NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
573353 |
2m5s   |
18566 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2m5s
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 30
_NOE_completeness_stats.Residue_count 130
_NOE_completeness_stats.Total_atom_count 1836
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 639
_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 56.2
_NOE_completeness_stats.Constraint_unexpanded_count 2970
_NOE_completeness_stats.Constraint_count 3384
_NOE_completeness_stats.Constraint_exp_unfiltered_count 1683
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 52
_NOE_completeness_stats.Constraint_intraresidue_count 800
_NOE_completeness_stats.Constraint_surplus_count 279
_NOE_completeness_stats.Constraint_observed_count 2253
_NOE_completeness_stats.Constraint_expected_count 1558
_NOE_completeness_stats.Constraint_matched_count 876
_NOE_completeness_stats.Constraint_unmatched_count 1377
_NOE_completeness_stats.Constraint_exp_nonobs_count 682
_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 781 479 316 66.0 0.9 .
medium-range 349 228 129 56.6 -0.1 .
long-range 1123 851 431 50.6 -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 25 17 3 6 3 0 0 0 0 0 . 0 68.0 68.0
shell 2.00 2.50 206 161 15 60 40 19 9 7 1 0 . 8 78.2 77.1
shell 2.50 3.00 257 170 3 15 32 51 24 14 7 10 . 14 66.1 71.3
shell 3.00 3.50 398 220 0 1 8 29 51 34 37 21 . 39 55.3 64.1
shell 3.50 4.00 672 308 0 1 4 18 32 39 44 43 . 127 45.8 56.2
shell 4.00 4.50 1071 414 0 0 1 7 12 24 34 46 . 290 38.7 49.1
shell 4.50 5.00 1526 370 0 0 1 0 3 18 28 41 . 279 24.2 40.0
shell 5.00 5.50 1717 239 0 0 0 0 0 8 13 17 . 201 13.9 32.3
shell 5.50 6.00 1979 151 0 0 0 0 0 2 2 4 . 143 7.6 26.1
shell 6.00 6.50 2197 89 0 0 0 0 0 1 0 3 . 85 4.1 21.3
shell 6.50 7.00 2504 60 0 0 0 0 0 1 0 1 . 58 2.4 17.5
shell 7.00 7.50 2624 23 0 0 0 0 0 1 0 0 . 22 0.9 14.6
shell 7.50 8.00 2890 15 0 0 0 0 0 0 0 0 . 15 0.5 12.4
shell 8.00 8.50 3085 6 0 0 0 0 0 0 0 0 . 6 0.2 10.6
shell 8.50 9.00 3260 2 0 0 0 0 0 0 0 0 . 2 0.1 9.2
sums . . 24411 2245 21 83 89 124 131 149 166 186 . 1,289 . .
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 7 GLY 3 0 2 0 0.0 -2.3 >sigma
1 8 SER 4 0 6 0 0.0 -2.3 >sigma
1 9 THR 4 1 8 1 12.5 -1.8 >sigma
1 10 ALA 3 8 7 3 42.9 -0.5 .
1 11 THR 4 24 27 15 55.6 0.1 .
1 12 GLY 3 13 11 7 63.6 0.4 .
1 13 ILE 6 45 46 19 41.3 -0.5 .
1 14 THR 4 36 17 9 52.9 -0.0 .
1 15 VAL 5 102 55 38 69.1 0.7 .
1 16 SER 4 44 16 14 87.5 1.5 >sigma
1 17 GLY 3 25 10 9 90.0 1.6 >sigma
1 18 ALA 3 23 18 14 77.8 1.0 >sigma
1 19 GLN 7 43 26 16 61.5 0.3 .
1 20 SER 4 26 15 7 46.7 -0.3 .
1 21 PHE 7 50 46 28 60.9 0.3 .
1 22 LYS 7 50 51 22 43.1 -0.5 .
1 23 PRO 5 55 34 19 55.9 0.1 .
1 24 VAL 5 18 12 4 33.3 -0.9 .
1 25 ALA 3 14 12 7 58.3 0.2 .
1 26 TRP 10 3 6 0 0.0 -2.3 >sigma
1 27 GLN 7 0 8 0 0.0 -2.3 >sigma
1 28 LEU 7 6 8 0 0.0 -2.3 >sigma
1 29 ASP 4 0 8 0 0.0 -2.3 >sigma
1 30 ASN 6 0 8 0 0.0 -2.3 >sigma
1 31 ASP 4 4 8 3 37.5 -0.7 .
1 32 GLY 3 12 7 4 57.1 0.1 .
1 33 ASN 6 9 6 2 33.3 -0.9 .
1 34 LYS 7 6 8 2 25.0 -1.2 >sigma
1 35 VAL 5 8 11 4 36.4 -0.8 .
1 36 ASN 6 14 7 6 85.7 1.4 >sigma
1 37 VAL 5 20 7 6 85.7 1.4 >sigma
1 38 ASP 4 12 10 3 30.0 -1.0 >sigma
1 39 ASN 6 1 17 0 0.0 -2.3 >sigma
1 40 ARG 7 17 12 4 33.3 -0.9 .
1 41 PHE 7 44 32 16 50.0 -0.2 .
1 42 ALA 3 53 33 27 81.8 1.2 >sigma
1 43 THR 4 39 21 13 61.9 0.3 .
1 44 VAL 5 57 52 21 40.4 -0.6 .
1 45 THR 4 44 18 11 61.1 0.3 .
1 46 LEU 7 80 63 30 47.6 -0.3 .
1 47 SER 4 28 18 12 66.7 0.6 .
1 48 ALA 3 41 24 18 75.0 0.9 .
