NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
613271 |
5u9x   |
30215 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_5u9x
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 215
_Distance_constraint_stats_list.Viol_count 280
_Distance_constraint_stats_list.Viol_total 147.521
_Distance_constraint_stats_list.Viol_max 0.198
_Distance_constraint_stats_list.Viol_rms 0.0260
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0069
_Distance_constraint_stats_list.Viol_average_violations_only 0.0527
_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 1.128 0.194 3 0 "[ . 1]"
1 3 VAL 0.000 0.000 . 0 "[ . 1]"
1 4 ASP 0.000 0.000 . 0 "[ . 1]"
1 5 ILE 0.015 0.007 5 0 "[ . 1]"
1 6 LEU 0.028 0.016 2 0 "[ . 1]"
1 7 LYS 2.550 0.122 1 0 "[ . 1]"
1 8 GLY 0.637 0.053 3 0 "[ . 1]"
1 9 ALA 0.513 0.053 3 0 "[ . 1]"
1 10 ALA 0.132 0.039 10 0 "[ . 1]"
1 11 LYS 1.983 0.198 10 0 "[ . 1]"
1 12 ASP 0.093 0.035 2 0 "[ . 1]"
1 13 ILE 0.204 0.134 6 0 "[ . 1]"
1 14 ALA 0.000 0.000 . 0 "[ . 1]"
1 15 GLY 0.051 0.024 10 0 "[ . 1]"
1 16 HIS 0.489 0.069 7 0 "[ . 1]"
1 17 LEU 2.399 0.192 2 0 "[ . 1]"
1 18 ALA 0.236 0.065 5 0 "[ . 1]"
1 19 SER 0.692 0.071 4 0 "[ . 1]"
1 20 LYS 1.150 0.104 1 0 "[ . 1]"
1 21 VAL 1.302 0.090 1 0 "[ . 1]"
1 22 MET 1.030 0.090 1 0 "[ . 1]"
1 23 ASN 2.441 0.151 3 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 5.500 . 5.500 2.797 2.159 3.582 . 0 0 "[ . 1]" 1
2 1 1 GLY HA3 1 2 VAL H 5.500 . 5.500 3.018 2.178 3.573 . 0 0 "[ . 1]" 1
3 1 1 GLY HA3 1 3 VAL H 5.500 . 5.500 4.139 3.507 4.717 . 0 0 "[ . 1]" 1
4 1 2 VAL H 1 2 VAL HB . . 3.400 3.424 2.715 3.529 0.129 1 0 "[ . 1]" 1
5 1 2 VAL H 1 3 VAL H 5.500 . 5.500 2.590 2.512 2.780 . 0 0 "[ . 1]" 1
6 1 2 VAL HA 1 2 VAL HB . . 2.800 2.640 2.372 2.994 0.194 3 0 "[ . 1]" 1
7 1 2 VAL HA 1 2 VAL MG1 3.400 . 3.400 2.253 2.217 2.424 . 0 0 "[ . 1]" 1
8 1 2 VAL HA 1 3 VAL H 5.500 . 5.500 3.523 3.501 3.558 . 0 0 "[ . 1]" 1
9 1 2 VAL HA 1 4 ASP H 5.500 . 5.500 4.146 3.930 4.390 . 0 0 "[ . 1]" 1
10 1 2 VAL HA 1 5 ILE H 3.400 . 3.400 3.367 3.210 3.407 0.007 5 0 "[ . 1]" 1
11 1 2 VAL HA 1 5 ILE HB 5.500 . 5.500 2.982 2.569 3.408 . 0 0 "[ . 1]" 1
12 1 2 VAL HA 1 6 LEU H 5.500 . 5.500 3.964 3.498 4.333 . 0 0 "[ . 1]" 1
