NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
380126 |
1ic9   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1ic9
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 336
_Distance_constraint_stats_list.Viol_count 678
_Distance_constraint_stats_list.Viol_total 2333.802
_Distance_constraint_stats_list.Viol_max 0.538
_Distance_constraint_stats_list.Viol_rms 0.0402
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0077
_Distance_constraint_stats_list.Viol_average_violations_only 0.1147
_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 SER 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 2 LYS 0.061 0.033 8 0 "[ . 1 . 2 . 3]"
1 3 TYR 4.992 0.157 20 0 "[ . 1 . 2 . 3]"
1 4 GLU 5.134 0.233 8 0 "[ . 1 . 2 . 3]"
1 5 TYR 6.809 0.233 8 0 "[ . 1 . 2 . 3]"
1 6 THR 8.771 0.370 2 0 "[ . 1 . 2 . 3]"
1 7 ILE 8.270 0.370 2 0 "[ . 1 . 2 . 3]"
1 8 DPR 3.633 0.154 5 0 "[ . 1 . 2 . 3]"
1 9 SER 0.290 0.040 13 0 "[ . 1 . 2 . 3]"
1 10 TYR 3.923 0.154 5 0 "[ . 1 . 2 . 3]"
1 11 THR 6.156 0.241 12 0 "[ . 1 . 2 . 3]"
1 12 PHE 1.653 0.125 20 0 "[ . 1 . 2 . 3]"
1 13 ARG 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 14 GLY 0.563 0.082 7 0 "[ . 1 . 2 . 3]"
1 15 PRO 3.023 0.148 5 0 "[ . 1 . 2 . 3]"
1 16 GLY 3.050 0.148 5 0 "[ . 1 . 2 . 3]"
1 17 CYS 0.009 0.006 28 0 "[ . 1 . 2 . 3]"
1 18 PRO 0.057 0.016 4 0 "[ . 1 . 2 . 3]"
1 19 THR 2.775 0.168 24 0 "[ . 1 . 2 . 3]"
1 20 LEU 1.946 0.127 8 0 "[ . 1 . 2 . 3]"
1 21 LYS 5.717 0.358 17 0 "[ . 1 . 2 . 3]"
1 22 PRO 0.894 0.056 5 0 "[ . 1 . 2 . 3]"
1 23 DAL 0.337 0.026 27 0 "[ . 1 . 2 . 3]"
1 24 ILE 4.165 0.131 3 0 "[ . 1 . 2 . 3]"
1 25 THR 20.682 0.538 16 12 "[ **- * *1 * *+ ** * .* 3]"
1 26 VAL 20.689 0.538 16 12 "[ **- * *1 * *+ ** * .* 3]"
1 27 ARG 5.919 0.210 6 0 "[ . 1 . 2 . 3]"
1 28 CYS 4.196 0.210 6 0 "[ . 1 . 2 . 3]"
1 29 GLU 3.011 0.157 20 0 "[ . 1 . 2 . 3]"
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 SER HA 1 2 LYS H 2.500 . 2.500 2.170 2.146 2.231 . 0 0 "[ . 1 . 2 . 3]" 1
2 1 1 SER QB 1 2 LYS H 4.225 . 4.225 3.380 3.091 3.874 . 0 0 "[ . 1 . 2 . 3]" 1
3 1 1 SER QB 1 16 GLY H 5.000 . 6.000 5.188 4.782 5.409 . 0 0 "[ . 1 . 2 . 3]" 1
4 1 1 SER QB 1 17 CYS QB 5.935 . 5.935 3.914 2.517 4.641 . 0 0 "[ . 1 . 2 . 3]" 1
5 1 2 LYS H 1 2 LYS QB 3.500 . 4.500 2.803 2.202 3.400 . 0 0 "[ . 1 . 2 . 3]" 1
6 1 2 LYS H 1 2 LYS QG 3.500 . 4.500 3.427 2.403 4.202 . 0 0 "[ . 1 . 2 . 3]" 1
7 1 2 LYS HA 1 3 TYR H 2.500 . 2.500 2.240 2.118 2.533 0.033 8 0 "[ . 1 . 2 . 3]" 1
8 1 2 LYS HA 1 3 TYR QD 5.000 . 7.000 3.423 3.075 4.710 . 0 0 "[ . 1 . 2 . 3]" 1
9 1 2 LYS HA 1 16 GLY H 3.500 . 3.500 2.927 2.486 3.528 0.028 25 0 "[ . 1 . 2 . 3]" 1
10 1 2 LYS QB 1 2 LYS QD 2.500 . 4.500 2.479 2.239 2.778 . 0 0 "[ . 1 . 2 . 3]" 1
11 1 2 LYS QB 1 3 TYR QD 5.000 . 8.000 4.456 3.468 5.159 . 0 0 "[ . 1 . 2 . 3]" 1
12 1 2 LYS QB 1 15 PRO HA 3.500 . 4.500 3.579 3.035 3.827 . 0 0 "[ . 1 . 2 . 3]" 1
13 1 2 LYS QD 1 4 GLU QG 3.500 . 5.500 4.385 4.087 4.472 . 0 0 "[ . 1 . 2 . 3]" 1
14 1 3 TYR H 1 3 TYR QD 3.500 . 5.500 1.923 1.686 3.149 0.114 24 0 "[ . 1 . 2 . 3]" 1
15 1 3 TYR H 1 3 TYR QE 5.000 . 7.000 4.097 3.926 4.620 . 0 0 "[ . 1 . 2 . 3]" 1
16 1 3 TYR H 1 5 TYR QB 5.000 . 6.000 5.280 5.197 5.330 . 0 0 "[ . 1 . 2 . 3]" 1
17 1 3 TYR H 1 5 TYR QD 5.000 . 7.000 5.359 4.628 6.189 . 0 0 "[ . 1 . 2 . 3]" 1
18 1 3 TYR H 1 14 GLY H 3.500 . 3.500 3.411 2.985 3.582 0.082 7 0 "[ . 1 . 2 . 3]" 1
19 1 3 TYR H 1 15 PRO HA 5.000 . 5.000 4.424 3.826 4.886 . 0 0 "[ . 1 . 2 . 3]" 1
20 1 3 TYR H 1 16 GLY H 5.000 . 5.000 3.154 2.777 3.789 . 0 0 "[ . 1 . 2 . 3]" 1
21 1 3 TYR H 1 29 GLU HA 5.000 . 5.000 5.100 5.056 5.157 0.157 20 0 "[ . 1 . 2 . 3]" 1
22 1 3 TYR HA 1 4 GLU H 2.500 . 2.500 2.187 2.137 2.261 . 0 0 "[ . 1 . 2 . 3]" 1
23 1 3 TYR HA 1 28 CYS HA 2.500 . 2.500 2.406 2.190 2.575 0.075 12 0 "[ . 1 . 2 . 3]" 1
