Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
485308 | 2k1e RC | 15677 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2k1e
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 20
_NOE_completeness_stats.Residue_count 412
_NOE_completeness_stats.Total_atom_count 6332
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 2164
_NOE_completeness_stats.Use_intra_residue_restraints no
_NOE_completeness_stats.Redundancy_threshold_pct 5.0
_NOE_completeness_stats.Distance_averaging_power 1.00
_NOE_completeness_stats.Completeness_cutoff 4.00
_NOE_completeness_stats.Completeness_cumulative_pct 27.1
_NOE_completeness_stats.Constraint_unexpanded_count 3806
_NOE_completeness_stats.Constraint_count 3806
_NOE_completeness_stats.Constraint_exp_unfiltered_count 4836
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 200
_NOE_completeness_stats.Constraint_intraresidue_count 578
_NOE_completeness_stats.Constraint_surplus_count 8
_NOE_completeness_stats.Constraint_observed_count 3020
_NOE_completeness_stats.Constraint_expected_count 4828
_NOE_completeness_stats.Constraint_matched_count 1309
_NOE_completeness_stats.Constraint_unmatched_count 1711
_NOE_completeness_stats.Constraint_exp_nonobs_count 3519
_NOE_completeness_stats.Details
;
A detailed methodology description is available at:
http://nmr.cmbi.ru.nl/~jd/wattos/doc/Wattos/Soup/Constraint/dc_completeness.html
Please note that the contributions in ambiguous restraints are considered
separate 'restraints' for the sets defined below.
The cut off for all statistics except those in the by-shell table is
given below by the above tag: _NOE_completeness_stats.Completeness_cutoff
Description of the tags in this list:
* 1 * Administrative tag
* 2 * Administrative tag
* 3 * Administrative tag
* 4 * Number of models
* 5 * Number of residues
* 6 * Number of atoms
* 7 * Standard set name of observable atom definitions
see: Doreleijers et al., J.Biomol.NMR 14, 123-132 (1999).
* 8 * Observable atom(group)s
* 9 * Include intra residue restraints
* 10 * Surplus threshold for determining redundant restraints
* 11 * Power for averaging the distance over models
* 12 * Up to what distance are NOEs expected
* 13 * Cumulative completeness percentage
* 14 * Number of unexpanded restraints in restraint list.
* 15 * Number of restraints in restraint list. Set U
* 16 * Expected restraints based on criteria in list. Set V
Set V differs from set B only if intra residue restraints are analyzed.
* 17 * Exceptional restraints, i.e. with an unknown atom.Set E
* 18 * Not observable NOEs with e.g. hydroxyl Ser HG. Set O
Even though restraints with these atom types might have been observed they are
excluded from the analysis.
* 19 * Intra-residue restraints if not to be analyzed. Set I
* 20 * Surplus like double restraints. Set S
* 21 * Observed restraints. Set A = U - (E u O u I u S)
* 22 * Expected restraints based on criteria as in A. Set B = V - (I u S)
* 23 * Observed restraints matched to the expected. Set M = A n B
* 24 * Observed restraints that were not expected. Set C = A - M
* 25 * Expected restraints that were not observed. Set D = B - M
* 26 * This tag
Description of the tags in the class table:
* 1 * Class of restraint. Note that 'medium-range' involves (2<=i<=4) contacts.
Possible values are: intraresidue,sequential,medium-range,long-range, and intermolecular.
* 2 * Observed restraints. Set A = U - (E u O u I u S)
* 3 * Expected restraints based on criteria as in A. Set B = V - (I u S)
* 4 * Observed restraints matched to the expected. Set M = A n B
* 5 * Completeness percentage
* 6 * Standard deviation from the average over the classes.
* 7 * Extra information
* 8 * Administrative tag
* 9 * Administrative tag
Description of the tags in the shell table.
The first row shows the lower limit of the shells requested and
The last row shows the total number of restraints over the shells.
* 1 * Description of the content of the row: edges, shell, or sums.
The value determines the meaning of the values to the nine 'Matched_shell_x' tags among others.
* 2 * Lower limit of shell of expected restraints.
* 3 * Upper limit of shell of expected restraints.
* 4 * Expected restraints based on criteria as in A. Set B = V - (I u S)
* 5 * Observed restraints matched to the expected. Set M = A n B
* 6 * Matched restraints with experimental distance in shell 1
* 7 * Matched restraints with experimental distance in shell 2
* 8 * Matched restraints with experimental distance in shell 3
* 9 * Matched restraints with experimental distance in shell 4
* 10 * Matched restraints with experimental distance in shell 5
* 11 * Matched restraints with experimental distance in shell 6
* 12 * Matched restraints with experimental distance in shell 7
* 13 * Matched restraints with experimental distance in shell 8
* 14 * Matched restraints with experimental distance in shell 9
* 15 * Matched restraints overflowing the last shell
* 16 * Completeness percentage for this shell
* 17 * Completeness percentage up to upper limit of this shell
* 18 * Administrative tag
* 19 * Administrative tag
Description of the tags in the residue table:
* 1 * Chain identifier
* 2 * Residue number
* 3 * Residue name
* 4 * Observable atom(group)s for this residue.
