NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
542348 |
2llm   |
18080 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2llm
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 188
_Distance_constraint_stats_list.Viol_count 618
_Distance_constraint_stats_list.Viol_total 3724.177
_Distance_constraint_stats_list.Viol_max 1.696
_Distance_constraint_stats_list.Viol_rms 0.1551
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0495
_Distance_constraint_stats_list.Viol_average_violations_only 0.3013
_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 2 SER 0.527 0.152 12 0 "[ . 1 . 2]"
1 3 GLN 8.281 1.696 10 5 "[ *. + *. * -]"
1 4 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 5 LEU 12.171 0.650 19 20 [*-****************+*]
1 6 VAL 23.241 0.650 19 20 [*-****************+*]
1 7 PHE 9.930 0.423 1 0 "[ . 1 . 2]"
1 8 PHE 14.722 0.648 12 12 "[* * * **- +**.*** 2]"
1 9 ALA 8.530 0.279 19 0 "[ . 1 . 2]"
1 10 GLU 4.158 0.234 1 0 "[ . 1 . 2]"
1 11 ASP 9.399 0.451 18 0 "[ . 1 . 2]"
1 12 VAL 14.541 0.692 12 7 "[* . ***+-*. 2]"
1 13 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 15 ASN 0.768 0.173 8 0 "[ . 1 . 2]"
1 16 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 17 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 18 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 19 ILE 0.000 0.000 . 0 "[ . 1 . 2]"
1 20 ILE 0.000 0.000 . 0 "[ . 1 . 2]"
1 21 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 22 LEU 14.666 0.877 15 18 "[**********-***+* **]"
1 23 MET 0.000 0.000 . 0 "[ . 1 . 2]"
1 24 VAL 1.479 0.075 18 0 "[ . 1 . 2]"
1 25 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 26 GLY 2.277 0.124 3 0 "[ . 1 . 2]"
1 27 VAL 0.000 0.000 . 0 "[ . 1 . 2]"
1 28 VAL 9.192 0.395 3 0 "[ . 1 . 2]"
1 29 ILE 16.312 0.524 19 20 [*************-****+*]
1 30 ALA 5.892 0.291 14 0 "[ . 1 . 2]"
1 31 THR 8.859 0.523 6 3 "[ * .+ 1 -. 2]"
1 32 VAL 7.940 0.315 10 0 "[ . 1 . 2]"
1 33 ILE 1.469 0.093 5 0 "[ . 1 . 2]"
1 34 VAL 2.232 0.135 6 0 "[ . 1 . 2]"
1 35 ILE 7.069 0.354 13 0 "[ . 1 . 2]"
1 36 THR 12.790 0.578 16 20 [***************+***-]
