NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
445785 |
2kkm   |
16365 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2kkm
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 20
_NOE_completeness_stats.Residue_count 144
_NOE_completeness_stats.Total_atom_count 2353
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 845
_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 30.9
_NOE_completeness_stats.Constraint_unexpanded_count 837
_NOE_completeness_stats.Constraint_count 837
_NOE_completeness_stats.Constraint_exp_unfiltered_count 1643
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 73
_NOE_completeness_stats.Constraint_intraresidue_count 0
_NOE_completeness_stats.Constraint_surplus_count 11
_NOE_completeness_stats.Constraint_observed_count 753
_NOE_completeness_stats.Constraint_expected_count 1632
_NOE_completeness_stats.Constraint_matched_count 505
_NOE_completeness_stats.Constraint_unmatched_count 248
_NOE_completeness_stats.Constraint_exp_nonobs_count 1127
_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 187 620 161 26.0 -1.0 >sigma
medium-range 258 476 158 33.2 0.4 .
long-range 308 536 186 34.7 0.6 .
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 2 0 0 0 0 0 0 2 0 . 0 40.0 40.0
shell 2.00 2.50 107 64 0 3 8 15 0 0 38 0 . 0 59.8 58.9
shell 2.50 3.00 305 158 0 1 1 46 0 3 107 0 . 0 51.8 53.7
shell 3.00 3.50 457 135 0 0 0 10 0 3 122 0 . 0 29.5 41.1
shell 3.50 4.00 758 146 0 0 0 1 0 1 144 0 . 0 19.3 30.9
shell 4.00 4.50 1117 111 0 0 0 0 0 0 111 0 . 0 9.9 22.4
shell 4.50 5.00 1644 98 0 0 0 0 0 0 98 0 . 0 6.0 16.3
shell 5.00 5.50 2291 37 0 0 0 0 0 0 37 0 . 0 1.6 11.2
shell 5.50 6.00 2701 2 0 0 0 0 0 0 2 0 . 0 0.1 8.0
shell 6.00 6.50 2822 0 0 0 0 0 0 0 0 0 . 0 0.0 6.2
shell 6.50 7.00 3124 0 0 0 0 0 0 0 0 0 . 0 0.0 4.9
shell 7.00 7.50 3344 0 0 0 0 0 0 0 0 0 . 0 0.0 4.0
shell 7.50 8.00 3709 0 0 0 0 0 0 0 0 0 . 0 0.0 3.4
shell 8.00 8.50 3946 0 0 0 0 0 0 0 0 0 . 0 0.0 2.9
shell 8.50 9.00 4085 0 0 0 0 0 0 0 0 0 . 0 0.0 2.5
sums . . 30415 753 0 4 9 72 0 7 661 0 . 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 4 MET 6 0 5 0 0.0 -1.7 >sigma
1 5 ARG 7 0 10 0 0.0 -1.7 >sigma
1 6 GLU 5 0 10 0 0.0 -1.7 >sigma
1 7 ASP 4 0 8 0 0.0 -1.7 >sigma
1 8 LYS 7 0 8 0 0.0 -1.7 >sigma
1 9 ILE 6 0 10 0 0.0 -1.7 >sigma
1 10 ALA 3 0 9 0 0.0 -1.7 >sigma
1 11 ALA 3 0 7 0 0.0 -1.7 >sigma
1 12 LYS 7 0 7 0 0.0 -1.7 >sigma
1 13 LYS 7 0 8 0 0.0 -1.7 >sigma
1 14 LYS 7 0 9 0 0.0 -1.7 >sigma
1 15 LEU 7 0 9 0 0.0 -1.7 >sigma
1 16 HIS 6 0 8 0 0.0 -1.7 >sigma
1 17 GLN 7 0 8 0 0.0 -1.7 >sigma
1 18 ASP 4 0 8 0 0.0 -1.7 >sigma
1 19 LYS 7 0 9 0 0.0 -1.7 >sigma
1 20 ARG 7 0 11 0 0.0 -1.7 >sigma
1 21 VAL 5 11 19 8 42.1 0.9 .
1 22 HIS 6 5 13 5 38.5 0.7 .
