NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
580013 |
2msu   |
25131 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2msu
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 257
_Distance_constraint_stats_list.Viol_count 1854
_Distance_constraint_stats_list.Viol_total 8085.554
_Distance_constraint_stats_list.Viol_max 0.753
_Distance_constraint_stats_list.Viol_rms 0.1464
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0872
_Distance_constraint_stats_list.Viol_average_violations_only 0.2295
_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 ASP 1.978 0.238 18 0 "[ . 1 . ]"
1 3 LYS 28.512 0.551 5 6 "[ * +** 1 -. * ]"
1 4 GLU 32.905 0.560 17 9 "[ * *** ** *-. + ]"
1 5 VAL 42.480 0.753 18 15 "[* *** *-*******+*]"
1 6 ASP 52.876 0.753 18 14 "[* ** *-*******+*]"
1 7 GLU 26.183 0.573 19 2 "[ . 1 - +]"
1 8 VAL 32.437 0.409 12 0 "[ . 1 . ]"
1 9 ASP 64.876 0.449 5 0 "[ . 1 . ]"
1 10 ALA 26.877 0.398 5 0 "[ . 1 . ]"
1 11 ALA 14.055 0.449 5 0 "[ . 1 . ]"
1 12 LEU 39.329 0.464 14 0 "[ . 1 . ]"
1 13 SER 36.779 0.465 6 0 "[ . 1 . ]"
1 14 ASP 62.479 0.514 18 7 "[* * . * -1 * . *+ ]"
1 15 LEU 58.884 0.685 11 14 "[*** . **-1+******* ]"
1 16 GLU 28.987 0.525 2 3 "[ + . 1 *- ]"
1 17 ILE 70.439 0.655 18 19 [***********-*****+*]
1 18 THR 76.184 0.655 18 19 [********-********+*]
1 19 LEU 33.878 0.479 9 0 "[ . 1 . ]"
1 20 GLU 39.510 0.582 10 10 "[* **** -+ * . * *]"
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 ASP HA 1 3 LYS H 3.000 . 3.500 2.909 2.165 3.532 0.032 19 0 "[ . 1 . ]" 1
2 1 2 ASP HA 1 3 LYS HG3 4.000 . 5.000 4.890 3.716 5.238 0.238 18 0 "[ . 1 . ]" 1
3 1 2 ASP HB2 1 3 LYS H 3.000 . 3.500 2.869 1.798 3.562 0.062 12 0 "[ . 1 . ]" 1
4 1 3 LYS H 1 3 LYS HB3 3.000 . 3.500 3.468 2.191 4.032 0.532 7 1 "[ . + 1 . ]" 1
5 1 3 LYS H 1 3 LYS HG3 4.000 . 5.000 3.630 1.985 4.330 . 0 0 "[ . 1 . ]" 1
6 1 3 LYS H 1 4 GLU H 4.000 . 5.000 3.552 1.642 4.619 0.158 1 0 "[ . 1 . ]" 1
7 1 3 LYS HA 1 3 LYS HD3 3.000 . 3.300 3.373 2.971 3.721 0.421 6 0 "[ . 1 . ]" 1
8 1 3 LYS HA 1 3 LYS HE3 4.000 . 5.000 4.783 4.511 5.109 0.109 19 0 "[ . 1 . ]" 1
9 1 3 LYS HA 1 3 LYS HG3 3.000 . 3.300 3.038 2.172 3.632 0.332 5 0 "[ . 1 . ]" 1
10 1 3 LYS HA 1 4 GLU H 2.500 . 2.900 2.991 1.984 3.451 0.551 5 4 "[ * +* 1 -. ]" 1
11 1 3 LYS HA 1 6 ASP H 3.000 . 3.500 3.396 2.706 4.048 0.548 18 1 "[ . 1 . + ]" 1
12 1 3 LYS HA 1 6 ASP HB2 4.000 . 5.000 4.564 3.464 5.238 0.238 12 0 "[ . 1 . ]" 1
13 1 3 LYS HA 1 6 ASP HB3 4.000 . 5.000 4.525 2.724 5.479 0.479 4 0 "[ . 1 . ]" 1
14 1 3 LYS HB3 1 3 LYS HE3 4.000 . 5.000 3.966 3.344 4.872 . 0 0 "[ . 1 . ]" 1
15 1 3 LYS HB3 1 4 GLU H 3.000 . 3.500 2.987 1.697 3.795 0.295 10 0 "[ . 1 . ]" 1
16 1 3 LYS HE3 1 3 LYS HG3 3.000 . 3.300 3.256 2.434 3.576 0.276 17 0 "[ . 1 . ]" 1
17 1 3 LYS HG3 1 4 GLU H 3.000 . 3.500 3.326 2.179 3.970 0.470 4 0 "[ . 1 . ]" 1
