NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
390983 |
1p0l   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1p0l
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 387
_Distance_constraint_stats_list.Viol_total 475.482
_Distance_constraint_stats_list.Viol_max 0.641
_Distance_constraint_stats_list.Viol_rms 0.0418
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0089
_Distance_constraint_stats_list.Viol_average_violations_only 0.0614
_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 6.986 0.641 18 6 "[-** . * 1 . + *]"
1 3 LYS 12.856 0.641 18 6 "[-** . * 1 . + *]"
1 4 VAL 1.965 0.100 5 0 "[ . 1 . 2]"
1 5 PHE 9.032 0.223 19 0 "[ . 1 . 2]"
1 6 LYS 5.070 0.223 19 0 "[ . 1 . 2]"
1 7 ARG 0.660 0.028 9 0 "[ . 1 . 2]"
1 8 LEU 0.976 0.037 12 0 "[ . 1 . 2]"
1 9 GLU 1.671 0.085 16 0 "[ . 1 . 2]"
1 10 LYS 0.798 0.051 6 0 "[ . 1 . 2]"
1 11 LEU 1.121 0.049 9 0 "[ . 1 . 2]"
1 12 PHE 1.149 0.042 13 0 "[ . 1 . 2]"
1 13 SER 0.890 0.051 6 0 "[ . 1 . 2]"
1 14 LYS 1.116 0.049 9 0 "[ . 1 . 2]"
1 15 ILE 1.047 0.045 7 0 "[ . 1 . 2]"
1 16 TRP 0.616 0.032 11 0 "[ . 1 . 2]"
1 17 ASN 0.487 0.041 15 0 "[ . 1 . 2]"
1 18 ASP 0.492 0.045 7 0 "[ . 1 . 2]"
1 19 LYS 0.266 0.023 2 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 2.528 2.135 3.682 . 0 0 "[ . 1 . 2]" 1
2 1 2 LYS H 1 2 LYS HB3 3.000 . 3.300 2.947 2.678 3.271 . 0 0 "[ . 1 . 2]" 1
3 1 2 LYS H 1 2 LYS QD 4.000 . 6.000 4.242 2.602 4.721 . 0 0 "[ . 1 . 2]" 1
4 1 2 LYS H 1 2 LYS QG 4.000 . 6.000 3.746 1.978 4.129 . 0 0 "[ . 1 . 2]" 1
5 1 2 LYS H 1 3 LYS H 3.000 . 3.300 2.693 2.270 3.309 0.009 16 0 "[ . 1 . 2]" 1
6 1 2 LYS HA 1 3 LYS H 2.500 . 2.700 3.045 2.627 3.341 0.641 18 6 "[-** . * 1 . + *]" 1
7 1 3 LYS H 1 3 LYS HB2 4.000 . 5.000 3.380 2.309 3.953 . 0 0 "[ . 1 . 2]" 1
8 1 3 LYS H 1 3 LYS HB3 3.000 . 3.300 3.095 2.731 3.318 0.018 12 0 "[ . 1 . 2]" 1
9 1 3 LYS H 1 3 LYS QD 4.000 . 6.000 4.450 3.072 5.104 . 0 0 "[ . 1 . 2]" 1
10 1 3 LYS H 1 3 LYS QG 4.000 . 6.000 3.386 1.984 4.328 . 0 0 "[ . 1 . 2]" 1
