NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
436213 |
2k0l   |
15651 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2k0l
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 20
_NOE_completeness_stats.Residue_count 216
_NOE_completeness_stats.Total_atom_count 3099
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 1091
_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 7.5
_NOE_completeness_stats.Constraint_unexpanded_count 618
_NOE_completeness_stats.Constraint_count 618
_NOE_completeness_stats.Constraint_exp_unfiltered_count 1388
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 128
_NOE_completeness_stats.Constraint_intraresidue_count 0
_NOE_completeness_stats.Constraint_surplus_count 0
_NOE_completeness_stats.Constraint_observed_count 490
_NOE_completeness_stats.Constraint_expected_count 1388
_NOE_completeness_stats.Constraint_matched_count 104
_NOE_completeness_stats.Constraint_unmatched_count 386
_NOE_completeness_stats.Constraint_exp_nonobs_count 1284
_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 132 799 41 5.1 -1.0 .
medium-range 81 37 5 13.5 0.8 .
long-range 277 552 58 10.5 0.2 .
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 5 0 0 0 0 0 0 0 0 0 . 0 0.0 0.0
shell 2.00 2.50 165 0 0 0 0 0 0 0 0 0 . 0 0.0 0.0
shell 2.50 3.00 231 12 0 0 8 0 0 4 0 0 . 0 5.2 3.0
shell 3.00 3.50 371 44 0 0 24 0 0 10 0 2 . 8 11.9 7.3
shell 3.50 4.00 616 48 0 0 0 0 0 22 0 0 . 26 7.8 7.5
shell 4.00 4.50 1065 81 0 0 0 0 0 58 0 1 . 22 7.6 7.5
shell 4.50 5.00 1533 59 0 0 0 0 0 9 0 0 . 50 3.8 6.1
shell 5.00 5.50 2009 40 0 0 0 0 0 0 0 0 . 40 2.0 4.7
shell 5.50 6.00 2197 37 0 0 0 0 0 0 0 0 . 37 1.7 3.9
shell 6.00 6.50 2547 56 0 0 0 0 0 0 0 0 . 56 2.2 3.5
shell 6.50 7.00 2807 43 0 0 0 0 0 0 0 0 . 43 1.5 3.1
shell 7.00 7.50 3072 35 0 0 0 0 0 0 0 0 . 35 1.1 2.7
shell 7.50 8.00 3343 18 0 0 0 0 0 0 0 0 . 18 0.5 2.4
shell 8.00 8.50 3448 8 0 0 0 0 0 0 0 0 . 8 0.2 2.1
shell 8.50 9.00 3762 3 0 0 0 0 0 0 0 0 . 3 0.1 1.8
sums . . 27171 484 0 0 32 0 0 103 0 3 . 346 . .
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 ALA 3 0 2 0 0.0 -0.8 .
1 2 ARG 7 0 7 0 0.0 -0.8 .
1 3 ILE 6 0 9 0 0.0 -0.8 .
1 4 MET 6 0 8 0 0.0 -0.8 .
1 5 LYS 7 0 9 0 0.0 -0.8 .
1 6 ALA 3 0 8 0 0.0 -0.8 .
1 7 ILE 6 1 8 1 12.5 0.7 .
1 8 PHE 7 2 9 2 22.2 2.0 >sigma
1 9 VAL 5 2 9 2 22.2 2.0 >sigma
1 10 LEU 7 2 9 2 22.2 2.0 >sigma
1 11 ASN 6 2 8 2 25.0 2.3 >sigma
1 12 ALA 3 2 7 2 28.6 2.8 >sigma
1 13 ALA 3 1 6 1 16.7 1.3 >sigma
1 14 PRO 5 0 8 0 0.0 -0.8 .
1 15 LYS 7 1 9 1 11.1 0.6 .
1 16 ASP 4 2 7 2 28.6 2.8 >sigma
1 17 ASN 6 3 6 1 16.7 1.3 >sigma
1 18 THR 4 4 10 1 10.0 0.4 .
1 19 TRP 10 6 13 1 7.7 0.1 .
1 20 TYR 6 6 19 1 5.3 -0.2 .
1 21 ALA 3 8 19 1 5.3 -0.2 .
1 22 GLY 3 6 14 1 7.1 0.1 .
