Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
635238 | 6fe6 RC | 34225 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_6fe6
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 18
_NOE_completeness_stats.Residue_count 167
_NOE_completeness_stats.Total_atom_count 2458
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 821
_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 30.2
_NOE_completeness_stats.Constraint_unexpanded_count 1173
_NOE_completeness_stats.Constraint_count 1173
_NOE_completeness_stats.Constraint_exp_unfiltered_count 1701
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 110
_NOE_completeness_stats.Constraint_intraresidue_count 186
_NOE_completeness_stats.Constraint_surplus_count 28
_NOE_completeness_stats.Constraint_observed_count 849
_NOE_completeness_stats.Constraint_expected_count 1683
_NOE_completeness_stats.Constraint_matched_count 508
_NOE_completeness_stats.Constraint_unmatched_count 341
_NOE_completeness_stats.Constraint_exp_nonobs_count 1175
_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 332 602 220 36.5 1.0 .
medium-range 126 248 60 24.2 -0.7 .
long-range 391 833 228 27.4 -0.3 .
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 6 4 0 0 0 1 1 0 1 1 . 0 66.7 66.7
shell 2.00 2.50 174 96 0 3 18 33 19 4 1 17 . 1 55.2 55.6
shell 2.50 3.00 302 109 0 2 9 20 30 17 6 25 . 0 36.1 43.4
shell 3.00 3.50 463 132 0 0 5 7 38 16 11 50 . 5 28.5 36.1
shell 3.50 4.00 738 167 0 0 0 2 43 22 18 72 . 10 22.6 30.2
shell 4.00 4.50 1234 150 0 0 1 0 10 16 25 89 . 9 12.2 22.6
shell 4.50 5.00 1768 113 0 0 0 0 1 5 24 77 . 6 6.4 16.5
shell 5.00 5.50 2134 64 0 0 0 0 0 0 5 52 . 7 3.0 12.2
shell 5.50 6.00 2470 12 0 0 0 0 0 0 0 9 . 3 0.5 9.1
shell 6.00 6.50 2815 2 0 0 0 0 0 0 0 2 . 0 0.1 7.0
shell 6.50 7.00 3068 0 0 0 0 0 0 0 0 0 . 0 0.0 5.6
shell 7.00 7.50 3208 0 0 0 0 0 0 0 0 0 . 0 0.0 4.6
shell 7.50 8.00 3585 0 0 0 0 0 0 0 0 0 . 0 0.0 3.9
shell 8.00 8.50 4078 0 0 0 0 0 0 0 0 0 . 0 0.0 3.3
shell 8.50 9.00 4276 0 0 0 0 0 0 0 0 0 . 0 0.0 2.8
sums . . 30319 849 0 5 33 63 142 80 91 394 . 41 . .
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 THR 4 1 3 1 33.3 0.2 .
1 2 GLY 3 1 6 1 16.7 -0.7 .
1 3 ARG 7 0 8 0 0.0 -1.7 >sigma
1 4 ASP 4 1 8 1 12.5 -1.0 .
1 5 LYS 7 2 8 2 25.0 -0.3 .
1 6 ASN 6 1 9 1 11.1 -1.0 >sigma
1 7 GLN 7 3 9 2 22.2 -0.4 .
1 8 VAL 5 5 10 4 40.0 0.6 .
1 9 GLU 5 7 9 6 66.7 2.1 >sigma
1 10 GLY 3 5 7 4 57.1 1.6 >sigma
1 11 GLU 5 1 14 1 7.1 -1.3 >sigma
1 12 VAL 5 7 31 5 16.1 -0.8 .
1 13 GLN 7 2 11 2 18.2 -0.6 .
1 14 VAL 5 3 16 3 18.8 -0.6 .
1 15 VAL 5 3 23 3 13.0 -0.9 .
1 16 SER 4 4 10 2 20.0 -0.5 .
1 17 THR 4 13 21 6 28.6 -0.1 .
1 18 ALA 3 4 9 1 11.1 -1.0 >sigma
1 19 THR 4 2 11 2 18.2 -0.6 .
1 20 GLN 7 9 17 7 41.2 0.7 .
1 21 SER 4 9 12 7 58.3 1.6 >sigma
1 22 PHE 7 15 46 10 21.7 -0.4 .
1 23 LEU 7 18 44 13 29.5 -0.0 .
1 24 ALA 3 14 23 10 43.5 0.8 .
1 25 THR 4 4 28 3 10.7 -1.1 >sigma
1 26 CYS 4 2 8 2 25.0 -0.3 .
1 27 VAL 5 8 39 5 12.8 -0.9 .
