NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
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626077 |
5vfk   |
cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_5vfk
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 20
_NOE_completeness_stats.Residue_count 146
_NOE_completeness_stats.Total_atom_count 2448
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 846
_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 60.3
_NOE_completeness_stats.Constraint_unexpanded_count 4031
_NOE_completeness_stats.Constraint_count 6328
_NOE_completeness_stats.Constraint_exp_unfiltered_count 2724
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 86
_NOE_completeness_stats.Constraint_intraresidue_count 1283
_NOE_completeness_stats.Constraint_surplus_count 713
_NOE_completeness_stats.Constraint_observed_count 4246
_NOE_completeness_stats.Constraint_expected_count 2355
_NOE_completeness_stats.Constraint_matched_count 1420
_NOE_completeness_stats.Constraint_unmatched_count 2826
_NOE_completeness_stats.Constraint_exp_nonobs_count 935
_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 1049 693 454 65.5 1.0 >sigma
medium-range 1177 584 340 58.2 -0.5 .
long-range 2020 1078 626 58.1 -0.5 .
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 26 19 0 7 0 10 0 2 0 0 . 0 73.1 73.1
shell 2.00 2.50 284 214 0 99 0 76 0 31 0 8 . 0 75.4 75.2
shell 2.50 3.00 436 303 0 70 0 116 0 88 0 27 . 2 69.5 71.8
shell 3.00 3.50 596 363 0 27 0 127 0 147 0 56 . 6 60.9 67.0
shell 3.50 4.00 1013 521 0 32 0 117 0 229 0 135 . 8 51.4 60.3
shell 4.00 4.50 1501 579 0 15 0 71 0 236 0 240 . 17 38.6 51.8
shell 4.50 5.00 2092 592 0 3 0 52 0 215 0 289 . 33 28.3 43.6
shell 5.00 5.50 2517 530 0 0 0 23 0 154 0 304 . 49 21.1 36.9
shell 5.50 6.00 2836 397 0 0 0 13 0 107 0 204 . 73 14.0 31.1
shell 6.00 6.50 3098 294 0 1 0 4 0 65 0 148 . 76 9.5 26.5
shell 6.50 7.00 3597 181 0 0 0 1 0 26 0 111 . 43 5.0 22.2
shell 7.00 7.50 3751 112 0 1 0 2 0 4 0 61 . 44 3.0 18.9
shell 7.50 8.00 4098 73 0 0 0 0 0 5 0 39 . 29 1.8 16.2
shell 8.00 8.50 4315 33 0 0 0 0 0 4 0 15 . 14 0.8 14.0
shell 8.50 9.00 4487 22 0 0 0 4 0 1 0 7 . 10 0.5 12.2
sums . . 34647 4233 0 255 0 616 0 1,314 0 1,644 . 404 . .
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 1 4 0 0.0 -3.2 >sigma
1 2 ILE 6 4 7 1 14.3 -2.4 >sigma
1 3 ASP 4 4 7 3 42.9 -0.8 .
1 4 LYS 7 7 11 6 54.5 -0.2 .
1 5 ILE 6 7 13 5 38.5 -1.1 >sigma
1 6 PHE 7 3 10 2 20.0 -2.1 >sigma
1 7 GLU 5 3 9 1 11.1 -2.6 >sigma
1 8 ILE 6 12 9 3 33.3 -1.4 >sigma
1 9 GLY 3 16 8 3 37.5 -1.1 >sigma
1 10 LEU 7 23 24 6 25.0 -1.8 >sigma
1 11 LYS 7 13 11 3 27.3 -1.7 >sigma
1 12 ASP 4 10 15 5 33.3 -1.4 >sigma
1 13 ILE 6 27 33 11 33.3 -1.4 >sigma
1 14 PHE 7 53 48 17 35.4 -1.2 >sigma
1 15 SER 4 30 22 11 50.0 -0.4 .
1 16 SER 4 27 16 8 50.0 -0.4 .
1 17 SER 4 26 31 14 45.2 -0.7 .
1 18 PRO 5 73 53 32 60.4 0.2 .
1 19 ALA 3 44 24 19 79.2 1.2 >sigma
1 20 GLU 5 48 24 16 66.7 0.5 .