18 1 4 GLU H 1 4 GLU HB2 3.000 . 3.500 3.618 3.124 3.886 0.386 19 0 "[ . 1 . ]" 1
19 1 4 GLU H 1 4 GLU HB3 3.000 . 3.500 3.475 2.936 3.996 0.496 12 0 "[ . 1 . ]" 1
20 1 4 GLU H 1 4 GLU HG2 3.000 . 3.500 2.210 1.741 2.730 0.059 10 0 "[ . 1 . ]" 1
21 1 4 GLU H 1 4 GLU HG3 4.000 . 5.000 2.661 1.800 4.242 . 0 0 "[ . 1 . ]" 1
22 1 4 GLU H 1 5 VAL H 3.000 . 3.500 3.352 2.052 3.866 0.366 19 0 "[ . 1 . ]" 1
23 1 4 GLU HA 1 4 GLU HG2 3.000 . 3.300 3.229 2.662 3.537 0.237 16 0 "[ . 1 . ]" 1
24 1 4 GLU HA 1 4 GLU HG3 3.000 . 3.300 3.649 3.592 3.791 0.491 10 0 "[ . 1 . ]" 1
25 1 4 GLU HA 1 5 VAL H 2.500 . 3.500 3.511 3.490 3.528 0.028 10 0 "[ . 1 . ]" 1
26 1 4 GLU HB2 1 5 VAL H 3.000 . 3.500 2.087 1.743 2.606 0.057 10 0 "[ . 1 . ]" 1
27 1 4 GLU HB2 1 5 VAL MG1 3.000 . 3.800 3.776 2.496 3.947 0.147 18 0 "[ . 1 . ]" 1
28 1 4 GLU HB3 1 5 VAL H 3.000 . 3.500 3.475 3.127 3.767 0.267 18 0 "[ . 1 . ]" 1
29 1 4 GLU HG2 1 5 VAL H 3.000 . 3.500 3.649 3.352 4.060 0.560 17 4 "[ . * -1 * . + ]" 1
30 1 4 GLU HG3 1 5 VAL H 3.000 . 3.500 2.556 1.789 4.017 0.517 10 1 "[ . + . ]" 1
31 1 5 VAL H 1 5 VAL HB 3.000 . 3.500 2.580 2.414 3.124 . 0 0 "[ . 1 . ]" 1
32 1 5 VAL H 1 5 VAL MG1 2.500 . 3.400 2.231 1.779 2.575 0.021 18 0 "[ . 1 . ]" 1
33 1 5 VAL H 1 6 ASP H 3.000 . 3.500 2.379 1.797 3.005 0.003 15 0 "[ . 1 . ]" 1
34 1 5 VAL HA 1 5 VAL MG1 2.500 . 3.200 3.163 3.131 3.185 . 0 0 "[ . 1 . ]" 1
35 1 5 VAL HA 1 6 ASP H 2.500 . 2.900 3.075 2.530 3.382 0.482 13 0 "[ . 1 . ]" 1
36 1 5 VAL HA 1 6 ASP HA 3.000 . 4.500 4.743 4.247 5.191 0.691 13 5 "[ ** - + * ]" 1
37 1 5 VAL HA 1 6 ASP HB2 3.000 . 4.100 4.271 3.846 4.745 0.645 16 7 "[ . *1*- .+***]" 1
38 1 5 VAL HA 1 6 ASP HB3 3.000 . 4.300 4.695 4.352 5.053 0.753 18 7 "[ . *1** .-*+*]" 1
39 1 5 VAL HB 1 6 ASP H 2.500 . 3.900 4.115 3.616 4.473 0.573 17 3 "[ . 1 .*+ -]" 1
40 1 5 VAL MG1 1 6 ASP H 2.500 . 3.400 2.887 1.734 3.739 0.339 17 0 "[ . 1 . ]" 1
41 1 5 VAL MG1 1 6 ASP HB2 3.000 . 3.800 3.775 2.703 4.381 0.581 6 5 "[* *+ * -. ]" 1
42 1 5 VAL MG1 1 6 ASP HB3 3.000 . 3.800 3.538 2.435 4.283 0.483 15 0 "[ . 1 . ]" 1
43 1 6 ASP H 1 6 ASP HB2 3.000 . 3.500 3.283 2.847 3.672 0.172 8 0 "[ . 1 . ]" 1
44 1 6 ASP H 1 6 ASP HB3 3.000 . 3.500 3.430 2.708 3.821 0.321 2 0 "[ . 1 . ]" 1
45 1 6 ASP HA 1 7 GLU H 2.500 . 2.900 2.598 2.404 3.388 0.488 18 0 "[ . 1 . ]" 1
46 1 6 ASP HA 1 7 GLU HB2 3.000 . 4.300 4.619 4.454 4.873 0.573 19 2 "[ . 1 - +]" 1
47 1 6 ASP HA 1 7 GLU HG2 4.000 . 5.000 4.510 3.950 5.153 0.153 15 0 "[ . 1 . ]" 1
48 1 6 ASP HB2 1 7 GLU H 3.000 . 3.500 3.649 3.567 3.842 0.342 18 0 "[ . 1 . ]" 1
49 1 6 ASP HB3 1 7 GLU H 3.000 . 3.500 3.054 2.614 3.692 0.192 12 0 "[ . 1 . ]" 1
50 1 7 GLU H 1 7 GLU HB2 3.000 . 3.500 2.682 2.117 3.606 0.106 19 0 "[ . 1 . ]" 1
51 1 7 GLU H 1 7 GLU HB3 3.000 . 3.500 3.727 3.483 3.948 0.448 19 0 "[ . 1 . ]" 1
