NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
390698 |
1oo9   |
5154 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_1oo9
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 1
_NOE_completeness_stats.Residue_count 294
_NOE_completeness_stats.Total_atom_count 4526
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 1554
_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 0.2
_NOE_completeness_stats.Constraint_unexpanded_count 47
_NOE_completeness_stats.Constraint_count 48
_NOE_completeness_stats.Constraint_exp_unfiltered_count 4539
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 1
_NOE_completeness_stats.Constraint_intraresidue_count 0
_NOE_completeness_stats.Constraint_surplus_count 0
_NOE_completeness_stats.Constraint_observed_count 47
_NOE_completeness_stats.Constraint_expected_count 4539
_NOE_completeness_stats.Constraint_matched_count 11
_NOE_completeness_stats.Constraint_unmatched_count 36
_NOE_completeness_stats.Constraint_exp_nonobs_count 4528
_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 3 1237 0 0.0 -0.5 .
medium-range 0 788 0 0.0 -0.5 .
long-range 0 2321 0 0.0 -0.5 .
intermolecular 44 193 11 5.7 1.4 >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 50 0 0 0 0 0 0 0 0 0 . 0 0.0 0.0
shell 2.00 2.50 599 1 0 0 0 0 0 0 0 1 . 0 0.2 0.2
shell 2.50 3.00 889 1 0 0 0 0 0 0 0 1 . 0 0.1 0.1
shell 3.00 3.50 1166 4 0 0 0 0 0 0 1 1 . 2 0.3 0.2
shell 3.50 4.00 1835 5 0 0 0 0 0 0 0 2 . 3 0.3 0.2
shell 4.00 4.50 2930 9 0 0 0 0 0 0 0 4 . 5 0.3 0.3
shell 4.50 5.00 3829 6 0 0 0 0 0 0 0 1 . 5 0.2 0.2
shell 5.00 5.50 4507 7 0 0 0 0 0 0 0 2 . 5 0.2 0.2
shell 5.50 6.00 5337 7 0 0 0 0 0 0 0 1 . 6 0.1 0.2
shell 6.00 6.50 5943 7 0 0 0 0 0 0 0 0 . 7 0.1 0.2
shell 6.50 7.00 6618 0 0 0 0 0 0 0 0 0 . 0 0.0 0.1
shell 7.00 7.50 7369 0 0 0 0 0 0 0 0 0 . 0 0.0 0.1
shell 7.50 8.00 8317 0 0 0 0 0 0 0 0 0 . 0 0.0 0.1
shell 8.00 8.50 9029 0 0 0 0 0 0 0 0 0 . 0 0.0 0.1
shell 8.50 9.00 9721 0 0 0 0 0 0 0 0 0 . 0 0.0 0.1
sums . . 68139 47 0 0 0 0 0 0 1 13 . 33 . .
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 PHE 7 0 26 0 0.0 -0.2 .
1 2 ARG 7 0 9 0 0.0 -0.2 .
1 3 THR 4 0 20 0 0.0 -0.2 .
1 4 PHE 7 0 29 0 0.0 -0.2 .
1 5 PRO 5 0 11 0 0.0 -0.2 .
1 6 GLY 3 0 15 0 0.0 -0.2 .
1 7 ILE 6 0 46 0 0.0 -0.2 .
1 8 PRO 5 0 18 0 0.0 -0.2 .
1 9 LYS 7 0 46 0 0.0 -0.2 .
1 10 TRP 10 0 65 0 0.0 -0.2 .
1 11 ARG 7 0 19 0 0.0 -0.2 .
1 12 LYS 7 0 27 0 0.0 -0.2 .
1 13 THR 4 0 27 0 0.0 -0.2 .
1 14 HIS 6 0 15 0 0.0 -0.2 .
1 15 LEU 7 0 54 0 0.0 -0.2 .
1 16 THR 4 0 28 0 0.0 -0.2 .
1 17 TYR 6 0 62 0 0.0 -0.2 .
1 18 ARG 7 0 52 0 0.0 -0.2 .
1 19 ILE 6 0 57 0 0.0 -0.2 .
1 20 VAL 5 0 38 0 0.0 -0.2 .
1 21 ASN 6 0 17 0 0.0 -0.2 .
1 22 TYR 6 0 45 0 0.0 -0.2 .
1 23 THR 4 0 35 0 0.0 -0.2 .
1 24 PRO 5 0 9 0 0.0 -0.2 .
1 25 ASP 4 0 22 0 0.0 -0.2 .
1 26 LEU 7 0 51 0 0.0 -0.2 .
