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 |
|
|
392375 |
1pv0   |
5847 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1pv0
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 46
_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 25
_Stereo_assign_list.Total_e_low_states 0.072
_Stereo_assign_list.Total_e_high_states 8.736
_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 MET QB 31 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 1 MET QG 30 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 4 LEU QB 46 no 0.0 0.0 0.000 0.000 0.000 2 0 no 0.046 0 0
1 5 SER QB 45 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 6 ASP QB 10 no 100.0 100.0 1.379 1.379 0.000 10 3 no 0.000 0 0
1 7 GLU QB 20 no 0.0 0.0 0.000 0.000 0.000 6 4 no 0.027 0 0
1 8 LEU QB 44 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 8 LEU QD 7 no 100.0 0.0 0.000 0.000 0.000 14 8 no 0.000 0 0
1 9 LEU QD 1 no 100.0 99.9 3.922 3.926 0.004 28 12 no 0.081 0 0
1 10 ILE QG 17 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.019 0 0
1 11 GLU QB 9 no 100.0 0.0 0.000 0.007 0.007 12 8 no 0.116 0 0
1 13 TYR QB 8 no 100.0 92.4 0.024 0.026 0.002 12 0 no 0.061 0 0
1 14 PHE QB 16 no 100.0 95.6 0.295 0.309 0.014 6 0 no 0.109 0 0
1 15 LYS QB 13 no 100.0 0.0 0.000 0.001 0.001 8 4 no 0.051 0 0
1 15 LYS QG 29 no 100.0 0.0 0.000 0.001 0.001 4 4 no 0.116 0 0
1 18 GLU QB 43 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.022 0 0
1 19 MET QB 26 no 100.0 0.0 0.000 0.015 0.015 4 0 no 0.127 0 0
1 20 ASN QB 42 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.060 0 0
1 21 LEU QD 2 no 100.0 0.0 0.000 0.004 0.004 18 4 no 0.103 0 0
1 22 ASN QB 32 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 23 ARG QB 41 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.013 0 0
1 23 ARG QG 40 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 24 ASP QB 25 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.022 0 0
1 25 PHE QB 22 no 100.0 100.0 0.000 0.000 0.000 5 0 no 0.004 0 0
1 26 ILE QG 24 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 27 GLU QB 23 no 0.0 0.0 0.000 0.001 0.001 4 0 no 0.036 0 0
1 27 GLU QG 39 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 28 LEU QB 38 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 28 LEU QD 3 no 100.0 0.0 0.000 0.000 0.000 18 8 no 0.000 0 0
1 29 ILE QG 37 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 30 GLU QB 15 no 100.0 100.0 0.014 0.014 0.000 7 0 no 0.003 0 0
1 30 GLU QG 14 no 96.0 100.0 0.027 0.027 0.000 7 0 no 0.000 0 0
1 31 ASN QB 21 no 100.0 99.8 0.830 0.831 0.001 5 0 no 0.047 0 0
1 32 GLU QG 28 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 33 ILE QG 12 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 34 LYS QB 36 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.012 0 0
1 34 LYS QG 18 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.043 0 0
1 35 ARG QD 35 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 36 ARG QB 11 no 100.0 98.2 0.109 0.111 0.002 10 6 no 0.065 0 0
1 36 ARG QD 19 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.001 0 0
1 36 ARG QG 34 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 38 LEU QD 6 no 28.0 100.0 0.004 0.004 0.000 14 5 no 0.000 0 0
1 39 GLY QA 5 no 100.0 99.5 1.977 1.988 0.010 15 8 no 0.170 0 0
1 40 HIS QB 33 no 100.0 0.0 0.000 0.005 0.005 2 0 no 0.144 0 0
1 42 ILE QG 27 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 44 VAL QG 4 no 88.0 97.9 0.083 0.085 0.002 15 2 no 0.077 0 0
stop_
save_
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