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 |
|
|
442079 |
2kbx   |
16063 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2kbx
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 20
_NOE_completeness_stats.Residue_count 243
_NOE_completeness_stats.Total_atom_count 3735
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 1327
_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 12.5
_NOE_completeness_stats.Constraint_unexpanded_count 1108
_NOE_completeness_stats.Constraint_count 1108
_NOE_completeness_stats.Constraint_exp_unfiltered_count 2787
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 46
_NOE_completeness_stats.Constraint_intraresidue_count 335
_NOE_completeness_stats.Constraint_surplus_count 16
_NOE_completeness_stats.Constraint_observed_count 711
_NOE_completeness_stats.Constraint_expected_count 2778
_NOE_completeness_stats.Constraint_matched_count 346
_NOE_completeness_stats.Constraint_unmatched_count 365
_NOE_completeness_stats.Constraint_exp_nonobs_count 2432
_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 322 1077 181 16.8 1.0 >sigma
medium-range 183 835 72 8.6 -0.1 .
long-range 206 839 93 11.1 0.3 .
intermolecular 0 27 0 0.0 -1.2 >sigma
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 29 14 0 0 7 0 6 0 1 0 . 0 48.3 48.3
shell 2.00 2.50 227 64 0 1 27 0 11 1 20 4 . 0 28.2 30.5
shell 2.50 3.00 438 50 0 0 23 2 10 1 14 0 . 0 11.4 18.4
shell 3.00 3.50 782 102 0 0 30 0 34 1 32 3 . 2 13.0 15.6
shell 3.50 4.00 1302 116 0 0 11 0 38 5 45 8 . 9 8.9 12.5
shell 4.00 4.50 1979 146 0 0 5 0 53 7 56 12 . 13 7.4 10.3
shell 4.50 5.00 2994 99 0 0 0 0 16 7 36 17 . 23 3.3 7.6
shell 5.00 5.50 3698 60 0 0 0 0 1 1 21 12 . 25 1.6 5.7
shell 5.50 6.00 4120 33 0 0 0 0 0 0 2 7 . 24 0.8 4.4
shell 6.00 6.50 4573 20 0 0 0 0 0 0 0 0 . 20 0.4 3.5
shell 6.50 7.00 5037 6 0 0 0 0 0 0 0 0 . 6 0.1 2.8
shell 7.00 7.50 5325 1 0 0 0 0 0 0 0 0 . 1 0.0 2.3
shell 7.50 8.00 5845 0 0 0 0 0 0 0 0 0 . 0 0.0 2.0
shell 8.00 8.50 6360 0 0 0 0 0 0 0 0 0 . 0 0.0 1.7
shell 8.50 9.00 6953 0 0 0 0 0 0 0 0 0 . 0 0.0 1.4
sums . . 49662 711 0 1 103 2 169 23 227 63 . 123 . .
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 MET 6 0 4 0 0.0 -0.5 .
1 2 ASP 4 0 16 0 0.0 -0.5 .
1 3 ASP 4 0 8 0 0.0 -0.5 .
1 4 ILE 6 0 21 0 0.0 -0.5 .
1 5 PHE 7 0 18 0 0.0 -0.5 .
1 6 THR 4 0 20 0 0.0 -0.5 .
1 7 GLN 7 0 18 0 0.0 -0.5 .
1 8 CYS 4 0 25 0 0.0 -0.5 .
1 9 ARG 7 0 15 0 0.0 -0.5 .
1 10 GLU 5 0 22 0 0.0 -0.5 .
1 11 GLY 3 0 14 0 0.0 -0.5 .
1 12 ASN 6 0 24 0 0.0 -0.5 .
1 13 ALA 3 0 20 0 0.0 -0.5 .
1 14 VAL 5 0 24 0 0.0 -0.5 .
1 15 ALA 3 0 30 0 0.0 -0.5 .
