NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
369627 |
1bde   |
4192 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1bde
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 157
_Distance_constraint_stats_list.Viol_count 473
_Distance_constraint_stats_list.Viol_total 415.487
_Distance_constraint_stats_list.Viol_max 0.163
_Distance_constraint_stats_list.Viol_rms 0.0207
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0066
_Distance_constraint_stats_list.Viol_average_violations_only 0.0439
_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 3 GLY 0.335 0.108 3 0 "[ . 1 . 2]"
1 4 ASP 0.466 0.108 3 0 "[ . 1 . 2]"
1 5 THR 1.145 0.091 9 0 "[ . 1 . 2]"
1 6 TRP 0.499 0.061 18 0 "[ . 1 . 2]"
1 7 ALA 0.977 0.081 10 0 "[ . 1 . 2]"
1 8 GLY 0.798 0.091 9 0 "[ . 1 . 2]"
1 9 VAL 2.849 0.118 17 0 "[ . 1 . 2]"
1 10 GLU 0.021 0.014 4 0 "[ . 1 . 2]"
1 11 ALA 3.880 0.118 17 0 "[ . 1 . 2]"
1 12 ILE 2.864 0.087 12 0 "[ . 1 . 2]"
1 13 ILE 2.598 0.103 18 0 "[ . 1 . 2]"
1 14 ARG 1.797 0.065 3 0 "[ . 1 . 2]"
1 15 ILE 2.003 0.119 1 0 "[ . 1 . 2]"
1 16 LEU 0.571 0.056 19 0 "[ . 1 . 2]"
1 17 GLN 1.748 0.103 18 0 "[ . 1 . 2]"
1 18 GLN 1.427 0.129 19 0 "[ . 1 . 2]"
1 19 LEU 5.728 0.150 18 0 "[ . 1 . 2]"
1 20 LEU 2.495 0.129 19 0 "[ . 1 . 2]"
1 21 PHE 2.556 0.150 18 0 "[ . 1 . 2]"
1 22 ILE 0.297 0.045 11 0 "[ . 1 . 2]"
1 23 HIS 0.956 0.075 14 0 "[ . 1 . 2]"
1 24 PHE 0.398 0.039 1 0 "[ . 1 . 2]"
1 25 ARG 1.064 0.163 12 0 "[ . 1 . 2]"
1 26 ILE 0.524 0.075 14 0 "[ . 1 . 2]"
1 27 GLY 0.084 0.034 17 0 "[ . 1 . 2]"
1 28 CYS 0.408 0.163 12 0 "[ . 1 . 2]"
1 29 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
1 30 HIS 0.250 0.129 14 0 "[ . 1 . 2]"
1 31 SER 0.398 0.129 14 0 "[ . 1 . 2]"
1 32 ARG 0.148 0.086 11 0 "[ . 1 . 2]"
1 33 ILE 0.000 0.000 . 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 3 GLY H 1 4 ASP H 0.000 . 3.600 3.351 2.552 3.708 0.108 3 0 "[ . 1 . 2]" 1
2 1 4 ASP HA 1 7 ALA H 0.000 . 4.200 3.719 3.257 4.258 0.058 12 0 "[ . 1 . 2]" 1
3 1 4 ASP HA 1 8 GLY H 0.000 . 4.700 3.864 3.365 4.215 . 0 0 "[ . 1 . 2]" 1
