Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
555577 | 2lqu RC | 18329 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2lqu
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 10
_NOE_completeness_stats.Residue_count 168
_NOE_completeness_stats.Total_atom_count 2630
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 909
_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 27.3
_NOE_completeness_stats.Constraint_unexpanded_count 1175
_NOE_completeness_stats.Constraint_count 1175
_NOE_completeness_stats.Constraint_exp_unfiltered_count 1797
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 0
_NOE_completeness_stats.Constraint_intraresidue_count 12
_NOE_completeness_stats.Constraint_surplus_count 88
_NOE_completeness_stats.Constraint_observed_count 1075
_NOE_completeness_stats.Constraint_expected_count 1740
_NOE_completeness_stats.Constraint_matched_count 475
_NOE_completeness_stats.Constraint_unmatched_count 600
_NOE_completeness_stats.Constraint_exp_nonobs_count 1265
_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 257 794 161 20.3 -0.6 .
medium-range 375 505 122 24.2 -0.4 .
long-range 443 441 192 43.5 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 0 0 0 0 0 0 0 0 0 0 . 0 . .
shell 2.00 2.50 65 27 0 0 0 5 6 8 7 0 . 1 41.5 41.5
shell 2.50 3.00 332 162 0 0 0 12 53 70 17 4 . 6 48.8 47.6
shell 3.00 3.50 491 122 0 0 0 10 20 32 31 13 . 16 24.8 35.0
shell 3.50 4.00 852 164 0 0 0 8 26 35 34 24 . 37 19.2 27.3
shell 4.00 4.50 1217 201 0 0 0 2 20 22 36 36 . 85 16.5 22.9
shell 4.50 5.00 1952 167 0 0 0 0 4 22 50 37 . 54 8.6 17.2
shell 5.00 5.50 2558 105 0 0 0 0 1 6 20 29 . 49 4.1 12.7
shell 5.50 6.00 3112 69 0 0 0 0 0 2 11 13 . 43 2.2 9.6
shell 6.00 6.50 3133 43 0 0 0 0 0 0 1 5 . 37 1.4 7.7
shell 6.50 7.00 3422 10 0 0 0 0 0 0 1 1 . 8 0.3 6.2
shell 7.00 7.50 3558 5 0 0 0 0 0 0 0 0 . 5 0.1 5.2
shell 7.50 8.00 4016 0 0 0 0 0 0 0 0 0 . 0 0.0 4.4
shell 8.00 8.50 4361 0 0 0 0 0 0 0 0 0 . 0 0.0 3.7
shell 8.50 9.00 4579 0 0 0 0 0 0 0 0 0 . 0 0.0 3.2
sums . . 33648 1075 0 0 0 37 130 197 208 162 . 341 . .
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 SER 4 0 2 0 0.0 -1.6 >sigma
1 2 ALA 3 2 5 0 0.0 -1.6 >sigma
1 3 GLY 3 5 7 1 14.3 -0.6 .
1 4 LEU 7 13 13 3 23.1 -0.0 .
1 5 THR 4 7 9 1 11.1 -0.8 .
1 6 GLY 3 0 8 0 0.0 -1.6 >sigma
1 7 ALA 3 9 14 5 35.7 0.9 .
1 8 THR 4 20 21 6 28.6 0.4 .
1 9 LYS 7 20 23 7 30.4 0.5 .
1 10 ILE 6 19 25 11 44.0 1.4 >sigma
1 11 ARG 7 16 21 3 14.3 -0.6 .
1 12 LEU 7 34 33 7 21.2 -0.1 .
1 13 GLU 5 6 14 3 21.4 -0.1 .
1 14 ARG 7 9 22 6 27.3 0.3 .
1 15 SER 4 3 15 1 6.7 -1.1 >sigma
1 16 ALA 3 16 26 8 30.8 0.5 .
1 17 LYS 7 7 17 5 29.4 0.4 .
1 18 ASP 4 11 18 5 27.8 0.3 .
1 19 ILE 6 43 55 28 50.9 1.9 >sigma
1 20 THR 4 19 28 11 39.3 1.1 >sigma
1 21 ASP 4 8 16 5 31.3 0.6 .
1 22 GLU 5 17 23 9 39.1 1.1 >sigma
1 23 ILE 6 47 50 22 44.0 1.4 >sigma
1 24 ASP 4 4 23 1 4.3 -1.3 >sigma
1 25 ALA 3 11 14 4 28.6 0.4 .
1 26 ILE 6 33 38 18 47.4 1.7 >sigma
1 27 LYS 7 10 25 5 20.0 -0.2 .
1 28 LYS 7 2 15 2 13.3 -0.7 .
1 29 ASP 4 14 17 8 47.1 1.6 >sigma
1 30 ALA 3 18 24 11 45.8 1.6 >sigma
1 31 ALA 3 7 14 5 35.7 0.9 .
