NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
380420 |
1ien   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1ien
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 181
_Distance_constraint_stats_list.Viol_count 457
_Distance_constraint_stats_list.Viol_total 586.158
_Distance_constraint_stats_list.Viol_max 0.222
_Distance_constraint_stats_list.Viol_rms 0.0273
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0081
_Distance_constraint_stats_list.Viol_average_violations_only 0.0641
_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 PHE 3.572 0.198 19 0 "[ . 1 . 2]"
1 2 ASN 6.353 0.205 8 0 "[ . 1 . 2]"
1 3 TRP 7.577 0.205 8 0 "[ . 1 . 2]"
1 4 ARG 5.144 0.198 19 0 "[ . 1 . 2]"
1 5 CYS 3.632 0.138 15 0 "[ . 1 . 2]"
1 6 CYS 2.491 0.159 17 0 "[ . 1 . 2]"
1 7 LEU 0.220 0.053 7 0 "[ . 1 . 2]"
1 8 ILE 0.489 0.053 7 0 "[ . 1 . 2]"
1 9 PRO 2.523 0.122 11 0 "[ . 1 . 2]"
1 10 ALA 1.316 0.098 20 0 "[ . 1 . 2]"
1 11 CYS 2.514 0.155 18 0 "[ . 1 . 2]"
1 12 ARG 3.728 0.164 15 0 "[ . 1 . 2]"
1 13 ARG 1.344 0.164 15 0 "[ . 1 . 2]"
1 14 ASN 0.099 0.049 18 0 "[ . 1 . 2]"
1 15 HIS 0.447 0.053 17 0 "[ . 1 . 2]"
1 16 LYS 2.131 0.127 1 0 "[ . 1 . 2]"
1 17 LYS 3.196 0.222 11 0 "[ . 1 . 2]"
1 18 PHE 3.417 0.203 16 0 "[ . 1 . 2]"
1 19 CYS 7.209 0.222 11 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 PHE HA 1 2 ASN H 0.000 . 3.500 3.541 3.525 3.558 0.058 18 0 "[ . 1 . 2]" 1
2 1 1 PHE HA 1 4 ARG HA 0.000 . 6.000 6.131 6.086 6.198 0.198 19 0 "[ . 1 . 2]" 1
3 1 1 PHE HB2 1 2 ASN H 0.000 . 3.500 3.495 3.454 3.556 0.056 9 0 "[ . 1 . 2]" 1
4 1 1 PHE HB3 1 2 ASN H 0.000 . 3.500 1.981 1.912 2.101 . 0 0 "[ . 1 . 2]" 1
5 1 1 PHE QD 1 2 ASN H 0.000 . 5.500 2.307 1.976 3.253 . 0 0 "[ . 1 . 2]" 1
6 1 1 PHE QD 1 3 TRP HA 0.000 . 7.000 5.297 4.887 5.749 . 0 0 "[ . 1 . 2]" 1
7 1 1 PHE QD 1 5 CYS HB2 0.000 . 7.000 3.283 2.464 4.425 . 0 0 "[ . 1 . 2]" 1
8 1 1 PHE QD 1 5 CYS HB3 0.000 . 7.000 4.259 2.752 5.684 . 0 0 "[ . 1 . 2]" 1
9 1 1 PHE QE 1 3 TRP HA 0.000 . 5.500 4.791 4.353 5.225 . 0 0 "[ . 1 . 2]" 1
