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 |
|
|
621022 |
6amv   |
30331 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_6amv
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 20
_NOE_completeness_stats.Residue_count 255
_NOE_completeness_stats.Total_atom_count 3938
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 1392
_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 16.4
_NOE_completeness_stats.Constraint_unexpanded_count 1484
_NOE_completeness_stats.Constraint_count 1484
_NOE_completeness_stats.Constraint_exp_unfiltered_count 3111
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 124
_NOE_completeness_stats.Constraint_intraresidue_count 134
_NOE_completeness_stats.Constraint_surplus_count 20
_NOE_completeness_stats.Constraint_observed_count 1206
_NOE_completeness_stats.Constraint_expected_count 3097
_NOE_completeness_stats.Constraint_matched_count 507
_NOE_completeness_stats.Constraint_unmatched_count 699
_NOE_completeness_stats.Constraint_exp_nonobs_count 2590
_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 286 967 114 11.8 -0.6 .
medium-range 187 478 62 13.0 -0.4 .
long-range 733 1652 331 20.0 1.0 >sigma
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 37 15 0 0 6 5 2 1 1 0 . 0 40.5 40.5
shell 2.00 2.50 387 80 0 0 14 29 20 11 4 2 . 0 20.7 22.4
shell 2.50 3.00 544 131 0 1 7 44 44 27 6 1 . 1 24.1 23.3
shell 3.00 3.50 814 115 0 0 2 18 38 38 12 6 . 1 14.1 19.1
shell 3.50 4.00 1315 166 0 0 1 8 38 60 46 10 . 3 12.6 16.4
shell 4.00 4.50 1956 230 0 0 0 1 8 53 106 43 . 19 11.8 14.6
shell 4.50 5.00 2803 221 0 0 0 0 2 26 48 82 . 63 7.9 12.2
shell 5.00 5.50 3390 132 0 0 0 0 0 3 17 44 . 68 3.9 9.7
shell 5.50 6.00 3880 76 0 0 0 0 0 0 1 13 . 62 2.0 7.7
shell 6.00 6.50 4418 32 0 0 0 0 0 0 0 0 . 32 0.7 6.1
shell 6.50 7.00 5166 7 0 0 0 0 0 0 0 0 . 7 0.1 4.9
shell 7.00 7.50 5402 1 0 0 0 0 0 0 0 0 . 1 0.0 4.0
shell 7.50 8.00 5983 0 0 0 0 0 0 0 0 0 . 0 0.0 3.3
shell 8.00 8.50 6273 0 0 0 0 0 0 0 0 0 . 0 0.0 2.8
shell 8.50 9.00 6730 0 0 0 0 0 0 0 0 0 . 0 0.0 2.5
sums . . 49098 1206 0 1 30 105 152 219 241 201 . 257 . .
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 -0.8 .
1 2 GLY 3 0 6 0 0.0 -0.8 .
1 3 GLN 7 0 7 0 0.0 -0.8 .
1 4 GLN 7 0 9 0 0.0 -0.8 .
1 5 PRO 5 0 8 0 0.0 -0.8 .
1 6 GLY 3 0 6 0 0.0 -0.8 .
1 7 LYS 7 0 8 0 0.0 -0.8 .
1 8 VAL 5 0 10 0 0.0 -0.8 .
1 9 LEU 7 0 8 0 0.0 -0.8 .
1 10 GLY 3 0 6 0 0.0 -0.8 .
1 11 ASP 4 0 6 0 0.0 -0.8 .
1 12 GLN 7 0 7 0 0.0 -0.8 .
1 13 ARG 7 0 8 0 0.0 -0.8 .
1 14 ARG 7 0 9 0 0.0 -0.8 .
1 15 PRO 5 0 8 0 0.0 -0.8 .
1 16 SER 4 0 7 0 0.0 -0.8 .
1 17 LEU 7 0 8 0 0.0 -0.8 .
1 18 PRO 5 0 7 0 0.0 -0.8 .
1 19 ALA 3 0 5 0 0.0 -0.8 .