1 28 ASN 6 4 15 2 13.3 -0.9 .
1 29 GLY 3 7 12 5 41.7 0.7 .
1 30 VAL 5 14 28 7 25.0 -0.3 .
1 31 CYS 4 7 18 5 27.8 -0.1 .
1 32 TRP 10 18 57 10 17.5 -0.7 .
1 33 THR 4 12 34 10 29.4 -0.0 .
1 34 VAL 5 20 36 13 36.1 0.4 .
1 35 TYR 6 30 52 20 38.5 0.5 .
1 36 HIS 6 8 23 5 21.7 -0.4 .
1 37 GLY 3 8 16 6 37.5 0.4 .
1 38 ALA 3 20 25 14 56.0 1.5 >sigma
1 39 GLY 3 6 14 3 21.4 -0.5 .
1 40 SER 4 1 7 0 0.0 -1.7 >sigma
1 41 LYS 7 4 8 2 25.0 -0.3 .
1 42 THR 4 5 8 3 37.5 0.4 .
1 43 LEU 7 14 25 9 36.0 0.4 .
1 44 ALA 3 5 9 5 55.6 1.5 >sigma
1 45 GLY 3 3 7 3 42.9 0.7 .
1 46 PRO 5 5 8 4 50.0 1.2 >sigma
1 47 LYS 7 7 11 6 54.5 1.4 >sigma
1 48 GLY 3 8 8 5 62.5 1.9 >sigma
1 49 PRO 5 10 8 5 62.5 1.9 >sigma
1 50 ILE 6 6 9 3 33.3 0.2 .
1 51 THR 4 1 7 0 0.0 -1.7 >sigma
1 52 GLN 7 0 13 0 0.0 -1.7 >sigma
1 53 MET 6 0 20 0 0.0 -1.7 >sigma
1 54 TYR 6 8 30 7 23.3 -0.4 .
1 55 THR 4 11 17 7 41.2 0.7 .
1 56 ASN 6 13 28 6 21.4 -0.5 .
1 57 VAL 5 14 18 7 38.9 0.5 .
1 58 ASP 4 10 15 6 40.0 0.6 .
1 59 GLN 7 21 29 8 27.6 -0.1 .
1 60 ASP 4 19 21 9 42.9 0.7 .
1 61 LEU 7 5 42 1 2.4 -1.5 >sigma
1 62 VAL 5 16 41 11 26.8 -0.2 .
1 63 GLY 3 8 18 6 33.3 0.2 .
1 64 TRP 10 11 40 7 17.5 -0.7 .
1 65 GLN 7 5 13 2 15.4 -0.8 .
1 66 ALA 3 8 15 5 33.3 0.2 .
1 67 PRO 5 0 8 0 0.0 -1.7 >sigma
1 68 PRO 5 2 7 1 14.3 -0.9 .
1 69 GLY 3 2 6 1 16.7 -0.7 .
1 70 ALA 3 4 9 3 33.3 0.2 .
1 71 ARG 7 4 6 2 33.3 0.2 .
1 72 SER 4 4 16 3 18.8 -0.6 .
1 73 LEU 7 3 34 2 5.9 -1.3 >sigma
1 74 THR 4 1 9 0 0.0 -1.7 >sigma
1 75 PRO 5 1 15 1 6.7 -1.3 >sigma
1 76 CYS 4 0 16 0 0.0 -1.7 >sigma
1 77 THR 4 0 6 0 0.0 -1.7 >sigma
1 78 CYS 4 0 6 0 0.0 -1.7 >sigma
1 79 GLY 3 0 7 0 0.0 -1.7 >sigma
1 80 SER 4 1 10 1 10.0 -1.1 >sigma
1 81 SER 4 11 17 9 52.9 1.3 >sigma
1 82 ASP 4 2 15 2 13.3 -0.9 .
1 83 LEU 7 23 46 17 37.0 0.4 .
1 84 TYR 6 13 28 9 32.1 0.1 .
1 85 LEU 7 16 44 13 29.5 -0.0 .
1 86 VAL 5 10 32 7 21.9 -0.4 .
1 87 THR 4 8 24 7 29.2 -0.0 .
1 88 ARG 7 8 21 5 23.8 -0.3 .
1 89 HIS 6 4 12 2 16.7 -0.7 .
1 90 ALA 3 7 8 4 50.0 1.2 >sigma
1 91 ASP 4 4 13 3 23.1 -0.4 .
1 92 VAL 5 1 11 1 9.1 -1.2 >sigma
1 93 ILE 6 1 24 1 4.2 -1.4 >sigma
1 94 PRO 5 6 19 5 26.3 -0.2 .
