Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
525848 | 2lcq RC | 17595 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2lcq
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 20
_NOE_completeness_stats.Residue_count 166
_NOE_completeness_stats.Total_atom_count 2600
_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 56.3
_NOE_completeness_stats.Constraint_unexpanded_count 3366
_NOE_completeness_stats.Constraint_count 3366
_NOE_completeness_stats.Constraint_exp_unfiltered_count 2485
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 98
_NOE_completeness_stats.Constraint_intraresidue_count 522
_NOE_completeness_stats.Constraint_surplus_count 124
_NOE_completeness_stats.Constraint_observed_count 2622
_NOE_completeness_stats.Constraint_expected_count 2382
_NOE_completeness_stats.Constraint_matched_count 1340
_NOE_completeness_stats.Constraint_unmatched_count 1282
_NOE_completeness_stats.Constraint_exp_nonobs_count 1042
_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 866 764 433 56.7 0.5 .
medium-range 587 507 276 54.4 -1.0 >sigma
long-range 1169 1111 631 56.8 0.6 .
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 8 7 0 0 3 1 2 1 0 0 . 0 87.5 87.5
shell 2.00 2.50 280 236 0 14 63 66 49 29 13 2 . 0 84.3 84.4
shell 2.50 3.00 449 315 0 1 35 107 99 42 21 10 . 0 70.2 75.7
shell 3.00 3.50 592 323 0 0 20 71 98 78 40 16 . 0 54.6 66.3
shell 3.50 4.00 1053 459 0 0 2 49 141 115 99 53 . 0 43.6 56.3
shell 4.00 4.50 1530 588 0 0 0 4 96 212 183 93 . 0 38.4 49.3
shell 4.50 5.00 2137 429 0 0 0 0 4 121 192 112 . 0 20.1 39.0
shell 5.00 5.50 2570 229 0 0 0 0 0 6 108 115 . 0 8.9 30.0
shell 5.50 6.00 2887 32 0 0 0 0 0 1 5 26 . 0 1.1 22.8
shell 6.00 6.50 3352 4 0 0 0 0 0 0 4 0 . 0 0.1 17.6
shell 6.50 7.00 3540 0 0 0 0 0 0 0 0 0 . 0 0.0 14.3
shell 7.00 7.50 3889 0 0 0 0 0 0 0 0 0 . 0 0.0 11.8
shell 7.50 8.00 4260 0 0 0 0 0 0 0 0 0 . 0 0.0 9.9
shell 8.00 8.50 4559 0 0 0 0 0 0 0 0 0 . 0 0.0 8.4
shell 8.50 9.00 4760 0 0 0 0 0 0 0 0 0 . 0 0.0 7.3
sums . . 35866 2622 0 15 123 298 489 605 665 427 . 0 . .
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 5 MET 6 0 5 0 0.0 -3.0 >sigma
1 6 LEU 7 0 9 0 0.0 -3.0 >sigma
1 7 ARG 7 0 9 0 0.0 -3.0 >sigma
1 8 ASN 6 0 9 0 0.0 -3.0 >sigma
1 9 LEU 7 0 9 0 0.0 -3.0 >sigma
1 10 LYS 7 7 31 5 16.1 -2.1 >sigma
1 11 LYS 7 7 16 6 37.5 -0.9 .
1 12 THR 4 35 22 17 77.3 1.3 >sigma
1 13 LEU 7 52 59 30 50.8 -0.1 .
1 14 VAL 5 74 64 44 68.8 0.9 .
1 15 LEU 7 67 65 32 49.2 -0.2 .
1 16 ASP 4 36 32 22 68.8 0.9 .
1 17 SER 4 27 26 15 57.7 0.2 .
1 18 SER 4 24 19 10 52.6 -0.0 .
1 19 VAL 5 69 55 36 65.5 0.7 .
1 20 PHE 7 93 70 48 68.6 0.9 .
1 21 ILE 6 41 31 20 64.5 0.6 .
1 22 GLN 7 41 36 22 61.1 0.4 .
1 23 GLY 3 19 14 7 50.0 -0.2 .
1 24 ILE 6 53 43 24 55.8 0.1 .
1 25 ASP 4 25 11 9 81.8 1.6 >sigma
1 26 ILE 6 49 46 24 52.2 -0.1 .
1 27 GLU 5 20 24 13 54.2 0.1 .
1 28 GLY 3 24 21 13 61.9 0.5 .
1 29 TYR 6 88 49 41 83.7 1.7 >sigma
1 30 THR 4 41 39 23 59.0 0.3 .
1 31 THR 4 55 35 20 57.1 0.2 .
