NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
|
|
372119 |
1cz5   |
4376 | cing | recoord | 4-filtered-FRED | Wattos | check | completeness | distance |
data_1cz5
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 25
_NOE_completeness_stats.Residue_count 185
_NOE_completeness_stats.Total_atom_count 2961
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 1033
_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 32.0
_NOE_completeness_stats.Constraint_unexpanded_count 1880
_NOE_completeness_stats.Constraint_count 1881
_NOE_completeness_stats.Constraint_exp_unfiltered_count 2786
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 107
_NOE_completeness_stats.Constraint_intraresidue_count 418
_NOE_completeness_stats.Constraint_surplus_count 7
_NOE_completeness_stats.Constraint_observed_count 1349
_NOE_completeness_stats.Constraint_expected_count 2779
_NOE_completeness_stats.Constraint_matched_count 889
_NOE_completeness_stats.Constraint_unmatched_count 460
_NOE_completeness_stats.Constraint_exp_nonobs_count 1890
_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 640 856 456 53.3 1.0 >sigma
medium-range 212 461 115 24.9 -0.4 .
long-range 497 1462 318 21.8 -0.6 .
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 76 26 0 6 6 1 7 4 0 2 . 0 34.2 34.2
shell 2.00 2.50 295 166 0 78 28 7 23 19 2 9 . 0 56.3 51.8
shell 2.50 3.00 474 212 0 41 45 11 69 23 6 16 . 1 44.7 47.8
shell 3.00 3.50 712 236 0 0 42 4 88 53 12 29 . 8 33.1 41.1
shell 3.50 4.00 1222 249 0 0 0 0 105 64 32 40 . 8 20.4 32.0
shell 4.00 4.50 1799 253 0 0 0 0 20 53 58 64 . 58 14.1 24.9
shell 4.50 5.00 2546 170 0 0 0 0 0 7 54 68 . 41 6.7 18.4
shell 5.00 5.50 2992 36 0 0 0 0 0 0 14 19 . 3 1.2 13.3
shell 5.50 6.00 3669 1 0 0 0 0 0 0 0 1 . 0 0.0 9.8
shell 6.00 6.50 4004 0 0 0 0 0 0 0 0 0 . 0 0.0 7.6
shell 6.50 7.00 4391 0 0 0 0 0 0 0 0 0 . 0 0.0 6.1
shell 7.00 7.50 4832 0 0 0 0 0 0 0 0 0 . 0 0.0 5.0
shell 7.50 8.00 5465 0 0 0 0 0 0 0 0 0 . 0 0.0 4.2
shell 8.00 8.50 5856 0 0 0 0 0 0 0 0 0 . 0 0.0 3.5
shell 8.50 9.00 6456 0 0 0 0 0 0 0 0 0 . 0 0.0 3.0
sums . . 44789 1349 0 125 121 23 312 223 178 248 . 119 . .
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 4 0 0.0 -2.0 >sigma
1 2 GLU 5 0 9 0 0.0 -2.0 >sigma
1 3 SER 4 0 9 0 0.0 -2.0 >sigma
1 4 ASN 6 0 5 0 0.0 -2.0 >sigma
1 5 ASN 6 2 12 2 16.7 -1.1 >sigma
1 6 GLY 3 17 26 11 42.3 0.4 .
1 7 ILE 6 20 48 13 27.1 -0.5 .
1 8 ILE 6 16 33 11 33.3 -0.1 .
1 9 LEU 7 21 58 10 17.2 -1.0 >sigma
1 10 ARG 7 20 32 10 31.3 -0.2 .
1 11 VAL 5 21 65 14 21.5 -0.8 .
1 12 ALA 3 16 37 14 37.8 0.1 .
1 13 GLU 5 8 25 6 24.0 -0.7 .
1 14 ALA 3 1 9 1 11.1 -1.4 >sigma
1 15 ASN 6 0 7 0 0.0 -2.0 >sigma
1 16 SER 4 0 9 0 0.0 -2.0 >sigma
1 17 THR 4 3 11 3 27.3 -0.5 .
