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NMR Restraints Grid |
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Result table
(Save to zip file containing files for each block)
image | mrblock_id | pdb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
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381372 |
1iyg ![]() ![]() |
cing | recoord | 4-filtered-FRED | Wattos | check | completeness | distance |
data_1iyg save_NOE_Completeness _NOE_completeness_stats.Sf_category NOE_completeness_statistics _NOE_completeness_stats.Model_count 20 _NOE_completeness_stats.Residue_count 133 _NOE_completeness_stats.Total_atom_count 2124 _NOE_completeness_stats.Observable_atom_definition ob_standard _NOE_completeness_stats.Observable_atom_count 753 _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 46.8 _NOE_completeness_stats.Constraint_unexpanded_count 1930 _NOE_completeness_stats.Constraint_count 1930 _NOE_completeness_stats.Constraint_exp_unfiltered_count 2227 _NOE_completeness_stats.Constraint_exceptional_count 0 _NOE_completeness_stats.Constraint_nonobservable_count 3 _NOE_completeness_stats.Constraint_intraresidue_count 524 _NOE_completeness_stats.Constraint_surplus_count 37 _NOE_completeness_stats.Constraint_observed_count 1366 _NOE_completeness_stats.Constraint_expected_count 2192 _NOE_completeness_stats.Constraint_matched_count 1025 _NOE_completeness_stats.Constraint_unmatched_count 341 _NOE_completeness_stats.Constraint_exp_nonobs_count 1167 _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 459 666 340 51.1 0.9 . medium-range 419 669 289 43.2 -0.8 . long-range 488 857 396 46.2 -0.1 . 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 31 27 0 1 15 8 3 0 0 0 . 0 87.1 87.1 shell 2.00 2.50 212 158 0 6 59 75 16 2 0 0 . 0 74.5 76.1 shell 2.50 3.00 441 283 0 3 42 159 65 10 4 0 . 0 64.2 68.4 shell 3.00 3.50 568 275 0 0 21 118 112 16 8 0 . 0 48.4 59.3 shell 3.50 4.00 940 282 0 0 3 68 163 39 9 0 . 0 30.0 46.8 shell 4.00 4.50 1351 216 0 0 0 8 93 60 55 0 . 0 16.0 35.0 shell 4.50 5.00 1944 104 0 0 0 0 16 36 51 1 . 0 5.3 24.5 shell 5.00 5.50 2284 20 0 0 0 0 1 4 13 2 . 0 0.9 17.6 shell 5.50 6.00 2692 1 0 0 0 0 0 1 0 0 . 0 0.0 13.1 shell 6.00 6.50 2966 0 0 0 0 0 0 0 0 0 . 0 0.0 10.2 shell 6.50 7.00 3318 0 0 0 0 0 0 0 0 0 . 0 0.0 8.2 shell 7.00 7.50 3492 0 0 0 0 0 0 0 0 0 . 