NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
|
|
387740 |
1mm4   |
5557 | cing | recoord | 4-filtered-FRED | Wattos | check | violation | distance |
data_1mm4
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 89
_Distance_constraint_stats_list.Viol_total 14.817
_Distance_constraint_stats_list.Viol_max 0.038
_Distance_constraint_stats_list.Viol_rms 0.0024
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0003
_Distance_constraint_stats_list.Viol_average_violations_only 0.0083
_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 3 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 4 ASP 0.521 0.038 5 0 "[ . 1 . 2]"
1 5 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 6 TRP 0.521 0.038 5 0 "[ . 1 . 2]"
1 7 MET 0.000 0.000 . 0 "[ . 1 . 2]"
1 8 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 9 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 10 PHE 0.000 0.000 . 0 "[ . 1 . 2]"
1 11 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
1 13 ASN 0.000 0.000 . 0 "[ . 1 . 2]"
1 14 ILE 0.000 0.000 . 0 "[ . 1 . 2]"
1 15 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 16 GLN 0.000 0.000 . 0 "[ . 1 . 2]"
1 17 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 18 TRP 0.000 0.000 . 0 "[ . 1 . 2]"
1 19 GLN 0.000 0.000 . 0 "[ . 1 . 2]"
1 20 GLN 0.000 0.000 . 0 "[ . 1 . 2]"
1 22 GLU 0.002 0.001 18 0 "[ . 1 . 2]"
1 23 HIS 0.000 0.000 . 0 "[ . 1 . 2]"
1 24 TYR 0.000 0.000 . 0 "[ . 1 . 2]"
1 25 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
1 26 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 27 TYR 0.002 0.002 8 0 "[ . 1 . 2]"
1 28 ILE 0.000 0.000 . 0 "[ . 1 . 2]"
1 30 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 31 ILE 0.000 0.000 . 0 "[ . 1 . 2]"
1 35 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 36 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
1 38 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 39 TYR 0.000 0.000 . 0 "[ . 1 . 2]"
1 40 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
1 45 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
1 46 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
1 52 TRP 0.001 0.001 10 0 "[ . 1 . 2]"
1 54 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 55 GLY 0.002 0.002 8 0 "[ . 1 . 2]"
1 56 PHE 0.002 0.001 5 0 "[ . 1 . 2]"
1 57 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 58 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 59 SER 0.002 0.001 18 0 "[ . 1 . 2]"
1 60 ARG 0.012 0.004 12 0 "[ . 1 . 2]"
1 61 TRP 0.000 0.000 . 0 "[ . 1 . 2]"
