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 |
|
|
370772 |
1bxd   |
cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_1bxd
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 20
_NOE_completeness_stats.Residue_count 162
_NOE_completeness_stats.Total_atom_count 2481
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 856
_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 40.7
_NOE_completeness_stats.Constraint_unexpanded_count 1550
_NOE_completeness_stats.Constraint_count 1550
_NOE_completeness_stats.Constraint_exp_unfiltered_count 1840
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 108
_NOE_completeness_stats.Constraint_intraresidue_count 226
_NOE_completeness_stats.Constraint_surplus_count 0
_NOE_completeness_stats.Constraint_observed_count 1216
_NOE_completeness_stats.Constraint_expected_count 1840
_NOE_completeness_stats.Constraint_matched_count 748
_NOE_completeness_stats.Constraint_unmatched_count 468
_NOE_completeness_stats.Constraint_exp_nonobs_count 1092
_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 443 673 297 44.1 0.8 .
medium-range 266 311 129 41.5 0.1 .
long-range 507 856 322 37.6 -0.9 .
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 28 19 0 3 0 3 3 1 1 7 . 1 67.9 67.9
shell 2.00 2.50 195 133 0 44 0 28 14 9 19 8 . 11 68.2 68.2
shell 2.50 3.00 349 171 0 28 0 37 26 7 22 19 . 32 49.0 56.5
shell 3.00 3.50 445 187 0 2 0 31 15 11 58 25 . 45 42.0 50.1
shell 3.50 4.00 823 238 0 0 0 27 3 19 104 13 . 72 28.9 40.7
shell 4.00 4.50 1224 212 0 0 0 2 0 16 78 3 . 113 17.3 31.3
shell 4.50 5.00 1783 139 0 0 0 0 0 0 40 2 . 97 7.8 22.7
shell 5.00 5.50 2210 72 0 0 0 0 0 0 13 0 . 59 3.3 16.6
shell 5.50 6.00 2477 37 0 0 0 0 0 0 0 0 . 37 1.5 12.7
shell 6.00 6.50 2751 7 0 0 0 0 0 0 0 0 . 7 0.3 9.9
shell 6.50 7.00 3204 1 0 0 0 0 0 0 0 0 . 1 0.0 7.9
shell 7.00 7.50 3215 0 0 0 0 0 0 0 0 0 . 0 0.0 6.5
shell 7.50 8.00 3629 0 0 0 0 0 0 0 0 0 . 0 0.0 5.4
shell 8.00 8.50 3965 0 0 0 0 0 0 0 0 0 . 0 0.0 4.6
shell 8.50 9.00 4003 0 0 0 0 0 0 0 0 0 . 0 0.0 4.0
sums . . 30301 1216 0 77 0 128 61 63 335 77 . 475 . .
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 THR 4 0 3 0 0.0 -1.6 >sigma
1 2 GLY 3 0 6 0 0.0 -1.6 >sigma
1 3 GLN 7 2 7 1 14.3 -1.0 >sigma
1 4 GLU 5 3 7 2 28.6 -0.4 .
1 5 MET 6 6 9 4 44.4 0.3 .
1 6 PRO 5 7 12 5 41.7 0.2 .
1 7 MET 6 18 27 13 48.1 0.5 .
1 8 GLU 5 21 15 11 73.3 1.6 >sigma
1 9 MET 6 27 35 17 48.6 0.5 .
1 10 ALA 3 28 21 14 66.7 1.3 >sigma
1 11 ASP 4 20 16 9 56.3 0.8 .
1 12 LEU 7 40 74 30 40.5 0.2 .
1 13 ASN 6 33 45 22 48.9 0.5 .
1 14 ALA 3 23 20 11 55.0 0.8 .
1 15 VAL 5 37 58 27 46.6 0.4 .
1 16 LEU 7 38 71 26 36.6 -0.0 .
1 17 GLY 3 18 18 10 55.6 0.8 .
1 18 GLU 5 19 20 9 45.0 0.4 .
1 19 VAL 5 47 54 32 59.3 1.0 .
1 20 ILE 6 34 54 24 44.4 0.3 .
1 21 ALA 3 24 17 12 70.6 1.5 >sigma
1 22 ALA 3 25 19 14 73.7 1.6 >sigma
1 23 GLU 5 22 18 10 55.6 0.8 .
1 24 SER 4 18 18 8 44.4 0.3 .
1 25 GLY 3 14 8 3 37.5 0.0 .
1 26 TYR 6 8 8 3 37.5 0.0 .
1 27 GLU 5 14 9 4 44.4 0.3 .
1 28 ARG 7 16 18 7 38.9 0.1 .
