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 |
|
|
440658 |
2k9e   |
15983 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2k9e
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 1
_Stereo_assign_list.Deassign_percentage 3.3
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 0.860
_Stereo_assign_list.Total_e_high_states 5.477
_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 2 ARG QB 30 no 95.0 99.9 0.772 0.772 0.001 1 0 no 0.067 0 0
1 2 ARG QG 29 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 6 ASP QB 7 no 85.0 99.4 0.130 0.131 0.001 10 0 no 0.087 0 0
1 9 PRO QB 28 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 9 PRO QD 20 no 100.0 100.0 0.000 0.000 0.000 4 0 no 0.041 0 0
1 9 PRO QG 17 no 30.0 98.2 0.031 0.032 0.001 6 0 no 0.104 0 0
1 10 LYS QB 27 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 12 ARG QB 11 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 12 ARG QD 16 no 100.0 0.0 0.000 0.008 0.008 6 0 no 0.190 0 0
1 13 CYS QB 26 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 16 PHE QB 15 no 95.0 100.0 0.277 0.277 0.000 6 0 no 0.000 0 0
1 17 GLN QB 5 no 60.0 98.8 0.011 0.011 0.000 11 4 no 0.033 0 0
1 17 GLN QG 14 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.140 0 0
1 18 CYS QB 22 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 19 LYS QB 18 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.061 0 0
1 20 HIS QB 8 no 75.0 100.0 0.239 0.239 0.000 9 0 no 0.006 0 0
1 21 SER QB 10 no 10.0 100.0 0.003 0.003 0.000 8 4 no 0.000 0 0
1 23 LYS QB 13 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 24 TYR QB 1 no 100.0 100.0 0.928 0.928 0.000 16 8 no 0.033 0 0
1 25 ARG QB 24 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 25 ARG QD 23 no 85.0 72.9 0.004 0.005 0.001 2 1 no 0.181 0 0
1 25 ARG QG 6 no 60.0 99.6 0.085 0.085 0.000 11 5 no 0.060 0 0
1 26 LEU QD 12 no 85.0 98.7 1.584 1.605 0.021 6 0 no 0.632 0 1
1 27 SER QB 9 no 100.0 0.0 0.000 0.009 0.009 8 0 no 0.189 0 0
1 28 PHE QB 3 no 100.0 0.0 0.000 0.001 0.001 12 0 no 0.087 0 0
1 29 CYS QB 4 no 15.0 57.6 0.001 0.002 0.001 12 1 no 0.097 0 0
1 30 ARG QB 21 no 95.0 32.9 0.000 0.001 0.001 3 1 no 0.137 0 0
1 30 ARG QD 25 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 33 CYS QB 2 no 95.0 99.5 0.179 0.180 0.001 14 4 no 0.091 0 0
1 36 CYS QB 19 no 35.0 31.4 0.372 1.183 0.811 4 0 yes 2.655 3 4
stop_
save_
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