NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
534662 | 2lpw | 18279 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lpw save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 61 _Stereo_assign_list.Swap_count 0 _Stereo_assign_list.Swap_percentage 0.0 _Stereo_assign_list.Deassign_count 0 _Stereo_assign_list.Deassign_percentage 0.0 _Stereo_assign_list.Model_count 10 _Stereo_assign_list.Total_e_low_states 0.075 _Stereo_assign_list.Total_e_high_states 52.338 _Stereo_assign_list.Crit_abs_e_diff 0.100 _Stereo_assign_list.Crit_rel_e_diff 0.000 _Stereo_assign_list.Crit_mdls_favor_pct 75.0 _Stereo_assign_list.Crit_sing_mdl_viol 1.000 _Stereo_assign_list.Crit_multi_mdl_viol 0.500 _Stereo_assign_list.Crit_multi_mdl_pct 50.0 _Stereo_assign_list.Details ; Description of the tags in this list: * 1 * NMR-STAR 3 administrative tag * 2 * NMR-STAR 3 administrative tag * 3 * NMR-STAR 3 administrative tag * 4 * Number of triplets (atom-group pair and pseudo) * 5 * Number of triplets that were swapped * 6 * Percentage of triplets that were swapped * 7 * Number of deassigned triplets * 8 * Percentage of deassigned triplets * 9 * Number of models in ensemble * 10 * Energy of the states with the lower energies summed for all triplets (Ang.**2) * 11 * Energy of the states with the higher energies summed for all triplets (Ang.**2) * 12 * Item 9-8 * 13 * Criterium for swapping assignment on the absolute energy difference (Ang.**2) * 14 * Criterium for swapping assignment on the relative energy difference (Ang.**2) * 15 * Criterium for swapping assignment on the percentage of models favoring a swap * 16 * Criterium for deassignment on a single model violation (Ang.) * 17 * Criterium for deassignment on a multiple model violation (Ang.) * 18 * Criterium for deassignment on a percentage of models * 19 * this tag Description of the tags in the table below: * 1 * Chain identifier (can be absent if none defined) * 2 * Residue number * 3 * Residue name * 4 * Name of pseudoatom representing the triplet * 5 * Ordinal number of assignment (1 is assigned first) * 6 * 'yes' if assignment state is swapped with respect to restraint file * 7 * Percentage of models in which the assignment with the lowest overall energy is favoured * 8 * Percentage of difference between lowest and highest overall energy with respect to the highest overall energy * 9 * Difference between lowest and highest overall energy * 10 * Energy of the highest overall energy state (Ang.**2) * 11 * Energy of the lowest overall energy state (Ang.**2) * 12 * Number of restraints involved with the triplet. The highest ranking triplet on this number, is assigned first * 13 * Number of restraints involved with the triplet that are ambiguous besides the ambiguity from this triplet * 14 * 'yes' if restraints included in this triplet are deassigned * 15 * Maximum unaveraged violation before deassignment (Ang.) * 16 * Number of violated restraints above threshold for a single model before deassignment (given by Single_mdl_crit_count) * 17 * Number of violated restraints above threshold for a multiple models before deassignment (given by Multi_mdl_crit_count) * 18 * NMR-STAR 3.0 administrative tag * 19 * NMR-STAR 3.0 administrative tag ; loop_ _Stereo_assign.Entity_assembly_ID _Stereo_assign.Comp_index_ID _Stereo_assign.Comp_ID _Stereo_assign.Pseudo_Atom_ID _Stereo_assign.Num _Stereo_assign.Swapped _Stereo_assign.Models_favoring_pct _Stereo_assign.Energy_difference_pct _Stereo_assign.Energy_difference _Stereo_assign.Energy_high_state _Stereo_assign.Energy_low_state _Stereo_assign.Constraint_count _Stereo_assign.Constraint_ambi_count _Stereo_assign.Deassigned _Stereo_assign.Violation_max _Stereo_assign.Single_mdl_crit_count _Stereo_assign.Multi_mdl_crit_count 1 1 DA Q2' 3 no 100.0 99.8 1.575 1.578 0.002 19 4 no 0.075 0 0 1 1 DA Q5' 14 no 40.0 24.4 0.000 0.001 0.000 14 0 no 0.026 0 0 1 2 DA