Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
561370 | 3zgp RC | 18911 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_3zgp
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 20
_NOE_completeness_stats.Residue_count 130
_NOE_completeness_stats.Total_atom_count 2022
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 687
_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 23.2
_NOE_completeness_stats.Constraint_unexpanded_count 1555
_NOE_completeness_stats.Constraint_count 1555
_NOE_completeness_stats.Constraint_exp_unfiltered_count 2693
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 7
_NOE_completeness_stats.Constraint_intraresidue_count 419
_NOE_completeness_stats.Constraint_surplus_count 3
_NOE_completeness_stats.Constraint_observed_count 1126
_NOE_completeness_stats.Constraint_expected_count 2691
_NOE_completeness_stats.Constraint_matched_count 625
_NOE_completeness_stats.Constraint_unmatched_count 501
_NOE_completeness_stats.Constraint_exp_nonobs_count 2066
_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 641 658 346 52.6 1.0 >sigma
medium-range 124 459 78 17.0 -0.4 .
long-range 361 1574 201 12.8 -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 2.00 171 57 0 2 3 17 18 10 6 1 . 0 33.3 33.3
shell 2.00 2.50 361 136 0 0 7 50 54 15 7 2 . 1 37.7 36.3
shell 2.50 3.00 405 101 0 0 4 15 43 20 14 3 . 2 24.9 31.4
shell 3.00 3.50 705 157 0 0 1 15 64 30 23 21 . 3 22.3 27.5
shell 3.50 4.00 1049 174 0 0 0 8 44 48 51 21 . 2 16.6 23.2
shell 4.00 4.50 1582 217 0 0 1 3 28 58 65 49 . 13 13.7 19.7
shell 4.50 5.00 1948 136 0 0 1 0 11 28 47 33 . 16 7.0 15.7
shell 5.00 5.50 2215 56 0 0 0 0 13 8 14 18 . 3 2.5 12.3
shell 5.50 6.00 2609 40 0 0 0 3 7 4 12 11 . 3 1.5 9.7
shell 6.00 6.50 2921 17 0 0 0 0 4 4 4 4 . 1 0.6 7.8
shell 6.50 7.00 3308 10 0 0 0 0 4 2 2 2 . 0 0.3 6.4
shell 7.00 7.50 3615 2 0 0 0 0 0 0 1 1 . 0 0.1 5.3
shell 7.50 8.00 3877 2 0 0 0 0 1 0 0 1 . 0 0.1 4.5
shell 8.00 8.50 4246 5 0 0 0 2 2 0 1 0 . 0 0.1 3.8
shell 8.50 9.00 4437 4 0 0 0 1 0 1 2 0 . 0 0.1 3.3
sums . . 33449 1114 0 2 17 114 293 228 249 167 . 44 . .
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 -2.1 >sigma
1 2 HIS 6 6 27 4 14.8 -0.9 .
1 3 MET 6 14 26 8 30.8 0.4 .
1 4 GLU 5 13 13 7 53.8 2.3 >sigma
1 5 ASP 4 16 17 6 35.3 0.8 .
1 6 THR 4 42 36 18 50.0 2.0 >sigma
1 7 TYR 6 23 70 13 18.6 -0.6 .
1 8 ILE 6 22 98 9 9.2 -1.3 >sigma
1 9 GLU 5 27 55 17 30.9 0.4 .
1 10 VAL 5 19 86 14 16.3 -0.8 .
1 11 ASP 4 16 34 8 23.5 -0.2 .
1 12 LEU 7 20 76 10 13.2 -1.0 >sigma
1 13 GLU 5 21 28 13 46.4 1.7 >sigma
1 14 ASN 6 15 28 9 32.1 0.5 .
1 15 GLN 7 14 40 7 17.5 -0.7 .
1 16 HIS 6 20 40 13 32.5 0.6 .
1 17 MET 6 38 79 19 24.1 -0.1 .
