NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
627706 |
6cl3   |
30424 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_6cl3
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 204
_Distance_constraint_stats_list.Viol_count 557
_Distance_constraint_stats_list.Viol_total 540.790
_Distance_constraint_stats_list.Viol_max 0.355
_Distance_constraint_stats_list.Viol_rms 0.0620
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0265
_Distance_constraint_stats_list.Viol_average_violations_only 0.0971
_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 ILE 0.000 0.000 . 0 "[ . 1]"
1 3 TRP 2.235 0.137 6 0 "[ . 1]"
1 4 LEU 3.860 0.190 6 0 "[ . 1]"
1 5 THR 7.758 0.190 6 0 "[ . 1]"
1 6 ALA 2.549 0.103 9 0 "[ . 1]"
1 7 LEU 2.317 0.170 2 0 "[ . 1]"
1 8 LYS 6.153 0.283 8 0 "[ . 1]"
1 9 PHE 11.217 0.285 8 0 "[ . 1]"
1 10 LEU 6.135 0.308 2 0 "[ . 1]"
1 11 GLY 4.381 0.283 8 0 "[ . 1]"
1 12 LYS 4.634 0.285 8 0 "[ . 1]"
1 13 ASN 3.757 0.308 2 0 "[ . 1]"
1 14 LEU 4.267 0.217 5 0 "[ . 1]"
1 15 GLY 4.984 0.355 8 0 "[ . 1]"
1 16 LYS 0.005 0.002 2 0 "[ . 1]"
1 17 LEU 4.954 0.240 7 0 "[ . 1]"
1 18 ALA 6.922 0.355 8 0 "[ . 1]"
1 19 LYS 3.708 0.290 1 0 "[ . 1]"
1 20 GLN 1.933 0.204 4 0 "[ . 1]"
1 21 GLN 2.281 0.206 3 0 "[ . 1]"
1 22 LEU 1.579 0.123 8 0 "[ . 1]"
1 23 ALA 0.276 0.042 5 0 "[ . 1]"
1 24 LYS 0.196 0.025 1 0 "[ . 1]"
1 25 LEU 1.870 0.194 6 0 "[ . 1]"
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 ILE HA 1 2 ILE HB 2.800 . 2.800 2.546 2.500 2.625 . 0 0 "[ . 1]" 1
2 1 3 TRP H 1 4 LEU H 2.800 . 2.800 2.629 2.559 2.687 . 0 0 "[ . 1]" 1
3 1 3 TRP HA 1 3 TRP HD1 5.000 . 5.000 4.756 4.751 4.758 . 0 0 "[ . 1]" 1
4 1 3 TRP HA 1 3 TRP HE3 3.400 . 3.400 3.425 3.421 3.430 0.030 9 0 "[ . 1]" 1
5 1 3 TRP HA 1 4 LEU H 3.400 . 3.400 3.536 3.533 3.537 0.137 6 0 "[ . 1]" 1
6 1 3 TRP HA 1 5 THR H 5.000 . 5.000 4.035 4.008 4.057 . 0 0 "[ . 1]" 1
7 1 3 TRP HA 1 6 ALA H 5.000 . 5.000 3.416 3.403 3.429 . 0 0 "[ . 1]" 1
8 1 3 TRP HA 1 6 ALA MB 3.400 . 3.400 2.631 2.581 2.702 . 0 0 "[ . 1]" 1
9 1 3 TRP HB2 1 3 TRP HE3 2.800 . 2.800 2.810 2.807 2.812 0.012 10 0 "[ . 1]" 1
10 1 3 TRP HB2 1 4 LEU H 5.000 . 5.000 3.897 3.891 3.902 . 0 0 "[ . 1]" 1
