NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
613335 |
5u9y   |
30216 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_5u9y
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 244
_Distance_constraint_stats_list.Viol_count 292
_Distance_constraint_stats_list.Viol_total 162.478
_Distance_constraint_stats_list.Viol_max 0.199
_Distance_constraint_stats_list.Viol_rms 0.0268
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0067
_Distance_constraint_stats_list.Viol_average_violations_only 0.0556
_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 0.078 0.012 3 0 "[ . 1]"
1 3 VAL 0.078 0.012 3 0 "[ . 1]"
1 4 ASP 0.150 0.086 5 0 "[ . 1]"
1 5 ILE 0.024 0.010 3 0 "[ . 1]"
1 6 LEU 0.960 0.094 5 0 "[ . 1]"
1 7 LYS 5.079 0.150 7 0 "[ . 1]"
1 8 GLY 0.607 0.072 3 0 "[ . 1]"
1 9 ALA 0.514 0.072 3 0 "[ . 1]"
1 10 ALA 0.003 0.003 5 0 "[ . 1]"
1 11 LYS 1.683 0.171 8 0 "[ . 1]"
1 12 ASP 0.000 0.000 . 0 "[ . 1]"
1 13 ILE 0.003 0.003 5 0 "[ . 1]"
1 14 ALA 0.080 0.022 4 0 "[ . 1]"
1 15 GLY 0.090 0.017 7 0 "[ . 1]"
1 16 HIS 0.000 0.000 . 0 "[ . 1]"
1 17 LEU 0.006 0.002 4 0 "[ . 1]"
1 18 ALA 0.044 0.014 6 0 "[ . 1]"
1 19 SER 0.180 0.019 7 0 "[ . 1]"
1 20 LYS 0.532 0.132 9 0 "[ . 1]"
1 21 VAL 0.006 0.002 4 0 "[ . 1]"
1 22 MET 1.882 0.199 5 0 "[ . 1]"
1 23 ASN 1.524 0.171 9 0 "[ . 1]"
1 24 LYS 1.800 0.161 4 0 "[ . 1]"
1 25 LEU 1.827 0.137 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 1 GLY HA2 1 2 VAL H 5.500 . 5.500 2.886 2.201 3.573 . 0 0 "[ . 1]" 1
2 1 1 GLY HA2 1 3 VAL H 5.500 . 5.500 4.531 4.098 5.294 . 0 0 "[ . 1]" 1
3 1 1 GLY HA3 1 2 VAL H 5.500 . 5.500 3.088 2.212 3.507 . 0 0 "[ . 1]" 1
4 1 1 GLY HA3 1 3 VAL H 5.500 . 5.500 4.833 4.044 5.369 . 0 0 "[ . 1]" 1
5 1 2 VAL H 1 3 VAL H 5.500 . 5.500 2.953 2.813 2.999 . 0 0 "[ . 1]" 1
6 1 2 VAL HA 1 2 VAL HB . . 2.800 2.701 2.699 2.704 . 0 0 "[ . 1]" 1
7 1 2 VAL HA 1 3 VAL H 5.500 . 5.500 3.577 3.576 3.578 . 0 0 "[ . 1]" 1
8 1 2 VAL HA 1 4 ASP H 5.500 . 5.500 4.280 4.114 4.665 . 0 0 "[ . 1]" 1
9 1 2 VAL HA 1 5 ILE H 5.500 . 5.500 3.529 3.323 3.863 . 0 0 "[ . 1]" 1
10 1 2 VAL HA 1 5 ILE HB 3.400 . 3.400 3.054 2.794 3.391 . 0 0 "[ . 1]" 1
11 1 2 VAL HA 1 6 LEU H 5.500 . 5.500 4.090 3.801 4.647 . 0 0 "[ . 1]" 1
12 1 2 VAL HB 1 3 VAL H 2.800 . 2.800 2.808 2.805 2.812 0.012 3 0 "[ . 1]" 1
13 1 3 VAL H 1 3 VAL HB . . 2.800 2.626 2.498 2.701 . 0 0 "[ . 1]" 1
14 1 3 VAL H 1 4 ASP H . . 3.400 2.702 2.632 2.766 . 0 0 "[ . 1]" 1
15 1 3 VAL HA 1 3 VAL MG1 3.400 . 3.400 2.285 2.256 2.325 . 0 0 "[ . 1]" 1
