NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
618009 |
5tbq   |
30178 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_5tbq
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 131
_Distance_constraint_stats_list.Viol_count 456
_Distance_constraint_stats_list.Viol_total 1739.474
_Distance_constraint_stats_list.Viol_max 0.958
_Distance_constraint_stats_list.Viol_rms 0.1092
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0332
_Distance_constraint_stats_list.Viol_average_violations_only 0.1907
_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 GLU 3.752 0.719 4 5 "[ +. 1* - ** 2]"
1 3 CGU 17.786 0.816 1 13 "[+*-*.*** * * *** *]"
1 4 CGU 0.406 0.083 11 0 "[ . 1 . 2]"
1 5 LEU 11.451 0.719 4 5 "[ +. 1* - ** 2]"
1 6 ALA 11.521 0.816 1 13 "[+*-*.*** * * *** *]"
1 7 CGU 9.360 0.355 17 0 "[ . 1 . 2]"
1 8 LYS 4.268 0.495 8 0 "[ . 1 . 2]"
1 9 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 10 CGU 3.139 0.120 15 0 "[ . 1 . 2]"
1 11 PHE 20.750 0.495 8 0 "[ . 1 . 2]"
1 12 ALA 2.989 0.358 13 0 "[ . 1 . 2]"
1 13 ARG 4.617 0.490 18 0 "[ . 1 . 2]"
1 14 CGU 4.645 0.161 16 0 "[ . 1 . 2]"
1 15 LEU 12.744 0.958 11 8 "[ * * 1+-* * **]"
1 16 ALA 2.831 0.490 18 0 "[ . 1 . 2]"
1 17 ASN 2.201 0.218 19 0 "[ . 1 . 2]"
1 18 TYR 9.080 0.952 5 5 "[ * + 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 GLU HA 1 5 LEU MD2 3.500 2.800 5.000 3.447 2.081 4.483 0.719 4 5 "[ +. 1* - ** 2]" 1
2 1 3 CGU HA 1 3 CGU HB2 3.500 2.800 4.500 3.056 3.053 3.059 . 0 0 "[ . 1 . 2]" 1
3 1 3 CGU HA 1 6 ALA H 3.500 2.800 4.000 3.386 3.142 3.690 . 0 0 "[ . 1 . 2]" 1
4 1 3 CGU HA 1 6 ALA MB 3.500 2.800 4.500 2.283 1.984 2.639 0.816 1 13 "[+*-*.*** * * *** *]" 1
5 1 3 CGU HB2 1 3 CGU HG 3.500 2.800 4.500 2.465 2.440 2.482 0.360 7 0 "[ . 1 . 2]" 1
6 1 3 CGU HG 1 4 CGU HA 4.500 . 5.500 3.613 3.503 3.724 . 0 0 "[ . 1 . 2]" 1
7 1 3 CGU HG 1 7 CGU HG 3.500 2.800 5.000 2.771 2.716 2.918 0.084 8 0 "[ . 1 . 2]" 1
8 1 4 CGU HA 1 4 CGU HB2 2.500 . 3.500 2.638 2.476 2.879 . 0 0 "[ . 1 . 2]" 1
9 1 4 CGU HA 1 4 CGU HG 2.500 . 3.000 2.406 2.139 2.730 . 0 0 "[ . 1 . 2]" 1