1 21 TYR 6 89 38 31 81.6 1.4 >sigma
1 22 VAL 5 76 51 34 66.7 0.5 .
1 23 THR 4 96 33 27 81.8 1.4 >sigma
1 24 ILE 6 162 74 46 62.2 0.3 .
1 25 LYS 7 97 37 24 64.9 0.4 .
1 26 ASP 4 61 34 26 76.5 1.1 >sigma
1 27 ALA 3 95 40 33 82.5 1.4 >sigma
1 28 LEU 7 113 46 33 71.7 0.8 .
1 29 ASP 4 37 15 11 73.3 0.9 .
1 30 GLY 3 45 14 10 71.4 0.8 .
1 31 LYS 7 64 32 22 68.8 0.6 .
1 32 LEU 7 76 49 29 59.2 0.1 .
1 33 LYS 7 56 27 19 70.4 0.7 .
1 34 ILE 6 81 60 26 43.3 -0.8 .
1 35 ARG 7 71 38 25 65.8 0.5 .
1 36 LEU 7 123 55 42 76.4 1.1 >sigma
1 37 ASN 6 52 28 23 82.1 1.4 >sigma
1 38 ASN 6 34 23 16 69.6 0.7 .
1 39 ASN 6 37 17 14 82.4 1.4 >sigma
1 40 PHE 7 29 21 14 66.7 0.5 .
1 41 TYR 6 75 28 20 71.4 0.8 .
1 42 HIS 6 68 35 23 65.7 0.5 .
1 43 GLU 5 44 22 10 45.5 -0.7 .
1 44 ILE 6 84 63 29 46.0 -0.6 .
1 45 LYS 7 54 37 24 64.9 0.4 .
1 46 LYS 7 66 43 23 53.5 -0.2 .
1 47 ASP 4 39 19 12 63.2 0.3 .
1 48 GLU 5 67 45 23 51.1 -0.4 .
1 49 VAL 5 100 63 44 69.8 0.7 .
1 50 GLU 5 48 31 22 71.0 0.8 .
1 51 LYS 7 60 38 18 47.4 -0.6 .
1 52 LEU 7 113 68 36 52.9 -0.2 .
1 53 SER 4 93 35 32 91.4 1.9 >sigma
1 54 SER 4 23 11 6 54.5 -0.2 .
1 55 ARG 7 43 28 11 39.3 -1.0 >sigma
1 56 ILE 6 96 75 33 44.0 -0.8 .
1 57 PRO 5 60 32 28 87.5 1.7 >sigma
1 58 LEU 7 71 19 16 84.2 1.5 >sigma
1 59 TYR 6 65 27 19 70.4 0.7 .
1 60 LEU 7 110 79 36 45.6 -0.7 .
1 61 TRP 10 184 57 49 86.0 1.6 >sigma
1 62 SER 4 67 24 18 75.0 1.0 .
1 63 LEU 7 110 42 33 78.6 1.2 >sigma
1 64 VAL 5 117 61 37 60.7 0.2 .
1 65 LYS 7 78 35 14 40.0 -1.0 .
1 66 ILE 6 152 63 38 60.3 0.2 .
1 67 PRO 5 70 50 30 60.0 0.1 .
1 68 PHE 7 133 66 48 72.7 0.9 .
1 69 ILE 6 91 50 26 52.0 -0.3 .
1 70 PHE 7 167 74 58 78.4 1.2 >sigma
1 71 ILE 6 85 38 23 60.5 0.2 .
1 72 LYS 7 76 40 27 67.5 0.6 .
1 73 SER 4 33 23 10 43.5 -0.8 .
1 74 SER 4 15 8 5 62.5 0.3 .
1 75 GLU 5 17 15 8 53.3 -0.2 .
1 76 ILE 6 28 23 11 47.8 -0.5 .
1 77 GLY 3 32 16 13 81.3 1.3 >sigma
1 78 GLU 5 50 32 19 59.4 0.1 .
1 79 TYR 6 142 64 53 82.8 1.4 >sigma
1 80 PHE 7 87 35 20 57.1 -0.0 .
1 81 VAL 5 94 53 32 60.4 0.2 .
1 82 SER 4 36 22 13 59.1 0.1 .
1 83 GLY 3 39 12 8 66.7 0.5 .
