Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
563224 | 2lxn RC | 17935 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2lxn
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 20
_NOE_completeness_stats.Residue_count 188
_NOE_completeness_stats.Total_atom_count 2970
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 1031
_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 18.9
_NOE_completeness_stats.Constraint_unexpanded_count 1613
_NOE_completeness_stats.Constraint_count 1613
_NOE_completeness_stats.Constraint_exp_unfiltered_count 2930
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 127
_NOE_completeness_stats.Constraint_intraresidue_count 392
_NOE_completeness_stats.Constraint_surplus_count 11
_NOE_completeness_stats.Constraint_observed_count 1083
_NOE_completeness_stats.Constraint_expected_count 2923
_NOE_completeness_stats.Constraint_matched_count 552
_NOE_completeness_stats.Constraint_unmatched_count 531
_NOE_completeness_stats.Constraint_exp_nonobs_count 2371
_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 515 870 319 36.7 1.0 >sigma
medium-range 193 591 71 12.0 -0.5 .
long-range 375 1462 162 11.1 -0.5 .
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 54 9 5 1 1 0 0 1 1 0 . 0 16.7 16.7
shell 2.00 2.50 331 129 35 34 14 18 14 8 4 2 . 0 39.0 35.8
shell 2.50 3.00 527 116 0 27 38 13 23 8 4 1 . 2 22.0 27.9
shell 3.00 3.50 746 119 0 0 18 39 27 23 7 4 . 1 16.0 22.5
shell 3.50 4.00 1265 179 0 0 0 49 72 29 18 7 . 4 14.2 18.9
shell 4.00 4.50 2036 212 0 0 0 0 93 67 29 19 . 4 10.4 15.4
shell 4.50 5.00 2660 153 0 0 0 0 1 57 55 27 . 13 5.8 12.0
shell 5.00 5.50 3132 88 0 0 0 0 0 0 41 30 . 17 2.8 9.3
shell 5.50 6.00 3765 67 0 0 0 0 0 0 2 34 . 31 1.8 7.4
shell 6.00 6.50 4284 11 0 0 0 0 0 0 0 0 . 11 0.3 5.8
shell 6.50 7.00 4589 0 0 0 0 0 0 0 0 0 . 0 0.0 4.6
shell 7.00 7.50 5268 0 0 0 0 0 0 0 0 0 . 0 0.0 3.8
shell 7.50 8.00 5700 0 0 0 0 0 0 0 0 0 . 0 0.0 3.2
shell 8.00 8.50 6366 0 0 0 0 0 0 0 0 0 . 0 0.0 2.7
shell 8.50 9.00 6667 0 0 0 0 0 0 0 0 0 . 0 0.0 2.3
sums . . 47390 1083 40 62 71 119 230 193 161 124 . 83 . .
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 20 0 0.0 -1.5 >sigma
1 2 ILE 6 22 72 9 12.5 -0.6 .
1 3 VAL 5 17 45 6 13.3 -0.6 .
1 4 ILE 6 24 77 8 10.4 -0.8 .
1 5 LEU 7 13 56 7 12.5 -0.6 .
1 6 ASP 4 7 26 3 11.5 -0.7 .
1 7 ASN 6 7 31 2 6.5 -1.0 >sigma
1 8 GLY 3 7 12 4 33.3 0.8 .
1 9 GLY 3 4 20 3 15.0 -0.5 .
1 10 GLN 7 0 8 0 0.0 -1.5 >sigma
1 11 TYR 6 0 19 0 0.0 -1.5 >sigma
1 12 VAL 5 18 49 6 12.2 -0.7 .
1 13 HIS 6 1 16 0 0.0 -1.5 >sigma
1 14 ARG 7 1 38 0 0.0 -1.5 >sigma
1 15 ILE 6 19 64 7 10.9 -0.7 .
1 16 HIS 6 5 28 4 14.3 -0.5 .
1 17 ARG 7 4 26 4 15.4 -0.4 .
