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 |
|
|
653791 |
7d2o   |
cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_7d2o
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 19
_NOE_completeness_stats.Residue_count 174
_NOE_completeness_stats.Total_atom_count 2552
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 904
_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 51.4
_NOE_completeness_stats.Constraint_unexpanded_count 3035
_NOE_completeness_stats.Constraint_count 3035
_NOE_completeness_stats.Constraint_exp_unfiltered_count 1896
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 142
_NOE_completeness_stats.Constraint_intraresidue_count 434
_NOE_completeness_stats.Constraint_surplus_count 81
_NOE_completeness_stats.Constraint_observed_count 2378
_NOE_completeness_stats.Constraint_expected_count 1840
_NOE_completeness_stats.Constraint_matched_count 945
_NOE_completeness_stats.Constraint_unmatched_count 1433
_NOE_completeness_stats.Constraint_exp_nonobs_count 895
_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 713 797 376 47.2 -0.7 .
medium-range 825 511 302 59.1 1.0 .
long-range 840 532 267 50.2 -0.3 .
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 14 11 0 3 4 4 0 0 0 0 . 0 78.6 78.6
shell 2.00 2.50 146 109 1 22 50 21 12 2 0 1 . 0 74.7 75.0
shell 2.50 3.00 361 248 2 21 82 93 30 16 2 2 . 0 68.7 70.6
shell 3.00 3.50 486 238 1 10 59 83 50 27 5 2 . 1 49.0 60.2
shell 3.50 4.00 833 339 1 5 40 99 113 66 11 4 . 0 40.7 51.4
shell 4.00 4.50 1217 393 0 0 18 68 140 126 34 7 . 0 32.3 43.8
shell 4.50 5.00 1792 397 0 1 4 22 88 186 89 7 . 0 22.2 35.8
shell 5.00 5.50 2199 277 1 0 3 9 46 78 109 31 . 0 12.6 28.5
shell 5.50 6.00 2461 143 0 0 2 7 16 24 63 31 . 0 5.8 22.7
shell 6.00 6.50 2678 85 0 0 1 1 6 18 36 23 . 0 3.2 18.4
shell 6.50 7.00 3044 40 0 0 0 1 3 8 17 11 . 0 1.3 15.0
shell 7.00 7.50 3328 33 0 0 3 1 5 6 11 7 . 0 1.0 12.5
shell 7.50 8.00 3494 22 0 0 2 0 2 5 8 5 . 0 0.6 10.6
shell 8.00 8.50 3793 12 0 0 1 1 1 0 4 5 . 0 0.3 9.1
shell 8.50 9.00 4136 9 0 0 1 1 3 0 3 1 . 0 0.2 7.9
sums . . 29982 2356 6 62 270 411 515 562 392 137 . 1 . .
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 3 LYS 7 0 5 0 0.0 -1.6 >sigma
1 4 PRO 5 0 9 0 0.0 -1.6 >sigma
1 5 THR 4 0 8 0 0.0 -1.6 >sigma
1 6 GLU 5 0 9 0 0.0 -1.6 >sigma
1 7 ASN 6 0 9 0 0.0 -1.6 >sigma
1 8 ASN 6 0 8 0 0.0 -1.6 >sigma
1 9 GLU 5 0 11 0 0.0 -1.6 >sigma
1 10 ASP 4 13 8 3 37.5 -0.2 .
1 11 PHE 7 80 52 35 67.3 0.9 .
1 12 ASN 6 37 27 9 33.3 -0.4 .
1 13 ILE 6 96 82 55 67.1 0.9 .
1 14 VAL 5 48 45 18 40.0 -0.1 .
1 15 ALA 3 51 32 20 62.5 0.7 .
1 16 VAL 5 69 50 31 62.0 0.7 .
1 17 ALA 3 48 33 25 75.8 1.2 >sigma
1 18 SER 4 30 14 9 64.3 0.8 .
1 19 ASN 6 25 20 8 40.0 -0.1 .
1 20 PHE 7 67 36 23 63.9 0.8 .
1 21 ALA 3 23 12 8 66.7 0.9 .
1 22 THR 4 24 9 6 66.7 0.9 .
1 23 THR 4 28 21 16 76.2 1.2 >sigma
1 24 ASP 4 14 10 6 60.0 0.6 .
1 25 LEU 7 35 24 12 50.0 0.3 .
1 26 ASP 4 26 20 13 65.0 0.8 .
1 27 ALA 3 21 14 8 57.1 0.5 .
1 28 ASP 4 15 13 5 38.5 -0.2 .
1 29 ARG 7 31 26 13 50.0 0.3 .
1 30 GLY 3 14 10 6 60.0 0.6 .
1 31 LYS 7 14 8 5 62.5 0.7 .