1 16 VAL 5 0 39 0 0.0 -0.5 .
1 17 ARG 7 0 22 0 0.0 -0.5 .
1 18 LEU 7 0 26 0 0.0 -0.5 .
1 19 TRP 10 0 31 0 0.0 -0.5 .
1 20 LEU 7 0 29 0 0.0 -0.5 .
1 21 ASP 4 0 10 0 0.0 -0.5 .
1 22 ASN 6 0 13 0 0.0 -0.5 .
1 23 THR 4 0 7 0 0.0 -0.5 .
1 24 GLU 5 0 12 0 0.0 -0.5 .
1 25 ASN 6 0 13 0 0.0 -0.5 .
1 26 ASP 4 0 8 0 0.0 -0.5 .
1 27 LEU 7 0 11 0 0.0 -0.5 .
1 28 ASN 6 0 11 0 0.0 -0.5 .
1 29 GLN 7 0 7 0 0.0 -0.5 .
1 30 GLY 3 0 12 0 0.0 -0.5 .
1 31 ASP 4 0 19 0 0.0 -0.5 .
1 32 ASP 4 0 8 0 0.0 -0.5 .
1 33 HIS 6 0 20 0 0.0 -0.5 .
1 34 GLY 3 0 9 0 0.0 -0.5 .
1 35 PHE 7 0 41 0 0.0 -0.5 .
1 36 SER 4 0 16 0 0.0 -0.5 .
1 37 PRO 5 0 26 0 0.0 -0.5 .
1 38 LEU 7 0 41 0 0.0 -0.5 .
1 39 HIS 6 0 31 0 0.0 -0.5 .
1 40 TRP 10 0 23 0 0.0 -0.5 .
1 41 ALA 3 0 24 0 0.0 -0.5 .
1 42 CYS 4 0 22 0 0.0 -0.5 .
1 43 ARG 7 0 22 0 0.0 -0.5 .
1 44 GLU 5 0 20 0 0.0 -0.5 .
1 45 GLY 3 0 12 0 0.0 -0.5 .
1 46 ARG 7 0 39 0 0.0 -0.5 .
1 47 SER 4 0 15 0 0.0 -0.5 .
1 48 ALA 3 0 18 0 0.0 -0.5 .
1 49 VAL 5 0 35 0 0.0 -0.5 .
1 50 VAL 5 0 48 0 0.0 -0.5 .
1 51 GLU 5 0 32 0 0.0 -0.5 .
1 52 MET 6 0 24 0 0.0 -0.5 .
1 53 LEU 7 0 47 0 0.0 -0.5 .
1 54 ILE 6 0 45 0 0.0 -0.5 .
1 55 MET 6 0 18 0 0.0 -0.5 .
1 56 ARG 7 0 22 0 0.0 -0.5 .
1 57 GLY 3 0 9 0 0.0 -0.5 .
1 58 ALA 3 0 22 0 0.0 -0.5 .
1 59 ARG 7 0 17 0 0.0 -0.5 .
1 60 ILE 6 0 42 0 0.0 -0.5 .
1 61 ASN 6 0 19 0 0.0 -0.5 .
1 62 VAL 5 0 23 0 0.0 -0.5 .
1 63 MET 6 0 25 0 0.0 -0.5 .
1 64 ASN 6 0 22 0 0.0 -0.5 .
1 65 ARG 7 0 21 0 0.0 -0.5 .
1 66 GLY 3 0 18 0 0.0 -0.5 .
1 67 ASP 4 0 11 0 0.0 -0.5 .
1 68 ASP 4 0 22 0 0.0 -0.5 .
1 69 THR 4 0 21 0 0.0 -0.5 .
1 70 PRO 5 0 31 0 0.0 -0.5 .
1 71 LEU 7 0 41 0 0.0 -0.5 .
1 72 HIS 6 0 31 0 0.0 -0.5 .
1 73 LEU 7 0 34 0 0.0 -0.5 .
