NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
498633 |
2kwt   |
16886 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2kwt
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 185
_Distance_constraint_stats_list.Viol_count 380
_Distance_constraint_stats_list.Viol_total 1789.250
_Distance_constraint_stats_list.Viol_max 0.496
_Distance_constraint_stats_list.Viol_rms 0.0400
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0075
_Distance_constraint_stats_list.Viol_average_violations_only 0.1308
_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 1 LYS 0.000 0.000 . 0 "[ . 1 . 2 . 3 . ]"
1 2 LEU 1.036 0.244 22 0 "[ . 1 . 2 . 3 . ]"
1 3 PHE 2.247 0.254 7 0 "[ . 1 . 2 . 3 . ]"
1 4 LEU 7.514 0.461 7 0 "[ . 1 . 2 . 3 . ]"
1 5 ALA 12.474 0.461 7 0 "[ . 1 . 2 . 3 . ]"
1 6 ARG 4.582 0.440 30 0 "[ . 1 . 2 . 3 . ]"
1 7 LEU 0.851 0.440 30 0 "[ . 1 . 2 . 3 . ]"
1 8 ILE 14.297 0.471 35 0 "[ . 1 . 2 . 3 . ]"
1 9 TRP 6.972 0.471 35 0 "[ . 1 . 2 . 3 . ]"
1 10 TRP 0.599 0.155 30 0 "[ . 1 . 2 . 3 . ]"
1 11 LEU 0.180 0.061 21 0 "[ . 1 . 2 . 3 . ]"
1 12 GLN 2.158 0.278 17 0 "[ . 1 . 2 . 3 . ]"
1 13 TYR 0.791 0.155 30 0 "[ . 1 . 2 . 3 . ]"
1 14 PHE 0.251 0.088 28 0 "[ . 1 . 2 . 3 . ]"
1 15 ILE 1.146 0.173 19 0 "[ . 1 . 2 . 3 . ]"
1 16 THR 0.416 0.104 23 0 "[ . 1 . 2 . 3 . ]"
1 17 ARG 0.254 0.088 28 0 "[ . 1 . 2 . 3 . ]"
1 18 ALA 1.478 0.207 11 0 "[ . 1 . 2 . 3 . ]"
1 19 GLU 0.242 0.075 33 0 "[ . 1 . 2 . 3 . ]"
1 20 ALA 0.676 0.262 3 0 "[ . 1 . 2 . 3 . ]"
1 21 HIS 1.366 0.207 11 0 "[ . 1 . 2 . 3 . ]"
1 22 LEU 1.169 0.235 35 0 "[ . 1 . 2 . 3 . ]"
1 23 GLN 5.593 0.473 2 0 "[ . 1 . 2 . 3 . ]"
1 24 VAL 10.795 0.496 2 0 "[ . 1 . 2 . 3 . ]"
1 25 TRP 7.433 0.496 2 0 "[ . 1 . 2 . 3 . ]"
1 26 ILE 3.392 0.471 10 0 "[ . 1 . 2 . 3 . ]"
1 27 PRO 4.404 0.471 10 0 "[ . 1 . 2 . 3 . ]"
1 28 PRO 3.015 0.255 11 0 "[ . 1 . 2 . 3 . ]"
1 29 LEU 2.129 0.175 7 0 "[ . 1 . 2 . 3 . ]"
1 30 ASN 1.667 0.175 7 0 "[ . 1 . 2 . 3 . ]"
1 31 VAL 0.275 0.112 28 0 "[ . 1 . 2 . 3 . ]"
1 32 ARG 0.000 0.000 . 0 "[ . 1 . 2 . 3 . ]"
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 1 LYS HA 1 2 LEU H 2.800 . 3.050 2.393 2.210 2.968 . 0 0 "[ . 1 . 2 . 3 . ]" 1
2 1 1 LYS QB 1 2 LEU H 3.900 . 5.300 3.378 2.269 4.094 . 0 0 "[ . 1 . 2 . 3 . ]" 1
3 1 2 LEU H 1 3 PHE H 3.900 . 4.300 3.764 2.577 4.544 0.244 22 0 "[ . 1 . 2 . 3 . ]" 1