24 1 3 TYR QB 1 4 GLU H 4.227 . 4.227 3.094 2.827 3.425 . 0 0 "[ . 1 . 2 . 3]" 1
25 1 3 TYR QB 1 5 TYR QD 6.946 . 6.946 3.955 3.253 4.517 . 0 0 "[ . 1 . 2 . 3]" 1
26 1 3 TYR QB 1 17 CYS HA 2.914 . 2.914 2.324 2.158 2.524 . 0 0 "[ . 1 . 2 . 3]" 1
27 1 3 TYR QB 1 18 PRO QD 2.500 . 4.500 3.155 2.713 3.583 . 0 0 "[ . 1 . 2 . 3]" 1
28 1 3 TYR QB 1 26 VAL QG 5.134 . 5.134 2.507 2.146 2.866 . 0 0 "[ . 1 . 2 . 3]" 1
29 1 3 TYR QB 1 28 CYS HA 5.000 . 6.000 3.057 2.709 3.665 . 0 0 "[ . 1 . 2 . 3]" 1
30 1 3 TYR QD 1 4 GLU H 3.500 . 5.500 4.632 4.049 4.817 . 0 0 "[ . 1 . 2 . 3]" 1
31 1 3 TYR QD 1 4 GLU HA 3.500 . 5.500 4.933 3.570 5.285 . 0 0 "[ . 1 . 2 . 3]" 1
32 1 3 TYR QD 1 4 GLU QB 5.000 . 8.000 5.739 5.116 5.996 . 0 0 "[ . 1 . 2 . 3]" 1
33 1 3 TYR QD 1 4 GLU QG 5.000 . 8.000 6.504 5.507 6.676 . 0 0 "[ . 1 . 2 . 3]" 1
34 1 3 TYR QD 1 5 TYR H 3.500 . 5.500 4.437 2.701 4.692 . 0 0 "[ . 1 . 2 . 3]" 1
35 1 3 TYR QD 1 5 TYR QB 3.500 . 6.500 2.704 2.163 3.387 . 0 0 "[ . 1 . 2 . 3]" 1
36 1 3 TYR QD 1 5 TYR QE 3.500 . 7.500 3.987 3.459 4.288 . 0 0 "[ . 1 . 2 . 3]" 1
37 1 3 TYR QD 1 12 PHE QB 5.000 . 8.000 5.280 4.073 5.674 . 0 0 "[ . 1 . 2 . 3]" 1
38 1 3 TYR QD 1 13 ARG HA 5.000 . 7.000 4.191 2.848 5.034 . 0 0 "[ . 1 . 2 . 3]" 1
39 1 3 TYR QD 1 15 PRO HA 5.000 . 7.000 4.587 3.925 5.922 . 0 0 "[ . 1 . 2 . 3]" 1
40 1 3 TYR QD 1 16 GLY H 5.000 . 7.000 2.650 1.844 3.632 . 0 0 "[ . 1 . 2 . 3]" 1
41 1 3 TYR QD 1 17 CYS HA 3.500 . 5.500 3.429 2.213 3.876 . 0 0 "[ . 1 . 2 . 3]" 1
42 1 3 TYR QD 1 18 PRO QD 5.422 . 5.422 2.429 2.110 2.923 . 0 0 "[ . 1 . 2 . 3]" 1
43 1 3 TYR QD 1 26 VAL QG 7.118 . 7.118 2.958 2.083 4.378 . 0 0 "[ . 1 . 2 . 3]" 1
44 1 3 TYR QE 1 4 GLU HA 5.000 . 7.000 6.307 5.380 6.517 . 0 0 "[ . 1 . 2 . 3]" 1
45 1 3 TYR QE 1 5 TYR H 5.000 . 7.000 5.539 4.434 5.901 . 0 0 "[ . 1 . 2 . 3]" 1
46 1 3 TYR QE 1 5 TYR QD 3.500 . 7.500 3.550 2.614 4.001 . 0 0 "[ . 1 . 2 . 3]" 1
47 1 3 TYR QE 1 5 TYR QE 2.500 . 6.500 3.093 2.550 3.289 . 0 0 "[ . 1 . 2 . 3]" 1
48 1 3 TYR QE 1 12 PHE QB 6.234 . 6.234 4.630 3.076 4.975 . 0 0 "[ . 1 . 2 . 3]" 1
49 1 3 TYR QE 1 12 PHE QD 5.000 . 9.000 5.826 5.109 6.536 . 0 0 "[ . 1 . 2 . 3]" 1
50 1 3 TYR QE 1 13 ARG H 5.000 . 7.000 5.998 4.050 6.560 . 0 0 "[ . 1 . 2 . 3]" 1
51 1 3 TYR QE 1 13 ARG HA 5.000 . 7.000 4.763 3.290 5.535 . 0 0 "[ . 1 . 2 . 3]" 1
52 1 3 TYR QE 1 14 GLY QA 6.232 . 6.232 2.521 2.243 3.100 . 0 0 "[ . 1 . 2 . 3]" 1
53 1 3 TYR QE 1 15 PRO HA 5.000 . 7.000 5.015 4.316 5.861 . 0 0 "[ . 1 . 2 . 3]" 1
54 1 3 TYR QE 1 15 PRO QD 5.000 . 8.000 3.179 2.699 3.658 . 0 0 "[ . 1 . 2 . 3]" 1
55 1 3 TYR QE 1 18 PRO QD 5.000 . 8.000 2.818 2.340 3.272 . 0 0 "[ . 1 . 2 . 3]" 1
56 1 3 TYR QE 1 26 VAL QG 5.000 . 9.400 4.550 3.560 5.613 . 0 0 "[ . 1 . 2 . 3]" 1
57 1 4 GLU H 1 4 GLU QB 3.500 . 4.500 2.686 2.574 3.128 . 0 0 "[ . 1 . 2 . 3]" 1
58 1 4 GLU H 1 4 GLU QG 3.500 . 4.500 4.020 2.649 4.086 . 0 0 "[ . 1 . 2 . 3]" 1
59 1 4 GLU H 1 5 TYR H 3.500 . 3.500 3.636 3.575 3.733 0.233 8 0 "[ . 1 . 2 . 3]" 1
60 1 4 GLU H 1 5 TYR QD 5.000 . 7.000 5.019 4.280 5.470 . 0 0 "[ . 1 . 2 . 3]" 1
61 1 4 GLU H 1 26 VAL QG 5.792 . 5.792 3.917 3.715 4.115 . 0 0 "[ . 1 . 2 . 3]" 1
62 1 4 GLU H 1 27 ARG H 2.500 . 2.500 2.519 2.363 2.598 0.098 6 0 "[ . 1 . 2 . 3]" 1
63 1 4 GLU HA 1 4 GLU QG 3.500 . 4.500 2.518 2.448 3.414 . 0 0 "[ . 1 . 2 . 3]" 1
64 1 4 GLU HA 1 5 TYR H 2.500 . 2.500 2.116 2.034 2.213 . 0 0 "[ . 1 . 2 . 3]" 1
65 1 4 GLU HA 1 5 TYR QD 5.000 . 7.000 4.026 3.305 4.597 . 0 0 "[ . 1 . 2 . 3]" 1
66 1 4 GLU HA 1 13 ARG HA 3.500 . 3.500 3.021 2.674 3.417 . 0 0 "[ . 1 . 2 . 3]" 1
67 1 4 GLU HA 1 13 ARG QB 3.500 . 4.500 3.937 3.802 3.990 . 0 0 "[ . 1 . 2 . 3]" 1
68 1 4 GLU QB 1 5 TYR H 3.500 . 4.500 3.954 3.846 4.003 . 0 0 "[ . 1 . 2 . 3]" 1
69 1 4 GLU QB 1 5 TYR HA 5.000 . 6.000 4.886 4.856 5.080 . 0 0 "[ . 1 . 2 . 3]" 1