1 95 VAL 5 23 44 19 43.2 0.8 .
1 96 ARG 7 12 18 9 50.0 1.2 >sigma
1 97 ARG 7 21 29 16 55.2 1.4 >sigma
1 98 ARG 7 11 15 6 40.0 0.6 .
1 99 GLY 3 9 11 5 45.5 0.9 .
1 100 ASP 4 1 7 0 0.0 -1.7 >sigma
1 101 SER 4 8 14 2 14.3 -0.9 .
1 102 ARG 7 15 22 8 36.4 0.4 .
1 103 GLY 3 17 21 11 52.4 1.3 >sigma
1 104 SER 4 21 19 14 73.7 2.5 >sigma
1 105 LEU 7 31 47 18 38.3 0.5 .
1 106 LEU 7 9 21 8 38.1 0.5 .
1 107 SER 4 8 13 6 46.2 0.9 .
1 108 PRO 5 23 18 11 61.1 1.8 >sigma
1 109 ARG 7 24 33 11 33.3 0.2 .
1 110 PRO 5 16 29 8 27.6 -0.1 .
1 111 VAL 5 35 36 18 50.0 1.2 >sigma
1 112 SER 4 18 20 11 55.0 1.4 >sigma
1 113 TYR 6 32 36 15 41.7 0.7 .
1 114 LEU 7 37 36 15 41.7 0.7 .
1 115 LYS 7 21 20 14 70.0 2.3 >sigma
1 116 GLY 3 6 9 3 33.3 0.2 .
1 117 SER 4 13 23 8 34.8 0.3 .
1 118 SER 4 10 21 7 33.3 0.2 .
1 119 GLY 3 11 21 6 28.6 -0.1 .
1 120 GLY 3 6 22 3 13.6 -0.9 .
1 121 PRO 5 3 35 2 5.7 -1.4 >sigma
1 122 LEU 7 18 62 12 19.4 -0.6 .
1 123 LEU 7 4 31 2 6.5 -1.3 >sigma
1 124 CYS 4 6 21 4 19.0 -0.6 .
1 125 PRO 5 0 23 0 0.0 -1.7 >sigma
1 126 SER 4 1 10 1 10.0 -1.1 >sigma
1 127 GLY 3 4 10 3 30.0 0.0 .
1 128 HIS 6 7 16 5 31.3 0.1 .
1 129 ALA 3 14 29 8 27.6 -0.1 .
1 130 VAL 5 21 36 11 30.6 0.1 .
1 131 GLY 3 11 24 9 37.5 0.4 .
1 132 ILE 6 19 37 9 24.3 -0.3 .
1 133 PHE 7 25 53 15 28.3 -0.1 .
1 134 ARG 7 15 36 9 25.0 -0.3 .
1 135 ALA 3 18 19 13 68.4 2.2 >sigma
1 136 ALA 3 19 22 11 50.0 1.2 >sigma
1 137 VAL 5 26 20 13 65.0 2.0 >sigma
1 138 CYS 4 19 21 10 47.6 1.0 >sigma
1 139 THR 4 12 12 5 41.7 0.7 .
1 140 ARG 7 14 18 3 16.7 -0.7 .
1 141 GLY 3 12 15 5 33.3 0.2 .
1 142 VAL 5 35 37 20 54.1 1.4 >sigma
1 143 ALA 3 35 30 19 63.3 1.9 >sigma
1 144 LYS 7 27 26 12 46.2 0.9 .
1 145 ALA 3 31 29 17 58.6 1.6 >sigma
1 146 VAL 5 33 46 20 43.5 0.8 .
1 147 ASP 4 20 21 10 47.6 1.0 >sigma
1 148 PHE 7 21 45 10 22.2 -0.4 .
1 149 VAL 5 20 34 11 32.4 0.2 .
1 150 PRO 5 12 27 8 29.6 -0.0 .
1 151 VAL 5 19 36 7 19.4 -0.6 .
1 152 GLU 5 8 17 5 29.4 -0.0 .
1 153 SER 4 16 20 10 50.0 1.2 >sigma
1 154 MET 6 11 34 6 17.6 -0.7 .
1 155 GLU 5 6 14 4 28.6 -0.1 .
1 156 THR 4 13 16 7 43.8 0.8 .
1 157 THR 4 12 24 8 33.3 0.2 .
1 158 MET 6 10 20 6 30.0 0.0 .
1 159 ARG 7 6 13 2 15.4 -0.8 .
1 160 ALA 3 5 8 2 25.0 -0.3 .
stop_
save_