1 23 GLU 5 0 17 0 0.0 -1.7 >sigma
1 24 LEU 7 31 37 19 51.4 1.5 >sigma
1 25 ALA 3 11 22 9 40.9 0.8 .
1 26 ARG 7 3 33 2 6.1 -1.3 >sigma
1 27 VAL 5 34 43 23 53.5 1.6 >sigma
1 28 LYS 7 13 33 12 36.4 0.6 .
1 29 PHE 7 16 34 12 35.3 0.5 .
1 30 MET 6 32 52 23 44.2 1.0 >sigma
1 31 GLN 7 21 40 16 40.0 0.8 .
1 32 ASP 4 9 18 7 38.9 0.7 .
1 33 VAL 5 22 42 19 45.2 1.1 >sigma
1 34 VAL 5 24 40 16 40.0 0.8 .
1 35 ASN 6 15 21 9 42.9 1.0 .
1 36 SER 4 11 14 5 35.7 0.5 .
1 37 ASP 4 8 14 6 42.9 1.0 .
1 38 THR 4 9 24 7 29.2 0.1 .
1 39 PHE 7 10 36 7 19.4 -0.5 .
1 40 LYS 7 10 18 6 33.3 0.4 .
1 41 GLY 3 3 7 2 28.6 0.1 .
1 42 GLN 7 5 19 5 26.3 -0.1 .
1 43 PRO 5 3 15 2 13.3 -0.9 .
1 44 ILE 6 28 36 20 55.6 1.7 >sigma
1 45 PHE 7 12 53 11 20.8 -0.4 .
1 46 ASP 4 6 17 4 23.5 -0.2 .
1 47 HIS 6 7 17 3 17.6 -0.6 .
1 48 ALA 3 8 16 3 18.8 -0.5 .
1 49 HIS 6 4 25 4 16.0 -0.7 .
1 50 THR 4 22 42 13 31.0 0.2 .
1 51 ARG 7 15 32 9 28.1 0.1 .
1 52 GLU 5 7 18 3 16.7 -0.7 .
1 53 PHE 7 17 44 9 20.5 -0.4 .
1 54 ILE 6 25 45 12 26.7 -0.0 .
1 55 GLN 7 10 23 6 26.1 -0.1 .
1 56 SER 4 3 16 3 18.8 -0.5 .
1 57 PHE 7 3 32 3 9.4 -1.1 >sigma
1 58 ILE 6 17 47 13 27.7 0.0 .
1 59 GLU 5 4 19 4 21.1 -0.4 .
1 60 ARG 7 3 17 2 11.8 -1.0 .
1 61 ASP 4 10 18 7 38.9 0.7 .
1 62 ASP 4 7 19 6 31.6 0.3 .
1 63 THR 4 12 19 9 47.4 1.2 >sigma
1 64 GLU 5 12 23 9 39.1 0.7 .
1 65 LEU 7 28 58 20 34.5 0.4 .
1 66 ASP 4 12 23 9 39.1 0.7 .
1 67 GLU 5 10 22 6 27.3 -0.0 .
1 68 LEU 7 25 54 15 27.8 0.0 .
1 69 LYS 7 15 27 8 29.6 0.1 .
1 70 LYS 7 6 16 3 18.8 -0.5 .
1 71 LYS 7 8 20 5 25.0 -0.1 .
1 72 ARG 7 7 12 3 25.0 -0.1 .
1 73 ARG 7 3 9 3 33.3 0.4 .
1 74 SER 4 1 8 1 12.5 -0.9 .
1 75 ASN 6 3 8 2 25.0 -0.1 .
1 76 ARG 7 3 10 2 20.0 -0.5 .
1 77 PRO 5 1 13 0 0.0 -1.7 >sigma
1 78 PRO 5 6 32 3 9.4 -1.1 >sigma
1 79 SER 4 2 8 1 12.5 -0.9 .
1 80 ASN 6 6 13 3 23.1 -0.3 .
1 81 ARG 7 7 30 6 20.0 -0.5 .
1 82 GLN 7 17 33 10 30.3 0.2 .
1 83 VAL 5 16 25 11 44.0 1.0 >sigma
1 84 LEU 7 15 20 10 50.0 1.4 >sigma
1 85 LEU 7 23 48 11 22.9 -0.3 .
