NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
|
|
395176 |
1rot   |
cing | recoord | 4-filtered-FRED | Wattos | check | completeness | distance |
data_1rot
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 1
_NOE_completeness_stats.Residue_count 149
_NOE_completeness_stats.Total_atom_count 1832
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 619
_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 34.0
_NOE_completeness_stats.Constraint_unexpanded_count 1250
_NOE_completeness_stats.Constraint_count 1250
_NOE_completeness_stats.Constraint_exp_unfiltered_count 1841
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 96
_NOE_completeness_stats.Constraint_intraresidue_count 265
_NOE_completeness_stats.Constraint_surplus_count 13
_NOE_completeness_stats.Constraint_observed_count 876
_NOE_completeness_stats.Constraint_expected_count 1828
_NOE_completeness_stats.Constraint_matched_count 621
_NOE_completeness_stats.Constraint_unmatched_count 255
_NOE_completeness_stats.Constraint_exp_nonobs_count 1207
_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 352 499 259 51.9 1.0 >sigma
medium-range 157 314 91 29.0 -0.4 .
long-range 367 1015 271 26.7 -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 22 13 0 12 0 1 0 0 0 0 . 0 59.1 59.1
shell 2.00 2.50 268 117 0 103 0 13 0 0 1 0 . 0 43.7 44.8
shell 2.50 3.00 368 177 0 88 0 78 0 0 11 0 . 0 48.1 46.7
shell 3.00 3.50 426 132 0 29 1 68 0 0 34 0 . 0 31.0 40.5
shell 3.50 4.00 744 182 0 13 0 118 0 0 51 0 . 0 24.5 34.0
shell 4.00 4.50 1041 124 0 5 0 22 0 0 97 0 . 0 11.9 26.0
shell 4.50 5.00 1527 82 0 0 0 5 0 0 77 0 . 0 5.4 18.8
shell 5.00 5.50 1750 47 0 0 0 3 0 0 44 0 . 0 2.7 14.2
shell 5.50 6.00 1945 2 0 0 0 0 0 0 2 0 . 0 0.1 10.8
shell 6.00 6.50 2213 0 0 0 0 0 0 0 0 0 . 0 0.0 8.5
shell 6.50 7.00 2459 0 0 0 0 0 0 0 0 0 . 0 0.0 6.9
shell 7.00 7.50 2741 0 0 0 0 0 0 0 0 0 . 0 0.0 5.7
shell 7.50 8.00 2959 0 0 0 0 0 0 0 0 0 . 0 0.0 4.7
shell 8.00 8.50 3139 0 0 0 0 0 0 0 0 0 . 0 0.0 4.1
shell 8.50 9.00 3248 0 0 0 0 0 0 0 0 0 . 0 0.0 3.5
sums . . 24850 876 0 250 1 308 0 0 317 0 . 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 21 GLY 3 4 14 3 21.4 -0.7 .
1 22 VAL 5 10 22 8 36.4 0.2 .
1 23 ASP 4 10 19 7 36.8 0.3 .
1 24 ILE 6 8 39 4 10.3 -1.5 >sigma
1 25 SER 4 12 24 7 29.2 -0.2 .
1 26 PRO 5 3 12 1 8.3 -1.6 >sigma
1 27 LYS 7 8 30 3 10.0 -1.5 >sigma
1 28 GLN 7 2 23 1 4.3 -1.8 >sigma
1 29 ASP 4 4 11 2 18.2 -1.0 .
1 30 GLU 5 14 23 4 17.4 -1.0 >sigma
1 31 GLY 3 15 24 8 33.3 0.0 .
1 32 VAL 5 27 56 15 26.8 -0.4 .
1 33 LEU 7 11 30 9 30.0 -0.2 .
1 34 LYS 7 13 51 8 15.7 -1.1 >sigma
1 35 VAL 5 8 28 5 17.9 -1.0 .
1 36 ILE 6 14 37 10 27.0 -0.4 .
1 37 LYS 7 12 28 8 28.6 -0.3 .
1 38 ARG 7 10 40 10 25.0 -0.5 .
1 39 GLU 5 10 17 10 58.8 1.7 >sigma
1 40 GLY 3 11 20 7 35.0 0.1 .
1 41 THR 4 9 17 7 41.2 0.5 .
1 42 GLY 3 5 17 5 29.4 -0.2 .
1 43 THR 4 5 12 3 25.0 -0.5 .
1 44 GLU 5 3 14 2 14.3 -1.2 >sigma
1 45 THR 4 12 25 8 32.0 -0.1 .
1 46 PRO 5 3 43 2 4.7 -1.8 >sigma
1 47 MET 6 11 21 7 33.3 0.0 .
1 48 ILE 6 13 27 9 33.3 0.0 .
1 49 GLY 3 10 22 7 31.8 -0.1 .
1 50 ASP 4 12 29 8 27.6 -0.3 .
1 51 ARG 7 8 30 4 13.3 -1.3 >sigma
1 52 VAL 5 26 56 18 32.1 -0.1 .
1 53 PHE 7 24 37 16 43.2 0.7 .
1 54 VAL 5 24 48 18 37.5 0.3 .
1 55 HIS 6 19 44 14 31.8 -0.1 .
1 56 TYR 6 41 59 31 52.5 1.3 >sigma
1 57 THR 4 27 36 20 55.6 1.5 >sigma
1 58 GLY 3 13 24 10 41.7 0.6 .
