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 |
|
|
410236 |
1zzf   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1zzf
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 43
_Stereo_assign_list.Swap_count 8
_Stereo_assign_list.Swap_percentage 18.6
_Stereo_assign_list.Deassign_count 0
_Stereo_assign_list.Deassign_percentage 0.0
_Stereo_assign_list.Model_count 1
_Stereo_assign_list.Total_e_low_states 0.014
_Stereo_assign_list.Total_e_high_states 224.697
_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 3 PRO QG 41 no 100.0 100.0 0.176 0.176 0.000 1 0 no 0.000 0 0
1 5 VAL QG 8 no 100.0 100.0 1.804 1.804 0.000 5 1 no 0.000 0 0
1 9 GLY QA 40 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 14 LEU QB 39 no 100.0 100.0 0.146 0.146 0.000 1 0 no 0.000 0 0
1 14 LEU QD 2 no 100.0 100.0 5.737 5.737 0.000 10 0 no 0.000 0 0
1 21 PHE QD 29 no 100.0 100.0 7.055 7.055 0.000 2 1 no 0.000 0 0
1 28 TYR QD 18 yes 100.0 100.0 13.452 13.452 0.000 3 0 no 0.000 0 0
1 28 TYR QE 17 yes 100.0 100.0 14.672 14.672 0.000 3 0 no 0.000 0 0
1 31 VAL QG 30 no 100.0 100.0 0.725 0.725 0.000 2 2 no 0.000 0 0
1 49 VAL QG 38 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 51 LEU QD 21 no 100.0 0.0 0.000 0.000 0.000 3 2 no 0.000 0 0
1 53 TYR QD 4 no 100.0 100.0 42.882 42.888 0.006 9 0 no 0.079 0 0
1 53 TYR QE 16 no 100.0 100.0 14.940 14.940 0.000 3 0 no 0.007 0 0
1 61 GLN QE 37 no 100.0 99.9 0.523 0.523 0.001 1 0 no 0.023 0 0
1 62 PHE QD 10 yes 100.0 100.0 2.155 2.155 0.000 4 0 no 0.000 0 0
1 62 PHE QE 20 yes 100.0 100.0 0.780 0.780 0.000 3 2 no 0.000 0 0
1 63 LEU QD 27 no 100.0 100.0 0.012 0.012 0.000 2 0 no 0.108 0 0
1 66 VAL QG 6 no 100.0 100.0 0.436 0.436 0.000 6 3 no 0.000 0 0
1 75 SER QB 43 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 77 GLY QA 15 no 100.0 100.0 0.001 0.001 0.000 3 0 no 0.000 0 0
1 78 PHE QD 26 no 100.0 100.0 2.675 2.675 0.000 2 0 no 0.000 0 0
1 78 PHE QE 25 no 100.0 100.0 4.505 4.505 0.000 2 0 no 0.000 0 0
2 3 PRO QG 36 no 100.0 100.0 0.177 0.177 0.000 1 0 no 0.000 0 0
2 5 VAL QG 7 no 100.0 100.0 1.803 1.803 0.000 5 1 no 0.000 0 0
2 9 GLY QA 35 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 14 LEU QB 34 no 100.0 100.0 0.147 0.147 0.000 1 0 no 0.000 0 0
2 14 LEU QD 1 no 100.0 100.0 5.736 5.736 0.000 10 0 no 0.000 0 0
2 21 PHE QD 28 no 100.0 100.0 7.044 7.044 0.000 2 1 no 0.000 0 0
2 28 TYR QD 14 yes 100.0 100.0 13.446 13.446 0.000 3 0 no 0.000 0 0
2 28 TYR QE 13 yes 100.0 100.0 14.671 14.671 0.000 3 0 no 0.000 0 0
2 49 VAL QG 33 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 51 LEU QD 32 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 53 TYR QD 3 no 100.0 100.0 42.872 42.879 0.006 9 0 no 0.080 0 0
2 53 TYR QE 12 no 100.0 100.0 14.941 14.941 0.000 3 0 no 0.009 0 0
2 61 GLN QE 31 no 100.0 99.9 0.520 0.520 0.001 1 0 no 0.023 0 0
2 62 PHE QD 9 yes 100.0 100.0 2.153 2.153 0.000 4 0 no 0.000 0 0
2 62 PHE QE 19 yes 100.0 100.0 0.780 0.780 0.000 3 2 no 0.000 0 0
2 63 LEU QD 24 no 100.0 100.0 0.012 0.012 0.000 2 0 no 0.108 0 0
2 66 VAL QG 5 no 100.0 100.0 0.436 0.436 0.000 6 3 no 0.000 0 0
2 75 SER QB 42 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
2 77 GLY QA 11 no 100.0 100.0 0.001 0.001 0.000 3 0 no 0.000 0 0
2 78 PHE QD 23 no 100.0 100.0 2.724 2.724 0.000 2 0 no 0.000 0 0
2 78 PHE QE 22 no 100.0 100.0 4.545 4.545 0.000 2 0 no 0.000 0 0
stop_
save_
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