Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
555609 | 2lyi RC | 18726 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lyi
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 135
_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 0.739
_Stereo_assign_list.Total_e_high_states 256.774
_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 9 GLY QA 133 no 100.0 100.0 0.001 0.001 0.000 2 2 no 0.070 0 0
1 10 SER QB 91 no 40.0 98.6 0.120 0.122 0.002 7 1 no 0.111 0 0
1 11 LEU QB 120 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 11 LEU QD 5 no 100.0 100.0 18.131 18.132 0.001 46 15 no 0.056 0 0
1 12 GLY QA 93 no 90.0 95.4 0.396 0.415 0.019 7 4 no 0.179 0 0
1 13 ASP QB 115 no 100.0 100.0 0.562 0.562 0.000 4 2 no 0.031 0 0
1 14 GLN QB 75 no 10.0 100.0 0.015 0.015 0.000 9 2 no 0.000 0 0
1 14 GLN QE 28 no 100.0 99.5 3.814 3.835 0.021 20 7 no 0.163 0 0
1 14 GLN QG 48 no 100.0 97.8 0.266 0.272 0.006 13 5 no 0.104 0 0
1 15 LEU QD 1 no 100.0 99.7 8.805 8.830 0.024 57 10 no 0.187 0 0
1 19 LEU QD 72 no 100.0 99.9 5.386 5.389 0.003 9 0 no 0.110 0 0
1 21 SER QB 95 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 23 LEU QB 62 no 100.0 96.9 0.930 0.959 0.029 11 3 no 0.184 0 0
1 23 LEU QD 18 no 100.0 100.0 9.519 9.520 0.001 29 2 no 0.048 0 0
1 25 LYS QB 51 no 100.0 97.8 1.147 1.172 0.025 13 6 no 0.156 0 0
1 25 LYS QG 79 no 100.0 99.9 0.790 0.791 0.001 8 0 no 0.048 0 0
1 27 ASN QB 74 no 100.0 98.6 0.792 0.803 0.011 9 1 no 0.164 0 0
1 27 ASN QD 39 no 100.0 99.1 1.666 1.680 0.015 16 4 no 0.148 0 0
1 29 LEU QB 78 no 100.0 98.8 0.055 0.055 0.001 8 0 no 0.033 0 0
1 29 LEU QD 4 no 100.0 99.6 7.555 7.589 0.034 46 13 no 0.184 0 0
1 30 LYS QG 101 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.010 0 0
1 32 VAL QG 2 no 100.0 99.9 13.499 13.516 0.017 52 16 no 0.101 0 0
1 33 SER QB 83 no 100.0 99.9 2.059 2.062 0.003 8 1 no 0.060 0 0
1 35 SER QB 128 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 36 LYS QB 132 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 36 LYS QG 123 no 10.0 100.0 0.114 0.114 0.000 3 1 no 0.000 0 0
1 37 PRO QB 131 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 37 PRO QD 43 no 100.0 97.1 0.065 0.067 0.002 15 4 no 0.071 0 0
1 37 PRO QG 34 no 100.0 99.4 2.144 2.156 0.012 18 6 no 0.101 0 0
1 38 SER QB 86 no 50.0 99.1 0.193 0.195 0.002 8 2 no 0.060 0 0
