NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
597570 | 2myh | 25452 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2myh save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 55 _Stereo_assign_list.Swap_count 26 _Stereo_assign_list.Swap_percentage 47.3 _Stereo_assign_list.Deassign_count 55 _Stereo_assign_list.Deassign_percentage 100.0 _Stereo_assign_list.Model_count 20 _Stereo_assign_list.Total_e_low_states 1527113.625 _Stereo_assign_list.Total_e_high_states 1541702.000 _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 1 CYS QB 47 yes 100.0 1.0 289.980 30516.791 30226.811 170 86 yes 27.535 3211 3260 1 3 SER QB 14 no 45.0 0.0 4.531 34822.391 34817.859 264 126 yes 26.222 5098 5131 1 4 LYS QB 44 no 85.0 0.4 112.416 25457.262 25344.846 184 72 yes 23.857 3495 3570 1 5 ASN QB 40 yes 90.0 0.3 74.283 26995.707 26921.424 197 98 yes 21.231 3773 3788 1 5 ASN QD 4 no 70.0 0.0 17.375 47059.484 47042.109 357 173 yes 23.337 6969 7004 1 6 GLU QB 33 yes 100.0 1.7 283.471 16982.564 16699.094 222 89 yes 21.040 4116 4204 1 6 GLU QG 9 no 95.0 0.2 80.043 32531.574 32451.531 300 136 yes 22.538 5831 5888 1 7 ARG QB 36 no 40.0 0.0 5.481 13622.324 13616.843 218 100 yes 18.818 4185 4304 1 7 ARG QG 52 yes 80.0 0.7 73.291 11087.409 11014.118 156 70 yes 18.629 3033 3064 1 8 CYS QB 19 yes 100.0 1.1 199.457 18088.629 17889.172 259 122 yes 21.131 4766 4928 1 9 GLY QA 37 no 100.0 4.7 667.685 14322.641 13654.956 212 106 yes 21.075 4009 4065 1 10 ASN QB 17 yes 100.0 3.6 605.715 16885.055 16279.340 262 121 yes 19.627 4751 4836 1 10 ASN QD 7 yes 100.0 2.0 507.531 24911.619 24404.088 316 156 yes 17.917 5939 6029 1 12 LEU QB 54 no 55.0 0.2 43.926 19040.662 18996.736 152 70 yes 22.481 2894 2941 1 12 LEU QD 16 no 45.0 0.0 8.373 25556.760 25548.387 263 131 yes 19.427 5197 5229 1 13 TYR QB 12 yes 100.0 0.6 132.412 21788.371 21655.959 278 131 yes 17.715 5175 5266 1 14 GLY QA 11 yes 100.0 0.4 154.676 43682.391 43527.715 297 148 yes 21.183 5756 5850 1 16 LYS QB 34 no 40.0 0.0 2.676 28558.357 28555.682 221 100 yes 23.521 4274 4297 1 16 LYS QG 50 no 40.0 0.1 15.924 21814.982 21799.059 159 75 yes 24.074 3031 3057 1 17 GLY QA 15 yes 100.0 2.8 643.727 22839.936 22196.209 263 131 yes 20.760 5018 5078 1 18 PRO QB 18 no 100.0 3.6 931.363 26053.234 25121.871 260 123 yes 24.736 4931 5046 1 18 PRO QD 8 yes 100.0 0.5 138.551 26584.180 26445.629 303 143 yes 22.873 5734 5755 1 18 PRO QG 42 no 95.0 0.3 35.383 13863.573 13828.190 190 86 yes 22.997 3622 3657 1 19 GLY QA 24 no 100.0 4.9 1151.787 23722.877 22571.090 243 135 yes 25.826 4495 4640 1 20 CYS QB 23 no 45.0 0.5 134.139 24653.969 24519.830 243 124 yes 24.130 4550 