NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
612044 |
2nas   |
18471 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2nas
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 133
_Distance_constraint_stats_list.Viol_count 583
_Distance_constraint_stats_list.Viol_total 710.361
_Distance_constraint_stats_list.Viol_max 0.602
_Distance_constraint_stats_list.Viol_rms 0.0538
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0134
_Distance_constraint_stats_list.Viol_average_violations_only 0.0609
_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 4 SER 5.338 0.509 2 4 "[ + * 1 - * 2]"
1 5 PHE 0.032 0.009 19 0 "[ . 1 . 2]"
1 10 LEU 0.036 0.014 11 0 "[ . 1 . 2]"
1 11 VAL 1.209 0.080 20 0 "[ . 1 . 2]"
1 12 TRP 0.327 0.040 5 0 "[ . 1 . 2]"
1 13 LEU 3.873 0.392 4 0 "[ . 1 . 2]"
1 14 LYS 0.141 0.022 2 0 "[ . 1 . 2]"
1 21 TRP 1.747 0.232 5 0 "[ . 1 . 2]"
1 22 PRO 0.003 0.003 18 0 "[ . 1 . 2]"
1 23 GLY 1.207 0.080 20 0 "[ . 1 . 2]"
1 24 PHE 0.884 0.054 13 0 "[ . 1 . 2]"
1 25 VAL 0.001 0.001 3 0 "[ . 1 . 2]"
1 26 MET 3.924 0.132 11 0 "[ . 1 . 2]"
1 28 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 31 VAL 0.000 0.000 . 0 "[ . 1 . 2]"
1 32 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
1 33 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
1 34 ILE 0.000 0.000 . 0 "[ . 1 . 2]"
1 40 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 42 VAL 5.484 0.509 2 4 "[ + * 1 - * 2]"
1 43 TRP 3.924 0.132 11 0 "[ . 1 . 2]"
1 44 VAL 2.711 0.392 4 0 "[ . 1 . 2]"
1 45 CYS 0.867 0.054 13 0 "[ . 1 . 2]"
1 47 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 48 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 54 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 55 SER 0.594 0.039 5 0 "[ . 1 . 2]"
1 56 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 57 ALA 0.113 0.015 13 0 "[ . 1 . 2]"
1 58 ASN 0.000 0.000 . 0 "[ . 1 . 2]"
1 59 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 61 ASP 8.876 0.602 16 5 "[ * . * .+ -*]"
1 62 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 64 GLN 0.141 0.022 2 0 "[ . 1 . 2]"
1 65 ILE 8.877 0.602 16 5 "[ * . * .+ -*]"
1 66 ARG 0.327 0.040 5 0 "[ . 1 . 2]"
1 67 TYR 0.000 0.000 . 0 "[ . 1 . 2]"
1 68 PHE 0.000 0.000 . 0 "[ . 1 . 2]"
1 69 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 71 ASP 0.325 0.033 7 0 "[ . 1 . 2]"