4 1 2 LEU HA 1 3 PHE H 2.800 . 3.050 2.456 2.171 2.961 . 0 0 "[ . 1 . 2 . 3 . ]" 1
5 1 2 LEU HA 1 5 ALA MB 5.000 . 6.500 5.062 4.252 5.468 . 0 0 "[ . 1 . 2 . 3 . ]" 1
6 1 2 LEU QB 1 3 PHE H 3.900 . 5.300 3.510 1.966 4.034 . 0 0 "[ . 1 . 2 . 3 . ]" 1
7 1 2 LEU QD 1 3 PHE H 5.000 . 7.900 3.654 2.098 4.539 . 0 0 "[ . 1 . 2 . 3 . ]" 1
8 1 3 PHE H 1 4 LEU H 3.900 . 4.300 3.189 2.072 4.433 0.133 14 0 "[ . 1 . 2 . 3 . ]" 1
9 1 3 PHE HA 1 4 LEU H 5.000 . 5.500 3.239 2.183 3.614 . 0 0 "[ . 1 . 2 . 3 . ]" 1
10 1 3 PHE HB2 1 4 LEU H 3.900 . 4.300 3.381 2.167 4.464 0.164 7 0 "[ . 1 . 2 . 3 . ]" 1
11 1 3 PHE HB3 1 4 LEU H 3.900 . 4.300 3.087 2.072 4.554 0.254 7 0 "[ . 1 . 2 . 3 . ]" 1
12 1 4 LEU HA 1 5 ALA H 2.800 . 3.050 2.970 2.480 3.511 0.461 7 0 "[ . 1 . 2 . 3 . ]" 1
13 1 4 LEU HA 1 7 LEU QB 3.900 . 5.300 4.185 2.065 5.013 . 0 0 "[ . 1 . 2 . 3 . ]" 1
14 1 4 LEU HA 1 8 ILE H 5.000 . 5.500 4.897 3.866 5.779 0.279 17 0 "[ . 1 . 2 . 3 . ]" 1
15 1 4 LEU HB2 1 5 ALA H 2.800 . 3.050 2.793 1.980 3.349 0.299 9 0 "[ . 1 . 2 . 3 . ]" 1
16 1 4 LEU HB3 1 5 ALA H 2.800 . 3.050 2.077 1.805 3.353 0.303 11 0 "[ . 1 . 2 . 3 . ]" 1
17 1 4 LEU QD 1 5 ALA H 5.000 . 7.900 3.417 2.899 3.869 . 0 0 "[ . 1 . 2 . 3 . ]" 1
18 1 5 ALA HA 1 7 LEU H 5.000 . 5.500 4.699 3.813 5.404 . 0 0 "[ . 1 . 2 . 3 . ]" 1
19 1 5 ALA HA 1 8 ILE H 3.900 . 4.300 4.264 3.442 4.585 0.285 35 0 "[ . 1 . 2 . 3 . ]" 1
20 1 5 ALA HA 1 8 ILE HB 3.900 . 4.300 3.845 2.636 4.574 0.274 17 0 "[ . 1 . 2 . 3 . ]" 1
21 1 5 ALA HA 1 8 ILE MD 5.000 . 6.500 3.446 1.847 4.984 . 0 0 "[ . 1 . 2 . 3 . ]" 1
22 1 5 ALA HA 1 8 ILE MG 5.000 . 6.500 4.720 1.767 5.544 0.033 19 0 "[ . 1 . 2 . 3 . ]" 1
23 1 5 ALA HA 1 9 TRP H 5.000 . 5.500 4.897 2.757 5.798 0.298 2 0 "[ . 1 . 2 . 3 . ]" 1
24 1 6 ARG H 1 7 LEU H 2.800 . 3.050 2.619 2.187 3.490 0.440 30 0 "[ . 1 . 2 . 3 . ]" 1
25 1 6 ARG H 1 8 ILE H 5.000 . 5.500 3.664 2.399 4.493 . 0 0 "[ . 1 . 2 . 3 . ]" 1
26 1 6 ARG HA 1 7 LEU H 3.900 . 4.300 3.357 2.844 3.601 . 0 0 "[ . 1 . 2 . 3 . ]" 1
27 1 6 ARG HA 1 8 ILE H 3.900 . 4.300 4.353 3.736 4.550 0.250 34 0 "[ . 1 . 2 . 3 . ]" 1
28 1 6 ARG QB 1 7 LEU H 2.800 . 4.050 2.872 2.081 3.823 . 0 0 "[ . 1 . 2 . 3 . ]" 1
29 1 7 LEU H 1 8 ILE H 3.900 . 4.300 2.647 2.081 3.014 . 0 0 "[ . 1 . 2 . 3 . ]" 1