13 1 2 VAL HB 1 3 VAL H 5.500 . 5.500 3.441 2.567 3.918 . 0 0 "[ . 1]" 1
14 1 3 VAL H 1 3 VAL HB 2.800 . 2.800 2.566 2.497 2.684 . 0 0 "[ . 1]" 1
15 1 3 VAL H 1 4 ASP H . . 3.400 2.752 2.696 2.803 . 0 0 "[ . 1]" 1
16 1 3 VAL HA 1 3 VAL MG1 3.400 . 3.400 2.309 2.281 2.340 . 0 0 "[ . 1]" 1
17 1 3 VAL HA 1 3 VAL MG2 3.400 . 3.400 2.339 2.271 2.422 . 0 0 "[ . 1]" 1
18 1 3 VAL HA 1 4 ASP H 5.500 . 5.500 3.533 3.500 3.557 . 0 0 "[ . 1]" 1
19 1 3 VAL HA 1 5 ILE H 5.500 . 5.500 4.655 4.305 4.900 . 0 0 "[ . 1]" 1
20 1 3 VAL HA 1 6 LEU H 5.500 . 5.500 3.608 3.384 3.941 . 0 0 "[ . 1]" 1
21 1 3 VAL HA 1 6 LEU HB2 5.500 . 5.500 3.185 2.838 3.707 . 0 0 "[ . 1]" 1
22 1 3 VAL HA 1 6 LEU HB3 3.400 . 3.400 2.943 2.456 3.256 . 0 0 "[ . 1]" 1
23 1 3 VAL HA 1 7 LYS H 5.500 . 5.500 4.044 3.351 4.521 . 0 0 "[ . 1]" 1
24 1 3 VAL HB 1 4 ASP H . . 3.400 2.650 2.482 2.848 . 0 0 "[ . 1]" 1
25 1 3 VAL MG1 1 4 ASP H 5.500 . 5.500 3.525 3.398 3.742 . 0 0 "[ . 1]" 1
26 1 3 VAL MG2 1 4 ASP H 5.500 . 5.500 3.816 3.718 3.930 . 0 0 "[ . 1]" 1
27 1 4 ASP H 1 4 ASP HB2 3.400 . 3.400 2.470 2.373 2.603 . 0 0 "[ . 1]" 1
28 1 4 ASP H 1 4 ASP HB3 3.400 . 3.400 2.605 2.480 2.698 . 0 0 "[ . 1]" 1
29 1 4 ASP H 1 5 ILE H . . 3.400 2.727 2.631 2.797 . 0 0 "[ . 1]" 1
30 1 4 ASP HA 1 5 ILE H 5.500 . 5.500 3.563 3.544 3.572 . 0 0 "[ . 1]" 1
31 1 4 ASP HA 1 7 LYS H 5.500 . 5.500 3.710 3.325 4.097 . 0 0 "[ . 1]" 1
32 1 4 ASP HA 1 7 LYS HB2 5.500 . 5.500 3.109 2.510 3.837 . 0 0 "[ . 1]" 1
33 1 4 ASP HA 1 7 LYS HB3 5.500 . 5.500 3.609 3.290 3.984 . 0 0 "[ . 1]" 1
34 1 4 ASP HA 1 8 GLY H 5.500 . 5.500 4.558 3.729 5.117 . 0 0 "[ . 1]" 1
35 1 4 ASP HB2 1 5 ILE H 5.500 . 5.500 3.717 3.595 3.810 . 0 0 "[ . 1]" 1
36 1 4 ASP HB3 1 5 ILE H 5.500 . 5.500 2.393 2.275 2.583 . 0 0 "[ . 1]" 1
37 1 5 ILE H 1 5 ILE HB 3.400 . 3.400 2.546 2.458 2.722 . 0 0 "[ . 1]" 1
38 1 5 ILE H 1 5 ILE MD 5.500 . 5.500 3.275 2.451 3.471 . 0 0 "[ . 1]" 1
39 1 5 ILE H 1 5 ILE HG12 5.500 . 5.500 3.242 1.816 3.552 . 0 0 "[ . 1]" 1
40 1 5 ILE H 1 5 ILE HG13 . . 3.400 2.164 1.845 3.402 0.002 3 0 "[ . 1]" 1
41 1 5 ILE H 1 6 LEU H 3.400 . 3.400 2.695 2.587 2.813 . 0 0 "[ . 1]" 1
42 1 5 ILE HA 1 5 ILE HG12 3.400 . 3.400 2.675 2.567 3.345 . 0 0 "[ . 1]" 1
43 1 5 ILE HA 1 5 ILE MG 3.400 . 3.400 2.319 2.296 2.349 . 0 0 "[ . 1]" 1
