Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
541509 | 2llx RC | 18092 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2llx
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 20
_NOE_completeness_stats.Residue_count 150
_NOE_completeness_stats.Total_atom_count 2249
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 785
_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 39.7
_NOE_completeness_stats.Constraint_unexpanded_count 2190
_NOE_completeness_stats.Constraint_count 2194
_NOE_completeness_stats.Constraint_exp_unfiltered_count 2259
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 38
_NOE_completeness_stats.Constraint_intraresidue_count 500
_NOE_completeness_stats.Constraint_surplus_count 34
_NOE_completeness_stats.Constraint_observed_count 1622
_NOE_completeness_stats.Constraint_expected_count 2235
_NOE_completeness_stats.Constraint_matched_count 888
_NOE_completeness_stats.Constraint_unmatched_count 734
_NOE_completeness_stats.Constraint_exp_nonobs_count 1347
_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 617 694 407 58.6 1.0 >sigma
medium-range 472 568 198 34.9 -0.3 .
long-range 533 973 283 29.1 -0.7 .
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 46 25 0 2 0 20 0 3 0 0 . 0 54.3 54.3
shell 2.00 2.50 261 160 0 10 0 103 0 42 0 3 . 2 61.3 60.3
shell 2.50 3.00 384 193 0 1 0 82 0 102 0 8 . 0 50.3 54.7
shell 3.00 3.50 612 248 0 0 0 89 0 138 0 20 . 1 40.5 48.0
shell 3.50 4.00 932 262 0 0 0 14 0 212 0 33 . 3 28.1 39.7
shell 4.00 4.50 1476 316 0 0 0 0 0 219 0 85 . 12 21.4 32.4
shell 4.50 5.00 2008 201 0 0 0 0 0 28 0 150 . 23 10.0 24.6
shell 5.00 5.50 2314 140 0 0 0 0 0 0 0 122 . 18 6.1 19.2
shell 5.50 6.00 2652 63 0 0 0 0 0 0 0 23 . 40 2.4 15.0
shell 6.00 6.50 2979 10 0 0 0 0 0 0 0 1 . 9 0.3 11.8
shell 6.50 7.00 3413 2 0 0 0 0 0 1 0 1 . 0 0.1 9.5
shell 7.00 7.50 3467 1 0 0 0 0 0 1 0 0 . 0 0.0 7.9
shell 7.50 8.00 3878 1 0 0 0 0 0 1 0 0 . 0 0.0 6.6
shell 8.00 8.50 4137 0 0 0 0 0 0 0 0 0 . 0 0.0 5.7
shell 8.50 9.00 4269 0 0 0 0 0 0 0 0 0 . 0 0.0 4.9
sums . . 32828 1622 0 13 0 308 0 747 0 446 . 108 . .
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 3 4 3 75.0 2.0 >sigma
1 2 ALA 3 4 8 4 50.0 0.4 .
1 3 ASP 4 2 6 2 33.3 -0.7 .
1 4 ASP 4 4 10 4 40.0 -0.3 .
1 5 PRO 5 8 9 7 77.8 2.2 >sigma
1 6 SER 4 12 15 7 46.7 0.2 .
1 7 ALA 3 8 12 6 50.0 0.4 .
1 8 ALA 3 8 11 5 45.5 0.1 .
1 9 ASP 4 15 21 9 42.9 -0.1 .
1 10 ARG 7 15 23 9 39.1 -0.3 .
1 11 ASN 6 30 21 14 66.7 1.5 >sigma
1 12 VAL 5 20 28 14 50.0 0.4 .
1 13 GLU 5 16 33 7 21.2 -1.5 >sigma
1 14 ILE 6 32 46 16 34.8 -0.6 .
1 15 TRP 10 35 42 15 35.7 -0.5 .
1 16 LYS 7 23 39 13 33.3 -0.7 .
1 17 ILE 6 42 61 20 32.8 -0.7 .
1 18 LYS 7 24 32 14 43.8 -0.0 .
1 19 LYS 7 22 31 10 32.3 -0.8 .
1 20 LEU 7 24 35 12 34.3 -0.6 .