52 1 7 GLU H 1 7 GLU HG2 3.000 . 3.500 3.369 2.668 3.692 0.192 12 0 "[ . 1 . ]" 1
53 1 7 GLU H 1 7 GLU HG3 3.000 . 3.500 2.938 2.661 3.648 0.148 14 0 "[ . 1 . ]" 1
54 1 7 GLU HA 1 7 GLU HG2 3.000 . 3.300 2.403 2.292 2.562 . 0 0 "[ . 1 . ]" 1
55 1 7 GLU HA 1 7 GLU HG3 3.000 . 3.300 3.326 3.094 3.605 0.305 14 0 "[ . 1 . ]" 1
56 1 7 GLU HA 1 8 VAL H 2.500 . 2.900 2.464 2.236 3.051 0.151 17 0 "[ . 1 . ]" 1
57 1 7 GLU HA 1 8 VAL HA 4.000 . 5.000 4.532 4.454 4.695 . 0 0 "[ . 1 . ]" 1
58 1 7 GLU HA 1 9 ASP H 3.000 . 3.500 3.587 2.862 3.842 0.342 10 0 "[ . 1 . ]" 1
59 1 7 GLU HB2 1 8 VAL H 3.000 . 3.500 3.699 3.594 3.891 0.391 15 0 "[ . 1 . ]" 1
60 1 7 GLU HB2 1 8 VAL HA 4.000 . 5.000 4.645 4.371 5.084 0.084 10 0 "[ . 1 . ]" 1
61 1 7 GLU HB2 1 10 ALA MB 3.000 . 3.800 3.324 2.496 4.007 0.207 6 0 "[ . 1 . ]" 1
62 1 7 GLU HB3 1 10 ALA MB 3.000 . 3.800 3.284 2.701 3.855 0.055 11 0 "[ . 1 . ]" 1
63 1 7 GLU HG2 1 8 VAL H 4.000 . 5.000 4.307 3.842 4.877 . 0 0 "[ . 1 . ]" 1
64 1 8 VAL H 1 8 VAL HB 3.000 . 3.500 2.554 2.273 2.918 . 0 0 "[ . 1 . ]" 1
65 1 8 VAL H 1 8 VAL MG1 3.000 . 4.000 3.721 3.644 3.896 . 0 0 "[ . 1 . ]" 1
66 1 8 VAL H 1 9 ASP H 3.000 . 3.500 1.763 1.496 2.192 0.304 12 0 "[ . 1 . ]" 1
67 1 8 VAL H 1 9 ASP HA 3.000 . 4.600 4.491 4.306 4.835 0.235 15 0 "[ . 1 . ]" 1
68 1 8 VAL H 1 9 ASP HB2 3.000 . 3.500 3.501 3.309 3.762 0.262 15 0 "[ . 1 . ]" 1
69 1 8 VAL H 1 9 ASP HB3 4.000 . 5.000 4.327 4.060 4.765 . 0 0 "[ . 1 . ]" 1
70 1 8 VAL HA 1 8 VAL MG1 2.500 . 3.200 2.545 2.428 2.641 . 0 0 "[ . 1 . ]" 1
71 1 8 VAL HA 1 9 ASP H 2.500 . 2.900 3.191 3.149 3.309 0.409 12 0 "[ . 1 . ]" 1
72 1 8 VAL HA 1 9 ASP HA 3.000 . 4.400 4.596 4.574 4.620 0.220 7 0 "[ . 1 . ]" 1
73 1 8 VAL HA 1 9 ASP HB2 4.000 . 5.000 5.275 5.209 5.308 0.308 12 0 "[ . 1 . ]" 1
74 1 8 VAL HA 1 9 ASP HB3 4.000 . 5.800 5.868 5.818 5.940 0.140 12 0 "[ . 1 . ]" 1
75 1 8 VAL HA 1 10 ALA H 3.000 . 3.500 3.128 3.048 3.235 . 0 0 "[ . 1 . ]" 1
76 1 8 VAL HA 1 11 ALA H 4.000 . 5.000 3.083 2.933 3.194 . 0 0 "[ . 1 . ]" 1
77 1 8 VAL HA 1 11 ALA MB 3.000 . 3.800 2.474 2.133 2.765 . 0 0 "[ . 1 . ]" 1
78 1 8 VAL HA 1 12 LEU H 4.000 . 5.000 4.872 4.529 5.059 0.059 7 0 "[ . 1 . ]" 1
79 1 8 VAL HB 1 9 ASP H 3.000 . 3.500 3.437 3.114 3.568 0.068 18 0 "[ . 1 . ]" 1
80 1 8 VAL HB 1 9 ASP HA 4.000 . 5.000 4.824 4.650 4.911 . 0 0 "[ . 1 . ]" 1
81 1 8 VAL MG1 1 9 ASP H 2.500 . 3.400 3.707 3.598 3.760 0.360 3 0 "[ . 1 . ]" 1
82 1 8 VAL MG1 1 10 ALA H 3.000 . 4.000 4.128 4.028 4.202 0.202 10 0 "[ . 1 . ]" 1
83 1 8 VAL MG1 1 11 ALA H 3.000 . 4.000 3.885 3.671 4.061 0.061 12 0 "[ . 1 . ]" 1
84 1 8 VAL MG1 1 11 ALA MB 2.500 . 3.700 2.519 2.290 2.831 . 0 0 "[ . 1 . ]" 1
85 1 9 ASP H 1 9 ASP HB2 3.000 . 3.500 2.346 2.276 2.413 . 0 0 "[ . 1 . ]" 1
86 1 9 ASP H 1 9 ASP HB3 3.000 . 3.500 2.831 2.792 2.857 . 0 0 "[ . 1 . ]" 1
