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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635164 |
5z4f   |
cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_5z4f
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 20
_NOE_completeness_stats.Residue_count 159
_NOE_completeness_stats.Total_atom_count 2460
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 846
_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 38.4
_NOE_completeness_stats.Constraint_unexpanded_count 2282
_NOE_completeness_stats.Constraint_count 2286
_NOE_completeness_stats.Constraint_exp_unfiltered_count 2001
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 0
_NOE_completeness_stats.Constraint_intraresidue_count 629
_NOE_completeness_stats.Constraint_surplus_count 61
_NOE_completeness_stats.Constraint_observed_count 1596
_NOE_completeness_stats.Constraint_expected_count 1965
_NOE_completeness_stats.Constraint_matched_count 755
_NOE_completeness_stats.Constraint_unmatched_count 841
_NOE_completeness_stats.Constraint_exp_nonobs_count 1210
_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 645 656 414 63.1 1.0 >sigma
medium-range 348 397 120 30.2 -0.4 .
long-range 603 912 221 24.2 -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 21 10 0 1 0 6 0 0 3 0 . 0 47.6 47.6
shell 2.00 2.50 253 169 0 58 0 65 0 0 39 0 . 7 66.8 65.3
shell 2.50 3.00 367 164 0 39 0 66 0 0 54 0 . 5 44.7 53.5
shell 3.00 3.50 481 177 0 0 0 89 0 0 85 0 . 3 36.8 46.3
shell 3.50 4.00 843 235 0 0 0 51 0 0 171 0 . 13 27.9 38.4
shell 4.00 4.50 1407 281 0 0 0 0 0 0 250 0 . 31 20.0 30.7
shell 4.50 5.00 1788 167 0 0 0 0 0 0 138 0 . 29 9.3 23.3
shell 5.00 5.50 2304 123 0 0 0 0 0 0 55 0 . 68 5.3 17.8
shell 5.50 6.00 2565 68 0 0 0 0 0 0 9 0 . 59 2.7 13.9
shell 6.00 6.50 2943 68 0 0 0 0 0 0 0 0 . 68 2.3 11.3
shell 6.50 7.00 3376 46 0 0 0 0 0 0 0 0 . 46 1.4 9.2
shell 7.00 7.50 3477 34 0 0 0 0 0 0 0 0 . 34 1.0 7.8
shell 7.50 8.00 3968 16 0 0 0 0 0 0 0 0 . 16 0.4 6.5
shell 8.00 8.50 4443 16 0 0 0 0 0 0 0 0 . 16 0.4 5.6
shell 8.50 9.00 4724 9 0 0 0 0 0 0 0 0 . 9 0.2 4.8
sums . . 32960 1583 0 98 0 277 0 0 804 0 . 404 . .
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 3 MET 6 0 13 0 0.0 -2.0 >sigma
1 4 PRO 5 16 17 4 23.5 -0.8 .
1 5 GLU 5 9 14 3 21.4 -0.9 .
1 6 GLU 5 7 25 3 12.0 -1.4 >sigma
1 7 ILE 6 55 52 20 38.5 -0.0 .
1 8 PRO 5 8 17 5 29.4 -0.5 .
1 9 ASP 4 16 21 9 42.9 0.2 .
1 10 VAL 5 14 24 5 20.8 -0.9 .
1 11 ARG 7 16 20 9 45.0 0.3 .
1 12 LYS 7 11 17 6 35.3 -0.2 .
1 13 SER 4 24 15 15 100.0 3.0 >sigma
1 14 VAL 5 13 25 7 28.0 -0.6 .
1 15 VAL 5 20 22 9 40.9 0.1 .
1 16 VAL 5 27 40 18 45.0 0.3 .
1 17 ALA 3 17 14 11 78.6 2.0 >sigma
1 18 ALA 3 31 26 14 53.8 0.7 .
1 19 SER 4 14 22 6 27.3 -0.6 .
1 20 VAL 5 39 50 19 38.0 -0.1 .
1 21 GLU 5 20 17 13 76.5 1.9 >sigma
1 22 HIS 6 40 35 22 62.9 1.2 >sigma
1 23 CYS 4 43 27 18 66.7 1.4 >sigma
1 24 PHE 7 46 40 15 37.5 -0.1 .
1 25 GLU 5 27 19 15 78.9 2.0 >sigma
1 26 VAL 5 40 53 24 45.3 0.3 .
1 27 PHE 7 45 42 16 38.1 -0.1 .