44 1 5 ILE HA 1 6 LEU H 5.500 . 5.500 3.549 3.508 3.570 . 0 0 "[ . 1]" 1
45 1 5 ILE HB 1 6 LEU H 5.500 . 5.500 2.528 2.332 2.791 . 0 0 "[ . 1]" 1
46 1 6 LEU H 1 6 LEU MD1 5.500 . 5.500 4.224 4.161 4.303 . 0 0 "[ . 1]" 1
47 1 6 LEU H 1 6 LEU MD2 5.500 . 5.500 4.171 4.033 4.214 . 0 0 "[ . 1]" 1
48 1 6 LEU H 1 6 LEU HG 5.500 . 5.500 4.144 3.946 4.408 . 0 0 "[ . 1]" 1
49 1 6 LEU H 1 7 LYS H 5.500 . 5.500 2.765 2.472 3.034 . 0 0 "[ . 1]" 1
50 1 6 LEU HA 1 6 LEU HG 3.400 . 3.400 2.347 2.286 2.396 . 0 0 "[ . 1]" 1
51 1 6 LEU HA 1 7 LYS H 5.500 . 5.500 3.539 3.473 3.579 . 0 0 "[ . 1]" 1
52 1 6 LEU HA 1 8 GLY H 5.500 . 5.500 4.544 4.282 4.682 . 0 0 "[ . 1]" 1
53 1 6 LEU HA 1 9 ALA H 5.500 . 5.500 3.407 3.210 3.626 . 0 0 "[ . 1]" 1
54 1 6 LEU HA 1 10 ALA H 5.500 . 5.500 4.348 3.993 4.938 . 0 0 "[ . 1]" 1
55 1 6 LEU HB2 1 6 LEU HG 2.800 . 2.800 2.551 2.450 2.757 . 0 0 "[ . 1]" 1
56 1 6 LEU HB3 1 6 LEU MD2 3.400 . 3.400 2.261 2.162 2.324 . 0 0 "[ . 1]" 1
57 1 6 LEU HB3 1 10 ALA H 5.500 . 5.500 5.413 5.067 5.516 0.016 2 0 "[ . 1]" 1
58 1 7 LYS H 1 7 LYS HB3 . . 2.800 2.918 2.912 2.922 0.122 1 0 "[ . 1]" 1
59 1 7 LYS H 1 7 LYS HD3 3.400 . 3.400 3.436 3.433 3.439 0.039 9 0 "[ . 1]" 1
60 1 7 LYS H 1 7 LYS HG2 5.500 . 5.500 4.531 4.528 4.534 . 0 0 "[ . 1]" 1
61 1 7 LYS H 1 7 LYS HG3 5.500 . 5.500 4.436 4.433 4.442 . 0 0 "[ . 1]" 1
62 1 7 LYS H 1 8 GLY H 5.500 . 5.500 2.841 2.795 2.882 . 0 0 "[ . 1]" 1
63 1 7 LYS HA 1 7 LYS HB2 2.800 . 2.800 2.670 2.666 2.681 . 0 0 "[ . 1]" 1
64 1 7 LYS HA 1 7 LYS HD3 3.400 2.400 3.400 2.395 2.393 2.397 0.007 4 0 "[ . 1]" 1
65 1 7 LYS HA 1 7 LYS HG3 3.400 2.400 3.400 2.551 2.529 2.565 . 0 0 "[ . 1]" 1
66 1 7 LYS HA 1 10 ALA H 5.500 . 5.500 3.437 3.129 3.734 . 0 0 "[ . 1]" 1
67 1 7 LYS HA 1 10 ALA MB 5.500 . 5.500 2.969 2.771 3.224 . 0 0 "[ . 1]" 1
68 1 7 LYS HB2 1 7 LYS HD3 2.800 . 2.800 2.226 2.221 2.229 . 0 0 "[ . 1]" 1
69 1 7 LYS HB2 1 8 GLY H 5.500 . 5.500 3.431 3.377 3.515 . 0 0 "[ . 1]" 1
70 1 7 LYS HB3 1 7 LYS HD3 3.400 2.400 3.400 3.483 3.480 3.487 0.087 9 0 "[ . 1]" 1
71 1 7 LYS HB3 1 8 GLY H 5.500 . 5.500 2.417 2.318 2.579 . 0 0 "[ . 1]" 1
72 1 7 LYS HD3 1 7 LYS HE2 2.800 . 2.800 2.473 2.388 2.512 . 0 0 "[ . 1]" 1
