NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
534251 |
2lhd   |
17840 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2lhd
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 410
_Distance_constraint_stats_list.Viol_count 720
_Distance_constraint_stats_list.Viol_total 866.306
_Distance_constraint_stats_list.Viol_max 0.486
_Distance_constraint_stats_list.Viol_rms 0.0319
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0053
_Distance_constraint_stats_list.Viol_average_violations_only 0.0602
_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 THR 4.743 0.469 10 0 "[ . 1 . 2]"
1 2 THR 0.057 0.029 9 0 "[ . 1 . 2]"
1 3 TYR 2.430 0.083 12 0 "[ . 1 . 2]"
1 4 LYS 0.234 0.037 14 0 "[ . 1 . 2]"
1 5 LEU 2.267 0.156 15 0 "[ . 1 . 2]"
1 6 ILE 1.887 0.156 15 0 "[ . 1 . 2]"
1 7 LEU 2.970 0.215 16 0 "[ . 1 . 2]"
1 8 ASN 1.615 0.104 15 0 "[ . 1 . 2]"
1 9 LEU 0.296 0.038 20 0 "[ . 1 . 2]"
1 10 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 11 GLN 0.063 0.034 11 0 "[ . 1 . 2]"
1 12 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 13 LYS 0.172 0.081 17 0 "[ . 1 . 2]"
1 14 GLU 3.080 0.215 16 0 "[ . 1 . 2]"
1 15 GLU 0.111 0.034 14 0 "[ . 1 . 2]"
1 16 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 17 ILE 0.276 0.035 10 0 "[ . 1 . 2]"
1 18 LYS 1.274 0.073 6 0 "[ . 1 . 2]"
1 19 GLU 4.522 0.197 11 0 "[ . 1 . 2]"
1 20 LEU 3.398 0.197 11 0 "[ . 1 . 2]"
1 21 VAL 0.000 0.000 . 0 "[ . 1 . 2]"
1 22 ASP 2.882 0.142 7 0 "[ . 1 . 2]"
1 23 ALA 2.023 0.142 7 0 "[ . 1 . 2]"
1 24 GLY 2.409 0.173 18 0 "[ . 1 . 2]"
1 25 THR 3.788 0.155 8 0 "[ . 1 . 2]"
1 26 ALA 2.116 0.153 15 0 "[ . 1 . 2]"
1 27 GLU 4.188 0.173 18 0 "[ . 1 . 2]"
1 28 LYS 1.186 0.082 10 0 "[ . 1 . 2]"
1 29 TYR 0.726 0.050 11 0 "[ . 1 . 2]"
1 30 PHE 1.628 0.126 5 0 "[ . 1 . 2]"
1 31 LYS 0.004 0.003 12 0 "[ . 1 . 2]"
1 32 LEU 0.184 0.024 9 0 "[ . 1 . 2]"
1 33 ILE 0.807 0.044 12 0 "[ . 1 . 2]"
1 34 ALA 0.472 0.044 12 0 "[ . 1 . 2]"
1 35 ASN 0.000 0.000 . 0 "[ . 1 . 2]"
1 36 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 37 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 38 THR 0.221 0.038 20 0 "[ . 1 . 2]"
1 39 VAL 0.136 0.077 1 0 "[ . 1 . 2]"
1 40 GLU 0.685 0.088 12 0 "[ . 1 . 2]"
1 41 GLY 0.837 0.088 12 0 "[ . 1 . 2]"
1 42 VAL 0.280 0.040 2 0 "[ . 1 . 2]"
1 43 TRP 0.296 0.047 8 0 "[ . 1 . 2]"
1 44 THR 0.012 0.011 1 0 "[ . 1 . 2]"
1 45 TYR 0.302 0.028 9 0 "[ . 1 . 2]"
1 46 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 47 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
1 48 GLU 0.082 0.026 4 0 "[ . 1 . 2]"
1 49 ILE 0.922 0.147 20 0 "[ . 1 . 2]"
1 50 LYS 0.195 0.114 16 0 "[ . 1 . 2]"
1 51 THR 0.409 0.067 10 0 "[ . 1 . 2]"
1 52 PHE 2.183 0.082 10 0 "[ . 1 . 2]"
1 53 THR 0.706 0.096 18 0 "[ . 1 . 2]"
1 54 VAL 8.974 0.486 19 0 "[ . 1 . 2]"
1 55 THR 2.102 0.104 15 0 "[ . 1 . 2]"
1 56 GLU 0.046 0.035 20 0 "[ . 1 . 2]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 1 THR HA 1 1 THR MG 4.500 2.800 6.000 2.731 2.331 3.228 0.469 10 0 "[ . 1 . 2]" 1
2 1 4 LYS HB2 1 4 LYS QE 3.000 . 4.000 2.972 2.219 3.565 . 0 0 "[ . 1 . 2]" 1
3 1 4 LYS QE 1 4 LYS QG 2.500 . 3.000 2.141 1.957 2.382 . 0 0 "[ . 1 . 2]" 1
4 1 5 LEU HB3 1 6 ILE HA 3.000 . 4.000 4.094 4.057 4.156 0.156 15 0 "[ . 1 . 2]" 1
5 1 6 ILE HA 1 6 ILE MD 4.000 . 5.500 3.542 2.244 4.023 . 0 0 "[ . 1 . 2]" 1
6 1 6 ILE HB 1 6 ILE MD 3.000 . 4.000 2.505 2.120 3.217 . 0 0 "[ . 1 . 2]" 1
7 1 6 ILE HB 1 53 THR HA 4.000 . 5.500 3.939 3.864 4.044 . 0 0 "[ . 1 . 2]" 1
8 1 7 LEU HA 1 7 LEU MD1 4.000 . 5.500 3.317 2.175 3.631 . 0 0 "[ . 1 . 2]" 1
9 1 7 LEU HA 1 54 VAL MG1 4.500 2.800 6.000 4.358 4.134 4.544 . 0 0 "[ . 1 . 2]" 1
10 1 8 ASN HB3 1 8 ASN HD22 4.000 . 5.500 3.667 3.431 4.092 . 0 0 "[ . 1 . 2]" 1
11 1 8 ASN HB3 1 55 THR HA 4.000 . 5.500 2.206 1.912 3.716 . 0 0 "[ . 1 . 2]" 1
12 1 8 ASN HB2 1 55 THR HA 4.000 . 5.500 3.262 1.975 3.709 . 0 0 "[ . 1 . 2]" 1
13 1 8 ASN HB3 1 55 THR MG 4.000 . 5.500 2.041 1.856 2.910 . 0 0 "[ . 1 . 2]" 1
14 1 8 ASN HB2 1 55 THR MG 4.000 . 5.500 2.931 1.856 3.442 . 0 0 "[ . 1 . 2]" 1
15 1 9 LEU HB2 1 9 LEU MD1 3.000 . 4.000 2.163 1.960 3.180 . 0 0 "[ . 1 . 2]" 1
16 1 9 LEU HB2 1 9 LEU HG 3.000 . 4.000 2.673 2.395 2.925 . 0 0 "[ . 1 . 2]" 1
17 1 11 GLN HA 1 11 GLN HB2 3.000 . 4.000 2.737 2.453 3.027 . 0 0 "[ . 1 . 2]" 1
18 1 11 GLN HB3 1 11 GLN QG 2.500 . 3.000 2.215 2.128 2.482 . 0 0 "[ . 1 . 2]" 1
19 1 7 LEU MD1 1 14 GLU HB3 4.000 . 5.500 2.630 1.937 4.582 . 0 0 "[ . 1 . 2]" 1
20 1 7 LEU MD1 1 15 GLU HA 4.000 . 5.500 4.091 3.403 4.593 . 0 0 "[ . 1 . 2]" 1
21 1 6 ILE MD 1 15 GLU QG 4.000 . 5.500 3.825 2.511 4.092 . 0 0 "[ . 1 . 2]" 1
22 1 13 LYS QG 1 15 GLU QG 4.000 . 5.500 3.895 3.098 4.388 . 0 0 "[ . 1 . 2]" 1
23 1 17 ILE HA 1 18 LYS HB3 4.000 . 5.500 4.864 4.377 5.133 . 0 0 "[ . 1 . 2]" 1
24 1 17 ILE QG 1 17 ILE MG 2.500 . 3.000 2.036 1.932 2.234 . 0 0 "[ . 1 . 2]" 1
25 1 17 ILE HB 1 18 LYS HA 4.000 . 5.500 4.375 4.202 4.561 . 0 0 "[ . 1 . 2]" 1
26 1 18 LYS HB3 1 30 PHE QD 4.000 . 5.500 4.208 3.423 4.914 . 0 0 "[ . 1 . 2]" 1
27 1 18 LYS HB3 1 30 PHE QE 4.000 . 5.500 3.050 2.339 3.742 . 0 0 "[ . 1 . 2]" 1
28 1 3 TYR HB2 1 18 LYS QG 4.000 . 5.500 4.354 2.523 4.934 . 0 0 "[ . 1 . 2]" 1
29 1 18 LYS QG 1 19 GLU HA 4.000 . 5.500 4.593 4.031 4.884 . 0 0 "[ . 1 . 2]" 1
30 1 18 LYS QG 1 30 PHE QD 4.000 . 5.500 4.012 3.165 4.383 . 0 0 "[ . 1 . 2]" 1
31 1 2 THR HA 1 19 GLU HA 4.000 . 5.500 2.007 1.924 2.345 . 0 0 "[ . 1 . 2]" 1
32 1 20 LEU HA 1 20 LEU QB 2.500 . 3.000 2.499 2.368 2.538 . 0 0 "[ . 1 . 2]" 1
