NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
387479 |
1mfs   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1mfs
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 150
_Distance_constraint_stats_list.Viol_count 235
_Distance_constraint_stats_list.Viol_total 15.199
_Distance_constraint_stats_list.Viol_max 0.037
_Distance_constraint_stats_list.Viol_rms 0.0010
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0001
_Distance_constraint_stats_list.Viol_average_violations_only 0.0022
_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 13 VAL 0.009 0.007 13 0 "[ . 1 . 2 . 3]"
1 14 LYS 0.001 0.001 17 0 "[ . 1 . 2 . 3]"
1 15 CYS 0.009 0.002 10 0 "[ . 1 . 2 . 3]"
1 16 PHE 0.002 0.002 13 0 "[ . 1 . 2 . 3]"
1 17 ASN 0.002 0.002 13 0 "[ . 1 . 2 . 3]"
1 18 CYS 0.002 0.001 4 0 "[ . 1 . 2 . 3]"
1 19 GLY 0.006 0.002 10 0 "[ . 1 . 2 . 3]"
1 20 LYS 0.002 0.001 5 0 "[ . 1 . 2 . 3]"
1 21 GLU 0.001 0.001 12 0 "[ . 1 . 2 . 3]"
1 22 GLY 0.012 0.007 13 0 "[ . 1 . 2 . 3]"
1 23 HIS 0.005 0.003 13 0 "[ . 1 . 2 . 3]"
1 24 ILE 0.000 0.000 12 0 "[ . 1 . 2 . 3]"
1 25 ALA 0.001 0.001 16 0 "[ . 1 . 2 . 3]"
1 26 LYS 0.002 0.001 21 0 "[ . 1 . 2 . 3]"
1 27 ASN 0.002 0.001 21 0 "[ . 1 . 2 . 3]"
1 28 CYS 0.002 0.001 16 0 "[ . 1 . 2 . 3]"
1 30 ALA 0.027 0.005 22 0 "[ . 1 . 2 . 3]"
1 31 PRO 0.027 0.005 22 0 "[ . 1 . 2 . 3]"
1 35 GLY 0.014 0.005 24 0 "[ . 1 . 2 . 3]"
1 36 CYS 0.157 0.006 14 0 "[ . 1 . 2 . 3]"
1 37 TRP 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 38 LYS 0.024 0.002 9 0 "[ . 1 . 2 . 3]"
1 39 CYS 0.015 0.002 9 0 "[ . 1 . 2 . 3]"
1 40 GLY 0.151 0.006 14 0 "[ . 1 . 2 . 3]"
1 41 LYS 0.003 0.001 30 0 "[ . 1 . 2 . 3]"
1 42 GLU 0.014 0.005 24 0 "[ . 1 . 2 . 3]"
1 43 GLY 0.001 0.001 8 0 "[ . 1 . 2 . 3]"
1 44 HIS 0.005 0.001 30 0 "[ . 1 . 2 . 3]"
1 45 GLN 0.005 0.001 24 0 "[ . 1 . 2 . 3]"
1 46 MET 0.045 0.011 2 0 "[ . 1 . 2 . 3]"
1 47 LYS 0.005 0.001 24 0 "[ . 1 . 2 . 3]"
1 48 ASP 0.008 0.001 24 0 "[ . 1 . 2 . 3]"
1 49 CYS 0.245 0.037 3 0 "[ . 1 . 2 . 3]"
1 51 GLU 0.162 0.037 3 0 "[ . 1 . 2 . 3]"
