Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
553658 | 2lxm RC | 18682 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2lxm
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 10
_NOE_completeness_stats.Residue_count 225
_NOE_completeness_stats.Total_atom_count 3132
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 1090
_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 51.5
_NOE_completeness_stats.Constraint_unexpanded_count 3185
_NOE_completeness_stats.Constraint_count 3185
_NOE_completeness_stats.Constraint_exp_unfiltered_count 2622
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 10
_NOE_completeness_stats.Constraint_intraresidue_count 709
_NOE_completeness_stats.Constraint_surplus_count 205
_NOE_completeness_stats.Constraint_observed_count 2261
_NOE_completeness_stats.Constraint_expected_count 2460
_NOE_completeness_stats.Constraint_matched_count 1267
_NOE_completeness_stats.Constraint_unmatched_count 994
_NOE_completeness_stats.Constraint_exp_nonobs_count 1193
_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 803 951 518 54.5 1.2 >sigma
medium-range 735 767 370 48.2 -0.9 .
long-range 605 624 321 51.4 0.2 .
intermolecular 118 118 58 49.2 -0.6 .
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 1 0 0 . 0 100.0 100.0
shell 2.00 2.50 143 115 0 8 23 50 28 3 2 1 . 0 80.4 80.7
shell 2.50 3.00 516 394 0 0 34 190 99 53 13 4 . 1 76.4 77.3
shell 3.00 3.50 671 362 0 1 10 72 115 105 49 10 . 0 53.9 65.5
shell 3.50 4.00 1128 394 0 0 2 24 110 167 71 17 . 3 34.9 51.5
shell 4.00 4.50 1779 456 0 0 0 4 36 180 168 55 . 13 25.6 40.6
shell 4.50 5.00 2394 292 0 0 0 0 4 56 118 82 . 32 12.2 30.4
shell 5.00 5.50 3218 164 0 0 0 0 0 5 28 83 . 48 5.1 22.1
shell 5.50 6.00 3819 63 0 0 0 0 1 0 4 32 . 26 1.6 16.4
shell 6.00 6.50 4009 17 0 0 0 0 0 0 0 7 . 10 0.4 12.8
shell 6.50 7.00 4306 2 0 0 0 0 0 0 0 1 . 1 0.0 10.3
shell 7.00 7.50 4631 0 0 0 0 0 0 0 0 0 . 0 0.0 8.5
shell 7.50 8.00 5202 0 0 0 0 0 0 0 0 0 . 0 0.0 7.1
shell 8.00 8.50 5708 0 0 0 0 0 0 0 0 0 . 0 0.0 6.0
shell 8.50 9.00 5949 0 0 0 0 0 0 0 0 0 . 0 0.0 5.2
sums . . 43475 2261 0 9 70 340 393 570 453 292 . 134 . .
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 4 2 1 50.0 -0.1 .
1 2 ALA 3 9 9 5 55.6 0.2 .
1 3 ALA 3 6 5 4 80.0 1.6 >sigma
1 4 LEU 7 39 25 17 68.0 0.9 .
1 5 ALA 3 22 9 9 100.0 2.7 >sigma
1 6 PRO 5 14 7 6 85.7 1.9 >sigma
1 7 LEU 7 45 41 26 63.4 0.7 .
1 8 PRO 5 11 25 10 40.0 -0.7 .
1 9 PRO 5 5 7 3 42.9 -0.5 .
1 10 LEU 7 29 31 14 45.2 -0.4 .
1 11 PRO 5 7 26 3 11.5 -2.3 >sigma
1 12 ALA 3 13 14 8 57.1 0.3 .
1 13 GLN 7 15 21 11 52.4 0.0 .
1 14 PHE 7 62 59 33 55.9 0.2 .
1 15 LYS 7 16 21 7 33.3 -1.0 >sigma
1 16 SER 4 9 15 4 26.7 -1.4 >sigma
1 17 ILE 6 51 59 28 47.5 -0.2 .
1 18 GLN 7 24 37 16 43.2 -0.5 .
1 19 HIS 6 14 23 11 47.8 -0.2 .
1 20 HIS 6 29 28 12 42.9 -0.5 .