33 1 24 GLY QA 1 27 GLU HB2 4.000 . 5.500 3.909 1.993 4.662 . 0 0 "[ . 1 . 2]" 1
34 1 25 THR HA 1 25 THR MG . . 3.000 2.240 2.094 2.361 . 0 0 "[ . 1 . 2]" 1
35 1 20 LEU QB 1 26 ALA MB 4.000 . 5.500 1.995 1.769 2.332 0.031 18 0 "[ . 1 . 2]" 1
36 1 27 GLU HB3 1 27 GLU QG 2.500 . 3.000 2.321 2.133 2.527 . 0 0 "[ . 1 . 2]" 1
37 1 27 GLU HB3 1 52 PHE QE 4.000 . 5.500 3.960 3.048 4.595 . 0 0 "[ . 1 . 2]" 1
38 1 27 GLU QG 1 28 LYS QG 4.000 . 5.500 3.424 2.436 4.381 . 0 0 "[ . 1 . 2]" 1
39 1 28 LYS HA 1 28 LYS QE 4.000 . 5.500 4.343 2.669 4.836 . 0 0 "[ . 1 . 2]" 1
40 1 28 LYS HA 1 31 LYS HB3 4.000 . 5.500 3.190 2.317 4.278 . 0 0 "[ . 1 . 2]" 1
41 1 28 LYS QE 1 28 LYS QG 3.000 . 4.000 2.102 1.954 2.320 . 0 0 "[ . 1 . 2]" 1
42 1 29 TYR HA 1 32 LEU HB2 4.000 . 5.500 3.120 2.648 5.157 . 0 0 "[ . 1 . 2]" 1
43 1 29 TYR HA 1 32 LEU MD1 4.000 . 5.500 3.952 3.049 4.583 . 0 0 "[ . 1 . 2]" 1
44 1 29 TYR HA 1 32 LEU HG 4.000 . 5.500 5.354 2.551 5.524 0.024 9 0 "[ . 1 . 2]" 1
45 1 18 LYS HB3 1 29 TYR HB3 4.000 . 5.500 5.423 5.029 5.550 0.050 11 0 "[ . 1 . 2]" 1
46 1 30 PHE HA 1 30 PHE QD 4.000 . 5.500 1.894 1.674 2.038 0.126 5 0 "[ . 1 . 2]" 1
47 1 30 PHE HA 1 30 PHE QE 4.000 . 5.500 4.085 4.021 4.129 . 0 0 "[ . 1 . 2]" 1
48 1 30 PHE HA 1 33 ILE HB 4.000 . 5.500 4.177 3.290 4.434 . 0 0 "[ . 1 . 2]" 1
49 1 5 LEU MD2 1 30 PHE HB3 4.000 . 5.500 3.229 1.958 4.431 . 0 0 "[ . 1 . 2]" 1
50 1 30 PHE HB3 1 43 TRP HZ3 4.000 . 5.500 5.201 4.591 5.511 0.011 1 0 "[ . 1 . 2]" 1
51 1 31 LYS HA 1 43 TRP HZ2 4.000 2.800 5.000 4.549 3.921 5.003 0.003 12 0 "[ . 1 . 2]" 1
52 1 31 LYS HA 1 43 TRP HZ3 4.000 . 5.500 3.241 2.299 3.941 . 0 0 "[ . 1 . 2]" 1
53 1 32 LEU HA 1 32 LEU HB3 3.000 . 4.000 2.935 2.545 3.020 . 0 0 "[ . 1 . 2]" 1
54 1 32 LEU HA 1 32 LEU MD1 3.000 . 4.000 2.736 2.016 3.357 . 0 0 "[ . 1 . 2]" 1
55 1 32 LEU HA 1 32 LEU HG 3.000 . 4.000 2.515 2.151 3.718 . 0 0 "[ . 1 . 2]" 1
56 1 32 LEU HA 1 35 ASN QB 4.000 . 5.500 2.961 2.583 4.377 . 0 0 "[ . 1 . 2]" 1
57 1 32 LEU HB2 1 32 LEU MD1 2.500 . 3.000 2.127 1.985 2.377 . 0 0 "[ . 1 . 2]" 1
58 1 32 LEU HB3 1 32 LEU HG 3.000 . 4.000 2.704 2.424 2.930 . 0 0 "[ . 1 . 2]" 1
59 1 32 LEU HB2 1 32 LEU HG 3.000 . 4.000 2.938 2.744 3.020 . 0 0 "[ . 1 . 2]" 1
60 1 33 ILE HA 1 33 ILE MD 4.000 . 5.500 2.046 1.964 2.206 . 0 0 "[ . 1 . 2]" 1
61 1 33 ILE HA 1 36 ALA MB 4.000 . 5.500 2.906 2.467 3.304 . 0 0 "[ . 1 . 2]" 1
62 1 33 ILE HA 1 37 LYS QG 4.000 . 5.500 4.219 3.685 4.865 . 0 0 "[ . 1 . 2]" 1
63 1 33 ILE MD 1 37 LYS HA 4.000 . 5.500 4.528 4.225 4.607 . 0 0 "[ . 1 . 2]" 1
64 1 5 LEU MD2 1 34 ALA HA 4.000 . 5.500 4.287 3.864 4.580 . 0 0 "[ . 1 . 2]" 1
65 1 34 ALA HA 1 37 LYS QB 4.000 . 5.500 2.467 1.986 3.887 . 0 0 "[ . 1 . 2]" 1
66 1 34 ALA HA 1 37 LYS QG 4.000 . 5.500 3.479 1.886 4.277 . 0 0 "[ . 1 . 2]" 1
67 1 5 LEU MD2 1 34 ALA MB 4.000 . 5.500 2.662 2.194 3.504 . 0 0 "[ . 1 . 2]" 1
68 1 31 LYS HA 1 34 ALA MB 4.000 . 5.500 2.596 2.332 3.024 . 0 0 "[ . 1 . 2]" 1
69 1 34 ALA MB 1 39 VAL MG1 4.000 . 5.500 3.149 2.381 3.816 . 0 0 "[ . 1 . 2]" 1
70 1 34 ALA MB 1 43 TRP HZ2 4.000 2.800 5.500 3.106 2.797 3.750 0.003 3 0 "[ . 1 . 2]" 1
71 1 34 ALA MB 1 43 TRP HZ3 4.000 . 5.500 3.951 3.166 4.581 . 0 0 "[ . 1 . 2]" 1
72 1 37 LYS HA 1 37 LYS QG 3.000 . 4.000 2.347 2.091 3.345 . 0 0 "[ . 1 . 2]" 1
73 1 37 LYS QE 1 37 LYS QG 3.000 . 4.000 2.198 1.967 2.628 . 0 0 "[ . 1 . 2]" 1
74 1 9 LEU HB3 1 38 THR HA 4.000 . 5.500 5.418 4.954 5.538 0.038 20 0 "[ . 1 . 2]" 1
75 1 9 LEU MD1 1 38 THR HA 4.000 . 5.500 4.424 3.676 4.590 . 0 0 "[ . 1 . 2]" 1
76 1 38 THR HA 1 38 THR HB 2.500 . 3.000 2.721 2.367 3.019 0.019 2 0 "[ . 1 . 2]" 1
77 1 38 THR HA 1 38 THR MG 3.000 . 4.000 2.362 2.030 3.220 . 0 0 "[ . 1 . 2]" 1
78 1 40 GLU HB3 1 41 GLY HA2 4.000 . 5.500 4.532 3.965 5.588 0.088 12 0 "[ . 1 . 2]" 1
79 1 41 GLY HA2 1 42 VAL MG1 4.000 . 5.500 4.561 4.477 4.607 . 0 0 "[ . 1 . 2]" 1
80 1 42 VAL HA 1 42 VAL MG1 3.000 . 4.000 3.204 3.192 3.207 . 0 0 "[ . 1 . 2]" 1
81 1 43 TRP HA 1 43 TRP HD1 4.000 . 5.500 3.330 3.074 3.539 . 0 0 "[ . 1 . 2]" 1
82 1 43 TRP HA 1 54 VAL HA 4.000 . 5.500 2.584 2.411 2.829 . 0 0 "[ . 1 . 2]" 1
83 1 43 TRP HB3 1 43 TRP HE3 4.000 . 5.500 2.410 2.395 2.434 . 0 0 "[ . 1 . 2]" 1
84 1 43 TRP HB2 1 43 TRP HE3 4.000 . 5.500 3.898 3.747 3.982 . 0 0 "[ . 1 . 2]" 1
85 1 45 TYR HA 1 52 PHE HA 4.000 . 5.500 2.641 2.454 2.728 . 0 0 "[ . 1 . 2]" 1
86 1 44 THR HA 1 45 TYR HB3 4.000 . 5.500 4.456 4.318 4.554 . 0 0 "[ . 1 . 2]" 1
87 1 45 TYR HB2 1 52 PHE HA 4.000 . 5.500 3.681 3.240 4.251 . 0 0 "[ . 1 . 2]" 1
88 1 46 LYS HA 1 46 LYS HB3 3.000 . 4.000 2.724 2.373 3.001 . 0 0 "[ . 1 . 2]" 1
89 1 46 LYS HA 1 46 LYS HB2 3.000 . 4.000 2.889 2.606 3.025 . 0 0 "[ . 1 . 2]" 1
90 1 46 LYS HA 1 46 LYS QE 4.000 . 5.500 4.054 1.969 4.594 . 0 0 "[ . 1 . 2]" 1
91 1 46 LYS HA 1 47 ASP HB2 4.500 2.800 6.000 4.997 4.096 5.721 . 0 0 "[ . 1 . 2]" 1
92 1 46 LYS HB3 1 46 LYS QE 4.000 . 5.500 3.537 1.959 4.302 . 0 0 "[ . 1 . 2]" 1
93 1 46 LYS HB2 1 46 LYS QE 4.000 . 5.500 3.407 2.129 4.370 . 0 0 "[ . 1 . 2]" 1
94 1 45 TYR QE 1 47 ASP HB3 4.000 . 5.500 3.534 2.250 4.918 . 0 0 "[ . 1 . 2]" 1
95 1 45 TYR QE 1 47 ASP HB2 4.000 . 5.500 3.600 2.592 4.640 . 0 0 "[ . 1 . 2]" 1
96 1 49 ILE HA 1 49 ILE MD 3.000 . 4.000 3.090 1.944 3.423 . 0 0 "[ . 1 . 2]" 1
97 1 49 ILE HA 1 49 ILE MG 3.000 . 4.000 2.453 2.201 3.206 . 0 0 "[ . 1 . 2]" 1
98 1 49 ILE HB 1 49 ILE MD 3.000 . 4.000 3.209 3.175 3.223 . 0 0 "[ . 1 . 2]" 1
99 1 49 ILE MD 1 49 ILE MG 2.500 . 3.000 1.869 1.705 2.089 0.095 2 0 "[ . 1 . 2]" 1
