NMR Restraints Grid
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NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
406452 |
1xoo   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1xoo
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 140
_Distance_constraint_stats_list.Viol_count 341
_Distance_constraint_stats_list.Viol_total 434.023
_Distance_constraint_stats_list.Viol_max 0.090
_Distance_constraint_stats_list.Viol_rms 0.0221
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0078
_Distance_constraint_stats_list.Viol_average_violations_only 0.0636
_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 SER 1.501 0.080 3 0 "[ . 1 . 2]"
1 2 LEU 2.691 0.085 3 0 "[ . 1 . 2]"
1 3 PHE 6.810 0.090 14 0 "[ . 1 . 2]"
1 4 GLY 1.754 0.090 14 0 "[ . 1 . 2]"
1 5 ALA 0.979 0.072 13 0 "[ . 1 . 2]"
1 6 ILE 3.394 0.090 3 0 "[ . 1 . 2]"
1 7 ALA 2.436 0.090 3 0 "[ . 1 . 2]"
1 8 GLY 0.640 0.063 15 0 "[ . 1 . 2]"
1 9 PHE 0.000 0.000 . 0 "[ . 1 . 2]"
1 10 ILE 0.717 0.068 16 0 "[ . 1 . 2]"
1 11 GLU 1.282 0.076 6 0 "[ . 1 . 2]"
1 12 ASN 0.243 0.050 4 0 "[ . 1 . 2]"
1 13 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 14 TRP 4.120 0.089 5 0 "[ . 1 . 2]"
1 15 GLU 4.071 0.089 5 0 "[ . 1 . 2]"
1 16 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 17 MET 1.740 0.090 16 0 "[ . 1 . 2]"
1 18 ILE 3.530 0.090 16 0 "[ . 1 . 2]"
1 19 ASP 1.507 0.082 10 0 "[ . 1 . 2]"
1 20 GLY 1.282 0.082 10 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 SER HA 1 2 LEU H . . 3.300 2.415 2.388 2.459 . 0 0 "[ . 1 . 2]" 1
2 1 1 SER HA 1 3 PHE H . . 3.980 4.055 4.050 4.060 0.080 3 0 "[ . 1 . 2]" 1
3 1 1 SER HB2 1 2 LEU H . . 2.860 2.594 2.529 2.670 . 0 0 "[ . 1 . 2]" 1
4 1 1 SER HB2 1 3 PHE H . . 4.540 2.526 2.487 2.591 . 0 0 "[ . 1 . 2]" 1
5 1 1 SER HB3 1 2 LEU H . . 4.230 3.885 3.845 3.930 . 0 0 "[ . 1 . 2]" 1
6 1 1 SER HB3 1 3 PHE H . . 4.630 4.162 4.085 4.223 . 0 0 "[ . 1 . 2]" 1
7 1 2 LEU H 1 2 LEU HB2 . . 2.740 2.175 2.118 2.248 . 0 0 "[ . 1 . 2]" 1
8 1 2 LEU H 1 2 LEU HB3 . . 2.830 2.752 2.588 2.886 0.056 8 0 "[ . 1 . 2]" 1
