NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
408918 |
1z65   |
6598 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1z65
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 214
_Distance_constraint_stats_list.Viol_count 274
_Distance_constraint_stats_list.Viol_total 210.368
_Distance_constraint_stats_list.Viol_max 0.182
_Distance_constraint_stats_list.Viol_rms 0.0124
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0020
_Distance_constraint_stats_list.Viol_average_violations_only 0.0349
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details
;
Description of the tags in this list:
* 1 * Administrative tag
* 2 * Administrative tag
* 3 * Administrative tag
* 4 * ID of the restraint list.
* 5 * Number of restraints in list.
* 6 * Number of violated restraints (each model violation is used).
* 7 * Sum of violations in Angstrom.
* 8 * Maximum violation of a restraint without averaging in any way.
* 9 * Rms of violations over all restraints.
* 10 * Average violation over all restraints.
* 11 * Average violation over violated restraints.
This violation is averaged over only those models in which the restraint is violated.
These definitions are from: Doreleijers, et al., J. Mol. Biol. 281, 149-164 (1998).
* 12 * Threshold for reporting violations (in Angstrom) in the last columns of the next table.
* 13 * This tag
Description of the tags in the per residue table below:
* 1 * Chain identifier (can be absent if none defined)
* 2 * Residue number
* 3 * Residue name
* 4 * Maximum violation in ensemble of models (without any averaging)
* 5 * Model number with the maximum violation
* 6 * Number of models with a violation above cutoff
* 7 * List of models (1 character per model) with a violation above cutoff.
An '*' marks a violation above the cutoff. A '+' indicates the largest
violation above the cutoff and a '-' marks the smallest violation over cutoff.
For models 5, 15, 25,... a ' ' is replaced by a '.'.
For models 10, 20, 30,... a ' ' is replaced by a digit starting at 1.
* 8 * Administrative tag
* 9 * Administrative tag
Description of the tags in the per restraint table below:
* 1 * Restraint ID within restraint list.
First node, FIRST member, first atom's:
* 2 * Chain identifier (can be absent if none defined)
* 3 * Residue number
* 4 * Residue name
* 5 * Name of (pseudo-)atom
First node, SECOND member, first atom's:
* 6 * Chain identifier (can be absent if none defined)
* 7 * Residue number
* 8 * Residue name
* 9 * Name of (pseudo-)atom
FIRST node's:
* 10 * Target distance value (Angstrom)
* 11 * Lower bound distance (Angstrom)
