Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
442277 | 2kcd RC | 16072 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2kcd
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 75
_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 0.108
_Stereo_assign_list.Total_e_high_states 76.067
_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 LEU QB 20 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 3 LEU QD 19 no 100.0 0.0 0.000 0.002 0.002 8 4 no 0.179 0 0
1 4 GLU QB 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 5 LEU QB 39 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 5 LEU QD 27 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 7 LEU QB 37 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 7 LEU QD 5 no 100.0 100.0 4.015 4.015 0.000 18 2 no 0.055 0 0
1 10 TYR QB 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 13 ASN QB 67 no 0.0 0.0 0.000 0.001 0.001 2 0 no 0.054 0 0
1 14 LEU QB 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 14 LEU QD 13 no 100.0 99.7 1.142 1.145 0.003 10 0 no 0.138 0 0
1 17 LEU QB 75 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 17 LEU QD 3 no 100.0 100.0 6.874 6.877 0.003 19 2 no 0.138 0 0
1 18 PRO QD 65 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.085 0 0
1 19 ARG QB 64 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 21 GLU QB 63 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.035 0 0
1 21 GLU QG 62 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 25 CYS QB 61 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.017 0 0
1 27 SER QB 60 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 28 ILE QG 29 no 95.0 50.9 0.008 0.015 0.007 5 0 no 0.406 0 0
1 29 GLU QB 34 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 29 GLU QG 23 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.093 0 0
1 30 GLU QB 59 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 30 GLU QG 58 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 31 VAL QG 9 no 100.0 100.0 3.326 3.327 0.001 15 2 no 0.072 0 0
1 35 ILE QG 57 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 36 LEU QB 26 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 36 LEU QD 8 no 90.0 99.6 2.952 2.963 0.012 16 3 no 0.373 0 0
1 37 PRO QB 56 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 39 GLN QB 55 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 41 VAL QG 2 no 100.0 99.9 7.075 7.079 0.004 21 2 no 0.142 0 0
1 43 LEU QB 38 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 43 LEU QD 14 no 100.0 0.0 0.000 0.003 0.003 10 4 no 0.221 0 0
1 44 GLY QA 54 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 46 LEU QB 74 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 46 LEU QD 11 no 95.0 99.9 2.528 2.530 0.002 14 2 no 0.161 0 0
1 49 LYS QB 53 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 50 ILE QG 24 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 51 LEU QB 36 no 100.0 0.0 0.000 0.004 0.004 4 2 no 0.291 0 0
1 51 LEU QD 28 no 10.0 100.0 0.005 0.005 0.000 5 0 no 0.000 0 0
1 52 GLN QG 52 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 61 LEU QB 22 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.065 0 0
1 61 LEU QD 7 no 90.0 98.8 0.486 0.492 0.006 16 0 no 0.195 0 0
1 62 HIS QB 51 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.068 0 0
1 63 LYS QG 50 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 65 ASN QB 49 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 70 ILE QG 48 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 71 LEU QB 73 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 71 LEU QD 1 no 100.0 99.9 17.407 17.417 0.011 23 4 no 0.291 0 0
1 75 LYS QB 47 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 75 LYS QG 33 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 77 LEU QB 25 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 77 LEU QD 6 no 100.0 99.8 4.900 4.909 0.009 18 4 no 0.188 0 0
1 81 GLY QA 46 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.045 0 0
1 82 PHE QB 32 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.273 0 0
1 86 ASN QB 45 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 89 MET QG 31 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.127 0 0
1 92 LEU QD 15 no 100.0 0.0 0.000 0.000 0.000 9 0 no 0.069 0 0
1 93 TYR QB 44 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 93 TYR QD 43 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 94 LEU QB 18 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 94 LEU QD 4 no 100.0 100.0 6.107 6.108 0.002 19 7 no 0.112 0 0
1 96 ASN QB 72 no 100.0 0.0 0.000 0.001 0.001 2 2 no 0.101 0 0
1 98 VAL QG 21 no 90.0 99.1 1.379 1.392 0.013 7 0 no 0.204 0 0
1 100 PRO QD 42 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 101 LEU QB 71 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 101 LEU QD 10 no 100.0 100.0 11.436 11.440 0.005 15 5 no 0.131 0 0
1 102 LEU QB 35 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.052 0 0
1 102 LEU QD 17 no 75.0 99.8 1.892 1.897 0.005 8 3 no 0.203 0 0
1 107 LEU QB 70 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 107 LEU QD 16 no 100.0 99.4 0.001 0.001 0.000 9 2 no 0.122 0 0
1 108 LEU QD 12 no 85.0 99.9 4.425 4.431 0.005 11 0 no 0.127 0 0
1 113 LEU QB 30 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.099 0 0
1 113 LEU QD 41 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 114 GLU QG 40 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_