Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
477623 | 2kzx RC | 17022 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2kzx
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 120
_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 0.582
_Stereo_assign_list.Total_e_high_states 222.287
_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 59 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.066 0 0
1 2 LYS QB 117 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 2 LYS QG 78 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 4 GLY QA 97 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 6 TYR QB 14 no 100.0 98.4 0.779 0.792 0.012 23 5 no 0.234 0 0
1 7 TYR QB 55 no 100.0 100.0 0.242 0.242 0.000 10 0 no 0.019 0 0
1 9 GLU QB 27 no 100.0 99.5 1.273 1.279 0.006 16 0 no 0.149 0 0
1 9 GLU QG 77 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.030 0 0
1 11 ASP QB 116 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 12 ASP QB 115 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 13 PHE QB 21 no 100.0 99.9 1.314 1.315 0.001 19 6 no 0.088 0 0
1 14 ASP QB 96 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.094 0 0
1 15 GLU QB 95 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 15 GLU QG 114 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 16 SER QB 76 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.062 0 0
1 17 GLY QA 42 no 100.0 0.0 0.000 0.000 0.000 14 10 no 0.000 0 0
1 18 TRP QB 52 no 100.0 100.0 0.660 0.660 0.000 11 0 no 0.000 0 0
1 19 LYS QB 31 no 100.0 98.2 0.922 0.939 0.017 15 1 no 0.207 0 0
1 20 ASP QB 39 no 100.0 0.0 0.000 0.002 0.002 14 2 no 0.165 0 0
1 22 VAL QG 5 no 100.0 100.0 14.913 14.914 0.000 38 4 no 0.083 0 0
1 24 ILE QG 29 no 100.0 99.4 2.950 2.967 0.017 16 2 no 0.211 0 0
1 25 GLU QB 20 no 100.0 99.9 0.658 0.659 0.001 19 2 no 0.072 0 0
1 25 GLU QG 17 no 100.0 99.2 3.174 3.199 0.025 21 6 no 0.237 0 0
1 26 VAL QG 4 no 100.0 100.0 27.733 27.738 0.005 41 6 no 0.167 0 0
1 27 LYS QB 36 no 100.0 99.9 0.807 0.808 0.001 15 7 no 0.066 0 0
1 27 LYS QG 35 no 100.0 99.7 1.963 1.969 0.006 15 6 no 0.193 0 0
1 28 ASN QB 34 no 100.0 99.1 1.680 1.696 0.016 15 6 no 0.245 0 0
1 28 ASN QD 37 no 100.0 100.0 0.300 0.300 0.000 15 9 no 0.000 0 0
1 29 GLY QA 82 no 95.0 100.0 1.066 1.067 0.001 5 2 no 0.063 0 0
1 30 LYS QG 113 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 31 ILE QG 112 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 32 VAL QG 3 no 100.0 100.0 25.999 26.007 0.008 42 16 no 0.211 0 0
1 33 SER QB 62 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.001 0 0
1 34 VAL QG 2 no 100.0 99.6 12.446 12.492 0.047 47 8 no 0.292 0 0
1 35 ASP QB 75 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 37 ASN QD 111 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 39 ILE QG 43 no 100.0 99.8 1.401 1.404 0.002 13 1 no 0.115 0 0
1 40 ASN QB 47 no 100.0 99.9 1.147 1.148 0.001 12 0 no 0.060 0 0
1 40 ASN QD 49 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.060 0 0
1 41 LYS QB 22 no 75.0 100.0 0.017 0.017 0.000 19 7 no 0.000 0 0
1 41 LYS QD 81 no 100.0 0.0 0.000 0.002 0.002 6 4 no 0.095 0 0
1 42 ASP QB 94 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 45 ASP QB 32 no 100.0 100.0 0.451 0.451 0.000 15 3 no 0.024 0 0
1 46 ASP QB 26 no 100.0 98.8 1.075 1.088 0.013 16 0 no 0.295 0 0
1 47 LYS QB 74 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.063 0 0
1 47 LYS QE 110 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.074 0 0
1 47 LYS QG 109 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 48 ASP QB 93 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.007 0 0
1 50 LEU QB 28 no 100.0 0.0 0.000 0.001 0.001 16 2 no 0.111 0 0
1 50 LEU QD 8 no 100.0 100.0 17.031 17.037 0.007 32 9 no 0.195 0 0
1 53 ASN QD 54 no 100.0 0.0 0.000 0.001 0.001 10 0 no 0.102 0 0
1 55 GLY QA 120 no 100.0 0.0 0.000 0.004 0.004 2 2 no 0.195 0 0
1 57 LYS QB 92 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 58 MET QB 51 no 100.0 99.4 0.750 0.754 0.005 11 0 no 0.149 0 0
1 58 MET QG 73 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.095 0 0
1 59 VAL QG 13 no 100.0 99.9 3.563 3.565 0.002 24 7 no 0.095 0 0
