248 0.008 7 0 "[ . 1 . 2]" 1
541 1 26 TYR HA 1 26 TYR QE . . 4.840 4.553 4.485 4.684 . 0 0 "[ . 1 . 2]" 1
542 1 26 TYR QE 1 31 GLN HA . . 3.380 2.198 2.003 2.404 . 0 0 "[ . 1 . 2]" 1
543 1 26 TYR QE 1 31 GLN H . . 4.340 4.107 3.898 4.275 . 0 0 "[ . 1 . 2]" 1
544 1 26 TYR QE 1 28 CYS HA . . 3.600 2.872 2.601 3.069 . 0 0 "[ . 1 . 2]" 1
545 1 26 TYR QE 1 27 ASP H . . 4.480 3.738 3.604 3.819 . 0 0 "[ . 1 . 2]" 1
546 1 26 TYR QE 1 46 THR MG . . 3.030 1.947 1.890 2.161 . 0 0 "[ . 1 . 2]" 1
547 1 26 TYR QE 1 46 THR H . . 5.500 4.775 4.541 5.185 . 0 0 "[ . 1 . 2]" 1
548 1 26 TYR QE 1 28 CYS HB3 . . 4.240 3.229 2.745 4.251 0.011 4 0 "[ . 1 . 2]" 1
549 1 19 ARG HG3 1 42 PHE QE . . 4.280 3.622 3.217 3.944 . 0 0 "[ . 1 . 2]" 1
550 1 52 TYR HA 1 53 HIS HD2 . . 4.490 3.349 3.030 3.552 . 0 0 "[ . 1 . 2]" 1
551 1 53 HIS H 1 53 HIS HD2 . . 4.680 2.032 1.939 2.129 . 0 0 "[ . 1 . 2]" 1
552 1 35 CYS HB2 1 44 TYR QE . . 4.610 2.586 2.342 2.825 . 0 0 "[ . 1 . 2]" 1
553 1 44 TYR QE 1 49 LEU QD . . 3.090 2.486 2.048 2.737 . 0 0 "[ . 1 . 2]" 1
554 1 33 ALA MB 1 44 TYR QE . . 3.370 2.798 2.557 3.093 . 0 0 "[ . 1 . 2]" 1
555 1 44 TYR QE 1 46 THR HA . . 4.030 3.720 3.478 4.036 0.006 20 0 "[ . 1 . 2]" 1
556 1 17 CYS HB2 1 44 TYR QE . . 5.190 4.766 4.363 4.956 . 0 0 "[ . 1 . 2]" 1
557 1 42 PHE QD 1 44 TYR QE . . 4.460 3.890 3.815 3.952 . 0 0 "[ . 1 . 2]" 1
558 1 42 PHE HZ 1 44 TYR QE . . 4.720 3.676 3.569 3.810 . 0 0 "[ . 1 . 2]" 1
559 1 29 TYR QD 1 30 LEU MD2 . . 3.230 2.572 2.449 2.674 . 0 0 "[ . 1 . 2]" 1
560 1 29 TYR HA 1 29 TYR QD . . 2.960 2.946 2.915 2.963 0.003 17 0 "[ . 1 . 2]" 1
561 1 29 TYR H 1 29 TYR QD . . 3.850 3.300 3.266 3.321 . 0 0 "[ . 1 . 2]" 1
562 1 29 TYR QD 1 30 LEU H . . 4.470 4.423 4.361 4.492 0.022 6 0 "[ . 1 . 2]" 1
563 1 29 TYR QD 1 30 LEU HG . . 3.650 3.428 3.246 3.644 . 0 0 "[ . 1 . 2]" 1
564 1 42 PHE H 1 42 PHE HZ . . 5.500 5.559 5.543 5.592 0.092 20 0 "[ . 1 . 2]" 1
565 1 17 CYS HB2 1 42 PHE HZ . . 5.370 4.817 4.668 4.981 . 0 0 "[ . 1 . 2]" 1
566 1 53 HIS HE1 1 58 CYS HB2 . . 3.810 3.182 2.835 3.720 . 0 0 "[ . 1 . 2]" 1
