NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
655266 | 6m6e | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6m6e save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 69 _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 10 _Stereo_assign_list.Total_e_low_states 0.570 _Stereo_assign_list.Total_e_high_states 232.820 _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 VAL QG 10 no 100.0 99.9 14.924 14.937 0.013 21 0 no 0.227 0 0 1 6 ARG QB 67 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.077 0 0 1 7 TYR QB 28 no 100.0 96.6 0.408 0.422 0.014 6 0 no 0.132 0 0 1 8 LEU QB 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 8 LEU QD 5 no 100.0 100.0 21.558 21.565 0.007 29 3 no 0.112 0 0 1 9 TYR QB 39 no 100.0 95.5 0.522 0.547 0.025 3 0 no 0.270 0 0 1 14 GLN QB 65 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.076 0 0 1 19 HIS QB 64 no 100.0 99.9 0.060 0.060 0.000 2 0 no 0.013 0 0 1 20 LEU QB 63 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 20 LEU QD 15 no 100.0 98.9 3.769 3.813 0.043 19 2 no 0.224 0 0 1 25 ASP QB 62 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.071 0 0 1 26 GLY QA 26 no 20.0 0.7 0.000 0.002 0.002 7 0 no 0.126 0 0 1 28 VAL QG 7 no 100.0 100.0 13.713 13.714 0.001 25 0 no 0.059 0 0 1 29 GLY QA 30 no 40.0 98.8 0.002 0.002 0.000 5 0 no 0.014 0 0 1 30 GLY QA 25 no 30.0 24.6 0.005 0.020 0.015 8 0 no 0.225 0 0 1 34 GLN QG 61 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 36 PRO QD 69 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 1 38 SER QB 60 no 100.0 100.0 0.010 0.010 0.000 2 0 no 0.113 0 0 1 39 LEU QB 59 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.024 0 0 1 39 LEU QD 2 no 100.0 99.8 12.630 12.659 0.029 32 5 no 0.202 0 0 1 40 LEU QD 8 no 100.0 99.9 30.685 30.701 0.016 24 4 no 0.125 0 0 1 41 GLN QG 58 no 0.0 0.0 0.000 0.004 0.004 2 0 no 0.148 0 0 1 45 LEU QD 4 no 100.0 99.8 14.513 14.540 0.027 29 0 no 0.231 0 0 1 46 LYS QB 36 no 100.0 99.6 1.521 1.527 0.007 4 0 no 0.130 0 0 1 47 PRO QB 57 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 48 GLY QA 56 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 49 VAL QG 3 no 100.0 99.7 16.116 16.161 0.045 30 2 no 0.219 0 0 1 53 LEU QD 1 no 100.0 99.8 8.244 8.261 0.018 34 0 no 0.152 0 0 1 54 GLY QA 23 no 100.0 100.0 0.023 0.023 0.000 11 3 no 0.200 0 0 1 55 VAL QG 9 no 100.0 99.8 13.267 13.296 0.029 23 3 no 0.169 0 0 1 59 ARG QB 55 no 100.0 100.0 0.014 0.014 0.000 2 0 no 0.145 0 0 1 60 PHE QB 35 no 100.0 100.0 0.018 0.018 0.000 4 0 no 0.000 0 0 1 61 LEU QB 54 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 61 LEU QD 11 no 100.0 100.0 8.626 8.629 0.002 21 1 no 0.078 0 0 1 62 CYS QB 53 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.049 0 0 1 63 GLN QG 52 no 100.0 100.0 0.001 0.001 0.000 2 0 no 0.057 0 0 1 66 ASP QB 51 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.089 0 0 1 67 GLY QA 34 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 69 LEU QB 50 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 69 LEU QD 6 no 100.0 99.6 11.132 11.180 0.048 28 5 no 0.219 0 0 1 71 GLY QA 27 no 100.0 97.8 0.001 0.001 0.000 6 0 no 0.076 0 0 1 72 SER QB 24 no 90.0 75.1 0.039 0.052 0.013 9 0 no 0.176 0 0 1 73 LEU QD 18 no 100.0 99.8 4.630 4.641 0.011 17 0 no 0.148 0 0 1 76 ASP QB 49 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.071 0 0 1 81 SER QB 37 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0 1 82 PHE QB 33 no 100.0 95.1 0.129 0.136 0.007 4 0 no 0.117 0 0 1 85 LEU QD 21 no 100.0 99.3 2.668 2.687 0.019 13 0 no 0.161 0 0 1 86 LEU QB 48 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 86 LEU QD 17 no 100.0 99.9 12.510 12.525 0.016 17 0 no 0.187 0 0 1 87 LEU QD 22 no 80.0 99.4 3.021 3.040 0.019 11 2 no 0.191 0 0 1 89 ASP QB 47 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.066 0 0 1 90 GLY QA 32 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 91 TYR QB 68 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0 1 93 VAL QG 16 no 100.0 99.9 11.116 11.125 0.010 18 0 no 0.138 0 0 1 95 GLN QB 38 no 100.0 99.8 2.412 2.416 0.004 3 0 no 0.112 0 0 1 96 SER QB 46 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.083 0 0 1 97 GLU QB 45 no 100.0 0.0 0.000 0.008 0.008 2 0 no 0.110 0 0 1 99 HIS QB 44 no 100.0 0.0 0.000 0.017 0.017 2 0 no 0.204 0 0 1 100 GLY QA 31 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.012 0 0 1 101 LEU QD 20 no 100.0 99.7 1.503 1.508 0.004 13 0 no 0.094 0 0 1 103 LEU QD 12 no 100.0 99.9 10.717 10.726 0.009 21 4 no 0.180 0 0 1 105 LEU QD 14 no 100.0 99.3 1.654 1.665 0.011 19 0 no 0.204 0 0 1 107 GLY QA 43 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 115 PRO QB 42 no 40.0 100.0 0.039 0.039 0.000 2 0 no 0.000 0 0 1 120 PRO QB 41 no 100.0 99.9 0.057 0.057 0.000 2 0 no 0.028 0 0 1 124 LEU QB 40 no 100.0 0.0 0.000 0.014 0.014 2 0 no 0.179 0 0 1 124 LEU QD 19 no 90.0 99.7 4.443 4.455 0.012 15 0 no 0.201 0 0 1 126 LEU QD 13 no 100.0 99.4 5.552 5.588 0.036 19 0 no 0.204 0 0 1 128 GLY QA 29 no 100.0 0.0 0.000 0.001 0.001 6 4 no 0.074 0 0 stop_ save_
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