NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
640968 |
5zcz   |
27354 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_5zcz
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 226
_Distance_constraint_stats_list.Viol_count 688
_Distance_constraint_stats_list.Viol_total 3962.382
_Distance_constraint_stats_list.Viol_max 1.419
_Distance_constraint_stats_list.Viol_rms 0.1414
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0438
_Distance_constraint_stats_list.Viol_average_violations_only 0.2880
_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 MET 2.322 0.460 2 0 "[ . 1 . 2]"
1 2 LEU 26.571 0.989 1 14 "[+* ****-1** *.*** *]"
1 3 LYS 13.446 0.776 2 4 "[ + . * 1 *.- 2]"
1 4 LEU 31.751 1.419 5 20 [****+***-***********]
1 5 LYS 3.744 0.599 9 1 "[ . +1 . 2]"
1 6 VAL 2.691 0.350 13 0 "[ . 1 . 2]"
1 7 GLU 1.069 0.237 11 0 "[ . 1 . 2]"
1 9 MET 0.776 0.350 13 0 "[ . 1 . 2]"
1 15 VAL 8.485 1.057 7 7 "[ - **+*** . 2]"
1 16 MET 0.000 0.000 . 0 "[ . 1 . 2]"
1 17 ALA 0.019 0.019 7 0 "[ . 1 . 2]"
1 18 VAL 2.540 0.354 20 0 "[ . 1 . 2]"
1 19 THR 0.104 0.085 2 0 "[ . 1 . 2]"
1 20 LYS 0.026 0.026 2 0 "[ . 1 . 2]"
1 21 ALA 0.026 0.026 2 0 "[ . 1 . 2]"
1 22 LEU 17.736 0.949 5 6 "[ * +*** 1 .- 2]"
1 23 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 24 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 25 VAL 1.014 0.314 2 0 "[ . 1 . 2]"
1 26 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 27 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 28 VAL 28.436 0.926 6 20 [*-***+**************]
1 29 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 30 LYS 3.136 0.629 2 1 "[ + . 1 . 2]"
1 31 VAL 17.175 0.748 8 6 "[ - *. *+*1 *. 2]"
1 32 GLU 5.867 0.287 17 0 "[ . 1 . 2]"
1 33 VAL 3.564 0.545 2 1 "[ + . 1 . 2]"
1 34 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 35 LEU 12.253 1.057 7 7 "[ - **+*** . 2]"
1 36 GLU 3.768 0.352 2 0 "[ . 1 . 2]"
1 37 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 38 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 39 GLU 1.052 0.401 2 0 "[ . 1 . 2]"
1 40 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 41 LEU 2.053 0.849 2 1 "[ + . 1 . 2]"
1 42 VAL 41.734 0.989 1 17 "[+-*******1****.*** *]"
1 43 GLU 0.531 0.054 16 0 "[ . 1 . 2]"
1 44 GLY 12.704 0.682 5 7 "[ ** + **1 * . - 2]"
1 45 THR 0.364 0.095 6 0 "[ . 1 . 2]"
1 46 ALA 21.730 0.804 6 20 [*****+***********-**]
1 47 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
1 49 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 50 ALA 2.228 0.296 2 0 "[ . 1 . 2]"
1 51 LEU 6.243 0.729 18 1 "[ . 1 . + 2]"
1 52 VAL 17.171 1.419 5 20 [****+*************-*]
