NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
390997 |
1p0o   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1p0o
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 135
_Distance_constraint_stats_list.Viol_count 435
_Distance_constraint_stats_list.Viol_total 492.137
_Distance_constraint_stats_list.Viol_max 0.226
_Distance_constraint_stats_list.Viol_rms 0.0337
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0091
_Distance_constraint_stats_list.Viol_average_violations_only 0.0566
_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 0.031 0.010 9 0 "[ . 1 . 2]"
1 3 LYS 5.811 0.109 11 0 "[ . 1 . 2]"
1 4 VAL 2.783 0.092 14 0 "[ . 1 . 2]"
1 5 PHE 9.855 0.226 12 0 "[ . 1 . 2]"
1 6 LYS 5.027 0.226 12 0 "[ . 1 . 2]"
1 7 ARG 0.771 0.034 4 0 "[ . 1 . 2]"
1 8 LEU 0.960 0.044 14 0 "[ . 1 . 2]"
1 9 GLU 1.252 0.049 20 0 "[ . 1 . 2]"
1 10 LYS 0.661 0.035 1 0 "[ . 1 . 2]"
1 11 LEU 5.140 0.223 2 0 "[ . 1 . 2]"
1 12 PHE 5.109 0.223 2 0 "[ . 1 . 2]"
1 13 SER 0.775 0.035 1 0 "[ . 1 . 2]"
1 14 LYS 0.887 0.037 18 0 "[ . 1 . 2]"
1 15 ILE 0.879 0.036 13 0 "[ . 1 . 2]"
1 16 TRP 4.384 0.226 8 0 "[ . 1 . 2]"
1 17 ASN 4.270 0.226 8 0 "[ . 1 . 2]"
1 18 TRP 0.320 0.029 18 0 "[ . 1 . 2]"
1 19 LYS 0.151 0.016 8 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 3.027 2.192 3.692 . 0 0 "[ . 1 . 2]" 1
2 1 2 LYS H 1 2 LYS HB3 3.000 . 3.300 2.938 2.581 3.305 0.005 3 0 "[ . 1 . 2]" 1
3 1 2 LYS H 1 2 LYS QD 4.000 . 6.000 3.963 1.977 4.782 . 0 0 "[ . 1 . 2]" 1
4 1 2 LYS H 1 2 LYS QG 4.000 . 6.000 3.012 1.966 4.051 . 0 0 "[ . 1 . 2]" 1
5 1 2 LYS H 1 3 LYS H 3.000 . 3.300 3.238 3.163 3.310 0.010 9 0 "[ . 1 . 2]" 1
6 1 2 LYS HA 1 3 LYS H 3.000 . 3.300 2.678 2.614 2.710 . 0 0 "[ . 1 . 2]" 1
7 1 3 LYS H 1 3 LYS HB2 4.000 . 5.000 3.363 2.482 3.947 . 0 0 "[ . 1 . 2]" 1
8 1 3 LYS H 1 3 LYS HB3 3.000 . 3.300 3.070 2.690 3.312 0.012 14 0 "[ . 1 . 2]" 1
9 1 3 LYS H 1 3 LYS QD 4.000 . 6.000 4.313 2.196 5.166 . 0 0 "[ . 1 . 2]" 1
10 1 3 LYS H 1 3 LYS QG 4.000 . 6.000 3.306 1.857 4.306 . 0 0 "[ . 1 . 2]" 1
