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 |
|
|
611405 |
2nbi   |
4958 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2nbi
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 1
_NOE_completeness_stats.Residue_count 494
_NOE_completeness_stats.Total_atom_count 6888
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 2441
_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 24.0
_NOE_completeness_stats.Constraint_unexpanded_count 5552
_NOE_completeness_stats.Constraint_count 5552
_NOE_completeness_stats.Constraint_exp_unfiltered_count 5619
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 178
_NOE_completeness_stats.Constraint_intraresidue_count 1353
_NOE_completeness_stats.Constraint_surplus_count 78
_NOE_completeness_stats.Constraint_observed_count 3943
_NOE_completeness_stats.Constraint_expected_count 5570
_NOE_completeness_stats.Constraint_matched_count 1338
_NOE_completeness_stats.Constraint_unmatched_count 2605
_NOE_completeness_stats.Constraint_exp_nonobs_count 4232
_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 1851 2173 712 32.8 0.6 .
medium-range 1210 1198 356 29.7 0.4 .
long-range 882 2199 270 12.3 -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 2.00 226 45 19 9 7 1 2 3 0 2 . 2 19.9 19.9
shell 2.00 2.50 770 231 25 114 36 15 16 8 4 4 . 9 30.0 27.7
shell 2.50 3.00 856 221 6 46 64 45 22 15 6 3 . 14 25.8 26.8
shell 3.00 3.50 1388 313 4 3 73 85 74 25 18 9 . 22 22.6 25.0
shell 3.50 4.00 2330 528 1 3 23 74 184 111 72 25 . 35 22.7 24.0
shell 4.00 4.50 3673 851 1 2 4 17 112 245 363 67 . 40 23.2 23.7
shell 4.50 5.00 4749 822 0 0 3 3 36 138 374 206 . 62 17.3 21.5
shell 5.00 5.50 5338 444 0 0 0 2 8 35 150 171 . 78 8.3 17.9
shell 5.50 6.00 6606 221 0 1 1 3 5 16 46 83 . 66 3.3 14.2
shell 6.00 6.50 7047 88 0 1 1 2 2 8 15 15 . 44 1.2 11.4
shell 6.50 7.00 7603 66 0 0 0 1 3 4 10 6 . 42 0.9 9.4
shell 7.00 7.50 8101 37 0 0 0 3 1 3 9 4 . 17 0.5 7.9
shell 7.50 8.00 8705 14 0 0 0 1 1 0 4 2 . 6 0.2 6.8
shell 8.00 8.50 9398 17 0 0 0 0 0 3 5 3 . 6 0.2 5.8
shell 8.50 9.00 9830 6 0 0 0 0 0 1 3 1 . 1 0.1 5.1
sums . . 76620 3904 56 179 212 252 466 615 1,079 601 . 444 . .
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 GLN 7 0 6 0 0.0 -1.1 >sigma
1 2 PRO 5 0 8 0 0.0 -1.1 >sigma
1 3 SER 4 0 10 0 0.0 -1.1 >sigma
1 4 ASP 4 0 12 0 0.0 -1.1 >sigma
1 5 LEU 7 0 14 0 0.0 -1.1 >sigma
1 6 ASN 6 0 14 0 0.0 -1.1 >sigma
1 7 PRO 5 14 26 7 26.9 0.1 .
1 8 SER 4 12 8 6 75.0 2.3 >sigma
1 9 SER 4 20 12 9 75.0 2.3 >sigma
1 10 GLN 7 32 57 10 17.5 -0.3 .
1 11 PRO 5 18 19 5 26.3 0.1 .
1 12 SER 4 11 17 3 17.6 -0.3 .
1 13 GLU 5 0 31 0 0.0 -1.1 >sigma
1 14 CYS 4 8 26 6 23.1 -0.1 .
1 15 ALA 3 3 7 0 0.0 -1.1 >sigma
1 16 ASP 4 0 22 0 0.0 -1.1 >sigma
1 17 VAL 5 13 63 6 9.5 -0.7 .
1 18 LEU 7 0 40 0 0.0 -1.1 >sigma
1 19 GLU 5 10 43 2 4.7 -0.9 .
1 20 GLU 5 22 50 7 14.0 -0.5 .
1 21 CYS 4 16 21 5 23.8 -0.1 .
1 22 PRO 5 25 39 13 33.3 0.4 .
1 23 ILE 6 28 42 10 23.8 -0.1 .
1 24 ASP 4 27 18 10 55.6 1.4 >sigma
1 25 GLU 5 0 14 0 0.0 -1.1 >sigma
1 26 CYS 4 28 16 10 62.5 1.7 >sigma
1 27 PHE 7 37 43 15 34.9 0.5 .
