NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
566582 |
2m6z   |
7125 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2m6z
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 20
_NOE_completeness_stats.Residue_count 578
_NOE_completeness_stats.Total_atom_count 9058
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 3048
_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 38.3
_NOE_completeness_stats.Constraint_unexpanded_count 6214
_NOE_completeness_stats.Constraint_count 6214
_NOE_completeness_stats.Constraint_exp_unfiltered_count 7704
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 494
_NOE_completeness_stats.Constraint_intraresidue_count 1430
_NOE_completeness_stats.Constraint_surplus_count 2
_NOE_completeness_stats.Constraint_observed_count 4288
_NOE_completeness_stats.Constraint_expected_count 7702
_NOE_completeness_stats.Constraint_matched_count 2952
_NOE_completeness_stats.Constraint_unmatched_count 1336
_NOE_completeness_stats.Constraint_exp_nonobs_count 4750
_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 1716 2490 1387 55.7 1.3 >sigma
medium-range 1342 2283 800 35.0 -0.0 .
long-range 1068 2679 703 26.2 -0.6 .
intermolecular 162 250 62 24.8 -0.7 .
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 30 12 0 2 0 0 0 0 0 6 . 4 40.0 40.0
shell 2.00 2.50 515 302 0 40 0 8 38 2 44 72 . 98 58.6 57.6
shell 2.50 3.00 1666 981 0 399 0 81 74 40 86 64 . 237 58.9 58.6
shell 3.00 3.50 2030 713 0 23 0 119 36 46 198 40 . 251 35.1 47.3
shell 3.50 4.00 3461 944 0 0 0 182 29 14 400 34 . 285 27.3 38.3
shell 4.00 4.50 5022 604 0 0 0 10 19 22 238 12 . 303 12.0 27.9
shell 4.50 5.00 7906 452 0 0 0 0 0 0 100 6 . 346 5.7 19.4
shell 5.00 5.50 9546 168 0 0 0 0 0 2 18 0 . 148 1.8 13.8
shell 5.50 6.00 11351 82 0 0 0 0 0 0 3 0 . 79 0.7 10.3
shell 6.00 6.50 12357 30 0 0 0 0 0 0 0 0 . 30 0.2 8.0
shell 6.50 7.00 13548 0 0 0 0 0 0 0 0 0 . 0 0.0 6.4
shell 7.00 7.50 14936 0 0 0 0 0 0 0 0 0 . 0 0.0 5.2
shell 7.50 8.00 17262 0 0 0 0 0 0 0 0 0 . 0 0.0 4.3
shell 8.00 8.50 18899 0 0 0 0 0 0 0 0 0 . 0 0.0 3.6
shell 8.50 9.00 20348 0 0 0 0 0 0 0 0 0 . 0 0.0 3.1
sums . . 138877 4288 0 464 0 400 196 126 1,087 234 . 1,781 . .
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 VAL 5 4 9 2 22.2 -1.0 >sigma
1 2 LEU 7 21 37 10 27.0 -0.8 .
1 3 SER 4 4 9 2 22.2 -1.0 >sigma
1 4 PRO 5 0 14 0 0.0 -2.3 >sigma
1 5 ALA 3 6 14 3 21.4 -1.1 >sigma
1 6 ASP 4 1 22 1 4.5 -2.0 >sigma
1 7 LYS 7 15 40 9 22.5 -1.0 >sigma
1 8 THR 4 19 18 15 83.3 2.4 >sigma
1 9 ASN 6 15 30 11 36.7 -0.2 .
1 10 VAL 5 27 51 23 45.1 0.3 .
1 11 LYS 7 25 45 22 48.9 0.5 .
1 12 ALA 3 14 17 11 64.7 1.4 >sigma
1 13 ALA 3 13 29 12 41.4 0.1 .
1 14 TRP 10 33 65 28 43.1 0.1 .
1 15 GLY 3 11 12 8 66.7 1.5 >sigma
1 16 LYS 7 16 22 8 36.4 -0.2 .
1 17 VAL 5 43 45 29 64.4 1.4 >sigma
1 18 GLY 3 10 8 6 75.0 1.9 >sigma
1 19 ALA 3 4 6 3 50.0 0.5 .
1 20 HIS 6 13 17 10 58.8 1.0 >sigma
1 21 ALA 3 16 22 13 59.1 1.0 >sigma
1 22 GLY 3 5 23 5 21.7 -1.1 >sigma
1 23 GLU 5 11 17 10 58.8 1.0 >sigma
1 24 TYR 6 22 46 19 41.3 0.0 .
1 25 GLY 3 5 25 5 20.0 -1.2 >sigma
1 26 ALA 3 11 29 11 37.9 -0.1 .
1 27 GLU 5 8 21 7 33.3 -0.4 .
1 28 ALA 3 13 33 13 39.4 -0.1 .
1 29 LEU 7 23 44 18 40.9 0.0 .
1 30 GLU 5 12 21 9 42.9 0.1 .
1 31 ARG 7 6 44 6 13.6 -1.5 >sigma
1 32 MET 6 11 45 10 22.2 -1.0 >sigma
1 33 PHE 7 7 26 6 23.1 -1.0 .
1 34 LEU 7 19 33 13 39.4 -0.1 .
1 35 SER 4 13 20 10 50.0 0.5 .