1 29 GLU 5 12 19 7 36.8 -0.0 .
1 30 ILE 6 27 53 12 22.6 -0.6 .
1 31 GLU 5 25 25 12 48.0 0.5 .
1 32 THR 4 27 28 16 57.1 0.9 .
1 33 ALA 3 21 20 13 65.0 1.2 >sigma
1 34 LEU 7 35 58 16 27.6 -0.4 .
1 35 TYR 6 33 40 17 42.5 0.2 .
1 36 PRO 5 7 7 2 28.6 -0.4 .
1 37 GLY 3 16 9 6 66.7 1.3 >sigma
1 38 SER 4 14 11 6 54.5 0.8 .
1 39 ILE 6 51 66 30 45.5 0.4 .
1 40 GLU 5 16 18 9 50.0 0.6 .
1 41 VAL 5 34 57 18 31.6 -0.2 .
1 42 LYS 7 25 38 18 47.4 0.5 .
1 43 MET 6 29 54 21 38.9 0.1 .
1 44 HIS 6 22 42 16 38.1 0.0 .
1 45 PRO 5 14 28 11 39.3 0.1 .
1 46 LEU 7 20 30 16 53.3 0.7 .
1 47 SER 4 17 28 11 39.3 0.1 .
1 48 ILE 6 53 67 34 50.7 0.6 .
1 49 LYS 7 35 43 25 58.1 0.9 .
1 50 ARG 7 14 16 8 50.0 0.6 .
1 51 ALA 3 29 34 20 58.8 1.0 .
1 52 VAL 5 40 57 27 47.4 0.5 .
1 53 ALA 3 19 27 14 51.9 0.7 .
1 54 ASN 6 13 15 10 66.7 1.3 >sigma
1 55 MET 6 20 36 15 41.7 0.2 .
1 56 VAL 5 6 36 5 13.9 -1.0 >sigma
1 57 VAL 5 11 24 9 37.5 0.0 .
1 58 ASN 6 1 14 1 7.1 -1.3 >sigma
1 59 ALA 3 14 22 10 45.5 0.4 .
1 60 ALA 3 13 22 11 50.0 0.6 .
1 61 ARG 7 9 13 7 53.8 0.7 .
1 62 TYR 6 4 9 3 33.3 -0.2 .
1 63 GLY 3 5 9 1 11.1 -1.1 >sigma
1 64 ASN 6 2 6 2 33.3 -0.2 .
1 65 GLY 3 4 7 4 57.1 0.9 .
1 66 TRP 10 21 50 14 28.0 -0.4 .
1 67 ILE 6 29 52 17 32.7 -0.2 .
1 68 LYS 7 13 57 9 15.8 -0.9 .
1 69 VAL 5 26 53 14 26.4 -0.5 .
1 70 SER 4 18 21 10 47.6 0.5 .
1 71 SER 4 15 35 9 25.7 -0.5 .
1 72 GLY 3 16 21 6 28.6 -0.4 .
1 73 THR 4 39 35 28 80.0 1.9 >sigma
1 74 GLU 5 17 18 9 50.0 0.6 .
1 75 PRO 5 6 7 2 28.6 -0.4 .
1 76 ASN 6 14 8 4 50.0 0.6 .
1 77 ARG 7 20 19 9 47.4 0.5 .
1 78 ALA 3 43 29 23 79.3 1.9 >sigma
1 79 TRP 10 39 54 23 42.6 0.2 .
1 80 PHE 7 61 60 42 70.0 1.5 >sigma
1 81 GLN 7 14 29 8 27.6 -0.4 .
1 82 VAL 5 21 42 13 31.0 -0.3 .
1 83 GLU 5 12 33 7 21.2 -0.7 .
1 84 ASP 4 16 20 10 50.0 0.6 .
1 85 ASP 4 9 17 5 29.4 -0.3 .
1 86 GLY 3 3 5 0 0.0 -1.6 >sigma
1 87 PRO 5 0 7 0 0.0 -1.6 >sigma
1 88 GLY 3 2 12 1 8.3 -1.3 >sigma
1 89 ILE 6 17 33 13 39.4 0.1 .
1 90 ALA 3 13 20 10 50.0 0.6 .
1 91 PRO 5 5 13 4 30.8 -0.3 .
1 92 GLU 5 8 14 6 42.9 0.3 .
1 93 GLN 7 17 27 12 44.4 0.3 .
1 94 ARG 7 16 20 12 60.0 1.0 >sigma
1 95 LYS 7 4 10 2 20.0 -0.8 .
1 96 HIS 6 8 12 4 33.3 -0.2 .