1 28 LEU 7 45 40 18 45.0 0.9 .
1 29 PRO 5 29 24 12 50.0 1.1 >sigma
1 30 TYR 6 0 46 0 0.0 -1.1 >sigma
1 31 SER 4 23 22 8 36.4 0.5 .
1 32 ASP 4 35 29 14 48.3 1.1 >sigma
1 33 ALA 3 0 18 0 0.0 -1.1 >sigma
1 34 SER 4 0 11 0 0.0 -1.1 >sigma
1 35 ARG 7 30 53 12 22.6 -0.1 .
1 36 PRO 5 24 32 11 34.4 0.4 .
1 37 PRO 5 10 28 3 10.7 -0.7 .
1 38 SER 4 0 25 0 0.0 -1.1 >sigma
1 39 CYS 4 9 28 2 7.1 -0.8 .
1 40 LEU 7 0 27 0 0.0 -1.1 >sigma
1 41 SER 4 0 22 0 0.0 -1.1 >sigma
1 42 PHE 7 0 42 0 0.0 -1.1 >sigma
1 43 GLY 3 8 14 4 28.6 0.2 .
1 44 ARG 7 40 50 13 26.0 0.0 .
1 45 PRO 5 20 16 6 37.5 0.6 .
1 46 ASP 4 38 26 17 65.4 1.9 >sigma
1 47 CYS 4 37 24 15 62.5 1.7 >sigma
1 48 ASP 4 0 26 0 0.0 -1.1 >sigma
1 49 VAL 5 21 22 7 31.8 0.3 .
1 50 LEU 7 19 28 7 25.0 0.0 .
1 51 PRO 5 3 19 0 0.0 -1.1 >sigma
1 52 THR 4 0 15 0 0.0 -1.1 >sigma
1 53 PRO 5 30 40 15 37.5 0.6 .
1 54 GLN 7 28 26 10 38.5 0.6 .
1 55 ASN 6 28 14 10 71.4 2.1 >sigma
1 56 ILE 6 34 37 15 40.5 0.7 .
1 57 ASN 6 0 27 0 0.0 -1.1 >sigma
1 58 CYS 4 34 24 9 37.5 0.6 .
1 59 PRO 5 7 26 1 3.8 -1.0 .
1 60 ARG 7 0 23 0 0.0 -1.1 >sigma
1 61 CYS 4 29 28 8 28.6 0.2 .
1 62 CYS 4 19 23 7 30.4 0.3 .
1 63 ALA 3 0 24 0 0.0 -1.1 >sigma
1 64 THR 4 0 27 0 0.0 -1.1 >sigma
1 65 GLU 5 19 19 7 36.8 0.5 .
1 66 CYS 4 17 20 4 20.0 -0.2 .
1 67 ARG 7 0 37 0 0.0 -1.1 >sigma
1 68 PRO 5 10 10 3 30.0 0.2 .
1 69 ASP 4 17 6 5 83.3 2.7 >sigma
1 70 ASN 6 17 34 6 17.6 -0.3 .
1 71 PRO 5 19 28 4 14.3 -0.5 .
1 72 MET 6 19 27 6 22.2 -0.1 .
1 73 PHE 7 21 23 6 26.1 0.1 .
1 74 THR 4 13 11 3 27.3 0.1 .
1 75 PRO 5 20 21 5 23.8 -0.1 .
1 76 SER 4 24 19 12 63.2 1.8 >sigma
1 77 PRO 5 14 10 3 30.0 0.2 .
1 78 ASP 4 22 11 10 90.9 3.0 >sigma
1 79 GLY 3 26 15 10 66.7 1.9 >sigma
1 80 SER 4 19 14 5 35.7 0.5 .
1 81 PRO 5 5 24 0 0.0 -1.1 >sigma
1 82 PRO 5 13 40 2 5.0 -0.9 .
1 83 ILE 6 0 77 0 0.0 -1.1 >sigma
1 84 CYS 4 12 32 7 21.9 -0.1 .
1 85 SER 4 23 25 5 20.0 -0.2 .
1 86 PRO 5 17 28 3 10.7 -0.7 .
1 87 THR 4 20 26 6 23.1 -0.1 .
1 88 MET 6 28 27 12 44.4 0.9 .
1 89 LEU 7 14 18 7 38.9 0.6 .
1 90 PRO 5 3 10 1 10.0 -0.7 .
