NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
391058 |
1p5l   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1p5l
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 128
_Distance_constraint_stats_list.Viol_count 303
_Distance_constraint_stats_list.Viol_total 265.956
_Distance_constraint_stats_list.Viol_max 0.156
_Distance_constraint_stats_list.Viol_rms 0.0202
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0052
_Distance_constraint_stats_list.Viol_average_violations_only 0.0439
_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 0.068 0.036 19 0 "[ . 1 . 2]"
1 3 LYS 3.906 0.120 9 0 "[ . 1 . 2]"
1 4 VAL 1.908 0.065 11 0 "[ . 1 . 2]"
1 5 SER 9.395 0.156 5 0 "[ . 1 . 2]"
1 6 LYS 3.710 0.156 5 0 "[ . 1 . 2]"
1 7 ARG 1.783 0.052 15 0 "[ . 1 . 2]"
1 8 LEU 0.521 0.043 12 0 "[ . 1 . 2]"
1 9 GLU 2.267 0.070 5 0 "[ . 1 . 2]"
1 10 LYS 1.106 0.052 15 0 "[ . 1 . 2]"
1 11 LEU 0.318 0.043 12 0 "[ . 1 . 2]"
1 12 PHE 0.633 0.034 12 0 "[ . 1 . 2]"
1 13 SER 0.136 0.013 2 0 "[ . 1 . 2]"
1 14 LYS 0.025 0.008 4 0 "[ . 1 . 2]"
1 15 ILE 0.422 0.038 10 0 "[ . 1 . 2]"
1 16 GLN 0.098 0.013 2 0 "[ . 1 . 2]"
1 17 ASN 0.002 0.001 12 0 "[ . 1 . 2]"
1 18 ASP 0.003 0.003 20 0 "[ . 1 . 2]"
1 19 LYS 0.003 0.003 20 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 2.899 2.199 3.678 . 0 0 "[ . 1 . 2]" 1
2 1 2 LYS H 1 2 LYS HB3 3.000 . 3.300 2.965 2.494 3.306 0.006 16 0 "[ . 1 . 2]" 1
3 1 2 LYS H 1 2 LYS QD 4.000 . 6.000 4.149 2.195 4.837 . 0 0 "[ . 1 . 2]" 1
4 1 2 LYS H 1 2 LYS QG 4.000 . 6.000 3.153 1.967 4.078 . 0 0 "[ . 1 . 2]" 1
5 1 2 LYS H 1 3 LYS H 3.000 . 3.300 2.808 2.284 3.317 0.017 4 0 "[ . 1 . 2]" 1
6 1 2 LYS HA 1 3 LYS H 3.000 . 3.300 2.947 2.613 3.336 0.036 19 0 "[ . 1 . 2]" 1
7 1 3 LYS H 1 3 LYS HB2 4.000 . 5.000 3.300 2.240 3.948 . 0 0 "[ . 1 . 2]" 1
8 1 3 LYS H 1 3 LYS HB3 3.000 . 3.300 3.094 2.753 3.303 0.003 19 0 "[ . 1 . 2]" 1
9 1 3 LYS H 1 3 LYS QD 4.000 . 6.000 4.194 2.822 5.120 . 0 0 "[ . 1 . 2]" 1
10 1 3 LYS H 1 3 LYS QG 4.000 . 6.000 3.108 1.969 4.310 . 0 0 "[ . 1 . 2]" 1
11 1 3 LYS H 1 4 VAL H 4.000 . 5.000 2.295 1.951 2.862 . 0 0 "[ . 1 . 2]" 1
12 1 3 LYS HA 1 4 VAL H 3.000 . 3.300 3.111 3.009 3.167 . 0 0 "[ . 1 . 2]" 1
13 1 3 LYS HA 1 5 SER H 4.000 . 5.500 2.885 2.834 2.912 . 0 0 "[ . 1 . 2]" 1
