Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
442504 | 2kcq RC | 16093 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2kcq
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 20
_NOE_completeness_stats.Residue_count 153
_NOE_completeness_stats.Total_atom_count 2334
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 797
_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 59.2
_NOE_completeness_stats.Constraint_unexpanded_count 2299
_NOE_completeness_stats.Constraint_count 2299
_NOE_completeness_stats.Constraint_exp_unfiltered_count 1835
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 12
_NOE_completeness_stats.Constraint_intraresidue_count 416
_NOE_completeness_stats.Constraint_surplus_count 228
_NOE_completeness_stats.Constraint_observed_count 1643
_NOE_completeness_stats.Constraint_expected_count 1643
_NOE_completeness_stats.Constraint_matched_count 973
_NOE_completeness_stats.Constraint_unmatched_count 670
_NOE_completeness_stats.Constraint_exp_nonobs_count 670
_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 535 621 348 56.0 -1.0 .
medium-range 319 250 150 60.0 0.3 .
long-range 789 772 475 61.5 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 16 13 1 3 1 2 0 0 0 3 . 3 81.3 81.3
shell 2.00 2.50 161 139 0 13 62 9 7 9 7 8 . 24 86.3 85.9
shell 2.50 3.00 322 237 0 2 33 55 32 34 26 16 . 39 73.6 78.0
shell 3.00 3.50 412 248 0 0 8 38 40 26 35 34 . 67 60.2 69.9
shell 3.50 4.00 732 336 0 0 1 36 43 28 44 48 . 136 45.9 59.2
shell 4.00 4.50 1133 356 0 0 0 0 35 51 48 53 . 169 31.4 47.9
shell 4.50 5.00 1545 206 0 0 0 0 1 20 16 15 . 154 13.3 35.5
shell 5.00 5.50 1943 79 0 0 0 0 0 0 5 12 . 62 4.1 25.8
shell 5.50 6.00 2226 16 0 0 0 0 0 0 0 0 . 16 0.7 19.2
shell 6.00 6.50 2308 12 0 0 0 0 0 0 0 0 . 12 0.5 15.2
shell 6.50 7.00 2753 1 0 0 0 0 0 0 0 0 . 1 0.0 12.1
shell 7.00 7.50 2903 0 0 0 0 0 0 0 0 0 . 0 0.0 10.0
shell 7.50 8.00 3252 0 0 0 0 0 0 0 0 0 . 0 0.0 8.3
shell 8.00 8.50 3449 0 0 0 0 0 0 0 0 0 . 0 0.0 7.1
shell 8.50 9.00 3725 0 0 0 0 0 0 0 0 0 . 0 0.0 6.1
sums . . 26880 1643 1 18 105 140 158 168 181 189 . 683 . .
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 40 31 21 67.7 0.6 .
1 2 LYS 7 43 40 22 55.0 0.0 .
1 3 THR 4 45 34 26 76.5 0.9 .
1 4 THR 4 25 22 14 63.6 0.4 .
1 5 PRO 5 20 20 15 75.0 0.9 .
1 6 ASP 4 17 14 7 50.0 -0.2 .
1 7 ILE 6 63 51 34 66.7 0.5 .
1 8 LEU 7 47 45 26 57.8 0.2 .
1 9 ASP 4 19 20 10 50.0 -0.2 .
1 10 GLN 7 39 28 20 71.4 0.7 .
1 11 ILE 6 57 51 37 72.5 0.8 .
1 12 ARG 7 25 37 15 40.5 -0.5 .
1 13 VAL 5 27 24 17 70.8 0.7 .
1 14 HIS 6 11 18 11 61.1 0.3 .
1 15 GLY 3 18 16 8 50.0 -0.2 .
1 16 ALA 3 29 22 13 59.1 0.2 .
1 17 ASP 4 21 16 13 81.3 1.1 >sigma
1 18 ALA 3 17 16 9 56.3 0.1 .
1 19 TYR 6 19 31 8 25.8 -1.1 >sigma
1 20 PRO 5 4 12 2 16.7 -1.5 >sigma
1 21 GLU 5 12 11 6 54.5 0.0 .
1 22 GLU 5 7 8 6 75.0 0.9 .
1 23 GLY 3 5 10 5 50.0 -0.2 .
1 24 CYS 4 14 13 8 61.5 0.3 .
1 25 GLY 3 16 19 13 68.4 0.6 .
