NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
527400 |
2lma   |
17584 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2lma
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 174
_Distance_constraint_stats_list.Viol_count 1341
_Distance_constraint_stats_list.Viol_total 7321.694
_Distance_constraint_stats_list.Viol_max 0.487
_Distance_constraint_stats_list.Viol_rms 0.0780
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0263
_Distance_constraint_stats_list.Viol_average_violations_only 0.1365
_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 TRP 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4]"
1 2 ARG 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4]"
1 3 PRO 0.022 0.011 30 0 "[ . 1 . 2 . 3 . 4]"
1 4 TYR 3.696 0.129 35 0 "[ . 1 . 2 . 3 . 4]"
1 5 LEU 21.276 0.193 25 0 "[ . 1 . 2 . 3 . 4]"
1 6 GLN 2.664 0.138 27 0 "[ . 1 . 2 . 3 . 4]"
1 7 THR 4.672 0.129 35 0 "[ . 1 . 2 . 3 . 4]"
1 8 GLU 4.701 0.138 27 0 "[ . 1 . 2 . 3 . 4]"
1 9 TYR 1.546 0.130 35 0 "[ . 1 . 2 . 3 . 4]"
1 10 TYR 1.848 0.059 30 0 "[ . 1 . 2 . 3 . 4]"
1 11 ASP 0.018 0.018 33 0 "[ . 1 . 2 . 3 . 4]"
1 12 VAL 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4]"
1 13 MET 59.258 0.401 37 0 "[ . 1 . 2 . 3 . 4]"
1 14 THR 64.201 0.427 38 0 "[ . 1 . 2 . 3 . 4]"
1 15 VAL 60.137 0.487 40 0 "[ . 1 . 2 . 3 . 4]"
1 16 ILE 21.369 0.273 33 0 "[ . 1 . 2 . 3 . 4]"
1 17 SER 54.499 0.458 12 0 "[ . 1 . 2 . 3 . 4]"
1 18 PRO 5.395 0.145 13 0 "[ . 1 . 2 . 3 . 4]"
1 19 PRO 18.182 0.487 40 0 "[ . 1 . 2 . 3 . 4]"
1 20 GLU 16.900 0.458 12 0 "[ . 1 . 2 . 3 . 4]"
1 21 PHE 5.864 0.145 13 0 "[ . 1 . 2 . 3 . 4]"
1 22 GLY 0.469 0.020 33 0 "[ . 1 . 2 . 3 . 4]"
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 TRP QB 1 1 TRP HZ3 . . 5.000 4.675 4.655 4.680 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
2 1 2 ARG H 1 2 ARG HD2 . . 5.000 3.847 2.296 4.993 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
3 1 2 ARG H 1 2 ARG HD3 . . 5.000 4.027 2.039 4.991 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
4 1 2 ARG HA 1 2 ARG HD2 . . 5.000 3.669 2.013 4.972 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
5 1 2 ARG HA 1 2 ARG HD3 . . 5.000 3.939 2.164 4.709 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
6 1 3 PRO HA 1 4 TYR QB . . 5.000 4.459 3.917 5.011 0.011 30 0 "[ . 1 . 2 . 3 . 4]" 1
7 1 4 TYR H 1 4 TYR QB . . 3.500 2.768 2.200 3.434 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
8 1 4 TYR H 1 5 LEU H . . 4.000 2.786 1.894 4.073 0.073 30 0 "[ . 1 . 2 . 3 . 4]" 1
9 1 4 TYR H 1 5 LEU QD . . 4.500 3.706 2.210 4.525 0.025 27 0 "[ . 1 . 2 . 3 . 4]" 1
10 1 4 TYR HA 1 7 THR H . . 4.500 4.524 4.486 4.629 0.129 35 0 "[ . 1 . 2 . 3 . 4]" 1
11 1 4 TYR QB 1 5 LEU H . . 3.500 2.520 1.937 3.538 0.038 31 0 "[ . 1 . 2 . 3 . 4]" 1
12 1 4 TYR QB 1 5 LEU HA . . 4.500 3.982 3.786 4.167 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
13 1 4 TYR QB 1 5 LEU QD . . 4.000 3.722 2.194 4.102 0.102 35 0 "[ . 1 . 2 . 3 . 4]" 1
14 1 4 TYR QB 1 5 LEU HG . . 5.000 4.737 4.151 5.102 0.102 30 0 "[ . 1 . 2 . 3 . 4]" 1
15 1 4 TYR QB 1 6 GLN H . . 5.000 4.356 3.932 4.890 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
16 1 4 TYR QB 1 6 GLN QB . . 5.500 5.328 4.989 5.600 0.100 31 0 "[ . 1 . 2 . 3 . 4]" 1
