Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | in_recoord | in_dress | stage | program | type | subtype | subsubtype |
|
|
372674 | 1dc2 RC | 4526 | cing | recoord | dress | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1dc2
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 83
_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 0.282
_Stereo_assign_list.Total_e_high_states 0.307
_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 14 ASP QB 41 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.045 0 0
1 15 TRP QB 17 no 100.0 0.0 0.000 0.003 0.003 6 2 no 0.107 0 0
1 16 LEU QD 82 no 0.0 0.0 0.000 0.000 0.000 2 0 no 0.086 0 0
1 23 GLY QA 16 no 100.0 0.0 0.000 0.008 0.008 6 0 no 0.109 0 0
1 25 VAL QG 81 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 26 GLU QG 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.016 0 0
1 31 LEU QD 42 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 32 LEU QB 4 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 32 LEU QD 40 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 33 GLU QB 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.012 0 0
1 33 GLU QG 78 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 35 GLY QA 39 no 100.0 0.0 0.000 0.006 0.006 4 0 no 0.083 0 0
1 39 ASN QB 7 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.023 0 0
1 39 ASN QD 18 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.063 0 0
1 41 PRO QD 38 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 44 TYR QB 15 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 45 GLY QA 14 no 100.0 0.0 0.000 0.013 0.013 6 0 no 0.151 0 0
1 49 ILE QG 37 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 50 GLN QE 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 51 VAL QG 83 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 55 GLY QA 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 56 SER QB 1 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.027 0 0
1 58 ARG QD 13 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 59 VAL QG 36 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 61 GLU QG 35 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 62 LEU QB 34 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.031 0 0
1 62 LEU QD 75 no 0.0 0.0 0.000 0.001 0.001 2 0 no 0.083 0 0
1 64 LEU QB 74 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 64 LEU QD 73 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.118 0 0
1 66 HIS QB 33 no 100.0 0.0 0.000 0.122 0.122 4 0 no 0.485 0 0
1 67 GLY QA 32 no 100.0 0.0 0.000 0.054 0.054 4 0 no 0.255 0 0
1 71 ASN QD 72 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 74 ASP QB 12 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.034 0 0
1 75 PRO QB 31 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 75 PRO QD 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 78 LEU QD 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 82 VAL QG 5 no 85.0 98.6 0.016 0.016 0.000 9 0 no 0.051 0 0
1 84 ASP QB 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.094 0 0
1 87 ARG QD 11 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 88 GLU QB 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 89 GLY QA 3 no 100.0 0.0 0.000 0.001 0.001 10 0 no 0.046 0 0
1 90 PHE QB 10 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.078 0 0
1 91 LEU QB 30 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 91 LEU QD 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 92 ASP QB 2 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.009 0 0
1 94 LEU QB 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 94 LEU QD 65 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 95 VAL QG 64 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 96 VAL QG 29 no 100.0 0.0 0.000 0.021 0.021 4 0 no 0.239 0 0
1 97 LEU QD 63 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 98 HIS QB 9 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.073 0 0
1 101 GLY QA 28 no 35.0 57.9 0.010 0.017 0.007 4 0 no 0.129 0 0
1 103 ARG QD 62 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 103 ARG QG 61 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.035 0 0
1 104 LEU QB 60 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 104 LEU QD 27 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 105 ASP QB 6 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.152 0 0
1 106 VAL QG 8 no 100.0 100.0 0.000 0.000 0.000 7 0 no 0.011 0 0
1 108 ASP QB 26 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.068 0 0
1 110 TRP QB 59 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 111 GLY QA 58 no 100.0 0.0 0.000 0.038 0.038 2 0 no 0.256 0 0
1 113 LEU QD 57 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 114 PRO QD 56 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 116 ASP QB 25 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 117 LEU QD 55 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 119 GLU QG 24 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.048 0 0
1 120 GLU QB 54 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.025 0 0
1 120 GLU QG 53 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.052 0 0
1 121 LEU QB 52 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 121 LEU QD 51 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 122 GLY QA 23 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.058 0 0
1 123 HIS QB 50 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 129 TYR QB 49 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 131 ARG QB 48 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.053 0 0
1 131 ARG QD 22 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 142 HIS QB 47 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 144 ARG QD 46 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.019 0 0
1 145 ILE QG 21 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 149 GLU QB 45 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.058 0 0
1 150 GLY QA 20 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.105 0 0
1 151 PRO QB 44 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 154 ILE QG 43 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 155 PRO QD 19 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.045 0 0
stop_
save_