NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
589868 |
2mvk   |
25273 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2mvk
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 146
_Distance_constraint_stats_list.Viol_count 156
_Distance_constraint_stats_list.Viol_total 204.022
_Distance_constraint_stats_list.Viol_max 0.248
_Distance_constraint_stats_list.Viol_rms 0.0267
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0035
_Distance_constraint_stats_list.Viol_average_violations_only 0.0654
_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 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 2 ASN 0.040 0.008 10 0 "[ . 1 . 2]"
1 3 ARG 0.138 0.030 5 0 "[ . 1 . 2]"
1 4 ARG 0.054 0.015 5 0 "[ . 1 . 2]"
1 5 LYS 0.009 0.009 19 0 "[ . 1 . 2]"
1 7 GLY 0.093 0.009 3 0 "[ . 1 . 2]"
1 8 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 9 TYR 0.006 0.006 12 0 "[ . 1 . 2]"
1 10 LYS 0.093 0.009 3 0 "[ . 1 . 2]"
1 11 LYS 0.019 0.010 1 0 "[ . 1 . 2]"
1 12 VAL 0.347 0.040 14 0 "[ . 1 . 2]"
1 13 GLU 0.016 0.011 11 0 "[ . 1 . 2]"
1 14 ILE 0.073 0.029 1 0 "[ . 1 . 2]"
1 15 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 16 GLU 0.344 0.040 14 0 "[ . 1 . 2]"
1 17 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 18 GLY 0.004 0.003 7 0 "[ . 1 . 2]"
1 19 GLU 0.208 0.034 17 0 "[ . 1 . 2]"
1 20 LEU 4.834 0.248 17 0 "[ . 1 . 2]"
1 21 ARG 0.019 0.007 13 0 "[ . 1 . 2]"
1 22 LYS 0.077 0.035 11 0 "[ . 1 . 2]"
1 23 GLU 0.001 0.001 15 0 "[ . 1 . 2]"
1 24 PRO 0.009 0.009 13 0 "[ . 1 . 2]"
1 25 SER 0.082 0.029 1 0 "[ . 1 . 2]"
1 26 LEU 4.477 0.244 16 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 THR HA 1 1 THR MG . . 3.260 2.356 2.197 3.256 . 0 0 "[ . 1 . 2]" 1
2 1 1 THR HB 1 2 ASN H . . 5.050 2.678 1.929 4.373 . 0 0 "[ . 1 . 2]" 1
3 1 2 ASN H 1 2 ASN QB . . 3.570 2.544 2.262 3.367 . 0 0 "[ . 1 . 2]" 1
4 1 2 ASN H 1 3 ARG H . . 3.880 2.991 2.435 3.888 0.008 10 0 "[ . 1 . 2]" 1
5 1 2 ASN HA 1 3 ARG H . . 3.480 3.058 2.133 3.485 0.005 3 0 "[ . 1 . 2]" 1
6 1 2 ASN QB 1 3 ARG H . . 4.400 3.680 2.796 4.108 . 0 0 "[ . 1 . 2]" 1
7 1 2 ASN HB2 1 3 ARG H . . 5.110 4.145 3.034 4.660 . 0 0 "[ . 1 . 2]" 1
