Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
|
|
392558 | 1q27 RC | 5570 | cing | recoord | 4-filtered-FRED | Wattos | check | completeness | distance |
data_1q27
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 10
_NOE_completeness_stats.Residue_count 171
_NOE_completeness_stats.Total_atom_count 2683
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 948
_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 35.3
_NOE_completeness_stats.Constraint_unexpanded_count 1363
_NOE_completeness_stats.Constraint_count 1363
_NOE_completeness_stats.Constraint_exp_unfiltered_count 1816
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 111
_NOE_completeness_stats.Constraint_intraresidue_count 314
_NOE_completeness_stats.Constraint_surplus_count 30
_NOE_completeness_stats.Constraint_observed_count 908
_NOE_completeness_stats.Constraint_expected_count 1791
_NOE_completeness_stats.Constraint_matched_count 632
_NOE_completeness_stats.Constraint_unmatched_count 276
_NOE_completeness_stats.Constraint_exp_nonobs_count 1159
_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 449 698 354 50.7 1.0 >sigma
medium-range 161 313 84 26.8 -0.4 .
long-range 298 780 194 24.9 -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 14 9 0 0 2 1 0 1 0 2 . 3 64.3 64.3
shell 2.00 2.50 168 120 0 3 46 29 7 10 4 2 . 19 71.4 70.9
shell 2.50 3.00 300 153 0 0 22 43 4 15 22 5 . 42 51.0 58.5
shell 3.00 3.50 502 161 0 0 0 38 10 22 15 7 . 69 32.1 45.0
shell 3.50 4.00 807 189 0 0 0 11 10 18 49 6 . 95 23.4 35.3
shell 4.00 4.50 1327 164 0 0 0 0 1 9 60 11 . 83 12.4 25.5
shell 4.50 5.00 1924 78 0 0 0 0 0 0 17 5 . 56 4.1 17.3
shell 5.00 5.50 2423 23 0 0 0 0 0 0 1 1 . 21 0.9 12.0
shell 5.50 6.00 2776 9 0 0 0 0 0 0 0 1 . 8 0.3 8.8
shell 6.00 6.50 3120 1 0 0 0 0 0 0 0 0 . 1 0.0 6.8
shell 6.50 7.00 3412 1 0 0 0 0 0 0 0 0 . 1 0.0 5.4
shell 7.00 7.50 3673 0 0 0 0 0 0 0 0 0 . 0 0.0 4.4
shell 7.50 8.00 4170 0 0 0 0 0 0 0 0 0 . 0 0.0 3.7
shell 8.00 8.50 4533 0 0 0 0 0 0 0 0 0 . 0 0.0 3.1
shell 8.50 9.00 4675 0 0 0 0 0 0 0 0 0 . 0 0.0 2.7
sums . . 33824 908 0 3 70 122 32 75 168 40 . 398 . .
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 3 0 0.0 -2.0 >sigma
1 2 GLY 3 0 6 0 0.0 -2.0 >sigma
1 3 GLY 3 0 5 0 0.0 -2.0 >sigma
1 4 VAL 5 2 6 1 16.7 -1.1 >sigma
1 5 SER 4 4 8 3 37.5 0.0 .
1 6 ASP 4 3 6 3 50.0 0.7 .
1 7 GLU 5 3 9 3 33.3 -0.2 .
1 8 ARG 7 9 14 7 50.0 0.7 .
1 9 LEU 7 11 29 7 24.1 -0.7 .
1 10 ASP 4 16 14 9 64.3 1.5 >sigma
1 11 LEU 7 11 26 7 26.9 -0.6 .
1 12 VAL 5 22 32 17 53.1 0.9 .
1 13 ASN 6 16 24 11 45.8 0.5 .
1 14 GLU 5 7 12 7 58.3 1.1 >sigma
1 15 ARG 7 9 14 6 42.9 0.3 .
1 16 ASP 4 10 11 7 63.6 1.4 >sigma
1 17 GLU 5 16 20 11 55.0 1.0 .
1 18 VAL 5 20 34 16 47.1 0.5 .
1 19 VAL 5 12 29 9 31.0 -0.3 .
1 20 GLY 3 10 16 8 50.0 0.7 .
1 21 GLN 7 12 15 9 60.0 1.2 >sigma
1 22 ILE 6 16 38 12 31.6 -0.3 .
1 23 LEU 7 10 25 9 36.0 -0.1 .
1 24 ARG 7 11 21 7 33.3 -0.2 .
1 25 THR 4 8 12 6 50.0 0.7 .
1 26 ASP 4 13 19 9 47.4 0.5 .
1 27 PRO 5 8 9 4 44.4 0.4 .
1 28 ALA 3 9 14 6 42.9 0.3 .
1 29 LEU 7 26 38 16 42.1 0.3 .