1 37 LEU 24.892 1.112 14 20 [**-**********+******]
1 38 VAL 5.478 0.280 9 0 "[ . 1 . 2]"
1 39 MET 3.879 0.213 13 0 "[ . 1 . 2]"
1 40 LEU 18.064 0.687 18 20 [***************-*+**]
1 41 LYS 1.477 0.546 11 2 "[ . 1+ - 2]"
1 42 LYS 2.143 0.546 11 2 "[ . 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 2 SER H 1 3 GLN H . . 4.490 3.674 2.207 4.642 0.152 12 0 "[ . 1 . 2]" 1
2 1 3 GLN H 1 3 GLN QE . . 4.690 4.815 2.632 6.386 1.696 10 5 "[ *. + *. * -]" 1
3 1 3 GLN H 1 4 LYS H . . 5.500 2.665 1.911 3.769 . 0 0 "[ . 1 . 2]" 1
4 1 3 GLN HA 1 3 GLN QE . . 5.190 4.350 2.430 5.469 0.279 13 0 "[ . 1 . 2]" 1
5 1 4 LYS H 1 5 LEU H . . 4.470 2.076 1.903 2.367 . 0 0 "[ . 1 . 2]" 1
6 1 5 LEU H 1 5 LEU HB3 . . 4.060 2.736 2.384 2.905 . 0 0 "[ . 1 . 2]" 1
7 1 5 LEU H 1 5 LEU QD . . 4.930 3.599 3.365 3.757 . 0 0 "[ . 1 . 2]" 1
8 1 5 LEU H 1 5 LEU HG . . 4.630 4.491 4.292 4.627 . 0 0 "[ . 1 . 2]" 1
9 1 5 LEU H 1 6 VAL H . . 3.690 2.525 2.362 2.721 . 0 0 "[ . 1 . 2]" 1
10 1 5 LEU HA 1 6 VAL H . . 2.920 3.529 3.472 3.570 0.650 19 20 [*-****************+*] 1
11 1 5 LEU HB3 1 6 VAL H . . 3.980 2.611 2.174 2.961 . 0 0 "[ . 1 . 2]" 1
12 1 6 VAL H 1 6 VAL HB . . 3.090 2.630 2.567 2.688 . 0 0 "[ . 1 . 2]" 1
13 1 6 VAL H 1 6 VAL MG1 . . 3.610 3.762 3.756 3.766 0.156 18 0 "[ . 1 . 2]" 1
14 1 6 VAL H 1 6 VAL QG . . 2.970 2.073 1.923 2.218 . 0 0 "[ . 1 . 2]" 1
15 1 6 VAL H 1 6 VAL MG2 . . 3.610 2.084 1.928 2.233 . 0 0 "[ . 1 . 2]" 1
16 1 6 VAL H 1 7 PHE H . . 3.390 2.793 2.670 2.883 . 0 0 "[ . 1 . 2]" 1
17 1 6 VAL HA 1 7 PHE H . . 3.140 3.542 3.518 3.563 0.423 1 0 "[ . 1 . 2]" 1
18 1 6 VAL HA 1 9 ALA H . . 4.710 3.493 3.408 3.630 . 0 0 "[ . 1 . 2]" 1
19 1 6 VAL HB 1 7 PHE H . . 3.770 2.554 2.361 2.722 . 0 0 "[ . 1 . 2]" 1
20 1 6 VAL QG 1 7 PHE H . . 3.940 3.222 3.120 3.327 . 0 0 "[ . 1 . 2]" 1
21 1 6 VAL MG1 1 7 PHE H . . 4.690 3.510 3.361 3.688 . 0 0 "[ . 1 . 2]" 1
22 1 6 VAL MG2 1 7 PHE H . . 4.690 3.756 3.654 3.839 . 0 0 "[ . 1 . 2]" 1
23 1 7 PHE H 1 7 PHE QD . . 4.410 3.464 2.028 4.184 . 0 0 "[ . 1 . 2]" 1
24 1 7 PHE HA 1 8 PHE H . . 3.470 3.565 3.545 3.570 0.100 13 0 "[ . 1 . 2]" 1
