NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
530929 |
2ljt   |
17958 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2ljt
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 260
_Distance_constraint_stats_list.Viol_count 62
_Distance_constraint_stats_list.Viol_total 23.662
_Distance_constraint_stats_list.Viol_max 0.049
_Distance_constraint_stats_list.Viol_rms 0.0026
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0002
_Distance_constraint_stats_list.Viol_average_violations_only 0.0191
_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 LYS 0.001 0.000 18 0 "[ . 1 . 2]"
1 2 TYR 0.001 0.000 18 0 "[ . 1 . 2]"
1 3 TYR 0.000 0.000 8 0 "[ . 1 . 2]"
1 4 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 5 ASN 0.000 0.000 . 0 "[ . 1 . 2]"
1 6 GLY 0.730 0.039 20 0 "[ . 1 . 2]"
1 7 VAL 0.003 0.001 8 0 "[ . 1 . 2]"
1 8 HIS 0.000 0.000 . 0 "[ . 1 . 2]"
1 9 LEU 0.730 0.039 20 0 "[ . 1 . 2]"
1 10 THR 0.003 0.001 8 0 "[ . 1 . 2]"
1 11 LYS 0.409 0.049 10 0 "[ . 1 . 2]"
1 12 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 13 GLY 0.002 0.002 3 0 "[ . 1 . 2]"
1 14 LEU 0.409 0.049 10 0 "[ . 1 . 2]"
1 15 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 16 VAL 0.039 0.008 6 0 "[ . 1 . 2]"
1 17 ASN 0.036 0.008 6 0 "[ . 1 . 2]"
1 18 TRP 0.000 0.000 . 0 "[ . 1 . 2]"
1 19 GLY 0.000 0.000 9 0 "[ . 1 . 2]"
1 20 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 21 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 22 PHE 0.000 0.000 9 0 "[ . 1 . 2]"
1 23 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 24 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 25 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 26 VAL 0.001 0.001 19 0 "[ . 1 . 2]"
1 27 HIS 0.000 0.000 . 0 "[ . 1 . 2]"
1 28 ARG 0.000 0.000 2 0 "[ . 1 . 2]"
1 29 LEU 0.001 0.001 19 0 "[ . 1 . 2]"
1 30 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 31 ASN 0.000 0.000 2 0 "[ . 1 . 2]"
1 32 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 33 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 34 ASN 0.000 0.000 . 0 "[ . 1 . 2]"
1 35 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 36 PHE 0.000 0.000 . 0 "[ . 1 . 2]"
1 37 TRP 0.000 0.000 . 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 LYS HA 1 1 LYS HD2 . . 5.420 3.641 2.382 4.831 . 0 0 "[ . 1 . 2]" 1
2 1 1 LYS HA 1 1 LYS QD . . 4.640 3.119 2.053 4.187 . 0 0 "[ . 1 . 2]" 1
3 1 1 LYS HA 1 1 LYS HD3 . . 5.420 3.683 2.107 4.886 . 0 0 "[ . 1 . 2]" 1
4 1 1 LYS HA 1 1 LYS HE2 . . 5.500 4.641 2.130 5.496 . 0 0 "[ . 1 . 2]" 1
5 1 1 LYS HA 1 1 LYS HE3 . . 5.500 4.616 2.016 5.499 . 0 0 "[ . 1 . 2]" 1
6 1 1 LYS HA 1 2 TYR H . . 3.470 2.822 2.142 3.470 0.000 18 0 "[ . 1 . 2]" 1
7 1 1 LYS HB2 1 2 TYR H . . 5.500 4.155 2.936 4.620 . 0 0 "[ . 1 . 2]" 1