10 1 4 CGU HA 1 5 LEU H 3.500 2.800 4.000 3.566 3.510 3.609 . 0 0 "[ . 1 . 2]" 1
11 1 4 CGU HA 1 6 ALA H 4.500 3.800 5.000 4.715 4.573 4.875 . 0 0 "[ . 1 . 2]" 1
12 1 4 CGU HA 1 8 LYS H 4.500 3.800 5.000 3.992 3.717 4.400 0.083 11 0 "[ . 1 . 2]" 1
13 1 4 CGU HB2 1 5 LEU H 2.500 . 3.500 3.237 2.757 3.515 0.015 8 0 "[ . 1 . 2]" 1
14 1 5 LEU H 1 5 LEU HA 2.500 . 3.000 2.877 2.802 2.940 . 0 0 "[ . 1 . 2]" 1
15 1 5 LEU H 1 5 LEU HB2 2.500 . 3.500 2.671 2.199 3.608 0.108 15 0 "[ . 1 . 2]" 1
16 1 5 LEU H 1 5 LEU HB3 2.500 . 3.500 3.227 2.419 3.581 0.081 2 0 "[ . 1 . 2]" 1
17 1 5 LEU H 1 5 LEU MD2 3.500 2.800 4.500 3.851 3.166 4.292 . 0 0 "[ . 1 . 2]" 1
18 1 5 LEU H 1 5 LEU HG 3.000 2.300 3.500 3.159 2.275 3.559 0.059 9 0 "[ . 1 . 2]" 1
19 1 5 LEU H 1 6 ALA H 2.500 . 3.000 2.635 2.380 2.912 . 0 0 "[ . 1 . 2]" 1
20 1 5 LEU HA 1 5 LEU HB3 2.500 . 3.500 2.577 2.485 2.677 . 0 0 "[ . 1 . 2]" 1
21 1 5 LEU HA 1 5 LEU MD2 2.500 . 4.000 3.667 3.149 4.107 0.107 15 0 "[ . 1 . 2]" 1
22 1 5 LEU HA 1 6 ALA H 3.500 2.800 4.000 3.562 3.530 3.591 . 0 0 "[ . 1 . 2]" 1
23 1 5 LEU HA 1 8 LYS H 3.500 2.800 4.000 3.452 3.283 3.629 . 0 0 "[ . 1 . 2]" 1
24 1 5 LEU HA 1 9 ALA H 4.500 . 5.500 3.495 2.966 3.746 . 0 0 "[ . 1 . 2]" 1
25 1 5 LEU HB2 1 5 LEU MD2 3.500 2.800 5.000 2.603 2.508 2.871 0.292 15 0 "[ . 1 . 2]" 1
26 1 5 LEU HB2 1 6 ALA H 2.500 . 3.500 2.910 2.487 3.798 0.298 15 0 "[ . 1 . 2]" 1
27 1 5 LEU HB3 1 5 LEU MD2 2.500 . 4.000 2.187 2.076 2.245 . 0 0 "[ . 1 . 2]" 1
28 1 6 ALA H 1 6 ALA HA 2.500 . 3.000 2.820 2.795 2.840 . 0 0 "[ . 1 . 2]" 1
29 1 6 ALA H 1 6 ALA MB 2.500 . 3.500 2.197 2.060 2.265 . 0 0 "[ . 1 . 2]" 1
30 1 6 ALA H 1 9 ALA H 4.500 . 5.500 4.472 4.384 4.532 . 0 0 "[ . 1 . 2]" 1
31 1 7 CGU HA 1 7 CGU HB2 3.500 2.800 4.500 2.514 2.445 2.570 0.355 17 0 "[ . 1 . 2]" 1
32 1 7 CGU HA 1 7 CGU HG 3.500 2.800 4.000 2.747 2.675 2.846 0.125 15 0 "[ . 1 . 2]" 1
33 1 7 CGU HA 1 8 LYS H 3.500 2.800 4.000 3.577 3.562 3.590 . 0 0 "[ . 1 . 2]" 1