567 1 53 HIS H 1 53 HIS HE1 . . 5.500 5.536 5.461 5.604 0.104 18 0 "[ . 1 . 2]" 1
568 1 53 HIS HE1 1 58 CYS HB3 . . 3.810 3.220 2.652 3.837 0.027 7 0 "[ . 1 . 2]" 1
569 1 32 ARG QG 1 52 TYR QD . . 4.760 4.636 4.203 4.773 0.013 8 0 "[ . 1 . 2]" 1
570 1 52 TYR QD 1 54 THR MG . . 3.750 2.156 1.905 2.836 . 0 0 "[ . 1 . 2]" 1
571 1 32 ARG HB3 1 52 TYR QD . . 4.240 3.055 2.492 3.359 . 0 0 "[ . 1 . 2]" 1
572 1 45 CYS HA 1 52 TYR QD . . 3.450 2.650 2.291 2.966 . 0 0 "[ . 1 . 2]" 1
573 1 32 ARG HB2 1 52 TYR QD . . 4.240 3.236 2.830 3.741 . 0 0 "[ . 1 . 2]" 1
574 1 46 THR H 1 52 TYR QD . . 5.080 4.697 4.281 5.085 0.005 16 0 "[ . 1 . 2]" 1
575 1 29 TYR QE 1 30 LEU MD2 . . 4.380 4.382 4.336 4.399 0.019 15 0 "[ . 1 . 2]" 1
576 1 29 TYR HA 1 29 TYR QE . . 4.650 4.423 4.412 4.429 . 0 0 "[ . 1 . 2]" 1
577 1 26 TYR QE 1 28 CYS H . . 5.500 3.872 3.535 4.069 . 0 0 "[ . 1 . 2]" 1
578 1 26 TYR HA 1 26 TYR QD . . 3.060 2.275 2.180 2.538 . 0 0 "[ . 1 . 2]" 1
579 1 26 TYR QD 1 33 ALA MB . . 3.420 3.274 2.878 3.436 0.016 17 0 "[ . 1 . 2]" 1
580 1 26 TYR QD 1 27 ASP H . . 3.260 2.238 2.145 2.394 . 0 0 "[ . 1 . 2]" 1
581 1 15 LYS QG 1 26 TYR QD . . 3.760 3.350 2.775 3.811 0.051 9 0 "[ . 1 . 2]" 1
582 1 26 TYR QD 1 46 THR MG . . 2.990 2.542 2.173 2.894 . 0 0 "[ . 1 . 2]" 1
583 1 42 PHE QD 1 43 ASP H . . 4.080 3.951 3.839 4.059 . 0 0 "[ . 1 . 2]" 1
584 1 42 PHE QE 1 44 TYR QE . . 5.500 3.431 3.354 3.489 . 0 0 "[ . 1 . 2]" 1
585 1 42 PHE QD 1 44 TYR QD . . 4.140 2.997 2.906 3.121 . 0 0 "[ . 1 . 2]" 1
586 1 42 PHE QE 1 44 TYR QD . . 4.540 3.183 3.099 3.251 . 0 0 "[ . 1 . 2]" 1
587 1 52 TYR HA 1 52 TYR QE . . 4.590 4.519 4.380 4.629 0.039 2 0 "[ . 1 . 2]" 1
588 1 30 LEU MD1 1 52 TYR QE . . 3.640 3.484 3.360 3.651 0.011 18 0 "[ . 1 . 2]" 1
589 1 30 LEU HB3 1 52 TYR QE . . 3.800 3.225 2.866 3.605 . 0 0 "[ . 1 . 2]" 1
590 1 30 LEU HB2 1 52 TYR QE . . 4.100 3.683 3.342 4.110 0.010 19 0 "[ . 1 . 2]" 1
591 1 32 ARG HB3 1 52 TYR QE . . 4.290 2.273 1.994 2.741 . 0 0 "[ . 1 . 2]" 1
