NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
614810 |
5ua6   |
30217 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_5ua6
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 174
_Distance_constraint_stats_list.Viol_count 248
_Distance_constraint_stats_list.Viol_total 131.382
_Distance_constraint_stats_list.Viol_max 0.202
_Distance_constraint_stats_list.Viol_rms 0.0263
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0076
_Distance_constraint_stats_list.Viol_average_violations_only 0.0530
_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 GLY 0.000 0.000 . 0 "[ . 1]"
1 2 VAL 0.000 0.000 . 0 "[ . 1]"
1 3 VAL 0.022 0.009 1 0 "[ . 1]"
1 4 ASP 0.282 0.041 10 0 "[ . 1]"
1 5 ILE 0.000 0.000 . 0 "[ . 1]"
1 6 LEU 1.178 0.090 3 0 "[ . 1]"
1 7 LYS 1.418 0.125 7 0 "[ . 1]"
1 8 GLY 1.128 0.067 7 0 "[ . 1]"
1 9 ALA 0.000 0.000 . 0 "[ . 1]"
1 10 ALA 0.221 0.024 6 0 "[ . 1]"
1 11 LYS 0.330 0.071 5 0 "[ . 1]"
1 12 ASP 1.748 0.143 8 0 "[ . 1]"
1 13 ILE 0.090 0.061 10 0 "[ . 1]"
1 14 ALA 1.421 0.143 8 0 "[ . 1]"
1 15 GLY 0.488 0.084 10 0 "[ . 1]"
1 16 HIS 1.062 0.100 10 0 "[ . 1]"
1 17 LEU 3.337 0.162 10 0 "[ . 1]"
1 18 ALA 0.846 0.057 10 0 "[ . 1]"
1 19 SER 0.795 0.098 8 0 "[ . 1]"
1 20 LYS 1.994 0.202 4 0 "[ . 1]"
1 21 VAL 0.121 0.039 2 0 "[ . 1]"
1 22 MET 0.919 0.100 7 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 1 GLY HA2 1 2 VAL H 5.000 . 5.000 2.979 2.178 3.539 . 0 0 "[ . 1]" 1
2 1 1 GLY HA2 1 3 VAL H 5.000 . 5.000 4.084 3.613 4.413 . 0 0 "[ . 1]" 1
3 1 1 GLY HA3 1 2 VAL H 3.400 . 3.400 2.575 2.166 3.156 . 0 0 "[ . 1]" 1
4 1 1 GLY HA3 1 3 VAL H 5.000 . 5.000 3.618 3.100 4.279 . 0 0 "[ . 1]" 1
5 1 2 VAL H 1 2 VAL HB 3.400 . 3.400 2.551 2.414 2.756 . 0 0 "[ . 1]" 1
6 1 2 VAL H 1 3 VAL H 5.000 . 5.000 2.712 2.482 2.801 . 0 0 "[ . 1]" 1
7 1 2 VAL HA 1 3 VAL H 5.000 . 5.000 3.476 3.474 3.480 . 0 0 "[ . 1]" 1
8 1 2 VAL HA 1 4 ASP H 5.000 . 5.000 4.697 4.526 4.848 . 0 0 "[ . 1]" 1
9 1 2 VAL HA 1 5 ILE H 5.000 . 5.000 3.472 3.249 3.590 . 0 0 "[ . 1]" 1
10 1 2 VAL HA 1 5 ILE HB 3.400 . 3.400 2.715 2.329 3.034 . 0 0 "[ . 1]" 1