10 1 1 PHE QE 1 5 CYS HB2 0.000 . 7.000 2.861 2.343 3.866 . 0 0 "[ . 1 . 2]" 1
11 1 1 PHE QE 1 5 CYS HB3 0.000 . 7.000 3.134 2.414 4.043 . 0 0 "[ . 1 . 2]" 1
12 1 1 PHE QE 1 15 HIS HB2 0.000 . 7.000 5.081 3.389 6.522 . 0 0 "[ . 1 . 2]" 1
13 1 1 PHE QE 1 15 HIS HB3 0.000 . 7.000 4.873 3.039 6.280 . 0 0 "[ . 1 . 2]" 1
14 1 1 PHE HZ 1 3 TRP HA 0.000 . 6.000 5.624 5.239 5.783 . 0 0 "[ . 1 . 2]" 1
15 1 1 PHE HZ 1 5 CYS HB2 0.000 . 7.000 3.873 2.066 5.445 . 0 0 "[ . 1 . 2]" 1
16 1 1 PHE HZ 1 5 CYS HB3 0.000 . 7.000 3.544 2.696 4.445 . 0 0 "[ . 1 . 2]" 1
17 1 1 PHE HZ 1 15 HIS HB2 0.000 . 6.000 4.753 3.185 5.987 . 0 0 "[ . 1 . 2]" 1
18 1 1 PHE HZ 1 15 HIS HB3 0.000 . 6.000 4.258 2.595 5.948 . 0 0 "[ . 1 . 2]" 1
19 1 2 ASN H 1 3 TRP H 0.000 . 6.000 4.553 4.523 4.610 . 0 0 "[ . 1 . 2]" 1
20 1 2 ASN H 1 4 ARG H 0.000 . 6.000 4.683 4.567 4.898 . 0 0 "[ . 1 . 2]" 1
21 1 2 ASN H 1 5 CYS H 0.000 . 6.000 5.478 4.845 6.042 0.042 9 0 "[ . 1 . 2]" 1
22 1 2 ASN HA 1 3 TRP H 0.000 . 2.700 2.833 2.748 2.905 0.205 8 0 "[ . 1 . 2]" 1
23 1 2 ASN HA 1 3 TRP HD1 0.000 . 5.000 5.062 5.044 5.130 0.130 19 0 "[ . 1 . 2]" 1
24 1 2 ASN HA 1 3 TRP HH2 0.000 . 6.000 6.073 6.040 6.142 0.142 19 0 "[ . 1 . 2]" 1
25 1 2 ASN HA 1 4 ARG H 0.000 . 5.000 4.172 4.096 4.311 . 0 0 "[ . 1 . 2]" 1
26 1 2 ASN QB 1 3 TRP H 0.000 . 4.500 1.785 1.739 2.031 . 0 0 "[ . 1 . 2]" 1
27 1 3 TRP H 1 3 TRP QB 0.000 . 3.500 2.999 2.968 3.024 . 0 0 "[ . 1 . 2]" 1
28 1 3 TRP H 1 3 TRP HE1 0.000 . 6.000 4.217 4.081 4.308 . 0 0 "[ . 1 . 2]" 1
29 1 3 TRP H 1 3 TRP HE3 0.000 . 3.500 2.544 2.489 2.637 . 0 0 "[ . 1 . 2]" 1
30 1 3 TRP H 1 4 ARG H 0.000 . 3.500 2.451 2.112 2.793 . 0 0 "[ . 1 . 2]" 1
31 1 3 TRP HA 1 3 TRP HE3 0.000 . 5.000 4.237 4.165 4.306 . 0 0 "[ . 1 . 2]" 1
32 1 3 TRP HA 1 4 ARG H 0.000 . 3.500 3.208 3.054 3.356 . 0 0 "[ . 1 . 2]" 1
33 1 3 TRP HA 1 5 CYS H 0.000 . 3.500 3.550 3.324 3.605 0.105 15 0 "[ . 1 . 2]" 1
34 1 3 TRP HB2 1 4 ARG H 0.000 . 5.000 3.839 3.380 4.139 . 0 0 "[ . 1 . 2]" 1