34 1 7 CGU HA 1 11 PHE H 4.500 3.800 5.000 3.713 3.679 3.751 0.121 14 0 "[ . 1 . 2]" 1
35 1 7 CGU HB2 1 7 CGU HG 3.500 2.800 4.500 3.029 3.024 3.034 . 0 0 "[ . 1 . 2]" 1
36 1 7 CGU HB2 1 8 LYS H 2.500 . 3.500 3.333 3.194 3.462 . 0 0 "[ . 1 . 2]" 1
37 1 8 LYS H 1 8 LYS HA 2.500 . 3.000 2.843 2.823 2.868 . 0 0 "[ . 1 . 2]" 1
38 1 8 LYS H 1 8 LYS QB 2.500 . 3.500 2.331 2.047 2.535 . 0 0 "[ . 1 . 2]" 1
39 1 8 LYS H 1 8 LYS HD2 3.500 2.800 4.500 3.823 3.308 4.582 0.082 14 0 "[ . 1 . 2]" 1
40 1 8 LYS H 1 9 ALA H 2.500 . 3.000 2.755 2.671 2.840 . 0 0 "[ . 1 . 2]" 1
41 1 8 LYS HA 1 8 LYS QB 2.500 . 3.500 2.423 2.352 2.546 . 0 0 "[ . 1 . 2]" 1
42 1 8 LYS HA 1 8 LYS HD2 3.500 2.800 4.500 4.091 2.727 4.557 0.073 13 0 "[ . 1 . 2]" 1
43 1 8 LYS HA 1 9 ALA H 3.500 2.800 4.000 3.563 3.546 3.579 . 0 0 "[ . 1 . 2]" 1
44 1 8 LYS HA 1 11 PHE H 3.500 2.800 4.000 3.591 3.496 3.691 . 0 0 "[ . 1 . 2]" 1
45 1 8 LYS HA 1 11 PHE HB2 3.500 2.800 4.500 4.319 4.218 4.414 . 0 0 "[ . 1 . 2]" 1
46 1 8 LYS HA 1 11 PHE HB3 3.500 2.800 4.500 2.683 2.632 2.761 0.168 13 0 "[ . 1 . 2]" 1
47 1 8 LYS HA 1 11 PHE QD 3.500 2.800 4.000 3.128 2.560 3.442 0.240 10 0 "[ . 1 . 2]" 1
48 1 8 LYS HA 1 12 ALA H 4.500 . 5.500 3.683 3.342 4.102 . 0 0 "[ . 1 . 2]" 1
49 1 8 LYS QB 1 8 LYS HD2 2.500 . 4.000 2.322 1.996 3.420 . 0 0 "[ . 1 . 2]" 1
50 1 8 LYS QB 1 9 ALA H 2.500 . 3.500 2.459 2.305 2.587 . 0 0 "[ . 1 . 2]" 1
51 1 8 LYS QB 1 11 PHE H 4.500 . 5.500 5.006 4.948 5.041 . 0 0 "[ . 1 . 2]" 1
52 1 8 LYS QB 1 11 PHE QD 4.000 3.300 5.500 4.340 3.816 4.845 . 0 0 "[ . 1 . 2]" 1
53 1 8 LYS QG 1 11 PHE QD 4.000 3.300 5.500 4.338 2.805 5.611 0.495 8 0 "[ . 1 . 2]" 1
54 1 9 ALA H 1 9 ALA HA 2.500 . 3.000 2.851 2.819 2.902 . 0 0 "[ . 1 . 2]" 1
55 1 9 ALA H 1 9 ALA MB 2.500 . 3.500 2.169 2.029 2.266 . 0 0 "[ . 1 . 2]" 1
56 1 9 ALA H 1 12 ALA H 3.500 2.800 5.000 4.621 4.438 4.988 . 0 0 "[ . 1 . 2]" 1
57 1 9 ALA HA 1 12 ALA H 3.500 2.800 4.000 3.740 3.401 3.951 . 0 0 "[ . 1 . 2]" 1
58 1 9 ALA HA 1 13 ARG H 4.500 . 5.500 4.584 4.336 4.742 . 0 0 "[ . 1 . 2]" 1
59 1 10 CGU HA 1 11 PHE H 3.500 2.800 4.000 3.590 3.566 3.612 . 0 0 "[ . 1 . 2]" 1