* 12 * Upper bound distance (Angstrom)
* 13 * Average distance in ensemble of models
* 14 * Minimum distance in ensemble of models
* 15 * Maximum distance in ensemble of models
* 16 * Maximum violation (without any averaging)
* 17 * Model number with the maximum violation
* 18 * Number of models with a violation above cutoff
* 19 * List of models with a violation above cutoff. See description above.
* 20 * Administrative tag
* 21 * Administrative tag
;
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
1 2 LYS 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 3 ASN 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 4 ARG 1.096 0.141 12 0 "[ . 1 . 2 ]"
1 5 LEU 1.381 0.141 12 0 "[ . 1 . 2 ]"
1 6 GLY 0.284 0.115 14 0 "[ . 1 . 2 ]"
1 7 THR 4.549 0.128 19 0 "[ . 1 . 2 ]"
1 8 TRP 1.820 0.128 19 0 "[ . 1 . 2 ]"
1 9 TRP 1.825 0.120 10 0 "[ . 1 . 2 ]"
1 10 VAL 0.231 0.041 9 0 "[ . 1 . 2 ]"
1 11 ALA 1.052 0.073 20 0 "[ . 1 . 2 ]"
1 12 ILE 0.071 0.028 5 0 "[ . 1 . 2 ]"
1 13 LEU 0.080 0.016 18 0 "[ . 1 . 2 ]"
1 14 CYS 0.526 0.053 22 0 "[ . 1 . 2 ]"
1 15 MET 0.028 0.012 8 0 "[ . 1 . 2 ]"
1 16 LEU 0.041 0.016 18 0 "[ . 1 . 2 ]"
1 17 LEU 0.491 0.082 22 0 "[ . 1 . 2 ]"
1 18 ALA 0.388 0.053 22 0 "[ . 1 . 2 ]"
1 19 SER 0.566 0.086 14 0 "[ . 1 . 2 ]"
1 20 HIS 0.137 0.082 22 0 "[ . 1 . 2 ]"
1 21 LEU 0.712 0.092 21 0 "[ . 1 . 2 ]"
1 22 SER 0.364 0.086 14 0 "[ . 1 . 2 ]"
1 23 THR 0.161 0.037 11 0 "[ . 1 . 2 ]"
1 24 VAL 0.991 0.135 12 0 "[ . 1 . 2 ]"
1 25 LYS 0.491 0.135 12 0 "[ . 1 . 2 ]"
1 26 ALA 0.001 0.001 18 0 "[ . 1 . 2 ]"
1 27 ARG 0.755 0.182 20 0 "[ . 1 . 2 ]"
1 28 GLY 0.735 0.182 20 0 "[ . 1 . 2 ]"
1 29 ILE 0.184 0.078 21 0 "[ . 1 . 2 ]"
1 30 LYS 0.165 0.078 21 0 "[ . 1 . 2 ]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 2 LYS H 1 2 LYS QE . . 6.000 4.381 1.958 5.210 . 0 0 "[ . 1 . 2 ]" 1
2 1 2 LYS HA 1 3 ASN H . . 3.500 2.616 2.203 3.500 . 0 0 "[ . 1 . 2 ]" 1
3 1 3 ASN H 1 3 ASN QB . . 3.500 2.718 2.027 3.118 . 0 0 "[ . 1 . 2 ]" 1
4 1 4 ARG H 1 4 ARG QB . . 3.500 2.623 2.008 3.321 . 0 0 "[ . 1 . 2 ]" 1
5 1 4 ARG H 1 4 ARG QD . . 6.000 4.400 3.057 5.261 . 0 0 "[ . 1 . 2 ]" 1
6 1 4 ARG H 1 4 ARG QG . . 4.000 3.035 1.936 3.714 . 0 0 "[ . 1 . 2 ]" 1
7 1 4 ARG H 1 5 LEU H . . 3.500 2.748 1.884 3.602 0.102 21 0 "[ . 1 . 2 ]" 1
8 1 4 ARG HA 1 5 LEU H . . 3.500 3.366 2.268 3.641 0.141 12 0 "[ . 1 . 2 ]" 1
9 1 4 ARG QB 1 5 LEU H . . 4.000 3.103 1.869 3.746 . 0 0 "[ . 1 . 2 ]" 1
10 1 4 ARG QD 1 4 ARG QH2 . . 4.000 3.681 3.659 3.732 . 0 0 "[ . 1 . 2 ]" 1
11 1 5 LEU H 1 5 LEU QB . . 3.500 2.619 1.958 3.084 . 0 0 "[ . 1 . 2 ]" 1
12 1 5 LEU HA 1 6 GLY H . . 3.500 2.737 2.359 3.615 0.115 14 0 "[ . 1 . 2 ]" 1