1 26 PHE 7 42 49 30 61.2 0.3 .
1 27 LEU 7 60 67 40 59.7 0.2 .
1 28 LEU 7 62 61 38 62.3 0.3 .
1 29 GLY 3 36 29 26 89.7 1.5 >sigma
1 30 THR 4 30 21 13 61.9 0.3 .
1 31 VAL 5 28 19 12 63.2 0.4 .
1 32 THR 4 29 16 12 75.0 0.9 .
1 33 ASP 4 7 7 6 85.7 1.3 >sigma
1 34 ASP 4 10 12 7 58.3 0.2 .
1 35 GLY 3 12 9 6 66.7 0.5 .
1 36 ASP 4 15 15 8 53.3 -0.0 .
1 37 ASN 6 27 22 13 59.1 0.2 .
1 38 ARG 7 34 27 20 74.1 0.8 .
1 39 VAL 5 57 44 31 70.5 0.7 .
1 40 ALA 3 23 21 12 57.1 0.1 .
1 41 ALA 3 25 23 14 60.9 0.3 .
1 42 LEU 7 45 37 25 67.6 0.6 .
1 43 HIS 6 22 22 14 63.6 0.4 .
1 44 ARG 7 6 7 3 42.9 -0.4 .
1 45 ALA 3 17 15 9 60.0 0.3 .
1 46 THR 4 7 5 4 80.0 1.1 >sigma
1 47 ASN 6 6 7 3 42.9 -0.4 .
1 48 ARG 7 0 8 0 0.0 -2.2 >sigma
1 49 ARG 7 0 8 0 0.0 -2.2 >sigma
1 50 SER 4 1 7 1 14.3 -1.6 >sigma
1 51 GLU 5 5 8 5 62.5 0.4 .
1 52 GLN 7 7 10 7 70.0 0.7 .
1 53 ARG 7 7 10 7 70.0 0.7 .
1 54 THR 4 4 9 4 44.4 -0.4 .
1 55 ARG 7 0 8 0 0.0 -2.2 >sigma
1 56 ARG 7 0 9 0 0.0 -2.2 >sigma
1 57 TYR 6 0 10 0 0.0 -2.2 >sigma
1 58 GLU 5 0 10 0 0.0 -2.2 >sigma
1 59 LEU 7 0 10 0 0.0 -2.2 >sigma
1 60 THR 4 0 9 0 0.0 -2.2 >sigma
1 61 ALA 3 0 7 0 0.0 -2.2 >sigma
1 62 ASP 4 0 7 0 0.0 -2.2 >sigma
1 63 ASP 4 0 11 0 0.0 -2.2 >sigma
1 64 TYR 6 18 32 12 37.5 -0.7 .
1 65 ARG 7 14 16 9 56.3 0.1 .
1 66 ALA 3 22 16 11 68.8 0.6 .
1 67 ALA 3 41 29 24 82.8 1.2 >sigma
1 68 ASP 4 27 22 15 68.2 0.6 .
1 69 ALA 3 25 20 12 60.0 0.3 .
1 70 ALA 3 33 21 16 76.2 0.9 .
1 71 ALA 3 49 37 30 81.1 1.1 >sigma
1 72 GLN 7 22 16 11 68.8 0.6 .
1 73 GLU 5 25 19 13 68.4 0.6 .
1 74 GLN 7 38 32 21 65.6 0.5 .
1 75 GLY 3 11 9 5 55.6 0.1 .
1 76 LEU 7 44 50 33 66.0 0.5 .
1 77 ASP 4 16 16 13 81.3 1.1 >sigma
1 78 VAL 5 49 46 34 73.9 0.8 .
1 79 VAL 5 57 45 34 75.6 0.9 .
1 80 GLY 3 25 27 17 63.0 0.4 .
1 81 VAL 5 50 41 29 70.7 0.7 .
1 82 TYR 6 55 45 34 75.6 0.9 .
1 83 HIS 6 19 14 10 71.4 0.7 .
1 84 SER 4 24 15 15 100.0 1.9 >sigma
1 85 HIS 6 15 22 13 59.1 0.2 .
1 86 PRO 5 1 12 1 8.3 -1.8 >sigma
1 87 ASP 4 3 8 3 37.5 -0.7 .
1 88 HIS 6 5 9 5 55.6 0.1 .
1 89 PRO 5 3 10 3 30.0 -1.0 .
