NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
634916 |
5z4b   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_5z4b
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 184
_Distance_constraint_stats_list.Viol_count 452
_Distance_constraint_stats_list.Viol_total 959.132
_Distance_constraint_stats_list.Viol_max 1.073
_Distance_constraint_stats_list.Viol_rms 0.0604
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0130
_Distance_constraint_stats_list.Viol_average_violations_only 0.1061
_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 0.000 0.000 . 0 "[ . 1 . 2]"
1 2 GLY 4.204 1.073 13 3 "[ . 1 + . -*]"
1 3 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 4 TYR 8.301 1.073 13 4 "[ * 1 + . -*]"
1 5 LYS 5.260 0.661 20 4 "[ * 1 * . -+]"
1 6 LEU 4.983 0.587 13 2 "[ . 1 + . -2]"
1 7 ILE 6.826 0.783 20 3 "[ . 1 - . *+]"
1 8 LEU 2.680 0.293 19 0 "[ . 1 . 2]"
1 9 ASN 3.954 0.458 5 0 "[ . 1 . 2]"
1 10 GLY 0.046 0.046 8 0 "[ . 1 . 2]"
1 11 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 12 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 13 LEU 0.190 0.077 6 0 "[ . 1 . 2]"
1 14 LYS 0.190 0.077 6 0 "[ . 1 . 2]"
1 15 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 16 GLU 0.016 0.016 11 0 "[ . 1 . 2]"
1 17 THR 5.838 0.732 13 2 "[ . 1 + . -2]"
1 18 THR 2.310 0.587 13 2 "[ . 1 + . -2]"
1 19 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 20 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 21 ALA 0.349 0.102 8 0 "[ . 1 . 2]"
1 22 VAL 0.148 0.057 18 0 "[ . 1 . 2]"
1 23 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
1 24 ALA 3.900 0.815 13 3 "[ - 1 + . *]"
1 25 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 26 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 27 ALA 0.629 0.102 8 0 "[ . 1 . 2]"
1 28 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 29 LYS 0.298 0.086 20 0 "[ . 1 . 2]"
1 30 VAL 0.124 0.124 20 0 "[ . 1 . 2]"
1 31 PHE 0.067 0.067 5 0 "[ . 1 . 2]"
1 32 LYS 0.124 0.124 13 0 "[ . 1 . 2]"
1 33 GLN 0.291 0.124 13 0 "[ . 1 . 2]"
1 34 TYR 4.321 0.480 13 0 "[ . 1 . 2]"
1 35 ALA 3.691 0.280 13 0 "[ . 1 . 2]"
1 36 ASN 2.277 0.285 5 0 "[ . 1 . 2]"
