NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
596836 |
2mxp   |
25423 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2mxp
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 686
_Distance_constraint_stats_list.Viol_count 758
_Distance_constraint_stats_list.Viol_total 439.209
_Distance_constraint_stats_list.Viol_max 0.134
_Distance_constraint_stats_list.Viol_rms 0.0098
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0016
_Distance_constraint_stats_list.Viol_average_violations_only 0.0290
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details
;
Description of the tags in this list:
* 1 * Administrative tag
* 2 * Administrative tag
* 3 * Administrative tag
* 4 * ID of the restraint list.
* 5 * Number of restraints in list.
* 6 * Number of violated restraints (each model violation is used).
* 7 * Sum of violations in Angstrom.
* 8 * Maximum violation of a restraint without averaging in any way.
* 9 * Rms of violations over all restraints.
* 10 * Average violation over all restraints.
* 11 * Average violation over violated restraints.
This violation is averaged over only those models in which the restraint is violated.
These definitions are from: Doreleijers, et al., J. Mol. Biol. 281, 149-164 (1998).
* 12 * Threshold for reporting violations (in Angstrom) in the last columns of the next table.
* 13 * This tag
Description of the tags in the per residue table below:
* 1 * Chain identifier (can be absent if none defined)
* 2 * Residue number
* 3 * Residue name
* 4 * Maximum violation in ensemble of models (without any averaging)
* 5 * Model number with the maximum violation
* 6 * Number of models with a violation above cutoff
* 7 * List of models (1 character per model) with a violation above cutoff.
An '*' marks a violation above the cutoff. A '+' indicates the largest
violation above the cutoff and a '-' marks the smallest violation over cutoff.
For models 5, 15, 25,... a ' ' is replaced by a '.'.
For models 10, 20, 30,... a ' ' is replaced by a digit starting at 1.
* 8 * Administrative tag
* 9 * Administrative tag
Description of the tags in the per restraint table below:
* 1 * Restraint ID within restraint list.
First node, FIRST member, first atom's:
* 2 * Chain identifier (can be absent if none defined)
* 3 * Residue number
* 4 * Residue name
* 5 * Name of (pseudo-)atom
First node, SECOND member, first atom's:
* 6 * Chain identifier (can be absent if none defined)
* 7 * Residue number
* 8 * Residue name
* 9 * Name of (pseudo-)atom
FIRST node's:
* 10 * Target distance value (Angstrom)
* 11 * Lower bound distance (Angstrom)
* 12 * Upper bound distance (Angstrom)
* 13 * Average distance in ensemble of models
* 14 * Minimum distance in ensemble of models
* 15 * Maximum distance in ensemble of models
* 16 * Maximum violation (without any averaging)
* 17 * Model number with the maximum violation
* 18 * Number of models with a violation above cutoff
* 19 * List of models with a violation above cutoff. See description above.
* 20 * Administrative tag
* 21 * Administrative tag
;
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
1 1 GLN 0.089 0.049 15 0 "[ . 1 . 2]"
1 2 MET 0.246 0.050 14 0 "[ . 1 . 2]"
1 3 GLN 0.188 0.050 14 0 "[ . 1 . 2]"
1 4 PRO 0.038 0.020 17 0 "[ . 1 . 2]"
1 5 LEU 0.239 0.039 2 0 "[ . 1 . 2]"
1 6 CYS 0.730 0.040 17 0 "[ . 1 . 2]"
1 7 PHE 0.074 0.016 2 0 "[ . 1 . 2]"
1 8 ASN 0.107 0.020 15 0 "[ . 1 . 2]"
1 9 CYS 0.099 0.024 18 0 "[ . 1 . 2]"
1 10 PRO 0.115 0.033 9 0 "[ . 1 . 2]"
1 11 ILE 0.409 0.033 9 0 "[ . 1 . 2]"
1 12 CYS 2.632 0.134 17 0 "[ . 1 . 2]"
1 13 ASP 0.793 0.055 20 0 "[ . 1 . 2]"
1 14 LYS 0.848 0.054 12 0 "[ . 1 . 2]"
1 15 ILE 0.325 0.034 10 0 "[ . 1 . 2]"
1 16 PHE 0.758 0.040 18 0 "[ . 1 . 2]"
1 17 PRO 0.348 0.031 7 0 "[ . 1 . 2]"
1 18 ALA 0.291 0.040 17 0 "[ . 1 . 2]"
1 19 THR 1.120 0.069 12 0 "[ . 1 . 2]"
1 20 GLU 1.788 0.069 12 0 "[ . 1 . 2]"
1 21 LYS 0.049 0.012 3 0 "[ . 1 . 2]"
1 22 GLN 1.161 0.057 10 0 "[ . 1 . 2]"
1 23 ILE 0.677 0.051 5 0 "[ . 1 . 2]"
1 24 PHE 0.343 0.033 4 0 "[ . 1 . 2]"
1 25 GLU 2.017 0.086 15 0 "[ . 1 . 2]"
1 26 ASP 2.254 0.086 15 0 "[ . 1 . 2]"
1 27 HIS 5.807 0.134 17 0 "[ . 1 . 2]"
1 28 VAL 1.674 0.054 20 0 "[ . 1 . 2]"
1 29 PHE 1.202 0.048 6 0 "[ . 1 . 2]"
1 30 CYS 4.441 0.133 8 0 "[ . 1 . 2]"
1 31 HIS 1.582 0.037 20 0 "[ . 1 . 2]"
1 32 SER 4.160 0.133 8 0 "[ . 1 . 2]"
1 33 LEU 4.490 0.106 20 0 "[ . 1 . 2]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 1 GLN HA 1 1 GLN QG 3.300 . 4.300 2.508 2.021 3.364 . 0 0 "[ . 1 . 2]" 1
2 1 2 MET HA 1 2 MET ME 3.300 . 4.800 4.156 2.453 4.801 0.001 13 0 "[ . 1 . 2]" 1
3 1 2 MET HA 1 2 MET QG 3.300 . 4.300 2.372 2.039 3.339 . 0 0 "[ . 1 . 2]" 1
4 1 2 MET ME 1 2 MET QG 3.300 . 5.800 2.192 1.982 2.515 . 0 0 "[ . 1 . 2]" 1
5 1 2 MET ME 1 5 LEU QD 5.900 . 9.800 7.778 4.553 9.454 . 0 0 "[ . 1 . 2]" 1
6 1 3 GLN HA 1 4 PRO QB 5.000 . 6.000 4.804 4.498 5.649 . 0 0 "[ . 1 . 2]" 1
7 1 3 GLN HA 1 4 PRO QD 5.000 . 6.000 2.223 1.880 3.520 . 0 0 "[ . 1 . 2]" 1
8 1 3 GLN HA 1 4 PRO QG 5.000 . 6.000 4.097 3.784 5.266 . 0 0 "[ . 1 . 2]" 1
9 1 3 GLN QB 1 4 PRO QD 5.000 . 7.000 3.030 1.859 3.811 . 0 0 "[ . 1 . 2]" 1
10 1 3 GLN QG 1 4 PRO QD 5.000 . 7.000 3.400 1.896 4.197 . 0 0 "[ . 1 . 2]" 1
11 1 4 PRO HA 1 4 PRO QD 3.300 . 4.300 3.409 3.337 3.497 . 0 0 "[ . 1 . 2]" 1
12 1 4 PRO HA 1 4 PRO QG 3.300 . 4.300 3.126 2.866 3.513 . 0 0 "[ . 1 . 2]" 1
13 1 4 PRO HA 1 5 LEU QB 5.000 . 6.000 4.381 3.884 5.144 . 0 0 "[ . 1 . 2]" 1
14 1 4 PRO HA 1 5 LEU QD 5.000 . 7.400 5.123 4.388 5.721 . 0 0 "[ . 1 . 2]" 1
15 1 4 PRO HA 1 18 ALA MB 5.400 . 6.900 5.301 4.647 6.572 . 0 0 "[ . 1 . 2]" 1
16 1 4 PRO QB 1 4 PRO QD 3.300 . 5.300 2.768 2.745 2.842 . 0 0 "[ . 1 . 2]" 1
17 1 4 PRO QB 1 5 LEU QB 5.000 . 7.000 4.155 2.958 5.231 . 0 0 "[ . 1 . 2]" 1
18 1 4 PRO QB 1 18 ALA MB 5.000 . 7.500 4.755 3.764 5.463 . 0 0 "[ . 1 . 2]" 1
19 1 4 PRO QG 1 18 ALA MB 5.000 . 7.500 5.842 3.302 6.965 . 0 0 "[ . 1 . 2]" 1
20 1 5 LEU HA 1 5 LEU QD 2.700 . 4.400 2.584 2.043 2.981 . 0 0 "[ . 1 . 2]" 1
21 1 5 LEU HA 1 5 LEU HG 3.300 . 3.300 2.373 2.107 2.985 . 0 0 "[ . 1 . 2]" 1
22 1 5 LEU HA 1 18 ALA MB 3.300 . 4.800 2.099 1.863 2.467 . 0 0 "[ . 1 . 2]" 1
23 1 5 LEU QB 1 5 LEU QD 2.700 . 6.100 1.846 1.794 1.923 0.006 2 0 "[ . 1 . 2]" 1
24 1 5 LEU QB 1 6 CYS HA 5.000 . 6.000 4.705 4.511 4.924 . 0 0 "[ . 1 . 2]" 1
25 1 5 LEU QB 1 18 ALA MB 3.300 . 5.800 3.520 2.970 3.908 . 0 0 "[ . 1 . 2]" 1
26 1 5 LEU QD 1 18 ALA MB 3.300 . 7.200 2.921 2.070 3.512 . 0 0 "[ . 1 . 2]" 1
27 1 6 CYS HA 1 15 ILE MG 3.300 . 4.800 4.582 4.252 4.834 0.034 10 0 "[ . 1 . 2]" 1
28 1 6 CYS HA 1 17 PRO HA 2.700 . 2.700 2.710 2.636 2.725 0.025 17 0 "[ . 1 . 2]" 1
29 1 6 CYS HA 1 18 ALA HA 2.700 . 2.700 2.714 2.694 2.740 0.040 17 0 "[ . 1 . 2]" 1
30 1 6 CYS HA 1 18 ALA MB 3.300 . 4.800 3.059 2.780 3.330 . 0 0 "[ . 1 . 2]" 1
31 1 6 CYS QB 1 15 ILE HA 5.000 . 6.000 4.956 4.519 5.301 . 0 0 "[ . 1 . 2]" 1
32 1 6 CYS QB 1 15 ILE HB 5.000 . 6.000 5.169 4.628 5.773 . 0 0 "[ . 1 . 2]" 1
33 1 6 CYS QB 1 15 ILE MD 5.000 . 7.500 5.479 4.656 6.243 . 0 0 "[ . 1 . 2]" 1
34 1 6 CYS QB 1 15 ILE QG 5.000 . 7.000 5.108 4.714 5.598 . 0 0 "[ . 1 . 2]" 1
35 1 6 CYS QB 1 15 ILE MG 2.700 . 5.200 2.654 2.306 2.993 . 0 0 "[ . 1 . 2]" 1
36 1 6 CYS QB 1 17 PRO HA 3.300 . 4.300 2.691 1.973 3.922 . 0 0 "[ . 1 . 2]" 1
37 1 7 PHE QB 1 16 PHE QB 3.300 . 5.300 3.038 2.389 4.142 . 0 0 "[ . 1 . 2]" 1
38 1 8 ASN HA 1 9 CYS QB 5.000 . 6.000 4.075 4.045 4.101 . 0 0 "[ . 1 . 2]" 1
39 1 8 ASN HA 1 15 ILE HA 2.700 . 2.700 2.088 1.890 2.316 . 0 0 "[ . 1 . 2]" 1
40 1 8 ASN HA 1 15 ILE HB 5.000 . 5.000 4.701 4.033 5.020 0.020 15 0 "[ . 1 . 2]" 1
41 1 8 ASN HA 1 15 ILE MD 5.000 . 6.500 4.361 3.708 5.069 . 0 0 "[ . 1 . 2]" 1
42 1 8 ASN HA 1 15 ILE QG 5.000 . 6.000 2.806 1.978 3.615 . 0 0 "[ . 1 . 2]" 1
43 1 8 ASN HA 1 15 ILE MG 3.300 . 4.800 3.010 2.065 3.467 . 0 0 "[ . 1 . 2]" 1