1 90 ALA 3 16 21 10 47.6 -0.2 .
1 91 ARG 7 20 19 15 78.9 1.0 >sigma
1 92 PRO 5 29 34 24 70.6 0.7 .
1 93 SER 4 12 16 9 56.3 0.1 .
1 94 ALA 3 14 12 7 58.3 0.2 .
1 95 THR 4 19 17 13 76.5 0.9 .
1 96 ASP 4 20 23 13 56.5 0.1 .
1 97 LEU 7 45 32 24 75.0 0.9 .
1 98 GLU 5 25 21 14 66.7 0.5 .
1 99 GLU 5 10 13 6 46.2 -0.3 .
1 100 ALA 3 25 22 16 72.7 0.8 .
1 101 THR 4 9 17 7 41.2 -0.5 .
1 102 PHE 7 17 24 11 45.8 -0.3 .
1 103 PRO 5 11 23 9 39.1 -0.6 .
1 104 GLY 3 4 9 4 44.4 -0.4 .
1 105 PHE 7 25 36 17 47.2 -0.3 .
1 106 THR 4 38 26 18 69.2 0.6 .
1 107 TYR 6 35 43 23 53.5 -0.0 .
1 108 VAL 5 57 48 33 68.8 0.6 .
1 109 ILE 6 54 43 30 69.8 0.6 .
1 110 VAL 5 51 46 25 54.3 0.0 .
1 111 SER 4 28 24 17 70.8 0.7 .
1 112 VAL 5 47 40 26 65.0 0.5 .
1 113 ARG 7 19 13 6 46.2 -0.3 .
1 114 ASP 4 18 10 2 20.0 -1.4 >sigma
1 115 GLY 3 3 15 1 6.7 -1.9 >sigma
1 116 ALA 3 18 12 6 50.0 -0.2 .
1 117 PRO 5 18 35 16 45.7 -0.3 .
1 118 GLU 5 14 20 11 55.0 0.0 .
1 119 ALA 3 22 19 15 78.9 1.0 >sigma
1 120 LEU 7 42 35 22 62.9 0.4 .
1 121 THR 4 26 26 17 65.4 0.5 .
1 122 ALA 3 34 24 19 79.2 1.0 >sigma
1 123 TRP 10 58 66 41 62.1 0.3 .
1 124 ALA 3 26 20 12 60.0 0.3 .
1 125 LEU 7 52 58 31 53.4 -0.0 .
1 126 ALA 3 27 20 14 70.0 0.7 .
1 127 PRO 5 6 11 4 36.4 -0.7 .
1 128 ASP 4 7 9 6 66.7 0.5 .
1 129 ARG 7 17 25 10 40.0 -0.6 .
1 130 SER 4 9 13 6 46.2 -0.3 .
1 131 GLU 5 23 21 15 71.4 0.7 .
1 132 PHE 7 45 58 29 50.0 -0.2 .
1 133 HIS 6 23 21 14 66.7 0.5 .
1 134 ARG 7 25 24 16 66.7 0.5 .
1 135 GLU 5 22 16 12 75.0 0.9 .
1 136 ASP 4 9 9 6 66.7 0.5 .
1 137 ILE 6 29 32 13 40.6 -0.5 .
1 138 VAL 5 34 20 16 80.0 1.1 >sigma
1 139 ARG 7 20 16 9 56.3 0.1 .
1 140 PRO 5 14 23 12 52.2 -0.1 .
1 141 ASP 4 11 8 5 62.5 0.4 .
1 142 PRO 5 4 7 3 42.9 -0.4 .
1 143 GLU 5 9 9 6 66.7 0.5 .
1 144 ALA 3 14 8 7 87.5 1.4 >sigma
1 145 PRO 5 8 7 7 100.0 1.9 >sigma
1 146 LEU 7 9 6 5 83.3 1.2 >sigma
1 147 GLU 5 5 7 2 28.6 -1.0 >sigma
1 148 HIS 6 0 8 0 0.0 -2.2 >sigma
1 149 HIS 6 0 7 0 0.0 -2.2 >sigma
1 150 HIS 6 0 6 0 0.0 -2.2 >sigma
1 151 HIS 6 0 7 0 0.0 -2.2 >sigma
1 152 HIS 6 0 8 0 0.0 -2.2 >sigma
1 153 HIS 6 0 4 0 0.0 -2.2 >sigma
stop_
save_