NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
415619 |
2dci   |
6954 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2dci
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 129
_Distance_constraint_stats_list.Viol_count 581
_Distance_constraint_stats_list.Viol_total 1345.412
_Distance_constraint_stats_list.Viol_max 0.099
_Distance_constraint_stats_list.Viol_rms 0.0250
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0096
_Distance_constraint_stats_list.Viol_average_violations_only 0.0702
_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 GLY 0.000 0.000 . 0 "[ . 1 . 2 . 3 ]"
1 2 LEU 2.142 0.075 9 0 "[ . 1 . 2 . 3 ]"
1 3 PHE 7.642 0.099 17 0 "[ . 1 . 2 . 3 ]"
1 4 GLY 5.248 0.099 17 0 "[ . 1 . 2 . 3 ]"
1 5 ALA 2.068 0.071 2 0 "[ . 1 . 2 . 3 ]"
1 6 ILE 8.802 0.090 1 0 "[ . 1 . 2 . 3 ]"
1 7 ALA 3.346 0.084 14 0 "[ . 1 . 2 . 3 ]"
1 8 GLY 0.000 0.000 . 0 "[ . 1 . 2 . 3 ]"
1 9 PHE 3.261 0.085 29 0 "[ . 1 . 2 . 3 ]"
1 10 ILE 6.101 0.084 14 0 "[ . 1 . 2 . 3 ]"
1 11 GLU 0.218 0.087 4 0 "[ . 1 . 2 . 3 ]"
1 12 ASN 3.036 0.085 29 0 "[ . 1 . 2 . 3 ]"
1 13 GLY 0.425 0.072 6 0 "[ . 1 . 2 . 3 ]"
1 14 ALA 0.555 0.072 6 0 "[ . 1 . 2 . 3 ]"
1 15 GLU 1.596 0.085 8 0 "[ . 1 . 2 . 3 ]"
1 16 GLY 2.861 0.096 15 0 "[ . 1 . 2 . 3 ]"
1 17 MET 10.996 0.098 3 0 "[ . 1 . 2 . 3 ]"
1 18 ILE 5.583 0.085 8 0 "[ . 1 . 2 . 3 ]"
1 19 ASP 0.355 0.071 10 0 "[ . 1 . 2 . 3 ]"
1 20 GLY 0.000 0.000 . 0 "[ . 1 . 2 . 3 ]"
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 GLY QA 1 3 PHE H . . 4.860 3.476 3.391 3.634 . 0 0 "[ . 1 . 2 . 3 ]" 1
2 1 2 LEU H 1 2 LEU MD1 . . 5.850 3.997 3.930 4.024 . 0 0 "[ . 1 . 2 . 3 ]" 1
3 1 2 LEU H 1 2 LEU MD2 . . 4.950 2.863 1.970 2.992 . 0 0 "[ . 1 . 2 . 3 ]" 1
4 1 2 LEU H 1 2 LEU HG . . 3.480 2.656 2.485 3.530 0.050 25 0 "[ . 1 . 2 . 3 ]" 1
5 1 2 LEU HA 1 2 LEU HG . . 3.890 3.693 3.671 3.766 . 0 0 "[ . 1 . 2 . 3 ]" 1
6 1 2 LEU HA 1 3 PHE H . . 3.610 3.512 3.489 3.568 . 0 0 "[ . 1 . 2 . 3 ]" 1
7 1 2 LEU HA 1 4 GLY H . . 4.660 4.139 4.012 4.323 . 0 0 "[ . 1 . 2 . 3 ]" 1