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 13 VAL HA 1 13 VAL HB . . 2.700 2.465 2.346 2.655 . 0 0 "[ . 1 . 2 . 3]" 1
2 1 13 VAL HB 1 14 LYS H . . 2.700 2.476 1.949 2.701 0.001 17 0 "[ . 1 . 2 . 3]" 1
3 1 13 VAL MG2 1 22 GLY H . . 5.500 3.206 2.016 4.423 . 0 0 "[ . 1 . 2 . 3]" 1
4 1 13 VAL MG2 1 23 HIS H . . 5.500 3.328 2.139 4.449 . 0 0 "[ . 1 . 2 . 3]" 1
5 1 13 VAL O 1 22 GLY H . . 2.000 1.988 1.927 2.007 0.007 13 0 "[ . 1 . 2 . 3]" 1
6 1 13 VAL O 1 22 GLY N . . 3.000 2.905 2.701 2.987 . 0 0 "[ . 1 . 2 . 3]" 1
7 1 14 LYS HA 1 14 LYS HB2 . . 2.700 2.407 2.288 2.597 . 0 0 "[ . 1 . 2 . 3]" 1
8 1 14 LYS HA 1 14 LYS HB3 . . 2.700 2.483 2.310 2.631 . 0 0 "[ . 1 . 2 . 3]" 1
9 1 14 LYS HA 1 15 CYS H . . 2.700 2.224 2.177 2.289 . 0 0 "[ . 1 . 2 . 3]" 1
10 1 14 LYS HA 1 21 GLU HA . . 3.300 2.027 1.994 2.169 . 0 0 "[ . 1 . 2 . 3]" 1
11 1 15 CYS H 1 15 CYS HB2 . . 2.700 2.634 2.464 2.701 0.001 10 0 "[ . 1 . 2 . 3]" 1
12 1 15 CYS H 1 15 CYS HB3 . . 2.700 2.416 2.370 2.481 . 0 0 "[ . 1 . 2 . 3]" 1
13 1 15 CYS H 1 20 LYS O . . 2.000 1.895 1.799 2.000 . 5 0 "[ . 1 . 2 . 3]" 1
14 1 15 CYS HA 1 15 CYS HB2 . . 2.700 2.429 2.393 2.461 . 0 0 "[ . 1 . 2 . 3]" 1
15 1 15 CYS HA 1 16 PHE H . . 2.700 2.222 2.220 2.228 . 0 0 "[ . 1 . 2 . 3]" 1
16 1 15 CYS HA 1 24 ILE HA . . 3.300 2.237 2.000 2.895 . 0 0 "[ . 1 . 2 . 3]" 1
17 1 15 CYS HA 1 25 ALA H . . 5.000 2.795 2.569 3.126 . 0 0 "[ . 1 . 2 . 3]" 1
18 1 15 CYS HB2 1 23 HIS H . . 5.000 3.455 3.178 3.792 . 0 0 "[ . 1 . 2 . 3]" 1
19 1 15 CYS HB2 1 23 HIS HD2 . . 3.300 3.072 2.596 3.288 . 0 0 "[ . 1 . 2 . 3]" 1
20 1 15 CYS HB3 1 18 CYS H . . 3.300 3.245 3.113 3.300 . 0 0 "[ . 1 . 2 . 3]" 1
21 1 15 CYS HB3 1 19 GLY H . . 3.300 2.758 2.661 2.893 . 0 0 "[ . 1 . 2 . 3]" 1
22 1 15 CYS HB3 1 20 LYS H . . 2.700 2.342 2.033 2.700 0.000 10 0 "[ . 1 . 2 . 3]" 1
23 1 15 CYS N 1 20 LYS O . . 3.000 2.850 2.728 2.973 . 0 0 "[ . 1 . 2 . 3]" 1
24 1 15 CYS O 1 19 GLY H . . 2.000 2.000 1.998 2.002 0.002 10 0 "[ . 1 . 2 . 3]" 1
25 1 15 CYS O 1 19 GLY N . . 3.000 2.701 2.698 2.714 . 0 0 "[ . 1 . 2 . 3]" 1