1 32 PRO 5 39 35 26 74.3 1.2 >sigma
1 33 SER 4 21 20 8 40.0 -0.7 .
1 34 VAL 5 30 40 14 35.0 -1.0 >sigma
1 35 VAL 5 33 40 19 47.5 -0.3 .
1 36 GLU 5 11 14 6 42.9 -0.6 .
1 37 GLU 5 13 14 8 57.1 0.2 .
1 38 ILE 6 66 52 35 67.3 0.8 .
1 39 LYS 7 15 12 6 50.0 -0.2 .
1 40 ASP 4 21 15 11 73.3 1.1 >sigma
1 41 ARG 7 12 18 5 27.8 -1.4 >sigma
1 42 GLU 5 19 13 9 69.2 0.9 .
1 43 SER 4 28 27 17 63.0 0.5 .
1 44 LYS 7 24 33 16 48.5 -0.3 .
1 45 ILE 6 31 27 15 55.6 0.1 .
1 46 PHE 7 61 47 30 63.8 0.6 .
1 47 LEU 7 80 65 46 70.8 1.0 .
1 48 GLU 5 37 26 20 76.9 1.3 >sigma
1 49 SER 4 18 17 9 52.9 -0.0 .
1 50 LEU 7 54 58 31 53.4 0.0 .
1 51 ILE 6 51 42 26 61.9 0.5 .
1 52 SER 4 20 14 9 64.3 0.6 .
1 53 ALA 3 31 17 13 76.5 1.3 >sigma
1 54 GLY 3 18 10 7 70.0 0.9 .
1 55 LYS 7 43 41 24 58.5 0.3 .
1 56 VAL 5 58 54 29 53.7 0.0 .
1 57 LYS 7 42 23 17 73.9 1.1 >sigma
1 58 ILE 6 49 34 21 61.8 0.5 .
1 59 ALA 3 39 24 18 75.0 1.2 >sigma
1 60 GLU 5 31 23 15 65.2 0.7 .
1 61 PRO 5 44 50 28 56.0 0.2 .
1 62 SER 4 15 16 5 31.3 -1.2 >sigma
1 63 LYS 7 14 17 8 47.1 -0.3 .
1 64 GLU 5 11 19 8 42.1 -0.6 .
1 65 SER 4 27 32 11 34.4 -1.1 >sigma
1 66 ILE 6 55 45 26 57.8 0.3 .
1 67 ASP 4 30 20 13 65.0 0.7 .
1 68 ARG 7 44 33 17 51.5 -0.1 .
1 69 ILE 6 85 71 41 57.7 0.2 .
1 70 ILE 6 45 42 25 59.5 0.3 .
1 71 GLN 7 38 23 16 69.6 0.9 .
1 72 VAL 5 44 35 21 60.0 0.4 .
1 73 ALA 3 28 30 15 50.0 -0.2 .
1 74 LYS 7 27 39 19 48.7 -0.3 .
1 75 GLU 5 16 19 8 42.1 -0.6 .
1 76 THR 4 22 19 10 52.6 -0.0 .
1 77 GLY 3 11 8 4 50.0 -0.2 .
1 78 GLU 5 14 23 5 21.7 -1.8 >sigma
1 79 VAL 5 34 37 19 51.4 -0.1 .
1 80 ASN 6 20 21 8 38.1 -0.8 .
1 81 GLU 5 15 25 11 44.0 -0.5 .
1 82 LEU 7 33 45 17 37.8 -0.9 .
1 83 SER 4 11 17 9 52.9 -0.0 .
1 84 LYS 7 24 24 14 58.3 0.3 .
1 85 ALA 3 25 31 16 51.6 -0.1 .
1 86 ASP 4 27 29 15 51.7 -0.1 .
1 87 ILE 6 37 52 23 44.2 -0.5 .
1 88 GLU 5 41 41 26 63.4 0.6 .
1 89 VAL 5 54 52 27 51.9 -0.1 .
1 90 LEU 7 66 62 34 54.8 0.1 .
1 91 ALA 3 57 35 29 82.9 1.6 >sigma
1 92 LEU 7 61 63 31 49.2 -0.2 .
1 93 ALA 3 48 37 26 70.3 0.9 .
1 94 TYR 6 70 53 31 58.5 0.3 .
1 95 GLU 5 27 21 10 47.6 -0.3 .
1 96 LEU 7 51 38 21 55.3 0.1 .
1 97 LYS 7 20 11 7 63.6 0.6 .
1 98 GLY 3 33 20 16 80.0 1.5 >sigma
1 99 GLU 5 38 35 20 57.1 0.2 .
