NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
646008 |
6xxu   |
28028 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_6xxu
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 21
_NOE_completeness_stats.Residue_count 154
_NOE_completeness_stats.Total_atom_count 2529
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 887
_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 50.1
_NOE_completeness_stats.Constraint_unexpanded_count 3998
_NOE_completeness_stats.Constraint_count 3998
_NOE_completeness_stats.Constraint_exp_unfiltered_count 2888
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 1
_NOE_completeness_stats.Constraint_intraresidue_count 453
_NOE_completeness_stats.Constraint_surplus_count 562
_NOE_completeness_stats.Constraint_observed_count 2982
_NOE_completeness_stats.Constraint_expected_count 2531
_NOE_completeness_stats.Constraint_matched_count 1267
_NOE_completeness_stats.Constraint_unmatched_count 1715
_NOE_completeness_stats.Constraint_exp_nonobs_count 1264
_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 1259 711 403 56.7 0.9 .
medium-range 722 597 300 50.3 -0.1 .
long-range 1001 1223 564 46.1 -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 14 10 0 0 0 2 4 3 0 0 . 1 71.4 71.4
shell 2.00 2.50 313 215 0 0 19 40 36 33 27 20 . 40 68.7 68.8
shell 2.50 3.00 484 290 0 0 4 65 67 38 38 20 . 58 59.9 63.5
shell 3.00 3.50 657 332 0 0 2 20 53 55 54 32 . 116 50.5 57.7
shell 3.50 4.00 1063 420 0 0 0 17 63 69 63 42 . 166 39.5 50.1
shell 4.00 4.50 1682 612 0 0 0 0 42 84 119 90 . 277 36.4 44.6
shell 4.50 5.00 2351 506 0 0 0 0 0 29 95 107 . 275 21.5 36.3
shell 5.00 5.50 2727 303 0 0 0 0 0 0 28 56 . 219 11.1 28.9
shell 5.50 6.00 3222 165 0 0 0 0 0 0 0 7 . 158 5.1 22.8
shell 6.00 6.50 3522 86 0 0 0 0 0 0 0 2 . 84 2.4 18.3
shell 6.50 7.00 3957 25 0 0 0 0 0 0 0 0 . 25 0.6 14.8
shell 7.00 7.50 4334 14 0 0 0 0 0 0 0 0 . 14 0.3 12.2
shell 7.50 8.00 4899 3 0 0 0 0 0 0 0 0 . 3 0.1 10.2
shell 8.00 8.50 5105 1 0 0 0 0 0 0 0 0 . 1 0.0 8.7
shell 8.50 9.00 5550 0 0 0 0 0 0 0 0 0 . 0 0.0 7.5
sums . . 39880 2982 0 0 25 144 265 311 424 376 . 1,437 . .
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 22 15 6 40.0 -0.7 .
1 2 ALA 3 12 10 5 50.0 -0.1 .
1 3 ALA 3 35 35 20 57.1 0.4 .
1 4 SER 4 55 39 26 66.7 1.0 >sigma
1 5 ARG 7 35 17 11 64.7 0.9 .
1 6 ARG 7 32 25 8 32.0 -1.3 >sigma
1 7 LEU 7 73 56 34 60.7 0.6 .
1 8 MET 6 51 23 17 73.9 1.5 >sigma
1 9 LYS 7 33 20 11 55.0 0.2 .
1 10 GLU 5 38 35 18 51.4 0.0 .
1 11 LEU 7 73 57 35 61.4 0.7 .
1 12 GLU 5 29 23 9 39.1 -0.8 .
1 13 GLU 5 34 19 11 57.9 0.4 .
1 14 ILE 6 68 56 28 50.0 -0.1 .
1 15 ARG 7 48 44 15 34.1 -1.1 >sigma
1 16 LYS 7 39 17 6 35.3 -1.0 >sigma
1 17 CYS 4 24 13 6 46.2 -0.3 .
1 18 GLY 3 14 11 5 45.5 -0.4 .
1 19 MET 6 26 33 5 15.2 -2.4 >sigma
1 20 LYS 7 20 12 2 16.7 -2.3 >sigma
1 21 ASN 6 32 25 14 56.0 0.3 .
1 22 PHE 7 53 63 27 42.9 -0.6 .
1 23 ARG 7 42 46 16 34.8 -1.1 >sigma
1 24 ASN 6 42 26 16 61.5 0.7 .
1 25 ILE 6 55 52 22 42.3 -0.6 .