13 1 5 LEU HA 1 8 TRP H . . 4.500 3.784 2.843 4.417 . 0 0 "[ . 1 . 2 ]" 1
14 1 5 LEU HA 1 8 TRP HD1 . . 4.500 3.071 1.985 4.504 0.004 7 0 "[ . 1 . 2 ]" 1
15 1 5 LEU QB 1 6 GLY H . . 3.500 2.733 1.934 3.257 . 0 0 "[ . 1 . 2 ]" 1
16 1 5 LEU QB 1 8 TRP H . . 6.000 4.784 3.631 5.392 . 0 0 "[ . 1 . 2 ]" 1
17 1 5 LEU QD 1 6 GLY H . . 6.000 1.931 1.750 2.795 . 0 0 "[ . 1 . 2 ]" 1
18 1 5 LEU QD 1 7 THR H . . 6.000 3.474 2.328 4.506 . 0 0 "[ . 1 . 2 ]" 1
19 1 5 LEU QD 1 8 TRP H . . 6.000 3.764 2.587 4.544 . 0 0 "[ . 1 . 2 ]" 1
20 1 5 LEU QD 1 9 TRP HE1 . . 6.000 3.990 3.591 4.427 . 0 0 "[ . 1 . 2 ]" 1
21 1 6 GLY H 1 7 THR H . . 4.000 2.797 1.891 4.003 0.003 19 0 "[ . 1 . 2 ]" 1
22 1 6 GLY QA 1 8 TRP HD1 . . 6.000 5.160 4.609 5.411 . 0 0 "[ . 1 . 2 ]" 1
23 1 6 GLY QA 1 9 TRP H . . 6.000 4.547 3.340 4.920 . 0 0 "[ . 1 . 2 ]" 1
24 1 6 GLY QA 1 9 TRP HD1 . . 4.500 3.209 2.235 3.925 . 0 0 "[ . 1 . 2 ]" 1
25 1 7 THR H 1 7 THR HA . . 3.000 2.847 2.726 2.948 . 0 0 "[ . 1 . 2 ]" 1
26 1 7 THR H 1 7 THR HB . . 3.500 2.676 2.095 3.120 . 0 0 "[ . 1 . 2 ]" 1
27 1 7 THR H 1 8 TRP H . . 3.500 2.120 1.895 2.845 . 0 0 "[ . 1 . 2 ]" 1
28 1 7 THR H 1 8 TRP HD1 . . 6.000 4.274 3.756 5.469 . 0 0 "[ . 1 . 2 ]" 1
29 1 7 THR H 1 10 VAL QG . . 6.000 3.682 2.876 4.163 . 0 0 "[ . 1 . 2 ]" 1
30 1 7 THR HA 1 8 TRP H . . 3.500 3.554 3.381 3.628 0.128 19 0 "[ . 1 . 2 ]" 1
31 1 7 THR HA 1 9 TRP H . . 6.000 3.755 3.284 3.958 . 0 0 "[ . 1 . 2 ]" 1
32 1 7 THR HA 1 9 TRP HE3 . . 6.000 6.080 6.020 6.120 0.120 10 0 "[ . 1 . 2 ]" 1
33 1 7 THR HA 1 10 VAL H . . 4.000 2.609 2.310 2.767 . 0 0 "[ . 1 . 2 ]" 1
34 1 7 THR HA 1 10 VAL HB . . 4.000 1.992 1.966 2.003 . 0 0 "[ . 1 . 2 ]" 1
35 1 7 THR HA 1 11 ALA H . . 4.000 4.044 4.008 4.073 0.073 20 0 "[ . 1 . 2 ]" 1
36 1 7 THR HB 1 8 TRP H . . 4.000 2.980 2.595 3.572 . 0 0 "[ . 1 . 2 ]" 1
37 1 7 THR HB 1 8 TRP HD1 . . 6.000 5.939 5.415 6.034 0.034 4 0 "[ . 1 . 2 ]" 1
38 1 7 THR HB 1 10 VAL H . . 6.000 5.172 4.985 5.293 . 0 0 "[ . 1 . 2 ]" 1
39 1 7 THR MG 1 8 TRP H . . 6.000 3.373 2.645 3.791 . 0 0 "[ . 1 . 2 ]" 1
40 1 7 THR MG 1 9 TRP H . . 6.000 4.607 4.272 4.836 . 0 0 "[ . 1 . 2 ]" 1
41 1 7 THR MG 1 10 VAL H . . 6.000 4.000 3.443 4.319 . 0 0 "[ . 1 . 2 ]" 1
42 1 7 THR MG 1 11 ALA H . . 6.000 3.505 2.910 4.002 . 0 0 "[ . 1 . 2 ]" 1
43 1 8 TRP H 1 8 TRP HD1 . . 4.000 3.542 3.378 3.695 . 0 0 "[ . 1 . 2 ]" 1
44 1 8 TRP H 1 9 TRP H . . 4.000 2.858 2.667 2.922 . 0 0 "[ . 1 . 2 ]" 1
45 1 8 TRP H 1 10 VAL H . . 6.000 4.160 3.972 4.244 . 0 0 "[ . 1 . 2 ]" 1
46 1 8 TRP HA 1 11 ALA H . . 4.000 3.771 3.708 3.866 . 0 0 "[ . 1 . 2 ]" 1
