NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
401886 |
1wbr   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1wbr
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 21
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 1
_Stereo_assign_list.Deassign_percentage 4.8
_Stereo_assign_list.Model_count 32
_Stereo_assign_list.Total_e_low_states 1.037
_Stereo_assign_list.Total_e_high_states 11.774
_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 4 GLU QB 18 no 0.0 0.0 0.000 0.004 0.004 2 0 no 0.121 0 0
1 5 ARG QB 9 no 84.4 37.9 0.008 0.021 0.013 5 0 no 0.445 0 0
1 5 ARG QG 6 no 96.9 99.2 1.053 1.061 0.008 6 1 no 0.220 0 0
1 6 MET QB 21 no 93.8 80.5 0.011 0.013 0.003 1 0 no 0.304 0 0
1 6 MET QG 15 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 7 SER QB 8 no 100.0 65.3 0.011 0.018 0.006 5 0 no 0.170 0 0
1 8 GLN QB 5 no 100.0 0.0 0.000 0.025 0.025 7 0 no 0.298 0 0
1 8 GLN QG 14 no 15.6 100.0 0.008 0.008 0.000 3 0 no 0.000 0 0
1 9 ILE QG 1 no 100.0 92.8 0.518 0.558 0.040 13 1 no 0.212 0 0
1 10 LYS QB 17 no 96.9 97.1 0.461 0.474 0.014 2 0 no 0.425 0 0
1 11 ARG QB 3 no 43.8 29.1 0.150 0.515 0.365 8 3 yes 0.648 0 31
1 11 ARG QG 2 no 100.0 89.2 2.823 3.163 0.340 9 3 no 0.625 0 7
1 12 LEU QD 7 no 100.0 100.0 1.521 1.521 0.000 5 0 no 0.000 0 0
1 13 LEU QB 16 no 0.0 0.0 0.000 0.122 0.122 2 0 no 0.603 0 5
1 13 LEU QD 12 no 100.0 100.0 1.086 1.086 0.000 4 0 no 0.000 0 0
1 14 SER QB 4 no 100.0 97.7 0.903 0.924 0.021 7 0 no 0.203 0 0
1 15 GLU QB 13 no 53.1 97.6 0.333 0.341 0.008 3 0 no 0.314 0 0
1 15 GLU QG 20 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 16 LYS QB 11 no 62.5 76.8 0.147 0.191 0.044 4 0 no 0.426 0 0
1 17 LYS QB 10 no 100.0 98.5 1.509 1.532 0.023 4 0 no 0.388 0 0
1 17 LYS QG 19 no 87.5 100.0 0.194 0.194 0.000 1 0 no 0.000 0 0
stop_
save_
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