NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
403650 |
1wo5   |
6327 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1wo5
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 147
_Distance_constraint_stats_list.Viol_count 241
_Distance_constraint_stats_list.Viol_total 246.015
_Distance_constraint_stats_list.Viol_max 0.187
_Distance_constraint_stats_list.Viol_rms 0.0219
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0042
_Distance_constraint_stats_list.Viol_average_violations_only 0.0510
_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 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
1 2 VAL 0.141 0.010 1 0 "[ . 1 . 2]"
1 3 ILE 0.000 0.000 . 0 "[ . 1 . 2]"
1 4 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 5 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 6 PHE 0.017 0.004 6 0 "[ . 1 . 2]"
1 7 LEU 0.007 0.007 1 0 "[ . 1 . 2]"
1 8 LYS 0.006 0.005 18 0 "[ . 1 . 2]"
1 10 CYS 0.016 0.007 1 0 "[ . 1 . 2]"
1 11 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 12 ALA 0.006 0.005 18 0 "[ . 1 . 2]"
1 13 ALA 0.256 0.040 1 0 "[ . 1 . 2]"
1 14 ALA 0.309 0.040 1 0 "[ . 1 . 2]"
1 15 ASN 0.006 0.005 14 0 "[ . 1 . 2]"
1 16 VAL 0.028 0.018 1 0 "[ . 1 . 2]"
1 17 ALA 0.169 0.015 15 0 "[ . 1 . 2]"
1 18 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 19 HIS 5.320 0.187 1 0 "[ . 1 . 2]"
1 20 MET 0.758 0.043 1 0 "[ . 1 . 2]"
1 21 THR 0.026 0.005 17 0 "[ . 1 . 2]"
1 22 HIS 7.008 0.187 1 0 "[ . 1 . 2]"
1 23 CYS 5.494 0.129 20 0 "[ . 1 . 2]"
1 24 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 25 LYS 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 ARG HA 1 1 ARG QG 0.000 . 3.900 2.304 2.106 2.619 . 0 0 "[ . 1 . 2]" 1
2 1 1 ARG QD 1 3 ILE MG 0.000 . 6.940 3.224 1.913 3.961 . 0 0 "[ . 1 . 2]" 1
3 1 2 VAL HB 1 19 HIS HD2 0.000 . 3.890 3.894 3.891 3.896 0.006 11 0 "[ . 1 . 2]" 1
4 1 2 VAL QG 1 3 ILE H 0.000 . 7.130 3.445 3.380 3.479 . 0 0 "[ . 1 . 2]" 1
5 1 2 VAL QG 1 3 ILE HA 0.000 . 8.090 3.519 3.428 3.606 . 0 0 "[ . 1 . 2]" 1
6 1 2 VAL QG 1 3 ILE MD 0.000 . 6.970 4.588 4.106 4.957 . 0 0 "[ . 1 . 2]" 1
7 1 2 VAL QG 1 10 CYS HA 0.000 . 5.450 4.971 4.116 5.457 0.007 1 0 "[ . 1 . 2]" 1
8 1 2 VAL QG 1 14 ALA H 0.000 . 6.570 3.547 2.993 4.098 . 0 0 "[ . 1 . 2]" 1