11 1 2 VAL HA 1 6 LEU H 5.000 . 5.000 4.509 4.081 4.939 . 0 0 "[ . 1]" 1
12 1 2 VAL HB 1 3 VAL H 5.000 . 5.000 3.390 2.937 4.092 . 0 0 "[ . 1]" 1
13 1 3 VAL H 1 3 VAL HB 2.800 . 2.800 2.570 2.489 2.712 . 0 0 "[ . 1]" 1
14 1 3 VAL H 1 4 ASP H 3.400 . 3.400 2.767 2.661 2.875 . 0 0 "[ . 1]" 1
15 1 3 VAL HA 1 4 ASP H 5.000 . 5.000 3.574 3.572 3.576 . 0 0 "[ . 1]" 1
16 1 3 VAL HA 1 6 LEU H 5.000 . 5.000 3.533 3.418 3.677 . 0 0 "[ . 1]" 1
17 1 3 VAL HA 1 6 LEU HB2 5.000 . 5.000 4.845 4.531 4.988 . 0 0 "[ . 1]" 1
18 1 3 VAL HA 1 6 LEU HB3 . . 3.400 3.264 2.890 3.409 0.009 1 0 "[ . 1]" 1
19 1 3 VAL HA 1 7 LYS H 5.000 . 5.000 4.512 4.142 4.872 . 0 0 "[ . 1]" 1
20 1 3 VAL HB 1 4 ASP H 3.400 . 3.400 2.296 2.270 2.329 . 0 0 "[ . 1]" 1
21 1 3 VAL MG1 1 4 ASP H 5.000 . 5.000 3.298 3.128 3.514 . 0 0 "[ . 1]" 1
22 1 4 ASP H 1 4 ASP HB3 2.800 . 2.800 2.425 2.380 2.480 . 0 0 "[ . 1]" 1
23 1 4 ASP HA 1 4 ASP HB3 2.800 . 2.800 2.510 2.481 2.526 . 0 0 "[ . 1]" 1
24 1 4 ASP HA 1 5 ILE H 5.000 . 5.000 3.513 3.487 3.534 . 0 0 "[ . 1]" 1
25 1 4 ASP HA 1 6 LEU H 5.000 . 5.000 4.197 3.864 4.541 . 0 0 "[ . 1]" 1
26 1 4 ASP HA 1 7 LYS H 5.000 . 5.000 3.248 3.100 3.430 . 0 0 "[ . 1]" 1
27 1 4 ASP HA 1 7 LYS HB3 5.000 . 5.000 3.850 3.609 4.301 . 0 0 "[ . 1]" 1
28 1 4 ASP HA 1 7 LYS HD3 5.000 . 5.000 3.579 2.827 4.753 . 0 0 "[ . 1]" 1
29 1 4 ASP HA 1 8 GLY H 5.000 . 5.000 5.028 5.015 5.041 0.041 10 0 "[ . 1]" 1
30 1 5 ILE H 1 5 ILE HB 2.800 . 2.800 2.482 2.349 2.668 . 0 0 "[ . 1]" 1
31 1 5 ILE H 1 5 ILE MD 5.000 . 5.000 3.527 3.422 3.602 . 0 0 "[ . 1]" 1
32 1 5 ILE H 1 5 ILE HG12 5.000 . 5.000 3.046 2.014 3.735 . 0 0 "[ . 1]" 1
33 1 5 ILE H 1 5 ILE HG13 3.400 . 3.400 2.520 1.864 3.288 . 0 0 "[ . 1]" 1
34 1 5 ILE H 1 6 LEU H 3.400 . 3.400 2.650 2.567 2.724 . 0 0 "[ . 1]" 1
35 1 5 ILE HA 1 5 ILE HG12 3.400 . 3.400 2.590 2.470 2.833 . 0 0 "[ . 1]" 1
36 1 5 ILE HA 1 6 LEU H 5.000 . 5.000 3.531 3.489 3.564 . 0 0 "[ . 1]" 1
37 1 5 ILE HB 1 6 LEU H 3.400 . 3.400 2.729 2.569 2.905 . 0 0 "[ . 1]" 1
38 1 5 ILE MG 1 6 LEU H 5.000 . 5.000 3.482 3.157 3.857 . 0 0 "[ . 1]" 1
39 1 6 LEU H 1 6 LEU HB2 . . 3.400 3.460 3.418 3.490 0.090 3 0 "[ . 1]" 1
