NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
613461 |
2ncw   |
26038 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2ncw
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 212
_Distance_constraint_stats_list.Viol_count 869
_Distance_constraint_stats_list.Viol_total 1190.825
_Distance_constraint_stats_list.Viol_max 0.278
_Distance_constraint_stats_list.Viol_rms 0.0410
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0140
_Distance_constraint_stats_list.Viol_average_violations_only 0.0685
_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 TRP 0.571 0.030 4 0 "[ . 1 . 2]"
1 2 TRP 2.937 0.144 7 0 "[ . 1 . 2]"
1 3 TRP 3.347 0.144 7 0 "[ . 1 . 2]"
1 4 LYS 2.438 0.141 7 0 "[ . 1 . 2]"
1 5 TYR 2.679 0.141 7 0 "[ . 1 . 2]"
1 6 GLU 2.357 0.208 4 0 "[ . 1 . 2]"
1 7 ILE 6.986 0.207 4 0 "[ . 1 . 2]"
1 8 THR 10.260 0.278 16 0 "[ . 1 . 2]"
1 9 THR 8.334 0.278 16 0 "[ . 1 . 2]"
1 10 ILE 26.046 0.246 15 0 "[ . 1 . 2]"
1 11 HIS 13.118 0.200 13 0 "[ . 1 . 2]"
1 12 ASN 10.445 0.246 15 0 "[ . 1 . 2]"
1 13 LEU 3.938 0.171 5 0 "[ . 1 . 2]"
1 14 PHE 7.188 0.200 13 0 "[ . 1 . 2]"
1 15 ARG 0.478 0.175 14 0 "[ . 1 . 2]"
1 16 LYS 0.065 0.054 14 0 "[ . 1 . 2]"
1 17 LEU 0.258 0.051 4 0 "[ . 1 . 2]"
1 18 THR 3.512 0.160 20 0 "[ . 1 . 2]"
1 19 HIS 0.985 0.066 18 0 "[ . 1 . 2]"
1 20 ARG 0.339 0.108 9 0 "[ . 1 . 2]"
1 21 LEU 1.762 0.160 20 0 "[ . 1 . 2]"
1 22 PHE 0.956 0.068 20 0 "[ . 1 . 2]"
1 23 ARG 0.387 0.055 8 0 "[ . 1 . 2]"
1 24 ARG 0.098 0.022 3 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 TRP H1 1 1 TRP QB . . 3.500 3.097 2.888 3.212 . 0 0 "[ . 1 . 2]" 1
2 1 1 TRP H1 1 2 TRP H . . 3.800 3.547 3.407 3.768 . 0 0 "[ . 1 . 2]" 1
3 1 1 TRP HA 1 2 TRP H . . 3.500 2.151 2.145 2.155 . 0 0 "[ . 1 . 2]" 1
4 1 1 TRP HA 1 4 LYS H . . 4.800 4.809 4.801 4.819 0.019 5 0 "[ . 1 . 2]" 1
5 1 1 TRP QB 1 2 TRP H . . 3.800 3.812 3.803 3.830 0.030 4 0 "[ . 1 . 2]" 1
6 1 1 TRP HD1 1 3 TRP HB3 . . 4.400 4.299 3.509 4.409 0.009 5 0 "[ . 1 . 2]" 1
7 1 1 TRP HD1 1 4 LYS QB . . 4.500 3.038 2.741 3.216 . 0 0 "[ . 1 . 2]" 1
8 1 1 TRP HD1 1 7 ILE MD . . 4.500 4.433 4.039 4.509 0.009 7 0 "[ . 1 . 2]" 1
9 1 1 TRP HZ2 1 3 TRP HB3 . . 4.900 4.899 4.875 4.905 0.005 5 0 "[ . 1 . 2]" 1