8 1 1 LYS HB3 1 2 TYR H . . 5.500 4.033 2.652 4.659 . 0 0 "[ . 1 . 2]" 1
9 1 2 TYR H 1 2 TYR QB . . 3.520 2.560 2.182 3.240 . 0 0 "[ . 1 . 2]" 1
10 1 2 TYR HA 1 3 TYR H . . 3.290 2.365 2.148 2.913 . 0 0 "[ . 1 . 2]" 1
11 1 3 TYR H 1 3 TYR HB2 . . 3.980 2.868 2.242 3.904 . 0 0 "[ . 1 . 2]" 1
12 1 3 TYR H 1 3 TYR QB . . 3.400 2.596 2.218 3.387 . 0 0 "[ . 1 . 2]" 1
13 1 3 TYR H 1 3 TYR HB3 . . 3.980 3.295 2.511 3.980 0.000 8 0 "[ . 1 . 2]" 1
14 1 3 TYR H 1 4 GLY H . . 4.050 3.340 2.279 4.048 . 0 0 "[ . 1 . 2]" 1
15 1 3 TYR HB2 1 4 GLY H . . 4.790 4.088 2.502 4.664 . 0 0 "[ . 1 . 2]" 1
16 1 3 TYR HB3 1 4 GLY H . . 4.790 3.884 2.045 4.511 . 0 0 "[ . 1 . 2]" 1
17 1 4 GLY H 1 5 ASN H . . 4.470 3.896 2.010 4.470 . 0 0 "[ . 1 . 2]" 1
18 1 4 GLY QA 1 6 GLY H . . 4.670 3.872 3.148 4.615 . 0 0 "[ . 1 . 2]" 1
19 1 5 ASN H 1 5 ASN QB . . 3.640 2.510 2.192 3.207 . 0 0 "[ . 1 . 2]" 1
20 1 5 ASN H 1 6 GLY H . . 4.310 3.138 2.482 4.097 . 0 0 "[ . 1 . 2]" 1
21 1 5 ASN HB2 1 6 GLY H . . 5.430 3.820 1.981 4.655 . 0 0 "[ . 1 . 2]" 1
22 1 5 ASN HB3 1 6 GLY H . . 5.430 3.804 2.548 4.635 . 0 0 "[ . 1 . 2]" 1
23 1 6 GLY H 1 7 VAL H . . 4.320 2.814 1.921 4.035 . 0 0 "[ . 1 . 2]" 1
24 1 6 GLY QA 1 9 LEU H . . 4.200 3.159 3.120 3.199 . 0 0 "[ . 1 . 2]" 1
25 1 6 GLY QA 1 9 LEU QB . . 3.700 2.395 2.374 2.414 . 0 0 "[ . 1 . 2]" 1
26 1 6 GLY QA 1 9 LEU MD1 . . 4.750 3.457 3.384 3.570 . 0 0 "[ . 1 . 2]" 1
27 1 6 GLY QA 1 9 LEU MD2 . . 4.670 3.319 3.227 3.357 . 0 0 "[ . 1 . 2]" 1
28 1 6 GLY QA 1 9 LEU HG . . 5.030 5.066 5.065 5.069 0.039 20 0 "[ . 1 . 2]" 1
29 1 6 GLY HA2 1 9 LEU MD2 . . 5.500 4.064 3.379 4.803 . 0 0 "[ . 1 . 2]" 1
30 1 6 GLY HA3 1 9 LEU MD2 . . 5.500 3.817 3.347 4.218 . 0 0 "[ . 1 . 2]" 1
31 1 7 VAL H 1 7 VAL HB . . 3.710 3.366 2.616 3.614 . 0 0 "[ . 1 . 2]" 1
32 1 7 VAL H 1 7 VAL MG1 . . 4.140 2.254 1.903 2.474 . 0 0 "[ . 1 . 2]" 1
33 1 7 VAL H 1 8 HIS H . . 4.230 2.618 2.616 2.622 . 0 0 "[ . 1 . 2]" 1
34 1 7 VAL HA 1 10 THR H . . 5.120 3.746 3.612 3.775 . 0 0 "[ . 1 . 2]" 1
35 1 7 VAL HA 1 10 THR HB . . 4.070 4.012 3.741 4.071 0.001 8 0 "[ . 1 . 2]" 1
36 1 7 VAL HA 1 10 THR MG . . 5.500 4.686 4.481 4.745 . 0 0 "[ . 1 . 2]" 1
37 1 7 VAL HB 1 8 HIS H . . 3.940 3.726 3.651 3.937 . 0 0 "[ . 1 . 2]" 1
38 1 7 VAL MG1 1 8 HIS H . . 5.500 3.437 1.897 3.943 . 0 0 "[ . 1 . 2]" 1
39 1 7 VAL MG2 1 8 HIS H . . 5.240 2.336 1.896 3.559 . 0 0 "[ . 1 . 2]" 1
40 1 8 HIS H 1 8 HIS HB2 . . 4.100 2.436 2.218 3.605 . 0 0 "[ . 1 . 2]" 1
41 1 8 HIS H 1 8 HIS QB . . 3.450 2.276 2.196 2.498 . 0 0 "[ . 1 . 2]" 1
42 1 8 HIS H 1 8 HIS HB3 . . 4.100 3.038 2.545 3.604 . 0 0 "[ . 1 . 2]" 1
43 1 8 HIS H 1 9 LEU H . . 4.500 2.496 2.490 2.509 . 0 0 "[ . 1 . 2]" 1
44 1 8 HIS HA 1 11 LYS HB2 . . 4.070 3.640 3.348 4.002 . 0 0 "[ . 1 . 2]" 1
45 1 8 HIS QB 1 9 LEU H . . 3.950 2.833 2.703 3.526 . 0 0 "[ . 1 . 2]" 1