4 1 5 THR H 1 6 TRP H 0.000 . 3.400 2.648 2.341 3.102 . 0 0 "[ . 1 . 2]" 1
5 1 5 THR H 1 6 TRP QB 0.000 . 5.900 4.687 4.221 5.202 . 0 0 "[ . 1 . 2]" 1
6 1 5 THR H 1 7 ALA H 0.000 . 3.800 3.839 3.797 3.881 0.081 10 0 "[ . 1 . 2]" 1
7 1 5 THR H 1 8 GLY H 0.000 . 4.500 4.505 4.401 4.591 0.091 9 0 "[ . 1 . 2]" 1
8 1 5 THR HA 1 8 GLY H 0.000 . 3.900 3.528 3.267 3.825 . 0 0 "[ . 1 . 2]" 1
9 1 6 TRP H 1 7 ALA H 0.000 . 3.400 2.629 2.379 2.925 . 0 0 "[ . 1 . 2]" 1
10 1 6 TRP H 1 8 GLY H 0.000 . 4.100 4.111 3.944 4.161 0.061 18 0 "[ . 1 . 2]" 1
11 1 6 TRP HA 1 7 ALA H 0.000 . 3.500 3.493 3.449 3.520 0.020 12 0 "[ . 1 . 2]" 1
12 1 6 TRP HA 1 9 VAL H 0.000 . 4.200 3.487 3.252 3.952 . 0 0 "[ . 1 . 2]" 1
13 1 6 TRP HA 1 10 GLU H 0.000 . 4.700 4.066 3.610 4.563 . 0 0 "[ . 1 . 2]" 1
14 1 6 TRP QB 1 8 GLY H 0.000 . 6.500 4.795 4.538 5.225 . 0 0 "[ . 1 . 2]" 1
15 1 6 TRP QB 1 9 VAL H 0.000 . 7.700 4.912 4.694 5.274 . 0 0 "[ . 1 . 2]" 1
16 1 6 TRP QB 1 10 GLU H 0.000 . 8.100 4.977 4.494 5.408 . 0 0 "[ . 1 . 2]" 1
17 1 7 ALA H 1 8 GLY H 0.000 . 3.500 2.710 2.496 2.831 . 0 0 "[ . 1 . 2]" 1
18 1 7 ALA H 1 10 GLU QB 0.000 . 6.200 5.032 4.808 5.230 . 0 0 "[ . 1 . 2]" 1
19 1 8 GLY H 1 9 VAL H 0.000 . 3.400 2.469 2.298 2.631 . 0 0 "[ . 1 . 2]" 1
20 1 8 GLY H 1 10 GLU QB 0.000 . 5.600 4.854 4.612 5.295 . 0 0 "[ . 1 . 2]" 1
21 1 9 VAL H 1 10 GLU H 0.000 . 3.400 2.330 2.206 2.491 . 0 0 "[ . 1 . 2]" 1
22 1 9 VAL H 1 11 ALA H 0.000 . 3.900 3.994 3.955 4.018 0.118 17 0 "[ . 1 . 2]" 1
23 1 9 VAL HA 1 10 GLU H 0.000 . 3.400 3.347 3.259 3.414 0.014 4 0 "[ . 1 . 2]" 1
24 1 9 VAL HA 1 12 ILE H 0.000 . 3.400 3.447 3.411 3.484 0.084 11 0 "[ . 1 . 2]" 1
25 1 9 VAL HA 1 12 ILE HB 0.000 . 4.200 2.398 2.010 3.383 . 0 0 "[ . 1 . 2]" 1
26 1 10 GLU H 1 11 ALA H 0.000 . 3.400 2.494 2.236 2.673 . 0 0 "[ . 1 . 2]" 1
27 1 10 GLU H 1 12 ILE H 0.000 . 4.000 3.715 3.464 4.007 0.007 17 0 "[ . 1 . 2]" 1
28 1 10 GLU H 1 12 ILE MG 0.000 . 6.200 5.060 4.269 5.165 . 0 0 "[ . 1 . 2]" 1
29 1 10 GLU HA 1 11 ALA H 0.000 . 3.600 3.525 3.465 3.564 . 0 0 "[ . 1 . 2]" 1
30 1 10 GLU QB 1 12 ILE H 0.000 . 6.600 4.618 4.356 4.992 . 0 0 "[ . 1 . 2]" 1
