Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
444400 | 2khc RC | 16236 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2khc
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 56
_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 10
_Stereo_assign_list.Total_e_low_states 0.326
_Stereo_assign_list.Total_e_high_states 32.680
_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 GLY QA 38 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 5 PRO QB 37 no 100.0 99.2 2.030 2.046 0.016 2 0 no 0.151 0 0
1 7 PHE QB 56 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 8 GLY QA 36 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 32 GLY QA 55 no 70.0 72.0 0.001 0.002 0.000 1 0 no 0.052 0 0
1 33 LYS QG 18 no 80.0 99.3 0.961 0.968 0.007 3 0 no 0.141 0 0
1 36 GLU QG 54 no 30.0 100.0 0.060 0.060 0.000 1 0 no 0.000 0 0
1 39 GLU QB 53 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 40 GLY QA 35 no 100.0 87.0 0.015 0.017 0.002 2 0 no 0.076 0 0
1 43 LEU QB 14 no 100.0 99.9 2.338 2.340 0.001 4 0 no 0.090 0 0
1 46 TYR QB 52 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 47 HIS QB 5 no 100.0 80.2 0.515 0.642 0.127 6 0 no 0.427 0 0
1 48 LEU QD 51 no 100.0 100.0 0.000 0.000 0.000 1 0 no 0.012 0 0
1 52 PHE QB 4 no 100.0 100.0 0.002 0.002 0.000 6 0 no 0.116 0 0
1 54 ASP QB 17 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.020 0 0
1 56 ASP QB 8 no 100.0 100.0 0.184 0.184 0.000 5 0 no 0.023 0 0
1 57 LEU QB 20 no 100.0 99.1 2.550 2.574 0.024 3 1 no 0.273 0 0
1 59 SER QB 13 no 100.0 99.9 1.671 1.673 0.001 4 0 no 0.056 0 0
1 62 LEU QD 34 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 64 PHE QB 33 no 100.0 96.7 1.375 1.422 0.046 2 0 no 0.395 0 0
1 65 GLY QA 16 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 67 VAL QG 50 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 69 SER QB 32 no 100.0 99.5 0.838 0.843 0.005 2 0 no 0.117 0 0
1 73 PHE QB 49 no 100.0 100.0 1.591 1.591 0.000 1 0 no 0.046 0 0
1 75 ASP QB 31 no 30.0 100.0 0.115 0.115 0.000 2 0 no 0.015 0 0
1 77 GLN QG 7 no 60.0 99.8 0.165 0.165 0.000 5 0 no 0.034 0 0
1 79 SER QB 15 no 100.0 100.0 0.497 0.497 0.000 3 0 no 0.000 0 0
1 80 LEU QB 30 no 60.0 97.8 0.136 0.139 0.003 2 0 no 0.124 0 0
1 80 LEU QD 48 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 83 CYS QB 47 no 50.0 99.8 0.165 0.166 0.000 1 0 no 0.035 0 0
1 85 GLY QA 9 no 100.0 99.4 3.289 3.308 0.019 5 1 no 0.273 0 0
1 86 PHE QB 46 no 100.0 99.3 0.906 0.912 0.006 1 0 no 0.136 0 0
1 87 VAL QG 6 no 100.0 100.0 0.008 0.008 0.000 5 0 no 0.187 0 0
1 88 SER QB 29 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 89 PHE QB 12 no 80.0 99.7 0.210 0.210 0.001 4 0 no 0.074 0 0
1 90 ASP QB 28 no 100.0 99.6 3.269 3.281 0.013 2 0 no 0.201 0 0
1 93 ASP QB 45 no 10.0 61.8 0.000 0.001 0.000 1 0 no 0.049 0 0
1 100 LYS QE 44 no 70.0 100.0 1.513 1.513 0.000 1 0 no 0.016 0 0
1 100 LYS QG 27 no 100.0 100.0 0.003 0.003 0.000 2 0 no 0.092 0 0
1 103 ASN QB 43 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 105 PHE QB 3 no 100.0 100.0 0.435 0.435 0.000 6 0 no 0.000 0 0
1 106 GLN QG 11 no 100.0 99.1 1.155 1.166 0.011 4 0 no 0.235 0 0
1 108 GLY QA 26 no 100.0 99.5 0.225 0.226 0.001 2 0 no 0.038 0 0
1 110 LYS QB 25 no 30.0 100.0 0.024 0.024 0.000 2 0 no 0.000 0 0
1 110 LYS QD 24 no 90.0 99.7 1.373 1.377 0.004 2 0 no 0.098 0 0
1 110 LYS QE 42 no 100.0 99.5 0.766 0.770 0.004 1 0 no 0.107 0 0
1 111 ARG QB 41 no 100.0 99.6 2.455 2.467 0.011 1 0 no 0.129 0 0
1 111 ARG QD 23 no 100.0 98.7 1.169 1.184 0.016 2 0 no 0.153 0 0
1 111 ARG QG 22 no 100.0 100.0 0.000 0.000 0.000 2 0 no 0.019 0 0
1 112 LEU QB 19 no 100.0 100.0 0.080 0.080 0.000 3 1 no 0.000 0 0
1 112 LEU QD 2 no 100.0 100.0 0.000 0.000 0.000 7 0 no 0.031 0 0
1 113 LYS QD 40 no 20.0 99.9 0.067 0.067 0.000 1 0 no 0.014 0 0
1 113 LYS QG 10 no 90.0 95.6 0.138 0.145 0.006 4 0 no 0.149 0 0
1 114 VAL QG 1 no 80.0 98.5 0.057 0.057 0.001 9 1 no 0.048 0 0
1 116 LEU QB 39 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 118 LYS QE 21 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_