1 18 SER 4 7 25 5 20.0 -0.1 .
1 19 LEU 7 11 60 6 10.0 -0.8 .
1 20 LYS 7 12 26 6 23.1 0.1 .
1 21 TYR 6 16 18 9 50.0 1.9 >sigma
1 22 ILE 6 23 51 11 21.6 -0.0 .
1 23 GLY 3 10 12 6 50.0 1.9 >sigma
1 24 VAL 5 10 51 4 7.8 -1.0 .
1 25 SER 4 4 9 1 11.1 -0.7 .
1 26 SER 4 9 23 5 21.7 -0.0 .
1 27 LYS 7 12 22 8 36.4 1.0 .
1 28 ILE 6 14 54 8 14.8 -0.5 .
1 29 VAL 5 19 39 12 30.8 0.6 .
1 30 PRO 5 7 17 2 11.8 -0.7 .
1 31 ASN 6 13 19 5 26.3 0.3 .
1 32 THR 4 10 11 4 36.4 1.0 .
1 33 THR 4 7 20 1 5.0 -1.1 >sigma
1 34 PRO 5 8 24 4 16.7 -0.4 .
1 35 LEU 7 14 37 9 24.3 0.1 .
1 36 GLU 5 9 25 6 24.0 0.1 .
1 37 GLU 5 7 35 3 8.6 -0.9 .
1 38 ILE 6 13 51 7 13.7 -0.6 .
1 39 GLU 5 12 24 8 33.3 0.8 .
1 40 SER 4 8 13 4 30.8 0.6 .
1 41 ASN 6 15 24 7 29.2 0.5 .
1 42 LYS 7 11 11 5 45.5 1.6 >sigma
1 43 GLU 5 10 15 7 46.7 1.6 >sigma
1 44 VAL 5 12 40 7 17.5 -0.3 .
1 45 LYS 7 4 36 2 5.6 -1.1 >sigma
1 46 GLY 3 21 28 8 28.6 0.4 .
1 47 ILE 6 31 63 15 23.8 0.1 .
1 48 ILE 6 25 69 7 10.1 -0.8 .
1 49 LEU 7 13 65 5 7.7 -1.0 .
1 50 SER 4 6 34 2 5.9 -1.1 >sigma
1 51 GLY 3 2 20 1 5.0 -1.1 >sigma
1 52 GLY 3 5 23 4 17.4 -0.3 .
1 53 PRO 5 7 21 5 23.8 0.1 .
1 54 ASP 4 11 28 8 28.6 0.4 .
1 55 ILE 6 11 50 6 12.0 -0.7 .
1 56 GLU 5 13 16 8 50.0 1.9 >sigma
1 57 LYS 7 10 34 6 17.6 -0.3 .
1 58 ALA 3 13 24 6 25.0 0.2 .
1 59 LYS 7 7 14 5 35.7 0.9 .
1 60 ASN 6 16 34 12 35.3 0.9 .
1 61 CYS 4 21 31 12 38.7 1.1 >sigma
1 62 ILE 6 17 21 12 57.1 2.3 >sigma
1 63 ASP 4 16 25 10 40.0 1.2 >sigma
1 64 ILE 6 18 57 11 19.3 -0.2 .
1 65 ALA 3 16 18 9 50.0 1.9 >sigma
1 66 LEU 7 11 18 6 33.3 0.8 .
1 67 ASN 6 18 24 7 29.2 0.5 .
1 68 ALA 3 14 21 5 23.8 0.1 .
1 69 LYS 7 6 22 4 18.2 -0.3 .
1 70 LEU 7 4 31 2 6.5 -1.0 >sigma
1 71 PRO 5 11 34 6 17.6 -0.3 .
1 72 ILE 6 19 56 9 16.1 -0.4 .
1 73 LEU 7 23 60 12 20.0 -0.1 .
1 74 GLY 3 10 24 3 12.5 -0.6 .
