NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
431899 |
2jrd   |
15390 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2jrd
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 148
_Distance_constraint_stats_list.Viol_count 411
_Distance_constraint_stats_list.Viol_total 2152.214
_Distance_constraint_stats_list.Viol_max 0.859
_Distance_constraint_stats_list.Viol_rms 0.0805
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0162
_Distance_constraint_stats_list.Viol_average_violations_only 0.1746
_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 6.875 0.236 18 0 "[ . 1 . 2 . 3]"
1 2 LEU 10.878 0.177 1 0 "[ . 1 . 2 . 3]"
1 3 PHE 48.725 0.859 4 30 [***+********************-*****]
1 4 GLY 7.258 0.248 7 0 "[ . 1 . 2 . 3]"
1 5 ALA 1.589 0.057 11 0 "[ . 1 . 2 . 3]"
1 6 ILE 0.235 0.010 13 0 "[ . 1 . 2 . 3]"
1 7 ALA 24.724 0.859 4 30 [***+********************-*****]
1 8 GLY 0.027 0.005 4 0 "[ . 1 . 2 . 3]"
1 9 ALA 0.027 0.005 4 0 "[ . 1 . 2 . 3]"
1 10 ILE 6.040 0.121 28 0 "[ . 1 . 2 . 3]"
1 11 GLU 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 12 ASN 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 13 GLY 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 14 TRP 2.911 0.121 28 0 "[ . 1 . 2 . 3]"
1 15 GLU 0.187 0.079 17 0 "[ . 1 . 2 . 3]"
1 16 GLY 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 17 MET 9.181 0.430 5 0 "[ . 1 . 2 . 3]"
1 18 ILE 4.794 0.264 30 0 "[ . 1 . 2 . 3]"
1 19 ASP 3.609 0.595 29 6 "[ - 1 *. **2 *. +3]"
1 20 GLY 3.817 0.595 29 6 "[ - 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 H1 1 3 PHE H . . 4.310 3.600 2.812 4.078 . 0 0 "[ . 1 . 2 . 3]" 1
2 1 1 GLY HA2 1 3 PHE H . . 4.540 4.769 4.766 4.776 0.236 18 0 "[ . 1 . 2 . 3]" 1
3 1 1 GLY HA3 1 2 LEU H . . 3.210 3.013 2.846 3.060 . 0 0 "[ . 1 . 2 . 3]" 1
4 1 2 LEU H 1 2 LEU HB2 . . 2.740 2.209 2.164 2.233 . 0 0 "[ . 1 . 2 . 3]" 1
5 1 2 LEU H 1 2 LEU HB3 . . 2.720 2.782 2.770 2.801 0.081 13 0 "[ . 1 . 2 . 3]" 1
6 1 2 LEU H 1 2 LEU MD1 . . 5.820 3.737 3.623 3.835 . 0 0 "[ . 1 . 2 . 3]" 1
7 1 2 LEU H 1 3 PHE H . . 3.490 2.536 2.483 2.599 . 0 0 "[ . 1 . 2 . 3]" 1
8 1 2 LEU HA 1 2 LEU MD1 . . 3.780 2.631 1.934 2.840 . 0 0 "[ . 1 . 2 . 3]" 1
9 1 2 LEU HA 1 2 LEU MD2 . . 4.240 3.728 3.640 3.792 . 0 0 "[ . 1 . 2 . 3]" 1
