NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
369258 | 1b9r | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1b9r save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 76 _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 15 _Stereo_assign_list.Total_e_low_states 0.859 _Stereo_assign_list.Total_e_high_states 39.086 _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 PRO QB 43 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 1 PRO QD 18 no 100.0 0.0 0.000 0.001 0.001 10 0 no 0.060 0 0 1 2 ARG QG 42 no 0.0 0.0 0.000 0.007 0.007 6 0 no 0.276 0 0 1 3 VAL QG 3 no 100.0 97.3 3.389 3.482 0.093 27 2 no 0.304 0 0 1 4 VAL QG 9 no 100.0 100.0 0.235 0.235 0.000 16 0 no 0.000 0 0 1 5 PHE QB 15 no 100.0 100.0 0.062 0.062 0.000 11 3 no 0.000 0 0 1 6 ILE QG 74 no 0.0 0.0 0.000 0.028 0.028 2 0 no 0.382 0 0 1 8 GLU QB 60 no 13.3 83.8 0.005 0.006 0.001 3 0 no 0.093 0 0 1 8 GLU QG 57 no 100.0 0.0 0.000 0.006 0.006 4 0 no 0.125 0 0 1 9 GLN QB 73 no 100.0 100.0 0.074 0.074 0.000 2 0 no 0.000 0 0 1 10 SER QB 72 no 33.3 100.0 0.060 0.060 0.000 2 0 no 0.000 0 0 1 11 GLY QA 71 no 100.0 0.0 0.000 0.009 0.009 2 0 no 0.106 0 0 1 12 GLU QG 56 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 13 TYR QB 26 no 100.0 99.4 0.313 0.315 0.002 8 2 no 0.059 0 0 1 15 VAL QG 2 no 100.0 97.0 5.791 5.970 0.180 31 18 no 0.343 0 0 1 16 ASP QB 34 no 100.0 100.0 0.556 0.556 0.000 7 2 no 0.000 0 0 1 18 GLN QB 76 no 100.0 100.0 0.367 0.367 0.000 1 0 no 0.000 0 0 1 18 GLN QG 70 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.154 0 0 1 19 ASP QB 41 no 100.0 54.5 0.066 0.121 0.055 6 0 no 0.327 0 0 1 21 GLN QE 16 no 100.0 97.9 0.800 0.817 0.017 11 6 no 0.187 0 0 1 21 GLN QG 30 no 100.0 0.0 0.000 0.010 0.010 8 4 no 0.187 0 0 1 22 SER QB 17 no 100.0 100.0 0.115 0.115 0.000 10 0 no 0.000 0 0 1 26 VAL QG 4 no 100.0 98.6 5.154 5.226 0.072 23 10 no 0.343 0 0 1 29 GLN QE 75 no 100.0 100.0 0.496 0.496 0.000 1 0 no 0.000 0 0 1 30 ASN QB 13 no 100.0 55.2 0.057 0.104 0.047 12 6 no 0.205 0 0 1 30 ASN QD 8 no 100.0 99.4 1.300 1.308 0.007 17 10 no 0.106 0 0 1 32 VAL QG 1 no 100.0 97.6 2.188 2.242 0.053 31 10 no 0.177 0 0 1 33 PRO QD 21 no 100.0 0.0 0.000 0.010 0.010 10 4 no 0.177 0 0 1 33 PRO QG 55 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 51 GLU QB 69 no 100.0 100.0 0.132 0.132 0.000 2 0 no 0.000 0 0 1 52 ILE QG 54 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.094 0 0 1 53 GLU QB 32 no 100.0 98.2 0.576 0.587 0.011 7 0 no 0.161 0 0 1 56 TRP QB 5 no 100.0 93.3 0.397 0.425 0.029 20 0 no 0.133 0 0 1 57 VAL QG 6 no 100.0 99.9 1.200 1.201 0.001 20 4 no 0.069 0 0 1 59 ILE QG 23 no 100.0 0.0 0.000 0.008 0.008 8 0 no 0.102 0 0 1 60 VAL QG 19 no 100.0 99.9 7.211 7.222 0.010 10 1 no 0.236 0 0 1 62 GLU QB 68 no 100.0 100.0 0.064 0.064 0.000 2 0 no 0.000 0 0 1 62 GLU QG 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 64 ASN QB 12 no 0.0 0.0 0.000 0.004 0.004 12 6 no 0.094 0 0 1 64 ASN QD 58 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0 1 65 PRO QD 29 no 100.0 0.0 0.000 0.001 0.001 8 4 no 0.085 0 0 1 66 ASP QB 53 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 68 ASN QB 25 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.023 0 0 1 68 ASN QD 33 no 80.0 97.8 0.015 0.015 0.000 7 2 no 0.070 0 0 1 69 ASP QB 52 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 70 LEU QD 51 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 71 LEU QD 50 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 72 GLN QB 24 no 100.0 100.0 0.043 0.043 0.000 8 2 no 0.000 0 0 1 72 GLN QE 44 no 86.7 100.0 0.732 0.732 0.000 5 2 no 0.000 0 0 1 72 GLN QG 49 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.009 0 0 1 73 SER QB 66 no 26.7 100.0 0.013 0.013 0.000 2 0 no 0.000 0 0 1 76 GLU QB 65 no 100.0 100.0 0.100 0.100 0.000 2 0 no 0.000 0 0 1 76 GLU QG 64 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 77 PRO QB 63 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 77 PRO QD 48 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 78 MET QB 47 no 100.0 100.0 0.259 0.259 0.000 4 0 no 0.000 0 0 1 78 MET QG 62 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 81 GLY QA 20 no 0.0 0.0 0.000 0.005 0.005 10 4 no 0.079 0 0 1 83 ARG QD 61 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.195 0 0 1 88 VAL QG 14 no 100.0 97.2 0.619 0.637 0.018 11 1 no 0.236 0 0 1 89 PHE QB 31 no 100.0 97.9 0.384 0.392 0.008 7 0 no 0.167 0 0 1 90 ILE QG 40 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 91 ASP QB 36 no 100.0 92.4 0.485 0.525 0.040 7 4 no 0.346 0 0 1 92 PRO QD 35 no 100.0 88.7 0.584 0.658 0.074 7 4 no 0.244 0 0 1 93 SER QB 46 no 86.7 99.9 0.223 0.224 0.000 4 0 no 0.066 0 0 1 94 MET QB 39 no 100.0 92.2 0.132 0.143 0.011 6 0 no 0.154 0 0 1 94 MET QG 38 no 100.0 0.0 0.000 0.006 0.006 6 0 no 0.169 0 0 1 95 ASP QB 10 no 100.0 69.8 0.063 0.091 0.027 12 0 no 0.255 0 0 1 96 GLY QA 45 no 100.0 99.9 0.962 0.963 0.001 4 0 no 0.064 0 0 1 99 VAL QG 7 no 100.0 100.0 2.317 2.317 0.000 18 1 no 0.019 0 0 1 100 ARG QB 28 no 100.0 100.0 0.361 0.361 0.000 8 4 no 0.031 0 0 1 100 ARG QD 59 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0 1 100 ARG QG 37 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 101 VAL QG 11 no 100.0 100.0 0.329 0.329 0.000 12 4 no 0.032 0 0 1 102 PRO QD 27 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.032 0 0 1 104 PRO QD 22 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0 stop_ save_
Contact the webmaster for help, if required. Monday, April 29, 2024 1:57:26 AM GMT (wattos1)