1 32 LEU 7 18 18 9 50.0 1.8 >sigma
1 33 LYS 7 6 13 1 7.7 -1.1 >sigma
1 34 GLY 3 1 8 1 12.5 -0.7 .
1 35 VAL 5 15 16 5 31.3 0.6 .
1 36 ASN 6 4 10 2 20.0 -0.2 .
1 37 PHE 7 30 30 12 40.0 1.2 >sigma
1 38 ASP 4 2 12 2 16.7 -0.4 .
1 39 ALA 3 6 10 4 40.0 1.2 >sigma
1 40 PHE 7 14 19 4 21.1 -0.1 .
1 41 LYS 7 1 8 1 12.5 -0.7 .
1 42 ASP 4 2 9 2 22.2 -0.1 .
1 43 LYS 7 1 8 1 12.5 -0.7 .
1 44 LYS 7 15 22 6 27.3 0.3 .
1 45 THR 4 0 9 0 0.0 -1.6 >sigma
1 46 GLY 3 0 7 0 0.0 -1.6 >sigma
1 47 SER 4 0 9 0 0.0 -1.6 >sigma
1 48 GLY 3 3 11 0 0.0 -1.6 >sigma
1 49 VAL 5 2 8 0 0.0 -1.6 >sigma
1 50 SER 4 2 9 0 0.0 -1.6 >sigma
1 51 GLU 5 12 18 5 27.8 0.3 .
1 52 ASN 6 3 16 2 12.5 -0.7 .
1 53 PRO 5 14 20 3 15.0 -0.6 .
1 54 PHE 7 17 32 9 28.1 0.3 .
1 55 ILE 6 37 34 14 41.2 1.2 >sigma
1 56 LEU 7 22 37 10 27.0 0.3 .
1 57 GLU 5 19 23 8 34.8 0.8 .
1 58 ALA 3 21 26 13 50.0 1.8 >sigma
1 59 LYS 7 23 37 9 24.3 0.1 .
1 60 VAL 5 19 34 7 20.6 -0.2 .
1 61 ARG 7 2 21 1 4.8 -1.3 >sigma
1 62 ALA 3 22 25 10 40.0 1.2 >sigma
1 63 THR 4 18 29 10 34.5 0.8 .
1 64 THR 4 11 18 4 22.2 -0.1 .
1 65 VAL 5 39 35 20 57.1 2.3 >sigma
1 66 ALA 3 28 29 14 48.3 1.7 >sigma
1 67 GLU 5 5 27 3 11.1 -0.8 .
1 68 LYS 7 10 24 4 16.7 -0.4 .
1 69 PHE 7 22 52 11 21.2 -0.1 .
1 70 VAL 5 44 52 21 40.4 1.2 >sigma
1 71 ILE 6 24 34 12 35.3 0.8 .
1 72 ALA 3 26 19 10 52.6 2.0 >sigma
1 73 ILE 6 45 45 20 44.4 1.5 >sigma
1 74 GLU 5 15 28 9 32.1 0.6 .
1 75 GLU 5 6 17 3 17.6 -0.4 .
1 76 GLU 5 15 23 2 8.7 -1.0 .
1 77 ALA 3 28 28 13 46.4 1.6 >sigma
1 78 THR 4 17 16 5 31.3 0.6 .
1 79 LYS 7 9 15 2 13.3 -0.7 .
1 80 LEU 7 27 22 4 18.2 -0.3 .
1 81 LYS 7 19 15 4 26.7 0.2 .
1 82 GLU 5 9 12 4 33.3 0.7 .
1 83 THR 4 7 10 4 40.0 1.2 >sigma
1 84 GLY 3 11 9 2 22.2 -0.1 .
1 85 SER 4 0 13 0 0.0 -1.6 >sigma
1 86 SER 4 4 13 1 7.7 -1.1 >sigma
1 87 GLY 3 1 12 1 8.3 -1.0 >sigma
1 88 GLU 5 3 14 3 21.4 -0.1 .
1 89 PHE 7 22 41 8 19.5 -0.2 .
1 90 SER 4 3 14 2 14.3 -0.6 .
1 91 ALA 3 12 14 7 50.0 1.8 >sigma
1 92 MET 6 25 30 8 26.7 0.2 .
1 93 TYR 6 20 24 6 25.0 0.1 .
1 94 ASP 4 11 17 7 41.2 1.2 >sigma
1 95 LEU 7 22 30 7 23.3 0.0 .
1 96 MET 6 17 38 7 18.4 -0.3 .
1 97 PHE 7 15 21 6 28.6 0.4 .
1 98 GLU 5 11 18 6 33.3 0.7 .
1 99 VAL 5 22 32 10 31.3 0.6 .