1 74 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 76 MET 0.000 0.000 . 0 "[ . 1 . 2]"
1 77 MET 0.000 0.000 . 0 "[ . 1 . 2]"
1 83 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
1 84 ALA 0.972 0.071 2 0 "[ . 1 . 2]"
1 85 SER 0.873 0.061 16 0 "[ . 1 . 2]"
1 86 CYS 0.151 0.019 19 0 "[ . 1 . 2]"
1 87 ALA 0.703 0.050 2 0 "[ . 1 . 2]"
1 88 VAL 2.378 0.084 11 0 "[ . 1 . 2]"
1 89 ALA 1.401 0.061 16 0 "[ . 1 . 2]"
1 90 ILE 0.716 0.033 7 0 "[ . 1 . 2]"
1 91 GLU 2.498 0.104 11 0 "[ . 1 . 2]"
1 92 GLU 3.127 0.092 19 0 "[ . 1 . 2]"
1 93 ALA 1.410 0.093 12 0 "[ . 1 . 2]"
1 94 ILE 0.846 0.039 16 0 "[ . 1 . 2]"
1 95 GLN 1.795 0.104 11 0 "[ . 1 . 2]"
1 96 LEU 1.727 0.092 19 0 "[ . 1 . 2]"
1 97 TYR 0.871 0.093 12 0 "[ . 1 . 2]"
1 98 GLU 0.606 0.039 16 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 4 SER QB 1 42 VAL MG1 1.800 . 3.800 3.913 3.301 4.309 0.509 2 4 "[ + * 1 - * 2]" 1
2 1 4 SER QB 1 42 VAL MG2 1.800 . 4.300 4.095 3.604 4.759 0.459 15 0 "[ . 1 . 2]" 1
3 1 5 PHE QB 1 42 VAL MG2 1.800 . 6.300 6.045 5.448 6.309 0.009 19 0 "[ . 1 . 2]" 1
4 1 10 LEU HA 1 11 VAL MG2 1.800 . 4.300 3.620 3.491 3.825 . 0 0 "[ . 1 . 2]" 1
5 1 10 LEU HA 1 24 PHE HA 1.800 . 3.300 2.238 2.151 2.341 . 0 0 "[ . 1 . 2]" 1
6 1 10 LEU HA 1 24 PHE QB 1.800 . 4.800 4.072 3.775 4.412 . 0 0 "[ . 1 . 2]" 1
7 1 10 LEU HA 1 93 ALA MB 1.800 . 4.800 4.469 4.121 4.814 0.014 11 0 "[ . 1 . 2]" 1
8 1 10 LEU QD 1 24 PHE HA 1.800 . 5.800 3.798 3.568 4.003 . 0 0 "[ . 1 . 2]" 1
9 1 10 LEU QD 1 90 ILE HA 1.800 . 3.800 2.311 2.033 2.574 . 0 0 "[ . 1 . 2]" 1
10 1 10 LEU QD 1 90 ILE MG 1.800 . 4.300 2.645 2.312 3.016 . 0 0 "[ . 1 . 2]" 1
11 1 10 LEU QD 1 93 ALA MB 1.800 . 3.300 1.870 1.795 1.950 0.005 13 0 "[ . 1 . 2]" 1
12 1 10 LEU MD1 1 89 ALA MB 1.800 . 4.300 3.800 3.174 4.303 0.003 19 0 "[ . 1 . 2]" 1
13 1 10 LEU MD1 1 94 ILE MG 1.800 . 4.300 3.430 2.896 3.852 . 0 0 "[ . 1 . 2]" 1
14 1 10 LEU HG 1 24 PHE HA 1.800 . 4.300 3.204 2.871 3.434 . 0 0 "[ . 1 . 2]" 1
15 1 10 LEU HG 1 93 ALA MB 1.800 . 3.800 3.481 3.188 3.804 0.004 4 0 "[ . 1 . 2]" 1
16 1 11 VAL HA 1 67 TYR HA 1.800 . 3.300 3.061 3.024 3.110 . 0 0 "[ . 1 . 2]" 1
17 1 11 VAL HA 1 68 PHE QB 1.800 . 3.800 2.374 2.206 2.583 . 0 0 "[ . 1 . 2]" 1
18 1 11 VAL HB 1 65 ILE MD 1.800 . 3.800 2.865 2.722 3.086 . 0 0 "[ . 1 . 2]" 1
19 1 11 VAL QG 1 24 PHE HA 1.800 . 4.800 3.905 3.690 4.107 . 0 0 "[ . 1 . 2]" 1
