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 |
|
|
444812 |
2khz   |
16258 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2khz
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 15
_NOE_completeness_stats.Residue_count 330
_NOE_completeness_stats.Total_atom_count 4928
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 1724
_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 18.5
_NOE_completeness_stats.Constraint_unexpanded_count 1412
_NOE_completeness_stats.Constraint_count 1412
_NOE_completeness_stats.Constraint_exp_unfiltered_count 4660
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 15
_NOE_completeness_stats.Constraint_intraresidue_count 28
_NOE_completeness_stats.Constraint_surplus_count 2
_NOE_completeness_stats.Constraint_observed_count 1367
_NOE_completeness_stats.Constraint_expected_count 4658
_NOE_completeness_stats.Constraint_matched_count 863
_NOE_completeness_stats.Constraint_unmatched_count 504
_NOE_completeness_stats.Constraint_exp_nonobs_count 3795
_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 214 1472 191 13.0 -0.8 .
medium-range 313 1082 194 17.9 -0.4 .
long-range 651 1793 369 20.6 -0.1 .
intermolecular 189 311 109 35.0 1.3 >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 19 8 0 1 1 2 1 3 0 0 . 0 42.1 42.1
shell 2.00 2.50 419 130 0 33 3 23 23 14 9 13 . 12 31.0 31.5
shell 2.50 3.00 908 236 0 55 6 33 45 16 25 38 . 18 26.0 27.8
shell 3.00 3.50 1300 251 0 0 10 68 46 11 47 51 . 18 19.3 23.6
shell 3.50 4.00 2012 238 0 0 0 29 49 15 48 65 . 32 11.8 18.5
shell 4.00 4.50 2980 176 0 0 0 0 11 5 45 64 . 51 5.9 13.6
shell 4.50 5.00 4393 144 0 0 0 0 1 4 42 67 . 30 3.3 9.8
shell 5.00 5.50 5382 109 0 0 0 0 0 0 32 54 . 23 2.0 7.4
shell 5.50 6.00 6113 41 0 0 0 0 0 0 2 20 . 19 0.7 5.7
shell 6.00 6.50 6710 25 0 0 0 0 0 0 1 2 . 22 0.4 4.5
shell 6.50 7.00 7977 4 0 0 0 0 0 0 0 0 . 4 0.1 3.6
shell 7.00 7.50 8331 5 0 0 0 0 0 0 0 0 . 5 0.1 2.9
shell 7.50 8.00 9686 0 0 0 0 0 0 0 0 0 . 0 0.0 2.4
shell 8.00 8.50 10392 0 0 0 0 0 0 0 0 0 . 0 0.0 2.1
shell 8.50 9.00 11033 0 0 0 0 0 0 0 0 0 . 0 0.0 1.8
sums . . 77655 1367 0 89 20 155 176 68 251 374 . 234 . .
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 3 MET 6 0 4 0 0.0 -0.9 .
1 4 ALA 3 0 8 0 0.0 -0.9 .
1 5 ALA 3 0 6 0 0.0 -0.9 .
1 6 SER 4 1 5 1 20.0 0.2 .
1 7 GLY 3 2 6 2 33.3 0.9 .
1 8 GLU 5 3 7 2 28.6 0.6 .
1 9 GLN 7 5 8 5 62.5 2.4 >sigma
1 10 ALA 3 14 11 7 63.6 2.5 >sigma
1 11 PRO 5 16 19 5 26.3 0.5 .
1 12 CYS 4 18 22 9 40.9 1.3 >sigma
1 13 SER 4 23 34 15 44.1 1.5 >sigma
1 14 VAL 5 32 49 24 49.0 1.7 >sigma
1 15 TYR 6 29 59 16 27.1 0.6 .
1 16 PHE 7 40 47 23 48.9 1.7 >sigma
1 17 CYS 4 4 27 2 7.4 -0.5 .
1 18 GLY 3 2 18 2 11.1 -0.3 .
1 19 SER 4 2 11 2 18.2 0.1 .
1 20 ILE 6 40 33 14 42.4 1.4 >sigma
1 21 ARG 7 4 17 2 11.8 -0.3 .
1 22 GLY 3 2 7 1 14.3 -0.1 .