8 1 2 ASN HB3 1 3 ARG H . . 5.110 4.223 2.853 4.712 . 0 0 "[ . 1 . 2]" 1
9 1 3 ARG H 1 3 ARG HB2 . . 3.920 2.776 2.249 3.928 0.008 5 0 "[ . 1 . 2]" 1
10 1 3 ARG H 1 3 ARG HB3 . . 3.920 3.373 2.552 3.929 0.009 8 0 "[ . 1 . 2]" 1
11 1 3 ARG H 1 3 ARG QD . . 4.710 4.060 2.452 4.712 0.002 17 0 "[ . 1 . 2]" 1
12 1 3 ARG H 1 3 ARG QG . . 4.400 3.572 2.324 4.402 0.002 4 0 "[ . 1 . 2]" 1
13 1 3 ARG HA 1 3 ARG QD . . 3.610 2.804 2.067 3.640 0.030 5 0 "[ . 1 . 2]" 1
14 1 3 ARG HA 1 3 ARG QG . . 3.430 2.559 2.110 3.436 0.006 5 0 "[ . 1 . 2]" 1
15 1 3 ARG QG 1 4 ARG H . . 4.460 3.928 2.918 4.465 0.005 7 0 "[ . 1 . 2]" 1
16 1 4 ARG H 1 4 ARG HB2 . . 3.690 2.361 2.085 2.590 . 0 0 "[ . 1 . 2]" 1
17 1 4 ARG H 1 4 ARG HB3 . . 3.690 3.202 2.336 3.695 0.005 7 0 "[ . 1 . 2]" 1
18 1 4 ARG H 1 4 ARG HG2 . . 5.200 3.889 2.146 4.725 . 0 0 "[ . 1 . 2]" 1
19 1 4 ARG H 1 4 ARG QG . . 4.440 3.333 2.127 4.055 . 0 0 "[ . 1 . 2]" 1
20 1 4 ARG H 1 4 ARG HG3 . . 5.200 3.808 2.432 4.457 . 0 0 "[ . 1 . 2]" 1
21 1 4 ARG HA 1 4 ARG QD . . 3.860 3.063 2.219 3.875 0.015 5 0 "[ . 1 . 2]" 1
22 1 5 LYS H 1 5 LYS QB . . 3.580 3.384 2.931 3.549 . 0 0 "[ . 1 . 2]" 1
23 1 5 LYS H 1 5 LYS QD . . 5.140 4.437 2.565 5.149 0.009 19 0 "[ . 1 . 2]" 1
24 1 5 LYS QB 1 5 LYS QD . . 3.310 2.326 2.012 3.044 . 0 0 "[ . 1 . 2]" 1
25 1 7 GLY H 1 10 LYS HA . . 4.120 4.122 4.066 4.129 0.009 3 0 "[ . 1 . 2]" 1
26 1 7 GLY H 1 10 LYS HB2 . . 4.470 2.205 1.720 3.254 . 0 0 "[ . 1 . 2]" 1
27 1 7 GLY H 1 10 LYS HB3 . . 4.470 3.328 2.209 4.469 . 0 0 "[ . 1 . 2]" 1
28 1 8 LYS H 1 8 LYS HB2 . . 3.920 2.706 2.352 3.666 . 0 0 "[ . 1 . 2]" 1
29 1 8 LYS H 1 8 LYS QB . . 3.420 2.369 2.162 2.624 . 0 0 "[ . 1 . 2]" 1
30 1 8 LYS H 1 8 LYS HB3 . . 3.920 2.927 2.264 3.651 . 0 0 "[ . 1 . 2]" 1
31 1 8 LYS H 1 8 LYS QD . . 5.140 4.166 3.626 4.803 . 0 0 "[ . 1 . 2]" 1
32 1 8 LYS H 1 8 LYS QG . . 4.370 3.160 2.071 4.082 . 0 0 "[ . 1 . 2]" 1
33 1 8 LYS H 1 9 TYR H . . 3.980 2.571 2.366 2.825 . 0 0 "[ . 1 . 2]" 1
34 1 8 LYS QG 1 9 TYR H . . 4.730 3.573 2.247 4.212 . 0 0 "[ . 1 . 2]" 1
35 1 9 TYR H 1 9 TYR HB2 . . 4.020 2.555 2.307 2.829 . 0 0 "[ . 1 . 2]" 1
