Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
439654 | 2k6v RC | 15893 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2k6v
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 31
_NOE_completeness_stats.Residue_count 172
_NOE_completeness_stats.Total_atom_count 2714
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 940
_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 44.3
_NOE_completeness_stats.Constraint_unexpanded_count 2088
_NOE_completeness_stats.Constraint_count 2088
_NOE_completeness_stats.Constraint_exp_unfiltered_count 2436
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 16
_NOE_completeness_stats.Constraint_intraresidue_count 565
_NOE_completeness_stats.Constraint_surplus_count 190
_NOE_completeness_stats.Constraint_observed_count 1317
_NOE_completeness_stats.Constraint_expected_count 2263
_NOE_completeness_stats.Constraint_matched_count 1003
_NOE_completeness_stats.Constraint_unmatched_count 314
_NOE_completeness_stats.Constraint_exp_nonobs_count 1260
_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 506 698 384 55.0 0.9 .
medium-range 287 446 204 45.7 -0.0 .
long-range 524 1119 415 37.1 -0.9 .
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 0 0 0 0 0 0 0 0 0 0 . 0 . .
shell 2.00 2.50 190 143 0 6 60 45 22 6 3 1 . 0 75.3 75.3
shell 2.50 3.00 423 264 0 2 42 100 85 25 7 3 . 0 62.4 66.4
shell 3.00 3.50 630 288 0 0 9 69 131 57 16 6 . 0 45.7 55.9
shell 3.50 4.00 1020 308 0 0 0 43 115 105 40 5 . 0 30.2 44.3
shell 4.00 4.50 1644 216 0 0 0 6 55 109 43 2 . 1 13.1 31.2
shell 4.50 5.00 2293 76 0 0 0 0 10 35 26 5 . 0 3.3 20.9
shell 5.00 5.50 2875 19 0 0 0 0 1 5 12 1 . 0 0.7 14.5
shell 5.50 6.00 3250 3 0 0 0 0 0 0 3 0 . 0 0.1 10.7
shell 6.00 6.50 3661 0 0 0 0 0 0 0 0 0 . 0 0.0 8.2
shell 6.50 7.00 3902 0 0 0 0 0 0 0 0 0 . 0 0.0 6.6
shell 7.00 7.50 4443 0 0 0 0 0 0 0 0 0 . 0 0.0 5.4
shell 7.50 8.00 4787 0 0 0 0 0 0 0 0 0 . 0 0.0 4.5
shell 8.00 8.50 5447 0 0 0 0 0 0 0 0 0 . 0 0.0 3.8
shell 8.50 9.00 5681 0 0 0 0 0 0 0 0 0 . 0 0.0 3.3
sums . . 40246 1317 0 8 111 263 419 342 150 23 . 1 . .
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 0 2 0 0.0 -2.7 >sigma
1 2 ALA 3 0 4 0 0.0 -2.7 >sigma
1 3 MET 6 0 5 0 0.0 -2.7 >sigma
1 4 HIS 6 5 8 4 50.0 0.3 .
1 5 THR 4 8 8 6 75.0 1.9 >sigma
1 6 PHE 7 12 13 7 53.8 0.6 .
1 7 TYR 6 9 26 5 19.2 -1.6 >sigma
1 8 GLY 3 10 16 8 50.0 0.3 .
1 9 THR 4 15 19 10 52.6 0.5 .
1 10 ARG 7 19 19 13 68.4 1.5 >sigma
1 11 LEU 7 19 37 13 35.1 -0.6 .
1 12 LEU 7 4 8 3 37.5 -0.4 .
1 13 ASN 6 4 7 3 42.9 -0.1 .
1 14 PRO 5 13 20 9 45.0 0.0 .
1 15 LYS 7 16 22 11 50.0 0.3 .
1 16 PRO 5 12 18 11 61.1 1.0 >sigma
1 17 VAL 5 31 46 26 56.5 0.8 .
1 18 ASP 4 17 20 14 70.0 1.6 >sigma
1 19 PHE 7 49 62 38 61.3 1.0 >sigma
1 20 ALA 3 18 15 11 73.3 1.8 >sigma
1 21 LEU 7 24 59 22 37.3 -0.4 .
1 22 GLU 5 15 28 15 53.6 0.6 .
1 23 GLY 3 6 20 5 25.0 -1.2 >sigma
1 24 PRO 5 11 29 10 34.5 -0.6 .
1 25 GLN 7 3 8 3 37.5 -0.4 .
1 26 GLY 3 5 6 4 66.7 1.4 >sigma
1 27 PRO 5 6 11 5 45.5 0.1 .
1 28 VAL 5 12 29 9 31.0 -0.8 .
1 29 ARG 7 26 25 20 80.0 2.2 >sigma
1 30 LEU 7 31 55 25 45.5 0.1 .
