NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
405239 | 1x5c | 11114 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1x5c 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 0 _Stereo_assign_list.Deassign_percentage 0.0 _Stereo_assign_list.Model_count 20 _Stereo_assign_list.Total_e_low_states 0.068 _Stereo_assign_list.Total_e_high_states 880.678 _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 8 PRO QB 88 no 100.0 100.0 4.765 4.765 0.000 11 4 no 0.024 0 0 1 8 PRO QD 117 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0 1 8 PRO QG 77 no 100.0 100.0 0.986 0.986 0.000 13 2 no 0.005 0 0 1 9 VAL QG 7 no 100.0 100.0 51.482 51.482 0.001 55 22 no 0.031 0 0 1 10 LYS QB 91 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.033 0 0 1 10 LYS QE 125 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0 1 10 LYS QG 115 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.076 0 0 1 11 VAL QG 29 no 100.0 100.0 18.997 18.997 0.000 26 10 no 0.028 0 0 1 12 LEU QB 27 no 100.0 100.0 3.374 3.374 0.000 27 13 no 0.032 0 0 1 12 LEU QD 8 no 100.0 100.0 30.263 30.263 0.000 48 15 no 0.059 0 0 1 13 VAL QG 12 no 100.0 100.0 45.369 45.369 0.001 44 19 no 0.079 0 0 1 14 GLY QA 36 no 100.0 100.0 1.590 1.590 0.000 25 14 no 0.034 0 0 1 15 LYS QB 79 no 100.0 100.0 1.716 1.716 0.000 13 5 no 0.063 0 0 1 16 ASN QB 75 no 100.0 100.0 2.978 2.978 0.000 14 5 no 0.005 0 0 1 16 ASN QD 76 no 100.0 0.0 0.000 0.000 0.000 14 10 no 0.000 0 0 1 17 PHE QB 35 no 100.0 100.0 2.190 2.190 0.000 25 14 no 0.026 0 0 1 18 GLU QB 114 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.053 0 0 1 18 GLU QG 90 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.027 0 0 1 19 ASP QB 113 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.015 0 0 1 20 VAL QG 84 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.000 0 0 1 23 ASP QB 131 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0 1 24 GLU QG 119 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.016 0 0 1 25 LYS QG 118 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.008 0 0 1 26 LYS QB 73 no 100.0 99.9 0.355 0.355 0.000 14 3 no 0.027 0 0 1 26 LYS QD 70 no 100.0 100.0 2.411 2.411 0.001 15 4 no 0.039 0 0 1 26 LYS QG 72 no 100.0 99.8 0.447 0.448 0.001 14 3 no 0.065 0 0 1 27 ASN QB 21 no 100.0 100.0 6.574 6.574 0.000 29 8 no 0.026 0 0 1 27 ASN QD 49 no 100.0 100.0 6.457 6.457 0.000 21 11 no 0.012 0 0 1 28 VAL QG 15 no 100.0 100.0 37.965 37.965 0.000 36 12 no 0.017 0 0 1 29 PHE QB 19 no 100.0 100.0 4.415 4.416 0.001 30 7 no 0.045 0 0 1 30 VAL QG 4 no 100.0 100.0 47.040 47.040 0.000 57 15 no 0.020 0 0 1 31 GLU QB 44 no 100.0 100.0 2.745 2.745 0.000 22 8 no 0.020 0 0 1 32 PHE QB 31 no 100.0 100.0 4.967 4.967 0.000 25 8 no 0.032 0 0 1 33 TYR QB 87 no 100.0 100.0 1.628 1.628 0.000 11 0 no 0.000 0 0 1 35 PRO QB 100 no 100.0 100.0 4.642 4.642 0.000 8 0 no 0.000 0 0 1 35 PRO QD 41 no 100.0 100.0 2.541 2.542 0.001 22 0 no 0.105 0 0 1 36 TRP QB 99 no 100.0 100.0 1.960 1.960 0.000 8 0 no 0.000 0 0 1 37 CYS QB 54 no 100.0 100.0 1.104 1.104 0.000 19 1 no 0.011 0 0 1 38 GLY QA 92 no 100.0 100.0 4.847 4.847 0.001 10 2 no 0.061 0 0 1 39 HIS QB 104 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0 