70 1 4 GLU QB 1 11 THR MG 3.500 . 5.500 4.147 3.243 4.225 . 0 0 "[ . 1 . 2 . 3]" 1
71 1 4 GLU QB 1 13 ARG QD 5.000 . 7.000 3.761 3.238 4.486 . 0 0 "[ . 1 . 2 . 3]" 1
72 1 4 GLU QB 1 13 ARG HE 5.000 . 6.000 3.801 2.099 4.487 . 0 0 "[ . 1 . 2 . 3]" 1
73 1 4 GLU QG 1 5 TYR HA 3.500 . 4.500 4.266 4.238 4.347 . 0 0 "[ . 1 . 2 . 3]" 1
74 1 4 GLU QG 1 11 THR MG 3.500 . 5.500 2.467 2.246 3.913 . 0 0 "[ . 1 . 2 . 3]" 1
75 1 4 GLU QG 1 13 ARG QD 5.000 . 7.000 3.716 3.370 5.215 . 0 0 "[ . 1 . 2 . 3]" 1
76 1 4 GLU QG 1 13 ARG HE 3.500 . 4.500 2.392 1.857 3.969 . 0 0 "[ . 1 . 2 . 3]" 1
77 1 5 TYR H 1 5 TYR QD 3.500 . 5.500 2.439 2.002 2.761 . 0 0 "[ . 1 . 2 . 3]" 1
78 1 5 TYR H 1 12 PHE H 3.500 . 3.500 3.533 3.322 3.625 0.125 20 0 "[ . 1 . 2 . 3]" 1
79 1 5 TYR H 1 12 PHE QB 5.000 . 6.000 4.299 3.803 4.976 . 0 0 "[ . 1 . 2 . 3]" 1
80 1 5 TYR H 1 13 ARG HA 5.000 . 5.000 3.559 3.158 3.863 . 0 0 "[ . 1 . 2 . 3]" 1
81 1 5 TYR HA 1 5 TYR QB 2.344 . 2.344 2.147 2.093 2.217 . 0 0 "[ . 1 . 2 . 3]" 1
82 1 5 TYR HA 1 5 TYR QD 3.500 . 5.500 3.845 3.780 3.881 . 0 0 "[ . 1 . 2 . 3]" 1
83 1 5 TYR HA 1 5 TYR QE 5.000 . 7.000 5.779 5.728 5.823 . 0 0 "[ . 1 . 2 . 3]" 1
84 1 5 TYR HA 1 6 THR H 2.500 . 2.500 2.114 2.065 2.155 . 0 0 "[ . 1 . 2 . 3]" 1
85 1 5 TYR HA 1 24 ILE MG 5.000 . 6.000 3.243 2.955 3.471 . 0 0 "[ . 1 . 2 . 3]" 1
86 1 5 TYR HA 1 26 VAL HA 3.500 . 3.500 2.255 2.122 2.419 . 0 0 "[ . 1 . 2 . 3]" 1
87 1 5 TYR HA 1 26 VAL QG 5.000 . 7.400 3.266 3.076 3.511 . 0 0 "[ . 1 . 2 . 3]" 1
88 1 5 TYR HA 1 27 ARG H 3.500 . 3.500 3.509 3.163 3.651 0.151 6 0 "[ . 1 . 2 . 3]" 1
89 1 5 TYR QB 1 6 THR H 4.227 . 4.227 3.798 3.737 3.842 . 0 0 "[ . 1 . 2 . 3]" 1
90 1 5 TYR QB 1 24 ILE MG 5.231 . 5.231 2.835 2.644 3.061 . 0 0 "[ . 1 . 2 . 3]" 1
91 1 5 TYR QB 1 26 VAL HA 2.914 . 2.914 2.580 2.312 2.737 . 0 0 "[ . 1 . 2 . 3]" 1
92 1 5 TYR QB 1 26 VAL QG 5.638 . 5.638 1.998 1.937 2.107 . 0 0 "[ . 1 . 2 . 3]" 1
93 1 5 TYR QD 1 6 THR H 3.500 . 5.500 4.882 4.777 4.978 . 0 0 "[ . 1 . 2 . 3]" 1
94 1 5 TYR QD 1 6 THR HA 5.000 . 7.000 5.253 5.072 5.391 . 0 0 "[ . 1 . 2 . 3]" 1
95 1 5 TYR QD 1 7 ILE HB 5.000 . 7.000 6.130 5.777 6.544 . 0 0 "[ . 1 . 2 . 3]" 1
96 1 5 TYR QD 1 7 ILE MD 3.500 . 6.500 2.283 2.034 2.831 . 0 0 "[ . 1 . 2 . 3]" 1
97 1 5 TYR QD 1 7 ILE QG 6.234 . 6.234 3.935 3.475 4.465 . 0 0 "[ . 1 . 2 . 3]" 1
98 1 5 TYR QD 1 7 ILE MG 5.000 . 8.000 5.171 5.049 5.333 . 0 0 "[ . 1 . 2 . 3]" 1
99 1 5 TYR QD 1 12 PHE QB 6.946 . 6.946 2.921 2.232 3.709 . 0 0 "[ . 1 . 2 . 3]" 1
100 1 5 TYR QD 1 12 PHE QD 3.500 . 7.500 3.938 3.113 4.699 . 0 0 "[ . 1 . 2 . 3]" 1
101 1 5 TYR QD 1 12 PHE QE 5.000 . 9.000 5.252 4.299 5.891 . 0 0 "[ . 1 . 2 . 3]" 1
102 1 5 TYR QD 1 20 LEU QD 7.839 . 7.839 2.074 1.919 2.516 . 0 0 "[ . 1 . 2 . 3]" 1
103 1 5 TYR QD 1 24 ILE MD 5.000 . 8.000 3.518 2.987 3.900 . 0 0 "[ . 1 . 2 . 3]" 1
104 1 5 TYR QD 1 24 ILE MG 3.500 . 6.500 2.558 2.184 2.887 . 0 0 "[ . 1 . 2 . 3]" 1
105 1 5 TYR QD 1 26 VAL HA 5.000 . 7.000 4.682 4.229 4.888 . 0 0 "[ . 1 . 2 . 3]" 1
106 1 5 TYR QD 1 26 VAL HB 5.000 . 7.000 4.827 2.906 6.271 . 0 0 "[ . 1 . 2 . 3]" 1
107 1 5 TYR QD 1 26 VAL QG 6.308 . 6.308 3.092 2.502 3.588 . 0 0 "[ . 1 . 2 . 3]" 1
108 1 5 TYR QE 1 7 ILE HB 5.000 . 7.000 6.097 5.741 6.473 . 0 0 "[ . 1 . 2 . 3]" 1
109 1 5 TYR QE 1 7 ILE MD 3.500 . 6.500 2.343 2.140 2.769 . 0 0 "[ . 1 . 2 . 3]" 1
110 1 5 TYR QE 1 7 ILE QG 6.234 . 6.234 3.713 3.297 4.196 . 0 0 "[ . 1 . 2 . 3]" 1
111 1 5 TYR QE 1 7 ILE MG 5.000 . 8.000 5.165 5.007 5.263 . 0 0 "[ . 1 . 2 . 3]" 1
112 1 5 TYR QE 1 12 PHE H 5.000 . 7.000 4.890 4.394 5.176 . 0 0 "[ . 1 . 2 . 3]" 1
113 1 5 TYR QE 1 12 PHE QB 6.946 . 6.946 2.285 2.136 2.501 . 0 0 "[ . 1 . 2 . 3]" 1
114 1 5 TYR QE 1 12 PHE QD 3.500 . 7.500 3.418 2.689 4.160 . 0 0 "[ . 1 . 2 . 3]" 1
