NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
391571 |
1pc2   |
cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_1pc2
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 20
_NOE_completeness_stats.Residue_count 152
_NOE_completeness_stats.Total_atom_count 2445
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 859
_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 2270
_NOE_completeness_stats.Constraint_count 2270
_NOE_completeness_stats.Constraint_exp_unfiltered_count 1815
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 0
_NOE_completeness_stats.Constraint_intraresidue_count 531
_NOE_completeness_stats.Constraint_surplus_count 7
_NOE_completeness_stats.Constraint_observed_count 1732
_NOE_completeness_stats.Constraint_expected_count 1810
_NOE_completeness_stats.Constraint_matched_count 1019
_NOE_completeness_stats.Constraint_unmatched_count 713
_NOE_completeness_stats.Constraint_exp_nonobs_count 791
_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 629 687 399 58.1 1.0 >sigma
medium-range 572 551 306 55.5 -0.3 .
long-range 531 572 314 54.9 -0.7 .
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 4 4 0 0 4 0 0 0 0 0 . 0 100.0 100.0
shell 2.00 2.50 119 102 2 15 19 28 24 12 1 1 . 0 85.7 86.2
shell 2.50 3.00 385 280 0 8 50 74 78 41 19 8 . 2 72.7 76.0
shell 3.00 3.50 508 289 0 1 28 55 70 50 43 28 . 14 56.9 66.4
shell 3.50 4.00 794 344 0 0 0 38 61 78 73 46 . 48 43.3 56.3
shell 4.00 4.50 1206 296 0 0 0 2 30 43 80 64 . 77 24.5 43.6
shell 4.50 5.00 1825 226 0 0 0 0 4 19 58 53 . 92 12.4 31.8
shell 5.00 5.50 2279 115 0 0 0 0 0 3 24 31 . 57 5.0 23.3
shell 5.50 6.00 2694 54 0 0 0 0 0 1 3 11 . 39 2.0 17.4
shell 6.00 6.50 2751 14 0 0 0 0 0 0 0 2 . 12 0.5 13.7
shell 6.50 7.00 3028 6 0 0 0 0 0 0 0 0 . 6 0.2 11.1
shell 7.00 7.50 3195 2 0 0 0 0 0 0 0 0 . 2 0.1 9.2
shell 7.50 8.00 3623 0 0 0 0 0 0 0 0 0 . 0 0.0 7.7
shell 8.00 8.50 3785 0 0 0 0 0 0 0 0 0 . 0 0.0 6.6
shell 8.50 9.00 3763 0 0 0 0 0 0 0 0 0 . 0 0.0 5.8
sums . . 29959 1732 2 24 101 197 267 247 301 244 . 349 . .
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 -2.8 >sigma
1 2 GLU 5 3 7 1 14.3 -2.0 >sigma
1 3 ALA 3 6 7 3 42.9 -0.5 .
1 4 VAL 5 4 8 3 37.5 -0.8 .
1 5 LEU 7 9 7 3 42.9 -0.5 .
1 6 ASN 6 14 7 5 71.4 1.0 .
1 7 GLU 5 13 9 8 88.9 1.9 >sigma
1 8 LEU 7 13 18 8 44.4 -0.5 .
1 9 VAL 5 38 37 17 45.9 -0.4 .
1 10 SER 4 20 16 10 62.5 0.5 .
1 11 VAL 5 34 23 17 73.9 1.1 >sigma
1 12 GLU 5 24 22 14 63.6 0.6 .
1 13 ASP 4 23 25 12 48.0 -0.3 .
1 14 LEU 7 41 46 22 47.8 -0.3 .
1 15 LEU 7 30 30 16 53.3 0.0 .
1 16 LYS 7 16 33 10 30.3 -1.2 >sigma
1 17 PHE 7 33 43 22 51.2 -0.1 .
1 18 GLU 5 28 29 16 55.2 0.1 .
1 19 LYS 7 15 19 10 52.6 -0.0 .
1 20 LYS 7 25 28 14 50.0 -0.2 .
1 21 PHE 7 42 50 26 52.0 -0.1 .
1 22 GLN 7 33 21 15 71.4 1.0 .
1 23 SER 4 22 13 10 76.9 1.3 >sigma
1 24 GLU 5 29 29 16 55.2 0.1 .
1 25 LYS 7 48 31 19 61.3 0.4 .