20 1 11 VAL QG 1 65 ILE MD 1.800 . 4.300 2.033 1.798 2.230 0.002 4 0 "[ . 1 . 2]" 1
21 1 11 VAL MG2 1 12 TRP HA 1.800 . 4.300 3.886 3.684 3.992 . 0 0 "[ . 1 . 2]" 1
22 1 11 VAL MG2 1 12 TRP QB 1.800 . 5.800 4.620 4.369 4.759 . 0 0 "[ . 1 . 2]" 1
23 1 11 VAL MG2 1 13 LEU QB 1.800 . 4.800 3.922 3.765 4.157 . 0 0 "[ . 1 . 2]" 1
24 1 11 VAL MG2 1 22 PRO HA 1.800 . 5.800 5.008 4.882 5.099 . 0 0 "[ . 1 . 2]" 1
25 1 11 VAL MG2 1 23 GLY QA 1.800 . 4.300 3.855 3.761 3.931 . 0 0 "[ . 1 . 2]" 1
26 1 11 VAL MG2 1 24 PHE HA 1.800 . 4.800 4.061 3.787 4.368 . 0 0 "[ . 1 . 2]" 1
27 1 11 VAL MG2 1 25 VAL MG2 1.800 . 3.300 1.934 1.799 2.236 0.001 3 0 "[ . 1 . 2]" 1
28 1 11 VAL MG2 1 44 VAL HB 1.800 . 6.300 5.794 5.645 6.254 . 0 0 "[ . 1 . 2]" 1
29 1 11 VAL MG2 1 65 ILE HA 1.800 . 5.800 5.019 4.597 5.283 . 0 0 "[ . 1 . 2]" 1
30 1 11 VAL MG2 1 65 ILE HB 1.800 . 5.800 4.821 4.446 5.097 . 0 0 "[ . 1 . 2]" 1
31 1 11 VAL MG2 1 65 ILE MD 1.800 . 3.800 2.066 1.811 2.274 . 0 0 "[ . 1 . 2]" 1
32 1 11 VAL MG2 1 65 ILE QG 1.800 . 4.300 3.086 2.700 3.311 . 0 0 "[ . 1 . 2]" 1
33 1 11 VAL N 1 23 GLY O 3.000 3.000 3.000 2.993 2.970 3.015 0.030 8 0 "[ . 1 . 2]" 1
34 1 11 VAL O 1 23 GLY N 3.000 3.000 3.000 2.952 2.920 2.991 0.080 20 0 "[ . 1 . 2]" 1
35 1 12 TRP QB 1 65 ILE MD 1.800 . 6.300 4.979 4.931 5.025 . 0 0 "[ . 1 . 2]" 1
36 1 12 TRP O 1 66 ARG N 3.000 3.000 3.000 2.984 2.960 3.005 0.040 5 0 "[ . 1 . 2]" 1
37 1 13 LEU HA 1 44 VAL MG1 1.800 . 6.000 5.270 5.075 5.636 . 0 0 "[ . 1 . 2]" 1
38 1 13 LEU HA 1 65 ILE HA 1.800 . 3.800 2.919 2.814 2.994 . 0 0 "[ . 1 . 2]" 1
39 1 13 LEU HA 1 65 ILE MD 1.800 . 4.300 3.577 3.472 3.757 . 0 0 "[ . 1 . 2]" 1
40 1 13 LEU HA 1 65 ILE MG 1.800 . 6.300 5.099 5.028 5.171 . 0 0 "[ . 1 . 2]" 1
41 1 13 LEU QB 1 44 VAL MG2 1.800 . 4.800 3.973 3.626 4.246 . 0 0 "[ . 1 . 2]" 1
42 1 13 LEU QB 1 65 ILE MD 1.800 . 5.800 3.944 3.755 4.131 . 0 0 "[ . 1 . 2]" 1
43 1 13 LEU MD1 1 44 VAL HB 1.800 . 3.800 3.286 2.940 3.772 . 0 0 "[ . 1 . 2]" 1
44 1 13 LEU MD1 1 44 VAL QG 1.800 . 3.800 1.871 1.798 2.090 0.002 20 0 "[ . 1 . 2]" 1
45 1 13 LEU MD1 1 55 SER HB2 1.800 . 5.300 4.438 3.710 5.300 0.000 4 0 "[ . 1 . 2]" 1
46 1 13 LEU MD1 1 61 ASP QB 1.800 . 5.300 4.172 3.875 4.472 . 0 0 "[ . 1 . 2]" 1
47 1 13 LEU MD1 1 65 ILE MD 1.800 . 3.800 2.505 2.008 2.867 . 0 0 "[ . 1 . 2]" 1
48 1 13 LEU MD2 1 21 TRP QB 1.800 . 6.000 5.181 4.692 6.232 0.232 5 0 "[ . 1 . 2]" 1