26 1 15 CYS SG 1 17 ASN H . . 2.550 2.440 2.325 2.531 . 0 0 "[ . 1 . 2 . 3]" 1
27 1 15 CYS SG 1 17 ASN N . . 3.550 3.368 3.250 3.465 . 0 0 "[ . 1 . 2 . 3]" 1
28 1 15 CYS SG 1 18 CYS H . . 2.550 2.515 2.362 2.551 0.001 4 0 "[ . 1 . 2 . 3]" 1
29 1 15 CYS SG 1 18 CYS N . . 3.550 3.443 3.310 3.525 . 0 0 "[ . 1 . 2 . 3]" 1
30 1 16 PHE H 1 16 PHE HB2 . . 2.700 2.100 1.949 2.566 . 0 0 "[ . 1 . 2 . 3]" 1
31 1 16 PHE H 1 17 ASN H . . 3.300 2.662 2.540 2.751 . 0 0 "[ . 1 . 2 . 3]" 1
32 1 16 PHE H 1 25 ALA MB . . 5.500 2.346 1.969 2.847 . 0 0 "[ . 1 . 2 . 3]" 1
33 1 16 PHE HA 1 17 ASN H . . 3.300 3.209 3.139 3.302 0.002 13 0 "[ . 1 . 2 . 3]" 1
34 1 16 PHE HB2 1 25 ALA MB . . 3.800 2.904 2.502 3.042 . 0 0 "[ . 1 . 2 . 3]" 1
35 1 17 ASN H 1 17 ASN HB2 . . 2.700 2.646 2.489 2.700 . 0 0 "[ . 1 . 2 . 3]" 1
36 1 17 ASN H 1 17 ASN HB3 . . 2.700 2.597 2.499 2.697 . 0 0 "[ . 1 . 2 . 3]" 1
37 1 17 ASN H 1 18 CYS H . . 2.700 2.161 2.065 2.380 . 0 0 "[ . 1 . 2 . 3]" 1
38 1 17 ASN H 1 25 ALA MB . . 3.800 2.684 2.449 3.008 . 0 0 "[ . 1 . 2 . 3]" 1
39 1 17 ASN HA 1 17 ASN HB2 . . 2.700 2.581 2.532 2.640 . 0 0 "[ . 1 . 2 . 3]" 1
40 1 17 ASN HB2 1 25 ALA MB . . 3.800 2.101 1.911 2.522 . 0 0 "[ . 1 . 2 . 3]" 1
41 1 17 ASN HB3 1 17 ASN HD21 . . 2.700 2.353 2.102 2.700 . 18 0 "[ . 1 . 2 . 3]" 1
42 1 17 ASN HB3 1 18 CYS H . . 2.700 2.452 2.177 2.582 . 0 0 "[ . 1 . 2 . 3]" 1
43 1 18 CYS H 1 18 CYS HB3 . . 3.300 3.036 2.902 3.086 . 0 0 "[ . 1 . 2 . 3]" 1
44 1 18 CYS H 1 19 GLY H . . 2.700 1.976 1.901 2.124 . 0 0 "[ . 1 . 2 . 3]" 1
45 1 18 CYS HA 1 18 CYS HB2 . . 2.700 2.481 2.454 2.546 . 0 0 "[ . 1 . 2 . 3]" 1
46 1 18 CYS HA 1 18 CYS HB3 . . 2.700 2.369 2.316 2.393 . 0 0 "[ . 1 . 2 . 3]" 1
47 1 18 CYS HB3 1 30 ALA MB . . 5.500 3.510 2.441 4.459 . 0 0 "[ . 1 . 2 . 3]" 1
48 1 18 CYS SG 1 20 LYS H . . 2.550 2.475 2.273 2.550 0.000 5 0 "[ . 1 . 2 . 3]" 1
49 1 18 CYS SG 1 20 LYS N . . 3.550 3.367 3.250 3.528 . 0 0 "[ . 1 . 2 . 3]" 1
50 1 19 GLY H 1 19 GLY HA2 . . 2.700 2.354 2.318 2.403 . 0 0 "[ . 1 . 2 . 3]" 1
51 1 19 GLY H 1 20 LYS H . . 2.700 2.167 2.015 2.424 . 0 0 "[ . 1 . 2 . 3]" 1