115 1 5 TYR QE 1 12 PHE QE 5.000 . 9.000 4.402 3.277 5.191 . 0 0 "[ . 1 . 2 . 3]" 1
116 1 5 TYR QE 1 18 PRO QG 5.000 . 8.000 4.498 3.139 5.119 . 0 0 "[ . 1 . 2 . 3]" 1
117 1 5 TYR QE 1 20 LEU QD 7.839 . 7.839 2.530 2.035 3.303 . 0 0 "[ . 1 . 2 . 3]" 1
118 1 5 TYR QE 1 24 ILE MD 5.000 . 8.000 4.173 3.296 4.773 . 0 0 "[ . 1 . 2 . 3]" 1
119 1 5 TYR QE 1 24 ILE MG 5.000 . 8.000 4.230 3.653 4.560 . 0 0 "[ . 1 . 2 . 3]" 1
120 1 5 TYR QE 1 26 VAL QG 5.000 . 9.400 4.587 3.912 5.039 . 0 0 "[ . 1 . 2 . 3]" 1
121 1 6 THR H 1 6 THR HB 3.500 . 3.500 3.350 2.833 3.651 0.151 11 0 "[ . 1 . 2 . 3]" 1
122 1 6 THR H 1 24 ILE MG 5.000 . 6.000 3.382 3.125 3.653 . 0 0 "[ . 1 . 2 . 3]" 1
123 1 6 THR H 1 26 VAL HA 5.000 . 5.000 3.885 3.714 4.104 . 0 0 "[ . 1 . 2 . 3]" 1
124 1 6 THR HA 1 6 THR MG 3.500 . 4.500 2.411 2.342 2.503 . 0 0 "[ . 1 . 2 . 3]" 1
125 1 6 THR HA 1 7 ILE H 2.500 . 2.500 2.077 2.024 2.123 . 0 0 "[ . 1 . 2 . 3]" 1
126 1 6 THR HA 1 11 THR HA 2.500 . 2.500 2.058 2.003 2.093 . 0 0 "[ . 1 . 2 . 3]" 1
127 1 6 THR HA 1 11 THR HB 5.000 . 5.000 5.068 4.973 5.120 0.120 13 0 "[ . 1 . 2 . 3]" 1
128 1 6 THR HA 1 11 THR MG 5.000 . 6.000 3.609 3.444 3.727 . 0 0 "[ . 1 . 2 . 3]" 1
129 1 6 THR HA 1 12 PHE H 3.500 . 3.500 3.266 2.853 3.550 0.050 27 0 "[ . 1 . 2 . 3]" 1
130 1 6 THR HA 1 12 PHE QD 3.500 . 5.500 4.104 3.121 5.323 . 0 0 "[ . 1 . 2 . 3]" 1
131 1 6 THR HB 1 7 ILE H 3.500 . 3.500 3.613 3.381 3.870 0.370 2 0 "[ . 1 . 2 . 3]" 1
132 1 6 THR HB 1 11 THR HA 5.000 . 5.000 4.239 4.144 4.392 . 0 0 "[ . 1 . 2 . 3]" 1
133 1 6 THR HB 1 11 THR MG 5.000 . 6.000 4.633 4.219 4.824 . 0 0 "[ . 1 . 2 . 3]" 1
134 1 6 THR MG 1 7 ILE H 3.500 . 4.500 3.361 2.763 3.722 . 0 0 "[ . 1 . 2 . 3]" 1
135 1 6 THR MG 1 9 SER HA 5.000 . 6.000 2.790 2.464 2.984 . 0 0 "[ . 1 . 2 . 3]" 1
136 1 6 THR MG 1 9 SER QB 3.500 . 5.500 3.946 3.867 4.140 . 0 0 "[ . 1 . 2 . 3]" 1
137 1 6 THR MG 1 10 TYR H 3.500 . 4.500 3.293 2.644 3.591 . 0 0 "[ . 1 . 2 . 3]" 1
138 1 6 THR MG 1 11 THR HA 3.500 . 4.500 2.361 2.233 2.674 . 0 0 "[ . 1 . 2 . 3]" 1
139 1 6 THR MG 1 11 THR HB 5.000 . 6.000 3.734 3.610 4.006 . 0 0 "[ . 1 . 2 . 3]" 1
140 1 7 ILE H 1 7 ILE MD 3.500 . 4.500 3.396 2.980 3.603 . 0 0 "[ . 1 . 2 . 3]" 1
141 1 7 ILE H 1 7 ILE QG 3.389 . 3.389 2.565 2.382 2.690 . 0 0 "[ . 1 . 2 . 3]" 1
142 1 7 ILE H 1 7 ILE MG 3.500 . 4.500 4.051 4.014 4.086 . 0 0 "[ . 1 . 2 . 3]" 1
143 1 7 ILE H 1 10 TYR H 3.500 . 3.500 3.166 2.954 3.390 . 0 0 "[ . 1 . 2 . 3]" 1
144 1 7 ILE H 1 10 TYR QB 5.000 . 6.000 3.177 2.931 3.375 . 0 0 "[ . 1 . 2 . 3]" 1
145 1 7 ILE H 1 11 THR HA 3.500 . 3.500 3.637 3.525 3.741 0.241 12 0 "[ . 1 . 2 . 3]" 1
146 1 7 ILE H 1 12 PHE QD 5.000 . 7.000 3.891 2.870 4.818 . 0 0 "[ . 1 . 2 . 3]" 1
147 1 7 ILE H 1 12 PHE QE 3.500 . 5.500 3.974 3.202 5.121 . 0 0 "[ . 1 . 2 . 3]" 1
148 1 7 ILE HA 1 7 ILE MD 3.500 . 4.500 2.626 2.552 2.689 . 0 0 "[ . 1 . 2 . 3]" 1
149 1 7 ILE HA 1 7 ILE QG 3.389 . 3.389 3.200 3.149 3.275 . 0 0 "[ . 1 . 2 . 3]" 1
150 1 7 ILE HA 1 7 ILE MG 2.500 . 3.500 2.359 2.315 2.407 . 0 0 "[ . 1 . 2 . 3]" 1
151 1 7 ILE HA 1 8 DPR HB2 5.000 . 6.000 4.908 4.874 4.989 . 0 0 "[ . 1 . 2 . 3]" 1
152 1 7 ILE HA 1 8 DPR HD2 2.324 . 2.324 2.223 2.152 2.241 . 0 0 "[ . 1 . 2 . 3]" 1
153 1 7 ILE HA 1 8 DPR HG2 5.000 . 6.000 4.237 4.129 4.250 . 0 0 "[ . 1 . 2 . 3]" 1
154 1 7 ILE HA 1 24 ILE MD 5.000 . 6.000 3.935 3.724 4.130 . 0 0 "[ . 1 . 2 . 3]" 1
155 1 7 ILE HA 1 24 ILE MG 5.000 . 6.000 2.469 2.213 2.666 . 0 0 "[ . 1 . 2 . 3]" 1
156 1 7 ILE HB 1 7 ILE MD 3.500 . 4.500 3.319 3.292 3.341 . 0 0 "[ . 1 . 2 . 3]" 1
157 1 7 ILE HB 1 10 TYR QB 3.500 . 4.500 3.022 2.756 3.276 . 0 0 "[ . 1 . 2 . 3]" 1
158 1 7 ILE HB 1 10 TYR QD 5.000 . 7.000 4.507 3.442 4.886 . 0 0 "[ . 1 . 2 . 3]" 1
159 1 7 ILE HB 1 12 PHE QD 5.000 . 7.000 4.601 3.625 5.442 . 0 0 "[ . 1 . 2 . 3]" 1