30 1 7 LEU H 1 9 TRP H 5.000 . 5.500 4.549 4.017 5.308 . 0 0 "[ . 1 . 2 . 3 . ]" 1
31 1 7 LEU HA 1 8 ILE H 5.000 . 5.500 3.344 2.925 3.577 . 0 0 "[ . 1 . 2 . 3 . ]" 1
32 1 7 LEU HA 1 9 TRP H 5.000 . 5.500 4.431 3.747 5.574 0.074 21 0 "[ . 1 . 2 . 3 . ]" 1
33 1 7 LEU HA 1 10 TRP H 5.000 . 5.500 3.584 3.152 4.990 . 0 0 "[ . 1 . 2 . 3 . ]" 1
34 1 7 LEU HA 1 10 TRP QB 2.800 . 4.050 2.905 2.203 3.842 . 0 0 "[ . 1 . 2 . 3 . ]" 1
35 1 7 LEU HA 1 11 LEU H 5.000 . 5.500 4.287 3.422 4.972 . 0 0 "[ . 1 . 2 . 3 . ]" 1
36 1 8 ILE H 1 10 TRP H 5.000 . 5.500 4.088 3.172 4.440 . 0 0 "[ . 1 . 2 . 3 . ]" 1
37 1 8 ILE HA 1 9 TRP H 3.900 . 4.300 3.578 3.550 3.598 . 0 0 "[ . 1 . 2 . 3 . ]" 1
38 1 8 ILE HA 1 10 TRP H 5.000 . 5.500 4.515 4.123 4.872 . 0 0 "[ . 1 . 2 . 3 . ]" 1
39 1 8 ILE HA 1 11 LEU H 5.000 . 5.500 3.596 3.325 3.903 . 0 0 "[ . 1 . 2 . 3 . ]" 1
40 1 8 ILE HA 1 11 LEU HB2 2.800 . 3.050 2.740 2.050 3.111 0.061 21 0 "[ . 1 . 2 . 3 . ]" 1
41 1 8 ILE HA 1 11 LEU QD 5.000 . 7.900 3.386 1.805 4.489 . 0 0 "[ . 1 . 2 . 3 . ]" 1
42 1 8 ILE HA 1 12 GLN H 5.000 . 5.500 3.985 3.151 4.496 . 0 0 "[ . 1 . 2 . 3 . ]" 1
43 1 8 ILE HB 1 9 TRP H 2.800 . 3.050 2.525 2.125 3.206 0.156 19 0 "[ . 1 . 2 . 3 . ]" 1
44 1 8 ILE MD 1 9 TRP H 5.000 . 6.500 4.256 2.736 4.600 . 0 0 "[ . 1 . 2 . 3 . ]" 1
45 1 8 ILE HG12 1 9 TRP H 5.000 . 5.500 4.863 3.627 5.214 . 0 0 "[ . 1 . 2 . 3 . ]" 1
46 1 8 ILE HG13 1 9 TRP H 3.900 . 4.300 4.352 1.931 4.771 0.471 35 0 "[ . 1 . 2 . 3 . ]" 1
47 1 8 ILE MG 1 9 TRP H 3.900 . 5.300 3.164 2.214 4.045 . 0 0 "[ . 1 . 2 . 3 . ]" 1
48 1 8 ILE MG 1 12 GLN HG3 5.000 . 6.500 4.920 3.933 5.393 . 0 0 "[ . 1 . 2 . 3 . ]" 1
49 1 9 TRP H 1 10 TRP H 2.800 . 3.050 2.792 2.604 2.995 . 0 0 "[ . 1 . 2 . 3 . ]" 1
50 1 9 TRP HA 1 10 TRP H 5.000 . 5.500 3.580 3.552 3.614 . 0 0 "[ . 1 . 2 . 3 . ]" 1
51 1 9 TRP HA 1 12 GLN H 5.000 . 5.500 3.589 3.303 4.474 . 0 0 "[ . 1 . 2 . 3 . ]" 1
52 1 9 TRP HA 1 12 GLN HB2 3.900 . 4.300 3.288 2.479 4.578 0.278 17 0 "[ . 1 . 2 . 3 . ]" 1
53 1 9 TRP HA 1 12 GLN HB3 3.900 . 4.300 3.003 2.218 3.990 . 0 0 "[ . 1 . 2 . 3 . ]" 1
54 1 9 TRP HA 1 12 GLN HG3 5.000 . 5.500 4.845 2.065 5.671 0.171 27 0 "[ . 1 . 2 . 3 . ]" 1
55 1 9 TRP HA 1 13 TYR H 5.000 . 5.500 4.192 3.689 4.906 . 0 0 "[ . 1 . 2 . 3 . ]" 1
56 1 9 TRP HB3 1 10 TRP H 5.000 . 5.500 2.922 2.283 4.105 . 0 0 "[ . 1 . 2 . 3 . ]" 1
