NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
371841 | 1cxr | 4509 | cing | recoord | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1cxr save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 50 _Stereo_assign_list.Swap_count 9 _Stereo_assign_list.Swap_percentage 18.0 _Stereo_assign_list.Deassign_count 15 _Stereo_assign_list.Deassign_percentage 30.0 _Stereo_assign_list.Model_count 10 _Stereo_assign_list.Total_e_low_states 55.406 _Stereo_assign_list.Total_e_high_states 238.185 _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 3 CYS QB 4 no 30.0 1.7 0.116 6.685 6.569 13 6 yes 2.329 11 18 1 4 CYS QB 48 no 60.0 80.0 0.012 0.015 0.003 1 0 no 0.183 0 0 1 5 PRO QB 50 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0 1 5 PRO QD 16 no 80.0 30.3 0.146 0.483 0.337 6 1 yes 1.258 2 3 1 5 PRO QG 30 no 100.0 93.4 1.936 2.072 0.137 4 2 yes 1.093 1 1 1 6 SER QB 47 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 1 7 ILE QG 34 no 70.0 31.3 0.158 0.504 0.346 3 0 yes 1.522 1 5 1 8 VAL QG 41 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 10 ARG QB 33 no 50.0 77.5 0.149 0.192 0.043 3 0 no 0.324 0 0 1 10 ARG QD 40 no 100.0 100.0 0.000 0.000 0.000 2 0 no 0.024 0 0 1 11 SER QB 39 yes 80.0 45.6 0.250 0.548 0.299 2 0 yes 1.021 1 5 1 12 ASN QB 3 no 80.0 44.0 0.512 1.163 0.651 13 4 no 0.593 0 4 1 12 ASN QD 21 yes 100.0 68.2 0.285 0.417 0.132 6 4 no 0.490 0 0 1 13 PHE QB 19 no 100.0 50.7 0.837 1.652 0.815 6 2 yes 1.120 1 4 1 13 PHE QD 1 no 80.0 79.1 54.317 68.679 14.362 14 7 yes 4.335 24 50 1 13 PHE QE 18 no 80.0 88.1 28.286 32.110 3.824 6 2 yes 3.417 6 10 1 14 ASN QB 9 yes 100.0 44.5 0.302 0.678 0.376 8 4 no 0.374 0 0 1 14 ASN QD 20 yes 100.0 98.6 0.255 0.258 0.004 6 4 no 0.191 0 0 1 15 VAL QG 22 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0 1 16 CYS QB 35 no 30.0 100.0 0.010 0.010 0.000 3 1 no 0.000 0 0 1 17 ARG QB 15 no 80.0 54.5 0.379 0.695 0.316 6 0 no 0.816 0 6 1 17 ARG QD 28 no 10.0 5.8 0.028 0.485 0.457 4 0 yes 1.242 2 4 1 17 ARG QG 27 no 60.0 9.0 0.113 1.249 1.137 4 0 yes 1.664 3 11 1 18 LEU QB 29 no 90.0 42.8 1.001 2.339 1.339 4 1 yes 3.192 1 7 1 18 LEU QD 42 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0 1 19 PRO QD 46 no 100.0 100.0 0.013 0.013 0.000 1 0 no 0.265 0 0 1 20 GLY QA 45 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 1 23 GLU QB 26 no 100.0 90.2 0.452 0.501 0.049 4 0 no 0.231 0 0 1 25 ILE QG 44 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 1 26 CYS QB 6 no 100.0 41.5 3.295 7.932 4.637 10 3 yes 1.988 7 27 1 29 TYR QB 17 no 50.0 36.5 0.134 0.366 0.232 6 2 no 0.960 0 7 1 29 TYR QD 31 no 100.0 99.5 5.805 5.836 0.031 4 3 no 0.391 0 0 1 29 TYR QE 49 no 100.0 100.0 5.668 5.668 0.000 1 1 no 0.000 0 0 1 31 GLY QA 38 no 70.0 73.8 0.054 0.073 0.019 2 0 no 0.364 0 0 1 32 CYS QB 2 no 100.0 74.6 7.722 10.353 2.632 13 1 yes 1.441 4 12 1 33 ILE QG 7 no 30.0 5.1 0.031 0.612 0.581 8 2 no 0.834 0 6 1 34 ILE QG 14 no 100.0 94.6 0.050 0.053 0.003 6 0 no 0.701 0 1 1 35 ILE QG 25 yes 90.0 84.5 0.193 0.228 0.035 4 0 no 0.418 0 0 1 36 PRO QD 43 no 100.0 100.0 0.072 0.072 0.000 1 0 no 0.441 0 0 1 37 GLY QA 37 no 70.0 89.2 0.171 0.191 0.021 2 0 no 0.429 0 0 1 40 CYS QB 12 no 100.0 88.6 1.931 2.179 0.248 7 3 no 0.768 0 3 1 41 PRO QB 24 no 100.0 73.9 0.338 0.457 0.119 5 1 no 0.765 0 1 1 41 PRO QD 10 yes 100.0 68.3 0.419 0.613 0.194 8 5 no 0.768 0 3 1 42 GLY QA 36 no 50.0 14.9 0.012 0.084 0.071 2 0 no 0.353 0 0 1 43 ASP QB 23 no 60.0 57.6 1.296 2.251 0.956 5 1 no 0.000 0 0 1 44 TYR QB 13 no 60.0 16.4 0.498 3.044 2.545 7 4 yes 1.096 1 4 1 44 TYR QD 5 yes 100.0 69.5 24.703 35.562 10.859 11 5 yes 1.943 12 23 1 44 TYR QE 11 yes 100.0 99.2 40.220 40.550 0.331 7 1 no 0.827 0 3 1 46 ASN QB 8 no 40.0 10.2 0.075 0.730 0.655 8 4 no 0.635 0 3 1 46 ASN QD 32 yes 100.0 93.2 0.539 0.578 0.040 4 4 no 0.391 0 0 stop_ save_
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