52 1 20 LYS H 1 20 LYS HB2 . . 2.700 2.329 2.110 2.537 . 0 0 "[ . 1 . 2 . 3]" 1
53 1 20 LYS HA 1 21 GLU H . . 2.700 2.238 2.178 2.460 . 0 0 "[ . 1 . 2 . 3]" 1
54 1 20 LYS HB2 1 23 HIS HE1 . . 3.300 2.845 2.001 3.301 0.001 5 0 "[ . 1 . 2 . 3]" 1
55 1 20 LYS HB3 1 23 HIS HE1 . . 3.300 2.602 2.000 3.267 . 0 0 "[ . 1 . 2 . 3]" 1
56 1 21 GLU H 1 21 GLU HB3 . . 2.700 2.656 2.398 2.701 0.001 12 0 "[ . 1 . 2 . 3]" 1
57 1 21 GLU HA 1 21 GLU HB2 . . 2.700 2.460 2.356 2.535 . 0 0 "[ . 1 . 2 . 3]" 1
58 1 21 GLU HA 1 21 GLU HB3 . . 2.700 2.481 2.407 2.600 . 0 0 "[ . 1 . 2 . 3]" 1
59 1 21 GLU HA 1 22 GLY H . . 2.700 2.279 2.203 2.436 . 0 0 "[ . 1 . 2 . 3]" 1
60 1 22 GLY H 1 23 HIS H . . 2.700 2.316 1.902 2.703 0.003 13 0 "[ . 1 . 2 . 3]" 1
61 1 23 HIS HB2 1 23 HIS HD2 . . 3.300 2.775 2.735 2.900 . 0 0 "[ . 1 . 2 . 3]" 1
62 1 23 HIS HB2 1 24 ILE H . . 2.700 2.395 2.044 2.699 . 0 0 "[ . 1 . 2 . 3]" 1
63 1 23 HIS HD2 1 28 CYS HA . . 3.300 2.205 2.000 2.854 . 0 0 "[ . 1 . 2 . 3]" 1
64 1 23 HIS HD2 1 28 CYS HB2 . . 3.300 3.212 2.865 3.301 0.001 10 0 "[ . 1 . 2 . 3]" 1
65 1 24 ILE H 1 24 ILE HG12 . . 2.700 2.044 1.950 2.324 . 0 0 "[ . 1 . 2 . 3]" 1
66 1 24 ILE HA 1 24 ILE HB . . 2.700 2.516 2.321 2.671 . 0 0 "[ . 1 . 2 . 3]" 1
67 1 24 ILE HB 1 25 ALA H . . 2.700 2.464 2.353 2.695 . 0 0 "[ . 1 . 2 . 3]" 1
68 1 24 ILE HG13 1 27 ASN H . . 5.000 2.048 1.950 2.532 . 0 0 "[ . 1 . 2 . 3]" 1
69 1 24 ILE O 1 27 ASN H . . 2.000 1.924 1.836 2.000 0.000 12 0 "[ . 1 . 2 . 3]" 1
70 1 24 ILE O 1 27 ASN N . . 3.000 2.753 2.701 2.830 . 0 0 "[ . 1 . 2 . 3]" 1
71 1 25 ALA H 1 25 ALA MB . . 3.200 2.086 1.932 2.160 . 0 0 "[ . 1 . 2 . 3]" 1
72 1 25 ALA HA 1 28 CYS HB2 . . 2.700 2.072 2.000 2.184 . 0 0 "[ . 1 . 2 . 3]" 1
73 1 25 ALA MB 1 26 LYS HA . . 5.500 3.838 3.725 3.901 . 0 0 "[ . 1 . 2 . 3]" 1
74 1 25 ALA O 1 28 CYS H . . 2.000 1.957 1.840 2.001 0.001 16 0 "[ . 1 . 2 . 3]" 1
75 1 25 ALA O 1 28 CYS N . . 3.000 2.874 2.761 2.964 . 0 0 "[ . 1 . 2 . 3]" 1
76 1 26 LYS HB3 1 27 ASN H . . 3.300 3.281 3.071 3.301 0.001 21 0 "[ . 1 . 2 . 3]" 1