40 1 6 LEU H 1 6 LEU HB3 2.800 . 2.800 2.156 2.131 2.183 . 0 0 "[ . 1]" 1
41 1 6 LEU H 1 6 LEU MD1 5.000 . 5.000 4.106 4.066 4.151 . 0 0 "[ . 1]" 1
42 1 6 LEU H 1 6 LEU MD2 5.000 . 5.000 3.625 3.496 3.819 . 0 0 "[ . 1]" 1
43 1 6 LEU H 1 6 LEU HG 3.400 . 3.400 3.072 2.919 3.269 . 0 0 "[ . 1]" 1
44 1 6 LEU H 1 7 LYS H 3.400 . 3.400 2.509 2.437 2.581 . 0 0 "[ . 1]" 1
45 1 6 LEU HA 1 6 LEU HB2 2.800 . 2.800 2.257 2.241 2.270 . 0 0 "[ . 1]" 1
46 1 6 LEU HA 1 6 LEU MD2 5.000 3.400 5.000 4.116 4.084 4.134 . 0 0 "[ . 1]" 1
47 1 6 LEU HA 1 7 LYS H 5.000 . 5.000 3.527 3.516 3.545 . 0 0 "[ . 1]" 1
48 1 6 LEU HA 1 10 ALA H 5.000 . 5.000 5.001 4.966 5.014 0.014 9 0 "[ . 1]" 1
49 1 6 LEU HB2 1 6 LEU MD2 3.400 . 3.400 2.482 2.391 2.546 . 0 0 "[ . 1]" 1
50 1 6 LEU HB2 1 8 GLY H 5.000 . 5.000 5.050 5.041 5.061 0.061 7 0 "[ . 1]" 1
51 1 7 LYS H 1 7 LYS HB3 3.400 . 3.400 3.397 3.289 3.525 0.125 7 0 "[ . 1]" 1
52 1 7 LYS H 1 7 LYS HD3 3.400 . 3.400 2.737 2.528 3.140 . 0 0 "[ . 1]" 1
53 1 7 LYS H 1 7 LYS HG3 5.000 . 5.000 3.987 3.341 4.248 . 0 0 "[ . 1]" 1
54 1 7 LYS H 1 8 GLY H 3.400 . 3.400 2.657 2.621 2.728 . 0 0 "[ . 1]" 1
55 1 7 LYS HA 1 7 LYS HB3 2.800 . 2.800 2.725 2.402 2.854 0.054 6 0 "[ . 1]" 1
56 1 7 LYS HA 1 7 LYS HD3 3.400 . 3.400 2.931 2.293 3.292 . 0 0 "[ . 1]" 1
57 1 7 LYS HA 1 8 GLY H 5.000 . 5.000 3.348 3.326 3.378 . 0 0 "[ . 1]" 1
58 1 7 LYS HA 1 9 ALA H 5.000 . 5.000 4.214 4.057 4.325 . 0 0 "[ . 1]" 1
59 1 7 LYS HA 1 10 ALA H 5.000 . 5.000 3.064 2.996 3.189 . 0 0 "[ . 1]" 1
60 1 7 LYS HA 1 10 ALA MB 5.000 . 5.000 2.209 2.067 2.601 . 0 0 "[ . 1]" 1
61 1 7 LYS HA 1 11 LYS H 5.000 . 5.000 4.330 3.907 4.825 . 0 0 "[ . 1]" 1
62 1 7 LYS HB3 1 7 LYS HD3 3.400 . 3.400 3.455 3.245 3.508 0.108 2 0 "[ . 1]" 1
63 1 7 LYS HB3 1 7 LYS HE2 5.000 . 5.000 4.606 4.016 5.008 0.008 6 0 "[ . 1]" 1
64 1 7 LYS HB3 1 7 LYS HE3 5.000 . 5.000 4.558 3.763 4.809 . 0 0 "[ . 1]" 1
65 1 7 LYS HB3 1 8 GLY H 5.000 3.400 5.000 3.797 3.564 4.254 . 0 0 "[ . 1]" 1
66 1 7 LYS HB3 1 10 ALA H 5.000 . 5.000 5.016 5.007 5.024 0.024 6 0 "[ . 1]" 1
