NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
|
|
393917 |
1qu5   |
cing | recoord | 4-filtered-FRED | Wattos | check | completeness | distance |
data_1qu5
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 16
_NOE_completeness_stats.Residue_count 182
_NOE_completeness_stats.Total_atom_count 2945
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 1051
_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 35.3
_NOE_completeness_stats.Constraint_unexpanded_count 2559
_NOE_completeness_stats.Constraint_count 2559
_NOE_completeness_stats.Constraint_exp_unfiltered_count 2875
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 95
_NOE_completeness_stats.Constraint_intraresidue_count 784
_NOE_completeness_stats.Constraint_surplus_count 64
_NOE_completeness_stats.Constraint_observed_count 1616
_NOE_completeness_stats.Constraint_expected_count 2825
_NOE_completeness_stats.Constraint_matched_count 996
_NOE_completeness_stats.Constraint_unmatched_count 620
_NOE_completeness_stats.Constraint_exp_nonobs_count 1829
_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 532 729 382 52.4 1.0 >sigma
medium-range 219 382 105 27.5 -0.6 .
long-range 865 1714 509 29.7 -0.4 .
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 76 45 0 11 0 13 0 0 5 2 . 14 59.2 59.2
shell 2.00 2.50 310 180 0 64 0 39 4 4 20 5 . 44 58.1 58.3
shell 2.50 3.00 526 248 0 40 0 55 2 11 48 7 . 85 47.1 51.9
shell 3.00 3.50 767 253 0 4 0 48 3 16 74 5 . 103 33.0 43.2
shell 3.50 4.00 1146 270 0 0 0 58 2 17 79 5 . 109 23.6 35.3
shell 4.00 4.50 1779 262 0 0 0 2 0 22 103 8 . 127 14.7 27.3
shell 4.50 5.00 2653 216 0 0 0 0 0 0 100 5 . 111 8.1 20.3
shell 5.00 5.50 3053 89 0 0 0 0 0 0 20 1 . 68 2.9 15.2
shell 5.50 6.00 3545 32 0 0 0 0 0 0 0 0 . 32 0.9 11.5
shell 6.00 6.50 4044 14 0 0 0 0 0 0 0 0 . 14 0.3 9.0
shell 6.50 7.00 4556 4 0 0 0 0 0 0 0 0 . 4 0.1 7.2
shell 7.00 7.50 5029 1 0 0 0 0 0 0 0 0 . 1 0.0 5.9
shell 7.50 8.00 5448 2 0 0 0 0 0 0 0 0 . 2 0.0 4.9
shell 8.00 8.50 5881 0 0 0 0 0 0 0 0 0 . 0 0.0 4.2
shell 8.50 9.00 6201 0 0 0 0 0 0 0 0 0 . 0 0.0 3.6
sums . . 45014 1616 0 119 0 215 11 70 449 38 . 714 . .
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 GLU 5 0 3 0 0.0 -1.7 >sigma
1 2 ALA 3 0 6 0 0.0 -1.7 >sigma
1 3 GLU 5 0 8 0 0.0 -1.7 >sigma
1 4 THR 4 0 9 0 0.0 -1.7 >sigma
1 5 ARG 7 0 9 0 0.0 -1.7 >sigma
1 6 GLU 5 0 8 0 0.0 -1.7 >sigma
1 7 GLN 7 0 7 0 0.0 -1.7 >sigma
1 8 LYS 7 0 7 0 0.0 -1.7 >sigma
1 9 LEU 7 0 7 0 0.0 -1.7 >sigma
1 10 LEU 7 0 8 0 0.0 -1.7 >sigma
1 11 HIS 6 0 7 0 0.0 -1.7 >sigma
1 12 SER 4 0 7 0 0.0 -1.7 >sigma
1 13 ASN 6 0 7 0 0.0 -1.7 >sigma
1 14 ASN 6 0 7 0 0.0 -1.7 >sigma
1 15 THR 4 0 8 0 0.0 -1.7 >sigma
1 16 GLU 5 0 8 0 0.0 -1.7 >sigma
1 17 ASN 6 0 8 0 0.0 -1.7 >sigma
1 18 VAL 5 0 9 0 0.0 -1.7 >sigma
1 19 LYS 7 0 10 0 0.0 -1.7 >sigma
1 20 SER 4 0 8 0 0.0 -1.7 >sigma
1 21 SER 4 0 7 0 0.0 -1.7 >sigma
1 22 LYS 7 0 9 0 0.0 -1.7 >sigma
1 23 LYS 7 0 10 0 0.0 -1.7 >sigma
1 24 LYS 7 0 9 0 0.0 -1.7 >sigma
1 25 GLY 3 1 7 1 14.3 -1.0 >sigma
1 26 ASN 6 4 7 4 57.1 0.9 .
1 27 GLY 3 9 18 7 38.9 0.1 .
1 28 ARG 7 21 26 11 42.3 0.3 .
1 29 PHE 7 65 83 42 50.6 0.6 .
1 30 LEU 7 54 78 30 38.5 0.1 .
1 31 THR 4 36 33 22 66.7 1.4 >sigma
1 32 LEU 7 27 72 16 22.2 -0.7 .