9 1 2 LEU H 1 3 PHE H . . 3.360 2.571 2.544 2.601 . 0 0 "[ . 1 . 2]" 1
10 1 2 LEU HA 1 2 LEU MD2 . . 4.020 3.122 2.679 3.408 . 0 0 "[ . 1 . 2]" 1
11 1 2 LEU HA 1 5 ALA H . . 2.990 3.037 2.966 3.062 0.072 13 0 "[ . 1 . 2]" 1
12 1 2 LEU HA 1 5 ALA MB . . 3.430 2.463 2.320 2.688 . 0 0 "[ . 1 . 2]" 1
13 1 2 LEU HB2 1 2 LEU MD2 . . 3.550 3.029 2.123 3.100 . 0 0 "[ . 1 . 2]" 1
14 1 2 LEU HB2 1 3 PHE H . . 3.580 3.653 3.640 3.665 0.085 3 0 "[ . 1 . 2]" 1
15 1 2 LEU HB3 1 2 LEU MD2 . . 3.460 2.213 2.174 2.573 . 0 0 "[ . 1 . 2]" 1
16 1 2 LEU HB3 1 3 PHE H . . 3.110 2.774 2.585 2.959 . 0 0 "[ . 1 . 2]" 1
17 1 2 LEU MD2 1 3 PHE H . . 6.190 3.916 3.517 4.736 . 0 0 "[ . 1 . 2]" 1
18 1 3 PHE H 1 3 PHE HB2 . . 2.680 2.223 2.158 2.258 . 0 0 "[ . 1 . 2]" 1
19 1 3 PHE H 1 3 PHE HB3 . . 2.900 2.924 2.856 2.973 0.073 3 0 "[ . 1 . 2]" 1
20 1 3 PHE H 1 4 GLY H . . 2.830 2.648 2.596 2.741 . 0 0 "[ . 1 . 2]" 1
21 1 3 PHE H 1 5 ALA H . . 4.420 3.990 3.919 4.040 . 0 0 "[ . 1 . 2]" 1
22 1 3 PHE HA 1 4 GLY H . . 3.580 3.509 3.498 3.526 . 0 0 "[ . 1 . 2]" 1
23 1 3 PHE HA 1 6 ILE H . . 3.080 3.156 3.131 3.164 0.084 9 0 "[ . 1 . 2]" 1
24 1 3 PHE HA 1 6 ILE MD . . 3.610 2.556 2.437 2.655 . 0 0 "[ . 1 . 2]" 1
25 1 3 PHE HA 1 6 ILE HG13 . . 5.500 3.816 3.640 4.150 . 0 0 "[ . 1 . 2]" 1
26 1 3 PHE HA 1 7 ALA H . . 3.920 3.567 3.221 3.735 . 0 0 "[ . 1 . 2]" 1
27 1 3 PHE HB2 1 4 GLY H . . 3.240 3.328 3.325 3.330 0.090 14 0 "[ . 1 . 2]" 1
28 1 3 PHE HB3 1 4 GLY H . . 3.110 2.352 2.271 2.506 . 0 0 "[ . 1 . 2]" 1
29 1 3 PHE QD 1 6 ILE HA . . 7.620 6.649 6.422 6.845 . 0 0 "[ . 1 . 2]" 1
30 1 3 PHE QD 1 6 ILE HB . . 7.620 4.249 4.001 4.401 . 0 0 "[ . 1 . 2]" 1
31 1 3 PHE QD 1 7 ALA MB . . 7.660 2.681 2.496 2.927 . 0 0 "[ . 1 . 2]" 1
32 1 5 ALA H 1 6 ILE MD . . 6.530 5.146 4.490 5.385 . 0 0 "[ . 1 . 2]" 1
33 1 5 ALA MB 1 9 PHE QD . . 8.650 5.747 5.069 6.074 . 0 0 "[ . 1 . 2]" 1
34 1 6 ILE H 1 6 ILE MD . . 4.200 3.415 3.219 3.499 . 0 0 "[ . 1 . 2]" 1
35 1 6 ILE H 1 6 ILE MG . . 4.200 3.661 3.654 3.663 . 0 0 "[ . 1 . 2]" 1
