NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
392988 |
1qdp   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1qdp
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 252
_Distance_constraint_stats_list.Viol_count 546
_Distance_constraint_stats_list.Viol_total 509.939
_Distance_constraint_stats_list.Viol_max 0.198
_Distance_constraint_stats_list.Viol_rms 0.0189
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0051
_Distance_constraint_stats_list.Viol_average_violations_only 0.0467
_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 CYS 2.019 0.135 15 0 "[ . 1 . 2]"
1 2 ALA 0.251 0.049 20 0 "[ . 1 . 2]"
1 3 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 4 LYS 1.609 0.102 9 0 "[ . 1 . 2]"
1 5 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
1 6 ASN 2.374 0.157 20 0 "[ . 1 . 2]"
1 7 TRP 4.727 0.157 20 0 "[ . 1 . 2]"
1 8 CYS 1.283 0.117 11 0 "[ . 1 . 2]"
1 9 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 10 LYS 3.896 0.147 17 0 "[ . 1 . 2]"
1 11 ASN 1.144 0.124 3 0 "[ . 1 . 2]"
1 12 GLU 2.516 0.142 14 0 "[ . 1 . 2]"
1 13 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
1 14 CYS 1.435 0.098 5 0 "[ . 1 . 2]"
1 15 CYS 1.311 0.098 5 0 "[ . 1 . 2]"
1 16 CYS 3.136 0.135 15 0 "[ . 1 . 2]"
1 17 PRO 0.219 0.039 20 0 "[ . 1 . 2]"
1 18 MET 1.572 0.117 12 0 "[ . 1 . 2]"
1 19 LYS 2.429 0.198 10 0 "[ . 1 . 2]"
1 20 CYS 3.421 0.147 17 0 "[ . 1 . 2]"
1 21 ILE 0.146 0.064 3 0 "[ . 1 . 2]"
1 22 TYR 0.000 0.000 . 0 "[ . 1 . 2]"
1 23 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 24 TRP 1.060 0.091 14 0 "[ . 1 . 2]"
1 25 TYR 0.409 0.060 18 0 "[ . 1 . 2]"
1 26 ASN 0.000 0.000 . 0 "[ . 1 . 2]"
1 27 GLN 0.000 0.000 . 0 "[ . 1 . 2]"
1 28 GLN 0.000 0.000 . 0 "[ . 1 . 2]"
1 29 GLY 1.220 0.130 17 0 "[ . 1 . 2]"
1 30 SER 1.810 0.117 11 0 "[ . 1 . 2]"
1 31 CYS 0.903 0.068 3 0 "[ . 1 . 2]"
1 32 GLN 3.466 0.117 12 0 "[ . 1 . 2]"
1 33 THR 2.195 0.198 10 0 "[ . 1 . 2]"
1 34 THR 2.227 0.109 1 0 "[ . 1 . 2]"
1 35 ILE 0.148 0.046 1 0 "[ . 1 . 2]"
1 36 THR 1.087 0.109 1 0 "[ . 1 . 2]"
1 37 GLY 0.727 0.079 11 0 "[ . 1 . 2]"
1 38 LEU 0.054 0.033 6 0 "[ . 1 . 2]"
1 39 PHE 0.000 0.000 . 0 "[ . 1 . 2]"
1 40 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 41 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 42 CYS 1.189 0.058 20 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 CYS CB 1 15 CYS SG 3.000 3.000 3.100 3.040 2.974 3.094 0.026 11 0 "[ . 1 . 2]" 1
2 1 1 CYS HA 1 2 ALA H 0.000 . 4.250 2.269 2.157 2.476 . 0 0 "[ . 1 . 2]" 1
3 1 1 CYS HA 1 16 CYS H 0.000 . 3.960 4.046 3.988 4.095 0.135 15 0 "[ . 1 . 2]" 1
4 1 1 CYS QB 1 14 CYS HA 0.000 . 5.590 5.018 4.799 5.108 . 0 0 "[ . 1 . 2]" 1
5 1 1 CYS QB 1 15 CYS H 0.000 . 5.170 4.619 4.182 4.713 . 0 0 "[ . 1 . 2]" 1
6 1 1 CYS HB2 1 2 ALA H 0.000 . 5.140 4.295 3.766 4.584 . 0 0 "[ . 1 . 2]" 1
