NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
634874 |
6j12   |
36228 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_6j12
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 155
_Distance_constraint_stats_list.Viol_count 522
_Distance_constraint_stats_list.Viol_total 463.095
_Distance_constraint_stats_list.Viol_max 0.260
_Distance_constraint_stats_list.Viol_rms 0.0254
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0075
_Distance_constraint_stats_list.Viol_average_violations_only 0.0444
_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 LYS 0.922 0.247 7 0 "[ . 1 . 2]"
1 2 TYR 3.382 0.260 4 0 "[ . 1 . 2]"
1 3 GLU 1.280 0.066 20 0 "[ . 1 . 2]"
1 4 ILE 3.752 0.260 4 0 "[ . 1 . 2]"
1 5 THR 1.165 0.159 17 0 "[ . 1 . 2]"
1 6 THR 0.652 0.159 17 0 "[ . 1 . 2]"
1 7 ILE 2.934 0.127 6 0 "[ . 1 . 2]"
1 8 HIS 1.178 0.118 19 0 "[ . 1 . 2]"
1 9 ASN 2.266 0.127 6 0 "[ . 1 . 2]"
1 10 LEU 3.603 0.260 19 0 "[ . 1 . 2]"
1 11 PHE 3.713 0.260 19 0 "[ . 1 . 2]"
1 12 ARG 0.461 0.071 8 0 "[ . 1 . 2]"
1 13 LYS 1.079 0.075 8 0 "[ . 1 . 2]"
1 14 LEU 0.734 0.230 16 0 "[ . 1 . 2]"
1 15 THR 2.314 0.230 16 0 "[ . 1 . 2]"
1 16 HIS 2.161 0.162 11 0 "[ . 1 . 2]"
1 17 ARG 2.166 0.176 19 0 "[ . 1 . 2]"
1 18 LEU 0.733 0.056 3 0 "[ . 1 . 2]"
1 19 PHE 0.369 0.079 16 0 "[ . 1 . 2]"
1 20 ARG 0.170 0.055 18 0 "[ . 1 . 2]"
1 21 ARG 0.186 0.056 2 0 "[ . 1 . 2]"
1 22 ASN 0.272 0.056 2 0 "[ . 1 . 2]"
1 23 PHE 1.233 0.081 16 0 "[ . 1 . 2]"
1 24 GLY 0.869 0.079 14 0 "[ . 1 . 2]"
1 25 TYR 0.034 0.007 16 0 "[ . 1 . 2]"
1 26 THR 0.411 0.070 6 0 "[ . 1 . 2]"
1 27 LEU 0.544 0.070 6 0 "[ . 1 . 2]"
1 28 ARG 0.073 0.055 10 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 LYS HA 1 2 TYR H . . 3.300 2.988 2.140 3.547 0.247 7 0 "[ . 1 . 2]" 1
2 1 1 LYS QB 1 2 TYR H . . 3.300 3.011 1.908 3.440 0.140 17 0 "[ . 1 . 2]" 1
3 1 2 TYR H 1 2 TYR HB2 . . 3.500 3.024 2.472 3.178 . 0 0 "[ . 1 . 2]" 1
4 1 2 TYR H 1 2 TYR HB3 . . 3.500 2.650 2.508 3.352 . 0 0 "[ . 1 . 2]" 1
5 1 2 TYR H 1 3 GLU H . . 3.500 2.644 2.510 2.795 . 0 0 "[ . 1 . 2]" 1
6 1 2 TYR HA 1 3 GLU H . . 3.500 3.554 3.534 3.566 0.066 20 0 "[ . 1 . 2]" 1
7 1 2 TYR HA 1 5 THR H . . 4.500 4.411 3.820 4.611 0.111 17 0 "[ . 1 . 2]" 1
8 1 2 TYR HB2 1 3 GLU H . . 3.500 3.443 2.669 3.531 0.031 15 0 "[ . 1 . 2]" 1