1 27 PRO 5 0 18 0 0.0 -0.2 .
1 28 LYS 7 0 26 0 0.0 -0.2 .
1 29 ASP 4 0 13 0 0.0 -0.2 .
1 30 ALA 3 0 27 0 0.0 -0.2 .
1 31 VAL 5 0 56 0 0.0 -0.2 .
1 32 ASP 4 0 23 0 0.0 -0.2 .
1 33 SER 4 0 21 0 0.0 -0.2 .
1 34 ALA 3 0 41 0 0.0 -0.2 .
1 35 VAL 5 0 52 0 0.0 -0.2 .
1 36 GLU 5 0 24 0 0.0 -0.2 .
1 37 LYS 7 0 50 0 0.0 -0.2 .
1 38 ALA 3 0 35 0 0.0 -0.2 .
1 39 LEU 7 0 54 0 0.0 -0.2 .
1 40 LYS 7 0 37 0 0.0 -0.2 .
1 41 VAL 5 0 44 0 0.0 -0.2 .
1 42 TRP 10 0 74 0 0.0 -0.2 .
1 43 GLU 5 0 30 0 0.0 -0.2 .
1 44 GLU 5 0 24 0 0.0 -0.2 .
1 45 VAL 5 0 48 0 0.0 -0.2 .
1 46 THR 4 0 40 0 0.0 -0.2 .
1 47 PRO 5 0 33 0 0.0 -0.2 .
1 48 LEU 7 0 59 0 0.0 -0.2 .
1 49 THR 4 0 17 0 0.0 -0.2 .
1 50 PHE 7 0 54 0 0.0 -0.2 .
1 51 SER 4 0 10 0 0.0 -0.2 .
1 52 ARG 7 0 37 0 0.0 -0.2 .
1 53 LEU 7 0 33 0 0.0 -0.2 .
1 54 TYR 6 0 20 0 0.0 -0.2 .
1 55 GLU 5 0 17 0 0.0 -0.2 .
1 56 GLY 3 0 11 0 0.0 -0.2 .
1 57 GLU 5 0 9 0 0.0 -0.2 .
1 58 ALA 3 0 24 0 0.0 -0.2 .
1 59 ASP 4 0 24 0 0.0 -0.2 .
1 60 ILE 6 0 64 0 0.0 -0.2 .
1 61 MET 6 0 29 0 0.0 -0.2 .
1 62 ILE 6 0 60 0 0.0 -0.2 .
1 63 SER 4 0 27 0 0.0 -0.2 .
1 64 PHE 7 0 47 0 0.0 -0.2 .
1 65 ALA 3 0 21 0 0.0 -0.2 .
1 66 VAL 5 0 27 0 0.0 -0.2 .
1 67 ARG 7 0 31 0 0.0 -0.2 .
1 68 GLU 5 0 14 0 0.0 -0.2 .
1 69 HIS 6 0 21 0 0.0 -0.2 .
1 70 GLY 3 0 6 0 0.0 -0.2 .
1 71 ASP 4 0 18 0 0.0 -0.2 .
1 72 PHE 7 0 22 0 0.0 -0.2 .
1 73 TYR 6 0 30 0 0.0 -0.2 .
1 74 PRO 5 0 16 0 0.0 -0.2 .
1 75 PHE 7 0 51 0 0.0 -0.2 .
1 76 ASP 4 0 10 0 0.0 -0.2 .
1 77 GLY 3 0 19 0 0.0 -0.2 .
1 78 PRO 5 0 15 0 0.0 -0.2 .
1 79 GLY 3 0 10 0 0.0 -0.2 .
1 80 ASN 6 5 16 1 6.3 4.5 >sigma
1 81 VAL 5 7 32 0 0.0 -0.2 .
1 82 LEU 7 6 61 2 3.3 2.3 >sigma
1 83 ALA 3 5 34 3 8.8 6.4 >sigma
1 84 HIS 6 2 38 1 2.6 1.8 >sigma
1 85 ALA 3 6 30 2 6.7 4.8 >sigma
1 86 TYR 6 2 44 0 0.0 -0.2 .
1 87 ALA 3 2 22 0 0.0 -0.2 .
1 88 PRO 5 0 43 0 0.0 -0.2 .
1 89 GLY 3 0 24 0 0.0 -0.2 .
1 90 PRO 5 0 14 0 0.0 -0.2 .
1 91 GLY 3 0 8 0 0.0 -0.2 .
1 92 ILE 6 0 26 0 0.0 -0.2 .
1 93 ASN 6 0 17 0 0.0 -0.2 .
