NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
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590140 |
2mxx   |
25435 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2mxx
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 20
_NOE_completeness_stats.Residue_count 179
_NOE_completeness_stats.Total_atom_count 2622
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 907
_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 48.6
_NOE_completeness_stats.Constraint_unexpanded_count 1619
_NOE_completeness_stats.Constraint_count 1619
_NOE_completeness_stats.Constraint_exp_unfiltered_count 1407
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 0
_NOE_completeness_stats.Constraint_intraresidue_count 303
_NOE_completeness_stats.Constraint_surplus_count 23
_NOE_completeness_stats.Constraint_observed_count 1293
_NOE_completeness_stats.Constraint_expected_count 1392
_NOE_completeness_stats.Constraint_matched_count 676
_NOE_completeness_stats.Constraint_unmatched_count 617
_NOE_completeness_stats.Constraint_exp_nonobs_count 716
_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 609 733 359 49.0 0.8 .
medium-range 501 438 212 48.4 0.1 .
long-range 183 221 105 47.5 -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 0 0 0 0 0 0 0 0 0 0 . 0 . .
shell 2.00 2.50 97 80 0 10 22 26 13 8 1 0 . 0 82.5 82.5
shell 2.50 3.00 304 216 0 13 44 78 47 21 10 3 . 0 71.1 73.8
shell 3.00 3.50 332 155 0 0 12 34 43 39 18 9 . 0 46.7 61.5
shell 3.50 4.00 659 225 0 0 1 22 63 72 45 22 . 0 34.1 48.6
shell 4.00 4.50 972 272 0 0 0 1 41 105 70 55 . 0 28.0 40.1
shell 4.50 5.00 1498 206 0 0 0 2 7 52 86 59 . 0 13.8 29.9
shell 5.00 5.50 1787 124 0 0 0 0 1 5 45 73 . 0 6.9 22.6
shell 5.50 6.00 1906 14 0 0 0 0 0 0 3 11 . 0 0.7 17.1
shell 6.00 6.50 2036 1 0 0 0 0 0 0 0 1 . 0 0.0 13.5
shell 6.50 7.00 2230 0 0 0 0 0 0 0 0 0 . 0 0.0 10.9
shell 7.00 7.50 2204 0 0 0 0 0 0 0 0 0 . 0 0.0 9.2
shell 7.50 8.00 2425 0 0 0 0 0 0 0 0 0 . 0 0.0 7.9
shell 8.00 8.50 2660 0 0 0 0 0 0 0 0 0 . 0 0.0 6.8
shell 8.50 9.00 2604 0 0 0 0 0 0 0 0 0 . 0 0.0 6.0
sums . . 21714 1293 0 23 79 163 215 302 278 233 . 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 3 0 0.0 -2.3 >sigma
1 2 ALA 3 0 6 0 0.0 -2.3 >sigma
1 3 ASP 4 0 6 0 0.0 -2.3 >sigma
1 4 GLU 5 2 8 1 12.5 -1.7 >sigma
1 5 ALA 3 4 8 4 50.0 0.2 .
1 6 THR 4 7 5 5 100.0 2.7 >sigma
1 7 ASP 4 7 5 4 80.0 1.7 >sigma
1 8 ALA 3 3 7 2 28.6 -0.8 .
1 9 ALA 3 3 10 1 10.0 -1.8 >sigma
1 10 ARG 7 5 7 2 28.6 -0.8 .
1 11 ASN 6 4 6 2 33.3 -0.6 .
1 12 ASN 6 2 7 2 28.6 -0.8 .
1 13 ASP 4 7 8 4 50.0 0.2 .
1 14 GLY 3 10 7 5 71.4 1.3 >sigma
1 15 ALA 3 23 20 12 60.0 0.7 .
1 16 TYR 6 13 10 6 60.0 0.7 .
1 17 TYR 6 13 11 5 45.5 -0.0 .
1 18 LEU 7 29 30 11 36.7 -0.4 .
1 19 GLN 7 22 14 9 64.3 0.9 .
1 20 THR 4 24 18 10 55.6 0.5 .
1 21 GLN 7 13 8 5 62.5 0.9 .
1 22 PHE 7 19 23 11 47.8 0.1 .
1 23 THR 4 10 9 7 77.8 1.6 >sigma
1 24 ASN 6 18 16 6 37.5 -0.4 .
1 25 ALA 3 19 12 8 66.7 1.1 >sigma
1 26 ASP 4 9 13 4 30.8 -0.7 .
1 27 LYS 7 17 20 5 25.0 -1.0 >sigma
1 28 VAL 5 33 33 15 45.5 -0.0 .
1 29 ASN 6 27 23 13 56.5 0.6 .
1 30 GLU 5 15 17 6 35.3 -0.5 .
1 31 TYR 6 26 30 11 36.7 -0.4 .
1 32 LEU 7 40 44 21 47.7 0.1 .
1 33 ALA 3 18 16 10 62.5 0.9 .