1 62 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
1 63 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 64 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 65 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 66 ASN 0.000 0.000 . 0 "[ . 1 . 2]"
1 67 TRP 0.001 0.001 17 0 "[ . 1 . 2]"
1 68 HIS 0.012 0.004 12 0 "[ . 1 . 2]"
1 69 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 70 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 71 TYR 0.030 0.015 18 0 "[ . 1 . 2]"
1 72 ALA 0.002 0.001 5 0 "[ . 1 . 2]"
1 73 MET 0.000 0.000 . 0 "[ . 1 . 2]"
1 74 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 75 PHE 0.000 0.000 . 0 "[ . 1 . 2]"
1 76 LYS 0.001 0.001 10 0 "[ . 1 . 2]"
1 77 ASP 0.020 0.020 18 0 "[ . 1 . 2]"
1 78 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 79 TRP 0.101 0.022 7 0 "[ . 1 . 2]"
1 80 ASN 0.000 0.000 . 0 "[ . 1 . 2]"
1 81 LYS 0.122 0.022 7 0 "[ . 1 . 2]"
1 83 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 85 ILE 0.000 0.000 . 0 "[ . 1 . 2]"
1 86 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 87 GLY 0.030 0.015 18 0 "[ . 1 . 2]"
1 88 TYR 0.000 0.000 . 0 "[ . 1 . 2]"
1 89 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 90 TRP 0.005 0.001 13 0 "[ . 1 . 2]"
1 91 GLU 0.001 0.001 17 0 "[ . 1 . 2]"
1 92 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 93 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 94 TRP 0.003 0.002 12 0 "[ . 1 . 2]"
1 95 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
1 97 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 98 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 99 ASP 0.009 0.003 15 0 "[ . 1 . 2]"
1 100 GLU 0.001 0.001 1 0 "[ . 1 . 2]"
1 101 ASN 0.006 0.003 15 0 "[ . 1 . 2]"
1 102 PHE 0.004 0.002 15 0 "[ . 1 . 2]"
1 103 HIS 0.003 0.002 12 0 "[ . 1 . 2]"
1 104 LEU 0.003 0.002 12 0 "[ . 1 . 2]"
1 105 GLY 0.004 0.002 19 0 "[ . 1 . 2]"
1 106 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 107 GLY 0.011 0.004 9 0 "[ . 1 . 2]"
1 108 PHE 0.005 0.001 13 0 "[ . 1 . 2]"
1 109 THR 0.001 0.001 6 0 "[ . 1 . 2]"
1 110 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 111 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 112 VAL 0.000 0.000 . 0 "[ . 1 . 2]"
1 113 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 123 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 125 VAL 0.000 0.000 . 0 "[ . 1 . 2]"
1 127 LEU 0.001 0.001 6 0 "[ . 1 . 2]"
1 129 LEU 0.011 0.004 9 0 "[ . 1 . 2]"
1 130 ALA 0.001 0.001 12 0 "[ . 1 . 2]"
