NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
649800 |
6ve9   |
30702 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_6ve9
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 176
_Distance_constraint_stats_list.Viol_count 322
_Distance_constraint_stats_list.Viol_total 795.720
_Distance_constraint_stats_list.Viol_max 1.087
_Distance_constraint_stats_list.Viol_rms 0.0631
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0113
_Distance_constraint_stats_list.Viol_average_violations_only 0.1236
_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 ABA 0.375 0.147 19 0 "[ . 1 . 2]"
1 3 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 4 ALA 0.103 0.058 18 0 "[ . 1 . 2]"
1 5 CYS 1.369 0.147 19 0 "[ . 1 . 2]"
1 6 PHE 13.494 1.087 10 9 "[ ** ** +** *.- 2]"
1 8 ILE 1.732 0.184 6 0 "[ . 1 . 2]"
1 9 GLY 0.384 0.088 17 0 "[ . 1 . 2]"
1 10 LEU 3.988 0.307 15 0 "[ . 1 . 2]"
1 11 GLY 0.622 0.164 20 0 "[ . 1 . 2]"
1 12 VAL 7.692 0.333 17 0 "[ . 1 . 2]"
1 13 GLY 0.078 0.036 1 0 "[ . 1 . 2]"
1 14 ALA 4.203 0.176 19 0 "[ . 1 . 2]"
1 15 LEU 20.104 1.087 10 9 "[ ** ** +** *.- 2]"
1 16 PHE 4.969 0.181 12 0 "[ . 1 . 2]"
1 17 DAL 0.000 0.000 . 0 "[ . 1 . 2]"
1 18 ALA 2.481 0.293 16 0 "[ . 1 . 2]"
1 19 LYS 7.940 0.438 9 0 "[ . 1 . 2]"
1 20 PHE 0.968 0.150 16 0 "[ . 1 . 2]"
1 21 CYS 7.592 0.438 9 0 "[ . 1 . 2]"
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 ABA HB2 1 4 ALA MB 5.000 . 5.500 3.407 2.020 5.558 0.058 18 0 "[ . 1 . 2]" 1
2 1 1 ABA HB2 1 5 CYS H 3.500 . 4.500 2.622 1.804 4.647 0.147 19 0 "[ . 1 . 2]" 1
3 1 1 ABA HB2 1 5 CYS HB2 5.000 . 6.000 2.768 2.290 3.781 . 0 0 "[ . 1 . 2]" 1
4 1 3 PRO HA 1 4 ALA MB 6.000 . 7.000 4.994 4.883 5.043 . 0 0 "[ . 1 . 2]" 1
5 1 3 PRO HA 1 5 CYS H 5.000 . 6.000 4.182 3.776 4.467 . 0 0 "[ . 1 . 2]" 1
6 1 3 PRO HB2 1 3 PRO HD2 3.500 . 4.500 3.679 3.018 4.050 . 0 0 "[ . 1 . 2]" 1
7 1 3 PRO HB2 1 3 PRO HD3 3.500 . 4.500 3.937 3.897 4.050 . 0 0 "[ . 1 . 2]" 1
