Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
589604 | 2n1m RC | 25567 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2n1m
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 20
_NOE_completeness_stats.Residue_count 151
_NOE_completeness_stats.Total_atom_count 2174
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 634
_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 50.8
_NOE_completeness_stats.Constraint_unexpanded_count 1616
_NOE_completeness_stats.Constraint_count 1616
_NOE_completeness_stats.Constraint_exp_unfiltered_count 1248
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 169
_NOE_completeness_stats.Constraint_intraresidue_count 267
_NOE_completeness_stats.Constraint_surplus_count 6
_NOE_completeness_stats.Constraint_observed_count 1174
_NOE_completeness_stats.Constraint_expected_count 1243
_NOE_completeness_stats.Constraint_matched_count 631
_NOE_completeness_stats.Constraint_unmatched_count 543
_NOE_completeness_stats.Constraint_exp_nonobs_count 612
_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 415 445 243 54.6 0.4 .
medium-range 284 211 118 55.9 0.6 .
long-range 475 587 270 46.0 -1.0 >sigma
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 2 2 0 0 1 0 0 0 0 1 . 0 100.0 100.0
shell 2.00 2.50 134 106 0 27 55 16 4 3 1 0 . 0 79.1 79.4
shell 2.50 3.00 236 151 0 8 36 65 24 8 9 1 . 0 64.0 69.6
shell 3.00 3.50 320 151 0 0 22 48 43 26 9 3 . 0 47.2 59.2
shell 3.50 4.00 551 221 0 0 5 37 73 60 39 7 . 0 40.1 50.8
shell 4.00 4.50 809 277 0 0 1 9 51 119 69 28 . 0 34.2 44.2
shell 4.50 5.00 1226 182 0 0 0 3 8 57 67 47 . 0 14.8 33.3
shell 5.00 5.50 1376 66 0 0 0 0 1 2 27 36 . 0 4.8 24.8
shell 5.50 6.00 1435 13 0 0 0 0 0 3 5 5 . 0 0.9 19.2
shell 6.00 6.50 1681 4 0 0 0 0 0 1 2 1 . 0 0.2 15.1
shell 6.50 7.00 2028 0 0 0 0 0 0 0 0 0 . 0 0.0 12.0
shell 7.00 7.50 2266 1 0 0 0 0 0 0 0 1 . 0 0.0 9.7
shell 7.50 8.00 2337 0 0 0 0 0 0 0 0 0 . 0 0.0 8.2
shell 8.00 8.50 2582 0 0 0 0 0 0 0 0 0 . 0 0.0 6.9
shell 8.50 9.00 2794 0 0 0 0 0 0 0 0 0 . 0 0.0 5.9
sums . . 19777 1174 0 35 120 178 204 279 228 130 . 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 0 2 0 0.0 -1.8 >sigma
1 2 MET 6 3 4 1 25.0 -0.9 .
1 3 ALA 3 8 6 4 66.7 0.7 .
1 4 LYS 7 10 8 6 75.0 1.0 >sigma
1 5 LYS 7 16 12 8 66.7 0.7 .
1 6 THR 4 28 34 15 44.1 -0.1 .
1 7 LEU 7 31 39 15 38.5 -0.4 .
1 8 ILE 6 34 46 27 58.7 0.4 .
1 9 LEU 7 26 39 13 33.3 -0.6 .
1 10 TYR 6 29 23 15 65.2 0.7 .
1 11 TYR 6 15 24 8 33.3 -0.6 .
1 12 SER 4 0 6 0 0.0 -1.8 >sigma
1 13 TRP 10 0 6 0 0.0 -1.8 >sigma
1 14 SER 4 0 6 0 0.0 -1.8 >sigma
1 15 GLY 3 2 8 1 12.5 -1.4 >sigma
1 16 GLU 5 0 8 0 0.0 -1.8 >sigma
1 17 THR 4 13 20 6 30.0 -0.7 .
1 18 LYS 7 6 12 4 33.3 -0.6 .
1 19 LYS 7 4 8 1 12.5 -1.4 >sigma
1 20 MET 6 18 20 8 40.0 -0.3 .
1 21 ALA 3 23 24 12 50.0 0.1 .
1 22 GLU 5 15 13 9 69.2 0.8 .
1 23 LYS 7 17 13 7 53.8 0.2 .
1 24 ILE 6 48 40 26 65.0 0.7 .