1 36 PHE 7 8 27 6 22.2 -1.0 >sigma
1 37 PRO 5 2 12 2 16.7 -1.3 >sigma
1 38 THR 4 12 20 7 35.0 -0.3 .
1 39 THR 4 8 29 5 17.2 -1.3 >sigma
1 40 LYS 7 7 19 5 26.3 -0.8 .
1 41 THR 4 12 23 7 30.4 -0.6 .
1 42 TYR 6 8 22 7 31.8 -0.5 .
1 43 PHE 7 5 8 5 62.5 1.2 >sigma
1 44 PRO 5 3 7 3 42.9 0.1 .
1 45 HIS 6 5 6 4 66.7 1.5 >sigma
1 46 PHE 7 13 21 9 42.9 0.1 .
1 47 ASP 4 5 11 3 27.3 -0.7 .
1 48 LEU 7 12 21 7 33.3 -0.4 .
1 49 SER 4 5 7 3 42.9 0.1 .
1 50 HIS 6 2 6 2 33.3 -0.4 .
1 51 GLY 3 3 5 3 60.0 1.1 >sigma
1 52 SER 4 9 16 8 50.0 0.5 .
1 53 ALA 3 11 11 8 72.7 1.8 >sigma
1 54 GLN 7 10 21 7 33.3 -0.4 .
1 55 VAL 5 19 40 16 40.0 -0.0 .
1 56 LYS 7 18 20 12 60.0 1.1 >sigma
1 57 GLY 3 9 14 8 57.1 0.9 .
1 58 HIS 6 11 26 8 30.8 -0.5 .
1 59 GLY 3 8 29 7 24.1 -0.9 .
1 60 LYS 7 9 23 7 30.4 -0.6 .
1 61 LYS 7 7 18 6 33.3 -0.4 .
1 62 VAL 5 24 39 18 46.2 0.3 .
1 63 ALA 3 20 33 17 51.5 0.6 .
1 64 ASP 4 12 16 10 62.5 1.2 >sigma
1 65 ALA 3 20 22 15 68.2 1.6 >sigma
1 66 LEU 7 22 49 13 26.5 -0.8 .
1 67 THR 4 20 27 16 59.3 1.1 >sigma
1 68 ASN 6 15 22 15 68.2 1.6 >sigma
1 69 ALA 3 24 34 19 55.9 0.9 .
1 70 VAL 5 34 46 23 50.0 0.5 .
1 71 ALA 3 15 17 10 58.8 1.0 >sigma
1 72 HIS 6 10 22 7 31.8 -0.5 .
1 73 VAL 5 32 46 19 41.3 0.0 .
1 74 ASP 4 9 13 7 53.8 0.8 .
1 75 ASP 4 11 14 6 42.9 0.1 .
1 76 MET 6 34 50 21 42.0 0.1 .
1 77 PRO 5 1 16 1 6.3 -1.9 >sigma
1 78 ASN 6 5 13 4 30.8 -0.5 .
1 79 ALA 3 17 20 13 65.0 1.4 >sigma
1 80 LEU 7 30 61 22 36.1 -0.2 .
1 81 SER 4 5 15 5 33.3 -0.4 .
1 82 ALA 3 8 13 6 46.2 0.3 .
1 83 LEU 7 22 44 17 38.6 -0.1 .
1 84 SER 4 9 19 8 42.1 0.1 .
1 85 ASP 4 10 17 8 47.1 0.4 .
1 86 LEU 7 18 30 14 46.7 0.3 .
1 87 HIS 6 2 21 2 9.5 -1.7 >sigma
1 88 ALA 3 3 13 3 23.1 -1.0 .
1 89 HIS 6 6 10 6 60.0 1.1 >sigma
1 90 LYS 7 13 23 9 39.1 -0.1 .
1 91 LEU 7 6 21 3 14.3 -1.5 >sigma
1 92 ARG 7 4 10 3 30.0 -0.6 .
1 93 VAL 5 7 23 7 30.4 -0.6 .
1 94 ASP 4 2 10 2 20.0 -1.2 >sigma
1 95 PRO 5 0 15 0 0.0 -2.3 >sigma
1 96 VAL 5 20 26 13 50.0 0.5 .
1 97 ASN 6 11 25 9 36.0 -0.3 .
1 98 PHE 7 4 35 4 11.4 -1.6 >sigma
1 99 LYS 7 10 23 7 30.4 -0.6 .
1 100 LEU 7 14 38 10 26.3 -0.8 .
1 101 LEU 7 22 50 20 40.0 -0.0 .
1 102 SER 4 11 30 10 33.3 -0.4 .
1 103 HIS 6 6 15 6 40.0 -0.0 .
1 104 CYS 4 8 28 8 28.6 -0.7 .
1 105 LEU 7 17 55 16 29.1 -0.6 .
1 106 LEU 7 6 39 5 12.8 -1.6 >sigma
1 107 VAL 5 27 44 19 43.2 0.2 .
1 108 THR 4 11 32 10 31.3 -0.5 .
1 109 LEU 7 17 53 14 26.4 -0.8 .
1 110 ALA 3 21 25 15 60.0 1.1 >sigma
1 111 ALA 3 23 23 13 56.5 0.9 .
1 112 HIS 6 7 18 7 38.9 -0.1 .