1 21 LEU 7 35 46 21 45.7 -0.3 .
1 22 ARG 7 14 21 6 28.6 -1.3 >sigma
1 23 THR 4 27 20 12 60.0 0.5 .
1 24 ALA 3 28 30 20 66.7 0.9 .
1 25 GLN 7 20 19 10 52.6 0.1 .
1 26 GLU 5 16 14 7 50.0 -0.1 .
1 27 HIS 6 31 34 17 50.0 -0.1 .
1 28 ASP 4 11 19 6 31.6 -1.1 >sigma
1 29 LYS 7 11 10 5 50.0 -0.1 .
1 30 ARG 7 5 15 5 33.3 -1.0 >sigma
1 31 ASP 4 22 24 14 58.3 0.4 .
1 32 PRO 5 26 21 16 76.2 1.4 >sigma
1 33 VAL 5 45 40 22 55.0 0.2 .
1 34 VAL 5 50 45 30 66.7 0.9 .
1 35 ALA 3 29 32 21 65.6 0.8 .
1 36 TYR 6 69 50 36 72.0 1.2 >sigma
1 37 TYR 6 65 42 33 78.6 1.5 >sigma
1 38 CYS 4 35 24 18 75.0 1.3 >sigma
1 39 ARG 7 20 46 13 28.3 -1.3 >sigma
1 40 LEU 7 36 40 21 52.5 0.1 .
1 41 TYR 6 48 46 26 56.5 0.3 .
1 42 ALA 3 37 31 22 71.0 1.1 >sigma
1 43 MET 6 14 40 10 25.0 -1.5 >sigma
1 44 GLN 7 30 34 16 47.1 -0.3 .
1 45 THR 4 23 25 10 40.0 -0.7 .
1 46 GLY 3 31 23 15 65.2 0.8 .
1 47 MET 6 26 27 14 51.9 0.0 .
1 48 LYS 7 14 19 9 47.4 -0.2 .
1 49 ILE 6 40 29 17 58.6 0.4 .
1 50 ASP 4 17 15 6 40.0 -0.7 .
1 51 SER 4 8 8 2 25.0 -1.5 >sigma
1 52 LYS 7 8 9 4 44.4 -0.4 .
1 53 THR 4 26 18 15 83.3 1.8 >sigma
1 54 PRO 5 16 15 9 60.0 0.5 .
1 55 GLU 5 12 18 9 50.0 -0.1 .
1 56 CYS 4 25 25 18 72.0 1.2 >sigma
1 57 ARG 7 20 18 15 83.3 1.8 >sigma
1 58 LYS 7 12 15 7 46.7 -0.3 .
1 59 PHE 7 37 49 25 51.0 -0.0 .
1 60 LEU 7 33 34 19 55.9 0.2 .
1 61 SER 4 16 14 9 64.3 0.7 .
1 62 LYS 7 20 25 11 44.0 -0.4 .
1 63 LEU 7 48 58 26 44.8 -0.4 .
1 64 MET 6 28 24 14 58.3 0.4 .
1 65 ASP 4 22 16 12 75.0 1.3 >sigma
1 66 GLN 7 58 39 29 74.4 1.3 >sigma
1 67 LEU 7 52 50 27 54.0 0.1 .
1 68 GLU 5 19 18 8 44.4 -0.4 .
1 69 ALA 3 22 21 11 52.4 0.0 .
1 70 LEU 7 43 47 22 46.8 -0.3 .
1 71 LYS 7 23 34 13 38.2 -0.8 .
1 72 LYS 7 20 16 8 50.0 -0.1 .
1 73 GLN 7 34 30 16 53.3 0.1 .
1 74 LEU 7 56 47 30 63.8 0.7 .
1 75 GLY 3 15 10 9 90.0 2.2 >sigma
1 76 ASP 4 10 10 7 70.0 1.0 >sigma
1 77 ASN 6 32 32 16 50.0 -0.1 .
1 78 GLU 5 25 24 14 58.3 0.4 .
1 79 ALA 3 32 30 18 60.0 0.5 .
1 80 ILE 6 50 52 34 65.4 0.8 .
