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 |
|
|
391045 |
1p5k   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1p5k
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 127
_Distance_constraint_stats_list.Viol_count 303
_Distance_constraint_stats_list.Viol_total 259.743
_Distance_constraint_stats_list.Viol_max 0.154
_Distance_constraint_stats_list.Viol_rms 0.0201
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0051
_Distance_constraint_stats_list.Viol_average_violations_only 0.0429
_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 0.085 0.067 5 0 "[ . 1 . 2]"
1 3 LYS 3.898 0.124 5 0 "[ . 1 . 2]"
1 4 VAL 1.932 0.068 20 0 "[ . 1 . 2]"
1 5 PHE 9.329 0.154 16 0 "[ . 1 . 2]"
1 6 LYS 3.667 0.154 16 0 "[ . 1 . 2]"
1 7 ARG 1.830 0.043 18 0 "[ . 1 . 2]"
1 8 LEU 0.457 0.023 12 0 "[ . 1 . 2]"
1 9 GLU 2.159 0.070 16 0 "[ . 1 . 2]"
1 10 LYS 1.136 0.040 17 0 "[ . 1 . 2]"
1 11 SER 0.309 0.023 12 0 "[ . 1 . 2]"
1 12 PHE 0.488 0.022 9 0 "[ . 1 . 2]"
1 13 SER 0.080 0.021 12 0 "[ . 1 . 2]"
1 14 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 15 ILE 0.295 0.040 6 0 "[ . 1 . 2]"
1 16 GLN 0.080 0.021 12 0 "[ . 1 . 2]"
1 17 ASN 0.000 0.000 . 0 "[ . 1 . 2]"
1 18 ASP 0.002 0.002 12 0 "[ . 1 . 2]"
1 19 LYS 0.000 0.000 . 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 2.720 2.260 3.687 . 0 0 "[ . 1 . 2]" 1
2 1 2 LYS H 1 2 LYS HB3 3.000 . 3.300 2.936 2.683 3.263 . 0 0 "[ . 1 . 2]" 1
3 1 2 LYS H 1 2 LYS QD 4.000 . 6.000 4.244 2.971 4.781 . 0 0 "[ . 1 . 2]" 1
4 1 2 LYS H 1 2 LYS QG 4.000 . 6.000 3.502 1.960 4.109 . 0 0 "[ . 1 . 2]" 1
5 1 2 LYS H 1 3 LYS H 3.000 . 3.300 2.857 2.164 3.303 0.003 17 0 "[ . 1 . 2]" 1
6 1 2 LYS HA 1 3 LYS H 3.000 . 3.300 2.922 2.637 3.367 0.067 5 0 "[ . 1 . 2]" 1
7 1 3 LYS H 1 3 LYS HB2 4.000 . 5.000 3.074 2.333 3.916 . 0 0 "[ . 1 . 2]" 1
8 1 3 LYS H 1 3 LYS HB3 3.000 . 3.300 3.056 2.693 3.304 0.004 9 0 "[ . 1 . 2]" 1
9 1 3 LYS H 1 3 LYS QD 4.000 . 6.000 4.237 2.281 5.119 . 0 0 "[ . 1 . 2]" 1
10 1 3 LYS H 1 3 LYS QG 4.000 . 6.000 3.527 1.977 4.292 . 0 0 "[ . 1 . 2]" 1
11 1 3 LYS H 1 4 VAL H 4.000 . 5.000 2.245 1.900 2.694 . 0 0 "[ . 1 . 2]" 1
12 1 3 LYS HA 1 4 VAL H 3.000 . 3.300 3.123 3.084 3.190 . 0 0 "[ . 1 . 2]" 1
13 1 3 LYS HA 1 5 PHE HB2 3.000 . 3.300 3.374 3.371 3.378 0.078 6 0 "[ . 1 . 2]" 1