1 23 GLY 3 2 7 1 14.3 -0.1 .
1 24 ARG 7 8 19 6 31.6 0.8 .
1 25 GLU 5 3 14 2 14.3 -0.1 .
1 26 ASP 4 6 17 6 35.3 1.0 .
1 27 GLN 7 20 46 11 23.9 0.4 .
1 28 ALA 3 7 14 4 28.6 0.6 .
1 29 LEU 7 40 52 25 48.1 1.7 >sigma
1 30 TYR 6 29 64 18 28.1 0.6 .
1 31 ALA 3 22 23 11 47.8 1.7 >sigma
1 32 ARG 7 13 26 10 38.5 1.2 >sigma
1 33 ILE 6 36 63 25 39.7 1.2 >sigma
1 34 VAL 5 35 57 25 43.9 1.5 >sigma
1 35 SER 4 12 18 8 44.4 1.5 >sigma
1 36 ARG 7 10 38 7 18.4 0.1 .
1 37 LEU 7 36 64 29 45.3 1.5 >sigma
1 38 ARG 7 13 33 10 30.3 0.7 .
1 39 ARG 7 13 24 9 37.5 1.1 >sigma
1 40 TYR 6 25 37 12 32.4 0.8 .
1 41 GLY 3 11 17 6 35.3 1.0 .
1 42 LYS 7 29 30 16 53.3 2.0 >sigma
1 43 VAL 5 30 45 22 48.9 1.7 >sigma
1 44 LEU 7 30 53 20 37.7 1.1 >sigma
1 45 THR 4 0 10 0 0.0 -0.9 .
1 46 GLU 5 4 13 3 23.1 0.3 .
1 47 HIS 6 3 19 3 15.8 -0.0 .
1 48 VAL 5 19 40 14 35.0 1.0 .
1 49 ALA 3 17 33 10 30.3 0.7 .
1 50 ASP 4 8 16 5 31.3 0.8 .
1 51 ALA 3 16 29 8 27.6 0.6 .
1 52 GLU 5 12 30 8 26.7 0.5 .
1 53 LEU 7 11 25 7 28.0 0.6 .
1 54 GLU 5 6 13 3 23.1 0.3 .
1 55 PRO 5 7 11 4 36.4 1.1 >sigma
1 56 LEU 7 14 18 6 33.3 0.9 .
1 57 GLY 3 3 12 2 16.7 0.0 .
1 58 GLU 5 7 21 4 19.0 0.1 .
1 59 GLU 5 5 13 3 23.1 0.3 .
1 60 ALA 3 9 19 5 26.3 0.5 .
1 61 ALA 3 2 6 2 33.3 0.9 .
1 62 GLY 3 5 6 2 33.3 0.9 .
1 63 GLY 3 8 13 4 30.8 0.8 .
1 64 ASP 4 13 15 10 66.7 2.7 >sigma
1 65 GLN 7 11 17 6 35.3 1.0 .
1 66 PHE 7 8 22 6 27.3 0.6 .
1 67 ILE 6 28 31 10 32.3 0.8 .
1 68 HIS 6 12 41 10 24.4 0.4 .
1 69 GLU 5 5 16 2 12.5 -0.2 .
1 70 GLN 7 2 20 2 10.0 -0.4 .
1 71 ASP 4 2 21 2 9.5 -0.4 .
1 72 LEU 7 32 39 15 38.5 1.2 >sigma
1 73 ASN 6 10 19 8 42.1 1.4 >sigma
1 74 TRP 10 19 45 15 33.3 0.9 .
1 75 LEU 7 33 63 24 38.1 1.1 >sigma
1 76 GLN 7 20 30 14 46.7 1.6 >sigma
1 77 GLN 7 18 28 11 39.3 1.2 >sigma
1 78 ALA 3 22 34 17 50.0 1.8 >sigma
1 79 ASP 4 7 18 4 22.2 0.3 .
1 80 VAL 5 41 44 24 54.5 2.0 >sigma
1 81 VAL 5 25 51 16 31.4 0.8 .
1 82 VAL 5 36 48 22 45.8 1.6 >sigma
1 83 ALA 3 17 29 12 41.4 1.3 >sigma
1 84 GLU 5 2 21 2 9.5 -0.4 .