10 1 1 TRP HZ2 1 7 ILE MD . . 4.800 4.802 4.800 4.810 0.010 5 0 "[ . 1 . 2]" 1
11 1 2 TRP H 1 2 TRP QB . . 3.500 2.187 2.114 2.224 . 0 0 "[ . 1 . 2]" 1
12 1 2 TRP H 1 3 TRP H . . 3.800 2.272 2.168 2.499 . 0 0 "[ . 1 . 2]" 1
13 1 2 TRP HA 1 3 TRP H . . 3.500 3.468 3.432 3.507 0.007 4 0 "[ . 1 . 2]" 1
14 1 2 TRP HA 1 4 LYS H . . 4.500 3.435 3.359 3.556 . 0 0 "[ . 1 . 2]" 1
15 1 2 TRP QB 1 3 TRP H . . 3.800 3.343 3.295 3.404 . 0 0 "[ . 1 . 2]" 1
16 1 2 TRP HD1 1 3 TRP HA . . 5.000 4.936 4.905 4.963 . 0 0 "[ . 1 . 2]" 1
17 1 2 TRP HD1 1 3 TRP HD1 . . 5.000 5.005 5.004 5.007 0.007 2 0 "[ . 1 . 2]" 1
18 1 2 TRP HZ2 1 3 TRP HA . . 4.700 4.829 4.814 4.844 0.144 7 0 "[ . 1 . 2]" 1
19 1 3 TRP H 1 3 TRP QB . . 3.500 2.202 2.188 2.221 . 0 0 "[ . 1 . 2]" 1
20 1 3 TRP H 1 4 LYS H . . 3.800 2.809 2.720 2.907 . 0 0 "[ . 1 . 2]" 1
21 1 3 TRP HA 1 4 LYS H . . 3.500 3.005 2.925 3.071 . 0 0 "[ . 1 . 2]" 1
22 1 3 TRP QB 1 4 LYS H . . 3.800 3.710 3.647 3.779 . 0 0 "[ . 1 . 2]" 1
23 1 3 TRP HB3 1 6 GLU H . . 4.200 4.227 4.214 4.242 0.042 12 0 "[ . 1 . 2]" 1
24 1 3 TRP HD1 1 5 TYR QE . . 4.600 4.584 4.440 4.607 0.007 18 0 "[ . 1 . 2]" 1
25 1 4 LYS H 1 5 TYR H . . 3.000 2.669 2.611 2.713 . 0 0 "[ . 1 . 2]" 1
26 1 4 LYS HA 1 5 TYR H . . 3.300 3.413 3.371 3.441 0.141 7 0 "[ . 1 . 2]" 1
27 1 4 LYS HA 1 6 GLU H . . 4.800 3.743 3.632 4.060 . 0 0 "[ . 1 . 2]" 1
28 1 4 LYS HA 1 7 ILE H . . 3.800 3.158 3.022 3.289 . 0 0 "[ . 1 . 2]" 1
29 1 4 LYS QB 1 5 TYR H . . 4.000 3.056 2.968 3.163 . 0 0 "[ . 1 . 2]" 1
30 1 4 LYS HB3 1 5 TYR HD1 . . 4.500 4.099 4.027 4.211 . 0 0 "[ . 1 . 2]" 1
31 1 4 LYS HB3 1 5 TYR HE1 . . 4.900 4.657 4.459 4.844 . 0 0 "[ . 1 . 2]" 1
32 1 5 TYR H 1 5 TYR QB . . 3.500 2.608 2.585 2.622 . 0 0 "[ . 1 . 2]" 1
33 1 5 TYR H 1 6 GLU H . . 2.800 2.675 2.579 2.804 0.004 7 0 "[ . 1 . 2]" 1
34 1 5 TYR H 1 7 ILE H . . 4.200 3.965 3.899 4.094 . 0 0 "[ . 1 . 2]" 1
35 1 5 TYR HA 1 5 TYR QD . . 4.000 2.234 2.167 2.270 . 0 0 "[ . 1 . 2]" 1
36 1 5 TYR HA 1 5 TYR QE . . 4.500 4.506 4.456 4.527 0.027 12 0 "[ . 1 . 2]" 1
37 1 5 TYR HA 1 6 GLU H . . 3.500 3.486 3.466 3.534 0.034 7 0 "[ . 1 . 2]" 1
38 1 5 TYR QB 1 5 TYR QE . . 4.500 3.958 3.956 3.962 . 0 0 "[ . 1 . 2]" 1
39 1 5 TYR QB 1 6 GLU H . . 3.800 2.807 2.564 2.892 . 0 0 "[ . 1 . 2]" 1