9 1 2 VAL QG 1 14 ALA HA 0.000 . 4.030 3.410 2.920 3.820 . 0 0 "[ . 1 . 2]" 1
10 1 2 VAL QG 1 15 ASN H 0.000 . 6.880 3.036 2.468 3.813 . 0 0 "[ . 1 . 2]" 1
11 1 2 VAL QG 1 16 VAL HA 0.000 . 6.000 2.575 2.031 3.243 . 0 0 "[ . 1 . 2]" 1
12 1 2 VAL QG 1 19 HIS H 0.000 . 7.530 3.993 3.789 5.078 . 0 0 "[ . 1 . 2]" 1
13 1 2 VAL QG 1 19 HIS QB 0.000 . 6.740 2.201 1.927 3.354 . 0 0 "[ . 1 . 2]" 1
14 1 2 VAL QG 1 19 HIS HD2 0.000 . 6.070 3.134 2.478 3.696 . 0 0 "[ . 1 . 2]" 1
15 1 2 VAL MG1 1 3 ILE MD 0.000 . 7.430 4.820 4.373 5.229 . 0 0 "[ . 1 . 2]" 1
16 1 2 VAL MG1 1 14 ALA HA 0.000 . 4.670 3.518 2.950 4.053 . 0 0 "[ . 1 . 2]" 1
17 1 2 VAL MG1 1 16 VAL HA 0.000 . 6.400 3.345 3.023 4.220 . 0 0 "[ . 1 . 2]" 1
18 1 2 VAL MG1 1 19 HIS HB2 0.000 . 8.570 5.085 4.413 6.275 . 0 0 "[ . 1 . 2]" 1
19 1 2 VAL MG1 1 19 HIS HB3 0.000 . 8.570 4.725 4.369 5.532 . 0 0 "[ . 1 . 2]" 1
20 1 2 VAL MG1 1 19 HIS HD2 0.000 . 6.530 5.150 4.954 5.298 . 0 0 "[ . 1 . 2]" 1
21 1 2 VAL MG2 1 3 ILE MD 0.000 . 7.430 5.770 4.978 6.279 . 0 0 "[ . 1 . 2]" 1
22 1 2 VAL MG2 1 14 ALA HA 0.000 . 4.670 4.673 4.670 4.680 0.010 1 0 "[ . 1 . 2]" 1
23 1 2 VAL MG2 1 16 VAL HA 0.000 . 6.400 2.721 2.052 3.380 . 0 0 "[ . 1 . 2]" 1
24 1 2 VAL MG2 1 19 HIS HB2 0.000 . 8.570 2.629 2.059 4.015 . 0 0 "[ . 1 . 2]" 1
25 1 2 VAL MG2 1 19 HIS HB3 0.000 . 8.570 2.424 2.162 3.665 . 0 0 "[ . 1 . 2]" 1
26 1 2 VAL MG2 1 19 HIS HD2 0.000 . 6.530 3.165 2.485 3.772 . 0 0 "[ . 1 . 2]" 1
27 1 3 ILE H 1 3 ILE HB 0.000 . 3.300 3.011 2.756 3.176 . 0 0 "[ . 1 . 2]" 1
28 1 3 ILE HA 1 3 ILE HB 0.000 . 2.550 2.466 2.447 2.479 . 0 0 "[ . 1 . 2]" 1
29 1 3 ILE MG 1 4 ALA H 0.000 . 5.160 2.849 2.045 3.613 . 0 0 "[ . 1 . 2]" 1
30 1 4 ALA HA 1 5 CYS H 0.000 . 3.520 3.375 2.923 3.496 . 0 0 "[ . 1 . 2]" 1
31 1 5 CYS H 1 5 CYS HB2 0.000 . 3.490 2.405 2.247 2.902 . 0 0 "[ . 1 . 2]" 1
32 1 5 CYS H 1 5 CYS HB3 0.000 . 3.490 2.784 2.695 2.851 . 0 0 "[ . 1 . 2]" 1
33 1 5 CYS HA 1 6 PHE H 0.000 . 2.710 2.323 2.141 2.401 . 0 0 "[ . 1 . 2]" 1
34 1 5 CYS HA 1 7 LEU H 0.000 . 4.320 4.134 3.692 4.286 . 0 0 "[ . 1 . 2]" 1
35 1 5 CYS QB 1 11 ALA H 0.000 . 5.330 3.374 3.094 4.018 . 0 0 "[ . 1 . 2]" 1
36 1 5 CYS QB 1 11 ALA MB 0.000 . 5.100 1.898 1.825 2.000 . 0 0 "[ . 1 . 2]" 1
