NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
389519 | 1nnv | 5779 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1nnv save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 40 _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 20 _Stereo_assign_list.Total_e_low_states 0.185 _Stereo_assign_list.Total_e_high_states 56.214 _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 10 LYS QG 22 no 100.0 99.5 0.946 0.951 0.005 19 0 no 0.211 0 0 1 11 LEU QD 31 no 100.0 99.9 2.656 2.658 0.002 13 0 no 0.142 0 0 1 13 PRO QB 11 no 100.0 99.9 0.267 0.267 0.000 25 0 no 0.035 0 0 1 19 ILE QG 34 no 0.0 0.0 0.000 0.007 0.007 11 0 no 0.160 0 0 1 22 ASP QB 35 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 23 ILE QG 16 no 100.0 100.0 0.033 0.033 0.000 22 0 no 0.000 0 0 1 25 LEU QB 25 no 100.0 79.1 0.025 0.032 0.007 18 6 no 0.167 0 0 1 25 LEU QD 12 no 100.0 99.8 5.114 5.127 0.013 25 6 no 0.228 0 0 1 27 MET QG 21 no 100.0 100.0 0.274 0.274 0.000 19 0 no 0.028 0 0 1 31 ASN QB 15 no 65.0 96.8 0.052 0.053 0.002 22 0 no 0.150 0 0 1 34 PRO QB 24 no 40.0 98.8 0.034 0.034 0.000 19 6 no 0.041 0 0 1 34 PRO QD 18 no 75.0 99.3 0.143 0.144 0.001 20 7 no 0.107 0 0 1 37 ILE QG 23 no 100.0 99.9 1.203 1.204 0.001 19 1 no 0.107 0 0 1 41 ASN QB 38 no 65.0 80.6 0.137 0.171 0.033 2 0 no 0.308 0 0 1 41 ASN QD 32 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.044 0 0 1 42 LEU QD 30 no 100.0 99.6 4.068 4.084 0.016 14 0 no 0.252 0 0 1 43 GLN QG 40 no 90.0 99.5 0.537 0.540 0.003 1 1 no 0.134 0 0 1 44 PHE QB 29 no 100.0 100.0 0.000 0.000 0.000 15 0 no 0.066 0 0 1 48 GLY QA 17 no 95.0 99.6 0.273 0.274 0.001 20 4 no 0.079 0 0 1 50 VAL QG 37 no 45.0 99.4 0.170 0.171 0.001 4 1 no 0.087 0 0 1 53 VAL QG 5 no 100.0 99.9 1.520 1.520 0.001 44 1 no 0.041 0 0 1 59 TRP QB 9 no 75.0 97.5 0.310 0.318 0.008 27 0 no 0.150 0 0 1 63 ILE QG 8 no 100.0 100.0 1.327 1.327 0.000 28 0 no 0.027 0 0 1 69 PRO QB 28 no 90.0 98.4 0.248 0.252 0.004 15 0 no 0.129 0 0 1 71 GLU QB 20 no 50.0 99.1 0.238 0.240 0.002 20 8 no 0.084 0 0 1 71 GLU QG 19 no 90.0 99.7 1.261 1.265 0.003 20 8 no 0.088 0 0 1 72 TYR QB 6 no 100.0 99.8 0.841 0.843 0.002 35 9 no 0.087 0 0 1 75 VAL QG 27 no 100.0 100.0 0.319 0.319 0.000 15 0 no 0.000 0 0 1 77 VAL QG 7 no 100.0 99.9 4.849 4.852 0.003 32 1 no 0.103 0 0 1 79 LEU QD 4 no 100.0 99.9 11.819 11.828 0.010 45 8 no 0.191 0 0 1 83 GLN QB 33 no 100.0 98.6 0.376 0.382 0.005 11 0 no 0.160 0 0 1 88 ASP QB 13 no 75.0 100.0 0.671 0.672 0.000 23 3 no 0.041 0 0 1 89 VAL QG 2 no 100.0 100.0 4.295 4.296 0.001 52 0 no 0.096 0 0 1 94 LEU QD 1 no 100.0 99.8 6.061 6.075 0.014 75 10 no 0.176 0 0 1 97 HIS QB 10 no 40.0 91.1 0.050 0.055 0.005 26 0 no 0.192 0 0 1 102 ARG QB 26 no 15.0 100.0 0.004 0.004 0.000 17 2 no 0.000 0 0 1 102 ARG QD 36 no 10.0 90.8 0.004 0.004 0.000 5 2 no 0.054 0 0 1 102 ARG QG 39 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 1 106 VAL QG 3 no 100.0 99.9 5.783 5.789 0.006 46 0 no 0.132 0 0 1 108 TRP QB 14 no 15.0 80.4 0.119 0.148 0.029 22 0 no 0.217 0 0 stop_ save_
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