40 1 6 GLU H 1 6 GLU HB2 . . 3.800 2.702 2.393 2.810 . 0 0 "[ . 1 . 2]" 1
41 1 6 GLU H 1 6 GLU HB3 . . 3.800 3.459 2.663 3.669 . 0 0 "[ . 1 . 2]" 1
42 1 6 GLU H 1 6 GLU QG . . 3.800 2.462 1.940 4.008 0.208 4 0 "[ . 1 . 2]" 1
43 1 6 GLU H 1 7 ILE H . . 4.000 2.388 2.288 2.538 . 0 0 "[ . 1 . 2]" 1
44 1 6 GLU HA 1 7 ILE H . . 3.500 3.318 3.227 3.503 0.003 2 0 "[ . 1 . 2]" 1
45 1 6 GLU HB2 1 7 ILE H . . 3.800 3.605 3.417 3.839 0.039 7 0 "[ . 1 . 2]" 1
46 1 6 GLU QG 1 7 ILE H . . 4.000 4.046 4.026 4.070 0.070 6 0 "[ . 1 . 2]" 1
47 1 7 ILE H 1 7 ILE HB . . 3.500 2.345 2.279 2.379 . 0 0 "[ . 1 . 2]" 1
48 1 7 ILE H 1 7 ILE HG12 . . 4.500 2.974 2.676 3.085 . 0 0 "[ . 1 . 2]" 1
49 1 7 ILE H 1 7 ILE MG . . 4.000 3.668 3.657 3.677 . 0 0 "[ . 1 . 2]" 1
50 1 7 ILE H 1 8 THR H . . 4.000 2.244 2.135 2.605 . 0 0 "[ . 1 . 2]" 1
51 1 7 ILE HA 1 8 THR H . . 3.500 3.521 3.509 3.527 0.027 6 0 "[ . 1 . 2]" 1
52 1 7 ILE HA 1 10 ILE H . . 3.400 3.559 3.518 3.607 0.207 4 0 "[ . 1 . 2]" 1
53 1 7 ILE HA 1 11 HIS H . . 4.200 4.070 4.021 4.096 . 0 0 "[ . 1 . 2]" 1
54 1 7 ILE HB 1 8 THR H . . 3.800 2.816 2.785 2.894 . 0 0 "[ . 1 . 2]" 1
55 1 7 ILE HG12 1 8 THR H . . 4.500 4.611 4.583 4.664 0.164 2 0 "[ . 1 . 2]" 1
56 1 7 ILE MG 1 8 THR H . . 4.500 3.160 3.132 3.198 . 0 0 "[ . 1 . 2]" 1
57 1 7 ILE MG 1 10 ILE H . . 4.200 4.015 3.961 4.070 . 0 0 "[ . 1 . 2]" 1
58 1 8 THR H 1 8 THR HB . . 3.500 3.245 2.411 3.598 0.098 7 0 "[ . 1 . 2]" 1
59 1 8 THR H 1 8 THR MG . . 3.800 2.023 1.873 2.425 . 0 0 "[ . 1 . 2]" 1
60 1 8 THR H 1 9 THR H . . 4.000 2.810 2.779 2.857 . 0 0 "[ . 1 . 2]" 1
61 1 8 THR HA 1 9 THR H . . 3.500 3.481 3.464 3.497 . 0 0 "[ . 1 . 2]" 1
62 1 8 THR HA 1 11 HIS QB . . 4.400 1.831 1.800 1.898 . 0 0 "[ . 1 . 2]" 1
63 1 8 THR HA 1 12 ASN H . . 4.500 4.264 4.136 4.405 . 0 0 "[ . 1 . 2]" 1
64 1 8 THR HB 1 9 THR H . . 3.800 4.021 3.988 4.078 0.278 16 0 "[ . 1 . 2]" 1
65 1 8 THR HB 1 11 HIS HD2 . . 4.300 4.389 4.348 4.447 0.147 9 0 "[ . 1 . 2]" 1
66 1 8 THR HB 1 12 ASN HD22 . . 5.000 4.521 3.884 5.027 0.027 4 0 "[ . 1 . 2]" 1
67 1 8 THR MG 1 9 THR H . . 4.000 3.299 2.081 3.805 . 0 0 "[ . 1 . 2]" 1
68 1 9 THR H 1 9 THR HB . . 3.500 2.881 2.199 3.617 0.117 5 0 "[ . 1 . 2]" 1
69 1 9 THR H 1 9 THR MG . . 3.800 2.103 1.859 3.600 . 0 0 "[ . 1 . 2]" 1
