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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376676 |
1fnx   |
cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_1fnx
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 21
_NOE_completeness_stats.Residue_count 184
_NOE_completeness_stats.Total_atom_count 2990
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 1029
_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 35.2
_NOE_completeness_stats.Constraint_unexpanded_count 1391
_NOE_completeness_stats.Constraint_count 1391
_NOE_completeness_stats.Constraint_exp_unfiltered_count 2385
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 154
_NOE_completeness_stats.Constraint_intraresidue_count 137
_NOE_completeness_stats.Constraint_surplus_count 8
_NOE_completeness_stats.Constraint_observed_count 1092
_NOE_completeness_stats.Constraint_expected_count 2377
_NOE_completeness_stats.Constraint_matched_count 837
_NOE_completeness_stats.Constraint_unmatched_count 255
_NOE_completeness_stats.Constraint_exp_nonobs_count 1540
_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 384 738 337 45.7 1.1 >sigma
medium-range 146 434 97 22.4 -1.1 >sigma
long-range 474 1030 343 33.3 -0.1 .
intermolecular 88 175 60 34.3 0.0 .
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 40 16 0 1 0 6 1 5 0 1 . 2 40.0 40.0
shell 2.00 2.50 286 186 0 50 0 68 1 29 2 19 . 17 65.0 62.0
shell 2.50 3.00 432 216 0 11 1 87 4 49 10 20 . 34 50.0 55.1
shell 3.00 3.50 615 218 0 0 2 66 7 70 20 22 . 31 35.4 46.3
shell 3.50 4.00 1004 201 0 0 0 49 9 61 19 19 . 44 20.0 35.2
shell 4.00 4.50 1604 152 0 0 0 0 2 58 29 14 . 49 9.5 24.8
shell 4.50 5.00 2270 65 0 0 0 0 3 15 20 9 . 18 2.9 16.9
shell 5.00 5.50 2766 25 0 0 0 0 0 2 2 6 . 15 0.9 12.0
shell 5.50 6.00 3121 10 0 0 0 0 0 0 0 1 . 9 0.3 9.0
shell 6.00 6.50 3509 2 0 0 0 0 0 0 0 0 . 2 0.1 7.0
shell 6.50 7.00 3956 1 0 0 0 0 0 0 0 0 . 1 0.0 5.6
shell 7.00 7.50 4228 0 0 0 0 0 0 0 0 0 . 0 0.0 4.6
shell 7.50 8.00 4751 0 0 0 0 0 0 0 0 0 . 0 0.0 3.8
shell 8.00 8.50 5076 0 0 0 0 0 0 0 0 0 . 0 0.0 3.2
shell 8.50 9.00 5370 0 0 0 0 0 0 0 0 0 . 0 0.0 2.8
sums . . 39028 1092 0 62 3 276 27 289 102 111 . 222 . .
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 2 A 10 20 48 16 33.3 -0.2 .
1 3 U 8 13 27 9 33.3 -0.2 .
1 4 U 8 11 24 8 33.3 -0.2 .
1 5 U 8 0 3 0 0.0 -2.4 >sigma
1 6 A 10 8 13 5 38.5 0.1 .
1 7 U 8 11 27 7 25.9 -0.7 .
1 8 U 8 14 31 8 25.8 -0.7 .
1 9 U 8 11 25 7 28.0 -0.6 .
1 10 U 8 0 3 0 0.0 -2.4 >sigma
2 1 MET 6 2 3 2 66.7 2.0 >sigma
2 2 ASP 4 4 6 3 50.0 0.9 .
2 3 SER 4 3 7 2 28.6 -0.5 .
2 4 LYS 7 3 8 3 37.5 0.1 .
2 5 THR 4 8 17 5 29.4 -0.5 .
2 6 ASN 6 6 15 4 26.7 -0.6 .
2 7 LEU 7 26 52 17 32.7 -0.3 .
2 8 ILE 6 36 60 31 51.7 1.0 .
2 9 VAL 5 21 58 18 31.0 -0.4 .
2 10 ASN 6 14 30 12 40.0 0.2 .
2 11 TYR 6 17 33 14 42.4 0.4 .
2 12 LEU 7 16 55 12 21.8 -1.0 .
2 13 PRO 5 8 30 7 23.3 -0.9 .
2 14 GLN 7 6 6 5 83.3 3.0 >sigma
2 15 ASN 6 8 10 7 70.0 2.2 >sigma
2 16 MET 6 13 35 8 22.9 -0.9 .
2 17 THR 4 8 17 6 35.3 -0.1 .
2 18 GLN 7 12 17 9 52.9 1.1 >sigma
2 19 ASP 4 6 14 6 42.9 0.4 .
2 20 GLU 5 6 24 6 25.0 -0.8 .
2 21 PHE 7 30 55 24 43.6 0.5 .
2 22 LYS 7 7 22 7 31.8 -0.3 .
2 23 SER 4 7 15 7 46.7 0.7 .
2 24 LEU 7 10 27 7 25.9 -0.7 .
2 25 PHE 7 29 61 24 39.3 0.2 .
