NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
576695 |
4cyk   |
19959 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_4cyk
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 668
_Distance_constraint_stats_list.Viol_count 789
_Distance_constraint_stats_list.Viol_total 421.158
_Distance_constraint_stats_list.Viol_max 0.094
_Distance_constraint_stats_list.Viol_rms 0.0078
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0016
_Distance_constraint_stats_list.Viol_average_violations_only 0.0267
_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 MET 0.000 0.000 . 0 "[ . 1 . 2]"
1 2 ASP 0.408 0.047 2 0 "[ . 1 . 2]"
1 3 LYS 0.408 0.047 2 0 "[ . 1 . 2]"
1 4 ILE 0.242 0.038 9 0 "[ . 1 . 2]"
1 5 ASN 0.549 0.076 5 0 "[ . 1 . 2]"
1 6 PRO 0.353 0.027 5 0 "[ . 1 . 2]"
1 7 ASP 0.088 0.014 6 0 "[ . 1 . 2]"
1 8 TRP 1.559 0.040 16 0 "[ . 1 . 2]"
1 9 ALA 0.659 0.076 5 0 "[ . 1 . 2]"
1 10 LYS 1.510 0.044 8 0 "[ . 1 . 2]"
1 11 ASP 0.509 0.040 4 0 "[ . 1 . 2]"
1 12 ILE 0.863 0.041 13 0 "[ . 1 . 2]"
1 13 PRO 0.800 0.048 20 0 "[ . 1 . 2]"
1 14 CYS 0.162 0.018 19 0 "[ . 1 . 2]"
1 15 ARG 0.397 0.035 2 0 "[ . 1 . 2]"
1 16 ASN 3.372 0.077 14 0 "[ . 1 . 2]"
1 17 ILE 2.970 0.054 6 0 "[ . 1 . 2]"
1 18 THR 1.632 0.077 14 0 "[ . 1 . 2]"
1 19 ILE 0.614 0.049 7 0 "[ . 1 . 2]"
1 20 TYR 1.624 0.043 7 0 "[ . 1 . 2]"
1 21 GLY 0.025 0.025 7 0 "[ . 1 . 2]"
1 22 TYR 1.948 0.046 5 0 "[ . 1 . 2]"
1 23 CYS 1.089 0.054 6 0 "[ . 1 . 2]"
1 24 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 25 LYS 1.681 0.046 5 0 "[ . 1 . 2]"
1 26 GLU 0.961 0.053 10 0 "[ . 1 . 2]"
1 27 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 28 GLU 1.374 0.071 15 0 "[ . 1 . 2]"
1 29 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 30 CYS 2.730 0.071 15 0 "[ . 1 . 2]"
1 31 PRO 0.615 0.040 16 0 "[ . 1 . 2]"
1 32 PHE 4.353 0.094 16 0 "[ . 1 . 2]"
1 33 LYS 1.735 0.077 13 0 "[ . 1 . 2]"
1 34 HIS 5.849 0.094 16 0 "[ . 1 . 2]"
1 35 SER 0.574 0.042 9 0 "[ . 1 . 2]"
1 36 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
1 37 ASN 0.000 0.000 . 0 "[ . 1 . 2]"
1 38 THR 0.020 0.018 2 0 "[ . 1 . 2]"
1 39 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 40 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 41 THR 0.000 0.000 . 0 "[ . 1 . 2]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 1 MET HA 1 1 MET ME 5.000 . 6.000 4.066 2.290 4.807 . 0 0 "[ . 1 . 2]" 1
2 1 1 MET HA 1 1 MET QG 3.000 . 3.500 2.316 2.026 3.342 . 0 0 "[ . 1 . 2]" 1
3 1 1 MET QB 1 1 MET ME 4.000 . 4.750 2.730 1.997 3.608 . 0 0 "[ . 1 . 2]" 1
4 1 2 ASP H 1 2 ASP QB 3.000 . 3.500 2.592 2.258 3.163 . 0 0 "[ . 1 . 2]" 1
5 1 3 LYS H 1 3 LYS HA 3.000 . 3.500 2.892 2.796 2.937 . 0 0 "[ . 1 . 2]" 1
6 1 3 LYS H 1 3 LYS QB 3.000 . 3.500 2.276 2.052 2.876 . 0 0 "[ . 1 . 2]" 1
7 1 3 LYS H 1 3 LYS QG 4.000 . 4.750 3.326 1.951 4.059 . 0 0 "[ . 1 . 2]" 1
8 1 3 LYS H 1 3 LYS QD 4.000 . 4.750 3.770 2.401 4.654 . 0 0 "[ . 1 . 2]" 1
9 1 3 LYS H 1 3 LYS QE 5.000 . 6.000 4.884 2.783 5.840 . 0 0 "[ . 1 . 2]" 1
10 1 3 LYS HA 1 3 LYS QD 4.000 . 4.750 3.135 1.994 4.270 . 0 0 "[ . 1 . 2]" 1
11 1 3 LYS QB 1 3 LYS QD 3.000 . 3.500 2.135 1.947 2.490 . 0 0 "[ . 1 . 2]" 1
12 1 3 LYS QB 1 3 LYS QE 4.000 . 4.750 3.385 2.237 3.706 . 0 0 "[ . 1 . 2]" 1
13 1 3 LYS QE 1 3 LYS QG 3.000 . 3.500 2.148 1.985 2.565 . 0 0 "[ . 1 . 2]" 1
14 1 4 ILE H 1 4 ILE HB 3.000 . 3.500 3.342 2.872 3.490 . 0 0 "[ . 1 . 2]" 1
15 1 4 ILE H 1 4 ILE MD 5.000 . 6.000 3.306 1.913 4.906 . 0 0 "[ . 1 . 2]" 1
16 1 4 ILE HA 1 4 ILE HB 3.000 . 3.500 2.701 2.443 2.862 . 0 0 "[ . 1 . 2]" 1
17 1 5 ASN H 1 5 ASN HD22 5.000 . 6.000 5.283 3.640 5.870 . 0 0 "[ . 1 . 2]" 1
18 1 5 ASN HA 1 5 ASN HD22 5.000 . 6.000 4.096 3.268 5.027 . 0 0 "[ . 1 . 2]" 1
19 1 5 ASN QB 1 5 ASN HD22 3.000 . 3.500 3.273 3.213 3.420 . 0 0 "[ . 1 . 2]" 1
20 1 7 ASP H 1 7 ASP QB 3.000 . 3.500 2.246 2.063 2.603 . 0 0 "[ . 1 . 2]" 1
21 1 8 TRP H 1 8 TRP HA 3.000 . 3.500 2.847 2.816 2.877 . 0 0 "[ . 1 . 2]" 1
22 1 8 TRP H 1 8 TRP HD1 3.000 . 3.500 2.703 2.484 2.841 . 0 0 "[ . 1 . 2]" 1
23 1 8 TRP H 1 8 TRP QB 3.000 . 3.500 2.310 2.263 2.374 . 0 0 "[ . 1 . 2]" 1
24 1 8 TRP HA 1 8 TRP HD1 4.000 . 4.750 4.611 4.535 4.654 . 0 0 "[ . 1 . 2]" 1
25 1 8 TRP HA 1 8 TRP HE3 4.000 . 4.750 3.964 3.887 4.106 . 0 0 "[ . 1 . 2]" 1
26 1 8 TRP QB 1 8 TRP HD1 3.000 . 3.500 2.643 2.620 2.683 . 0 0 "[ . 1 . 2]" 1
27 1 8 TRP QB 1 8 TRP HE3 3.000 . 3.500 2.525 2.484 2.548 . 0 0 "[ . 1 . 2]" 1
28 1 8 TRP QB 1 8 TRP HZ3 4.000 . 4.750 4.766 4.736 4.782 0.032 13 0 "[ . 1 . 2]" 1
29 1 9 ALA H 1 9 ALA HA 3.000 . 3.500 2.809 2.801 2.819 . 0 0 "[ . 1 . 2]" 1
30 1 10 LYS H 1 10 LYS HA 3.000 . 3.500 2.829 2.827 2.832 . 0 0 "[ . 1 . 2]" 1
31 1 10 LYS H 1 10 LYS QB 3.000 . 3.500 2.194 2.159 2.243 . 0 0 "[ . 1 . 2]" 1
32 1 10 LYS H 1 10 LYS QG 4.000 . 4.750 3.875 3.820 3.952 . 0 0 "[ . 1 . 2]" 1
33 1 10 LYS H 1 10 LYS QD 4.000 . 4.750 4.661 4.469 4.758 0.008 6 0 "[ . 1 . 2]" 1
34 1 10 LYS HA 1 10 LYS QD 4.000 . 4.750 3.776 3.588 3.922 . 0 0 "[ . 1 . 2]" 1
35 1 10 LYS HA 1 10 LYS QE 5.000 . 6.000 4.567 4.448 4.735 . 0 0 "[ . 1 . 2]" 1
36 1 10 LYS QB 1 10 LYS QD 3.000 . 3.500 2.079 1.930 2.340 . 0 0 "[ . 1 . 2]" 1
37 1 10 LYS QB 1 10 LYS QE 4.000 . 4.750 2.430 1.976 2.887 . 0 0 "[ . 1 . 2]" 1
38 1 10 LYS QE 1 10 LYS QG 3.000 . 3.500 2.243 1.945 2.591 . 0 0 "[ . 1 . 2]" 1
39 1 11 ASP H 1 11 ASP QB 3.000 . 3.500 2.292 2.219 2.376 . 0 0 "[ . 1 . 2]" 1
40 1 12 ILE H 1 12 ILE HB 3.000 . 3.500 2.612 2.577 2.691 . 0 0 "[ . 1 . 2]" 1
41 1 12 ILE H 1 12 ILE MD 5.000 . 6.000 3.527 3.062 3.944 . 0 0 "[ . 1 . 2]" 1
42 1 12 ILE HA 1 12 ILE MD 4.000 . 4.750 3.784 3.609 3.886 . 0 0 "[ . 1 . 2]" 1
43 1 14 CYS H 1 14 CYS HA 3.000 . 3.500 2.830 2.814 2.852 . 0 0 "[ . 1 . 2]" 1
44 1 14 CYS H 1 14 CYS HB3 3.000 . 3.500 2.573 2.544 2.586 . 0 0 "[ . 1 . 2]" 1
45 1 14 CYS H 1 14 CYS HB2 3.000 . 3.500 2.513 2.485 2.553 . 0 0 "[ . 1 . 2]" 1
46 1 14 CYS HA 1 14 CYS HB2 3.000 . 3.500 2.486 2.480 2.495 . 0 0 "[ . 1 . 2]" 1
47 1 15 ARG H 1 15 ARG QB 3.000 . 3.500 2.520 2.210 2.711 . 0 0 "[ . 1 . 2]" 1
48 1 15 ARG H 1 15 ARG QG 4.000 . 4.750 2.132 1.839 2.720 . 0 0 "[ . 1 . 2]" 1
49 1 15 ARG H 1 15 ARG QD 5.000 . 6.000 3.655 2.613 4.271 . 0 0 "[ . 1 . 2]" 1
50 1 15 ARG HA 1 15 ARG QG 3.000 . 3.500 2.653 2.249 3.441 . 0 0 "[ . 1 . 2]" 1
51 1 15 ARG HA 1 15 ARG QD 4.000 . 4.750 3.942 3.471 4.261 . 0 0 "[ . 1 . 2]" 1
52 1 15 ARG QB 1 15 ARG QD 3.000 . 3.500 2.099 1.942 2.369 . 0 0 "[ . 1 . 2]" 1
53 1 16 ASN H 1 16 ASN HD22 4.000 . 4.750 4.415 4.145 4.695 . 0 0 "[ . 1 . 2]" 1
54 1 16 ASN H 1 16 ASN QB 3.000 . 3.500 2.226 2.078 2.444 . 0 0 "[ . 1 . 2]" 1
55 1 16 ASN HA 1 16 ASN HD22 5.000 . 6.000 3.931 3.751 4.232 . 0 0 "[ . 1 . 2]" 1
56 1 16 ASN QB 1 16 ASN HD21 3.000 . 3.500 2.212 2.071 2.344 . 0 0 "[ . 1 . 2]" 1
57 1 16 ASN QB 1 16 ASN HD22 3.000 . 3.500 3.276 3.209 3.327 . 0 0 "[ . 1 . 2]" 1
58 1 17 ILE H 1 17 ILE HA 3.000 . 3.500 2.839 2.827 2.854 . 0 0 "[ . 1 . 2]" 1
59 1 17 ILE H 1 17 ILE HB 3.000 . 3.500 2.807 2.735 2.902 . 0 0 "[ . 1 . 2]" 1
60 1 17 ILE H 1 17 ILE MD 5.000 . 6.000 2.621 2.423 3.632 . 0 0 "[ . 1 . 2]" 1
61 1 17 ILE HA 1 17 ILE HB 3.000 . 3.500 3.003 2.981 3.013 . 0 0 "[ . 1 . 2]" 1
62 1 17 ILE HA 1 17 ILE MD 4.000 . 4.750 2.301 2.120 3.688 . 0 0 "[ . 1 . 2]" 1
63 1 18 THR H 1 18 THR HA 3.000 . 3.500 2.872 2.869 2.875 . 0 0 "[ . 1 . 2]" 1
64 1 18 THR H 1 18 THR HB 3.000 . 3.500 2.246 2.204 2.293 . 0 0 "[ . 1 . 2]" 1