1 18 ASP 4 5 8 5 62.5 1.5 >sigma
1 19 PRO 5 4 9 4 44.4 0.5 .
1 20 GLY 3 9 7 6 85.7 2.9 >sigma
1 21 MET 6 8 11 6 54.5 1.1 >sigma
1 22 SER 4 8 13 5 38.5 0.2 .
1 23 ARG 7 5 23 4 17.4 -1.0 >sigma
1 24 VAL 5 15 53 12 22.6 -0.7 .
1 25 ARG 7 19 66 11 16.7 -1.1 >sigma
1 26 LEU 7 22 43 13 30.2 -0.3 .
1 27 ASP 4 21 39 14 35.9 0.0 .
1 28 GLU 5 13 20 10 50.0 0.8 .
1 29 SER 4 12 17 11 64.7 1.7 >sigma
1 30 SER 4 16 31 11 35.5 -0.0 .
1 31 ARG 7 17 38 11 28.9 -0.4 .
1 32 ARG 7 12 18 9 50.0 0.8 .
1 33 LEU 7 14 47 12 25.5 -0.6 .
1 34 LEU 7 19 50 12 24.0 -0.7 .
1 35 ASP 4 9 18 5 27.8 -0.4 .
1 36 ALA 3 16 38 12 31.6 -0.2 .
1 37 GLU 5 12 21 8 38.1 0.1 .
1 38 ILE 6 11 29 8 27.6 -0.5 .
1 39 GLY 3 10 12 6 50.0 0.8 .
1 40 ASP 4 20 32 15 46.9 0.6 .
1 41 VAL 5 23 44 14 31.8 -0.2 .
1 42 VAL 5 21 51 13 25.5 -0.6 .
1 43 GLU 5 24 47 18 38.3 0.2 .
1 44 ILE 6 25 59 16 27.1 -0.5 .
1 45 GLU 5 24 25 16 64.0 1.6 >sigma
1 46 LYS 7 26 69 15 21.7 -0.8 .
1 47 VAL 5 16 42 15 35.7 0.0 .
1 48 ARG 7 17 26 12 46.2 0.6 .
1 49 LYS 7 17 29 9 31.0 -0.3 .
1 50 THR 4 25 35 16 45.7 0.6 .
1 51 VAL 5 36 60 26 43.3 0.4 .
1 52 GLY 3 16 23 12 52.2 1.0 .
1 53 ARG 7 15 23 10 43.5 0.5 .
1 54 VAL 5 17 55 11 20.0 -0.9 .
1 55 TYR 6 16 36 10 27.8 -0.4 .
1 56 ARG 7 8 13 5 38.5 0.2 .
1 57 ALA 3 15 32 9 28.1 -0.4 .
1 58 ARG 7 7 18 5 27.8 -0.4 .
1 59 PRO 5 6 37 3 8.1 -1.6 >sigma
1 60 GLU 5 9 17 5 29.4 -0.3 .
1 61 ASP 4 8 16 6 37.5 0.1 .
1 62 GLU 5 15 25 9 36.0 0.0 .
1 63 ASN 6 14 50 10 20.0 -0.9 .
1 64 LYS 7 13 17 6 35.3 -0.0 .
1 65 GLY 3 14 16 8 50.0 0.8 .
1 66 ILE 6 19 52 12 23.1 -0.7 .
1 67 VAL 5 20 59 12 20.3 -0.9 .
1 68 ARG 7 11 36 7 19.4 -0.9 .
1 69 ILE 6 15 53 9 17.0 -1.1 >sigma
1 70 ASP 4 13 18 8 44.4 0.5 .
1 71 SER 4 8 14 7 50.0 0.8 .
1 72 VAL 5 14 29 11 37.9 0.1 .
1 73 MET 6 21 50 17 34.0 -0.1 .
