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 |
|
|
656108 |
7bv9   |
cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_7bv9
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 20
_NOE_completeness_stats.Residue_count 164
_NOE_completeness_stats.Total_atom_count 2633
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 931
_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 45.4
_NOE_completeness_stats.Constraint_unexpanded_count 2334
_NOE_completeness_stats.Constraint_count 2334
_NOE_completeness_stats.Constraint_exp_unfiltered_count 1959
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 31
_NOE_completeness_stats.Constraint_intraresidue_count 611
_NOE_completeness_stats.Constraint_surplus_count 199
_NOE_completeness_stats.Constraint_observed_count 1493
_NOE_completeness_stats.Constraint_expected_count 1804
_NOE_completeness_stats.Constraint_matched_count 819
_NOE_completeness_stats.Constraint_unmatched_count 674
_NOE_completeness_stats.Constraint_exp_nonobs_count 985
_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 545 675 332 49.2 0.6 .
medium-range 447 427 205 48.0 0.4 .
long-range 501 702 282 40.2 -1.0 >sigma
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 0 0 0 0 0 0 0 0 0 0 . 0 . .
shell 2.00 2.50 175 118 3 20 46 35 9 5 0 0 . 0 67.4 67.4
shell 2.50 3.00 352 232 1 11 68 87 48 15 2 0 . 0 65.9 66.4
shell 3.00 3.50 457 218 0 1 29 80 74 30 1 3 . 0 47.7 57.7
shell 3.50 4.00 820 251 0 0 1 35 114 71 27 3 . 0 30.6 45.4
shell 4.00 4.50 1181 308 0 0 0 5 103 139 45 16 . 0 26.1 37.8
shell 4.50 5.00 1682 204 0 0 0 1 16 76 74 37 . 0 12.1 28.5
shell 5.00 5.50 2184 118 0 0 0 0 1 14 64 39 . 0 5.4 21.2
shell 5.50 6.00 2529 39 0 0 0 0 0 2 20 17 . 0 1.5 15.9
shell 6.00 6.50 2760 4 0 0 0 0 0 0 4 0 . 0 0.1 12.3
shell 6.50 7.00 3154 1 0 0 0 0 0 0 1 0 . 0 0.0 9.8
shell 7.00 7.50 3340 0 0 0 0 0 0 0 0 0 . 0 0.0 8.0
shell 7.50 8.00 3573 0 0 0 0 0 0 0 0 0 . 0 0.0 6.7
shell 8.00 8.50 3812 0 0 0 0 0 0 0 0 0 . 0 0.0 5.7
shell 8.50 9.00 4073 0 0 0 0 0 0 0 0 0 . 0 0.0 5.0
sums . . 30092 1493 4 32 144 243 365 352 238 115 . 0 . .
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 LEU 7 0 6 0 0.0 -2.2 >sigma
1 2 PRO 5 0 9 0 0.0 -2.2 >sigma
1 3 GLU 5 0 8 0 0.0 -2.2 >sigma
1 4 GLN 7 1 9 1 11.1 -1.7 >sigma
1 5 VAL 5 3 8 3 37.5 -0.4 .
1 6 ALA 3 6 9 5 55.6 0.5 .
1 7 PRO 5 5 9 4 44.4 -0.0 .
1 8 GLU 5 6 11 5 45.5 0.0 .
1 9 SER 4 3 7 2 28.6 -0.8 .
1 10 ARG 7 1 8 1 12.5 -1.6 >sigma
1 11 ASN 6 5 7 4 57.1 0.6 .
1 12 ARG 7 10 9 7 77.8 1.6 >sigma
1 13 ILE 6 9 9 6 66.7 1.1 >sigma
1 14 ARG 7 6 7 4 57.1 0.6 .
1 15 VAL 5 6 11 4 36.4 -0.4 .
1 16 ARG 7 5 10 3 30.0 -0.8 .
1 17 GLN 7 5 7 3 42.9 -0.1 .
1 18 ASP 4 11 9 5 55.6 0.5 .
1 19 LEU 7 17 22 8 36.4 -0.4 .
1 20 ALA 3 18 22 11 50.0 0.2 .
1 21 SER 4 14 13 8 61.5 0.8 .
1 22 LEU 7 32 61 19 31.1 -0.7 .
1 23 PRO 5 31 31 22 71.0 1.3 >sigma
1 24 ALA 3 24 16 13 81.3 1.8 >sigma
1 25 GLU 5 34 23 14 60.9 0.8 .
1 26 LEU 7 42 57 24 42.1 -0.2 .
1 27 ILE 6 54 43 24 55.8 0.5 .
