Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
402744 | 1wfv RC | 10029 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1wfv
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 104
_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 0.074
_Stereo_assign_list.Total_e_high_states 313.880
_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 8 GLN QB 94 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 9 ASP QB 93 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.039 0 0
1 11 ASP QB 104 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.035 0 0
1 12 TYR QB 95 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 16 ASP QB 45 no 100.0 99.9 2.398 2.400 0.002 12 0 no 0.126 0 0
1 17 MET QB 33 no 100.0 100.0 1.622 1.622 0.000 15 4 no 0.026 0 0
1 17 MET QG 20 no 100.0 100.0 8.902 8.902 0.001 18 7 no 0.050 0 0
1 18 GLU QB 54 no 100.0 100.0 1.987 1.987 0.000 10 1 no 0.022 0 0
1 19 LYS QG 44 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.003 0 0
1 20 GLY QA 41 no 100.0 100.0 1.111 1.111 0.000 13 5 no 0.033 0 0
1 22 LYS QB 70 no 0.0 0.0 0.000 0.000 0.000 6 0 no 0.061 0 0
1 22 LYS QG 103 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.097 0 0
1 23 GLY QA 92 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.093 0 0
1 24 PHE QB 19 no 100.0 100.0 3.634 3.634 0.000 18 5 no 0.030 0 0
1 25 GLY QA 39 no 100.0 100.0 3.050 3.051 0.000 13 3 no 0.031 0 0
1 26 PHE QB 22 no 100.0 100.0 3.094 3.095 0.000 17 2 no 0.043 0 0
1 27 SER QB 11 no 100.0 100.0 3.858 3.859 0.001 21 3 no 0.130 0 0
1 28 ILE QG 69 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.015 0 0
1 29 ARG QB 42 no 100.0 99.9 1.837 1.838 0.001 13 6 no 0.056 0 0
1 29 ARG QG 8 no 100.0 100.0 2.913 2.913 0.000 23 5 no 0.026 0 0
1 30 GLY QA 7 no 100.0 100.0 3.467 3.468 0.000 26 13 no 0.050 0 0
1 31 GLY QA 13 no 100.0 100.0 3.567 3.567 0.000 20 7 no 0.019 0 0
1 32 ARG QB 46 no 100.0 100.0 1.265 1.265 0.000 12 1 no 0.015 0 0
1 32 ARG QD 91 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.009 0 0
1 32 ARG QG 43 no 100.0 100.0 0.283 0.283 0.000 12 0 no 0.000 0 0
1 33 GLU QB 102 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 34 TYR QB 38 no 100.0 100.0 1.105 1.105 0.000 14 7 no 0.021 0 0
1 35 LYS QB 90 no 100.0 100.0 0.837 0.837 0.000 4 0 no 0.000 0 0
1 35 LYS QD 68 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.011 0 0
1 36 MET QB 26 no 100.0 100.0 3.901 3.901 0.000 17 6 no 0.026 0 0
1 36 MET QG 16 no 100.0 100.0 4.015 4.015 0.000 19 6 no 0.002 0 0
1 37 ASP QB 67 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 38 LEU QB 23 no 100.0 100.0 0.542 0.542 0.000 17 4 no 0.011 0 0
1 38 LEU QD 5 no 100.0 100.0 32.055 32.056 0.000 35 11 no 0.034 0 0
1 39 TYR QB 34 no 100.0 100.0 3.411 3.411 0.000 15 6 no 0.023 0 0
1 41 LEU QB 9 no 100.0 100.0 5.440 5.440 0.000 22 8 no 0.066 0 0
1 41 LEU QD 21 no 100.0 100.0 14.202 14.202 0.000 18 8 no 0.060 0 0
1 42 ARG QB 74 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 42 ARG QG 89 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.031 0 0
1 43 LEU QB 52 no 100.0 100.0 1.212 1.212 0.000 11 5 no 0.000 0 0
1 43 LEU QD 3 no 100.0 100.0 32.614 32.615 0.001 41 9 no 0.074 0 0
1 46 ASP QB 88 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.028 0 0
1 47 GLY QA 76 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 48 PRO QB 56 no 100.0 99.8 1.779 1.782 0.003 10 4 no 0.089 0 0
1 48 PRO QD 27 no 100.0 100.0 2.475 2.475 0.000 17 8 no 0.029 0 0
1 48 PRO QG 25 no 100.0 100.0 5.812 5.812 0.000 17 5 no 0.026 0 0
1 50 ILE QG 51 no 100.0 99.8 0.512 0.513 0.001 11 3 no 0.087 0 0
1 51 ARG QB 60 no 100.0 100.0 3.332 3.332 0.000 9 1 no 0.022 0 0
1 51 ARG QG 58 no 100.0 100.0 0.493 0.493 0.000 9 0 no 0.019 0 0
1 52 ASN QB 12 no 100.0 100.0 2.234 2.235 0.001 21 5 no 0.063 0 0