73 1 7 LYS HD3 1 7 LYS HG2 2.800 . 2.800 2.813 2.801 2.822 0.022 4 0 "[ . 1]" 1
74 1 8 GLY H 1 8 GLY HA2 . . 2.800 2.806 2.738 2.833 0.033 3 0 "[ . 1]" 1
75 1 8 GLY H 1 8 GLY HA3 2.800 . 2.800 2.304 2.302 2.312 . 0 0 "[ . 1]" 1
76 1 8 GLY H 1 9 ALA H 3.400 . 3.400 2.626 2.552 2.793 . 0 0 "[ . 1]" 1
77 1 8 GLY HA2 1 9 ALA H 3.400 . 3.400 3.451 3.450 3.453 0.053 3 0 "[ . 1]" 1
78 1 8 GLY HA2 1 11 LYS H 5.500 . 5.500 3.618 3.470 3.706 . 0 0 "[ . 1]" 1
79 1 8 GLY HA3 1 9 ALA H 3.400 . 3.400 2.986 2.980 2.990 . 0 0 "[ . 1]" 1
80 1 9 ALA H 1 9 ALA MB 3.400 . 3.400 2.238 2.214 2.254 . 0 0 "[ . 1]" 1
81 1 9 ALA H 1 10 ALA H 3.400 . 3.400 2.544 2.445 2.649 . 0 0 "[ . 1]" 1
82 1 9 ALA HA 1 10 ALA H 5.500 . 5.500 3.551 3.514 3.565 . 0 0 "[ . 1]" 1
83 1 9 ALA HA 1 12 ASP H 5.500 . 5.500 3.506 3.376 3.685 . 0 0 "[ . 1]" 1
84 1 9 ALA HA 1 12 ASP HB2 5.500 . 5.500 3.404 2.912 4.120 . 0 0 "[ . 1]" 1
85 1 9 ALA HA 1 12 ASP HB3 5.500 . 5.500 3.604 2.801 4.552 . 0 0 "[ . 1]" 1
86 1 9 ALA HA 1 13 ILE H 5.500 . 5.500 4.651 4.024 5.366 . 0 0 "[ . 1]" 1
87 1 10 ALA H 1 10 ALA HA 2.800 . 2.800 2.810 2.799 2.839 0.039 10 0 "[ . 1]" 1
88 1 10 ALA H 1 10 ALA MB 2.800 . 2.800 2.215 2.186 2.232 . 0 0 "[ . 1]" 1
89 1 10 ALA H 1 11 LYS H 3.400 . 3.400 2.685 2.587 2.783 . 0 0 "[ . 1]" 1
90 1 10 ALA HA 1 13 ILE H 5.500 . 5.500 3.401 3.190 3.641 . 0 0 "[ . 1]" 1
91 1 10 ALA MB 1 11 LYS H 5.500 . 5.500 2.580 2.372 2.770 . 0 0 "[ . 1]" 1
92 1 10 ALA MB 1 12 ASP H 5.500 . 5.500 4.489 4.380 4.617 . 0 0 "[ . 1]" 1
93 1 10 ALA MB 1 13 ILE H 5.500 . 5.500 4.553 4.407 4.643 . 0 0 "[ . 1]" 1
94 1 11 LYS H 1 11 LYS HA . . 2.800 2.803 2.787 2.814 0.014 7 0 "[ . 1]" 1
95 1 11 LYS H 1 11 LYS HB2 2.800 . 2.800 2.319 2.275 2.438 . 0 0 "[ . 1]" 1
96 1 11 LYS H 1 11 LYS HB3 2.800 . 2.800 2.748 2.605 2.806 0.006 8 0 "[ . 1]" 1
97 1 11 LYS H 1 11 LYS HD3 5.500 . 5.500 5.019 4.813 5.224 . 0 0 "[ . 1]" 1
98 1 11 LYS H 1 11 LYS HG2 5.500 . 5.500 4.458 4.274 4.528 . 0 0 "[ . 1]" 1
99 1 11 LYS H 1 11 LYS HG3 5.500 . 5.500 4.319 4.217 4.512 . 0 0 "[ . 1]" 1
100 1 11 LYS HA 1 11 LYS HB3 2.800 . 2.800 2.989 2.981 2.998 0.198 10 0 "[ . 1]" 1
101 1 11 LYS HA 1 11 LYS HG2 . . 3.400 2.616 2.177 2.903 . 0 0 "[ . 1]" 1
102 1 11 LYS HA 1 12 ASP H 5.500 . 5.500 3.524 3.490 3.541 . 0 0 "[ . 1]" 1