8 1 3 PRO HB2 1 4 ALA H 5.000 . 6.000 3.180 2.685 3.572 . 0 0 "[ . 1 . 2]" 1
9 1 3 PRO HB2 1 4 ALA HA 6.000 . 7.000 4.123 3.970 4.298 . 0 0 "[ . 1 . 2]" 1
10 1 3 PRO HB2 1 4 ALA MB 5.000 . 6.000 4.079 3.627 4.541 . 0 0 "[ . 1 . 2]" 1
11 1 3 PRO HB3 1 3 PRO HD2 3.500 . 4.500 3.919 3.896 3.946 . 0 0 "[ . 1 . 2]" 1
12 1 3 PRO HB3 1 3 PRO HD3 3.500 . 4.500 3.399 3.004 4.036 . 0 0 "[ . 1 . 2]" 1
13 1 3 PRO HD2 1 4 ALA MB 5.000 . 6.000 4.027 3.535 4.188 . 0 0 "[ . 1 . 2]" 1
14 1 4 ALA H 1 5 CYS H 5.000 . 6.000 2.412 2.270 2.557 . 0 0 "[ . 1 . 2]" 1
15 1 4 ALA HA 1 5 CYS H 5.000 . 6.000 3.424 3.087 3.500 . 0 0 "[ . 1 . 2]" 1
16 1 4 ALA MB 1 5 CYS H 3.500 . 4.500 2.933 2.684 3.533 . 0 0 "[ . 1 . 2]" 1
17 1 5 CYS H 1 5 CYS HB2 3.500 . 4.500 2.283 2.165 2.965 . 0 0 "[ . 1 . 2]" 1
18 1 5 CYS H 1 5 CYS HB3 2.500 . 3.500 3.521 3.472 3.634 0.134 18 0 "[ . 1 . 2]" 1
19 1 5 CYS H 1 6 PHE H 3.500 . 4.500 2.568 2.338 3.162 . 0 0 "[ . 1 . 2]" 1
20 1 5 CYS HB2 1 6 PHE HA 6.000 . 7.000 4.651 3.942 5.002 . 0 0 "[ . 1 . 2]" 1
21 1 5 CYS HB3 1 14 ALA MB 5.000 . 6.000 6.029 5.997 6.076 0.076 9 0 "[ . 1 . 2]" 1
22 1 6 PHE H 1 6 PHE HB2 3.500 . 4.500 2.753 2.393 2.913 . 0 0 "[ . 1 . 2]" 1
23 1 6 PHE H 1 6 PHE HB3 3.500 . 4.500 2.347 2.229 2.665 . 0 0 "[ . 1 . 2]" 1
24 1 6 PHE HA 1 15 LEU MD1 3.500 . 4.500 4.480 4.312 4.625 0.125 15 0 "[ . 1 . 2]" 1
25 1 6 PHE QD 1 14 ALA MB 3.500 . 4.500 4.044 3.406 4.452 . 0 0 "[ . 1 . 2]" 1
26 1 6 PHE QD 1 15 LEU H 3.500 . 4.500 4.478 3.294 5.587 1.087 10 9 "[ ** ** +** *.- 2]" 1
27 1 6 PHE QE 1 10 LEU MD1 4.000 . 5.000 5.079 4.580 5.307 0.307 15 0 "[ . 1 . 2]" 1
28 1 6 PHE QE 1 12 VAL MG2 3.500 . 4.500 3.997 3.363 4.677 0.177 16 0 "[ . 1 . 2]" 1
29 1 6 PHE QE 1 15 LEU H 3.500 . 4.500 3.804 2.790 4.939 0.439 12 0 "[ . 1 . 2]" 1
30 1 8 ILE H 1 8 ILE HB 3.500 . 4.500 2.484 2.405 3.598 . 0 0 "[ . 1 . 2]" 1
31 1 8 ILE H 1 8 ILE MD 5.000 . 6.000 3.536 3.340 4.282 . 0 0 "[ . 1 . 2]" 1
32 1 8 ILE H 1 8 ILE HG12 4.000 2.300 5.000 3.141 2.218 4.651 0.082 4 0 "[ . 1 . 2]" 1