7 1 1 CYS HB3 1 2 ALA H 0.000 . 5.140 4.319 3.477 4.629 . 0 0 "[ . 1 . 2]" 1
8 1 1 CYS SG 1 15 CYS CB 3.000 3.000 3.100 2.988 2.963 3.014 0.037 15 0 "[ . 1 . 2]" 1
9 1 1 CYS SG 1 15 CYS SG 2.000 . 2.100 2.021 2.018 2.025 . 0 0 "[ . 1 . 2]" 1
10 1 2 ALA H 1 14 CYS H 0.000 . 4.450 4.344 3.730 4.499 0.049 20 0 "[ . 1 . 2]" 1
11 1 2 ALA H 1 14 CYS HA 0.000 . 2.840 1.916 1.731 2.266 . 0 0 "[ . 1 . 2]" 1
12 1 2 ALA H 1 15 CYS H 0.000 . 3.130 2.017 1.858 2.263 . 0 0 "[ . 1 . 2]" 1
13 1 2 ALA H 1 15 CYS HB2 0.000 . 4.350 2.400 1.925 3.028 . 0 0 "[ . 1 . 2]" 1
14 1 2 ALA H 1 15 CYS QB 0.000 . 4.200 2.375 1.915 2.976 . 0 0 "[ . 1 . 2]" 1
15 1 2 ALA H 1 15 CYS HB3 0.000 . 4.350 3.817 3.389 4.390 0.040 3 0 "[ . 1 . 2]" 1
16 1 2 ALA H 1 18 MET ME 0.000 . 6.290 4.162 3.870 4.487 . 0 0 "[ . 1 . 2]" 1
17 1 2 ALA HA 1 3 LYS H 0.000 . 4.080 2.545 2.379 2.824 . 0 0 "[ . 1 . 2]" 1
18 1 2 ALA MB 1 6 ASN QB 0.000 . 5.520 3.514 2.839 3.926 . 0 0 "[ . 1 . 2]" 1
19 1 2 ALA MB 1 14 CYS HA 0.000 . 4.660 2.229 1.900 2.711 . 0 0 "[ . 1 . 2]" 1
20 1 3 LYS H 1 4 LYS H 0.000 . 5.120 3.635 2.424 4.531 . 0 0 "[ . 1 . 2]" 1
21 1 3 LYS H 1 6 ASN QB 0.000 . 4.590 3.852 3.366 4.210 . 0 0 "[ . 1 . 2]" 1
22 1 3 LYS H 1 18 MET ME 0.000 . 5.960 4.797 4.526 4.972 . 0 0 "[ . 1 . 2]" 1
23 1 4 LYS H 1 18 MET ME 0.000 . 4.770 3.013 2.428 3.436 . 0 0 "[ . 1 . 2]" 1
24 1 4 LYS HA 1 6 ASN H 0.000 . 4.020 3.943 3.587 4.072 0.052 3 0 "[ . 1 . 2]" 1
25 1 4 LYS HA 1 18 MET ME 0.000 . 5.140 4.173 4.055 4.321 . 0 0 "[ . 1 . 2]" 1
26 1 4 LYS HA 1 31 CYS H 0.000 . 3.700 3.638 3.287 3.751 0.051 18 0 "[ . 1 . 2]" 1
27 1 4 LYS HA 1 31 CYS HB2 0.000 . 3.660 3.135 2.122 3.728 0.068 3 0 "[ . 1 . 2]" 1
28 1 4 LYS HA 1 31 CYS HB3 0.000 . 3.660 2.617 2.103 3.593 . 0 0 "[ . 1 . 2]" 1
29 1 4 LYS HA 1 32 GLN HA 0.000 . 4.440 4.446 4.192 4.542 0.102 9 0 "[ . 1 . 2]" 1
30 1 5 ARG H 1 30 SER QB 0.000 . 5.850 4.468 3.264 5.268 . 0 0 "[ . 1 . 2]" 1
31 1 6 ASN HA 1 7 TRP QB 0.000 . 5.460 4.152 3.881 4.464 . 0 0 "[ . 1 . 2]" 1
32 1 6 ASN HA 1 7 TRP HD1 0.000 . 5.530 5.636 5.535 5.687 0.157 20 0 "[ . 1 . 2]" 1
33 1 6 ASN HA 1 7 TRP HE3 0.000 . 5.950 4.991 4.550 5.627 . 0 0 "[ . 1 . 2]" 1
34 1 7 TRP H 1 7 TRP HD1 0.000 . 5.370 3.542 3.258 4.303 . 0 0 "[ . 1 . 2]" 1
35 1 7 TRP H 1 7 TRP HE1 0.000 . 5.730 4.935 4.584 5.699 . 0 0 "[ . 1 . 2]" 1
36 1 7 TRP H 1 7 TRP HE3 0.000 . 4.170 4.088 3.416 4.225 0.055 19 0 "[ . 1 . 2]" 1
37 1 7 TRP HA 1 7 TRP HE3 0.000 . 5.250 4.812 4.585 4.985 . 0 0 "[ . 1 . 2]" 1
38 1 7 TRP HA 1 30 SER HA 0.000 . 3.670 2.606 2.110 3.240 . 0 0 "[ . 1 . 2]" 1
39 1 7 TRP HA 1 30 SER QB 0.000 . 4.850 4.118 3.902 4.318 . 0 0 "[ . 1 . 2]" 1
40 1 7 TRP QB 1 22 TYR QE 0.000 . 7.830 6.028 5.062 6.350 . 0 0 "[ . 1 . 2]" 1
41 1 7 TRP QB 1 30 SER HA 0.000 . 5.040 1.734 1.649 1.816 . 0 0 "[ . 1 . 2]" 1
42 1 7 TRP HD1 1 30 SER HA 0.000 . 4.810 4.854 4.693 4.905 0.095 12 0 "[ . 1 . 2]" 1