103 1 11 LYS HA 1 14 ALA H 5.500 . 5.500 3.588 3.162 4.047 . 0 0 "[ . 1]" 1
104 1 11 LYS HA 1 15 GLY H 5.500 . 5.500 4.242 3.579 5.197 . 0 0 "[ . 1]" 1
105 1 11 LYS HB3 1 12 ASP H 2.800 . 2.800 2.668 2.541 2.835 0.035 2 0 "[ . 1]" 1
106 1 11 LYS HD3 1 11 LYS HE3 2.800 . 2.800 2.485 2.342 2.549 . 0 0 "[ . 1]" 1
107 1 11 LYS HD3 1 11 LYS HG2 2.800 . 2.800 2.467 2.382 2.554 . 0 0 "[ . 1]" 1
108 1 12 ASP H 1 12 ASP HB2 3.400 . 3.400 2.397 2.110 2.633 . 0 0 "[ . 1]" 1
109 1 12 ASP H 1 12 ASP HB3 3.400 . 3.400 2.776 2.439 3.432 0.032 7 0 "[ . 1]" 1
110 1 12 ASP H 1 13 ILE H 3.400 . 3.400 2.641 2.561 2.770 . 0 0 "[ . 1]" 1
111 1 12 ASP HA 1 13 ILE H 5.500 . 5.500 3.542 3.504 3.573 . 0 0 "[ . 1]" 1
112 1 12 ASP HA 1 14 ALA H 5.500 . 5.500 4.636 4.364 5.045 . 0 0 "[ . 1]" 1
113 1 12 ASP HA 1 15 GLY H 5.500 . 5.500 3.620 3.319 3.856 . 0 0 "[ . 1]" 1
114 1 12 ASP HB2 1 13 ILE H 5.500 . 5.500 3.634 2.864 3.916 . 0 0 "[ . 1]" 1
115 1 12 ASP HB3 1 13 ILE H 5.500 . 5.500 2.713 2.354 3.331 . 0 0 "[ . 1]" 1
116 1 13 ILE H 1 13 ILE HB 2.800 . 2.800 2.485 2.366 2.641 . 0 0 "[ . 1]" 1
117 1 13 ILE H 1 13 ILE MD 5.500 . 5.500 3.072 1.666 3.552 0.134 6 0 "[ . 1]" 1
118 1 13 ILE H 1 13 ILE HG13 3.400 . 3.400 2.341 1.809 3.404 0.004 6 0 "[ . 1]" 1
119 1 13 ILE HA 1 13 ILE HG13 . . 3.400 2.800 2.262 3.210 . 0 0 "[ . 1]" 1
120 1 13 ILE HA 1 14 ALA H 5.500 . 5.500 3.553 3.532 3.572 . 0 0 "[ . 1]" 1
121 1 13 ILE HA 1 15 GLY H 5.500 . 5.500 4.027 3.642 4.229 . 0 0 "[ . 1]" 1
122 1 13 ILE HA 1 16 HIS H 5.500 . 5.500 3.696 3.358 4.012 . 0 0 "[ . 1]" 1
123 1 13 ILE HA 1 16 HIS HB3 5.500 . 5.500 3.586 3.040 4.212 . 0 0 "[ . 1]" 1
124 1 13 ILE HA 1 16 HIS HD2 . . 3.400 2.555 2.323 3.280 . 0 0 "[ . 1]" 1
125 1 13 ILE HA 1 17 LEU H 5.500 . 5.500 4.292 3.695 4.770 . 0 0 "[ . 1]" 1
126 1 13 ILE HB 1 14 ALA H 3.400 . 3.400 2.513 2.276 2.723 . 0 0 "[ . 1]" 1
127 1 13 ILE HG13 1 14 ALA H 5.500 . 5.500 4.303 3.861 4.966 . 0 0 "[ . 1]" 1
128 1 14 ALA H 1 14 ALA MB 3.400 . 3.400 2.229 2.209 2.256 . 0 0 "[ . 1]" 1
129 1 14 ALA H 1 15 GLY H 5.500 . 5.500 2.614 2.422 2.796 . 0 0 "[ . 1]" 1
130 1 14 ALA HA 1 15 GLY H 5.500 . 5.500 3.481 3.468 3.510 . 0 0 "[ . 1]" 1
131 1 14 ALA HA 1 17 LEU HB2 5.500 . 5.500 3.225 2.958 3.766 . 0 0 "[ . 1]" 1
