NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
550764 |
2lq2   |
18289 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2lq2
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 145
_Distance_constraint_stats_list.Viol_count 759
_Distance_constraint_stats_list.Viol_total 517.811
_Distance_constraint_stats_list.Viol_max 0.126
_Distance_constraint_stats_list.Viol_rms 0.0224
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0089
_Distance_constraint_stats_list.Viol_average_violations_only 0.0341
_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 VAL 0.092 0.023 13 0 "[ . 1 . 2]"
1 2 LYS 6.432 0.126 19 0 "[ . 1 . 2]"
1 3 GLY 5.896 0.126 19 0 "[ . 1 . 2]"
1 4 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
1 5 ILE 3.282 0.101 20 0 "[ . 1 . 2]"
1 6 ASP 3.981 0.089 13 0 "[ . 1 . 2]"
1 7 ALA 1.086 0.041 18 0 "[ . 1 . 2]"
1 8 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 9 ASP 4.307 0.101 20 0 "[ . 1 . 2]"
1 10 PHE 0.392 0.021 18 0 "[ . 1 . 2]"
1 11 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 12 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 13 SER 2.340 0.101 14 0 "[ . 1 . 2]"
1 14 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 15 ALA 3.452 0.123 14 0 "[ . 1 . 2]"
1 16 ILE 3.914 0.115 20 0 "[ . 1 . 2]"
1 17 LEU 2.830 0.101 14 0 "[ . 1 . 2]"
1 18 GLY 2.178 0.123 14 0 "[ . 1 . 2]"
1 19 LYS 3.083 0.115 20 0 "[ . 1 . 2]"
1 20 ALA 0.743 0.033 19 0 "[ . 1 . 2]"
1 21 ALA 1.050 0.035 1 0 "[ . 1 . 2]"
1 22 THR 0.771 0.035 1 0 "[ . 1 . 2]"
1 23 ASP 1.207 0.027 17 0 "[ . 1 . 2]"
1 24 VAL 1.060 0.034 14 0 "[ . 1 . 2]"
1 25 VAL 0.800 0.106 19 0 "[ . 1 . 2]"
1 26 ALA 0.413 0.028 5 0 "[ . 1 . 2]"
1 27 ALA 0.478 0.020 16 0 "[ . 1 . 2]"
1 28 TRP 0.408 0.031 5 0 "[ . 1 . 2]"
1 29 LYS 0.555 0.044 5 0 "[ . 1 . 2]"
1 30 SER 0.524 0.044 5 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 VAL HA 1 2 LYS H . . 3.300 2.684 2.227 3.323 0.023 13 0 "[ . 1 . 2]" 1
2 1 2 LYS H 1 2 LYS QB . . 3.500 2.434 2.429 2.440 . 0 0 "[ . 1 . 2]" 1
3 1 2 LYS H 1 2 LYS QD . . 4.000 4.019 4.014 4.034 0.034 12 0 "[ . 1 . 2]" 1
4 1 2 LYS H 1 2 LYS QG . . 3.800 2.360 2.351 2.372 . 0 0 "[ . 1 . 2]" 1