1 85 VAL 5 28 50 19 38.0 1.1 >sigma
1 86 THR 4 21 35 9 25.7 0.5 .
1 87 GLN 7 7 13 4 30.8 0.8 .
1 88 PRO 5 6 14 5 35.7 1.0 >sigma
1 89 SER 4 12 16 4 25.0 0.4 .
1 90 LEU 7 32 53 25 47.2 1.6 >sigma
1 91 GLY 3 2 23 1 4.3 -0.7 .
1 92 VAL 5 21 47 15 31.9 0.8 .
1 93 GLY 3 13 30 10 33.3 0.9 .
1 94 TYR 6 17 64 13 20.3 0.2 .
1 95 GLU 5 6 34 4 11.8 -0.3 .
1 96 LEU 7 27 58 20 34.5 1.0 .
1 97 GLY 3 6 23 5 21.7 0.3 .
1 98 ARG 7 8 51 7 13.7 -0.2 .
1 99 ALA 3 22 32 14 43.8 1.4 >sigma
1 100 VAL 5 28 36 16 44.4 1.5 >sigma
1 101 ALA 3 15 24 12 50.0 1.8 >sigma
1 102 LEU 7 27 37 15 40.5 1.3 >sigma
1 103 GLY 3 6 17 6 35.3 1.0 .
1 104 LYS 7 11 14 5 35.7 1.0 >sigma
1 105 PRO 5 13 24 11 45.8 1.6 >sigma
1 106 ILE 6 36 49 21 42.9 1.4 >sigma
1 107 LEU 7 44 56 31 55.4 2.1 >sigma
1 108 CYS 4 11 29 9 31.0 0.8 .
1 109 LEU 7 36 61 22 36.1 1.0 >sigma
1 110 PHE 7 44 54 22 40.7 1.3 >sigma
1 111 ARG 7 13 53 10 18.9 0.1 .
1 112 PRO 5 1 23 1 4.3 -0.7 .
1 113 GLN 7 5 32 3 9.4 -0.4 .
1 114 SER 4 6 22 2 9.1 -0.4 .
1 115 GLY 3 4 16 3 18.8 0.1 .
1 116 ARG 7 18 28 10 35.7 1.0 >sigma
1 117 VAL 5 21 23 10 43.5 1.4 >sigma
1 118 LEU 7 32 54 23 42.6 1.4 >sigma
1 119 SER 4 6 32 4 12.5 -0.2 .
1 120 ALA 3 20 22 10 45.5 1.5 >sigma
1 121 MET 6 19 49 10 20.4 0.2 .
1 122 ILE 6 40 72 24 33.3 0.9 .
1 123 ARG 7 22 32 17 53.1 1.9 >sigma
1 124 GLY 3 9 18 6 33.3 0.9 .
1 125 ALA 3 16 22 12 54.5 2.0 >sigma
1 126 ALA 3 20 22 13 59.1 2.3 >sigma
1 127 ASP 4 6 10 5 50.0 1.8 >sigma
1 128 GLY 3 13 19 9 47.4 1.6 >sigma
1 129 SER 4 6 9 5 55.6 2.1 >sigma
1 130 ARG 7 12 17 9 52.9 1.9 >sigma
1 131 PHE 7 55 56 35 62.5 2.4 >sigma
1 132 GLN 7 19 35 15 42.9 1.4 >sigma
1 133 VAL 5 31 42 18 42.9 1.4 >sigma
1 134 TRP 10 53 60 27 45.0 1.5 >sigma
1 135 ASP 4 9 11 5 45.5 1.5 >sigma
1 136 TYR 6 39 65 26 40.0 1.2 >sigma
1 137 ALA 3 13 32 10 31.3 0.8 .
1 138 GLU 5 16 27 11 40.7 1.3 >sigma
1 139 GLY 3 2 12 2 16.7 0.0 .
1 140 GLU 5 16 27 11 40.7 1.3 >sigma
1 141 VAL 5 37 58 28 48.3 1.7 >sigma
1 142 GLU 5 7 28 6 21.4 0.3 .
