NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
438494 | 2k4y | 15812 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2k4y save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 131 _Stereo_assign_list.Swap_count 0 _Stereo_assign_list.Swap_percentage 0.0 _Stereo_assign_list.Deassign_count 2 _Stereo_assign_list.Deassign_percentage 1.5 _Stereo_assign_list.Model_count 20 _Stereo_assign_list.Total_e_low_states 0.677 _Stereo_assign_list.Total_e_high_states 8.307 _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 LYS QB 130 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 3 LYS QG 129 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 4 GLY QA 18 no 100.0 0.0 0.000 0.038 0.038 16 8 no 0.493 0 0 1 5 ILE QG 26 no 100.0 0.0 0.000 0.000 0.000 14 10 no 0.045 0 0 1 6 GLY QA 24 no 100.0 0.0 0.000 0.006 0.006 14 8 no 0.148 0 0 1 7 LEU QB 32 no 70.0 100.0 0.025 0.025 0.000 12 2 no 0.000 0 0 1 7 LEU QD 88 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 8 ASN QB 28 no 100.0 99.2 0.104 0.104 0.001 13 0 no 0.070 0 0 1 8 ASN QD 25 no 100.0 0.0 0.000 0.001 0.001 14 10 no 0.059 0 0 1 9 GLU QB 10 no 100.0 95.3 0.490 0.514 0.024 17 6 no 0.176 0 0 1 9 GLU QG 29 no 100.0 98.8 0.298 0.301 0.003 13 4 no 0.061 0 0 1 10 VAL QG 12 no 100.0 100.0 3.655 3.655 0.000 16 4 no 0.000 0 0 1 11 GLU QB 63 no 100.0 93.4 0.089 0.096 0.006 8 2 no 0.132 0 0 1 11 GLU QG 113 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 12 ILE QG 87 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 13 LYS QB 69 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0 1 13 LYS QD 128 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 13 LYS QE 95 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0 1 13 LYS QG 86 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 14 SER QB 17 no 100.0 0.0 0.000 0.004 0.004 16 8 no 0.112 0 0 1 15 LYS QB 16 no 100.0 0.0 0.000 0.003 0.003 16 8 no 0.110 0 0 1 15 LYS QD 41 no 100.0 0.0 0.000 0.001 0.001 10 0 no 0.096 0 0 1 15 LYS QE 118 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0 1 15 LYS QG 60 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0 1 16 VAL QG 20 no 55.0 100.0 0.108 0.108 0.000 14 2 no 0.000 0 0 1 17 LYS QB 6 no 100.0 39.6 0.017 0.044 0.026 21 8 no 0.185 0 0 1 17 LYS QD 117 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0 1 17 LYS QE 38 no 100.0 0.0 0.000 0.002 0.002 12 12 no 0.087 0 0 1 17 LYS QG 47 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.063 0 0 1 18 VAL QG 3 no 100.0 0.0 0.000 0.000 0.000 22 8 no 0.000 0 0 1 19 ILE QG 30 no 100.0 0.0 0.000 0.001 0.001 12 0 no 0.062 0 0 1 20 GLY QA 23 no 100.0 0.0 0.000 0.009 0.009 14 8 no 0.174 0 0 1 21 ILE QG 2 no 100.0 0.0 0.000 0.000 0.000 22 8 no 0.000 0 0 1 22 VAL QG 37 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.000 0 0 1 23 PRO QB 127 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 23 PRO QD 46 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.059 0 0 1 23 PRO QG 85 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 24 GLU QB 112 no 100.0 0.0 0.000 0.017 0.017 4 0 no 0.278 0 0 1 24 GLU QG 126 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 25 SER QB 5 no 100.0 0.0 0.000 0.025 0.025 22 12 no 0.195 0 0 1 26 LYS QB 111 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 26 LYS QD 84 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 26 LYS QG 110 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 27 VAL QG 11 no 35.0 100.0 0.000 0.000 0.000 16 4 no 0.000 0 0 1 28 ARG QB 68 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0 1 28 ARG QD 59 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.021 0 0 1 28 ARG QG 83 no 25.0 4.4 0.006 0.136 0.130 6 0 yes 1.610 1 1 1 29 ARG QB 109 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.093 0 0 1 29 ARG QD 82 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.006 0 0 1 29 ARG QG 108 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 30 LYS QB 58 no 100.0 0.0 0.000 0.004 0.004 8 0 no 0.114 0 0 1 30 LYS QD 107 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 30 LYS QG 51 no 15.0 100.0 0.003 0.003 0.000 9 0 no 0.000 0 0 1 31 ILE QG 106 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 32 MET QB 62 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0 1 32 MET QG 61 no 100.0 0.0 0.000 0.027 0.027 8 2 no 0.737 0 1 1 33 ASP QB 50 no 100.0 99.8 0.148 0.148 0.000 9 0 no 0.054 0 0 1 34 MET QB 8 no 100.0 0.0 0.000 0.003 0.003 18 8 no 0.095 0 0 1 34 MET QG 21 no 100.0 0.0 0.000 0.001 0.001 14 4 no 0.087 0 0 1 35 GLY QA 90 no 35.0 95.3 0.394 0.413 0.019 6 2 no 0.529 0 1 1 36 ILE QG 35 no 100.0 0.0 0.000 0.005 0.005 12 4 no 0.098 0 0 1 37 VAL QG 22 no 70.0 100.0 0.578 0.578 0.000 14 6 no 0.000 0 0 1 38 ARG QB 105 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 