Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
645949 | 6tr8 RC | 28052 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_6tr8
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 20
_NOE_completeness_stats.Residue_count 157
_NOE_completeness_stats.Total_atom_count 2076
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 716
_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 50.8
_NOE_completeness_stats.Constraint_unexpanded_count 2321
_NOE_completeness_stats.Constraint_count 2321
_NOE_completeness_stats.Constraint_exp_unfiltered_count 1890
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 6
_NOE_completeness_stats.Constraint_intraresidue_count 458
_NOE_completeness_stats.Constraint_surplus_count 168
_NOE_completeness_stats.Constraint_observed_count 1689
_NOE_completeness_stats.Constraint_expected_count 1756
_NOE_completeness_stats.Constraint_matched_count 892
_NOE_completeness_stats.Constraint_unmatched_count 797
_NOE_completeness_stats.Constraint_exp_nonobs_count 864
_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 558 585 309 52.8 0.4 .
medium-range 384 357 192 53.8 0.6 .
long-range 747 814 391 48.0 -1.0 >sigma
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 30 25 0 4 11 5 3 2 0 0 . 0 83.3 83.3
shell 2.00 2.50 228 170 0 21 83 44 18 4 0 0 . 0 74.6 75.6
shell 2.50 3.00 294 201 0 5 66 77 39 12 2 0 . 0 68.4 71.7
shell 3.00 3.50 434 193 0 0 27 72 63 25 4 2 . 0 44.5 59.7
shell 3.50 4.00 770 303 0 1 4 85 149 53 9 2 . 0 39.4 50.8
shell 4.00 4.50 1171 351 0 0 0 9 132 155 42 12 . 1 30.0 42.5
shell 4.50 5.00 1623 259 0 0 0 2 11 120 95 29 . 2 16.0 33.0
shell 5.00 5.50 1819 146 0 0 0 0 1 9 77 59 . 0 8.0 25.9
shell 5.50 6.00 2198 37 0 0 0 0 0 1 16 20 . 0 1.7 19.7
shell 6.00 6.50 2368 4 0 0 0 0 0 0 4 0 . 0 0.2 15.4
shell 6.50 7.00 2756 0 0 0 0 0 0 0 0 0 . 0 0.0 12.3
shell 7.00 7.50 2921 0 0 0 0 0 0 0 0 0 . 0 0.0 10.2
shell 7.50 8.00 3125 0 0 0 0 0 0 0 0 0 . 0 0.0 8.6
shell 8.00 8.50 3442 0 0 0 0 0 0 0 0 0 . 0 0.0 7.3
shell 8.50 9.00 3578 0 0 0 0 0 0 0 0 0 . 0 0.0 6.3
sums . . 26757 1689 0 31 191 294 416 381 249 124 . 3 . .
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 21 MET 6 0 5 0 0.0 -2.1 >sigma
1 22 THR 4 0 9 0 0.0 -2.1 >sigma
1 23 ASN 6 30 25 14 56.0 0.4 .
1 24 PHE 7 35 40 20 50.0 0.1 .
1 25 LYS 7 29 24 12 50.0 0.1 .
1 26 LEU 7 29 26 17 65.4 0.8 .
1 27 ILE 6 69 50 36 72.0 1.2 >sigma
1 28 THR 4 23 18 12 66.7 0.9 .
1 29 ASP 4 20 12 8 66.7 0.9 .
1 30 THR 4 28 23 19 82.6 1.6 >sigma
1 31 GLU 5 44 42 25 59.5 0.6 .
1 32 TRP 10 79 63 41 65.1 0.8 .
1 33 ARG 7 39 29 20 69.0 1.0 >sigma
1 34 GLN 7 32 25 17 68.0 1.0 .
1 35 ARG 7 31 47 15 31.9 -0.7 .
1 36 LEU 7 50 62 26 41.9 -0.2 .
1 37 SER 4 23 25 11 44.0 -0.1 .
1 38 SER 4 6 10 2 20.0 -1.2 >sigma
1 39 GLU 5 32 33 16 48.5 0.1 .
