NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
406714 |
1xut   |
6384 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1xut
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 367
_Distance_constraint_stats_list.Viol_count 155
_Distance_constraint_stats_list.Viol_total 59.538
_Distance_constraint_stats_list.Viol_max 0.087
_Distance_constraint_stats_list.Viol_rms 0.0036
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0004
_Distance_constraint_stats_list.Viol_average_violations_only 0.0192
_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 2 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 3 PRO 0.194 0.024 3 0 "[ . 1 . 2]"
1 4 TRP 0.734 0.087 14 0 "[ . 1 . 2]"
1 8 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 9 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
1 10 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 11 GLU 0.010 0.010 12 0 "[ . 1 . 2]"
1 12 GLN 0.000 0.000 . 0 "[ . 1 . 2]"
1 13 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 14 LYS 0.018 0.010 12 0 "[ . 1 . 2]"
1 15 PHE 0.055 0.017 12 0 "[ . 1 . 2]"
1 16 TYR 0.000 0.000 . 0 "[ . 1 . 2]"
1 17 ASP 0.039 0.017 12 0 "[ . 1 . 2]"
1 18 HIS 0.067 0.044 19 0 "[ . 1 . 2]"
1 19 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 20 LEU 0.653 0.053 20 0 "[ . 1 . 2]"
1 21 ARG 0.233 0.053 20 0 "[ . 1 . 2]"
1 22 ASP 0.414 0.032 19 0 "[ . 1 . 2]"
1 23 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 24 ILE 0.016 0.007 17 0 "[ . 1 . 2]"
1 25 SER 0.008 0.008 4 0 "[ . 1 . 2]"
1 26 CYS 0.147 0.054 9 0 "[ . 1 . 2]"
1 27 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 28 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 29 ILE 0.147 0.066 12 0 "[ . 1 . 2]"
1 30 CYS 0.144 0.066 12 0 "[ . 1 . 2]"
1 31 GLY 0.408 0.052 12 0 "[ . 1 . 2]"
1 32 GLN 0.000 0.000 . 0 "[ . 1 . 2]"
1 33 HIS 0.684 0.052 12 0 "[ . 1 . 2]"
1 34 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 35 LYS 0.356 0.038 13 0 "[ . 1 . 2]"
1 36 GLN 0.000 0.000 . 0 "[ . 1 . 2]"
1 37 CYS 0.260 0.054 9 0 "[ . 1 . 2]"
1 38 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 39 TYR 0.074 0.033 19 0 "[ . 1 . 2]"
1 40 PHE 0.000 0.000 . 0 "[ . 1 . 2]"
1 41 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 42 GLU 0.332 0.069 16 0 "[ . 1 . 2]"
1 43 ASN 0.356 0.038 13 0 "[ . 1 . 2]"
1 44 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 45 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 46 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 2 SER HA 1 3 PRO HD2 4.500 . 4.500 2.330 1.888 2.998 . 0 0 "[ . 1 . 2]" 1
2 1 2 SER HA 1 3 PRO HD3 4.500 . 4.500 2.421 1.961 3.314 . 0 0 "[ . 1 . 2]" 1
3 1 2 SER HA 1 3 PRO HG2 5.600 . 5.600 4.407 4.047 4.870 . 0 0 "[ . 1 . 2]" 1
4 1 2 SER HA 1 3 PRO HG3 5.600 . 5.600 4.455 4.148 4.834 . 0 0 "[ . 1 . 2]" 1
5 1 3 PRO QB 1 4 TRP HZ2 5.600 . 6.600 4.859 3.792 5.929 . 0 0 "[ . 1 . 2]" 1
6 1 3 PRO HD2 1 4 TRP HE3 5.600 . 5.600 4.121 2.527 5.189 . 0 0 "[ . 1 . 2]" 1
7 1 3 PRO HD2 1 4 TRP HZ3 5.600 . 5.600 4.813 2.664 5.590 . 0 0 "[ . 1 . 2]" 1
8 1 3 PRO HD3 1 4 TRP HE3 5.600 . 5.600 5.169 4.269 5.624 0.024 3 0 "[ . 1 . 2]" 1
9 1 3 PRO HD3 1 4 TRP HZ3 5.600 . 5.600 5.348 4.098 5.624 0.024 2 0 "[ . 1 . 2]" 1
10 1 3 PRO QG 1 4 TRP HE3 5.600 . 6.600 2.631 1.885 3.875 . 0 0 "[ . 1 . 2]" 1
11 1 3 PRO QG 1 4 TRP HZ2 5.600 . 6.600 4.837 3.733 5.873 . 0 0 "[ . 1 . 2]" 1
12 1 4 TRP HA 1 4 TRP HE3 4.500 . 4.500 3.968 1.929 4.587 0.087 14 0 "[ . 1 . 2]" 1
13 1 4 TRP HE3 1 18 HIS QB 5.600 . 6.600 4.737 3.786 5.761 . 0 0 "[ . 1 . 2]" 1
14 1 4 TRP HZ3 1 18 HIS HA 3.000 . 3.000 2.838 2.509 3.044 0.044 19 0 "[ . 1 . 2]" 1
15 1 4 TRP HZ3 1 18 HIS QB 5.600 . 6.600 2.875 1.972 4.145 . 0 0 "[ . 1 . 2]" 1
16 1 8 CYS HA 1 9 ARG QG 5.600 . 5.600 4.176 3.468 4.929 . 0 0 "[ . 1 . 2]" 1
17 1 10 LYS HA 1 10 LYS QE 5.600 . 5.600 4.000 1.972 4.722 . 0 0 "[ . 1 . 2]" 1
18 1 11 GLU HA 1 13 GLY H 5.600 . 5.600 4.079 3.523 4.803 . 0 0 "[ . 1 . 2]" 1
19 1 11 GLU QB 1 13 GLY H 4.500 . 5.500 2.727 2.059 3.695 . 0 0 "[ . 1 . 2]" 1
20 1 11 GLU HB2 1 14 LYS QD 5.600 . 5.600 3.117 1.958 4.510 . 0 0 "[ . 1 . 2]" 1
