NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
|
|
376633 |
1fry   |
4643 | cing | recoord | 4-filtered-FRED | Wattos | check | violation | distance |
data_1fry
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 125
_Distance_constraint_stats_list.Viol_count 2314
_Distance_constraint_stats_list.Viol_total 47174.906
_Distance_constraint_stats_list.Viol_max 2.334
_Distance_constraint_stats_list.Viol_rms 0.4096
_Distance_constraint_stats_list.Viol_average_all_restraints 0.2359
_Distance_constraint_stats_list.Viol_average_violations_only 0.5097
_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 3 LEU 2.590 0.414 3 0 "[ . 1 . 2 . 3 . 4]"
1 5 ARG 0.785 0.315 9 0 "[ . 1 . 2 . 3 . 4]"
1 6 LEU 12.008 0.238 5 0 "[ . 1 . 2 . 3 . 4]"
1 7 GLY 26.048 0.545 9 6 "[ * . +1* * . - . * 3 . 4]"
1 9 LYS 1.282 0.126 5 0 "[ . 1 . 2 . 3 . 4]"
1 10 ILE 117.348 1.120 17 40 [****************+*******-***************]
1 11 ALA 104.168 1.234 11 40 [****-*****+*****************************]
1 12 HIS 197.787 1.400 39 40 [****************************-*********+*]
1 13 GLY 94.799 1.400 39 40 [*************************************-+*]
1 14 VAL 301.475 2.334 17 40 [****************+***********-***********]
1 15 LYS 124.120 1.217 20 40 [************-******+********************]
1 16 LYS 130.924 1.724 21 40 [********-***********+*******************]
1 17 TYR 252.493 2.334 17 40 [****************+**********-************]
1 18 GLY 72.226 1.268 26 40 [********-****************+**************]
1 19 PRO 70.226 1.420 12 40 [***********+*******************-********]
1 20 THR 53.543 1.420 12 40 [***********+*******************-********]
1 21 VAL 95.790 1.147 20 40 [*************-*****+********************]
1 22 LEU 28.839 0.903 35 22 "[* ** **1 ** .***-2 *** *3* **+** *]"
1 24 ILE 60.709 0.960 14 40 [*************+-*************************]
1 25 ILE 142.178 0.986 26 40 [********************-****+**************]
1 26 ARG 39.509 0.791 29 40 [**-*************************+***********]
1 27 ILE 15.507 0.247 16 0 "[ . 1 . 2 . 3 . 4]"
1 28 ALA 23.721 0.665 16 23 "[** * *** ** .+** 2-* ** * *3* **** *]"
1 29 GLY 1.690 0.234 18 0 "[ . 1 . 2 . 3 . 4]"
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 3 LEU H 1 3 LEU QD . . 3.430 2.971 1.754 3.844 0.414 3 0 "[ . 1 . 2 . 3 . 4]" 1
2 1 5 ARG H 1 7 GLY H . . 3.210 2.763 2.214 3.525 0.315 9 0 "[ . 1 . 2 . 3 . 4]" 1
3 1 6 LEU H 1 6 LEU HG . . 2.400 2.493 2.429 2.543 0.143 20 0 "[ . 1 . 2 . 3 . 4]" 1
4 1 6 LEU H 1 7 GLY H . . 2.400 2.563 2.417 2.638 0.238 5 0 "[ . 1 . 2 . 3 . 4]" 1
5 1 6 LEU HA 1 6 LEU MD1 . . 4.300 3.889 3.862 3.909 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
6 1 6 LEU HA 1 6 LEU HG . . 2.710 2.753 2.662 2.777 0.067 30 0 "[ . 1 . 2 . 3 . 4]" 1
7 1 6 LEU HA 1 7 GLY H . . 3.890 3.525 3.356 3.635 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
8 1 7 GLY H 1 7 GLY HA2 . . 2.400 2.594 2.247 2.943 0.543 11 2 "[ . 1+ . - . 3 . 4]" 1
9 1 7 GLY H 1 7 GLY HA3 . . 2.400 2.579 2.248 2.945 0.545 9 4 "[ - . +1 * . 2 . * 3 . 4]" 1