592 1 32 ARG HA 1 52 TYR QE . . 4.030 3.916 3.497 4.042 0.012 14 0 "[ . 1 . 2]" 1
593 1 45 CYS HA 1 52 TYR QE . . 3.950 3.701 3.235 3.954 0.004 1 0 "[ . 1 . 2]" 1
594 1 32 ARG HB2 1 52 TYR QE . . 4.290 3.618 3.085 4.278 . 0 0 "[ . 1 . 2]" 1
595 1 44 TYR QD 1 49 LEU HA . . 3.520 2.520 2.232 2.934 . 0 0 "[ . 1 . 2]" 1
596 1 14 LEU QD 1 23 PRO QB . . 3.270 2.423 1.851 3.289 0.019 17 0 "[ . 1 . 2]" 1
597 1 15 LYS H 1 15 LYS QB . . 3.230 2.438 2.163 2.654 . 0 0 "[ . 1 . 2]" 1
598 1 15 LYS H 1 23 PRO QB . . 5.340 5.175 4.566 5.370 0.030 4 0 "[ . 1 . 2]" 1
599 1 15 LYS HA 1 15 LYS QD . . 3.550 2.378 1.931 3.585 0.035 20 0 "[ . 1 . 2]" 1
600 1 15 LYS HA 1 15 LYS QE . . 4.470 2.724 1.976 4.136 . 0 0 "[ . 1 . 2]" 1
601 1 15 LYS QB 1 15 LYS QE . . 3.490 2.710 1.985 3.521 0.031 12 0 "[ . 1 . 2]" 1
602 1 15 LYS QB 1 16 ALA H . . 3.840 2.498 1.938 3.589 . 0 0 "[ . 1 . 2]" 1
603 1 15 LYS QB 1 24 ALA MB . . 4.090 2.436 2.035 3.017 . 0 0 "[ . 1 . 2]" 1
604 1 15 LYS QB 1 26 TYR HA . . 5.340 4.337 3.124 4.981 . 0 0 "[ . 1 . 2]" 1
605 1 15 LYS QB 1 33 ALA MB . . 4.230 2.433 2.006 2.946 . 0 0 "[ . 1 . 2]" 1
606 1 15 LYS QB 1 34 THR H . . 5.320 5.117 4.422 5.389 0.069 14 0 "[ . 1 . 2]" 1
607 1 15 LYS QE 1 15 LYS QG . . 3.490 2.155 1.951 2.300 . 0 0 "[ . 1 . 2]" 1
608 1 15 LYS QD 1 26 TYR HB2 . . 4.790 2.589 1.974 4.196 . 0 0 "[ . 1 . 2]" 1
609 1 15 LYS QD 1 33 ALA MB . . 4.770 3.684 3.167 4.126 . 0 0 "[ . 1 . 2]" 1
610 1 15 LYS QE 1 26 TYR QD . . 4.910 3.970 2.353 4.910 . 0 0 "[ . 1 . 2]" 1
611 1 15 LYS QE 1 46 THR HB . . 4.810 4.175 3.214 4.861 0.051 20 0 "[ . 1 . 2]" 1
612 1 15 LYS QE 1 49 LEU QD . . 5.290 4.229 3.030 5.312 0.022 12 0 "[ . 1 . 2]" 1
613 1 16 ALA MB 1 21 ASN QB . . 3.810 2.179 1.953 3.468 . 0 0 "[ . 1 . 2]" 1
614 1 18 ILE HA 1 18 ILE QG . . 3.420 3.310 3.308 3.311 . 0 0 "[ . 1 . 2]" 1
615 1 19 ARG H 1 19 ARG QD . . 4.610 4.364 4.289 4.424 . 0 0 "[ . 1 . 2]" 1
616 1 19 ARG HA 1 19 ARG QD . . 4.720 4.003 3.916 4.099 . 0 0 "[ . 1 . 2]" 1
617 1 19 ARG HB3 1 19 ARG QD . . 3.450 2.273 2.163 2.408 . 0 0 "[ . 1 . 2]" 1