1 40 GLU 5 41 50 26 52.0 0.2 .
1 41 TYR 6 52 42 21 50.0 0.1 .
1 42 ARG 7 28 32 15 46.9 0.0 .
1 43 VAL 5 63 61 42 68.9 1.0 >sigma
1 44 LEU 7 50 54 31 57.4 0.5 .
1 45 ARG 7 24 20 10 50.0 0.1 .
1 46 GLU 5 17 21 9 42.9 -0.2 .
1 47 ALA 3 19 21 10 47.6 0.0 .
1 48 GLY 3 21 19 13 68.4 1.0 .
1 49 THR 4 12 17 8 47.1 0.0 .
1 50 GLU 5 25 25 9 36.0 -0.5 .
1 51 ALA 3 21 15 9 60.0 0.6 .
1 52 PRO 5 20 20 12 60.0 0.6 .
1 53 HIS 6 13 13 10 76.9 1.4 >sigma
1 54 THR 4 10 14 6 42.9 -0.2 .
1 55 GLY 3 11 12 6 50.0 0.1 .
1 56 GLU 5 13 12 7 58.3 0.5 .
1 57 TYR 6 13 13 9 69.2 1.0 >sigma
1 58 THR 4 6 13 5 38.5 -0.4 .
1 59 ASN 6 0 7 0 0.0 -2.1 >sigma
1 60 THR 4 0 12 0 0.0 -2.1 >sigma
1 61 THR 4 2 8 2 25.0 -1.0 .
1 62 THR 4 22 32 17 53.1 0.3 .
1 63 GLU 5 13 13 6 46.2 -0.0 .
1 64 GLY 3 23 21 13 61.9 0.7 .
1 65 ILE 6 51 54 30 55.6 0.4 .
1 66 TYR 6 44 41 22 53.7 0.3 .
1 67 SER 4 48 29 24 82.8 1.6 >sigma
1 68 CYS 4 45 33 27 81.8 1.6 >sigma
1 69 ARG 7 18 27 7 25.9 -1.0 .
1 70 ALA 3 30 31 20 64.5 0.8 .
1 71 CYS 4 13 20 7 35.0 -0.5 .
1 72 GLY 3 19 16 6 37.5 -0.4 .
1 73 THR 4 41 38 25 65.8 0.9 .
1 74 GLU 5 27 35 16 45.7 -0.1 .
1 75 LEU 7 76 54 31 57.4 0.5 .
1 76 PHE 7 33 57 15 26.3 -0.9 .
1 77 ARG 7 42 49 23 46.9 0.0 .
1 78 SER 4 15 19 6 31.6 -0.7 .
1 79 THR 4 19 24 11 45.8 -0.0 .
1 80 GLU 5 21 25 10 40.0 -0.3 .
1 81 LYS 7 14 29 7 24.1 -1.0 >sigma
1 82 PHE 7 7 15 4 26.7 -0.9 .
1 83 ASN 6 0 8 0 0.0 -2.1 >sigma
1 84 SER 4 0 7 0 0.0 -2.1 >sigma
1 85 HIS 6 0 8 0 0.0 -2.1 >sigma
1 86 CYS 4 0 8 0 0.0 -2.1 >sigma
1 87 GLY 3 0 10 0 0.0 -2.1 >sigma
1 88 TRP 10 4 11 2 18.2 -1.3 >sigma
1 89 PRO 5 0 13 0 0.0 -2.1 >sigma
1 90 SER 4 6 12 3 25.0 -1.0 .
1 91 PHE 7 21 43 10 23.3 -1.1 >sigma
1 92 PHE 7 28 35 9 25.7 -1.0 .
1 93 SER 4 22 20 12 60.0 0.6 .
1 94 PRO 5 31 34 17 50.0 0.1 .
1 95 LEU 7 55 50 25 50.0 0.1 .
1 96 ALA 3 24 16 9 56.3 0.4 .
1 97 GLY 3 10 17 4 23.5 -1.1 >sigma
1 98 ASP 4 24 21 10 47.6 0.0 .
