NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
645932 |
6gc3   |
34260 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_6gc3
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 20
_NOE_completeness_stats.Residue_count 173
_NOE_completeness_stats.Total_atom_count 2685
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 936
_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 36.8
_NOE_completeness_stats.Constraint_unexpanded_count 2381
_NOE_completeness_stats.Constraint_count 2381
_NOE_completeness_stats.Constraint_exp_unfiltered_count 2477
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 0
_NOE_completeness_stats.Constraint_intraresidue_count 599
_NOE_completeness_stats.Constraint_surplus_count 110
_NOE_completeness_stats.Constraint_observed_count 1672
_NOE_completeness_stats.Constraint_expected_count 2386
_NOE_completeness_stats.Constraint_matched_count 878
_NOE_completeness_stats.Constraint_unmatched_count 794
_NOE_completeness_stats.Constraint_exp_nonobs_count 1508
_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 571 784 327 41.7 0.6 .
medium-range 606 715 276 38.6 0.5 .
long-range 495 775 275 35.5 0.3 .
intermolecular 0 112 0 0.0 -1.4 >sigma
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 17 12 1 1 4 3 3 0 0 0 . 0 70.6 70.6
shell 2.00 2.50 200 124 0 7 46 37 19 12 2 1 . 0 62.0 62.7
shell 2.50 3.00 477 249 0 6 81 91 42 20 7 2 . 0 52.2 55.5
shell 3.00 3.50 637 236 0 2 29 80 60 42 18 5 . 0 37.0 46.7
shell 3.50 4.00 1055 257 0 0 11 54 85 65 33 9 . 0 24.4 36.8
shell 4.00 4.50 1493 316 0 0 2 14 90 122 56 32 . 0 21.2 30.8
shell 4.50 5.00 2306 264 0 0 1 1 13 81 124 44 . 0 11.4 23.6
shell 5.00 5.50 2951 162 0 0 0 2 2 10 82 66 . 0 5.5 17.7
shell 5.50 6.00 3296 51 0 0 0 0 0 2 22 27 . 0 1.5 13.4
shell 6.00 6.50 3661 1 0 0 0 0 0 1 0 0 . 0 0.0 10.4
shell 6.50 7.00 3943 0 0 0 0 0 0 0 0 0 . 0 0.0 8.3
shell 7.00 7.50 4271 0 0 0 0 0 0 0 0 0 . 0 0.0 6.9
shell 7.50 8.00 4953 0 0 0 0 0 0 0 0 0 . 0 0.0 5.7
shell 8.00 8.50 5359 0 0 0 0 0 0 0 0 0 . 0 0.0 4.8
shell 8.50 9.00 5691 0 0 0 0 0 0 0 0 0 . 0 0.0 4.1
sums . . 40310 1672 1 16 174 282 314 355 344 186 . 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 -1.6 >sigma
1 2 GLN 7 0 9 0 0.0 -1.6 >sigma
1 3 GLN 7 0 9 0 0.0 -1.6 >sigma
1 4 ASP 4 2 10 2 20.0 -0.6 .
1 5 ASP 4 10 9 7 77.8 2.2 >sigma
1 6 ASP 4 6 12 5 41.7 0.4 .
1 7 PHE 7 58 47 27 57.4 1.2 >sigma
1 8 GLN 7 30 22 15 68.2 1.7 >sigma
1 9 ASN 6 20 16 10 62.5 1.5 >sigma
1 10 PHE 7 65 68 26 38.2 0.3 .
1 11 VAL 5 58 44 27 61.4 1.4 >sigma
1 12 ALA 3 29 25 17 68.0 1.7 >sigma
1 13 THR 4 38 38 17 44.7 0.6 .
1 14 LEU 7 68 66 35 53.0 1.0 .
1 15 GLU 5 36 28 15 53.6 1.0 >sigma
1 16 SER 4 12 18 4 22.2 -0.5 .
1 17 PHE 7 45 71 31 43.7 0.5 .
1 18 LYS 7 31 40 17 42.5 0.5 .
1 19 ASP 4 6 13 4 30.8 -0.1 .
1 20 LEU 7 33 42 15 35.7 0.2 .
1 21 LYS 7 5 12 2 16.7 -0.8 .
1 22 SER 4 10 16 3 18.8 -0.7 .
1 23 GLY 3 19 23 11 47.8 0.7 .
1 24 ILE 6 42 48 20 41.7 0.4 .
1 25 SER 4 33 27 12 44.4 0.6 .
1 26 GLY 3 23 32 11 34.4 0.1 .
1 27 SER 4 4 18 2 11.1 -1.0 >sigma
1 28 ARG 7 22 39 9 23.1 -0.5 .
1 29 ILE 6 69 70 34 48.6 0.8 .
1 30 LYS 7 16 32 9 28.1 -0.2 .
1 31 LYS 7 17 21 4 19.0 -0.6 .
