NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
601247 |
2n9c   |
25900 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2n9c
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 196
_Distance_constraint_stats_list.Viol_count 442
_Distance_constraint_stats_list.Viol_total 357.808
_Distance_constraint_stats_list.Viol_max 0.385
_Distance_constraint_stats_list.Viol_rms 0.0212
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0029
_Distance_constraint_stats_list.Viol_average_violations_only 0.0324
_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 0.020 0.014 6 0 "[ . 1 . 2 .]"
1 2 THR 0.429 0.024 17 0 "[ . 1 . 2 .]"
1 3 GLU 6.543 0.385 23 0 "[ . 1 . 2 .]"
1 4 TYR 8.425 0.385 23 0 "[ . 1 . 2 .]"
1 5 LYS 2.015 0.074 25 0 "[ . 1 . 2 .]"
1 6 LEU 0.850 0.056 19 0 "[ . 1 . 2 .]"
1 7 VAL 0.211 0.011 5 0 "[ . 1 . 2 .]"
1 8 VAL 0.287 0.024 25 0 "[ . 1 . 2 .]"
1 9 VAL 4.184 0.332 5 0 "[ . 1 . 2 .]"
1 10 GLY 0.306 0.011 25 0 "[ . 1 . 2 .]"
1 11 ALA 0.024 0.004 14 0 "[ . 1 . 2 .]"
1 12 GLY 0.870 0.332 5 0 "[ . 1 . 2 .]"
1 13 GLY 0.009 0.003 23 0 "[ . 1 . 2 .]"
1 14 VAL 2.876 0.267 2 0 "[ . 1 . 2 .]"
1 15 GLY 0.008 0.003 23 0 "[ . 1 . 2 .]"
1 16 LYS 0.051 0.008 11 0 "[ . 1 . 2 .]"
1 17 SER 0.046 0.008 11 0 "[ . 1 . 2 .]"
1 18 HIS 0.002 0.002 6 0 "[ . 1 . 2 .]"
1 19 VAL 0.006 0.002 22 0 "[ . 1 . 2 .]"
1 20 TRP 0.023 0.002 3 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 H1 1 1 MET HB2 . . 3.160 2.774 2.163 3.055 . 0 0 "[ . 1 . 2 .]" 1
2 1 1 MET H1 1 1 MET HB3 . . 3.160 2.764 2.626 3.164 0.004 6 0 "[ . 1 . 2 .]" 1
3 1 1 MET H1 1 1 MET QG . . 4.320 4.067 3.771 4.136 . 0 0 "[ . 1 . 2 .]" 1
4 1 1 MET H1 1 2 THR H . . 3.160 3.025 2.624 3.174 0.014 6 0 "[ . 1 . 2 .]" 1
5 1 1 MET QG 1 2 THR H . . 4.530 4.226 4.086 4.529 . 0 0 "[ . 1 . 2 .]" 1
6 1 2 THR H 1 2 THR HB . . 2.980 2.979 2.868 2.992 0.012 25 0 "[ . 1 . 2 .]" 1
7 1 2 THR H 1 2 THR MG . . 3.160 2.112 1.972 2.165 . 0 0 "[ . 1 . 2 .]" 1
8 1 2 THR H 1 3 GLU H . . 2.990 1.918 1.896 2.082 . 0 0 "[ . 1 . 2 .]" 1
9 1 2 THR HA 1 5 LYS QB . . 5.080 5.086 5.056 5.104 0.024 17 0 "[ . 1 . 2 .]" 1
