Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
498536 | 2l4o RC | 17246 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2l4o
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 20
_NOE_completeness_stats.Residue_count 181
_NOE_completeness_stats.Total_atom_count 2601
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 889
_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 54.8
_NOE_completeness_stats.Constraint_unexpanded_count 2878
_NOE_completeness_stats.Constraint_count 2878
_NOE_completeness_stats.Constraint_exp_unfiltered_count 2326
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 61
_NOE_completeness_stats.Constraint_intraresidue_count 395
_NOE_completeness_stats.Constraint_surplus_count 106
_NOE_completeness_stats.Constraint_observed_count 2316
_NOE_completeness_stats.Constraint_expected_count 2239
_NOE_completeness_stats.Constraint_matched_count 1226
_NOE_completeness_stats.Constraint_unmatched_count 1090
_NOE_completeness_stats.Constraint_exp_nonobs_count 1013
_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 760 668 411 61.5 0.9 .
medium-range 425 373 211 56.6 0.1 .
long-range 1131 1198 604 50.4 -0.9 .
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 10 8 0 0 0 0 3 3 0 1 . 1 80.0 80.0
shell 2.00 2.50 324 248 0 0 10 68 58 45 29 22 . 16 76.5 76.6
shell 2.50 3.00 435 281 0 0 2 8 46 79 63 44 . 39 64.6 69.8
shell 3.00 3.50 576 309 0 0 0 5 27 65 91 59 . 62 53.6 62.9
shell 3.50 4.00 894 380 0 0 0 0 16 51 119 92 . 102 42.5 54.8
shell 4.00 4.50 1538 474 0 0 0 0 0 25 97 139 . 213 30.8 45.0
shell 4.50 5.00 2051 383 0 0 0 0 0 1 63 76 . 243 18.7 35.7
shell 5.00 5.50 2455 178 0 0 0 0 0 0 1 33 . 144 7.3 27.3
shell 5.50 6.00 2674 47 0 0 0 0 0 0 0 1 . 46 1.8 21.1
shell 6.00 6.50 3179 7 0 0 0 0 0 0 0 0 . 7 0.2 16.4
shell 6.50 7.00 3438 1 0 0 0 0 0 0 0 0 . 1 0.0 13.2
shell 7.00 7.50 3834 0 0 0 0 0 0 0 0 0 . 0 0.0 10.8
shell 7.50 8.00 4083 0 0 0 0 0 0 0 0 0 . 0 0.0 9.1
shell 8.00 8.50 4456 0 0 0 0 0 0 0 0 0 . 0 0.0 7.7
shell 8.50 9.00 4738 0 0 0 0 0 0 0 0 0 . 0 0.0 6.7
sums . . 34685 2316 0 0 12 81 150 269 463 467 . 874 . .
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 4 0 0.0 -2.6 >sigma
1 2 GLU 5 0 8 0 0.0 -2.6 >sigma
1 3 THR 4 0 8 0 0.0 -2.6 >sigma
1 4 ALA 3 0 7 0 0.0 -2.6 >sigma
1 5 SER 4 0 7 0 0.0 -2.6 >sigma
1 6 ALA 3 0 8 0 0.0 -2.6 >sigma
1 7 ALA 3 4 8 2 25.0 -1.4 >sigma
1 8 THR 4 5 8 4 50.0 -0.1 .
1 9 VAL 5 11 10 7 70.0 0.9 .
1 10 PHE 7 19 17 11 64.7 0.6 .
1 11 ALA 3 11 9 5 55.6 0.2 .
1 12 ALA 3 4 9 4 44.4 -0.4 .
1 13 GLY 3 9 8 6 75.0 1.1 >sigma
1 14 THR 4 20 26 12 46.2 -0.3 .
1 15 THR 4 14 14 8 57.1 0.2 .
1 16 THR 4 13 20 8 40.0 -0.6 .
1 17 THR 4 19 14 11 78.6 1.3 >sigma
1 18 SER 4 23 18 11 61.1 0.4 .
1 19 VAL 5 40 41 25 61.0 0.4 .
1 20 THR 4 41 29 22 75.9 1.2 >sigma
1 21 VAL 5 64 48 32 66.7 0.7 .
1 22 HIS 6 47 33 27 81.8 1.5 >sigma
1 23 LYS 7 36 53 19 35.8 -0.8 .
1 24 LEU 7 32 50 20 40.0 -0.6 .
1 25 LEU 7 38 50 20 40.0 -0.6 .
1 26 ALA 3 34 31 24 77.4 1.2 >sigma
1 27 THR 4 18 23 12 52.2 -0.0 .
1 28 ASP 4 8 8 2 25.0 -1.4 >sigma
1 29 GLY 3 5 10 4 40.0 -0.6 .
1 30 ASP 4 28 34 16 47.1 -0.3 .
1 31 MET 6 32 43 19 44.2 -0.4 .