1 74 ALA 3 0 28 0 0.0 -0.5 .
1 75 ALA 3 0 27 0 0.0 -0.5 .
1 76 SER 4 0 15 0 0.0 -0.5 .
1 77 HIS 6 0 11 0 0.0 -0.5 .
1 78 GLY 3 0 11 0 0.0 -0.5 .
1 79 HIS 6 0 18 0 0.0 -0.5 .
1 80 ARG 7 0 17 0 0.0 -0.5 .
1 81 ASP 4 0 15 0 0.0 -0.5 .
1 82 ILE 6 0 42 0 0.0 -0.5 .
1 83 VAL 5 0 41 0 0.0 -0.5 .
1 84 GLN 7 0 19 0 0.0 -0.5 .
1 85 LYS 7 0 32 0 0.0 -0.5 .
1 86 LEU 7 0 32 0 0.0 -0.5 .
1 87 LEU 7 0 40 0 0.0 -0.5 .
1 88 GLN 7 0 14 0 0.0 -0.5 .
1 89 TYR 6 0 27 0 0.0 -0.5 .
1 90 LYS 7 0 31 0 0.0 -0.5 .
1 91 ALA 3 0 20 0 0.0 -0.5 .
1 92 ASP 4 0 20 0 0.0 -0.5 .
1 93 ILE 6 0 55 0 0.0 -0.5 .
1 94 ASN 6 0 22 0 0.0 -0.5 .
1 95 ALA 3 0 13 0 0.0 -0.5 .
1 96 VAL 5 0 32 0 0.0 -0.5 .
1 97 ASN 6 0 24 0 0.0 -0.5 .
1 98 GLU 5 0 15 0 0.0 -0.5 .
1 99 HIS 6 0 15 0 0.0 -0.5 .
1 100 GLY 3 0 19 0 0.0 -0.5 .
1 101 ASN 6 0 14 0 0.0 -0.5 .
1 102 VAL 5 0 38 0 0.0 -0.5 .
1 103 PRO 5 0 42 0 0.0 -0.5 .
1 104 LEU 7 0 57 0 0.0 -0.5 .
1 105 HIS 6 0 30 0 0.0 -0.5 .
1 106 TYR 6 0 24 0 0.0 -0.5 .
1 107 ALA 3 0 24 0 0.0 -0.5 .
1 108 CYS 4 0 22 0 0.0 -0.5 .
1 109 PHE 7 0 32 0 0.0 -0.5 .
1 110 TRP 10 0 19 0 0.0 -0.5 .
1 111 GLY 3 0 10 0 0.0 -0.5 .
1 112 GLN 7 0 23 0 0.0 -0.5 .
1 113 ASP 4 0 9 0 0.0 -0.5 .
1 114 GLN 7 0 18 0 0.0 -0.5 .
1 115 VAL 5 0 43 0 0.0 -0.5 .
1 116 ALA 3 0 27 0 0.0 -0.5 .
1 117 GLU 5 0 17 0 0.0 -0.5 .
1 118 ASP 4 0 15 0 0.0 -0.5 .
1 119 LEU 7 0 60 0 0.0 -0.5 .
1 120 VAL 5 0 43 0 0.0 -0.5 .
1 121 ALA 3 0 15 0 0.0 -0.5 .
1 122 ASN 6 0 21 0 0.0 -0.5 .
1 123 GLY 3 0 11 0 0.0 -0.5 .
1 124 ALA 3 0 28 0 0.0 -0.5 .
1 125 LEU 7 0 26 0 0.0 -0.5 .
1 126 VAL 5 0 35 0 0.0 -0.5 .
1 127 SER 4 0 16 0 0.0 -0.5 .
1 128 ILE 6 0 22 0 0.0 -0.5 .
1 129 CYS 4 0 15 0 0.0 -0.5 .
1 130 ASN 6 0 27 0 0.0 -0.5 .