11 1 3 TRP HB3 1 3 TRP HD1 2.800 . 2.800 2.560 2.559 2.562 . 0 0 "[ . 1]" 1
12 1 3 TRP HB3 1 4 LEU H 3.400 . 3.400 3.345 3.339 3.352 . 0 0 "[ . 1]" 1
13 1 3 TRP HD1 1 4 LEU HA 5.000 . 5.000 5.026 5.020 5.030 0.030 10 0 "[ . 1]" 1
14 1 3 TRP HE3 1 4 LEU HA 3.400 . 3.400 3.427 3.419 3.434 0.034 7 0 "[ . 1]" 1
15 1 4 LEU H 1 4 LEU HA 2.800 . 2.800 2.814 2.811 2.817 0.017 1 0 "[ . 1]" 1
16 1 4 LEU H 1 4 LEU HB3 3.400 . 3.400 3.066 3.054 3.080 . 0 0 "[ . 1]" 1
17 1 4 LEU H 1 4 LEU MD1 5.000 . 5.000 1.903 1.874 1.922 . 0 0 "[ . 1]" 1
18 1 4 LEU H 1 5 THR H 5.000 . 5.000 2.602 2.589 2.610 . 0 0 "[ . 1]" 1
19 1 4 LEU H 1 6 ALA H 5.000 . 5.000 4.357 4.327 4.371 . 0 0 "[ . 1]" 1
20 1 4 LEU HA 1 4 LEU HB2 2.800 . 2.800 2.736 2.730 2.742 . 0 0 "[ . 1]" 1
21 1 4 LEU HA 1 4 LEU HB3 2.800 . 2.800 2.272 2.270 2.276 . 0 0 "[ . 1]" 1
22 1 4 LEU HA 1 7 LEU HB2 3.400 . 3.400 3.285 3.071 3.364 . 0 0 "[ . 1]" 1
23 1 4 LEU HA 1 7 LEU HB3 2.800 . 2.800 2.807 2.804 2.811 0.011 4 0 "[ . 1]" 1
24 1 4 LEU HB2 1 4 LEU MD1 3.400 . 3.400 2.263 2.259 2.268 . 0 0 "[ . 1]" 1
25 1 4 LEU HB2 1 4 LEU MD2 2.800 . 2.800 2.314 2.255 2.353 . 0 0 "[ . 1]" 1
26 1 4 LEU HB3 1 4 LEU MD1 3.400 . 3.400 3.161 3.160 3.162 . 0 0 "[ . 1]" 1
27 1 4 LEU HB3 1 4 LEU MD2 3.400 . 3.400 2.327 2.287 2.382 . 0 0 "[ . 1]" 1
28 1 4 LEU MD1 1 5 THR H 2.800 . 2.800 1.624 1.610 1.641 0.190 6 0 "[ . 1]" 1
29 1 5 THR H 1 5 THR HB 2.800 . 2.800 2.756 2.751 2.765 . 0 0 "[ . 1]" 1
30 1 5 THR H 1 5 THR HG1 5.000 . 5.000 1.660 1.656 1.663 0.144 1 0 "[ . 1]" 1
31 1 5 THR H 1 6 ALA H 3.400 . 3.400 2.548 2.533 2.562 . 0 0 "[ . 1]" 1
32 1 5 THR H 1 7 LEU H 5.000 . 5.000 3.795 3.742 3.814 . 0 0 "[ . 1]" 1
33 1 5 THR HA 1 5 THR HB 2.800 . 2.800 2.967 2.966 2.968 0.168 3 0 "[ . 1]" 1
34 1 5 THR HA 1 5 THR HG1 2.800 . 2.800 2.878 2.873 2.883 0.083 3 0 "[ . 1]" 1
35 1 5 THR HA 1 5 THR MG 2.800 . 2.800 2.183 2.178 2.189 . 0 0 "[ . 1]" 1
36 1 5 THR HA 1 6 ALA H 3.400 . 3.400 3.499 3.495 3.503 0.103 9 0 "[ . 1]" 1
37 1 5 THR HA 1 8 LYS H 5.000 . 5.000 3.352 3.324 3.390 . 0 0 "[ . 1]" 1
38 1 5 THR HA 1 8 LYS HB3 2.800 . 2.800 2.838 2.826 2.850 0.050 1 0 "[ . 1]" 1