1 28 ASN 6 28 18 14 77.8 1.6 >sigma
1 29 GLN 7 36 25 17 68.0 1.1 >sigma
1 30 ILE 6 34 42 20 47.6 0.1 .
1 31 GLY 3 16 15 10 66.7 1.1 >sigma
1 32 ASN 6 4 5 3 60.0 0.7 .
1 33 ARG 7 8 8 4 50.0 0.2 .
1 34 CYS 4 9 15 4 26.7 -0.9 .
1 35 HIS 6 11 17 6 35.3 -0.5 .
1 36 PRO 5 7 15 6 40.0 -0.3 .
1 37 LYS 7 32 35 15 42.9 -0.1 .
1 38 LEU 7 39 58 18 31.0 -0.7 .
1 39 TYR 6 42 34 20 58.8 0.7 .
1 40 ASP 4 17 13 5 38.5 -0.3 .
1 41 GLU 5 8 7 4 57.1 0.6 .
1 42 GLY 3 17 10 7 70.0 1.2 >sigma
1 43 ASP 4 13 15 7 46.7 0.1 .
1 44 PRO 5 9 25 6 24.0 -1.1 >sigma
1 45 SER 4 13 11 5 45.5 0.0 .
1 46 GLU 5 16 17 6 35.3 -0.5 .
1 47 LYS 7 27 26 12 46.2 0.0 .
1 48 LEU 7 47 51 25 49.0 0.2 .
1 49 GLU 5 26 20 18 90.0 2.2 >sigma
1 50 LEU 7 43 61 27 44.3 -0.0 .
1 51 VAL 5 57 37 27 73.0 1.4 >sigma
1 52 THR 4 15 11 8 72.7 1.4 >sigma
1 53 GLY 3 10 12 6 50.0 0.2 .
1 54 THR 4 32 25 16 64.0 0.9 .
1 55 ASN 6 21 16 9 56.3 0.6 .
1 56 VAL 5 56 41 29 70.7 1.3 >sigma
1 57 TYR 6 50 41 29 70.7 1.3 >sigma
1 58 ILE 6 50 63 34 54.0 0.4 .
1 59 THR 4 17 21 6 28.6 -0.8 .
1 60 ARG 7 25 67 14 20.9 -1.2 >sigma
1 61 ALA 3 20 24 10 41.7 -0.2 .
1 62 GLN 7 33 31 17 54.8 0.5 .
1 63 LEU 7 34 65 22 33.8 -0.6 .
1 64 MET 6 39 49 21 42.9 -0.1 .
1 65 ASN 6 16 15 10 66.7 1.1 >sigma
1 66 CYS 4 20 31 10 32.3 -0.6 .
1 67 HIS 6 22 38 16 42.1 -0.2 .
1 68 VAL 5 28 27 14 51.9 0.3 .
1 69 SER 4 16 22 10 45.5 0.0 .
1 70 ALA 3 32 37 19 51.4 0.3 .
1 71 GLY 3 16 16 7 43.8 -0.1 .
1 72 THR 4 10 11 5 45.5 0.0 .
1 73 ARG 7 13 24 7 29.2 -0.8 .
1 74 HIS 6 14 23 8 34.8 -0.5 .
1 75 LYS 7 9 32 5 15.6 -1.5 >sigma
1 76 VAL 5 35 39 18 46.2 0.0 .
1 77 LEU 7 48 44 27 61.4 0.8 .
1 78 LEU 7 29 45 13 28.9 -0.8 .
1 79 ARG 7 20 33 12 36.4 -0.4 .
1 80 ARG 7 30 34 11 32.4 -0.6 .
1 81 LEU 7 45 59 16 27.1 -0.9 .
1 82 LEU 7 39 52 20 38.5 -0.3 .
1 83 ALA 3 16 16 8 50.0 0.2 .
1 84 SER 4 15 21 11 52.4 0.4 .
1 85 PHE 7 32 44 22 50.0 0.2 .
1 86 PHE 7 57 61 33 54.1 0.4 .
1 87 ASP 4 6 8 4 50.0 0.2 .
1 88 ARG 7 3 8 2 25.0 -1.0 >sigma
1 89 ASN 6 0 9 0 0.0 -2.2 >sigma
1 90 THR 4 12 20 7 35.0 -0.5 .
1 91 LEU 7 25 48 13 27.1 -0.9 .
1 92 ALA 3 7 8 3 37.5 -0.4 .
1 93 ASN 6 14 11 8 72.7 1.4 >sigma
1 94 SER 4 23 21 8 38.1 -0.4 .
1 95 CYS 4 7 6 3 50.0 0.2 .
1 96 GLY 3 11 10 4 40.0 -0.3 .