1 131 LYS 7 0 14 0 0.0 -0.5 .
1 132 TYR 6 0 14 0 0.0 -0.5 .
1 133 GLY 3 0 14 0 0.0 -0.5 .
1 134 GLU 5 0 16 0 0.0 -0.5 .
1 135 MET 6 0 29 0 0.0 -0.5 .
1 136 PRO 5 0 41 0 0.0 -0.5 .
1 137 VAL 5 0 40 0 0.0 -0.5 .
1 138 ASP 4 0 21 0 0.0 -0.5 .
1 139 LYS 7 0 23 0 0.0 -0.5 .
1 140 ALA 3 0 34 0 0.0 -0.5 .
1 141 LYS 7 0 26 0 0.0 -0.5 .
1 142 ALA 3 0 16 0 0.0 -0.5 .
1 143 PRO 5 0 25 0 0.0 -0.5 .
1 144 LEU 7 0 10 0 0.0 -0.5 .
1 145 ARG 7 0 32 0 0.0 -0.5 .
1 146 GLU 5 0 21 0 0.0 -0.5 .
1 147 LEU 7 0 17 0 0.0 -0.5 .
1 148 LEU 7 0 31 0 0.0 -0.5 .
1 149 ARG 7 0 44 0 0.0 -0.5 .
1 150 GLU 5 0 19 0 0.0 -0.5 .
1 151 ARG 7 0 19 0 0.0 -0.5 .
1 152 ALA 3 0 22 0 0.0 -0.5 .
1 153 GLU 5 0 22 0 0.0 -0.5 .
1 154 LYS 7 0 18 0 0.0 -0.5 .
1 155 MET 6 0 14 0 0.0 -0.5 .
1 156 GLY 3 0 10 0 0.0 -0.5 .
1 157 GLN 7 0 10 0 0.0 -0.5 .
1 158 ASN 6 0 18 0 0.0 -0.5 .
1 159 LEU 7 0 13 0 0.0 -0.5 .
1 160 ASN 6 0 5 0 0.0 -0.5 .
1 161 ARG 7 0 6 0 0.0 -0.5 .
1 162 ILE 6 0 10 0 0.0 -0.5 .
1 163 PRO 5 0 10 0 0.0 -0.5 .
1 164 TYR 6 0 9 0 0.0 -0.5 .
1 165 LYS 7 0 11 0 0.0 -0.5 .
1 166 ASP 4 0 13 0 0.0 -0.5 .
1 167 THR 4 0 11 0 0.0 -0.5 .
1 168 PHE 7 0 15 0 0.0 -0.5 .
1 169 TRP 10 0 8 0 0.0 -0.5 .
1 170 LYS 7 0 9 0 0.0 -0.5 .
1 171 GLY 3 0 5 0 0.0 -0.5 .
2 1 MET 6 0 4 0 0.0 -0.5 .
2 2 ALA 3 0 7 0 0.0 -0.5 .
2 3 ASN 6 0 7 0 0.0 -0.5 .
2 4 ALA 3 1 10 1 10.0 -0.1 .
2 5 LEU 7 2 6 2 33.3 1.0 .
2 6 ALA 3 7 12 7 58.3 2.2 >sigma
2 7 SER 4 11 9 7 77.8 3.1 >sigma
2 8 ALA 3 15 19 10 52.6 1.9 >sigma
2 9 THR 4 35 22 15 68.2 2.6 >sigma
2 10 CYS 4 34 38 20 52.6 1.9 >sigma
2 11 GLU 5 29 31 10 32.3 0.9 .
2 12 ARG 7 25 37 11 29.7 0.8 .