67 1 7 LYS HD3 1 8 GLY H 5.000 . 5.000 4.982 4.810 5.025 0.025 7 0 "[ . 1]" 1
68 1 8 GLY H 1 8 GLY HA2 2.800 . 2.800 2.827 2.794 2.867 0.067 7 0 "[ . 1]" 1
69 1 8 GLY H 1 8 GLY HA3 2.800 . 2.800 2.305 2.303 2.310 . 0 0 "[ . 1]" 1
70 1 8 GLY HA2 1 9 ALA H 5.000 . 5.000 3.556 3.521 3.572 . 0 0 "[ . 1]" 1
71 1 8 GLY HA3 1 9 ALA H 5.000 . 5.000 2.741 2.666 2.872 . 0 0 "[ . 1]" 1
72 1 9 ALA H 1 9 ALA MB 3.400 . 3.400 2.242 2.206 2.256 . 0 0 "[ . 1]" 1
73 1 9 ALA H 1 10 ALA H 2.800 . 2.800 2.440 2.426 2.457 . 0 0 "[ . 1]" 1
74 1 9 ALA H 1 11 LYS H 5.000 . 5.000 4.367 4.176 4.508 . 0 0 "[ . 1]" 1
75 1 9 ALA HA 1 10 ALA H 5.000 . 5.000 3.503 3.498 3.508 . 0 0 "[ . 1]" 1
76 1 9 ALA HA 1 12 ASP H 5.000 . 5.000 3.195 2.984 3.376 . 0 0 "[ . 1]" 1
77 1 9 ALA HA 1 12 ASP HB2 5.000 . 5.000 2.964 2.448 4.208 . 0 0 "[ . 1]" 1
78 1 9 ALA HA 1 12 ASP HB3 5.000 . 5.000 3.054 2.348 3.856 . 0 0 "[ . 1]" 1
79 1 9 ALA HA 1 13 ILE H 5.000 . 5.000 4.003 3.294 4.703 . 0 0 "[ . 1]" 1
80 1 10 ALA H 1 10 ALA MB 2.800 . 2.800 2.223 2.196 2.235 . 0 0 "[ . 1]" 1
81 1 10 ALA H 1 11 LYS H 3.400 . 3.400 2.856 2.719 2.945 . 0 0 "[ . 1]" 1
82 1 11 LYS H 1 11 LYS HB3 3.400 . 3.400 2.713 2.155 3.471 0.071 5 0 "[ . 1]" 1
83 1 11 LYS H 1 11 LYS HD2 3.400 . 3.400 3.381 3.201 3.421 0.021 7 0 "[ . 1]" 1
84 1 11 LYS H 1 11 LYS HG2 5.000 . 5.000 3.069 1.812 4.405 . 0 0 "[ . 1]" 1
85 1 11 LYS H 1 11 LYS HG3 5.000 . 5.000 3.569 2.789 4.615 . 0 0 "[ . 1]" 1
86 1 11 LYS HA 1 11 LYS HD2 5.000 4.000 5.000 4.506 3.949 4.738 0.051 7 0 "[ . 1]" 1
87 1 11 LYS HA 1 12 ASP H 5.000 . 5.000 3.516 3.495 3.557 . 0 0 "[ . 1]" 1
88 1 11 LYS HA 1 13 ILE H 5.000 . 5.000 4.647 4.519 4.807 . 0 0 "[ . 1]" 1
89 1 11 LYS HA 1 14 ALA H 5.000 . 5.000 3.595 3.484 3.703 . 0 0 "[ . 1]" 1
90 1 11 LYS HB3 1 12 ASP H 5.000 . 5.000 3.651 3.035 4.046 . 0 0 "[ . 1]" 1
91 1 12 ASP H 1 12 ASP HB2 3.400 . 3.400 2.355 2.207 3.479 0.079 9 0 "[ . 1]" 1
92 1 12 ASP H 1 12 ASP HB3 2.800 . 2.800 2.768 2.164 2.844 0.044 7 0 "[ . 1]" 1
93 1 12 ASP H 1 13 ILE H 3.400 . 3.400 2.611 2.552 2.774 . 0 0 "[ . 1]" 1
94 1 12 ASP HA 1 13 ILE H 5.000 . 5.000 3.553 3.550 3.556 . 0 0 "[ . 1]" 1