25 1 8 PHE H 1 8 PHE HB3 . . 3.450 2.980 2.408 3.584 0.134 6 0 "[ . 1 . 2]" 1
26 1 8 PHE H 1 8 PHE QD . . 3.540 3.579 2.101 4.188 0.648 12 12 "[* * * **- +**.*** 2]" 1
27 1 8 PHE H 1 9 ALA H . . 3.160 2.671 2.582 2.744 . 0 0 "[ . 1 . 2]" 1
28 1 8 PHE HA 1 9 ALA H . . 3.280 3.514 3.467 3.559 0.279 19 0 "[ . 1 . 2]" 1
29 1 8 PHE HA 1 11 ASP H . . 5.500 3.343 3.190 3.743 . 0 0 "[ . 1 . 2]" 1
30 1 8 PHE HB3 1 9 ALA H . . 3.900 3.043 2.500 3.822 . 0 0 "[ . 1 . 2]" 1
31 1 9 ALA H 1 9 ALA MB . . 2.980 2.203 2.047 2.247 . 0 0 "[ . 1 . 2]" 1
32 1 9 ALA HA 1 10 GLU H . . 3.340 3.532 3.437 3.574 0.234 1 0 "[ . 1 . 2]" 1
33 1 9 ALA MB 1 10 GLU H . . 4.080 2.564 2.158 2.939 . 0 0 "[ . 1 . 2]" 1
34 1 10 GLU H 1 10 GLU HB3 . . 4.020 3.345 2.160 3.607 . 0 0 "[ . 1 . 2]" 1
35 1 10 GLU HA 1 11 ASP H . . 3.490 3.494 3.463 3.567 0.077 16 0 "[ . 1 . 2]" 1
36 1 10 GLU HB3 1 11 ASP H . . 4.060 3.544 2.850 4.014 . 0 0 "[ . 1 . 2]" 1
37 1 11 ASP H 1 11 ASP HB3 . . 4.140 2.751 2.275 3.585 . 0 0 "[ . 1 . 2]" 1
38 1 11 ASP H 1 12 VAL H . . 3.930 2.609 2.460 2.722 . 0 0 "[ . 1 . 2]" 1
39 1 11 ASP H 1 12 VAL QG . . 4.220 3.908 3.355 4.556 0.336 2 0 "[ . 1 . 2]" 1
40 1 11 ASP HA 1 12 VAL H . . 3.110 3.535 3.468 3.561 0.451 18 0 "[ . 1 . 2]" 1
41 1 11 ASP HB3 1 12 VAL H . . 4.260 2.790 2.372 3.734 . 0 0 "[ . 1 . 2]" 1
42 1 12 VAL H 1 12 VAL HB . . 3.190 3.201 2.498 3.882 0.692 12 7 "[* . ***+-*. 2]" 1
43 1 12 VAL H 1 12 VAL QG . . 3.000 2.348 1.845 2.837 . 0 0 "[ . 1 . 2]" 1
44 1 12 VAL H 1 13 GLY H . . 3.940 2.628 2.111 3.357 . 0 0 "[ . 1 . 2]" 1
45 1 12 VAL HB 1 13 GLY H . . 4.720 3.578 1.956 4.194 . 0 0 "[ . 1 . 2]" 1
46 1 12 VAL QG 1 13 GLY H . . 4.550 3.099 1.937 3.758 . 0 0 "[ . 1 . 2]" 1
47 1 15 ASN H 1 15 ASN QD . . 5.050 4.431 2.564 5.223 0.173 8 0 "[ . 1 . 2]" 1
48 1 15 ASN H 1 16 LYS H . . 5.200 2.757 1.933 3.490 . 0 0 "[ . 1 . 2]" 1
49 1 15 ASN HA 1 15 ASN QD . . 4.600 3.592 2.488 4.250 . 0 0 "[ . 1 . 2]" 1
50 1 17 GLY H 1 18 ALA H . . 3.380 2.745 2.467 2.973 . 0 0 "[ . 1 . 2]" 1
51 1 18 ALA H 1 18 ALA MB . . 2.780 2.140 2.025 2.234 . 0 0 "[ . 1 . 2]" 1
52 1 18 ALA H 1 19 ILE H . . 3.160 2.877 2.827 2.919 . 0 0 "[ . 1 . 2]" 1