1 33 LYS 7 19 37 12 32.4 -0.2 .
1 34 PRO 5 12 55 10 18.2 -0.8 .
1 35 LEU 7 32 42 15 35.7 -0.0 .
1 36 PRO 5 9 17 8 47.1 0.5 .
1 37 ASP 4 9 13 6 46.2 0.4 .
1 38 SER 4 16 30 10 33.3 -0.1 .
1 39 ILE 6 18 34 11 32.4 -0.2 .
1 40 ILE 6 28 59 18 30.5 -0.3 .
1 41 GLN 7 14 22 11 50.0 0.6 .
1 42 GLU 5 19 19 11 57.9 1.0 .
1 43 SER 4 21 25 17 68.0 1.4 >sigma
1 44 LEU 7 18 46 12 26.1 -0.5 .
1 45 GLU 5 18 21 11 52.4 0.7 .
1 46 ILE 6 45 75 29 38.7 0.1 .
1 47 GLN 7 26 21 12 57.1 0.9 .
1 48 GLN 7 31 31 20 64.5 1.3 >sigma
1 49 GLY 3 5 32 4 12.5 -1.1 >sigma
1 50 VAL 5 20 39 17 43.6 0.3 .
1 51 ASN 6 27 42 18 42.9 0.3 .
1 52 PRO 5 34 48 21 43.8 0.3 .
1 53 PHE 7 41 77 27 35.1 -0.1 .
1 54 PHE 7 39 66 26 39.4 0.1 .
1 55 ILE 6 35 66 18 27.3 -0.4 .
1 56 GLY 3 13 31 6 19.4 -0.8 .
1 57 ARG 7 12 50 9 18.0 -0.8 .
1 58 SER 4 21 26 14 53.8 0.8 .
1 59 GLU 5 17 18 10 55.6 0.9 .
1 60 ASP 4 14 13 8 61.5 1.2 >sigma
1 61 CYS 4 20 27 11 40.7 0.2 .
1 62 ASN 6 21 34 13 38.2 0.1 .
1 63 CYS 4 23 31 14 45.2 0.4 .
1 64 LYS 7 18 33 11 33.3 -0.1 .
1 65 ILE 6 22 74 14 18.9 -0.8 .
1 66 GLU 5 11 19 9 47.4 0.5 .
1 67 ASP 4 25 39 15 38.5 0.1 .
1 68 ASN 6 7 15 5 33.3 -0.1 .
1 69 ARG 7 11 39 8 20.5 -0.7 .
1 70 LEU 7 41 84 28 33.3 -0.1 .
1 71 SER 4 15 23 7 30.4 -0.3 .
1 72 ARG 7 15 36 13 36.1 -0.0 .
1 73 VAL 5 25 34 12 35.3 -0.1 .
1 74 HIS 6 35 65 23 35.4 -0.0 .
1 75 CYS 4 23 37 16 43.2 0.3 .
1 76 PHE 7 44 70 26 37.1 0.0 .
1 77 ILE 6 41 67 23 34.3 -0.1 .
1 78 PHE 7 58 76 31 40.8 0.2 .
1 79 LYS 7 32 72 19 26.4 -0.5 .
1 80 LYS 7 22 41 13 31.7 -0.2 .
1 81 ARG 7 21 29 12 41.4 0.2 .
1 82 HIS 6 27 32 18 56.3 0.9 .
1 83 ALA 3 14 13 11 84.6 2.2 >sigma
1 84 VAL 5 13 10 8 80.0 2.0 >sigma
1 85 GLY 3 6 8 5 62.5 1.2 >sigma
1 86 LYS 7 4 6 4 66.7 1.4 >sigma
1 87 SER 4 5 6 4 66.7 1.4 >sigma
1 88 MET 6 5 5 4 80.0 2.0 >sigma
1 89 TYR 6 9 6 6 100.0 2.9 >sigma
1 90 GLU 5 8 9 7 77.8 1.9 >sigma
1 91 SER 4 5 9 5 55.6 0.9 .
1 92 PRO 5 7 11 6 54.5 0.8 .
1 93 ALA 3 13 14 11 78.6 1.9 >sigma
1 94 GLN 7 7 7 6 85.7 2.3 >sigma
1 95 GLY 3 17 14 9 64.3 1.3 >sigma
1 96 LEU 7 28 38 17 44.7 0.4 .
1 97 ASP 4 28 28 15 53.6 0.8 .
1 98 ASP 4 19 21 11 52.4 0.7 .
1 99 ILE 6 29 62 18 29.0 -0.3 .
1 100 TRP 10 58 70 30 42.9 0.3 .
1 101 TYR 6 56 74 35 47.3 0.5 .
1 102 CYS 4 15 26 8 30.8 -0.3 .
1 103 HIS 6 26 59 19 32.2 -0.2 .
1 104 THR 4 27 34 16 47.1 0.5 .
1 105 GLY 3 12 17 7 41.2 0.2 .
1 106 THR 4 15 21 10 47.6 0.5 .
1 107 ASN 6 18 33 12 36.4 -0.0 .