46 1 8 HIS HB2 1 9 LEU H . . 4.590 3.483 2.825 4.003 . 0 0 "[ . 1 . 2]" 1
47 1 8 HIS HB3 1 9 LEU H . . 4.590 3.252 2.759 3.974 . 0 0 "[ . 1 . 2]" 1
48 1 9 LEU H 1 9 LEU HB2 . . 3.570 2.788 2.774 2.826 . 0 0 "[ . 1 . 2]" 1
49 1 9 LEU H 1 9 LEU HB3 . . 3.570 2.254 2.240 2.263 . 0 0 "[ . 1 . 2]" 1
50 1 9 LEU H 1 9 LEU MD2 . . 4.390 3.717 3.680 3.741 . 0 0 "[ . 1 . 2]" 1
51 1 9 LEU H 1 10 THR H . . 4.120 2.610 2.535 2.621 . 0 0 "[ . 1 . 2]" 1
52 1 9 LEU QB 1 10 THR H . . 3.920 3.024 2.919 3.049 . 0 0 "[ . 1 . 2]" 1
53 1 9 LEU QB 1 10 THR HA . . 5.310 4.419 4.401 4.431 . 0 0 "[ . 1 . 2]" 1
54 1 9 LEU HB2 1 10 THR H . . 4.660 4.244 4.182 4.259 . 0 0 "[ . 1 . 2]" 1
55 1 9 LEU HB3 1 10 THR H . . 4.660 3.096 2.979 3.123 . 0 0 "[ . 1 . 2]" 1
56 1 9 LEU MD2 1 10 THR H . . 5.050 3.112 2.981 3.144 . 0 0 "[ . 1 . 2]" 1
57 1 9 LEU MD2 1 12 SER QB . . 5.340 4.672 4.591 4.708 . 0 0 "[ . 1 . 2]" 1
58 1 9 LEU MD2 1 14 LEU HA . . 3.330 2.612 2.481 2.804 . 0 0 "[ . 1 . 2]" 1
59 1 9 LEU MD2 1 14 LEU HB2 . . 3.640 3.484 3.470 3.492 . 0 0 "[ . 1 . 2]" 1
60 1 9 LEU HG 1 10 THR H . . 5.020 4.350 4.282 4.368 . 0 0 "[ . 1 . 2]" 1
61 1 9 LEU HG 1 14 LEU HA . . 5.200 3.715 3.594 3.877 . 0 0 "[ . 1 . 2]" 1
62 1 10 THR H 1 10 THR HB . . 3.850 2.694 2.602 2.870 . 0 0 "[ . 1 . 2]" 1
63 1 10 THR HA 1 10 THR MG . . 3.490 2.296 2.073 2.346 . 0 0 "[ . 1 . 2]" 1
64 1 10 THR HA 1 13 GLY H . . 4.870 3.941 3.874 4.165 . 0 0 "[ . 1 . 2]" 1
65 1 10 THR HA 1 14 LEU H . . 4.540 3.339 3.313 3.373 . 0 0 "[ . 1 . 2]" 1
66 1 10 THR HA 1 14 LEU HB2 . . 3.880 2.959 2.862 2.997 . 0 0 "[ . 1 . 2]" 1
67 1 10 THR HA 1 14 LEU HB3 . . 3.690 1.984 1.978 1.995 . 0 0 "[ . 1 . 2]" 1
68 1 10 THR HA 1 14 LEU MD2 . . 4.740 3.676 3.379 3.744 . 0 0 "[ . 1 . 2]" 1
69 1 10 THR HA 1 14 LEU HG . . 5.500 4.890 4.647 4.939 . 0 0 "[ . 1 . 2]" 1
70 1 10 THR HB 1 11 LYS H . . 3.860 2.097 2.086 2.115 . 0 0 "[ . 1 . 2]" 1
71 1 10 THR MG 1 11 LYS H . . 4.810 3.337 3.220 3.551 . 0 0 "[ . 1 . 2]" 1
72 1 10 THR MG 1 11 LYS HA . . 5.470 3.721 3.575 4.062 . 0 0 "[ . 1 . 2]" 1
73 1 10 THR MG 1 14 LEU HA . . 5.250 4.363 4.055 4.495 . 0 0 "[ . 1 . 2]" 1
74 1 10 THR MG 1 14 LEU HB3 . . 4.610 2.293 2.106 2.439 . 0 0 "[ . 1 . 2]" 1
75 1 10 THR MG 1 14 LEU MD2 . . 4.610 2.826 1.997 3.050 . 0 0 "[ . 1 . 2]" 1
76 1 11 LYS H 1 11 LYS HB2 . . 3.400 2.298 2.125 2.465 . 0 0 "[ . 1 . 2]" 1
77 1 11 LYS H 1 11 LYS HD2 . . 5.220 4.201 1.981 5.062 . 0 0 "[ . 1 . 2]" 1
78 1 11 LYS H 1 11 LYS QD . . 4.440 3.684 1.943 4.438 . 0 0 "[ . 1 . 2]" 1
79 1 11 LYS H 1 11 LYS HD3 . . 5.220 4.288 2.236 5.138 . 0 0 "[ . 1 . 2]" 1
80 1 11 LYS H 1 11 LYS HG2 . . 4.500 3.669 2.351 4.410 . 0 0 "[ . 1 . 2]" 1
81 1 11 LYS H 1 11 LYS QG . . 3.920 2.793 2.297 3.686 . 0 0 "[ . 1 . 2]" 1