1 131 SER 0.004 0.002 19 0 "[ . 1 . 2]"
1 132 VAL 0.005 0.002 16 0 "[ . 1 . 2]"
1 133 GLY 0.003 0.002 12 0 "[ . 1 . 2]"
1 134 TYR 0.000 0.000 . 0 "[ . 1 . 2]"
1 135 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 137 VAL 0.000 0.000 . 0 "[ . 1 . 2]"
1 138 THR 0.005 0.003 5 0 "[ . 1 . 2]"
1 139 PHE 0.005 0.002 16 0 "[ . 1 . 2]"
1 140 GLN 0.000 0.000 . 0 "[ . 1 . 2]"
1 141 MET 0.001 0.001 12 0 "[ . 1 . 2]"
1 142 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 155 PHE 0.000 0.000 . 0 "[ . 1 . 2]"
1 157 TRP 0.000 0.000 . 0 "[ . 1 . 2]"
1 158 MET 0.000 0.000 . 0 "[ . 1 . 2]"
1 159 ARG 0.005 0.003 5 0 "[ . 1 . 2]"
1 160 PHE 0.000 0.000 . 0 "[ . 1 . 2]"
1 162 PHE 0.000 0.000 . 0 "[ . 1 . 2]"
1 163 LEU 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 3 ALA H 1 4 ASP H 5.000 . 5.000 2.683 2.473 2.760 . 0 0 "[ . 1 . 2]" 1
2 1 3 ALA H 1 5 GLU H 6.000 . 6.000 4.711 4.576 4.762 . 0 0 "[ . 1 . 2]" 1
3 1 4 ASP H 1 5 GLU H 3.500 . 3.500 2.624 2.530 2.640 . 0 0 "[ . 1 . 2]" 1
4 1 4 ASP H 1 6 TRP H 3.500 . 3.500 3.526 3.514 3.538 0.038 5 0 "[ . 1 . 2]" 1
5 1 5 GLU H 1 6 TRP H 3.500 . 3.500 2.520 2.381 2.567 . 0 0 "[ . 1 . 2]" 1
6 1 5 GLU H 1 7 MET H 6.000 . 6.000 4.216 4.058 4.455 . 0 0 "[ . 1 . 2]" 1
7 1 5 GLU H 1 8 THR H 6.000 . 6.000 5.059 4.731 5.554 . 0 0 "[ . 1 . 2]" 1
8 1 6 TRP H 1 7 MET H 3.500 . 3.500 2.536 2.408 2.665 . 0 0 "[ . 1 . 2]" 1
9 1 6 TRP H 1 8 THR H 6.000 . 6.000 4.111 3.804 4.675 . 0 0 "[ . 1 . 2]" 1
10 1 6 TRP H 1 9 THR H 6.000 . 6.000 4.999 4.732 5.432 . 0 0 "[ . 1 . 2]" 1
11 1 7 MET H 1 8 THR H 3.500 . 3.500 2.607 2.426 2.875 . 0 0 "[ . 1 . 2]" 1
12 1 7 MET H 1 9 THR H 6.000 . 6.000 4.181 3.888 4.575 . 0 0 "[ . 1 . 2]" 1
13 1 8 THR H 1 9 THR H 3.500 . 3.500 2.702 2.578 2.828 . 0 0 "[ . 1 . 2]" 1
14 1 8 THR H 1 10 PHE H 6.000 . 6.000 4.139 3.839 4.439 . 0 0 "[ . 1 . 2]" 1
15 1 9 THR H 1 10 PHE H 3.500 . 3.500 2.606 2.420 2.743 . 0 0 "[ . 1 . 2]" 1
16 1 10 PHE H 1 11 ARG H 3.500 . 3.500 2.590 2.463 2.774 . 0 0 "[ . 1 . 2]" 1
17 1 13 ASN H 1 14 ILE H 3.500 . 3.500 2.646 2.515 2.843 . 0 0 "[ . 1 . 2]" 1
18 1 13 ASN H 1 15 ALA H 6.000 . 6.000 3.939 3.802 4.086 . 0 0 "[ . 1 . 2]" 1
19 1 14 ILE H 1 15 ALA H 3.500 . 3.500 2.598 2.486 2.737 . 0 0 "[ . 1 . 2]" 1
20 1 14 ILE H 1 16 GLN H 6.000 . 6.000 4.188 3.899 4.590 . 0 0 "[ . 1 . 2]" 1
21 1 14 ILE H 1 17 THR H 6.000 . 6.000 4.871 4.731 5.048 . 0 0 "[ . 1 . 2]" 1
22 1 15 ALA H 1 16 GLN H 3.500 . 3.500 2.624 2.481 2.855 . 0 0 "[ . 1 . 2]" 1
23 1 15 ALA H 1 17 THR H 6.000 . 6.000 4.182 3.837 4.501 . 0 0 "[ . 1 . 2]" 1