14 1 3 LYS HA 1 5 PHE HB3 3.000 . 3.300 3.416 3.413 3.424 0.124 5 0 "[ . 1 . 2]" 1
15 1 3 LYS HA 1 6 LYS H 4.000 . 5.000 4.058 3.976 4.132 . 0 0 "[ . 1 . 2]" 1
16 1 3 LYS HB2 1 4 VAL H 4.000 . 5.000 4.367 4.266 4.511 . 0 0 "[ . 1 . 2]" 1
17 1 3 LYS HB3 1 4 VAL H 4.000 . 5.000 4.112 3.793 4.622 . 0 0 "[ . 1 . 2]" 1
18 1 3 LYS QD 1 4 VAL H 4.000 . 6.500 5.147 3.180 5.878 . 0 0 "[ . 1 . 2]" 1
19 1 3 LYS QG 1 4 VAL H 4.000 . 6.500 4.257 3.281 4.680 . 0 0 "[ . 1 . 2]" 1
20 1 4 VAL H 1 4 VAL HB 2.500 . 3.200 2.651 2.574 2.735 . 0 0 "[ . 1 . 2]" 1
21 1 4 VAL H 1 4 VAL MG1 2.500 . 4.700 3.011 2.026 3.778 . 0 0 "[ . 1 . 2]" 1
22 1 4 VAL H 1 4 VAL MG2 2.500 . 4.700 2.819 1.941 3.781 . 0 0 "[ . 1 . 2]" 1
23 1 4 VAL H 1 5 PHE H 4.000 . 5.000 2.513 2.473 2.524 . 0 0 "[ . 1 . 2]" 1
24 1 4 VAL HA 1 5 PHE H 3.000 . 3.300 3.362 3.352 3.368 0.068 20 0 "[ . 1 . 2]" 1
25 1 4 VAL HA 1 7 ARG H 3.000 . 3.300 3.335 3.327 3.343 0.043 18 0 "[ . 1 . 2]" 1
26 1 4 VAL HB 1 5 PHE H 4.000 . 5.000 3.547 3.070 4.113 . 0 0 "[ . 1 . 2]" 1
27 1 4 VAL MG1 1 5 PHE H 3.000 . 4.800 3.249 2.256 3.982 . 0 0 "[ . 1 . 2]" 1
28 1 4 VAL MG1 1 7 ARG H 4.000 . 7.000 3.954 3.183 4.838 . 0 0 "[ . 1 . 2]" 1
29 1 4 VAL MG2 1 5 PHE H 3.000 . 4.800 3.843 3.762 3.929 . 0 0 "[ . 1 . 2]" 1
30 1 5 PHE H 1 5 PHE HB2 3.000 . 3.300 2.203 2.182 2.219 . 0 0 "[ . 1 . 2]" 1
31 1 5 PHE H 1 5 PHE HB3 3.000 . 3.300 2.773 2.753 2.789 . 0 0 "[ . 1 . 2]" 1
32 1 5 PHE H 1 6 LYS H 4.000 . 5.000 2.818 2.791 2.846 . 0 0 "[ . 1 . 2]" 1
33 1 5 PHE HA 1 6 LYS H 3.000 . 3.300 3.451 3.449 3.454 0.154 16 0 "[ . 1 . 2]" 1
34 1 5 PHE HA 1 7 ARG H 4.000 . 5.500 4.433 4.272 4.594 . 0 0 "[ . 1 . 2]" 1
35 1 5 PHE HA 1 8 LEU H 3.000 . 3.300 3.298 3.277 3.308 0.008 15 0 "[ . 1 . 2]" 1
36 1 5 PHE HA 1 8 LEU HB3 4.000 . 5.000 3.663 3.077 4.210 . 0 0 "[ . 1 . 2]" 1
37 1 5 PHE HB2 1 6 LYS H 4.000 . 5.000 3.779 3.756 3.805 . 0 0 "[ . 1 . 2]" 1
38 1 5 PHE HB3 1 6 LYS H 4.000 . 5.000 2.750 2.726 2.781 . 0 0 "[ . 1 . 2]" 1
39 1 5 PHE HB3 1 9 GLU H 4.000 . 5.000 5.061 5.047 5.070 0.070 16 0 "[ . 1 . 2]" 1
40 1 6 LYS H 1 6 LYS HB2 3.000 . 3.300 2.188 2.073 2.485 . 0 0 "[ . 1 . 2]" 1
41 1 6 LYS H 1 6 LYS HB3 3.000 . 3.300 3.034 2.578 3.303 0.003 4 0 "[ . 1 . 2]" 1
42 1 6 LYS H 1 6 LYS QD 4.000 . 6.000 4.201 2.875 4.669 . 0 0 "[ . 1 . 2]" 1
