Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
446964 | 2ko6 RC | 16490 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2ko6
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 108
_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 0.456
_Stereo_assign_list.Total_e_high_states 141.864
_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 CYS QB 98 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.068 0 0
1 4 LYS QG 95 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 5 ARG QB 97 no 100.0 0.0 0.000 0.001 0.001 4 2 no 0.110 0 0
1 6 LEU QB 52 no 35.0 93.3 0.011 0.012 0.001 11 4 no 0.085 0 0
1 6 LEU QD 9 no 100.0 99.9 0.314 0.314 0.000 25 10 no 0.068 0 0
1 7 ASN QD 108 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 8 GLU QG 25 no 100.0 99.5 2.302 2.313 0.012 17 0 no 0.295 0 0
1 9 VAL QG 4 no 100.0 100.0 15.157 15.159 0.002 43 12 no 0.110 0 0
1 10 ILE QG 13 no 100.0 98.7 0.227 0.230 0.003 22 6 no 0.159 0 0
1 11 GLU QB 40 no 100.0 100.0 0.501 0.501 0.000 14 7 no 0.042 0 0
1 11 GLU QG 57 no 100.0 99.7 0.601 0.603 0.002 10 3 no 0.139 0 0
1 12 LEU QB 19 no 100.0 100.0 1.008 1.008 0.000 20 13 no 0.038 0 0
1 12 LEU QD 2 no 100.0 100.0 7.158 7.161 0.003 49 22 no 0.092 0 0
1 13 LEU QB 24 no 100.0 98.5 3.300 3.350 0.049 18 7 no 0.269 0 0
1 13 LEU QD 3 no 100.0 99.9 25.721 25.736 0.016 45 9 no 0.159 0 0
1 14 GLN QB 49 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.000 0 0
1 14 GLN QE 36 no 15.0 100.0 0.006 0.006 0.000 15 11 no 0.000 0 0
1 14 GLN QG 78 no 100.0 0.0 0.000 0.009 0.009 6 2 no 0.167 0 0
1 15 PRO QB 67 no 100.0 100.0 1.111 1.111 0.000 7 2 no 0.006 0 0
1 15 PRO QD 18 no 100.0 99.8 3.725 3.733 0.009 20 8 no 0.167 0 0
1 15 PRO QG 66 no 100.0 99.6 0.275 0.276 0.001 7 0 no 0.120 0 0
1 17 TRP QB 26 no 90.0 99.9 0.714 0.715 0.001 17 3 no 0.116 0 0
1 18 GLN QB 51 no 100.0 100.0 2.668 2.668 0.000 11 1 no 0.008 0 0
1 18 GLN QE 79 no 15.0 100.0 0.006 0.006 0.000 6 5 no 0.000 0 0
1 18 GLN QG 27 no 85.0 100.0 0.102 0.102 0.000 17 5 no 0.000 0 0
1 19 LYS QG 77 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 20 GLU QB 96 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 20 GLU QG 56 no 100.0 0.0 0.000 0.001 0.001 10 2 no 0.122 0 0
1 21 PRO QB 94 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 21 PRO QD 39 no 100.0 99.9 1.037 1.038 0.001 14 4 no 0.122 0 0
1 21 PRO QG 107 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 22 ASP QB 93 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 23 PHE QB 11 no 100.0 100.0 1.284 1.284 0.000 23 8 no 0.000 0 0
1 24 ASN QB 92 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 24 ASN QD 47 no 100.0 99.8 1.082 1.084 0.002 12 7 no 0.119 0 0
1 25 LEU QB 62 no 100.0 100.0 0.307 0.307 0.000 9 4 no 0.000 0 0
1 25 LEU QD 22 no 5.0 100.0 0.005 0.005 0.000 19 12 no 0.000 0 0
1 26 LEU QB 46 no 20.0 59.0 0.002 0.003 0.001 12 5 no 0.067 0 0
1 26 LEU QD 21 no 100.0 99.9 3.727 3.730 0.003 19 8 no 0.131 0 0
1 27 GLN QB 14 no 100.0 99.3 0.072 0.073 0.001 22 7 no 0.097 0 0
1 27 GLN QE 48 no 100.0 99.9 2.112 2.113 0.002 12 8 no 0.119 0 0
1 27 GLN QG 29 no 100.0 100.0 0.247 0.247 0.000 17 6 no 0.000 0 0
1 28 PHE QB 34 no 80.0 100.0 0.038 0.038 0.000 15 3 no 0.000 0 0
1 29 LEU QB 8 no 100.0 99.9 0.910 0.910 0.001 26 14 no 0.093 0 0
1 29 LEU QD 31 no 100.0 0.0 0.000 0.000 0.000 16 4 no 0.000 0 0
1 30 GLN QB 17 no 100.0 99.4 2.777 2.793 0.016 22 9 no 0.157 0 0
1 30 GLN QE 16 no 100.0 98.4 1.106 1.124 0.017 22 8 no 0.193 0 0
1 31 LYS QB 35 no 100.0 100.0 0.245 0.245 0.000 15 4 no 0.000 0 0
1 31 LYS QD 53 no 100.0 100.0 0.083 0.083 0.000 11 6 no 0.000 0 0
1 31 LYS QG 37 no 100.0 100.0 0.813 0.813 0.000 14 0 no 0.005 0 0
1 32 LEU QB 23 no 100.0 98.3 0.755 0.768 0.013 18 6 no 0.213 0 0
1 32 LEU QD 32 no 100.0 0.0 0.000 0.001 0.001 16 6 no 0.083 0 0
