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 |
|
|
653801 |
6vla   |
30717 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6vla
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 26
_Stereo_assign_list.Swap_count 4
_Stereo_assign_list.Swap_percentage 15.4
_Stereo_assign_list.Deassign_count 6
_Stereo_assign_list.Deassign_percentage 23.1
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 5.433
_Stereo_assign_list.Total_e_high_states 32.582
_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 LEU QB 18 no 50.0 3.3 0.002 0.051 0.049 5 0 no 0.320 0 0
1 2 MET QB 14 no 40.0 62.4 0.073 0.118 0.044 7 4 no 0.485 0 0
1 2 MET QG 12 no 80.0 31.7 0.000 0.000 0.000 8 4 no 0.009 0 0
1 3 GLY QA 26 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 4 LEU QB 16 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 4 LEU QD 9 no 100.0 100.0 6.268 6.271 0.002 8 2 no 0.070 0 0
1 5 PHE QB 22 no 10.0 32.2 0.021 0.064 0.044 4 0 no 0.801 0 1
1 6 ASN QB 7 no 100.0 77.3 0.009 0.011 0.003 12 0 no 0.152 0 0
1 7 ARG QB 24 yes 90.0 66.7 0.128 0.191 0.064 3 0 no 0.656 0 1
1 7 ARG QD 20 no 100.0 100.0 3.797 3.798 0.000 5 1 no 0.027 0 0
1 7 ARG QG 19 no 10.0 34.8 0.026 0.074 0.049 5 1 no 0.610 0 2
1 9 ILE QG 5 no 100.0 100.0 0.039 0.039 0.000 13 0 no 0.000 0 0
1 10 ARG QB 25 no 50.0 24.6 0.290 1.181 0.891 2 2 yes 0.716 0 6
1 10 ARG QD 4 no 70.0 12.3 0.182 1.483 1.301 14 6 yes 1.668 4 19
1 10 ARG QG 11 no 50.0 74.9 0.129 0.172 0.043 8 4 no 0.553 0 2
1 11 LYS QB 23 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 12 VAL QG 8 yes 100.0 99.9 4.041 4.044 0.003 11 0 no 0.077 0 0
1 13 VAL QG 3 yes 100.0 99.9 3.568 3.570 0.003 15 1 no 0.084 0 0
1 14 LYS QB 13 yes 100.0 74.5 3.676 4.934 1.258 8 6 yes 0.787 0 8
1 14 LYS QD 15 no 80.0 41.7 0.576 1.380 0.804 6 2 yes 0.979 0 13
1 14 LYS QE 2 no 60.0 41.1 0.368 0.895 0.527 17 9 yes 1.130 6 6
1 14 LYS QG 1 no 100.0 89.6 2.910 3.249 0.339 17 9 yes 0.639 0 6
1 15 LEU QB 17 no 100.0 100.0 0.951 0.952 0.000 5 0 no 0.029 0 0
1 16 PHE QB 6 no 100.0 38.8 0.004 0.010 0.006 12 0 no 0.105 0 0
1 17 ASN QB 21 no 100.0 96.7 0.090 0.093 0.003 5 2 no 0.337 0 0
1 17 ASN QD 10 no 20.0 82.8 0.002 0.003 0.000 8 3 no 0.067 0 0
stop_
save_
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