1 143 THR 4 18 27 14 51.9 1.9 >sigma
1 144 MET 6 31 54 22 40.7 1.3 >sigma
1 145 LEU 7 33 57 21 36.8 1.1 >sigma
1 146 ASP 4 8 21 6 28.6 0.6 .
1 147 ARG 7 15 30 11 36.7 1.1 >sigma
1 148 TYR 6 41 42 21 50.0 1.8 >sigma
1 149 PHE 7 43 71 30 42.3 1.4 >sigma
1 150 GLU 5 6 16 3 18.8 0.1 .
1 151 ALA 3 10 13 4 30.8 0.8 .
1 152 TYR 6 18 30 12 40.0 1.2 >sigma
1 153 LEU 7 31 48 15 31.3 0.8 .
1 154 PRO 5 4 12 3 25.0 0.4 .
1 155 GLN 7 1 11 1 9.1 -0.4 .
1 156 LYS 7 11 28 7 25.0 0.4 .
1 157 THR 4 1 12 0 0.0 -0.9 .
1 158 ALA 3 0 8 0 0.0 -0.9 .
1 159 SER 4 1 6 0 0.0 -0.9 .
1 160 SER 4 0 7 0 0.0 -0.9 .
1 161 SER 4 0 8 0 0.0 -0.9 .
1 162 HIS 6 1 8 1 12.5 -0.2 .
1 163 PRO 5 1 8 1 12.5 -0.2 .
1 164 SER 4 0 8 0 0.0 -0.9 .
1 165 ALA 3 0 4 0 0.0 -0.9 .
2 3 MET 6 0 4 0 0.0 -0.9 .
2 4 ALA 3 0 8 0 0.0 -0.9 .
2 5 ALA 3 0 6 0 0.0 -0.9 .
2 6 SER 4 0 5 0 0.0 -0.9 .
2 7 GLY 3 0 6 0 0.0 -0.9 .
2 8 GLU 5 0 7 0 0.0 -0.9 .
2 9 GLN 7 0 8 0 0.0 -0.9 .
2 10 ALA 3 0 11 0 0.0 -0.9 .
2 11 PRO 5 0 19 0 0.0 -0.9 .
2 12 CYS 4 0 22 0 0.0 -0.9 .
2 13 SER 4 0 34 0 0.0 -0.9 .
2 14 VAL 5 0 49 0 0.0 -0.9 .
2 15 TYR 6 0 59 0 0.0 -0.9 .
2 16 PHE 7 0 47 0 0.0 -0.9 .
2 17 CYS 4 0 27 0 0.0 -0.9 .
2 18 GLY 3 0 18 0 0.0 -0.9 .
2 19 SER 4 0 11 0 0.0 -0.9 .
2 20 ILE 6 2 33 0 0.0 -0.9 .
2 21 ARG 7 1 17 1 5.9 -0.6 .
2 22 GLY 3 0 7 0 0.0 -0.9 .
2 23 GLY 3 0 7 0 0.0 -0.9 .
2 24 ARG 7 0 19 0 0.0 -0.9 .
2 25 GLU 5 0 14 0 0.0 -0.9 .
2 26 ASP 4 0 17 0 0.0 -0.9 .
2 27 GLN 7 0 46 0 0.0 -0.9 .
2 28 ALA 3 0 14 0 0.0 -0.9 .
2 29 LEU 7 0 52 0 0.0 -0.9 .
2 30 TYR 6 0 64 0 0.0 -0.9 .
2 31 ALA 3 0 23 0 0.0 -0.9 .
2 32 ARG 7 0 26 0 0.0 -0.9 .
2 33 ILE 6 0 63 0 0.0 -0.9 .
2 34 VAL 5 0 57 0 0.0 -0.9 .
2 35 SER 4 0 18 0 0.0 -0.9 .
2 36 ARG 7 0 38 0 0.0 -0.9 .
2 37 LEU 7 0 64 0 0.0 -0.9 .
2 38 ARG 7 0 33 0 0.0 -0.9 .
2 39 ARG 7 0 24 0 0.0 -0.9 .
2 40 TYR 6 0 37 0 0.0 -0.9 .
2 41 GLY 3 0 17 0 0.0 -0.9 .