43 1 6 LYS H 1 6 LYS QG 4.000 . 6.000 3.721 3.357 4.047 . 0 0 "[ . 1 . 2]" 1
44 1 6 LYS H 1 7 ARG H 3.000 . 3.300 2.736 2.714 2.752 . 0 0 "[ . 1 . 2]" 1
45 1 6 LYS HA 1 7 ARG H 3.000 . 3.800 3.558 3.545 3.566 . 0 0 "[ . 1 . 2]" 1
46 1 6 LYS HA 1 9 GLU H 3.000 . 3.300 3.332 3.320 3.344 0.044 16 0 "[ . 1 . 2]" 1
47 1 6 LYS HA 1 9 GLU HB3 4.000 . 5.000 3.265 2.511 3.947 . 0 0 "[ . 1 . 2]" 1
48 1 6 LYS HA 1 9 GLU QG 4.000 . 6.000 4.005 3.199 4.638 . 0 0 "[ . 1 . 2]" 1
49 1 6 LYS QG 1 7 ARG H 4.000 . 6.000 4.162 3.590 4.460 . 0 0 "[ . 1 . 2]" 1
50 1 7 ARG H 1 7 ARG HB2 4.000 . 5.000 2.188 2.073 2.363 . 0 0 "[ . 1 . 2]" 1
51 1 7 ARG H 1 7 ARG HB3 4.000 . 5.000 3.448 3.196 3.575 . 0 0 "[ . 1 . 2]" 1
52 1 7 ARG H 1 7 ARG QG 3.000 . 4.300 3.231 2.617 3.928 . 0 0 "[ . 1 . 2]" 1
53 1 7 ARG H 1 8 LEU H 4.000 . 5.000 2.613 2.537 2.702 . 0 0 "[ . 1 . 2]" 1
54 1 7 ARG HA 1 8 LEU H 4.000 . 5.000 3.525 3.501 3.548 . 0 0 "[ . 1 . 2]" 1
55 1 7 ARG HA 1 10 LYS H 3.000 . 3.300 3.327 3.314 3.340 0.040 17 0 "[ . 1 . 2]" 1
56 1 7 ARG HA 1 10 LYS HB3 4.000 . 5.000 3.537 2.727 4.336 . 0 0 "[ . 1 . 2]" 1
57 1 7 ARG HB3 1 10 LYS H 4.000 . 5.000 5.030 5.021 5.039 0.039 9 0 "[ . 1 . 2]" 1
58 1 8 LEU H 1 8 LEU QB 3.000 . 4.300 2.163 2.043 2.432 . 0 0 "[ . 1 . 2]" 1
59 1 8 LEU H 1 8 LEU QD 4.000 . 6.000 2.955 2.031 3.446 . 0 0 "[ . 1 . 2]" 1
60 1 8 LEU H 1 8 LEU HG 4.000 . 5.000 3.386 2.296 4.198 . 0 0 "[ . 1 . 2]" 1
61 1 8 LEU H 1 9 GLU H 3.000 . 3.300 2.577 2.540 2.636 . 0 0 "[ . 1 . 2]" 1
62 1 8 LEU HA 1 9 GLU H 4.000 . 5.000 3.538 3.526 3.551 . 0 0 "[ . 1 . 2]" 1
63 1 8 LEU HA 1 11 SER H 3.000 . 3.300 3.315 3.305 3.323 0.023 12 0 "[ . 1 . 2]" 1
64 1 8 LEU QB 1 9 GLU H 4.000 . 6.000 2.627 2.536 2.726 . 0 0 "[ . 1 . 2]" 1
65 1 8 LEU HB3 1 12 PHE H 4.000 . 5.000 5.004 4.969 5.018 0.018 9 0 "[ . 1 . 2]" 1
66 1 8 LEU QD 1 9 GLU H 4.000 . 7.000 4.033 3.804 4.132 . 0 0 "[ . 1 . 2]" 1
67 1 8 LEU HG 1 9 GLU H 4.000 . 5.000 4.814 4.328 5.004 0.004 16 0 "[ . 1 . 2]" 1
68 1 9 GLU H 1 9 GLU HB2 4.000 . 5.000 2.180 2.074 2.429 . 0 0 "[ . 1 . 2]" 1
69 1 9 GLU H 1 9 GLU HB3 4.000 . 5.000 3.146 2.630 3.516 . 0 0 "[ . 1 . 2]" 1
70 1 9 GLU H 1 9 GLU QG 3.000 . 4.300 3.457 2.736 3.967 . 0 0 "[ . 1 . 2]" 1
71 1 9 GLU H 1 10 LYS H 3.000 . 3.300 2.590 2.552 2.624 . 0 0 "[ . 1 . 2]" 1