33 1 8 ILE H 1 8 ILE HG13 3.500 . 4.500 3.190 2.229 4.481 . 0 0 "[ . 1 . 2]" 1
34 1 8 ILE H 1 9 GLY H 3.500 . 4.500 2.680 2.615 2.717 . 0 0 "[ . 1 . 2]" 1
35 1 8 ILE HA 1 8 ILE MD 3.500 . 4.500 2.970 1.843 4.095 . 0 0 "[ . 1 . 2]" 1
36 1 8 ILE HA 1 8 ILE HG12 3.500 . 4.500 2.865 2.524 3.777 . 0 0 "[ . 1 . 2]" 1
37 1 8 ILE HA 1 8 ILE HG13 3.500 . 4.500 3.141 2.301 3.670 . 0 0 "[ . 1 . 2]" 1
38 1 8 ILE HA 1 12 VAL MG1 5.000 . 6.000 6.046 5.777 6.184 0.184 6 0 "[ . 1 . 2]" 1
39 1 8 ILE HB 1 8 ILE MD 3.500 . 4.500 2.622 2.157 3.199 . 0 0 "[ . 1 . 2]" 1
40 1 8 ILE HB 1 10 LEU H 5.000 . 6.000 5.608 4.837 6.058 0.058 17 0 "[ . 1 . 2]" 1
41 1 9 GLY HA3 1 12 VAL HB 5.000 . 6.000 5.410 4.032 6.088 0.088 17 0 "[ . 1 . 2]" 1
42 1 10 LEU H 1 10 LEU HA 2.500 . 3.500 2.818 2.808 2.831 . 0 0 "[ . 1 . 2]" 1
43 1 10 LEU H 1 10 LEU QB 3.500 . 4.500 2.199 2.151 2.523 . 0 0 "[ . 1 . 2]" 1
44 1 10 LEU H 1 10 LEU QD 3.500 . 4.500 3.117 1.849 3.516 . 0 0 "[ . 1 . 2]" 1
45 1 10 LEU H 1 10 LEU HG 3.500 . 4.500 3.415 1.976 4.596 0.096 4 0 "[ . 1 . 2]" 1
46 1 10 LEU H 1 11 GLY H 2.500 . 3.500 2.644 2.569 2.703 . 0 0 "[ . 1 . 2]" 1
47 1 10 LEU H 1 11 GLY HA2 6.000 . 7.000 5.216 5.110 5.323 . 0 0 "[ . 1 . 2]" 1
48 1 10 LEU H 1 11 GLY HA3 5.000 . 6.000 4.915 4.840 4.981 . 0 0 "[ . 1 . 2]" 1
49 1 10 LEU H 1 12 VAL H 3.500 . 4.500 4.296 3.984 4.471 . 0 0 "[ . 1 . 2]" 1
50 1 10 LEU H 1 12 VAL MG1 5.000 . 6.000 4.992 4.291 6.156 0.156 12 0 "[ . 1 . 2]" 1
51 1 10 LEU HA 1 10 LEU QD 3.500 . 4.500 2.742 1.824 3.353 . 0 0 "[ . 1 . 2]" 1
52 1 10 LEU HA 1 10 LEU HG 3.500 . 4.500 3.726 3.551 4.237 . 0 0 "[ . 1 . 2]" 1
53 1 10 LEU HA 1 11 GLY H 5.000 . 6.000 3.511 3.453 3.555 . 0 0 "[ . 1 . 2]" 1
54 1 10 LEU HA 1 13 GLY HA2 5.000 . 6.000 5.653 5.229 5.968 . 0 0 "[ . 1 . 2]" 1
55 1 10 LEU QB 1 10 LEU HG 2.500 . 3.500 2.343 2.177 2.499 . 0 0 "[ . 1 . 2]" 1
56 1 10 LEU QB 1 11 GLY H 5.000 . 6.000 3.196 2.462 3.543 . 0 0 "[ . 1 . 2]" 1