8 1 2 LEU HA 1 5 ALA H . . 3.920 3.325 3.161 3.477 . 0 0 "[ . 1 . 2 . 3 ]" 1
9 1 2 LEU HA 1 5 ALA MB . . 5.630 2.932 2.542 3.211 . 0 0 "[ . 1 . 2 . 3 ]" 1
10 1 2 LEU QB 1 3 PHE H . . 4.180 3.705 3.584 3.737 . 0 0 "[ . 1 . 2 . 3 ]" 1
11 1 2 LEU MD1 1 3 PHE H . . 5.040 3.223 2.974 4.151 . 0 0 "[ . 1 . 2 . 3 ]" 1
12 1 2 LEU MD1 1 3 PHE QR . . 9.010 3.983 3.639 5.112 . 0 0 "[ . 1 . 2 . 3 ]" 1
13 1 2 LEU MD2 1 3 PHE H . . 5.010 3.985 2.414 4.134 . 0 0 "[ . 1 . 2 . 3 ]" 1
14 1 2 LEU HG 1 3 PHE H . . 2.400 2.462 2.449 2.475 0.075 9 0 "[ . 1 . 2 . 3 ]" 1
15 1 2 LEU HG 1 3 PHE QR . . 7.980 4.896 4.337 5.102 . 0 0 "[ . 1 . 2 . 3 ]" 1
16 1 3 PHE H 1 3 PHE HB2 . . 2.400 2.097 2.042 2.150 . 0 0 "[ . 1 . 2 . 3 ]" 1
17 1 3 PHE H 1 3 PHE HB3 . . 2.550 2.623 2.619 2.628 0.078 9 0 "[ . 1 . 2 . 3 ]" 1
18 1 3 PHE H 1 4 GLY H . . 3.170 2.636 2.592 2.711 . 0 0 "[ . 1 . 2 . 3 ]" 1
19 1 3 PHE HA 1 6 ILE MD . . 6.530 3.008 2.710 3.242 . 0 0 "[ . 1 . 2 . 3 ]" 1
20 1 3 PHE HB2 1 4 GLY H . . 3.210 3.306 3.303 3.309 0.099 17 0 "[ . 1 . 2 . 3 ]" 1
21 1 3 PHE HB3 1 4 GLY H . . 3.210 2.154 2.098 2.215 . 0 0 "[ . 1 . 2 . 3 ]" 1
22 1 3 PHE QR 1 6 ILE HB . . 7.980 5.612 5.018 5.954 . 0 0 "[ . 1 . 2 . 3 ]" 1
23 1 3 PHE QR 1 6 ILE MG . . 9.010 5.911 5.434 6.137 . 0 0 "[ . 1 . 2 . 3 ]" 1
24 1 3 PHE QR 1 7 ALA MB . . 9.010 2.550 2.477 2.622 . 0 0 "[ . 1 . 2 . 3 ]" 1
25 1 4 GLY H 1 5 ALA H . . 2.800 2.863 2.852 2.871 0.071 2 0 "[ . 1 . 2 . 3 ]" 1
26 1 4 GLY QA 1 7 ALA MB . . 6.250 3.594 3.183 3.843 . 0 0 "[ . 1 . 2 . 3 ]" 1
27 1 4 GLY HA2 1 7 ALA MB . . 6.530 3.674 3.238 3.939 . 0 0 "[ . 1 . 2 . 3 ]" 1
28 1 4 GLY HA3 1 7 ALA MB . . 6.530 5.089 4.694 5.344 . 0 0 "[ . 1 . 2 . 3 ]" 1
29 1 5 ALA MB 1 6 ILE H . . 3.740 3.034 2.671 3.093 . 0 0 "[ . 1 . 2 . 3 ]" 1
30 1 5 ALA MB 1 6 ILE HA . . 5.880 4.212 4.037 4.339 . 0 0 "[ . 1 . 2 . 3 ]" 1
31 1 5 ALA MB 1 9 PHE QR . . 9.010 5.752 3.908 6.030 . 0 0 "[ . 1 . 2 . 3 ]" 1
32 1 6 ILE H 1 6 ILE MD . . 4.510 3.807 3.713 3.831 . 0 0 "[ . 1 . 2 . 3 ]" 1
