Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
464280 | 2kvr RC | 16789 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2kvr
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 143
_Stereo_assign_list.Swap_count 5
_Stereo_assign_list.Swap_percentage 3.5
_Stereo_assign_list.Deassign_count 1
_Stereo_assign_list.Deassign_percentage 0.7
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 34.762
_Stereo_assign_list.Total_e_high_states 388.630
_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 3 PRO QB 129 no 100.0 100.0 0.149 0.149 0.000 3 0 no 0.000 0 0
1 3 PRO QD 140 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 5 GLN QG 123 no 100.0 0.0 0.000 0.016 0.016 4 0 no 0.338 0 0
1 6 LEU QD 82 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.037 0 0
1 7 VAL QG 66 no 100.0 100.0 2.098 2.098 0.000 12 2 no 0.000 0 0
1 8 GLU QG 122 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 10 LEU QB 20 no 100.0 99.6 2.234 2.243 0.009 22 6 no 0.178 0 0
1 10 LEU QD 60 no 100.0 0.0 0.000 0.000 0.000 14 8 no 0.000 0 0
1 11 GLN QG 57 no 80.0 99.4 0.480 0.483 0.003 14 4 no 0.178 0 0
1 13 GLU QG 98 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.044 0 0
1 14 LYS QG 74 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.056 0 0
1 15 ARG QG 139 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 17 GLU QB 121 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 20 LYS QG 97 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.091 0 0
1 21 ARG QG 138 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 26 GLU QB 120 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 28 HIS QB 137 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 29 LEU QB 89 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 29 LEU QD 59 no 100.0 0.0 0.000 0.000 0.000 14 8 no 0.025 0 0
1 30 TYR QB 65 no 100.0 99.6 5.437 5.459 0.022 12 1 no 0.197 0 0
1 32 GLN QB 27 no 100.0 99.8 3.017 3.023 0.005 21 7 no 0.217 0 0
1 32 GLN QG 25 no 100.0 93.4 0.433 0.463 0.031 21 6 no 0.351 0 0
1 33 VAL QG 14 no 10.0 0.0 0.000 6.150 6.150 26 10 no 0.173 0 0
1 34 GLN QB 29 no 100.0 99.8 1.360 1.363 0.003 20 5 no 0.141 0 0
1 34 GLN QG 33 no 100.0 98.8 4.607 4.661 0.054 20 10 no 0.288 0 0
1 35 ILE QG 5 no 100.0 30.3 3.081 10.155 7.073 31 15 no 0.303 0 0
1 36 VAL QG 13 no 100.0 99.6 7.905 7.940 0.035 26 6 no 0.262 0 0
1 38 GLU QB 96 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 38 GLU QG 68 no 100.0 0.0 0.000 0.001 0.001 12 4 no 0.112 0 0
1 39 ASP QB 143 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.057 0 0
1 40 GLN QB 105 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.022 0 0
1 40 GLN QG 136 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 41 PHE QB 135 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 45 GLN QB 134 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 47 ASN QD 119 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.138 0 0
1 48 ASP QB 118 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 49 MET QB 95 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.064 0 0
1 49 MET QG 117 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 50 TYR QB 101 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 50 TYR QD 56 no 100.0 99.9 47.785 47.814 0.029 14 4 no 0.223 0 0
1 50 TYR QE 85 no 100.0 100.0 25.159 25.161 0.002 8 2 no 0.106 0 0
1 51 ASP QB 46 no 100.0 99.4 1.826 1.836 0.010 16 5 no 0.325 0 0