Q2' 9 no 100.0 99.9 2.405 2.408 0.003 16 3 no 0.079 0 0 1 2 DA Q5' 12 no 100.0 99.2 0.323 0.325 0.003 15 2 no 0.074 0 0 1 2 DA Q6 61 no 100.0 99.9 2.955 2.958 0.002 1 0 no 0.067 0 0 1 3 DG Q2' 6 no 100.0 100.0 0.696 0.696 0.000 18 5 no 0.035 0 0 1 3 DG Q2 60 no 100.0 100.0 2.827 2.827 0.000 1 0 no 0.000 0 0 1 3 DG Q5' 19 no 60.0 99.0 0.015 0.015 0.000 14 4 no 0.035 0 0 1 4 DG Q2' 27 no 70.0 98.8 0.083 0.084 0.001 10 2 no 0.045 0 0 1 4 DG Q2 59 no 100.0 100.0 2.180 2.181 0.001 1 0 no 0.040 0 0 1 4 DG Q5' 47 no 100.0 0.0 0.000 0.000 0.000 5 1 no 0.000 0 0 1 5 DG Q2' 45 no 100.0 100.0 0.354 0.354 0.000 5 0 no 0.000 0 0 1 5 DG Q2 58 no 100.0 100.0 1.716 1.716 0.000 1 0 no 0.029 0 0 1 5 DG Q5' 43 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 6 DT Q2' 37 no 80.0 100.0 0.426 0.426 0.000 8 0 no 0.014 0 0 1 7 DG Q2' 4 no 100.0 99.8 0.697 0.699 0.002 18 1 no 0.058 0 0 1 7 DG Q2 57 no 100.0 100.0 1.039 1.039 0.000 1 0 no 0.019 0 0 1 7 DG Q5' 36 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0 1 8 DG Q2' 28 no 100.0 99.7 0.270 0.270 0.001 10 3 no 0.041 0 0 1 8 DG Q2 56 no 100.0 100.0 1.416 1.417 0.000 1 0 no 0.030 0 0 1 9 DG Q2' 21 no 90.0 100.0 1.643 1.643 0.000 12 3 no 0.036 0 0 1 9 DG Q2 55 no 100.0 100.0 2.018 2.018 0.000 1 0 no 0.040 0 0 1 9 DG Q5' 40 no 100.0 0.0 0.000 0.000 0.000 7 1 no 0.016 0 0 1 10 DT Q2' 23 no 100.0 100.0 0.358 0.358 0.000 11 2 no 0.000 0 0 1 10 DT Q5' 17 no 100.0 97.3 0.227 0.234 0.006 14 2 no 0.105 0 0 1 11 DG Q2' 20 no 100.0 99.3 0.203 0.204 0.001 12 0 no 0.065 0 0 1 12 DT Q2' 7 no 100.0 99.5 0.973 0.978 0.005 17 5 no 0.123 0 0 1 12 DT Q5' 18 no 80.0 99.2 0.645 0.651 0.006 14 4 no 0.208 0 0 1 13 DA Q2' 25 no 100.0 100.0 1.189 1.189 0.000 11 5 no 0.027 0 0 1 13 DA Q5' 24 no 90.0 99.6 0.389 0.391 0.002 11 4 no 0.092 0 0 1 14 DA Q2' 31 no 60.0 90.4 0.144 0.159 0.015 9 2 no 0.362 0 0 1 14 DA Q5' 42 no 70.0 100.0 0.741 0.741 0.000 7 2 no 0.030 0 0 1 15 DG Q2' 26 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.028 0 0 1 15 DG Q5' 29 no 70.0 100.0 0.682 0.682 0.000 9 0 no 0.036 0 0 1 16 DT Q2' 5 no 100.0 99.4 0.454 0.456 0.003 18 2 no 0.102 0 0 1 16 DT Q5' 16 no 100.0 100.0 0.000 0.000 0.000 14 2 no 0.010 0 0 1 17 DG Q2' 13 no 100.0 99.9 3.007 3.010 0.003 15 3 no 0.062 0 0 1 17 DG Q5' 46 no 100.0 0.0 0.000 0.000 0.000 5 1 no 0.000 0 0 1 18 DT Q2' 1 no 100.0 100.0 2.332 2.332 0.000 24 6 no 0.047 0 0 1 18 DT Q5' 41 no 10.0 99.9 0.007 0.007 0.000 7 2 no 0.009 0 0 1 19 DG Q2' 2 no 100.0 99.0 0.789 0.797 0.008 23 7 no 0.113 0 0 1 19 DG Q2 54 no 100.0 100.0 2.271 2.272 0.001 1 0 no 0.041 0 0 1 19 DG Q5' 10 no 100.0 99.8 0.481 0.482 0.001 16 4 no 0.076 0 0 1 20 DG Q2' 8 no 100.0 100.0 2.010 2.010 0.000 16 2 no 0.023 0 0 1 20 DG Q2 53 no 100.0 100.0 2.054 2.054 0.000 1 0 no 0.025 0 0 1 20 DG Q5' 48 no 100.0 0.0 0.000 0.000 0.000 4 1 no 0.000 0 0 1 21 DG Q2' 38 no 100.0 100.0 0.452 0.452 0.000 7 0 no 0.012 0 0 1 21 DG Q2 52 no 100.0 100.0 1.784 1.784 0.000 1 0 no 0.045 0 0 1 21 DG Q5' 35 no 90.0 99.9 0.203 0.203 0.000 8 0 no 0.034 0 0 1 22 DT Q2' 34 no 100.0 100.0 1.758 1.759 0.000 8 0 no 0.034 0 0 1 23 DG Q2' 15 no 100.0 100.0 1.064 1.064 0.000 14 2 no 0.009 0 0 1 23 DG Q2 51 no 100.0 99.9 0.810 0.811 0.001 1 0 no 0.079 0 0 1 23 DG Q5' 33 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0 1 24 DG Q2' 39 no 100.0 0.0 0.000 0.000 0.000 7 1 no 0.000 0 0 1 24 DG Q2 50 no 100.0 99.9 1.271 1.272 0.001 1 0 no 0.049 0 0 1 24 DG Q5' 32 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0 1 25 DG Q2' 11 no 100.0 99.8 0.326 0.326 0.001 15 1 no 0.032 0 0 1 25 DG Q2 49 no 100.0 100.0 1.950 1.951 0.000 1 0 no 0.052 0 0 1 25 DG Q5' 44 no 60.0 98.9 0.023 0.023 0.000 6 1 no 0.049 0 0 1 26 DT Q2' 30 no 100.0 100.0 1.009 1.009 0.000 9 2 no 0.004 0 0 1 26 DT Q5' 22 no 70.0 95.0 0.018 0.019 0.001 11 2 no 0.070 0 0 stop_ save_
Contact the webmaster for help, if required. Monday, May 20, 2024 7:09:17 PM GMT (wattos1)