24 1 15 ALA H 1 18 TRP H 6.000 . 6.000 4.724 4.527 4.964 . 0 0 "[ . 1 . 2]" 1
25 1 16 GLN H 1 17 THR H 5.000 . 5.000 2.632 2.408 2.819 . 0 0 "[ . 1 . 2]" 1
26 1 16 GLN H 1 18 TRP H 6.000 . 6.000 3.993 3.769 4.435 . 0 0 "[ . 1 . 2]" 1
27 1 16 GLN H 1 19 GLN H 6.000 . 6.000 4.767 4.418 5.206 . 0 0 "[ . 1 . 2]" 1
28 1 17 THR H 1 18 TRP H 3.500 . 3.500 2.608 2.360 2.828 . 0 0 "[ . 1 . 2]" 1
29 1 17 THR H 1 19 GLN H 6.000 . 6.000 4.212 3.867 4.657 . 0 0 "[ . 1 . 2]" 1
30 1 17 THR H 1 20 GLN H 6.000 . 6.000 4.968 4.461 5.561 . 0 0 "[ . 1 . 2]" 1
31 1 18 TRP H 1 19 GLN H 3.500 . 3.500 2.592 2.323 2.851 . 0 0 "[ . 1 . 2]" 1
32 1 18 TRP H 1 20 GLN H 5.000 . 5.000 4.393 3.568 4.924 . 0 0 "[ . 1 . 2]" 1
33 1 19 GLN H 1 20 GLN H 3.500 . 3.500 2.753 2.352 3.133 . 0 0 "[ . 1 . 2]" 1
34 1 22 GLU H 1 23 HIS H 5.000 . 5.000 2.664 1.994 4.561 . 0 0 "[ . 1 . 2]" 1
35 1 22 GLU H 1 59 SER H 6.000 . 6.000 5.632 4.020 6.001 0.001 18 0 "[ . 1 . 2]" 1
36 1 23 HIS H 1 59 SER H 6.000 . 6.000 4.523 3.138 5.826 . 0 0 "[ . 1 . 2]" 1
37 1 24 TYR H 1 162 PHE H 6.000 . 6.000 3.449 2.878 4.075 . 0 0 "[ . 1 . 2]" 1
38 1 25 ASP H 1 57 GLY H 3.500 . 3.500 3.067 2.453 3.445 . 0 0 "[ . 1 . 2]" 1
39 1 26 LEU H 1 160 PHE H 3.500 . 3.500 2.916 2.420 3.402 . 0 0 "[ . 1 . 2]" 1
40 1 27 TYR H 1 28 ILE H 6.000 . 6.000 4.318 4.113 4.509 . 0 0 "[ . 1 . 2]" 1
41 1 27 TYR H 1 55 GLY H 3.500 . 3.500 3.108 2.575 3.502 0.002 8 0 "[ . 1 . 2]" 1
42 1 28 ILE H 1 158 MET H 5.000 . 5.000 3.664 3.119 4.502 . 0 0 "[ . 1 . 2]" 1
43 1 30 ALA H 1 31 ILE H 6.000 . 6.000 3.791 2.000 4.640 . 0 0 "[ . 1 . 2]" 1
44 1 35 ALA H 1 36 ARG H 6.000 . 6.000 3.884 2.015 4.622 . 0 0 "[ . 1 . 2]" 1
45 1 38 ALA H 1 39 TYR H 6.000 . 6.000 4.411 4.053 4.633 . 0 0 "[ . 1 . 2]" 1
46 1 39 TYR H 1 40 ASP H 6.000 . 6.000 4.390 3.893 4.635 . 0 0 "[ . 1 . 2]" 1
47 1 45 ASP H 1 46 ARG H 6.000 . 6.000 3.363 2.052 4.612 . 0 0 "[ . 1 . 2]" 1
48 1 52 TRP H 1 76 LYS H 6.000 . 6.000 5.012 2.880 6.001 0.001 10 0 "[ . 1 . 2]" 1
49 1 54 GLY H 1 74 ALA H 6.000 . 6.000 2.974 2.554 3.720 . 0 0 "[ . 1 . 2]" 1
50 1 55 GLY H 1 56 PHE H 6.000 . 6.000 4.421 4.213 4.540 . 0 0 "[ . 1 . 2]" 1
51 1 56 PHE H 1 57 GLY H 6.000 . 6.000 4.346 4.188 4.476 . 0 0 "[ . 1 . 2]" 1
52 1 56 PHE H 1 72 ALA H 3.500 . 3.500 3.085 2.589 3.501 0.001 5 0 "[ . 1 . 2]" 1
53 1 56 PHE H 1 73 MET H 6.000 . 6.000 4.920 4.283 5.402 . 0 0 "[ . 1 . 2]" 1
54 1 58 LEU H 1 70 LEU H 5.000 . 5.000 3.567 2.279 4.345 . 0 0 "[ . 1 . 2]" 1