1 86 GLN 7 17 29 11 37.9 0.7 .
1 87 GLN 7 14 23 9 39.1 0.7 .
1 88 ARG 7 0 19 0 0.0 -1.7 >sigma
1 89 ARG 7 2 35 1 2.9 -1.5 >sigma
1 90 ASP 4 8 20 7 35.0 0.5 .
1 91 GLN 7 10 19 6 31.6 0.3 .
1 92 GLU 5 6 24 4 16.7 -0.7 .
1 93 LEU 7 16 28 12 42.9 1.0 .
1 94 LYS 7 9 17 5 29.4 0.1 .
1 95 GLU 5 12 22 10 45.5 1.1 >sigma
1 96 PHE 7 13 39 11 28.2 0.1 .
1 97 LYS 7 8 15 7 46.7 1.2 >sigma
1 98 ALA 3 6 11 5 45.5 1.1 >sigma
1 99 GLY 3 12 21 8 38.1 0.7 .
1 100 PHE 7 12 33 7 21.2 -0.4 .
1 101 LEU 7 15 26 13 50.0 1.4 >sigma
1 102 CYS 4 13 28 7 25.0 -0.1 .
1 103 PRO 5 21 34 13 38.2 0.7 .
1 104 ASP 4 7 21 6 28.6 0.1 .
1 105 LEU 7 20 40 11 27.5 0.0 .
1 106 SER 4 7 13 4 30.8 0.2 .
1 107 ASP 4 9 17 6 35.3 0.5 .
1 108 ALA 3 14 17 8 47.1 1.2 >sigma
1 109 LYS 7 1 14 1 7.1 -1.2 >sigma
1 110 ASN 6 5 23 5 21.7 -0.3 .
1 111 MET 6 34 46 21 45.7 1.1 >sigma
1 112 GLU 5 3 19 3 15.8 -0.7 .
1 113 PHE 7 14 28 10 35.7 0.5 .
1 114 LEU 7 46 59 28 47.5 1.2 >sigma
1 115 ARG 7 9 27 7 25.9 -0.1 .
1 116 ASN 6 5 10 4 40.0 0.8 .
1 117 TRP 10 31 58 23 39.7 0.8 .
1 118 ASN 6 7 8 4 50.0 1.4 >sigma
1 119 GLY 3 0 9 0 0.0 -1.7 >sigma
1 120 THR 4 6 19 4 21.1 -0.4 .
1 121 PHE 7 13 18 8 44.4 1.1 >sigma
1 122 GLY 3 3 13 3 23.1 -0.3 .
1 123 LEU 7 18 43 11 25.6 -0.1 .
1 124 LEU 7 38 47 26 55.3 1.7 >sigma
1 125 ASN 6 6 14 5 35.7 0.5 .
1 126 THR 4 12 21 8 38.1 0.7 .
1 127 LEU 7 43 59 27 45.8 1.1 >sigma
1 128 ARG 7 10 11 7 63.6 2.2 >sigma
1 129 LEU 7 25 49 17 34.7 0.5 .
1 130 ILE 6 26 43 24 55.8 1.8 >sigma
1 131 ARG 7 15 28 10 35.7 0.5 .
1 132 ILE 6 34 46 17 37.0 0.6 .
1 133 ASN 6 12 22 9 40.9 0.8 .
1 134 ASP 4 6 9 3 33.3 0.4 .
1 135 LYS 7 9 20 3 15.0 -0.8 .
1 136 GLY 3 7 22 5 22.7 -0.3 .
1 137 GLU 5 12 14 5 35.7 0.5 .
1 138 GLN 7 14 24 10 41.7 0.9 .
1 139 VAL 5 20 30 11 36.7 0.6 .
1 140 VAL 5 10 13 7 53.8 1.6 >sigma
1 141 GLY 3 4 8 4 50.0 1.4 >sigma
1 142 GLY 3 2 6 1 16.7 -0.7 .
1 143 ASN 6 2 7 2 28.6 0.1 .
1 144 GLU 5 1 4 1 25.0 -0.1 .
stop_
save_
Contact the webmaster for help, if required. Sunday, April 28, 2024 9:01:24 AM GMT (wattos1)