95 1 12 ASP HA 1 14 ALA H 5.000 . 5.000 3.728 3.580 3.917 . 0 0 "[ . 1]" 1
96 1 12 ASP HA 1 15 GLY H 5.000 . 5.000 2.773 2.586 3.044 . 0 0 "[ . 1]" 1
97 1 12 ASP HB2 1 13 ILE H 5.000 . 5.000 3.498 3.423 3.867 . 0 0 "[ . 1]" 1
98 1 12 ASP HB2 1 14 ALA H 5.000 . 5.000 5.127 5.112 5.143 0.143 8 0 "[ . 1]" 1
99 1 12 ASP HB3 1 13 ILE H 5.000 . 5.000 2.533 2.412 3.491 . 0 0 "[ . 1]" 1
100 1 12 ASP HB3 1 14 ALA H 5.000 . 5.000 4.591 4.526 5.086 0.086 9 0 "[ . 1]" 1
101 1 13 ILE H 1 13 ILE HB 2.800 . 2.800 2.491 2.389 2.702 . 0 0 "[ . 1]" 1
102 1 13 ILE H 1 13 ILE MD 5.000 . 5.000 3.379 3.300 3.504 . 0 0 "[ . 1]" 1
103 1 13 ILE H 1 13 ILE HG13 5.000 . 5.000 2.113 1.798 2.316 0.002 3 0 "[ . 1]" 1
104 1 13 ILE H 1 14 ALA H 2.800 . 2.800 2.631 2.524 2.662 . 0 0 "[ . 1]" 1
105 1 13 ILE HA 1 13 ILE HG13 3.400 . 3.400 2.832 2.658 3.212 . 0 0 "[ . 1]" 1
106 1 13 ILE HA 1 14 ALA H 5.000 . 5.000 3.442 3.428 3.449 . 0 0 "[ . 1]" 1
107 1 13 ILE HA 1 16 HIS H 5.000 . 5.000 4.765 4.413 4.894 . 0 0 "[ . 1]" 1
108 1 13 ILE HA 1 16 HIS HB3 5.000 . 5.000 3.946 3.576 4.181 . 0 0 "[ . 1]" 1
109 1 13 ILE HA 1 16 HIS HD2 5.000 . 5.000 4.599 4.378 5.000 . 0 0 "[ . 1]" 1
110 1 13 ILE HA 1 17 LEU H 5.000 . 5.000 3.804 3.648 4.219 . 0 0 "[ . 1]" 1
111 1 13 ILE HA 1 17 LEU HB3 5.000 . 5.000 4.953 4.601 5.061 0.061 10 0 "[ . 1]" 1
112 1 13 ILE HB 1 14 ALA H 3.400 . 3.400 2.975 2.951 3.009 . 0 0 "[ . 1]" 1
113 1 13 ILE MG 1 14 ALA H 5.000 . 5.000 3.664 3.552 3.899 . 0 0 "[ . 1]" 1
114 1 14 ALA H 1 14 ALA MB 3.400 . 3.400 2.332 2.272 2.377 . 0 0 "[ . 1]" 1
115 1 14 ALA H 1 15 GLY H 5.000 . 5.000 2.101 2.062 2.143 . 0 0 "[ . 1]" 1
116 1 14 ALA HA 1 15 GLY H 5.000 . 5.000 3.457 3.453 3.461 . 0 0 "[ . 1]" 1
117 1 14 ALA HA 1 17 LEU H 5.000 . 5.000 4.380 3.707 4.505 . 0 0 "[ . 1]" 1
118 1 14 ALA HA 1 17 LEU HB2 3.400 . 3.400 3.328 3.275 3.455 0.055 8 0 "[ . 1]" 1
119 1 14 ALA HA 1 17 LEU HB3 5.000 . 5.000 4.437 2.288 4.771 . 0 0 "[ . 1]" 1
120 1 14 ALA MB 1 15 GLY H 5.000 . 5.000 2.919 2.879 2.963 . 0 0 "[ . 1]" 1
121 1 15 GLY H 1 16 HIS H 5.000 . 5.000 2.519 2.455 2.614 . 0 0 "[ . 1]" 1