35 1 3 TRP HB3 1 4 ARG H 0.000 . 5.000 4.595 4.373 4.710 . 0 0 "[ . 1 . 2]" 1
36 1 3 TRP HE3 1 4 ARG H 0.000 . 6.000 2.923 2.439 3.284 . 0 0 "[ . 1 . 2]" 1
37 1 3 TRP HE3 1 4 ARG HA 0.000 . 3.500 3.548 3.509 3.603 0.103 8 0 "[ . 1 . 2]" 1
38 1 3 TRP HE3 1 7 LEU HG 0.000 . 6.000 5.051 4.016 6.004 0.004 14 0 "[ . 1 . 2]" 1
39 1 3 TRP HZ2 1 4 ARG H 0.000 . 7.000 6.748 6.369 7.032 0.032 18 0 "[ . 1 . 2]" 1
40 1 4 ARG H 1 4 ARG QB 0.000 . 3.500 2.397 2.046 2.558 . 0 0 "[ . 1 . 2]" 1
41 1 4 ARG H 1 5 CYS H 0.000 . 3.500 2.605 2.459 2.809 . 0 0 "[ . 1 . 2]" 1
42 1 4 ARG HA 1 5 CYS H 0.000 . 3.500 3.425 3.363 3.471 . 0 0 "[ . 1 . 2]" 1
43 1 4 ARG HA 1 6 CYS H 0.000 . 5.000 4.342 3.747 4.961 . 0 0 "[ . 1 . 2]" 1
44 1 4 ARG HA 1 7 LEU H 0.000 . 6.000 3.778 3.330 4.225 . 0 0 "[ . 1 . 2]" 1
45 1 4 ARG HA 1 7 LEU QB 0.000 . 6.000 3.692 2.825 4.452 . 0 0 "[ . 1 . 2]" 1
46 1 4 ARG HA 1 7 LEU HG 0.000 . 3.500 3.115 2.106 3.541 0.041 4 0 "[ . 1 . 2]" 1
47 1 4 ARG HA 1 8 ILE MD 0.000 . 6.500 4.704 3.657 5.319 . 0 0 "[ . 1 . 2]" 1
48 1 4 ARG HB2 1 5 CYS H 0.000 . 3.500 2.872 2.487 3.638 0.138 15 0 "[ . 1 . 2]" 1
49 1 4 ARG HB3 1 5 CYS H 0.000 . 3.500 3.365 2.426 3.623 0.123 6 0 "[ . 1 . 2]" 1
50 1 4 ARG QG 1 5 CYS H 0.000 . 6.000 4.085 3.740 4.608 . 0 0 "[ . 1 . 2]" 1
51 1 5 CYS H 1 6 CYS H 0.000 . 5.000 2.515 2.161 2.895 . 0 0 "[ . 1 . 2]" 1
52 1 5 CYS H 1 8 ILE MD 0.000 . 6.500 4.460 3.386 5.409 . 0 0 "[ . 1 . 2]" 1
53 1 5 CYS HA 1 6 CYS H 0.000 . 3.500 3.474 3.396 3.522 0.022 2 0 "[ . 1 . 2]" 1
54 1 5 CYS HA 1 7 LEU H 0.000 . 6.000 3.904 3.565 4.648 . 0 0 "[ . 1 . 2]" 1
55 1 5 CYS HA 1 8 ILE H 0.000 . 5.000 3.275 2.776 3.809 . 0 0 "[ . 1 . 2]" 1
56 1 5 CYS HA 1 8 ILE MD 0.000 . 6.500 2.555 2.004 3.854 . 0 0 "[ . 1 . 2]" 1
57 1 5 CYS HA 1 11 CYS H 0.000 . 6.000 5.326 4.722 6.036 0.036 15 0 "[ . 1 . 2]" 1
58 1 5 CYS HA 1 11 CYS HB2 0.000 . 5.000 3.633 3.066 4.239 . 0 0 "[ . 1 . 2]" 1
59 1 5 CYS HA 1 11 CYS HB3 0.000 . 5.000 3.085 2.186 4.110 . 0 0 "[ . 1 . 2]" 1