77 1 27 ASN H 1 27 ASN HB2 . . 3.300 2.511 2.285 2.798 . 0 0 "[ . 1 . 2 . 3]" 1
78 1 27 ASN H 1 28 CYS H . . 2.700 2.513 2.366 2.700 0.000 13 0 "[ . 1 . 2 . 3]" 1
79 1 27 ASN HA 1 28 CYS H . . 3.300 3.064 2.902 3.162 . 0 0 "[ . 1 . 2 . 3]" 1
80 1 28 CYS H 1 28 CYS HB2 . . 2.700 2.590 2.467 2.700 . 0 0 "[ . 1 . 2 . 3]" 1
81 1 28 CYS H 1 28 CYS HB3 . . 2.700 2.532 2.393 2.652 . 0 0 "[ . 1 . 2 . 3]" 1
82 1 28 CYS HA 1 28 CYS HB2 . . 2.700 2.496 2.405 2.555 . 0 0 "[ . 1 . 2 . 3]" 1
83 1 30 ALA HA 1 31 PRO HD2 . . 2.700 2.330 2.185 2.705 0.005 22 0 "[ . 1 . 2 . 3]" 1
84 1 30 ALA HA 1 31 PRO HD3 . . 2.700 2.243 1.992 2.663 . 0 0 "[ . 1 . 2 . 3]" 1
85 1 35 GLY QA 1 36 CYS H . . 2.700 2.249 2.168 2.333 . 0 0 "[ . 1 . 2 . 3]" 1
86 1 35 GLY HA2 1 42 GLU HA . . 3.300 2.723 1.999 3.305 0.005 24 0 "[ . 1 . 2 . 3]" 1
87 1 35 GLY HA3 1 42 GLU HA . . 3.300 2.276 1.997 3.298 . 0 0 "[ . 1 . 2 . 3]" 1
88 1 36 CYS H 1 36 CYS HB2 . . 2.700 2.432 2.309 2.692 . 0 0 "[ . 1 . 2 . 3]" 1
89 1 36 CYS H 1 36 CYS HB3 . . 2.700 2.567 2.515 2.661 . 0 0 "[ . 1 . 2 . 3]" 1
90 1 36 CYS H 1 41 LYS O . . 2.000 1.893 1.800 2.001 0.001 30 0 "[ . 1 . 2 . 3]" 1
91 1 36 CYS HA 1 36 CYS HB2 . . 2.700 2.486 2.446 2.500 . 0 0 "[ . 1 . 2 . 3]" 1
92 1 36 CYS HA 1 37 TRP H . . 2.700 2.221 2.219 2.225 . 0 0 "[ . 1 . 2 . 3]" 1
93 1 36 CYS HA 1 45 GLN HA . . 3.300 2.773 2.000 3.300 0.000 4 0 "[ . 1 . 2 . 3]" 1
94 1 36 CYS HA 1 46 MET H . . 5.000 3.951 3.082 4.808 . 0 0 "[ . 1 . 2 . 3]" 1
95 1 36 CYS HB2 1 44 HIS H . . 5.000 3.838 3.154 4.622 . 0 0 "[ . 1 . 2 . 3]" 1
96 1 36 CYS HB2 1 44 HIS HD2 . . 3.300 2.795 2.150 3.301 0.001 11 0 "[ . 1 . 2 . 3]" 1
97 1 36 CYS HB3 1 39 CYS H . . 3.300 2.989 2.886 3.047 . 0 0 "[ . 1 . 2 . 3]" 1
98 1 36 CYS HB3 1 40 GLY H . . 3.300 2.776 2.690 2.889 . 0 0 "[ . 1 . 2 . 3]" 1
99 1 36 CYS HB3 1 41 LYS H . . 2.700 2.328 1.950 2.697 . 0 0 "[ . 1 . 2 . 3]" 1
100 1 36 CYS N 1 41 LYS O . . 3.000 2.783 2.699 2.968 . 0 0 "[ . 1 . 2 . 3]" 1
101 1 36 CYS O 1 40 GLY H . . 2.000 2.005 2.004 2.006 0.006 14 0 "[ . 1 . 2 . 3]" 1