1 26 GLN 7 39 24 17 70.8 1.3 >sigma
1 27 VAL 5 63 27 23 85.2 2.2 >sigma
1 28 ASP 4 32 14 7 50.0 -0.1 .
1 29 GLU 5 27 11 8 72.7 1.4 >sigma
1 30 ALA 3 24 12 9 75.0 1.5 >sigma
1 31 ASN 6 30 18 10 55.6 0.3 .
1 32 LEU 7 60 45 25 55.6 0.3 .
1 33 LEU 7 62 48 29 60.4 0.6 .
1 34 THR 4 33 24 18 75.0 1.5 >sigma
1 35 TRP 10 57 78 29 37.2 -0.9 .
1 36 GLN 7 35 25 16 64.0 0.8 .
1 37 GLY 3 29 17 9 52.9 0.1 .
1 38 LEU 7 100 62 38 61.3 0.7 .
1 39 ILE 6 77 74 45 60.8 0.6 .
1 40 VAL 5 50 44 27 61.4 0.7 .
1 41 PRO 5 32 42 18 42.9 -0.6 .
1 42 ASP 4 22 16 9 56.3 0.3 .
1 43 ASN 6 31 17 11 64.7 0.9 .
1 44 PRO 5 12 31 4 12.9 -2.5 >sigma
1 45 PRO 5 26 28 6 21.4 -2.0 >sigma
1 46 TYR 6 18 29 5 17.2 -2.2 >sigma
1 47 ASP 4 17 15 4 26.7 -1.6 >sigma
1 48 LYS 7 29 38 14 36.8 -0.9 .
1 49 GLY 3 25 20 12 60.0 0.6 .
1 50 ALA 3 43 37 24 64.9 0.9 .
1 51 PHE 7 42 49 17 34.7 -1.1 >sigma
1 52 ARG 7 50 52 18 34.6 -1.1 >sigma
1 53 ILE 6 76 71 41 57.7 0.4 .
1 54 GLU 5 45 38 24 63.2 0.8 .
1 55 ILE 6 60 63 34 54.0 0.2 .
1 56 ASN 6 38 20 17 85.0 2.2 >sigma
1 57 PHE 7 40 65 13 20.0 -2.0 >sigma
1 58 PRO 5 18 29 8 27.6 -1.5 >sigma
1 59 ALA 3 24 23 14 60.9 0.6 .
1 60 GLU 5 39 32 19 59.4 0.5 .
1 61 TYR 6 29 51 8 15.7 -2.3 >sigma
1 62 PRO 5 6 28 3 10.7 -2.6 >sigma
1 63 PHE 7 27 27 11 40.7 -0.7 .
1 64 LYS 7 39 22 15 68.2 1.1 >sigma
1 65 PRO 5 22 30 12 40.0 -0.7 .
1 66 PRO 5 32 43 15 34.9 -1.1 >sigma
1 67 LYS 7 34 23 13 56.5 0.3 .
1 68 ILE 6 79 73 49 67.1 1.0 >sigma
1 69 THR 4 40 23 15 65.2 0.9 .
1 70 PHE 7 58 66 28 42.4 -0.6 .
1 71 LYS 7 33 42 13 31.0 -1.3 >sigma
1 72 THR 4 47 37 24 64.9 0.9 .
1 73 LYS 7 46 29 20 69.0 1.2 >sigma
1 74 ILE 6 49 57 21 36.8 -0.9 .
1 75 TYR 6 44 34 18 52.9 0.1 .
1 76 HIS 6 25 42 11 26.2 -1.6 >sigma
1 77 PRO 5 46 55 19 34.5 -1.1 >sigma
1 78 ASN 6 28 45 14 31.1 -1.3 >sigma
1 79 ILE 6 73 69 44 63.8 0.8 .
1 80 ASP 4 42 34 17 50.0 -0.1 .
1 81 GLU 5 40 18 9 50.0 -0.1 .
1 82 LYS 7 29 16 9 56.3 0.3 .
1 83 GLY 3 23 24 9 37.5 -0.9 .
1 84 GLN 7 37 35 20 57.1 0.4 .
1 85 VAL 5 60 60 37 61.7 0.7 .
1 86 CYS 4 33 22 16 72.7 1.4 >sigma
1 87 LEU 7 61 56 25 44.6 -0.4 .
1 88 PRO 5 23 23 8 34.8 -1.1 >sigma
1 89 VAL 5 53 47 26 55.3 0.3 .
1 90 ILE 6 55 60 30 50.0 -0.1 .