60 1 5 CYS HB2 1 6 CYS H 0.000 . 3.500 3.503 3.234 3.602 0.102 7 0 "[ . 1 . 2]" 1
61 1 5 CYS HB2 1 6 CYS HA 0.000 . 6.000 5.422 4.985 5.606 . 0 0 "[ . 1 . 2]" 1
62 1 5 CYS HB2 1 7 LEU H 0.000 . 6.000 5.383 5.091 5.896 . 0 0 "[ . 1 . 2]" 1
63 1 5 CYS HB3 1 6 CYS H 0.000 . 3.500 2.694 2.191 3.506 0.006 16 0 "[ . 1 . 2]" 1
64 1 5 CYS HB3 1 6 CYS HA 0.000 . 6.000 4.104 3.998 4.215 . 0 0 "[ . 1 . 2]" 1
65 1 5 CYS HB3 1 7 LEU H 0.000 . 6.000 4.835 4.649 5.107 . 0 0 "[ . 1 . 2]" 1
66 1 6 CYS HA 1 7 LEU H 0.000 . 5.000 3.463 3.359 3.582 . 0 0 "[ . 1 . 2]" 1
67 1 6 CYS HA 1 12 ARG HA 0.000 . 3.500 3.130 2.504 3.577 0.077 14 0 "[ . 1 . 2]" 1
68 1 6 CYS HA 1 19 CYS HB2 0.000 . 5.000 4.420 2.962 5.159 0.159 17 0 "[ . 1 . 2]" 1
69 1 6 CYS HA 1 19 CYS HB3 0.000 . 5.000 4.423 2.633 5.100 0.100 3 0 "[ . 1 . 2]" 1
70 1 6 CYS HB2 1 7 LEU H 0.000 . 5.000 3.609 2.713 4.161 . 0 0 "[ . 1 . 2]" 1
71 1 6 CYS HB2 1 19 CYS HA 0.000 . 6.000 4.549 2.118 6.051 0.051 6 0 "[ . 1 . 2]" 1
72 1 6 CYS HB2 1 19 CYS HB2 0.000 . 6.000 3.956 2.666 5.414 . 0 0 "[ . 1 . 2]" 1
73 1 6 CYS HB2 1 19 CYS HB3 0.000 . 6.000 3.776 2.320 5.490 . 0 0 "[ . 1 . 2]" 1
74 1 6 CYS HB3 1 7 LEU H 0.000 . 5.000 3.166 2.445 4.139 . 0 0 "[ . 1 . 2]" 1
75 1 6 CYS HB3 1 19 CYS HA 0.000 . 6.000 5.170 3.428 6.105 0.105 16 0 "[ . 1 . 2]" 1
76 1 6 CYS HB3 1 19 CYS HB2 0.000 . 6.000 4.374 3.587 5.717 . 0 0 "[ . 1 . 2]" 1
77 1 6 CYS HB3 1 19 CYS HB3 0.000 . 6.000 4.163 2.580 5.526 . 0 0 "[ . 1 . 2]" 1
78 1 7 LEU H 1 8 ILE H 0.000 . 2.700 2.395 2.242 2.585 . 0 0 "[ . 1 . 2]" 1
79 1 7 LEU HA 1 8 ILE H 0.000 . 3.500 3.452 3.233 3.553 0.053 7 0 "[ . 1 . 2]" 1
80 1 7 LEU QB 1 8 ILE H 0.000 . 4.500 2.970 2.516 3.896 . 0 0 "[ . 1 . 2]" 1
81 1 8 ILE H 1 8 ILE HB 0.000 . 2.700 2.568 2.465 2.707 0.007 11 0 "[ . 1 . 2]" 1
82 1 8 ILE H 1 11 CYS H 0.000 . 6.000 4.870 4.518 5.111 . 0 0 "[ . 1 . 2]" 1
83 1 8 ILE H 1 12 ARG H 0.000 . 6.000 4.359 3.967 4.543 . 0 0 "[ . 1 . 2]" 1
84 1 8 ILE HA 1 9 PRO HB2 0.000 . 6.000 5.624 5.581 5.654 . 0 0 "[ . 1 . 2]" 1