57 1 10 TRP H 1 11 LEU H 3.900 . 4.300 2.712 2.376 2.882 . 0 0 "[ . 1 . 2 . 3 . ]" 1
58 1 10 TRP HA 1 11 LEU H 5.000 . 5.500 3.577 3.470 3.608 . 0 0 "[ . 1 . 2 . 3 . ]" 1
59 1 10 TRP HA 1 12 GLN H 5.000 . 5.500 4.566 4.341 5.088 . 0 0 "[ . 1 . 2 . 3 . ]" 1
60 1 10 TRP HA 1 13 TYR H 5.000 . 5.500 3.672 3.340 4.306 . 0 0 "[ . 1 . 2 . 3 . ]" 1
61 1 10 TRP HA 1 13 TYR HB2 5.000 . 5.500 3.042 2.507 4.097 . 0 0 "[ . 1 . 2 . 3 . ]" 1
62 1 10 TRP HA 1 13 TYR HB3 3.900 . 4.300 3.805 2.845 4.455 0.155 30 0 "[ . 1 . 2 . 3 . ]" 1
63 1 10 TRP QB 1 11 LEU H 3.900 . 5.300 2.535 2.176 3.169 . 0 0 "[ . 1 . 2 . 3 . ]" 1
64 1 10 TRP HE3 1 11 LEU QD 5.000 . 7.900 5.038 2.058 6.075 . 0 0 "[ . 1 . 2 . 3 . ]" 1
65 1 10 TRP HE3 1 13 TYR HB2 5.000 . 5.500 4.266 2.815 5.521 0.021 36 0 "[ . 1 . 2 . 3 . ]" 1
66 1 10 TRP HE3 1 13 TYR HB3 5.000 . 5.500 4.197 2.598 5.654 0.154 20 0 "[ . 1 . 2 . 3 . ]" 1
67 1 10 TRP HE3 1 13 TYR QD 5.000 . 7.500 5.058 3.098 6.988 . 0 0 "[ . 1 . 2 . 3 . ]" 1
68 1 11 LEU H 1 12 GLN H 3.900 . 4.300 2.681 2.325 2.899 . 0 0 "[ . 1 . 2 . 3 . ]" 1
69 1 11 LEU H 1 13 TYR H 5.000 . 5.500 4.214 3.817 4.632 . 0 0 "[ . 1 . 2 . 3 . ]" 1
70 1 11 LEU HA 1 12 GLN H 5.000 . 5.500 3.577 3.540 3.604 . 0 0 "[ . 1 . 2 . 3 . ]" 1
71 1 11 LEU HA 1 13 TYR H 5.000 . 5.500 4.430 4.134 4.873 . 0 0 "[ . 1 . 2 . 3 . ]" 1
72 1 11 LEU HA 1 14 PHE H 5.000 . 5.500 3.485 3.225 3.805 . 0 0 "[ . 1 . 2 . 3 . ]" 1
73 1 11 LEU HA 1 14 PHE HB2 5.000 . 5.500 3.174 2.268 4.012 . 0 0 "[ . 1 . 2 . 3 . ]" 1
74 1 11 LEU HA 1 14 PHE HB3 3.900 . 4.300 3.316 2.554 4.322 0.022 35 0 "[ . 1 . 2 . 3 . ]" 1
75 1 11 LEU HA 1 15 ILE H 5.000 . 5.500 4.216 3.760 4.565 . 0 0 "[ . 1 . 2 . 3 . ]" 1
76 1 11 LEU HB2 1 12 GLN H 3.900 . 4.300 2.860 2.445 3.355 . 0 0 "[ . 1 . 2 . 3 . ]" 1
77 1 11 LEU HB3 1 12 GLN H 3.900 . 4.300 3.173 2.466 3.558 . 0 0 "[ . 1 . 2 . 3 . ]" 1
78 1 11 LEU QD 1 12 GLN H 5.000 . 7.900 3.973 3.724 4.171 . 0 0 "[ . 1 . 2 . 3 . ]" 1
79 1 12 GLN H 1 13 TYR H 3.900 . 4.300 2.752 2.616 2.949 . 0 0 "[ . 1 . 2 . 3 . ]" 1
80 1 12 GLN H 1 14 PHE H 5.000 . 5.500 4.200 3.966 4.551 . 0 0 "[ . 1 . 2 . 3 . ]" 1
81 1 12 GLN HA 1 13 TYR H 3.900 . 4.300 3.572 3.538 3.607 . 0 0 "[ . 1 . 2 . 3 . ]" 1
82 1 12 GLN HA 1 15 ILE HB 2.800 . 3.050 2.784 1.931 3.223 0.173 19 0 "[ . 1 . 2 . 3 . ]" 1
