Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
441508 | 2kb4 RC | 16039 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2kb4
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 88
_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 30
_Stereo_assign_list.Total_e_low_states 0.033
_Stereo_assign_list.Total_e_high_states 0.039
_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 10 PRO QB 85 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.077 0 0
1 11 GLN QG 84 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 12 VAL QG 35 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 13 GLU QB 34 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.053 0 0
1 13 GLU QG 33 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.053 0 0
1 16 SER QB 83 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 17 VAL QG 32 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 18 PHE QB 31 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 19 ARG QB 7 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.089 0 0
1 21 ASP QB 30 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.037 0 0
1 34 PRO QB 82 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.080 0 0
1 36 SER QB 81 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 40 GLU QG 29 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.135 0 0
1 41 ASN QB 28 no 0.0 0.0 0.000 0.001 0.001 4 0 no 0.084 0 0
1 42 LEU QB 80 no 0.0 0.0 0.000 0.003 0.003 2 0 no 0.119 0 0
1 42 LEU QD 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 46 SER QB 78 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.094 0 0
1 48 LEU QB 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 49 LEU QB 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 49 LEU QD 75 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.015 0 0
1 50 VAL QG 74 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 51 VAL QG 27 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 52 LYS QB 26 no 0.0 0.0 0.000 0.000 0.000 4 0 no 0.061 0 0
1 56 ASN QB 25 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.058 0 0
1 60 ARG QB 24 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.015 0 0
1 61 PHE QB 23 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.041 0 0
1 62 LEU QB 73 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.058 0 0
1 63 LEU QD 72 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 65 GLN QB 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 66 PRO QB 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.035 0 0
1 66 PRO QD 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 66 PRO QG 68 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.102 0 0
1 71 GLY QA 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.061 0 0
1 72 ARG QB 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 73 HIS QB 65 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.095 0 0
1 75 GLU QB 22 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 75 GLU QG 64 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.074 0 0
1 76 SER QB 63 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 77 ASP QB 6 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.061 0 0
1 78 ILE QG 88 no 23.3 100.0 0.004 0.004 0.000 1 0 no 0.000 0 0
1 80 LEU QB 21 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.062 0 0
1 80 LEU QD 20 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.036 0 0
1 81 ASP QB 19 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.108 0 0
1 82 ASP QB 62 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.132 0 0
1 83 VAL QG 61 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 85 VAL QG 1 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.037 0 0
1 88 ARG QB 60 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 91 GLU QB 18 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 93 ARG QB 17 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.017 0 0
1 95 ASN QB 16 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.125 0 0
1 96 GLU QG 59 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.023 0 0
1 98 GLU QB 15 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.096 0 0
1 99 PHE QB 14 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 100 GLU QB 58 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 101 VAL QG 57 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 102 VAL QG 56 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 103 ASP QB 13 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.009 0 0
1 104 VAL QG 5 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 106 SER QB 55 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 107 LEU QB 4 no 0.0 0.0 0.000 0.002 0.002 6 0 no 0.093 0 0
1 108 ASN QB 12 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 111 TYR QB 11 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 112 VAL QG 3 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 113 ASN QD 54 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.123 0 0
1 114 ARG QB 53 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.006 0 0
1 115 GLU QB 52 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 117 ARG QB 51 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.017 0 0
1 118 ASN QB 50 no 0.0 0.0 0.000 0.000 0.000 2 0 no 0.065 0 0
1 120 GLN QB 49 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 120 GLN QE 48 no 0.0 0.0 0.000 0.004 0.004 2 0 no 0.178 0 0
1 120 GLN QG 47 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.085 0 0
1 122 MET QB 46 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 122 MET QG 45 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 123 GLN QB 44 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 126 ASP QB 10 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.025 0 0
1 127 GLU QB 43 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.024 0 0
1 128 ILE QG 87 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 129 GLN QB 42 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 130 ILE QG 86 no 3.3 100.0 0.001 0.001 0.000 1 0 no 0.000 0 0
1 132 LYS QG 41 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 133 PHE QB 9 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 135 LEU QB 40 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 135 LEU QD 39 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 137 PHE QB 8 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 138 LEU QD 2 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.050 0 0
1 141 PRO QB 38 no 0.0 0.0 0.000 0.002 0.002 2 0 no 0.117 0 0
1 143 GLU QB 37 no 0.0 0.0 0.000 0.004 0.004 2 0 no 0.168 0 0
1 143 GLU QG 36 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_