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 |
|
|
591586 |
2n3s   |
25656 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2n3s
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 30
_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 0.009
_Stereo_assign_list.Total_e_high_states 38.030
_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 7 ILE QG 14 no 100.0 100.0 0.540 0.540 0.000 3 0 no 0.000 0 0
1 8 GLN QB 29 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 8 GLN QG 12 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 9 MET QB 28 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 9 MET QG 27 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 10 GLN QB 7 no 100.0 99.7 0.575 0.577 0.002 6 1 no 0.095 0 0
1 10 GLN QE 10 no 100.0 100.0 1.317 1.317 0.000 5 1 no 0.044 0 0
1 11 GLY QA 26 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 12 GLU QB 9 no 100.0 100.0 1.229 1.229 0.000 5 0 no 0.000 0 0
1 13 VAL QG 1 no 100.0 100.0 5.947 5.948 0.001 25 3 no 0.051 0 0
1 15 GLU QB 6 no 100.0 100.0 0.659 0.659 0.000 6 0 no 0.009 0 0
1 23 ARG QG 25 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 28 ASN QB 24 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 30 HIS QB 30 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.001 0 0
1 31 VAL QG 4 no 100.0 100.0 1.610 1.610 0.000 12 2 no 0.012 0 0
1 32 VAL QG 2 no 100.0 99.9 6.993 6.998 0.005 16 1 no 0.088 0 0
1 37 SER QB 23 no 0.0 0.0 0.000 0.001 0.001 2 0 no 0.041 0 0
1 41 ARG QB 22 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 42 MET QB 21 no 100.0 100.0 3.297 3.297 0.000 2 0 no 0.020 0 0
1 45 ILE QG 20 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 47 ILE QG 19 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 51 ASP QB 11 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 53 VAL QG 5 no 100.0 100.0 0.527 0.527 0.000 12 3 no 0.029 0 0
1 55 VAL QG 3 no 100.0 100.0 5.097 5.097 0.000 12 1 no 0.008 0 0
1 56 GLU QG 18 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 64 ARG QB 17 no 100.0 100.0 1.887 1.887 0.000 2 0 no 0.000 0 0
1 64 ARG QG 13 no 100.0 100.0 1.296 1.296 0.000 3 0 no 0.025 0 0
1 66 ARG QB 16 no 100.0 100.0 1.008 1.008 0.000 2 0 no 0.000 0 0
1 66 ARG QG 8 no 100.0 100.0 2.858 2.858 0.000 6 2 no 0.005 0 0
1 68 VAL QG 15 no 100.0 100.0 3.182 3.182 0.000 3 2 no 0.000 0 0
stop_
save_
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