10 1 2 LEU HA 1 3 PHE H . . 3.450 3.623 3.615 3.627 0.177 1 0 "[ . 1 . 2 . 3]" 1
11 1 2 LEU HA 1 4 GLY H . . 3.950 3.719 3.703 3.739 . 0 0 "[ . 1 . 2 . 3]" 1
12 1 2 LEU HA 1 5 ALA H . . 2.990 3.043 3.034 3.047 0.057 11 0 "[ . 1 . 2 . 3]" 1
13 1 2 LEU HA 1 5 ALA MB . . 3.430 2.573 2.434 2.715 . 0 0 "[ . 1 . 2 . 3]" 1
14 1 2 LEU HB2 1 3 PHE H . . 3.480 3.555 3.545 3.572 0.092 13 0 "[ . 1 . 2 . 3]" 1
15 1 2 LEU HB3 1 2 LEU MD2 . . 3.460 2.080 1.964 2.296 . 0 0 "[ . 1 . 2 . 3]" 1
16 1 2 LEU HB3 1 3 PHE H . . 2.940 2.581 2.537 2.664 . 0 0 "[ . 1 . 2 . 3]" 1
17 1 2 LEU HB3 1 3 PHE QD . . 7.620 4.955 4.617 5.238 . 0 0 "[ . 1 . 2 . 3]" 1
18 1 2 LEU MD1 1 3 PHE H . . 6.470 4.884 4.651 4.948 . 0 0 "[ . 1 . 2 . 3]" 1
19 1 2 LEU MD2 1 3 PHE H . . 5.820 4.130 3.996 4.487 . 0 0 "[ . 1 . 2 . 3]" 1
20 1 3 PHE H 1 3 PHE HB2 . . 2.690 1.948 1.946 1.951 . 0 0 "[ . 1 . 2 . 3]" 1
21 1 3 PHE H 1 3 PHE HB3 . . 2.810 2.892 2.888 2.895 0.085 7 0 "[ . 1 . 2 . 3]" 1
22 1 3 PHE H 1 4 GLY H . . 2.880 2.818 2.805 2.826 . 0 0 "[ . 1 . 2 . 3]" 1
23 1 3 PHE H 1 5 ALA H . . 4.610 4.195 4.184 4.206 . 0 0 "[ . 1 . 2 . 3]" 1
24 1 3 PHE HA 1 4 GLY H . . 3.540 3.525 3.522 3.528 . 0 0 "[ . 1 . 2 . 3]" 1
25 1 3 PHE HA 1 6 ILE H . . 3.480 3.357 3.349 3.362 . 0 0 "[ . 1 . 2 . 3]" 1
26 1 3 PHE HA 1 6 ILE HG12 . . 5.500 3.937 3.921 3.968 . 0 0 "[ . 1 . 2 . 3]" 1
27 1 3 PHE HA 1 6 ILE MG . . 5.170 4.062 4.037 4.100 . 0 0 "[ . 1 . 2 . 3]" 1
28 1 3 PHE HA 1 7 ALA H . . 3.940 4.764 4.708 4.799 0.859 4 30 [***+********************-*****] 1
29 1 3 PHE HB2 1 4 GLY H . . 3.440 3.682 3.679 3.688 0.248 7 0 "[ . 1 . 2 . 3]" 1
30 1 3 PHE HB3 1 4 GLY H . . 3.250 2.996 2.978 3.009 . 0 0 "[ . 1 . 2 . 3]" 1
31 1 3 PHE QD 1 4 GLY H . . 7.620 4.473 4.387 4.665 . 0 0 "[ . 1 . 2 . 3]" 1
32 1 3 PHE QD 1 6 ILE HA . . 7.590 6.847 6.627 7.053 . 0 0 "[ . 1 . 2 . 3]" 1
33 1 3 PHE QD 1 6 ILE HB . . 7.620 4.295 3.906 4.659 . 0 0 "[ . 1 . 2 . 3]" 1
34 1 3 PHE QD 1 6 ILE MD . . 6.940 3.459 2.420 3.812 . 0 0 "[ . 1 . 2 . 3]" 1
35 1 3 PHE QD 1 6 ILE MG . . 7.530 4.806 4.468 4.998 . 0 0 "[ . 1 . 2 . 3]" 1
36 1 3 PHE QD 1 7 ALA MB . . 7.690 4.947 4.567 5.765 . 0 0 "[ . 1 . 2 . 3]" 1
37 1 4 GLY QA 1 7 ALA MB . . 5.620 3.257 3.173 3.344 . 0 0 "[ . 1 . 2 . 3]" 1