83 1 12 GLN HA 1 15 ILE MG 5.000 . 6.500 3.435 1.797 4.310 0.003 17 0 "[ . 1 . 2 . 3 . ]" 1
84 1 12 GLN QB 1 13 TYR H 3.900 . 5.300 2.591 2.277 3.610 . 0 0 "[ . 1 . 2 . 3 . ]" 1
85 1 12 GLN HG2 1 13 TYR QD 5.000 . 7.500 5.506 4.138 6.671 . 0 0 "[ . 1 . 2 . 3 . ]" 1
86 1 12 GLN HG3 1 13 TYR H 5.000 . 5.500 4.481 2.044 5.151 . 0 0 "[ . 1 . 2 . 3 . ]" 1
87 1 12 GLN HG3 1 13 TYR QD 5.000 . 7.500 5.893 3.553 6.879 . 0 0 "[ . 1 . 2 . 3 . ]" 1
88 1 13 TYR H 1 14 PHE H 3.900 . 4.300 2.681 2.349 2.955 . 0 0 "[ . 1 . 2 . 3 . ]" 1
89 1 13 TYR H 1 15 ILE H 5.000 . 5.500 4.143 3.695 4.454 . 0 0 "[ . 1 . 2 . 3 . ]" 1
90 1 13 TYR HA 1 14 PHE H 5.000 . 5.500 3.562 3.513 3.590 . 0 0 "[ . 1 . 2 . 3 . ]" 1
91 1 13 TYR HA 1 15 ILE H 5.000 . 5.500 4.496 4.062 4.810 . 0 0 "[ . 1 . 2 . 3 . ]" 1
92 1 13 TYR HA 1 16 THR H 5.000 . 5.500 3.822 3.313 4.488 . 0 0 "[ . 1 . 2 . 3 . ]" 1
93 1 13 TYR HA 1 16 THR HB 3.900 . 4.300 3.594 2.351 4.404 0.104 23 0 "[ . 1 . 2 . 3 . ]" 1
94 1 13 TYR HA 1 16 THR MG 5.000 . 6.500 4.253 2.247 5.402 . 0 0 "[ . 1 . 2 . 3 . ]" 1
95 1 13 TYR HB2 1 14 PHE H 5.000 . 5.500 3.271 2.632 3.919 . 0 0 "[ . 1 . 2 . 3 . ]" 1
96 1 13 TYR HB3 1 14 PHE H 3.900 . 4.300 2.893 2.337 3.704 . 0 0 "[ . 1 . 2 . 3 . ]" 1
97 1 14 PHE H 1 15 ILE H 3.900 . 4.300 2.603 2.213 2.804 . 0 0 "[ . 1 . 2 . 3 . ]" 1
98 1 14 PHE HA 1 15 ILE H 3.900 . 4.300 3.570 3.515 3.592 . 0 0 "[ . 1 . 2 . 3 . ]" 1
99 1 14 PHE HA 1 17 ARG HB2 3.900 . 4.300 3.229 2.264 4.311 0.011 16 0 "[ . 1 . 2 . 3 . ]" 1
100 1 14 PHE HA 1 17 ARG HB3 3.900 . 4.300 3.540 2.428 4.388 0.088 28 0 "[ . 1 . 2 . 3 . ]" 1
101 1 14 PHE HB2 1 15 ILE H 5.000 . 5.500 3.543 2.680 4.105 . 0 0 "[ . 1 . 2 . 3 . ]" 1
102 1 14 PHE HB3 1 15 ILE H 3.900 . 4.300 2.836 2.346 3.555 . 0 0 "[ . 1 . 2 . 3 . ]" 1
103 1 15 ILE H 1 16 THR H 3.900 . 4.300 2.752 2.556 2.914 . 0 0 "[ . 1 . 2 . 3 . ]" 1
104 1 15 ILE HA 1 16 THR H 5.000 . 5.500 3.580 3.540 3.611 . 0 0 "[ . 1 . 2 . 3 . ]" 1
105 1 15 ILE HA 1 18 ALA H 5.000 . 5.500 3.409 3.105 3.862 . 0 0 "[ . 1 . 2 . 3 . ]" 1
106 1 15 ILE HA 1 18 ALA MB 2.800 . 4.050 2.428 1.973 3.182 . 0 0 "[ . 1 . 2 . 3 . ]" 1
107 1 15 ILE HA 1 19 GLU H 5.000 . 5.500 4.039 3.379 4.621 . 0 0 "[ . 1 . 2 . 3 . ]" 1
108 1 16 THR H 1 17 ARG H 3.900 . 4.300 2.747 2.508 3.443 . 0 0 "[ . 1 . 2 . 3 . ]" 1
109 1 16 THR H 1 18 ALA H 5.000 . 5.500 4.145 3.903 4.730 . 0 0 "[ . 1 . 2 . 3 . ]" 1
