NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
598064 |
2mqq   |
25043 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2mqq
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 20
_NOE_completeness_stats.Residue_count 225
_NOE_completeness_stats.Total_atom_count 3631
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 1262
_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 47.5
_NOE_completeness_stats.Constraint_unexpanded_count 4381
_NOE_completeness_stats.Constraint_count 4381
_NOE_completeness_stats.Constraint_exp_unfiltered_count 3602
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 145
_NOE_completeness_stats.Constraint_intraresidue_count 341
_NOE_completeness_stats.Constraint_surplus_count 321
_NOE_completeness_stats.Constraint_observed_count 3574
_NOE_completeness_stats.Constraint_expected_count 3366
_NOE_completeness_stats.Constraint_matched_count 1598
_NOE_completeness_stats.Constraint_unmatched_count 1976
_NOE_completeness_stats.Constraint_exp_nonobs_count 1768
_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 1122 928 543 58.5 0.8 .
medium-range 649 525 252 48.0 0.3 .
long-range 1600 1649 760 46.1 0.2 .
intermolecular 203 264 43 16.3 -1.3 >sigma
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 15 11 0 0 0 1 2 5 3 0 . 0 73.3 73.3
shell 2.00 2.50 377 254 0 1 1 6 45 141 51 7 . 2 67.4 67.6
shell 2.50 3.00 589 341 0 1 2 2 32 155 116 30 . 3 57.9 61.8
shell 3.00 3.50 936 420 0 0 1 4 24 120 199 68 . 4 44.9 53.5
shell 3.50 4.00 1449 572 0 0 0 1 13 88 328 140 . 2 39.5 47.5
shell 4.00 4.50 2323 648 0 0 0 0 3 27 326 278 . 14 27.9 39.5
shell 4.50 5.00 3113 586 0 0 0 0 0 10 176 386 . 14 18.8 32.2
shell 5.00 5.50 3699 408 0 0 0 0 0 1 47 326 . 34 11.0 25.9
shell 5.50 6.00 4360 176 0 0 0 0 0 1 5 126 . 44 4.0 20.3
shell 6.00 6.50 4851 38 0 0 0 0 0 0 1 18 . 19 0.8 15.9
shell 6.50 7.00 5438 2 0 0 0 0 0 0 1 1 . 0 0.0 12.7
shell 7.00 7.50 6134 1 0 0 0 0 0 0 0 0 . 1 0.0 10.4
shell 7.50 8.00 6683 1 0 0 0 0 0 0 0 0 . 1 0.0 8.7
shell 8.00 8.50 7409 1 0 0 0 0 0 0 1 0 . 0 0.0 7.3
shell 8.50 9.00 8120 1 0 0 0 0 0 0 0 1 . 0 0.0 6.2
sums . . 55496 3460 0 2 4 14 119 548 1,254 1,381 . 138 . .
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 TYR 6 3 4 2 50.0 0.1 .
1 2 GLY 3 6 7 3 42.9 -0.3 .
1 3 PRO 5 0 5 0 0.0 -2.4 >sigma
1 4 HIS 6 15 16 5 31.3 -0.9 .
1 5 ALA 3 43 24 14 58.3 0.5 .
1 6 ASP 4 23 9 9 100.0 2.6 >sigma
1 7 SER 4 27 16 9 56.3 0.4 .
1 8 PRO 5 6 22 4 18.2 -1.5 >sigma
1 9 VAL 5 44 53 27 50.9 0.1 .
1 10 LEU 7 85 61 40 65.6 0.8 .
1 11 MET 6 42 46 29 63.0 0.7 .
1 12 VAL 5 59 57 30 52.6 0.2 .
1 13 TYR 6 50 49 28 57.1 0.4 .
1 14 GLY 3 20 12 7 58.3 0.5 .
1 15 LEU 7 54 57 26 45.6 -0.1 .
1 16 ASP 4 14 12 5 41.7 -0.3 .
1 17 GLN 7 21 34 12 35.3 -0.7 .
1 18 SER 4 13 9 5 55.6 0.3 .
1 19 LYS 7 35 33 16 48.5 -0.0 .
1 20 MET 6 44 48 24 50.0 0.1 .
1 21 ASN 6 32 40 19 47.5 -0.1 .
1 22 CYS 4 41 30 21 70.0 1.1 >sigma
1 23 ASP 4 19 14 7 50.0 0.1 .
1 24 ARG 7 18 43 10 23.3 -1.3 >sigma
1 25 VAL 5 51 47 26 55.3 0.3 .
1 26 PHE 7 58 69 29 42.0 -0.3 .