132 1 14 ALA HA 1 17 LEU HB3 3.400 . 3.400 2.829 2.389 3.369 . 0 0 "[ . 1]" 1
133 1 14 ALA HA 1 18 ALA H 5.500 . 5.500 3.815 2.889 5.016 . 0 0 "[ . 1]" 1
134 1 14 ALA MB 1 15 GLY H 5.500 . 5.500 2.800 2.676 2.847 . 0 0 "[ . 1]" 1
135 1 15 GLY H 1 15 GLY HA3 2.800 . 2.800 2.305 2.300 2.319 . 0 0 "[ . 1]" 1
136 1 15 GLY H 1 16 HIS H 2.800 . 2.800 2.772 2.700 2.824 0.024 10 0 "[ . 1]" 1
137 1 15 GLY H 1 16 HIS HD2 5.500 . 5.500 5.115 4.845 5.396 . 0 0 "[ . 1]" 1
138 1 15 GLY HA2 1 16 HIS H 5.500 . 5.500 3.577 3.574 3.580 . 0 0 "[ . 1]" 1
139 1 15 GLY HA2 1 18 ALA H 5.500 . 5.500 3.780 3.362 4.211 . 0 0 "[ . 1]" 1
140 1 15 GLY HA3 1 16 HIS H 2.800 . 2.800 2.632 2.531 2.691 . 0 0 "[ . 1]" 1
141 1 15 GLY HA3 1 18 ALA H 5.500 . 5.500 4.871 4.540 5.151 . 0 0 "[ . 1]" 1
142 1 16 HIS H 1 16 HIS HA 2.800 . 2.800 2.803 2.755 2.850 0.050 10 0 "[ . 1]" 1
143 1 16 HIS H 1 16 HIS HB3 2.800 . 2.800 2.106 2.057 2.177 . 0 0 "[ . 1]" 1
144 1 16 HIS H 1 16 HIS HD2 5.500 . 5.500 3.661 3.464 3.964 . 0 0 "[ . 1]" 1
145 1 16 HIS H 1 17 LEU H 3.400 . 3.400 2.704 2.561 2.878 . 0 0 "[ . 1]" 1
146 1 16 HIS HA 1 16 HIS HB3 2.800 . 2.800 2.766 2.696 2.869 0.069 7 0 "[ . 1]" 1
147 1 16 HIS HA 1 17 LEU H 5.500 . 5.500 3.525 3.491 3.551 . 0 0 "[ . 1]" 1
148 1 16 HIS HA 1 18 ALA H 5.500 . 5.500 4.703 3.452 4.985 . 0 0 "[ . 1]" 1
149 1 16 HIS HB3 1 16 HIS HD2 . . 3.400 2.820 2.748 3.012 . 0 0 "[ . 1]" 1
150 1 16 HIS HB3 1 17 LEU H 3.400 . 3.400 3.406 3.270 3.436 0.036 10 0 "[ . 1]" 1
151 1 17 LEU H 1 17 LEU HA 2.800 . 2.800 2.819 2.753 2.851 0.051 6 0 "[ . 1]" 1
152 1 17 LEU H 1 17 LEU HB2 3.400 . 3.400 2.308 2.225 2.391 . 0 0 "[ . 1]" 1
153 1 17 LEU H 1 17 LEU HB3 2.800 . 2.800 2.764 2.698 2.824 0.024 1 0 "[ . 1]" 1
154 1 17 LEU H 1 17 LEU MD1 5.500 . 5.500 3.912 3.741 4.218 . 0 0 "[ . 1]" 1
155 1 17 LEU H 1 17 LEU MD2 5.500 . 5.500 4.248 3.619 4.348 . 0 0 "[ . 1]" 1
156 1 17 LEU H 1 18 ALA H 3.400 . 3.400 2.765 2.588 2.869 . 0 0 "[ . 1]" 1
157 1 17 LEU HA 1 17 LEU HB3 . . 2.800 2.985 2.974 2.992 0.192 2 0 "[ . 1]" 1
158 1 17 LEU HA 1 18 ALA H 5.500 . 5.500 3.544 3.392 3.571 . 0 0 "[ . 1]" 1
159 1 17 LEU HA 1 19 SER H 5.500 . 5.500 3.721 3.533 3.940 . 0 0 "[ . 1]" 1