82 1 11 LYS H 1 11 LYS HG3 . . 4.500 2.990 2.334 3.952 . 0 0 "[ . 1 . 2]" 1
83 1 11 LYS H 1 12 SER H . . 3.960 2.544 2.530 2.643 . 0 0 "[ . 1 . 2]" 1
84 1 11 LYS H 1 14 LEU HB3 . . 4.730 4.750 4.739 4.779 0.049 10 0 "[ . 1 . 2]" 1
85 1 11 LYS H 1 14 LEU MD2 . . 5.270 4.936 4.757 4.976 . 0 0 "[ . 1 . 2]" 1
86 1 11 LYS HA 1 11 LYS HD2 . . 5.100 4.203 2.995 4.745 . 0 0 "[ . 1 . 2]" 1
87 1 11 LYS HA 1 11 LYS QD . . 4.340 3.681 2.813 4.111 . 0 0 "[ . 1 . 2]" 1
88 1 11 LYS HA 1 11 LYS HD3 . . 5.100 4.194 2.944 4.664 . 0 0 "[ . 1 . 2]" 1
89 1 11 LYS HA 1 11 LYS HG2 . . 4.080 2.669 2.280 3.600 . 0 0 "[ . 1 . 2]" 1
90 1 11 LYS HA 1 11 LYS QG . . 3.520 2.310 2.147 2.629 . 0 0 "[ . 1 . 2]" 1
91 1 11 LYS HA 1 11 LYS HG3 . . 4.080 2.905 2.170 3.777 . 0 0 "[ . 1 . 2]" 1
92 1 11 LYS HA 1 13 GLY H . . 5.240 3.968 3.748 5.157 . 0 0 "[ . 1 . 2]" 1
93 1 11 LYS HA 1 14 LEU HB3 . . 4.770 4.705 4.684 4.770 . 0 0 "[ . 1 . 2]" 1
94 1 11 LYS HA 1 14 LEU MD2 . . 4.130 3.721 3.646 3.934 . 0 0 "[ . 1 . 2]" 1
95 1 11 LYS HB2 1 12 SER H . . 3.820 3.014 2.913 3.580 . 0 0 "[ . 1 . 2]" 1
96 1 11 LYS HB3 1 11 LYS QD . . 3.610 2.592 2.013 3.444 . 0 0 "[ . 1 . 2]" 1
97 1 11 LYS HB3 1 11 LYS HE2 . . 5.470 3.812 2.120 4.782 . 0 0 "[ . 1 . 2]" 1
98 1 11 LYS HB3 1 11 LYS HE3 . . 5.470 4.018 2.106 5.463 . 0 0 "[ . 1 . 2]" 1
99 1 11 LYS QE 1 11 LYS QG . . 3.320 2.264 2.040 2.723 . 0 0 "[ . 1 . 2]" 1
100 1 11 LYS QG 1 14 LEU MD2 . . 5.340 4.862 4.635 4.998 . 0 0 "[ . 1 . 2]" 1
101 1 12 SER H 1 12 SER HB2 . . 3.820 2.526 2.246 2.730 . 0 0 "[ . 1 . 2]" 1
102 1 12 SER H 1 12 SER HB3 . . 3.820 2.776 2.362 3.569 . 0 0 "[ . 1 . 2]" 1
103 1 12 SER H 1 13 GLY H . . 4.260 2.649 2.602 2.962 . 0 0 "[ . 1 . 2]" 1
104 1 12 SER H 1 14 LEU HB3 . . 5.370 5.301 5.175 5.355 . 0 0 "[ . 1 . 2]" 1
105 1 12 SER QB 1 13 GLY H . . 3.340 2.844 2.130 2.968 . 0 0 "[ . 1 . 2]" 1
106 1 12 SER HB2 1 13 GLY H . . 4.210 3.752 2.506 4.182 . 0 0 "[ . 1 . 2]" 1
107 1 12 SER HB3 1 13 GLY H . . 4.210 3.120 2.144 3.836 . 0 0 "[ . 1 . 2]" 1
108 1 13 GLY QA 1 16 VAL HB . . 4.190 4.075 3.678 4.192 0.002 3 0 "[ . 1 . 2]" 1
109 1 13 GLY QA 1 16 VAL MG1 . . 5.240 2.306 1.928 3.578 . 0 0 "[ . 1 . 2]" 1
110 1 14 LEU H 1 14 LEU HB2 . . 4.130 3.537 3.525 3.544 . 0 0 "[ . 1 . 2]" 1
111 1 14 LEU H 1 14 LEU HB3 . . 3.620 2.270 2.239 2.287 . 0 0 "[ . 1 . 2]" 1
112 1 14 LEU H 1 14 LEU MD2 . . 4.460 2.123 1.902 3.159 . 0 0 "[ . 1 . 2]" 1
113 1 14 LEU H 1 15 SER H . . 4.210 2.708 2.694 2.718 . 0 0 "[ . 1 . 2]" 1
114 1 14 LEU HA 1 17 ASN H . . 4.790 3.499 3.427 3.602 . 0 0 "[ . 1 . 2]" 1
115 1 14 LEU HA 1 17 ASN HB2 . . 4.420 3.001 2.205 3.997 . 0 0 "[ . 1 . 2]" 1
116 1 14 LEU HA 1 17 ASN QB . . 3.870 2.444 2.187 3.612 . 0 0 "[ . 1 . 2]" 1
117 1 14 LEU HA 1 17 ASN HB3 . . 4.420 3.100 2.277 4.366 . 0 0 "[ . 1 . 2]" 1
