Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
572669 | 2mim RC | 19687 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2mim
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 10
_NOE_completeness_stats.Residue_count 178
_NOE_completeness_stats.Total_atom_count 2687
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 944
_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 34.5
_NOE_completeness_stats.Constraint_unexpanded_count 1776
_NOE_completeness_stats.Constraint_count 1776
_NOE_completeness_stats.Constraint_exp_unfiltered_count 2156
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 82
_NOE_completeness_stats.Constraint_intraresidue_count 253
_NOE_completeness_stats.Constraint_surplus_count 49
_NOE_completeness_stats.Constraint_observed_count 1392
_NOE_completeness_stats.Constraint_expected_count 2115
_NOE_completeness_stats.Constraint_matched_count 730
_NOE_completeness_stats.Constraint_unmatched_count 662
_NOE_completeness_stats.Constraint_exp_nonobs_count 1385
_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 521 691 247 35.7 0.1 .
medium-range 217 282 106 37.6 0.8 .
long-range 654 1142 377 33.0 -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 61 37 0 2 3 7 10 11 1 3 . 0 60.7 60.7
shell 2.00 2.50 278 130 0 5 30 27 32 18 12 6 . 0 46.8 49.3
shell 2.50 3.00 372 142 0 5 16 18 43 25 26 9 . 0 38.2 43.5
shell 3.00 3.50 544 178 0 0 12 35 34 42 40 15 . 0 32.7 38.8
shell 3.50 4.00 860 243 0 0 0 27 48 67 61 40 . 0 28.3 34.5
shell 4.00 4.50 1486 309 0 0 0 4 55 79 105 66 . 0 20.8 28.9
shell 4.50 5.00 1892 214 0 0 0 0 4 66 86 58 . 0 11.3 22.8
shell 5.00 5.50 2322 117 0 0 0 0 0 5 63 49 . 0 5.0 17.5
shell 5.50 6.00 2661 20 0 0 0 0 0 0 5 15 . 0 0.8 13.3
shell 6.00 6.50 3046 2 0 0 0 0 0 0 1 1 . 0 0.1 10.3
shell 6.50 7.00 3390 0 0 0 0 0 0 0 0 0 . 0 0.0 8.2
shell 7.00 7.50 3684 0 0 0 0 0 0 0 0 0 . 0 0.0 6.8
shell 7.50 8.00 4003 0 0 0 0 0 0 0 0 0 . 0 0.0 5.7
shell 8.00 8.50 4259 0 0 0 0 0 0 0 0 0 . 0 0.0 4.8
shell 8.50 9.00 4711 0 0 0 0 0 0 0 0 0 . 0 0.0 4.1
sums . . 33570 1392 0 12 61 118 226 313 400 262 . 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 -1.3 >sigma
1 2 SER 4 0 6 0 0.0 -1.3 >sigma
1 3 HIS 6 0 7 0 0.0 -1.3 >sigma
1 4 MET 6 0 8 0 0.0 -1.3 >sigma
1 5 GLY 3 1 7 0 0.0 -1.3 >sigma
1 6 GLN 7 8 10 4 40.0 0.5 .
1 7 GLU 5 14 13 6 46.2 0.8 .
1 8 GLU 5 8 25 5 20.0 -0.4 .
1 9 PHE 7 3 70 0 0.0 -1.3 >sigma
1 10 ALA 3 17 17 7 41.2 0.5 .
1 11 VAL 5 23 27 11 40.7 0.5 .
1 12 GLU 5 14 17 6 35.3 0.3 .
1 13 ILE 6 25 49 16 32.7 0.2 .
1 14 SER 4 16 16 7 43.8 0.7 .
1 15 GLY 3 5 10 1 10.0 -0.9 .
1 16 THR 4 16 20 9 45.0 0.7 .
1 17 THR 4 32 22 15 68.2 1.8 >sigma
1 18 VAL 5 49 56 27 48.2 0.9 .
1 19 THR 4 13 35 5 14.3 -0.7 .
1 20 ILE 6 43 62 25 40.3 0.5 .
1 21 THR 4 21 23 12 52.2 1.0 >sigma
1 22 CYS 4 21 25 12 48.0 0.9 .
1 23 PRO 5 5 35 3 8.6 -0.9 .
1 24 SER 4 22 31 12 38.7 0.4 .
1 25 SER 4 13 16 8 50.0 0.9 .
1 26 GLY 3 10 19 5 26.3 -0.1 .
1 27 ASP 4 3 12 2 16.7 -0.6 .
1 28 ASP 4 9 12 6 50.0 0.9 .
1 29 ILE 6 64 59 37 62.7 1.5 >sigma
1 30 LYS 7 26 19 17 89.5 2.7 >sigma
1 31 TRP 10 63 66 39 59.1 1.4 >sigma
1 32 LYS 7 18 27 9 33.3 0.2 .
1 33 PRO 5 12 40 10 25.0 -0.2 .