37 1 5 CYS QB 1 19 HIS HE1 0.000 . 3.750 2.397 2.000 2.459 . 0 0 "[ . 1 . 2]" 1
38 1 5 CYS HB2 1 11 ALA H 0.000 . 6.000 4.648 4.436 5.013 . 0 0 "[ . 1 . 2]" 1
39 1 5 CYS HB2 1 11 ALA MB 0.000 . 5.450 3.265 2.911 3.455 . 0 0 "[ . 1 . 2]" 1
40 1 5 CYS HB2 1 19 HIS HE1 0.000 . 4.110 2.416 2.009 2.480 . 0 0 "[ . 1 . 2]" 1
41 1 5 CYS HB3 1 11 ALA H 0.000 . 6.000 3.469 3.158 4.230 . 0 0 "[ . 1 . 2]" 1
42 1 5 CYS HB3 1 11 ALA MB 0.000 . 5.450 1.910 1.844 2.019 . 0 0 "[ . 1 . 2]" 1
43 1 5 CYS HB3 1 19 HIS HE1 0.000 . 4.110 4.001 3.702 4.056 . 0 0 "[ . 1 . 2]" 1
44 1 6 PHE H 1 7 LEU H 0.000 . 3.270 2.601 1.996 2.929 . 0 0 "[ . 1 . 2]" 1
45 1 6 PHE QD 1 7 LEU QD 0.000 . 9.750 3.489 2.123 4.103 . 0 0 "[ . 1 . 2]" 1
46 1 6 PHE QD 1 7 LEU HG 0.000 . 7.620 3.556 2.264 4.176 . 0 0 "[ . 1 . 2]" 1
47 1 6 PHE QE 1 7 LEU MD1 0.000 . 8.650 3.892 2.731 4.509 . 0 0 "[ . 1 . 2]" 1
48 1 6 PHE QE 1 7 LEU MD2 0.000 . 8.650 3.752 2.127 4.552 . 0 0 "[ . 1 . 2]" 1
49 1 6 PHE QE 1 22 HIS HD2 0.000 . 7.620 7.545 6.757 7.624 0.004 6 0 "[ . 1 . 2]" 1
50 1 7 LEU H 1 7 LEU HB2 0.000 . 4.050 2.547 2.269 2.922 . 0 0 "[ . 1 . 2]" 1
51 1 7 LEU H 1 7 LEU QB 0.000 . 3.680 2.501 2.244 2.842 . 0 0 "[ . 1 . 2]" 1
52 1 7 LEU H 1 7 LEU HB3 0.000 . 4.050 3.673 3.545 3.886 . 0 0 "[ . 1 . 2]" 1
53 1 7 LEU H 1 7 LEU HG 0.000 . 3.550 3.310 2.595 3.557 0.007 1 0 "[ . 1 . 2]" 1
54 1 7 LEU QB 1 10 CYS QB 0.000 . 6.210 1.972 1.789 2.462 . 0 0 "[ . 1 . 2]" 1
55 1 7 LEU QB 1 11 ALA H 0.000 . 5.550 2.882 2.375 3.241 . 0 0 "[ . 1 . 2]" 1
56 1 7 LEU HB2 1 10 CYS H 0.000 . 4.480 3.424 2.551 4.351 . 0 0 "[ . 1 . 2]" 1
57 1 7 LEU HB2 1 10 CYS HB2 0.000 . 7.160 2.679 2.335 3.643 . 0 0 "[ . 1 . 2]" 1
58 1 7 LEU HB2 1 10 CYS HB3 0.000 . 7.160 2.135 1.962 2.546 . 0 0 "[ . 1 . 2]" 1
59 1 7 LEU HB3 1 10 CYS H 0.000 . 4.480 3.015 2.099 4.175 . 0 0 "[ . 1 . 2]" 1
60 1 7 LEU HB3 1 10 CYS HB2 0.000 . 7.160 2.896 2.215 4.458 . 0 0 "[ . 1 . 2]" 1
61 1 7 LEU HB3 1 10 CYS HB3 0.000 . 7.160 3.194 2.509 3.943 . 0 0 "[ . 1 . 2]" 1
62 1 7 LEU QD 1 10 CYS QB 0.000 . 8.890 2.349 1.990 2.662 . 0 0 "[ . 1 . 2]" 1
63 1 7 LEU QD 1 22 HIS HD2 0.000 . 7.690 4.473 4.004 4.919 . 0 0 "[ . 1 . 2]" 1
64 1 7 LEU QD 1 22 HIS HE1 0.000 . 6.670 3.408 2.830 6.082 . 0 0 "[ . 1 . 2]" 1
65 1 8 LYS H 1 8 LYS QG 0.000 . 5.070 3.032 2.011 3.989 . 0 0 "[ . 1 . 2]" 1