10 1 2 THR MG 1 3 GLU H . . 3.500 2.256 1.985 2.414 . 0 0 "[ . 1 . 2 .]" 1
11 1 2 THR MG 1 3 GLU HA . . 4.680 3.899 3.814 4.128 . 0 0 "[ . 1 . 2 .]" 1
12 1 2 THR MG 1 3 GLU QB . . 4.310 2.380 2.338 2.653 . 0 0 "[ . 1 . 2 .]" 1
13 1 2 THR MG 1 3 GLU QG . . 4.930 4.151 4.036 4.310 . 0 0 "[ . 1 . 2 .]" 1
14 1 2 THR MG 1 4 TYR H . . 4.060 3.223 2.882 3.346 . 0 0 "[ . 1 . 2 .]" 1
15 1 2 THR MG 1 4 TYR QB . . 5.450 5.297 4.946 5.411 . 0 0 "[ . 1 . 2 .]" 1
16 1 2 THR MG 1 4 TYR HD1 . . 4.800 4.643 4.139 4.802 0.002 19 0 "[ . 1 . 2 .]" 1
17 1 2 THR MG 1 4 TYR HE1 . . 4.450 4.308 3.851 4.454 0.004 9 0 "[ . 1 . 2 .]" 1
18 1 2 THR MG 1 5 LYS H . . 4.070 3.253 2.675 3.442 . 0 0 "[ . 1 . 2 .]" 1
19 1 2 THR MG 1 5 LYS QB . . 5.030 2.791 2.235 3.003 . 0 0 "[ . 1 . 2 .]" 1
20 1 2 THR MG 1 5 LYS QD . . 3.800 2.133 1.825 2.468 . 0 0 "[ . 1 . 2 .]" 1
21 1 2 THR MG 1 5 LYS QE . . 4.690 3.409 2.869 4.080 . 0 0 "[ . 1 . 2 .]" 1
22 1 3 GLU H 1 3 GLU HA . . 2.920 2.874 2.799 2.902 . 0 0 "[ . 1 . 2 .]" 1
23 1 3 GLU H 1 3 GLU QB . . 2.960 2.777 2.706 2.948 . 0 0 "[ . 1 . 2 .]" 1
24 1 3 GLU H 1 4 TYR H . . 2.800 2.502 2.439 2.646 . 0 0 "[ . 1 . 2 .]" 1
25 1 3 GLU H 1 4 TYR HD1 . . 4.760 4.981 4.913 5.145 0.385 23 0 "[ . 1 . 2 .]" 1
26 1 3 GLU H 1 5 LYS H . . 4.400 2.688 2.641 2.798 . 0 0 "[ . 1 . 2 .]" 1
27 1 3 GLU QB 1 4 TYR H . . 2.880 2.187 2.168 2.200 . 0 0 "[ . 1 . 2 .]" 1
28 1 3 GLU QB 1 5 LYS QD . . 4.820 4.522 4.395 4.670 . 0 0 "[ . 1 . 2 .]" 1
29 1 3 GLU QG 1 4 TYR QB . . 4.480 2.864 2.857 2.874 . 0 0 "[ . 1 . 2 .]" 1
30 1 3 GLU QG 1 5 LYS H . . 4.440 4.448 4.438 4.456 0.016 25 0 "[ . 1 . 2 .]" 1
31 1 3 GLU QG 1 6 LEU H . . 5.500 5.532 5.516 5.556 0.056 19 0 "[ . 1 . 2 .]" 1
32 1 4 TYR H 1 4 TYR QB . . 3.000 3.014 3.002 3.025 0.025 2 0 "[ . 1 . 2 .]" 1
33 1 4 TYR H 1 4 TYR HD1 . . 3.150 3.184 3.180 3.190 0.040 19 0 "[ . 1 . 2 .]" 1
34 1 4 TYR H 1 4 TYR HD2 . . 3.690 3.430 3.404 3.446 . 0 0 "[ . 1 . 2 .]" 1
35 1 4 TYR H 1 4 TYR HE1 . . 4.440 4.359 4.355 4.362 . 0 0 "[ . 1 . 2 .]" 1
36 1 4 TYR H 1 4 TYR HE2 . . 4.700 4.542 4.521 4.555 . 0 0 "[ . 1 . 2 .]" 1