1 23 GLY 3 8 14 2 14.3 1.0 .
1 24 LYS 7 6 39 1 2.6 -0.5 .
1 25 LEU 7 16 35 2 5.7 -0.1 .
1 26 GLY 3 2 16 1 6.3 -0.0 .
1 27 TRP 10 1 7 0 0.0 -0.8 .
1 28 SER 4 0 8 0 0.0 -0.8 .
1 29 GLN 7 0 7 0 0.0 -0.8 .
1 30 TYR 6 0 8 0 0.0 -0.8 .
1 31 HIS 6 0 9 0 0.0 -0.8 .
1 32 ASP 4 0 8 0 0.0 -0.8 .
1 33 THR 4 1 8 1 12.5 0.7 .
1 34 GLY 3 2 7 2 28.6 2.8 >sigma
1 35 PHE 7 2 8 2 25.0 2.3 >sigma
1 36 TYR 6 1 10 1 10.0 0.4 .
1 37 GLY 3 0 8 0 0.0 -0.8 .
1 38 ASN 6 0 7 0 0.0 -0.8 .
1 39 GLY 3 0 7 0 0.0 -0.8 .
1 40 PHE 7 0 7 0 0.0 -0.8 .
1 41 GLN 7 0 9 0 0.0 -0.8 .
1 42 ASN 6 0 9 0 0.0 -0.8 .
1 43 ASN 6 1 8 1 12.5 0.7 .
1 44 ASN 6 1 7 1 14.3 1.0 .
1 45 GLY 3 0 6 0 0.0 -0.8 .
1 46 PRO 5 0 7 0 0.0 -0.8 .
1 47 THR 4 0 8 0 0.0 -0.8 .
1 48 ARG 7 0 9 0 0.0 -0.8 .
1 49 ASN 6 1 8 0 0.0 -0.8 .
1 50 ASP 4 2 6 0 0.0 -0.8 .
1 51 GLN 7 1 7 0 0.0 -0.8 .
1 52 LEU 7 2 17 0 0.0 -0.8 .
1 53 GLY 3 2 11 1 9.1 0.3 .
1 54 ALA 3 1 21 1 4.8 -0.2 .
1 55 GLY 3 5 13 1 7.7 0.1 .
1 56 ALA 3 2 19 1 5.3 -0.2 .
1 57 PHE 7 4 28 1 3.6 -0.4 .
1 58 GLY 3 5 14 1 7.1 0.1 .
1 59 GLY 3 5 13 1 7.7 0.1 .
1 60 TYR 6 8 18 1 5.6 -0.1 .
1 61 GLN 7 6 18 1 5.6 -0.1 .
1 62 VAL 5 26 16 3 18.8 1.5 >sigma
1 63 ASN 6 6 15 2 13.3 0.9 .
1 64 PRO 5 0 7 0 0.0 -0.8 .
1 65 TYR 6 8 11 0 0.0 -0.8 .
1 66 LEU 7 35 24 2 8.3 0.2 .
1 67 GLY 3 10 16 1 6.3 -0.0 .
1 68 PHE 7 9 17 2 11.8 0.7 .
1 69 GLU 5 9 31 2 6.5 -0.0 .
1 70 MET 6 5 11 1 9.1 0.3 .
1 71 GLY 3 6 18 1 5.6 -0.1 .
1 72 TYR 6 3 19 1 5.3 -0.2 .
1 73 ASP 4 2 17 0 0.0 -0.8 .
1 74 TRP 10 1 12 1 8.3 0.2 .
1 75 LEU 7 0 11 0 0.0 -0.8 .
1 76 GLY 3 0 8 0 0.0 -0.8 .
1 77 ARG 7 0 6 0 0.0 -0.8 .
1 78 MET 6 0 9 0 0.0 -0.8 .
1 79 ALA 3 0 8 0 0.0 -0.8 .
1 80 TYR 6 0 8 0 0.0 -0.8 .
1 81 LYS 7 0 9 0 0.0 -0.8 .
1 82 GLY 3 0 7 0 0.0 -0.8 .
1 83 SER 4 0 7 0 0.0 -0.8 .
