Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
463310 | 2k4m RC | 15804 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2k4m
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 20
_NOE_completeness_stats.Residue_count 153
_NOE_completeness_stats.Total_atom_count 2440
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 838
_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 46.5
_NOE_completeness_stats.Constraint_unexpanded_count 1888
_NOE_completeness_stats.Constraint_count 1888
_NOE_completeness_stats.Constraint_exp_unfiltered_count 2154
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 20
_NOE_completeness_stats.Constraint_intraresidue_count 566
_NOE_completeness_stats.Constraint_surplus_count 81
_NOE_completeness_stats.Constraint_observed_count 1221
_NOE_completeness_stats.Constraint_expected_count 2075
_NOE_completeness_stats.Constraint_matched_count 964
_NOE_completeness_stats.Constraint_unmatched_count 257
_NOE_completeness_stats.Constraint_exp_nonobs_count 1111
_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 443 650 338 52.0 0.9 .
medium-range 240 396 186 47.0 -0.1 .
long-range 538 1029 440 42.8 -0.9 .
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 32 25 0 7 13 4 1 0 0 0 . 0 78.1 78.1
shell 2.00 2.50 237 187 6 67 69 35 10 0 0 0 . 0 78.9 78.8
shell 2.50 3.00 384 242 0 24 107 79 31 1 0 0 . 0 63.0 69.5
shell 3.00 3.50 554 250 0 2 43 134 60 10 1 0 . 0 45.1 58.3
shell 3.50 4.00 868 260 0 0 3 79 136 37 4 1 . 0 30.0 46.5
shell 4.00 4.50 1356 166 0 0 0 5 86 59 15 1 . 0 12.2 32.9
shell 4.50 5.00 1832 74 0 0 0 1 4 37 21 11 . 0 4.0 22.9
shell 5.00 5.50 2253 16 0 0 0 0 2 3 9 2 . 0 0.7 16.2
shell 5.50 6.00 2583 1 0 0 0 0 0 0 0 1 . 0 0.0 12.1
shell 6.00 6.50 2935 0 0 0 0 0 0 0 0 0 . 0 0.0 9.4
shell 6.50 7.00 3393 0 0 0 0 0 0 0 0 0 . 0 0.0 7.4
shell 7.00 7.50 3580 0 0 0 0 0 0 0 0 0 . 0 0.0 6.1
shell 7.50 8.00 3993 0 0 0 0 0 0 0 0 0 . 0 0.0 5.1
shell 8.00 8.50 4301 0 0 0 0 0 0 0 0 0 . 0 0.0 4.3
shell 8.50 9.00 4538 0 0 0 0 0 0 0 0 0 . 0 0.0 3.7
sums . . 32839 1221 6 100 235 337 330 147 50 16 . 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 -1.9 >sigma
1 2 GLY 3 0 7 0 0.0 -1.9 >sigma
1 3 SER 4 0 6 0 0.0 -1.9 >sigma
1 4 SER 4 0 7 0 0.0 -1.9 >sigma
1 5 HIS 6 0 7 0 0.0 -1.9 >sigma
1 6 HIS 6 0 6 0 0.0 -1.9 >sigma
1 7 HIS 6 0 7 0 0.0 -1.9 >sigma
1 8 HIS 6 0 6 0 0.0 -1.9 >sigma
1 9 HIS 6 0 5 0 0.0 -1.9 >sigma
1 10 HIS 6 0 6 0 0.0 -1.9 >sigma
1 11 SER 4 0 6 0 0.0 -1.9 >sigma
1 12 SER 4 0 7 0 0.0 -1.9 >sigma
1 13 GLY 3 3 7 1 14.3 -1.3 >sigma
1 14 LEU 7 5 7 3 42.9 0.0 .
1 15 VAL 5 6 9 6 66.7 1.1 >sigma
1 16 PRO 5 7 9 7 77.8 1.6 >sigma
1 17 ARG 7 3 8 3 37.5 -0.2 .
1 18 GLY 3 0 7 0 0.0 -1.9 >sigma
1 19 SER 4 3 17 3 17.6 -1.1 >sigma
1 20 HIS 6 0 11 0 0.0 -1.9 >sigma
1 21 MET 6 2 16 1 6.3 -1.7 >sigma
1 22 TRP 10 19 46 18 39.1 -0.1 .
1 23 ASN 6 11 18 9 50.0 0.3 .