53 1 18 ALA HA 1 21 GLY H . . 4.020 3.698 3.694 3.704 . 0 0 "[ . 1 . 2]" 1
54 1 18 ALA MB 1 19 ILE H . . 3.360 2.410 2.258 2.633 . 0 0 "[ . 1 . 2]" 1
55 1 19 ILE H 1 19 ILE HB . . 3.010 2.611 2.581 2.641 . 0 0 "[ . 1 . 2]" 1
56 1 19 ILE H 1 19 ILE MD . . 3.860 2.864 2.072 3.217 . 0 0 "[ . 1 . 2]" 1
57 1 19 ILE H 1 19 ILE HG13 . . 3.810 2.778 1.990 3.555 . 0 0 "[ . 1 . 2]" 1
58 1 19 ILE H 1 19 ILE MG . . 3.800 3.765 3.763 3.766 . 0 0 "[ . 1 . 2]" 1
59 1 19 ILE H 1 20 ILE H . . 3.110 2.894 2.858 2.942 . 0 0 "[ . 1 . 2]" 1
60 1 19 ILE HB 1 20 ILE H . . 3.500 2.382 2.298 2.487 . 0 0 "[ . 1 . 2]" 1
61 1 19 ILE MG 1 20 ILE H . . 4.210 3.284 3.182 3.358 . 0 0 "[ . 1 . 2]" 1
62 1 20 ILE H 1 20 ILE HB . . 3.500 2.579 2.556 2.593 . 0 0 "[ . 1 . 2]" 1
63 1 20 ILE H 1 20 ILE MD . . 4.240 2.563 1.905 2.968 . 0 0 "[ . 1 . 2]" 1
64 1 20 ILE H 1 20 ILE HG13 . . 4.100 2.295 2.141 2.644 . 0 0 "[ . 1 . 2]" 1
65 1 20 ILE H 1 20 ILE MG . . 4.500 3.764 3.763 3.765 . 0 0 "[ . 1 . 2]" 1
66 1 20 ILE H 1 21 GLY H . . 3.600 2.885 2.853 2.900 . 0 0 "[ . 1 . 2]" 1
67 1 20 ILE HA 1 23 MET H . . 3.850 3.817 3.782 3.844 . 0 0 "[ . 1 . 2]" 1
68 1 20 ILE HB 1 21 GLY H . . 3.730 2.325 2.262 2.363 . 0 0 "[ . 1 . 2]" 1
69 1 20 ILE MG 1 21 GLY H . . 3.980 3.241 3.182 3.306 . 0 0 "[ . 1 . 2]" 1
70 1 21 GLY H 1 22 LEU H . . 3.600 2.712 2.685 2.736 . 0 0 "[ . 1 . 2]" 1
71 1 21 GLY QA 1 25 GLY H . . 4.060 3.493 3.491 3.495 . 0 0 "[ . 1 . 2]" 1
72 1 22 LEU H 1 22 LEU HB3 . . 3.680 2.803 2.330 3.021 . 0 0 "[ . 1 . 2]" 1
73 1 22 LEU H 1 22 LEU QD . . 4.200 3.498 3.176 3.730 . 0 0 "[ . 1 . 2]" 1
74 1 22 LEU H 1 22 LEU HG . . 3.680 4.413 4.123 4.557 0.877 15 18 "[**********-***+* **]" 1
75 1 22 LEU HB3 1 23 MET H . . 3.710 2.322 2.275 2.396 . 0 0 "[ . 1 . 2]" 1
76 1 22 LEU QD 1 23 MET H . . 3.850 3.465 3.158 3.666 . 0 0 "[ . 1 . 2]" 1
77 1 22 LEU QD 1 26 GLY H . . 4.520 3.813 3.627 3.921 . 0 0 "[ . 1 . 2]" 1
78 1 23 MET H 1 23 MET HB3 . . 3.790 3.549 3.494 3.592 . 0 0 "[ . 1 . 2]" 1
79 1 23 MET H 1 23 MET HG3 . . 3.890 3.395 2.177 3.860 . 0 0 "[ . 1 . 2]" 1
80 1 23 MET H 1 24 VAL H . . 3.350 2.738 2.731 2.743 . 0 0 "[ . 1 . 2]" 1