36 1 9 TYR H 1 9 TYR QB . . 3.520 2.289 2.156 2.416 . 0 0 "[ . 1 . 2]" 1
37 1 9 TYR H 1 9 TYR HB3 . . 4.020 2.944 2.239 3.625 . 0 0 "[ . 1 . 2]" 1
38 1 9 TYR H 1 9 TYR QD . . 5.500 3.384 2.171 4.258 . 0 0 "[ . 1 . 2]" 1
39 1 9 TYR HA 1 9 TYR QD . . 3.180 2.750 2.377 3.019 . 0 0 "[ . 1 . 2]" 1
40 1 9 TYR HA 1 12 VAL H . . 4.670 3.229 2.978 3.603 . 0 0 "[ . 1 . 2]" 1
41 1 9 TYR HA 1 12 VAL HB . . 4.030 2.578 2.139 3.065 . 0 0 "[ . 1 . 2]" 1
42 1 9 TYR HA 1 12 VAL MG1 . . 4.360 3.704 2.890 4.366 0.006 12 0 "[ . 1 . 2]" 1
43 1 9 TYR HA 1 12 VAL QG . . 3.780 3.002 2.644 3.349 . 0 0 "[ . 1 . 2]" 1
44 1 9 TYR HA 1 12 VAL MG2 . . 4.360 3.375 2.708 4.312 . 0 0 "[ . 1 . 2]" 1
45 1 9 TYR QB 1 9 TYR QD . . 2.940 2.173 2.166 2.190 . 0 0 "[ . 1 . 2]" 1
46 1 9 TYR QD 1 12 VAL HB . . 4.660 3.661 2.718 4.182 . 0 0 "[ . 1 . 2]" 1
47 1 9 TYR QD 1 12 VAL MG1 . . 4.350 3.369 2.500 4.002 . 0 0 "[ . 1 . 2]" 1
48 1 9 TYR QD 1 12 VAL QG . . 3.710 3.176 2.485 3.684 . 0 0 "[ . 1 . 2]" 1
49 1 9 TYR QD 1 12 VAL MG2 . . 4.350 4.075 3.230 4.325 . 0 0 "[ . 1 . 2]" 1
50 1 10 LYS H 1 10 LYS QB . . 3.420 2.268 2.051 2.433 . 0 0 "[ . 1 . 2]" 1
51 1 10 LYS H 1 10 LYS QD . . 4.980 4.205 3.677 4.815 . 0 0 "[ . 1 . 2]" 1
52 1 10 LYS H 1 10 LYS QG . . 4.970 3.500 2.384 4.104 . 0 0 "[ . 1 . 2]" 1
53 1 10 LYS HA 1 10 LYS QD . . 4.340 3.036 1.999 4.019 . 0 0 "[ . 1 . 2]" 1
54 1 10 LYS QD 1 11 LYS H . . 5.440 4.790 3.511 5.252 . 0 0 "[ . 1 . 2]" 1
55 1 10 LYS QG 1 11 LYS H . . 5.370 4.151 3.696 4.574 . 0 0 "[ . 1 . 2]" 1
56 1 11 LYS H 1 11 LYS QB . . 3.700 2.403 2.153 2.982 . 0 0 "[ . 1 . 2]" 1
57 1 11 LYS H 1 11 LYS QD . . 4.550 4.084 2.815 4.560 0.010 1 0 "[ . 1 . 2]" 1
58 1 11 LYS H 1 12 VAL H . . 4.020 2.601 2.506 2.716 . 0 0 "[ . 1 . 2]" 1
59 1 11 LYS H 1 12 VAL QG . . 5.410 4.381 3.942 4.711 . 0 0 "[ . 1 . 2]" 1
60 1 11 LYS HB2 1 12 VAL H . . 4.480 3.736 2.808 4.376 . 0 0 "[ . 1 . 2]" 1
61 1 11 LYS HB3 1 12 VAL H . . 4.480 3.653 2.783 4.461 . 0 0 "[ . 1 . 2]" 1
62 1 12 VAL H 1 12 VAL HB . . 3.680 2.305 2.159 2.471 . 0 0 "[ . 1 . 2]" 1
63 1 12 VAL H 1 12 VAL MG1 . . 4.390 3.504 2.779 3.788 . 0 0 "[ . 1 . 2]" 1
64 1 12 VAL H 1 12 VAL QG . . 3.450 2.604 2.155 2.930 . 0 0 "[ . 1 . 2]" 1