36 1 6 ILE HA 1 6 ILE MD . . 4.390 3.808 3.800 3.817 . 0 0 "[ . 1 . 2]" 1
37 1 6 ILE HA 1 6 ILE HG13 . . 2.800 2.762 2.676 2.842 0.042 1 0 "[ . 1 . 2]" 1
38 1 6 ILE HA 1 6 ILE MG . . 3.430 2.435 2.402 2.532 . 0 0 "[ . 1 . 2]" 1
39 1 6 ILE HA 1 7 ALA H . . 3.330 3.418 3.415 3.420 0.090 3 0 "[ . 1 . 2]" 1
40 1 6 ILE HA 1 9 PHE QB . . 4.300 3.498 3.392 3.578 . 0 0 "[ . 1 . 2]" 1
41 1 6 ILE HA 1 9 PHE QD . . 6.410 3.363 2.591 3.850 . 0 0 "[ . 1 . 2]" 1
42 1 6 ILE HB 1 7 ALA H . . 2.620 2.137 1.960 2.215 . 0 0 "[ . 1 . 2]" 1
43 1 6 ILE MD 1 7 ALA H . . 6.060 4.145 3.883 4.230 . 0 0 "[ . 1 . 2]" 1
44 1 6 ILE MG 1 7 ALA H . . 4.050 2.399 2.263 2.461 . 0 0 "[ . 1 . 2]" 1
45 1 7 ALA H 1 7 ALA MB . . 3.430 2.241 2.230 2.255 . 0 0 "[ . 1 . 2]" 1
46 1 7 ALA H 1 8 GLY H . . 2.930 2.929 2.711 2.993 0.063 15 0 "[ . 1 . 2]" 1
47 1 7 ALA HA 1 10 ILE MD . . 3.740 2.882 2.840 2.968 . 0 0 "[ . 1 . 2]" 1
48 1 7 ALA HA 1 10 ILE HG13 . . 4.540 4.381 4.211 4.579 0.039 3 0 "[ . 1 . 2]" 1
49 1 7 ALA HA 1 10 ILE MG . . 3.740 2.815 2.624 2.964 . 0 0 "[ . 1 . 2]" 1
50 1 7 ALA MB 1 8 GLY H . . 3.430 2.674 2.514 2.723 . 0 0 "[ . 1 . 2]" 1
51 1 7 ALA MB 1 9 PHE QD . . 8.650 6.033 5.805 6.239 . 0 0 "[ . 1 . 2]" 1
52 1 9 PHE H 1 9 PHE QB . . 3.490 2.132 2.062 2.179 . 0 0 "[ . 1 . 2]" 1
53 1 9 PHE HA 1 12 ASN QB . . 4.890 3.887 3.128 4.306 . 0 0 "[ . 1 . 2]" 1
54 1 9 PHE QB 1 10 ILE H . . 3.900 2.973 2.694 3.218 . 0 0 "[ . 1 . 2]" 1
55 1 9 PHE QD 1 10 ILE H . . 6.940 3.160 2.986 3.330 . 0 0 "[ . 1 . 2]" 1
56 1 9 PHE QD 1 10 ILE HA . . 6.470 3.837 3.590 4.050 . 0 0 "[ . 1 . 2]" 1
57 1 9 PHE QD 1 10 ILE HB . . 7.620 3.961 3.786 4.221 . 0 0 "[ . 1 . 2]" 1
58 1 9 PHE QD 1 10 ILE HG12 . . 6.570 4.277 3.964 4.862 . 0 0 "[ . 1 . 2]" 1
59 1 9 PHE QD 1 10 ILE HG13 . . 7.160 2.610 2.299 3.234 . 0 0 "[ . 1 . 2]" 1
60 1 9 PHE QD 1 10 ILE MG . . 6.760 4.917 4.776 5.112 . 0 0 "[ . 1 . 2]" 1
61 1 9 PHE QD 1 11 GLU H . . 7.620 5.514 5.408 5.660 . 0 0 "[ . 1 . 2]" 1
62 1 9 PHE QD 1 14 TRP H . . 7.620 5.506 5.014 6.437 . 0 0 "[ . 1 . 2]" 1