16 1 3 VAL HA 1 3 VAL MG2 3.400 . 3.400 2.393 2.335 2.432 . 0 0 "[ . 1]" 1
17 1 3 VAL HA 1 4 ASP H 5.500 . 5.500 3.513 3.494 3.550 . 0 0 "[ . 1]" 1
18 1 3 VAL HA 1 5 ILE H 5.500 . 5.500 4.308 3.941 4.556 . 0 0 "[ . 1]" 1
19 1 3 VAL HA 1 6 LEU H 5.500 . 5.500 3.367 3.137 3.504 . 0 0 "[ . 1]" 1
20 1 3 VAL HA 1 7 LYS H 5.500 . 5.500 3.966 3.749 4.117 . 0 0 "[ . 1]" 1
21 1 3 VAL HB 1 4 ASP H . . 3.400 2.761 2.544 2.871 . 0 0 "[ . 1]" 1
22 1 3 VAL MG1 1 4 ASP H 5.500 . 5.500 3.702 3.548 3.838 . 0 0 "[ . 1]" 1
23 1 3 VAL MG2 1 4 ASP H 5.500 . 5.500 3.772 3.692 3.923 . 0 0 "[ . 1]" 1
24 1 4 ASP H 1 4 ASP HB2 . . 3.400 2.487 2.358 2.913 . 0 0 "[ . 1]" 1
25 1 4 ASP H 1 4 ASP HB3 3.400 . 3.400 2.726 2.533 3.486 0.086 5 0 "[ . 1]" 1
26 1 4 ASP H 1 5 ILE H 2.800 . 2.800 2.605 2.536 2.802 0.002 5 0 "[ . 1]" 1
27 1 4 ASP H 1 6 LEU H 5.500 . 5.500 3.976 3.856 4.120 . 0 0 "[ . 1]" 1
28 1 4 ASP HA 1 5 ILE H 5.500 . 5.500 3.529 3.494 3.559 . 0 0 "[ . 1]" 1
29 1 4 ASP HA 1 6 LEU H 5.500 . 5.500 4.489 4.406 4.592 . 0 0 "[ . 1]" 1
30 1 4 ASP HA 1 7 LYS H 5.500 . 5.500 4.022 3.909 4.148 . 0 0 "[ . 1]" 1
31 1 4 ASP HA 1 7 LYS HB2 5.500 3.900 5.500 3.894 3.889 3.897 0.011 3 0 "[ . 1]" 1
32 1 4 ASP HA 1 7 LYS HB3 5.500 . 5.500 4.243 3.989 4.530 . 0 0 "[ . 1]" 1
33 1 4 ASP HA 1 8 GLY H 5.500 . 5.500 4.274 3.881 4.983 . 0 0 "[ . 1]" 1
34 1 4 ASP HB2 1 5 ILE H 5.500 . 5.500 3.706 2.492 3.936 . 0 0 "[ . 1]" 1
35 1 4 ASP HB3 1 5 ILE H 5.500 . 5.500 2.814 2.525 3.858 . 0 0 "[ . 1]" 1
36 1 5 ILE H 1 5 ILE HB 3.400 . 3.400 2.417 2.385 2.453 . 0 0 "[ . 1]" 1
37 1 5 ILE H 1 5 ILE MD 5.500 . 5.500 3.405 3.326 3.452 . 0 0 "[ . 1]" 1
38 1 5 ILE H 1 5 ILE HG13 5.500 . 5.500 2.363 2.255 2.437 . 0 0 "[ . 1]" 1
39 1 5 ILE H 1 6 LEU H . . 2.800 2.426 2.371 2.596 . 0 0 "[ . 1]" 1
40 1 5 ILE HA 1 5 ILE HG13 2.800 . 2.800 2.790 2.753 2.810 0.010 3 0 "[ . 1]" 1
41 1 5 ILE HA 1 5 ILE MG . . 3.400 2.354 2.328 2.376 . 0 0 "[ . 1]" 1
42 1 5 ILE HA 1 6 LEU H 5.500 . 5.500 3.523 3.509 3.538 . 0 0 "[ . 1]" 1
43 1 5 ILE HB 1 6 LEU H 5.500 . 5.500 2.783 2.710 2.861 . 0 0 "[ . 1]" 1
44 1 6 LEU H 1 6 LEU HB3 3.400 . 3.400 3.492 3.489 3.494 0.094 5 0 "[ . 1]" 1
45 1 6 LEU H 1 6 LEU MD1 5.500 . 5.500 3.289 3.268 3.351 . 0 0 "[ . 1]" 1
46 1 6 LEU H 1 6 LEU MD2 5.500 . 5.500 4.034 4.017 4.038 . 0 0 "[ . 1]" 1
47 1 6 LEU H 1 6 LEU HG . . 2.800 2.804 2.798 2.808 0.008 3 0 "[ . 1]" 1
48 1 6 LEU H 1 7 LYS H 5.500 . 5.500 2.805 2.745 2.856 . 0 0 "[ . 1]" 1
49 1 6 LEU HA 1 6 LEU MD2 3.400 . 3.400 2.243 2.217 2.257 . 0 0 "[ . 1]" 1