85 1 8 ILE HA 1 9 PRO HB3 0.000 . 6.000 4.897 4.748 4.987 . 0 0 "[ . 1 . 2]" 1
86 1 8 ILE HA 1 9 PRO HD2 0.000 . 2.700 2.512 2.359 2.719 0.019 1 0 "[ . 1 . 2]" 1
87 1 8 ILE HA 1 9 PRO HD3 0.000 . 2.700 2.149 2.031 2.261 . 0 0 "[ . 1 . 2]" 1
88 1 8 ILE HA 1 9 PRO HG2 0.000 . 5.000 4.571 4.484 4.647 . 0 0 "[ . 1 . 2]" 1
89 1 8 ILE HA 1 9 PRO HG3 0.000 . 5.000 4.362 4.255 4.449 . 0 0 "[ . 1 . 2]" 1
90 1 8 ILE HA 1 10 ALA H 0.000 . 5.000 4.157 4.012 4.416 . 0 0 "[ . 1 . 2]" 1
91 1 8 ILE HB 1 10 ALA H 0.000 . 6.000 4.351 3.899 4.794 . 0 0 "[ . 1 . 2]" 1
92 1 8 ILE HB 1 11 CYS H 0.000 . 3.500 3.071 2.624 3.508 0.008 6 0 "[ . 1 . 2]" 1
93 1 8 ILE HB 1 11 CYS HA 0.000 . 5.000 4.754 4.369 4.991 . 0 0 "[ . 1 . 2]" 1
94 1 8 ILE HB 1 11 CYS HB2 0.000 . 2.700 2.623 2.202 2.745 0.045 8 0 "[ . 1 . 2]" 1
95 1 8 ILE HB 1 11 CYS HB3 0.000 . 2.700 2.375 2.051 2.722 0.022 12 0 "[ . 1 . 2]" 1
96 1 8 ILE HB 1 12 ARG H 0.000 . 5.000 3.602 2.986 4.012 . 0 0 "[ . 1 . 2]" 1
97 1 8 ILE MD 1 10 ALA H 0.000 . 7.500 5.347 4.784 6.063 . 0 0 "[ . 1 . 2]" 1
98 1 8 ILE MD 1 11 CYS HB2 0.000 . 5.500 3.658 3.084 4.665 . 0 0 "[ . 1 . 2]" 1
99 1 8 ILE MG 1 9 PRO HG2 0.000 . 5.000 3.436 3.259 3.608 . 0 0 "[ . 1 . 2]" 1
100 1 8 ILE MG 1 9 PRO HG3 0.000 . 5.000 4.141 4.103 4.159 . 0 0 "[ . 1 . 2]" 1
101 1 8 ILE MG 1 10 ALA H 0.000 . 6.500 2.108 1.836 2.503 . 0 0 "[ . 1 . 2]" 1
102 1 8 ILE MG 1 11 CYS H 0.000 . 4.300 2.390 2.072 2.807 . 0 0 "[ . 1 . 2]" 1
103 1 8 ILE MG 1 11 CYS HA 0.000 . 6.000 4.424 4.189 4.764 . 0 0 "[ . 1 . 2]" 1
104 1 8 ILE MG 1 11 CYS HB2 0.000 . 4.500 2.925 2.465 3.559 . 0 0 "[ . 1 . 2]" 1
105 1 8 ILE MG 1 12 ARG H 0.000 . 5.500 3.876 3.548 4.435 . 0 0 "[ . 1 . 2]" 1
106 1 9 PRO HA 1 12 ARG H 0.000 . 3.500 3.555 3.441 3.622 0.122 11 0 "[ . 1 . 2]" 1
107 1 9 PRO QB 1 10 ALA H 0.000 . 4.500 3.025 2.839 3.164 . 0 0 "[ . 1 . 2]" 1
108 1 9 PRO HD2 1 10 ALA H 0.000 . 3.500 2.282 2.166 2.394 . 0 0 "[ . 1 . 2]" 1
109 1 9 PRO HD3 1 10 ALA H 0.000 . 3.500 3.566 3.539 3.598 0.098 20 0 "[ . 1 . 2]" 1
