Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
588433 | 2mtd RC | 25157 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2mtd
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 10
_NOE_completeness_stats.Residue_count 164
_NOE_completeness_stats.Total_atom_count 2580
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 892
_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 28.5
_NOE_completeness_stats.Constraint_unexpanded_count 1447
_NOE_completeness_stats.Constraint_count 1447
_NOE_completeness_stats.Constraint_exp_unfiltered_count 1920
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 0
_NOE_completeness_stats.Constraint_intraresidue_count 366
_NOE_completeness_stats.Constraint_surplus_count 56
_NOE_completeness_stats.Constraint_observed_count 1025
_NOE_completeness_stats.Constraint_expected_count 1881
_NOE_completeness_stats.Constraint_matched_count 537
_NOE_completeness_stats.Constraint_unmatched_count 488
_NOE_completeness_stats.Constraint_exp_nonobs_count 1344
_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 485 822 303 36.9 1.0 >sigma
medium-range 308 638 135 21.2 -0.6 .
long-range 232 421 99 23.5 -0.4 .
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 4 2 0 0 0 0 1 1 0 0 . 0 50.0 50.0
shell 2.00 2.50 108 61 0 1 3 15 26 10 4 1 . 1 56.5 56.3
shell 2.50 3.00 355 170 0 0 5 32 76 43 9 3 . 2 47.9 49.9
shell 3.00 3.50 547 139 0 0 9 20 49 46 8 3 . 4 25.4 36.7
shell 3.50 4.00 867 165 0 0 5 33 43 55 25 4 . 0 19.0 28.5
shell 4.00 4.50 1304 179 0 0 0 4 47 68 44 9 . 7 13.7 22.5
shell 4.50 5.00 1974 144 0 0 0 1 9 47 54 28 . 5 7.3 16.7
shell 5.00 5.50 2547 87 0 0 0 0 1 17 34 24 . 11 3.4 12.3
shell 5.50 6.00 2793 56 0 0 0 0 1 3 8 26 . 18 2.0 9.6
shell 6.00 6.50 3080 17 0 0 0 0 0 0 3 6 . 8 0.6 7.5
shell 6.50 7.00 3254 4 0 0 0 0 0 0 0 0 . 4 0.1 6.1
shell 7.00 7.50 3444 1 0 0 0 0 0 0 0 0 . 1 0.0 5.1
shell 7.50 8.00 3714 0 0 0 0 0 0 0 0 0 . 0 0.0 4.3
shell 8.00 8.50 4080 0 0 0 0 0 0 0 0 0 . 0 0.0 3.7
shell 8.50 9.00 4224 0 0 0 0 0 0 0 0 0 . 0 0.0 3.2
sums . . 32295 1025 0 1 22 105 253 290 189 104 . 61 . .
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 GLY 3 1 2 0 0.0 -2.1 >sigma
1 2 LEU 7 4 6 2 33.3 0.3 .
1 3 THR 4 5 7 4 57.1 2.0 >sigma
1 4 GLY 3 3 8 3 37.5 0.6 .
1 5 GLU 5 7 12 7 58.3 2.1 >sigma
1 6 THR 4 13 17 8 47.1 1.3 >sigma
1 7 LYS 7 13 15 7 46.7 1.2 >sigma
1 8 ILE 6 15 22 8 36.4 0.5 .
1 9 ARG 7 8 12 4 33.3 0.3 .
1 10 LEU 7 3 10 1 10.0 -1.4 >sigma
1 11 GLU 5 0 9 0 0.0 -2.1 >sigma
1 12 SER 4 0 9 0 0.0 -2.1 >sigma
1 13 SER 4 0 9 0 0.0 -2.1 >sigma
1 14 ALA 3 10 19 4 21.1 -0.6 .
1 15 GLN 7 12 15 5 33.3 0.3 .
1 16 GLU 5 6 17 5 29.4 -0.0 .
1 17 ILE 6 11 32 6 18.8 -0.8 .
1 18 LYS 7 13 31 8 25.8 -0.3 .
1 19 ASP 4 8 13 5 38.5 0.6 .
1 20 GLU 5 4 20 2 10.0 -1.4 >sigma
1 21 ILE 6 16 52 6 11.5 -1.3 >sigma
1 22 ASN 6 8 19 4 21.1 -0.6 .
1 23 LYS 7 8 23 4 17.4 -0.9 .
1 24 ILE 6 25 47 14 29.8 0.0 .
1 25 LYS 7 8 23 4 17.4 -0.9 .
1 26 ALA 3 15 18 7 38.9 0.7 .
1 27 ASN 6 16 15 7 46.7 1.2 >sigma
1 28 ALA 3 25 26 11 42.3 0.9 .
