NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
390967 |
1p0j   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1p0j
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 133
_Distance_constraint_stats_list.Viol_count 394
_Distance_constraint_stats_list.Viol_total 333.326
_Distance_constraint_stats_list.Viol_max 0.227
_Distance_constraint_stats_list.Viol_rms 0.0243
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0063
_Distance_constraint_stats_list.Viol_average_violations_only 0.0423
_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 0.052 0.028 20 0 "[ . 1 . 2]"
1 3 LYS 5.856 0.113 13 0 "[ . 1 . 2]"
1 4 VAL 2.427 0.099 10 0 "[ . 1 . 2]"
1 5 PHE 9.469 0.227 16 0 "[ . 1 . 2]"
1 6 LYS 5.093 0.227 16 0 "[ . 1 . 2]"
1 7 ARG 0.805 0.040 13 0 "[ . 1 . 2]"
1 8 LEU 1.086 0.043 6 0 "[ . 1 . 2]"
1 9 GLU 1.366 0.065 3 0 "[ . 1 . 2]"
1 10 LYS 0.842 0.045 8 0 "[ . 1 . 2]"
1 11 LEU 1.163 0.042 8 0 "[ . 1 . 2]"
1 12 PHE 0.986 0.049 1 0 "[ . 1 . 2]"
1 13 SER 0.789 0.045 8 0 "[ . 1 . 2]"
1 14 LYS 0.998 0.042 8 0 "[ . 1 . 2]"
1 15 ILE 0.882 0.038 4 0 "[ . 1 . 2]"
1 16 GLN 0.459 0.026 10 0 "[ . 1 . 2]"
1 17 ASN 0.444 0.035 8 0 "[ . 1 . 2]"
1 18 TRP 0.332 0.031 17 0 "[ . 1 . 2]"
1 19 LYS 0.149 0.016 5 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 HB2 4.000 . 5.000 2.832 2.237 3.677 . 0 0 "[ . 1 . 2]" 1
2 1 2 LYS H 1 2 LYS HB3 3.000 . 3.300 2.873 2.531 3.301 0.001 13 0 "[ . 1 . 2]" 1
3 1 2 LYS H 1 2 LYS QD 4.000 . 6.000 4.214 3.043 4.715 . 0 0 "[ . 1 . 2]" 1
4 1 2 LYS H 1 2 LYS QG 4.000 . 6.000 3.377 1.886 4.126 . 0 0 "[ . 1 . 2]" 1
5 1 2 LYS H 1 3 LYS H 3.000 . 3.300 2.737 2.212 3.008 . 0 0 "[ . 1 . 2]" 1
6 1 2 LYS HA 1 3 LYS H 3.000 . 3.300 3.003 2.817 3.328 0.028 20 0 "[ . 1 . 2]" 1
7 1 3 LYS H 1 3 LYS HB2 4.000 . 5.000 3.258 2.406 3.945 . 0 0 "[ . 1 . 2]" 1
8 1 3 LYS H 1 3 LYS HB3 3.000 . 3.300 3.031 2.738 3.277 . 0 0 "[ . 1 . 2]" 1
9 1 3 LYS H 1 3 LYS QD 4.000 . 6.000 4.391 3.083 5.127 . 0 0 "[ . 1 . 2]" 1
