Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
468890 | 1a7m RC | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1a7m
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 72
_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 0.190
_Stereo_assign_list.Total_e_high_states 0.190
_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 2 PRO QD 72 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.080 0 0
1 4 PRO QD 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.028 0 0
1 7 PRO QD 70 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.074 0 0
1 9 ASN QB 69 no 100.0 0.0 0.000 0.004 0.004 2 0 no 0.130 0 0
1 12 CYS QB 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 16 HIS QB 40 no 100.0 0.0 0.000 0.040 0.040 4 4 no 0.506 0 1
1 17 PRO QD 18 no 100.0 0.0 0.000 0.120 0.120 6 4 no 0.650 0 5
1 19 HIS QB 67 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.060 0 0
1 21 ASN QB 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.030 0 0
1 28 ASN QB 65 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 32 GLN QB 64 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.004 0 0
1 34 ASN QB 4 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.008 0 0
1 34 ASN QD 35 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.105 0 0
1 36 SER QB 34 no 0.0 0.0 0.000 0.000 0.000 4 0 no 0.045 0 0
1 38 ASN QD 33 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 40 LEU QD 10 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 44 TYR QB 17 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 45 TYR QB 14 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.019 0 0
1 48 GLN QE 32 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 52 PHE QB 39 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 53 PRO QD 38 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 55 ASN QD 16 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.020 0 0
1 56 LEU QB 63 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 56 LEU QD 8 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 57 ASP QB 62 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.075 0 0
1 59 LEU QD 6 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 62 PRO QD 61 no 0.0 0.0 0.000 0.003 0.003 2 0 no 0.095 0 0
1 67 PHE QB 60 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 68 PRO QD 59 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 70 PHE QB 15 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 74 GLY QA 58 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 81 VAL QG 31 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 83 LEU QB 30 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 84 TYR QB 7 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.000 0 0
1 86 MET QB 29 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.108 0 0
1 89 TYR QB 57 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 94 LEU QD 28 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 96 ASN QB 56 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.099 0 0
1 96 ASN QD 55 no 0.0 0.0 0.000 0.000 0.000 2 0 no 0.067 0 0
1 105 ASN QB 27 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 105 ASN QD 37 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.022 0 0
1 106 PRO QD 13 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.057 0 0
1 106 PRO QG 36 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.022 0 0
1 107 SER QB 54 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.014 0 0
1 112 HIS QB 53 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.062 0 0
1 116 ASN QB 26 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.082 0 0
1 116 ASN QD 52 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 120 ASP QB 25 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.005 0 0
1 121 VAL QG 12 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 125 LEU QB 24 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 125 LEU QD 23 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 126 LEU QB 51 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 126 LEU QD 1 no 100.0 0.0 0.000 0.000 0.000 24 0 no 0.000 0 0
1 129 VAL QG 3 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.000 0 0
1 131 CYS QB 50 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.015 0 0
1 133 LEU QD 22 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 136 LYS QG 49 no 0.0 0.0 0.000 0.001 0.001 2 0 no 0.087 0 0
1 139 VAL QG 48 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 142 VAL QG 5 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 143 ASP QB 47 no 100.0 0.0 0.000 0.004 0.004 2 0 no 0.168 0 0
1 152 ASP QB 46 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 153 LYS QB 45 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.074 0 0
1 155 VAL QG 44 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 156 PHE QB 21 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.037 0 0
1 157 GLN QB 20 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.117 0 0
1 161 LEU QD 43 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 166 LEU QD 11 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 167 GLY QA 9 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.065 0 0
1 169 TYR QB 42 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.072 0 0
1 172 VAL QG 19 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 175 VAL QG 41 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 176 VAL QG 2 no 100.0 0.0 0.000 0.000 0.000 24 4 no 0.000 0 0
stop_
save_