44 1 8 ASN QB 1 13 ASP HA 5.000 . 6.000 4.013 3.789 4.504 . 0 0 "[ . 1 . 2]" 1
45 1 8 ASN QB 1 15 ILE HA 5.000 . 6.000 3.801 2.946 4.429 . 0 0 "[ . 1 . 2]" 1
46 1 8 ASN QB 1 15 ILE MD 5.000 . 7.500 4.022 2.688 5.246 . 0 0 "[ . 1 . 2]" 1
47 1 8 ASN QB 1 15 ILE QG 5.000 . 7.000 2.877 1.865 3.964 . 0 0 "[ . 1 . 2]" 1
48 1 8 ASN QB 1 15 ILE MG 5.000 . 7.500 3.598 2.062 4.364 . 0 0 "[ . 1 . 2]" 1
49 1 9 CYS HA 1 10 PRO QB 5.000 . 6.000 4.602 4.472 4.707 . 0 0 "[ . 1 . 2]" 1
50 1 9 CYS HA 1 10 PRO QD 2.700 . 3.700 1.934 1.848 1.987 . 0 0 "[ . 1 . 2]" 1
51 1 9 CYS HA 1 10 PRO QG 5.000 . 6.000 3.843 3.756 3.898 . 0 0 "[ . 1 . 2]" 1
52 1 9 CYS HA 1 28 VAL QG 3.300 . 5.700 2.900 2.703 3.182 . 0 0 "[ . 1 . 2]" 1
53 1 9 CYS QB 1 10 PRO QD 5.000 . 7.000 3.568 3.461 3.636 . 0 0 "[ . 1 . 2]" 1
54 1 9 CYS QB 1 13 ASP HA 5.000 . 6.000 3.836 3.339 4.275 . 0 0 "[ . 1 . 2]" 1
55 1 9 CYS QB 1 14 LYS QB 3.300 . 5.300 2.150 1.799 2.675 0.001 2 0 "[ . 1 . 2]" 1
56 1 9 CYS QB 1 28 VAL QG 3.300 . 6.700 3.105 2.762 3.564 . 0 0 "[ . 1 . 2]" 1
57 1 10 PRO HA 1 10 PRO QG 3.300 . 4.300 3.427 3.101 3.522 . 0 0 "[ . 1 . 2]" 1
58 1 10 PRO HA 1 11 ILE HA 5.000 . 5.000 4.659 4.456 4.753 . 0 0 "[ . 1 . 2]" 1
59 1 10 PRO HA 1 11 ILE MD 5.900 . 7.400 4.836 4.012 5.444 . 0 0 "[ . 1 . 2]" 1
60 1 10 PRO QB 1 11 ILE MD 3.300 . 5.800 4.022 3.357 4.610 . 0 0 "[ . 1 . 2]" 1
61 1 10 PRO QB 1 11 ILE QG 5.000 . 7.000 3.717 3.362 3.957 . 0 0 "[ . 1 . 2]" 1
62 1 10 PRO QD 1 11 ILE MD 5.000 . 7.500 2.349 1.870 3.650 . 0 0 "[ . 1 . 2]" 1
63 1 10 PRO QD 1 28 VAL QG 3.300 . 6.700 2.449 1.880 2.690 . 0 0 "[ . 1 . 2]" 1
64 1 10 PRO QG 1 11 ILE HB 5.000 . 6.000 5.089 4.786 6.033 0.033 9 0 "[ . 1 . 2]" 1
65 1 10 PRO QG 1 11 ILE MD 3.300 . 5.800 2.876 2.069 3.978 . 0 0 "[ . 1 . 2]" 1
66 1 10 PRO QG 1 11 ILE QG 5.000 . 7.000 3.073 2.626 4.334 . 0 0 "[ . 1 . 2]" 1
67 1 10 PRO QG 1 28 VAL QG 3.300 . 6.700 3.283 2.507 3.759 . 0 0 "[ . 1 . 2]" 1
68 1 11 ILE HA 1 11 ILE MD 2.700 . 4.200 3.602 2.278 3.827 . 0 0 "[ . 1 . 2]" 1
69 1 11 ILE HA 1 11 ILE QG 3.300 . 4.300 2.437 2.370 3.013 . 0 0 "[ . 1 . 2]" 1
70 1 11 ILE HA 1 11 ILE MG 2.700 . 4.200 2.230 2.173 2.260 . 0 0 "[ . 1 . 2]" 1
71 1 11 ILE HA 1 12 CYS HA 5.000 . 5.000 4.515 4.497 4.527 . 0 0 "[ . 1 . 2]" 1
72 1 11 ILE HB 1 11 ILE MD 2.700 . 4.200 2.168 1.997 3.226 . 0 0 "[ . 1 . 2]" 1
73 1 11 ILE HB 1 12 CYS HA 5.000 . 5.000 4.471 4.322 4.532 . 0 0 "[ . 1 . 2]" 1
74 1 11 ILE HB 1 12 CYS QB 5.000 . 6.000 3.622 3.490 3.717 . 0 0 "[ . 1 . 2]" 1
75 1 11 ILE HB 1 28 VAL QG 5.000 . 7.400 4.273 4.168 4.470 . 0 0 "[ . 1 . 2]" 1
76 1 11 ILE HB 1 31 HIS QB 5.000 . 6.000 3.343 3.210 3.524 . 0 0 "[ . 1 . 2]" 1
77 1 11 ILE MD 1 11 ILE MG 2.700 . 5.700 2.904 2.022 3.122 . 0 0 "[ . 1 . 2]" 1
78 1 11 ILE MD 1 28 VAL HA 3.300 . 4.800 2.464 2.239 4.583 . 0 0 "[ . 1 . 2]" 1
79 1 11 ILE MD 1 28 VAL QG 2.700 . 6.600 1.880 1.788 3.110 0.012 14 0 "[ . 1 . 2]" 1
80 1 11 ILE MD 1 31 HIS HA 3.300 . 4.800 4.654 4.383 4.811 0.011 6 0 "[ . 1 . 2]" 1
81 1 11 ILE MD 1 31 HIS QB 3.300 . 5.800 2.195 1.881 2.474 . 0 0 "[ . 1 . 2]" 1
82 1 11 ILE MD 1 32 SER HA 5.000 . 6.500 5.328 4.955 5.670 . 0 0 "[ . 1 . 2]" 1
83 1 11 ILE QG 1 11 ILE MG 2.700 . 5.200 2.018 1.976 2.360 . 0 0 "[ . 1 . 2]" 1
84 1 11 ILE QG 1 28 VAL QG 2.700 . 6.100 3.260 2.775 3.434 . 0 0 "[ . 1 . 2]" 1
85 1 11 ILE QG 1 31 HIS HA 5.000 . 6.000 4.789 4.421 5.211 . 0 0 "[ . 1 . 2]" 1
86 1 11 ILE QG 1 31 HIS QB 5.000 . 7.000 2.271 1.933 2.669 . 0 0 "[ . 1 . 2]" 1
87 1 11 ILE MG 1 12 CYS HA 3.300 . 4.800 3.841 3.783 3.978 . 0 0 "[ . 1 . 2]" 1
88 1 11 ILE MG 1 12 CYS QB 3.300 . 5.800 3.191 3.042 3.475 . 0 0 "[ . 1 . 2]" 1
89 1 11 ILE MG 1 31 HIS HA 5.000 . 6.500 3.746 3.644 3.838 . 0 0 "[ . 1 . 2]" 1
90 1 11 ILE MG 1 31 HIS QB 3.300 . 5.800 1.937 1.875 1.982 . 0 0 "[ . 1 . 2]" 1
91 1 12 CYS HA 1 13 ASP QB 5.000 . 6.000 4.066 3.780 4.456 . 0 0 "[ . 1 . 2]" 1
92 1 14 LYS HA 1 14 LYS QD 3.300 . 4.300 2.776 1.927 3.603 . 0 0 "[ . 1 . 2]" 1
93 1 14 LYS HA 1 14 LYS QE 5.000 . 6.000 4.130 3.358 4.506 . 0 0 "[ . 1 . 2]" 1
94 1 14 LYS HA 1 14 LYS QG 2.700 . 3.700 2.296 2.006 2.887 . 0 0 "[ . 1 . 2]" 1
95 1 14 LYS HA 1 15 ILE HA 5.000 . 5.000 4.449 4.367 4.552 . 0 0 "[ . 1 . 2]" 1
96 1 14 LYS HA 1 15 ILE HB 5.000 . 5.000 4.703 4.507 4.834 . 0 0 "[ . 1 . 2]" 1
97 1 14 LYS HA 1 15 ILE MD 5.000 . 6.500 3.626 2.431 5.026 . 0 0 "[ . 1 . 2]" 1
98 1 14 LYS HA 1 15 ILE QG 5.000 . 6.000 3.647 3.104 4.205 . 0 0 "[ . 1 . 2]" 1
99 1 14 LYS HA 1 15 ILE MG 5.000 . 6.500 5.434 5.408 5.476 . 0 0 "[ . 1 . 2]" 1
100 1 14 LYS QB 1 14 LYS QD 2.700 . 4.700 2.135 1.945 2.385 . 0 0 "[ . 1 . 2]" 1
101 1 14 LYS QB 1 14 LYS QE 3.300 . 5.300 3.573 3.187 3.806 . 0 0 "[ . 1 . 2]" 1
102 1 14 LYS QE 1 14 LYS QG 3.300 . 5.300 2.151 1.939 2.484 . 0 0 "[ . 1 . 2]" 1
103 1 15 ILE HA 1 15 ILE MD 2.700 . 4.200 3.687 3.324 3.937 . 0 0 "[ . 1 . 2]" 1
104 1 15 ILE HA 1 15 ILE QG 3.300 . 4.300 2.450 2.335 2.579 . 0 0 "[ . 1 . 2]" 1
105 1 15 ILE HA 1 15 ILE MG 2.700 . 4.200 2.281 2.195 2.378 . 0 0 "[ . 1 . 2]" 1
106 1 15 ILE HB 1 15 ILE MD 2.700 . 4.200 2.258 2.010 2.499 . 0 0 "[ . 1 . 2]" 1
107 1 15 ILE QG 1 15 ILE MG 2.700 . 5.200 2.155 1.941 2.388 . 0 0 "[ . 1 . 2]" 1
108 1 15 ILE MG 1 17 PRO HA 5.000 . 6.500 4.462 4.136 4.731 . 0 0 "[ . 1 . 2]" 1
109 1 15 ILE MG 1 17 PRO QD 5.000 . 7.500 4.259 3.596 4.760 . 0 0 "[ . 1 . 2]" 1
110 1 16 PHE HA 1 17 PRO HA 5.000 . 5.000 4.427 4.395 4.498 . 0 0 "[ . 1 . 2]" 1
111 1 16 PHE HA 1 17 PRO QB 5.000 . 6.000 4.695 4.592 4.908 . 0 0 "[ . 1 . 2]" 1
112 1 16 PHE HA 1 17 PRO QD 2.700 . 3.700 2.082 1.897 2.271 . 0 0 "[ . 1 . 2]" 1
113 1 16 PHE HA 1 17 PRO QG 3.300 . 4.300 3.976 3.804 4.194 . 0 0 "[ . 1 . 2]" 1
114 1 16 PHE QB 1 17 PRO QD 3.300 . 5.300 2.331 1.847 3.248 . 0 0 "[ . 1 . 2]" 1
115 1 16 PHE QB 1 20 GLU QB 3.300 . 5.300 2.296 1.826 2.998 . 0 0 "[ . 1 . 2]" 1
116 1 16 PHE QB 1 24 PHE QB 5.000 . 7.000 2.665 1.920 3.943 . 0 0 "[ . 1 . 2]" 1
117 1 17 PRO HA 1 17 PRO QD 3.300 . 4.300 3.342 3.149 3.445 . 0 0 "[ . 1 . 2]" 1
118 1 17 PRO HA 1 17 PRO QG 2.700 . 3.700 3.363 2.904 3.508 . 0 0 "[ . 1 . 2]" 1
119 1 17 PRO HA 1 18 ALA HA 5.000 . 5.000 4.306 4.297 4.317 . 0 0 "[ . 1 . 2]" 1
120 1 17 PRO HA 1 18 ALA MB 5.000 . 6.500 4.078 4.027 4.132 . 0 0 "[ . 1 . 2]" 1
121 1 17 PRO QB 1 17 PRO QD 3.300 . 5.300 2.777 2.755 2.810 . 0 0 "[ . 1 . 2]" 1
122 1 17 PRO QB 1 18 ALA MB 5.000 . 7.500 3.983 3.832 4.126 . 0 0 "[ . 1 . 2]" 1
123 1 17 PRO QB 1 19 THR MG 3.300 . 5.800 4.228 4.028 4.377 . 0 0 "[ . 1 . 2]" 1
124 1 17 PRO QD 1 20 GLU QB 5.000 . 7.000 2.202 1.927 2.747 . 0 0 "[ . 1 . 2]" 1
125 1 17 PRO QD 1 20 GLU QG 5.000 . 7.000 2.780 1.936 3.818 . 0 0 "[ . 1 . 2]" 1
126 1 18 ALA HA 1 19 THR MG 5.000 . 6.500 5.367 5.302 5.437 . 0 0 "[ . 1 . 2]" 1
127 1 18 ALA MB 1 19 THR HA 5.000 . 6.500 3.868 3.781 3.916 . 0 0 "[ . 1 . 2]" 1
128 1 18 ALA MB 1 19 THR HB 5.000 . 6.500 5.414 5.253 5.503 . 0 0 "[ . 1 . 2]" 1
129 1 19 THR HA 1 19 THR HB 2.700 . 2.700 2.685 2.662 2.705 0.005 9 0 "[ . 1 . 2]" 1
130 1 19 THR HA 1 19 THR MG 2.700 . 4.200 2.156 2.044 2.266 . 0 0 "[ . 1 . 2]" 1
131 1 19 THR HA 1 20 GLU HA 5.000 . 5.000 4.587 4.535 4.608 . 0 0 "[ . 1 . 2]" 1
132 1 19 THR HB 1 20 GLU HA 5.000 . 5.000 4.280 4.190 4.395 . 0 0 "[ . 1 . 2]" 1
133 1 19 THR HB 1 20 GLU QB 5.000 . 6.000 5.017 4.815 5.217 . 0 0 "[ . 1 . 2]" 1
134 1 19 THR HB 1 20 GLU QG 5.000 . 6.000 4.500 3.364 5.747 . 0 0 "[ . 1 . 2]" 1
135 1 19 THR MG 1 20 GLU HA 5.000 . 6.500 5.372 5.310 5.427 . 0 0 "[ . 1 . 2]" 1
136 1 19 THR MG 1 20 GLU QG 5.000 . 7.500 5.480 4.607 6.499 . 0 0 "[ . 1 . 2]" 1
137 1 20 GLU HA 1 20 GLU QG 2.700 . 3.700 2.331 2.046 2.854 . 0 0 "[ . 1 . 2]" 1
138 1 20 GLU HA 1 23 ILE HB 5.000 . 5.000 4.118 3.518 4.532 . 0 0 "[ . 1 . 2]" 1
139 1 20 GLU HA 1 23 ILE MD 3.300 . 4.800 3.117 1.927 4.353 . 0 0 "[ . 1 . 2]" 1
140 1 20 GLU HA 1 23 ILE QG 5.000 . 6.000 3.745 2.584 4.731 . 0 0 "[ . 1 . 2]" 1