37 1 4 TYR HA 1 5 LYS H . . 3.500 3.437 3.433 3.440 . 0 0 "[ . 1 . 2 .]" 1
38 1 4 TYR HA 1 7 VAL H . . 3.400 3.375 3.087 3.409 0.009 10 0 "[ . 1 . 2 .]" 1
39 1 4 TYR HA 1 7 VAL HB . . 3.400 3.371 2.938 3.411 0.011 5 0 "[ . 1 . 2 .]" 1
40 1 4 TYR HA 1 7 VAL MG2 . . 3.790 3.300 3.064 3.456 . 0 0 "[ . 1 . 2 .]" 1
41 1 4 TYR HA 1 8 VAL H . . 4.200 3.788 3.343 3.883 . 0 0 "[ . 1 . 2 .]" 1
42 1 4 TYR HA 1 8 VAL QG . . 3.870 3.672 3.458 3.857 . 0 0 "[ . 1 . 2 .]" 1
43 1 4 TYR QB 1 4 TYR HD1 . . 2.720 2.602 2.599 2.606 . 0 0 "[ . 1 . 2 .]" 1
44 1 4 TYR QB 1 5 LYS H . . 3.500 3.561 3.553 3.574 0.074 25 0 "[ . 1 . 2 .]" 1
45 1 4 TYR QB 1 5 LYS QD . . 5.500 5.460 5.407 5.503 0.003 6 0 "[ . 1 . 2 .]" 1
46 1 4 TYR QB 1 5 LYS HG3 . . 4.830 4.583 4.469 4.713 . 0 0 "[ . 1 . 2 .]" 1
47 1 4 TYR QB 1 7 VAL HB . . 4.340 4.081 3.880 4.259 . 0 0 "[ . 1 . 2 .]" 1
48 1 4 TYR QB 1 8 VAL QG . . 3.580 2.274 2.054 2.537 . 0 0 "[ . 1 . 2 .]" 1
49 1 4 TYR HD1 1 5 LYS H . . 3.550 2.495 2.486 2.511 . 0 0 "[ . 1 . 2 .]" 1
50 1 4 TYR HD1 1 5 LYS HA . . 3.680 2.865 2.832 2.892 . 0 0 "[ . 1 . 2 .]" 1
51 1 4 TYR HD1 1 5 LYS QB . . 4.470 3.780 3.737 3.818 . 0 0 "[ . 1 . 2 .]" 1
52 1 4 TYR HD1 1 5 LYS QD . . 4.920 3.700 3.616 3.764 . 0 0 "[ . 1 . 2 .]" 1
53 1 4 TYR HD1 1 5 LYS HG2 . . 4.520 3.858 3.680 4.058 . 0 0 "[ . 1 . 2 .]" 1
54 1 4 TYR HD1 1 5 LYS HG3 . . 4.140 2.226 2.089 2.372 . 0 0 "[ . 1 . 2 .]" 1
55 1 4 TYR HD1 1 8 VAL HB . . 3.850 3.738 3.620 3.851 0.001 20 0 "[ . 1 . 2 .]" 1
56 1 4 TYR HD2 1 20 TRP HB2 . . 4.730 4.688 4.333 4.731 0.001 5 0 "[ . 1 . 2 .]" 1
57 1 4 TYR HE1 1 5 LYS H . . 4.970 3.964 3.957 3.980 . 0 0 "[ . 1 . 2 .]" 1
58 1 4 TYR HE1 1 5 LYS HA . . 4.870 4.527 4.467 4.574 . 0 0 "[ . 1 . 2 .]" 1
59 1 4 TYR HE1 1 5 LYS QB . . 5.500 4.366 4.292 4.429 . 0 0 "[ . 1 . 2 .]" 1
60 1 4 TYR HE1 1 5 LYS HG2 . . 4.790 3.752 3.575 3.951 . 0 0 "[ . 1 . 2 .]" 1
61 1 4 TYR HE1 1 5 LYS HG3 . . 4.700 2.392 2.290 2.500 . 0 0 "[ . 1 . 2 .]" 1
62 1 4 TYR HE2 1 20 TRP HB2 . . 4.540 3.060 2.664 3.354 . 0 0 "[ . 1 . 2 .]" 1
63 1 4 TYR HE2 1 20 TRP HB3 . . 4.700 3.213 2.712 3.574 . 0 0 "[ . 1 . 2 .]" 1