14 1 3 LYS HA 1 5 SER HB2 3.000 . 3.300 3.375 3.370 3.389 0.089 20 0 "[ . 1 . 2]" 1
15 1 3 LYS HA 1 5 SER HB3 3.000 . 3.300 3.417 3.412 3.420 0.120 9 0 "[ . 1 . 2]" 1
16 1 3 LYS HA 1 6 LYS H 4.000 . 5.000 4.069 3.981 4.123 . 0 0 "[ . 1 . 2]" 1
17 1 3 LYS HB2 1 4 VAL H 4.000 . 5.000 4.380 4.080 4.520 . 0 0 "[ . 1 . 2]" 1
18 1 3 LYS HB2 1 5 SER H 4.000 . 5.500 4.801 4.379 5.217 . 0 0 "[ . 1 . 2]" 1
19 1 3 LYS HB3 1 4 VAL H 4.000 . 5.000 4.281 3.847 4.604 . 0 0 "[ . 1 . 2]" 1
20 1 3 LYS QD 1 4 VAL H 4.000 . 6.500 5.185 4.589 5.921 . 0 0 "[ . 1 . 2]" 1
21 1 3 LYS QG 1 4 VAL H 4.000 . 6.500 3.954 3.227 4.781 . 0 0 "[ . 1 . 2]" 1
22 1 4 VAL H 1 4 VAL HB 2.500 . 3.200 2.647 2.576 2.737 . 0 0 "[ . 1 . 2]" 1
23 1 4 VAL H 1 4 VAL MG1 2.500 . 4.700 3.122 2.022 3.776 . 0 0 "[ . 1 . 2]" 1
24 1 4 VAL H 1 4 VAL MG2 2.500 . 4.700 2.741 1.954 3.781 . 0 0 "[ . 1 . 2]" 1
25 1 4 VAL H 1 5 SER H 4.000 . 5.000 2.512 2.454 2.536 . 0 0 "[ . 1 . 2]" 1
26 1 4 VAL HA 1 5 SER H 3.000 . 3.300 3.362 3.356 3.365 0.065 11 0 "[ . 1 . 2]" 1
27 1 4 VAL HA 1 7 ARG H 3.000 . 3.300 3.334 3.324 3.349 0.049 4 0 "[ . 1 . 2]" 1
28 1 4 VAL HB 1 5 SER H 4.000 . 5.000 3.495 3.075 4.114 . 0 0 "[ . 1 . 2]" 1
29 1 4 VAL MG1 1 5 SER H 3.000 . 4.800 3.304 2.250 3.973 . 0 0 "[ . 1 . 2]" 1
30 1 4 VAL MG1 1 7 ARG H 4.000 . 7.000 3.903 3.188 4.813 . 0 0 "[ . 1 . 2]" 1
31 1 4 VAL MG2 1 5 SER H 3.000 . 4.800 3.848 3.769 3.925 . 0 0 "[ . 1 . 2]" 1
32 1 5 SER H 1 5 SER HB2 3.000 . 3.300 2.215 2.204 2.223 . 0 0 "[ . 1 . 2]" 1
33 1 5 SER H 1 5 SER HB3 3.000 . 3.300 2.774 2.758 2.787 . 0 0 "[ . 1 . 2]" 1
34 1 5 SER H 1 6 LYS H 4.000 . 5.000 2.821 2.769 2.851 . 0 0 "[ . 1 . 2]" 1
35 1 5 SER HA 1 6 LYS H 3.000 . 3.300 3.452 3.448 3.456 0.156 5 0 "[ . 1 . 2]" 1
36 1 5 SER HA 1 7 ARG H 4.000 . 5.500 4.440 4.151 4.591 . 0 0 "[ . 1 . 2]" 1
37 1 5 SER HA 1 8 LEU H 3.000 . 3.300 3.292 3.237 3.319 0.019 20 0 "[ . 1 . 2]" 1
38 1 5 SER HA 1 8 LEU HB3 4.000 . 5.000 3.772 3.467 4.310 . 0 0 "[ . 1 . 2]" 1
39 1 5 SER HB2 1 6 LYS H 4.000 . 5.000 3.787 3.775 3.798 . 0 0 "[ . 1 . 2]" 1
40 1 5 SER HB3 1 6 LYS H 4.000 . 5.000 2.748 2.722 2.767 . 0 0 "[ . 1 . 2]" 1
41 1 5 SER HB3 1 9 GLU H 4.000 . 5.000 5.061 5.043 5.070 0.070 5 0 "[ . 1 . 2]" 1
42 1 6 LYS H 1 6 LYS HB2 3.000 . 3.300 2.243 2.068 2.478 . 0 0 "[ . 1 . 2]" 1
43 1 6 LYS H 1 6 LYS HB3 3.000 . 3.300 2.923 2.590 3.292 . 0 0 "[ . 1 . 2]" 1