49 1 13 LEU MD2 1 44 VAL HB 1.800 . 4.300 4.208 3.645 4.692 0.392 4 0 "[ . 1 . 2]" 1
50 1 13 LEU MD2 1 55 SER QB 1.800 . 4.300 3.501 3.075 4.304 0.004 4 0 "[ . 1 . 2]" 1
51 1 13 LEU MD2 1 61 ASP QB 1.800 . 4.800 4.319 3.926 4.694 . 0 0 "[ . 1 . 2]" 1
52 1 13 LEU N 1 21 TRP O 3.000 3.000 3.000 2.951 2.936 2.970 0.064 2 0 "[ . 1 . 2]" 1
53 1 13 LEU O 1 21 TRP N 3.000 3.000 3.000 3.017 3.004 3.047 0.047 2 0 "[ . 1 . 2]" 1
54 1 14 LYS N 1 64 GLN O 3.000 3.000 3.000 2.996 2.978 3.011 0.022 2 0 "[ . 1 . 2]" 1
55 1 22 PRO HA 1 89 ALA MB 1.800 . 6.500 6.238 5.773 6.503 0.003 18 0 "[ . 1 . 2]" 1
56 1 22 PRO QD 1 89 ALA MB 1.800 . 6.300 5.049 4.571 5.426 . 0 0 "[ . 1 . 2]" 1
57 1 22 PRO QD 1 90 ILE MD 1.800 . 6.300 4.909 3.974 5.519 . 0 0 "[ . 1 . 2]" 1
58 1 24 PHE HA 1 25 VAL HB 1.800 . 4.800 4.629 4.587 4.674 . 0 0 "[ . 1 . 2]" 1
59 1 24 PHE HA 1 44 VAL MG1 1.800 . 5.300 4.547 4.360 4.802 . 0 0 "[ . 1 . 2]" 1
60 1 24 PHE HA 1 93 ALA MB 1.800 . 4.800 4.578 4.296 4.775 . 0 0 "[ . 1 . 2]" 1
61 1 24 PHE QB 1 89 ALA MB 1.800 . 6.300 6.139 5.794 6.305 0.005 2 0 "[ . 1 . 2]" 1
62 1 24 PHE N 1 45 CYS O 3.000 3.000 3.000 2.962 2.946 2.979 0.054 13 0 "[ . 1 . 2]" 1
63 1 24 PHE O 1 45 CYS N 3.000 3.000 3.000 3.001 2.991 3.013 0.013 13 0 "[ . 1 . 2]" 1
64 1 25 VAL HA 1 42 VAL MG2 1.800 . 6.300 5.873 5.724 6.046 . 0 0 "[ . 1 . 2]" 1
65 1 25 VAL HB 1 44 VAL MG2 1.800 . 6.500 5.516 5.137 5.812 . 0 0 "[ . 1 . 2]" 1
66 1 25 VAL MG1 1 42 VAL HA 1.800 . 4.800 4.520 4.421 4.742 . 0 0 "[ . 1 . 2]" 1
67 1 25 VAL MG1 1 42 VAL MG2 1.800 . 4.300 3.801 3.577 3.993 . 0 0 "[ . 1 . 2]" 1
68 1 26 MET QG 1 43 TRP HA 1.800 . 6.500 6.487 6.249 6.632 0.132 11 0 "[ . 1 . 2]" 1
69 1 26 MET QG 1 54 LEU MD2 1.800 . 6.300 4.935 4.319 5.369 . 0 0 "[ . 1 . 2]" 1
70 1 26 MET N 1 43 TRP O 3.000 3.000 3.000 2.933 2.907 2.955 0.093 8 0 "[ . 1 . 2]" 1
71 1 26 MET O 1 43 TRP N 3.000 3.000 3.000 2.905 2.876 2.925 0.124 13 0 "[ . 1 . 2]" 1
72 1 28 PRO HA 1 31 VAL QG 1.800 . 5.300 4.824 4.679 5.131 . 0 0 "[ . 1 . 2]" 1
73 1 28 PRO QB 1 31 VAL QG 1.800 . 3.800 3.398 3.210 3.776 . 0 0 "[ . 1 . 2]" 1
74 1 31 VAL HA 1 34 ILE MD 1.800 . 5.300 4.215 3.800 4.509 . 0 0 "[ . 1 . 2]" 1
75 1 31 VAL QG 1 32 ARG HA 1.800 . 4.300 3.596 3.411 3.747 . 0 0 "[ . 1 . 2]" 1
76 1 31 VAL QG 1 42 VAL HA 1.800 . 5.800 3.756 3.571 3.884 . 0 0 "[ . 1 . 2]" 1
77 1 31 VAL QG 1 42 VAL MG2 1.800 . 6.300 3.345 3.127 3.529 . 0 0 "[ . 1 . 2]" 1
