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 |
|
|
446910 |
2koc   |
5705 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2koc
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 23
_Stereo_assign_list.Swap_count 5
_Stereo_assign_list.Swap_percentage 21.7
_Stereo_assign_list.Deassign_count 1
_Stereo_assign_list.Deassign_percentage 4.3
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 0.544
_Stereo_assign_list.Total_e_high_states 24.520
_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 G Q2 23 no 100.0 100.0 0.960 0.960 0.000 1 0 no 0.000 0 0
1 1 G Q5' 22 no 25.0 96.2 0.002 0.002 0.000 1 0 no 0.039 0 0
1 2 G Q2 21 no 100.0 100.0 0.949 0.949 0.000 1 0 no 0.000 0 0
1 2 G Q5' 20 no 100.0 83.1 1.600 1.926 0.325 1 0 yes 1.299 3 3
1 3 C Q4 4 yes 100.0 99.3 3.326 3.348 0.022 10 3 no 0.192 0 0
1 4 A Q5' 17 no 100.0 98.6 0.064 0.065 0.001 2 1 no 0.067 0 0
1 4 A Q6 7 yes 100.0 100.0 1.290 1.290 0.000 8 5 no 0.010 0 0
1 5 C Q4 2 yes 100.0 100.0 4.020 4.020 0.000 12 4 no 0.000 0 0
1 5 C Q5' 16 no 100.0 85.4 0.139 0.163 0.024 2 0 no 0.185 0 0
1 6 U Q5' 12 no 100.0 100.0 0.777 0.777 0.000 3 0 no 0.000 0 0
1 7 U Q5' 11 no 100.0 100.0 0.764 0.764 0.000 4 1 no 0.000 0 0
1 8 C Q4 1 no 100.0 48.5 0.052 0.106 0.055 13 4 no 0.324 0 0
1 8 C Q5' 3 no 100.0 99.4 0.291 0.293 0.002 10 3 no 0.072 0 0
1 9 G Q5' 8 no 100.0 100.0 1.465 1.465 0.000 6 1 no 0.010 0 0
1 10 G Q2 5 no 100.0 100.0 1.147 1.147 0.000 9 1 no 0.037 0 0
1 10 G Q5' 15 no 100.0 91.1 1.143 1.254 0.111 2 0 no 0.352 0 0
1 11 U Q5' 19 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 12 G Q2 10 no 100.0 100.0 1.030 1.030 0.000 4 0 no 0.000 0 0
1 12 G Q5' 18 no 100.0 98.2 0.190 0.194 0.004 1 0 no 0.104 0 0
1 13 C Q4 9 yes 100.0 100.0 2.294 2.294 0.000 5 0 no 0.000 0 0
1 13 C Q5' 14 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 14 C Q4 6 yes 100.0 100.0 2.210 2.210 0.000 8 0 no 0.033 0 0
1 14 C Q5' 13 no 90.0 100.0 0.262 0.262 0.000 2 0 no 0.000 0 0
stop_
save_
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