1 20 LEU 7 0 5 0 0.0 -0.8 .
1 21 HIS 6 0 6 0 0.0 -0.8 .
1 22 PHE 7 0 7 0 0.0 -0.8 .
1 23 ILE 6 0 8 0 0.0 -0.8 .
1 24 LYS 7 0 8 0 0.0 -0.8 .
1 25 GLY 3 0 7 0 0.0 -0.8 .
1 26 ALA 3 0 5 0 0.0 -0.8 .
1 27 GLY 3 0 5 0 0.0 -0.8 .
1 28 LYS 7 0 7 0 0.0 -0.8 .
1 29 ARG 7 0 8 0 0.0 -0.8 .
1 30 GLU 5 0 9 0 0.0 -0.8 .
1 31 SER 4 0 8 0 0.0 -0.8 .
1 32 SER 4 0 6 0 0.0 -0.8 .
1 33 ARG 7 0 7 0 0.0 -0.8 .
1 34 HIS 6 0 7 0 0.0 -0.8 .
1 35 GLY 3 0 6 0 0.0 -0.8 .
1 36 GLY 3 0 6 0 0.0 -0.8 .
1 37 PRO 5 0 7 0 0.0 -0.8 .
1 38 HIS 6 0 8 0 0.0 -0.8 .
1 39 CYS 4 0 7 0 0.0 -0.8 .
1 40 ASN 6 0 6 0 0.0 -0.8 .
1 41 VAL 5 0 7 0 0.0 -0.8 .
1 42 PHE 7 0 8 0 0.0 -0.8 .
1 43 VAL 5 0 9 0 0.0 -0.8 .
1 44 GLU 5 0 9 0 0.0 -0.8 .
1 45 HIS 6 0 8 0 0.0 -0.8 .
1 46 GLU 5 0 9 0 0.0 -0.8 .
1 47 ALA 3 0 8 0 0.0 -0.8 .
1 48 LEU 7 0 6 0 0.0 -0.8 .
1 49 GLN 7 0 8 0 0.0 -0.8 .
1 50 ARG 7 0 10 0 0.0 -0.8 .
1 51 PRO 5 0 8 0 0.0 -0.8 .
1 52 VAL 5 2 8 1 12.5 0.1 .
1 53 ALA 3 2 8 1 12.5 0.1 .
1 54 SER 4 0 6 0 0.0 -0.8 .
1 55 ASP 4 1 9 1 11.1 0.0 .
1 56 PHE 7 1 7 1 14.3 0.3 .
1 57 GLU 5 0 8 0 0.0 -0.8 .
1 58 PRO 5 0 11 0 0.0 -0.8 .
1 59 GLN 7 0 10 0 0.0 -0.8 .
1 60 GLY 3 0 9 0 0.0 -0.8 .
1 61 LEU 7 0 7 0 0.0 -0.8 .
1 62 SER 4 0 8 0 0.0 -0.8 .
1 63 GLU 5 0 9 0 0.0 -0.8 .
1 64 ALA 3 0 9 0 0.0 -0.8 .
1 65 ALA 3 1 8 1 12.5 0.1 .
1 66 ARG 7 1 11 1 9.1 -0.1 .
1 67 TRP 10 7 57 5 8.8 -0.2 .
1 68 ASN 6 0 7 0 0.0 -0.8 .
1 69 SER 4 0 17 0 0.0 -0.8 .
1 70 LYS 7 0 38 0 0.0 -0.8 .
1 71 GLU 5 0 18 0 0.0 -0.8 .
1 72 ASN 6 2 24 1 4.2 -0.5 .
1 73 LEU 7 32 57 12 21.1 0.8 .
1 74 LEU 7 11 29 2 6.9 -0.3 .
1 75 ALA 3 6 12 1 8.3 -0.2 .
1 76 GLY 3 1 6 1 16.7 0.4 .
1 77 PRO 5 0 7 0 0.0 -0.8 .
1 78 SER 4 0 16 0 0.0 -0.8 .
1 79 GLU 5 0 9 0 0.0 -0.8 .