57 1 10 LEU QB 1 11 GLY HA3 6.000 . 7.000 5.021 4.303 5.332 . 0 0 "[ . 1 . 2]" 1
58 1 10 LEU QD 1 11 GLY H 5.000 . 6.000 2.520 1.636 2.862 0.164 20 0 "[ . 1 . 2]" 1
59 1 10 LEU QD 1 11 GLY HA2 5.000 . 6.000 2.148 1.934 2.464 . 0 0 "[ . 1 . 2]" 1
60 1 10 LEU QD 1 11 GLY HA3 5.000 . 6.000 3.199 2.714 3.470 . 0 0 "[ . 1 . 2]" 1
61 1 10 LEU QD 1 12 VAL HA 5.000 . 6.000 5.422 4.699 5.941 . 0 0 "[ . 1 . 2]" 1
62 1 10 LEU QD 1 12 VAL HB 5.000 . 6.000 5.521 4.750 6.064 0.064 16 0 "[ . 1 . 2]" 1
63 1 10 LEU QD 1 13 GLY H 5.000 . 6.000 3.630 2.325 4.663 . 0 0 "[ . 1 . 2]" 1
64 1 10 LEU HG 1 11 GLY H 5.000 . 6.000 2.962 1.771 4.699 0.029 11 0 "[ . 1 . 2]" 1
65 1 11 GLY H 1 12 VAL H 2.500 . 3.500 2.816 2.572 3.019 . 0 0 "[ . 1 . 2]" 1
66 1 11 GLY H 1 12 VAL HA 6.000 . 7.000 5.387 5.199 5.562 . 0 0 "[ . 1 . 2]" 1
67 1 11 GLY H 1 12 VAL HB 6.000 . 7.000 4.962 4.553 5.397 . 0 0 "[ . 1 . 2]" 1
68 1 11 GLY H 1 12 VAL MG1 6.000 . 7.000 4.654 3.942 5.763 . 0 0 "[ . 1 . 2]" 1
69 1 11 GLY H 1 14 ALA MB 6.000 . 7.000 4.861 4.493 5.564 . 0 0 "[ . 1 . 2]" 1
70 1 11 GLY HA2 1 12 VAL H 3.500 . 4.500 3.511 3.443 3.565 . 0 0 "[ . 1 . 2]" 1
71 1 11 GLY HA2 1 14 ALA H 5.000 . 6.000 3.380 3.153 3.535 . 0 0 "[ . 1 . 2]" 1
72 1 11 GLY HA2 1 14 ALA MB 3.500 . 4.500 2.722 2.216 3.373 . 0 0 "[ . 1 . 2]" 1
73 1 11 GLY HA2 1 15 LEU H 5.000 . 6.000 3.943 3.587 4.363 . 0 0 "[ . 1 . 2]" 1
74 1 11 GLY HA3 1 12 VAL H 3.500 . 4.500 2.907 2.744 3.058 . 0 0 "[ . 1 . 2]" 1
75 1 11 GLY HA3 1 12 VAL HB 5.000 . 6.000 5.006 4.656 5.190 . 0 0 "[ . 1 . 2]" 1
76 1 11 GLY HA3 1 14 ALA H 5.000 . 6.000 4.624 4.362 4.866 . 0 0 "[ . 1 . 2]" 1
77 1 11 GLY HA3 1 14 ALA MB 3.500 . 4.500 4.095 3.483 4.587 0.087 6 0 "[ . 1 . 2]" 1
78 1 12 VAL H 1 12 VAL HB 3.500 . 4.500 2.362 2.184 2.570 . 0 0 "[ . 1 . 2]" 1
79 1 12 VAL H 1 12 VAL MG1 3.500 . 4.500 2.639 1.948 3.703 . 0 0 "[ . 1 . 2]" 1
80 1 12 VAL H 1 12 VAL MG2 3.500 . 4.500 3.374 2.317 3.746 . 0 0 "[ . 1 . 2]" 1
81 1 12 VAL H 1 13 GLY H 3.500 . 4.500 2.682 2.610 2.755 . 0 0 "[ . 1 . 2]" 1