78 1 33 ASP QB 1 34 ILE MG 1.800 . 5.800 4.935 4.800 5.297 . 0 0 "[ . 1 . 2]" 1
79 1 34 ILE HA 1 34 ILE MD 1.800 . 4.300 3.568 3.471 3.672 . 0 0 "[ . 1 . 2]" 1
80 1 40 SER HA 1 56 ALA MB 1.800 . 3.800 3.560 3.356 3.732 . 0 0 "[ . 1 . 2]" 1
81 1 42 VAL MG2 1 58 ASN HA 1.800 . 4.800 3.934 3.525 4.168 . 0 0 "[ . 1 . 2]" 1
82 1 42 VAL MG2 1 59 SER HA 1.800 . 5.300 5.072 4.891 5.235 . 0 0 "[ . 1 . 2]" 1
83 1 42 VAL N 1 57 ALA O 3.000 3.000 3.000 2.997 2.985 3.008 0.015 13 0 "[ . 1 . 2]" 1
84 1 43 TRP HA 1 44 VAL HB 1.800 . 4.800 4.688 4.639 4.764 . 0 0 "[ . 1 . 2]" 1
85 1 43 TRP HA 1 56 ALA HA 1.800 . 3.300 2.751 2.570 2.964 . 0 0 "[ . 1 . 2]" 1
86 1 43 TRP HA 1 56 ALA MB 1.800 . 4.800 3.452 3.207 3.694 . 0 0 "[ . 1 . 2]" 1
87 1 44 VAL HA 1 54 LEU HA 1.800 . 5.800 5.470 5.429 5.564 . 0 0 "[ . 1 . 2]" 1
88 1 44 VAL HA 1 54 LEU MD2 1.800 . 6.300 5.107 4.060 5.372 . 0 0 "[ . 1 . 2]" 1
89 1 44 VAL MG2 1 65 ILE MD 1.800 . 4.800 3.867 3.673 4.105 . 0 0 "[ . 1 . 2]" 1
90 1 44 VAL N 1 55 SER O 3.000 3.000 3.000 2.985 2.961 3.010 0.039 5 0 "[ . 1 . 2]" 1
91 1 44 VAL O 1 55 SER N 3.000 3.000 3.000 2.987 2.976 2.997 0.024 13 0 "[ . 1 . 2]" 1
92 1 45 CYS HA 1 54 LEU HA 1.800 . 3.300 2.698 2.556 2.771 . 0 0 "[ . 1 . 2]" 1
93 1 45 CYS HA 1 54 LEU MD1 1.800 . 5.800 4.623 3.913 4.853 . 0 0 "[ . 1 . 2]" 1
94 1 45 CYS HA 1 54 LEU MD2 1.800 . 3.800 2.499 1.918 3.301 . 0 0 "[ . 1 . 2]" 1
95 1 47 LEU HA 1 48 PRO HA 1.800 . 4.800 4.388 4.387 4.389 . 0 0 "[ . 1 . 2]" 1
96 1 47 LEU HA 1 89 ALA HA 1.800 . 5.300 4.972 4.397 5.203 . 0 0 "[ . 1 . 2]" 1
97 1 48 PRO QG 1 88 VAL MG1 1.800 . 4.800 4.384 3.646 4.797 . 0 0 "[ . 1 . 2]" 1
98 1 56 ALA MB 1 57 ALA HA 1.800 . 4.800 3.932 3.875 3.984 . 0 0 "[ . 1 . 2]" 1
99 1 61 ASP HA 1 65 ILE MD 1.800 . 6.500 6.944 6.751 7.102 0.602 16 5 "[ * . * .+ -*]" 1
100 1 62 GLU HA 1 65 ILE MG 1.800 . 4.600 4.162 4.009 4.304 . 0 0 "[ . 1 . 2]" 1
101 1 64 GLN HA 1 65 ILE MG 1.800 . 4.300 3.650 3.533 3.746 . 0 0 "[ . 1 . 2]" 1
102 1 65 ILE MD 1 67 TYR HA 1.800 . 6.300 4.992 4.897 5.078 . 0 0 "[ . 1 . 2]" 1
103 1 69 LEU QD 1 94 ILE MG 1.800 . 4.800 3.843 3.273 4.321 . 0 0 "[ . 1 . 2]" 1
104 1 71 ASP HA 1 90 ILE MD 1.800 . 5.300 4.875 4.624 5.113 . 0 0 "[ . 1 . 2]" 1
105 1 71 ASP HA 1 90 ILE MG 1.800 . 4.800 4.816 4.791 4.833 0.033 7 0 "[ . 1 . 2]" 1
106 1 74 GLU HA 1 77 MET QG 1.800 . 3.800 3.609 3.317 3.746 . 0 0 "[ . 1 . 2]" 1