1 26 ALA 3 36 16 14 87.5 1.8 >sigma
1 27 ALA 3 25 13 12 92.3 2.1 >sigma
1 28 GLY 3 16 10 8 80.0 1.4 >sigma
1 29 SER 4 20 11 9 81.8 1.5 >sigma
1 30 VAL 5 55 36 25 69.4 0.9 .
1 31 SER 4 19 13 8 61.5 0.4 .
1 32 LYS 7 20 26 12 46.2 -0.4 .
1 33 SER 4 16 15 12 80.0 1.4 >sigma
1 34 THR 4 42 37 26 70.3 0.9 .
1 35 GLN 7 31 35 20 57.1 0.2 .
1 36 PHE 7 35 39 21 53.8 0.0 .
1 37 GLU 5 19 20 13 65.0 0.6 .
1 38 TYR 6 44 45 30 66.7 0.7 .
1 39 ALA 3 37 33 23 69.7 0.9 .
1 40 TRP 10 21 26 13 50.0 -0.2 .
1 41 CYS 4 27 28 16 57.1 0.2 .
1 42 LEU 7 57 59 34 57.6 0.2 .
1 43 VAL 5 35 46 22 47.8 -0.3 .
1 44 ARG 7 13 17 9 52.9 -0.0 .
1 45 SER 4 18 26 10 38.5 -0.8 .
1 46 LYS 7 15 16 8 50.0 -0.2 .
1 47 TYR 6 13 19 8 42.1 -0.6 .
1 48 ASN 6 13 14 8 57.1 0.2 .
1 49 ASP 4 10 15 8 53.3 0.0 .
1 50 ASP 4 21 30 15 50.0 -0.2 .
1 51 ILE 6 47 57 29 50.9 -0.1 .
1 52 ARG 7 27 25 18 72.0 1.0 .
1 53 LYS 7 34 39 24 61.5 0.4 .
1 54 GLY 3 16 32 13 40.6 -0.7 .
1 55 ILE 6 49 45 26 57.8 0.2 .
1 56 VAL 5 33 28 21 75.0 1.2 >sigma
1 57 LEU 7 46 46 25 54.3 0.1 .
1 58 LEU 7 50 57 31 54.4 0.1 .
1 59 GLU 5 38 30 24 80.0 1.4 >sigma
1 60 GLU 5 18 17 11 64.7 0.6 .
1 61 LEU 7 47 51 30 58.8 0.3 .
1 62 LEU 7 52 54 31 57.4 0.2 .
1 63 PRO 5 22 19 16 84.2 1.6 >sigma
1 64 LYS 7 17 22 12 54.5 0.1 .
1 65 GLY 3 17 15 9 60.0 0.4 .
1 66 SER 4 13 16 7 43.8 -0.5 .
1 67 LYS 7 10 13 7 53.8 0.0 .
1 68 GLU 5 14 18 12 66.7 0.7 .
1 69 GLU 5 15 27 13 48.1 -0.3 .
1 70 GLN 7 25 33 18 54.5 0.1 .
1 71 ARG 7 21 27 19 70.4 0.9 .
1 72 ASP 4 14 16 11 68.8 0.8 .
1 73 TYR 6 47 52 29 55.8 0.1 .
1 74 VAL 5 39 53 27 50.9 -0.1 .
1 75 PHE 7 39 34 25 73.5 1.1 >sigma
1 76 TYR 6 28 31 12 38.7 -0.8 .
1 77 LEU 7 42 55 32 58.2 0.3 .
1 78 ALA 3 33 36 20 55.6 0.1 .
1 79 VAL 5 36 31 22 71.0 0.9 .
1 80 GLY 3 18 24 13 54.2 0.1 .
1 81 ASN 6 32 35 18 51.4 -0.1 .
1 82 TYR 6 45 48 32 66.7 0.7 .
1 83 ARG 7 10 24 9 37.5 -0.8 .
1 84 LEU 7 37 44 25 56.8 0.2 .
1 85 LYS 7 12 9 5 55.6 0.1 .
1 86 GLU 5 22 24 10 41.7 -0.6 .
1 87 TYR 6 46 35 21 60.0 0.4 .
1 88 GLU 5 14 15 9 60.0 0.4 .
1 89 LYS 7 8 26 6 23.1 -1.6 >sigma
1 90 ALA 3 41 35 21 60.0 0.4 .
1 91 LEU 7 45 53 27 50.9 -0.1 .