1 53 GLN 3.220 0.296 2 0 "[ . 1 . 2]"
1 54 ALA 3.035 0.526 16 1 "[ . 1 .+ 2]"
1 55 VAL 17.020 0.826 2 4 "[ + . ** 1 .- 2]"
1 56 GLU 6.927 0.433 10 0 "[ . 1 . 2]"
1 57 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 58 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 59 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 60 TYR 0.000 0.000 . 0 "[ . 1 . 2]"
1 61 LYS 14.081 0.862 2 19 "[*+*-** *************]"
1 62 ALA 16.795 0.862 2 19 "[*+*-** *************]"
1 63 GLU 8.771 0.817 12 9 "[ * -******+ . 2]"
1 64 VAL 8.885 0.817 12 9 "[ * -******+ . 2]"
1 65 LEU 17.722 1.133 2 3 "[ + . -1 .* 2]"
1 66 ALA 5.571 0.271 19 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 MET QB 1 2 LEU H . . 3.410 3.321 2.448 3.870 0.460 2 0 "[ . 1 . 2]" 1
2 1 1 MET HB2 1 2 LEU H . . 4.000 3.983 3.604 4.356 0.356 2 0 "[ . 1 . 2]" 1
3 1 1 MET HB3 1 2 LEU H . . 4.000 3.574 2.491 4.332 0.332 2 0 "[ . 1 . 2]" 1
4 1 2 LEU H 1 2 LEU HB2 . . 3.800 2.489 2.404 2.645 . 0 0 "[ . 1 . 2]" 1
5 1 2 LEU H 1 42 VAL QG . . 3.790 4.132 2.847 4.779 0.989 1 9 "[+* . * -1** . ** *]" 1
6 1 2 LEU HA 1 2 LEU QD . . 3.990 1.976 1.929 2.058 . 0 0 "[ . 1 . 2]" 1
7 1 2 LEU HA 1 51 LEU QD . . 5.230 4.541 4.295 5.002 . 0 0 "[ . 1 . 2]" 1
8 1 2 LEU HB2 1 3 LYS H . . 3.390 3.865 3.600 4.166 0.776 2 4 "[ + . * 1 *.- 2]" 1
9 1 2 LEU HB2 1 42 VAL H . . 3.990 4.309 3.924 4.867 0.877 6 6 "[-* *+ 1 . ** 2]" 1
10 1 2 LEU HB2 1 51 LEU QD . . 3.480 2.792 2.370 3.208 . 0 0 "[ . 1 . 2]" 1
11 1 2 LEU QD 1 3 LYS H . . 3.800 3.450 3.306 3.673 . 0 0 "[ . 1 . 2]" 1
12 1 3 LYS HA 1 4 LEU H . . 3.340 2.360 2.300 2.424 . 0 0 "[ . 1 . 2]" 1
13 1 3 LYS HA 1 4 LEU QD . . 5.440 3.630 3.542 4.347 . 0 0 "[ . 1 . 2]" 1
14 1 3 LYS QB 1 4 LEU H . . 3.860 4.058 3.955 4.126 0.266 14 0 "[ . 1 . 2]" 1
15 1 3 LYS QB 1 65 LEU H . . 3.900 2.111 1.799 3.108 . 0 0 "[ . 1 . 2]" 1
16 1 4 LEU H 1 4 LEU QB . . 3.420 2.089 2.016 2.436 . 0 0 "[ . 1 . 2]" 1
17 1 4 LEU H 1 41 LEU QD . . 3.670 3.202 2.708 4.519 0.849 2 1 "[ + . 1 . 2]" 1
18 1 4 LEU H 1 65 LEU H . . 4.430 4.903 4.765 5.563 1.133 2 3 "[ + . -1 .* 2]" 1
19 1 4 LEU QB 1 4 LEU QD . . 2.800 1.948 1.938 1.959 . 0 0 "[ . 1 . 2]" 1
20 1 4 LEU QB 1 5 LYS H . . 3.970 3.531 2.263 3.743 . 0 0 "[ . 1 . 2]" 1
21 1 4 LEU QD 1 5 LYS H . . 4.070 3.978 3.262 4.112 0.042 9 0 "[ . 1 . 2]" 1
22 1 4 LEU QD 1 51 LEU QB . . 3.730 2.943 2.633 3.224 . 0 0 "[ . 1 . 2]" 1
23 1 4 LEU QD 1 52 VAL H . . 4.080 3.735 3.462 4.381 0.301 2 0 "[ . 1 . 2]" 1
24 1 4 LEU QD 1 52 VAL HA . . 4.600 2.603 2.272 3.196 . 0 0 "[ . 1 . 2]" 1
25 1 4 LEU QD 1 52 VAL HB . . 3.670 4.513 4.283 5.089 1.419 5 20 [****+*************-*] 1
