Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
585036 | 2mc0 RC | 19422 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2mc0
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 10
_NOE_completeness_stats.Residue_count 158
_NOE_completeness_stats.Total_atom_count 2328
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 776
_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 55.0
_NOE_completeness_stats.Constraint_unexpanded_count 2165
_NOE_completeness_stats.Constraint_count 2165
_NOE_completeness_stats.Constraint_exp_unfiltered_count 1895
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 132
_NOE_completeness_stats.Constraint_intraresidue_count 111
_NOE_completeness_stats.Constraint_surplus_count 25
_NOE_completeness_stats.Constraint_observed_count 1897
_NOE_completeness_stats.Constraint_expected_count 1877
_NOE_completeness_stats.Constraint_matched_count 1032
_NOE_completeness_stats.Constraint_unmatched_count 865
_NOE_completeness_stats.Constraint_exp_nonobs_count 845
_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 642 695 443 63.7 1.3 >sigma
medium-range 714 631 325 51.5 -0.0 .
long-range 506 519 250 48.2 -0.4 .
intermolecular 35 32 14 43.8 -0.9 .
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 16 8 0 0 0 1 0 2 5 0 . 0 50.0 50.0
shell 2.00 2.50 154 121 0 0 1 29 3 14 73 1 . 0 78.6 75.9
shell 2.50 3.00 364 262 0 0 1 36 21 48 155 1 . 0 72.0 73.2
shell 3.00 3.50 510 291 0 0 0 9 6 30 244 2 . 0 57.1 65.3
shell 3.50 4.00 833 350 0 0 0 4 12 51 275 8 . 0 42.0 55.0
shell 4.00 4.50 1326 357 0 0 0 0 1 17 330 6 . 3 26.9 43.4
shell 4.50 5.00 1784 301 0 0 0 0 1 13 275 7 . 5 16.9 33.9
shell 5.00 5.50 2194 159 0 0 0 0 0 4 142 7 . 6 7.2 25.7
shell 5.50 6.00 2528 35 0 0 0 0 0 0 23 9 . 3 1.4 19.4
shell 6.00 6.50 2768 10 0 0 0 0 0 0 3 2 . 5 0.4 15.2
shell 6.50 7.00 2990 2 0 0 0 0 0 0 1 0 . 1 0.1 12.3
shell 7.00 7.50 3251 1 0 0 0 0 0 0 0 0 . 1 0.0 10.1
shell 7.50 8.00 3644 0 0 0 0 0 0 0 0 0 . 0 0.0 8.5
shell 8.00 8.50 3687 0 0 0 0 0 0 0 0 0 . 0 0.0 7.3
shell 8.50 9.00 3829 0 0 0 0 0 0 0 0 0 . 0 0.0 6.3
sums . . 29878 1897 0 0 2 79 44 179 1,526 43 . 24 . .
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 2 GLY 3 3 9 2 22.2 -2.1 >sigma
1 3 ILE 6 31 43 14 32.6 -1.4 >sigma
1 4 ASN 6 9 9 4 44.4 -0.7 .
1 5 LEU 7 47 58 21 36.2 -1.2 >sigma
1 6 THR 4 25 20 15 75.0 1.2 >sigma
1 7 PRO 5 14 18 10 55.6 -0.0 .
1 8 GLU 5 22 13 9 69.2 0.8 .
1 9 GLU 5 31 30 19 63.3 0.5 .
1 10 LYS 7 34 62 21 33.9 -1.4 >sigma
1 11 PHE 7 22 22 11 50.0 -0.4 .
1 12 GLU 5 15 20 9 45.0 -0.7 .
1 13 VAL 5 38 43 24 55.8 -0.0 .
1 14 PHE 7 34 53 25 47.2 -0.5 .
1 15 GLY 3 11 14 8 57.1 0.1 .
1 16 ASP 4 11 12 6 50.0 -0.4 .
1 17 PHE 7 34 35 17 48.6 -0.4 .
1 18 ASP 4 14 19 8 42.1 -0.8 .
1 19 PRO 5 16 44 9 20.5 -2.2 >sigma
1 20 ASP 4 11 15 6 40.0 -1.0 .
1 21 GLN 7 15 18 11 61.1 0.3 .
1 22 TYR 6 26 32 15 46.9 -0.6 .
