NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
651577 |
6wap   |
30741 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_6wap
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 10
_NOE_completeness_stats.Residue_count 231
_NOE_completeness_stats.Total_atom_count 3596
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 1269
_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 0.0
_NOE_completeness_stats.Constraint_unexpanded_count 807
_NOE_completeness_stats.Constraint_count 999
_NOE_completeness_stats.Constraint_exp_unfiltered_count 3072
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 999
_NOE_completeness_stats.Constraint_intraresidue_count 0
_NOE_completeness_stats.Constraint_surplus_count 0
_NOE_completeness_stats.Constraint_observed_count 0
_NOE_completeness_stats.Constraint_expected_count 3072
_NOE_completeness_stats.Constraint_matched_count 0
_NOE_completeness_stats.Constraint_unmatched_count 0
_NOE_completeness_stats.Constraint_exp_nonobs_count 3072
_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 0 1072 0 0.0 . >sigma
medium-range 0 994 0 0.0 . >sigma
long-range 0 1006 0 0.0 . >sigma
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 0 0 0 0 0 0 0 0 0 . 0 0.0 0.0
shell 2.00 2.50 251 0 0 0 0 0 0 0 0 0 . 0 0.0 0.0
shell 2.50 3.00 590 0 0 0 0 0 0 0 0 0 . 0 0.0 0.0
shell 3.00 3.50 824 0 0 0 0 0 0 0 0 0 . 0 0.0 0.0
shell 3.50 4.00 1386 0 0 0 0 0 0 0 0 0 . 0 0.0 0.0
shell 4.00 4.50 2186 0 0 0 0 0 0 0 0 0 . 0 0.0 0.0
shell 4.50 5.00 2993 0 0 0 0 0 0 0 0 0 . 0 0.0 0.0
shell 5.00 5.50 3694 0 0 0 0 0 0 0 0 0 . 0 0.0 0.0
shell 5.50 6.00 4431 0 0 0 0 0 0 0 0 0 . 0 0.0 0.0
shell 6.00 6.50 4516 0 0 0 0 0 0 0 0 0 . 0 0.0 0.0
shell 6.50 7.00 5175 0 0 0 0 0 0 0 0 0 . 0 0.0 0.0
shell 7.00 7.50 5532 0 0 0 0 0 0 0 0 0 . 0 0.0 0.0
shell 7.50 8.00 6124 0 0 0 0 0 0 0 0 0 . 0 0.0 0.0
shell 8.00 8.50 6559 0 0 0 0 0 0 0 0 0 . 0 0.0 0.0
shell 8.50 9.00 6966 0 0 0 0 0 0 0 0 0 . 0 0.0 0.0
sums . . 51248 0 0 0 0 0 0 0 0 0 . 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 PRO 5 0 23 0 0.0 . >sigma
1 2 ILE 6 0 47 0 0.0 . >sigma
1 3 VAL 5 0 17 0 0.0 . >sigma
1 4 GLN 7 0 25 0 0.0 . >sigma
1 5 ASN 6 0 24 0 0.0 . >sigma
1 6 LEU 7 0 10 0 0.0 . >sigma
1 7 GLN 7 0 19 0 0.0 . >sigma
1 8 GLY 3 0 18 0 0.0 . >sigma
1 9 GLN 7 0 18 0 0.0 . >sigma
1 10 MET 6 0 31 0 0.0 . >sigma
1 11 VAL 5 0 20 0 0.0 . >sigma