64 1 4 TYR HE2 1 20 TRP HD1 . . 4.470 4.457 4.298 4.472 0.002 3 0 "[ . 1 . 2 .]" 1
65 1 4 TYR HE2 1 20 TRP HE3 . . 5.500 4.877 3.859 5.485 . 0 0 "[ . 1 . 2 .]" 1
66 1 5 LYS H 1 5 LYS HA . . 2.920 2.813 2.799 2.830 . 0 0 "[ . 1 . 2 .]" 1
67 1 5 LYS H 1 5 LYS QB . . 2.500 2.271 2.227 2.314 . 0 0 "[ . 1 . 2 .]" 1
68 1 5 LYS H 1 5 LYS QD . . 3.500 3.194 3.135 3.295 . 0 0 "[ . 1 . 2 .]" 1
69 1 5 LYS H 1 5 LYS HG2 . . 4.100 4.033 3.955 4.108 0.008 25 0 "[ . 1 . 2 .]" 1
70 1 5 LYS H 1 5 LYS HG3 . . 3.110 2.714 2.591 2.833 . 0 0 "[ . 1 . 2 .]" 1
71 1 5 LYS HA 1 5 LYS QD . . 4.170 3.994 3.926 4.061 . 0 0 "[ . 1 . 2 .]" 1
72 1 5 LYS HA 1 5 LYS HG2 . . 3.510 2.859 2.829 2.910 . 0 0 "[ . 1 . 2 .]" 1
73 1 5 LYS HA 1 5 LYS HG3 . . 3.730 2.473 2.385 2.545 . 0 0 "[ . 1 . 2 .]" 1
74 1 5 LYS HA 1 6 LEU H . . 3.500 3.401 3.377 3.422 . 0 0 "[ . 1 . 2 .]" 1
75 1 5 LYS QB 1 5 LYS QE . . 4.020 2.899 2.083 3.653 . 0 0 "[ . 1 . 2 .]" 1
76 1 5 LYS QD 1 9 VAL HB . . 5.270 5.141 4.911 5.274 0.004 5 0 "[ . 1 . 2 .]" 1
77 1 5 LYS QE 1 5 LYS HG2 . . 3.440 2.380 2.054 2.730 . 0 0 "[ . 1 . 2 .]" 1
78 1 5 LYS QE 1 5 LYS HG3 . . 3.460 3.062 2.677 3.456 . 0 0 "[ . 1 . 2 .]" 1
79 1 5 LYS HG2 1 9 VAL HB . . 4.920 3.440 3.270 3.677 . 0 0 "[ . 1 . 2 .]" 1
80 1 5 LYS HG2 1 9 VAL MG2 . . 4.600 2.253 1.982 2.683 . 0 0 "[ . 1 . 2 .]" 1
81 1 6 LEU H 1 6 LEU HB3 . . 3.340 2.722 2.680 2.881 . 0 0 "[ . 1 . 2 .]" 1
82 1 6 LEU H 1 6 LEU MD1 . . 3.690 3.684 3.594 3.696 0.006 11 0 "[ . 1 . 2 .]" 1
83 1 6 LEU H 1 6 LEU MD2 . . 3.360 2.803 2.544 2.915 . 0 0 "[ . 1 . 2 .]" 1
84 1 6 LEU H 1 6 LEU HG . . 2.930 2.086 1.949 2.131 . 0 0 "[ . 1 . 2 .]" 1
85 1 6 LEU HA 1 6 LEU MD1 . . 3.900 3.743 3.680 3.848 . 0 0 "[ . 1 . 2 .]" 1
86 1 6 LEU HA 1 6 LEU HG . . 3.780 3.643 3.622 3.654 . 0 0 "[ . 1 . 2 .]" 1
87 1 6 LEU HA 1 7 VAL H . . 3.500 3.394 3.357 3.424 . 0 0 "[ . 1 . 2 .]" 1
88 1 6 LEU HA 1 10 GLY H . . 4.200 3.578 3.461 3.742 . 0 0 "[ . 1 . 2 .]" 1
89 1 6 LEU HB2 1 6 LEU MD2 . . 3.180 2.776 2.715 2.858 . 0 0 "[ . 1 . 2 .]" 1
90 1 6 LEU HB2 1 6 LEU HG . . 3.000 2.920 2.879 2.937 . 0 0 "[ . 1 . 2 .]" 1
91 1 6 LEU HB2 1 7 VAL MG2 . . 3.920 3.794 3.698 3.855 . 0 0 "[ . 1 . 2 .]" 1