1 53 GLU QB 72 no 95.0 97.2 0.299 0.308 0.009 11 3 no 0.249 0 0
1 54 LYS QB 53 no 100.0 99.5 1.411 1.418 0.007 15 6 no 0.217 0 0
1 55 VAL QG 4 no 95.0 99.9 5.475 5.483 0.008 31 6 no 0.209 0 0
1 56 LYS QB 116 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.017 0 0
1 56 LYS QG 81 no 100.0 0.0 0.000 0.002 0.002 8 0 no 0.114 0 0
1 57 TYR QD 63 no 100.0 99.9 26.244 26.258 0.014 13 5 no 0.309 0 0
1 57 TYR QE 64 no 100.0 99.9 37.592 37.636 0.043 13 6 no 0.256 0 0
1 59 VAL QG 49 no 100.0 0.0 0.000 0.005 0.005 16 8 no 0.175 0 0
1 60 PHE QB 40 no 100.0 99.9 2.623 2.625 0.001 17 9 no 0.105 0 0
1 60 PHE QD 28 yes 100.0 100.0 34.834 34.835 0.002 21 10 no 0.075 0 0
1 60 PHE QE 39 yes 100.0 100.0 32.210 32.211 0.001 17 4 no 0.135 0 0
1 61 LYS QB 19 no 100.0 99.9 2.013 2.014 0.001 23 7 no 0.083 0 0
1 61 LYS QE 125 no 0.0 0.0 0.000 0.003 0.003 4 2 no 0.098 0 0
1 61 LYS QG 94 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 62 VAL QG 8 no 100.0 100.0 5.579 5.579 0.001 29 6 no 0.077 0 0
1 63 LEU QB 17 no 100.0 99.7 0.404 0.406 0.001 25 8 no 0.095 0 0
1 63 LEU QD 22 no 100.0 0.0 0.000 0.005 0.005 22 8 no 0.162 0 0
1 64 LYS QG 80 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 65 ASN QB 115 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 65 ASN QD 88 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.025 0 0
1 66 SER QB 21 no 100.0 94.9 0.212 0.223 0.011 22 8 no 0.245 0 0
1 68 LEU QB 26 no 100.0 98.0 1.647 1.680 0.033 21 7 no 0.292 0 0
1 68 LEU QD 10 no 0.0 0.0 0.000 0.826 0.826 28 12 no 0.159 0 0
1 70 GLU QB 114 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 71 PHE QB 67 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 71 PHE QD 61 yes 100.0 100.0 11.951 11.951 0.000 13 2 no 0.004 0 0
1 71 PHE QE 69 yes 100.0 100.0 22.258 22.262 0.003 12 5 no 0.155 0 0
1 72 VAL QG 42 no 100.0 0.0 0.000 0.011 0.011 16 0 no 0.189 0 0
1 73 GLN QE 84 no 100.0 100.0 0.084 0.084 0.000 8 2 no 0.000 0 0
1 73 GLN QG 36 no 100.0 99.7 2.753 2.761 0.008 18 2 no 0.162 0 0
1 74 SER QB 18 no 100.0 44.6 1.428 3.204 1.776 24 6 no 0.108 0 0
1 75 LEU QB 2 no 100.0 97.6 2.044 2.094 0.049 32 10 no 0.145 0 0
1 75 LEU QD 15 no 75.0 0.0 0.000 10.506 10.506 26 12 no 0.128 0 0
1 76 SER QB 45 no 0.0 0.0 0.000 0.007 0.007 16 4 no 0.130 0 0
1 77 GLN QB 55 no 100.0 99.2 2.834 2.858 0.023 14 3 no 0.330 0 0
1 77 GLN QE 127 no 100.0 0.0 0.000 0.021 0.021 4 4 no 0.330 0 0
1 77 GLN QG 54 no 100.0 100.0 0.298 0.298 0.000 14 3 no 0.053 0 0
1 79 MET QB 142 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 80 GLY QA 113 no 100.0 100.0 0.360 0.360 0.000 4 0 no 0.000 0 0
1 81 PHE QB 9 no 100.0 99.9 1.484 1.485 0.001 28 11 no 0.121 0 0
1 82 PRO QB 91 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 82 PRO QD 38 no 100.0 99.4 1.854 1.865 0.010 18 3 no 0.302 0 0
1 82 PRO QG 43 no 100.0 100.0 2.069 2.069 0.000 16 3 no 0.054 0 0
1 83 GLN QE 83 no 30.0 100.0 0.031 0.031 0.000 8 1 no 0.000 0 0
1 83 GLN QG 23 no 100.0 98.3 0.581 0.591 0.010 21 3 no 0.164 0 0
1 84 ASP QB 112 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.110 0 0
1 85 GLN QB 87 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.009 0 0
1 85 GLN QE 106 no 100.0 0.0 0.000 0.000 0.000 6 6 no 0.009 0 0
1 86 ILE QG 6 no 100.0 98.9 1.657 1.675 0.018 29 5 no 0.177 0 0
1 87 ARG QB 32 no 100.0 99.6 1.346 1.351 0.005 20 8 no 0.252 0 0
1 87 ARG QD 126 no 100.0 0.0 0.000 0.002 0.002 4 4 no 0.174 0 0
