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 |
|
|
469455 |
1ag7   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1ag7
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 32
_Stereo_assign_list.Swap_count 5
_Stereo_assign_list.Swap_percentage 15.6
_Stereo_assign_list.Deassign_count 0
_Stereo_assign_list.Deassign_percentage 0.0
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 2.033
_Stereo_assign_list.Total_e_high_states 16.433
_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 CYS QB 7 yes 100.0 92.0 0.423 0.460 0.037 11 0 no 0.243 0 0
1 4 GLY QA 21 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 5 ARG QB 32 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.111 0 0
1 5 ARG QD 31 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 5 ARG QG 18 no 100.0 0.0 0.000 0.004 0.004 8 0 no 0.179 0 0
1 6 GLY QA 17 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 8 ARG QG 16 no 100.0 0.0 0.000 0.026 0.026 8 0 no 0.216 0 0
1 9 CYS QB 5 no 100.0 0.0 0.000 0.005 0.005 12 0 no 0.120 0 0
1 12 GLN QG 30 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 13 CYS QB 1 yes 100.0 98.3 1.571 1.598 0.027 24 8 no 0.204 0 0
1 14 CYS QB 11 yes 100.0 99.4 0.624 0.628 0.004 10 0 no 0.080 0 0
1 15 MET QB 20 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.051 0 0
1 16 GLY QA 27 no 100.0 0.0 0.000 0.061 0.061 4 0 no 0.261 0 0
1 17 LEU QB 4 yes 100.0 99.3 6.554 6.598 0.044 14 6 no 0.170 0 0
1 17 LEU QD 2 no 100.0 0.0 0.000 0.000 0.000 21 7 no 0.000 0 0
1 18 ARG QB 10 no 0.0 0.0 0.000 0.064 0.064 10 0 no 0.227 0 0
1 18 ARG QG 9 no 100.0 0.0 0.000 0.028 0.028 10 0 no 0.211 0 0
1 19 CYS QB 26 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 20 GLY QA 12 no 100.0 0.0 0.000 0.004 0.004 10 4 no 0.134 0 0
1 21 ARG QB 25 no 100.0 0.0 0.000 0.005 0.005 4 0 no 0.261 0 0
1 21 ARG QG 29 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 22 GLY QA 24 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.049 0 0
1 23 ASN QB 15 no 100.0 0.0 0.000 0.006 0.006 8 0 no 0.222 0 0
1 24 PRO QB 23 no 100.0 0.0 0.000 0.006 0.006 4 0 no 0.101 0 0
1 24 PRO QG 28 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 25 GLN QG 14 no 100.0 0.0 0.000 0.013 0.013 8 0 no 0.278 0 0
1 26 LYS QG 13 no 0.0 0.0 0.000 0.001 0.001 8 0 no 0.113 0 0
1 27 CYS QB 3 yes 100.0 78.2 5.228 6.688 1.460 19 7 no 0.384 0 0
1 28 ILE QG 6 no 100.0 0.0 0.000 0.136 0.136 12 4 no 0.402 0 0
1 29 GLY QA 8 no 100.0 0.0 0.000 0.089 0.089 10 0 no 0.269 0 0
1 31 HIS QB 22 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.073 0 0
1 33 ASP QB 19 no 100.0 0.0 0.000 0.010 0.010 6 0 no 0.275 0 0
stop_
save_
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