1 84 GLU 5 46 26 14 53.8 -0.2 .
1 85 GLN 7 36 22 16 72.7 0.9 .
1 86 TRP 10 124 65 45 69.2 0.7 .
1 87 ASN 6 103 47 31 66.0 0.5 .
1 88 LYS 7 76 47 26 55.3 -0.1 .
1 89 LYS 7 62 36 19 52.8 -0.3 .
1 90 ALA 3 78 41 27 65.9 0.5 .
1 91 ILE 6 145 71 43 60.6 0.2 .
1 92 SER 4 56 27 16 59.3 0.1 .
1 93 ILE 6 79 37 22 59.5 0.1 .
1 94 LEU 7 95 59 29 49.2 -0.5 .
1 95 LEU 7 81 60 27 45.0 -0.7 .
1 96 GLY 3 31 11 9 81.8 1.4 >sigma
1 97 ARG 7 36 23 12 52.2 -0.3 .
1 98 GLU 5 17 10 4 40.0 -1.0 .
1 99 ILE 6 60 51 20 39.2 -1.0 >sigma
1 100 SER 4 16 8 6 75.0 1.0 .
1 101 ASN 6 36 24 8 33.3 -1.4 >sigma
1 102 VAL 5 68 35 23 65.7 0.5 .
1 103 ILE 6 136 61 45 73.8 0.9 .
1 104 LEU 7 66 28 21 75.0 1.0 .
1 105 ASN 6 61 28 19 67.9 0.6 .
1 106 VAL 5 33 27 12 44.4 -0.7 .
1 107 ASP 4 62 40 29 72.5 0.9 .
1 108 VAL 5 130 58 46 79.3 1.2 >sigma
1 109 GLU 5 48 29 21 72.4 0.8 .
1 110 LYS 7 50 32 16 50.0 -0.4 .
1 111 LEU 7 99 62 28 45.2 -0.7 .
1 112 LEU 7 80 43 25 58.1 0.0 .
1 113 ARG 7 40 15 10 66.7 0.5 .
1 114 GLU 5 55 25 13 52.0 -0.3 .
1 115 TYR 6 146 66 53 80.3 1.3 >sigma
1 116 THR 4 53 18 14 77.8 1.1 >sigma
1 117 SER 4 58 25 17 68.0 0.6 .
1 118 LEU 7 103 78 44 56.4 -0.1 .
1 119 ILE 6 118 67 39 58.2 0.0 .
1 120 PHE 7 103 57 33 57.9 0.0 .
1 121 ILE 6 73 49 30 61.2 0.2 .
1 122 ILE 6 79 46 24 52.2 -0.3 .
1 123 LEU 7 40 26 14 53.8 -0.2 .
1 124 SER 4 12 8 5 62.5 0.3 .
1 125 PRO 5 18 9 5 55.6 -0.1 .
1 126 THR 4 18 7 5 71.4 0.8 .
1 127 ARG 7 8 8 5 62.5 0.3 .
1 128 SER 4 11 8 5 62.5 0.3 .
1 129 TYR 6 30 24 11 45.8 -0.6 .
1 130 THR 4 25 11 6 54.5 -0.2 .
1 131 GLU 5 25 20 10 50.0 -0.4 .
1 132 GLU 5 34 27 13 48.1 -0.5 .
1 133 THR 4 28 18 9 50.0 -0.4 .
1 134 GLU 5 24 21 14 66.7 0.5 .
1 135 LEU 7 27 23 15 65.2 0.4 .
1 136 SER 4 28 16 11 68.8 0.6 .
1 137 GLU 5 25 19 12 63.2 0.3 .
1 138 MET 6 14 17 8 47.1 -0.6 .
1 139 LEU 7 21 22 12 54.5 -0.2 .
1 140 GLU 5 12 11 5 45.5 -0.7 .
1 141 HIS 6 13 11 3 27.3 -1.7 >sigma
1 142 HIS 6 17 8 2 25.0 -1.8 >sigma
1 143 HIS 6 7 10 3 30.0 -1.5 >sigma
1 144 HIS 6 2 8 0 0.0 -3.2 >sigma
1 145 HIS 6 3 8 1 12.5 -2.5 >sigma
1 146 HIS 6 5 4 1 25.0 -1.8 >sigma
stop_
save_
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