10 1 3 LYS H 1 3 LYS QG 4.000 . 6.000 3.624 1.969 4.346 . 0 0 "[ . 1 . 2]" 1
11 1 3 LYS H 1 4 VAL H 4.000 . 5.000 2.604 2.019 2.977 . 0 0 "[ . 1 . 2]" 1
12 1 3 LYS HA 1 4 VAL H 2.500 . 2.700 2.785 2.764 2.799 0.099 10 0 "[ . 1 . 2]" 1
13 1 3 LYS HA 1 5 PHE H 4.000 . 5.500 2.689 2.666 2.716 . 0 0 "[ . 1 . 2]" 1
14 1 3 LYS HA 1 5 PHE HB2 3.000 . 3.300 3.404 3.398 3.410 0.110 6 0 "[ . 1 . 2]" 1
15 1 3 LYS HA 1 5 PHE HB3 3.000 . 3.300 3.402 3.393 3.413 0.113 13 0 "[ . 1 . 2]" 1
16 1 3 LYS HB2 1 4 VAL H 4.000 . 5.000 4.498 4.410 4.581 . 0 0 "[ . 1 . 2]" 1
17 1 3 LYS HB2 1 5 PHE H 4.000 . 5.500 4.731 4.116 5.104 . 0 0 "[ . 1 . 2]" 1
18 1 3 LYS HB3 1 4 VAL H 4.000 . 5.000 4.329 4.153 4.622 . 0 0 "[ . 1 . 2]" 1
19 1 3 LYS QD 1 4 VAL H 4.000 . 6.500 5.292 4.364 5.906 . 0 0 "[ . 1 . 2]" 1
20 1 3 LYS QG 1 4 VAL H 4.000 . 6.000 4.207 3.813 4.557 . 0 0 "[ . 1 . 2]" 1
21 1 4 VAL H 1 4 VAL HB 2.500 . 3.200 2.647 2.575 2.715 . 0 0 "[ . 1 . 2]" 1
22 1 4 VAL H 1 4 VAL MG1 2.500 . 4.700 3.006 1.970 3.786 . 0 0 "[ . 1 . 2]" 1
23 1 4 VAL H 1 4 VAL MG2 2.500 . 4.700 2.860 2.000 3.785 . 0 0 "[ . 1 . 2]" 1
24 1 4 VAL H 1 5 PHE H 4.000 . 5.000 2.381 2.356 2.400 . 0 0 "[ . 1 . 2]" 1
25 1 4 VAL HA 1 5 PHE H 3.000 . 3.300 3.322 3.307 3.346 0.046 13 0 "[ . 1 . 2]" 1
26 1 4 VAL HA 1 7 ARG H 3.000 . 3.300 3.314 3.280 3.340 0.040 13 0 "[ . 1 . 2]" 1
27 1 4 VAL HB 1 5 PHE H 4.000 . 5.000 3.642 3.175 4.169 . 0 0 "[ . 1 . 2]" 1
28 1 4 VAL MG1 1 5 PHE H 3.000 . 4.800 3.352 2.394 4.057 . 0 0 "[ . 1 . 2]" 1
29 1 4 VAL MG1 1 7 ARG H 4.000 . 7.000 3.846 3.094 4.748 . 0 0 "[ . 1 . 2]" 1
30 1 4 VAL MG2 1 5 PHE H 3.000 . 4.800 3.896 3.787 3.976 . 0 0 "[ . 1 . 2]" 1
31 1 5 PHE H 1 5 PHE HB2 3.000 . 3.300 2.278 2.217 2.308 . 0 0 "[ . 1 . 2]" 1
32 1 5 PHE H 1 5 PHE HB3 3.000 . 3.300 2.628 2.600 2.686 . 0 0 "[ . 1 . 2]" 1
33 1 5 PHE H 1 6 LYS H 4.000 . 5.000 2.798 2.730 2.860 . 0 0 "[ . 1 . 2]" 1
34 1 5 PHE HA 1 6 LYS H 2.500 . 3.200 3.416 3.407 3.427 0.227 16 0 "[ . 1 . 2]" 1
