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 |
|
|
381131 |
1iry   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1iry
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 29
_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 30
_Stereo_assign_list.Total_e_low_states 0.069
_Stereo_assign_list.Total_e_high_states 32.333
_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 6 LEU QD 13 no 100.0 100.0 0.472 0.472 0.000 15 0 no 0.043 0 0
1 9 LEU QD 9 no 100.0 100.0 0.004 0.004 0.000 17 2 no 0.000 0 0
1 10 VAL QG 16 no 100.0 100.0 1.181 1.181 0.000 13 0 no 0.000 0 0
1 11 LEU QD 20 no 100.0 98.8 1.633 1.653 0.021 10 0 no 0.189 0 0
1 12 VAL QG 14 no 100.0 100.0 0.941 0.941 0.000 14 2 no 0.000 0 0
1 13 LEU QD 15 no 100.0 0.0 0.000 0.000 0.000 13 0 no 0.051 0 0
1 18 VAL QG 4 no 100.0 100.0 0.518 0.518 0.000 24 1 no 0.023 0 0
1 19 LEU QD 3 no 100.0 100.0 3.050 3.050 0.000 25 1 no 0.014 0 0
1 20 LEU QD 1 no 100.0 99.8 8.430 8.444 0.014 28 1 no 0.168 0 0
1 39 VAL QG 5 no 100.0 98.9 1.892 1.912 0.020 23 0 no 0.176 0 0
1 53 LEU QD 8 no 100.0 100.0 4.416 4.416 0.000 17 0 no 0.000 0 0
1 59 LEU QD 7 no 10.0 79.6 0.001 0.001 0.000 20 1 no 0.061 0 0
1 61 VAL QG 6 no 100.0 100.0 2.305 2.305 0.000 21 2 no 0.047 0 0
1 64 LEU QD 2 no 100.0 99.5 1.219 1.225 0.006 27 2 no 0.135 0 0
1 67 VAL QG 12 no 100.0 99.6 0.512 0.515 0.002 16 1 no 0.152 0 0
1 71 VAL QG 24 no 100.0 100.0 0.157 0.157 0.000 9 0 no 0.000 0 0
1 75 VAL QG 11 no 90.0 99.8 0.807 0.808 0.001 16 1 no 0.115 0 0
1 80 LEU QD 23 no 100.0 100.0 0.136 0.136 0.000 9 0 no 0.000 0 0
1 83 VAL QG 18 no 13.3 100.0 0.003 0.003 0.000 11 1 no 0.000 0 0
1 85 VAL QG 10 no 100.0 100.0 1.769 1.770 0.001 16 1 no 0.083 0 0
1 96 VAL QG 22 no 100.0 100.0 0.174 0.174 0.000 9 0 no 0.000 0 0
1 108 LEU QD 21 no 100.0 100.0 0.210 0.210 0.000 9 0 no 0.006 0 0
1 126 LEU QD 27 no 6.7 100.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 127 LEU QD 17 no 70.0 35.1 0.001 0.004 0.002 11 1 no 0.152 0 0
1 128 LEU QD 28 no 96.7 100.0 0.203 0.203 0.000 4 0 no 0.000 0 0
1 146 LEU QD 25 no 93.3 56.8 0.001 0.001 0.001 9 1 no 0.115 0 0
1 150 LEU QD 19 no 100.0 100.0 2.229 2.229 0.000 10 0 no 0.000 0 0
1 153 VAL QG 26 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 156 VAL QG 29 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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