11 1 3 LYS H 1 4 VAL H 4.000 . 5.000 2.615 1.986 3.026 . 0 0 "[ . 1 . 2]" 1
12 1 3 LYS HA 1 4 VAL H 2.500 . 2.700 2.786 2.777 2.800 0.100 5 0 "[ . 1 . 2]" 1
13 1 3 LYS HA 1 5 PHE H 4.000 . 5.500 2.684 2.673 2.698 . 0 0 "[ . 1 . 2]" 1
14 1 3 LYS HA 1 5 PHE HB2 3.000 . 3.300 3.404 3.398 3.408 0.108 11 0 "[ . 1 . 2]" 1
15 1 3 LYS HA 1 5 PHE HB3 3.000 . 3.300 3.401 3.395 3.409 0.109 12 0 "[ . 1 . 2]" 1
16 1 3 LYS HB2 1 4 VAL H 4.000 . 5.000 4.477 4.395 4.564 . 0 0 "[ . 1 . 2]" 1
17 1 3 LYS HB3 1 4 VAL H 4.000 . 5.000 4.392 4.159 4.620 . 0 0 "[ . 1 . 2]" 1
18 1 3 LYS QD 1 4 VAL H 4.000 . 6.500 5.383 3.808 5.865 . 0 0 "[ . 1 . 2]" 1
19 1 3 LYS QG 1 4 VAL H 4.000 . 6.000 4.117 3.762 4.560 . 0 0 "[ . 1 . 2]" 1
20 1 4 VAL H 1 4 VAL HB 2.500 . 3.200 2.641 2.587 2.668 . 0 0 "[ . 1 . 2]" 1
21 1 4 VAL H 1 4 VAL MG1 2.500 . 4.700 2.758 1.976 3.787 . 0 0 "[ . 1 . 2]" 1
22 1 4 VAL H 1 4 VAL MG2 2.500 . 4.700 3.090 1.971 3.785 . 0 0 "[ . 1 . 2]" 1
23 1 4 VAL H 1 5 PHE H 4.000 . 5.000 2.377 2.366 2.386 . 0 0 "[ . 1 . 2]" 1
24 1 4 VAL HA 1 5 PHE H 4.000 . 5.000 3.318 3.304 3.326 . 0 0 "[ . 1 . 2]" 1
25 1 4 VAL HA 1 7 ARG H 3.000 . 3.300 3.312 3.298 3.328 0.028 9 0 "[ . 1 . 2]" 1
26 1 4 VAL HB 1 5 PHE H 4.000 . 5.000 3.794 3.203 4.182 . 0 0 "[ . 1 . 2]" 1
27 1 4 VAL MG1 1 5 PHE H 3.000 . 4.800 3.097 2.380 4.035 . 0 0 "[ . 1 . 2]" 1
28 1 4 VAL MG1 1 7 ARG H 4.000 . 7.000 4.060 3.114 4.700 . 0 0 "[ . 1 . 2]" 1
29 1 4 VAL MG2 1 5 PHE H 3.000 . 4.800 3.923 3.829 3.984 . 0 0 "[ . 1 . 2]" 1
30 1 5 PHE H 1 5 PHE HB2 3.000 . 3.300 2.286 2.261 2.320 . 0 0 "[ . 1 . 2]" 1
31 1 5 PHE H 1 5 PHE HB3 3.000 . 3.300 2.620 2.589 2.640 . 0 0 "[ . 1 . 2]" 1
32 1 5 PHE H 1 6 LYS H 4.000 . 5.000 2.806 2.764 2.851 . 0 0 "[ . 1 . 2]" 1
33 1 5 PHE HA 1 6 LYS H 2.500 . 3.200 3.416 3.410 3.423 0.223 19 0 "[ . 1 . 2]" 1
34 1 5 PHE HA 1 7 ARG H 4.000 . 5.500 4.315 4.151 4.547 . 0 0 "[ . 1 . 2]" 1
35 1 5 PHE HA 1 8 LEU H 3.000 . 3.300 3.330 3.326 3.337 0.037 12 0 "[ . 1 . 2]" 1
