NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
429350 | 2jm2 | 7262 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2jm2 save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 29 _Stereo_assign_list.Swap_count 1 _Stereo_assign_list.Swap_percentage 3.4 _Stereo_assign_list.Deassign_count 6 _Stereo_assign_list.Deassign_percentage 20.7 _Stereo_assign_list.Model_count 20 _Stereo_assign_list.Total_e_low_states 6.386 _Stereo_assign_list.Total_e_high_states 10.513 _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 4 ARG QB 24 no 60.0 9.1 0.011 0.117 0.107 4 0 no 0.542 0 3 1 5 CYS QB 14 no 90.0 97.5 0.196 0.201 0.005 8 4 no 0.173 0 0 1 6 PRO QB 8 no 100.0 100.0 0.000 0.000 0.000 10 6 no 0.043 0 0 1 6 PRO QD 3 no 100.0 99.4 0.559 0.563 0.003 21 10 no 0.138 0 0 1 7 GLY QA 23 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 8 CYS QB 13 no 70.0 66.7 0.140 0.209 0.070 8 0 no 0.473 0 0 1 10 GLN QB 16 no 65.0 6.9 0.018 0.257 0.240 6 0 no 0.835 0 9 1 13 GLN QB 18 no 70.0 25.4 0.253 0.997 0.744 5 0 yes 1.303 8 17 1 16 CYS QB 2 no 90.0 58.5 0.534 0.913 0.379 21 8 yes 1.193 1 14 1 17 PRO QB 6 no 100.0 99.5 0.053 0.053 0.000 12 8 no 0.371 0 0 1 17 PRO QD 1 no 100.0 0.0 0.000 0.001 0.001 30 16 no 0.077 0 0 1 18 GLY QA 22 no 45.0 53.3 0.002 0.004 0.002 4 0 no 0.092 0 0 1 19 GLY QA 21 no 50.0 79.9 0.036 0.045 0.009 4 0 no 0.189 0 0 1 20 CYS QB 12 no 80.0 36.1 0.260 0.719 0.460 8 0 no 0.992 0 16 1 22 GLU QB 28 no 100.0 0.0 0.000 0.102 0.102 2 0 no 0.451 0 0 1 23 GLU QB 27 no 70.0 3.5 0.021 0.584 0.563 2 0 yes 1.136 2 17 1 24 GLU QB 26 no 80.0 2.9 0.024 0.817 0.794 2 0 yes 1.185 5 20 1 29 PRO QD 29 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 1 31 GLU QB 17 no 85.0 67.1 0.513 0.763 0.251 5 0 no 0.999 0 6 1 35 GLU QB 9 no 75.0 55.6 0.054 0.097 0.043 9 0 no 0.490 0 0 1 37 GLU QB 11 no 35.0 11.0 0.023 0.213 0.189 8 0 no 0.686 0 7 1 38 GLY QA 20 no 70.0 40.2 0.075 0.187 0.112 4 0 no 0.585 0 6 1 39 CYS QB 10 yes 80.0 9.9 0.110 1.121 1.010 8 0 yes 1.374 7 25 1 40 LEU QD 5 no 75.0 95.9 1.015 1.059 0.044 13 0 no 0.398 0 0 1 41 ARG QB 4 no 75.0 27.2 0.087 0.321 0.234 16 0 no 0.845 0 8 1 42 ARG QB 7 no 90.0 52.2 0.094 0.180 0.086 10 0 no 0.748 0 6 1 43 GLU QB 25 no 85.0 3.4 0.032 0.956 0.924 2 0 yes 1.275 7 22 1 44 GLY QA 19 no 65.0 52.9 0.018 0.033 0.016 4 0 no 0.266 0 0 1 45 GLN QB 15 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 stop_ save_
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