1 21 ILE 6 25 51 12 23.5 -1.4 >sigma
1 22 LYS 7 16 28 8 28.6 -1.0 >sigma
1 23 SER 4 18 13 7 53.8 0.6 .
1 24 LEU 7 33 55 19 34.5 -0.6 .
1 25 GLU 5 21 21 7 33.3 -0.7 .
1 26 ALA 3 13 14 8 57.1 0.9 .
1 27 ALA 3 19 27 12 44.4 0.0 .
1 28 ARG 7 13 25 10 40.0 -0.3 .
1 29 GLY 3 21 23 14 60.9 1.1 >sigma
1 30 ASN 6 15 13 8 61.5 1.2 >sigma
1 31 GLY 3 6 7 4 57.1 0.9 .
1 32 THR 4 17 19 12 63.2 1.3 >sigma
1 33 SER 4 19 17 9 52.9 0.6 .
1 34 MET 6 41 54 20 37.0 -0.5 .
1 35 ILE 6 41 63 27 42.9 -0.1 .
1 36 SER 4 26 28 13 46.4 0.2 .
1 37 LEU 7 42 66 21 31.8 -0.8 .
1 38 ILE 6 31 54 14 25.9 -1.2 >sigma
1 39 ILE 6 29 69 18 26.1 -1.2 >sigma
1 40 PRO 5 19 42 12 28.6 -1.0 >sigma
1 41 PRO 5 17 36 7 19.4 -1.6 >sigma
1 42 LYS 7 12 13 7 53.8 0.6 .
1 43 ASP 4 17 26 11 42.3 -0.1 .
1 44 GLN 7 25 24 13 54.2 0.7 .
1 45 ILE 6 34 60 21 35.0 -0.6 .
1 46 SER 4 21 15 11 73.3 1.9 >sigma
1 47 ARG 7 26 25 14 56.0 0.8 .
1 48 VAL 5 33 55 19 34.5 -0.6 .
1 49 ALA 3 28 27 16 59.3 1.0 >sigma
1 50 LYS 7 13 16 9 56.3 0.8 .
1 51 MET 6 29 35 18 51.4 0.5 .
1 52 LEU 7 34 82 22 26.8 -1.1 >sigma
1 53 ALA 3 26 24 11 45.8 0.1 .
1 54 ASP 4 22 15 8 53.3 0.6 .
1 55 GLU 5 17 28 8 28.6 -1.0 >sigma
1 56 PHE 7 53 52 32 61.5 1.2 >sigma
1 57 GLY 3 18 14 8 57.1 0.9 .
1 58 THR 4 23 18 8 44.4 0.0 .
1 59 ALA 3 32 34 18 52.9 0.6 .
1 60 SER 4 16 26 9 34.6 -0.6 .
1 61 ASN 6 24 14 9 64.3 1.3 >sigma
1 62 ILE 6 33 49 21 42.9 -0.1 .
1 63 LYS 7 6 10 6 60.0 1.1 >sigma
1 64 SER 4 13 18 11 61.1 1.1 >sigma
1 65 ARG 7 7 23 5 21.7 -1.5 >sigma
1 66 VAL 5 12 21 10 47.6 0.2 .
1 67 ASN 6 26 35 23 65.7 1.4 >sigma
1 68 ARG 7 24 65 17 26.2 -1.2 >sigma
1 69 LEU 7 18 41 10 24.4 -1.3 >sigma
1 70 SER 4 16 16 11 68.8 1.6 >sigma
1 71 VAL 5 30 47 15 31.9 -0.8 .
1 72 LEU 7 40 60 23 38.3 -0.4 .
1 73 GLY 3 22 12 8 66.7 1.5 >sigma
1 74 ALA 3 21 29 11 37.9 -0.4 .
1 75 ILE 6 47 73 28 38.4 -0.4 .
1 76 THR 4 29 18 15 83.3 2.6 >sigma
1 77 SER 4 29 27 13 48.1 0.3 .
1 78 VAL 5 34 62 20 32.3 -0.8 .
1 79 GLN 7 20 39 9 23.1 -1.4 >sigma
1 80 GLN 7 19 21 9 42.9 -0.1 .
1 81 ARG 7 22 49 12 24.5 -1.3 >sigma
1 82 LEU 7 35 52 14 26.9 -1.1 >sigma
1 83 LYS 7 21 23 11 47.8 0.3 .
