Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
621733 | 5m9d RC | 34058 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_5m9d
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 20
_NOE_completeness_stats.Residue_count 158
_NOE_completeness_stats.Total_atom_count 2519
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 868
_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 49.7
_NOE_completeness_stats.Constraint_unexpanded_count 3356
_NOE_completeness_stats.Constraint_count 3356
_NOE_completeness_stats.Constraint_exp_unfiltered_count 2847
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 0
_NOE_completeness_stats.Constraint_intraresidue_count 747
_NOE_completeness_stats.Constraint_surplus_count 170
_NOE_completeness_stats.Constraint_observed_count 2439
_NOE_completeness_stats.Constraint_expected_count 2706
_NOE_completeness_stats.Constraint_matched_count 1345
_NOE_completeness_stats.Constraint_unmatched_count 1094
_NOE_completeness_stats.Constraint_exp_nonobs_count 1361
_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 737 779 428 54.9 0.5 .
medium-range 927 802 446 55.6 0.6 .
long-range 775 1013 471 46.5 0.3 .
intermolecular 0 112 0 0.0 -1.4 >sigma
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 23 20 1 3 4 7 4 1 0 0 . 0 87.0 87.0
shell 2.00 2.50 250 184 1 17 59 64 27 10 6 0 . 0 73.6 74.7
shell 2.50 3.00 567 381 0 10 97 147 77 39 10 1 . 0 67.2 69.6
shell 3.00 3.50 668 319 0 2 39 93 114 55 15 1 . 0 47.8 59.9
shell 3.50 4.00 1198 441 0 0 7 86 191 118 33 6 . 0 36.8 49.7
shell 4.00 4.50 1660 418 0 0 0 11 114 197 78 18 . 0 25.2 40.4
shell 4.50 5.00 2436 377 0 0 0 2 19 128 172 56 . 0 15.5 31.5
shell 5.00 5.50 2927 235 0 0 0 1 2 20 101 111 . 0 8.0 24.4
shell 5.50 6.00 3309 56 0 0 0 0 1 2 18 35 . 0 1.7 18.6
shell 6.00 6.50 3649 7 0 0 0 0 0 0 6 1 . 0 0.2 14.6
shell 6.50 7.00 4090 1 0 0 0 0 0 0 1 0 . 0 0.0 11.7
shell 7.00 7.50 4396 0 0 0 0 0 0 0 0 0 . 0 0.0 9.7
shell 7.50 8.00 5053 0 0 0 0 0 0 0 0 0 . 0 0.0 8.1
shell 8.00 8.50 5542 0 0 0 0 0 0 0 0 0 . 0 0.0 6.8
shell 8.50 9.00 5848 0 0 0 0 0 0 0 0 0 . 0 0.0 5.9
sums . . 41616 2439 2 32 206 411 549 570 440 229 . 0 . .
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 0 4 0 0.0 -2.3 >sigma
1 2 ALA 3 4 8 1 12.5 -1.7 >sigma
1 3 PHE 7 17 18 7 38.9 -0.3 .
1 4 SER 4 0 7 0 0.0 -2.3 >sigma
1 5 SER 4 0 9 0 0.0 -2.3 >sigma
1 6 GLU 5 10 17 5 29.4 -0.8 .
1 7 GLN 7 22 28 13 46.4 0.0 .
1 8 PHE 7 79 75 46 61.3 0.8 .
1 9 THR 4 39 33 17 51.5 0.3 .
1 10 THR 4 28 21 11 52.4 0.3 .
1 11 LYS 7 45 51 20 39.2 -0.3 .
1 12 LEU 7 66 66 35 53.0 0.4 .
1 13 ASN 6 31 29 14 48.3 0.1 .
1 14 THR 4 14 12 7 58.3 0.6 .
1 15 LEU 7 51 63 23 36.5 -0.5 .
1 16 GLU 5 29 23 17 73.9 1.4 >sigma
1 17 ASP 4 17 20 10 50.0 0.2 .
1 18 SER 4 27 25 12 48.0 0.1 .
1 19 GLN 7 22 31 14 45.2 -0.0 .
1 20 GLU 5 14 20 11 55.0 0.5 .
1 21 SER 4 16 25 10 40.0 -0.3 .
1 22 ILE 6 65 68 38 55.9 0.5 .
1 23 SER 4 23 22 12 54.5 0.4 .