87 1 9 ASP H 1 10 ALA MB 3.000 . 4.000 3.708 3.580 3.807 . 0 0 "[ . 1 . ]" 1
88 1 9 ASP HA 1 10 ALA H 2.500 . 2.900 2.995 2.950 3.030 0.130 7 0 "[ . 1 . ]" 1
89 1 9 ASP HA 1 10 ALA MB 3.000 . 4.500 4.643 4.614 4.666 0.166 6 0 "[ . 1 . ]" 1
90 1 9 ASP HA 1 11 ALA H 3.000 . 3.500 3.552 3.529 3.589 0.089 12 0 "[ . 1 . ]" 1
91 1 9 ASP HA 1 11 ALA MB 3.000 . 3.800 4.195 4.143 4.249 0.449 5 0 "[ . 1 . ]" 1
92 1 9 ASP HA 1 12 LEU H 4.000 . 5.000 3.593 3.533 3.652 . 0 0 "[ . 1 . ]" 1
93 1 9 ASP HA 1 12 LEU HB3 3.000 . 3.300 3.631 3.565 3.684 0.384 14 0 "[ . 1 . ]" 1
94 1 9 ASP HA 1 12 LEU MD1 3.000 . 3.800 3.346 3.160 3.444 . 0 0 "[ . 1 . ]" 1
95 1 9 ASP HA 1 12 LEU HG 4.000 . 5.000 5.231 5.141 5.271 0.271 12 0 "[ . 1 . ]" 1
96 1 9 ASP HB2 1 10 ALA MB 3.000 . 4.700 4.938 4.879 4.968 0.268 18 0 "[ . 1 . ]" 1
97 1 9 ASP HB3 1 10 ALA H 3.000 . 3.500 3.749 3.713 3.781 0.281 5 0 "[ . 1 . ]" 1
98 1 9 ASP HB3 1 10 ALA HA 4.000 . 5.000 4.568 4.494 4.675 . 0 0 "[ . 1 . ]" 1
99 1 9 ASP HB3 1 10 ALA MB 3.000 . 3.800 3.957 3.895 4.014 0.214 17 0 "[ . 1 . ]" 1
100 1 10 ALA H 1 10 ALA MB 2.500 . 3.400 2.493 2.420 2.572 . 0 0 "[ . 1 . ]" 1
101 1 10 ALA HA 1 11 ALA H 3.000 . 3.500 3.308 3.274 3.349 . 0 0 "[ . 1 . ]" 1
102 1 10 ALA HA 1 12 LEU H 4.000 . 5.000 3.850 3.635 4.027 . 0 0 "[ . 1 . ]" 1
103 1 10 ALA HA 1 13 SER H 3.000 . 3.500 3.408 3.291 3.470 . 0 0 "[ . 1 . ]" 1
104 1 10 ALA MB 1 11 ALA H 2.500 . 3.400 3.010 2.940 3.047 . 0 0 "[ . 1 . ]" 1
105 1 10 ALA MB 1 13 SER H 3.000 . 4.000 4.361 4.272 4.398 0.398 5 0 "[ . 1 . ]" 1
106 1 10 ALA MB 1 13 SER HB3 3.000 . 3.800 3.802 3.697 3.831 0.031 8 0 "[ . 1 . ]" 1
107 1 11 ALA H 1 11 ALA MB 2.500 . 3.400 2.115 2.101 2.136 . 0 0 "[ . 1 . ]" 1
108 1 11 ALA H 1 12 LEU H 3.000 . 3.500 2.339 2.271 2.413 . 0 0 "[ . 1 . ]" 1
109 1 11 ALA HA 1 12 LEU H 3.000 . 3.500 3.482 3.441 3.507 0.007 17 0 "[ . 1 . ]" 1
110 1 11 ALA HA 1 14 ASP H 3.000 . 3.500 3.507 3.399 3.555 0.055 19 0 "[ . 1 . ]" 1
111 1 11 ALA HA 1 14 ASP HA 4.000 . 5.000 4.724 4.710 4.758 . 0 0 "[ . 1 . ]" 1
112 1 11 ALA HA 1 14 ASP HB2 3.000 . 3.300 2.300 2.292 2.316 . 0 0 "[ . 1 . ]" 1
113 1 11 ALA HA 1 14 ASP HB3 3.000 . 3.300 2.323 2.282 2.431 . 0 0 "[ . 1 . ]" 1
114 1 11 ALA MB 1 12 LEU H 3.000 . 4.000 2.645 2.569 2.791 . 0 0 "[ . 1 . ]" 1
115 1 11 ALA MB 1 12 LEU HA 4.000 . 5.500 3.868 3.843 3.915 . 0 0 "[ . 1 . ]" 1
116 1 11 ALA MB 1 12 LEU MD2 2.500 . 3.700 3.740 3.587 3.818 0.118 15 0 "[ . 1 . ]" 1
117 1 11 ALA MB 1 14 ASP HB2 3.000 . 3.800 4.001 3.996 4.010 0.210 5 0 "[ . 1 . ]" 1
118 1 11 ALA MB 1 14 ASP HB3 3.000 . 3.800 3.555 3.493 3.651 . 0 0 "[ . 1 . ]" 1
119 1 12 LEU H 1 12 LEU HB3 3.000 . 3.500 2.201 2.149 2.288 . 0 0 "[ . 1 . ]" 1
120 1 12 LEU H 1 12 LEU MD1 3.000 . 4.000 3.776 3.699 3.818 . 0 0 "[ . 1 . ]" 1
121 1 12 LEU H 1 12 LEU MD2 3.000 . 4.000 1.883 1.801 1.950 . 0 0 "[ . 1 . ]" 1
