NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
403658 |
1wo6   |
6326 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1wo6
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 301
_Distance_constraint_stats_list.Viol_total 296.726
_Distance_constraint_stats_list.Viol_max 0.183
_Distance_constraint_stats_list.Viol_rms 0.0205
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0040
_Distance_constraint_stats_list.Viol_average_violations_only 0.0493
_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 ALA 0.072 0.012 4 0 "[ . 1 . 2]"
1 2 VAL 0.281 0.020 8 0 "[ . 1 . 2]"
1 3 TYR 0.023 0.009 16 0 "[ . 1 . 2]"
1 4 TYR 0.000 0.000 . 0 "[ . 1 . 2]"
1 5 CYS 0.092 0.024 10 0 "[ . 1 . 2]"
1 6 ILE 0.003 0.002 10 0 "[ . 1 . 2]"
1 7 LEU 0.174 0.026 7 0 "[ . 1 . 2]"
1 8 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 10 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 12 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 13 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 14 ALA 0.127 0.020 20 0 "[ . 1 . 2]"
1 15 ASN 3.158 0.139 16 0 "[ . 1 . 2]"
1 16 VAL 3.707 0.139 16 0 "[ . 1 . 2]"
1 17 ALA 0.964 0.074 1 0 "[ . 1 . 2]"
1 18 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 19 HIS 4.325 0.183 17 0 "[ . 1 . 2]"
1 20 THR 1.167 0.039 20 0 "[ . 1 . 2]"
1 21 THR 0.800 0.047 11 0 "[ . 1 . 2]"
1 22 HIS 5.590 0.183 17 0 "[ . 1 . 2]"
1 23 CYS 4.920 0.167 7 0 "[ . 1 . 2]"
1 24 PHE 0.003 0.002 10 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 ALA HA 1 2 VAL H 0.000 . 3.300 2.483 2.177 2.742 . 0 0 "[ . 1 . 2]" 1
2 1 1 ALA HA 1 19 HIS HD2 0.000 . 4.010 3.846 2.889 4.022 0.012 4 0 "[ . 1 . 2]" 1
3 1 1 ALA MB 1 3 TYR QD 0.000 . 9.040 3.684 2.640 5.540 . 0 0 "[ . 1 . 2]" 1
4 1 1 ALA MB 1 3 TYR QE 0.000 . 8.880 5.078 3.077 7.342 . 0 0 "[ . 1 . 2]" 1
5 1 1 ALA MB 1 4 TYR QD 0.000 . 7.460 4.350 2.338 6.693 . 0 0 "[ . 1 . 2]" 1
6 1 1 ALA MB 1 4 TYR QE 0.000 . 7.950 5.362 2.013 7.529 . 0 0 "[ . 1 . 2]" 1
7 1 1 ALA MB 1 19 HIS HD2 0.000 . 5.880 4.993 4.387 5.370 . 0 0 "[ . 1 . 2]" 1