110 1 16 THR HA 1 19 GLU H 5.000 . 5.500 3.676 3.400 4.469 . 0 0 "[ . 1 . 2 . 3 . ]" 1
111 1 16 THR HA 1 19 GLU HB2 3.900 . 4.300 3.220 2.530 4.375 0.075 33 0 "[ . 1 . 2 . 3 . ]" 1
112 1 16 THR HA 1 19 GLU HB3 3.900 . 4.300 3.718 2.753 4.352 0.052 7 0 "[ . 1 . 2 . 3 . ]" 1
113 1 16 THR HB 1 17 ARG H 3.900 . 4.300 2.775 2.317 4.325 0.025 33 0 "[ . 1 . 2 . 3 . ]" 1
114 1 16 THR MG 1 17 ARG H 5.000 . 6.500 3.339 1.989 4.130 . 0 0 "[ . 1 . 2 . 3 . ]" 1
115 1 17 ARG H 1 18 ALA H 3.900 . 4.300 2.601 2.176 2.762 . 0 0 "[ . 1 . 2 . 3 . ]" 1
116 1 17 ARG HA 1 18 ALA H 3.900 . 4.300 3.573 3.563 3.600 . 0 0 "[ . 1 . 2 . 3 . ]" 1
117 1 17 ARG HA 1 20 ALA H 3.900 . 4.300 3.530 3.209 3.732 . 0 0 "[ . 1 . 2 . 3 . ]" 1
118 1 17 ARG HA 1 20 ALA MB 2.800 . 4.050 2.674 2.267 3.261 . 0 0 "[ . 1 . 2 . 3 . ]" 1
119 1 17 ARG HA 1 21 HIS H 5.000 . 5.500 4.455 3.507 5.254 . 0 0 "[ . 1 . 2 . 3 . ]" 1
120 1 17 ARG QB 1 18 ALA H 3.900 . 5.300 2.538 2.289 2.700 . 0 0 "[ . 1 . 2 . 3 . ]" 1
121 1 18 ALA H 1 19 GLU H 2.800 . 3.050 2.749 2.627 2.888 . 0 0 "[ . 1 . 2 . 3 . ]" 1
122 1 18 ALA HA 1 19 GLU H 3.900 . 4.300 3.579 3.491 3.610 . 0 0 "[ . 1 . 2 . 3 . ]" 1
123 1 18 ALA HA 1 20 ALA H 5.000 . 5.500 4.450 3.895 5.031 . 0 0 "[ . 1 . 2 . 3 . ]" 1
124 1 18 ALA HA 1 21 HIS H 3.900 . 4.300 3.669 3.301 4.399 0.099 24 0 "[ . 1 . 2 . 3 . ]" 1
125 1 18 ALA HA 1 21 HIS HB2 5.000 . 5.500 3.579 2.245 5.707 0.207 11 0 "[ . 1 . 2 . 3 . ]" 1
126 1 18 ALA HA 1 21 HIS HB3 5.000 . 5.500 4.407 3.636 5.119 . 0 0 "[ . 1 . 2 . 3 . ]" 1
127 1 18 ALA HA 1 22 LEU H 5.000 . 5.500 4.585 3.754 5.608 0.108 24 0 "[ . 1 . 2 . 3 . ]" 1
128 1 18 ALA MB 1 19 GLU H 2.800 . 4.050 2.492 2.320 2.989 . 0 0 "[ . 1 . 2 . 3 . ]" 1
129 1 19 GLU H 1 20 ALA H 3.900 . 4.300 2.670 2.100 2.816 . 0 0 "[ . 1 . 2 . 3 . ]" 1
130 1 19 GLU H 1 21 HIS H 5.000 . 5.500 4.254 3.673 4.803 . 0 0 "[ . 1 . 2 . 3 . ]" 1
131 1 19 GLU HA 1 20 ALA H 3.900 . 4.300 3.564 3.427 3.603 . 0 0 "[ . 1 . 2 . 3 . ]" 1
132 1 19 GLU HA 1 21 HIS H 5.000 . 5.500 4.411 3.901 5.083 . 0 0 "[ . 1 . 2 . 3 . ]" 1
133 1 19 GLU HA 1 22 LEU H 3.900 . 4.300 3.442 3.018 4.150 . 0 0 "[ . 1 . 2 . 3 . ]" 1
134 1 19 GLU HA 1 22 LEU HB2 3.900 . 4.300 2.899 1.870 4.334 0.034 24 0 "[ . 1 . 2 . 3 . ]" 1
135 1 19 GLU HA 1 22 LEU HB3 3.900 . 4.300 3.207 1.884 4.256 . 0 0 "[ . 1 . 2 . 3 . ]" 1