47 1 8 TRP HA 1 11 ALA MB . . 4.000 3.094 2.886 3.252 . 0 0 "[ . 1 . 2 ]" 1
48 1 8 TRP HE3 1 9 TRP H . . 6.000 4.601 4.017 5.268 . 0 0 "[ . 1 . 2 ]" 1
49 1 8 TRP HE3 1 11 ALA MB . . 4.500 3.630 3.573 3.691 . 0 0 "[ . 1 . 2 ]" 1
50 1 8 TRP HE3 1 12 ILE MD . . 6.000 3.327 3.234 3.508 . 0 0 "[ . 1 . 2 ]" 1
51 1 8 TRP HE3 1 12 ILE QG . . 6.000 5.392 5.336 5.429 . 0 0 "[ . 1 . 2 ]" 1
52 1 8 TRP HZ3 1 11 ALA MB . . 6.000 4.579 4.356 4.804 . 0 0 "[ . 1 . 2 ]" 1
53 1 8 TRP HZ3 1 12 ILE MD . . 6.000 3.122 2.176 4.358 . 0 0 "[ . 1 . 2 ]" 1
54 1 9 TRP H 1 9 TRP HD1 . . 4.000 3.088 3.042 3.125 . 0 0 "[ . 1 . 2 ]" 1
55 1 9 TRP H 1 9 TRP HE3 . . 6.000 4.801 4.733 4.830 . 0 0 "[ . 1 . 2 ]" 1
56 1 9 TRP H 1 10 VAL H . . 3.500 2.391 2.141 2.522 . 0 0 "[ . 1 . 2 ]" 1
57 1 9 TRP H 1 10 VAL HA . . 6.000 4.955 4.752 5.063 . 0 0 "[ . 1 . 2 ]" 1
58 1 9 TRP H 1 10 VAL QG . . 6.000 3.616 3.388 3.798 . 0 0 "[ . 1 . 2 ]" 1
59 1 9 TRP H 1 12 ILE MD . . 6.000 4.545 4.267 4.747 . 0 0 "[ . 1 . 2 ]" 1
60 1 9 TRP HA 1 9 TRP HE3 . . 4.000 3.587 3.552 3.647 . 0 0 "[ . 1 . 2 ]" 1
61 1 9 TRP HA 1 10 VAL H . . 4.500 3.617 3.598 3.627 . 0 0 "[ . 1 . 2 ]" 1
62 1 9 TRP HA 1 12 ILE H . . 3.500 3.259 2.913 3.528 0.028 5 0 "[ . 1 . 2 ]" 1
63 1 9 TRP HA 1 12 ILE HB . . 4.000 3.224 2.368 3.916 . 0 0 "[ . 1 . 2 ]" 1
64 1 9 TRP HA 1 12 ILE MD . . 4.500 2.378 2.234 2.528 . 0 0 "[ . 1 . 2 ]" 1
65 1 9 TRP QB 1 10 VAL H . . 4.500 3.432 3.385 3.497 . 0 0 "[ . 1 . 2 ]" 1
66 1 9 TRP HD1 1 10 VAL H . . 6.000 3.726 3.659 3.861 . 0 0 "[ . 1 . 2 ]" 1
67 1 9 TRP HE3 1 10 VAL H . . 6.000 3.608 3.512 3.858 . 0 0 "[ . 1 . 2 ]" 1
68 1 9 TRP HE3 1 10 VAL HA . . 4.500 2.763 2.644 2.969 . 0 0 "[ . 1 . 2 ]" 1
69 1 9 TRP HE3 1 10 VAL QG . . 6.000 3.748 3.666 3.839 . 0 0 "[ . 1 . 2 ]" 1
70 1 9 TRP HE3 1 12 ILE HB . . 4.500 3.053 2.633 3.472 . 0 0 "[ . 1 . 2 ]" 1
71 1 9 TRP HE3 1 12 ILE MD . . 6.000 4.325 3.919 4.897 . 0 0 "[ . 1 . 2 ]" 1
72 1 9 TRP HE3 1 12 ILE QG . . 6.000 4.820 3.991 5.363 . 0 0 "[ . 1 . 2 ]" 1
73 1 9 TRP HE3 1 12 ILE MG . . 4.500 3.629 3.447 3.753 . 0 0 "[ . 1 . 2 ]" 1
74 1 9 TRP HE3 1 13 LEU QB . . 6.000 3.320 2.670 4.029 . 0 0 "[ . 1 . 2 ]" 1
75 1 10 VAL H 1 10 VAL HB . . 3.500 2.462 2.416 2.496 . 0 0 "[ . 1 . 2 ]" 1
76 1 10 VAL H 1 11 ALA H . . 3.500 2.835 2.709 2.906 . 0 0 "[ . 1 . 2 ]" 1
77 1 10 VAL H 1 11 ALA HA . . 6.000 5.332 5.234 5.381 . 0 0 "[ . 1 . 2 ]" 1
78 1 10 VAL H 1 11 ALA MB . . 6.000 4.368 4.250 4.452 . 0 0 "[ . 1 . 2 ]" 1
79 1 10 VAL H 1 12 ILE H . . 6.000 4.257 4.051 4.413 . 0 0 "[ . 1 . 2 ]" 1
80 1 10 VAL H 1 12 ILE MD . . 6.000 4.797 4.650 4.885 . 0 0 "[ . 1 . 2 ]" 1
81 1 10 VAL HA 1 11 ALA H . . 4.500 3.564 3.508 3.592 . 0 0 "[ . 1 . 2 ]" 1