100 1 50 LYS HA 1 50 LYS QB 2.500 . 3.000 2.432 2.278 2.540 . 0 0 "[ . 1 . 2]" 1
101 1 50 LYS HA 1 50 LYS QE 3.000 . 4.000 3.109 2.141 3.573 . 0 0 "[ . 1 . 2]" 1
102 1 50 LYS QB 1 50 LYS QE 4.000 . 5.500 3.069 1.951 3.631 . 0 0 "[ . 1 . 2]" 1
103 1 4 LYS HB2 1 51 THR HA 4.500 2.800 6.000 4.135 3.306 4.574 . 0 0 "[ . 1 . 2]" 1
104 1 45 TYR QE 1 52 PHE HA 4.000 . 4.000 3.961 3.689 4.022 0.022 6 0 "[ . 1 . 2]" 1
105 1 43 TRP HZ3 1 52 PHE HB2 4.000 . 5.500 4.961 4.418 5.427 . 0 0 "[ . 1 . 2]" 1
106 1 45 TYR HA 1 52 PHE HB3 4.000 . 5.500 5.271 4.912 5.505 0.005 4 0 "[ . 1 . 2]" 1
107 1 45 TYR HA 1 52 PHE HB2 4.000 . 5.500 5.449 5.290 5.528 0.028 9 0 "[ . 1 . 2]" 1
108 1 6 ILE HA 1 53 THR MG 3.000 . 4.000 3.418 3.400 3.444 . 0 0 "[ . 1 . 2]" 1
109 1 54 VAL HA 1 54 VAL MG1 4.500 2.800 6.000 2.359 2.314 2.399 0.486 19 0 "[ . 1 . 2]" 1
110 1 5 LEU MD2 1 54 VAL HB 4.000 . 5.500 4.506 3.950 4.617 . 0 0 "[ . 1 . 2]" 1
111 1 42 VAL HB 1 55 THR HB 4.000 . 5.500 5.240 4.511 5.508 0.008 4 0 "[ . 1 . 2]" 1
112 1 42 VAL MG1 1 55 THR HB 4.000 . 5.500 2.465 1.898 2.793 . 0 0 "[ . 1 . 2]" 1
113 1 55 THR HA 1 55 THR MG 3.000 . 4.000 2.330 2.164 2.473 . 0 0 "[ . 1 . 2]" 1
114 1 41 GLY HA2 1 56 GLU HA 4.000 . 5.500 3.916 3.302 5.501 0.001 20 0 "[ . 1 . 2]" 1
115 1 9 LEU HA 1 56 GLU HB3 4.000 . 5.500 3.231 1.995 5.535 0.035 20 0 "[ . 1 . 2]" 1
116 1 9 LEU HA 1 56 GLU HB2 4.000 . 5.500 3.091 1.974 5.365 . 0 0 "[ . 1 . 2]" 1
117 1 1 THR MG 1 2 THR H 4.000 . 5.500 3.377 1.988 4.194 . 0 0 "[ . 1 . 2]" 1
118 1 18 LYS H 1 19 GLU H 3.000 . 4.000 4.013 3.942 4.073 0.073 6 0 "[ . 1 . 2]" 1
119 1 26 ALA H 1 27 GLU H 3.000 . 4.000 2.443 2.254 2.608 . 0 0 "[ . 1 . 2]" 1
120 1 24 GLY H 1 27 GLU H 3.000 . 4.000 4.120 4.087 4.173 0.173 18 0 "[ . 1 . 2]" 1
121 1 27 GLU H 1 28 LYS H 4.000 . 4.000 2.516 2.400 2.729 . 0 0 "[ . 1 . 2]" 1
122 1 26 ALA H 1 28 LYS H 3.000 . 4.000 3.927 3.772 4.032 0.032 19 0 "[ . 1 . 2]" 1
123 1 31 LYS H 1 32 LEU H 3.000 . 4.000 2.572 2.466 2.689 . 0 0 "[ . 1 . 2]" 1
124 1 47 ASP H 1 48 GLU H 4.000 . 5.500 2.724 2.344 3.973 . 0 0 "[ . 1 . 2]" 1
125 1 45 TYR QE 1 48 GLU H 4.000 . 5.500 5.315 4.450 5.511 0.011 6 0 "[ . 1 . 2]" 1
126 1 4 LYS H 1 52 PHE H 4.500 2.800 6.000 4.082 3.499 4.442 . 0 0 "[ . 1 . 2]" 1
127 1 8 ASN H 1 8 ASN HB2 4.500 2.800 6.000 2.922 2.761 3.126 0.039 8 0 "[ . 1 . 2]" 1
128 1 7 LEU HB2 1 8 ASN H 4.500 2.800 6.000 4.013 2.991 4.295 . 0 0 "[ . 1 . 2]" 1
129 1 10 LYS H 1 11 GLN H 4.500 2.800 6.000 3.481 2.803 4.433 . 0 0 "[ . 1 . 2]" 1
130 1 16 ALA H 1 17 ILE H 4.500 2.800 6.000 4.240 3.955 4.488 . 0 0 "[ . 1 . 2]" 1
131 1 19 GLU H 1 20 LEU H 3.000 . 4.000 4.157 4.125 4.197 0.197 11 0 "[ . 1 . 2]" 1
132 1 21 VAL HB 1 22 ASP H 4.500 2.800 6.000 4.065 2.812 4.545 . 0 0 "[ . 1 . 2]" 1
133 1 24 GLY H 1 25 THR H 4.000 . 5.500 2.617 2.530 2.670 . 0 0 "[ . 1 . 2]" 1
134 1 29 TYR H 1 31 LYS H 4.500 2.800 6.000 4.131 4.039 4.290 . 0 0 "[ . 1 . 2]" 1
135 1 30 PHE HB3 1 31 LYS H 4.500 2.800 6.000 3.217 2.960 3.443 . 0 0 "[ . 1 . 2]" 1
136 1 44 THR H 1 45 TYR H 4.500 2.800 6.000 4.476 4.184 4.570 . 0 0 "[ . 1 . 2]" 1
137 1 46 LYS HB3 1 47 ASP H 4.500 2.800 6.000 3.688 2.948 4.202 . 0 0 "[ . 1 . 2]" 1
138 1 49 ILE H 1 51 THR H 4.500 2.800 6.000 4.290 3.780 5.311 . 0 0 "[ . 1 . 2]" 1
139 1 48 GLU H 1 49 ILE H 4.000 . 5.500 2.654 2.112 3.572 . 0 0 "[ . 1 . 2]" 1
140 1 55 THR H 1 56 GLU H 4.500 2.800 6.000 4.557 4.489 4.581 . 0 0 "[ . 1 . 2]" 1
141 1 53 THR H 1 55 THR H 4.500 2.800 6.000 6.035 6.019 6.096 0.096 18 0 "[ . 1 . 2]" 1
142 1 30 PHE HB2 1 31 LYS H 3.000 . 4.000 3.001 2.828 3.241 . 0 0 "[ . 1 . 2]" 1
143 1 2 THR H 1 2 THR HB 3.000 . 4.000 2.888 2.546 3.599 . 0 0 "[ . 1 . 2]" 1
144 1 2 THR HA 1 3 TYR H 3.000 . 4.000 2.155 2.139 2.178 . 0 0 "[ . 1 . 2]" 1
145 1 2 THR MG 1 3 TYR H 3.000 . 4.000 3.341 2.390 4.029 0.029 9 0 "[ . 1 . 2]" 1
146 1 3 TYR H 1 3 TYR HA 4.500 2.800 6.000 2.945 2.930 2.950 . 0 0 "[ . 1 . 2]" 1
147 1 3 TYR H 1 3 TYR QB 3.000 . 4.000 2.370 2.222 2.475 . 0 0 "[ . 1 . 2]" 1
148 1 3 TYR H 1 3 TYR QD 3.000 . 4.000 3.867 3.496 4.046 0.046 17 0 "[ . 1 . 2]" 1
149 1 3 TYR H 1 17 ILE HB 4.500 2.800 6.000 5.702 4.616 6.018 0.018 3 0 "[ . 1 . 2]" 1
150 1 3 TYR H 1 18 LYS H 4.000 . 5.500 3.202 2.777 3.673 . 0 0 "[ . 1 . 2]" 1
151 1 3 TYR H 1 19 GLU H 3.000 . 4.000 4.035 3.996 4.059 0.059 8 0 "[ . 1 . 2]" 1
152 1 4 LYS H 1 4 LYS QG 4.500 2.800 6.000 3.919 3.043 4.145 . 0 0 "[ . 1 . 2]" 1
153 1 4 LYS H 1 4 LYS HA 3.000 . 4.000 2.943 2.931 2.950 . 0 0 "[ . 1 . 2]" 1
154 1 4 LYS H 1 4 LYS QB 3.000 . 4.000 2.441 2.255 2.585 . 0 0 "[ . 1 . 2]" 1
155 1 4 LYS H 1 30 PHE QE 3.000 . 4.000 3.667 2.900 4.037 0.037 14 0 "[ . 1 . 2]" 1
156 1 4 LYS HA 1 5 LEU H 3.000 . 4.000 2.347 2.275 2.398 . 0 0 "[ . 1 . 2]" 1
157 1 4 LYS QB 1 5 LEU H 4.500 2.800 6.000 3.062 2.771 3.410 0.029 3 0 "[ . 1 . 2]" 1
158 1 4 LYS QG 1 5 LEU H 3.000 . 4.000 2.532 1.977 4.002 0.002 10 0 "[ . 1 . 2]" 1
159 1 5 LEU H 1 5 LEU HA 4.500 2.800 6.000 2.930 2.925 2.942 . 0 0 "[ . 1 . 2]" 1
160 1 5 LEU H 1 5 LEU QB 3.000 . 4.000 2.602 2.529 2.663 . 0 0 "[ . 1 . 2]" 1
161 1 5 LEU H 1 30 PHE QE 4.500 2.800 6.000 3.879 3.303 4.707 . 0 0 "[ . 1 . 2]" 1
162 1 5 LEU HA 1 6 ILE H 4.000 . 5.500 2.186 2.152 2.230 . 0 0 "[ . 1 . 2]" 1
163 1 5 LEU QB 1 6 ILE H 3.000 . 4.000 3.359 3.199 3.543 . 0 0 "[ . 1 . 2]" 1
164 1 6 ILE H 1 6 ILE HA 4.500 2.800 6.000 2.911 2.905 2.917 . 0 0 "[ . 1 . 2]" 1
165 1 6 ILE H 1 6 ILE HB 3.000 . 4.000 3.155 3.021 3.268 . 0 0 "[ . 1 . 2]" 1
166 1 6 ILE H 1 53 THR HA 3.000 . 4.000 2.415 2.308 2.502 . 0 0 "[ . 1 . 2]" 1