1 25 ASN 6 31 25 17 68.0 0.8 .
1 26 SER 4 11 8 4 50.0 0.1 .
1 27 GLU 5 8 6 3 50.0 0.1 .
1 28 ILE 6 29 26 8 30.8 -0.7 .
1 29 LYS 7 12 7 7 100.0 2.0 >sigma
1 30 ASP 4 9 5 5 100.0 2.0 >sigma
1 31 SER 4 18 19 10 52.6 0.2 .
1 32 GLU 5 19 16 12 75.0 1.0 >sigma
1 33 LEU 7 20 20 11 55.0 0.3 .
1 34 LYS 7 19 16 10 62.5 0.6 .
1 35 GLU 5 9 5 4 80.0 1.2 >sigma
1 36 VAL 5 26 35 11 31.4 -0.6 .
1 37 LYS 7 15 13 8 61.5 0.5 .
1 38 VAL 5 25 21 15 71.4 0.9 .
1 39 SER 4 14 10 8 80.0 1.2 >sigma
1 40 GLU 5 4 4 3 75.0 1.0 >sigma
1 41 GLY 3 1 5 1 20.0 -1.1 >sigma
1 42 THR 4 0 7 0 0.0 -1.8 >sigma
1 43 PHE 7 0 8 0 0.0 -1.8 >sigma
1 44 ASP 4 0 7 0 0.0 -1.8 >sigma
1 45 ALA 3 0 6 0 0.0 -1.8 >sigma
1 46 ASP 4 0 6 0 0.0 -1.8 >sigma
1 47 MET 6 0 6 0 0.0 -1.8 >sigma
1 48 TYR 6 0 5 0 0.0 -1.8 >sigma
1 49 LYS 7 3 6 2 33.3 -0.6 .
1 50 THR 4 11 12 6 50.0 0.1 .
1 51 SER 4 0 7 0 0.0 -1.8 >sigma
1 52 ASP 4 0 6 0 0.0 -1.8 >sigma
1 53 ILE 6 0 7 0 0.0 -1.8 >sigma
1 54 ALA 3 4 14 3 21.4 -1.0 >sigma
1 55 LEU 7 11 15 6 40.0 -0.3 .
1 56 ASP 4 0 8 0 0.0 -1.8 >sigma
1 57 GLN 7 0 8 0 0.0 -1.8 >sigma
1 58 ILE 6 20 25 12 48.0 0.0 .
1 59 GLN 7 8 13 5 38.5 -0.4 .
1 60 GLY 3 2 5 1 20.0 -1.1 >sigma
1 61 ASN 6 4 9 2 22.2 -1.0 .
1 62 LYS 7 0 5 0 0.0 -1.8 >sigma
1 63 ASP 4 0 5 0 0.0 -1.8 >sigma
1 64 PHE 7 3 11 2 18.2 -1.1 >sigma
1 65 PRO 5 4 3 3 100.0 2.0 >sigma
1 66 GLU 5 9 8 6 75.0 1.0 >sigma
1 67 ILE 6 39 38 23 60.5 0.5 .
1 68 GLN 7 23 12 10 83.3 1.4 >sigma
1 69 LEU 7 18 34 10 29.4 -0.7 .
1 70 ASP 4 11 10 7 70.0 0.8 .
1 71 ASN 6 7 5 5 100.0 2.0 >sigma
1 72 ILE 6 28 35 15 42.9 -0.2 .
1 73 ASP 4 12 12 8 66.7 0.7 .
1 74 TYR 6 33 27 18 66.7 0.7 .
1 75 ASN 6 11 12 6 50.0 0.1 .
1 76 ASN 6 11 11 7 63.6 0.6 .
1 77 TYR 6 24 28 13 46.4 -0.1 .
1 78 ASP 4 16 14 9 64.3 0.6 .
1 79 LEU 7 32 33 15 45.5 -0.1 .
1 80 ILE 6 39 34 20 58.8 0.4 .
1 81 LEU 7 34 41 21 51.2 0.1 .
1 82 ILE 6 36 29 15 51.7 0.1 .
1 83 GLY 3 26 16 13 81.3 1.3 >sigma
1 84 SER 4 12 8 6 75.0 1.0 >sigma
1 85 PRO 5 4 3 2 66.7 0.7 .
1 86 VAL 5 35 24 14 58.3 0.4 .