1 28 THR 4 38 27 16 59.3 1.0 >sigma
1 29 SER 4 15 15 8 53.3 0.7 .
1 30 ARG 7 16 37 7 18.9 -1.0 >sigma
1 31 PRO 5 15 37 8 21.6 -0.9 .
1 32 ALA 3 16 25 10 40.0 0.0 .
1 33 ASP 4 11 21 8 38.1 -0.1 .
1 34 TRP 10 40 43 9 20.9 -0.9 .
1 35 TRP 10 8 7 2 28.6 -0.5 .
1 36 PRO 5 0 8 0 0.0 -2.0 >sigma
1 37 PRO 5 0 8 0 0.0 -2.0 >sigma
1 38 SER 4 0 7 0 0.0 -2.0 >sigma
1 39 HIS 6 0 7 0 0.0 -2.0 >sigma
1 40 VAL 5 0 7 0 0.0 -2.0 >sigma
1 41 LEU 7 0 8 0 0.0 -2.0 >sigma
1 42 VAL 5 13 23 4 17.4 -1.1 >sigma
1 43 LYS 7 6 13 6 46.2 0.4 .
1 44 LYS 7 13 19 6 31.6 -0.4 .
1 45 GLU 5 14 19 9 47.4 0.4 .
1 46 ARG 7 21 30 5 16.7 -1.1 >sigma
1 47 ALA 3 19 21 10 47.6 0.4 .
1 48 GLY 3 21 17 9 52.9 0.7 .
1 49 LEU 7 40 42 16 38.1 -0.1 .
1 50 ALA 3 20 21 11 52.4 0.7 .
1 51 PHE 7 39 50 13 26.0 -0.7 .
1 52 GLU 5 12 19 4 21.1 -0.9 .
1 53 PRO 5 8 11 3 27.3 -0.6 .
1 54 PHE 7 29 38 11 28.9 -0.5 .
1 55 VAL 5 31 23 14 60.9 1.1 >sigma
1 56 GLY 3 11 20 7 35.0 -0.2 .
1 57 GLY 3 20 28 10 35.7 -0.2 .
1 58 ARG 7 25 38 9 23.7 -0.8 .
1 59 TYR 6 31 37 12 32.4 -0.3 .
1 60 TYR 6 46 42 19 45.2 0.3 .
1 61 GLU 5 20 23 7 30.4 -0.4 .
1 62 TRP 10 42 42 15 35.7 -0.2 .
1 63 ASP 4 17 25 9 36.0 -0.2 .
1 64 ILE 6 26 30 14 46.7 0.4 .
1 65 ASP 4 12 12 8 66.7 1.4 >sigma
1 66 GLY 3 10 15 6 40.0 0.0 .
1 67 THR 4 12 10 5 50.0 0.5 .
1 68 GLU 5 20 26 9 34.6 -0.2 .
1 69 ILE 6 23 20 11 55.0 0.8 .
1 70 VAL 5 20 37 13 35.1 -0.2 .
1 71 TRP 10 11 25 2 8.0 -1.6 >sigma
1 72 GLY 3 10 16 5 31.3 -0.4 .
1 73 ARG 7 22 54 9 16.7 -1.1 >sigma
1 74 ILE 6 46 59 18 30.5 -0.4 .
1 75 LEU 7 32 50 16 32.0 -0.4 .
1 76 GLU 5 23 27 14 51.9 0.6 .
1 77 TRP 10 20 21 8 38.1 -0.1 .
1 78 ASP 4 8 15 4 26.7 -0.6 .
1 79 PRO 5 0 11 0 0.0 -2.0 >sigma
1 80 PRO 5 0 8 0 0.0 -2.0 >sigma
1 81 HIS 6 9 13 3 23.1 -0.8 .
1 82 ARG 7 21 30 11 36.7 -0.1 .
1 83 LEU 7 35 40 12 30.0 -0.5 .
1 84 ALA 3 24 23 14 60.9 1.1 >sigma
1 85 MET 6 30 49 16 32.7 -0.3 .
1 86 THR 4 18 45 11 24.4 -0.7 .
1 87 TRP 10 11 22 6 27.3 -0.6 .
1 88 ARG 7 2 41 2 4.9 -1.7 >sigma
1 89 ILE 6 14 38 5 13.2 -1.3 >sigma
1 90 ASP 4 11 22 8 36.4 -0.1 .