10 1 9 LYS H 1 10 ILE H . . 2.400 1.940 1.834 2.467 0.067 39 0 "[ . 1 . 2 . 3 . 4]" 1
11 1 9 LYS H 1 11 ALA H . . 3.450 3.441 3.116 3.576 0.126 5 0 "[ . 1 . 2 . 3 . 4]" 1
12 1 10 ILE H 1 10 ILE HA . . 2.400 2.739 2.703 2.796 0.396 39 0 "[ . 1 . 2 . 3 . 4]" 1
13 1 10 ILE H 1 10 ILE HB . . 2.400 2.528 2.516 2.549 0.149 27 0 "[ . 1 . 2 . 3 . 4]" 1
14 1 10 ILE H 1 10 ILE MD . . 3.610 3.223 3.185 3.260 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
15 1 10 ILE H 1 10 ILE HG13 . . 2.400 1.799 1.781 1.817 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
16 1 10 ILE H 1 10 ILE MG . . 3.430 3.708 3.706 3.712 0.282 27 0 "[ . 1 . 2 . 3 . 4]" 1
17 1 10 ILE H 1 11 ALA H . . 2.400 2.943 2.910 2.984 0.584 27 40 [****-*********************+*************] 1
18 1 10 ILE HA 1 10 ILE HG13 . . 2.400 2.892 2.857 2.950 0.550 39 20 "[*** .* 1 .*********-* 3 *. **+*]" 1
19 1 10 ILE HA 1 11 ALA H . . 2.520 3.634 3.627 3.640 1.120 17 40 [********-*******+***********************] 1
20 1 10 ILE HB 1 11 ALA H . . 2.400 2.408 2.133 2.509 0.109 31 0 "[ . 1 . 2 . 3 . 4]" 1
21 1 10 ILE MD 1 11 ALA H . . 5.040 4.180 3.938 4.294 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
22 1 10 ILE MG 1 11 ALA H . . 3.770 3.340 3.201 3.445 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
23 1 11 ALA H 1 11 ALA MB . . 3.430 2.462 2.174 2.794 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
24 1 11 ALA H 1 14 VAL QG . . 5.160 4.438 4.095 4.698 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
25 1 11 ALA HA 1 14 VAL HB . . 3.480 4.359 4.018 4.714 1.234 11 40 [****-*****+*****************************] 1
26 1 11 ALA MB 1 12 HIS H . . 3.430 2.032 1.794 2.485 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
27 1 11 ALA MB 1 12 HIS HA . . 4.420 3.719 3.614 3.906 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
28 1 11 ALA MB 1 12 HIS HE1 . . 6.530 6.078 5.739 6.541 0.011 13 0 "[ . 1 . 2 . 3 . 4]" 1
29 1 11 ALA MB 1 13 GLY H . . 5.440 4.223 3.434 4.810 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
30 1 11 ALA MB 1 14 VAL H . . 4.880 3.318 2.439 3.999 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
31 1 12 HIS H 1 12 HIS HA . . 2.590 2.525 2.205 2.892 0.302 33 0 "[ . 1 . 2 . 3 . 4]" 1
32 1 12 HIS H 1 12 HIS HE1 . . 4.070 5.201 4.875 5.355 1.285 5 40 [****+*-*********************************] 1
33 1 12 HIS H 1 13 GLY H . . 2.460 2.899 1.766 3.846 1.386 6 21 "[*****+ 1 .*********** 3 . **-*]" 1
34 1 12 HIS H 1 14 VAL H . . 3.480 3.097 2.102 3.689 0.209 39 0 "[ . 1 . 2 . 3 . 4]" 1
35 1 12 HIS H 1 15 LYS H . . 3.520 3.699 3.203 4.224 0.704 9 17 "[ . *+***-** 2 . ******* ** 4]" 1
36 1 12 HIS HA 1 13 GLY H . . 2.490 2.863 2.188 3.642 1.152 7 19 "[ . +*****-** 2 . ********** 4]" 1
37 1 12 HIS HA 1 14 VAL H . . 3.520 3.706 3.417 4.029 0.509 14 8 "[ . * 1* +* 2 . **-3 * . 4]" 1
38 1 12 HIS HA 1 15 LYS H . . 2.800 3.871 3.792 3.975 1.175 7 40 [******+***-*****************************] 1