26 1 4 LEU QD 1 62 ALA MB . . 3.330 2.215 2.105 2.350 . 0 0 "[ . 1 . 2]" 1
27 1 4 LEU QD 1 65 LEU H . . 4.460 4.360 4.212 4.636 0.176 2 0 "[ . 1 . 2]" 1
28 1 5 LYS H 1 62 ALA MB . . 4.290 3.020 2.098 3.689 . 0 0 "[ . 1 . 2]" 1
29 1 5 LYS H 1 63 GLU H . . 4.620 3.495 3.163 3.869 . 0 0 "[ . 1 . 2]" 1
30 1 5 LYS HA 1 6 VAL QG . . 4.150 3.618 3.487 3.785 . 0 0 "[ . 1 . 2]" 1
31 1 5 LYS HA 1 65 LEU QD . . 3.720 3.726 3.059 4.319 0.599 9 1 "[ . +1 . 2]" 1
32 1 5 LYS QB 1 6 VAL H . . 3.980 4.044 3.981 4.094 0.114 16 0 "[ . 1 . 2]" 1
33 1 6 VAL H 1 6 VAL HB . . 3.550 2.530 2.496 2.570 . 0 0 "[ . 1 . 2]" 1
34 1 6 VAL H 1 6 VAL MG1 . . 4.290 3.720 3.697 3.748 . 0 0 "[ . 1 . 2]" 1
35 1 6 VAL H 1 6 VAL QG . . 3.530 1.883 1.831 1.944 . 0 0 "[ . 1 . 2]" 1
36 1 6 VAL H 1 6 VAL MG2 . . 4.290 1.888 1.835 1.951 . 0 0 "[ . 1 . 2]" 1
37 1 6 VAL HB 1 7 GLU H . . 4.290 4.177 3.502 4.420 0.130 4 0 "[ . 1 . 2]" 1
38 1 6 VAL QG 1 7 GLU H . . 3.810 2.660 1.778 3.113 . 0 0 "[ . 1 . 2]" 1
39 1 6 VAL QG 1 9 MET H . . 4.720 4.433 3.115 5.070 0.350 13 0 "[ . 1 . 2]" 1
40 1 6 VAL QG 1 62 ALA MB . . 3.670 2.369 1.870 3.022 . 0 0 "[ . 1 . 2]" 1
41 1 6 VAL MG1 1 7 GLU H . . 4.450 2.702 1.781 3.204 . 0 0 "[ . 1 . 2]" 1
42 1 6 VAL MG2 1 7 GLU H . . 4.450 4.080 3.818 4.241 . 0 0 "[ . 1 . 2]" 1
43 1 7 GLU H 1 62 ALA MB . . 4.070 3.774 3.268 4.307 0.237 11 0 "[ . 1 . 2]" 1
44 1 15 VAL QG 1 16 MET H . . 4.190 2.117 1.887 2.462 . 0 0 "[ . 1 . 2]" 1
45 1 15 VAL QG 1 35 LEU H . . 4.550 4.970 4.613 5.607 1.057 7 7 "[ - **+*** . 2]" 1
46 1 15 VAL QG 1 35 LEU QB . . 2.850 2.236 1.922 2.929 0.079 7 0 "[ . 1 . 2]" 1
47 1 17 ALA MB 1 19 THR H . . 4.110 3.233 2.606 4.129 0.019 7 0 "[ . 1 . 2]" 1
48 1 18 VAL HB 1 19 THR H . . 3.480 3.218 2.993 3.565 0.085 2 0 "[ . 1 . 2]" 1
49 1 18 VAL QG 1 19 THR HA . . 5.290 3.981 3.794 4.180 . 0 0 "[ . 1 . 2]" 1
50 1 18 VAL QG 1 22 LEU QD . . 3.570 2.099 1.879 2.403 . 0 0 "[ . 1 . 2]" 1
51 1 18 VAL QG 1 33 VAL QG . . 3.850 3.300 2.911 4.007 0.157 12 0 "[ . 1 . 2]" 1
52 1 18 VAL QG 1 55 VAL HA . . 5.060 4.165 3.672 4.866 . 0 0 "[ . 1 . 2]" 1
53 1 18 VAL QG 1 62 ALA MB . . 4.180 4.227 3.743 4.534 0.354 20 0 "[ . 1 . 2]" 1
54 1 19 THR H 1 19 THR MG . . 4.250 3.701 3.668 3.728 . 0 0 "[ . 1 . 2]" 1
55 1 19 THR MG 1 20 LYS H . . 4.510 3.656 3.475 4.282 . 0 0 "[ . 1 . 2]" 1
56 1 20 LYS QB 1 21 ALA H . . 3.520 3.023 2.815 3.546 0.026 2 0 "[ . 1 . 2]" 1
57 1 21 ALA H 1 21 ALA MB . . 3.520 2.231 2.212 2.408 . 0 0 "[ . 1 . 2]" 1
58 1 21 ALA H 1 22 LEU QD . . 4.080 3.201 2.748 3.413 . 0 0 "[ . 1 . 2]" 1
59 1 21 ALA MB 1 22 LEU H . . 3.940 2.836 2.529 3.324 . 0 0 "[ . 1 . 2]" 1