81 1 23 MET HA 1 25 GLY H . . 4.260 4.171 4.161 4.178 . 0 0 "[ . 1 . 2]" 1
82 1 23 MET HA 1 26 GLY H . . 4.060 3.515 3.502 3.524 . 0 0 "[ . 1 . 2]" 1
83 1 24 VAL H 1 24 VAL HB . . 3.090 2.568 2.557 2.573 . 0 0 "[ . 1 . 2]" 1
84 1 24 VAL H 1 24 VAL MG1 . . 3.690 3.764 3.763 3.765 0.075 18 0 "[ . 1 . 2]" 1
85 1 24 VAL H 1 24 VAL QG . . 2.940 1.981 1.957 2.199 . 0 0 "[ . 1 . 2]" 1
86 1 24 VAL H 1 24 VAL MG2 . . 3.690 1.989 1.964 2.213 . 0 0 "[ . 1 . 2]" 1
87 1 24 VAL H 1 25 GLY H . . 3.330 2.717 2.708 2.725 . 0 0 "[ . 1 . 2]" 1
88 1 24 VAL HB 1 25 GLY H . . 3.360 2.820 2.817 2.826 . 0 0 "[ . 1 . 2]" 1
89 1 24 VAL QG 1 25 GLY H . . 3.440 3.334 3.319 3.352 . 0 0 "[ . 1 . 2]" 1
90 1 24 VAL MG1 1 25 GLY H . . 4.250 3.623 3.598 3.657 . 0 0 "[ . 1 . 2]" 1
91 1 24 VAL MG2 1 25 GLY H . . 4.250 3.896 3.888 3.927 . 0 0 "[ . 1 . 2]" 1
92 1 26 GLY H 1 27 VAL H . . 3.460 2.707 2.694 2.716 . 0 0 "[ . 1 . 2]" 1
93 1 26 GLY H 1 28 VAL H . . 4.340 4.454 4.445 4.464 0.124 3 0 "[ . 1 . 2]" 1
94 1 27 VAL H 1 27 VAL HB . . 3.190 2.645 2.642 2.647 . 0 0 "[ . 1 . 2]" 1
95 1 27 VAL H 1 27 VAL MG1 . . 3.770 3.768 3.767 3.770 . 0 0 "[ . 1 . 2]" 1
96 1 27 VAL H 1 27 VAL QG . . 2.990 2.140 2.137 2.147 . 0 0 "[ . 1 . 2]" 1
97 1 27 VAL H 1 27 VAL MG2 . . 3.770 2.153 2.149 2.160 . 0 0 "[ . 1 . 2]" 1
98 1 27 VAL H 1 28 VAL H . . 3.310 2.711 2.691 2.720 . 0 0 "[ . 1 . 2]" 1
99 1 27 VAL HB 1 28 VAL H . . 3.230 2.277 2.272 2.280 . 0 0 "[ . 1 . 2]" 1
100 1 27 VAL QG 1 28 VAL H . . 3.460 3.126 3.123 3.129 . 0 0 "[ . 1 . 2]" 1
101 1 27 VAL QG 1 31 THR H . . 3.930 3.740 3.711 3.749 . 0 0 "[ . 1 . 2]" 1
102 1 27 VAL MG1 1 28 VAL H . . 4.000 3.436 3.429 3.448 . 0 0 "[ . 1 . 2]" 1
103 1 27 VAL MG2 1 28 VAL H . . 4.000 3.593 3.587 3.596 . 0 0 "[ . 1 . 2]" 1
104 1 28 VAL H 1 28 VAL HB . . 3.230 2.465 2.461 2.468 . 0 0 "[ . 1 . 2]" 1
105 1 28 VAL H 1 28 VAL MG1 . . 4.000 3.753 3.752 3.754 . 0 0 "[ . 1 . 2]" 1
106 1 28 VAL H 1 28 VAL QG . . 3.460 2.183 2.151 2.281 . 0 0 "[ . 1 . 2]" 1
107 1 28 VAL H 1 28 VAL MG2 . . 4.000 2.198 2.164 2.301 . 0 0 "[ . 1 . 2]" 1
108 1 28 VAL HA 1 31 THR H . . 3.550 3.896 3.883 3.945 0.395 3 0 "[ . 1 . 2]" 1
