NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
|
|
470439 |
1ak7   |
cing | recoord | 4-filtered-FRED | Wattos | check | completeness | distance |
data_1ak7
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 20
_NOE_completeness_stats.Residue_count 174
_NOE_completeness_stats.Total_atom_count 2615
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 908
_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 35.8
_NOE_completeness_stats.Constraint_unexpanded_count 1938
_NOE_completeness_stats.Constraint_count 2835
_NOE_completeness_stats.Constraint_exp_unfiltered_count 3487
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 4
_NOE_completeness_stats.Constraint_intraresidue_count 610
_NOE_completeness_stats.Constraint_surplus_count 188
_NOE_completeness_stats.Constraint_observed_count 2033
_NOE_completeness_stats.Constraint_expected_count 3333
_NOE_completeness_stats.Constraint_matched_count 1193
_NOE_completeness_stats.Constraint_unmatched_count 840
_NOE_completeness_stats.Constraint_exp_nonobs_count 2140
_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 578 878 462 52.6 1.0 .
medium-range 446 847 289 34.1 -0.3 .
long-range 1009 1608 442 27.5 -0.7 .
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 2.00 141 87 0 0 14 30 28 13 0 1 . 1 61.7 61.7
shell 2.00 2.50 324 183 0 1 44 46 54 18 13 5 . 2 56.5 58.1
shell 2.50 3.00 564 245 0 1 31 86 71 29 19 4 . 4 43.4 50.0
shell 3.00 3.50 890 321 0 1 29 110 95 50 18 10 . 8 36.1 43.6
shell 3.50 4.00 1414 357 0 0 4 78 121 88 33 18 . 15 25.2 35.8
shell 4.00 4.50 2076 216 0 0 0 18 66 66 26 19 . 21 10.4 26.0
shell 4.50 5.00 2617 104 0 0 0 0 7 25 22 23 . 27 4.0 18.9
shell 5.00 5.50 3215 62 0 0 0 1 2 6 13 15 . 25 1.9 14.0
shell 5.50 6.00 3748 38 0 0 0 0 0 3 11 9 . 15 1.0 10.8
shell 6.00 6.50 4010 24 0 0 0 0 0 1 3 9 . 11 0.6 8.6
shell 6.50 7.00 4565 10 0 0 0 0 1 2 2 1 . 4 0.2 7.0
shell 7.00 7.50 5023 15 0 0 0 0 2 1 4 3 . 5 0.3 5.8
shell 7.50 8.00 5459 15 0 0 0 0 2 2 4 2 . 5 0.3 4.9
shell 8.00 8.50 5982 13 0 0 0 0 1 1 6 1 . 4 0.2 4.2
shell 8.50 9.00 6427 5 0 0 0 0 1 0 2 1 . 1 0.1 3.6
sums . . 46455 1695 0 3 122 369 451 305 176 121 . 148 . .
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 10 SER 4 0 4 0 0.0 -2.9 >sigma
1 11 ALA 3 0 7 0 0.0 -2.9 >sigma
1 12 SER 4 4 25 3 12.0 -2.0 >sigma
1 13 GLY 3 1 9 1 11.1 -2.0 >sigma
1 14 VAL 5 21 50 10 20.0 -1.3 >sigma
1 15 GLN 7 20 33 16 48.5 0.9 .
1 16 VAL 5 34 55 21 38.2 0.1 .
1 17 ALA 3 20 34 16 47.1 0.8 .
1 18 ASP 4 10 17 5 29.4 -0.6 .
1 19 GLU 5 16 24 13 54.2 1.4 >sigma
1 20 VAL 5 37 75 24 32.0 -0.4 .
1 21 CYS 4 12 26 9 34.6 -0.2 .
1 22 ARG 7 17 28 11 39.3 0.2 .
1 23 ILE 6 33 76 19 25.0 -0.9 .
1 24 PHE 7 26 64 19 29.7 -0.6 .
1 25 TYR 6 29 28 9 32.1 -0.4 .
1 26 ASP 4 27 19 11 57.9 1.7 >sigma
1 27 MET 6 43 61 21 34.4 -0.2 .
1 28 LYS 7 47 31 7 22.6 -1.1 >sigma
1 29 VAL 5 19 17 6 35.3 -0.1 .
1 30 ARG 7 10 13 4 30.8 -0.5 .
1 31 LYS 7 13 14 4 28.6 -0.6 .
1 32 CYS 4 13 29 8 27.6 -0.7 .
1 33 SER 4 8 14 5 35.7 -0.1 .
1 34 THR 4 10 25 10 40.0 0.3 .
1 35 PRO 5 13 27 9 33.3 -0.3 .
1 36 GLU 5 14 20 9 45.0 0.7 .