1 100 SER 4 2 23 2 8.7 -1.0 .
1 101 LYS 7 8 19 1 5.3 -1.2 >sigma
1 102 PRO 5 8 30 6 20.0 -0.2 .
1 103 LEU 7 29 37 10 27.0 0.3 .
1 104 GLN 7 4 15 3 20.0 -0.2 .
1 105 LYS 7 3 12 2 16.7 -0.4 .
1 106 LEU 7 29 34 15 44.1 1.4 >sigma
1 107 GLY 3 3 11 2 18.2 -0.3 .
1 108 ILE 6 38 39 18 46.2 1.6 >sigma
1 109 GLN 7 7 12 3 25.0 0.1 .
1 110 GLU 5 13 15 3 20.0 -0.2 .
1 111 MET 6 26 33 13 39.4 1.1 >sigma
1 112 THR 4 8 19 4 21.1 -0.1 .
1 113 LYS 7 5 17 1 5.9 -1.2 >sigma
1 114 THR 4 17 23 8 34.8 0.8 .
1 115 VAL 5 18 32 9 28.1 0.3 .
1 116 SER 4 4 18 2 11.1 -0.8 .
1 117 ASP 4 10 15 6 40.0 1.2 >sigma
1 118 ALA 3 15 24 8 33.3 0.7 .
1 119 ALA 3 12 20 6 30.0 0.5 .
1 120 GLU 5 9 15 4 26.7 0.2 .
1 121 GLU 5 5 13 3 23.1 -0.0 .
1 122 ASN 6 2 7 1 14.3 -0.6 .
1 123 PRO 5 1 11 0 0.0 -1.6 >sigma
1 124 PRO 5 10 25 6 24.0 0.1 .
1 125 THR 4 4 6 1 16.7 -0.4 .
1 126 THR 4 4 18 1 5.6 -1.2 >sigma
1 127 ALA 3 25 27 8 29.6 0.4 .
1 128 GLN 7 8 20 5 25.0 0.1 .
1 129 GLY 3 5 19 2 10.5 -0.9 .
1 130 VAL 5 47 39 16 41.0 1.2 >sigma
1 131 LEU 7 25 30 12 40.0 1.2 >sigma
1 132 GLU 5 8 19 1 5.3 -1.2 >sigma
1 133 ILE 6 39 45 15 33.3 0.7 .
1 134 ALA 3 28 31 17 54.8 2.2 >sigma
1 135 LYS 7 6 17 5 29.4 0.4 .
1 136 LYS 7 8 26 4 15.4 -0.5 .
1 137 MET 6 37 45 16 35.6 0.9 .
1 138 ARG 7 20 35 11 31.4 0.6 .
1 139 GLU 5 9 20 5 25.0 0.1 .
1 140 LYS 7 19 33 13 39.4 1.1 >sigma
1 141 LEU 7 19 43 12 27.9 0.3 .
1 142 GLN 7 6 16 2 12.5 -0.7 .
1 143 ARG 7 12 19 6 31.6 0.6 .
1 144 VAL 5 26 35 14 40.0 1.2 >sigma
1 145 HIS 6 11 26 5 19.2 -0.3 .
1 146 THR 4 12 19 7 36.8 0.9 .
1 147 LYS 7 4 17 3 17.6 -0.4 .
1 148 ASN 6 3 21 2 9.5 -0.9 .
1 149 TYR 6 16 27 8 29.6 0.4 .
1 150 CYS 4 5 20 3 15.0 -0.6 .
1 151 THR 4 4 16 2 12.5 -0.7 .
1 152 LEU 7 24 19 2 10.5 -0.9 .
1 153 LYS 7 9 23 2 8.7 -1.0 .
1 154 LYS 7 10 18 4 22.2 -0.1 .
1 155 LYS 7 7 13 2 15.4 -0.5 .
1 156 GLU 5 1 12 1 8.3 -1.0 >sigma
1 157 ASN 6 2 11 1 9.1 -1.0 .
1 158 SER 4 3 8 0 0.0 -1.6 >sigma
1 159 THR 4 0 8 0 0.0 -1.6 >sigma
1 160 PHE 7 3 9 0 0.0 -1.6 >sigma
1 161 THR 4 0 9 0 0.0 -1.6 >sigma
1 162 ASP 4 2 9 0 0.0 -1.6 >sigma
1 163 GLU 5 1 9 0 0.0 -1.6 >sigma
1 164 LYS 7 0 9 0 0.0 -1.6 >sigma
1 165 CYS 4 0 9 0 0.0 -1.6 >sigma
1 166 LYS 7 2 9 1 11.1 -0.8 .
1 167 ASN 6 2 9 2 22.2 -0.1 .
1 168 ASN 6 2 4 1 25.0 0.1 .
stop_
save_