31 1 10 GLU QB 1 13 ILE H 0.000 . 5.400 4.815 4.643 4.944 . 0 0 "[ . 1 . 2]" 1
32 1 10 GLU QB 1 14 ARG H 0.000 . 6.700 5.546 5.268 5.808 . 0 0 "[ . 1 . 2]" 1
33 1 11 ALA H 1 12 ILE H 0.000 . 3.500 2.200 2.141 2.279 . 0 0 "[ . 1 . 2]" 1
34 1 11 ALA H 1 12 ILE HA 0.000 . 4.800 4.861 4.835 4.887 0.087 12 0 "[ . 1 . 2]" 1
35 1 11 ALA H 1 12 ILE HB 0.000 . 4.200 3.930 3.792 4.100 . 0 0 "[ . 1 . 2]" 1
36 1 11 ALA H 1 13 ILE H 0.000 . 3.700 3.718 3.511 3.796 0.096 18 0 "[ . 1 . 2]" 1
37 1 12 ILE H 1 12 ILE HB 0.000 . 3.900 2.075 1.922 2.156 . 0 0 "[ . 1 . 2]" 1
38 1 12 ILE H 1 12 ILE MD 0.000 . 5.200 3.807 2.483 4.297 . 0 0 "[ . 1 . 2]" 1
39 1 12 ILE H 1 12 ILE HG12 0.000 . 4.200 3.977 2.846 4.271 0.071 9 0 "[ . 1 . 2]" 1
40 1 12 ILE H 1 12 ILE QG 0.000 . 3.900 3.092 2.720 3.607 . 0 0 "[ . 1 . 2]" 1
41 1 12 ILE H 1 12 ILE HG13 0.000 . 4.200 3.345 2.770 4.214 0.014 17 0 "[ . 1 . 2]" 1
42 1 12 ILE H 1 13 ILE H 0.000 . 3.500 2.564 2.321 2.720 . 0 0 "[ . 1 . 2]" 1
43 1 12 ILE HA 1 12 ILE HG12 0.000 . 4.000 2.588 2.298 3.644 . 0 0 "[ . 1 . 2]" 1
44 1 12 ILE HA 1 12 ILE HG13 0.000 . 4.000 2.770 2.469 3.736 . 0 0 "[ . 1 . 2]" 1
45 1 12 ILE HA 1 14 ARG H 0.000 . 4.700 4.528 3.742 4.750 0.050 5 0 "[ . 1 . 2]" 1
46 1 12 ILE HA 1 15 ILE H 0.000 . 3.700 3.420 2.913 3.673 . 0 0 "[ . 1 . 2]" 1
47 1 12 ILE HA 1 16 LEU H 0.000 . 4.000 3.913 3.440 4.040 0.040 12 0 "[ . 1 . 2]" 1
48 1 12 ILE HA 1 16 LEU QB 0.000 . 5.900 4.665 4.148 5.139 . 0 0 "[ . 1 . 2]" 1
49 1 12 ILE MD 1 13 ILE H 0.000 . 6.200 4.863 4.353 5.163 . 0 0 "[ . 1 . 2]" 1
50 1 12 ILE QG 1 13 ILE H 0.000 . 5.500 4.494 4.266 4.821 . 0 0 "[ . 1 . 2]" 1
51 1 12 ILE QG 1 15 ILE H 0.000 . 7.600 5.276 4.862 5.894 . 0 0 "[ . 1 . 2]" 1
52 1 12 ILE HG12 1 13 ILE H 0.000 . 5.900 5.121 4.750 5.526 . 0 0 "[ . 1 . 2]" 1
53 1 12 ILE HG13 1 13 ILE H 0.000 . 5.900 4.997 4.630 5.518 . 0 0 "[ . 1 . 2]" 1
54 1 13 ILE H 1 15 ILE H 0.000 . 4.000 3.959 3.737 4.025 0.025 15 0 "[ . 1 . 2]" 1
55 1 13 ILE HA 1 14 ARG H 0.000 . 3.400 3.443 3.408 3.465 0.065 3 0 "[ . 1 . 2]" 1
