NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
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470883 |
1ap8   |
cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_1ap8
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 20
_NOE_completeness_stats.Residue_count 214
_NOE_completeness_stats.Total_atom_count 3438
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 1198
_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 24.6
_NOE_completeness_stats.Constraint_unexpanded_count 1867
_NOE_completeness_stats.Constraint_count 1867
_NOE_completeness_stats.Constraint_exp_unfiltered_count 2804
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 129
_NOE_completeness_stats.Constraint_intraresidue_count 346
_NOE_completeness_stats.Constraint_surplus_count 5
_NOE_completeness_stats.Constraint_observed_count 1387
_NOE_completeness_stats.Constraint_expected_count 2801
_NOE_completeness_stats.Constraint_matched_count 690
_NOE_completeness_stats.Constraint_unmatched_count 697
_NOE_completeness_stats.Constraint_exp_nonobs_count 2111
_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 617 1016 440 43.3 1.0 .
medium-range 381 594 116 19.5 -0.3 .
long-range 389 1191 134 11.3 -0.7 .
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 71 15 0 0 4 7 0 1 0 3 . 0 21.1 21.1
shell 2.00 2.50 229 90 0 33 27 11 3 5 3 2 . 6 39.3 35.0
shell 2.50 3.00 497 165 0 7 67 48 10 3 3 13 . 14 33.2 33.9
shell 3.00 3.50 770 184 0 0 20 70 15 11 22 15 . 31 23.9 29.0
shell 3.50 4.00 1234 236 0 0 0 66 22 29 33 27 . 59 19.1 24.6
shell 4.00 4.50 1866 227 0 0 0 3 16 31 57 26 . 94 12.2 19.6
shell 4.50 5.00 2811 199 0 0 0 0 0 12 37 27 . 123 7.1 14.9
shell 5.00 5.50 3428 135 0 0 0 0 0 1 9 8 . 117 3.9 11.5
shell 5.50 6.00 4086 86 0 0 0 0 0 0 0 7 . 79 2.1 8.9
shell 6.00 6.50 4398 36 0 0 0 0 0 0 0 0 . 36 0.8 7.1
shell 6.50 7.00 5038 8 0 0 0 0 0 0 0 0 . 8 0.2 5.7
shell 7.00 7.50 5428 6 0 0 0 0 0 0 0 0 . 6 0.1 4.6
shell 7.50 8.00 6089 0 0 0 0 0 0 0 0 0 . 0 0.0 3.9
shell 8.00 8.50 6576 0 0 0 0 0 0 0 0 0 . 0 0.0 3.3
shell 8.50 9.00 7166 0 0 0 0 0 0 0 0 0 . 0 0.0 2.8
sums . . 49687 1387 0 40 118 205 66 93 164 128 . 573 . .
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 -1.5 >sigma
1 2 SER 4 0 8 0 0.0 -1.5 >sigma
1 3 VAL 5 0 9 0 0.0 -1.5 >sigma
1 4 GLU 5 0 9 0 0.0 -1.5 >sigma
1 5 GLU 5 0 9 0 0.0 -1.5 >sigma
1 6 VAL 5 0 10 0 0.0 -1.5 >sigma
1 7 SER 4 0 9 0 0.0 -1.5 >sigma
1 8 LYS 7 0 9 0 0.0 -1.5 >sigma
1 9 LYS 7 0 9 0 0.0 -1.5 >sigma
1 10 PHE 7 0 8 0 0.0 -1.5 >sigma
1 11 GLU 5 0 9 0 0.0 -1.5 >sigma
1 12 GLU 5 0 10 0 0.0 -1.5 >sigma
1 13 ASN 6 0 8 0 0.0 -1.5 >sigma
1 14 VAL 5 2 9 2 22.2 -0.3 .
1 15 SER 4 1 10 1 10.0 -0.9 .
1 16 VAL 5 2 10 2 20.0 -0.4 .
1 17 ASP 4 3 10 3 30.0 0.1 .
1 18 ASP 4 1 6 1 16.7 -0.6 .
1 19 THR 4 2 8 2 25.0 -0.1 .
1 20 THR 4 2 8 2 25.0 -0.1 .
1 21 ALA 3 4 15 4 26.7 -0.1 .
1 22 THR 4 2 10 2 20.0 -0.4 .