1 40 CYS QB 112 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 41 LYS QB 78 no 100.0 100.0 7.281 7.281 0.000 13 4 no 0.015 0 0 1 41 LYS QG 130 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 42 GLN QB 80 no 100.0 100.0 4.187 4.187 0.000 12 1 no 0.020 0 0 1 42 GLN QG 103 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.011 0 0 1 43 LEU QB 60 no 100.0 99.8 1.877 1.881 0.004 18 7 no 0.083 0 0 1 43 LEU QD 6 no 100.0 100.0 43.183 43.190 0.007 56 16 no 0.077 0 0 1 45 PRO QB 101 no 100.0 99.9 1.777 1.778 0.001 8 1 no 0.047 0 0 1 45 PRO QD 62 no 100.0 99.9 4.059 4.061 0.003 16 2 no 0.065 0 0 1 46 ILE QG 69 no 100.0 100.0 7.378 7.378 0.000 15 3 no 0.018 0 0 1 47 TRP QB 17 no 100.0 99.9 8.352 8.357 0.005 32 9 no 0.083 0 0 1 48 ASP QB 111 no 100.0 0.0 0.000 0.003 0.003 6 0 no 0.171 0 0 1 49 LYS QB 83 no 100.0 100.0 2.845 2.845 0.000 12 4 no 0.000 0 0 1 50 LEU QB 26 no 100.0 100.0 6.178 6.178 0.000 27 10 no 0.016 0 0 1 50 LEU QD 1 no 100.0 100.0 61.666 61.667 0.001 70 20 no 0.035 0 0 1 51 GLY QA 14 no 100.0 100.0 7.476 7.476 0.000 36 12 no 0.029 0 0 1 52 GLU QB 124 no 100.0 100.0 0.853 0.853 0.000 4 0 no 0.000 0 0 1 52 GLU QG 68 no 100.0 100.0 1.086 1.086 0.000 15 1 no 0.027 0 0 1 54 TYR QB 23 no 100.0 100.0 5.313 5.313 0.000 28 10 no 0.033 0 0 1 55 LYS QB 95 no 100.0 100.0 3.269 3.269 0.000 9 0 no 0.025 0 0 1 55 LYS QG 110 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 57 HIS QB 46 no 100.0 100.0 1.610 1.610 0.000 21 2 no 0.033 0 0 1 58 GLU QG 94 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.000 0 0 1 59 ASN QB 34 no 100.0 100.0 6.226 6.226 0.000 25 14 no 0.029 0 0 1 59 ASN QD 56 no 100.0 100.0 3.829 3.829 0.000 19 9 no 0.044 0 0 1 60 ILE QG 33 no 100.0 100.0 5.521 5.521 0.000 25 13 no 0.021 0 0 1 61 VAL QG 50 no 100.0 100.0 27.765 27.765 0.000 20 3 no 0.034 0 0 1 62 ILE QG 24 no 100.0 100.0 7.679 7.680 0.001 28 12 no 0.066 0 0 1 64 LYS QB 30 no 100.0 100.0 2.133 2.133 0.000 26 12 no 0.015 0 0 1 64 LYS QD 32 no 100.0 100.0 1.987 1.987 0.000 25 11 no 0.013 0 0 1 64 LYS QE 57 no 100.0 100.0 2.501 2.501 0.000 19 12 no 0.015 0 0 1 64 LYS QG 40 no 100.0 100.0 3.209 3.209 0.000 23 9 no 0.025 0 0 1 65 MET QB 55 no 100.0 100.0 5.424 5.424 0.000 19 5 no 0.000 0 0 1 65 MET QG 16 no 100.0 100.0 8.012 8.012 0.000 34 13 no 0.031 0 0 1 66 ASP QB 64 no 100.0 0.0 0.000 0.018 0.018 16 4 no 0.259 0 0 1 67 SER QB 20 no 100.0 100.0 1.342 1.342 0.000 29 8 no 0.016 0 0 1 70 ASN QB 45 no 100.0 0.0 0.000 0.000 0.000 22 12 no 0.036 0 0 1 70 ASN QD 66 no 100.0 0.0 0.000 0.001 0.001 16 8 no 0.142 0 0 1 71 GLU QG 123 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.003 0 0 1 72 VAL QG 10 no 100.0 100.0 22.764 22.765 0.000 46 10 no 0.030 0 0 1 75 VAL QG 13 no 100.0 100.0 21.467 21.467 0.000 37 15 no 0.013 0 0 1 76 LYS QB 86 no 100.0 100.0 2.052 2.052 0.000 11 0 no 0.004 0 0 1 76 LYS QD 129 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.005 0 0 1 76 LYS QG 98 no 100.0 100.0 2.212 2.212 0.000 8 0 no 0.006 0 0 1 77 VAL QG 5 no 100.0 100.0 41.398 41.398 0.000 57 17 no 0.031 0 0 1 78 HIS QB 122 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 80 PHE QB 63 no 100.0 100.0 2.604 2.604 