50 1 6 LEU HA 1 6 LEU HG 3.400 . 3.400 2.390 2.374 2.426 . 0 0 "[ . 1]" 1
51 1 6 LEU HA 1 7 LYS H 5.500 . 5.500 3.570 3.562 3.574 . 0 0 "[ . 1]" 1
52 1 6 LEU HA 1 8 GLY H 5.500 . 5.500 4.771 4.649 4.902 . 0 0 "[ . 1]" 1
53 1 6 LEU HA 1 9 ALA MB 3.400 . 3.400 2.628 2.391 2.716 . 0 0 "[ . 1]" 1
54 1 6 LEU HA 1 10 ALA H 5.500 . 5.500 4.691 3.863 5.187 . 0 0 "[ . 1]" 1
55 1 7 LYS H 1 7 LYS HB3 3.400 . 3.400 3.053 3.028 3.132 . 0 0 "[ . 1]" 1
56 1 7 LYS H 1 7 LYS HD3 3.400 . 3.400 3.352 3.143 3.403 0.003 10 0 "[ . 1]" 1
57 1 7 LYS H 1 7 LYS HG2 5.500 . 5.500 4.599 4.547 4.619 . 0 0 "[ . 1]" 1
58 1 7 LYS H 1 7 LYS HG3 5.500 . 5.500 4.344 4.298 4.368 . 0 0 "[ . 1]" 1
59 1 7 LYS H 1 8 GLY H 5.500 . 5.500 2.730 2.592 2.982 . 0 0 "[ . 1]" 1
60 1 7 LYS HA 1 7 LYS HB3 2.800 . 2.800 2.923 2.898 2.940 0.140 3 0 "[ . 1]" 1
61 1 7 LYS HA 1 7 LYS HD3 3.400 2.400 3.400 2.510 2.468 2.558 . 0 0 "[ . 1]" 1
62 1 7 LYS HA 1 7 LYS HG2 . . 3.400 3.493 3.480 3.508 0.108 3 0 "[ . 1]" 1
63 1 7 LYS HA 1 7 LYS HG3 2.800 . 2.800 2.235 2.205 2.266 . 0 0 "[ . 1]" 1
64 1 7 LYS HA 1 10 ALA H 5.500 . 5.500 3.505 3.378 3.626 . 0 0 "[ . 1]" 1
65 1 7 LYS HA 1 10 ALA MB 5.500 . 5.500 3.187 2.813 3.538 . 0 0 "[ . 1]" 1
66 1 7 LYS HA 1 11 LYS H 5.500 . 5.500 5.015 4.171 5.450 . 0 0 "[ . 1]" 1
67 1 7 LYS HB2 1 7 LYS HD3 2.800 . 2.800 2.281 2.267 2.310 . 0 0 "[ . 1]" 1
68 1 7 LYS HB2 1 8 GLY H 5.500 . 5.500 3.316 3.242 3.377 . 0 0 "[ . 1]" 1
69 1 7 LYS HB3 1 7 LYS HD3 3.400 2.400 3.400 3.498 3.495 3.503 0.103 7 0 "[ . 1]" 1
70 1 7 LYS HB3 1 7 LYS HE3 . . 3.400 3.440 3.434 3.447 0.047 10 0 "[ . 1]" 1
71 1 7 LYS HB3 1 8 GLY H 5.500 . 5.500 2.545 2.338 2.661 . 0 0 "[ . 1]" 1
72 1 7 LYS HD3 1 7 LYS HG2 2.800 . 2.800 2.947 2.946 2.950 0.150 7 0 "[ . 1]" 1
73 1 7 LYS HD3 1 8 GLY H 5.500 . 5.500 5.089 5.009 5.139 . 0 0 "[ . 1]" 1
74 1 8 GLY H 1 8 GLY HA2 2.800 . 2.800 2.809 2.803 2.818 0.018 10 0 "[ . 1]" 1
75 1 8 GLY H 1 8 GLY HA3 2.800 . 2.800 2.301 2.299 2.303 . 0 0 "[ . 1]" 1
76 1 8 GLY H 1 9 ALA H 3.400 . 3.400 2.636 2.605 2.657 . 0 0 "[ . 1]" 1
77 1 8 GLY HA2 1 9 ALA H 3.400 . 3.400 3.451 3.448 3.472 0.072 3 0 "[ . 1]" 1
78 1 8 GLY HA2 1 11 LYS H 5.500 . 5.500 3.522 3.358 3.676 . 0 0 "[ . 1]" 1
79 1 8 GLY HA2 1 12 ASP H 5.500 . 5.500 4.984 4.299 5.433 . 0 0 "[ . 1]" 1
80 1 8 GLY HA3 1 9 ALA H 5.500 . 5.500 3.022 2.968 3.030 . 0 0 "[ . 1]" 1
81 1 9 ALA H 1 9 ALA MB . . 2.800 2.217 2.191 2.263 . 0 0 "[ . 1]" 1
82 1 9 ALA H 1 10 ALA H 3.400 . 3.400 2.579 2.486 2.689 . 0 0 "[ . 1]" 1