1 91 THR 4 0 8 0 0.0 -1.1 >sigma
1 92 ASN 6 0 12 0 0.0 -1.1 >sigma
1 93 GLN 7 0 12 0 0.0 -1.1 >sigma
1 94 PRO 5 0 13 0 0.0 -1.1 >sigma
1 95 THR 4 0 21 0 0.0 -1.1 >sigma
1 96 PRO 5 0 13 0 0.0 -1.1 >sigma
1 97 PRO 5 0 14 0 0.0 -1.1 >sigma
1 98 GLU 5 4 10 0 0.0 -1.1 >sigma
1 99 PRO 5 14 17 5 29.4 0.2 .
1 100 SER 4 12 4 4 100.0 3.4 >sigma
1 101 SER 4 10 15 5 33.3 0.4 .
1 102 ALA 3 0 9 0 0.0 -1.1 >sigma
1 103 PRO 5 15 17 5 29.4 0.2 .
1 104 SER 4 21 9 6 66.7 1.9 >sigma
1 105 ASP 4 37 21 15 71.4 2.1 >sigma
1 106 CYS 4 33 21 18 85.7 2.8 >sigma
1 107 GLY 3 27 18 12 66.7 1.9 >sigma
1 108 GLU 5 33 25 14 56.0 1.4 >sigma
1 109 VAL 5 40 42 15 35.7 0.5 .
1 110 ILE 6 38 29 11 37.9 0.6 .
1 111 GLU 5 17 7 5 71.4 2.1 >sigma
1 112 GLU 5 31 26 13 50.0 1.1 >sigma
1 113 CYS 4 16 11 4 36.4 0.5 .
1 114 PRO 5 16 32 10 31.3 0.3 .
1 115 LEU 7 0 32 0 0.0 -1.1 >sigma
1 116 ASP 4 22 21 8 38.1 0.6 .
1 117 THR 4 0 10 0 0.0 -1.1 >sigma
1 118 CYS 4 22 14 10 71.4 2.1 >sigma
1 119 PHE 7 37 27 13 48.1 1.1 >sigma
1 120 LEU 7 48 39 19 48.7 1.1 >sigma
1 121 PRO 5 26 27 8 29.6 0.2 .
1 122 THR 4 0 28 0 0.0 -1.1 >sigma
1 123 SER 4 24 20 9 45.0 0.9 .
1 124 ASP 4 36 25 10 40.0 0.7 .
1 125 PRO 5 0 23 0 0.0 -1.1 >sigma
1 126 ALA 3 19 21 6 28.6 0.2 .
1 127 ARG 7 39 54 13 24.1 -0.0 .
1 128 PRO 5 23 24 11 45.8 1.0 .
1 129 PRO 5 23 25 6 24.0 -0.0 .
1 130 ASP 4 36 27 11 40.7 0.7 .
1 131 CYS 4 66 37 22 59.5 1.6 >sigma
1 132 THR 4 52 35 23 65.7 1.9 >sigma
1 133 ALA 3 32 28 13 46.4 1.0 .
1 134 VAL 5 34 29 12 41.4 0.8 .
1 135 GLY 3 27 15 10 66.7 1.9 >sigma
1 136 ARG 7 63 55 25 45.5 0.9 .
1 137 PRO 5 24 21 7 33.3 0.4 .
1 138 ASP 4 33 25 15 60.0 1.6 >sigma
1 139 CYS 4 59 30 21 70.0 2.1 >sigma
1 140 ASP 4 1 22 0 0.0 -1.1 >sigma
1 141 VAL 5 30 24 9 37.5 0.6 .
1 142 LEU 7 36 35 13 37.1 0.6 .
1 143 PRO 5 9 14 3 21.4 -0.2 .
1 144 PHE 7 31 32 15 46.9 1.0 >sigma
1 145 PRO 5 31 27 15 55.6 1.4 >sigma
1 146 ASN 6 42 25 15 60.0 1.6 >sigma
1 147 ASN 6 26 14 8 57.1 1.5 >sigma
1 148 LEU 7 2 15 0 0.0 -1.1 >sigma
1 149 GLY 3 15 20 5 25.0 0.0 .
1 150 CYS 4 38 24 14 58.3 1.5 >sigma
1 151 PRO 5 7 21 1 4.8 -0.9 .
1 152 ALA 3 0 11 0 0.0 -1.1 >sigma
1 153 CYS 4 36 25 10 40.0 0.7 .
1 154 CYS 4 33 17 5 29.4 0.2 .
1 155 PRO 5 45 33 16 48.5 1.1 >sigma
1 156 PHE 7 40 46 11 23.9 -0.0 .
1 157 GLU 5 41 27 15 55.6 1.4 >sigma
1 158 CYS 4 28 18 9 50.0 1.1 >sigma
1 159 SER 4 18 14 7 50.0 1.1 >sigma
1 160 PRO 5 13 7 3 42.9 0.8 .
