NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
522826 | 2lc1 | 17586 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lc1 save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 90 _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 30 _Stereo_assign_list.Total_e_low_states 0.073 _Stereo_assign_list.Total_e_high_states 60.755 _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 HIS QB 56 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.065 0 0 1 8 SER QB 87 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.038 0 0 1 9 VAL QG 17 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.040 0 0 1 11 LEU QB 86 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 11 LEU QD 85 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.005 0 0 1 12 GLN QB 55 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.122 0 0 1 12 GLN QG 84 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 14 ASP QB 54 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 15 ASP QB 83 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 19 ARG QB 22 no 100.0 99.3 1.132 1.139 0.007 8 0 no 0.130 0 0 1 21 TYR QB 82 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 22 GLN QG 53 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.008 0 0 1 23 LEU QB 12 no 100.0 99.9 1.135 1.136 0.001 12 4 no 0.115 0 0 1 23 LEU QD 2 no 100.0 100.0 8.771 8.772 0.002 21 5 no 0.073 0 0 1 24 ARG QD 52 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.109 0 0 1 26 GLY QA 81 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 27 SER QB 19 no 100.0 99.5 1.262 1.268 0.006 9 0 no 0.134 0 0 1 28 ASN QB 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 28 ASN QD 18 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.073 0 0 1 30 ILE QG 90 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 1 31 GLY QA 5 no 100.0 99.8 2.249 2.253 0.004 17 3 no 0.147 0 0 1 32 ARG QB 28 no 100.0 100.0 0.167 0.167 0.000 7 1 no 0.000 0 0 1 32 ARG QG 88 no 0.0 0.0 0.000 0.004 0.004 2 2 no 0.147 0 0 1 33 GLY QA 27 no 100.0 100.0 1.331 1.331 0.001 7 1 no 0.097 0 0 1 34 GLN QB 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 34 GLN QG 51 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 35 ASP QB 78 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 37 GLN QB 50 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.097 0 0 1 37 GLN QG 49 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.011 0 0 1 38 PHE QB 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 39 ARG QB 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.055 0 0 1 39 ARG QD 31 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.024 0 0 1 39 ARG QG 48 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.018 0 0 1 40 LEU QB 60 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0 1 40 LEU QD 11 no 100.0 0.0 0.000 0.001 0.001 12 4 no 0.135 0 0 1 41 PRO QD 32 no 0.0 0.0 0.000 0.001 0.001 6 4 no 0.135 0 0 1 42 ASP QB 47 no 100.0 99.9 1.983 1.986 0.003 4 0 no 0.115 0 0 1 45 VAL QG 10 no 100.0 0.0 0.000 0.001 0.001 12 4 no 0.068 0 0 1 46 SER QB 46 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 47 ARG QB 75 no 0.0 0.0 0.000 0.001 0.001 2 0 no 0.152 0 0 1 48 ARG QG 26 no 100.0 100.0 2.190 2.191 0.001 7 0 no 0.054 0 0 1 49 HIS QB 24 no 100.0 99.9 1.898 1.899 0.001 8 2 no 0.085 0 0 1 50 LEU QB 7 no 100.0 99.9 0.546 0.547 0.001 15 5 no 0.054 0 0 1 50 LEU QD 8 no 100.0 100.0 2.702 2.702 0.000 13 3 no 0.003 0 0 1 51 GLU QB 34 no 100.0 99.9 1.008 1.009 0.001 5 0 no 0.076 0 0 1 51 GLU QG 45 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 52 ILE QG 74 no 10.0 100.0 0.002 0.002 0.000 2 0 no 0.000 0 0 1 53 ARG QD 73 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 54 TRP QB 9 no 100.0 99.5 0.643 0.646 0.003 12 3 no 0.111 0 0 1 56 GLY QA 37 no 100.0 99.9 2.664 2.665 0.002 5 1 no 0.093 0 0 1 57 GLN QB 36 no 100.0 99.9 0.937 0.937 0.000 5 1 no 0.088 0 0 1 58 VAL QG 72 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 60 LEU QB 44 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.112 0 0 1 60 LEU QD 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 61 LEU QB 14 no 100.0 97.6 0.152 0.156 0.004 11 2 no 0.090 0 0 1 61 LEU QD 43 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.044 0 0 1 63 ASP QB 30 no 0.0 0.0 0.000 0.001 0.001 6 0 no 0.119 0 0 1 64 LEU QD 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.007 0 0 1 66 SER QB 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.009 0 0 1 68 ASN QB 59 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.017 0 0 1 68 ASN QD 58 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.017 0 0 1 69 GLY QA 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 72 VAL QG 42 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 73 ASN QB 67 no 100.0 100.0 0.617 0.617 0.000 2 0 no 0.060 0 0 1 73 ASN QD 66 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.051 0 0 1 76 PRO QB 41 no 100.0 100.0 1.038 1.038 0.000 4 0 no 0.054 0 0 1 76 PRO QD 40 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.013 0 0 1 77 VAL QG 1 no 100.0 100.0 2.178 2.179 0.000 21 3 no 0.059 0 0 1 78 GLN QG 65 no 0.0 0.0 0.000 0.001 0.001 2 0 no 0.087 0 0 1 79 GLU QB 29 no 100.0 100.0 1.071 1.071 0.000 6 0 no 0.031 0 0 1 79 GLU QG 64 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.014 0 0 1 80 TRP QB 6 no 100.0 99.3 0.953 0.960 0.007 15 5 no 0.135 0 0 1 82 LEU QD 21 no 100.0 100.0 8.590 8.590 0.000 9 2 no 0.050 0 0 1 84 ASP QB 23 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0 1 86 ASP QB 39 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.033 0 0 1 87 VAL QG 15 no 100.0 100.0 0.971 0.971 0.000 10 0 no 0.046 0 0 1 89 ARG QB 63 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 90 LEU QB 25 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0 1 90 LEU QD 4 no 100.0 100.0 2.456 2.456 0.000 19 7 no 0.035 0 0 1 91 GLY QA 33 no 100.0 100.0 0.173 0.173 0.000 5 0 no 0.005 0 0 1 93 SER QB 57 no 100.0 0.0 0.000 0.001 0.001 4 2 no 0.063 0 0 1 94 GLU QB 38 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.022 0 0 1 95 ILE QG 89 no 3.3 98.8 0.030 0.031 0.000 1 0 no 0.093 0 0 1 97 VAL QG 3 no 100.0 99.9 4.158 4.161 0.003 19 1 no 0.070 0 0 1 98 ARG QB 13 no 100.0 100.0 1.744 1.745 0.001 11 2 no 0.053 0 0 1 98 ARG QD 62 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.002 0 0 1 98 ARG QG 35 no 100.0 98.1 0.179 0.183 0.003 5 1 no 0.109 0 0 1 99 MET QB 16 no 100.0 100.0 2.644 2.644 0.000 10 2 no 0.049 0 0 1 99 MET QG 20 no 100.0 100.0 2.200 2.201 0.000 9 2 no 0.050 0 0 1 100 HIS QB 61 no 100.0 100.0 0.906 0.906 0.000 3 0 no 0.000 0 0 stop_ save_
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