109 1 28 VAL HB 1 29 ILE H . . 3.360 2.419 2.395 2.477 . 0 0 "[ . 1 . 2]" 1
110 1 28 VAL QG 1 29 ILE H . . 4.290 2.951 2.918 3.016 . 0 0 "[ . 1 . 2]" 1
111 1 29 ILE H 1 29 ILE HB . . 3.080 2.457 2.432 2.471 . 0 0 "[ . 1 . 2]" 1
112 1 29 ILE H 1 29 ILE MD . . 4.090 3.498 3.419 3.551 . 0 0 "[ . 1 . 2]" 1
113 1 29 ILE H 1 29 ILE HG13 . . 3.860 2.928 2.209 3.650 . 0 0 "[ . 1 . 2]" 1
114 1 29 ILE H 1 29 ILE MG . . 3.230 3.751 3.745 3.754 0.524 19 20 [*************-****+*] 1
115 1 29 ILE H 1 30 ALA H . . 3.190 2.863 2.809 2.879 . 0 0 "[ . 1 . 2]" 1
116 1 29 ILE H 1 30 ALA MB . . 4.290 4.455 4.419 4.467 0.177 1 0 "[ . 1 . 2]" 1
117 1 29 ILE HB 1 30 ALA H . . 3.310 2.326 2.310 2.375 . 0 0 "[ . 1 . 2]" 1
118 1 29 ILE HG13 1 30 ALA H . . 4.470 4.506 4.277 4.761 0.291 14 0 "[ . 1 . 2]" 1
119 1 29 ILE MG 1 30 ALA H . . 3.590 2.946 2.929 2.965 . 0 0 "[ . 1 . 2]" 1
120 1 30 ALA H 1 30 ALA MB . . 2.830 2.218 2.214 2.227 . 0 0 "[ . 1 . 2]" 1
121 1 30 ALA H 1 31 THR H . . 3.150 2.879 2.867 2.887 . 0 0 "[ . 1 . 2]" 1
122 1 30 ALA HA 1 33 ILE H . . 3.970 3.668 3.638 3.697 . 0 0 "[ . 1 . 2]" 1
123 1 30 ALA MB 1 31 THR H . . 3.340 2.331 2.305 2.346 . 0 0 "[ . 1 . 2]" 1
124 1 31 THR H 1 31 THR HB . . 3.090 2.741 2.579 3.613 0.523 6 3 "[ * .+ 1 -. 2]" 1
125 1 31 THR H 1 31 THR MG . . 3.810 3.555 2.322 3.768 . 0 0 "[ . 1 . 2]" 1
126 1 31 THR HA 1 34 VAL H . . 4.200 3.542 3.498 3.616 . 0 0 "[ . 1 . 2]" 1
127 1 31 THR HB 1 32 VAL H . . 3.560 2.504 2.344 3.310 . 0 0 "[ . 1 . 2]" 1
128 1 31 THR MG 1 32 VAL H . . 3.760 3.381 3.251 3.895 0.135 14 0 "[ . 1 . 2]" 1
129 1 32 VAL H 1 32 VAL HB . . 3.050 2.582 2.535 2.601 . 0 0 "[ . 1 . 2]" 1
130 1 32 VAL H 1 32 VAL MG1 . . 3.450 3.764 3.764 3.765 0.315 10 0 "[ . 1 . 2]" 1
131 1 32 VAL H 1 32 VAL QG . . 2.860 2.094 2.058 2.170 . 0 0 "[ . 1 . 2]" 1
132 1 32 VAL H 1 32 VAL MG2 . . 3.450 2.105 2.067 2.184 . 0 0 "[ . 1 . 2]" 1
133 1 32 VAL H 1 33 ILE H . . 3.280 2.861 2.841 2.879 . 0 0 "[ . 1 . 2]" 1
134 1 32 VAL HB 1 33 ILE H . . 3.510 2.403 2.398 2.418 . 0 0 "[ . 1 . 2]" 1
135 1 32 VAL QG 1 33 ILE H . . 3.030 3.084 3.026 3.123 0.093 5 0 "[ . 1 . 2]" 1