82 1 10 VAL HA 1 13 LEU H . . 4.000 3.162 2.917 3.467 . 0 0 "[ . 1 . 2 ]" 1
83 1 10 VAL HA 1 13 LEU QB . . 4.000 2.794 2.476 3.221 . 0 0 "[ . 1 . 2 ]" 1
84 1 10 VAL HA 1 14 CYS H . . 4.500 4.509 4.474 4.541 0.041 9 0 "[ . 1 . 2 ]" 1
85 1 10 VAL HB 1 11 ALA H . . 3.500 2.888 2.756 3.109 . 0 0 "[ . 1 . 2 ]" 1
86 1 10 VAL QG 1 11 ALA H . . 6.000 3.373 3.279 3.511 . 0 0 "[ . 1 . 2 ]" 1
87 1 11 ALA H 1 11 ALA MB . . 3.500 2.076 1.942 2.202 . 0 0 "[ . 1 . 2 ]" 1
88 1 11 ALA H 1 12 ILE H . . 3.500 2.690 2.322 2.874 . 0 0 "[ . 1 . 2 ]" 1
89 1 11 ALA H 1 12 ILE HA . . 6.000 5.219 4.895 5.375 . 0 0 "[ . 1 . 2 ]" 1
90 1 11 ALA H 1 12 ILE MD . . 6.000 3.606 3.303 3.796 . 0 0 "[ . 1 . 2 ]" 1
91 1 11 ALA H 1 13 LEU H . . 4.500 4.300 4.068 4.502 0.002 5 0 "[ . 1 . 2 ]" 1
92 1 11 ALA HA 1 12 ILE H . . 4.000 3.574 3.528 3.604 . 0 0 "[ . 1 . 2 ]" 1
93 1 11 ALA HA 1 13 LEU H . . 4.500 4.434 4.265 4.514 0.014 9 0 "[ . 1 . 2 ]" 1
94 1 11 ALA HA 1 14 CYS H . . 4.000 3.153 3.000 3.262 . 0 0 "[ . 1 . 2 ]" 1
95 1 11 ALA HA 1 14 CYS QB . . 4.000 2.333 2.031 2.649 . 0 0 "[ . 1 . 2 ]" 1
96 1 11 ALA HA 1 15 MET H . . 4.500 4.350 4.124 4.512 0.012 8 0 "[ . 1 . 2 ]" 1
97 1 11 ALA MB 1 12 ILE H . . 4.000 2.771 2.589 2.950 . 0 0 "[ . 1 . 2 ]" 1
98 1 11 ALA MB 1 15 MET H . . 6.000 4.702 4.488 4.895 . 0 0 "[ . 1 . 2 ]" 1
99 1 12 ILE H 1 12 ILE HB . . 3.500 2.120 2.057 2.193 . 0 0 "[ . 1 . 2 ]" 1
100 1 12 ILE H 1 12 ILE QG . . 4.500 3.441 3.277 3.587 . 0 0 "[ . 1 . 2 ]" 1
101 1 12 ILE H 1 12 ILE MG . . 4.500 3.554 3.464 3.625 . 0 0 "[ . 1 . 2 ]" 1
102 1 12 ILE H 1 13 LEU H . . 3.500 2.687 2.560 2.763 . 0 0 "[ . 1 . 2 ]" 1
103 1 12 ILE HA 1 13 LEU H . . 4.500 3.614 3.590 3.622 . 0 0 "[ . 1 . 2 ]" 1
104 1 12 ILE HA 1 14 CYS H . . 6.000 3.856 3.751 4.002 . 0 0 "[ . 1 . 2 ]" 1
105 1 12 ILE HA 1 15 MET H . . 4.000 3.119 2.855 3.479 . 0 0 "[ . 1 . 2 ]" 1
106 1 12 ILE HA 1 15 MET QB . . 4.000 2.022 1.974 2.160 . 0 0 "[ . 1 . 2 ]" 1
107 1 12 ILE HA 1 16 LEU H . . 6.000 4.009 3.469 4.690 . 0 0 "[ . 1 . 2 ]" 1
108 1 12 ILE HB 1 13 LEU H . . 3.500 2.840 2.736 3.005 . 0 0 "[ . 1 . 2 ]" 1
109 1 12 ILE MD 1 13 LEU H . . 6.000 4.101 4.009 4.210 . 0 0 "[ . 1 . 2 ]" 1
110 1 12 ILE MD 1 15 MET H . . 6.000 4.814 4.720 4.919 . 0 0 "[ . 1 . 2 ]" 1
111 1 12 ILE QG 1 13 LEU H . . 6.000 4.587 4.541 4.674 . 0 0 "[ . 1 . 2 ]" 1
112 1 12 ILE MG 1 15 MET H . . 6.000 4.173 4.033 4.326 . 0 0 "[ . 1 . 2 ]" 1
113 1 13 LEU H 1 13 LEU QB . . 3.500 2.007 1.964 2.167 . 0 0 "[ . 1 . 2 ]" 1
114 1 13 LEU H 1 14 CYS H . . 3.500 2.528 2.428 2.654 . 0 0 "[ . 1 . 2 ]" 1