65 1 12 VAL H 1 12 VAL MG2 . . 4.390 2.862 2.167 3.674 . 0 0 "[ . 1 . 2]" 1
66 1 12 VAL HA 1 16 GLU H . . 4.520 3.891 3.502 4.526 0.006 11 0 "[ . 1 . 2]" 1
67 1 12 VAL QG 1 16 GLU H . . 4.420 3.646 3.288 4.306 . 0 0 "[ . 1 . 2]" 1
68 1 12 VAL MG1 1 16 GLU H . . 5.020 3.849 3.331 4.865 . 0 0 "[ . 1 . 2]" 1
69 1 12 VAL MG2 1 16 GLU H . . 5.020 4.874 4.088 5.060 0.040 14 0 "[ . 1 . 2]" 1
70 1 13 GLU H 1 13 GLU QB . . 3.650 2.297 2.068 2.657 . 0 0 "[ . 1 . 2]" 1
71 1 13 GLU H 1 13 GLU HG2 . . 4.830 3.899 2.034 4.653 . 0 0 "[ . 1 . 2]" 1
72 1 13 GLU H 1 13 GLU HG3 . . 4.830 3.366 2.080 4.420 . 0 0 "[ . 1 . 2]" 1
73 1 13 GLU H 1 14 ILE H . . 4.160 2.781 2.602 2.951 . 0 0 "[ . 1 . 2]" 1
74 1 13 GLU HA 1 13 GLU HG2 . . 3.750 3.068 2.553 3.631 . 0 0 "[ . 1 . 2]" 1
75 1 13 GLU HA 1 13 GLU QG . . 3.230 2.449 2.180 3.155 . 0 0 "[ . 1 . 2]" 1
76 1 13 GLU HA 1 13 GLU HG3 . . 3.750 2.705 2.211 3.761 0.011 11 0 "[ . 1 . 2]" 1
77 1 13 GLU HB2 1 14 ILE H . . 5.230 2.985 2.368 3.820 . 0 0 "[ . 1 . 2]" 1
78 1 13 GLU HB3 1 14 ILE H . . 5.230 3.125 2.441 3.742 . 0 0 "[ . 1 . 2]" 1
79 1 14 ILE H 1 14 ILE HB . . 3.960 2.743 2.105 3.705 . 0 0 "[ . 1 . 2]" 1
80 1 14 ILE H 1 14 ILE MD . . 4.870 3.620 2.597 4.493 . 0 0 "[ . 1 . 2]" 1
81 1 14 ILE H 1 14 ILE QG . . 4.600 2.405 1.927 4.028 . 0 0 "[ . 1 . 2]" 1
82 1 14 ILE H 1 14 ILE MG . . 4.660 3.329 2.168 3.855 . 0 0 "[ . 1 . 2]" 1
83 1 14 ILE HA 1 25 SER H . . 5.500 4.904 3.993 5.506 0.006 4 0 "[ . 1 . 2]" 1
84 1 14 ILE HB 1 14 ILE MD . . 3.680 2.431 2.203 3.317 . 0 0 "[ . 1 . 2]" 1
85 1 14 ILE MD 1 25 SER H . . 5.500 3.540 1.871 5.506 0.006 7 0 "[ . 1 . 2]" 1
86 1 14 ILE QG 1 25 SER H . . 4.670 3.874 2.104 4.676 0.006 10 0 "[ . 1 . 2]" 1
87 1 14 ILE MG 1 15 LYS H . . 4.970 3.618 2.381 4.209 . 0 0 "[ . 1 . 2]" 1
88 1 14 ILE MG 1 25 SER H . . 4.420 3.010 1.715 4.449 0.029 1 0 "[ . 1 . 2]" 1
89 1 15 LYS H 1 15 LYS HB2 . . 3.860 2.481 2.232 2.734 . 0 0 "[ . 1 . 2]" 1
90 1 15 LYS H 1 15 LYS HB3 . . 3.860 2.755 2.255 3.579 . 0 0 "[ . 1 . 2]" 1
91 1 15 LYS H 1 15 LYS HG2 . . 5.250 4.337 2.953 4.665 . 0 0 "[ . 1 . 2]" 1
92 1 15 LYS H 1 15 LYS QG . . 4.570 3.783 2.607 4.086 . 0 0 "[ . 1 . 2]" 1