56 1 13 ILE HA 1 17 GLN H 0.000 . 3.900 3.932 3.807 4.003 0.103 18 0 "[ . 1 . 2]" 1
57 1 14 ARG H 1 15 ILE H 0.000 . 3.400 2.536 2.079 2.741 . 0 0 "[ . 1 . 2]" 1
58 1 14 ARG H 1 16 LEU H 0.000 . 4.000 3.991 3.854 4.056 0.056 19 0 "[ . 1 . 2]" 1
59 1 14 ARG H 1 17 GLN QB 0.000 . 5.800 4.496 4.305 4.686 . 0 0 "[ . 1 . 2]" 1
60 1 14 ARG HA 1 15 ILE H 0.000 . 3.500 3.493 3.300 3.528 0.028 6 0 "[ . 1 . 2]" 1
61 1 14 ARG HA 1 17 GLN HB2 0.000 . 3.900 2.316 1.967 3.907 0.007 20 0 "[ . 1 . 2]" 1
62 1 14 ARG HA 1 17 GLN HB3 0.000 . 3.900 3.469 2.181 3.813 . 0 0 "[ . 1 . 2]" 1
63 1 14 ARG HA 1 17 GLN QE 0.000 . 6.300 2.713 1.884 3.492 . 0 0 "[ . 1 . 2]" 1
64 1 14 ARG HA 1 17 GLN QG 0.000 . 5.600 3.590 2.250 4.107 . 0 0 "[ . 1 . 2]" 1
65 1 14 ARG HA 1 18 GLN H 0.000 . 3.800 3.525 3.018 3.844 0.044 15 0 "[ . 1 . 2]" 1
66 1 15 ILE H 1 15 ILE MD 0.000 . 4.900 4.052 3.893 4.102 . 0 0 "[ . 1 . 2]" 1
67 1 15 ILE H 1 16 LEU H 0.000 . 3.400 2.384 2.171 2.533 . 0 0 "[ . 1 . 2]" 1
68 1 15 ILE H 1 16 LEU QB 0.000 . 5.100 4.285 4.169 4.485 . 0 0 "[ . 1 . 2]" 1
69 1 15 ILE H 1 17 GLN H 0.000 . 4.100 3.968 3.225 4.150 0.050 11 0 "[ . 1 . 2]" 1
70 1 15 ILE HA 1 18 GLN H 0.000 . 3.900 3.604 3.397 3.816 . 0 0 "[ . 1 . 2]" 1
71 1 15 ILE HA 1 18 GLN QB 0.000 . 4.700 3.138 2.643 3.925 . 0 0 "[ . 1 . 2]" 1
72 1 15 ILE HA 1 19 LEU H 0.000 . 3.700 3.776 3.744 3.819 0.119 1 0 "[ . 1 . 2]" 1
73 1 15 ILE MD 1 17 GLN QE 0.000 . 10.700 7.251 5.872 7.591 . 0 0 "[ . 1 . 2]" 1
74 1 16 LEU H 1 17 GLN H 0.000 . 3.400 2.388 2.302 2.462 . 0 0 "[ . 1 . 2]" 1
75 1 16 LEU H 1 17 GLN QB 0.000 . 4.800 4.021 4.004 4.047 . 0 0 "[ . 1 . 2]" 1
76 1 16 LEU H 1 17 GLN QG 0.000 . 5.700 4.415 4.096 5.119 . 0 0 "[ . 1 . 2]" 1
77 1 16 LEU HA 1 19 LEU H 0.000 . 3.700 3.285 3.020 3.451 . 0 0 "[ . 1 . 2]" 1
78 1 16 LEU HA 1 19 LEU HB2 0.000 . 3.900 3.320 2.183 3.717 . 0 0 "[ . 1 . 2]" 1
79 1 16 LEU HA 1 19 LEU HB3 0.000 . 3.900 2.474 2.036 3.908 0.008 18 0 "[ . 1 . 2]" 1
80 1 16 LEU QB 1 19 LEU H 0.000 . 5.400 4.746 4.547 4.887 . 0 0 "[ . 1 . 2]" 1
81 1 17 GLN H 1 17 GLN HB2 0.000 . 3.900 2.321 2.081 3.344 . 0 0 "[ . 1 . 2]" 1
