NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
514047 |
2lay   |
17540 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2lay
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 207
_Distance_constraint_stats_list.Viol_count 322
_Distance_constraint_stats_list.Viol_total 3307.619
_Distance_constraint_stats_list.Viol_max 4.345
_Distance_constraint_stats_list.Viol_rms 0.3326
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0399
_Distance_constraint_stats_list.Viol_average_violations_only 0.5136
_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 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
1 2 VAL 0.223 0.030 7 0 "[ . 1 . 2]"
1 3 PRO 0.223 0.030 7 0 "[ . 1 . 2]"
1 4 LEU 65.565 4.084 14 20 [*********-***+******]
1 5 PRO 4.653 0.302 16 0 "[ . 1 . 2]"
1 6 ALA 0.024 0.024 6 0 "[ . 1 . 2]"
1 7 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 8 TRP 0.782 0.039 1 0 "[ . 1 . 2]"
1 9 GLU 0.072 0.029 11 0 "[ . 1 . 2]"
1 10 MET 0.054 0.012 19 0 "[ . 1 . 2]"
1 11 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 12 LYS 0.005 0.002 20 0 "[ . 1 . 2]"
1 13 THR 0.131 0.015 6 0 "[ . 1 . 2]"
1 14 SER 0.075 0.015 6 0 "[ . 1 . 2]"
1 15 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 16 GLY 0.055 0.010 4 0 "[ . 1 . 2]"
1 17 GLN 0.061 0.010 4 0 "[ . 1 . 2]"
1 18 ARG 0.207 0.020 9 0 "[ . 1 . 2]"
1 19 TYR 0.231 0.020 9 0 "[ . 1 . 2]"
1 20 PHE 98.091 4.345 14 20 [*********-***+******]
1 21 LEU 0.398 0.023 13 0 "[ . 1 . 2]"
1 22 ASN 0.422 0.032 16 0 "[ . 1 . 2]"
1 23 HIS 0.073 0.017 16 0 "[ . 1 . 2]"
1 24 ILE 0.032 0.013 4 0 "[ . 1 . 2]"
1 25 ASP 0.058 0.013 4 0 "[ . 1 . 2]"
1 26 GLN 0.005 0.005 8 0 "[ . 1 . 2]"
1 27 THR 0.103 0.011 2 0 "[ . 1 . 2]"
1 28 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 29 THR 0.191 0.017 17 0 "[ . 1 . 2]"
1 30 TRP 0.232 0.017 17 0 "[ . 1 . 2]"
1 31 GLN 0.000 0.000 . 0 "[ . 1 . 2]"
1 32 ASP 0.005 0.005 12 0 "[ . 1 . 2]"
2 2 THR 0.003 0.003 5 0 "[ . 1 . 2]"
2 3 TYR 158.789 4.345 14 20 [*********-***+******]
2 4 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
2 5 HIS 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 1 ASP HA 1 2 VAL H 4.235 2.131 6.339 3.424 3.332 3.571 . 0 0 "[ . 1 . 2]" 1
2 1 1 ASP HB2 1 2 VAL H 4.703 2.239 7.166 3.666 2.648 4.289 . 0 0 "[ . 1 . 2]" 1
3 1 1 ASP HB3 1 2 VAL H 4.641 2.225 7.057 3.950 2.638 4.448 . 0 0 "[ . 1 . 2]" 1
4 1 2 VAL HA 1 3 PRO HD2 3.777 2.026 5.529 3.946 3.701 4.238 . 0 0 "[ . 1 . 2]" 1