1 34 LYS QG 33 no 100.0 99.4 0.983 0.989 0.006 15 3 no 0.155 0 0
1 35 GLU QB 80 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 35 GLU QG 60 no 65.0 100.0 0.137 0.137 0.000 9 0 no 0.000 0 0
1 36 SER QB 76 no 100.0 0.0 0.000 0.008 0.008 6 2 no 0.219 0 0
1 38 PHE QB 10 no 100.0 99.8 1.767 1.771 0.004 23 5 no 0.168 0 0
1 39 ASP QB 91 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 40 GLY QA 81 no 25.0 100.0 0.007 0.007 0.000 5 1 no 0.000 0 0
1 41 GLU QB 50 no 100.0 100.0 1.304 1.304 0.000 11 1 no 0.000 0 0
1 41 GLU QG 42 no 45.0 67.6 0.023 0.033 0.011 13 1 no 0.200 0 0
1 42 LEU QB 61 no 100.0 100.0 0.490 0.490 0.000 9 4 no 0.000 0 0
1 42 LEU QD 6 no 100.0 99.4 13.680 13.762 0.082 32 15 no 0.335 0 0
1 44 ASP QB 55 no 85.0 99.7 0.380 0.381 0.001 10 1 no 0.132 0 0
1 45 LEU QB 43 no 85.0 53.4 0.028 0.052 0.024 13 5 no 0.335 0 0
1 45 LEU QD 1 no 100.0 99.8 22.773 22.819 0.046 55 16 no 0.216 0 0
1 47 ASP QB 54 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.063 0 0
1 48 ASP QB 41 no 100.0 99.9 1.439 1.440 0.001 13 0 no 0.080 0 0
1 49 ILE QG 45 no 100.0 100.0 1.146 1.146 0.000 12 1 no 0.000 0 0
1 50 LEU QB 12 no 100.0 99.1 2.642 2.665 0.023 23 11 no 0.216 0 0
1 50 LEU QD 7 no 5.0 0.0 0.000 0.004 0.004 30 10 no 0.128 0 0
1 51 ILE QG 28 no 100.0 99.9 1.682 1.684 0.002 17 6 no 0.092 0 0
1 52 TYR QB 38 no 100.0 100.0 0.155 0.155 0.000 14 2 no 0.005 0 0
1 53 HIS QB 65 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 54 LEU QB 5 no 100.0 99.9 3.913 3.915 0.003 33 14 no 0.112 0 0
1 54 LEU QD 44 no 60.0 100.0 0.010 0.010 0.000 13 6 no 0.000 0 0
1 55 LYS QB 20 no 100.0 99.4 4.644 4.672 0.028 19 5 no 0.252 0 0
1 55 LYS QE 15 no 100.0 98.5 2.298 2.333 0.036 22 8 no 0.239 0 0
1 55 LYS QG 30 no 20.0 99.8 0.282 0.282 0.000 16 4 no 0.091 0 0
1 56 MET QB 72 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 57 ARG QB 106 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 57 ARG QD 90 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 57 ARG QG 89 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 58 ASP QB 75 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 59 SER QB 105 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 61 LYS QB 104 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 61 LYS QG 103 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 62 ASP QB 88 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 64 VAL QG 71 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 65 ILE QG 70 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 66 PRO QD 59 no 40.0 84.1 0.025 0.029 0.005 9 0 no 0.183 0 0
1 68 LEU QD 69 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 71 ASP QB 102 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 72 TYR QB 87 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 73 GLU QB 86 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 74 GLU QB 101 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 76 PHE QB 68 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 77 LYS QG 63 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 80 LEU QB 58 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 80 LEU QD 64 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 81 LEU QB 74 no 100.0 99.9 0.096 0.096 0.000 6 2 no 0.030 0 0
1 81 LEU QD 73 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 82 ARG QG 100 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 84 ARG QB 85 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.095 0 0
1 84 ARG QG 84 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.186 0 0
1 87 ILE QG 83 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 88 LYS QB 99 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 88 LYS QG 82 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
stop_
save_