* 5 * Observed restraints. Set A = U - (E u O u I u S)
* 6 * Expected restraints based on criteria as in A. Set B = V - (I u S)
* 7 * Observed restraints matched to the expected. Set M = A n B
* 8 * Completeness percentage
* 9 * Standard deviation from the average over the residues.
* 10 * Extra information
* 11 * Administrative tag
* 12 * Administrative tag
;
loop_
_NOE_completeness_class.Type
_NOE_completeness_class.Constraint_observed_count
_NOE_completeness_class.Constraint_expected_count
_NOE_completeness_class.Constraint_matched_count
_NOE_completeness_class.Completeness_cumulative_pct
_NOE_completeness_class.Std_dev
_NOE_completeness_class.Details
intraresidue 0 0 0 . . "no intras"
sequential 1017 1853 736 39.7 1.2 >sigma
medium-range 746 1306 306 23.4 0.0 .
long-range 985 1200 224 18.7 -0.3 .
intermolecular 272 469 43 9.2 -1.0 .
stop_
loop_
_NOE_completeness_shell.Type
_NOE_completeness_shell.Shell_start
_NOE_completeness_shell.Shell_end
_NOE_completeness_shell.Constraint_expected_count
_NOE_completeness_shell.Constraint_matched_count
_NOE_completeness_shell.Matched_shell_1
_NOE_completeness_shell.Matched_shell_2
_NOE_completeness_shell.Matched_shell_3
_NOE_completeness_shell.Matched_shell_4
_NOE_completeness_shell.Matched_shell_5
_NOE_completeness_shell.Matched_shell_6
_NOE_completeness_shell.Matched_shell_7
_NOE_completeness_shell.Matched_shell_8
_NOE_completeness_shell.Matched_shell_9
_NOE_completeness_shell.Matched_shell_overflow
_NOE_completeness_shell.Completeness_shell_pct
_NOE_completeness_shell.Completeness_cumulative_pct
edges . . . . 2.00 2.50 3.00 3.50 4.00 4.50 5.00 5.50 . . . .
shell 0.00 2.00 7 2 0 0 0 0 0 2 0 0 . 0 28.6 28.6
shell 2.00 2.50 226 108 0 0 0 42 0 49 0 15 . 2 47.8 47.2
shell 2.50 3.00 971 285 0 0 0 93 0 145 0 45 . 2 29.4 32.8
shell 3.00 3.50 1296 356 0 0 0 61 0 118 0 161 . 16 27.5 30.0
shell 3.50 4.00 2328 558 0 0 0 16 0 166 0 355 . 21 24.0 27.1
shell 4.00 4.50 3556 552 0 0 0 4 0 103 0 391 . 54 15.5 22.2
shell 4.50 5.00 5070 407 0 0 0 4 0 31 0 295 . 77 8.0 16.9
shell 5.00 5.50 6489 268 0 0 0 0 0 13 0 142 . 113 4.1 12.7
shell 5.50 6.00 7744 252 0 0 0 0 0 4 0 80 . 168 3.3 10.1
shell 6.00 6.50 8099 113 0 0 0 0 0 0 0 14 . 99 1.4 8.1
shell 6.50 7.00 9037 61 0 0 0 0 0 0 0 2 . 59 0.7 6.6
shell 7.00 7.50 9551 41 0 0 0 0 0 0 0 0 . 41 0.4 5.5
shell 7.50 8.00 10791 8 0 0 0 0 0 0 0 0 . 8 0.1 4.6
shell 8.00 8.50 11917 1 0 0 0 0 0 0 0 0 . 1 0.0 3.9
shell 8.50 9.00 12435 1 0 0 0 0 0 0 0 0 . 1 0.0 3.4
sums . . 89517 3013 0 0 0 220 0 631 0 1,500 . 662 . .
stop_
loop_
_NOE_completeness_comp.Entity_assembly_ID
_NOE_completeness_comp.Comp_index_ID
_NOE_completeness_comp.Comp_ID
_NOE_completeness_comp.Obs_atom_count
_NOE_completeness_comp.Constraint_observed_count
_NOE_completeness_comp.Constraint_expected_count
_NOE_completeness_comp.Constraint_matched_count
_NOE_completeness_comp.Completeness_cumulative_pct
_NOE_completeness_comp.Std_dev
_NOE_completeness_comp.Details
1 1 SER 4 3 3 2 66.7 2.6 >sigma
1 2 ALA 3 14 12 9 75.0 3.2 >sigma
1 3 ASP 4 7 11 4 36.4 0.5 .