5 1 2 VAL HA 1 3 PRO HD3 3.528 . 5.088 4.132 3.856 4.479 . 0 0 "[ . 1 . 2]" 1
6 1 2 VAL QG 1 3 PRO HD2 4.396 2.168 6.542 3.281 2.651 3.725 . 0 0 "[ . 1 . 2]" 1
7 1 2 VAL QG 1 3 PRO HD3 4.086 2.105 6.076 2.404 2.075 3.048 0.030 7 0 "[ . 1 . 2]" 1
8 1 3 PRO HA 1 4 LEU H 3.260 . 4.613 3.442 3.381 3.544 . 0 0 "[ . 1 . 2]" 1
9 1 3 PRO HB2 1 4 LEU H 4.600 2.215 6.985 3.373 2.559 3.855 . 0 0 "[ . 1 . 2]" 1
10 1 3 PRO HB3 1 4 LEU H 3.712 2.011 5.414 4.302 3.919 4.465 . 0 0 "[ . 1 . 2]" 1
11 1 3 PRO HG2 1 4 LEU H 4.019 2.081 5.957 3.659 2.648 4.744 . 0 0 "[ . 1 . 2]" 1
12 1 4 LEU HA 1 5 PRO QD 3.751 2.052 5.483 2.027 1.917 3.586 0.135 17 0 "[ . 1 . 2]" 1
13 1 4 LEU QD 1 5 PRO QD 4.904 2.286 6.689 2.187 1.984 2.495 0.302 16 0 "[ . 1 . 2]" 1
14 1 4 LEU QD 1 8 TRP HB2 4.652 2.231 7.077 3.890 2.515 6.116 . 0 0 "[ . 1 . 2]" 1
15 1 4 LEU QD 1 8 TRP HB3 4.573 2.209 6.896 4.554 2.793 6.164 . 0 0 "[ . 1 . 2]" 1
16 1 4 LEU QD 1 20 PHE QD 4.375 2.183 6.587 4.330 3.107 4.855 . 0 0 "[ . 1 . 2]" 1
17 1 4 LEU QD 1 20 PHE QE 4.229 2.185 6.328 3.690 2.053 4.260 0.132 6 0 "[ . 1 . 2]" 1
18 1 4 LEU QD 1 20 PHE HZ 4.751 2.250 7.114 3.834 2.208 4.595 0.042 6 0 "[ . 1 . 2]" 1
19 1 4 LEU QD 2 3 TYR QD 4.410 2.204 6.648 9.704 8.706 10.732 4.084 14 20 [*********-***+******] 1
20 1 5 PRO HA 1 6 ALA H 3.245 . 4.588 2.251 2.157 2.781 . 0 0 "[ . 1 . 2]" 1
21 1 5 PRO HB2 1 6 ALA H 4.991 2.306 7.676 3.662 2.282 3.982 0.024 6 0 "[ . 1 . 2]" 1
22 1 5 PRO HB2 1 8 TRP HE1 5.190 2.352 8.028 3.310 2.499 5.008 . 0 0 "[ . 1 . 2]" 1
23 1 5 PRO HB2 1 8 TRP HE3 3.529 . 5.090 4.920 3.425 5.110 0.020 14 0 "[ . 1 . 2]" 1
24 1 5 PRO HB2 1 8 TRP HH2 4.319 2.151 6.488 6.432 5.903 6.527 0.039 1 0 "[ . 1 . 2]" 1
25 1 5 PRO HB2 1 8 TRP HZ2 4.462 2.183 6.740 5.139 4.309 6.205 . 0 0 "[ . 1 . 2]" 1
26 1 5 PRO HB3 1 8 TRP HB2 4.194 2.122 6.267 4.502 2.572 5.642 . 0 0 "[ . 1 . 2]" 1
27 1 5 PRO HB3 1 8 TRP HB3 4.268 2.139 6.398 5.279 3.429 5.888 . 0 0 "[ . 1 . 2]" 1
28 1 5 PRO QD 1 8 TRP HD1 4.379 2.164 6.245 4.652 3.617 5.047 . 0 0 "[ . 1 . 2]" 1
29 1 5 PRO HG2 1 6 ALA H 4.163 2.114 6.211 5.473 4.541 5.736 . 0 0 "[ . 1 . 2]" 1
30 1 5 PRO HG2 1 8 TRP HD1 3.405 . 4.871 4.323 3.715 4.568 . 0 0 "[ . 1 . 2]" 1
31 1 5 PRO HG2 1 8 TRP HE1 4.649 2.227 7.071 4.356 3.067 5.044 . 0 0 "[ . 1 . 2]" 1
32 1 5 PRO HG2 1 8 TRP HH2 4.296 2.145 6.447 5.849 4.863 6.467 0.021 6 0 "[ . 1 . 2]" 1
33 1 5 PRO HG2 1 8 TRP HZ2 4.727 2.245 7.210 5.047 3.532 6.026 . 0 0 "[ . 1 . 2]" 1
34 1 6 ALA H 1 7 GLY H 4.589 2.213 6.965 2.424 2.273 2.831 . 0 0 "[ . 1 . 2]" 1