21 1 11 GLU HB2 1 14 LYS QE 5.600 . 5.600 3.546 1.954 4.844 . 0 0 "[ . 1 . 2]" 1
22 1 11 GLU HB2 1 14 LYS HG2 5.600 . 5.600 4.697 3.088 5.574 . 0 0 "[ . 1 . 2]" 1
23 1 11 GLU HB2 1 14 LYS HG3 5.600 . 5.600 4.086 2.887 5.610 0.010 12 0 "[ . 1 . 2]" 1
24 1 11 GLU HB3 1 14 LYS QD 5.600 . 5.600 3.401 1.975 4.995 . 0 0 "[ . 1 . 2]" 1
25 1 11 GLU HB3 1 14 LYS QE 5.600 . 5.600 3.955 2.383 4.969 . 0 0 "[ . 1 . 2]" 1
26 1 11 GLU HB3 1 14 LYS HG2 5.600 . 5.600 4.587 3.155 5.567 . 0 0 "[ . 1 . 2]" 1
27 1 11 GLU HB3 1 14 LYS HG3 5.600 . 5.600 3.786 2.071 5.586 . 0 0 "[ . 1 . 2]" 1
28 1 11 GLU QG 1 13 GLY H 5.600 . 6.600 3.907 2.770 5.339 . 0 0 "[ . 1 . 2]" 1
29 1 12 GLN HA 1 12 GLN QG 3.000 . 3.000 2.247 2.045 2.547 . 0 0 "[ . 1 . 2]" 1
30 1 12 GLN HA 1 13 GLY QA 5.600 . 6.600 4.379 4.241 4.504 . 0 0 "[ . 1 . 2]" 1
31 1 13 GLY HA2 1 40 PHE QE 5.600 . 5.600 4.200 3.052 4.992 . 0 0 "[ . 1 . 2]" 1
32 1 13 GLY HA3 1 40 PHE QE 5.600 . 5.600 3.249 1.964 4.584 . 0 0 "[ . 1 . 2]" 1
33 1 14 LYS HA 1 14 LYS QE 5.600 . 5.600 4.209 2.745 4.708 . 0 0 "[ . 1 . 2]" 1
34 1 14 LYS HA 1 15 PHE QD 5.600 . 5.600 3.459 3.149 3.799 . 0 0 "[ . 1 . 2]" 1
35 1 14 LYS HA 1 25 SER HA 4.500 . 4.500 2.188 1.953 2.699 . 0 0 "[ . 1 . 2]" 1
36 1 14 LYS HA 1 26 CYS H 5.600 . 5.600 3.039 2.541 3.607 . 0 0 "[ . 1 . 2]" 1
37 1 14 LYS QB 1 15 PHE HA 5.600 . 6.600 4.010 3.753 4.220 . 0 0 "[ . 1 . 2]" 1
38 1 14 LYS HB2 1 25 SER HA 5.600 . 5.600 4.420 3.582 4.972 . 0 0 "[ . 1 . 2]" 1
39 1 14 LYS HB3 1 25 SER HA 5.600 . 5.600 3.546 2.005 4.525 . 0 0 "[ . 1 . 2]" 1
40 1 14 LYS QD 1 25 SER HA 5.600 . 5.600 3.789 1.867 4.892 . 0 0 "[ . 1 . 2]" 1
41 1 14 LYS QE 1 25 SER HA 5.600 . 5.600 3.870 2.506 4.655 . 0 0 "[ . 1 . 2]" 1
42 1 14 LYS QE 1 25 SER HB2 5.600 . 5.600 3.758 2.997 4.710 . 0 0 "[ . 1 . 2]" 1
43 1 14 LYS QE 1 25 SER HB3 5.600 . 5.600 3.065 1.932 4.833 . 0 0 "[ . 1 . 2]" 1
44 1 14 LYS QG 1 25 SER HB2 5.600 . 6.600 3.678 2.952 5.438 . 0 0 "[ . 1 . 2]" 1
45 1 14 LYS QG 1 25 SER HB3 5.600 . 6.600 2.811 1.930 4.068 . 0 0 "[ . 1 . 2]" 1
46 1 14 LYS QG 1 26 CYS H 5.600 . 6.600 3.697 2.600 4.600 . 0 0 "[ . 1 . 2]" 1
47 1 14 LYS HG2 1 15 PHE H 5.600 . 5.600 4.028 3.224 4.757 . 0 0 "[ . 1 . 2]" 1
48 1 14 LYS HG2 1 25 SER HA 4.500 . 4.500 3.050 1.962 4.186 . 0 0 "[ . 1 . 2]" 1
49 1 14 LYS HG3 1 15 PHE H 5.600 . 5.600 4.282 2.645 5.160 . 0 0 "[ . 1 . 2]" 1
50 1 14 LYS HG3 1 25 SER HA 4.500 . 4.500 3.313 1.995 4.508 0.008 4 0 "[ . 1 . 2]" 1
51 1 15 PHE H 1 15 PHE QE 5.600 . 5.600 4.260 3.947 4.683 . 0 0 "[ . 1 . 2]" 1
52 1 15 PHE H 1 24 ILE H 5.600 . 5.600 4.094 3.649 4.558 . 0 0 "[ . 1 . 2]" 1
53 1 15 PHE HA 1 16 TYR H 3.000 . 3.000 2.492 2.414 2.632 . 0 0 "[ . 1 . 2]" 1
54 1 15 PHE QB 1 36 GLN QE 5.600 . 6.600 4.780 3.972 5.256 . 0 0 "[ . 1 . 2]" 1
55 1 15 PHE QD 1 17 ASP HA 5.600 . 5.600 3.746 3.327 4.253 . 0 0 "[ . 1 . 2]" 1
56 1 15 PHE QD 1 17 ASP QB 5.600 . 6.600 3.773 3.230 4.302 . 0 0 "[ . 1 . 2]" 1
57 1 15 PHE QD 1 24 ILE HB 5.600 . 5.600 3.653 3.437 3.812 . 0 0 "[ . 1 . 2]" 1
58 1 15 PHE QD 1 24 ILE MD 5.600 . 6.100 4.034 3.628 4.450 . 0 0 "[ . 1 . 2]" 1
59 1 15 PHE QD 1 24 ILE QG 5.600 . 6.600 5.257 5.196 5.284 . 0 0 "[ . 1 . 2]" 1
60 1 15 PHE QD 1 24 ILE MG 5.600 . 6.100 3.947 3.625 4.330 . 0 0 "[ . 1 . 2]" 1
61 1 15 PHE QD 1 25 SER HA 5.600 . 5.600 3.349 2.989 3.935 . 0 0 "[ . 1 . 2]" 1
62 1 15 PHE QD 1 26 CYS HA 5.600 . 5.600 3.875 3.568 4.253 . 0 0 "[ . 1 . 2]" 1
63 1 15 PHE QD 1 29 ILE MD 5.600 . 6.100 3.734 3.142 4.333 . 0 0 "[ . 1 . 2]" 1
64 1 15 PHE QE 1 16 TYR H 5.600 . 5.600 4.951 4.590 5.016 . 0 0 "[ . 1 . 2]" 1
65 1 15 PHE QE 1 17 ASP H 5.600 . 5.600 4.233 3.533 4.997 . 0 0 "[ . 1 . 2]" 1
66 1 15 PHE QE 1 17 ASP HA 5.600 . 5.600 3.413 2.942 3.766 . 0 0 "[ . 1 . 2]" 1
67 1 15 PHE QE 1 17 ASP HB2 5.600 . 5.600 2.455 1.968 3.180 . 0 0 "[ . 1 . 2]" 1
68 1 15 PHE QE 1 17 ASP HB3 5.600 . 5.600 4.088 3.669 4.778 . 0 0 "[ . 1 . 2]" 1
69 1 15 PHE QE 1 24 ILE HA 5.600 . 5.600 4.713 4.321 5.000 . 0 0 "[ . 1 . 2]" 1
70 1 15 PHE QE 1 24 ILE HB 5.600 . 5.600 2.512 2.146 2.882 . 0 0 "[ . 1 . 2]" 1