1 4 HIS 6 21 18 11 61.1 2.2 >sigma
1 5 GLU 5 19 17 12 70.6 2.9 >sigma
1 6 ARG 7 9 17 3 17.6 -0.8 .
1 7 GLU 5 18 20 5 25.0 -0.3 .
1 8 ALA 3 23 24 13 54.2 1.7 >sigma
1 9 GLN 7 9 16 5 31.3 0.1 .
1 10 LYS 7 5 18 4 22.2 -0.5 .
1 11 ALA 3 9 27 4 14.8 -1.0 >sigma
1 12 GLU 5 11 24 4 16.7 -0.9 .
1 13 GLU 5 4 15 2 13.3 -1.1 >sigma
1 14 GLU 5 7 21 3 14.3 -1.1 >sigma
1 15 LEU 7 27 56 11 19.6 -0.7 .
1 16 GLN 7 10 21 3 14.3 -1.1 >sigma
1 17 LYS 7 9 23 5 21.7 -0.5 .
1 18 VAL 5 18 35 6 17.1 -0.9 .
1 19 LEU 7 21 48 5 10.4 -1.3 >sigma
1 20 GLU 5 8 16 4 25.0 -0.3 .
1 21 GLU 5 8 18 4 22.2 -0.5 .
1 22 ALA 3 11 30 6 20.0 -0.7 .
1 23 SER 4 10 21 5 23.8 -0.4 .
1 24 LYS 7 15 18 5 27.8 -0.1 .
1 25 LYS 7 14 29 7 24.1 -0.4 .
1 26 ALA 3 35 25 13 52.0 1.6 >sigma
1 27 VAL 5 17 34 8 23.5 -0.4 .
1 28 GLU 5 11 17 6 35.3 0.4 .
1 29 ALA 3 17 24 7 29.2 -0.0 .
1 30 GLU 5 16 27 4 14.8 -1.0 >sigma
1 31 ARG 7 9 12 2 16.7 -0.9 .
1 32 GLY 3 7 6 2 33.3 0.3 .
1 33 ALA 3 18 28 12 42.9 0.9 .
1 34 PRO 5 8 14 5 35.7 0.4 .
1 35 GLY 3 6 7 6 85.7 3.9 >sigma
1 36 ALA 3 15 22 9 40.9 0.8 .
1 37 ALA 3 6 15 4 26.7 -0.2 .
1 38 LEU 7 16 43 1 2.3 -1.9 >sigma
1 39 ILE 6 12 12 2 16.7 -0.9 .
1 40 SER 4 9 16 5 31.3 0.1 .
1 41 TYR 6 3 24 1 4.2 -1.8 >sigma
1 42 PRO 5 5 15 4 26.7 -0.2 .
1 43 ASP 4 12 21 8 38.1 0.6 .
1 44 ALA 3 15 33 7 21.2 -0.6 .
1 45 ILE 6 21 35 6 17.1 -0.9 .
1 46 TRP 10 27 38 11 28.9 -0.0 .
1 47 TRP 10 24 49 12 24.5 -0.4 .
1 48 SER 4 15 27 7 25.9 -0.3 .
1 49 VAL 5 17 34 6 17.6 -0.8 .
1 50 GLU 5 14 21 6 28.6 -0.1 .
1 51 THR 4 23 31 10 32.3 0.2 .
1 52 ALA 3 47 33 12 36.4 0.5 .
1 53 THR 4 16 27 6 22.2 -0.5 .
1 54 THR 4 14 25 7 28.0 -0.1 .
1 55 VAL 5 12 25 7 28.0 -0.1 .
1 56 GLY 3 12 15 7 46.7 1.2 >sigma
1 57 TYR 6 15 25 6 24.0 -0.4 .
1 58 GLY 3 8 12 6 50.0 1.4 >sigma
1 59 ASP 4 10 13 3 23.1 -0.5 .
1 60 ARG 7 16 40 7 17.5 -0.8 .
1 61 TYR 6 11 13 4 30.8 0.1 .
1 62 PRO 5 11 25 5 20.0 -0.7 .
1 63 VAL 5 18 24 10 41.7 0.8 .
1 64 THR 4 19 20 7 35.0 0.4 .
1 65 GLU 5 16 21 9 42.9 0.9 .
1 66 GLU 5 14 24 5 20.8 -0.6 .
1 67 GLY 3 8 12 4 33.3 0.3 .