39 1 5 THR HG1 1 6 ALA H 3.400 . 3.400 3.478 3.475 3.482 0.082 1 0 "[ . 1]" 1
40 1 6 ALA H 1 7 LEU H 3.400 . 3.400 2.780 2.744 2.789 . 0 0 "[ . 1]" 1
41 1 6 ALA H 1 8 LYS H 5.000 . 5.000 4.098 4.083 4.115 . 0 0 "[ . 1]" 1
42 1 6 ALA HA 1 9 PHE H 5.000 . 5.000 3.133 3.082 3.191 . 0 0 "[ . 1]" 1
43 1 6 ALA HA 1 9 PHE HB2 3.400 . 3.400 3.087 3.052 3.118 . 0 0 "[ . 1]" 1
44 1 6 ALA HA 1 9 PHE HB3 2.800 . 2.800 2.878 2.862 2.894 0.094 7 0 "[ . 1]" 1
45 1 6 ALA MB 1 7 LEU H 5.000 . 5.000 2.650 2.626 2.678 . 0 0 "[ . 1]" 1
46 1 7 LEU H 1 7 LEU HA 2.800 . 2.800 2.810 2.799 2.815 0.015 6 0 "[ . 1]" 1
47 1 7 LEU H 1 7 LEU HB2 2.800 . 2.800 2.608 2.517 2.637 . 0 0 "[ . 1]" 1
48 1 7 LEU H 1 7 LEU MD1 5.000 . 5.000 4.075 4.035 4.098 . 0 0 "[ . 1]" 1
49 1 7 LEU H 1 7 LEU MD2 5.000 . 5.000 4.167 3.999 4.195 . 0 0 "[ . 1]" 1
50 1 7 LEU H 1 8 LYS H 3.400 . 3.400 2.597 2.588 2.616 . 0 0 "[ . 1]" 1
51 1 7 LEU HA 1 7 LEU HB2 2.800 . 2.800 2.408 2.396 2.470 . 0 0 "[ . 1]" 1
52 1 7 LEU HA 1 8 LYS H 3.400 . 3.400 3.465 3.461 3.469 0.069 6 0 "[ . 1]" 1
53 1 7 LEU HA 1 10 LEU H 5.000 . 5.000 3.445 3.349 3.537 . 0 0 "[ . 1]" 1
54 1 7 LEU HA 1 10 LEU HB2 2.800 . 2.800 2.341 2.227 2.527 . 0 0 "[ . 1]" 1
55 1 7 LEU HA 1 10 LEU HB3 5.000 . 5.000 3.101 2.557 3.464 . 0 0 "[ . 1]" 1
56 1 7 LEU HA 1 11 GLY H 3.400 . 3.400 3.550 3.525 3.570 0.170 2 0 "[ . 1]" 1
57 1 8 LYS H 1 8 LYS HD2 5.000 . 5.000 3.389 3.319 3.489 . 0 0 "[ . 1]" 1
58 1 8 LYS H 1 8 LYS HD3 2.800 . 2.800 2.951 2.925 2.966 0.166 4 0 "[ . 1]" 1
59 1 8 LYS H 1 8 LYS HG3 5.000 . 5.000 4.422 4.414 4.431 . 0 0 "[ . 1]" 1
60 1 8 LYS H 1 9 PHE H 2.800 . 2.800 2.390 2.363 2.430 . 0 0 "[ . 1]" 1
61 1 8 LYS H 1 10 LEU H 5.000 . 5.000 3.908 3.853 3.940 . 0 0 "[ . 1]" 1
62 1 8 LYS HA 1 9 PHE H 3.400 . 3.400 3.502 3.494 3.513 0.113 1 0 "[ . 1]" 1
63 1 8 LYS HA 1 11 GLY H 2.800 . 2.800 3.059 3.035 3.083 0.283 8 0 "[ . 1]" 1
64 1 8 LYS HA 1 12 LYS H 5.000 . 5.000 3.859 3.835 3.896 . 0 0 "[ . 1]" 1
65 1 9 PHE H 1 9 PHE HD1 5.000 . 5.000 4.513 4.507 4.520 . 0 0 "[ . 1]" 1
66 1 9 PHE H 1 10 LEU H 3.400 . 3.400 2.642 2.609 2.663 . 0 0 "[ . 1]" 1
67 1 9 PHE HA 1 9 PHE HD1 2.800 . 2.800 2.551 2.527 2.574 . 0 0 "[ . 1]" 1
