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 |
|
|
377853 |
1ge9   |
cing | recoord | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1ge9
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 32
_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 15
_Stereo_assign_list.Total_e_low_states 0.029
_Stereo_assign_list.Total_e_high_states 18.245
_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 5 LEU QD 25 no 100.0 100.0 0.021 0.021 0.000 7 0 no 0.000 0 0
1 20 VAL QG 24 no 80.0 100.0 0.428 0.428 0.000 7 0 no 0.000 0 0
1 30 LEU QD 16 no 100.0 99.9 3.209 3.212 0.003 10 0 no 0.142 0 0
1 39 LEU QD 2 no 100.0 99.7 0.663 0.665 0.002 17 4 no 0.098 0 0
1 40 VAL QG 14 no 53.3 97.3 0.311 0.319 0.009 11 1 no 0.157 0 0
1 45 VAL QG 1 no 100.0 100.0 1.143 1.143 0.000 18 2 no 0.000 0 0
1 52 VAL QG 26 no 60.0 100.0 0.037 0.037 0.000 7 1 no 0.000 0 0
1 57 LEU QD 9 no 100.0 99.7 0.437 0.438 0.001 13 3 no 0.132 0 0
1 62 VAL QG 4 no 60.0 97.5 0.069 0.070 0.002 15 0 no 0.155 0 0
1 69 VAL QG 11 no 100.0 100.0 0.507 0.507 0.000 12 0 no 0.000 0 0
1 72 VAL QG 6 no 100.0 99.6 0.705 0.708 0.003 14 1 no 0.098 0 0
1 78 VAL QG 8 no 100.0 100.0 0.915 0.916 0.000 13 1 no 0.060 0 0
1 89 LEU QD 5 no 100.0 99.8 0.927 0.929 0.002 15 6 no 0.071 0 0
1 91 LEU QD 19 no 100.0 99.5 0.375 0.377 0.002 9 3 no 0.071 0 0
1 95 VAL QG 23 no 100.0 100.0 1.241 1.241 0.000 7 0 no 0.000 0 0
1 99 VAL QG 22 no 13.3 100.0 0.008 0.008 0.000 7 0 no 0.000 0 0
1 102 VAL QG 7 no 100.0 100.0 0.154 0.154 0.000 14 4 no 0.020 0 0
1 104 LEU QD 3 no 100.0 100.0 0.196 0.196 0.000 16 6 no 0.006 0 0
1 107 LEU QD 18 no 100.0 100.0 0.123 0.123 0.000 9 2 no 0.000 0 0
1 115 LEU QD 30 no 100.0 100.0 1.186 1.186 0.000 6 1 no 0.000 0 0
1 116 VAL QG 13 no 26.7 77.5 0.009 0.012 0.003 11 0 no 0.154 0 0
1 118 LEU QD 29 no 100.0 100.0 2.591 2.591 0.000 6 1 no 0.000 0 0
1 119 LEU QD 28 no 100.0 100.0 1.585 1.585 0.000 6 0 no 0.000 0 0
1 128 VAL QG 21 no 26.7 99.6 0.134 0.135 0.001 7 0 no 0.092 0 0
1 130 VAL QG 10 no 66.7 100.0 0.039 0.039 0.000 12 0 no 0.000 0 0
1 133 VAL QG 12 no 100.0 100.0 0.140 0.140 0.000 11 0 no 0.000 0 0
1 144 LEU QD 27 no 100.0 100.0 0.450 0.450 0.000 6 0 no 0.000 0 0
1 156 LEU QD 17 no 6.7 100.0 0.001 0.001 0.000 9 0 no 0.000 0 0
1 159 LEU QD 31 no 40.0 92.2 0.024 0.026 0.002 4 0 no 0.134 0 0
1 162 LEU QD 15 no 100.0 99.7 0.344 0.345 0.001 10 0 no 0.116 0 0
1 173 LEU QD 20 no 86.7 100.0 0.153 0.153 0.000 7 0 no 0.000 0 0
1 184 VAL QG 32 no 53.3 100.0 0.091 0.091 0.000 3 0 no 0.000 0 0
stop_
save_
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