618 1 19 ARG QD 1 40 CYS HB2 . . 5.340 4.695 4.573 4.924 . 0 0 "[ . 1 . 2]" 1
619 1 19 ARG QD 1 40 CYS HB3 . . 4.850 4.668 4.505 4.790 . 0 0 "[ . 1 . 2]" 1
620 1 21 ASN H 1 21 ASN QD . . 4.690 3.787 3.030 4.655 . 0 0 "[ . 1 . 2]" 1
621 1 21 ASN QB 1 21 ASN QD . . 2.990 2.165 2.068 2.538 . 0 0 "[ . 1 . 2]" 1
622 1 22 SER H 1 23 PRO QD . . 4.440 4.367 4.352 4.372 . 0 0 "[ . 1 . 2]" 1
623 1 22 SER QB 1 37 ARG QD . . 4.670 3.026 2.104 4.680 0.010 8 0 "[ . 1 . 2]" 1
624 1 23 PRO QB 1 24 ALA H . . 3.910 3.681 3.397 3.829 . 0 0 "[ . 1 . 2]" 1
625 1 26 TYR QE 1 28 CYS QB . . 3.370 2.863 2.485 3.127 . 0 0 "[ . 1 . 2]" 1
626 1 27 ASP HB2 1 32 ARG QB . . 4.860 4.403 4.230 4.673 . 0 0 "[ . 1 . 2]" 1
627 1 27 ASP HB3 1 32 ARG QB . . 4.860 4.745 4.495 4.878 0.018 6 0 "[ . 1 . 2]" 1
628 1 28 CYS H 1 28 CYS QB . . 3.450 2.432 2.239 2.553 . 0 0 "[ . 1 . 2]" 1
629 1 28 CYS HA 1 31 GLN QE . . 3.710 3.375 2.644 3.703 . 0 0 "[ . 1 . 2]" 1
630 1 28 CYS QB 1 29 TYR H . . 4.320 3.480 2.897 3.654 . 0 0 "[ . 1 . 2]" 1
631 1 30 LEU HB2 1 32 ARG QD . . 3.800 2.740 1.956 3.759 . 0 0 "[ . 1 . 2]" 1
632 1 30 LEU HG 1 32 ARG QD . . 4.680 4.054 3.460 4.732 0.052 19 0 "[ . 1 . 2]" 1
633 1 31 GLN H 1 31 GLN QE . . 4.350 3.718 3.330 4.364 0.014 11 0 "[ . 1 . 2]" 1
634 1 31 GLN HA 1 31 GLN QE . . 4.550 3.638 2.493 4.077 . 0 0 "[ . 1 . 2]" 1
635 1 31 GLN HB2 1 31 GLN QE . . 4.300 3.926 3.431 4.300 . 0 0 "[ . 1 . 2]" 1
636 1 32 ARG H 1 32 ARG QB . . 3.370 2.942 2.801 3.132 . 0 0 "[ . 1 . 2]" 1
637 1 32 ARG H 1 32 ARG QD . . 4.110 3.859 3.622 4.181 0.071 17 0 "[ . 1 . 2]" 1
638 1 32 ARG HA 1 32 ARG QD . . 4.760 4.363 4.037 4.469 . 0 0 "[ . 1 . 2]" 1
639 1 32 ARG QB 1 32 ARG QD . . 3.290 2.258 2.085 2.412 . 0 0 "[ . 1 . 2]" 1
640 1 32 ARG QB 1 32 ARG HE . . 3.140 2.361 2.086 2.656 . 0 0 "[ . 1 . 2]" 1
641 1 32 ARG QB 1 33 ALA H . . 3.390 2.603 2.472 2.871 . 0 0 "[ . 1 . 2]" 1
642 1 32 ARG QB 1 45 CYS H . . 5.320 4.661 4.141 4.949 . 0 0 "[ . 1 . 2]" 1
643 1 32 ARG QB 1 52 TYR QB . . 5.090 3.871 3.610 4.136 . 0 0 "[ . 1 . 2]" 1
644 1 32 ARG QB 1 52 TYR QD . . 3.470 2.759 2.404 2.999 . 0 0 "[ . 1 . 2]" 1