160 1 17 LEU HA 1 20 LYS H 5.500 . 5.500 3.985 3.561 4.160 . 0 0 "[ . 1]" 1
161 1 17 LEU HA 1 20 LYS HB3 5.500 . 5.500 4.945 4.051 5.348 . 0 0 "[ . 1]" 1
162 1 17 LEU HA 1 21 VAL H 5.500 . 5.500 5.399 4.952 5.517 0.017 4 0 "[ . 1]" 1
163 1 17 LEU HB2 1 18 ALA H 5.500 . 5.500 3.578 3.385 4.058 . 0 0 "[ . 1]" 1
164 1 17 LEU HB3 1 18 ALA H 3.400 . 3.400 2.366 2.149 3.252 . 0 0 "[ . 1]" 1
165 1 17 LEU HB3 1 19 SER H 5.500 . 5.500 4.498 4.340 5.036 . 0 0 "[ . 1]" 1
166 1 18 ALA H 1 18 ALA HA 2.800 . 2.800 2.817 2.790 2.865 0.065 5 0 "[ . 1]" 1
167 1 18 ALA H 1 18 ALA MB 3.400 . 3.400 2.222 2.202 2.248 . 0 0 "[ . 1]" 1
168 1 18 ALA H 1 19 SER H 2.800 . 2.800 2.650 2.487 2.741 . 0 0 "[ . 1]" 1
169 1 18 ALA HA 1 19 SER H 3.400 . 3.400 3.393 3.356 3.416 0.016 3 0 "[ . 1]" 1
170 1 18 ALA HA 1 20 LYS H 5.500 . 5.500 3.833 3.551 3.986 . 0 0 "[ . 1]" 1
171 1 18 ALA HA 1 21 VAL H 5.500 . 5.500 2.969 2.787 3.331 . 0 0 "[ . 1]" 1
172 1 18 ALA HA 1 21 VAL HB 5.500 . 5.500 2.646 2.323 3.579 . 0 0 "[ . 1]" 1
173 1 18 ALA HA 1 22 MET H 5.500 . 5.500 4.768 4.498 5.397 . 0 0 "[ . 1]" 1
174 1 18 ALA MB 1 19 SER H 5.500 . 5.500 3.061 3.002 3.144 . 0 0 "[ . 1]" 1
175 1 18 ALA MB 1 20 LYS H 5.500 . 5.500 4.580 4.421 4.659 . 0 0 "[ . 1]" 1
176 1 19 SER H 1 19 SER HA 2.800 . 2.800 2.804 2.774 2.834 0.034 6 0 "[ . 1]" 1
177 1 19 SER H 1 19 SER HB2 . . 3.400 3.453 3.438 3.471 0.071 4 0 "[ . 1]" 1
178 1 19 SER H 1 19 SER HB3 2.800 . 2.800 2.135 2.119 2.159 . 0 0 "[ . 1]" 1
179 1 19 SER H 1 20 LYS H 2.800 . 2.800 2.687 2.571 2.802 0.002 3 0 "[ . 1]" 1
180 1 19 SER HA 1 19 SER HB2 2.800 . 2.800 2.278 2.265 2.291 . 0 0 "[ . 1]" 1
181 1 19 SER HA 1 19 SER HB3 2.800 . 2.800 2.702 2.675 2.733 . 0 0 "[ . 1]" 1
182 1 19 SER HA 1 20 LYS H 5.500 . 5.500 3.517 3.448 3.544 . 0 0 "[ . 1]" 1
183 1 19 SER HA 1 22 MET H 5.500 . 5.500 4.106 3.710 4.652 . 0 0 "[ . 1]" 1
184 1 19 SER HB2 1 20 LYS H 5.500 . 5.500 4.139 4.022 4.337 . 0 0 "[ . 1]" 1
185 1 20 LYS H 1 20 LYS HB3 2.800 . 2.800 2.706 2.491 2.815 0.015 10 0 "[ . 1]" 1
186 1 20 LYS H 1 20 LYS HD3 5.500 . 5.500 4.640 4.317 4.856 . 0 0 "[ . 1]" 1
187 1 20 LYS H 1 20 LYS HG3 3.400 . 3.400 2.161 2.033 2.365 . 0 0 "[ . 1]" 1
188 1 20 LYS HA 1 20 LYS HB3 2.800 . 2.800 2.470 2.391 2.517 . 0 0 "[ . 1]" 1