38 1 5 ALA H 1 5 ALA MB . . 3.340 2.100 1.996 2.212 . 0 0 "[ . 1 . 2 . 3]" 1
39 1 5 ALA HA 1 7 ALA H . . 4.050 3.954 3.951 3.956 . 0 0 "[ . 1 . 2 . 3]" 1
40 1 6 ILE H 1 6 ILE HB . . 2.630 2.556 2.554 2.559 . 0 0 "[ . 1 . 2 . 3]" 1
41 1 6 ILE H 1 6 ILE MD . . 4.130 3.594 3.589 3.596 . 0 0 "[ . 1 . 2 . 3]" 1
42 1 6 ILE H 1 6 ILE HG12 . . 2.830 2.825 2.821 2.827 . 0 0 "[ . 1 . 2 . 3]" 1
43 1 6 ILE H 1 6 ILE HG13 . . 3.740 1.900 1.898 1.901 . 0 0 "[ . 1 . 2 . 3]" 1
44 1 6 ILE H 1 6 ILE MG . . 4.250 3.709 3.708 3.710 . 0 0 "[ . 1 . 2 . 3]" 1
45 1 6 ILE HA 1 6 ILE MD . . 4.390 3.723 3.714 3.728 . 0 0 "[ . 1 . 2 . 3]" 1
46 1 6 ILE HA 1 6 ILE HG12 . . 3.340 2.444 2.439 2.446 . 0 0 "[ . 1 . 2 . 3]" 1
47 1 6 ILE HA 1 6 ILE HG13 . . 3.220 3.228 3.225 3.230 0.010 13 0 "[ . 1 . 2 . 3]" 1
48 1 6 ILE HA 1 6 ILE MG . . 3.630 2.408 2.356 2.455 . 0 0 "[ . 1 . 2 . 3]" 1
49 1 6 ILE HA 1 9 ALA H . . 3.820 3.245 3.056 3.319 . 0 0 "[ . 1 . 2 . 3]" 1
50 1 6 ILE HA 1 9 ALA MB . . 4.330 3.104 2.778 3.304 . 0 0 "[ . 1 . 2 . 3]" 1
51 1 6 ILE HB 1 6 ILE MD . . 3.430 2.442 2.419 2.509 . 0 0 "[ . 1 . 2 . 3]" 1
52 1 6 ILE HB 1 7 ALA H . . 2.920 2.785 2.776 2.790 . 0 0 "[ . 1 . 2 . 3]" 1
53 1 6 ILE HG12 1 7 ALA H . . 5.330 4.920 4.918 4.922 . 0 0 "[ . 1 . 2 . 3]" 1
54 1 6 ILE HG13 1 7 ALA H . . 5.720 4.220 4.217 4.225 . 0 0 "[ . 1 . 2 . 3]" 1
55 1 6 ILE MG 1 7 ALA H . . 4.150 3.672 3.625 3.702 . 0 0 "[ . 1 . 2 . 3]" 1
56 1 7 ALA H 1 7 ALA MB . . 3.540 2.060 1.937 2.165 . 0 0 "[ . 1 . 2 . 3]" 1
57 1 7 ALA HA 1 10 ILE MD . . 4.100 2.497 2.418 2.757 . 0 0 "[ . 1 . 2 . 3]" 1
58 1 7 ALA HA 1 10 ILE HG12 . . 5.750 3.725 3.607 4.122 . 0 0 "[ . 1 . 2 . 3]" 1
59 1 7 ALA HA 1 10 ILE HG13 . . 4.820 2.178 2.036 2.651 . 0 0 "[ . 1 . 2 . 3]" 1
60 1 7 ALA HA 1 10 ILE MG . . 4.120 3.319 3.299 3.344 . 0 0 "[ . 1 . 2 . 3]" 1
61 1 7 ALA MB 1 8 GLY H . . 3.490 2.749 2.675 2.844 . 0 0 "[ . 1 . 2 . 3]" 1
62 1 7 ALA MB 1 9 ALA H . . 6.400 4.547 4.514 4.606 . 0 0 "[ . 1 . 2 . 3]" 1
63 1 8 GLY H 1 9 ALA H . . 2.800 2.773 2.686 2.805 0.005 4 0 "[ . 1 . 2 . 3]" 1
64 1 9 ALA H 1 9 ALA MB . . 3.520 2.147 2.019 2.227 . 0 0 "[ . 1 . 2 . 3]" 1
65 1 9 ALA H 1 10 ILE H . . 2.500 2.293 2.285 2.314 . 0 0 "[ . 1 . 2 . 3]" 1
66 1 9 ALA H 1 10 ILE MD . . 6.530 5.316 5.204 5.360 . 0 0 "[ . 1 . 2 . 3]" 1