63 1 10 ILE H 1 10 ILE MD . . 4.260 3.415 3.144 3.511 . 0 0 "[ . 1 . 2]" 1
64 1 10 ILE H 1 10 ILE HG13 . . 3.420 2.830 2.693 3.045 . 0 0 "[ . 1 . 2]" 1
65 1 10 ILE H 1 10 ILE MG . . 3.860 3.350 3.314 3.366 . 0 0 "[ . 1 . 2]" 1
66 1 10 ILE HA 1 10 ILE MD . . 4.200 3.663 3.653 3.667 . 0 0 "[ . 1 . 2]" 1
67 1 10 ILE HA 1 10 ILE HG12 . . 3.520 2.433 2.318 2.599 . 0 0 "[ . 1 . 2]" 1
68 1 10 ILE HA 1 10 ILE HG13 . . 3.110 2.322 2.220 2.410 . 0 0 "[ . 1 . 2]" 1
69 1 10 ILE HA 1 10 ILE MG . . 3.430 2.879 2.841 2.913 . 0 0 "[ . 1 . 2]" 1
70 1 10 ILE HA 1 14 TRP H . . 4.110 2.733 2.448 3.627 . 0 0 "[ . 1 . 2]" 1
71 1 10 ILE HA 1 14 TRP HE3 . . 5.500 5.360 4.297 5.568 0.068 16 0 "[ . 1 . 2]" 1
72 1 10 ILE HB 1 10 ILE MD . . 3.430 2.290 2.226 2.361 . 0 0 "[ . 1 . 2]" 1
73 1 10 ILE MD 1 14 TRP HD1 . . 5.130 4.223 4.183 4.252 . 0 0 "[ . 1 . 2]" 1
74 1 10 ILE HG12 1 10 ILE MG . . 3.430 2.275 2.226 2.343 . 0 0 "[ . 1 . 2]" 1
75 1 10 ILE HG12 1 11 GLU H . . 5.500 5.114 4.970 5.269 . 0 0 "[ . 1 . 2]" 1
76 1 10 ILE HG13 1 10 ILE MG . . 3.640 3.158 3.150 3.169 . 0 0 "[ . 1 . 2]" 1
77 1 10 ILE MG 1 11 GLU H . . 4.610 2.655 2.365 2.794 . 0 0 "[ . 1 . 2]" 1
78 1 10 ILE MG 1 11 GLU HA . . 4.110 3.127 3.093 3.211 . 0 0 "[ . 1 . 2]" 1
79 1 10 ILE MG 1 14 TRP HD1 . . 4.700 3.641 3.437 3.729 . 0 0 "[ . 1 . 2]" 1
80 1 10 ILE MG 1 14 TRP HE3 . . 5.130 3.235 2.823 3.594 . 0 0 "[ . 1 . 2]" 1
81 1 11 GLU H 1 11 GLU HG2 . . 3.450 2.819 2.297 3.526 0.076 6 0 "[ . 1 . 2]" 1
82 1 11 GLU H 1 11 GLU HG3 . . 4.260 3.041 2.205 3.640 . 0 0 "[ . 1 . 2]" 1
83 1 11 GLU HA 1 11 GLU HG2 . . 4.010 2.930 2.494 3.782 . 0 0 "[ . 1 . 2]" 1
84 1 11 GLU HA 1 11 GLU HG3 . . 3.670 3.374 2.703 3.739 0.069 3 0 "[ . 1 . 2]" 1
85 1 11 GLU HA 1 14 TRP H . . 5.040 4.522 4.232 4.728 . 0 0 "[ . 1 . 2]" 1
86 1 11 GLU HA 1 14 TRP QB . . 5.510 3.924 3.466 4.723 . 0 0 "[ . 1 . 2]" 1
87 1 12 ASN H 1 12 ASN HD22 . . 5.500 5.180 4.603 5.550 0.050 4 0 "[ . 1 . 2]" 1
88 1 12 ASN QB 1 15 GLU H . . 6.220 5.642 5.589 5.677 . 0 0 "[ . 1 . 2]" 1
89 1 13 GLY H 1 14 TRP H . . 3.080 2.419 1.823 2.791 . 0 0 "[ . 1 . 2]" 1
