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 |
|
|
470853 |
1ap7   |
cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_1ap7
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 20
_NOE_completeness_stats.Residue_count 168
_NOE_completeness_stats.Total_atom_count 2518
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 889
_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 50.9
_NOE_completeness_stats.Constraint_unexpanded_count 2656
_NOE_completeness_stats.Constraint_count 4811
_NOE_completeness_stats.Constraint_exp_unfiltered_count 2678
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 15
_NOE_completeness_stats.Constraint_intraresidue_count 323
_NOE_completeness_stats.Constraint_surplus_count 558
_NOE_completeness_stats.Constraint_observed_count 3915
_NOE_completeness_stats.Constraint_expected_count 2397
_NOE_completeness_stats.Constraint_matched_count 1221
_NOE_completeness_stats.Constraint_unmatched_count 2694
_NOE_completeness_stats.Constraint_exp_nonobs_count 1176
_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 822 773 496 64.2 0.9 .
medium-range 998 603 311 51.6 -0.0 .
long-range 2095 1021 414 40.5 -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 21 15 0 0 4 0 0 0 11 0 . 0 71.4 71.4
shell 2.00 2.50 151 108 0 8 31 0 0 0 61 0 . 8 71.5 71.5
shell 2.50 3.00 457 323 0 7 54 0 0 0 241 0 . 21 70.7 70.9
shell 3.00 3.50 694 336 0 2 33 0 0 0 233 0 . 68 48.4 59.1
shell 3.50 4.00 1074 439 0 2 17 0 0 0 298 0 . 122 40.9 50.9
shell 4.00 4.50 1613 449 0 0 16 0 0 0 272 0 . 161 27.8 41.6
shell 4.50 5.00 2223 417 0 0 5 0 0 0 234 0 . 178 18.8 33.5
shell 5.00 5.50 2848 322 0 0 1 0 0 0 166 0 . 155 11.3 26.5
shell 5.50 6.00 3245 223 0 0 4 0 0 0 106 0 . 113 6.9 21.4
shell 6.00 6.50 3587 162 0 0 1 0 0 0 73 0 . 88 4.5 17.6
shell 6.50 7.00 3841 127 0 0 1 0 0 0 64 0 . 62 3.3 14.8
shell 7.00 7.50 4200 103 0 0 3 0 0 0 53 0 . 47 2.5 12.6
shell 7.50 8.00 4625 77 0 0 2 0 0 0 37 0 . 38 1.7 10.9
shell 8.00 8.50 4950 49 0 0 2 0 0 0 28 0 . 19 1.0 9.4
shell 8.50 9.00 5379 40 0 0 1 0 0 0 21 0 . 18 0.7 8.2
sums . . 38908 3190 0 19 175 0 0 0 1,898 0 . 1,098 . .
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 2 2 0 0.0 -2.7 >sigma
1 2 SER 4 21 6 0 0.0 -2.7 >sigma
1 3 MET 6 10 8 0 0.0 -2.7 >sigma
1 4 LEU 7 12 8 0 0.0 -2.7 >sigma
1 5 LEU 7 7 8 0 0.0 -2.7 >sigma
1 6 GLU 5 19 8 0 0.0 -2.7 >sigma
1 7 GLU 5 10 6 1 16.7 -1.8 >sigma
1 8 VAL 5 24 19 4 21.1 -1.6 >sigma
1 9 CYS 4 7 10 1 10.0 -2.2 >sigma
1 10 VAL 5 43 32 10 31.3 -1.1 >sigma
1 11 GLY 3 22 24 9 37.5 -0.8 .
1 12 ASP 4 27 14 4 28.6 -1.2 >sigma
1 13 ARG 7 43 28 10 35.7 -0.8 .
1 14 LEU 7 52 70 12 17.1 -1.8 >sigma
1 15 SER 4 55 26 14 53.8 0.1 .
1 16 GLY 3 19 10 6 60.0 0.4 .
1 17 ALA 3 71 24 13 54.2 0.1 .
1 18 ALA 3 62 36 18 50.0 -0.1 .
1 19 ALA 3 45 29 20 69.0 0.9 .
1 20 ARG 7 39 16 11 68.8 0.8 .
1 21 GLY 3 28 19 10 52.6 0.0 .
1 22 ASP 4 32 19 7 36.8 -0.8 .
1 23 VAL 5 46 33 21 63.6 0.6 .
1 24 GLN 7 40 18 13 72.2 1.0 >sigma
1 25 GLU 5 41 30 15 50.0 -0.1 .
1 26 VAL 5 78 54 23 42.6 -0.5 .
1 27 ARG 7 84 30 20 66.7 0.7 .
1 28 ARG 7 48 20 12 60.0 0.4 .