102 1 36 CYS O 1 40 GLY N . . 3.000 2.733 2.701 2.745 . 0 0 "[ . 1 . 2 . 3]" 1
103 1 36 CYS SG 1 38 LYS H . . 2.550 2.505 2.342 2.552 0.002 30 0 "[ . 1 . 2 . 3]" 1
104 1 36 CYS SG 1 38 LYS N . . 3.550 3.419 3.250 3.467 . 0 0 "[ . 1 . 2 . 3]" 1
105 1 37 TRP H 1 37 TRP HB2 . . 2.700 2.314 2.143 2.671 . 0 0 "[ . 1 . 2 . 3]" 1
106 1 37 TRP H 1 38 LYS H . . 3.300 2.571 2.553 2.577 . 0 0 "[ . 1 . 2 . 3]" 1
107 1 37 TRP HA 1 38 LYS H . . 3.300 3.169 3.162 3.185 . 0 0 "[ . 1 . 2 . 3]" 1
108 1 38 LYS H 1 38 LYS HB2 . . 2.700 2.678 2.626 2.700 . 17 0 "[ . 1 . 2 . 3]" 1
109 1 38 LYS H 1 38 LYS HB3 . . 2.700 2.694 2.656 2.702 0.002 15 0 "[ . 1 . 2 . 3]" 1
110 1 38 LYS H 1 39 CYS H . . 2.700 2.090 2.069 2.124 . 0 0 "[ . 1 . 2 . 3]" 1
111 1 38 LYS HA 1 38 LYS HB2 . . 2.700 2.577 2.557 2.588 . 0 0 "[ . 1 . 2 . 3]" 1
112 1 38 LYS HB3 1 39 CYS H . . 2.700 2.693 2.643 2.702 0.002 9 0 "[ . 1 . 2 . 3]" 1
113 1 39 CYS H 1 39 CYS HB3 . . 3.300 3.077 3.024 3.155 . 0 0 "[ . 1 . 2 . 3]" 1
114 1 39 CYS H 1 40 GLY H . . 2.700 1.897 1.895 1.898 . 0 0 "[ . 1 . 2 . 3]" 1
115 1 39 CYS HA 1 39 CYS HB2 . . 2.700 2.490 2.460 2.530 . 0 0 "[ . 1 . 2 . 3]" 1
116 1 39 CYS HA 1 39 CYS HB3 . . 2.700 2.362 2.329 2.388 . 0 0 "[ . 1 . 2 . 3]" 1
117 1 39 CYS SG 1 41 LYS H . . 2.550 2.454 2.317 2.550 0.000 24 0 "[ . 1 . 2 . 3]" 1
118 1 39 CYS SG 1 41 LYS N . . 3.550 3.392 3.274 3.512 . 0 0 "[ . 1 . 2 . 3]" 1
119 1 40 GLY H 1 40 GLY HA2 . . 2.700 2.321 2.299 2.348 . 0 0 "[ . 1 . 2 . 3]" 1
120 1 40 GLY H 1 41 LYS H . . 2.700 2.327 2.164 2.498 . 0 0 "[ . 1 . 2 . 3]" 1
121 1 41 LYS H 1 41 LYS HB2 . . 2.700 2.239 2.058 2.450 . 0 0 "[ . 1 . 2 . 3]" 1
122 1 41 LYS HA 1 42 GLU H . . 2.700 2.202 2.177 2.344 . 0 0 "[ . 1 . 2 . 3]" 1
123 1 41 LYS HB2 1 44 HIS HE1 . . 3.300 2.520 2.000 3.195 . 0 0 "[ . 1 . 2 . 3]" 1
124 1 41 LYS HB3 1 44 HIS HE1 . . 3.300 2.690 2.032 3.301 0.001 30 0 "[ . 1 . 2 . 3]" 1
125 1 42 GLU H 1 42 GLU HB3 . . 2.700 2.634 2.477 2.699 . 0 0 "[ . 1 . 2 . 3]" 1
126 1 42 GLU HA 1 42 GLU HB2 . . 2.700 2.452 2.359 2.521 . 0 0 "[ . 1 . 2 . 3]" 1