92 1 6 LEU HB3 1 6 LEU MD1 . . 3.110 3.060 3.004 3.085 . 0 0 "[ . 1 . 2 .]" 1
93 1 6 LEU HB3 1 6 LEU MD2 . . 2.940 2.101 1.983 2.150 . 0 0 "[ . 1 . 2 .]" 1
94 1 6 LEU HB3 1 6 LEU HG . . 2.920 2.748 2.723 2.806 . 0 0 "[ . 1 . 2 .]" 1
95 1 6 LEU HG 1 7 VAL H . . 3.440 2.596 2.465 2.738 . 0 0 "[ . 1 . 2 .]" 1
96 1 6 LEU HG 1 7 VAL HA . . 5.210 4.475 4.423 4.637 . 0 0 "[ . 1 . 2 .]" 1
97 1 6 LEU HG 1 7 VAL HB . . 4.450 4.002 3.908 4.180 . 0 0 "[ . 1 . 2 .]" 1
98 1 6 LEU HG 1 7 VAL MG2 . . 3.980 2.476 2.159 2.730 . 0 0 "[ . 1 . 2 .]" 1
99 1 7 VAL H 1 7 VAL MG2 . . 2.990 2.721 2.504 2.800 . 0 0 "[ . 1 . 2 .]" 1
100 1 7 VAL H 1 10 GLY H . . 3.400 3.395 3.191 3.409 0.009 21 0 "[ . 1 . 2 .]" 1
101 1 7 VAL HA 1 7 VAL MG1 . . 2.890 2.313 2.208 2.385 . 0 0 "[ . 1 . 2 .]" 1
102 1 7 VAL HA 1 7 VAL MG2 . . 2.800 2.308 2.277 2.453 . 0 0 "[ . 1 . 2 .]" 1
103 1 7 VAL HB 1 8 VAL H . . 2.720 2.234 1.949 2.270 . 0 0 "[ . 1 . 2 .]" 1
104 1 8 VAL H 1 8 VAL HB . . 2.790 2.554 2.522 2.637 . 0 0 "[ . 1 . 2 .]" 1
105 1 8 VAL H 1 8 VAL QG . . 2.410 2.163 1.964 2.291 . 0 0 "[ . 1 . 2 .]" 1
106 1 8 VAL H 1 9 VAL H . . 2.800 2.810 2.805 2.824 0.024 25 0 "[ . 1 . 2 .]" 1
107 1 8 VAL H 1 10 GLY H . . 4.400 3.669 3.621 3.763 . 0 0 "[ . 1 . 2 .]" 1
108 1 8 VAL HA 1 8 VAL QG . . 2.520 2.082 2.044 2.131 . 0 0 "[ . 1 . 2 .]" 1
109 1 8 VAL HA 1 11 ALA H . . 4.310 4.193 4.078 4.288 . 0 0 "[ . 1 . 2 .]" 1
110 1 8 VAL HA 1 11 ALA MB . . 3.660 3.657 3.610 3.664 0.004 14 0 "[ . 1 . 2 .]" 1
111 1 8 VAL HB 1 9 VAL H . . 2.890 2.250 2.172 2.417 . 0 0 "[ . 1 . 2 .]" 1
112 1 8 VAL QG 1 9 VAL H . . 3.130 3.018 2.952 3.132 0.002 25 0 "[ . 1 . 2 .]" 1
113 1 8 VAL QG 1 9 VAL HA . . 3.760 3.486 3.327 3.611 . 0 0 "[ . 1 . 2 .]" 1
114 1 8 VAL QG 1 11 ALA H . . 5.240 4.650 4.527 4.774 . 0 0 "[ . 1 . 2 .]" 1
115 1 8 VAL QG 1 14 VAL H . . 4.220 2.221 1.911 3.032 . 0 0 "[ . 1 . 2 .]" 1
116 1 8 VAL QG 1 14 VAL HB . . 4.170 2.179 1.909 3.060 . 0 0 "[ . 1 . 2 .]" 1
117 1 9 VAL H 1 9 VAL HB . . 2.850 2.620 2.615 2.635 . 0 0 "[ . 1 . 2 .]" 1
118 1 9 VAL H 1 9 VAL MG1 . . 4.150 3.790 3.774 3.807 . 0 0 "[ . 1 . 2 .]" 1