0.000 16 3 no 0.009 0 0 1 81 PRO QB 52 no 100.0 100.0 3.849 3.849 0.000 20 5 no 0.035 0 0 1 81 PRO QD 93 no 100.0 100.0 1.433 1.434 0.000 10 4 no 0.047 0 0 1 83 LEU QB 25 no 100.0 100.0 3.577 3.577 0.000 27 8 no 0.006 0 0 1 83 LEU QD 2 no 100.0 100.0 48.759 48.759 0.000 65 16 no 0.026 0 0 1 84 LYS QB 18 no 100.0 100.0 5.209 5.209 0.000 31 14 no 0.013 0 0 1 84 LYS QD 53 no 100.0 100.0 1.056 1.056 0.000 20 10 no 0.032 0 0 1 84 LYS QE 85 no 100.0 0.0 0.000 0.000 0.000 12 12 no 0.004 0 0 1 84 LYS QG 47 no 100.0 100.0 4.897 4.899 0.002 21 5 no 0.099 0 0 1 85 PHE QB 38 no 100.0 100.0 4.404 4.404 0.000 23 1 no 0.009 0 0 1 86 PHE QB 67 no 100.0 100.0 2.865 2.865 0.000 16 9 no 0.019 0 0 1 87 PRO QB 71 no 100.0 100.0 1.675 1.675 0.000 14 0 no 0.011 0 0 1 87 PRO QD 39 no 100.0 100.0 1.870 1.870 0.000 23 8 no 0.019 0 0 1 89 SER QB 109 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.012 0 0 1 92 ARG QB 89 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.046 0 0 1 92 ARG QG 108 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.138 0 0 1 94 VAL QG 11 no 100.0 100.0 29.081 29.083 0.002 45 14 no 0.099 0 0 1 95 ILE QG 51 no 100.0 100.0 1.407 1.407 0.000 20 5 no 0.015 0 0 1 97 TYR QB 48 no 100.0 100.0 5.890 5.890 0.000 21 8 no 0.026 0 0 1 98 ASN QD 128 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 99 GLY QA 102 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.011 0 0 1 100 GLU QB 74 no 100.0 100.0 1.326 1.326 0.000 14 4 no 0.021 0 0 1 100 GLU QG 59 no 100.0 100.0 2.401 2.401 0.000 18 6 no 0.011 0 0 1 101 ARG QD 116 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.007 0 0 1 101 ARG QG 97 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.013 0 0 1 103 LEU QB 58 no 100.0 100.0 4.349 4.349 0.000 18 4 no 0.000 0 0 1 103 LEU QD 9 no 100.0 100.0 38.427 38.428 0.000 47 16 no 0.075 0 0 1 105 GLY QA 22 no 100.0 100.0 5.389 5.389 0.000 29 10 no 0.085 0 0 1 106 PHE QB 37 no 100.0 100.0 7.827 7.827 0.000 24 11 no 0.024 0 0 1 107 LYS QB 121 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.011 0 0 1 107 LYS QE 82 no 0.0 0.0 0.000 0.001 0.001 12 4 no 0.059 0 0 1 107 LYS QG 28 no 100.0 100.0 4.600 4.600 0.000 26 10 no 0.011 0 0 1 108 LYS QB 96 no 100.0 100.0 6.532 6.532 0.000 9 4 no 0.009 0 0 1 108 LYS QG 107 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.200 0 0 1 109 PHE QB 81 no 100.0 100.0 0.565 0.565 0.000 12 2 no 0.008 0 0 1 110 LEU QB 43 no 100.0 100.0 1.430 1.430 0.000 22 7 no 0.011 0 0 1 110 LEU QD 3 no 100.0 100.0 52.088 52.088 0.000 58 25 no 0.003 0 0 1 111 GLU QB 106 no 100.0 100.0 1.618 1.618 0.000 7 1 no 0.000 0 0 1 111 GLU QG 42 no 100.0 100.0 4.493 4.493 0.000 22 4 no 0.007 0 0 1 112 SER QB 65 no 100.0 100.0 1.107 1.107 0.000 16 6 no 0.006 0 0 1 113 GLY QA 127 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 114 GLY QA 61 no 100.0 100.0 2.166 2.166 0.000 16 2 no 0.000 0 0 1 115 GLN QB 126 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.096 0 0 1 115 GLN QG 105 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.002 0 0 1 117 GLY QA 120 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.258 0 0 stop_ save_
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