68 1 9 PHE HA 1 10 LEU H 5.000 . 5.000 3.538 3.534 3.542 . 0 0 "[ . 1]" 1
69 1 9 PHE HA 1 12 LYS H 2.800 . 2.800 2.887 2.881 2.893 0.093 1 0 "[ . 1]" 1
70 1 9 PHE HA 1 12 LYS HB2 5.000 . 5.000 2.042 2.014 2.070 . 0 0 "[ . 1]" 1
71 1 9 PHE HA 1 12 LYS HB3 3.400 . 3.400 3.432 3.422 3.442 0.042 9 0 "[ . 1]" 1
72 1 9 PHE HB2 1 9 PHE HD1 3.400 . 3.400 3.645 3.641 3.648 0.248 9 0 "[ . 1]" 1
73 1 9 PHE HB2 1 10 LEU H 5.000 . 5.000 3.473 3.467 3.481 . 0 0 "[ . 1]" 1
74 1 9 PHE HB3 1 9 PHE HD1 2.800 . 2.800 2.953 2.942 2.962 0.162 8 0 "[ . 1]" 1
75 1 9 PHE HB3 1 10 LEU H 5.000 . 5.000 2.196 2.185 2.211 . 0 0 "[ . 1]" 1
76 1 9 PHE HD1 1 10 LEU H 3.400 . 3.400 3.547 3.544 3.550 0.150 1 0 "[ . 1]" 1
77 1 9 PHE HD1 1 12 LYS HA 5.000 . 5.000 5.278 5.270 5.285 0.285 8 0 "[ . 1]" 1
78 1 10 LEU H 1 10 LEU MD1 5.000 . 5.000 2.976 2.184 4.147 . 0 0 "[ . 1]" 1
79 1 10 LEU H 1 11 GLY H 5.000 . 5.000 2.613 2.604 2.629 . 0 0 "[ . 1]" 1
80 1 10 LEU HA 1 10 LEU HB2 2.800 . 2.800 2.875 2.765 2.948 0.148 1 0 "[ . 1]" 1
81 1 10 LEU HA 1 10 LEU HB3 2.800 . 2.800 2.786 2.691 2.923 0.123 9 0 "[ . 1]" 1
82 1 10 LEU HA 1 11 GLY H 5.000 . 5.000 3.541 3.534 3.546 . 0 0 "[ . 1]" 1
83 1 10 LEU HA 1 13 ASN H 5.000 . 5.000 3.073 3.062 3.087 . 0 0 "[ . 1]" 1
84 1 10 LEU HA 1 13 ASN HB2 3.400 . 3.400 1.832 1.816 1.845 . 0 0 "[ . 1]" 1
85 1 10 LEU HA 1 13 ASN HB3 2.800 . 2.800 3.101 3.094 3.108 0.308 2 0 "[ . 1]" 1
86 1 10 LEU HA 1 14 LEU H 5.000 . 5.000 3.848 3.827 3.870 . 0 0 "[ . 1]" 1
87 1 10 LEU HB2 1 11 GLY H 3.400 . 3.400 3.133 2.915 3.446 0.046 7 0 "[ . 1]" 1
88 1 10 LEU HB3 1 11 GLY H 3.400 . 3.400 3.213 2.893 3.426 0.026 8 0 "[ . 1]" 1
89 1 10 LEU MD1 1 11 GLY H 5.000 . 5.000 4.079 4.013 4.122 . 0 0 "[ . 1]" 1
90 1 11 GLY H 1 12 LYS H 3.400 . 3.400 2.544 2.522 2.576 . 0 0 "[ . 1]" 1
91 1 11 GLY HA2 1 14 LEU H 5.000 . 5.000 2.701 2.682 2.731 . 0 0 "[ . 1]" 1
92 1 11 GLY HA2 1 14 LEU HB2 3.400 . 3.400 1.858 1.847 1.868 . 0 0 "[ . 1]" 1
93 1 11 GLY HA2 1 14 LEU HB3 2.800 . 2.800 1.919 1.893 1.950 . 0 0 "[ . 1]" 1
94 1 11 GLY HA3 1 12 LYS H 5.000 . 5.000 2.839 2.810 2.856 . 0 0 "[ . 1]" 1
95 1 11 GLY HA3 1 14 LEU H 5.000 . 5.000 3.818 3.799 3.842 . 0 0 "[ . 1]" 1
