NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
586645 | 2mj4 | 19704 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2mj4 save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 60 _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 0.846 _Stereo_assign_list.Total_e_high_states 218.535 _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 LEU QB 45 no 100.0 99.5 3.967 3.985 0.018 6 3 no 0.188 0 0 1 1 LEU QD 1 no 100.0 99.9 46.178 46.213 0.035 25 5 no 0.151 0 0 1 3 CYS QB 13 no 100.0 99.9 5.821 5.827 0.007 15 7 no 0.099 0 0 1 4 HIS QB 36 no 100.0 100.0 2.796 2.796 0.000 8 1 no 0.000 0 0 1 5 ASN QB 38 no 100.0 99.4 3.513 3.533 0.020 8 2 no 0.151 0 0 1 6 GLN QE 44 no 100.0 99.5 0.321 0.323 0.001 6 3 no 0.161 0 0 1 8 SER QB 47 no 100.0 99.3 0.505 0.509 0.003 5 0 no 0.100 0 0 1 10 GLN QB 32 no 100.0 94.6 0.892 0.943 0.051 9 4 no 0.298 0 0 1 11 PRO QB 58 no 100.0 99.6 0.681 0.684 0.003 2 2 no 0.110 0 0 1 11 PRO QD 46 no 100.0 95.2 0.984 1.033 0.050 6 4 no 0.298 0 0 1 11 PRO QG 60 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 1 12 PRO QB 42 no 100.0 86.4 0.351 0.407 0.055 6 2 no 0.221 0 0 1 12 PRO QD 49 no 100.0 74.5 0.008 0.011 0.003 4 2 no 0.110 0 0 1 12 PRO QG 57 no 100.0 100.0 0.767 0.767 0.000 2 1 no 0.000 0 0 1 17 CYS QB 21 no 100.0 99.7 3.822 3.834 0.012 11 5 no 0.119 0 0 1 19 GLY QA 56 no 100.0 100.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 20 GLU QB 8 no 100.0 99.3 3.294 3.318 0.024 17 8 no 0.136 0 0 1 22 ASN QB 12 no 100.0 99.6 7.733 7.760 0.027 15 7 no 0.162 0 0 1 22 ASN QD 9 no 100.0 96.8 1.962 2.028 0.065 16 7 no 0.229 0 0 1 23 CYS QB 7 no 100.0 99.8 7.925 7.940 0.014 17 8 no 0.138 0 0 1 24 TYR QB 17 no 100.0 99.1 1.871 1.887 0.016 13 4 no 0.202 0 0 1 25 LYS QB 24 no 100.0 97.8 2.575 2.633 0.058 10 2 no 0.228 0 0 1 27 TRP QB 5 no 100.0 99.2 4.004 4.035 0.031 19 2 no 0.146 0 0 1 28 TRP QB 6 no 100.0 100.0 4.823 4.824 0.001 19 5 no 0.034 0 0 1 32 ARG QB 55 no 60.0 100.0 0.171 0.171 0.000 2 0 no 0.000 0 0 1 33 GLY QA 54 no 100.0 100.0 0.000 0.000 0.000 2 0 no 0.012 0 0 1 35 ILE QG 31 no 100.0 100.0 1.030 1.030 0.000 9 0 no 0.000 0 0 1 36 ILE QG 18 no 100.0 99.7 4.242 4.253 0.011 11 2 no 0.174 0 0 1 38 ARG QB 20 no 100.0 100.0 1.635 1.635 0.000 11 5 no 0.011 0 0 1 38 ARG QG 41 no 100.0 99.7 0.067 0.068 0.000 6 1 no 0.053 0 0 1 39 GLY QA 43 no 100.0 99.8 5.112 5.124 0.012 6 3 no 0.105 0 0 1 40 CYS QB 37 no 100.0 99.0 2.742 2.770 0.028 8 2 no 0.173 0 0 1 41 GLY QA 40 no 100.0 100.0 2.369 2.369 0.000 7 3 no 0.000 0 0 1 42 CYS QB 23 no 100.0 99.5 2.601 2.614 0.013 11 7 no 0.089 0 0 1 43 PRO QB 53 no 100.0 100.0 0.206 0.206 0.000 2 0 no 0.000 0 0 1 43 PRO QD 27 no 100.0 99.5 4.310 4.334 0.023 10 4 no 0.129 0 0 1 43 PRO QG 52 no 100.0 100.0 0.006 0.006 0.000 2 0 no 0.000 0 0 1 45 VAL QG 15 no 100.0 100.0 7.375 7.378 0.003 14 3 no 0.068 0 0 1 46 LYS QB 33 no 100.0 96.2 1.196 1.243 0.047 9 6 no 0.209 0 0 1 47 PRO QB 51 no 100.0 100.0 0.095 0.095 0.000 2 0 no 0.000 0 0 1 47 PRO QD 39 no 100.0 96.6 0.796 0.824 0.028 8 4 no 0.175 0 0 1 47 PRO QG 59 no 100.0 95.5 0.539 0.565 0.025 1 0 no 0.167 0 0 1 48 GLY QA 50 no 100.0 97.3 0.145 0.149 0.004 3 0 no 0.064 0 0 1 49 VAL QG 3 no 100.0 99.9 25.711 25.731 0.019 20 6 no 0.132 0 0 1 50 ASN QB 16 no 100.0 98.8 1.975 2.000 0.024 13 2 no 0.196 0 0 1 50 ASN QD 19 no 100.0 99.9 1.324 1.326 0.002 11 3 no 0.066 0 0 1 51 LEU QB 11 no 100.0 97.3 1.897 1.949 0.052 15 7 no 0.176 0 0 1 51 LEU QD 2 no 100.0 99.9 19.317 19.328 0.010 22 8 no 0.117 0 0 1 52 ASN QD 48 no 95.0 100.0 0.535 0.535 0.000 4 1 no 0.000 0 0 1 53 CYS QB 26 no 100.0 99.9 8.438 8.443 0.004 10 4 no 0.091 0 0 1 54 CYS QB 35 no 100.0 100.0 1.548 1.548 0.000 8 1 no 0.000 0 0 1 55 ARG QB 34 no 100.0 99.6 1.371 1.376 0.005 8 1 no 0.075 0 0 1 55 ARG QG 28 no 100.0 100.0 4.683 4.685 0.002 10 5 no 0.058 0 0 1 57 ASP QB 25 no 100.0 99.8 3.037 3.043 0.006 10 3 no 0.078 0 0 1 58 ARG QB 22 no 100.0 99.3 0.126 0.127 0.001 11 6 no 0.069 0 0 1 58 ARG QD 29 no 100.0 100.0 1.524 1.525 0.001 10 7 no 0.037 0 0 1 58 ARG QG 10 no 100.0 97.7 0.537 0.549 0.012 15 7 no 0.134 0 0 1 59 CYS QB 30 no 100.0 100.0 0.975 0.975 0.000 9 0 no 0.000 0 0 1 60 ASN QB 14 no 100.0 99.6 2.052 2.060 0.008 15 8 no 0.138 0 0 1 60 ASN QD 4 no 100.0 99.7 3.207 3.215 0.008 20 13 no 0.100 0 0 stop_ save_
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