1 161 ASP 4 17 6 5 83.3 2.7 >sigma
1 162 ASN 6 22 21 9 42.9 0.8 .
1 163 PRO 5 12 10 4 40.0 0.7 .
1 164 MET 6 21 13 5 38.5 0.6 .
1 165 PHE 7 18 10 5 50.0 1.1 >sigma
1 166 THR 4 13 12 3 25.0 0.0 .
1 167 PRO 5 21 25 9 36.0 0.5 .
1 168 SER 4 25 23 14 60.9 1.6 >sigma
1 169 PRO 5 14 9 2 22.2 -0.1 .
1 170 ASP 4 22 13 10 76.9 2.4 >sigma
1 171 GLY 3 26 14 10 71.4 2.1 >sigma
1 172 SER 4 19 8 4 50.0 1.1 >sigma
1 173 PRO 5 10 14 3 21.4 -0.2 .
1 174 PRO 5 20 21 3 14.3 -0.5 .
1 175 ASN 6 33 23 15 65.2 1.8 >sigma
1 176 CYS 4 23 14 10 71.4 2.1 >sigma
1 177 SER 4 25 13 5 38.5 0.6 .
1 178 PRO 5 18 19 4 21.1 -0.2 .
1 179 THR 4 26 20 10 50.0 1.1 >sigma
1 180 MET 6 29 16 12 75.0 2.3 >sigma
1 181 LEU 7 12 15 6 40.0 0.7 .
1 182 PRO 5 3 13 1 7.7 -0.8 .
1 183 THR 4 0 19 0 0.0 -1.1 >sigma
1 184 PRO 5 4 26 1 3.8 -1.0 .
1 185 GLN 7 0 11 0 0.0 -1.1 >sigma
1 186 PRO 5 0 15 0 0.0 -1.1 >sigma
1 187 SER 4 2 13 0 0.0 -1.1 >sigma
1 188 THR 4 0 16 0 0.0 -1.1 >sigma
1 189 PRO 5 0 21 0 0.0 -1.1 >sigma
1 190 THR 4 0 19 0 0.0 -1.1 >sigma
1 191 VAL 5 0 16 0 0.0 -1.1 >sigma
1 192 ILE 6 0 17 0 0.0 -1.1 >sigma
1 193 THR 4 0 12 0 0.0 -1.1 >sigma
1 194 SER 4 0 8 0 0.0 -1.1 >sigma
1 195 PRO 5 1 19 1 5.3 -0.9 .
1 196 ALA 3 0 14 0 0.0 -1.1 >sigma
1 197 PRO 5 12 37 7 18.9 -0.3 .
1 198 SER 4 11 4 4 100.0 3.4 >sigma
1 199 SER 4 19 9 6 66.7 1.9 >sigma
1 200 GLN 7 31 45 11 24.4 -0.0 .
1 201 PRO 5 20 22 4 18.2 -0.3 .
1 202 SER 4 19 6 3 50.0 1.1 >sigma
1 203 GLN 7 20 26 4 15.4 -0.4 .
1 204 CYS 4 13 17 2 11.8 -0.6 .
1 205 ALA 3 0 21 0 0.0 -1.1 >sigma
1 206 GLU 5 21 29 10 34.5 0.4 .
1 207 VAL 5 35 24 13 54.2 1.3 >sigma
1 208 ILE 6 31 54 9 16.7 -0.4 .
1 209 GLU 5 11 31 2 6.5 -0.8 .
1 210 GLN 7 1 37 0 0.0 -1.1 >sigma
1 211 CYS 4 6 31 3 9.7 -0.7 .
1 212 PRO 5 21 50 10 20.0 -0.2 .
1 213 ILE 6 29 44 10 22.7 -0.1 .
1 214 ASP 4 27 17 9 52.9 1.3 >sigma
1 215 GLU 5 0 17 0 0.0 -1.1 >sigma
1 216 CYS 4 22 20 7 35.0 0.5 .
1 217 PHE 7 28 31 9 29.0 0.2 .
1 218 LEU 7 38 41 14 34.1 0.4 .
1 219 PRO 5 26 27 12 44.4 0.9 .
1 220 TYR 6 0 30 0 0.0 -1.1 >sigma
1 221 GLY 3 0 27 0 0.0 -1.1 >sigma
1 222 ASP 4 18 29 9 31.0 0.3 .
1 223 SER 4 8 24 4 16.7 -0.4 .
1 224 SER 4 0 13 0 0.0 -1.1 >sigma
1 225 ARG 7 31 70 12 17.1 -0.4 .
