NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
494942 |
2l6u   |
17323 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2l6u
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 20
_NOE_completeness_stats.Residue_count 163
_NOE_completeness_stats.Total_atom_count 2626
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 940
_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 56.3
_NOE_completeness_stats.Constraint_unexpanded_count 2555
_NOE_completeness_stats.Constraint_count 2555
_NOE_completeness_stats.Constraint_exp_unfiltered_count 2389
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 6
_NOE_completeness_stats.Constraint_intraresidue_count 484
_NOE_completeness_stats.Constraint_surplus_count 204
_NOE_completeness_stats.Constraint_observed_count 1861
_NOE_completeness_stats.Constraint_expected_count 2206
_NOE_completeness_stats.Constraint_matched_count 1243
_NOE_completeness_stats.Constraint_unmatched_count 618
_NOE_completeness_stats.Constraint_exp_nonobs_count 963
_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 546 624 333 53.4 -1.0 >sigma
medium-range 378 427 247 57.8 0.6 .
long-range 937 1155 663 57.4 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 23 21 0 0 9 7 3 1 0 1 . 0 91.3 91.3
shell 2.00 2.50 229 158 0 1 31 67 38 14 5 2 . 0 69.0 71.0
shell 2.50 3.00 403 289 0 0 17 69 125 52 23 3 . 0 71.7 71.5
shell 3.00 3.50 640 370 0 0 0 51 142 123 47 7 . 0 57.8 64.7
shell 3.50 4.00 911 405 0 0 0 12 95 156 114 28 . 0 44.5 56.3
shell 4.00 4.50 1399 348 0 0 0 3 46 126 127 46 . 0 24.9 44.1
shell 4.50 5.00 2050 200 0 0 0 0 6 47 110 37 . 0 9.8 31.7
shell 5.00 5.50 2573 58 0 0 0 0 1 7 29 21 . 0 2.3 22.5
shell 5.50 6.00 2988 12 0 0 0 0 0 0 4 8 . 0 0.4 16.6
shell 6.00 6.50 3394 0 0 0 0 0 0 0 0 0 . 0 0.0 12.7
shell 6.50 7.00 3762 0 0 0 0 0 0 0 0 0 . 0 0.0 10.1
shell 7.00 7.50 4089 0 0 0 0 0 0 0 0 0 . 0 0.0 8.3
shell 7.50 8.00 4421 0 0 0 0 0 0 0 0 0 . 0 0.0 6.9
shell 8.00 8.50 4830 0 0 0 0 0 0 0 0 0 . 0 0.0 5.9
shell 8.50 9.00 5200 0 0 0 0 0 0 0 0 0 . 0 0.0 5.0
sums . . 36912 1861 0 1 57 209 456 526 459 153 . 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 MET 6 0 4 0 0.0 -2.5 >sigma
1 2 GLY 3 0 7 0 0.0 -2.5 >sigma
1 3 HIS 6 0 6 0 0.0 -2.5 >sigma
1 4 HIS 6 0 7 0 0.0 -2.5 >sigma
1 5 HIS 6 0 7 0 0.0 -2.5 >sigma
1 6 HIS 6 0 6 0 0.0 -2.5 >sigma
1 7 HIS 6 0 7 0 0.0 -2.5 >sigma
1 8 HIS 6 0 8 0 0.0 -2.5 >sigma
1 9 SER 4 0 8 0 0.0 -2.5 >sigma
1 10 HIS 6 0 7 0 0.0 -2.5 >sigma
1 11 GLY 3 0 6 0 0.0 -2.5 >sigma
1 12 GLN 7 3 7 2 28.6 -1.1 >sigma
1 13 GLN 7 3 9 2 22.2 -1.4 >sigma
1 14 SER 4 2 9 2 22.2 -1.4 >sigma
1 15 VAL 5 18 28 15 53.6 0.1 .
1 16 SER 4 3 9 2 22.2 -1.4 >sigma
1 17 ASN 6 2 9 2 22.2 -1.4 >sigma
1 18 LYS 7 31 36 20 55.6 0.2 .
1 19 LEU 7 24 22 15 68.2 0.9 .
1 20 LEU 7 49 36 33 91.7 2.0 >sigma
1 21 ALA 3 23 23 16 69.6 0.9 .
1 22 TRP 10 72 66 50 75.8 1.2 >sigma
1 23 SER 4 22 20 14 70.0 0.9 .
1 24 GLY 3 12 12 7 58.3 0.4 .
1 25 VAL 5 40 29 20 69.0 0.9 .
1 26 LEU 7 56 62 37 59.7 0.4 .
1 27 GLU 5 38 38 25 65.8 0.7 .