1 37 ASP 1.053 0.083 1 0 "[ . 1 . 2]"
1 38 ASN 3.473 0.783 20 2 "[ . 1 - . +]"
1 39 GLY 0.469 0.080 11 0 "[ . 1 . 2]"
1 40 VAL 2.845 0.285 5 0 "[ . 1 . 2]"
1 41 ASP 0.082 0.065 20 0 "[ . 1 . 2]"
1 42 GLY 1.336 0.177 19 0 "[ . 1 . 2]"
1 43 GLU 2.785 0.091 12 0 "[ . 1 . 2]"
1 44 TRP 4.195 0.293 19 0 "[ . 1 . 2]"
1 45 THR 0.180 0.057 1 0 "[ . 1 . 2]"
1 46 TYR 4.079 0.691 13 4 "[ * 1 + . *-]"
1 47 ASP 0.134 0.048 14 0 "[ . 1 . 2]"
1 49 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 50 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 51 LYS 7.625 0.691 13 4 "[ * 1 + . -*]"
1 52 THR 0.134 0.048 14 0 "[ . 1 . 2]"
1 53 PHE 0.000 0.000 . 0 "[ . 1 . 2]"
1 54 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 55 VAL 4.282 0.273 13 0 "[ . 1 . 2]"
1 56 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 57 GLU 1.530 0.458 5 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 GLY H . . 3.940 2.299 1.719 2.875 . 0 0 "[ . 1 . 2]" 1
2 1 2 GLY H 1 4 TYR QD . . 4.110 4.312 3.978 5.183 1.073 13 3 "[ . 1 + . -*]" 1
3 1 2 GLY H 1 4 TYR QE . . 4.270 2.818 2.310 3.983 . 0 0 "[ . 1 . 2]" 1
4 1 3 THR H 1 3 THR HB . . 3.910 3.003 2.647 3.425 . 0 0 "[ . 1 . 2]" 1
5 1 4 TYR H 1 4 TYR QD . . 3.970 2.990 2.401 3.799 . 0 0 "[ . 1 . 2]" 1
6 1 4 TYR H 1 20 GLU HA . . 4.340 3.642 3.333 4.071 . 0 0 "[ . 1 . 2]" 1
7 1 4 TYR QD 1 27 ALA MB . . 4.090 3.350 2.433 4.190 0.100 11 0 "[ . 1 . 2]" 1
8 1 4 TYR QD 1 46 TYR QE . . 4.790 3.125 2.474 3.732 . 0 0 "[ . 1 . 2]" 1
9 1 4 TYR QE 1 24 ALA MB . . 3.530 3.723 3.511 4.345 0.815 13 3 "[ - 1 + . *]" 1
10 1 5 LYS H 1 6 LEU H . . 4.510 4.583 4.444 4.706 0.196 5 0 "[ . 1 . 2]" 1
11 1 5 LYS H 1 51 LYS H . . 4.790 4.976 4.862 5.451 0.661 20 4 "[ * 1 * . -+]" 1
12 1 5 LYS HA 1 6 LEU H . . 3.430 2.237 2.147 2.362 . 0 0 "[ . 1 . 2]" 1
13 1 5 LYS QB 1 6 LEU H . . 4.210 3.542 3.091 3.874 . 0 0 "[ . 1 . 2]" 1
14 1 6 LEU H 1 6 LEU QD . . 4.440 3.872 3.486 4.053 . 0 0 "[ . 1 . 2]" 1
15 1 6 LEU H 1 18 THR H . . 4.530 4.621 4.419 5.117 0.587 13 2 "[ . 1 + . -2]" 1
16 1 6 LEU H 1 18 THR HA . . 3.900 3.162 2.855 3.694 . 0 0 "[ . 1 . 2]" 1
17 1 6 LEU QB 1 18 THR HA . . 4.640 4.269 3.682 4.708 0.068 14 0 "[ . 1 . 2]" 1