17 1 4 TYR QB 1 8 GLU QB . . 5.500 4.818 3.226 5.516 0.016 31 0 "[ . 1 . 2 . 3 . 4]" 1
18 1 5 LEU H 1 5 LEU QB . . 3.500 2.661 2.195 3.343 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
19 1 5 LEU H 1 5 LEU QD . . 3.000 2.900 2.126 3.142 0.142 37 0 "[ . 1 . 2 . 3 . 4]" 1
20 1 5 LEU H 1 5 LEU HG . . 4.000 2.618 1.933 3.000 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
21 1 5 LEU H 1 6 GLN H . . 3.500 2.195 1.874 2.456 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
22 1 5 LEU H 1 6 GLN QB . . 5.000 3.931 3.391 4.607 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
23 1 5 LEU H 1 7 THR H . . 5.000 4.108 3.108 4.753 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
24 1 5 LEU H 1 8 GLU QB . . 5.000 4.426 3.687 4.874 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
25 1 5 LEU HA 1 5 LEU QD . . 3.000 3.134 3.098 3.169 0.169 23 0 "[ . 1 . 2 . 3 . 4]" 1
26 1 5 LEU HA 1 5 LEU HG . . 3.500 3.654 3.627 3.693 0.193 25 0 "[ . 1 . 2 . 3 . 4]" 1
27 1 5 LEU HA 1 7 THR H . . 5.000 4.313 3.845 4.603 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
28 1 5 LEU HA 1 8 GLU H . . 5.000 3.123 2.875 3.353 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
29 1 5 LEU HA 1 8 GLU QB . . 4.500 2.086 1.957 2.365 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
30 1 5 LEU QB 1 6 GLN H . . 4.000 3.389 3.113 3.669 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
31 1 5 LEU QD 1 6 GLN H . . 4.000 3.288 3.125 3.677 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
32 1 5 LEU QD 1 6 GLN HA . . 4.500 3.479 2.914 4.440 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
33 1 5 LEU QD 1 6 GLN QB . . 5.000 4.102 3.830 4.715 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
34 1 5 LEU QD 1 7 THR H . . 5.500 4.954 4.799 5.326 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
35 1 5 LEU QD 1 7 THR MG . . 5.000 5.034 4.945 5.117 0.117 31 0 "[ . 1 . 2 . 3 . 4]" 1
36 1 5 LEU QD 1 8 GLU H . . 5.000 4.638 4.205 5.114 0.114 21 0 "[ . 1 . 2 . 3 . 4]" 1
37 1 5 LEU QD 1 9 TYR QB . . 4.500 3.991 2.956 4.630 0.130 35 0 "[ . 1 . 2 . 3 . 4]" 1
38 1 5 LEU QD 1 9 TYR QD . . 4.500 3.498 2.088 4.514 0.014 35 0 "[ . 1 . 2 . 3 . 4]" 1
39 1 5 LEU HG 1 6 GLN HA . . 4.500 3.713 3.167 4.517 0.017 28 0 "[ . 1 . 2 . 3 . 4]" 1
40 1 6 GLN H 1 6 GLN QB . . 3.000 2.159 2.040 2.570 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
41 1 6 GLN H 1 6 GLN QG . . 4.500 3.393 1.970 4.057 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
42 1 6 GLN H 1 7 THR MG . . 4.500 4.030 3.854 4.110 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
43 1 6 GLN H 1 8 GLU H . . 4.000 3.967 3.851 4.009 0.009 31 0 "[ . 1 . 2 . 3 . 4]" 1
44 1 6 GLN H 1 8 GLU QB . . 4.500 4.530 4.502 4.607 0.107 21 0 "[ . 1 . 2 . 3 . 4]" 1
45 1 6 GLN HA 1 9 TYR QB . . 3.500 3.424 2.948 3.521 0.021 27 0 "[ . 1 . 2 . 3 . 4]" 1
46 1 6 GLN HA 1 10 TYR H . . 5.000 4.870 4.491 5.009 0.009 27 0 "[ . 1 . 2 . 3 . 4]" 1
47 1 6 GLN QB 1 7 THR H . . 4.000 2.502 2.236 3.217 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
48 1 6 GLN QB 1 7 THR HB . . 5.500 3.916 3.727 4.832 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
49 1 6 GLN QB 1 7 THR MG . . 4.500 3.958 3.734 4.542 0.042 27 0 "[ . 1 . 2 . 3 . 4]" 1