44 1 6 LYS H 1 6 LYS QD 4.000 . 6.000 4.122 2.965 4.761 . 0 0 "[ . 1 . 2]" 1
45 1 6 LYS H 1 6 LYS QG 4.000 . 6.000 3.849 3.371 4.068 . 0 0 "[ . 1 . 2]" 1
46 1 6 LYS H 1 7 ARG H 4.000 . 5.000 2.738 2.684 2.763 . 0 0 "[ . 1 . 2]" 1
47 1 6 LYS HA 1 7 ARG H 3.000 . 3.800 3.557 3.534 3.566 . 0 0 "[ . 1 . 2]" 1
48 1 6 LYS HA 1 9 GLU H 3.000 . 3.300 3.333 3.321 3.345 0.045 19 0 "[ . 1 . 2]" 1
49 1 6 LYS HA 1 9 GLU HB3 4.000 . 5.000 3.371 2.723 4.027 . 0 0 "[ . 1 . 2]" 1
50 1 6 LYS HA 1 9 GLU QG 4.000 . 6.000 4.010 2.949 4.686 . 0 0 "[ . 1 . 2]" 1
51 1 6 LYS QG 1 7 ARG H 4.000 . 6.000 4.023 3.592 4.438 . 0 0 "[ . 1 . 2]" 1
52 1 7 ARG H 1 7 ARG HB2 4.000 . 5.000 2.189 2.075 2.482 . 0 0 "[ . 1 . 2]" 1
53 1 7 ARG H 1 7 ARG HB3 4.000 . 5.000 3.429 2.958 3.601 . 0 0 "[ . 1 . 2]" 1
54 1 7 ARG H 1 7 ARG QG 3.000 . 4.300 3.152 2.416 3.900 . 0 0 "[ . 1 . 2]" 1
55 1 7 ARG H 1 8 LEU H 4.000 . 5.000 2.611 2.552 2.739 . 0 0 "[ . 1 . 2]" 1
56 1 7 ARG HA 1 8 LEU H 4.000 . 5.000 3.524 3.506 3.561 . 0 0 "[ . 1 . 2]" 1
57 1 7 ARG HA 1 10 LYS H 3.000 . 3.300 3.323 3.308 3.340 0.040 20 0 "[ . 1 . 2]" 1
58 1 7 ARG HA 1 10 LYS HB3 4.000 . 5.000 3.386 2.804 4.078 . 0 0 "[ . 1 . 2]" 1
59 1 7 ARG HB3 1 10 LYS H 4.000 . 5.000 5.032 5.021 5.052 0.052 15 0 "[ . 1 . 2]" 1
60 1 8 LEU H 1 8 LEU QB 3.000 . 4.300 2.210 2.096 2.552 . 0 0 "[ . 1 . 2]" 1
61 1 8 LEU H 1 8 LEU QD 4.000 . 6.000 2.769 2.138 3.472 . 0 0 "[ . 1 . 2]" 1
62 1 8 LEU H 1 8 LEU HG 4.000 . 5.000 3.259 2.069 4.052 . 0 0 "[ . 1 . 2]" 1
63 1 8 LEU H 1 9 GLU H 3.000 . 3.300 2.586 2.555 2.623 . 0 0 "[ . 1 . 2]" 1
64 1 8 LEU HA 1 9 GLU H 4.000 . 5.000 3.542 3.530 3.555 . 0 0 "[ . 1 . 2]" 1
65 1 8 LEU HA 1 11 LEU H 3.000 . 3.300 3.315 3.282 3.343 0.043 12 0 "[ . 1 . 2]" 1
66 1 8 LEU QB 1 9 GLU H 4.000 . 6.000 2.595 2.524 2.680 . 0 0 "[ . 1 . 2]" 1
67 1 8 LEU HB3 1 12 PHE H 4.000 . 5.000 4.996 4.862 5.020 0.020 20 0 "[ . 1 . 2]" 1
68 1 8 LEU QD 1 9 GLU H 4.000 . 7.000 3.976 3.774 4.137 . 0 0 "[ . 1 . 2]" 1
69 1 8 LEU HG 1 9 GLU H 4.000 . 5.000 4.794 4.058 5.016 0.016 4 0 "[ . 1 . 2]" 1
70 1 9 GLU H 1 9 GLU HB2 4.000 . 5.000 2.171 2.066 2.373 . 0 0 "[ . 1 . 2]" 1
71 1 9 GLU H 1 9 GLU HB3 4.000 . 5.000 3.204 2.685 3.569 . 0 0 "[ . 1 . 2]" 1
72 1 9 GLU H 1 9 GLU QG 3.000 . 4.300 3.496 2.608 3.948 . 0 0 "[ . 1 . 2]" 1
