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 |
|
|
639231 |
6a4c   |
cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_6a4c
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 20
_NOE_completeness_stats.Residue_count 215
_NOE_completeness_stats.Total_atom_count 3356
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 1174
_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 56.1
_NOE_completeness_stats.Constraint_unexpanded_count 5931
_NOE_completeness_stats.Constraint_count 8815
_NOE_completeness_stats.Constraint_exp_unfiltered_count 3709
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 78
_NOE_completeness_stats.Constraint_intraresidue_count 1301
_NOE_completeness_stats.Constraint_surplus_count 1319
_NOE_completeness_stats.Constraint_observed_count 6117
_NOE_completeness_stats.Constraint_expected_count 3115
_NOE_completeness_stats.Constraint_matched_count 1749
_NOE_completeness_stats.Constraint_unmatched_count 4368
_NOE_completeness_stats.Constraint_exp_nonobs_count 1366
_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 1563 870 573 65.9 1.0 .
medium-range 1342 526 295 56.1 -0.2 .
long-range 3212 1719 881 51.3 -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 26 17 0 0 0 2 0 6 0 7 . 2 65.4 65.4
shell 2.00 2.50 386 276 0 12 0 57 0 100 0 80 . 27 71.5 71.1
shell 2.50 3.00 583 352 0 7 0 69 0 132 0 99 . 45 60.4 64.8
shell 3.00 3.50 831 456 0 2 0 61 0 170 0 159 . 64 54.9 60.3
shell 3.50 4.00 1289 648 0 2 0 37 0 214 0 247 . 148 50.3 56.1
shell 4.00 4.50 2196 935 0 2 0 37 0 229 0 430 . 237 42.6 50.5
shell 4.50 5.00 2880 918 0 3 0 20 0 154 0 414 . 327 31.9 44.0
shell 5.00 5.50 3450 908 0 2 0 8 0 112 0 428 . 358 26.3 38.7
shell 5.50 6.00 4016 666 0 0 0 5 0 85 0 203 . 373 16.6 33.1
shell 6.00 6.50 4665 495 0 0 0 2 0 44 0 172 . 277 10.6 27.9
shell 6.50 7.00 5091 242 0 0 0 2 0 12 0 88 . 140 4.8 23.3
shell 7.00 7.50 5710 117 0 0 0 1 0 8 0 44 . 64 2.0 19.4
shell 7.50 8.00 6240 60 0 0 0 0 0 3 0 10 . 47 1.0 16.3
shell 8.00 8.50 6782 19 0 0 0 0 0 0 0 7 . 12 0.3 13.8
shell 8.50 9.00 7349 5 0 0 0 0 0 0 0 1 . 4 0.1 11.9
sums . . 51494 6114 0 30 0 301 0 1,269 0 2,389 . 2,125 . .
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 0 4 0 0.0 -2.1 >sigma
1 2 GLY 3 0 7 0 0.0 -2.1 >sigma
1 3 SER 4 0 7 0 0.0 -2.1 >sigma
1 4 SER 4 0 8 0 0.0 -2.1 >sigma
1 5 HIS 6 0 8 0 0.0 -2.1 >sigma
1 6 HIS 6 0 8 0 0.0 -2.1 >sigma
1 7 HIS 6 0 7 0 0.0 -2.1 >sigma
1 8 HIS 6 0 7 0 0.0 -2.1 >sigma
1 9 HIS 6 0 8 0 0.0 -2.1 >sigma
1 10 HIS 6 0 8 0 0.0 -2.1 >sigma
1 11 SER 4 0 8 0 0.0 -2.1 >sigma
1 12 SER 4 6 8 0 0.0 -2.1 >sigma
1 13 GLY 3 8 7 2 28.6 -1.0 .
1 14 LEU 7 24 7 5 71.4 0.7 .
1 15 VAL 5 16 10 7 70.0 0.6 .
1 16 PRO 5 17 7 6 85.7 1.2 >sigma
1 17 ARG 7 10 8 3 37.5 -0.6 .
1 18 GLY 3 7 8 1 12.5 -1.6 >sigma
1 19 SER 4 0 7 0 0.0 -2.1 >sigma
1 20 HIS 6 8 9 1 11.1 -1.6 >sigma
1 21 MET 6 16 10 4 40.0 -0.5 .
1 22 VAL 5 50 31 17 54.8 0.0 .
1 23 LYS 7 84 28 19 67.9 0.5 .
