NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
500243 |
2l9y   |
17493 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2l9y
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 25
_NOE_completeness_stats.Residue_count 167
_NOE_completeness_stats.Total_atom_count 2483
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 891
_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 35.8
_NOE_completeness_stats.Constraint_unexpanded_count 2299
_NOE_completeness_stats.Constraint_count 2299
_NOE_completeness_stats.Constraint_exp_unfiltered_count 2624
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 130
_NOE_completeness_stats.Constraint_intraresidue_count 400
_NOE_completeness_stats.Constraint_surplus_count 66
_NOE_completeness_stats.Constraint_observed_count 1703
_NOE_completeness_stats.Constraint_expected_count 2565
_NOE_completeness_stats.Constraint_matched_count 918
_NOE_completeness_stats.Constraint_unmatched_count 785
_NOE_completeness_stats.Constraint_exp_nonobs_count 1647
_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 582 651 351 53.9 1.0 .
medium-range 338 394 144 36.5 -0.2 .
long-range 783 1520 423 27.8 -0.8 .
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 78 33 1 9 11 8 4 0 0 0 . 0 42.3 42.3
shell 2.00 2.50 296 177 5 59 71 29 8 4 1 0 . 0 59.8 56.1
shell 2.50 3.00 450 200 1 35 69 47 36 6 4 2 . 0 44.4 49.8
shell 3.00 3.50 669 222 0 3 40 96 50 23 7 3 . 0 33.2 42.3
shell 3.50 4.00 1072 286 0 0 5 80 108 59 18 16 . 0 26.7 35.8
shell 4.00 4.50 1754 363 0 0 1 10 125 148 49 30 . 0 20.7 29.7
shell 4.50 5.00 2265 229 0 0 0 0 17 103 79 30 . 0 10.1 22.9
shell 5.00 5.50 2594 137 0 0 0 0 1 10 69 57 . 0 5.3 17.9
shell 5.50 6.00 3075 49 0 0 0 0 0 1 17 31 . 0 1.6 13.8
shell 6.00 6.50 3441 7 0 0 0 0 0 0 3 2 . 2 0.2 10.9
shell 6.50 7.00 3726 0 0 0 0 0 0 0 0 0 . 0 0.0 8.8
shell 7.00 7.50 4102 0 0 0 0 0 0 0 0 0 . 0 0.0 7.2
shell 7.50 8.00 4611 0 0 0 0 0 0 0 0 0 . 0 0.0 6.1
shell 8.00 8.50 4781 0 0 0 0 0 0 0 0 0 . 0 0.0 5.2
shell 8.50 9.00 5142 0 0 0 0 0 0 0 0 0 . 0 0.0 4.5
sums . . 38056 1703 7 106 197 270 349 354 247 171 . 2 . .
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 1 50.0 0.7 .
1 2 ASN 6 6 12 3 25.0 -0.9 .
1 3 TYR 6 14 25 8 32.0 -0.5 .
1 4 ALA 3 14 17 11 64.7 1.6 >sigma
1 5 GLY 3 31 31 14 45.2 0.3 .
1 6 ASN 6 14 17 8 47.1 0.5 .
1 7 PHE 7 26 84 13 15.5 -1.5 >sigma
1 8 SER 4 27 30 14 46.7 0.4 .
1 9 GLY 3 13 11 5 45.5 0.4 .
1 10 SER 4 11 24 4 16.7 -1.5 >sigma
1 11 SER 4 26 29 13 44.8 0.3 .
1 12 ARG 7 20 33 10 30.3 -0.6 .
1 13 ASP 4 19 13 7 53.8 0.9 .
1 14 ILE 6 38 65 19 29.2 -0.7 .
1 15 CYS 4 20 18 11 61.1 1.4 >sigma
1 16 LEU 7 36 81 24 29.6 -0.6 .
1 17 ASP 4 16 16 9 56.3 1.1 >sigma
1 18 GLY 3 16 14 6 42.9 0.2 .
1 19 ALA 3 25 35 10 28.6 -0.7 .
1 20 ARG 7 15 26 7 26.9 -0.8 .
1 21 LEU 7 35 100 22 22.0 -1.1 >sigma
1 22 ARG 7 45 41 28 68.3 1.8 >sigma
1 23 ALA 3 39 39 21 53.8 0.9 .
1 24 GLU 5 30 36 13 36.1 -0.2 .
1 25 CYS 4 24 33 11 33.3 -0.4 .
1 26 ARG 7 21 37 9 24.3 -1.0 .
1 27 ARG 7 21 29 9 31.0 -0.6 .
1 28 GLY 3 9 9 6 66.7 1.7 >sigma
1 29 ASP 4 15 16 9 56.3 1.1 >sigma
1 30 GLY 3 9 12 5 41.7 0.1 .