66 1 8 LYS HA 1 8 LYS QG 0.000 . 3.930 2.353 2.120 2.598 . 0 0 "[ . 1 . 2]" 1
67 1 8 LYS HA 1 12 ALA H 0.000 . 3.920 3.197 2.493 3.925 0.005 18 0 "[ . 1 . 2]" 1
68 1 8 LYS HA 1 12 ALA MB 0.000 . 4.760 2.844 1.924 3.876 . 0 0 "[ . 1 . 2]" 1
69 1 8 LYS QB 1 10 CYS H 0.000 . 5.850 4.399 4.111 4.697 . 0 0 "[ . 1 . 2]" 1
70 1 8 LYS QG 1 10 CYS H 0.000 . 6.220 5.444 4.817 5.742 . 0 0 "[ . 1 . 2]" 1
71 1 10 CYS H 1 10 CYS HB2 0.000 . 3.490 2.667 2.314 3.161 . 0 0 "[ . 1 . 2]" 1
72 1 10 CYS H 1 10 CYS HB3 0.000 . 3.490 2.895 2.515 3.279 . 0 0 "[ . 1 . 2]" 1
73 1 10 CYS H 1 11 ALA H 0.000 . 2.930 2.492 2.195 2.844 . 0 0 "[ . 1 . 2]" 1
74 1 10 CYS QB 1 11 ALA H 0.000 . 3.560 2.147 1.978 2.530 . 0 0 "[ . 1 . 2]" 1
75 1 10 CYS HB2 1 11 ALA H 0.000 . 3.860 3.407 3.256 3.843 . 0 0 "[ . 1 . 2]" 1
76 1 10 CYS HB3 1 11 ALA H 0.000 . 3.860 2.171 1.994 2.566 . 0 0 "[ . 1 . 2]" 1
77 1 11 ALA H 1 12 ALA H 0.000 . 3.210 2.642 2.467 2.832 . 0 0 "[ . 1 . 2]" 1
78 1 11 ALA HA 1 12 ALA H 0.000 . 3.640 3.546 3.485 3.570 . 0 0 "[ . 1 . 2]" 1
79 1 13 ALA HA 1 14 ALA H 0.000 . 3.270 3.283 3.273 3.310 0.040 1 0 "[ . 1 . 2]" 1
80 1 13 ALA MB 1 15 ASN H 0.000 . 5.480 2.930 2.790 3.123 . 0 0 "[ . 1 . 2]" 1
81 1 13 ALA MB 1 15 ASN HB2 0.000 . 6.190 2.940 2.391 3.390 . 0 0 "[ . 1 . 2]" 1
82 1 13 ALA MB 1 15 ASN QB 0.000 . 5.930 2.726 2.370 3.013 . 0 0 "[ . 1 . 2]" 1
83 1 13 ALA MB 1 15 ASN HB3 0.000 . 6.190 3.388 3.154 3.944 . 0 0 "[ . 1 . 2]" 1
84 1 14 ALA H 1 14 ALA HA 0.000 . 2.490 2.274 2.273 2.276 . 0 0 "[ . 1 . 2]" 1
85 1 14 ALA H 1 15 ASN H 0.000 . 3.860 2.705 2.677 2.760 . 0 0 "[ . 1 . 2]" 1
86 1 14 ALA HA 1 15 ASN H 0.000 . 3.420 2.921 2.846 2.960 . 0 0 "[ . 1 . 2]" 1
87 1 15 ASN H 1 15 ASN HB2 0.000 . 3.490 2.809 2.406 3.052 . 0 0 "[ . 1 . 2]" 1
88 1 15 ASN H 1 15 ASN HB3 0.000 . 3.490 3.222 3.014 3.495 0.005 14 0 "[ . 1 . 2]" 1
89 1 15 ASN HA 1 15 ASN HD22 0.000 . 5.500 3.833 3.280 4.465 . 0 0 "[ . 1 . 2]" 1
90 1 15 ASN HA 1 16 VAL H 0.000 . 2.860 2.175 2.140 2.366 . 0 0 "[ . 1 . 2]" 1
91 1 15 ASN HA 1 17 ALA H 0.000 . 4.970 4.080 3.705 4.617 . 0 0 "[ . 1 . 2]" 1
92 1 16 VAL H 1 16 VAL HB 0.000 . 3.080 2.638 2.593 2.719 . 0 0 "[ . 1 . 2]" 1
93 1 16 VAL H 1 17 ALA H 0.000 . 3.610 2.548 2.112 2.888 . 0 0 "[ . 1 . 2]" 1