8 1 2 VAL H 1 2 VAL HB 0.000 . 3.390 2.871 2.674 2.969 . 0 0 "[ . 1 . 2]" 1
9 1 2 VAL H 1 19 HIS HD2 0.000 . 5.440 3.900 2.601 5.018 . 0 0 "[ . 1 . 2]" 1
10 1 2 VAL HA 1 2 VAL HB 0.000 . 3.020 2.466 2.450 2.486 . 0 0 "[ . 1 . 2]" 1
11 1 2 VAL HA 1 5 CYS H 0.000 . 3.670 3.427 2.850 3.677 0.007 10 0 "[ . 1 . 2]" 1
12 1 2 VAL HA 1 5 CYS HB2 0.000 . 4.050 2.534 2.048 3.170 . 0 0 "[ . 1 . 2]" 1
13 1 2 VAL HA 1 5 CYS QB 0.000 . 3.720 2.361 1.965 2.756 . 0 0 "[ . 1 . 2]" 1
14 1 2 VAL HA 1 5 CYS HB3 0.000 . 4.050 2.984 2.455 3.553 . 0 0 "[ . 1 . 2]" 1
15 1 2 VAL HA 1 19 HIS HE1 0.000 . 4.790 3.968 3.463 4.379 . 0 0 "[ . 1 . 2]" 1
16 1 2 VAL HB 1 16 VAL HA 0.000 . 4.260 2.644 2.153 2.936 . 0 0 "[ . 1 . 2]" 1
17 1 2 VAL HB 1 19 HIS H 0.000 . 5.500 5.468 5.267 5.520 0.020 8 0 "[ . 1 . 2]" 1
18 1 2 VAL HB 1 19 HIS HD2 0.000 . 4.420 4.032 3.375 4.424 0.004 15 0 "[ . 1 . 2]" 1
19 1 2 VAL QG 1 3 TYR HA 0.000 . 8.090 3.219 2.969 3.524 . 0 0 "[ . 1 . 2]" 1
20 1 2 VAL QG 1 3 TYR QB 0.000 . 9.460 3.678 2.969 4.245 . 0 0 "[ . 1 . 2]" 1
21 1 2 VAL QG 1 3 TYR QD 0.000 . 8.800 3.175 1.992 4.087 . 0 0 "[ . 1 . 2]" 1
22 1 2 VAL QG 1 3 TYR QE 0.000 . 9.850 4.134 2.874 5.305 . 0 0 "[ . 1 . 2]" 1
23 1 2 VAL QG 1 5 CYS H 0.000 . 8.090 3.895 3.521 4.590 . 0 0 "[ . 1 . 2]" 1
24 1 2 VAL QG 1 5 CYS QB 0.000 . 8.550 2.576 1.887 3.391 . 0 0 "[ . 1 . 2]" 1
25 1 2 VAL QG 1 14 ALA H 0.000 . 5.450 4.781 4.186 5.274 . 0 0 "[ . 1 . 2]" 1
26 1 2 VAL QG 1 14 ALA HA 0.000 . 4.250 3.239 2.812 3.850 . 0 0 "[ . 1 . 2]" 1
27 1 2 VAL QG 1 14 ALA MB 0.000 . 7.310 3.455 2.625 4.591 . 0 0 "[ . 1 . 2]" 1
28 1 2 VAL QG 1 15 ASN H 0.000 . 6.380 4.250 3.679 4.651 . 0 0 "[ . 1 . 2]" 1
29 1 2 VAL QG 1 16 VAL HA 0.000 . 5.520 3.364 3.086 3.592 . 0 0 "[ . 1 . 2]" 1
30 1 2 VAL QG 1 16 VAL QG 0.000 . 8.420 2.106 1.798 2.699 . 0 0 "[ . 1 . 2]" 1
31 1 2 VAL QG 1 19 HIS H 0.000 . 7.530 5.359 5.187 5.480 . 0 0 "[ . 1 . 2]" 1
32 1 2 VAL QG 1 19 HIS QB 0.000 . 5.930 3.470 3.245 3.718 . 0 0 "[ . 1 . 2]" 1
33 1 2 VAL QG 1 19 HIS HD2 0.000 . 6.230 4.386 3.977 4.692 . 0 0 "[ . 1 . 2]" 1