83 1 9 ALA HA 1 10 ALA H 5.500 . 5.500 3.542 3.509 3.564 . 0 0 "[ . 1]" 1
84 1 9 ALA HA 1 12 ASP H 5.500 . 5.500 3.435 3.284 3.685 . 0 0 "[ . 1]" 1
85 1 9 ALA HA 1 12 ASP HB2 5.500 . 5.500 3.571 3.290 4.163 . 0 0 "[ . 1]" 1
86 1 9 ALA HA 1 12 ASP HB3 5.500 . 5.500 3.470 2.788 4.149 . 0 0 "[ . 1]" 1
87 1 9 ALA MB 1 12 ASP H 5.500 . 5.500 4.484 4.322 4.630 . 0 0 "[ . 1]" 1
88 1 10 ALA H 1 10 ALA MB . . 2.800 2.220 2.187 2.235 . 0 0 "[ . 1]" 1
89 1 10 ALA H 1 11 LYS H 5.500 . 5.500 2.678 2.582 2.750 . 0 0 "[ . 1]" 1
90 1 10 ALA HA 1 11 LYS H 5.500 . 5.500 3.496 3.475 3.561 . 0 0 "[ . 1]" 1
91 1 10 ALA HA 1 12 ASP H 5.500 . 5.500 4.166 3.874 4.604 . 0 0 "[ . 1]" 1
92 1 10 ALA HA 1 13 ILE HB 3.400 . 3.400 3.090 2.726 3.403 0.003 5 0 "[ . 1]" 1
93 1 10 ALA MB 1 11 LYS H 5.500 . 5.500 2.726 2.399 2.834 . 0 0 "[ . 1]" 1
94 1 11 LYS H 1 11 LYS HB3 2.800 . 2.800 2.756 2.308 2.813 0.013 1 0 "[ . 1]" 1
95 1 11 LYS H 1 11 LYS HD3 5.500 . 5.500 5.041 4.832 5.260 . 0 0 "[ . 1]" 1
96 1 11 LYS H 1 11 LYS HG2 5.500 . 5.500 4.488 4.294 4.539 . 0 0 "[ . 1]" 1
97 1 11 LYS H 1 11 LYS HG3 5.500 . 5.500 4.248 4.190 4.471 . 0 0 "[ . 1]" 1
98 1 11 LYS H 1 12 ASP H 3.400 . 3.400 2.613 2.466 2.785 . 0 0 "[ . 1]" 1
99 1 11 LYS HA 1 11 LYS HB3 2.800 . 2.800 2.961 2.955 2.971 0.171 8 0 "[ . 1]" 1
100 1 11 LYS HA 1 11 LYS HD3 5.500 . 5.500 4.505 4.434 4.595 . 0 0 "[ . 1]" 1
101 1 11 LYS HA 1 11 LYS HG2 3.400 . 3.400 2.764 2.517 3.397 . 0 0 "[ . 1]" 1
102 1 11 LYS HA 1 12 ASP H 5.500 . 5.500 3.509 3.486 3.545 . 0 0 "[ . 1]" 1
103 1 11 LYS HA 1 13 ILE H 5.500 . 5.500 4.505 4.360 4.884 . 0 0 "[ . 1]" 1
104 1 11 LYS HA 1 14 ALA H 5.500 . 5.500 3.749 3.564 4.008 . 0 0 "[ . 1]" 1
105 1 11 LYS HA 1 14 ALA MB 5.500 . 5.500 2.800 2.544 2.920 . 0 0 "[ . 1]" 1
106 1 11 LYS HA 1 15 GLY H 5.500 . 5.500 4.327 4.035 4.850 . 0 0 "[ . 1]" 1
107 1 11 LYS HB3 1 12 ASP H 3.400 . 3.400 2.750 2.514 2.897 . 0 0 "[ . 1]" 1
108 1 11 LYS HE3 1 11 LYS HG3 3.400 . 3.400 2.758 2.358 3.309 . 0 0 "[ . 1]" 1
109 1 12 ASP H 1 12 ASP HB2 3.400 . 3.400 2.522 2.353 2.670 . 0 0 "[ . 1]" 1
110 1 12 ASP H 1 12 ASP HB3 3.400 . 3.400 2.557 2.441 2.721 . 0 0 "[ . 1]" 1
111 1 12 ASP H 1 13 ILE H 3.400 . 3.400 2.653 2.466 2.823 . 0 0 "[ . 1]" 1
112 1 12 ASP HA 1 12 ASP HB2 2.800 . 2.800 2.483 2.430 2.557 . 0 0 "[ . 1]" 1
113 1 12 ASP HA 1 13 ILE H 5.500 . 5.500 3.550 3.524 3.572 . 0 0 "[ . 1]" 1
114 1 12 ASP HA 1 14 ALA H 5.500 . 5.500 4.908 4.581 5.136 . 0 0 "[ . 1]" 1
115 1 12 ASP HA 1 15 GLY H 5.500 . 5.500 3.695 3.529 3.973 . 0 0 "[ . 1]" 1