110 1 9 PRO QG 1 10 ALA H 0.000 . 4.500 2.194 2.000 2.469 . 0 0 "[ . 1 . 2]" 1
111 1 10 ALA H 1 11 CYS H 0.000 . 3.500 2.694 2.492 2.840 . 0 0 "[ . 1 . 2]" 1
112 1 10 ALA H 1 12 ARG H 0.000 . 6.000 4.322 4.081 4.629 . 0 0 "[ . 1 . 2]" 1
113 1 10 ALA HA 1 11 CYS H 0.000 . 6.500 3.396 3.219 3.498 . 0 0 "[ . 1 . 2]" 1
114 1 10 ALA MB 1 11 CYS H 0.000 . 4.300 3.010 2.659 3.380 . 0 0 "[ . 1 . 2]" 1
115 1 10 ALA MB 1 11 CYS HA 0.000 . 6.500 4.085 3.926 4.276 . 0 0 "[ . 1 . 2]" 1
116 1 10 ALA MB 1 12 ARG H 0.000 . 7.500 4.801 4.543 5.143 . 0 0 "[ . 1 . 2]" 1
117 1 11 CYS H 1 12 ARG H 0.000 . 2.700 2.147 1.866 2.520 . 0 0 "[ . 1 . 2]" 1
118 1 11 CYS H 1 13 ARG H 0.000 . 3.500 3.487 3.051 3.579 0.079 20 0 "[ . 1 . 2]" 1
119 1 11 CYS HA 1 12 ARG H 0.000 . 5.000 3.502 3.438 3.552 . 0 0 "[ . 1 . 2]" 1
120 1 11 CYS HA 1 14 ASN H 0.000 . 5.000 3.478 3.133 3.861 . 0 0 "[ . 1 . 2]" 1
121 1 11 CYS HA 1 14 ASN QB 0.000 . 6.000 3.146 2.228 4.545 . 0 0 "[ . 1 . 2]" 1
122 1 11 CYS HA 1 15 HIS HD2 0.000 . 6.000 4.462 2.412 6.042 0.042 6 0 "[ . 1 . 2]" 1
123 1 11 CYS HB2 1 12 ARG H 0.000 . 3.500 3.579 3.528 3.655 0.155 18 0 "[ . 1 . 2]" 1
124 1 11 CYS HB2 1 13 ARG H 0.000 . 6.000 5.440 5.198 5.783 . 0 0 "[ . 1 . 2]" 1
125 1 11 CYS HB3 1 12 ARG H 0.000 . 3.500 2.369 2.071 2.592 . 0 0 "[ . 1 . 2]" 1
126 1 11 CYS HB3 1 13 ARG H 0.000 . 6.000 4.675 4.368 4.851 . 0 0 "[ . 1 . 2]" 1
127 1 12 ARG H 1 13 ARG H 0.000 . 2.700 2.652 2.496 2.778 0.078 2 0 "[ . 1 . 2]" 1
128 1 12 ARG H 1 14 ASN H 0.000 . 6.000 4.216 3.795 4.684 . 0 0 "[ . 1 . 2]" 1
129 1 12 ARG HA 1 13 ARG H 0.000 . 3.500 3.452 3.379 3.505 0.005 15 0 "[ . 1 . 2]" 1
130 1 12 ARG HA 1 14 ASN H 0.000 . 6.000 4.155 3.725 4.764 . 0 0 "[ . 1 . 2]" 1
131 1 12 ARG HA 1 15 HIS H 0.000 . 6.000 3.306 2.687 3.849 . 0 0 "[ . 1 . 2]" 1
132 1 12 ARG QB 1 13 ARG H 0.000 . 4.500 3.192 2.616 3.713 . 0 0 "[ . 1 . 2]" 1
133 1 12 ARG QD 1 13 ARG H 0.000 . 7.000 3.299 2.534 4.410 . 0 0 "[ . 1 . 2]" 1