1 113 LEU 7 21 46 13 28.3 -0.7 .
1 114 PRO 5 3 11 1 9.1 -1.8 >sigma
1 115 ALA 3 6 14 4 28.6 -0.7 .
1 116 GLU 5 9 16 8 50.0 0.5 .
1 117 PHE 7 9 17 5 29.4 -0.6 .
1 118 THR 4 10 21 7 33.3 -0.4 .
1 119 PRO 5 4 33 2 6.1 -1.9 >sigma
1 120 ALA 3 16 14 6 42.9 0.1 .
1 121 VAL 5 24 41 17 41.5 0.1 .
1 122 HIS 6 8 27 7 25.9 -0.8 .
1 123 ALA 3 14 22 9 40.9 0.0 .
1 124 SER 4 7 28 6 21.4 -1.1 >sigma
1 125 LEU 7 14 51 12 23.5 -1.0 .
1 126 ASP 4 10 22 8 36.4 -0.2 .
1 127 LYS 7 12 35 9 25.7 -0.8 .
1 128 PHE 7 9 58 8 13.8 -1.5 >sigma
1 129 LEU 7 15 49 8 16.3 -1.4 >sigma
1 130 ALA 3 12 16 9 56.3 0.9 .
1 131 SER 4 17 26 11 42.3 0.1 .
1 132 VAL 5 23 48 18 37.5 -0.2 .
1 133 SER 4 3 23 2 8.7 -1.8 >sigma
1 134 THR 4 12 19 11 57.9 1.0 .
1 135 VAL 5 15 44 11 25.0 -0.9 .
1 136 LEU 7 17 49 10 20.4 -1.1 >sigma
1 137 THR 4 5 16 5 31.3 -0.5 .
1 138 SER 4 4 10 4 40.0 -0.0 .
1 139 LYS 7 0 8 0 0.0 -2.3 >sigma
1 140 TYR 6 0 10 0 0.0 -2.3 >sigma
1 141 ARG 7 0 5 0 0.0 -2.3 >sigma
2 1 VAL 5 28 40 14 35.0 -0.3 .
2 2 HIS 6 3 10 1 10.0 -1.7 >sigma
2 3 LEU 7 52 65 25 38.5 -0.1 .
2 4 THR 4 14 17 6 35.3 -0.3 .
2 5 PRO 5 9 13 6 46.2 0.3 .
2 6 GLU 5 13 13 10 76.9 2.1 >sigma
2 7 GLU 5 14 33 11 33.3 -0.4 .
2 8 LYS 7 36 55 23 41.8 0.1 .
2 9 SER 4 20 17 10 58.8 1.0 >sigma
2 10 ALA 3 22 22 13 59.1 1.0 >sigma
2 11 VAL 5 46 52 25 48.1 0.4 .
2 12 THR 4 28 29 15 51.7 0.6 .
2 13 ALA 3 23 15 11 73.3 1.9 >sigma
2 14 LEU 7 52 56 26 46.4 0.3 .
2 15 TRP 10 24 39 18 46.2 0.3 .
2 16 GLY 3 8 11 7 63.6 1.3 >sigma
2 17 LYS 7 19 32 12 37.5 -0.2 .
2 18 VAL 5 34 40 17 42.5 0.1 .
2 19 ASN 6 14 19 5 26.3 -0.8 .
2 20 VAL 5 33 33 17 51.5 0.6 .
2 21 ASP 4 14 22 10 45.5 0.3 .
2 22 GLU 5 17 21 9 42.9 0.1 .
2 23 VAL 5 37 55 20 36.4 -0.2 .
2 24 GLY 3 11 29 10 34.5 -0.3 .
2 25 GLY 3 7 23 6 26.1 -0.8 .
2 26 GLU 5 20 26 13 50.0 0.5 .
2 27 ALA 3 26 37 23 62.2 1.2 >sigma
2 28 LEU 7 32 65 23 35.4 -0.3 .
2 29 GLY 3 10 27 6 22.2 -1.0 >sigma
2 30 ARG 7 9 32 7 21.9 -1.1 >sigma
2 31 LEU 7 20 62 16 25.8 -0.8 .
2 32 LEU 7 18 52 11 21.2 -1.1 >sigma
2 33 VAL 5 22 43 11 25.6 -0.8 .
2 34 VAL 5 22 31 11 35.5 -0.3 .
2 35 TYR 6 5 6 4 66.7 1.5 >sigma
2 36 PRO 5 2 19 2 10.5 -1.7 >sigma
2 37 TRP 10 6 14 5 35.7 -0.3 .
2 38 THR 4 11 24 10 41.7 0.1 .
2 39 GLN 7 3 21 3 14.3 -1.5 >sigma
2 40 ARG 7 7 13 5 38.5 -0.1 .
2 41 PHE 7 5 18 5 27.8 -0.7 .
2 42 PHE 7 9 29 6 20.7 -1.1 >sigma
2 43 GLU 5 11 12 5 41.7 0.1 .
2 44 SER 4 7 11 6 54.5 0.8 .
2 45 PHE 7 22 38 12 31.6 -0.5 .
2 46 GLY 3 7 8 5 62.5 1.2 >sigma
2 47 ASP 4 4 16 4 25.0 -0.9 .
