Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
602986 | 2nau RC | 25947 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2nau
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 183
_Distance_constraint_stats_list.Viol_count 448
_Distance_constraint_stats_list.Viol_total 808.367
_Distance_constraint_stats_list.Viol_max 0.710
_Distance_constraint_stats_list.Viol_rms 0.0504
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0110
_Distance_constraint_stats_list.Viol_average_violations_only 0.0902
_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 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 2 TYR 0.000 0.000 . 0 "[ . 1 . 2]"
1 3 GLU 5.106 0.350 15 0 "[ . 1 . 2]"
1 4 ILE 8.845 0.290 2 0 "[ . 1 . 2]"
1 5 THR 6.698 0.263 18 0 "[ . 1 . 2]"
1 6 THR 2.915 0.135 10 0 "[ . 1 . 2]"
1 7 ILE 5.770 0.350 15 0 "[ . 1 . 2]"
1 8 HIS 3.977 0.202 19 0 "[ . 1 . 2]"
1 9 ASN 2.570 0.202 19 0 "[ . 1 . 2]"
1 10 LEU 2.688 0.397 6 0 "[ . 1 . 2]"
1 11 ALA 2.693 0.397 6 0 "[ . 1 . 2]"
1 12 ARG 0.697 0.211 5 0 "[ . 1 . 2]"
1 13 LYS 0.821 0.211 5 0 "[ . 1 . 2]"
1 14 LEU 0.484 0.033 12 0 "[ . 1 . 2]"
1 15 THR 0.592 0.116 16 0 "[ . 1 . 2]"
1 16 HIS 0.325 0.044 16 0 "[ . 1 . 2]"
1 17 ARG 1.820 0.079 5 0 "[ . 1 . 2]"
1 18 LEU 1.174 0.079 5 0 "[ . 1 . 2]"
1 19 ALA 0.127 0.024 16 0 "[ . 1 . 2]"
1 20 ARG 1.202 0.190 10 0 "[ . 1 . 2]"
1 21 ARG 3.926 0.294 6 0 "[ . 1 . 2]"
1 22 ASN 1.758 0.189 9 0 "[ . 1 . 2]"
1 23 ALA 0.583 0.065 14 0 "[ . 1 . 2]"
1 24 GLY 0.168 0.057 9 0 "[ . 1 . 2]"
1 25 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 26 THR 4.989 0.710 13 1 "[ . 1 + . 2]"
1 27 LEU 5.359 0.710 13 1 "[ . 1 + . 2]"
1 28 ARG 6.194 0.701 13 7 "[* . * ** *+ .- 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 LYS H1 1 2 TYR H . . 3.800 2.378 1.919 2.737 . 0 0 "[ . 1 . 2]" 1
2 1 1 LYS HA 1 2 TYR H . . 3.300 2.791 2.435 2.976 . 0 0 "[ . 1 . 2]" 1
3 1 1 LYS QB 1 2 TYR H . . 4.000 3.850 3.731 3.999 . 0 0 "[ . 1 . 2]" 1
4 1 2 TYR H 1 2 TYR QB . . 3.500 2.171 2.045 2.438 . 0 0 "[ . 1 . 2]" 1
5 1 2 TYR H 1 3 GLU H . . 3.800 2.472 2.395 2.642 . 0 0 "[ . 1 . 2]" 1
6 1 2 TYR HA 1 2 TYR QD . . 4.000 2.616 2.002 2.990 . 0 0 "[ . 1 . 2]" 1
7 1 2 TYR HA 1 2 TYR QE . . 4.500 4.371 4.241 4.481 . 0 0 "[ . 1 . 2]" 1