18 1 6 LEU QD 1 7 ILE H . . 3.440 2.921 2.300 3.534 0.094 4 0 "[ . 1 . 2]" 1
19 1 6 LEU QD 1 31 PHE QR . . 4.900 2.424 1.922 3.460 . 0 0 "[ . 1 . 2]" 1
20 1 6 LEU QD 1 34 TYR QB . . 4.500 2.976 2.339 3.624 . 0 0 "[ . 1 . 2]" 1
21 1 6 LEU QD 1 34 TYR QE . . 3.330 2.755 2.021 3.410 0.080 1 0 "[ . 1 . 2]" 1
22 1 6 LEU QD 1 44 TRP HE3 . . 4.430 4.024 3.707 4.526 0.096 12 0 "[ . 1 . 2]" 1
23 1 6 LEU QD 1 44 TRP HH2 . . 3.830 2.493 2.136 3.346 . 0 0 "[ . 1 . 2]" 1
24 1 6 LEU QD 1 44 TRP HZ3 . . 3.660 2.356 2.042 2.979 . 0 0 "[ . 1 . 2]" 1
25 1 6 LEU MD1 1 34 TYR QE . . 3.970 3.552 2.737 4.048 0.078 9 0 "[ . 1 . 2]" 1
26 1 6 LEU MD2 1 34 TYR QE . . 3.970 2.989 2.046 4.064 0.094 15 0 "[ . 1 . 2]" 1
27 1 7 ILE H 1 7 ILE HB . . 3.930 3.298 3.081 3.574 . 0 0 "[ . 1 . 2]" 1
28 1 7 ILE H 1 17 THR H . . 4.510 4.684 4.587 5.242 0.732 13 2 "[ . 1 + . -2]" 1
29 1 7 ILE HA 1 8 LEU H . . 3.240 2.130 2.036 2.229 . 0 0 "[ . 1 . 2]" 1
30 1 7 ILE HA 1 38 ASN HD21 . . 5.460 5.609 5.454 6.243 0.783 20 2 "[ . 1 - . +]" 1
31 1 8 LEU H 1 8 LEU HB3 . . 3.760 3.704 3.580 3.777 0.017 1 0 "[ . 1 . 2]" 1
32 1 8 LEU H 1 8 LEU QD . . 3.440 2.402 1.765 2.755 . 0 0 "[ . 1 . 2]" 1
33 1 8 LEU H 1 15 GLY H . . 4.220 3.189 2.858 3.885 . 0 0 "[ . 1 . 2]" 1
34 1 8 LEU H 1 15 GLY QA . . 4.960 4.071 3.701 4.352 . 0 0 "[ . 1 . 2]" 1
35 1 8 LEU H 1 38 ASN HD21 . . 4.800 4.356 3.994 4.809 0.009 10 0 "[ . 1 . 2]" 1
36 1 8 LEU HA 1 9 ASN H . . 3.090 2.245 2.173 2.402 . 0 0 "[ . 1 . 2]" 1
37 1 8 LEU HB3 1 8 LEU QD . . 2.540 2.449 2.390 2.515 . 0 0 "[ . 1 . 2]" 1
38 1 8 LEU HB3 1 55 VAL QG . . 4.680 3.578 3.077 4.101 . 0 0 "[ . 1 . 2]" 1
39 1 8 LEU QD 1 9 ASN H . . 3.590 3.639 3.527 3.721 0.131 19 0 "[ . 1 . 2]" 1
40 1 8 LEU QD 1 34 TYR QE . . 3.290 2.252 1.898 2.769 . 0 0 "[ . 1 . 2]" 1
41 1 8 LEU QD 1 35 ALA HA . . 3.670 2.560 2.207 2.919 . 0 0 "[ . 1 . 2]" 1
42 1 8 LEU QD 1 35 ALA MB . . 3.400 2.004 1.872 2.152 . 0 0 "[ . 1 . 2]" 1
43 1 8 LEU QD 1 38 ASN HD21 . . 4.140 2.799 2.484 3.255 . 0 0 "[ . 1 . 2]" 1
44 1 8 LEU QD 1 44 TRP HE1 . . 4.390 4.452 4.257 4.683 0.293 19 0 "[ . 1 . 2]" 1
45 1 8 LEU QD 1 44 TRP HH2 . . 3.670 3.372 2.922 3.722 0.052 13 0 "[ . 1 . 2]" 1
