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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427456 |
2hlw   |
cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2hlw
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 15
_NOE_completeness_stats.Residue_count 170
_NOE_completeness_stats.Total_atom_count 2716
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 964
_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 41.9
_NOE_completeness_stats.Constraint_unexpanded_count 1827
_NOE_completeness_stats.Constraint_count 1827
_NOE_completeness_stats.Constraint_exp_unfiltered_count 2312
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 0
_NOE_completeness_stats.Constraint_intraresidue_count 590
_NOE_completeness_stats.Constraint_surplus_count 0
_NOE_completeness_stats.Constraint_observed_count 1237
_NOE_completeness_stats.Constraint_expected_count 2312
_NOE_completeness_stats.Constraint_matched_count 969
_NOE_completeness_stats.Constraint_unmatched_count 268
_NOE_completeness_stats.Constraint_exp_nonobs_count 1343
_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 392 743 325 43.7 1.0 .
medium-range 267 479 199 41.5 -0.3 .
long-range 578 1090 445 40.8 -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 54 42 0 0 5 9 12 2 5 2 . 7 77.8 77.8
shell 2.00 2.50 246 167 0 10 30 34 31 28 9 8 . 17 67.9 69.7
shell 2.50 3.00 415 247 0 1 12 49 65 37 33 13 . 37 59.5 63.8
shell 3.00 3.50 623 262 0 0 4 19 59 55 40 28 . 57 42.1 53.7
shell 3.50 4.00 974 251 0 0 0 8 25 51 54 27 . 86 25.8 41.9
shell 4.00 4.50 1535 175 0 0 0 1 15 25 33 18 . 83 11.4 29.7
shell 4.50 5.00 2107 81 0 0 0 0 0 8 5 12 . 56 3.8 20.6
shell 5.00 5.50 2607 12 0 0 0 0 0 0 2 1 . 9 0.5 14.4
shell 5.50 6.00 3002 0 0 0 0 0 0 0 0 0 . 0 0.0 10.7
shell 6.00 6.50 3277 0 0 0 0 0 0 0 0 0 . 0 0.0 8.3
shell 6.50 7.00 3774 0 0 0 0 0 0 0 0 0 . 0 0.0 6.6
shell 7.00 7.50 4000 0 0 0 0 0 0 0 0 0 . 0 0.0 5.5
shell 7.50 8.00 4493 0 0 0 0 0 0 0 0 0 . 0 0.0 4.6
shell 8.00 8.50 4815 0 0 0 0 0 0 0 0 0 . 0 0.0 3.9
shell 8.50 9.00 5158 0 0 0 0 0 0 0 0 0 . 0 0.0 3.3
sums . . 37081 1237 0 11 51 120 207 206 181 109 . 352 . .
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 1 25.0 -0.7 .
1 2 PRO 5 1 9 1 11.1 -1.5 >sigma
1 3 GLY 3 1 8 1 12.5 -1.4 >sigma
1 4 GLU 5 2 7 2 28.6 -0.5 .
1 5 VAL 5 2 8 2 25.0 -0.7 .
1 6 GLN 7 1 8 1 12.5 -1.4 >sigma
1 7 ALA 3 0 7 0 0.0 -2.1 >sigma
1 8 SER 4 0 7 0 0.0 -2.1 >sigma
1 9 TYR 6 4 10 3 30.0 -0.4 .
1 10 LEU 7 5 11 4 36.4 -0.0 .
1 11 LYS 7 1 9 1 11.1 -1.5 >sigma
1 12 SER 4 0 8 0 0.0 -2.1 >sigma
1 13 GLN 7 0 9 0 0.0 -2.1 >sigma
1 14 SER 4 0 9 0 0.0 -2.1 >sigma
1 15 LYS 7 0 8 0 0.0 -2.1 >sigma
1 16 LEU 7 0 10 0 0.0 -2.1 >sigma
1 17 SER 4 0 10 0 0.0 -2.1 >sigma
1 18 ASP 4 0 7 0 0.0 -2.1 >sigma
1 19 GLU 5 1 8 1 12.5 -1.4 >sigma
1 20 GLY 3 2 8 2 25.0 -0.7 .
1 21 ARG 7 2 7 2 28.6 -0.5 .
1 22 LEU 7 1 9 1 11.1 -1.5 >sigma
1 23 GLU 5 3 10 3 30.0 -0.4 .
1 24 PRO 5 4 8 4 50.0 0.7 .
1 25 ARG 7 3 8 2 25.0 -0.7 .
1 26 LYS 7 1 10 1 10.0 -1.5 >sigma
1 27 PHE 7 1 9 0 0.0 -2.1 >sigma
1 28 HIS 6 0 8 0 0.0 -2.1 >sigma
1 29 CYS 4 0 7 0 0.0 -2.1 >sigma
1 30 LYS 7 0 8 0 0.0 -2.1 >sigma
1 31 GLY 3 1 8 1 12.5 -1.4 >sigma
1 32 VAL 5 2 8 2 25.0 -0.7 .