1 41 VAL QG 11 no 100.0 99.7 8.042 8.063 0.021 38 12 no 0.163 0 0
1 43 VAL QG 77 no 100.0 98.5 0.852 0.865 0.013 8 0 no 0.159 0 0
1 45 ILE QG 53 no 100.0 94.0 0.000 0.000 0.000 12 1 no 0.060 0 0
1 46 VAL QG 20 no 100.0 99.9 2.843 2.844 0.002 24 4 no 0.073 0 0
1 49 GLY QA 12 no 100.0 99.8 1.681 1.685 0.004 35 12 no 0.071 0 0
1 50 LEU QB 55 no 100.0 100.0 4.878 4.878 0.000 12 2 no 0.036 0 0
1 50 LEU QD 67 no 100.0 100.0 0.377 0.377 0.000 10 2 no 0.020 0 0
1 51 LYS QG 119 no 10.0 96.1 0.075 0.078 0.003 3 0 no 0.105 0 0
1 52 LYS QB 135 no 100.0 100.0 0.212 0.212 0.000 1 0 no 0.000 0 0
1 52 LYS QG 113 no 100.0 99.4 0.512 0.515 0.003 4 0 no 0.062 0 0
1 54 LEU QB 65 no 100.0 100.0 5.702 5.702 0.000 10 0 no 0.020 0 0
1 54 LEU QD 38 no 100.0 100.0 1.867 1.867 0.000 16 3 no 0.014 0 0
1 55 GLY QA 104 no 100.0 100.0 0.474 0.474 0.000 5 0 no 0.000 0 0
1 57 LEU QB 25 no 100.0 100.0 3.001 3.001 0.000 22 7 no 0.021 0 0
1 57 LEU QD 42 no 100.0 100.0 3.138 3.138 0.000 15 2 no 0.016 0 0
1 59 ILE QG 32 no 100.0 99.7 0.362 0.363 0.001 19 12 no 0.039 0 0
1 60 ASN QB 45 no 100.0 98.3 2.146 2.183 0.037 15 5 no 0.244 0 0
1 60 ASN QD 109 no 100.0 0.0 0.000 0.000 0.000 5 3 no 0.000 0 0
1 62 GLY QA 118 no 100.0 100.0 0.392 0.392 0.000 3 0 no 0.000 0 0
1 63 VAL QG 10 no 100.0 99.9 4.643 4.645 0.003 41 16 no 0.060 0 0
1 66 GLN QB 82 no 100.0 99.9 0.577 0.578 0.000 8 1 no 0.032 0 0
1 66 GLN QE 64 no 50.0 97.6 0.030 0.031 0.001 11 6 no 0.082 0 0
1 66 GLN QG 61 no 100.0 100.0 0.455 0.455 0.000 11 0 no 0.000 0 0
1 67 LEU QB 47 no 100.0 100.0 0.336 0.336 0.000 14 2 no 0.000 0 0
1 67 LEU QD 15 no 100.0 100.0 12.550 12.551 0.000 32 9 no 0.043 0 0
1 71 VAL QG 44 no 100.0 0.0 0.000 0.000 0.000 15 5 no 0.000 0 0
1 73 GLN QE 98 no 100.0 99.9 0.975 0.976 0.001 6 1 no 0.088 0 0
1 73 GLN QG 107 no 30.0 78.1 0.016 0.020 0.004 5 2 no 0.088 0 0
1 75 VAL QG 17 no 100.0 98.1 0.197 0.201 0.004 31 4 no 0.073 0 0
1 77 ASN QB 108 no 50.0 100.0 0.012 0.012 0.000 5 3 no 0.000 0 0
1 77 ASN QD 57 no 100.0 99.7 0.001 0.001 0.000 12 3 no 0.091 0 0
1 78 VAL QG 6 no 100.0 99.9 6.706 6.710 0.004 45 12 no 0.107 0 0
1 79 ARG QB 130 no 100.0 100.0 1.846 1.847 0.001 2 1 no 0.056 0 0
1 79 ARG QG 129 no 20.0 99.0 0.138 0.139 0.001 2 1 no 0.056 0 0
1 80 PRO QB 71 no 100.0 99.9 0.160 0.160 0.000 9 0 no 0.037 0 0
