NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | in_recoord | in_dress | stage | program | type | subtype | subsubtype |
|
|
373355 |
1dsk   |
cing | recoord | dress | 4-filtered-FRED | Wattos | check | violation | distance |
data_1dsk
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 256
_Distance_constraint_stats_list.Viol_count 871
_Distance_constraint_stats_list.Viol_total 725.820
_Distance_constraint_stats_list.Viol_max 0.192
_Distance_constraint_stats_list.Viol_rms 0.0206
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0071
_Distance_constraint_stats_list.Viol_average_violations_only 0.0417
_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 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 2 ILE 1.865 0.095 4 0 "[ . 1 . 2]"
1 3 ILE 4.616 0.095 4 0 "[ . 1 . 2]"
1 4 ARG 3.886 0.123 2 0 "[ . 1 . 2]"
1 5 ILE 2.116 0.192 4 0 "[ . 1 . 2]"
1 6 LEU 1.553 0.066 18 0 "[ . 1 . 2]"
1 7 GLN 3.009 0.123 2 0 "[ . 1 . 2]"
1 8 GLN 4.213 0.125 17 0 "[ . 1 . 2]"
1 9 LEU 1.740 0.085 15 0 "[ . 1 . 2]"
1 10 LEU 3.209 0.125 17 0 "[ . 1 . 2]"
1 11 PHE 3.917 0.122 4 0 "[ . 1 . 2]"
1 12 ILE 4.044 0.180 1 0 "[ . 1 . 2]"
1 13 HIS 3.115 0.105 19 0 "[ . 1 . 2]"
1 14 PHE 2.812 0.135 4 0 "[ . 1 . 2]"
1 15 ARG 2.810 0.135 4 0 "[ . 1 . 2]"
1 16 ILE 0.149 0.038 17 0 "[ . 1 . 2]"
1 17 GLY 0.343 0.060 19 0 "[ . 1 . 2]"
1 18 CYS 2.237 0.161 17 0 "[ . 1 . 2]"
1 19 ARG 4.375 0.161 17 0 "[ . 1 . 2]"
1 20 HIS 1.902 0.074 15 0 "[ . 1 . 2]"
1 21 SER 2.546 0.166 12 0 "[ . 1 . 2]"
1 22 ARG 1.250 0.102 6 0 "[ . 1 . 2]"
1 23 ILE 1.492 0.102 6 0 "[ . 1 . 2]"
1 24 GLY 1.737 0.088 6 0 "[ . 1 . 2]"
1 25 VAL 1.255 0.084 2 0 "[ . 1 . 2]"
1 26 THR 0.881 0.082 4 0 "[ . 1 . 2]"
1 27 ARG 0.586 0.082 4 0 "[ . 1 . 2]"
1 28 GLN 0.047 0.037 12 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 ALA HA 1 2 ILE H 0.000 . 3.000 2.713 2.197 2.980 . 0 0 "[ . 1 . 2]" 1
2 1 1 ALA MB 1 2 ILE HA 0.000 . 5.500 4.423 4.259 4.580 . 0 0 "[ . 1 . 2]" 1
3 1 2 ILE H 1 2 ILE HB 0.000 . 3.600 2.555 2.371 2.782 . 0 0 "[ . 1 . 2]" 1
4 1 2 ILE H 1 2 ILE HG12 0.000 . 4.700 3.486 1.911 4.704 0.004 9 0 "[ . 1 . 2]" 1
5 1 2 ILE H 1 2 ILE HG13 0.000 . 4.700 3.897 3.430 4.574 . 0 0 "[ . 1 . 2]" 1
6 1 2 ILE H 1 3 ILE H 0.000 . 3.600 2.875 2.714 3.061 . 0 0 "[ . 1 . 2]" 1
7 1 2 ILE HA 1 2 ILE MD 0.000 . 3.900 2.476 2.066 3.268 . 0 0 "[ . 1 . 2]" 1
8 1 2 ILE HA 1 2 ILE HG12 0.000 . 3.800 3.583 3.278 3.814 0.014 6 0 "[ . 1 . 2]" 1
9 1 2 ILE HA 1 2 ILE HG13 0.000 . 3.800 3.088 2.250 3.818 0.018 7 0 "[ . 1 . 2]" 1
10 1 2 ILE HA 1 3 ILE HA 0.000 . 4.500 4.578 4.550 4.595 0.095 4 0 "[ . 1 . 2]" 1
11 1 2 ILE HA 1 5 ILE H 0.000 . 3.400 3.279 3.054 3.421 0.021 8 0 "[ . 1 . 2]" 1
12 1 2 ILE HA 1 5 ILE HB 0.000 . 3.500 2.402 2.075 2.701 . 0 0 "[ . 1 . 2]" 1
13 1 2 ILE HA 1 6 LEU H 0.000 . 3.500 3.437 3.192 3.527 0.027 2 0 "[ . 1 . 2]" 1