39 1 12 HIS HE1 1 13 GLY H . . 4.380 4.601 2.689 5.780 1.400 39 21 "[***-** 1 .*********** 3 . **+*]" 1
40 1 13 GLY H 1 14 VAL H . . 2.400 2.403 2.350 2.588 0.188 34 0 "[ . 1 . 2 . 3 . 4]" 1
41 1 13 GLY H 1 14 VAL QG . . 3.860 4.181 3.638 4.379 0.519 6 8 "[ * *.+ 1 . * * ** 3 . - 4]" 1
42 1 13 GLY HA2 1 17 TYR H . . 3.670 3.521 3.214 3.818 0.148 10 0 "[ . 1 . 2 . 3 . 4]" 1
43 1 14 VAL H 1 14 VAL HA . . 2.400 2.873 2.794 2.934 0.534 4 21 "[***+** 1 .*******-*** 3 . ****]" 1
44 1 14 VAL H 1 14 VAL HB . . 2.400 2.575 2.196 2.946 0.546 1 4 "[+ . 1 .- **2 . 3 . 4]" 1
45 1 14 VAL H 1 14 VAL QG . . 3.430 2.402 1.891 2.562 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
46 1 14 VAL H 1 15 LYS H . . 2.490 2.190 1.808 2.635 0.145 7 0 "[ . 1 . 2 . 3 . 4]" 1
47 1 14 VAL HA 1 15 LYS H . . 2.400 3.589 3.555 3.617 1.217 20 40 [*******************+**********-*********] 1
48 1 14 VAL HA 1 17 TYR H . . 2.710 3.219 2.905 3.515 0.805 25 21 "[****-* 1 .*********+* 3 . ****]" 1
49 1 14 VAL HA 1 17 TYR HB3 . . 3.300 3.494 3.263 3.719 0.419 3 0 "[ . 1 . 2 . 3 . 4]" 1
50 1 14 VAL HA 1 17 TYR QD . . 6.830 4.713 3.963 5.098 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
51 1 14 VAL HB 1 17 TYR HB3 . . 3.270 5.524 5.322 5.604 2.334 17 40 [******-*********+***********************] 1
52 1 14 VAL HB 1 17 TYR QD . . 6.960 6.137 5.422 6.349 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
53 1 14 VAL HB 1 18 GLY H . . 3.080 4.148 3.745 4.348 1.268 26 40 [******-******************+**************] 1
54 1 14 VAL QG 1 15 LYS H . . 3.890 2.064 1.880 2.318 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
55 1 14 VAL QG 1 17 TYR H . . 5.190 4.218 4.091 4.331 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
56 1 14 VAL QG 1 17 TYR QD . . 6.250 5.180 4.817 5.413 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
57 1 14 VAL QG 1 17 TYR QE . . 8.230 6.699 6.430 6.922 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
58 1 15 LYS H 1 16 LYS H . . 2.590 2.552 2.477 2.632 0.042 10 0 "[ . 1 . 2 . 3 . 4]" 1
59 1 15 LYS H 1 17 TYR H . . 3.330 3.820 3.627 4.047 0.717 7 19 "[ . +******** 2 . *-******** 4]" 1
60 1 16 LYS H 1 16 LYS HB3 . . 2.400 3.512 3.453 3.602 1.202 5 40 [****+****************************-******] 1
61 1 16 LYS H 1 16 LYS HG3 . . 3.610 3.393 3.372 3.428 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
62 1 16 LYS H 1 17 TYR H . . 2.430 1.975 1.922 2.019 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
63 1 16 LYS H 1 17 TYR QD . . 7.080 3.938 3.638 4.765 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
64 1 16 LYS H 1 18 GLY H . . 3.420 3.790 3.431 4.167 0.747 6 20 "[*****+**-*********** . 3 . 4]" 1
65 1 16 LYS HA 1 17 TYR H . . 3.830 3.583 3.567 3.601 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
66 1 16 LYS HA 1 17 TYR QD . . 6.650 4.726 4.516 5.870 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
67 1 16 LYS HB3 1 16 LYS HG3 . . 2.460 2.533 2.513 2.585 0.125 5 0 "[ . 1 . 2 . 3 . 4]" 1
