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 |
|
|
616530 |
5vey   |
30275 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_5vey
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 20
_NOE_completeness_stats.Residue_count 329
_NOE_completeness_stats.Total_atom_count 5158
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 1810
_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 48.3
_NOE_completeness_stats.Constraint_unexpanded_count 4260
_NOE_completeness_stats.Constraint_count 4262
_NOE_completeness_stats.Constraint_exp_unfiltered_count 4646
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 294
_NOE_completeness_stats.Constraint_intraresidue_count 561
_NOE_completeness_stats.Constraint_surplus_count 89
_NOE_completeness_stats.Constraint_observed_count 3318
_NOE_completeness_stats.Constraint_expected_count 4566
_NOE_completeness_stats.Constraint_matched_count 2204
_NOE_completeness_stats.Constraint_unmatched_count 1114
_NOE_completeness_stats.Constraint_exp_nonobs_count 2362
_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 1089 1440 873 60.6 1.2 >sigma
medium-range 1104 1165 561 48.2 0.2 .
long-range 1002 1724 695 40.3 -0.4 .
intermolecular 123 237 75 31.6 -1.0 >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 36 29 0 0 0 3 4 12 6 3 . 1 80.6 80.6
shell 2.00 2.50 353 252 0 0 45 43 42 43 62 11 . 6 71.4 72.2
shell 2.50 3.00 994 707 0 0 62 205 212 73 96 36 . 23 71.1 71.4
shell 3.00 3.50 1178 528 0 0 4 17 190 91 121 52 . 53 44.8 59.2
shell 3.50 4.00 2005 688 0 0 0 4 295 114 134 63 . 78 34.3 48.3
shell 4.00 4.50 3052 655 0 0 0 1 6 124 361 74 . 89 21.5 37.5
shell 4.50 5.00 4273 305 0 0 0 0 0 12 105 68 . 120 7.1 26.6
shell 5.00 5.50 5468 106 0 0 0 0 0 0 7 21 . 78 1.9 18.8
shell 5.50 6.00 6159 32 0 0 0 0 0 0 0 4 . 28 0.5 14.0
shell 6.00 6.50 6669 8 0 0 0 0 0 0 0 0 . 8 0.1 11.0
shell 6.50 7.00 7817 6 0 0 0 0 0 0 0 0 . 6 0.1 8.7
shell 7.00 7.50 8029 2 0 0 0 0 0 0 0 0 . 2 0.0 7.2
shell 7.50 8.00 9293 0 0 0 0 0 0 0 0 0 . 0 0.0 6.0
shell 8.00 8.50 9981 0 0 0 0 0 0 0 0 0 . 0 0.0 5.1
shell 8.50 9.00 10544 0 0 0 0 0 0 0 0 0 . 0 0.0 4.4
sums . . 75851 3318 0 0 111 273 749 469 892 332 . 492 . .
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 9 ARG 7 3 5 3 60.0 0.5 .
1 10 LYS 7 4 9 4 44.4 -0.3 .
1 11 GLU 5 15 17 10 58.8 0.4 .
1 12 SER 4 8 7 5 71.4 1.0 .
1 13 TYR 6 19 45 12 26.7 -1.1 >sigma
1 14 SER 4 19 29 15 51.7 0.1 .
1 15 ILE 6 19 23 13 56.5 0.3 .
1 16 TYR 6 25 41 15 36.6 -0.6 .
1 17 VAL 5 30 54 22 40.7 -0.4 .
1 18 TYR 6 32 35 23 65.7 0.7 .
1 19 LYS 7 17 31 13 41.9 -0.4 .
1 20 VAL 5 38 55 28 50.9 0.0 .
1 21 LEU 7 33 57 26 45.6 -0.2 .
1 22 LYS 7 17 26 11 42.3 -0.4 .
1 23 GLN 7 22 30 17 56.7 0.3 .
1 24 VAL 5 29 50 23 46.0 -0.2 .
1 25 HIS 6 20 22 16 72.7 1.0 >sigma
1 26 PRO 5 12 13 8 61.5 0.5 .
1 27 ASP 4 9 11 8 72.7 1.0 >sigma
1 28 THR 4 23 25 16 64.0 0.6 .