14 1 3 ILE H 1 3 ILE HA 0.000 . 2.900 2.799 2.766 2.841 . 0 0 "[ . 1 . 2]" 1
15 1 3 ILE H 1 3 ILE HB 0.000 . 3.400 3.454 3.435 3.471 0.071 9 0 "[ . 1 . 2]" 1
16 1 3 ILE H 1 3 ILE MD 0.000 . 4.100 1.881 1.655 2.539 . 0 0 "[ . 1 . 2]" 1
17 1 3 ILE H 1 3 ILE HG12 0.000 . 3.600 2.412 2.022 3.385 . 0 0 "[ . 1 . 2]" 1
18 1 3 ILE H 1 3 ILE QG 0.000 . 3.290 2.029 1.844 2.162 . 0 0 "[ . 1 . 2]" 1
19 1 3 ILE H 1 3 ILE HG13 0.000 . 3.600 2.983 1.853 3.401 . 0 0 "[ . 1 . 2]" 1
20 1 3 ILE H 1 3 ILE MG 0.000 . 3.900 2.856 2.280 3.109 . 0 0 "[ . 1 . 2]" 1
21 1 3 ILE HA 1 3 ILE MD 0.000 . 4.200 3.411 3.354 3.452 . 0 0 "[ . 1 . 2]" 1
22 1 3 ILE HA 1 3 ILE HG12 0.000 . 4.200 3.852 3.680 4.258 0.058 6 0 "[ . 1 . 2]" 1
23 1 3 ILE HA 1 3 ILE HG13 0.000 . 4.200 4.141 3.773 4.259 0.059 3 0 "[ . 1 . 2]" 1
24 1 3 ILE HA 1 6 LEU H 0.000 . 4.300 4.345 4.323 4.366 0.066 18 0 "[ . 1 . 2]" 1
25 1 3 ILE HA 1 7 GLN H 0.000 . 4.700 4.490 4.299 4.651 . 0 0 "[ . 1 . 2]" 1
26 1 4 ARG H 1 4 ARG HA 0.000 . 2.900 2.936 2.916 2.964 0.064 12 0 "[ . 1 . 2]" 1
27 1 4 ARG H 1 4 ARG QB 0.000 . 3.720 2.618 2.480 2.703 . 0 0 "[ . 1 . 2]" 1
28 1 4 ARG H 1 5 ILE H 0.000 . 2.900 1.844 1.738 1.953 . 0 0 "[ . 1 . 2]" 1
29 1 4 ARG HA 1 4 ARG QD 0.000 . 5.100 3.264 2.060 4.306 . 0 0 "[ . 1 . 2]" 1
30 1 4 ARG HA 1 5 ILE HA 0.000 . 4.600 4.669 4.635 4.698 0.098 12 0 "[ . 1 . 2]" 1
31 1 4 ARG HA 1 7 GLN H 0.000 . 3.300 3.383 3.347 3.423 0.123 2 0 "[ . 1 . 2]" 1
32 1 4 ARG HA 1 7 GLN HB2 0.000 . 3.800 2.189 1.952 2.359 . 0 0 "[ . 1 . 2]" 1
33 1 4 ARG HA 1 7 GLN QB 0.000 . 3.550 2.171 1.940 2.337 . 0 0 "[ . 1 . 2]" 1
34 1 4 ARG HA 1 7 GLN HB3 0.000 . 3.800 3.604 3.374 3.807 0.007 17 0 "[ . 1 . 2]" 1
35 1 4 ARG HA 1 7 GLN QG 0.000 . 5.880 2.825 2.526 3.414 . 0 0 "[ . 1 . 2]" 1
36 1 4 ARG QB 1 5 ILE H 0.000 . 3.490 2.567 2.367 2.862 . 0 0 "[ . 1 . 2]" 1
37 1 4 ARG HB2 1 5 ILE H 0.000 . 3.700 3.118 2.410 3.725 0.025 8 0 "[ . 1 . 2]" 1
38 1 4 ARG HB3 1 5 ILE H 0.000 . 3.700 3.045 2.412 3.710 0.010 2 0 "[ . 1 . 2]" 1
39 1 5 ILE H 1 5 ILE HA 0.000 . 2.900 2.761 2.707 2.838 . 0 0 "[ . 1 . 2]" 1
40 1 5 ILE H 1 5 ILE HB 0.000 . 3.400 2.143 2.028 2.215 . 0 0 "[ . 1 . 2]" 1
41 1 5 ILE H 1 5 ILE MD 0.000 . 5.100 3.765 3.464 3.860 . 0 0 "[ . 1 . 2]" 1
42 1 5 ILE H 1 5 ILE HG12 0.000 . 3.700 2.934 2.446 3.492 . 0 0 "[ . 1 . 2]" 1
43 1 5 ILE H 1 5 ILE QG 0.000 . 3.490 2.228 2.120 2.394 . 0 0 "[ . 1 . 2]" 1
44 1 5 ILE H 1 5 ILE HG13 0.000 . 3.700 2.352 2.177 3.400 . 0 0 "[ . 1 . 2]" 1
45 1 5 ILE H 1 5 ILE MG 0.000 . 4.100 3.576 3.547 3.596 . 0 0 "[ . 1 . 2]" 1
46 1 5 ILE H 1 6 LEU H 0.000 . 2.900 2.840 2.647 2.941 0.041 12 0 "[ . 1 . 2]" 1
47 1 5 ILE H 1 7 GLN H 0.000 . 4.000 3.975 3.776 4.032 0.032 12 0 "[ . 1 . 2]" 1
48 1 5 ILE HA 1 5 ILE MD 0.000 . 3.900 3.279 2.006 3.487 . 0 0 "[ . 1 . 2]" 1
49 1 5 ILE HA 1 5 ILE HG12 0.000 . 3.200 2.095 2.037 2.382 . 0 0 "[ . 1 . 2]" 1
