NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
|
|
376773 |
1fr0   |
4857 | cing | recoord | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1fr0
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 24
_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 0.067
_Stereo_assign_list.Total_e_high_states 8.885
_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 11 LEU QD 6 no 100.0 100.0 1.811 1.811 0.000 19 2 no 0.000 0 0
1 12 LEU QD 3 no 66.7 92.9 0.117 0.126 0.009 25 5 no 0.176 0 0
1 17 LEU QD 1 no 100.0 98.4 1.309 1.329 0.021 30 4 no 0.231 0 0
1 21 LEU QD 15 no 0.0 0.0 0.000 0.001 0.001 14 0 no 0.119 0 0
1 23 LEU QD 21 no 13.3 4.5 0.000 0.001 0.001 10 0 no 0.091 0 0
1 24 VAL QG 16 no 50.0 99.9 0.035 0.035 0.000 14 3 no 0.025 0 0
1 28 LEU QD 8 no 23.3 99.7 0.009 0.010 0.000 18 4 no 0.025 0 0
1 33 LEU QD 5 no 26.7 98.0 0.013 0.013 0.000 21 4 no 0.088 0 0
1 35 VAL QG 24 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.005 0 0
1 44 VAL QG 14 no 53.3 99.9 0.103 0.103 0.000 15 2 no 0.028 0 0
1 46 VAL QG 20 no 3.3 100.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 47 LEU QD 23 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 51 LEU QD 22 no 6.7 100.0 0.002 0.002 0.000 8 1 no 0.000 0 0
1 60 VAL QG 7 no 86.7 100.0 0.061 0.061 0.000 18 0 no 0.005 0 0
1 73 VAL QG 2 no 100.0 100.0 0.674 0.674 0.000 26 6 no 0.000 0 0
1 75 LEU QD 4 no 96.7 96.2 0.397 0.413 0.016 24 9 no 0.196 0 0
1 78 LEU QD 17 no 63.3 100.0 0.236 0.236 0.000 12 1 no 0.025 0 0
1 81 LEU QD 12 no 20.0 50.7 0.000 0.001 0.000 16 0 no 0.088 0 0
1 90 LEU QD 13 no 100.0 99.9 2.405 2.407 0.002 15 0 no 0.087 0 0
1 97 VAL QG 10 no 100.0 100.0 1.193 1.193 0.000 17 1 no 0.000 0 0
1 112 VAL QG 19 no 3.3 0.8 0.000 0.011 0.011 11 4 no 0.196 0 0
1 114 VAL QG 18 no 86.7 98.7 0.404 0.409 0.005 11 4 no 0.176 0 0
1 115 LEU QD 9 no 96.7 94.7 0.019 0.021 0.001 18 8 no 0.231 0 0
1 119 VAL QG 11 no 33.3 100.0 0.029 0.029 0.000 16 0 no 0.000 0 0
stop_
save_
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