1 34 GLN 7 14 15 10 66.7 1.1 >sigma
1 35 HIS 6 21 19 10 52.6 0.4 .
1 36 ASP 4 19 14 9 64.3 0.9 .
1 37 GLY 3 13 11 5 45.5 -0.0 .
1 38 GLU 5 18 20 9 45.0 -0.0 .
1 39 ILE 6 51 58 30 51.7 0.3 .
1 40 ARG 7 15 22 9 40.9 -0.2 .
1 41 ALA 3 11 18 4 22.2 -1.2 >sigma
1 42 GLU 5 22 26 13 50.0 0.2 .
1 43 ALA 3 36 32 22 68.8 1.2 >sigma
1 44 ALA 3 19 20 11 55.0 0.5 .
1 45 ALA 3 13 13 8 61.5 0.8 .
1 46 ASP 4 25 21 11 52.4 0.3 .
1 47 PRO 5 14 13 8 61.5 0.8 .
1 48 ALA 3 18 18 9 50.0 0.2 .
1 49 VAL 5 52 46 35 76.1 1.5 >sigma
1 50 VAL 5 28 27 15 55.6 0.5 .
1 51 ALA 3 11 17 5 29.4 -0.8 .
1 52 ALA 3 17 23 10 43.5 -0.1 .
1 53 LYS 7 33 34 18 52.9 0.4 .
1 54 ALA 3 10 18 6 33.3 -0.6 .
1 55 ALA 3 17 19 7 36.8 -0.4 .
1 56 LEU 7 52 49 22 44.9 -0.0 .
1 57 ASP 4 22 16 10 62.5 0.9 .
1 58 ALA 3 20 13 9 69.2 1.2 >sigma
1 59 VAL 5 42 29 18 62.1 0.8 .
1 60 GLU 5 26 16 9 56.3 0.5 .
1 61 GLY 3 17 10 7 70.0 1.2 >sigma
1 62 GLY 3 11 15 6 40.0 -0.3 .
1 63 SER 4 24 17 9 52.9 0.4 .
1 64 HIS 6 2 8 2 25.0 -1.0 >sigma
1 65 ASN 6 16 20 8 40.0 -0.3 .
1 66 TYR 6 48 46 24 52.2 0.3 .
1 67 GLY 3 13 13 7 53.8 0.4 .
1 68 GLU 5 11 14 5 35.7 -0.5 .
1 69 VAL 5 31 40 18 45.0 -0.0 .
1 70 LYS 7 30 36 19 52.8 0.4 .
1 71 ALA 3 12 19 7 36.8 -0.4 .
1 72 ALA 3 12 17 6 35.3 -0.5 .
1 73 TYR 6 45 46 30 65.2 1.0 .
1 74 GLU 5 30 25 17 68.0 1.1 >sigma
1 75 ALA 3 17 17 7 41.2 -0.2 .
1 76 ALA 3 25 28 15 53.6 0.4 .
1 77 PHE 7 33 29 22 75.9 1.5 >sigma
1 78 ASN 6 28 24 15 62.5 0.9 .
1 79 ASN 6 23 23 14 60.9 0.8 .
1 80 ALA 3 28 27 17 63.0 0.9 .
1 81 PHE 7 30 40 21 52.5 0.4 .
1 82 ASN 6 28 32 19 59.4 0.7 .
1 83 ALA 3 19 18 8 44.4 -0.1 .
1 84 VAL 5 37 42 23 54.8 0.5 .
1 85 ARG 7 38 47 24 51.1 0.3 .
1 86 ASN 6 27 24 12 50.0 0.2 .
1 87 LYS 7 19 20 11 55.0 0.5 .
1 88 TYR 6 18 27 12 44.4 -0.1 .
1 89 VAL 5 39 42 23 54.8 0.5 .
1 90 GLN 7 18 20 11 55.0 0.5 .
1 91 ARG 7 15 16 9 56.3 0.5 .
1 92 PHE 7 25 31 14 45.2 -0.0 .
1 93 GLN 7 35 26 18 69.2 1.2 >sigma
1 94 ALA 3 19 13 8 61.5 0.8 .
1 95 THR 4 25 16 11 68.8 1.2 >sigma
1 96 TYR 6 19 18 11 61.1 0.8 .
1 97 ASN 6 20 16 11 68.8 1.2 >sigma
1 98 ASN 6 11 10 5 50.0 0.2 .
1 99 ALA 3 5 7 3 42.9 -0.1 .
1 100 THR 4 10 8 5 62.5 0.9 .
1 101 GLU 5 5 9 2 22.2 -1.2 >sigma
1 102 GLN 7 7 13 4 30.8 -0.7 .
1 103 GLU 5 4 7 2 28.6 -0.8 .
1 104 GLY 3 5 8 4 50.0 0.2 .
1 105 LYS 7 20 34 10 29.4 -0.8 .
1 106 THR 4 7 9 3 33.3 -0.6 .
1 107 TYR 6 19 15 8 53.3 0.4 .
1 108 ILE 6 28 31 12 38.7 -0.3 .