1 18 TRP 10 35 68 19 27.9 0.2 .
1 19 TYR 6 37 103 26 25.2 -0.0 .
1 20 TYR 6 31 55 15 27.3 0.1 .
1 21 LYS 7 25 52 16 30.8 0.4 .
1 22 ASP 4 14 22 8 36.4 0.9 .
1 23 GLY 3 17 19 9 47.4 1.8 >sigma
1 24 LYS 7 20 26 9 34.6 0.7 .
1 25 VAL 5 40 41 19 46.3 1.7 >sigma
1 26 ALA 3 32 36 19 52.8 2.2 >sigma
1 27 LEU 7 24 87 20 23.0 -0.2 .
1 28 GLU 5 18 26 13 50.0 2.0 >sigma
1 29 THR 4 26 48 18 37.5 1.0 .
1 30 ASP 4 16 20 6 30.0 0.4 .
1 31 ILE 6 36 89 22 24.7 -0.1 .
1 32 VAL 5 23 70 16 22.9 -0.2 .
1 33 SER 4 9 40 6 15.0 -0.9 .
1 34 GLY 3 5 17 3 17.6 -0.7 .
1 35 LYS 7 10 45 5 11.1 -1.2 >sigma
1 36 PRO 5 13 38 9 23.7 -0.2 .
1 37 THR 4 14 24 9 37.5 1.0 .
1 38 THR 4 14 25 8 32.0 0.5 .
1 39 PRO 5 13 13 6 46.2 1.7 >sigma
1 40 THR 4 14 34 8 23.5 -0.2 .
1 41 PRO 5 14 32 9 28.1 0.2 .
1 42 ALA 3 14 38 9 23.7 -0.2 .
1 43 GLY 3 8 13 4 30.8 0.4 .
1 44 VAL 5 10 28 6 21.4 -0.3 .
1 45 PHE 7 16 74 7 9.5 -1.3 >sigma
1 46 TYR 6 11 49 7 14.3 -0.9 .
1 47 VAL 5 12 72 7 9.7 -1.3 >sigma
1 48 TRP 10 4 30 3 10.0 -1.3 >sigma
1 49 ASN 6 7 31 4 12.9 -1.0 >sigma
1 50 LYS 7 14 71 8 11.3 -1.2 >sigma
1 51 GLU 5 16 51 11 21.6 -0.3 .
1 52 GLU 5 11 25 6 24.0 -0.1 .
1 53 ASP 4 10 12 4 33.3 0.6 .
1 54 ALA 3 15 28 8 28.6 0.2 .
1 55 THR 4 21 34 11 32.4 0.5 .
1 56 LEU 7 38 57 22 38.6 1.1 >sigma
1 57 LYS 7 13 37 7 18.9 -0.6 .
1 58 GLY 3 10 11 6 54.5 2.4 >sigma
1 59 THR 4 15 25 5 20.0 -0.5 .
1 60 ASN 6 13 33 7 21.2 -0.4 .
1 61 ASP 4 9 9 3 33.3 0.6 .
1 62 ASP 4 17 17 10 58.8 2.7 >sigma
1 63 GLY 3 11 16 5 31.3 0.5 .
1 64 THR 4 12 23 9 39.1 1.1 >sigma
1 65 PRO 5 11 17 6 35.3 0.8 .
1 66 TYR 6 17 34 6 17.6 -0.7 .
1 67 GLU 5 9 31 6 19.4 -0.5 .
1 68 SER 4 17 31 12 38.7 1.1 >sigma
1 69 PRO 5 14 19 7 36.8 0.9 .
1 70 VAL 5 48 65 29 44.6 1.5 >sigma
1 71 ASN 6 13 27 7 25.9 0.0 .
1 72 TYR 6 13 62 8 12.9 -1.0 >sigma
1 73 TRP 10 27 81 18 22.2 -0.3 .