167 1 7 LEU H 1 7 LEU HA 3.000 . 4.000 2.934 2.924 2.944 . 0 0 "[ . 1 . 2]" 1
168 1 7 LEU H 1 7 LEU QB 3.000 . 4.000 2.607 2.455 3.156 . 0 0 "[ . 1 . 2]" 1
169 1 7 LEU H 1 7 LEU MD1 3.000 . 4.000 2.112 1.926 2.663 . 0 0 "[ . 1 . 2]" 1
170 1 7 LEU H 1 14 GLU H 3.000 . 4.000 2.515 2.303 2.707 . 0 0 "[ . 1 . 2]" 1
171 1 7 LEU H 1 15 GLU HA 4.000 . 5.500 4.101 3.630 4.549 . 0 0 "[ . 1 . 2]" 1
172 1 7 LEU HA 1 8 ASN H 3.000 . 4.000 2.162 2.128 2.211 . 0 0 "[ . 1 . 2]" 1
173 1 7 LEU QB 1 8 ASN H 4.500 2.800 6.000 3.072 2.850 3.359 . 0 0 "[ . 1 . 2]" 1
174 1 8 ASN H 1 8 ASN HA 3.000 . 4.000 2.947 2.936 2.951 . 0 0 "[ . 1 . 2]" 1
175 1 8 ASN H 1 8 ASN HB3 3.000 . 4.000 2.808 2.555 3.804 . 0 0 "[ . 1 . 2]" 1
176 1 8 ASN H 1 54 VAL HB 3.000 . 4.000 3.944 3.793 4.038 0.038 19 0 "[ . 1 . 2]" 1
177 1 8 ASN H 1 54 VAL H 3.000 . 4.000 3.549 3.368 3.836 . 0 0 "[ . 1 . 2]" 1
178 1 8 ASN H 1 55 THR H 3.000 . 4.000 4.069 4.043 4.104 0.104 15 0 "[ . 1 . 2]" 1
179 1 8 ASN HA 1 9 LEU H 3.000 . 4.000 2.149 2.134 2.185 . 0 0 "[ . 1 . 2]" 1
180 1 9 LEU H 1 9 LEU HA 3.000 . 4.000 2.929 2.886 2.949 . 0 0 "[ . 1 . 2]" 1
181 1 9 LEU H 1 9 LEU MD1 3.000 . 4.000 3.750 2.159 4.017 0.017 9 0 "[ . 1 . 2]" 1
182 1 9 LEU H 1 9 LEU HG 3.000 . 4.000 2.674 2.038 4.028 0.028 1 0 "[ . 1 . 2]" 1
183 1 9 LEU HA 1 10 LYS H 3.000 . 4.000 2.955 2.147 3.572 . 0 0 "[ . 1 . 2]" 1
184 1 10 LYS H 1 10 LYS QB 3.000 . 4.000 2.661 2.068 3.414 . 0 0 "[ . 1 . 2]" 1
185 1 10 LYS H 1 10 LYS QG 3.000 . 4.000 3.268 1.969 3.976 . 0 0 "[ . 1 . 2]" 1
186 1 11 GLN H 1 11 GLN HA 3.000 . 4.000 2.770 2.269 2.950 . 0 0 "[ . 1 . 2]" 1
187 1 11 GLN H 1 11 GLN HB3 3.000 . 4.000 3.408 2.670 4.034 0.034 11 0 "[ . 1 . 2]" 1
188 1 11 GLN H 1 11 GLN HB2 3.000 . 4.000 3.018 2.108 3.919 . 0 0 "[ . 1 . 2]" 1
189 1 11 GLN H 1 12 ALA H 3.000 . 4.000 2.674 1.949 3.999 . 0 0 "[ . 1 . 2]" 1
190 1 11 GLN HB2 1 12 ALA H 3.000 . 4.000 3.162 1.995 3.896 . 0 0 "[ . 1 . 2]" 1
191 1 12 ALA H 1 12 ALA HA 3.000 . 4.000 2.835 2.281 2.935 . 0 0 "[ . 1 . 2]" 1
192 1 12 ALA H 1 12 ALA MB 3.000 . 4.000 2.371 2.094 2.904 . 0 0 "[ . 1 . 2]" 1
193 1 12 ALA HA 1 13 LYS H 2.500 . 3.000 2.353 2.145 2.868 . 0 0 "[ . 1 . 2]" 1
194 1 13 LYS H 1 13 LYS QB 2.500 . 3.000 2.645 2.100 3.033 0.033 20 0 "[ . 1 . 2]" 1
195 1 13 LYS H 1 13 LYS QG 3.000 . 4.000 2.646 1.932 4.081 0.081 17 0 "[ . 1 . 2]" 1
196 1 7 LEU HA 1 14 GLU H 3.000 . 4.000 4.148 4.089 4.215 0.215 16 0 "[ . 1 . 2]" 1
197 1 8 ASN H 1 14 GLU H 4.500 2.800 6.000 4.553 4.337 4.820 . 0 0 "[ . 1 . 2]" 1
198 1 9 LEU H 1 14 GLU H 4.000 . 5.500 4.940 4.473 5.358 . 0 0 "[ . 1 . 2]" 1
199 1 13 LYS HA 1 14 GLU H 3.000 . 4.000 2.338 2.195 2.424 . 0 0 "[ . 1 . 2]" 1
200 1 14 GLU H 1 14 GLU HA 3.000 . 4.000 2.938 2.911 2.954 . 0 0 "[ . 1 . 2]" 1
201 1 14 GLU H 1 14 GLU HB3 3.000 . 4.000 3.567 3.206 3.806 . 0 0 "[ . 1 . 2]" 1
202 1 14 GLU H 1 14 GLU HB2 3.000 . 4.000 2.426 2.186 2.817 . 0 0 "[ . 1 . 2]" 1
203 1 14 GLU HB3 1 15 GLU H 2.500 . 3.000 2.712 2.416 3.034 0.034 14 0 "[ . 1 . 2]" 1
204 1 15 GLU HA 1 16 ALA H 3.000 . 4.000 2.208 2.128 2.309 . 0 0 "[ . 1 . 2]" 1
205 1 16 ALA H 1 16 ALA MB 3.000 . 4.000 2.757 2.485 2.912 . 0 0 "[ . 1 . 2]" 1
206 1 16 ALA HA 1 17 ILE H 3.000 . 4.000 2.247 2.151 2.366 . 0 0 "[ . 1 . 2]" 1
207 1 16 ALA MB 1 17 ILE H 3.000 . 4.000 2.831 2.465 3.330 . 0 0 "[ . 1 . 2]" 1
208 1 17 ILE H 1 17 ILE HA 4.500 2.800 6.000 2.944 2.933 2.950 . 0 0 "[ . 1 . 2]" 1
209 1 17 ILE H 1 17 ILE HB 3.000 . 4.000 3.313 2.706 3.810 . 0 0 "[ . 1 . 2]" 1
210 1 17 ILE H 1 17 ILE MG 3.000 . 4.000 3.494 2.938 3.965 . 0 0 "[ . 1 . 2]" 1
211 1 17 ILE H 1 30 PHE QE 4.500 2.800 6.000 4.720 3.820 5.600 . 0 0 "[ . 1 . 2]" 1
212 1 17 ILE HA 1 18 LYS H 3.000 . 4.000 2.157 2.132 2.203 . 0 0 "[ . 1 . 2]" 1
213 1 17 ILE HB 1 18 LYS H 4.000 . 5.500 3.643 3.088 4.034 . 0 0 "[ . 1 . 2]" 1
214 1 18 LYS H 1 18 LYS HB3 4.000 . 5.500 3.148 2.793 3.226 . 0 0 "[ . 1 . 2]" 1
215 1 18 LYS H 1 18 LYS QD 3.000 . 4.000 4.023 3.969 4.062 0.062 13 0 "[ . 1 . 2]" 1
216 1 18 LYS H 1 19 GLU HA 4.500 2.800 6.000 4.589 4.522 4.635 . 0 0 "[ . 1 . 2]" 1
217 1 18 LYS H 1 30 PHE QE 4.500 2.800 6.000 3.250 2.782 3.661 0.018 17 0 "[ . 1 . 2]" 1
218 1 17 ILE MG 1 19 GLU H 4.500 2.800 6.000 5.081 3.739 6.035 0.035 10 0 "[ . 1 . 2]" 1
219 1 18 LYS HA 1 19 GLU H 3.000 . 4.000 2.143 2.131 2.158 . 0 0 "[ . 1 . 2]" 1
220 1 18 LYS HB3 1 19 GLU H 4.000 . 5.500 4.167 3.960 4.473 . 0 0 "[ . 1 . 2]" 1
221 1 19 GLU H 1 19 GLU QB 3.000 . 4.000 2.698 2.330 2.978 . 0 0 "[ . 1 . 2]" 1
222 1 3 TYR QD 1 20 LEU H 3.000 . 4.000 3.941 3.668 4.057 0.057 17 0 "[ . 1 . 2]" 1
223 1 19 GLU HA 1 20 LEU H 3.000 . 4.000 2.135 2.120 2.147 . 0 0 "[ . 1 . 2]" 1
224 1 20 LEU H 1 20 LEU HA 3.000 . 4.000 2.937 2.924 2.946 . 0 0 "[ . 1 . 2]" 1
225 1 20 LEU H 1 20 LEU QB 3.000 . 4.000 2.302 2.203 2.582 . 0 0 "[ . 1 . 2]" 1
226 1 20 LEU H 1 20 LEU MD1 3.000 . 4.000 3.283 2.632 4.015 0.015 1 0 "[ . 1 . 2]" 1
227 1 20 LEU QB 1 21 VAL H 3.000 . 4.000 2.044 1.884 2.440 . 0 0 "[ . 1 . 2]" 1
228 1 21 VAL H 1 21 VAL HA 3.000 . 4.000 2.882 2.790 2.942 . 0 0 "[ . 1 . 2]" 1
229 1 21 VAL H 1 21 VAL HB 3.000 . 4.000 3.211 2.513 3.719 . 0 0 "[ . 1 . 2]" 1
230 1 21 VAL H 1 21 VAL MG1 3.000 . 4.000 2.441 1.957 3.773 . 0 0 "[ . 1 . 2]" 1
231 1 21 VAL H 1 22 ASP H 3.000 . 4.000 2.628 2.474 2.823 . 0 0 "[ . 1 . 2]" 1
232 1 21 VAL HA 1 22 ASP H 3.000 . 4.000 3.297 3.049 3.572 . 0 0 "[ . 1 . 2]" 1
233 1 22 ASP H 1 22 ASP HA 3.000 . 4.000 2.874 2.775 2.940 . 0 0 "[ . 1 . 2]" 1