1 23 GLU 5 19 22 12 54.5 -0.1 .
1 24 GLU 5 18 20 9 45.0 -0.7 .
1 25 GLU 5 11 22 10 45.5 -0.6 .
1 26 VAL 5 38 36 20 55.6 -0.0 .
1 27 ARG 7 30 22 15 68.2 0.8 .
1 28 GLU 5 14 15 10 66.7 0.7 .
1 29 ARG 7 10 25 6 24.0 -2.0 >sigma
1 30 TRP 10 20 37 11 29.7 -1.6 >sigma
1 31 GLY 3 13 16 10 62.5 0.4 .
1 32 ASN 6 9 9 6 66.7 0.7 .
1 33 THR 4 20 24 11 45.8 -0.6 .
1 34 ASP 4 12 11 9 81.8 1.6 >sigma
1 35 ALA 3 15 19 9 47.4 -0.5 .
1 36 TYR 6 41 39 21 53.8 -0.1 .
1 37 ARG 7 14 20 12 60.0 0.3 .
1 38 GLN 7 25 30 16 53.3 -0.2 .
1 39 SER 4 23 22 11 50.0 -0.4 .
1 40 LYS 7 18 24 15 62.5 0.4 .
1 41 GLU 5 20 20 13 65.0 0.6 .
1 42 LYS 7 28 35 18 51.4 -0.3 .
1 43 THR 4 26 37 16 43.2 -0.8 .
1 44 ALA 3 11 14 6 42.9 -0.8 .
1 45 SER 4 8 8 6 75.0 1.2 >sigma
1 46 TYR 6 36 31 17 54.8 -0.1 .
1 47 THR 4 23 17 11 64.7 0.5 .
1 48 LYS 7 49 35 19 54.3 -0.1 .
1 49 GLU 5 18 18 10 55.6 -0.0 .
1 50 ASP 4 23 23 13 56.5 0.0 .
1 51 TRP 10 68 59 40 67.8 0.7 .
1 52 GLN 7 30 29 18 62.1 0.4 .
1 53 ARG 7 16 21 12 57.1 0.1 .
1 54 ILE 6 40 51 28 54.9 -0.1 .
1 55 GLN 7 29 32 14 43.8 -0.7 .
1 56 ASP 4 18 19 9 47.4 -0.5 .
1 57 GLU 5 31 22 13 59.1 0.2 .
1 58 ALA 3 29 19 14 73.7 1.1 >sigma
1 59 ASP 4 25 16 10 62.5 0.4 .
1 60 GLU 5 29 22 15 68.2 0.8 .
1 61 LEU 7 60 48 29 60.4 0.3 .
1 62 THR 4 42 33 26 78.8 1.4 >sigma
1 63 ARG 7 38 22 17 77.3 1.3 >sigma
1 64 ARG 7 49 45 25 55.6 -0.0 .
1 65 PHE 7 79 74 40 54.1 -0.1 .
1 66 VAL 5 71 43 35 81.4 1.6 >sigma
1 67 ALA 3 25 14 11 78.6 1.4 >sigma
1 68 LEU 7 67 51 34 66.7 0.7 .
1 69 MET 6 57 50 28 56.0 0.0 .
1 70 ASP 4 26 16 9 56.3 0.0 .
1 71 ALA 3 24 15 11 73.3 1.1 >sigma
1 72 GLY 3 12 7 4 57.1 0.1 .
1 73 GLU 5 35 26 15 57.7 0.1 .
1 74 PRO 5 26 19 14 73.7 1.1 >sigma
1 75 ALA 3 30 24 19 79.2 1.4 >sigma
1 76 ASP 4 18 13 9 69.2 0.8 .
1 77 SER 4 32 23 13 56.5 0.0 .
1 78 GLU 5 23 12 9 75.0 1.2 >sigma
1 79 GLY 3 19 13 8 61.5 0.3 .
1 80 ALA 3 45 32 20 62.5 0.4 .
1 81 MET 6 36 22 15 68.2 0.8 .
1 82 ASP 4 24 15 10 66.7 0.7 .
1 83 ALA 3 33 29 17 58.6 0.2 .
1 84 ALA 3 37 32 23 71.9 1.0 .
1 85 GLU 5 24 21 13 61.9 0.4 .
1 86 ASP 4 24 20 9 45.0 -0.7 .