1 24 ASP 4 12 21 11 52.4 0.5 .
1 25 LEU 7 30 61 22 36.1 -0.3 .
1 26 ALA 3 24 36 20 55.6 0.6 .
1 27 VAL 5 28 36 23 63.9 1.0 .
1 28 TYR 6 32 54 28 51.9 0.4 .
1 29 ILE 6 40 68 36 52.9 0.5 .
1 30 ILE 6 37 54 27 50.0 0.3 .
1 31 ARG 7 25 23 13 56.5 0.6 .
1 32 CYS 4 17 16 9 56.3 0.6 .
1 33 SER 4 22 24 17 70.8 1.3 >sigma
1 34 GLY 3 10 13 7 53.8 0.5 .
1 35 PRO 5 9 22 7 31.8 -0.5 .
1 36 GLY 3 8 10 6 60.0 0.8 .
1 37 THR 4 15 25 14 56.0 0.6 .
1 38 ARG 7 21 32 18 56.3 0.6 .
1 39 VAL 5 38 57 32 56.1 0.6 .
1 40 VAL 5 34 55 29 52.7 0.5 .
1 41 GLU 5 13 35 10 28.6 -0.6 .
1 42 VAL 5 18 39 15 38.5 -0.2 .
1 43 GLY 3 8 10 4 40.0 -0.1 .
1 44 ALA 3 17 27 15 55.6 0.6 .
1 45 GLY 3 2 9 2 22.2 -0.9 .
1 46 ARG 7 1 9 1 11.1 -1.4 >sigma
1 47 PHE 7 7 20 6 30.0 -0.6 .
1 48 LEU 7 12 29 10 34.5 -0.4 .
1 49 TYR 6 13 23 13 56.5 0.6 .
1 50 VAL 5 23 48 22 45.8 0.2 .
1 51 SER 4 14 27 13 48.1 0.3 .
1 52 ASP 4 11 16 9 56.3 0.6 .
1 53 TYR 6 16 31 15 48.4 0.3 .
1 54 ILE 6 24 67 22 32.8 -0.4 .
1 55 ARG 7 14 23 11 47.8 0.2 .
1 56 LYS 7 7 14 6 42.9 0.0 .
1 57 HIS 6 9 15 8 53.3 0.5 .
1 58 SER 4 18 27 13 48.1 0.3 .
1 59 LYS 7 9 12 3 25.0 -0.8 .
1 60 VAL 5 34 42 22 52.4 0.5 .
1 61 ASP 4 11 14 7 50.0 0.3 .
1 62 LEU 7 20 47 13 27.7 -0.7 .
1 63 VAL 5 17 38 14 36.8 -0.3 .
1 64 LEU 7 28 51 22 43.1 0.0 .
1 65 THR 4 17 33 13 39.4 -0.1 .
1 66 ASP 4 15 21 13 61.9 0.9 .
1 67 ILE 6 12 26 10 38.5 -0.2 .
1 68 LYS 7 7 16 5 31.3 -0.5 .
1 69 PRO 5 19 39 17 43.6 0.1 .
1 70 SER 4 3 8 3 37.5 -0.2 .
1 71 HIS 6 8 19 7 36.8 -0.3 .
1 72 GLY 3 1 8 1 12.5 -1.4 >sigma
1 73 GLY 3 1 8 1 12.5 -1.4 >sigma
1 74 ILE 6 35 66 31 47.0 0.2 .
1 75 VAL 5 18 42 14 33.3 -0.4 .
1 76 ARG 7 11 21 8 38.1 -0.2 .
1 77 ASP 4 10 20 7 35.0 -0.3 .
1 78 ASP 4 5 19 3 15.8 -1.2 >sigma
1 79 ILE 6 6 37 6 16.2 -1.2 >sigma
1 80 THR 4 9 21 8 38.1 -0.2 .
1 81 SER 4 8 11 5 45.5 0.1 .
1 82 PRO 5 8 18 7 38.9 -0.2 .
1 83 ARG 7 19 25 16 64.0 1.0 .
1 84 MET 6 25 30 18 60.0 0.8 .
1 85 GLU 5 18 24 14 58.3 0.7 .
1 86 ILE 6 35 46 27 58.7 0.7 .
1 87 TYR 6 51 59 39 66.1 1.1 >sigma
1 88 ARG 7 27 30 19 63.3 1.0 .
1 89 GLY 3 11 10 6 60.0 0.8 .