115 1 13 LEU H 1 14 CYS QB . . 6.000 4.312 4.207 4.578 . 0 0 "[ . 1 . 2 ]" 1
116 1 13 LEU H 1 15 MET H . . 4.500 3.779 3.706 3.869 . 0 0 "[ . 1 . 2 ]" 1
117 1 13 LEU H 1 16 LEU H . . 6.000 4.769 4.542 5.087 . 0 0 "[ . 1 . 2 ]" 1
118 1 13 LEU HA 1 16 LEU H . . 3.500 3.431 3.243 3.516 0.016 18 0 "[ . 1 . 2 ]" 1
119 1 13 LEU HA 1 16 LEU QB . . 4.000 3.132 2.825 3.415 . 0 0 "[ . 1 . 2 ]" 1
120 1 13 LEU QB 1 14 CYS H . . 3.500 3.176 3.040 3.243 . 0 0 "[ . 1 . 2 ]" 1
121 1 13 LEU QB 1 15 MET H . . 6.000 4.546 4.459 4.616 . 0 0 "[ . 1 . 2 ]" 1
122 1 14 CYS H 1 14 CYS HA . . 3.000 2.911 2.883 2.922 . 0 0 "[ . 1 . 2 ]" 1
123 1 14 CYS H 1 14 CYS QB . . 3.500 2.297 2.210 2.390 . 0 0 "[ . 1 . 2 ]" 1
124 1 14 CYS H 1 15 MET H . . 3.500 2.166 2.043 2.352 . 0 0 "[ . 1 . 2 ]" 1
125 1 14 CYS H 1 15 MET QB . . 4.500 3.677 3.588 3.799 . 0 0 "[ . 1 . 2 ]" 1
126 1 14 CYS H 1 15 MET QG . . 6.000 4.897 4.138 5.449 . 0 0 "[ . 1 . 2 ]" 1
127 1 14 CYS HA 1 17 LEU QB . . 3.500 3.044 2.715 3.238 . 0 0 "[ . 1 . 2 ]" 1
128 1 14 CYS HA 1 18 ALA H . . 4.000 4.011 3.944 4.053 0.053 22 0 "[ . 1 . 2 ]" 1
129 1 14 CYS QB 1 15 MET H . . 4.000 3.399 3.126 3.615 . 0 0 "[ . 1 . 2 ]" 1
130 1 14 CYS QB 1 16 LEU H . . 6.000 4.999 4.572 5.191 . 0 0 "[ . 1 . 2 ]" 1
131 1 15 MET H 1 15 MET QG . . 4.000 3.559 3.213 3.714 . 0 0 "[ . 1 . 2 ]" 1
132 1 15 MET H 1 16 LEU H . . 3.500 2.098 1.960 2.386 . 0 0 "[ . 1 . 2 ]" 1
133 1 15 MET H 1 16 LEU QB . . 4.500 3.790 3.728 3.840 . 0 0 "[ . 1 . 2 ]" 1
134 1 15 MET HA 1 16 LEU H . . 4.500 3.513 3.328 3.601 . 0 0 "[ . 1 . 2 ]" 1
135 1 15 MET QB 1 16 LEU H . . 4.000 3.014 2.740 3.410 . 0 0 "[ . 1 . 2 ]" 1
136 1 15 MET QG 1 16 LEU H . . 6.000 4.122 2.912 4.750 . 0 0 "[ . 1 . 2 ]" 1
137 1 16 LEU H 1 16 LEU QB . . 3.500 2.125 1.992 2.310 . 0 0 "[ . 1 . 2 ]" 1
138 1 16 LEU H 1 16 LEU QD . . 4.000 2.713 2.414 2.868 . 0 0 "[ . 1 . 2 ]" 1
139 1 16 LEU H 1 17 LEU H . . 3.500 2.318 2.036 2.554 . 0 0 "[ . 1 . 2 ]" 1
140 1 16 LEU H 1 18 ALA MB . . 6.000 4.250 3.952 4.532 . 0 0 "[ . 1 . 2 ]" 1
141 1 16 LEU H 1 19 SER H . . 6.000 5.534 4.678 6.008 0.008 12 0 "[ . 1 . 2 ]" 1
142 1 16 LEU QB 1 17 LEU H . . 3.500 2.883 2.408 3.207 . 0 0 "[ . 1 . 2 ]" 1
143 1 16 LEU QD 1 17 LEU H . . 6.000 3.421 1.770 4.214 . 0 0 "[ . 1 . 2 ]" 1
144 1 17 LEU H 1 17 LEU QB . . 3.500 2.081 1.960 2.192 . 0 0 "[ . 1 . 2 ]" 1
145 1 17 LEU H 1 18 ALA MB . . 6.000 4.135 3.594 4.478 . 0 0 "[ . 1 . 2 ]" 1
146 1 17 LEU HA 1 18 ALA H . . 4.000 3.548 3.455 3.612 . 0 0 "[ . 1 . 2 ]" 1
147 1 17 LEU HA 1 20 HIS H . . 3.500 3.335 2.733 3.582 0.082 22 0 "[ . 1 . 2 ]" 1
148 1 17 LEU HA 1 20 HIS QB . . 4.000 1.945 1.759 2.060 . 0 0 "[ . 1 . 2 ]" 1