1 108 VAL 5 23 39 13 33.3 -0.1 .
1 109 SER 4 16 32 10 31.3 -0.2 .
1 110 TYR 6 37 50 19 38.0 0.1 .
1 111 LEU 7 47 57 27 47.4 0.5 .
1 112 ASN 6 7 12 3 25.0 -0.5 .
1 113 ASN 6 0 10 0 0.0 -1.7 >sigma
1 114 ASN 6 13 31 5 16.1 -0.9 .
1 115 ARG 7 19 23 12 52.2 0.7 .
1 116 MET 6 24 65 13 20.0 -0.8 .
1 117 ILE 6 12 22 6 27.3 -0.4 .
1 118 GLN 7 26 32 14 43.8 0.3 .
1 119 GLY 3 7 17 5 29.4 -0.3 .
1 120 THR 4 24 36 15 41.7 0.2 .
1 121 LYS 7 18 55 12 21.8 -0.7 .
1 122 PHE 7 46 81 28 34.6 -0.1 .
1 123 LEU 7 36 33 18 54.5 0.8 .
1 124 LEU 7 36 73 22 30.1 -0.3 .
1 125 GLN 7 21 41 11 26.8 -0.4 .
1 126 ASP 4 20 30 13 43.3 0.3 .
1 127 GLY 3 14 15 9 60.0 1.1 >sigma
1 128 ASP 4 18 27 13 48.1 0.5 .
1 129 GLU 5 18 23 8 34.8 -0.1 .
1 130 ILE 6 31 63 21 33.3 -0.1 .
1 131 LYS 7 14 37 11 29.7 -0.3 .
1 132 ILE 6 21 82 11 13.4 -1.1 >sigma
1 133 ILE 6 17 67 15 22.4 -0.6 .
1 134 TRP 10 22 35 16 45.7 0.4 .
1 135 ASP 4 4 12 4 33.3 -0.1 .
1 136 LYS 7 8 20 8 40.0 0.2 .
1 137 ASN 6 5 10 4 40.0 0.2 .
1 138 ASN 6 3 8 3 37.5 0.0 .
1 139 LYS 7 9 6 6 100.0 2.9 >sigma
1 140 PHE 7 20 47 13 27.7 -0.4 .
1 141 VAL 5 25 32 14 43.8 0.3 .
1 142 ILE 6 14 90 12 13.3 -1.1 >sigma
1 143 GLY 3 15 23 8 34.8 -0.1 .
1 144 PHE 7 36 82 24 29.3 -0.3 .
1 145 LYS 7 26 48 15 31.3 -0.2 .
1 146 VAL 5 26 59 18 30.5 -0.3 .
1 147 GLU 5 18 31 10 32.3 -0.2 .
1 148 ILE 6 48 69 35 50.7 0.7 .
1 149 ASN 6 16 23 9 39.1 0.1 .
1 150 ASP 4 19 26 16 61.5 1.2 >sigma
1 151 THR 4 27 38 19 50.0 0.6 .
1 152 THR 4 8 10 6 60.0 1.1 >sigma
1 153 GLY 3 9 9 8 88.9 2.4 >sigma
1 154 LEU 7 28 57 18 31.6 -0.2 .
1 155 PHE 7 29 45 17 37.8 0.1 .
1 156 ASN 6 15 24 4 16.7 -0.9 .
1 157 GLU 5 10 15 7 46.7 0.5 .
1 158 GLY 3 7 25 7 28.0 -0.4 .
1 159 LEU 7 18 13 5 38.5 0.1 .
1 160 GLY 3 12 23 8 34.8 -0.1 .
1 161 MET 6 13 16 10 62.5 1.2 >sigma
1 162 LEU 7 10 8 6 75.0 1.8 >sigma
1 163 GLN 7 6 8 5 62.5 1.2 >sigma
1 164 GLU 5 4 8 4 50.0 0.6 .
1 165 GLN 7 6 6 4 66.7 1.4 >sigma
1 166 ARG 7 17 30 8 26.7 -0.4 .
1 167 VAL 5 15 16 9 56.3 0.9 .
1 168 VAL 5 31 42 19 45.2 0.4 .
1 169 LEU 7 21 36 12 33.3 -0.1 .
1 170 LYS 7 12 15 7 46.7 0.5 .
1 171 GLN 7 7 14 4 28.6 -0.4 .
1 172 THR 4 18 15 8 53.3 0.8 .
1 173 ALA 3 14 19 7 36.8 0.0 .
1 174 GLU 5 14 27 9 33.3 -0.1 .
1 175 GLU 5 19 43 6 14.0 -1.0 >sigma
1 176 LYS 7 17 45 5 11.1 -1.2 >sigma
1 177 ASP 4 19 20 7 35.0 -0.1 .
1 178 LEU 7 37 56 16 28.6 -0.4 .
1 179 VAL 5 28 66 21 31.8 -0.2 .
1 180 LYS 7 11 40 7 17.5 -0.9 .
1 181 LYS 7 11 11 7 63.6 1.2 >sigma
1 182 LEU 7 29 33 14 42.4 0.3 .
stop_
save_
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