NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
446939 | 2knr | 16476 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2knr save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 142 _Stereo_assign_list.Swap_count 2 _Stereo_assign_list.Swap_percentage 1.4 _Stereo_assign_list.Deassign_count 13 _Stereo_assign_list.Deassign_percentage 9.2 _Stereo_assign_list.Model_count 20 _Stereo_assign_list.Total_e_low_states 53.042 _Stereo_assign_list.Total_e_high_states 474.840 _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 MET QB 142 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 5 ARG QD 134 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 6 LEU QB 22 no 90.0 78.6 8.803 11.204 2.402 26 10 yes 2.200 11 11 1 6 LEU QD 8 no 5.0 0.0 0.000 1.649 1.649 34 14 yes 1.651 19 22 1 7 LYS QB 84 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.044 0 0 1 7 LYS QG 102 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0 1 8 SER QB 71 no 100.0 0.0 0.000 0.001 0.001 14 0 no 0.116 0 0 1 9 GLU QB 51 no 100.0 99.9 1.963 1.966 0.002 19 3 no 0.182 0 0 1 9 GLU QG 96 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0 1 10 MET QB 27 no 100.0 99.9 1.078 1.078 0.001 25 8 no 0.076 0 0 1 11 PHE QB 35 no 100.0 99.8 6.351 6.361 0.010 23 6 no 0.185 0 0 1 11 PHE QD 25 no 55.0 25.5 6.257 24.495 18.238 25 6 yes 2.916 111 146 1 11 PHE QE 75 no 55.0 32.3 5.741 17.783 12.041 14 6 yes 3.340 57 82 1 12 VAL QG 33 no 100.0 0.0 0.000 0.000 0.000 24 8 no 0.000 0 0 1 13 SER QB 125 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 15 LEU QB 89 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.000 0 0 1 15 LEU QD 18 no 100.0 0.0 0.000 3.794 3.794 28 12 yes 2.513 19 28 1 18 ARG QB 124 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 18 ARG QG 123 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.100 0 0 1 19 VAL QG 7 no 100.0 0.0 0.000 0.017 0.017 34 4 no 0.191 0 0 1 20 PHE QB 101 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0 1 20 PHE QD 81 yes 90.0 89.8 18.161 20.227 2.067 12 0 yes 2.775 10 10 1 20 PHE QE 86 yes 90.0 88.4 19.561 22.122 2.561 12 3 yes 2.997 12 12 1 23 GLY QA 141 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 24 GLY QA 62 no 100.0 100.0 0.749 0.749 0.000 16 2 no 0.000 0 0 1 25 PHE QB 67 no 100.0 54.8 1.235 2.256 1.021 16 9 no 0.236 0 0 1 25 PHE QD 65 no 100.0 99.8 11.712 11.732 0.020 16 5 no 0.074 0 0 1 25 PHE QE 107 no 100.0 100.0 12.925 12.925 0.000 8 2 no 0.009 0 0 1 28 VAL QG 53 no 0.0 0.0 0.000 0.000 0.000 18 6 no 0.047 0 0 1 29 GLU QB 85 no 100.0 100.0 0.605 0.605 0.000 12 3 no 0.000 0 0 1 29 GLU QG 106 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0 1 30 LYS QB 41 no 100.0 99.8 1.304 1.307 0.002 22 5 no 0.096 0 0 1 30 LYS QD 74 no 100.0 98.9 1.027 1.039 0.012 14 6 no 0.213 0 0 1 30 LYS QE 110 no 100.0 0.0 0.000 0.000 0.000 8 6 no 0.000 0 0 1 30 LYS QG 31 no 85.0 75.7 0.020 0.026 0.006 24 6 no 0.141 0 0 1 31 LYS QD 83 no 100.0 100.0 0.976 0.976 0.000 12 2 no 0.045 0 0 1 31 LYS QG 80 no 65.0 100.0 0.037 0.037 0.000 12 0 no 0.000 0 0 1 32 GLY QA 57 no 100.0 100.0 0.329 0.329 0.000 17 0 no 0.004 0 0 1 34 GLU QB 50 no 100.0 99.9 1.106 1.107 0.002 19 0 no 0.093 0 0 1 34 GLU QG 38 no 100.0 99.7 1.997 2.003 0.005 22 3 no 0.163 0 0 1 37 GLY QA 43 no 100.0 100.0 2.326 2.327 0.000 21 2 no 0.055 0 0 1 40 PHE QB 20 no 100.0 99.8 2.557 2.562 0.005 26 9 no 0.157 0 0 1 40 PHE QD 16 no 95.0 95.2 50.995 