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 |
|
|
451434 |
2rot   |
11043 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2rot
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 45
_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 0.019
_Stereo_assign_list.Total_e_high_states 129.205
_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 3 GLU QB 36 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 8 LEU QB 45 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 8 LEU QD 35 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 9 VAL QG 4 no 100.0 100.0 17.778 17.778 0.000 19 1 no 0.039 0 0
1 10 LEU QB 44 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 12 LEU QB 24 no 100.0 100.0 0.955 0.955 0.000 8 0 no 0.000 0 0
1 13 TYR QB 27 no 100.0 100.0 0.255 0.255 0.000 8 1 no 0.019 0 0
1 14 ASP QB 22 no 100.0 100.0 1.530 1.530 0.000 9 0 no 0.032 0 0
1 15 TYR QB 32 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.012 0 0
1 16 GLN QE 43 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 19 SER QB 9 no 100.0 100.0 0.785 0.785 0.000 14 5 no 0.000 0 0
1 20 PRO QD 28 no 100.0 100.0 1.806 1.806 0.000 8 3 no 0.000 0 0
1 20 PRO QG 37 no 100.0 100.0 0.839 0.839 0.000 3 2 no 0.000 0 0
1 23 VAL QG 6 no 100.0 100.0 5.951 5.951 0.001 15 2 no 0.043 0 0
1 25 MET QB 15 no 100.0 100.0 1.756 1.756 0.000 12 0 no 0.016 0 0
1 25 MET QG 19 no 100.0 100.0 0.916 0.916 0.000 11 2 no 0.031 0 0
1 29 ASP QB 14 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.013 0 0
1 30 ILE QG 42 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 31 LEU QB 13 no 100.0 100.0 0.131 0.131 0.000 13 3 no 0.005 0 0
1 33 LEU QD 1 no 100.0 100.0 15.200 15.201 0.001 31 9 no 0.058 0 0
1 34 LEU QB 12 no 100.0 100.0 4.382 4.384 0.002 13 3 no 0.077 0 0
1 35 ASN QB 11 no 100.0 99.8 1.656 1.658 0.003 13 3 no 0.077 0 0
1 35 ASN QD 23 no 100.0 100.0 1.356 1.356 0.000 9 1 no 0.053 0 0
1 36 SER QB 20 no 100.0 100.0 1.497 1.497 0.000 11 4 no 0.022 0 0
1 38 ASN QB 16 no 100.0 100.0 1.314 1.314 0.000 12 2 no 0.028 0 0
1 38 ASN QD 10 no 100.0 100.0 0.337 0.337 0.000 13 2 no 0.030 0 0
1 40 ASP QB 21 no 100.0 100.0 1.177 1.177 0.000 9 0 no 0.023 0 0
1 41 TRP QB 26 no 100.0 100.0 5.074 5.074 0.000 8 1 no 0.023 0 0
1 42 TRP QB 7 no 100.0 100.0 2.460 2.460 0.000 15 8 no 0.022 0 0
1 44 VAL QG 3 no 100.0 100.0 20.724 20.731 0.007 25 8 no 0.112 0 0
1 45 GLU QB 17 no 100.0 99.9 0.294 0.295 0.000 11 0 no 0.051 0 0
1 47 LYS QG 31 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.019 0 0
1 51 ASN QB 41 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 52 GLY QA 40 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.004 0 0
1 53 LYS QG 39 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.020 0 0
1 55 TYR QB 34 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.035 0 0
1 58 GLN QB 30 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.019 0 0
1 58 GLN QE 33 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.020 0 0
1 58 GLN QG 29 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.157 0 0
1 60 PHE QB 18 no 100.0 100.0 5.353 5.353 0.000 11 1 no 0.023 0 0
1 61 VAL QG 2 no 100.0 100.0 28.588 28.588 0.000 26 10 no 0.021 0 0
1 62 PRO QB 25 no 100.0 99.8 1.310 1.312 0.002 8 1 no 0.097 0 0
1 62 PRO QD 5 no 100.0 100.0 1.194 1.194 0.000 18 5 no 0.038 0 0
1 65 TYR QB 8 no 100.0 100.0 4.569 4.569 0.000 14 3 no 0.002 0 0
1 68 LYS QB 38 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.007 0 0
stop_
save_
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