68 1 16 LYS HB3 1 17 TYR H . . 2.620 4.299 4.244 4.344 1.724 21 40 [******-*************+*******************] 1
69 1 16 LYS HB3 1 17 TYR QD . . 5.810 4.498 4.253 5.958 0.148 7 0 "[ . 1 . 2 . 3 . 4]" 1
70 1 16 LYS HB3 1 17 TYR QE . . 6.580 5.708 5.496 6.737 0.157 7 0 "[ . 1 . 2 . 3 . 4]" 1
71 1 16 LYS HG3 1 17 TYR H . . 4.200 4.158 4.037 4.255 0.055 39 0 "[ . 1 . 2 . 3 . 4]" 1
72 1 16 LYS HG3 1 17 TYR QD . . 5.870 3.930 3.472 4.971 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
73 1 16 LYS HG3 1 17 TYR QE . . 5.930 4.714 4.307 5.586 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
74 1 17 TYR H 1 17 TYR HB3 . . 2.460 3.336 3.327 3.346 0.886 10 40 [*********+**********-*******************] 1
75 1 17 TYR H 1 17 TYR QD . . 5.130 2.628 2.372 3.409 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
76 1 17 TYR H 1 17 TYR QE . . 6.800 4.923 4.776 5.185 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
77 1 17 TYR H 1 18 GLY H . . 2.400 2.619 2.389 2.853 0.453 11 0 "[ . 1 . 2 . 3 . 4]" 1
78 1 17 TYR HB3 1 17 TYR QE . . 5.060 4.481 4.462 4.580 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
79 1 17 TYR HB3 1 18 GLY H . . 3.210 2.767 2.323 3.156 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
80 1 17 TYR QD 1 18 GLY H . . 6.000 4.277 4.120 4.470 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
81 1 18 GLY H 1 19 PRO HD3 . . 3.020 2.873 2.487 3.278 0.258 18 0 "[ . 1 . 2 . 3 . 4]" 1
82 1 18 GLY HA3 1 19 PRO HD3 . . 2.460 2.543 2.375 2.737 0.277 4 0 "[ . 1 . 2 . 3 . 4]" 1
83 1 19 PRO HA 1 19 PRO HD3 . . 3.670 3.790 3.789 3.792 0.122 21 0 "[ . 1 . 2 . 3 . 4]" 1
84 1 19 PRO HA 1 20 THR H . . 3.210 3.482 3.385 3.536 0.326 25 0 "[ . 1 . 2 . 3 . 4]" 1
85 1 19 PRO HA 1 20 THR HA . . 3.830 4.794 4.468 5.250 1.420 12 40 [***********+*******************-********] 1
86 1 19 PRO HA 1 21 VAL H . . 4.040 4.014 2.947 4.837 0.797 33 5 "[* . * *1 . -2 . 3 + . 4]" 1
87 1 19 PRO HD3 1 20 THR H . . 3.920 3.827 3.655 4.337 0.417 3 0 "[ . 1 . 2 . 3 . 4]" 1
88 1 20 THR H 1 20 THR HB . . 3.330 2.537 2.001 3.715 0.385 7 0 "[ . 1 . 2 . 3 . 4]" 1
89 1 20 THR H 1 20 THR MG . . 3.800 3.071 2.355 3.648 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
90 1 20 THR H 1 21 VAL QG . . 5.410 3.889 2.102 4.820 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
91 1 20 THR MG 1 21 VAL HA . . 5.260 3.865 2.890 4.648 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
92 1 21 VAL H 1 21 VAL HA . . 2.400 2.696 2.254 2.935 0.535 15 2 "[ . 1 -+ 2 . 3 . 4]" 1
93 1 21 VAL H 1 21 VAL HB . . 2.400 3.302 2.932 3.547 1.147 20 40 [************-******+********************] 1
94 1 21 VAL H 1 21 VAL QG . . 3.430 1.754 1.630 2.089 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
95 1 21 VAL HA 1 25 ILE H . . 2.490 2.938 2.590 3.252 0.762 17 15 "[ . * *1 *- + ** * * *** . ***]" 1
96 1 21 VAL HA 1 25 ILE MD . . 3.430 2.896 2.736 3.156 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