94 1 16 VAL HA 1 19 HIS H 0.000 . 4.140 3.622 3.235 3.766 . 0 0 "[ . 1 . 2]" 1
95 1 16 VAL HA 1 19 HIS HB2 0.000 . 4.290 4.264 4.103 4.308 0.018 1 0 "[ . 1 . 2]" 1
96 1 16 VAL HA 1 19 HIS QB 0.000 . 4.000 2.777 2.673 2.903 . 0 0 "[ . 1 . 2]" 1
97 1 16 VAL HA 1 19 HIS HB3 0.000 . 4.290 2.814 2.699 2.952 . 0 0 "[ . 1 . 2]" 1
98 1 16 VAL HA 1 19 HIS HD2 0.000 . 5.500 3.626 2.235 4.029 . 0 0 "[ . 1 . 2]" 1
99 1 16 VAL HB 1 17 ALA H 0.000 . 2.960 2.370 2.028 2.766 . 0 0 "[ . 1 . 2]" 1
100 1 16 VAL QG 1 20 MET QG 0.000 . 7.660 3.876 2.049 5.150 . 0 0 "[ . 1 . 2]" 1
101 1 16 VAL MG1 1 17 ALA H 0.000 . 5.570 3.454 3.124 3.768 . 0 0 "[ . 1 . 2]" 1
102 1 16 VAL MG1 1 19 HIS HD2 0.000 . 6.530 3.328 2.435 3.933 . 0 0 "[ . 1 . 2]" 1
103 1 16 VAL MG2 1 17 ALA H 0.000 . 5.570 3.621 3.509 3.741 . 0 0 "[ . 1 . 2]" 1
104 1 16 VAL MG2 1 19 HIS HD2 0.000 . 6.530 5.060 4.041 5.560 . 0 0 "[ . 1 . 2]" 1
105 1 17 ALA H 1 17 ALA HA 0.000 . 2.930 2.806 2.772 2.822 . 0 0 "[ . 1 . 2]" 1
106 1 17 ALA H 1 18 ALA H 0.000 . 3.050 2.728 2.665 2.774 . 0 0 "[ . 1 . 2]" 1
107 1 17 ALA HA 1 20 MET H 0.000 . 3.700 3.708 3.700 3.715 0.015 15 0 "[ . 1 . 2]" 1
108 1 19 HIS H 1 19 HIS HB2 0.000 . 3.520 3.029 3.000 3.357 . 0 0 "[ . 1 . 2]" 1
109 1 19 HIS H 1 19 HIS QB 0.000 . 3.280 2.132 2.083 2.141 . 0 0 "[ . 1 . 2]" 1
110 1 19 HIS H 1 19 HIS HB3 0.000 . 3.520 2.180 2.104 2.193 . 0 0 "[ . 1 . 2]" 1
111 1 19 HIS H 1 20 MET H 0.000 . 2.960 2.716 2.464 2.760 . 0 0 "[ . 1 . 2]" 1
112 1 19 HIS QB 1 20 MET H 0.000 . 3.910 2.498 2.423 3.207 . 0 0 "[ . 1 . 2]" 1
113 1 19 HIS HB2 1 20 MET H 0.000 . 4.170 3.847 3.800 4.213 0.043 1 0 "[ . 1 . 2]" 1
114 1 19 HIS HB3 1 20 MET H 0.000 . 4.170 2.532 2.451 3.325 . 0 0 "[ . 1 . 2]" 1
115 1 19 HIS HD2 1 20 MET H 0.000 . 5.220 2.712 2.428 2.781 . 0 0 "[ . 1 . 2]" 1
116 1 19 HIS HD2 1 20 MET HA 0.000 . 4.510 3.417 3.240 3.465 . 0 0 "[ . 1 . 2]" 1
117 1 19 HIS HD2 1 20 MET QB 0.000 . 6.880 3.444 3.116 4.060 . 0 0 "[ . 1 . 2]" 1
118 1 19 HIS HD2 1 20 MET QG 0.000 . 6.190 3.738 2.069 4.889 . 0 0 "[ . 1 . 2]" 1
119 1 19 HIS HD2 1 23 CYS HB2 0.000 . 4.510 4.240 4.232 4.307 . 0 0 "[ . 1 . 2]" 1
120 1 19 HIS HD2 1 23 CYS HB3 0.000 . 4.510 4.590 4.587 4.606 0.096 1 0 "[ . 1 . 2]" 1