141 1 20 GLU HA 1 23 ILE MG 5.000 . 6.500 5.337 4.870 5.733 . 0 0 "[ . 1 . 2]" 1
142 1 20 GLU QB 1 23 ILE HB 5.000 . 6.000 2.567 2.188 3.093 . 0 0 "[ . 1 . 2]" 1
143 1 20 GLU QB 1 23 ILE MD 3.300 . 5.800 2.868 1.933 4.736 . 0 0 "[ . 1 . 2]" 1
144 1 20 GLU QB 1 23 ILE QG 5.000 . 7.000 3.555 2.164 4.370 . 0 0 "[ . 1 . 2]" 1
145 1 20 GLU QB 1 23 ILE MG 3.300 . 5.800 3.842 3.468 4.253 . 0 0 "[ . 1 . 2]" 1
146 1 20 GLU QG 1 23 ILE HB 5.000 . 6.000 3.344 1.919 4.555 . 0 0 "[ . 1 . 2]" 1
147 1 20 GLU QG 1 23 ILE MD 3.300 . 5.800 2.268 1.815 4.409 . 0 0 "[ . 1 . 2]" 1
148 1 20 GLU QG 1 23 ILE QG 5.000 . 7.000 3.173 1.911 4.406 . 0 0 "[ . 1 . 2]" 1
149 1 20 GLU QG 1 23 ILE MG 5.000 . 7.500 4.013 2.860 5.128 . 0 0 "[ . 1 . 2]" 1
150 1 21 LYS HA 1 21 LYS QD 3.300 . 4.300 3.672 2.070 4.205 . 0 0 "[ . 1 . 2]" 1
151 1 21 LYS HA 1 21 LYS QE 5.900 . 6.900 4.780 3.490 5.581 . 0 0 "[ . 1 . 2]" 1
152 1 21 LYS HA 1 21 LYS QG 3.300 . 4.300 3.025 2.204 3.458 . 0 0 "[ . 1 . 2]" 1
153 1 21 LYS HA 1 24 PHE QB 3.300 . 4.300 2.346 2.198 2.494 . 0 0 "[ . 1 . 2]" 1
154 1 21 LYS QB 1 21 LYS QD 2.700 . 4.700 2.120 1.946 2.396 . 0 0 "[ . 1 . 2]" 1
155 1 21 LYS QE 1 21 LYS QG 3.300 . 5.300 2.142 1.992 2.460 . 0 0 "[ . 1 . 2]" 1
156 1 21 LYS QE 1 25 GLU QG 5.000 . 7.000 4.539 2.148 6.353 . 0 0 "[ . 1 . 2]" 1
157 1 21 LYS QG 1 22 GLN HA 5.000 . 6.000 4.054 3.160 4.935 . 0 0 "[ . 1 . 2]" 1
158 1 21 LYS QG 1 25 GLU QG 3.300 . 5.300 4.399 2.798 5.300 . 0 0 "[ . 1 . 2]" 1
159 1 22 GLN HA 1 22 GLN QG 2.700 . 3.700 2.544 2.056 3.410 . 0 0 "[ . 1 . 2]" 1
160 1 22 GLN HA 1 25 GLU QB 5.000 . 6.000 3.188 2.745 4.275 . 0 0 "[ . 1 . 2]" 1
161 1 22 GLN HA 1 25 GLU QG 3.300 . 4.300 3.601 2.198 4.305 0.005 16 0 "[ . 1 . 2]" 1
162 1 22 GLN QG 1 23 ILE HA 5.000 . 6.000 4.598 3.282 5.828 . 0 0 "[ . 1 . 2]" 1
163 1 22 GLN QG 1 23 ILE QG 5.000 . 7.000 4.198 2.013 5.235 . 0 0 "[ . 1 . 2]" 1
164 1 23 ILE HA 1 23 ILE MD 3.300 . 4.800 3.440 1.975 3.913 . 0 0 "[ . 1 . 2]" 1
165 1 23 ILE HA 1 23 ILE QG 3.300 . 4.300 2.524 2.314 3.170 . 0 0 "[ . 1 . 2]" 1
166 1 23 ILE HA 1 23 ILE MG 2.700 . 4.200 2.326 2.150 2.418 . 0 0 "[ . 1 . 2]" 1
167 1 23 ILE HA 1 26 ASP QB 3.300 . 4.300 2.454 2.255 2.793 . 0 0 "[ . 1 . 2]" 1
168 1 23 ILE HB 1 23 ILE MD 2.700 . 4.200 2.390 2.056 3.223 . 0 0 "[ . 1 . 2]" 1
169 1 23 ILE MD 1 23 ILE MG 2.700 . 5.700 2.475 1.796 3.154 0.004 6 0 "[ . 1 . 2]" 1
170 1 23 ILE QG 1 23 ILE MG 2.700 . 5.200 2.187 1.983 2.368 . 0 0 "[ . 1 . 2]" 1
171 1 23 ILE MG 1 24 PHE HA 5.000 . 6.500 3.775 3.558 4.012 . 0 0 "[ . 1 . 2]" 1
172 1 23 ILE MG 1 26 ASP QB 5.000 . 7.500 3.422 3.212 3.656 . 0 0 "[ . 1 . 2]" 1
173 1 23 ILE MG 1 27 HIS QB 5.000 . 7.500 2.900 2.549 3.151 . 0 0 "[ . 1 . 2]" 1
174 1 24 PHE HA 1 27 HIS QB 3.300 . 4.300 2.646 2.504 2.779 . 0 0 "[ . 1 . 2]" 1
175 1 24 PHE QB 1 27 HIS QB 5.000 . 7.000 4.449 4.316 4.563 . 0 0 "[ . 1 . 2]" 1
176 1 25 GLU HA 1 25 GLU QG 2.700 . 3.700 2.495 2.063 3.403 . 0 0 "[ . 1 . 2]" 1
177 1 25 GLU HA 1 28 VAL HB 3.300 . 3.300 3.162 3.034 3.292 . 0 0 "[ . 1 . 2]" 1
178 1 25 GLU HA 1 28 VAL QG 3.300 . 5.700 3.221 3.077 3.363 . 0 0 "[ . 1 . 2]" 1
179 1 26 ASP HA 1 29 PHE QB 2.700 . 3.700 2.177 2.023 2.330 . 0 0 "[ . 1 . 2]" 1
180 1 27 HIS HA 1 30 CYS QB 3.300 . 4.300 2.969 2.795 3.383 . 0 0 "[ . 1 . 2]" 1
181 1 28 VAL HA 1 28 VAL QG 2.700 . 4.400 2.136 2.060 2.181 . 0 0 "[ . 1 . 2]" 1
182 1 28 VAL HA 1 31 HIS QB 3.300 . 4.300 2.891 2.831 2.980 . 0 0 "[ . 1 . 2]" 1
183 1 28 VAL QG 1 29 PHE HA 3.300 . 5.700 3.698 3.577 3.741 . 0 0 "[ . 1 . 2]" 1
184 1 28 VAL QG 1 29 PHE QB 3.300 . 6.700 4.341 4.255 4.430 . 0 0 "[ . 1 . 2]" 1
185 1 28 VAL QG 1 31 HIS QB 5.000 . 8.400 2.967 2.886 3.122 . 0 0 "[ . 1 . 2]" 1
186 1 29 PHE HA 1 32 SER QB 3.300 . 4.300 2.176 1.983 2.755 . 0 0 "[ . 1 . 2]" 1
187 1 29 PHE QB 1 30 CYS HA 5.000 . 6.000 3.900 3.785 4.133 . 0 0 "[ . 1 . 2]" 1
188 1 29 PHE QB 1 33 LEU QD 5.000 . 8.400 4.021 3.832 4.296 . 0 0 "[ . 1 . 2]" 1
189 1 30 CYS HA 1 33 LEU QB 5.000 . 6.000 3.666 3.648 3.688 . 0 0 "[ . 1 . 2]" 1
190 1 30 CYS HA 1 33 LEU QD 2.700 . 5.100 1.810 1.803 1.817 . 0 0 "[ . 1 . 2]" 1
191 1 30 CYS HA 1 33 LEU HG 2.700 . 2.700 2.730 2.727 2.733 0.033 8 0 "[ . 1 . 2]" 1
192 1 30 CYS QB 1 33 LEU QD 5.000 . 8.400 3.181 2.770 3.326 . 0 0 "[ . 1 . 2]" 1
193 1 30 CYS QB 1 33 LEU HG 5.000 . 6.000 4.781 4.593 4.836 . 0 0 "[ . 1 . 2]" 1
194 1 31 HIS QB 1 32 SER HA 5.000 . 6.000 4.005 3.991 4.016 . 0 0 "[ . 1 . 2]" 1
195 1 32 SER HA 1 33 LEU QD 5.000 . 7.400 5.201 5.190 5.215 . 0 0 "[ . 1 . 2]" 1
196 1 32 SER HA 1 33 LEU HG 5.000 . 5.000 5.066 5.063 5.071 0.071 18 0 "[ . 1 . 2]" 1
197 1 32 SER QB 1 33 LEU QD 5.000 . 8.400 3.772 3.720 3.820 . 0 0 "[ . 1 . 2]" 1
198 1 33 LEU HA 1 33 LEU QD 2.700 . 4.400 2.408 2.301 2.523 . 0 0 "[ . 1 . 2]" 1
199 1 33 LEU HA 1 33 LEU HG 2.700 . 2.700 2.801 2.796 2.806 0.106 20 0 "[ . 1 . 2]" 1
200 1 33 LEU QB 1 33 LEU QD 2.700 . 6.100 1.842 1.803 1.879 . 0 0 "[ . 1 . 2]" 1
201 1 1 GLN HA 1 1 GLN QE 5.000 . 6.000 4.281 3.011 5.054 . 0 0 "[ . 1 . 2]" 1
202 1 1 GLN HA 1 2 MET H 3.500 . 3.500 2.735 2.144 3.549 0.049 15 0 "[ . 1 . 2]" 1
203 1 2 MET HA 1 3 GLN H 3.500 . 3.500 2.749 2.153 3.550 0.050 14 0 "[ . 1 . 2]" 1
204 1 2 MET H 1 2 MET QB 3.500 . 4.100 2.681 2.173 3.399 . 0 0 "[ . 1 . 2]" 1
205 1 2 MET QB 1 3 GLN H 3.500 . 4.500 3.131 1.970 4.046 . 0 0 "[ . 1 . 2]" 1
206 1 2 MET H 1 2 MET QG 3.500 . 4.500 3.516 2.070 4.307 . 0 0 "[ . 1 . 2]" 1
207 1 2 MET QG 1 3 GLN H 5.000 . 6.000 3.918 2.065 4.752 . 0 0 "[ . 1 . 2]" 1
208 1 2 MET H 1 3 GLN QB 5.000 . 6.000 4.691 3.687 5.609 . 0 0 "[ . 1 . 2]" 1
209 1 2 MET H 1 3 GLN QG 5.000 . 6.000 4.719 2.574 5.714 . 0 0 "[ . 1 . 2]" 1
210 1 2 MET H 1 3 GLN H 5.000 . 5.000 3.319 1.981 4.637 . 0 0 "[ . 1 . 2]" 1
211 1 3 GLN H 1 3 GLN QB 3.500 . 4.100 2.699 2.081 3.399 . 0 0 "[ . 1 . 2]" 1
212 1 3 GLN QB 1 6 CYS H 5.000 . 6.000 5.259 3.680 6.015 0.015 1 0 "[ . 1 . 2]" 1
213 1 3 GLN H 1 3 GLN QG 3.500 . 4.500 3.410 2.228 4.157 . 0 0 "[ . 1 . 2]" 1
214 1 3 GLN H 1 4 PRO QD 5.000 . 6.000 3.454 1.883 4.346 . 0 0 "[ . 1 . 2]" 1
215 1 4 PRO HA 1 5 LEU H 3.500 . 3.500 2.815 2.301 3.514 0.014 18 0 "[ . 1 . 2]" 1
216 1 4 PRO QB 1 5 LEU H 3.500 . 4.500 3.159 2.266 4.010 . 0 0 "[ . 1 . 2]" 1
217 1 4 PRO QB 1 6 CYS H 3.500 . 4.500 3.790 2.289 4.520 0.020 17 0 "[ . 1 . 2]" 1
218 1 4 PRO QD 1 5 LEU H 5.000 . 6.000 3.978 2.671 4.998 . 0 0 "[ . 1 . 2]" 1
219 1 4 PRO QG 1 5 LEU H 5.000 . 6.000 4.145 2.810 4.874 . 0 0 "[ . 1 . 2]" 1
220 1 4 PRO QG 1 6 CYS H 5.000 . 6.000 5.009 2.248 5.915 . 0 0 "[ . 1 . 2]" 1
221 1 5 LEU H 1 5 LEU HA 2.900 . 2.900 2.596 2.272 2.939 0.039 2 0 "[ . 1 . 2]" 1
222 1 5 LEU HA 1 6 CYS H 3.500 . 3.500 3.000 2.719 3.291 . 0 0 "[ . 1 . 2]" 1
223 1 5 LEU HA 1 18 ALA H 5.000 . 5.000 3.995 3.566 4.423 . 0 0 "[ . 1 . 2]" 1
224 1 5 LEU H 1 5 LEU QB 2.900 . 3.500 2.653 2.165 3.092 . 0 0 "[ . 1 . 2]" 1
225 1 5 LEU QB 1 6 CYS H 3.500 . 4.500 3.697 3.387 3.884 . 0 0 "[ . 1 . 2]" 1
226 1 5 LEU H 1 5 LEU QD 3.500 . 5.200 3.617 2.968 4.064 . 0 0 "[ . 1 . 2]" 1
227 1 5 LEU QD 1 6 CYS H 3.500 . 5.900 4.511 4.350 4.646 . 0 0 "[ . 1 . 2]" 1
228 1 5 LEU QD 1 18 ALA H 5.000 . 7.400 3.864 2.687 4.593 . 0 0 "[ . 1 . 2]" 1
229 1 5 LEU HG 1 18 ALA H 5.000 . 5.000 4.100 3.413 5.004 0.004 18 0 "[ . 1 . 2]" 1
230 1 5 LEU H 1 6 CYS H 2.900 . 2.900 2.628 2.439 2.808 . 0 0 "[ . 1 . 2]" 1
231 1 6 CYS H 1 6 CYS HA 2.900 . 2.900 2.824 2.746 2.901 0.001 5 0 "[ . 1 . 2]" 1
232 1 6 CYS HA 1 7 PHE H 2.900 . 2.900 2.531 2.207 2.674 . 0 0 "[ . 1 . 2]" 1
233 1 6 CYS HA 1 16 PHE H 5.000 . 5.000 4.819 4.593 5.009 0.009 20 0 "[ . 1 . 2]" 1
234 1 6 CYS HA 1 18 ALA H 3.500 . 3.500 2.435 2.216 2.619 . 0 0 "[ . 1 . 2]" 1
235 1 6 CYS H 1 6 CYS QB 2.900 . 3.500 3.211 2.835 3.464 . 0 0 "[ . 1 . 2]" 1
236 1 6 CYS QB 1 7 PHE H 2.900 . 3.900 2.224 1.918 2.952 . 0 0 "[ . 1 . 2]" 1
237 1 6 CYS QB 1 8 ASN H 5.000 . 6.000 5.323 4.655 5.907 . 0 0 "[ . 1 . 2]" 1