1 226 PRO 5 15 30 6 20.0 -0.2 .
1 227 LEU 7 0 32 0 0.0 -1.1 >sigma
1 228 ASP 4 18 29 7 24.1 -0.0 .
1 229 CYS 4 24 38 11 28.9 0.2 .
1 230 THR 4 20 36 9 25.0 0.0 .
1 231 ASP 4 0 20 0 0.0 -1.1 >sigma
1 232 PRO 5 0 18 0 0.0 -1.1 >sigma
1 233 ALA 3 19 32 6 18.8 -0.3 .
1 234 VAL 5 19 37 8 21.6 -0.2 .
1 235 ASN 6 0 24 0 0.0 -1.1 >sigma
1 236 ARG 7 27 51 8 15.7 -0.4 .
1 237 PRO 5 22 30 9 30.0 0.2 .
1 238 ASP 4 32 21 11 52.4 1.3 >sigma
1 239 CYS 4 26 26 8 30.8 0.3 .
1 240 ASP 4 0 17 0 0.0 -1.1 >sigma
1 241 VAL 5 20 23 6 26.1 0.1 .
1 242 LEU 7 22 51 10 19.6 -0.2 .
1 243 PRO 5 6 16 4 25.0 0.0 .
1 244 THR 4 2 19 0 0.0 -1.1 >sigma
1 245 PRO 5 21 28 11 39.3 0.7 .
1 246 GLN 7 0 21 0 0.0 -1.1 >sigma
1 247 ASN 6 22 16 9 56.3 1.4 >sigma
1 248 ILE 6 36 42 13 31.0 0.3 .
1 249 ASN 6 1 16 0 0.0 -1.1 >sigma
1 250 CYS 4 21 14 5 35.7 0.5 .
1 251 PRO 5 12 18 2 11.1 -0.6 .
1 252 ALA 3 0 13 0 0.0 -1.1 >sigma
1 253 CYS 4 22 25 4 16.0 -0.4 .
1 254 CYS 4 16 24 4 16.7 -0.4 .
1 255 ALA 3 0 18 0 0.0 -1.1 >sigma
1 256 PHE 7 20 43 5 11.6 -0.6 .
1 257 GLU 5 24 28 7 25.0 0.0 .
1 258 CYS 4 14 29 4 13.8 -0.5 .
1 259 ARG 7 0 27 0 0.0 -1.1 >sigma
1 260 PRO 5 5 11 1 9.1 -0.7 .
1 261 ASP 4 11 10 3 30.0 0.2 .
1 262 ASN 6 17 21 4 19.0 -0.3 .
1 263 PRO 5 13 27 3 11.1 -0.6 .
1 264 MET 6 17 38 5 13.2 -0.5 .
1 265 PHE 7 19 28 7 25.0 0.0 .
1 266 THR 4 18 15 6 40.0 0.7 .
1 267 PRO 5 14 41 5 12.2 -0.6 .
1 268 SER 4 18 24 5 20.8 -0.2 .
1 269 PRO 5 12 32 3 9.4 -0.7 .
1 270 ASP 4 19 11 6 54.5 1.4 >sigma
1 271 GLY 3 17 16 4 25.0 0.0 .
1 272 SER 4 16 8 1 12.5 -0.6 .
1 273 PRO 5 9 9 3 33.3 0.4 .
1 274 PRO 5 13 15 4 26.7 0.1 .
1 275 ILE 6 0 14 0 0.0 -1.1 >sigma
1 276 CYS 4 7 13 2 15.4 -0.4 .
1 277 SER 4 17 17 4 23.5 -0.1 .
1 278 PRO 5 16 22 5 22.7 -0.1 .
1 279 THR 4 16 16 5 31.3 0.3 .
1 280 MET 6 14 20 6 30.0 0.2 .
1 281 MET 6 0 12 0 0.0 -1.1 >sigma
1 282 PRO 5 6 17 2 11.8 -0.6 .
1 283 SER 4 6 6 3 50.0 1.1 >sigma
1 284 PRO 5 4 11 1 9.1 -0.7 .
1 285 GLU 5 3 7 0 0.0 -1.1 >sigma
1 286 PRO 5 11 12 2 16.7 -0.4 .
1 287 SER 4 5 9 3 33.3 0.4 .
1 288 SER 4 9 11 4 36.4 0.5 .
1 289 GLN 7 21 25 5 20.0 -0.2 .
1 290 PRO 5 16 20 6 30.0 0.2 .
1 291 SER 4 14 8 2 25.0 0.0 .
1 292 ASP 4 20 26 5 19.2 -0.3 .