1 74 MET 6 31 77 14 18.2 -0.6 .
1 75 PRO 5 2 33 1 3.0 -1.8 >sigma
1 76 ILE 6 30 78 16 20.5 -0.4 .
1 77 ASP 4 2 19 2 10.5 -1.2 >sigma
1 78 TRP 10 0 19 0 0.0 -2.1 >sigma
1 79 THR 4 2 23 1 4.3 -1.7 >sigma
1 80 GLY 3 7 8 1 12.5 -1.1 >sigma
1 81 VAL 5 13 56 5 8.9 -1.4 >sigma
1 82 GLY 3 13 34 7 20.6 -0.4 .
1 83 ILE 6 19 86 9 10.5 -1.2 >sigma
1 84 HIS 6 30 54 21 38.9 1.1 >sigma
1 85 ASP 4 19 40 8 20.0 -0.5 .
1 86 SER 4 13 27 6 22.2 -0.3 .
1 87 ASP 4 15 20 5 25.0 -0.1 .
1 88 TRP 10 23 39 16 41.0 1.3 >sigma
1 89 GLN 7 20 46 8 17.4 -0.7 .
1 90 PRO 5 13 14 7 50.0 2.0 >sigma
1 91 GLU 5 19 40 11 27.5 0.1 .
1 92 TYR 6 15 44 10 22.7 -0.2 .
1 93 GLY 3 16 16 5 31.3 0.5 .
1 94 GLY 3 9 7 2 28.6 0.2 .
1 95 ASP 4 15 23 7 30.4 0.4 .
1 96 LEU 7 25 70 11 15.7 -0.8 .
1 97 TRP 10 35 72 19 26.4 0.1 .
1 98 LYS 7 23 53 16 30.2 0.4 .
1 99 THR 4 15 20 11 55.0 2.4 >sigma
1 100 ARG 7 23 51 15 29.4 0.3 .
1 101 GLY 3 14 26 9 34.6 0.7 .
1 102 SER 4 8 13 3 23.1 -0.2 .
1 103 HIS 6 9 20 5 25.0 -0.1 .
1 104 GLY 3 8 14 4 28.6 0.2 .
1 105 CYS 4 6 26 3 11.5 -1.2 >sigma
1 106 ILE 6 17 90 8 8.9 -1.4 >sigma
1 107 ASN 6 14 34 6 17.6 -0.7 .
1 108 THR 4 18 48 7 14.6 -0.9 .
1 109 PRO 5 16 47 9 19.1 -0.5 .
1 110 PRO 5 12 25 5 20.0 -0.5 .
1 111 SER 4 12 19 5 26.3 0.1 .
1 112 VAL 5 21 66 13 19.7 -0.5 .
1 113 MET 6 32 82 19 23.2 -0.2 .
1 114 LYS 7 22 44 11 25.0 -0.1 .
1 115 GLU 5 19 45 11 24.4 -0.1 .
1 116 LEU 7 39 104 26 25.0 -0.1 .
1 117 PHE 7 28 68 16 23.5 -0.2 .
1 118 GLY 3 15 16 6 37.5 1.0 .
1 119 MET 6 33 66 15 22.7 -0.2 .
1 120 VAL 5 32 79 20 25.3 -0.0 .
1 121 GLU 5 14 22 5 22.7 -0.2 .
1 122 LYS 7 12 36 4 11.1 -1.2 >sigma
1 123 GLY 3 10 11 5 45.5 1.6 >sigma
1 124 THR 4 15 49 10 20.4 -0.4 .
1 125 PRO 5 12 54 10 18.5 -0.6 .
1 126 VAL 5 11 78 6 7.7 -1.5 >sigma
1 127 LEU 7 20 70 13 18.6 -0.6 .
1 128 VAL 5 16 78 8 10.3 -1.3 >sigma
1 129 PHE 7 18 47 13 27.7 0.2 .
stop_
save_