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 |
|
|
586740 |
2muy   |
25235 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2muy
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 39
_Stereo_assign_list.Swap_count 2
_Stereo_assign_list.Swap_percentage 5.1
_Stereo_assign_list.Deassign_count 0
_Stereo_assign_list.Deassign_percentage 0.0
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 4.668
_Stereo_assign_list.Total_e_high_states 104.323
_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 10 VAL QG 3 no 100.0 100.0 6.210 6.210 0.000 7 2 no 0.000 0 0
1 12 TYR QB 15 no 100.0 100.0 1.621 1.621 0.000 3 0 no 0.003 0 0
1 12 TYR QD 17 no 100.0 100.0 0.879 0.879 0.000 3 1 no 0.000 0 0
1 12 TYR QE 39 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 15 PHE QD 38 yes 100.0 100.0 1.715 1.715 0.000 1 1 no 0.000 0 0
1 15 PHE QE 18 yes 100.0 100.0 7.725 7.725 0.000 3 3 no 0.000 0 0
1 16 LEU QB 16 no 100.0 100.0 1.229 1.229 0.000 3 1 no 0.020 0 0
1 16 LEU QD 10 no 100.0 79.5 18.007 22.664 4.657 4 3 no 0.000 0 0
1 19 VAL QG 2 no 55.0 100.0 0.056 0.056 0.000 7 0 no 0.000 0 0
1 20 ASN QD 37 no 100.0 100.0 0.000 0.000 0.000 1 1 no 0.020 0 0
1 21 ASN QB 9 no 90.0 99.1 0.043 0.044 0.000 4 2 no 0.039 0 0
1 21 ASN QD 36 no 100.0 100.0 0.135 0.135 0.000 1 1 no 0.000 0 0
1 22 ASP QB 24 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 23 GLN QB 23 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.063 0 0
1 23 GLN QE 26 no 100.0 100.0 1.984 1.984 0.000 2 1 no 0.000 0 0
1 24 VAL QG 14 no 100.0 100.0 4.505 4.505 0.000 3 0 no 0.000 0 0
1 26 GLU QB 22 no 100.0 100.0 3.621 3.621 0.000 2 0 no 0.028 0 0
1 28 ARG QB 33 no 100.0 100.0 0.003 0.003 0.000 1 0 no 0.065 0 0
1 31 GLY QA 4 no 100.0 100.0 1.034 1.034 0.000 6 0 no 0.000 0 0
1 35 ASN QB 32 no 100.0 100.0 0.713 0.713 0.000 1 0 no 0.000 0 0
1 35 ASN QD 31 no 25.0 100.0 0.011 0.011 0.000 1 0 no 0.000 0 0
1 36 VAL QG 7 no 100.0 100.0 2.263 2.263 0.000 4 1 no 0.000 0 0
1 42 ASN QB 30 no 100.0 100.0 0.797 0.797 0.000 1 0 no 0.000 0 0
1 44 TYR QB 35 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 44 TYR QD 8 no 100.0 100.0 23.714 23.714 0.000 4 2 no 0.000 0 0
1 44 TYR QE 29 no 100.0 100.0 12.043 12.043 0.000 1 0 no 0.000 0 0
1 49 PRO QD 1 no 100.0 99.0 0.756 0.763 0.008 9 1 no 0.086 0 0
1 53 PRO QD 13 no 100.0 100.0 1.512 1.512 0.000 3 0 no 0.024 0 0
1 55 LEU QD 25 no 70.0 100.0 0.078 0.078 0.000 2 1 no 0.000 0 0
1 58 ASN QB 21 no 0.0 0.0 0.000 0.000 0.000 2 0 no 0.027 0 0
1 59 LEU QD 34 no 5.0 100.0 0.003 0.003 0.000 1 1 no 0.000 0 0
1 62 LYS QB 12 no 100.0 100.0 0.627 0.627 0.000 3 0 no 0.001 0 0
1 64 VAL QG 11 no 100.0 100.0 5.501 5.501 0.000 3 0 no 0.000 0 0
1 66 VAL QG 28 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 67 VAL QG 27 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 68 GLY QA 5 no 100.0 100.0 2.867 2.867 0.000 5 0 no 0.010 0 0
1 70 PRO QD 20 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.041 0 0
1 71 PRO QD 19 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 74 PRO QD 6 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.066 0 0
stop_
save_
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