1 24 TYR 6 58 43 17 39.5 -0.6 .
1 25 PHE 7 76 61 28 45.9 -0.3 .
1 26 VAL 5 123 55 36 65.5 0.4 .
1 27 PHE 7 108 62 36 58.1 0.2 .
1 28 LYS 7 58 34 12 35.3 -0.7 .
1 29 VAL 5 82 48 26 54.2 0.0 .
1 30 MET 6 58 21 17 81.0 1.0 >sigma
1 31 ALA 3 22 20 7 35.0 -0.7 .
1 32 GLU 5 11 15 2 13.3 -1.6 >sigma
1 33 GLU 5 19 19 4 21.1 -1.3 >sigma
1 34 ALA 3 22 24 7 29.2 -1.0 .
1 35 GLY 3 8 15 3 20.0 -1.3 >sigma
1 36 TYR 6 0 39 0 0.0 -2.1 >sigma
1 37 ILE 6 87 65 30 46.2 -0.3 .
1 38 GLU 5 55 29 12 41.4 -0.5 .
1 39 LYS 7 57 23 13 56.5 0.1 .
1 40 LEU 7 71 41 29 70.7 0.6 .
1 41 PRO 5 85 38 25 65.8 0.5 .
1 42 ASN 6 18 13 2 15.4 -1.5 >sigma
1 43 GLY 3 11 7 3 42.9 -0.4 .
1 44 SER 4 47 29 12 41.4 -0.5 .
1 45 PRO 5 50 36 19 52.8 -0.0 .
1 46 THR 4 43 16 14 87.5 1.3 >sigma
1 47 ASP 4 36 24 13 54.2 0.0 .
1 48 TRP 10 55 36 16 44.4 -0.4 .
1 49 LYS 7 43 37 11 29.7 -0.9 .
1 50 PHE 7 91 65 22 33.8 -0.8 .
1 51 HIS 6 24 16 3 18.8 -1.4 >sigma
1 52 GLU 5 41 27 12 44.4 -0.4 .
1 53 GLY 3 11 9 3 33.3 -0.8 .
1 54 ILE 6 32 30 14 46.7 -0.3 .
1 55 SER 4 32 19 12 63.2 0.4 .
1 56 LEU 7 88 52 29 55.8 0.1 .
1 57 ALA 3 48 21 14 66.7 0.5 .
1 58 LYS 7 30 19 11 57.9 0.1 .
1 59 ASP 4 31 19 12 63.2 0.4 .
1 60 PHE 7 116 66 37 56.1 0.1 .
1 61 PRO 5 47 25 17 68.0 0.5 .
1 62 VAL 5 57 26 16 61.5 0.3 .
1 63 GLY 3 39 14 10 71.4 0.7 .
1 64 GLY 3 46 17 14 82.4 1.1 >sigma
1 65 GLU 5 69 20 17 85.0 1.2 >sigma
1 66 VAL 5 123 54 42 77.8 0.9 .
1 67 SER 4 72 22 19 86.4 1.2 >sigma
1 68 PHE 7 24 53 7 13.2 -1.6 >sigma
1 69 SER 4 19 8 2 25.0 -1.1 >sigma
1 70 LYS 7 7 6 2 33.3 -0.8 .
1 71 ASN 6 21 20 3 15.0 -1.5 >sigma
1 72 TYR 6 0 12 0 0.0 -2.1 >sigma
1 73 PRO 5 0 10 0 0.0 -2.1 >sigma
1 74 ASP 4 0 8 0 0.0 -2.1 >sigma
1 75 ASN 6 21 18 3 16.7 -1.4 >sigma
1 76 ARG 7 21 17 3 17.6 -1.4 >sigma
1 77 ASN 6 40 20 12 60.0 0.2 .
1 78 LEU 7 104 55 28 50.9 -0.1 .
1 79 TYR 6 59 32 14 43.8 -0.4 .
1 80 ASP 4 71 28 24 85.7 1.2 >sigma
1 81 PHE 7 154 65 42 64.6 0.4 .
1 82 GLN 7 67 54 15 27.8 -1.0 >sigma
1 83 PRO 5 36 39 9 23.1 -1.2 >sigma
1 84 ASN 6 77 40 17 42.5 -0.4 .
1 85 ILE 6 44 23 7 30.4 -0.9 .
1 86 MET 6 68 47 20 42.6 -0.4 .