1 94 GLY 3 0 25 0 0.0 -0.2 .
1 95 ASP 4 0 25 0 0.0 -0.2 .
1 96 ALA 3 0 30 0 0.0 -0.2 .
1 97 HIS 6 0 27 0 0.0 -0.2 .
1 98 PHE 7 0 60 0 0.0 -0.2 .
1 99 ASP 4 0 25 0 0.0 -0.2 .
1 100 ASP 4 0 19 0 0.0 -0.2 .
1 101 ASP 4 0 27 0 0.0 -0.2 .
1 102 GLU 5 0 32 0 0.0 -0.2 .
1 103 GLN 7 0 15 0 0.0 -0.2 .
1 104 TRP 10 0 65 0 0.0 -0.2 .
1 105 THR 4 0 29 0 0.0 -0.2 .
1 106 LYS 7 0 48 0 0.0 -0.2 .
1 107 ASP 4 0 11 0 0.0 -0.2 .
1 108 THR 4 0 10 0 0.0 -0.2 .
1 109 THR 4 0 10 0 0.0 -0.2 .
1 110 GLY 3 0 13 0 0.0 -0.2 .
1 111 THR 4 0 30 0 0.0 -0.2 .
1 112 ASN 6 0 18 0 0.0 -0.2 .
1 113 LEU 7 0 53 0 0.0 -0.2 .
1 114 PHE 7 0 74 0 0.0 -0.2 .
1 115 LEU 7 0 52 0 0.0 -0.2 .
1 116 VAL 5 1 54 0 0.0 -0.2 .
1 117 ALA 3 0 37 0 0.0 -0.2 .
1 118 ALA 3 0 35 0 0.0 -0.2 .
1 119 HIS 6 2 46 0 0.0 -0.2 .
1 120 GLU 5 1 44 0 0.0 -0.2 .
1 121 ILE 6 0 60 0 0.0 -0.2 .
1 122 GLY 3 0 28 0 0.0 -0.2 .
1 123 HIS 6 0 40 0 0.0 -0.2 .
1 124 SER 4 1 32 0 0.0 -0.2 .
1 125 LEU 7 0 56 0 0.0 -0.2 .
1 126 GLY 3 0 20 0 0.0 -0.2 .
1 127 LEU 7 0 54 0 0.0 -0.2 .
1 128 PHE 7 0 17 0 0.0 -0.2 .
1 129 HIS 6 0 35 0 0.0 -0.2 .
1 130 SER 4 0 22 0 0.0 -0.2 .
1 131 ALA 3 0 10 0 0.0 -0.2 .
1 132 ASN 6 0 14 0 0.0 -0.2 .
1 133 THR 4 0 14 0 0.0 -0.2 .
1 134 GLU 5 0 12 0 0.0 -0.2 .
1 135 ALA 3 0 27 0 0.0 -0.2 .
1 136 LEU 7 0 45 0 0.0 -0.2 .
1 137 MET 6 0 52 0 0.0 -0.2 .
1 138 TYR 6 0 39 0 0.0 -0.2 .
1 139 PRO 5 0 41 0 0.0 -0.2 .
1 140 LEU 7 1 38 1 2.6 1.8 >sigma
1 141 TYR 6 5 43 1 2.3 1.6 >sigma
1 142 HIS 6 0 11 0 0.0 -0.2 .
1 143 SER 4 0 16 0 0.0 -0.2 .
1 144 LEU 7 0 27 0 0.0 -0.2 .
1 145 THR 4 0 12 0 0.0 -0.2 .
1 146 ASP 4 0 15 0 0.0 -0.2 .
1 147 LEU 7 0 27 0 0.0 -0.2 .
1 148 THR 4 0 15 0 0.0 -0.2 .
1 149 ARG 7 0 16 0 0.0 -0.2 .
1 150 PHE 7 0 45 0 0.0 -0.2 .
1 151 ARG 7 0 17 0 0.0 -0.2 .
1 152 LEU 7 0 50 0 0.0 -0.2 .
1 153 SER 4 0 22 0 0.0 -0.2 .
1 154 GLN 7 0 21 0 0.0 -0.2 .
1 155 ASP 4 0 19 0 0.0 -0.2 .
1 156 ASP 4 0 34 0 0.0 -0.2 .
1 157 ILE 6 0 56 0 0.0 -0.2 .
1 158 ASN 6 0 16 0 0.0 -0.2 .
1 159 GLY 3 0 17 0 0.0 -0.2 .
1 160 ILE 6 0 69 0 0.0 -0.2 .