38 ARG QG 67 no 100.0 0.0 0.000 0.001 0.001 8 4 no 0.084 0 0 1 39 GLY QA 19 no 100.0 0.0 0.000 0.002 0.002 16 16 no 0.087 0 0 1 41 GLU QB 81 no 0.0 0.0 0.000 0.034 0.034 6 0 no 0.244 0 0 1 41 GLU QG 57 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.041 0 0 1 42 ILE QG 56 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0 1 43 TYR QB 45 no 100.0 0.0 0.000 0.001 0.001 10 4 no 0.066 0 0 1 44 ILE QG 80 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 45 GLU QB 55 no 100.0 0.0 0.000 0.090 0.090 8 0 yes 1.156 1 2 1 45 GLU QG 79 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 46 GLY QA 27 no 5.0 100.0 0.000 0.000 0.000 13 0 no 0.000 0 0 1 47 LYS QB 15 no 100.0 0.0 0.000 0.003 0.003 16 8 no 0.138 0 0 1 47 LYS QE 34 no 100.0 0.0 0.000 0.001 0.001 12 4 no 0.114 0 0 1 47 LYS QG 40 no 100.0 0.0 0.000 0.034 0.034 10 0 no 0.564 0 1 1 49 PRO QB 131 no 10.0 100.0 0.000 0.000 0.000 1 0 no 0.000 0 0 1 49 PRO QD 125 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 50 MET QB 124 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 50 MET QG 123 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 51 GLY QA 49 no 100.0 0.0 0.000 0.003 0.003 10 8 no 0.138 0 0 1 52 ASP QB 44 no 100.0 0.0 0.000 0.008 0.008 10 4 no 0.259 0 0 1 53 PRO QB 94 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.013 0 0 1 53 PRO QD 122 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 53 PRO QG 116 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.023 0 0 1 54 ILE QG 78 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 56 LEU QB 70 no 100.0 97.6 0.365 0.374 0.009 7 0 no 0.219 0 0 1 56 LEU QD 77 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 57 ARG QB 33 no 90.0 0.0 0.000 0.014 0.014 12 4 no 0.222 0 0 1 57 ARG QD 36 no 100.0 0.0 0.000 0.002 0.002 12 8 no 0.175 0 0 1 57 ARG QG 31 no 25.0 96.4 0.023 0.024 0.001 12 2 no 0.105 0 0 1 58 LEU QB 76 no 100.0 0.0 0.000 0.010 0.010 6 0 no 0.363 0 0 1 58 LEU QD 121 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 59 ARG QB 115 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.003 0 0 1 59 ARG QD 93 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.003 0 0 1 59 ARG QG 54 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0 1 60 GLY QA 114 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.040 0 0 1 61 TYR QB 66 no 100.0 0.0 0.000 0.015 0.015 8 4 no 0.247 0 0 1 62 SER QB 48 no 100.0 0.0 0.000 0.029 0.029 10 6 no 0.242 0 0 1 63 LEU QB 104 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.076 0 0 1 63 LEU QD 4 no 100.0 0.0 0.000 0.000 0.000 22 12 no 0.000 0 0 1 64 SER QB 14 no 0.0 0.0 0.000 0.021 0.021 16 8 no 0.265 0 0 1 65 LEU QB 103 no 0.0 0.0 0.000 0.001 0.001 4 0 no 0.108 0 0 1 65 LEU QD 102 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 66 ARG QB 53 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.010 0 0 1 66 ARG QD 75 no 100.0 0.0 0.000 0.009 0.009 6 0 no 0.351 0 0 1 66 ARG QG 101 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.159 0 0 1 67 LYS QB 65 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.012 0 0 1 67 LYS QD 74 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.032 0 0 1 67 LYS QE 92 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.083 0 0 1 67 LYS QG 73 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.001 0 0 1 68 SER QB 100 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 69 GLU QB 39 no 100.0 99.8 0.823 0.825 0.002 10 0 no 0.094 0 0 1 69 GLU QG 89 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.089 0 0 1 71 LYS QB 99 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 71 LYS QD 43 no 0.0 0.0 0.000 0.001 0.001 10 4 no 0.059 0 0 1 71 LYS QG 64 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.045 0 0 1 72 ASP QB 1 no 80.0 97.7 0.288 0.295 0.007 26 6 no 0.153 0 0 1 73 ILE QG 52 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0 1 74 LEU QB 42 no 100.0 0.0 0.000 0.005 0.005 10 4 no 0.107 0 0 1 74 LEU QD 13 no 100.0 0.0 0.000 0.000 0.000 16 8 no 0.000 0 0 1 75 VAL QG 7 no 95.0 100.0 0.214 0.214 0.000 19 4 no 0.000 0 0 1 76 GLU QB 72 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.110 0 0 1 76 GLU QG 98 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 77 VAL QG 91 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0 1 78 LEU QB 97 no 100.0 0.0 0.000 0.006 0.006 4 0 no 0.146 0 0 1 78 LEU QD 9 no 100.0 0.0 0.000 0.000 0.000 18 12 no 0.000 0 0 1 79 LEU QB 96 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.121 0 0 1 79 LEU QD 71 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 80 GLU QB 120 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.132 0 0 1 80 GLU QG 119 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 stop_ save_
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