50 1 6 GLN QB 1 8 GLU QB . . 5.500 5.468 5.329 5.638 0.138 27 0 "[ . 1 . 2 . 3 . 4]" 1
51 1 6 GLN QG 1 7 THR H . . 5.000 4.118 1.933 4.428 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
52 1 6 GLN QG 1 7 THR MG . . 5.500 5.334 3.153 5.510 0.010 31 0 "[ . 1 . 2 . 3 . 4]" 1
53 1 7 THR H 1 7 THR HB . . 4.000 2.633 2.452 2.808 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
54 1 7 THR H 1 7 THR MG . . 3.500 2.081 1.920 2.356 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
55 1 7 THR H 1 8 GLU H . . 4.000 2.483 2.236 2.745 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
56 1 7 THR H 1 10 TYR QB . . 5.500 5.351 4.762 5.537 0.037 35 0 "[ . 1 . 2 . 3 . 4]" 1
57 1 7 THR HA 1 7 THR MG . . 3.500 3.195 3.186 3.204 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
58 1 7 THR HA 1 8 GLU H . . 4.000 3.489 3.451 3.507 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
59 1 7 THR HA 1 8 GLU HA . . 5.000 4.814 4.707 4.878 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
60 1 7 THR HA 1 10 TYR QB . . 4.000 2.780 2.185 3.049 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
61 1 7 THR HA 1 10 TYR QD . . 5.000 2.031 1.995 2.655 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
62 1 7 THR HB 1 8 GLU H . . 4.000 4.028 4.002 4.102 0.102 27 0 "[ . 1 . 2 . 3 . 4]" 1
63 1 7 THR MG 1 8 GLU H . . 3.500 2.036 1.923 2.399 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
64 1 7 THR MG 1 8 GLU HA . . 4.000 3.321 3.151 3.474 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
65 1 7 THR MG 1 10 TYR H . . 5.000 4.990 4.621 5.045 0.045 30 0 "[ . 1 . 2 . 3 . 4]" 1
66 1 7 THR MG 1 10 TYR QD . . 5.000 4.674 4.519 4.923 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
67 1 7 THR MG 1 10 TYR QE . . 5.500 5.441 5.290 5.515 0.015 10 0 "[ . 1 . 2 . 3 . 4]" 1
68 1 8 GLU H 1 9 TYR H . . 4.000 2.628 2.394 2.803 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
69 1 8 GLU QB 1 9 TYR H . . 4.500 2.956 2.574 3.148 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
70 1 8 GLU QB 1 9 TYR HA . . 5.000 3.951 3.764 4.414 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
71 1 9 TYR H 1 9 TYR QB . . 3.500 2.183 2.065 2.263 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
72 1 9 TYR HA 1 11 ASP H . . 5.000 4.026 3.819 4.628 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
73 1 9 TYR HA 1 12 VAL H . . 5.000 3.576 3.341 3.757 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
74 1 9 TYR HA 1 12 VAL HB . . 4.000 3.690 3.101 3.990 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
75 1 9 TYR HA 1 12 VAL QG . . 4.500 3.213 2.434 3.768 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
76 1 9 TYR QB 1 10 TYR H . . 3.500 2.693 2.555 3.109 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
77 1 10 TYR H 1 10 TYR QB . . 3.500 2.471 2.233 2.571 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
78 1 10 TYR H 1 10 TYR QD . . 4.000 3.064 2.106 3.211 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
79 1 10 TYR H 1 10 TYR QE . . 4.500 4.441 4.279 4.559 0.059 30 0 "[ . 1 . 2 . 3 . 4]" 1
80 1 10 TYR H 1 12 VAL H . . 4.500 4.320 4.018 4.497 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
81 1 10 TYR HA 1 10 TYR QD . . 4.500 2.105 1.961 3.058 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