1 81 THR 4 26 21 12 57.1 0.3 .
1 82 GLN 7 36 29 20 69.0 1.0 .
1 83 GLU 5 20 19 12 63.2 0.7 .
1 84 ILE 6 23 26 11 42.3 -0.5 .
1 85 VAL 5 34 40 20 50.0 -0.1 .
1 86 GLY 3 17 23 12 52.2 0.0 .
1 87 CYS 4 18 17 10 58.8 0.4 .
1 88 ALA 3 14 19 11 57.9 0.4 .
1 89 HIS 6 21 26 11 42.3 -0.5 .
1 90 LEU 7 59 52 31 59.6 0.5 .
1 91 GLU 5 17 21 12 57.1 0.3 .
1 92 ASN 6 17 19 10 52.6 0.1 .
1 93 TYR 6 38 31 23 74.2 1.3 >sigma
1 94 ALA 3 27 30 17 56.7 0.3 .
1 95 LEU 7 16 20 6 30.0 -1.2 >sigma
1 96 LYS 7 14 18 6 33.3 -1.0 >sigma
1 97 MET 6 30 32 18 56.3 0.3 .
1 98 PHE 7 38 35 16 45.7 -0.3 .
1 99 LEU 7 28 28 14 50.0 -0.1 .
1 100 TYR 6 36 25 19 76.0 1.4 >sigma
1 101 ALA 3 23 29 14 48.3 -0.2 .
1 102 ASP 4 16 20 12 60.0 0.5 .
1 103 ASN 6 11 15 9 60.0 0.5 .
1 104 GLU 5 9 21 5 23.8 -1.6 >sigma
1 105 ASP 4 13 23 13 56.5 0.3 .
1 106 ARG 7 5 12 4 33.3 -1.0 >sigma
1 107 ALA 3 10 17 8 47.1 -0.3 .
1 108 GLY 3 7 11 4 36.4 -0.9 .
1 109 ARG 7 7 16 4 25.0 -1.5 >sigma
1 110 PHE 7 20 25 10 40.0 -0.7 .
1 111 HIS 6 6 18 3 16.7 -2.0 >sigma
1 112 LYS 7 0 13 0 0.0 -2.9 >sigma
1 113 ASN 6 2 18 2 11.1 -2.3 >sigma
1 114 MET 6 19 43 13 30.2 -1.2 >sigma
1 115 ILE 6 32 43 20 46.5 -0.3 .
1 116 LYS 7 13 31 11 35.5 -0.9 .
1 117 SER 4 6 19 4 21.1 -1.7 >sigma
1 118 PHE 7 27 52 18 34.6 -1.0 .
1 119 TYR 6 49 41 30 73.2 1.2 >sigma
1 120 THR 4 27 31 20 64.5 0.7 .
1 121 ALA 3 27 28 16 57.1 0.3 .
1 122 SER 4 16 22 12 54.5 0.2 .
1 123 LEU 7 43 29 22 75.9 1.4 >sigma
1 124 LEU 7 40 43 24 55.8 0.2 .
1 125 ILE 6 32 47 18 38.3 -0.8 .
1 126 ASP 4 19 15 9 60.0 0.5 .
1 127 VAL 5 54 48 35 72.9 1.2 >sigma
1 128 ILE 6 46 53 27 50.9 -0.0 .
1 129 THR 4 22 29 14 48.3 -0.2 .
1 130 VAL 5 46 35 22 62.9 0.6 .
1 131 PHE 7 43 36 24 66.7 0.9 .
1 132 GLY 3 11 8 7 87.5 2.0 >sigma
1 133 GLU 5 12 9 7 77.8 1.5 >sigma
1 134 LEU 7 40 32 17 53.1 0.1 .
1 135 THR 4 17 19 11 57.9 0.4 .
1 136 ASP 4 9 11 8 72.7 1.2 >sigma
1 137 GLU 5 15 16 11 68.8 1.0 .
1 138 ASN 6 22 28 15 53.6 0.1 .
1 139 VAL 5 26 21 13 61.9 0.6 .
1 140 LYS 7 17 18 11 61.1 0.5 .