1 29 GLY 3 16 13 9 69.2 0.9 .
1 30 ILE 6 33 65 25 38.5 -0.5 .
1 31 SER 4 15 26 11 42.3 -0.4 .
1 32 SER 4 3 11 2 18.2 -1.5 >sigma
1 33 LYS 7 4 19 2 10.5 -1.8 >sigma
1 34 ALA 3 21 42 18 42.9 -0.3 .
1 35 MET 6 33 50 25 50.0 0.0 .
1 36 GLY 3 14 14 10 71.4 1.0 .
1 37 ILE 6 27 39 18 46.2 -0.2 .
1 38 MET 6 35 45 26 57.8 0.4 .
1 39 ASN 6 25 28 17 60.7 0.5 .
1 40 SER 4 14 12 10 83.3 1.5 >sigma
1 41 PHE 7 37 47 27 57.4 0.3 .
1 42 VAL 5 29 42 21 50.0 0.0 .
1 43 ASN 6 19 17 13 76.5 1.2 >sigma
1 44 ASP 4 16 15 10 66.7 0.8 .
1 45 ILE 6 24 54 20 37.0 -0.6 .
1 46 PHE 7 38 59 32 54.2 0.2 .
1 47 GLU 5 18 16 12 75.0 1.1 >sigma
1 48 ARG 7 19 27 11 40.7 -0.4 .
1 49 ILE 6 32 65 27 41.5 -0.4 .
1 50 ALA 3 24 23 17 73.9 1.1 >sigma
1 51 GLY 3 19 15 11 73.3 1.1 >sigma
1 52 GLU 5 23 33 15 45.5 -0.2 .
1 53 ALA 3 29 36 21 58.3 0.4 .
1 54 SER 4 23 22 15 68.2 0.8 .
1 55 ARG 7 15 15 9 60.0 0.5 .
1 56 LEU 7 31 43 24 55.8 0.3 .
1 57 ALA 3 30 26 19 73.1 1.1 >sigma
1 58 HIS 6 14 12 8 66.7 0.8 .
1 59 TYR 6 19 16 13 81.3 1.4 >sigma
1 60 ASN 6 16 23 10 43.5 -0.3 .
1 61 LYS 7 6 9 5 55.6 0.3 .
1 62 ARG 7 11 21 9 42.9 -0.3 .
1 63 SER 4 7 7 4 57.1 0.3 .
1 64 THR 4 18 24 12 50.0 0.0 .
1 65 ILE 6 40 50 26 52.0 0.1 .
1 66 THR 4 22 20 12 60.0 0.5 .
1 67 SER 4 15 26 13 50.0 0.0 .
1 68 ARG 7 15 12 7 58.3 0.4 .
1 69 GLU 5 30 35 20 57.1 0.3 .
1 70 ILE 6 34 63 23 36.5 -0.6 .
1 71 GLN 7 18 28 11 39.3 -0.5 .
1 72 THR 4 22 24 15 62.5 0.6 .
1 73 ALA 3 28 36 20 55.6 0.3 .
1 74 VAL 5 30 53 25 47.2 -0.1 .
1 75 ARG 7 18 28 12 42.9 -0.3 .
1 76 LEU 7 17 22 12 54.5 0.2 .
1 77 LEU 7 20 42 13 31.0 -0.9 .
1 78 LEU 7 25 61 21 34.4 -0.7 .
1 79 PRO 5 29 47 22 46.8 -0.1 .
1 80 GLY 3 12 8 5 62.5 0.6 .
1 81 GLU 5 16 24 11 45.8 -0.2 .
1 82 LEU 7 24 62 16 25.8 -1.1 >sigma
1 83 ALA 3 21 28 14 50.0 0.0 .
1 84 LYS 7 13 16 8 50.0 0.0 .
1 85 HIS 6 8 26 5 19.2 -1.4 >sigma
1 86 ALA 3 24 28 15 53.6 0.2 .
1 87 VAL 5 18 32 13 40.6 -0.4 .
1 88 SER 4 16 18 11 61.1 0.5 .
1 89 GLU 5 24 25 14 56.0 0.3 .
