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 |
|
|
578401 |
2m6v   |
19158 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2m6v
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 27
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 1
_Stereo_assign_list.Deassign_percentage 3.7
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 1.894
_Stereo_assign_list.Total_e_high_states 19.942
_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 DG Q2' 8 no 100.0 98.0 0.020 0.020 0.000 11 2 no 0.152 0 0
1 1 DG Q2 1 no 100.0 100.0 2.752 2.753 0.001 25 5 no 0.030 0 0
1 2 DG Q2' 23 no 10.0 61.3 0.005 0.008 0.003 4 0 no 0.070 0 0
1 3 DG Q2' 20 no 100.0 81.3 0.143 0.177 0.033 6 0 no 0.199 0 0
1 4 DT Q2' 15 no 100.0 92.6 2.743 2.962 0.219 9 0 no 0.513 0 1
1 5 DT Q2' 19 no 100.0 100.0 0.897 0.897 0.000 7 1 no 0.018 0 0
1 6 DG Q2' 14 no 100.0 97.2 0.253 0.260 0.007 9 0 no 0.075 0 0
1 6 DG Q2 3 no 100.0 100.0 2.620 2.620 0.000 17 1 no 0.030 0 0
1 7 DG Q2' 10 no 100.0 61.5 0.038 0.061 0.024 10 0 no 0.159 0 0
1 7 DG Q2 24 no 100.0 100.0 0.916 0.916 0.000 3 0 no 0.000 0 0
1 8 DG Q2' 9 no 100.0 7.6 0.123 1.615 1.492 10 0 yes 1.056 4 20
1 8 DG Q2 17 no 100.0 100.0 0.269 0.269 0.000 8 2 no 0.009 0 0
1 9 DT Q2' 6 no 90.0 79.3 0.137 0.173 0.036 12 2 no 0.339 0 0
1 10 DT Q2' 21 no 100.0 100.0 0.377 0.377 0.000 5 0 no 0.021 0 0
1 11 DT Q2' 7 no 90.0 98.6 0.248 0.251 0.004 11 2 no 0.075 0 0
1 12 DT Q2' 18 no 100.0 97.2 0.158 0.163 0.005 7 0 no 0.067 0 0
1 12 DT Q5' 27 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 13 DG Q2' 5 no 100.0 97.5 0.270 0.277 0.007 13 2 no 0.074 0 0
1 13 DG Q2 26 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 14 DG Q2' 16 no 100.0 92.7 0.074 0.080 0.006 8 1 no 0.089 0 0
1 14 DG Q2 25 no 100.0 100.0 0.916 0.916 0.000 2 0 no 0.000 0 0
1 15 DG Q2' 13 no 100.0 85.7 0.171 0.199 0.028 9 0 no 0.249 0 0
1 16 DT Q2' 12 no 100.0 99.7 0.215 0.216 0.001 10 1 no 0.049 0 0
1 17 DG Q2' 4 no 100.0 73.2 0.080 0.109 0.029 15 2 no 0.164 0 0
1 17 DG Q2 2 no 100.0 100.0 1.152 1.152 0.000 20 5 no 0.009 0 0
1 18 DG Q2' 11 no 100.0 100.0 3.468 3.469 0.000 10 1 no 0.022 0 0
1 19 DG Q2' 22 no 100.0 100.0 0.003 0.003 0.000 4 0 no 0.073 0 0
stop_
save_
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