65 1 18 THR H 1 18 THR MG 4.000 . 4.750 3.671 3.636 3.703 . 0 0 "[ . 1 . 2]" 1
66 1 18 THR HA 1 18 THR HB 3.000 . 3.500 2.999 2.987 3.009 . 0 0 "[ . 1 . 2]" 1
67 1 18 THR HA 1 18 THR MG 3.000 . 3.500 2.604 2.555 2.654 . 0 0 "[ . 1 . 2]" 1
68 1 19 ILE H 1 19 ILE HA 3.000 . 3.500 2.922 2.915 2.929 . 0 0 "[ . 1 . 2]" 1
69 1 19 ILE H 1 19 ILE HB 3.000 . 3.500 2.325 2.289 2.367 . 0 0 "[ . 1 . 2]" 1
70 1 19 ILE H 1 19 ILE MD 5.000 . 6.000 2.582 2.132 3.344 . 0 0 "[ . 1 . 2]" 1
71 1 19 ILE HA 1 19 ILE HB 3.000 . 3.500 3.002 2.995 3.009 . 0 0 "[ . 1 . 2]" 1
72 1 19 ILE HA 1 19 ILE MD 4.000 . 4.750 3.315 2.887 3.751 . 0 0 "[ . 1 . 2]" 1
73 1 20 TYR H 1 20 TYR HB3 4.000 . 4.750 3.614 3.604 3.635 . 0 0 "[ . 1 . 2]" 1
74 1 20 TYR H 1 20 TYR HB2 4.000 . 4.750 2.673 2.644 2.697 . 0 0 "[ . 1 . 2]" 1
75 1 20 TYR H 1 20 TYR QD 3.000 . 3.500 3.014 2.965 3.037 . 0 0 "[ . 1 . 2]" 1
76 1 20 TYR H 1 20 TYR QE 5.000 . 6.000 4.301 4.271 4.370 . 0 0 "[ . 1 . 2]" 1
77 1 20 TYR HA 1 20 TYR QD 3.000 . 3.500 2.254 2.201 2.278 . 0 0 "[ . 1 . 2]" 1
78 1 20 TYR HA 1 20 TYR QE 5.000 . 6.000 4.577 4.539 4.604 . 0 0 "[ . 1 . 2]" 1
79 1 20 TYR HB3 1 20 TYR QD 3.000 . 3.500 2.765 2.755 2.776 . 0 0 "[ . 1 . 2]" 1
80 1 20 TYR HB2 1 20 TYR QD 3.000 . 3.500 2.338 2.322 2.370 . 0 0 "[ . 1 . 2]" 1
81 1 22 TYR H 1 22 TYR HB3 3.000 . 3.500 3.253 3.235 3.267 . 0 0 "[ . 1 . 2]" 1
82 1 22 TYR H 1 22 TYR HB2 4.000 . 4.750 4.004 4.000 4.007 . 0 0 "[ . 1 . 2]" 1
83 1 22 TYR H 1 22 TYR QD 4.000 . 4.750 3.240 3.187 3.325 . 0 0 "[ . 1 . 2]" 1
84 1 22 TYR H 1 22 TYR QE 5.000 . 6.000 4.686 4.643 4.719 . 0 0 "[ . 1 . 2]" 1
85 1 22 TYR HA 1 22 TYR HB3 3.000 . 3.500 2.582 2.573 2.594 . 0 0 "[ . 1 . 2]" 1
86 1 22 TYR HA 1 22 TYR HB2 3.000 . 3.500 2.366 2.355 2.372 . 0 0 "[ . 1 . 2]" 1
87 1 22 TYR HA 1 22 TYR QD 4.000 . 4.750 3.678 3.670 3.688 . 0 0 "[ . 1 . 2]" 1
88 1 22 TYR HA 1 22 TYR QE 5.000 . 6.000 5.607 5.603 5.611 . 0 0 "[ . 1 . 2]" 1
89 1 22 TYR HB3 1 22 TYR QD 3.000 . 3.500 2.358 2.341 2.368 . 0 0 "[ . 1 . 2]" 1
90 1 22 TYR HB2 1 22 TYR QD 3.000 . 3.500 2.455 2.440 2.480 . 0 0 "[ . 1 . 2]" 1
91 1 23 CYS H 1 23 CYS HA 3.000 . 3.500 2.944 2.941 2.945 . 0 0 "[ . 1 . 2]" 1
92 1 23 CYS H 1 23 CYS QB 3.000 . 3.500 2.555 2.549 2.566 . 0 0 "[ . 1 . 2]" 1
93 1 24 LYS QB 1 24 LYS QD 3.000 . 3.500 2.086 1.961 2.335 . 0 0 "[ . 1 . 2]" 1
94 1 24 LYS QB 1 24 LYS QE 4.000 . 4.750 3.111 2.019 3.645 . 0 0 "[ . 1 . 2]" 1
95 1 24 LYS QE 1 24 LYS QG 3.000 . 3.500 2.180 1.990 2.749 . 0 0 "[ . 1 . 2]" 1
96 1 25 LYS H 1 25 LYS HB3 4.000 . 4.750 3.624 3.605 3.649 . 0 0 "[ . 1 . 2]" 1
97 1 25 LYS H 1 25 LYS HB2 3.000 . 3.500 2.808 2.794 2.827 . 0 0 "[ . 1 . 2]" 1
98 1 25 LYS H 1 25 LYS QG 4.000 . 4.750 2.013 1.868 2.126 . 0 0 "[ . 1 . 2]" 1
99 1 25 LYS H 1 25 LYS QD 4.000 . 4.750 2.775 2.536 3.040 . 0 0 "[ . 1 . 2]" 1
100 1 25 LYS HA 1 25 LYS HB3 3.000 . 3.500 2.317 2.312 2.323 . 0 0 "[ . 1 . 2]" 1
101 1 25 LYS HA 1 25 LYS QD 4.000 . 4.750 3.639 2.161 4.140 . 0 0 "[ . 1 . 2]" 1
102 1 25 LYS HB3 1 25 LYS QD 3.000 . 3.500 2.960 2.365 3.277 . 0 0 "[ . 1 . 2]" 1
103 1 25 LYS HB2 1 25 LYS QD 3.000 . 3.500 2.330 1.942 3.402 . 0 0 "[ . 1 . 2]" 1
104 1 25 LYS HB2 1 25 LYS QE 4.000 . 4.750 3.312 2.591 4.406 . 0 0 "[ . 1 . 2]" 1
105 1 25 LYS QE 1 25 LYS QG 3.000 . 3.500 2.115 1.938 2.393 . 0 0 "[ . 1 . 2]" 1
106 1 26 GLU H 1 26 GLU QB 3.000 . 3.500 2.197 2.153 2.243 . 0 0 "[ . 1 . 2]" 1
107 1 26 GLU H 1 26 GLU QG 4.000 . 4.750 4.018 3.976 4.049 . 0 0 "[ . 1 . 2]" 1
108 1 27 LYS H 1 27 LYS HB3 4.000 . 4.750 3.517 3.384 3.601 . 0 0 "[ . 1 . 2]" 1
109 1 27 LYS H 1 27 LYS HB2 4.000 . 4.750 2.265 2.096 2.581 . 0 0 "[ . 1 . 2]" 1
110 1 27 LYS H 1 27 LYS QG 4.000 . 4.750 2.817 2.073 3.661 . 0 0 "[ . 1 . 2]" 1
111 1 27 LYS H 1 27 LYS QD 5.000 . 6.000 3.886 2.272 4.524 . 0 0 "[ . 1 . 2]" 1
112 1 27 LYS HA 1 27 LYS HB3 3.000 . 3.500 2.621 2.423 2.774 . 0 0 "[ . 1 . 2]" 1
113 1 27 LYS HA 1 27 LYS QG 3.000 . 3.500 2.339 2.082 2.846 . 0 0 "[ . 1 . 2]" 1
114 1 27 LYS HB3 1 27 LYS QD 3.000 . 3.500 2.438 1.960 3.331 . 0 0 "[ . 1 . 2]" 1
115 1 27 LYS HB2 1 27 LYS QD 3.000 . 3.500 2.640 1.979 3.325 . 0 0 "[ . 1 . 2]" 1
116 1 27 LYS HB2 1 27 LYS QE 4.000 . 4.750 3.733 2.413 4.549 . 0 0 "[ . 1 . 2]" 1
117 1 27 LYS QE 1 27 LYS QG 3.000 . 3.500 2.136 1.946 2.480 . 0 0 "[ . 1 . 2]" 1
118 1 28 GLU H 1 28 GLU HB3 4.000 . 4.750 3.579 3.421 3.671 . 0 0 "[ . 1 . 2]" 1
119 1 28 GLU H 1 28 GLU HB2 3.000 . 3.500 2.414 2.205 2.659 . 0 0 "[ . 1 . 2]" 1
120 1 28 GLU H 1 28 GLU QG 4.000 . 4.750 2.908 2.150 3.713 . 0 0 "[ . 1 . 2]" 1
121 1 28 GLU HA 1 28 GLU QG 3.000 . 3.500 2.422 2.061 3.040 . 0 0 "[ . 1 . 2]" 1
122 1 30 CYS H 1 30 CYS HA 3.000 . 3.500 2.826 2.824 2.828 . 0 0 "[ . 1 . 2]" 1
123 1 30 CYS H 1 30 CYS HB3 3.000 . 3.500 2.809 2.755 2.915 . 0 0 "[ . 1 . 2]" 1
124 1 30 CYS H 1 30 CYS HB2 3.000 . 3.500 2.291 2.217 2.334 . 0 0 "[ . 1 . 2]" 1
125 1 32 PHE H 1 32 PHE QB 3.000 . 3.500 3.468 3.462 3.474 . 0 0 "[ . 1 . 2]" 1
126 1 32 PHE H 1 32 PHE QD 4.000 . 4.750 3.706 3.677 3.747 . 0 0 "[ . 1 . 2]" 1
127 1 32 PHE H 1 32 PHE QE 5.000 . 6.000 5.215 5.177 5.257 . 0 0 "[ . 1 . 2]" 1
128 1 32 PHE HA 1 32 PHE QD 3.000 . 3.500 2.031 2.003 2.051 . 0 0 "[ . 1 . 2]" 1
129 1 32 PHE HA 1 32 PHE QE 5.000 . 6.000 4.276 4.265 4.285 . 0 0 "[ . 1 . 2]" 1
130 1 33 LYS H 1 33 LYS HA 3.000 . 3.500 2.906 2.896 2.912 . 0 0 "[ . 1 . 2]" 1
131 1 33 LYS H 1 33 LYS QB 3.000 . 3.500 2.295 2.268 2.333 . 0 0 "[ . 1 . 2]" 1
132 1 33 LYS H 1 33 LYS QG 4.000 . 4.750 4.015 3.965 4.099 . 0 0 "[ . 1 . 2]" 1
133 1 33 LYS H 1 33 LYS QD 4.000 . 4.750 4.357 3.969 4.669 . 0 0 "[ . 1 . 2]" 1
134 1 33 LYS HA 1 33 LYS QD 3.000 . 3.500 2.623 2.071 3.538 0.038 16 0 "[ . 1 . 2]" 1
135 1 33 LYS QB 1 33 LYS QD 3.000 . 3.500 2.201 1.995 2.838 . 0 0 "[ . 1 . 2]" 1
136 1 33 LYS QB 1 33 LYS QE 4.000 . 4.750 3.202 1.951 3.741 . 0 0 "[ . 1 . 2]" 1
137 1 33 LYS QE 1 33 LYS QG 3.000 . 3.500 2.126 1.960 2.724 . 0 0 "[ . 1 . 2]" 1
138 1 34 HIS H 1 34 HIS HD2 5.000 . 6.000 4.801 4.760 4.952 . 0 0 "[ . 1 . 2]" 1
139 1 34 HIS HA 1 34 HIS HD2 4.000 . 4.750 3.832 3.713 3.967 . 0 0 "[ . 1 . 2]" 1
140 1 34 HIS HB3 1 34 HIS HD2 4.000 . 4.750 2.682 2.672 2.693 . 0 0 "[ . 1 . 2]" 1
141 1 34 HIS HB3 1 34 HIS HE1 5.000 . 6.000 5.341 5.335 5.346 . 0 0 "[ . 1 . 2]" 1
142 1 34 HIS HB2 1 34 HIS HD2 4.000 . 4.750 3.747 3.700 3.779 . 0 0 "[ . 1 . 2]" 1
143 1 38 THR H 1 38 THR HB 3.000 . 3.500 3.016 2.515 3.518 0.018 2 0 "[ . 1 . 2]" 1
144 1 39 THR H 1 39 THR HB 4.000 . 4.750 3.279 2.566 3.833 . 0 0 "[ . 1 . 2]" 1
145 1 41 THR H 1 41 THR HA 3.000 . 3.500 2.878 2.274 2.948 . 0 0 "[ . 1 . 2]" 1
146 1 1 MET HA 1 2 ASP H 3.000 . 3.500 2.409 2.144 3.500 . 0 0 "[ . 1 . 2]" 1
147 1 1 MET QB 1 2 ASP H 5.000 . 6.000 3.390 2.492 4.011 . 0 0 "[ . 1 . 2]" 1
148 1 1 MET QG 1 2 ASP H 5.000 . 6.000 3.865 1.985 4.611 . 0 0 "[ . 1 . 2]" 1
149 1 2 ASP H 1 3 LYS H 4.000 . 4.750 2.305 1.968 3.352 . 0 0 "[ . 1 . 2]" 1
150 1 2 ASP H 1 3 LYS QB 4.000 . 4.750 4.218 3.819 4.728 . 0 0 "[ . 1 . 2]" 1
151 1 2 ASP HA 1 3 LYS H 3.000 . 3.500 3.404 2.450 3.547 0.047 2 0 "[ . 1 . 2]" 1
152 1 2 ASP QB 1 3 LYS H 4.000 . 4.750 2.861 2.016 3.907 . 0 0 "[ . 1 . 2]" 1
153 1 3 LYS HA 1 4 ILE H 3.000 . 3.500 2.172 2.139 2.251 . 0 0 "[ . 1 . 2]" 1
154 1 4 ILE H 1 5 ASN H 5.000 . 6.000 4.202 3.833 4.553 . 0 0 "[ . 1 . 2]" 1
155 1 4 ILE H 1 5 ASN HA 5.000 . 6.000 4.744 4.460 5.166 . 0 0 "[ . 1 . 2]" 1
156 1 4 ILE H 1 5 ASN QB 5.000 . 6.000 5.591 5.197 5.943 . 0 0 "[ . 1 . 2]" 1
