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 |
|
|
306559 |
1p7m   |
cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_1p7m
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 25
_NOE_completeness_stats.Residue_count 189
_NOE_completeness_stats.Total_atom_count 2940
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 1028
_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 41.3
_NOE_completeness_stats.Constraint_unexpanded_count 2159
_NOE_completeness_stats.Constraint_count 2177
_NOE_completeness_stats.Constraint_exp_unfiltered_count 2395
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 122
_NOE_completeness_stats.Constraint_intraresidue_count 334
_NOE_completeness_stats.Constraint_surplus_count 7
_NOE_completeness_stats.Constraint_observed_count 1714
_NOE_completeness_stats.Constraint_expected_count 2391
_NOE_completeness_stats.Constraint_matched_count 987
_NOE_completeness_stats.Constraint_unmatched_count 727
_NOE_completeness_stats.Constraint_exp_nonobs_count 1404
_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 698 879 517 58.8 1.0 .
medium-range 591 716 260 36.3 -0.2 .
long-range 425 796 210 26.4 -0.8 .
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 3 3 0 0 0 1 0 0 2 0 . 0 100.0 100.0
shell 2.00 2.50 139 98 0 26 10 26 0 0 36 0 . 0 70.5 71.1
shell 2.50 3.00 455 287 0 77 31 100 0 0 79 0 . 0 63.1 65.0
shell 3.00 3.50 685 277 0 3 21 93 0 0 160 0 . 0 40.4 51.9
shell 3.50 4.00 1109 322 0 0 4 83 0 0 235 0 . 0 29.0 41.3
shell 4.00 4.50 1657 326 0 0 3 0 0 0 322 0 . 1 19.7 32.4
shell 4.50 5.00 2450 247 0 0 0 0 0 0 247 0 . 0 10.1 24.0
shell 5.00 5.50 3130 128 0 0 0 0 0 0 128 0 . 0 4.1 17.5
shell 5.50 6.00 3507 19 0 0 0 0 0 0 19 0 . 0 0.5 13.0
shell 6.00 6.50 3785 5 0 0 0 0 0 0 5 0 . 0 0.1 10.1
shell 6.50 7.00 4152 2 0 0 0 0 0 0 2 0 . 0 0.0 8.1
shell 7.00 7.50 4472 0 0 0 0 0 0 0 0 0 . 0 0.0 6.7
shell 7.50 8.00 5012 0 0 0 0 0 0 0 0 0 . 0 0.0 5.6
shell 8.00 8.50 5566 0 0 0 0 0 0 0 0 0 . 0 0.0 4.7
shell 8.50 9.00 5928 0 0 0 0 0 0 0 0 0 . 0 0.0 4.1
sums . . 42050 1714 0 106 69 303 0 0 1,235 0 . 1 . .
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 5 9 2 22.2 -1.4 >sigma
1 2 GLU 5 6 10 5 50.0 0.4 .
1 3 ARG 7 12 22 8 36.4 -0.5 .
1 4 CYS 4 13 22 8 36.4 -0.5 .
1 5 GLY 3 9 13 7 53.8 0.6 .
1 6 TRP 10 13 20 6 30.0 -0.9 .
1 7 VAL 5 17 48 9 18.8 -1.6 >sigma
1 8 SER 4 2 11 2 18.2 -1.7 >sigma
1 9 GLN 7 7 14 5 35.7 -0.5 .
1 10 ASP 4 5 11 4 36.4 -0.5 .
1 11 PRO 5 10 15 9 60.0 1.0 .
1 12 LEU 7 23 28 16 57.1 0.8 .
1 13 TYR 6 19 40 10 25.0 -1.2 >sigma
1 14 ILE 6 25 31 17 54.8 0.7 .
1 15 ALA 3 13 15 10 66.7 1.4 >sigma
1 16 TYR 6 17 41 9 22.0 -1.4 >sigma
1 17 HIS 6 12 31 6 19.4 -1.6 >sigma
1 18 ASP 4 9 12 7 58.3 0.9 .