82 1 12 VAL HA 1 12 VAL MG1 2.500 . 3.500 3.007 2.444 3.202 . 0 0 "[ . 1 . 2]" 1
83 1 12 VAL HA 1 12 VAL MG2 3.500 . 4.500 2.231 1.977 2.426 . 0 0 "[ . 1 . 2]" 1
84 1 12 VAL HA 1 13 GLY H 3.500 . 4.500 3.549 3.532 3.565 . 0 0 "[ . 1 . 2]" 1
85 1 12 VAL HA 1 14 ALA H 5.000 . 6.000 4.463 4.190 4.709 . 0 0 "[ . 1 . 2]" 1
86 1 12 VAL HA 1 14 ALA MB 5.000 . 6.000 5.079 4.659 5.412 . 0 0 "[ . 1 . 2]" 1
87 1 12 VAL HA 1 15 LEU H 5.000 . 6.000 3.445 3.187 3.648 . 0 0 "[ . 1 . 2]" 1
88 1 12 VAL HA 1 15 LEU HA 5.000 . 6.000 5.393 4.970 6.071 0.071 18 0 "[ . 1 . 2]" 1
89 1 12 VAL HA 1 15 LEU HB2 5.000 . 6.000 3.505 2.799 5.867 . 0 0 "[ . 1 . 2]" 1
90 1 12 VAL HA 1 15 LEU HB3 3.500 . 4.500 3.515 2.064 4.624 0.124 10 0 "[ . 1 . 2]" 1
91 1 12 VAL HA 1 15 LEU MD1 3.500 . 4.500 4.003 2.326 4.833 0.333 17 0 "[ . 1 . 2]" 1
92 1 12 VAL HA 1 15 LEU MD2 5.000 . 6.000 3.948 2.061 5.380 . 0 0 "[ . 1 . 2]" 1
93 1 12 VAL HA 1 15 LEU HG 3.500 . 4.500 4.325 3.929 4.699 0.199 1 0 "[ . 1 . 2]" 1
94 1 12 VAL HB 1 13 GLY H 3.500 . 4.500 3.459 2.536 3.949 . 0 0 "[ . 1 . 2]" 1
95 1 12 VAL HB 1 13 GLY HA2 5.000 . 6.000 5.303 4.470 5.648 . 0 0 "[ . 1 . 2]" 1
96 1 12 VAL HB 1 15 LEU H 5.000 . 6.000 5.634 5.474 5.929 . 0 0 "[ . 1 . 2]" 1
97 1 12 VAL MG1 1 13 GLY H 5.000 . 6.000 2.142 1.764 3.098 0.036 1 0 "[ . 1 . 2]" 1
98 1 12 VAL MG1 1 21 CYS HB3 5.000 . 6.000 5.966 5.411 6.225 0.225 6 0 "[ . 1 . 2]" 1
99 1 12 VAL MG2 1 13 GLY H 3.500 . 4.500 3.780 3.482 4.074 . 0 0 "[ . 1 . 2]" 1
100 1 12 VAL MG2 1 13 GLY HA2 5.000 . 6.000 4.273 3.478 5.416 . 0 0 "[ . 1 . 2]" 1
101 1 12 VAL MG2 1 16 PHE HB2 6.000 . 7.000 2.773 1.759 4.077 0.041 13 0 "[ . 1 . 2]" 1
102 1 12 VAL MG2 1 16 PHE HB3 5.000 . 6.000 2.786 1.734 4.063 0.066 3 0 "[ . 1 . 2]" 1
103 1 12 VAL MG2 1 16 PHE QD 5.000 . 6.000 3.246 1.775 4.990 0.025 20 0 "[ . 1 . 2]" 1
104 1 13 GLY H 1 14 ALA H 3.500 . 4.500 2.690 2.579 2.930 . 0 0 "[ . 1 . 2]" 1
105 1 13 GLY H 1 14 ALA HA 5.000 . 6.000 5.305 5.186 5.476 . 0 0 "[ . 1 . 2]" 1