1 80 PRO QD 112 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 81 GLY QA 97 no 100.0 100.0 1.828 1.828 0.000 6 1 no 0.000 0 0
1 82 SER QB 22 no 100.0 97.2 0.666 0.685 0.019 23 8 no 0.111 0 0
1 83 SER QB 68 no 100.0 86.2 0.144 0.167 0.023 10 3 no 0.119 0 0
1 84 PRO QG 40 no 100.0 99.8 4.908 4.918 0.009 16 5 no 0.134 0 0
1 86 VAL QG 29 no 100.0 98.5 0.908 0.922 0.014 20 10 no 0.115 0 0
1 87 TYR QB 19 no 100.0 100.0 0.644 0.644 0.000 26 6 no 0.030 0 0
1 91 ILE QG 46 no 100.0 50.0 0.000 0.000 0.000 15 8 no 0.016 0 0
1 94 PRO QB 27 no 100.0 94.7 0.444 0.469 0.025 20 0 no 0.199 0 0
1 94 PRO QD 14 no 100.0 88.4 0.068 0.077 0.009 33 2 no 0.122 0 0
1 94 PRO QG 26 no 100.0 88.4 0.278 0.315 0.037 21 1 no 0.184 0 0
1 96 VAL QG 81 no 100.0 100.0 0.249 0.249 0.000 8 1 no 0.000 0 0
1 97 GLN QE 103 no 100.0 99.6 0.120 0.121 0.000 5 0 no 0.070 0 0
1 97 GLN QG 80 no 100.0 100.0 0.697 0.697 0.000 8 1 no 0.000 0 0
1 98 ILE QG 92 no 100.0 97.1 0.097 0.100 0.003 7 3 no 0.082 0 0
1 99 LEU QB 36 no 100.0 100.0 3.683 3.683 0.000 17 5 no 0.043 0 0
1 99 LEU QD 8 no 100.0 100.0 11.432 11.432 0.000 42 16 no 0.000 0 0
1 100 VAL QG 54 no 100.0 100.0 1.961 1.961 0.000 12 2 no 0.009 0 0
1 103 GLY QA 111 no 100.0 0.0 0.000 0.013 0.013 4 0 no 0.145 0 0
1 104 SER QB 87 no 100.0 100.0 1.409 1.409 0.000 8 3 no 0.000 0 0
1 105 VAL QG 16 no 100.0 100.0 12.524 12.525 0.001 32 14 no 0.038 0 0
1 106 ASN QB 85 no 100.0 99.9 0.979 0.980 0.001 8 2 no 0.056 0 0
1 106 ASN QD 73 no 100.0 99.0 1.264 1.277 0.013 9 1 no 0.140 0 0
1 107 ASN QD 99 no 30.0 99.6 0.042 0.043 0.000 6 2 no 0.043 0 0
1 108 ASN QB 127 no 100.0 100.0 1.441 1.441 0.000 2 0 no 0.024 0 0
1 108 ASN QD 126 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 109 ASN QB 58 no 100.0 99.7 0.248 0.249 0.001 12 4 no 0.046 0 0
1 109 ASN QD 23 no 100.0 99.8 1.339 1.341 0.002 23 9 no 0.074 0 0
1 111 LYS QG 117 no 80.0 99.8 1.243 1.245 0.003 3 0 no 0.094 0 0
1 113 VAL QG 13 no 100.0 99.9 10.372 10.382 0.010 34 16 no 0.188 0 0
1 117 LEU QB 122 no 30.0 100.0 0.001 0.001 0.000 3 1 no 0.002 0 0
1 117 LEU QD 96 no 100.0 0.0 0.000 0.000 0.000 6 1 no 0.000 0 0
1 119 GLU QB 63 no 100.0 100.0 0.084 0.084 0.000 11 5 no 0.000 0 0
1 119 GLU QG 60 no 100.0 99.4 0.229 0.230 0.001 12 7 no 0.067 0 0
1 120 ASN QB 35 no 100.0 99.4 0.602 0.605 0.004 17 0 no 0.074 0 0