1 29 LEU 7 66 59 23 39.0 -0.7 .
1 30 LEU 7 66 47 20 42.6 -0.5 .
1 31 HIS 6 40 15 11 73.3 1.1 >sigma
1 32 ARG 7 44 21 14 66.7 0.7 .
1 33 GLU 5 47 23 17 73.9 1.1 >sigma
1 34 LEU 7 25 9 6 66.7 0.7 .
1 35 VAL 5 50 53 13 24.5 -1.4 >sigma
1 36 HIS 6 26 19 11 57.9 0.3 .
1 37 PRO 5 48 36 16 44.4 -0.4 .
1 38 ASP 4 28 13 9 69.2 0.9 .
1 39 ALA 3 55 30 18 60.0 0.4 .
1 40 LEU 7 53 26 19 73.1 1.1 >sigma
1 41 ASN 6 29 24 14 58.3 0.3 .
1 42 ARG 7 34 10 7 70.0 0.9 .
1 43 PHE 7 28 9 7 77.8 1.3 >sigma
1 44 GLY 3 19 13 13 100.0 2.4 >sigma
1 45 LYS 7 38 24 14 58.3 0.3 .
1 46 THR 4 43 27 17 63.0 0.5 .
1 47 ALA 3 29 29 13 44.8 -0.4 .
1 48 LEU 7 64 60 25 41.7 -0.5 .
1 49 GLN 7 44 43 18 41.9 -0.5 .
1 50 VAL 5 56 36 25 69.4 0.9 .
1 51 MET 6 86 47 31 66.0 0.7 .
1 52 MET 6 51 25 13 52.0 -0.0 .
1 53 PHE 7 80 66 33 50.0 -0.1 .
1 54 GLY 3 9 14 4 28.6 -1.2 >sigma
1 55 SER 4 42 30 11 36.7 -0.8 .
1 56 PRO 5 63 25 20 80.0 1.4 >sigma
1 57 ALA 3 45 26 18 69.2 0.9 .
1 58 VAL 5 69 51 17 33.3 -1.0 .
1 59 ALA 3 56 37 24 64.9 0.6 .
1 60 LEU 7 59 37 23 62.2 0.5 .
1 61 GLU 5 45 29 18 62.1 0.5 .
1 62 LEU 7 79 54 19 35.2 -0.9 .
1 63 LEU 7 62 46 17 37.0 -0.8 .
1 64 LYS 7 44 23 12 52.2 -0.0 .
1 65 GLN 7 46 32 14 43.8 -0.4 .
1 66 GLY 3 26 12 7 58.3 0.3 .
1 67 ALA 3 54 27 16 59.3 0.4 .
1 68 SER 4 20 10 6 60.0 0.4 .
1 69 PRO 5 56 32 16 50.0 -0.1 .
1 70 ASN 6 25 15 8 53.3 0.1 .
1 71 VAL 5 43 33 21 63.6 0.6 .
1 72 GLN 7 38 22 15 68.2 0.8 .
1 73 ASP 4 31 13 6 46.2 -0.3 .
1 74 ALA 3 11 8 2 25.0 -1.4 >sigma
1 75 SER 4 22 7 4 57.1 0.3 .
1 76 GLY 3 22 14 9 64.3 0.6 .
1 77 THR 4 39 18 11 61.1 0.5 .
1 78 SER 4 44 22 15 68.2 0.8 .
1 79 PRO 5 42 41 15 36.6 -0.8 .
1 80 VAL 5 47 42 16 38.1 -0.7 .
1 81 HIS 6 68 33 23 69.7 0.9 .
1 82 ASP 4 46 18 15 83.3 1.6 >sigma
1 83 ALA 3 53 37 20 54.1 0.1 .
1 84 ALA 3 65 32 15 46.9 -0.3 .
1 85 ARG 7 66 24 17 70.8 1.0 .
1 86 THR 4 43 20 13 65.0 0.7 .
1 87 GLY 3 24 15 9 60.0 0.4 .
1 88 PHE 7 52 28 16 57.1 0.3 .
1 89 LEU 7 68 55 24 43.6 -0.4 .
1 90 ASP 4 29 15 9 60.0 0.4 .
1 91 THR 4 91 42 26 61.9 0.5 .
1 92 LEU 7 88 69 28 40.6 -0.6 .
1 93 LYS 7 79 45 23 51.1 -0.1 .
1 94 VAL 5 74 38 22 57.9 0.3 .
1 95 LEU 7 70 73 25 34.2 -0.9 .
1 96 VAL 5 81 63 31 49.2 -0.2 .
1 97 GLU 5 41 22 11 50.0 -0.1 .
1 98 HIS 6 28 20 8 40.0 -0.6 .