119 1 9 VAL H 1 9 VAL MG2 . . 2.640 2.078 1.951 2.278 . 0 0 "[ . 1 . 2 .]" 1
120 1 9 VAL HA 1 9 VAL MG1 . . 2.930 2.255 2.200 2.353 . 0 0 "[ . 1 . 2 .]" 1
121 1 9 VAL HA 1 9 VAL MG2 . . 2.840 2.459 2.400 2.477 . 0 0 "[ . 1 . 2 .]" 1
122 1 9 VAL HA 1 14 VAL H . . 3.780 3.730 3.587 3.781 0.001 19 0 "[ . 1 . 2 .]" 1
123 1 9 VAL HB 1 10 GLY H . . 3.090 2.957 2.814 3.001 . 0 0 "[ . 1 . 2 .]" 1
124 1 9 VAL MG1 1 10 GLY H . . 4.110 3.873 3.767 3.922 . 0 0 "[ . 1 . 2 .]" 1
125 1 9 VAL MG1 1 12 GLY H . . 4.330 4.248 3.965 4.662 0.332 5 0 "[ . 1 . 2 .]" 1
126 1 9 VAL MG1 1 14 VAL H . . 5.000 5.092 4.722 5.267 0.267 2 0 "[ . 1 . 2 .]" 1
127 1 9 VAL MG2 1 10 GLY H . . 3.790 3.797 3.792 3.801 0.011 25 0 "[ . 1 . 2 .]" 1
128 1 9 VAL MG2 1 17 SER H . . 5.050 3.882 3.404 4.845 . 0 0 "[ . 1 . 2 .]" 1
129 1 10 GLY H 1 10 GLY QA . . 2.400 2.202 2.192 2.215 . 0 0 "[ . 1 . 2 .]" 1
130 1 10 GLY QA 1 11 ALA MB . . 4.340 4.117 4.085 4.168 . 0 0 "[ . 1 . 2 .]" 1
131 1 11 ALA H 1 11 ALA MB . . 2.500 2.185 2.106 2.304 . 0 0 "[ . 1 . 2 .]" 1
132 1 11 ALA H 1 12 GLY H . . 3.010 2.336 2.221 2.438 . 0 0 "[ . 1 . 2 .]" 1
133 1 11 ALA MB 1 12 GLY H . . 3.010 2.663 2.425 2.968 . 0 0 "[ . 1 . 2 .]" 1
134 1 11 ALA MB 1 12 GLY QA . . 3.720 3.581 3.475 3.712 . 0 0 "[ . 1 . 2 .]" 1
135 1 11 ALA MB 1 13 GLY H . . 4.950 3.463 2.927 4.125 . 0 0 "[ . 1 . 2 .]" 1
136 1 12 GLY H 1 12 GLY QA . . 2.550 2.491 2.463 2.502 . 0 0 "[ . 1 . 2 .]" 1
137 1 12 GLY H 1 13 GLY H . . 2.790 2.022 1.899 2.527 . 0 0 "[ . 1 . 2 .]" 1
138 1 12 GLY H 1 14 VAL H . . 4.680 4.467 3.662 4.682 0.002 24 0 "[ . 1 . 2 .]" 1
139 1 13 GLY H 1 14 VAL H . . 3.110 2.954 2.527 3.112 0.002 11 0 "[ . 1 . 2 .]" 1
140 1 13 GLY H 1 15 GLY H . . 5.240 5.207 5.055 5.243 0.003 23 0 "[ . 1 . 2 .]" 1
141 1 13 GLY QA 1 14 VAL H . . 2.550 2.296 2.207 2.426 . 0 0 "[ . 1 . 2 .]" 1
142 1 14 VAL H 1 14 VAL HB . . 2.720 2.595 2.516 2.674 . 0 0 "[ . 1 . 2 .]" 1
143 1 14 VAL H 1 14 VAL MG2 . . 2.720 2.201 1.931 2.457 . 0 0 "[ . 1 . 2 .]" 1
144 1 14 VAL H 1 15 GLY H . . 3.020 2.477 2.263 2.743 . 0 0 "[ . 1 . 2 .]" 1
