Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
569353 | 2mdt RC | 17298 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2mdt
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 20
_NOE_completeness_stats.Residue_count 119
_NOE_completeness_stats.Total_atom_count 1866
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 644
_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 59.1
_NOE_completeness_stats.Constraint_unexpanded_count 3149
_NOE_completeness_stats.Constraint_count 4790
_NOE_completeness_stats.Constraint_exp_unfiltered_count 2165
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 104
_NOE_completeness_stats.Constraint_intraresidue_count 1020
_NOE_completeness_stats.Constraint_surplus_count 601
_NOE_completeness_stats.Constraint_observed_count 3065
_NOE_completeness_stats.Constraint_expected_count 1824
_NOE_completeness_stats.Constraint_matched_count 1078
_NOE_completeness_stats.Constraint_unmatched_count 1987
_NOE_completeness_stats.Constraint_exp_nonobs_count 746
_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 800 521 369 70.8 1.0 .
medium-range 917 406 238 58.6 -0.2 .
long-range 1348 897 471 52.5 -0.8 .
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 14 9 0 1 0 7 0 0 0 1 . 0 64.3 64.3
shell 2.00 2.50 248 182 0 63 0 67 0 43 0 9 . 0 73.4 72.9
shell 2.50 3.00 353 235 0 61 0 94 0 57 0 23 . 0 66.6 69.3
shell 3.00 3.50 432 249 0 22 0 88 0 98 0 39 . 2 57.6 64.5
shell 3.50 4.00 777 403 0 29 0 96 0 157 0 115 . 6 51.9 59.1
shell 4.00 4.50 1258 503 0 16 0 80 0 206 0 180 . 21 40.0 51.3
shell 4.50 5.00 1679 433 0 7 0 43 0 128 0 231 . 24 25.8 42.3
shell 5.00 5.50 2026 404 0 3 0 36 0 106 0 215 . 44 19.9 35.6
shell 5.50 6.00 2267 278 0 2 0 9 0 69 0 141 . 57 12.3 29.8
shell 6.00 6.50 2431 210 0 1 0 1 0 59 0 86 . 63 8.6 25.3
shell 6.50 7.00 2887 86 0 0 0 1 0 18 0 46 . 21 3.0 20.8
shell 7.00 7.50 3156 42 0 0 0 1 0 5 0 25 . 11 1.3 17.3
shell 7.50 8.00 3469 28 0 0 0 0 0 2 0 16 . 10 0.8 14.6
shell 8.00 8.50 3518 3 0 0 0 0 0 0 0 2 . 1 0.1 12.5
shell 8.50 9.00 3748 0 0 0 0 0 0 0 0 0 . 0 0.0 10.8
sums . . 28263 3065 0 205 0 523 0 948 0 1,129 . 260 . .
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 37 22 14 63.6 0.3 .
1 2 PHE 7 40 46 22 47.8 -0.4 .
1 3 ALA 3 55 37 24 64.9 0.3 .
1 4 VAL 5 97 55 33 60.0 0.1 .
1 5 ILE 6 111 65 29 44.6 -0.6 .
1 6 SER 4 58 32 16 50.0 -0.3 .
1 7 PRO 5 42 47 20 42.6 -0.7 .
1 8 SER 4 46 21 10 47.6 -0.4 .
1 9 ALA 3 64 35 26 74.3 0.8 .
1 10 PHE 7 98 65 39 60.0 0.1 .
1 11 GLY 3 24 18 9 50.0 -0.3 .
1 12 LYS 7 45 32 17 53.1 -0.2 .
1 13 LEU 7 91 49 25 51.0 -0.3 .
1 14 LYS 7 45 19 15 78.9 1.0 .
1 15 GLU 5 51 22 14 63.6 0.3 .
1 16 ILE 6 105 71 39 54.9 -0.1 .
1 17 LEU 7 93 49 30 61.2 0.2 .
1 18 GLY 3 24 11 9 81.8 1.1 >sigma
1 19 SER 4 30 12 7 58.3 0.0 .
1 20 ASN 6 29 32 9 28.1 -1.3 >sigma
1 21 LYS 7 15 18 2 11.1 -2.1 >sigma
1 22 ASN 6 9 9 3 33.3 -1.1 >sigma
1 23 TYR 6 59 36 23 63.9 0.3 .
1 24 LYS 7 48 35 24 68.6 0.5 .
1 25 PHE 7 59 59 22 37.3 -0.9 .
1 26 VAL 5 86 58 34 58.6 0.1 .
1 27 ILE 6 88 66 30 45.5 -0.5 .
1 28 THR 4 77 32 23 71.9 0.7 .
1 29 THR 4 52 23 17 73.9 0.8 .
1 30 LEU 7 55 42 22 52.4 -0.2 .
1 31 GLY 3 44 26 10 38.5 -0.9 .
1 32 VAL 5 79 45 29 64.4 0.3 .
1 33 SER 4 49 16 13 81.3 1.1 >sigma
1 34 PHE 7 52 42 23 54.8 -0.1 .
1 35 ALA 3 67 41 33 80.5 1.1 >sigma
1 36 ILE 6 61 24 20 83.3 1.2 >sigma
1 37 LYS 7 51 20 17 85.0 1.3 >sigma
1 38 SER 4 38 16 14 87.5 1.4 >sigma
1 39 GLY 3 27 10 8 80.0 1.0 >sigma
1 40 ILE 6 64 40 33 82.5 1.1 >sigma
1 41 ASP 4 23 8 6 75.0 0.8 .
