Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
545434 | 2lt9 RC | 18464 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lt9
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 147
_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 0.033
_Stereo_assign_list.Total_e_high_states 259.295
_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 10 HIS QB 110 no 0.0 0.0 0.000 0.000 0.000 6 4 no 0.007 0 0
1 12 GLY QA 109 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 13 ILE QG 132 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.003 0 0
1 14 PHE QB 8 no 100.0 100.0 4.410 4.410 0.000 25 10 no 0.019 0 0
1 16 PHE QB 54 no 100.0 100.0 2.142 2.142 0.000 11 1 no 0.018 0 0
1 17 GLU QB 47 no 100.0 100.0 3.453 3.453 0.000 12 2 no 0.022 0 0
1 17 GLU QG 35 no 100.0 100.0 0.471 0.471 0.000 15 4 no 0.007 0 0
1 18 CYS QB 85 no 100.0 100.0 0.880 0.880 0.000 8 2 no 0.001 0 0
1 22 HIS QB 146 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 23 VAL QG 5 no 100.0 99.9 5.841 5.845 0.004 27 6 no 0.078 0 0
1 25 GLU QB 130 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 25 GLU QG 102 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.023 0 0
1 27 ILE QG 81 no 100.0 100.0 1.110 1.110 0.000 8 0 no 0.005 0 0
1 28 GLY QA 61 no 100.0 99.9 1.541 1.542 0.001 10 1 no 0.035 0 0
1 29 VAL QG 80 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.022 0 0
1 30 MET QB 27 no 100.0 100.0 3.563 3.564 0.000 17 6 no 0.017 0 0
1 30 MET QG 4 no 100.0 99.9 3.083 3.085 0.002 28 8 no 0.056 0 0
1 31 GLU QB 101 no 100.0 99.9 1.881 1.882 0.001 6 0 no 0.049 0 0
1 31 GLU QG 33 no 100.0 0.0 0.000 0.000 0.000 16 4 no 0.021 0 0
1 32 VAL QG 31 no 0.0 0.0 0.000 0.000 0.000 16 0 no 0.035 0 0
1 34 VAL QG 1 no 100.0 100.0 39.871 39.873 0.001 42 14 no 0.052 0 0
1 35 LEU QB 95 no 100.0 100.0 1.340 1.340 0.000 7 1 no 0.003 0 0
1 35 LEU QD 48 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.004 0 0
1 36 ARG QB 79 no 100.0 100.0 1.629 1.629 0.000 8 0 no 0.005 0 0
1 36 ARG QD 100 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.026 0 0
1 36 ARG QG 108 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 39 GLY QA 73 no 100.0 100.0 1.689 1.690 0.000 9 4 no 0.027 0 0
1 41 ARG QB 129 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.008 0 0
1 42 GLY QA 22 no 100.0 100.0 5.343 5.343 0.000 17 1 no 0.023 0 0
1 44 VAL QG 7 no 100.0 0.0 0.000 0.000 0.000 26 14 no 0.029 0 0
1 45 ILE QG 36 no 100.0 100.0 1.343 1.343 0.000 14 1 no 0.012 0 0
1 46 VAL QG 13 no 100.0 0.0 0.000 0.000 0.000 22 14 no 0.005 0 0
1 47 PRO QB 40 no 100.0 100.0 6.370 6.371 0.000 13 4 no 0.010 0 0
1 47 PRO QD 12 no 100.0 100.0 2.196 2.196 0.000 22 6 no 0.007 0 0
1 47 PRO QG 104 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 48 PHE QB 46 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.014 0 0
1 49 ARG QB 58 no 100.0 100.0 1.137 1.137 0.000 11 6 no 0.006 0 0
1 49 ARG QD 26 no 100.0 100.0 4.154 4.154 0.000 17 6 no 0.012 0 0
1 49 ARG QG 25 no 100.0 100.0 5.928 5.928 0.000 17 6 no 0.029 0 0
1 51 VAL QG 16 no 100.0 100.0 6.756 6.756 0.000 19 5 no 0.000 0 0
1 52 GLU QB 70 no 100.0 100.0 3.645 3.646 0.000 9 0 no 0.031 0 0
1 52 GLU QG 128 no 0.0 0.0 0.000 0.000 0.000 4 0 no 0.038 0 0
1 56 LYS QD 127 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.005 0 0
1 56 LYS QE 145 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.009 0 0
1 57 GLY QA 78 no 100.0 100.0 2.582 2.582 0.000 8 0 no 0.007 0 0
1 58 GLY QA 144 no 100.0 100.0 0.697 0.697 0.000 2 0 no 0.000 0 0