46 1 8 LEU QD 1 55 VAL QG . . 3.560 2.158 2.024 2.302 . 0 0 "[ . 1 . 2]" 1
47 1 9 ASN H 1 9 ASN QB . . 3.670 2.611 2.353 2.738 . 0 0 "[ . 1 . 2]" 1
48 1 9 ASN H 1 10 GLY H . . 4.440 3.886 3.282 4.486 0.046 8 0 "[ . 1 . 2]" 1
49 1 9 ASN H 1 55 VAL H . . 4.220 3.754 3.414 4.157 . 0 0 "[ . 1 . 2]" 1
50 1 9 ASN H 1 55 VAL QG . . 4.180 2.902 2.224 3.347 . 0 0 "[ . 1 . 2]" 1
51 1 9 ASN H 1 57 GLU H . . 4.130 4.167 3.830 4.588 0.458 5 0 "[ . 1 . 2]" 1
52 1 9 ASN HA 1 10 GLY H . . 3.500 2.296 2.148 2.472 . 0 0 "[ . 1 . 2]" 1
53 1 9 ASN QB 1 55 VAL H . . 4.510 4.480 4.193 4.783 0.273 13 0 "[ . 1 . 2]" 1
54 1 9 ASN QB 1 55 VAL QG . . 4.230 4.018 2.762 4.349 0.119 3 0 "[ . 1 . 2]" 1
55 1 9 ASN QD 1 55 VAL QG . . 5.270 4.357 3.870 5.290 0.020 14 0 "[ . 1 . 2]" 1
56 1 11 LYS H 1 12 THR H . . 4.180 2.900 2.675 3.280 . 0 0 "[ . 1 . 2]" 1
57 1 11 LYS H 1 13 LEU H . . 4.550 3.785 3.396 4.224 . 0 0 "[ . 1 . 2]" 1
58 1 11 LYS HA 1 13 LEU H . . 5.140 4.716 4.298 5.086 . 0 0 "[ . 1 . 2]" 1
59 1 12 THR H 1 12 THR HB . . 4.030 3.184 2.770 3.797 . 0 0 "[ . 1 . 2]" 1
60 1 12 THR H 1 13 LEU H . . 3.500 2.126 1.807 2.466 . 0 0 "[ . 1 . 2]" 1
61 1 13 LEU QB 1 14 LYS H . . 3.680 3.183 2.555 3.757 0.077 6 0 "[ . 1 . 2]" 1
62 1 15 GLY QA 1 16 GLU H . . 2.990 2.267 2.146 2.342 . 0 0 "[ . 1 . 2]" 1
63 1 16 GLU H 1 16 GLU QB . . 3.650 3.172 2.812 3.330 . 0 0 "[ . 1 . 2]" 1
64 1 16 GLU H 1 17 THR H . . 4.610 4.267 4.027 4.468 . 0 0 "[ . 1 . 2]" 1
65 1 16 GLU HA 1 17 THR H . . 3.230 2.278 2.169 2.535 . 0 0 "[ . 1 . 2]" 1
66 1 16 GLU QB 1 17 THR H . . 3.550 2.916 2.414 3.444 . 0 0 "[ . 1 . 2]" 1
67 1 16 GLU HB2 1 17 THR H . . 4.340 2.992 2.441 3.616 . 0 0 "[ . 1 . 2]" 1
68 1 16 GLU HB3 1 17 THR H . . 4.340 4.111 3.796 4.356 0.016 11 0 "[ . 1 . 2]" 1
69 1 17 THR H 1 17 THR MG . . 3.630 2.612 2.305 3.721 0.091 1 0 "[ . 1 . 2]" 1
70 1 17 THR MG 1 18 THR H . . 3.620 2.994 2.378 3.526 . 0 0 "[ . 1 . 2]" 1
71 1 17 THR MG 1 34 TYR QD . . 3.320 3.343 2.711 3.800 0.480 13 0 "[ . 1 . 2]" 1
72 1 19 THR H 1 19 THR MG . . 4.080 3.191 2.511 3.987 . 0 0 "[ . 1 . 2]" 1
73 1 20 GLU QB 1 21 ALA H . . 3.990 3.516 2.739 3.974 . 0 0 "[ . 1 . 2]" 1
74 1 21 ALA H 1 22 VAL H . . 4.440 4.377 4.233 4.497 0.057 18 0 "[ . 1 . 2]" 1