160 1 7 ILE HB 1 12 PHE QE 3.500 . 5.500 3.124 2.238 3.882 . 0 0 "[ . 1 . 2 . 3]" 1
161 1 7 ILE HB 1 12 PHE HZ 5.000 . 5.000 4.352 4.000 4.754 . 0 0 "[ . 1 . 2 . 3]" 1
162 1 7 ILE MD 1 8 DPR HD2 5.222 . 5.222 3.952 3.903 4.014 . 0 0 "[ . 1 . 2 . 3]" 1
163 1 7 ILE MD 1 10 TYR QB 5.000 . 7.000 5.125 5.001 5.197 . 0 0 "[ . 1 . 2 . 3]" 1
164 1 7 ILE MD 1 12 PHE QD 5.000 . 8.000 3.458 2.461 3.917 . 0 0 "[ . 1 . 2 . 3]" 1
165 1 7 ILE MD 1 12 PHE QE 5.000 . 8.000 3.479 3.039 4.050 . 0 0 "[ . 1 . 2 . 3]" 1
166 1 7 ILE MD 1 12 PHE HZ 5.000 . 6.000 5.060 5.002 5.105 . 0 0 "[ . 1 . 2 . 3]" 1
167 1 7 ILE MD 1 24 ILE MD 2.500 . 4.500 2.133 2.039 2.483 . 0 0 "[ . 1 . 2 . 3]" 1
168 1 7 ILE MD 1 24 ILE MG 2.500 . 4.500 1.980 1.954 2.049 . 0 0 "[ . 1 . 2 . 3]" 1
169 1 7 ILE QG 1 12 PHE QD 6.945 . 6.945 2.741 2.259 3.383 . 0 0 "[ . 1 . 2 . 3]" 1
170 1 7 ILE QG 1 12 PHE QE 6.945 . 6.945 2.139 1.998 2.412 . 0 0 "[ . 1 . 2 . 3]" 1
171 1 7 ILE QG 1 24 ILE MD 5.000 . 7.000 4.024 3.941 4.227 . 0 0 "[ . 1 . 2 . 3]" 1
172 1 7 ILE QG 1 24 ILE MG 5.000 . 7.000 3.648 3.510 3.862 . 0 0 "[ . 1 . 2 . 3]" 1
173 1 7 ILE MG 1 8 DPR HA 5.000 . 6.000 4.076 3.866 4.292 . 0 0 "[ . 1 . 2 . 3]" 1
174 1 7 ILE MG 1 8 DPR HD2 5.222 . 5.222 2.659 2.551 2.738 . 0 0 "[ . 1 . 2 . 3]" 1
175 1 7 ILE MG 1 10 TYR QD 5.000 . 8.000 5.584 4.592 5.946 . 0 0 "[ . 1 . 2 . 3]" 1
176 1 7 ILE MG 1 12 PHE QE 5.000 . 8.000 4.060 3.666 4.480 . 0 0 "[ . 1 . 2 . 3]" 1
177 1 7 ILE MG 1 24 ILE MD 2.500 . 4.500 2.835 2.786 2.871 . 0 0 "[ . 1 . 2 . 3]" 1
178 1 7 ILE MG 1 24 ILE MG 3.500 . 5.500 3.501 3.455 3.560 . 0 0 "[ . 1 . 2 . 3]" 1
179 1 8 DPR HA 1 8 DPR HB2 2.891 . 2.891 2.190 2.179 2.280 . 0 0 "[ . 1 . 2 . 3]" 1
180 1 8 DPR HA 1 8 DPR HD2 3.500 . 4.500 3.453 3.385 3.510 . 0 0 "[ . 1 . 2 . 3]" 1
181 1 8 DPR HA 1 8 DPR HG2 4.910 . 4.910 3.577 3.027 3.611 . 0 0 "[ . 1 . 2 . 3]" 1
182 1 8 DPR HA 1 9 SER H 2.500 . 2.500 2.186 2.143 2.203 . 0 0 "[ . 1 . 2 . 3]" 1
183 1 8 DPR HA 1 10 TYR H 3.500 . 3.500 3.621 3.574 3.654 0.154 5 0 "[ . 1 . 2 . 3]" 1
184 1 8 DPR HB2 1 8 DPR HD2 4.480 . 4.480 2.854 2.804 2.902 . 0 0 "[ . 1 . 2 . 3]" 1
185 1 8 DPR HB2 1 9 SER H 4.211 . 4.211 3.846 3.806 3.865 . 0 0 "[ . 1 . 2 . 3]" 1
186 1 8 DPR HD2 1 8 DPR HG2 3.001 . 3.001 2.051 2.040 2.070 . 0 0 "[ . 1 . 2 . 3]" 1
187 1 9 SER H 1 9 SER QB 3.500 . 4.500 3.109 2.772 3.335 . 0 0 "[ . 1 . 2 . 3]" 1
188 1 9 SER H 1 10 TYR H 3.500 . 3.500 1.808 1.760 2.003 0.040 13 0 "[ . 1 . 2 . 3]" 1
189 1 9 SER H 1 10 TYR QD 3.500 . 5.500 5.217 5.100 5.397 . 0 0 "[ . 1 . 2 . 3]" 1
190 1 9 SER HA 1 9 SER QB 2.500 . 3.500 2.286 2.196 2.414 . 0 0 "[ . 1 . 2 . 3]" 1
191 1 9 SER HA 1 10 TYR H 3.500 . 3.500 3.217 2.960 3.346 . 0 0 "[ . 1 . 2 . 3]" 1
192 1 9 SER QB 1 10 TYR H 5.000 . 6.000 3.819 3.397 4.076 . 0 0 "[ . 1 . 2 . 3]" 1
193 1 10 TYR H 1 10 TYR QB 2.914 . 2.914 2.341 2.265 2.403 . 0 0 "[ . 1 . 2 . 3]" 1
194 1 10 TYR H 1 10 TYR QD 5.000 . 7.000 4.307 4.191 4.421 . 0 0 "[ . 1 . 2 . 3]" 1
195 1 10 TYR H 1 10 TYR QE 5.000 . 7.000 6.319 6.227 6.424 . 0 0 "[ . 1 . 2 . 3]" 1
196 1 10 TYR H 1 11 THR H 5.000 . 5.000 4.357 4.188 4.532 . 0 0 "[ . 1 . 2 . 3]" 1
197 1 10 TYR H 1 12 PHE QE 5.000 . 7.000 5.668 4.570 6.491 . 0 0 "[ . 1 . 2 . 3]" 1
198 1 10 TYR HA 1 10 TYR QD 3.500 . 5.500 2.904 2.303 3.087 . 0 0 "[ . 1 . 2 . 3]" 1
199 1 10 TYR HA 1 11 THR H 2.500 . 2.500 2.226 2.152 2.289 . 0 0 "[ . 1 . 2 . 3]" 1
200 1 10 TYR QB 1 11 THR H 4.924 . 4.924 4.020 3.958 4.069 . 0 0 "[ . 1 . 2 . 3]" 1
201 1 10 TYR QB 1 12 PHE QD 6.946 . 6.946 4.491 3.420 5.309 . 0 0 "[ . 1 . 2 . 3]" 1
202 1 10 TYR QB 1 12 PHE QE 5.431 . 5.431 3.461 2.237 4.354 . 0 0 "[ . 1 . 2 . 3]" 1
203 1 10 TYR QB 1 12 PHE HZ 4.924 . 4.924 4.140 3.722 4.281 . 0 0 "[ . 1 . 2 . 3]" 1
204 1 10 TYR QD 1 11 THR H 5.000 . 7.000 3.954 3.745 4.164 . 0 0 "[ . 1 . 2 . 3]" 1