11 1 3 LYS H 1 4 VAL H 4.000 . 5.000 2.637 2.030 3.026 . 0 0 "[ . 1 . 2]" 1
12 1 3 LYS HA 1 4 VAL H 2.500 . 2.700 2.783 2.771 2.792 0.092 14 0 "[ . 1 . 2]" 1
13 1 3 LYS HA 1 5 PHE H 4.000 . 5.500 2.699 2.678 2.715 . 0 0 "[ . 1 . 2]" 1
14 1 3 LYS HA 1 5 PHE HB2 3.000 . 3.300 3.404 3.401 3.409 0.109 11 0 "[ . 1 . 2]" 1
15 1 3 LYS HA 1 5 PHE HB3 3.000 . 3.300 3.402 3.389 3.407 0.107 3 0 "[ . 1 . 2]" 1
16 1 3 LYS HB2 1 4 VAL H 4.000 . 5.000 4.480 4.374 4.586 . 0 0 "[ . 1 . 2]" 1
17 1 3 LYS HB2 1 5 PHE H 4.000 . 5.500 4.613 4.109 5.115 . 0 0 "[ . 1 . 2]" 1
18 1 3 LYS HB3 1 4 VAL H 4.000 . 5.000 4.396 4.161 4.638 . 0 0 "[ . 1 . 2]" 1
19 1 3 LYS QD 1 4 VAL H 4.000 . 6.500 5.261 4.276 5.852 . 0 0 "[ . 1 . 2]" 1
20 1 3 LYS QG 1 4 VAL H 4.000 . 6.000 4.158 3.750 4.606 . 0 0 "[ . 1 . 2]" 1
21 1 4 VAL H 1 4 VAL HB 2.500 . 3.200 2.645 2.605 2.698 . 0 0 "[ . 1 . 2]" 1
22 1 4 VAL H 1 4 VAL MG1 2.500 . 5.200 3.199 1.965 3.785 . 0 0 "[ . 1 . 2]" 1
23 1 4 VAL H 1 4 VAL MG2 2.500 . 5.200 2.656 1.959 3.783 . 0 0 "[ . 1 . 2]" 1
24 1 4 VAL H 1 5 PHE H 4.000 . 5.000 2.390 2.375 2.411 . 0 0 "[ . 1 . 2]" 1
25 1 4 VAL HA 1 5 PHE H 3.000 . 3.300 3.339 3.323 3.353 0.053 4 0 "[ . 1 . 2]" 1
26 1 4 VAL HA 1 7 ARG H 3.000 . 3.300 3.314 3.242 3.334 0.034 4 0 "[ . 1 . 2]" 1
27 1 4 VAL HB 1 5 PHE H 4.000 . 5.000 3.520 3.137 4.161 . 0 0 "[ . 1 . 2]" 1
28 1 4 VAL MG1 1 5 PHE H 3.000 . 4.800 3.427 2.326 4.025 . 0 0 "[ . 1 . 2]" 1
29 1 4 VAL MG1 1 7 ARG H 4.000 . 7.000 3.734 3.139 4.729 . 0 0 "[ . 1 . 2]" 1
30 1 4 VAL MG2 1 5 PHE H 3.000 . 4.800 3.869 3.773 3.962 . 0 0 "[ . 1 . 2]" 1
31 1 5 PHE H 1 5 PHE HB2 3.000 . 3.300 2.271 2.248 2.304 . 0 0 "[ . 1 . 2]" 1
32 1 5 PHE H 1 5 PHE HB3 3.000 . 3.300 2.637 2.613 2.663 . 0 0 "[ . 1 . 2]" 1
33 1 5 PHE H 1 6 LYS H 4.000 . 5.000 2.809 2.776 2.852 . 0 0 "[ . 1 . 2]" 1
34 1 5 PHE HA 1 6 LYS H 2.500 . 3.200 3.419 3.414 3.426 0.226 12 0 "[ . 1 . 2]" 1
35 1 5 PHE HA 1 7 ARG H 4.000 . 5.500 4.316 4.180 4.537 . 0 0 "[ . 1 . 2]" 1