50 1 5 ILE HA 1 5 ILE HG13 0.000 . 3.200 3.154 2.568 3.392 0.192 4 0 "[ . 1 . 2]" 1
51 1 5 ILE HB 1 6 LEU H 0.000 . 3.400 2.556 2.383 2.794 . 0 0 "[ . 1 . 2]" 1
52 1 5 ILE QG 1 6 LEU H 0.000 . 6.080 4.123 4.006 4.290 . 0 0 "[ . 1 . 2]" 1
53 1 5 ILE MG 1 7 GLN HE21 0.000 . 6.200 5.133 5.096 5.162 . 0 0 "[ . 1 . 2]" 1
54 1 5 ILE MG 1 7 GLN HE22 0.000 . 6.200 5.051 4.932 5.087 . 0 0 "[ . 1 . 2]" 1
55 1 5 ILE MG 1 8 GLN HE21 0.000 . 6.900 3.849 3.208 5.365 . 0 0 "[ . 1 . 2]" 1
56 1 5 ILE MG 1 8 GLN HE22 0.000 . 6.900 4.588 3.986 5.551 . 0 0 "[ . 1 . 2]" 1
57 1 6 LEU H 1 6 LEU HA 0.000 . 2.900 2.891 2.846 2.953 0.053 17 0 "[ . 1 . 2]" 1
58 1 6 LEU H 1 6 LEU MD1 0.000 . 4.400 3.535 1.915 3.697 . 0 0 "[ . 1 . 2]" 1
59 1 6 LEU H 1 6 LEU QD 0.000 . 4.000 2.723 1.908 3.102 . 0 0 "[ . 1 . 2]" 1
60 1 6 LEU H 1 6 LEU MD2 0.000 . 4.400 2.960 1.919 3.647 . 0 0 "[ . 1 . 2]" 1
61 1 6 LEU H 1 6 LEU HG 0.000 . 4.000 2.551 2.003 3.939 . 0 0 "[ . 1 . 2]" 1
62 1 6 LEU H 1 7 GLN H 0.000 . 2.900 2.517 2.318 2.646 . 0 0 "[ . 1 . 2]" 1
63 1 6 LEU HA 1 7 GLN H 0.000 . 3.400 3.415 3.385 3.427 0.027 6 0 "[ . 1 . 2]" 1
64 1 6 LEU QB 1 7 GLN H 0.000 . 4.600 2.785 2.639 3.839 . 0 0 "[ . 1 . 2]" 1
65 1 6 LEU QD 1 7 GLN H 0.000 . 6.170 3.938 2.865 4.140 . 0 0 "[ . 1 . 2]" 1
66 1 7 GLN H 1 7 GLN HA 0.000 . 2.900 2.829 2.788 2.875 . 0 0 "[ . 1 . 2]" 1
67 1 7 GLN H 1 7 GLN HB2 0.000 . 3.500 2.311 2.228 2.363 . 0 0 "[ . 1 . 2]" 1
68 1 7 GLN H 1 7 GLN HB3 0.000 . 3.500 3.510 3.498 3.521 0.021 5 0 "[ . 1 . 2]" 1
69 1 7 GLN H 1 7 GLN HG2 0.000 . 4.000 3.560 3.440 3.697 . 0 0 "[ . 1 . 2]" 1
70 1 7 GLN H 1 7 GLN QG 0.000 . 3.650 3.234 3.150 3.359 . 0 0 "[ . 1 . 2]" 1
71 1 7 GLN H 1 7 GLN HG3 0.000 . 4.000 3.716 3.578 3.908 . 0 0 "[ . 1 . 2]" 1
72 1 7 GLN H 1 8 GLN H 0.000 . 2.900 2.761 2.649 2.910 0.010 16 0 "[ . 1 . 2]" 1
73 1 7 GLN HA 1 10 LEU H 0.000 . 3.400 3.111 2.648 3.420 0.020 2 0 "[ . 1 . 2]" 1
74 1 7 GLN HA 1 11 PHE H 0.000 . 3.600 3.498 3.154 3.651 0.051 15 0 "[ . 1 . 2]" 1
75 1 7 GLN QB 1 8 GLN H 0.000 . 3.650 3.058 2.918 3.149 . 0 0 "[ . 1 . 2]" 1
76 1 7 GLN HB2 1 8 GLN H 0.000 . 3.900 3.197 3.040 3.311 . 0 0 "[ . 1 . 2]" 1
77 1 7 GLN HB3 1 8 GLN H 0.000 . 3.900 3.900 3.757 3.942 0.042 11 0 "[ . 1 . 2]" 1
78 1 8 GLN H 1 8 GLN HA 0.000 . 2.900 2.872 2.856 2.896 . 0 0 "[ . 1 . 2]" 1
79 1 8 GLN H 1 8 GLN HB2 0.000 . 3.400 2.303 2.213 2.412 . 0 0 "[ . 1 . 2]" 1
80 1 8 GLN H 1 8 GLN HB3 0.000 . 3.400 3.497 3.482 3.524 0.124 8 0 "[ . 1 . 2]" 1
81 1 8 GLN H 1 8 GLN HG2 0.000 . 4.200 3.502 3.125 4.013 . 0 0 "[ . 1 . 2]" 1
82 1 8 GLN H 1 8 GLN QG 0.000 . 3.810 2.451 2.148 2.937 . 0 0 "[ . 1 . 2]" 1
83 1 8 GLN H 1 8 GLN HG3 0.000 . 4.200 2.505 2.178 3.020 . 0 0 "[ . 1 . 2]" 1
84 1 8 GLN H 1 9 LEU H 0.000 . 2.900 2.425 2.344 2.495 . 0 0 "[ . 1 . 2]" 1
85 1 8 GLN H 1 10 LEU H 0.000 . 3.900 3.949 3.921 4.025 0.125 17 0 "[ . 1 . 2]" 1