1 97 LEU 7 9 15 6 40.0 0.1 .
1 98 PHE 7 19 15 10 66.7 1.3 >sigma
1 99 GLN 7 10 9 6 66.7 1.3 >sigma
1 100 PRO 5 5 9 5 55.6 0.8 .
1 101 PHE 7 9 7 6 85.7 2.1 >sigma
1 102 VAL 5 11 9 8 88.9 2.3 >sigma
1 103 ARG 7 4 9 4 44.4 0.3 .
1 104 GLY 3 0 7 0 0.0 -1.6 >sigma
1 105 ASP 4 0 6 0 0.0 -1.6 >sigma
1 106 SER 4 0 7 0 0.0 -1.6 >sigma
1 107 ALA 3 1 7 1 14.3 -1.0 >sigma
1 108 ARG 7 1 8 1 12.5 -1.1 >sigma
1 109 THR 4 0 9 0 0.0 -1.6 >sigma
1 110 ILE 6 1 11 1 9.1 -1.2 >sigma
1 111 SER 4 1 11 1 9.1 -1.2 >sigma
1 112 GLY 3 0 7 0 0.0 -1.6 >sigma
1 113 THR 4 0 7 0 0.0 -1.6 >sigma
1 114 GLY 3 0 7 0 0.0 -1.6 >sigma
1 115 LEU 7 0 8 0 0.0 -1.6 >sigma
1 116 GLY 3 0 8 0 0.0 -1.6 >sigma
1 117 LEU 7 0 6 0 0.0 -1.6 >sigma
1 118 ALA 3 0 5 0 0.0 -1.6 >sigma
1 119 ILE 6 1 9 0 0.0 -1.6 >sigma
1 120 VAL 5 13 37 10 27.0 -0.4 .
1 121 GLN 7 7 16 6 37.5 0.0 .
1 122 ARG 7 12 15 7 46.7 0.4 .
1 123 ILE 6 29 56 24 42.9 0.3 .
1 124 VAL 5 29 52 23 44.2 0.3 .
1 125 ASP 4 13 17 10 58.8 1.0 .
1 126 ASN 6 16 15 9 60.0 1.0 >sigma
1 127 HIS 6 33 39 22 56.4 0.9 .
1 128 ASN 6 15 10 7 70.0 1.5 >sigma
1 129 GLY 3 14 20 7 35.0 -0.1 .
1 130 MET 6 21 27 10 37.0 -0.0 .
1 131 LEU 7 26 37 17 45.9 0.4 .
1 132 GLU 5 11 17 7 41.2 0.2 .
1 133 LEU 7 13 25 9 36.0 -0.0 .
1 134 GLY 3 8 7 5 71.4 1.5 >sigma
1 135 THR 4 10 13 8 61.5 1.1 >sigma
1 136 SER 4 8 11 6 54.5 0.8 .
1 137 GLU 5 10 9 7 77.8 1.8 >sigma
1 138 ARG 7 12 12 8 66.7 1.3 >sigma
1 139 GLY 3 13 10 7 70.0 1.5 >sigma
1 140 GLY 3 9 10 6 60.0 1.0 >sigma
1 141 LEU 7 13 24 6 25.0 -0.5 .
1 142 SER 4 10 17 7 41.2 0.2 .
1 143 ILE 6 13 36 8 22.2 -0.7 .
1 144 ARG 7 6 25 4 16.0 -0.9 .
1 145 ALA 3 29 26 16 61.5 1.1 >sigma
1 146 TRP 10 36 53 20 37.7 0.0 .
1 147 LEU 7 44 68 26 38.2 0.1 .
1 148 PRO 5 11 21 9 42.9 0.3 .
1 149 VAL 5 19 34 11 32.4 -0.2 .
1 150 PRO 5 9 18 5 27.8 -0.4 .
1 151 VAL 5 6 11 2 18.2 -0.8 .
1 152 THR 4 1 12 1 8.3 -1.3 >sigma
1 153 ARG 7 0 9 0 0.0 -1.6 >sigma
1 154 ALA 3 0 8 0 0.0 -1.6 >sigma
1 155 GLN 7 0 8 0 0.0 -1.6 >sigma
1 156 GLY 3 0 10 0 0.0 -1.6 >sigma
1 157 THR 4 0 9 0 0.0 -1.6 >sigma
1 158 THR 4 0 8 0 0.0 -1.6 >sigma
1 159 LYS 7 0 9 0 0.0 -1.6 >sigma
1 160 GLU 5 0 10 0 0.0 -1.6 >sigma
1 161 GLY 3 0 5 0 0.0 -1.6 >sigma
stop_
save_
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