36 1 5 PHE HA 1 8 LEU H 3.000 . 3.300 3.329 3.321 3.344 0.044 14 0 "[ . 1 . 2]" 1
37 1 5 PHE HA 1 8 LEU HB3 4.000 . 5.000 3.794 2.826 4.325 . 0 0 "[ . 1 . 2]" 1
38 1 5 PHE HB2 1 6 LYS H 4.000 . 5.000 3.908 3.881 3.935 . 0 0 "[ . 1 . 2]" 1
39 1 5 PHE HB3 1 6 LYS H 4.000 . 5.000 2.829 2.778 2.858 . 0 0 "[ . 1 . 2]" 1
40 1 6 LYS H 1 6 LYS HB2 3.000 . 3.300 2.235 2.088 2.503 . 0 0 "[ . 1 . 2]" 1
41 1 6 LYS H 1 6 LYS HB3 3.000 . 3.300 2.935 2.587 3.233 . 0 0 "[ . 1 . 2]" 1
42 1 6 LYS H 1 6 LYS QD 4.000 . 6.000 4.282 3.738 4.669 . 0 0 "[ . 1 . 2]" 1
43 1 6 LYS H 1 6 LYS QG 4.000 . 6.000 3.835 3.483 4.038 . 0 0 "[ . 1 . 2]" 1
44 1 6 LYS H 1 7 ARG H 4.000 . 5.000 2.605 2.553 2.685 . 0 0 "[ . 1 . 2]" 1
45 1 6 LYS HA 1 7 ARG H 3.000 . 3.800 3.537 3.523 3.558 . 0 0 "[ . 1 . 2]" 1
46 1 6 LYS HA 1 9 GLU H 3.000 . 3.300 3.333 3.319 3.349 0.049 20 0 "[ . 1 . 2]" 1
47 1 6 LYS HA 1 9 GLU HB3 4.000 . 5.000 4.428 3.628 4.716 . 0 0 "[ . 1 . 2]" 1
48 1 6 LYS HA 1 9 GLU QG 4.000 . 6.000 3.498 2.204 4.443 . 0 0 "[ . 1 . 2]" 1
49 1 6 LYS QG 1 7 ARG H 4.000 . 6.000 4.214 3.724 4.519 . 0 0 "[ . 1 . 2]" 1
50 1 7 ARG H 1 7 ARG HB2 4.000 . 5.000 2.217 2.102 2.456 . 0 0 "[ . 1 . 2]" 1
51 1 7 ARG H 1 7 ARG HB3 4.000 . 5.000 3.496 3.395 3.589 . 0 0 "[ . 1 . 2]" 1
52 1 7 ARG H 1 7 ARG QG 3.000 . 4.300 3.051 2.463 3.601 . 0 0 "[ . 1 . 2]" 1
53 1 7 ARG H 1 8 LEU H 4.000 . 5.000 2.604 2.566 2.638 . 0 0 "[ . 1 . 2]" 1
54 1 7 ARG HA 1 8 LEU H 4.000 . 5.000 3.500 3.479 3.523 . 0 0 "[ . 1 . 2]" 1
55 1 7 ARG HA 1 10 LYS H 3.000 . 3.300 3.262 3.205 3.310 0.010 20 0 "[ . 1 . 2]" 1
56 1 7 ARG HA 1 10 LYS HB3 4.000 . 5.000 3.758 2.830 4.320 . 0 0 "[ . 1 . 2]" 1
57 1 7 ARG HB3 1 10 LYS H 4.000 . 5.000 5.011 5.001 5.021 0.021 12 0 "[ . 1 . 2]" 1
58 1 7 ARG HB3 1 11 LEU H 4.000 . 5.000 5.009 4.994 5.019 0.019 17 0 "[ . 1 . 2]" 1
59 1 8 LEU H 1 8 LEU QB 3.000 . 4.300 2.134 2.036 2.265 . 0 0 "[ . 1 . 2]" 1
60 1 8 LEU H 1 8 LEU QD 4.000 . 6.000 3.175 2.328 3.716 . 0 0 "[ . 1 . 2]" 1
61 1 8 LEU H 1 8 LEU HG 4.000 . 5.000 3.847 2.788 4.581 . 0 0 "[ . 1 . 2]" 1