134 1 12 ARG HD2 1 13 ARG HA 0.000 . 5.000 3.761 2.457 5.164 0.164 15 0 "[ . 1 . 2]" 1
135 1 12 ARG HD3 1 13 ARG HA 0.000 . 5.000 3.930 2.374 5.090 0.090 9 0 "[ . 1 . 2]" 1
136 1 13 ARG H 1 14 ASN H 0.000 . 3.500 2.539 2.360 2.759 . 0 0 "[ . 1 . 2]" 1
137 1 13 ARG HA 1 14 ASN HA 0.000 . 6.000 4.756 4.637 4.897 . 0 0 "[ . 1 . 2]" 1
138 1 13 ARG HA 1 15 HIS H 0.000 . 5.000 4.076 3.687 4.846 . 0 0 "[ . 1 . 2]" 1
139 1 13 ARG HA 1 16 LYS H 0.000 . 5.000 4.465 3.747 5.050 0.050 9 0 "[ . 1 . 2]" 1
140 1 13 ARG QB 1 14 ASN H 0.000 . 4.500 2.841 2.095 3.806 . 0 0 "[ . 1 . 2]" 1
141 1 13 ARG QG 1 14 ASN H 0.000 . 6.000 3.368 1.914 4.434 . 0 0 "[ . 1 . 2]" 1
142 1 13 ARG QG 1 15 HIS H 0.000 . 6.000 4.899 3.808 5.412 . 0 0 "[ . 1 . 2]" 1
143 1 14 ASN H 1 15 HIS H 0.000 . 2.700 2.443 2.077 2.716 0.016 6 0 "[ . 1 . 2]" 1
144 1 14 ASN H 1 16 LYS H 0.000 . 6.000 4.474 3.947 5.057 . 0 0 "[ . 1 . 2]" 1
145 1 14 ASN HA 1 15 HIS H 0.000 . 3.500 3.381 3.208 3.549 0.049 18 0 "[ . 1 . 2]" 1
146 1 14 ASN QB 1 15 HIS H 0.000 . 4.500 3.089 2.310 3.754 . 0 0 "[ . 1 . 2]" 1
147 1 14 ASN QB 1 15 HIS HA 0.000 . 6.000 4.473 4.049 4.824 . 0 0 "[ . 1 . 2]" 1
148 1 15 HIS H 1 16 LYS H 0.000 . 2.700 2.576 2.127 2.753 0.053 17 0 "[ . 1 . 2]" 1
149 1 15 HIS H 1 16 LYS HA 0.000 . 6.000 4.287 3.926 4.784 . 0 0 "[ . 1 . 2]" 1
150 1 15 HIS HA 1 16 LYS H 0.000 . 3.500 3.011 2.563 3.535 0.035 18 0 "[ . 1 . 2]" 1
151 1 15 HIS HA 1 17 LYS H 0.000 . 5.000 4.053 3.242 4.976 . 0 0 "[ . 1 . 2]" 1
152 1 15 HIS HA 1 18 PHE H 0.000 . 5.000 3.800 3.018 4.966 . 0 0 "[ . 1 . 2]" 1
153 1 15 HIS HB2 1 16 LYS H 0.000 . 5.000 3.764 1.857 4.611 . 0 0 "[ . 1 . 2]" 1
154 1 15 HIS HB2 1 18 PHE H 0.000 . 6.000 4.282 2.496 5.543 . 0 0 "[ . 1 . 2]" 1
155 1 15 HIS HB2 1 18 PHE QD 0.000 . 6.500 4.233 2.812 5.323 . 0 0 "[ . 1 . 2]" 1
156 1 15 HIS HB3 1 16 LYS H 0.000 . 5.000 4.020 1.834 4.651 . 0 0 "[ . 1 . 2]" 1
157 1 15 HIS HB3 1 18 PHE H 0.000 . 6.000 4.096 2.231 5.498 . 0 0 "[ . 1 . 2]" 1