5 1 2 LYS H 1 3 GLY H . . 2.800 2.396 2.385 2.397 . 0 0 "[ . 1 . 2]" 1
6 1 2 LYS HA 1 3 GLY H . . 3.300 3.424 3.419 3.426 0.126 19 0 "[ . 1 . 2]" 1
7 1 2 LYS HA 1 4 ARG H . . 4.400 4.076 4.019 4.093 . 0 0 "[ . 1 . 2]" 1
8 1 2 LYS HA 1 5 ILE H . . 3.400 3.371 3.342 3.382 . 0 0 "[ . 1 . 2]" 1
9 1 2 LYS HA 1 6 ASP H . . 4.000 4.082 4.067 4.089 0.089 13 0 "[ . 1 . 2]" 1
10 1 2 LYS QB 1 3 GLY H . . 3.600 3.664 3.662 3.671 0.071 18 0 "[ . 1 . 2]" 1
11 1 2 LYS QD 1 3 GLY H . . 4.000 3.340 3.256 3.388 . 0 0 "[ . 1 . 2]" 1
12 1 2 LYS QD 1 6 ASP H . . 3.800 3.828 3.823 3.844 0.044 16 0 "[ . 1 . 2]" 1
13 1 2 LYS QG 1 3 GLY H . . 3.800 2.398 2.392 2.418 . 0 0 "[ . 1 . 2]" 1
14 1 3 GLY H 1 4 ARG H . . 2.800 2.639 2.619 2.650 . 0 0 "[ . 1 . 2]" 1
15 1 3 GLY QA 1 4 ARG H . . 3.500 2.758 2.755 2.769 . 0 0 "[ . 1 . 2]" 1
16 1 3 GLY QA 1 5 ILE H . . 4.000 4.068 4.033 4.072 0.072 12 0 "[ . 1 . 2]" 1
17 1 3 GLY QA 1 6 ASP H . . 3.400 3.222 3.219 3.236 . 0 0 "[ . 1 . 2]" 1
18 1 3 GLY QA 1 7 ALA H . . 4.000 4.039 4.034 4.041 0.041 18 0 "[ . 1 . 2]" 1
19 1 4 ARG H 1 4 ARG QB . . 3.600 2.357 2.102 2.606 . 0 0 "[ . 1 . 2]" 1
20 1 4 ARG H 1 4 ARG QD . . 4.000 3.455 2.343 3.920 . 0 0 "[ . 1 . 2]" 1
21 1 4 ARG H 1 4 ARG QG . . 3.800 2.498 1.948 3.655 . 0 0 "[ . 1 . 2]" 1
22 1 4 ARG H 1 5 ILE H . . 2.800 2.604 2.557 2.612 . 0 0 "[ . 1 . 2]" 1
23 1 4 ARG HA 1 5 ILE H . . 4.000 3.531 3.521 3.532 . 0 0 "[ . 1 . 2]" 1
24 1 4 ARG QB 1 5 ILE H . . 3.600 2.663 2.575 3.439 . 0 0 "[ . 1 . 2]" 1
25 1 5 ILE H 1 5 ILE HB . . 3.800 2.923 2.639 3.656 . 0 0 "[ . 1 . 2]" 1
26 1 5 ILE H 1 5 ILE MD . . 4.800 4.216 3.635 4.474 . 0 0 "[ . 1 . 2]" 1
27 1 5 ILE H 1 5 ILE QG . . 4.500 3.512 2.001 4.097 . 0 0 "[ . 1 . 2]" 1
28 1 5 ILE H 1 5 ILE MG . . 4.200 2.132 1.942 2.655 . 0 0 "[ . 1 . 2]" 1
29 1 5 ILE H 1 6 ASP H . . 2.800 2.320 2.299 2.323 . 0 0 "[ . 1 . 2]" 1
30 1 5 ILE HA 1 6 ASP H . . 3.500 3.424 3.423 3.426 . 0 0 "[ . 1 . 2]" 1
31 1 5 ILE HA 1 9 ASP H . . 4.000 4.096 4.093 4.101 0.101 20 0 "[ . 1 . 2]" 1
32 1 5 ILE MG 1 6 ASP H . . 4.500 2.875 2.301 4.114 . 0 0 "[ . 1 . 2]" 1
33 1 6 ASP H 1 6 ASP QB . . 3.500 2.205 2.104 2.235 . 0 0 "[ . 1 . 2]" 1