9 1 2 TYR HB3 1 3 GLU H . . 3.500 1.945 1.910 2.011 . 0 0 "[ . 1 . 2]" 1
10 1 2 TYR HB3 1 4 ILE H . . 4.000 4.010 3.803 4.260 0.260 4 0 "[ . 1 . 2]" 1
11 1 3 GLU H 1 3 GLU HB2 . . 3.800 2.260 2.076 2.563 . 0 0 "[ . 1 . 2]" 1
12 1 3 GLU H 1 3 GLU HB3 . . 3.800 3.434 3.163 3.687 . 0 0 "[ . 1 . 2]" 1
13 1 3 GLU H 1 3 GLU QG . . 3.800 3.122 2.209 3.740 . 0 0 "[ . 1 . 2]" 1
14 1 3 GLU H 1 4 ILE H . . 3.500 2.467 2.189 2.733 . 0 0 "[ . 1 . 2]" 1
15 1 3 GLU HA 1 4 ILE H . . 3.500 3.346 3.102 3.520 0.020 18 0 "[ . 1 . 2]" 1
16 1 3 GLU HB2 1 4 ILE H . . 3.800 3.490 3.076 3.842 0.042 9 0 "[ . 1 . 2]" 1
17 1 4 ILE H 1 4 ILE HB . . 3.500 3.565 3.250 3.645 0.145 12 0 "[ . 1 . 2]" 1
18 1 4 ILE H 1 4 ILE MD . . 3.500 3.138 1.783 3.628 0.128 17 0 "[ . 1 . 2]" 1
19 1 4 ILE H 1 4 ILE MG . . 3.500 2.215 1.862 3.052 . 0 0 "[ . 1 . 2]" 1
20 1 4 ILE H 1 5 THR H . . 3.500 2.453 1.921 2.705 . 0 0 "[ . 1 . 2]" 1
21 1 4 ILE HA 1 5 THR H . . 3.500 3.427 3.214 3.500 . 0 0 "[ . 1 . 2]" 1
22 1 4 ILE MD 1 5 THR H . . 3.500 2.599 1.894 3.512 0.012 3 0 "[ . 1 . 2]" 1
23 1 5 THR H 1 5 THR HB . . 3.500 3.186 2.553 3.572 0.072 17 0 "[ . 1 . 2]" 1
24 1 5 THR H 1 5 THR HG1 . . 4.100 2.910 1.953 4.259 0.159 10 0 "[ . 1 . 2]" 1
25 1 5 THR H 1 6 THR H . . 5.000 3.201 2.342 4.513 . 0 0 "[ . 1 . 2]" 1
26 1 5 THR HA 1 6 THR H . . 3.500 2.978 2.141 3.553 0.053 15 0 "[ . 1 . 2]" 1
27 1 5 THR HG1 1 6 THR H . . 3.800 3.463 2.706 3.959 0.159 17 0 "[ . 1 . 2]" 1
28 1 6 THR H 1 6 THR HB . . 3.500 3.213 2.469 3.603 0.103 4 0 "[ . 1 . 2]" 1
29 1 6 THR H 1 6 THR HG1 . . 3.800 2.572 1.941 3.586 . 0 0 "[ . 1 . 2]" 1
30 1 6 THR H 1 7 ILE H . . 5.000 3.836 2.637 4.391 . 0 0 "[ . 1 . 2]" 1
31 1 6 THR HA 1 7 ILE H . . 3.500 2.553 2.142 3.558 0.058 20 0 "[ . 1 . 2]" 1
32 1 7 ILE H 1 7 ILE HB . . 3.500 2.918 2.548 3.570 0.070 20 0 "[ . 1 . 2]" 1
33 1 7 ILE H 1 7 ILE MD . . 3.500 2.971 2.014 3.608 0.108 15 0 "[ . 1 . 2]" 1
34 1 7 ILE H 1 7 ILE QG . . 3.500 2.682 1.824 3.497 . 0 0 "[ . 1 . 2]" 1
35 1 7 ILE H 1 8 HIS H . . 3.500 2.791 2.510 3.432 . 0 0 "[ . 1 . 2]" 1
36 1 7 ILE HB 1 8 HIS H . . 3.500 1.949 1.793 2.125 . 0 0 "[ . 1 . 2]" 1
37 1 7 ILE HB 1 9 ASN H . . 4.000 4.003 3.521 4.127 0.127 6 0 "[ . 1 . 2]" 1
38 1 7 ILE MD 1 8 HIS H . . 3.500 3.137 2.344 3.548 0.048 2 0 "[ . 1 . 2]" 1