75 1 21 ALA MB 1 22 VAL H . . 3.470 2.683 2.118 2.938 . 0 0 "[ . 1 . 2]" 1
76 1 21 ALA MB 1 23 ASP H . . 3.350 2.882 2.623 3.165 . 0 0 "[ . 1 . 2]" 1
77 1 21 ALA MB 1 27 ALA MB . . 2.880 2.461 2.140 2.982 0.102 8 0 "[ . 1 . 2]" 1
78 1 22 VAL H 1 22 VAL QG . . 3.180 1.874 1.701 2.013 . 0 0 "[ . 1 . 2]" 1
79 1 22 VAL HA 1 22 VAL QG . . 3.140 2.261 2.176 2.395 . 0 0 "[ . 1 . 2]" 1
80 1 22 VAL HB 1 23 ASP H . . 4.150 3.733 3.552 4.028 . 0 0 "[ . 1 . 2]" 1
81 1 22 VAL QG 1 23 ASP H . . 3.250 2.213 2.033 2.509 . 0 0 "[ . 1 . 2]" 1
82 1 24 ALA H 1 24 ALA MB . . 3.350 2.223 2.113 2.283 . 0 0 "[ . 1 . 2]" 1
83 1 24 ALA HA 1 27 ALA H . . 4.510 3.127 2.834 3.444 . 0 0 "[ . 1 . 2]" 1
84 1 24 ALA HA 1 27 ALA MB . . 3.430 2.452 2.169 2.896 . 0 0 "[ . 1 . 2]" 1
85 1 25 ALA H 1 25 ALA MB . . 2.930 2.229 2.160 2.316 . 0 0 "[ . 1 . 2]" 1
86 1 25 ALA MB 1 26 THR H . . 3.210 2.608 2.320 2.917 . 0 0 "[ . 1 . 2]" 1
87 1 26 THR H 1 27 ALA H . . 3.810 2.630 2.373 2.991 . 0 0 "[ . 1 . 2]" 1
88 1 26 THR HA 1 27 ALA MB . . 5.290 5.041 4.979 5.087 . 0 0 "[ . 1 . 2]" 1
89 1 27 ALA H 1 27 ALA MB . . 3.080 2.208 2.066 2.277 . 0 0 "[ . 1 . 2]" 1
90 1 27 ALA H 1 28 GLU H . . 3.780 2.702 2.446 2.998 . 0 0 "[ . 1 . 2]" 1
91 1 27 ALA H 1 29 LYS H . . 4.320 4.175 3.819 4.406 0.086 20 0 "[ . 1 . 2]" 1
92 1 27 ALA MB 1 28 GLU H . . 3.310 2.532 2.318 2.891 . 0 0 "[ . 1 . 2]" 1
93 1 27 ALA MB 1 29 LYS H . . 4.620 4.497 4.376 4.644 0.024 8 0 "[ . 1 . 2]" 1
94 1 29 LYS H 1 29 LYS QB . . 3.180 2.331 2.170 2.552 . 0 0 "[ . 1 . 2]" 1
95 1 29 LYS H 1 31 PHE H . . 4.470 4.006 3.837 4.537 0.067 5 0 "[ . 1 . 2]" 1
96 1 30 VAL H 1 30 VAL QG . . 3.150 2.594 2.210 2.855 . 0 0 "[ . 1 . 2]" 1
97 1 30 VAL H 1 31 PHE H . . 3.440 2.746 2.595 2.967 . 0 0 "[ . 1 . 2]" 1
98 1 30 VAL QG 1 31 PHE H . . 3.230 2.644 2.480 3.068 . 0 0 "[ . 1 . 2]" 1
99 1 30 VAL QG 1 33 GLN HE21 . . 4.900 2.886 2.265 4.322 . 0 0 "[ . 1 . 2]" 1
100 1 30 VAL QG 1 33 GLN HE22 . . 4.900 2.698 2.206 3.223 . 0 0 "[ . 1 . 2]" 1
101 1 30 VAL QG 1 34 TYR QD . . 3.780 3.611 3.109 3.904 0.124 20 0 "[ . 1 . 2]" 1
102 1 31 PHE H 1 32 LYS H . . 3.620 2.925 2.802 3.088 . 0 0 "[ . 1 . 2]" 1