2 42 LYS 7 0 30 0 0.0 -0.9 .
2 43 VAL 5 0 45 0 0.0 -0.9 .
2 44 LEU 7 0 53 0 0.0 -0.9 .
2 45 THR 4 0 10 0 0.0 -0.9 .
2 46 GLU 5 0 13 0 0.0 -0.9 .
2 47 HIS 6 0 19 0 0.0 -0.9 .
2 48 VAL 5 0 40 0 0.0 -0.9 .
2 49 ALA 3 0 33 0 0.0 -0.9 .
2 50 ASP 4 0 16 0 0.0 -0.9 .
2 51 ALA 3 0 29 0 0.0 -0.9 .
2 52 GLU 5 0 30 0 0.0 -0.9 .
2 53 LEU 7 0 25 0 0.0 -0.9 .
2 54 GLU 5 0 13 0 0.0 -0.9 .
2 55 PRO 5 0 11 0 0.0 -0.9 .
2 56 LEU 7 0 18 0 0.0 -0.9 .
2 57 GLY 3 1 12 0 0.0 -0.9 .
2 58 GLU 5 2 21 2 9.5 -0.4 .
2 59 GLU 5 3 13 1 7.7 -0.5 .
2 60 ALA 3 0 19 0 0.0 -0.9 .
2 61 ALA 3 0 6 0 0.0 -0.9 .
2 62 GLY 3 0 6 0 0.0 -0.9 .
2 63 GLY 3 0 13 0 0.0 -0.9 .
2 64 ASP 4 5 15 3 20.0 0.2 .
2 65 GLN 7 5 17 2 11.8 -0.3 .
2 66 PHE 7 0 22 0 0.0 -0.9 .
2 67 ILE 6 9 31 4 12.9 -0.2 .
2 68 HIS 6 6 41 4 9.8 -0.4 .
2 69 GLU 5 0 16 0 0.0 -0.9 .
2 70 GLN 7 0 20 0 0.0 -0.9 .
2 71 ASP 4 0 21 0 0.0 -0.9 .
2 72 LEU 7 9 39 3 7.7 -0.5 .
2 73 ASN 6 0 19 0 0.0 -0.9 .
2 74 TRP 10 0 45 0 0.0 -0.9 .
2 75 LEU 7 2 62 0 0.0 -0.9 .
2 76 GLN 7 0 30 0 0.0 -0.9 .
2 77 GLN 7 0 28 0 0.0 -0.9 .
2 78 ALA 3 0 34 0 0.0 -0.9 .
2 79 ASP 4 0 18 0 0.0 -0.9 .
2 80 VAL 5 0 44 0 0.0 -0.9 .
2 81 VAL 5 0 51 0 0.0 -0.9 .
2 82 VAL 5 0 48 0 0.0 -0.9 .
2 83 ALA 3 0 29 0 0.0 -0.9 .
2 84 GLU 5 0 21 0 0.0 -0.9 .
2 85 VAL 5 7 50 5 10.0 -0.4 .
2 86 THR 4 0 35 0 0.0 -0.9 .
2 87 GLN 7 0 13 0 0.0 -0.9 .
2 88 PRO 5 3 14 2 14.3 -0.1 .
2 89 SER 4 3 16 2 12.5 -0.2 .
2 90 LEU 7 30 53 23 43.4 1.4 >sigma
2 91 GLY 3 1 23 0 0.0 -0.9 .
2 92 VAL 5 5 47 4 8.5 -0.4 .
2 93 GLY 3 2 30 2 6.7 -0.5 .
2 94 TYR 6 9 64 7 10.9 -0.3 .
2 95 GLU 5 2 34 0 0.0 -0.9 .
2 96 LEU 7 1 58 1 1.7 -0.8 .
2 97 GLY 3 1 23 0 0.0 -0.9 .
2 98 ARG 7 1 51 1 2.0 -0.8 .
2 99 ALA 3 0 32 0 0.0 -0.9 .
2 100 VAL 5 7 36 4 11.1 -0.3 .
2 101 ALA 3 9 24 6 25.0 0.4 .
2 102 LEU 7 1 36 0 0.0 -0.9 .
2 103 GLY 3 0 17 0 0.0 -0.9 .