43 1 7 TRP HE1 1 29 GLY H 0.000 . 4.170 4.219 4.041 4.300 0.130 17 0 "[ . 1 . 2]" 1
44 1 7 TRP HE3 1 28 GLN QB 0.000 . 5.750 4.033 3.482 4.852 . 0 0 "[ . 1 . 2]" 1
45 1 7 TRP HE3 1 30 SER HA 0.000 . 4.160 3.717 2.857 4.163 0.003 16 0 "[ . 1 . 2]" 1
46 1 7 TRP HE3 1 30 SER QB 0.000 . 5.100 2.973 1.953 3.350 . 0 0 "[ . 1 . 2]" 1
47 1 7 TRP HZ2 1 9 GLY QA 0.000 . 5.580 4.955 4.820 5.079 . 0 0 "[ . 1 . 2]" 1
48 1 7 TRP HZ3 1 30 SER QB 0.000 . 5.960 4.755 3.680 5.088 . 0 0 "[ . 1 . 2]" 1
49 1 8 CYS CB 1 20 CYS SG 3.000 3.000 3.100 3.077 2.996 3.122 0.022 11 0 "[ . 1 . 2]" 1
50 1 8 CYS H 1 30 SER HA 0.000 . 3.050 3.055 2.855 3.167 0.117 11 0 "[ . 1 . 2]" 1
51 1 8 CYS H 1 30 SER QB 0.000 . 5.360 4.836 4.667 4.883 . 0 0 "[ . 1 . 2]" 1
52 1 8 CYS SG 1 20 CYS CB 3.000 3.000 3.100 2.979 2.930 3.052 0.070 17 0 "[ . 1 . 2]" 1
53 1 8 CYS SG 1 20 CYS SG 2.000 . 2.100 2.022 2.019 2.025 . 0 0 "[ . 1 . 2]" 1
54 1 9 GLY H 1 10 LYS H 0.000 . 4.380 3.282 2.771 3.847 . 0 0 "[ . 1 . 2]" 1
55 1 9 GLY QA 1 10 LYS H 0.000 . 5.390 2.458 2.342 2.581 . 0 0 "[ . 1 . 2]" 1
56 1 9 GLY QA 1 22 TYR QE 0.000 . 6.350 4.151 3.740 4.625 . 0 0 "[ . 1 . 2]" 1
57 1 9 GLY HA2 1 22 TYR QE 0.000 . 6.710 4.351 3.880 4.897 . 0 0 "[ . 1 . 2]" 1
58 1 9 GLY HA3 1 22 TYR QE 0.000 . 6.710 5.253 4.896 5.683 . 0 0 "[ . 1 . 2]" 1
59 1 10 LYS H 1 12 GLU H 0.000 . 3.810 3.638 3.273 3.932 0.122 3 0 "[ . 1 . 2]" 1
60 1 10 LYS HA 1 10 LYS HD2 0.000 . 5.600 5.153 3.911 5.591 . 0 0 "[ . 1 . 2]" 1
61 1 10 LYS HA 1 10 LYS HD3 0.000 . 5.600 4.857 4.342 5.252 . 0 0 "[ . 1 . 2]" 1
62 1 10 LYS HA 1 11 ASN H 0.000 . 4.190 2.429 2.119 2.854 . 0 0 "[ . 1 . 2]" 1
63 1 10 LYS HA 1 12 GLU H 0.000 . 4.260 4.218 3.907 4.340 0.080 18 0 "[ . 1 . 2]" 1
64 1 10 LYS HA 1 20 CYS H 0.000 . 4.270 4.339 4.272 4.417 0.147 17 0 "[ . 1 . 2]" 1
65 1 10 LYS HA 1 20 CYS HB2 0.000 . 4.010 2.994 2.414 3.253 . 0 0 "[ . 1 . 2]" 1
66 1 10 LYS HA 1 20 CYS QB 0.000 . 3.790 2.294 2.010 2.809 . 0 0 "[ . 1 . 2]" 1
67 1 10 LYS HA 1 20 CYS HB3 0.000 . 4.010 2.437 2.038 3.374 . 0 0 "[ . 1 . 2]" 1
68 1 10 LYS HA 1 22 TYR QE 0.000 . 5.800 3.569 3.026 3.951 . 0 0 "[ . 1 . 2]" 1
69 1 10 LYS QB 1 11 ASN H 0.000 . 5.800 2.836 1.934 3.972 . 0 0 "[ . 1 . 2]" 1
70 1 10 LYS QB 1 22 TYR QE 0.000 . 8.000 4.273 3.760 4.866 . 0 0 "[ . 1 . 2]" 1
71 1 10 LYS QD 1 11 ASN H 0.000 . 6.590 4.279 3.223 5.045 . 0 0 "[ . 1 . 2]" 1
72 1 10 LYS HD2 1 12 GLU H 0.000 . 4.020 3.743 3.265 4.064 0.044 8 0 "[ . 1 . 2]" 1
73 1 10 LYS HD3 1 12 GLU H 0.000 . 4.020 4.025 3.756 4.162 0.142 14 0 "[ . 1 . 2]" 1
74 1 10 LYS QG 1 11 ASN H 0.000 . 6.570 3.067 2.098 3.960 . 0 0 "[ . 1 . 2]" 1
75 1 10 LYS QG 1 12 GLU H 0.000 . 3.500 2.063 1.725 2.210 . 0 0 "[ . 1 . 2]" 1
76 1 10 LYS HG2 1 12 GLU H 0.000 . 3.670 3.062 2.050 3.730 0.060 10 0 "[ . 1 . 2]" 1
77 1 10 LYS HG3 1 12 GLU H 0.000 . 3.670 2.638 1.747 3.743 0.073 8 0 "[ . 1 . 2]" 1