1 100 ILE 6 69 70 43 61.4 0.5 .
1 101 PHE 7 80 64 39 60.9 0.4 .
1 102 SER 4 36 26 16 61.5 0.5 .
1 103 ASP 4 15 21 7 33.3 -1.1 >sigma
1 104 ASP 4 18 22 9 40.9 -0.7 .
1 105 TYR 6 17 12 8 66.7 0.7 .
1 106 ASN 6 27 43 14 32.6 -1.2 >sigma
1 107 VAL 5 36 52 19 36.5 -0.9 .
1 108 GLN 7 34 32 15 46.9 -0.4 .
1 109 ASN 6 24 20 10 50.0 -0.2 .
1 110 ILE 6 45 60 28 46.7 -0.4 .
1 111 ALA 3 50 38 29 76.3 1.3 >sigma
1 112 SER 4 25 18 11 61.1 0.4 .
1 113 LEU 7 30 43 17 39.5 -0.8 .
1 114 LEU 7 61 58 31 53.4 0.0 .
1 115 GLY 3 11 10 5 50.0 -0.2 .
1 116 LEU 7 42 48 24 50.0 -0.2 .
1 117 ARG 7 23 15 11 73.3 1.1 >sigma
1 118 PHE 7 75 48 35 72.9 1.1 >sigma
1 119 ARG 7 33 27 17 63.0 0.5 .
1 120 THR 4 13 16 5 31.3 -1.2 >sigma
1 121 LEU 7 24 32 10 31.3 -1.2 >sigma
1 122 LYS 7 2 9 2 22.2 -1.7 >sigma
1 123 ARG 7 0 8 0 0.0 -3.0 >sigma
1 124 GLY 3 3 8 1 12.5 -2.3 >sigma
1 125 ILE 6 17 21 9 42.9 -0.6 .
1 126 LYS 7 8 11 6 54.5 0.1 .
1 127 LYS 7 5 9 3 33.3 -1.1 >sigma
1 128 VAL 5 11 16 8 50.0 -0.2 .
1 129 ILE 6 15 11 8 72.7 1.1 >sigma
1 130 LYS 7 9 22 7 31.8 -1.2 >sigma
1 131 TRP 10 55 58 33 56.9 0.2 .
1 132 ARG 7 16 16 7 43.8 -0.5 .
1 133 TYR 6 85 52 45 86.5 1.9 >sigma
1 134 VAL 5 63 45 27 60.0 0.4 .
1 135 CYS 4 50 34 25 73.5 1.1 >sigma
1 136 ILE 6 31 28 15 53.6 0.0 .
1 137 GLY 3 13 10 3 30.0 -1.3 >sigma
1 138 CYS 4 9 9 4 44.4 -0.5 .
1 139 GLY 3 9 13 4 30.8 -1.3 >sigma
1 140 ARG 7 36 28 21 75.0 1.2 >sigma
1 141 LYS 7 49 26 18 69.2 0.9 .
1 142 PHE 7 87 57 45 78.9 1.4 >sigma
1 143 SER 4 15 17 7 41.2 -0.7 .
1 144 THR 4 23 12 9 75.0 1.2 >sigma
1 145 LEU 7 36 25 19 76.0 1.3 >sigma
1 146 PRO 5 40 37 26 70.3 0.9 .
1 147 PRO 5 6 8 3 37.5 -0.9 .
1 148 GLY 3 7 8 3 37.5 -0.9 .
1 149 GLY 3 19 24 13 54.2 0.1 .
1 150 VAL 5 41 30 18 60.0 0.4 .
1 151 CYS 4 46 30 23 76.7 1.3 >sigma
1 152 PRO 5 20 20 12 60.0 0.4 .
1 153 ASP 4 19 20 10 50.0 -0.2 .
1 154 CYS 4 15 11 6 54.5 0.1 .
1 155 GLY 3 22 12 8 66.7 0.7 .
1 156 SER 4 20 16 11 68.8 0.9 .
1 157 LYS 7 27 25 16 64.0 0.6 .
1 158 VAL 5 73 51 39 76.5 1.3 >sigma
1 159 LYS 7 33 31 20 64.5 0.6 .
1 160 LEU 7 34 26 16 61.5 0.5 .
1 161 ILE 6 50 45 25 55.6 0.1 .
1 162 PRO 5 10 9 6 66.7 0.7 .
1 163 ARG 7 3 7 2 28.6 -1.4 >sigma
1 164 LYS 7 13 31 8 25.8 -1.5 >sigma
1 165 ARG 7 7 9 5 55.6 0.1 .
stop_
save_