1 90 GLY 3 16 21 9 42.9 -0.3 .
1 91 THR 4 18 22 12 54.5 0.2 .
1 92 LYS 7 17 17 12 70.6 0.9 .
1 93 ALA 3 23 28 16 57.1 0.3 .
1 94 VAL 5 29 34 20 58.8 0.4 .
1 95 THR 4 17 16 11 68.8 0.9 .
1 96 LYS 7 23 23 16 69.6 0.9 .
1 97 TYR 6 38 45 27 60.0 0.5 .
1 98 THR 4 15 15 10 66.7 0.8 .
1 99 SER 4 13 11 9 81.8 1.5 >sigma
1 100 SER 4 10 18 9 50.0 0.0 .
1 101 ALA 3 2 7 2 28.6 -1.0 .
1 102 SER 4 3 7 3 42.9 -0.3 .
1 103 ALA 3 8 20 7 35.0 -0.7 .
1 104 LYS 7 3 8 3 37.5 -0.6 .
1 105 THR 4 7 17 7 41.2 -0.4 .
1 106 ARG 7 4 24 4 16.7 -1.5 >sigma
1 107 SER 4 18 24 13 54.2 0.2 .
1 108 SER 4 10 19 9 47.4 -0.1 .
1 109 ARG 7 15 39 12 30.8 -0.9 .
1 110 ALA 3 23 34 20 58.8 0.4 .
1 111 GLY 3 12 13 10 76.9 1.2 >sigma
1 112 LEU 7 15 39 12 30.8 -0.9 .
1 113 GLN 7 12 29 9 31.0 -0.9 .
1 114 PHE 7 25 49 21 42.9 -0.3 .
1 115 PRO 5 4 31 4 12.9 -1.7 >sigma
1 116 VAL 5 20 51 17 33.3 -0.8 .
1 117 GLY 3 12 18 9 50.0 0.0 .
1 118 ARG 7 11 28 8 28.6 -1.0 .
1 119 VAL 5 23 52 17 32.7 -0.8 .
1 120 HIS 6 27 39 17 43.6 -0.3 .
1 121 ARG 7 17 17 10 58.8 0.4 .
1 122 LEU 7 25 34 17 50.0 0.0 .
1 123 LEU 7 33 61 25 41.0 -0.4 .
1 124 ARG 7 21 22 12 54.5 0.2 .
1 125 LYS 7 13 16 9 56.3 0.3 .
1 126 GLY 3 15 14 11 78.6 1.3 >sigma
1 127 ASN 6 12 8 6 75.0 1.1 >sigma
1 128 TYR 6 31 35 22 62.9 0.6 .
1 129 SER 4 14 17 9 52.9 0.1 .
1 130 GLU 5 10 8 6 75.0 1.1 >sigma
1 131 ARG 7 13 16 10 62.5 0.6 .
1 132 VAL 5 25 47 20 42.6 -0.3 .
1 133 GLY 3 11 19 8 42.1 -0.4 .
1 134 ALA 3 11 14 6 42.9 -0.3 .
1 135 GLY 3 12 18 11 61.1 0.5 .
1 136 ALA 3 23 34 17 50.0 0.0 .
1 137 PRO 5 16 54 15 27.8 -1.0 >sigma
1 138 VAL 5 29 52 23 44.2 -0.3 .
1 139 TYR 6 41 57 27 47.4 -0.1 .
1 140 LEU 7 37 71 27 38.0 -0.5 .
1 141 ALA 3 26 34 16 47.1 -0.1 .
1 142 ALA 3 24 32 15 46.9 -0.1 .
1 143 VAL 5 32 51 21 41.2 -0.4 .
1 144 LEU 7 30 54 22 40.7 -0.4 .
1 145 GLU 5 24 32 15 46.9 -0.1 .
1 146 TYR 6 33 51 21 41.2 -0.4 .
1 147 LEU 7 25 54 18 33.3 -0.8 .
1 148 THR 4 31 38 24 63.2 0.6 .
1 149 ALA 3 6 31 3 9.7 -1.8 >sigma
1 150 GLU 5 7 26 5 19.2 -1.4 >sigma
1 151 ILE 6 36 53 24 45.3 -0.2 .