96 1 11 GLY HA3 1 14 LEU HB2 5.000 . 5.000 3.594 3.584 3.604 . 0 0 "[ . 1]" 1
97 1 11 GLY HA3 1 14 LEU HB3 . . 3.400 3.214 3.204 3.219 . 0 0 "[ . 1]" 1
98 1 12 LYS H 1 12 LYS HD3 2.800 . 2.800 2.813 2.808 2.819 0.019 7 0 "[ . 1]" 1
99 1 12 LYS H 1 13 ASN H 5.000 . 5.000 2.538 2.504 2.573 . 0 0 "[ . 1]" 1
100 1 12 LYS HA 1 13 ASN H 3.400 . 3.400 3.453 3.447 3.458 0.058 2 0 "[ . 1]" 1
101 1 13 ASN H 1 13 ASN QD 3.400 . 3.400 2.807 2.794 2.817 . 0 0 "[ . 1]" 1
102 1 13 ASN H 1 13 ASN HD22 5.000 . 5.000 4.185 4.176 4.196 . 0 0 "[ . 1]" 1
103 1 13 ASN H 1 14 LEU H 3.400 . 3.400 2.420 2.397 2.446 . 0 0 "[ . 1]" 1
104 1 13 ASN HA 1 14 LEU H 5.000 . 5.000 3.486 3.484 3.489 . 0 0 "[ . 1]" 1
105 1 13 ASN HA 1 16 LYS H 5.000 . 5.000 3.764 3.685 3.824 . 0 0 "[ . 1]" 1
106 1 13 ASN HA 1 16 LYS HB2 5.000 . 5.000 3.533 3.348 3.696 . 0 0 "[ . 1]" 1
107 1 13 ASN HA 1 16 LYS HB3 3.400 . 3.400 2.510 2.340 2.734 . 0 0 "[ . 1]" 1
108 1 13 ASN HB2 1 13 ASN QD 3.400 . 3.400 2.127 2.124 2.131 . 0 0 "[ . 1]" 1
109 1 13 ASN HB2 1 13 ASN HD22 3.400 . 3.400 3.422 3.420 3.423 0.023 3 0 "[ . 1]" 1
110 1 13 ASN HB2 1 14 LEU H . . 3.400 2.924 2.904 2.939 . 0 0 "[ . 1]" 1
111 1 13 ASN HB3 1 13 ASN QD 3.400 . 3.400 3.171 3.165 3.179 . 0 0 "[ . 1]" 1
112 1 14 LEU H 1 14 LEU MD1 5.000 . 5.000 3.916 3.901 3.943 . 0 0 "[ . 1]" 1
113 1 14 LEU H 1 15 GLY H 3.400 . 3.400 2.688 2.672 2.717 . 0 0 "[ . 1]" 1
114 1 14 LEU H 1 16 LYS H 5.000 . 5.000 3.966 3.879 4.101 . 0 0 "[ . 1]" 1
115 1 14 LEU HA 1 14 LEU HB2 2.800 . 2.800 2.520 2.509 2.528 . 0 0 "[ . 1]" 1
116 1 14 LEU HA 1 14 LEU HB3 2.800 . 2.800 3.012 3.010 3.017 0.217 5 0 "[ . 1]" 1
117 1 14 LEU HA 1 14 LEU MD1 2.800 . 2.800 2.149 2.133 2.161 . 0 0 "[ . 1]" 1
118 1 14 LEU HA 1 15 GLY H 5.000 . 5.000 3.539 3.537 3.541 . 0 0 "[ . 1]" 1
119 1 14 LEU HA 1 17 LEU H 5.000 . 5.000 3.848 3.789 3.875 . 0 0 "[ . 1]" 1
120 1 14 LEU HA 1 17 LEU HB2 2.800 . 2.800 2.851 2.800 2.879 0.079 2 0 "[ . 1]" 1
121 1 14 LEU HA 1 17 LEU HB3 5.000 . 5.000 3.932 3.804 4.017 . 0 0 "[ . 1]" 1
122 1 14 LEU HB2 1 15 GLY H 3.400 . 3.400 3.563 3.552 3.580 0.180 5 0 "[ . 1]" 1