36 1 5 PHE HA 1 8 LEU HB3 4.000 . 5.000 3.755 2.920 4.427 . 0 0 "[ . 1 . 2]" 1
37 1 5 PHE HB2 1 6 LYS H 4.000 . 5.000 3.932 3.909 3.960 . 0 0 "[ . 1 . 2]" 1
38 1 5 PHE HB3 1 6 LYS H 4.000 . 5.500 2.852 2.820 2.891 . 0 0 "[ . 1 . 2]" 1
39 1 6 LYS H 1 6 LYS HB2 3.000 . 3.300 2.243 2.085 2.514 . 0 0 "[ . 1 . 2]" 1
40 1 6 LYS H 1 6 LYS HB3 3.000 . 3.300 2.943 2.569 3.278 . 0 0 "[ . 1 . 2]" 1
41 1 6 LYS H 1 6 LYS QD 4.000 . 6.000 4.227 3.032 4.778 . 0 0 "[ . 1 . 2]" 1
42 1 6 LYS H 1 6 LYS QG 4.000 . 6.000 3.829 3.434 4.027 . 0 0 "[ . 1 . 2]" 1
43 1 6 LYS H 1 7 ARG H 4.000 . 5.000 2.583 2.540 2.641 . 0 0 "[ . 1 . 2]" 1
44 1 6 LYS HA 1 7 ARG H 3.000 . 3.800 3.535 3.520 3.554 . 0 0 "[ . 1 . 2]" 1
45 1 6 LYS HA 1 9 GLU H 3.000 . 3.300 3.337 3.323 3.352 0.052 19 0 "[ . 1 . 2]" 1
46 1 6 LYS HA 1 9 GLU HB3 4.000 . 5.000 4.241 3.442 4.723 . 0 0 "[ . 1 . 2]" 1
47 1 6 LYS HA 1 9 GLU QG 4.000 . 6.000 3.862 2.269 4.854 . 0 0 "[ . 1 . 2]" 1
48 1 6 LYS QG 1 7 ARG H 4.000 . 6.000 4.228 3.791 4.515 . 0 0 "[ . 1 . 2]" 1
49 1 7 ARG H 1 7 ARG HB2 4.000 . 5.000 2.217 2.083 2.381 . 0 0 "[ . 1 . 2]" 1
50 1 7 ARG H 1 7 ARG HB3 4.000 . 5.000 3.490 3.344 3.576 . 0 0 "[ . 1 . 2]" 1
51 1 7 ARG H 1 7 ARG QG 3.000 . 4.300 3.016 2.397 3.773 . 0 0 "[ . 1 . 2]" 1
52 1 7 ARG H 1 8 LEU H 4.000 . 5.000 2.600 2.563 2.641 . 0 0 "[ . 1 . 2]" 1
53 1 7 ARG HA 1 8 LEU H 4.000 . 5.000 3.501 3.486 3.526 . 0 0 "[ . 1 . 2]" 1
54 1 7 ARG HA 1 10 LYS H 3.000 . 3.300 3.267 3.193 3.312 0.012 16 0 "[ . 1 . 2]" 1
55 1 7 ARG HA 1 10 LYS HB3 4.000 . 5.000 3.713 2.631 4.471 . 0 0 "[ . 1 . 2]" 1
56 1 7 ARG HB3 1 10 LYS H 4.000 . 5.000 5.010 4.967 5.021 0.021 11 0 "[ . 1 . 2]" 1
57 1 7 ARG HB3 1 11 LEU H 4.000 . 5.000 5.000 4.918 5.018 0.018 9 0 "[ . 1 . 2]" 1
58 1 8 LEU H 1 8 LEU QB 3.000 . 4.300 2.131 2.038 2.268 . 0 0 "[ . 1 . 2]" 1
59 1 8 LEU H 1 8 LEU QD 4.000 . 6.000 3.245 2.285 3.718 . 0 0 "[ . 1 . 2]" 1
60 1 8 LEU H 1 8 LEU HG 4.000 . 5.000 3.917 2.695 4.578 . 0 0 "[ . 1 . 2]" 1