39 1 7 ILE MD 1 11 PHE QE . . 5.000 5.029 5.002 5.064 0.064 11 0 "[ . 1 . 2]" 1
40 1 8 HIS H 1 8 HIS HB2 . . 3.500 2.416 2.068 3.073 . 0 0 "[ . 1 . 2]" 1
41 1 8 HIS H 1 8 HIS HB3 . . 3.500 3.424 2.635 3.584 0.084 2 0 "[ . 1 . 2]" 1
42 1 8 HIS H 1 9 ASN H . . 3.500 2.335 1.889 2.689 . 0 0 "[ . 1 . 2]" 1
43 1 8 HIS HA 1 9 ASN H . . 3.500 3.368 3.120 3.569 0.069 1 0 "[ . 1 . 2]" 1
44 1 8 HIS HB2 1 9 ASN H . . 3.800 3.401 2.512 3.918 0.118 19 0 "[ . 1 . 2]" 1
45 1 8 HIS HB3 1 9 ASN H . . 4.300 3.441 2.050 4.272 . 0 0 "[ . 1 . 2]" 1
46 1 9 ASN H 1 9 ASN QB . . 3.500 2.371 2.083 2.964 . 0 0 "[ . 1 . 2]" 1
47 1 9 ASN H 1 10 LEU H . . 3.500 2.904 1.940 3.581 0.081 15 0 "[ . 1 . 2]" 1
48 1 9 ASN HA 1 10 LEU H . . 3.500 3.178 2.576 3.564 0.064 4 0 "[ . 1 . 2]" 1
49 1 10 LEU H 1 10 LEU QB . . 3.500 2.560 2.061 3.088 . 0 0 "[ . 1 . 2]" 1
50 1 10 LEU H 1 10 LEU QD . . 3.500 2.626 1.794 3.660 0.160 10 0 "[ . 1 . 2]" 1
51 1 10 LEU H 1 10 LEU HG . . 3.500 2.887 1.948 3.674 0.174 12 0 "[ . 1 . 2]" 1
52 1 10 LEU H 1 11 PHE H . . 3.500 2.908 1.864 3.705 0.205 18 0 "[ . 1 . 2]" 1
53 1 10 LEU HA 1 11 PHE H . . 3.500 3.084 2.335 3.570 0.070 3 0 "[ . 1 . 2]" 1
54 1 10 LEU QD 1 11 PHE H . . 3.500 3.424 2.266 3.760 0.260 19 0 "[ . 1 . 2]" 1
55 1 11 PHE H 1 11 PHE HB2 . . 3.500 2.683 2.106 3.622 0.122 6 0 "[ . 1 . 2]" 1
56 1 11 PHE H 1 11 PHE HB3 . . 3.500 3.322 2.491 3.584 0.084 11 0 "[ . 1 . 2]" 1
57 1 11 PHE H 1 12 ARG H . . 5.500 3.585 1.975 4.499 . 0 0 "[ . 1 . 2]" 1
58 1 11 PHE HA 1 12 ARG H . . 3.500 2.608 2.140 3.504 0.004 8 0 "[ . 1 . 2]" 1
59 1 11 PHE QD 1 19 PHE HB3 . . 5.000 4.817 3.887 5.022 0.022 6 0 "[ . 1 . 2]" 1
60 1 11 PHE QD 1 19 PHE QD . . 5.000 3.863 2.483 4.991 . 0 0 "[ . 1 . 2]" 1
61 1 11 PHE QE 1 19 PHE QE . . 3.800 3.266 2.129 3.802 0.002 2 0 "[ . 1 . 2]" 1
62 1 12 ARG H 1 12 ARG QB . . 3.500 2.403 2.057 2.981 . 0 0 "[ . 1 . 2]" 1
63 1 12 ARG H 1 12 ARG QG . . 3.800 3.151 2.134 3.871 0.071 8 0 "[ . 1 . 2]" 1
64 1 12 ARG H 1 13 LYS H . . 5.500 2.768 1.897 4.108 . 0 0 "[ . 1 . 2]" 1
65 1 12 ARG HA 1 13 LYS H . . 3.500 3.208 2.221 3.563 0.063 3 0 "[ . 1 . 2]" 1
66 1 13 LYS H 1 13 LYS QB . . 3.500 2.444 2.046 3.132 . 0 0 "[ . 1 . 2]" 1
67 1 13 LYS H 1 13 LYS QD . . 4.200 3.673 2.836 4.275 0.075 8 0 "[ . 1 . 2]" 1
68 1 13 LYS H 1 13 LYS QG . . 4.200 3.177 1.892 4.051 . 0 0 "[ . 1 . 2]" 1