123 1 14 LEU HB3 1 15 GLY H 2.800 . 2.800 2.214 2.204 2.226 . 0 0 "[ . 1]" 1
124 1 15 GLY H 1 16 LYS H 3.400 . 3.400 2.623 2.563 2.748 . 0 0 "[ . 1]" 1
125 1 15 GLY HA2 1 16 LYS H 5.000 . 5.000 3.578 3.570 3.586 . 0 0 "[ . 1]" 1
126 1 15 GLY HA2 1 18 ALA H 3.400 . 3.400 2.420 2.392 2.471 . 0 0 "[ . 1]" 1
127 1 15 GLY HA2 1 18 ALA MB 5.000 . 5.000 2.026 1.996 2.055 . 0 0 "[ . 1]" 1
128 1 15 GLY HA2 1 19 LYS H 5.000 . 5.000 4.182 4.068 4.330 . 0 0 "[ . 1]" 1
129 1 15 GLY HA3 1 16 LYS H 5.000 . 5.000 2.812 2.781 2.841 . 0 0 "[ . 1]" 1
130 1 15 GLY HA3 1 18 ALA H 3.400 . 3.400 3.736 3.720 3.755 0.355 8 0 "[ . 1]" 1
131 1 15 GLY HA3 1 18 ALA MB 5.000 . 5.000 3.177 3.139 3.206 . 0 0 "[ . 1]" 1
132 1 16 LYS H 1 17 LEU H 3.400 . 3.400 2.569 2.558 2.593 . 0 0 "[ . 1]" 1
133 1 16 LYS H 1 18 ALA H 5.000 . 5.000 3.933 3.908 3.948 . 0 0 "[ . 1]" 1
134 1 16 LYS HA 1 19 LYS HB3 5.000 . 5.000 4.006 3.215 4.778 . 0 0 "[ . 1]" 1
135 1 16 LYS HB3 1 17 LEU H 3.400 . 3.400 2.773 2.739 2.792 . 0 0 "[ . 1]" 1
136 1 16 LYS HD3 1 17 LEU H 3.400 . 3.400 3.294 3.146 3.402 0.002 2 0 "[ . 1]" 1
137 1 17 LEU H 1 17 LEU MD1 5.000 . 5.000 3.083 2.779 4.163 . 0 0 "[ . 1]" 1
138 1 17 LEU H 1 18 ALA H 3.400 . 3.400 2.370 2.360 2.386 . 0 0 "[ . 1]" 1
139 1 17 LEU HA 1 17 LEU HB2 2.800 . 2.800 2.868 2.858 2.874 0.074 3 0 "[ . 1]" 1
140 1 17 LEU HA 1 17 LEU HB3 2.800 . 2.800 2.822 2.813 2.825 0.025 6 0 "[ . 1]" 1
141 1 17 LEU HA 1 17 LEU MD1 2.800 . 2.800 2.164 2.140 2.177 . 0 0 "[ . 1]" 1
142 1 17 LEU HA 1 18 ALA H 5.000 . 5.000 3.532 3.524 3.547 . 0 0 "[ . 1]" 1
143 1 17 LEU HA 1 20 GLN H 2.800 . 2.800 2.944 2.891 3.004 0.204 4 0 "[ . 1]" 1
144 1 17 LEU HA 1 20 GLN HB2 3.400 . 3.400 2.734 2.429 3.048 . 0 0 "[ . 1]" 1
145 1 17 LEU HA 1 20 GLN HB3 2.800 . 2.800 2.596 2.273 2.838 0.038 2 0 "[ . 1]" 1
146 1 17 LEU HB2 1 18 ALA H 2.800 . 2.800 2.999 2.975 3.040 0.240 7 0 "[ . 1]" 1
147 1 17 LEU HB3 1 18 ALA H 3.400 . 3.400 2.922 2.893 2.965 . 0 0 "[ . 1]" 1
148 1 18 ALA H 1 19 LYS H 3.400 . 3.400 2.805 2.661 2.912 . 0 0 "[ . 1]" 1
149 1 18 ALA HA 1 19 LYS H . . 3.400 3.505 3.460 3.552 0.152 4 0 "[ . 1]" 1
150 1 18 ALA HA 1 21 GLN HB2 2.800 . 2.800 2.849 2.830 2.868 0.068 9 0 "[ . 1]" 1