35 1 6 ALA HA 1 7 GLY H 3.668 2.000 5.336 3.339 3.001 3.519 . 0 0 "[ . 1 . 2]" 1
36 1 6 ALA MB 1 7 GLY H 4.395 2.168 6.622 3.139 2.724 3.639 . 0 0 "[ . 1 . 2]" 1
37 1 6 ALA MB 1 8 TRP H 4.774 2.255 7.292 4.402 4.042 5.468 . 0 0 "[ . 1 . 2]" 1
38 1 7 GLY H 1 8 TRP H 4.275 2.140 6.303 2.667 2.185 3.586 . 0 0 "[ . 1 . 2]" 1
39 1 7 GLY HA2 1 8 TRP H 4.307 2.148 6.466 3.009 2.484 3.226 . 0 0 "[ . 1 . 2]" 1
40 1 7 GLY HA2 1 24 ILE MG 4.679 2.234 6.992 5.007 2.921 5.880 . 0 0 "[ . 1 . 2]" 1
41 1 7 GLY HA3 1 8 TRP H 4.325 2.152 6.498 3.421 3.253 3.602 . 0 0 "[ . 1 . 2]" 1
42 1 7 GLY HA3 1 24 ILE MG 4.322 2.232 6.493 4.445 2.428 5.083 . 0 0 "[ . 1 . 2]" 1
43 1 8 TRP H 1 9 GLU H 4.666 2.231 7.101 4.402 4.320 4.461 . 0 0 "[ . 1 . 2]" 1
44 1 8 TRP HA 1 9 GLU H 3.905 2.055 5.754 2.348 2.101 2.868 . 0 0 "[ . 1 . 2]" 1
45 1 8 TRP HA 1 23 HIS H 4.494 2.191 6.798 2.686 2.182 3.332 0.009 6 0 "[ . 1 . 2]" 1
46 1 8 TRP HB2 1 9 GLU H 4.469 2.185 6.754 3.621 2.156 4.210 0.029 11 0 "[ . 1 . 2]" 1
47 1 8 TRP HB3 1 9 GLU H 4.256 2.136 6.377 2.989 2.129 3.715 0.007 10 0 "[ . 1 . 2]" 1
48 1 8 TRP HD1 1 9 GLU H 5.115 2.334 7.896 5.321 3.055 5.702 . 0 0 "[ . 1 . 2]" 1
49 1 8 TRP HE1 1 22 ASN HD21 4.884 2.281 7.486 6.249 4.803 7.376 . 0 0 "[ . 1 . 2]" 1
50 1 8 TRP HE3 1 20 PHE HB2 4.090 2.098 6.082 3.084 2.094 6.090 0.008 1 0 "[ . 1 . 2]" 1
51 1 8 TRP HE3 1 20 PHE HB3 4.086 2.097 6.076 2.578 2.072 5.506 0.025 6 0 "[ . 1 . 2]" 1
52 1 8 TRP HH2 1 22 ASN HB3 4.763 2.253 7.273 6.092 5.308 7.074 . 0 0 "[ . 1 . 2]" 1
53 1 8 TRP HZ2 1 22 ASN HB3 4.666 2.231 7.101 5.794 4.900 7.134 0.032 16 0 "[ . 1 . 2]" 1
54 1 8 TRP HZ2 1 27 THR MG 5.054 2.320 7.788 7.192 5.972 7.798 0.009 16 0 "[ . 1 . 2]" 1
55 1 8 TRP HZ3 1 20 PHE HB2 4.705 2.240 7.169 3.328 2.944 5.500 . 0 0 "[ . 1 . 2]" 1
56 1 8 TRP HZ3 1 20 PHE HB3 4.557 2.206 6.909 3.844 2.167 5.638 0.039 11 0 "[ . 1 . 2]" 1
57 1 8 TRP HZ3 1 22 ASN HB3 4.665 2.230 7.100 5.960 4.215 6.600 . 0 0 "[ . 1 . 2]" 1
58 1 8 TRP HZ3 1 27 THR MG 4.711 2.241 7.182 6.127 4.454 7.193 0.011 2 0 "[ . 1 . 2]" 1
59 1 9 GLU H 1 10 MET H 5.115 2.334 7.896 4.441 4.293 4.534 . 0 0 "[ . 1 . 2]" 1
60 1 9 GLU H 1 11 ALA H 5.562 2.437 8.686 5.732 5.154 6.294 . 0 0 "[ . 1 . 2]" 1
61 1 9 GLU H 1 11 ALA MB 5.577 2.441 8.714 5.978 5.573 6.474 . 0 0 "[ . 1 . 2]" 1
62 1 9 GLU H 1 20 PHE HA 4.845 2.272 7.417 4.420 3.662 5.834 . 0 0 "[ . 1 . 2]" 1
63 1 9 GLU H 1 22 ASN HA 4.645 2.226 7.064 3.771 2.863 4.121 . 0 0 "[ . 1 . 2]" 1