1 33 LYS 7 1 10 1 10.0 -1.5 >sigma
1 34 VAL 5 5 15 5 33.3 -0.2 .
1 35 PRO 5 5 18 4 22.2 -0.8 .
1 36 ARG 7 4 29 3 10.3 -1.5 >sigma
1 37 ASN 6 10 23 7 30.4 -0.4 .
1 38 PHE 7 14 31 13 41.9 0.3 .
1 39 ARG 7 14 26 12 46.2 0.5 .
1 40 LEU 7 29 57 23 40.4 0.2 .
1 41 LEU 7 17 32 13 40.6 0.2 .
1 42 GLU 5 16 24 13 54.2 0.9 .
1 43 GLU 5 16 30 15 50.0 0.7 .
1 44 LEU 7 31 53 26 49.1 0.7 .
1 45 GLU 5 17 25 13 52.0 0.8 .
1 46 GLU 5 18 20 12 60.0 1.3 >sigma
1 47 GLY 3 8 22 7 31.8 -0.3 .
1 48 GLN 7 7 16 7 43.8 0.4 .
1 49 LYS 7 8 19 8 42.1 0.3 .
1 50 GLY 3 8 8 4 50.0 0.7 .
1 51 VAL 5 21 28 10 35.7 -0.1 .
1 52 GLY 3 3 9 1 11.1 -1.5 >sigma
1 53 ASP 4 2 10 2 20.0 -1.0 .
1 54 GLY 3 5 17 4 23.5 -0.8 .
1 55 THR 4 16 29 13 44.8 0.4 .
1 56 VAL 5 34 60 24 40.0 0.2 .
1 57 SER 4 14 24 12 50.0 0.7 .
1 58 TRP 10 44 80 35 43.8 0.4 .
1 59 GLY 3 9 15 6 40.0 0.2 .
1 60 LEU 7 37 45 25 55.6 1.0 >sigma
1 61 GLU 5 12 25 10 40.0 0.2 .
1 62 ASP 4 11 17 10 58.8 1.2 >sigma
1 63 ASP 4 8 13 5 38.5 0.1 .
1 64 GLU 5 8 9 4 44.4 0.4 .
1 65 ASP 4 11 16 7 43.8 0.4 .
1 66 MET 6 6 10 4 40.0 0.2 .
1 67 THR 4 7 11 5 45.5 0.5 .
1 68 LEU 7 26 54 19 35.2 -0.1 .
1 69 THR 4 14 16 9 56.3 1.1 >sigma
1 70 ARG 7 8 20 5 25.0 -0.7 .
1 71 TRP 10 47 79 39 49.4 0.7 .
1 72 THR 4 21 21 14 66.7 1.6 >sigma
1 73 GLY 3 17 25 13 52.0 0.8 .
1 74 MET 6 29 37 21 56.8 1.1 >sigma
1 75 ILE 6 48 72 36 50.0 0.7 .
1 76 ILE 6 22 38 18 47.4 0.6 .
1 77 GLY 3 5 21 3 14.3 -1.3 >sigma
1 78 PRO 5 4 26 4 15.4 -1.2 >sigma
1 79 PRO 5 9 15 8 53.3 0.9 .
1 80 ARG 7 9 12 6 50.0 0.7 .
1 81 THR 4 24 33 17 51.5 0.8 .
1 82 ILE 6 32 36 22 61.1 1.3 >sigma
1 83 TYR 6 20 55 18 32.7 -0.3 .
1 84 GLU 5 24 26 15 57.7 1.1 >sigma
1 85 ASN 6 10 14 7 50.0 0.7 .
1 86 ARG 7 10 19 8 42.1 0.3 .
1 87 ILE 6 14 28 13 46.4 0.5 .
1 88 TYR 6 40 57 31 54.4 1.0 .
1 89 SER 4 17 23 13 56.5 1.1 >sigma
1 90 LEU 7 56 75 47 62.7 1.4 >sigma
1 91 LYS 7 18 43 17 39.5 0.1 .
1 92 ILE 6 57 72 43 59.7 1.3 >sigma
1 93 GLU 5 21 26 17 65.4 1.6 >sigma
1 94 CYS 4 16 25 13 52.0 0.8 .
1 95 GLY 3 6 12 5 41.7 0.2 .
1 96 PRO 5 6 10 3 30.0 -0.4 .
1 97 LYS 7 7 21 6 28.6 -0.5 .
1 98 TYR 6 25 47 15 31.9 -0.3 .
1 99 PRO 5 10 26 6 23.1 -0.8 .
