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 |
|
|
623952 |
5mwv   |
34088 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_5mwv
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 15
_NOE_completeness_stats.Residue_count 281
_NOE_completeness_stats.Total_atom_count 4419
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 1551
_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 3.3
_NOE_completeness_stats.Constraint_unexpanded_count 1053
_NOE_completeness_stats.Constraint_count 1844
_NOE_completeness_stats.Constraint_exp_unfiltered_count 1987
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 1715
_NOE_completeness_stats.Constraint_intraresidue_count 0
_NOE_completeness_stats.Constraint_surplus_count 12
_NOE_completeness_stats.Constraint_observed_count 117
_NOE_completeness_stats.Constraint_expected_count 1978
_NOE_completeness_stats.Constraint_matched_count 66
_NOE_completeness_stats.Constraint_unmatched_count 51
_NOE_completeness_stats.Constraint_exp_nonobs_count 1912
_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 39 1026 12 1.2 -0.9 .
medium-range 13 118 4 3.4 -0.0 .
long-range 65 834 50 6.0 0.9 .
intermolecular 0 0 0 . . "no multimer"
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 5 0 0 0 0 0 0 0 0 0 . 0 0.0 0.0
shell 2.00 2.50 204 4 0 0 0 2 0 0 0 2 . 0 2.0 1.9
shell 2.50 3.00 249 9 0 0 0 6 0 0 0 3 . 0 3.6 2.8
shell 3.00 3.50 527 46 0 0 0 39 0 0 0 7 . 0 8.7 6.0
shell 3.50 4.00 993 7 0 0 0 3 0 0 0 4 . 0 0.7 3.3
shell 4.00 4.50 1490 31 0 0 0 5 0 0 0 26 . 0 2.1 2.8
shell 4.50 5.00 2429 10 0 0 0 0 0 0 0 10 . 0 0.4 1.8
shell 5.00 5.50 2908 7 0 0 0 0 0 0 0 7 . 0 0.2 1.3
shell 5.50 6.00 3580 0 0 0 0 0 0 0 0 0 . 0 0.0 0.9
shell 6.00 6.50 4117 1 0 0 0 0 0 0 0 1 . 0 0.0 0.7
shell 6.50 7.00 4645 1 0 0 0 0 0 0 0 1 . 0 0.0 0.5
shell 7.00 7.50 4755 1 0 0 0 0 0 0 0 1 . 0 0.0 0.5
shell 7.50 8.00 5376 0 0 0 0 0 0 0 0 0 . 0 0.0 0.4
shell 8.00 8.50 5585 0 0 0 0 0 0 0 0 0 . 0 0.0 0.3
shell 8.50 9.00 5967 0 0 0 0 0 0 0 0 0 . 0 0.0 0.3
sums . . 42830 117 0 0 0 55 0 0 0 62 . 0 . .
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 3 0 0.0 -0.7 .
1 2 GLU 5 0 7 0 0.0 -0.7 .
1 3 GLU 5 0 8 0 0.0 -0.7 .
1 4 ARG 7 0 8 0 0.0 -0.7 .
1 5 ASN 6 0 7 0 0.0 -0.7 .
1 6 ASP 4 0 7 0 0.0 -0.7 .
1 7 TRP 10 0 12 0 0.0 -0.7 .
1 8 HIS 6 2 9 1 11.1 1.8 >sigma
1 9 PHE 7 2 23 1 4.3 0.3 .
1 10 ASN 6 1 16 1 6.3 0.7 .
1 11 ILE 6 1 32 1 3.1 0.0 .
1 12 GLY 3 1 15 0 0.0 -0.7 .
1 13 ALA 3 2 20 1 5.0 0.5 .
1 14 MET 6 3 17 1 5.9 0.7 .
1 15 TYR 6 1 19 0 0.0 -0.7 .
1 16 GLU 5 1 10 1 10.0 1.6 >sigma
1 17 ILE 6 0 11 0 0.0 -0.7 .
1 18 GLU 5 0 7 0 0.0 -0.7 .
1 19 ASN 6 0 8 0 0.0 -0.7 .
1 20 VAL 5 0 10 0 0.0 -0.7 .
1 21 GLU 5 0 10 0 0.0 -0.7 .
1 22 GLY 3 0 9 0 0.0 -0.7 .
1 23 TYR 6 0 8 0 0.0 -0.7 .