0 0.0 6.7 shell 7.50 8.00 3930 0 0 0 0 0 0 0 0 0 . 0 0.0 5.7 shell 8.00 8.50 4088 0 0 0 0 0 0 0 0 0 . 0 0.0 4.8 shell 8.50 9.00 4265 0 0 0 0 0 0 0 0 0 . 0 0.0 4.2 sums . . 32522 1366 0 10 140 436 469 168 140 3 . 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 GLY 3 0 2 0 0.0 -2.7 >sigma 1 2 SER 4 0 5 0 0.0 -2.7 >sigma 1 3 SER 4 0 6 0 0.0 -2.7 >sigma 1 4 GLY 3 0 6 0 0.0 -2.7 >sigma 1 5 SER 4 0 7 0 0.0 -2.7 >sigma 1 6 SER 4 3 11 3 27.3 -1.0 >sigma 1 7 GLY 3 4 11 4 36.4 -0.5 . 1 8 MET 6 26 61 21 34.4 -0.6 . 1 9 GLU 5 20 20 10 50.0 0.4 . 1 10 ALA 3 12 22 7 31.8 -0.8 . 1 11 VAL 5 23 34 17 50.0 0.4 . 1 12 LEU 7 26 49 20 40.8 -0.2 . 1 13 ASN 6 12 18 6 33.3 -0.7 . 1 14 GLU 5 7 13 5 38.5 -0.3 . 1 15 LEU 7 14 27 10 37.0 -0.4 . 1 16 VAL 5 42 55 33 60.0 1.0 . 1 17 SER 4 18 19 12 63.2 1.2 >sigma 1 18 VAL 5 17 23 14 60.9 1.0 >sigma 1 19 GLU 5 8 19 7 36.8 -0.4 . 1 20 ASP 4 17 25 13 52.0 0.5 . 1 21 LEU 7 34 61 30 49.2 0.3 . 1 22 LYS 7 20 28 15 53.6 0.6 . 1 23 ASN 6 14 19 10 52.6 0.5 . 1 24 PHE 7 16 42 15 35.7 -0.5 . 1 25 GLU 5 24 38 22 57.9 0.8 . 1 26 ARG 7 7 21 6 28.6 -0.9 . 1 27 LYS 7 17 27 13 48.1 0.2 . 1 28 PHE 7 34 55 31 56.4 0.7 . 1 29 GLN 7 15 24 12 50.0 0.4 . 1 30 SER 4 8 18 6 33.3 -0.7 . 1 31 GLU 5 22 37 16 43.2 -0.1 . 1 32 GLN 7 22 32 16 50.0 0.4 . 1 33 ALA 3 15 14 9 64.3 1.2 >sigma 1 34 ALA 3 15 18 12 66.7 1.4 >sigma 1 35 GLY 3 8 10 7 70.0 1.6 >sigma 1 36 SER 4 10 13 7 53.8 0.6 . 1 37 VAL 5 34 40 23 57.5 0.8 . 1 38 SER 4 14 17 9 52.9 0.5 . 1 39 LYS 7 11 19 9 47.4 0.2 . 1 40 SER 4 11 18 11 61.1 1.0 >sigma 1 41 THR 4 23 41 17 41.5 -0.2 . 1 42 GLN 7 40 56 31 55.4 0.7 . 1 43 PHE 7 31 53 26 49.1 0.3 . 1 44 GLU 5 21 32 18 56.3 0.7 . 1 45 TYR 6 38 64 30 46.9 0.2 . 1 46 ALA 3 31 45 25 55.6 0.7 . 1 47 TRP 10 25 63 19 30.2 -0.9 . 1 48 CYS 4 30 31 22 71.0 1.6 >sigma 1 49 LEU 7 47 66 34 51.5 0.4 . 1 50 VAL 5 43 63 34 54.0 0.6 . 1 51 ARG 7 26 41 18 43.9 -0.0 . 1 52 SER 4 31 29 21 72.4 1.7 >sigma 1 53 LYS 7 17 34 12 35.3 -0.5 . 1 54 TYR 6 15 28 9 32.1 -0.7 . 1 55 ASN 6 10 18 7 38.9 -0.3 . 1 56 GLU 5 7 15 6 40.0 -0.3 . 1 57 ASP 4 17 35 13 37.1 -0.4 . 1 58 ILE 6 37 60 29 48.3 0.3 . 1 59 ARG 7 19 26 14 53.8 0.6 . 1 60 ARG 7 14 30 8 26.7 -1.1 >sigma 1 61 GLY 3 26 35 19 54.3 0.6 . 1 62 ILE 6 35 58 28 48.3 0.2 . 1 63 VAL 5 21 27 15 55.6 0.7 . 1 64 LEU 7 41 60 34 56.7 0.8 . 