60 1 21 ALA MB 1 55 VAL HA . . 4.200 2.488 2.037 2.812 . 0 0 "[ . 1 . 2]" 1
61 1 22 LEU H 1 22 LEU MD1 . . 4.100 3.584 3.366 3.707 . 0 0 "[ . 1 . 2]" 1
62 1 22 LEU H 1 22 LEU QD . . 3.390 2.133 1.964 2.434 . 0 0 "[ . 1 . 2]" 1
63 1 22 LEU H 1 22 LEU MD2 . . 4.100 2.150 1.977 2.472 . 0 0 "[ . 1 . 2]" 1
64 1 22 LEU H 1 55 VAL QG . . 4.260 4.095 3.801 4.586 0.326 2 0 "[ . 1 . 2]" 1
65 1 22 LEU HA 1 22 LEU MD1 . . 4.430 1.948 1.885 2.084 . 0 0 "[ . 1 . 2]" 1
66 1 22 LEU HA 1 22 LEU QD . . 3.390 1.915 1.857 2.056 . 0 0 "[ . 1 . 2]" 1
67 1 22 LEU HA 1 22 LEU MD2 . . 4.430 2.832 2.685 3.160 . 0 0 "[ . 1 . 2]" 1
68 1 22 LEU HA 1 54 ALA MB . . 3.480 3.500 2.719 4.006 0.526 16 1 "[ . 1 .+ 2]" 1
69 1 22 LEU QB 1 28 VAL QG . . 3.130 2.813 2.433 3.296 0.166 2 0 "[ . 1 . 2]" 1
70 1 22 LEU QD 1 23 LYS H . . 4.460 3.765 3.681 3.851 . 0 0 "[ . 1 . 2]" 1
71 1 22 LEU QD 1 28 VAL QG . . 4.000 3.462 3.105 4.143 0.143 2 0 "[ . 1 . 2]" 1
72 1 22 LEU QD 1 42 VAL H . . 5.440 5.530 5.021 6.389 0.949 5 2 "[ +- 1 . 2]" 1
73 1 22 LEU QD 1 42 VAL HB . . 4.910 4.505 4.221 5.111 0.201 5 0 "[ . 1 . 2]" 1
74 1 22 LEU QD 1 42 VAL QG . . 3.530 2.343 1.979 3.026 . 0 0 "[ . 1 . 2]" 1
75 1 22 LEU QD 1 54 ALA MB . . 3.880 3.247 2.460 3.882 0.002 16 0 "[ . 1 . 2]" 1
76 1 22 LEU QD 1 55 VAL H . . 3.830 3.913 3.341 4.392 0.562 8 3 "[ . *+ 1 .- 2]" 1
77 1 22 LEU QD 1 55 VAL QG . . 2.840 1.977 1.720 2.176 . 0 0 "[ . 1 . 2]" 1
78 1 22 LEU QD 1 62 ALA MB . . 4.600 4.146 3.727 4.476 . 0 0 "[ . 1 . 2]" 1
79 1 22 LEU MD1 1 55 VAL H . . 4.680 4.105 3.434 4.716 0.036 8 0 "[ . 1 . 2]" 1
80 1 22 LEU MD2 1 55 VAL H . . 4.680 4.972 4.526 5.506 0.826 2 4 "[ + . *- 1 .* 2]" 1
81 1 23 LYS H 1 23 LYS QB . . 3.320 2.171 2.123 2.301 . 0 0 "[ . 1 . 2]" 1
82 1 23 LYS H 1 24 LYS H . . 4.180 2.779 2.392 2.961 . 0 0 "[ . 1 . 2]" 1
83 1 23 LYS QB 1 24 LYS H . . 3.470 3.057 2.980 3.257 . 0 0 "[ . 1 . 2]" 1
84 1 24 LYS H 1 24 LYS QB . . 3.240 2.386 2.307 2.468 . 0 0 "[ . 1 . 2]" 1
85 1 24 LYS QB 1 25 VAL H . . 3.520 3.156 3.057 3.318 . 0 0 "[ . 1 . 2]" 1
86 1 25 VAL H 1 25 VAL QG . . 3.480 2.290 2.095 2.639 . 0 0 "[ . 1 . 2]" 1
87 1 25 VAL H 1 28 VAL HB . . 4.310 3.845 3.476 4.390 0.080 2 0 "[ . 1 . 2]" 1
88 1 25 VAL H 1 28 VAL QG . . 4.390 3.486 3.311 3.827 . 0 0 "[ . 1 . 2]" 1
89 1 25 VAL QG 1 51 LEU H . . 3.520 3.450 3.263 3.834 0.314 2 0 "[ . 1 . 2]" 1
90 1 26 PRO HA 1 27 GLY H . . 3.310 2.247 2.197 2.425 . 0 0 "[ . 1 . 2]" 1
91 1 26 PRO HA 1 28 VAL H . . 4.800 3.548 3.300 3.798 . 0 0 "[ . 1 . 2]" 1
92 1 27 GLY H 1 28 VAL H . . 4.640 2.835 2.757 2.999 . 0 0 "[ . 1 . 2]" 1
93 1 27 GLY H 1 28 VAL QG . . 5.320 4.532 4.475 4.639 . 0 0 "[ . 1 . 2]" 1