136 1 19 GLU HA 1 22 LEU QD 5.000 . 7.900 3.213 1.884 4.529 . 0 0 "[ . 1 . 2 . 3 . ]" 1
137 1 19 GLU HG2 1 22 LEU QD 3.900 . 6.700 4.019 2.683 4.932 . 0 0 "[ . 1 . 2 . 3 . ]" 1
138 1 19 GLU HG3 1 22 LEU QD 3.900 . 6.700 4.286 2.933 5.158 . 0 0 "[ . 1 . 2 . 3 . ]" 1
139 1 20 ALA HA 1 21 HIS H 3.900 . 4.300 3.573 3.492 3.620 . 0 0 "[ . 1 . 2 . 3 . ]" 1
140 1 20 ALA HA 1 23 GLN H 3.900 . 4.300 3.903 3.338 4.562 0.262 3 0 "[ . 1 . 2 . 3 . ]" 1
141 1 20 ALA HA 1 23 GLN QB 3.900 . 5.300 3.852 2.379 5.180 . 0 0 "[ . 1 . 2 . 3 . ]" 1
142 1 20 ALA HA 1 23 GLN QG 5.000 . 6.500 4.549 2.193 5.907 . 0 0 "[ . 1 . 2 . 3 . ]" 1
143 1 20 ALA MB 1 21 HIS H 2.800 . 4.050 2.513 2.158 2.959 . 0 0 "[ . 1 . 2 . 3 . ]" 1
144 1 20 ALA MB 1 21 HIS HD2 3.900 . 5.300 3.710 2.265 4.513 . 0 0 "[ . 1 . 2 . 3 . ]" 1
145 1 21 HIS H 1 22 LEU H 2.800 . 3.050 2.579 2.184 2.860 . 0 0 "[ . 1 . 2 . 3 . ]" 1
146 1 21 HIS HA 1 22 LEU H 5.000 . 5.500 3.500 3.254 3.597 . 0 0 "[ . 1 . 2 . 3 . ]" 1
147 1 21 HIS HA 1 24 VAL QG 5.000 . 7.900 4.071 1.772 5.943 0.028 22 0 "[ . 1 . 2 . 3 . ]" 1
148 1 21 HIS HB2 1 22 LEU H 5.000 . 5.500 3.288 2.577 4.596 . 0 0 "[ . 1 . 2 . 3 . ]" 1
149 1 21 HIS HB3 1 22 LEU H 5.000 . 5.500 3.708 3.062 4.399 . 0 0 "[ . 1 . 2 . 3 . ]" 1
150 1 22 LEU HA 1 25 TRP H 5.000 . 5.500 4.986 3.552 5.735 0.235 35 0 "[ . 1 . 2 . 3 . ]" 1
151 1 23 GLN H 1 24 VAL H 3.900 . 4.300 3.160 2.431 4.583 0.283 4 0 "[ . 1 . 2 . 3 . ]" 1
152 1 23 GLN HA 1 24 VAL H 2.800 . 3.050 2.947 2.271 3.523 0.473 2 0 "[ . 1 . 2 . 3 . ]" 1
153 1 23 GLN HA 1 26 ILE HB 5.000 . 5.500 5.029 3.318 5.813 0.313 35 0 "[ . 1 . 2 . 3 . ]" 1
154 1 23 GLN QG 1 24 VAL H 5.000 . 6.500 4.238 2.281 4.742 . 0 0 "[ . 1 . 2 . 3 . ]" 1
155 1 24 VAL H 1 25 TRP H 3.900 . 4.300 2.664 1.972 3.573 . 0 0 "[ . 1 . 2 . 3 . ]" 1
156 1 24 VAL HA 1 25 TRP H 2.800 . 3.050 3.054 2.390 3.546 0.496 2 0 "[ . 1 . 2 . 3 . ]" 1
157 1 24 VAL HA 1 26 ILE H 5.000 . 5.500 4.802 3.837 5.739 0.239 7 0 "[ . 1 . 2 . 3 . ]" 1
158 1 24 VAL HB 1 25 TRP H 3.900 . 4.300 4.071 2.137 4.491 0.191 35 0 "[ . 1 . 2 . 3 . ]" 1
159 1 24 VAL QG 1 25 TRP H 3.900 . 6.700 3.422 2.156 3.799 . 0 0 "[ . 1 . 2 . 3 . ]" 1
160 1 24 VAL QG 1 25 TRP HD1 5.000 . 7.900 4.350 2.050 5.946 . 0 0 "[ . 1 . 2 . 3 . ]" 1