234 1 22 ASP H 1 23 ALA MB 4.500 2.800 6.000 5.219 4.863 5.407 . 0 0 "[ . 1 . 2]" 1
235 1 22 ASP H 1 23 ALA H 3.000 . 4.000 4.061 3.204 4.142 0.142 7 0 "[ . 1 . 2]" 1
236 1 23 ALA HA 1 24 GLY H 3.000 . 4.000 3.291 3.188 3.377 . 0 0 "[ . 1 . 2]" 1
237 1 23 ALA MB 1 24 GLY H 3.000 . 4.000 3.294 3.131 3.429 . 0 0 "[ . 1 . 2]" 1
238 1 24 GLY H 1 24 GLY QA 2.500 . 3.000 2.248 2.241 2.256 . 0 0 "[ . 1 . 2]" 1
239 1 25 THR H 1 25 THR HA 2.500 . 3.000 2.785 2.749 2.806 . 0 0 "[ . 1 . 2]" 1
240 1 25 THR H 1 25 THR MG 3.000 . 4.000 3.037 2.202 3.726 . 0 0 "[ . 1 . 2]" 1
241 1 25 THR H 1 26 ALA H . 2.800 4.000 2.699 2.647 2.761 0.153 15 0 "[ . 1 . 2]" 1
242 1 25 THR H 1 27 GLU H 3.000 . 4.000 4.088 4.032 4.155 0.155 8 0 "[ . 1 . 2]" 1
243 1 23 ALA MB 1 26 ALA H 4.000 . 5.500 4.959 4.849 5.060 . 0 0 "[ . 1 . 2]" 1
244 1 25 THR HB 1 26 ALA H 3.000 . 4.000 3.250 2.602 3.853 . 0 0 "[ . 1 . 2]" 1
245 1 26 ALA H 1 26 ALA HA 3.000 . 4.000 2.864 2.820 2.898 . 0 0 "[ . 1 . 2]" 1
246 1 26 ALA H 1 26 ALA MB 3.000 . 4.000 2.156 2.082 2.275 . 0 0 "[ . 1 . 2]" 1
247 1 26 ALA HA 1 27 GLU H 3.000 . 4.000 3.527 3.501 3.554 . 0 0 "[ . 1 . 2]" 1
248 1 27 GLU H 1 27 GLU HA 3.000 . 4.000 2.858 2.784 2.897 . 0 0 "[ . 1 . 2]" 1
249 1 27 GLU H 1 52 PHE QE 4.500 2.800 6.000 5.670 5.406 6.008 0.008 4 0 "[ . 1 . 2]" 1
250 1 28 LYS H 1 28 LYS HA 3.000 . 4.000 2.864 2.811 2.898 . 0 0 "[ . 1 . 2]" 1
251 1 28 LYS H 1 28 LYS QB 3.000 . 4.000 2.293 2.058 2.591 . 0 0 "[ . 1 . 2]" 1
252 1 28 LYS H 1 30 PHE H 3.000 . 4.000 4.005 3.904 4.028 0.028 10 0 "[ . 1 . 2]" 1
253 1 28 LYS QB 1 29 TYR H 3.000 . 4.000 2.412 2.306 2.565 . 0 0 "[ . 1 . 2]" 1
254 1 29 TYR H 1 29 TYR HA 3.000 . 4.000 2.776 2.758 2.793 . 0 0 "[ . 1 . 2]" 1
255 1 29 TYR H 1 29 TYR HB3 3.000 . 4.000 2.963 2.547 3.210 . 0 0 "[ . 1 . 2]" 1
256 1 29 TYR H 1 29 TYR HB2 3.000 . 4.000 2.192 2.078 2.510 . 0 0 "[ . 1 . 2]" 1
257 1 29 TYR H 1 30 PHE H 3.000 2.800 4.000 2.794 2.756 2.871 0.044 16 0 "[ . 1 . 2]" 1
258 1 30 PHE H 1 30 PHE HA 3.000 . 4.000 2.831 2.797 2.887 . 0 0 "[ . 1 . 2]" 1
259 1 30 PHE H 1 30 PHE QB 3.000 . 4.000 2.105 2.054 2.169 . 0 0 "[ . 1 . 2]" 1
260 1 30 PHE H 1 30 PHE QD 4.500 2.800 6.000 3.448 2.923 3.911 . 0 0 "[ . 1 . 2]" 1
261 1 31 LYS H 1 31 LYS HA 3.000 . 4.000 2.830 2.796 2.860 . 0 0 "[ . 1 . 2]" 1
262 1 31 LYS H 1 31 LYS QG 3.000 . 4.000 3.653 2.770 3.986 . 0 0 "[ . 1 . 2]" 1
263 1 30 PHE HA 1 32 LEU H 4.500 2.800 6.000 4.187 3.980 4.555 . 0 0 "[ . 1 . 2]" 1
264 1 32 LEU H 1 32 LEU HA 3.000 . 4.000 2.830 2.796 2.860 . 0 0 "[ . 1 . 2]" 1
265 1 32 LEU H 1 32 LEU QB 3.000 . 4.000 2.158 2.031 2.364 . 0 0 "[ . 1 . 2]" 1
266 1 32 LEU H 1 32 LEU MD1 4.500 2.800 6.000 3.677 2.798 4.263 0.002 3 0 "[ . 1 . 2]" 1
267 1 30 PHE HA 1 33 ILE H 4.500 2.800 6.000 3.736 3.561 3.914 . 0 0 "[ . 1 . 2]" 1
268 1 32 LEU HA 1 33 ILE H 4.500 2.800 6.000 3.569 3.548 3.573 . 0 0 "[ . 1 . 2]" 1
269 1 32 LEU HB2 1 33 ILE H 4.500 2.800 6.000 3.333 2.794 3.879 0.006 5 0 "[ . 1 . 2]" 1
270 1 33 ILE H 1 33 ILE HA 4.500 2.800 6.000 2.783 2.769 2.800 0.031 9 0 "[ . 1 . 2]" 1
271 1 33 ILE H 1 33 ILE HB 3.000 . 4.000 2.496 2.249 2.525 . 0 0 "[ . 1 . 2]" 1
272 1 33 ILE H 1 33 ILE MD 3.000 . 4.000 3.972 3.822 4.011 0.011 14 0 "[ . 1 . 2]" 1
273 1 33 ILE H 1 34 ALA H 4.500 2.800 6.000 2.780 2.756 2.798 0.044 12 0 "[ . 1 . 2]" 1
274 1 31 LYS HA 1 34 ALA H 3.000 . 4.000 3.745 3.539 3.911 . 0 0 "[ . 1 . 2]" 1
275 1 33 ILE HB 1 34 ALA H 3.000 . 4.000 3.838 2.871 4.042 0.042 9 0 "[ . 1 . 2]" 1
276 1 34 ALA H 1 34 ALA HA 3.000 . 4.000 2.810 2.774 2.857 . 0 0 "[ . 1 . 2]" 1
277 1 34 ALA H 1 34 ALA MB 3.000 . 4.000 2.174 2.093 2.234 . 0 0 "[ . 1 . 2]" 1
278 1 32 LEU HA 1 35 ASN H 4.000 . 5.500 3.627 3.398 3.932 . 0 0 "[ . 1 . 2]" 1
279 1 34 ALA MB 1 35 ASN H 3.000 . 4.000 2.602 2.144 2.867 . 0 0 "[ . 1 . 2]" 1
280 1 35 ASN H 1 35 ASN HA 3.000 . 4.000 2.820 2.754 2.888 . 0 0 "[ . 1 . 2]" 1
281 1 35 ASN H 1 35 ASN QB 3.000 . 4.000 2.168 2.045 2.644 . 0 0 "[ . 1 . 2]" 1
282 1 33 ILE HA 1 36 ALA H 4.500 2.800 6.000 3.486 3.180 3.719 . 0 0 "[ . 1 . 2]" 1
283 1 35 ASN H 1 36 ALA H 3.000 . 4.000 2.612 2.366 2.841 . 0 0 "[ . 1 . 2]" 1
284 1 37 LYS H 1 37 LYS HA 3.000 . 4.000 2.862 2.802 2.945 . 0 0 "[ . 1 . 2]" 1
285 1 37 LYS H 1 37 LYS QG 3.000 . 4.000 2.963 2.156 3.485 . 0 0 "[ . 1 . 2]" 1
286 1 37 LYS H 1 38 THR H 3.000 . 4.000 2.953 2.155 3.155 . 0 0 "[ . 1 . 2]" 1
287 1 37 LYS QB 1 38 THR H 3.000 . 4.000 2.120 1.947 3.503 . 0 0 "[ . 1 . 2]" 1
288 1 38 THR H 1 38 THR HA 3.000 . 4.000 2.887 2.785 2.928 . 0 0 "[ . 1 . 2]" 1
289 1 38 THR H 1 38 THR MG 3.000 . 4.000 3.508 2.360 4.018 0.018 5 0 "[ . 1 . 2]" 1
290 1 39 VAL H 1 39 VAL HA 2.500 . 3.000 2.844 2.291 2.943 . 0 0 "[ . 1 . 2]" 1
291 1 39 VAL H 1 39 VAL HB 3.000 . 4.000 3.803 3.003 4.018 0.018 10 0 "[ . 1 . 2]" 1
292 1 39 VAL HA 1 40 GLU H 3.000 . 4.000 2.224 2.137 2.834 . 0 0 "[ . 1 . 2]" 1
293 1 39 VAL H 1 40 GLU H 3.000 . 4.000 3.663 2.593 4.077 0.077 1 0 "[ . 1 . 2]" 1
294 1 40 GLU H 1 40 GLU HA 4.500 2.800 6.000 2.876 2.800 2.950 0.000 4 0 "[ . 1 . 2]" 1
295 1 40 GLU H 1 40 GLU HB3 4.000 . 5.500 3.462 3.073 3.862 . 0 0 "[ . 1 . 2]" 1
296 1 40 GLU H 1 40 GLU HB2 3.000 . 4.000 3.053 2.507 3.936 . 0 0 "[ . 1 . 2]" 1
297 1 40 GLU HA 1 41 GLY H 3.000 . 4.000 2.942 2.178 3.549 . 0 0 "[ . 1 . 2]" 1
298 1 40 GLU HB3 1 41 GLY H 3.000 . 4.000 3.836 2.691 4.079 0.079 17 0 "[ . 1 . 2]" 1
299 1 40 GLU HB2 1 41 GLY H 4.500 2.800 6.000 4.138 2.794 4.629 0.006 3 0 "[ . 1 . 2]" 1
300 1 40 GLU H 1 41 GLY H 3.000 . 4.000 2.382 1.899 3.881 . 0 0 "[ . 1 . 2]" 1