2 26 GLY 3 9 15 9 60.0 1.5 >sigma
2 27 SER 4 5 7 4 57.1 1.3 >sigma
2 28 ILE 6 12 32 8 25.0 -0.8 .
2 29 GLY 3 7 10 5 50.0 0.9 .
2 30 ASP 4 6 5 4 80.0 2.8 >sigma
2 31 ILE 6 26 40 19 47.5 0.7 .
2 32 GLU 5 15 22 11 50.0 0.9 .
2 33 SER 4 10 16 8 50.0 0.9 .
2 34 CYS 4 13 14 9 64.3 1.8 >sigma
2 35 LYS 7 11 29 8 27.6 -0.6 .
2 36 LEU 7 13 43 6 14.0 -1.5 >sigma
2 37 VAL 5 21 41 15 36.6 0.0 .
2 38 ARG 7 7 15 5 33.3 -0.2 .
2 39 ASP 4 10 12 5 41.7 0.3 .
2 40 LYS 7 5 8 4 50.0 0.9 .
2 41 ILE 6 12 17 11 64.7 1.8 >sigma
2 42 THR 4 16 24 13 54.2 1.1 >sigma
2 43 GLY 3 9 11 7 63.6 1.8 >sigma
2 44 GLN 7 12 20 9 45.0 0.5 .
2 45 SER 4 6 10 5 50.0 0.9 .
2 46 LEU 7 16 24 9 37.5 0.1 .
2 47 GLY 3 5 13 3 23.1 -0.9 .
2 48 TYR 6 28 57 21 36.8 0.0 .
2 49 GLY 3 11 32 8 25.0 -0.8 .
2 50 PHE 7 27 70 23 32.9 -0.2 .
2 51 VAL 5 30 51 21 41.2 0.3 .
2 52 ASN 6 10 24 9 37.5 0.1 .
2 53 TYR 6 28 48 21 43.8 0.5 .
2 54 SER 4 9 15 8 53.3 1.1 >sigma
2 55 ASP 4 5 14 4 28.6 -0.5 .
2 56 PRO 5 5 17 5 29.4 -0.5 .
2 57 ASN 6 7 17 6 35.3 -0.1 .
2 58 ASP 4 9 18 8 44.4 0.5 .
2 59 ALA 3 17 32 13 40.6 0.3 .
2 60 ASP 4 9 17 7 41.2 0.3 .
2 61 LYS 7 9 20 6 30.0 -0.4 .
2 62 ALA 3 12 28 11 39.3 0.2 .
2 63 ILE 6 32 49 23 46.9 0.7 .
2 64 ASN 6 14 14 11 78.6 2.7 >sigma
2 65 THR 4 6 20 5 25.0 -0.8 .
2 66 LEU 7 14 61 12 19.7 -1.1 >sigma
2 67 ASN 6 16 23 10 43.5 0.4 .
2 68 GLY 3 5 20 4 20.0 -1.1 >sigma
2 69 LEU 7 10 40 7 17.5 -1.2 >sigma
2 70 LYS 7 6 10 5 50.0 0.9 .
2 71 LEU 7 11 28 8 28.6 -0.5 .
2 72 GLN 7 5 10 5 50.0 0.9 .
2 73 THR 4 4 14 4 28.6 -0.5 .
2 74 LYS 7 10 21 8 38.1 0.1 .
2 75 THR 4 14 24 11 45.8 0.6 .
2 76 ILE 6 10 53 8 15.1 -1.4 >sigma
2 77 LYS 7 15 38 9 23.7 -0.8 .
2 78 VAL 5 23 59 18 30.5 -0.4 .
2 79 SER 4 12 17 9 52.9 1.1 >sigma
2 80 TYR 6 17 22 11 50.0 0.9 .
2 81 ALA 3 19 22 13 59.1 1.5 >sigma
2 82 ARG 7 4 11 4 36.4 -0.0 .
2 83 PRO 5 0 9 0 0.0 -2.4 >sigma
2 84 SER 4 1 12 1 8.3 -1.8 >sigma
2 85 SER 4 4 11 4 36.4 -0.0 .
2 86 ALA 3 3 8 3 37.5 0.1 .
2 87 SER 4 3 7 3 42.9 0.4 .
2 88 ILE 6 6 23 5 21.7 -1.0 .
2 89 ARG 7 2 17 1 5.9 -2.0 >sigma
2 90 ASP 4 1 8 0 0.0 -2.4 >sigma
2 91 ALA 3 10 23 7 30.4 -0.4 .
2 92 ASN 6 8 20 5 25.0 -0.8 .
2 93 LEU 7 31 63 22 34.9 -0.1 .
2 94 TYR 6 32 48 21 43.8 0.5 .
2 95 VAL 5 18 52 13 25.0 -0.8 .
2 96 SER 4 21 23 16 69.6 2.1 >sigma
2 97 GLY 3 6 10 4 40.0 0.2 .
2 98 LEU 7 12 45 7 15.6 -1.4 >sigma
2 99 PRO 5 9 16 7 43.8 0.5 .
2 100 LYS 7 6 15 6 40.0 0.2 .