205 1 10 TYR QD 1 12 PHE QD 3.500 . 7.500 3.586 2.680 4.685 . 0 0 "[ . 1 . 2 . 3]" 1
206 1 10 TYR QD 1 12 PHE QE 3.500 . 7.500 2.852 2.255 3.285 . 0 0 "[ . 1 . 2 . 3]" 1
207 1 10 TYR QD 1 12 PHE HZ 3.500 . 5.500 3.214 2.246 4.028 . 0 0 "[ . 1 . 2 . 3]" 1
208 1 10 TYR QE 1 12 PHE HA 5.000 . 7.000 5.490 5.121 6.643 . 0 0 "[ . 1 . 2 . 3]" 1
209 1 10 TYR QE 1 12 PHE QD 3.500 . 7.500 3.809 2.836 4.702 . 0 0 "[ . 1 . 2 . 3]" 1
210 1 10 TYR QE 1 12 PHE QE 5.000 . 9.000 2.953 2.193 4.137 . 0 0 "[ . 1 . 2 . 3]" 1
211 1 10 TYR QE 1 12 PHE HZ 5.000 . 7.000 3.890 2.263 4.785 . 0 0 "[ . 1 . 2 . 3]" 1
212 1 11 THR H 1 11 THR MG 3.500 . 4.500 3.883 3.856 3.917 . 0 0 "[ . 1 . 2 . 3]" 1
213 1 11 THR HA 1 11 THR MG 2.500 . 3.500 2.425 2.385 2.462 . 0 0 "[ . 1 . 2 . 3]" 1
214 1 11 THR HA 1 12 PHE H 2.500 . 2.500 2.153 2.103 2.191 . 0 0 "[ . 1 . 2 . 3]" 1
215 1 11 THR HA 1 12 PHE QD 3.500 . 5.500 4.132 3.347 4.939 . 0 0 "[ . 1 . 2 . 3]" 1
216 1 11 THR HA 1 12 PHE QE 5.000 . 7.000 5.500 4.967 6.219 . 0 0 "[ . 1 . 2 . 3]" 1
217 1 11 THR HB 1 12 PHE H 5.000 . 5.000 3.883 3.778 4.068 . 0 0 "[ . 1 . 2 . 3]" 1
218 1 11 THR HB 1 13 ARG QG 3.500 . 4.500 3.912 3.834 3.997 . 0 0 "[ . 1 . 2 . 3]" 1
219 1 11 THR MG 1 12 PHE H 3.500 . 4.500 2.659 2.489 2.957 . 0 0 "[ . 1 . 2 . 3]" 1
220 1 11 THR MG 1 13 ARG H 5.000 . 6.000 4.396 4.137 4.726 . 0 0 "[ . 1 . 2 . 3]" 1
221 1 11 THR MG 1 13 ARG QD 5.000 . 7.000 3.553 2.603 3.852 . 0 0 "[ . 1 . 2 . 3]" 1
222 1 11 THR MG 1 13 ARG HE 3.500 . 4.500 2.199 1.846 3.832 . 0 0 "[ . 1 . 2 . 3]" 1
223 1 12 PHE H 1 12 PHE QD 3.500 . 5.500 3.269 2.828 3.978 . 0 0 "[ . 1 . 2 . 3]" 1
224 1 12 PHE H 1 12 PHE QE 5.000 . 7.000 5.211 4.900 5.565 . 0 0 "[ . 1 . 2 . 3]" 1
225 1 12 PHE H 1 13 ARG H 5.000 . 5.000 4.228 4.125 4.346 . 0 0 "[ . 1 . 2 . 3]" 1
226 1 12 PHE HA 1 12 PHE QD 3.500 . 5.500 3.176 2.556 3.412 . 0 0 "[ . 1 . 2 . 3]" 1
227 1 12 PHE HA 1 13 ARG H 2.500 . 2.500 2.197 2.136 2.275 . 0 0 "[ . 1 . 2 . 3]" 1
228 1 12 PHE QB 1 13 ARG H 3.390 . 3.390 3.030 2.936 3.091 . 0 0 "[ . 1 . 2 . 3]" 1
229 1 12 PHE QD 1 13 ARG H 5.000 . 7.000 4.631 4.369 4.915 . 0 0 "[ . 1 . 2 . 3]" 1
230 1 13 ARG H 1 13 ARG QB 3.389 . 3.389 2.787 2.679 2.881 . 0 0 "[ . 1 . 2 . 3]" 1
231 1 13 ARG H 1 13 ARG QD 5.000 . 6.000 4.572 4.450 4.698 . 0 0 "[ . 1 . 2 . 3]" 1
232 1 13 ARG H 1 13 ARG QG 3.387 . 3.387 2.989 2.927 3.068 . 0 0 "[ . 1 . 2 . 3]" 1
233 1 13 ARG HA 1 13 ARG QG 3.387 . 3.387 2.527 2.478 2.567 . 0 0 "[ . 1 . 2 . 3]" 1
234 1 13 ARG QD 1 13 ARG HE 2.500 . 3.500 2.568 2.375 2.592 . 0 0 "[ . 1 . 2 . 3]" 1
235 1 13 ARG HE 1 13 ARG QG 3.500 . 4.500 2.310 2.276 2.644 . 0 0 "[ . 1 . 2 . 3]" 1
236 1 15 PRO HA 1 16 GLY H 2.500 . 2.500 2.601 2.534 2.648 0.148 5 0 "[ . 1 . 2 . 3]" 1
237 1 15 PRO QB 1 16 GLY H 4.211 . 4.211 3.923 3.909 3.943 . 0 0 "[ . 1 . 2 . 3]" 1
238 1 15 PRO QD 1 16 GLY QA 2.500 . 4.500 3.410 3.301 3.469 . 0 0 "[ . 1 . 2 . 3]" 1
239 1 16 GLY H 1 17 CYS H 5.000 . 5.000 4.529 4.082 4.601 . 0 0 "[ . 1 . 2 . 3]" 1
240 1 16 GLY QA 1 17 CYS H 2.500 . 3.500 2.220 2.187 2.246 . 0 0 "[ . 1 . 2 . 3]" 1
241 1 17 CYS H 1 17 CYS QB 3.500 . 4.500 3.021 2.561 3.154 . 0 0 "[ . 1 . 2 . 3]" 1
242 1 17 CYS H 1 18 PRO QD 5.000 . 6.000 2.939 2.722 4.136 . 0 0 "[ . 1 . 2 . 3]" 1
243 1 17 CYS HA 1 17 CYS QB 2.500 . 3.500 2.401 2.298 2.567 . 0 0 "[ . 1 . 2 . 3]" 1
244 1 17 CYS HA 1 18 PRO QD 2.324 . 2.324 2.287 2.247 2.330 0.006 28 0 "[ . 1 . 2 . 3]" 1
245 1 17 CYS HA 1 26 VAL QG 5.000 . 7.400 4.075 3.686 4.351 . 0 0 "[ . 1 . 2 . 3]" 1
246 1 17 CYS HA 1 28 CYS HA 5.000 . 5.000 4.391 3.802 4.847 . 0 0 "[ . 1 . 2 . 3]" 1
247 1 17 CYS QB 1 18 PRO QD 5.929 . 5.929 4.002 3.712 4.076 . 0 0 "[ . 1 . 2 . 3]" 1
248 1 17 CYS QB 1 28 CYS HA 5.000 . 6.000 3.370 2.702 4.284 . 0 0 "[ . 1 . 2 . 3]" 1