121 1 19 HIS HE1 1 22 HIS HD2 0.000 . 4.200 4.379 4.376 4.387 0.187 1 0 "[ . 1 . 2]" 1
122 1 19 HIS HE1 1 23 CYS HB2 0.000 . 5.660 2.859 2.826 2.865 . 0 0 "[ . 1 . 2]" 1
123 1 19 HIS HE1 1 23 CYS QB 0.000 . 5.040 2.150 2.106 2.156 . 0 0 "[ . 1 . 2]" 1
124 1 19 HIS HE1 1 23 CYS HB3 0.000 . 5.660 2.223 2.173 2.230 . 0 0 "[ . 1 . 2]" 1
125 1 20 MET H 1 20 MET QG 0.000 . 4.490 3.450 2.288 4.028 . 0 0 "[ . 1 . 2]" 1
126 1 20 MET H 1 21 THR H 0.000 . 3.390 2.947 2.869 2.963 . 0 0 "[ . 1 . 2]" 1
127 1 20 MET HA 1 23 CYS H 0.000 . 3.270 2.978 2.943 3.229 . 0 0 "[ . 1 . 2]" 1
128 1 20 MET HA 1 23 CYS HB2 0.000 . 3.550 3.070 3.059 3.127 . 0 0 "[ . 1 . 2]" 1
129 1 20 MET HA 1 23 CYS HB3 0.000 . 3.550 3.572 3.437 3.581 0.031 8 0 "[ . 1 . 2]" 1
130 1 21 THR H 1 21 THR HB 0.000 . 3.330 2.469 2.455 2.489 . 0 0 "[ . 1 . 2]" 1
131 1 21 THR H 1 21 THR MG 0.000 . 4.110 2.375 2.198 2.423 . 0 0 "[ . 1 . 2]" 1
132 1 21 THR H 1 22 HIS H 0.000 . 3.050 2.709 2.693 2.808 . 0 0 "[ . 1 . 2]" 1
133 1 21 THR HA 1 21 THR HB 0.000 . 2.650 2.471 2.462 2.479 . 0 0 "[ . 1 . 2]" 1
134 1 21 THR HA 1 21 THR MG 0.000 . 3.610 3.217 3.215 3.225 . 0 0 "[ . 1 . 2]" 1
135 1 21 THR HB 1 22 HIS H 0.000 . 4.070 4.057 3.799 4.075 0.005 17 0 "[ . 1 . 2]" 1
136 1 22 HIS H 1 22 HIS HA 0.000 . 2.800 2.926 2.917 2.928 0.128 15 0 "[ . 1 . 2]" 1
137 1 22 HIS H 1 22 HIS HD2 0.000 . 5.500 3.539 3.027 3.576 . 0 0 "[ . 1 . 2]" 1
138 1 22 HIS H 1 23 CYS H 0.000 . 2.550 2.133 2.095 2.511 . 0 0 "[ . 1 . 2]" 1
139 1 22 HIS HA 1 23 CYS H 0.000 . 3.170 3.211 3.127 3.217 0.047 8 0 "[ . 1 . 2]" 1
140 1 22 HIS HD2 1 23 CYS H 0.000 . 4.660 3.505 3.292 3.522 . 0 0 "[ . 1 . 2]" 1
141 1 22 HIS HD2 1 23 CYS HB2 0.000 . 4.920 2.554 2.306 2.573 . 0 0 "[ . 1 . 2]" 1
142 1 22 HIS HD2 1 23 CYS QB 0.000 . 4.700 2.524 2.290 2.542 . 0 0 "[ . 1 . 2]" 1
143 1 22 HIS HD2 1 23 CYS HB3 0.000 . 4.920 3.954 3.911 3.960 . 0 0 "[ . 1 . 2]" 1
144 1 23 CYS H 1 23 CYS HB2 0.000 . 3.460 2.583 2.579 2.626 . 0 0 "[ . 1 . 2]" 1
145 1 23 CYS H 1 23 CYS HB3 0.000 . 3.460 3.585 3.567 3.589 0.129 20 0 "[ . 1 . 2]" 1
146 1 24 ALA HA 1 25 LYS H 0.000 . 3.140 2.480 2.230 2.720 . 0 0 "[ . 1 . 2]" 1
147 1 25 LYS H 1 25 LYS QD 0.000 . 5.320 4.330 4.091 4.695 . 0 0 "[ . 1 . 2]" 1
stop_
save_
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