1 24 GLY 3 0 8 0 0.0 -0.7 .
1 25 GLU 5 0 8 0 0.0 -0.7 .
1 26 ASP 4 0 9 0 0.0 -0.7 .
1 27 MET 6 0 8 0 0.0 -0.7 .
1 28 ASP 4 0 8 0 0.0 -0.7 .
1 29 GLY 3 0 7 0 0.0 -0.7 .
1 30 LEU 7 0 8 0 0.0 -0.7 .
1 31 ALA 3 0 12 0 0.0 -0.7 .
1 32 GLU 5 1 8 1 12.5 2.2 >sigma
1 33 PRO 5 0 19 0 0.0 -0.7 .
1 34 SER 4 1 8 1 12.5 2.2 >sigma
1 35 VAL 5 0 17 0 0.0 -0.7 .
1 36 TYR 6 0 24 0 0.0 -0.7 .
1 37 PHE 7 1 24 1 4.2 0.3 .
1 38 ASN 6 1 23 1 4.3 0.3 .
1 39 ALA 3 2 17 1 5.9 0.7 .
1 40 ALA 3 2 18 1 5.6 0.6 .
1 41 ASN 6 2 12 1 8.3 1.2 >sigma
1 42 GLY 3 1 6 1 16.7 3.1 >sigma
1 43 PRO 5 0 8 0 0.0 -0.7 .
1 44 TRP 10 0 10 0 0.0 -0.7 .
1 45 ARG 7 1 22 1 4.5 0.4 .
1 46 ILE 6 1 29 1 3.4 0.1 .
1 47 ALA 3 5 21 1 4.8 0.4 .
1 48 LEU 7 1 27 1 3.7 0.2 .
1 49 ALA 3 1 22 1 4.5 0.4 .
1 50 TYR 6 1 15 0 0.0 -0.7 .
1 51 TYR 6 2 20 1 5.0 0.5 .
1 52 GLN 7 3 9 0 0.0 -0.7 .
1 53 GLU 5 0 9 0 0.0 -0.7 .
1 54 GLY 3 0 8 0 0.0 -0.7 .
1 55 PRO 5 0 7 0 0.0 -0.7 .
1 56 VAL 5 0 9 0 0.0 -0.7 .
1 57 ASP 4 0 9 0 0.0 -0.7 .
1 58 TYR 6 0 9 0 0.0 -0.7 .
1 59 SER 4 0 9 0 0.0 -0.7 .
1 60 ALA 3 0 7 0 0.0 -0.7 .
1 61 GLY 3 0 6 0 0.0 -0.7 .
1 62 LYS 7 0 7 0 0.0 -0.7 .
1 63 ARG 7 0 9 0 0.0 -0.7 .
1 64 GLY 3 0 8 0 0.0 -0.7 .
1 65 THR 4 0 6 0 0.0 -0.7 .
1 66 TRP 10 0 7 0 0.0 -0.7 .
1 67 PHE 7 0 10 0 0.0 -0.7 .
1 68 ASP 4 2 8 1 12.5 2.2 >sigma
1 69 ARG 7 3 43 1 2.3 -0.2 .
1 70 PRO 5 0 24 0 0.0 -0.7 .
1 71 GLU 5 1 20 1 5.0 0.5 .
1 72 LEU 7 3 31 1 3.2 0.1 .
1 73 GLU 5 4 20 1 5.0 0.5 .
1 74 VAL 5 4 26 1 3.8 0.2 .
1 75 HIS 6 3 14 1 7.1 0.9 .
1 76 TYR 6 2 22 1 4.5 0.4 .
1 77 GLN 7 1 9 0 0.0 -0.7 .
1 78 PHE 7 2 8 1 12.5 2.2 >sigma
1 79 LEU 7 0 4 0 0.0 -0.7 .
1 80 GLU 5 0 7 0 0.0 -0.7 .
1 81 ASN 6 0 9 0 0.0 -0.7 .
1 82 ASP 4 0 8 0 0.0 -0.7 .
1 83 ASP 4 0 10 0 0.0 -0.7 .
1 84 PHE 7 0 10 0 0.0 -0.7 .
1 85 SER 4 0 10 0 0.0 -0.7 .
1 86 PHE 7 1 11 1 9.1 1.4 >sigma
1 87 GLY 3 2 14 1 7.1 0.9 .
1 88 LEU 7 1 27 1 3.7 0.2 .