1 29 LYS 7 12 21 8 38.1 0.6 .
1 30 LYS 7 9 14 6 42.9 1.0 .
1 31 GLU 5 11 29 6 20.7 -0.6 .
1 32 GLY 3 6 8 1 12.5 -1.2 >sigma
1 33 VAL 5 25 26 7 26.9 -0.2 .
1 34 LYS 7 14 20 8 40.0 0.8 .
1 35 PHE 7 14 22 6 27.3 -0.2 .
1 36 GLU 5 12 16 9 56.3 1.9 >sigma
1 37 ALA 3 15 30 9 30.0 0.0 .
1 38 PHE 7 18 29 7 24.1 -0.4 .
1 39 THR 4 9 14 5 35.7 0.5 .
1 40 ASN 6 17 15 9 60.0 2.2 >sigma
1 41 THR 4 23 27 12 44.4 1.1 >sigma
1 42 GLN 7 11 12 8 66.7 2.7 >sigma
1 43 THR 4 10 15 8 53.3 1.7 >sigma
1 44 GLY 3 5 13 4 30.8 0.1 .
1 45 SER 4 4 20 3 15.0 -1.0 >sigma
1 46 LYS 7 11 21 7 33.3 0.3 .
1 47 ILE 6 14 20 9 45.0 1.1 >sigma
1 48 SER 4 11 21 7 33.3 0.3 .
1 49 GLU 5 5 11 2 18.2 -0.8 .
1 50 LYS 7 1 15 1 6.7 -1.6 >sigma
1 51 PRO 5 13 37 8 21.6 -0.6 .
1 52 GLU 5 16 21 11 52.4 1.6 >sigma
1 53 PHE 7 25 41 11 26.8 -0.2 .
1 54 ILE 6 32 49 14 28.6 -0.1 .
1 55 LEU 7 19 43 12 27.9 -0.1 .
1 56 LYS 7 4 27 2 7.4 -1.6 >sigma
1 57 ALA 3 10 28 7 25.0 -0.3 .
1 58 LYS 7 4 31 1 3.2 -1.9 >sigma
1 59 ILE 6 18 43 7 16.3 -0.9 .
1 60 LYS 7 9 26 4 15.4 -1.0 >sigma
1 61 ALA 3 16 31 9 29.0 -0.0 .
1 62 ILE 6 20 41 9 22.0 -0.5 .
1 63 GLN 7 9 18 4 22.2 -0.5 .
1 64 VAL 5 22 22 7 31.8 0.2 .
1 65 ALA 3 19 27 10 37.0 0.5 .
1 66 GLU 5 14 21 9 42.9 1.0 .
1 67 ARG 7 18 21 7 33.3 0.3 .
1 68 PHE 7 21 42 7 16.7 -0.9 .
1 69 VAL 5 32 47 18 38.3 0.6 .
1 70 LYS 7 13 28 8 28.6 -0.1 .
1 71 ALA 3 19 17 10 58.8 2.1 >sigma
1 72 ILE 6 33 42 20 47.6 1.3 >sigma
1 73 LYS 7 12 36 9 25.0 -0.3 .
1 74 GLU 5 12 17 8 47.1 1.3 >sigma
1 75 GLU 5 11 21 6 28.6 -0.1 .
1 76 ALA 3 20 33 15 45.5 1.1 >sigma
1 77 GLU 5 14 22 8 36.4 0.5 .
1 78 LYS 7 9 16 3 18.8 -0.8 .
1 79 LEU 7 18 49 6 12.2 -1.2 >sigma
1 80 LYS 7 17 25 10 40.0 0.8 .
1 81 LYS 7 10 12 6 50.0 1.5 >sigma
1 82 SER 4 14 13 7 53.8 1.7 >sigma
1 83 GLY 3 6 7 2 28.6 -0.1 .
1 84 SER 4 7 12 5 41.7 0.9 .
1 85 SER 4 8 10 4 40.0 0.8 .
1 86 GLY 3 5 12 4 33.3 0.3 .
1 87 ALA 3 11 16 6 37.5 0.6 .
1 88 PHE 7 17 50 9 18.0 -0.8 .
1 89 SER 4 7 16 3 18.8 -0.8 .
1 90 ALA 3 13 15 8 53.3 1.7 >sigma
1 91 MET 6 12 27 7 25.9 -0.3 .
1 92 TYR 6 25 39 9 23.1 -0.5 .
1 93 ASP 4 10 15 5 33.3 0.3 .
1 94 LEU 7 22 21 9 42.9 1.0 .
1 95 MET 6 21 31 11 35.5 0.4 .
1 96 ILE 6 27 28 12 42.9 1.0 .
