Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
497988 | 2l8r RC | 17421 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2l8r
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 112
_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 0.271
_Stereo_assign_list.Total_e_high_states 2.352
_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 6 GLU QB 112 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 7 ASP QB 111 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 8 PRO QB 110 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.078 0 0
1 9 GLU QB 109 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 11 SER QB 108 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.031 0 0
1 12 ARG QB 66 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.098 0 0
1 12 ARG QG 107 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.090 0 0
1 15 TYR QB 65 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 17 LYS QB 25 no 95.0 97.9 0.145 0.148 0.003 10 0 no 0.070 0 0
1 17 LYS QG 64 no 100.0 0.0 0.000 0.011 0.011 8 0 no 0.130 0 0
1 19 ASP QB 63 no 0.0 0.0 0.000 0.010 0.010 8 0 no 0.117 0 0
1 20 LEU QB 106 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 21 PHE QB 62 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 23 CYS QB 105 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 24 PRO QB 61 no 100.0 100.0 0.002 0.002 0.000 8 0 no 0.076 0 0
1 25 LYS QB 104 no 95.0 92.9 0.073 0.079 0.006 4 0 no 0.112 0 0
1 25 LYS QG 103 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.101 0 0
1 27 ASP QB 60 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 28 SER QB 59 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 29 LEU QB 21 no 100.0 0.0 0.000 0.011 0.011 12 0 no 0.098 0 0
1 32 CYS QB 102 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 34 SER QB 3 no 95.0 0.0 0.000 0.001 0.001 16 0 no 0.067 0 0
1 35 GLU QB 20 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0
1 35 GLU QG 19 no 95.0 0.0 0.000 0.006 0.006 12 0 no 0.146 0 0
1 36 ASP QB 101 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 37 CYS QB 100 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.119 0 0
1 38 ARG QB 99 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.071 0 0
1 38 ARG QG 98 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 39 MET QG 58 no 100.0 0.0 0.000 0.002 0.002 8 0 no 0.100 0 0
1 42 GLY QA 97 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 46 LEU QB 57 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 47 PHE QB 56 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.047 0 0
1 49 LYS QB 55 no 100.0 0.0 0.000 0.006 0.006 8 0 no 0.097 0 0
1 49 LYS QG 54 no 0.0 0.0 0.000 0.000 0.000 8 0 no 0.047 0 0
1 50 LYS QB 18 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0
1 50 LYS QD 17 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0
1 50 LYS QG 96 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.021 0 0
1 51 PHE QB 69 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 55 GLN QB 53 no 100.0 100.0 0.472 0.472 0.000 8 0 no 0.000 0 0
1 56 GLU QB 52 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 56 GLU QG 51 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.016 0 0
1 57 LEU QB 50 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 58 LEU QB 95 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 59 ASN QB 70 no 40.0 98.4 0.901 0.915 0.014 6 2 no 0.199 0 0
1 60 GLN QB 94 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 60 GLN QG 49 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 62 LYS QD 93 no 100.0 0.0 0.000 0.013 0.013 4 0 no 0.165 0 0
1 63 LYS QB 92 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 64 SER QB 91 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 65 GLY QA 68 no 100.0 0.0 0.000 0.000 0.000 8 8 no 0.000 0 0
1 66 GLU QB 48 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.007 0 0
1 70 LEU QB 47 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 71 LYS QB 46 no 95.0 0.0 0.000 0.002 0.002 8 0 no 0.060 0 0
1 71 LYS QG 45 no 100.0 0.0 0.000 0.010 0.010 8 0 no 0.241 0 0
1 72 ARG QD 90 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 73 ASP QB 89 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 75 ARG QG 88 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.089 0 0
1 76 TYR QB 87 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.066 0 0
1 78 TYR QB 44 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 79 TYR QB 43 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 80 LEU QB 16 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0
1 85 ARG QB 15 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.037 0 0
1 90 PRO QD 86 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 92 TYR QB 14 no 100.0 0.0 0.000 0.002 0.002 12 0 no 0.051 0 0
1 93 GLU QB 42 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 94 ASN QB 41 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 95 LEU QB 13 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.054 0 0
1 96 GLN QB 22 no 75.0 98.9 0.059 0.060 0.001 12 2 no 0.072 0 0
1 96 GLN QG 40 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 97 LYS QB 6 no 100.0 0.0 0.000 0.000 0.000 16 8 no 0.000 0 0
1 97 LYS QG 39 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.074 0 0
1 99 LEU QB 85 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 100 GLU QB 84 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.034 0 0
1 100 GLU QG 38 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.023 0 0
1 102 MET QB 12 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.046 0 0
1 102 MET QG 11 no 100.0 0.0 0.000 0.001 0.001 12 0 no 0.076 0 0
1 103 LYS QB 5 no 100.0 0.0 0.000 0.001 0.001 16 8 no 0.044 0 0
1 103 LYS QD 83 no 0.0 0.0 0.000 0.005 0.005 4 0 no 0.173 0 0
1 103 LYS QE 4 no 100.0 0.0 0.000 0.079 0.079 16 8 no 0.282 0 0
1 105 HIS QB 10 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0
1 106 CYS QB 9 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.016 0 0
1 107 LEU QB 82 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 108 LYS QG 37 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.049 0 0
1 109 ASN QB 36 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 113 ASP QB 35 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.050 0 0
1 115 SER QB 81 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 116 MET QB 24 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.000 0 0
1 116 MET QG 34 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 117 PRO QB 80 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 117 PRO QD 26 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.000 0 0
1 118 ARG QG 79 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.052 0 0
1 121 CYS QB 78 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.001 0 0
1 123 LEU QB 77 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 124 ASP QB 76 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 125 ARG QB 67 no 100.0 0.0 0.000 0.000 0.000 8 8 no 0.000 0 0
1 125 ARG QD 23 no 100.0 0.0 0.000 0.030 0.030 12 8 no 0.214 0 0
1 126 LEU QB 33 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 127 GLN QB 1 no 70.0 98.8 0.301 0.305 0.004 18 4 no 0.167 0 0
1 128 TRP QB 32 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 129 GLU QG 75 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 130 ASN QB 31 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 132 SER QB 2 no 100.0 86.4 0.127 0.147 0.020 16 0 no 0.133 0 0
1 134 MET QB 8 no 10.0 100.0 0.001 0.001 0.000 12 0 no 0.000 0 0
1 134 MET QG 30 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 136 GLU QG 74 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 137 GLU QG 29 no 100.0 0.0 0.000 0.008 0.008 8 0 no 0.097 0 0
1 139 PHE QB 28 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.001 0 0
1 140 GLU QB 73 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 145 LYS QB 7 no 100.0 0.0 0.000 0.001 0.001 12 0 no 0.052 0 0
1 145 LYS QG 72 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 149 TYR QB 71 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 151 LEU QB 27 no 0.0 0.0 0.000 0.005 0.005 8 0 no 0.132 0 0
stop_
save_