1 12 HIS 6 0 26 0 0.0 . >sigma
1 13 GLN 7 0 10 0 0.0 . >sigma
1 14 ALA 3 0 9 0 0.0 . >sigma
1 15 ILE 6 0 30 0 0.0 . >sigma
1 16 SER 4 0 15 0 0.0 . >sigma
1 17 PRO 5 0 14 0 0.0 . >sigma
1 18 ARG 7 0 18 0 0.0 . >sigma
1 19 THR 4 0 27 0 0.0 . >sigma
1 20 LEU 7 0 38 0 0.0 . >sigma
1 21 ASN 6 0 18 0 0.0 . >sigma
1 22 ALA 3 0 23 0 0.0 . >sigma
1 23 TRP 10 0 69 0 0.0 . >sigma
1 24 VAL 5 0 35 0 0.0 . >sigma
1 25 LYS 7 0 28 0 0.0 . >sigma
1 26 VAL 5 0 44 0 0.0 . >sigma
1 27 VAL 5 0 43 0 0.0 . >sigma
1 28 GLU 5 0 23 0 0.0 . >sigma
1 29 GLU 5 0 18 0 0.0 . >sigma
1 30 LYS 7 0 29 0 0.0 . >sigma
1 31 ALA 3 0 22 0 0.0 . >sigma
1 32 PHE 7 0 42 0 0.0 . >sigma
1 33 SER 4 0 23 0 0.0 . >sigma
1 34 PRO 5 0 31 0 0.0 . >sigma
1 35 GLU 5 0 19 0 0.0 . >sigma
1 36 VAL 5 0 45 0 0.0 . >sigma
1 37 ILE 6 0 55 0 0.0 . >sigma
1 38 PRO 5 0 23 0 0.0 . >sigma
1 39 MET 6 0 33 0 0.0 . >sigma
1 40 PHE 7 0 68 0 0.0 . >sigma
1 41 SER 4 0 23 0 0.0 . >sigma
1 42 ALA 3 0 16 0 0.0 . >sigma
1 43 LEU 7 0 43 0 0.0 . >sigma
1 44 SER 4 0 27 0 0.0 . >sigma
1 45 GLU 5 0 12 0 0.0 . >sigma
1 46 GLY 3 0 8 0 0.0 . >sigma
1 47 ALA 3 0 21 0 0.0 . >sigma
1 48 THR 4 0 30 0 0.0 . >sigma
1 49 PRO 5 0 36 0 0.0 . >sigma
1 50 GLN 7 0 29 0 0.0 . >sigma
1 51 ASP 4 0 24 0 0.0 . >sigma
1 52 LEU 7 0 61 0 0.0 . >sigma
1 53 ASN 6 0 27 0 0.0 . >sigma
1 54 THR 4 0 27 0 0.0 . >sigma
1 55 MET 6 0 45 0 0.0 . >sigma
1 56 LEU 7 0 44 0 0.0 . >sigma
1 57 ASN 6 0 15 0 0.0 . >sigma
1 58 THR 4 0 19 0 0.0 . >sigma
1 59 VAL 5 0 39 0 0.0 . >sigma
1 60 GLY 3 0 14 0 0.0 . >sigma
1 61 GLY 3 0 5 0 0.0 . >sigma
1 62 HIS 6 0 19 0 0.0 . >sigma
1 63 GLN 7 0 37 0 0.0 . >sigma
1 64 ALA 3 0 16 0 0.0 . >sigma
1 65 ALA 3 0 21 0 0.0 . >sigma
1 66 MET 6 0 40 0 0.0 . >sigma
1 67 GLN 7 0 22 0 0.0 . >sigma
1 68 MET 6 0 30 0 0.0 . >sigma
1 69 LEU 7 0 66 0 0.0 . >sigma
1 70 LYS 7 0 30 0 0.0 . >sigma
1 71 GLU 5 0 19 0 0.0 . >sigma
1 72 THR 4 0 35 0 0.0 . >sigma
1 73 ILE 6 0 60 0 0.0 . >sigma
1 74 ASN 6 0 19 0 0.0 . >sigma
1 75 GLU 5 0 19 0 0.0 . >sigma
1 76 GLU 5 0 31 0 0.0 . >sigma
1 77 ALA 3 0 31 0 0.0 . >sigma
1 78 ALA 3 0 16 0 0.0 . >sigma
1 79 GLU 5 0 20 0 0.0 . >sigma
1 80 TRP 10 0 46 0 0.0 . >sigma
1 81 ASP 4 0 20 0 0.0 . >sigma
1 82 ARG 7 0 18 0 0.0 . >sigma
1 83 LEU 7 0 17 0 0.0 . >sigma
1 84 HIS 6 0 15 0 0.0 . >sigma
1 85 PRO 5 0 29 0 0.0 . >sigma
1 86 VAL 5 0 15 0 0.0 . >sigma