238 1 6 CYS QB 1 18 ALA H 5.000 . 6.000 3.482 2.847 4.422 . 0 0 "[ . 1 . 2]" 1
239 1 6 CYS H 1 7 PHE H 5.000 . 5.000 4.303 4.130 4.380 . 0 0 "[ . 1 . 2]" 1
240 1 6 CYS H 1 18 ALA HA 5.000 . 5.000 3.965 3.277 4.656 . 0 0 "[ . 1 . 2]" 1
241 1 6 CYS H 1 18 ALA MB 5.000 . 6.500 2.949 2.241 3.376 . 0 0 "[ . 1 . 2]" 1
242 1 7 PHE HA 1 8 ASN H 2.900 . 2.900 2.268 2.139 2.536 . 0 0 "[ . 1 . 2]" 1
243 1 7 PHE HA 1 16 PHE H 5.000 . 5.000 4.653 4.552 4.806 . 0 0 "[ . 1 . 2]" 1
244 1 7 PHE H 1 7 PHE QB 3.500 . 4.100 2.658 2.268 2.928 . 0 0 "[ . 1 . 2]" 1
245 1 7 PHE QB 1 8 ASN H 3.500 . 4.500 2.905 2.152 3.445 . 0 0 "[ . 1 . 2]" 1
246 1 7 PHE QB 1 16 PHE H 5.000 . 6.000 3.602 3.021 4.072 . 0 0 "[ . 1 . 2]" 1
247 1 7 PHE H 1 7 PHE QD 3.500 . 5.500 3.556 2.973 4.194 . 0 0 "[ . 1 . 2]" 1
248 1 7 PHE QD 1 8 ASN H 5.000 . 7.000 3.611 2.521 4.364 . 0 0 "[ . 1 . 2]" 1
249 1 7 PHE QD 1 16 PHE H 5.000 . 7.000 5.155 4.647 5.838 . 0 0 "[ . 1 . 2]" 1
250 1 7 PHE QD 1 18 ALA H 5.000 . 7.000 5.234 4.196 5.960 . 0 0 "[ . 1 . 2]" 1
251 1 7 PHE QD 1 20 GLU H 5.000 . 7.000 4.526 3.365 5.808 . 0 0 "[ . 1 . 2]" 1
252 1 7 PHE QD 1 21 LYS H 5.000 . 7.000 4.296 3.662 4.924 . 0 0 "[ . 1 . 2]" 1
253 1 7 PHE QD 1 24 PHE H 5.000 . 7.000 4.987 4.005 5.974 . 0 0 "[ . 1 . 2]" 1
254 1 7 PHE H 1 7 PHE QE 5.000 . 7.000 5.299 4.594 5.995 . 0 0 "[ . 1 . 2]" 1
255 1 7 PHE QE 1 21 LYS H 3.500 . 5.500 3.910 2.653 5.502 0.002 12 0 "[ . 1 . 2]" 1
256 1 7 PHE QE 1 24 PHE H 5.000 . 7.000 6.159 5.259 6.896 . 0 0 "[ . 1 . 2]" 1
257 1 7 PHE QE 1 25 GLU H 5.000 . 7.000 6.618 5.731 7.006 0.006 16 0 "[ . 1 . 2]" 1
258 1 7 PHE H 1 8 ASN H 5.000 . 5.000 4.303 3.964 4.576 . 0 0 "[ . 1 . 2]" 1
259 1 7 PHE H 1 15 ILE HA 5.000 . 5.000 4.553 4.159 5.016 0.016 2 0 "[ . 1 . 2]" 1
260 1 7 PHE H 1 15 ILE MG 3.500 . 5.000 3.212 2.603 4.082 . 0 0 "[ . 1 . 2]" 1
261 1 7 PHE H 1 16 PHE QB 5.000 . 6.000 3.693 3.132 4.172 . 0 0 "[ . 1 . 2]" 1
262 1 7 PHE H 1 16 PHE QD 5.000 . 7.000 4.418 3.559 5.224 . 0 0 "[ . 1 . 2]" 1
263 1 7 PHE H 1 16 PHE H 3.500 . 3.500 2.771 2.388 3.286 . 0 0 "[ . 1 . 2]" 1
264 1 7 PHE H 1 17 PRO HA 5.000 . 5.000 4.012 3.783 4.248 . 0 0 "[ . 1 . 2]" 1
265 1 7 PHE H 1 18 ALA HA 5.000 . 5.000 4.314 3.250 4.927 . 0 0 "[ . 1 . 2]" 1
266 1 7 PHE H 1 18 ALA MB 5.000 . 6.500 4.995 4.297 5.518 . 0 0 "[ . 1 . 2]" 1
267 1 7 PHE H 1 18 ALA H 5.000 . 5.000 4.717 4.168 5.007 0.007 15 0 "[ . 1 . 2]" 1
268 1 8 ASN HA 1 9 CYS H 2.900 . 2.900 2.163 2.143 2.183 . 0 0 "[ . 1 . 2]" 1
269 1 8 ASN HA 1 16 PHE H 5.000 . 5.000 3.525 3.274 3.789 . 0 0 "[ . 1 . 2]" 1
270 1 8 ASN H 1 8 ASN QB 2.900 . 3.500 2.692 2.236 3.242 . 0 0 "[ . 1 . 2]" 1
271 1 8 ASN QB 1 9 CYS H 3.500 . 4.500 3.148 3.037 3.539 . 0 0 "[ . 1 . 2]" 1
272 1 8 ASN QB 1 13 ASP H 5.000 . 6.000 5.558 5.348 6.002 0.002 12 0 "[ . 1 . 2]" 1
273 1 8 ASN QB 1 16 PHE H 5.000 . 6.000 5.059 4.145 5.611 . 0 0 "[ . 1 . 2]" 1
274 1 8 ASN H 1 8 ASN QD 3.500 . 4.500 4.174 3.711 4.500 . 0 0 "[ . 1 . 2]" 1
275 1 8 ASN QD 1 9 CYS H 5.000 . 6.000 5.004 3.714 5.537 . 0 0 "[ . 1 . 2]" 1
276 1 8 ASN QD 1 13 ASP HA 5.000 . 6.000 5.458 3.798 6.004 0.004 1 0 "[ . 1 . 2]" 1
277 1 8 ASN QD 1 15 ILE HB 5.000 . 6.000 5.137 3.883 6.008 0.008 20 0 "[ . 1 . 2]" 1
278 1 8 ASN QD 1 15 ILE MD 5.000 . 7.500 3.452 1.820 4.680 . 0 0 "[ . 1 . 2]" 1
279 1 8 ASN QD 1 15 ILE QG 5.000 . 7.000 2.768 1.866 3.687 . 0 0 "[ . 1 . 2]" 1
280 1 8 ASN QD 1 15 ILE MG 5.000 . 7.500 3.187 1.919 4.015 . 0 0 "[ . 1 . 2]" 1
281 1 8 ASN H 1 9 CYS H 5.000 . 5.000 4.376 4.186 4.548 . 0 0 "[ . 1 . 2]" 1
282 1 8 ASN H 1 15 ILE MG 5.000 . 6.500 4.300 3.214 4.864 . 0 0 "[ . 1 . 2]" 1
283 1 8 ASN H 1 24 PHE QD 5.000 . 7.000 4.828 4.161 5.422 . 0 0 "[ . 1 . 2]" 1
284 1 8 ASN H 1 24 PHE QE 5.000 . 7.000 3.708 3.179 4.196 . 0 0 "[ . 1 . 2]" 1
285 1 9 CYS HA 1 11 ILE H 5.000 . 5.000 3.613 3.502 3.839 . 0 0 "[ . 1 . 2]" 1
286 1 9 CYS HA 1 12 CYS H 5.000 . 5.000 4.920 4.803 5.024 0.024 18 0 "[ . 1 . 2]" 1
287 1 9 CYS HA 1 13 ASP H 5.000 . 5.000 4.808 4.600 4.966 . 0 0 "[ . 1 . 2]" 1
288 1 9 CYS H 1 9 CYS QB 2.900 . 3.500 2.242 2.205 2.276 . 0 0 "[ . 1 . 2]" 1
289 1 9 CYS QB 1 11 ILE H 5.000 . 6.000 3.707 3.326 3.910 . 0 0 "[ . 1 . 2]" 1
290 1 9 CYS QB 1 12 CYS H 5.000 . 6.000 3.335 3.137 3.564 . 0 0 "[ . 1 . 2]" 1
291 1 9 CYS QB 1 13 ASP H 3.500 . 4.500 3.002 2.162 3.538 . 0 0 "[ . 1 . 2]" 1
292 1 9 CYS QB 1 14 LYS H 2.900 . 3.900 2.032 1.801 3.180 . 0 0 "[ . 1 . 2]" 1
293 1 9 CYS H 1 10 PRO QD 5.000 . 6.000 4.190 4.104 4.308 . 0 0 "[ . 1 . 2]" 1
294 1 9 CYS H 1 13 ASP HA 5.000 . 5.000 4.088 3.659 4.532 . 0 0 "[ . 1 . 2]" 1
295 1 9 CYS H 1 13 ASP H 5.000 . 5.000 4.502 4.206 4.864 . 0 0 "[ . 1 . 2]" 1
296 1 9 CYS H 1 14 LYS QB 5.000 . 6.000 3.379 2.726 4.016 . 0 0 "[ . 1 . 2]" 1
297 1 9 CYS H 1 14 LYS H 5.000 . 5.000 3.471 2.955 4.672 . 0 0 "[ . 1 . 2]" 1
298 1 9 CYS H 1 15 ILE MG 5.000 . 6.500 4.645 3.919 5.044 . 0 0 "[ . 1 . 2]" 1
299 1 9 CYS H 1 16 PHE QD 5.000 . 7.000 4.194 3.380 4.871 . 0 0 "[ . 1 . 2]" 1
300 1 9 CYS H 1 16 PHE QE 5.000 . 7.000 3.920 2.672 4.887 . 0 0 "[ . 1 . 2]" 1
301 1 9 CYS H 1 16 PHE H 5.000 . 5.000 4.946 4.805 5.009 0.009 18 0 "[ . 1 . 2]" 1
302 1 9 CYS H 1 24 PHE QD 5.000 . 7.000 4.332 3.823 4.800 . 0 0 "[ . 1 . 2]" 1
303 1 9 CYS H 1 24 PHE QE 5.000 . 7.000 3.262 2.734 4.037 . 0 0 "[ . 1 . 2]" 1
304 1 10 PRO HA 1 11 ILE H 5.000 . 5.000 3.375 3.094 3.463 . 0 0 "[ . 1 . 2]" 1
305 1 10 PRO QB 1 11 ILE H 5.000 . 6.000 3.577 3.204 3.944 . 0 0 "[ . 1 . 2]" 1
306 1 10 PRO QD 1 11 ILE H 3.500 . 4.500 2.767 2.449 3.143 . 0 0 "[ . 1 . 2]" 1
307 1 10 PRO QG 1 11 ILE H 5.000 . 6.000 3.287 2.755 3.962 . 0 0 "[ . 1 . 2]" 1
308 1 11 ILE HA 1 12 CYS H 5.000 . 5.000 3.597 3.591 3.603 . 0 0 "[ . 1 . 2]" 1
309 1 11 ILE H 1 11 ILE HB 3.500 . 3.500 2.642 2.574 2.881 . 0 0 "[ . 1 . 2]" 1
310 1 11 ILE HB 1 12 CYS H 3.500 . 3.500 2.349 2.303 2.366 . 0 0 "[ . 1 . 2]" 1
311 1 11 ILE H 1 11 ILE MD 5.000 . 6.500 2.323 1.966 3.631 . 0 0 "[ . 1 . 2]" 1
312 1 11 ILE MD 1 12 CYS H 5.000 . 6.500 3.627 3.411 4.598 . 0 0 "[ . 1 . 2]" 1
313 1 11 ILE MD 1 31 HIS H 5.000 . 6.500 3.931 3.676 5.201 . 0 0 "[ . 1 . 2]" 1
314 1 11 ILE H 1 11 ILE QG 3.500 . 4.500 2.619 2.310 3.316 . 0 0 "[ . 1 . 2]" 1
315 1 11 ILE QG 1 12 CYS H 5.000 . 6.000 4.124 3.578 4.219 . 0 0 "[ . 1 . 2]" 1
316 1 11 ILE H 1 11 ILE MG 3.500 . 5.000 3.813 3.777 3.938 . 0 0 "[ . 1 . 2]" 1
317 1 11 ILE MG 1 12 CYS H 3.500 . 5.000 3.380 3.335 3.534 . 0 0 "[ . 1 . 2]" 1
318 1 11 ILE MG 1 13 ASP H 5.000 . 6.500 4.967 4.878 5.214 . 0 0 "[ . 1 . 2]" 1
319 1 11 ILE MG 1 31 HIS H 5.000 . 6.500 4.807 4.719 4.897 . 0 0 "[ . 1 . 2]" 1
320 1 11 ILE H 1 12 CYS H 2.900 . 2.900 2.561 2.184 2.732 . 0 0 "[ . 1 . 2]" 1
321 1 11 ILE H 1 13 ASP H 5.000 . 5.000 3.339 2.623 4.161 . 0 0 "[ . 1 . 2]" 1
322 1 11 ILE H 1 27 HIS HD2 5.800 . 5.800 5.329 5.264 5.458 . 0 0 "[ . 1 . 2]" 1
323 1 11 ILE H 1 31 HIS HD2 5.000 . 5.000 5.009 4.997 5.017 0.017 10 0 "[ . 1 . 2]" 1
324 1 12 CYS HA 1 13 ASP H 3.500 . 3.500 3.349 3.273 3.555 0.055 20 0 "[ . 1 . 2]" 1
325 1 12 CYS HA 1 14 LYS H 5.000 . 5.000 4.822 4.510 5.043 0.043 5 0 "[ . 1 . 2]" 1
326 1 12 CYS H 1 12 CYS QB 3.500 . 4.100 2.816 2.771 2.856 . 0 0 "[ . 1 . 2]" 1
327 1 12 CYS QB 1 13 ASP H 2.900 . 3.900 3.771 3.324 3.889 . 0 0 "[ . 1 . 2]" 1
328 1 12 CYS H 1 13 ASP HA 5.000 . 5.000 4.340 4.270 4.382 . 0 0 "[ . 1 . 2]" 1
329 1 12 CYS H 1 13 ASP H 2.900 . 2.900 2.090 1.984 2.228 . 0 0 "[ . 1 . 2]" 1
330 1 12 CYS H 1 27 HIS HD2 5.000 . 5.000 5.113 5.089 5.134 0.134 17 0 "[ . 1 . 2]" 1
331 1 12 CYS H 1 31 HIS HD2 5.000 . 5.000 4.742 4.598 4.790 . 0 0 "[ . 1 . 2]" 1
332 1 13 ASP H 1 13 ASP HA 2.900 . 2.900 2.344 2.280 2.648 . 0 0 "[ . 1 . 2]" 1
333 1 13 ASP HA 1 14 LYS H 3.500 . 3.500 3.072 2.795 3.508 0.008 20 0 "[ . 1 . 2]" 1
334 1 13 ASP H 1 13 ASP QB 3.500 . 4.100 3.268 3.066 3.518 . 0 0 "[ . 1 . 2]" 1
335 1 13 ASP QB 1 14 LYS H 5.000 . 6.000 3.686 3.350 3.875 . 0 0 "[ . 1 . 2]" 1