71 1 15 PHE QE 1 24 ILE MD 5.600 . 6.100 3.252 2.754 3.832 . 0 0 "[ . 1 . 2]" 1
72 1 15 PHE QE 1 24 ILE HG12 5.600 . 5.600 4.146 3.876 4.390 . 0 0 "[ . 1 . 2]" 1
73 1 15 PHE QE 1 24 ILE HG13 5.600 . 5.600 4.966 4.877 5.025 . 0 0 "[ . 1 . 2]" 1
74 1 15 PHE QE 1 24 ILE MG 5.600 . 6.100 2.419 1.940 3.013 . 0 0 "[ . 1 . 2]" 1
75 1 15 PHE QE 1 25 SER HA 5.600 . 5.600 4.098 3.513 4.566 . 0 0 "[ . 1 . 2]" 1
76 1 15 PHE QE 1 26 CYS HA 5.600 . 5.600 3.212 2.476 3.777 . 0 0 "[ . 1 . 2]" 1
77 1 15 PHE QE 1 29 ILE MD 5.600 . 6.100 2.036 1.825 2.467 . 0 0 "[ . 1 . 2]" 1
78 1 15 PHE QE 1 29 ILE QG 5.600 . 5.600 3.504 3.182 3.745 . 0 0 "[ . 1 . 2]" 1
79 1 15 PHE QE 1 29 ILE MG 5.600 . 6.100 4.046 3.315 4.539 . 0 0 "[ . 1 . 2]" 1
80 1 15 PHE QE 1 34 PRO QB 5.600 . 6.600 4.774 3.872 5.253 . 0 0 "[ . 1 . 2]" 1
81 1 15 PHE QE 1 34 PRO QD 5.600 . 6.600 3.802 3.347 4.221 . 0 0 "[ . 1 . 2]" 1
82 1 15 PHE HZ 1 17 ASP HB2 5.600 . 5.600 3.636 2.881 4.157 . 0 0 "[ . 1 . 2]" 1
83 1 15 PHE HZ 1 17 ASP HB3 5.600 . 5.600 5.150 4.370 5.617 0.017 12 0 "[ . 1 . 2]" 1
84 1 15 PHE HZ 1 24 ILE HB 3.600 . 3.600 2.732 2.474 3.123 . 0 0 "[ . 1 . 2]" 1
85 1 15 PHE HZ 1 24 ILE MD 5.600 . 6.100 3.817 3.385 4.092 . 0 0 "[ . 1 . 2]" 1
86 1 15 PHE HZ 1 24 ILE HG12 5.600 . 5.600 3.990 3.510 4.601 . 0 0 "[ . 1 . 2]" 1
87 1 15 PHE HZ 1 24 ILE HG13 5.600 . 5.600 5.211 4.825 5.607 0.007 17 0 "[ . 1 . 2]" 1
88 1 15 PHE HZ 1 24 ILE MG 5.600 . 6.100 2.764 2.231 3.646 . 0 0 "[ . 1 . 2]" 1
89 1 15 PHE HZ 1 26 CYS HA 5.600 . 5.600 5.236 4.490 5.599 . 0 0 "[ . 1 . 2]" 1
90 1 15 PHE HZ 1 29 ILE MD 4.500 . 5.000 2.702 2.238 3.075 . 0 0 "[ . 1 . 2]" 1
91 1 15 PHE HZ 1 29 ILE QG 5.600 . 5.600 4.736 4.226 5.003 . 0 0 "[ . 1 . 2]" 1
92 1 15 PHE HZ 1 34 PRO QB 5.600 . 6.600 5.307 4.396 5.721 . 0 0 "[ . 1 . 2]" 1
93 1 15 PHE HZ 1 34 PRO QD 5.600 . 6.600 3.539 2.955 3.897 . 0 0 "[ . 1 . 2]" 1
94 1 16 TYR HA 1 16 TYR QE 5.600 . 5.600 4.652 4.530 4.781 . 0 0 "[ . 1 . 2]" 1
95 1 16 TYR HA 1 17 ASP QB 5.600 . 6.600 4.048 3.994 4.116 . 0 0 "[ . 1 . 2]" 1
96 1 16 TYR HA 1 23 CYS HA 3.600 . 3.600 2.181 1.944 2.496 . 0 0 "[ . 1 . 2]" 1
97 1 16 TYR HA 1 23 CYS QB 5.600 . 5.600 3.743 3.589 3.894 . 0 0 "[ . 1 . 2]" 1
98 1 16 TYR HA 1 24 ILE H 5.600 . 5.600 2.785 2.592 3.084 . 0 0 "[ . 1 . 2]" 1
99 1 16 TYR QD 1 17 ASP H 5.600 . 5.600 3.012 2.662 3.457 . 0 0 "[ . 1 . 2]" 1
100 1 16 TYR QD 1 23 CYS HA 5.600 . 5.600 3.584 3.199 4.131 . 0 0 "[ . 1 . 2]" 1
101 1 16 TYR QD 1 23 CYS QB 5.600 . 5.600 3.228 2.570 3.780 . 0 0 "[ . 1 . 2]" 1
102 1 16 TYR QE 1 18 HIS HA 4.500 . 4.500 2.522 2.034 2.779 . 0 0 "[ . 1 . 2]" 1
103 1 16 TYR QE 1 18 HIS HB2 5.600 . 5.600 4.726 4.041 5.001 . 0 0 "[ . 1 . 2]" 1
104 1 16 TYR QE 1 18 HIS HB3 5.600 . 5.600 4.614 3.839 5.012 . 0 0 "[ . 1 . 2]" 1
105 1 16 TYR QE 1 20 LEU H 5.600 . 5.600 4.976 4.836 5.006 . 0 0 "[ . 1 . 2]" 1
106 1 16 TYR QE 1 21 ARG H 5.600 . 5.600 3.374 3.264 3.590 . 0 0 "[ . 1 . 2]" 1
107 1 16 TYR QE 1 21 ARG HA 5.600 . 5.600 2.218 1.853 2.559 . 0 0 "[ . 1 . 2]" 1
108 1 16 TYR QE 1 21 ARG HB2 5.600 . 5.600 4.904 3.769 5.010 . 0 0 "[ . 1 . 2]" 1
109 1 16 TYR QE 1 21 ARG HB3 5.600 . 5.600 4.637 4.221 5.001 . 0 0 "[ . 1 . 2]" 1
110 1 16 TYR QE 1 21 ARG QG 5.600 . 5.600 3.750 3.426 4.473 . 0 0 "[ . 1 . 2]" 1
111 1 16 TYR QE 1 22 ASP H 5.600 . 5.600 3.758 3.411 4.146 . 0 0 "[ . 1 . 2]" 1
112 1 16 TYR QE 1 22 ASP HA 5.600 . 5.600 3.782 3.360 4.183 . 0 0 "[ . 1 . 2]" 1
113 1 16 TYR QE 1 23 CYS QB 5.600 . 5.600 4.161 3.413 4.465 . 0 0 "[ . 1 . 2]" 1
114 1 17 ASP H 1 22 ASP H 5.600 . 5.600 3.765 3.479 4.050 . 0 0 "[ . 1 . 2]" 1
115 1 17 ASP H 1 23 CYS QB 5.600 . 5.600 5.013 4.998 5.031 . 0 0 "[ . 1 . 2]" 1
116 1 17 ASP H 1 24 ILE H 5.600 . 5.600 3.055 2.851 3.318 . 0 0 "[ . 1 . 2]" 1
117 1 17 ASP H 1 24 ILE MD 5.600 . 6.100 2.193 1.908 2.454 . 0 0 "[ . 1 . 2]" 1
118 1 17 ASP H 1 24 ILE QG 5.600 . 6.600 4.382 4.132 4.648 . 0 0 "[ . 1 . 2]" 1
119 1 17 ASP HA 1 18 HIS H 3.000 . 3.000 2.153 2.130 2.224 . 0 0 "[ . 1 . 2]" 1
120 1 17 ASP HA 1 18 HIS HA 5.600 . 5.600 4.395 4.336 4.472 . 0 0 "[ . 1 . 2]" 1