93 1 15 LYS H 1 15 LYS HG3 . . 5.250 4.267 2.646 4.670 . 0 0 "[ . 1 . 2]" 1
94 1 15 LYS H 1 16 GLU QB . . 5.340 4.491 4.035 5.076 . 0 0 "[ . 1 . 2]" 1
95 1 15 LYS HA 1 15 LYS QG . . 3.180 2.455 2.233 2.672 . 0 0 "[ . 1 . 2]" 1
96 1 15 LYS HA 1 18 GLY H . . 5.270 3.796 3.339 4.472 . 0 0 "[ . 1 . 2]" 1
97 1 16 GLU H 1 16 GLU HB2 . . 4.060 2.265 2.029 2.714 . 0 0 "[ . 1 . 2]" 1
98 1 16 GLU H 1 16 GLU QB . . 3.490 2.227 2.010 2.647 . 0 0 "[ . 1 . 2]" 1
99 1 16 GLU H 1 16 GLU HB3 . . 4.060 3.380 2.617 3.673 . 0 0 "[ . 1 . 2]" 1
100 1 16 GLU H 1 16 GLU HG2 . . 4.640 3.715 2.218 4.545 . 0 0 "[ . 1 . 2]" 1
101 1 16 GLU H 1 16 GLU QG . . 4.050 3.289 2.202 3.974 . 0 0 "[ . 1 . 2]" 1
102 1 16 GLU H 1 16 GLU HG3 . . 4.640 3.970 2.308 4.482 . 0 0 "[ . 1 . 2]" 1
103 1 16 GLU H 1 17 LEU QB . . 5.500 4.478 4.113 5.058 . 0 0 "[ . 1 . 2]" 1
104 1 16 GLU H 1 18 GLY H . . 4.370 4.029 3.785 4.373 0.003 7 0 "[ . 1 . 2]" 1
105 1 17 LEU HA 1 17 LEU QD . . 4.200 2.082 1.942 2.232 . 0 0 "[ . 1 . 2]" 1
106 1 19 GLU H 1 19 GLU HB2 . . 4.160 2.512 2.029 3.650 . 0 0 "[ . 1 . 2]" 1
107 1 19 GLU H 1 19 GLU QB . . 3.570 2.281 2.011 2.507 . 0 0 "[ . 1 . 2]" 1
108 1 19 GLU H 1 19 GLU HB3 . . 4.160 2.967 2.384 3.658 . 0 0 "[ . 1 . 2]" 1
109 1 19 GLU H 1 19 GLU HG2 . . 4.640 3.866 2.141 4.614 . 0 0 "[ . 1 . 2]" 1
110 1 19 GLU H 1 19 GLU QG . . 3.990 3.428 2.127 3.999 0.009 20 0 "[ . 1 . 2]" 1
111 1 19 GLU H 1 19 GLU HG3 . . 4.640 4.075 2.611 4.509 . 0 0 "[ . 1 . 2]" 1
112 1 19 GLU H 1 20 LEU QD . . 4.480 4.402 3.265 4.514 0.034 17 0 "[ . 1 . 2]" 1
113 1 19 GLU H 1 21 ARG H . . 5.200 4.125 3.660 4.424 . 0 0 "[ . 1 . 2]" 1
114 1 19 GLU HA 1 21 ARG H . . 4.000 3.637 3.186 4.004 0.004 17 0 "[ . 1 . 2]" 1
115 1 20 LEU H 1 20 LEU QB . . 3.530 2.391 2.000 2.517 . 0 0 "[ . 1 . 2]" 1
116 1 20 LEU H 1 20 LEU QD . . 4.620 2.994 2.234 3.162 . 0 0 "[ . 1 . 2]" 1
117 1 20 LEU HA 1 20 LEU QD . . 3.150 2.301 2.180 2.860 . 0 0 "[ . 1 . 2]" 1
118 1 20 LEU QB 1 20 LEU QD . . 1.570 1.803 1.786 1.818 0.248 17 0 "[ . 1 . 2]" 1
119 1 20 LEU HB2 1 20 LEU MD1 . . 3.520 2.087 2.020 2.178 . 0 0 "[ . 1 . 2]" 1