2 48 LEU 7 14 46 10 21.7 -1.1 >sigma
2 49 SER 4 8 12 8 66.7 1.5 >sigma
2 50 THR 4 12 17 10 58.8 1.0 >sigma
2 51 PRO 5 10 21 6 28.6 -0.7 .
2 52 ASP 4 10 11 9 81.8 2.3 >sigma
2 53 ALA 3 18 20 13 65.0 1.4 >sigma
2 54 VAL 5 27 54 15 27.8 -0.7 .
2 55 MET 6 18 28 11 39.3 -0.1 .
2 56 GLY 3 11 9 6 66.7 1.5 >sigma
2 57 ASN 6 9 29 6 20.7 -1.1 >sigma
2 58 PRO 5 10 13 10 76.9 2.1 >sigma
2 59 LYS 7 14 21 12 57.1 0.9 .
2 60 VAL 5 28 53 18 34.0 -0.4 .
2 61 LYS 7 21 28 12 42.9 0.1 .
2 62 ALA 3 24 16 14 87.5 2.7 >sigma
2 63 HIS 6 13 22 11 50.0 0.5 .
2 64 GLY 3 9 30 7 23.3 -1.0 .
2 65 LYS 7 24 34 16 47.1 0.4 .
2 66 LYS 7 12 16 8 50.0 0.5 .
2 67 VAL 5 26 33 18 54.5 0.8 .
2 68 LEU 7 45 62 29 46.8 0.4 .
2 69 GLY 3 8 18 6 33.3 -0.4 .
2 70 ALA 3 20 22 15 68.2 1.6 >sigma
2 71 PHE 7 18 42 13 31.0 -0.5 .
2 72 SER 4 17 24 12 50.0 0.5 .
2 73 ASP 4 15 20 12 60.0 1.1 >sigma
2 74 GLY 3 10 23 8 34.8 -0.3 .
2 75 LEU 7 47 54 29 53.7 0.7 .
2 76 ALA 3 13 10 8 80.0 2.2 >sigma
2 77 HIS 6 16 13 9 69.2 1.6 >sigma
2 78 LEU 7 39 50 26 52.0 0.6 .
2 79 ASP 4 11 8 7 87.5 2.7 >sigma
2 80 ASN 6 9 14 7 50.0 0.5 .
2 81 LEU 7 26 42 17 40.5 -0.0 .
2 82 LYS 7 17 17 10 58.8 1.0 >sigma
2 83 GLY 3 9 11 6 54.5 0.8 .
2 84 THR 4 17 15 10 66.7 1.5 >sigma
2 85 PHE 7 19 57 16 28.1 -0.7 .
2 86 ALA 3 17 17 9 52.9 0.7 .
2 87 THR 4 18 11 9 81.8 2.3 >sigma
2 88 LEU 7 33 39 20 51.3 0.6 .
2 89 SER 4 14 33 9 27.3 -0.7 .
2 90 GLU 5 29 33 18 54.5 0.8 .
2 91 LEU 7 33 37 20 54.1 0.8 .
2 92 HIS 6 10 32 5 15.6 -1.4 >sigma
2 93 CYS 4 8 19 7 36.8 -0.2 .
2 94 ASP 4 10 13 8 61.5 1.2 >sigma
2 95 LYS 7 26 23 16 69.6 1.6 >sigma
2 96 LEU 7 24 33 11 33.3 -0.4 .
2 97 HIS 6 12 17 7 41.2 0.0 .
2 98 VAL 5 12 22 6 27.3 -0.7 .
2 99 ASP 4 4 14 3 21.4 -1.1 >sigma
2 100 PRO 5 10 21 8 38.1 -0.1 .
2 101 GLU 5 11 16 8 50.0 0.5 .
2 102 ASN 6 8 20 6 30.0 -0.6 .
2 103 PHE 7 8 32 5 15.6 -1.4 >sigma
2 104 ARG 7 14 21 11 52.4 0.7 .
2 105 LEU 7 12 26 9 34.6 -0.3 .
2 106 LEU 7 28 52 22 42.3 0.1 .
2 107 GLY 3 10 20 6 30.0 -0.6 .
2 108 ASN 6 7 15 5 33.3 -0.4 .
2 109 VAL 5 20 45 15 33.3 -0.4 .
2 110 LEU 7 25 65 20 30.8 -0.5 .
2 111 VAL 5 23 43 12 27.9 -0.7 .
2 112 CYS 4 17 22 14 63.6 1.3 >sigma
2 113 VAL 5 27 44 20 45.5 0.3 .
2 114 LEU 7 17 54 12 22.2 -1.0 >sigma
2 115 ALA 3 26 25 13 52.0 0.6 .
2 116 HIS 6 17 15 10 66.7 1.5 >sigma
2 117 HIS 6 11 17 7 41.2 0.0 .
2 118 PHE 7 14 49 8 16.3 -1.4 >sigma
2 119 GLY 3 10 17 5 29.4 -0.6 .
2 120 LYS 7 11 9 5 55.6 0.9 .
2 121 GLU 5 15 19 8 42.1 0.1 .
2 122 PHE 7 19 26 10 38.5 -0.1 .
2 123 THR 4 10 16 8 50.0 0.5 .
2 124 PRO 5 2 17 1 5.9 -2.0 >sigma
2 125 PRO 5 10 30 9 30.0 -0.6 .