34 1 2 VAL QG 1 19 HIS HE1 0.000 . 8.090 4.638 3.821 5.319 . 0 0 "[ . 1 . 2]" 1
35 1 2 VAL MG1 1 5 CYS HB2 0.000 . 10.150 5.109 4.636 5.793 . 0 0 "[ . 1 . 2]" 1
36 1 2 VAL MG1 1 5 CYS HB3 0.000 . 10.150 4.830 4.315 5.473 . 0 0 "[ . 1 . 2]" 1
37 1 2 VAL MG1 1 14 ALA H 0.000 . 6.530 6.308 5.226 6.550 0.020 20 0 "[ . 1 . 2]" 1
38 1 2 VAL MG1 1 14 ALA HA 0.000 . 4.980 4.541 3.506 4.797 . 0 0 "[ . 1 . 2]" 1
39 1 2 VAL MG1 1 14 ALA MB 0.000 . 7.900 4.098 3.331 4.978 . 0 0 "[ . 1 . 2]" 1
40 1 2 VAL MG1 1 16 VAL HA 0.000 . 5.970 3.715 3.254 4.202 . 0 0 "[ . 1 . 2]" 1
41 1 2 VAL MG1 1 16 VAL MG1 0.000 . 10.680 3.879 3.587 4.195 . 0 0 "[ . 1 . 2]" 1
42 1 2 VAL MG1 1 16 VAL MG2 0.000 . 10.680 2.157 1.807 2.899 . 0 0 "[ . 1 . 2]" 1
43 1 2 VAL MG1 1 19 HIS HB2 0.000 . 7.030 5.663 5.085 6.326 . 0 0 "[ . 1 . 2]" 1
44 1 2 VAL MG1 1 19 HIS HB3 0.000 . 7.030 5.044 4.594 5.494 . 0 0 "[ . 1 . 2]" 1
45 1 2 VAL MG1 1 19 HIS HD2 0.000 . 6.530 5.071 4.562 5.473 . 0 0 "[ . 1 . 2]" 1
46 1 2 VAL MG2 1 5 CYS HB2 0.000 . 10.150 3.273 2.212 4.375 . 0 0 "[ . 1 . 2]" 1
47 1 2 VAL MG2 1 5 CYS HB3 0.000 . 10.150 2.755 1.964 3.611 . 0 0 "[ . 1 . 2]" 1
48 1 2 VAL MG2 1 14 ALA H 0.000 . 6.530 4.971 4.295 5.562 . 0 0 "[ . 1 . 2]" 1
49 1 2 VAL MG2 1 14 ALA HA 0.000 . 4.980 3.382 2.832 4.518 . 0 0 "[ . 1 . 2]" 1
50 1 2 VAL MG2 1 14 ALA MB 0.000 . 7.900 3.809 2.712 5.497 . 0 0 "[ . 1 . 2]" 1
51 1 2 VAL MG2 1 16 VAL HA 0.000 . 5.970 3.905 3.544 4.211 . 0 0 "[ . 1 . 2]" 1
52 1 2 VAL MG2 1 16 VAL MG1 0.000 . 10.680 5.261 4.851 5.542 . 0 0 "[ . 1 . 2]" 1
53 1 2 VAL MG2 1 16 VAL MG2 0.000 . 10.680 3.573 3.211 3.891 . 0 0 "[ . 1 . 2]" 1
54 1 2 VAL MG2 1 19 HIS HB2 0.000 . 7.030 3.968 3.599 4.473 . 0 0 "[ . 1 . 2]" 1
55 1 2 VAL MG2 1 19 HIS HB3 0.000 . 7.030 4.088 3.882 4.404 . 0 0 "[ . 1 . 2]" 1
56 1 2 VAL MG2 1 19 HIS HD2 0.000 . 6.530 4.812 4.317 5.304 . 0 0 "[ . 1 . 2]" 1
57 1 3 TYR QB 1 4 TYR QD 0.000 . 9.020 3.316 2.012 4.279 . 0 0 "[ . 1 . 2]" 1
58 1 3 TYR QB 1 4 TYR QE 0.000 . 9.010 4.132 3.095 6.206 . 0 0 "[ . 1 . 2]" 1