55 1 60 ARG H 1 61 TRP H 6.000 . 6.000 4.389 4.058 4.526 . 0 0 "[ . 1 . 2]" 1
56 1 60 ARG H 1 68 HIS H 3.500 . 3.500 3.385 2.397 3.504 0.004 12 0 "[ . 1 . 2]" 1
57 1 61 TRP H 1 62 ASP H 6.000 . 6.000 4.436 3.954 4.557 . 0 0 "[ . 1 . 2]" 1
58 1 62 ASP H 1 64 LYS H 6.000 . 6.000 4.968 4.724 5.142 . 0 0 "[ . 1 . 2]" 1
59 1 62 ASP H 1 65 GLY H 6.000 . 6.000 4.761 4.326 5.318 . 0 0 "[ . 1 . 2]" 1
60 1 62 ASP H 1 66 ASN H 5.000 . 5.000 3.085 2.632 3.502 . 0 0 "[ . 1 . 2]" 1
61 1 62 ASP H 1 68 HIS H 6.000 . 6.000 4.349 3.592 5.489 . 0 0 "[ . 1 . 2]" 1
62 1 63 GLU H 1 64 LYS H 6.000 . 6.000 2.730 2.664 2.799 . 0 0 "[ . 1 . 2]" 1
63 1 63 GLU H 1 65 GLY H 6.000 . 6.000 4.504 4.265 4.592 . 0 0 "[ . 1 . 2]" 1
64 1 63 GLU H 1 66 ASN H 6.000 . 6.000 5.015 4.936 5.121 . 0 0 "[ . 1 . 2]" 1
65 1 64 LYS H 1 65 GLY H 5.000 . 5.000 2.803 2.524 2.875 . 0 0 "[ . 1 . 2]" 1
66 1 64 LYS H 1 66 ASN H 5.000 . 5.000 3.800 3.602 4.030 . 0 0 "[ . 1 . 2]" 1
67 1 65 GLY H 1 66 ASN H 5.000 . 5.000 2.637 1.992 2.805 . 0 0 "[ . 1 . 2]" 1
68 1 67 TRP H 1 68 HIS H 6.000 . 6.000 4.003 3.743 4.282 . 0 0 "[ . 1 . 2]" 1
69 1 67 TRP H 1 91 GLU H 3.500 . 3.500 3.192 2.705 3.501 0.001 17 0 "[ . 1 . 2]" 1
70 1 67 TRP H 1 93 THR H 6.000 . 6.000 5.003 3.856 5.661 . 0 0 "[ . 1 . 2]" 1
71 1 68 HIS H 1 69 GLY H 6.000 . 6.000 4.548 4.404 4.620 . 0 0 "[ . 1 . 2]" 1
72 1 68 HIS H 1 91 GLU H 6.000 . 6.000 5.052 4.673 5.374 . 0 0 "[ . 1 . 2]" 1
73 1 69 GLY H 1 70 LEU H 6.000 . 6.000 4.225 4.042 4.422 . 0 0 "[ . 1 . 2]" 1
74 1 69 GLY H 1 89 GLY H 3.500 . 3.500 3.177 2.894 3.499 . 0 0 "[ . 1 . 2]" 1
75 1 70 LEU H 1 71 TYR H 6.000 . 6.000 4.322 3.944 4.597 . 0 0 "[ . 1 . 2]" 1
76 1 71 TYR H 1 87 GLY H 3.500 . 3.500 3.445 3.115 3.515 0.015 18 0 "[ . 1 . 2]" 1
77 1 72 ALA H 1 73 MET H 6.000 . 6.000 4.163 3.913 4.495 . 0 0 "[ . 1 . 2]" 1
78 1 73 MET H 1 85 ILE H 6.000 . 6.000 3.739 2.898 4.598 . 0 0 "[ . 1 . 2]" 1
79 1 75 PHE H 1 83 GLU H 6.000 . 6.000 3.092 2.590 4.253 . 0 0 "[ . 1 . 2]" 1
80 1 77 ASP H 1 80 ASN H 6.000 . 6.000 4.847 4.090 5.485 . 0 0 "[ . 1 . 2]" 1
81 1 77 ASP H 1 81 LYS H 6.000 . 6.000 4.276 2.429 6.020 0.020 18 0 "[ . 1 . 2]" 1
82 1 78 SER H 1 79 TRP H 6.000 . 6.000 2.423 2.221 2.679 . 0 0 "[ . 1 . 2]" 1
83 1 79 TRP H 1 80 ASN H 6.000 . 6.000 2.543 1.981 3.102 . 0 0 "[ . 1 . 2]" 1
84 1 79 TRP H 1 81 LYS H 6.000 . 6.000 5.094 3.224 6.022 0.022 7 0 "[ . 1 . 2]" 1
85 1 80 ASN H 1 81 LYS H 6.000 . 6.000 3.438 1.999 4.533 . 0 0 "[ . 1 . 2]" 1
86 1 86 ALA H 1 87 GLY H 6.000 . 6.000 4.502 4.361 4.567 . 0 0 "[ . 1 . 2]" 1