2 126 VAL 5 37 44 26 59.1 1.0 >sigma
2 127 GLN 7 12 30 8 26.7 -0.8 .
2 128 ALA 3 14 30 11 36.7 -0.2 .
2 129 ALA 3 26 34 19 55.9 0.9 .
2 130 TYR 6 13 48 11 22.9 -1.0 .
2 131 GLN 7 8 21 6 28.6 -0.7 .
2 132 LYS 7 18 38 10 26.3 -0.8 .
2 133 VAL 5 33 54 26 48.1 0.4 .
2 134 VAL 5 29 49 19 38.8 -0.1 .
2 135 ALA 3 19 17 11 64.7 1.4 >sigma
2 136 GLY 3 11 19 8 42.1 0.1 .
2 137 VAL 5 30 41 19 46.3 0.3 .
2 138 ALA 3 28 30 17 56.7 0.9 .
2 139 ASN 6 11 14 9 64.3 1.3 >sigma
2 140 ALA 3 30 29 20 69.0 1.6 >sigma
2 141 LEU 7 42 51 23 45.1 0.3 .
2 142 ALA 3 19 18 12 66.7 1.5 >sigma
2 143 HIS 6 9 14 8 57.1 0.9 .
2 144 LYS 7 19 37 14 37.8 -0.1 .
2 145 TYR 6 12 20 9 45.0 0.3 .
2 146 HIS 6 5 6 4 66.7 1.5 >sigma
3 1 VAL 5 4 9 2 22.2 -1.0 >sigma
3 2 LEU 7 21 37 10 27.0 -0.8 .
3 3 SER 4 4 9 2 22.2 -1.0 >sigma
3 4 PRO 5 0 14 0 0.0 -2.3 >sigma
3 5 ALA 3 6 14 3 21.4 -1.1 >sigma
3 6 ASP 4 1 22 1 4.5 -2.0 >sigma
3 7 LYS 7 15 40 9 22.5 -1.0 >sigma
3 8 THR 4 19 18 15 83.3 2.4 >sigma
3 9 ASN 6 15 30 11 36.7 -0.2 .
3 10 VAL 5 27 50 22 44.0 0.2 .
3 11 LYS 7 25 44 21 47.7 0.4 .
3 12 ALA 3 14 17 11 64.7 1.4 >sigma
3 13 ALA 3 13 29 12 41.4 0.1 .
3 14 TRP 10 33 65 28 43.1 0.1 .
3 15 GLY 3 11 12 8 66.7 1.5 >sigma
3 16 LYS 7 16 22 8 36.4 -0.2 .
3 17 VAL 5 43 45 29 64.4 1.4 >sigma
3 18 GLY 3 10 8 6 75.0 1.9 >sigma
3 19 ALA 3 4 6 3 50.0 0.5 .
3 20 HIS 6 13 17 10 58.8 1.0 >sigma
3 21 ALA 3 16 22 13 59.1 1.0 >sigma
3 22 GLY 3 5 23 5 21.7 -1.1 >sigma
3 23 GLU 5 11 17 10 58.8 1.0 >sigma
3 24 TYR 6 22 46 19 41.3 0.0 .
3 25 GLY 3 5 25 5 20.0 -1.2 >sigma
3 26 ALA 3 11 29 11 37.9 -0.1 .
3 27 GLU 5 8 21 7 33.3 -0.4 .
3 28 ALA 3 13 33 13 39.4 -0.1 .
3 29 LEU 7 23 44 18 40.9 0.0 .
3 30 GLU 5 12 21 9 42.9 0.1 .
3 31 ARG 7 6 44 6 13.6 -1.5 >sigma
3 32 MET 6 11 45 10 22.2 -1.0 >sigma
3 33 PHE 7 7 26 6 23.1 -1.0 .
3 34 LEU 7 19 33 13 39.4 -0.1 .
3 35 SER 4 13 20 10 50.0 0.5 .
3 36 PHE 7 8 27 6 22.2 -1.0 >sigma
3 37 PRO 5 2 12 2 16.7 -1.3 >sigma
3 38 THR 4 12 20 7 35.0 -0.3 .
3 39 THR 4 8 29 5 17.2 -1.3 >sigma
3 40 LYS 7 7 19 5 26.3 -0.8 .
3 41 THR 4 12 23 7 30.4 -0.6 .
3 42 TYR 6 8 22 7 31.8 -0.5 .
3 43 PHE 7 5 8 5 62.5 1.2 >sigma
3 44 PRO 5 3 7 3 42.9 0.1 .
3 45 HIS 6 5 6 4 66.7 1.5 >sigma
3 46 PHE 7 13 21 9 42.9 0.1 .
3 47 ASP 4 5 11 3 27.3 -0.7 .
3 48 LEU 7 12 21 7 33.3 -0.4 .
3 49 SER 4 5 7 3 42.9 0.1 .
3 50 HIS 6 2 6 2 33.3 -0.4 .
3 51 GLY 3 3 5 3 60.0 1.1 >sigma
3 52 SER 4 9 16 8 50.0 0.5 .
3 53 ALA 3 11 11 8 72.7 1.8 >sigma
3 54 GLN 7 10 21 7 33.3 -0.4 .
3 55 VAL 5 19 40 16 40.0 -0.0 .