1 89 THR 4 2 17 1 5.9 0.7 .
1 90 GLY 3 2 13 1 7.7 1.1 >sigma
1 91 GLY 3 2 13 1 7.7 1.1 >sigma
1 92 PHE 7 2 13 1 7.7 1.1 >sigma
1 93 ARG 7 1 37 1 2.7 -0.1 .
1 94 ASN 6 0 18 0 0.0 -0.7 .
1 95 TYR 6 1 28 1 3.6 0.1 .
1 96 GLY 3 1 11 1 9.1 1.4 >sigma
1 97 TYR 6 2 8 1 12.5 2.2 >sigma
1 98 HIS 6 0 8 0 0.0 -0.7 .
1 99 TYR 6 0 7 0 0.0 -0.7 .
1 100 VAL 5 0 8 0 0.0 -0.7 .
1 101 ASP 4 0 10 0 0.0 -0.7 .
1 102 GLU 5 0 10 0 0.0 -0.7 .
1 103 PRO 5 0 8 0 0.0 -0.7 .
1 104 GLY 3 0 6 0 0.0 -0.7 .
1 105 LYS 7 0 8 0 0.0 -0.7 .
1 106 ASP 4 0 9 0 0.0 -0.7 .
1 107 THR 4 0 9 0 0.0 -0.7 .
1 108 ALA 3 2 8 1 12.5 2.2 >sigma
1 109 ASN 6 3 7 0 0.0 -0.7 .
1 110 MET 6 2 31 1 3.2 0.1 .
1 111 GLN 7 3 19 2 10.5 1.7 >sigma
1 112 ARG 7 3 27 1 3.7 0.2 .
1 113 TRP 10 2 17 1 5.9 0.7 .
1 114 LYS 7 1 20 1 5.0 0.5 .
1 115 ILE 6 1 20 0 0.0 -0.7 .
1 116 ALA 3 4 25 1 4.0 0.2 .
1 117 PRO 5 0 23 0 0.0 -0.7 .
1 118 ASP 4 3 14 1 7.1 0.9 .
1 119 TRP 10 1 10 1 10.0 1.6 >sigma
1 120 ASP 4 0 7 0 0.0 -0.7 .
1 121 VAL 5 0 10 0 0.0 -0.7 .
1 122 LYS 7 0 14 0 0.0 -0.7 .
1 123 LEU 7 0 9 0 0.0 -0.7 .
1 124 THR 4 1 15 0 0.0 -0.7 .
1 125 ASP 4 0 7 0 0.0 -0.7 .
1 126 ASP 4 0 9 0 0.0 -0.7 .
1 127 LEU 7 1 21 0 0.0 -0.7 .
1 128 ARG 7 1 20 1 5.0 0.5 .
1 129 PHE 7 0 16 0 0.0 -0.7 .
1 130 ASN 6 1 10 1 10.0 1.6 >sigma
1 131 GLY 3 2 11 1 9.1 1.4 >sigma
1 132 TRP 10 1 13 1 7.7 1.1 >sigma
1 133 LEU 7 0 22 0 0.0 -0.7 .
1 134 SER 4 1 15 1 6.7 0.8 .
1 135 MET 6 1 24 0 0.0 -0.7 .
1 136 TYR 6 2 26 1 3.8 0.2 .
1 137 LYS 7 2 46 1 2.2 -0.2 .
1 138 PHE 7 0 27 0 0.0 -0.7 .
1 139 ALA 3 2 29 1 3.4 0.1 .
1 140 ASN 6 4 13 2 15.4 2.8 >sigma
1 141 ASP 4 3 17 2 11.8 2.0 >sigma
1 142 LEU 7 4 38 2 5.3 0.5 .
1 143 ASN 6 5 20 2 10.0 1.6 >sigma
1 144 THR 4 4 13 3 23.1 4.6 >sigma
1 145 THR 4 4 19 2 10.5 1.7 >sigma
1 146 GLY 3 4 13 2 15.4 2.8 >sigma
1 147 TYR 6 2 10 1 10.0 1.6 >sigma
1 148 ALA 3 1 13 1 7.7 1.1 >sigma
1 149 ASP 4 2 13 1 7.7 1.1 >sigma
1 150 THR 4 1 20 1 5.0 0.5 .
1 151 ARG 7 1 17 1 5.9 0.7 .
1 152 VAL 5 0 19 0 0.0 -0.7 .