94 1 28 VAL H 1 28 VAL QG . . 3.630 2.302 2.209 2.362 . 0 0 "[ . 1 . 2]" 1
95 1 28 VAL H 1 46 ALA H . . 4.090 4.749 4.388 4.894 0.804 6 18 "[** **+*********** -*]" 1
96 1 28 VAL H 1 46 ALA MB . . 4.520 3.184 2.953 3.635 . 0 0 "[ . 1 . 2]" 1
97 1 28 VAL HA 1 42 VAL QG . . 4.020 4.482 4.213 4.946 0.926 6 9 "[ -* *+* 1 ** .* * 2]" 1
98 1 28 VAL HA 1 51 LEU QD . . 4.760 4.868 4.643 5.489 0.729 18 1 "[ . 1 . + 2]" 1
99 1 28 VAL HB 1 29 GLU H . . 4.680 4.302 3.799 4.434 . 0 0 "[ . 1 . 2]" 1
100 1 28 VAL QG 1 29 GLU H . . 3.850 2.671 2.035 2.950 . 0 0 "[ . 1 . 2]" 1
101 1 28 VAL QG 1 42 VAL HA . . 3.780 3.901 3.600 4.270 0.490 6 0 "[ . 1 . 2]" 1
102 1 28 VAL QG 1 43 GLU H . . 4.020 3.239 2.856 4.065 0.045 6 0 "[ . 1 . 2]" 1
103 1 28 VAL QG 1 44 GLY H . . 4.350 4.137 3.478 4.395 0.045 8 0 "[ . 1 . 2]" 1
104 1 28 VAL QG 1 45 THR H . . 4.520 4.337 3.566 4.615 0.095 6 0 "[ . 1 . 2]" 1
105 1 30 LYS H 1 30 LYS QB . . 3.320 2.631 2.545 2.732 . 0 0 "[ . 1 . 2]" 1
106 1 30 LYS H 1 31 VAL HA . . 4.850 4.899 4.799 5.054 0.204 6 0 "[ . 1 . 2]" 1
107 1 30 LYS H 1 44 GLY HA2 . . 4.540 4.565 4.173 5.169 0.629 2 1 "[ + . 1 . 2]" 1
108 1 30 LYS H 1 44 GLY HA3 . . 4.560 4.413 3.853 4.708 0.148 3 0 "[ . 1 . 2]" 1
109 1 30 LYS HA 1 31 VAL H . . 3.440 2.292 2.082 2.415 . 0 0 "[ . 1 . 2]" 1
110 1 30 LYS QB 1 31 VAL H . . 3.560 2.718 2.438 3.087 . 0 0 "[ . 1 . 2]" 1
111 1 31 VAL H 1 31 VAL QG . . 3.660 2.909 2.855 2.977 . 0 0 "[ . 1 . 2]" 1
112 1 31 VAL HA 1 42 VAL QG . . 4.910 2.855 2.547 3.149 . 0 0 "[ . 1 . 2]" 1
113 1 31 VAL HA 1 43 GLU H . . 3.880 3.554 3.276 3.808 . 0 0 "[ . 1 . 2]" 1
114 1 31 VAL HB 1 32 GLU H . . 3.720 3.952 3.892 4.007 0.287 17 0 "[ . 1 . 2]" 1
115 1 31 VAL QG 1 32 GLU H . . 3.400 2.245 2.160 2.335 . 0 0 "[ . 1 . 2]" 1
116 1 31 VAL QG 1 33 VAL H . . 3.840 3.816 2.853 4.385 0.545 2 1 "[ + . 1 . 2]" 1
117 1 31 VAL QG 1 42 VAL H . . 4.210 4.665 4.414 4.958 0.748 8 6 "[ - *. *+*1 *. 2]" 1
118 1 31 VAL QG 1 42 VAL HA . . 3.600 2.909 2.628 3.297 . 0 0 "[ . 1 . 2]" 1
119 1 31 VAL MG1 1 32 GLU H . . 4.160 2.258 2.170 2.350 . 0 0 "[ . 1 . 2]" 1
120 1 31 VAL MG1 1 42 VAL HA . . 4.120 3.366 2.965 3.760 . 0 0 "[ . 1 . 2]" 1
121 1 31 VAL MG2 1 32 GLU H . . 4.160 3.933 3.884 3.996 . 0 0 "[ . 1 . 2]" 1
122 1 31 VAL MG2 1 42 VAL HA . . 4.120 3.190 2.901 3.647 . 0 0 "[ . 1 . 2]" 1
123 1 32 GLU H 1 33 VAL QG . . 4.220 3.289 3.011 3.641 . 0 0 "[ . 1 . 2]" 1
124 1 32 GLU H 1 41 LEU H . . 4.080 3.283 2.986 3.536 . 0 0 "[ . 1 . 2]" 1
125 1 32 GLU H 1 41 LEU QB . . 3.820 3.381 2.927 3.622 . 0 0 "[ . 1 . 2]" 1
126 1 32 GLU H 1 42 VAL HA . . 3.780 3.327 2.975 3.545 . 0 0 "[ . 1 . 2]" 1