103 1 31 PHE QB 1 32 LYS H . . 4.400 2.521 2.371 2.752 . 0 0 "[ . 1 . 2]" 1
104 1 32 LYS H 1 32 LYS QB . . 3.120 2.274 2.206 2.473 . 0 0 "[ . 1 . 2]" 1
105 1 32 LYS H 1 33 GLN H . . 3.550 2.688 2.564 2.841 . 0 0 "[ . 1 . 2]" 1
106 1 32 LYS QB 1 33 GLN H . . 3.370 2.601 2.357 3.191 . 0 0 "[ . 1 . 2]" 1
107 1 32 LYS HB2 1 33 GLN H . . 4.050 3.759 2.853 4.174 0.124 13 0 "[ . 1 . 2]" 1
108 1 32 LYS HB3 1 33 GLN H . . 4.050 2.765 2.382 3.955 . 0 0 "[ . 1 . 2]" 1
109 1 33 GLN H 1 33 GLN QB . . 3.530 2.165 2.108 2.217 . 0 0 "[ . 1 . 2]" 1
110 1 33 GLN QB 1 33 GLN QE . . 2.990 2.481 1.894 3.060 0.070 7 0 "[ . 1 . 2]" 1
111 1 34 TYR HA 1 34 TYR QD . . 4.010 2.603 2.483 2.806 . 0 0 "[ . 1 . 2]" 1
112 1 34 TYR QB 1 35 ALA H . . 3.960 2.609 2.344 2.921 . 0 0 "[ . 1 . 2]" 1
113 1 34 TYR QD 1 35 ALA MB . . 3.620 3.369 2.732 3.715 0.095 7 0 "[ . 1 . 2]" 1
114 1 34 TYR QE 1 35 ALA MB . . 4.620 4.443 3.792 4.729 0.109 1 0 "[ . 1 . 2]" 1
115 1 35 ALA H 1 35 ALA MB . . 3.190 2.196 2.123 2.241 . 0 0 "[ . 1 . 2]" 1
116 1 35 ALA H 1 37 ASP H . . 4.660 4.149 3.674 4.391 . 0 0 "[ . 1 . 2]" 1
117 1 35 ALA HA 1 37 ASP H . . 4.340 4.151 3.777 4.399 0.059 6 0 "[ . 1 . 2]" 1
118 1 35 ALA MB 1 36 ASN H . . 3.160 2.619 2.462 2.934 . 0 0 "[ . 1 . 2]" 1
119 1 35 ALA MB 1 36 ASN QB . . 4.340 3.918 3.688 4.166 . 0 0 "[ . 1 . 2]" 1
120 1 35 ALA MB 1 37 ASP H . . 4.470 4.490 4.309 4.553 0.083 1 0 "[ . 1 . 2]" 1
121 1 35 ALA MB 1 38 ASN H . . 4.470 4.424 4.119 4.531 0.061 12 0 "[ . 1 . 2]" 1
122 1 35 ALA MB 1 44 TRP HH2 . . 3.730 2.287 2.025 2.831 . 0 0 "[ . 1 . 2]" 1
123 1 35 ALA MB 1 44 TRP HZ2 . . 3.260 2.241 1.988 2.618 . 0 0 "[ . 1 . 2]" 1
124 1 35 ALA MB 1 44 TRP HZ3 . . 4.580 4.233 3.649 4.860 0.280 13 0 "[ . 1 . 2]" 1
125 1 35 ALA MB 1 55 VAL QG . . 3.360 3.352 3.013 3.481 0.121 6 0 "[ . 1 . 2]" 1
126 1 36 ASN H 1 37 ASP H . . 3.490 2.771 2.626 2.899 . 0 0 "[ . 1 . 2]" 1
127 1 36 ASN HA 1 36 ASN HD21 . . 3.930 3.711 3.455 3.979 0.049 11 0 "[ . 1 . 2]" 1
128 1 36 ASN HA 1 36 ASN QD . . 3.260 2.446 2.031 2.893 . 0 0 "[ . 1 . 2]" 1
129 1 36 ASN HA 1 36 ASN HD22 . . 3.930 2.484 2.043 2.971 . 0 0 "[ . 1 . 2]" 1