118 1 14 LEU HB2 1 15 SER H . . 4.630 4.145 4.098 4.219 . 0 0 "[ . 1 . 2]" 1
119 1 14 LEU HB3 1 15 SER H . . 4.170 3.906 3.813 3.943 . 0 0 "[ . 1 . 2]" 1
120 1 14 LEU MD2 1 15 SER H . . 4.800 2.218 1.920 3.992 . 0 0 "[ . 1 . 2]" 1
121 1 15 SER H 1 15 SER HB2 . . 4.020 2.895 2.326 3.603 . 0 0 "[ . 1 . 2]" 1
122 1 15 SER H 1 15 SER QB . . 3.490 2.445 2.175 2.813 . 0 0 "[ . 1 . 2]" 1
123 1 15 SER H 1 15 SER HB3 . . 4.020 2.927 2.246 3.602 . 0 0 "[ . 1 . 2]" 1
124 1 15 SER HA 1 18 TRP H . . 4.420 3.711 3.462 3.963 . 0 0 "[ . 1 . 2]" 1
125 1 15 SER HA 1 18 TRP QB . . 3.890 3.298 2.933 3.771 . 0 0 "[ . 1 . 2]" 1
126 1 15 SER QB 1 16 VAL H . . 4.150 2.697 2.246 3.669 . 0 0 "[ . 1 . 2]" 1
127 1 16 VAL H 1 16 VAL HB . . 3.590 2.555 2.424 2.603 . 0 0 "[ . 1 . 2]" 1
128 1 16 VAL H 1 16 VAL MG1 . . 3.900 2.112 2.021 2.373 . 0 0 "[ . 1 . 2]" 1
129 1 16 VAL H 1 17 ASN H . . 3.850 2.536 2.534 2.540 . 0 0 "[ . 1 . 2]" 1
130 1 16 VAL HA 1 16 VAL MG2 . . 3.610 2.244 2.120 2.315 . 0 0 "[ . 1 . 2]" 1
131 1 16 VAL HA 1 18 TRP H . . 4.770 4.285 3.937 4.769 . 0 0 "[ . 1 . 2]" 1
132 1 16 VAL HB 1 17 ASN H . . 4.080 4.055 4.002 4.088 0.008 6 0 "[ . 1 . 2]" 1
133 1 16 VAL MG1 1 17 ASN H . . 5.090 2.283 2.157 2.375 . 0 0 "[ . 1 . 2]" 1
134 1 16 VAL MG2 1 17 ASN H . . 4.790 3.870 3.798 4.062 . 0 0 "[ . 1 . 2]" 1
135 1 16 VAL MG2 1 20 GLU QG . . 4.460 2.973 2.067 3.791 . 0 0 "[ . 1 . 2]" 1
136 1 17 ASN H 1 17 ASN HB2 . . 3.730 2.542 2.175 2.812 . 0 0 "[ . 1 . 2]" 1
137 1 17 ASN H 1 17 ASN HB3 . . 3.730 2.800 2.289 3.557 . 0 0 "[ . 1 . 2]" 1
138 1 17 ASN H 1 18 TRP H . . 4.220 2.585 2.484 2.787 . 0 0 "[ . 1 . 2]" 1
139 1 17 ASN HA 1 20 GLU H . . 4.520 3.593 3.328 4.080 . 0 0 "[ . 1 . 2]" 1
140 1 17 ASN HA 1 20 GLU HB2 . . 4.340 2.760 2.517 3.866 . 0 0 "[ . 1 . 2]" 1
141 1 17 ASN HA 1 20 GLU QB . . 3.820 2.718 2.494 3.588 . 0 0 "[ . 1 . 2]" 1
142 1 17 ASN HA 1 20 GLU HB3 . . 4.340 4.236 4.025 4.331 . 0 0 "[ . 1 . 2]" 1
143 1 17 ASN QB 1 18 TRP H . . 3.860 2.687 2.388 2.951 . 0 0 "[ . 1 . 2]" 1
144 1 17 ASN HB2 1 18 TRP H . . 4.420 3.591 2.647 4.127 . 0 0 "[ . 1 . 2]" 1
145 1 17 ASN HB3 1 18 TRP H . . 4.420 2.990 2.412 3.758 . 0 0 "[ . 1 . 2]" 1
146 1 18 TRP H 1 18 TRP QB . . 3.270 2.216 2.084 2.343 . 0 0 "[ . 1 . 2]" 1
147 1 18 TRP HA 1 21 ALA MB . . 3.540 2.872 2.565 2.961 . 0 0 "[ . 1 . 2]" 1
148 1 18 TRP QB 1 19 GLY H . . 3.800 2.350 2.165 2.632 . 0 0 "[ . 1 . 2]" 1
149 1 18 TRP QB 1 19 GLY HA2 . . 4.660 3.951 3.754 4.222 . 0 0 "[ . 1 . 2]" 1
150 1 18 TRP QB 1 21 ALA MB . . 5.180 4.545 4.346 4.627 . 0 0 "[ . 1 . 2]" 1
151 1 19 GLY HA2 1 22 PHE HB2 . . 4.600 3.172 2.941 3.416 . 0 0 "[ . 1 . 2]" 1
152 1 19 GLY HA2 1 22 PHE QB . . 3.900 2.807 2.736 2.891 . 0 0 "[ . 1 . 2]" 1
153 1 19 GLY HA2 1 22 PHE HB3 . . 4.600 3.155 2.945 3.301 . 0 0 "[ . 1 . 2]" 1