1 152 LEU 7 26 63 24 38.1 -0.5 .
1 153 GLU 5 18 27 12 44.4 -0.3 .
1 154 LEU 7 24 38 16 42.1 -0.4 .
1 155 ALA 3 30 33 19 57.6 0.3 .
1 156 GLY 3 22 18 12 66.7 0.8 .
1 157 ASN 6 23 20 13 65.0 0.7 .
1 158 ALA 3 31 27 18 66.7 0.8 .
1 159 ALA 3 33 31 19 61.3 0.5 .
1 160 ARG 7 18 18 11 61.1 0.5 .
1 161 ASP 4 14 12 9 75.0 1.1 >sigma
1 162 ASN 6 25 27 14 51.9 0.1 .
1 163 LYS 7 10 9 7 77.8 1.3 >sigma
1 164 LYS 7 18 31 14 45.2 -0.2 .
1 165 THR 4 14 14 11 78.6 1.3 >sigma
1 166 ARG 7 30 24 19 79.2 1.3 >sigma
1 167 ILE 6 32 60 25 41.7 -0.4 .
1 168 ILE 6 22 45 15 33.3 -0.8 .
1 169 PRO 5 15 43 11 25.6 -1.1 >sigma
1 170 ARG 7 14 24 9 37.5 -0.6 .
1 171 HIS 6 31 47 20 42.6 -0.3 .
1 172 LEU 7 31 58 23 39.7 -0.5 .
1 173 GLN 7 26 27 16 59.3 0.4 .
1 174 LEU 7 28 29 14 48.3 -0.1 .
1 175 ALA 3 27 30 17 56.7 0.3 .
1 176 ILE 6 23 49 15 30.6 -0.9 .
1 177 ARG 7 19 20 12 60.0 0.5 .
1 178 ASN 6 16 15 10 66.7 0.8 .
1 179 ASP 4 11 20 7 35.0 -0.7 .
1 180 GLU 5 11 10 7 70.0 0.9 .
1 181 GLU 5 20 32 15 46.9 -0.1 .
1 182 LEU 7 19 56 13 23.2 -1.2 >sigma
1 183 ASN 6 24 20 14 70.0 0.9 .
1 184 LYS 7 19 16 10 62.5 0.6 .
1 185 LEU 7 32 54 26 48.1 -0.1 .
1 186 LEU 7 36 50 25 50.0 0.0 .
1 187 GLY 3 11 11 8 72.7 1.0 >sigma
1 188 ARG 7 9 10 7 70.0 0.9 .
1 189 VAL 5 18 27 12 44.4 -0.3 .
1 190 THR 4 11 9 6 66.7 0.8 .
1 191 ILE 6 23 31 13 41.9 -0.4 .
1 192 ALA 3 0 11 0 0.0 -2.3 >sigma
1 193 GLN 7 0 7 0 0.0 -2.3 >sigma
1 194 GLY 3 0 4 0 0.0 -2.3 >sigma
2 1 MET 6 43 35 26 74.3 1.1 >sigma
2 2 GLN 7 47 26 17 65.4 0.7 .
2 3 ILE 6 66 62 40 64.5 0.7 .
2 4 PHE 7 63 33 25 75.8 1.2 >sigma
2 5 VAL 5 61 51 26 51.0 0.0 .
2 6 LYS 7 40 31 19 61.3 0.5 .
2 7 THR 4 26 31 19 61.3 0.5 .
2 8 LEU 7 37 37 24 64.9 0.7 .
2 9 THR 4 8 9 6 66.7 0.8 .
2 10 GLY 3 11 8 5 62.5 0.6 .
2 11 LYS 7 12 18 8 44.4 -0.3 .
2 12 THR 4 25 24 15 62.5 0.6 .
2 13 ILE 6 38 48 20 41.7 -0.4 .
2 14 THR 4 17 13 9 69.2 0.9 .
2 15 LEU 7 47 56 26 46.4 -0.2 .
2 16 GLU 5 19 16 12 75.0 1.1 >sigma
2 17 VAL 5 32 46 23 50.0 0.0 .