1 68 ARG 7 20 34 4 11.8 -1.2 >sigma
1 69 LYS 7 5 16 0 0.0 -2.1 >sigma
1 70 VAL 5 13 35 5 14.3 -1.1 >sigma
1 71 ALA 3 31 28 12 42.9 0.9 .
1 72 GLU 5 12 23 6 26.1 -0.2 .
1 73 GLN 7 7 18 2 11.1 -1.3 >sigma
1 74 VAL 5 19 39 5 12.8 -1.2 >sigma
1 75 MET 6 10 39 3 7.7 -1.5 >sigma
1 76 LYS 7 15 27 4 14.8 -1.0 >sigma
1 77 ALA 3 28 21 9 42.9 0.9 .
1 78 GLY 3 20 26 11 42.3 0.9 .
1 79 ILE 6 21 33 11 33.3 0.3 .
1 80 GLU 5 13 22 9 40.9 0.8 .
1 81 VAL 5 20 46 9 19.6 -0.7 .
1 82 PHE 7 18 37 7 18.9 -0.7 .
1 83 ALA 3 11 19 6 31.6 0.1 .
1 84 LEU 7 21 27 7 25.9 -0.3 .
1 85 VAL 5 24 31 12 38.7 0.6 .
1 86 THR 4 18 33 12 36.4 0.5 .
1 87 ALA 3 20 27 8 29.6 0.0 .
1 88 ALA 3 28 24 12 50.0 1.4 >sigma
1 89 LEU 7 33 35 13 37.1 0.5 .
1 90 ALA 3 21 27 10 37.0 0.5 .
1 91 THR 4 18 24 8 33.3 0.3 .
1 92 ASP 4 19 19 9 47.4 1.2 >sigma
1 93 PHE 7 16 39 7 17.9 -0.8 .
1 94 VAL 5 15 28 7 25.0 -0.3 .
1 95 ARG 7 7 18 4 22.2 -0.5 .
1 96 ARG 7 14 18 6 33.3 0.3 .
1 97 GLU 5 9 16 7 43.8 1.0 .
1 98 GLU 5 7 15 6 40.0 0.7 .
1 99 GLU 5 6 11 4 36.4 0.5 .
1 100 ARG 7 9 15 4 26.7 -0.2 .
1 101 ARG 7 10 14 4 28.6 -0.1 .
1 102 GLY 3 6 8 3 37.5 0.6 .
1 103 HIS 6 3 5 1 20.0 -0.7 .
2 1 SER 4 3 3 2 66.7 2.6 >sigma
2 2 ALA 3 14 12 9 75.0 3.2 >sigma
2 3 ASP 4 7 10 4 40.0 0.7 .
2 4 HIS 6 18 20 9 45.0 1.1 >sigma
2 5 GLU 5 18 17 10 58.8 2.0 >sigma
2 6 ARG 7 9 14 2 14.3 -1.1 >sigma
2 7 GLU 5 18 17 4 23.5 -0.4 .
2 8 ALA 3 23 24 13 54.2 1.7 >sigma
2 9 GLN 7 9 14 5 35.7 0.4 .
2 10 LYS 7 5 16 3 18.8 -0.8 .
2 11 ALA 3 9 25 4 16.0 -1.0 .
2 12 GLU 5 11 21 3 14.3 -1.1 >sigma
2 13 GLU 5 4 16 2 12.5 -1.2 >sigma
2 14 GLU 5 7 22 3 13.6 -1.1 >sigma
2 15 LEU 7 32 59 12 20.3 -0.6 .
2 16 GLN 7 10 21 3 14.3 -1.1 >sigma
2 17 LYS 7 9 21 5 23.8 -0.4 .
2 18 VAL 5 18 34 6 17.6 -0.8 .
2 19 LEU 7 21 47 4 8.5 -1.5 >sigma
2 20 GLU 5 8 19 4 21.1 -0.6 .
2 21 GLU 5 8 14 4 28.6 -0.1 .
2 22 ALA 3 11 29 6 20.7 -0.6 .
2 23 SER 4 10 23 5 21.7 -0.5 .
2 24 LYS 7 15 20 7 35.0 0.4 .
2 25 LYS 7 14 28 8 28.6 -0.1 .
2 26 ALA 3 35 26 13 50.0 1.4 >sigma
2 27 VAL 5 17 37 9 24.3 -0.4 .
2 28 GLU 5 11 20 6 30.0 0.0 .
2 29 ALA 3 17 23 7 30.4 0.1 .
2 30 GLU 5 16 29 5 17.2 -0.9 .
2 31 ARG 7 9 12 2 16.7 -0.9 .
2 32 GLY 3 7 6 2 33.3 0.3 .
2 33 ALA 3 18 30 13 43.3 1.0 .