2 13 CYS 4 25 18 11 61.1 2.3 >sigma
2 14 LYS 7 27 26 11 42.3 1.4 >sigma
2 15 GLY 3 23 17 12 70.6 2.7 >sigma
2 16 GLY 3 15 17 11 64.7 2.4 >sigma
2 17 PHE 7 48 62 25 40.3 1.3 >sigma
2 18 ALA 3 26 15 10 66.7 2.5 >sigma
2 19 PRO 5 22 30 11 36.7 1.2 >sigma
2 20 ALA 3 17 14 9 64.3 2.4 >sigma
2 21 GLU 5 24 25 12 48.0 1.7 >sigma
2 22 LYS 7 19 22 10 45.5 1.6 >sigma
2 23 ILE 6 59 58 25 43.1 1.4 >sigma
2 24 VAL 5 48 33 20 60.6 2.3 >sigma
2 25 ASN 6 43 28 20 71.4 2.8 >sigma
2 26 SER 4 25 17 11 64.7 2.4 >sigma
2 27 ASN 6 19 11 6 54.5 2.0 >sigma
2 28 GLY 3 24 14 12 85.7 3.4 >sigma
2 29 GLU 5 28 30 14 46.7 1.6 >sigma
2 30 LEU 7 55 53 28 52.8 1.9 >sigma
2 31 TYR 6 48 55 15 27.3 0.7 .
2 32 HIS 6 35 43 16 37.2 1.2 >sigma
2 33 GLU 5 19 28 9 32.1 0.9 .
2 34 GLN 7 23 27 15 55.6 2.0 >sigma
2 35 CYS 4 27 38 17 44.7 1.5 >sigma
2 36 PHE 7 23 40 11 27.5 0.7 .
2 37 VAL 5 36 39 17 43.6 1.5 >sigma
2 38 CYS 4 24 31 13 41.9 1.4 >sigma
2 39 ALA 3 16 31 10 32.3 0.9 .
2 40 GLN 7 15 22 11 50.0 1.8 >sigma
2 41 CYS 4 15 19 9 47.4 1.6 >sigma
2 42 PHE 7 22 34 13 38.2 1.2 >sigma
2 43 GLN 7 16 16 9 56.3 2.1 >sigma
2 44 GLN 7 16 18 8 44.4 1.5 >sigma
2 45 PHE 7 3 26 1 3.8 -0.4 .
2 46 PRO 5 7 11 3 27.3 0.7 .
2 47 GLU 5 13 10 7 70.0 2.7 >sigma
2 48 GLY 3 13 13 7 53.8 1.9 >sigma
2 49 LEU 7 14 10 7 70.0 2.7 >sigma
2 50 PHE 7 12 40 5 12.5 0.0 .
2 51 TYR 6 9 28 2 7.1 -0.2 .
2 52 GLU 5 15 18 7 38.9 1.3 >sigma
2 53 PHE 7 27 32 8 25.0 0.6 .
2 54 GLU 5 10 11 2 18.2 0.3 .
2 55 GLY 3 10 7 4 57.1 2.1 >sigma
2 56 ARG 7 18 35 8 22.9 0.5 .
2 57 LYS 7 18 41 10 24.4 0.6 .
2 58 TYR 6 20 54 11 20.4 0.4 .
2 59 CYS 4 18 25 9 36.0 1.1 >sigma
2 60 GLU 5 19 31 10 32.3 0.9 .
2 61 HIS 6 26 21 14 66.7 2.5 >sigma
2 62 ASP 4 18 21 8 38.1 1.2 >sigma
2 63 PHE 7 22 53 12 22.6 0.5 .
2 64 GLN 7 28 27 15 55.6 2.0 >sigma
2 65 MET 6 16 27 10 37.0 1.2 >sigma
2 66 LEU 7 17 28 6 21.4 0.4 .
2 67 PHE 7 18 28 6 21.4 0.4 .
2 68 ALA 3 10 14 6 42.9 1.4 >sigma
2 69 PRO 5 0 8 0 0.0 -0.5 .
2 70 CYS 4 0 5 0 0.0 -0.5 .
stop_
save_
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