61 1 8 LEU H 1 9 GLU H 3.000 . 3.300 2.621 2.556 2.677 . 0 0 "[ . 1 . 2]" 1
62 1 8 LEU HA 1 9 GLU H 4.000 . 5.000 3.525 3.498 3.544 . 0 0 "[ . 1 . 2]" 1
63 1 8 LEU HA 1 11 LEU H 3.000 . 3.300 3.315 3.283 3.333 0.033 9 0 "[ . 1 . 2]" 1
64 1 8 LEU QB 1 9 GLU H 4.000 . 6.000 2.691 2.598 2.820 . 0 0 "[ . 1 . 2]" 1
65 1 8 LEU QD 1 9 GLU H 4.000 . 7.000 4.023 3.139 4.198 . 0 0 "[ . 1 . 2]" 1
66 1 8 LEU HG 1 9 GLU H 4.000 . 5.000 4.789 4.402 5.027 0.027 11 0 "[ . 1 . 2]" 1
67 1 9 GLU H 1 9 GLU HB2 4.000 . 5.000 2.202 2.091 2.562 . 0 0 "[ . 1 . 2]" 1
68 1 9 GLU H 1 9 GLU HB3 4.000 . 5.000 3.321 2.938 3.596 . 0 0 "[ . 1 . 2]" 1
69 1 9 GLU H 1 9 GLU QG 2.500 . 3.700 3.149 2.111 3.785 0.085 16 0 "[ . 1 . 2]" 1
70 1 9 GLU H 1 10 LYS H 3.000 . 3.300 2.554 2.502 2.657 . 0 0 "[ . 1 . 2]" 1
71 1 9 GLU HA 1 10 LYS H 4.000 . 5.000 3.494 3.471 3.534 . 0 0 "[ . 1 . 2]" 1
72 1 9 GLU HA 1 12 PHE H 3.000 . 3.300 3.333 3.321 3.342 0.042 13 0 "[ . 1 . 2]" 1
73 1 9 GLU HA 1 12 PHE HB2 4.000 . 5.000 2.587 2.264 3.095 . 0 0 "[ . 1 . 2]" 1
74 1 9 GLU HA 1 12 PHE HB3 4.000 . 5.500 3.300 2.943 3.777 . 0 0 "[ . 1 . 2]" 1
75 1 9 GLU HA 1 13 SER H 4.000 . 5.000 4.633 4.392 4.955 . 0 0 "[ . 1 . 2]" 1
76 1 9 GLU QG 1 10 LYS H 4.000 . 6.000 4.424 3.969 4.636 . 0 0 "[ . 1 . 2]" 1
77 1 10 LYS H 1 10 LYS HB2 4.000 . 5.000 2.238 2.088 2.585 . 0 0 "[ . 1 . 2]" 1
78 1 10 LYS H 1 10 LYS HB3 4.000 . 5.000 3.168 2.491 3.591 . 0 0 "[ . 1 . 2]" 1
79 1 10 LYS H 1 10 LYS QD 4.000 . 6.000 4.082 2.604 4.646 . 0 0 "[ . 1 . 2]" 1
80 1 10 LYS H 1 10 LYS QG 4.000 . 6.000 3.474 2.502 4.032 . 0 0 "[ . 1 . 2]" 1
81 1 10 LYS H 1 11 LEU H 4.000 . 5.000 2.535 2.474 2.660 . 0 0 "[ . 1 . 2]" 1
82 1 10 LYS HA 1 11 LEU H 4.000 . 5.000 3.523 3.491 3.555 . 0 0 "[ . 1 . 2]" 1
83 1 10 LYS HA 1 12 PHE H 4.000 . 5.500 3.850 3.771 3.942 . 0 0 "[ . 1 . 2]" 1
84 1 10 LYS HA 1 13 SER H 3.000 . 3.300 3.327 3.306 3.351 0.051 6 0 "[ . 1 . 2]" 1
85 1 10 LYS QG 1 11 LEU H 4.000 . 6.000 4.278 3.721 4.518 . 0 0 "[ . 1 . 2]" 1