8 1 2 TYR HA 1 3 GLU H . . 3.500 3.418 3.416 3.419 . 0 0 "[ . 1 . 2]" 1
9 1 2 TYR QB 1 2 TYR QE . . 4.500 3.945 3.935 3.962 . 0 0 "[ . 1 . 2]" 1
10 1 2 TYR QB 1 3 GLU H . . 3.800 3.078 3.040 3.116 . 0 0 "[ . 1 . 2]" 1
11 1 3 GLU H 1 3 GLU HB2 . . 3.800 3.278 2.456 3.620 . 0 0 "[ . 1 . 2]" 1
12 1 3 GLU H 1 3 GLU HB3 . . 3.800 2.897 2.472 3.626 . 0 0 "[ . 1 . 2]" 1
13 1 3 GLU H 1 3 GLU QG . . 3.800 2.193 1.946 2.404 . 0 0 "[ . 1 . 2]" 1
14 1 3 GLU H 1 4 ILE H . . 4.000 2.534 2.389 2.656 . 0 0 "[ . 1 . 2]" 1
15 1 3 GLU HA 1 4 ILE H . . 3.500 3.464 3.411 3.517 0.017 6 0 "[ . 1 . 2]" 1
16 1 3 GLU HA 1 7 ILE H . . 4.200 4.305 4.158 4.550 0.350 15 0 "[ . 1 . 2]" 1
17 1 3 GLU HB2 1 4 ILE H . . 3.800 3.624 2.704 4.090 0.290 2 0 "[ . 1 . 2]" 1
18 1 3 GLU QG 1 4 ILE H . . 4.000 2.811 1.995 4.070 0.070 11 0 "[ . 1 . 2]" 1
19 1 4 ILE H 1 4 ILE HB . . 3.500 2.533 2.402 2.610 . 0 0 "[ . 1 . 2]" 1
20 1 4 ILE H 1 4 ILE HG12 . . 4.500 4.507 4.488 4.531 0.031 16 0 "[ . 1 . 2]" 1
21 1 4 ILE H 1 4 ILE MG . . 4.000 2.158 2.023 2.373 . 0 0 "[ . 1 . 2]" 1
22 1 4 ILE H 1 5 THR H . . 3.800 2.473 2.376 2.664 . 0 0 "[ . 1 . 2]" 1
23 1 4 ILE HA 1 5 THR H . . 3.500 3.453 3.420 3.481 . 0 0 "[ . 1 . 2]" 1
24 1 4 ILE HA 1 6 THR H . . 4.400 4.253 4.144 4.344 . 0 0 "[ . 1 . 2]" 1
25 1 4 ILE HA 1 7 ILE H . . 3.400 3.459 3.433 3.476 0.076 5 0 "[ . 1 . 2]" 1
26 1 4 ILE HB 1 5 THR H . . 3.800 4.025 3.988 4.063 0.263 18 0 "[ . 1 . 2]" 1
27 1 4 ILE HG12 1 5 THR H . . 4.500 4.276 4.157 4.407 . 0 0 "[ . 1 . 2]" 1
28 1 4 ILE MG 1 5 THR H . . 4.500 2.274 2.162 2.490 . 0 0 "[ . 1 . 2]" 1
29 1 5 THR H 1 5 THR HB . . 3.500 2.776 2.459 3.635 0.135 5 0 "[ . 1 . 2]" 1
30 1 5 THR H 1 5 THR MG . . 3.800 2.211 1.988 2.337 . 0 0 "[ . 1 . 2]" 1
31 1 5 THR H 1 6 THR H . . 3.800 2.448 2.386 2.530 . 0 0 "[ . 1 . 2]" 1
32 1 5 THR HA 1 6 THR H . . 3.500 3.505 3.490 3.530 0.030 19 0 "[ . 1 . 2]" 1
33 1 5 THR HB 1 6 THR H . . 3.800 3.867 3.840 3.891 0.091 10 0 "[ . 1 . 2]" 1
34 1 5 THR MG 1 6 THR H . . 4.000 2.429 1.895 3.701 . 0 0 "[ . 1 . 2]" 1
35 1 6 THR H 1 6 THR HB . . 3.500 2.815 2.339 3.635 0.135 10 0 "[ . 1 . 2]" 1
36 1 6 THR H 1 6 THR MG . . 3.800 2.009 1.910 2.617 . 0 0 "[ . 1 . 2]" 1
37 1 6 THR H 1 7 ILE H . . 3.800 2.428 2.363 2.543 . 0 0 "[ . 1 . 2]" 1