1 87 SER 4 17 22 7 31.8 -0.9 .
1 88 ASN 6 55 29 11 37.9 -0.6 .
1 89 LEU 7 106 46 25 54.3 0.0 .
1 90 LEU 7 126 65 40 61.5 0.3 .
1 91 VAL 5 111 55 29 52.7 -0.0 .
1 92 SER 4 68 23 12 52.2 -0.1 .
1 93 GLY 3 40 14 11 78.6 0.9 .
1 94 ARG 7 50 19 15 78.9 1.0 .
1 95 ALA 3 80 36 29 80.6 1.0 >sigma
1 96 ARG 7 95 48 29 60.4 0.2 .
1 97 LYS 7 60 19 16 84.2 1.2 >sigma
1 98 LEU 7 104 48 27 56.3 0.1 .
1 99 ILE 6 151 64 49 76.6 0.9 .
1 100 GLU 5 82 26 22 84.6 1.2 >sigma
1 101 SER 4 35 16 10 62.5 0.3 .
1 102 LEU 7 92 36 26 72.2 0.7 .
1 103 GLY 3 23 12 9 75.0 0.8 .
1 104 VAL 5 100 46 29 63.0 0.3 .
1 105 THR 4 25 9 7 77.8 0.9 .
1 106 ASN 6 91 22 17 77.3 0.9 .
1 107 ALA 3 77 21 15 71.4 0.7 .
1 108 GLU 5 87 28 26 92.9 1.5 >sigma
1 109 TRP 10 130 57 32 56.1 0.1 .
1 110 LEU 7 112 61 41 67.2 0.5 .
1 111 PRO 5 60 28 17 60.7 0.3 .
1 112 VAL 5 119 50 30 60.0 0.2 .
1 113 ALA 3 74 21 21 100.0 1.8 >sigma
1 114 ILE 6 172 63 49 77.8 0.9 .
1 115 LYS 7 122 40 34 85.0 1.2 >sigma
1 116 ASP 4 75 29 21 72.4 0.7 .
1 117 HIS 6 44 23 6 26.1 -1.1 >sigma
1 118 GLN 7 55 24 15 62.5 0.3 .
1 119 GLY 3 40 14 13 92.9 1.5 >sigma
1 120 LYS 7 79 35 26 74.3 0.8 .
1 121 VAL 5 95 31 27 87.1 1.3 >sigma
1 122 VAL 5 95 34 24 70.6 0.6 .
1 123 GLY 3 69 28 21 75.0 0.8 .
1 124 PRO 5 62 23 20 87.0 1.3 >sigma
1 125 ASP 4 31 16 11 68.8 0.6 .
1 126 TYR 6 114 54 28 51.9 -0.1 .
1 127 ALA 3 73 32 20 62.5 0.3 .
1 128 PHE 7 196 66 48 72.7 0.7 .
1 129 LEU 7 141 64 41 64.1 0.4 .
1 130 ASN 6 115 33 28 84.8 1.2 >sigma
1 131 LEU 7 122 56 32 57.1 0.1 .
1 132 LEU 7 101 36 28 77.8 0.9 .
1 133 GLY 3 27 11 7 63.6 0.4 .
1 134 ALA 3 45 22 13 59.1 0.2 .
1 135 GLU 5 41 17 14 82.4 1.1 >sigma
1 136 ASP 4 15 12 2 16.7 -1.4 >sigma
1 137 ALA 3 31 30 16 53.3 -0.0 .
1 138 ILE 6 81 55 25 45.5 -0.3 .
1 139 ASP 4 44 13 9 69.2 0.6 .
1 140 MET 6 27 16 7 43.8 -0.4 .
1 141 GLU 5 31 15 11 73.3 0.7 .
1 142 ARG 7 44 19 12 63.2 0.4 .
1 143 SER 4 55 29 19 65.5 0.4 .
1 144 GLU 5 47 20 18 90.0 1.4 >sigma
1 145 TYR 6 110 48 42 87.5 1.3 >sigma
1 146 GLU 5 58 22 20 90.9 1.4 >sigma
1 147 MET 6 42 26 14 53.8 -0.0 .
1 148 ASP 4 18 8 6 75.0 0.8 .
1 149 SER 4 31 18 7 38.9 -0.6 .
1 150 LEU 7 38 27 11 40.7 -0.5 .
1 151 GLU 5 40 22 14 63.6 0.4 .