1 74 ARG 7 15 45 10 22.2 -0.8 .
1 75 ASN 6 15 19 11 57.9 1.3 >sigma
1 76 ASN 6 15 27 10 37.0 0.1 .
1 77 CYS 4 24 33 19 57.6 1.3 >sigma
1 78 GLY 3 13 15 9 60.0 1.4 >sigma
1 79 ALA 3 19 34 10 29.4 -0.3 .
1 80 SER 4 13 12 8 66.7 1.8 >sigma
1 81 ILE 6 21 33 12 36.4 0.0 .
1 82 GLY 3 17 21 10 47.6 0.7 .
1 83 ASP 4 15 27 9 33.3 -0.1 .
1 84 LYS 7 8 24 5 20.8 -0.8 .
1 85 VAL 5 18 59 11 18.6 -1.0 .
1 86 LYS 7 22 47 15 31.9 -0.2 .
1 87 VAL 5 20 51 14 27.5 -0.5 .
1 88 ARG 7 23 43 14 32.6 -0.2 .
1 89 LYS 7 22 51 13 25.5 -0.6 .
1 90 VAL 5 17 48 13 27.1 -0.5 .
1 91 ARG 7 14 16 9 56.3 1.2 >sigma
1 92 THR 4 19 36 14 38.9 0.2 .
1 93 GLU 5 14 26 8 30.8 -0.3 .
1 94 ILE 6 11 17 6 35.3 -0.0 .
1 95 ALA 3 19 41 10 24.4 -0.6 .
1 96 LYS 7 15 34 11 32.4 -0.2 .
1 97 LYS 7 20 50 16 32.0 -0.2 .
1 98 VAL 5 21 51 11 21.6 -0.8 .
1 99 THR 4 18 39 13 33.3 -0.1 .
1 100 LEU 7 21 68 12 17.6 -1.0 >sigma
1 101 ALA 3 22 30 14 46.7 0.6 .
1 102 PRO 5 9 35 7 20.0 -0.9 .
1 103 ILE 6 17 59 12 20.3 -0.9 .
1 104 ILE 6 22 57 13 22.8 -0.7 .
1 105 ARG 7 14 23 9 39.1 0.2 .
1 106 LYS 7 10 11 7 63.6 1.6 >sigma
1 107 ASP 4 13 10 8 80.0 2.5 >sigma
1 108 GLN 7 14 30 7 23.3 -0.7 .
1 109 ARG 7 6 13 5 38.5 0.2 .
1 110 LEU 7 11 20 7 35.0 -0.0 .
1 111 LYS 7 8 11 6 54.5 1.1 >sigma
1 112 PHE 7 18 23 11 47.8 0.7 .
1 113 GLY 3 16 15 11 73.3 2.2 >sigma
1 114 GLU 5 12 7 5 71.4 2.1 >sigma
1 115 GLY 3 14 11 8 72.7 2.1 >sigma
1 116 ILE 6 28 49 18 36.7 0.1 .
1 117 GLU 5 17 33 14 42.4 0.4 .
1 118 GLU 5 15 19 10 52.6 1.0 .
1 119 TYR 6 19 30 13 43.3 0.4 .
1 120 VAL 5 27 59 22 37.3 0.1 .
1 121 GLN 7 24 53 18 34.0 -0.1 .
1 122 ARG 7 26 26 15 57.7 1.3 >sigma
1 123 ALA 3 17 21 11 52.4 1.0 .
1 124 LEU 7 14 42 11 26.2 -0.5 .
1 125 ILE 6 30 51 16 31.4 -0.2 .
1 126 ARG 7 14 29 10 34.5 -0.1 .
1 127 ARG 7 9 33 7 21.2 -0.8 .
1 128 PRO 5 12 29 9 31.0 -0.3 .
1 129 MET 6 15 44 9 20.5 -0.9 .
1 130 LEU 7 33 52 20 38.5 0.2 .