1 30 ARG 7 7 6 5 83.3 2.5 >sigma
1 31 TRP 10 26 31 15 48.4 0.6 .
1 32 GLU 5 9 10 7 70.0 1.8 >sigma
1 33 ARG 7 6 12 6 50.0 0.7 .
1 34 VAL 5 15 29 10 34.5 -0.1 .
1 35 ARG 7 4 19 3 15.8 -1.1 >sigma
1 36 VAL 5 25 48 21 43.8 0.4 .
1 37 VAL 5 20 51 15 29.4 -0.4 .
1 38 ASN 6 18 36 15 41.7 0.2 .
1 39 ALA 3 21 35 16 45.7 0.5 .
1 40 PHE 7 16 36 11 30.6 -0.4 .
1 41 LEU 7 16 48 12 25.0 -0.7 .
1 42 ARG 7 16 26 11 42.3 0.3 .
1 43 ASN 6 18 24 9 37.5 0.0 .
1 44 SER 4 7 8 6 75.0 2.0 >sigma
1 45 GLN 7 12 9 8 88.9 2.8 >sigma
1 46 GLY 3 6 10 5 50.0 0.7 .
1 47 GLN 7 8 18 5 27.8 -0.5 .
1 48 LEU 7 17 43 7 16.3 -1.1 >sigma
1 49 TRP 10 21 56 10 17.9 -1.0 >sigma
1 50 ILE 6 14 49 7 14.3 -1.2 >sigma
1 51 PRO 5 4 34 3 8.8 -1.5 >sigma
1 52 ARG 7 0 15 0 0.0 -2.0 >sigma
1 53 ARG 7 0 9 0 0.0 -2.0 >sigma
1 54 SER 4 2 8 2 25.0 -0.7 .
1 55 PRO 5 2 9 2 22.2 -0.8 .
1 56 SER 4 2 9 2 22.2 -0.8 .
1 57 LYS 7 2 9 2 22.2 -0.8 .
1 58 SER 4 0 9 0 0.0 -2.0 >sigma
1 59 LEU 7 0 9 0 0.0 -2.0 >sigma
1 60 PHE 7 0 10 0 0.0 -2.0 >sigma
1 61 PRO 5 0 9 0 0.0 -2.0 >sigma
1 62 ASN 6 1 11 1 9.1 -1.5 >sigma
1 63 ALA 3 10 21 7 33.3 -0.2 .
1 64 LEU 7 16 37 13 35.1 -0.1 .
1 65 ASP 4 6 18 4 22.2 -0.8 .
1 66 VAL 5 23 42 17 40.5 0.2 .
1 67 SER 4 10 28 8 28.6 -0.5 .
1 68 VAL 5 19 39 13 33.3 -0.2 .
1 69 GLY 3 14 14 7 50.0 0.7 .
1 70 GLY 3 8 13 7 53.8 0.9 .
1 71 ALA 3 12 19 10 52.6 0.8 .
1 72 VAL 5 12 30 9 30.0 -0.4 .
1 73 GLN 7 10 16 8 50.0 0.7 .
1 74 SER 4 14 14 10 71.4 1.8 >sigma
1 75 GLY 3 6 7 6 85.7 2.6 >sigma
1 76 GLU 5 4 10 4 40.0 0.1 .
1 77 THR 4 7 19 5 26.3 -0.6 .
1 78 TYR 6 22 33 15 45.5 0.4 .
1 79 GLU 5 10 20 6 30.0 -0.4 .
1 80 GLU 5 4 17 3 17.6 -1.0 >sigma
1 81 ALA 3 12 25 9 36.0 -0.1 .
1 82 PHE 7 6 52 6 11.5 -1.4 >sigma
1 83 ARG 7 8 30 8 26.7 -0.6 .
1 84 ARG 7 3 16 2 12.5 -1.3 >sigma
1 85 GLU 5 10 21 8 38.1 0.0 .
1 86 ALA 3 20 33 16 48.5 0.6 .
1 87 ARG 7 7 27 6 22.2 -0.8 .
1 88 GLU 5 6 13 4 30.8 -0.3 .
1 89 GLU 5 10 19 8 42.1 0.3 .
1 90 LEU 7 10 18 6 33.3 -0.2 .
1 91 ASN 6 9 10 6 60.0 1.2 >sigma
1 92 VAL 5 18 36 13 36.1 -0.1 .
1 93 GLU 5 13 28 8 28.6 -0.5 .
1 94 ILE 6 32 55 20 36.4 -0.0 .
1 95 ASP 4 11 15 6 40.0 0.1 .
1 96 ALA 3 17 16 9 56.3 1.0 >sigma
1 97 LEU 7 20 26 11 42.3 0.3 .
1 98 SER 4 9 12 7 58.3 1.1 >sigma
1 99 TRP 10 32 44 18 40.9 0.2 .
1 100 ARG 7 8 16 5 31.3 -0.3 .