35 1 5 PHE HA 1 7 ARG H 4.000 . 5.500 4.290 4.101 4.586 . 0 0 "[ . 1 . 2]" 1
36 1 5 PHE HA 1 8 LEU H 3.000 . 3.300 3.330 3.310 3.343 0.043 6 0 "[ . 1 . 2]" 1
37 1 5 PHE HA 1 8 LEU HB3 4.000 . 5.000 3.815 3.263 4.371 . 0 0 "[ . 1 . 2]" 1
38 1 5 PHE HB2 1 6 LYS H 4.000 . 5.000 3.923 3.861 3.956 . 0 0 "[ . 1 . 2]" 1
39 1 5 PHE HB3 1 6 LYS H 4.000 . 5.000 2.852 2.796 2.906 . 0 0 "[ . 1 . 2]" 1
40 1 6 LYS H 1 6 LYS HB2 3.000 . 3.300 2.210 2.086 2.512 . 0 0 "[ . 1 . 2]" 1
41 1 6 LYS H 1 6 LYS HB3 3.000 . 3.300 2.972 2.573 3.300 . 0 0 "[ . 1 . 2]" 1
42 1 6 LYS H 1 6 LYS QD 4.000 . 6.000 4.161 3.151 4.750 . 0 0 "[ . 1 . 2]" 1
43 1 6 LYS H 1 6 LYS QG 4.000 . 6.000 3.842 3.542 4.071 . 0 0 "[ . 1 . 2]" 1
44 1 6 LYS H 1 7 ARG H 4.000 . 5.000 2.583 2.524 2.661 . 0 0 "[ . 1 . 2]" 1
45 1 6 LYS HA 1 7 ARG H 3.000 . 3.800 3.532 3.510 3.556 . 0 0 "[ . 1 . 2]" 1
46 1 6 LYS HA 1 9 GLU H 3.000 . 3.300 3.339 3.318 3.365 0.065 3 0 "[ . 1 . 2]" 1
47 1 6 LYS HA 1 9 GLU HB3 4.000 . 5.000 4.072 3.013 4.833 . 0 0 "[ . 1 . 2]" 1
48 1 6 LYS HA 1 9 GLU QG 4.000 . 6.000 3.611 1.859 5.260 . 0 0 "[ . 1 . 2]" 1
49 1 6 LYS QG 1 7 ARG H 4.000 . 6.000 4.270 3.939 4.587 . 0 0 "[ . 1 . 2]" 1
50 1 7 ARG H 1 7 ARG HB2 4.000 . 5.000 2.192 2.070 2.495 . 0 0 "[ . 1 . 2]" 1
51 1 7 ARG H 1 7 ARG HB3 4.000 . 5.000 3.463 3.228 3.592 . 0 0 "[ . 1 . 2]" 1
52 1 7 ARG H 1 7 ARG QG 3.000 . 4.300 3.069 2.248 3.580 . 0 0 "[ . 1 . 2]" 1
53 1 7 ARG H 1 8 LEU H 4.000 . 5.000 2.590 2.482 2.633 . 0 0 "[ . 1 . 2]" 1
54 1 7 ARG HA 1 8 LEU H 4.000 . 5.000 3.499 3.476 3.518 . 0 0 "[ . 1 . 2]" 1
55 1 7 ARG HA 1 10 LYS H 3.000 . 3.300 3.259 3.165 3.326 0.026 14 0 "[ . 1 . 2]" 1
56 1 7 ARG HA 1 10 LYS HB3 4.000 . 5.000 3.642 2.569 4.684 . 0 0 "[ . 1 . 2]" 1
57 1 7 ARG HB3 1 10 LYS H 4.000 . 5.000 5.012 4.974 5.032 0.032 15 0 "[ . 1 . 2]" 1
58 1 7 ARG HB3 1 11 LEU H 4.000 . 5.000 5.004 4.936 5.017 0.017 2 0 "[ . 1 . 2]" 1
59 1 8 LEU H 1 8 LEU QB 3.000 . 4.300 2.110 2.037 2.238 . 0 0 "[ . 1 . 2]" 1
60 1 8 LEU H 1 8 LEU QD 4.000 . 6.000 3.178 2.351 3.719 . 0 0 "[ . 1 . 2]" 1