34 1 6 ASP H 1 7 ALA H . . 2.800 2.565 2.557 2.568 . 0 0 "[ . 1 . 2]" 1
35 1 6 ASP HA 1 7 ALA H . . 3.500 3.515 3.514 3.516 0.016 2 0 "[ . 1 . 2]" 1
36 1 6 ASP HA 1 9 ASP H . . 3.400 3.454 3.451 3.455 0.055 4 0 "[ . 1 . 2]" 1
37 1 6 ASP HA 1 10 PHE H . . 4.000 4.020 4.018 4.021 0.021 18 0 "[ . 1 . 2]" 1
38 1 6 ASP QB 1 7 ALA H . . 3.500 2.749 2.728 2.792 . 0 0 "[ . 1 . 2]" 1
39 1 7 ALA H 1 7 ALA MB . . 3.500 2.051 2.023 2.105 . 0 0 "[ . 1 . 2]" 1
40 1 8 PRO QB 1 9 ASP H . . 3.800 3.242 3.238 3.245 . 0 0 "[ . 1 . 2]" 1
41 1 9 ASP H 1 9 ASP QB . . 3.500 2.292 2.257 2.306 . 0 0 "[ . 1 . 2]" 1
42 1 9 ASP H 1 10 PHE H . . 2.800 2.395 2.393 2.397 . 0 0 "[ . 1 . 2]" 1
43 1 9 ASP HA 1 10 PHE H . . 3.500 3.404 3.403 3.405 . 0 0 "[ . 1 . 2]" 1
44 1 9 ASP HA 1 12 SER H . . 3.400 3.188 3.184 3.190 . 0 0 "[ . 1 . 2]" 1
45 1 9 ASP HA 1 13 SER H . . 4.000 4.065 4.052 4.073 0.073 15 0 "[ . 1 . 2]" 1
46 1 9 ASP QB 1 10 PHE H . . 3.500 3.086 3.078 3.108 . 0 0 "[ . 1 . 2]" 1
47 1 10 PHE H 1 10 PHE QB . . 3.500 2.050 2.047 2.054 . 0 0 "[ . 1 . 2]" 1
48 1 11 PRO QB 1 12 SER H . . 3.500 3.279 3.270 3.302 . 0 0 "[ . 1 . 2]" 1
49 1 11 PRO QD 1 12 SER H . . 3.900 2.609 2.607 2.613 . 0 0 "[ . 1 . 2]" 1
50 1 11 PRO QG 1 12 SER H . . 3.700 2.460 2.448 2.495 . 0 0 "[ . 1 . 2]" 1
51 1 12 SER H 1 12 SER QB . . 3.500 2.280 2.106 2.705 . 0 0 "[ . 1 . 2]" 1
52 1 12 SER H 1 13 SER H . . 2.800 2.366 2.355 2.371 . 0 0 "[ . 1 . 2]" 1
53 1 12 SER HA 1 13 SER H . . 3.500 3.411 3.408 3.418 . 0 0 "[ . 1 . 2]" 1
54 1 12 SER QB 1 13 SER H . . 3.500 3.098 3.042 3.132 . 0 0 "[ . 1 . 2]" 1
55 1 13 SER H 1 13 SER QB . . 3.500 2.072 2.048 2.169 . 0 0 "[ . 1 . 2]" 1
56 1 13 SER HA 1 17 LEU H . . 4.000 4.052 4.040 4.101 0.101 14 0 "[ . 1 . 2]" 1
57 1 14 PRO QB 1 15 ALA H . . 3.500 3.344 3.326 3.403 . 0 0 "[ . 1 . 2]" 1
58 1 14 PRO QD 1 15 ALA H . . 3.900 2.626 2.620 2.648 . 0 0 "[ . 1 . 2]" 1
59 1 14 PRO QG 1 15 ALA H . . 3.700 2.562 2.534 2.658 . 0 0 "[ . 1 . 2]" 1
60 1 15 ALA H 1 15 ALA MB . . 3.500 2.163 2.076 2.266 . 0 0 "[ . 1 . 2]" 1
61 1 15 ALA H 1 16 ILE H . . 2.800 2.443 2.434 2.447 . 0 0 "[ . 1 . 2]" 1
62 1 15 ALA HA 1 16 ILE H . . 3.500 3.539 3.535 3.542 0.042 14 0 "[ . 1 . 2]" 1