157 1 4 ILE HA 1 5 ASN H 3.000 . 3.500 2.238 2.139 2.435 . 0 0 "[ . 1 . 2]" 1
158 1 4 ILE HB 1 5 ASN H 4.000 . 4.750 3.872 3.691 3.980 . 0 0 "[ . 1 . 2]" 1
159 1 4 ILE MD 1 5 ASN H 5.000 . 6.000 4.193 1.890 5.501 . 0 0 "[ . 1 . 2]" 1
160 1 5 ASN H 1 6 PRO QD 5.000 . 6.000 4.393 4.370 4.420 . 0 0 "[ . 1 . 2]" 1
161 1 5 ASN HA 1 6 PRO QB 5.000 . 6.000 4.689 4.644 4.785 . 0 0 "[ . 1 . 2]" 1
162 1 5 ASN HA 1 6 PRO QG 4.000 . 4.750 3.909 3.822 3.954 . 0 0 "[ . 1 . 2]" 1
163 1 5 ASN HA 1 6 PRO QD 3.000 . 3.500 2.002 1.917 2.045 . 0 0 "[ . 1 . 2]" 1
164 1 5 ASN HD21 1 6 PRO QD 5.000 . 6.000 3.600 2.468 5.287 . 0 0 "[ . 1 . 2]" 1
165 1 5 ASN QB 1 6 PRO QD 4.000 . 4.750 2.984 2.549 3.337 . 0 0 "[ . 1 . 2]" 1
166 1 6 PRO HA 1 7 ASP H 3.000 . 3.500 3.503 3.498 3.514 0.014 6 0 "[ . 1 . 2]" 1
167 1 6 PRO QB 1 7 ASP H 4.000 . 4.750 2.896 2.783 3.147 . 0 0 "[ . 1 . 2]" 1
168 1 6 PRO QG 1 7 ASP H 4.000 . 4.750 3.865 3.079 4.064 . 0 0 "[ . 1 . 2]" 1
169 1 6 PRO QD 1 7 ASP H 4.000 . 4.750 3.161 3.107 3.351 . 0 0 "[ . 1 . 2]" 1
170 1 7 ASP H 1 8 TRP H 3.000 . 3.500 2.665 2.597 2.718 . 0 0 "[ . 1 . 2]" 1
171 1 7 ASP H 1 8 TRP HD1 5.000 . 6.000 4.259 4.000 4.406 . 0 0 "[ . 1 . 2]" 1
172 1 7 ASP H 1 8 TRP QB 5.000 . 6.000 4.546 4.435 4.648 . 0 0 "[ . 1 . 2]" 1
173 1 7 ASP HA 1 8 TRP H 3.000 . 3.500 3.448 3.393 3.494 . 0 0 "[ . 1 . 2]" 1
174 1 7 ASP QB 1 8 TRP H 4.000 . 4.750 3.142 2.969 3.750 . 0 0 "[ . 1 . 2]" 1
175 1 7 ASP QB 1 8 TRP HD1 5.000 . 6.000 5.298 4.852 6.008 0.008 18 0 "[ . 1 . 2]" 1
176 1 8 TRP H 1 9 ALA HA 5.000 . 6.000 5.256 5.162 5.334 . 0 0 "[ . 1 . 2]" 1
177 1 8 TRP H 1 9 ALA MB 4.000 . 4.750 4.248 4.116 4.354 . 0 0 "[ . 1 . 2]" 1
178 1 8 TRP HA 1 9 ALA H 4.000 . 4.750 3.558 3.545 3.565 . 0 0 "[ . 1 . 2]" 1
179 1 8 TRP HA 1 9 ALA MB 5.000 . 6.000 5.017 5.003 5.024 . 0 0 "[ . 1 . 2]" 1
180 1 8 TRP HD1 1 9 ALA MB 5.000 . 6.000 3.692 3.614 3.772 . 0 0 "[ . 1 . 2]" 1
181 1 8 TRP HE1 1 9 ALA MB 5.000 . 6.000 3.118 3.029 3.228 . 0 0 "[ . 1 . 2]" 1
182 1 8 TRP HE3 1 9 ALA HA 4.000 . 4.750 3.580 3.490 3.637 . 0 0 "[ . 1 . 2]" 1
183 1 8 TRP HE3 1 9 ALA MB 4.000 . 4.750 4.494 4.415 4.545 . 0 0 "[ . 1 . 2]" 1
184 1 8 TRP HZ2 1 9 ALA MB 4.000 . 4.750 3.507 3.424 3.558 . 0 0 "[ . 1 . 2]" 1
185 1 8 TRP HZ3 1 9 ALA HA 4.000 . 4.750 4.075 3.946 4.180 . 0 0 "[ . 1 . 2]" 1
186 1 8 TRP HZ3 1 9 ALA MB 5.000 . 6.000 4.704 4.592 4.764 . 0 0 "[ . 1 . 2]" 1
187 1 8 TRP HH2 1 9 ALA HA 5.000 . 6.000 4.628 4.554 4.717 . 0 0 "[ . 1 . 2]" 1
188 1 8 TRP HH2 1 9 ALA MB 5.000 . 6.000 4.245 4.150 4.296 . 0 0 "[ . 1 . 2]" 1
189 1 8 TRP QB 1 9 ALA H 4.000 . 4.750 3.249 3.233 3.263 . 0 0 "[ . 1 . 2]" 1
190 1 8 TRP QB 1 9 ALA MB 5.000 . 6.000 4.432 4.408 4.458 . 0 0 "[ . 1 . 2]" 1
191 1 9 ALA H 1 10 LYS H 3.000 . 3.500 2.644 2.596 2.671 . 0 0 "[ . 1 . 2]" 1
192 1 9 ALA HA 1 10 LYS H 4.000 . 4.750 3.511 3.496 3.528 . 0 0 "[ . 1 . 2]" 1
193 1 9 ALA MB 1 10 LYS H 4.000 . 4.750 2.715 2.641 2.785 . 0 0 "[ . 1 . 2]" 1
194 1 9 ALA MB 1 10 LYS HA 5.000 . 6.000 3.723 3.709 3.740 . 0 0 "[ . 1 . 2]" 1
195 1 9 ALA MB 1 10 LYS QB 5.000 . 6.000 3.842 3.772 3.923 . 0 0 "[ . 1 . 2]" 1
196 1 9 ALA MB 1 10 LYS QG 5.000 . 6.000 4.816 4.745 4.950 . 0 0 "[ . 1 . 2]" 1
197 1 10 LYS H 1 11 ASP H 3.000 . 3.500 2.615 2.589 2.634 . 0 0 "[ . 1 . 2]" 1
198 1 10 LYS H 1 11 ASP HA 5.000 . 6.000 5.202 5.190 5.223 . 0 0 "[ . 1 . 2]" 1
199 1 10 LYS H 1 11 ASP QB 5.000 . 6.000 4.363 4.279 4.575 . 0 0 "[ . 1 . 2]" 1
200 1 10 LYS HA 1 11 ASP H 4.000 . 4.750 3.398 3.381 3.425 . 0 0 "[ . 1 . 2]" 1
201 1 10 LYS QB 1 11 ASP H 4.000 . 4.750 3.155 3.073 3.209 . 0 0 "[ . 1 . 2]" 1
202 1 10 LYS QG 1 11 ASP H 4.000 . 4.750 4.518 4.482 4.553 . 0 0 "[ . 1 . 2]" 1
203 1 10 LYS QD 1 11 ASP H 5.000 . 6.000 4.662 4.173 4.904 . 0 0 "[ . 1 . 2]" 1
204 1 10 LYS QD 1 11 ASP HA 4.000 . 4.750 4.355 3.640 4.751 0.001 12 0 "[ . 1 . 2]" 1
205 1 11 ASP H 1 12 ILE H 3.000 . 3.500 2.247 2.208 2.310 . 0 0 "[ . 1 . 2]" 1
206 1 11 ASP H 1 12 ILE HB 4.000 . 4.750 4.272 4.194 4.447 . 0 0 "[ . 1 . 2]" 1
207 1 11 ASP HA 1 12 ILE H 4.000 . 4.750 3.296 3.268 3.331 . 0 0 "[ . 1 . 2]" 1
208 1 11 ASP QB 1 12 ILE H 4.000 . 4.750 3.369 3.315 3.431 . 0 0 "[ . 1 . 2]" 1
209 1 11 ASP QB 1 12 ILE MD 5.000 . 6.000 3.412 2.530 3.945 . 0 0 "[ . 1 . 2]" 1
210 1 12 ILE H 1 13 PRO QD 5.000 . 6.000 4.032 3.794 4.211 . 0 0 "[ . 1 . 2]" 1
211 1 12 ILE HA 1 13 PRO QD 3.000 . 3.500 1.950 1.903 1.990 . 0 0 "[ . 1 . 2]" 1
212 1 12 ILE MD 1 13 PRO QD 5.000 . 6.000 4.781 4.587 4.945 . 0 0 "[ . 1 . 2]" 1
213 1 13 PRO HA 1 14 CYS H 3.000 . 3.500 2.132 2.121 2.140 . 0 0 "[ . 1 . 2]" 1
214 1 13 PRO HA 1 14 CYS HA 5.000 . 6.000 4.369 4.364 4.373 . 0 0 "[ . 1 . 2]" 1
215 1 13 PRO QB 1 14 CYS H 3.000 . 3.500 3.277 3.249 3.294 . 0 0 "[ . 1 . 2]" 1
216 1 13 PRO QG 1 14 CYS H 5.000 . 6.000 4.663 4.588 4.742 . 0 0 "[ . 1 . 2]" 1
217 1 13 PRO QD 1 14 CYS H 5.000 . 6.000 4.957 4.941 4.967 . 0 0 "[ . 1 . 2]" 1
218 1 14 CYS HA 1 15 ARG H 3.000 . 3.500 2.198 2.187 2.204 . 0 0 "[ . 1 . 2]" 1
219 1 14 CYS HA 1 15 ARG QB 4.000 . 4.750 4.502 4.257 4.623 . 0 0 "[ . 1 . 2]" 1
220 1 14 CYS HA 1 15 ARG QG 5.000 . 6.000 3.830 3.653 4.369 . 0 0 "[ . 1 . 2]" 1
221 1 14 CYS HB3 1 15 ARG H 4.000 . 4.750 4.022 4.002 4.034 . 0 0 "[ . 1 . 2]" 1
222 1 14 CYS HB2 1 15 ARG H 4.000 . 4.750 4.165 4.154 4.174 . 0 0 "[ . 1 . 2]" 1
223 1 15 ARG H 1 16 ASN H 4.000 . 4.750 2.742 2.718 2.765 . 0 0 "[ . 1 . 2]" 1
224 1 15 ARG H 1 16 ASN HA 5.000 . 6.000 5.294 5.281 5.303 . 0 0 "[ . 1 . 2]" 1
225 1 15 ARG HA 1 16 ASN H 4.000 . 4.750 3.452 3.440 3.460 . 0 0 "[ . 1 . 2]" 1
226 1 15 ARG HA 1 16 ASN HA 5.000 . 6.000 4.822 4.808 4.836 . 0 0 "[ . 1 . 2]" 1
227 1 15 ARG QB 1 16 ASN H 4.000 . 4.750 3.088 2.863 3.637 . 0 0 "[ . 1 . 2]" 1
228 1 15 ARG QB 1 16 ASN HA 5.000 . 6.000 4.047 3.923 4.372 . 0 0 "[ . 1 . 2]" 1
229 1 15 ARG QB 1 16 ASN HD21 5.000 . 6.000 4.922 3.597 6.033 0.033 18 0 "[ . 1 . 2]" 1
230 1 15 ARG QB 1 16 ASN HD22 5.000 . 6.000 5.392 4.752 6.004 0.004 7 0 "[ . 1 . 2]" 1
231 1 15 ARG QG 1 16 ASN H 4.000 . 4.750 3.801 2.344 4.483 . 0 0 "[ . 1 . 2]" 1
232 1 15 ARG QG 1 16 ASN HA 5.000 . 6.000 5.331 3.497 5.837 . 0 0 "[ . 1 . 2]" 1
233 1 16 ASN H 1 17 ILE H 3.000 . 3.500 2.756 2.710 2.803 . 0 0 "[ . 1 . 2]" 1
234 1 16 ASN H 1 17 ILE HB 5.000 . 6.000 5.219 5.099 5.398 . 0 0 "[ . 1 . 2]" 1
235 1 16 ASN H 1 17 ILE MD 5.000 . 6.000 4.626 4.456 5.564 . 0 0 "[ . 1 . 2]" 1
236 1 16 ASN HA 1 17 ILE H 3.000 . 3.500 3.543 3.535 3.547 0.047 18 0 "[ . 1 . 2]" 1
237 1 16 ASN QB 1 17 ILE H 3.000 . 3.500 2.356 2.241 2.461 . 0 0 "[ . 1 . 2]" 1
238 1 17 ILE H 1 18 THR H 3.000 . 3.500 2.525 2.490 2.558 . 0 0 "[ . 1 . 2]" 1
239 1 17 ILE H 1 18 THR HA 5.000 . 6.000 5.163 5.122 5.194 . 0 0 "[ . 1 . 2]" 1
240 1 17 ILE H 1 18 THR HB 5.000 . 6.000 4.512 4.434 4.573 . 0 0 "[ . 1 . 2]" 1
241 1 17 ILE H 1 18 THR MG 5.000 . 6.000 5.699 5.631 5.747 . 0 0 "[ . 1 . 2]" 1
242 1 17 ILE HA 1 18 THR H 3.000 . 3.500 3.473 3.457 3.482 . 0 0 "[ . 1 . 2]" 1
243 1 17 ILE HB 1 18 THR H 3.000 . 3.500 2.884 2.809 3.021 . 0 0 "[ . 1 . 2]" 1
244 1 17 ILE MD 1 18 THR H 5.000 . 6.000 4.379 4.274 4.925 . 0 0 "[ . 1 . 2]" 1
245 1 18 THR H 1 19 ILE H 3.000 . 3.500 2.540 2.508 2.569 . 0 0 "[ . 1 . 2]" 1
246 1 18 THR H 1 19 ILE HA 5.000 . 6.000 5.188 5.164 5.202 . 0 0 "[ . 1 . 2]" 1
247 1 18 THR H 1 19 ILE HB 5.000 . 6.000 4.666 4.640 4.724 . 0 0 "[ . 1 . 2]" 1