70 1 9 THR H 1 10 ILE H . . 4.000 2.896 2.832 3.018 . 0 0 "[ . 1 . 2]" 1
71 1 9 THR HA 1 10 ILE H . . 3.500 3.567 3.562 3.572 0.072 4 0 "[ . 1 . 2]" 1
72 1 9 THR HA 1 11 HIS H . . 4.400 4.498 4.427 4.554 0.154 1 0 "[ . 1 . 2]" 1
73 1 9 THR HA 1 12 ASN QB . . 4.400 4.279 4.045 4.445 0.045 13 0 "[ . 1 . 2]" 1
74 1 9 THR HB 1 10 ILE H . . 4.200 3.616 2.606 3.908 . 0 0 "[ . 1 . 2]" 1
75 1 9 THR MG 1 10 ILE H . . 4.200 2.226 1.775 3.739 . 0 0 "[ . 1 . 2]" 1
76 1 10 ILE H 1 10 ILE HB . . 3.500 3.672 3.633 3.702 0.202 1 0 "[ . 1 . 2]" 1
77 1 10 ILE H 1 10 ILE HG12 . . 4.600 3.170 3.133 3.246 . 0 0 "[ . 1 . 2]" 1
78 1 10 ILE H 1 10 ILE MG . . 4.000 2.024 1.905 2.127 . 0 0 "[ . 1 . 2]" 1
79 1 10 ILE H 1 11 HIS H . . 2.800 2.261 2.161 2.408 . 0 0 "[ . 1 . 2]" 1
80 1 10 ILE H 1 12 ASN H . . 4.200 4.092 4.029 4.188 . 0 0 "[ . 1 . 2]" 1
81 1 10 ILE HA 1 11 HIS H . . 3.500 3.446 3.440 3.457 . 0 0 "[ . 1 . 2]" 1
82 1 10 ILE HA 1 13 LEU H . . 3.400 3.425 3.401 3.449 0.049 13 0 "[ . 1 . 2]" 1
83 1 10 ILE HA 1 13 LEU QB . . 4.400 3.976 3.303 4.417 0.017 6 0 "[ . 1 . 2]" 1
84 1 10 ILE HA 1 14 PHE H . . 4.200 4.266 4.239 4.274 0.074 6 0 "[ . 1 . 2]" 1
85 1 10 ILE HB 1 11 HIS H . . 4.000 4.159 4.137 4.169 0.169 13 0 "[ . 1 . 2]" 1
86 1 10 ILE HB 1 12 ASN H . . 4.900 5.061 5.056 5.081 0.181 16 0 "[ . 1 . 2]" 1
87 1 10 ILE MD 1 12 ASN H . . 4.500 4.719 4.664 4.746 0.246 15 0 "[ . 1 . 2]" 1
88 1 10 ILE MD 1 14 PHE QD . . 4.000 3.677 3.666 3.683 . 0 0 "[ . 1 . 2]" 1
89 1 10 ILE MD 1 14 PHE QE . . 4.000 4.019 4.007 4.043 0.043 4 0 "[ . 1 . 2]" 1
90 1 10 ILE HG12 1 11 HIS H . . 5.000 2.521 2.484 2.565 . 0 0 "[ . 1 . 2]" 1
91 1 10 ILE HG12 1 13 LEU H . . 4.400 4.545 4.517 4.571 0.171 5 0 "[ . 1 . 2]" 1
92 1 10 ILE HG12 1 14 PHE QD . . 4.000 2.316 2.281 2.344 . 0 0 "[ . 1 . 2]" 1
93 1 10 ILE HG12 1 14 PHE QE . . 3.800 3.908 3.885 3.923 0.123 6 0 "[ . 1 . 2]" 1
94 1 10 ILE MG 1 11 HIS H . . 4.800 3.752 3.690 3.769 . 0 0 "[ . 1 . 2]" 1
95 1 10 ILE MG 1 14 PHE QD . . 3.800 3.561 3.554 3.576 . 0 0 "[ . 1 . 2]" 1
96 1 10 ILE MG 1 14 PHE QE . . 3.800 3.308 3.241 3.355 . 0 0 "[ . 1 . 2]" 1
97 1 11 HIS H 1 11 HIS HB2 . . 3.500 2.463 2.439 2.509 . 0 0 "[ . 1 . 2]" 1
98 1 11 HIS H 1 11 HIS HB3 . . 3.500 2.600 2.552 2.624 . 0 0 "[ . 1 . 2]" 1