122 1 12 LEU H 1 12 LEU HG 3.000 . 3.500 3.672 3.602 3.738 0.238 18 0 "[ . 1 . ]" 1
123 1 12 LEU H 1 13 SER H 3.000 . 3.500 2.417 2.320 2.493 . 0 0 "[ . 1 . ]" 1
124 1 12 LEU H 1 13 SER HB3 4.000 . 5.000 4.632 4.355 4.755 . 0 0 "[ . 1 . ]" 1
125 1 12 LEU HA 1 12 LEU MD1 3.000 . 3.800 4.056 4.045 4.068 0.268 5 0 "[ . 1 . ]" 1
126 1 12 LEU HA 1 12 LEU MD2 3.000 . 3.800 3.480 3.470 3.487 . 0 0 "[ . 1 . ]" 1
127 1 12 LEU HA 1 12 LEU HG 3.000 . 3.300 3.552 3.526 3.585 0.285 14 0 "[ . 1 . ]" 1
128 1 12 LEU HA 1 13 SER H 3.000 . 3.500 3.322 3.306 3.336 . 0 0 "[ . 1 . ]" 1
129 1 12 LEU HA 1 14 ASP H 4.000 . 5.000 3.530 3.482 3.579 . 0 0 "[ . 1 . ]" 1
130 1 12 LEU HA 1 15 LEU HB3 3.000 . 3.300 3.320 3.151 3.424 0.124 12 0 "[ . 1 . ]" 1
131 1 12 LEU HB3 1 12 LEU MD1 3.000 . 3.800 2.418 2.396 2.434 . 0 0 "[ . 1 . ]" 1
132 1 12 LEU HB3 1 12 LEU MD2 3.000 . 3.800 2.235 2.218 2.269 . 0 0 "[ . 1 . ]" 1
133 1 12 LEU HB3 1 13 SER H 3.000 . 3.500 3.917 3.890 3.964 0.464 14 0 "[ . 1 . ]" 1
134 1 12 LEU MD2 1 14 ASP HB2 3.000 . 4.500 4.810 4.717 4.868 0.368 15 0 "[ . 1 . ]" 1
135 1 12 LEU HG 1 13 SER H 3.000 . 3.500 3.411 3.334 3.469 . 0 0 "[ . 1 . ]" 1
136 1 13 SER H 1 13 SER HB3 3.000 . 3.500 2.588 2.456 2.637 . 0 0 "[ . 1 . ]" 1
137 1 13 SER H 1 14 ASP H 3.000 . 3.500 2.134 2.012 2.203 . 0 0 "[ . 1 . ]" 1
138 1 13 SER H 1 14 ASP HB2 3.000 . 3.500 3.374 3.336 3.431 . 0 0 "[ . 1 . ]" 1
139 1 13 SER H 1 14 ASP HB3 3.000 . 3.500 3.895 3.866 3.931 0.431 6 0 "[ . 1 . ]" 1
140 1 13 SER HA 1 14 ASP H 3.000 . 3.500 2.974 2.933 3.052 . 0 0 "[ . 1 . ]" 1
141 1 13 SER HA 1 14 ASP HB2 4.000 . 5.000 5.018 4.942 5.133 0.133 16 0 "[ . 1 . ]" 1
142 1 13 SER HA 1 14 ASP HB3 4.000 . 5.000 5.439 5.417 5.465 0.465 6 0 "[ . 1 . ]" 1
143 1 13 SER HA 1 15 LEU H 4.000 . 5.000 3.267 3.146 3.389 . 0 0 "[ . 1 . ]" 1
144 1 13 SER HA 1 16 GLU HB2 4.000 . 5.000 4.824 4.624 4.911 . 0 0 "[ . 1 . ]" 1
145 1 13 SER HA 1 16 GLU HB3 4.000 . 5.000 4.021 3.324 4.417 . 0 0 "[ . 1 . ]" 1
146 1 13 SER HA 1 16 GLU QG 4.000 . 5.000 2.436 2.249 2.864 . 0 0 "[ . 1 . ]" 1
147 1 13 SER HB3 1 14 ASP H 3.000 . 3.500 3.690 3.572 3.751 0.251 5 0 "[ . 1 . ]" 1
148 1 13 SER HB3 1 15 LEU H 4.000 . 5.000 5.069 4.941 5.156 0.156 5 0 "[ . 1 . ]" 1
149 1 14 ASP H 1 14 ASP HB2 3.000 . 3.500 2.601 2.484 2.693 . 0 0 "[ . 1 . ]" 1
150 1 14 ASP H 1 14 ASP HB3 3.000 . 3.500 2.521 2.403 2.603 . 0 0 "[ . 1 . ]" 1
151 1 14 ASP H 1 15 LEU H 3.000 . 3.500 1.961 1.830 2.102 . 0 0 "[ . 1 . ]" 1
152 1 14 ASP HA 1 15 LEU H 3.000 . 3.500 3.030 2.983 3.063 . 0 0 "[ . 1 . ]" 1
153 1 14 ASP HA 1 15 LEU HB3 3.000 . 4.900 4.962 4.854 5.010 0.110 14 0 "[ . 1 . ]" 1
154 1 14 ASP HA 1 15 LEU HG 4.000 . 6.300 6.676 6.607 6.770 0.470 12 0 "[ . 1 . ]" 1
155 1 14 ASP HA 1 17 ILE H 3.000 . 3.500 3.833 3.714 3.922 0.422 5 0 "[ . 1 . ]" 1
156 1 14 ASP HA 1 17 ILE HB 3.000 . 3.300 3.290 3.080 3.531 0.231 16 0 "[ . 1 . ]" 1