67 1 9 ALA H 1 10 ILE MG . . 6.530 5.510 5.506 5.525 . 0 0 "[ . 1 . 2 . 3]" 1
68 1 9 ALA MB 1 10 ILE QG . . 5.520 3.604 3.508 3.697 . 0 0 "[ . 1 . 2 . 3]" 1
69 1 9 ALA MB 1 11 GLU H . . 4.990 4.224 4.197 4.336 . 0 0 "[ . 1 . 2 . 3]" 1
70 1 9 ALA MB 1 14 TRP H . . 6.400 5.935 5.622 6.055 . 0 0 "[ . 1 . 2 . 3]" 1
71 1 10 ILE H 1 10 ILE HB . . 2.630 2.389 2.380 2.437 . 0 0 "[ . 1 . 2 . 3]" 1
72 1 10 ILE H 1 10 ILE MD . . 4.580 3.818 3.753 3.829 . 0 0 "[ . 1 . 2 . 3]" 1
73 1 10 ILE H 1 10 ILE HG12 . . 3.030 2.974 2.936 2.981 . 0 0 "[ . 1 . 2 . 3]" 1
74 1 10 ILE HA 1 10 ILE MD . . 4.210 3.554 3.542 3.617 . 0 0 "[ . 1 . 2 . 3]" 1
75 1 10 ILE HA 1 10 ILE HG12 . . 3.650 2.245 2.236 2.297 . 0 0 "[ . 1 . 2 . 3]" 1
76 1 10 ILE HA 1 10 ILE HG13 . . 3.110 3.214 3.210 3.218 0.108 19 0 "[ . 1 . 2 . 3]" 1
77 1 10 ILE HA 1 10 ILE MG . . 3.320 2.545 2.509 2.560 . 0 0 "[ . 1 . 2 . 3]" 1
78 1 10 ILE HA 1 13 GLY QA . . 3.310 2.441 2.397 2.593 . 0 0 "[ . 1 . 2 . 3]" 1
79 1 10 ILE HA 1 14 TRP H . . 4.220 3.350 3.038 3.438 . 0 0 "[ . 1 . 2 . 3]" 1
80 1 10 ILE HA 1 14 TRP QB . . 5.250 4.360 3.789 4.494 . 0 0 "[ . 1 . 2 . 3]" 1
81 1 10 ILE HA 1 14 TRP HE3 . . 5.410 5.507 5.495 5.531 0.121 28 0 "[ . 1 . 2 . 3]" 1
82 1 10 ILE MG 1 11 GLU H . . 4.580 3.608 3.593 3.653 . 0 0 "[ . 1 . 2 . 3]" 1
83 1 10 ILE MG 1 14 TRP HE3 . . 5.210 4.187 3.615 4.263 . 0 0 "[ . 1 . 2 . 3]" 1
84 1 11 GLU H 1 11 GLU QB . . 3.850 2.177 2.003 2.397 . 0 0 "[ . 1 . 2 . 3]" 1
85 1 11 GLU H 1 11 GLU HG2 . . 3.970 3.055 2.569 3.776 . 0 0 "[ . 1 . 2 . 3]" 1
86 1 11 GLU H 1 11 GLU HG3 . . 4.820 3.365 2.248 4.340 . 0 0 "[ . 1 . 2 . 3]" 1
87 1 11 GLU H 1 12 ASN H . . 2.830 2.747 2.730 2.788 . 0 0 "[ . 1 . 2 . 3]" 1
88 1 11 GLU HA 1 11 GLU HG3 . . 3.780 3.428 2.812 3.636 . 0 0 "[ . 1 . 2 . 3]" 1
89 1 11 GLU QB 1 12 ASN H . . 4.100 3.199 3.011 3.628 . 0 0 "[ . 1 . 2 . 3]" 1
90 1 12 ASN H 1 12 ASN HD21 . . 5.600 4.068 2.564 4.961 . 0 0 "[ . 1 . 2 . 3]" 1
91 1 12 ASN H 1 12 ASN HD22 . . 5.620 4.650 3.267 5.496 . 0 0 "[ . 1 . 2 . 3]" 1
92 1 12 ASN H 1 13 GLY H . . 3.100 1.673 1.662 1.677 . 0 0 "[ . 1 . 2 . 3]" 1
93 1 12 ASN QB 1 13 GLY H . . 4.630 3.515 3.208 3.825 . 0 0 "[ . 1 . 2 . 3]" 1
94 1 13 GLY QA 1 14 TRP QB . . 5.150 4.344 4.256 4.364 . 0 0 "[ . 1 . 2 . 3]" 1