78 1 11 ASN H 1 20 CYS QB 0.000 . 4.870 2.749 1.997 3.449 . 0 0 "[ . 1 . 2]" 1
79 1 11 ASN HA 1 20 CYS H 0.000 . 2.740 2.625 2.155 2.801 0.061 20 0 "[ . 1 . 2]" 1
80 1 11 ASN HA 1 20 CYS HB2 0.000 . 3.860 2.399 2.207 2.773 . 0 0 "[ . 1 . 2]" 1
81 1 11 ASN HA 1 20 CYS QB 0.000 . 3.450 2.376 2.194 2.724 . 0 0 "[ . 1 . 2]" 1
82 1 11 ASN HA 1 20 CYS HB3 0.000 . 3.860 3.902 3.814 3.984 0.124 3 0 "[ . 1 . 2]" 1
83 1 11 ASN HB2 1 12 GLU H 0.000 . 5.040 4.182 3.113 4.768 . 0 0 "[ . 1 . 2]" 1
84 1 11 ASN HB3 1 12 GLU H 0.000 . 5.040 3.812 2.540 4.737 . 0 0 "[ . 1 . 2]" 1
85 1 11 ASN QD 1 12 GLU H 0.000 . 7.030 4.318 3.283 5.335 . 0 0 "[ . 1 . 2]" 1
86 1 12 GLU H 1 12 GLU HG2 0.000 . 5.150 4.227 2.738 4.844 . 0 0 "[ . 1 . 2]" 1
87 1 12 GLU H 1 12 GLU HG3 0.000 . 5.150 3.628 1.983 4.583 . 0 0 "[ . 1 . 2]" 1
88 1 12 GLU H 1 13 ASP H 0.000 . 4.560 3.272 2.387 4.509 . 0 0 "[ . 1 . 2]" 1
89 1 12 GLU HA 1 13 ASP H 0.000 . 4.410 3.576 3.357 3.668 . 0 0 "[ . 1 . 2]" 1
90 1 12 GLU HB2 1 13 ASP H 0.000 . 5.180 2.995 1.970 3.838 . 0 0 "[ . 1 . 2]" 1
91 1 12 GLU HB3 1 13 ASP H 0.000 . 5.180 2.534 1.851 3.360 . 0 0 "[ . 1 . 2]" 1
92 1 12 GLU HG2 1 13 ASP H 0.000 . 5.880 4.202 2.305 5.047 . 0 0 "[ . 1 . 2]" 1
93 1 12 GLU HG3 1 13 ASP H 0.000 . 5.880 4.474 3.600 5.027 . 0 0 "[ . 1 . 2]" 1
94 1 14 CYS CB 1 31 CYS SG 3.000 3.000 3.100 3.023 2.970 3.116 0.030 4 0 "[ . 1 . 2]" 1
95 1 14 CYS H 1 15 CYS H 0.000 . 4.930 4.472 4.265 4.649 . 0 0 "[ . 1 . 2]" 1
96 1 14 CYS HA 1 15 CYS H 0.000 . 4.190 2.337 2.196 2.439 . 0 0 "[ . 1 . 2]" 1
97 1 14 CYS HA 1 15 CYS HB2 0.000 . 5.020 4.009 3.857 4.130 . 0 0 "[ . 1 . 2]" 1
98 1 14 CYS HA 1 15 CYS QB 0.000 . 4.580 3.865 3.750 3.958 . 0 0 "[ . 1 . 2]" 1
99 1 14 CYS HA 1 15 CYS HB3 0.000 . 5.020 5.069 5.028 5.118 0.098 5 0 "[ . 1 . 2]" 1
100 1 14 CYS HA 1 18 MET ME 0.000 . 5.160 4.162 3.902 4.334 . 0 0 "[ . 1 . 2]" 1
101 1 14 CYS SG 1 31 CYS CB 3.000 3.000 3.100 3.038 2.968 3.118 0.032 5 0 "[ . 1 . 2]" 1
102 1 14 CYS SG 1 31 CYS SG 2.000 . 2.100 2.022 2.018 2.027 . 0 0 "[ . 1 . 2]" 1
103 1 15 CYS H 1 18 MET QB 0.000 . 4.830 3.602 3.183 4.118 . 0 0 "[ . 1 . 2]" 1
104 1 15 CYS H 1 18 MET ME 0.000 . 4.650 2.701 2.517 2.944 . 0 0 "[ . 1 . 2]" 1
105 1 15 CYS HA 1 16 CYS H 0.000 . 4.080 2.125 1.977 2.195 . 0 0 "[ . 1 . 2]" 1
106 1 15 CYS QB 1 16 CYS H 0.000 . 5.760 3.865 3.693 3.926 . 0 0 "[ . 1 . 2]" 1
107 1 15 CYS HB2 1 18 MET ME 0.000 . 4.630 3.813 3.565 3.948 . 0 0 "[ . 1 . 2]" 1
108 1 15 CYS HB3 1 18 MET ME 0.000 . 4.630 3.164 2.758 3.722 . 0 0 "[ . 1 . 2]" 1
109 1 16 CYS CB 1 42 CYS SG 3.000 3.000 3.100 2.976 2.945 3.057 0.055 2 0 "[ . 1 . 2]" 1
110 1 16 CYS H 1 17 PRO HA 0.000 . 4.530 4.506 4.358 4.569 0.039 20 0 "[ . 1 . 2]" 1
111 1 16 CYS H 1 18 MET ME 0.000 . 5.620 4.501 4.106 4.693 . 0 0 "[ . 1 . 2]" 1
112 1 16 CYS H 1 42 CYS QB 0.000 . 5.050 4.592 4.465 4.673 . 0 0 "[ . 1 . 2]" 1
