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 |
|
|
392403 |
1pxe   |
5901 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1pxe
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 18
_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 21
_Stereo_assign_list.Total_e_low_states 0.272
_Stereo_assign_list.Total_e_high_states 50.285
_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 20 CYS QB 15 no 19.0 97.8 0.135 0.138 0.003 4 0 no 0.137 0 0
1 25 CYS QB 2 no 100.0 99.3 7.323 7.378 0.055 11 0 no 0.281 0 0
1 26 ASP QB 18 no 0.0 0.0 0.000 0.000 0.000 2 0 no 0.031 0 0
1 27 GLY QA 14 no 100.0 0.0 0.000 0.031 0.031 4 0 no 0.195 0 0
1 29 GLY QA 17 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 30 HIS QB 1 no 100.0 96.2 2.311 2.403 0.091 18 0 no 0.340 0 0
1 31 VAL QG 10 no 85.7 100.0 0.054 0.054 0.000 5 0 no 0.005 0 0
1 33 GLY QA 13 no 100.0 0.0 0.000 0.016 0.016 4 0 no 0.136 0 0
1 35 TYR QB 3 no 100.0 99.6 2.070 2.078 0.008 11 1 no 0.108 0 0
1 35 TYR QD 6 no 100.0 99.8 15.878 15.911 0.032 6 2 no 0.251 0 0
1 35 TYR QE 11 no 100.0 100.0 15.268 15.268 0.000 5 1 no 0.000 0 0
1 37 HIS QB 4 no 100.0 98.8 0.386 0.391 0.004 8 0 no 0.099 0 0
1 38 HIS QB 9 no 100.0 100.0 1.220 1.220 0.000 5 0 no 0.000 0 0
1 43 GLY QA 12 no 100.0 59.5 0.027 0.046 0.019 4 0 no 0.190 0 0
1 44 CYS QB 8 no 100.0 100.0 3.415 3.416 0.000 5 0 no 0.079 0 0
1 46 HIS QB 5 no 100.0 99.4 0.138 0.139 0.001 6 0 no 0.071 0 0
1 48 ASP QB 16 no 100.0 0.0 0.000 0.007 0.007 2 0 no 0.223 0 0
1 54 ILE QG 7 no 100.0 99.8 1.786 1.790 0.004 5 0 no 0.140 0 0
stop_
save_
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