122 1 15 GLY H 1 17 LEU H 3.400 . 3.400 3.449 3.440 3.484 0.084 10 0 "[ . 1]" 1
123 1 15 GLY HA2 1 16 HIS H 5.000 . 5.000 3.579 3.568 3.583 . 0 0 "[ . 1]" 1
124 1 15 GLY HA2 1 18 ALA H 5.000 . 5.000 3.398 3.352 3.578 . 0 0 "[ . 1]" 1
125 1 15 GLY HA3 1 16 HIS H 5.000 . 5.000 2.549 2.534 2.561 . 0 0 "[ . 1]" 1
126 1 15 GLY HA3 1 17 LEU H 5.000 . 5.000 4.399 4.176 4.448 . 0 0 "[ . 1]" 1
127 1 16 HIS H 1 16 HIS HB3 2.800 . 2.800 2.373 2.350 2.460 . 0 0 "[ . 1]" 1
128 1 16 HIS H 1 16 HIS HD2 5.000 . 5.000 5.059 5.020 5.100 0.100 10 0 "[ . 1]" 1
129 1 16 HIS H 1 17 LEU H 2.800 . 2.800 2.776 2.672 2.795 . 0 0 "[ . 1]" 1
130 1 16 HIS HA 1 16 HIS HD2 5.000 . 5.000 4.760 4.335 4.821 . 0 0 "[ . 1]" 1
131 1 16 HIS HA 1 17 LEU H 5.000 . 5.000 3.536 3.491 3.544 . 0 0 "[ . 1]" 1
132 1 16 HIS HA 1 19 SER H 5.000 . 5.000 3.631 3.447 3.835 . 0 0 "[ . 1]" 1
133 1 16 HIS HB3 1 17 LEU H 3.400 . 3.400 2.712 2.681 2.811 . 0 0 "[ . 1]" 1
134 1 16 HIS HB3 1 18 ALA H 5.000 . 5.000 5.047 5.031 5.057 0.057 10 0 "[ . 1]" 1
135 1 17 LEU H 1 17 LEU HB3 3.400 . 3.400 3.357 2.007 3.517 0.117 10 0 "[ . 1]" 1
136 1 17 LEU H 1 17 LEU MD1 5.000 . 5.000 3.663 1.787 4.170 0.013 10 0 "[ . 1]" 1
137 1 17 LEU H 1 17 LEU HG . . 3.400 3.541 3.531 3.562 0.162 10 0 "[ . 1]" 1
138 1 17 LEU H 1 18 ALA H 3.400 . 3.400 2.576 2.517 2.731 . 0 0 "[ . 1]" 1
139 1 17 LEU H 1 19 SER H 5.000 . 5.000 4.031 3.859 4.252 . 0 0 "[ . 1]" 1
140 1 17 LEU HA 1 17 LEU MD1 3.400 . 3.400 2.299 2.198 2.715 . 0 0 "[ . 1]" 1
141 1 17 LEU HA 1 18 ALA H 5.000 . 5.000 3.531 3.510 3.544 . 0 0 "[ . 1]" 1
142 1 17 LEU HA 1 19 SER H 5.000 . 5.000 4.031 3.610 4.807 . 0 0 "[ . 1]" 1
143 1 17 LEU HA 1 20 LYS H 5.000 . 5.000 3.363 3.074 4.010 . 0 0 "[ . 1]" 1
144 1 17 LEU HA 1 20 LYS HB3 5.000 . 5.000 3.606 3.071 4.738 . 0 0 "[ . 1]" 1
145 1 17 LEU HB2 1 18 ALA H 5.000 . 5.000 2.773 2.593 4.222 . 0 0 "[ . 1]" 1
146 1 17 LEU HB3 1 18 ALA H 3.400 . 3.400 3.420 3.287 3.446 0.046 10 0 "[ . 1]" 1
147 1 18 ALA H 1 18 ALA MB 3.400 . 3.400 2.224 2.180 2.245 . 0 0 "[ . 1]" 1
148 1 18 ALA H 1 19 SER H . . 3.400 2.691 2.540 2.813 . 0 0 "[ . 1]" 1