4660 1 21 CYS QB 13 yes 100.0 3.5 1755.445 50469.410 48713.965 266 124 yes 29.126 5166 5209 1 22 ASN QB 3 no 55.0 0.0 9.117 75175.703 75166.586 360 175 yes 29.620 6952 6993 1 22 ASN QD 1 yes 75.0 0.2 136.781 86217.563 86080.781 368 184 yes 31.916 7164 7211 1 23 GLY QA 21 yes 100.0 2.6 745.680 28901.973 28156.293 248 122 yes 25.255 4613 4736 1 24 LYS QB 46 yes 80.0 1.9 300.595 15765.818 15465.224 171 74 yes 22.269 3281 3321 1 24 LYS QG 45 no 45.0 0.0 5.906 18973.314 18967.408 175 85 yes 25.114 3366 3386 1 25 CYS QB 31 no 100.0 3.4 534.164 15616.583 15082.419 232 107 yes 20.738 4353 4413 1 26 ILE QG 43 no 70.0 0.8 109.083 14249.813 14140.730 189 89 yes 18.424 3683 3723 1 27 CYS QB 39 no 100.0 1.1 149.408 13967.766 13818.357 204 88 yes 14.720 3580 3746 1 28 ARG QB 32 yes 75.0 0.2 36.143 19086.486 19050.344 224 100 yes 17.814 4129 4209 1 28 ARG QG 49 no 45.0 0.3 59.850 17851.016 17791.166 166 74 yes 18.910 3217 3262 1 30 VAL QG 25 yes 80.0 0.9 234.277 26901.189 26666.912 242 121 yes 19.746 4598 4664 1 31 PRO QB 22 yes 100.0 0.4 287.609 66615.133 66327.523 247 106 yes 28.126 4767 4800 1 31 PRO QD 30 yes 100.0 0.8 374.309 47746.840 47372.531 233 115 yes 25.904 4409 4415 1 31 PRO QG 41 yes 95.0 0.3 169.594 52363.270 52193.676 191 87 yes 27.597 3680 3680 1 32 ARG QB 35 no 40.0 0.4 208.613 49226.941 49018.328 220 91 yes 25.208 4146 4179 1 33 LYS QB 29 yes 85.0 0.5 219.547 46558.254 46338.707 234 101 yes 25.582 4455 4475 1 33 LYS QG 55 no 75.0 1.6 511.273 32495.740 31984.467 146 67 yes 27.046 2810 2826 1 34 GLY QA 10 no 90.0 2.4 815.070 34058.926 33243.855 297 144 yes 21.350 5502 5685 1 35 VAL QG 38 no 85.0 0.3 58.861 20762.932 20704.070 211 102 yes 18.518 4092 4127 1 36 ASN QB 5 no 65.0 0.0 4.785 25728.176 25723.391 334 174 yes 18.674 6405 6482 1 36 ASN QD 2 yes 75.0 0.5 176.965 36874.648 36697.684 366 188 yes 20.569 6964 7044 1 37 SER QB 28 no 70.0 0.1 22.693 16535.932 16513.238 237 113 yes 16.907 4477 4539 1 38 CYS QB 6 yes 100.0 1.4 206.092 15177.039 14970.947 329 159 yes 16.298 6133 6305 1 39 ARG QB 53 yes 100.0 1.2 109.769 9519.561 9409.792 153 71 yes 15.009 2953 2995 1 39 ARG QD 27 no 80.0 1.5 249.140 16110.352 15861.212 239 109 yes 16.165 4446 4523 1 39 ARG QG 51 yes 90.0 0.6 63.518 10485.513 10421.995 159 78 yes 15.249 3023 3061 1 40 CYS QB 48 yes 100.0 0.8 141.910 16860.461 16718.551 169 82 yes 21.291 3096 3133 1 41 MET QB 20 no 100.0 2.0 445.885 22581.730 22135.846 252 106 yes 19.199 4804 4836 1 41 MET QG 26 no 55.0 0.5 132.555 27381.418 27248.863 240 140 yes 21.316 4572 4625 stop_ save_
Contact the webmaster for help, if required. Saturday, June 8, 2024 7:54:12 AM GMT (wattos1)