248 1 18 THR H 1 19 ILE MD 5.000 . 6.000 4.006 3.574 4.731 . 0 0 "[ . 1 . 2]" 1
249 1 18 THR HA 1 19 ILE H 4.000 . 4.750 3.549 3.532 3.560 . 0 0 "[ . 1 . 2]" 1
250 1 18 THR HA 1 19 ILE MD 5.000 . 6.000 4.650 4.020 5.535 . 0 0 "[ . 1 . 2]" 1
251 1 18 THR HB 1 19 ILE H 3.000 . 3.500 2.742 2.610 2.861 . 0 0 "[ . 1 . 2]" 1
252 1 18 THR HB 1 19 ILE MD 5.000 . 6.000 2.773 2.276 3.622 . 0 0 "[ . 1 . 2]" 1
253 1 18 THR MG 1 19 ILE H 5.000 . 6.000 3.119 3.043 3.268 . 0 0 "[ . 1 . 2]" 1
254 1 18 THR MG 1 19 ILE HA 5.000 . 6.000 3.345 3.260 3.482 . 0 0 "[ . 1 . 2]" 1
255 1 18 THR MG 1 19 ILE MD 5.000 . 6.000 2.126 1.804 2.894 . 0 0 "[ . 1 . 2]" 1
256 1 19 ILE H 1 20 TYR H 3.000 . 3.500 2.415 2.388 2.439 . 0 0 "[ . 1 . 2]" 1
257 1 19 ILE H 1 20 TYR HA 5.000 . 6.000 5.035 5.002 5.057 . 0 0 "[ . 1 . 2]" 1
258 1 19 ILE H 1 20 TYR HB3 5.000 . 6.000 6.008 5.974 6.025 0.025 14 0 "[ . 1 . 2]" 1
259 1 19 ILE H 1 20 TYR HB2 5.000 . 6.000 4.834 4.775 4.861 . 0 0 "[ . 1 . 2]" 1
260 1 19 ILE H 1 20 TYR QD 4.000 . 4.750 4.764 4.751 4.775 0.025 11 0 "[ . 1 . 2]" 1
261 1 19 ILE H 1 20 TYR QE 5.000 . 6.000 5.538 5.507 5.595 . 0 0 "[ . 1 . 2]" 1
262 1 19 ILE HA 1 20 TYR H 4.000 . 4.750 3.558 3.552 3.567 . 0 0 "[ . 1 . 2]" 1
263 1 19 ILE HA 1 20 TYR HA 4.000 . 4.750 4.642 4.639 4.646 . 0 0 "[ . 1 . 2]" 1
264 1 19 ILE HA 1 20 TYR QD 5.000 . 6.000 4.757 4.623 4.825 . 0 0 "[ . 1 . 2]" 1
265 1 19 ILE HA 1 20 TYR QE 5.000 . 6.000 5.668 5.565 5.786 . 0 0 "[ . 1 . 2]" 1
266 1 19 ILE HB 1 20 TYR H 3.000 . 3.500 2.468 2.398 2.554 . 0 0 "[ . 1 . 2]" 1
267 1 19 ILE HB 1 20 TYR QD 4.000 . 4.750 3.691 3.548 3.785 . 0 0 "[ . 1 . 2]" 1
268 1 19 ILE HB 1 20 TYR QE 4.000 . 4.750 3.846 3.716 3.915 . 0 0 "[ . 1 . 2]" 1
269 1 19 ILE MD 1 20 TYR H 5.000 . 6.000 3.991 3.872 4.150 . 0 0 "[ . 1 . 2]" 1
270 1 19 ILE MD 1 20 TYR QD 5.000 . 6.000 4.932 4.620 5.099 . 0 0 "[ . 1 . 2]" 1
271 1 19 ILE MD 1 20 TYR QE 5.000 . 6.000 4.595 4.008 4.920 . 0 0 "[ . 1 . 2]" 1
272 1 20 TYR H 1 21 GLY H 3.000 . 3.500 2.440 2.404 2.462 . 0 0 "[ . 1 . 2]" 1
273 1 20 TYR H 1 21 GLY QA 4.000 . 4.750 4.359 4.332 4.369 . 0 0 "[ . 1 . 2]" 1
274 1 20 TYR HA 1 21 GLY H 4.000 . 4.750 3.400 3.379 3.420 . 0 0 "[ . 1 . 2]" 1
275 1 20 TYR HB3 1 21 GLY H 4.000 . 4.750 4.286 4.231 4.320 . 0 0 "[ . 1 . 2]" 1
276 1 20 TYR HB2 1 21 GLY H 4.000 . 4.750 3.288 3.216 3.345 . 0 0 "[ . 1 . 2]" 1
277 1 20 TYR QD 1 21 GLY H 4.000 . 4.750 4.513 4.494 4.536 . 0 0 "[ . 1 . 2]" 1
278 1 21 GLY H 1 22 TYR H 3.000 . 3.500 2.595 2.551 2.632 . 0 0 "[ . 1 . 2]" 1
279 1 21 GLY H 1 22 TYR HA 5.000 . 6.000 5.084 5.052 5.121 . 0 0 "[ . 1 . 2]" 1
280 1 21 GLY QA 1 22 TYR H 4.000 . 4.750 2.915 2.906 2.918 . 0 0 "[ . 1 . 2]" 1
281 1 21 GLY QA 1 22 TYR QD 5.000 . 6.000 3.939 3.868 3.988 . 0 0 "[ . 1 . 2]" 1
282 1 21 GLY QA 1 22 TYR QE 5.000 . 6.000 5.623 5.555 5.690 . 0 0 "[ . 1 . 2]" 1
283 1 22 TYR H 1 23 CYS H 5.000 . 6.000 4.253 4.237 4.278 . 0 0 "[ . 1 . 2]" 1
284 1 22 TYR HA 1 23 CYS H 3.000 . 3.500 2.252 2.240 2.274 . 0 0 "[ . 1 . 2]" 1
285 1 22 TYR HB3 1 23 CYS H 4.000 . 4.750 4.199 4.163 4.222 . 0 0 "[ . 1 . 2]" 1
286 1 22 TYR HB2 1 23 CYS H 3.000 . 3.500 3.011 2.946 3.054 . 0 0 "[ . 1 . 2]" 1
287 1 22 TYR QD 1 23 CYS H 4.000 . 4.750 3.278 3.190 3.370 . 0 0 "[ . 1 . 2]" 1
288 1 22 TYR QE 1 23 CYS H 5.000 . 6.000 5.385 5.307 5.455 . 0 0 "[ . 1 . 2]" 1
289 1 23 CYS HA 1 24 LYS H 5.000 . 6.000 2.332 2.322 2.343 . 0 0 "[ . 1 . 2]" 1
290 1 23 CYS QB 1 24 LYS H 4.000 . 4.750 4.035 4.022 4.039 . 0 0 "[ . 1 . 2]" 1
291 1 24 LYS H 1 25 LYS H 5.000 . 6.000 2.691 2.676 2.710 . 0 0 "[ . 1 . 2]" 1
292 1 24 LYS HA 1 25 LYS H 5.000 . 6.000 3.440 3.430 3.446 . 0 0 "[ . 1 . 2]" 1
293 1 24 LYS QB 1 25 LYS H 4.000 . 4.750 3.048 2.955 3.638 . 0 0 "[ . 1 . 2]" 1
294 1 25 LYS H 1 26 GLU H 3.000 . 3.500 2.497 2.450 2.574 . 0 0 "[ . 1 . 2]" 1
295 1 25 LYS HA 1 26 GLU H 4.000 . 4.750 3.276 3.174 3.329 . 0 0 "[ . 1 . 2]" 1
296 1 25 LYS HB3 1 26 GLU H 4.000 . 4.750 4.477 4.435 4.536 . 0 0 "[ . 1 . 2]" 1
297 1 25 LYS QG 1 26 GLU H 5.000 . 6.000 4.130 3.991 4.234 . 0 0 "[ . 1 . 2]" 1
298 1 26 GLU H 1 27 LYS H 4.000 . 4.750 2.734 2.658 2.773 . 0 0 "[ . 1 . 2]" 1
299 1 26 GLU HA 1 27 LYS H 5.000 . 6.000 3.514 3.495 3.525 . 0 0 "[ . 1 . 2]" 1
300 1 26 GLU QB 1 27 LYS H 5.000 . 6.000 2.812 2.732 2.918 . 0 0 "[ . 1 . 2]" 1
301 1 27 LYS H 1 28 GLU H 4.000 . 4.750 2.559 2.534 2.579 . 0 0 "[ . 1 . 2]" 1
302 1 27 LYS HA 1 28 GLU H 4.000 . 4.750 3.379 3.360 3.393 . 0 0 "[ . 1 . 2]" 1
303 1 27 LYS HB3 1 28 GLU H 4.000 . 4.750 3.909 3.646 4.211 . 0 0 "[ . 1 . 2]" 1
304 1 27 LYS HB2 1 28 GLU H 4.000 . 4.750 3.342 3.206 3.458 . 0 0 "[ . 1 . 2]" 1
305 1 27 LYS QG 1 28 GLU H 5.000 . 6.000 4.480 4.122 4.786 . 0 0 "[ . 1 . 2]" 1
306 1 28 GLU H 1 29 GLY H 4.000 . 4.750 4.471 4.466 4.476 . 0 0 "[ . 1 . 2]" 1
307 1 28 GLU H 1 29 GLY QA 5.000 . 6.000 5.106 5.076 5.147 . 0 0 "[ . 1 . 2]" 1
308 1 28 GLU HA 1 29 GLY H 4.000 . 4.750 2.599 2.595 2.601 . 0 0 "[ . 1 . 2]" 1
309 1 28 GLU HB2 1 29 GLY H 4.000 . 4.750 3.371 3.044 3.673 . 0 0 "[ . 1 . 2]" 1
310 1 28 GLU QG 1 29 GLY H 5.000 . 6.000 3.674 3.103 4.218 . 0 0 "[ . 1 . 2]" 1
311 1 29 GLY H 1 30 CYS H 4.000 . 4.750 3.178 3.106 3.241 . 0 0 "[ . 1 . 2]" 1
312 1 29 GLY QA 1 30 CYS H 4.000 . 4.750 2.897 2.862 2.946 . 0 0 "[ . 1 . 2]" 1
313 1 30 CYS H 1 31 PRO QD 4.000 . 4.750 4.305 4.179 4.356 . 0 0 "[ . 1 . 2]" 1
314 1 30 CYS HA 1 31 PRO QD 3.000 . 3.500 1.989 1.973 2.000 . 0 0 "[ . 1 . 2]" 1
315 1 30 CYS HB3 1 31 PRO QD 5.000 . 6.000 3.862 3.769 4.022 . 0 0 "[ . 1 . 2]" 1
316 1 30 CYS HB2 1 31 PRO QD 4.000 . 4.750 3.974 3.875 4.171 . 0 0 "[ . 1 . 2]" 1
317 1 31 PRO HA 1 32 PHE H 4.000 . 4.750 2.214 2.188 2.277 . 0 0 "[ . 1 . 2]" 1
318 1 31 PRO HA 1 32 PHE QD 5.000 . 6.000 4.952 4.911 4.961 . 0 0 "[ . 1 . 2]" 1
319 1 31 PRO HA 1 32 PHE QE 5.000 . 6.000 5.998 5.917 6.015 0.015 15 0 "[ . 1 . 2]" 1
320 1 31 PRO QB 1 32 PHE H 5.000 . 6.000 2.890 2.730 2.989 . 0 0 "[ . 1 . 2]" 1
321 1 31 PRO QB 1 32 PHE QD 4.000 . 4.750 3.844 3.812 3.873 . 0 0 "[ . 1 . 2]" 1
322 1 31 PRO QB 1 32 PHE QE 5.000 . 6.000 4.066 3.977 4.100 . 0 0 "[ . 1 . 2]" 1
323 1 31 PRO QG 1 32 PHE H 4.000 . 4.750 4.364 4.268 4.424 . 0 0 "[ . 1 . 2]" 1
324 1 31 PRO QG 1 32 PHE HA 5.000 . 6.000 5.322 5.245 5.398 . 0 0 "[ . 1 . 2]" 1
325 1 31 PRO QG 1 32 PHE HZ 5.000 . 6.000 4.320 4.161 4.433 . 0 0 "[ . 1 . 2]" 1
326 1 31 PRO QG 1 32 PHE QD 4.000 . 4.750 3.478 3.357 3.587 . 0 0 "[ . 1 . 2]" 1
327 1 31 PRO QG 1 32 PHE QE 4.000 . 4.750 3.395 3.322 3.469 . 0 0 "[ . 1 . 2]" 1
328 1 31 PRO QD 1 32 PHE H 5.000 . 6.000 4.944 4.934 4.958 . 0 0 "[ . 1 . 2]" 1
329 1 31 PRO QD 1 32 PHE QD 4.000 . 4.750 4.207 4.133 4.340 . 0 0 "[ . 1 . 2]" 1
330 1 31 PRO QD 1 32 PHE QE 4.000 . 4.750 4.702 4.568 4.757 0.007 7 0 "[ . 1 . 2]" 1
331 1 32 PHE H 1 33 LYS H 4.000 . 4.750 4.205 4.174 4.233 . 0 0 "[ . 1 . 2]" 1
332 1 32 PHE HA 1 33 LYS H 4.000 . 4.750 2.306 2.284 2.330 . 0 0 "[ . 1 . 2]" 1
333 1 32 PHE HA 1 33 LYS QB 5.000 . 6.000 4.081 4.045 4.099 . 0 0 "[ . 1 . 2]" 1
334 1 32 PHE HA 1 33 LYS QG 5.000 . 6.000 5.882 5.671 5.938 . 0 0 "[ . 1 . 2]" 1
335 1 32 PHE QB 1 33 LYS H 3.000 . 3.500 2.529 2.471 2.564 . 0 0 "[ . 1 . 2]" 1
336 1 32 PHE QD 1 33 LYS H 3.000 . 3.500 3.557 3.532 3.577 0.077 13 0 "[ . 1 . 2]" 1
337 1 32 PHE QD 1 33 LYS QB 5.000 . 6.000 5.116 5.089 5.142 . 0 0 "[ . 1 . 2]" 1
338 1 33 LYS H 1 34 HIS H 5.000 . 6.000 4.190 4.151 4.287 . 0 0 "[ . 1 . 2]" 1
339 1 33 LYS H 1 34 HIS HE1 5.000 . 6.000 5.116 4.909 5.249 . 0 0 "[ . 1 . 2]" 1