149 1 18 ALA HA 1 22 MET H 5.000 . 5.000 4.825 4.329 5.017 0.017 5 0 "[ . 1]" 1
150 1 18 ALA MB 1 19 SER H 5.000 . 5.000 2.729 2.349 2.943 . 0 0 "[ . 1]" 1
151 1 19 SER H 1 19 SER HA 2.800 . 2.800 2.845 2.741 2.898 0.098 8 0 "[ . 1]" 1
152 1 19 SER H 1 19 SER HB3 3.400 . 3.400 2.828 2.701 3.159 . 0 0 "[ . 1]" 1
153 1 19 SER HA 1 19 SER HB2 2.800 . 2.800 2.612 2.575 2.737 . 0 0 "[ . 1]" 1
154 1 19 SER HA 1 22 MET H 5.000 . 5.000 3.084 2.778 3.309 . 0 0 "[ . 1]" 1
155 1 19 SER HB2 1 20 LYS H 5.000 . 5.000 3.698 3.288 3.866 . 0 0 "[ . 1]" 1
156 1 19 SER HB3 1 20 LYS H 5.000 . 5.000 3.036 2.527 4.204 . 0 0 "[ . 1]" 1
157 1 19 SER HB3 1 22 MET H 5.000 . 5.000 5.028 5.015 5.045 0.045 10 0 "[ . 1]" 1
158 1 20 LYS H 1 20 LYS HA 2.800 . 2.800 2.774 2.753 2.795 . 0 0 "[ . 1]" 1
159 1 20 LYS H 1 20 LYS HB3 2.800 . 2.800 2.726 2.425 2.809 0.009 9 0 "[ . 1]" 1
160 1 20 LYS H 1 20 LYS HG3 5.000 . 5.000 4.281 4.216 4.442 . 0 0 "[ . 1]" 1
161 1 20 LYS H 1 21 VAL H 2.800 . 2.800 2.805 2.801 2.809 0.009 2 0 "[ . 1]" 1
162 1 20 LYS H 1 21 VAL MG1 5.000 . 5.000 3.786 3.724 3.850 . 0 0 "[ . 1]" 1
163 1 20 LYS H 1 22 MET H 5.000 . 5.000 3.862 3.655 4.031 . 0 0 "[ . 1]" 1
164 1 20 LYS HA 1 20 LYS HB3 . . 2.800 2.993 2.988 3.002 0.202 4 0 "[ . 1]" 1
165 1 20 LYS HA 1 20 LYS HG3 2.800 . 2.800 2.423 2.312 2.663 . 0 0 "[ . 1]" 1
166 1 20 LYS HB3 1 20 LYS HE3 5.000 . 5.000 3.602 2.461 4.913 . 0 0 "[ . 1]" 1
167 1 20 LYS HB3 1 21 VAL H 3.400 . 3.400 2.543 2.413 2.731 . 0 0 "[ . 1]" 1
168 1 21 VAL H 1 21 VAL HB 2.800 . 2.800 2.764 2.682 2.839 0.039 2 0 "[ . 1]" 1
169 1 21 VAL H 1 22 MET H . . 2.800 2.425 2.283 2.552 . 0 0 "[ . 1]" 1
170 1 21 VAL MG1 1 22 MET H 5.000 . 5.000 2.393 2.120 2.675 . 0 0 "[ . 1]" 1
171 1 21 VAL MG2 1 22 MET H 5.000 . 5.000 3.723 3.567 3.879 . 0 0 "[ . 1]" 1
172 1 22 MET H 1 22 MET HG2 3.400 . 3.400 3.387 3.341 3.413 0.013 10 0 "[ . 1]" 1
173 1 22 MET H 1 22 MET HG3 3.400 . 3.400 2.591 2.186 3.006 . 0 0 "[ . 1]" 1
174 1 22 MET HA 1 22 MET HG3 3.400 . 3.400 3.445 3.337 3.500 0.100 7 0 "[ . 1]" 1
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