1 75 ILE 6 15 54 4 7.4 -1.0 .
1 76 CYS 4 2 20 2 10.0 -0.8 .
1 77 LEU 7 4 46 2 4.3 -1.2 >sigma
1 78 GLY 3 11 28 6 21.4 -0.0 .
1 79 HIS 6 14 39 7 17.9 -0.3 .
1 80 GLN 7 9 38 6 15.8 -0.4 .
1 81 LEU 7 17 68 6 8.8 -0.9 .
1 82 ILE 6 9 41 4 9.8 -0.8 .
1 83 ALA 3 23 29 10 34.5 0.8 .
1 84 LEU 7 19 35 9 25.7 0.2 .
1 85 ALA 3 16 26 9 34.6 0.8 .
1 86 TYR 6 13 27 9 33.3 0.8 .
1 87 GLY 3 7 10 5 50.0 1.9 >sigma
1 88 GLY 3 10 23 4 17.4 -0.3 .
1 89 GLU 5 10 35 4 11.4 -0.7 .
1 90 VAL 5 19 45 9 20.0 -0.1 .
1 91 GLY 3 11 18 8 44.4 1.5 >sigma
1 92 ARG 7 15 13 9 69.2 3.2 >sigma
1 93 ALA 3 11 18 7 38.9 1.1 >sigma
1 94 GLU 5 10 26 5 19.2 -0.2 .
1 95 ALA 3 13 12 9 75.0 3.5 >sigma
1 96 GLU 5 9 17 6 35.3 0.9 .
1 97 GLU 5 7 10 5 50.0 1.9 >sigma
1 98 TYR 6 5 8 3 37.5 1.0 >sigma
1 99 ALA 3 6 10 2 20.0 -0.1 .
1 100 LEU 7 6 7 3 42.9 1.4 >sigma
1 101 THR 4 16 29 8 27.6 0.4 .
1 102 LYS 7 21 34 7 20.6 -0.1 .
1 103 VAL 5 21 41 11 26.8 0.3 .
1 104 TYR 6 9 29 2 6.9 -1.0 >sigma
1 105 VAL 5 10 26 4 15.4 -0.4 .
1 106 ASP 4 15 13 7 53.8 2.1 >sigma
1 107 LYS 7 13 33 5 15.2 -0.5 .
1 108 GLU 5 17 37 8 21.6 -0.0 .
1 109 ASN 6 9 17 4 23.5 0.1 .
1 110 ASP 4 2 20 2 10.0 -0.8 .
1 111 LEU 7 19 71 10 14.1 -0.5 .
1 112 PHE 7 26 70 8 11.4 -0.7 .
1 113 LYS 7 19 32 7 21.9 -0.0 .
1 114 ASN 6 13 15 5 33.3 0.8 .
1 115 VAL 5 17 39 4 10.3 -0.8 .
1 116 PRO 5 6 26 4 15.4 -0.4 .
1 117 ARG 7 18 32 11 34.4 0.8 .
1 118 GLU 5 15 24 8 33.3 0.8 .
1 119 PHE 7 17 36 6 16.7 -0.4 .
1 120 ASN 6 8 13 5 38.5 1.1 >sigma
1 121 ALA 3 11 28 7 25.0 0.2 .
1 122 TRP 10 1 19 0 0.0 -1.5 >sigma
1 123 ALA 3 6 20 4 20.0 -0.1 .
1 124 SER 4 2 12 2 16.7 -0.4 .
1 125 HIS 6 9 22 1 4.5 -1.2 >sigma
1 126 LYS 7 9 17 6 35.3 0.9 .
1 127 ASP 4 15 15 9 60.0 2.5 >sigma
1 128 GLU 5 11 25 7 28.0 0.4 .
1 129 VAL 5 21 50 8 16.0 -0.4 .
1 130 LYS 7 11 34 6 17.6 -0.3 .
1 131 LYS 7 13 40 5 12.5 -0.6 .
1 132 VAL 5 13 18 6 33.3 0.8 .