1 32 LEU 7 51 67 28 41.8 0.5 .
1 33 THR 4 32 37 21 56.8 1.2 >sigma
1 34 THR 4 22 22 11 50.0 0.8 .
1 35 TYR 6 33 33 13 39.4 0.3 .
1 36 ALA 3 26 33 13 39.4 0.3 .
1 37 LEU 7 34 44 21 47.7 0.7 .
1 38 ASP 4 16 14 8 57.1 1.2 >sigma
1 39 HIS 6 25 25 14 56.0 1.1 >sigma
1 40 ILE 6 33 35 16 45.7 0.6 .
1 41 ASP 4 16 20 10 50.0 0.8 .
1 42 ILE 6 37 50 24 48.0 0.8 .
1 43 GLU 5 53 43 27 62.8 1.5 >sigma
1 44 SER 4 18 18 9 50.0 0.8 .
1 45 LYS 7 44 49 25 51.0 0.9 .
1 46 ILE 6 34 64 19 29.7 -0.1 .
1 47 ILE 6 39 58 22 37.9 0.3 .
1 48 SER 4 7 17 4 23.5 -0.4 .
1 49 LEU 7 34 47 20 42.6 0.5 .
1 50 ILE 6 33 61 20 32.8 0.0 .
1 51 ILE 6 19 48 13 27.1 -0.3 .
1 52 ASP 4 18 21 12 57.1 1.2 >sigma
1 53 TYR 6 43 59 28 47.5 0.7 .
1 54 SER 4 17 27 10 37.0 0.2 .
1 55 ARG 7 9 15 4 26.7 -0.3 .
1 56 LEU 7 11 18 7 38.9 0.3 .
1 57 CYS 4 20 19 10 52.6 1.0 .
1 58 PRO 5 23 19 11 57.9 1.2 >sigma
1 59 ASP 4 19 25 11 44.0 0.6 .
1 60 SER 4 10 18 5 27.8 -0.2 .
1 61 HIS 6 17 33 9 27.3 -0.3 .
1 62 LYS 7 6 43 3 7.0 -1.2 >sigma
1 63 LEU 7 64 61 28 45.9 0.7 .
1 64 GLY 3 28 27 15 55.6 1.1 >sigma
1 65 SER 4 11 28 5 17.9 -0.7 .
1 66 LEU 7 38 60 22 36.7 0.2 .
1 67 TYR 6 52 59 22 37.3 0.2 .
1 68 ILE 6 51 62 31 50.0 0.8 .
1 69 ILE 6 26 63 14 22.2 -0.5 .
1 70 ASP 4 30 34 14 41.2 0.4 .
1 71 SER 4 8 21 3 14.3 -0.9 .
1 72 ILE 6 43 55 21 38.2 0.3 .
1 73 GLY 3 22 21 11 52.4 1.0 .
1 74 ARG 7 27 51 12 23.5 -0.4 .
1 75 ALA 3 22 21 13 61.9 1.4 >sigma
1 76 TYR 6 39 60 21 35.0 0.1 .
1 77 LEU 7 22 48 13 27.1 -0.3 .
1 78 ASP 4 19 18 10 55.6 1.1 >sigma
1 79 GLU 5 16 23 8 34.8 0.1 .
1 80 THR 4 29 26 17 65.4 1.6 >sigma
1 81 ARG 7 8 24 6 25.0 -0.4 .
1 82 SER 4 5 12 3 25.0 -0.4 .
1 83 ASN 6 5 10 1 10.0 -1.1 >sigma
1 84 SER 4 2 6 0 0.0 -1.6 >sigma
1 85 ASN 6 0 6 0 0.0 -1.6 >sigma
1 86 SER 4 0 7 0 0.0 -1.6 >sigma
1 87 SER 4 0 7 0 0.0 -1.6 >sigma
1 88 SER 4 0 8 0 0.0 -1.6 >sigma
1 89 ASN 6 0 7 0 0.0 -1.6 >sigma
1 90 LYS 7 0 10 0 0.0 -1.6 >sigma
1 91 PRO 5 8 19 4 21.1 -0.6 .
1 92 GLY 3 28 17 9 52.9 1.0 .
1 93 THR 4 40 29 19 65.5 1.6 >sigma
1 94 CYS 4 42 27 21 77.8 2.2 >sigma
1 95 ALA 3 19 14 9 64.3 1.5 >sigma
1 96 HIS 6 17 27 9 33.3 0.0 .
1 97 ALA 3 47 33 25 75.8 2.1 >sigma
1 98 ILE 6 42 45 23 51.1 0.9 .
1 99 ASN 6 12 15 7 46.7 0.7 .
1 100 THR 4 25 21 12 57.1 1.2 >sigma
1 101 LEU 7 20 46 12 26.1 -0.3 .