154 1 19 GLY HA2 1 23 SER H . . 4.350 4.277 4.104 4.350 . 0 0 "[ . 1 . 2]" 1
155 1 19 GLY HA3 1 22 PHE HB2 . . 5.100 4.855 4.620 5.063 . 0 0 "[ . 1 . 2]" 1
156 1 19 GLY HA3 1 22 PHE QB . . 4.300 4.219 4.106 4.300 0.000 9 0 "[ . 1 . 2]" 1
157 1 19 GLY HA3 1 22 PHE HB3 . . 5.100 4.648 4.410 4.854 . 0 0 "[ . 1 . 2]" 1
158 1 20 GLU H 1 20 GLU HB2 . . 3.920 2.239 2.104 2.384 . 0 0 "[ . 1 . 2]" 1
159 1 20 GLU H 1 20 GLU QB . . 3.400 2.214 2.071 2.351 . 0 0 "[ . 1 . 2]" 1
160 1 20 GLU H 1 20 GLU HB3 . . 3.920 3.503 3.089 3.576 . 0 0 "[ . 1 . 2]" 1
161 1 20 GLU H 1 20 GLU HG2 . . 4.220 3.099 2.441 4.103 . 0 0 "[ . 1 . 2]" 1
162 1 20 GLU H 1 20 GLU QG . . 3.680 2.761 2.396 3.635 . 0 0 "[ . 1 . 2]" 1
163 1 20 GLU H 1 20 GLU HG3 . . 4.220 3.576 2.522 4.193 . 0 0 "[ . 1 . 2]" 1
164 1 20 GLU H 1 21 ALA H . . 4.070 2.640 2.556 2.707 . 0 0 "[ . 1 . 2]" 1
165 1 20 GLU HA 1 20 GLU HG2 . . 4.150 2.601 2.089 2.942 . 0 0 "[ . 1 . 2]" 1
166 1 20 GLU HA 1 20 GLU QG . . 3.460 2.508 2.071 2.823 . 0 0 "[ . 1 . 2]" 1
167 1 20 GLU HA 1 20 GLU HG3 . . 4.150 3.440 2.597 3.732 . 0 0 "[ . 1 . 2]" 1
168 1 20 GLU QB 1 21 ALA H . . 3.770 2.609 2.489 2.698 . 0 0 "[ . 1 . 2]" 1
169 1 20 GLU QB 1 21 ALA MB . . 5.340 3.766 3.698 3.805 . 0 0 "[ . 1 . 2]" 1
170 1 20 GLU HB2 1 21 ALA H . . 4.320 2.758 2.582 3.340 . 0 0 "[ . 1 . 2]" 1
171 1 20 GLU HB3 1 21 ALA H . . 4.320 3.312 2.699 3.637 . 0 0 "[ . 1 . 2]" 1
172 1 20 GLU QG 1 21 ALA H . . 5.280 4.294 4.186 4.454 . 0 0 "[ . 1 . 2]" 1
173 1 21 ALA H 1 21 ALA MB . . 3.240 2.073 2.031 2.099 . 0 0 "[ . 1 . 2]" 1
174 1 21 ALA H 1 22 PHE H . . 4.130 2.618 2.565 2.720 . 0 0 "[ . 1 . 2]" 1
175 1 21 ALA H 1 22 PHE HB2 . . 5.500 4.735 4.584 4.942 . 0 0 "[ . 1 . 2]" 1
176 1 21 ALA H 1 22 PHE QB . . 4.790 4.360 4.311 4.432 . 0 0 "[ . 1 . 2]" 1
177 1 21 ALA H 1 22 PHE HB3 . . 5.500 5.118 4.928 5.259 . 0 0 "[ . 1 . 2]" 1
178 1 21 ALA MB 1 22 PHE H . . 3.750 2.739 2.581 2.834 . 0 0 "[ . 1 . 2]" 1
179 1 22 PHE H 1 22 PHE HB2 . . 3.690 2.335 2.190 2.502 . 0 0 "[ . 1 . 2]" 1
180 1 22 PHE H 1 22 PHE HB3 . . 3.690 2.755 2.560 2.939 . 0 0 "[ . 1 . 2]" 1
181 1 22 PHE H 1 23 SER H . . 4.220 2.779 2.582 3.013 . 0 0 "[ . 1 . 2]" 1
182 1 22 PHE QB 1 23 SER H . . 3.580 2.305 2.029 2.649 . 0 0 "[ . 1 . 2]" 1
183 1 22 PHE HB2 1 23 SER H . . 4.330 3.571 3.313 3.746 . 0 0 "[ . 1 . 2]" 1
184 1 22 PHE HB3 1 23 SER H . . 4.330 2.336 2.044 2.721 . 0 0 "[ . 1 . 2]" 1
185 1 23 SER H 1 23 SER HB2 . . 3.760 2.674 2.204 3.587 . 0 0 "[ . 1 . 2]" 1
186 1 23 SER H 1 23 SER QB . . 3.140 2.401 2.145 2.771 . 0 0 "[ . 1 . 2]" 1
187 1 23 SER H 1 23 SER HB3 . . 3.760 3.068 2.236 3.594 . 0 0 "[ . 1 . 2]" 1
188 1 23 SER H 1 24 ALA H . . 4.170 2.766 2.656 2.951 . 0 0 "[ . 1 . 2]" 1
189 1 23 SER HA 1 26 VAL H . . 4.820 3.400 3.101 3.652 . 0 0 "[ . 1 . 2]" 1