121 1 17 ASP HA 1 24 ILE MD 5.600 . 6.100 3.731 3.655 3.815 . 0 0 "[ . 1 . 2]" 1
122 1 17 ASP HA 1 24 ILE QG 5.600 . 6.600 5.696 5.435 5.941 . 0 0 "[ . 1 . 2]" 1
123 1 17 ASP QB 1 20 LEU HG 5.600 . 6.600 2.976 2.561 3.255 . 0 0 "[ . 1 . 2]" 1
124 1 17 ASP QB 1 21 ARG H 5.600 . 6.600 3.781 3.618 3.986 . 0 0 "[ . 1 . 2]" 1
125 1 17 ASP QB 1 22 ASP H 5.600 . 6.600 3.530 3.286 3.757 . 0 0 "[ . 1 . 2]" 1
126 1 17 ASP QB 1 24 ILE HA 5.600 . 6.600 5.336 5.130 5.555 . 0 0 "[ . 1 . 2]" 1
127 1 17 ASP QB 1 24 ILE HB 5.600 . 6.600 3.222 2.903 3.457 . 0 0 "[ . 1 . 2]" 1
128 1 17 ASP HB2 1 20 LEU H 5.600 . 5.600 4.533 4.449 4.585 . 0 0 "[ . 1 . 2]" 1
129 1 17 ASP HB2 1 20 LEU HB2 4.500 . 4.500 3.616 3.454 3.756 . 0 0 "[ . 1 . 2]" 1
130 1 17 ASP HB2 1 20 LEU HB3 5.600 . 5.600 5.105 4.871 5.242 . 0 0 "[ . 1 . 2]" 1
131 1 17 ASP HB2 1 20 LEU MD1 5.600 . 6.100 3.198 2.686 3.598 . 0 0 "[ . 1 . 2]" 1
132 1 17 ASP HB2 1 24 ILE MD 5.600 . 6.100 1.938 1.852 2.075 . 0 0 "[ . 1 . 2]" 1
133 1 17 ASP HB2 1 24 ILE HG12 5.600 . 5.600 3.581 3.033 4.201 . 0 0 "[ . 1 . 2]" 1
134 1 17 ASP HB2 1 24 ILE HG13 5.600 . 5.600 4.586 4.157 4.885 . 0 0 "[ . 1 . 2]" 1
135 1 17 ASP HB2 1 24 ILE MG 5.600 . 6.100 4.372 4.008 4.621 . 0 0 "[ . 1 . 2]" 1
136 1 17 ASP HB3 1 20 LEU H 5.600 . 5.600 3.043 2.798 3.357 . 0 0 "[ . 1 . 2]" 1
137 1 17 ASP HB3 1 20 LEU HB2 4.500 . 4.500 1.950 1.863 2.023 . 0 0 "[ . 1 . 2]" 1
138 1 17 ASP HB3 1 20 LEU HB3 5.600 . 5.600 3.571 3.457 3.664 . 0 0 "[ . 1 . 2]" 1
139 1 17 ASP HB3 1 20 LEU MD1 5.600 . 6.100 2.672 2.280 2.990 . 0 0 "[ . 1 . 2]" 1
140 1 17 ASP HB3 1 24 ILE MD 5.600 . 6.100 1.879 1.818 2.031 . 0 0 "[ . 1 . 2]" 1
141 1 17 ASP HB3 1 24 ILE HG12 5.600 . 5.600 3.750 3.645 4.098 . 0 0 "[ . 1 . 2]" 1
142 1 17 ASP HB3 1 24 ILE HG13 5.600 . 5.600 4.525 4.435 4.691 . 0 0 "[ . 1 . 2]" 1
143 1 17 ASP HB3 1 24 ILE MG 5.600 . 6.100 5.064 5.029 5.100 . 0 0 "[ . 1 . 2]" 1
144 1 18 HIS H 1 18 HIS HD2 5.600 . 5.600 3.648 1.985 5.304 . 0 0 "[ . 1 . 2]" 1
145 1 18 HIS H 1 20 LEU H 5.600 . 5.600 3.977 3.664 4.124 . 0 0 "[ . 1 . 2]" 1
146 1 18 HIS HA 1 21 ARG H 5.600 . 5.600 3.013 2.859 3.180 . 0 0 "[ . 1 . 2]" 1
147 1 18 HIS HA 1 21 ARG HA 5.600 . 5.600 3.186 2.855 3.505 . 0 0 "[ . 1 . 2]" 1
148 1 18 HIS QB 1 20 LEU H 5.600 . 6.600 4.640 4.343 4.709 . 0 0 "[ . 1 . 2]" 1
149 1 18 HIS QB 1 21 ARG H 5.600 . 6.600 4.535 4.386 4.655 . 0 0 "[ . 1 . 2]" 1
150 1 18 HIS HD2 1 19 LEU QB 5.600 . 6.600 4.221 2.915 5.477 . 0 0 "[ . 1 . 2]" 1
151 1 18 HIS HD2 1 19 LEU MD2 5.600 . 6.100 3.931 2.573 4.820 . 0 0 "[ . 1 . 2]" 1
152 1 19 LEU H 1 19 LEU MD1 5.600 . 6.100 3.868 3.659 4.093 . 0 0 "[ . 1 . 2]" 1
153 1 19 LEU H 1 20 LEU H 4.500 . 4.500 2.741 2.675 2.856 . 0 0 "[ . 1 . 2]" 1
154 1 19 LEU H 1 20 LEU HB2 5.600 . 5.600 4.929 4.817 5.154 . 0 0 "[ . 1 . 2]" 1
155 1 19 LEU H 1 21 ARG H 5.600 . 5.600 4.030 3.915 4.118 . 0 0 "[ . 1 . 2]" 1
156 1 19 LEU HA 1 20 LEU MD2 5.600 . 6.100 4.858 4.832 4.886 . 0 0 "[ . 1 . 2]" 1
157 1 19 LEU HA 1 21 ARG H 5.600 . 5.600 4.398 4.336 4.470 . 0 0 "[ . 1 . 2]" 1
158 1 19 LEU QB 1 20 LEU MD2 5.600 . 7.100 3.723 3.417 4.012 . 0 0 "[ . 1 . 2]" 1
159 1 19 LEU HG 1 20 LEU H 3.000 . 3.000 2.384 2.161 2.633 . 0 0 "[ . 1 . 2]" 1
160 1 20 LEU H 1 20 LEU HG 3.000 . 3.000 2.899 2.628 3.005 0.005 8 0 "[ . 1 . 2]" 1
161 1 20 LEU H 1 21 ARG HA 5.600 . 5.600 4.336 4.249 4.444 . 0 0 "[ . 1 . 2]" 1
162 1 20 LEU H 1 22 ASP H 5.600 . 5.600 3.830 3.769 3.952 . 0 0 "[ . 1 . 2]" 1
163 1 20 LEU HA 1 20 LEU HB3 3.000 . 3.000 2.519 2.473 2.543 . 0 0 "[ . 1 . 2]" 1
164 1 20 LEU HB2 1 21 ARG H 3.000 . 3.000 3.000 2.902 3.053 0.053 20 0 "[ . 1 . 2]" 1
165 1 20 LEU HB2 1 22 ASP H 4.500 . 4.500 2.665 2.517 2.763 . 0 0 "[ . 1 . 2]" 1
166 1 20 LEU HB2 1 22 ASP HB2 5.600 . 5.600 3.605 3.397 3.783 . 0 0 "[ . 1 . 2]" 1
167 1 20 LEU HB2 1 22 ASP HB3 5.600 . 5.600 4.953 4.289 5.439 . 0 0 "[ . 1 . 2]" 1
168 1 20 LEU HB2 1 24 ILE MD 5.600 . 6.100 2.244 2.035 2.513 . 0 0 "[ . 1 . 2]" 1
169 1 20 LEU HB3 1 22 ASP H 3.000 . 3.000 3.021 3.012 3.032 0.032 19 0 "[ . 1 . 2]" 1
170 1 20 LEU HB3 1 22 ASP HB2 5.600 . 5.600 2.803 2.667 2.970 . 0 0 "[ . 1 . 2]" 1