1 293 CYS 4 25 17 13 76.5 2.4 >sigma
1 294 GLY 3 20 14 9 64.3 1.8 >sigma
1 295 GLU 5 26 36 12 33.3 0.4 .
1 296 VAL 5 38 56 12 21.4 -0.2 .
1 297 ILE 6 33 31 10 32.3 0.3 .
1 298 GLU 5 11 13 4 30.8 0.3 .
1 299 GLU 5 27 31 13 41.9 0.8 .
1 300 CYS 4 11 13 3 23.1 -0.1 .
1 301 PRO 5 21 33 11 33.3 0.4 .
1 302 ILE 6 29 54 8 14.8 -0.5 .
1 303 ASP 4 29 26 13 50.0 1.1 >sigma
1 304 ALA 3 13 10 5 50.0 1.1 >sigma
1 305 CYS 4 28 18 8 44.4 0.9 .
1 306 PHE 7 29 29 11 37.9 0.6 .
1 307 LEU 7 37 33 11 33.3 0.4 .
1 308 PRO 5 32 25 11 44.0 0.9 .
1 309 LYS 7 47 45 11 24.4 -0.0 .
1 310 SER 4 28 21 11 52.4 1.3 >sigma
1 311 ASP 4 40 22 13 59.1 1.6 >sigma
1 312 SER 4 27 12 9 75.0 2.3 >sigma
1 313 ALA 3 26 21 13 61.9 1.7 >sigma
1 314 ARG 7 44 57 16 28.1 0.1 .
1 315 PRO 5 21 25 10 40.0 0.7 .
1 316 PRO 5 21 26 7 26.9 0.1 .
1 317 ASP 4 33 32 9 28.1 0.1 .
1 318 CYS 4 49 29 11 37.9 0.6 .
1 319 THR 4 51 31 17 54.8 1.4 >sigma
1 320 ALA 3 27 30 9 30.0 0.2 .
1 321 VAL 5 31 26 12 46.2 1.0 .
1 322 GLY 3 19 12 9 75.0 2.3 >sigma
1 323 ARG 7 43 50 15 30.0 0.2 .
1 324 PRO 5 29 20 9 45.0 0.9 .
1 325 ASP 4 33 24 13 54.2 1.3 >sigma
1 326 CYS 4 45 25 12 48.0 1.1 >sigma
1 327 ASN 6 51 27 18 66.7 1.9 >sigma
1 328 VAL 5 31 23 9 39.1 0.7 .
1 329 LEU 7 32 27 8 29.6 0.2 .
1 330 PRO 5 4 16 1 6.3 -0.9 .
1 331 PHE 7 23 29 10 34.5 0.4 .
1 332 PRO 5 29 29 12 41.4 0.8 .
1 333 ASN 6 30 27 11 40.7 0.7 .
1 334 ASN 6 28 18 8 44.4 0.9 .
1 335 ILE 6 36 28 12 42.9 0.8 .
1 336 GLY 3 19 24 11 45.8 1.0 .
1 337 CYS 4 32 26 11 42.3 0.8 .
1 338 PRO 5 10 18 3 16.7 -0.4 .
1 339 SER 4 11 9 4 44.4 0.9 .
1 340 CYS 4 43 21 11 52.4 1.3 >sigma
1 341 CYS 4 29 16 5 31.3 0.3 .
1 342 PRO 5 39 30 9 30.0 0.2 .
1 343 PHE 7 39 53 12 22.6 -0.1 .
1 344 GLU 5 30 21 9 42.9 0.8 .
1 345 CYS 4 17 13 4 30.8 0.3 .
1 346 SER 4 11 10 4 40.0 0.7 .
1 347 PRO 5 7 5 1 20.0 -0.2 .
1 348 ASP 4 9 7 3 42.9 0.8 .
1 349 ASN 6 14 29 6 20.7 -0.2 .
1 350 PRO 5 6 36 2 5.6 -0.9 .
1 351 MET 6 9 8 4 50.0 1.1 >sigma
1 352 PHE 7 9 15 5 33.3 0.4 .
1 353 THR 4 4 24 2 8.3 -0.8 .
1 354 PRO 5 17 21 6 28.6 0.2 .
1 355 SER 4 22 18 6 33.3 0.4 .
1 356 PRO 5 11 11 2 18.2 -0.3 .
1 357 ASP 4 12 13 7 53.8 1.3 >sigma
1 358 GLY 3 11 12 4 33.3 0.4 .
1 359 SER 4 10 21 4 19.0 -0.3 .
1 360 PRO 5 8 13 2 15.4 -0.4 .
1 361 PRO 5 15 31 3 9.7 -0.7 .