3 56 LYS 7 18 20 12 60.0 1.1 >sigma
3 57 GLY 3 9 14 8 57.1 0.9 .
3 58 HIS 6 11 26 8 30.8 -0.5 .
3 59 GLY 3 8 29 7 24.1 -0.9 .
3 60 LYS 7 9 23 7 30.4 -0.6 .
3 61 LYS 7 7 18 6 33.3 -0.4 .
3 62 VAL 5 24 39 18 46.2 0.3 .
3 63 ALA 3 20 33 17 51.5 0.6 .
3 64 ASP 4 12 16 10 62.5 1.2 >sigma
3 65 ALA 3 20 22 15 68.2 1.6 >sigma
3 66 LEU 7 22 49 13 26.5 -0.8 .
3 67 THR 4 20 27 16 59.3 1.1 >sigma
3 68 ASN 6 15 22 15 68.2 1.6 >sigma
3 69 ALA 3 24 34 19 55.9 0.9 .
3 70 VAL 5 34 46 23 50.0 0.5 .
3 71 ALA 3 15 17 10 58.8 1.0 >sigma
3 72 HIS 6 10 22 7 31.8 -0.5 .
3 73 VAL 5 32 46 19 41.3 0.0 .
3 74 ASP 4 9 13 7 53.8 0.8 .
3 75 ASP 4 11 14 6 42.9 0.1 .
3 76 MET 6 34 50 21 42.0 0.1 .
3 77 PRO 5 1 16 1 6.3 -1.9 >sigma
3 78 ASN 6 5 13 4 30.8 -0.5 .
3 79 ALA 3 17 20 13 65.0 1.4 >sigma
3 80 LEU 7 30 61 22 36.1 -0.2 .
3 81 SER 4 5 15 5 33.3 -0.4 .
3 82 ALA 3 8 13 6 46.2 0.3 .
3 83 LEU 7 22 44 17 38.6 -0.1 .
3 84 SER 4 9 19 8 42.1 0.1 .
3 85 ASP 4 10 17 8 47.1 0.4 .
3 86 LEU 7 18 30 14 46.7 0.3 .
3 87 HIS 6 2 21 2 9.5 -1.7 >sigma
3 88 ALA 3 3 13 3 23.1 -1.0 .
3 89 HIS 6 6 10 6 60.0 1.1 >sigma
3 90 LYS 7 13 23 9 39.1 -0.1 .
3 91 LEU 7 6 21 3 14.3 -1.5 >sigma
3 92 ARG 7 4 10 3 30.0 -0.6 .
3 93 VAL 5 7 23 7 30.4 -0.6 .
3 94 ASP 4 2 10 2 20.0 -1.2 >sigma
3 95 PRO 5 0 15 0 0.0 -2.3 >sigma
3 96 VAL 5 20 26 13 50.0 0.5 .
3 97 ASN 6 11 25 9 36.0 -0.3 .
3 98 PHE 7 4 35 4 11.4 -1.6 >sigma
3 99 LYS 7 10 23 7 30.4 -0.6 .
3 100 LEU 7 14 38 10 26.3 -0.8 .
3 101 LEU 7 22 50 20 40.0 -0.0 .
3 102 SER 4 11 30 10 33.3 -0.4 .
3 103 HIS 6 6 15 6 40.0 -0.0 .
3 104 CYS 4 8 28 8 28.6 -0.7 .
3 105 LEU 7 17 55 16 29.1 -0.6 .
3 106 LEU 7 6 39 5 12.8 -1.6 >sigma
3 107 VAL 5 27 44 19 43.2 0.2 .
3 108 THR 4 11 32 10 31.3 -0.5 .
3 109 LEU 7 17 53 14 26.4 -0.8 .
3 110 ALA 3 21 25 15 60.0 1.1 >sigma
3 111 ALA 3 23 23 13 56.5 0.9 .
3 112 HIS 6 7 18 7 38.9 -0.1 .
3 113 LEU 7 21 46 13 28.3 -0.7 .
3 114 PRO 5 3 11 1 9.1 -1.8 >sigma
3 115 ALA 3 6 14 4 28.6 -0.7 .
3 116 GLU 5 9 16 8 50.0 0.5 .
3 117 PHE 7 9 17 5 29.4 -0.6 .
3 118 THR 4 10 21 7 33.3 -0.4 .
3 119 PRO 5 4 33 2 6.1 -1.9 >sigma
3 120 ALA 3 16 14 6 42.9 0.1 .
3 121 VAL 5 24 41 17 41.5 0.1 .
3 122 HIS 6 8 27 7 25.9 -0.8 .
3 123 ALA 3 14 22 9 40.9 0.0 .
3 124 SER 4 7 28 6 21.4 -1.1 >sigma
3 125 LEU 7 14 51 12 23.5 -1.0 .
3 126 ASP 4 10 22 8 36.4 -0.2 .
3 127 LYS 7 12 35 9 25.7 -0.8 .
3 128 PHE 7 9 58 8 13.8 -1.5 >sigma
3 129 LEU 7 15 49 8 16.3 -1.4 >sigma
3 130 ALA 3 12 16 9 56.3 0.9 .
3 131 SER 4 17 26 11 42.3 0.1 .
3 132 VAL 5 23 48 18 37.5 -0.2 .
3 133 SER 4 3 23 2 8.7 -1.8 >sigma
3 134 THR 4 12 19 11 57.9 1.0 .