86 1 8 GLN HA 1 8 GLN QG 0.000 . 3.770 2.384 2.144 2.511 . 0 0 "[ . 1 . 2]" 1
87 1 8 GLN HA 1 11 PHE H 0.000 . 3.400 3.410 3.040 3.522 0.122 4 0 "[ . 1 . 2]" 1
88 1 8 GLN HA 1 11 PHE QB 0.000 . 4.400 2.347 1.949 2.560 . 0 0 "[ . 1 . 2]" 1
89 1 8 GLN HA 1 11 PHE QD 0.000 . 6.800 3.950 2.122 4.478 . 0 0 "[ . 1 . 2]" 1
90 1 8 GLN HB2 1 9 LEU H 0.000 . 3.800 2.836 2.672 2.980 . 0 0 "[ . 1 . 2]" 1
91 1 8 GLN HB3 1 9 LEU H 0.000 . 3.800 3.678 3.489 3.824 0.024 5 0 "[ . 1 . 2]" 1
92 1 9 LEU H 1 9 LEU HA 0.000 . 2.900 2.922 2.903 2.937 0.037 6 0 "[ . 1 . 2]" 1
93 1 9 LEU H 1 9 LEU HG 0.000 . 3.300 3.263 2.511 3.330 0.030 18 0 "[ . 1 . 2]" 1
94 1 9 LEU H 1 10 LEU H 0.000 . 3.000 2.275 2.186 2.447 . 0 0 "[ . 1 . 2]" 1
95 1 9 LEU H 1 11 PHE H 0.000 . 3.400 3.449 3.417 3.485 0.085 15 0 "[ . 1 . 2]" 1
96 1 9 LEU HA 1 9 LEU MD1 0.000 . 4.200 3.286 3.187 3.676 . 0 0 "[ . 1 . 2]" 1
97 1 9 LEU HA 1 9 LEU QD 0.000 . 3.740 2.885 1.922 3.004 . 0 0 "[ . 1 . 2]" 1
98 1 9 LEU HA 1 9 LEU MD2 0.000 . 4.200 3.347 1.929 3.526 . 0 0 "[ . 1 . 2]" 1
99 1 9 LEU HA 1 9 LEU HG 0.000 . 2.900 2.324 2.258 2.762 . 0 0 "[ . 1 . 2]" 1
100 1 9 LEU HA 1 10 LEU H 0.000 . 3.600 3.494 3.444 3.553 . 0 0 "[ . 1 . 2]" 1
101 1 9 LEU HA 1 12 ILE H 0.000 . 3.600 3.465 3.268 3.626 0.026 17 0 "[ . 1 . 2]" 1
102 1 9 LEU QB 1 11 PHE H 0.000 . 4.900 4.337 4.294 4.380 . 0 0 "[ . 1 . 2]" 1
103 1 10 LEU H 1 10 LEU HA 0.000 . 2.900 2.899 2.879 2.936 0.036 17 0 "[ . 1 . 2]" 1
104 1 10 LEU H 1 10 LEU HG 0.000 . 3.300 1.941 1.795 2.003 . 0 0 "[ . 1 . 2]" 1
105 1 10 LEU H 1 11 PHE H 0.000 . 3.000 2.484 2.373 2.625 . 0 0 "[ . 1 . 2]" 1
106 1 10 LEU H 1 11 PHE QB 0.000 . 5.300 4.284 4.162 4.406 . 0 0 "[ . 1 . 2]" 1
107 1 10 LEU HA 1 10 LEU MD1 0.000 . 4.700 3.916 3.642 3.984 . 0 0 "[ . 1 . 2]" 1
108 1 10 LEU HA 1 10 LEU QD 0.000 . 4.220 2.315 2.125 3.365 . 0 0 "[ . 1 . 2]" 1
109 1 10 LEU HA 1 10 LEU MD2 0.000 . 4.700 2.381 2.135 3.928 . 0 0 "[ . 1 . 2]" 1
110 1 10 LEU HA 1 10 LEU HG 0.000 . 3.400 3.368 3.243 3.479 0.079 17 0 "[ . 1 . 2]" 1
111 1 10 LEU HA 1 13 HIS H 0.000 . 3.000 3.060 3.030 3.101 0.101 6 0 "[ . 1 . 2]" 1
112 1 10 LEU HA 1 13 HIS QB 0.000 . 4.500 2.513 2.163 2.850 . 0 0 "[ . 1 . 2]" 1
113 1 10 LEU HA 1 14 PHE H 0.000 . 4.100 3.894 3.569 4.147 0.047 17 0 "[ . 1 . 2]" 1
114 1 10 LEU QB 1 11 PHE H 0.000 . 4.900 2.729 2.475 3.600 . 0 0 "[ . 1 . 2]" 1
115 1 10 LEU QD 1 11 PHE H 0.000 . 6.770 3.820 2.377 4.039 . 0 0 "[ . 1 . 2]" 1
116 1 10 LEU HG 1 11 PHE H 0.000 . 3.800 3.703 2.438 3.867 0.067 7 0 "[ . 1 . 2]" 1
117 1 11 PHE H 1 11 PHE HA 0.000 . 2.900 2.824 2.768 2.853 . 0 0 "[ . 1 . 2]" 1
118 1 11 PHE H 1 12 ILE H 0.000 . 3.000 2.729 2.616 2.904 . 0 0 "[ . 1 . 2]" 1
119 1 11 PHE HA 1 12 ILE H 0.000 . 3.400 3.459 3.440 3.478 0.078 4 0 "[ . 1 . 2]" 1