1 27 ASN 6 11 22 4 18.2 -1.5 >sigma
1 28 VAL 5 54 40 27 67.5 0.9 .
1 29 PHE 7 66 61 30 49.2 0.0 .
1 30 CYS 4 26 20 11 55.0 0.3 .
1 31 LEU 7 38 47 18 38.3 -0.5 .
1 32 TYR 6 67 49 23 46.9 -0.1 .
1 33 GLY 3 17 14 7 50.0 0.1 .
1 34 ASN 6 33 20 13 65.0 0.8 .
1 35 VAL 5 28 45 14 31.1 -0.9 .
1 36 GLU 5 20 34 10 29.4 -1.0 .
1 37 LYS 7 48 55 28 50.9 0.1 .
1 38 VAL 5 73 54 31 57.4 0.4 .
1 39 LYS 7 49 51 21 41.2 -0.4 .
1 40 PHE 7 79 60 41 68.3 1.0 .
1 41 MET 6 43 48 19 39.6 -0.4 .
1 42 LYS 7 18 24 7 29.2 -1.0 .
1 43 SER 4 7 14 4 28.6 -1.0 .
1 44 LYS 7 40 40 16 40.0 -0.4 .
1 45 PRO 5 14 12 7 58.3 0.5 .
1 46 GLY 3 24 18 8 44.4 -0.2 .
1 47 ALA 3 55 36 25 69.4 1.0 >sigma
1 48 ALA 3 44 31 26 83.9 1.8 >sigma
1 49 MET 6 46 44 20 45.5 -0.2 .
1 50 VAL 5 73 55 34 61.8 0.7 .
1 51 GLU 5 17 45 9 20.0 -1.4 >sigma
1 52 MET 6 46 50 19 38.0 -0.5 .
1 53 ALA 3 30 16 10 62.5 0.7 .
1 54 ASP 4 20 25 5 20.0 -1.4 >sigma
1 55 GLY 3 25 16 7 43.8 -0.2 .
1 56 TYR 6 27 23 8 34.8 -0.7 .
1 57 ALA 3 32 26 13 50.0 0.1 .
1 58 VAL 5 59 49 22 44.9 -0.2 .
1 59 ASP 4 34 20 15 75.0 1.3 >sigma
1 60 ARG 7 23 54 13 24.1 -1.2 >sigma
1 61 ALA 3 42 30 16 53.3 0.2 .
1 62 ILE 6 62 42 25 59.5 0.5 .
1 63 THR 4 29 17 11 64.7 0.8 .
1 64 HIS 6 25 34 10 29.4 -1.0 .
1 65 LEU 7 54 52 22 42.3 -0.3 .
1 66 ASN 6 40 35 15 42.9 -0.3 .
1 67 ASN 6 39 33 19 57.6 0.4 .
1 68 ASN 6 35 23 14 60.9 0.6 .
1 69 PHE 7 54 27 19 70.4 1.1 >sigma
1 70 MET 6 65 53 31 58.5 0.5 .
1 71 PHE 7 63 55 32 58.2 0.5 .
1 72 GLY 3 16 8 5 62.5 0.7 .
1 73 GLN 7 22 19 10 52.6 0.2 .
1 74 LYS 7 67 35 21 60.0 0.6 .
1 75 MET 6 40 48 21 43.8 -0.2 .
1 76 ASN 6 31 33 17 51.5 0.1 .
1 77 VAL 5 65 60 36 60.0 0.6 .
1 78 CYS 4 43 17 15 88.2 2.0 >sigma
1 79 VAL 5 48 31 26 83.9 1.8 >sigma
1 80 SER 4 42 31 17 54.8 0.3 .
1 81 LYS 7 23 20 10 50.0 0.1 .
1 82 GLN 7 29 35 15 42.9 -0.3 .
1 83 PRO 5 9 13 5 38.5 -0.5 .
1 84 ALA 3 19 17 9 52.9 0.2 .
1 85 ILE 6 54 69 29 42.0 -0.3 .
1 86 MET 6 13 24 7 29.2 -1.0 .
1 87 PRO 5 10 15 7 46.7 -0.1 .
1 88 GLY 3 5 6 2 33.3 -0.8 .
1 89 GLN 7 14 11 3 27.3 -1.1 >sigma
1 90 SER 4 22 15 11 73.3 1.2 >sigma
1 91 TYR 6 31 27 15 55.6 0.3 .
1 92 GLY 3 17 16 8 50.0 0.1 .
1 93 LEU 7 82 40 31 77.5 1.4 >sigma
1 94 GLU 5 24 10 7 70.0 1.1 >sigma
1 95 ASP 4 16 14 7 50.0 0.1 .