1 87 HIS 6 0 13 0 0.0 . >sigma
1 88 ALA 3 0 12 0 0.0 . >sigma
1 89 GLY 3 0 7 0 0.0 . >sigma
1 90 PRO 5 0 8 0 0.0 . >sigma
1 91 ILE 6 0 16 0 0.0 . >sigma
1 92 ALA 3 0 9 0 0.0 . >sigma
1 93 PRO 5 0 8 0 0.0 . >sigma
1 94 GLY 3 0 7 0 0.0 . >sigma
1 95 GLN 7 0 11 0 0.0 . >sigma
1 96 MET 6 0 11 0 0.0 . >sigma
1 97 ARG 7 0 12 0 0.0 . >sigma
1 98 GLU 5 0 10 0 0.0 . >sigma
1 99 PRO 5 0 30 0 0.0 . >sigma
1 100 ARG 7 0 25 0 0.0 . >sigma
1 101 GLY 3 0 21 0 0.0 . >sigma
1 102 SER 4 0 12 0 0.0 . >sigma
1 103 ASP 4 0 26 0 0.0 . >sigma
1 104 ILE 6 0 57 0 0.0 . >sigma
1 105 ALA 3 0 22 0 0.0 . >sigma
1 106 GLY 3 0 23 0 0.0 . >sigma
1 107 THR 4 0 13 0 0.0 . >sigma
1 108 THR 4 0 13 0 0.0 . >sigma
1 109 SER 4 0 21 0 0.0 . >sigma
1 110 THR 4 0 22 0 0.0 . >sigma
1 111 LEU 7 0 35 0 0.0 . >sigma
1 112 GLN 7 0 24 0 0.0 . >sigma
1 113 GLU 5 0 31 0 0.0 . >sigma
1 114 GLN 7 0 42 0 0.0 . >sigma
1 115 ILE 6 0 38 0 0.0 . >sigma
1 116 GLY 3 0 20 0 0.0 . >sigma
1 117 TRP 10 0 47 0 0.0 . >sigma
1 118 MET 6 0 43 0 0.0 . >sigma
1 119 THR 4 0 20 0 0.0 . >sigma
1 120 HIS 6 0 15 0 0.0 . >sigma
1 121 ASN 6 0 12 0 0.0 . >sigma
1 122 PRO 5 0 10 0 0.0 . >sigma
1 123 PRO 5 0 9 0 0.0 . >sigma
1 124 ILE 6 0 39 0 0.0 . >sigma
1 125 PRO 5 0 22 0 0.0 . >sigma
1 126 VAL 5 0 47 0 0.0 . >sigma
1 127 GLY 3 0 27 0 0.0 . >sigma
1 128 GLU 5 0 28 0 0.0 . >sigma
1 129 ILE 6 0 40 0 0.0 . >sigma
1 130 TYR 6 0 50 0 0.0 . >sigma
1 131 LYS 7 0 59 0 0.0 . >sigma
1 132 ARG 7 0 32 0 0.0 . >sigma
1 133 TRP 10 0 73 0 0.0 . >sigma
1 134 ILE 6 0 63 0 0.0 . >sigma
1 135 ILE 6 0 46 0 0.0 . >sigma
1 136 LEU 7 0 21 0 0.0 . >sigma
1 137 GLY 3 0 24 0 0.0 . >sigma
1 138 LEU 7 0 66 0 0.0 . >sigma
1 139 ASN 6 0 23 0 0.0 . >sigma
1 140 LYS 7 0 26 0 0.0 . >sigma
1 141 ILE 6 0 54 0 0.0 . >sigma
1 142 VAL 5 0 47 0 0.0 . >sigma
1 143 ARG 7 0 25 0 0.0 . >sigma
1 144 MET 6 0 28 0 0.0 . >sigma
1 145 TYR 6 0 29 0 0.0 . >sigma
1 146 SER 4 0 17 0 0.0 . >sigma
1 147 PRO 5 0 13 0 0.0 . >sigma
1 148 THR 4 0 18 0 0.0 . >sigma
1 149 SER 4 0 16 0 0.0 . >sigma
1 150 ILE 6 0 46 0 0.0 . >sigma
1 151 LEU 7 0 20 0 0.0 . >sigma
1 152 ASP 4 0 22 0 0.0 . >sigma
1 153 ILE 6 0 46 0 0.0 . >sigma
1 154 ARG 7 0 12 0 0.0 . >sigma
1 155 GLN 7 0 54 0 0.0 . >sigma
1 156 GLY 3 0 13 0 0.0 . >sigma
1 157 PRO 5 0 20 0 0.0 . >sigma
1 158 LYS 7 0 13 0 0.0 . >sigma
1 159 GLU 5 0 23 0 0.0 . >sigma
1 160 PRO 5 0 32 0 0.0 . >sigma
