NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
408321 | 1yvc | 6574 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1yvc save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 79 _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 0.263 _Stereo_assign_list.Total_e_high_states 113.026 _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 5 LYS QB 72 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.028 0 0 1 5 LYS QG 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 6 PRO QD 78 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 8 MET QB 71 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 8 MET QG 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 9 LYS QB 70 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.051 0 0 1 10 ASN QB 46 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0 1 10 ASN QD 59 no 90.0 98.9 0.427 0.431 0.005 6 4 no 0.158 0 0 1 11 VAL QG 10 no 100.0 99.9 8.209 8.217 0.009 22 6 no 0.265 0 0 1 12 PRO QB 18 no 100.0 99.8 0.017 0.017 0.000 13 7 no 0.224 0 0 1 12 PRO QD 17 no 100.0 0.0 0.000 0.001 0.001 14 4 no 0.113 0 0 1 12 PRO QG 27 no 100.0 99.7 0.002 0.002 0.000 11 3 no 0.149 0 0 1 13 VAL QG 4 no 70.0 48.2 0.022 0.045 0.023 39 16 no 0.224 0 0 1 14 GLU QB 31 no 100.0 0.0 0.000 0.005 0.005 10 0 no 0.139 0 0 1 14 GLU QG 69 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.172 0 0 1 16 GLY QA 45 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.030 0 0 1 17 LYS QB 30 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.002 0 0 1 17 LYS QG 44 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.053 0 0 1 18 GLU QB 35 no 100.0 75.9 0.000 0.001 0.000 10 4 no 0.063 0 0 1 18 GLU QG 16 no 100.0 0.0 0.000 0.005 0.005 14 4 no 0.120 0 0 1 19 TYR QB 24 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.000 0 0 1 20 GLU QB 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 20 GLU QG 73 no 100.0 0.0 0.000 0.003 0.003 4 2 no 0.127 0 0 1 21 VAL QG 9 no 100.0 100.0 9.621 9.623 0.002 30 8 no 0.087 0 0 1 23 ILE QG 22 no 100.0 0.0 0.000 0.003 0.003 12 0 no 0.085 0 0 1 25 ASP QB 21 no 100.0 0.0 0.000 0.003 0.003 12 0 no 0.093 0 0 1 26 MET QB 68 no 90.0 100.0 0.075 0.075 0.000 4 0 no 0.000 0 0 1 26 MET QG 14 no 100.0 0.0 0.000 0.002 0.002 14 0 no 0.070 0 0 1 27 GLY QA 43 no 100.0 0.0 0.000 0.002 0.002 8 0 no 0.066 0 0 1 28 LYS QG 67 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 29 GLY QA 55 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.046 0 0 1 30 GLY QA 54 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.036 0 0 1 31 ASP QB 66 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 32 GLY QA 13 no 100.0 0.0 0.000 0.002 0.002 14 0 no 0.089 0 0 1 33 ILE QG 33 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.004 0 0 1 35 ARG QB 42 no 0.0 0.0 0.000 0.050 0.050 8 0 no 0.424 0 0 1 35 ARG QD 60 no 40.0 99.6 0.126 0.127 0.001 5 3 no 0.059 0 0 1 35 ARG QG 75 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 36 ILE QG 41 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.055 0 0 1 37 ASP QB 26 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.013 0 0 1 38 GLY QA 65 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 39 PHE QB 20 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0 1 40 VAL QG 8 no 100.0 99.9 11.782 11.793 0.011 31 5 no 0.131 0 0 1 41 VAL QG 3 no 100.0 100.0 20.630 20.636 0.007 40 6 no 0.096 0 0 1 42 PHE QB 53 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 43 VAL QG 7 no 100.0 99.5 5.271 5.299 0.028 32 6 no 0.207 0 0 1 44 PRO QB 58 no 100.0 0.0 0.000 0.004 0.004 6 4 no 0.103 0 0 1 44 PRO QD 52 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.050 0 0 1 45 ASN QB 34 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.043 0 0 1 45 ASN QD 36 no 100.0 0.0 0.000 0.009 0.009 10 8 no 0.183 0 0 1 47 GLU QB 64 no 100.0 0.0 0.000 0.015 0.015 4 0 no 0.201 0 0 1 48 LYS QB 40 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0 1 48 LYS QG 39 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0 1 49 GLY QA 38 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.050 0 0 1 51 VAL QG 23 no 100.0 100.0 3.056 3.056 0.000 12 2 no 0.031 0 0 1 52 ILE QG 25 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.026 0 0 1 53 ASN QB 61 no 0.0 0.0 0.000 0.001 0.001 5 5 no 0.065 0 0 1 53 ASN QD 28 no 10.0 36.2 0.002 0.006 0.004 11 9 no 0.137 0 0 1 54 VAL QG 2 no 100.0 99.9 17.500 17.513 0.013 41 10 no 0.173 0 0 1 55 LYS QB 51 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.070 0 0 1 56 VAL QG 1 no 100.0 100.0 10.443 10.447 0.004 46 7 no 0.097 0 0 1 59 VAL QG 5 no 100.0 100.0 15.832 15.835 0.003 35 5 no 0.076 0 0 1 60 LYS QB 50 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.081 0 0 1 60 LYS QD 74 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 60 LYS QE 57 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0 1 60 LYS QG 15 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.027 0 0 1 61 GLU QB 49 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 61 GLU QG 48 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.042 0 0 1 62 LYS QB 37 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0 1 62 LYS QG 63 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 63 PHE QB 12 no 100.0 0.0 0.000 0.000 0.000 14 0 no 0.000 0 0 1 65 PHE QB 19 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.014 0 0 1 67 GLU QB 47 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.040 0 0 1 67 GLU QG 29 no 100.0 0.0 0.000 0.005 0.005 10 0 no 0.150 0 0 1 68 ARG QB 32 no 0.0 0.0 0.000 0.017 0.017 10 2 no 0.172 0 0 1 68 ARG QG 62 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 69 VAL QG 6 no 100.0 99.9 5.396 5.403 0.006 33 12 no 0.120 0 0 1 70 LEU QB 56 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0 1 70 LEU QD 11 no 100.0 99.7 4.352 4.366 0.014 18 4 no 0.154 0 0 stop_ save_
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