301 1 41 GLY H 1 41 GLY HA3 3.000 . 4.000 2.586 2.297 2.915 . 0 0 "[ . 1 . 2]" 1
302 1 41 GLY H 1 41 GLY HA2 3.000 . 4.000 2.865 2.657 2.957 . 0 0 "[ . 1 . 2]" 1
303 1 41 GLY H 1 42 VAL H 3.000 . 4.000 3.956 3.695 4.040 0.040 2 0 "[ . 1 . 2]" 1
304 1 41 GLY HA3 1 42 VAL H 2.500 . 3.000 2.153 2.126 2.190 . 0 0 "[ . 1 . 2]" 1
305 1 42 VAL H 1 42 VAL HA 3.000 . 4.000 2.938 2.906 2.948 . 0 0 "[ . 1 . 2]" 1
306 1 42 VAL H 1 42 VAL HB 2.500 . 3.000 2.929 2.755 3.024 0.024 10 0 "[ . 1 . 2]" 1
307 1 42 VAL H 1 42 VAL MG1 3.000 . 4.000 2.011 1.921 2.188 . 0 0 "[ . 1 . 2]" 1
308 1 42 VAL HA 1 43 TRP H 3.000 . 4.000 2.227 2.170 2.243 . 0 0 "[ . 1 . 2]" 1
309 1 42 VAL MG1 1 43 TRP H 3.000 . 4.000 3.747 3.709 3.934 . 0 0 "[ . 1 . 2]" 1
310 1 42 VAL H 1 43 TRP H 4.000 . 5.500 4.512 4.476 4.581 . 0 0 "[ . 1 . 2]" 1
311 1 43 TRP H 1 43 TRP HA 4.500 2.800 6.000 2.933 2.904 2.946 . 0 0 "[ . 1 . 2]" 1
312 1 43 TRP H 1 43 TRP QB 3.000 . 4.000 2.279 2.218 2.368 . 0 0 "[ . 1 . 2]" 1
313 1 43 TRP H 1 43 TRP HD1 3.000 . 4.000 3.118 2.760 3.441 . 0 0 "[ . 1 . 2]" 1
314 1 43 TRP HA 1 44 THR H 3.000 . 4.000 2.163 2.138 2.280 . 0 0 "[ . 1 . 2]" 1
315 1 43 TRP QB 1 44 THR H 3.000 . 4.000 3.338 2.804 3.646 . 0 0 "[ . 1 . 2]" 1
316 1 43 TRP H 1 44 THR H 4.500 2.800 6.000 4.379 4.179 4.582 . 0 0 "[ . 1 . 2]" 1
317 1 44 THR H 1 44 THR HA 3.000 . 4.000 2.939 2.912 2.949 . 0 0 "[ . 1 . 2]" 1
318 1 44 THR H 1 44 THR HB 3.000 . 4.000 3.128 2.533 3.658 . 0 0 "[ . 1 . 2]" 1
319 1 44 THR H 1 44 THR MG 3.000 . 4.000 3.426 1.942 4.001 0.001 20 0 "[ . 1 . 2]" 1
320 1 44 THR H 1 54 VAL HA 4.500 2.800 6.000 3.156 2.789 3.557 0.011 1 0 "[ . 1 . 2]" 1
321 1 44 THR HA 1 45 TYR H 3.000 . 4.000 2.333 2.149 2.595 . 0 0 "[ . 1 . 2]" 1
322 1 44 THR HB 1 45 TYR H 3.000 . 4.000 3.295 2.323 3.883 . 0 0 "[ . 1 . 2]" 1
323 1 44 THR MG 1 45 TYR H 3.000 . 4.000 2.797 1.923 3.902 . 0 0 "[ . 1 . 2]" 1
324 1 45 TYR H 1 45 TYR HA 3.000 . 4.000 2.915 2.864 2.946 . 0 0 "[ . 1 . 2]" 1
325 1 45 TYR H 1 45 TYR HB3 4.000 . 5.500 2.814 2.518 3.095 . 0 0 "[ . 1 . 2]" 1
326 1 45 TYR H 1 45 TYR HB2 4.000 . 5.500 3.302 3.021 3.487 . 0 0 "[ . 1 . 2]" 1
327 1 45 TYR HA 1 46 LYS H 3.000 . 4.000 2.240 2.145 2.349 . 0 0 "[ . 1 . 2]" 1
328 1 46 LYS H 1 46 LYS HA 4.500 2.800 6.000 2.938 2.921 2.948 . 0 0 "[ . 1 . 2]" 1
329 1 46 LYS H 1 46 LYS HB3 4.500 2.800 6.000 3.428 2.944 3.864 . 0 0 "[ . 1 . 2]" 1
330 1 46 LYS H 1 46 LYS HB2 3.000 . 4.000 2.565 2.250 2.943 . 0 0 "[ . 1 . 2]" 1
331 1 46 LYS HA 1 47 ASP H 3.000 . 4.000 2.151 2.133 2.228 . 0 0 "[ . 1 . 2]" 1
332 1 46 LYS H 1 47 ASP H 4.500 2.800 6.000 4.242 3.946 4.494 . 0 0 "[ . 1 . 2]" 1
333 1 47 ASP H 1 47 ASP HA 3.000 . 4.000 2.895 2.834 2.927 . 0 0 "[ . 1 . 2]" 1
334 1 47 ASP H 1 47 ASP HB3 3.000 . 4.000 2.936 2.603 3.676 . 0 0 "[ . 1 . 2]" 1
335 1 47 ASP H 1 47 ASP HB2 3.000 . 4.000 2.979 2.166 3.658 . 0 0 "[ . 1 . 2]" 1
336 1 46 LYS HB2 1 48 GLU H 4.500 2.800 6.000 4.255 2.855 5.262 . 0 0 "[ . 1 . 2]" 1
337 1 48 GLU H 1 48 GLU HA 3.000 . 4.000 2.843 2.765 2.924 . 0 0 "[ . 1 . 2]" 1
338 1 48 GLU H 1 48 GLU QB 3.000 . 4.000 2.320 2.100 3.412 . 0 0 "[ . 1 . 2]" 1
339 1 48 GLU H 1 48 GLU QG 3.000 . 4.000 3.207 2.261 4.026 0.026 4 0 "[ . 1 . 2]" 1
340 1 47 ASP H 1 49 ILE H 4.500 2.800 6.000 4.909 4.156 5.569 . 0 0 "[ . 1 . 2]" 1
341 1 48 GLU HA 1 49 ILE H 3.000 . 4.000 3.429 2.541 3.567 . 0 0 "[ . 1 . 2]" 1
342 1 48 GLU QB 1 49 ILE H 3.000 . 4.000 2.740 2.039 3.921 . 0 0 "[ . 1 . 2]" 1
343 1 49 ILE H 1 49 ILE HB 3.000 . 4.000 3.628 2.735 3.944 . 0 0 "[ . 1 . 2]" 1
344 1 49 ILE H 1 49 ILE MD 3.000 . 4.000 2.601 1.908 4.147 0.147 20 0 "[ . 1 . 2]" 1
345 1 49 ILE H 1 50 LYS H 3.000 . 4.000 2.196 1.974 2.778 . 0 0 "[ . 1 . 2]" 1
346 1 49 ILE HA 1 50 LYS H 4.000 . 5.500 2.984 2.559 3.456 . 0 0 "[ . 1 . 2]" 1
347 1 49 ILE MD 1 50 LYS H 3.000 . 4.000 3.834 3.377 4.114 0.114 16 0 "[ . 1 . 2]" 1
348 1 50 LYS H 1 50 LYS HA 3.000 . 4.000 2.276 2.266 2.288 . 0 0 "[ . 1 . 2]" 1
349 1 50 LYS H 1 50 LYS QB 3.000 . 4.000 3.227 3.085 3.408 . 0 0 "[ . 1 . 2]" 1
350 1 50 LYS H 1 50 LYS QE 3.000 . 4.000 3.035 2.431 3.818 . 0 0 "[ . 1 . 2]" 1
351 1 50 LYS H 1 51 THR H 3.000 . 4.000 3.286 2.867 3.503 . 0 0 "[ . 1 . 2]" 1
352 1 45 TYR QE 1 51 THR H 4.500 2.800 6.000 3.413 2.792 3.777 0.008 17 0 "[ . 1 . 2]" 1
353 1 50 LYS HA 1 51 THR H 3.000 . 4.000 2.302 2.228 2.428 . 0 0 "[ . 1 . 2]" 1
354 1 51 THR H 1 51 THR HB 4.500 2.800 6.000 3.360 2.799 3.936 0.001 6 0 "[ . 1 . 2]" 1
355 1 51 THR H 1 51 THR MG 3.000 . 4.000 3.159 2.155 3.953 . 0 0 "[ . 1 . 2]" 1
356 1 51 THR H 1 52 PHE QD 4.500 2.800 6.000 5.739 5.349 5.946 . 0 0 "[ . 1 . 2]" 1
357 1 30 PHE QE 1 52 PHE H 4.500 2.800 6.000 4.504 3.914 5.295 . 0 0 "[ . 1 . 2]" 1
358 1 51 THR MG 1 52 PHE H 3.000 . 4.000 3.650 2.638 4.067 0.067 10 0 "[ . 1 . 2]" 1
359 1 52 PHE H 1 52 PHE HA 3.000 . 4.000 2.922 2.909 2.939 . 0 0 "[ . 1 . 2]" 1
360 1 52 PHE H 1 52 PHE QB 3.000 . 4.000 2.182 2.140 2.259 . 0 0 "[ . 1 . 2]" 1
361 1 52 PHE H 1 52 PHE QD 3.000 . 4.000 3.903 3.635 4.032 0.032 19 0 "[ . 1 . 2]" 1
362 1 52 PHE HA 1 53 THR H 3.000 . 4.000 2.272 2.195 2.329 . 0 0 "[ . 1 . 2]" 1
363 1 52 PHE QB 1 53 THR H 4.500 2.800 6.000 3.121 2.943 3.370 . 0 0 "[ . 1 . 2]" 1
364 1 53 THR H 1 53 THR HA 4.500 2.800 6.000 2.920 2.914 2.934 . 0 0 "[ . 1 . 2]" 1
365 1 53 THR H 1 53 THR HB 3.000 . 4.000 3.800 3.746 3.838 . 0 0 "[ . 1 . 2]" 1
366 1 53 THR H 1 53 THR MG 4.500 2.800 6.000 3.334 3.161 3.490 . 0 0 "[ . 1 . 2]" 1
367 1 6 ILE H 1 54 VAL H 4.500 2.800 6.000 4.048 3.842 4.198 . 0 0 "[ . 1 . 2]" 1