1 133 PRO 5 13 35 7 20.0 -0.1 .
1 134 GLU 5 4 8 4 50.0 1.9 >sigma
1 135 GLY 3 4 11 4 36.4 1.0 .
1 136 PHE 7 19 47 8 17.0 -0.3 .
1 137 GLU 5 11 13 3 23.1 0.1 .
1 138 ILE 6 16 43 8 18.6 -0.2 .
1 139 LEU 7 22 60 13 21.7 -0.0 .
1 140 ALA 3 27 29 13 44.8 1.5 >sigma
1 141 HIS 6 11 22 5 22.7 0.0 .
1 142 SER 4 19 36 9 25.0 0.2 .
1 143 ASP 4 4 21 3 14.3 -0.5 .
1 144 ILE 6 15 30 8 26.7 0.3 .
1 145 CYS 4 8 29 5 17.2 -0.3 .
1 146 GLN 7 5 21 4 19.0 -0.2 .
1 147 VAL 5 12 45 5 11.1 -0.7 .
1 148 GLU 5 6 43 4 9.3 -0.9 .
1 149 ALA 3 22 33 15 45.5 1.6 >sigma
1 150 MET 6 19 47 10 21.3 -0.1 .
1 151 LYS 7 18 51 11 21.6 -0.0 .
1 152 HIS 6 13 35 7 20.0 -0.1 .
1 153 LYS 7 10 18 6 33.3 0.8 .
1 154 THR 4 9 21 8 38.1 1.1 >sigma
1 155 LYS 7 3 27 3 11.1 -0.7 .
1 156 PRO 5 8 23 3 13.0 -0.6 .
1 157 ILE 6 16 47 6 12.8 -0.6 .
1 158 TYR 6 23 51 15 29.4 0.5 .
1 159 GLY 3 17 26 13 50.0 1.9 >sigma
1 160 VAL 5 20 58 12 20.7 -0.1 .
1 161 GLN 7 4 28 2 7.1 -1.0 .
1 162 PHE 7 12 66 9 13.6 -0.6 .
1 163 HIS 6 0 21 0 0.0 -1.5 >sigma
1 164 PRO 5 3 53 2 3.8 -1.2 >sigma
1 165 GLU 5 1 35 0 0.0 -1.5 >sigma
1 166 VAL 5 0 28 0 0.0 -1.5 >sigma
1 167 ALA 3 0 13 0 0.0 -1.5 >sigma
1 168 HIS 6 0 14 0 0.0 -1.5 >sigma
1 169 THR 4 2 24 1 4.2 -1.2 >sigma
1 170 GLU 5 0 21 0 0.0 -1.5 >sigma
1 171 TYR 6 0 34 0 0.0 -1.5 >sigma
1 172 GLY 3 11 23 8 34.8 0.8 .
1 173 ASN 6 7 16 5 31.3 0.6 .
1 174 GLU 5 8 34 7 20.6 -0.1 .
1 175 ILE 6 19 67 12 17.9 -0.3 .
1 176 LEU 7 18 62 8 12.9 -0.6 .
1 177 LYS 7 9 42 3 7.1 -1.0 .
1 178 ASN 6 26 43 7 16.3 -0.4 .
1 179 PHE 7 22 71 11 15.5 -0.4 .
1 180 CYS 4 13 37 5 13.5 -0.6 .
1 181 LYS 7 17 36 7 19.4 -0.2 .
1 182 VAL 5 12 21 8 38.1 1.1 >sigma
1 183 CYS 4 12 32 5 15.6 -0.4 .
1 184 GLY 3 6 22 3 13.6 -0.6 .
1 185 TYR 6 10 23 3 13.0 -0.6 .
1 186 LYS 7 9 29 6 20.7 -0.1 .
1 187 PHE 7 11 14 7 50.0 1.9 >sigma
1 188 GLU 5 5 3 2 66.7 3.0 >sigma
stop_
save_