1 362 ASN 6 26 25 9 36.0 0.5 .
1 363 CYS 4 16 12 8 66.7 1.9 >sigma
1 364 SER 4 18 12 6 50.0 1.1 >sigma
1 365 PRO 5 11 27 4 14.8 -0.5 .
1 366 THR 4 19 22 8 36.4 0.5 .
1 367 MET 6 20 16 8 50.0 1.1 >sigma
1 368 LEU 7 9 17 4 23.5 -0.1 .
1 369 PRO 5 8 12 3 25.0 0.0 .
1 370 SER 4 6 9 2 22.2 -0.1 .
1 371 PRO 5 9 18 3 16.7 -0.4 .
1 372 SER 4 6 13 3 23.1 -0.1 .
1 373 PRO 5 0 19 0 0.0 -1.1 >sigma
1 374 SER 4 0 8 0 0.0 -1.1 >sigma
1 375 ALA 3 0 10 0 0.0 -1.1 >sigma
1 376 VAL 5 0 18 0 0.0 -1.1 >sigma
1 377 THR 4 0 15 0 0.0 -1.1 >sigma
1 378 VAL 5 0 27 0 0.0 -1.1 >sigma
1 379 PRO 5 0 19 0 0.0 -1.1 >sigma
1 380 LEU 7 0 17 0 0.0 -1.1 >sigma
1 381 THR 4 0 11 0 0.0 -1.1 >sigma
1 382 PRO 5 0 15 0 0.0 -1.1 >sigma
1 383 ALA 3 0 10 0 0.0 -1.1 >sigma
1 384 PRO 5 0 5 0 0.0 -1.1 >sigma
1 385 SER 4 0 3 0 0.0 -1.1 >sigma
1 386 SER 4 0 4 0 0.0 -1.1 >sigma
1 387 ALA 3 0 9 0 0.0 -1.1 >sigma
1 388 PRO 5 0 6 0 0.0 -1.1 >sigma
1 389 THR 4 0 8 0 0.0 -1.1 >sigma
1 390 ARG 7 0 7 0 0.0 -1.1 >sigma
1 391 GLN 7 0 8 0 0.0 -1.1 >sigma
1 392 PRO 5 0 7 0 0.0 -1.1 >sigma
1 393 SER 4 0 4 0 0.0 -1.1 >sigma
1 394 SER 4 0 3 0 0.0 -1.1 >sigma
1 395 GLN 7 0 10 0 0.0 -1.1 >sigma
1 396 PRO 5 0 12 0 0.0 -1.1 >sigma
1 397 THR 4 0 9 0 0.0 -1.1 >sigma
1 398 GLY 3 0 9 0 0.0 -1.1 >sigma
1 399 PRO 5 1 7 1 14.3 -0.5 .
1 400 GLN 7 3 7 0 0.0 -1.1 >sigma
1 401 PRO 5 12 12 3 25.0 0.0 .
1 402 SER 4 5 6 3 50.0 1.1 >sigma
1 403 SER 4 9 14 5 35.7 0.5 .
1 404 GLN 7 20 33 6 18.2 -0.3 .
1 405 PRO 5 16 16 6 37.5 0.6 .
1 406 SER 4 14 16 3 18.8 -0.3 .
1 407 GLU 5 20 24 5 20.8 -0.2 .
1 408 CYS 4 15 15 4 26.7 0.1 .
1 409 ALA 3 6 19 3 15.8 -0.4 .
1 410 ASP 4 18 18 3 16.7 -0.4 .
1 411 VAL 5 28 52 8 15.4 -0.4 .
1 412 LEU 7 20 40 4 10.0 -0.7 .
1 413 GLU 5 8 18 3 16.7 -0.4 .
1 414 LEU 7 17 15 2 13.3 -0.5 .
1 415 CYS 4 9 26 3 11.5 -0.6 .
1 416 PRO 5 14 38 3 7.9 -0.8 .
1 417 TYR 6 19 28 3 10.7 -0.7 .
1 418 ASP 4 27 22 5 22.7 -0.1 .
1 419 THR 4 12 18 5 27.8 0.1 .
1 420 CYS 4 24 31 7 22.6 -0.1 .
1 421 PHE 7 25 24 9 37.5 0.6 .
1 422 LEU 7 35 37 10 27.0 0.1 .
1 423 PRO 5 26 45 7 15.6 -0.4 .
1 424 PHE 7 30 48 5 10.4 -0.7 .
1 425 ASP 4 15 24 6 25.0 0.0 .
1 426 ASP 4 29 24 9 37.5 0.6 .
1 427 SER 4 16 17 6 35.3 0.5 .