1 100 GLU 5 10 23 9 39.1 0.1 .
1 101 ALA 3 19 21 15 71.4 1.9 >sigma
1 102 PRO 5 10 29 7 24.1 -0.7 .
1 103 PRO 5 6 40 5 12.5 -1.4 >sigma
1 104 PHE 7 18 34 16 47.1 0.5 .
1 105 VAL 5 31 52 25 48.1 0.6 .
1 106 ARG 7 31 48 22 45.8 0.5 .
1 107 PHE 7 65 82 59 72.0 1.9 >sigma
1 108 VAL 5 22 39 20 51.3 0.8 .
1 109 THR 4 17 39 13 33.3 -0.2 .
1 110 LYS 7 25 48 21 43.8 0.4 .
1 111 ILE 6 37 66 34 51.5 0.8 .
1 112 ASN 6 18 30 13 43.3 0.3 .
1 113 MET 6 40 61 26 42.6 0.3 .
1 114 ASN 6 13 19 7 36.8 -0.0 .
1 115 GLY 3 10 22 9 40.9 0.2 .
1 116 VAL 5 27 58 22 37.9 0.0 .
1 117 ASN 6 11 23 8 34.8 -0.1 .
1 118 SER 4 3 8 2 25.0 -0.7 .
1 119 SER 4 2 10 2 20.0 -1.0 .
1 120 ASN 6 12 20 8 40.0 0.2 .
1 121 GLY 3 13 26 10 38.5 0.1 .
1 122 VAL 5 24 38 17 44.7 0.4 .
1 123 VAL 5 33 51 22 43.1 0.3 .
1 124 ASP 4 14 17 9 52.9 0.9 .
1 125 PRO 5 11 29 9 31.0 -0.3 .
1 126 ARG 7 10 13 7 53.8 0.9 .
1 127 ALA 3 15 18 9 50.0 0.7 .
1 128 ILE 6 33 61 24 39.3 0.1 .
1 129 SER 4 8 13 5 38.5 0.1 .
1 130 VAL 5 18 49 13 26.5 -0.6 .
1 131 LEU 7 17 78 15 19.2 -1.0 >sigma
1 132 ALA 3 17 17 12 70.6 1.9 >sigma
1 133 LYS 7 8 10 6 60.0 1.3 >sigma
1 134 TRP 10 18 64 13 20.3 -0.9 .
1 135 GLN 7 6 22 5 22.7 -0.8 .
1 136 ASN 6 8 12 6 50.0 0.7 .
1 137 SER 4 6 12 5 41.7 0.2 .
1 138 TYR 6 19 49 18 36.7 -0.0 .
1 139 SER 4 13 25 13 52.0 0.8 .
1 140 ILE 6 44 66 40 60.6 1.3 >sigma
1 141 LYS 7 20 40 18 45.0 0.4 .
1 142 VAL 5 34 49 28 57.1 1.1 >sigma
1 143 VAL 5 37 68 31 45.6 0.5 .
1 144 LEU 7 44 80 36 45.0 0.4 .
1 145 GLN 7 23 36 21 58.3 1.2 >sigma
1 146 GLU 5 11 41 9 22.0 -0.9 .
1 147 LEU 7 33 70 22 31.4 -0.3 .
1 148 ARG 7 19 53 16 30.2 -0.4 .
1 149 ARG 7 16 23 12 52.2 0.8 .
1 150 LEU 7 21 47 17 36.2 -0.1 .
1 151 MET 6 32 54 30 55.6 1.0 >sigma
1 152 MET 6 15 29 12 41.4 0.2 .
1 153 SER 4 8 17 5 29.4 -0.4 .
1 154 LYS 7 10 18 8 44.4 0.4 .
1 155 GLU 5 11 12 7 58.3 1.2 >sigma
1 156 ASN 6 29 43 23 53.5 0.9 .
1 157 MET 6 25 46 21 45.7 0.5 .
1 158 LYS 7 17 22 15 68.2 1.7 >sigma
1 159 LEU 7 24 38 19 50.0 0.7 .
1 160 PRO 5 11 17 9 52.9 0.9 .
1 161 GLN 7 16 26 12 46.2 0.5 .
1 162 PRO 5 11 25 9 36.0 -0.1 .
1 163 PRO 5 4 5 3 60.0 1.3 >sigma
1 164 GLU 5 5 7 3 42.9 0.3 .
1 165 GLY 3 4 8 4 50.0 0.7 .
1 166 GLN 7 9 20 8 40.0 0.2 .
1 167 CYS 4 11 14 9 64.3 1.5 >sigma
1 168 TYR 6 23 38 19 50.0 0.7 .
1 169 SER 4 1 7 1 14.3 -1.3 >sigma
1 170 ASN 6 1 4 1 25.0 -0.7 .
stop_
save_
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