171 1 20 LEU HB3 1 22 ASP HB3 5.600 . 5.600 4.377 3.774 4.706 . 0 0 "[ . 1 . 2]" 1
172 1 20 LEU HB3 1 24 ILE MD 5.600 . 6.100 2.930 2.716 3.115 . 0 0 "[ . 1 . 2]" 1
173 1 20 LEU MD2 1 21 ARG H 5.600 . 6.100 4.627 4.585 4.655 . 0 0 "[ . 1 . 2]" 1
174 1 20 LEU MD2 1 22 ASP QB 5.600 . 7.100 4.486 4.369 4.669 . 0 0 "[ . 1 . 2]" 1
175 1 21 ARG H 1 21 ARG QG 4.500 . 4.500 3.444 2.632 3.983 . 0 0 "[ . 1 . 2]" 1
176 1 21 ARG HA 1 21 ARG QD 4.500 . 4.500 3.673 2.563 4.097 . 0 0 "[ . 1 . 2]" 1
177 1 21 ARG QB 1 22 ASP HA 5.600 . 6.600 4.313 4.245 4.853 . 0 0 "[ . 1 . 2]" 1
178 1 22 ASP HA 1 24 ILE MD 5.600 . 6.100 4.210 4.036 4.599 . 0 0 "[ . 1 . 2]" 1
179 1 22 ASP QB 1 24 ILE MG 5.600 . 7.100 5.259 5.117 5.306 . 0 0 "[ . 1 . 2]" 1
180 1 22 ASP HB2 1 23 CYS H 4.500 . 4.500 3.567 3.162 3.844 . 0 0 "[ . 1 . 2]" 1
181 1 22 ASP HB2 1 24 ILE MD 5.600 . 6.100 3.016 2.583 3.320 . 0 0 "[ . 1 . 2]" 1
182 1 22 ASP HB3 1 23 CYS H 4.500 . 4.500 2.172 2.030 2.582 . 0 0 "[ . 1 . 2]" 1
183 1 22 ASP HB3 1 24 ILE MD 5.600 . 6.100 3.143 2.383 3.847 . 0 0 "[ . 1 . 2]" 1
184 1 23 CYS HA 1 24 ILE MG 9.900 . 10.400 5.494 5.449 5.524 . 0 0 "[ . 1 . 2]" 1
185 1 23 CYS QB 1 24 ILE MD 5.600 . 6.100 4.260 4.112 4.539 . 0 0 "[ . 1 . 2]" 1
186 1 24 ILE H 1 24 ILE HG12 5.600 . 5.600 3.959 3.861 4.156 . 0 0 "[ . 1 . 2]" 1
187 1 24 ILE H 1 24 ILE HG13 5.600 . 5.600 3.328 3.106 3.525 . 0 0 "[ . 1 . 2]" 1
188 1 24 ILE HA 1 25 SER H 3.000 . 3.000 2.275 2.136 2.367 . 0 0 "[ . 1 . 2]" 1
189 1 24 ILE HA 1 25 SER HA 5.600 . 5.600 4.360 4.329 4.386 . 0 0 "[ . 1 . 2]" 1
190 1 24 ILE HB 1 24 ILE QG 2.500 . 3.500 2.439 2.415 2.510 . 0 0 "[ . 1 . 2]" 1
191 1 24 ILE MD 1 25 SER H 5.600 . 6.100 4.813 4.759 4.904 . 0 0 "[ . 1 . 2]" 1
192 1 24 ILE MG 1 25 SER H 5.600 . 6.100 2.105 1.885 2.753 . 0 0 "[ . 1 . 2]" 1
193 1 24 ILE MG 1 25 SER HA 5.600 . 6.100 3.860 3.675 4.081 . 0 0 "[ . 1 . 2]" 1
194 1 24 ILE MG 1 26 CYS HA 5.600 . 6.100 4.270 4.125 4.467 . 0 0 "[ . 1 . 2]" 1
195 1 24 ILE MG 1 29 ILE MD 5.600 . 6.600 2.429 1.908 3.277 . 0 0 "[ . 1 . 2]" 1
196 1 24 ILE MG 1 29 ILE QG 5.600 . 6.100 3.440 3.086 3.929 . 0 0 "[ . 1 . 2]" 1
197 1 25 SER H 1 25 SER QB 3.000 . 4.000 2.716 2.177 2.985 . 0 0 "[ . 1 . 2]" 1
198 1 25 SER H 1 29 ILE MD 5.600 . 6.100 4.366 3.752 4.858 . 0 0 "[ . 1 . 2]" 1
199 1 25 SER HB2 1 27 ALA MB 5.600 . 6.100 4.116 3.434 4.884 . 0 0 "[ . 1 . 2]" 1
200 1 25 SER HB3 1 27 ALA MB 5.600 . 6.100 4.148 3.072 4.949 . 0 0 "[ . 1 . 2]" 1
201 1 26 CYS H 1 27 ALA MB 5.600 . 6.100 3.827 3.690 4.001 . 0 0 "[ . 1 . 2]" 1
202 1 26 CYS HA 1 29 ILE H 3.600 . 3.600 3.507 3.181 3.627 0.027 3 0 "[ . 1 . 2]" 1
203 1 26 CYS HA 1 29 ILE MD 5.600 . 6.100 2.343 1.963 2.700 . 0 0 "[ . 1 . 2]" 1
204 1 26 CYS HA 1 29 ILE QG 3.600 . 3.600 2.117 1.927 2.378 . 0 0 "[ . 1 . 2]" 1
205 1 26 CYS HA 1 29 ILE MG 5.600 . 6.100 4.238 3.711 4.663 . 0 0 "[ . 1 . 2]" 1
206 1 26 CYS HA 1 37 CYS HB2 4.500 . 4.500 4.082 3.792 4.554 0.054 9 0 "[ . 1 . 2]" 1
207 1 26 CYS HA 1 37 CYS HB3 5.600 . 5.600 3.237 2.812 4.167 . 0 0 "[ . 1 . 2]" 1
208 1 26 CYS QB 1 29 ILE QG 5.600 . 6.600 3.641 3.291 4.054 . 0 0 "[ . 1 . 2]" 1
209 1 26 CYS HB2 1 27 ALA HA 5.600 . 5.600 4.458 4.241 4.981 . 0 0 "[ . 1 . 2]" 1
210 1 26 CYS HB2 1 27 ALA MB 5.600 . 6.100 4.066 3.931 4.504 . 0 0 "[ . 1 . 2]" 1
211 1 26 CYS HB2 1 37 CYS HA 5.600 . 5.600 4.475 4.218 5.612 0.012 9 0 "[ . 1 . 2]" 1
212 1 26 CYS HB2 1 37 CYS HB3 4.500 . 4.500 4.016 3.782 4.155 . 0 0 "[ . 1 . 2]" 1
213 1 26 CYS HB2 1 40 PHE QD 5.600 . 5.600 2.356 1.892 3.726 . 0 0 "[ . 1 . 2]" 1
214 1 26 CYS HB2 1 40 PHE QE 5.600 . 5.600 3.647 3.207 4.485 . 0 0 "[ . 1 . 2]" 1
215 1 26 CYS HB3 1 27 ALA HA 5.600 . 5.600 4.294 4.045 4.532 . 0 0 "[ . 1 . 2]" 1
216 1 26 CYS HB3 1 27 ALA MB 5.600 . 6.100 4.690 4.377 5.059 . 0 0 "[ . 1 . 2]" 1
217 1 26 CYS HB3 1 37 CYS HA 5.600 . 5.600 3.495 3.136 4.552 . 0 0 "[ . 1 . 2]" 1
218 1 26 CYS HB3 1 37 CYS HB3 4.500 . 4.500 2.412 2.190 2.637 . 0 0 "[ . 1 . 2]" 1
219 1 26 CYS HB3 1 40 PHE QD 5.600 . 5.600 2.782 2.406 3.428 . 0 0 "[ . 1 . 2]" 1