82 1 10 TYR HA 1 10 TYR QE . . 4.500 4.365 4.266 4.536 0.036 37 0 "[ . 1 . 2 . 3 . 4]" 1
83 1 10 TYR HA 1 13 MET H . . 4.000 3.090 2.862 3.494 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
84 1 10 TYR HA 1 13 MET QB . . 3.500 2.656 2.407 3.308 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
85 1 10 TYR HA 1 13 MET ME . . 4.000 3.050 2.748 4.019 0.019 33 0 "[ . 1 . 2 . 3 . 4]" 1
86 1 10 TYR HA 1 14 THR H . . 5.000 4.700 4.390 4.990 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
87 1 10 TYR QB 1 11 ASP H . . 4.000 2.795 2.384 2.912 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
88 1 10 TYR QB 1 13 MET H . . 5.000 4.547 4.386 4.764 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
89 1 10 TYR QD 1 11 ASP H . . 5.000 4.473 4.251 4.569 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
90 1 10 TYR QD 1 13 MET QB . . 4.500 3.476 3.075 4.350 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
91 1 11 ASP H 1 12 VAL H . . 4.000 2.696 2.542 2.792 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
92 1 11 ASP H 1 13 MET H . . 4.500 3.937 3.733 4.144 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
93 1 11 ASP H 1 14 THR HB . . 5.000 4.873 4.585 5.018 0.018 33 0 "[ . 1 . 2 . 3 . 4]" 1
94 1 11 ASP HA 1 14 THR HB . . 4.400 2.848 2.321 3.361 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
95 1 11 ASP QB 1 12 VAL H . . 4.500 2.731 2.403 2.997 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
96 1 12 VAL H 1 12 VAL HB . . 4.000 2.556 2.516 2.626 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
97 1 12 VAL HB 1 13 MET H . . 3.500 2.934 2.804 3.057 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
98 1 13 MET H 1 13 MET QB . . 3.000 2.397 2.388 2.463 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
99 1 13 MET H 1 13 MET ME . . 4.000 4.102 4.031 4.134 0.134 36 0 "[ . 1 . 2 . 3 . 4]" 1
100 1 13 MET H 1 13 MET QG . . 4.500 4.055 4.049 4.108 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
101 1 13 MET H 1 14 THR H . . 3.500 2.746 2.050 2.866 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
102 1 13 MET HA 1 13 MET QG . . 3.500 2.397 2.362 2.400 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
103 1 13 MET HA 1 14 THR HB . . 5.500 5.359 5.305 5.698 0.198 33 0 "[ . 1 . 2 . 3 . 4]" 1
104 1 13 MET HA 1 16 ILE H . . 4.000 4.084 3.994 4.112 0.112 26 0 "[ . 1 . 2 . 3 . 4]" 1
105 1 13 MET HA 1 17 SER H . . 5.000 5.287 5.242 5.301 0.301 19 0 "[ . 1 . 2 . 3 . 4]" 1
106 1 13 MET QB 1 13 MET ME . . 2.500 1.922 1.910 2.073 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
107 1 13 MET QB 1 14 THR H . . 3.500 3.767 3.350 3.839 0.339 13 0 "[ . 1 . 2 . 3 . 4]" 1
108 1 13 MET QB 1 14 THR HA . . 5.000 4.367 4.213 4.400 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
109 1 13 MET ME 1 14 THR H . . 4.500 4.649 3.865 4.752 0.252 15 0 "[ . 1 . 2 . 3 . 4]" 1
110 1 13 MET ME 1 14 THR HA . . 4.500 3.922 3.023 4.029 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
111 1 13 MET ME 1 16 ILE H . . 5.000 4.350 3.988 4.398 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
112 1 13 MET ME 1 16 ILE HB . . 4.000 4.097 4.057 4.264 0.264 33 0 "[ . 1 . 2 . 3 . 4]" 1
