NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
501424 | 2l3r | 17200 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2l3r save_NOE_Completeness _NOE_completeness_stats.Sf_category NOE_completeness_statistics _NOE_completeness_stats.Model_count 15 _NOE_completeness_stats.Residue_count 173 _NOE_completeness_stats.Total_atom_count 2785 _NOE_completeness_stats.Observable_atom_definition ob_standard _NOE_completeness_stats.Observable_atom_count 958 _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 53.6 _NOE_completeness_stats.Constraint_unexpanded_count 3212 _NOE_completeness_stats.Constraint_count 3212 _NOE_completeness_stats.Constraint_exp_unfiltered_count 2426 _NOE_completeness_stats.Constraint_exceptional_count 0 _NOE_completeness_stats.Constraint_nonobservable_count 0 _NOE_completeness_stats.Constraint_intraresidue_count 553 _NOE_completeness_stats.Constraint_surplus_count 179 _NOE_completeness_stats.Constraint_observed_count 2480 _NOE_completeness_stats.Constraint_expected_count 2275 _NOE_completeness_stats.Constraint_matched_count 1219 _NOE_completeness_stats.Constraint_unmatched_count 1261 _NOE_completeness_stats.Constraint_exp_nonobs_count 1056 _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 891 663 416 62.7 0.6 . medium-range 466 362 213 58.8 0.5 . long-range 1123 1178 590 50.1 0.2 . intermolecular 0 72 0 0.0 -1.4 >sigma 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 27 23 0 1 0 11 0 0 11 0 . 0 85.2 85.2 shell 2.00 2.50 290 209 0 12 0 110 0 0 87 0 . 0 72.1 73.2 shell 2.50 3.00 402 267 0 2 0 79 0 0 184 0 . 2 66.4 69.4 shell 3.00 3.50 552 297 0 0 0 47 0 0 231 0 . 19 53.8 62.6 shell 3.50 4.00 1004 423 0 0 0 18 0 0 374 0 . 31 42.1 53.6 shell 4.00 4.50 1639 551 0 0 0 3 0 0 461 0 . 87 33.6 45.2 shell 4.50 5.00 2205 439 0 0 0 0 0 0 267 0 . 172 19.9 36.1 shell 5.00 5.50 2627 196 0 0 0 0 0 0 51 0 . 145 7.5 27.5 shell 5.50 6.00 3019 59 0 0 0 0 0 0 2 0 . 57 2.0 20.9 shell 6.00 6.50 3347 13 0 0 0 0 0 0 0 0 . 13 0.4 16.4 shell 6.50 7.00 3832 3 0 0 0 0 0 0 0 0 . 3 0.1 13.1 shell 7.00 7.50 4344 0 0 0 0 0 0 0 0 0 . 0 0.0 10.6 shell 7.50 8.00 4690 0 0 0 0 0 0 0 0 0 . 0 0.0 8.9 shell 8.00 8.50 5081 0 0 0 0 0 0 0 0 0 . 0 0.0 7.5 shell 8.50 9.00 5564 0 0 0 0 0 0 0 0 0 . 0 0.0 6.4 sums . . 38623 2480 0 15 0 268 0 0 1,668 0 . 529 . . 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 2 GLY 3 0 7 0 0.0 -2.3 >sigma 1 3 MET 6 8 11 3 27.3 -1.1 >sigma 1 4 TRP 10 20 21 9 42.9 -0.4 . 1 5 ASP 4 23 14 11 78.6 1.1 >sigma 1 6 GLU 5 30 31 18 58.1 0.2 . 1 7 THR 4 25 22 13 59.1 0.3 . 1 8 GLU 5 22 18 10 55.6 0.1 . 1 9 LEU 7 33 32 16 50.0 -0.1 . 1 10 GLY 3 10 20 8 40.0 -0.5 . 1 11 LEU 7 14 21 3 14.3 -1.7 >sigma 1 12 TYR 6 46 53 29 54.7 0.1 . 