Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
442500 | 2kcq RC | 16093 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2kcq
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 143
_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 0.428
_Stereo_assign_list.Total_e_high_states 38.037
_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 MET QG 61 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.077 0 0
1 2 LYS QD 93 no 0.0 0.0 0.000 0.001 0.001 6 2 no 0.104 0 0
1 2 LYS QG 60 no 100.0 0.0 0.000 0.007 0.007 8 2 no 0.144 0 0
1 5 PRO QB 141 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.085 0 0
1 5 PRO QD 58 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.038 0 0
1 5 PRO QG 71 no 100.0 98.9 0.291 0.294 0.003 7 2 no 0.153 0 0
1 6 ASP QB 32 no 100.0 0.0 0.000 0.022 0.022 12 4 no 0.226 0 0
1 7 ILE QG 57 no 100.0 100.0 0.166 0.166 0.000 8 0 no 0.000 0 0
1 8 LEU QB 87 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.020 0 0
1 8 LEU QD 15 no 90.0 99.9 0.433 0.433 0.001 23 2 no 0.053 0 0
1 9 ASP QB 117 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.109 0 0
1 10 GLN QB 21 no 100.0 99.7 0.450 0.451 0.001 16 6 no 0.069 0 0
1 10 GLN QE 29 no 100.0 0.0 0.000 0.000 0.000 14 6 no 0.012 0 0
1 10 GLN QG 31 no 100.0 0.0 0.000 0.002 0.002 12 2 no 0.071 0 0
1 11 ILE QG 92 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.053 0 0
1 12 ARG QB 86 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.071 0 0
1 12 ARG QD 140 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 12 ARG QG 139 no 100.0 0.0 0.000 0.010 0.010 2 0 no 0.286 0 0
1 13 VAL QG 19 no 100.0 100.0 0.233 0.233 0.000 16 2 no 0.000 0 0
1 14 HIS QB 116 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 15 GLY QA 68 no 100.0 0.0 0.000 0.000 0.000 8 6 no 0.024 0 0
1 17 ASP QB 25 no 95.0 79.2 0.021 0.026 0.005 14 2 no 0.227 0 0
1 19 TYR QB 91 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.037 0 0
1 20 PRO QD 138 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 21 GLU QB 85 no 100.0 0.0 0.000 0.003 0.003 6 0 no 0.206 0 0
1 21 GLU QG 84 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.001 0 0
1 22 GLU QG 115 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.003 0 0
1 23 GLY QA 137 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.042 0 0
1 24 CYS QB 83 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.053 0 0
1 25 GLY QA 82 no 10.0 99.3 0.003 0.003 0.000 6 0 no 0.018 0 0
1 26 PHE QB 40 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.017 0 0
1 27 LEU QD 4 no 100.0 100.0 1.552 1.552 0.000 42 9 no 0.030 0 0
1 28 LEU QB 90 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 28 LEU QD 2 no 100.0 100.0 2.697 2.697 0.000 43 9 no 0.046 0 0
1 29 GLY QA 22 no 65.0 98.5 0.022 0.023 0.000 16 7 no 0.050 0 0
1 31 VAL QG 17 no 100.0 100.0 3.767 3.767 0.000 22 4 no 0.000 0 0
1 33 ASP QB 114 no 100.0 0.0 0.000 0.018 0.018 4 0 no 0.236 0 0
1 34 ASP QB 113 no 100.0 0.0 0.000 0.005 0.005 4 0 no 0.181 0 0
1 35 GLY QA 143 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 36 ASP QB 56 no 100.0 0.0 0.000 0.008 0.008 8 0 no 0.181 0 0
1 37 ASN QB 67 no 0.0 0.0 0.000 0.009 0.009 8 4 no 0.365 0 0
1 37 ASN QD 112 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.080 0 0
1 38 ARG QB 55 no 100.0 0.0 0.000 0.002 0.002 8 0 no 0.107 0 0
1 38 ARG QD 54 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.006 0 0