1 87 HIS 6 36 34 20 58.8 0.2 .
1 88 ARG 7 19 24 11 45.8 -0.6 .
1 89 GLN 7 11 15 6 40.0 -1.0 .
1 90 GLY 3 10 12 5 41.7 -0.9 .
1 91 ILE 6 30 27 13 48.1 -0.5 .
1 92 ALA 3 24 23 17 73.9 1.1 >sigma
1 93 ARG 7 17 14 9 64.3 0.5 .
1 94 ASN 6 13 27 10 37.0 -1.2 >sigma
1 95 HIS 6 21 20 9 45.0 -0.7 .
1 96 TYR 6 32 38 15 39.5 -1.0 >sigma
1 97 ASP 4 13 8 6 75.0 1.2 >sigma
1 98 CYS 4 14 16 7 43.8 -0.7 .
1 99 GLY 3 4 7 3 42.9 -0.8 .
1 100 TYR 6 22 29 12 41.4 -0.9 .
1 101 GLU 5 6 11 4 36.4 -1.2 >sigma
1 102 MET 6 4 18 2 11.1 -2.8 >sigma
1 103 HIS 6 22 34 10 29.4 -1.6 >sigma
1 104 THR 4 24 25 16 64.0 0.5 .
1 105 CYS 4 12 14 8 57.1 0.1 .
1 106 LEU 7 26 35 13 37.1 -1.2 >sigma
1 107 GLY 3 12 25 9 36.0 -1.2 >sigma
1 108 GLU 5 14 18 5 27.8 -1.7 >sigma
1 109 MET 6 9 27 4 14.8 -2.5 >sigma
1 110 TYR 6 28 39 17 43.6 -0.8 .
1 111 VAL 5 27 37 19 51.4 -0.3 .
1 112 SER 4 10 15 8 53.3 -0.2 .
1 113 ASP 4 11 14 6 42.9 -0.8 .
1 114 GLU 5 20 11 10 90.9 2.2 >sigma
1 115 ARG 7 14 15 9 60.0 0.3 .
1 116 PHE 7 32 31 14 45.2 -0.7 .
1 117 THR 4 36 25 20 80.0 1.5 >sigma
1 118 ARG 7 26 17 12 70.6 0.9 .
1 119 ASN 6 14 13 8 61.5 0.3 .
1 120 ILE 6 46 35 27 77.1 1.3 >sigma
1 121 ASP 4 36 30 17 56.7 0.0 .
1 122 ALA 3 17 12 10 83.3 1.7 >sigma
1 123 ALA 3 26 15 12 80.0 1.5 >sigma
1 124 LYS 7 52 48 25 52.1 -0.2 .
1 125 PRO 5 14 11 8 72.7 1.0 >sigma
1 126 GLY 3 15 11 9 81.8 1.6 >sigma
1 127 LEU 7 70 69 37 53.6 -0.1 .
1 128 ALA 3 35 35 21 60.0 0.3 .
1 129 ALA 3 25 23 15 65.2 0.6 .
1 130 TYR 6 55 49 33 67.3 0.7 .
1 131 MET 6 40 48 25 52.1 -0.2 .
1 132 ARG 7 37 49 22 44.9 -0.7 .
1 133 ASP 4 25 19 14 73.7 1.1 >sigma
1 134 ALA 3 39 28 22 78.6 1.4 >sigma
1 135 ILE 6 40 47 27 57.4 0.1 .
1 136 LEU 7 34 38 23 60.5 0.3 .
1 137 ALA 3 26 23 15 65.2 0.6 .
1 138 ASN 6 26 32 19 59.4 0.2 .
1 139 ALA 3 34 29 18 62.1 0.4 .
1 140 VAL 5 40 30 22 73.3 1.1 >sigma
1 141 ARG 7 26 26 15 57.7 0.1 .
1 142 HIS 6 28 22 18 81.8 1.6 >sigma
1 143 THR 4 22 19 12 63.2 0.4 .
1 144 PRO 5 6 5 3 60.0 0.3 .
2 1 SER 4 0 7 0 0.0 -3.4 >sigma
2 3 THR 4 22 12 8 66.7 0.7 .
2 8 CYS 4 19 12 8 66.7 0.7 .
2 12 ALA 3 0 3 0 0.0 -3.4 >sigma
stop_
save_