NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
420247 | 2eem | 15140 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2eem save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 44 _Stereo_assign_list.Swap_count 0 _Stereo_assign_list.Swap_percentage 0.0 _Stereo_assign_list.Deassign_count 9 _Stereo_assign_list.Deassign_percentage 20.5 _Stereo_assign_list.Model_count 20 _Stereo_assign_list.Total_e_low_states 46.474 _Stereo_assign_list.Total_e_high_states 188.214 _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 1 SER QB 43 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 2 CYS QB 9 no 100.0 99.7 1.384 1.389 0.005 9 3 no 0.084 0 0 1 5 ARG QB 22 no 90.0 56.2 0.038 0.068 0.030 6 0 no 0.277 0 0 1 5 ARG QG 42 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.121 0 0 1 6 CYS QB 3 no 100.0 96.2 0.735 0.764 0.029 13 7 no 0.154 0 0 1 7 LYS QB 15 no 100.0 99.7 2.315 2.321 0.006 7 1 no 0.122 0 0 1 8 GLY QA 10 no 100.0 97.4 0.254 0.261 0.007 8 0 no 0.092 0 0 1 9 HIS QB 21 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.124 0 0 1 10 CYS QB 7 no 100.0 94.5 0.725 0.767 0.042 11 4 no 0.227 0 0 1 11 ARG QB 20 no 100.0 81.5 0.074 0.091 0.017 6 0 no 0.177 0 0 1 13 ARG QB 19 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.085 0 0 1 14 ARG QB 34 no 100.0 0.0 0.000 0.019 0.019 4 0 no 0.259 0 0 1 15 CYS QB 2 no 100.0 97.9 3.344 3.417 0.073 18 4 no 0.227 0 0 1 16 GLY QA 28 no 100.0 86.8 0.196 0.226 0.030 6 2 no 0.180 0 0 1 17 TYR QB 27 no 100.0 98.3 1.143 1.162 0.019 6 2 no 0.197 0 0 1 17 TYR QD 37 no 85.0 87.2 5.518 6.325 0.807 4 4 yes 1.132 1 7 1 18 TYR QB 18 no 100.0 100.0 0.787 0.787 0.000 6 0 no 0.000 0 0 1 18 TYR QD 40 no 100.0 99.9 36.377 36.397 0.021 3 3 no 0.222 0 0 1 18 TYR QE 30 no 100.0 100.0 22.784 22.789 0.005 5 1 no 0.201 0 0 1 20 SER QB 1 no 100.0 99.2 3.701 3.731 0.030 19 8 no 0.222 0 0 1 21 VAL QG 36 no 100.0 100.0 2.121 2.121 0.000 4 3 no 0.037 0 0 1 22 LEU QB 25 no 100.0 99.0 1.466 1.480 0.014 6 1 no 0.141 0 0 1 22 LEU QD 4 no 100.0 95.2 1.624 1.706 0.082 12 5 no 0.532 0 1 1 23 TYR QB 5 no 100.0 12.4 1.348 10.865 9.517 12 6 yes 3.743 28 28 1 23 TYR QD 44 no 70.0 89.4 4.508 5.044 0.537 2 2 yes 1.869 1 2 1 23 TYR QE 35 no 70.0 85.1 13.063 15.356 2.293 4 3 yes 3.491 10 15 1 24 ARG QB 13 no 100.0 67.5 2.862 4.242 1.380 8 4 yes 2.848 4 7 1 24 ARG QG 39 no 100.0 72.2 2.929 4.055 1.125 3 1 no 0.019 0 0 1 25 GLY QA 11 no 95.0 79.9 0.227 0.284 0.057 8 2 no 0.532 0 1 1 26 ARG QB 26 no 100.0 36.4 1.101 3.028 1.926 6 2 yes 2.553 14 14 1 26 ARG QG 33 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 27 CYS QB 24 no 100.0 100.0 0.379 0.379 0.000 6 1 no 0.000 0 0 1 28 TYR QB 17 no 100.0 99.3 1.500 1.510 0.010 6 0 no 0.140 0 0 1 28 TYR QD 16 no 65.0 46.1 10.896 23.640 12.744 7 3 yes 3.934 23 35 1 28 TYR QE 29 no 65.0 50.6 15.033 29.728 14.694 6 4 yes 3.623 36 37 1 29 CYS QB 14 no 100.0 99.9 0.235 0.235 0.000 7 0 no 0.049 0 0 1 30 LYS QB 32 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.038 0 0 1 30 LYS QG 41 no 95.0 94.9 0.127 0.134 0.007 2 0 no 0.178 0 0 1 31 CYS QB 8 no 100.0 57.8 0.144 0.248 0.105 10 0 no 0.285 0 0 1 32 LEU QB 12 no 90.0 68.5 1.467 2.141 0.675 8 3 yes 2.330 3 3 1 32 LEU QD 23 no 60.0 89.5 0.256 0.286 0.030 6 1 no 0.522 0 1 1 33 ARG QB 6 no 100.0 91.1 1.017 1.115 0.099 11 3 no 0.958 0 2 1 33 ARG QG 38 no 70.0 68.2 0.063 0.092 0.029 3 1 no 0.165 0 0 1 34 CYS QB 31 no 100.0 0.0 0.000 0.007 0.007 4 0 no 0.130 0 0 stop_ save_
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