1 19 ASN 6 18 19 8 42.1 -0.1 .
1 20 GLU 5 14 21 8 38.1 -0.4 .
1 21 TRP 10 20 37 9 24.3 -1.3 >sigma
1 22 GLY 3 12 15 7 46.7 0.1 .
1 23 VAL 5 11 14 5 35.7 -0.5 .
1 24 PRO 5 6 20 4 20.0 -1.5 >sigma
1 25 GLU 5 15 16 5 31.3 -0.8 .
1 26 THR 4 16 27 5 18.5 -1.6 >sigma
1 27 ASP 4 17 21 8 38.1 -0.4 .
1 28 SER 4 18 28 13 46.4 0.1 .
1 29 LYS 7 19 19 13 68.4 1.5 >sigma
1 30 LYS 7 19 28 12 42.9 -0.1 .
1 31 LEU 7 38 46 12 26.1 -1.2 >sigma
1 32 PHE 7 20 36 9 25.0 -1.2 >sigma
1 33 GLU 5 14 18 10 55.6 0.7 .
1 34 MET 6 17 32 12 37.5 -0.4 .
1 35 ILE 6 25 46 15 32.6 -0.7 .
1 36 CYS 4 11 18 9 50.0 0.4 .
1 37 LEU 7 22 35 10 28.6 -1.0 >sigma
1 38 GLU 5 11 35 5 14.3 -1.9 >sigma
1 39 GLY 3 15 19 8 42.1 -0.1 .
1 40 GLN 7 10 19 5 26.3 -1.1 >sigma
1 41 GLN 7 17 22 8 36.4 -0.5 .
1 42 ALA 3 16 17 10 58.8 0.9 .
1 43 GLY 3 6 6 5 83.3 2.5 >sigma
1 44 LEU 7 18 23 12 52.2 0.5 .
1 45 SER 4 16 18 9 50.0 0.4 .
1 46 TRP 10 16 40 6 15.0 -1.9 >sigma
1 47 ILE 6 35 50 21 42.0 -0.2 .
1 48 THR 4 28 31 17 54.8 0.7 .
1 49 VAL 5 30 35 14 40.0 -0.3 .
1 50 LEU 7 32 50 16 32.0 -0.8 .
1 51 LYS 7 26 35 17 48.6 0.3 .
1 52 LYS 7 18 38 10 26.3 -1.1 >sigma
1 53 ARG 7 17 53 11 20.8 -1.5 >sigma
1 54 GLU 5 12 15 9 60.0 1.0 .
1 55 ASN 6 14 21 14 66.7 1.4 >sigma
1 56 TYR 6 22 34 16 47.1 0.2 .
1 57 ARG 7 9 22 7 31.8 -0.8 .
1 58 ALA 3 14 13 7 53.8 0.6 .
1 59 CYS 4 15 25 10 40.0 -0.3 .
1 60 PHE 7 23 47 13 27.7 -1.1 >sigma
1 61 HIS 6 10 14 6 42.9 -0.1 .
1 62 GLN 7 9 12 7 58.3 0.9 .
1 63 PHE 7 12 9 7 77.8 2.1 >sigma
1 64 ASP 4 12 18 7 38.9 -0.3 .
1 65 PRO 5 8 19 6 31.6 -0.8 .
1 66 VAL 5 27 31 17 54.8 0.7 .
1 67 LYS 7 22 28 13 46.4 0.1 .
1 68 VAL 5 38 38 19 50.0 0.4 .
1 69 ALA 3 35 36 24 66.7 1.4 >sigma
1 70 ALA 3 20 19 12 63.2 1.2 >sigma
1 71 MET 6 23 41 12 29.3 -1.0 .
1 72 GLN 7 12 15 6 40.0 -0.3 .
1 73 GLU 5 16 21 9 42.9 -0.1 .