1 24 SER 4 19 17 10 58.8 0.7 .
1 25 ALA 3 35 29 19 65.5 1.0 .
1 26 SER 4 18 28 7 25.0 -1.0 >sigma
1 27 LYS 7 26 23 13 56.5 0.5 .
1 28 TRP 10 69 65 37 56.9 0.6 .
1 29 LEU 7 70 69 35 50.7 0.3 .
1 30 LEU 7 52 61 30 49.2 0.2 .
1 31 LEU 7 33 23 17 73.9 1.4 >sigma
1 32 GLN 7 40 47 25 53.2 0.4 .
1 33 TYR 6 37 32 22 68.8 1.2 >sigma
1 34 ARG 7 17 20 10 50.0 0.2 .
1 35 ASP 4 22 26 13 50.0 0.2 .
1 36 ALA 3 26 32 18 56.3 0.5 .
1 37 PRO 5 12 23 12 52.2 0.3 .
1 38 LYS 7 27 31 15 48.4 0.1 .
1 39 VAL 5 46 55 23 41.8 -0.2 .
1 40 ALA 3 37 34 22 64.7 0.9 .
1 41 GLU 5 14 21 10 47.6 0.1 .
1 42 MET 6 38 41 21 51.2 0.3 .
1 43 TRP 10 106 85 60 70.6 1.2 >sigma
1 44 LYS 7 44 54 31 57.4 0.6 .
1 45 GLU 5 24 26 15 57.7 0.6 .
1 46 TYR 6 49 52 29 55.8 0.5 .
1 47 MET 6 59 59 34 57.6 0.6 .
1 48 LEU 7 35 46 20 43.5 -0.1 .
1 49 ARG 7 29 29 15 51.7 0.3 .
1 50 PRO 5 12 12 6 50.0 0.2 .
1 51 SER 4 10 12 4 33.3 -0.6 .
1 52 VAL 5 45 42 24 57.1 0.6 .
1 53 ASN 6 37 33 21 63.6 0.9 .
1 54 THR 4 46 33 25 75.8 1.5 >sigma
1 55 ARG 7 23 26 13 50.0 0.2 .
1 56 ARG 7 35 54 21 38.9 -0.3 .
1 57 LYS 7 49 64 29 45.3 -0.0 .
1 58 LEU 7 45 53 25 47.2 0.1 .
1 59 LEU 7 44 58 24 41.4 -0.2 .
1 60 GLY 3 39 26 18 69.2 1.2 >sigma
1 61 LEU 7 68 72 39 54.2 0.4 .
1 62 TYR 6 47 53 25 47.2 0.1 .
1 63 LEU 7 63 74 38 51.4 0.3 .
1 64 MET 6 61 62 42 67.7 1.1 >sigma
1 65 ASN 6 35 43 25 58.1 0.6 .
1 66 HIS 6 30 33 17 51.5 0.3 .
1 67 VAL 5 65 62 38 61.3 0.8 .
1 68 VAL 5 58 64 36 56.3 0.5 .
1 69 GLN 7 39 53 24 45.3 -0.0 .
1 70 GLN 7 31 34 16 47.1 0.1 .
1 71 ALA 3 44 44 32 72.7 1.4 >sigma
1 72 LYS 7 33 52 21 40.4 -0.3 .
1 73 GLY 3 12 15 5 33.3 -0.6 .
1 74 GLN 7 31 39 20 51.3 0.3 .
1 75 LYS 7 15 26 9 34.6 -0.6 .
1 76 ILE 6 59 57 35 61.4 0.8 .
1 77 ILE 6 29 25 12 48.0 0.1 .
1 78 GLN 7 18 30 12 40.0 -0.3 .
1 79 PHE 7 48 76 26 34.2 -0.6 .
1 80 GLN 7 33 52 23 44.2 -0.1 .
1 81 ASP 4 22 20 9 45.0 -0.0 .
1 82 SER 4 24 30 14 46.7 0.0 .
1 83 PHE 7 79 68 44 64.7 0.9 .
1 84 GLY 3 29 26 14 53.8 0.4 .
1 85 LYS 7 39 27 15 55.6 0.5 .
1 86 VAL 5 59 46 30 65.2 1.0 .
1 87 ALA 3 54 40 30 75.0 1.5 >sigma
1 88 ALA 3 42 31 24 77.4 1.6 >sigma
1 89 GLU 5 21 20 13 65.0 1.0 .