161 1 25 TRP H 1 26 ILE H 5.000 . 5.500 2.975 1.992 4.472 . 0 0 "[ . 1 . 2 . 3 . ]" 1
162 1 25 TRP HB2 1 26 ILE H 5.000 . 5.500 4.134 2.571 4.704 . 0 0 "[ . 1 . 2 . 3 . ]" 1
163 1 26 ILE HA 1 27 PRO HD2 2.800 . 3.050 2.220 1.954 2.508 . 0 0 "[ . 1 . 2 . 3 . ]" 1
164 1 26 ILE HA 1 27 PRO HD3 3.900 . 4.300 2.376 1.971 3.322 . 0 0 "[ . 1 . 2 . 3 . ]" 1
165 1 26 ILE HA 1 27 PRO QG 5.000 . 6.500 3.895 3.805 4.118 . 0 0 "[ . 1 . 2 . 3 . ]" 1
166 1 26 ILE HB 1 27 PRO HD2 3.900 . 4.300 4.210 2.943 4.771 0.471 10 0 "[ . 1 . 2 . 3 . ]" 1
167 1 26 ILE HB 1 27 PRO HD3 5.000 . 5.500 4.763 4.063 5.146 . 0 0 "[ . 1 . 2 . 3 . ]" 1
168 1 26 ILE MG 1 27 PRO HD2 3.900 . 5.300 3.681 2.100 4.614 . 0 0 "[ . 1 . 2 . 3 . ]" 1
169 1 26 ILE MG 1 27 PRO HD3 5.000 . 6.500 4.270 3.305 4.818 . 0 0 "[ . 1 . 2 . 3 . ]" 1
170 1 27 PRO HA 1 28 PRO HD2 3.900 . 4.300 2.930 2.164 3.917 . 0 0 "[ . 1 . 2 . 3 . ]" 1
171 1 27 PRO HA 1 28 PRO HD3 3.900 . 4.300 2.948 1.999 4.312 0.012 35 0 "[ . 1 . 2 . 3 . ]" 1
172 1 27 PRO HB2 1 28 PRO HD2 3.900 . 4.300 3.519 2.367 4.083 . 0 0 "[ . 1 . 2 . 3 . ]" 1
173 1 27 PRO HB3 1 28 PRO HD2 3.900 . 4.300 3.928 3.022 4.555 0.255 11 0 "[ . 1 . 2 . 3 . ]" 1
174 1 28 PRO HA 1 29 LEU H 3.900 . 4.300 2.715 2.199 3.612 . 0 0 "[ . 1 . 2 . 3 . ]" 1
175 1 28 PRO QB 1 29 LEU H 3.900 . 5.300 3.000 1.809 3.968 . 0 0 "[ . 1 . 2 . 3 . ]" 1
176 1 28 PRO HD2 1 29 LEU H 5.000 . 5.500 4.677 2.529 5.623 0.123 2 0 "[ . 1 . 2 . 3 . ]" 1
177 1 28 PRO QG 1 29 LEU H 5.000 . 6.500 3.846 1.928 4.848 . 0 0 "[ . 1 . 2 . 3 . ]" 1
178 1 29 LEU H 1 30 ASN H 2.800 . 3.050 2.906 2.149 3.225 0.175 7 0 "[ . 1 . 2 . 3 . ]" 1
179 1 29 LEU HA 1 30 ASN H 2.800 . 3.050 2.837 2.490 3.170 0.120 32 0 "[ . 1 . 2 . 3 . ]" 1
180 1 29 LEU QB 1 30 ASN H 3.900 . 5.300 3.880 3.621 4.087 . 0 0 "[ . 1 . 2 . 3 . ]" 1
181 1 30 ASN H 1 31 VAL H 2.800 . 3.050 2.710 2.188 3.162 0.112 28 0 "[ . 1 . 2 . 3 . ]" 1
182 1 31 VAL H 1 32 ARG H 5.000 . 5.500 4.257 2.458 4.727 . 0 0 "[ . 1 . 2 . 3 . ]" 1
183 1 31 VAL HA 1 32 ARG H 2.800 . 3.050 2.343 2.185 2.912 . 0 0 "[ . 1 . 2 . 3 . ]" 1
184 1 31 VAL HB 1 32 ARG H 5.000 . 5.500 3.923 2.009 4.642 . 0 0 "[ . 1 . 2 . 3 . ]" 1
185 1 31 VAL QG 1 32 ARG H 3.900 . 6.700 2.876 2.036 3.740 . 0 0 "[ . 1 . 2 . 3 . ]" 1
stop_
save_
Contact the webmaster for help, if required. Thursday, May 23, 2024 6:54:56 AM GMT (wattos1)