1 74 GLU 5 17 15 9 60.0 1.0 .
1 75 ASP 4 18 27 11 40.7 -0.2 .
1 76 VAL 5 39 46 22 47.8 0.2 .
1 77 GLU 5 20 18 12 66.7 1.4 >sigma
1 78 ARG 7 16 25 9 36.0 -0.5 .
1 79 LEU 7 38 52 19 36.5 -0.5 .
1 80 VAL 5 29 27 15 55.6 0.7 .
1 81 GLN 7 14 19 10 52.6 0.5 .
1 82 ASP 4 23 15 12 80.0 2.3 >sigma
1 83 ALA 3 14 11 6 54.5 0.6 .
1 84 GLY 3 10 12 8 66.7 1.4 >sigma
1 85 ILE 6 34 43 15 34.9 -0.6 .
1 86 ILE 6 15 28 9 32.1 -0.8 .
1 87 ARG 7 11 10 6 60.0 1.0 .
1 88 HIS 6 14 16 8 50.0 0.4 .
1 89 ARG 7 19 24 16 66.7 1.4 >sigma
1 90 GLY 3 13 13 8 61.5 1.1 >sigma
1 91 LYS 7 10 19 7 36.8 -0.5 .
1 92 ILE 6 30 52 21 40.4 -0.3 .
1 93 GLN 7 24 29 17 58.6 0.9 .
1 94 ALA 3 22 27 13 48.1 0.2 .
1 95 ILE 6 29 33 14 42.4 -0.1 .
1 96 ILE 6 41 50 22 44.0 -0.0 .
1 97 GLY 3 14 14 7 50.0 0.4 .
1 98 ASN 6 24 32 11 34.4 -0.6 .
1 99 ALA 3 27 30 12 40.0 -0.3 .
1 100 ARG 7 29 33 16 48.5 0.3 .
1 101 ALA 3 25 26 12 46.2 0.1 .
1 102 TYR 6 33 46 19 41.3 -0.2 .
1 103 LEU 7 31 34 14 41.2 -0.2 .
1 104 GLN 7 21 21 12 57.1 0.8 .
1 105 MET 6 32 38 16 42.1 -0.1 .
1 106 GLU 5 22 20 12 60.0 1.0 .
1 107 GLN 7 14 16 11 68.8 1.5 >sigma
1 108 ASN 6 11 19 11 57.9 0.9 .
1 109 GLY 3 8 11 6 54.5 0.6 .
1 110 GLU 5 7 17 6 35.3 -0.6 .
1 111 PRO 5 8 20 4 20.0 -1.5 >sigma
1 112 PHE 7 25 52 15 28.8 -1.0 .
1 113 ALA 3 35 30 19 63.3 1.2 >sigma
1 114 ASP 4 21 18 8 44.4 0.0 .
1 115 PHE 7 31 50 21 42.0 -0.2 .
1 116 VAL 5 38 49 22 44.9 0.0 .
1 117 TRP 10 47 50 23 46.0 0.1 .
1 118 SER 4 14 16 10 62.5 1.2 >sigma
1 119 PHE 7 34 33 21 63.6 1.2 >sigma
1 120 VAL 5 28 38 18 47.4 0.2 .
1 121 ASN 6 11 12 8 66.7 1.4 >sigma
1 122 HIS 6 13 15 8 53.3 0.6 .
1 123 GLN 7 14 14 8 57.1 0.8 .
1 124 PRO 5 7 11 4 36.4 -0.5 .
1 125 GLN 7 17 21 10 47.6 0.2 .
1 126 MET 6 11 14 6 42.9 -0.1 .
1 127 THR 4 21 24 9 37.5 -0.4 .
1 128 GLN 7 12 12 5 41.7 -0.2 .
1 129 ALA 3 24 27 14 51.9 0.5 .
1 130 THR 4 20 21 13 61.9 1.1 >sigma
1 131 THR 4 25 23 16 69.6 1.6 >sigma
1 132 LEU 7 22 26 13 50.0 0.4 .