1 80 ASN 6 0 11 0 0.0 -0.8 .
1 81 ASP 4 0 17 0 0.0 -0.8 .
1 82 PRO 5 0 9 0 0.0 -0.8 .
1 83 ASN 6 2 11 1 9.1 -0.1 .
1 84 LEU 7 20 44 7 15.9 0.4 .
1 85 PHE 7 49 59 25 42.4 2.4 >sigma
1 86 VAL 5 38 52 17 32.7 1.7 >sigma
1 87 ALA 3 26 37 13 35.1 1.9 >sigma
1 88 LEU 7 32 48 7 14.6 0.3 .
1 89 TYR 6 24 55 9 16.4 0.4 .
1 90 ASP 4 4 18 1 5.6 -0.4 .
1 91 PHE 7 33 54 14 25.9 1.2 >sigma
1 92 VAL 5 13 10 3 30.0 1.5 >sigma
1 93 ALA 3 18 22 7 31.8 1.6 >sigma
1 94 SER 4 2 8 2 25.0 1.1 >sigma
1 95 GLY 3 0 12 0 0.0 -0.8 .
1 96 ASP 4 0 7 0 0.0 -0.8 .
1 97 ASN 6 1 18 1 5.6 -0.4 .
1 98 THR 4 3 32 1 3.1 -0.6 .
1 99 LEU 7 36 57 18 31.6 1.6 >sigma
1 100 SER 4 7 19 3 15.8 0.4 .
1 101 ILE 6 26 61 10 16.4 0.4 .
1 102 THR 4 4 20 1 5.0 -0.5 .
1 103 LYS 7 3 17 0 0.0 -0.8 .
1 104 GLY 3 7 10 3 30.0 1.5 >sigma
1 105 GLU 5 6 32 3 9.4 -0.1 .
1 106 LYS 7 5 36 0 0.0 -0.8 .
1 107 LEU 7 55 68 23 33.8 1.8 >sigma
1 108 ARG 7 10 26 3 11.5 0.0 .
1 109 VAL 5 57 45 24 53.3 3.3 >sigma
1 110 LEU 7 24 32 5 15.6 0.4 .
1 111 GLY 3 8 12 4 33.3 1.7 >sigma
1 112 TYR 6 17 34 10 29.4 1.4 >sigma
1 113 ASN 6 9 39 6 15.4 0.3 .
1 114 HIS 6 0 11 0 0.0 -0.8 .
1 115 ASN 6 2 16 2 12.5 0.1 .
1 116 GLY 3 5 13 3 23.1 0.9 .
1 117 GLU 5 2 19 2 10.5 -0.0 .
1 118 TRP 10 13 79 5 6.3 -0.4 .
1 119 ALA 3 22 31 12 38.7 2.1 >sigma
1 120 GLU 5 12 28 4 14.3 0.3 .
1 121 ALA 3 28 32 17 53.1 3.2 >sigma
1 122 GLN 7 9 28 3 10.7 -0.0 .
1 123 THR 4 7 42 3 7.1 -0.3 .
1 124 LYS 7 2 11 1 9.1 -0.1 .
1 125 ASN 6 5 20 2 10.0 -0.1 .
1 126 GLY 3 6 11 4 36.4 2.0 >sigma
1 127 GLN 7 4 23 1 4.3 -0.5 .
1 128 GLY 3 6 21 3 14.3 0.3 .
1 129 TRP 10 8 56 3 5.4 -0.4 .
1 130 VAL 5 46 53 22 41.5 2.4 >sigma
1 131 PRO 5 0 42 0 0.0 -0.8 .
1 132 SER 4 5 20 1 5.0 -0.5 .
1 133 ASN 6 5 23 2 8.7 -0.2 .
1 134 TYR 6 33 65 13 20.0 0.7 .
1 135 ILE 6 36 66 15 22.7 0.9 .
1 136 THR 4 12 35 5 14.3 0.3 .
1 137 PRO 5 0 25 0 0.0 -0.8 .