1 42 ILE 6 83 54 32 59.3 0.1 .
1 43 ASP 4 30 16 14 87.5 1.4 >sigma
1 44 SER 4 28 14 12 85.7 1.3 >sigma
1 45 ALA 3 59 31 23 74.2 0.8 .
1 46 LEU 7 68 43 24 55.8 -0.1 .
1 47 ASP 4 38 15 13 86.7 1.3 >sigma
1 48 ARG 7 54 28 22 78.6 1.0 .
1 49 GLY 3 32 9 7 77.8 0.9 .
1 50 VAL 5 82 50 32 64.0 0.3 .
1 51 ILE 6 54 36 22 61.1 0.2 .
1 52 VAL 5 52 30 17 56.7 -0.0 .
1 53 ARG 7 55 29 19 65.5 0.4 .
1 54 ALA 3 29 13 8 61.5 0.2 .
1 55 PHE 7 43 27 11 40.7 -0.8 .
1 56 SER 4 3 7 0 0.0 -2.6 >sigma
1 57 HIS 6 6 8 0 0.0 -2.6 >sigma
1 58 LYS 7 3 9 3 33.3 -1.1 >sigma
1 59 PRO 5 6 10 6 60.0 0.1 .
1 60 PRO 5 7 10 6 60.0 0.1 .
1 61 LYS 7 10 7 5 71.4 0.6 .
1 62 VAL 5 36 29 13 44.8 -0.6 .
1 63 GLY 3 6 8 3 37.5 -0.9 .
1 64 ASN 6 10 11 1 9.1 -2.2 >sigma
1 65 LEU 7 69 55 25 45.5 -0.5 .
1 66 PRO 5 26 23 16 69.6 0.6 .
1 67 GLN 7 27 18 11 61.1 0.2 .
1 68 TYR 6 52 47 23 48.9 -0.4 .
1 69 GLU 5 55 46 26 56.5 -0.0 .
1 70 SER 4 43 23 14 60.9 0.2 .
1 71 GLU 5 51 41 17 41.5 -0.7 .
1 72 ALA 3 62 33 23 69.7 0.6 .
1 73 ILE 6 85 61 32 52.5 -0.2 .
1 74 MET 6 70 38 23 60.5 0.1 .
1 75 VAL 5 81 59 34 57.6 0.0 .
1 76 ALA 3 71 39 31 79.5 1.0 >sigma
1 77 PHE 7 63 36 22 61.1 0.2 .
1 78 GLU 5 53 23 18 78.3 1.0 .
1 79 LEU 7 73 47 28 59.6 0.1 .
1 80 ASN 6 42 10 8 80.0 1.0 >sigma
1 81 ALA 3 60 31 19 61.3 0.2 .
1 82 LEU 7 97 46 30 65.2 0.4 .
1 83 LEU 7 127 66 45 68.2 0.5 .
1 84 ILE 6 105 69 32 46.4 -0.5 .
1 85 ALA 3 80 35 22 62.9 0.3 .
1 86 GLU 5 64 27 20 74.1 0.8 .
1 87 ASP 4 46 23 16 69.6 0.6 .
1 88 LYS 7 38 11 8 72.7 0.7 .
1 89 ASP 4 47 20 16 80.0 1.0 >sigma
1 90 VAL 5 102 56 31 55.4 -0.1 .
1 91 ILE 6 98 55 43 78.2 1.0 .
1 92 ASN 6 72 22 17 77.3 0.9 .
1 93 LYS 7 91 38 24 63.2 0.3 .
1 94 ALA 3 82 37 27 73.0 0.7 .
1 95 LYS 7 60 32 22 68.8 0.5 .
1 96 GLU 5 55 21 13 61.9 0.2 .
1 97 LEU 7 67 39 19 48.7 -0.4 .
1 98 GLY 3 24 10 7 70.0 0.6 .
1 99 VAL 5 74 49 24 49.0 -0.4 .
1 100 ASN 6 52 18 12 66.7 0.4 .
1 101 ALA 3 66 35 25 71.4 0.6 .
1 102 ILE 6 89 54 31 57.4 0.0 .
1 103 PRO 5 55 32 24 75.0 0.8 .
1 104 ILE 6 113 61 39 63.9 0.3 .
1 105 GLU 5 49 19 18 94.7 1.7 >sigma
1 106 GLU 5 56 30 21 70.0 0.6 .
1 107 LEU 7 102 71 41 57.7 0.0 .
1 108 LEU 7 66 45 26 57.8 0.0 .
1 109 ALA 3 32 14 10 71.4 0.6 .
1 110 SER 4 29 11 7 63.6 0.3 .
1 111 SER 4 13 15 4 26.7 -1.4 >sigma
1 112 LEU 7 10 7 4 57.1 -0.0 .
1 113 GLU 5 4 8 2 25.0 -1.5 >sigma
1 114 HIS 6 0 9 0 0.0 -2.6 >sigma
1 115 HIS 6 0 7 0 0.0 -2.6 >sigma
1 116 HIS 6 0 8 0 0.0 -2.6 >sigma
1 117 HIS 6 0 7 0 0.0 -2.6 >sigma
1 118 HIS 6 0 7 0 0.0 -2.6 >sigma
1 119 HIS 6 0 4 0 0.0 -2.6 >sigma
stop_
save_