1 37 GLU 5 20 38 11 28.9 -0.6 .
1 38 ILE 6 44 77 26 33.8 -0.2 .
1 39 LYS 7 42 48 18 37.5 0.1 .
1 40 LYS 7 31 19 9 47.4 0.9 .
1 41 ARG 7 20 43 11 25.6 -0.9 .
1 42 LYS 7 21 27 10 37.0 0.0 .
1 43 LYS 7 26 68 12 17.6 -1.5 >sigma
1 44 ALA 3 24 51 19 37.3 0.1 .
1 45 VAL 5 34 70 22 31.4 -0.4 .
1 46 ILE 6 36 81 24 29.6 -0.6 .
1 47 PHE 7 56 63 22 34.9 -0.1 .
1 48 CYS 4 25 22 10 45.5 0.7 .
1 49 LEU 7 28 58 10 17.2 -1.5 >sigma
1 50 SER 4 11 27 7 25.9 -0.9 .
1 51 ALA 3 2 8 2 25.0 -0.9 .
1 52 ASP 4 7 8 2 25.0 -0.9 .
1 53 LYS 7 19 29 8 27.6 -0.7 .
1 54 LYS 7 20 37 8 21.6 -1.2 >sigma
1 55 CYS 4 35 37 16 43.2 0.5 .
1 56 ILE 6 45 91 29 31.9 -0.4 .
1 57 ILE 6 35 58 13 22.4 -1.1 >sigma
1 58 VAL 5 24 27 13 48.1 0.9 .
1 59 GLU 5 19 17 8 47.1 0.8 .
1 60 GLU 5 23 20 9 45.0 0.7 .
1 61 GLY 3 9 9 6 66.7 2.4 >sigma
1 62 LYS 7 26 67 7 10.4 -2.1 >sigma
1 63 GLU 5 14 43 9 20.9 -1.2 >sigma
1 64 ILE 6 54 77 40 51.9 1.2 >sigma
1 65 LEU 7 31 47 20 42.6 0.5 .
1 66 VAL 5 27 54 20 37.0 0.0 .
1 67 GLY 3 23 26 11 42.3 0.5 .
1 68 ASP 4 19 33 11 33.3 -0.3 .
1 69 VAL 5 32 45 20 44.4 0.6 .
1 70 GLY 3 21 20 9 45.0 0.7 .
1 71 VAL 5 19 22 11 50.0 1.1 >sigma
1 72 THR 4 11 20 9 45.0 0.7 .
1 73 ILE 6 43 67 34 50.7 1.1 >sigma
1 74 THR 4 5 22 3 13.6 -1.8 >sigma
1 75 ASP 4 7 16 4 25.0 -0.9 .
1 76 PRO 5 19 35 8 22.9 -1.1 >sigma
1 77 PHE 7 24 75 16 21.3 -1.2 >sigma
1 78 LYS 7 30 37 13 35.1 -0.1 .
1 79 HIS 6 31 43 20 46.5 0.8 .
1 80 PHE 7 32 82 29 35.4 -0.1 .
1 81 VAL 5 30 61 24 39.3 0.2 .
1 82 GLY 3 11 16 7 43.8 0.6 .
1 83 MET 6 37 59 25 42.4 0.5 .
1 84 LEU 7 30 75 24 32.0 -0.4 .
1 85 PRO 5 16 42 9 21.4 -1.2 >sigma
1 86 GLU 5 25 34 14 41.2 0.4 .
1 87 LYS 7 22 33 11 33.3 -0.3 .
1 88 ASP 4 22 24 12 50.0 1.1 >sigma
1 89 CYS 4 14 14 8 57.1 1.6 >sigma
1 90 ARG 7 9 25 7 28.0 -0.7 .
1 91 TYR 6 43 73 29 39.7 0.3 .
1 92 ALA 3 34 38 21 55.3 1.5 >sigma
1 93 LEU 7 50 88 29 33.0 -0.3 .
1 94 TYR 6 37 51 21 41.2 0.4 .
1 95 ASP 4 18 38 8 21.1 -1.2 >sigma
1 96 ALA 3 23 32 14 43.8 0.6 .
1 97 SER 4 19 17 10 58.8 1.8 >sigma
1 98 PHE 7 31 58 21 36.2 -0.0 .
1 99 GLU 5 23 44 15 34.1 -0.2 .
1 100 THR 4 28 55 22 40.0 0.3 .
1 101 LYS 7 28 32 11 34.4 -0.2 .
1 102 GLU 5 22 28 10 35.7 -0.1 .
1 103 SER 4 22 25 11 44.0 0.6 .
1 104 ARG 7 12 26 7 26.9 -0.8 .
1 105 LYS 7 32 30 13 43.3 0.5 .
1 106 GLU 5 14 24 8 33.3 -0.3 .