33 1 6 ILE H 1 6 ILE HG12 . . 2.650 2.454 2.296 2.498 . 0 0 "[ . 1 . 2 . 3 ]" 1
34 1 6 ILE H 1 6 ILE HG13 . . 3.830 2.228 2.156 2.263 . 0 0 "[ . 1 . 2 . 3 ]" 1
35 1 6 ILE H 1 6 ILE MG . . 3.990 3.313 3.304 3.318 . 0 0 "[ . 1 . 2 . 3 ]" 1
36 1 6 ILE H 1 7 ALA H . . 3.110 3.059 2.816 3.173 0.063 3 0 "[ . 1 . 2 . 3 ]" 1
37 1 6 ILE HA 1 6 ILE HG12 . . 3.480 3.565 3.561 3.569 0.089 28 0 "[ . 1 . 2 . 3 ]" 1
38 1 6 ILE HA 1 6 ILE HG13 . . 3.520 3.607 3.605 3.610 0.090 1 0 "[ . 1 . 2 . 3 ]" 1
39 1 6 ILE HA 1 9 PHE H . . 3.240 3.307 3.273 3.325 0.085 1 0 "[ . 1 . 2 . 3 ]" 1
40 1 6 ILE HA 1 9 PHE QB . . 4.450 2.259 2.120 2.478 . 0 0 "[ . 1 . 2 . 3 ]" 1
41 1 6 ILE HA 1 9 PHE QR . . 6.930 3.753 2.234 4.066 . 0 0 "[ . 1 . 2 . 3 ]" 1
42 1 6 ILE HB 1 7 ALA H . . 2.400 2.211 2.091 2.423 0.023 1 0 "[ . 1 . 2 . 3 ]" 1
43 1 6 ILE MD 1 7 ALA H . . 4.540 2.829 2.748 2.976 . 0 0 "[ . 1 . 2 . 3 ]" 1
44 1 6 ILE HG12 1 7 ALA H . . 4.070 3.453 3.355 3.534 . 0 0 "[ . 1 . 2 . 3 ]" 1
45 1 6 ILE HG12 1 9 PHE QB . . 6.380 5.147 4.989 5.515 . 0 0 "[ . 1 . 2 . 3 ]" 1
46 1 6 ILE HG12 1 9 PHE QR . . 7.980 6.068 5.087 6.428 . 0 0 "[ . 1 . 2 . 3 ]" 1
47 1 6 ILE HG13 1 7 ALA H . . 4.570 1.909 1.760 2.023 . 0 0 "[ . 1 . 2 . 3 ]" 1
48 1 6 ILE MG 1 7 ALA H . . 4.390 3.699 3.636 3.792 . 0 0 "[ . 1 . 2 . 3 ]" 1
49 1 6 ILE MG 1 7 ALA HA . . 6.000 5.103 5.092 5.116 . 0 0 "[ . 1 . 2 . 3 ]" 1
50 1 6 ILE MG 1 9 PHE H . . 5.470 4.453 4.352 4.486 . 0 0 "[ . 1 . 2 . 3 ]" 1
51 1 6 ILE MG 1 9 PHE QR . . 8.700 3.113 2.545 3.781 . 0 0 "[ . 1 . 2 . 3 ]" 1
52 1 7 ALA HA 1 10 ILE HB . . 3.330 3.405 3.397 3.414 0.084 14 0 "[ . 1 . 2 . 3 ]" 1
53 1 7 ALA HA 1 10 ILE MD . . 5.380 2.899 2.224 3.821 . 0 0 "[ . 1 . 2 . 3 ]" 1
54 1 7 ALA MB 1 8 GLY H . . 3.460 2.079 1.994 2.157 . 0 0 "[ . 1 . 2 . 3 ]" 1
55 1 7 ALA MB 1 9 PHE H . . 6.530 4.068 4.003 4.158 . 0 0 "[ . 1 . 2 . 3 ]" 1
56 1 8 GLY H 1 9 PHE H . . 3.300 2.877 2.734 3.103 . 0 0 "[ . 1 . 2 . 3 ]" 1
57 1 9 PHE HA 1 10 ILE H . . 3.550 3.468 3.387 3.587 0.037 3 0 "[ . 1 . 2 . 3 ]" 1