158 1 15 HIS HB3 1 18 PHE QD 0.000 . 6.500 3.774 2.499 5.483 . 0 0 "[ . 1 . 2]" 1
159 1 16 LYS H 1 16 LYS HA 0.000 . 2.700 2.597 2.300 2.827 0.127 1 0 "[ . 1 . 2]" 1
160 1 16 LYS H 1 17 LYS H 0.000 . 3.500 3.165 2.474 3.579 0.079 15 0 "[ . 1 . 2]" 1
161 1 16 LYS H 1 18 PHE H 0.000 . 6.000 3.851 3.432 4.875 . 0 0 "[ . 1 . 2]" 1
162 1 16 LYS HA 1 17 LYS H 0.000 . 3.500 3.482 3.208 3.544 0.044 8 0 "[ . 1 . 2]" 1
163 1 16 LYS HA 1 19 CYS H 0.000 . 6.000 4.164 3.560 5.101 . 0 0 "[ . 1 . 2]" 1
164 1 16 LYS HA 1 19 CYS HB2 0.000 . 6.000 5.019 3.142 6.068 0.068 20 0 "[ . 1 . 2]" 1
165 1 16 LYS HA 1 19 CYS HB3 0.000 . 6.000 5.254 4.260 6.012 0.012 17 0 "[ . 1 . 2]" 1
166 1 16 LYS QB 1 17 LYS H 0.000 . 3.700 2.492 1.898 3.417 . 0 0 "[ . 1 . 2]" 1
167 1 17 LYS H 1 18 PHE H 0.000 . 2.700 2.391 1.699 2.738 0.038 1 0 "[ . 1 . 2]" 1
168 1 17 LYS H 1 18 PHE HB2 0.000 . 6.000 4.432 3.754 4.855 . 0 0 "[ . 1 . 2]" 1
169 1 17 LYS H 1 18 PHE HB3 0.000 . 6.000 4.800 4.174 5.230 . 0 0 "[ . 1 . 2]" 1
170 1 17 LYS H 1 19 CYS H 0.000 . 5.000 3.938 3.255 4.372 . 0 0 "[ . 1 . 2]" 1
171 1 17 LYS HA 1 18 PHE H 0.000 . 3.500 3.395 3.277 3.477 . 0 0 "[ . 1 . 2]" 1
172 1 17 LYS HA 1 19 CYS H 0.000 . 3.500 3.625 3.563 3.722 0.222 11 0 "[ . 1 . 2]" 1
173 1 17 LYS QB 1 18 PHE H 0.000 . 6.000 3.171 2.408 3.742 . 0 0 "[ . 1 . 2]" 1
174 1 17 LYS QG 1 18 PHE H 0.000 . 6.000 3.479 2.086 4.822 . 0 0 "[ . 1 . 2]" 1
175 1 18 PHE H 1 18 PHE HB2 0.000 . 2.700 2.327 2.186 2.477 . 0 0 "[ . 1 . 2]" 1
176 1 18 PHE H 1 18 PHE HB3 0.000 . 2.700 2.667 2.540 2.782 0.082 18 0 "[ . 1 . 2]" 1
177 1 18 PHE H 1 19 CYS HA 0.000 . 6.000 5.170 5.010 5.357 . 0 0 "[ . 1 . 2]" 1
178 1 18 PHE HA 1 19 CYS H 0.000 . 3.500 3.375 3.320 3.435 . 0 0 "[ . 1 . 2]" 1
179 1 18 PHE HB2 1 19 CYS H 0.000 . 3.500 3.655 3.576 3.703 0.203 16 0 "[ . 1 . 2]" 1
180 1 18 PHE HB3 1 19 CYS H 0.000 . 3.500 2.676 2.524 2.852 . 0 0 "[ . 1 . 2]" 1
181 1 18 PHE QD 1 19 CYS H 0.000 . 6.000 3.946 3.689 4.406 . 0 0 "[ . 1 . 2]" 1
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