1 152 LYS 7 28 12 10 83.3 1.1 >sigma
1 153 ASP 4 29 12 10 83.3 1.1 >sigma
1 154 GLN 7 57 49 16 32.7 -0.8 .
1 155 ILE 6 92 50 29 58.0 0.2 .
1 156 GLY 3 30 12 7 58.3 0.2 .
1 157 ASN 6 64 20 15 75.0 0.8 .
1 158 ILE 6 113 46 28 60.9 0.3 .
1 159 ASP 4 49 18 15 83.3 1.1 >sigma
1 160 ALA 3 58 22 20 90.9 1.4 >sigma
1 161 LEU 7 80 69 28 40.6 -0.5 .
1 162 ALA 3 53 25 14 56.0 0.1 .
1 163 LEU 7 81 33 23 69.7 0.6 .
1 164 ASP 4 64 28 16 57.1 0.1 .
1 165 THR 4 68 31 20 64.5 0.4 .
1 166 SER 4 33 11 9 81.8 1.1 >sigma
1 167 ALA 3 50 19 15 78.9 1.0 .
1 168 ILE 6 113 49 30 61.2 0.3 .
1 169 ARG 7 44 16 10 62.5 0.3 .
1 170 PRO 5 27 17 9 52.9 -0.0 .
1 171 ASP 4 26 11 9 81.8 1.1 >sigma
1 172 ALA 3 56 17 14 82.4 1.1 >sigma
1 173 LYS 7 62 39 21 53.8 -0.0 .
1 174 MET 6 117 52 39 75.0 0.8 .
1 175 PHE 7 65 50 16 32.0 -0.8 .
1 176 ARG 7 51 38 15 39.5 -0.6 .
1 177 CYS 4 41 26 16 61.5 0.3 .
1 178 THR 4 40 31 13 41.9 -0.5 .
1 179 LYS 7 12 30 6 20.0 -1.3 >sigma
1 180 GLU 5 23 39 7 17.9 -1.4 >sigma
1 181 ARG 7 34 41 14 34.1 -0.8 .
1 182 ARG 7 45 29 12 41.4 -0.5 .
1 183 LEU 7 56 62 19 30.6 -0.9 .
1 184 ILE 6 97 43 25 58.1 0.2 .
1 185 LEU 7 110 55 30 54.5 0.0 .
1 186 ILE 6 148 66 54 81.8 1.1 >sigma
1 187 ARG 7 71 50 23 46.0 -0.3 .
1 188 GLU 5 73 34 22 64.7 0.4 .
1 189 ASP 4 45 18 14 77.8 0.9 .
1 190 VAL 5 106 60 47 78.3 0.9 .
1 191 HIS 6 96 33 18 54.5 0.0 .
1 192 ALA 3 67 16 15 93.8 1.5 >sigma
1 193 ALA 3 71 26 22 84.6 1.2 >sigma
1 194 PHE 7 143 63 35 55.6 0.1 .
1 195 GLU 5 70 21 15 71.4 0.7 .
1 196 GLN 7 65 22 17 77.3 0.9 .
1 197 ALA 3 61 20 18 90.0 1.4 >sigma
1 198 GLY 3 37 9 9 100.0 1.8 >sigma
1 199 LEU 7 119 55 42 76.4 0.9 .
1 200 THR 4 35 19 13 68.4 0.6 .
1 201 GLY 3 33 11 8 72.7 0.7 .
1 202 PHE 7 99 42 21 50.0 -0.2 .
1 203 LYS 7 72 35 25 71.4 0.7 .
1 204 VAL 5 92 35 28 80.0 1.0 .
1 205 TYR 6 96 49 30 61.2 0.3 .
1 206 GLU 5 51 15 12 80.0 1.0 .
1 207 ALA 3 71 32 22 68.8 0.6 .
1 208 GLU 5 51 21 14 66.7 0.5 .
1 209 GLY 3 42 12 8 66.7 0.5 .
1 210 TRP 10 121 73 26 35.6 -0.7 .
1 211 ASP 4 35 7 3 42.9 -0.4 .
1 212 GLY 3 12 10 2 20.0 -1.3 >sigma
1 213 LEU 7 38 21 8 38.1 -0.6 .
1 214 GLU 5 37 7 7 100.0 1.8 >sigma
1 215 LEU 7 34 48 8 16.7 -1.4 >sigma
stop_
save_
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