2 18 GLU 5 12 21 8 38.1 -0.5 .
2 19 PRO 5 18 23 13 56.5 0.3 .
2 20 SER 4 10 11 5 45.5 -0.2 .
2 21 ASP 4 20 20 11 55.0 0.2 .
2 22 THR 4 19 21 14 66.7 0.8 .
2 23 ILE 6 44 66 33 50.0 0.0 .
2 24 GLU 5 20 24 15 62.5 0.6 .
2 25 ASN 6 18 20 13 65.0 0.7 .
2 26 VAL 5 31 57 26 45.6 -0.2 .
2 27 LYS 7 33 66 24 36.4 -0.6 .
2 28 ALA 3 22 20 14 70.0 0.9 .
2 29 LYS 7 26 38 15 39.5 -0.5 .
2 30 ILE 6 38 56 25 44.6 -0.2 .
2 31 GLN 7 27 37 19 51.4 0.1 .
2 32 ASP 4 14 14 9 64.3 0.7 .
2 33 LYS 7 24 36 15 41.7 -0.4 .
2 34 GLU 5 17 30 15 50.0 0.0 .
2 35 GLY 3 11 12 10 83.3 1.5 >sigma
2 36 ILE 6 22 39 13 33.3 -0.8 .
2 37 PRO 5 8 23 6 26.1 -1.1 >sigma
2 38 PRO 5 15 38 15 39.5 -0.5 .
2 39 ASP 4 11 12 9 75.0 1.1 >sigma
2 40 GLN 7 14 34 12 35.3 -0.7 .
2 41 GLN 7 18 47 13 27.7 -1.0 >sigma
2 42 ARG 7 20 62 15 24.2 -1.2 >sigma
2 43 LEU 7 29 68 24 35.3 -0.7 .
2 44 ILE 6 41 65 28 43.1 -0.3 .
2 45 PHE 7 31 50 23 46.0 -0.2 .
2 46 ALA 3 16 13 9 69.2 0.9 .
2 47 GLY 3 18 25 15 60.0 0.5 .
2 48 LYS 7 16 26 12 46.2 -0.2 .
2 49 GLN 7 12 34 10 29.4 -0.9 .
2 50 LEU 7 30 59 24 40.7 -0.4 .
2 51 GLU 5 12 24 10 41.7 -0.4 .
2 52 ASP 4 14 23 12 52.2 0.1 .
2 53 GLY 3 8 10 7 70.0 0.9 .
2 54 ARG 7 20 33 14 42.4 -0.3 .
2 55 THR 4 26 25 16 64.0 0.6 .
2 56 LEU 7 32 61 18 29.5 -0.9 .
2 57 SER 4 23 16 13 81.3 1.4 >sigma
2 58 ASP 4 16 19 12 63.2 0.6 .
2 59 TYR 6 39 44 26 59.1 0.4 .
2 60 ASN 6 11 9 8 88.9 1.8 >sigma
2 61 ILE 6 28 53 20 37.7 -0.6 .
2 62 GLN 7 14 10 6 60.0 0.5 .
2 63 LYS 7 23 19 11 57.9 0.4 .
2 64 GLU 5 33 20 16 80.0 1.4 >sigma
2 65 SER 4 19 17 10 58.8 0.4 .
2 66 THR 4 23 24 14 58.3 0.4 .
2 67 LEU 7 35 61 23 37.7 -0.6 .
2 68 HIS 6 25 36 17 47.2 -0.1 .
2 69 LEU 7 28 48 21 43.8 -0.3 .
2 70 VAL 5 33 55 26 47.3 -0.1 .
2 71 LEU 7 19 36 13 36.1 -0.6 .
2 72 ARG 7 9 37 5 13.5 -1.7 >sigma
2 73 LEU 7 14 51 7 13.7 -1.7 >sigma
2 74 ARG 7 4 10 3 30.0 -0.9 .
2 75 GLY 3 4 7 3 42.9 -0.3 .
2 76 GLY 3 0 2 0 0.0 -2.3 >sigma
3 1 GLY 3 2 2 1 50.0 0.0 .