72 1 9 GLU HA 1 10 LYS H 4.000 . 5.000 3.481 3.474 3.486 . 0 0 "[ . 1 . 2]" 1
73 1 9 GLU HA 1 12 PHE H 3.000 . 3.300 3.316 3.309 3.322 0.022 9 0 "[ . 1 . 2]" 1
74 1 9 GLU HA 1 12 PHE HB2 4.000 . 5.000 2.770 2.338 3.387 . 0 0 "[ . 1 . 2]" 1
75 1 9 GLU HA 1 12 PHE HB3 4.000 . 5.000 3.068 2.630 3.459 . 0 0 "[ . 1 . 2]" 1
76 1 9 GLU QG 1 10 LYS H 4.000 . 6.000 4.451 4.058 4.665 . 0 0 "[ . 1 . 2]" 1
77 1 10 LYS H 1 10 LYS HB2 4.000 . 5.000 2.250 2.092 2.515 . 0 0 "[ . 1 . 2]" 1
78 1 10 LYS H 1 10 LYS HB3 4.000 . 5.000 3.071 2.550 3.590 . 0 0 "[ . 1 . 2]" 1
79 1 10 LYS H 1 10 LYS QD 4.000 . 6.000 4.174 3.062 4.692 . 0 0 "[ . 1 . 2]" 1
80 1 10 LYS H 1 10 LYS QG 4.000 . 6.000 3.572 2.510 4.018 . 0 0 "[ . 1 . 2]" 1
81 1 10 LYS H 1 11 SER H 4.000 . 5.000 2.558 2.491 2.616 . 0 0 "[ . 1 . 2]" 1
82 1 10 LYS HA 1 11 SER H 4.000 . 5.000 3.535 3.506 3.550 . 0 0 "[ . 1 . 2]" 1
83 1 10 LYS HA 1 12 PHE H 4.000 . 5.500 4.315 4.174 4.492 . 0 0 "[ . 1 . 2]" 1
84 1 10 LYS QG 1 11 SER H 4.000 . 6.000 4.206 3.705 4.440 . 0 0 "[ . 1 . 2]" 1
85 1 11 SER H 1 11 SER QB 3.000 . 4.300 2.332 2.132 2.864 . 0 0 "[ . 1 . 2]" 1
86 1 11 SER H 1 11 SER HG 4.000 . 5.000 3.633 2.117 4.473 . 0 0 "[ . 1 . 2]" 1
87 1 11 SER H 1 12 PHE H 3.000 . 3.300 2.530 2.512 2.576 . 0 0 "[ . 1 . 2]" 1
88 1 11 SER HA 1 12 PHE H 4.000 . 5.000 3.506 3.479 3.545 . 0 0 "[ . 1 . 2]" 1
89 1 12 PHE H 1 12 PHE HB2 2.500 . 3.200 2.225 2.072 2.469 . 0 0 "[ . 1 . 2]" 1
90 1 12 PHE H 1 12 PHE HB3 2.500 . 3.200 2.942 2.604 3.194 . 0 0 "[ . 1 . 2]" 1
91 1 12 PHE H 1 13 SER H 3.000 . 3.300 2.614 2.366 2.730 . 0 0 "[ . 1 . 2]" 1
92 1 12 PHE HA 1 13 SER H 4.000 . 5.000 3.469 3.194 3.547 . 0 0 "[ . 1 . 2]" 1
93 1 12 PHE HA 1 15 ILE H 3.000 . 3.300 3.281 3.153 3.316 0.016 9 0 "[ . 1 . 2]" 1
94 1 12 PHE HA 1 15 ILE HG12 4.000 . 5.000 4.025 2.800 4.885 . 0 0 "[ . 1 . 2]" 1
95 1 12 PHE HA 1 15 ILE MG 4.000 . 6.000 4.473 3.993 4.965 . 0 0 "[ . 1 . 2]" 1
96 1 12 PHE HA 1 16 GLN H 4.000 . 5.000 4.465 4.042 4.908 . 0 0 "[ . 1 . 2]" 1
97 1 12 PHE HB2 1 13 SER H 4.000 . 5.000 3.710 3.382 4.313 . 0 0 "[ . 1 . 2]" 1
98 1 12 PHE HB3 1 13 SER H 4.000 . 5.000 3.006 2.515 3.849 . 0 0 "[ . 1 . 2]" 1
99 1 13 SER H 1 14 LYS H 3.000 . 3.300 2.724 2.655 2.848 . 0 0 "[ . 1 . 2]" 1
100 1 13 SER HA 1 14 LYS H 3.000 . 3.800 3.516 3.483 3.565 . 0 0 "[ . 1 . 2]" 1