2 34 PRO 5 8 13 5 38.5 0.6 .
2 35 GLY 3 6 7 6 85.7 3.9 >sigma
2 36 ALA 3 15 23 8 34.8 0.4 .
2 37 ALA 3 6 16 4 25.0 -0.3 .
2 38 LEU 7 16 46 3 6.5 -1.6 >sigma
2 39 ILE 6 12 15 3 20.0 -0.7 .
2 40 SER 4 9 15 5 33.3 0.3 .
2 41 TYR 6 3 21 1 4.8 -1.7 >sigma
2 42 PRO 5 5 14 4 28.6 -0.1 .
2 43 ASP 4 12 18 8 44.4 1.0 >sigma
2 44 ALA 3 15 32 7 21.9 -0.5 .
2 45 ILE 6 21 32 6 18.8 -0.8 .
2 46 TRP 10 27 33 11 33.3 0.3 .
2 47 TRP 10 24 50 12 24.0 -0.4 .
2 48 SER 4 15 28 7 25.0 -0.3 .
2 49 VAL 5 19 31 6 19.4 -0.7 .
2 50 GLU 5 15 19 7 36.8 0.5 .
2 51 THR 4 23 31 10 32.3 0.2 .
2 52 ALA 3 48 32 12 37.5 0.6 .
2 53 THR 4 18 24 6 25.0 -0.3 .
2 54 THR 4 15 24 7 29.2 -0.0 .
2 55 VAL 5 12 23 7 30.4 0.1 .
2 56 GLY 3 12 17 7 41.2 0.8 .
2 57 TYR 6 15 30 6 20.0 -0.7 .
2 58 GLY 3 8 9 5 55.6 1.8 >sigma
2 59 ASP 4 10 10 3 30.0 0.0 .
2 60 ARG 7 16 35 6 17.1 -0.9 .
2 61 TYR 6 11 13 4 30.8 0.1 .
2 62 PRO 5 11 25 5 20.0 -0.7 .
2 63 VAL 5 18 25 9 36.0 0.5 .
2 64 THR 4 19 21 8 38.1 0.6 .
2 65 GLU 5 16 23 9 39.1 0.7 .
2 66 GLU 5 14 24 5 20.8 -0.6 .
2 67 GLY 3 8 13 4 30.8 0.1 .
2 68 ARG 7 20 36 4 11.1 -1.3 >sigma
2 69 LYS 7 5 18 0 0.0 -2.1 >sigma
2 70 VAL 5 13 35 6 17.1 -0.9 .
2 71 ALA 3 31 27 12 44.4 1.0 >sigma
2 72 GLU 5 12 30 9 30.0 0.0 .
2 73 GLN 7 7 23 3 13.0 -1.2 >sigma
2 74 VAL 5 19 42 6 14.3 -1.1 >sigma
2 75 MET 6 10 44 4 9.1 -1.4 >sigma
2 76 LYS 7 15 29 4 13.8 -1.1 >sigma
2 77 ALA 3 28 21 9 42.9 0.9 .
2 78 GLY 3 21 24 11 45.8 1.1 >sigma
2 79 ILE 6 22 33 10 30.3 0.1 .
2 80 GLU 5 13 21 8 38.1 0.6 .
2 81 VAL 5 20 46 7 15.2 -1.0 >sigma
2 82 PHE 7 18 33 7 21.2 -0.6 .
2 83 ALA 3 11 18 5 27.8 -0.1 .
2 84 LEU 7 21 29 7 24.1 -0.4 .
2 85 VAL 5 24 32 12 37.5 0.6 .
2 86 THR 4 18 31 10 32.3 0.2 .
2 87 ALA 3 19 24 6 25.0 -0.3 .
2 88 ALA 3 27 25 12 48.0 1.3 >sigma
2 89 LEU 7 33 34 13 38.2 0.6 .
2 90 ALA 3 21 27 10 37.0 0.5 .
2 91 THR 4 18 23 9 39.1 0.7 .
2 92 ASP 4 19 19 9 47.4 1.2 >sigma
2 93 PHE 7 16 43 6 14.0 -1.1 >sigma
2 94 VAL 5 15 29 7 24.1 -0.4 .
2 95 ARG 7 7 15 4 26.7 -0.2 .
2 96 ARG 7 14 18 5 27.8 -0.1 .
2 97 GLU 5 9 17 6 35.3 0.4 .
2 98 GLU 5 7 12 5 41.7 0.8 .
2 99 GLU 5 6 12 4 33.3 0.3 .
2 100 ARG 7 9 12 4 33.3 0.3 .
2 101 ARG 7 10 13 4 30.8 0.1 .
2 102 GLY 3 6 7 2 28.6 -0.1 .
2 103 HIS 6 3 6 2 33.3 0.3 .