336 1 13 ASP H 1 14 LYS HA 5.000 . 5.000 4.983 4.677 5.054 0.054 12 0 "[ . 1 . 2]" 1
337 1 13 ASP H 1 14 LYS QB 5.000 . 6.000 4.036 3.452 4.185 . 0 0 "[ . 1 . 2]" 1
338 1 14 LYS HA 1 15 ILE H 2.900 . 2.900 2.336 2.134 2.659 . 0 0 "[ . 1 . 2]" 1
339 1 14 LYS H 1 14 LYS QB 2.900 . 3.500 2.164 2.059 2.333 . 0 0 "[ . 1 . 2]" 1
340 1 14 LYS QB 1 15 ILE H 2.900 . 3.900 3.144 2.257 3.861 . 0 0 "[ . 1 . 2]" 1
341 1 14 LYS H 1 14 LYS QD 5.000 . 6.000 4.342 3.398 4.669 . 0 0 "[ . 1 . 2]" 1
342 1 14 LYS QD 1 15 ILE H 2.900 . 3.900 2.874 1.915 3.928 0.028 3 0 "[ . 1 . 2]" 1
343 1 14 LYS QE 1 15 ILE H 5.000 . 6.000 4.178 2.271 5.455 . 0 0 "[ . 1 . 2]" 1
344 1 14 LYS H 1 14 LYS QG 3.500 . 4.500 3.652 3.110 4.097 . 0 0 "[ . 1 . 2]" 1
345 1 14 LYS H 1 15 ILE H 5.000 . 5.000 4.549 4.384 4.663 . 0 0 "[ . 1 . 2]" 1
346 1 14 LYS H 1 16 PHE QE 5.000 . 7.000 5.142 4.673 5.820 . 0 0 "[ . 1 . 2]" 1
347 1 15 ILE HA 1 16 PHE H 2.900 . 2.900 2.267 2.177 2.367 . 0 0 "[ . 1 . 2]" 1
348 1 15 ILE H 1 15 ILE HB 2.900 . 2.900 2.793 2.575 2.928 0.028 14 0 "[ . 1 . 2]" 1
349 1 15 ILE HB 1 16 PHE H 5.000 . 5.000 3.731 3.463 3.999 . 0 0 "[ . 1 . 2]" 1
350 1 15 ILE H 1 15 ILE MD 3.500 . 5.000 3.064 1.974 4.351 . 0 0 "[ . 1 . 2]" 1
351 1 15 ILE MD 1 16 PHE H 3.500 . 5.000 4.864 4.588 5.006 0.006 7 0 "[ . 1 . 2]" 1
352 1 15 ILE H 1 15 ILE QG 2.900 . 3.900 2.923 1.984 3.642 . 0 0 "[ . 1 . 2]" 1
353 1 15 ILE QG 1 16 PHE H 5.000 . 6.000 4.079 4.005 4.160 . 0 0 "[ . 1 . 2]" 1
354 1 15 ILE H 1 15 ILE MG 3.500 . 5.000 3.907 3.789 3.966 . 0 0 "[ . 1 . 2]" 1
355 1 15 ILE MG 1 16 PHE H 2.900 . 4.400 2.045 1.884 2.349 . 0 0 "[ . 1 . 2]" 1
356 1 15 ILE H 1 16 PHE QE 5.000 . 7.000 4.405 3.493 5.086 . 0 0 "[ . 1 . 2]" 1
357 1 15 ILE H 1 16 PHE H 5.000 . 5.000 4.446 4.292 4.608 . 0 0 "[ . 1 . 2]" 1
358 1 16 PHE H 1 16 PHE HA 2.900 . 2.900 2.909 2.888 2.923 0.023 18 0 "[ . 1 . 2]" 1
359 1 16 PHE H 1 16 PHE QB 2.900 . 3.500 2.912 2.678 3.233 . 0 0 "[ . 1 . 2]" 1
360 1 16 PHE QB 1 20 GLU H 5.000 . 6.000 4.229 4.039 4.550 . 0 0 "[ . 1 . 2]" 1
361 1 16 PHE H 1 16 PHE QD 2.900 . 4.900 2.835 2.199 3.590 . 0 0 "[ . 1 . 2]" 1
362 1 16 PHE QD 1 27 HIS H 5.000 . 7.000 5.978 5.583 6.557 . 0 0 "[ . 1 . 2]" 1
363 1 16 PHE H 1 16 PHE QE 5.000 . 7.000 4.786 4.000 5.609 . 0 0 "[ . 1 . 2]" 1
364 1 16 PHE QE 1 27 HIS H 5.000 . 7.000 4.985 4.760 5.255 . 0 0 "[ . 1 . 2]" 1
365 1 16 PHE H 1 17 PRO QD 5.000 . 6.000 4.272 3.891 4.379 . 0 0 "[ . 1 . 2]" 1
366 1 16 PHE H 1 24 PHE QD 5.000 . 7.000 4.744 4.018 5.504 . 0 0 "[ . 1 . 2]" 1
367 1 16 PHE HZ 1 27 HIS H 5.000 . 5.000 5.018 5.002 5.040 0.040 18 0 "[ . 1 . 2]" 1
368 1 17 PRO HA 1 18 ALA H 2.900 . 2.900 2.301 2.223 2.365 . 0 0 "[ . 1 . 2]" 1
369 1 17 PRO HA 1 19 THR H 5.000 . 5.000 4.066 3.887 4.209 . 0 0 "[ . 1 . 2]" 1
370 1 17 PRO QB 1 18 ALA H 3.500 . 4.500 2.802 2.617 2.987 . 0 0 "[ . 1 . 2]" 1
371 1 17 PRO QB 1 19 THR H 5.000 . 6.000 2.420 2.284 2.532 . 0 0 "[ . 1 . 2]" 1
372 1 17 PRO QD 1 20 GLU H 5.000 . 6.000 4.025 3.756 4.425 . 0 0 "[ . 1 . 2]" 1
373 1 17 PRO QG 1 19 THR H 3.500 . 4.500 3.865 3.393 4.531 0.031 7 0 "[ . 1 . 2]" 1
374 1 18 ALA H 1 18 ALA HA 2.900 . 2.900 2.783 2.743 2.843 . 0 0 "[ . 1 . 2]" 1
375 1 18 ALA HA 1 19 THR H 5.000 . 5.000 3.483 3.450 3.522 . 0 0 "[ . 1 . 2]" 1
376 1 18 ALA HA 1 20 GLU H 5.000 . 5.000 3.774 3.540 4.077 . 0 0 "[ . 1 . 2]" 1
377 1 18 ALA H 1 18 ALA MB 2.900 . 4.000 2.122 2.025 2.208 . 0 0 "[ . 1 . 2]" 1
378 1 18 ALA MB 1 19 THR H 3.500 . 5.000 2.877 2.720 2.994 . 0 0 "[ . 1 . 2]" 1
379 1 18 ALA MB 1 20 GLU H 5.000 . 6.500 4.336 4.178 4.563 . 0 0 "[ . 1 . 2]" 1
380 1 18 ALA H 1 19 THR H 2.900 . 2.900 2.716 2.525 2.848 . 0 0 "[ . 1 . 2]" 1
381 1 18 ALA H 1 20 GLU H 5.000 . 5.000 4.087 3.969 4.249 . 0 0 "[ . 1 . 2]" 1
382 1 19 THR HA 1 20 GLU H 3.500 . 3.500 3.370 3.228 3.475 . 0 0 "[ . 1 . 2]" 1
383 1 19 THR HA 1 21 LYS H 5.000 . 5.000 3.496 3.358 3.680 . 0 0 "[ . 1 . 2]" 1
384 1 19 THR H 1 19 THR HB 3.500 . 3.500 3.467 3.447 3.491 . 0 0 "[ . 1 . 2]" 1
385 1 19 THR HB 1 20 GLU H 5.000 . 5.000 3.835 3.541 4.126 . 0 0 "[ . 1 . 2]" 1
386 1 19 THR HB 1 21 LYS H 5.000 . 5.000 4.932 4.822 5.012 0.012 3 0 "[ . 1 . 2]" 1
387 1 19 THR H 1 19 THR MG 2.900 . 4.400 2.996 2.921 3.078 . 0 0 "[ . 1 . 2]" 1
388 1 19 THR MG 1 20 GLU H 3.500 . 5.000 4.380 4.289 4.463 . 0 0 "[ . 1 . 2]" 1
389 1 19 THR H 1 20 GLU HA 5.000 . 5.000 5.050 5.034 5.069 0.069 12 0 "[ . 1 . 2]" 1
390 1 19 THR H 1 20 GLU QG 5.000 . 6.000 4.979 4.158 5.995 . 0 0 "[ . 1 . 2]" 1
391 1 19 THR H 1 20 GLU H 2.900 . 2.900 2.483 2.393 2.665 . 0 0 "[ . 1 . 2]" 1
392 1 20 GLU H 1 20 GLU HA 2.900 . 2.900 2.914 2.911 2.919 0.019 10 0 "[ . 1 . 2]" 1
393 1 20 GLU HA 1 21 LYS H 3.500 . 3.500 2.910 2.854 2.986 . 0 0 "[ . 1 . 2]" 1
394 1 20 GLU HA 1 22 GLN H 5.000 . 5.000 3.254 3.138 3.444 . 0 0 "[ . 1 . 2]" 1
395 1 20 GLU HA 1 23 ILE H 5.000 . 5.000 3.388 3.152 3.655 . 0 0 "[ . 1 . 2]" 1
396 1 20 GLU HA 1 24 PHE H 5.000 . 5.000 4.678 4.261 5.003 0.003 12 0 "[ . 1 . 2]" 1
397 1 20 GLU H 1 20 GLU QB 2.900 . 3.500 2.260 2.183 2.439 . 0 0 "[ . 1 . 2]" 1
398 1 20 GLU QB 1 21 LYS H 5.000 . 6.000 3.788 3.737 3.832 . 0 0 "[ . 1 . 2]" 1
399 1 20 GLU QB 1 22 GLN H 5.000 . 6.000 4.447 4.161 4.728 . 0 0 "[ . 1 . 2]" 1
400 1 20 GLU QB 1 23 ILE H 5.000 . 6.000 3.500 2.970 3.974 . 0 0 "[ . 1 . 2]" 1
401 1 20 GLU QB 1 24 PHE H 3.500 . 4.500 3.577 3.319 3.792 . 0 0 "[ . 1 . 2]" 1
402 1 20 GLU H 1 20 GLU QG 3.500 . 4.500 3.414 2.641 4.067 . 0 0 "[ . 1 . 2]" 1
403 1 20 GLU QG 1 21 LYS H 5.000 . 6.000 4.698 4.556 4.977 . 0 0 "[ . 1 . 2]" 1
404 1 20 GLU H 1 21 LYS HA 5.000 . 5.000 4.594 4.508 4.635 . 0 0 "[ . 1 . 2]" 1
405 1 20 GLU H 1 21 LYS H 3.500 . 3.500 2.852 2.727 2.939 . 0 0 "[ . 1 . 2]" 1
406 1 20 GLU H 1 22 GLN H 5.000 . 5.000 5.025 5.010 5.057 0.057 10 0 "[ . 1 . 2]" 1
407 1 20 GLU H 1 23 ILE MD 5.000 . 6.500 5.179 4.358 6.512 0.012 14 0 "[ . 1 . 2]" 1
408 1 21 LYS H 1 21 LYS HA 2.900 . 2.900 2.781 2.758 2.816 . 0 0 "[ . 1 . 2]" 1
409 1 21 LYS HA 1 22 GLN H 3.500 . 3.500 3.482 3.464 3.507 0.007 15 0 "[ . 1 . 2]" 1
410 1 21 LYS HA 1 23 ILE H 5.000 . 5.000 4.485 4.135 4.793 . 0 0 "[ . 1 . 2]" 1
411 1 21 LYS HA 1 24 PHE H 5.000 . 5.000 3.361 3.248 3.482 . 0 0 "[ . 1 . 2]" 1
412 1 21 LYS HA 1 25 GLU H 5.000 . 5.000 4.123 3.780 4.291 . 0 0 "[ . 1 . 2]" 1
413 1 21 LYS H 1 21 LYS QB 2.900 . 3.500 2.386 2.174 2.626 . 0 0 "[ . 1 . 2]" 1
414 1 21 LYS QB 1 22 GLN H 2.900 . 3.900 3.237 2.668 3.595 . 0 0 "[ . 1 . 2]" 1
415 1 21 LYS H 1 21 LYS QD 5.000 . 6.000 4.035 1.885 4.610 . 0 0 "[ . 1 . 2]" 1
416 1 21 LYS QD 1 22 GLN H 3.500 . 4.500 3.492 2.041 4.506 0.006 10 0 "[ . 1 . 2]" 1
417 1 21 LYS QD 1 25 GLU H 5.000 . 6.000 4.958 3.722 6.002 0.002 1 0 "[ . 1 . 2]" 1
418 1 21 LYS H 1 21 LYS QG 3.500 . 4.500 2.949 1.987 4.042 . 0 0 "[ . 1 . 2]" 1
419 1 21 LYS QG 1 22 GLN H 3.500 . 4.500 2.982 1.973 4.484 . 0 0 "[ . 1 . 2]" 1
420 1 21 LYS QG 1 25 GLU H 5.000 . 6.000 5.171 4.239 5.919 . 0 0 "[ . 1 . 2]" 1
421 1 21 LYS H 1 22 GLN H 2.900 . 2.900 2.700 2.616 2.756 . 0 0 "[ . 1 . 2]" 1
422 1 21 LYS H 1 23 ILE H 5.000 . 5.000 4.417 4.078 4.757 . 0 0 "[ . 1 . 2]" 1
423 1 22 GLN HA 1 22 GLN QE 5.000 . 6.000 3.209 2.080 4.609 . 0 0 "[ . 1 . 2]" 1
424 1 22 GLN H 1 22 GLN HA 2.900 . 2.900 2.835 2.811 2.877 . 0 0 "[ . 1 . 2]" 1
425 1 22 GLN HA 1 23 ILE H 3.500 . 3.500 3.530 3.498 3.551 0.051 5 0 "[ . 1 . 2]" 1
426 1 22 GLN HA 1 24 PHE H 5.000 . 5.000 4.283 4.200 4.414 . 0 0 "[ . 1 . 2]" 1
427 1 22 GLN HA 1 25 GLU H 5.000 . 5.000 3.625 3.431 3.869 . 0 0 "[ . 1 . 2]" 1
428 1 22 GLN HA 1 26 ASP H 5.000 . 5.000 4.319 4.049 4.511 . 0 0 "[ . 1 . 2]" 1
429 1 22 GLN H 1 22 GLN QB 2.900 . 3.500 2.226 2.045 2.621 . 0 0 "[ . 1 . 2]" 1
430 1 22 GLN QB 1 23 ILE H 2.900 . 3.900 2.585 2.254 3.530 . 0 0 "[ . 1 . 2]" 1
431 1 22 GLN QE 1 22 GLN QG 2.900 . 4.900 2.216 2.068 2.529 . 0 0 "[ . 1 . 2]" 1
432 1 22 GLN H 1 22 GLN QE 5.000 . 6.000 4.776 2.153 5.848 . 0 0 "[ . 1 . 2]" 1