113 1 16 CYS HA 1 17 PRO HB2 0.000 . 4.540 4.471 4.350 4.549 0.009 16 0 "[ . 1 . 2]" 1
114 1 16 CYS HA 1 17 PRO QB 0.000 . 4.180 3.851 3.771 3.889 . 0 0 "[ . 1 . 2]" 1
115 1 16 CYS HA 1 17 PRO HB3 0.000 . 4.540 4.208 4.026 4.313 . 0 0 "[ . 1 . 2]" 1
116 1 16 CYS HA 1 17 PRO QD 0.000 . 4.690 3.915 3.727 4.030 . 0 0 "[ . 1 . 2]" 1
117 1 16 CYS HA 1 17 PRO HG2 0.000 . 5.640 4.942 4.634 5.332 . 0 0 "[ . 1 . 2]" 1
118 1 16 CYS HA 1 17 PRO HG3 0.000 . 5.640 5.533 5.457 5.588 . 0 0 "[ . 1 . 2]" 1
119 1 16 CYS HA 1 18 MET H 0.000 . 2.800 2.030 1.613 2.784 . 0 0 "[ . 1 . 2]" 1
120 1 16 CYS HA 1 18 MET QB 0.000 . 4.840 2.945 2.603 3.668 . 0 0 "[ . 1 . 2]" 1
121 1 16 CYS HA 1 42 CYS QB 0.000 . 4.910 4.265 4.051 4.421 . 0 0 "[ . 1 . 2]" 1
122 1 16 CYS QB 1 42 CYS H 0.000 . 5.360 4.484 4.120 4.811 . 0 0 "[ . 1 . 2]" 1
123 1 16 CYS SG 1 42 CYS CB 3.000 3.000 3.100 2.972 2.942 3.043 0.058 20 0 "[ . 1 . 2]" 1
124 1 16 CYS SG 1 42 CYS SG 2.000 . 2.100 2.020 2.015 2.024 . 0 0 "[ . 1 . 2]" 1
125 1 17 PRO HA 1 18 MET H 0.000 . 4.450 2.116 2.034 2.235 . 0 0 "[ . 1 . 2]" 1
126 1 17 PRO HA 1 18 MET QB 0.000 . 4.810 4.041 3.879 4.222 . 0 0 "[ . 1 . 2]" 1
127 1 17 PRO HA 1 18 MET ME 0.000 . 6.170 4.993 4.786 5.093 . 0 0 "[ . 1 . 2]" 1
128 1 17 PRO HA 1 40 LYS QG 0.000 . 5.400 3.775 2.301 4.894 . 0 0 "[ . 1 . 2]" 1
129 1 17 PRO QB 1 33 THR MG 0.000 . 7.040 3.738 3.377 4.159 . 0 0 "[ . 1 . 2]" 1
130 1 17 PRO QB 1 37 GLY QA 0.000 . 4.660 2.886 2.119 3.435 . 0 0 "[ . 1 . 2]" 1
131 1 17 PRO QB 1 40 LYS H 0.000 . 5.180 3.908 2.875 4.712 . 0 0 "[ . 1 . 2]" 1
132 1 17 PRO QD 1 18 MET H 0.000 . 6.020 4.518 3.989 4.913 . 0 0 "[ . 1 . 2]" 1
133 1 17 PRO QD 1 18 MET ME 0.000 . 5.970 4.062 3.776 4.365 . 0 0 "[ . 1 . 2]" 1
134 1 17 PRO HD2 1 33 THR MG 0.000 . 5.840 3.174 2.698 3.658 . 0 0 "[ . 1 . 2]" 1
135 1 17 PRO HD3 1 33 THR MG 0.000 . 5.840 4.436 4.008 4.914 . 0 0 "[ . 1 . 2]" 1
136 1 17 PRO QG 1 18 MET H 0.000 . 6.670 4.447 4.097 4.621 . 0 0 "[ . 1 . 2]" 1
137 1 17 PRO QG 1 33 THR MG 0.000 . 6.420 2.377 1.858 3.007 . 0 0 "[ . 1 . 2]" 1
138 1 18 MET H 1 33 THR MG 0.000 . 5.440 4.460 4.120 4.664 . 0 0 "[ . 1 . 2]" 1
139 1 18 MET HA 1 19 LYS H 0.000 . 4.130 2.158 2.041 2.322 . 0 0 "[ . 1 . 2]" 1
140 1 18 MET HA 1 32 GLN H 0.000 . 4.170 4.249 4.186 4.287 0.117 12 0 "[ . 1 . 2]" 1
141 1 18 MET ME 1 32 GLN H 0.000 . 5.900 4.665 4.077 5.015 . 0 0 "[ . 1 . 2]" 1
142 1 18 MET ME 1 33 THR HA 0.000 . 5.320 4.501 4.301 4.616 . 0 0 "[ . 1 . 2]" 1
143 1 18 MET ME 1 33 THR MG 0.000 . 6.120 3.257 2.540 3.940 . 0 0 "[ . 1 . 2]" 1
144 1 19 LYS H 1 32 GLN H 0.000 . 2.920 2.831 2.484 2.993 0.073 5 0 "[ . 1 . 2]" 1
145 1 19 LYS H 1 33 THR HA 0.000 . 3.210 3.237 2.586 3.408 0.198 10 0 "[ . 1 . 2]" 1
146 1 19 LYS QB 1 21 ILE MD 0.000 . 5.870 2.598 1.939 3.199 . 0 0 "[ . 1 . 2]" 1
147 1 20 CYS HA 1 21 ILE MD 0.000 . 6.050 4.176 3.434 4.760 . 0 0 "[ . 1 . 2]" 1