249 1 17 CYS QB 1 28 CYS QB 2.500 . 4.500 3.144 2.641 3.635 . 0 0 "[ . 1 . 2 . 3]" 1
250 1 18 PRO HA 1 19 THR H 2.500 . 2.500 2.417 2.352 2.516 0.016 4 0 "[ . 1 . 2 . 3]" 1
251 1 18 PRO QB 1 19 THR H 3.370 . 3.370 2.754 2.565 2.939 . 0 0 "[ . 1 . 2 . 3]" 1
252 1 18 PRO QB 1 20 LEU QD 5.964 . 5.964 3.647 2.963 3.939 . 0 0 "[ . 1 . 2 . 3]" 1
253 1 18 PRO QG 1 20 LEU QD 5.000 . 8.400 2.614 2.081 2.931 . 0 0 "[ . 1 . 2 . 3]" 1
254 1 19 THR H 1 19 THR HB 3.500 . 3.500 3.161 2.752 3.668 0.168 24 0 "[ . 1 . 2 . 3]" 1
255 1 19 THR H 1 19 THR MG 3.500 . 4.500 2.620 2.440 2.914 . 0 0 "[ . 1 . 2 . 3]" 1
256 1 19 THR H 1 20 LEU H 5.000 . 5.000 4.574 4.439 4.672 . 0 0 "[ . 1 . 2 . 3]" 1
257 1 19 THR HA 1 19 THR HB 2.500 . 2.500 2.468 2.401 2.570 0.070 5 0 "[ . 1 . 2 . 3]" 1
258 1 19 THR HA 1 19 THR MG 3.500 . 4.500 2.964 2.382 3.355 . 0 0 "[ . 1 . 2 . 3]" 1
259 1 19 THR HA 1 20 LEU H 2.500 . 2.500 2.117 2.013 2.230 . 0 0 "[ . 1 . 2 . 3]" 1
260 1 19 THR HA 1 26 VAL QG 5.000 . 7.400 4.481 3.958 4.858 . 0 0 "[ . 1 . 2 . 3]" 1
261 1 19 THR HB 1 20 LEU H 5.000 . 5.000 3.620 2.961 3.993 . 0 0 "[ . 1 . 2 . 3]" 1
262 1 19 THR MG 1 20 LEU H 3.500 . 4.500 3.781 3.724 3.834 . 0 0 "[ . 1 . 2 . 3]" 1
263 1 20 LEU H 1 20 LEU QB 2.500 . 3.500 2.706 2.482 2.888 . 0 0 "[ . 1 . 2 . 3]" 1
264 1 20 LEU H 1 20 LEU HG 3.500 . 3.500 3.550 3.403 3.627 0.127 8 0 "[ . 1 . 2 . 3]" 1
265 1 20 LEU H 1 21 LYS H 5.000 . 5.000 4.451 4.221 4.584 . 0 0 "[ . 1 . 2 . 3]" 1
266 1 20 LEU H 1 26 VAL QG 5.000 . 7.400 3.948 3.445 4.230 . 0 0 "[ . 1 . 2 . 3]" 1
267 1 20 LEU HA 1 26 VAL QG 5.000 . 7.400 4.614 4.396 4.986 . 0 0 "[ . 1 . 2 . 3]" 1
268 1 20 LEU QB 1 24 ILE MD 3.500 . 5.500 2.298 2.001 2.712 . 0 0 "[ . 1 . 2 . 3]" 1
269 1 20 LEU QB 1 24 ILE MG 3.500 . 5.500 3.427 3.182 3.871 . 0 0 "[ . 1 . 2 . 3]" 1
270 1 20 LEU QB 1 26 VAL HB 3.500 . 4.500 4.030 3.895 4.174 . 0 0 "[ . 1 . 2 . 3]" 1
271 1 20 LEU QB 1 26 VAL QG 3.500 . 6.900 2.173 1.990 2.553 . 0 0 "[ . 1 . 2 . 3]" 1
272 1 20 LEU QD 1 21 LYS H 5.784 . 5.784 3.465 3.167 3.767 . 0 0 "[ . 1 . 2 . 3]" 1
273 1 20 LEU QD 1 24 ILE HB 5.784 . 5.784 3.467 2.880 3.857 . 0 0 "[ . 1 . 2 . 3]" 1
274 1 20 LEU QD 1 24 ILE MD 5.263 . 5.263 2.125 1.882 2.343 . 0 0 "[ . 1 . 2 . 3]" 1
275 1 20 LEU QD 1 24 ILE MG 4.765 . 4.765 2.390 2.038 2.724 . 0 0 "[ . 1 . 2 . 3]" 1
276 1 20 LEU QD 1 26 VAL HB 5.000 . 7.400 3.152 2.257 3.918 . 0 0 "[ . 1 . 2 . 3]" 1
277 1 20 LEU QD 1 26 VAL QG 5.025 . 5.025 1.818 1.768 1.960 0.032 30 0 "[ . 1 . 2 . 3]" 1
278 1 20 LEU HG 1 26 VAL QG 2.500 . 4.900 3.376 2.839 3.664 . 0 0 "[ . 1 . 2 . 3]" 1
279 1 21 LYS H 1 21 LYS HA 2.500 . 2.500 2.691 2.608 2.858 0.358 17 0 "[ . 1 . 2 . 3]" 1
280 1 21 LYS H 1 21 LYS QB 3.500 . 4.500 2.602 2.260 2.922 . 0 0 "[ . 1 . 2 . 3]" 1
281 1 21 LYS H 1 21 LYS QD 2.500 . 3.500 2.737 2.144 3.233 . 0 0 "[ . 1 . 2 . 3]" 1
282 1 21 LYS H 1 24 ILE MD 3.500 . 4.500 3.358 2.770 3.702 . 0 0 "[ . 1 . 2 . 3]" 1
283 1 21 LYS HA 1 21 LYS QD 3.500 . 4.500 3.035 2.476 4.167 . 0 0 "[ . 1 . 2 . 3]" 1
284 1 21 LYS HA 1 22 PRO QD 2.898 . 2.898 2.450 2.393 2.608 . 0 0 "[ . 1 . 2 . 3]" 1
285 1 21 LYS QB 1 22 PRO QD 5.222 . 5.222 2.276 2.119 2.526 . 0 0 "[ . 1 . 2 . 3]" 1
286 1 21 LYS QB 1 24 ILE MD 5.000 . 7.000 3.261 2.266 5.057 . 0 0 "[ . 1 . 2 . 3]" 1
287 1 21 LYS QD 1 22 PRO QD 5.222 . 5.222 3.863 3.300 4.294 . 0 0 "[ . 1 . 2 . 3]" 1
288 1 21 LYS QE 1 24 ILE MD 5.000 . 7.000 4.749 3.068 5.238 . 0 0 "[ . 1 . 2 . 3]" 1
289 1 21 LYS QG 1 22 PRO QD 5.000 . 7.000 3.528 2.589 4.327 . 0 0 "[ . 1 . 2 . 3]" 1
290 1 22 PRO HA 1 24 ILE H 3.500 . 3.500 3.530 3.506 3.556 0.056 5 0 "[ . 1 . 2 . 3]" 1
291 1 23 DAL HA 1 23 DAL HB1 2.500 . 3.500 2.687 2.482 3.083 . 0 0 "[ . 1 . 2 . 3]" 1
292 1 23 DAL HA 1 24 ILE H 3.500 . 3.500 3.413 2.842 3.526 0.026 27 0 "[ . 1 . 2 . 3]" 1