1 28 TRP 10 71 77 53 68.8 0.9 .
1 29 GLN 7 17 15 8 53.3 0.1 .
1 30 GLU 5 23 29 15 51.7 0.1 .
1 31 LYS 7 12 10 9 90.0 1.9 >sigma
1 32 PRO 5 14 19 11 57.9 0.4 .
1 33 LYS 7 11 9 8 88.9 1.9 >sigma
1 34 PRO 5 8 9 6 66.7 0.8 .
1 35 ALA 3 6 7 3 42.9 -0.4 .
1 36 SER 4 9 7 4 57.1 0.3 .
1 37 VAL 5 7 10 5 50.0 -0.0 .
1 38 ASP 4 10 10 6 60.0 0.5 .
1 39 ALA 3 4 7 4 57.1 0.3 .
1 40 ASN 6 2 7 2 28.6 -1.1 >sigma
1 41 THR 4 5 7 4 57.1 0.3 .
1 42 LYS 7 9 7 6 85.7 1.7 >sigma
1 43 LEU 7 21 26 10 38.5 -0.6 .
1 44 THR 4 22 14 8 57.1 0.3 .
1 45 ARG 7 18 26 13 50.0 -0.0 .
1 46 SER 4 27 23 19 82.6 1.6 >sigma
1 47 LEU 7 54 58 39 67.2 0.8 .
1 48 PRO 5 18 13 9 69.2 0.9 .
1 49 CYS 4 25 23 14 60.9 0.5 .
1 50 GLN 7 39 43 27 62.8 0.6 .
1 51 VAL 5 48 50 35 70.0 0.9 .
1 52 TYR 6 62 57 45 78.9 1.4 >sigma
1 53 VAL 5 46 46 25 54.3 0.2 .
1 54 ASN 6 21 17 13 76.5 1.3 >sigma
1 55 HIS 6 17 16 9 56.3 0.3 .
1 56 GLY 3 2 7 1 14.3 -1.8 >sigma
1 57 GLU 5 22 23 12 52.2 0.1 .
1 58 ASN 6 6 8 4 50.0 -0.0 .
1 59 LEU 7 34 48 21 43.8 -0.3 .
1 60 LYS 7 10 11 7 63.6 0.6 .
1 61 THR 4 29 37 20 54.1 0.2 .
1 62 GLU 5 9 12 6 50.0 -0.0 .
1 63 GLN 7 12 16 7 43.8 -0.3 .
1 64 TRP 10 50 64 38 59.4 0.4 .
1 65 PRO 5 20 24 14 58.3 0.4 .
1 66 GLN 7 16 13 6 46.2 -0.2 .
1 67 LYS 7 35 43 21 48.8 -0.1 .
1 68 LEU 7 56 54 38 70.4 1.0 .
1 69 ILE 6 32 24 15 62.5 0.6 .
1 70 MET 6 53 59 37 62.7 0.6 .
1 71 GLN 7 26 28 14 50.0 -0.0 .
1 72 LEU 7 40 43 24 55.8 0.3 .
1 73 ILE 6 43 49 23 46.9 -0.2 .
1 74 PRO 5 31 28 18 64.3 0.7 .
1 75 GLN 7 30 34 24 70.6 1.0 .
1 76 GLN 7 13 17 9 52.9 0.1 .
1 77 LEU 7 38 35 19 54.3 0.2 .
1 78 LEU 7 38 59 25 42.4 -0.4 .
1 79 THR 4 13 12 6 50.0 -0.0 .
1 80 THR 4 7 12 5 41.7 -0.4 .
1 81 LEU 7 42 64 27 42.2 -0.4 .
1 82 GLY 3 12 10 5 50.0 -0.0 .
1 83 PRO 5 11 16 7 43.8 -0.3 .
1 84 LEU 7 37 49 26 53.1 0.1 .
1 85 PHE 7 50 54 30 55.6 0.2 .
1 86 ARG 7 13 15 9 60.0 0.5 .
1 87 ASN 6 5 6 3 50.0 -0.0 .
1 88 SER 4 23 22 15 68.2 0.9 .
1 89 ARG 7 20 34 14 41.2 -0.5 .
1 90 MET 6 26 27 21 77.8 1.3 >sigma
1 91 VAL 5 30 41 22 53.7 0.1 .
1 92 GLN 7 33 41 28 68.3 0.9 .
1 93 PHE 7 48 52 33 63.5 0.6 .
1 94 HIS 6 22 24 15 62.5 0.6 .
1 95 PHE 7 44 50 31 62.0 0.6 .
1 96 THR 4 10 17 8 47.1 -0.2 .