116 1 12 ASP HA 1 16 HIS HD2 5.500 . 5.500 5.286 4.867 5.495 . 0 0 "[ . 1]" 1
117 1 12 ASP HB2 1 13 ILE H 5.500 . 5.500 3.808 3.663 3.973 . 0 0 "[ . 1]" 1
118 1 12 ASP HB3 1 13 ILE H 5.500 . 5.500 2.515 2.270 2.713 . 0 0 "[ . 1]" 1
119 1 13 ILE H 1 13 ILE HB 3.400 . 3.400 2.510 2.419 2.666 . 0 0 "[ . 1]" 1
120 1 13 ILE H 1 13 ILE MD 5.500 . 5.500 3.398 3.344 3.490 . 0 0 "[ . 1]" 1
121 1 13 ILE H 1 13 ILE HG12 5.500 . 5.500 3.434 3.009 3.669 . 0 0 "[ . 1]" 1
122 1 13 ILE H 1 13 ILE HG13 5.500 . 5.500 2.079 1.824 2.293 . 0 0 "[ . 1]" 1
123 1 13 ILE H 1 14 ALA H 3.400 . 3.400 2.739 2.612 2.856 . 0 0 "[ . 1]" 1
124 1 13 ILE HA 1 13 ILE HG12 . . 3.400 2.587 2.558 2.633 . 0 0 "[ . 1]" 1
125 1 13 ILE HA 1 13 ILE HG13 . . 3.400 2.918 2.796 3.203 . 0 0 "[ . 1]" 1
126 1 13 ILE HA 1 14 ALA H 5.500 . 5.500 3.570 3.560 3.574 . 0 0 "[ . 1]" 1
127 1 13 ILE HA 1 15 GLY H 5.500 . 5.500 3.730 3.594 3.834 . 0 0 "[ . 1]" 1
128 1 13 ILE HA 1 16 HIS H 5.500 . 5.500 3.996 3.808 4.121 . 0 0 "[ . 1]" 1
129 1 13 ILE HA 1 16 HIS HB3 5.500 . 5.500 5.310 5.035 5.433 . 0 0 "[ . 1]" 1
130 1 13 ILE HA 1 16 HIS HD2 5.500 . 5.500 2.639 2.373 2.876 . 0 0 "[ . 1]" 1
131 1 13 ILE HA 1 17 LEU H 5.500 . 5.500 4.902 4.503 5.172 . 0 0 "[ . 1]" 1
132 1 13 ILE HB 1 13 ILE MD 3.400 . 3.400 2.298 2.246 2.330 . 0 0 "[ . 1]" 1
133 1 13 ILE HB 1 14 ALA H 3.400 . 3.400 2.307 2.224 2.457 . 0 0 "[ . 1]" 1
134 1 13 ILE MD 1 14 ALA H 5.500 . 5.500 4.188 4.111 4.338 . 0 0 "[ . 1]" 1
135 1 13 ILE HG13 1 14 ALA H 5.500 . 5.500 4.128 3.811 4.245 . 0 0 "[ . 1]" 1
136 1 13 ILE MG 1 14 ALA H 5.500 . 5.500 3.206 3.055 3.439 . 0 0 "[ . 1]" 1
137 1 14 ALA H 1 14 ALA HA 2.800 . 2.800 2.804 2.777 2.822 0.022 4 0 "[ . 1]" 1
138 1 14 ALA H 1 14 ALA MB . . 2.800 2.223 2.194 2.233 . 0 0 "[ . 1]" 1
139 1 14 ALA H 1 15 GLY H . . 3.400 2.674 2.617 2.730 . 0 0 "[ . 1]" 1
140 1 14 ALA HA 1 15 GLY H 5.500 . 5.500 3.404 3.381 3.455 . 0 0 "[ . 1]" 1
141 1 14 ALA HA 1 16 HIS H 5.500 3.900 5.500 4.771 4.677 4.865 . 0 0 "[ . 1]" 1
142 1 14 ALA HA 1 17 LEU QB 5.500 . 5.500 2.158 2.086 2.251 . 0 0 "[ . 1]" 1
143 1 15 GLY H 1 15 GLY HA2 2.800 . 2.800 2.809 2.804 2.817 0.017 7 0 "[ . 1]" 1
144 1 15 GLY H 1 15 GLY HA3 2.800 . 2.800 2.299 2.298 2.300 . 0 0 "[ . 1]" 1
145 1 15 GLY HA2 1 18 ALA H 5.500 . 5.500 3.924 3.514 4.302 . 0 0 "[ . 1]" 1
146 1 15 GLY HA3 1 16 HIS H 5.500 . 5.500 2.555 2.550 2.579 . 0 0 "[ . 1]" 1
147 1 15 GLY HA3 1 18 ALA H 5.500 . 5.500 4.967 4.585 5.330 . 0 0 "[ . 1]" 1
148 1 16 HIS H 1 16 HIS HB3 2.800 . 2.800 2.596 2.500 2.692 . 0 0 "[ . 1]" 1