1 90 ALA 3 28 30 21 70.0 1.3 >sigma
1 91 ALA 3 23 21 16 76.2 1.6 >sigma
1 92 LEU 7 50 78 39 50.0 0.3 .
1 93 ILE 6 40 66 32 48.5 0.3 .
1 94 TYR 6 43 59 37 62.7 0.9 .
1 95 SER 4 14 28 10 35.7 -0.3 .
1 96 ILE 6 13 41 13 31.7 -0.5 .
1 97 ARG 7 4 18 3 16.7 -1.2 >sigma
1 98 PRO 5 8 30 7 23.3 -0.9 .
1 99 PRO 5 14 22 13 59.1 0.8 .
1 100 ALA 3 10 13 9 69.2 1.2 >sigma
1 101 GLU 5 11 20 8 40.0 -0.1 .
1 102 ILE 6 17 50 14 28.0 -0.7 .
1 103 HIS 6 12 24 7 29.2 -0.6 .
1 104 SER 4 9 12 8 66.7 1.1 >sigma
1 105 SER 4 5 21 4 19.0 -1.1 >sigma
1 106 LEU 7 26 53 19 35.8 -0.3 .
1 107 MET 6 26 36 22 61.1 0.9 .
1 108 ARG 7 10 19 9 47.4 0.2 .
1 109 VAL 5 32 42 25 59.5 0.8 .
1 110 ALA 3 38 39 31 79.5 1.7 >sigma
1 111 ASP 4 18 23 18 78.3 1.6 >sigma
1 112 ALA 3 17 17 13 76.5 1.6 >sigma
1 113 VAL 5 46 57 38 66.7 1.1 >sigma
1 114 GLY 3 15 17 9 52.9 0.5 .
1 115 ALA 3 24 26 16 61.5 0.9 .
1 116 ARG 7 30 53 22 41.5 -0.0 .
1 117 LEU 7 38 62 30 48.4 0.3 .
1 118 ILE 6 44 74 35 47.3 0.2 .
1 119 ILE 6 25 57 21 36.8 -0.3 .
1 120 LYS 7 4 43 3 7.0 -1.6 >sigma
1 121 PRO 5 14 35 12 34.3 -0.4 .
1 122 LEU 7 18 26 14 53.8 0.5 .
1 123 THR 4 7 13 6 46.2 0.2 .
1 124 GLY 3 4 9 4 44.4 0.1 .
1 125 GLU 5 15 22 12 54.5 0.6 .
1 126 ASP 4 11 13 8 61.5 0.9 .
1 127 ILE 6 18 43 14 32.6 -0.5 .
1 128 VAL 5 5 12 2 16.7 -1.2 >sigma
1 129 THR 4 7 19 4 21.1 -1.0 .
1 130 GLU 5 0 9 0 0.0 -1.9 >sigma
1 131 ARG 7 0 9 0 0.0 -1.9 >sigma
1 132 LYS 7 7 17 5 29.4 -0.6 .
1 133 MET 6 34 53 29 54.7 0.6 .
1 134 LYS 7 19 33 13 39.4 -0.1 .
1 135 LEU 7 33 35 26 74.3 1.5 >sigma
1 136 VAL 5 37 35 21 60.0 0.8 .
1 137 ASN 6 14 18 11 61.1 0.9 .
1 138 TYR 6 32 41 23 56.1 0.6 .
1 139 GLY 3 8 10 4 40.0 -0.1 .
1 140 ARG 7 6 8 5 62.5 0.9 .
1 141 THR 4 16 29 16 55.2 0.6 .
1 142 TYR 6 21 32 20 62.5 0.9 .
1 143 PHE 7 37 67 30 44.8 0.1 .
1 144 TYR 6 35 52 27 51.9 0.4 .
1 145 GLU 5 32 46 27 58.7 0.7 .
1 146 TYR 6 44 53 34 64.2 1.0 .
1 147 ILE 6 26 30 17 56.7 0.7 .
1 148 ALA 3 32 26 21 80.8 1.8 >sigma
1 149 GLU 5 12 10 9 90.0 2.2 >sigma
1 150 VAL 5 7 11 7 63.6 1.0 .
1 151 ARG 7 5 8 5 62.5 0.9 .
1 152 SER 4 4 6 4 66.7 1.1 >sigma
1 153 ARG 7 2 3 2 66.7 1.1 >sigma
stop_
save_