1 59 GLY QA 88 no 100.0 100.0 2.349 2.349 0.000 8 4 no 0.028 0 0
1 60 GLU QB 69 no 100.0 100.0 1.063 1.063 0.000 9 0 no 0.008 0 0
1 60 GLU QG 126 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.002 0 0
1 61 ASP QB 60 no 0.0 0.0 0.000 0.000 0.000 10 0 no 0.037 0 0
1 62 PHE QB 143 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 63 GLU QB 77 no 100.0 100.0 1.347 1.347 0.000 8 0 no 0.005 0 0
1 63 GLU QG 71 no 100.0 100.0 1.206 1.206 0.000 9 2 no 0.009 0 0
1 64 ASP QB 125 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.051 0 0
1 66 TYR QB 29 no 100.0 100.0 2.199 2.200 0.000 17 7 no 0.008 0 0
1 67 GLY QA 94 no 100.0 100.0 1.208 1.208 0.000 7 1 no 0.000 0 0
1 68 GLU QB 103 no 100.0 100.0 0.932 0.932 0.000 6 2 no 0.004 0 0
1 68 GLU QG 38 no 100.0 100.0 1.303 1.303 0.000 14 4 no 0.009 0 0
1 69 LEU QB 24 no 100.0 100.0 0.678 0.678 0.000 17 6 no 0.000 0 0
1 69 LEU QD 2 no 85.0 0.0 0.000 0.002 0.002 32 14 no 0.052 0 0
1 71 PHE QB 124 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.005 0 0
1 73 ASN QB 72 no 100.0 100.0 6.193 6.193 0.000 9 3 no 0.014 0 0
1 73 ASN QD 55 no 100.0 100.0 1.935 1.935 0.000 11 2 no 0.012 0 0
1 75 GLU QB 68 no 100.0 100.0 1.958 1.958 0.000 9 0 no 0.004 0 0
1 75 GLU QG 142 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 77 VAL QG 99 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.007 0 0
1 78 LYS QB 21 no 100.0 100.0 4.207 4.207 0.000 18 9 no 0.006 0 0
1 78 LYS QD 76 no 100.0 100.0 3.994 3.994 0.000 8 0 no 0.014 0 0
1 78 LYS QE 107 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.009 0 0
1 78 LYS QG 57 no 100.0 100.0 1.074 1.074 0.000 11 4 no 0.002 0 0
1 80 ILE QG 49 no 100.0 0.0 0.000 0.000 0.000 12 6 no 0.000 0 0
1 81 ARG QB 111 no 100.0 100.0 3.131 3.131 0.000 5 0 no 0.000 0 0
1 81 ARG QG 37 no 100.0 100.0 2.036 2.036 0.000 14 4 no 0.003 0 0
1 82 VAL QG 18 no 0.0 0.0 0.000 0.001 0.001 18 4 no 0.045 0 0
1 84 ILE QG 42 no 100.0 100.0 1.632 1.632 0.000 13 5 no 0.011 0 0
1 85 VAL QG 17 no 100.0 0.0 0.000 0.000 0.000 18 2 no 0.028 0 0
1 86 ASP QB 141 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 93 GLN QB 66 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.045 0 0
1 93 GLN QE 65 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.008 0 0
1 93 GLN QG 75 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.002 0 0
1 95 ASN QB 123 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.014 0 0
1 95 ASN QD 20 no 100.0 100.0 0.514 0.514 0.000 18 6 no 0.011 0 0
1 97 PHE QB 91 no 100.0 100.0 2.717 2.717 0.000 7 0 no 0.000 0 0
1 100 LEU QB 98 no 100.0 100.0 1.224 1.224 0.000 6 0 no 0.000 0 0
1 100 LEU QD 10 no 100.0 0.0 0.000 0.000 0.000 24 6 no 0.028 0 0
1 101 GLY QA 28 no 100.0 100.0 5.166 5.166 0.000 17 7 no 0.011 0 0
1 103 PRO QB 64 no 100.0 100.0 0.172 0.172 0.000 10 4 no 0.008 0 0
1 103 PRO QD 14 no 100.0 100.0 1.301 1.301 0.000 20 5 no 0.011 0 0
1 103 PRO QG 53 no 100.0 100.0 0.544 0.544 0.000 11 1 no 0.029 0 0
1 104 LYS QB 122 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 105 TRP QB 15 no 100.0 100.0 1.579 1.579 0.000 20 10 no 0.029 0 0
1 106 MET QB 50 no 100.0 100.0 7.383 7.384 0.001 11 0 no 0.039 0 0
1 106 MET QG 90 no 100.0 100.0 0.578 0.578 0.000 7 0 no 0.006 0 0
1 107 GLU QB 52 no 100.0 100.0 4.014 4.014 0.001 11 1 no 0.034 0 0
1 108 ARG QB 86 no 100.0 100.0 2.889 2.890 0.001 8 3 no 0.033 0 0
1 108 ARG QD 131 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 108 ARG QG 51 no 100.0 100.0 6.189 6.191 0.001 11 1 no 0.040 0 0