95 1 14 TRP H 1 14 TRP QB . . 3.840 2.008 1.993 2.037 . 0 0 "[ . 1 . 2 . 3]" 1
96 1 14 TRP H 1 14 TRP HD1 . . 5.120 5.078 5.055 5.105 . 0 0 "[ . 1 . 2 . 3]" 1
97 1 14 TRP H 1 15 GLU H . . 3.670 2.600 2.396 2.697 . 0 0 "[ . 1 . 2 . 3]" 1
98 1 14 TRP HA 1 14 TRP HD1 . . 4.920 3.586 3.119 3.666 . 0 0 "[ . 1 . 2 . 3]" 1
99 1 14 TRP HA 1 17 MET QB . . 4.340 2.754 2.081 3.471 . 0 0 "[ . 1 . 2 . 3]" 1
100 1 14 TRP QB 1 15 GLU H . . 4.270 3.342 2.661 3.555 . 0 0 "[ . 1 . 2 . 3]" 1
101 1 14 TRP HD1 1 15 GLU H . . 4.990 4.460 4.155 4.762 . 0 0 "[ . 1 . 2 . 3]" 1
102 1 14 TRP HD1 1 15 GLU HA . . 4.770 3.886 3.593 4.360 . 0 0 "[ . 1 . 2 . 3]" 1
103 1 14 TRP HD1 1 15 GLU QB . . 6.130 5.458 5.133 5.732 . 0 0 "[ . 1 . 2 . 3]" 1
104 1 14 TRP HD1 1 18 ILE HA . . 5.400 3.957 3.412 4.983 . 0 0 "[ . 1 . 2 . 3]" 1
105 1 14 TRP HD1 1 18 ILE MD . . 5.920 3.404 2.363 3.715 . 0 0 "[ . 1 . 2 . 3]" 1
106 1 14 TRP HD1 1 18 ILE MG . . 6.430 4.762 4.313 5.462 . 0 0 "[ . 1 . 2 . 3]" 1
107 1 14 TRP HE1 1 18 ILE MD . . 5.490 1.944 1.742 2.106 . 0 0 "[ . 1 . 2 . 3]" 1
108 1 14 TRP HE1 1 18 ILE MG . . 6.370 3.747 3.421 4.424 . 0 0 "[ . 1 . 2 . 3]" 1
109 1 14 TRP HE3 1 15 GLU HA . . 5.610 5.403 5.144 5.504 . 0 0 "[ . 1 . 2 . 3]" 1
110 1 14 TRP HE3 1 18 ILE MD . . 6.420 5.143 4.945 5.313 . 0 0 "[ . 1 . 2 . 3]" 1
111 1 14 TRP HZ2 1 18 ILE MD . . 5.500 2.746 2.361 3.029 . 0 0 "[ . 1 . 2 . 3]" 1
112 1 14 TRP HZ2 1 18 ILE MG . . 6.180 5.110 4.954 5.167 . 0 0 "[ . 1 . 2 . 3]" 1
113 1 15 GLU H 1 15 GLU QB . . 3.490 2.123 2.006 2.345 . 0 0 "[ . 1 . 2 . 3]" 1
114 1 15 GLU H 1 15 GLU QG . . 4.880 3.623 2.359 3.985 . 0 0 "[ . 1 . 2 . 3]" 1
115 1 15 GLU H 1 16 GLY H . . 3.120 2.876 2.793 3.069 . 0 0 "[ . 1 . 2 . 3]" 1
116 1 15 GLU HA 1 18 ILE H . . 3.640 3.434 2.938 3.719 0.079 17 0 "[ . 1 . 2 . 3]" 1
117 1 15 GLU HA 1 18 ILE HB . . 3.980 3.038 2.416 3.618 . 0 0 "[ . 1 . 2 . 3]" 1
118 1 15 GLU HA 1 18 ILE MD . . 4.920 2.270 1.965 3.076 . 0 0 "[ . 1 . 2 . 3]" 1
119 1 15 GLU HA 1 18 ILE HG13 . . 5.250 2.027 1.995 2.454 . 0 0 "[ . 1 . 2 . 3]" 1
120 1 15 GLU HA 1 18 ILE MG . . 5.930 3.981 3.661 4.324 . 0 0 "[ . 1 . 2 . 3]" 1
121 1 15 GLU QB 1 16 GLY H . . 4.470 2.958 2.360 3.691 . 0 0 "[ . 1 . 2 . 3]" 1