64 1 9 GLU H 1 23 HIS H 4.875 2.279 7.472 3.800 2.804 4.630 . 0 0 "[ . 1 . 2]" 1
65 1 9 GLU HA 1 10 MET H 3.899 2.054 5.745 2.203 2.166 2.230 . 0 0 "[ . 1 . 2]" 1
66 1 9 GLU HB2 1 10 MET H 4.656 2.228 7.084 4.244 4.080 4.516 . 0 0 "[ . 1 . 2]" 1
67 1 9 GLU HB2 1 11 ALA MB 5.018 2.312 7.724 5.643 5.130 6.104 . 0 0 "[ . 1 . 2]" 1
68 1 9 GLU HB2 1 21 LEU MD1 5.236 2.362 8.111 3.742 3.133 4.168 . 0 0 "[ . 1 . 2]" 1
69 1 9 GLU HB3 1 10 MET H 4.117 2.104 6.131 4.093 3.932 4.267 . 0 0 "[ . 1 . 2]" 1
70 1 9 GLU HB3 1 11 ALA MB 5.023 2.313 7.732 4.383 3.928 4.842 . 0 0 "[ . 1 . 2]" 1
71 1 9 GLU HB3 1 21 LEU MD1 4.792 2.260 7.324 3.285 2.486 3.794 . 0 0 "[ . 1 . 2]" 1
72 1 9 GLU HG2 1 10 MET H 4.673 2.232 7.113 4.233 3.290 4.739 . 0 0 "[ . 1 . 2]" 1
73 1 9 GLU HG2 1 11 ALA MB 4.970 2.301 7.639 4.097 3.054 4.758 . 0 0 "[ . 1 . 2]" 1
74 1 9 GLU HG3 1 10 MET H 4.439 2.178 6.699 2.861 2.619 3.372 . 0 0 "[ . 1 . 2]" 1
75 1 10 MET HA 1 11 ALA H 3.783 2.027 5.538 2.200 2.156 2.274 . 0 0 "[ . 1 . 2]" 1
76 1 10 MET HA 1 20 PHE HA 5.298 2.377 8.086 3.397 3.155 3.625 . 0 0 "[ . 1 . 2]" 1
77 1 10 MET HA 1 20 PHE QD 4.787 2.259 7.315 2.485 2.247 3.470 0.012 19 0 "[ . 1 . 2]" 1
78 1 10 MET HA 1 20 PHE QE 4.989 2.305 7.674 3.209 2.783 3.866 . 0 0 "[ . 1 . 2]" 1
79 1 10 MET HB2 1 11 ALA H 4.123 2.105 6.141 4.366 4.238 4.441 . 0 0 "[ . 1 . 2]" 1
80 1 10 MET HB2 1 20 PHE QD 4.452 2.181 6.552 5.305 5.088 5.749 . 0 0 "[ . 1 . 2]" 1
81 1 10 MET HB2 1 20 PHE QE 4.198 2.123 6.273 5.040 4.623 5.199 . 0 0 "[ . 1 . 2]" 1
82 1 10 MET HB2 1 21 LEU H 4.712 2.241 7.182 6.795 6.490 7.058 . 0 0 "[ . 1 . 2]" 1
83 1 10 MET HB3 1 11 ALA H 4.132 2.107 6.157 3.759 3.423 3.988 . 0 0 "[ . 1 . 2]" 1
84 1 10 MET HB3 1 20 PHE QE 4.516 2.196 6.836 3.493 3.336 3.507 . 0 0 "[ . 1 . 2]" 1
85 1 10 MET HB3 1 21 LEU H 5.115 2.334 7.896 6.669 6.024 7.063 . 0 0 "[ . 1 . 2]" 1
86 1 11 ALA H 1 20 PHE HA 4.503 2.193 6.812 2.988 2.705 3.215 . 0 0 "[ . 1 . 2]" 1
87 1 11 ALA HA 1 12 LYS H 3.400 . 4.861 2.187 2.137 2.211 . 0 0 "[ . 1 . 2]" 1
88 1 11 ALA MB 1 12 LYS H 4.016 2.081 5.951 3.536 3.495 3.559 . 0 0 "[ . 1 . 2]" 1
89 1 11 ALA MB 1 19 TYR QD 4.725 2.244 7.206 2.992 2.741 3.092 . 0 0 "[ . 1 . 2]" 1
90 1 11 ALA MB 1 19 TYR QE 4.472 2.186 6.758 2.672 2.520 2.792 . 0 0 "[ . 1 . 2]" 1
91 1 12 LYS H 1 13 THR H 4.739 2.247 7.104 4.242 4.156 4.331 . 0 0 "[ . 1 . 2]" 1
92 1 12 LYS HA 1 13 THR H 3.985 2.073 5.896 2.176 2.137 2.203 . 0 0 "[ . 1 . 2]" 1