2 104 LYS 7 0 14 0 0.0 -0.9 .
2 105 PRO 5 0 24 0 0.0 -0.9 .
2 106 ILE 6 0 49 0 0.0 -0.9 .
2 107 LEU 7 0 56 0 0.0 -0.9 .
2 108 CYS 4 0 29 0 0.0 -0.9 .
2 109 LEU 7 0 61 0 0.0 -0.9 .
2 110 PHE 7 0 54 0 0.0 -0.9 .
2 111 ARG 7 0 53 0 0.0 -0.9 .
2 112 PRO 5 0 23 0 0.0 -0.9 .
2 113 GLN 7 0 32 0 0.0 -0.9 .
2 114 SER 4 0 22 0 0.0 -0.9 .
2 115 GLY 3 0 16 0 0.0 -0.9 .
2 116 ARG 7 0 28 0 0.0 -0.9 .
2 117 VAL 5 7 23 4 17.4 0.0 .
2 118 LEU 7 3 54 3 5.6 -0.6 .
2 119 SER 4 2 32 1 3.1 -0.7 .
2 120 ALA 3 12 22 6 27.3 0.6 .
2 121 MET 6 17 49 8 16.3 -0.0 .
2 122 ILE 6 9 72 5 6.9 -0.5 .
2 123 ARG 7 0 32 0 0.0 -0.9 .
2 124 GLY 3 5 18 2 11.1 -0.3 .
2 125 ALA 3 5 22 3 13.6 -0.2 .
2 126 ALA 3 2 22 0 0.0 -0.9 .
2 127 ASP 4 0 10 0 0.0 -0.9 .
2 128 GLY 3 0 19 0 0.0 -0.9 .
2 129 SER 4 0 9 0 0.0 -0.9 .
2 130 ARG 7 0 17 0 0.0 -0.9 .
2 131 PHE 7 0 56 0 0.0 -0.9 .
2 132 GLN 7 0 35 0 0.0 -0.9 .
2 133 VAL 5 0 42 0 0.0 -0.9 .
2 134 TRP 10 0 60 0 0.0 -0.9 .
2 135 ASP 4 0 11 0 0.0 -0.9 .
2 136 TYR 6 0 65 0 0.0 -0.9 .
2 137 ALA 3 0 32 0 0.0 -0.9 .
2 138 GLU 5 0 27 0 0.0 -0.9 .
2 139 GLY 3 0 12 0 0.0 -0.9 .
2 140 GLU 5 0 27 0 0.0 -0.9 .
2 141 VAL 5 0 58 0 0.0 -0.9 .
2 142 GLU 5 0 28 0 0.0 -0.9 .
2 143 THR 4 0 27 0 0.0 -0.9 .
2 144 MET 6 0 54 0 0.0 -0.9 .
2 145 LEU 7 0 57 0 0.0 -0.9 .
2 146 ASP 4 0 21 0 0.0 -0.9 .
2 147 ARG 7 0 30 0 0.0 -0.9 .
2 148 TYR 6 0 42 0 0.0 -0.9 .
2 149 PHE 7 0 71 0 0.0 -0.9 .
2 150 GLU 5 0 16 0 0.0 -0.9 .
2 151 ALA 3 0 13 0 0.0 -0.9 .
2 152 TYR 6 0 30 0 0.0 -0.9 .
2 153 LEU 7 0 48 0 0.0 -0.9 .
2 154 PRO 5 0 12 0 0.0 -0.9 .
2 155 GLN 7 0 11 0 0.0 -0.9 .
2 156 LYS 7 0 28 0 0.0 -0.9 .
2 157 THR 4 0 12 0 0.0 -0.9 .
2 158 ALA 3 0 8 0 0.0 -0.9 .
2 159 SER 4 0 6 0 0.0 -0.9 .
2 160 SER 4 0 7 0 0.0 -0.9 .
2 161 SER 4 0 8 0 0.0 -0.9 .
2 162 HIS 6 0 8 0 0.0 -0.9 .
2 163 PRO 5 0 8 0 0.0 -0.9 .
2 164 SER 4 0 8 0 0.0 -0.9 .
2 165 ALA 3 0 4 0 0.0 -0.9 .
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