340 1 33 LYS HA 1 34 HIS H 4.000 . 4.750 2.184 2.150 2.199 . 0 0 "[ . 1 . 2]" 1
341 1 33 LYS HA 1 34 HIS HE1 5.000 . 6.000 4.817 4.653 5.002 . 0 0 "[ . 1 . 2]" 1
342 1 33 LYS QB 1 34 HIS H 5.000 . 6.000 3.976 3.932 3.991 . 0 0 "[ . 1 . 2]" 1
343 1 33 LYS QB 1 34 HIS HA 5.000 . 6.000 4.757 4.627 4.814 . 0 0 "[ . 1 . 2]" 1
344 1 33 LYS QG 1 34 HIS H 5.000 . 6.000 3.583 3.246 3.949 . 0 0 "[ . 1 . 2]" 1
345 1 33 LYS QD 1 34 HIS H 5.000 . 6.000 3.614 2.708 4.548 . 0 0 "[ . 1 . 2]" 1
346 1 34 HIS HA 1 35 SER H 5.000 . 6.000 2.347 2.342 2.351 . 0 0 "[ . 1 . 2]" 1
347 1 35 SER HA 1 36 ASP H 4.000 . 4.750 2.229 2.142 2.374 . 0 0 "[ . 1 . 2]" 1
348 1 35 SER QB 1 36 ASP H 5.000 . 6.000 3.197 2.501 3.966 . 0 0 "[ . 1 . 2]" 1
349 1 36 ASP HA 1 37 ASN H 5.000 . 6.000 2.637 2.148 3.568 . 0 0 "[ . 1 . 2]" 1
350 1 36 ASP QB 1 37 ASN H 5.000 . 6.000 3.159 1.980 4.028 . 0 0 "[ . 1 . 2]" 1
351 1 37 ASN HA 1 38 THR H 5.000 . 6.000 2.676 2.139 3.570 . 0 0 "[ . 1 . 2]" 1
352 1 38 THR HA 1 39 THR H 4.000 . 4.750 2.445 2.147 3.567 . 0 0 "[ . 1 . 2]" 1
353 1 39 THR HA 1 40 ALA H 4.000 . 4.750 2.745 2.140 3.567 . 0 0 "[ . 1 . 2]" 1
354 1 40 ALA HA 1 41 THR H 4.000 . 4.750 2.671 2.141 3.563 . 0 0 "[ . 1 . 2]" 1
355 1 4 ILE H 1 6 PRO QD 5.000 . 6.000 5.573 5.371 5.868 . 0 0 "[ . 1 . 2]" 1
356 1 4 ILE MD 1 6 PRO HA 5.000 . 6.000 5.911 5.426 6.025 0.025 16 0 "[ . 1 . 2]" 1
357 1 5 ASN HA 1 7 ASP H 5.000 . 6.000 3.967 3.914 4.012 . 0 0 "[ . 1 . 2]" 1
358 1 5 ASN HD21 1 7 ASP H 5.000 . 6.000 4.236 2.006 5.660 . 0 0 "[ . 1 . 2]" 1
359 1 5 ASN HD21 1 7 ASP QB 5.000 . 6.000 4.291 2.014 5.860 . 0 0 "[ . 1 . 2]" 1
360 1 5 ASN QB 1 7 ASP H 5.000 . 6.000 2.560 2.327 2.922 . 0 0 "[ . 1 . 2]" 1
361 1 6 PRO HA 1 8 TRP H 4.000 . 4.750 3.703 3.559 3.898 . 0 0 "[ . 1 . 2]" 1
362 1 6 PRO HA 1 8 TRP HD1 4.000 . 4.750 3.209 2.548 3.557 . 0 0 "[ . 1 . 2]" 1
363 1 6 PRO HA 1 8 TRP HE1 5.000 . 6.000 3.984 3.321 4.263 . 0 0 "[ . 1 . 2]" 1
364 1 6 PRO QB 1 8 TRP H 5.000 . 6.000 4.552 4.425 4.678 . 0 0 "[ . 1 . 2]" 1
365 1 6 PRO QB 1 8 TRP HD1 5.000 . 6.000 4.936 4.357 5.214 . 0 0 "[ . 1 . 2]" 1
366 1 6 PRO QB 1 8 TRP HE1 5.000 . 6.000 5.713 4.931 6.011 0.011 17 0 "[ . 1 . 2]" 1
367 1 6 PRO QG 1 8 TRP H 5.000 . 6.000 5.496 5.133 5.669 . 0 0 "[ . 1 . 2]" 1
368 1 6 PRO QG 1 8 TRP HE1 5.000 . 6.000 5.838 5.286 6.027 0.027 5 0 "[ . 1 . 2]" 1
369 1 6 PRO QD 1 8 TRP H 5.000 . 6.000 4.743 4.656 4.807 . 0 0 "[ . 1 . 2]" 1
370 1 7 ASP H 1 9 ALA H 4.000 . 4.750 4.678 4.576 4.754 0.004 10 0 "[ . 1 . 2]" 1
371 1 7 ASP H 1 9 ALA MB 5.000 . 6.000 5.473 5.306 5.623 . 0 0 "[ . 1 . 2]" 1
372 1 8 TRP H 1 10 LYS H 4.000 . 4.750 3.894 3.787 3.980 . 0 0 "[ . 1 . 2]" 1
373 1 8 TRP H 1 10 LYS QB 5.000 . 6.000 4.735 4.646 4.805 . 0 0 "[ . 1 . 2]" 1
374 1 8 TRP HA 1 10 LYS H 4.000 . 4.750 4.382 4.267 4.473 . 0 0 "[ . 1 . 2]" 1
375 1 8 TRP HE3 1 10 LYS H 5.000 . 6.000 6.006 5.895 6.031 0.031 9 0 "[ . 1 . 2]" 1
376 1 8 TRP QB 1 10 LYS H 5.000 . 6.000 4.995 4.928 5.062 . 0 0 "[ . 1 . 2]" 1
377 1 9 ALA HA 1 11 ASP H 4.000 . 4.750 3.716 3.672 3.779 . 0 0 "[ . 1 . 2]" 1
378 1 10 LYS H 1 12 ILE H 5.000 . 6.000 4.072 4.021 4.108 . 0 0 "[ . 1 . 2]" 1
379 1 10 LYS H 1 12 ILE MD 5.000 . 6.000 5.217 4.874 5.646 . 0 0 "[ . 1 . 2]" 1
380 1 10 LYS HA 1 12 ILE H 4.000 . 4.750 3.789 3.755 3.834 . 0 0 "[ . 1 . 2]" 1
381 1 10 LYS QG 1 12 ILE H 5.000 . 6.000 5.269 5.227 5.324 . 0 0 "[ . 1 . 2]" 1
382 1 14 CYS H 1 16 ASN H 5.000 . 6.000 5.023 4.954 5.087 . 0 0 "[ . 1 . 2]" 1
383 1 14 CYS HA 1 16 ASN H 4.000 . 4.750 3.790 3.760 3.814 . 0 0 "[ . 1 . 2]" 1
384 1 14 CYS HB3 1 16 ASN H 5.000 . 6.000 3.178 3.106 3.238 . 0 0 "[ . 1 . 2]" 1
385 1 14 CYS HB2 1 16 ASN H 5.000 . 6.000 4.252 4.215 4.293 . 0 0 "[ . 1 . 2]" 1
386 1 15 ARG H 1 17 ILE H 5.000 . 6.000 4.729 4.619 4.865 . 0 0 "[ . 1 . 2]" 1
387 1 15 ARG HA 1 17 ILE H 4.000 . 4.750 4.608 4.493 4.683 . 0 0 "[ . 1 . 2]" 1
388 1 15 ARG QB 1 17 ILE H 5.000 . 6.000 5.199 5.051 5.515 . 0 0 "[ . 1 . 2]" 1
389 1 15 ARG QG 1 17 ILE H 5.000 . 6.000 5.770 4.914 6.035 0.035 2 0 "[ . 1 . 2]" 1
390 1 16 ASN H 1 18 THR H 5.000 . 6.000 3.719 3.671 3.760 . 0 0 "[ . 1 . 2]" 1
391 1 16 ASN H 1 18 THR HB 5.000 . 6.000 4.564 4.462 4.639 . 0 0 "[ . 1 . 2]" 1
392 1 16 ASN H 1 18 THR MG 5.000 . 6.000 5.725 5.617 5.801 . 0 0 "[ . 1 . 2]" 1
393 1 16 ASN HA 1 18 THR H 5.000 . 6.000 4.251 4.175 4.323 . 0 0 "[ . 1 . 2]" 1
394 1 16 ASN HA 1 18 THR MG 5.000 . 6.000 6.032 6.024 6.077 0.077 14 0 "[ . 1 . 2]" 1
395 1 16 ASN QB 1 18 THR H 4.000 . 4.750 4.292 4.230 4.338 . 0 0 "[ . 1 . 2]" 1
396 1 17 ILE H 1 19 ILE H 4.000 . 4.750 4.262 4.165 4.343 . 0 0 "[ . 1 . 2]" 1
397 1 17 ILE HA 1 19 ILE H 4.000 . 4.750 4.640 4.527 4.753 0.003 9 0 "[ . 1 . 2]" 1
398 1 17 ILE HB 1 19 ILE H 5.000 . 6.000 5.274 5.205 5.356 . 0 0 "[ . 1 . 2]" 1
399 1 18 THR H 1 20 TYR H 5.000 . 6.000 4.201 4.124 4.241 . 0 0 "[ . 1 . 2]" 1
400 1 18 THR HA 1 20 TYR H 5.000 . 6.000 5.377 5.296 5.406 . 0 0 "[ . 1 . 2]" 1
401 1 18 THR HB 1 20 TYR H 5.000 . 6.000 5.102 4.992 5.194 . 0 0 "[ . 1 . 2]" 1
402 1 18 THR MG 1 20 TYR H 5.000 . 6.000 5.079 5.008 5.201 . 0 0 "[ . 1 . 2]" 1
403 1 19 ILE HA 1 21 GLY H 4.000 . 4.750 4.227 4.182 4.269 . 0 0 "[ . 1 . 2]" 1
404 1 19 ILE HB 1 21 GLY H 4.000 . 4.750 4.574 4.523 4.647 . 0 0 "[ . 1 . 2]" 1
405 1 19 ILE MD 1 21 GLY H 5.000 . 6.000 5.352 5.044 5.810 . 0 0 "[ . 1 . 2]" 1
406 1 20 TYR H 1 22 TYR H 4.000 . 4.750 3.724 3.706 3.762 . 0 0 "[ . 1 . 2]" 1
407 1 20 TYR HA 1 22 TYR H 5.000 . 6.000 4.152 4.125 4.174 . 0 0 "[ . 1 . 2]" 1
408 1 20 TYR HA 1 22 TYR QE 5.000 . 6.000 4.100 3.951 4.170 . 0 0 "[ . 1 . 2]" 1
409 1 20 TYR HB3 1 22 TYR H 3.000 . 3.500 3.522 3.435 3.534 0.034 4 0 "[ . 1 . 2]" 1
410 1 20 TYR QD 1 22 TYR QE 4.000 . 4.750 4.162 4.016 4.271 . 0 0 "[ . 1 . 2]" 1
411 1 23 CYS HA 1 25 LYS H 5.000 . 6.000 3.186 3.157 3.217 . 0 0 "[ . 1 . 2]" 1
412 1 23 CYS QB 1 25 LYS H 4.000 . 4.750 4.037 4.007 4.072 . 0 0 "[ . 1 . 2]" 1
413 1 26 GLU HA 1 28 GLU H 4.000 . 4.750 3.619 3.591 3.637 . 0 0 "[ . 1 . 2]" 1
414 1 28 GLU H 1 30 CYS H 3.000 . 3.500 3.565 3.560 3.571 0.071 15 0 "[ . 1 . 2]" 1
415 1 28 GLU HB3 1 30 CYS H 5.000 . 6.000 3.460 3.012 3.850 . 0 0 "[ . 1 . 2]" 1
416 1 28 GLU HB2 1 30 CYS H 4.000 . 4.750 3.128 2.786 3.553 . 0 0 "[ . 1 . 2]" 1
417 1 32 PHE H 1 34 HIS HE1 3.000 . 3.500 3.580 3.572 3.594 0.094 16 0 "[ . 1 . 2]" 1
418 1 32 PHE HA 1 34 HIS HE1 5.000 . 6.000 4.441 4.324 4.500 . 0 0 "[ . 1 . 2]" 1
419 1 32 PHE QB 1 34 HIS HE1 5.000 . 6.000 2.791 2.654 2.867 . 0 0 "[ . 1 . 2]" 1
420 1 32 PHE QD 1 34 HIS HE1 5.000 . 6.000 4.263 4.172 4.345 . 0 0 "[ . 1 . 2]" 1
421 1 33 LYS QG 1 35 SER H 4.000 . 4.750 3.117 2.787 4.486 . 0 0 "[ . 1 . 2]" 1
422 1 5 ASN H 1 8 TRP H 5.000 . 6.000 4.235 4.051 4.429 . 0 0 "[ . 1 . 2]" 1
423 1 5 ASN H 1 8 TRP HD1 5.000 . 6.000 3.557 3.376 3.815 . 0 0 "[ . 1 . 2]" 1
424 1 5 ASN H 1 8 TRP QB 5.000 . 6.000 3.421 3.112 3.808 . 0 0 "[ . 1 . 2]" 1
425 1 5 ASN HA 1 8 TRP H 5.000 . 6.000 4.794 4.710 4.907 . 0 0 "[ . 1 . 2]" 1
426 1 5 ASN HA 1 8 TRP QB 5.000 . 6.000 5.163 4.900 5.438 . 0 0 "[ . 1 . 2]" 1
427 1 5 ASN QB 1 8 TRP H 4.000 . 4.750 3.564 3.335 4.060 . 0 0 "[ . 1 . 2]" 1
428 1 5 ASN QB 1 8 TRP HD1 4.000 . 4.750 4.250 4.109 4.619 . 0 0 "[ . 1 . 2]" 1
429 1 5 ASN QB 1 8 TRP QB 4.000 . 4.750 4.003 3.680 4.568 . 0 0 "[ . 1 . 2]" 1
430 1 6 PRO HA 1 9 ALA MB 4.000 . 4.750 3.372 2.941 3.834 . 0 0 "[ . 1 . 2]" 1