1 49 THR 4 43 39 21 53.8 -0.0 .
1 50 THR 4 22 14 11 78.6 1.1 >sigma
1 51 GLY 3 21 9 7 77.8 1.0 >sigma
1 52 MET 6 57 43 21 48.8 -0.2 .
1 53 LYS 7 36 16 11 68.8 0.6 .
1 54 ARG 7 33 21 10 47.6 -0.3 .
1 55 GLY 3 5 10 2 20.0 -1.5 >sigma
1 56 ASP 4 35 20 12 60.0 0.3 .
1 57 LYS 7 63 35 19 54.3 0.0 .
1 58 ILE 6 94 63 32 50.8 -0.1 .
1 59 SER 4 50 26 24 92.3 1.7 >sigma
1 60 PHE 7 81 64 39 60.9 0.3 .
1 61 ALA 3 17 14 6 42.9 -0.5 .
1 62 GLY 3 22 12 8 66.7 0.6 .
1 63 VAL 5 61 45 26 57.8 0.2 .
1 64 LYS 7 63 43 22 51.2 -0.1 .
1 65 PHE 7 45 38 18 47.4 -0.3 .
1 66 LEU 7 21 31 8 25.8 -1.2 >sigma
1 67 GLY 3 0 7 0 0.0 -2.3 >sigma
1 68 GLN 7 15 19 5 26.3 -1.2 >sigma
1 69 MET 6 19 20 7 35.0 -0.8 .
1 70 ALA 3 8 9 3 33.3 -0.9 .
1 71 LYS 7 9 9 3 33.3 -0.9 .
1 72 ASN 6 17 15 5 33.3 -0.9 .
1 73 VAL 5 22 14 7 50.0 -0.2 .
1 74 LEU 7 16 14 5 35.7 -0.8 .
1 75 ALA 3 24 23 11 47.8 -0.3 .
1 76 GLN 7 22 12 7 58.3 0.2 .
1 77 ASP 4 33 17 12 70.6 0.7 .
1 78 ALA 3 56 34 25 73.5 0.8 .
1 79 THR 4 49 28 17 60.7 0.3 .
1 80 PHE 7 97 55 40 72.7 0.8 .
1 81 SER 4 40 14 12 85.7 1.4 >sigma
1 82 VAL 5 71 52 27 51.9 -0.1 .
1 83 VAL 5 8 35 5 14.3 -1.7 >sigma
1 84 ARG 7 38 29 16 55.2 0.1 .
1 85 VAL 5 55 36 24 66.7 0.6 .
1 86 VAL 5 45 27 16 59.3 0.2 .
1 87 ASP 4 27 23 13 56.5 0.1 .
1 88 GLY 3 18 16 7 43.8 -0.4 .
1 89 THR 4 46 20 17 85.0 1.3 >sigma
1 90 HIS 6 68 34 23 67.6 0.6 .
1 91 VAL 5 47 57 21 36.8 -0.7 .
1 92 GLU 5 61 37 25 67.6 0.6 .
1 93 ILE 6 85 64 39 60.9 0.3 .
1 94 THR 4 51 26 18 69.2 0.7 .
1 95 PRO 5 43 15 10 66.7 0.6 .
1 96 LYS 7 63 53 29 54.7 0.0 .
1 97 PRO 5 52 38 29 76.3 1.0 .
1 98 VAL 5 64 48 30 62.5 0.4 .
1 99 ALA 3 47 30 24 80.0 1.1 >sigma
1 100 LEU 7 56 40 25 62.5 0.4 .
1 101 ASP 4 32 14 14 100.0 2.0 >sigma
1 102 ASP 4 41 23 17 73.9 0.9 .
1 103 VAL 5 18 9 7 77.8 1.0 >sigma
1 104 SER 4 21 18 12 66.7 0.6 .
1 105 LEU 7 83 63 35 55.6 0.1 .
1 106 SER 4 38 17 15 88.2 1.5 >sigma
1 107 PRO 5 17 16 6 37.5 -0.7 .
1 108 GLU 5 16 19 9 47.4 -0.3 .
1 109 GLN 7 68 51 33 64.7 0.5 .
1 110 ARG 7 51 40 22 55.0 0.0 .
1 111 ALA 3 17 15 10 66.7 0.6 .
1 112 TYR 6 44 21 16 76.2 1.0 .
1 113 ALA 3 43 31 23 74.2 0.9 .
1 114 ASN 6 29 22 10 45.5 -0.4 .
1 115 VAL 5 85 56 36 64.3 0.5 .
1 116 ASN 6 45 32 17 53.1 -0.0 .
1 117 THR 4 41 26 13 50.0 -0.2 .
1 118 SER 4 29 18 12 66.7 0.6 .
1 119 LEU 7 108 60 38 63.3 0.4 .
1 120 ALA 3 35 15 9 60.0 0.3 .
1 121 ASP 4 37 21 16 76.2 1.0 .
1 122 ALA 3 35 11 7 63.6 0.4 .
1 123 MET 6 64 39 22 56.4 0.1 .
1 124 ALA 3 34 17 9 52.9 -0.0 .
1 125 VAL 5 60 51 21 41.2 -0.5 .
1 126 ASN 6 56 14 8 57.1 0.1 .
1 127 ILE 6 61 38 23 60.5 0.3 .
1 128 LEU 7 55 29 18 62.1 0.4 .
1 129 ASN 6 17 5 5 100.0 2.0 >sigma
1 130 VAL 5 10 1 1 100.0 2.0 >sigma
stop_
save_
Contact the webmaster for help, if required. Saturday, June 1, 2024 4:08:28 AM GMT (wattos1)