58 1 9 PHE HA 1 12 ASN H . . 4.260 4.172 3.772 4.345 0.085 29 0 "[ . 1 . 2 . 3 ]" 1
59 1 9 PHE QB 1 10 ILE H . . 4.180 2.982 2.335 3.285 . 0 0 "[ . 1 . 2 . 3 ]" 1
60 1 9 PHE QB 1 10 ILE MD . . 7.400 2.351 2.149 3.969 . 0 0 "[ . 1 . 2 . 3 ]" 1
61 1 9 PHE QB 1 10 ILE MG . . 6.940 5.071 4.900 5.263 . 0 0 "[ . 1 . 2 . 3 ]" 1
62 1 9 PHE QB 1 11 GLU H . . 6.380 4.824 4.397 5.097 . 0 0 "[ . 1 . 2 . 3 ]" 1
63 1 9 PHE QR 1 10 ILE HA . . 7.980 4.431 3.453 6.012 . 0 0 "[ . 1 . 2 . 3 ]" 1
64 1 9 PHE QR 1 10 ILE HB . . 7.980 5.316 4.625 6.290 . 0 0 "[ . 1 . 2 . 3 ]" 1
65 1 9 PHE QR 1 10 ILE MD . . 9.010 3.209 2.509 5.159 . 0 0 "[ . 1 . 2 . 3 ]" 1
66 1 9 PHE QR 1 10 ILE QG . . 8.860 3.207 2.308 5.811 . 0 0 "[ . 1 . 2 . 3 ]" 1
67 1 9 PHE QR 1 12 ASN QB . . 8.860 6.089 5.368 6.498 . 0 0 "[ . 1 . 2 . 3 ]" 1
68 1 10 ILE H 1 10 ILE HB . . 2.400 2.444 2.351 2.469 0.069 2 0 "[ . 1 . 2 . 3 ]" 1
69 1 10 ILE H 1 10 ILE MD . . 4.480 2.492 1.918 3.533 . 0 0 "[ . 1 . 2 . 3 ]" 1
70 1 10 ILE H 1 10 ILE QG . . 4.830 3.258 2.629 3.791 . 0 0 "[ . 1 . 2 . 3 ]" 1
71 1 10 ILE H 1 10 ILE MG . . 4.510 3.763 3.726 3.782 . 0 0 "[ . 1 . 2 . 3 ]" 1
72 1 10 ILE H 1 11 GLU H . . 3.240 2.073 1.937 2.413 . 0 0 "[ . 1 . 2 . 3 ]" 1
73 1 10 ILE HA 1 12 ASN H . . 3.890 3.941 3.652 3.973 0.083 28 0 "[ . 1 . 2 . 3 ]" 1
74 1 10 ILE HB 1 11 GLU H . . 3.080 2.537 2.122 2.824 . 0 0 "[ . 1 . 2 . 3 ]" 1
75 1 10 ILE MD 1 11 GLU H . . 4.700 3.785 3.690 3.843 . 0 0 "[ . 1 . 2 . 3 ]" 1
76 1 10 ILE QG 1 11 GLU H . . 6.380 4.346 3.883 4.461 . 0 0 "[ . 1 . 2 . 3 ]" 1
77 1 10 ILE MG 1 11 GLU H . . 4.670 3.342 2.933 3.639 . 0 0 "[ . 1 . 2 . 3 ]" 1
78 1 10 ILE MG 1 11 GLU HA . . 6.530 3.572 3.184 3.823 . 0 0 "[ . 1 . 2 . 3 ]" 1
79 1 11 GLU H 1 11 GLU QB . . 3.770 2.348 2.246 2.463 . 0 0 "[ . 1 . 2 . 3 ]" 1
80 1 11 GLU H 1 11 GLU HG2 . . 3.950 3.507 1.919 3.783 . 0 0 "[ . 1 . 2 . 3 ]" 1
81 1 11 GLU H 1 11 GLU HG3 . . 2.990 2.314 2.064 3.077 0.087 4 0 "[ . 1 . 2 . 3 ]" 1