1 110 ILE QG 121 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 113 VAL QG 106 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.005 0 0
1 115 ASP QB 140 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 116 ARG QB 120 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.002 0 0
1 116 ARG QG 105 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.005 0 0
1 117 LYS QB 119 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 117 LYS QD 118 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 117 LYS QE 139 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.007 0 0
1 118 LEU QB 23 no 100.0 100.0 4.308 4.308 0.000 17 2 no 0.007 0 0
1 118 LEU QD 74 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.016 0 0
1 120 VAL QG 117 no 0.0 0.0 0.000 0.001 0.001 4 0 no 0.034 0 0
1 121 GLU QB 59 no 100.0 100.0 3.006 3.007 0.001 10 0 no 0.037 0 0
1 121 GLU QG 138 no 0.0 0.0 0.000 0.000 0.000 2 0 no 0.012 0 0
1 122 GLU QG 116 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 123 GLU QB 93 no 100.0 100.0 0.634 0.634 0.000 7 1 no 0.004 0 0
1 123 GLU QG 63 no 100.0 100.0 1.154 1.154 0.000 10 3 no 0.006 0 0
1 126 LYS QB 83 no 100.0 100.0 1.468 1.468 0.000 8 1 no 0.003 0 0
1 126 LYS QG 19 no 100.0 100.0 3.520 3.520 0.000 18 6 no 0.008 0 0
1 127 ARG QG 97 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.004 0 0
1 128 ILE QG 45 no 100.0 100.0 3.799 3.800 0.000 12 0 no 0.012 0 0
1 130 GLU QB 82 no 100.0 100.0 5.834 5.834 0.000 8 1 no 0.014 0 0
1 130 GLU QG 87 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.023 0 0
1 131 MET QB 137 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 131 MET QG 115 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 132 GLY QA 136 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 133 LYS QD 135 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 133 LYS QG 114 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.010 0 0
1 134 PRO QB 39 no 100.0 100.0 1.156 1.156 0.000 13 4 no 0.007 0 0
1 134 PRO QD 30 no 100.0 100.0 0.395 0.395 0.000 17 8 no 0.004 0 0
1 134 PRO QG 43 no 100.0 100.0 1.433 1.433 0.000 13 7 no 0.000 0 0
1 135 VAL QG 11 no 100.0 100.0 18.061 18.061 0.000 22 6 no 0.005 0 0
1 136 LEU QB 41 no 100.0 100.0 1.457 1.457 0.000 13 5 no 0.000 0 0
1 136 LEU QD 67 no 0.0 0.0 0.000 0.000 0.000 10 6 no 0.010 0 0
1 137 GLY QA 92 no 100.0 100.0 3.209 3.209 0.000 7 1 no 0.011 0 0
1 138 GLU QB 96 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 138 GLU QG 134 no 0.0 0.0 0.000 0.000 0.000 2 0 no 0.013 0 0
1 140 PRO QB 147 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 140 PRO QD 89 no 100.0 100.0 1.365 1.365 0.000 7 0 no 0.026 0 0
1 140 PRO QG 56 no 100.0 100.0 2.941 2.941 0.000 11 4 no 0.006 0 0
1 141 LYS QB 84 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 141 LYS QD 62 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.002 0 0
1 141 LYS QE 113 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.027 0 0
1 142 LEU QB 34 no 100.0 100.0 3.115 3.115 0.000 15 2 no 0.009 0 0
1 142 LEU QD 6 no 0.0 0.0 0.000 0.000 0.000 26 6 no 0.058 0 0
1 143 GLU QB 44 no 100.0 100.0 3.137 3.137 0.000 12 0 no 0.007 0 0
1 143 GLU QG 9 no 100.0 100.0 2.898 2.899 0.001 24 6 no 0.045 0 0
1 144 VAL QG 3 no 100.0 0.0 0.000 0.005 0.005 30 6 no 0.208 0 0
1 145 ILE QG 32 no 100.0 100.0 10.601 10.601 0.000 16 4 no 0.008 0 0
1 156 VAL QG 112 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 157 ASP QB 133 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_