63 1 15 ALA HA 1 18 GLY H . . 3.500 3.603 3.580 3.623 0.123 14 0 "[ . 1 . 2]" 1
64 1 15 ALA HA 1 19 LYS H . . 4.000 4.031 4.021 4.052 0.052 1 0 "[ . 1 . 2]" 1
65 1 15 ALA MB 1 16 ILE H . . 3.500 2.615 2.526 2.704 . 0 0 "[ . 1 . 2]" 1
66 1 16 ILE H 1 16 ILE HB . . 3.800 2.578 2.372 3.632 . 0 0 "[ . 1 . 2]" 1
67 1 16 ILE H 1 16 ILE MD . . 4.800 3.789 3.168 4.414 . 0 0 "[ . 1 . 2]" 1
68 1 16 ILE H 1 16 ILE QG . . 4.500 3.215 1.991 4.085 . 0 0 "[ . 1 . 2]" 1
69 1 16 ILE H 1 16 ILE MG . . 4.200 2.776 2.112 3.752 . 0 0 "[ . 1 . 2]" 1
70 1 16 ILE H 1 17 LEU H . . 2.800 2.507 2.471 2.550 . 0 0 "[ . 1 . 2]" 1
71 1 16 ILE HA 1 17 LEU H . . 3.500 3.519 3.508 3.534 0.034 1 0 "[ . 1 . 2]" 1
72 1 16 ILE HA 1 18 GLY H . . 4.300 4.291 4.235 4.308 0.008 8 0 "[ . 1 . 2]" 1
73 1 16 ILE HA 1 19 LYS H . . 3.400 3.483 3.465 3.515 0.115 20 0 "[ . 1 . 2]" 1
74 1 16 ILE HA 1 20 ALA H . . 4.000 4.001 3.982 4.004 0.004 1 0 "[ . 1 . 2]" 1
75 1 16 ILE HB 1 17 LEU H . . 3.800 3.404 2.660 3.897 0.097 15 0 "[ . 1 . 2]" 1
76 1 16 ILE MD 1 17 LEU H . . 4.800 4.581 3.795 4.784 . 0 0 "[ . 1 . 2]" 1
77 1 16 ILE QG 1 17 LEU H . . 4.500 3.848 2.115 4.239 . 0 0 "[ . 1 . 2]" 1
78 1 16 ILE MG 1 17 LEU H . . 4.200 2.758 2.131 3.884 . 0 0 "[ . 1 . 2]" 1
79 1 17 LEU H 1 17 LEU QB . . 3.500 2.195 2.088 2.288 . 0 0 "[ . 1 . 2]" 1
80 1 17 LEU H 1 17 LEU QD . . 4.000 3.440 2.538 3.731 . 0 0 "[ . 1 . 2]" 1
81 1 17 LEU H 1 18 GLY H . . 2.800 2.480 2.442 2.517 . 0 0 "[ . 1 . 2]" 1
82 1 17 LEU HA 1 18 GLY H . . 3.500 3.501 3.487 3.504 0.004 14 0 "[ . 1 . 2]" 1
83 1 17 LEU HA 1 19 LYS H . . 4.300 4.320 4.312 4.339 0.039 20 0 "[ . 1 . 2]" 1
84 1 18 GLY H 1 19 LYS H . . 2.800 2.406 2.401 2.417 . 0 0 "[ . 1 . 2]" 1
85 1 18 GLY QA 1 19 LYS H . . 3.500 2.809 2.797 2.813 . 0 0 "[ . 1 . 2]" 1
86 1 19 LYS H 1 19 LYS QB . . 3.800 2.260 2.127 2.454 . 0 0 "[ . 1 . 2]" 1
87 1 19 LYS H 1 19 LYS QD . . 4.000 3.680 2.525 4.004 0.004 20 0 "[ . 1 . 2]" 1
88 1 19 LYS H 1 19 LYS QG . . 3.900 2.787 2.287 3.736 . 0 0 "[ . 1 . 2]" 1
89 1 19 LYS H 1 20 ALA H . . 2.800 2.391 2.381 2.398 . 0 0 "[ . 1 . 2]" 1
90 1 19 LYS HA 1 20 ALA H . . 3.500 3.493 3.488 3.499 . 0 0 "[ . 1 . 2]" 1