127 1 32 GLU HA 1 33 VAL H . . 3.310 2.228 2.167 2.334 . 0 0 "[ . 1 . 2]" 1
128 1 32 GLU QB 1 33 VAL H . . 3.830 3.821 2.707 4.076 0.246 17 0 "[ . 1 . 2]" 1
129 1 32 GLU QB 1 41 LEU H . . 3.980 3.658 3.296 4.071 0.091 16 0 "[ . 1 . 2]" 1
130 1 33 VAL H 1 33 VAL HB . . 4.120 3.804 3.660 3.894 . 0 0 "[ . 1 . 2]" 1
131 1 33 VAL H 1 33 VAL QG . . 3.370 2.046 1.834 2.245 . 0 0 "[ . 1 . 2]" 1
132 1 33 VAL HB 1 34 SER H . . 3.700 2.640 2.154 2.710 . 0 0 "[ . 1 . 2]" 1
133 1 33 VAL QG 1 34 SER H . . 4.050 3.261 3.022 3.318 . 0 0 "[ . 1 . 2]" 1
134 1 34 SER HA 1 35 LEU H . . 3.520 2.188 2.151 2.220 . 0 0 "[ . 1 . 2]" 1
135 1 34 SER HA 1 36 GLU H . . 4.290 3.538 3.351 3.765 . 0 0 "[ . 1 . 2]" 1
136 1 34 SER QB 1 37 LYS H . . 4.680 3.148 2.929 3.574 . 0 0 "[ . 1 . 2]" 1
137 1 34 SER QB 1 39 GLU H . . 4.830 2.926 2.512 3.541 . 0 0 "[ . 1 . 2]" 1
138 1 35 LEU H 1 35 LEU HB2 . . 3.990 2.491 2.398 2.586 . 0 0 "[ . 1 . 2]" 1
139 1 35 LEU H 1 35 LEU QB . . 3.390 2.445 2.363 2.527 . 0 0 "[ . 1 . 2]" 1
140 1 35 LEU H 1 35 LEU HB3 . . 3.990 3.557 3.534 3.571 . 0 0 "[ . 1 . 2]" 1
141 1 35 LEU H 1 35 LEU MD1 . . 4.440 3.440 3.312 3.545 . 0 0 "[ . 1 . 2]" 1
142 1 35 LEU H 1 35 LEU MD2 . . 4.440 3.187 2.971 3.421 . 0 0 "[ . 1 . 2]" 1
143 1 35 LEU H 1 36 GLU H . . 4.230 2.733 2.635 2.806 . 0 0 "[ . 1 . 2]" 1
144 1 35 LEU HA 1 35 LEU QD . . 4.150 1.985 1.906 2.139 . 0 0 "[ . 1 . 2]" 1
145 1 35 LEU QB 1 36 GLU H . . 3.430 3.052 2.915 3.402 . 0 0 "[ . 1 . 2]" 1
146 1 35 LEU HB2 1 36 GLU H . . 3.930 3.146 2.992 3.571 . 0 0 "[ . 1 . 2]" 1
147 1 35 LEU HB3 1 36 GLU H . . 3.930 4.118 3.986 4.282 0.352 2 0 "[ . 1 . 2]" 1
148 1 37 LYS HA 1 39 GLU H . . 5.090 4.521 4.079 4.808 . 0 0 "[ . 1 . 2]" 1
149 1 37 LYS QB 1 38 GLY H . . 3.710 3.286 3.118 3.387 . 0 0 "[ . 1 . 2]" 1
150 1 38 GLY H 1 39 GLU H . . 4.000 2.595 2.496 2.819 . 0 0 "[ . 1 . 2]" 1
151 1 39 GLU HA 1 41 LEU QD . . 4.320 4.178 3.805 4.721 0.401 2 0 "[ . 1 . 2]" 1
152 1 39 GLU QB 1 40 ALA H . . 3.890 2.622 2.415 2.706 . 0 0 "[ . 1 . 2]" 1
153 1 40 ALA H 1 41 LEU QD . . 3.670 2.958 2.711 3.234 . 0 0 "[ . 1 . 2]" 1
154 1 40 ALA HA 1 41 LEU H . . 3.390 2.150 2.114 2.334 . 0 0 "[ . 1 . 2]" 1
155 1 41 LEU H 1 41 LEU QB . . 3.240 2.457 2.357 2.789 . 0 0 "[ . 1 . 2]" 1
156 1 41 LEU H 1 41 LEU QD . . 3.690 2.220 2.035 2.705 . 0 0 "[ . 1 . 2]" 1
157 1 41 LEU HA 1 41 LEU QD . . 3.720 2.009 1.892 3.066 . 0 0 "[ . 1 . 2]" 1
158 1 41 LEU HA 1 42 VAL H . . 3.330 2.318 2.253 2.468 . 0 0 "[ . 1 . 2]" 1
159 1 41 LEU HA 1 42 VAL QG . . 4.760 3.221 3.100 3.278 . 0 0 "[ . 1 . 2]" 1
160 1 41 LEU QB 1 41 LEU QD . . 2.700 2.051 1.882 2.067 . 0 0 "[ . 1 . 2]" 1