1 107 GLU 5 23 31 15 48.4 0.9 .
1 108 LEU 7 30 77 14 18.2 -1.5 >sigma
1 109 MET 6 36 64 25 39.1 0.2 .
1 110 PHE 7 67 100 42 42.0 0.4 .
1 111 PHE 7 35 66 22 33.3 -0.3 .
1 112 LEU 7 49 77 28 36.4 -0.0 .
1 113 TRP 10 39 77 24 31.2 -0.4 .
1 114 ALA 3 13 21 10 47.6 0.9 .
1 115 PRO 5 29 40 15 37.5 0.1 .
1 116 GLU 5 18 12 6 50.0 1.1 >sigma
1 117 LEU 7 12 26 9 34.6 -0.2 .
1 118 ALA 3 17 32 14 43.8 0.6 .
1 119 PRO 5 11 24 8 33.3 -0.3 .
1 120 LEU 7 9 25 3 12.0 -2.0 >sigma
1 121 LYS 7 32 36 8 22.2 -1.1 >sigma
1 122 SER 4 17 34 14 41.2 0.4 .
1 123 LYS 7 14 34 7 20.6 -1.3 >sigma
1 124 MET 6 18 29 17 58.6 1.8 >sigma
1 125 ILE 6 39 65 18 27.7 -0.7 .
1 126 TYR 6 45 47 18 38.3 0.1 .
1 127 ALA 3 16 19 9 47.4 0.9 .
1 128 SER 4 8 19 4 21.1 -1.2 >sigma
1 129 SER 4 19 32 12 37.5 0.1 .
1 130 LYS 7 56 69 29 42.0 0.4 .
1 131 ASP 4 18 23 14 60.9 1.9 >sigma
1 132 ALA 3 25 29 17 58.6 1.8 >sigma
1 133 ILE 6 59 99 46 46.5 0.8 .
1 134 LYS 7 48 58 21 36.2 -0.0 .
1 135 LYS 7 25 22 9 40.9 0.3 .
1 136 LYS 7 32 46 11 23.9 -1.0 >sigma
1 137 PHE 7 34 92 28 30.4 -0.5 .
1 138 GLN 7 15 15 7 46.7 0.8 .
1 139 GLY 3 13 17 2 11.8 -2.0 >sigma
1 140 ILE 6 47 82 27 32.9 -0.3 .
1 141 LYS 7 22 51 10 19.6 -1.4 >sigma
1 142 HIS 6 40 50 29 58.0 1.7 >sigma
1 143 GLU 5 20 32 14 43.8 0.6 .
1 144 CYS 4 24 29 13 44.8 0.7 .
1 145 GLN 7 34 48 19 39.6 0.2 .
1 146 ALA 3 28 42 21 50.0 1.1 >sigma
1 147 ASN 6 17 26 13 50.0 1.1 >sigma
1 148 GLY 3 20 23 12 52.2 1.2 >sigma
1 149 PRO 5 37 36 19 52.8 1.3 >sigma
1 150 GLU 5 17 19 12 63.2 2.1 >sigma
1 151 ASP 4 14 28 12 42.9 0.5 .
1 152 LEU 7 36 80 26 32.5 -0.3 .
1 153 ASN 6 31 40 17 42.5 0.5 .
1 154 ARG 7 27 68 19 27.9 -0.7 .
1 155 ALA 3 21 31 16 51.6 1.2 >sigma
1 156 CYS 4 20 29 12 41.4 0.4 .
1 157 ILE 6 53 77 34 44.2 0.6 .
1 158 ALA 3 29 46 18 39.1 0.2 .
1 159 GLU 5 27 28 14 50.0 1.1 >sigma
1 160 LYS 7 29 63 18 28.6 -0.6 .
1 161 LEU 7 33 69 27 39.1 0.2 .
1 162 GLY 3 22 36 19 52.8 1.3 >sigma
1 163 GLY 3 13 15 9 60.0 1.9 >sigma
1 164 SER 4 5 19 3 15.8 -1.7 >sigma
1 165 LEU 7 15 28 7 25.0 -0.9 .
1 166 ILE 6 38 83 31 37.3 0.1 .
1 167 VAL 5 32 38 19 50.0 1.1 >sigma
1 168 ALA 3 29 44 23 52.3 1.3 >sigma
1 169 PHE 7 37 74 25 33.8 -0.2 .
1 170 GLU 5 14 39 9 23.1 -1.1 >sigma
1 171 GLY 3 9 18 7 38.9 0.2 .
1 172 CYS 4 11 17 9 52.9 1.3 >sigma
1 173 PRO 5 9 30 7 23.3 -1.1 >sigma
1 174 VAL 5 12 40 10 25.0 -0.9 .
stop_
save_
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