90 1 14 TRP H 1 14 TRP QB . . 3.680 2.131 2.048 2.212 . 0 0 "[ . 1 . 2]" 1
91 1 14 TRP H 1 14 TRP HD1 . . 5.100 4.813 4.699 5.176 0.076 17 0 "[ . 1 . 2]" 1
92 1 14 TRP H 1 14 TRP HE3 . . 5.000 4.429 2.452 4.918 . 0 0 "[ . 1 . 2]" 1
93 1 14 TRP HA 1 14 TRP HD1 . . 4.720 2.649 2.298 4.132 . 0 0 "[ . 1 . 2]" 1
94 1 14 TRP HA 1 15 GLU H . . 3.610 3.525 3.418 3.567 . 0 0 "[ . 1 . 2]" 1
95 1 14 TRP HA 1 17 MET QB . . 4.210 3.064 2.506 3.435 . 0 0 "[ . 1 . 2]" 1
96 1 14 TRP QB 1 15 GLU H . . 4.050 2.519 2.185 3.522 . 0 0 "[ . 1 . 2]" 1
97 1 14 TRP HD1 1 15 GLU H . . 4.690 4.762 4.749 4.777 0.087 20 0 "[ . 1 . 2]" 1
98 1 14 TRP HD1 1 15 GLU HA . . 4.480 4.555 4.481 4.569 0.089 5 0 "[ . 1 . 2]" 1
99 1 14 TRP HD1 1 15 GLU QG . . 6.130 5.185 4.829 5.465 . 0 0 "[ . 1 . 2]" 1
100 1 14 TRP HD1 1 18 ILE HA . . 5.190 4.386 3.606 5.270 0.080 10 0 "[ . 1 . 2]" 1
101 1 14 TRP HD1 1 18 ILE MD . . 5.600 3.201 2.288 3.760 . 0 0 "[ . 1 . 2]" 1
102 1 14 TRP HD1 1 18 ILE MG . . 6.530 5.447 5.412 5.505 . 0 0 "[ . 1 . 2]" 1
103 1 14 TRP HE1 1 18 ILE MD . . 5.410 2.311 1.770 2.888 . 0 0 "[ . 1 . 2]" 1
104 1 14 TRP HE1 1 18 ILE MG . . 6.370 4.520 4.344 4.875 . 0 0 "[ . 1 . 2]" 1
105 1 14 TRP HE3 1 15 GLU H . . 5.500 4.152 2.117 4.923 . 0 0 "[ . 1 . 2]" 1
106 1 14 TRP HE3 1 15 GLU HA . . 5.500 5.054 4.221 5.504 0.004 13 0 "[ . 1 . 2]" 1
107 1 14 TRP HE3 1 15 GLU QG . . 6.380 3.340 2.494 4.269 . 0 0 "[ . 1 . 2]" 1
108 1 14 TRP HE3 1 18 ILE MD . . 6.530 4.609 4.226 5.407 . 0 0 "[ . 1 . 2]" 1
109 1 14 TRP HZ2 1 18 ILE MD . . 5.130 3.125 2.595 4.124 . 0 0 "[ . 1 . 2]" 1
110 1 14 TRP HZ2 1 18 ILE MG . . 6.160 4.998 4.765 5.034 . 0 0 "[ . 1 . 2]" 1
111 1 15 GLU H 1 15 GLU QG . . 4.700 2.383 2.114 3.655 . 0 0 "[ . 1 . 2]" 1
112 1 15 GLU H 1 16 GLY H . . 3.020 2.777 2.630 3.018 . 0 0 "[ . 1 . 2]" 1
113 1 15 GLU HA 1 18 ILE H . . 3.920 3.524 2.938 3.712 . 0 0 "[ . 1 . 2]" 1
114 1 15 GLU HA 1 18 ILE HB . . 3.860 3.660 2.111 3.947 0.087 19 0 "[ . 1 . 2]" 1
115 1 15 GLU HA 1 18 ILE MD . . 4.790 3.028 1.871 4.056 . 0 0 "[ . 1 . 2]" 1