145 1 14 VAL HA 1 14 VAL MG1 . . 3.650 2.310 2.218 2.386 . 0 0 "[ . 1 . 2 .]" 1
146 1 14 VAL HA 1 14 VAL MG2 . . 3.060 2.386 2.324 2.458 . 0 0 "[ . 1 . 2 .]" 1
147 1 14 VAL HB 1 15 GLY H . . 3.210 2.679 2.197 2.875 . 0 0 "[ . 1 . 2 .]" 1
148 1 14 VAL MG1 1 15 GLY H . . 4.050 3.637 3.159 3.806 . 0 0 "[ . 1 . 2 .]" 1
149 1 15 GLY H 1 15 GLY HA2 . . 2.550 2.439 2.410 2.461 . 0 0 "[ . 1 . 2 .]" 1
150 1 15 GLY H 1 16 LYS H . . 2.890 2.004 1.948 2.087 . 0 0 "[ . 1 . 2 .]" 1
151 1 15 GLY H 1 17 SER H . . 4.120 3.810 3.548 4.014 . 0 0 "[ . 1 . 2 .]" 1
152 1 15 GLY H 1 18 HIS H . . 4.840 4.481 4.117 4.774 . 0 0 "[ . 1 . 2 .]" 1
153 1 15 GLY HA2 1 16 LYS H . . 3.090 3.054 2.938 3.092 0.002 5 0 "[ . 1 . 2 .]" 1
154 1 16 LYS H 1 16 LYS HB2 . . 2.820 2.610 2.525 2.696 . 0 0 "[ . 1 . 2 .]" 1
155 1 16 LYS H 1 16 LYS HB3 . . 3.830 3.675 3.612 3.739 . 0 0 "[ . 1 . 2 .]" 1
156 1 16 LYS H 1 16 LYS HG2 . . 3.340 2.338 2.198 2.494 . 0 0 "[ . 1 . 2 .]" 1
157 1 16 LYS H 1 16 LYS HG3 . . 3.830 3.769 3.633 3.833 0.003 22 0 "[ . 1 . 2 .]" 1
158 1 16 LYS H 1 17 SER H . . 2.850 2.386 2.159 2.560 . 0 0 "[ . 1 . 2 .]" 1
159 1 16 LYS HA 1 16 LYS QD . . 4.980 2.220 2.047 2.735 . 0 0 "[ . 1 . 2 .]" 1
160 1 16 LYS HB2 1 17 SER H . . 3.430 2.323 2.067 2.481 . 0 0 "[ . 1 . 2 .]" 1
161 1 16 LYS HB2 1 18 HIS H . . 4.940 4.663 4.475 4.771 . 0 0 "[ . 1 . 2 .]" 1
162 1 16 LYS HB3 1 17 SER H . . 3.780 3.557 3.243 3.746 . 0 0 "[ . 1 . 2 .]" 1
163 1 16 LYS HB3 1 18 HIS H . . 5.420 5.268 5.173 5.342 . 0 0 "[ . 1 . 2 .]" 1
164 1 16 LYS QD 1 17 SER H . . 4.870 4.804 4.695 4.878 0.008 11 0 "[ . 1 . 2 .]" 1
165 1 16 LYS QE 1 16 LYS HG2 . . 3.800 2.742 2.009 3.482 . 0 0 "[ . 1 . 2 .]" 1
166 1 16 LYS QE 1 17 SER H . . 5.030 4.944 4.613 5.036 0.006 5 0 "[ . 1 . 2 .]" 1
167 1 16 LYS HG2 1 17 SER H . . 4.070 3.960 3.812 4.071 0.001 25 0 "[ . 1 . 2 .]" 1
168 1 17 SER H 1 17 SER HA . . 2.930 2.767 2.759 2.818 . 0 0 "[ . 1 . 2 .]" 1
169 1 17 SER H 1 17 SER HB2 . . 3.000 2.702 2.171 2.954 . 0 0 "[ . 1 . 2 .]" 1
170 1 17 SER H 1 17 SER HB3 . . 2.980 2.407 2.193 2.983 0.003 24 0 "[ . 1 . 2 .]" 1
171 1 17 SER H 1 18 HIS H . . 3.030 2.740 2.598 2.762 . 0 0 "[ . 1 . 2 .]" 1