136 1 32 VAL MG1 1 33 ILE H . . 3.760 3.274 3.177 3.336 . 0 0 "[ . 1 . 2]" 1
137 1 32 VAL MG2 1 33 ILE H . . 3.760 3.769 3.756 3.813 0.053 3 0 "[ . 1 . 2]" 1
138 1 33 ILE H 1 33 ILE HB . . 3.210 2.547 2.507 2.573 . 0 0 "[ . 1 . 2]" 1
139 1 33 ILE H 1 33 ILE MD . . 4.150 3.283 3.240 3.377 . 0 0 "[ . 1 . 2]" 1
140 1 33 ILE HA 1 34 VAL H . . 3.560 3.523 3.511 3.551 . 0 0 "[ . 1 . 2]" 1
141 1 33 ILE HA 1 36 THR H . . 3.610 3.618 3.604 3.647 0.037 12 0 "[ . 1 . 2]" 1
142 1 33 ILE HB 1 34 VAL H . . 3.370 2.699 2.514 2.774 . 0 0 "[ . 1 . 2]" 1
143 1 33 ILE MG 1 34 VAL H . . 5.200 3.511 3.271 3.614 . 0 0 "[ . 1 . 2]" 1
144 1 34 VAL H 1 34 VAL HB . . 3.110 2.521 2.506 2.545 . 0 0 "[ . 1 . 2]" 1
145 1 34 VAL H 1 34 VAL MG1 . . 3.930 3.763 3.762 3.764 . 0 0 "[ . 1 . 2]" 1
146 1 34 VAL H 1 34 VAL QG . . 2.920 2.250 2.164 2.300 . 0 0 "[ . 1 . 2]" 1
147 1 34 VAL H 1 34 VAL MG2 . . 3.930 2.268 2.177 2.321 . 0 0 "[ . 1 . 2]" 1
148 1 34 VAL H 1 35 ILE H . . 3.250 2.719 2.677 2.780 . 0 0 "[ . 1 . 2]" 1
149 1 34 VAL HA 1 37 LEU H . . 3.580 3.692 3.647 3.715 0.135 6 0 "[ . 1 . 2]" 1
150 1 34 VAL HB 1 35 ILE H . . 3.420 2.422 2.387 2.481 . 0 0 "[ . 1 . 2]" 1
151 1 34 VAL QG 1 35 ILE H . . 3.650 3.086 3.060 3.124 . 0 0 "[ . 1 . 2]" 1
152 1 35 ILE H 1 35 ILE HB . . 3.130 2.548 2.535 2.562 . 0 0 "[ . 1 . 2]" 1
153 1 35 ILE H 1 35 ILE MD . . 4.050 3.261 2.929 3.458 . 0 0 "[ . 1 . 2]" 1
154 1 35 ILE H 1 35 ILE HG13 . . 3.640 2.817 2.044 3.575 . 0 0 "[ . 1 . 2]" 1
155 1 35 ILE H 1 35 ILE MG . . 3.410 3.763 3.763 3.764 0.354 13 0 "[ . 1 . 2]" 1
156 1 35 ILE H 1 36 THR H . . 3.250 2.713 2.683 2.746 . 0 0 "[ . 1 . 2]" 1
157 1 35 ILE HB 1 36 THR H . . 3.470 2.612 2.532 2.670 . 0 0 "[ . 1 . 2]" 1
158 1 35 ILE MG 1 36 THR H . . 3.510 3.427 3.358 3.473 . 0 0 "[ . 1 . 2]" 1
159 1 36 THR H 1 36 THR HB . . 3.030 3.605 3.598 3.608 0.578 16 20 [***************+***-] 1
160 1 36 THR H 1 36 THR MG . . 3.790 2.381 2.341 2.481 . 0 0 "[ . 1 . 2]" 1
161 1 36 THR H 1 37 LEU H . . 3.300 2.729 2.663 2.765 . 0 0 "[ . 1 . 2]" 1
162 1 36 THR HA 1 39 MET H . . 4.200 3.750 3.597 3.819 . 0 0 "[ . 1 . 2]" 1