190 1 23 SER HA 1 26 VAL HB . . 3.630 2.981 2.140 3.549 . 0 0 "[ . 1 . 2]" 1
191 1 23 SER HA 1 26 VAL MG1 . . 5.500 4.219 3.462 4.574 . 0 0 "[ . 1 . 2]" 1
192 1 23 SER HA 1 26 VAL MG2 . . 3.960 2.407 2.024 3.119 . 0 0 "[ . 1 . 2]" 1
193 1 23 SER QB 1 24 ALA H . . 3.330 2.756 2.276 3.314 . 0 0 "[ . 1 . 2]" 1
194 1 24 ALA H 1 24 ALA MB . . 3.130 2.030 2.023 2.055 . 0 0 "[ . 1 . 2]" 1
195 1 24 ALA H 1 25 GLY H . . 4.010 2.763 2.673 3.036 . 0 0 "[ . 1 . 2]" 1
196 1 24 ALA HA 1 27 HIS H . . 4.190 3.756 3.509 4.038 . 0 0 "[ . 1 . 2]" 1
197 1 24 ALA HA 1 27 HIS QB . . 3.640 3.227 2.713 3.638 . 0 0 "[ . 1 . 2]" 1
198 1 24 ALA MB 1 25 GLY H . . 3.730 2.667 2.135 2.902 . 0 0 "[ . 1 . 2]" 1
199 1 24 ALA MB 1 25 GLY HA2 . . 5.500 3.717 3.605 3.802 . 0 0 "[ . 1 . 2]" 1
200 1 24 ALA MB 1 25 GLY HA3 . . 5.500 4.162 3.814 4.290 . 0 0 "[ . 1 . 2]" 1
201 1 25 GLY QA 1 28 ARG QB . . 3.580 2.939 2.669 3.134 . 0 0 "[ . 1 . 2]" 1
202 1 26 VAL H 1 26 VAL HB . . 3.600 2.581 2.557 2.609 . 0 0 "[ . 1 . 2]" 1
203 1 26 VAL H 1 26 VAL MG2 . . 3.440 2.121 1.951 2.271 . 0 0 "[ . 1 . 2]" 1
204 1 26 VAL HA 1 26 VAL MG1 . . 3.500 2.293 2.262 2.305 . 0 0 "[ . 1 . 2]" 1
205 1 26 VAL HA 1 26 VAL MG2 . . 3.210 2.359 2.283 2.424 . 0 0 "[ . 1 . 2]" 1
206 1 26 VAL HA 1 28 ARG QB . . 5.110 5.081 4.976 5.110 . 0 0 "[ . 1 . 2]" 1
207 1 26 VAL HA 1 29 LEU H . . 4.520 3.418 3.308 3.540 . 0 0 "[ . 1 . 2]" 1
208 1 26 VAL HA 1 29 LEU HB2 . . 4.160 2.572 2.388 2.712 . 0 0 "[ . 1 . 2]" 1
209 1 26 VAL HA 1 29 LEU QB . . 3.600 2.538 2.368 2.678 . 0 0 "[ . 1 . 2]" 1
210 1 26 VAL HA 1 29 LEU HB3 . . 4.160 4.019 3.127 4.160 . 0 0 "[ . 1 . 2]" 1
211 1 26 VAL HA 1 29 LEU MD1 . . 4.310 2.576 2.002 3.220 . 0 0 "[ . 1 . 2]" 1
212 1 26 VAL HA 1 29 LEU HG . . 4.770 4.334 3.760 4.771 0.001 19 0 "[ . 1 . 2]" 1
213 1 26 VAL HB 1 27 HIS H . . 4.000 2.749 2.570 2.836 . 0 0 "[ . 1 . 2]" 1
214 1 26 VAL MG1 1 27 HIS H . . 4.420 3.617 3.471 3.677 . 0 0 "[ . 1 . 2]" 1
215 1 26 VAL MG1 1 27 HIS HA . . 4.510 3.651 3.554 3.737 . 0 0 "[ . 1 . 2]" 1
216 1 26 VAL MG1 1 30 ALA MB . . 4.160 3.389 3.108 3.518 . 0 0 "[ . 1 . 2]" 1
217 1 26 VAL MG2 1 27 HIS H . . 4.740 3.865 3.792 3.914 . 0 0 "[ . 1 . 2]" 1
218 1 27 HIS H 1 27 HIS HB2 . . 4.160 2.425 2.225 2.636 . 0 0 "[ . 1 . 2]" 1
219 1 27 HIS H 1 27 HIS QB . . 3.480 2.235 2.156 2.334 . 0 0 "[ . 1 . 2]" 1
220 1 27 HIS H 1 27 HIS HB3 . . 4.160 2.696 2.433 3.574 . 0 0 "[ . 1 . 2]" 1
221 1 27 HIS HA 1 30 ALA MB . . 3.600 2.958 2.619 3.377 . 0 0 "[ . 1 . 2]" 1
222 1 27 HIS QB 1 28 ARG H . . 3.490 2.559 2.500 2.617 . 0 0 "[ . 1 . 2]" 1
223 1 28 ARG H 1 28 ARG QB . . 3.180 2.218 2.130 2.255 . 0 0 "[ . 1 . 2]" 1
224 1 28 ARG H 1 28 ARG QG . . 4.320 3.717 2.651 4.048 . 0 0 "[ . 1 . 2]" 1
225 1 28 ARG HA 1 28 ARG QD . . 3.990 3.078 2.066 3.990 . 0 0 "[ . 1 . 2]" 1