1 65 LEU 7 33 77 24 31.2 -0.8 . 1 66 GLU 5 30 36 20 55.6 0.7 . 1 67 GLU 5 11 29 8 27.6 -1.0 >sigma 1 68 LEU 7 41 63 32 50.8 0.4 . 1 69 LEU 7 34 57 23 40.4 -0.2 . 1 70 PRO 5 9 26 8 30.8 -0.8 . 1 71 LYS 7 14 20 8 40.0 -0.3 . 1 72 GLY 3 14 16 8 50.0 0.4 . 1 73 SER 4 12 19 10 52.6 0.5 . 1 74 LYS 7 11 17 10 58.8 0.9 . 1 75 GLU 5 11 18 9 50.0 0.4 . 1 76 GLU 5 19 31 18 58.1 0.8 . 1 77 GLN 7 30 37 23 62.2 1.1 >sigma 1 78 ARG 7 19 42 17 40.5 -0.2 . 1 79 ASP 4 12 17 7 41.2 -0.2 . 1 80 TYR 6 45 63 31 49.2 0.3 . 1 81 VAL 5 45 64 33 51.6 0.4 . 1 82 PHE 7 36 52 27 51.9 0.5 . 1 83 TYR 6 29 60 19 31.7 -0.8 . 1 84 LEU 7 45 77 33 42.9 -0.1 . 1 85 ALA 3 32 42 24 57.1 0.8 . 1 86 VAL 5 38 53 27 50.9 0.4 . 1 87 GLY 3 25 27 19 70.4 1.6 >sigma 1 88 ASN 6 36 52 28 53.8 0.6 . 1 89 TYR 6 54 63 41 65.1 1.3 >sigma 1 90 ARG 7 25 33 16 48.5 0.3 . 1 91 LEU 7 32 47 21 44.7 0.0 . 1 92 LYS 7 15 15 10 66.7 1.4 >sigma 1 93 GLU 5 20 27 14 51.9 0.5 . 1 94 TYR 6 37 51 34 66.7 1.4 >sigma 1 95 GLU 5 11 18 9 50.0 0.4 . 1 96 LYS 7 14 24 9 37.5 -0.4 . 1 97 ALA 3 34 43 26 60.5 1.0 . 1 98 LEU 7 20 56 14 25.0 -1.2 >sigma 1 99 LYS 7 7 16 4 25.0 -1.2 >sigma 1 100 TYR 6 42 55 32 58.2 0.8 . 1 101 VAL 5 49 65 35 53.8 0.6 . 1 102 ARG 7 21 34 16 47.1 0.2 . 1 103 GLY 3 11 12 6 50.0 0.4 . 1 104 LEU 7 33 70 29 41.4 -0.2 . 1 105 LEU 7 30 50 22 44.0 -0.0 . 1 106 GLN 7 12 15 8 53.3 0.6 . 1 107 THR 4 13 24 8 33.3 -0.7 . 1 108 GLU 5 20 40 16 40.0 -0.3 . 1 109 PRO 5 9 16 7 43.8 -0.0 . 1 110 GLN 7 7 14 4 28.6 -0.9 . 1 111 ASN 6 29 35 21 60.0 1.0 . 1 112 ASN 6 15 15 10 66.7 1.4 >sigma 1 113 GLN 7 13 30 9 30.0 -0.9 . 1 114 ALA 3 30 42 22 52.4 0.5 . 1 115 LYS 7 18 29 13 44.8 0.0 . 1 116 GLU 5 12 31 6 19.4 -1.5 >sigma 1 117 LEU 7 44 73 30 41.1 -0.2 . 1 118 GLU 5 26 39 21 53.8 0.6 . 1 119 ARG 7 8 15 6 40.0 -0.3 . 1 120 LEU 7 18 43 12 27.9 -1.0 . 1 121 ILE 6 53 77 44 57.1 0.8 . 1 122 ASP 4 10 19 8 42.1 -0.1 . 1 123 LYS 7 9 27 6 22.2 -1.3 >sigma 1 124 ALA 3 18 26 14 53.8 0.6 . 1 125 MET 6 20 36 17 47.2 0.2 . 1 126 LYS 7 5 11 4 36.4 -0.5 . 1 127 LYS 7 5 27 3 11.1 -2.0 >sigma 1 128 SER 4 2 6 2 33.3 -0.7 . 1 129 GLY 3 3 4 3 75.0 1.9 >sigma 1 130 PRO 5 2 5 2 40.0 -0.3 . 1 131 SER 4 0 6 0 0.0 -2.7 >sigma 1 132 SER 4 0 7 0 0.0 -2.7 >sigma 1 133 GLY 3 0 4 0 0.0 -2.7 >sigma stop_ save_
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