3 1 SER 4 3 3 2 66.7 2.6 >sigma
3 2 ALA 3 14 13 10 76.9 3.3 >sigma
3 3 ASP 4 7 12 4 33.3 0.3 .
3 4 HIS 6 21 21 11 52.4 1.6 >sigma
3 5 GLU 5 19 16 10 62.5 2.3 >sigma
3 6 ARG 7 9 15 2 13.3 -1.1 >sigma
3 7 GLU 5 18 18 5 27.8 -0.1 .
3 8 ALA 3 24 24 13 54.2 1.7 >sigma
3 9 GLN 7 9 14 5 35.7 0.4 .
3 10 LYS 7 5 18 4 22.2 -0.5 .
3 11 ALA 3 9 26 4 15.4 -1.0 .
3 12 GLU 5 11 22 4 18.2 -0.8 .
3 13 GLU 5 4 17 2 11.8 -1.2 >sigma
3 14 GLU 5 7 23 3 13.0 -1.2 >sigma
3 15 LEU 7 32 56 12 21.4 -0.6 .
3 16 GLN 7 10 21 3 14.3 -1.1 >sigma
3 17 LYS 7 9 23 5 21.7 -0.5 .
3 18 VAL 5 18 32 6 18.8 -0.8 .
3 19 LEU 7 21 43 4 9.3 -1.4 >sigma
3 20 GLU 5 8 15 4 26.7 -0.2 .
3 21 GLU 5 8 17 4 23.5 -0.4 .
3 22 ALA 3 11 28 6 21.4 -0.6 .
3 23 SER 4 10 25 5 20.0 -0.7 .
3 24 LYS 7 15 17 6 35.3 0.4 .
3 25 LYS 7 14 30 8 26.7 -0.2 .
3 26 ALA 3 35 24 12 50.0 1.4 >sigma
3 27 VAL 5 17 33 9 27.3 -0.2 .
3 28 GLU 5 11 17 6 35.3 0.4 .
3 29 ALA 3 17 24 9 37.5 0.6 .
3 30 GLU 5 16 27 6 22.2 -0.5 .
3 31 ARG 7 9 12 3 25.0 -0.3 .
3 32 GLY 3 7 7 2 28.6 -0.1 .
3 33 ALA 3 17 27 12 44.4 1.0 >sigma
3 34 PRO 5 8 13 5 38.5 0.6 .
3 35 GLY 3 6 7 5 71.4 2.9 >sigma
3 36 ALA 3 15 23 9 39.1 0.7 .
3 37 ALA 3 6 15 4 26.7 -0.2 .
3 38 LEU 7 16 43 2 4.7 -1.7 >sigma
3 39 ILE 6 12 12 3 25.0 -0.3 .
3 40 SER 4 9 15 6 40.0 0.7 .
3 41 TYR 6 3 20 1 5.0 -1.7 >sigma
3 42 PRO 5 5 13 4 30.8 0.1 .
3 43 ASP 4 12 19 8 42.1 0.9 .
3 44 ALA 3 15 30 7 23.3 -0.4 .
3 45 ILE 6 21 31 6 19.4 -0.7 .
3 46 TRP 10 27 34 11 32.4 0.2 .
3 47 TRP 10 24 51 12 23.5 -0.4 .
3 48 SER 4 15 30 7 23.3 -0.4 .
3 49 VAL 5 19 29 7 24.1 -0.4 .
3 50 GLU 5 15 28 7 25.0 -0.3 .
3 51 THR 4 23 32 9 28.1 -0.1 .
3 52 ALA 3 48 33 12 36.4 0.5 .
3 53 THR 4 18 24 7 29.2 -0.0 .
3 54 THR 4 15 23 7 30.4 0.1 .
3 55 VAL 5 12 29 8 27.6 -0.1 .
3 56 GLY 3 12 18 7 38.9 0.7 .
3 57 TYR 6 15 28 7 25.0 -0.3 .
3 58 GLY 3 8 10 5 50.0 1.4 >sigma
3 59 ASP 4 10 10 3 30.0 0.0 .
3 60 ARG 7 16 37 6 16.2 -0.9 .
3 61 TYR 6 11 17 4 23.5 -0.4 .
3 62 PRO 5 11 24 5 20.8 -0.6 .
3 63 VAL 5 18 21 9 42.9 0.9 .
3 64 THR 4 19 22 8 36.4 0.5 .
3 65 GLU 5 14 22 8 36.4 0.5 .
3 66 GLU 5 13 19 6 31.6 0.1 .
3 67 GLY 3 8 11 4 36.4 0.5 .