645 1 32 ARG QB 1 52 TYR QE . . 3.450 2.249 1.971 2.711 . 0 0 "[ . 1 . 2]" 1
646 1 32 ARG QD 1 33 ALA H . . 5.340 4.585 3.629 5.312 . 0 0 "[ . 1 . 2]" 1
647 1 33 ALA H 1 44 TYR QB . . 5.090 4.764 4.611 4.903 . 0 0 "[ . 1 . 2]" 1
648 1 34 THR MG 1 43 ASP QB . . 3.010 2.755 2.197 3.157 0.147 20 0 "[ . 1 . 2]" 1
649 1 36 LYS H 1 36 LYS QB . . 3.290 2.362 2.180 2.653 . 0 0 "[ . 1 . 2]" 1
650 1 36 LYS QB 1 36 LYS QE . . 4.090 3.372 2.166 3.688 . 0 0 "[ . 1 . 2]" 1
651 1 37 ARG H 1 37 ARG QG . . 4.410 3.985 3.706 4.108 . 0 0 "[ . 1 . 2]" 1
652 1 37 ARG H 1 37 ARG QD . . 4.760 4.251 3.901 4.572 . 0 0 "[ . 1 . 2]" 1
653 1 37 ARG HA 1 37 ARG QG . . 3.030 2.253 2.134 2.440 . 0 0 "[ . 1 . 2]" 1
654 1 37 ARG HA 1 37 ARG QD . . 4.200 3.517 2.201 4.018 . 0 0 "[ . 1 . 2]" 1
655 1 37 ARG QG 1 38 GLU H . . 4.120 2.733 1.885 3.843 . 0 0 "[ . 1 . 2]" 1
656 1 37 ARG QG 1 39 GLY H . . 5.340 2.520 1.905 4.368 . 0 0 "[ . 1 . 2]" 1
657 1 37 ARG QG 1 40 CYS H . . 5.240 3.217 2.826 4.025 . 0 0 "[ . 1 . 2]" 1
658 1 37 ARG QG 1 40 CYS HB2 . . 3.970 3.693 3.196 3.893 . 0 0 "[ . 1 . 2]" 1
659 1 37 ARG QG 1 40 CYS HB3 . . 5.340 5.258 4.818 5.383 0.043 19 0 "[ . 1 . 2]" 1
660 1 37 ARG QD 1 40 CYS HB2 . . 4.300 3.897 2.655 4.314 0.014 20 0 "[ . 1 . 2]" 1
661 1 38 GLU HA 1 38 GLU QB . . 2.580 2.401 2.176 2.502 . 0 0 "[ . 1 . 2]" 1
662 1 42 PHE HA 1 43 ASP QB . . 4.630 4.234 4.027 4.665 0.035 12 0 "[ . 1 . 2]" 1
663 1 43 ASP H 1 43 ASP QB . . 3.080 2.515 2.164 2.821 . 0 0 "[ . 1 . 2]" 1
664 1 43 ASP QB 1 44 TYR H . . 3.340 2.981 2.896 3.481 0.141 15 0 "[ . 1 . 2]" 1
665 1 44 TYR QB 1 45 CYS H . . 3.130 2.553 2.224 2.757 . 0 0 "[ . 1 . 2]" 1
666 1 44 TYR QB 1 49 LEU QD . . 5.340 4.534 4.151 4.770 . 0 0 "[ . 1 . 2]" 1
667 1 44 TYR QB 1 51 ASN HA . . 3.930 3.061 2.706 3.362 . 0 0 "[ . 1 . 2]" 1
668 1 44 TYR QB 1 52 TYR H . . 3.910 3.370 3.106 3.761 . 0 0 "[ . 1 . 2]" 1
669 1 45 CYS QB 1 46 THR H . . 3.870 3.466 2.790 3.692 . 0 0 "[ . 1 . 2]" 1
670 1 45 CYS QB 1 47 LYS HA . . 5.340 5.104 4.839 5.270 . 0 0 "[ . 1 . 2]" 1