101 1 13 SER HA 1 16 GLN H 3.000 . 3.300 3.289 3.204 3.321 0.021 12 0 "[ . 1 . 2]" 1
102 1 13 SER HA 1 16 GLN QB 4.000 . 6.000 2.593 2.184 3.445 . 0 0 "[ . 1 . 2]" 1
103 1 14 LYS H 1 14 LYS HB2 4.000 . 5.000 2.327 2.063 3.587 . 0 0 "[ . 1 . 2]" 1
104 1 14 LYS H 1 14 LYS HB3 4.000 . 5.000 3.139 2.543 3.593 . 0 0 "[ . 1 . 2]" 1
105 1 14 LYS H 1 14 LYS QD 4.000 . 6.000 4.209 2.936 4.741 . 0 0 "[ . 1 . 2]" 1
106 1 14 LYS H 1 14 LYS QG 4.000 . 6.000 3.286 1.979 4.043 . 0 0 "[ . 1 . 2]" 1
107 1 14 LYS H 1 15 ILE H 3.000 . 3.300 2.602 2.505 2.711 . 0 0 "[ . 1 . 2]" 1
108 1 14 LYS HA 1 15 ILE H 3.000 . 3.800 3.503 3.444 3.544 . 0 0 "[ . 1 . 2]" 1
109 1 14 LYS HA 1 17 ASN QB 4.000 . 6.000 3.528 3.023 4.108 . 0 0 "[ . 1 . 2]" 1
110 1 15 ILE H 1 15 ILE HB 3.000 . 3.300 2.625 2.610 2.648 . 0 0 "[ . 1 . 2]" 1
111 1 15 ILE H 1 15 ILE MD 3.000 . 4.300 3.524 3.344 3.635 . 0 0 "[ . 1 . 2]" 1
112 1 15 ILE H 1 15 ILE HG12 3.000 . 3.300 2.881 1.919 3.303 0.003 15 0 "[ . 1 . 2]" 1
113 1 15 ILE H 1 15 ILE HG13 3.000 . 3.300 2.432 1.993 3.340 0.040 6 0 "[ . 1 . 2]" 1
114 1 15 ILE H 1 15 ILE MG 3.000 . 4.300 3.781 3.766 3.797 . 0 0 "[ . 1 . 2]" 1
115 1 15 ILE H 1 16 GLN H 3.000 . 3.300 2.432 2.334 2.548 . 0 0 "[ . 1 . 2]" 1
116 1 15 ILE HA 1 16 GLN H 4.000 . 5.000 3.489 3.451 3.536 . 0 0 "[ . 1 . 2]" 1
117 1 15 ILE HA 1 18 ASP H 3.000 . 3.300 3.213 3.001 3.302 0.002 12 0 "[ . 1 . 2]" 1
118 1 15 ILE HA 1 18 ASP HB3 4.000 . 6.000 3.921 2.524 4.730 . 0 0 "[ . 1 . 2]" 1
119 1 16 GLN H 1 17 ASN H 3.000 . 3.300 2.677 2.575 2.752 . 0 0 "[ . 1 . 2]" 1
120 1 16 GLN HA 1 17 ASN H 4.000 . 5.000 3.498 3.464 3.530 . 0 0 "[ . 1 . 2]" 1
121 1 17 ASN H 1 17 ASN QB 2.500 . 3.700 2.200 2.052 2.483 . 0 0 "[ . 1 . 2]" 1
122 1 17 ASN H 1 18 ASP H 4.000 . 5.000 2.489 2.223 2.711 . 0 0 "[ . 1 . 2]" 1
123 1 17 ASN HA 1 18 ASP H 4.000 . 5.000 3.518 3.487 3.567 . 0 0 "[ . 1 . 2]" 1
124 1 18 ASP H 1 18 ASP HB2 4.000 . 5.000 2.373 2.131 3.638 . 0 0 "[ . 1 . 2]" 1
125 1 18 ASP H 1 18 ASP HB3 4.000 . 5.000 3.220 2.605 3.571 . 0 0 "[ . 1 . 2]" 1
126 1 18 ASP H 1 19 LYS H 4.000 . 5.000 3.967 2.442 4.624 . 0 0 "[ . 1 . 2]" 1
127 1 18 ASP HA 1 19 LYS H 4.000 . 5.000 2.505 2.138 3.567 . 0 0 "[ . 1 . 2]" 1
stop_
save_
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