NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
655921 | 6xyi | 34486 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6xyi save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 42 _Stereo_assign_list.Swap_count 0 _Stereo_assign_list.Swap_percentage 0.0 _Stereo_assign_list.Deassign_count 1 _Stereo_assign_list.Deassign_percentage 2.4 _Stereo_assign_list.Model_count 10 _Stereo_assign_list.Total_e_low_states 8.924 _Stereo_assign_list.Total_e_high_states 83.022 _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 2 CYS QB 12 no 100.0 99.4 1.437 1.446 0.009 9 0 no 0.160 0 0 1 3 LYS QB 10 no 100.0 100.0 3.739 3.740 0.000 10 0 no 0.017 0 0 1 3 LYS QG 40 no 100.0 99.7 0.544 0.546 0.002 2 0 no 0.080 0 0 1 4 LYS QB 15 no 100.0 96.9 0.937 0.966 0.030 8 2 no 0.113 0 0 1 4 LYS QG 23 no 100.0 86.4 0.175 0.202 0.027 6 2 no 0.136 0 0 1 5 LEU QB 11 no 50.0 8.3 0.004 0.043 0.039 10 4 no 0.146 0 0 1 5 LEU QD 3 no 100.0 100.0 5.499 5.500 0.001 16 6 no 0.047 0 0 1 6 ASN QB 31 no 100.0 83.5 0.734 0.879 0.145 4 0 no 0.580 0 2 1 6 ASN QD 25 no 20.0 88.3 0.022 0.025 0.003 5 2 no 0.162 0 0 1 8 TYR QB 14 no 100.0 99.9 0.693 0.693 0.001 8 0 no 0.051 0 0 1 9 CYS QB 22 no 100.0 98.0 0.386 0.394 0.008 6 0 no 0.139 0 0 1 11 ARG QB 30 no 100.0 99.5 0.770 0.774 0.004 4 0 no 0.127 0 0 1 11 ARG QD 39 no 30.0 95.7 0.004 0.005 0.000 2 0 no 0.045 0 0 1 11 ARG QG 42 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 1 12 GLN QB 13 no 100.0 95.6 0.404 0.423 0.019 8 0 no 0.143 0 0 1 12 GLN QE 38 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 13 HIS QB 21 no 100.0 98.3 0.574 0.584 0.010 6 0 no 0.153 0 0 1 14 ARG QB 34 no 100.0 100.0 0.163 0.163 0.000 3 0 no 0.000 0 0 1 16 CYS QB 8 no 100.0 98.8 4.292 4.346 0.054 12 5 no 0.255 0 0 1 17 CYS QB 20 no 100.0 98.9 3.552 3.592 0.039 7 1 no 0.262 0 0 1 19 GLY QA 29 no 70.0 87.7 0.029 0.033 0.004 4 0 no 0.180 0 0 1 20 LEU QB 2 no 100.0 99.4 3.886 3.909 0.023 17 9 no 0.255 0 0 1 20 LEU QD 1 no 100.0 99.9 24.989 25.020 0.031 26 9 no 0.228 0 0 1 21 VAL QG 6 no 100.0 99.8 0.533 0.534 0.001 12 0 no 0.066 0 0 1 22 CYS QB 28 no 100.0 100.0 0.013 0.013 0.000 4 0 no 0.000 0 0 1 24 ARG QB 37 no 100.0 33.9 0.035 0.102 0.068 2 0 no 0.315 0 0 1 24 ARG QD 27 no 30.0 79.6 0.047 0.059 0.012 4 0 no 0.198 0 0 1 24 ARG QG 36 no 80.0 99.9 1.074 1.076 0.001 2 0 no 0.091 0 0 1 25 PRO QB 16 no 100.0 98.6 0.270 0.274 0.004 8 4 no 0.156 0 0 1 25 PRO QD 17 no 100.0 0.0 0.000 0.000 0.000 8 5 no 0.000 0 0 1 25 PRO QG 18 no 100.0 99.0 0.061 0.062 0.001 8 7 no 0.025 0 0 1 27 TYR QB 26 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 34 LEU QB 7 no 100.0 99.8 1.048 1.050 0.002 12 4 no 0.057 0 0 1 34 LEU QD 4 no 100.0 99.9 4.397 4.401 0.004 15 4 no 0.103 0 0 1 36 LYS QE 33 no 60.0 100.0 0.377 0.377 0.000 3 0 no 0.000 0 0 1 36 LYS QG 9 no 100.0 100.0 0.006 0.006 0.000 11 0 no 0.120 0 0 1 37 CYS QB 5 no 100.0 55.4 10.374 18.741 8.367 13 4 yes 3.031 10 10 1 39 ARG QB 24 no 100.0 99.8 0.208 0.209 0.000 5 1 no 0.049 0 0 1 39 ARG QG 35 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0 1 41 ARG QB 41 no 90.0 90.8 0.125 0.138 0.013 1 0 no 0.258 0 0 1 42 LYS QB 19 no 70.0 100.0 0.293 0.293 0.000 7 1 no 0.000 0 0 1 42 LYS QE 32 no 100.0 99.9 2.402 2.405 0.003 4 1 no 0.158 0 0 stop_ save_
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