1 32 ASP 4 15 13 8 61.5 0.5 .
1 33 LYS 7 30 30 14 46.7 -0.3 .
1 34 ILE 6 55 64 35 54.7 0.1 .
1 35 ALA 3 24 24 15 62.5 0.5 .
1 36 ASN 6 26 17 12 70.6 0.9 .
1 37 GLU 5 17 21 10 47.6 -0.2 .
1 38 LEU 7 41 47 21 44.7 -0.4 .
1 39 GLU 5 15 16 7 43.8 -0.4 .
1 40 THR 4 20 13 7 53.8 0.1 .
1 41 GLY 3 12 12 5 41.7 -0.5 .
1 42 ASN 6 6 11 2 18.2 -1.7 >sigma
1 43 TYR 6 38 37 19 51.4 -0.0 .
1 44 ALA 3 10 7 5 71.4 1.0 .
1 45 GLY 3 14 18 8 44.4 -0.4 .
1 46 ASN 6 9 26 4 15.4 -1.8 >sigma
1 47 LYS 7 25 18 13 72.2 1.0 .
1 48 VAL 5 51 40 27 67.5 0.8 .
1 49 GLY 3 13 10 7 70.0 0.9 .
1 50 VAL 5 20 9 6 66.7 0.7 .
1 51 LEU 7 27 31 17 54.8 0.1 .
1 52 PRO 5 31 32 17 53.1 0.0 .
1 53 ALA 3 10 7 6 85.7 1.7 >sigma
1 54 ASN 6 22 31 11 35.5 -0.8 .
1 55 ALA 3 29 31 17 54.8 0.1 .
1 56 LYS 7 34 43 21 48.8 -0.2 .
1 57 GLU 5 26 20 16 80.0 1.4 >sigma
1 58 ILE 6 40 48 25 52.1 -0.0 .
1 59 ALA 3 21 16 12 75.0 1.1 >sigma
1 60 GLY 3 19 15 8 53.3 0.1 .
1 61 VAL 5 39 38 18 47.4 -0.2 .
1 62 MET 6 41 54 27 50.0 -0.1 .
1 63 PHE 7 80 53 31 58.5 0.3 .
1 64 VAL 5 59 53 30 56.6 0.2 .
1 65 TRP 10 122 66 53 80.3 1.4 >sigma
1 66 THR 4 55 35 26 74.3 1.1 >sigma
1 67 ASN 6 33 36 18 50.0 -0.1 .
1 68 THR 4 18 24 14 58.3 0.3 .
1 69 ASN 6 19 13 9 69.2 0.8 .
1 70 ASN 6 39 28 14 50.0 -0.1 .
1 71 GLU 5 52 29 21 72.4 1.0 .
1 72 ILE 6 55 66 28 42.4 -0.5 .
1 73 ILE 6 66 59 36 61.0 0.4 .
1 74 ASP 4 35 29 18 62.1 0.5 .
1 75 GLU 5 23 26 14 53.8 0.1 .
1 76 ASN 6 24 19 12 63.2 0.5 .
1 77 GLY 3 20 19 9 47.4 -0.2 .
1 78 GLN 7 22 17 8 47.1 -0.3 .
1 79 THR 4 24 19 12 63.2 0.5 .
1 80 LEU 7 44 58 26 44.8 -0.4 .
1 81 GLY 3 12 7 4 57.1 0.2 .
1 82 VAL 5 37 40 18 45.0 -0.4 .
1 83 ASN 6 55 27 19 70.4 0.9 .
1 84 ILE 6 88 55 45 81.8 1.5 >sigma
1 85 ASP 4 35 22 17 77.3 1.2 >sigma
1 86 PRO 5 26 26 10 38.5 -0.7 .
1 87 GLN 7 24 23 11 47.8 -0.2 .
1 88 THR 4 31 20 16 80.0 1.4 >sigma
1 89 PHE 7 62 48 32 66.7 0.7 .
1 90 LYS 7 32 23 19 82.6 1.5 >sigma
1 91 LEU 7 47 47 28 59.6 0.4 .
1 92 SER 4 20 15 8 53.3 0.1 .
1 93 GLY 3 17 12 7 58.3 0.3 .
1 94 ALA 3 11 6 4 66.7 0.7 .
1 95 MET 6 20 24 12 50.0 -0.1 .
1 96 PRO 5 26 47 20 42.6 -0.5 .
1 97 ALA 3 10 11 5 45.5 -0.3 .
1 98 THR 4 10 11 4 36.4 -0.8 .
1 99 ALA 3 31 34 19 55.9 0.2 .
1 100 MET 6 60 43 31 72.1 1.0 .
1 101 LYS 7 48 41 19 46.3 -0.3 .
1 102 LYS 7 42 33 18 54.5 0.1 .
1 103 LEU 7 36 43 21 48.8 -0.2 .
