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 |
|
|
615052 |
5uzf   |
30254 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_5uzf
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 24
_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 10
_Stereo_assign_list.Total_e_low_states 1.157
_Stereo_assign_list.Total_e_high_states 48.929
_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' 10 no 100.0 97.3 2.261 2.323 0.062 7 0 no 0.225 0 0
1 2 DG Q2' 16 no 100.0 95.3 2.177 2.284 0.107 6 0 no 0.292 0 0
1 3 DA Q2' 9 no 100.0 97.1 3.407 3.509 0.102 7 0 no 0.282 0 0
1 4 DT Q2' 6 no 100.0 98.2 3.005 3.060 0.055 8 0 no 0.230 0 0
1 5 DT Q2' 15 no 100.0 93.7 1.110 1.185 0.075 6 0 no 0.252 0 0
1 6 DT Q2' 24 no 60.0 4.3 0.002 0.044 0.042 2 0 no 0.247 0 0
1 7 DT Q2' 20 no 100.0 69.0 0.064 0.093 0.029 4 0 no 0.196 0 0
1 8 DT Q2' 8 no 100.0 97.4 2.721 2.793 0.072 7 0 no 0.239 0 0
1 9 DT Q2' 14 no 100.0 99.7 1.565 1.569 0.004 6 0 no 0.138 0 0
1 10 DG Q2' 21 no 100.0 97.4 1.866 1.916 0.050 3 0 no 0.284 0 0
1 11 DG Q2' 5 no 100.0 97.0 2.212 2.281 0.069 8 0 no 0.233 0 0
1 12 DC Q2' 23 no 100.0 94.8 0.339 0.358 0.019 2 0 no 0.148 0 0
2 1 DG Q2' 4 no 100.0 100.0 1.075 1.075 0.001 8 0 no 0.037 0 0
2 2 DC Q2' 1 no 100.0 99.8 2.657 2.662 0.005 9 0 no 0.123 0 0
2 3 DC Q2' 13 no 100.0 97.1 3.112 3.204 0.091 6 0 no 0.275 0 0
2 4 DA Q2' 12 no 100.0 98.4 2.257 2.293 0.036 6 0 no 0.219 0 0
2 5 DA Q2' 18 no 100.0 99.4 2.901 2.918 0.016 5 0 no 0.159 0 0
2 6 DA Q2' 19 no 100.0 98.7 3.264 3.306 0.042 4 0 no 0.222 0 0
2 7 DA Q2' 11 no 100.0 99.0 2.014 2.033 0.020 6 0 no 0.155 0 0
2 8 DA Q2' 17 no 100.0 98.3 2.216 2.255 0.039 5 0 no 0.257 0 0
2 9 DA Q2' 3 no 100.0 93.8 2.450 2.611 0.161 8 0 no 0.281 0 0
2 10 DT Q2' 7 no 100.0 98.3 1.723 1.752 0.029 7 0 no 0.262 0 0
2 11 DC Q2' 2 no 100.0 99.1 3.374 3.404 0.030 8 0 no 0.150 0 0
2 12 DG Q2' 22 no 100.0 100.0 0.002 0.002 0.000 2 0 no 0.059 0 0
stop_
save_
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