NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
532023 |
2lox   |
18229 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lox
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 27
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 1
_Stereo_assign_list.Deassign_percentage 3.7
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 0.563
_Stereo_assign_list.Total_e_high_states 37.085
_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 VAL QG 9 no 100.0 100.0 3.891 3.891 0.000 13 0 no 0.000 0 0
1 19 ASN QD 21 no 30.0 100.0 0.438 0.438 0.000 4 1 no 0.001 0 0
1 22 VAL QG 6 no 100.0 100.0 2.592 2.592 0.000 15 1 no 0.010 0 0
1 27 LEU QD 2 no 75.0 82.5 0.005 0.007 0.001 20 3 no 0.118 0 0
1 37 VAL QG 27 no 100.0 100.0 3.300 3.300 0.000 1 0 no 0.000 0 0
1 40 VAL QG 1 no 100.0 99.7 0.868 0.870 0.002 21 6 no 0.085 0 0
1 41 VAL QG 3 no 100.0 100.0 1.865 1.865 0.000 19 0 no 0.000 0 0
1 42 LEU QD 4 no 100.0 99.4 1.417 1.425 0.008 18 7 no 0.156 0 0
1 48 LEU QD 11 no 100.0 100.0 2.983 2.983 0.000 10 0 no 0.017 0 0
1 49 GLN QE 25 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 60 LEU QD 5 no 100.0 99.3 4.518 4.550 0.032 17 0 no 0.190 0 0
1 62 LEU QD 7 no 100.0 99.6 1.711 1.717 0.007 15 8 no 0.118 0 0
1 66 VAL QG 8 no 100.0 100.0 0.288 0.288 0.000 13 0 no 0.000 0 0
1 75 ASN QD 24 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 78 ASN QD 18 no 15.0 100.0 0.032 0.032 0.000 5 0 no 0.002 0 0
1 80 VAL QG 17 no 100.0 100.0 6.532 6.532 0.000 5 0 no 0.000 0 0
1 81 VAL QG 26 no 40.0 100.0 0.537 0.537 0.000 1 0 no 0.000 0 0
1 85 GLN QE 23 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 92 ASN QD 20 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 93 ASN QD 15 no 90.0 100.0 0.395 0.395 0.000 7 0 no 0.000 0 0
1 96 VAL QG 10 no 100.0 99.8 2.820 2.825 0.005 11 0 no 0.093 0 0
1 99 ASN QD 14 no 100.0 100.0 0.790 0.790 0.000 8 0 no 0.004 0 0
1 104 LEU QD 12 no 100.0 99.5 1.540 1.549 0.008 9 6 no 0.156 0 0
1 105 GLN QE 22 no 10.0 100.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 106 GLN QE 19 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.010 0 0
2 26 LEU QD 13 no 100.0 0.0 0.000 0.500 0.500 8 0 yes 0.860 0 17
2 30 LEU QD 16 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.092 0 0
stop_
save_
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