1 97 ASP 4 20 18 9 50.0 1.5 >sigma
1 98 VAL 5 21 32 12 37.5 0.6 .
1 99 SER 4 7 23 6 26.1 -0.2 .
1 100 LYS 7 4 20 3 15.0 -1.0 >sigma
1 101 PRO 5 5 29 3 10.3 -1.4 >sigma
1 102 LEU 7 13 52 6 11.5 -1.3 >sigma
1 103 GLU 5 18 27 11 40.7 0.8 .
1 104 GLU 5 8 14 5 35.7 0.5 .
1 105 ILE 6 27 49 11 22.4 -0.5 .
1 106 GLY 3 8 11 3 27.3 -0.2 .
1 107 ILE 6 29 59 13 22.0 -0.5 .
1 108 GLN 7 18 32 9 28.1 -0.1 .
1 109 LYS 7 12 25 4 16.0 -1.0 .
1 110 MET 6 16 50 9 18.0 -0.8 .
1 111 THR 4 9 25 5 20.0 -0.7 .
1 112 GLY 3 4 11 3 27.3 -0.2 .
1 113 THR 4 5 24 3 12.5 -1.2 >sigma
1 114 VAL 5 18 31 11 35.5 0.4 .
1 115 LYS 7 11 15 5 33.3 0.3 .
1 116 GLU 5 6 18 3 16.7 -0.9 .
1 117 ALA 3 20 27 8 29.6 0.0 .
1 118 ALA 3 12 21 7 33.3 0.3 .
1 119 GLN 7 13 14 6 42.9 1.0 .
1 120 LYS 7 6 12 3 25.0 -0.3 .
1 121 THR 4 17 24 8 33.3 0.3 .
1 122 PRO 5 7 14 4 28.6 -0.1 .
1 123 ALA 3 19 22 8 36.4 0.5 .
1 124 THR 4 10 11 3 27.3 -0.2 .
1 125 THR 4 20 18 6 33.3 0.3 .
1 126 ALA 3 27 37 17 45.9 1.2 >sigma
1 127 ASP 4 4 17 2 11.8 -1.3 >sigma
1 128 GLY 3 5 19 2 10.5 -1.4 >sigma
1 129 ILE 6 44 56 18 32.1 0.2 .
1 130 ILE 6 23 38 11 28.9 -0.0 .
1 131 ALA 3 15 20 10 50.0 1.5 >sigma
1 132 ILE 6 36 46 21 45.7 1.2 >sigma
1 133 ALA 3 19 33 14 42.4 0.9 .
1 134 GLN 7 6 17 3 17.6 -0.8 .
1 135 ALA 3 3 17 2 11.8 -1.3 >sigma
1 136 MET 6 16 42 7 16.7 -0.9 .
1 137 GLU 5 5 24 2 8.3 -1.5 >sigma
1 138 ASP 4 3 13 2 15.4 -1.0 >sigma
1 139 LYS 7 8 31 4 12.9 -1.2 >sigma
1 140 LEU 7 23 43 13 30.2 0.1 .
1 141 ASN 6 9 18 5 27.8 -0.1 .
1 142 ASN 6 8 15 6 40.0 0.8 .
1 143 VAL 5 21 26 11 42.3 0.9 .
1 144 ASN 6 11 27 7 25.9 -0.3 .
1 145 LYS 7 7 14 5 35.7 0.5 .
1 146 LYS 7 3 16 3 18.8 -0.8 .
1 147 GLN 7 7 30 4 13.3 -1.2 >sigma
1 148 HIS 6 12 20 4 20.0 -0.7 .
1 149 ASP 4 12 16 7 43.8 1.0 >sigma
1 150 ALA 3 14 15 7 46.7 1.2 >sigma
1 151 LEU 7 16 34 7 20.6 -0.6 .
1 152 LYS 7 11 15 5 33.3 0.3 .
1 153 ASN 6 10 14 4 28.6 -0.1 .
1 154 LEU 7 15 28 7 25.0 -0.3 .
1 155 LYS 7 3 17 2 11.8 -1.3 >sigma
1 156 GLU 5 9 16 5 31.3 0.1 .
1 157 LYS 7 6 16 4 25.0 -0.3 .
1 158 ALA 3 4 9 3 33.3 0.3 .
1 159 LYS 7 8 18 7 38.9 0.7 .
1 160 THR 4 7 9 4 44.4 1.1 >sigma
1 161 ALA 3 7 16 5 31.3 0.1 .
1 162 THR 4 2 8 2 25.0 -0.3 .
1 163 THR 4 0 7 0 0.0 -2.1 >sigma
1 164 THR 4 0 4 0 0.0 -2.1 >sigma
stop_
save_