1 32 LEU 7 44 20 8 40.0 -0.1 .
1 33 PRO 5 51 21 9 42.9 -0.0 .
1 34 GLY 3 10 5 4 80.0 1.4 >sigma
1 35 LYS 7 11 8 3 37.5 -0.2 .
1 36 LYS 7 22 16 6 37.5 -0.2 .
1 37 LEU 7 45 49 17 34.7 -0.3 .
1 38 PRO 5 33 31 13 41.9 -0.1 .
1 39 LEU 7 29 22 12 54.5 0.4 .
1 40 GLU 5 39 34 19 55.9 0.5 .
1 41 VAL 5 69 57 24 42.1 -0.0 .
1 42 LEU 7 58 34 16 47.1 0.1 .
1 43 LYS 7 26 24 12 50.0 0.3 .
1 44 GLU 5 29 33 12 36.4 -0.3 .
1 45 MET 6 83 50 32 64.0 0.8 .
1 46 GLU 5 66 37 24 64.9 0.8 .
1 47 ALA 3 35 21 13 61.9 0.7 .
1 48 ASN 6 43 30 17 56.7 0.5 .
1 49 ALA 3 43 24 15 62.5 0.7 .
1 50 ARG 7 38 20 11 55.0 0.4 .
1 51 LYS 7 27 17 9 52.9 0.4 .
1 52 ALA 3 30 17 12 70.6 1.0 >sigma
1 53 GLY 3 13 9 6 66.7 0.9 .
1 54 CYS 4 17 18 8 44.4 0.0 .
1 55 THR 4 21 11 10 90.9 1.8 >sigma
1 56 ARG 7 37 24 14 58.3 0.6 .
1 57 GLY 3 20 16 10 62.5 0.7 .
1 58 CYS 4 26 18 8 44.4 0.0 .
1 59 LEU 7 72 51 31 60.8 0.7 .
1 60 ILE 6 71 41 27 65.9 0.9 .
1 61 CYS 4 24 20 10 50.0 0.3 .
1 62 LEU 7 56 46 21 45.7 0.1 .
1 63 SER 4 36 27 15 55.6 0.5 .
1 64 HIS 6 26 18 13 72.2 1.1 >sigma
1 65 ILE 6 68 37 26 70.3 1.0 >sigma
1 66 LYS 7 35 19 10 52.6 0.4 .
1 67 CYS 4 18 18 8 44.4 0.0 .
1 68 THR 4 42 34 18 52.9 0.4 .
1 69 PRO 5 23 14 7 50.0 0.3 .
1 70 LYS 7 28 16 8 50.0 0.3 .
1 71 MET 6 67 59 31 52.5 0.4 .
1 72 LYS 7 39 19 12 63.2 0.8 .
1 73 LYS 7 34 27 20 74.1 1.2 >sigma
1 74 PHE 7 48 38 25 65.8 0.9 .
1 75 ILE 6 56 53 23 43.4 0.0 .
1 76 PRO 5 12 11 4 36.4 -0.3 .
1 77 GLY 3 10 8 2 25.0 -0.7 .
1 78 ARG 7 30 27 8 29.6 -0.5 .
1 79 CYS 4 9 14 3 21.4 -0.8 .
1 80 HIS 6 10 6 2 33.3 -0.4 .
1 81 THR 4 35 18 11 61.1 0.7 .
1 82 TYR 6 77 43 31 72.1 1.1 >sigma
1 83 GLU 5 38 20 11 55.0 0.4 .
1 84 GLY 3 0 6 0 0.0 -1.6 >sigma
1 85 ASP 4 0 6 0 0.0 -1.6 >sigma
1 86 LYS 7 0 9 0 0.0 -1.6 >sigma
1 87 GLU 5 0 10 0 0.0 -1.6 >sigma
1 88 SER 4 0 9 0 0.0 -1.6 >sigma
1 89 ALA 3 0 7 0 0.0 -1.6 >sigma
1 90 GLN 7 0 8 0 0.0 -1.6 >sigma
1 91 GLY 3 0 8 0 0.0 -1.6 >sigma
1 92 GLY 3 0 6 0 0.0 -1.6 >sigma
1 93 ILE 6 0 7 0 0.0 -1.6 >sigma
1 94 GLY 3 0 7 0 0.0 -1.6 >sigma
1 95 GLU 5 11 8 4 50.0 0.3 .
1 96 ALA 3 16 9 7 77.8 1.3 >sigma
1 97 ILE 6 26 8 6 75.0 1.2 >sigma
1 98 VAL 5 38 33 18 54.5 0.4 .
1 99 ASP 4 32 12 9 75.0 1.2 >sigma
1 100 ILE 6 83 56 36 64.3 0.8 .
1 101 PRO 5 20 13 10 76.9 1.3 >sigma
1 102 ALA 3 26 19 12 63.2 0.8 .