93 1 12 LYS HA 1 17 GLN H 5.023 2.313 7.732 5.110 4.548 5.654 . 0 0 "[ . 1 . 2]" 1
94 1 12 LYS HA 1 19 TYR H 4.569 2.208 6.930 3.854 3.379 4.310 . 0 0 "[ . 1 . 2]" 1
95 1 12 LYS HA 1 19 TYR QD 4.508 2.194 6.821 5.353 4.959 6.135 . 0 0 "[ . 1 . 2]" 1
96 1 12 LYS HA 1 19 TYR QE 4.675 2.233 7.118 5.642 5.025 6.447 . 0 0 "[ . 1 . 2]" 1
97 1 12 LYS HB2 1 20 PHE QE 4.528 2.199 6.857 6.127 5.473 6.857 0.001 11 0 "[ . 1 . 2]" 1
98 1 12 LYS HD2 1 13 THR H 4.619 2.220 7.019 6.054 5.661 6.890 . 0 0 "[ . 1 . 2]" 1
99 1 12 LYS HD3 1 13 THR H 4.607 2.217 6.998 6.828 6.402 7.000 0.002 20 0 "[ . 1 . 2]" 1
100 1 12 LYS HG2 1 13 THR H 4.304 2.147 6.460 4.717 4.500 4.856 . 0 0 "[ . 1 . 2]" 1
101 1 12 LYS HG2 1 20 PHE QE 4.431 2.176 6.685 3.438 2.699 4.104 . 0 0 "[ . 1 . 2]" 1
102 1 13 THR H 1 16 GLY H 4.750 2.250 7.250 4.478 4.231 4.886 . 0 0 "[ . 1 . 2]" 1
103 1 13 THR H 1 17 GLN H 4.382 2.165 6.495 3.385 2.946 3.750 . 0 0 "[ . 1 . 2]" 1
104 1 13 THR H 1 18 ARG HA 4.599 2.215 6.983 3.363 2.915 3.858 . 0 0 "[ . 1 . 2]" 1
105 1 13 THR H 1 19 TYR QD 4.490 2.190 6.790 4.925 4.299 5.422 . 0 0 "[ . 1 . 2]" 1
106 1 13 THR HA 1 14 SER H 4.585 2.212 6.958 2.221 2.197 2.283 0.015 6 0 "[ . 1 . 2]" 1
107 1 13 THR MG 1 14 SER H 4.677 2.233 7.121 3.703 2.731 4.003 . 0 0 "[ . 1 . 2]" 1
108 1 13 THR MG 1 16 GLY H 4.678 2.233 7.122 4.775 2.788 5.254 . 0 0 "[ . 1 . 2]" 1
109 1 13 THR MG 1 17 GLN H 4.570 2.208 6.931 4.103 2.202 4.639 0.007 11 0 "[ . 1 . 2]" 1
110 1 13 THR MG 1 19 TYR QD 4.301 2.146 6.455 4.103 3.256 5.011 . 0 0 "[ . 1 . 2]" 1
111 1 13 THR MG 1 19 TYR QE 4.383 2.165 6.601 2.853 2.161 4.164 0.004 14 0 "[ . 1 . 2]" 1
112 1 13 THR MG 1 30 TRP HH2 3.980 2.072 5.888 5.442 4.776 5.756 . 0 0 "[ . 1 . 2]" 1
113 1 13 THR MG 1 30 TRP HZ2 4.695 2.237 7.153 6.925 6.193 7.159 0.006 14 0 "[ . 1 . 2]" 1
114 1 13 THR MG 1 30 TRP HZ3 4.109 2.102 6.115 5.942 5.385 6.121 0.005 13 0 "[ . 1 . 2]" 1
115 1 14 SER HA 1 15 SER H 4.508 2.194 6.822 3.399 3.382 3.430 . 0 0 "[ . 1 . 2]" 1
116 1 16 GLY H 1 17 GLN H 4.133 2.108 6.022 2.120 2.097 2.245 0.010 4 0 "[ . 1 . 2]" 1
117 1 16 GLY HA2 1 17 GLN H 4.361 2.160 6.562 2.975 2.764 3.243 . 0 0 "[ . 1 . 2]" 1
118 1 16 GLY HA3 1 17 GLN H 4.357 2.159 6.555 3.488 3.360 3.562 . 0 0 "[ . 1 . 2]" 1
119 1 17 GLN H 1 18 ARG H 4.706 2.309 7.172 4.209 4.014 4.444 . 0 0 "[ . 1 . 2]" 1
120 1 17 GLN HA 1 18 ARG H 3.730 2.014 5.444 2.132 2.094 2.251 . 0 0 "[ . 1 . 2]" 1
121 1 17 GLN HB2 1 18 ARG H 4.788 2.259 7.318 4.314 3.904 4.460 . 0 0 "[ . 1 . 2]" 1