151 1 18 ALA HA 1 21 GLN HB3 3.400 . 3.400 3.175 2.867 3.411 0.011 9 0 "[ . 1]" 1
152 1 19 LYS H 1 19 LYS HB3 2.800 . 2.800 2.506 2.122 3.090 0.290 1 0 "[ . 1]" 1
153 1 19 LYS H 1 19 LYS HD3 2.800 . 2.800 2.897 2.854 2.940 0.140 6 0 "[ . 1]" 1
154 1 19 LYS HA 1 20 GLN H 5.000 . 5.000 3.518 3.498 3.569 . 0 0 "[ . 1]" 1
155 1 19 LYS HA 1 21 GLN H 5.000 . 5.000 3.867 3.801 3.946 . 0 0 "[ . 1]" 1
156 1 19 LYS HA 1 22 LEU H 2.800 . 2.800 2.889 2.855 2.923 0.123 8 0 "[ . 1]" 1
157 1 19 LYS HA 1 22 LEU HB2 5.000 . 5.000 2.640 2.325 3.003 . 0 0 "[ . 1]" 1
158 1 19 LYS HA 1 22 LEU HB3 2.800 . 2.800 2.822 2.803 2.831 0.031 5 0 "[ . 1]" 1
159 1 20 GLN H 1 20 GLN HG2 5.000 . 5.000 4.408 4.348 4.629 . 0 0 "[ . 1]" 1
160 1 20 GLN H 1 20 GLN HG3 5.000 . 5.000 4.587 4.372 4.658 . 0 0 "[ . 1]" 1
161 1 20 GLN H 1 21 GLN H 2.800 . 2.800 2.434 2.383 2.578 . 0 0 "[ . 1]" 1
162 1 20 GLN HA 1 20 GLN HG2 3.400 . 3.400 2.391 2.184 3.424 0.024 4 0 "[ . 1]" 1
163 1 20 GLN HA 1 20 GLN HG3 3.400 . 3.400 3.285 2.207 3.431 0.031 9 0 "[ . 1]" 1
164 1 20 GLN HA 1 21 GLN H 5.000 . 5.000 3.465 3.452 3.479 . 0 0 "[ . 1]" 1
165 1 20 GLN HA 1 23 ALA H 5.000 . 5.000 3.724 3.639 3.773 . 0 0 "[ . 1]" 1
166 1 20 GLN HA 1 23 ALA MB 5.000 . 5.000 2.778 2.505 2.997 . 0 0 "[ . 1]" 1
167 1 20 GLN HB2 1 20 GLN HG2 2.800 . 2.800 2.757 2.702 2.922 0.122 4 0 "[ . 1]" 1
168 1 21 GLN H 1 21 GLN HG3 5.000 . 5.000 4.232 4.040 4.364 . 0 0 "[ . 1]" 1
169 1 21 GLN H 1 22 LEU H 3.400 . 3.400 2.475 2.440 2.517 . 0 0 "[ . 1]" 1
170 1 21 GLN HA 1 21 GLN HG3 2.800 . 2.800 2.399 2.203 2.642 . 0 0 "[ . 1]" 1
171 1 21 GLN HA 1 24 LYS HB3 3.400 . 3.400 3.328 3.132 3.410 0.010 9 0 "[ . 1]" 1
172 1 21 GLN HB2 1 21 GLN HG3 2.800 . 2.800 2.568 2.324 2.898 0.098 10 0 "[ . 1]" 1
173 1 21 GLN HB2 1 22 LEU H 5.000 . 5.000 3.584 3.359 3.746 . 0 0 "[ . 1]" 1
174 1 21 GLN HB3 1 21 GLN HG3 2.800 . 2.800 2.934 2.803 3.006 0.206 3 0 "[ . 1]" 1
175 1 21 GLN HB3 1 22 LEU H 5.000 . 5.000 2.623 2.500 2.749 . 0 0 "[ . 1]" 1
176 1 21 GLN HE21 1 21 GLN HG3 2.800 . 2.800 2.426 2.240 2.828 0.028 10 0 "[ . 1]" 1
177 1 21 GLN HG3 1 22 LEU H 5.000 . 5.000 4.798 4.459 5.022 0.022 7 0 "[ . 1]" 1