69 1 13 LYS HA 1 14 LEU H . . 3.500 3.002 2.141 3.554 0.054 20 0 "[ . 1 . 2]" 1
70 1 13 LYS QG 1 15 THR H . . 4.200 3.919 2.110 4.234 0.034 9 0 "[ . 1 . 2]" 1
71 1 14 LEU H 1 14 LEU QB . . 3.500 2.732 2.377 2.977 . 0 0 "[ . 1 . 2]" 1
72 1 14 LEU H 1 14 LEU QD . . 3.800 2.325 1.910 3.058 . 0 0 "[ . 1 . 2]" 1
73 1 14 LEU H 1 14 LEU HG . . 4.500 2.488 1.946 4.610 0.110 16 0 "[ . 1 . 2]" 1
74 1 14 LEU H 1 15 THR H . . 3.500 2.567 1.885 3.064 . 0 0 "[ . 1 . 2]" 1
75 1 14 LEU QD 1 15 THR H . . 4.500 3.652 2.698 4.243 . 0 0 "[ . 1 . 2]" 1
76 1 14 LEU HG 1 15 THR H . . 3.900 3.151 2.086 4.130 0.230 16 0 "[ . 1 . 2]" 1
77 1 15 THR H 1 15 THR HB . . 3.800 3.647 3.433 3.778 . 0 0 "[ . 1 . 2]" 1
78 1 15 THR H 1 15 THR HG1 . . 3.800 2.473 1.880 3.620 . 0 0 "[ . 1 . 2]" 1
79 1 15 THR H 1 16 HIS H . . 3.500 3.065 2.283 3.524 0.024 8 0 "[ . 1 . 2]" 1
80 1 15 THR HA 1 16 HIS H . . 3.500 3.136 2.422 3.571 0.071 2 0 "[ . 1 . 2]" 1
81 1 15 THR HB 1 16 HIS H . . 4.200 3.493 2.121 4.306 0.106 13 0 "[ . 1 . 2]" 1
82 1 15 THR HG1 1 16 HIS H . . 4.200 2.936 1.859 4.254 0.054 14 0 "[ . 1 . 2]" 1
83 1 15 THR HG1 1 17 ARG H . . 4.000 3.965 3.398 4.176 0.176 19 0 "[ . 1 . 2]" 1
84 1 16 HIS H 1 16 HIS HB2 . . 3.800 3.303 2.083 3.705 . 0 0 "[ . 1 . 2]" 1
85 1 16 HIS H 1 16 HIS HB3 . . 3.500 3.090 2.619 3.618 0.118 14 0 "[ . 1 . 2]" 1
86 1 16 HIS HA 1 17 ARG H . . 3.500 2.826 2.178 3.443 . 0 0 "[ . 1 . 2]" 1
87 1 16 HIS HA 1 20 ARG H . . 4.000 3.557 2.554 3.990 . 0 0 "[ . 1 . 2]" 1
88 1 16 HIS HB2 1 17 ARG H . . 4.200 4.081 3.319 4.362 0.162 11 0 "[ . 1 . 2]" 1
89 1 17 ARG H 1 17 ARG HB2 . . 3.500 2.417 2.079 3.614 0.114 4 0 "[ . 1 . 2]" 1
90 1 17 ARG H 1 17 ARG HB3 . . 3.500 3.122 2.389 3.471 . 0 0 "[ . 1 . 2]" 1
91 1 17 ARG H 1 17 ARG QG . . 4.000 3.500 1.994 3.973 . 0 0 "[ . 1 . 2]" 1
92 1 17 ARG H 1 18 LEU H . . 3.500 2.733 1.902 3.250 . 0 0 "[ . 1 . 2]" 1
93 1 17 ARG HA 1 18 LEU H . . 3.500 3.530 3.463 3.556 0.056 3 0 "[ . 1 . 2]" 1
94 1 18 LEU H 1 18 LEU QB . . 3.500 2.576 2.319 3.085 . 0 0 "[ . 1 . 2]" 1
95 1 18 LEU H 1 18 LEU QD . . 3.800 3.068 2.162 3.787 . 0 0 "[ . 1 . 2]" 1
96 1 18 LEU H 1 18 LEU HG . . 4.000 3.119 2.045 3.823 . 0 0 "[ . 1 . 2]" 1
97 1 18 LEU HA 1 19 PHE H . . 3.500 3.402 2.845 3.539 0.039 11 0 "[ . 1 . 2]" 1
98 1 18 LEU HA 1 20 ARG H . . 4.000 3.822 3.326 4.001 0.001 5 0 "[ . 1 . 2]" 1