62 1 8 LEU H 1 9 GLU H 3.000 . 3.300 2.615 2.558 2.663 . 0 0 "[ . 1 . 2]" 1
63 1 8 LEU HA 1 9 GLU H 4.000 . 5.000 3.524 3.503 3.551 . 0 0 "[ . 1 . 2]" 1
64 1 8 LEU HA 1 11 LEU H 3.000 . 3.300 3.318 3.306 3.328 0.028 11 0 "[ . 1 . 2]" 1
65 1 8 LEU QB 1 9 GLU H 4.000 . 6.000 2.696 2.539 2.799 . 0 0 "[ . 1 . 2]" 1
66 1 8 LEU QD 1 9 GLU H 4.000 . 7.000 4.007 3.501 4.227 . 0 0 "[ . 1 . 2]" 1
67 1 8 LEU HG 1 9 GLU H 4.000 . 5.000 4.791 4.048 5.012 0.012 12 0 "[ . 1 . 2]" 1
68 1 9 GLU H 1 9 GLU HB2 4.000 . 5.000 2.282 2.097 3.606 . 0 0 "[ . 1 . 2]" 1
69 1 9 GLU H 1 9 GLU HB3 4.000 . 5.000 3.439 2.472 3.591 . 0 0 "[ . 1 . 2]" 1
70 1 9 GLU H 1 9 GLU QG 2.500 . 4.200 2.867 2.411 3.298 . 0 0 "[ . 1 . 2]" 1
71 1 9 GLU H 1 10 LYS H 3.000 . 3.300 2.545 2.501 2.599 . 0 0 "[ . 1 . 2]" 1
72 1 9 GLU HA 1 10 LYS H 4.000 . 5.000 3.492 3.472 3.515 . 0 0 "[ . 1 . 2]" 1
73 1 9 GLU HA 1 12 PHE H 3.000 . 3.300 3.329 3.321 3.339 0.039 11 0 "[ . 1 . 2]" 1
74 1 9 GLU HA 1 12 PHE HB2 4.000 . 5.000 2.783 2.400 3.417 . 0 0 "[ . 1 . 2]" 1
75 1 9 GLU HA 1 12 PHE HB3 4.000 . 5.000 3.456 2.968 3.909 . 0 0 "[ . 1 . 2]" 1
76 1 9 GLU HA 1 13 SER H 4.000 . 5.000 4.544 4.296 4.916 . 0 0 "[ . 1 . 2]" 1
77 1 9 GLU QG 1 10 LYS H 4.000 . 6.000 4.288 2.163 4.591 . 0 0 "[ . 1 . 2]" 1
78 1 10 LYS H 1 10 LYS HB2 4.000 . 5.000 2.253 2.082 2.588 . 0 0 "[ . 1 . 2]" 1
79 1 10 LYS H 1 10 LYS HB3 4.000 . 5.000 3.205 2.496 3.586 . 0 0 "[ . 1 . 2]" 1
80 1 10 LYS H 1 10 LYS QD 4.000 . 6.000 4.229 3.150 4.689 . 0 0 "[ . 1 . 2]" 1
81 1 10 LYS H 1 10 LYS QG 4.000 . 6.000 3.375 2.489 4.038 . 0 0 "[ . 1 . 2]" 1
82 1 10 LYS H 1 11 LEU H 4.000 . 5.000 2.531 2.481 2.620 . 0 0 "[ . 1 . 2]" 1
83 1 10 LYS HA 1 11 LEU H 4.000 . 5.000 3.520 3.490 3.553 . 0 0 "[ . 1 . 2]" 1
84 1 10 LYS HA 1 12 PHE H 4.000 . 5.500 4.143 3.997 4.282 . 0 0 "[ . 1 . 2]" 1
85 1 10 LYS HA 1 13 SER H 3.000 . 3.300 3.321 3.311 3.335 0.035 1 0 "[ . 1 . 2]" 1
86 1 10 LYS QG 1 11 LEU H 4.000 . 6.000 4.261 3.915 4.503 . 0 0 "[ . 1 . 2]" 1