107 1 74 GLU QB 1 77 MET QG 1.800 . 5.800 4.401 4.062 4.572 . 0 0 "[ . 1 . 2]" 1
108 1 76 MET HA 1 90 ILE MD 1.800 . 4.300 3.246 3.098 3.421 . 0 0 "[ . 1 . 2]" 1
109 1 76 MET HA 1 90 ILE MG 1.800 . 5.800 4.909 4.614 5.116 . 0 0 "[ . 1 . 2]" 1
110 1 83 ASP HA 1 84 ALA HA 1.800 . 4.800 4.359 4.330 4.367 . 0 0 "[ . 1 . 2]" 1
111 1 84 ALA MB 1 88 VAL MG1 1.800 . 6.300 5.102 5.002 5.183 . 0 0 "[ . 1 . 2]" 1
112 1 84 ALA O 1 88 VAL N 3.000 3.000 3.000 2.951 2.929 2.967 0.071 2 0 "[ . 1 . 2]" 1
113 1 85 SER HA 1 87 ALA MB 1.800 . 6.300 5.216 5.160 5.303 . 0 0 "[ . 1 . 2]" 1
114 1 85 SER HA 1 88 VAL MG1 1.800 . 4.300 4.172 4.058 4.304 0.004 13 0 "[ . 1 . 2]" 1
115 1 85 SER O 1 89 ALA N 3.000 3.000 3.000 2.957 2.939 2.975 0.061 16 0 "[ . 1 . 2]" 1
116 1 86 CYS O 1 90 ILE N 3.000 3.000 3.000 2.993 2.981 3.003 0.019 19 0 "[ . 1 . 2]" 1
117 1 87 ALA HA 1 90 ILE MD 1.800 . 3.300 2.940 2.465 3.269 . 0 0 "[ . 1 . 2]" 1
118 1 87 ALA O 1 91 GLU N 3.000 3.000 3.000 2.965 2.950 2.976 0.050 2 0 "[ . 1 . 2]" 1
119 1 88 VAL HB 1 89 ALA MB 1.800 . 4.300 4.000 3.911 4.075 . 0 0 "[ . 1 . 2]" 1
120 1 88 VAL O 1 92 GLU N 3.000 3.000 3.000 2.930 2.916 2.940 0.084 11 0 "[ . 1 . 2]" 1
121 1 89 ALA MB 1 90 ILE HB 1.800 . 5.300 4.577 4.497 4.635 . 0 0 "[ . 1 . 2]" 1
122 1 89 ALA MB 1 93 ALA MB 1.800 . 5.300 4.158 4.100 4.265 . 0 0 "[ . 1 . 2]" 1
123 1 89 ALA O 1 93 ALA N 3.000 3.000 3.000 2.975 2.960 2.985 0.040 13 0 "[ . 1 . 2]" 1
124 1 90 ILE HA 1 93 ALA MB 1.800 . 3.300 2.573 2.476 2.707 . 0 0 "[ . 1 . 2]" 1
125 1 90 ILE HA 1 94 ILE MD 1.800 . 5.300 4.922 4.883 4.977 . 0 0 "[ . 1 . 2]" 1
126 1 90 ILE MG 1 93 ALA MB 1.800 . 4.300 3.566 3.423 3.672 . 0 0 "[ . 1 . 2]" 1
127 1 90 ILE O 1 94 ILE N 3.000 3.000 3.000 2.988 2.967 2.999 0.033 11 0 "[ . 1 . 2]" 1
128 1 91 GLU QG 1 94 ILE MD 1.800 . 3.800 2.753 2.428 3.081 . 0 0 "[ . 1 . 2]" 1
129 1 91 GLU O 1 95 GLN N 3.000 3.000 3.000 2.910 2.896 2.921 0.104 11 0 "[ . 1 . 2]" 1
130 1 92 GLU O 1 96 LEU N 3.000 3.000 3.000 2.914 2.908 2.919 0.092 19 0 "[ . 1 . 2]" 1
131 1 93 ALA O 1 97 TYR N 3.000 3.000 3.000 2.956 2.907 2.975 0.093 12 0 "[ . 1 . 2]" 1
132 1 94 ILE HB 1 98 GLU QG 1.800 . 5.800 4.406 2.892 5.746 . 0 0 "[ . 1 . 2]" 1
133 1 94 ILE O 1 98 GLU N 3.000 3.000 3.000 2.970 2.961 2.977 0.039 16 0 "[ . 1 . 2]" 1
stop_
save_
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