433 1 22 GLN QE 1 25 GLU QB 5.000 . 7.000 4.530 2.835 6.209 . 0 0 "[ . 1 . 2]" 1
434 1 22 GLN QE 1 26 ASP H 5.000 . 6.000 5.213 3.481 6.044 0.044 10 0 "[ . 1 . 2]" 1
435 1 22 GLN H 1 22 GLN QG 3.500 . 4.500 3.525 1.998 4.063 . 0 0 "[ . 1 . 2]" 1
436 1 22 GLN QG 1 23 ILE H 3.500 . 4.500 3.828 1.952 4.455 . 0 0 "[ . 1 . 2]" 1
437 1 22 GLN H 1 23 ILE H 2.900 . 2.900 2.623 2.439 2.789 . 0 0 "[ . 1 . 2]" 1
438 1 22 GLN H 1 24 PHE QD 5.000 . 7.000 6.274 6.081 6.489 . 0 0 "[ . 1 . 2]" 1
439 1 22 GLN H 1 24 PHE H 5.000 . 5.000 3.830 3.757 3.945 . 0 0 "[ . 1 . 2]" 1
440 1 23 ILE H 1 23 ILE HA 2.900 . 2.900 2.847 2.807 2.886 . 0 0 "[ . 1 . 2]" 1
441 1 23 ILE HA 1 24 PHE H 3.500 . 3.500 3.494 3.486 3.503 0.003 5 0 "[ . 1 . 2]" 1
442 1 23 ILE HA 1 25 GLU H 5.000 . 5.000 4.254 4.157 4.412 . 0 0 "[ . 1 . 2]" 1
443 1 23 ILE HA 1 26 ASP H 5.000 . 5.000 3.309 3.217 3.437 . 0 0 "[ . 1 . 2]" 1
444 1 23 ILE HA 1 27 HIS H 5.000 . 5.000 3.714 3.437 3.925 . 0 0 "[ . 1 . 2]" 1
445 1 23 ILE H 1 23 ILE HB 2.900 . 2.900 2.617 2.526 2.735 . 0 0 "[ . 1 . 2]" 1
446 1 23 ILE HB 1 24 PHE H 3.500 . 3.500 2.842 2.796 2.862 . 0 0 "[ . 1 . 2]" 1
447 1 23 ILE H 1 23 ILE MD 3.500 . 5.000 2.790 1.915 3.757 . 0 0 "[ . 1 . 2]" 1
448 1 23 ILE MD 1 24 PHE H 5.000 . 6.500 4.198 3.524 4.800 . 0 0 "[ . 1 . 2]" 1
449 1 23 ILE MD 1 26 ASP H 5.000 . 6.500 5.937 4.699 6.528 0.028 8 0 "[ . 1 . 2]" 1
450 1 23 ILE H 1 23 ILE QG 2.900 . 3.900 2.282 1.957 2.891 . 0 0 "[ . 1 . 2]" 1
451 1 23 ILE QG 1 24 PHE H 3.500 . 4.500 4.079 3.794 4.443 . 0 0 "[ . 1 . 2]" 1
452 1 23 ILE QG 1 26 ASP H 5.000 . 6.000 5.374 5.186 5.806 . 0 0 "[ . 1 . 2]" 1
453 1 23 ILE H 1 23 ILE MG 3.500 . 5.000 3.774 3.763 3.791 . 0 0 "[ . 1 . 2]" 1
454 1 23 ILE MG 1 24 PHE H 3.500 . 5.000 3.763 3.636 3.912 . 0 0 "[ . 1 . 2]" 1
455 1 23 ILE MG 1 26 ASP H 5.000 . 6.500 4.502 4.290 4.710 . 0 0 "[ . 1 . 2]" 1
456 1 23 ILE MG 1 27 HIS H 5.000 . 6.500 3.576 3.411 3.756 . 0 0 "[ . 1 . 2]" 1
457 1 23 ILE H 1 24 PHE QB 5.000 . 6.000 4.270 4.115 4.404 . 0 0 "[ . 1 . 2]" 1
458 1 23 ILE H 1 24 PHE H 2.900 . 2.900 2.506 2.332 2.645 . 0 0 "[ . 1 . 2]" 1
459 1 23 ILE H 1 25 GLU H 5.000 . 5.000 4.128 3.872 4.277 . 0 0 "[ . 1 . 2]" 1
460 1 24 PHE H 1 24 PHE HA 2.900 . 2.900 2.833 2.815 2.853 . 0 0 "[ . 1 . 2]" 1
461 1 24 PHE HA 1 25 GLU H 3.500 . 3.500 3.516 3.494 3.533 0.033 4 0 "[ . 1 . 2]" 1
462 1 24 PHE HA 1 26 ASP H 5.000 . 5.000 4.380 4.269 4.549 . 0 0 "[ . 1 . 2]" 1
463 1 24 PHE HA 1 27 HIS H 5.000 . 5.000 3.550 3.480 3.671 . 0 0 "[ . 1 . 2]" 1
464 1 24 PHE HA 1 28 VAL H 5.000 . 5.000 3.962 3.751 4.111 . 0 0 "[ . 1 . 2]" 1
465 1 24 PHE H 1 24 PHE QB 2.900 . 3.500 2.244 2.225 2.260 . 0 0 "[ . 1 . 2]" 1
466 1 24 PHE QB 1 25 GLU H 2.900 . 3.900 2.685 2.566 2.801 . 0 0 "[ . 1 . 2]" 1
467 1 24 PHE QB 1 27 HIS H 5.000 . 6.000 5.066 5.025 5.128 . 0 0 "[ . 1 . 2]" 1
468 1 24 PHE H 1 24 PHE QD 3.500 . 5.500 4.179 4.157 4.189 . 0 0 "[ . 1 . 2]" 1
469 1 24 PHE QD 1 25 GLU H 3.500 . 5.500 3.904 3.589 4.111 . 0 0 "[ . 1 . 2]" 1
470 1 24 PHE QD 1 26 ASP H 5.000 . 7.000 5.646 5.585 5.759 . 0 0 "[ . 1 . 2]" 1
471 1 24 PHE QD 1 27 HIS H 5.000 . 7.000 5.277 5.001 5.670 . 0 0 "[ . 1 . 2]" 1
472 1 24 PHE H 1 24 PHE QE 5.000 . 7.000 6.203 6.184 6.212 . 0 0 "[ . 1 . 2]" 1
473 1 24 PHE QE 1 25 GLU H 5.000 . 7.000 5.722 5.557 5.854 . 0 0 "[ . 1 . 2]" 1
474 1 24 PHE H 1 25 GLU H 2.900 . 2.900 2.579 2.472 2.664 . 0 0 "[ . 1 . 2]" 1
475 1 25 GLU H 1 25 GLU HA 2.900 . 2.900 2.858 2.851 2.866 . 0 0 "[ . 1 . 2]" 1
476 1 25 GLU HA 1 26 ASP H 3.500 . 3.500 3.504 3.492 3.521 0.021 8 0 "[ . 1 . 2]" 1
477 1 25 GLU HA 1 28 VAL H 5.000 . 5.000 3.793 3.718 3.855 . 0 0 "[ . 1 . 2]" 1
478 1 25 GLU H 1 25 GLU QB 2.900 . 3.500 2.283 2.079 2.604 . 0 0 "[ . 1 . 2]" 1
479 1 25 GLU QB 1 26 ASP H 2.900 . 3.900 2.809 2.609 3.461 . 0 0 "[ . 1 . 2]" 1
480 1 25 GLU H 1 25 GLU QG 2.900 . 3.900 2.767 1.973 3.763 . 0 0 "[ . 1 . 2]" 1
481 1 25 GLU QG 1 26 ASP H 3.500 . 4.500 3.946 1.980 4.528 0.028 12 0 "[ . 1 . 2]" 1
482 1 25 GLU H 1 26 ASP HA 5.000 . 5.000 5.076 5.057 5.086 0.086 15 0 "[ . 1 . 2]" 1
483 1 25 GLU H 1 26 ASP H 2.900 . 2.900 2.433 2.404 2.445 . 0 0 "[ . 1 . 2]" 1
484 1 25 GLU H 1 28 VAL QG 5.000 . 7.400 4.650 4.569 4.725 . 0 0 "[ . 1 . 2]" 1
485 1 26 ASP H 1 26 ASP HA 2.900 . 2.900 2.836 2.833 2.843 . 0 0 "[ . 1 . 2]" 1
486 1 26 ASP HA 1 27 HIS H 3.500 . 3.500 3.525 3.511 3.534 0.034 5 0 "[ . 1 . 2]" 1
487 1 26 ASP HA 1 28 VAL H 5.000 . 5.000 4.723 4.693 4.760 . 0 0 "[ . 1 . 2]" 1
488 1 26 ASP HA 1 29 PHE H 5.000 . 5.000 3.395 3.354 3.458 . 0 0 "[ . 1 . 2]" 1
489 1 26 ASP HA 1 30 CYS H 5.000 . 5.000 4.455 4.405 4.510 . 0 0 "[ . 1 . 2]" 1
490 1 26 ASP H 1 26 ASP QB 2.900 . 3.500 2.161 2.067 2.301 . 0 0 "[ . 1 . 2]" 1
491 1 26 ASP QB 1 27 HIS H 2.900 . 3.900 2.598 2.446 2.696 . 0 0 "[ . 1 . 2]" 1
492 1 26 ASP H 1 27 HIS QB 5.000 . 6.000 4.269 4.246 4.293 . 0 0 "[ . 1 . 2]" 1
493 1 26 ASP H 1 27 HIS H 2.900 . 2.900 2.551 2.518 2.580 . 0 0 "[ . 1 . 2]" 1
494 1 27 HIS H 1 27 HIS HA 2.900 . 2.900 2.782 2.772 2.791 . 0 0 "[ . 1 . 2]" 1
495 1 27 HIS HA 1 28 VAL H 3.500 . 3.500 3.551 3.547 3.554 0.054 20 0 "[ . 1 . 2]" 1
496 1 27 HIS HA 1 29 PHE H 5.000 . 5.000 4.280 4.203 4.342 . 0 0 "[ . 1 . 2]" 1
497 1 27 HIS HA 1 30 CYS H 5.000 . 5.000 3.478 3.443 3.565 . 0 0 "[ . 1 . 2]" 1
498 1 27 HIS H 1 27 HIS QB 2.900 . 3.500 2.247 2.238 2.256 . 0 0 "[ . 1 . 2]" 1
499 1 27 HIS QB 1 28 VAL H 3.500 . 4.500 2.293 2.265 2.307 . 0 0 "[ . 1 . 2]" 1
500 1 27 HIS H 1 27 HIS HD2 5.000 . 5.000 4.955 4.918 4.985 . 0 0 "[ . 1 . 2]" 1
501 1 27 HIS HD2 1 28 VAL H 3.500 . 3.500 3.148 3.077 3.267 . 0 0 "[ . 1 . 2]" 1
502 1 27 HIS HD2 1 29 PHE H 5.000 . 5.000 5.039 5.032 5.048 0.048 6 0 "[ . 1 . 2]" 1
503 1 27 HIS HD2 1 30 CYS H 5.000 . 5.000 5.011 4.949 5.040 0.040 17 0 "[ . 1 . 2]" 1
504 1 27 HIS H 1 28 VAL HB 5.000 . 5.000 5.014 5.004 5.023 0.023 12 0 "[ . 1 . 2]" 1
505 1 27 HIS H 1 28 VAL QG 3.500 . 5.900 4.210 4.133 4.337 . 0 0 "[ . 1 . 2]" 1
506 1 27 HIS H 1 28 VAL H 2.900 . 2.900 2.844 2.811 2.877 . 0 0 "[ . 1 . 2]" 1
507 1 28 VAL H 1 28 VAL HA 2.900 . 2.900 2.806 2.801 2.810 . 0 0 "[ . 1 . 2]" 1
508 1 28 VAL HA 1 29 PHE H 3.500 . 3.500 3.502 3.496 3.510 0.010 18 0 "[ . 1 . 2]" 1
509 1 28 VAL HA 1 30 CYS H 5.000 . 5.000 3.935 3.861 4.052 . 0 0 "[ . 1 . 2]" 1
510 1 28 VAL HA 1 31 HIS H 3.500 . 3.500 3.218 3.194 3.260 . 0 0 "[ . 1 . 2]" 1
511 1 28 VAL HA 1 32 SER H 5.000 . 5.000 4.580 4.533 4.612 . 0 0 "[ . 1 . 2]" 1
512 1 28 VAL H 1 28 VAL HB 2.900 . 2.900 2.589 2.557 2.613 . 0 0 "[ . 1 . 2]" 1
513 1 28 VAL HB 1 29 PHE H 2.900 . 2.900 2.669 2.613 2.718 . 0 0 "[ . 1 . 2]" 1
514 1 28 VAL HB 1 30 CYS H 5.000 . 5.000 4.916 4.835 5.007 0.007 8 0 "[ . 1 . 2]" 1
515 1 28 VAL H 1 28 VAL QG 2.900 . 4.600 2.040 1.952 2.267 . 0 0 "[ . 1 . 2]" 1
516 1 28 VAL QG 1 29 PHE H 2.900 . 5.300 3.297 3.267 3.320 . 0 0 "[ . 1 . 2]" 1
517 1 28 VAL QG 1 31 HIS H 3.500 . 5.900 3.995 3.963 4.070 . 0 0 "[ . 1 . 2]" 1
518 1 28 VAL H 1 29 PHE H 2.900 . 2.900 2.612 2.591 2.633 . 0 0 "[ . 1 . 2]" 1
519 1 28 VAL H 1 31 HIS HD2 5.000 . 5.000 4.344 4.316 4.388 . 0 0 "[ . 1 . 2]" 1
520 1 28 VAL H 1 31 HIS H 5.000 . 5.000 5.012 4.995 5.027 0.027 8 0 "[ . 1 . 2]" 1
521 1 29 PHE H 1 29 PHE HA 2.900 . 2.900 2.788 2.781 2.792 . 0 0 "[ . 1 . 2]" 1
522 1 29 PHE HA 1 30 CYS H 3.500 . 3.500 3.500 3.492 3.512 0.012 8 0 "[ . 1 . 2]" 1
523 1 29 PHE HA 1 31 HIS H 5.000 . 5.000 4.512 4.491 4.540 . 0 0 "[ . 1 . 2]" 1
524 1 29 PHE HA 1 32 SER H 5.000 . 5.000 3.284 3.251 3.307 . 0 0 "[ . 1 . 2]" 1
525 1 29 PHE HA 1 33 LEU H 5.000 . 5.000 5.016 5.010 5.020 0.020 9 0 "[ . 1 . 2]" 1
526 1 29 PHE H 1 29 PHE QB 2.900 . 3.500 2.130 2.051 2.259 . 0 0 "[ . 1 . 2]" 1
527 1 29 PHE QB 1 30 CYS H 2.900 . 3.900 2.795 2.682 2.898 . 0 0 "[ . 1 . 2]" 1
528 1 29 PHE H 1 29 PHE QD 3.500 . 5.500 3.700 3.042 4.188 . 0 0 "[ . 1 . 2]" 1
529 1 29 PHE H 1 30 CYS QB 5.000 . 6.000 4.454 4.358 4.808 . 0 0 "[ . 1 . 2]" 1