1 84 LEU 7 30 34 13 38.2 -0.4 .
1 85 TYR 6 39 44 17 38.6 -0.4 .
1 86 ASN 6 2 8 1 12.5 -2.1 >sigma
1 87 LYS 7 13 23 9 39.1 -0.3 .
1 88 VAL 5 28 60 19 31.7 -0.8 .
1 89 PRO 5 18 52 13 25.0 -1.3 >sigma
1 90 PRO 5 12 10 6 60.0 1.1 >sigma
1 91 ASN 6 26 33 10 30.3 -0.9 .
1 92 GLY 3 24 31 12 38.7 -0.4 .
1 93 LEU 7 49 82 24 29.3 -1.0 .
1 94 VAL 5 49 48 28 58.3 0.9 .
1 95 VAL 5 29 49 16 32.7 -0.8 .
1 96 TYR 6 57 50 28 56.0 0.8 .
1 97 CYS 4 27 33 15 45.5 0.1 .
1 98 GLY 3 22 24 11 45.8 0.1 .
1 99 THR 4 23 27 12 44.4 0.0 .
1 100 ILE 6 35 53 23 43.4 -0.0 .
1 101 VAL 5 34 32 19 59.4 1.0 >sigma
1 102 THR 4 26 23 10 43.5 -0.0 .
1 103 GLU 5 9 12 6 50.0 0.4 .
1 104 GLU 5 16 20 10 50.0 0.4 .
1 105 GLY 3 21 11 10 90.9 3.1 >sigma
1 106 LYS 7 24 18 11 61.1 1.1 >sigma
1 107 GLU 5 21 17 8 47.1 0.2 .
1 108 LYS 7 21 24 11 45.8 0.1 .
1 109 LYS 7 24 21 10 47.6 0.2 .
1 110 VAL 5 30 30 14 46.7 0.2 .
1 111 ASN 6 22 34 13 38.2 -0.4 .
1 112 ILE 6 33 33 16 48.5 0.3 .
1 113 ASP 4 25 27 14 51.9 0.5 .
1 114 PHE 7 46 46 26 56.5 0.8 .
1 115 GLU 5 16 37 8 21.6 -1.5 >sigma
1 116 PRO 5 20 50 14 28.0 -1.1 >sigma
1 117 PHE 7 27 62 14 22.6 -1.4 >sigma
1 118 LYS 7 18 37 11 29.7 -0.9 .
1 119 PRO 5 13 25 8 32.0 -0.8 .
1 120 ILE 6 18 40 8 20.0 -1.6 >sigma
1 121 ASN 6 12 10 8 80.0 2.4 >sigma
1 122 THR 4 24 14 9 64.3 1.3 >sigma
1 123 SER 4 12 20 9 45.0 0.1 .
1 124 LEU 7 22 34 8 23.5 -1.4 >sigma
1 125 TYR 6 41 39 20 51.3 0.5 .
1 126 LEU 7 29 40 16 40.0 -0.3 .
1 127 CYS 4 19 15 5 33.3 -0.7 .
1 128 ASP 4 27 20 16 80.0 2.4 >sigma
1 129 ASN 6 18 23 12 52.2 0.5 .
1 130 LYS 7 20 28 13 46.4 0.2 .
1 131 PHE 7 49 61 32 52.5 0.6 .
1 132 HIS 6 22 23 13 56.5 0.8 .
1 133 THR 4 16 31 12 38.7 -0.4 .
1 134 GLU 5 9 17 5 29.4 -1.0 .
1 135 ALA 3 11 30 7 23.3 -1.4 >sigma
1 136 LEU 7 29 59 20 33.9 -0.7 .
1 137 THR 4 18 19 8 42.1 -0.1 .
1 138 ALA 3 14 21 6 28.6 -1.0 >sigma
1 139 LEU 7 19 53 12 22.6 -1.4 >sigma
1 140 LEU 7 12 26 7 26.9 -1.1 >sigma
1 141 SER 4 12 14 8 57.1 0.9 .
1 142 ASP 4 6 8 5 62.5 1.2 >sigma
stop_
save_