431 1 6 PRO QB 1 9 ALA MB 5.000 . 6.000 4.364 3.913 4.807 . 0 0 "[ . 1 . 2]" 1
432 1 6 PRO QG 1 9 ALA MB 5.000 . 6.000 5.406 4.988 5.858 . 0 0 "[ . 1 . 2]" 1
433 1 7 ASP H 1 10 LYS H 5.000 . 6.000 5.015 4.866 5.203 . 0 0 "[ . 1 . 2]" 1
434 1 7 ASP H 1 10 LYS QE 5.000 . 6.000 5.622 5.324 5.946 . 0 0 "[ . 1 . 2]" 1
435 1 7 ASP HA 1 10 LYS H 4.000 . 4.750 3.557 3.393 3.743 . 0 0 "[ . 1 . 2]" 1
436 1 7 ASP HA 1 10 LYS QB 4.000 . 4.750 2.718 2.498 2.931 . 0 0 "[ . 1 . 2]" 1
437 1 7 ASP HA 1 10 LYS QD 4.000 . 4.750 4.267 3.608 4.625 . 0 0 "[ . 1 . 2]" 1
438 1 7 ASP HA 1 10 LYS QE 4.000 . 4.750 3.463 2.931 4.040 . 0 0 "[ . 1 . 2]" 1
439 1 7 ASP QB 1 10 LYS H 5.000 . 6.000 5.054 4.853 5.242 . 0 0 "[ . 1 . 2]" 1
440 1 9 ALA HA 1 12 ILE H 4.000 . 4.750 3.376 3.331 3.425 . 0 0 "[ . 1 . 2]" 1
441 1 9 ALA HA 1 12 ILE HB 4.000 . 4.750 2.863 2.734 2.963 . 0 0 "[ . 1 . 2]" 1
442 1 9 ALA HA 1 12 ILE MD 4.000 . 4.750 3.071 2.844 3.328 . 0 0 "[ . 1 . 2]" 1
443 1 9 ALA MB 1 12 ILE H 5.000 . 6.000 4.385 4.354 4.416 . 0 0 "[ . 1 . 2]" 1
444 1 9 ALA MB 1 12 ILE HB 5.000 . 6.000 4.287 4.133 4.402 . 0 0 "[ . 1 . 2]" 1
445 1 9 ALA MB 1 12 ILE MD 5.000 . 6.000 4.282 4.138 4.442 . 0 0 "[ . 1 . 2]" 1
446 1 14 CYS H 1 17 ILE H 5.000 . 6.000 4.323 4.253 4.410 . 0 0 "[ . 1 . 2]" 1
447 1 14 CYS H 1 17 ILE HB 5.000 . 6.000 3.914 3.642 4.272 . 0 0 "[ . 1 . 2]" 1
448 1 14 CYS H 1 17 ILE MD 5.000 . 6.000 4.798 4.002 4.869 . 0 0 "[ . 1 . 2]" 1
449 1 14 CYS HA 1 17 ILE H 5.000 . 6.000 4.805 4.669 4.970 . 0 0 "[ . 1 . 2]" 1
450 1 14 CYS HA 1 17 ILE MD 5.000 . 6.000 5.972 5.881 6.016 0.016 9 0 "[ . 1 . 2]" 1
451 1 14 CYS HB3 1 17 ILE H 4.000 . 4.750 2.688 2.521 2.847 . 0 0 "[ . 1 . 2]" 1
452 1 14 CYS HB3 1 17 ILE MD 5.000 . 6.000 3.507 3.457 3.605 . 0 0 "[ . 1 . 2]" 1
453 1 14 CYS HB2 1 17 ILE H 4.000 . 4.750 4.430 4.262 4.595 . 0 0 "[ . 1 . 2]" 1
454 1 14 CYS HB2 1 17 ILE MD 4.000 . 4.750 4.672 4.450 4.723 . 0 0 "[ . 1 . 2]" 1
455 1 15 ARG H 1 18 THR H 5.000 . 6.000 4.761 4.711 4.808 . 0 0 "[ . 1 . 2]" 1
456 1 15 ARG HA 1 18 THR H 4.000 . 4.750 3.243 3.147 3.319 . 0 0 "[ . 1 . 2]" 1
457 1 15 ARG HA 1 18 THR HB 3.000 . 3.500 2.013 1.926 2.114 . 0 0 "[ . 1 . 2]" 1
458 1 15 ARG HA 1 18 THR MG 5.000 . 6.000 3.155 3.009 3.291 . 0 0 "[ . 1 . 2]" 1
459 1 15 ARG QB 1 18 THR H 4.000 . 4.750 4.684 4.637 4.724 . 0 0 "[ . 1 . 2]" 1
460 1 15 ARG QB 1 18 THR HB 4.000 . 4.750 3.906 3.725 4.088 . 0 0 "[ . 1 . 2]" 1
461 1 15 ARG QB 1 18 THR MG 5.000 . 6.000 4.132 3.833 4.354 . 0 0 "[ . 1 . 2]" 1
462 1 15 ARG QG 1 18 THR H 5.000 . 6.000 5.255 5.016 5.674 . 0 0 "[ . 1 . 2]" 1
463 1 15 ARG QG 1 18 THR HB 5.000 . 6.000 4.261 3.654 5.169 . 0 0 "[ . 1 . 2]" 1
464 1 16 ASN H 1 19 ILE H 5.000 . 6.000 4.438 4.415 4.459 . 0 0 "[ . 1 . 2]" 1
465 1 16 ASN H 1 19 ILE HB 5.000 . 6.000 5.027 4.969 5.063 . 0 0 "[ . 1 . 2]" 1
466 1 16 ASN H 1 19 ILE MD 5.000 . 6.000 4.457 4.317 4.672 . 0 0 "[ . 1 . 2]" 1
467 1 16 ASN HA 1 19 ILE H 5.000 . 6.000 3.673 3.594 3.760 . 0 0 "[ . 1 . 2]" 1
468 1 16 ASN HA 1 19 ILE HA 5.000 . 6.000 5.948 5.840 6.049 0.049 7 0 "[ . 1 . 2]" 1
469 1 16 ASN HA 1 19 ILE HB 4.000 . 4.750 3.617 3.433 3.754 . 0 0 "[ . 1 . 2]" 1
470 1 16 ASN HA 1 19 ILE MD 5.000 . 6.000 4.354 4.132 4.485 . 0 0 "[ . 1 . 2]" 1
471 1 17 ILE HA 1 20 TYR H 4.000 . 4.750 4.526 4.399 4.584 . 0 0 "[ . 1 . 2]" 1
472 1 17 ILE HA 1 20 TYR HB3 5.000 . 6.000 5.937 5.767 6.002 0.002 5 0 "[ . 1 . 2]" 1
473 1 17 ILE HA 1 20 TYR HB2 4.000 . 4.750 4.413 4.256 4.479 . 0 0 "[ . 1 . 2]" 1
474 1 18 THR H 1 21 GLY H 5.000 . 6.000 4.008 3.918 4.051 . 0 0 "[ . 1 . 2]" 1
475 1 18 THR HA 1 21 GLY H 4.000 . 4.750 4.402 4.374 4.439 . 0 0 "[ . 1 . 2]" 1
476 1 18 THR MG 1 21 GLY H 5.000 . 6.000 5.314 5.289 5.346 . 0 0 "[ . 1 . 2]" 1
477 1 19 ILE H 1 22 TYR H 5.000 . 6.000 5.173 5.088 5.266 . 0 0 "[ . 1 . 2]" 1
478 1 20 TYR QD 1 23 CYS HA 4.000 . 4.750 3.855 3.722 3.965 . 0 0 "[ . 1 . 2]" 1
479 1 22 TYR QD 1 25 LYS QG 5.000 . 6.000 5.528 5.366 5.627 . 0 0 "[ . 1 . 2]" 1
480 1 22 TYR QD 1 25 LYS QD 5.000 . 6.000 5.533 5.347 5.894 . 0 0 "[ . 1 . 2]" 1
481 1 22 TYR QE 1 25 LYS QG 4.000 . 4.750 4.787 4.779 4.796 0.046 5 0 "[ . 1 . 2]" 1
482 1 22 TYR QE 1 25 LYS QD 4.000 . 4.750 4.759 4.750 4.765 0.015 13 0 "[ . 1 . 2]" 1
483 1 23 CYS H 1 26 GLU H 5.000 . 6.000 4.882 4.824 4.953 . 0 0 "[ . 1 . 2]" 1
484 1 23 CYS H 1 26 GLU QB 4.000 . 4.750 4.074 4.002 4.193 . 0 0 "[ . 1 . 2]" 1
485 1 23 CYS H 1 26 GLU QG 5.000 . 6.000 5.645 5.381 5.994 . 0 0 "[ . 1 . 2]" 1
486 1 23 CYS HA 1 26 GLU H 4.000 . 4.750 4.164 4.079 4.316 . 0 0 "[ . 1 . 2]" 1
487 1 23 CYS QB 1 26 GLU H 4.000 . 4.750 3.255 3.175 3.391 . 0 0 "[ . 1 . 2]" 1
488 1 23 CYS QB 1 26 GLU QB 3.000 . 3.500 2.140 2.021 2.248 . 0 0 "[ . 1 . 2]" 1
489 1 25 LYS HA 1 28 GLU HB3 4.000 . 4.750 4.706 4.536 4.761 0.011 2 0 "[ . 1 . 2]" 1
490 1 25 LYS HA 1 28 GLU QG 4.000 . 4.750 3.204 2.032 4.378 . 0 0 "[ . 1 . 2]" 1
491 1 25 LYS HB3 1 28 GLU H 4.000 . 4.750 4.183 4.092 4.264 . 0 0 "[ . 1 . 2]" 1
492 1 31 PRO HA 1 34 HIS HE1 5.000 . 6.000 3.595 3.379 3.771 . 0 0 "[ . 1 . 2]" 1
493 1 31 PRO QB 1 34 HIS HE1 5.000 . 6.000 4.693 4.563 4.769 . 0 0 "[ . 1 . 2]" 1
494 1 31 PRO QD 1 34 HIS HE1 4.000 . 4.750 4.318 4.254 4.436 . 0 0 "[ . 1 . 2]" 1
495 1 4 ILE HB 1 8 TRP HE3 5.000 . 6.000 5.898 5.719 6.011 0.011 17 0 "[ . 1 . 2]" 1
496 1 4 ILE MD 1 8 TRP HE1 5.000 . 6.000 3.761 2.416 5.357 . 0 0 "[ . 1 . 2]" 1
497 1 5 ASN H 1 9 ALA H 5.000 . 6.000 6.027 6.006 6.076 0.076 5 0 "[ . 1 . 2]" 1
498 1 6 PRO HA 1 10 LYS H 5.000 . 6.000 4.470 3.973 4.972 . 0 0 "[ . 1 . 2]" 1
499 1 8 TRP H 1 12 ILE MD 5.000 . 6.000 5.446 5.110 5.821 . 0 0 "[ . 1 . 2]" 1
500 1 8 TRP HD1 1 12 ILE MD 5.000 . 6.000 5.745 5.606 5.932 . 0 0 "[ . 1 . 2]" 1
501 1 8 TRP HE1 1 12 ILE MD 5.000 . 6.000 5.999 5.913 6.040 0.040 13 0 "[ . 1 . 2]" 1
502 1 8 TRP HE3 1 12 ILE H 5.000 . 6.000 5.308 5.118 5.490 . 0 0 "[ . 1 . 2]" 1
503 1 8 TRP HE3 1 12 ILE MD 4.000 . 4.750 1.834 1.783 1.864 0.017 13 0 "[ . 1 . 2]" 1
504 1 8 TRP HZ2 1 12 ILE MD 5.000 . 6.000 5.431 5.228 5.606 . 0 0 "[ . 1 . 2]" 1
505 1 8 TRP HZ3 1 12 ILE MD 5.000 . 6.000 2.358 1.954 2.815 . 0 0 "[ . 1 . 2]" 1
506 1 8 TRP HH2 1 12 ILE MD 5.000 . 6.000 4.322 3.978 4.672 . 0 0 "[ . 1 . 2]" 1
507 1 8 TRP QB 1 12 ILE MD 5.000 . 6.000 3.198 3.094 3.358 . 0 0 "[ . 1 . 2]" 1
508 1 13 PRO HA 1 17 ILE MD 5.000 . 6.000 5.980 4.796 6.048 0.048 20 0 "[ . 1 . 2]" 1
509 1 14 CYS HA 1 18 THR H 5.000 . 6.000 5.289 5.210 5.351 . 0 0 "[ . 1 . 2]" 1
510 1 14 CYS HB2 1 18 THR H 5.000 . 6.000 5.937 5.816 6.002 0.002 19 0 "[ . 1 . 2]" 1
511 1 15 ARG HA 1 19 ILE H 5.000 . 6.000 3.429 3.306 3.506 . 0 0 "[ . 1 . 2]" 1
512 1 15 ARG HA 1 19 ILE MD 5.000 . 6.000 2.454 2.291 2.838 . 0 0 "[ . 1 . 2]" 1
513 1 15 ARG QB 1 19 ILE H 5.000 . 6.000 4.014 3.921 4.082 . 0 0 "[ . 1 . 2]" 1
514 1 15 ARG QB 1 19 ILE HB 3.000 . 3.500 3.418 3.246 3.513 0.013 16 0 "[ . 1 . 2]" 1
515 1 15 ARG QB 1 19 ILE MD 5.000 . 6.000 1.875 1.809 1.944 . 0 0 "[ . 1 . 2]" 1
516 1 15 ARG QG 1 19 ILE H 5.000 . 6.000 5.223 4.713 5.631 . 0 0 "[ . 1 . 2]" 1
517 1 15 ARG QG 1 19 ILE MD 4.000 . 4.750 3.109 1.976 3.703 . 0 0 "[ . 1 . 2]" 1
518 1 15 ARG QD 1 19 ILE MD 5.000 . 6.000 3.271 2.145 4.314 . 0 0 "[ . 1 . 2]" 1
519 1 16 ASN H 1 20 TYR H 5.000 . 6.000 5.036 4.939 5.077 . 0 0 "[ . 1 . 2]" 1
520 1 16 ASN H 1 20 TYR QE 5.000 . 6.000 4.983 4.887 5.260 . 0 0 "[ . 1 . 2]" 1
521 1 16 ASN HA 1 20 TYR H 4.000 . 4.750 2.847 2.745 2.939 . 0 0 "[ . 1 . 2]" 1