1 90 VAL 5 56 60 35 58.3 0.6 .
1 91 LEU 7 47 78 28 35.9 -0.5 .
1 92 GLY 3 26 24 10 41.7 -0.2 .
1 93 ARG 7 31 31 13 41.9 -0.2 .
1 94 ILE 6 72 66 35 53.0 0.4 .
1 95 ASN 6 50 50 24 48.0 0.1 .
1 96 GLN 7 28 33 14 42.4 -0.2 .
1 97 GLU 5 22 21 10 47.6 0.1 .
1 98 PHE 7 93 83 60 72.3 1.3 >sigma
1 99 PRO 5 28 30 22 73.3 1.4 >sigma
1 100 ARG 7 14 19 8 42.1 -0.2 .
1 101 ASP 4 24 23 13 56.5 0.5 .
1 102 LEU 7 59 56 36 64.3 0.9 .
1 103 LYS 7 44 56 27 48.2 0.1 .
1 104 LYS 7 19 23 9 39.1 -0.3 .
1 105 LYS 7 25 26 8 30.8 -0.7 .
1 106 LEU 7 52 72 34 47.2 0.1 .
1 107 SER 4 27 20 15 75.0 1.5 >sigma
1 108 ARG 7 26 29 11 37.9 -0.4 .
1 109 VAL 5 53 57 24 42.1 -0.2 .
1 110 VAL 5 31 48 16 33.3 -0.6 .
1 111 ASN 6 30 24 10 41.7 -0.2 .
1 112 ILE 6 42 54 22 40.7 -0.2 .
1 113 LEU 7 47 68 26 38.2 -0.4 .
1 114 LYS 7 32 40 15 37.5 -0.4 .
1 115 GLU 5 22 19 13 68.4 1.1 >sigma
1 116 ARG 7 26 62 15 24.2 -1.1 >sigma
1 117 ASN 6 27 16 7 43.8 -0.1 .
1 118 ILE 6 76 77 49 63.6 0.9 .
1 119 PHE 7 60 65 33 50.8 0.3 .
1 120 SER 4 27 17 12 70.6 1.2 >sigma
1 121 LYS 7 22 16 12 75.0 1.5 >sigma
1 122 GLN 7 21 21 13 61.9 0.8 .
1 123 VAL 5 55 45 29 64.4 0.9 .
1 124 VAL 5 51 48 30 62.5 0.8 .
1 125 ASN 6 34 24 14 58.3 0.6 .
1 126 ASP 4 31 23 14 60.9 0.8 .
1 127 ILE 6 67 61 37 60.7 0.7 .
1 128 GLU 5 28 27 16 59.3 0.7 .
1 129 ARG 7 23 25 13 52.0 0.3 .
1 130 SER 4 30 26 16 61.5 0.8 .
1 131 LEU 7 35 60 18 30.0 -0.8 .
1 132 ALA 3 22 22 11 50.0 0.2 .
1 133 ALA 3 13 15 5 33.3 -0.6 .
1 134 ALA 3 19 31 10 32.3 -0.7 .
1 135 LEU 7 20 22 7 31.8 -0.7 .
1 136 GLU 5 14 12 6 50.0 0.2 .
1 137 HIS 6 1 8 1 12.5 -1.7 >sigma
1 138 HIS 6 0 3 0 0.0 -2.3 >sigma
2 1 THR 4 0 3 0 0.0 -2.3 >sigma
2 2 SER 4 0 11 0 0.0 -2.3 >sigma
2 3 PRO 5 0 12 0 0.0 -2.3 >sigma
2 5 TYR 6 0 34 0 0.0 -2.3 >sigma
2 7 PRO 5 0 32 0 0.0 -2.3 >sigma
2 8 THR 4 0 18 0 0.0 -2.3 >sigma
2 9 SER 4 0 8 0 0.0 -2.3 >sigma
2 10 PRO 5 0 21 0 0.0 -2.3 >sigma
2 12 TYR 6 0 33 0 0.0 -2.3 >sigma
2 14 PRO 5 0 4 0 0.0 -2.3 >sigma
2 15 THR 4 0 7 0 0.0 -2.3 >sigma
2 16 SER 4 0 3 0 0.0 -2.3 >sigma
stop_
save_