99 1 11 HIS H 1 12 ASN H . . 2.800 2.715 2.708 2.727 . 0 0 "[ . 1 . 2]" 1
100 1 11 HIS H 1 13 LEU H . . 4.200 4.217 4.202 4.229 0.029 5 0 "[ . 1 . 2]" 1
101 1 11 HIS HA 1 12 ASN H . . 3.500 3.425 3.418 3.431 . 0 0 "[ . 1 . 2]" 1
102 1 11 HIS HA 1 14 PHE H . . 3.400 3.007 2.987 3.037 . 0 0 "[ . 1 . 2]" 1
103 1 11 HIS HA 1 15 ARG H . . 4.200 3.664 3.455 4.190 . 0 0 "[ . 1 . 2]" 1
104 1 11 HIS HB2 1 12 ASN H . . 4.000 4.129 4.108 4.166 0.166 16 0 "[ . 1 . 2]" 1
105 1 11 HIS HB2 1 14 PHE H . . 5.200 5.364 5.340 5.400 0.200 13 0 "[ . 1 . 2]" 1
106 1 11 HIS HB3 1 12 ASN H . . 3.800 3.114 3.095 3.134 . 0 0 "[ . 1 . 2]" 1
107 1 12 ASN H 1 12 ASN QB . . 3.500 2.135 2.084 2.198 . 0 0 "[ . 1 . 2]" 1
108 1 12 ASN H 1 13 LEU H . . 3.000 2.458 2.438 2.476 . 0 0 "[ . 1 . 2]" 1
109 1 12 ASN H 1 14 PHE H . . 4.200 3.691 3.648 3.750 . 0 0 "[ . 1 . 2]" 1
110 1 12 ASN HA 1 13 LEU H . . 3.500 3.410 3.396 3.419 . 0 0 "[ . 1 . 2]" 1
111 1 12 ASN HA 1 15 ARG QB . . 4.400 4.147 3.801 4.364 . 0 0 "[ . 1 . 2]" 1
112 1 12 ASN QB 1 13 LEU H . . 3.800 3.111 3.093 3.131 . 0 0 "[ . 1 . 2]" 1
113 1 13 LEU H 1 13 LEU QB . . 3.500 2.735 2.363 3.102 . 0 0 "[ . 1 . 2]" 1
114 1 13 LEU H 1 13 LEU QD . . 3.800 2.995 2.638 3.860 0.060 14 0 "[ . 1 . 2]" 1
115 1 13 LEU H 1 13 LEU HG . . 4.300 2.765 1.950 4.303 0.003 13 0 "[ . 1 . 2]" 1
116 1 13 LEU H 1 14 PHE H . . 3.800 1.857 1.848 1.871 . 0 0 "[ . 1 . 2]" 1
117 1 13 LEU H 1 15 ARG H . . 4.200 3.573 3.487 3.622 . 0 0 "[ . 1 . 2]" 1
118 1 13 LEU HA 1 14 PHE H . . 3.500 3.422 3.396 3.453 . 0 0 "[ . 1 . 2]" 1
119 1 13 LEU QB 1 14 PHE H . . 3.800 3.553 3.063 3.661 . 0 0 "[ . 1 . 2]" 1
120 1 13 LEU QD 1 14 PHE H . . 4.500 3.352 2.543 4.034 . 0 0 "[ . 1 . 2]" 1
121 1 13 LEU QD 1 14 PHE QD . . 4.500 3.145 1.965 4.369 . 0 0 "[ . 1 . 2]" 1
122 1 13 LEU QD 1 14 PHE QE . . 4.800 3.695 3.175 4.809 0.009 2 0 "[ . 1 . 2]" 1
123 1 13 LEU HG 1 14 PHE H . . 4.500 2.699 2.394 3.903 . 0 0 "[ . 1 . 2]" 1
124 1 13 LEU HG 1 14 PHE QD . . 4.800 3.239 2.835 4.827 0.027 13 0 "[ . 1 . 2]" 1
125 1 14 PHE H 1 14 PHE QB . . 3.500 2.088 2.077 2.097 . 0 0 "[ . 1 . 2]" 1
126 1 14 PHE H 1 15 ARG H . . 3.000 2.439 2.417 2.511 . 0 0 "[ . 1 . 2]" 1
127 1 14 PHE HA 1 14 PHE QD . . 4.000 2.931 2.908 2.956 . 0 0 "[ . 1 . 2]" 1