1 91 SER 4 44 17 13 76.5 1.6 >sigma
1 92 ALA 3 24 16 10 62.5 0.7 .
1 93 GLU 5 19 14 7 50.0 -0.1 .
1 94 ASN 6 38 26 11 42.3 -0.6 .
1 95 TRP 10 52 30 16 53.3 0.1 .
1 96 LYS 7 26 25 9 36.0 -1.0 .
1 97 PRO 5 20 26 9 34.6 -1.1 >sigma
1 98 ALA 3 20 15 10 66.7 1.0 >sigma
1 99 THR 4 25 32 12 37.5 -0.9 .
1 100 LYS 7 34 26 14 53.8 0.2 .
1 101 THR 4 29 43 13 30.2 -1.4 >sigma
1 102 ASP 4 32 22 12 54.5 0.2 .
1 103 GLN 7 45 29 16 55.2 0.3 .
1 104 VAL 5 68 61 30 49.2 -0.1 .
1 105 ILE 6 67 65 32 49.2 -0.1 .
1 106 GLN 7 32 26 13 50.0 -0.1 .
1 107 SER 4 63 33 23 69.7 1.2 >sigma
1 108 LEU 7 94 80 43 53.8 0.2 .
1 109 ILE 6 75 60 42 70.0 1.2 >sigma
1 110 ALA 3 36 18 15 83.3 2.1 >sigma
1 111 LEU 7 76 55 28 50.9 -0.0 .
1 112 VAL 5 50 47 26 55.3 0.3 .
1 113 ASN 6 35 32 19 59.4 0.5 .
1 114 ASP 4 19 10 5 50.0 -0.1 .
1 115 PRO 5 20 29 12 41.4 -0.6 .
1 116 GLN 7 29 20 9 45.0 -0.4 .
1 117 PRO 5 31 29 10 34.5 -1.1 >sigma
1 118 GLU 5 16 14 5 35.7 -1.0 >sigma
1 119 HIS 6 17 10 6 60.0 0.6 .
1 120 PRO 5 38 35 17 48.6 -0.2 .
1 121 LEU 7 60 44 28 63.6 0.8 .
1 122 ARG 7 52 42 25 59.5 0.5 .
1 123 ALA 3 20 17 7 41.2 -0.7 .
1 124 ASP 4 29 20 11 55.0 0.2 .
1 125 LEU 7 60 43 23 53.5 0.1 .
1 126 ALA 3 42 39 21 53.8 0.2 .
1 127 GLU 5 30 26 14 53.8 0.2 .
1 128 GLU 5 25 21 8 38.1 -0.9 .
1 129 TYR 6 52 49 23 46.9 -0.3 .
1 130 SER 4 49 23 15 65.2 0.9 .
1 131 LYS 7 38 20 10 50.0 -0.1 .
1 132 ASP 4 30 17 8 47.1 -0.3 .
1 133 ARG 7 34 22 8 36.4 -1.0 .
1 134 LYS 7 31 14 10 71.4 1.3 >sigma
1 135 LYS 7 32 23 10 43.5 -0.5 .
1 136 PHE 7 35 47 18 38.3 -0.8 .
1 137 CYS 4 34 20 11 55.0 0.2 .
1 138 LYS 7 30 17 11 64.7 0.9 .
1 139 ASN 6 34 22 15 68.2 1.1 >sigma
1 140 ALA 3 37 30 20 66.7 1.0 >sigma
1 141 GLU 5 41 33 18 54.5 0.2 .
1 142 GLU 5 35 25 13 52.0 0.0 .
1 143 PHE 7 34 39 19 48.7 -0.2 .
1 144 THR 4 33 29 17 58.6 0.5 .
1 145 LYS 7 26 21 9 42.9 -0.6 .
1 146 LYS 7 37 26 16 61.5 0.7 .
1 147 TYR 6 39 34 20 58.8 0.5 .
1 148 GLY 3 19 18 10 55.6 0.3 .
1 149 GLU 5 42 41 20 48.8 -0.2 .
1 150 LYS 7 29 9 7 77.8 1.7 >sigma
1 151 ARG 7 38 38 17 44.7 -0.4 .
1 152 PRO 5 27 29 17 58.6 0.5 .
1 153 VAL 5 19 11 8 72.7 1.4 >sigma
1 154 ASP 4 14 7 6 85.7 2.2 >sigma
stop_
save_
Contact the webmaster for help, if required. Monday, May 13, 2024 7:46:00 AM GMT (wattos1)