530 1 29 PHE H 1 30 CYS H 2.900 . 2.900 2.668 2.656 2.687 . 0 0 "[ . 1 . 2]" 1
531 1 30 CYS H 1 30 CYS HA 2.900 . 2.900 2.821 2.813 2.831 . 0 0 "[ . 1 . 2]" 1
532 1 30 CYS HA 1 31 HIS H 3.500 . 3.500 3.532 3.527 3.537 0.037 20 0 "[ . 1 . 2]" 1
533 1 30 CYS HA 1 32 SER H 3.500 . 3.500 3.629 3.623 3.633 0.133 8 0 "[ . 1 . 2]" 1
534 1 30 CYS HA 1 33 LEU H 3.500 . 3.500 3.412 3.389 3.444 . 0 0 "[ . 1 . 2]" 1
535 1 30 CYS H 1 30 CYS QB 2.900 . 3.500 2.176 2.071 2.517 . 0 0 "[ . 1 . 2]" 1
536 1 30 CYS QB 1 31 HIS H 3.500 . 4.500 2.531 2.421 2.627 . 0 0 "[ . 1 . 2]" 1
537 1 30 CYS QB 1 32 SER H 5.000 . 6.000 4.199 4.187 4.228 . 0 0 "[ . 1 . 2]" 1
538 1 30 CYS H 1 31 HIS H 2.900 . 2.900 2.649 2.605 2.686 . 0 0 "[ . 1 . 2]" 1
539 1 30 CYS H 1 33 LEU QB 5.000 . 6.000 6.012 6.005 6.019 0.019 13 0 "[ . 1 . 2]" 1
540 1 30 CYS H 1 33 LEU QD 3.500 . 5.900 4.043 4.019 4.064 . 0 0 "[ . 1 . 2]" 1
541 1 30 CYS H 1 33 LEU HG 5.000 . 5.000 4.915 4.899 4.932 . 0 0 "[ . 1 . 2]" 1
542 1 31 HIS H 1 31 HIS HA 2.900 . 2.900 2.826 2.822 2.831 . 0 0 "[ . 1 . 2]" 1
543 1 31 HIS HA 1 32 SER H 3.500 . 3.500 3.409 3.402 3.415 . 0 0 "[ . 1 . 2]" 1
544 1 31 HIS H 1 31 HIS QB 2.900 . 3.500 2.388 2.376 2.404 . 0 0 "[ . 1 . 2]" 1
545 1 31 HIS QB 1 32 SER H 3.500 . 4.500 3.044 3.023 3.062 . 0 0 "[ . 1 . 2]" 1
546 1 31 HIS QB 1 33 LEU H 5.000 . 6.000 4.603 4.584 4.618 . 0 0 "[ . 1 . 2]" 1
547 1 31 HIS H 1 31 HIS HD2 3.500 . 3.500 2.866 2.821 2.932 . 0 0 "[ . 1 . 2]" 1
548 1 31 HIS HD2 1 32 SER H 5.000 . 5.000 5.013 5.000 5.025 0.025 11 0 "[ . 1 . 2]" 1
549 1 31 HIS H 1 32 SER QB 5.000 . 6.000 4.297 4.166 4.867 . 0 0 "[ . 1 . 2]" 1
550 1 31 HIS H 1 32 SER H 2.900 . 2.900 2.527 2.516 2.535 . 0 0 "[ . 1 . 2]" 1
551 1 32 SER H 1 32 SER HA 2.900 . 2.900 2.869 2.867 2.871 . 0 0 "[ . 1 . 2]" 1
552 1 32 SER HA 1 33 LEU H 3.500 . 3.500 3.397 3.389 3.404 . 0 0 "[ . 1 . 2]" 1
553 1 32 SER H 1 32 SER QB 2.900 . 3.500 2.220 2.080 2.674 . 0 0 "[ . 1 . 2]" 1
554 1 32 SER QB 1 33 LEU H 3.500 . 4.500 3.144 3.103 3.185 . 0 0 "[ . 1 . 2]" 1
555 1 32 SER H 1 33 LEU QB 5.000 . 6.000 4.606 4.591 4.622 . 0 0 "[ . 1 . 2]" 1
556 1 32 SER H 1 33 LEU QD 5.000 . 7.400 4.065 4.045 4.082 . 0 0 "[ . 1 . 2]" 1
557 1 32 SER H 1 33 LEU HG 5.000 . 5.000 3.746 3.729 3.765 . 0 0 "[ . 1 . 2]" 1
558 1 32 SER H 1 33 LEU H 2.900 . 2.900 2.468 2.456 2.482 . 0 0 "[ . 1 . 2]" 1
559 1 33 LEU H 1 33 LEU HA 2.900 . 2.900 2.857 2.852 2.862 . 0 0 "[ . 1 . 2]" 1
560 1 33 LEU H 1 33 LEU QB 2.900 . 3.500 2.473 2.464 2.482 . 0 0 "[ . 1 . 2]" 1
561 1 33 LEU H 1 33 LEU QD 3.500 . 5.200 2.946 2.938 2.957 . 0 0 "[ . 1 . 2]" 1
562 1 33 LEU H 1 33 LEU HG 2.900 . 2.900 2.204 2.178 2.231 . 0 0 "[ . 1 . 2]" 1
563 1 6 CYS HA 1 7 PHE QD 5.000 . 7.000 3.997 2.958 4.711 . 0 0 "[ . 1 . 2]" 1
564 1 6 CYS QB 1 16 PHE QD 2.900 . 5.900 5.568 5.065 5.915 0.015 19 0 "[ . 1 . 2]" 1
565 1 7 PHE HA 1 7 PHE QD 3.500 . 5.500 2.457 2.064 3.055 . 0 0 "[ . 1 . 2]" 1
566 1 7 PHE HA 1 7 PHE QE 5.000 . 7.000 4.434 4.174 4.760 . 0 0 "[ . 1 . 2]" 1
567 1 7 PHE QB 1 7 PHE QD 2.900 . 5.900 2.139 2.124 2.176 . 0 0 "[ . 1 . 2]" 1
568 1 7 PHE QB 1 16 PHE QD 3.500 . 6.500 3.320 2.068 4.221 . 0 0 "[ . 1 . 2]" 1
569 1 7 PHE QB 1 24 PHE QD 3.500 . 6.500 2.765 2.572 2.951 . 0 0 "[ . 1 . 2]" 1
570 1 7 PHE QB 1 24 PHE QE 3.500 . 6.500 2.908 2.455 3.560 . 0 0 "[ . 1 . 2]" 1
571 1 7 PHE QB 1 24 PHE HZ 5.000 . 6.000 3.336 2.942 4.307 . 0 0 "[ . 1 . 2]" 1
572 1 7 PHE QD 1 16 PHE QB 3.500 . 6.500 3.870 2.977 4.838 . 0 0 "[ . 1 . 2]" 1
573 1 7 PHE QD 1 16 PHE QD 5.000 . 9.000 4.921 3.979 5.727 . 0 0 "[ . 1 . 2]" 1
574 1 7 PHE QD 1 18 ALA HA 2.900 . 4.900 3.203 2.345 3.937 . 0 0 "[ . 1 . 2]" 1
575 1 7 PHE QD 1 18 ALA MB 3.500 . 7.000 4.460 3.829 4.893 . 0 0 "[ . 1 . 2]" 1
576 1 7 PHE QD 1 21 LYS HA 3.500 . 5.500 2.846 2.363 3.759 . 0 0 "[ . 1 . 2]" 1
577 1 7 PHE QD 1 21 LYS QB 5.000 . 8.000 3.659 3.214 4.388 . 0 0 "[ . 1 . 2]" 1
578 1 7 PHE QD 1 24 PHE QB 3.500 . 6.500 3.012 2.116 3.799 . 0 0 "[ . 1 . 2]" 1
579 1 7 PHE QD 1 24 PHE QD 3.500 . 7.500 3.259 2.746 3.736 . 0 0 "[ . 1 . 2]" 1
580 1 7 PHE QD 1 24 PHE QE 3.500 . 7.500 3.202 2.122 4.135 . 0 0 "[ . 1 . 2]" 1
581 1 7 PHE QE 1 18 ALA HA 2.900 . 4.900 3.111 2.002 4.432 . 0 0 "[ . 1 . 2]" 1
582 1 7 PHE QE 1 18 ALA MB 2.900 . 6.400 3.911 3.076 4.875 . 0 0 "[ . 1 . 2]" 1
583 1 7 PHE QE 1 21 LYS HA 2.900 . 4.900 3.113 2.171 3.942 . 0 0 "[ . 1 . 2]" 1
584 1 7 PHE QE 1 21 LYS QB 2.900 . 5.900 2.342 1.959 3.347 . 0 0 "[ . 1 . 2]" 1
585 1 7 PHE QE 1 21 LYS QD 2.900 . 5.900 4.369 2.093 5.268 . 0 0 "[ . 1 . 2]" 1
586 1 7 PHE QE 1 21 LYS QE 3.500 . 6.500 4.660 2.611 6.052 . 0 0 "[ . 1 . 2]" 1
587 1 7 PHE QE 1 21 LYS QG 3.500 . 6.500 3.506 2.215 4.366 . 0 0 "[ . 1 . 2]" 1
588 1 7 PHE QE 1 24 PHE QB 5.000 . 8.000 4.357 3.613 4.824 . 0 0 "[ . 1 . 2]" 1
589 1 7 PHE QE 1 24 PHE QD 3.500 . 7.500 4.065 3.173 4.805 . 0 0 "[ . 1 . 2]" 1
590 1 7 PHE QE 1 24 PHE QE 3.500 . 7.500 4.190 2.875 5.435 . 0 0 "[ . 1 . 2]" 1
591 1 8 ASN HA 1 16 PHE QD 5.000 . 7.000 3.975 3.340 4.527 . 0 0 "[ . 1 . 2]" 1
592 1 9 CYS HA 1 24 PHE QE 3.500 . 5.500 2.192 1.964 2.572 . 0 0 "[ . 1 . 2]" 1
593 1 9 CYS HA 1 24 PHE HZ 5.000 . 5.000 3.600 2.802 4.622 . 0 0 "[ . 1 . 2]" 1
594 1 9 CYS QB 1 16 PHE QE 3.500 . 6.500 2.893 2.436 3.184 . 0 0 "[ . 1 . 2]" 1
595 1 9 CYS QB 1 24 PHE QE 3.500 . 6.500 3.070 2.569 3.698 . 0 0 "[ . 1 . 2]" 1
596 1 9 CYS QB 1 27 HIS HD2 5.000 . 6.000 3.011 2.745 3.346 . 0 0 "[ . 1 . 2]" 1
597 1 10 PRO QD 1 24 PHE QE 5.000 . 8.000 3.069 2.570 3.570 . 0 0 "[ . 1 . 2]" 1
598 1 10 PRO QD 1 24 PHE HZ 5.000 . 6.000 3.010 2.361 3.842 . 0 0 "[ . 1 . 2]" 1
599 1 11 ILE HB 1 31 HIS HD2 3.500 . 3.500 3.302 3.196 3.416 . 0 0 "[ . 1 . 2]" 1
600 1 11 ILE HB 1 31 HIS HE1 5.000 . 5.000 3.591 3.284 3.723 . 0 0 "[ . 1 . 2]" 1
601 1 11 ILE MD 1 31 HIS HD2 2.900 . 4.400 2.343 2.127 4.411 0.011 16 0 "[ . 1 . 2]" 1
602 1 11 ILE MD 1 31 HIS HE1 5.000 . 6.500 4.735 4.583 5.480 . 0 0 "[ . 1 . 2]" 1
603 1 11 ILE QG 1 31 HIS HD2 3.500 . 4.500 4.050 2.748 4.301 . 0 0 "[ . 1 . 2]" 1
604 1 11 ILE MG 1 31 HIS HD2 3.500 . 5.000 3.933 3.715 4.127 . 0 0 "[ . 1 . 2]" 1
605 1 11 ILE MG 1 31 HIS HE1 2.900 . 4.400 2.791 2.727 2.959 . 0 0 "[ . 1 . 2]" 1
606 1 12 CYS HA 1 31 HIS HE1 5.000 . 5.000 4.367 4.241 4.534 . 0 0 "[ . 1 . 2]" 1
607 1 12 CYS QB 1 31 HIS HE1 2.900 . 3.900 2.067 1.978 2.179 . 0 0 "[ . 1 . 2]" 1
608 1 14 LYS QB 1 16 PHE QE 3.500 . 6.500 2.613 1.986 3.539 . 0 0 "[ . 1 . 2]" 1
609 1 14 LYS QB 1 16 PHE HZ 5.000 . 6.000 3.232 2.254 4.101 . 0 0 "[ . 1 . 2]" 1
610 1 14 LYS QB 1 27 HIS HE1 5.000 . 6.000 2.719 2.138 3.187 . 0 0 "[ . 1 . 2]" 1
611 1 14 LYS QD 1 16 PHE QE 3.500 . 6.500 2.992 1.939 4.446 . 0 0 "[ . 1 . 2]" 1
612 1 14 LYS QD 1 16 PHE HZ 3.500 . 4.500 3.320 2.224 4.505 0.005 7 0 "[ . 1 . 2]" 1
613 1 14 LYS QD 1 27 HIS HE1 2.900 . 3.900 2.900 1.911 3.851 . 0 0 "[ . 1 . 2]" 1
614 1 14 LYS QE 1 16 PHE QE 3.500 . 6.500 3.591 2.051 4.679 . 0 0 "[ . 1 . 2]" 1
615 1 14 LYS QE 1 16 PHE HZ 3.500 . 4.500 4.028 2.366 4.510 0.010 18 0 "[ . 1 . 2]" 1
616 1 14 LYS QE 1 27 HIS HE1 3.500 . 4.500 3.393 1.947 4.489 . 0 0 "[ . 1 . 2]" 1
617 1 14 LYS QG 1 16 PHE QD 5.000 . 8.000 4.688 3.333 5.760 . 0 0 "[ . 1 . 2]" 1
618 1 14 LYS QG 1 16 PHE QE 3.500 . 6.500 3.337 1.856 4.414 . 0 0 "[ . 1 . 2]" 1
619 1 14 LYS QG 1 16 PHE HZ 3.500 . 4.500 3.565 1.961 4.505 0.005 12 0 "[ . 1 . 2]" 1
620 1 14 LYS QG 1 27 HIS HD2 5.000 . 6.000 5.180 4.363 6.007 0.007 19 0 "[ . 1 . 2]" 1
621 1 14 LYS QG 1 27 HIS HE1 3.500 . 4.500 2.251 1.927 3.662 . 0 0 "[ . 1 . 2]" 1
622 1 16 PHE QB 1 16 PHE QD 2.900 . 5.900 2.124 2.121 2.133 . 0 0 "[ . 1 . 2]" 1
623 1 16 PHE QD 1 17 PRO QD 3.500 . 6.500 3.348 2.505 4.077 . 0 0 "[ . 1 . 2]" 1
624 1 16 PHE QD 1 20 GLU QB 3.500 . 6.500 3.184 2.077 4.111 . 0 0 "[ . 1 . 2]" 1
625 1 16 PHE QD 1 23 ILE MD 5.000 . 8.500 4.081 3.293 5.618 . 0 0 "[ . 1 . 2]" 1
626 1 16 PHE QD 1 23 ILE QG 5.000 . 8.000 4.675 3.635 5.583 . 0 0 "[ . 1 . 2]" 1