522 1 16 ASN HA 1 20 TYR HB3 5.000 . 6.000 4.541 4.372 4.611 . 0 0 "[ . 1 . 2]" 1
523 1 16 ASN HA 1 20 TYR HB2 5.000 . 6.000 3.107 2.969 3.195 . 0 0 "[ . 1 . 2]" 1
524 1 16 ASN HA 1 20 TYR QD 3.000 . 3.500 2.296 2.188 2.474 . 0 0 "[ . 1 . 2]" 1
525 1 16 ASN HA 1 20 TYR QE 4.000 . 4.750 3.256 3.187 3.482 . 0 0 "[ . 1 . 2]" 1
526 1 16 ASN HD22 1 20 TYR QD 3.000 . 3.500 3.531 3.521 3.543 0.043 7 0 "[ . 1 . 2]" 1
527 1 16 ASN QB 1 20 TYR H 5.000 . 6.000 4.451 4.288 4.587 . 0 0 "[ . 1 . 2]" 1
528 1 16 ASN QB 1 20 TYR QD 3.000 . 3.500 2.966 2.437 3.456 . 0 0 "[ . 1 . 2]" 1
529 1 16 ASN QB 1 20 TYR QE 4.000 . 4.750 4.264 3.881 4.640 . 0 0 "[ . 1 . 2]" 1
530 1 17 ILE H 1 21 GLY QA 5.000 . 6.000 5.143 5.095 5.235 . 0 0 "[ . 1 . 2]" 1
531 1 17 ILE HA 1 21 GLY H 4.000 . 4.750 3.014 2.822 3.120 . 0 0 "[ . 1 . 2]" 1
532 1 17 ILE HA 1 21 GLY QA 4.000 . 4.750 2.713 2.628 2.860 . 0 0 "[ . 1 . 2]" 1
533 1 17 ILE HB 1 21 GLY H 5.000 . 6.000 5.269 5.113 5.343 . 0 0 "[ . 1 . 2]" 1
534 1 17 ILE MD 1 21 GLY H 5.000 . 6.000 4.690 4.531 6.025 0.025 7 0 "[ . 1 . 2]" 1
535 1 17 ILE MD 1 21 GLY QA 5.000 . 6.000 4.222 4.125 5.128 . 0 0 "[ . 1 . 2]" 1
536 1 26 GLU H 1 30 CYS HB3 5.000 . 6.000 4.560 4.442 4.698 . 0 0 "[ . 1 . 2]" 1
537 1 26 GLU HA 1 30 CYS H 4.000 . 4.750 4.131 3.978 4.254 . 0 0 "[ . 1 . 2]" 1
538 1 26 GLU HA 1 30 CYS HB3 3.000 . 3.500 2.476 2.361 2.611 . 0 0 "[ . 1 . 2]" 1
539 1 26 GLU HA 1 30 CYS HB2 4.000 . 4.750 3.429 3.321 3.591 . 0 0 "[ . 1 . 2]" 1
540 1 26 GLU QB 1 30 CYS H 5.000 . 6.000 5.920 5.813 6.010 0.010 4 0 "[ . 1 . 2]" 1
541 1 26 GLU QB 1 30 CYS HB2 5.000 . 6.000 5.116 5.004 5.234 . 0 0 "[ . 1 . 2]" 1
542 1 30 CYS H 1 34 HIS HE1 5.000 . 6.000 5.281 5.230 5.349 . 0 0 "[ . 1 . 2]" 1
543 1 30 CYS HA 1 34 HIS HE1 5.000 . 6.000 4.778 4.627 4.879 . 0 0 "[ . 1 . 2]" 1
544 1 30 CYS HB3 1 34 HIS HE1 3.000 . 3.500 3.092 3.081 3.109 . 0 0 "[ . 1 . 2]" 1
545 1 30 CYS HB2 1 34 HIS HE1 4.000 . 4.750 4.787 4.777 4.793 0.043 4 0 "[ . 1 . 2]" 1
546 1 4 ILE MD 1 9 ALA MB 5.000 . 6.000 5.424 4.726 6.038 0.038 9 0 "[ . 1 . 2]" 1
547 1 8 TRP HE3 1 31 PRO QB 5.000 . 6.000 6.023 6.010 6.040 0.040 16 0 "[ . 1 . 2]" 1
548 1 8 TRP HZ3 1 32 PHE QD 4.000 . 4.750 4.507 4.397 4.640 . 0 0 "[ . 1 . 2]" 1
549 1 8 TRP HZ3 1 32 PHE QE 3.000 . 3.500 2.291 2.165 2.425 . 0 0 "[ . 1 . 2]" 1
550 1 8 TRP HH2 1 32 PHE QD 4.000 . 4.750 4.716 4.646 4.778 0.028 7 0 "[ . 1 . 2]" 1
551 1 8 TRP HH2 1 32 PHE QE 3.000 . 3.500 3.315 3.203 3.464 . 0 0 "[ . 1 . 2]" 1
552 1 9 ALA MB 1 31 PRO HA 5.000 . 6.000 3.343 3.234 3.537 . 0 0 "[ . 1 . 2]" 1
553 1 9 ALA MB 1 31 PRO QB 4.000 . 4.750 2.689 2.613 2.865 . 0 0 "[ . 1 . 2]" 1
554 1 9 ALA MB 1 31 PRO QG 5.000 . 6.000 4.262 4.184 4.418 . 0 0 "[ . 1 . 2]" 1
555 1 9 ALA MB 1 31 PRO QD 5.000 . 6.000 5.259 5.183 5.347 . 0 0 "[ . 1 . 2]" 1
556 1 9 ALA HA 1 32 PHE HA 5.000 . 6.000 2.891 2.845 2.954 . 0 0 "[ . 1 . 2]" 1
557 1 9 ALA HA 1 32 PHE QD 4.000 . 4.750 1.899 1.864 1.931 . 0 0 "[ . 1 . 2]" 1
558 1 9 ALA HA 1 32 PHE QE 4.000 . 4.750 2.673 2.653 2.691 . 0 0 "[ . 1 . 2]" 1
559 1 9 ALA MB 1 32 PHE H 4.000 . 4.750 1.871 1.830 1.924 . 0 0 "[ . 1 . 2]" 1
560 1 9 ALA MB 1 32 PHE HA 5.000 . 6.000 1.979 1.933 2.048 . 0 0 "[ . 1 . 2]" 1
561 1 9 ALA MB 1 32 PHE QB 5.000 . 6.000 3.609 3.565 3.672 . 0 0 "[ . 1 . 2]" 1
562 1 9 ALA MB 1 32 PHE QD 4.000 . 4.750 2.538 2.417 2.635 . 0 0 "[ . 1 . 2]" 1
563 1 9 ALA MB 1 32 PHE QE 4.000 . 4.750 3.665 3.570 3.740 . 0 0 "[ . 1 . 2]" 1
564 1 9 ALA MB 1 33 LYS H 5.000 . 6.000 3.478 3.415 3.542 . 0 0 "[ . 1 . 2]" 1
565 1 9 ALA MB 1 34 HIS HE1 5.000 . 6.000 4.734 4.671 4.821 . 0 0 "[ . 1 . 2]" 1
566 1 10 LYS H 1 32 PHE QD 5.000 . 6.000 4.565 4.549 4.574 . 0 0 "[ . 1 . 2]" 1
567 1 10 LYS H 1 32 PHE QE 5.000 . 6.000 6.034 6.023 6.044 0.044 8 0 "[ . 1 . 2]" 1
568 1 10 LYS HA 1 32 PHE HA 4.000 . 4.750 3.753 3.705 3.814 . 0 0 "[ . 1 . 2]" 1
569 1 10 LYS HA 1 32 PHE QD 5.000 . 6.000 4.656 4.606 4.709 . 0 0 "[ . 1 . 2]" 1
570 1 10 LYS HA 1 33 LYS H 5.000 . 6.000 2.405 2.330 2.497 . 0 0 "[ . 1 . 2]" 1
571 1 10 LYS QG 1 33 LYS H 4.000 . 4.750 3.973 3.935 4.009 . 0 0 "[ . 1 . 2]" 1
572 1 10 LYS QG 1 34 HIS H 5.000 . 6.000 5.691 5.559 5.833 . 0 0 "[ . 1 . 2]" 1
573 1 10 LYS QG 1 35 SER H 5.000 . 6.000 6.029 6.018 6.042 0.042 9 0 "[ . 1 . 2]" 1
574 1 11 ASP HA 1 33 LYS H 5.000 . 6.000 6.025 6.014 6.040 0.040 4 0 "[ . 1 . 2]" 1
575 1 12 ILE H 1 32 PHE HA 5.000 . 6.000 4.219 4.191 4.246 . 0 0 "[ . 1 . 2]" 1
576 1 12 ILE H 1 32 PHE QD 4.000 . 4.750 3.230 3.180 3.308 . 0 0 "[ . 1 . 2]" 1
577 1 12 ILE H 1 32 PHE QE 4.000 . 4.750 4.261 4.166 4.355 . 0 0 "[ . 1 . 2]" 1
578 1 12 ILE HA 1 32 PHE QD 4.000 . 4.750 4.782 4.770 4.791 0.041 13 0 "[ . 1 . 2]" 1
579 1 12 ILE HA 1 32 PHE QE 5.000 . 6.000 4.791 4.733 4.833 . 0 0 "[ . 1 . 2]" 1
580 1 12 ILE HB 1 32 PHE HA 5.000 . 6.000 4.411 4.284 4.530 . 0 0 "[ . 1 . 2]" 1
581 1 12 ILE HB 1 32 PHE HZ 4.000 . 4.750 3.946 3.880 3.988 . 0 0 "[ . 1 . 2]" 1
582 1 12 ILE HB 1 32 PHE QB 5.000 . 6.000 4.445 4.326 4.597 . 0 0 "[ . 1 . 2]" 1
583 1 12 ILE HB 1 32 PHE QD 3.000 . 3.500 2.469 2.380 2.574 . 0 0 "[ . 1 . 2]" 1
584 1 12 ILE HB 1 32 PHE QE 3.000 . 3.500 1.949 1.907 1.994 . 0 0 "[ . 1 . 2]" 1
585 1 12 ILE MD 1 32 PHE QD 5.000 . 6.000 3.703 3.563 3.836 . 0 0 "[ . 1 . 2]" 1
586 1 12 ILE MD 1 32 PHE QE 4.000 . 4.750 2.296 1.984 2.555 . 0 0 "[ . 1 . 2]" 1
587 1 12 ILE H 1 33 LYS H 4.000 . 4.750 4.105 4.049 4.146 . 0 0 "[ . 1 . 2]" 1
588 1 12 ILE H 1 33 LYS QB 4.000 . 4.750 4.676 4.594 4.768 0.018 13 0 "[ . 1 . 2]" 1
589 1 13 PRO QB 1 18 THR HB 4.000 . 4.750 4.148 4.025 4.349 . 0 0 "[ . 1 . 2]" 1
590 1 13 PRO HA 1 32 PHE QB 5.000 . 6.000 3.410 3.322 3.606 . 0 0 "[ . 1 . 2]" 1
591 1 13 PRO HA 1 32 PHE QD 5.000 . 6.000 4.760 4.654 4.869 . 0 0 "[ . 1 . 2]" 1
592 1 14 CYS H 1 32 PHE QB 3.000 . 3.500 2.733 2.635 2.901 . 0 0 "[ . 1 . 2]" 1
593 1 14 CYS H 1 32 PHE QD 4.000 . 4.750 3.909 3.803 3.994 . 0 0 "[ . 1 . 2]" 1
594 1 14 CYS HA 1 32 PHE QB 3.000 . 3.500 3.306 3.193 3.390 . 0 0 "[ . 1 . 2]" 1
595 1 14 CYS HA 1 32 PHE QD 4.000 . 4.750 2.291 2.105 2.475 . 0 0 "[ . 1 . 2]" 1
596 1 14 CYS HA 1 32 PHE QE 4.000 . 4.750 3.273 3.060 3.562 . 0 0 "[ . 1 . 2]" 1
597 1 14 CYS HB3 1 32 PHE QB 4.000 . 4.750 3.466 3.405 3.573 . 0 0 "[ . 1 . 2]" 1
598 1 14 CYS HB3 1 32 PHE QD 4.000 . 4.750 3.839 3.712 4.061 . 0 0 "[ . 1 . 2]" 1
599 1 14 CYS HB2 1 32 PHE QB 4.000 . 4.750 1.955 1.891 2.071 . 0 0 "[ . 1 . 2]" 1
600 1 14 CYS HB2 1 32 PHE QD 4.000 . 4.750 2.377 2.226 2.534 . 0 0 "[ . 1 . 2]" 1
601 1 14 CYS HB2 1 32 PHE QE 4.000 . 4.750 4.598 4.457 4.751 0.001 4 0 "[ . 1 . 2]" 1
602 1 14 CYS H 1 34 HIS HA 5.000 . 6.000 4.562 4.336 4.982 . 0 0 "[ . 1 . 2]" 1
603 1 14 CYS H 1 34 HIS HD2 4.000 . 4.750 4.378 4.313 4.513 . 0 0 "[ . 1 . 2]" 1
604 1 14 CYS H 1 34 HIS HE1 5.000 . 6.000 5.859 5.815 5.900 . 0 0 "[ . 1 . 2]" 1
605 1 14 CYS HA 1 34 HIS HD2 5.000 . 6.000 5.111 5.007 5.335 . 0 0 "[ . 1 . 2]" 1
606 1 14 CYS HA 1 34 HIS HE1 5.000 . 6.000 6.003 5.945 6.018 0.018 19 0 "[ . 1 . 2]" 1
607 1 14 CYS HB3 1 34 HIS HD2 4.000 . 4.750 2.313 2.208 2.468 . 0 0 "[ . 1 . 2]" 1
608 1 15 ARG H 1 32 PHE QB 5.000 . 6.000 5.139 5.037 5.234 . 0 0 "[ . 1 . 2]" 1
609 1 15 ARG H 1 32 PHE QD 4.000 . 4.750 3.819 3.626 4.061 . 0 0 "[ . 1 . 2]" 1
610 1 15 ARG H 1 32 PHE QE 5.000 . 6.000 3.873 3.609 4.306 . 0 0 "[ . 1 . 2]" 1
611 1 16 ASN HA 1 21 GLY H 5.000 . 6.000 4.435 4.365 4.463 . 0 0 "[ . 1 . 2]" 1