59 1 3 TYR QD 1 4 TYR QD 0.000 . 9.780 4.988 3.588 5.667 . 0 0 "[ . 1 . 2]" 1
60 1 3 TYR QD 1 4 TYR QE 0.000 . 9.770 5.318 3.723 6.444 . 0 0 "[ . 1 . 2]" 1
61 1 3 TYR QD 1 14 ALA MB 0.000 . 9.170 7.356 6.010 9.179 0.009 16 0 "[ . 1 . 2]" 1
62 1 3 TYR QE 1 4 TYR QD 0.000 . 9.770 6.876 5.757 7.591 . 0 0 "[ . 1 . 2]" 1
63 1 3 TYR QE 1 4 TYR QE 0.000 . 9.760 6.950 5.466 8.154 . 0 0 "[ . 1 . 2]" 1
64 1 3 TYR QE 1 14 ALA MB 0.000 . 9.160 7.270 5.568 9.134 . 0 0 "[ . 1 . 2]" 1
65 1 4 TYR H 1 5 CYS H 0.000 . 3.050 2.522 2.248 2.739 . 0 0 "[ . 1 . 2]" 1
66 1 4 TYR HA 1 5 CYS H 0.000 . 3.580 3.190 2.966 3.465 . 0 0 "[ . 1 . 2]" 1
67 1 5 CYS H 1 5 CYS HB2 0.000 . 3.490 2.693 2.529 2.913 . 0 0 "[ . 1 . 2]" 1
68 1 5 CYS H 1 5 CYS QB 0.000 . 3.310 2.244 2.179 2.294 . 0 0 "[ . 1 . 2]" 1
69 1 5 CYS H 1 5 CYS HB3 0.000 . 3.490 2.417 2.270 2.512 . 0 0 "[ . 1 . 2]" 1
70 1 5 CYS H 1 19 HIS HE1 0.000 . 5.000 4.509 4.080 4.976 . 0 0 "[ . 1 . 2]" 1
71 1 5 CYS HA 1 7 LEU H 0.000 . 3.920 3.660 3.165 3.944 0.024 10 0 "[ . 1 . 2]" 1
72 1 5 CYS HA 1 19 HIS HE1 0.000 . 3.360 2.979 2.208 3.371 0.011 7 0 "[ . 1 . 2]" 1
73 1 5 CYS QB 1 7 LEU H 0.000 . 5.250 3.938 3.257 4.580 . 0 0 "[ . 1 . 2]" 1
74 1 5 CYS QB 1 19 HIS HE1 0.000 . 3.880 2.213 1.987 2.458 . 0 0 "[ . 1 . 2]" 1
75 1 5 CYS HB2 1 7 LEU H 0.000 . 5.500 4.649 4.354 5.063 . 0 0 "[ . 1 . 2]" 1
76 1 5 CYS HB2 1 19 HIS HE1 0.000 . 4.260 2.227 1.996 2.478 . 0 0 "[ . 1 . 2]" 1
77 1 5 CYS HB3 1 7 LEU H 0.000 . 5.500 4.281 3.363 5.228 . 0 0 "[ . 1 . 2]" 1
78 1 5 CYS HB3 1 19 HIS HE1 0.000 . 4.260 3.852 3.668 4.066 . 0 0 "[ . 1 . 2]" 1
79 1 6 ILE HA 1 6 ILE HB 0.000 . 2.680 2.480 2.448 2.525 . 0 0 "[ . 1 . 2]" 1
80 1 6 ILE MD 1 24 PHE QD 0.000 . 8.650 6.232 4.182 7.987 . 0 0 "[ . 1 . 2]" 1
81 1 6 ILE MD 1 24 PHE QE 0.000 . 8.650 5.154 3.037 6.897 . 0 0 "[ . 1 . 2]" 1
82 1 6 ILE QG 1 7 LEU H 0.000 . 6.380 3.064 1.971 3.719 . 0 0 "[ . 1 . 2]" 1
83 1 6 ILE MG 1 7 LEU H 0.000 . 5.970 4.226 3.939 4.376 . 0 0 "[ . 1 . 2]" 1
84 1 6 ILE MG 1 24 PHE QD 0.000 . 8.650 7.346 5.597 8.652 0.002 10 0 "[ . 1 . 2]" 1