122 1 17 GLN HG2 1 18 ARG H 4.653 2.228 7.079 4.580 4.133 5.310 . 0 0 "[ . 1 . 2]" 1
123 1 18 ARG HA 1 19 TYR H 4.652 2.227 7.077 2.217 2.208 2.229 0.020 9 0 "[ . 1 . 2]" 1
124 1 18 ARG HB2 1 19 TYR H 3.936 2.062 5.809 3.885 3.705 4.005 . 0 0 "[ . 1 . 2]" 1
125 1 18 ARG HG2 1 19 TYR H 4.582 2.211 6.952 5.240 5.133 5.410 . 0 0 "[ . 1 . 2]" 1
126 1 19 TYR HA 1 20 PHE H 4.068 2.093 6.044 2.219 2.138 2.295 . 0 0 "[ . 1 . 2]" 1
127 1 19 TYR HB2 1 20 PHE H 4.338 2.155 6.522 2.924 2.487 3.161 . 0 0 "[ . 1 . 2]" 1
128 1 19 TYR HB3 1 20 PHE H 4.135 2.108 6.162 4.010 3.665 4.185 . 0 0 "[ . 1 . 2]" 1
129 1 19 TYR QD 1 20 PHE H 4.381 2.165 6.598 3.889 3.504 4.262 . 0 0 "[ . 1 . 2]" 1
130 1 19 TYR QD 1 21 LEU HB2 4.603 2.216 6.990 5.316 4.759 5.840 . 0 0 "[ . 1 . 2]" 1
131 1 19 TYR QD 1 21 LEU MD1 4.791 2.259 7.322 5.010 4.300 5.489 . 0 0 "[ . 1 . 2]" 1
132 1 19 TYR QD 1 21 LEU MD2 4.724 2.244 7.204 3.351 2.500 3.957 . 0 0 "[ . 1 . 2]" 1
133 1 19 TYR QD 1 21 LEU HG 3.997 2.076 5.918 3.779 3.155 4.389 . 0 0 "[ . 1 . 2]" 1
134 1 19 TYR QD 1 29 THR H 4.490 2.190 6.790 4.319 3.406 5.564 . 0 0 "[ . 1 . 2]" 1
135 1 19 TYR QE 1 21 LEU HB2 4.404 2.170 6.638 5.477 4.796 6.274 . 0 0 "[ . 1 . 2]" 1
136 1 19 TYR QE 1 21 LEU HB3 4.611 2.218 7.003 6.329 5.367 7.009 0.006 1 0 "[ . 1 . 2]" 1
137 1 19 TYR QE 1 21 LEU MD1 4.506 2.194 6.819 4.287 3.041 5.000 . 0 0 "[ . 1 . 2]" 1
138 1 19 TYR QE 1 21 LEU MD2 4.557 2.206 6.909 3.654 2.327 4.348 . 0 0 "[ . 1 . 2]" 1
139 1 19 TYR QE 1 21 LEU HG 3.946 2.065 5.828 3.477 2.643 4.217 . 0 0 "[ . 1 . 2]" 1
140 1 20 PHE H 1 21 LEU H 4.821 2.317 7.376 4.402 4.068 4.484 . 0 0 "[ . 1 . 2]" 1
141 1 20 PHE HA 1 21 LEU H 4.080 2.095 6.064 2.160 2.104 2.276 . 0 0 "[ . 1 . 2]" 1
142 1 20 PHE HB2 1 21 LEU H 4.628 2.222 7.035 4.179 3.927 4.620 . 0 0 "[ . 1 . 2]" 1
143 1 20 PHE HB3 1 21 LEU H 4.715 2.242 7.188 3.240 2.808 4.039 . 0 0 "[ . 1 . 2]" 1
144 1 20 PHE QD 1 32 ASP HA 4.368 2.162 6.573 3.287 2.744 4.339 . 0 0 "[ . 1 . 2]" 1
145 1 20 PHE QD 2 3 TYR QD 4.475 2.187 6.764 8.639 7.573 9.961 3.197 2 20 [*+*******-**********] 1
146 1 20 PHE QE 1 32 ASP HA 4.143 2.110 6.177 3.165 2.106 4.776 0.005 12 0 "[ . 1 . 2]" 1
147 1 20 PHE QE 2 3 TYR QD 4.222 2.249 6.316 9.325 7.756 10.662 4.345 14 20 [*****-*******+******] 1
148 1 21 LEU H 1 22 ASN H 5.074 2.325 7.347 4.525 4.234 4.590 . 0 0 "[ . 1 . 2]" 1
149 1 21 LEU HA 1 22 ASN H 4.918 2.289 7.547 2.273 2.266 2.287 0.023 13 0 "[ . 1 . 2]" 1
150 1 21 LEU HA 1 28 THR HA 5.110 2.333 7.886 2.941 2.377 3.488 . 0 0 "[ . 1 . 2]" 1