87 1 86 ALA H 1 112 VAL H 5.000 . 5.000 3.693 2.797 4.146 . 0 0 "[ . 1 . 2]" 1
88 1 88 TYR H 1 89 GLY H 6.000 . 6.000 4.303 3.958 4.537 . 0 0 "[ . 1 . 2]" 1
89 1 88 TYR H 1 110 ALA H 5.000 . 5.000 3.432 3.036 4.318 . 0 0 "[ . 1 . 2]" 1
90 1 89 GLY H 1 90 TRP H 6.000 . 6.000 4.370 4.300 4.459 . 0 0 "[ . 1 . 2]" 1
91 1 90 TRP H 1 108 PHE H 3.500 . 3.500 3.407 3.116 3.501 0.001 13 0 "[ . 1 . 2]" 1
92 1 91 GLU H 1 92 SER H 6.000 . 6.000 4.378 4.276 4.519 . 0 0 "[ . 1 . 2]" 1
93 1 91 GLU H 1 108 PHE H 6.000 . 6.000 5.325 5.021 5.572 . 0 0 "[ . 1 . 2]" 1
94 1 92 SER H 1 93 THR H 6.000 . 6.000 4.293 3.963 4.529 . 0 0 "[ . 1 . 2]" 1
95 1 92 SER H 1 106 LEU H 6.000 . 6.000 3.024 2.352 3.861 . 0 0 "[ . 1 . 2]" 1
96 1 92 SER H 1 107 GLY H 6.000 . 6.000 4.788 4.536 5.147 . 0 0 "[ . 1 . 2]" 1
97 1 93 THR H 1 94 TRP H 6.000 . 6.000 4.546 4.454 4.612 . 0 0 "[ . 1 . 2]" 1
98 1 93 THR H 1 106 LEU H 6.000 . 6.000 5.337 5.053 5.559 . 0 0 "[ . 1 . 2]" 1
99 1 94 TRP H 1 95 ARG H 6.000 . 6.000 4.313 3.864 4.513 . 0 0 "[ . 1 . 2]" 1
100 1 94 TRP H 1 104 LEU H 3.500 . 3.500 3.104 2.653 3.502 0.002 12 0 "[ . 1 . 2]" 1
101 1 94 TRP H 1 105 GLY H 6.000 . 6.000 4.634 4.054 5.208 . 0 0 "[ . 1 . 2]" 1
102 1 97 LEU H 1 98 ALA H 6.000 . 6.000 3.177 1.993 4.487 . 0 0 "[ . 1 . 2]" 1
103 1 97 LEU H 1 99 ASP H 6.000 . 6.000 4.469 2.548 5.630 . 0 0 "[ . 1 . 2]" 1
104 1 98 ALA H 1 99 ASP H 3.500 . 3.500 2.677 1.998 3.500 . 0 0 "[ . 1 . 2]" 1
105 1 99 ASP H 1 100 GLU H 6.000 . 6.000 3.484 1.994 4.548 . 0 0 "[ . 1 . 2]" 1
106 1 99 ASP H 1 101 ASN H 6.000 . 6.000 4.709 2.608 6.003 0.003 15 0 "[ . 1 . 2]" 1
107 1 99 ASP H 1 102 PHE H 6.000 . 6.000 5.345 3.773 6.002 0.002 15 0 "[ . 1 . 2]" 1
108 1 100 GLU H 1 101 ASN H 3.500 . 3.500 2.538 1.958 3.501 0.001 1 0 "[ . 1 . 2]" 1
109 1 100 GLU H 1 102 PHE H 6.000 . 6.000 4.352 3.066 5.592 . 0 0 "[ . 1 . 2]" 1
110 1 101 ASN H 1 102 PHE H 3.500 . 3.500 2.558 1.992 3.249 . 0 0 "[ . 1 . 2]" 1
111 1 102 PHE H 1 103 HIS H 6.000 . 6.000 4.420 3.993 4.630 . 0 0 "[ . 1 . 2]" 1
112 1 103 HIS H 1 104 LEU H 6.000 . 6.000 4.434 4.280 4.540 . 0 0 "[ . 1 . 2]" 1
113 1 103 HIS H 1 133 GLY H 3.500 . 3.500 3.178 2.755 3.502 0.002 12 0 "[ . 1 . 2]" 1
114 1 103 HIS H 1 134 TYR H 6.000 . 6.000 5.219 4.849 5.508 . 0 0 "[ . 1 . 2]" 1
115 1 103 HIS H 1 135 GLY H 6.000 . 6.000 5.460 4.501 5.955 . 0 0 "[ . 1 . 2]" 1
116 1 104 LEU H 1 105 GLY H 6.000 . 6.000 4.222 3.990 4.512 . 0 0 "[ . 1 . 2]" 1
117 1 104 LEU H 1 133 GLY H 6.000 . 6.000 5.045 4.207 5.455 . 0 0 "[ . 1 . 2]" 1