87 1 11 LEU H 1 11 LEU QB 3.000 . 4.300 2.164 2.040 2.392 . 0 0 "[ . 1 . 2]" 1
88 1 11 LEU H 1 11 LEU QD 4.000 . 6.000 3.257 2.359 3.732 . 0 0 "[ . 1 . 2]" 1
89 1 11 LEU H 1 11 LEU HG 4.000 . 5.000 3.734 2.374 4.472 . 0 0 "[ . 1 . 2]" 1
90 1 11 LEU H 1 12 PHE H 4.000 . 5.000 2.564 2.536 2.596 . 0 0 "[ . 1 . 2]" 1
91 1 11 LEU HA 1 12 PHE H 3.000 . 3.300 3.504 3.487 3.523 0.223 2 0 "[ . 1 . 2]" 1
92 1 11 LEU HA 1 14 LYS H 3.000 . 3.300 3.325 3.308 3.337 0.037 17 0 "[ . 1 . 2]" 1
93 1 12 PHE H 1 12 PHE HB2 2.500 . 3.200 2.213 2.083 2.572 . 0 0 "[ . 1 . 2]" 1
94 1 12 PHE H 1 12 PHE HB3 2.500 . 3.200 2.981 2.500 3.204 0.004 10 0 "[ . 1 . 2]" 1
95 1 12 PHE H 1 13 SER H 4.000 . 5.000 2.536 2.495 2.602 . 0 0 "[ . 1 . 2]" 1
96 1 12 PHE HA 1 13 SER H 4.000 . 5.000 3.499 3.482 3.522 . 0 0 "[ . 1 . 2]" 1
97 1 12 PHE HA 1 14 LYS H 4.000 . 5.500 4.081 4.019 4.186 . 0 0 "[ . 1 . 2]" 1
98 1 12 PHE HA 1 15 ILE H 3.000 . 3.300 3.322 3.311 3.336 0.036 13 0 "[ . 1 . 2]" 1
99 1 12 PHE HA 1 15 ILE HG12 4.000 . 5.000 3.811 2.699 4.563 . 0 0 "[ . 1 . 2]" 1
100 1 12 PHE HA 1 15 ILE MG 4.000 . 6.000 4.403 4.282 4.515 . 0 0 "[ . 1 . 2]" 1
101 1 12 PHE HB2 1 13 SER H 4.000 . 5.000 3.579 3.335 3.985 . 0 0 "[ . 1 . 2]" 1
102 1 12 PHE HB3 1 13 SER H 4.000 . 5.000 2.950 2.709 3.126 . 0 0 "[ . 1 . 2]" 1
103 1 13 SER H 1 14 LYS H 4.000 . 5.000 2.556 2.506 2.638 . 0 0 "[ . 1 . 2]" 1
104 1 13 SER HA 1 14 LYS H 3.000 . 3.800 3.501 3.487 3.521 . 0 0 "[ . 1 . 2]" 1
105 1 13 SER HA 1 16 TRP H 3.000 . 3.300 3.318 3.307 3.327 0.027 9 0 "[ . 1 . 2]" 1
106 1 14 LYS H 1 14 LYS HB2 4.000 . 5.000 2.246 2.074 2.553 . 0 0 "[ . 1 . 2]" 1
107 1 14 LYS H 1 14 LYS HB3 4.000 . 5.000 3.207 2.508 3.596 . 0 0 "[ . 1 . 2]" 1
108 1 14 LYS H 1 14 LYS QD 4.000 . 6.000 4.148 2.940 4.782 . 0 0 "[ . 1 . 2]" 1
109 1 14 LYS H 1 14 LYS QG 4.000 . 6.000 3.303 2.142 3.980 . 0 0 "[ . 1 . 2]" 1
110 1 14 LYS H 1 15 ILE H 3.000 . 3.300 2.566 2.535 2.607 . 0 0 "[ . 1 . 2]" 1
111 1 14 LYS HA 1 15 ILE H 3.000 . 3.800 3.502 3.485 3.535 . 0 0 "[ . 1 . 2]" 1