38 1 6 THR HA 1 7 ILE H . . 3.500 3.510 3.466 3.535 0.035 19 0 "[ . 1 . 2]" 1
39 1 6 THR HA 1 9 ASN H . . 3.400 3.434 3.426 3.444 0.044 16 0 "[ . 1 . 2]" 1
40 1 6 THR HA 1 9 ASN QB . . 3.000 2.606 2.487 2.795 . 0 0 "[ . 1 . 2]" 1
41 1 6 THR HB 1 7 ILE H . . 4.200 3.962 3.749 4.092 . 0 0 "[ . 1 . 2]" 1
42 1 6 THR MG 1 7 ILE H . . 4.200 2.378 2.093 3.642 . 0 0 "[ . 1 . 2]" 1
43 1 7 ILE H 1 7 ILE HB . . 3.500 2.493 2.475 2.525 . 0 0 "[ . 1 . 2]" 1
44 1 7 ILE H 1 7 ILE HG12 . . 4.600 4.523 4.519 4.529 . 0 0 "[ . 1 . 2]" 1
45 1 7 ILE H 1 7 ILE MG . . 4.000 2.176 2.154 2.189 . 0 0 "[ . 1 . 2]" 1
46 1 7 ILE H 1 8 HIS H . . 3.800 2.474 2.418 2.521 . 0 0 "[ . 1 . 2]" 1
47 1 7 ILE HA 1 8 HIS H . . 3.500 3.495 3.494 3.498 . 0 0 "[ . 1 . 2]" 1
48 1 7 ILE HB 1 8 HIS H . . 3.800 3.904 3.882 3.912 0.112 10 0 "[ . 1 . 2]" 1
49 1 7 ILE HG12 1 8 HIS H . . 5.000 4.229 4.218 4.256 . 0 0 "[ . 1 . 2]" 1
50 1 7 ILE MG 1 8 HIS H . . 4.800 2.186 2.151 2.208 . 0 0 "[ . 1 . 2]" 1
51 1 8 HIS H 1 8 HIS HB2 . . 3.500 2.377 2.143 2.557 . 0 0 "[ . 1 . 2]" 1
52 1 8 HIS H 1 8 HIS HB3 . . 3.500 2.927 2.593 3.517 0.017 5 0 "[ . 1 . 2]" 1
53 1 8 HIS H 1 9 ASN H . . 3.800 2.378 2.376 2.383 . 0 0 "[ . 1 . 2]" 1
54 1 8 HIS HA 1 9 ASN H . . 3.500 3.457 3.449 3.463 . 0 0 "[ . 1 . 2]" 1
55 1 8 HIS HB2 1 9 ASN H . . 3.800 3.704 3.102 4.002 0.202 19 0 "[ . 1 . 2]" 1
56 1 8 HIS HB3 1 9 ASN H . . 3.800 3.191 2.975 3.678 . 0 0 "[ . 1 . 2]" 1
57 1 9 ASN H 1 9 ASN QB . . 3.500 2.217 2.085 2.291 . 0 0 "[ . 1 . 2]" 1
58 1 9 ASN H 1 10 LEU H . . 3.800 2.417 2.394 2.465 . 0 0 "[ . 1 . 2]" 1
59 1 9 ASN HA 1 10 LEU H . . 3.500 3.484 3.456 3.501 0.001 8 0 "[ . 1 . 2]" 1
60 1 9 ASN HA 1 11 ALA H . . 4.400 4.143 3.795 4.403 0.003 10 0 "[ . 1 . 2]" 1
61 1 9 ASN QB 1 10 LEU H . . 3.800 2.858 2.742 3.000 . 0 0 "[ . 1 . 2]" 1
62 1 10 LEU H 1 10 LEU QB . . 3.500 2.179 2.025 2.252 . 0 0 "[ . 1 . 2]" 1
63 1 10 LEU H 1 10 LEU QD . . 3.800 3.378 3.128 3.754 . 0 0 "[ . 1 . 2]" 1
64 1 10 LEU H 1 10 LEU HG . . 4.300 3.235 2.784 4.038 . 0 0 "[ . 1 . 2]" 1
65 1 10 LEU H 1 11 ALA H . . 3.800 2.504 2.387 2.716 . 0 0 "[ . 1 . 2]" 1
66 1 10 LEU HA 1 11 ALA H . . 3.500 3.490 3.462 3.535 0.035 6 0 "[ . 1 . 2]" 1
67 1 10 LEU QB 1 11 ALA H . . 3.800 3.041 2.650 3.555 . 0 0 "[ . 1 . 2]" 1