122 1 15 GLU QG 1 16 GLY H . . 6.220 4.078 2.097 4.683 . 0 0 "[ . 1 . 2 . 3]" 1
123 1 16 GLY H 1 18 ILE H . . 4.470 3.796 3.546 3.985 . 0 0 "[ . 1 . 2 . 3]" 1
124 1 16 GLY HA2 1 19 ASP QB . . 5.720 4.251 3.473 4.895 . 0 0 "[ . 1 . 2 . 3]" 1
125 1 16 GLY HA3 1 19 ASP QB . . 6.640 5.457 4.794 5.715 . 0 0 "[ . 1 . 2 . 3]" 1
126 1 17 MET H 1 17 MET QB . . 3.610 2.111 1.976 2.352 . 0 0 "[ . 1 . 2 . 3]" 1
127 1 17 MET H 1 17 MET HG2 . . 3.820 3.664 2.587 4.250 0.430 5 0 "[ . 1 . 2 . 3]" 1
128 1 17 MET H 1 17 MET HG3 . . 4.010 3.368 2.494 4.271 0.261 6 0 "[ . 1 . 2 . 3]" 1
129 1 17 MET H 1 18 ILE H . . 2.980 2.530 2.173 2.674 . 0 0 "[ . 1 . 2 . 3]" 1
130 1 17 MET HA 1 17 MET HG2 . . 3.890 2.433 2.011 4.222 0.332 25 0 "[ . 1 . 2 . 3]" 1
131 1 17 MET HA 1 17 MET HG3 . . 4.210 3.145 2.280 3.700 . 0 0 "[ . 1 . 2 . 3]" 1
132 1 17 MET HA 1 18 ILE H . . 3.250 3.392 3.390 3.393 0.143 18 0 "[ . 1 . 2 . 3]" 1
133 1 17 MET HA 1 19 ASP H . . 4.760 4.482 3.660 4.762 0.002 9 0 "[ . 1 . 2 . 3]" 1
134 1 17 MET QB 1 18 ILE H . . 4.490 3.318 3.261 3.836 . 0 0 "[ . 1 . 2 . 3]" 1
135 1 18 ILE H 1 18 ILE HB . . 2.710 2.295 2.144 2.491 . 0 0 "[ . 1 . 2 . 3]" 1
136 1 18 ILE H 1 18 ILE MD . . 5.320 3.826 3.185 3.996 . 0 0 "[ . 1 . 2 . 3]" 1
137 1 18 ILE H 1 18 ILE HG12 . . 3.840 3.280 1.933 3.678 . 0 0 "[ . 1 . 2 . 3]" 1
138 1 18 ILE H 1 18 ILE HG13 . . 3.470 2.452 2.221 3.403 . 0 0 "[ . 1 . 2 . 3]" 1
139 1 18 ILE H 1 18 ILE MG . . 4.330 3.671 3.588 3.719 . 0 0 "[ . 1 . 2 . 3]" 1
140 1 18 ILE H 1 19 ASP H . . 2.880 2.718 2.354 2.931 0.051 12 0 "[ . 1 . 2 . 3]" 1
141 1 18 ILE HA 1 18 ILE MD . . 4.410 3.594 2.116 3.712 . 0 0 "[ . 1 . 2 . 3]" 1
142 1 18 ILE HB 1 19 ASP H . . 3.050 2.519 2.257 3.050 . 0 0 "[ . 1 . 2 . 3]" 1
143 1 18 ILE MD 1 19 ASP H . . 6.530 4.617 4.432 5.048 . 0 0 "[ . 1 . 2 . 3]" 1
144 1 18 ILE MG 1 19 ASP H . . 4.530 3.063 2.657 3.551 . 0 0 "[ . 1 . 2 . 3]" 1
145 1 18 ILE MG 1 19 ASP HA . . 5.250 3.329 2.899 4.287 . 0 0 "[ . 1 . 2 . 3]" 1
146 1 18 ILE MG 1 19 ASP QB . . 7.800 4.004 3.488 4.635 . 0 0 "[ . 1 . 2 . 3]" 1
147 1 18 ILE MG 1 20 GLY H . . 5.440 4.527 1.974 5.704 0.264 30 0 "[ . 1 . 2 . 3]" 1
148 1 19 ASP HA 1 20 GLY H . . 3.060 2.633 2.252 3.655 0.595 29 6 "[ - 1 *. **2 *. +3]" 1
stop_
save_
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