163 1 36 THR HB 1 37 LEU H . . 3.310 3.365 3.352 3.381 0.071 13 0 "[ . 1 . 2]" 1
164 1 36 THR MG 1 37 LEU H . . 4.050 3.893 3.876 3.936 . 0 0 "[ . 1 . 2]" 1
165 1 37 LEU H 1 37 LEU HB3 . . 3.640 2.544 2.482 2.617 . 0 0 "[ . 1 . 2]" 1
166 1 37 LEU H 1 37 LEU MD1 . . 4.170 3.944 3.876 3.996 . 0 0 "[ . 1 . 2]" 1
167 1 37 LEU H 1 37 LEU MD2 . . 4.170 4.169 4.160 4.176 0.006 12 0 "[ . 1 . 2]" 1
168 1 37 LEU H 1 37 LEU HG . . 3.440 4.517 4.482 4.552 1.112 14 20 [**-**********+******] 1
169 1 37 LEU HB3 1 38 VAL H . . 4.230 2.503 2.406 2.617 . 0 0 "[ . 1 . 2]" 1
170 1 38 VAL H 1 38 VAL HB . . 3.270 2.515 2.482 2.564 . 0 0 "[ . 1 . 2]" 1
171 1 38 VAL H 1 38 VAL MG1 . . 3.490 3.764 3.758 3.770 0.280 9 0 "[ . 1 . 2]" 1
172 1 38 VAL H 1 38 VAL QG . . 2.860 2.283 2.183 2.371 . 0 0 "[ . 1 . 2]" 1
173 1 38 VAL H 1 38 VAL MG2 . . 3.490 2.303 2.198 2.397 . 0 0 "[ . 1 . 2]" 1
174 1 38 VAL QG 1 39 MET H . . 3.520 3.030 2.987 3.054 . 0 0 "[ . 1 . 2]" 1
175 1 38 VAL MG1 1 39 MET H . . 4.100 3.195 3.133 3.236 . 0 0 "[ . 1 . 2]" 1
176 1 38 VAL MG2 1 39 MET H . . 4.100 3.763 3.743 3.789 . 0 0 "[ . 1 . 2]" 1
177 1 39 MET H 1 39 MET HB3 . . 3.580 2.327 2.220 2.445 . 0 0 "[ . 1 . 2]" 1
178 1 39 MET H 1 40 LEU H . . 3.070 2.643 2.588 2.700 . 0 0 "[ . 1 . 2]" 1
179 1 39 MET HA 1 40 LEU H . . 3.410 3.478 3.467 3.485 0.075 1 0 "[ . 1 . 2]" 1
180 1 39 MET HB3 1 40 LEU H . . 3.760 3.886 3.823 3.973 0.213 13 0 "[ . 1 . 2]" 1
181 1 40 LEU H 1 40 LEU HB3 . . 3.430 2.652 2.239 2.871 . 0 0 "[ . 1 . 2]" 1
182 1 40 LEU H 1 40 LEU QD . . 3.530 3.526 3.424 3.695 0.165 16 0 "[ . 1 . 2]" 1
183 1 40 LEU H 1 40 LEU HG . . 3.840 4.500 4.451 4.527 0.687 18 20 [***************-*+**] 1
184 1 40 LEU H 1 41 LYS H . . 3.030 2.766 2.549 2.897 . 0 0 "[ . 1 . 2]" 1
185 1 40 LEU QD 1 41 LYS H . . 4.300 3.077 2.224 3.287 . 0 0 "[ . 1 . 2]" 1
186 1 41 LYS H 1 42 LYS H . . 2.930 2.778 2.169 3.476 0.546 11 2 "[ . 1+ - 2]" 1
187 1 42 LYS H 1 42 LYS HA . . 2.870 2.807 2.274 2.949 0.079 4 0 "[ . 1 . 2]" 1
188 1 42 LYS H 1 42 LYS HB3 . . 3.950 3.171 2.409 4.085 0.135 13 0 "[ . 1 . 2]" 1
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