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 |
|
|
637082 |
6d2h   |
30451 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6d2h
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 17
_Stereo_assign_list.Swap_count 1
_Stereo_assign_list.Swap_percentage 5.9
_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 0.193
_Stereo_assign_list.Total_e_high_states 13.112
_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 SER QB 13 no 70.0 32.0 0.062 0.194 0.132 6 0 no 0.622 0 2
1 2 ARG QB 1 no 100.0 94.9 0.041 0.044 0.002 19 10 no 0.071 0 0
1 2 ARG QD 6 no 100.0 100.0 5.100 5.101 0.001 11 8 no 0.042 0 0
1 2 ARG QG 5 yes 100.0 100.0 0.170 0.170 0.000 11 8 no 0.000 0 0
1 2 ARG QH1 10 no 100.0 99.9 1.327 1.329 0.002 9 6 no 0.071 0 0
1 3 PHE QB 8 no 100.0 100.0 0.002 0.002 0.000 10 2 no 0.081 0 0
1 3 PHE QE 17 no 30.0 98.3 0.009 0.009 0.000 1 0 no 0.039 0 0
1 4 GLU QB 7 no 100.0 78.5 0.076 0.097 0.021 10 0 no 0.160 0 0
1 5 LEU QB 4 no 100.0 42.7 0.019 0.045 0.026 11 3 no 0.135 0 0
1 5 LEU QD 11 no 100.0 100.0 0.382 0.382 0.000 8 3 no 0.000 0 0
1 6 ILE QG 16 no 40.0 100.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 7 VAL QG 9 no 70.0 100.0 0.516 0.516 0.000 9 0 no 0.035 0 0
1 8 HIS QB 2 no 100.0 99.5 0.050 0.050 0.000 15 0 no 0.042 0 0
1 9 GLN QB 3 no 100.0 100.0 1.640 1.640 0.000 11 0 no 0.000 0 0
1 10 ARG QB 14 no 100.0 100.0 0.373 0.373 0.000 6 1 no 0.000 0 0
1 10 ARG QD 15 no 100.0 99.7 0.648 0.649 0.002 5 2 no 0.108 0 0
1 10 ARG QG 12 no 90.0 99.7 2.503 2.509 0.007 7 3 no 0.098 0 0
stop_
save_
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