149 1 16 HIS H 1 16 HIS HD2 5.500 . 5.500 2.589 2.313 2.898 . 0 0 "[ . 1]" 1
150 1 16 HIS H 1 17 LEU H 3.400 . 3.400 2.556 2.504 2.628 . 0 0 "[ . 1]" 1
151 1 16 HIS HA 1 16 HIS HB3 2.800 . 2.800 2.456 2.416 2.502 . 0 0 "[ . 1]" 1
152 1 16 HIS HA 1 17 LEU H 5.500 . 5.500 3.414 3.406 3.459 . 0 0 "[ . 1]" 1
153 1 16 HIS HA 1 18 ALA H 5.500 . 5.500 4.778 4.274 5.123 . 0 0 "[ . 1]" 1
154 1 16 HIS HA 1 19 SER H 5.500 . 5.500 3.866 3.695 4.349 . 0 0 "[ . 1]" 1
155 1 16 HIS HB3 1 16 HIS HD2 3.400 . 3.400 2.805 2.758 2.851 . 0 0 "[ . 1]" 1
156 1 16 HIS HB3 1 17 LEU H 5.500 . 5.500 4.203 4.156 4.264 . 0 0 "[ . 1]" 1
157 1 17 LEU H 1 17 LEU QB 2.800 . 2.800 2.183 2.158 2.204 . 0 0 "[ . 1]" 1
158 1 17 LEU H 1 18 ALA H 3.400 . 3.400 2.561 2.329 2.787 . 0 0 "[ . 1]" 1
159 1 17 LEU HA 1 17 LEU QB . . 2.800 2.492 2.484 2.502 . 0 0 "[ . 1]" 1
160 1 17 LEU HA 1 17 LEU QD 2.800 . 2.800 1.907 1.905 1.908 . 0 0 "[ . 1]" 1
161 1 17 LEU HA 1 18 ALA H 5.500 . 5.500 3.553 3.498 3.568 . 0 0 "[ . 1]" 1
162 1 17 LEU HA 1 21 VAL H 5.500 . 5.500 5.140 4.692 5.502 0.002 4 0 "[ . 1]" 1
163 1 17 LEU QB 1 18 ALA H 3.400 . 3.400 2.312 2.034 2.793 . 0 0 "[ . 1]" 1
164 1 18 ALA H 1 18 ALA HA 2.800 . 2.800 2.783 2.734 2.809 0.009 2 0 "[ . 1]" 1
165 1 18 ALA H 1 19 SER H 5.500 . 5.500 2.754 2.702 2.833 . 0 0 "[ . 1]" 1
166 1 18 ALA HA 1 19 SER H 3.400 . 3.400 3.356 3.275 3.414 0.014 6 0 "[ . 1]" 1
167 1 18 ALA HA 1 21 VAL H 5.500 . 5.500 3.689 3.188 4.218 . 0 0 "[ . 1]" 1
168 1 18 ALA HA 1 21 VAL HB 5.500 . 5.500 3.378 2.621 4.013 . 0 0 "[ . 1]" 1
169 1 18 ALA MB 1 19 SER H 5.500 . 5.500 3.123 2.989 3.279 . 0 0 "[ . 1]" 1
170 1 19 SER H 1 19 SER HB3 . . 2.800 2.283 2.175 2.394 . 0 0 "[ . 1]" 1
171 1 19 SER H 1 20 LYS H 2.800 . 2.800 2.570 2.262 2.806 0.006 10 0 "[ . 1]" 1
172 1 19 SER HA 1 19 SER HB3 2.800 . 2.800 2.676 2.602 2.736 . 0 0 "[ . 1]" 1
173 1 19 SER HA 1 22 MET H . . 3.400 3.347 3.254 3.408 0.008 2 0 "[ . 1]" 1
174 1 19 SER HA 1 22 MET HB3 5.500 . 5.500 2.857 2.584 3.347 . 0 0 "[ . 1]" 1
175 1 19 SER HB3 1 20 LYS H . . 3.400 3.412 3.404 3.419 0.019 7 0 "[ . 1]" 1
176 1 19 SER HB3 1 23 ASN QD 5.500 . 5.500 4.375 4.226 4.506 . 0 0 "[ . 1]" 1
177 1 19 SER HB3 1 23 ASN HD22 5.500 . 5.500 5.379 4.322 5.503 0.003 2 0 "[ . 1]" 1
178 1 20 LYS H 1 20 LYS HA 2.800 . 2.800 2.750 2.731 2.804 0.004 10 0 "[ . 1]" 1
179 1 20 LYS H 1 20 LYS HB2 3.400 . 3.400 2.386 2.078 3.532 0.132 9 0 "[ . 1]" 1
180 1 20 LYS H 1 20 LYS HB3 3.400 . 3.400 3.163 2.244 3.428 0.028 10 0 "[ . 1]" 1