120 1 11 PHE QB 1 12 ILE HA 0.000 . 5.300 4.113 3.656 4.261 . 0 0 "[ . 1 . 2]" 1
121 1 11 PHE QB 1 12 ILE HB 0.000 . 6.300 4.473 4.252 4.760 . 0 0 "[ . 1 . 2]" 1
122 1 11 PHE QB 1 12 ILE QG 0.000 . 7.180 3.007 2.824 3.587 . 0 0 "[ . 1 . 2]" 1
123 1 11 PHE QD 1 12 ILE H 0.000 . 7.100 3.459 2.966 4.481 . 0 0 "[ . 1 . 2]" 1
124 1 11 PHE QD 1 12 ILE HA 0.000 . 7.300 3.566 2.779 4.987 . 0 0 "[ . 1 . 2]" 1
125 1 11 PHE QD 1 12 ILE MD 0.000 . 7.700 3.708 2.466 4.590 . 0 0 "[ . 1 . 2]" 1
126 1 11 PHE QD 1 12 ILE HG12 0.000 . 7.700 2.970 2.256 6.865 . 0 0 "[ . 1 . 2]" 1
127 1 11 PHE QD 1 12 ILE QG 0.000 . 7.120 2.663 2.177 5.239 . 0 0 "[ . 1 . 2]" 1
128 1 11 PHE QD 1 12 ILE HG13 0.000 . 7.700 3.288 2.398 6.504 . 0 0 "[ . 1 . 2]" 1
129 1 11 PHE QD 1 15 ARG QB 0.000 . 8.980 3.547 3.123 3.930 . 0 0 "[ . 1 . 2]" 1
130 1 11 PHE QD 1 15 ARG QD 0.000 . 8.100 4.471 3.650 5.958 . 0 0 "[ . 1 . 2]" 1
131 1 11 PHE QD 1 15 ARG QG 0.000 . 8.300 4.696 3.859 5.357 . 0 0 "[ . 1 . 2]" 1
132 1 11 PHE QE 1 15 ARG QD 0.000 . 8.400 3.538 2.291 5.197 . 0 0 "[ . 1 . 2]" 1
133 1 12 ILE H 1 12 ILE HB 0.000 . 3.400 2.419 2.340 2.533 . 0 0 "[ . 1 . 2]" 1
134 1 12 ILE H 1 12 ILE MD 0.000 . 4.700 3.541 1.667 3.938 . 0 0 "[ . 1 . 2]" 1
135 1 12 ILE H 1 12 ILE HG12 0.000 . 3.700 3.045 2.160 3.788 0.088 7 0 "[ . 1 . 2]" 1
136 1 12 ILE H 1 12 ILE QG 0.000 . 3.390 2.262 2.046 2.912 . 0 0 "[ . 1 . 2]" 1
137 1 12 ILE H 1 12 ILE HG13 0.000 . 3.700 2.401 2.073 3.581 . 0 0 "[ . 1 . 2]" 1
138 1 12 ILE H 1 12 ILE MG 0.000 . 4.400 3.772 3.760 3.787 . 0 0 "[ . 1 . 2]" 1
139 1 12 ILE H 1 13 HIS H 0.000 . 3.000 2.702 2.560 2.917 . 0 0 "[ . 1 . 2]" 1
140 1 12 ILE HA 1 12 ILE MD 0.000 . 3.900 3.287 1.920 3.444 . 0 0 "[ . 1 . 2]" 1
141 1 12 ILE HA 1 12 ILE HG12 0.000 . 3.200 2.282 2.061 3.286 0.086 7 0 "[ . 1 . 2]" 1
142 1 12 ILE HA 1 12 ILE HG13 0.000 . 3.200 3.046 2.122 3.380 0.180 1 0 "[ . 1 . 2]" 1
143 1 12 ILE HA 1 13 HIS H 0.000 . 3.400 3.483 3.468 3.505 0.105 19 0 "[ . 1 . 2]" 1
144 1 12 ILE HA 1 15 ARG H 0.000 . 3.500 3.519 3.434 3.576 0.076 2 0 "[ . 1 . 2]" 1
145 1 12 ILE HA 1 15 ARG QB 0.000 . 4.380 2.639 2.258 3.231 . 0 0 "[ . 1 . 2]" 1
146 1 12 ILE HA 1 16 ILE H 0.000 . 3.900 3.495 3.105 3.938 0.038 17 0 "[ . 1 . 2]" 1
147 1 12 ILE MD 1 13 HIS HD2 0.000 . 6.200 4.848 4.515 5.163 . 0 0 "[ . 1 . 2]" 1
148 1 12 ILE QG 1 13 HIS H 0.000 . 6.480 3.985 3.787 4.258 . 0 0 "[ . 1 . 2]" 1
149 1 12 ILE MG 1 13 HIS H 0.000 . 4.100 3.230 3.003 3.319 . 0 0 "[ . 1 . 2]" 1
150 1 13 HIS H 1 13 HIS HA 0.000 . 2.900 2.897 2.848 2.933 0.033 6 0 "[ . 1 . 2]" 1
151 1 13 HIS HA 1 13 HIS HD2 0.000 . 4.700 2.322 2.224 2.544 . 0 0 "[ . 1 . 2]" 1
152 1 13 HIS HA 1 14 PHE H 0.000 . 3.500 3.456 3.267 3.514 0.014 4 0 "[ . 1 . 2]" 1
153 1 13 HIS HA 1 16 ILE HB 0.000 . 3.400 3.048 2.821 3.190 . 0 0 "[ . 1 . 2]" 1
154 1 13 HIS HA 1 16 ILE MD 0.000 . 5.000 3.700 2.737 3.891 . 0 0 "[ . 1 . 2]" 1