1 101 PRO 5 12 23 7 30.4 -0.4 .
1 102 LEU 7 12 21 6 28.6 -0.5 .
1 103 ALA 3 13 18 8 44.4 0.4 .
1 104 SER 4 10 12 8 66.7 1.6 >sigma
1 105 PHE 7 16 28 9 32.1 -0.3 .
1 106 SER 4 4 16 2 12.5 -1.3 >sigma
1 107 PRO 5 2 11 2 18.2 -1.0 >sigma
1 108 PHE 7 6 11 5 45.5 0.4 .
1 109 GLN 7 5 9 4 44.4 0.4 .
1 110 THR 4 10 24 7 29.2 -0.4 .
1 111 THR 4 4 12 3 25.0 -0.7 .
1 112 LEU 7 20 40 10 25.0 -0.7 .
1 113 SER 4 8 8 5 62.5 1.4 >sigma
1 114 SER 4 16 19 7 36.8 -0.0 .
1 115 PHE 7 5 23 3 13.0 -1.3 >sigma
1 116 MET 6 20 51 13 25.5 -0.6 .
1 117 CYS 4 10 26 9 34.6 -0.1 .
1 118 VAL 5 16 38 10 26.3 -0.6 .
1 119 TYR 6 39 50 19 38.0 0.0 .
1 120 GLU 5 12 22 8 36.4 -0.0 .
1 121 LEU 7 16 46 12 26.1 -0.6 .
1 122 ARG 7 11 17 7 41.2 0.2 .
1 123 SER 4 18 18 12 66.7 1.6 >sigma
1 124 ASP 4 7 8 4 50.0 0.7 .
1 125 ALA 3 8 12 3 25.0 -0.7 .
1 126 THR 4 14 13 10 76.9 2.1 >sigma
1 127 PRO 5 10 19 6 31.6 -0.3 .
1 128 ILE 6 6 9 5 55.6 1.0 .
1 129 PHE 7 8 9 6 66.7 1.6 >sigma
1 130 ASN 6 7 10 4 40.0 0.1 .
1 131 PRO 5 8 7 3 42.9 0.3 .
1 132 ASN 6 11 11 6 54.5 0.9 .
1 133 ASP 4 8 12 6 50.0 0.7 .
1 134 ILE 6 18 26 10 38.5 0.1 .
1 135 SER 4 6 8 3 37.5 0.0 .
1 136 GLY 3 7 17 6 35.3 -0.1 .
1 137 GLY 3 13 24 10 41.7 0.2 .
1 138 GLU 5 16 20 11 55.0 1.0 .
1 139 TRP 10 18 22 12 54.5 0.9 .
1 140 LEU 7 21 34 14 41.2 0.2 .
1 141 THR 4 12 21 11 52.4 0.8 .
1 142 PRO 5 7 27 7 25.9 -0.6 .
1 143 GLU 5 8 15 8 53.3 0.9 .
1 144 HIS 6 18 23 15 65.2 1.5 >sigma
1 145 LEU 7 9 50 9 18.0 -1.0 >sigma
1 146 LEU 7 8 32 5 15.6 -1.2 >sigma
1 147 ALA 3 11 14 7 50.0 0.7 .
1 148 ARG 7 2 23 2 8.7 -1.5 >sigma
1 149 ILE 6 15 58 12 20.7 -0.9 .
1 150 ALA 3 5 21 4 19.0 -1.0 .
1 151 ALA 3 6 11 5 45.5 0.4 .
1 152 GLY 3 6 10 5 50.0 0.7 .
1 153 GLU 5 15 23 11 47.8 0.6 .
1 154 ALA 3 16 13 9 69.2 1.7 >sigma
1 155 ALA 3 18 28 16 57.1 1.1 >sigma
1 156 LYS 7 5 12 4 33.3 -0.2 .
1 157 GLY 3 2 8 0 0.0 -2.0 >sigma
1 158 ASP 4 4 11 4 36.4 -0.0 .
1 159 LEU 7 7 23 5 21.7 -0.8 .
1 160 ALA 3 14 24 9 37.5 0.0 .
1 161 GLU 5 8 16 8 50.0 0.7 .
1 162 LEU 7 8 19 7 36.8 -0.0 .
1 163 VAL 5 15 31 12 38.7 0.1 .
1 164 ARG 7 8 26 7 26.9 -0.6 .
1 165 ARG 7 4 15 4 26.7 -0.6 .
1 166 CYS 4 6 12 5 41.7 0.2 .
1 167 TYR 6 17 20 12 60.0 1.2 >sigma
1 168 ARG 7 9 10 7 70.0 1.8 >sigma
1 169 GLU 5 4 8 4 50.0 0.7 .
1 170 GLU 5 1 7 1 14.3 -1.2 >sigma
1 171 GLU 5 0 4 0 0.0 -2.0 >sigma
stop_
save_