82 1 11 GLU H 1 12 ASN H . . 3.420 2.755 2.685 2.896 . 0 0 "[ . 1 . 2 . 3 ]" 1
83 1 11 GLU QB 1 12 ASN H . . 3.680 3.118 2.854 3.311 . 0 0 "[ . 1 . 2 . 3 ]" 1
84 1 11 GLU HG2 1 12 ASN H . . 5.500 5.314 4.511 5.550 0.050 29 0 "[ . 1 . 2 . 3 ]" 1
85 1 12 ASN H 1 12 ASN QB . . 3.870 2.788 2.568 3.446 . 0 0 "[ . 1 . 2 . 3 ]" 1
86 1 12 ASN H 1 13 GLY H . . 3.050 2.040 1.759 2.700 . 0 0 "[ . 1 . 2 . 3 ]" 1
87 1 12 ASN H 1 13 GLY QA . . 4.180 3.763 3.548 3.852 . 0 0 "[ . 1 . 2 . 3 ]" 1
88 1 12 ASN H 1 15 GLU QG . . 6.380 5.153 3.802 5.797 . 0 0 "[ . 1 . 2 . 3 ]" 1
89 1 12 ASN QB 1 13 GLY H . . 4.550 2.861 2.185 4.040 . 0 0 "[ . 1 . 2 . 3 ]" 1
90 1 12 ASN QB 1 13 GLY QA . . 6.820 4.015 3.694 4.582 . 0 0 "[ . 1 . 2 . 3 ]" 1
91 1 13 GLY H 1 14 ALA H . . 3.450 2.968 1.767 3.522 0.072 6 0 "[ . 1 . 2 . 3 ]" 1
92 1 14 ALA H 1 15 GLU H . . 3.670 2.998 1.973 3.739 0.069 31 0 "[ . 1 . 2 . 3 ]" 1
93 1 14 ALA MB 1 15 GLU QB . . 6.970 5.008 4.369 5.246 . 0 0 "[ . 1 . 2 . 3 ]" 1
94 1 14 ALA MB 1 17 MET H . . 6.370 4.037 3.457 4.575 . 0 0 "[ . 1 . 2 . 3 ]" 1
95 1 14 ALA MB 1 17 MET HB2 . . 4.390 2.893 2.199 3.620 . 0 0 "[ . 1 . 2 . 3 ]" 1
96 1 14 ALA MB 1 18 ILE H . . 6.530 4.618 3.677 5.379 . 0 0 "[ . 1 . 2 . 3 ]" 1
97 1 15 GLU H 1 15 GLU QB . . 3.430 2.576 2.065 3.158 . 0 0 "[ . 1 . 2 . 3 ]" 1
98 1 15 GLU H 1 15 GLU HG2 . . 3.700 3.008 1.937 3.738 0.038 4 0 "[ . 1 . 2 . 3 ]" 1
99 1 15 GLU H 1 15 GLU QG . . 3.470 2.296 1.917 3.071 . 0 0 "[ . 1 . 2 . 3 ]" 1
100 1 15 GLU H 1 15 GLU HG3 . . 3.700 2.795 1.974 3.779 0.079 25 0 "[ . 1 . 2 . 3 ]" 1
101 1 15 GLU H 1 18 ILE MD . . 6.530 4.215 2.613 5.362 . 0 0 "[ . 1 . 2 . 3 ]" 1
102 1 15 GLU HA 1 16 GLY H . . 2.650 2.239 2.059 2.450 . 0 0 "[ . 1 . 2 . 3 ]" 1
103 1 15 GLU HA 1 17 MET H . . 3.920 3.498 3.205 3.716 . 0 0 "[ . 1 . 2 . 3 ]" 1
104 1 15 GLU HA 1 18 ILE H . . 3.730 3.565 2.943 3.815 0.085 8 0 "[ . 1 . 2 . 3 ]" 1
105 1 15 GLU HA 1 18 ILE HB . . 4.720 4.044 2.829 4.795 0.075 31 0 "[ . 1 . 2 . 3 ]" 1
106 1 15 GLU QB 1 16 GLY H . . 3.400 2.735 2.302 3.033 . 0 0 "[ . 1 . 2 . 3 ]" 1