181 1 20 LYS H 1 20 LYS HD3 3.400 . 3.400 3.031 2.549 3.410 0.010 2 0 "[ . 1]" 1
182 1 20 LYS H 1 20 LYS HG2 5.500 . 5.500 3.900 2.482 4.468 . 0 0 "[ . 1]" 1
183 1 20 LYS H 1 20 LYS HG3 5.500 . 5.500 4.056 3.848 4.265 . 0 0 "[ . 1]" 1
184 1 20 LYS H 1 21 VAL H 3.400 . 3.400 2.874 2.701 3.033 . 0 0 "[ . 1]" 1
185 1 20 LYS H 1 22 MET H 5.500 . 5.500 4.363 4.081 4.661 . 0 0 "[ . 1]" 1
186 1 20 LYS HA 1 23 ASN HB2 5.500 . 5.500 2.506 2.334 2.753 . 0 0 "[ . 1]" 1
187 1 20 LYS HA 1 23 ASN HB3 5.500 . 5.500 3.712 3.308 4.176 . 0 0 "[ . 1]" 1
188 1 20 LYS HA 1 23 ASN QD 5.500 . 5.500 3.411 2.846 3.989 . 0 0 "[ . 1]" 1
189 1 20 LYS HA 1 23 ASN HD22 5.500 . 5.500 4.814 4.304 5.395 . 0 0 "[ . 1]" 1
190 1 20 LYS HA 1 24 LYS H 5.500 . 5.500 4.574 3.819 4.928 . 0 0 "[ . 1]" 1
191 1 20 LYS HB2 1 21 VAL H 5.500 . 5.500 3.197 2.795 4.106 . 0 0 "[ . 1]" 1
192 1 20 LYS HB3 1 20 LYS HE3 5.500 . 5.500 4.681 4.406 4.893 . 0 0 "[ . 1]" 1
193 1 20 LYS HB3 1 21 VAL H 5.500 . 5.500 3.111 2.562 3.899 . 0 0 "[ . 1]" 1
194 1 20 LYS HE3 1 20 LYS HG2 3.400 . 3.400 2.739 2.340 3.159 . 0 0 "[ . 1]" 1
195 1 20 LYS HE3 1 20 LYS HG3 3.400 . 3.400 2.685 2.353 3.323 . 0 0 "[ . 1]" 1
196 1 21 VAL H 1 21 VAL HB 2.800 . 2.800 2.576 2.462 2.711 . 0 0 "[ . 1]" 1
197 1 21 VAL H 1 22 MET H 2.800 . 2.800 2.661 2.493 2.768 . 0 0 "[ . 1]" 1
198 1 21 VAL HA 1 22 MET H 5.500 . 5.500 3.556 3.528 3.572 . 0 0 "[ . 1]" 1
199 1 21 VAL HA 1 23 ASN H 5.500 . 5.500 4.202 4.040 4.661 . 0 0 "[ . 1]" 1
200 1 21 VAL HA 1 24 LYS H 5.500 . 5.500 3.599 3.358 3.759 . 0 0 "[ . 1]" 1
201 1 21 VAL HA 1 24 LYS HB3 5.500 . 5.500 3.887 3.333 4.275 . 0 0 "[ . 1]" 1
202 1 21 VAL HB 1 22 MET H 3.400 . 3.400 2.455 2.291 2.687 . 0 0 "[ . 1]" 1
203 1 21 VAL HB 1 23 ASN H 5.500 . 5.500 4.741 4.583 4.953 . 0 0 "[ . 1]" 1
204 1 21 VAL MG1 1 22 MET H 5.500 . 5.500 3.461 3.254 3.744 . 0 0 "[ . 1]" 1
205 1 21 VAL MG2 1 22 MET H 5.500 . 5.500 3.683 3.486 3.861 . 0 0 "[ . 1]" 1
206 1 22 MET H 1 22 MET HB3 2.800 . 2.800 2.730 2.422 2.806 0.006 1 0 "[ . 1]" 1
207 1 22 MET H 1 22 MET HG2 5.500 . 5.500 4.600 4.392 4.661 . 0 0 "[ . 1]" 1
208 1 22 MET H 1 22 MET HG3 5.500 . 5.500 4.498 4.438 4.648 . 0 0 "[ . 1]" 1
209 1 22 MET H 1 23 ASN H 3.400 . 3.400 2.570 2.487 2.700 . 0 0 "[ . 1]" 1
210 1 22 MET H 1 24 LYS H 5.500 . 5.500 4.127 3.990 4.247 . 0 0 "[ . 1]" 1
211 1 22 MET HA 1 22 MET HB3 . . 2.800 2.986 2.979 2.999 0.199 5 0 "[ . 1]" 1
212 1 22 MET HA 1 23 ASN H 5.500 . 5.500 3.486 3.466 3.544 . 0 0 "[ . 1]" 1
213 1 22 MET HB3 1 22 MET HG3 2.800 . 2.800 2.592 2.539 2.639 . 0 0 "[ . 1]" 1