113 1 13 MET ME 1 16 ILE MD . . 5.500 4.566 4.108 5.086 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
114 1 13 MET ME 1 17 SER H . . 5.000 4.022 3.639 4.081 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
115 1 13 MET ME 1 17 SER QB . . 4.500 2.654 1.918 2.820 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
116 1 13 MET QG 1 14 THR H . . 4.000 4.353 4.338 4.401 0.401 37 0 "[ . 1 . 2 . 3 . 4]" 1
117 1 13 MET QG 1 14 THR HA . . 4.500 4.566 4.541 4.585 0.085 37 0 "[ . 1 . 2 . 3 . 4]" 1
118 1 13 MET QG 1 16 ILE HB . . 5.000 2.625 2.559 3.088 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
119 1 13 MET QG 1 17 SER H . . 4.500 4.065 4.029 4.460 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
120 1 13 MET QG 1 17 SER QB . . 5.000 3.966 3.906 4.155 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
121 1 13 MET QG 1 17 SER HG . . 4.500 4.213 2.922 4.541 0.041 33 0 "[ . 1 . 2 . 3 . 4]" 1
122 1 14 THR H 1 14 THR HB . . 3.500 2.555 2.440 2.601 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
123 1 14 THR H 1 14 THR HG1 . . 5.000 4.319 2.994 4.468 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
124 1 14 THR H 1 14 THR MG . . 4.500 2.251 2.177 3.782 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
125 1 14 THR H 1 15 VAL H . . 3.500 2.452 2.415 2.609 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
126 1 14 THR H 1 15 VAL HB . . 4.500 4.777 4.743 4.927 0.427 38 0 "[ . 1 . 2 . 3 . 4]" 1
127 1 14 THR H 1 17 SER QB . . 5.500 4.792 4.622 5.665 0.165 40 0 "[ . 1 . 2 . 3 . 4]" 1
128 1 14 THR HA 1 14 THR HG1 . . 4.000 2.591 2.161 3.121 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
129 1 14 THR HA 1 17 SER H . . 4.500 3.173 3.134 3.343 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
130 1 14 THR HA 1 17 SER QB . . 4.000 2.506 2.309 3.498 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
131 1 14 THR HA 1 17 SER HG . . 5.000 4.420 2.542 5.067 0.067 2 0 "[ . 1 . 2 . 3 . 4]" 1
132 1 14 THR HB 1 15 VAL H . . 4.000 4.210 3.462 4.238 0.238 7 0 "[ . 1 . 2 . 3 . 4]" 1
133 1 14 THR HB 1 17 SER H . . 5.500 5.641 5.610 5.741 0.241 40 0 "[ . 1 . 2 . 3 . 4]" 1
134 1 14 THR HB 1 17 SER QB . . 5.500 4.715 4.541 5.499 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
135 1 14 THR HG1 1 15 VAL H . . 5.000 4.827 4.680 4.994 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
136 1 15 VAL H 1 15 VAL HB . . 3.000 2.601 2.585 2.616 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
137 1 15 VAL H 1 16 ILE H . . 3.500 2.432 2.417 2.475 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
138 1 15 VAL HA 1 19 PRO HA . . 5.500 5.955 5.877 5.987 0.487 40 0 "[ . 1 . 2 . 3 . 4]" 1
139 1 15 VAL HB 1 16 ILE H . . 3.500 3.660 3.629 3.773 0.273 33 0 "[ . 1 . 2 . 3 . 4]" 1
140 1 15 VAL HB 1 17 SER H . . 5.000 5.326 5.304 5.419 0.419 33 0 "[ . 1 . 2 . 3 . 4]" 1
141 1 15 VAL QG 1 16 ILE HA . . 4.000 4.063 4.041 4.072 0.072 8 0 "[ . 1 . 2 . 3 . 4]" 1
142 1 16 ILE H 1 16 ILE HB . . 3.500 2.975 2.963 2.982 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
143 1 16 ILE H 1 16 ILE QG . . 3.500 3.056 2.743 3.298 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
144 1 16 ILE H 1 16 ILE MG . . 4.000 3.983 3.981 3.985 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
