Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
587411 | 2msw RC | 25137 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2msw
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 20
_NOE_completeness_stats.Residue_count 125
_NOE_completeness_stats.Total_atom_count 1861
_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 58.4
_NOE_completeness_stats.Constraint_unexpanded_count 2409
_NOE_completeness_stats.Constraint_count 3261
_NOE_completeness_stats.Constraint_exp_unfiltered_count 2359
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 12
_NOE_completeness_stats.Constraint_intraresidue_count 1249
_NOE_completeness_stats.Constraint_surplus_count 372
_NOE_completeness_stats.Constraint_observed_count 1628
_NOE_completeness_stats.Constraint_expected_count 2016
_NOE_completeness_stats.Constraint_matched_count 1178
_NOE_completeness_stats.Constraint_unmatched_count 450
_NOE_completeness_stats.Constraint_exp_nonobs_count 838
_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 487 531 388 73.1 1.0 >sigma
medium-range 370 437 238 54.5 -0.4 .
long-range 771 1048 552 52.7 -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 39 34 9 20 3 2 0 0 0 0 . 0 87.2 87.2
shell 2.00 2.50 272 231 36 103 68 21 2 1 0 0 . 0 84.9 85.2
shell 2.50 3.00 384 291 13 72 112 83 7 4 0 0 . 0 75.8 80.0
shell 3.00 3.50 496 290 2 27 124 105 21 11 0 0 . 0 58.5 71.0
shell 3.50 4.00 825 332 3 21 60 189 46 13 0 0 . 0 40.2 58.4
shell 4.00 4.50 1300 219 1 3 43 90 60 22 0 0 . 0 16.8 42.1
shell 4.50 5.00 1776 131 0 0 14 60 44 13 0 0 . 0 7.4 30.0
shell 5.00 5.50 2036 68 0 0 3 27 23 15 0 0 . 0 3.3 22.4
shell 5.50 6.00 2340 21 0 1 2 8 4 6 0 0 . 0 0.9 17.1
shell 6.00 6.50 2538 7 0 0 0 2 3 2 0 0 . 0 0.3 13.5
shell 6.50 7.00 2856 3 0 0 0 0 2 1 0 0 . 0 0.1 10.9
shell 7.00 7.50 3048 1 0 0 0 0 0 1 0 0 . 0 0.0 9.1
shell 7.50 8.00 3518 0 0 0 0 0 0 0 0 0 . 0 0.0 7.6
shell 8.00 8.50 3629 0 0 0 0 0 0 0 0 0 . 0 0.0 6.5
shell 8.50 9.00 3872 0 0 0 0 0 0 0 0 0 . 0 0.0 5.6
sums . . 28929 1628 64 247 429 587 212 89 0 0 . 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 GLY 3 1 2 0 0.0 -3.8 >sigma
1 2 ALA 3 2 5 1 20.0 -2.5 >sigma
1 3 MET 6 4 8 4 50.0 -0.5 .
1 4 GLY 3 7 8 5 62.5 0.3 .
1 5 MET 6 15 22 12 54.5 -0.2 .
1 6 PRO 5 24 32 22 68.8 0.7 .
1 7 LYS 7 34 51 26 51.0 -0.4 .
1 8 VAL 5 46 60 41 68.3 0.7 .
1 9 LEU 7 56 66 37 56.1 -0.1 .
1 10 VAL 5 53 58 35 60.3 0.2 .
1 11 LEU 7 67 81 45 55.6 -0.1 .
1 12 GLU 5 38 41 26 63.4 0.4 .
1 13 ASP 4 14 21 11 52.4 -0.4 .
1 14 GLU 5 21 28 12 42.9 -1.0 .
1 15 PRO 5 15 13 10 76.9 1.3 >sigma
1 16 LEU 7 28 31 19 61.3 0.2 .
1 17 ILE 6 38 55 30 54.5 -0.2 .
1 18 ALA 3 33 34 21 61.8 0.3 .
1 19 MET 6 26 31 19 61.3 0.2 .
1 20 ASN 6 17 29 13 44.8 -0.9 .
1 21 LEU 7 51 72 36 50.0 -0.5 .
1 22 GLN 7 37 42 27 64.3 0.4 .
1 23 TYR 6 20 23 13 56.5 -0.1 .
1 24 ALA 3 30 26 22 84.6 1.8 >sigma
1 25 PHE 7 62 80 52 65.0 0.5 .
1 26 GLU 5 20 24 16 66.7 0.6 .
1 27 ASP 4 14 16 12 75.0 1.1 >sigma
1 28 GLU 5 31 21 19 90.5 2.2 >sigma
1 29 GLY 3 13 12 10 83.3 1.7 >sigma
1 30 ALA 3 33 30 23 76.7 1.2 >sigma
1 31 GLU 5 20 23 14 60.9 0.2 .
1 32 VAL 5 49 52 32 61.5 0.2 .
1 33 VAL 5 36 41 24 58.5 0.1 .
1 34 VAL 5 23 27 13 48.1 -0.6 .
1 35 ALA 3 35 34 26 76.5 1.2 >sigma
1 36 ALA 3 26 25 15 60.0 0.1 .
1 37 THR 4 24 30 20 66.7 0.6 .
1 38 CYS 4 21 30 18 60.0 0.1 .
1 39 GLU 5 16 19 12 63.2 0.4 .
1 40 GLN 7 36 39 28 71.8 0.9 .
1 41 ALA 3 32 38 26 68.4 0.7 .
1 42 LEU 7 42 42 28 66.7 0.6 .
1 43 LYS 7 20 19 14 73.7 1.1 >sigma
1 44 SER 4 30 31 20 64.5 0.4 .
