NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
539852 | 2lrk | 18379 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lrk save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 52 _Stereo_assign_list.Swap_count 1 _Stereo_assign_list.Swap_percentage 1.9 _Stereo_assign_list.Deassign_count 0 _Stereo_assign_list.Deassign_percentage 0.0 _Stereo_assign_list.Model_count 21 _Stereo_assign_list.Total_e_low_states 0.492 _Stereo_assign_list.Total_e_high_states 41.432 _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 21 GLN QG 46 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.046 0 0 2 7 VAL QG 42 no 4.8 100.0 0.000 0.000 0.000 4 4 no 0.000 0 0 2 8 VAL QG 36 no 100.0 100.0 4.765 4.767 0.002 5 3 no 0.086 0 0 2 11 LEU QD 39 no 100.0 0.0 0.000 0.000 0.000 5 4 no 0.000 0 0 2 21 LEU QD 45 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 2 26 LEU QD 30 no 100.0 100.0 4.247 4.248 0.001 7 1 no 0.092 0 0 2 54 VAL QG 49 no 76.2 100.0 0.010 0.010 0.000 2 2 no 0.000 0 0 2 58 LEU QD 21 no 100.0 0.0 0.000 0.001 0.001 12 12 no 0.049 0 0 2 73 VAL QG 27 no 95.2 100.0 0.077 0.077 0.000 9 9 no 0.000 0 0 2 75 VAL QG 15 no 90.5 96.8 0.504 0.521 0.017 16 11 no 0.412 0 0 2 76 GLU QG 33 yes 95.2 92.7 0.190 0.205 0.015 6 6 no 0.383 0 0 2 79 LEU QD 18 no 100.0 83.9 0.004 0.005 0.001 14 10 no 0.096 0 0 2 81 LEU QD 52 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 2 86 LEU QD 12 no 4.8 100.0 0.000 0.000 0.000 20 14 no 0.000 0 0 2 90 LEU QD 3 no 100.0 99.6 3.269 3.283 0.014 25 18 no 0.106 0 0 2 94 LEU QD 26 no 71.4 100.0 0.050 0.050 0.000 9 9 no 0.000 0 0 2 97 LEU QD 6 no 100.0 100.0 0.357 0.357 0.000 23 15 no 0.000 0 0 2 101 LEU QD 9 no 100.0 98.8 1.141 1.155 0.013 22 18 no 0.196 0 0 3 7 VAL QG 41 no 4.8 100.0 0.000 0.000 0.000 4 4 no 0.000 0 0 3 8 VAL QG 35 no 100.0 100.0 4.767 4.769 0.002 5 3 no 0.095 0 0 3 11 LEU QD 38 no 100.0 0.0 0.000 0.000 0.000 5 4 no 0.000 0 0 3 21 LEU QD 44 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 3 26 LEU QD 29 no 100.0 100.0 2.990 2.990 0.000 7 1 no 0.008 0 0 3 54 VAL QG 48 no 76.2 100.0 0.010 0.010 0.000 2 2 no 0.000 0 0 3 58 LEU QD 20 no 100.0 0.0 0.000 0.001 0.001 12 12 no 0.051 0 0 3 73 VAL QG 25 no 95.2 100.0 0.078 0.078 0.000 9 9 no 0.000 0 0 3 75 VAL QG 14 no 90.5 96.8 0.496 0.513 0.017 16 11 no 0.383 0 0 3 76 GLU QG 32 no 95.2 19.5 0.040 0.205 0.165 6 6 no 0.412 0 0 3 79 LEU QD 17 no 100.0 32.9 0.002 0.005 0.003 14 10 no 0.096 0 0 3 81 LEU QD 51 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 3 86 LEU QD 11 no 4.8 100.0 0.000 0.000 0.000 20 14 no 0.000 0 0 3 90 LEU QD 2 no 100.0 99.6 3.219 3.233 0.014 25 18 no 0.106 0 0 3 94 LEU QD 24 no 66.7 100.0 0.023 0.023 0.000 9 9 no 0.000 0 0 3 97 LEU QD 5 no 100.0 100.0 0.335 0.335 0.000 23 15 no 0.000 0 0 3 101 LEU QD 8 no 100.0 99.9 0.645 0.646 0.001 22 18 no 0.058 0 0 4 7 VAL QG 40 no 4.8 100.0 0.000 0.000 0.000 4 4 no 0.000 0 0 4 8 VAL QG 34 no 100.0 100.0 4.776 4.778 0.002 5 3 no 0.090 0 0 4 11 LEU QD 37 no 100.0 0.0 0.000 0.000 0.000 5 4 no 0.000 0 0 4 21 LEU QD 43 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 4 26 LEU QD 28 no 100.0 100.0 2.984 2.984 0.000 7 1 no 0.011 0 0 4 54 VAL QG 47 no 76.2 100.0 0.010 0.010 0.000 2 2 no 0.000 0 0 4 58 LEU QD 19 no 100.0 0.0 0.000 0.001 0.001 12 12 no 0.050 0 0 4 73 VAL QG 23 no 90.5 100.0 0.121 0.121 0.000 9 9 no 0.000 0 0 4 75 VAL QG 13 no 100.0 77.2 0.638 0.826 0.189 16 11 no 0.222 0 0 4 76 GLU QG 31 no 95.2 56.8 0.019 0.033 0.014 6 6 no 0.412 0 0 4 79 LEU QD 16 no 100.0 83.1 0.004 0.005 0.001 14 10 no 0.096 0 0 4 81 LEU QD 50 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 4 86 LEU QD 10 no 81.0 99.2 0.074 0.074 0.001 20 14 no 0.088 0 0 4 90 LEU QD 1 no 100.0 99.6 3.905 3.920 0.014 25 18 no 0.106 0 0 4 94 LEU QD 22 no 71.4 100.0 0.050 0.050 0.000 9 9 no 0.000 0 0 4 97 LEU QD 4 no 100.0 99.2 0.489 0.493 0.004 23 15 no 0.100 0 0 4 101 LEU QD 7 no 100.0 99.9 0.648 0.649 0.001 22 18 no 0.058 0 0 stop_ save_
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