86 1 11 LEU H 1 11 LEU QB 3.000 . 4.300 2.193 2.058 2.535 . 0 0 "[ . 1 . 2]" 1
87 1 11 LEU H 1 11 LEU QD 4.000 . 6.000 3.148 2.437 3.724 . 0 0 "[ . 1 . 2]" 1
88 1 11 LEU H 1 11 LEU HG 4.000 . 5.000 3.790 2.156 4.570 . 0 0 "[ . 1 . 2]" 1
89 1 11 LEU H 1 12 PHE H 3.000 . 3.800 2.492 2.470 2.517 . 0 0 "[ . 1 . 2]" 1
90 1 11 LEU HA 1 12 PHE H 4.000 . 5.000 3.401 3.387 3.413 . 0 0 "[ . 1 . 2]" 1
91 1 11 LEU HA 1 14 LYS H 3.000 . 3.300 3.331 3.317 3.349 0.049 9 0 "[ . 1 . 2]" 1
92 1 12 PHE H 1 12 PHE HB2 2.500 . 3.200 2.279 2.130 2.615 . 0 0 "[ . 1 . 2]" 1
93 1 12 PHE H 1 12 PHE HB3 2.500 . 3.200 2.926 2.498 3.186 . 0 0 "[ . 1 . 2]" 1
94 1 12 PHE H 1 13 SER H 3.000 . 3.800 2.407 2.362 2.476 . 0 0 "[ . 1 . 2]" 1
95 1 12 PHE HA 1 13 SER H 4.000 . 5.000 3.498 3.479 3.526 . 0 0 "[ . 1 . 2]" 1
96 1 12 PHE HA 1 14 LYS H 4.000 . 5.500 4.053 3.984 4.118 . 0 0 "[ . 1 . 2]" 1
97 1 12 PHE HA 1 15 ILE H 3.000 . 3.300 3.324 3.312 3.338 0.038 1 0 "[ . 1 . 2]" 1
98 1 12 PHE HA 1 15 ILE HG12 4.000 . 5.000 4.000 2.512 4.497 . 0 0 "[ . 1 . 2]" 1
99 1 12 PHE HA 1 15 ILE MG 4.000 . 6.000 4.454 4.345 4.632 . 0 0 "[ . 1 . 2]" 1
100 1 12 PHE HB2 1 13 SER H 4.000 . 5.000 3.611 3.370 3.952 . 0 0 "[ . 1 . 2]" 1
101 1 12 PHE HB3 1 13 SER H 4.000 . 5.000 2.917 2.737 3.122 . 0 0 "[ . 1 . 2]" 1
102 1 13 SER H 1 14 LYS H 3.000 . 3.300 2.542 2.497 2.580 . 0 0 "[ . 1 . 2]" 1
103 1 13 SER HA 1 14 LYS H 3.000 . 3.800 3.497 3.484 3.514 . 0 0 "[ . 1 . 2]" 1
104 1 13 SER HA 1 16 TRP H 3.000 . 3.300 3.317 3.285 3.332 0.032 11 0 "[ . 1 . 2]" 1
105 1 14 LYS H 1 14 LYS HB2 4.000 . 5.000 2.261 2.068 2.519 . 0 0 "[ . 1 . 2]" 1
106 1 14 LYS H 1 14 LYS HB3 4.000 . 5.000 3.085 2.565 3.595 . 0 0 "[ . 1 . 2]" 1
107 1 14 LYS H 1 14 LYS QD 4.000 . 6.000 4.095 2.086 4.790 . 0 0 "[ . 1 . 2]" 1
108 1 14 LYS H 1 14 LYS QG 4.000 . 6.000 3.549 2.322 4.030 . 0 0 "[ . 1 . 2]" 1
109 1 14 LYS H 1 15 ILE H 3.000 . 3.300 2.572 2.544 2.653 . 0 0 "[ . 1 . 2]" 1