1 102 GLY 3 18 16 9 56.3 1.2 >sigma
1 103 GLU 5 18 15 10 66.7 1.7 >sigma
1 104 VAL 5 20 33 11 33.3 0.0 .
1 105 ILE 6 31 51 19 37.3 0.2 .
1 106 GLN 7 24 26 16 61.5 1.4 >sigma
1 107 GLU 5 12 21 6 28.6 -0.2 .
1 108 LEU 7 17 40 12 30.0 -0.1 .
1 109 LEU 7 35 62 25 40.3 0.4 .
1 110 SER 4 13 24 8 33.3 0.0 .
1 111 ASP 4 8 18 3 16.7 -0.8 .
1 112 ALA 3 26 36 14 38.9 0.3 .
1 113 ILE 6 43 50 24 48.0 0.8 .
1 114 ALA 3 16 21 10 47.6 0.7 .
1 115 LYS 7 23 31 11 35.5 0.1 .
1 116 SER 4 31 24 12 50.0 0.8 .
1 117 ASN 6 23 21 11 52.4 1.0 .
1 118 GLN 7 14 17 8 47.1 0.7 .
1 119 ASP 4 15 14 8 57.1 1.2 >sigma
1 120 HIS 6 31 37 19 51.4 0.9 .
1 121 LYS 7 30 36 17 47.2 0.7 .
1 122 GLU 5 13 18 5 27.8 -0.2 .
1 123 LYS 7 19 36 8 22.2 -0.5 .
1 124 ILE 6 45 69 29 42.0 0.5 .
1 125 ARG 7 16 21 5 23.8 -0.4 .
1 126 MET 6 15 27 7 25.9 -0.3 .
1 127 LEU 7 44 61 23 37.7 0.3 .
1 128 LEU 7 17 28 9 32.1 -0.0 .
1 129 ASP 4 17 18 6 33.3 0.0 .
1 130 ILE 6 32 65 20 30.8 -0.1 .
1 131 TRP 10 22 69 10 14.5 -0.9 .
1 132 ASP 4 4 12 1 8.3 -1.2 >sigma
1 133 ARG 7 18 40 7 17.5 -0.7 .
1 134 SER 4 7 24 2 8.3 -1.2 >sigma
1 135 GLY 3 0 10 0 0.0 -1.6 >sigma
1 136 LEU 7 24 48 12 25.0 -0.4 .
1 137 PHE 7 1 8 0 0.0 -1.6 >sigma
1 138 GLN 7 0 8 0 0.0 -1.6 >sigma
1 139 LYS 7 0 8 0 0.0 -1.6 >sigma
1 140 SER 4 0 7 0 0.0 -1.6 >sigma
1 141 TYR 6 2 6 1 16.7 -0.8 .
1 142 LEU 7 3 17 2 11.8 -1.0 .
1 143 ASN 6 0 13 0 0.0 -1.6 >sigma
1 144 ALA 3 7 20 6 30.0 -0.1 .
1 145 ILE 6 27 48 21 43.8 0.5 .
1 146 ARG 7 6 17 5 29.4 -0.1 .
1 147 SER 4 8 16 3 18.8 -0.7 .
1 148 LYS 7 7 13 3 23.1 -0.5 .
1 149 CYS 4 3 14 2 14.3 -0.9 .
1 150 PHE 7 16 16 8 50.0 0.8 .
1 151 ALA 3 14 13 5 38.5 0.3 .
1 152 MET 6 10 13 5 38.5 0.3 .
1 153 ASP 4 9 11 5 45.5 0.6 .
1 154 LEU 7 8 11 5 45.5 0.6 .
1 155 GLU 5 4 10 4 40.0 0.4 .
1 156 HIS 6 2 9 2 22.2 -0.5 .
1 157 HIS 6 2 8 2 25.0 -0.4 .
1 158 HIS 6 1 8 1 12.5 -1.0 .
1 159 HIS 6 0 4 0 0.0 -1.6 >sigma
2 1 ASP 4 0 5 0 0.0 -1.6 >sigma
2 2 ASP 4 0 11 0 0.0 -1.6 >sigma
2 3 ASP 4 0 8 0 0.0 -1.6 >sigma
2 4 GLU 5 0 17 0 0.0 -1.6 >sigma
2 5 ASP 4 0 12 0 0.0 -1.6 >sigma
2 6 ASP 4 0 10 0 0.0 -1.6 >sigma
2 7 TYR 6 0 39 0 0.0 -1.6 >sigma
2 8 THR 4 0 7 0 0.0 -1.6 >sigma
2 9 PRO 5 0 32 0 0.0 -1.6 >sigma
2 10 SER 4 0 8 0 0.0 -1.6 >sigma
2 11 ILE 6 0 42 0 0.0 -1.6 >sigma
2 12 SER 4 0 5 0 0.0 -1.6 >sigma
stop_
save_
Contact the webmaster for help, if required. Saturday, May 18, 2024 12:58:52 AM GMT (wattos1)