73 1 9 GLU H 1 10 LYS H 3.000 . 3.300 2.587 2.541 2.654 . 0 0 "[ . 1 . 2]" 1
74 1 9 GLU HA 1 10 LYS H 4.000 . 5.000 3.479 3.469 3.486 . 0 0 "[ . 1 . 2]" 1
75 1 9 GLU HA 1 12 PHE H 3.000 . 3.300 3.317 3.307 3.334 0.034 12 0 "[ . 1 . 2]" 1
76 1 9 GLU HA 1 12 PHE HB2 4.000 . 5.000 2.790 2.341 3.465 . 0 0 "[ . 1 . 2]" 1
77 1 9 GLU HA 1 12 PHE HB3 4.000 . 5.000 3.151 2.405 3.600 . 0 0 "[ . 1 . 2]" 1
78 1 9 GLU QG 1 10 LYS H 4.000 . 6.000 4.463 4.112 4.664 . 0 0 "[ . 1 . 2]" 1
79 1 10 LYS H 1 10 LYS HB2 4.000 . 5.000 2.242 2.074 2.522 . 0 0 "[ . 1 . 2]" 1
80 1 10 LYS H 1 10 LYS HB3 4.000 . 5.000 2.992 2.550 3.490 . 0 0 "[ . 1 . 2]" 1
81 1 10 LYS H 1 10 LYS QD 4.000 . 6.000 4.383 3.597 4.686 . 0 0 "[ . 1 . 2]" 1
82 1 10 LYS H 1 10 LYS QG 4.000 . 6.000 3.662 2.898 4.061 . 0 0 "[ . 1 . 2]" 1
83 1 10 LYS H 1 11 LEU H 4.000 . 5.000 2.551 2.485 2.626 . 0 0 "[ . 1 . 2]" 1
84 1 10 LYS HA 1 11 LEU H 4.000 . 5.000 3.531 3.499 3.563 . 0 0 "[ . 1 . 2]" 1
85 1 10 LYS HA 1 12 PHE H 4.000 . 5.500 4.339 4.080 4.519 . 0 0 "[ . 1 . 2]" 1
86 1 10 LYS QG 1 11 LEU H 4.000 . 6.000 4.267 3.813 4.476 . 0 0 "[ . 1 . 2]" 1
87 1 11 LEU H 1 11 LEU QB 3.000 . 4.300 2.186 2.053 2.625 . 0 0 "[ . 1 . 2]" 1
88 1 11 LEU H 1 11 LEU QD 4.000 . 6.000 3.072 2.142 3.628 . 0 0 "[ . 1 . 2]" 1
89 1 11 LEU H 1 11 LEU HG 4.000 . 5.000 3.810 1.937 4.564 . 0 0 "[ . 1 . 2]" 1
90 1 11 LEU H 1 12 PHE H 2.500 . 2.700 2.541 2.512 2.577 . 0 0 "[ . 1 . 2]" 1
91 1 11 LEU HA 1 12 PHE H 4.000 . 5.000 3.511 3.447 3.546 . 0 0 "[ . 1 . 2]" 1
92 1 12 PHE H 1 12 PHE HB2 2.500 . 3.200 2.202 2.077 2.565 . 0 0 "[ . 1 . 2]" 1
93 1 12 PHE H 1 12 PHE HB3 2.500 . 3.200 2.977 2.501 3.205 0.005 8 0 "[ . 1 . 2]" 1
94 1 12 PHE H 1 13 SER H 2.500 . 2.700 2.594 2.439 2.711 0.011 7 0 "[ . 1 . 2]" 1
95 1 12 PHE HA 1 13 SER H 4.000 . 5.000 3.489 3.242 3.546 . 0 0 "[ . 1 . 2]" 1
96 1 12 PHE HA 1 14 LYS H 4.000 . 5.500 3.973 3.625 4.231 . 0 0 "[ . 1 . 2]" 1
97 1 12 PHE HA 1 15 ILE H 3.000 . 3.300 3.301 3.227 3.323 0.023 20 0 "[ . 1 . 2]" 1
98 1 12 PHE HA 1 15 ILE HG12 4.000 . 5.000 3.889 2.845 4.596 . 0 0 "[ . 1 . 2]" 1
99 1 12 PHE HA 1 15 ILE MG 4.000 . 6.000 4.561 4.297 5.034 . 0 0 "[ . 1 . 2]" 1
100 1 12 PHE HA 1 16 GLN H 4.000 . 5.000 4.566 4.061 4.999 . 0 0 "[ . 1 . 2]" 1
101 1 12 PHE HB2 1 13 SER H 4.000 . 5.000 3.625 3.289 4.110 . 0 0 "[ . 1 . 2]" 1