85 1 6 ILE MG 1 24 PHE QE 0.000 . 8.650 6.786 5.020 8.280 . 0 0 "[ . 1 . 2]" 1
86 1 7 LEU HA 1 7 LEU HG 0.000 . 3.110 2.344 2.179 2.558 . 0 0 "[ . 1 . 2]" 1
87 1 7 LEU HA 1 8 PRO HD2 0.000 . 3.950 2.240 1.952 2.649 . 0 0 "[ . 1 . 2]" 1
88 1 7 LEU HA 1 8 PRO QD 0.000 . 3.770 1.983 1.901 2.122 . 0 0 "[ . 1 . 2]" 1
89 1 7 LEU HA 1 8 PRO HD3 0.000 . 3.950 2.346 1.948 2.834 . 0 0 "[ . 1 . 2]" 1
90 1 7 LEU QD 1 8 PRO QD 0.000 . 8.000 2.567 1.930 3.437 . 0 0 "[ . 1 . 2]" 1
91 1 7 LEU QD 1 22 HIS HD2 0.000 . 7.170 3.688 3.199 4.598 . 0 0 "[ . 1 . 2]" 1
92 1 7 LEU QD 1 22 HIS HE1 0.000 . 5.520 5.445 4.951 5.546 0.026 7 0 "[ . 1 . 2]" 1
93 1 7 LEU MD1 1 8 PRO HD2 0.000 . 9.670 4.573 3.632 5.532 . 0 0 "[ . 1 . 2]" 1
94 1 7 LEU MD1 1 8 PRO HD3 0.000 . 9.670 5.395 4.485 6.039 . 0 0 "[ . 1 . 2]" 1
95 1 7 LEU MD1 1 22 HIS HE1 0.000 . 6.530 6.027 5.505 6.537 0.007 11 0 "[ . 1 . 2]" 1
96 1 7 LEU MD2 1 8 PRO HD2 0.000 . 9.670 2.650 1.948 3.680 . 0 0 "[ . 1 . 2]" 1
97 1 7 LEU MD2 1 8 PRO HD3 0.000 . 9.670 3.851 3.312 4.598 . 0 0 "[ . 1 . 2]" 1
98 1 7 LEU MD2 1 22 HIS HE1 0.000 . 6.530 6.257 5.417 6.532 0.002 9 0 "[ . 1 . 2]" 1
99 1 10 CYS H 1 10 CYS QB 0.000 . 3.800 2.585 2.071 2.863 . 0 0 "[ . 1 . 2]" 1
100 1 12 ALA H 1 13 ALA H 0.000 . 3.210 2.418 1.990 3.045 . 0 0 "[ . 1 . 2]" 1
101 1 13 ALA H 1 14 ALA H 0.000 . 2.860 2.295 1.952 2.810 . 0 0 "[ . 1 . 2]" 1
102 1 13 ALA HA 1 14 ALA H 0.000 . 3.210 2.969 2.700 3.174 . 0 0 "[ . 1 . 2]" 1
103 1 13 ALA MB 1 14 ALA HA 0.000 . 6.160 4.967 4.843 5.079 . 0 0 "[ . 1 . 2]" 1
104 1 13 ALA MB 1 15 ASN H 0.000 . 5.420 3.521 3.029 4.339 . 0 0 "[ . 1 . 2]" 1
105 1 13 ALA MB 1 15 ASN HB2 0.000 . 6.040 4.687 4.150 5.609 . 0 0 "[ . 1 . 2]" 1
106 1 13 ALA MB 1 15 ASN QB 0.000 . 5.800 3.390 2.879 4.571 . 0 0 "[ . 1 . 2]" 1
107 1 13 ALA MB 1 15 ASN HB3 0.000 . 6.040 3.532 2.919 5.771 . 0 0 "[ . 1 . 2]" 1
108 1 14 ALA H 1 14 ALA HA 0.000 . 2.520 2.276 2.273 2.280 . 0 0 "[ . 1 . 2]" 1
109 1 14 ALA H 1 15 ASN H 0.000 . 3.210 2.764 2.685 2.902 . 0 0 "[ . 1 . 2]" 1
110 1 14 ALA HA 1 15 ASN H 0.000 . 3.240 2.884 2.581 3.023 . 0 0 "[ . 1 . 2]" 1