1 131 GLU 5 25 30 13 43.3 0.4 .
1 132 GLN 7 16 29 11 37.9 0.1 .
1 133 ASP 4 19 28 11 39.3 0.2 .
1 134 ASN 6 17 25 8 32.0 -0.2 .
1 135 ILE 6 18 36 10 27.8 -0.4 .
1 136 SER 4 10 15 6 40.0 0.3 .
1 137 VAL 5 6 15 4 26.7 -0.5 .
1 138 PRO 5 5 9 3 33.3 -0.1 .
1 139 GLY 3 5 5 5 100.0 3.7 >sigma
1 140 LEU 7 9 9 6 66.7 1.8 >sigma
1 141 THR 4 8 17 6 35.3 -0.0 .
1 142 LEU 7 17 27 14 51.9 0.9 .
1 143 ALA 3 8 13 7 53.8 1.0 >sigma
1 144 GLY 3 6 5 5 100.0 3.7 >sigma
1 145 GLN 7 23 31 15 48.4 0.7 .
1 146 THR 4 9 10 6 60.0 1.4 >sigma
1 147 GLY 3 5 15 2 13.3 -1.3 >sigma
1 148 LEU 7 7 22 1 4.5 -1.8 >sigma
1 149 LEU 7 17 48 11 22.9 -0.7 .
1 150 PHE 7 21 48 10 20.8 -0.8 .
1 151 LYS 7 20 40 14 35.0 -0.0 .
1 152 VAL 5 27 50 17 34.0 -0.1 .
1 153 VAL 5 17 35 10 28.6 -0.4 .
1 154 LYS 7 21 31 14 45.2 0.6 .
1 155 THR 4 18 38 11 28.9 -0.4 .
1 156 LEU 7 17 53 13 24.5 -0.6 .
1 157 PRO 5 11 42 7 16.7 -1.1 >sigma
1 158 SER 4 12 13 7 53.8 1.0 >sigma
1 159 LYS 7 10 16 8 50.0 0.8 .
1 160 VAL 5 11 32 8 25.0 -0.6 .
1 161 PRO 5 19 59 14 23.7 -0.7 .
1 162 VAL 5 27 56 15 26.8 -0.5 .
1 163 GLU 5 18 34 13 38.2 0.2 .
1 164 ILE 6 21 67 13 19.4 -0.9 .
1 165 GLY 3 16 26 11 42.3 0.4 .
1 166 GLU 5 13 18 9 50.0 0.8 .
1 167 GLU 5 9 16 8 50.0 0.8 .
1 168 THR 4 23 40 17 42.5 0.4 .
1 169 LYS 7 16 23 7 30.4 -0.3 .
1 170 ILE 6 28 61 16 26.2 -0.5 .
1 171 GLU 5 21 28 14 50.0 0.8 .
1 172 ILE 6 18 54 13 24.1 -0.7 .
1 173 ARG 7 18 28 11 39.3 0.2 .
1 174 GLU 5 7 7 5 71.4 2.1 >sigma
1 175 GLU 5 8 13 7 53.8 1.0 >sigma
1 176 PRO 5 13 26 8 30.8 -0.3 .
1 177 ALA 3 14 27 11 40.7 0.3 .
1 178 SER 4 9 13 5 38.5 0.2 .
1 179 GLU 5 5 6 3 50.0 0.8 .
1 180 VAL 5 9 21 7 33.3 -0.1 .
1 181 LEU 7 2 8 2 25.0 -0.6 .
1 182 GLU 5 2 9 1 11.1 -1.4 >sigma
1 183 GLU 5 1 10 1 10.0 -1.5 >sigma
1 184 GLY 3 1 8 1 12.5 -1.3 >sigma
1 185 GLY 3 0 3 0 0.0 -2.0 >sigma
stop_
save_
Contact the webmaster for help, if required. Saturday, April 27, 2024 5:26:42 AM GMT (wattos1)