130 1 36 ASN QB 1 37 ASP H . . 3.750 2.895 2.627 3.046 . 0 0 "[ . 1 . 2]" 1
131 1 36 ASN QB 1 40 VAL MG1 . . 5.270 5.360 5.242 5.555 0.285 5 0 "[ . 1 . 2]" 1
132 1 36 ASN QB 1 40 VAL MG2 . . 3.830 3.690 3.465 3.933 0.103 7 0 "[ . 1 . 2]" 1
133 1 37 ASP H 1 37 ASP QB . . 3.200 2.203 2.162 2.234 . 0 0 "[ . 1 . 2]" 1
134 1 37 ASP H 1 38 ASN H . . 3.570 2.541 2.421 2.709 . 0 0 "[ . 1 . 2]" 1
135 1 38 ASN H 1 38 ASN QB . . 3.390 2.197 2.080 2.342 . 0 0 "[ . 1 . 2]" 1
136 1 38 ASN HA 1 38 ASN HD22 . . 4.390 4.140 3.337 4.439 0.049 6 0 "[ . 1 . 2]" 1
137 1 38 ASN QB 1 38 ASN HD22 . . 3.530 2.186 2.096 2.303 . 0 0 "[ . 1 . 2]" 1
138 1 39 GLY H 1 40 VAL H . . 3.540 2.806 2.589 3.148 . 0 0 "[ . 1 . 2]" 1
139 1 39 GLY H 1 40 VAL MG1 . . 4.240 3.705 3.293 3.995 . 0 0 "[ . 1 . 2]" 1
140 1 39 GLY H 1 40 VAL MG2 . . 4.210 4.008 3.618 4.290 0.080 11 0 "[ . 1 . 2]" 1
141 1 40 VAL H 1 40 VAL HB . . 3.770 3.645 3.503 3.865 0.095 20 0 "[ . 1 . 2]" 1
142 1 40 VAL H 1 40 VAL MG1 . . 3.640 2.333 2.059 2.941 . 0 0 "[ . 1 . 2]" 1
143 1 40 VAL HA 1 40 VAL MG1 . . 3.200 2.397 2.331 2.499 . 0 0 "[ . 1 . 2]" 1
144 1 40 VAL HA 1 41 ASP H . . 3.100 2.173 2.044 2.291 . 0 0 "[ . 1 . 2]" 1
145 1 40 VAL HB 1 41 ASP H . . 3.960 2.902 2.705 3.087 . 0 0 "[ . 1 . 2]" 1
146 1 40 VAL MG1 1 41 ASP H . . 4.080 3.866 3.686 4.096 0.016 8 0 "[ . 1 . 2]" 1
147 1 40 VAL MG1 1 55 VAL QG . . 3.220 2.854 2.416 3.184 . 0 0 "[ . 1 . 2]" 1
148 1 41 ASP HA 1 42 GLY H . . 3.000 2.475 2.325 2.741 . 0 0 "[ . 1 . 2]" 1
149 1 41 ASP HA 1 55 VAL QG . . 5.250 4.950 4.560 5.315 0.065 20 0 "[ . 1 . 2]" 1
150 1 42 GLY H 1 43 GLU H . . 4.360 4.258 3.795 4.401 0.041 1 0 "[ . 1 . 2]" 1
151 1 42 GLY H 1 44 TRP HE1 . . 4.050 3.955 3.397 4.227 0.177 19 0 "[ . 1 . 2]" 1
152 1 42 GLY H 1 55 VAL QG . . 3.770 3.470 3.014 3.859 0.089 11 0 "[ . 1 . 2]" 1
153 1 43 GLU H 1 44 TRP HE1 . . 5.500 5.428 4.809 5.580 0.080 7 0 "[ . 1 . 2]" 1
154 1 43 GLU H 1 55 VAL MG1 . . 4.410 3.277 2.604 3.768 . 0 0 "[ . 1 . 2]" 1
155 1 43 GLU H 1 55 VAL QG . . 3.500 3.184 2.560 3.583 0.083 8 0 "[ . 1 . 2]" 1
156 1 43 GLU H 1 55 VAL MG2 . . 4.410 4.390 3.782 4.501 0.091 12 0 "[ . 1 . 2]" 1
157 1 43 GLU HA 1 44 TRP H . . 3.170 2.295 2.221 2.456 . 0 0 "[ . 1 . 2]" 1