1 153 GLU 5 2 12 1 8.3 1.2 >sigma
1 154 THR 4 2 25 1 4.0 0.2 .
1 155 GLU 5 1 20 1 5.0 0.5 .
1 156 THR 4 1 16 1 6.3 0.7 .
1 157 GLY 3 2 13 1 7.7 1.1 >sigma
1 158 LEU 7 2 19 1 5.3 0.5 .
1 159 GLN 7 1 26 1 3.8 0.2 .
1 160 TYR 6 1 16 1 6.3 0.7 .
1 161 THR 4 0 23 0 0.0 -0.7 .
1 162 PHE 7 1 27 1 3.7 0.2 .
1 163 ASN 6 2 22 2 9.1 1.4 >sigma
1 164 GLU 5 1 21 1 4.8 0.4 .
1 165 THR 4 0 15 0 0.0 -0.7 .
1 166 VAL 5 2 29 2 6.9 0.9 .
1 167 ALA 3 1 22 0 0.0 -0.7 .
1 168 LEU 7 2 42 1 2.4 -0.1 .
1 169 ARG 7 1 28 1 3.6 0.1 .
1 170 VAL 5 2 25 1 4.0 0.2 .
1 171 ASN 6 2 18 1 5.6 0.6 .
1 172 TYR 6 2 19 1 5.3 0.5 .
1 173 TYR 6 0 14 0 0.0 -0.7 .
1 174 LEU 7 1 17 1 5.9 0.7 .
1 175 GLU 5 0 9 0 0.0 -0.7 .
1 176 ARG 7 0 10 0 0.0 -0.7 .
1 177 GLY 3 0 8 0 0.0 -0.7 .
1 178 PHE 7 0 8 0 0.0 -0.7 .
1 179 ASN 6 0 9 0 0.0 -0.7 .
1 180 MET 6 0 9 0 0.0 -0.7 .
1 181 ASP 4 0 9 0 0.0 -0.7 .
1 182 ASP 4 0 8 0 0.0 -0.7 .
1 183 SER 4 0 8 0 0.0 -0.7 .
1 184 ARG 7 0 8 0 0.0 -0.7 .
1 185 ASN 6 0 8 0 0.0 -0.7 .
1 186 ASN 6 0 8 0 0.0 -0.7 .
1 187 GLY 3 0 7 0 0.0 -0.7 .
1 188 GLU 5 0 8 0 0.0 -0.7 .
1 189 PHE 7 0 9 0 0.0 -0.7 .
1 190 SER 4 0 7 0 0.0 -0.7 .
1 191 THR 4 0 7 0 0.0 -0.7 .
1 192 GLN 7 0 8 0 0.0 -0.7 .
1 193 GLU 5 0 9 0 0.0 -0.7 .
1 194 ILE 6 0 18 0 0.0 -0.7 .
1 195 ARG 7 1 11 1 9.1 1.4 >sigma
1 196 ALA 3 2 18 1 5.6 0.6 .
1 197 TYR 6 2 26 1 3.8 0.2 .
1 198 LEU 7 0 28 0 0.0 -0.7 .
1 199 PRO 5 0 24 0 0.0 -0.7 .
1 200 LEU 7 1 19 1 5.3 0.5 .
1 201 THR 4 0 12 0 0.0 -0.7 .
1 202 LEU 7 2 10 2 20.0 3.9 >sigma
1 203 GLY 3 1 6 1 16.7 3.1 >sigma
1 204 ASN 6 1 5 1 20.0 3.9 >sigma
1 205 HIS 6 2 10 2 20.0 3.9 >sigma
1 206 SER 4 1 15 1 6.7 0.8 .
1 207 VAL 5 1 33 1 3.0 0.0 .
1 208 THR 4 1 28 1 3.6 0.1 .
1 209 PRO 5 0 25 0 0.0 -0.7 .
1 210 TYR 6 1 22 1 4.5 0.4 .
1 211 THR 4 1 18 1 5.6 0.6 .
1 212 ARG 7 0 10 0 0.0 -0.7 .
1 213 ILE 6 0 10 0 0.0 -0.7 .
1 214 GLY 3 0 7 0 0.0 -0.7 .
1 215 LEU 7 0 9 0 0.0 -0.7 .
1 216 ASP 4 0 9 0 0.0 -0.7 .
1 217 ARG 7 0 9 0 0.0 -0.7 .