1 31 SER 4 15 17 11 64.7 1.3 >sigma
1 32 GLN 7 10 16 6 37.5 -0.4 .
1 33 PHE 7 11 33 10 30.3 -0.9 .
1 34 GLN 7 13 17 9 52.9 0.5 .
1 35 ASP 4 6 13 6 46.2 0.1 .
1 36 LYS 7 13 29 12 41.4 -0.2 .
1 37 VAL 5 19 46 14 30.4 -0.9 .
1 38 VAL 5 30 44 20 45.5 0.1 .
1 39 LEU 7 27 50 21 42.0 -0.1 .
1 40 LEU 7 45 51 33 64.7 1.3 >sigma
1 41 PHE 7 27 46 19 41.3 -0.2 .
1 42 PHE 7 24 55 20 36.4 -0.5 .
1 43 GLY 3 7 12 4 33.3 -0.7 .
1 44 PHE 7 6 17 3 17.6 -1.6 >sigma
1 45 THR 4 8 26 6 23.1 -1.3 >sigma
1 46 ARG 7 1 8 1 12.5 -2.0 >sigma
1 47 CYS 4 5 15 3 20.0 -1.5 >sigma
1 48 PRO 5 6 11 5 45.5 0.1 .
1 49 ASP 4 10 15 8 53.3 0.6 .
1 50 VAL 5 17 28 12 42.9 -0.1 .
1 51 CYS 4 4 24 3 12.5 -2.0 >sigma
1 52 PRO 5 10 26 9 34.6 -0.6 .
1 53 THR 4 11 15 9 60.0 1.0 .
1 54 THR 4 17 32 16 50.0 0.3 .
1 55 LEU 7 29 59 22 37.3 -0.4 .
1 56 LEU 7 24 38 20 52.6 0.5 .
1 57 ALA 3 20 25 16 64.0 1.2 >sigma
1 58 LEU 7 28 52 21 40.4 -0.2 .
1 59 LYS 7 20 56 16 28.6 -1.0 .
1 60 ARG 7 13 28 12 42.9 -0.1 .
1 61 ALA 3 19 26 16 61.5 1.1 >sigma
1 62 TYR 6 20 35 17 48.6 0.3 .
1 63 GLU 5 9 20 7 35.0 -0.6 .
1 64 LYS 7 8 21 5 23.8 -1.3 >sigma
1 65 LEU 7 21 36 15 41.7 -0.2 .
1 66 PRO 5 17 18 9 50.0 0.3 .
1 67 PRO 5 3 13 2 15.4 -1.8 >sigma
1 68 LYS 7 7 17 5 29.4 -0.9 .
1 69 ALA 3 25 26 18 69.2 1.5 >sigma
1 70 GLN 7 12 23 11 47.8 0.2 .
1 71 GLU 5 11 15 7 46.7 0.1 .
1 72 ARG 7 20 33 17 51.5 0.4 .
1 73 VAL 5 16 38 11 28.9 -1.0 .
1 74 GLN 7 12 15 7 46.7 0.1 .
1 75 VAL 5 31 42 21 50.0 0.3 .
1 76 ILE 6 44 51 32 62.7 1.1 >sigma
1 77 PHE 7 27 46 23 50.0 0.3 .
1 78 VAL 5 35 42 25 59.5 0.9 .
1 79 SER 4 10 20 5 25.0 -1.2 >sigma
1 80 VAL 5 23 33 15 45.5 0.1 .
1 81 ASP 4 5 17 4 23.5 -1.3 >sigma
1 82 PRO 5 6 23 5 21.7 -1.4 >sigma
1 83 GLU 5 3 12 3 25.0 -1.2 >sigma
1 84 ARG 7 2 10 2 20.0 -1.5 >sigma
1 85 ASP 4 9 18 5 27.8 -1.0 >sigma
1 86 PRO 5 17 19 10 52.6 0.5 .
1 87 PRO 5 19 38 15 39.5 -0.3 .
1 88 GLU 5 18 24 14 58.3 0.9 .
1 89 VAL 5 27 32 20 62.5 1.1 >sigma
1 90 ALA 3 25 31 21 67.7 1.4 >sigma
1 91 ASP 4 18 28 18 64.3 1.2 >sigma
1 92 ARG 7 12 18 10 55.6 0.7 .
1 93 TYR 6 15 34 12 35.3 -0.6 .
1 94 ALA 3 23 32 22 68.8 1.5 >sigma
1 95 LYS 7 15 27 10 37.0 -0.5 .
1 96 ALA 3 12 11 6 54.5 0.6 .
1 97 PHE 7 23 52 17 32.7 -0.7 .
1 98 HIS 6 14 29 9 31.0 -0.8 .
1 99 PRO 5 5 13 5 38.5 -0.4 .
1 100 SER 4 8 10 6 60.0 1.0 .
1 101 PHE 7 25 52 19 36.5 -0.5 .