99 1 18 LEU QB 1 19 PHE H . . 4.500 3.091 2.593 4.015 . 0 0 "[ . 1 . 2]" 1
100 1 18 LEU QD 1 19 PHE H . . 4.500 3.922 2.808 4.501 0.001 5 0 "[ . 1 . 2]" 1
101 1 18 LEU HG 1 19 PHE H . . 5.000 4.183 2.156 4.988 . 0 0 "[ . 1 . 2]" 1
102 1 19 PHE H 1 19 PHE HB2 . . 3.500 2.256 2.071 2.717 . 0 0 "[ . 1 . 2]" 1
103 1 19 PHE H 1 19 PHE HB3 . . 3.500 3.283 2.816 3.579 0.079 16 0 "[ . 1 . 2]" 1
104 1 19 PHE HA 1 20 ARG H . . 3.500 3.450 3.139 3.501 0.001 6 0 "[ . 1 . 2]" 1
105 1 19 PHE HA 1 23 PHE H . . 4.200 4.063 3.493 4.201 0.001 19 0 "[ . 1 . 2]" 1
106 1 19 PHE HB2 1 20 ARG H . . 3.800 3.420 3.074 3.835 0.035 18 0 "[ . 1 . 2]" 1
107 1 20 ARG H 1 20 ARG QB . . 3.500 2.241 2.043 2.700 . 0 0 "[ . 1 . 2]" 1
108 1 20 ARG H 1 20 ARG QG . . 4.000 3.452 1.977 4.031 0.031 18 0 "[ . 1 . 2]" 1
109 1 20 ARG H 1 21 ARG H . . 3.500 2.670 2.273 3.230 . 0 0 "[ . 1 . 2]" 1
110 1 20 ARG HA 1 21 ARG H . . 3.500 3.410 2.859 3.555 0.055 18 0 "[ . 1 . 2]" 1
111 1 20 ARG QB 1 21 ARG H . . 4.500 3.031 1.941 3.829 . 0 0 "[ . 1 . 2]" 1
112 1 21 ARG H 1 21 ARG QB . . 3.500 2.385 2.162 2.674 . 0 0 "[ . 1 . 2]" 1
113 1 21 ARG H 1 21 ARG QG . . 4.300 3.383 1.989 4.128 . 0 0 "[ . 1 . 2]" 1
114 1 21 ARG H 1 22 ASN H . . 3.500 2.401 1.902 2.648 . 0 0 "[ . 1 . 2]" 1
115 1 21 ARG HA 1 22 ASN H . . 3.500 3.370 2.958 3.556 0.056 2 0 "[ . 1 . 2]" 1
116 1 21 ARG QB 1 22 ASN H . . 4.500 3.034 1.921 3.757 . 0 0 "[ . 1 . 2]" 1
117 1 21 ARG QG 1 22 ASN H . . 4.500 3.941 2.141 4.490 . 0 0 "[ . 1 . 2]" 1
118 1 22 ASN H 1 22 ASN HB2 . . 3.500 2.230 2.068 2.576 . 0 0 "[ . 1 . 2]" 1
119 1 22 ASN HA 1 23 PHE H . . 3.500 3.475 3.412 3.501 0.001 5 0 "[ . 1 . 2]" 1
120 1 22 ASN HA 1 24 GLY H . . 3.800 3.784 3.700 3.828 0.028 6 0 "[ . 1 . 2]" 1
121 1 22 ASN HB2 1 23 PHE H . . 3.500 3.313 3.047 3.508 0.008 6 0 "[ . 1 . 2]" 1
122 1 22 ASN HB3 1 23 PHE H . . 3.500 3.298 2.981 3.504 0.004 6 0 "[ . 1 . 2]" 1
123 1 23 PHE H 1 23 PHE HB2 . . 3.500 2.475 2.066 3.581 0.081 16 0 "[ . 1 . 2]" 1
124 1 23 PHE H 1 23 PHE HB3 . . 3.500 3.129 2.397 3.500 0.000 9 0 "[ . 1 . 2]" 1
125 1 23 PHE HA 1 24 GLY H . . 3.500 3.483 3.451 3.526 0.026 12 0 "[ . 1 . 2]" 1
126 1 23 PHE HA 1 25 TYR H . . 3.800 3.690 3.557 3.802 0.002 14 0 "[ . 1 . 2]" 1
127 1 23 PHE HA 1 27 LEU H . . 4.200 3.833 2.115 4.186 . 0 0 "[ . 1 . 2]" 1