60 1 10 CGU HA 1 13 ARG H 3.500 2.800 4.000 3.265 2.963 3.384 . 0 0 "[ . 1 . 2]" 1
61 1 10 CGU HB2 1 11 PHE H 3.500 2.800 4.500 2.727 2.690 2.791 0.110 12 0 "[ . 1 . 2]" 1
62 1 10 CGU HG 1 11 PHE H 3.500 2.800 4.000 3.251 3.150 3.478 . 0 0 "[ . 1 . 2]" 1
63 1 10 CGU HG 1 11 PHE HA 3.500 2.800 4.000 3.238 3.139 3.415 . 0 0 "[ . 1 . 2]" 1
64 1 10 CGU HG 1 13 ARG H 3.500 2.800 4.500 4.584 4.508 4.620 0.120 15 0 "[ . 1 . 2]" 1
65 1 11 PHE H 1 11 PHE HA 2.500 . 3.000 2.871 2.844 2.890 . 0 0 "[ . 1 . 2]" 1
66 1 11 PHE H 1 11 PHE HB2 2.500 . 3.500 3.086 2.969 3.182 . 0 0 "[ . 1 . 2]" 1
67 1 11 PHE H 1 11 PHE HB3 2.500 . 3.500 2.104 2.076 2.151 . 0 0 "[ . 1 . 2]" 1
68 1 11 PHE H 1 11 PHE QD 4.500 . 5.500 3.655 3.451 3.847 . 0 0 "[ . 1 . 2]" 1
69 1 11 PHE H 1 12 ALA H 2.500 . 3.000 2.639 2.543 2.701 . 0 0 "[ . 1 . 2]" 1
70 1 11 PHE H 1 13 ARG H 4.500 . 5.500 4.089 3.779 4.289 . 0 0 "[ . 1 . 2]" 1
71 1 11 PHE HA 1 11 PHE HB2 2.500 . 3.500 2.269 2.242 2.290 . 0 0 "[ . 1 . 2]" 1
72 1 11 PHE HA 1 11 PHE HB3 2.500 . 3.500 2.937 2.897 2.963 . 0 0 "[ . 1 . 2]" 1
73 1 11 PHE HA 1 11 PHE QD 2.500 . 3.000 3.442 3.401 3.488 0.488 10 0 "[ . 1 . 2]" 1
74 1 11 PHE HA 1 12 ALA H 3.500 2.800 4.000 3.538 3.515 3.562 . 0 0 "[ . 1 . 2]" 1
75 1 11 PHE HA 1 14 CGU HB2 3.500 2.800 4.500 4.611 4.509 4.661 0.161 16 0 "[ . 1 . 2]" 1
76 1 11 PHE HA 1 15 LEU H 4.500 . 5.500 3.464 3.249 3.736 . 0 0 "[ . 1 . 2]" 1
77 1 11 PHE HB2 1 11 PHE QD 2.500 . 3.500 2.296 2.282 2.311 . 0 0 "[ . 1 . 2]" 1
78 1 11 PHE HB2 1 12 ALA H 3.500 2.800 4.500 4.158 4.074 4.247 . 0 0 "[ . 1 . 2]" 1
79 1 11 PHE HB3 1 11 PHE QD 2.500 . 3.500 2.624 2.576 2.670 . 0 0 "[ . 1 . 2]" 1
80 1 11 PHE HB3 1 12 ALA H 3.500 2.800 4.500 2.995 2.826 3.202 . 0 0 "[ . 1 . 2]" 1
81 1 11 PHE QD 1 12 ALA HA 3.500 2.800 4.000 2.670 2.442 3.011 0.358 13 0 "[ . 1 . 2]" 1
82 1 11 PHE QD 1 15 LEU QB 2.500 . 4.000 3.501 3.314 3.634 . 0 0 "[ . 1 . 2]" 1
83 1 11 PHE QD 1 15 LEU QD 2.500 . 4.000 2.211 1.904 2.612 . 0 0 "[ . 1 . 2]" 1