161 1 41 LEU QB 1 42 VAL H . . 3.730 2.696 2.256 3.005 . 0 0 "[ . 1 . 2]" 1
162 1 42 VAL H 1 42 VAL HB . . 4.110 3.863 3.845 3.940 . 0 0 "[ . 1 . 2]" 1
163 1 42 VAL H 1 42 VAL MG1 . . 4.070 3.028 2.955 3.107 . 0 0 "[ . 1 . 2]" 1
164 1 42 VAL H 1 42 VAL QG . . 3.370 2.196 2.146 2.314 . 0 0 "[ . 1 . 2]" 1
165 1 42 VAL H 1 42 VAL MG2 . . 4.070 2.255 2.194 2.395 . 0 0 "[ . 1 . 2]" 1
166 1 42 VAL HB 1 44 GLY H . . 4.280 4.255 3.380 4.607 0.327 3 0 "[ . 1 . 2]" 1
167 1 42 VAL QG 1 43 GLU H . . 3.740 3.204 3.028 3.392 . 0 0 "[ . 1 . 2]" 1
168 1 42 VAL QG 1 44 GLY H . . 3.900 3.374 3.156 3.660 . 0 0 "[ . 1 . 2]" 1
169 1 42 VAL MG1 1 43 GLU H . . 4.790 3.750 3.642 3.889 . 0 0 "[ . 1 . 2]" 1
170 1 42 VAL MG2 1 43 GLU H . . 4.790 3.484 3.192 3.738 . 0 0 "[ . 1 . 2]" 1
171 1 43 GLU QB 1 44 GLY H . . 4.030 4.036 3.709 4.084 0.054 16 0 "[ . 1 . 2]" 1
172 1 44 GLY H 1 46 ALA H . . 3.860 4.287 3.897 4.542 0.682 5 6 "[ * + **1 * . - 2]" 1
173 1 44 GLY HA3 1 46 ALA MB . . 4.470 3.952 3.713 4.091 . 0 0 "[ . 1 . 2]" 1
174 1 45 THR H 1 45 THR MG . . 4.180 2.630 2.135 2.853 . 0 0 "[ . 1 . 2]" 1
175 1 45 THR H 1 46 ALA H . . 4.060 2.696 2.557 2.909 . 0 0 "[ . 1 . 2]" 1
176 1 45 THR HA 1 45 THR MG . . 3.480 2.309 2.210 2.410 . 0 0 "[ . 1 . 2]" 1
177 1 46 ALA HA 1 47 ASP H . . 3.440 2.495 2.404 2.554 . 0 0 "[ . 1 . 2]" 1
178 1 49 LYS H 1 50 ALA H . . 4.060 2.571 2.473 2.668 . 0 0 "[ . 1 . 2]" 1
179 1 49 LYS H 1 51 LEU H . . 4.750 4.216 4.051 4.444 . 0 0 "[ . 1 . 2]" 1
180 1 50 ALA H 1 50 ALA MB . . 3.610 2.236 2.197 2.474 . 0 0 "[ . 1 . 2]" 1
181 1 50 ALA H 1 53 GLN H . . 5.200 4.739 4.316 4.846 . 0 0 "[ . 1 . 2]" 1
182 1 50 ALA MB 1 51 LEU H . . 3.470 2.704 2.585 3.304 . 0 0 "[ . 1 . 2]" 1
183 1 50 ALA MB 1 53 GLN H . . 4.620 4.719 4.460 4.916 0.296 2 0 "[ . 1 . 2]" 1
184 1 51 LEU H 1 51 LEU QB . . 3.460 2.196 2.155 2.466 . 0 0 "[ . 1 . 2]" 1
185 1 51 LEU H 1 51 LEU QD . . 3.550 3.561 3.494 3.859 0.309 2 0 "[ . 1 . 2]" 1
186 1 51 LEU HA 1 51 LEU MD1 . . 3.710 2.008 1.957 2.065 . 0 0 "[ . 1 . 2]" 1
187 1 51 LEU HA 1 51 LEU QD . . 3.220 2.000 1.951 2.056 . 0 0 "[ . 1 . 2]" 1
188 1 51 LEU HA 1 51 LEU MD2 . . 3.710 3.782 3.755 3.816 0.106 2 0 "[ . 1 . 2]" 1
189 1 51 LEU HA 1 53 GLN H . . 4.220 4.232 4.027 4.464 0.244 15 0 "[ . 1 . 2]" 1
190 1 51 LEU QB 1 52 VAL H . . 3.540 2.391 2.135 3.396 . 0 0 "[ . 1 . 2]" 1
191 1 52 VAL H 1 52 VAL HB . . 3.820 2.473 2.343 2.615 . 0 0 "[ . 1 . 2]" 1
192 1 52 VAL H 1 53 GLN H . . 4.000 2.604 1.761 2.713 . 0 0 "[ . 1 . 2]" 1
193 1 52 VAL HB 1 53 GLN H . . 3.350 3.016 2.717 3.113 . 0 0 "[ . 1 . 2]" 1