172 1 18 HIS H 1 18 HIS HB2 . . 3.220 2.415 2.335 2.580 . 0 0 "[ . 1 . 2 .]" 1
173 1 18 HIS H 1 18 HIS HB3 . . 3.740 3.579 3.565 3.593 . 0 0 "[ . 1 . 2 .]" 1
174 1 18 HIS H 1 18 HIS HE1 . . 4.600 4.511 4.397 4.602 0.002 6 0 "[ . 1 . 2 .]" 1
175 1 18 HIS H 1 19 VAL H . . 3.050 2.741 2.705 2.768 . 0 0 "[ . 1 . 2 .]" 1
176 1 18 HIS HB2 1 19 VAL H . . 3.600 2.945 2.770 3.022 . 0 0 "[ . 1 . 2 .]" 1
177 1 18 HIS HB2 1 20 TRP H . . 5.500 5.398 5.121 5.500 . 0 0 "[ . 1 . 2 .]" 1
178 1 18 HIS HB3 1 19 VAL H . . 4.010 3.763 3.665 3.919 . 0 0 "[ . 1 . 2 .]" 1
179 1 19 VAL H 1 19 VAL HB . . 2.980 2.569 2.506 2.625 . 0 0 "[ . 1 . 2 .]" 1
180 1 19 VAL H 1 19 VAL MG1 . . 4.070 3.769 3.764 3.788 . 0 0 "[ . 1 . 2 .]" 1
181 1 19 VAL H 1 19 VAL MG2 . . 3.070 2.151 1.955 2.372 . 0 0 "[ . 1 . 2 .]" 1
182 1 19 VAL H 1 20 TRP H . . 3.210 2.688 2.527 2.899 . 0 0 "[ . 1 . 2 .]" 1
183 1 19 VAL HA 1 19 VAL MG1 . . 3.560 2.304 2.222 2.380 . 0 0 "[ . 1 . 2 .]" 1
184 1 19 VAL HA 1 19 VAL MG2 . . 3.500 2.384 2.300 2.443 . 0 0 "[ . 1 . 2 .]" 1
185 1 19 VAL HA 1 20 TRP HD1 . . 5.500 5.451 5.265 5.502 0.002 22 0 "[ . 1 . 2 .]" 1
186 1 19 VAL HB 1 20 TRP H . . 3.300 2.474 2.224 2.884 . 0 0 "[ . 1 . 2 .]" 1
187 1 19 VAL HB 1 20 TRP HD1 . . 4.560 2.888 2.620 3.410 . 0 0 "[ . 1 . 2 .]" 1
188 1 19 VAL MG1 1 20 TRP H . . 3.690 3.405 3.120 3.690 . 0 0 "[ . 1 . 2 .]" 1
189 1 19 VAL MG1 1 20 TRP HD1 . . 4.510 3.814 3.382 4.511 0.001 24 0 "[ . 1 . 2 .]" 1
190 1 19 VAL MG2 1 20 TRP HD1 . . 4.530 4.216 4.019 4.531 0.001 23 0 "[ . 1 . 2 .]" 1
191 1 20 TRP H 1 20 TRP HB2 . . 3.160 2.529 2.376 2.650 . 0 0 "[ . 1 . 2 .]" 1
192 1 20 TRP H 1 20 TRP HB3 . . 3.810 3.650 3.596 3.698 . 0 0 "[ . 1 . 2 .]" 1
193 1 20 TRP H 1 20 TRP HD1 . . 3.680 2.561 2.319 2.936 . 0 0 "[ . 1 . 2 .]" 1
194 1 20 TRP HB2 1 20 TRP HD1 . . 3.300 2.666 2.648 2.710 . 0 0 "[ . 1 . 2 .]" 1
195 1 20 TRP HB2 1 20 TRP HE3 . . 4.130 4.114 4.074 4.130 0.000 1 0 "[ . 1 . 2 .]" 1
196 1 20 TRP HB3 1 20 TRP HE3 . . 3.500 2.573 2.516 2.599 . 0 0 "[ . 1 . 2 .]" 1
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