84 1 12 ALA H 1 12 ALA HA 2.500 . 3.000 2.841 2.819 2.857 . 0 0 "[ . 1 . 2]" 1
85 1 12 ALA H 1 12 ALA MB 2.500 . 3.000 2.215 2.062 2.254 . 0 0 "[ . 1 . 2]" 1
86 1 13 ARG H 1 13 ARG HA 2.500 . 3.000 2.891 2.857 2.948 . 0 0 "[ . 1 . 2]" 1
87 1 13 ARG H 1 13 ARG QB 2.500 . 3.000 2.303 2.214 2.518 . 0 0 "[ . 1 . 2]" 1
88 1 13 ARG H 1 13 ARG HG2 3.500 2.800 4.500 3.966 2.794 4.500 0.006 17 0 "[ . 1 . 2]" 1
89 1 13 ARG HA 1 13 ARG QB 2.500 . 3.000 2.431 2.361 2.505 . 0 0 "[ . 1 . 2]" 1
90 1 13 ARG HA 1 13 ARG HG2 2.500 . 3.000 2.580 2.122 3.052 0.052 7 0 "[ . 1 . 2]" 1
91 1 13 ARG HA 1 16 ALA H 3.500 2.800 4.000 3.636 3.362 3.960 . 0 0 "[ . 1 . 2]" 1
92 1 13 ARG HA 1 16 ALA MB 3.500 2.800 5.000 2.734 2.310 3.151 0.490 18 0 "[ . 1 . 2]" 1
93 1 13 ARG QD 1 13 ARG HG2 2.500 . 3.000 2.325 2.173 2.549 . 0 0 "[ . 1 . 2]" 1
94 1 14 CGU HA 1 14 CGU HB2 2.500 . 3.500 2.532 2.417 2.571 . 0 0 "[ . 1 . 2]" 1
95 1 14 CGU HA 1 14 CGU HG 2.500 . 3.000 2.286 2.128 2.849 . 0 0 "[ . 1 . 2]" 1
96 1 14 CGU HA 1 17 ASN H 3.500 2.800 4.000 3.732 3.357 4.122 0.122 18 0 "[ . 1 . 2]" 1
97 1 14 CGU HA 1 17 ASN HB3 4.500 . 5.500 3.590 2.124 5.350 . 0 0 "[ . 1 . 2]" 1
98 1 14 CGU HB2 1 14 CGU HG 3.500 2.800 4.500 2.726 2.651 3.010 0.149 17 0 "[ . 1 . 2]" 1
99 1 14 CGU HB2 1 15 LEU H 3.500 2.800 4.500 3.631 3.436 3.883 . 0 0 "[ . 1 . 2]" 1
100 1 15 LEU H 1 15 LEU HA 2.500 . 3.000 2.909 2.879 2.946 . 0 0 "[ . 1 . 2]" 1
101 1 15 LEU H 1 15 LEU QB 2.500 . 3.500 2.277 2.185 2.319 . 0 0 "[ . 1 . 2]" 1
102 1 15 LEU H 1 15 LEU QD 4.500 . 5.500 2.051 1.851 2.238 . 0 0 "[ . 1 . 2]" 1
103 1 15 LEU H 1 15 LEU HG 3.000 2.300 3.500 3.486 3.265 3.643 0.143 2 0 "[ . 1 . 2]" 1
104 1 15 LEU H 1 16 ALA H 2.500 . 3.000 2.564 2.403 2.710 . 0 0 "[ . 1 . 2]" 1
105 1 15 LEU HA 1 15 LEU QD . 2.800 4.000 2.433 1.842 2.884 0.958 11 8 "[ * * 1+*- * **]" 1
106 1 15 LEU HA 1 15 LEU HG 3.000 2.300 3.500 2.754 2.142 3.660 0.160 13 0 "[ . 1 . 2]" 1
107 1 15 LEU HA 1 16 ALA H 3.500 2.800 4.000 3.541 3.425 3.601 . 0 0 "[ . 1 . 2]" 1
108 1 15 LEU HA 1 18 TYR H 3.500 2.800 4.000 3.222 2.867 3.985 . 0 0 "[ . 1 . 2]" 1