148 1 20 CYS HA 1 32 GLN H 0.000 . 3.140 3.071 2.701 3.220 0.080 17 0 "[ . 1 . 2]" 1
149 1 20 CYS QB 1 21 ILE H 0.000 . 6.420 3.615 3.332 3.807 . 0 0 "[ . 1 . 2]" 1
150 1 20 CYS QB 1 22 TYR QE 0.000 . 8.170 3.330 2.352 3.870 . 0 0 "[ . 1 . 2]" 1
151 1 21 ILE H 1 30 SER H 0.000 . 2.840 2.257 1.670 2.904 0.064 3 0 "[ . 1 . 2]" 1
152 1 21 ILE HA 1 22 TYR H 0.000 . 4.090 2.249 1.822 2.473 . 0 0 "[ . 1 . 2]" 1
153 1 21 ILE HA 1 22 TYR QD 0.000 . 5.960 2.881 2.603 3.953 . 0 0 "[ . 1 . 2]" 1
154 1 21 ILE HA 1 22 TYR QE 0.000 . 6.650 3.500 2.802 4.270 . 0 0 "[ . 1 . 2]" 1
155 1 21 ILE HB 1 32 GLN QE 0.000 . 5.060 3.970 2.862 4.598 . 0 0 "[ . 1 . 2]" 1
156 1 21 ILE MD 1 22 TYR QB 0.000 . 6.980 4.902 4.195 5.474 . 0 0 "[ . 1 . 2]" 1
157 1 21 ILE MD 1 22 TYR QD 0.000 . 8.320 3.960 3.170 5.227 . 0 0 "[ . 1 . 2]" 1
158 1 21 ILE MD 1 22 TYR QE 0.000 . 6.720 4.230 3.293 5.247 . 0 0 "[ . 1 . 2]" 1
159 1 21 ILE MD 1 30 SER H 0.000 . 6.270 4.970 4.532 5.467 . 0 0 "[ . 1 . 2]" 1
160 1 21 ILE MD 1 32 GLN H 0.000 . 5.790 3.789 2.950 4.587 . 0 0 "[ . 1 . 2]" 1
161 1 21 ILE MD 1 32 GLN HA 0.000 . 6.100 5.112 4.602 5.612 . 0 0 "[ . 1 . 2]" 1
162 1 21 ILE MD 1 32 GLN QB 0.000 . 4.930 2.838 2.009 3.447 . 0 0 "[ . 1 . 2]" 1
163 1 21 ILE MD 1 32 GLN QE 0.000 . 7.260 5.089 4.713 5.374 . 0 0 "[ . 1 . 2]" 1
164 1 21 ILE MD 1 32 GLN HG2 0.000 . 5.210 3.985 3.310 4.500 . 0 0 "[ . 1 . 2]" 1
165 1 21 ILE MD 1 32 GLN QG 0.000 . 4.960 3.511 3.015 4.045 . 0 0 "[ . 1 . 2]" 1
166 1 21 ILE MD 1 32 GLN HG3 0.000 . 5.210 3.999 3.472 4.773 . 0 0 "[ . 1 . 2]" 1
167 1 21 ILE MD 1 34 THR HA 0.000 . 5.990 4.784 4.109 5.631 . 0 0 "[ . 1 . 2]" 1
168 1 21 ILE MD 1 34 THR MG 0.000 . 5.120 2.273 1.722 2.989 . 0 0 "[ . 1 . 2]" 1
169 1 21 ILE QG 1 32 GLN H 0.000 . 3.950 2.612 2.108 3.002 . 0 0 "[ . 1 . 2]" 1
170 1 21 ILE QG 1 32 GLN QG 0.000 . 5.030 2.167 1.774 2.688 . 0 0 "[ . 1 . 2]" 1
171 1 21 ILE HG12 1 32 GLN H 0.000 . 4.110 2.652 2.127 3.085 . 0 0 "[ . 1 . 2]" 1
172 1 21 ILE HG13 1 32 GLN H 0.000 . 4.110 3.961 3.439 4.124 0.014 9 0 "[ . 1 . 2]" 1
173 1 21 ILE MG 1 22 TYR QD 0.000 . 8.080 3.914 3.408 4.406 . 0 0 "[ . 1 . 2]" 1
174 1 21 ILE MG 1 22 TYR QE 0.000 . 8.930 5.115 4.697 5.401 . 0 0 "[ . 1 . 2]" 1
175 1 21 ILE MG 1 32 GLN H 0.000 . 6.140 5.171 4.930 5.256 . 0 0 "[ . 1 . 2]" 1
176 1 21 ILE MG 1 32 GLN QE 0.000 . 6.570 3.726 3.289 4.558 . 0 0 "[ . 1 . 2]" 1
177 1 22 TYR QD 1 23 ALA H 0.000 . 7.920 3.924 3.581 4.444 . 0 0 "[ . 1 . 2]" 1
178 1 22 TYR QD 1 27 GLN H 0.000 . 6.540 4.277 3.607 5.661 . 0 0 "[ . 1 . 2]" 1
179 1 22 TYR QD 1 29 GLY H 0.000 . 6.190 4.646 4.123 5.089 . 0 0 "[ . 1 . 2]" 1
180 1 22 TYR QD 1 29 GLY QA 0.000 . 6.920 2.793 1.774 3.278 . 0 0 "[ . 1 . 2]" 1
181 1 22 TYR QE 1 23 ALA H 0.000 . 8.900 5.989 5.668 6.427 . 0 0 "[ . 1 . 2]" 1
182 1 22 TYR QE 1 27 GLN H 0.000 . 7.420 5.667 4.538 6.526 . 0 0 "[ . 1 . 2]" 1