226 1 28 ARG HA 1 28 ARG HG2 . . 4.190 2.971 2.228 3.789 . 0 0 "[ . 1 . 2]" 1
227 1 28 ARG HA 1 28 ARG QG . . 3.680 2.421 2.204 2.872 . 0 0 "[ . 1 . 2]" 1
228 1 28 ARG HA 1 28 ARG HG3 . . 4.190 2.945 2.332 3.645 . 0 0 "[ . 1 . 2]" 1
229 1 28 ARG HA 1 31 ASN HB2 . . 4.790 3.784 2.438 4.790 . 0 0 "[ . 1 . 2]" 1
230 1 28 ARG HA 1 31 ASN QB . . 4.010 3.131 2.416 4.010 0.000 2 0 "[ . 1 . 2]" 1
231 1 28 ARG HA 1 31 ASN HB3 . . 4.790 3.787 2.670 4.789 . 0 0 "[ . 1 . 2]" 1
232 1 28 ARG QB 1 28 ARG QD . . 3.320 2.229 2.014 2.613 . 0 0 "[ . 1 . 2]" 1
233 1 28 ARG QB 1 29 LEU H . . 4.160 2.649 2.453 2.916 . 0 0 "[ . 1 . 2]" 1
234 1 28 ARG QG 1 29 LEU H . . 4.840 4.134 3.624 4.447 . 0 0 "[ . 1 . 2]" 1
235 1 29 LEU H 1 29 LEU HB2 . . 3.900 2.201 2.168 2.262 . 0 0 "[ . 1 . 2]" 1
236 1 29 LEU H 1 29 LEU QB . . 3.320 2.174 2.140 2.237 . 0 0 "[ . 1 . 2]" 1
237 1 29 LEU H 1 29 LEU HB3 . . 3.900 3.439 2.858 3.535 . 0 0 "[ . 1 . 2]" 1
238 1 29 LEU H 1 29 LEU MD1 . . 5.480 3.472 2.314 4.216 . 0 0 "[ . 1 . 2]" 1
239 1 29 LEU H 1 29 LEU HG . . 4.530 3.104 2.694 4.206 . 0 0 "[ . 1 . 2]" 1
240 1 29 LEU HA 1 29 LEU MD2 . . 4.660 2.445 2.142 3.581 . 0 0 "[ . 1 . 2]" 1
241 1 29 LEU HA 1 29 LEU HG . . 4.080 2.601 2.261 2.823 . 0 0 "[ . 1 . 2]" 1
242 1 29 LEU HA 1 33 GLY H . . 4.480 3.829 2.479 4.458 . 0 0 "[ . 1 . 2]" 1
243 1 29 LEU QB 1 30 ALA H . . 4.230 2.618 2.254 2.868 . 0 0 "[ . 1 . 2]" 1
244 1 30 ALA H 1 30 ALA MB . . 3.290 2.094 2.027 2.216 . 0 0 "[ . 1 . 2]" 1
245 1 30 ALA H 1 31 ASN H . . 4.080 2.682 2.565 2.804 . 0 0 "[ . 1 . 2]" 1
246 1 30 ALA MB 1 31 ASN H . . 3.760 2.682 2.276 2.964 . 0 0 "[ . 1 . 2]" 1
247 1 31 ASN H 1 31 ASN HB2 . . 3.950 2.521 2.235 2.945 . 0 0 "[ . 1 . 2]" 1
248 1 31 ASN H 1 31 ASN QB . . 3.380 2.312 2.211 2.716 . 0 0 "[ . 1 . 2]" 1
249 1 31 ASN H 1 31 ASN HB3 . . 3.950 2.972 2.285 3.627 . 0 0 "[ . 1 . 2]" 1
250 1 31 ASN H 1 32 GLY H . . 3.980 3.201 2.310 3.969 . 0 0 "[ . 1 . 2]" 1
251 1 31 ASN HB2 1 32 GLY H . . 4.720 4.001 2.294 4.666 . 0 0 "[ . 1 . 2]" 1
252 1 31 ASN HB3 1 32 GLY H . . 4.720 3.674 2.112 4.464 . 0 0 "[ . 1 . 2]" 1
253 1 33 GLY H 1 34 ASN H . . 4.100 3.163 2.134 4.091 . 0 0 "[ . 1 . 2]" 1
254 1 34 ASN H 1 34 ASN QB . . 3.590 2.617 2.197 3.185 . 0 0 "[ . 1 . 2]" 1
255 1 35 GLY H 1 36 PHE H . . 4.340 3.759 2.312 4.311 . 0 0 "[ . 1 . 2]" 1
256 1 36 PHE H 1 36 PHE QB . . 3.580 2.579 2.255 3.395 . 0 0 "[ . 1 . 2]" 1
257 1 36 PHE QB 1 37 TRP H . . 4.120 3.150 2.055 4.015 . 0 0 "[ . 1 . 2]" 1
258 1 36 PHE HB2 1 37 TRP H . . 4.710 3.835 2.198 4.591 . 0 0 "[ . 1 . 2]" 1
259 1 36 PHE HB3 1 37 TRP H . . 4.710 3.585 2.067 4.587 . 0 0 "[ . 1 . 2]" 1
260 1 37 TRP H 1 37 TRP QB . . 3.680 2.586 2.285 3.390 . 0 0 "[ . 1 . 2]" 1
stop_
save_
Contact the webmaster for help, if required. Thursday, May 23, 2024 10:32:02 AM GMT (wattos1)