1 52 ASN QD 15 no 100.0 99.9 2.696 2.698 0.002 19 6 no 0.069 0 0
1 53 GLY QA 77 no 100.0 100.0 0.476 0.476 0.000 5 1 no 0.068 0 0
1 54 ARG QB 30 no 100.0 100.0 2.447 2.447 0.000 16 4 no 0.018 0 0
1 54 ARG QD 73 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.011 0 0
1 54 ARG QG 87 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.013 0 0
1 55 MET QB 62 no 100.0 100.0 0.847 0.847 0.000 9 3 no 0.000 0 0
1 56 ARG QB 86 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 56 ARG QD 72 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.058 0 0
1 56 ARG QG 101 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 57 VAL QG 28 no 100.0 0.0 0.000 0.001 0.001 16 0 no 0.107 0 0
1 58 GLY QA 59 no 100.0 99.6 1.835 1.842 0.007 9 1 no 0.195 0 0
1 59 ASP QB 36 no 100.0 100.0 1.888 1.889 0.000 14 4 no 0.066 0 0
1 60 GLN QB 85 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 60 GLN QE 55 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.068 0 0
1 61 ILE QG 35 no 100.0 100.0 0.770 0.770 0.000 14 3 no 0.055 0 0
1 62 ILE QG 61 no 100.0 100.0 1.942 1.942 0.000 9 3 no 0.028 0 0
1 63 GLU QG 84 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.008 0 0
1 64 ILE QG 100 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 65 ASN QB 71 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.012 0 0
1 65 ASN QD 57 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.015 0 0
1 67 GLU QG 64 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.018 0 0
1 68 SER QB 83 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 70 ARG QB 99 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 71 ASP QB 98 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 72 MET QB 37 no 100.0 0.0 0.000 0.000 0.000 14 6 no 0.023 0 0
1 72 MET QG 82 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.062 0 0
1 74 HIS QB 24 no 100.0 100.0 4.390 4.391 0.000 17 5 no 0.021 0 0
1 76 ARG QB 17 no 100.0 100.0 1.827 1.827 0.000 18 4 no 0.000 0 0
1 76 ARG QD 18 no 100.0 100.0 1.560 1.560 0.000 18 5 no 0.027 0 0
1 76 ARG QG 47 no 100.0 0.0 0.000 0.000 0.000 12 6 no 0.003 0 0
1 78 ILE QG 49 no 100.0 100.0 0.940 0.940 0.000 11 0 no 0.061 0 0
1 79 GLU QG 65 no 0.0 0.0 0.000 0.007 0.007 8 2 no 0.199 0 0
1 80 LEU QB 32 no 100.0 100.0 2.535 2.535 0.000 15 4 no 0.000 0 0
1 80 LEU QD 1 no 100.0 100.0 29.228 29.229 0.001 45 15 no 0.065 0 0
1 81 ILE QG 29 no 100.0 100.0 7.233 7.235 0.002 16 2 no 0.097 0 0
1 82 LYS QG 53 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 84 GLY QA 75 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.015 0 0
1 85 GLY QA 50 no 100.0 99.5 1.761 1.771 0.009 11 3 no 0.120 0 0
1 86 ARG QB 14 no 100.0 99.5 2.123 2.133 0.010 19 4 no 0.120 0 0
1 86 ARG QG 63 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 87 ARG QB 31 no 100.0 100.0 3.165 3.165 0.000 15 1 no 0.014 0 0
1 87 ARG QD 81 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.004 0 0
1 87 ARG QG 48 no 100.0 100.0 1.044 1.044 0.000 11 0 no 0.014 0 0
1 88 VAL QG 2 no 100.0 100.0 35.700 35.706 0.006 44 10 no 0.195 0 0
1 90 LEU QB 66 no 100.0 100.0 0.736 0.736 0.000 8 3 no 0.010 0 0
1 90 LEU QD 4 no 100.0 100.0 26.286 26.287 0.001 40 11 no 0.054 0 0
1 91 LEU QB 40 no 100.0 100.0 2.671 2.671 0.000 13 5 no 0.021 0 0
1 91 LEU QD 10 no 100.0 0.0 0.000 0.000 0.000 22 10 no 0.043 0 0
1 92 LEU QD 6 no 100.0 100.0 20.749 20.755 0.006 33 9 no 0.086 0 0
1 93 LYS QD 80 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.021 0 0
1 93 LYS QG 97 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 94 ARG QD 79 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 94 ARG QG 78 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.009 0 0
1 95 GLY QA 96 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.035 0 0
stop_
save_