151 1 21 LEU HB2 1 23 HIS HD1 4.316 2.150 6.481 5.983 4.697 6.499 0.017 16 0 "[ . 1 . 2]" 1
152 1 21 LEU HB2 1 23 HIS HE1 4.499 2.192 6.807 5.613 4.874 6.033 . 0 0 "[ . 1 . 2]" 1
153 1 21 LEU HB3 1 22 ASN H 4.325 2.152 6.497 3.253 2.918 3.844 . 0 0 "[ . 1 . 2]" 1
154 1 21 LEU MD1 1 22 ASN H 4.605 2.216 6.993 4.451 4.142 4.761 . 0 0 "[ . 1 . 2]" 1
155 1 21 LEU MD1 1 23 HIS HD1 4.664 2.230 7.097 4.284 3.351 4.959 . 0 0 "[ . 1 . 2]" 1
156 1 21 LEU MD1 1 23 HIS HE1 4.292 2.144 6.440 3.845 2.531 4.290 . 0 0 "[ . 1 . 2]" 1
157 1 21 LEU MD2 1 22 ASN H 4.654 2.228 7.080 3.106 2.797 3.510 . 0 0 "[ . 1 . 2]" 1
158 1 21 LEU MD2 1 23 HIS HD1 4.738 2.247 7.229 6.277 5.483 7.159 . 0 0 "[ . 1 . 2]" 1
159 1 21 LEU MD2 1 23 HIS HE1 4.444 2.180 6.709 6.295 5.188 6.719 0.010 15 0 "[ . 1 . 2]" 1
160 1 21 LEU HG 1 22 ASN H 4.257 2.136 6.378 5.140 4.863 5.646 . 0 0 "[ . 1 . 2]" 1
161 1 21 LEU HG 1 23 HIS HE1 4.545 2.203 6.888 6.523 4.991 6.892 0.004 5 0 "[ . 1 . 2]" 1
162 1 22 ASN H 1 27 THR H 4.584 2.212 6.956 3.078 2.648 3.455 . 0 0 "[ . 1 . 2]" 1
163 1 22 ASN H 1 28 THR HA 4.466 2.185 6.748 3.944 3.323 4.499 . 0 0 "[ . 1 . 2]" 1
164 1 22 ASN HA 1 23 HIS H 4.030 2.084 5.976 2.170 2.105 2.209 . 0 0 "[ . 1 . 2]" 1
165 1 22 ASN HB2 1 23 HIS H 4.740 2.248 7.232 4.369 4.248 4.473 . 0 0 "[ . 1 . 2]" 1
166 1 22 ASN HB2 1 27 THR H 4.433 2.177 6.689 2.483 2.170 3.368 0.006 6 0 "[ . 1 . 2]" 1
167 1 22 ASN HB3 1 23 HIS H 4.860 2.275 7.445 3.701 3.598 3.893 . 0 0 "[ . 1 . 2]" 1
168 1 23 HIS H 1 24 ILE H 4.291 2.144 6.225 2.601 2.476 2.777 . 0 0 "[ . 1 . 2]" 1
169 1 23 HIS H 1 25 ASP H 4.746 2.249 7.242 4.420 3.962 4.721 . 0 0 "[ . 1 . 2]" 1
170 1 23 HIS HA 1 24 ILE H 4.427 2.175 6.678 3.293 3.119 3.451 . 0 0 "[ . 1 . 2]" 1
171 1 23 HIS HB2 1 24 ILE H 4.495 2.191 6.799 3.586 3.216 4.037 . 0 0 "[ . 1 . 2]" 1
172 1 24 ILE H 1 25 ASP H 4.110 2.104 6.117 2.295 2.201 2.481 . 0 0 "[ . 1 . 2]" 1
173 1 24 ILE H 1 26 GLN H 4.547 2.203 6.741 3.291 2.950 3.766 . 0 0 "[ . 1 . 2]" 1
174 1 24 ILE H 1 27 THR H 4.718 2.243 7.193 4.858 4.539 5.580 . 0 0 "[ . 1 . 2]" 1
175 1 24 ILE HA 1 25 ASP H 4.276 2.141 6.412 3.513 3.406 3.565 . 0 0 "[ . 1 . 2]" 1
176 1 24 ILE HB 1 25 ASP H 3.470 . 4.986 2.860 2.298 3.840 . 0 0 "[ . 1 . 2]" 1
177 1 24 ILE MD 1 25 ASP H 4.888 2.282 7.494 2.882 2.269 3.748 0.013 4 0 "[ . 1 . 2]" 1
178 1 24 ILE MG 1 25 ASP H 4.441 2.179 5.825 3.989 3.718 4.394 . 0 0 "[ . 1 . 2]" 1