1 218 TRP 10 0 9 0 0.0 -0.7 .
1 219 SER 4 0 7 0 0.0 -0.7 .
1 220 ASN 6 0 7 0 0.0 -0.7 .
1 221 TRP 10 0 8 0 0.0 -0.7 .
1 222 ASP 4 0 8 0 0.0 -0.7 .
1 223 TRP 10 0 8 0 0.0 -0.7 .
1 224 GLN 7 0 9 0 0.0 -0.7 .
1 225 ASP 4 0 9 0 0.0 -0.7 .
1 226 ASP 4 0 8 0 0.0 -0.7 .
1 227 ILE 6 0 10 0 0.0 -0.7 .
1 228 GLU 5 0 9 0 0.0 -0.7 .
1 229 ARG 7 0 10 0 0.0 -0.7 .
1 230 GLU 5 0 10 0 0.0 -0.7 .
1 231 GLY 3 0 8 0 0.0 -0.7 .
1 232 HIS 6 0 7 0 0.0 -0.7 .
1 233 ASP 4 0 8 0 0.0 -0.7 .
1 234 PHE 7 0 8 0 0.0 -0.7 .
1 235 ASN 6 0 6 0 0.0 -0.7 .
1 236 ARG 7 0 7 0 0.0 -0.7 .
1 237 VAL 5 0 14 0 0.0 -0.7 .
1 238 GLY 3 1 14 1 7.1 0.9 .
1 239 LEU 7 1 22 1 4.5 0.4 .
1 240 PHE 7 1 23 1 4.3 0.3 .
1 241 TYR 6 1 32 1 3.1 0.0 .
1 242 GLY 3 2 13 1 7.7 1.1 >sigma
1 243 TYR 6 3 19 1 5.3 0.5 .
1 244 ASP 4 1 6 0 0.0 -0.7 .
1 245 PHE 7 0 8 0 0.0 -0.7 .
1 246 GLN 7 0 10 0 0.0 -0.7 .
1 247 ASN 6 0 9 0 0.0 -0.7 .
1 248 GLY 3 0 7 0 0.0 -0.7 .
1 249 LEU 7 0 20 0 0.0 -0.7 .
1 250 SER 4 1 14 1 7.1 0.9 .
1 251 VAL 5 3 38 1 2.6 -0.1 .
1 252 SER 4 3 12 1 8.3 1.2 >sigma
1 253 LEU 7 1 25 1 4.0 0.2 .
1 254 GLU 5 1 16 1 6.3 0.7 .
1 255 TYR 6 1 17 1 5.9 0.7 .
1 256 ALA 3 0 10 0 0.0 -0.7 .
1 257 PHE 7 0 8 0 0.0 -0.7 .
1 258 GLU 5 0 10 0 0.0 -0.7 .
1 259 TRP 10 0 10 0 0.0 -0.7 .
1 260 GLN 7 0 9 0 0.0 -0.7 .
1 261 ASP 4 0 8 0 0.0 -0.7 .
1 262 HIS 6 0 8 0 0.0 -0.7 .
1 263 ASP 4 0 8 0 0.0 -0.7 .
1 264 GLU 5 0 8 0 0.0 -0.7 .
1 265 GLY 3 0 7 0 0.0 -0.7 .
1 266 ASP 4 0 7 0 0.0 -0.7 .
1 267 SER 4 0 8 0 0.0 -0.7 .
1 268 ASP 4 0 8 0 0.0 -0.7 .
1 269 LYS 7 0 9 0 0.0 -0.7 .
1 270 PHE 7 0 9 0 0.0 -0.7 .
1 271 HIS 6 0 8 0 0.0 -0.7 .
1 272 TYR 6 0 9 0 0.0 -0.7 .
1 273 ALA 3 0 11 0 0.0 -0.7 .
1 274 GLY 3 1 9 1 11.1 1.8 >sigma
1 275 VAL 5 0 16 0 0.0 -0.7 .
1 276 GLY 3 1 17 1 5.9 0.7 .
1 277 VAL 5 3 24 1 4.2 0.3 .
1 278 ASN 6 2 13 1 7.7 1.1 >sigma
1 279 TYR 6 1 24 1 4.2 0.3 .
1 280 SER 4 1 8 0 0.0 -0.7 .
1 281 PHE 7 2 11 1 9.1 1.4 >sigma
stop_
save_
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