671 1 45 CYS QB 1 48 CYS H . . 3.720 2.506 2.039 2.816 . 0 0 "[ . 1 . 2]" 1
672 1 45 CYS QB 1 48 CYS HA . . 5.340 5.003 4.150 5.300 . 0 0 "[ . 1 . 2]" 1
673 1 45 CYS QB 1 49 LEU H . . 4.120 3.169 2.400 3.444 . 0 0 "[ . 1 . 2]" 1
674 1 45 CYS QB 1 49 LEU HA . . 5.340 4.279 3.565 4.534 . 0 0 "[ . 1 . 2]" 1
675 1 45 CYS QB 1 50 CYS H . . 3.350 3.033 2.097 3.363 0.013 13 0 "[ . 1 . 2]" 1
676 1 45 CYS QB 1 52 TYR QD . . 3.850 3.072 2.479 3.850 0.000 17 0 "[ . 1 . 2]" 1
677 1 45 CYS QB 1 53 HIS H . . 5.340 4.261 3.554 5.327 . 0 0 "[ . 1 . 2]" 1
678 1 45 CYS QB 1 53 HIS HD2 . . 4.550 3.839 3.292 4.572 0.022 17 0 "[ . 1 . 2]" 1
679 1 48 CYS H 1 48 CYS QB . . 3.290 2.690 2.275 3.128 . 0 0 "[ . 1 . 2]" 1
680 1 48 CYS QB 1 49 LEU H . . 3.920 3.562 2.951 3.901 . 0 0 "[ . 1 . 2]" 1
681 1 50 CYS H 1 50 CYS QB . . 3.030 2.632 2.398 3.100 0.070 18 0 "[ . 1 . 2]" 1
682 1 50 CYS HA 1 51 ASN QD . . 4.250 4.008 3.483 4.213 . 0 0 "[ . 1 . 2]" 1
683 1 50 CYS QB 1 51 ASN H . . 2.790 2.239 1.935 2.788 . 0 0 "[ . 1 . 2]" 1
684 1 51 ASN H 1 51 ASN QD . . 3.880 2.220 1.892 2.913 . 0 0 "[ . 1 . 2]" 1
685 1 51 ASN HA 1 51 ASN QD . . 4.030 3.220 2.075 3.867 . 0 0 "[ . 1 . 2]" 1
686 1 52 TYR HA 1 53 HIS QB . . 5.340 4.665 4.546 4.749 . 0 0 "[ . 1 . 2]" 1
687 1 53 HIS H 1 58 CYS QB . . 4.330 3.950 3.060 4.348 0.018 17 0 "[ . 1 . 2]" 1
688 1 53 HIS HA 1 58 CYS QB . . 4.210 3.094 2.219 3.584 . 0 0 "[ . 1 . 2]" 1
689 1 53 HIS QB 1 53 HIS HE1 . . 4.550 4.400 4.386 4.411 . 0 0 "[ . 1 . 2]" 1
690 1 53 HIS QB 1 58 CYS HA . . 5.030 4.895 3.778 5.094 0.064 12 0 "[ . 1 . 2]" 1
691 1 53 HIS HD2 1 58 CYS QB . . 4.970 3.795 3.013 4.361 . 0 0 "[ . 1 . 2]" 1
692 1 53 HIS HE1 1 58 CYS QB . . 3.250 2.797 2.490 3.253 0.003 6 0 "[ . 1 . 2]" 1
693 1 57 ASP H 1 57 ASP QB . . 3.090 2.679 2.349 3.121 0.031 5 0 "[ . 1 . 2]" 1
694 1 58 CYS H 1 58 CYS QB . . 3.130 2.299 2.230 2.955 . 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 14
_Distance_constraint_stats_list.Viol_count 258
_Distance_constraint_stats_list.Viol_total 1770.268