1 31 GLY 3 11 12 8 66.7 1.7 >sigma
1 32 TYR 6 20 38 13 34.2 -0.4 .
1 33 SER 4 9 15 4 26.7 -0.8 .
1 34 THR 4 11 15 6 40.0 0.0 .
1 35 SER 4 28 23 12 52.2 0.8 .
1 36 VAL 5 34 32 17 53.1 0.9 .
1 37 ILE 6 27 50 9 18.0 -1.4 >sigma
1 38 ASP 4 13 19 6 31.6 -0.5 .
1 39 LEU 7 23 86 11 12.8 -1.7 >sigma
1 40 ASN 6 13 27 7 25.9 -0.9 .
1 41 ARG 7 22 30 10 33.3 -0.4 .
1 42 TYR 6 17 43 10 23.3 -1.0 >sigma
1 43 LEU 7 58 86 26 30.2 -0.6 .
1 44 SER 4 34 26 13 50.0 0.7 .
1 45 ASN 6 27 35 11 31.4 -0.5 .
1 46 ASP 4 21 18 9 50.0 0.7 .
1 47 ASN 6 14 10 5 50.0 0.7 .
1 48 GLY 3 20 23 8 34.8 -0.3 .
1 49 HIS 6 18 17 9 52.9 0.8 .
1 50 PHE 7 13 78 7 9.0 -2.0 >sigma
1 51 ARG 7 20 24 11 45.8 0.4 .
1 52 TRP 10 32 62 19 30.6 -0.6 .
1 53 VAL 5 9 19 5 26.3 -0.9 .
1 54 SER 4 7 7 4 57.1 1.1 >sigma
1 55 GLY 3 5 7 4 57.1 1.1 >sigma
1 56 GLY 3 3 6 1 16.7 -1.5 >sigma
1 57 GLY 3 0 6 0 0.0 -2.5 >sigma
1 58 GLY 3 0 6 0 0.0 -2.5 >sigma
1 59 GLY 3 0 6 0 0.0 -2.5 >sigma
1 60 GLY 3 0 6 0 0.0 -2.5 >sigma
1 61 GLY 3 2 5 2 40.0 0.0 .
1 62 THR 4 10 15 5 33.3 -0.4 .
1 63 ALA 3 19 21 12 57.1 1.1 >sigma
1 64 THR 4 21 24 13 54.2 0.9 .
1 65 VAL 5 23 48 13 27.1 -0.8 .
1 66 THR 4 23 17 9 52.9 0.8 .
1 67 VAL 5 36 61 21 34.4 -0.3 .
1 68 GLN 7 21 15 11 73.3 2.1 >sigma
1 69 GLN 7 19 22 12 54.5 0.9 .
1 70 GLY 3 12 10 7 70.0 1.9 >sigma
1 71 ASP 4 16 23 9 39.1 -0.0 .
1 72 THR 4 17 34 12 35.3 -0.3 .
1 73 LEU 7 41 87 30 34.5 -0.3 .
1 74 ARG 7 15 19 6 31.6 -0.5 .
1 75 ASP 4 18 22 9 40.9 0.1 .
1 76 ILE 6 26 75 18 24.0 -1.0 >sigma
1 77 GLY 3 28 27 16 59.3 1.2 >sigma
1 78 ARG 7 9 12 6 50.0 0.7 .
1 79 ARG 7 13 27 9 33.3 -0.4 .
1 80 PHE 7 19 48 9 18.8 -1.3 >sigma
1 81 ASP 4 9 9 5 55.6 1.0 >sigma
1 82 CYS 4 26 22 15 68.2 1.8 >sigma
1 83 ASP 4 20 17 8 47.1 0.5 .
1 84 PHE 7 33 49 19 38.8 -0.1 .
1 85 HIS 6 19 24 11 45.8 0.4 .
1 86 GLU 5 19 29 11 37.9 -0.1 .
1 87 ILE 6 69 74 35 47.3 0.5 .
1 88 ALA 3 36 41 24 58.5 1.2 >sigma
1 89 ARG 7 7 17 3 17.6 -1.4 >sigma
1 90 ARG 7 22 33 13 39.4 -0.0 .
1 91 ASN 6 27 31 15 48.4 0.6 .
1 92 ASN 6 17 12 9 75.0 2.2 >sigma
1 93 ILE 6 37 53 21 39.6 -0.0 .
1 94 GLN 7 22 25 16 64.0 1.5 >sigma
1 95 ASN 6 21 38 13 34.2 -0.4 .
1 96 GLU 5 7 11 5 45.5 0.4 .
1 97 ASP 4 21 29 15 51.7 0.8 .
1 98 LEU 7 7 25 6 24.0 -1.0 >sigma
1 99 ILE 6 30 72 23 31.9 -0.5 .