1 38 ARG QG 111 no 100.0 0.0 0.000 0.026 0.026 4 0 no 0.367 0 0
1 39 VAL QG 5 no 100.0 100.0 1.393 1.393 0.000 39 10 no 0.027 0 0
1 42 LEU QB 53 no 100.0 100.0 0.606 0.606 0.000 8 0 no 0.010 0 0
1 42 LEU QD 6 no 100.0 100.0 4.548 4.548 0.000 37 9 no 0.014 0 0
1 43 HIS QB 39 no 100.0 0.0 0.000 0.001 0.001 10 4 no 0.134 0 0
1 44 ARG QB 136 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 47 ASN QB 135 no 0.0 0.0 0.000 0.003 0.003 2 0 no 0.188 0 0
1 47 ASN QD 134 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.118 0 0
1 50 SER QB 133 no 100.0 0.0 0.000 0.008 0.008 2 0 no 0.331 0 0
1 51 GLU QB 110 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.038 0 0
1 52 GLN QB 66 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.077 0 0
1 52 GLN QE 118 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.077 0 0
1 53 ARG QB 109 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.051 0 0
1 65 ARG QB 108 no 100.0 95.6 0.151 0.158 0.007 4 0 no 0.113 0 0
1 65 ARG QG 52 no 100.0 0.0 0.000 0.016 0.016 8 0 no 0.389 0 0
1 68 ASP QB 30 no 100.0 98.8 0.195 0.197 0.002 12 2 no 0.071 0 0
1 72 GLN QE 132 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.006 0 0
1 73 GLU QB 51 no 100.0 97.1 0.559 0.575 0.016 8 0 no 0.120 0 0
1 73 GLU QG 50 no 10.0 0.0 0.000 0.020 0.020 8 0 no 0.233 0 0
1 74 GLN QB 28 no 100.0 99.6 1.583 1.590 0.007 14 5 no 0.107 0 0
1 74 GLN QE 27 no 100.0 0.0 0.000 0.006 0.006 14 4 no 0.094 0 0
1 74 GLN QG 89 no 100.0 0.0 0.000 0.001 0.001 6 2 no 0.054 0 0
1 76 LEU QB 43 no 100.0 99.0 0.296 0.299 0.003 9 0 no 0.073 0 0
1 76 LEU QD 10 no 100.0 100.0 0.392 0.392 0.000 31 11 no 0.019 0 0
1 77 ASP QB 97 no 100.0 98.2 0.229 0.233 0.004 5 1 no 0.113 0 0
1 78 VAL QG 8 no 100.0 100.0 6.081 6.081 0.000 34 6 no 0.026 0 0
1 79 VAL QG 3 no 100.0 100.0 2.136 2.136 0.000 43 12 no 0.000 0 0
1 80 GLY QA 65 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 81 VAL QG 9 no 90.0 99.9 0.068 0.068 0.000 33 4 no 0.029 0 0
1 82 TYR QB 18 no 95.0 98.8 0.032 0.032 0.000 18 8 no 0.048 0 0
1 83 HIS QB 107 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.033 0 0
1 84 SER QB 41 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.041 0 0
1 85 HIS QB 131 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 88 HIS QB 64 no 100.0 99.1 0.093 0.093 0.001 8 4 no 0.085 0 0
1 89 PRO QD 95 no 100.0 0.0 0.000 0.001 0.001 6 4 no 0.085 0 0
1 91 ARG QB 38 no 0.0 0.0 0.000 0.013 0.013 10 4 no 0.270 0 0
1 91 ARG QG 130 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.148 0 0
1 92 PRO QB 37 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 92 PRO QD 63 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.012 0 0
1 92 PRO QG 36 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 93 SER QB 129 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 96 ASP QB 35 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.036 0 0
1 97 LEU QB 42 no 80.0 99.2 0.149 0.151 0.001 9 0 no 0.060 0 0
1 97 LEU QD 13 no 95.0 98.6 0.000 0.000 0.000 28 2 no 0.078 0 0
1 98 GLU QB 49 no 100.0 0.0 0.000 0.007 0.007 8 0 no 0.183 0 0
1 98 GLU QG 48 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.087 0 0
1 99 GLU QB 106 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.028 0 0
1 99 GLU QG 81 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.066 0 0
1 102 PHE QB 128 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 103 PRO QB 127 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.033 0 0