1 34 ASP 4 31 25 15 60.0 1.4 >sigma
1 35 PRO 5 23 19 12 63.2 1.5 >sigma
1 36 ALA 3 26 16 13 81.3 2.4 >sigma
1 37 LEU 7 28 31 11 35.5 0.3 .
1 38 GLY 3 18 18 10 55.6 1.2 >sigma
1 39 ASP 4 18 22 13 59.1 1.4 >sigma
1 40 ASN 6 8 8 5 62.5 1.5 >sigma
1 41 ASN 6 12 21 5 23.8 -0.2 .
1 42 LYS 7 28 38 17 44.7 0.7 .
1 43 TYR 6 57 62 35 56.5 1.2 >sigma
1 44 ILE 6 33 38 15 39.5 0.5 .
1 45 ILE 6 57 62 29 46.8 0.8 .
1 46 GLN 7 28 23 13 56.5 1.2 >sigma
1 47 ASN 6 13 9 6 66.7 1.7 >sigma
1 48 HIS 6 19 31 9 29.0 -0.0 .
1 49 ASP 4 4 7 1 14.3 -0.7 .
1 50 SER 4 8 16 0 0.0 -1.3 >sigma
1 51 SER 4 6 7 2 28.6 -0.0 .
1 52 PRO 5 16 27 11 40.7 0.5 .
1 53 LEU 7 43 52 25 48.1 0.9 .
1 54 THR 4 29 30 15 50.0 0.9 .
1 55 VAL 5 42 58 21 36.2 0.3 .
1 56 SER 4 22 29 10 34.5 0.2 .
1 57 CYS 4 12 23 8 34.8 0.3 .
1 58 THR 4 24 25 15 60.0 1.4 >sigma
1 59 ALA 3 34 37 23 62.2 1.5 >sigma
1 60 GLY 3 9 6 2 33.3 0.2 .
1 61 ASP 4 10 5 3 60.0 1.4 >sigma
1 62 GLN 7 20 24 13 54.2 1.1 >sigma
1 63 GLU 5 11 19 6 31.6 0.1 .
1 64 HIS 6 7 25 2 8.0 -1.0 .
1 65 THR 4 23 31 12 38.7 0.4 .
1 66 MET 6 25 52 14 26.9 -0.1 .
1 67 TYR 6 50 51 30 58.8 1.3 >sigma
1 68 LEU 7 25 54 15 27.8 -0.1 .
1 69 ASN 6 15 30 8 26.7 -0.1 .
1 70 ALA 3 10 13 4 30.8 0.1 .
1 71 LYS 7 2 26 2 7.7 -1.0 .
1 72 VAL 5 28 45 16 35.6 0.3 .
1 73 GLY 3 6 15 4 26.7 -0.1 .
1 74 SER 4 0 5 0 0.0 -1.3 >sigma
1 75 ALA 3 4 10 3 30.0 0.0 .
1 76 ASP 4 12 18 6 33.3 0.2 .
1 77 ASP 4 5 18 3 16.7 -0.6 .
1 78 ALA 3 0 9 0 0.0 -1.3 >sigma
1 79 LYS 7 0 9 0 0.0 -1.3 >sigma
1 80 LYS 7 0 11 0 0.0 -1.3 >sigma
1 81 ASP 4 0 10 0 0.0 -1.3 >sigma
1 82 ALA 3 0 7 0 0.0 -1.3 >sigma
1 83 ALA 3 0 5 0 0.0 -1.3 >sigma
1 84 LYS 7 0 7 0 0.0 -1.3 >sigma
1 85 LYS 7 0 9 0 0.0 -1.3 >sigma
1 86 ASP 4 0 8 0 0.0 -1.3 >sigma
1 87 ASP 4 0 8 0 0.0 -1.3 >sigma
1 88 ALA 3 0 6 0 0.0 -1.3 >sigma
1 89 LYS 7 0 7 0 0.0 -1.3 >sigma
1 90 LYS 7 0 10 0 0.0 -1.3 >sigma
1 91 ASP 4 0 8 0 0.0 -1.3 >sigma
1 92 ASP 4 0 7 0 0.0 -1.3 >sigma
1 93 ALA 3 0 7 0 0.0 -1.3 >sigma
1 94 LYS 7 0 7 0 0.0 -1.3 >sigma
1 95 LYS 7 0 9 0 0.0 -1.3 >sigma
1 96 ASP 4 0 9 0 0.0 -1.3 >sigma
1 97 GLY 3 0 7 0 0.0 -1.3 >sigma
1 98 SER 4 5 7 2 28.6 -0.0 .
1 99 VAL 5 5 9 3 33.3 0.2 .
1 100 ALA 3 5 13 4 30.8 0.1 .
1 101 LYS 7 5 6 2 33.3 0.2 .
1 102 LEU 7 19 25 10 40.0 0.5 .
1 103 GLY 3 1 7 0 0.0 -1.3 >sigma
1 104 VAL 5 0 8 0 0.0 -1.3 >sigma
1 105 HIS 6 1 9 1 11.1 -0.8 .
1 106 GLY 3 1 7 1 14.3 -0.7 .