127 1 42 GLU HA 1 42 GLU HB3 . . 2.700 2.489 2.419 2.597 . 0 0 "[ . 1 . 2 . 3]" 1
128 1 42 GLU HA 1 43 GLY H . . 2.700 2.375 2.203 2.676 . 0 0 "[ . 1 . 2 . 3]" 1
129 1 43 GLY H 1 44 HIS H . . 2.700 2.534 1.984 2.701 0.001 8 0 "[ . 1 . 2 . 3]" 1
130 1 44 HIS HB2 1 44 HIS HD2 . . 3.300 2.990 2.826 3.172 . 0 0 "[ . 1 . 2 . 3]" 1
131 1 44 HIS HB2 1 45 GLN H . . 2.700 2.478 2.039 2.701 0.001 30 0 "[ . 1 . 2 . 3]" 1
132 1 44 HIS HD2 1 49 CYS HA . . 3.300 2.530 2.000 3.299 . 0 0 "[ . 1 . 2 . 3]" 1
133 1 44 HIS HD2 1 49 CYS HB2 . . 3.300 2.887 2.408 3.301 0.001 24 0 "[ . 1 . 2 . 3]" 1
134 1 45 GLN H 1 46 MET H . . 5.000 4.426 4.308 4.552 . 0 0 "[ . 1 . 2 . 3]" 1
135 1 45 GLN QB 1 46 MET H . . 2.700 2.108 1.937 2.435 . 0 0 "[ . 1 . 2 . 3]" 1
136 1 45 GLN O 1 48 ASP H . . 2.000 1.940 1.799 2.001 0.001 24 0 "[ . 1 . 2 . 3]" 1
137 1 45 GLN O 1 48 ASP N . . 3.000 2.777 2.699 2.847 . 0 0 "[ . 1 . 2 . 3]" 1
138 1 46 MET HA 1 49 CYS HB2 . . 5.500 2.010 1.993 2.097 . 0 0 "[ . 1 . 2 . 3]" 1
139 1 46 MET O 1 49 CYS H . . 2.000 1.998 1.918 2.011 0.011 2 0 "[ . 1 . 2 . 3]" 1
140 1 46 MET O 1 49 CYS N . . 3.000 2.952 2.847 2.994 . 0 0 "[ . 1 . 2 . 3]" 1
141 1 47 LYS HB3 1 48 ASP H . . 3.300 3.219 2.626 3.301 0.001 24 0 "[ . 1 . 2 . 3]" 1
142 1 48 ASP H 1 48 ASP HB2 . . 3.300 2.673 2.309 3.261 . 0 0 "[ . 1 . 2 . 3]" 1
143 1 48 ASP H 1 49 CYS H . . 2.700 2.368 2.183 2.700 0.000 22 0 "[ . 1 . 2 . 3]" 1
144 1 48 ASP HA 1 49 CYS H . . 3.300 3.033 2.808 3.171 . 0 0 "[ . 1 . 2 . 3]" 1
145 1 49 CYS H 1 49 CYS HB2 . . 2.700 2.687 2.547 2.706 0.006 14 0 "[ . 1 . 2 . 3]" 1
146 1 49 CYS H 1 49 CYS HB3 . . 2.700 2.451 2.358 2.509 . 0 0 "[ . 1 . 2 . 3]" 1
147 1 49 CYS HA 1 49 CYS HB2 . . 2.700 2.451 2.399 2.481 . 0 0 "[ . 1 . 2 . 3]" 1
148 1 49 CYS HA 1 51 GLU H . . 3.300 3.301 3.240 3.337 0.037 3 0 "[ . 1 . 2 . 3]" 1
149 1 49 CYS SG 1 51 GLU H . . 2.550 2.536 2.348 2.558 0.008 25 0 "[ . 1 . 2 . 3]" 1
150 1 49 CYS SG 1 51 GLU N . . 3.550 3.439 3.260 3.523 . 0 0 "[ . 1 . 2 . 3]" 1
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