82 1 17 GLN H 1 17 GLN HB3 0.000 . 3.900 3.350 1.999 3.559 . 0 0 "[ . 1 . 2]" 1
83 1 17 GLN H 1 17 GLN HG2 0.000 . 4.500 3.597 3.106 3.935 . 0 0 "[ . 1 . 2]" 1
84 1 17 GLN H 1 17 GLN QG 0.000 . 4.200 2.516 2.251 3.364 . 0 0 "[ . 1 . 2]" 1
85 1 17 GLN H 1 17 GLN HG3 0.000 . 4.500 2.685 2.276 4.384 . 0 0 "[ . 1 . 2]" 1
86 1 17 GLN H 1 18 GLN QB 0.000 . 5.700 4.886 4.727 4.962 . 0 0 "[ . 1 . 2]" 1
87 1 17 GLN HA 1 17 GLN HE22 0.000 . 6.400 5.808 4.266 6.460 0.060 20 0 "[ . 1 . 2]" 1
88 1 17 GLN HA 1 17 GLN QG 0.000 . 4.000 2.440 2.148 3.267 . 0 0 "[ . 1 . 2]" 1
89 1 17 GLN HA 1 20 LEU H 0.000 . 3.500 3.519 3.332 3.564 0.064 16 0 "[ . 1 . 2]" 1
90 1 17 GLN HA 1 20 LEU QB 0.000 . 4.700 2.913 2.406 3.152 . 0 0 "[ . 1 . 2]" 1
91 1 17 GLN QB 1 18 GLN QB 0.000 . 6.800 4.236 3.476 5.114 . 0 0 "[ . 1 . 2]" 1
92 1 17 GLN QB 1 19 LEU H 0.000 . 6.300 4.565 4.251 5.105 . 0 0 "[ . 1 . 2]" 1
93 1 17 GLN QB 1 20 LEU H 0.000 . 5.900 4.696 4.509 4.975 . 0 0 "[ . 1 . 2]" 1
94 1 18 GLN H 1 18 GLN HB2 0.000 . 3.900 2.710 2.424 3.629 . 0 0 "[ . 1 . 2]" 1
95 1 18 GLN H 1 18 GLN HB3 0.000 . 3.900 3.392 2.431 3.666 . 0 0 "[ . 1 . 2]" 1
96 1 18 GLN H 1 19 LEU H 0.000 . 3.400 2.468 2.394 2.707 . 0 0 "[ . 1 . 2]" 1
97 1 18 GLN H 1 20 LEU H 0.000 . 4.000 3.616 3.509 3.876 . 0 0 "[ . 1 . 2]" 1
98 1 18 GLN H 1 20 LEU QB 0.000 . 5.700 4.777 4.628 4.860 . 0 0 "[ . 1 . 2]" 1
99 1 18 GLN HA 1 20 LEU H 0.000 . 3.400 3.463 3.285 3.529 0.129 19 0 "[ . 1 . 2]" 1
100 1 18 GLN HA 1 21 PHE H 0.000 . 3.900 2.998 2.599 3.304 . 0 0 "[ . 1 . 2]" 1
101 1 18 GLN QB 1 19 LEU H 0.000 . 5.300 2.905 2.567 3.607 . 0 0 "[ . 1 . 2]" 1
102 1 19 LEU H 1 19 LEU HB2 0.000 . 3.900 2.629 2.187 2.869 . 0 0 "[ . 1 . 2]" 1
103 1 19 LEU H 1 19 LEU HB3 0.000 . 3.900 2.449 2.195 3.670 . 0 0 "[ . 1 . 2]" 1
104 1 19 LEU H 1 19 LEU HG 0.000 . 4.000 3.959 2.589 4.130 0.130 19 0 "[ . 1 . 2]" 1
105 1 19 LEU H 1 20 LEU H 0.000 . 3.500 2.398 2.201 2.542 . 0 0 "[ . 1 . 2]" 1
106 1 19 LEU H 1 21 PHE H 0.000 . 4.000 4.106 4.061 4.150 0.150 18 0 "[ . 1 . 2]" 1
107 1 19 LEU HA 1 22 ILE H 0.000 . 3.900 3.553 3.381 3.935 0.035 1 0 "[ . 1 . 2]" 1