53.585 2.591 28 8 yes 3.667 11 13 1 41 VAL QG 11 no 100.0 0.0 0.000 0.020 0.020 30 14 no 0.202 0 0 1 42 ARG QB 24 no 100.0 100.0 2.217 2.217 0.001 25 4 no 0.073 0 0 1 42 ARG QD 140 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.087 0 0 1 42 ARG QG 122 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.088 0 0 1 43 GLN QE 82 no 100.0 0.0 0.000 0.002 0.002 12 2 no 0.138 0 0 1 43 GLN QG 88 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.069 0 0 1 44 ARG QB 37 no 100.0 94.6 0.762 0.806 0.043 22 0 no 0.371 0 0 1 45 LEU QB 64 no 100.0 100.0 0.173 0.173 0.000 16 4 no 0.000 0 0 1 45 LEU QD 21 no 100.0 0.0 0.000 0.003 0.003 26 10 no 0.132 0 0 1 47 ASP QB 121 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 48 GLY QA 120 no 100.0 97.0 0.379 0.390 0.012 6 0 no 0.267 0 0 1 49 ARG QB 28 no 100.0 94.2 0.199 0.212 0.012 25 10 no 0.207 0 0 1 49 ARG QD 108 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.019 0 0 1 49 ARG QG 133 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.043 0 0 1 50 GLU QB 49 no 100.0 99.8 1.079 1.082 0.003 20 8 no 0.131 0 0 1 51 ASN QB 135 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0 1 51 ASN QD 60 no 100.0 99.1 2.017 2.036 0.019 17 5 no 0.222 0 0 1 52 LEU QB 17 no 85.0 54.9 0.049 0.089 0.040 28 12 no 0.374 0 0 1 52 LEU QD 10 no 0.0 0.0 0.000 0.032 0.032 30 14 no 0.782 0 1 1 53 TYR QB 23 no 95.0 99.8 0.082 0.082 0.000 26 11 no 0.049 0 0 1 53 TYR QD 13 no 100.0 100.0 53.069 53.069 0.000 29 8 no 0.062 0 0 1 53 TYR QE 19 no 100.0 100.0 15.775 15.777 0.002 26 6 no 0.084 0 0 1 54 GLY QA 105 no 100.0 0.0 0.000 0.027 0.027 8 2 no 0.000 0 0 1 55 PRO QB 139 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 57 PRO QD 119 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.120 0 0 1 58 GLN QE 118 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 59 SER QB 117 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.088 0 0 1 60 PHE QB 129 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0 1 60 PHE QD 58 no 90.0 88.2 14.033 15.908 1.874 17 1 yes 3.166 6 11 1 60 PHE QE 116 no 90.0 98.8 2.691 2.724 0.033 6 0 no 0.464 0 0 1 62 ASP QB 95 no 100.0 100.0 0.396 0.397 0.000 10 0 no 0.063 0 0 1 64 GLU QB 132 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.002 0 0 1 64 GLU QG 131 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 66 ILE QG 34 no 100.0 99.7 0.500 0.502 0.002 23 3 no 0.162 0 0 1 67 MET QG 115 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 68 ARG QB 90 no 100.0 100.0 0.891 0.891 0.000 11 0 no 0.005 0 0 1 70 GLU QB 94 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.032 0 0 1 71 ARG QB 103 no 100.0 100.0 2.648 2.648 0.000 8 1 no 0.023 0 0 1 71 ARG QG 97 no 100.0 99.9 1.315 1.316 0.002 10 1 no 0.124 0 0 1 72 ARG QB 78 no 100.0 99.9 4.079 4.083 0.004 13 2 no 0.140 0 0 1 72 ARG QD 138 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 72 ARG QG 61 no 100.0 100.0 0.239 0.239 0.000 16 2 no 0.000 0 0 1 73 PHE QB 26 no 100.0 100.0 0.459 0.459 0.000 25 7 no 0.015 0 0 1 73 PHE QD 39 no 100.0 100.0 39.292 39.294 0.002 22 4 no 0.092 0 0 1 73 PHE QE 66 no 100.0 100.0 33.773 33.774 0.000 16 6 no 0.049 0 0 1 74 GLU QB 68 no 100.0 99.8 0.268 0.269 0.001 15 0 no 0.049 0 0 1 74 GLU QG 56 no 70.0 100.0 0.010 0.010 0.000 17 0 no 0.000 0 0 1 76 ARG QB 36 no 100.0 99.9 1.328 1.329 0.001 23 10 no 0.124 0 0 1 76 ARG QD 109 no 100.0 0.0 0.000 0.000 0.000 8 6 no 0.000 0 0 1 77 LEU QB 