1 45 LEU 7 50 58 29 50.0 -0.5 .
1 46 ALA 3 14 16 7 43.8 -0.9 .
1 47 ASP 4 14 16 11 68.8 0.7 .
1 48 ASN 6 25 35 19 54.3 -0.2 .
1 49 PRO 5 8 13 6 46.2 -0.8 .
1 50 ILE 6 57 67 44 65.7 0.5 .
1 51 ASP 4 23 27 16 59.3 0.1 .
1 52 VAL 5 67 70 50 71.4 0.9 .
1 53 ALA 3 43 42 33 78.6 1.4 >sigma
1 54 VAL 5 48 57 34 59.6 0.1 .
1 55 LEU 7 65 83 50 60.2 0.2 .
1 56 ASP 4 16 25 11 44.0 -0.9 .
1 57 VAL 5 36 51 26 51.0 -0.4 .
1 58 ASN 6 7 20 6 30.0 -1.8 >sigma
1 59 LEU 7 39 55 32 58.2 0.0 .
1 60 GLY 3 11 13 8 61.5 0.2 .
1 61 PRO 5 5 9 4 44.4 -0.9 .
1 62 LYS 7 4 12 3 25.0 -2.2 >sigma
1 63 SER 4 7 18 7 38.9 -1.2 >sigma
1 64 HIS 6 23 30 18 60.0 0.1 .
1 65 CYS 4 29 44 23 52.3 -0.4 .
1 66 GLY 3 13 17 10 58.8 0.1 .
1 67 PRO 5 19 27 14 51.9 -0.4 .
1 68 VAL 5 63 69 42 60.9 0.2 .
1 69 ALA 3 39 35 27 77.1 1.3 >sigma
1 70 ASP 4 23 16 13 81.3 1.6 >sigma
1 71 ALA 3 28 25 18 72.0 0.9 .
1 72 LEU 7 62 81 40 49.4 -0.6 .
1 73 LYS 7 36 37 23 62.2 0.3 .
1 74 GLN 7 17 18 13 72.2 1.0 .
1 75 ARG 7 16 38 13 34.2 -1.6 >sigma
1 76 ALA 3 8 12 7 58.3 0.0 .
1 77 ILE 6 44 58 31 53.4 -0.3 .
1 78 PRO 5 23 32 14 43.8 -0.9 .
1 79 PHE 7 76 73 54 74.0 1.1 >sigma
1 80 ILE 6 50 67 35 52.2 -0.4 .
1 81 LEU 7 44 65 32 49.2 -0.6 .
1 82 HIS 6 33 42 27 64.3 0.4 .
1 83 THR 4 28 43 19 44.2 -0.9 .
1 84 GLY 3 7 25 7 28.0 -2.0 >sigma
1 85 ASP 4 6 15 4 26.7 -2.1 >sigma
1 86 LEU 7 16 29 10 34.5 -1.5 >sigma
1 87 ASP 4 4 12 4 33.3 -1.6 >sigma
1 88 ARG 7 8 13 8 61.5 0.2 .
1 89 HIS 6 25 35 16 45.7 -0.8 .
1 90 GLY 3 11 14 10 71.4 0.9 .
1 91 GLU 5 13 13 10 76.9 1.3 >sigma
1 92 LEU 7 37 51 29 56.9 -0.1 .
1 93 LEU 7 36 56 21 37.5 -1.3 >sigma
1 94 ARG 7 15 16 12 75.0 1.1 >sigma
1 95 LYS 7 18 19 13 68.4 0.7 .
1 96 ILE 6 39 59 30 50.8 -0.5 .
1 97 ASP 4 10 11 6 54.5 -0.2 .
1 98 ALA 3 20 23 14 60.9 0.2 .
1 99 PRO 5 20 25 13 52.0 -0.4 .
1 100 VAL 5 33 41 19 46.3 -0.8 .
1 101 MET 6 30 42 25 59.5 0.1 .
1 102 ALA 3 5 17 5 29.4 -1.9 >sigma
1 103 LYS 7 16 50 15 30.0 -1.8 >sigma
1 104 PRO 5 5 9 4 44.4 -0.9 .
1 105 ALA 3 19 18 12 66.7 0.6 .
1 106 ASP 4 7 10 6 60.0 0.1 .
1 107 THR 4 31 34 26 76.5 1.2 >sigma
1 108 SER 4 13 17 11 64.7 0.5 .
1 109 ASP 4 19 23 16 69.6 0.8 .
1 110 VAL 5 53 58 41 70.7 0.9 .
1 111 ALA 3 34 37 27 73.0 1.0 >sigma
1 112 LYS 7 21 22 12 54.5 -0.2 .
1 113 ARG 7 19 29 13 44.8 -0.9 .
1 114 ALA 3 41 36 25 69.4 0.8 .
1 115 LEU 7 56 55 40 72.7 1.0 .
1 116 GLU 5 18 19 14 73.7 1.1 >sigma
1 117 MET 6 32 43 19 44.2 -0.9 .
1 118 CYS 4 17 24 15 62.5 0.3 .
1 119 GLY 3 7 7 6 85.7 1.8 >sigma
1 120 GLY 3 5 6 5 83.3 1.7 >sigma
1 121 ASP 4 4 7 4 57.1 -0.0 .
1 122 LYS 7 2 7 2 28.6 -1.9 >sigma
1 123 GLU 5 4 8 4 50.0 -0.5 .
1 124 PRO 5 5 7 4 57.1 -0.0 .
1 125 ALA 3 2 2 1 50.0 -0.5 .
stop_
save_