1 109 GLN 7 11 8 5 62.5 0.9 .
1 110 GLY 3 7 7 4 57.1 0.6 .
1 111 GLU 5 9 9 6 66.7 1.1 >sigma
1 112 THR 4 25 26 10 38.5 -0.4 .
1 113 PRO 5 15 14 6 42.9 -0.1 .
1 114 GLU 5 12 16 5 31.3 -0.7 .
1 115 GLN 7 26 32 10 31.3 -0.7 .
1 116 ALA 3 14 15 5 33.3 -0.6 .
1 117 ASN 6 13 15 6 40.0 -0.3 .
1 118 ALA 3 10 20 8 40.0 -0.3 .
1 119 ARG 7 10 14 5 35.7 -0.5 .
1 120 TYR 6 17 13 8 61.5 0.8 .
1 121 LEU 7 17 19 11 57.9 0.6 .
1 122 LYS 7 4 5 2 40.0 -0.3 .
1 123 ARG 7 5 12 2 16.7 -1.4 >sigma
1 124 VAL 5 10 9 3 33.3 -0.6 .
1 125 GLY 3 8 6 3 50.0 0.2 .
1 126 ALA 3 2 5 1 20.0 -1.3 >sigma
1 127 ALA 3 4 6 2 33.3 -0.6 .
1 128 ASN 6 2 7 2 28.6 -0.8 .
1 129 ASN 6 2 7 1 14.3 -1.6 >sigma
1 130 GLN 7 9 7 3 42.9 -0.1 .
1 131 ASN 6 10 8 5 62.5 0.9 .
1 132 PRO 5 5 7 4 57.1 0.6 .
1 133 ALA 3 3 6 3 50.0 0.2 .
1 134 ALA 3 6 6 4 66.7 1.1 >sigma
1 135 GLU 5 7 6 4 66.7 1.1 >sigma
1 136 ASP 4 11 9 5 55.6 0.5 .
1 137 LYS 7 5 7 3 42.9 -0.1 .
1 138 GLY 3 11 8 6 75.0 1.5 >sigma
1 139 ALA 3 16 9 7 77.8 1.6 >sigma
1 140 THR 4 4 6 2 33.3 -0.6 .
1 141 THR 4 10 11 5 45.5 -0.0 .
1 142 PRO 5 19 13 10 76.9 1.6 >sigma
1 143 ALA 3 11 11 8 72.7 1.4 >sigma
1 144 SER 4 12 7 5 71.4 1.3 >sigma
1 145 LYS 7 7 5 3 60.0 0.7 .
1 146 GLU 5 8 7 2 28.6 -0.8 .
1 147 GLU 5 2 10 1 10.0 -1.8 >sigma
1 148 ALA 3 3 8 2 25.0 -1.0 >sigma
1 149 LYS 7 4 9 4 44.4 -0.1 .
1 150 LYS 7 7 9 4 44.4 -0.1 .
1 151 SER 4 5 7 3 42.9 -0.1 .
1 152 GLU 5 4 7 2 28.6 -0.8 .
1 153 ALA 3 2 6 1 16.7 -1.4 >sigma
1 154 ALA 3 2 4 2 50.0 0.2 .
1 155 ALA 3 2 4 2 50.0 0.2 .
1 156 LYS 7 5 4 2 50.0 0.2 .
1 157 ASN 6 5 6 1 16.7 -1.4 >sigma
1 158 ALA 3 2 6 1 16.7 -1.4 >sigma
1 159 GLY 3 1 4 1 25.0 -1.0 >sigma
1 160 LYS 7 0 6 0 0.0 -2.3 >sigma
1 161 ALA 3 0 7 0 0.0 -2.3 >sigma
1 162 ALA 3 4 6 2 33.3 -0.6 .
1 163 GLY 3 6 5 3 60.0 0.7 .
1 164 LYS 7 4 6 3 50.0 0.2 .
1 165 ALA 3 4 7 3 42.9 -0.1 .
1 166 LEU 7 11 11 5 45.5 -0.0 .
1 167 PRO 5 10 11 5 45.5 -0.0 .
1 168 LYS 7 2 7 2 28.6 -0.8 .
1 169 THR 4 4 7 3 42.9 -0.1 .
1 170 SER 4 9 6 4 66.7 1.1 >sigma
1 171 ALA 3 8 5 4 80.0 1.7 >sigma
1 172 VAL 5 11 8 7 87.5 2.1 >sigma
1 173 LYS 7 3 9 3 33.3 -0.6 .
1 174 HIS 6 0 8 0 0.0 -2.3 >sigma
1 175 HIS 6 0 7 0 0.0 -2.3 >sigma
1 176 HIS 6 0 8 0 0.0 -2.3 >sigma
1 177 HIS 6 0 7 0 0.0 -2.3 >sigma
1 178 HIS 6 0 7 0 0.0 -2.3 >sigma
1 179 HIS 6 0 4 0 0.0 -2.3 >sigma
stop_
save_
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