1 120 ASN QD 37 no 100.0 99.5 0.176 0.177 0.001 16 3 no 0.048 0 0
1 121 LEU QD 76 no 100.0 97.8 0.180 0.184 0.004 9 4 no 0.071 0 0
1 122 VAL QG 50 no 40.0 99.4 1.105 1.112 0.006 13 6 no 0.124 0 0
1 123 ARG QD 114 no 30.0 65.0 0.008 0.012 0.004 4 2 no 0.078 0 0
1 123 ARG QG 100 no 100.0 100.0 0.029 0.029 0.000 6 4 no 0.000 0 0
1 124 GLU QG 41 no 100.0 99.8 1.351 1.354 0.003 16 6 no 0.060 0 0
1 125 MET QB 33 no 100.0 99.7 0.709 0.711 0.002 18 2 no 0.069 0 0
1 125 MET QG 21 no 100.0 99.9 0.280 0.280 0.000 23 5 no 0.038 0 0
1 127 ASN QD 30 no 100.0 100.0 1.259 1.259 0.000 19 5 no 0.041 0 0
1 130 ARG QG 88 no 70.0 95.4 0.595 0.623 0.028 7 0 no 0.185 0 0
1 131 ARG QB 102 no 100.0 99.4 1.551 1.560 0.009 5 0 no 0.136 0 0
1 132 TYR QB 31 no 100.0 100.0 0.025 0.025 0.000 19 8 no 0.136 0 0
1 133 ARG QG 134 no 100.0 100.0 0.463 0.463 0.000 1 0 no 0.000 0 0
1 134 VAL QG 7 no 100.0 99.7 6.460 6.478 0.018 43 8 no 0.158 0 0
1 135 ASN QD 106 no 20.0 100.0 0.030 0.030 0.000 5 2 no 0.000 0 0
1 136 VAL QG 70 no 100.0 100.0 3.279 3.279 0.000 9 0 no 0.000 0 0
1 137 PRO QB 110 no 100.0 100.0 0.266 0.266 0.000 4 0 no 0.000 0 0
1 137 PRO QD 84 no 100.0 51.6 0.015 0.029 0.014 8 2 no 0.173 0 0
1 137 PRO QG 105 no 100.0 99.9 0.601 0.602 0.000 5 2 no 0.047 0 0
1 138 GLU QB 125 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 140 SER QB 59 no 100.0 99.6 4.890 4.909 0.019 12 6 no 0.173 0 0
1 141 VAL QG 56 no 50.0 66.7 0.019 0.029 0.010 12 3 no 0.106 0 0
1 142 GLN QB 124 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 142 GLN QG 121 no 100.0 100.0 0.383 0.383 0.000 3 1 no 0.007 0 0
1 144 ASP QB 24 no 100.0 99.7 1.756 1.761 0.005 22 5 no 0.079 0 0
1 145 VAL QG 49 no 100.0 100.0 0.004 0.004 0.000 13 6 no 0.076 0 0
1 147 LEU QB 90 no 100.0 0.0 0.000 0.000 0.000 7 1 no 0.000 0 0
1 147 LEU QD 3 no 100.0 99.9 3.641 3.645 0.004 49 12 no 0.121 0 0
1 148 VAL QG 9 no 100.0 99.9 16.404 16.419 0.015 41 7 no 0.150 0 0
1 151 MET QB 94 no 100.0 100.0 0.138 0.138 0.000 6 0 no 0.000 0 0
1 151 MET QG 69 no 30.0 76.2 0.004 0.005 0.001 10 4 no 0.100 0 0
1 155 PHE QB 52 no 100.0 98.4 3.267 3.319 0.052 12 0 no 0.225 0 0
1 156 VAL QG 89 no 90.0 99.9 3.974 3.977 0.003 7 1 no 0.114 0 0
1 157 ILE QG 66 no 60.0 73.3 0.047 0.065 0.017 10 2 no 0.267 0 0
1 163 VAL QG 116 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
stop_
save_