91 1 19 LYS HA 1 22 THR H . . 3.400 3.408 3.402 3.414 0.014 14 0 "[ . 1 . 2]" 1
92 1 19 LYS HA 1 23 ASP H . . 4.000 4.010 4.008 4.017 0.017 14 0 "[ . 1 . 2]" 1
93 1 19 LYS QB 1 20 ALA H . . 3.500 2.885 2.799 3.519 0.019 20 0 "[ . 1 . 2]" 1
94 1 20 ALA H 1 21 ALA H . . 2.800 2.584 2.566 2.618 . 0 0 "[ . 1 . 2]" 1
95 1 20 ALA HA 1 21 ALA H . . 3.500 3.515 3.505 3.533 0.033 19 0 "[ . 1 . 2]" 1
96 1 20 ALA HA 1 23 ASP H . . 3.400 3.415 3.412 3.419 0.019 1 0 "[ . 1 . 2]" 1
97 1 20 ALA HA 1 24 VAL H . . 4.000 4.004 4.003 4.004 0.004 18 0 "[ . 1 . 2]" 1
98 1 20 ALA MB 1 21 ALA H . . 3.500 2.728 2.634 2.833 . 0 0 "[ . 1 . 2]" 1
99 1 21 ALA H 1 22 THR H . . 2.800 2.558 2.548 2.567 . 0 0 "[ . 1 . 2]" 1
100 1 21 ALA HA 1 22 THR H . . 3.500 3.531 3.521 3.535 0.035 1 0 "[ . 1 . 2]" 1
101 1 21 ALA HA 1 23 ASP H . . 4.200 4.204 4.167 4.209 0.009 1 0 "[ . 1 . 2]" 1
102 1 21 ALA MB 1 22 THR H . . 3.500 2.646 2.576 2.762 . 0 0 "[ . 1 . 2]" 1
103 1 22 THR H 1 22 THR HB . . 3.500 2.607 2.490 2.686 . 0 0 "[ . 1 . 2]" 1
104 1 22 THR H 1 22 THR MG . . 3.800 2.853 1.924 3.787 . 0 0 "[ . 1 . 2]" 1
105 1 22 THR H 1 23 ASP H . . 2.800 2.386 2.383 2.389 . 0 0 "[ . 1 . 2]" 1
106 1 22 THR HA 1 23 ASP H . . 3.500 3.451 3.445 3.457 . 0 0 "[ . 1 . 2]" 1
107 1 22 THR MG 1 23 ASP H . . 3.900 3.116 2.411 3.862 . 0 0 "[ . 1 . 2]" 1
108 1 23 ASP H 1 23 ASP QB . . 3.500 2.209 2.179 2.267 . 0 0 "[ . 1 . 2]" 1
109 1 23 ASP H 1 24 VAL H . . 2.800 2.487 2.453 2.498 . 0 0 "[ . 1 . 2]" 1
110 1 23 ASP HA 1 24 VAL H . . 3.500 3.524 3.520 3.527 0.027 17 0 "[ . 1 . 2]" 1
111 1 23 ASP HA 1 27 ALA H . . 4.000 4.004 4.002 4.008 0.008 19 0 "[ . 1 . 2]" 1
112 1 23 ASP QB 1 24 VAL H . . 3.500 2.700 2.642 2.733 . 0 0 "[ . 1 . 2]" 1
113 1 24 VAL H 1 24 VAL HB . . 3.500 2.502 2.490 2.507 . 0 0 "[ . 1 . 2]" 1
114 1 24 VAL H 1 24 VAL QG . . 4.000 2.251 2.185 2.301 . 0 0 "[ . 1 . 2]" 1
115 1 24 VAL H 1 25 VAL H . . 2.800 2.539 2.513 2.628 . 0 0 "[ . 1 . 2]" 1
116 1 24 VAL HA 1 25 VAL H . . 3.500 3.517 3.512 3.534 0.034 14 0 "[ . 1 . 2]" 1
117 1 24 VAL HA 1 27 ALA H . . 3.400 3.408 3.407 3.417 0.017 19 0 "[ . 1 . 2]" 1
118 1 24 VAL HB 1 25 VAL H . . 3.500 2.741 2.641 2.767 . 0 0 "[ . 1 . 2]" 1