183 1 22 TYR QE 1 28 GLN HA 0.000 . 6.150 4.008 3.171 4.751 . 0 0 "[ . 1 . 2]" 1
184 1 22 TYR QE 1 29 GLY H 0.000 . 6.230 3.953 3.415 4.518 . 0 0 "[ . 1 . 2]" 1
185 1 22 TYR QE 1 29 GLY HA2 0.000 . 6.330 3.229 2.557 4.027 . 0 0 "[ . 1 . 2]" 1
186 1 22 TYR QE 1 29 GLY HA3 0.000 . 6.330 2.846 1.985 3.593 . 0 0 "[ . 1 . 2]" 1
187 1 23 ALA MB 1 24 TRP HE1 0.000 . 8.500 5.073 4.085 6.984 . 0 0 "[ . 1 . 2]" 1
188 1 23 ALA MB 1 25 TYR QD 0.000 . 7.830 3.301 2.340 4.506 . 0 0 "[ . 1 . 2]" 1
189 1 23 ALA MB 1 25 TYR QE 0.000 . 7.680 4.092 2.058 5.589 . 0 0 "[ . 1 . 2]" 1
190 1 24 TRP HA 1 24 TRP HE1 0.000 . 6.620 6.345 5.665 6.552 . 0 0 "[ . 1 . 2]" 1
191 1 24 TRP HA 1 24 TRP HZ3 0.000 . 5.960 5.712 4.687 6.051 0.091 14 0 "[ . 1 . 2]" 1
192 1 24 TRP HE1 1 25 TYR QD 0.000 . 8.160 3.718 2.563 5.529 . 0 0 "[ . 1 . 2]" 1
193 1 24 TRP HE1 1 25 TYR QE 0.000 . 8.430 4.713 2.478 7.523 . 0 0 "[ . 1 . 2]" 1
194 1 24 TRP HZ2 1 25 TYR HA 0.000 . 4.340 4.320 3.772 4.400 0.060 18 0 "[ . 1 . 2]" 1
195 1 25 TYR QD 1 26 ASN QB 0.000 . 7.190 4.342 3.693 5.209 . 0 0 "[ . 1 . 2]" 1
196 1 25 TYR QD 1 27 GLN H 0.000 . 7.840 3.793 2.138 5.383 . 0 0 "[ . 1 . 2]" 1
197 1 25 TYR QE 1 26 ASN QB 0.000 . 7.420 5.556 3.891 6.097 . 0 0 "[ . 1 . 2]" 1
198 1 28 GLN HA 1 29 GLY H 0.000 . 4.180 2.587 2.275 3.158 . 0 0 "[ . 1 . 2]" 1
199 1 29 GLY H 1 30 SER H 0.000 . 4.830 4.355 4.088 4.533 . 0 0 "[ . 1 . 2]" 1
200 1 30 SER QB 1 32 GLN QE 0.000 . 6.080 4.102 2.568 4.866 . 0 0 "[ . 1 . 2]" 1
201 1 30 SER HB2 1 31 CYS H 0.000 . 4.990 3.485 2.491 4.466 . 0 0 "[ . 1 . 2]" 1
202 1 30 SER HB3 1 31 CYS H 0.000 . 4.990 4.216 3.852 4.589 . 0 0 "[ . 1 . 2]" 1
203 1 31 CYS H 1 32 GLN H 0.000 . 5.100 4.311 3.985 4.525 . 0 0 "[ . 1 . 2]" 1
204 1 31 CYS HA 1 32 GLN H 0.000 . 4.410 2.325 2.152 2.434 . 0 0 "[ . 1 . 2]" 1
205 1 32 GLN HA 1 33 THR H 0.000 . 4.450 2.186 2.076 2.315 . 0 0 "[ . 1 . 2]" 1
206 1 32 GLN HA 1 33 THR MG 0.000 . 5.360 4.216 3.523 4.441 . 0 0 "[ . 1 . 2]" 1
207 1 32 GLN HA 1 34 THR H 0.000 . 4.400 4.421 4.274 4.465 0.065 3 0 "[ . 1 . 2]" 1
208 1 33 THR H 1 34 THR H 0.000 . 4.600 3.579 3.255 3.761 . 0 0 "[ . 1 . 2]" 1
209 1 33 THR HA 1 34 THR H 0.000 . 4.040 2.546 2.407 2.673 . 0 0 "[ . 1 . 2]" 1
210 1 33 THR HA 1 34 THR MG 0.000 . 5.380 4.289 4.189 4.328 . 0 0 "[ . 1 . 2]" 1
211 1 33 THR MG 1 34 THR HA 0.000 . 5.600 4.623 4.220 4.760 . 0 0 "[ . 1 . 2]" 1
212 1 33 THR MG 1 37 GLY QA 0.000 . 6.320 3.088 2.591 3.783 . 0 0 "[ . 1 . 2]" 1
213 1 34 THR H 1 36 THR H 0.000 . 4.190 3.906 3.583 4.172 . 0 0 "[ . 1 . 2]" 1
214 1 34 THR H 1 37 GLY H 0.000 . 3.840 3.841 3.343 3.919 0.079 11 0 "[ . 1 . 2]" 1
215 1 34 THR H 1 37 GLY QA 0.000 . 4.930 2.938 2.688 3.286 . 0 0 "[ . 1 . 2]" 1
216 1 34 THR HA 1 35 ILE H 0.000 . 4.040 2.338 2.164 2.530 . 0 0 "[ . 1 . 2]" 1
217 1 34 THR HA 1 35 ILE MG 0.000 . 5.520 4.507 4.456 4.559 . 0 0 "[ . 1 . 2]" 1