128 1 23 PHE QB 1 27 LEU H . . 4.200 4.110 3.277 4.209 0.009 16 0 "[ . 1 . 2]" 1
129 1 23 PHE HB2 1 24 GLY H . . 3.800 3.441 3.146 3.851 0.051 16 0 "[ . 1 . 2]" 1
130 1 23 PHE HB3 1 24 GLY H . . 3.800 3.516 3.112 3.879 0.079 14 0 "[ . 1 . 2]" 1
131 1 24 GLY H 1 25 TYR H . . 3.500 2.748 2.579 2.803 . 0 0 "[ . 1 . 2]" 1
132 1 24 GLY HA2 1 25 TYR H . . 3.500 3.467 3.431 3.488 . 0 0 "[ . 1 . 2]" 1
133 1 24 GLY HA3 1 25 TYR H . . 3.500 3.011 2.967 3.076 . 0 0 "[ . 1 . 2]" 1
134 1 24 GLY HA3 1 25 TYR QD . . 3.500 3.474 3.385 3.500 . 13 0 "[ . 1 . 2]" 1
135 1 25 TYR H 1 25 TYR HB2 . . 3.500 2.213 2.196 2.289 . 0 0 "[ . 1 . 2]" 1
136 1 25 TYR H 1 25 TYR HB3 . . 3.500 3.495 3.461 3.507 0.007 16 0 "[ . 1 . 2]" 1
137 1 25 TYR H 1 26 THR H . . 3.500 2.331 2.044 2.434 . 0 0 "[ . 1 . 2]" 1
138 1 25 TYR HA 1 26 THR H . . 3.500 3.476 3.419 3.503 0.003 16 0 "[ . 1 . 2]" 1
139 1 25 TYR HB2 1 26 THR H . . 3.800 3.070 2.943 3.329 . 0 0 "[ . 1 . 2]" 1
140 1 25 TYR HB3 1 26 THR H . . 3.800 3.573 3.427 3.649 . 0 0 "[ . 1 . 2]" 1
141 1 26 THR H 1 26 THR HB . . 3.500 3.436 2.854 3.502 0.002 16 0 "[ . 1 . 2]" 1
142 1 26 THR H 1 26 THR HG1 . . 3.800 2.185 1.946 3.021 . 0 0 "[ . 1 . 2]" 1
143 1 26 THR H 1 27 LEU H . . 3.500 2.438 2.244 2.860 . 0 0 "[ . 1 . 2]" 1
144 1 26 THR HA 1 27 LEU H . . 3.500 3.517 3.463 3.570 0.070 6 0 "[ . 1 . 2]" 1
145 1 26 THR HB 1 27 LEU H . . 3.800 3.120 2.037 3.593 . 0 0 "[ . 1 . 2]" 1
146 1 26 THR HG1 1 27 LEU H . . 4.200 2.401 1.950 3.315 . 0 0 "[ . 1 . 2]" 1
147 1 26 THR HG1 1 28 ARG H . . 4.800 4.711 4.545 4.805 0.005 6 0 "[ . 1 . 2]" 1
148 1 27 LEU H 1 27 LEU QB . . 3.500 2.223 2.022 2.569 . 0 0 "[ . 1 . 2]" 1
149 1 27 LEU H 1 27 LEU QD . . 3.800 3.286 2.193 3.801 0.001 9 0 "[ . 1 . 2]" 1
150 1 27 LEU H 1 27 LEU HG . . 4.000 3.382 2.251 4.029 0.029 5 0 "[ . 1 . 2]" 1
151 1 27 LEU H 1 28 ARG H . . 3.500 2.518 2.049 3.354 . 0 0 "[ . 1 . 2]" 1
152 1 27 LEU HA 1 28 ARG H . . 3.500 3.392 2.565 3.555 0.055 10 0 "[ . 1 . 2]" 1
153 1 27 LEU QD 1 28 ARG H . . 4.500 3.915 2.801 4.458 . 0 0 "[ . 1 . 2]" 1
154 1 28 ARG H 1 28 ARG QB . . 3.500 2.286 2.070 2.455 . 0 0 "[ . 1 . 2]" 1
155 1 28 ARG H 1 28 ARG QG . . 4.000 3.570 2.185 3.970 . 0 0 "[ . 1 . 2]" 1
stop_
save_
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