68 1 10 LEU QD 1 11 ALA H . . 4.500 3.739 3.026 4.288 . 0 0 "[ . 1 . 2]" 1
69 1 10 LEU HG 1 11 ALA H . . 4.500 3.618 2.224 4.897 0.397 6 0 "[ . 1 . 2]" 1
70 1 11 ALA H 1 11 ALA MB . . 3.500 2.336 2.049 2.495 . 0 0 "[ . 1 . 2]" 1
71 1 11 ALA H 1 12 ARG H . . 4.500 2.949 2.696 3.197 . 0 0 "[ . 1 . 2]" 1
72 1 11 ALA HA 1 12 ARG H . . 3.500 2.834 2.608 3.482 . 0 0 "[ . 1 . 2]" 1
73 1 11 ALA MB 1 12 ARG H . . 3.800 3.632 2.868 3.720 . 0 0 "[ . 1 . 2]" 1
74 1 12 ARG H 1 12 ARG QB . . 3.500 2.590 2.296 2.808 . 0 0 "[ . 1 . 2]" 1
75 1 12 ARG H 1 12 ARG QD . . 4.100 3.439 1.882 4.076 . 0 0 "[ . 1 . 2]" 1
76 1 12 ARG H 1 12 ARG QG . . 3.800 2.261 1.930 3.315 . 0 0 "[ . 1 . 2]" 1
77 1 12 ARG H 1 13 LYS H . . 3.800 2.451 1.950 2.919 . 0 0 "[ . 1 . 2]" 1
78 1 12 ARG HA 1 13 LYS H . . 3.500 3.407 2.996 3.563 0.063 9 0 "[ . 1 . 2]" 1
79 1 12 ARG QB 1 13 LYS H . . 3.800 3.564 2.288 4.011 0.211 5 0 "[ . 1 . 2]" 1
80 1 12 ARG QD 1 13 LYS H . . 4.200 3.500 1.935 4.201 0.001 6 0 "[ . 1 . 2]" 1
81 1 12 ARG QG 1 13 LYS H . . 4.000 2.488 2.004 3.933 . 0 0 "[ . 1 . 2]" 1
82 1 13 LYS H 1 13 LYS QB . . 3.500 2.496 2.244 2.664 . 0 0 "[ . 1 . 2]" 1
83 1 13 LYS H 1 13 LYS QD . . 4.500 3.569 2.301 4.408 . 0 0 "[ . 1 . 2]" 1
84 1 13 LYS H 1 13 LYS QG . . 4.200 2.493 1.953 4.004 . 0 0 "[ . 1 . 2]" 1
85 1 13 LYS H 1 14 LEU H . . 3.800 2.557 2.390 2.668 . 0 0 "[ . 1 . 2]" 1
86 1 13 LYS HA 1 14 LEU H . . 3.500 3.498 3.471 3.533 0.033 12 0 "[ . 1 . 2]" 1
87 1 13 LYS HA 1 16 HIS H . . 3.400 3.353 3.210 3.400 0.000 20 0 "[ . 1 . 2]" 1
88 1 13 LYS HA 1 16 HIS QB . . 3.800 2.931 2.630 3.276 . 0 0 "[ . 1 . 2]" 1
89 1 13 LYS HA 1 17 ARG H . . 4.400 4.377 4.211 4.406 0.006 2 0 "[ . 1 . 2]" 1
90 1 13 LYS QB 1 14 LEU H . . 3.900 3.269 2.572 3.575 . 0 0 "[ . 1 . 2]" 1
91 1 13 LYS QD 1 14 LEU H . . 4.500 3.857 2.750 4.208 . 0 0 "[ . 1 . 2]" 1
92 1 13 LYS QG 1 14 LEU H . . 4.200 2.655 1.962 4.019 . 0 0 "[ . 1 . 2]" 1
93 1 14 LEU H 1 14 LEU QB . . 3.500 2.422 2.293 2.585 . 0 0 "[ . 1 . 2]" 1
94 1 14 LEU H 1 14 LEU QD . . 3.800 2.917 1.874 3.176 . 0 0 "[ . 1 . 2]" 1
95 1 14 LEU H 1 14 LEU HG . . 4.500 2.407 2.083 3.588 . 0 0 "[ . 1 . 2]" 1
96 1 14 LEU H 1 15 THR H . . 3.800 2.587 2.515 2.698 . 0 0 "[ . 1 . 2]" 1
97 1 14 LEU HA 1 15 THR H . . 3.500 3.478 3.422 3.530 0.030 14 0 "[ . 1 . 2]" 1