3 2 HIS 6 7 6 5 83.3 1.5 >sigma
3 3 MET 6 9 8 7 87.5 1.7 >sigma
3 4 ASP 4 12 11 8 72.7 1.0 >sigma
3 5 PRO 5 28 15 15 100.0 2.3 >sigma
3 6 VAL 5 34 25 21 84.0 1.6 >sigma
3 7 LEU 7 28 25 17 68.0 0.8 .
3 8 ARG 7 31 17 16 94.1 2.0 >sigma
3 9 GLU 5 32 22 17 77.3 1.2 >sigma
3 10 MET 6 43 37 28 75.7 1.2 >sigma
3 11 GLU 5 34 19 18 94.7 2.0 >sigma
3 12 GLN 7 27 16 16 100.0 2.3 >sigma
3 13 LYS 7 32 22 18 81.8 1.5 >sigma
3 14 LEU 7 44 27 25 92.6 1.9 >sigma
3 15 GLN 7 30 17 16 94.1 2.0 >sigma
3 16 GLN 7 31 16 15 93.8 2.0 >sigma
3 17 GLU 5 41 30 21 70.0 0.9 .
3 18 GLU 5 38 30 23 76.7 1.2 >sigma
3 19 GLU 5 34 19 17 89.5 1.8 >sigma
3 20 ASP 4 39 30 19 63.3 0.6 .
3 21 ARG 7 43 38 26 68.4 0.8 .
3 22 GLN 7 35 19 17 89.5 1.8 >sigma
3 23 LEU 7 46 47 24 51.1 0.0 .
3 24 ALA 3 37 38 26 68.4 0.8 .
3 25 LEU 7 36 41 23 56.1 0.3 .
3 26 GLN 7 30 31 20 64.5 0.7 .
3 27 LEU 7 48 68 35 51.5 0.1 .
3 28 GLN 7 33 41 19 46.3 -0.2 .
3 29 ARG 7 31 32 19 59.4 0.4 .
3 30 MET 6 30 25 17 68.0 0.8 .
3 31 PHE 7 36 56 26 46.4 -0.2 .
3 32 ASP 4 26 18 14 77.8 1.3 >sigma
3 33 ASN 6 21 15 12 80.0 1.4 >sigma
3 34 GLU 5 20 13 12 92.3 1.9 >sigma
3 35 ARG 7 16 26 9 34.6 -0.7 .
3 36 ARG 7 9 10 6 60.0 0.5 .
3 37 THR 4 4 8 3 37.5 -0.6 .
3 38 VAL 5 0 9 0 0.0 -2.3 >sigma
3 39 SER 4 0 8 0 0.0 -2.3 >sigma
3 40 ARG 7 0 8 0 0.0 -2.3 >sigma
3 41 ARG 7 0 8 0 0.0 -2.3 >sigma
3 42 LYS 7 0 8 0 0.0 -2.3 >sigma
3 43 GLY 3 0 8 0 0.0 -2.3 >sigma
3 44 SER 4 0 7 0 0.0 -2.3 >sigma
3 45 VAL 5 0 9 0 0.0 -2.3 >sigma
3 46 ASP 4 0 9 0 0.0 -2.3 >sigma
3 47 GLN 7 0 9 0 0.0 -2.3 >sigma
3 48 TYR 6 18 34 12 35.3 -0.7 .
3 49 LEU 7 7 25 4 16.0 -1.6 >sigma
3 50 LEU 7 4 21 3 14.3 -1.6 >sigma
3 51 ARG 7 11 27 7 25.9 -1.1 >sigma
3 52 SER 4 0 10 0 0.0 -2.3 >sigma
3 53 SER 4 0 8 0 0.0 -2.3 >sigma
3 54 ASN 6 0 8 0 0.0 -2.3 >sigma
3 55 MET 6 0 8 0 0.0 -2.3 >sigma
3 56 ALA 3 0 7 0 0.0 -2.3 >sigma
3 57 GLY 3 0 6 0 0.0 -2.3 >sigma
3 58 ALA 3 0 6 0 0.0 -2.3 >sigma
3 59 LYS 7 0 3 0 0.0 -2.3 >sigma
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