118 1 105 GLY H 1 106 LEU H 6.000 . 6.000 4.397 4.280 4.527 . 0 0 "[ . 1 . 2]" 1
119 1 105 GLY H 1 131 SER H 3.500 . 3.500 3.233 2.860 3.502 0.002 19 0 "[ . 1 . 2]" 1
120 1 105 GLY H 1 132 VAL H 6.000 . 6.000 5.068 4.770 5.359 . 0 0 "[ . 1 . 2]" 1
121 1 106 LEU H 1 107 GLY H 6.000 . 6.000 4.331 4.079 4.487 . 0 0 "[ . 1 . 2]" 1
122 1 106 LEU H 1 131 SER H 6.000 . 6.000 4.739 4.019 5.549 . 0 0 "[ . 1 . 2]" 1
123 1 107 GLY H 1 108 PHE H 6.000 . 6.000 4.340 4.248 4.385 . 0 0 "[ . 1 . 2]" 1
124 1 107 GLY H 1 129 LEU H 3.500 . 3.500 3.387 3.063 3.504 0.004 9 0 "[ . 1 . 2]" 1
125 1 108 PHE H 1 109 THR H 6.000 . 6.000 4.438 4.163 4.569 . 0 0 "[ . 1 . 2]" 1
126 1 109 THR H 1 110 ALA H 6.000 . 6.000 4.320 4.119 4.483 . 0 0 "[ . 1 . 2]" 1
127 1 109 THR H 1 127 LEU H 3.500 . 3.500 3.165 2.787 3.501 0.001 6 0 "[ . 1 . 2]" 1
128 1 111 GLY H 1 125 VAL H 6.000 . 6.000 2.853 2.451 3.308 . 0 0 "[ . 1 . 2]" 1
129 1 113 THR H 1 123 LEU H 6.000 . 6.000 2.506 2.053 3.069 . 0 0 "[ . 1 . 2]" 1
130 1 130 ALA H 1 141 MET H 3.500 . 3.500 2.909 2.206 3.501 0.001 12 0 "[ . 1 . 2]" 1
131 1 131 SER H 1 132 VAL H 6.000 . 6.000 4.291 3.960 4.503 . 0 0 "[ . 1 . 2]" 1
132 1 132 VAL H 1 133 GLY H 6.000 . 6.000 4.214 4.100 4.356 . 0 0 "[ . 1 . 2]" 1
133 1 132 VAL H 1 139 PHE H 3.500 . 3.500 3.419 3.066 3.502 0.002 16 0 "[ . 1 . 2]" 1
134 1 133 GLY H 1 134 TYR H 6.000 . 6.000 4.354 4.268 4.398 . 0 0 "[ . 1 . 2]" 1
135 1 133 GLY H 1 139 PHE H 6.000 . 6.000 4.724 4.082 5.550 . 0 0 "[ . 1 . 2]" 1
136 1 134 TYR H 1 135 GLY H 6.000 . 6.000 4.288 4.053 4.607 . 0 0 "[ . 1 . 2]" 1
137 1 134 TYR H 1 137 VAL H 5.000 . 5.000 4.432 4.056 4.671 . 0 0 "[ . 1 . 2]" 1
138 1 134 TYR H 1 139 PHE H 6.000 . 6.000 4.467 3.495 5.066 . 0 0 "[ . 1 . 2]" 1
139 1 135 GLY H 1 137 VAL H 6.000 . 6.000 4.827 4.102 5.200 . 0 0 "[ . 1 . 2]" 1
140 1 137 VAL H 1 138 THR H 6.000 . 6.000 4.403 4.033 4.575 . 0 0 "[ . 1 . 2]" 1
141 1 138 THR H 1 139 PHE H 6.000 . 6.000 4.316 4.021 4.544 . 0 0 "[ . 1 . 2]" 1
142 1 138 THR H 1 159 ARG H 3.500 . 3.500 3.330 2.880 3.503 0.003 5 0 "[ . 1 . 2]" 1
143 1 139 PHE H 1 140 GLN H 6.000 . 6.000 4.470 4.323 4.619 . 0 0 "[ . 1 . 2]" 1
144 1 140 GLN H 1 157 TRP H 5.000 . 5.000 3.097 2.563 3.745 . 0 0 "[ . 1 . 2]" 1
145 1 140 GLN H 1 159 ARG H 6.000 . 6.000 4.592 3.831 5.220 . 0 0 "[ . 1 . 2]" 1
146 1 142 THR H 1 155 PHE H 5.000 . 5.000 3.254 2.761 4.160 . 0 0 "[ . 1 . 2]" 1
147 1 162 PHE H 1 163 LEU H 6.000 . 6.000 4.416 4.143 4.559 . 0 0 "[ . 1 . 2]" 1
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