1 13 LYS 7 45 41 25 61.0 0.4 . 1 14 VAL 5 44 13 10 76.9 1.1 >sigma 1 15 ASN 6 27 17 11 64.7 0.5 . 1 16 GLU 5 48 40 24 60.0 0.3 . 1 17 TYR 6 21 25 11 44.0 -0.4 . 1 18 VAL 5 60 47 35 74.5 1.0 . 1 19 ASP 4 21 30 12 40.0 -0.5 . 1 20 ALA 3 36 35 24 68.6 0.7 . 1 21 ARG 7 19 26 5 19.2 -1.4 >sigma 1 22 ASP 4 28 24 12 50.0 -0.1 . 1 23 THR 4 20 14 9 64.3 0.5 . 1 24 ASN 6 20 19 10 52.6 0.0 . 1 25 MET 6 29 32 14 43.8 -0.4 . 1 26 GLY 3 26 23 13 56.5 0.2 . 1 27 ALA 3 37 29 20 69.0 0.7 . 1 28 TRP 10 22 50 8 16.0 -1.6 >sigma 1 29 PHE 7 28 53 15 28.3 -1.1 >sigma 1 30 GLU 5 0 22 0 0.0 -2.3 >sigma 1 31 ALA 3 30 34 20 58.8 0.3 . 1 32 GLN 7 35 34 18 52.9 0.0 . 1 33 VAL 5 68 60 37 61.7 0.4 . 1 34 VAL 5 37 35 17 48.6 -0.2 . 1 35 ARG 7 36 26 20 76.9 1.1 >sigma 1 36 VAL 5 46 43 23 53.5 0.0 . 1 37 THR 4 27 23 14 60.9 0.4 . 1 38 ARG 7 49 53 22 41.5 -0.5 . 1 39 LYS 7 24 14 9 64.3 0.5 . 1 40 ALA 3 30 16 13 81.3 1.2 >sigma 1 41 PRO 5 22 27 10 37.0 -0.7 . 1 42 SER 4 20 19 14 73.7 0.9 . 1 43 ARG 7 17 17 8 47.1 -0.2 . 1 44 ASP 4 12 14 6 42.9 -0.4 . 1 45 GLU 5 9 19 6 31.6 -0.9 . 1 46 PRO 5 12 12 8 66.7 0.6 . 1 47 CYS 4 5 5 4 80.0 1.2 >sigma 1 48 SER 4 4 7 1 14.3 -1.7 >sigma 1 49 SER 4 5 6 1 16.7 -1.6 >sigma 1 50 THR 4 8 7 3 42.9 -0.4 . 1 51 SER 4 8 7 4 57.1 0.2 . 1 52 ARG 7 18 11 8 72.7 0.9 . 1 53 PRO 5 34 28 17 60.7 0.4 . 1 54 ALA 3 26 21 14 66.7 0.6 . 1 55 LEU 7 33 24 15 62.5 0.4 . 1 56 GLU 5 14 16 6 37.5 -0.7 . 1 57 GLU 5 26 20 12 60.0 0.3 . 1 58 ASP 4 25 22 14 63.6 0.5 . 1 59 VAL 5 49 56 31 55.4 0.1 . 1 60 ILE 6 44 48 30 62.5 0.4 . 1 61 TYR 6 60 50 34 68.0 0.7 . 1 62 HIS 6 51 31 20 64.5 0.5 . 1 63 VAL 5 71 50 36 72.0 0.8 . 1 64 LYS 7 57 46 33 71.7 0.8 . 1 65 TYR 6 48 46 28 60.9 0.4 . 1 66 ASP 4 13 24 7 29.2 -1.0 >sigma 1 67 ASP 4 17 20 9 45.0 -0.3 . 1 68 TYR 6 30 32 12 37.5 -0.7 . 1 69 PRO 5 14 11 5 45.5 -0.3 . 1 70 GLU 5 15 12 6 50.0 -0.1 . 1 71 ASN 6 27 22 15 68.2 0.7 . 1 72 GLY 3 17 12 7 58.3 0.3 . 1 73 VAL 5 36 29 18 62.1 0.4 . 1 74 VAL 5 45 25 18 72.0 0.8 . 1 75 GLN 7 39 19 12 63.2 0.5 . 1 76 MET 6 46 37 21 56.8 0.2 . 1 77 ASN 6 32 27 16 59.3 0.3 . 1 78 SER 4 23 23 13 56.5 0.2 . 1 79 ARG 7 15 15 7 46.7 -0.3 . 1 80 ASP 4 24 23 11 47.8 -0.2 . 1 81 VAL 5 59 49 34 69.4 0.7 . 1 82 ARG 7 21 26 11 42.3 -0.4 . 1 83 ALA 3 30 29 18 62.1 0.4 . 1 84 ARG 7 15 24 9 37.5 -0.7 . 1 85 ALA 3 22 25 10 40.0 -0.5 . 1 86 ARG 7 11 13 5 38.5 -0.6 . 1 87 THR 4 39 23 16 69.6 0.7 . 1 88 ILE 6 32 22 13 59.1 0.3 . 1 89 ILE 6 62 53 34 64.2 0.5 . 1 90 LYS 7 34 25 17 68.0 0.7 . 1 91 TRP 10 47 53 16 30.2 -1.0 . 1 92 GLN 7 27 25 14 56.0 0.1 . 1 93 ASP 4 30 18 14 77.8 1.1 >sigma 1 94 LEU 7 44 59 18 30.5 -1.0 . 1 95 GLU 5 26 26 13 50.0 -0.1 . 