368 1 53 THR HA 1 54 VAL H 3.000 . 4.000 2.199 2.152 2.257 . 0 0 "[ . 1 . 2]" 1
369 1 53 THR HB 1 54 VAL H 4.500 2.800 6.000 2.999 2.792 3.199 0.008 18 0 "[ . 1 . 2]" 1
370 1 54 VAL H 1 54 VAL HA 3.000 . 4.000 2.947 2.937 2.950 . 0 0 "[ . 1 . 2]" 1
371 1 54 VAL H 1 54 VAL HB 3.000 . 4.000 2.736 2.692 2.770 . 0 0 "[ . 1 . 2]" 1
372 1 54 VAL H 1 54 VAL MG2 4.000 . 5.500 2.663 2.530 2.828 . 0 0 "[ . 1 . 2]" 1
373 1 54 VAL HA 1 55 THR H 3.000 . 4.000 2.181 2.176 2.190 . 0 0 "[ . 1 . 2]" 1
374 1 55 THR H 1 55 THR HA 4.500 2.800 6.000 2.921 2.901 2.930 . 0 0 "[ . 1 . 2]" 1
375 1 55 THR H 1 55 THR HB 3.000 . 4.000 2.691 2.481 3.481 . 0 0 "[ . 1 . 2]" 1
376 1 55 THR HA 1 56 GLU H 3.000 . 4.000 2.340 2.163 2.426 . 0 0 "[ . 1 . 2]" 1
377 1 55 THR MG 1 56 GLU H 3.000 . 4.000 2.115 1.874 3.200 . 0 0 "[ . 1 . 2]" 1
378 1 56 GLU H 1 56 GLU HA 3.000 . 4.000 2.787 2.272 2.945 . 0 0 "[ . 1 . 2]" 1
379 1 56 GLU H 1 56 GLU QB 3.000 . 4.000 2.551 2.065 3.315 . 0 0 "[ . 1 . 2]" 1
380 1 3 TYR QB 1 3 TYR QD 2.500 . 3.000 2.137 2.131 2.143 . 0 0 "[ . 1 . 2]" 1
381 1 3 TYR QD 1 26 ALA HA 4.500 2.800 6.000 5.356 4.821 5.911 . 0 0 "[ . 1 . 2]" 1
382 1 26 ALA MB 1 29 TYR QD 4.500 2.800 6.000 5.567 5.055 6.008 0.008 13 0 "[ . 1 . 2]" 1
383 1 28 LYS H 1 52 PHE QD 4.500 2.800 6.000 6.046 6.009 6.082 0.082 10 0 "[ . 1 . 2]" 1
384 1 29 TYR HB3 1 29 TYR QD 2.500 . 3.000 2.463 2.288 2.698 . 0 0 "[ . 1 . 2]" 1
385 1 29 TYR HB2 1 29 TYR QD 2.500 . 3.000 2.391 2.276 2.705 . 0 0 "[ . 1 . 2]" 1
386 1 3 TYR QD 1 30 PHE QB 4.500 2.800 6.000 4.353 3.927 5.170 . 0 0 "[ . 1 . 2]" 1
387 1 29 TYR QD 1 30 PHE HB2 4.500 2.800 6.000 5.505 4.397 6.004 0.004 4 0 "[ . 1 . 2]" 1
388 1 3 TYR QD 1 30 PHE QD 4.500 2.800 6.000 2.909 2.771 3.502 0.029 12 0 "[ . 1 . 2]" 1
389 1 30 PHE QD 1 52 PHE QD 4.500 2.800 6.000 4.143 3.760 4.726 . 0 0 "[ . 1 . 2]" 1
390 1 31 LYS QG 1 43 TRP HZ2 4.000 2.800 5.000 4.033 3.647 4.705 . 0 0 "[ . 1 . 2]" 1
391 1 41 GLY HA2 1 43 TRP HD1 4.500 2.800 6.000 5.940 5.395 6.026 0.026 12 0 "[ . 1 . 2]" 1
392 1 43 TRP QB 1 43 TRP HD1 4.000 2.800 5.000 2.818 2.753 2.931 0.047 8 0 "[ . 1 . 2]" 1
393 1 43 TRP QB 1 43 TRP HZ2 4.500 2.800 6.000 5.584 5.570 5.597 . 0 0 "[ . 1 . 2]" 1
394 1 45 TYR HB2 1 45 TYR QE 4.500 2.800 6.000 4.433 4.394 4.483 . 0 0 "[ . 1 . 2]" 1
395 1 45 TYR QE 1 52 PHE QE 3.000 2.800 4.000 3.938 3.713 4.021 0.021 9 0 "[ . 1 . 2]" 1
396 1 3 TYR QD 1 50 LYS QB 4.500 2.800 6.000 3.124 2.841 3.690 . 0 0 "[ . 1 . 2]" 1
397 1 52 PHE QB 1 52 PHE QD 2.500 . 3.000 2.166 2.145 2.197 . 0 0 "[ . 1 . 2]" 1
398 1 3 TYR QD 1 52 PHE QD 4.500 2.800 6.000 4.241 3.831 4.493 . 0 0 "[ . 1 . 2]" 1
399 1 3 TYR QD 1 52 PHE QE 4.500 2.800 6.000 5.995 5.649 6.041 0.041 14 0 "[ . 1 . 2]" 1
400 1 45 TYR QE 1 47 ASP H 4.500 2.800 6.000 4.117 3.239 4.718 . 0 0 "[ . 1 . 2]" 1
401 1 45 TYR HB3 1 52 PHE QE 4.000 2.800 5.000 4.027 3.391 4.675 . 0 0 "[ . 1 . 2]" 1
402 1 30 PHE QD 1 52 PHE QB 4.500 2.800 6.000 3.338 2.752 4.095 0.048 2 0 "[ . 1 . 2]" 1
403 1 5 LEU QB 1 30 PHE QE 4.500 2.800 6.000 2.829 2.759 3.040 0.041 12 0 "[ . 1 . 2]" 1
404 1 27 GLU HA 1 52 PHE QE 4.500 2.800 6.000 3.679 3.076 4.200 . 0 0 "[ . 1 . 2]" 1
405 1 27 GLU HA 1 52 PHE QD 4.500 2.800 6.000 2.947 2.797 3.084 0.003 9 0 "[ . 1 . 2]" 1
406 1 3 TYR QD 1 22 ASP HA 4.500 2.800 6.000 6.032 5.867 6.083 0.083 12 0 "[ . 1 . 2]" 1
407 1 34 ALA HA 1 43 TRP HZ2 4.500 2.800 6.000 5.519 4.681 6.018 0.018 8 0 "[ . 1 . 2]" 1
408 1 41 GLY H 1 43 TRP HD1 4.500 2.800 6.000 4.501 3.831 5.419 . 0 0 "[ . 1 . 2]" 1
409 1 43 TRP HE1 1 54 VAL MG2 4.500 2.800 6.000 3.547 3.060 4.448 . 0 0 "[ . 1 . 2]" 1
410 1 34 ALA H 1 43 TRP HH2 4.500 2.800 6.000 4.668 3.986 5.330 . 0 0 "[ . 1 . 2]" 1
stop_
save_
save_distance_constraint_statistics_2
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 2
_Distance_constraint_stats_list.Constraint_count 63
_Distance_constraint_stats_list.Viol_count 198
_Distance_constraint_stats_list.Viol_total 83.855
_Distance_constraint_stats_list.Viol_max 0.113
_Distance_constraint_stats_list.Viol_rms 0.0104
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0033
_Distance_constraint_stats_list.Viol_average_violations_only 0.0212
_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 1 THR 0.048 0.017 2 0 "[ . 1 . 2]"
1 3 TYR 0.000 0.000 . 0 "[ . 1 . 2]"
1 4 LYS 0.904 0.092 19 0 "[ . 1 . 2]"
1 5 LEU 0.234 0.036 14 0 "[ . 1 . 2]"
1 6 ILE 0.162 0.023 20 0 "[ . 1 . 2]"
1 7 LEU 0.757 0.071 2 0 "[ . 1 . 2]"
1 8 ASN 0.003 0.003 2 0 "[ . 1 . 2]"
1 14 GLU 0.757 0.071 2 0 "[ . 1 . 2]"
1 16 ALA 0.234 0.036 14 0 "[ . 1 . 2]"
1 18 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 20 LEU 0.048 0.017 2 0 "[ . 1 . 2]"
1 23 ALA 0.652 0.042 17 0 "[ . 1 . 2]"
1 24 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 25 THR 0.043 0.016 19 0 "[ . 1 . 2]"
1 26 ALA 0.235 0.043 15 0 "[ . 1 . 2]"
1 27 GLU 0.897 0.044 19 0 "[ . 1 . 2]"
1 28 LYS 0.020 0.020 8 0 "[ . 1 . 2]"
1 29 TYR 0.181 0.024 14 0 "[ . 1 . 2]"
1 30 PHE 0.253 0.043 15 0 "[ . 1 . 2]"
1 31 LYS 0.333 0.044 19 0 "[ . 1 . 2]"
1 32 LEU 0.144 0.023 9 0 "[ . 1 . 2]"
1 33 ILE 0.137 0.024 14 0 "[ . 1 . 2]"
1 34 ALA 0.030 0.012 12 0 "[ . 1 . 2]"
1 35 ASN 0.088 0.035 14 0 "[ . 1 . 2]"
1 36 ALA 0.124 0.023 9 0 "[ . 1 . 2]"
1 37 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 38 THR 0.012 0.012 12 0 "[ . 1 . 2]"
1 42 VAL 0.078 0.027 20 0 "[ . 1 . 2]"
1 44 THR 0.003 0.003 4 0 "[ . 1 . 2]"
1 46 LYS 0.428 0.113 13 0 "[ . 1 . 2]"
1 50 LYS 0.895 0.092 19 0 "[ . 1 . 2]"