220 1 26 CYS HB3 1 40 PHE QE 5.600 . 5.600 4.564 3.952 4.932 . 0 0 "[ . 1 . 2]" 1
221 1 27 ALA H 1 29 ILE H 5.600 . 5.600 4.011 3.521 4.172 . 0 0 "[ . 1 . 2]" 1
222 1 27 ALA H 1 40 PHE QE 5.600 . 5.600 3.252 2.835 4.248 . 0 0 "[ . 1 . 2]" 1
223 1 27 ALA HA 1 40 PHE QD 5.600 . 5.600 3.569 2.821 3.988 . 0 0 "[ . 1 . 2]" 1
224 1 27 ALA HA 1 40 PHE QE 4.500 . 4.500 3.354 2.172 3.749 . 0 0 "[ . 1 . 2]" 1
225 1 27 ALA MB 1 28 SER QB 5.600 . 7.100 4.062 3.740 4.396 . 0 0 "[ . 1 . 2]" 1
226 1 27 ALA MB 1 40 PHE QD 5.600 . 6.100 3.576 3.178 3.927 . 0 0 "[ . 1 . 2]" 1
227 1 27 ALA MB 1 40 PHE QE 5.600 . 6.100 2.239 1.964 2.660 . 0 0 "[ . 1 . 2]" 1
228 1 28 SER QB 1 29 ILE MG 5.600 . 7.100 3.247 2.881 3.963 . 0 0 "[ . 1 . 2]" 1
229 1 29 ILE H 1 29 ILE QG 4.500 . 4.500 2.012 1.869 2.202 . 0 0 "[ . 1 . 2]" 1
230 1 29 ILE H 1 30 CYS H 3.600 . 3.600 2.513 2.178 2.940 . 0 0 "[ . 1 . 2]" 1
231 1 29 ILE H 1 30 CYS QB 5.600 . 6.600 4.321 3.997 4.660 . 0 0 "[ . 1 . 2]" 1
232 1 29 ILE HB 1 30 CYS HA 5.600 . 5.600 4.783 4.041 5.146 . 0 0 "[ . 1 . 2]" 1
233 1 29 ILE HB 1 32 GLN QB 5.600 . 6.600 4.179 3.765 4.628 . 0 0 "[ . 1 . 2]" 1
234 1 29 ILE HB 1 33 HIS H 5.600 . 5.600 4.399 4.106 5.069 . 0 0 "[ . 1 . 2]" 1
235 1 29 ILE HB 1 33 HIS HA 5.600 . 5.600 3.223 2.973 3.820 . 0 0 "[ . 1 . 2]" 1
236 1 29 ILE MD 1 30 CYS H 5.600 . 6.100 5.041 3.281 5.166 . 0 0 "[ . 1 . 2]" 1
237 1 29 ILE MD 1 32 GLN H 9.900 . 10.400 5.333 4.872 5.522 . 0 0 "[ . 1 . 2]" 1
238 1 29 ILE MD 1 33 HIS H 5.600 . 6.100 4.697 4.329 4.869 . 0 0 "[ . 1 . 2]" 1
239 1 29 ILE MD 1 33 HIS HA 5.600 . 6.100 2.802 2.405 3.180 . 0 0 "[ . 1 . 2]" 1
240 1 29 ILE MD 1 33 HIS HB2 5.600 . 6.100 2.096 1.915 2.262 . 0 0 "[ . 1 . 2]" 1
241 1 29 ILE MD 1 33 HIS HB3 5.600 . 6.100 2.154 1.918 2.325 . 0 0 "[ . 1 . 2]" 1
242 1 29 ILE MD 1 33 HIS HD2 5.600 . 6.100 4.703 4.221 4.940 . 0 0 "[ . 1 . 2]" 1
243 1 29 ILE MD 1 34 PRO HD2 5.600 . 6.100 2.353 2.029 2.895 . 0 0 "[ . 1 . 2]" 1
244 1 29 ILE MD 1 34 PRO HD3 5.600 . 6.100 3.124 2.682 3.518 . 0 0 "[ . 1 . 2]" 1
245 1 29 ILE MD 1 34 PRO QG 5.600 . 7.100 3.571 3.297 4.070 . 0 0 "[ . 1 . 2]" 1
246 1 29 ILE QG 1 30 CYS H 5.600 . 5.600 3.482 1.734 3.605 0.066 12 0 "[ . 1 . 2]" 1
247 1 29 ILE QG 1 30 CYS HA 5.600 . 5.600 3.856 3.660 3.989 . 0 0 "[ . 1 . 2]" 1
248 1 29 ILE QG 1 32 GLN H 5.600 . 5.600 4.900 4.755 5.020 . 0 0 "[ . 1 . 2]" 1
249 1 29 ILE QG 1 33 HIS H 5.600 . 5.600 4.938 4.669 5.010 . 0 0 "[ . 1 . 2]" 1
250 1 29 ILE QG 1 33 HIS HA 5.600 . 5.600 4.101 3.717 4.496 . 0 0 "[ . 1 . 2]" 1
251 1 29 ILE QG 1 33 HIS HB2 5.600 . 5.600 2.988 2.733 3.514 . 0 0 "[ . 1 . 2]" 1
252 1 29 ILE QG 1 33 HIS HB3 5.600 . 5.600 2.055 1.845 2.500 . 0 0 "[ . 1 . 2]" 1
253 1 29 ILE QG 1 33 HIS HD2 9.900 . 9.900 5.158 4.715 5.727 . 0 0 "[ . 1 . 2]" 1
254 1 29 ILE MG 1 30 CYS H 5.600 . 6.100 4.359 3.705 4.425 . 0 0 "[ . 1 . 2]" 1
255 1 29 ILE MG 1 32 GLN QB 5.600 . 7.100 4.409 3.892 4.985 . 0 0 "[ . 1 . 2]" 1
256 1 29 ILE MG 1 33 HIS HA 5.600 . 6.100 4.044 3.586 4.348 . 0 0 "[ . 1 . 2]" 1
257 1 29 ILE MG 1 33 HIS HB2 5.600 . 6.100 4.525 4.350 5.056 . 0 0 "[ . 1 . 2]" 1
258 1 29 ILE MG 1 33 HIS HB3 5.600 . 6.100 3.618 3.326 4.135 . 0 0 "[ . 1 . 2]" 1
259 1 29 ILE MG 1 34 PRO HD2 5.600 . 6.100 4.661 4.420 4.972 . 0 0 "[ . 1 . 2]" 1
260 1 29 ILE MG 1 34 PRO HD3 5.600 . 6.100 4.736 4.277 4.984 . 0 0 "[ . 1 . 2]" 1
261 1 30 CYS H 1 41 CYS QB 5.600 . 6.600 4.782 4.363 4.884 . 0 0 "[ . 1 . 2]" 1
262 1 30 CYS HA 1 31 GLY HA2 5.600 . 5.600 4.382 4.355 4.524 . 0 0 "[ . 1 . 2]" 1
263 1 30 CYS HA 1 33 HIS HB3 5.600 . 5.600 4.158 3.806 4.371 . 0 0 "[ . 1 . 2]" 1
264 1 30 CYS HA 1 33 HIS HD2 5.600 . 5.600 5.444 5.301 5.626 0.026 15 0 "[ . 1 . 2]" 1
265 1 30 CYS HA 1 33 HIS HE1 5.600 . 5.600 2.361 2.112 3.202 . 0 0 "[ . 1 . 2]" 1
266 1 30 CYS HA 1 41 CYS QB 5.600 . 6.600 2.521 2.251 2.646 . 0 0 "[ . 1 . 2]" 1
267 1 30 CYS QB 1 32 GLN H 5.600 . 6.600 4.795 4.448 4.991 . 0 0 "[ . 1 . 2]" 1
268 1 30 CYS QB 1 41 CYS HA 5.600 . 6.600 4.973 4.876 5.061 . 0 0 "[ . 1 . 2]" 1
269 1 30 CYS QB 1 41 CYS QB 5.600 . 5.600 2.605 2.519 2.793 . 0 0 "[ . 1 . 2]" 1