178 1 22 LEU H 1 22 LEU MD1 5.000 . 5.000 3.818 3.636 4.133 . 0 0 "[ . 1]" 1
179 1 22 LEU H 1 23 ALA H 3.400 . 3.400 2.728 2.595 2.874 . 0 0 "[ . 1]" 1
180 1 22 LEU H 1 24 LYS H 5.000 . 5.000 4.320 4.079 4.587 . 0 0 "[ . 1]" 1
181 1 22 LEU HA 1 22 LEU HB2 2.800 . 2.800 2.629 2.603 2.672 . 0 0 "[ . 1]" 1
182 1 22 LEU HA 1 22 LEU MD1 2.800 . 2.800 2.149 2.134 2.156 . 0 0 "[ . 1]" 1
183 1 22 LEU HA 1 25 LEU H 5.000 . 5.000 3.460 3.280 4.012 . 0 0 "[ . 1]" 1
184 1 22 LEU HA 1 25 LEU HB2 5.000 . 5.000 3.054 2.389 4.023 . 0 0 "[ . 1]" 1
185 1 22 LEU HA 1 25 LEU HB3 2.800 . 2.800 2.808 2.787 2.819 0.019 5 0 "[ . 1]" 1
186 1 22 LEU HB2 1 23 ALA H 3.400 . 3.400 3.428 3.403 3.442 0.042 5 0 "[ . 1]" 1
187 1 22 LEU HB3 1 23 ALA H 2.800 . 2.800 2.237 2.181 2.381 . 0 0 "[ . 1]" 1
188 1 23 ALA H 1 24 LYS H 3.400 . 3.400 3.021 2.951 3.129 . 0 0 "[ . 1]" 1
189 1 24 LYS H 1 24 LYS HA 2.800 . 2.800 2.814 2.795 2.825 0.025 1 0 "[ . 1]" 1
190 1 24 LYS H 1 24 LYS HB3 3.400 . 3.400 2.575 2.459 2.668 . 0 0 "[ . 1]" 1
191 1 24 LYS H 1 24 LYS HD2 5.000 . 5.000 4.923 4.792 4.994 . 0 0 "[ . 1]" 1
192 1 24 LYS H 1 24 LYS HD3 5.000 . 5.000 4.771 4.498 5.012 0.012 3 0 "[ . 1]" 1
193 1 24 LYS H 1 25 LEU H 3.400 . 3.400 2.736 2.649 2.897 . 0 0 "[ . 1]" 1
194 1 24 LYS HA 1 24 LYS HD2 5.000 . 5.000 4.552 4.465 4.636 . 0 0 "[ . 1]" 1
195 1 24 LYS HA 1 24 LYS HD3 5.000 . 5.000 4.084 3.698 4.538 . 0 0 "[ . 1]" 1
196 1 24 LYS HA 1 25 LEU H 5.000 . 5.000 3.553 3.525 3.572 . 0 0 "[ . 1]" 1
197 1 24 LYS HB3 1 24 LYS HD2 2.800 . 2.800 2.531 2.337 2.806 0.006 3 0 "[ . 1]" 1
198 1 24 LYS HB3 1 24 LYS HD3 2.800 . 2.800 2.479 2.331 2.633 . 0 0 "[ . 1]" 1
199 1 24 LYS HB3 1 25 LEU H 5.000 . 5.000 2.446 2.097 2.720 . 0 0 "[ . 1]" 1
200 1 25 LEU H 1 25 LEU HA 2.800 . 2.800 2.806 2.782 2.830 0.030 10 0 "[ . 1]" 1
201 1 25 LEU H 1 25 LEU MD1 5.000 . 5.000 3.675 3.210 4.144 . 0 0 "[ . 1]" 1
202 1 25 LEU HA 1 25 LEU HB2 2.800 . 2.800 2.643 2.542 2.778 . 0 0 "[ . 1]" 1
203 1 25 LEU HA 1 25 LEU HB3 2.800 . 2.800 2.969 2.916 2.994 0.194 6 0 "[ . 1]" 1
204 1 25 LEU HA 1 25 LEU MD1 3.400 . 3.400 2.241 2.195 2.255 . 0 0 "[ . 1]" 1
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