1 23 PRO 5 0 12 0 0.0 -1.5 >sigma
1 24 LYS 7 2 16 2 12.5 -0.8 .
1 25 THR 4 2 5 2 40.0 0.7 .
1 26 VAL 5 3 8 3 37.5 0.5 .
1 27 LEU 7 3 9 3 33.3 0.3 .
1 28 SER 4 1 9 1 11.1 -0.9 .
1 29 ASP 4 0 7 0 0.0 -1.5 >sigma
1 30 SER 4 0 5 0 0.0 -1.5 >sigma
1 31 ALA 3 1 4 1 25.0 -0.1 .
1 32 HIS 6 2 6 2 33.3 0.3 .
1 33 PHE 7 1 7 1 14.3 -0.7 .
1 34 ASP 4 5 11 4 36.4 0.5 .
1 35 VAL 5 15 11 9 81.8 2.9 >sigma
1 36 LYS 7 11 14 7 50.0 1.2 >sigma
1 37 HIS 6 13 20 4 20.0 -0.4 .
1 38 PRO 5 1 13 1 7.7 -1.1 >sigma
1 39 LEU 7 29 51 14 27.5 -0.0 .
1 40 ASN 6 19 18 11 61.1 1.8 >sigma
1 41 THR 4 24 32 11 34.4 0.4 .
1 42 LYS 7 14 13 4 30.8 0.2 .
1 43 TRP 10 24 44 9 20.5 -0.4 .
1 44 THR 4 20 28 7 25.0 -0.1 .
1 45 LEU 7 31 72 9 12.5 -0.8 .
1 46 TRP 10 24 54 8 14.8 -0.7 .
1 47 TYR 6 28 48 13 27.1 -0.0 .
1 48 THR 4 14 44 9 20.5 -0.4 .
1 49 LYS 7 3 14 2 14.3 -0.7 .
1 50 PRO 5 0 20 0 0.0 -1.5 >sigma
1 51 ALA 3 10 18 8 44.4 0.9 .
1 52 VAL 5 18 17 12 70.6 2.3 >sigma
1 53 ASP 4 19 16 14 87.5 3.2 >sigma
1 54 LYS 7 12 11 7 63.6 1.9 >sigma
1 55 SER 4 13 13 8 61.5 1.8 >sigma
1 56 GLU 5 17 19 10 52.6 1.3 >sigma
1 57 SER 4 19 22 12 54.5 1.4 >sigma
1 58 TRP 10 20 34 6 17.6 -0.5 .
1 59 SER 4 21 18 10 55.6 1.5 >sigma
1 60 ASP 4 22 20 11 55.0 1.5 >sigma
1 61 LEU 7 36 60 20 33.3 0.3 .
1 62 LEU 7 33 43 12 27.9 0.0 .
1 63 ARG 7 12 25 8 32.0 0.2 .
1 64 PRO 5 3 18 1 5.6 -1.2 >sigma
1 65 VAL 5 21 36 12 33.3 0.3 .
1 66 THR 4 16 36 9 25.0 -0.1 .
1 67 SER 4 15 16 4 25.0 -0.1 .
1 68 PHE 7 22 30 9 30.0 0.1 .
1 69 GLN 7 26 32 9 28.1 0.0 .
1 70 THR 4 30 36 12 33.3 0.3 .
1 71 VAL 5 18 33 8 24.2 -0.2 .
1 72 GLU 5 18 25 9 36.0 0.4 .
1 73 GLU 5 13 30 7 23.3 -0.2 .
1 74 PHE 7 22 58 9 15.5 -0.6 .
1 75 TRP 10 17 38 8 21.1 -0.4 .
1 76 ALA 3 12 28 7 25.0 -0.1 .
1 77 ILE 6 15 55 9 16.4 -0.6 .
1 78 ILE 6 15 63 10 15.9 -0.6 .
1 79 GLN 7 19 30 12 40.0 0.7 .
1 80 ASN 6 19 29 10 34.5 0.4 .
1 81 ILE 6 12 20 5 25.0 -0.1 .
1 82 PRO 5 2 43 1 2.3 -1.3 >sigma
1 83 GLU 5 18 29 4 13.8 -0.7 .
1 84 PRO 5 2 16 2 12.5 -0.8 .
1 85 HIS 6 15 14 7 50.0 1.2 >sigma
1 86 GLU 5 14 18 7 38.9 0.6 .