1 161 GLN 7 0 53 0 0.0 -0.2 .
1 162 SER 4 0 8 0 0.0 -0.2 .
1 163 LEU 7 0 46 0 0.0 -0.2 .
1 164 TYR 6 0 65 0 0.0 -0.2 .
1 165 GLY 3 0 11 0 0.0 -0.2 .
1 166 PRO 5 0 21 0 0.0 -0.2 .
1 167 PRO 5 0 24 0 0.0 -0.2 .
1 168 PRO 5 0 12 0 0.0 -0.2 .
2 1 CYS 4 0 19 0 0.0 -0.2 .
2 2 THR 4 12 33 4 12.1 8.9 >sigma
2 3 CYS 4 11 34 1 2.9 2.0 >sigma
2 4 VAL 5 15 31 4 12.9 9.5 >sigma
2 5 PRO 5 0 22 0 0.0 -0.2 .
2 6 PRO 5 1 32 0 0.0 -0.2 .
2 7 HIS 6 0 14 0 0.0 -0.2 .
2 8 PRO 5 0 33 0 0.0 -0.2 .
2 9 GLN 7 0 34 0 0.0 -0.2 .
2 10 THR 4 0 28 0 0.0 -0.2 .
2 11 ALA 3 0 30 0 0.0 -0.2 .
2 12 PHE 7 0 64 0 0.0 -0.2 .
2 13 CYS 4 0 21 0 0.0 -0.2 .
2 14 ASN 6 0 19 0 0.0 -0.2 .
2 15 SER 4 0 24 0 0.0 -0.2 .
2 16 ASP 4 0 26 0 0.0 -0.2 .
2 17 LEU 7 0 67 0 0.0 -0.2 .
2 18 VAL 5 0 61 0 0.0 -0.2 .
2 19 ILE 6 0 69 0 0.0 -0.2 .
2 20 ARG 7 0 59 0 0.0 -0.2 .
2 21 ALA 3 0 31 0 0.0 -0.2 .
2 22 LYS 7 0 47 0 0.0 -0.2 .
2 23 PHE 7 0 50 0 0.0 -0.2 .
2 24 VAL 5 0 34 0 0.0 -0.2 .
2 25 GLY 3 0 17 0 0.0 -0.2 .
2 26 THR 4 0 12 0 0.0 -0.2 .
2 27 PRO 5 0 24 0 0.0 -0.2 .
2 28 GLU 5 0 10 0 0.0 -0.2 .
2 29 VAL 5 0 23 0 0.0 -0.2 .
2 30 ASN 6 0 11 0 0.0 -0.2 .
2 31 GLN 7 0 7 0 0.0 -0.2 .
2 32 THR 4 0 25 0 0.0 -0.2 .
2 33 THR 4 0 27 0 0.0 -0.2 .
2 34 LEU 7 0 43 0 0.0 -0.2 .
2 35 TYR 6 0 45 0 0.0 -0.2 .
2 36 GLN 7 0 35 0 0.0 -0.2 .
2 37 ARG 7 0 43 0 0.0 -0.2 .
2 38 TYR 6 0 43 0 0.0 -0.2 .
2 39 GLU 5 0 29 0 0.0 -0.2 .
2 40 ILE 6 0 54 0 0.0 -0.2 .
2 41 LYS 7 0 44 0 0.0 -0.2 .
2 42 MET 6 0 49 0 0.0 -0.2 .
2 43 THR 4 0 28 0 0.0 -0.2 .
2 44 LYS 7 0 28 0 0.0 -0.2 .
2 45 MET 6 0 52 0 0.0 -0.2 .
2 46 TYR 6 0 40 0 0.0 -0.2 .
2 47 LYS 7 0 49 0 0.0 -0.2 .
2 48 GLY 3 0 24 0 0.0 -0.2 .
2 49 PHE 7 0 21 0 0.0 -0.2 .
2 50 GLN 7 0 11 0 0.0 -0.2 .
2 51 ALA 3 0 20 0 0.0 -0.2 .
2 52 LEU 7 0 20 0 0.0 -0.2 .
2 53 GLY 3 0 23 0 0.0 -0.2 .
2 54 ASP 4 0 13 0 0.0 -0.2 .
2 55 ALA 3 0 19 0 0.0 -0.2 .
2 56 ALA 3 0 22 0 0.0 -0.2 .
2 57 ASP 4 0 21 0 0.0 -0.2 .
2 58 ILE 6 0 51 0 0.0 -0.2 .
2 59 ARG 7 0 29 0 0.0 -0.2 .