155 1 13 HIS HA 1 17 GLY H 0.000 . 4.000 3.655 3.228 4.060 0.060 19 0 "[ . 1 . 2]" 1
156 1 13 HIS QB 1 14 PHE H 0.000 . 4.700 2.908 2.606 3.245 . 0 0 "[ . 1 . 2]" 1
157 1 13 HIS HD2 1 16 ILE MD 0.000 . 7.600 3.480 2.849 3.754 . 0 0 "[ . 1 . 2]" 1
158 1 13 HIS HD2 1 16 ILE MG 0.000 . 6.200 5.070 5.052 5.088 . 0 0 "[ . 1 . 2]" 1
159 1 14 PHE H 1 14 PHE HA 0.000 . 2.900 2.931 2.917 2.955 0.055 19 0 "[ . 1 . 2]" 1
160 1 14 PHE H 1 15 ARG H 0.000 . 2.900 2.150 2.012 2.254 . 0 0 "[ . 1 . 2]" 1
161 1 14 PHE H 1 15 ARG HA 0.000 . 4.700 4.799 4.744 4.835 0.135 4 0 "[ . 1 . 2]" 1
162 1 14 PHE H 1 15 ARG HB2 0.000 . 4.900 4.509 4.045 4.772 . 0 0 "[ . 1 . 2]" 1
163 1 14 PHE H 1 15 ARG QB 0.000 . 4.670 4.018 3.845 4.134 . 0 0 "[ . 1 . 2]" 1
164 1 14 PHE H 1 15 ARG HB3 0.000 . 4.900 4.550 4.148 4.940 0.040 17 0 "[ . 1 . 2]" 1
165 1 14 PHE HA 1 14 PHE QE 0.000 . 5.100 4.478 4.224 4.658 . 0 0 "[ . 1 . 2]" 1
166 1 14 PHE QD 1 15 ARG H 0.000 . 8.000 4.202 3.723 4.688 . 0 0 "[ . 1 . 2]" 1
167 1 15 ARG H 1 15 ARG HA 0.000 . 2.900 2.831 2.774 2.927 0.027 6 0 "[ . 1 . 2]" 1
168 1 15 ARG H 1 15 ARG HB2 0.000 . 3.900 2.543 2.188 2.692 . 0 0 "[ . 1 . 2]" 1
169 1 15 ARG H 1 15 ARG QB 0.000 . 3.550 2.301 2.143 2.368 . 0 0 "[ . 1 . 2]" 1
170 1 15 ARG H 1 15 ARG HB3 0.000 . 3.900 2.682 2.496 3.060 . 0 0 "[ . 1 . 2]" 1
171 1 15 ARG H 1 16 ILE H 0.000 . 3.100 2.642 2.443 2.981 . 0 0 "[ . 1 . 2]" 1
172 1 15 ARG H 1 17 GLY H 0.000 . 3.900 3.869 3.642 3.945 0.045 4 0 "[ . 1 . 2]" 1
173 1 15 ARG QB 1 16 ILE H 0.000 . 4.380 2.363 1.948 2.695 . 0 0 "[ . 1 . 2]" 1
174 1 16 ILE H 1 16 ILE HA 0.000 . 2.900 2.875 2.783 2.924 0.024 7 0 "[ . 1 . 2]" 1
175 1 16 ILE H 1 16 ILE HB 0.000 . 3.400 2.475 2.403 2.615 . 0 0 "[ . 1 . 2]" 1
176 1 16 ILE H 1 16 ILE MD 0.000 . 5.400 3.676 3.511 3.803 . 0 0 "[ . 1 . 2]" 1
177 1 16 ILE H 1 16 ILE HG12 0.000 . 3.600 3.409 3.163 3.600 . 0 0 "[ . 1 . 2]" 1
178 1 16 ILE H 1 16 ILE HG13 0.000 . 3.600 2.220 1.945 2.419 . 0 0 "[ . 1 . 2]" 1
179 1 16 ILE H 1 16 ILE MG 0.000 . 4.600 3.806 3.771 3.838 . 0 0 "[ . 1 . 2]" 1
180 1 16 ILE H 1 17 GLY H 0.000 . 3.600 2.614 2.395 2.960 . 0 0 "[ . 1 . 2]" 1
181 1 16 ILE HA 1 16 ILE MD 0.000 . 4.700 3.838 3.758 3.887 . 0 0 "[ . 1 . 2]" 1
182 1 16 ILE HA 1 16 ILE HG12 0.000 . 3.200 2.470 2.345 2.549 . 0 0 "[ . 1 . 2]" 1
183 1 16 ILE HA 1 16 ILE HG13 0.000 . 3.200 3.044 2.995 3.093 . 0 0 "[ . 1 . 2]" 1
184 1 16 ILE HA 1 19 ARG QB 0.000 . 4.480 2.805 2.128 3.822 . 0 0 "[ . 1 . 2]" 1
185 1 16 ILE HB 1 17 GLY H 0.000 . 3.700 2.625 2.412 3.028 . 0 0 "[ . 1 . 2]" 1
186 1 16 ILE MG 1 17 GLY H 0.000 . 5.200 3.422 3.183 3.779 . 0 0 "[ . 1 . 2]" 1
187 1 17 GLY H 1 18 CYS H 0.000 . 3.200 2.887 2.719 3.069 . 0 0 "[ . 1 . 2]" 1
188 1 17 GLY QA 1 19 ARG H 0.000 . 4.600 3.500 3.378 3.857 . 0 0 "[ . 1 . 2]" 1
189 1 17 GLY QA 1 20 HIS H 0.000 . 5.000 3.983 3.698 4.377 . 0 0 "[ . 1 . 2]" 1