194 1 53 GLN QB 1 54 ALA H . . 3.740 2.782 2.615 3.137 . 0 0 "[ . 1 . 2]" 1
195 1 54 ALA H 1 54 ALA MB . . 3.330 2.161 2.003 2.203 . 0 0 "[ . 1 . 2]" 1
196 1 54 ALA H 1 55 VAL H . . 4.040 2.798 2.588 2.923 . 0 0 "[ . 1 . 2]" 1
197 1 54 ALA H 1 55 VAL QG . . 3.960 3.567 3.322 3.650 . 0 0 "[ . 1 . 2]" 1
198 1 54 ALA MB 1 55 VAL H . . 3.720 2.439 2.175 2.631 . 0 0 "[ . 1 . 2]" 1
199 1 54 ALA MB 1 57 GLU H . . 4.970 4.547 4.356 4.900 . 0 0 "[ . 1 . 2]" 1
200 1 55 VAL H 1 55 VAL HB . . 3.900 3.586 3.563 3.612 . 0 0 "[ . 1 . 2]" 1
201 1 55 VAL H 1 55 VAL QG . . 3.550 1.769 1.717 1.846 . 0 0 "[ . 1 . 2]" 1
202 1 55 VAL H 1 56 GLU H . . 3.960 2.552 2.438 2.699 . 0 0 "[ . 1 . 2]" 1
203 1 55 VAL HB 1 56 GLU H . . 3.650 3.996 3.911 4.083 0.433 10 0 "[ . 1 . 2]" 1
204 1 55 VAL QG 1 56 GLU HA . . 4.620 3.377 3.258 3.441 . 0 0 "[ . 1 . 2]" 1
205 1 56 GLU QB 1 57 GLU H . . 3.510 2.929 2.656 3.070 . 0 0 "[ . 1 . 2]" 1
206 1 57 GLU H 1 58 GLU H . . 4.750 2.487 2.247 2.578 . 0 0 "[ . 1 . 2]" 1
207 1 57 GLU QB 1 58 GLU H . . 3.820 2.950 2.817 3.060 . 0 0 "[ . 1 . 2]" 1
208 1 58 GLU QB 1 59 GLY H . . 4.120 3.253 3.107 3.353 . 0 0 "[ . 1 . 2]" 1
209 1 58 GLU QB 1 60 TYR H . . 4.400 2.968 2.744 3.204 . 0 0 "[ . 1 . 2]" 1
210 1 61 LYS H 1 62 ALA MB . . 4.430 5.128 4.872 5.292 0.862 2 19 "[*+*-** *************]" 1
211 1 61 LYS QB 1 62 ALA H . . 3.350 2.466 2.157 3.476 0.126 4 0 "[ . 1 . 2]" 1
212 1 62 ALA MB 1 63 GLU H . . 4.750 3.485 3.262 3.711 . 0 0 "[ . 1 . 2]" 1
213 1 63 GLU H 1 64 VAL H . . 4.640 4.506 4.403 4.638 . 0 0 "[ . 1 . 2]" 1
214 1 63 GLU QB 1 64 VAL H . . 3.200 3.567 2.278 4.017 0.817 12 9 "[ * -******+ . 2]" 1
215 1 64 VAL H 1 64 VAL QG . . 3.230 1.730 1.695 1.785 . 0 0 "[ . 1 . 2]" 1
216 1 64 VAL QG 1 65 LEU H . . 3.700 3.594 2.917 3.739 0.039 10 0 "[ . 1 . 2]" 1
217 1 65 LEU H 1 65 LEU QB . . 3.360 2.415 2.329 2.638 . 0 0 "[ . 1 . 2]" 1
218 1 65 LEU H 1 66 ALA MB . . 4.410 4.061 3.472 4.609 0.199 18 0 "[ . 1 . 2]" 1
219 1 65 LEU HA 1 65 LEU MD1 . . 4.250 3.812 3.776 3.835 . 0 0 "[ . 1 . 2]" 1
220 1 65 LEU HA 1 65 LEU QD . . 3.690 1.964 1.922 2.030 . 0 0 "[ . 1 . 2]" 1
221 1 65 LEU HA 1 65 LEU MD2 . . 4.250 1.971 1.928 2.038 . 0 0 "[ . 1 . 2]" 1
222 1 65 LEU HA 1 66 ALA H . . 3.320 2.698 2.381 3.233 . 0 0 "[ . 1 . 2]" 1
223 1 65 LEU QB 1 65 LEU QD . . 2.730 1.931 1.906 1.944 . 0 0 "[ . 1 . 2]" 1
224 1 65 LEU QB 1 66 ALA H . . 3.690 3.864 3.513 3.961 0.271 19 0 "[ . 1 . 2]" 1
225 1 65 LEU QD 1 66 ALA H . . 4.120 4.123 3.901 4.387 0.267 2 0 "[ . 1 . 2]" 1
226 1 66 ALA H 1 66 ALA MB . . 3.370 2.547 2.265 2.698 . 0 0 "[ . 1 . 2]" 1
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