108 1 19 LEU QB 1 20 LEU H 0.000 . 4.700 3.050 2.866 3.257 . 0 0 "[ . 1 . 2]" 1
109 1 19 LEU HG 1 20 LEU H 0.000 . 4.700 4.060 3.737 4.767 0.067 2 0 "[ . 1 . 2]" 1
110 1 20 LEU H 1 21 PHE H 0.000 . 3.900 2.347 2.108 2.601 . 0 0 "[ . 1 . 2]" 1
111 1 20 LEU HA 1 21 PHE H 0.000 . 3.600 3.458 3.402 3.562 . 0 0 "[ . 1 . 2]" 1
112 1 20 LEU HA 1 23 HIS H 0.000 . 3.600 3.560 3.305 3.660 0.060 4 0 "[ . 1 . 2]" 1
113 1 20 LEU HA 1 23 HIS HB2 0.000 . 3.700 3.618 3.225 3.713 0.013 6 0 "[ . 1 . 2]" 1
114 1 20 LEU HA 1 23 HIS HB3 0.000 . 3.700 3.523 3.281 3.716 0.016 10 0 "[ . 1 . 2]" 1
115 1 20 LEU QB 1 21 PHE HA 0.000 . 4.900 3.900 3.743 4.441 . 0 0 "[ . 1 . 2]" 1
116 1 21 PHE H 1 24 PHE QB 0.000 . 5.800 4.963 4.799 5.111 . 0 0 "[ . 1 . 2]" 1
117 1 21 PHE HA 1 23 HIS H 0.000 . 4.500 3.947 3.516 4.347 . 0 0 "[ . 1 . 2]" 1
118 1 21 PHE HA 1 24 PHE H 0.000 . 3.800 3.114 2.888 3.418 . 0 0 "[ . 1 . 2]" 1
119 1 21 PHE HA 1 24 PHE HB2 0.000 . 3.900 2.396 2.220 2.633 . 0 0 "[ . 1 . 2]" 1
120 1 21 PHE HA 1 24 PHE HB3 0.000 . 3.900 3.891 3.785 3.935 0.035 9 0 "[ . 1 . 2]" 1
121 1 21 PHE HA 1 25 ARG H 0.000 . 4.000 3.973 3.666 4.065 0.065 15 0 "[ . 1 . 2]" 1
122 1 22 ILE H 1 23 HIS H 0.000 . 3.400 2.742 2.592 2.879 . 0 0 "[ . 1 . 2]" 1
123 1 22 ILE H 1 23 HIS QB 0.000 . 5.000 4.491 4.353 4.558 . 0 0 "[ . 1 . 2]" 1
124 1 22 ILE H 1 24 PHE H 0.000 . 4.100 4.014 3.924 4.119 0.019 4 0 "[ . 1 . 2]" 1
125 1 22 ILE HA 1 23 HIS H 0.000 . 3.500 3.462 3.415 3.495 . 0 0 "[ . 1 . 2]" 1
126 1 22 ILE HA 1 24 PHE H 0.000 . 4.200 3.984 3.818 4.128 . 0 0 "[ . 1 . 2]" 1
127 1 22 ILE HA 1 25 ARG H 0.000 . 3.400 3.394 3.296 3.445 0.045 11 0 "[ . 1 . 2]" 1
128 1 23 HIS H 1 24 PHE H 0.000 . 3.400 2.373 2.167 2.589 . 0 0 "[ . 1 . 2]" 1
129 1 23 HIS H 1 24 PHE QB 0.000 . 5.700 4.364 3.971 4.712 . 0 0 "[ . 1 . 2]" 1
130 1 23 HIS H 1 25 ARG H 0.000 . 4.100 3.768 3.429 4.098 . 0 0 "[ . 1 . 2]" 1
131 1 23 HIS HA 1 24 PHE H 0.000 . 3.400 3.327 3.284 3.374 . 0 0 "[ . 1 . 2]" 1
132 1 23 HIS HA 1 26 ILE H 0.000 . 3.500 3.505 3.350 3.575 0.075 14 0 "[ . 1 . 2]" 1