1 96 VAL 5 30 21 16 76.2 1.0 >sigma 1 97 GLY 3 17 13 7 53.8 0.1 . 1 98 GLN 7 60 45 30 66.7 0.6 . 1 99 VAL 5 38 25 18 72.0 0.8 . 1 100 VAL 5 61 46 30 65.2 0.5 . 1 101 MET 6 19 31 8 25.8 -1.2 >sigma 1 102 LEU 7 49 45 21 46.7 -0.3 . 1 103 ASN 6 11 17 5 29.4 -1.0 >sigma 1 104 TYR 6 43 42 21 50.0 -0.1 . 1 105 ASN 6 37 32 16 50.0 -0.1 . 1 106 PRO 5 30 29 19 65.5 0.6 . 1 107 ASP 4 17 14 12 85.7 1.4 >sigma 1 108 ASN 6 46 28 25 89.3 1.6 >sigma 1 109 PRO 5 12 17 8 47.1 -0.2 . 1 110 LYS 7 25 24 13 54.2 0.1 . 1 111 GLU 5 30 25 11 44.0 -0.4 . 1 112 ARG 7 12 28 6 21.4 -1.3 >sigma 1 113 GLY 3 11 16 1 6.3 -2.0 >sigma 1 114 PHE 7 15 46 10 21.7 -1.3 >sigma 1 115 TRP 10 8 29 4 13.8 -1.7 >sigma 1 116 TYR 6 51 48 30 62.5 0.4 . 1 117 ASP 4 29 17 15 88.2 1.5 >sigma 1 118 ALA 3 46 27 24 88.9 1.6 >sigma 1 119 GLU 5 37 22 16 72.7 0.9 . 1 120 ILE 6 67 57 30 52.6 0.0 . 1 121 SER 4 33 20 15 75.0 1.0 . 1 122 ARG 7 44 31 24 77.4 1.1 >sigma 1 123 LYS 7 28 49 15 30.6 -1.0 . 1 124 ARG 7 16 27 10 37.0 -0.7 . 1 125 GLU 5 36 27 20 74.1 0.9 . 1 126 THR 4 32 21 16 76.2 1.0 >sigma 1 127 ARG 7 7 10 3 30.0 -1.0 . 1 128 THR 4 13 12 7 58.3 0.3 . 1 129 ALA 3 25 14 12 85.7 1.4 >sigma 1 130 ARG 7 25 37 15 40.5 -0.5 . 1 131 GLU 5 29 22 10 45.5 -0.3 . 1 132 LEU 7 51 63 29 46.0 -0.3 . 1 133 TYR 6 64 47 32 68.1 0.7 . 1 134 ALA 3 55 29 26 89.7 1.6 >sigma 1 135 ASN 6 38 20 19 95.0 1.8 >sigma 1 136 VAL 5 73 47 36 76.6 1.0 >sigma 1 137 VAL 5 44 21 19 90.5 1.6 >sigma 1 138 LEU 7 82 50 39 78.0 1.1 >sigma 1 139 GLY 3 29 17 13 76.5 1.0 >sigma 1 140 ASP 4 16 12 7 58.3 0.3 . 1 141 ASP 4 26 16 12 75.0 1.0 . 1 142 SER 4 41 15 14 93.3 1.8 >sigma 1 143 LEU 7 52 26 21 80.8 1.2 >sigma 1 144 ASN 6 21 10 8 80.0 1.2 >sigma 1 145 ASP 4 26 10 8 80.0 1.2 >sigma 1 146 CYS 4 27 18 13 72.2 0.9 . 1 147 ARG 7 23 14 10 71.4 0.8 . 1 148 ILE 6 65 49 35 71.4 0.8 . 1 149 ILE 6 32 27 15 55.6 0.1 . 1 150 PHE 7 35 41 20 48.8 -0.2 . 1 151 VAL 5 34 32 18 56.3 0.2 . 1 152 ASP 4 23 13 8 61.5 0.4 . 1 153 GLU 5 23 23 9 39.1 -0.6 . 1 154 VAL 5 40 40 17 42.5 -0.4 . 1 155 PHE 7 28 46 12 26.1 -1.1 >sigma 1 156 LYS 7 51 45 21 46.7 -0.3 . 1 157 ILE 6 42 41 22 53.7 0.0 . 1 158 GLU 5 31 23 13 56.5 0.2 . 1 159 ARG 7 27 28 16 57.1 0.2 . 1 160 PRO 5 32 37 17 45.9 -0.3 . 1 161 GLY 3 15 9 8 88.9 1.6 >sigma 1 162 GLU 5 11 7 5 71.4 0.8 . 2 1 ALA 3 0 3 0 0.0 -2.3 >sigma 2 2 ARG 7 0 11 0 0.0 -2.3 >sigma 2 3 THR 4 0 9 0 0.0 -2.3 >sigma 2 4 LYS 7 0 22 0 0.0 -2.3 >sigma 2 5 GLN 7 0 10 0 0.0 -2.3 >sigma 2 6 THR 4 0 21 0 0.0 -2.3 >sigma 2 7 ALA 3 0 19 0 0.0 -2.3 >sigma 2 8 ARG 7 0 7 0 0.0 -2.3 >sigma 2 10 SER 4 0 16 0 0.0 -2.3 >sigma 2 11 THR 4 0 4 0 0.0 -2.3 >sigma stop_ save_
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