1 138 VAL 5 20 47 8 17.0 0.5 .
1 139 ASN 6 1 16 0 0.0 -0.8 .
1 140 SER 4 0 16 0 0.0 -0.8 .
1 141 LEU 7 28 45 12 26.7 1.2 >sigma
1 142 GLU 5 4 26 1 3.8 -0.6 .
1 143 LYS 7 3 50 2 4.0 -0.5 .
1 144 HIS 6 4 40 1 2.5 -0.7 .
1 145 SER 4 0 16 0 0.0 -0.8 .
1 146 TRP 10 40 93 24 25.8 1.1 >sigma
1 147 TYR 6 25 53 13 24.5 1.0 >sigma
1 148 HIS 6 10 33 3 9.1 -0.1 .
1 149 GLY 3 6 19 5 26.3 1.2 >sigma
1 150 PRO 5 0 13 0 0.0 -0.8 .
1 151 VAL 5 24 49 14 28.6 1.4 >sigma
1 152 SER 4 6 13 3 23.1 0.9 .
1 153 ARG 7 6 21 1 4.8 -0.5 .
1 154 ASN 6 4 16 2 12.5 0.1 .
1 155 ALA 3 21 27 11 40.7 2.3 >sigma
1 156 ALA 3 25 36 12 33.3 1.7 >sigma
1 157 GLU 5 12 25 3 12.0 0.1 .
1 158 TYR 6 28 28 8 28.6 1.4 >sigma
1 159 LEU 7 40 57 17 29.8 1.5 >sigma
1 160 LEU 7 45 73 16 21.9 0.8 .
1 161 SER 4 1 13 0 0.0 -0.8 .
1 162 SER 4 0 7 0 0.0 -0.8 .
1 163 GLY 3 0 20 0 0.0 -0.8 .
1 164 ILE 6 9 22 3 13.6 0.2 .
1 165 ASN 6 0 21 0 0.0 -0.8 .
1 166 GLY 3 5 23 3 13.0 0.2 .
1 167 SER 4 6 35 3 8.6 -0.2 .
1 168 PHE 7 51 73 24 32.9 1.7 >sigma
1 169 LEU 7 44 71 19 26.8 1.2 >sigma
1 170 VAL 5 48 60 22 36.7 2.0 >sigma
1 171 ARG 7 5 57 3 5.3 -0.4 .
1 172 GLU 5 6 31 2 6.5 -0.4 .
1 173 SER 4 2 19 0 0.0 -0.8 .
1 174 GLU 5 2 15 1 6.7 -0.3 .
1 175 SER 4 1 10 1 10.0 -0.1 .
1 176 SER 4 2 17 2 11.8 0.1 .
1 177 PRO 5 0 9 0 0.0 -0.8 .
1 178 GLY 3 1 9 1 11.1 0.0 .
1 179 GLN 7 2 22 1 4.5 -0.5 .
1 180 ARG 7 3 55 0 0.0 -0.8 .
1 181 SER 4 5 28 3 10.7 -0.0 .
1 182 ILE 6 32 71 17 23.9 1.0 .
1 183 SER 4 8 28 1 3.6 -0.6 .
1 184 LEU 7 49 67 20 29.9 1.5 >sigma
1 185 ARG 7 10 64 6 9.4 -0.1 .
1 186 TYR 6 28 50 15 30.0 1.5 >sigma
1 187 GLU 5 7 18 2 11.1 0.0 .
1 188 GLY 3 4 17 4 23.5 1.0 .
1 189 ARG 7 8 19 3 15.8 0.4 .
1 190 VAL 5 39 41 7 17.1 0.5 .
1 191 TYR 6 29 38 13 34.2 1.8 >sigma
1 192 HIS 6 8 15 1 6.7 -0.3 .
1 193 TYR 6 39 47 22 46.8 2.8 >sigma
1 194 ARG 7 8 24 3 12.5 0.1 .
1 195 ILE 6 27 61 9 14.8 0.3 .
1 196 ASN 6 6 17 0 0.0 -0.8 .