1 141 HIS 6 13 18 8 44.4 -0.4 .
1 142 ARG 7 14 36 9 25.0 -1.5 >sigma
1 143 LYS 7 6 18 2 11.1 -2.3 >sigma
1 144 TYR 6 8 24 7 29.2 -1.3 >sigma
1 145 ALA 3 28 30 18 60.0 0.5 .
1 146 ARG 7 4 31 3 9.7 -2.4 >sigma
1 147 TRP 10 21 39 12 30.8 -1.2 >sigma
1 148 LYS 7 10 28 6 21.4 -1.7 >sigma
1 149 ALA 3 32 30 21 70.0 1.0 >sigma
1 150 THR 4 35 35 22 62.9 0.6 .
1 151 TYR 6 22 24 13 54.2 0.1 .
1 152 ILE 6 32 50 20 40.0 -0.7 .
1 153 HIS 6 27 29 14 48.3 -0.2 .
1 154 ASN 6 22 16 11 68.8 1.0 .
1 155 CYS 4 18 20 13 65.0 0.8 .
1 156 LEU 7 15 22 10 45.5 -0.3 .
1 157 LYS 7 25 26 13 50.0 -0.1 .
1 158 ASN 6 19 13 9 69.2 1.0 >sigma
1 159 GLY 3 8 13 5 38.5 -0.7 .
1 160 GLU 5 18 13 8 61.5 0.6 .
1 161 THR 4 11 6 2 33.3 -1.0 >sigma
1 162 PRO 5 0 25 0 0.0 -2.9 >sigma
1 163 GLN 7 5 5 1 20.0 -1.8 >sigma
2 16 GLY 3 3 2 1 50.0 -0.1 .
2 17 THR 4 17 15 5 33.3 -1.0 >sigma
2 18 PRO 5 10 18 4 22.2 -1.7 >sigma
2 19 GLU 5 12 6 5 83.3 1.8 >sigma
2 20 LEU 7 38 26 16 61.5 0.6 .
2 21 ASP 4 13 13 6 46.2 -0.3 .
2 22 GLU 5 12 12 6 50.0 -0.1 .
2 23 ASP 4 10 16 9 56.3 0.3 .
2 24 ASP 4 10 17 7 41.2 -0.6 .
2 25 LEU 7 20 32 10 31.3 -1.2 >sigma
2 26 GLU 5 16 16 10 62.5 0.6 .
2 27 ALA 3 21 16 10 62.5 0.6 .
2 28 GLU 5 28 26 15 57.7 0.3 .
2 29 LEU 7 47 44 24 54.5 0.2 .
2 30 ASP 4 15 17 8 47.1 -0.3 .
2 31 ALA 3 20 15 9 60.0 0.5 .
2 32 LEU 7 60 55 33 60.0 0.5 .
2 33 GLY 3 16 23 11 47.8 -0.2 .
2 34 ASP 4 15 14 9 64.3 0.7 .
2 35 GLU 5 18 16 10 62.5 0.6 .
2 36 LEU 7 35 43 20 46.5 -0.3 .
2 37 LEU 7 25 25 14 56.0 0.3 .
2 38 ALA 3 16 12 9 75.0 1.3 >sigma
2 39 ASP 4 11 9 7 77.8 1.5 >sigma
2 40 GLU 5 6 6 4 66.7 0.9 .
2 41 ASP 4 4 8 4 50.0 -0.1 .
2 42 SER 4 5 9 1 11.1 -2.3 >sigma
2 43 SER 4 3 11 3 27.3 -1.4 >sigma
2 44 TYR 6 7 17 4 23.5 -1.6 >sigma
2 45 LEU 7 23 16 6 37.5 -0.8 .
2 46 ASP 4 14 13 7 53.8 0.1 .
2 47 GLU 5 9 16 3 18.8 -1.9 >sigma
2 48 ALA 3 27 19 14 73.7 1.3 >sigma
2 49 ALA 3 15 16 10 62.5 0.6 .
2 50 SER 4 12 11 6 54.5 0.2 .
2 51 ALA 3 7 12 6 50.0 -0.1 .
stop_
save_