2 101 THR 4 5 11 5 45.5 0.6 .
2 102 MET 6 13 42 7 16.7 -1.3 >sigma
2 103 SER 4 9 14 5 35.7 -0.1 .
2 104 GLN 7 13 25 10 40.0 0.2 .
2 105 LYS 7 7 15 7 46.7 0.7 .
2 106 GLU 5 8 23 7 30.4 -0.4 .
2 107 MET 6 21 49 12 24.5 -0.8 .
2 108 GLU 5 7 31 6 19.4 -1.1 >sigma
2 109 GLN 7 10 28 9 32.1 -0.3 .
2 110 LEU 7 23 38 17 44.7 0.5 .
2 111 PHE 7 59 76 44 57.9 1.4 >sigma
2 112 SER 4 11 26 10 38.5 0.1 .
2 113 GLN 7 10 25 7 28.0 -0.6 .
2 114 TYR 6 24 39 20 51.3 1.0 .
2 115 GLY 3 11 17 8 47.1 0.7 .
2 116 ARG 7 3 8 2 25.0 -0.8 .
2 117 ILE 6 28 68 25 36.8 0.0 .
2 118 ILE 6 16 29 10 34.5 -0.1 .
2 119 THR 4 11 18 10 55.6 1.2 >sigma
2 120 SER 4 14 29 13 44.8 0.5 .
2 121 ARG 7 6 20 6 30.0 -0.4 .
2 122 ILE 6 10 60 8 13.3 -1.5 >sigma
2 123 LEU 7 16 62 12 19.4 -1.1 >sigma
2 124 LEU 7 10 28 4 14.3 -1.4 >sigma
2 125 ASP 4 12 15 7 46.7 0.7 .
2 126 GLN 7 4 6 3 50.0 0.9 .
2 127 ALA 3 5 9 4 44.4 0.5 .
2 128 THR 4 6 7 4 57.1 1.3 >sigma
2 129 GLY 3 5 12 4 33.3 -0.2 .
2 130 VAL 5 8 21 8 38.1 0.1 .
2 131 SER 4 10 10 7 70.0 2.2 >sigma
2 132 ARG 7 13 45 9 20.0 -1.1 >sigma
2 133 GLY 3 8 23 5 21.7 -1.0 .
2 134 VAL 5 26 66 20 30.3 -0.4 .
2 135 GLY 3 14 28 12 42.9 0.4 .
2 136 PHE 7 28 55 22 40.0 0.2 .
2 137 ILE 6 39 78 36 46.2 0.6 .
2 138 ARG 7 13 27 9 33.3 -0.2 .
2 139 PHE 7 45 75 36 48.0 0.7 .
2 140 ASP 4 12 19 10 52.6 1.0 >sigma
2 141 LYS 7 10 26 8 30.8 -0.4 .
2 142 ARG 7 8 26 8 30.8 -0.4 .
2 143 ILE 6 13 28 10 35.7 -0.1 .
2 144 GLU 5 14 34 11 32.4 -0.3 .
2 145 ALA 3 16 36 12 33.3 -0.2 .
2 146 GLU 5 12 36 11 30.6 -0.4 .
2 147 GLU 5 5 20 3 15.0 -1.4 >sigma
2 148 ALA 3 17 30 13 43.3 0.4 .
2 149 ILE 6 23 66 20 30.3 -0.4 .
2 150 LYS 7 5 18 4 22.2 -0.9 .
2 151 GLY 3 6 11 5 45.5 0.6 .
2 152 LEU 7 24 46 19 41.3 0.3 .
2 153 ASN 6 13 26 11 42.3 0.4 .
2 154 GLY 3 10 14 7 50.0 0.9 .
2 155 GLN 7 7 7 4 57.1 1.3 >sigma
2 156 LYS 7 5 20 4 20.0 -1.1 >sigma
2 157 PRO 5 5 15 4 26.7 -0.6 .
2 158 LEU 7 6 8 4 50.0 0.9 .
2 159 GLY 3 3 9 2 22.2 -0.9 .
2 160 ALA 3 4 16 4 25.0 -0.8 .
2 161 ALA 3 2 7 2 28.6 -0.5 .
2 162 GLU 5 5 8 3 37.5 0.1 .
2 163 PRO 5 5 20 3 15.0 -1.4 >sigma
2 164 ILE 6 11 21 5 23.8 -0.8 .
2 165 THR 4 11 17 8 47.1 0.7 .
2 166 VAL 5 22 57 21 36.8 0.0 .
2 167 LYS 7 7 24 7 29.2 -0.5 .
2 168 PHE 7 22 42 18 42.9 0.4 .
2 169 ALA 3 16 19 11 57.9 1.4 >sigma
2 170 ASN 6 5 10 5 50.0 0.9 .
2 171 ASN 6 1 8 1 12.5 -1.6 >sigma
2 172 PRO 5 0 8 0 0.0 -2.4 >sigma
2 173 SER 4 1 8 1 12.5 -1.6 >sigma
2 174 GLN 7 1 4 1 25.0 -0.8 .
stop_
save_
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