1 91 GLY 3 7 9 6 66.7 1.4 >sigma
1 92 HIS 6 10 15 5 33.3 -0.3 .
1 93 TRP 10 15 43 1 2.3 -1.8 >sigma
1 94 GLN 7 13 22 7 31.8 -0.4 .
1 95 SER 4 12 10 6 60.0 1.0 >sigma
1 96 VAL 5 12 16 6 37.5 -0.1 .
1 97 PRO 5 6 11 5 45.5 0.3 .
1 98 ASP 4 12 10 7 70.0 1.5 >sigma
1 99 ASP 4 14 18 8 44.4 0.3 .
1 100 ASP 4 14 9 9 100.0 3.0 >sigma
1 101 ARG 7 19 30 11 36.7 -0.1 .
1 102 ALA 3 19 15 8 53.3 0.7 .
1 103 SER 4 8 14 5 35.7 -0.2 .
1 104 GLU 5 10 21 7 33.3 -0.3 .
1 105 ILE 6 32 47 16 34.0 -0.3 .
1 106 GLU 5 22 17 11 64.7 1.3 >sigma
1 107 VAL 5 37 45 19 42.2 0.2 .
1 108 ASP 4 26 23 12 52.2 0.7 .
1 109 PHE 7 43 61 21 34.4 -0.2 .
1 110 VAL 5 26 28 13 46.4 0.4 .
1 111 PRO 5 23 27 11 40.7 0.1 .
1 112 ASN 6 24 17 7 41.2 0.1 .
1 113 GLY 3 9 5 1 20.0 -1.0 .
1 114 SER 4 1 4 0 0.0 -2.0 >sigma
1 115 GLY 3 5 10 4 40.0 0.0 .
1 116 GLY 3 20 17 9 52.9 0.7 .
1 117 THR 4 32 37 19 51.4 0.6 .
1 118 ARG 7 30 31 14 45.2 0.3 .
1 119 VAL 5 34 40 20 50.0 0.5 .
1 120 GLU 5 30 21 16 76.2 1.9 >sigma
1 121 LEU 7 30 31 14 45.2 0.3 .
1 122 ALA 3 27 26 17 65.4 1.3 >sigma
1 123 HIS 6 16 38 8 21.1 -0.9 .
1 124 VAL 5 29 37 19 51.4 0.6 .
1 125 LYS 7 17 29 9 31.0 -0.4 .
1 126 LEU 7 31 33 13 39.4 0.0 .
1 127 HIS 6 24 29 9 31.0 -0.4 .
1 128 ARG 7 20 17 9 52.9 0.7 .
1 129 HIS 6 34 37 13 35.1 -0.2 .
1 130 GLY 3 7 12 3 25.0 -0.7 .
1 131 ASP 4 5 7 3 42.9 0.2 .
1 132 GLY 3 6 13 6 46.2 0.4 .
1 133 ALA 3 33 28 18 64.3 1.3 >sigma
1 134 TRP 10 48 48 21 43.8 0.2 .
1 135 ASN 6 25 20 14 70.0 1.5 >sigma
1 136 ILE 6 38 46 18 39.1 0.0 .
1 137 HIS 6 46 31 17 54.8 0.8 .
1 138 LYS 7 24 27 14 51.9 0.6 .
1 139 ALA 3 29 30 15 50.0 0.5 .
1 140 LEU 7 25 30 11 36.7 -0.1 .
1 141 ASP 4 23 15 10 66.7 1.4 >sigma
1 142 GLY 3 8 11 6 54.5 0.8 .
1 143 PRO 5 10 15 6 40.0 0.0 .
1 144 SER 4 6 7 2 28.6 -0.5 .
1 145 PRO 5 7 11 3 27.3 -0.6 .
1 146 GLY 3 13 11 8 72.7 1.7 >sigma
1 147 GLU 5 9 19 6 31.6 -0.4 .
1 148 THR 4 18 26 10 38.5 -0.0 .
1 149 LEU 7 33 51 17 33.3 -0.3 .
1 150 ALA 3 29 22 16 72.7 1.7 >sigma
1 151 ARG 7 24 37 11 29.7 -0.5 .
1 152 PHE 7 42 61 14 23.0 -0.8 .
1 153 ALA 3 39 32 21 65.6 1.3 >sigma
1 154 ASN 6 32 16 14 87.5 2.4 >sigma
1 155 VAL 5 34 30 13 43.3 0.2 .
1 156 ILE 6 61 40 25 62.5 1.2 >sigma
stop_
save_
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