128 1 14 PHE HA 1 15 ARG H . . 3.500 3.447 3.324 3.484 . 0 0 "[ . 1 . 2]" 1
129 1 14 PHE HA 1 17 LEU QB . . 4.400 3.292 2.831 4.355 . 0 0 "[ . 1 . 2]" 1
130 1 14 PHE QB 1 14 PHE QE . . 4.200 3.923 3.922 3.923 . 0 0 "[ . 1 . 2]" 1
131 1 14 PHE QB 1 15 ARG H . . 3.800 3.024 2.918 3.303 . 0 0 "[ . 1 . 2]" 1
132 1 15 ARG H 1 15 ARG QB . . 3.500 2.449 2.222 2.580 . 0 0 "[ . 1 . 2]" 1
133 1 15 ARG H 1 15 ARG QD . . 4.100 3.758 2.943 4.234 0.134 14 0 "[ . 1 . 2]" 1
134 1 15 ARG H 1 15 ARG QG . . 3.800 2.330 2.118 3.975 0.175 14 0 "[ . 1 . 2]" 1
135 1 15 ARG H 1 16 LYS H . . 3.200 2.693 2.404 2.797 . 0 0 "[ . 1 . 2]" 1
136 1 15 ARG H 1 17 LEU H . . 4.200 4.179 3.966 4.223 0.023 20 0 "[ . 1 . 2]" 1
137 1 15 ARG HA 1 16 LYS H . . 3.500 3.474 3.444 3.554 0.054 14 0 "[ . 1 . 2]" 1
138 1 15 ARG QB 1 16 LYS H . . 3.800 3.514 2.508 3.628 . 0 0 "[ . 1 . 2]" 1
139 1 15 ARG QB 1 18 THR H . . 4.800 4.700 4.350 4.840 0.040 20 0 "[ . 1 . 2]" 1
140 1 15 ARG QD 1 16 LYS H . . 4.200 3.467 2.603 4.205 0.005 14 0 "[ . 1 . 2]" 1
141 1 15 ARG QG 1 16 LYS H . . 4.000 2.244 2.051 3.168 . 0 0 "[ . 1 . 2]" 1
142 1 16 LYS H 1 16 LYS QB . . 3.500 2.341 2.231 2.489 . 0 0 "[ . 1 . 2]" 1
143 1 16 LYS H 1 16 LYS QD . . 4.500 3.986 2.955 4.426 . 0 0 "[ . 1 . 2]" 1
144 1 16 LYS H 1 16 LYS QG . . 4.200 3.011 2.193 4.037 . 0 0 "[ . 1 . 2]" 1
145 1 16 LYS H 1 17 LEU H . . 3.800 2.564 2.455 2.699 . 0 0 "[ . 1 . 2]" 1
146 1 16 LYS HA 1 17 LEU H . . 3.500 3.445 3.262 3.472 . 0 0 "[ . 1 . 2]" 1
147 1 16 LYS QB 1 17 LEU H . . 3.900 3.273 2.857 3.858 . 0 0 "[ . 1 . 2]" 1
148 1 16 LYS QD 1 17 LEU H . . 4.500 3.826 3.062 4.503 0.003 4 0 "[ . 1 . 2]" 1
149 1 16 LYS QG 1 17 LEU H . . 4.200 3.244 2.158 4.198 . 0 0 "[ . 1 . 2]" 1
150 1 17 LEU H 1 17 LEU QB . . 3.500 2.329 2.249 2.546 . 0 0 "[ . 1 . 2]" 1
151 1 17 LEU H 1 17 LEU QD . . 3.800 3.669 3.115 3.797 . 0 0 "[ . 1 . 2]" 1
152 1 17 LEU H 1 17 LEU HG . . 4.500 4.192 2.359 4.509 0.009 20 0 "[ . 1 . 2]" 1
153 1 17 LEU H 1 18 THR H . . 3.200 2.254 1.876 2.392 . 0 0 "[ . 1 . 2]" 1
154 1 17 LEU H 1 19 HIS H . . 4.200 4.024 3.591 4.233 0.033 20 0 "[ . 1 . 2]" 1
155 1 17 LEU HA 1 18 THR H . . 3.500 3.502 3.485 3.550 0.050 20 0 "[ . 1 . 2]" 1
156 1 17 LEU HA 1 20 ARG H . . 4.500 3.539 3.398 3.830 . 0 0 "[ . 1 . 2]" 1