190 1 18 CYS H 1 18 CYS HB2 0.000 . 3.700 2.462 2.366 2.629 . 0 0 "[ . 1 . 2]" 1
191 1 18 CYS H 1 18 CYS HB3 0.000 . 3.700 3.606 3.528 3.717 0.017 19 0 "[ . 1 . 2]" 1
192 1 18 CYS H 1 19 ARG H 0.000 . 3.300 2.704 2.046 3.095 . 0 0 "[ . 1 . 2]" 1
193 1 18 CYS HA 1 19 ARG H 0.000 . 3.000 3.095 3.021 3.161 0.161 17 0 "[ . 1 . 2]" 1
194 1 18 CYS HB2 1 19 ARG H 0.000 . 4.100 3.458 3.103 3.724 . 0 0 "[ . 1 . 2]" 1
195 1 18 CYS HB3 1 19 ARG H 0.000 . 4.100 4.098 3.912 4.163 0.063 2 0 "[ . 1 . 2]" 1
196 1 19 ARG H 1 19 ARG HB2 0.000 . 4.000 2.455 2.114 2.610 . 0 0 "[ . 1 . 2]" 1
197 1 19 ARG H 1 19 ARG QB 0.000 . 3.610 2.328 2.078 2.483 . 0 0 "[ . 1 . 2]" 1
198 1 19 ARG H 1 19 ARG HB3 0.000 . 4.000 3.054 2.614 3.711 . 0 0 "[ . 1 . 2]" 1
199 1 19 ARG H 1 20 HIS H 0.000 . 3.100 2.309 2.119 2.606 . 0 0 "[ . 1 . 2]" 1
200 1 19 ARG H 1 21 SER H 0.000 . 4.200 4.264 4.205 4.321 0.121 19 0 "[ . 1 . 2]" 1
201 1 19 ARG HA 1 20 HIS H 0.000 . 3.400 3.411 3.317 3.465 0.065 16 0 "[ . 1 . 2]" 1
202 1 19 ARG HA 1 22 ARG H 0.000 . 3.500 3.155 2.623 3.570 0.070 20 0 "[ . 1 . 2]" 1
203 1 19 ARG HB2 1 20 HIS H 0.000 . 3.900 3.560 3.055 3.928 0.028 20 0 "[ . 1 . 2]" 1
204 1 19 ARG HB3 1 20 HIS H 0.000 . 3.900 3.168 2.383 3.974 0.074 15 0 "[ . 1 . 2]" 1
205 1 20 HIS H 1 20 HIS HB2 0.000 . 3.500 3.534 3.405 3.564 0.064 3 0 "[ . 1 . 2]" 1
206 1 20 HIS H 1 20 HIS HB3 0.000 . 3.500 2.294 2.148 2.467 . 0 0 "[ . 1 . 2]" 1
207 1 20 HIS H 1 20 HIS HD2 0.000 . 5.800 2.772 2.082 4.412 . 0 0 "[ . 1 . 2]" 1
208 1 20 HIS H 1 21 SER H 0.000 . 3.700 2.802 2.554 3.136 . 0 0 "[ . 1 . 2]" 1
209 1 20 HIS HA 1 20 HIS HD2 0.000 . 5.000 4.388 4.051 4.702 . 0 0 "[ . 1 . 2]" 1
210 1 20 HIS HA 1 21 SER H 0.000 . 3.500 3.456 3.346 3.508 0.008 19 0 "[ . 1 . 2]" 1
211 1 20 HIS QB 1 21 SER H 0.000 . 3.900 3.375 3.158 3.582 . 0 0 "[ . 1 . 2]" 1
212 1 20 HIS HB2 1 21 SER H 0.000 . 4.100 3.908 3.662 4.103 0.003 20 0 "[ . 1 . 2]" 1
213 1 20 HIS HB3 1 21 SER H 0.000 . 4.100 3.712 3.283 4.049 . 0 0 "[ . 1 . 2]" 1
214 1 20 HIS HD2 1 22 ARG HA 0.000 . 4.900 4.784 4.178 4.955 0.055 16 0 "[ . 1 . 2]" 1
215 1 20 HIS HD2 1 23 ILE MD 0.000 . 4.100 2.959 2.151 3.404 . 0 0 "[ . 1 . 2]" 1
216 1 21 SER H 1 21 SER HB2 0.000 . 3.700 3.266 2.614 3.760 0.060 18 0 "[ . 1 . 2]" 1
217 1 21 SER H 1 21 SER HB3 0.000 . 3.700 3.503 2.884 3.866 0.166 12 0 "[ . 1 . 2]" 1
218 1 21 SER H 1 22 ARG H 0.000 . 3.400 2.025 1.770 2.286 . 0 0 "[ . 1 . 2]" 1
219 1 21 SER HA 1 22 ARG H 0.000 . 2.900 2.843 2.632 2.925 0.025 15 0 "[ . 1 . 2]" 1
220 1 22 ARG H 1 22 ARG HB2 0.000 . 3.500 2.812 2.652 2.926 . 0 0 "[ . 1 . 2]" 1
221 1 22 ARG H 1 22 ARG HB3 0.000 . 3.500 3.474 3.344 3.542 0.042 19 0 "[ . 1 . 2]" 1
222 1 22 ARG H 1 22 ARG QG 0.000 . 5.100 4.103 3.885 4.517 . 0 0 "[ . 1 . 2]" 1
223 1 22 ARG H 1 23 ILE H 0.000 . 3.100 3.062 2.845 3.163 0.063 8 0 "[ . 1 . 2]" 1