1 96 GLY 3 15 12 5 41.7 -0.3 .
1 97 SER 4 10 9 2 22.2 -1.3 >sigma
1 98 CYS 4 14 15 6 40.0 -0.4 .
1 99 SER 4 38 28 19 67.9 1.0 .
1 100 TYR 6 59 40 26 65.0 0.8 .
1 101 LYS 7 46 31 21 67.7 0.9 .
1 102 ASP 4 29 21 15 71.4 1.1 >sigma
1 103 PHE 7 53 47 19 40.4 -0.4 .
1 104 SER 4 17 16 7 43.8 -0.2 .
1 105 GLU 5 10 8 5 62.5 0.7 .
1 106 SER 4 16 19 10 52.6 0.2 .
1 107 ARG 7 4 14 1 7.1 -2.1 >sigma
1 108 ASN 6 14 28 5 17.9 -1.5 >sigma
1 109 ASN 6 10 25 3 12.0 -1.8 >sigma
1 110 ARG 7 18 47 5 10.6 -1.9 >sigma
1 111 PHE 7 40 50 24 48.0 -0.0 .
1 112 SER 4 20 18 7 38.9 -0.5 .
1 113 THR 4 36 18 16 88.9 2.0 >sigma
1 114 PRO 5 16 12 9 75.0 1.3 >sigma
1 115 GLU 5 18 17 11 64.7 0.8 .
1 116 GLN 7 30 25 12 48.0 -0.0 .
1 117 ALA 3 46 27 20 74.1 1.3 >sigma
1 118 ALA 3 19 16 9 56.3 0.4 .
1 119 LYS 7 25 23 9 39.1 -0.5 .
1 120 ASN 6 27 33 15 45.5 -0.2 .
1 121 ARG 7 7 35 0 0.0 -2.4 >sigma
1 122 ILE 6 34 37 14 37.8 -0.5 .
1 123 GLN 7 2 14 2 14.3 -1.7 >sigma
1 124 HIS 6 0 9 0 0.0 -2.4 >sigma
1 125 PRO 5 14 24 4 16.7 -1.6 >sigma
1 126 SER 4 22 20 9 45.0 -0.2 .
1 127 ASN 6 32 28 14 50.0 0.1 .
1 128 VAL 5 41 37 18 48.6 0.0 .
1 129 LEU 7 54 63 23 36.5 -0.6 .
1 130 HIS 6 28 37 16 43.2 -0.3 .
1 131 PHE 7 61 61 34 55.7 0.4 .
1 132 PHE 7 28 50 15 30.0 -0.9 .
1 133 ASN 6 11 25 5 20.0 -1.4 >sigma
1 134 ALA 3 31 28 18 64.3 0.8 .
1 135 PRO 5 17 31 11 35.5 -0.7 .
1 136 LEU 7 22 18 9 50.0 0.1 .
1 137 GLU 5 17 10 7 70.0 1.1 >sigma
1 138 VAL 5 50 45 27 60.0 0.6 .
1 139 THR 4 27 29 10 34.5 -0.7 .
1 140 GLU 5 36 29 23 79.3 1.5 >sigma
1 141 GLU 5 30 15 12 80.0 1.6 >sigma
1 142 ASN 6 40 33 18 54.5 0.3 .
1 143 PHE 7 61 56 33 58.9 0.5 .
1 144 PHE 7 51 37 23 62.2 0.7 .
1 145 GLU 5 24 15 10 66.7 0.9 .
1 146 ILE 6 63 38 28 73.7 1.2 >sigma
1 147 CYS 4 32 23 17 73.9 1.3 >sigma
1 148 ASP 4 20 15 11 73.3 1.2 >sigma
1 149 GLU 5 18 17 8 47.1 -0.1 .
1 150 LEU 7 55 39 25 64.1 0.8 .
1 151 GLY 3 11 10 3 30.0 -0.9 .
1 152 VAL 5 54 37 28 75.7 1.3 >sigma
1 153 LYS 7 25 23 14 60.9 0.6 .
1 154 ARG 7 15 27 9 33.3 -0.8 .
1 155 PRO 5 49 40 24 60.0 0.6 .
1 156 THR 4 33 20 14 70.0 1.1 >sigma
1 157 SER 4 37 16 12 75.0 1.3 >sigma
1 158 VAL 5 45 32 19 59.4 0.5 .
1 159 LYS 7 30 43 13 30.2 -0.9 .
1 160 VAL 5 27 31 15 48.4 -0.0 .