106 1 13 GLY HA2 1 14 ALA H 3.500 . 4.500 3.552 3.510 3.590 . 0 0 "[ . 1 . 2]" 1
107 1 13 GLY HA2 1 14 ALA HA 5.000 . 6.000 4.761 4.727 4.825 . 0 0 "[ . 1 . 2]" 1
108 1 13 GLY HA3 1 14 ALA H 3.500 . 4.500 2.800 2.682 2.945 . 0 0 "[ . 1 . 2]" 1
109 1 14 ALA H 1 14 ALA MB 2.500 . 3.500 2.146 2.040 2.247 . 0 0 "[ . 1 . 2]" 1
110 1 14 ALA H 1 15 LEU H 3.500 . 4.500 2.532 2.469 2.728 . 0 0 "[ . 1 . 2]" 1
111 1 14 ALA H 1 15 LEU HA 5.000 . 6.000 5.202 5.146 5.317 . 0 0 "[ . 1 . 2]" 1
112 1 14 ALA H 1 15 LEU HB3 5.000 . 6.000 5.313 4.444 6.106 0.106 16 0 "[ . 1 . 2]" 1
113 1 14 ALA H 1 16 PHE H 3.500 . 4.500 4.463 4.084 4.623 0.123 9 0 "[ . 1 . 2]" 1
114 1 14 ALA HA 1 15 LEU H 3.500 . 4.500 3.517 3.501 3.556 . 0 0 "[ . 1 . 2]" 1
115 1 14 ALA HA 1 17 DAL HA 5.000 . 6.000 4.548 3.493 4.721 . 0 0 "[ . 1 . 2]" 1
116 1 14 ALA MB 1 15 LEU H 5.000 . 6.000 2.596 2.503 2.769 . 0 0 "[ . 1 . 2]" 1
117 1 14 ALA MB 1 15 LEU HA 5.000 . 6.000 3.825 3.675 3.904 . 0 0 "[ . 1 . 2]" 1
118 1 14 ALA MB 1 16 PHE QD 6.000 . 7.000 7.014 5.962 7.176 0.176 19 0 "[ . 1 . 2]" 1
119 1 14 ALA MB 1 18 ALA H 5.000 . 6.000 4.907 4.602 5.666 . 0 0 "[ . 1 . 2]" 1
120 1 14 ALA MB 1 18 ALA MB 5.000 . 6.000 4.030 3.473 5.342 . 0 0 "[ . 1 . 2]" 1
121 1 15 LEU H 1 15 LEU HA 2.500 . 3.500 2.899 2.833 2.942 . 0 0 "[ . 1 . 2]" 1
122 1 15 LEU H 1 15 LEU HB2 3.500 . 4.500 2.700 2.182 3.638 . 0 0 "[ . 1 . 2]" 1
123 1 15 LEU H 1 15 LEU HB3 3.500 . 4.500 2.931 2.165 3.615 . 0 0 "[ . 1 . 2]" 1
124 1 15 LEU H 1 15 LEU MD1 5.000 . 6.000 3.870 2.997 4.453 . 0 0 "[ . 1 . 2]" 1
125 1 15 LEU H 1 15 LEU MD2 3.500 . 4.500 3.532 2.155 4.191 . 0 0 "[ . 1 . 2]" 1
126 1 15 LEU H 1 15 LEU HG 3.500 . 4.500 3.280 1.869 4.589 0.089 20 0 "[ . 1 . 2]" 1
127 1 15 LEU H 1 16 PHE H 3.500 . 4.500 2.652 2.193 2.901 . 0 0 "[ . 1 . 2]" 1
128 1 15 LEU H 1 16 PHE HB2 5.000 . 6.000 5.159 4.469 5.727 . 0 0 "[ . 1 . 2]" 1
129 1 15 LEU H 1 16 PHE HB3 6.000 . 7.000 5.091 4.542 6.536 . 0 0 "[ . 1 . 2]" 1