1 87 LEU 7 21 58 11 19.0 -0.5 .
1 88 PRO 5 3 11 1 9.1 -1.0 .
1 89 LEU 7 14 33 5 15.2 -0.7 .
1 90 LYS 7 18 23 9 39.1 0.6 .
1 91 SER 4 19 31 11 35.5 0.4 .
1 92 ASP 4 10 26 6 23.1 -0.2 .
1 93 TYR 6 14 43 9 20.9 -0.4 .
1 94 HIS 6 9 35 6 17.1 -0.6 .
1 95 VAL 5 18 50 9 18.0 -0.5 .
1 96 PHE 7 26 55 11 20.0 -0.4 .
1 97 ARG 7 14 21 9 42.9 0.8 .
1 98 ASN 6 17 11 6 54.5 1.4 >sigma
1 99 ASP 4 8 14 8 57.1 1.6 >sigma
1 100 VAL 5 27 43 11 25.6 -0.1 .
1 101 ARG 7 14 19 5 26.3 -0.1 .
1 102 PRO 5 0 25 0 0.0 -1.5 >sigma
1 103 GLU 5 14 35 4 11.4 -0.9 .
1 104 TRP 10 12 41 6 14.6 -0.7 .
1 105 GLU 5 11 22 6 27.3 -0.0 .
1 106 ASP 4 31 32 16 50.0 1.2 >sigma
1 107 GLU 5 20 56 11 19.6 -0.4 .
1 108 ALA 3 21 33 10 30.3 0.1 .
1 109 ASN 6 31 23 12 52.2 1.3 >sigma
1 110 ALA 3 23 24 12 50.0 1.2 >sigma
1 111 LYS 7 13 44 8 18.2 -0.5 .
1 112 GLY 3 14 18 7 38.9 0.6 .
1 113 GLY 3 16 15 6 40.0 0.7 .
1 114 LYS 7 11 48 5 10.4 -0.9 .
1 115 TRP 10 31 72 14 19.4 -0.4 .
1 116 SER 4 18 20 9 45.0 0.9 .
1 117 PHE 7 22 70 10 14.3 -0.7 .
1 118 GLN 7 9 22 2 9.1 -1.0 .
1 119 LEU 7 18 31 8 25.8 -0.1 .
1 120 ARG 7 6 13 6 46.2 1.0 .
1 121 GLY 3 4 8 4 50.0 1.2 >sigma
1 122 LYS 7 7 10 4 40.0 0.7 .
1 123 GLY 3 7 12 5 41.7 0.7 .
1 124 ALA 3 11 12 7 58.3 1.6 >sigma
1 125 ASP 4 12 13 6 46.2 1.0 .
1 126 ILE 6 23 40 9 22.5 -0.3 .
1 127 ASP 4 3 33 2 6.1 -1.1 >sigma
1 128 GLU 5 8 25 5 20.0 -0.4 .
1 129 LEU 7 11 30 8 26.7 -0.1 .
1 130 TRP 10 20 51 10 19.6 -0.4 .
1 131 LEU 7 19 56 9 16.1 -0.6 .
1 132 ARG 7 10 25 6 24.0 -0.2 .
1 133 THR 4 10 27 6 22.2 -0.3 .
1 134 LEU 7 19 56 8 14.3 -0.7 .
1 135 LEU 7 14 47 9 19.1 -0.5 .
1 136 ALA 3 14 24 9 37.5 0.5 .
1 137 VAL 5 15 34 8 23.5 -0.2 .
1 138 ILE 6 25 43 12 27.9 0.0 .
1 139 GLY 3 12 18 7 38.9 0.6 .
1 140 GLU 5 11 10 3 30.0 0.1 .
1 141 THR 4 14 7 6 85.7 3.1 >sigma
1 142 ILE 6 14 13 7 53.8 1.4 >sigma
1 143 ASP 4 15 12 8 66.7 2.1 >sigma
1 144 GLU 5 5 8 4 50.0 1.2 >sigma
1 145 ASP 4 9 11 6 54.5 1.4 >sigma
1 146 ASP 4 10 17 7 41.2 0.7 .
1 147 SER 4 14 10 4 40.0 0.7 .
1 148 GLN 7 0 14 0 0.0 -1.5 >sigma
1 149 ILE 6 17 51 5 9.8 -0.9 .
1 150 ASN 6 22 44 10 22.7 -0.3 .