1 59 TRP 10 43 55 29 52.7 1.3 >sigma
1 60 LEU 7 18 58 16 27.6 -0.3 .
1 61 LEU 7 11 37 8 21.6 -0.7 .
1 62 ASP 4 6 16 5 31.3 -0.1 .
1 63 GLY 3 9 11 5 45.5 0.8 .
1 64 THR 4 9 18 5 27.8 -0.3 .
1 65 LYS 7 12 28 9 32.1 -0.1 .
1 66 PHE 7 23 48 18 37.5 0.3 .
1 67 ASP 4 17 14 11 78.6 2.9 >sigma
1 68 SER 4 13 25 6 24.0 -0.6 .
1 69 SER 4 5 28 3 10.7 -1.4 >sigma
1 70 LEU 7 15 27 11 40.7 0.5 .
1 71 ASP 4 8 11 5 45.5 0.8 .
1 72 ARG 7 7 26 3 11.5 -1.4 >sigma
1 73 LYS 7 7 7 5 71.4 2.5 >sigma
1 74 ASP 4 10 11 6 54.5 1.4 >sigma
1 75 LYS 7 7 23 5 21.7 -0.7 .
1 76 PHE 7 23 40 14 35.0 0.1 .
1 77 SER 4 15 24 10 41.7 0.6 .
1 78 PHE 7 46 63 38 60.3 1.8 >sigma
1 79 ASP 4 12 22 7 31.8 -0.1 .
1 80 LEU 7 37 63 20 31.7 -0.1 .
1 81 GLY 3 12 17 7 41.2 0.5 .
1 82 LYS 7 11 25 10 40.0 0.5 .
1 83 GLY 3 10 11 6 54.5 1.4 >sigma
1 84 GLU 5 10 24 8 33.3 0.0 .
1 85 VAL 5 37 43 31 72.1 2.5 >sigma
1 86 ILE 6 37 52 27 51.9 1.2 >sigma
1 87 LYS 7 12 35 10 28.6 -0.3 .
1 88 ALA 3 27 41 21 51.2 1.2 >sigma
1 89 TRP 10 58 76 51 67.1 2.2 >sigma
1 90 ASP 4 26 28 20 71.4 2.5 >sigma
1 91 ILE 6 18 36 13 36.1 0.2 .
1 92 ALA 3 17 32 15 46.9 0.9 .
1 93 VAL 5 26 55 17 30.9 -0.1 .
1 94 ALA 3 18 22 13 59.1 1.7 >sigma
1 95 THR 4 10 18 5 27.8 -0.3 .
1 96 MET 6 9 39 4 10.3 -1.5 >sigma
1 97 LYS 7 11 32 8 25.0 -0.5 .
1 98 VAL 5 17 37 11 29.7 -0.2 .
1 99 GLY 3 9 17 6 35.3 0.2 .
1 100 GLU 5 12 28 4 14.3 -1.2 >sigma
1 101 LEU 7 13 61 10 16.4 -1.1 >sigma
1 102 CYS 4 14 29 11 37.9 0.3 .
1 103 ARG 7 16 37 13 35.1 0.1 .
1 104 ILE 6 27 58 22 37.9 0.3 .
1 105 THR 4 12 24 9 37.5 0.3 .
1 106 CYS 4 13 28 9 32.1 -0.1 .
1 107 LYS 7 14 35 7 20.0 -0.8 .
1 108 PRO 5 8 33 7 21.2 -0.8 .
1 109 GLU 5 9 26 8 30.8 -0.1 .
1 110 TYR 6 36 58 21 36.2 0.2 .
1 111 ALA 3 21 36 17 47.2 0.9 .
1 112 TYR 6 29 42 21 50.0 1.1 >sigma
1 113 GLY 3 5 20 4 20.0 -0.8 .
1 114 SER 4 1 9 0 0.0 -2.1 >sigma
1 115 ALA 3 3 9 3 33.3 0.0 .
1 116 GLY 3 9 20 7 35.0 0.1 .
1 117 SER 4 17 28 14 50.0 1.1 >sigma
1 118 PRO 5 2 6 1 16.7 -1.1 >sigma
1 119 PRO 5 2 15 2 13.3 -1.3 >sigma
1 120 LYS 7 6 20 5 25.0 -0.5 .
1 121 ILE 6 23 54 20 37.0 0.3 .
1 122 PRO 5 2 16 2 12.5 -1.3 >sigma
1 123 PRO 5 1 15 1 6.7 -1.7 >sigma
1 124 ASN 6 2 14 2 14.3 -1.2 >sigma
1 125 ALA 3 7 21 7 33.3 0.0 .
1 126 THR 4 8 27 7 25.9 -0.5 .
1 127 LEU 7 18 53 14 26.4 -0.4 .
1 128 VAL 5 16 30 9 30.0 -0.2 .
1 129 PHE 7 41 64 28 43.8 0.7 .
1 130 GLU 5 22 40 18 45.0 0.8 .
1 131 VAL 5 26 48 23 47.9 1.0 .
1 132 GLU 5 13 33 10 30.3 -0.2 .
1 133 LEU 7 18 58 12 20.7 -0.8 .
1 134 PHE 7 17 36 9 25.0 -0.5 .
1 135 GLU 5 15 27 9 33.3 0.0 .
1 136 PHE 7 38 65 24 36.9 0.3 .
1 137 LYS 7 11 22 7 31.8 -0.1 .
1 138 GLY 3 6 7 4 57.1 1.6 >sigma
stop_
save_
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