98 1 14 LEU HA 1 17 ARG H . . 3.400 3.382 3.237 3.423 0.023 17 0 "[ . 1 . 2]" 1
99 1 14 LEU HA 1 17 ARG QB . . 3.000 2.699 2.175 3.028 0.028 19 0 "[ . 1 . 2]" 1
100 1 14 LEU HA 1 18 LEU H . . 4.200 4.154 3.781 4.222 0.022 19 0 "[ . 1 . 2]" 1
101 1 14 LEU QB 1 15 THR H . . 3.800 3.276 2.593 3.662 . 0 0 "[ . 1 . 2]" 1
102 1 14 LEU QD 1 15 THR H . . 4.500 3.275 1.923 4.237 . 0 0 "[ . 1 . 2]" 1
103 1 14 LEU HG 1 15 THR H . . 4.500 3.034 2.004 4.500 . 0 0 "[ . 1 . 2]" 1
104 1 15 THR H 1 15 THR HB . . 3.500 2.395 2.147 3.616 0.116 16 0 "[ . 1 . 2]" 1
105 1 15 THR H 1 15 THR MG . . 3.800 3.089 2.136 3.501 . 0 0 "[ . 1 . 2]" 1
106 1 15 THR H 1 16 HIS H . . 3.800 2.500 2.406 2.733 . 0 0 "[ . 1 . 2]" 1
107 1 15 THR HA 1 16 HIS H . . 3.500 3.490 3.474 3.544 0.044 16 0 "[ . 1 . 2]" 1
108 1 15 THR HB 1 16 HIS H . . 3.800 3.385 3.072 3.694 . 0 0 "[ . 1 . 2]" 1
109 1 15 THR MG 1 16 HIS H . . 4.200 2.879 2.170 3.867 . 0 0 "[ . 1 . 2]" 1
110 1 16 HIS H 1 16 HIS HB2 . . 3.800 2.283 2.114 2.514 . 0 0 "[ . 1 . 2]" 1
111 1 16 HIS H 1 16 HIS HB3 . . 3.500 2.993 2.634 3.490 . 0 0 "[ . 1 . 2]" 1
112 1 16 HIS H 1 17 ARG H . . 3.800 2.406 2.366 2.443 . 0 0 "[ . 1 . 2]" 1
113 1 16 HIS HA 1 17 ARG H . . 3.500 3.504 3.467 3.532 0.032 14 0 "[ . 1 . 2]" 1
114 1 16 HIS HB2 1 17 ARG H . . 4.200 3.525 2.864 3.870 . 0 0 "[ . 1 . 2]" 1
115 1 16 HIS HB3 1 17 ARG H . . 4.500 2.975 2.650 3.413 . 0 0 "[ . 1 . 2]" 1
116 1 17 ARG H 1 17 ARG QB . . 3.500 2.265 2.070 2.377 . 0 0 "[ . 1 . 2]" 1
117 1 17 ARG H 1 17 ARG QD . . 4.000 3.736 3.340 4.037 0.037 20 0 "[ . 1 . 2]" 1
118 1 17 ARG H 1 17 ARG QG . . 4.000 2.830 2.349 3.748 . 0 0 "[ . 1 . 2]" 1
119 1 17 ARG H 1 18 LEU H . . 3.800 2.599 2.484 2.726 . 0 0 "[ . 1 . 2]" 1
120 1 17 ARG HA 1 18 LEU H . . 3.500 3.532 3.494 3.542 0.042 20 0 "[ . 1 . 2]" 1
121 1 17 ARG QB 1 18 LEU H . . 4.500 2.644 2.587 3.471 . 0 0 "[ . 1 . 2]" 1
122 1 17 ARG QD 1 18 LEU H . . 4.800 4.736 4.134 4.879 0.079 5 0 "[ . 1 . 2]" 1
123 1 17 ARG QG 1 18 LEU H . . 4.500 4.089 2.224 4.248 . 0 0 "[ . 1 . 2]" 1
124 1 18 LEU H 1 18 LEU QB . . 3.500 2.492 2.236 2.634 . 0 0 "[ . 1 . 2]" 1
125 1 18 LEU H 1 18 LEU QD . . 3.800 2.992 2.933 3.111 . 0 0 "[ . 1 . 2]" 1
126 1 18 LEU H 1 18 LEU HG . . 4.000 2.286 1.950 2.811 . 0 0 "[ . 1 . 2]" 1