270 1 30 CYS HB2 1 33 HIS HE1 5.600 . 5.600 4.907 4.567 5.652 0.052 18 0 "[ . 1 . 2]" 1
271 1 30 CYS HB3 1 33 HIS HE1 5.600 . 5.600 4.065 3.828 4.425 . 0 0 "[ . 1 . 2]" 1
272 1 31 GLY HA2 1 33 HIS H 5.600 . 5.600 4.693 4.419 4.888 . 0 0 "[ . 1 . 2]" 1
273 1 31 GLY HA2 1 33 HIS HE1 5.600 . 5.600 4.521 2.973 4.948 . 0 0 "[ . 1 . 2]" 1
274 1 31 GLY HA2 1 41 CYS HB2 5.600 . 5.600 4.417 4.152 4.820 . 0 0 "[ . 1 . 2]" 1
275 1 31 GLY HA2 1 41 CYS HB3 5.600 . 5.600 4.481 3.903 4.825 . 0 0 "[ . 1 . 2]" 1
276 1 31 GLY HA2 1 42 GLU HA 5.600 . 5.600 5.456 5.098 5.622 0.022 1 0 "[ . 1 . 2]" 1
277 1 31 GLY HA2 1 42 GLU QG 5.600 . 6.600 4.938 3.319 5.645 . 0 0 "[ . 1 . 2]" 1
278 1 31 GLY HA3 1 32 GLN QG 4.500 . 4.500 3.416 3.001 3.957 . 0 0 "[ . 1 . 2]" 1
279 1 31 GLY HA3 1 33 HIS HE1 5.600 . 5.600 5.345 4.152 5.652 0.052 12 0 "[ . 1 . 2]" 1
280 1 32 GLN H 1 33 HIS HB3 5.600 . 5.600 4.030 3.906 4.640 . 0 0 "[ . 1 . 2]" 1
281 1 32 GLN H 1 33 HIS HE1 5.600 . 5.600 4.943 4.410 5.388 . 0 0 "[ . 1 . 2]" 1
282 1 33 HIS H 1 33 HIS HD2 5.600 . 5.600 3.410 2.897 4.282 . 0 0 "[ . 1 . 2]" 1
283 1 33 HIS H 1 33 HIS HE1 5.600 . 5.600 4.655 3.873 4.951 . 0 0 "[ . 1 . 2]" 1
284 1 33 HIS H 1 34 PRO QD 5.600 . 6.600 4.393 4.373 4.416 . 0 0 "[ . 1 . 2]" 1
285 1 33 HIS HA 1 33 HIS HB3 3.000 . 3.000 2.394 2.334 2.420 . 0 0 "[ . 1 . 2]" 1
286 1 33 HIS HA 1 34 PRO HD2 4.500 . 4.500 2.616 2.345 3.041 . 0 0 "[ . 1 . 2]" 1
287 1 33 HIS HA 1 34 PRO HD3 4.500 . 4.500 2.345 1.942 2.555 . 0 0 "[ . 1 . 2]" 1
288 1 33 HIS HA 1 34 PRO QG 5.600 . 6.600 4.023 3.770 4.117 . 0 0 "[ . 1 . 2]" 1
289 1 33 HIS HA 1 37 CYS HB3 5.600 . 5.600 5.577 5.352 5.647 0.047 9 0 "[ . 1 . 2]" 1
290 1 33 HIS HB2 1 34 PRO HD2 4.500 . 4.500 1.948 1.844 2.274 . 0 0 "[ . 1 . 2]" 1
291 1 33 HIS HB2 1 34 PRO HD3 4.500 . 4.500 3.256 2.789 3.515 . 0 0 "[ . 1 . 2]" 1
292 1 33 HIS HB3 1 34 PRO QD 5.600 . 6.600 3.091 2.944 3.290 . 0 0 "[ . 1 . 2]" 1
293 1 33 HIS HD2 1 34 PRO QD 5.600 . 6.600 4.113 3.914 4.242 . 0 0 "[ . 1 . 2]" 1
294 1 33 HIS HD2 1 35 LYS HA 5.600 . 5.600 4.291 4.055 4.848 . 0 0 "[ . 1 . 2]" 1
295 1 33 HIS HD2 1 37 CYS H 5.600 . 5.600 3.679 2.923 4.201 . 0 0 "[ . 1 . 2]" 1
296 1 33 HIS HD2 1 37 CYS HA 5.600 . 5.600 4.879 3.874 5.498 . 0 0 "[ . 1 . 2]" 1
297 1 33 HIS HD2 1 37 CYS HB2 4.500 . 4.500 2.824 1.960 3.559 . 0 0 "[ . 1 . 2]" 1
298 1 33 HIS HD2 1 37 CYS HB3 5.600 . 5.600 3.673 2.569 4.225 . 0 0 "[ . 1 . 2]" 1
299 1 33 HIS HD2 1 38 ALA H 5.600 . 5.600 4.069 3.300 4.635 . 0 0 "[ . 1 . 2]" 1
300 1 33 HIS HD2 1 38 ALA HA 4.500 . 4.500 3.386 2.039 4.067 . 0 0 "[ . 1 . 2]" 1
301 1 33 HIS HD2 1 38 ALA MB 5.600 . 6.100 3.965 3.412 4.447 . 0 0 "[ . 1 . 2]" 1
302 1 33 HIS HD2 1 42 GLU HG2 5.600 . 5.600 4.418 3.160 5.618 0.018 15 0 "[ . 1 . 2]" 1
303 1 33 HIS HD2 1 42 GLU HG3 5.600 . 5.600 3.486 2.606 4.062 . 0 0 "[ . 1 . 2]" 1
304 1 33 HIS HE1 1 38 ALA MB 9.900 . 10.400 5.794 5.483 6.414 . 0 0 "[ . 1 . 2]" 1
305 1 33 HIS HE1 1 41 CYS HA 5.600 . 5.600 4.189 3.866 4.596 . 0 0 "[ . 1 . 2]" 1
306 1 33 HIS HE1 1 41 CYS HB2 5.600 . 5.600 1.931 1.890 2.022 . 0 0 "[ . 1 . 2]" 1
307 1 33 HIS HE1 1 41 CYS HB3 5.600 . 5.600 3.428 2.378 3.661 . 0 0 "[ . 1 . 2]" 1
308 1 33 HIS HE1 1 42 GLU HA 5.600 . 5.600 4.882 3.721 5.616 0.016 16 0 "[ . 1 . 2]" 1
309 1 33 HIS HE1 1 42 GLU HG2 5.600 . 5.600 4.593 2.909 5.608 0.008 14 0 "[ . 1 . 2]" 1
310 1 33 HIS HE1 1 42 GLU HG3 5.600 . 5.600 4.331 3.026 5.602 0.002 19 0 "[ . 1 . 2]" 1
311 1 34 PRO HA 1 35 LYS HA 5.600 . 5.600 4.312 4.303 4.326 . 0 0 "[ . 1 . 2]" 1
312 1 34 PRO QG 1 36 GLN QE 5.600 . 6.600 4.175 2.974 5.202 . 0 0 "[ . 1 . 2]" 1
313 1 35 LYS HA 1 37 CYS H 5.600 . 5.600 4.058 3.508 4.607 . 0 0 "[ . 1 . 2]" 1
314 1 35 LYS HA 1 38 ALA H 5.600 . 5.600 3.623 3.014 3.970 . 0 0 "[ . 1 . 2]" 1
315 1 35 LYS HA 1 38 ALA MB 3.600 . 4.100 2.355 2.023 2.835 . 0 0 "[ . 1 . 2]" 1
316 1 35 LYS HA 1 43 ASN HD22 5.600 . 5.600 5.618 5.600 5.638 0.038 13 0 "[ . 1 . 2]" 1
317 1 35 LYS QE 1 36 GLN QE 5.600 . 5.600 4.211 3.412 4.454 . 0 0 "[ . 1 . 2]" 1
318 1 35 LYS QE 1 38 ALA MB 5.600 . 6.100 4.137 2.939 4.540 . 0 0 "[ . 1 . 2]" 1