1 102 LEU 7 29 39 18 46.2 0.1 .
1 103 GLY 3 16 24 14 58.3 0.9 .
1 104 LEU 7 25 62 20 32.3 -0.7 .
1 105 SER 4 19 27 16 59.3 0.9 .
1 106 GLY 3 12 19 11 57.9 0.8 .
1 107 SER 4 11 12 8 66.7 1.4 >sigma
1 108 PRO 5 9 19 7 36.8 -0.5 .
1 109 GLU 5 11 14 9 64.3 1.2 >sigma
1 110 ALA 3 20 22 13 59.1 0.9 .
1 111 VAL 5 18 41 14 34.1 -0.6 .
1 112 ARG 7 12 24 12 50.0 0.3 .
1 113 GLU 5 13 17 7 41.2 -0.2 .
1 114 ALA 3 22 34 18 52.9 0.5 .
1 115 ALA 3 19 32 16 50.0 0.3 .
1 116 GLN 7 9 20 9 45.0 0.0 .
1 117 THR 4 17 24 15 62.5 1.1 >sigma
1 118 PHE 7 25 70 24 34.3 -0.6 .
1 119 GLY 3 7 10 3 30.0 -0.9 .
1 120 VAL 5 25 47 22 46.8 0.2 .
1 121 PHE 7 13 17 10 58.8 0.9 .
1 122 TYR 6 18 29 14 48.3 0.2 .
1 123 GLN 7 8 13 7 53.8 0.6 .
1 124 LYS 7 8 23 7 30.4 -0.9 .
1 125 SER 4 8 8 7 87.5 2.7 >sigma
1 126 GLN 7 6 12 5 41.7 -0.2 .
1 127 TYR 6 4 10 3 30.0 -0.9 .
1 128 ARG 7 5 8 4 50.0 0.3 .
1 129 GLY 3 8 8 6 75.0 1.9 >sigma
1 130 PRO 5 3 6 2 33.3 -0.7 .
1 131 GLY 3 1 7 1 14.3 -1.9 >sigma
1 132 GLU 5 7 9 6 66.7 1.4 >sigma
1 133 TYR 6 9 23 5 21.7 -1.4 >sigma
1 134 LEU 7 6 14 3 21.4 -1.4 >sigma
1 135 VAL 5 19 23 8 34.8 -0.6 .
1 136 ASP 4 8 10 7 70.0 1.6 >sigma
1 137 HIS 6 13 21 10 47.6 0.2 .
1 138 THR 4 17 25 17 68.0 1.5 >sigma
1 139 ALA 3 7 14 5 35.7 -0.5 .
1 140 THR 4 14 26 11 42.3 -0.1 .
1 141 THR 4 18 34 16 47.1 0.2 .
1 142 PHE 7 24 55 17 30.9 -0.8 .
1 143 VAL 5 26 51 20 39.2 -0.3 .
1 144 VAL 5 35 42 22 52.4 0.5 .
1 145 LYS 7 23 38 16 42.1 -0.1 .
1 146 GLU 5 9 16 5 31.3 -0.8 .
1 147 GLY 3 7 16 6 37.5 -0.4 .
1 148 ARG 7 27 35 16 45.7 0.1 .
1 149 LEU 7 35 55 27 49.1 0.3 .
1 150 VAL 5 26 39 16 41.0 -0.2 .
1 151 LEU 7 41 62 29 46.8 0.2 .
1 152 LEU 7 26 43 21 48.8 0.3 .
1 153 TYR 6 28 53 26 49.1 0.3 .
1 154 SER 4 7 18 6 33.3 -0.7 .
1 155 PRO 5 9 25 8 32.0 -0.8 .
1 156 ASP 4 10 12 7 58.3 0.9 .
1 157 LYS 7 9 36 7 19.4 -1.5 >sigma
1 158 ALA 3 15 30 13 43.3 -0.1 .
1 159 GLU 5 15 21 9 42.9 -0.1 .
1 160 ALA 3 18 18 13 72.2 1.7 >sigma
1 161 THR 4 10 26 10 38.5 -0.4 .
1 162 ASP 4 11 12 9 75.0 1.9 >sigma
1 163 ARG 7 11 24 9 37.5 -0.4 .
1 164 VAL 5 27 43 24 55.8 0.7 .
1 165 VAL 5 25 42 20 47.6 0.2 .
1 166 ALA 3 17 20 13 65.0 1.3 >sigma
1 167 ASP 4 13 16 8 50.0 0.3 .
1 168 LEU 7 17 40 12 30.0 -0.9 .
1 169 GLN 7 15 24 11 45.8 0.1 .
1 170 ALA 3 11 15 7 46.7 0.1 .
1 171 LEU 7 9 35 5 14.3 -1.9 >sigma
1 172 LEU 7 12 18 6 33.3 -0.7 .
stop_
save_