1 100 TYR 6 12 19 8 42.1 0.2 .
1 101 PRO 5 26 32 20 62.5 1.4 >sigma
1 102 GLY 3 16 12 9 75.0 2.2 >sigma
1 103 GLN 7 18 31 12 38.7 -0.1 .
1 104 VAL 5 19 23 9 39.1 -0.0 .
1 105 LEU 7 23 67 10 14.9 -1.6 >sigma
1 106 GLN 7 18 36 9 25.0 -0.9 .
1 107 VAL 5 57 55 29 52.7 0.8 .
1 108 PRO 5 25 24 14 58.3 1.2 >sigma
1 109 THR 4 17 26 11 42.3 0.2 .
1 110 LYS 7 29 40 20 50.0 0.7 .
1 111 GLY 3 9 16 6 37.5 -0.1 .
1 112 GLY 3 3 6 2 33.3 -0.4 .
1 113 SER 4 2 7 2 28.6 -0.7 .
1 114 GLY 3 3 7 3 42.9 0.2 .
1 115 GLY 3 3 6 3 50.0 0.7 .
1 116 GLY 3 7 8 3 37.5 -0.1 .
1 117 ALA 3 13 18 7 38.9 -0.1 .
1 118 GLY 3 20 18 12 66.7 1.7 >sigma
1 119 ASN 6 18 15 7 46.7 0.4 .
1 120 PHE 7 24 91 15 16.5 -1.5 >sigma
1 121 TRP 10 29 42 13 31.0 -0.6 .
1 122 ASP 4 17 12 7 58.3 1.2 >sigma
1 123 SER 4 19 25 13 52.0 0.8 .
1 124 ALA 3 39 33 19 57.6 1.1 >sigma
1 125 ARG 7 15 26 9 34.6 -0.3 .
1 126 ASP 4 9 11 3 27.3 -0.8 .
1 127 VAL 5 35 53 21 39.6 -0.0 .
1 128 ARG 7 14 23 8 34.8 -0.3 .
1 129 LEU 7 38 83 23 27.7 -0.8 .
1 130 VAL 5 23 33 15 45.5 0.4 .
1 131 ASP 4 18 21 11 52.4 0.8 .
1 132 GLY 3 12 10 6 60.0 1.3 >sigma
1 133 GLY 3 22 32 10 31.3 -0.5 .
1 134 LYS 7 19 43 10 23.3 -1.0 >sigma
1 135 VAL 5 23 45 14 31.1 -0.5 .
1 136 LEU 7 39 82 18 22.0 -1.1 >sigma
1 137 GLU 5 38 39 18 46.2 0.4 .
1 138 ALA 3 34 34 18 52.9 0.8 .
1 139 GLU 5 19 26 11 42.3 0.2 .
1 140 LEU 7 45 66 23 34.8 -0.3 .
1 141 ARG 7 31 34 18 52.9 0.8 .
1 142 TYR 6 23 39 10 25.6 -0.9 .
1 143 SER 4 8 11 5 45.5 0.4 .
1 144 GLY 3 5 12 4 33.3 -0.4 .
1 145 GLY 3 7 12 3 25.0 -0.9 .
1 146 TRP 10 18 43 15 34.9 -0.3 .
1 147 ASN 6 16 20 8 40.0 0.0 .
1 148 ARG 7 9 13 4 30.8 -0.6 .
1 149 SER 4 21 23 10 43.5 0.2 .
1 150 ARG 7 35 34 15 44.1 0.3 .
1 151 ILE 6 57 66 29 43.9 0.3 .
1 152 TYR 6 30 32 16 50.0 0.7 .
1 153 LEU 7 27 90 12 13.3 -1.7 >sigma
1 154 ASP 4 16 36 10 27.8 -0.8 .
1 155 GLU 5 37 40 18 45.0 0.3 .
1 156 HIS 6 26 30 14 46.7 0.4 .
1 157 ILE 6 31 76 13 17.1 -1.4 >sigma
1 158 GLY 3 13 22 7 31.8 -0.5 .
1 159 ASN 6 21 33 8 24.2 -1.0 .
1 160 ARG 7 16 21 8 38.1 -0.1 .
1 161 ASN 6 15 12 8 66.7 1.7 >sigma
1 162 GLY 3 14 23 8 34.8 -0.3 .
1 163 GLU 5 14 18 8 44.4 0.3 .
1 164 LEU 7 30 53 14 26.4 -0.8 .
1 165 ILE 6 6 22 5 22.7 -1.1 >sigma
1 166 HIS 6 8 17 5 29.4 -0.7 .
1 167 CYS 4 20 12 9 75.0 2.2 >sigma
stop_
save_
Contact the webmaster for help, if required. Tuesday, May 28, 2024 11:02:39 PM GMT (wattos1)