1 99 GLY 3 24 9 5 55.6 0.2 .
1 100 ALA 3 43 26 11 42.3 -0.5 .
1 101 ASP 4 28 13 8 61.5 0.5 .
1 102 VAL 5 67 35 16 45.7 -0.3 .
1 103 ASN 6 34 18 15 83.3 1.6 >sigma
1 104 ALA 3 46 19 15 78.9 1.4 >sigma
1 105 LEU 7 62 37 22 59.5 0.4 .
1 106 ASP 4 30 13 10 76.9 1.3 >sigma
1 107 SER 4 36 9 8 88.9 1.9 >sigma
1 108 THR 4 29 9 6 66.7 0.7 .
1 109 GLY 3 37 19 15 78.9 1.4 >sigma
1 110 SER 4 47 20 10 50.0 -0.1 .
1 111 LEU 7 79 50 29 58.0 0.3 .
1 112 PRO 5 70 48 22 45.8 -0.3 .
1 113 ILE 6 94 83 39 47.0 -0.3 .
1 114 HIS 6 84 42 23 54.8 0.1 .
1 115 LEU 7 81 44 21 47.7 -0.2 .
1 116 ALA 3 87 44 23 52.3 0.0 .
1 117 ILE 6 100 82 41 50.0 -0.1 .
1 118 ARG 7 76 34 19 55.9 0.2 .
1 119 GLU 5 31 24 17 70.8 1.0 .
1 120 GLY 3 43 20 13 65.0 0.7 .
1 121 HIS 6 50 33 20 60.6 0.4 .
1 122 SER 4 0 13 0 0.0 -2.7 >sigma
1 123 SER 4 18 16 3 18.8 -1.7 >sigma
1 124 VAL 5 85 67 30 44.8 -0.4 .
1 125 VAL 5 85 60 25 41.7 -0.5 .
1 126 SER 4 66 27 15 55.6 0.2 .
1 127 PHE 7 107 55 33 60.0 0.4 .
1 128 LEU 7 121 65 28 43.1 -0.5 .
1 129 ALA 3 64 32 21 65.6 0.7 .
1 130 PRO 5 34 27 10 37.0 -0.8 .
1 131 GLU 5 36 30 14 46.7 -0.3 .
1 132 SER 4 43 21 14 66.7 0.7 .
1 133 ASP 4 25 15 10 66.7 0.7 .
1 134 LEU 7 75 28 17 60.7 0.4 .
1 135 HIS 6 23 11 7 63.6 0.6 .
1 136 HIS 6 21 21 11 52.4 0.0 .
1 137 ARG 7 31 21 11 52.4 0.0 .
1 138 ASP 4 33 17 12 70.6 0.9 .
1 139 ALA 3 33 9 9 100.0 2.4 >sigma
1 140 SER 4 24 14 10 71.4 1.0 .
1 141 GLY 3 26 12 9 75.0 1.2 >sigma
1 142 LEU 7 45 37 17 45.9 -0.3 .
1 143 THR 4 33 26 17 65.4 0.7 .
1 144 PRO 5 64 43 16 37.2 -0.8 .
1 145 LEU 7 50 40 17 42.5 -0.5 .
1 146 GLU 5 46 29 16 55.2 0.2 .
1 147 LEU 7 76 63 32 50.8 -0.1 .
1 148 ALA 3 65 37 26 70.3 0.9 .
1 149 ARG 7 51 19 15 78.9 1.4 >sigma
1 150 GLN 7 60 21 16 76.2 1.2 >sigma
1 151 ARG 7 51 31 13 41.9 -0.5 .
1 152 GLY 3 33 8 6 75.0 1.2 >sigma
1 153 ALA 3 25 21 7 33.3 -1.0 .
1 154 GLN 7 19 20 0 0.0 -2.7 >sigma
1 155 ASN 6 6 17 5 29.4 -1.2 >sigma
1 156 LEU 7 77 59 23 39.0 -0.7 .
1 157 MET 6 92 37 25 67.6 0.8 .
1 158 ASP 4 45 23 18 78.3 1.3 >sigma
1 159 ILE 6 89 47 26 55.3 0.2 .
1 160 LEU 7 83 58 23 39.7 -0.6 .
1 161 GLN 7 57 29 18 62.1 0.5 .
1 162 GLY 3 29 10 7 70.0 0.9 .
1 163 HIS 6 24 21 12 57.1 0.3 .
1 164 MET 6 51 31 15 48.4 -0.2 .
1 165 MET 6 34 13 4 30.8 -1.1 >sigma
1 166 ILE 6 32 9 5 55.6 0.2 .
1 167 PRO 5 14 10 5 50.0 -0.1 .
1 168 MET 6 10 3 1 33.3 -1.0 .
stop_
save_
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