133 1 23 HIS HA 1 27 GLY H 0.000 . 4.000 3.551 2.637 4.034 0.034 17 0 "[ . 1 . 2]" 1
134 1 23 HIS QB 1 24 PHE QB 0.000 . 7.900 4.419 4.251 4.608 . 0 0 "[ . 1 . 2]" 1
135 1 23 HIS QB 1 25 ARG H 0.000 . 5.600 4.604 4.383 4.957 . 0 0 "[ . 1 . 2]" 1
136 1 23 HIS HD1 1 25 ARG H 0.000 . 8.600 5.485 5.123 5.958 . 0 0 "[ . 1 . 2]" 1
137 1 24 PHE H 1 24 PHE HB2 0.000 . 3.900 2.435 2.246 2.591 . 0 0 "[ . 1 . 2]" 1
138 1 24 PHE H 1 24 PHE QB 0.000 . 3.550 2.396 2.222 2.536 . 0 0 "[ . 1 . 2]" 1
139 1 24 PHE H 1 24 PHE HB3 0.000 . 3.900 3.576 3.518 3.633 . 0 0 "[ . 1 . 2]" 1
140 1 24 PHE H 1 25 ARG H 0.000 . 3.400 2.080 1.910 2.324 . 0 0 "[ . 1 . 2]" 1
141 1 24 PHE HB2 1 25 ARG H 0.000 . 4.000 2.736 2.172 3.098 . 0 0 "[ . 1 . 2]" 1
142 1 24 PHE HB3 1 25 ARG H 0.000 . 4.000 3.846 3.423 4.039 0.039 1 0 "[ . 1 . 2]" 1
143 1 25 ARG HA 1 28 CYS H 0.000 . 4.200 3.949 3.451 4.238 0.038 19 0 "[ . 1 . 2]" 1
144 1 25 ARG HA 1 28 CYS HB2 0.000 . 4.200 3.716 2.584 4.363 0.163 12 0 "[ . 1 . 2]" 1
145 1 25 ARG HA 1 28 CYS HB3 0.000 . 4.200 3.548 2.735 4.226 0.026 4 0 "[ . 1 . 2]" 1
146 1 26 ILE H 1 27 GLY H 0.000 . 3.700 2.989 2.620 3.473 . 0 0 "[ . 1 . 2]" 1
147 1 28 CYS H 1 28 CYS HB2 0.000 . 4.100 2.461 2.122 3.640 . 0 0 "[ . 1 . 2]" 1
148 1 28 CYS H 1 28 CYS QB 0.000 . 3.800 2.278 2.083 2.619 . 0 0 "[ . 1 . 2]" 1
149 1 28 CYS H 1 28 CYS HB3 0.000 . 4.100 3.006 2.466 3.647 . 0 0 "[ . 1 . 2]" 1
150 1 28 CYS H 1 29 ARG H 0.000 . 4.500 2.487 1.864 2.886 . 0 0 "[ . 1 . 2]" 1
151 1 29 ARG QB 1 30 HIS QB 0.000 . 5.900 3.944 3.199 4.767 . 0 0 "[ . 1 . 2]" 1
152 1 29 ARG HD2 1 30 HIS HA 0.000 . 8.300 6.613 4.143 7.525 . 0 0 "[ . 1 . 2]" 1
153 1 29 ARG HD2 1 30 HIS QB 0.000 . 6.300 5.328 4.166 5.713 . 0 0 "[ . 1 . 2]" 1
154 1 30 HIS H 1 31 SER H 0.000 . 3.900 3.062 1.952 4.029 0.129 14 0 "[ . 1 . 2]" 1
155 1 31 SER H 1 32 ARG H 0.000 . 3.700 3.034 2.183 3.703 0.003 9 0 "[ . 1 . 2]" 1
156 1 31 SER HA 1 32 ARG H 0.000 . 3.400 2.798 2.213 3.486 0.086 11 0 "[ . 1 . 2]" 1
157 1 32 ARG HA 1 33 ILE H 0.000 . 3.400 2.574 2.238 3.319 . 0 0 "[ . 1 . 2]" 1
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