130 1 15 LEU HA 1 15 LEU MD1 3.500 . 4.500 3.232 2.056 3.936 . 0 0 "[ . 1 . 2]" 1
131 1 15 LEU HA 1 15 LEU MD2 3.500 . 4.500 2.861 1.825 3.924 . 0 0 "[ . 1 . 2]" 1
132 1 15 LEU HA 1 15 LEU HG 3.500 . 4.500 3.050 2.706 3.622 . 0 0 "[ . 1 . 2]" 1
133 1 15 LEU HA 1 18 ALA H 3.500 . 4.500 4.023 3.678 4.573 0.073 20 0 "[ . 1 . 2]" 1
134 1 15 LEU HA 1 19 LYS QD 3.500 . 4.500 4.357 3.868 4.658 0.158 6 0 "[ . 1 . 2]" 1
135 1 15 LEU HB2 1 16 PHE H 6.000 . 7.000 2.879 1.939 3.953 . 0 0 "[ . 1 . 2]" 1
136 1 15 LEU HB2 1 18 ALA H 6.000 . 7.000 5.535 4.977 6.193 . 0 0 "[ . 1 . 2]" 1
137 1 15 LEU HB3 1 15 LEU HG 2.500 . 3.500 2.830 2.356 3.019 . 0 0 "[ . 1 . 2]" 1
138 1 15 LEU HB3 1 16 PHE H 3.500 . 4.500 2.717 1.907 3.391 . 0 0 "[ . 1 . 2]" 1
139 1 15 LEU HB3 1 16 PHE HB3 5.000 . 6.000 5.154 3.748 5.941 . 0 0 "[ . 1 . 2]" 1
140 1 15 LEU MD1 1 16 PHE HB3 5.000 . 6.000 5.406 3.956 6.054 0.054 6 0 "[ . 1 . 2]" 1
141 1 15 LEU MD1 1 18 ALA H 5.000 . 6.000 5.920 4.892 6.293 0.293 16 0 "[ . 1 . 2]" 1
142 1 15 LEU MD2 1 16 PHE H 5.000 . 6.000 3.573 1.668 4.521 0.132 18 0 "[ . 1 . 2]" 1
143 1 15 LEU MD2 1 19 LYS QE 4.500 . 5.500 4.712 3.161 5.552 0.052 15 0 "[ . 1 . 2]" 1
144 1 15 LEU HG 1 16 PHE H 3.500 . 4.500 3.402 2.442 4.476 . 0 0 "[ . 1 . 2]" 1
145 1 15 LEU HG 1 16 PHE HB2 5.000 . 6.000 5.022 3.080 6.181 0.181 12 0 "[ . 1 . 2]" 1
146 1 15 LEU HG 1 16 PHE HB3 5.000 . 6.000 5.441 4.351 6.085 0.085 10 0 "[ . 1 . 2]" 1
147 1 16 PHE H 1 16 PHE HB2 3.500 . 4.500 2.575 2.077 3.001 . 0 0 "[ . 1 . 2]" 1
148 1 16 PHE H 1 16 PHE HB3 3.500 . 4.500 2.712 2.287 3.654 . 0 0 "[ . 1 . 2]" 1
149 1 16 PHE H 1 16 PHE QD 5.000 . 6.000 3.741 2.126 4.146 . 0 0 "[ . 1 . 2]" 1
150 1 16 PHE HA 1 16 PHE QD 3.500 . 4.500 2.750 1.985 3.085 . 0 0 "[ . 1 . 2]" 1
151 1 16 PHE HA 1 19 LYS H 5.000 . 6.000 3.700 3.253 4.022 . 0 0 "[ . 1 . 2]" 1
152 1 16 PHE HA 1 19 LYS QB 4.500 . 5.500 4.997 4.151 5.519 0.019 14 0 "[ . 1 . 2]" 1
153 1 16 PHE HA 1 19 LYS QD 4.500 . 5.500 3.295 2.047 5.239 . 0 0 "[ . 1 . 2]" 1
