NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
|
|
377892 |
1ghk   |
cing | recoord | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1ghk
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 46
_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 25
_Stereo_assign_list.Total_e_low_states 0.071
_Stereo_assign_list.Total_e_high_states 14.325
_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 3 ASP QB 27 no 40.0 100.0 0.022 0.022 0.000 3 0 no 0.000 0 0
1 7 PRO QD 22 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.009 0 0
1 9 PHE QB 45 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 10 PRO QD 44 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 12 SER QB 43 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.010 0 0
1 15 ASP QB 10 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.009 0 0
1 18 VAL QG 2 no 100.0 100.0 0.601 0.601 0.000 12 0 no 0.000 0 0
1 21 TRP QB 5 no 100.0 99.2 3.719 3.749 0.030 7 0 no 0.173 0 0
1 22 HIS QB 26 no 100.0 100.0 0.188 0.188 0.000 3 0 no 0.000 0 0
1 25 PRO QD 21 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.035 0 0
1 26 GLY QA 42 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 27 GLU QG 41 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 31 ARG QB 40 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 32 ASP QB 39 no 100.0 100.0 0.095 0.095 0.000 2 0 no 0.000 0 0
1 33 GLU QB 20 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.002 0 0
1 34 LEU QB 19 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.015 0 0
1 36 VAL QG 1 no 100.0 100.0 1.668 1.668 0.000 14 0 no 0.000 0 0
1 37 ASP QB 9 no 100.0 100.0 2.042 2.042 0.000 6 0 no 0.011 0 0
1 41 ASP QB 18 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 42 LYS QB 38 no 100.0 100.0 0.302 0.302 0.000 2 0 no 0.000 0 0
1 43 VAL QG 46 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 44 VAL QG 37 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 45 MET QB 36 no 100.0 100.0 0.969 0.969 0.000 2 0 no 0.005 0 0
1 48 LEU QB 35 no 100.0 0.0 0.000 0.010 0.010 2 0 no 0.160 0 0
1 50 GLU QB 17 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.005 0 0
1 50 GLU QG 34 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 52 ASP QB 13 no 100.0 95.7 0.313 0.327 0.014 5 0 no 0.119 0 0
1 54 VAL QG 12 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 55 ILE QG 16 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.093 0 0
1 58 ILE QG 3 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.007 0 0
1 59 VAL QG 25 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 60 LYS QB 33 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.146 0 0
1 61 ASN QB 4 no 100.0 100.0 2.141 2.141 0.000 8 2 no 0.006 0 0
1 61 ASN QD 23 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 62 GLU QG 8 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.064 0 0
1 63 GLY QA 32 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 64 ASP QB 7 no 100.0 98.2 0.751 0.765 0.014 6 0 no 0.121 0 0
1 68 SER QB 15 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 70 GLU QB 24 no 40.0 100.0 0.001 0.001 0.000 3 0 no 0.000 0 0
1 71 LEU QB 31 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 72 LEU QB 6 no 100.0 100.0 1.124 1.124 0.000 6 0 no 0.004 0 0
1 72 LEU QD 30 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 73 GLY QA 14 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 74 LYS QG 29 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 75 LEU QB 28 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.011 0 0
1 77 GLU QB 11 no 100.0 100.0 0.316 0.316 0.000 5 0 no 0.000 0 0
stop_
save_
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