145 1 16 ILE H 1 17 SER H . . 3.500 1.733 1.705 1.746 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
146 1 16 ILE HA 1 16 ILE MD . . 4.000 3.667 3.511 3.874 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
147 1 16 ILE HA 1 16 ILE QG . . 3.500 2.513 2.479 2.547 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
148 1 16 ILE HA 1 19 PRO QB . . 4.000 3.524 3.486 3.548 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
149 1 16 ILE HB 1 17 SER H . . 3.500 3.630 3.605 3.640 0.140 13 0 "[ . 1 . 2 . 3 . 4]" 1
150 1 16 ILE MD 1 17 SER H . . 5.500 4.419 3.741 5.238 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
151 1 16 ILE QG 1 17 SER H . . 5.000 4.308 4.088 4.471 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
152 1 16 ILE QG 1 19 PRO HG2 . . 5.000 4.204 4.191 4.239 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
153 1 17 SER H 1 20 GLU H . . 5.500 4.482 4.463 4.539 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
154 1 17 SER HA 1 17 SER HG . . 3.500 2.597 1.979 3.372 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
155 1 17 SER HA 1 20 GLU H . . 4.500 4.101 4.072 4.113 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
156 1 17 SER HA 1 20 GLU QB . . 4.500 3.426 3.392 3.498 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
157 1 17 SER QB 1 18 PRO HA . . 4.500 3.771 3.766 3.788 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
158 1 17 SER QB 1 18 PRO QB . . 4.500 3.822 3.805 3.909 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
159 1 17 SER QB 1 20 GLU QB . . 4.500 4.923 4.799 4.958 0.458 12 0 "[ . 1 . 2 . 3 . 4]" 1
160 1 18 PRO HA 1 21 PHE QB . . 3.500 3.138 3.056 3.167 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
161 1 18 PRO QB 1 21 PHE QB . . 4.000 4.135 4.099 4.145 0.145 13 0 "[ . 1 . 2 . 3 . 4]" 1
162 1 19 PRO HA 1 21 PHE H . . 5.000 3.930 3.903 3.970 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
163 1 20 GLU H 1 20 GLU QB . . 3.000 2.132 2.097 2.229 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
164 1 20 GLU H 1 20 GLU QG . . 4.500 3.658 3.424 4.070 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
165 1 20 GLU H 1 21 PHE H . . 3.000 2.361 2.347 2.368 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
166 1 20 GLU QG 1 21 PHE H . . 5.000 4.401 3.678 4.761 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
167 1 21 PHE H 1 21 PHE QB . . 3.000 2.047 2.045 2.049 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
168 1 21 PHE H 1 21 PHE QD . . 5.000 3.529 3.291 3.851 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
169 1 21 PHE H 1 22 GLY H . . 3.000 2.685 2.658 2.701 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
170 1 21 PHE H 1 22 GLY QA . . 4.500 4.512 4.509 4.520 0.020 33 0 "[ . 1 . 2 . 3 . 4]" 1
171 1 21 PHE HA 1 21 PHE QD . . 4.000 2.474 2.314 2.582 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
172 1 21 PHE HA 1 21 PHE QE . . 4.500 4.249 4.189 4.288 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
173 1 21 PHE QB 1 21 PHE QE . . 4.500 3.937 3.932 3.947 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
174 1 21 PHE QB 1 22 GLY H . . 3.000 2.874 2.810 2.993 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
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