NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
445536 |
2kka   |
16356 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2kka
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 40
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 1
_Stereo_assign_list.Deassign_percentage 2.5
_Stereo_assign_list.Model_count 8
_Stereo_assign_list.Total_e_low_states 1.083
_Stereo_assign_list.Total_e_high_states 10.670
_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 DA Q2' 23 no 100.0 97.0 0.029 0.030 0.001 4 0 no 0.066 0 0
1 1 DA Q5' 33 no 75.0 99.8 0.211 0.212 0.000 2 0 no 0.039 0 0
1 2 DG Q2' 13 no 100.0 99.9 0.144 0.144 0.000 7 0 no 0.025 0 0
1 2 DG Q2 20 no 100.0 94.0 2.060 2.191 0.131 5 0 no 0.611 0 1
1 3 DG Q2' 8 no 100.0 100.0 0.168 0.168 0.000 8 0 no 0.006 0 0
1 3 DG Q5' 40 no 100.0 100.0 0.001 0.001 0.000 1 0 no 0.078 0 0
1 4 DG Q2' 5 no 87.5 63.4 0.173 0.273 0.100 10 0 no 0.498 0 0
1 4 DG Q2 32 no 75.0 99.2 0.533 0.537 0.004 2 0 no 0.137 0 0
1 4 DG Q5' 31 no 37.5 62.9 0.008 0.013 0.005 2 0 no 0.149 0 0
1 5 DT Q2' 26 no 100.0 100.0 0.165 0.165 0.000 3 0 no 0.000 0 0
1 5 DT Q5' 30 no 25.0 95.7 0.094 0.098 0.004 2 0 no 0.134 0 0
1 6 DT Q2' 19 no 100.0 100.0 0.216 0.216 0.000 5 0 no 0.000 0 0
1 6 DT Q5' 22 no 50.0 98.7 0.089 0.091 0.001 4 0 no 0.046 0 0
1 7 DA Q2' 12 no 100.0 98.6 0.434 0.440 0.006 7 0 no 0.155 0 0
1 7 DA Q5' 39 no 100.0 100.0 0.003 0.003 0.000 1 0 no 0.115 0 0
1 8 DG Q2' 11 no 100.0 99.6 0.098 0.099 0.000 7 0 no 0.040 0 0
1 9 DG Q2' 7 no 100.0 100.0 0.980 0.980 0.000 8 0 no 0.030 0 0
1 9 DG Q2 29 no 12.5 95.9 0.005 0.005 0.000 2 0 no 0.041 0 0
1 9 DG Q5' 38 no 37.5 100.0 0.078 0.078 0.000 1 0 no 0.000 0 0
1 11 DT Q2' 1 no 100.0 95.1 0.367 0.387 0.019 16 0 no 0.308 0 0
1 11 DT Q5' 25 no 37.5 97.1 0.009 0.009 0.000 3 0 no 0.035 0 0
1 12 DT Q2' 4 no 100.0 100.0 0.021 0.021 0.000 10 0 no 0.002 0 0
1 12 DT Q5' 17 no 100.0 100.0 0.001 0.001 0.000 6 0 no 0.064 0 0
1 13 DA Q2' 16 no 87.5 100.0 0.233 0.233 0.000 6 0 no 0.011 0 0
1 15 DG Q2' 10 no 100.0 91.6 0.032 0.035 0.003 7 0 no 0.067 0 0
1 16 DG Q5' 37 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 17 DT Q2' 2 no 100.0 61.7 0.193 0.313 0.120 12 0 no 0.715 0 2
1 17 DT Q5' 24 no 62.5 99.9 0.122 0.122 0.000 3 0 no 0.023 0 0
1 18 DT Q2' 6 no 100.0 98.0 0.261 0.266 0.005 9 0 no 0.076 0 0
1 18 DT Q5' 36 no 100.0 100.0 0.002 0.002 0.000 1 0 no 0.133 0 0
1 19 DA Q2' 9 no 100.0 99.5 0.471 0.473 0.002 8 2 no 0.068 0 0
1 19 DA Q5' 35 no 100.0 100.0 0.003 0.003 0.000 1 0 no 0.082 0 0
1 20 DG Q2' 18 no 100.0 92.5 0.021 0.023 0.002 5 0 no 0.044 0 0
1 20 DG Q2 14 no 100.0 100.0 1.275 1.275 0.000 7 2 no 0.014 0 0
1 21 DG Q2 34 no 100.0 100.0 0.000 0.000 0.000 1 0 no 0.010 0 0
1 21 DG Q5' 28 no 25.0 99.8 0.116 0.117 0.000 2 0 no 0.034 0 0
1 22 DG Q2' 3 no 100.0 32.2 0.322 0.999 0.677 10 0 yes 0.876 0 8
1 22 DG Q5' 27 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 23 DT Q2' 15 no 100.0 100.0 0.647 0.647 0.000 6 0 no 0.000 0 0
1 23 DT Q5' 21 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
stop_
save_
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