110 1 14 LYS HA 1 15 ILE H 3.000 . 3.800 3.509 3.486 3.543 . 0 0 "[ . 1 . 2]" 1
111 1 14 LYS HA 1 17 ASN H 3.000 . 3.300 3.324 3.304 3.341 0.041 15 0 "[ . 1 . 2]" 1
112 1 14 LYS HA 1 17 ASN QB 4.000 . 6.000 2.537 2.275 2.874 . 0 0 "[ . 1 . 2]" 1
113 1 15 ILE H 1 15 ILE HB 3.000 . 3.300 2.627 2.616 2.638 . 0 0 "[ . 1 . 2]" 1
114 1 15 ILE H 1 15 ILE MD 3.000 . 4.300 3.536 3.325 3.588 . 0 0 "[ . 1 . 2]" 1
115 1 15 ILE H 1 15 ILE HG12 3.000 . 3.300 3.066 1.898 3.295 . 0 0 "[ . 1 . 2]" 1
116 1 15 ILE H 1 15 ILE HG13 3.000 . 3.300 2.116 1.972 3.336 0.036 12 0 "[ . 1 . 2]" 1
117 1 15 ILE H 1 15 ILE MG 3.000 . 4.300 3.770 3.762 3.774 . 0 0 "[ . 1 . 2]" 1
118 1 15 ILE H 1 16 TRP H 3.000 . 3.300 2.571 2.525 2.623 . 0 0 "[ . 1 . 2]" 1
119 1 15 ILE HA 1 16 TRP H 4.000 . 5.000 3.505 3.480 3.536 . 0 0 "[ . 1 . 2]" 1
120 1 15 ILE HA 1 18 ASP H 3.000 . 3.300 3.325 3.314 3.345 0.045 7 0 "[ . 1 . 2]" 1
121 1 15 ILE HA 1 18 ASP HB3 4.000 . 5.500 4.235 3.555 4.833 . 0 0 "[ . 1 . 2]" 1
122 1 16 TRP H 1 17 ASN H 3.000 . 3.300 2.468 2.425 2.526 . 0 0 "[ . 1 . 2]" 1
123 1 16 TRP HA 1 17 ASN H 4.000 . 5.000 3.381 3.363 3.398 . 0 0 "[ . 1 . 2]" 1
124 1 16 TRP HA 1 19 LYS H 3.000 . 3.300 3.313 3.303 3.323 0.023 2 0 "[ . 1 . 2]" 1
125 1 16 TRP HA 1 19 LYS HB3 4.000 . 5.500 3.390 2.676 4.176 . 0 0 "[ . 1 . 2]" 1
126 1 16 TRP HB3 1 17 ASN H 4.000 . 5.000 3.517 3.189 4.089 . 0 0 "[ . 1 . 2]" 1
127 1 17 ASN H 1 17 ASN QB 2.500 . 3.700 2.215 2.115 2.332 . 0 0 "[ . 1 . 2]" 1
128 1 17 ASN H 1 18 ASP H 4.000 . 5.000 2.331 2.282 2.396 . 0 0 "[ . 1 . 2]" 1
129 1 17 ASN HA 1 18 ASP H 4.000 . 5.000 3.492 3.483 3.523 . 0 0 "[ . 1 . 2]" 1
130 1 18 ASP H 1 18 ASP HB2 4.000 . 5.000 2.434 2.180 3.634 . 0 0 "[ . 1 . 2]" 1
131 1 18 ASP H 1 18 ASP HB3 4.000 . 5.000 3.251 2.756 3.616 . 0 0 "[ . 1 . 2]" 1
132 1 18 ASP H 1 19 LYS H 3.000 . 3.300 2.345 2.316 2.442 . 0 0 "[ . 1 . 2]" 1
133 1 18 ASP HA 1 19 LYS H 4.000 . 5.000 3.481 3.453 3.490 . 0 0 "[ . 1 . 2]" 1
stop_
save_
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