119 1 24 VAL QG 1 25 VAL H . . 3.900 3.291 3.218 3.325 . 0 0 "[ . 1 . 2]" 1
120 1 25 VAL H 1 25 VAL HB . . 3.500 2.578 2.506 3.606 0.106 19 0 "[ . 1 . 2]" 1
121 1 25 VAL H 1 25 VAL QG . . 3.900 2.185 1.846 2.248 . 0 0 "[ . 1 . 2]" 1
122 1 25 VAL H 1 26 ALA H . . 2.800 2.557 2.550 2.560 . 0 0 "[ . 1 . 2]" 1
123 1 25 VAL HA 1 26 ALA H . . 3.500 3.518 3.496 3.528 0.028 5 0 "[ . 1 . 2]" 1
124 1 26 ALA H 1 26 ALA MB . . 3.500 2.164 2.078 2.272 . 0 0 "[ . 1 . 2]" 1
125 1 26 ALA H 1 27 ALA H . . 2.800 2.398 2.388 2.401 . 0 0 "[ . 1 . 2]" 1
126 1 26 ALA HA 1 27 ALA H . . 3.500 3.498 3.475 3.510 0.010 19 0 "[ . 1 . 2]" 1
127 1 27 ALA H 1 27 ALA MB . . 3.500 2.201 2.061 2.273 . 0 0 "[ . 1 . 2]" 1
128 1 27 ALA H 1 28 TRP H . . 2.900 2.560 2.396 2.661 . 0 0 "[ . 1 . 2]" 1
129 1 27 ALA HA 1 28 TRP H . . 3.500 3.454 3.425 3.520 0.020 16 0 "[ . 1 . 2]" 1
130 1 27 ALA HA 1 30 SER H . . 3.400 3.307 3.155 3.412 0.012 8 0 "[ . 1 . 2]" 1
131 1 27 ALA MB 1 28 TRP H . . 3.500 2.893 2.636 3.042 . 0 0 "[ . 1 . 2]" 1
132 1 28 TRP H 1 28 TRP QB . . 3.500 2.150 2.045 2.261 . 0 0 "[ . 1 . 2]" 1
133 1 28 TRP H 1 29 LYS H . . 2.900 2.639 2.573 2.674 . 0 0 "[ . 1 . 2]" 1
134 1 28 TRP HA 1 29 LYS H . . 3.500 3.484 3.430 3.531 0.031 5 0 "[ . 1 . 2]" 1
135 1 28 TRP HA 1 30 SER H . . 4.200 4.147 4.014 4.220 0.020 5 0 "[ . 1 . 2]" 1
136 1 28 TRP QB 1 29 LYS H . . 3.500 2.847 2.590 3.047 . 0 0 "[ . 1 . 2]" 1
137 1 29 LYS H 1 29 LYS QB . . 3.500 2.466 2.360 2.656 . 0 0 "[ . 1 . 2]" 1
138 1 29 LYS H 1 29 LYS QD . . 3.900 3.446 3.153 3.907 0.007 6 0 "[ . 1 . 2]" 1
139 1 29 LYS H 1 29 LYS QG . . 3.600 2.222 1.918 2.431 . 0 0 "[ . 1 . 2]" 1
140 1 29 LYS H 1 30 SER H . . 2.800 2.510 2.454 2.596 . 0 0 "[ . 1 . 2]" 1
141 1 29 LYS HA 1 30 SER H . . 3.500 3.494 3.475 3.503 0.003 13 0 "[ . 1 . 2]" 1
142 1 29 LYS QB 1 30 SER H . . 3.500 3.514 3.499 3.544 0.044 5 0 "[ . 1 . 2]" 1
143 1 29 LYS QD 1 30 SER H . . 3.900 3.326 2.435 3.907 0.007 19 0 "[ . 1 . 2]" 1
144 1 29 LYS QG 1 30 SER H . . 3.600 2.112 2.003 2.349 . 0 0 "[ . 1 . 2]" 1
145 1 30 SER H 1 30 SER QB . . 3.500 2.204 2.072 2.461 . 0 0 "[ . 1 . 2]" 1
stop_
save_
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