61 1 8 LEU H 1 8 LEU HG 4.000 . 5.000 3.932 2.733 4.531 . 0 0 "[ . 1 . 2]" 1
62 1 8 LEU H 1 9 GLU H 3.000 . 3.300 2.623 2.562 2.690 . 0 0 "[ . 1 . 2]" 1
63 1 8 LEU HA 1 9 GLU H 4.000 . 5.000 3.528 3.485 3.560 . 0 0 "[ . 1 . 2]" 1
64 1 8 LEU HA 1 11 LEU H 3.000 . 3.300 3.323 3.299 3.339 0.039 3 0 "[ . 1 . 2]" 1
65 1 8 LEU QB 1 9 GLU H 4.000 . 6.000 2.692 2.546 2.861 . 0 0 "[ . 1 . 2]" 1
66 1 8 LEU QD 1 9 GLU H 4.000 . 7.000 4.026 3.626 4.236 . 0 0 "[ . 1 . 2]" 1
67 1 8 LEU HG 1 9 GLU H 4.000 . 5.000 4.846 4.388 5.017 0.017 5 0 "[ . 1 . 2]" 1
68 1 9 GLU H 1 9 GLU HB2 4.000 . 5.000 2.576 2.157 3.606 . 0 0 "[ . 1 . 2]" 1
69 1 9 GLU H 1 9 GLU HB3 4.000 . 5.000 3.106 2.208 3.601 . 0 0 "[ . 1 . 2]" 1
70 1 9 GLU H 1 9 GLU QG 3.000 . 4.300 2.984 1.936 3.942 . 0 0 "[ . 1 . 2]" 1
71 1 9 GLU H 1 10 LYS H 3.000 . 3.300 2.541 2.495 2.588 . 0 0 "[ . 1 . 2]" 1
72 1 9 GLU HA 1 10 LYS H 4.000 . 5.500 3.489 3.459 3.513 . 0 0 "[ . 1 . 2]" 1
73 1 9 GLU HA 1 12 PHE H 3.000 . 3.300 3.328 3.307 3.349 0.049 1 0 "[ . 1 . 2]" 1
74 1 9 GLU HA 1 12 PHE HB2 4.000 . 5.000 2.924 2.344 3.462 . 0 0 "[ . 1 . 2]" 1
75 1 9 GLU HA 1 12 PHE HB3 4.000 . 5.000 3.245 2.292 3.982 . 0 0 "[ . 1 . 2]" 1
76 1 9 GLU HA 1 13 SER H 4.000 . 5.000 4.538 4.128 4.961 . 0 0 "[ . 1 . 2]" 1
77 1 9 GLU QG 1 10 LYS H 3.000 . 4.800 3.826 2.135 4.391 . 0 0 "[ . 1 . 2]" 1
78 1 10 LYS H 1 10 LYS HB2 4.000 . 5.000 2.338 2.098 2.627 . 0 0 "[ . 1 . 2]" 1
79 1 10 LYS H 1 10 LYS HB3 4.000 . 5.000 3.139 2.558 3.605 . 0 0 "[ . 1 . 2]" 1
80 1 10 LYS H 1 10 LYS QD 4.000 . 6.000 4.218 3.567 4.702 . 0 0 "[ . 1 . 2]" 1
81 1 10 LYS H 1 10 LYS QG 4.000 . 6.000 3.316 1.985 4.037 . 0 0 "[ . 1 . 2]" 1
82 1 10 LYS H 1 11 LEU H 4.000 . 5.000 2.536 2.476 2.618 . 0 0 "[ . 1 . 2]" 1
83 1 10 LYS HA 1 11 LEU H 4.000 . 5.000 3.522 3.488 3.563 . 0 0 "[ . 1 . 2]" 1
84 1 10 LYS HA 1 12 PHE H 4.000 . 5.500 4.150 4.070 4.289 . 0 0 "[ . 1 . 2]" 1
85 1 10 LYS HA 1 13 SER H 3.000 . 3.300 3.324 3.307 3.345 0.045 8 0 "[ . 1 . 2]" 1
