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 |
|
|
653148 |
6lxg   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6lxg
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 42
_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 21
_Stereo_assign_list.Total_e_low_states 0.003
_Stereo_assign_list.Total_e_high_states 28.067
_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 12 LEU QD 38 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 13 VAL QG 28 no 100.0 100.0 5.368 5.368 0.000 9 0 no 0.020 0 0
1 17 VAL QG 8 no 100.0 100.0 1.487 1.487 0.000 18 8 no 0.000 0 0
1 20 LEU QD 34 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 25 LEU QD 33 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 26 LEU QD 12 no 81.0 100.0 1.352 1.352 0.000 17 4 no 0.019 0 0
1 29 VAL QG 6 no 100.0 0.0 0.000 0.000 0.000 22 8 no 0.005 0 0
1 33 LEU QD 26 no 42.9 100.0 0.022 0.022 0.000 10 0 no 0.003 0 0
1 38 VAL QG 32 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 41 LEU QD 25 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 45 VAL QG 20 no 4.8 96.0 0.000 0.000 0.000 13 4 no 0.005 0 0
1 52 VAL QG 40 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 67 LEU QD 37 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 70 LEU QD 19 no 100.0 0.0 0.000 0.000 0.000 14 0 no 0.003 0 0
1 71 LEU QD 24 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 74 VAL QG 4 no 100.0 100.0 0.212 0.212 0.000 23 10 no 0.012 0 0
1 77 VAL QG 17 no 100.0 100.0 1.112 1.112 0.000 15 2 no 0.000 0 0
1 80 VAL QG 10 no 100.0 100.0 1.369 1.369 0.000 17 0 no 0.006 0 0
1 83 VAL QG 2 no 100.0 100.0 1.072 1.072 0.000 28 4 no 0.026 0 0
1 84 TYR QB 42 no 100.0 100.0 0.818 0.818 0.000 2 0 no 0.010 0 0
1 86 VAL QG 14 no 100.0 99.9 1.509 1.510 0.001 16 0 no 0.074 0 0
2 12 LEU QD 36 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
2 13 VAL QG 27 no 100.0 100.0 5.330 5.330 0.000 9 0 no 0.023 0 0
2 17 VAL QG 7 no 100.0 100.0 1.967 1.967 0.000 18 8 no 0.000 0 0
2 20 LEU QD 31 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
2 25 LEU QD 30 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
2 26 LEU QD 11 no 19.0 100.0 0.092 0.092 0.000 17 4 no 0.007 0 0
2 29 VAL QG 5 no 100.0 0.4 0.000 0.000 0.000 22 8 no 0.021 0 0
2 33 LEU QD 23 no 19.0 100.0 0.024 0.024 0.000 10 0 no 0.006 0 0
2 38 VAL QG 29 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
2 41 LEU QD 22 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
2 45 VAL QG 15 no 28.6 99.0 0.002 0.002 0.000 16 4 no 0.007 0 0
2 52 VAL QG 39 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 67 LEU QD 35 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
2 70 LEU QD 18 no 100.0 0.0 0.000 0.000 0.000 14 0 no 0.004 0 0
2 71 LEU QD 21 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
2 74 VAL QG 3 no 100.0 100.0 0.197 0.197 0.000 23 10 no 0.007 0 0
2 77 VAL QG 16 no 100.0 100.0 1.218 1.218 0.000 15 2 no 0.000 0 0
2 80 VAL QG 9 no 90.5 100.0 1.275 1.275 0.000 17 0 no 0.028 0 0
2 83 VAL QG 1 no 100.0 100.0 1.110 1.111 0.000 28 4 no 0.033 0 0
2 84 TYR QB 41 no 100.0 100.0 0.800 0.800 0.000 2 0 no 0.009 0 0
2 86 VAL QG 13 no 100.0 100.0 1.729 1.730 0.001 16 0 no 0.071 0 0
stop_
save_
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