157 1 14 ASP HA 1 17 ILE MD 4.000 . 5.500 3.908 2.066 4.820 . 0 0 "[ . 1 . ]" 1
158 1 14 ASP HA 1 17 ILE QG 4.000 . 5.000 3.473 2.261 4.087 . 0 0 "[ . 1 . ]" 1
159 1 14 ASP HA 1 18 THR MG 4.000 . 5.500 3.772 3.618 4.066 . 0 0 "[ . 1 . ]" 1
160 1 14 ASP HB2 1 15 LEU H 3.000 . 3.500 3.976 3.910 4.014 0.514 18 7 "[* * . * -1 * . *+ ]" 1
161 1 14 ASP HB2 1 15 LEU HB3 4.000 . 5.000 5.366 5.304 5.428 0.428 11 0 "[ . 1 . ]" 1
162 1 14 ASP HB3 1 15 LEU H 3.000 . 3.500 3.426 3.321 3.514 0.014 7 0 "[ . 1 . ]" 1
163 1 14 ASP HB3 1 15 LEU HB3 4.000 . 5.000 4.398 4.289 4.505 . 0 0 "[ . 1 . ]" 1
164 1 14 ASP HB3 1 15 LEU QD 4.000 . 5.400 5.045 4.944 5.155 . 0 0 "[ . 1 . ]" 1
165 1 15 LEU H 1 15 LEU HB3 3.000 . 3.500 2.022 1.878 2.099 . 0 0 "[ . 1 . ]" 1
166 1 15 LEU H 1 15 LEU QD 3.000 . 4.000 3.491 3.164 3.639 . 0 0 "[ . 1 . ]" 1
167 1 15 LEU H 1 15 LEU HG 3.000 . 3.500 3.922 3.800 4.185 0.685 11 6 "[ * . - 1+* ** ]" 1
168 1 15 LEU H 1 16 GLU H 3.000 . 3.500 2.119 2.036 2.193 . 0 0 "[ . 1 . ]" 1
169 1 15 LEU H 1 16 GLU HB2 4.000 . 5.000 5.288 5.266 5.324 0.324 12 0 "[ . 1 . ]" 1
170 1 15 LEU H 1 16 GLU HB3 4.000 . 5.000 4.369 4.138 4.497 . 0 0 "[ . 1 . ]" 1
171 1 15 LEU H 1 16 GLU QG 4.000 . 5.000 2.628 2.525 2.827 . 0 0 "[ . 1 . ]" 1
172 1 15 LEU H 1 18 THR MG 4.000 . 5.500 3.451 3.331 3.684 . 0 0 "[ . 1 . ]" 1
173 1 15 LEU HA 1 15 LEU QD 3.000 . 3.800 2.582 2.245 3.193 . 0 0 "[ . 1 . ]" 1
174 1 15 LEU HA 1 15 LEU HG 3.000 . 3.300 3.112 2.590 3.347 0.047 18 0 "[ . 1 . ]" 1
175 1 15 LEU HA 1 16 GLU H 2.500 . 3.500 3.487 3.463 3.497 . 0 0 "[ . 1 . ]" 1
176 1 15 LEU HA 1 18 THR MG 4.000 . 5.500 1.983 1.969 2.003 . 0 0 "[ . 1 . ]" 1
177 1 15 LEU HB3 1 15 LEU QD 2.500 . 3.200 2.146 2.047 2.195 . 0 0 "[ . 1 . ]" 1
178 1 15 LEU HB3 1 16 GLU H 3.000 . 3.500 2.095 1.977 2.132 . 0 0 "[ . 1 . ]" 1
179 1 15 LEU HB3 1 16 GLU QG 3.000 . 3.300 3.500 3.322 3.825 0.525 2 3 "[ + . 1 *- ]" 1
180 1 15 LEU HB3 1 18 THR H 3.000 . 4.800 5.116 5.092 5.159 0.359 16 0 "[ . 1 . ]" 1
181 1 15 LEU HB3 1 18 THR MG 3.000 . 3.800 4.137 4.103 4.205 0.405 12 0 "[ . 1 . ]" 1
182 1 15 LEU QD 1 16 GLU H 3.000 . 4.000 2.609 1.795 2.996 0.005 16 0 "[ . 1 . ]" 1
183 1 15 LEU QD 1 16 GLU HA 3.000 . 3.800 3.128 2.059 3.641 . 0 0 "[ . 1 . ]" 1
184 1 15 LEU QD 1 16 GLU HB3 3.000 . 3.800 3.243 2.288 3.728 . 0 0 "[ . 1 . ]" 1
185 1 15 LEU QD 1 16 GLU QG 3.000 . 3.800 3.784 3.389 3.983 0.183 7 0 "[ . 1 . ]" 1
186 1 15 LEU QD 1 18 THR MG 2.500 . 3.700 3.121 2.791 3.692 . 0 0 "[ . 1 . ]" 1
187 1 15 LEU HG 1 16 GLU H 3.000 . 3.500 2.672 2.294 3.568 0.068 11 0 "[ . 1 . ]" 1
188 1 16 GLU H 1 16 GLU HB2 3.000 . 3.500 3.513 3.498 3.527 0.027 14 0 "[ . 1 . ]" 1
189 1 16 GLU H 1 16 GLU HB3 3.000 . 3.500 2.437 2.313 2.500 . 0 0 "[ . 1 . ]" 1
190 1 16 GLU H 1 16 GLU QG 3.000 . 3.500 1.882 1.756 2.131 0.044 9 0 "[ . 1 . ]" 1