1 107 LEU 7 11 19 6 31.6 0.1 .
1 108 SER 4 15 17 7 41.2 0.5 .
1 109 MET 6 15 26 6 23.1 -0.3 .
1 110 SER 4 19 17 8 47.1 0.8 .
1 111 VAL 5 36 38 20 52.6 1.1 >sigma
1 112 LYS 7 30 22 12 54.5 1.2 >sigma
1 113 GLU 5 33 22 16 72.7 2.0 >sigma
1 114 VAL 5 41 42 22 52.4 1.1 >sigma
1 115 SER 4 11 15 4 26.7 -0.1 .
1 116 GLY 3 8 11 5 45.5 0.7 .
1 117 LYS 7 28 55 19 34.5 0.2 .
1 118 VAL 5 45 43 22 51.2 1.0 .
1 119 PHE 7 53 60 32 53.3 1.1 >sigma
1 120 LEU 7 35 54 21 38.9 0.4 .
1 121 GLN 7 5 23 3 13.0 -0.7 .
1 122 CYS 4 14 24 6 25.0 -0.2 .
1 123 GLN 7 13 27 8 29.6 0.0 .
1 124 GLU 5 4 7 1 14.3 -0.7 .
1 125 SER 4 0 12 0 0.0 -1.3 >sigma
1 126 LYS 7 0 9 0 0.0 -1.3 >sigma
1 127 ASP 4 0 9 0 0.0 -1.3 >sigma
1 128 LEU 7 0 9 0 0.0 -1.3 >sigma
1 129 ASN 6 0 9 0 0.0 -1.3 >sigma
1 130 THR 4 0 8 0 0.0 -1.3 >sigma
1 131 ASN 6 0 10 0 0.0 -1.3 >sigma
1 132 TYR 6 7 36 6 16.7 -0.6 .
1 133 LEU 7 26 37 11 29.7 0.0 .
1 134 TRP 10 31 71 14 19.7 -0.4 .
1 135 LYS 7 43 58 20 34.5 0.2 .
1 136 LYS 7 14 54 8 14.8 -0.7 .
1 137 GLY 3 5 10 1 10.0 -0.9 .
1 138 LYS 7 2 13 1 7.7 -1.0 .
1 139 GLU 5 17 29 8 27.6 -0.1 .
1 140 GLU 5 23 23 14 60.9 1.4 >sigma
1 141 LEU 7 39 57 21 36.8 0.3 .
1 142 GLY 3 11 16 5 31.3 0.1 .
1 143 ASN 6 14 13 7 53.8 1.1 >sigma
1 144 MET 6 36 37 20 54.1 1.1 >sigma
1 145 ARG 7 9 11 7 63.6 1.6 >sigma
1 146 GLN 7 18 18 11 61.1 1.4 >sigma
1 147 LEU 7 49 65 27 41.5 0.6 .
1 148 ASP 4 24 21 10 47.6 0.8 .
1 149 LEU 7 40 50 19 38.0 0.4 .
1 150 GLY 3 10 15 4 26.7 -0.1 .
1 151 ALA 3 30 25 13 52.0 1.0 >sigma
1 152 ILE 6 48 44 25 56.8 1.3 >sigma
1 153 TYR 6 20 22 10 45.5 0.7 .
1 154 ASP 4 10 18 7 38.9 0.4 .
1 155 ASP 4 10 13 3 23.1 -0.3 .
1 156 PRO 5 18 35 10 28.6 -0.0 .
1 157 ARG 7 12 7 6 85.7 2.6 >sigma
1 158 GLY 3 7 10 3 30.0 0.0 .
1 159 THR 4 0 17 0 0.0 -1.3 >sigma
1 160 TYR 6 30 54 16 29.6 0.0 .
1 161 THR 4 35 37 19 51.4 1.0 >sigma
1 162 CYS 4 18 20 8 40.0 0.5 .
1 163 GLN 7 10 44 2 4.5 -1.1 >sigma
1 164 ARG 7 8 22 4 18.2 -0.5 .
1 165 ASP 4 13 15 5 33.3 0.2 .
1 166 GLU 5 7 18 4 22.2 -0.3 .
1 167 ASN 6 14 16 6 37.5 0.4 .
1 168 VAL 5 28 66 13 19.7 -0.4 .
1 169 ASN 6 13 20 7 35.0 0.3 .
1 170 SER 4 17 23 8 34.8 0.3 .
1 171 THR 4 12 18 5 27.8 -0.1 .
1 172 LEU 7 39 56 23 41.1 0.5 .
1 173 HIS 6 4 32 2 6.3 -1.0 >sigma
1 174 VAL 5 0 30 0 0.0 -1.3 >sigma
1 175 HIS 6 0 10 0 0.0 -1.3 >sigma
1 176 TYR 6 19 29 6 20.7 -0.4 .
1 177 ARG 7 10 9 2 22.2 -0.3 .
1 178 MET 6 1 3 0 0.0 -1.3 >sigma
stop_
save_