224 1 22 ARG HA 1 23 ILE H 0.000 . 2.900 2.582 2.266 3.002 0.102 6 0 "[ . 1 . 2]" 1
225 1 23 ILE H 1 23 ILE HB 0.000 . 3.400 2.735 2.151 3.447 0.047 7 0 "[ . 1 . 2]" 1
226 1 23 ILE H 1 23 ILE HG12 0.000 . 4.100 2.998 1.930 4.105 0.005 11 0 "[ . 1 . 2]" 1
227 1 23 ILE H 1 23 ILE HG13 0.000 . 4.100 3.796 3.092 4.129 0.029 5 0 "[ . 1 . 2]" 1
228 1 23 ILE H 1 24 GLY H 0.000 . 3.100 2.738 2.383 3.060 . 0 0 "[ . 1 . 2]" 1
229 1 23 ILE HA 1 23 ILE MD 0.000 . 4.000 2.283 2.068 3.309 . 0 0 "[ . 1 . 2]" 1
230 1 23 ILE HA 1 23 ILE HG12 0.000 . 3.900 3.375 2.866 3.760 . 0 0 "[ . 1 . 2]" 1
231 1 23 ILE HA 1 23 ILE QG 0.000 . 3.500 2.773 2.296 3.143 . 0 0 "[ . 1 . 2]" 1
232 1 23 ILE HA 1 23 ILE HG13 0.000 . 3.900 3.259 2.326 3.889 . 0 0 "[ . 1 . 2]" 1
233 1 23 ILE HA 1 24 GLY H 0.000 . 3.200 3.086 2.415 3.288 0.088 6 0 "[ . 1 . 2]" 1
234 1 23 ILE MG 1 24 GLY H 0.000 . 4.700 3.781 3.457 3.978 . 0 0 "[ . 1 . 2]" 1
235 1 24 GLY H 1 24 GLY HA2 0.000 . 2.900 2.759 2.383 2.969 0.069 7 0 "[ . 1 . 2]" 1
236 1 24 GLY H 1 24 GLY HA3 0.000 . 2.900 2.532 2.334 2.972 0.072 8 0 "[ . 1 . 2]" 1
237 1 24 GLY H 1 25 VAL H 0.000 . 3.300 2.768 2.234 3.314 0.014 12 0 "[ . 1 . 2]" 1
238 1 24 GLY QA 1 25 VAL H 0.000 . 3.180 2.672 2.169 2.901 . 0 0 "[ . 1 . 2]" 1
239 1 24 GLY HA2 1 25 VAL H 0.000 . 3.400 3.203 2.280 3.466 0.066 19 0 "[ . 1 . 2]" 1
240 1 24 GLY HA3 1 25 VAL H 0.000 . 3.400 3.036 2.194 3.484 0.084 2 0 "[ . 1 . 2]" 1
241 1 25 VAL H 1 25 VAL HA 0.000 . 2.900 2.795 2.588 2.924 0.024 19 0 "[ . 1 . 2]" 1
242 1 25 VAL H 1 25 VAL HB 0.000 . 3.000 2.499 2.269 3.010 0.010 8 0 "[ . 1 . 2]" 1
243 1 25 VAL H 1 25 VAL MG1 0.000 . 4.300 3.238 1.944 3.737 . 0 0 "[ . 1 . 2]" 1
244 1 25 VAL H 1 25 VAL QG 0.000 . 3.850 1.991 1.740 2.310 . 0 0 "[ . 1 . 2]" 1
245 1 25 VAL H 1 25 VAL MG2 0.000 . 4.300 2.476 1.743 3.740 . 0 0 "[ . 1 . 2]" 1
246 1 25 VAL H 1 26 THR H 0.000 . 3.200 2.746 2.208 3.221 0.021 3 0 "[ . 1 . 2]" 1
247 1 25 VAL HA 1 26 THR H 0.000 . 3.400 3.394 3.121 3.459 0.059 13 0 "[ . 1 . 2]" 1
248 1 25 VAL HB 1 26 THR H 0.000 . 3.900 3.254 2.061 3.948 0.048 20 0 "[ . 1 . 2]" 1
249 1 25 VAL QG 1 26 THR H 0.000 . 6.960 3.044 1.794 3.795 . 0 0 "[ . 1 . 2]" 1
250 1 26 THR H 1 27 ARG H 0.000 . 3.500 2.646 1.873 3.555 0.055 13 0 "[ . 1 . 2]" 1
251 1 26 THR HB 1 27 ARG H 0.000 . 4.100 3.475 2.245 4.182 0.082 4 0 "[ . 1 . 2]" 1
252 1 26 THR MG 1 27 ARG H 0.000 . 7.200 3.583 1.849 4.439 . 0 0 "[ . 1 . 2]" 1
253 1 27 ARG H 1 27 ARG HA 0.000 . 2.900 2.748 2.344 2.935 0.035 12 0 "[ . 1 . 2]" 1
254 1 27 ARG H 1 27 ARG HB2 0.000 . 3.700 2.645 2.264 3.701 0.001 17 0 "[ . 1 . 2]" 1
255 1 27 ARG H 1 27 ARG HB3 0.000 . 3.700 3.210 2.390 3.748 0.048 13 0 "[ . 1 . 2]" 1
256 1 27 ARG HA 1 28 GLN H 0.000 . 2.900 2.444 2.139 2.937 0.037 12 0 "[ . 1 . 2]" 1
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