293 1 24 ILE H 1 24 ILE HB 2.500 . 2.500 2.598 2.554 2.631 0.131 3 0 "[ . 1 . 2 . 3]" 1
294 1 24 ILE H 1 24 ILE MD 5.000 . 6.000 3.816 3.530 3.918 . 0 0 "[ . 1 . 2 . 3]" 1
295 1 24 ILE H 1 24 ILE QG 3.500 . 4.500 2.920 2.613 3.078 . 0 0 "[ . 1 . 2 . 3]" 1
296 1 24 ILE H 1 25 THR H 5.000 . 5.000 4.411 4.259 4.615 . 0 0 "[ . 1 . 2 . 3]" 1
297 1 24 ILE HA 1 24 ILE MD 3.500 . 4.500 3.986 3.963 4.001 . 0 0 "[ . 1 . 2 . 3]" 1
298 1 24 ILE HA 1 24 ILE QG 3.389 . 3.389 2.561 2.509 2.589 . 0 0 "[ . 1 . 2 . 3]" 1
299 1 24 ILE HA 1 24 ILE MG 3.500 . 4.500 2.590 2.543 2.657 . 0 0 "[ . 1 . 2 . 3]" 1
300 1 24 ILE HA 1 25 THR H 2.500 . 2.500 2.255 2.211 2.314 . 0 0 "[ . 1 . 2 . 3]" 1
301 1 24 ILE HB 1 24 ILE MD 3.500 . 4.500 2.428 2.387 2.461 . 0 0 "[ . 1 . 2 . 3]" 1
302 1 24 ILE HB 1 25 THR H 5.000 . 5.000 4.238 4.112 4.350 . 0 0 "[ . 1 . 2 . 3]" 1
303 1 24 ILE MD 1 24 ILE MG 2.500 . 4.500 2.207 2.186 2.234 . 0 0 "[ . 1 . 2 . 3]" 1
304 1 24 ILE MD 1 26 VAL QG 2.500 . 5.900 3.447 3.261 3.725 . 0 0 "[ . 1 . 2 . 3]" 1
305 1 24 ILE QG 1 25 THR H 5.000 . 6.000 4.379 4.184 4.509 . 0 0 "[ . 1 . 2 . 3]" 1
306 1 24 ILE MG 1 25 THR H 3.500 . 4.500 2.895 2.669 3.135 . 0 0 "[ . 1 . 2 . 3]" 1
307 1 24 ILE MG 1 26 VAL H 3.500 . 4.500 3.009 2.182 3.524 . 0 0 "[ . 1 . 2 . 3]" 1
308 1 24 ILE MG 1 26 VAL HA 5.000 . 6.000 3.377 3.222 3.529 . 0 0 "[ . 1 . 2 . 3]" 1
309 1 24 ILE MG 1 26 VAL HB 5.000 . 6.000 3.161 2.071 4.275 . 0 0 "[ . 1 . 2 . 3]" 1
310 1 24 ILE MG 1 26 VAL QG 2.500 . 5.900 2.337 1.931 2.875 . 0 0 "[ . 1 . 2 . 3]" 1
311 1 25 THR H 1 25 THR HB 2.500 . 2.500 2.587 2.511 2.686 0.186 22 0 "[ . 1 . 2 . 3]" 1
312 1 25 THR H 1 25 THR MG 3.500 . 4.500 2.911 2.240 3.920 . 0 0 "[ . 1 . 2 . 3]" 1
313 1 25 THR HA 1 25 THR HB 2.500 . 2.500 2.470 2.227 2.863 0.363 24 0 "[ . 1 . 2 . 3]" 1
314 1 25 THR HA 1 25 THR MG 3.500 . 4.500 2.973 2.388 3.293 . 0 0 "[ . 1 . 2 . 3]" 1
315 1 25 THR HA 1 26 VAL H 2.500 . 2.500 2.013 1.703 2.298 . 0 0 "[ . 1 . 2 . 3]" 1
316 1 25 THR HA 1 26 VAL QG 5.792 . 5.792 3.795 3.590 3.968 . 0 0 "[ . 1 . 2 . 3]" 1
317 1 25 THR HB 1 26 VAL H 3.500 . 3.500 3.972 3.850 4.038 0.538 16 12 "[ **- * *1 * *+ ** * .* 3]" 1
318 1 25 THR MG 1 26 VAL H 3.500 . 4.500 3.853 3.461 4.030 . 0 0 "[ . 1 . 2 . 3]" 1
319 1 25 THR MG 1 26 VAL HA 5.000 . 6.000 4.684 4.586 4.779 . 0 0 "[ . 1 . 2 . 3]" 1
320 1 25 THR MG 1 27 ARG QD 5.000 . 7.000 4.885 3.994 5.108 . 0 0 "[ . 1 . 2 . 3]" 1
321 1 26 VAL H 1 26 VAL HB 2.500 . 2.500 2.707 2.659 2.777 0.277 24 0 "[ . 1 . 2 . 3]" 1
322 1 26 VAL H 1 26 VAL QG 4.218 . 4.218 2.394 2.268 2.551 . 0 0 "[ . 1 . 2 . 3]" 1
323 1 26 VAL HA 1 27 ARG H 2.500 . 2.500 2.138 2.038 2.226 . 0 0 "[ . 1 . 2 . 3]" 1
324 1 26 VAL QG 1 27 ARG H 4.218 . 4.218 2.902 2.736 2.979 . 0 0 "[ . 1 . 2 . 3]" 1
325 1 27 ARG H 1 27 ARG QB 3.500 . 4.500 2.620 2.472 2.886 . 0 0 "[ . 1 . 2 . 3]" 1
326 1 27 ARG H 1 27 ARG QD 5.000 . 6.000 4.907 4.663 5.286 . 0 0 "[ . 1 . 2 . 3]" 1
327 1 27 ARG H 1 27 ARG QG 4.921 . 4.921 4.153 3.496 4.281 . 0 0 "[ . 1 . 2 . 3]" 1
328 1 27 ARG H 1 28 CYS H 3.500 . 3.500 3.620 3.577 3.710 0.210 6 0 "[ . 1 . 2 . 3]" 1
329 1 27 ARG HA 1 27 ARG QG 3.387 . 3.387 2.439 2.300 2.469 . 0 0 "[ . 1 . 2 . 3]" 1
330 1 27 ARG HA 1 28 CYS H 2.500 . 2.500 2.132 1.872 2.204 . 0 0 "[ . 1 . 2 . 3]" 1
331 1 27 ARG QB 1 27 ARG HE 4.923 . 4.923 3.805 2.592 4.182 . 0 0 "[ . 1 . 2 . 3]" 1
332 1 27 ARG QB 1 28 CYS H 3.500 . 4.500 3.945 3.362 4.040 . 0 0 "[ . 1 . 2 . 3]" 1
333 1 27 ARG QG 1 28 CYS H 4.224 . 4.224 3.828 3.639 3.989 . 0 0 "[ . 1 . 2 . 3]" 1
334 1 28 CYS HA 1 29 GLU H 2.500 . 2.500 2.130 2.077 2.182 . 0 0 "[ . 1 . 2 . 3]" 1
335 1 28 CYS QB 1 29 GLU H 4.224 . 4.224 3.496 2.961 3.822 . 0 0 "[ . 1 . 2 . 3]" 1
336 1 29 GLU H 1 29 GLU QB 3.500 . 4.500 3.183 2.959 3.606 . 0 0 "[ . 1 . 2 . 3]" 1
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