1 428 SER 4 14 10 6 60.0 1.6 >sigma
1 429 ARG 7 29 52 8 15.4 -0.4 .
1 430 PRO 5 13 26 8 30.8 0.3 .
1 431 PRO 5 15 32 6 18.8 -0.3 .
1 432 ASP 4 23 27 7 25.9 0.0 .
1 433 CYS 4 24 32 7 21.9 -0.1 .
1 434 THR 4 17 25 5 20.0 -0.2 .
1 435 ASP 4 0 19 0 0.0 -1.1 >sigma
1 436 PRO 5 0 26 0 0.0 -1.1 >sigma
1 437 SER 4 7 13 3 23.1 -0.1 .
1 438 VAL 5 18 35 10 28.6 0.2 .
1 439 ASN 6 6 27 3 11.1 -0.6 .
1 440 ARG 7 27 48 8 16.7 -0.4 .
1 441 PRO 5 20 22 9 40.9 0.7 .
1 442 ASP 4 27 21 12 57.1 1.5 >sigma
1 443 CYS 4 30 24 7 29.2 0.2 .
1 444 ASP 4 20 14 4 28.6 0.2 .
1 445 LYS 7 18 17 5 29.4 0.2 .
1 446 LEU 7 17 36 3 8.3 -0.8 .
1 447 SER 4 4 19 1 5.3 -0.9 .
1 448 THR 4 7 24 1 4.2 -1.0 .
1 449 ALA 3 10 13 1 7.7 -0.8 .
1 450 ILE 6 11 23 3 13.0 -0.5 .
1 451 ASP 4 14 13 3 23.1 -0.1 .
1 452 PHE 7 13 33 3 9.1 -0.7 .
1 453 THR 4 10 14 3 21.4 -0.2 .
1 454 CYS 4 22 19 3 15.8 -0.4 .
1 455 PRO 5 8 17 2 11.8 -0.6 .
1 456 THR 4 7 21 2 9.5 -0.7 .
1 457 CYS 4 30 25 7 28.0 0.1 .
1 458 CYS 4 19 19 5 26.3 0.1 .
1 459 PRO 5 20 36 1 2.8 -1.0 >sigma
1 460 THR 4 15 25 3 12.0 -0.6 .
1 461 GLN 7 12 28 4 14.3 -0.5 .
1 462 CYS 4 10 23 2 8.7 -0.7 .
1 463 ARG 7 0 27 0 0.0 -1.1 >sigma
1 464 PRO 5 6 13 2 15.4 -0.4 .
1 465 ASP 4 9 10 4 40.0 0.7 .
1 466 ASN 6 9 25 3 12.0 -0.6 .
1 467 PRO 5 6 13 2 15.4 -0.4 .
1 468 MET 6 9 23 2 8.7 -0.7 .
1 469 PHE 7 5 13 1 7.7 -0.8 .
1 470 SER 4 0 9 0 0.0 -1.1 >sigma
1 471 PRO 5 2 26 1 3.8 -1.0 .
1 472 SER 4 14 19 6 31.6 0.3 .
1 473 PRO 5 7 13 3 23.1 -0.1 .
1 474 ASP 4 14 11 7 63.6 1.8 >sigma
1 475 GLY 3 18 12 9 75.0 2.3 >sigma
1 476 SER 4 13 9 4 44.4 0.9 .
1 477 PRO 5 3 21 0 0.0 -1.1 >sigma
1 478 PRO 5 11 32 2 6.3 -0.9 .
1 479 VAL 5 0 37 0 0.0 -1.1 >sigma
1 480 CYS 4 4 17 2 11.8 -0.6 .
1 481 SER 4 14 37 2 5.4 -0.9 .
1 482 PRO 5 10 39 3 7.7 -0.8 .
1 483 THR 4 11 44 3 6.8 -0.8 .
1 484 MET 6 13 42 2 4.8 -0.9 .
1 485 MET 6 0 41 0 0.0 -1.1 >sigma
1 486 PRO 5 5 47 2 4.3 -1.0 .
1 487 SER 4 5 15 2 13.3 -0.5 .
1 488 PRO 5 4 30 0 0.0 -1.1 >sigma
1 489 LEU 7 0 23 0 0.0 -1.1 >sigma
1 490 PRO 5 0 14 0 0.0 -1.1 >sigma
1 491 SER 4 0 21 0 0.0 -1.1 >sigma
1 492 PRO 5 0 12 0 0.0 -1.1 >sigma
1 493 THR 4 0 16 0 0.0 -1.1 >sigma
1 494 GLU 5 0 5 0 0.0 -1.1 >sigma
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