1 97 ASN 6 12 15 7 46.7 -0.2 .
1 98 LYS 7 6 8 3 37.5 -0.6 .
1 99 ASP 4 8 12 3 25.0 -1.3 >sigma
1 100 LEU 7 21 37 10 27.0 -1.2 >sigma
1 101 GLU 5 10 15 10 66.7 0.8 .
1 102 SER 4 11 26 8 30.8 -1.0 .
1 103 LEU 7 51 66 37 56.1 0.3 .
1 104 LYS 7 22 24 17 70.8 1.0 .
1 105 GLY 3 11 16 8 50.0 -0.0 .
1 106 LEU 7 63 64 47 73.4 1.1 >sigma
1 107 TYR 6 33 34 21 61.8 0.5 .
1 108 ARG 7 15 17 10 58.8 0.4 .
1 109 ILE 6 49 48 35 72.9 1.1 >sigma
1 110 MET 6 51 56 40 71.4 1.0 >sigma
1 111 GLY 3 8 13 7 53.8 0.2 .
1 112 ASN 6 8 19 6 31.6 -0.9 .
1 113 GLY 3 3 10 3 30.0 -1.0 >sigma
1 114 PHE 7 30 41 21 51.2 0.0 .
1 115 ALA 3 24 35 18 51.4 0.0 .
1 116 GLY 3 24 26 13 50.0 -0.0 .
1 117 CYS 4 32 29 17 58.6 0.4 .
1 118 VAL 5 49 59 32 54.2 0.2 .
1 119 HIS 6 17 19 12 63.2 0.6 .
1 120 PHE 7 30 48 24 50.0 -0.0 .
1 121 PRO 5 4 16 4 25.0 -1.3 >sigma
1 122 HIS 6 3 9 0 0.0 -2.5 >sigma
1 123 THR 4 4 9 2 22.2 -1.4 >sigma
1 124 ALA 3 11 12 7 58.3 0.4 .
1 125 PRO 5 4 7 3 42.9 -0.4 .
1 126 CYS 4 4 7 3 42.9 -0.4 .
1 127 GLU 5 11 14 8 57.1 0.3 .
1 128 VAL 5 21 38 19 50.0 -0.0 .
1 129 ARG 7 14 25 9 36.0 -0.7 .
1 130 VAL 5 43 46 30 65.2 0.7 .
1 131 LEU 7 63 69 45 65.2 0.7 .
1 132 MET 6 67 55 44 80.0 1.4 >sigma
1 133 LEU 7 64 58 40 69.0 0.9 .
1 134 LEU 7 43 46 28 60.9 0.5 .
1 135 TYR 6 37 41 25 61.0 0.5 .
1 136 SER 4 21 26 14 53.8 0.2 .
1 137 SER 4 7 13 4 30.8 -1.0 .
1 138 LYS 7 4 12 3 25.0 -1.3 >sigma
1 139 LYS 7 18 32 14 43.8 -0.3 .
1 140 LYS 7 13 12 5 41.7 -0.4 .
1 141 ILE 6 42 44 32 72.7 1.1 >sigma
1 142 PHE 7 30 62 26 41.9 -0.4 .
1 143 MET 6 26 35 14 40.0 -0.5 .
1 144 GLY 3 26 24 17 70.8 1.0 .
1 145 LEU 7 56 51 32 62.7 0.6 .
1 146 ILE 6 33 53 23 43.4 -0.4 .
1 147 PRO 5 22 41 20 48.8 -0.1 .
1 148 TYR 6 13 18 10 55.6 0.2 .
1 149 ASP 4 13 15 9 60.0 0.5 .
1 150 GLN 7 20 39 16 41.0 -0.5 .
1 151 SER 4 12 11 8 72.7 1.1 >sigma
1 152 GLY 3 11 14 7 50.0 -0.0 .
1 153 PHE 7 51 71 39 54.9 0.2 .
1 154 VAL 5 39 41 31 75.6 1.2 >sigma
1 155 ASN 6 20 19 13 68.4 0.9 .
1 156 GLY 3 9 17 7 41.2 -0.5 .
1 157 ILE 6 40 51 25 49.0 -0.1 .
1 158 ARG 7 26 24 17 70.8 1.0 .
1 159 GLN 7 8 15 6 40.0 -0.5 .
1 160 VAL 5 29 33 17 51.5 0.0 .
1 161 ILE 6 25 26 14 53.8 0.2 .
1 162 THR 4 8 9 5 55.6 0.2 .
1 163 ASN 6 4 3 2 66.7 0.8 .
stop_
save_
Contact the webmaster for help, if required. Saturday, May 4, 2024 5:18:47 PM GMT (wattos1)