319 1 35 LYS QG 1 36 GLN HA 5.600 . 5.600 4.097 3.492 5.000 . 0 0 "[ . 1 . 2]" 1
320 1 36 GLN HA 1 38 ALA H 5.600 . 5.600 3.691 3.542 3.978 . 0 0 "[ . 1 . 2]" 1
321 1 36 GLN QB 1 39 TYR QE 5.600 . 6.600 4.203 3.643 4.737 . 0 0 "[ . 1 . 2]" 1
322 1 36 GLN QG 1 37 CYS HA 5.600 . 5.600 4.068 3.500 4.498 . 0 0 "[ . 1 . 2]" 1
323 1 36 GLN QG 1 38 ALA H 5.600 . 5.600 4.646 4.178 5.006 . 0 0 "[ . 1 . 2]" 1
324 1 37 CYS H 1 37 CYS HB2 3.600 . 3.600 2.370 2.280 2.503 . 0 0 "[ . 1 . 2]" 1
325 1 37 CYS H 1 38 ALA H 3.600 . 3.600 2.700 2.234 2.841 . 0 0 "[ . 1 . 2]" 1
326 1 37 CYS H 1 39 TYR QE 5.600 . 5.600 4.996 4.986 5.017 . 0 0 "[ . 1 . 2]" 1
327 1 37 CYS HA 1 38 ALA HA 5.600 . 5.600 4.730 4.677 4.893 . 0 0 "[ . 1 . 2]" 1
328 1 37 CYS HA 1 38 ALA MB 5.600 . 6.100 4.690 4.605 4.782 . 0 0 "[ . 1 . 2]" 1
329 1 37 CYS HA 1 39 TYR QE 5.600 . 5.600 3.207 2.879 4.038 . 0 0 "[ . 1 . 2]" 1
330 1 37 CYS HA 1 40 PHE H 5.600 . 5.600 3.794 3.415 4.118 . 0 0 "[ . 1 . 2]" 1
331 1 37 CYS HA 1 40 PHE QB 5.600 . 6.600 3.621 2.546 3.971 . 0 0 "[ . 1 . 2]" 1
332 1 37 CYS HA 1 40 PHE QD 5.600 . 5.600 4.937 4.156 5.027 . 0 0 "[ . 1 . 2]" 1
333 1 37 CYS HB3 1 38 ALA HA 5.600 . 5.600 4.747 4.637 4.836 . 0 0 "[ . 1 . 2]" 1
334 1 37 CYS HB3 1 40 PHE QD 5.600 . 5.600 4.706 4.039 5.000 . 0 0 "[ . 1 . 2]" 1
335 1 38 ALA H 1 39 TYR QD 5.600 . 5.600 3.862 3.638 4.353 . 0 0 "[ . 1 . 2]" 1
336 1 38 ALA HA 1 40 PHE H 5.600 . 5.600 3.589 3.356 3.950 . 0 0 "[ . 1 . 2]" 1
337 1 38 ALA HA 1 41 CYS H 5.600 . 5.600 3.886 3.520 4.428 . 0 0 "[ . 1 . 2]" 1
338 1 38 ALA HA 1 42 GLU H 5.600 . 5.600 4.416 3.339 4.736 . 0 0 "[ . 1 . 2]" 1
339 1 38 ALA HA 1 42 GLU HB2 5.600 . 5.600 2.033 1.817 4.215 . 0 0 "[ . 1 . 2]" 1
340 1 38 ALA HA 1 42 GLU HB3 5.600 . 5.600 3.208 2.443 4.930 . 0 0 "[ . 1 . 2]" 1
341 1 38 ALA HA 1 42 GLU HG2 5.600 . 5.600 3.587 2.551 4.467 . 0 0 "[ . 1 . 2]" 1
342 1 38 ALA HA 1 42 GLU HG3 5.600 . 5.600 2.458 1.949 3.405 . 0 0 "[ . 1 . 2]" 1
343 1 38 ALA MB 1 39 TYR HB2 9.900 . 10.400 5.399 5.026 5.520 . 0 0 "[ . 1 . 2]" 1
344 1 38 ALA MB 1 39 TYR HB3 5.600 . 6.100 4.264 3.888 4.405 . 0 0 "[ . 1 . 2]" 1
345 1 38 ALA MB 1 39 TYR QD 5.600 . 6.100 4.259 3.386 4.451 . 0 0 "[ . 1 . 2]" 1
346 1 39 TYR HA 1 42 GLU H 5.600 . 5.600 5.263 4.134 5.633 0.033 19 0 "[ . 1 . 2]" 1
347 1 39 TYR QD 1 40 PHE HA 5.600 . 5.600 3.081 2.843 3.321 . 0 0 "[ . 1 . 2]" 1
348 1 39 TYR QD 1 40 PHE HB2 5.600 . 5.600 3.441 3.045 3.816 . 0 0 "[ . 1 . 2]" 1
349 1 39 TYR QD 1 40 PHE HB3 5.600 . 5.600 4.831 4.478 4.999 . 0 0 "[ . 1 . 2]" 1
350 1 39 TYR QE 1 40 PHE HA 5.600 . 5.600 4.319 4.017 4.612 . 0 0 "[ . 1 . 2]" 1
351 1 39 TYR QE 1 40 PHE QB 5.600 . 6.600 3.327 2.875 3.776 . 0 0 "[ . 1 . 2]" 1
352 1 39 TYR QE 1 40 PHE QE 5.600 . 5.600 4.406 4.288 4.453 . 0 0 "[ . 1 . 2]" 1
353 1 40 PHE H 1 41 CYS H 4.500 . 4.500 2.667 2.517 3.013 . 0 0 "[ . 1 . 2]" 1
354 1 40 PHE H 1 41 CYS HA 5.600 . 5.600 4.919 4.764 5.373 . 0 0 "[ . 1 . 2]" 1
355 1 40 PHE H 1 42 GLU H 5.600 . 5.600 4.680 3.566 5.340 . 0 0 "[ . 1 . 2]" 1
356 1 40 PHE QD 1 41 CYS H 5.600 . 5.600 3.575 3.307 3.838 . 0 0 "[ . 1 . 2]" 1
357 1 40 PHE QD 1 41 CYS HA 5.600 . 5.600 3.949 3.598 4.478 . 0 0 "[ . 1 . 2]" 1
358 1 41 CYS H 1 42 GLU H 4.500 . 4.500 3.486 2.035 3.839 . 0 0 "[ . 1 . 2]" 1
359 1 41 CYS HA 1 45 LEU QB 4.500 . 4.500 3.712 2.822 4.028 . 0 0 "[ . 1 . 2]" 1
360 1 42 GLU H 1 45 LEU QB 5.600 . 5.600 3.344 1.978 5.039 . 0 0 "[ . 1 . 2]" 1
361 1 42 GLU HA 1 42 GLU HG2 3.600 . 3.600 2.323 2.016 3.656 0.056 16 0 "[ . 1 . 2]" 1
362 1 42 GLU HA 1 42 GLU HG3 3.600 . 3.600 3.191 2.376 3.669 0.069 16 0 "[ . 1 . 2]" 1
363 1 43 ASN HD21 1 44 LYS QG 5.600 . 6.600 4.654 2.290 5.809 . 0 0 "[ . 1 . 2]" 1
364 1 44 LYS H 1 44 LYS QD 5.600 . 5.600 4.326 3.791 5.036 . 0 0 "[ . 1 . 2]" 1
365 1 44 LYS HA 1 45 LEU MD2 5.600 . 6.100 4.414 2.613 4.930 . 0 0 "[ . 1 . 2]" 1
366 1 44 LYS QE 1 45 LEU QB 5.600 . 5.600 4.162 3.151 4.473 . 0 0 "[ . 1 . 2]" 1
367 1 46 ARG HA 1 46 ARG QG 3.000 . 3.000 2.247 2.025 2.607 . 0 0 "[ . 1 . 2]" 1
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