1 161 PHE 7 35 49 16 32.7 -0.8 .
1 162 SER 4 12 12 6 50.0 0.1 .
1 163 GLY 3 8 10 5 50.0 0.1 .
1 164 LYS 7 12 31 5 16.1 -1.6 >sigma
1 165 SER 4 10 16 6 37.5 -0.6 .
1 166 GLU 5 10 11 6 54.5 0.3 .
1 167 ARG 7 20 26 7 26.9 -1.1 >sigma
1 168 SER 4 14 14 5 35.7 -0.6 .
1 169 SER 4 22 18 9 50.0 0.1 .
1 170 SER 4 28 18 14 77.8 1.4 >sigma
1 171 GLY 3 18 22 10 45.5 -0.2 .
1 172 LEU 7 22 58 7 12.1 -1.8 >sigma
1 173 LEU 7 57 58 34 58.6 0.5 .
1 174 GLU 5 53 38 25 65.8 0.9 .
1 175 TRP 10 97 75 47 62.7 0.7 .
1 176 ASP 4 23 14 11 78.6 1.5 >sigma
1 177 SER 4 28 17 13 76.5 1.4 >sigma
1 178 LYS 7 3 25 3 12.0 -1.8 >sigma
1 179 SER 4 32 19 10 52.6 0.2 .
1 180 ASP 4 37 31 20 64.5 0.8 .
1 181 ALA 3 41 32 20 62.5 0.7 .
1 182 LEU 7 67 57 30 52.6 0.2 .
1 183 GLU 5 37 45 22 48.9 0.0 .
1 184 THR 4 47 32 23 71.9 1.2 >sigma
1 185 LEU 7 67 58 32 55.2 0.3 .
1 186 GLY 3 23 25 9 36.0 -0.6 .
1 187 PHE 7 46 47 21 44.7 -0.2 .
1 188 LEU 7 57 38 22 57.9 0.5 .
1 189 ASN 6 31 33 13 39.4 -0.5 .
1 190 HIS 6 20 17 4 23.5 -1.2 >sigma
1 191 TYR 6 58 26 23 88.5 2.0 >sigma
1 192 GLN 7 21 20 9 45.0 -0.2 .
1 193 MET 6 51 41 20 48.8 0.0 .
1 194 LYS 7 24 15 8 53.3 0.2 .
1 195 ASN 6 28 22 16 72.7 1.2 >sigma
1 196 PRO 5 21 11 8 72.7 1.2 >sigma
1 197 ASN 6 14 7 6 85.7 1.8 >sigma
1 198 GLY 3 21 11 10 90.9 2.1 >sigma
1 199 PRO 5 13 10 6 60.0 0.6 .
1 200 TYR 6 20 17 10 58.8 0.5 .
1 201 PRO 5 21 17 10 58.8 0.5 .
1 202 TYR 6 25 28 7 25.0 -1.2 >sigma
1 203 THR 4 11 18 7 38.9 -0.5 .
1 204 LEU 7 57 52 31 59.6 0.5 .
1 205 LYS 7 37 46 7 15.2 -1.7 >sigma
1 206 LEU 7 51 61 28 45.9 -0.1 .
1 207 CYS 4 26 26 15 57.7 0.5 .
1 208 PHE 7 21 49 10 20.4 -1.4 >sigma
1 209 SER 4 18 35 11 31.4 -0.9 .
1 210 THR 4 14 20 7 35.0 -0.7 .
1 211 ALA 3 22 26 7 26.9 -1.1 >sigma
1 212 GLN 7 19 11 6 54.5 0.3 .
1 213 HIS 6 25 12 9 75.0 1.3 >sigma
1 214 ALA 3 31 26 12 46.2 -0.1 .
1 215 SER 4 18 11 9 81.8 1.6 >sigma
2 1 A 10 56 32 14 43.8 -0.2 .
2 2 C 10 65 35 19 54.3 0.3 .
2 3 A 10 44 36 3 8.3 -2.0 >sigma
2 4 C 10 34 13 7 53.8 0.3 .
2 5 A 10 61 26 10 38.5 -0.5 .
3 1 A 10 0 23 0 0.0 -2.4 >sigma
3 2 C 10 0 31 0 0.0 -2.4 >sigma
3 3 A 10 0 47 0 0.0 -2.4 >sigma
3 4 C 10 0 41 0 0.0 -2.4 >sigma
3 5 A 10 1 38 0 0.0 -2.4 >sigma
stop_
save_
Contact the webmaster for help, if required. Saturday, May 18, 2024 12:58:59 AM GMT (wattos1)