149 1 17 LEU HA 1 20 HIS HD1 . . 4.500 2.805 1.965 3.995 . 0 0 "[ . 1 . 2 ]" 1
150 1 17 LEU HA 1 21 LEU H . . 4.000 3.890 3.034 4.065 0.065 10 0 "[ . 1 . 2 ]" 1
151 1 17 LEU QB 1 18 ALA H . . 3.500 2.955 2.628 3.234 . 0 0 "[ . 1 . 2 ]" 1
152 1 17 LEU QB 1 20 HIS HD1 . . 4.500 3.910 3.712 4.103 . 0 0 "[ . 1 . 2 ]" 1
153 1 17 LEU QD 1 20 HIS HD1 . . 6.000 3.350 2.066 4.531 . 0 0 "[ . 1 . 2 ]" 1
154 1 18 ALA H 1 18 ALA HA . . 3.000 2.700 2.672 2.824 . 0 0 "[ . 1 . 2 ]" 1
155 1 18 ALA H 1 18 ALA MB . . 3.500 2.068 1.965 2.183 . 0 0 "[ . 1 . 2 ]" 1
156 1 18 ALA H 1 19 SER H . . 3.500 3.222 2.735 3.429 . 0 0 "[ . 1 . 2 ]" 1
157 1 18 ALA HA 1 21 LEU H . . 4.000 3.769 3.418 4.023 0.023 15 0 "[ . 1 . 2 ]" 1
158 1 18 ALA MB 1 19 SER H . . 4.000 2.139 1.949 2.555 . 0 0 "[ . 1 . 2 ]" 1
159 1 18 ALA MB 1 20 HIS H . . 6.000 4.203 3.900 4.427 . 0 0 "[ . 1 . 2 ]" 1
160 1 19 SER H 1 20 HIS H . . 3.000 2.874 2.543 3.013 0.013 12 0 "[ . 1 . 2 ]" 1
161 1 19 SER H 1 20 HIS QB . . 6.000 4.403 3.848 4.753 . 0 0 "[ . 1 . 2 ]" 1
162 1 19 SER HA 1 22 SER H . . 3.500 3.506 3.283 3.586 0.086 14 0 "[ . 1 . 2 ]" 1
163 1 19 SER HA 1 23 THR H . . 4.000 2.419 1.946 3.176 . 0 0 "[ . 1 . 2 ]" 1
164 1 19 SER HA 1 24 VAL H . . 4.000 3.753 2.894 4.072 0.072 22 0 "[ . 1 . 2 ]" 1
165 1 20 HIS H 1 20 HIS QB . . 3.500 2.264 2.073 2.450 . 0 0 "[ . 1 . 2 ]" 1
166 1 20 HIS HA 1 21 LEU H . . 4.000 3.593 3.533 3.613 . 0 0 "[ . 1 . 2 ]" 1
167 1 20 HIS HA 1 23 THR H . . 6.000 5.247 4.864 6.007 0.007 14 0 "[ . 1 . 2 ]" 1
168 1 20 HIS QB 1 21 LEU H . . 3.500 2.815 2.583 3.186 . 0 0 "[ . 1 . 2 ]" 1
169 1 20 HIS HD1 1 24 VAL QG . . 6.000 4.313 3.945 4.468 . 0 0 "[ . 1 . 2 ]" 1
170 1 21 LEU HA 1 24 VAL HB . . 4.000 3.731 2.969 4.092 0.092 21 0 "[ . 1 . 2 ]" 1
171 1 21 LEU QD 1 22 SER H . . 6.000 4.163 3.684 4.467 . 0 0 "[ . 1 . 2 ]" 1
172 1 22 SER H 1 22 SER QB . . 3.500 2.727 2.553 2.889 . 0 0 "[ . 1 . 2 ]" 1
173 1 22 SER H 1 23 THR H . . 3.500 2.576 2.260 3.118 . 0 0 "[ . 1 . 2 ]" 1
174 1 22 SER H 1 24 VAL H . . 4.500 2.410 2.133 2.738 . 0 0 "[ . 1 . 2 ]" 1
175 1 22 SER HA 1 23 THR H . . 4.000 3.629 3.547 3.648 . 0 0 "[ . 1 . 2 ]" 1
176 1 22 SER QB 1 23 THR H . . 4.000 2.036 1.873 2.479 . 0 0 "[ . 1 . 2 ]" 1
177 1 23 THR H 1 23 THR MG . . 4.500 2.908 1.960 3.753 . 0 0 "[ . 1 . 2 ]" 1
178 1 23 THR H 1 24 VAL H . . 3.500 2.285 1.880 2.775 . 0 0 "[ . 1 . 2 ]" 1
179 1 23 THR H 1 25 LYS H . . 4.500 4.136 3.673 4.512 0.012 14 0 "[ . 1 . 2 ]" 1
180 1 23 THR HA 1 24 VAL H . . 3.500 3.392 3.033 3.537 0.037 11 0 "[ . 1 . 2 ]" 1
181 1 23 THR MG 1 24 VAL H . . 6.000 3.582 2.270 4.305 . 0 0 "[ . 1 . 2 ]" 1
