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 |
|
|
638779 |
6k4v   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6k4v
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 39
_Stereo_assign_list.Swap_count 4
_Stereo_assign_list.Swap_percentage 10.3
_Stereo_assign_list.Deassign_count 4
_Stereo_assign_list.Deassign_percentage 10.3
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 3.325
_Stereo_assign_list.Total_e_high_states 11.300
_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 ARG QB 38 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 3 GLN QB 18 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 4 GLY QA 21 yes 80.0 52.2 0.266 0.510 0.244 4 0 yes 1.547 1 1
1 5 ARG QB 17 no 20.0 0.5 0.000 0.011 0.011 5 0 no 0.261 0 0
1 5 ARG QD 28 no 50.0 9.3 0.094 1.010 0.916 2 2 no 0.645 0 1
1 6 TRP QB 6 no 80.0 28.6 0.412 1.442 1.030 8 2 yes 1.667 4 6
1 7 LYS QB 16 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 8 VAL QG 37 no 100.0 100.0 0.000 0.000 0.000 1 0 no 0.026 0 0
1 9 ARG QB 20 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 11 SER QB 36 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 12 PHE QB 14 no 100.0 100.0 0.007 0.007 0.000 6 3 no 0.219 0 0
1 13 PHE QB 10 no 90.0 78.7 0.006 0.007 0.002 7 3 no 0.219 0 0
1 14 LYS QB 13 no 40.0 21.3 0.003 0.012 0.009 6 0 no 0.307 0 0
1 15 GLY QA 35 no 60.0 90.2 0.017 0.019 0.002 1 0 no 0.137 0 0
1 17 GLY QA 34 no 80.0 83.1 0.028 0.034 0.006 1 0 no 0.179 0 0
1 18 GLY QA 33 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 20 GLY QA 32 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 21 PHE QB 31 no 100.0 100.0 0.029 0.029 0.000 1 0 no 0.301 0 0
1 23 TRP QB 5 no 60.0 38.3 0.020 0.052 0.032 8 0 no 0.384 0 0
1 24 ASN QB 25 no 50.0 63.9 0.720 1.128 0.408 3 1 yes 1.492 4 8
1 24 ASN QD 27 no 40.0 100.0 0.132 0.132 0.000 2 1 no 0.000 0 0
1 26 CYS QB 9 no 100.0 99.9 1.126 1.128 0.001 7 1 no 0.107 0 0
1 27 VAL QG 7 no 40.0 56.7 0.024 0.043 0.019 7 0 no 0.374 0 0
1 28 TYR QB 3 no 100.0 99.6 0.419 0.421 0.002 9 0 no 0.078 0 0
1 29 ARG QB 12 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 29 ARG QG 24 no 10.0 100.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 30 ASN QB 8 no 100.0 0.0 0.000 0.000 0.000 7 1 no 0.000 0 0
1 30 ASN QD 39 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 31 GLY QA 15 yes 100.0 100.0 0.261 0.261 0.000 5 0 no 0.000 0 0
1 33 ARG QB 1 no 100.0 100.0 0.000 0.000 0.000 11 2 no 0.061 0 0
1 33 ARG QG 2 no 100.0 0.0 0.000 0.000 0.000 10 3 no 0.000 0 0
1 34 VAL QG 11 no 90.0 76.6 0.011 0.015 0.003 6 0 no 0.185 0 0
1 35 CYS QB 4 yes 100.0 89.2 3.517 3.942 0.425 9 2 yes 1.462 1 5
1 36 HIS QB 19 no 90.0 73.7 0.244 0.332 0.087 4 0 no 0.929 0 1
1 37 ARG QB 23 yes 90.0 91.3 0.634 0.694 0.060 3 0 no 0.776 0 1
1 37 ARG QG 30 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 38 ARG QB 22 no 20.0 1.0 0.001 0.069 0.068 3 0 no 0.617 0 2
1 38 ARG QG 26 no 20.0 100.0 0.001 0.001 0.000 2 0 no 0.000 0 0
1 40 ASN QB 29 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
stop_
save_
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