2 60 PHE 7 0 44 0 0.0 -0.2 .
2 61 VAL 5 0 56 0 0.0 -0.2 .
2 62 TYR 6 0 41 0 0.0 -0.2 .
2 63 THR 4 0 37 0 0.0 -0.2 .
2 64 PRO 5 0 40 0 0.0 -0.2 .
2 65 ALA 3 0 27 0 0.0 -0.2 .
2 66 MET 6 1 29 0 0.0 -0.2 .
2 67 GLU 5 0 22 0 0.0 -0.2 .
2 68 SER 4 4 24 0 0.0 -0.2 .
2 69 VAL 5 4 41 2 4.9 3.5 >sigma
2 70 CYS 4 0 28 0 0.0 -0.2 .
2 71 GLY 3 0 18 0 0.0 -0.2 .
2 72 TYR 6 0 43 0 0.0 -0.2 .
2 73 PHE 7 0 15 0 0.0 -0.2 .
2 74 HIS 6 0 27 0 0.0 -0.2 .
2 75 ARG 7 0 14 0 0.0 -0.2 .
2 76 SER 4 0 13 0 0.0 -0.2 .
2 77 HIS 6 0 9 0 0.0 -0.2 .
2 78 ASN 6 0 7 0 0.0 -0.2 .
2 79 ARG 7 0 15 0 0.0 -0.2 .
2 80 SER 4 0 16 0 0.0 -0.2 .
2 81 GLU 5 0 17 0 0.0 -0.2 .
2 82 GLU 5 0 26 0 0.0 -0.2 .
2 83 PHE 7 0 54 0 0.0 -0.2 .
2 84 LEU 7 0 64 0 0.0 -0.2 .
2 85 ILE 6 0 64 0 0.0 -0.2 .
2 86 ALA 3 0 31 0 0.0 -0.2 .
2 87 GLY 3 0 20 0 0.0 -0.2 .
2 88 LYS 7 0 28 0 0.0 -0.2 .
2 89 LEU 7 0 41 0 0.0 -0.2 .
2 90 GLN 7 0 18 0 0.0 -0.2 .
2 91 ASP 4 0 13 0 0.0 -0.2 .
2 92 GLY 3 0 14 0 0.0 -0.2 .
2 93 LEU 7 0 31 0 0.0 -0.2 .
2 94 LEU 7 0 61 0 0.0 -0.2 .
2 95 HIS 6 0 35 0 0.0 -0.2 .
2 96 ILE 6 0 58 0 0.0 -0.2 .
2 97 THR 4 0 31 0 0.0 -0.2 .
2 98 THR 4 0 25 0 0.0 -0.2 .
2 99 CYS 4 0 23 0 0.0 -0.2 .
2 100 SER 4 0 21 0 0.0 -0.2 .
2 101 PHE 7 0 56 0 0.0 -0.2 .
2 102 VAL 5 0 40 0 0.0 -0.2 .
2 103 ALA 3 0 21 0 0.0 -0.2 .
2 104 PRO 5 0 28 0 0.0 -0.2 .
2 105 TRP 10 0 59 0 0.0 -0.2 .
2 106 ASN 6 0 15 0 0.0 -0.2 .
2 107 SER 4 0 14 0 0.0 -0.2 .
2 108 LEU 7 0 50 0 0.0 -0.2 .
2 109 SER 4 0 15 0 0.0 -0.2 .
2 110 LEU 7 0 21 0 0.0 -0.2 .
2 111 ALA 3 0 16 0 0.0 -0.2 .
2 112 GLN 7 0 36 0 0.0 -0.2 .
2 113 ARG 7 0 43 0 0.0 -0.2 .
2 114 ARG 7 0 22 0 0.0 -0.2 .
2 115 GLY 3 0 18 0 0.0 -0.2 .
2 116 PHE 7 0 71 0 0.0 -0.2 .
2 117 THR 4 0 21 0 0.0 -0.2 .
2 118 LYS 7 0 23 0 0.0 -0.2 .
2 119 THR 4 0 22 0 0.0 -0.2 .
2 120 TYR 6 0 42 0 0.0 -0.2 .
2 121 THR 4 0 19 0 0.0 -0.2 .
2 122 VAL 5 0 17 0 0.0 -0.2 .
2 123 GLY 3 0 13 0 0.0 -0.2 .
2 124 CYS 4 0 15 0 0.0 -0.2 .
2 125 GLU 5 0 9 0 0.0 -0.2 .
2 126 GLU 5 0 4 0 0.0 -0.2 .
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