3 135 VAL 5 15 44 11 25.0 -0.9 .
3 136 LEU 7 17 49 10 20.4 -1.1 >sigma
3 137 THR 4 5 16 5 31.3 -0.5 .
3 138 SER 4 4 10 4 40.0 -0.0 .
3 139 LYS 7 0 8 0 0.0 -2.3 >sigma
3 140 TYR 6 0 10 0 0.0 -2.3 >sigma
3 141 ARG 7 0 5 0 0.0 -2.3 >sigma
4 1 VAL 5 28 40 14 35.0 -0.3 .
4 2 HIS 6 3 10 1 10.0 -1.7 >sigma
4 3 LEU 7 52 65 25 38.5 -0.1 .
4 4 THR 4 14 17 6 35.3 -0.3 .
4 5 PRO 5 9 13 6 46.2 0.3 .
4 6 GLU 5 13 13 10 76.9 2.1 >sigma
4 7 GLU 5 14 33 11 33.3 -0.4 .
4 8 LYS 7 36 55 23 41.8 0.1 .
4 9 SER 4 20 17 10 58.8 1.0 >sigma
4 10 ALA 3 22 22 13 59.1 1.0 >sigma
4 11 VAL 5 46 51 24 47.1 0.4 .
4 12 THR 4 28 29 15 51.7 0.6 .
4 13 ALA 3 23 15 11 73.3 1.9 >sigma
4 14 LEU 7 52 56 26 46.4 0.3 .
4 15 TRP 10 24 39 18 46.2 0.3 .
4 16 GLY 3 8 11 7 63.6 1.3 >sigma
4 17 LYS 7 19 32 12 37.5 -0.2 .
4 18 VAL 5 34 40 17 42.5 0.1 .
4 19 ASN 6 14 19 5 26.3 -0.8 .
4 20 VAL 5 33 34 17 50.0 0.5 .
4 21 ASP 4 14 22 10 45.5 0.3 .
4 22 GLU 5 17 21 9 42.9 0.1 .
4 23 VAL 5 37 55 20 36.4 -0.2 .
4 24 GLY 3 11 29 10 34.5 -0.3 .
4 25 GLY 3 7 23 6 26.1 -0.8 .
4 26 GLU 5 20 26 13 50.0 0.5 .
4 27 ALA 3 26 37 23 62.2 1.2 >sigma
4 28 LEU 7 32 65 23 35.4 -0.3 .
4 29 GLY 3 10 27 6 22.2 -1.0 >sigma
4 30 ARG 7 9 32 7 21.9 -1.1 >sigma
4 31 LEU 7 20 62 16 25.8 -0.8 .
4 32 LEU 7 18 51 11 21.6 -1.1 >sigma
4 33 VAL 5 22 42 11 26.2 -0.8 .
4 34 VAL 5 22 31 11 35.5 -0.3 .
4 35 TYR 6 5 6 4 66.7 1.5 >sigma
4 36 PRO 5 2 19 2 10.5 -1.7 >sigma
4 37 TRP 10 6 14 5 35.7 -0.3 .
4 38 THR 4 11 24 10 41.7 0.1 .
4 39 GLN 7 3 21 3 14.3 -1.5 >sigma
4 40 ARG 7 7 13 5 38.5 -0.1 .
4 41 PHE 7 5 18 5 27.8 -0.7 .
4 42 PHE 7 9 29 6 20.7 -1.1 >sigma
4 43 GLU 5 11 12 5 41.7 0.1 .
4 44 SER 4 7 11 6 54.5 0.8 .
4 45 PHE 7 22 38 12 31.6 -0.5 .
4 46 GLY 3 7 8 5 62.5 1.2 >sigma
4 47 ASP 4 4 16 4 25.0 -0.9 .
4 48 LEU 7 14 45 10 22.2 -1.0 >sigma
4 49 SER 4 8 12 8 66.7 1.5 >sigma
4 50 THR 4 12 17 10 58.8 1.0 >sigma
4 51 PRO 5 10 21 6 28.6 -0.7 .
4 52 ASP 4 10 11 9 81.8 2.3 >sigma
4 53 ALA 3 18 20 13 65.0 1.4 >sigma
4 54 VAL 5 27 53 15 28.3 -0.7 .
4 55 MET 6 18 28 11 39.3 -0.1 .
4 56 GLY 3 11 9 6 66.7 1.5 >sigma
4 57 ASN 6 9 29 6 20.7 -1.1 >sigma
4 58 PRO 5 10 13 10 76.9 2.1 >sigma
4 59 LYS 7 14 21 12 57.1 0.9 .
4 60 VAL 5 28 53 18 34.0 -0.4 .
4 61 LYS 7 21 28 12 42.9 0.1 .
4 62 ALA 3 24 16 14 87.5 2.7 >sigma
4 63 HIS 6 13 22 11 50.0 0.5 .
4 64 GLY 3 9 30 7 23.3 -1.0 .
4 65 LYS 7 24 35 16 45.7 0.3 .
4 66 LYS 7 12 16 8 50.0 0.5 .
4 67 VAL 5 26 33 18 54.5 0.8 .
4 68 LEU 7 45 62 29 46.8 0.4 .
4 69 GLY 3 8 18 6 33.3 -0.4 .