1 151 GLY 3 14 29 10 34.5 0.4 .
1 152 VAL 5 19 47 8 17.0 -0.6 .
1 153 VAL 5 18 47 13 27.7 0.0 .
1 154 LEU 7 26 61 12 19.7 -0.4 .
1 155 SER 4 15 16 9 56.3 1.5 >sigma
1 156 ILE 6 28 71 12 16.9 -0.6 .
1 157 ARG 7 19 24 8 33.3 0.3 .
1 158 LYS 7 8 16 3 18.8 -0.5 .
1 159 GLY 3 2 8 2 25.0 -0.1 .
1 160 GLY 3 13 10 5 50.0 1.2 >sigma
1 161 ASN 6 22 29 8 27.6 -0.0 .
1 162 LYS 7 17 30 7 23.3 -0.2 .
1 163 PHE 7 18 48 9 18.8 -0.5 .
1 164 ALA 3 21 26 11 42.3 0.8 .
1 165 LEU 7 20 55 9 16.4 -0.6 .
1 166 TRP 10 36 78 15 19.2 -0.4 .
1 167 THR 4 26 41 13 31.7 0.2 .
1 168 LYS 7 13 28 8 28.6 0.0 .
1 169 SER 4 17 17 13 76.5 2.6 >sigma
1 170 GLU 5 9 9 7 77.8 2.7 >sigma
1 171 ASP 4 15 18 12 66.7 2.1 >sigma
1 172 LYS 7 12 37 8 21.6 -0.3 .
1 173 GLU 5 13 21 8 38.1 0.6 .
1 174 PRO 5 1 29 1 3.4 -1.3 >sigma
1 175 LEU 7 33 66 13 19.7 -0.4 .
1 176 LEU 7 19 45 11 24.4 -0.2 .
1 177 ARG 7 12 19 6 31.6 0.2 .
1 178 ILE 6 12 38 7 18.4 -0.5 .
1 179 GLY 3 17 29 11 37.9 0.5 .
1 180 GLY 3 12 18 6 33.3 0.3 .
1 181 LYS 7 11 19 8 42.1 0.8 .
1 182 PHE 7 15 52 7 13.5 -0.8 .
1 183 LYS 7 18 56 11 19.6 -0.4 .
1 184 GLN 7 28 24 10 41.7 0.7 .
1 185 VAL 5 20 35 9 25.7 -0.1 .
1 186 LEU 7 25 51 7 13.7 -0.7 .
1 187 LYS 7 17 13 6 46.2 1.0 .
1 188 LEU 7 23 44 9 20.5 -0.4 .
1 189 THR 4 12 15 7 46.7 1.0 >sigma
1 190 ASP 4 1 9 1 11.1 -0.9 .
1 191 ASP 4 7 12 1 8.3 -1.0 >sigma
1 192 GLY 3 3 8 1 12.5 -0.8 .
1 193 HIS 6 12 13 5 38.5 0.6 .
1 194 LEU 7 17 66 8 12.1 -0.8 .
1 195 GLU 5 20 33 10 30.3 0.1 .
1 196 PHE 7 19 67 10 14.9 -0.7 .
1 197 PHE 7 13 46 5 10.9 -0.9 .
1 198 PRO 5 1 31 1 3.2 -1.3 >sigma
1 199 HIS 6 15 28 8 28.6 0.0 .
1 200 SER 4 8 17 4 23.5 -0.2 .
1 201 SER 4 9 18 4 22.2 -0.3 .
1 202 ALA 3 15 13 6 46.2 1.0 .
1 203 ASN 6 14 11 6 54.5 1.4 >sigma
1 204 GLY 3 9 7 5 71.4 2.3 >sigma
1 205 ARG 7 7 8 5 62.5 1.9 >sigma
1 206 HIS 6 4 9 3 33.3 0.3 .
1 207 PRO 5 0 8 0 0.0 -1.5 >sigma
1 208 GLN 7 0 10 0 0.0 -1.5 >sigma
1 209 PRO 5 0 30 0 0.0 -1.5 >sigma
1 210 SER 4 13 24 4 16.7 -0.6 .
1 211 ILE 6 21 40 7 17.5 -0.5 .
1 212 THR 4 17 24 9 37.5 0.5 .
1 213 LEU 7 20 32 10 31.3 0.2 .
stop_
save_
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