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 |
|
|
548584 |
2lpm   |
16905 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lpm
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 43
_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 20
_Stereo_assign_list.Total_e_low_states 0.232
_Stereo_assign_list.Total_e_high_states 23.177
_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 6 GLU QB 35 no 100.0 99.8 1.860 1.863 0.003 2 0 no 0.210 0 0
1 8 ARG QB 30 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 10 ARG QB 11 no 90.0 99.6 0.302 0.304 0.001 9 0 no 0.100 0 0
1 12 LEU QD 24 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 13 VAL QG 34 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 23 LEU QB 19 no 90.0 99.9 1.184 1.184 0.001 5 0 no 0.055 0 0
1 23 LEU QD 17 no 55.0 100.0 0.069 0.069 0.000 6 0 no 0.000 0 0
1 25 GLU QG 33 no 100.0 99.9 1.417 1.419 0.002 2 0 no 0.118 0 0
1 26 ASP QB 29 no 100.0 99.9 2.529 2.531 0.001 3 0 no 0.064 0 0
1 28 LEU QB 2 no 100.0 99.7 1.649 1.655 0.005 15 1 no 0.189 0 0
1 28 LEU QD 41 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 29 CYS QB 32 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 31 LEU QB 15 no 100.0 100.0 0.538 0.538 0.000 7 0 no 0.000 0 0
1 31 LEU QD 43 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 33 HIS QB 1 no 5.0 13.3 0.000 0.002 0.002 18 1 no 0.130 0 0
1 40 SER QB 3 no 100.0 98.5 1.364 1.385 0.021 13 0 no 0.156 0 0
1 41 ARG QB 16 no 100.0 100.0 0.001 0.001 0.000 6 0 no 0.068 0 0
1 43 GLN QB 31 no 30.0 100.0 0.010 0.010 0.000 2 0 no 0.000 0 0
1 44 GLU QB 40 no 80.0 99.9 0.260 0.260 0.000 1 0 no 0.054 0 0
1 46 LEU QB 4 no 100.0 99.8 2.919 2.925 0.005 12 0 no 0.152 0 0
1 53 GLN QG 39 no 45.0 99.4 0.260 0.261 0.002 1 0 no 0.124 0 0
1 54 PHE QB 28 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 61 VAL QG 27 no 55.0 100.0 0.034 0.034 0.000 3 0 no 0.000 0 0
1 71 VAL QG 8 no 55.0 78.9 0.013 0.016 0.003 10 0 no 0.098 0 0
1 73 ASP QB 13 no 100.0 95.8 2.393 2.498 0.105 8 0 no 0.295 0 0
1 75 LEU QB 23 no 50.0 60.1 0.014 0.023 0.009 4 0 no 0.168 0 0
1 78 ARG QB 38 no 100.0 100.0 0.000 0.000 0.000 1 0 no 0.048 0 0
1 79 ASN QB 20 no 100.0 17.8 0.003 0.018 0.015 5 1 no 0.202 0 0
1 82 PHE QB 7 no 100.0 98.4 0.015 0.015 0.000 10 0 no 0.201 0 0
1 93 LEU QD 10 no 90.0 100.0 0.354 0.354 0.000 10 4 no 0.000 0 0
1 94 ASP QB 25 no 100.0 100.0 0.422 0.422 0.000 4 1 no 0.000 0 0
1 96 ARG QB 22 no 30.0 100.0 0.074 0.074 0.000 4 0 no 0.000 0 0
1 96 ARG QD 37 no 30.0 99.6 0.051 0.052 0.000 1 0 no 0.067 0 0
1 97 TYR QB 5 no 100.0 92.6 0.209 0.226 0.017 12 2 no 0.219 0 0
1 98 SER QB 12 no 95.0 99.9 1.763 1.765 0.002 9 2 no 0.110 0 0
1 99 ASN QB 21 no 100.0 98.5 2.249 2.285 0.035 5 2 no 0.297 0 0
1 103 LEU QB 42 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 103 LEU QD 14 no 25.0 99.8 0.002 0.002 0.000 8 1 no 0.009 0 0
1 115 VAL QG 9 no 100.0 0.0 0.000 0.000 0.000 10 1 no 0.000 0 0
1 116 LEU QB 36 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 117 VAL QG 6 no 10.0 85.5 0.002 0.002 0.000 11 0 no 0.057 0 0
1 121 LYS QB 18 no 100.0 100.0 0.983 0.983 0.000 5 0 no 0.048 0 0
1 123 VAL QG 26 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
stop_
save_
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