191 1 16 GLU H 1 17 ILE H 3.000 . 3.500 2.559 2.517 2.633 . 0 0 "[ . 1 . ]" 1
192 1 16 GLU H 1 18 THR MG 4.000 . 5.500 3.883 3.846 3.939 . 0 0 "[ . 1 . ]" 1
193 1 16 GLU HA 1 16 GLU QG 3.000 . 3.300 3.238 3.235 3.247 . 0 0 "[ . 1 . ]" 1
194 1 16 GLU HA 1 17 ILE H 2.500 . 2.900 3.374 3.359 3.386 0.486 14 0 "[ . 1 . ]" 1
195 1 16 GLU HA 1 19 LEU HB3 3.000 . 3.300 2.697 2.391 3.372 0.072 12 0 "[ . 1 . ]" 1
196 1 16 GLU HB2 1 17 ILE H 3.000 . 3.500 3.630 3.578 3.696 0.196 8 0 "[ . 1 . ]" 1
197 1 16 GLU HB3 1 17 ILE H 3.000 . 3.500 3.768 3.675 3.838 0.338 3 0 "[ . 1 . ]" 1
198 1 16 GLU QG 1 17 ILE H 3.000 . 3.500 1.878 1.739 1.991 0.061 11 0 "[ . 1 . ]" 1
199 1 16 GLU QG 1 17 ILE MD 3.000 . 3.800 2.983 2.740 3.373 . 0 0 "[ . 1 . ]" 1
200 1 16 GLU QG 1 17 ILE MG 3.000 . 3.800 3.658 3.547 3.722 . 0 0 "[ . 1 . ]" 1
201 1 17 ILE H 1 17 ILE HB 3.000 . 3.500 2.346 2.066 2.938 . 0 0 "[ . 1 . ]" 1
202 1 17 ILE H 1 17 ILE MD 3.000 . 4.000 3.467 3.381 3.528 . 0 0 "[ . 1 . ]" 1
203 1 17 ILE H 1 17 ILE QG 3.000 . 3.500 3.203 1.691 3.903 0.403 3 0 "[ . 1 . ]" 1
204 1 17 ILE H 1 17 ILE MG 3.000 . 4.000 2.893 2.460 3.679 . 0 0 "[ . 1 . ]" 1
205 1 17 ILE H 1 18 THR H 3.000 . 3.500 2.389 2.314 2.468 . 0 0 "[ . 1 . ]" 1
206 1 17 ILE H 1 18 THR HB 4.000 . 5.000 4.947 4.894 4.999 . 0 0 "[ . 1 . ]" 1
207 1 17 ILE H 1 18 THR MG 3.000 . 4.000 3.181 3.080 3.249 . 0 0 "[ . 1 . ]" 1
208 1 17 ILE HA 1 17 ILE MD 3.000 . 3.800 2.704 2.153 3.870 0.070 16 0 "[ . 1 . ]" 1
209 1 17 ILE HA 1 17 ILE MG 2.500 . 3.200 2.878 2.204 3.198 . 0 0 "[ . 1 . ]" 1
210 1 17 ILE HA 1 18 THR H 2.500 . 2.900 3.320 3.301 3.347 0.447 8 0 "[ . 1 . ]" 1
211 1 17 ILE HA 1 20 GLU H 4.000 . 5.000 4.451 4.075 4.983 . 0 0 "[ . 1 . ]" 1
212 1 17 ILE HA 1 20 GLU HB3 4.000 . 5.000 3.771 3.224 4.535 . 0 0 "[ . 1 . ]" 1
213 1 17 ILE HA 1 20 GLU HG3 3.000 . 3.300 3.401 3.174 3.530 0.230 9 0 "[ . 1 . ]" 1
214 1 17 ILE HB 1 17 ILE MD 3.000 . 3.800 2.262 2.198 2.394 . 0 0 "[ . 1 . ]" 1
215 1 17 ILE HB 1 18 THR H 3.000 . 3.500 3.368 3.052 3.546 0.046 18 0 "[ . 1 . ]" 1
216 1 17 ILE HB 1 18 THR HA 4.000 . 5.000 5.130 4.140 5.579 0.579 3 13 "[- +**** ** **. ***]" 1
217 1 17 ILE HB 1 18 THR HB 4.000 . 5.000 4.573 3.257 5.175 0.175 14 0 "[ . 1 . ]" 1
218 1 17 ILE HB 1 18 THR MG 3.000 . 3.800 3.749 2.970 4.165 0.365 14 0 "[ . 1 . ]" 1
219 1 17 ILE QG 1 18 THR H 3.000 . 3.500 3.894 3.424 4.155 0.655 18 13 "[* ***** ** *-. *+*]" 1
220 1 17 ILE QG 1 18 THR HA 4.000 . 5.000 4.808 4.353 5.484 0.484 15 0 "[ . 1 . ]" 1
221 1 17 ILE MG 1 18 THR H 3.000 . 4.000 2.814 2.190 4.069 0.069 2 0 "[ . 1 . ]" 1
222 1 17 ILE MG 1 18 THR HB 3.000 . 3.800 3.004 2.420 4.210 0.410 8 0 "[ . 1 . ]" 1
223 1 17 ILE MG 1 18 THR MG 2.500 . 3.700 2.826 2.163 4.233 0.533 16 6 "[ * . * 1*- *+ ]" 1
224 1 18 THR H 1 18 THR HB 3.000 . 3.500 3.033 2.960 3.174 . 0 0 "[ . 1 . ]" 1