102 1 12 PHE HB3 1 13 SER H 4.000 . 5.000 2.950 2.512 3.745 . 0 0 "[ . 1 . 2]" 1
103 1 13 SER H 1 14 LYS H 2.500 . 2.700 2.679 2.629 2.708 0.008 4 0 "[ . 1 . 2]" 1
104 1 13 SER HA 1 14 LYS H 3.000 . 3.800 3.500 3.480 3.531 . 0 0 "[ . 1 . 2]" 1
105 1 13 SER HA 1 16 GLN H 3.000 . 3.300 3.301 3.260 3.313 0.013 2 0 "[ . 1 . 2]" 1
106 1 13 SER HA 1 16 GLN QB 4.000 . 6.000 3.265 2.312 5.293 . 0 0 "[ . 1 . 2]" 1
107 1 14 LYS H 1 14 LYS HB2 4.000 . 5.000 2.210 2.075 2.398 . 0 0 "[ . 1 . 2]" 1
108 1 14 LYS H 1 14 LYS HB3 4.000 . 5.000 3.176 2.682 3.578 . 0 0 "[ . 1 . 2]" 1
109 1 14 LYS H 1 14 LYS QD 4.000 . 6.000 3.984 2.655 4.780 . 0 0 "[ . 1 . 2]" 1
110 1 14 LYS H 1 14 LYS QG 4.000 . 6.000 3.484 2.443 4.058 . 0 0 "[ . 1 . 2]" 1
111 1 14 LYS H 1 15 ILE H 3.000 . 3.300 2.596 2.520 2.731 . 0 0 "[ . 1 . 2]" 1
112 1 14 LYS HA 1 15 ILE H 3.000 . 3.800 3.511 3.488 3.551 . 0 0 "[ . 1 . 2]" 1
113 1 15 ILE H 1 15 ILE HB 3.000 . 3.300 2.626 2.615 2.660 . 0 0 "[ . 1 . 2]" 1
114 1 15 ILE H 1 15 ILE MD 3.000 . 4.300 3.487 3.361 3.589 . 0 0 "[ . 1 . 2]" 1
115 1 15 ILE H 1 15 ILE HG12 3.000 . 3.300 2.731 1.919 3.300 . 0 0 "[ . 1 . 2]" 1
116 1 15 ILE H 1 15 ILE HG13 3.000 . 3.300 2.536 1.984 3.338 0.038 10 0 "[ . 1 . 2]" 1
117 1 15 ILE H 1 15 ILE MG 3.000 . 4.300 3.775 3.765 3.789 . 0 0 "[ . 1 . 2]" 1
118 1 15 ILE H 1 16 GLN H 3.000 . 3.300 2.477 2.377 2.551 . 0 0 "[ . 1 . 2]" 1
119 1 15 ILE HA 1 16 GLN H 4.000 . 5.000 3.488 3.387 3.539 . 0 0 "[ . 1 . 2]" 1
120 1 16 GLN H 1 17 ASN H 3.000 . 3.300 2.794 2.288 3.301 0.001 12 0 "[ . 1 . 2]" 1
121 1 16 GLN HA 1 17 ASN H 4.000 . 5.000 3.149 2.229 3.571 . 0 0 "[ . 1 . 2]" 1
122 1 17 ASN H 1 17 ASN QB 2.500 . 3.700 2.259 2.085 2.598 . 0 0 "[ . 1 . 2]" 1
123 1 17 ASN H 1 18 ASP H 4.000 . 5.000 4.004 2.368 4.631 . 0 0 "[ . 1 . 2]" 1
124 1 17 ASN HA 1 18 ASP H 4.000 . 5.000 2.527 2.139 3.570 . 0 0 "[ . 1 . 2]" 1
125 1 18 ASP H 1 18 ASP HB2 4.000 . 5.000 2.665 2.208 3.656 . 0 0 "[ . 1 . 2]" 1
126 1 18 ASP H 1 18 ASP HB3 4.000 . 5.000 3.076 2.688 3.549 . 0 0 "[ . 1 . 2]" 1
127 1 18 ASP H 1 19 LYS H 3.000 . 3.300 2.958 2.774 3.303 0.003 20 0 "[ . 1 . 2]" 1
128 1 18 ASP HA 1 19 LYS H 3.000 . 3.300 2.878 2.683 2.998 . 0 0 "[ . 1 . 2]" 1
stop_
save_
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