1 51 THR 0.428 0.113 13 0 "[ . 1 . 2]"
1 52 PHE 0.020 0.011 17 0 "[ . 1 . 2]"
1 53 THR 0.003 0.003 4 0 "[ . 1 . 2]"
1 54 VAL 0.151 0.023 20 0 "[ . 1 . 2]"
1 55 THR 0.078 0.027 20 0 "[ . 1 . 2]"
1 56 GLU 0.003 0.003 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 23 ALA O 1 27 GLU H 1.800 . 2.500 2.510 2.475 2.535 0.035 20 0 "[ . 1 . 2]" 2
2 1 23 ALA O 1 27 GLU N 2.800 2.300 3.200 3.218 3.174 3.242 0.042 17 0 "[ . 1 . 2]" 2
3 1 24 GLY O 1 28 LYS H 1.800 . 2.500 1.930 1.701 2.287 . 0 0 "[ . 1 . 2]" 2
4 1 24 GLY O 1 28 LYS N 2.800 2.300 3.200 2.821 2.633 3.103 . 0 0 "[ . 1 . 2]" 2
5 1 25 THR O 1 29 TYR H 1.800 . 2.500 2.116 1.705 2.332 . 0 0 "[ . 1 . 2]" 2
6 1 25 THR O 1 29 TYR N 2.800 2.300 3.200 3.060 2.650 3.216 0.016 19 0 "[ . 1 . 2]" 2
7 1 26 ALA O 1 30 PHE H 1.800 . 2.500 2.207 1.906 2.378 . 0 0 "[ . 1 . 2]" 2
8 1 26 ALA O 1 30 PHE N 2.800 2.300 3.200 3.126 2.832 3.243 0.043 15 0 "[ . 1 . 2]" 2
9 1 27 GLU O 1 31 LYS H 1.800 . 2.500 2.315 2.013 2.475 . 0 0 "[ . 1 . 2]" 2
10 1 27 GLU O 1 31 LYS N 2.800 2.300 3.200 3.143 2.843 3.244 0.044 19 0 "[ . 1 . 2]" 2
11 1 28 LYS O 1 32 LEU H 1.800 . 2.500 1.964 1.608 2.343 . 0 0 "[ . 1 . 2]" 2
12 1 28 LYS O 1 32 LEU N 2.800 2.300 3.200 2.822 2.581 3.220 0.020 8 0 "[ . 1 . 2]" 2
13 1 29 TYR O 1 33 ILE H 1.800 . 2.500 2.209 1.988 2.338 . 0 0 "[ . 1 . 2]" 2
14 1 29 TYR O 1 33 ILE N 2.800 2.300 3.200 3.178 2.966 3.224 0.024 14 0 "[ . 1 . 2]" 2
15 1 30 PHE O 1 34 ALA H 1.800 . 2.500 2.101 1.811 2.364 . 0 0 "[ . 1 . 2]" 2
16 1 30 PHE O 1 34 ALA N 2.800 2.300 3.200 3.012 2.743 3.209 0.009 19 0 "[ . 1 . 2]" 2
17 1 31 LYS O 1 35 ASN H 1.800 . 2.500 2.186 1.718 2.480 . 0 0 "[ . 1 . 2]" 2
18 1 31 LYS O 1 35 ASN N 2.800 2.300 3.200 3.024 2.639 3.235 0.035 14 0 "[ . 1 . 2]" 2
19 1 32 LEU O 1 36 ALA H 1.800 . 2.500 2.268 1.949 2.457 . 0 0 "[ . 1 . 2]" 2
20 1 32 LEU O 1 36 ALA N 2.800 2.300 3.200 3.100 2.804 3.223 0.023 9 0 "[ . 1 . 2]" 2
21 1 33 ILE O 1 37 LYS H 1.800 . 2.500 1.986 1.666 2.373 . 0 0 "[ . 1 . 2]" 2
22 1 33 ILE O 1 37 LYS N 2.800 2.300 3.200 2.788 2.541 2.959 . 0 0 "[ . 1 . 2]" 2
23 1 7 LEU O 1 14 GLU H 1.800 . 2.500 1.653 1.573 2.132 . 0 0 "[ . 1 . 2]" 2
24 1 7 LEU O 1 14 GLU N 2.800 2.300 3.200 2.541 2.453 2.997 . 0 0 "[ . 1 . 2]" 2
25 1 7 LEU H 1 14 GLU O 1.800 . 2.500 2.340 1.668 2.519 0.019 19 0 "[ . 1 . 2]" 2
26 1 7 LEU N 1 14 GLU O 2.800 2.300 3.200 3.155 2.643 3.271 0.071 2 0 "[ . 1 . 2]" 2
27 1 5 LEU O 1 16 ALA H 1.800 . 2.500 2.357 2.027 2.512 0.012 13 0 "[ . 1 . 2]" 2
28 1 5 LEU O 1 16 ALA N 2.800 2.300 3.200 3.149 2.847 3.236 0.036 14 0 "[ . 1 . 2]" 2
29 1 5 LEU H 1 16 ALA O 1.800 . 2.500 2.079 1.798 2.373 . 0 0 "[ . 1 . 2]" 2
30 1 5 LEU N 1 16 ALA O 2.800 2.300 3.200 2.849 2.566 3.207 0.007 10 0 "[ . 1 . 2]" 2
31 1 3 TYR O 1 18 LYS H 1.800 . 2.500 1.766 1.630 2.029 . 0 0 "[ . 1 . 2]" 2
32 1 3 TYR O 1 18 LYS N 2.800 2.300 3.200 2.712 2.590 2.968 . 0 0 "[ . 1 . 2]" 2
33 1 3 TYR H 1 18 LYS O 1.800 . 2.500 1.927 1.697 2.375 . 0 0 "[ . 1 . 2]" 2
34 1 3 TYR N 1 18 LYS O 2.800 2.300 3.200 2.714 2.570 3.141 . 0 0 "[ . 1 . 2]" 2
35 1 1 THR O 1 20 LEU H 1.800 . 2.500 2.422 2.243 2.517 0.017 2 0 "[ . 1 . 2]" 2
36 1 1 THR O 1 20 LEU N 2.800 2.300 3.200 3.049 2.821 3.207 0.007 5 0 "[ . 1 . 2]" 2
37 1 1 THR N 1 20 LEU O 2.800 2.300 3.200 2.703 2.585 3.201 0.001 17 0 "[ . 1 . 2]" 2
38 1 8 ASN H 1 54 VAL O 1.800 . 2.500 1.778 1.660 1.939 . 0 0 "[ . 1 . 2]" 2
39 1 8 ASN N 1 54 VAL O 2.800 2.300 3.200 2.612 2.564 2.742 . 0 0 "[ . 1 . 2]" 2
40 1 8 ASN O 1 56 GLU H 1.800 . 2.500 2.201 1.823 2.503 0.003 2 0 "[ . 1 . 2]" 2
41 1 8 ASN O 1 56 GLU N 2.800 2.300 3.200 2.633 2.530 2.910 . 0 0 "[ . 1 . 2]" 2
42 1 6 ILE O 1 54 VAL H 1.800 . 2.500 2.406 2.155 2.523 0.023 20 0 "[ . 1 . 2]" 2
43 1 6 ILE O 1 54 VAL N 2.800 2.300 3.200 3.147 2.967 3.220 0.020 17 0 "[ . 1 . 2]" 2
44 1 6 ILE H 1 52 PHE O 1.800 . 2.500 2.149 1.980 2.327 . 0 0 "[ . 1 . 2]" 2
45 1 6 ILE N 1 52 PHE O 2.800 2.300 3.200 3.062 2.898 3.211 0.011 17 0 "[ . 1 . 2]" 2
46 1 4 LYS O 1 52 PHE H 1.800 . 2.500 2.275 2.065 2.509 0.009 18 0 "[ . 1 . 2]" 2
47 1 4 LYS O 1 52 PHE N 2.800 2.300 3.200 3.020 2.858 3.149 . 0 0 "[ . 1 . 2]" 2
48 1 4 LYS H 1 50 LYS O 1.800 . 2.500 2.327 2.284 2.411 . 0 0 "[ . 1 . 2]" 2
49 1 4 LYS N 1 50 LYS O 2.800 2.300 3.200 3.245 3.219 3.292 0.092 19 0 "[ . 1 . 2]" 2
50 1 46 LYS O 1 51 THR H 1.800 . 2.500 2.320 2.181 2.499 . 0 0 "[ . 1 . 2]" 2
51 1 46 LYS O 1 51 THR N 2.800 2.300 3.200 3.193 3.040 3.313 0.113 13 0 "[ . 1 . 2]" 2
52 1 46 LYS H 1 51 THR O 1.800 . 2.500 2.087 1.737 2.493 . 0 0 "[ . 1 . 2]" 2
53 1 46 LYS N 1 51 THR O 2.800 2.300 3.200 2.968 2.700 3.217 0.017 6 0 "[ . 1 . 2]" 2
54 1 44 THR O 1 53 THR H 1.800 . 2.500 2.079 1.894 2.281 . 0 0 "[ . 1 . 2]" 2
55 1 44 THR O 1 53 THR N 2.800 2.300 3.200 2.953 2.708 3.203 0.003 4 0 "[ . 1 . 2]" 2
56 1 44 THR H 1 53 THR O 1.800 . 2.500 2.006 1.737 2.313 . 0 0 "[ . 1 . 2]" 2
57 1 44 THR N 1 53 THR O 2.800 2.300 3.200 2.878 2.646 3.165 . 0 0 "[ . 1 . 2]" 2
58 1 42 VAL O 1 55 THR H 1.800 . 2.500 2.340 1.965 2.527 0.027 20 0 "[ . 1 . 2]" 2
59 1 42 VAL O 1 55 THR N 2.800 2.300 3.200 3.087 2.804 3.213 0.013 16 0 "[ . 1 . 2]" 2
60 1 42 VAL H 1 55 THR O 1.800 . 2.500 2.273 1.756 2.515 0.015 17 0 "[ . 1 . 2]" 2
61 1 42 VAL N 1 55 THR O 2.800 2.300 3.200 2.968 2.587 3.172 . 0 0 "[ . 1 . 2]" 2
62 1 34 ALA O 1 38 THR H 1.800 . 2.800 2.359 2.000 2.701 . 0 0 "[ . 1 . 2]" 2
63 1 34 ALA O 1 38 THR N 2.800 2.300 3.500 3.099 2.789 3.512 0.012 12 0 "[ . 1 . 2]" 2
stop_
save_
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