3 68 ARG 7 20 30 4 13.3 -1.1 >sigma
3 69 LYS 7 5 14 0 0.0 -2.1 >sigma
3 70 VAL 5 13 32 4 12.5 -1.2 >sigma
3 71 ALA 3 31 28 12 42.9 0.9 .
3 72 GLU 5 12 25 6 24.0 -0.4 .
3 73 GLN 7 7 20 3 15.0 -1.0 >sigma
3 74 VAL 5 19 37 6 16.2 -0.9 .
3 75 MET 6 10 42 3 7.1 -1.6 >sigma
3 76 LYS 7 15 22 3 13.6 -1.1 >sigma
3 77 ALA 3 28 21 9 42.9 0.9 .
3 78 GLY 3 21 23 11 47.8 1.3 >sigma
3 79 ILE 6 22 33 10 30.3 0.1 .
3 80 GLU 5 13 18 8 44.4 1.0 >sigma
3 81 VAL 5 20 45 8 17.8 -0.8 .
3 82 PHE 7 18 35 7 20.0 -0.7 .
3 83 ALA 3 11 16 5 31.3 0.1 .
3 84 LEU 7 23 25 6 24.0 -0.4 .
3 85 VAL 5 25 31 11 35.5 0.4 .
3 86 THR 4 18 31 12 38.7 0.6 .
3 87 ALA 3 20 26 8 30.8 0.1 .
3 88 ALA 3 28 26 12 46.2 1.2 >sigma
3 89 LEU 7 33 35 14 40.0 0.7 .
3 90 ALA 3 21 30 10 33.3 0.3 .
3 91 THR 4 18 27 8 29.6 0.0 .
3 92 ASP 4 19 16 8 50.0 1.4 >sigma
3 93 PHE 7 16 48 7 14.6 -1.0 >sigma
3 94 VAL 5 15 29 7 24.1 -0.4 .
3 95 ARG 7 7 15 4 26.7 -0.2 .
3 96 ARG 7 14 19 6 31.6 0.1 .
3 97 GLU 5 9 17 7 41.2 0.8 .
3 98 GLU 5 7 14 6 42.9 0.9 .
3 99 GLU 5 6 12 3 25.0 -0.3 .
3 100 ARG 7 9 15 4 26.7 -0.2 .
3 101 ARG 7 10 15 4 26.7 -0.2 .
3 102 GLY 3 6 8 2 25.0 -0.3 .
3 103 HIS 6 3 5 1 20.0 -0.7 .
4 1 SER 4 3 3 2 66.7 2.6 >sigma
4 2 ALA 3 14 12 9 75.0 3.2 >sigma
4 3 ASP 4 7 10 4 40.0 0.7 .
4 4 HIS 6 21 18 10 55.6 1.8 >sigma
4 5 GLU 5 19 15 10 66.7 2.6 >sigma
4 6 ARG 7 9 14 2 14.3 -1.1 >sigma
4 7 GLU 5 18 19 4 21.1 -0.6 .
4 8 ALA 3 23 24 13 54.2 1.7 >sigma
4 9 GLN 7 9 14 5 35.7 0.4 .
4 10 LYS 7 5 14 3 21.4 -0.6 .
4 11 ALA 3 9 26 4 15.4 -1.0 .
4 12 GLU 5 11 22 4 18.2 -0.8 .
4 13 GLU 5 4 14 2 14.3 -1.1 >sigma
4 14 GLU 5 7 21 3 14.3 -1.1 >sigma
4 15 LEU 7 32 58 12 20.7 -0.6 .
4 16 GLN 7 10 22 3 13.6 -1.1 >sigma
4 17 LYS 7 9 21 5 23.8 -0.4 .
4 18 VAL 5 18 33 6 18.2 -0.8 .
4 19 LEU 7 21 44 5 11.4 -1.3 >sigma
4 20 GLU 5 8 18 4 22.2 -0.5 .
4 21 GLU 5 8 16 4 25.0 -0.3 .
4 22 ALA 3 11 28 6 21.4 -0.6 .
4 23 SER 4 10 22 5 22.7 -0.5 .
4 24 LYS 7 15 19 7 36.8 0.5 .
4 25 LYS 7 14 31 9 29.0 -0.0 .
4 26 ALA 3 35 26 13 50.0 1.4 >sigma
4 27 VAL 5 17 34 8 23.5 -0.4 .
4 28 GLU 5 11 17 6 35.3 0.4 .
4 29 ALA 3 17 21 7 33.3 0.3 .
4 30 GLU 5 16 28 5 17.9 -0.8 .
4 31 ARG 7 9 11 2 18.2 -0.8 .
4 32 GLY 3 7 6 2 33.3 0.3 .
4 33 ALA 3 18 30 13 43.3 1.0 .
4 34 PRO 5 8 12 5 41.7 0.8 .