1 197 THR 4 3 13 0 0.0 -0.8 .
1 198 ALA 3 18 23 9 39.1 2.2 >sigma
1 199 SER 4 0 6 0 0.0 -0.8 .
1 200 ASP 4 4 7 3 42.9 2.5 >sigma
1 201 GLY 3 4 10 3 30.0 1.5 >sigma
1 202 LYS 7 7 32 4 12.5 0.1 .
1 203 LEU 7 37 53 5 9.4 -0.1 .
1 204 TYR 6 30 58 9 15.5 0.3 .
1 205 VAL 5 40 44 19 43.2 2.5 >sigma
1 206 SER 4 6 24 4 16.7 0.4 .
1 207 SER 4 0 12 0 0.0 -0.8 .
1 208 GLU 5 2 10 1 10.0 -0.1 .
1 209 SER 4 4 16 2 12.5 0.1 .
1 210 ARG 7 5 35 1 2.9 -0.6 .
1 211 PHE 7 33 58 11 19.0 0.6 .
1 212 ASN 6 3 16 1 6.3 -0.4 .
1 213 THR 4 8 24 5 20.8 0.8 .
1 214 LEU 7 43 81 23 28.4 1.3 >sigma
1 215 ALA 3 26 29 8 27.6 1.3 >sigma
1 216 GLU 5 10 29 5 17.2 0.5 .
1 217 LEU 7 54 74 21 28.4 1.3 >sigma
1 218 VAL 5 62 56 24 42.9 2.5 >sigma
1 219 HIS 6 12 37 6 16.2 0.4 .
1 220 HIS 6 8 27 2 7.4 -0.3 .
1 221 HIS 6 12 44 3 6.8 -0.3 .
1 222 SER 4 7 28 3 10.7 -0.0 .
1 223 THR 4 6 17 3 17.6 0.5 .
1 224 VAL 5 12 24 4 16.7 0.4 .
1 225 ALA 3 17 20 6 30.0 1.5 >sigma
1 226 ASP 4 6 19 4 21.1 0.8 .
1 227 GLY 3 4 8 3 37.5 2.0 >sigma
1 228 LEU 7 47 47 19 40.4 2.3 >sigma
1 229 ILE 6 15 35 8 22.9 0.9 .
1 230 THR 4 10 27 2 7.4 -0.3 .
1 231 THR 4 5 20 1 5.0 -0.5 .
1 232 LEU 7 55 62 20 32.3 1.6 >sigma
1 233 HIS 6 11 19 5 26.3 1.2 >sigma
1 234 TYR 6 12 36 6 16.7 0.4 .
1 235 PRO 5 0 34 0 0.0 -0.8 .
1 236 ALA 3 15 30 7 23.3 1.0 .
1 237 PRO 5 0 10 0 0.0 -0.8 .
1 238 LYS 7 2 41 0 0.0 -0.8 .
1 239 ARG 7 4 41 1 2.4 -0.7 .
1 240 ASN 6 0 14 0 0.0 -0.8 .
1 241 LYS 7 0 23 0 0.0 -0.8 .
1 242 PRO 5 0 31 0 0.0 -0.8 .
1 243 THR 4 0 11 0 0.0 -0.8 .
1 244 VAL 5 18 27 8 29.6 1.4 >sigma
1 245 TYR 6 2 10 1 10.0 -0.1 .
1 246 GLY 3 3 5 1 20.0 0.7 .
1 247 VAL 5 3 15 2 13.3 0.2 .
1 248 SER 4 0 6 0 0.0 -0.8 .
1 249 PRO 5 0 38 0 0.0 -0.8 .
1 250 ASN 6 0 15 0 0.0 -0.8 .
1 251 TYR 6 2 25 1 4.0 -0.5 .
1 252 ASP 4 1 8 1 12.5 0.1 .
1 253 LYS 7 0 9 0 0.0 -0.8 .
1 254 TRP 10 2 16 0 0.0 -0.8 .
1 255 GLU 5 1 3 0 0.0 -0.8 .
stop_
save_
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