86 1 10 LYS QG 1 11 LEU H 4.000 . 6.000 4.184 3.813 4.506 . 0 0 "[ . 1 . 2]" 1
87 1 11 LEU H 1 11 LEU QB 3.000 . 4.300 2.119 2.040 2.614 . 0 0 "[ . 1 . 2]" 1
88 1 11 LEU H 1 11 LEU QD 4.000 . 6.000 3.274 2.336 3.748 . 0 0 "[ . 1 . 2]" 1
89 1 11 LEU H 1 11 LEU HG 4.000 . 5.000 3.924 1.971 4.581 . 0 0 "[ . 1 . 2]" 1
90 1 11 LEU H 1 12 PHE H 2.500 . 2.700 2.560 2.481 2.627 . 0 0 "[ . 1 . 2]" 1
91 1 11 LEU HA 1 12 PHE H 4.000 . 5.000 3.503 3.464 3.533 . 0 0 "[ . 1 . 2]" 1
92 1 11 LEU HA 1 14 LYS H 3.000 . 3.300 3.328 3.311 3.342 0.042 8 0 "[ . 1 . 2]" 1
93 1 12 PHE H 1 12 PHE HB2 2.500 . 3.200 2.310 2.089 2.551 . 0 0 "[ . 1 . 2]" 1
94 1 12 PHE H 1 12 PHE HB3 2.500 . 3.200 2.839 2.525 3.200 . 0 0 "[ . 1 . 2]" 1
95 1 12 PHE H 1 13 SER H 2.500 . 2.700 2.537 2.436 2.647 . 0 0 "[ . 1 . 2]" 1
96 1 12 PHE HA 1 13 SER H 4.000 . 5.000 3.497 3.481 3.525 . 0 0 "[ . 1 . 2]" 1
97 1 12 PHE HA 1 14 LYS H 4.000 . 5.500 4.075 3.978 4.201 . 0 0 "[ . 1 . 2]" 1
98 1 12 PHE HA 1 15 ILE H 3.000 . 3.300 3.321 3.307 3.338 0.038 4 0 "[ . 1 . 2]" 1
99 1 12 PHE HA 1 15 ILE HG12 4.000 . 5.000 3.933 2.619 4.383 . 0 0 "[ . 1 . 2]" 1
100 1 12 PHE HA 1 15 ILE MG 4.000 . 6.000 4.424 4.264 4.611 . 0 0 "[ . 1 . 2]" 1
101 1 12 PHE HB2 1 13 SER H 4.000 . 5.000 3.716 3.398 4.001 . 0 0 "[ . 1 . 2]" 1
102 1 12 PHE HB3 1 13 SER H 4.000 . 5.000 2.904 2.642 3.155 . 0 0 "[ . 1 . 2]" 1
103 1 13 SER H 1 14 LYS H 2.500 . 2.700 2.563 2.514 2.618 . 0 0 "[ . 1 . 2]" 1
104 1 13 SER HA 1 14 LYS H 3.000 . 3.800 3.503 3.485 3.524 . 0 0 "[ . 1 . 2]" 1
105 1 13 SER HA 1 16 GLN H 3.000 . 3.300 3.316 3.306 3.326 0.026 10 0 "[ . 1 . 2]" 1
106 1 14 LYS H 1 14 LYS HB2 4.000 . 5.000 2.302 2.069 2.656 . 0 0 "[ . 1 . 2]" 1
107 1 14 LYS H 1 14 LYS HB3 4.000 . 5.000 3.214 2.497 3.597 . 0 0 "[ . 1 . 2]" 1
108 1 14 LYS H 1 14 LYS QD 4.000 . 6.000 4.157 2.647 4.597 . 0 0 "[ . 1 . 2]" 1
109 1 14 LYS H 1 14 LYS QG 4.000 . 6.000 3.227 1.966 4.054 . 0 0 "[ . 1 . 2]" 1