1 92 LYS 7 15 16 5 31.3 -1.1 >sigma
1 93 TYR 6 50 40 22 55.0 0.1 .
1 94 VAL 5 66 56 41 73.2 1.1 >sigma
1 95 ARG 7 21 30 14 46.7 -0.3 .
1 96 GLY 3 16 12 8 66.7 0.7 .
1 97 LEU 7 43 54 28 51.9 -0.1 .
1 98 LEU 7 48 51 25 49.0 -0.2 .
1 99 GLN 7 23 16 10 62.5 0.5 .
1 100 THR 4 30 22 17 77.3 1.3 >sigma
1 101 GLU 5 39 23 17 73.9 1.1 >sigma
1 102 PRO 5 24 20 14 70.0 0.9 .
1 103 GLN 7 14 15 11 73.3 1.1 >sigma
1 104 ASN 6 17 22 11 50.0 -0.2 .
1 105 ASN 6 18 10 8 80.0 1.4 >sigma
1 106 GLN 7 16 15 9 60.0 0.4 .
1 107 ALA 3 37 33 21 63.6 0.6 .
1 108 LYS 7 24 30 15 50.0 -0.2 .
1 109 GLU 5 17 16 9 56.3 0.2 .
1 110 LEU 7 45 49 26 53.1 -0.0 .
1 111 GLU 5 44 36 26 72.2 1.0 >sigma
1 112 ARG 7 16 21 13 61.9 0.5 .
1 113 LEU 7 22 28 14 50.0 -0.2 .
1 114 ILE 6 83 69 54 78.3 1.3 >sigma
1 115 ASP 4 21 24 16 66.7 0.7 .
1 116 LYS 7 17 19 12 63.2 0.5 .
1 117 ALA 3 27 19 15 78.9 1.4 >sigma
1 118 MET 6 35 27 22 81.5 1.5 >sigma
1 119 LYS 7 10 13 5 38.5 -0.8 .
1 120 LYS 7 9 14 4 28.6 -1.3 >sigma
1 121 ASP 4 10 7 2 28.6 -1.3 >sigma
1 122 GLY 3 5 6 1 16.7 -1.9 >sigma
1 123 LEU 7 9 7 3 42.9 -0.5 .
1 124 VAL 5 11 10 6 60.0 0.4 .
1 125 GLY 3 12 11 5 45.5 -0.4 .
1 126 MET 6 5 8 2 25.0 -1.5 >sigma
1 127 ALA 3 4 8 2 25.0 -1.5 >sigma
1 128 ILE 6 12 13 8 61.5 0.4 .
1 129 VAL 5 9 12 7 58.3 0.3 .
1 130 GLY 3 3 8 3 37.5 -0.8 .
1 131 GLY 3 5 7 3 42.9 -0.5 .
1 132 MET 6 4 8 2 25.0 -1.5 >sigma
1 133 ALA 3 3 10 3 30.0 -1.2 >sigma
1 134 LEU 7 9 8 4 50.0 -0.2 .
1 135 GLY 3 8 6 3 50.0 -0.2 .
1 136 VAL 5 7 6 4 66.7 0.7 .
1 137 ALA 3 10 8 6 75.0 1.2 >sigma
1 138 GLY 3 3 6 3 50.0 -0.2 .
1 139 LEU 7 6 9 4 44.4 -0.5 .
1 140 ALA 3 7 11 6 54.5 0.1 .
1 141 GLY 3 5 7 4 57.1 0.2 .
1 142 LEU 7 6 13 5 38.5 -0.8 .
1 143 ILE 6 5 8 2 25.0 -1.5 >sigma
1 144 GLY 3 7 7 3 42.9 -0.5 .
1 145 LEU 7 7 5 2 40.0 -0.7 .
1 146 GLU 5 4 8 2 25.0 -1.5 >sigma
1 147 HIS 6 1 9 0 0.0 -2.8 >sigma
1 148 HIS 6 0 8 0 0.0 -2.8 >sigma
1 149 HIS 6 0 8 0 0.0 -2.8 >sigma
1 150 HIS 6 0 8 0 0.0 -2.8 >sigma
1 151 HIS 6 0 8 0 0.0 -2.8 >sigma
1 152 HIS 6 0 4 0 0.0 -2.8 >sigma
stop_
save_
Contact the webmaster for help, if required. Thursday, July 4, 2024 10:09:19 PM GMT (wattos1)