111 1 15 ASN H 1 15 ASN HB2 0.000 . 3.550 3.527 2.184 3.630 0.080 14 0 "[ . 1 . 2]" 1
112 1 15 ASN H 1 15 ASN HB3 0.000 . 3.550 2.990 2.807 3.479 . 0 0 "[ . 1 . 2]" 1
113 1 15 ASN HA 1 15 ASN HD22 0.000 . 5.500 5.168 3.416 5.395 . 0 0 "[ . 1 . 2]" 1
114 1 15 ASN HA 1 16 VAL H 0.000 . 2.680 2.185 2.091 2.271 . 0 0 "[ . 1 . 2]" 1
115 1 15 ASN HA 1 16 VAL HB 0.000 . 3.980 4.093 4.080 4.119 0.139 16 0 "[ . 1 . 2]" 1
116 1 15 ASN HA 1 16 VAL QG 0.000 . 6.940 4.115 4.047 4.160 . 0 0 "[ . 1 . 2]" 1
117 1 15 ASN QB 1 16 VAL H 0.000 . 4.560 2.863 2.616 3.189 . 0 0 "[ . 1 . 2]" 1
118 1 15 ASN HB2 1 16 VAL H 0.000 . 4.820 3.009 2.667 4.193 . 0 0 "[ . 1 . 2]" 1
119 1 15 ASN HB3 1 16 VAL H 0.000 . 4.820 3.832 3.004 4.053 . 0 0 "[ . 1 . 2]" 1
120 1 16 VAL H 1 16 VAL HB 0.000 . 2.990 2.435 2.217 2.507 . 0 0 "[ . 1 . 2]" 1
121 1 16 VAL H 1 17 ALA H 0.000 . 4.540 2.257 2.208 2.508 . 0 0 "[ . 1 . 2]" 1
122 1 16 VAL HA 1 19 HIS H 0.000 . 3.550 3.198 2.880 3.555 0.005 15 0 "[ . 1 . 2]" 1
123 1 16 VAL HA 1 19 HIS HB2 0.000 . 3.770 3.794 3.775 3.813 0.043 1 0 "[ . 1 . 2]" 1
124 1 16 VAL HA 1 19 HIS HB3 0.000 . 3.770 2.250 2.117 2.424 . 0 0 "[ . 1 . 2]" 1
125 1 16 VAL HA 1 19 HIS HD2 0.000 . 5.500 3.021 2.330 3.747 . 0 0 "[ . 1 . 2]" 1
126 1 16 VAL HB 1 17 ALA H 0.000 . 3.480 3.362 2.519 3.554 0.074 1 0 "[ . 1 . 2]" 1
127 1 16 VAL QG 1 18 ALA H 0.000 . 8.090 3.911 3.821 4.092 . 0 0 "[ . 1 . 2]" 1
128 1 16 VAL MG1 1 17 ALA H 0.000 . 6.280 1.986 1.881 2.563 . 0 0 "[ . 1 . 2]" 1
129 1 16 VAL MG2 1 17 ALA H 0.000 . 6.280 3.947 3.896 4.092 . 0 0 "[ . 1 . 2]" 1
130 1 17 ALA H 1 18 ALA H 0.000 . 3.730 2.714 2.500 3.605 . 0 0 "[ . 1 . 2]" 1
131 1 17 ALA HA 1 20 THR MG 0.000 . 5.410 2.847 2.155 4.171 . 0 0 "[ . 1 . 2]" 1
132 1 18 ALA H 1 19 HIS H 0.000 . 2.710 2.239 1.955 2.376 . 0 0 "[ . 1 . 2]" 1
133 1 18 ALA HA 1 19 HIS H 0.000 . 3.520 3.358 3.145 3.495 . 0 0 "[ . 1 . 2]" 1
134 1 18 ALA HA 1 21 THR MG 0.000 . 5.350 3.488 3.324 3.897 . 0 0 "[ . 1 . 2]" 1
135 1 19 HIS H 1 19 HIS HB2 0.000 . 3.360 3.341 3.170 3.384 0.024 11 0 "[ . 1 . 2]" 1