1 84 VAL 5 5 8 2 25.0 2.3 >sigma
1 85 ASP 4 4 8 3 37.5 3.9 >sigma
1 86 ASN 6 5 8 2 25.0 2.3 >sigma
1 87 GLY 3 2 7 2 28.6 2.8 >sigma
1 88 ALA 3 1 6 1 16.7 1.3 >sigma
1 89 PHE 7 0 8 0 0.0 -0.8 .
1 90 LYS 7 0 10 0 0.0 -0.8 .
1 91 ALA 3 0 10 0 0.0 -0.8 .
1 92 GLN 7 1 8 1 12.5 0.7 .
1 93 GLY 3 0 22 0 0.0 -0.8 .
1 94 VAL 5 19 20 5 25.0 2.3 >sigma
1 95 GLN 7 4 28 2 7.1 0.1 .
1 96 LEU 7 30 20 4 20.0 1.7 >sigma
1 97 THR 4 7 31 2 6.5 -0.0 .
1 98 ALA 3 11 19 2 10.5 0.5 .
1 99 LYS 7 11 33 1 3.0 -0.4 .
1 100 LEU 7 30 27 4 14.8 1.0 >sigma
1 101 GLY 3 7 14 1 7.1 0.1 .
1 102 TYR 6 6 11 2 18.2 1.5 >sigma
1 103 PRO 5 0 14 0 0.0 -0.8 .
1 104 ILE 6 19 22 1 4.5 -0.2 .
1 105 THR 4 7 15 1 6.7 0.0 .
1 106 ASP 4 1 11 1 9.1 0.3 .
1 107 ASP 4 1 16 0 0.0 -0.8 .
1 108 LEU 7 29 31 4 12.9 0.8 .
1 109 ASP 4 9 16 1 6.3 -0.0 .
1 110 ILE 6 24 34 4 11.8 0.7 .
1 111 TYR 6 10 35 3 8.6 0.3 .
1 112 THR 4 7 23 2 8.7 0.3 .
1 113 ARG 7 7 30 1 3.3 -0.4 .
1 114 LEU 7 30 30 3 10.0 0.4 .
1 115 GLY 3 8 21 3 14.3 1.0 .
1 116 GLY 3 9 16 2 12.5 0.7 .
1 117 MET 6 6 29 4 13.8 0.9 .
1 118 VAL 5 23 31 6 19.4 1.6 >sigma
1 119 TRP 10 6 15 1 6.7 0.0 .
1 120 ARG 7 2 15 1 6.7 0.0 .
1 121 ALA 3 1 11 0 0.0 -0.8 .
1 122 ASP 4 0 4 0 0.0 -0.8 .
1 123 SER 4 0 6 0 0.0 -0.8 .
1 124 LYS 7 0 8 0 0.0 -0.8 .
1 125 GLY 3 0 7 0 0.0 -0.8 .
1 126 ASN 6 1 7 0 0.0 -0.8 .
1 127 TYR 6 0 9 0 0.0 -0.8 .
1 128 ALA 3 0 8 0 0.0 -0.8 .
1 129 SER 4 0 7 0 0.0 -0.8 .
1 130 THR 4 0 8 0 0.0 -0.8 .
1 131 GLY 3 0 7 0 0.0 -0.8 .
1 132 VAL 5 0 8 0 0.0 -0.8 .
1 133 SER 4 0 9 0 0.0 -0.8 .
1 134 ARG 7 0 9 0 0.0 -0.8 .
1 135 SER 4 0 9 0 0.0 -0.8 .
1 136 GLU 5 0 8 0 0.0 -0.8 .
1 137 HIS 6 0 7 0 0.0 -0.8 .
1 138 ASP 4 2 7 0 0.0 -0.8 .
1 139 THR 4 1 11 0 0.0 -0.8 .
1 140 GLY 3 0 9 0 0.0 -0.8 .
1 141 VAL 5 18 20 3 15.0 1.1 >sigma
1 142 SER 4 4 14 3 21.4 1.9 >sigma
1 143 PRO 5 0 13 0 0.0 -0.8 .
1 144 VAL 5 25 30 6 20.0 1.7 >sigma
1 145 PHE 7 2 24 2 8.3 0.2 .
1 146 ALA 3 3 23 1 4.3 -0.3 .
1 147 GLY 3 3 12 1 8.3 0.2 .
1 148 GLY 3 7 16 1 6.3 -0.0 .