110 1 14 LYS H 1 15 ILE H 3.000 . 3.300 2.577 2.528 2.641 . 0 0 "[ . 1 . 2]" 1
111 1 14 LYS HA 1 15 ILE H 3.000 . 3.800 3.512 3.498 3.529 . 0 0 "[ . 1 . 2]" 1
112 1 14 LYS HA 1 17 ASN H 3.000 . 3.300 3.322 3.304 3.335 0.035 8 0 "[ . 1 . 2]" 1
113 1 14 LYS HA 1 17 ASN QB 4.000 . 6.000 2.781 2.542 3.123 . 0 0 "[ . 1 . 2]" 1
114 1 15 ILE H 1 15 ILE HB 3.000 . 3.300 2.621 2.599 2.642 . 0 0 "[ . 1 . 2]" 1
115 1 15 ILE H 1 15 ILE MD 3.000 . 4.300 3.498 3.316 3.585 . 0 0 "[ . 1 . 2]" 1
116 1 15 ILE H 1 15 ILE HG12 3.000 . 3.300 2.963 1.903 3.303 0.003 8 0 "[ . 1 . 2]" 1
117 1 15 ILE H 1 15 ILE HG13 3.000 . 3.300 2.254 1.970 3.333 0.033 3 0 "[ . 1 . 2]" 1
118 1 15 ILE H 1 15 ILE MG 3.000 . 4.300 3.770 3.763 3.775 . 0 0 "[ . 1 . 2]" 1
119 1 15 ILE H 1 16 GLN H 3.000 . 3.300 2.556 2.515 2.608 . 0 0 "[ . 1 . 2]" 1
120 1 15 ILE HA 1 16 GLN H 4.000 . 5.000 3.497 3.486 3.512 . 0 0 "[ . 1 . 2]" 1
121 1 15 ILE HA 1 18 TRP H 3.000 . 3.300 3.317 3.305 3.331 0.031 17 0 "[ . 1 . 2]" 1
122 1 15 ILE HA 1 18 TRP HB3 4.000 . 6.000 3.865 2.707 4.755 . 0 0 "[ . 1 . 2]" 1
123 1 16 GLN H 1 17 ASN H 3.000 . 3.300 2.526 2.474 2.593 . 0 0 "[ . 1 . 2]" 1
124 1 16 GLN HA 1 17 ASN H 4.000 . 5.000 3.494 3.483 3.512 . 0 0 "[ . 1 . 2]" 1
125 1 16 GLN HA 1 19 LYS H 3.000 . 3.300 3.298 3.204 3.316 0.016 5 0 "[ . 1 . 2]" 1
126 1 16 GLN HA 1 19 LYS HB3 4.000 . 6.000 3.610 2.786 4.447 . 0 0 "[ . 1 . 2]" 1
127 1 17 ASN H 1 17 ASN QB 2.500 . 3.700 2.194 2.066 2.424 . 0 0 "[ . 1 . 2]" 1
128 1 17 ASN H 1 18 TRP H 4.000 . 5.000 2.495 2.427 2.568 . 0 0 "[ . 1 . 2]" 1
129 1 17 ASN HA 1 18 TRP H 4.000 . 5.000 3.489 3.470 3.517 . 0 0 "[ . 1 . 2]" 1
130 1 18 TRP H 1 18 TRP HB2 4.000 . 5.000 2.305 2.132 2.727 . 0 0 "[ . 1 . 2]" 1
131 1 18 TRP H 1 18 TRP HB3 4.000 . 5.000 3.196 2.458 3.636 . 0 0 "[ . 1 . 2]" 1
132 1 18 TRP H 1 19 LYS H 3.000 . 3.300 2.367 2.317 2.476 . 0 0 "[ . 1 . 2]" 1
133 1 18 TRP HA 1 19 LYS H 4.000 . 5.000 3.498 3.477 3.557 . 0 0 "[ . 1 . 2]" 1
stop_
save_
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