136 1 19 HIS H 1 19 HIS HB3 0.000 . 3.360 2.147 2.077 2.207 . 0 0 "[ . 1 . 2]" 1
137 1 19 HIS H 1 19 HIS HD2 0.000 . 5.500 3.706 3.539 3.951 . 0 0 "[ . 1 . 2]" 1
138 1 19 HIS HA 1 22 HIS HD2 0.000 . 5.500 3.882 3.828 3.940 . 0 0 "[ . 1 . 2]" 1
139 1 19 HIS HA 1 22 HIS HE1 0.000 . 3.300 2.615 2.512 2.755 . 0 0 "[ . 1 . 2]" 1
140 1 19 HIS QB 1 20 THR H 0.000 . 3.860 2.900 2.810 3.031 . 0 0 "[ . 1 . 2]" 1
141 1 19 HIS HB2 1 20 THR H 0.000 . 4.200 3.994 3.945 4.063 . 0 0 "[ . 1 . 2]" 1
142 1 19 HIS HB3 1 20 THR H 0.000 . 4.200 2.978 2.876 3.129 . 0 0 "[ . 1 . 2]" 1
143 1 19 HIS HD2 1 20 THR H 0.000 . 5.500 2.205 2.190 2.224 . 0 0 "[ . 1 . 2]" 1
144 1 19 HIS HE1 1 22 HIS HD2 0.000 . 4.110 4.282 4.270 4.293 0.183 17 0 "[ . 1 . 2]" 1
145 1 19 HIS HE1 1 23 CYS HA 0.000 . 5.130 4.570 4.550 4.592 . 0 0 "[ . 1 . 2]" 1
146 1 19 HIS HE1 1 23 CYS QB 0.000 . 6.880 2.104 2.080 2.124 . 0 0 "[ . 1 . 2]" 1
147 1 20 THR H 1 20 THR HB 0.000 . 3.050 2.530 2.444 2.655 . 0 0 "[ . 1 . 2]" 1
148 1 20 THR H 1 20 THR MG 0.000 . 4.730 2.280 1.996 2.463 . 0 0 "[ . 1 . 2]" 1
149 1 20 THR H 1 21 THR H 0.000 . 3.450 2.869 2.858 2.883 . 0 0 "[ . 1 . 2]" 1
150 1 20 THR HA 1 20 THR HB 0.000 . 2.990 2.415 2.362 2.457 . 0 0 "[ . 1 . 2]" 1
151 1 20 THR HA 1 22 HIS H 0.000 . 3.980 3.997 3.991 4.008 0.028 7 0 "[ . 1 . 2]" 1
152 1 20 THR HA 1 23 CYS H 0.000 . 3.110 3.121 3.092 3.131 0.021 1 0 "[ . 1 . 2]" 1
153 1 20 THR HA 1 23 CYS HB2 0.000 . 3.490 2.723 2.690 2.748 . 0 0 "[ . 1 . 2]" 1
154 1 20 THR HA 1 23 CYS HB3 0.000 . 3.490 3.520 3.513 3.529 0.039 20 0 "[ . 1 . 2]" 1
155 1 20 THR MG 1 21 THR HA 0.000 . 6.530 3.421 3.190 3.626 . 0 0 "[ . 1 . 2]" 1
156 1 21 THR H 1 21 THR HB 0.000 . 2.960 2.337 2.286 2.351 . 0 0 "[ . 1 . 2]" 1
157 1 21 THR H 1 21 THR MG 0.000 . 4.080 2.425 2.385 2.554 . 0 0 "[ . 1 . 2]" 1
158 1 21 THR H 1 22 HIS H 0.000 . 3.170 2.843 2.826 2.858 . 0 0 "[ . 1 . 2]" 1
159 1 21 THR HA 1 21 THR HB 0.000 . 2.650 2.520 2.509 2.561 . 0 0 "[ . 1 . 2]" 1
160 1 21 THR HA 1 22 HIS H 0.000 . 3.580 3.528 3.526 3.531 . 0 0 "[ . 1 . 2]" 1