225 1 18 THR H 1 18 THR MG 3.000 . 4.000 1.774 1.730 1.855 0.070 14 0 "[ . 1 . ]" 1
226 1 18 THR H 1 20 GLU H 4.000 . 5.000 3.428 3.291 3.721 . 0 0 "[ . 1 . ]" 1
227 1 18 THR H 1 20 GLU HB3 4.000 . 5.000 4.949 4.786 5.223 0.223 18 0 "[ . 1 . ]" 1
228 1 18 THR H 1 20 GLU HG3 4.000 . 5.000 3.280 2.980 3.499 . 0 0 "[ . 1 . ]" 1
229 1 18 THR HA 1 18 THR MG 3.000 . 3.800 3.144 3.125 3.155 . 0 0 "[ . 1 . ]" 1
230 1 18 THR HA 1 19 LEU H 2.500 . 2.900 3.316 3.271 3.373 0.473 14 0 "[ . 1 . ]" 1
231 1 18 THR HA 1 20 GLU H 4.000 . 5.000 3.436 3.035 3.920 . 0 0 "[ . 1 . ]" 1
232 1 18 THR HA 1 20 GLU HG3 4.000 . 5.000 2.905 2.732 3.181 . 0 0 "[ . 1 . ]" 1
233 1 18 THR HB 1 19 LEU H 3.000 . 4.100 4.230 4.178 4.308 0.208 11 0 "[ . 1 . ]" 1
234 1 18 THR HB 1 20 GLU H 4.000 . 5.000 5.227 5.037 5.522 0.522 13 1 "[ . 1 + . ]" 1
235 1 18 THR HB 1 20 GLU HG3 4.000 . 5.000 4.882 4.806 5.008 0.008 18 0 "[ . 1 . ]" 1
236 1 18 THR MG 1 19 LEU H 3.000 . 4.000 2.544 2.406 2.680 . 0 0 "[ . 1 . ]" 1
237 1 18 THR MG 1 20 GLU H 3.000 . 4.000 4.024 3.912 4.114 0.114 15 0 "[ . 1 . ]" 1
238 1 18 THR MG 1 20 GLU HG3 3.000 . 3.800 4.285 4.145 4.382 0.582 10 9 "[* **** -+ . * *]" 1
239 1 19 LEU H 1 19 LEU HB3 3.000 . 3.500 2.546 2.368 3.168 . 0 0 "[ . 1 . ]" 1
240 1 19 LEU H 1 19 LEU MD1 3.000 . 4.000 4.129 3.322 4.234 0.234 13 0 "[ . 1 . ]" 1
241 1 19 LEU H 1 19 LEU HG 3.000 . 4.200 4.395 4.285 4.679 0.479 9 0 "[ . 1 . ]" 1
242 1 19 LEU H 1 20 GLU H 3.000 . 3.500 1.975 1.770 2.326 0.030 7 0 "[ . 1 . ]" 1
243 1 19 LEU H 1 20 GLU HB2 4.000 . 5.000 5.292 5.249 5.380 0.380 14 0 "[ . 1 . ]" 1
244 1 19 LEU H 1 20 GLU HB3 4.000 . 5.000 4.258 4.202 4.335 . 0 0 "[ . 1 . ]" 1
245 1 19 LEU H 1 20 GLU HG3 4.000 . 5.000 2.736 2.510 2.940 . 0 0 "[ . 1 . ]" 1
246 1 19 LEU HA 1 19 LEU MD1 3.000 . 3.800 2.259 2.052 3.781 . 0 0 "[ . 1 . ]" 1
247 1 19 LEU HA 1 19 LEU HG 3.000 . 3.300 3.293 2.319 3.648 0.348 9 0 "[ . 1 . ]" 1
248 1 19 LEU HA 1 20 GLU H 2.500 . 2.900 3.106 2.958 3.319 0.419 13 0 "[ . 1 . ]" 1
249 1 19 LEU HA 1 20 GLU HG3 4.000 . 5.000 4.423 4.299 4.584 . 0 0 "[ . 1 . ]" 1
250 1 19 LEU HB3 1 19 LEU MD1 2.500 . 3.200 2.959 2.207 3.197 . 0 0 "[ . 1 . ]" 1
251 1 19 LEU HB3 1 20 GLU H 3.000 . 3.500 3.415 2.623 3.808 0.308 12 0 "[ . 1 . ]" 1
252 1 19 LEU HB3 1 20 GLU HA 4.000 . 5.000 4.454 3.879 4.742 . 0 0 "[ . 1 . ]" 1
253 1 19 LEU MD1 1 20 GLU H 3.000 . 4.000 4.171 3.570 4.413 0.413 13 0 "[ . 1 . ]" 1
254 1 20 GLU H 1 20 GLU HB2 3.000 . 3.500 3.549 3.505 3.579 0.079 13 0 "[ . 1 . ]" 1
255 1 20 GLU H 1 20 GLU HB3 3.000 . 3.500 2.921 2.634 3.175 . 0 0 "[ . 1 . ]" 1
256 1 20 GLU H 1 20 GLU HG3 3.000 . 3.500 1.713 1.692 1.787 0.108 19 0 "[ . 1 . ]" 1
257 1 20 GLU HA 1 20 GLU HG3 3.000 . 3.300 3.557 3.544 3.579 0.279 11 0 "[ . 1 . ]" 1
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