1 97 THR 4 29 23 16 69.6 1.2 >sigma
1 98 GLY 3 9 8 6 75.0 1.5 >sigma
1 99 ILE 6 11 9 7 77.8 1.6 >sigma
1 100 ARG 7 5 9 4 44.4 -0.0 .
1 101 SER 4 0 9 0 0.0 -2.2 >sigma
1 102 SER 4 0 7 0 0.0 -2.2 >sigma
1 103 THR 4 0 7 0 0.0 -2.2 >sigma
1 104 ASN 6 1 8 1 12.5 -1.6 >sigma
1 105 ASP 4 3 7 2 28.6 -0.8 .
1 106 PRO 5 6 6 4 66.7 1.1 >sigma
1 107 ARG 7 9 7 6 85.7 2.0 >sigma
1 108 ARG 7 18 16 11 68.8 1.2 >sigma
1 109 LYS 7 13 11 7 63.6 0.9 .
1 110 PRO 5 5 8 4 50.0 0.2 .
1 111 LEU 7 36 43 24 55.8 0.5 .
1 112 ASP 4 21 18 12 66.7 1.1 >sigma
1 113 SER 4 19 13 10 76.9 1.6 >sigma
1 114 ARG 7 19 24 11 45.8 0.0 .
1 115 VAL 5 59 48 30 62.5 0.9 .
1 116 LEU 7 43 52 26 50.0 0.2 .
1 117 HIS 6 25 19 7 36.8 -0.4 .
1 118 ALA 3 45 34 25 73.5 1.4 >sigma
1 119 VAL 5 37 54 18 33.3 -0.6 .
1 120 LYS 7 4 38 2 5.3 -2.0 >sigma
1 121 TYR 6 46 26 17 65.4 1.0 >sigma
1 122 TYR 6 40 45 29 64.4 1.0 .
1 123 CYS 4 25 25 13 52.0 0.3 .
1 124 GLN 7 37 33 19 57.6 0.6 .
1 125 ASN 6 18 14 9 64.3 0.9 .
1 126 PHE 7 20 28 12 42.9 -0.1 .
1 127 ALA 3 19 22 11 50.0 0.2 .
1 128 PRO 5 3 6 3 50.0 0.2 .
1 129 ASN 6 7 8 5 62.5 0.9 .
1 130 PHE 7 38 45 22 48.9 0.2 .
1 131 LYS 7 21 26 11 42.3 -0.1 .
1 132 GLU 5 18 35 14 40.0 -0.3 .
1 133 SER 4 11 19 6 31.6 -0.7 .
1 134 GLU 5 32 35 16 45.7 0.0 .
1 135 MET 6 35 54 26 48.1 0.1 .
1 136 ASN 6 16 23 9 39.1 -0.3 .
1 137 ALA 3 15 12 7 58.3 0.7 .
1 138 ILE 6 25 55 14 25.5 -1.0 .
1 139 ALA 3 20 26 12 46.2 0.0 .
1 140 ALA 3 14 13 5 38.5 -0.3 .
1 141 ASP 4 12 12 7 58.3 0.7 .
1 142 MET 6 5 21 4 19.0 -1.3 >sigma
1 143 CYS 4 4 7 4 57.1 0.6 .
1 144 THR 4 10 8 6 75.0 1.5 >sigma
1 145 ASN 6 10 6 4 66.7 1.1 >sigma
1 146 ALA 3 8 6 4 66.7 1.1 >sigma
1 147 ARG 7 9 13 6 46.2 0.0 .
1 148 ARG 7 8 10 7 70.0 1.2 >sigma
1 149 VAL 5 8 16 6 37.5 -0.4 .
1 150 VAL 5 4 11 4 36.4 -0.4 .
1 151 ARG 7 3 8 3 37.5 -0.4 .
1 152 LYS 7 2 8 2 25.0 -1.0 >sigma
1 153 SER 4 6 7 3 42.9 -0.1 .
1 154 TRP 10 13 11 6 54.5 0.5 .
1 155 MET 6 8 6 4 66.7 1.1 >sigma
1 156 PRO 5 13 13 7 53.8 0.4 .
1 157 LYS 7 1 7 1 14.3 -1.5 >sigma
1 158 VAL 5 0 8 0 0.0 -2.2 >sigma
1 159 LYS 7 0 8 0 0.0 -2.2 >sigma
1 160 VAL 5 2 8 2 25.0 -1.0 >sigma
1 161 LEU 7 2 8 2 25.0 -1.0 >sigma
1 162 LYS 7 0 9 0 0.0 -2.2 >sigma
1 163 ALA 3 1 7 1 14.3 -1.5 >sigma
1 164 GLU 5 1 2 1 50.0 0.2 .
stop_
save_
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