1 105 PHE QB 70 no 100.0 99.0 0.082 0.083 0.001 7 1 no 0.115 0 0
1 107 TYR QB 105 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 108 VAL QG 11 no 100.0 100.0 3.346 3.347 0.001 30 7 no 0.078 0 0
1 109 ILE QG 104 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.025 0 0
1 110 VAL QG 12 no 100.0 100.0 1.319 1.319 0.000 29 4 no 0.014 0 0
1 111 SER QB 20 no 100.0 98.4 0.655 0.666 0.010 16 3 no 0.169 0 0
1 112 VAL QG 1 no 100.0 100.0 2.372 2.372 0.000 45 13 no 0.031 0 0
1 113 ARG QB 103 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.082 0 0
1 113 ARG QG 80 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 114 ASP QB 24 no 100.0 97.0 0.267 0.275 0.008 14 0 no 0.173 0 0
1 115 GLY QA 142 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 117 PRO QD 102 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 117 PRO QG 34 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.046 0 0
1 118 GLU QB 59 no 100.0 0.0 0.000 0.001 0.001 8 2 no 0.072 0 0
1 118 GLU QG 47 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.058 0 0
1 120 LEU QB 88 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.001 0 0
1 120 LEU QD 14 no 95.0 99.8 0.291 0.291 0.001 24 1 no 0.066 0 0
1 125 LEU QB 46 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.037 0 0
1 125 LEU QD 7 no 95.0 100.0 0.454 0.454 0.000 36 2 no 0.044 0 0
1 127 PRO QB 126 no 90.0 100.0 0.065 0.065 0.000 2 0 no 0.000 0 0
1 127 PRO QD 96 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 127 PRO QG 125 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 128 ASP QB 124 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 129 ARG QG 123 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 130 SER QB 101 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 131 GLU QB 100 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.024 0 0
1 131 GLU QG 79 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.101 0 0
1 132 PHE QB 62 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.044 0 0
1 133 HIS QB 69 no 100.0 93.5 0.088 0.094 0.006 7 0 no 0.149 0 0
1 134 ARG QB 78 no 100.0 0.0 0.000 0.003 0.003 6 0 no 0.112 0 0
1 134 ARG QD 23 no 100.0 0.0 0.000 0.029 0.029 14 0 no 0.382 0 0
1 134 ARG QG 45 no 0.0 0.0 0.000 0.016 0.016 8 0 no 0.167 0 0
1 135 GLU QB 33 no 95.0 89.2 0.044 0.049 0.005 11 0 no 0.144 0 0
1 135 GLU QG 44 no 0.0 0.0 0.000 0.000 0.000 8 0 no 0.075 0 0
1 137 ILE QG 77 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 138 VAL QG 16 no 80.0 99.9 0.483 0.483 0.001 22 4 no 0.079 0 0
1 139 ARG QB 94 no 100.0 0.0 0.000 0.009 0.009 6 4 no 0.163 0 0
1 140 PRO QB 122 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.173 0 0
1 140 PRO QD 26 no 100.0 0.0 0.000 0.001 0.001 14 4 no 0.060 0 0
1 141 ASP QB 99 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.102 0 0
1 142 PRO QD 121 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.203 0 0
1 143 GLU QB 76 no 0.0 0.0 0.000 0.017 0.017 6 0 no 0.225 0 0
1 143 GLU QG 75 no 0.0 0.0 0.000 0.007 0.007 6 0 no 0.232 0 0
1 145 PRO QB 120 no 0.0 0.0 0.000 0.003 0.003 2 0 no 0.144 0 0
1 145 PRO QD 74 no 0.0 0.0 0.000 0.001 0.001 6 0 no 0.057 0 0
1 146 LEU QB 73 no 100.0 0.0 0.000 0.014 0.014 6 0 no 0.281 0 0
1 146 LEU QD 72 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.089 0 0
1 147 GLU QB 119 no 100.0 0.0 0.000 0.015 0.015 2 0 no 0.293 0 0
1 147 GLU QG 98 no 100.0 0.0 0.000 0.010 0.010 4 0 no 0.195 0 0
stop_
save_