161 1 21 THR HB 1 22 HIS H 0.000 . 3.760 3.800 3.774 3.807 0.047 11 0 "[ . 1 . 2]" 1
162 1 21 THR MG 1 22 HIS H 0.000 . 6.530 1.953 1.938 2.010 . 0 0 "[ . 1 . 2]" 1
163 1 22 HIS H 1 22 HIS HD2 0.000 . 4.850 3.099 3.035 3.151 . 0 0 "[ . 1 . 2]" 1
164 1 22 HIS H 1 23 CYS H 0.000 . 2.650 2.096 2.070 2.122 . 0 0 "[ . 1 . 2]" 1
165 1 22 HIS HA 1 23 CYS H 0.000 . 3.450 3.493 3.481 3.501 0.051 1 0 "[ . 1 . 2]" 1
166 1 22 HIS QB 1 23 CYS H 0.000 . 5.210 3.340 3.299 3.394 . 0 0 "[ . 1 . 2]" 1
167 1 22 HIS HB2 1 23 CYS H 0.000 . 5.410 3.534 3.478 3.606 . 0 0 "[ . 1 . 2]" 1
168 1 22 HIS HB3 1 23 CYS H 0.000 . 5.410 4.115 4.100 4.136 . 0 0 "[ . 1 . 2]" 1
169 1 22 HIS HD2 1 23 CYS H 0.000 . 4.940 1.994 1.964 2.042 . 0 0 "[ . 1 . 2]" 1
170 1 22 HIS HD2 1 23 CYS HA 0.000 . 4.420 3.356 3.303 3.436 . 0 0 "[ . 1 . 2]" 1
171 1 22 HIS HD2 1 23 CYS HB2 0.000 . 6.000 2.432 2.373 2.480 . 0 0 "[ . 1 . 2]" 1
172 1 22 HIS HD2 1 23 CYS QB 0.000 . 5.660 2.406 2.348 2.452 . 0 0 "[ . 1 . 2]" 1
173 1 22 HIS HD2 1 23 CYS HB3 0.000 . 6.000 3.798 3.737 3.869 . 0 0 "[ . 1 . 2]" 1
174 1 23 CYS H 1 23 CYS HB2 0.000 . 3.270 2.132 2.123 2.143 . 0 0 "[ . 1 . 2]" 1
175 1 23 CYS H 1 23 CYS HB3 0.000 . 3.270 3.432 3.425 3.437 0.167 7 0 "[ . 1 . 2]" 1
176 1 23 CYS H 1 24 PHE H 0.000 . 4.970 4.505 4.467 4.557 . 0 0 "[ . 1 . 2]" 1
177 1 23 CYS HA 1 24 PHE H 0.000 . 2.860 2.394 2.154 2.632 . 0 0 "[ . 1 . 2]" 1
178 1 24 PHE H 1 25 LYS H 0.000 . 3.170 2.562 2.004 3.151 . 0 0 "[ . 1 . 2]" 1
179 1 24 PHE HA 1 25 LYS H 0.000 . 3.020 2.865 2.732 2.908 . 0 0 "[ . 1 . 2]" 1
180 1 24 PHE HB2 1 25 LYS H 0.000 . 4.760 4.411 4.172 4.472 . 0 0 "[ . 1 . 2]" 1
181 1 24 PHE HB3 1 25 LYS H 0.000 . 4.760 4.627 4.466 4.658 . 0 0 "[ . 1 . 2]" 1
182 1 24 PHE QD 1 25 LYS H 0.000 . 7.620 4.335 3.795 4.683 . 0 0 "[ . 1 . 2]" 1
183 1 24 PHE QD 1 25 LYS QD 0.000 . 8.500 6.078 5.384 7.259 . 0 0 "[ . 1 . 2]" 1
184 1 25 LYS H 1 25 LYS QD 0.000 . 6.130 4.722 3.745 5.304 . 0 0 "[ . 1 . 2]" 1
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