116 1 15 GLU HA 1 18 ILE HG13 . . 5.130 2.538 2.185 4.623 . 0 0 "[ . 1 . 2]" 1
117 1 15 GLU HA 1 18 ILE MG . . 6.220 4.386 3.534 4.991 . 0 0 "[ . 1 . 2]" 1
118 1 17 MET H 1 17 MET QB . . 3.590 2.559 2.459 2.715 . 0 0 "[ . 1 . 2]" 1
119 1 17 MET H 1 17 MET HG2 . . 3.760 3.221 2.691 3.829 0.069 14 0 "[ . 1 . 2]" 1
120 1 17 MET H 1 17 MET HG3 . . 4.010 3.656 2.732 4.083 0.073 6 0 "[ . 1 . 2]" 1
121 1 17 MET H 1 18 ILE H . . 2.740 2.183 1.843 2.359 . 0 0 "[ . 1 . 2]" 1
122 1 17 MET HA 1 17 MET HG2 . . 3.760 2.891 2.344 3.324 . 0 0 "[ . 1 . 2]" 1
123 1 17 MET HA 1 17 MET HG3 . . 3.860 3.630 3.248 3.885 0.025 3 0 "[ . 1 . 2]" 1
124 1 17 MET HA 1 18 ILE H . . 3.210 3.223 3.048 3.300 0.090 16 0 "[ . 1 . 2]" 1
125 1 18 ILE H 1 18 ILE HB . . 2.740 2.307 2.187 2.496 . 0 0 "[ . 1 . 2]" 1
126 1 18 ILE H 1 18 ILE MD . . 5.290 3.752 1.887 4.517 . 0 0 "[ . 1 . 2]" 1
127 1 18 ILE H 1 18 ILE HG12 . . 3.980 2.542 2.055 3.914 . 0 0 "[ . 1 . 2]" 1
128 1 18 ILE H 1 18 ILE HG13 . . 3.360 3.398 3.008 3.443 0.083 19 0 "[ . 1 . 2]" 1
129 1 18 ILE H 1 18 ILE MG . . 4.330 3.719 3.660 3.755 . 0 0 "[ . 1 . 2]" 1
130 1 18 ILE H 1 19 ASP H . . 2.770 2.632 2.105 2.837 0.067 9 0 "[ . 1 . 2]" 1
131 1 18 ILE HA 1 18 ILE MD . . 3.890 2.457 2.112 3.313 . 0 0 "[ . 1 . 2]" 1
132 1 18 ILE HA 1 18 ILE MG . . 3.580 2.575 2.340 2.688 . 0 0 "[ . 1 . 2]" 1
133 1 18 ILE MD 1 19 ASP H . . 6.310 4.864 3.855 5.084 . 0 0 "[ . 1 . 2]" 1
134 1 18 ILE HG13 1 18 ILE MG . . 3.640 2.563 2.371 3.135 . 0 0 "[ . 1 . 2]" 1
135 1 18 ILE MG 1 19 ASP H . . 4.420 3.290 2.352 3.650 . 0 0 "[ . 1 . 2]" 1
136 1 18 ILE MG 1 19 ASP HA . . 5.690 3.912 3.218 4.604 . 0 0 "[ . 1 . 2]" 1
137 1 18 ILE MG 1 19 ASP QB . . 7.400 4.505 2.452 5.056 . 0 0 "[ . 1 . 2]" 1
138 1 18 ILE MG 1 20 GLY H . . 5.010 3.239 2.006 4.130 . 0 0 "[ . 1 . 2]" 1
139 1 19 ASP HA 1 20 GLY H . . 2.960 2.997 2.414 3.042 0.082 10 0 "[ . 1 . 2]" 1
140 1 19 ASP QB 1 20 GLY H . . 4.330 3.737 3.581 3.989 . 0 0 "[ . 1 . 2]" 1
stop_
save_
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