179 1 25 ASP H 1 26 GLN H 4.078 2.095 6.061 2.169 2.090 2.379 0.005 8 0 "[ . 1 . 2]" 1
180 1 25 ASP H 1 27 THR H 4.488 2.190 6.787 3.554 3.367 4.385 . 0 0 "[ . 1 . 2]" 1
181 1 25 ASP HA 1 26 GLN H 4.307 2.148 6.467 3.373 3.340 3.403 . 0 0 "[ . 1 . 2]" 1
182 1 25 ASP HB2 1 26 GLN H 4.503 2.193 6.813 3.784 3.210 4.200 . 0 0 "[ . 1 . 2]" 1
183 1 25 ASP HB2 1 27 THR MG 4.479 2.188 6.771 3.443 2.523 4.246 . 0 0 "[ . 1 . 2]" 1
184 1 25 ASP HB3 1 26 GLN H 4.673 2.232 7.113 3.584 3.234 4.128 . 0 0 "[ . 1 . 2]" 1
185 1 25 ASP HB3 1 27 THR H 4.780 2.257 7.303 3.139 2.315 3.940 . 0 0 "[ . 1 . 2]" 1
186 1 25 ASP HB3 1 27 THR MG 4.491 2.190 6.792 2.569 2.182 3.237 0.008 1 0 "[ . 1 . 2]" 1
187 1 26 GLN HA 1 27 THR H 3.970 2.070 5.870 2.806 2.344 2.885 . 0 0 "[ . 1 . 2]" 1
188 1 26 GLN HB2 1 27 THR H 4.473 2.186 6.760 4.516 4.446 4.595 . 0 0 "[ . 1 . 2]" 1
189 1 26 GLN HG2 1 27 THR H 4.650 2.227 7.074 5.434 4.687 5.890 . 0 0 "[ . 1 . 2]" 1
190 1 27 THR HA 1 28 THR H 3.641 . 5.288 2.227 2.166 2.327 . 0 0 "[ . 1 . 2]" 1
191 1 27 THR HB 1 28 THR H 3.772 2.024 5.520 3.518 2.742 4.257 . 0 0 "[ . 1 . 2]" 1
192 1 27 THR MG 1 28 THR H 4.328 2.153 6.503 3.223 2.316 3.725 . 0 0 "[ . 1 . 2]" 1
193 1 28 THR HA 1 29 THR H 4.063 2.092 6.035 2.181 2.099 2.266 . 0 0 "[ . 1 . 2]" 1
194 1 28 THR HB 1 29 THR H 4.292 2.144 6.440 3.635 3.121 4.158 . 0 0 "[ . 1 . 2]" 1
195 1 28 THR MG 1 29 THR H 4.748 2.249 7.246 3.658 2.251 4.087 . 0 0 "[ . 1 . 2]" 1
196 1 29 THR HA 1 30 TRP H 4.675 2.233 7.118 2.227 2.215 2.306 0.017 17 0 "[ . 1 . 2]" 1
197 1 29 THR HB 1 30 TRP H 5.149 2.342 7.956 4.173 3.931 4.432 . 0 0 "[ . 1 . 2]" 1
198 1 29 THR MG 1 30 TRP H 4.597 2.215 6.979 2.720 2.302 3.033 . 0 0 "[ . 1 . 2]" 1
199 1 30 TRP HA 1 31 GLN H 4.616 2.219 7.013 3.360 3.159 3.535 . 0 0 "[ . 1 . 2]" 1
200 1 30 TRP HB2 1 31 GLN H 4.492 2.190 6.793 3.305 2.885 3.669 . 0 0 "[ . 1 . 2]" 1
201 1 30 TRP HB3 1 31 GLN H 4.378 2.164 6.592 3.940 3.457 4.324 . 0 0 "[ . 1 . 2]" 1
202 1 31 GLN H 1 32 ASP H 4.905 2.286 7.525 4.427 3.817 4.541 . 0 0 "[ . 1 . 2]" 1
203 1 31 GLN HA 1 32 ASP H 3.190 . 4.490 2.159 2.098 2.254 . 0 0 "[ . 1 . 2]" 1
204 2 2 THR HA 2 3 TYR H 4.325 2.152 6.499 2.754 2.149 3.580 0.003 5 0 "[ . 1 . 2]" 1
205 2 4 PRO HA 2 5 HIS H 4.039 2.086 5.993 3.084 2.750 3.394 . 0 0 "[ . 1 . 2]" 1
206 2 4 PRO HB3 2 5 HIS H 4.352 2.158 6.545 3.042 2.631 3.242 . 0 0 "[ . 1 . 2]" 1
207 2 4 PRO HG2 2 5 HIS H 4.158 2.113 6.203 3.130 2.251 3.848 . 0 0 "[ . 1 . 2]" 1
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