97 1 21 VAL HA 1 25 ILE HG13 . . 2.930 1.809 1.618 1.985 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
98 1 21 VAL HB 1 25 ILE H . . 2.650 3.220 2.567 3.636 0.986 26 32 "[****** ******-**** 2** **+***3*** *** *]" 1
99 1 21 VAL QG 1 22 LEU HA . . 4.170 3.106 2.759 4.030 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
100 1 22 LEU H 1 22 LEU HA . . 3.080 2.488 2.208 2.918 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
101 1 22 LEU HA 1 22 LEU MD2 . . 3.430 2.839 1.913 4.032 0.602 29 3 "[ . 1 . 2 . +3* . - 4]" 1
102 1 22 LEU HA 1 25 ILE H . . 3.420 4.022 3.676 4.323 0.903 35 22 "[* ** **1 ** .***-2 *** *3* **+** *]" 1
103 1 24 ILE H 1 24 ILE HA . . 2.590 2.925 2.882 2.939 0.349 27 0 "[ . 1 . 2 . 3 . 4]" 1
104 1 24 ILE H 1 24 ILE HG13 . . 2.400 2.246 1.928 2.929 0.529 14 2 "[ . 1 +- 2 . 3 . 4]" 1
105 1 24 ILE H 1 25 ILE H . . 2.400 1.943 1.797 2.213 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
106 1 24 ILE HA 1 24 ILE HB . . 2.400 2.559 2.436 2.673 0.273 20 0 "[ . 1 . 2 . 3 . 4]" 1
107 1 24 ILE HA 1 24 ILE HG13 . . 2.770 3.606 3.571 3.730 0.960 14 40 [*************+**********-***************] 1
108 1 24 ILE HG13 1 26 ARG H . . 3.300 3.357 2.998 3.675 0.375 26 0 "[ . 1 . 2 . 3 . 4]" 1
109 1 25 ILE H 1 25 ILE HA . . 2.900 2.937 2.930 2.941 0.041 39 0 "[ . 1 . 2 . 3 . 4]" 1
110 1 25 ILE H 1 25 ILE HB . . 2.400 3.026 2.948 3.144 0.744 9 40 [********+**************-****************] 1
111 1 25 ILE H 1 25 ILE MD . . 4.050 3.780 3.667 3.931 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
112 1 25 ILE H 1 25 ILE HG13 . . 2.400 2.157 1.948 2.463 0.063 32 0 "[ . 1 . 2 . 3 . 4]" 1
113 1 25 ILE HA 1 26 ARG H . . 2.800 3.541 3.505 3.591 0.791 29 40 [**-*************************+***********] 1
114 1 25 ILE HG13 1 28 ALA H . . 3.760 4.278 4.139 4.425 0.665 16 23 "[** * *** ** .+** 2-* ** * *3* **** *]" 1
115 1 26 ARG H 1 26 ARG HA . . 2.860 2.178 2.173 2.185 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
116 1 26 ARG HA 1 27 ILE H . . 2.990 3.116 3.028 3.161 0.171 29 0 "[ . 1 . 2 . 3 . 4]" 1
117 1 27 ILE H 1 27 ILE HB . . 2.400 2.600 2.521 2.647 0.247 16 0 "[ . 1 . 2 . 3 . 4]" 1
118 1 27 ILE H 1 28 ALA H . . 2.400 2.065 1.998 2.165 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
119 1 27 ILE HB 1 28 ALA H . . 2.430 2.492 2.427 2.554 0.124 35 0 "[ . 1 . 2 . 3 . 4]" 1
120 1 27 ILE MD 1 28 ALA H . . 4.360 3.723 3.677 3.796 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
121 1 28 ALA H 1 28 ALA HA . . 2.520 2.218 2.210 2.248 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
122 1 28 ALA H 1 28 ALA MB . . 3.430 2.889 2.837 2.999 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
123 1 28 ALA H 1 29 GLY H . . 2.590 2.568 2.289 2.641 0.051 6 0 "[ . 1 . 2 . 3 . 4]" 1
124 1 28 ALA HA 1 29 GLY H . . 2.900 2.843 2.555 2.922 0.022 13 0 "[ . 1 . 2 . 3 . 4]" 1
125 1 29 GLY H 1 29 GLY HA3 . . 2.400 2.323 2.244 2.634 0.234 18 0 "[ . 1 . 2 . 3 . 4]" 1
stop_
save_
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