112 1 14 LYS HA 1 17 ASN H 3.000 . 3.300 3.320 3.311 3.337 0.037 18 0 "[ . 1 . 2]" 1
113 1 14 LYS HA 1 17 ASN QB 4.000 . 6.000 2.753 2.595 2.942 . 0 0 "[ . 1 . 2]" 1
114 1 15 ILE H 1 15 ILE HB 3.000 . 3.300 2.627 2.610 2.639 . 0 0 "[ . 1 . 2]" 1
115 1 15 ILE H 1 15 ILE MD 3.000 . 4.300 3.522 3.308 3.581 . 0 0 "[ . 1 . 2]" 1
116 1 15 ILE H 1 15 ILE HG12 3.000 . 3.300 2.926 1.898 3.253 . 0 0 "[ . 1 . 2]" 1
117 1 15 ILE H 1 15 ILE HG13 3.000 . 3.300 2.251 1.963 3.332 0.032 16 0 "[ . 1 . 2]" 1
118 1 15 ILE H 1 15 ILE MG 3.000 . 4.300 3.769 3.764 3.773 . 0 0 "[ . 1 . 2]" 1
119 1 15 ILE H 1 16 TRP H 3.000 . 3.300 2.558 2.515 2.596 . 0 0 "[ . 1 . 2]" 1
120 1 15 ILE HA 1 16 TRP H 4.000 . 5.000 3.501 3.483 3.517 . 0 0 "[ . 1 . 2]" 1
121 1 15 ILE HA 1 18 TRP H 3.000 . 3.300 3.316 3.305 3.329 0.029 18 0 "[ . 1 . 2]" 1
122 1 15 ILE HA 1 18 TRP HB3 4.000 . 6.000 3.664 2.860 4.352 . 0 0 "[ . 1 . 2]" 1
123 1 16 TRP H 1 16 TRP HB2 4.000 . 5.000 2.201 2.071 2.547 . 0 0 "[ . 1 . 2]" 1
124 1 16 TRP H 1 16 TRP HB3 4.000 . 5.000 3.135 2.538 3.586 . 0 0 "[ . 1 . 2]" 1
125 1 16 TRP H 1 17 ASN H 3.000 . 3.300 2.535 2.488 2.593 . 0 0 "[ . 1 . 2]" 1
126 1 16 TRP HA 1 17 ASN H 3.000 . 3.300 3.494 3.463 3.526 0.226 8 0 "[ . 1 . 2]" 1
127 1 16 TRP HA 1 19 LYS H 3.000 . 3.300 3.297 3.233 3.316 0.016 8 0 "[ . 1 . 2]" 1
128 1 16 TRP HA 1 19 LYS HB3 4.000 . 6.000 3.352 2.433 4.427 . 0 0 "[ . 1 . 2]" 1
129 1 17 ASN H 1 17 ASN QB 2.500 . 3.700 2.178 2.068 2.409 . 0 0 "[ . 1 . 2]" 1
130 1 17 ASN H 1 18 TRP H 4.000 . 5.000 2.499 2.444 2.579 . 0 0 "[ . 1 . 2]" 1
131 1 17 ASN HA 1 18 TRP H 4.000 . 5.000 3.488 3.470 3.511 . 0 0 "[ . 1 . 2]" 1
132 1 18 TRP H 1 18 TRP HB2 4.000 . 5.000 2.264 2.106 2.669 . 0 0 "[ . 1 . 2]" 1
133 1 18 TRP H 1 18 TRP HB3 4.000 . 5.000 3.067 2.475 3.513 . 0 0 "[ . 1 . 2]" 1
134 1 18 TRP H 1 19 LYS H 3.000 . 3.300 2.382 2.317 2.466 . 0 0 "[ . 1 . 2]" 1
135 1 18 TRP HA 1 19 LYS H 4.000 . 5.000 3.497 3.486 3.523 . 0 0 "[ . 1 . 2]" 1
stop_
save_
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