NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | in_recoord | in_dress | stage | program | type | subtype | subsubtype |
|
|
469327 |
1af8   |
cing | recoord | dress | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1af8
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 37
_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 24
_Stereo_assign_list.Total_e_low_states 0.101
_Stereo_assign_list.Total_e_high_states 12.174
_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 4 LEU QD 36 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 5 LEU QD 5 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 9 ASP QB 4 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 10 LEU QD 13 no 54.2 97.5 0.004 0.004 0.000 7 1 no 0.042 0 0
1 11 ARG QB 12 no 41.7 97.8 0.053 0.054 0.001 7 0 no 0.083 0 0
1 12 ARG QB 27 no 20.8 99.3 0.010 0.010 0.000 4 0 no 0.025 0 0
1 14 LEU QB 11 no 100.0 99.4 0.044 0.044 0.000 7 0 no 0.048 0 0
1 14 LEU QD 7 no 100.0 100.0 0.898 0.898 0.000 9 1 no 0.042 0 0
1 15 VAL QG 18 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 17 CYS QB 17 no 100.0 100.0 0.075 0.075 0.000 6 0 no 0.000 0 0
1 20 GLU QB 35 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.117 0 0
1 26 LEU QD 23 no 70.8 99.8 0.483 0.484 0.001 5 2 no 0.136 0 0
1 29 ASP QB 34 no 79.2 100.0 0.180 0.180 0.000 2 0 no 0.016 0 0
1 30 PHE QB 14 no 100.0 97.7 0.361 0.370 0.008 7 2 no 0.206 0 0
1 31 LEU QD 1 no 100.0 99.7 4.092 4.105 0.013 22 3 no 0.481 0 0
1 32 ASP QB 26 no 100.0 100.0 0.245 0.245 0.000 4 0 no 0.000 0 0
1 34 ARG QB 28 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 35 PHE QB 10 no 100.0 100.0 0.120 0.120 0.000 8 0 no 0.000 0 0
1 37 ASP QB 25 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.020 0 0
1 40 TYR QB 9 no 91.7 93.0 0.052 0.055 0.004 8 0 no 0.299 0 0
1 41 ASP QB 33 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.117 0 0
1 42 SER QB 32 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.048 0 0
1 45 LEU QB 22 no 91.7 66.6 0.007 0.011 0.004 5 0 no 0.227 0 0
1 45 LEU QD 2 no 100.0 0.0 0.000 0.004 0.004 18 4 no 0.137 0 0
1 46 MET QB 31 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 52 LEU QD 30 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 56 TYR QB 16 no 100.0 100.0 0.098 0.098 0.000 6 0 no 0.000 0 0
1 58 VAL QG 15 no 12.5 100.0 0.108 0.108 0.000 6 0 no 0.000 0 0
1 62 ASP QB 21 no 100.0 99.2 0.070 0.070 0.001 5 0 no 0.062 0 0
1 64 VAL QG 20 no 100.0 98.6 3.835 3.891 0.056 5 0 no 0.250 0 0
1 68 VAL QG 3 no 100.0 99.5 0.690 0.694 0.004 17 4 no 0.137 0 0
1 72 ARG QB 24 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 74 LEU QD 37 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 75 LEU QB 8 no 100.0 100.0 0.359 0.359 0.000 8 0 no 0.000 0 0
1 75 LEU QD 6 no 87.5 100.0 0.029 0.029 0.000 9 1 no 0.000 0 0
1 79 ASN QB 19 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 79 ASN QD 29 no 75.0 100.0 0.260 0.260 0.000 2 0 no 0.009 0 0
stop_
save_
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