1 161 PHE 7 0 62 0 0.0 . >sigma
1 162 ARG 7 0 39 0 0.0 . >sigma
1 163 ASP 4 0 24 0 0.0 . >sigma
1 164 TYR 6 0 55 0 0.0 . >sigma
1 165 VAL 5 0 44 0 0.0 . >sigma
1 166 ASP 4 0 21 0 0.0 . >sigma
1 167 ARG 7 0 22 0 0.0 . >sigma
1 168 PHE 7 0 64 0 0.0 . >sigma
1 169 TYR 6 0 36 0 0.0 . >sigma
1 170 LYS 7 0 22 0 0.0 . >sigma
1 171 THR 4 0 31 0 0.0 . >sigma
1 172 LEU 7 0 53 0 0.0 . >sigma
1 173 ARG 7 0 26 0 0.0 . >sigma
1 174 ALA 3 0 20 0 0.0 . >sigma
1 175 GLU 5 0 24 0 0.0 . >sigma
1 176 GLN 7 0 12 0 0.0 . >sigma
1 177 ALA 3 0 11 0 0.0 . >sigma
1 178 SER 4 0 7 0 0.0 . >sigma
1 179 GLN 7 0 12 0 0.0 . >sigma
1 180 GLU 5 0 15 0 0.0 . >sigma
1 181 VAL 5 0 25 0 0.0 . >sigma
1 182 LYS 7 0 34 0 0.0 . >sigma
1 183 ASN 6 0 14 0 0.0 . >sigma
1 184 TRP 10 0 18 0 0.0 . >sigma
1 185 MET 6 0 29 0 0.0 . >sigma
1 186 THR 4 0 30 0 0.0 . >sigma
1 187 GLU 5 0 19 0 0.0 . >sigma
1 188 THR 4 0 17 0 0.0 . >sigma
1 189 LEU 7 0 45 0 0.0 . >sigma
1 190 LEU 7 0 33 0 0.0 . >sigma
1 191 VAL 5 0 27 0 0.0 . >sigma
1 192 GLN 7 0 21 0 0.0 . >sigma
1 193 ASN 6 0 36 0 0.0 . >sigma
1 194 ALA 3 0 27 0 0.0 . >sigma
1 195 ASN 6 0 32 0 0.0 . >sigma
1 196 PRO 5 0 20 0 0.0 . >sigma
1 197 ASP 4 0 16 0 0.0 . >sigma
1 198 CYS 4 0 25 0 0.0 . >sigma
1 199 LYS 7 0 40 0 0.0 . >sigma
1 200 THR 4 0 23 0 0.0 . >sigma
1 201 ILE 6 0 34 0 0.0 . >sigma
1 202 LEU 7 0 43 0 0.0 . >sigma
1 203 LYS 7 0 23 0 0.0 . >sigma
1 204 ALA 3 0 19 0 0.0 . >sigma
1 205 LEU 7 0 32 0 0.0 . >sigma
1 206 GLY 3 0 8 0 0.0 . >sigma
1 207 PRO 5 0 5 0 0.0 . >sigma
1 208 GLY 3 0 6 0 0.0 . >sigma
1 209 ALA 3 0 18 0 0.0 . >sigma
1 210 THR 4 0 17 0 0.0 . >sigma
1 211 LEU 7 0 28 0 0.0 . >sigma
1 212 GLU 5 0 22 0 0.0 . >sigma
1 213 GLU 5 0 29 0 0.0 . >sigma
1 214 MET 6 0 44 0 0.0 . >sigma
1 215 MET 6 0 29 0 0.0 . >sigma
1 216 THR 4 0 21 0 0.0 . >sigma
1 217 ALA 3 0 22 0 0.0 . >sigma
1 218 CYS 4 0 28 0 0.0 . >sigma
1 219 GLN 7 0 27 0 0.0 . >sigma
1 220 GLY 3 0 14 0 0.0 . >sigma
1 221 VAL 5 0 22 0 0.0 . >sigma
1 222 GLY 3 0 12 0 0.0 . >sigma
1 223 GLY 3 0 18 0 0.0 . >sigma
1 224 PRO 5 0 45 0 0.0 . >sigma
1 225 GLY 3 0 13 0 0.0 . >sigma
1 226 HIS 6 0 11 0 0.0 . >sigma
1 227 LYS 7 0 9 0 0.0 . >sigma
1 228 ALA 3 0 14 0 0.0 . >sigma
1 229 ARG 7 0 9 0 0.0 . >sigma
1 230 VAL 5 0 9 0 0.0 . >sigma
1 231 LEU 7 0 7 0 0.0 . >sigma
stop_
save_
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