158 1 43 GLU QB 1 44 TRP H . . 3.440 2.724 2.615 2.922 . 0 0 "[ . 1 . 2]" 1
159 1 43 GLU QB 1 44 TRP HD1 . . 5.340 4.282 4.076 4.531 . 0 0 "[ . 1 . 2]" 1
160 1 44 TRP H 1 44 TRP HB3 . . 3.800 3.607 3.506 3.678 . 0 0 "[ . 1 . 2]" 1
161 1 44 TRP H 1 44 TRP HD1 . . 3.720 2.605 2.328 3.074 . 0 0 "[ . 1 . 2]" 1
162 1 44 TRP H 1 55 VAL QG . . 4.350 4.049 3.732 4.504 0.154 5 0 "[ . 1 . 2]" 1
163 1 44 TRP HA 1 45 THR H . . 3.270 2.186 2.070 2.305 . 0 0 "[ . 1 . 2]" 1
164 1 44 TRP HB2 1 45 THR H . . 4.420 4.211 3.968 4.407 . 0 0 "[ . 1 . 2]" 1
165 1 44 TRP HB3 1 44 TRP HE3 . . 3.790 2.470 2.405 2.546 . 0 0 "[ . 1 . 2]" 1
166 1 44 TRP HB3 1 44 TRP HZ3 . . 5.100 4.915 4.851 5.010 . 0 0 "[ . 1 . 2]" 1
167 1 44 TRP HB3 1 45 THR H . . 3.840 3.171 2.801 3.438 . 0 0 "[ . 1 . 2]" 1
168 1 44 TRP HD1 1 55 VAL QG . . 3.650 2.996 2.830 3.165 . 0 0 "[ . 1 . 2]" 1
169 1 44 TRP HE1 1 55 VAL MG1 . . 3.840 3.418 3.155 3.874 0.034 8 0 "[ . 1 . 2]" 1
170 1 44 TRP HE1 1 55 VAL MG2 . . 3.840 2.773 2.608 3.076 . 0 0 "[ . 1 . 2]" 1
171 1 44 TRP HZ2 1 55 VAL QG . . 4.220 3.202 2.910 3.522 . 0 0 "[ . 1 . 2]" 1
172 1 45 THR H 1 46 TYR H . . 4.490 4.451 4.262 4.547 0.057 1 0 "[ . 1 . 2]" 1
173 1 45 THR HA 1 46 TYR H . . 2.880 2.453 2.137 2.577 . 0 0 "[ . 1 . 2]" 1
174 1 46 TYR QE 1 51 LYS H . . 4.000 4.195 4.079 4.691 0.691 13 4 "[ * 1 + . *-]" 1
175 1 47 ASP H 1 52 THR H . . 3.520 3.393 2.955 3.568 0.048 14 0 "[ . 1 . 2]" 1
176 1 49 ALA H 1 49 ALA MB . . 2.880 2.219 2.179 2.265 . 0 0 "[ . 1 . 2]" 1
177 1 49 ALA H 1 50 THR H . . 3.740 2.879 2.525 3.051 . 0 0 "[ . 1 . 2]" 1
178 1 49 ALA MB 1 50 THR H . . 3.380 2.549 2.053 2.826 . 0 0 "[ . 1 . 2]" 1
179 1 50 THR H 1 51 LYS H . . 3.670 2.050 1.752 2.510 . 0 0 "[ . 1 . 2]" 1
180 1 50 THR H 1 52 THR H . . 4.220 3.116 2.842 3.531 . 0 0 "[ . 1 . 2]" 1
181 1 53 PHE HA 1 54 THR H . . 3.460 2.217 2.157 2.287 . 0 0 "[ . 1 . 2]" 1
182 1 55 VAL HB 1 56 THR H . . 4.550 4.279 4.185 4.485 . 0 0 "[ . 1 . 2]" 1
183 1 55 VAL QG 1 56 THR H . . 3.840 2.615 2.480 2.995 . 0 0 "[ . 1 . 2]" 1
184 1 56 THR HA 1 57 GLU H . . 3.290 2.176 2.121 2.248 . 0 0 "[ . 1 . 2]" 1
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