1 60 GLU QB 91 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 60 GLU QG 90 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 61 TYR QB 108 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 65 GLN QB 80 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 65 GLN QE 45 no 100.0 98.9 1.129 1.141 0.012 13 2 no 0.205 0 0
1 68 TRP QB 99 no 100.0 100.0 0.413 0.413 0.000 3 0 no 0.000 0 0
1 73 GLU QB 107 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 73 GLU QG 89 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 74 LYS QB 72 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 75 VAL QG 1 no 100.0 99.9 16.385 16.394 0.009 49 9 no 0.219 0 0
1 76 GLU QB 33 no 100.0 99.9 1.153 1.155 0.001 15 4 no 0.150 0 0
1 76 GLU QG 119 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 78 TYR QB 18 no 100.0 99.9 2.561 2.562 0.002 20 4 no 0.081 0 0
1 79 LEU QB 58 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0
1 79 LEU QD 7 no 100.0 99.9 18.541 18.555 0.013 38 13 no 0.162 0 0
1 80 VAL QG 11 no 100.0 100.0 9.119 9.120 0.001 28 5 no 0.082 0 0
1 81 GLU QG 38 no 100.0 100.0 1.634 1.635 0.000 14 0 no 0.072 0 0
1 82 LYS QB 53 no 100.0 99.6 1.317 1.322 0.005 11 2 no 0.156 0 0
1 83 GLN QB 70 no 100.0 99.6 0.108 0.108 0.000 7 2 no 0.080 0 0
1 83 GLN QE 15 no 100.0 99.4 0.823 0.828 0.005 22 6 no 0.162 0 0
1 83 GLN QG 67 no 100.0 100.0 0.574 0.574 0.000 8 2 no 0.046 0 0
1 84 ASP QB 106 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 85 PRO QB 23 no 100.0 99.9 1.323 1.324 0.001 19 8 no 0.082 0 0
1 85 PRO QD 19 no 100.0 99.8 2.069 2.073 0.004 20 5 no 0.127 0 0
1 85 PRO QG 61 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.026 0 0
1 87 ASP QB 50 no 70.0 99.2 0.291 0.294 0.002 11 0 no 0.169 0 0
1 88 ILE QG 66 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 89 LYS QB 71 no 100.0 0.0 0.000 0.003 0.003 6 0 no 0.237 0 0
1 90 TYR QB 44 no 35.0 57.5 0.020 0.035 0.015 13 2 no 0.185 0 0
1 91 LYS QB 98 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 91 LYS QD 46 no 75.0 93.7 0.028 0.030 0.002 13 3 no 0.140 0 0
1 91 LYS QE 64 no 100.0 99.5 1.245 1.252 0.007 9 3 no 0.192 0 0
1 93 ASN QB 105 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 94 ASP QB 63 no 100.0 97.4 1.648 1.692 0.044 9 0 no 0.305 0 0
1 95 GLY QA 16 no 100.0 99.9 0.206 0.206 0.000 21 6 no 0.048 0 0
1 96 HIS QB 60 no 100.0 96.8 0.275 0.284 0.009 10 4 no 0.192 0 0
1 98 ASP QB 88 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 100 ILE QG 57 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0
1 101 SER QB 87 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 102 GLY QA 86 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 106 LYS QB 104 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 107 VAL QG 9 no 100.0 99.0 6.673 6.742 0.070 30 6 no 0.688 0 1
1 108 LYS QB 79 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.026 0 0
1 109 LYS QB 48 no 100.0 100.0 0.290 0.290 0.000 12 2 no 0.027 0 0
1 109 LYS QD 85 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 109 LYS QG 40 no 75.0 99.1 1.252 1.263 0.011 14 3 no 0.214 0 0
1 110 PHE QB 24 no 100.0 98.8 0.070 0.071 0.001 17 4 no 0.119 0 0
1 111 PHE QB 41 no 100.0 99.2 0.153 0.154 0.001 14 4 no 0.129 0 0
1 112 ASP QB 30 no 95.0 97.6 1.505 1.542 0.037 16 4 no 0.300 0 0
1 113 LEU QB 12 no 100.0 98.9 4.099 4.144 0.045 27 5 no 0.300 0 0
1 115 GLN QB 56 no 100.0 100.0 2.683 2.683 0.000 10 2 no 0.027 0 0
1 115 GLN QE 25 no 100.0 99.7 0.533 0.535 0.001 17 9 no 0.088 0 0
1 115 GLN QG 10 no 100.0 100.0 2.533 2.534 0.001 30 10 no 0.082 0 0
1 116 LYS QD 65 no 100.0 0.0 0.000 0.002 0.002 8 0 no 0.148 0 0
1 118 LEU QB 118 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 118 LEU QD 6 no 100.0 99.6 14.987 15.044 0.058 38 13 no 0.270 0 0
1 119 LYS QB 69 no 100.0 99.4 1.620 1.630 0.010 7 1 no 0.149 0 0
1 119 LYS QE 103 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.096 0 0
1 120 ASP QB 84 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.012 0 0
1 122 GLU QB 102 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 122 GLU QG 83 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.067 0 0
1 123 LYS QB 68 no 95.0 99.4 0.130 0.131 0.001 7 0 no 0.122 0 0
1 123 LYS QG 101 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 124 LEU QB 100 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.068 0 0
stop_
save_