109 1 15 LEU HA 1 18 TYR HB2 4.500 . 5.500 2.911 2.037 3.754 . 0 0 "[ . 1 . 2]" 1
110 1 15 LEU HA 1 18 TYR HB3 4.500 . 5.500 2.942 1.896 5.196 . 0 0 "[ . 1 . 2]" 1
111 1 15 LEU HA 1 18 TYR QD 3.500 2.800 4.000 3.236 2.073 3.836 0.727 12 1 "[ . 1 + . 2]" 1
112 1 16 ALA H 1 16 ALA HA 2.500 . 3.000 2.889 2.835 2.946 . 0 0 "[ . 1 . 2]" 1
113 1 16 ALA H 1 16 ALA MB 2.500 . 3.500 2.254 2.146 2.330 . 0 0 "[ . 1 . 2]" 1
114 1 16 ALA HA 1 17 ASN H 3.500 2.800 4.000 3.539 3.475 3.589 . 0 0 "[ . 1 . 2]" 1
115 1 16 ALA HA 1 18 TYR H 4.500 . 5.500 4.189 3.508 4.676 . 0 0 "[ . 1 . 2]" 1
116 1 16 ALA MB 1 17 ASN H 2.500 . 3.500 2.637 2.449 2.793 . 0 0 "[ . 1 . 2]" 1
117 1 17 ASN H 1 17 ASN HA 2.500 . 3.000 2.931 2.858 2.980 . 0 0 "[ . 1 . 2]" 1
118 1 17 ASN H 1 17 ASN HB2 3.500 2.800 4.500 3.057 2.582 3.710 0.218 19 0 "[ . 1 . 2]" 1
119 1 17 ASN H 1 17 ASN HB3 2.500 . 3.500 2.654 2.208 3.659 0.159 19 0 "[ . 1 . 2]" 1
120 1 17 ASN HA 1 18 TYR H 3.500 2.800 4.000 3.467 3.243 3.566 . 0 0 "[ . 1 . 2]" 1
121 1 17 ASN HB2 1 18 TYR H 4.500 . 5.500 3.985 2.703 4.420 . 0 0 "[ . 1 . 2]" 1
122 1 17 ASN HB3 1 17 ASN HD21 3.500 2.800 4.500 3.338 2.824 3.626 . 0 0 "[ . 1 . 2]" 1
123 1 17 ASN HB3 1 18 TYR H 3.500 2.800 4.500 3.448 2.730 4.429 0.070 5 0 "[ . 1 . 2]" 1
124 1 18 TYR H 1 18 TYR HA 2.500 . 3.000 2.897 2.857 2.928 . 0 0 "[ . 1 . 2]" 1
125 1 18 TYR H 1 18 TYR HB2 2.500 . 3.500 2.566 2.266 2.888 . 0 0 "[ . 1 . 2]" 1
126 1 18 TYR H 1 18 TYR HB3 2.500 . 3.500 2.828 2.278 3.627 0.127 14 0 "[ . 1 . 2]" 1
127 1 18 TYR H 1 18 TYR QD 4.500 . 5.500 3.804 2.125 4.217 . 0 0 "[ . 1 . 2]" 1
128 1 18 TYR HA 1 18 TYR HB3 2.500 . 3.500 2.879 2.415 3.036 . 0 0 "[ . 1 . 2]" 1
129 1 18 TYR HA 1 18 TYR QD 3.500 2.800 4.000 2.492 1.848 3.074 0.952 5 5 "[ * + 1 * -.* 2]" 1
130 1 18 TYR HB2 1 18 TYR QD 3.000 2.300 4.500 2.509 2.341 2.683 . 0 0 "[ . 1 . 2]" 1
131 1 18 TYR HB3 1 18 TYR QD 3.000 2.300 4.500 2.460 2.308 2.793 . 0 0 "[ . 1 . 2]" 1
stop_
save_
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