1 103 ILE 6 75 58 36 62.1 0.7 .
1 104 PRO 5 18 11 7 63.6 0.8 .
1 105 ARG 7 19 25 11 44.0 0.0 .
1 106 PHE 7 77 77 46 59.7 0.6 .
1 107 LYS 7 44 27 15 55.6 0.5 .
1 108 ASP 4 21 21 10 47.6 0.2 .
1 109 LEU 7 42 38 18 47.4 0.2 .
1 110 GLU 5 22 23 11 47.8 0.2 .
1 111 PRO 5 40 42 24 57.1 0.5 .
1 112 MET 6 43 33 22 66.7 0.9 .
1 113 GLU 5 35 28 15 53.6 0.4 .
1 114 GLN 7 62 41 22 53.7 0.4 .
1 115 PHE 7 83 50 35 70.0 1.0 >sigma
1 116 ILE 6 60 35 28 80.0 1.4 >sigma
1 117 ALA 3 37 27 16 59.3 0.6 .
1 118 GLN 7 75 50 31 62.0 0.7 .
1 119 VAL 5 60 36 23 63.9 0.8 .
1 120 ASP 4 25 16 11 68.8 1.0 .
1 121 LEU 7 45 30 17 56.7 0.5 .
1 122 CYS 4 25 14 8 57.1 0.5 .
1 123 VAL 5 25 9 8 88.9 1.7 >sigma
1 124 ASP 4 21 12 7 58.3 0.6 .
1 125 CYS 4 21 17 10 58.8 0.6 .
1 126 THR 4 27 15 13 86.7 1.6 >sigma
1 127 THR 4 29 12 10 83.3 1.5 >sigma
1 128 GLY 3 18 15 6 40.0 -0.1 .
1 129 CYS 4 23 21 8 38.1 -0.2 .
1 130 LEU 7 46 29 17 58.6 0.6 .
1 131 LYS 7 23 21 10 47.6 0.2 .
1 132 GLY 3 17 20 11 55.0 0.4 .
1 133 LEU 7 63 46 31 67.4 0.9 .
1 134 ALA 3 27 15 9 60.0 0.6 .
1 135 ASN 6 24 18 11 61.1 0.7 .
1 136 VAL 5 50 30 14 46.7 0.1 .
1 137 GLN 7 4 10 2 20.0 -0.9 .
1 138 CYS 4 9 11 0 0.0 -1.6 >sigma
1 139 SER 4 23 25 13 52.0 0.3 .
1 140 ASP 4 19 11 7 63.6 0.8 .
1 141 LEU 7 48 43 20 46.5 0.1 .
1 142 LEU 7 58 57 25 43.9 0.0 .
1 143 LYS 7 28 29 8 27.6 -0.6 .
1 144 LYS 7 29 25 18 72.0 1.1 >sigma
1 145 TRP 10 64 47 26 55.3 0.5 .
1 146 LEU 7 60 31 14 45.2 0.1 .
1 147 PRO 5 16 11 4 36.4 -0.3 .
1 148 GLN 7 9 10 1 10.0 -1.3 >sigma
1 149 ARG 7 17 10 1 10.0 -1.3 >sigma
1 150 CYS 4 18 20 6 30.0 -0.5 .
1 151 ALA 3 19 14 8 57.1 0.5 .
1 152 THR 4 13 8 6 75.0 1.2 >sigma
1 153 PHE 7 10 8 3 37.5 -0.2 .
1 154 ALA 3 0 8 0 0.0 -1.6 >sigma
1 155 SER 4 0 8 0 0.0 -1.6 >sigma
1 156 LYS 7 0 9 0 0.0 -1.6 >sigma
1 157 ILE 6 0 10 0 0.0 -1.6 >sigma
1 158 GLN 7 0 10 0 0.0 -1.6 >sigma
1 159 GLY 3 0 8 0 0.0 -1.6 >sigma
1 160 GLN 7 0 8 0 0.0 -1.6 >sigma
1 161 VAL 5 0 9 0 0.0 -1.6 >sigma
1 162 ASP 4 0 7 0 0.0 -1.6 >sigma
1 163 LYS 7 0 7 0 0.0 -1.6 >sigma
1 164 ILE 6 0 9 0 0.0 -1.6 >sigma
1 165 LYS 7 0 10 0 0.0 -1.6 >sigma
1 166 GLY 3 0 8 0 0.0 -1.6 >sigma
1 167 ALA 3 0 6 0 0.0 -1.6 >sigma
1 168 GLY 3 0 6 0 0.0 -1.6 >sigma
1 169 GLY 3 0 6 0 0.0 -1.6 >sigma
1 170 ASP 4 0 3 0 0.0 -1.6 >sigma
stop_
save_
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