4 70 ALA 3 20 22 15 68.2 1.6 >sigma
4 71 PHE 7 18 42 13 31.0 -0.5 .
4 72 SER 4 17 24 12 50.0 0.5 .
4 73 ASP 4 15 20 12 60.0 1.1 >sigma
4 74 GLY 3 10 23 8 34.8 -0.3 .
4 75 LEU 7 47 54 29 53.7 0.7 .
4 76 ALA 3 13 10 8 80.0 2.2 >sigma
4 77 HIS 6 16 13 9 69.2 1.6 >sigma
4 78 LEU 7 39 50 26 52.0 0.6 .
4 79 ASP 4 11 8 7 87.5 2.7 >sigma
4 80 ASN 6 9 13 7 53.8 0.8 .
4 81 LEU 7 26 42 17 40.5 -0.0 .
4 82 LYS 7 17 16 10 62.5 1.2 >sigma
4 83 GLY 3 9 11 6 54.5 0.8 .
4 84 THR 4 17 15 10 66.7 1.5 >sigma
4 85 PHE 7 19 57 16 28.1 -0.7 .
4 86 ALA 3 17 17 9 52.9 0.7 .
4 87 THR 4 18 11 9 81.8 2.3 >sigma
4 88 LEU 7 33 39 20 51.3 0.6 .
4 89 SER 4 14 33 9 27.3 -0.7 .
4 90 GLU 5 29 33 18 54.5 0.8 .
4 91 LEU 7 33 37 20 54.1 0.8 .
4 92 HIS 6 10 32 5 15.6 -1.4 >sigma
4 93 CYS 4 8 19 7 36.8 -0.2 .
4 94 ASP 4 10 13 8 61.5 1.2 >sigma
4 95 LYS 7 26 23 16 69.6 1.6 >sigma
4 96 LEU 7 24 33 11 33.3 -0.4 .
4 97 HIS 6 12 17 7 41.2 0.0 .
4 98 VAL 5 12 22 6 27.3 -0.7 .
4 99 ASP 4 4 14 3 21.4 -1.1 >sigma
4 100 PRO 5 10 21 8 38.1 -0.1 .
4 101 GLU 5 11 16 8 50.0 0.5 .
4 102 ASN 6 8 20 6 30.0 -0.6 .
4 103 PHE 7 8 32 5 15.6 -1.4 >sigma
4 104 ARG 7 14 21 11 52.4 0.7 .
4 105 LEU 7 12 26 9 34.6 -0.3 .
4 106 LEU 7 28 52 22 42.3 0.1 .
4 107 GLY 3 10 20 6 30.0 -0.6 .
4 108 ASN 6 7 15 5 33.3 -0.4 .
4 109 VAL 5 20 45 15 33.3 -0.4 .
4 110 LEU 7 25 65 20 30.8 -0.5 .
4 111 VAL 5 23 43 12 27.9 -0.7 .
4 112 CYS 4 17 22 14 63.6 1.3 >sigma
4 113 VAL 5 27 44 20 45.5 0.3 .
4 114 LEU 7 17 54 12 22.2 -1.0 >sigma
4 115 ALA 3 26 25 13 52.0 0.6 .
4 116 HIS 6 17 15 10 66.7 1.5 >sigma
4 117 HIS 6 11 17 7 41.2 0.0 .
4 118 PHE 7 14 49 8 16.3 -1.4 >sigma
4 119 GLY 3 10 17 5 29.4 -0.6 .
4 120 LYS 7 11 9 5 55.6 0.9 .
4 121 GLU 5 15 19 8 42.1 0.1 .
4 122 PHE 7 19 26 10 38.5 -0.1 .
4 123 THR 4 10 16 8 50.0 0.5 .
4 124 PRO 5 2 17 1 5.9 -2.0 >sigma
4 125 PRO 5 10 30 9 30.0 -0.6 .
4 126 VAL 5 37 44 26 59.1 1.0 >sigma
4 127 GLN 7 12 30 8 26.7 -0.8 .
4 128 ALA 3 14 30 11 36.7 -0.2 .
4 129 ALA 3 26 34 19 55.9 0.9 .
4 130 TYR 6 13 47 10 21.3 -1.1 >sigma
4 131 GLN 7 8 21 6 28.6 -0.7 .
4 132 LYS 7 18 38 10 26.3 -0.8 .
4 133 VAL 5 33 54 26 48.1 0.4 .
4 134 VAL 5 29 49 19 38.8 -0.1 .
4 135 ALA 3 19 17 11 64.7 1.4 >sigma
4 136 GLY 3 11 19 8 42.1 0.1 .
4 137 VAL 5 30 41 19 46.3 0.3 .
4 138 ALA 3 28 30 17 56.7 0.9 .
4 139 ASN 6 11 14 9 64.3 1.3 >sigma
4 140 ALA 3 30 29 20 69.0 1.6 >sigma
4 141 LEU 7 42 51 23 45.1 0.3 .
4 142 ALA 3 19 18 12 66.7 1.5 >sigma
4 143 HIS 6 9 14 8 57.1 0.9 .
4 144 LYS 7 19 37 14 37.8 -0.1 .
4 145 TYR 6 12 20 9 45.0 0.3 .
4 146 HIS 6 5 6 4 66.7 1.5 >sigma
stop_
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