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 |
|
|
607843 |
2n3h   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2n3h
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 23
_Stereo_assign_list.Swap_count 5
_Stereo_assign_list.Swap_percentage 21.7
_Stereo_assign_list.Deassign_count 8
_Stereo_assign_list.Deassign_percentage 34.8
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 25.087
_Stereo_assign_list.Total_e_high_states 599.901
_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 1 VAL QG 22 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 3 TYR QD 15 yes 100.0 100.0 12.112 12.112 0.000 6 0 no 0.019 0 0
1 3 TYR QE 23 no 100.0 100.0 0.000 0.000 0.000 2 0 no 0.019 0 0
1 6 LEU QD 12 no 100.0 100.0 0.009 0.009 0.000 10 0 no 0.215 0 0
1 7 LEU QD 1 no 100.0 83.1 13.495 16.240 2.745 38 6 yes 2.827 6 6
1 17 LEU QD 21 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.044 0 0
1 18 LEU QD 20 no 100.0 100.0 1.567 1.567 0.000 4 0 no 0.000 0 0
1 20 PHE QD 19 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 20 PHE QE 18 no 100.0 100.0 11.643 11.643 0.000 4 0 no 0.010 0 0
1 21 TYR QD 16 yes 80.0 73.9 3.987 5.396 1.409 5 1 yes 1.433 16 16
1 21 TYR QE 8 yes 80.0 68.2 3.839 5.629 1.790 14 4 yes 2.309 8 8
1 34 PHE QD 5 yes 100.0 100.0 114.924 114.938 0.014 24 0 no 0.102 0 0
1 34 PHE QE 4 yes 100.0 100.0 136.471 136.491 0.020 24 0 no 0.109 0 0
1 38 VAL QG 2 no 100.0 95.8 20.399 21.298 0.900 37 11 yes 1.978 4 4
1 40 PHE QD 17 no 95.0 94.5 5.384 5.701 0.316 4 0 yes 1.776 2 2
1 40 PHE QE 11 no 95.0 95.6 33.132 34.659 1.528 12 4 yes 2.178 10 12
1 44 VAL QG 9 no 100.0 99.9 0.813 0.813 0.000 12 0 no 0.033 0 0
1 45 PHE QD 6 no 100.0 100.0 86.837 86.840 0.003 20 6 no 0.048 0 0
1 45 PHE QE 7 no 100.0 100.0 54.599 54.605 0.006 14 0 no 0.111 0 0
1 55 LEU QD 3 no 100.0 99.8 11.792 11.816 0.024 28 0 no 0.128 0 0
1 63 VAL QG 10 no 100.0 0.0 0.000 0.002 0.002 12 4 no 0.108 0 0
1 65 PHE QD 13 no 85.0 80.6 31.159 38.663 7.504 10 2 yes 3.634 22 25
1 65 PHE QE 14 no 85.0 78.7 32.652 41.478 8.826 8 0 yes 3.450 24 24
stop_
save_
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