1 149 VAL 5 46 29 7 24.1 2.2 >sigma
1 150 GLU 5 11 30 3 10.0 0.4 .
1 151 TRP 10 9 15 1 6.7 0.0 .
1 152 ALA 3 8 19 1 5.3 -0.2 .
1 153 VAL 5 20 17 2 11.8 0.7 .
1 154 THR 4 6 16 3 18.8 1.5 >sigma
1 155 ARG 7 3 9 1 11.1 0.6 .
1 156 ASP 4 4 13 0 0.0 -0.8 .
1 157 ILE 6 14 26 2 7.7 0.1 .
1 158 ALA 3 9 19 1 5.3 -0.2 .
1 159 THR 4 11 17 1 5.9 -0.1 .
1 160 ARG 7 10 25 2 8.0 0.2 .
1 161 LEU 7 32 33 7 21.2 1.8 >sigma
1 162 GLU 5 9 24 2 8.3 0.2 .
1 163 TYR 6 5 25 1 4.0 -0.3 .
1 164 GLN 7 0 22 0 0.0 -0.8 .
1 165 TRP 10 0 7 0 0.0 -0.8 .
1 166 VAL 5 0 7 0 0.0 -0.8 .
1 167 ASN 6 0 9 0 0.0 -0.8 .
1 168 ASN 6 0 8 0 0.0 -0.8 .
1 169 ILE 6 0 10 0 0.0 -0.8 .
1 170 GLY 3 0 9 0 0.0 -0.8 .
1 171 ASP 4 0 7 0 0.0 -0.8 .
1 172 ALA 3 1 8 1 12.5 0.7 .
1 173 GLY 3 1 7 1 14.3 1.0 .
1 174 THR 4 0 7 0 0.0 -0.8 .
1 175 VAL 5 0 9 0 0.0 -0.8 .
1 176 GLY 3 0 8 0 0.0 -0.8 .
1 177 THR 4 0 7 0 0.0 -0.8 .
1 178 ARG 7 0 9 0 0.0 -0.8 .
1 179 PRO 5 0 8 0 0.0 -0.8 .
1 180 ASP 4 0 7 0 0.0 -0.8 .
1 181 ASN 6 0 8 0 0.0 -0.8 .
1 182 GLY 3 0 7 0 0.0 -0.8 .
1 183 MET 6 0 15 0 0.0 -0.8 .
1 184 LEU 7 13 24 1 4.2 -0.3 .
1 185 SER 4 1 22 1 4.5 -0.2 .
1 186 LEU 7 28 26 4 15.4 1.1 >sigma
1 187 GLY 3 9 17 1 5.9 -0.1 .
1 188 VAL 5 28 20 4 20.0 1.7 >sigma
1 189 SER 4 9 18 2 11.1 0.6 .
1 190 TYR 6 7 23 1 4.3 -0.3 .
1 191 ARG 7 6 15 0 0.0 -0.8 .
1 192 PHE 7 6 11 1 9.1 0.3 .
1 193 GLY 3 2 5 0 0.0 -0.8 .
1 194 GLN 7 2 6 1 16.7 1.3 >sigma
1 195 GLU 5 2 8 1 12.5 0.7 .
1 196 ASP 4 2 8 1 12.5 0.7 .
1 197 ALA 3 1 7 1 14.3 1.0 .
1 198 ALA 3 0 6 0 0.0 -0.8 .
1 199 PRO 5 0 6 0 0.0 -0.8 .
1 200 VAL 5 1 8 1 12.5 0.7 .
1 201 VAL 5 2 10 2 20.0 1.7 >sigma
1 202 ALA 3 1 8 1 12.5 0.7 .
1 203 PRO 5 0 7 0 0.0 -0.8 .
1 204 ALA 3 0 7 0 0.0 -0.8 .
1 205 PRO 5 0 6 0 0.0 -0.8 .
1 206 ALA 3 0 7 0 0.0 -0.8 .
1 207 PRO 5 0 9 0 0.0 -0.8 .
1 208 ALA 3 0 9 0 0.0 -0.8 .
1 209 PRO 5 0 9 0 0.0 -0.8 .
1 210 GLU 5 0 5 0 0.0 -0.8 .
stop_
save_
Contact the webmaster for help, if required. Thursday, April 25, 2024 12:25:55 AM GMT (wattos1)