182 1 24 VAL H 1 24 VAL HB . . 3.000 2.218 2.026 2.688 . 0 0 "[ . 1 . 2 ]" 1
183 1 24 VAL H 1 24 VAL QG . . 4.000 2.494 2.022 2.740 . 0 0 "[ . 1 . 2 ]" 1
184 1 24 VAL H 1 25 LYS H . . 3.500 2.591 1.898 3.160 . 0 0 "[ . 1 . 2 ]" 1
185 1 24 VAL HA 1 25 LYS H . . 3.500 3.500 3.427 3.635 0.135 12 0 "[ . 1 . 2 ]" 1
186 1 24 VAL HB 1 25 LYS H . . 4.000 3.308 2.214 4.046 0.046 17 0 "[ . 1 . 2 ]" 1
187 1 24 VAL QG 1 25 LYS H . . 6.000 3.109 2.148 3.574 . 0 0 "[ . 1 . 2 ]" 1
188 1 25 LYS H 1 25 LYS HA . . 3.000 2.790 2.679 2.916 . 0 0 "[ . 1 . 2 ]" 1
189 1 25 LYS H 1 25 LYS QB . . 3.000 2.312 2.018 2.507 . 0 0 "[ . 1 . 2 ]" 1
190 1 25 LYS H 1 25 LYS QD . . 3.500 2.837 1.969 3.196 . 0 0 "[ . 1 . 2 ]" 1
191 1 25 LYS H 1 25 LYS QG . . 4.000 2.669 1.940 3.591 . 0 0 "[ . 1 . 2 ]" 1
192 1 25 LYS HA 1 26 ALA H . . 3.000 2.349 2.177 2.705 . 0 0 "[ . 1 . 2 ]" 1
193 1 25 LYS QB 1 26 ALA H . . 4.000 2.881 2.087 3.499 . 0 0 "[ . 1 . 2 ]" 1
194 1 26 ALA H 1 27 ARG H . . 3.000 2.613 1.917 3.001 0.001 18 0 "[ . 1 . 2 ]" 1
195 1 26 ALA MB 1 27 ARG H . . 6.000 3.234 2.084 3.793 . 0 0 "[ . 1 . 2 ]" 1
196 1 27 ARG H 1 27 ARG HA . . 3.000 2.790 2.161 2.913 . 0 0 "[ . 1 . 2 ]" 1
197 1 27 ARG H 1 27 ARG QB . . 3.500 2.648 2.120 3.199 . 0 0 "[ . 1 . 2 ]" 1
198 1 27 ARG H 1 27 ARG QD . . 4.000 3.023 1.938 3.766 . 0 0 "[ . 1 . 2 ]" 1
199 1 27 ARG H 1 27 ARG QG . . 4.000 2.236 1.827 3.552 . 0 0 "[ . 1 . 2 ]" 1
200 1 27 ARG H 1 28 GLY H . . 3.500 2.536 1.886 3.682 0.182 20 0 "[ . 1 . 2 ]" 1
201 1 27 ARG HA 1 28 GLY H . . 3.500 3.431 2.235 3.649 0.149 15 0 "[ . 1 . 2 ]" 1
202 1 27 ARG HA 1 29 ILE H . . 4.500 4.296 3.840 4.514 0.014 21 0 "[ . 1 . 2 ]" 1
203 1 27 ARG QB 1 28 GLY H . . 4.500 3.364 1.811 4.081 . 0 0 "[ . 1 . 2 ]" 1
204 1 27 ARG QG 1 28 GLY H . . 4.000 2.778 1.882 3.752 . 0 0 "[ . 1 . 2 ]" 1
205 1 28 GLY H 1 29 ILE H . . 4.000 3.240 2.280 4.000 0.000 14 0 "[ . 1 . 2 ]" 1
206 1 28 GLY H 1 30 LYS QG . . 6.000 4.925 3.466 5.402 . 0 0 "[ . 1 . 2 ]" 1
207 1 28 GLY QA 1 29 ILE H . . 4.000 2.654 2.411 2.982 . 0 0 "[ . 1 . 2 ]" 1
208 1 29 ILE H 1 29 ILE HB . . 4.000 3.115 2.259 3.731 . 0 0 "[ . 1 . 2 ]" 1
209 1 29 ILE H 1 29 ILE MD . . 4.500 3.295 2.333 3.830 . 0 0 "[ . 1 . 2 ]" 1
210 1 29 ILE H 1 29 ILE QG . . 4.500 2.452 1.889 3.796 . 0 0 "[ . 1 . 2 ]" 1
211 1 29 ILE H 1 30 LYS H . . 4.500 3.644 2.091 4.525 0.025 1 0 "[ . 1 . 2 ]" 1
212 1 29 ILE HA 1 30 LYS H . . 3.500 3.033 2.205 3.578 0.078 21 0 "[ . 1 . 2 ]" 1
213 1 29 ILE MG 1 30 LYS H . . 4.500 3.112 1.920 3.714 . 0 0 "[ . 1 . 2 ]" 1
214 1 30 LYS H 1 30 LYS QG . . 3.500 2.688 2.104 3.221 . 0 0 "[ . 1 . 2 ]" 1
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