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 |
|
|
575820 |
2me9   |
19521 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2me9
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 23
_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 20
_Stereo_assign_list.Total_e_low_states 0.473
_Stereo_assign_list.Total_e_high_states 0.626
_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 11 LEU QD 20 no 100.0 0.0 0.000 0.002 0.002 6 4 no 0.109 0 0
1 12 VAL QG 9 no 100.0 0.0 0.000 0.041 0.041 10 8 no 0.245 0 0
1 13 VAL QG 22 no 60.0 60.9 0.033 0.055 0.022 4 0 no 0.368 0 0
1 16 LEU QD 1 no 10.0 0.0 0.000 0.129 0.129 24 8 no 0.377 0 0
1 20 LEU QD 5 no 95.0 0.0 0.000 0.052 0.052 12 4 no 0.341 0 0
1 33 VAL QG 18 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 83 VAL QG 23 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 93 LEU QD 19 no 100.0 0.0 0.000 0.002 0.002 6 4 no 0.109 0 0
1 111 LEU QD 4 no 100.0 0.0 0.000 0.011 0.011 14 4 no 0.163 0 0
1 115 LEU QD 7 no 90.0 0.0 0.000 0.061 0.061 12 8 no 0.368 0 0
1 129 VAL QG 14 no 100.0 0.0 0.000 0.012 0.012 8 4 no 0.220 0 0
1 133 LEU QD 13 no 0.0 0.0 0.000 0.007 0.007 8 4 no 0.163 0 0
1 138 VAL QG 12 no 70.0 88.4 0.120 0.136 0.016 8 4 no 0.268 0 0
1 144 VAL QG 21 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 153 LEU QD 2 no 100.0 0.0 0.000 0.045 0.045 16 4 no 0.364 0 0
1 158 VAL QG 8 no 100.0 0.0 0.000 0.012 0.012 10 4 no 0.374 0 0
1 164 VAL QG 17 no 100.0 0.0 0.000 0.004 0.004 6 0 no 0.227 0 0
1 165 LEU QD 16 no 100.0 0.0 0.000 0.008 0.008 6 0 no 0.163 0 0
1 166 VAL QG 11 no 0.0 0.0 0.000 0.012 0.012 8 4 no 0.374 0 0
1 177 LEU QD 6 no 0.0 0.0 0.000 0.027 0.027 12 8 no 0.245 0 0
1 181 LEU QD 3 no 5.0 0.0 0.000 0.011 0.011 16 8 no 0.235 0 0
1 195 VAL QG 15 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.181 0 0
1 197 LEU QD 10 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
stop_
save_
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