612 1 16 ASN H 1 23 CYS QB 4.000 . 4.750 4.331 4.179 4.481 . 0 0 "[ . 1 . 2]" 1
613 1 16 ASN QB 1 23 CYS H 5.000 . 6.000 3.753 3.618 3.985 . 0 0 "[ . 1 . 2]" 1
614 1 16 ASN QB 1 23 CYS HA 4.000 . 4.750 2.108 2.020 2.224 . 0 0 "[ . 1 . 2]" 1
615 1 16 ASN QB 1 23 CYS QB 3.000 . 3.500 2.006 1.882 2.164 . 0 0 "[ . 1 . 2]" 1
616 1 16 ASN H 1 34 HIS HD2 5.000 . 6.000 4.552 4.450 4.699 . 0 0 "[ . 1 . 2]" 1
617 1 16 ASN HD22 1 34 HIS HD2 5.000 . 6.000 6.047 6.038 6.062 0.062 7 0 "[ . 1 . 2]" 1
618 1 16 ASN QB 1 34 HIS HD2 4.000 . 4.750 2.972 2.937 3.056 . 0 0 "[ . 1 . 2]" 1
619 1 17 ILE H 1 22 TYR HA 5.000 . 6.000 5.213 5.131 5.363 . 0 0 "[ . 1 . 2]" 1
620 1 17 ILE HA 1 22 TYR H 3.000 . 3.500 2.655 2.512 2.728 . 0 0 "[ . 1 . 2]" 1
621 1 17 ILE HA 1 22 TYR HA 4.000 . 4.750 3.311 3.260 3.389 . 0 0 "[ . 1 . 2]" 1
622 1 17 ILE HA 1 22 TYR QD 5.000 . 6.000 5.391 5.261 5.479 . 0 0 "[ . 1 . 2]" 1
623 1 17 ILE HB 1 22 TYR H 5.000 . 6.000 5.616 5.479 5.686 . 0 0 "[ . 1 . 2]" 1
624 1 17 ILE MD 1 22 TYR H 5.000 . 6.000 3.436 3.268 5.228 . 0 0 "[ . 1 . 2]" 1
625 1 17 ILE MD 1 22 TYR HA 5.000 . 6.000 2.514 2.356 3.795 . 0 0 "[ . 1 . 2]" 1
626 1 17 ILE MD 1 22 TYR HB3 5.000 . 6.000 4.626 4.462 6.004 0.004 7 0 "[ . 1 . 2]" 1
627 1 17 ILE MD 1 22 TYR HB2 5.000 . 6.000 4.285 4.126 5.607 . 0 0 "[ . 1 . 2]" 1
628 1 17 ILE H 1 23 CYS H 5.000 . 6.000 5.217 5.120 5.341 . 0 0 "[ . 1 . 2]" 1
629 1 17 ILE H 1 23 CYS HA 4.000 . 4.750 4.790 4.779 4.804 0.054 6 0 "[ . 1 . 2]" 1
630 1 17 ILE HA 1 23 CYS H 5.000 . 6.000 4.509 4.455 4.623 . 0 0 "[ . 1 . 2]" 1
631 1 17 ILE MD 1 23 CYS H 5.000 . 6.000 2.417 2.259 3.577 . 0 0 "[ . 1 . 2]" 1
632 1 17 ILE MD 1 23 CYS QB 4.000 . 4.750 1.843 1.780 2.958 0.020 11 0 "[ . 1 . 2]" 1
633 1 17 ILE H 1 34 HIS HD2 4.000 . 4.750 3.671 3.639 3.720 . 0 0 "[ . 1 . 2]" 1
634 1 17 ILE HA 1 34 HIS HD2 5.000 . 6.000 5.467 5.283 5.581 . 0 0 "[ . 1 . 2]" 1
635 1 17 ILE HB 1 34 HIS HD2 5.000 . 6.000 5.027 4.795 5.142 . 0 0 "[ . 1 . 2]" 1
636 1 17 ILE MD 1 34 HIS H 5.000 . 6.000 5.041 4.213 5.157 . 0 0 "[ . 1 . 2]" 1
637 1 17 ILE MD 1 34 HIS HA 4.000 . 4.750 3.167 1.865 3.330 . 0 0 "[ . 1 . 2]" 1
638 1 17 ILE MD 1 34 HIS HB3 4.000 . 4.750 1.935 1.899 1.968 . 0 0 "[ . 1 . 2]" 1
639 1 17 ILE MD 1 34 HIS HB2 5.000 . 6.000 3.503 3.322 3.555 . 0 0 "[ . 1 . 2]" 1
640 1 17 ILE MD 1 34 HIS HD2 4.000 . 4.750 2.496 2.380 2.806 . 0 0 "[ . 1 . 2]" 1
641 1 17 ILE MD 1 34 HIS HE1 5.000 . 6.000 5.945 5.622 6.003 0.003 2 0 "[ . 1 . 2]" 1
642 1 17 ILE MD 1 35 SER H 5.000 . 6.000 4.556 3.401 4.796 . 0 0 "[ . 1 . 2]" 1
643 1 18 THR H 1 34 HIS HD2 5.000 . 6.000 6.049 6.039 6.057 0.057 8 0 "[ . 1 . 2]" 1
644 1 22 TYR HA 1 34 HIS HD2 5.000 . 6.000 6.026 6.015 6.036 0.036 7 0 "[ . 1 . 2]" 1
645 1 23 CYS H 1 34 HIS HD2 4.000 . 4.750 4.682 4.637 4.738 . 0 0 "[ . 1 . 2]" 1
646 1 23 CYS HA 1 34 HIS HD2 5.000 . 6.000 4.366 4.329 4.404 . 0 0 "[ . 1 . 2]" 1
647 1 23 CYS QB 1 34 HIS HD2 3.000 . 3.500 1.945 1.930 1.964 . 0 0 "[ . 1 . 2]" 1
648 1 23 CYS QB 1 34 HIS HE1 5.000 . 6.000 5.186 5.162 5.208 . 0 0 "[ . 1 . 2]" 1
649 1 25 LYS H 1 30 CYS HB3 5.000 . 6.000 5.657 5.616 5.741 . 0 0 "[ . 1 . 2]" 1
650 1 25 LYS H 1 30 CYS HB2 5.000 . 6.000 5.165 5.084 5.242 . 0 0 "[ . 1 . 2]" 1
651 1 25 LYS HA 1 30 CYS H 5.000 . 6.000 5.582 5.509 5.664 . 0 0 "[ . 1 . 2]" 1
652 1 25 LYS HA 1 30 CYS HB3 5.000 . 6.000 5.578 5.501 5.673 . 0 0 "[ . 1 . 2]" 1
653 1 25 LYS HA 1 30 CYS HB2 5.000 . 6.000 4.570 4.413 4.744 . 0 0 "[ . 1 . 2]" 1
654 1 25 LYS HB3 1 30 CYS H 4.000 . 4.750 4.759 4.753 4.768 0.018 19 0 "[ . 1 . 2]" 1
655 1 25 LYS HB3 1 30 CYS HB2 4.000 . 4.750 3.350 3.199 3.565 . 0 0 "[ . 1 . 2]" 1
656 1 25 LYS HB2 1 30 CYS H 4.000 . 4.750 4.775 4.764 4.782 0.032 18 0 "[ . 1 . 2]" 1
657 1 25 LYS HB2 1 30 CYS HB3 4.000 . 4.750 3.835 3.724 3.984 . 0 0 "[ . 1 . 2]" 1
658 1 25 LYS HB2 1 30 CYS HB2 4.000 . 4.750 2.758 2.660 2.914 . 0 0 "[ . 1 . 2]" 1
659 1 25 LYS QG 1 30 CYS HB3 5.000 . 6.000 5.760 5.381 5.985 . 0 0 "[ . 1 . 2]" 1
660 1 25 LYS QG 1 30 CYS HB2 5.000 . 6.000 4.709 4.381 4.959 . 0 0 "[ . 1 . 2]" 1
661 1 25 LYS H 1 34 HIS HD2 5.000 . 6.000 5.976 5.936 6.006 0.006 12 0 "[ . 1 . 2]" 1
662 1 26 GLU H 1 34 HIS HD2 5.000 . 6.000 5.197 5.137 5.348 . 0 0 "[ . 1 . 2]" 1
663 1 26 GLU HA 1 34 HIS HD2 4.000 . 4.750 4.590 4.444 4.711 . 0 0 "[ . 1 . 2]" 1
664 1 26 GLU HA 1 34 HIS HE1 4.000 . 4.750 4.009 3.901 4.116 . 0 0 "[ . 1 . 2]" 1
665 1 26 GLU QB 1 34 HIS HD2 3.000 . 3.500 3.544 3.531 3.553 0.053 10 0 "[ . 1 . 2]" 1
666 1 26 GLU QB 1 34 HIS HE1 4.000 . 4.750 4.726 4.631 4.762 0.012 9 0 "[ . 1 . 2]" 1
667 1 26 GLU QG 1 34 HIS HD2 5.000 . 6.000 4.650 4.408 4.818 . 0 0 "[ . 1 . 2]" 1
668 1 26 GLU QG 1 34 HIS HE1 4.000 . 4.750 4.388 3.926 4.761 0.011 7 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 6
_Distance_constraint_stats_list.Viol_count 64
_Distance_constraint_stats_list.Viol_total 35.302
_Distance_constraint_stats_list.Viol_max 0.056
_Distance_constraint_stats_list.Viol_rms 0.0164
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0147
_Distance_constraint_stats_list.Viol_average_violations_only 0.0276
_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 14 CYS 1.126 0.056 2 0 "[ . 1 . 2]"
1 23 CYS 0.342 0.025 9 0 "[ . 1 . 2]"
1 30 CYS 0.656 0.042 2 0 "[ . 1 . 2]"
1 34 HIS 1.406 0.056 2 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 14 CYS SG 1 23 CYS SG 3.750 3.550 3.950 3.967 3.956 3.975 0.025 9 0 "[ . 1 . 2]" 2
2 1 14 CYS SG 1 30 CYS SG 3.750 3.550 3.950 3.895 3.749 3.959 0.009 7 0 "[ . 1 . 2]" 2
3 1 14 CYS SG 1 34 HIS NE2 3.450 3.250 3.650 3.212 3.194 3.224 0.056 2 0 "[ . 1 . 2]" 2
4 1 23 CYS SG 1 30 CYS SG 3.750 3.550 3.950 3.742 3.698 3.832 . 0 0 "[ . 1 . 2]" 2
5 1 23 CYS SG 1 34 HIS NE2 3.450 3.250 3.650 3.351 3.310 3.425 . 0 0 "[ . 1 . 2]" 2
6 1 30 CYS SG 1 34 HIS NE2 3.450 3.250 3.650 3.682 3.674 3.692 0.042 2 0 "[ . 1 . 2]" 2
stop_
save_
save_distance_constraint_statistics_3
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 3
_Distance_constraint_stats_list.Constraint_count 8
_Distance_constraint_stats_list.Viol_count 97
_Distance_constraint_stats_list.Viol_total 63.010
_Distance_constraint_stats_list.Viol_max 0.074
_Distance_constraint_stats_list.Viol_rms 0.0228
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0197
_Distance_constraint_stats_list.Viol_average_violations_only 0.0325
_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 8 TRP 0.661 0.049 13 0 "[ . 1 . 2]"
1 9 ALA 0.278 0.022 6 0 "[ . 1 . 2]"
1 11 ASP 0.661 0.049 13 0 "[ . 1 . 2]"
1 12 ILE 0.278 0.022 6 0 "[ . 1 . 2]"
1 16 ASN 2.212 0.074 9 0 "[ . 1 . 2]"
1 20 TYR 1.068 0.067 9 0 "[ . 1 . 2]"
1 21 GLY 1.144 0.074 9 0 "[ . 1 . 2]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 8 TRP O 1 11 ASP H 1.950 . 2.100 2.133 2.116 2.149 0.049 13 0 "[ . 1 . 2]" 3
2 1 8 TRP O 1 11 ASP N 2.900 2.700 3.100 2.996 2.970 3.018 . 0 0 "[ . 1 . 2]" 3
3 1 9 ALA O 1 12 ILE H 1.950 . 2.100 2.114 2.101 2.122 0.022 6 0 "[ . 1 . 2]" 3
4 1 9 ALA O 1 12 ILE N 2.900 2.700 3.100 3.033 3.015 3.056 . 0 0 "[ . 1 . 2]" 3
5 1 16 ASN O 1 20 TYR H 1.950 . 2.100 2.049 2.023 2.073 . 0 0 "[ . 1 . 2]" 3
6 1 16 ASN O 1 20 TYR N 2.900 2.700 3.100 2.647 2.633 2.660 0.067 9 0 "[ . 1 . 2]" 3
7 1 16 ASN O 1 21 GLY H 1.950 . 2.100 2.102 2.067 2.113 0.013 10 0 "[ . 1 . 2]" 3
8 1 16 ASN O 1 21 GLY N 2.900 2.700 3.100 2.648 2.626 2.669 0.074 9 0 "[ . 1 . 2]" 3
stop_
save_
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