14 no 100.0 100.0 0.875 0.875 0.000 29 14 no 0.000 0 0 1 77 LEU QD 4 no 100.0 96.8 13.790 14.246 0.456 50 22 yes 2.976 1 1 1 79 GLY QA 54 no 40.0 90.4 0.048 0.053 0.005 18 7 no 0.135 0 0 1 80 VAL QG 2 no 100.0 100.0 17.057 17.057 0.000 53 21 no 0.044 0 0 1 81 GLU QB 99 no 100.0 100.0 0.923 0.923 0.000 9 1 no 0.000 0 0 1 81 GLU QG 128 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.032 0 0 1 82 GLY QA 47 no 100.0 99.9 0.198 0.198 0.000 20 5 no 0.055 0 0 1 83 GLU QB 100 no 100.0 99.8 0.579 0.580 0.001 9 3 no 0.121 0 0 1 83 GLU QG 137 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 84 GLU QB 44 no 100.0 100.0 0.080 0.080 0.000 21 12 no 0.000 0 0 1 84 GLU QG 42 no 100.0 99.9 2.067 2.070 0.003 22 8 no 0.119 0 0 1 85 ILE QG 55 no 100.0 100.0 0.599 0.599 0.000 18 9 no 0.000 0 0 1 88 LEU QD 32 no 95.0 0.0 0.000 0.062 0.062 24 8 no 0.267 0 0 1 89 LEU QB 29 no 100.0 100.0 2.251 2.251 0.000 25 11 no 0.000 0 0 1 89 LEU QD 48 no 100.0 0.0 0.000 0.000 0.000 20 8 no 0.000 0 0 1 90 GLU QG 93 no 100.0 0.0 0.000 0.034 0.034 10 0 no 0.325 0 0 1 91 ARG QG 114 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 92 GLU QB 70 no 100.0 99.5 3.404 3.420 0.016 14 0 no 0.214 0 0 1 92 GLU QG 63 no 100.0 100.0 0.045 0.045 0.000 16 4 no 0.000 0 0 1 93 ARG QB 59 no 100.0 100.0 0.060 0.060 0.000 17 3 no 0.000 0 0 1 93 ARG QD 104 no 100.0 0.0 0.000 0.001 0.001 8 2 no 0.094 0 0 1 93 ARG QG 72 no 100.0 100.0 2.110 2.110 0.000 14 1 no 0.000 0 0 1 94 ARG QB 77 no 100.0 78.7 3.055 3.880 0.825 13 1 yes 2.034 7 8 1 95 PHE QB 98 no 90.0 85.3 0.062 0.072 0.011 9 1 no 0.128 0 0 1 95 PHE QD 127 no 45.0 70.5 1.865 2.646 0.781 6 2 yes 2.515 13 18 1 96 ASP QB 130 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 97 SER QB 113 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 98 ASP QB 126 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0 1 99 LEU QD 9 no 100.0 0.0 0.000 0.007 0.007 30 12 no 0.213 0 0 1 100 TRP QB 79 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.081 0 0 1 101 VAL QG 3 no 100.0 99.9 19.520 19.543 0.023 51 22 no 0.431 0 0 1 102 VAL QG 45 no 0.0 0.0 0.000 0.008 0.008 20 0 no 0.165 0 0 1 103 GLU QB 76 no 100.0 100.0 0.900 0.900 0.000 13 1 no 0.000 0 0 1 103 GLU QG 92 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0 1 104 ILE QG 30 no 100.0 99.1 2.140 2.160 0.020 24 2 no 0.202 0 0 1 105 GLU QB 73 no 5.0 98.8 0.023 0.024 0.000 14 6 no 0.051 0 0 1 107 ASP QB 112 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.074 0 0 1 108 GLU QB 91 no 100.0 0.0 0.000 0.004 0.004 10 0 no 0.112 0 0 1 109 ILE QG 15 no 100.0 99.8 2.746 2.751 0.005 28 8 no 0.084 0 0 1 110 GLY QA 46 no 100.0 99.9 1.656 1.658 0.001 20 3 no 0.087 0 0 1 112 LEU QB 12 no 100.0 98.5 1.116 1.133 0.017 29 6 no 0.191 0 0 1 112 LEU QD 1 no 100.0 99.7 7.315 7.335 0.021 60 9 no 0.179 0 0 1 113 LEU QD 6 no 100.0 0.0 0.000 1.973 1.973 36 20 yes 2.144 11 11 1 115 LEU QB 40 no 100.0 96.3 0.130 0.135 0.005 22 5 no 0.140 0 0 1 115 LEU QD 5 no 100.0 0.0 0.000 0.127 0.127 38 12 no 0.423 0 0 1 116 VAL QG 52 no 100.0 0.0 0.000 0.038 0.038 18 4 no 0.357 0 0 1 118 GLN QB 69 no 100.0 100.0 1.256 1.256 0.000 15 8 no 0.060 0 0 1 119 PRO QB 136 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 119 PRO QD 87 no 90.0 99.0 0.390 0.394 0.004 12 4 no 0.125 0 0 1 120 GLN QB 111 no 100.0 0.0 0.000 0.004 0.004 6 0 no 0.208 0 0 stop_ save_
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