4 35 GLY 3 6 8 6 75.0 3.2 >sigma
4 36 ALA 3 15 24 8 33.3 0.3 .
4 37 ALA 3 6 16 4 25.0 -0.3 .
4 38 LEU 7 16 41 1 2.4 -1.9 >sigma
4 39 ILE 6 12 14 3 21.4 -0.6 .
4 40 SER 4 9 17 6 35.3 0.4 .
4 41 TYR 6 3 22 1 4.5 -1.8 >sigma
4 42 PRO 5 5 14 4 28.6 -0.1 .
4 43 ASP 4 12 19 8 42.1 0.9 .
4 44 ALA 3 15 31 7 22.6 -0.5 .
4 45 ILE 6 21 33 6 18.2 -0.8 .
4 46 TRP 10 27 39 11 28.2 -0.1 .
4 47 TRP 10 24 49 11 22.4 -0.5 .
4 48 SER 4 15 23 7 30.4 0.1 .
4 49 VAL 5 17 31 6 19.4 -0.7 .
4 50 GLU 5 14 19 6 31.6 0.1 .
4 51 THR 4 23 32 10 31.3 0.1 .
4 52 ALA 3 48 32 12 37.5 0.6 .
4 53 THR 4 17 20 6 30.0 0.0 .
4 54 THR 4 15 25 7 28.0 -0.1 .
4 55 VAL 5 12 22 7 31.8 0.2 .
4 56 GLY 3 12 17 7 41.2 0.8 .
4 57 TYR 6 15 30 8 26.7 -0.2 .
4 58 GLY 3 8 10 6 60.0 2.1 >sigma
4 59 ASP 4 10 11 3 27.3 -0.2 .
4 60 ARG 7 16 33 4 12.1 -1.2 >sigma
4 61 TYR 6 11 17 3 17.6 -0.8 .
4 62 PRO 5 11 25 5 20.0 -0.7 .
4 63 VAL 5 18 24 9 37.5 0.6 .
4 64 THR 4 19 22 8 36.4 0.5 .
4 65 GLU 5 16 23 9 39.1 0.7 .
4 66 GLU 5 14 25 6 24.0 -0.4 .
4 67 GLY 3 8 12 4 33.3 0.3 .
4 68 ARG 7 20 31 4 12.9 -1.2 >sigma
4 69 LYS 7 5 15 0 0.0 -2.1 >sigma
4 70 VAL 5 13 34 6 17.6 -0.8 .
4 71 ALA 3 31 27 12 44.4 1.0 >sigma
4 72 GLU 5 12 26 8 30.8 0.1 .
4 73 GLN 7 7 22 3 13.6 -1.1 >sigma
4 74 VAL 5 19 42 6 14.3 -1.1 >sigma
4 75 MET 6 10 44 4 9.1 -1.4 >sigma
4 76 LYS 7 15 23 3 13.0 -1.2 >sigma
4 77 ALA 3 28 21 9 42.9 0.9 .
4 78 GLY 3 21 24 11 45.8 1.1 >sigma
4 79 ILE 6 22 32 10 31.3 0.1 .
4 80 GLU 5 13 18 8 44.4 1.0 >sigma
4 81 VAL 5 20 47 8 17.0 -0.9 .
4 82 PHE 7 18 34 6 17.6 -0.8 .
4 83 ALA 3 11 16 4 25.0 -0.3 .
4 84 LEU 7 21 30 7 23.3 -0.4 .
4 85 VAL 5 24 35 12 34.3 0.3 .
4 86 THR 4 18 32 11 34.4 0.3 .
4 87 ALA 3 20 23 7 30.4 0.1 .
4 88 ALA 3 28 24 12 50.0 1.4 >sigma
4 89 LEU 7 33 36 13 36.1 0.5 .
4 90 ALA 3 21 29 10 34.5 0.3 .
4 91 THR 4 18 26 8 30.8 0.1 .
4 92 ASP 4 19 18 9 50.0 1.4 >sigma
4 93 PHE 7 16 44 6 13.6 -1.1 >sigma
4 94 VAL 5 15 27 7 25.9 -0.3 .
4 95 ARG 7 7 14 4 28.6 -0.1 .
4 96 ARG 7 14 15 4 26.7 -0.2 .
4 97 GLU 5 9 15 6 40.0 0.7 .
4 98 GLU 5 7 13 6 46.2 1.2 >sigma
4 99 GLU 5 6 10 3 30.0 0.0 .
4 100 ARG 7 9 11 4 36.4 0.5 .
4 101 ARG 7 10 15 4 26.7 -0.2 .
4 102 GLY 3 6 8 2 25.0 -0.3 .
4 103 HIS 6 3 6 1 16.7 -0.9 .
stop_
save_