120 1 20 LEU HB2 1 20 LEU MD2 . . 3.520 3.053 2.356 3.210 . 0 0 "[ . 1 . 2]" 1
121 1 20 LEU HB3 1 20 LEU MD1 . . 3.520 2.449 2.137 3.156 . 0 0 "[ . 1 . 2]" 1
122 1 20 LEU HB3 1 20 LEU MD2 . . 3.520 2.189 2.021 2.358 . 0 0 "[ . 1 . 2]" 1
123 1 21 ARG H 1 21 ARG QG . . 3.960 2.743 2.081 3.967 0.007 13 0 "[ . 1 . 2]" 1
124 1 21 ARG HA 1 21 ARG QG . . 3.450 2.837 2.258 3.408 . 0 0 "[ . 1 . 2]" 1
125 1 22 LYS H 1 22 LYS QB . . 3.660 2.960 2.216 3.533 . 0 0 "[ . 1 . 2]" 1
126 1 22 LYS H 1 22 LYS QG . . 3.990 3.343 2.644 4.025 0.035 11 0 "[ . 1 . 2]" 1
127 1 22 LYS H 1 23 GLU H . . 3.600 2.794 1.964 3.601 0.001 15 0 "[ . 1 . 2]" 1
128 1 22 LYS QB 1 23 GLU H . . 4.390 2.805 1.748 3.901 . 0 0 "[ . 1 . 2]" 1
129 1 22 LYS QG 1 23 GLU H . . 5.340 4.143 2.529 4.901 . 0 0 "[ . 1 . 2]" 1
130 1 23 GLU HA 1 23 GLU HG2 . . 4.190 3.047 2.441 3.752 . 0 0 "[ . 1 . 2]" 1
131 1 23 GLU HA 1 23 GLU QG . . 3.540 2.511 2.216 3.067 . 0 0 "[ . 1 . 2]" 1
132 1 23 GLU HA 1 23 GLU HG3 . . 4.190 2.902 2.239 3.872 . 0 0 "[ . 1 . 2]" 1
133 1 23 GLU HA 1 24 PRO HD2 . . 3.200 2.436 2.204 2.745 . 0 0 "[ . 1 . 2]" 1
134 1 23 GLU HA 1 24 PRO QD . . 2.780 2.231 2.096 2.425 . 0 0 "[ . 1 . 2]" 1
135 1 23 GLU HA 1 24 PRO HD3 . . 3.200 2.662 2.297 3.173 . 0 0 "[ . 1 . 2]" 1
136 1 24 PRO HA 1 25 SER H . . 3.070 2.318 2.123 2.482 . 0 0 "[ . 1 . 2]" 1
137 1 24 PRO QB 1 25 SER H . . 3.340 2.799 2.359 3.349 0.009 13 0 "[ . 1 . 2]" 1
138 1 25 SER H 1 25 SER QB . . 3.670 2.663 2.234 3.427 . 0 0 "[ . 1 . 2]" 1
139 1 25 SER H 1 26 LEU H . . 4.710 3.914 2.278 4.654 . 0 0 "[ . 1 . 2]" 1
140 1 25 SER QB 1 26 LEU H . . 4.390 3.275 2.344 4.026 . 0 0 "[ . 1 . 2]" 1
141 1 26 LEU H 1 26 LEU QB . . 3.250 2.645 2.180 3.257 0.007 3 0 "[ . 1 . 2]" 1
142 1 26 LEU QB 1 26 LEU QD . . 1.570 1.793 1.770 1.814 0.244 16 0 "[ . 1 . 2]" 1
143 1 26 LEU HB2 1 26 LEU MD1 . . 3.520 2.103 1.990 2.254 . 0 0 "[ . 1 . 2]" 1
144 1 26 LEU HB2 1 26 LEU MD2 . . 3.520 2.816 2.236 3.195 . 0 0 "[ . 1 . 2]" 1
145 1 26 LEU HB3 1 26 LEU MD1 . . 3.520 2.717 2.281 3.183 . 0 0 "[ . 1 . 2]" 1
146 1 26 LEU HB3 1 26 LEU MD2 . . 3.520 2.121 1.993 2.263 . 0 0 "[ . 1 . 2]" 1
stop_
save_
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