1 133 SER 4 9 10 6 60.0 1.0 .
1 134 GLU 5 23 25 15 60.0 1.0 .
1 135 ILE 6 23 32 11 34.4 -0.6 .
1 136 PRO 5 17 18 9 50.0 0.4 .
1 137 THR 4 13 18 7 38.9 -0.3 .
1 138 SER 4 13 14 8 57.1 0.8 .
1 139 THR 4 28 18 12 66.7 1.4 >sigma
1 140 PRO 5 9 11 6 54.5 0.6 .
1 141 ALA 3 26 24 16 66.7 1.4 >sigma
1 142 SER 4 21 34 13 38.2 -0.4 .
1 143 ASP 4 16 17 12 70.6 1.7 >sigma
1 144 ALA 3 23 26 15 57.7 0.8 .
1 145 LEU 7 40 54 19 35.2 -0.6 .
1 146 SER 4 16 23 7 30.4 -0.9 .
1 147 LYS 7 15 24 11 45.8 0.1 .
1 148 ALA 3 25 28 18 64.3 1.3 >sigma
1 149 LEU 7 32 60 18 30.0 -0.9 .
1 150 LYS 7 26 24 18 75.0 1.9 >sigma
1 151 LYS 7 18 18 10 55.6 0.7 .
1 152 ARG 7 16 32 10 31.3 -0.8 .
1 153 GLY 3 11 9 7 77.8 2.1 >sigma
1 154 PHE 7 22 66 13 19.7 -1.6 >sigma
1 155 LYS 7 19 25 11 44.0 -0.0 .
1 156 PHE 7 17 24 11 45.8 0.1 .
1 157 VAL 5 31 44 18 40.9 -0.2 .
1 158 GLY 3 13 15 8 53.3 0.6 .
1 159 THR 4 8 14 5 35.7 -0.5 .
1 160 THR 4 18 19 11 57.9 0.9 .
1 161 ILE 6 40 52 23 44.2 -0.0 .
1 162 CYS 4 22 29 11 37.9 -0.4 .
1 163 TYR 6 23 40 14 35.0 -0.6 .
1 164 SER 4 16 21 9 42.9 -0.1 .
1 165 PHE 7 18 52 9 17.3 -1.7 >sigma
1 166 MET 6 24 47 13 27.7 -1.1 >sigma
1 167 GLN 7 15 25 9 36.0 -0.5 .
1 168 ALA 3 20 21 10 47.6 0.2 .
1 169 CYS 4 3 26 3 11.5 -2.1 >sigma
1 170 GLY 3 12 18 5 27.8 -1.1 >sigma
1 171 LEU 7 33 62 17 27.4 -1.1 >sigma
1 172 VAL 5 25 33 15 45.5 0.1 .
1 173 ASN 6 12 13 7 53.8 0.6 .
1 174 ASP 4 10 15 3 20.0 -1.5 >sigma
1 175 HIS 6 12 18 5 27.8 -1.1 >sigma
1 176 VAL 5 22 39 10 25.6 -1.2 >sigma
1 177 VAL 5 14 27 7 25.9 -1.2 >sigma
1 178 GLY 3 3 13 3 23.1 -1.4 >sigma
1 179 CYS 4 11 23 6 26.1 -1.2 >sigma
1 180 CYS 4 15 12 5 41.7 -0.2 .
1 181 CYS 4 8 7 6 85.7 2.6 >sigma
1 182 TYR 6 12 22 5 22.7 -1.4 >sigma
1 183 PRO 5 6 9 3 33.3 -0.7 .
1 184 GLY 3 5 7 4 57.1 0.8 .
1 185 ASN 6 6 8 6 75.0 1.9 >sigma
1 186 LYS 7 4 10 3 30.0 -0.9 .
1 187 PRO 5 0 5 0 0.0 -2.8 >sigma
stop_
save_
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