107 1 15 GLU QB 1 18 ILE HG12 . . 6.380 5.388 4.379 5.789 . 0 0 "[ . 1 . 2 . 3 ]" 1
108 1 15 GLU QG 1 16 GLY H . . 5.080 4.042 3.618 4.571 . 0 0 "[ . 1 . 2 . 3 ]" 1
109 1 15 GLU HG2 1 16 GLY H . . 5.500 4.692 3.755 5.257 . 0 0 "[ . 1 . 2 . 3 ]" 1
110 1 15 GLU HG3 1 16 GLY H . . 5.500 4.563 3.801 5.199 . 0 0 "[ . 1 . 2 . 3 ]" 1
111 1 16 GLY H 1 17 MET H . . 2.900 2.987 2.977 2.996 0.096 15 0 "[ . 1 . 2 . 3 ]" 1
112 1 16 GLY QA 1 18 ILE H . . 4.210 3.852 3.712 3.903 . 0 0 "[ . 1 . 2 . 3 ]" 1
113 1 17 MET H 1 17 MET HB2 . . 2.860 1.968 1.863 2.052 . 0 0 "[ . 1 . 2 . 3 ]" 1
114 1 17 MET H 1 17 MET HB3 . . 2.900 2.928 2.677 2.977 0.077 8 0 "[ . 1 . 2 . 3 ]" 1
115 1 17 MET H 1 17 MET HG2 . . 4.110 4.201 4.192 4.208 0.098 3 0 "[ . 1 . 2 . 3 ]" 1
116 1 17 MET H 1 17 MET HG3 . . 3.730 3.734 3.529 3.810 0.080 11 0 "[ . 1 . 2 . 3 ]" 1
117 1 17 MET H 1 18 ILE H . . 3.050 2.515 2.253 2.699 . 0 0 "[ . 1 . 2 . 3 ]" 1
118 1 17 MET HB2 1 18 ILE H . . 3.330 3.404 3.380 3.413 0.083 17 0 "[ . 1 . 2 . 3 ]" 1
119 1 17 MET HB3 1 18 ILE H . . 3.610 2.849 2.592 3.045 . 0 0 "[ . 1 . 2 . 3 ]" 1
120 1 17 MET HG2 1 18 ILE H . . 5.500 4.581 4.292 4.821 . 0 0 "[ . 1 . 2 . 3 ]" 1
121 1 17 MET HG3 1 18 ILE H . . 5.500 5.052 4.872 5.149 . 0 0 "[ . 1 . 2 . 3 ]" 1
122 1 18 ILE H 1 18 ILE HB . . 2.520 2.507 2.222 2.603 0.083 20 0 "[ . 1 . 2 . 3 ]" 1
123 1 18 ILE H 1 18 ILE MD . . 5.410 2.173 1.694 3.006 . 0 0 "[ . 1 . 2 . 3 ]" 1
124 1 18 ILE H 1 18 ILE HG13 . . 3.860 3.440 2.536 3.935 0.075 28 0 "[ . 1 . 2 . 3 ]" 1
125 1 18 ILE H 1 19 ASP H . . 3.140 2.637 2.093 3.022 . 0 0 "[ . 1 . 2 . 3 ]" 1
126 1 18 ILE HB 1 19 ASP H . . 2.960 2.542 2.022 3.031 0.071 10 0 "[ . 1 . 2 . 3 ]" 1
127 1 18 ILE MD 1 19 ASP H . . 5.130 3.993 3.343 4.324 . 0 0 "[ . 1 . 2 . 3 ]" 1
128 1 18 ILE MG 1 19 ASP H . . 4.390 3.386 2.792 3.664 . 0 0 "[ . 1 . 2 . 3 ]" 1
129 1 19 ASP QB 1 20 GLY H . . 4.390 3.091 2.070 4.039 . 0 0 "[ . 1 . 2 . 3 ]" 1
stop_
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