1 99 LYS 7 48 61 30 49.2 0.1 .
1 100 VAL 5 73 54 36 66.7 0.9 .
1 101 ILE 6 54 43 32 74.4 1.3 >sigma
1 102 GLU 5 30 28 20 71.4 1.1 >sigma
1 103 ARG 7 21 23 13 56.5 0.4 .
1 104 THR 4 19 16 11 68.8 1.0 >sigma
1 105 ASP 4 22 13 9 69.2 1.0 >sigma
1 106 THR 4 17 12 8 66.7 0.9 .
1 107 SER 4 5 11 4 36.4 -0.5 .
1 108 HIS 6 0 10 0 0.0 -2.1 >sigma
1 109 GLY 3 2 9 1 11.1 -1.6 >sigma
1 110 MET 6 12 15 6 40.0 -0.3 .
1 111 VAL 5 35 27 20 74.1 1.2 >sigma
1 112 ARG 7 19 18 10 55.6 0.4 .
1 113 THR 4 31 24 18 75.0 1.3 >sigma
1 114 GLU 5 10 21 4 19.0 -1.3 >sigma
1 115 VAL 5 53 54 30 55.6 0.4 .
1 116 ILE 6 59 53 33 62.3 0.7 .
1 117 CYS 4 42 29 20 69.0 1.0 >sigma
1 118 ALA 3 38 28 20 71.4 1.1 >sigma
1 119 ASN 6 26 20 12 60.0 0.6 .
1 120 CYS 4 25 21 10 47.6 0.0 .
1 121 GLU 5 15 19 8 42.1 -0.2 .
1 122 SER 4 32 32 15 46.9 0.0 .
1 123 HIS 6 31 29 17 58.6 0.5 .
1 124 LEU 7 25 54 15 27.8 -0.9 .
1 125 GLY 3 21 22 12 54.5 0.4 .
1 126 HIS 6 24 20 12 60.0 0.6 .
1 127 VAL 5 62 50 35 70.0 1.1 >sigma
1 128 PHE 7 10 16 5 31.3 -0.7 .
1 129 ALA 3 16 15 8 53.3 0.3 .
1 130 GLY 3 13 11 7 63.6 0.8 .
1 131 GLU 5 5 21 4 19.0 -1.3 >sigma
1 132 GLY 3 2 10 2 20.0 -1.2 >sigma
1 133 TYR 6 11 18 5 27.8 -0.9 .
1 134 ASP 4 14 5 4 80.0 1.5 >sigma
1 135 THR 4 31 23 14 60.9 0.6 .
1 136 PRO 5 18 13 10 76.9 1.4 >sigma
1 137 THR 4 36 25 18 72.0 1.2 >sigma
1 138 ASP 4 17 18 8 44.4 -0.1 .
1 139 LEU 7 52 37 23 62.2 0.7 .
1 140 ARG 7 8 27 5 18.5 -1.3 >sigma
1 141 TYR 6 53 58 28 48.3 0.1 .
1 142 CYS 4 14 13 5 38.5 -0.4 .
1 143 ILE 6 34 51 22 43.1 -0.2 .
1 144 ASN 6 9 11 4 36.4 -0.5 .
1 145 SER 4 0 7 0 0.0 -2.1 >sigma
1 146 VAL 5 44 40 20 50.0 0.1 .
1 147 CYS 4 5 16 4 25.0 -1.0 .
1 148 LEU 7 42 41 23 56.1 0.4 .
1 149 THR 4 30 24 17 70.8 1.1 >sigma
1 150 LEU 7 41 37 16 43.2 -0.2 .
1 151 ILE 6 39 33 22 66.7 0.9 .
1 152 PRO 5 18 18 11 61.1 0.7 .
1 153 ALA 3 30 22 17 77.3 1.4 >sigma
1 154 GLU 5 13 18 8 44.4 -0.1 .
1 155 GLU 5 10 17 9 52.9 0.3 .
1 156 SER 4 6 7 5 71.4 1.1 >sigma
stop_
save_