1 88 LEU QB 31 no 100.0 50.9 5.619 11.034 5.414 20 8 no 0.078 0 0
1 88 LEU QD 70 no 100.0 0.0 0.000 0.000 0.000 12 6 no 0.052 0 0
1 89 TRP QB 100 no 100.0 9.1 0.047 0.523 0.476 6 2 no 0.483 0 0
1 90 PRO QB 24 no 100.0 100.0 0.523 0.523 0.000 21 6 no 0.039 0 0
1 90 PRO QD 62 no 100.0 98.9 1.157 1.170 0.013 13 4 no 0.201 0 0
1 90 PRO QG 58 no 100.0 99.8 2.766 2.770 0.004 14 6 no 0.109 0 0
1 91 MET QB 71 no 100.0 99.9 0.958 0.960 0.001 11 0 no 0.091 0 0
1 92 GLN QB 141 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 92 GLN QE 76 no 75.0 99.3 0.211 0.212 0.001 9 4 no 0.095 0 0
1 94 ARG QB 133 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 94 ARG QG 111 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.014 0 0
1 95 SER QB 132 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 96 ASN QB 110 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 99 LYS QB 79 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 101 PRO QB 90 no 100.0 99.7 0.972 0.975 0.003 7 0 no 0.132 0 0
1 101 PRO QD 131 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 101 PRO QG 78 no 100.0 99.5 1.151 1.156 0.006 8 0 no 0.154 0 0
1 103 MET QB 50 no 100.0 99.9 1.838 1.839 0.002 15 2 no 0.108 0 0
1 103 MET QG 77 no 100.0 100.0 1.780 1.781 0.001 8 0 no 0.080 0 0
1 104 LEU QB 104 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 104 LEU QD 3 no 100.0 0.0 0.000 0.008 0.008 32 18 no 0.216 0 0
1 105 ASP QB 41 no 100.0 98.6 0.908 0.922 0.013 16 0 no 0.218 0 0
1 106 ASN QB 75 no 100.0 100.0 0.682 0.682 0.000 10 2 no 0.000 0 0
1 106 ASN QD 124 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 109 ASP QB 44 no 100.0 0.0 0.000 0.000 0.000 16 4 no 0.022 0 0
1 110 GLY QA 52 no 100.0 99.5 1.099 1.105 0.006 15 3 no 0.166 0 0
1 111 ASN QB 109 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 112 LYS QG 16 no 100.0 99.8 1.699 1.702 0.003 25 5 no 0.120 0 0
1 114 MET QB 37 no 100.0 100.0 0.997 0.997 0.000 18 3 no 0.000 0 0
1 115 ILE QG 34 no 100.0 99.6 1.405 1.411 0.006 19 3 no 0.189 0 0
1 116 GLU QB 35 no 100.0 99.1 1.798 1.815 0.017 19 4 no 0.272 0 0
1 116 GLU QG 7 no 100.0 98.4 3.603 3.662 0.059 29 6 no 0.343 0 0
1 117 LEU QB 48 no 100.0 100.0 1.514 1.514 0.000 16 7 no 0.020 0 0
1 117 LEU QD 1 no 100.0 0.0 0.000 0.002 0.002 34 12 no 0.124 0 0
1 118 SER QB 103 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 119 ASP QB 73 no 100.0 99.5 1.215 1.221 0.006 10 0 no 0.221 0 0
1 120 ASN QB 99 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 120 ASN QD 107 no 100.0 99.3 0.417 0.420 0.003 5 0 no 0.129 0 0
1 121 GLU QG 93 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.086 0 0
1 122 ASN QB 92 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 123 PRO QB 30 no 100.0 99.6 0.954 0.958 0.003 20 7 no 0.236 0 0
1 123 PRO QG 128 no 100.0 99.9 0.576 0.576 0.000 3 0 no 0.086 0 0
1 124 TRP QB 12 no 100.0 99.9 1.481 1.483 0.002 26 6 no 0.111 0 0
1 126 ILE QG 86 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.039 0 0
1 127 PHE QB 130 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 127 PHE QD 108 yes 80.0 74.8 5.387 7.202 1.816 5 2 yes 2.524 8 8
1 128 LEU QB 102 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 128 LEU QD 47 no 100.0 0.0 0.000 0.000 0.000 16 6 no 0.008 0 0
1 129 GLU QB 51 no 100.0 99.7 0.420 0.421 0.001 15 3 no 0.140 0 0
1 129 GLU QG 11 no 100.0 99.5 3.542 3.560 0.018 27 6 no 0.252 0 0
stop_
save_