127 1 18 LEU H 1 19 ALA H . . 3.800 2.412 2.385 2.582 . 0 0 "[ . 1 . 2]" 1
128 1 18 LEU HA 1 19 ALA H . . 3.500 3.475 3.463 3.503 0.003 15 0 "[ . 1 . 2]" 1
129 1 18 LEU QB 1 19 ALA H . . 3.800 3.392 2.712 3.578 . 0 0 "[ . 1 . 2]" 1
130 1 18 LEU QD 1 19 ALA H . . 4.500 3.047 2.450 4.074 . 0 0 "[ . 1 . 2]" 1
131 1 18 LEU HG 1 19 ALA H . . 4.500 2.733 2.092 4.199 . 0 0 "[ . 1 . 2]" 1
132 1 19 ALA H 1 19 ALA MB . . 3.500 2.142 2.060 2.244 . 0 0 "[ . 1 . 2]" 1
133 1 19 ALA H 1 20 ARG H . . 3.800 2.628 2.543 2.684 . 0 0 "[ . 1 . 2]" 1
134 1 19 ALA HA 1 20 ARG H . . 3.500 3.489 3.461 3.524 0.024 16 0 "[ . 1 . 2]" 1
135 1 19 ALA MB 1 20 ARG H . . 3.800 2.826 2.620 2.954 . 0 0 "[ . 1 . 2]" 1
136 1 19 ALA MB 1 21 ARG H . . 5.300 4.656 4.405 4.793 . 0 0 "[ . 1 . 2]" 1
137 1 20 ARG H 1 20 ARG QB . . 3.500 2.253 2.042 2.722 . 0 0 "[ . 1 . 2]" 1
138 1 20 ARG H 1 20 ARG QD . . 4.000 3.399 2.599 4.007 0.007 1 0 "[ . 1 . 2]" 1
139 1 20 ARG H 1 20 ARG QG . . 4.000 3.188 1.978 4.027 0.027 1 0 "[ . 1 . 2]" 1
140 1 20 ARG H 1 21 ARG H . . 4.400 3.301 2.175 4.399 . 0 0 "[ . 1 . 2]" 1
141 1 20 ARG HA 1 21 ARG H . . 3.500 2.923 2.150 3.564 0.064 13 0 "[ . 1 . 2]" 1
142 1 20 ARG QB 1 21 ARG H . . 4.500 3.250 2.415 3.866 . 0 0 "[ . 1 . 2]" 1
143 1 20 ARG QD 1 21 ARG H . . 4.800 4.267 3.171 4.761 . 0 0 "[ . 1 . 2]" 1
144 1 20 ARG QG 1 21 ARG H . . 4.500 3.927 2.224 4.690 0.190 10 0 "[ . 1 . 2]" 1
145 1 21 ARG H 1 21 ARG QB . . 3.500 2.519 2.206 2.983 . 0 0 "[ . 1 . 2]" 1
146 1 21 ARG H 1 21 ARG QD . . 4.000 3.272 2.021 4.294 0.294 6 0 "[ . 1 . 2]" 1
147 1 21 ARG H 1 21 ARG QG . . 4.000 3.056 1.968 4.020 0.020 5 0 "[ . 1 . 2]" 1
148 1 21 ARG H 1 22 ASN H . . 3.800 3.260 2.476 3.814 0.014 17 0 "[ . 1 . 2]" 1
149 1 21 ARG HA 1 22 ASN H . . 3.500 2.675 2.304 3.307 . 0 0 "[ . 1 . 2]" 1
150 1 21 ARG QB 1 22 ASN H . . 4.500 3.927 3.301 4.050 . 0 0 "[ . 1 . 2]" 1
151 1 21 ARG QD 1 22 ASN H . . 4.800 4.666 3.234 4.989 0.189 9 0 "[ . 1 . 2]" 1
152 1 21 ARG QG 1 22 ASN H . . 4.500 4.102 3.533 4.496 . 0 0 "[ . 1 . 2]" 1
153 1 22 ASN H 1 22 ASN QB . . 3.500 2.394 2.203 3.099 . 0 0 "[ . 1 . 2]" 1
154 1 22 ASN H 1 23 ALA H . . 4.400 2.672 1.919 3.797 . 0 0 "[ . 1 . 2]" 1
155 1 22 ASN HA 1 23 ALA H . . 3.500 3.225 2.275 3.565 0.065 14 0 "[ . 1 . 2]" 1
