Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
384466 | 1kkv RC | 5252 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1kkv
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 56
_Stereo_assign_list.Swap_count 36
_Stereo_assign_list.Swap_percentage 64.3
_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 13.967
_Stereo_assign_list.Total_e_high_states 260.707
_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 1 DC Q2' 16 yes 100.0 100.0 7.487 7.487 0.000 7 0 no 0.019 0 0
1 1 DC Q4 56 yes 100.0 100.0 1.974 1.974 0.000 1 0 no 0.000 0 0
1 2 DC Q2' 10 yes 100.0 100.0 4.862 4.863 0.001 8 0 no 0.033 0 0
1 2 DC Q4 55 yes 100.0 100.0 2.413 2.413 0.000 1 0 no 0.000 0 0
1 2 DC Q5' 32 no 100.0 99.7 2.814 2.821 0.007 2 0 no 0.087 0 0
1 3 DA Q2' 2 yes 100.0 92.8 8.821 9.510 0.689 15 3 no 0.275 0 0
1 3 DA Q5' 20 no 100.0 97.7 4.601 4.710 0.109 5 0 no 0.308 0 0
1 3 DA Q6 54 no 100.0 100.0 2.283 2.283 0.000 1 0 no 0.019 0 0
1 4 DC Q2' 6 yes 100.0 96.4 5.780 5.997 0.217 12 3 no 0.275 0 0
1 4 DC Q4 53 yes 100.0 100.0 1.637 1.637 0.000 1 0 no 0.000 0 0
1 4 DC Q5' 22 no 100.0 99.1 4.568 4.609 0.041 5 2 no 0.164 0 0
1 5 DG Q2' 12 yes 100.0 98.8 5.203 5.267 0.064 8 1 no 0.167 0 0
1 5 DG Q2 52 yes 100.0 100.0 2.075 2.075 0.000 1 0 no 0.000 0 0
1 5 DG Q5' 51 no 100.0 99.9 3.060 3.063 0.003 1 0 no 0.067 0 0
1 6 DC Q2' 8 yes 100.0 83.4 14.032 16.821 2.789 9 1 no 0.097 0 0
1 6 DC Q4 50 yes 100.0 100.0 1.997 1.997 0.000 1 0 no 0.000 0 0
1 6 DC Q5' 49 no 100.0 99.9 2.855 2.857 0.002 1 0 no 0.070 0 0
1 7 DG Q2' 14 yes 100.0 95.3 2.250 2.360 0.111 8 2 no 0.229 0 0
1 7 DG Q2 48 yes 100.0 100.0 1.877 1.877 0.000 1 0 no 0.000 0 0
1 7 DG Q5' 31 no 100.0 99.8 3.481 3.487 0.006 2 0 no 0.085 0 0
1 8 DT Q2' 4 yes 100.0 85.1 16.225 19.063 2.838 14 3 no 0.214 0 0
1 8 DT Q5' 24 no 100.0 98.8 2.827 2.863 0.036 4 0 no 0.181 0 0
1 9 DG Q2' 18 yes 100.0 100.0 7.024 7.024 0.000 7 1 no 0.013 0 0
1 9 DG Q2 47 yes 100.0 100.0 2.405 2.405 0.000 1 0 no 0.000 0 0
1 9 DG Q5' 30 no 100.0 99.7 2.956 2.965 0.009 2 0 no 0.105 0 0
1 10 DG Q2' 29 yes 100.0 100.0 2.828 2.828 0.000 2 0 no 0.000 0 0
1 10 DG Q2 46 yes 100.0 100.0 1.948 1.948 0.000 1 0 no 0.000 0 0
1 10 DG Q5' 45 no 100.0 100.0 2.720 2.720 0.001 1 0 no 0.031 0 0
2 1 DC Q2' 15 yes 100.0 100.0 7.485 7.485 0.000 7 0 no 0.017 0 0
2 1 DC Q4 44 yes 100.0 100.0 1.965 1.965 0.000 1 0 no 0.000 0 0
2 2 DC Q2' 9 yes 100.0 100.0 4.818 4.819 0.001 8 0 no 0.036 0 0
2 2 DC Q4 43 yes 100.0 100.0 2.455 2.455 0.000 1 0 no 0.000 0 0
2 2 DC Q5' 28 no 100.0 99.7 2.817 2.825 0.007 2 0 no 0.094 0 0
2 3 DA Q2' 1 yes 100.0 93.0 8.765 9.422 0.657 15 3 no 0.270 0 0
2 3 DA Q5' 19 no 100.0 97.8 4.654 4.760 0.106 5 0 no 0.311 0 0
2 3 DA Q6 42 no 100.0 100.0 2.339 2.339 0.000 1 0 no 0.019 0 0
2 4 DC Q2' 5 yes 100.0 96.5 5.726 5.936 0.210 12 3 no 0.275 0 0
2 4 DC Q4 41 yes 100.0 100.0 1.642 1.642 0.000 1 0 no 0.000 0 0
2 4 DC Q5' 21 no 100.0 99.3 4.985 5.021 0.036 5 2 no 0.165 0 0
2 5 DG Q2' 11 yes 100.0 98.7 5.168 5.234 0.066 8 1 no 0.176 0 0
2 5 DG Q2 40 yes 100.0 100.0 2.168 2.168 0.000 1 0 no 0.000 0 0
2 5 DG Q5' 39 no 100.0 99.9 3.057 3.060 0.003 1 0 no 0.066 0 0
2 6 DC Q2' 7 yes 100.0 83.5 14.008 16.781 2.773 9 1 no 0.104 0 0
2 6 DC Q4 38 yes 100.0 100.0 1.958 1.958 0.000 1 0 no 0.000 0 0
2 6 DC Q5' 37 no 100.0 99.9 2.746 2.748 0.002 1 0 no 0.071 0 0
2 7 DG Q2' 13 yes 100.0 95.3 2.250 2.360 0.110 8 2 no 0.272 0 0
2 7 DG Q2 36 yes 100.0 100.0 1.883 1.883 0.000 1 0 no 0.000 0 0
2 7 DG Q5' 27 no 100.0 99.8 3.465 3.471 0.005 2 0 no 0.094 0 0
2 8 DT Q2' 3 yes 100.0 84.4 16.402 19.424 3.022 14 3 no 0.185 0 0
2 8 DT Q5' 23 no 100.0 98.7 2.802 2.839 0.036 4 0 no 0.244 0 0
2 9 DG Q2' 17 yes 100.0 100.0 7.262 7.262 0.000 7 1 no 0.010 0 0
2 9 DG Q2 35 yes 100.0 100.0 2.383 2.383 0.000 1 0 no 0.000 0 0
2 9 DG Q5' 26 no 100.0 99.7 3.013 3.023 0.010 2 0 no 0.110 0 0
2 10 DG Q2' 25 yes 100.0 100.0 2.836 2.836 0.000 2 0 no 0.000 0 0
2 10 DG Q2 34 yes 100.0 100.0 1.958 1.958 0.000 1 0 no 0.000 0 0
2 10 DG Q5' 33 no 100.0 100.0 2.725 2.726 0.001 1 0 no 0.030 0 0
stop_
save_