1 87 TRP 10 16 11 8 72.7 0.9 .
1 88 SER 4 12 9 6 66.7 0.7 .
1 89 GLY 3 15 17 8 47.1 -0.0 .
1 90 TYR 6 20 21 13 61.9 0.5 .
1 91 PRO 5 2 7 0 0.0 -1.8 >sigma
1 92 ALA 3 7 5 2 40.0 -0.3 .
1 93 THR 4 7 16 5 31.3 -0.6 .
1 94 PRO 5 3 9 1 11.1 -1.4 >sigma
1 95 ILE 6 26 31 15 48.4 0.0 .
1 96 LYS 7 16 17 6 35.3 -0.5 .
1 97 THR 4 31 22 16 72.7 0.9 .
1 98 LEU 7 31 40 20 50.0 0.1 .
1 99 LEU 7 37 35 17 48.6 0.0 .
1 100 ASP 4 14 10 7 70.0 0.8 .
1 101 GLN 7 23 13 9 69.2 0.8 .
1 102 MET 6 28 29 15 51.7 0.1 .
1 103 LYS 7 11 11 6 54.5 0.3 .
1 104 ASN 6 6 8 3 37.5 -0.4 .
1 105 TYR 6 16 21 12 57.1 0.4 .
1 106 ARG 7 6 7 3 42.9 -0.2 .
1 107 GLY 3 4 8 2 25.0 -0.9 .
1 108 GLU 5 14 17 12 70.6 0.9 .
1 109 VAL 5 31 44 17 38.6 -0.4 .
1 110 ALA 3 33 26 18 69.2 0.8 .
1 111 SER 4 25 16 10 62.5 0.6 .
1 112 PHE 7 40 39 22 56.4 0.3 .
1 113 PHE 7 30 36 20 55.6 0.3 .
1 114 THR 4 19 16 13 81.3 1.3 >sigma
1 115 SER 4 12 9 7 77.8 1.1 >sigma
1 116 ALA 3 10 13 9 69.2 0.8 .
1 117 GLY 3 6 9 5 55.6 0.3 .
1 118 THR 4 7 6 4 66.7 0.7 .
1 119 ASN 6 19 23 10 43.5 -0.2 .
1 120 HIS 6 6 16 4 25.0 -0.9 .
1 121 LYS 7 5 9 3 33.3 -0.6 .
1 122 ALA 3 21 20 13 65.0 0.7 .
1 123 TYR 6 32 32 20 62.5 0.6 .
1 124 VAL 5 31 32 19 59.4 0.4 .
1 125 SER 4 18 13 9 69.2 0.8 .
1 126 HIS 6 18 17 12 70.6 0.9 .
1 127 PHE 7 28 42 15 35.7 -0.5 .
1 128 ASN 6 17 14 9 64.3 0.6 .
1 129 GLU 5 12 10 7 70.0 0.8 .
1 130 TRP 10 25 20 10 50.0 0.1 .
1 131 ALA 3 20 21 9 42.9 -0.2 .
1 132 ASP 4 11 6 4 66.7 0.7 .
1 133 GLY 3 7 5 2 40.0 -0.3 .
1 134 LEU 7 16 26 6 23.1 -1.0 .
1 135 ASN 6 21 13 11 84.6 1.4 >sigma
1 136 VAL 5 22 26 10 38.5 -0.4 .
1 137 ILE 6 28 27 17 63.0 0.6 .
1 138 GLY 3 24 19 14 73.7 1.0 .
1 139 VAL 5 39 36 18 50.0 0.1 .
1 140 ALA 3 28 16 15 93.8 1.7 >sigma
1 141 ARG 7 14 13 9 69.2 0.8 .
1 142 ASP 4 15 10 7 70.0 0.8 .
1 143 ASP 4 13 13 7 53.8 0.2 .
1 144 SER 4 10 6 4 66.7 0.7 .
1 145 GLU 5 18 14 10 71.4 0.9 .
1 146 VAL 5 35 28 21 75.0 1.0 >sigma
1 147 ASP 4 9 10 6 60.0 0.5 .
1 148 LYS 7 12 11 5 45.5 -0.1 .
1 149 TRP 10 51 47 31 66.0 0.7 .
1 150 SER 4 10 9 3 33.3 -0.6 .
1 151 LYS 7 9 4 3 75.0 1.0 >sigma
stop_
save_