1 104 THR 4 59 38 30 78.9 1.3 >sigma
1 105 GLU 5 33 21 16 76.2 1.2 >sigma
1 106 ALA 3 18 15 11 73.3 1.0 >sigma
1 107 GLU 5 17 8 6 75.0 1.1 >sigma
1 108 GLY 3 27 19 13 68.4 0.8 .
1 109 ALA 3 39 35 22 62.9 0.5 .
1 110 LYS 7 18 24 11 45.8 -0.3 .
1 111 PHE 7 58 55 29 52.7 0.0 .
1 112 ASN 6 27 22 16 72.7 1.0 >sigma
1 113 THR 4 45 33 23 69.7 0.9 .
1 114 ALA 3 25 21 15 71.4 1.0 .
1 115 ASN 6 20 28 13 46.4 -0.3 .
1 116 LEU 7 67 47 31 66.0 0.7 .
1 117 PRO 5 15 16 10 62.5 0.5 .
1 118 ALA 3 15 10 8 80.0 1.4 >sigma
1 119 ALA 3 16 14 8 57.1 0.2 .
1 120 LYS 7 22 20 14 70.0 0.9 .
1 121 TYR 6 57 51 31 60.8 0.4 .
1 122 LYS 7 59 49 34 69.4 0.8 .
1 123 ILE 6 77 50 34 68.0 0.8 .
1 124 TYR 6 94 58 45 77.6 1.3 >sigma
1 125 GLU 5 17 29 13 44.8 -0.4 .
1 126 ILE 6 31 47 21 44.7 -0.4 .
1 127 HIS 6 3 7 0 0.0 -2.6 >sigma
1 128 SER 4 5 9 3 33.3 -0.9 .
1 129 LEU 7 9 30 7 23.3 -1.4 >sigma
1 130 SER 4 0 8 0 0.0 -2.6 >sigma
1 131 THR 4 0 10 0 0.0 -2.6 >sigma
1 132 TYR 6 22 24 12 50.0 -0.1 .
1 133 VAL 5 10 18 3 16.7 -1.8 >sigma
1 134 GLY 3 13 21 7 33.3 -0.9 .
1 135 GLU 5 6 14 3 21.4 -1.5 >sigma
1 136 ASP 4 15 16 4 25.0 -1.4 >sigma
1 137 GLY 3 7 6 1 16.7 -1.8 >sigma
1 138 ALA 3 20 15 8 53.3 0.1 .
1 139 THR 4 4 6 3 50.0 -0.1 .
1 140 LEU 7 23 40 18 45.0 -0.4 .
1 141 THR 4 5 13 4 30.8 -1.1 >sigma
1 142 GLY 3 0 7 0 0.0 -2.6 >sigma
1 143 SER 4 10 15 4 26.7 -1.3 >sigma
1 144 LYS 7 18 17 7 41.2 -0.6 .
1 145 ALA 3 11 20 8 40.0 -0.6 .
1 146 VAL 5 28 22 15 68.2 0.8 .
1 147 PRO 5 27 33 19 57.6 0.3 .
1 148 ILE 6 30 38 21 55.3 0.1 .
1 149 GLU 5 23 15 12 80.0 1.4 >sigma
1 150 ILE 6 43 38 25 65.8 0.7 .
1 151 GLU 5 25 21 13 61.9 0.5 .
1 152 LEU 7 23 46 16 34.8 -0.9 .
1 153 PRO 5 13 33 7 21.2 -1.5 >sigma
1 154 LEU 7 9 10 4 40.0 -0.6 .
1 155 ASN 6 20 19 10 52.6 0.0 .
1 156 ASP 4 8 6 3 50.0 -0.1 .
1 157 VAL 5 39 37 22 59.5 0.4 .
1 158 VAL 5 16 11 9 81.8 1.5 >sigma
1 159 ASP 4 19 14 10 71.4 1.0 .
1 160 ALA 3 26 26 15 57.7 0.3 .
1 161 HIS 6 42 30 23 76.7 1.2 >sigma
1 162 VAL 5 49 45 23 51.1 -0.1 .
1 163 TYR 6 61 40 29 72.5 1.0 >sigma
1 164 PRO 5 30 39 22 56.4 0.2 .
1 165 LYS 7 19 37 13 35.1 -0.9 .
1 166 ASN 6 16 31 12 38.7 -0.7 .
1 167 THR 4 21 21 9 42.9 -0.5 .
1 168 GLU 5 12 11 7 63.6 0.6 .
1 169 ALA 3 9 7 5 71.4 1.0 .
1 170 LYS 7 11 8 6 75.0 1.1 >sigma
1 171 PRO 5 17 23 12 52.2 -0.0 .
1 172 LYS 7 8 9 5 55.6 0.2 .
1 173 ILE 6 12 16 10 62.5 0.5 .
1 174 LEU 7 11 20 10 50.0 -0.1 .
1 175 GLU 5 3 4 2 50.0 -0.1 .
stop_
save_