214 1 22 MET HB3 1 23 ASN H 3.400 . 3.400 2.875 2.579 2.971 . 0 0 "[ . 1]" 1
215 1 22 MET HG3 1 23 ASN H 5.500 . 5.500 4.559 4.279 5.180 . 0 0 "[ . 1]" 1
216 1 23 ASN H 1 23 ASN HA 2.800 . 2.800 2.830 2.801 2.856 0.056 7 0 "[ . 1]" 1
217 1 23 ASN H 1 23 ASN HB2 . . 2.800 2.145 2.058 2.833 0.033 9 0 "[ . 1]" 1
218 1 23 ASN H 1 23 ASN HB3 3.400 2.400 3.400 3.351 3.298 3.497 0.097 9 0 "[ . 1]" 1
219 1 23 ASN H 1 23 ASN QD 5.500 . 5.500 3.172 2.069 3.634 . 0 0 "[ . 1]" 1
220 1 23 ASN H 1 24 LYS H 3.400 . 3.400 2.578 2.477 2.677 . 0 0 "[ . 1]" 1
221 1 23 ASN HA 1 23 ASN HB2 . . 2.800 2.896 2.864 2.971 0.171 9 0 "[ . 1]" 1
222 1 23 ASN HA 1 23 ASN HB3 . . 2.800 2.754 2.303 2.835 0.035 3 0 "[ . 1]" 1
223 1 23 ASN HA 1 23 ASN HD22 5.500 . 5.500 3.943 3.658 4.149 . 0 0 "[ . 1]" 1
224 1 23 ASN HA 1 24 LYS H 5.500 . 5.500 3.491 3.476 3.528 . 0 0 "[ . 1]" 1
225 1 23 ASN HA 1 25 LEU H 5.500 . 5.500 4.962 4.493 5.245 . 0 0 "[ . 1]" 1
226 1 23 ASN HB2 1 24 LYS H 5.500 . 5.500 3.224 2.721 3.353 . 0 0 "[ . 1]" 1
227 1 23 ASN HB3 1 24 LYS H 5.500 . 5.500 3.407 3.289 4.005 . 0 0 "[ . 1]" 1
228 1 24 LYS H 1 24 LYS HB3 2.800 . 2.800 2.813 2.807 2.817 0.017 5 0 "[ . 1]" 1
229 1 24 LYS H 1 24 LYS HD3 5.500 . 5.500 4.346 4.300 4.448 . 0 0 "[ . 1]" 1
230 1 24 LYS H 1 24 LYS HG2 5.500 . 5.500 4.662 4.641 4.702 . 0 0 "[ . 1]" 1
231 1 24 LYS H 1 24 LYS HG3 5.500 . 5.500 4.442 4.425 4.469 . 0 0 "[ . 1]" 1
232 1 24 LYS H 1 25 LEU H 2.800 . 2.800 2.745 2.618 2.832 0.032 4 0 "[ . 1]" 1
233 1 24 LYS HA 1 24 LYS HB3 2.800 . 2.800 2.955 2.953 2.961 0.161 4 0 "[ . 1]" 1
234 1 24 LYS HA 1 24 LYS HD3 3.400 . 3.400 3.406 3.400 3.411 0.011 5 0 "[ . 1]" 1
235 1 24 LYS HA 1 25 LEU H 5.500 . 5.500 3.568 3.559 3.572 . 0 0 "[ . 1]" 1
236 1 24 LYS HB3 1 24 LYS HG2 2.800 . 2.800 2.330 2.327 2.333 . 0 0 "[ . 1]" 1
237 1 24 LYS HB3 1 25 LEU H 3.400 . 3.400 2.201 2.178 2.352 . 0 0 "[ . 1]" 1
238 1 24 LYS HE3 1 24 LYS HG3 . . 3.400 2.681 2.450 3.258 . 0 0 "[ . 1]" 1
239 1 25 LEU H 1 25 LEU HA 2.800 . 2.800 2.820 2.773 2.859 0.059 2 0 "[ . 1]" 1
240 1 25 LEU H 1 25 LEU HB2 . . 3.400 3.510 3.487 3.537 0.137 6 0 "[ . 1]" 1
241 1 25 LEU H 1 25 LEU HB3 . . 2.800 2.481 2.180 2.856 0.056 2 0 "[ . 1]" 1
242 1 25 LEU H 1 25 LEU MD1 5.500 . 5.500 3.816 3.538 4.074 . 0 0 "[ . 1]" 1
243 1 25 LEU H 1 25 LEU MD2 5.500 . 5.500 2.624 1.730 3.329 0.070 3 0 "[ . 1]" 1
244 1 25 LEU H 1 25 LEU HG 3.400 . 3.400 2.393 1.930 2.848 . 0 0 "[ . 1]" 1
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