157 1 17 LEU HA 1 21 LEU H . . 4.500 4.452 4.287 4.551 0.051 4 0 "[ . 1 . 2]" 1
158 1 17 LEU QB 1 18 THR H . . 3.800 2.751 2.443 3.486 . 0 0 "[ . 1 . 2]" 1
159 1 17 LEU QD 1 18 THR H . . 4.500 3.784 2.869 4.195 . 0 0 "[ . 1 . 2]" 1
160 1 17 LEU HG 1 18 THR H . . 4.500 4.088 2.091 4.501 0.001 1 0 "[ . 1 . 2]" 1
161 1 18 THR H 1 18 THR HB . . 3.500 3.600 3.339 3.619 0.119 13 0 "[ . 1 . 2]" 1
162 1 18 THR H 1 18 THR MG . . 3.800 2.034 1.914 3.284 . 0 0 "[ . 1 . 2]" 1
163 1 18 THR H 1 19 HIS H . . 3.200 2.745 2.611 3.212 0.012 20 0 "[ . 1 . 2]" 1
164 1 18 THR HA 1 19 HIS H . . 3.500 3.524 3.505 3.553 0.053 20 0 "[ . 1 . 2]" 1
165 1 18 THR HA 1 22 PHE H . . 4.200 3.113 1.940 3.815 . 0 0 "[ . 1 . 2]" 1
166 1 18 THR HB 1 19 HIS H . . 3.800 3.730 2.024 3.866 0.066 18 0 "[ . 1 . 2]" 1
167 1 18 THR HB 1 21 LEU H . . 4.800 4.811 4.699 4.960 0.160 20 0 "[ . 1 . 2]" 1
168 1 18 THR HB 1 22 PHE QD . . 4.700 2.404 2.021 4.461 . 0 0 "[ . 1 . 2]" 1
169 1 18 THR MG 1 19 HIS H . . 4.200 3.807 3.639 3.882 . 0 0 "[ . 1 . 2]" 1
170 1 18 THR MG 1 22 PHE QD . . 4.700 3.185 2.038 3.896 . 0 0 "[ . 1 . 2]" 1
171 1 18 THR MG 1 22 PHE QE . . 4.700 2.737 2.123 3.635 . 0 0 "[ . 1 . 2]" 1
172 1 19 HIS H 1 19 HIS HB2 . . 3.800 2.255 2.069 3.587 . 0 0 "[ . 1 . 2]" 1
173 1 19 HIS H 1 19 HIS HB3 . . 3.500 3.032 2.440 3.463 . 0 0 "[ . 1 . 2]" 1
174 1 19 HIS H 1 20 ARG H . . 3.800 2.672 2.607 2.783 . 0 0 "[ . 1 . 2]" 1
175 1 19 HIS HA 1 20 ARG H . . 3.500 3.450 3.372 3.521 0.021 20 0 "[ . 1 . 2]" 1
176 1 19 HIS HA 1 23 ARG H . . 4.400 3.998 3.388 4.356 . 0 0 "[ . 1 . 2]" 1
177 1 19 HIS HB2 1 20 ARG H . . 4.200 3.679 3.195 4.246 0.046 4 0 "[ . 1 . 2]" 1
178 1 19 HIS HB3 1 20 ARG H . . 4.500 3.238 2.752 4.162 . 0 0 "[ . 1 . 2]" 1
179 1 20 ARG H 1 20 ARG QB . . 3.500 2.596 2.116 3.019 . 0 0 "[ . 1 . 2]" 1
180 1 20 ARG H 1 20 ARG QD . . 4.000 3.604 2.995 4.012 0.012 18 0 "[ . 1 . 2]" 1
181 1 20 ARG H 1 20 ARG QG . . 4.000 2.629 1.910 4.108 0.108 9 0 "[ . 1 . 2]" 1
182 1 20 ARG H 1 21 LEU H . . 3.800 2.063 1.893 2.590 . 0 0 "[ . 1 . 2]" 1
183 1 20 ARG HA 1 21 LEU H . . 3.500 3.403 3.278 3.468 . 0 0 "[ . 1 . 2]" 1
184 1 20 ARG QB 1 21 LEU H . . 4.500 3.250 2.882 3.811 . 0 0 "[ . 1 . 2]" 1