154 1 17 DAL HA 1 18 ALA H 3.500 . 4.500 3.044 2.930 3.132 . 0 0 "[ . 1 . 2]" 1
155 1 17 DAL HA 1 21 CYS H 5.500 . 6.500 6.294 5.940 6.395 . 0 0 "[ . 1 . 2]" 1
156 1 18 ALA H 1 18 ALA MB 2.500 . 3.500 2.087 2.029 2.228 . 0 0 "[ . 1 . 2]" 1
157 1 18 ALA H 1 19 LYS H 3.500 . 4.500 2.719 2.624 2.805 . 0 0 "[ . 1 . 2]" 1
158 1 18 ALA HA 1 19 LYS H 5.000 . 6.000 3.571 3.549 3.592 . 0 0 "[ . 1 . 2]" 1
159 1 18 ALA MB 1 19 LYS H 3.500 . 4.500 2.658 2.496 2.729 . 0 0 "[ . 1 . 2]" 1
160 1 19 LYS H 1 20 PHE H 3.500 . 4.500 2.015 1.957 2.156 . 0 0 "[ . 1 . 2]" 1
161 1 19 LYS H 1 21 CYS H 5.000 . 6.000 6.304 5.936 6.438 0.438 9 0 "[ . 1 . 2]" 1
162 1 19 LYS HA 1 19 LYS HG2 3.500 . 4.500 3.519 3.306 3.638 . 0 0 "[ . 1 . 2]" 1
163 1 19 LYS QB 1 20 PHE QD 4.500 . 5.500 3.555 2.442 4.008 . 0 0 "[ . 1 . 2]" 1
164 1 19 LYS QB 1 20 PHE QE 3.500 . 4.500 3.512 2.133 4.142 . 0 0 "[ . 1 . 2]" 1
165 1 19 LYS QD 1 20 PHE QE 3.500 . 4.500 3.730 1.716 4.512 0.084 16 0 "[ . 1 . 2]" 1
166 1 19 LYS QE 1 20 PHE QE 3.500 . 4.500 2.819 1.798 4.536 0.036 10 0 "[ . 1 . 2]" 1
167 1 19 LYS HG2 1 20 PHE QD 3.500 . 4.500 2.179 1.787 3.449 0.013 19 0 "[ . 1 . 2]" 1
168 1 19 LYS HG2 1 20 PHE QE 2.500 . 3.300 3.301 2.991 3.450 0.150 16 0 "[ . 1 . 2]" 1
169 1 19 LYS HG3 1 20 PHE QD 3.500 . 4.500 2.543 1.737 3.825 0.063 20 0 "[ . 1 . 2]" 1
170 1 19 LYS HG3 1 20 PHE QE 2.500 . 3.300 2.255 1.995 2.675 . 0 0 "[ . 1 . 2]" 1
171 1 19 LYS QZ 1 20 PHE QD 4.500 . 5.500 3.878 1.797 5.488 0.003 12 0 "[ . 1 . 2]" 1
172 1 19 LYS QZ 1 20 PHE QE 3.500 . 4.500 3.479 1.782 4.505 0.018 11 0 "[ . 1 . 2]" 1
173 1 20 PHE H 1 21 CYS H 3.500 . 4.500 4.408 4.258 4.455 . 0 0 "[ . 1 . 2]" 1
174 1 20 PHE HA 1 21 CYS H 5.000 . 6.000 2.505 2.174 2.602 . 0 0 "[ . 1 . 2]" 1
175 1 21 CYS H 1 21 CYS HB2 3.500 . 4.500 3.785 2.495 3.959 . 0 0 "[ . 1 . 2]" 1
176 1 21 CYS H 1 21 CYS HB3 3.500 . 4.500 3.045 2.969 3.491 . 0 0 "[ . 1 . 2]" 1
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