189 1 20 LYS HA 1 20 LYS HD3 5.500 . 5.500 4.589 3.782 5.466 . 0 0 "[ . 1]" 1
190 1 20 LYS HA 1 20 LYS HG3 3.400 . 3.400 3.493 3.479 3.504 0.104 1 0 "[ . 1]" 1
191 1 20 LYS HA 1 21 VAL H 5.500 . 5.500 3.447 3.426 3.475 . 0 0 "[ . 1]" 1
192 1 20 LYS HA 1 22 MET H 5.500 . 5.500 3.700 3.335 4.123 . 0 0 "[ . 1]" 1
193 1 20 LYS HA 1 23 ASN H 5.500 . 5.500 4.051 3.880 4.193 . 0 0 "[ . 1]" 1
194 1 20 LYS HE3 1 20 LYS HG3 . . 3.400 2.850 2.416 3.500 0.100 5 0 "[ . 1]" 1
195 1 21 VAL H 1 21 VAL HA 2.800 . 2.800 2.814 2.774 2.837 0.037 1 0 "[ . 1]" 1
196 1 21 VAL H 1 21 VAL HB 2.800 . 2.800 2.473 2.421 2.550 . 0 0 "[ . 1]" 1
197 1 21 VAL H 1 22 MET H 2.800 . 2.800 2.628 2.533 2.775 . 0 0 "[ . 1]" 1
198 1 21 VAL HA 1 22 MET H 3.400 . 3.400 3.453 3.420 3.490 0.090 1 0 "[ . 1]" 1
199 1 21 VAL HA 1 23 ASN QD 5.500 . 5.500 4.436 4.145 4.973 . 0 0 "[ . 1]" 1
200 1 21 VAL HA 1 23 ASN HD22 5.500 . 5.500 5.555 5.531 5.571 0.071 8 0 "[ . 1]" 1
201 1 21 VAL HB 1 22 MET H . . 3.400 3.015 2.750 3.229 . 0 0 "[ . 1]" 1
202 1 21 VAL MG1 1 22 MET H 5.500 . 5.500 3.685 3.548 3.764 . 0 0 "[ . 1]" 1
203 1 21 VAL MG2 1 22 MET H 5.500 . 5.500 3.998 3.859 4.150 . 0 0 "[ . 1]" 1
204 1 22 MET H 1 22 MET HA 2.800 . 2.800 2.768 2.725 2.843 0.043 3 0 "[ . 1]" 1
205 1 22 MET H 1 22 MET HG2 2.800 . 2.800 2.808 2.797 2.819 0.019 9 0 "[ . 1]" 1
206 1 22 MET H 1 22 MET HG3 2.800 . 2.800 2.071 1.989 2.144 . 0 0 "[ . 1]" 1
207 1 22 MET HA 1 22 MET HG2 3.400 . 3.400 2.409 2.349 2.479 . 0 0 "[ . 1]" 1
208 1 22 MET HA 1 22 MET HG3 3.400 . 3.400 3.323 3.263 3.403 0.003 3 0 "[ . 1]" 1
209 1 22 MET HA 1 23 ASN H 3.400 . 3.400 3.383 3.271 3.457 0.057 6 0 "[ . 1]" 1
210 1 22 MET HA 1 23 ASN QD 5.500 . 5.500 3.969 3.544 4.953 . 0 0 "[ . 1]" 1
211 1 22 MET HA 1 23 ASN HD22 5.500 . 5.500 4.778 4.557 5.409 . 0 0 "[ . 1]" 1
212 1 23 ASN H 1 23 ASN HA 2.800 . 2.800 2.699 2.541 2.937 0.137 1 0 "[ . 1]" 1
213 1 23 ASN H 1 23 ASN HB2 3.400 . 3.400 3.450 3.327 3.473 0.073 5 0 "[ . 1]" 1
214 1 23 ASN H 1 23 ASN HB3 5.500 3.900 5.500 4.011 3.749 4.164 0.151 3 0 "[ . 1]" 1
215 1 23 ASN HB3 1 23 ASN QD . . 3.400 3.015 2.704 3.283 . 0 0 "[ . 1]" 1
stop_
save_
Contact the webmaster for help, if required. Monday, May 20, 2024 3:04:01 AM GMT (wattos1)