156 1 22 ASN QB 1 23 ALA H . . 3.800 2.972 1.965 3.800 . 0 0 "[ . 1 . 2]" 1
157 1 23 ALA H 1 23 ALA MB . . 3.500 2.272 2.072 2.477 . 0 0 "[ . 1 . 2]" 1
158 1 23 ALA H 1 24 GLY H . . 4.400 2.322 1.904 2.763 . 0 0 "[ . 1 . 2]" 1
159 1 23 ALA HA 1 24 GLY H . . 3.500 3.497 3.466 3.557 0.057 9 0 "[ . 1 . 2]" 1
160 1 23 ALA MB 1 24 GLY H . . 3.800 2.730 2.019 2.947 . 0 0 "[ . 1 . 2]" 1
161 1 24 GLY H 1 25 ALA H . . 3.800 2.658 2.117 2.988 . 0 0 "[ . 1 . 2]" 1
162 1 24 GLY QA 1 25 ALA H . . 3.500 2.806 2.683 2.865 . 0 0 "[ . 1 . 2]" 1
163 1 25 ALA H 1 25 ALA MB . . 3.500 2.312 2.033 2.461 . 0 0 "[ . 1 . 2]" 1
164 1 25 ALA H 1 26 THR H . . 3.800 2.883 2.187 3.194 . 0 0 "[ . 1 . 2]" 1
165 1 25 ALA HA 1 26 THR H . . 3.500 2.939 2.581 3.474 . 0 0 "[ . 1 . 2]" 1
166 1 25 ALA MB 1 26 THR H . . 3.800 3.517 2.819 3.719 . 0 0 "[ . 1 . 2]" 1
167 1 26 THR H 1 26 THR HB . . 3.500 3.061 2.538 3.496 . 0 0 "[ . 1 . 2]" 1
168 1 26 THR H 1 26 THR MG . . 3.800 2.508 1.911 3.384 . 0 0 "[ . 1 . 2]" 1
169 1 26 THR H 1 27 LEU H . . 3.800 2.636 1.940 3.799 . 0 0 "[ . 1 . 2]" 1
170 1 26 THR HA 1 27 LEU H . . 3.500 3.313 2.331 3.572 0.072 12 0 "[ . 1 . 2]" 1
171 1 26 THR HB 1 27 LEU H . . 3.800 3.762 2.416 4.510 0.710 13 1 "[ . 1 + . 2]" 1
172 1 26 THR MG 1 27 LEU H . . 4.200 2.959 1.949 4.092 . 0 0 "[ . 1 . 2]" 1
173 1 27 LEU H 1 27 LEU QB . . 3.500 2.441 2.075 2.626 . 0 0 "[ . 1 . 2]" 1
174 1 27 LEU H 1 27 LEU QD . . 3.800 2.853 1.975 3.801 0.001 13 0 "[ . 1 . 2]" 1
175 1 27 LEU H 1 27 LEU HG . . 4.000 2.772 1.952 4.028 0.028 13 0 "[ . 1 . 2]" 1
176 1 27 LEU H 1 28 ARG H . . 3.800 2.769 2.030 3.796 . 0 0 "[ . 1 . 2]" 1
177 1 27 LEU HA 1 28 ARG H . . 3.500 3.386 2.273 3.556 0.056 7 0 "[ . 1 . 2]" 1
178 1 27 LEU QB 1 28 ARG H . . 3.800 2.771 1.948 3.799 . 0 0 "[ . 1 . 2]" 1
179 1 27 LEU QD 1 28 ARG H . . 4.500 3.805 3.053 4.491 . 0 0 "[ . 1 . 2]" 1
180 1 27 LEU HG 1 28 ARG H . . 4.500 3.974 2.162 4.505 0.005 1 0 "[ . 1 . 2]" 1
181 1 28 ARG H 1 28 ARG QB . . 3.500 2.307 2.050 2.821 . 0 0 "[ . 1 . 2]" 1
182 1 28 ARG H 1 28 ARG QD . . 4.000 4.041 2.555 4.701 0.701 13 7 "[* . * ** *+ .- 2]" 1
183 1 28 ARG H 1 28 ARG QG . . 4.000 3.317 1.978 4.058 0.058 14 0 "[ . 1 . 2]" 1
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