_Distance_constraint_stats_list.Viol_max 0.997
_Distance_constraint_stats_list.Viol_rms 0.2784
_Distance_constraint_stats_list.Viol_average_all_restraints 0.3161
_Distance_constraint_stats_list.Viol_average_violations_only 0.3431
_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 15 LYS 27.546 0.707 2 8 "[ + . *- 1 ** ***]"
1 24 ALA 27.546 0.707 2 8 "[ + . *- 1 ** ***]"
1 27 ASP 1.480 0.101 1 0 "[ . 1 . 2]"
1 31 GLN 12.364 0.554 15 3 "[ . 1 -+ * 2]"
1 32 ARG 1.480 0.101 1 0 "[ . 1 . 2]"
1 33 ALA 1.489 0.188 10 0 "[ . 1 . 2]"
1 35 CYS 33.993 0.997 14 20 [*************+*****-]
1 42 PHE 33.993 0.997 14 20 [*************+*****-]
1 44 TYR 1.489 0.188 10 0 "[ . 1 . 2]"
1 45 CYS 11.640 0.626 13 1 "[ . 1 + . 2]"
1 46 THR 12.364 0.554 15 3 "[ . 1 -+ * 2]"
1 50 CYS 11.640 0.626 13 1 "[ . 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 15 LYS H 1 24 ALA O . . 1.800 2.052 1.787 2.218 0.418 2 0 "[ . 1 . 2]" 2
2 1 15 LYS N 1 24 ALA O . . 2.700 3.000 2.755 3.121 0.421 2 0 "[ . 1 . 2]" 2
3 1 15 LYS O 1 24 ALA H . . 1.800 2.202 1.873 2.481 0.681 2 7 "[ + . *- 1 * ***]" 2
4 1 15 LYS O 1 24 ALA N . . 2.700 3.123 2.779 3.407 0.707 2 8 "[ + . ** 1 -* ***]" 2
5 1 27 ASP H 1 32 ARG O . . 1.800 1.825 1.783 1.892 0.092 9 0 "[ . 1 . 2]" 2
6 1 27 ASP N 1 32 ARG O . . 2.700 2.746 2.722 2.801 0.101 1 0 "[ . 1 . 2]" 2
7 1 33 ALA H 1 44 TYR O . . 1.800 1.809 1.779 1.942 0.142 10 0 "[ . 1 . 2]" 2
8 1 33 ALA N 1 44 TYR O . . 2.700 2.760 2.708 2.888 0.188 10 0 "[ . 1 . 2]" 2
9 1 35 CYS H 1 42 PHE O . . 1.800 2.656 2.508 2.797 0.997 14 20 [*************+*****-] 2
10 1 35 CYS N 1 42 PHE O . . 2.700 3.544 3.357 3.658 0.958 14 20 [*************+*****-] 2
11 1 45 CYS H 1 50 CYS O . . 1.800 2.104 1.801 2.426 0.626 13 1 "[ . 1 + . 2]" 2
12 1 45 CYS N 1 50 CYS O . . 2.700 2.978 2.742 3.273 0.573 13 1 "[ . 1 + . 2]" 2
13 1 31 GLN O 1 46 THR H . . 1.800 2.105 1.849 2.354 0.554 15 3 "[ . 1 -+ * 2]" 2
14 1 31 GLN O 1 46 THR N . . 2.700 3.013 2.809 3.250 0.550 18 1 "[ . 1 . + 2]" 2
stop_
save_
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