218 1 34 THR HA 1 36 THR H 0.000 . 3.490 3.541 3.487 3.599 0.109 1 0 "[ . 1 . 2]" 1
219 1 34 THR HB 1 35 ILE H 0.000 . 4.660 3.497 3.392 3.704 . 0 0 "[ . 1 . 2]" 1
220 1 34 THR MG 1 36 THR H 0.000 . 5.180 4.144 3.946 4.188 . 0 0 "[ . 1 . 2]" 1
221 1 34 THR MG 1 37 GLY QA 0.000 . 6.530 4.541 4.366 4.678 . 0 0 "[ . 1 . 2]" 1
222 1 35 ILE H 1 36 THR H 0.000 . 4.470 3.292 3.231 3.357 . 0 0 "[ . 1 . 2]" 1
223 1 35 ILE H 1 37 GLY H 0.000 . 3.470 3.417 3.292 3.516 0.046 1 0 "[ . 1 . 2]" 1
224 1 35 ILE MG 1 36 THR HA 0.000 . 5.150 3.738 3.658 3.879 . 0 0 "[ . 1 . 2]" 1
225 1 35 ILE MG 1 37 GLY H 0.000 . 5.760 3.716 3.137 3.904 . 0 0 "[ . 1 . 2]" 1
226 1 35 ILE MG 1 37 GLY QA 0.000 . 7.130 4.460 4.262 4.706 . 0 0 "[ . 1 . 2]" 1
227 1 35 ILE MG 1 38 LEU H 0.000 . 6.910 5.620 5.334 5.678 . 0 0 "[ . 1 . 2]" 1
228 1 35 ILE MG 1 39 PHE QE 0.000 . 8.370 4.982 4.685 5.407 . 0 0 "[ . 1 . 2]" 1
229 1 36 THR H 1 37 GLY H 0.000 . 4.380 2.131 1.784 2.310 . 0 0 "[ . 1 . 2]" 1
230 1 36 THR H 1 37 GLY QA 0.000 . 4.490 3.576 3.470 3.698 . 0 0 "[ . 1 . 2]" 1
231 1 36 THR HA 1 37 GLY QA 0.000 . 4.760 4.222 4.159 4.307 . 0 0 "[ . 1 . 2]" 1
232 1 36 THR HA 1 38 LEU H 0.000 . 3.540 3.335 2.980 3.573 0.033 6 0 "[ . 1 . 2]" 1
233 1 36 THR HA 1 39 PHE QD 0.000 . 6.580 3.588 2.124 4.427 . 0 0 "[ . 1 . 2]" 1
234 1 36 THR HB 1 37 GLY QA 0.000 . 5.620 4.474 4.229 4.739 . 0 0 "[ . 1 . 2]" 1
235 1 36 THR HB 1 39 PHE QE 0.000 . 6.810 5.014 3.472 6.325 . 0 0 "[ . 1 . 2]" 1
236 1 37 GLY H 1 38 LEU H 0.000 . 4.330 2.666 1.937 3.375 . 0 0 "[ . 1 . 2]" 1
237 1 37 GLY QA 1 38 LEU HA 0.000 . 4.990 3.991 3.947 4.048 . 0 0 "[ . 1 . 2]" 1
238 1 37 GLY QA 1 38 LEU HB2 0.000 . 4.920 4.245 4.098 4.463 . 0 0 "[ . 1 . 2]" 1
239 1 37 GLY QA 1 38 LEU HB3 0.000 . 4.920 4.485 4.403 4.527 . 0 0 "[ . 1 . 2]" 1
240 1 37 GLY QA 1 40 LYS HB2 0.000 . 5.300 3.838 2.732 4.564 . 0 0 "[ . 1 . 2]" 1
241 1 37 GLY QA 1 40 LYS QB 0.000 . 5.120 3.282 2.666 3.721 . 0 0 "[ . 1 . 2]" 1
242 1 37 GLY QA 1 40 LYS HB3 0.000 . 5.300 3.772 3.121 4.515 . 0 0 "[ . 1 . 2]" 1
243 1 38 LEU QD 1 39 PHE QD 0.000 . 8.640 2.540 2.045 3.540 . 0 0 "[ . 1 . 2]" 1
244 1 38 LEU MD1 1 39 PHE QD 0.000 . 8.990 3.617 2.048 4.624 . 0 0 "[ . 1 . 2]" 1
245 1 38 LEU MD1 1 39 PHE QE 0.000 . 8.760 4.708 3.415 5.961 . 0 0 "[ . 1 . 2]" 1
246 1 38 LEU MD2 1 39 PHE QD 0.000 . 8.990 3.194 2.092 4.789 . 0 0 "[ . 1 . 2]" 1
247 1 38 LEU MD2 1 39 PHE QE 0.000 . 8.760 3.878 2.559 6.149 . 0 0 "[ . 1 . 2]" 1
248 1 39 PHE HA 1 40 LYS H 0.000 . 4.010 2.585 2.322 3.001 . 0 0 "[ . 1 . 2]" 1
249 1 39 PHE QB 1 40 LYS H 0.000 . 6.020 3.972 3.869 4.041 . 0 0 "[ . 1 . 2]" 1
250 1 39 PHE QD 1 40 LYS H 0.000 . 7.530 4.525 4.087 4.857 . 0 0 "[ . 1 . 2]" 1
251 1 40 LYS H 1 41 LYS H 0.000 . 4.740 3.775 2.259 4.589 . 0 0 "[ . 1 . 2]" 1
252 1 41 LYS HA 1 42 CYS H 0.000 . 3.830 2.311 2.149 2.748 . 0 0 "[ . 1 . 2]" 1
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