185 1 20 ARG QD 1 21 LEU H . . 4.800 4.490 3.289 4.834 0.034 20 0 "[ . 1 . 2]" 1
186 1 20 ARG QG 1 21 LEU H . . 4.500 3.745 2.246 4.524 0.024 20 0 "[ . 1 . 2]" 1
187 1 21 LEU H 1 21 LEU QB . . 3.500 2.204 2.050 2.396 . 0 0 "[ . 1 . 2]" 1
188 1 21 LEU H 1 21 LEU QD . . 3.800 3.509 2.494 3.792 . 0 0 "[ . 1 . 2]" 1
189 1 21 LEU H 1 21 LEU HG . . 4.000 3.687 2.414 4.059 0.059 9 0 "[ . 1 . 2]" 1
190 1 21 LEU H 1 22 PHE H . . 3.800 2.542 2.164 3.073 . 0 0 "[ . 1 . 2]" 1
191 1 21 LEU HA 1 22 PHE H . . 3.500 3.530 3.454 3.568 0.068 20 0 "[ . 1 . 2]" 1
192 1 21 LEU QB 1 22 PHE H . . 3.800 2.467 1.920 3.046 . 0 0 "[ . 1 . 2]" 1
193 1 21 LEU QD 1 22 PHE H . . 4.500 3.697 3.250 4.122 . 0 0 "[ . 1 . 2]" 1
194 1 21 LEU HG 1 22 PHE H . . 4.500 3.939 3.246 4.544 0.044 15 0 "[ . 1 . 2]" 1
195 1 22 PHE H 1 22 PHE QB . . 3.500 2.320 2.141 2.782 . 0 0 "[ . 1 . 2]" 1
196 1 22 PHE H 1 23 ARG H . . 3.800 2.484 1.883 2.982 . 0 0 "[ . 1 . 2]" 1
197 1 22 PHE H 1 24 ARG H . . 4.200 3.910 3.185 4.204 0.004 14 0 "[ . 1 . 2]" 1
198 1 22 PHE HA 1 22 PHE QD . . 4.000 2.973 2.585 3.704 . 0 0 "[ . 1 . 2]" 1
199 1 22 PHE HA 1 23 ARG H . . 3.500 3.493 3.462 3.555 0.055 8 0 "[ . 1 . 2]" 1
200 1 22 PHE QB 1 22 PHE QE . . 4.200 3.924 3.922 3.939 . 0 0 "[ . 1 . 2]" 1
201 1 22 PHE QB 1 23 ARG H . . 3.800 2.874 2.097 3.511 . 0 0 "[ . 1 . 2]" 1
202 1 23 ARG H 1 23 ARG QB . . 3.500 2.351 2.047 2.766 . 0 0 "[ . 1 . 2]" 1
203 1 23 ARG H 1 23 ARG QD . . 4.000 3.568 2.606 4.007 0.007 14 0 "[ . 1 . 2]" 1
204 1 23 ARG H 1 23 ARG QG . . 4.000 3.177 1.946 4.044 0.044 18 0 "[ . 1 . 2]" 1
205 1 23 ARG H 1 24 ARG H . . 3.200 2.508 2.120 3.203 0.003 8 0 "[ . 1 . 2]" 1
206 1 23 ARG HA 1 24 ARG H . . 3.500 3.375 2.738 3.516 0.016 4 0 "[ . 1 . 2]" 1
207 1 23 ARG QB 1 24 ARG H . . 4.500 3.073 2.739 4.034 . 0 0 "[ . 1 . 2]" 1
208 1 23 ARG QD 1 24 ARG H . . 4.800 4.596 3.264 4.818 0.018 4 0 "[ . 1 . 2]" 1
209 1 23 ARG QG 1 24 ARG H . . 4.500 4.087 2.268 4.500 0.000 11 0 "[ . 1 . 2]" 1
210 1 24 ARG H 1 24 ARG QB . . 3.500 2.692 2.084 3.401 . 0 0 "[ . 1 . 2]" 1
211 1 24 ARG H 1 24 ARG QD . . 4.000 3.668 2.947 4.004 0.004 3 0 "[ . 1 . 2]" 1
212 1 24 ARG H 1 24 ARG QG . . 4.000 3.211 2.057 4.022 0.022 3 0 "[ . 1 . 2]" 1
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