627 1 16 PHE QD 1 23 ILE MG 2.900 . 6.400 2.899 2.404 3.302 . 0 0 "[ . 1 . 2]" 1
628 1 16 PHE QD 1 24 PHE HA 3.500 . 5.500 3.446 2.758 3.978 . 0 0 "[ . 1 . 2]" 1
629 1 16 PHE QD 1 24 PHE QB 3.500 . 6.500 3.094 2.009 3.471 . 0 0 "[ . 1 . 2]" 1
630 1 16 PHE QD 1 24 PHE QD 2.900 . 6.900 2.524 1.984 3.745 . 0 0 "[ . 1 . 2]" 1
631 1 16 PHE QD 1 24 PHE QE 3.500 . 7.500 4.013 3.377 5.287 . 0 0 "[ . 1 . 2]" 1
632 1 16 PHE QD 1 27 HIS QB 5.000 . 8.000 4.242 3.944 4.657 . 0 0 "[ . 1 . 2]" 1
633 1 16 PHE QE 1 20 GLU QB 5.000 . 8.000 4.871 3.943 5.598 . 0 0 "[ . 1 . 2]" 1
634 1 16 PHE QE 1 23 ILE MD 5.000 . 8.500 4.807 3.303 6.136 . 0 0 "[ . 1 . 2]" 1
635 1 16 PHE QE 1 23 ILE QG 5.000 . 8.000 5.026 4.203 6.166 . 0 0 "[ . 1 . 2]" 1
636 1 16 PHE QE 1 23 ILE MG 2.900 . 6.400 2.384 1.827 3.196 . 0 0 "[ . 1 . 2]" 1
637 1 16 PHE QE 1 24 PHE HA 5.000 . 7.000 3.339 2.074 3.808 . 0 0 "[ . 1 . 2]" 1
638 1 16 PHE QE 1 24 PHE QB 5.000 . 8.000 4.184 3.057 4.748 . 0 0 "[ . 1 . 2]" 1
639 1 16 PHE QE 1 24 PHE QD 3.500 . 7.500 2.733 1.949 3.659 . 0 0 "[ . 1 . 2]" 1
640 1 16 PHE QE 1 27 HIS QB 5.000 . 8.000 2.943 2.554 3.127 . 0 0 "[ . 1 . 2]" 1
641 1 16 PHE QE 1 27 HIS HD2 3.500 . 5.500 4.219 3.765 4.868 . 0 0 "[ . 1 . 2]" 1
642 1 16 PHE HZ 1 23 ILE MG 5.000 . 6.500 3.706 2.933 4.721 . 0 0 "[ . 1 . 2]" 1
643 1 16 PHE HZ 1 24 PHE HA 5.000 . 5.000 4.083 3.281 4.573 . 0 0 "[ . 1 . 2]" 1
644 1 16 PHE HZ 1 24 PHE QD 5.000 . 7.000 4.511 3.327 5.409 . 0 0 "[ . 1 . 2]" 1
645 1 16 PHE HZ 1 27 HIS HA 5.000 . 5.000 4.767 4.604 5.008 0.008 8 0 "[ . 1 . 2]" 1
646 1 16 PHE HZ 1 27 HIS QB 3.500 . 4.500 2.535 2.483 2.579 . 0 0 "[ . 1 . 2]" 1
647 1 16 PHE HZ 1 27 HIS HD2 5.000 . 5.000 4.413 3.401 5.014 0.014 17 0 "[ . 1 . 2]" 1
648 1 16 PHE HZ 1 27 HIS HE1 5.000 . 5.000 3.756 3.596 3.875 . 0 0 "[ . 1 . 2]" 1
649 1 21 LYS HA 1 24 PHE QD 3.500 . 5.500 3.448 3.076 3.931 . 0 0 "[ . 1 . 2]" 1
650 1 21 LYS HA 1 24 PHE QE 5.000 . 7.000 5.607 5.346 5.980 . 0 0 "[ . 1 . 2]" 1
651 1 21 LYS QG 1 24 PHE QD 3.500 . 6.500 4.924 2.893 6.184 . 0 0 "[ . 1 . 2]" 1
652 1 23 ILE MG 1 24 PHE QD 5.000 . 8.500 5.346 5.145 5.627 . 0 0 "[ . 1 . 2]" 1
653 1 24 PHE HA 1 24 PHE QD 2.900 . 4.900 2.360 2.145 2.723 . 0 0 "[ . 1 . 2]" 1
654 1 24 PHE HA 1 24 PHE QE 5.000 . 7.000 4.527 4.442 4.691 . 0 0 "[ . 1 . 2]" 1
655 1 24 PHE QB 1 24 PHE QD 2.900 . 5.900 2.149 2.127 2.184 . 0 0 "[ . 1 . 2]" 1
656 1 24 PHE QD 1 25 GLU HA 3.500 . 5.500 4.169 3.677 4.451 . 0 0 "[ . 1 . 2]" 1
657 1 24 PHE QD 1 25 GLU QB 3.500 . 6.500 4.722 4.185 5.223 . 0 0 "[ . 1 . 2]" 1
658 1 24 PHE QD 1 25 GLU QG 3.500 . 6.500 3.729 2.745 5.141 . 0 0 "[ . 1 . 2]" 1
659 1 24 PHE QD 1 28 VAL QG 3.500 . 7.900 3.189 2.767 3.455 . 0 0 "[ . 1 . 2]" 1
660 1 24 PHE QE 1 25 GLU HA 5.000 . 7.000 5.063 4.658 5.259 . 0 0 "[ . 1 . 2]" 1
661 1 24 PHE QE 1 25 GLU QG 5.000 . 8.000 4.964 4.092 6.685 . 0 0 "[ . 1 . 2]" 1
662 1 24 PHE QE 1 28 VAL QG 2.900 . 7.300 2.896 2.489 3.157 . 0 0 "[ . 1 . 2]" 1
663 1 24 PHE HZ 1 28 VAL QG 3.500 . 5.900 3.408 3.123 3.637 . 0 0 "[ . 1 . 2]" 1
664 1 26 ASP HA 1 29 PHE QD 5.000 . 7.000 3.659 2.593 4.123 . 0 0 "[ . 1 . 2]" 1
665 1 27 HIS HA 1 27 HIS HD2 5.000 . 5.000 3.943 3.795 4.030 . 0 0 "[ . 1 . 2]" 1
666 1 27 HIS HA 1 27 HIS HE1 5.900 . 5.900 5.337 5.317 5.358 . 0 0 "[ . 1 . 2]" 1
667 1 27 HIS QB 1 27 HIS HD2 2.900 . 3.900 2.883 2.861 2.925 . 0 0 "[ . 1 . 2]" 1
668 1 27 HIS HD2 1 28 VAL HB 5.000 . 5.000 4.812 4.723 4.953 . 0 0 "[ . 1 . 2]" 1
669 1 27 HIS HD2 1 28 VAL QG 2.900 . 5.300 2.725 2.539 2.932 . 0 0 "[ . 1 . 2]" 1
670 1 27 HIS HD2 1 31 HIS HD2 3.500 . 3.500 2.222 2.030 2.359 . 0 0 "[ . 1 . 2]" 1
671 1 28 VAL HA 1 31 HIS HD2 2.900 . 2.900 2.221 2.098 2.385 . 0 0 "[ . 1 . 2]" 1
672 1 28 VAL HB 1 31 HIS HD2 5.500 . 5.500 5.232 5.117 5.378 . 0 0 "[ . 1 . 2]" 1
673 1 28 VAL QG 1 31 HIS HD2 2.900 . 5.300 3.418 3.251 3.584 . 0 0 "[ . 1 . 2]" 1
674 1 29 PHE HA 1 29 PHE QD 3.500 . 5.500 2.767 2.236 3.139 . 0 0 "[ . 1 . 2]" 1
675 1 29 PHE QB 1 29 PHE QD 2.900 . 5.900 2.131 2.123 2.148 . 0 0 "[ . 1 . 2]" 1
676 1 29 PHE QD 1 30 CYS HA 3.500 . 5.500 4.392 3.008 5.253 . 0 0 "[ . 1 . 2]" 1
677 1 29 PHE QD 1 33 LEU QD 3.500 . 7.900 3.476 2.695 4.178 . 0 0 "[ . 1 . 2]" 1
678 1 29 PHE QD 1 33 LEU HG 5.000 . 7.000 4.152 3.131 5.006 . 0 0 "[ . 1 . 2]" 1
679 1 29 PHE QE 1 33 LEU QD 3.500 . 7.900 3.971 1.971 5.411 . 0 0 "[ . 1 . 2]" 1
680 1 29 PHE QE 1 33 LEU HG 5.000 . 7.000 5.352 3.546 6.653 . 0 0 "[ . 1 . 2]" 1
681 1 31 HIS HA 1 31 HIS HD2 5.000 . 5.000 4.355 4.319 4.421 . 0 0 "[ . 1 . 2]" 1
682 1 31 HIS QB 1 31 HIS HD2 2.900 . 3.900 2.642 2.625 2.654 . 0 0 "[ . 1 . 2]" 1
683 1 9 CYS SG 1 12 CYS SG 3.600 3.600 4.200 3.993 3.959 4.051 . 0 0 "[ . 1 . 2]" 1
684 1 9 CYS SG 1 27 HIS NE2 3.100 3.100 4.000 3.345 3.331 3.371 . 0 0 "[ . 1 . 2]" 1
685 1 12 CYS SG 1 31 HIS NE2 3.100 3.100 4.000 3.654 3.626 3.706 . 0 0 "[ . 1 . 2]" 1
686 1 27 HIS NE2 1 31 HIS NE2 3.000 3.000 3.900 2.989 2.981 2.998 0.019 4 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 22
_Distance_constraint_stats_list.Viol_count 152
_Distance_constraint_stats_list.Viol_total 73.564
_Distance_constraint_stats_list.Viol_max 0.075
_Distance_constraint_stats_list.Viol_rms 0.0167
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0084
_Distance_constraint_stats_list.Viol_average_violations_only 0.0242
_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 7 PHE 0.296 0.036 9 0 "[ . 1 . 2]"
1 16 PHE 0.296 0.036 9 0 "[ . 1 . 2]"
1 20 GLU 0.034 0.016 10 0 "[ . 1 . 2]"
1 21 LYS 0.252 0.027 12 0 "[ . 1 . 2]"
1 22 GLN 0.105 0.015 1 0 "[ . 1 . 2]"
1 23 ILE 0.210 0.031 1 0 "[ . 1 . 2]"
1 24 PHE 0.569 0.042 1 0 "[ . 1 . 2]"
1 25 GLU 0.252 0.027 12 0 "[ . 1 . 2]"
1 26 ASP 0.922 0.046 14 0 "[ . 1 . 2]"
1 27 HIS 0.322 0.031 1 0 "[ . 1 . 2]"
1 28 VAL 1.853 0.075 16 0 "[ . 1 . 2]"
1 29 PHE 0.000 0.000 . 0 "[ . 1 . 2]"
1 30 CYS 0.817 0.046 14 0 "[ . 1 . 2]"
1 31 HIS 0.112 0.017 7 0 "[ . 1 . 2]"
1 32 SER 1.318 0.075 16 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 7 PHE H 1 16 PHE O 2.400 . 2.400 1.833 1.764 2.206 0.036 9 0 "[ . 1 . 2]" 2
2 1 7 PHE N 1 16 PHE O 3.500 2.200 3.500 2.646 2.566 2.882 . 0 0 "[ . 1 . 2]" 2
3 1 7 PHE O 1 16 PHE H 2.200 . 2.200 1.951 1.784 2.208 0.016 4 0 "[ . 1 . 2]" 2
4 1 7 PHE O 1 16 PHE N 3.300 2.200 3.300 2.810 2.627 3.147 . 0 0 "[ . 1 . 2]" 2
5 1 20 GLU O 1 24 PHE N 3.300 2.200 3.300 2.871 2.651 3.056 . 0 0 "[ . 1 . 2]" 2
6 1 20 GLU O 1 24 PHE H 2.200 . 2.200 1.974 1.784 2.156 0.016 10 0 "[ . 1 . 2]" 2
7 1 21 LYS O 1 25 GLU N 3.300 2.200 3.300 3.069 3.023 3.123 . 0 0 "[ . 1 . 2]" 2
8 1 21 LYS O 1 25 GLU H 2.200 . 2.200 2.212 2.181 2.227 0.027 12 0 "[ . 1 . 2]" 2
9 1 22 GLN O 1 26 ASP N 3.300 2.200 3.300 3.088 3.031 3.120 . 0 0 "[ . 1 . 2]" 2
10 1 22 GLN O 1 26 ASP H 2.200 . 2.200 2.202 2.170 2.215 0.015 1 0 "[ . 1 . 2]" 2
11 1 23 ILE O 1 27 HIS N 3.300 2.200 3.300 2.729 2.632 2.910 . 0 0 "[ . 1 . 2]" 2
12 1 23 ILE O 1 27 HIS H 2.200 . 2.200 1.810 1.769 1.981 0.031 1 0 "[ . 1 . 2]" 2
13 1 24 PHE O 1 28 VAL N 3.300 2.200 3.300 3.193 3.168 3.215 . 0 0 "[ . 1 . 2]" 2
14 1 24 PHE O 1 28 VAL H 2.200 . 2.200 2.227 2.209 2.242 0.042 1 0 "[ . 1 . 2]" 2
15 1 25 GLU O 1 29 PHE N 3.300 2.200 3.300 2.955 2.891 3.002 . 0 0 "[ . 1 . 2]" 2
16 1 25 GLU O 1 29 PHE H 2.200 . 2.200 2.136 2.078 2.185 . 0 0 "[ . 1 . 2]" 2
17 1 26 ASP O 1 30 CYS N 3.300 2.200 3.300 2.996 2.957 3.051 . 0 0 "[ . 1 . 2]" 2
18 1 26 ASP O 1 30 CYS H 2.200 . 2.200 2.241 2.233 2.246 0.046 14 0 "[ . 1 . 2]" 2
19 1 27 HIS O 1 31 HIS N 3.600 2.200 3.600 3.411 3.400 3.432 . 0 0 "[ . 1 . 2]" 2
20 1 27 HIS O 1 31 HIS H 2.500 . 2.500 2.505 2.493 2.517 0.017 7 0 "[ . 1 . 2]" 2
21 1 28 VAL O 1 32 SER N 3.300 2.200 3.300 2.942 2.899 2.971 . 0 0 "[ . 1 . 2]" 2
22 1 28 VAL O 1 32 SER H 2.200 . 2.200 2.266 2.250 2.275 0.075 16 0 "[ . 1 . 2]" 2
stop_
save_
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