NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
654542 |
6lzp   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6lzp
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 76
_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 0.127
_Stereo_assign_list.Total_e_high_states 41.216
_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 VAL QG 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.001 0 0
1 7 ILE QG 75 no 100.0 0.0 0.000 0.014 0.014 2 0 no 0.507 0 1
1 10 ASN QD 74 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 13 GLN QE 47 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.090 0 0
1 17 LEU QB 46 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 17 LEU QD 48 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.065 0 0
1 18 VAL QG 73 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 19 PRO QB 53 no 100.0 99.2 0.311 0.313 0.002 3 0 no 0.118 0 0
1 21 ARG QB 29 no 100.0 99.9 1.355 1.356 0.001 5 2 no 0.068 0 0
1 21 ARG QG 11 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.036 0 0
1 22 LEU QB 28 no 100.0 100.0 1.870 1.870 0.000 5 0 no 0.011 0 0
1 22 LEU QD 16 no 100.0 0.0 0.000 0.002 0.002 8 4 no 0.152 0 0
1 23 ASP QB 45 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 24 MET QB 27 no 100.0 99.9 2.603 2.605 0.002 5 0 no 0.096 0 0
1 24 MET QG 72 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 25 GLU QB 26 no 100.0 100.0 4.870 4.871 0.000 5 0 no 0.047 0 0
1 26 ILE QG 23 no 100.0 100.0 0.653 0.653 0.000 6 0 no 0.000 0 0
1 27 ASP QB 25 no 100.0 100.0 0.356 0.356 0.000 5 0 no 0.028 0 0
1 28 GLY QA 52 no 100.0 100.0 0.572 0.572 0.000 3 0 no 0.014 0 0
1 29 GLN QB 7 no 100.0 99.9 0.473 0.473 0.000 10 2 no 0.038 0 0
1 29 GLN QE 4 no 0.0 0.0 0.000 0.001 0.001 16 10 no 0.044 0 0
1 30 LYS QG 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 31 LEU QB 44 no 100.0 100.0 0.923 0.923 0.000 4 0 no 0.033 0 0
1 32 ARG QB 51 no 100.0 100.0 0.554 0.554 0.000 3 0 no 0.000 0 0
1 33 ASP QB 22 no 100.0 0.0 0.000 0.011 0.011 6 0 no 0.180 0 0
1 35 PHE QB 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 37 TRP QB 43 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 38 ASN QB 9 no 100.0 99.8 1.271 1.274 0.003 9 0 no 0.168 0 0
1 38 ASN QD 2 no 100.0 98.9 2.201 2.225 0.025 25 6 no 0.228 0 0
1 39 MET QB 42 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.032 0 0
1 39 MET QG 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 40 ASN QB 15 no 100.0 98.4 0.367 0.372 0.006 8 4 no 0.249 0 0
1 40 ASN QD 3 no 95.0 99.7 1.832 1.838 0.006 17 2 no 0.231 0 0
1 43 LEU QB 41 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.009 0 0
1 43 LEU QD 40 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.043 0 0
1 44 MET QB 39 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.002 0 0
1 44 MET QG 38 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.014 0 0
1 46 PRO QB 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.006 0 0
1 47 GLU QG 37 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.072 0 0
1 48 MET QB 67 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.061 0 0
1 49 PHE QB 36 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.012 0 0
1 51 GLU QB 35 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.082 0 0
1 51 GLU QG 34 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.002 0 0
1 52 ILE QG 8 no 100.0 100.0 3.739 3.739 0.000 9 0 no 0.031 0 0
1 53 LEU QB 10 no 100.0 100.0 0.537 0.537 0.000 8 0 no 0.019 0 0
1 54 CYS QB 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 56 ASP QB 33 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 58 ASP QB 32 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 59 LEU QB 24 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 59 LEU QD 14 no 100.0 0.0 0.000 0.001 0.001 8 4 no 0.044 0 0
1 60 ASN QB 65 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 60 ASN QD 5 no 100.0 99.8 0.865 0.867 0.002 14 4 no 0.179 0 0
1 61 PRO QB 64 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.026 0 0
1 62 LEU QB 13 no 100.0 0.0 0.000 0.004 0.004 8 4 no 0.198 0 0
1 62 LEU QD 63 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 64 PHE QB 21 no 100.0 0.0 0.000 0.009 0.009 6 0 no 0.318 0 0
1 65 VAL QG 50 no 100.0 100.0 0.610 0.610 0.000 3 0 no 0.000 0 0
1 66 PRO QB 62 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 66 PRO QD 61 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 66 PRO QG 49 no 100.0 100.0 1.631 1.632 0.000 3 0 no 0.039 0 0
1 68 ILE QG 18 no 100.0 100.0 2.715 2.715 0.000 7 0 no 0.000 0 0
1 70 SER QB 31 no 100.0 100.0 0.541 0.541 0.000 4 0 no 0.006 0 0
1 72 ILE QG 17 no 100.0 100.0 2.662 2.662 0.000 7 0 no 0.000 0 0
1 73 ARG QD 60 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 74 GLN QE 20 no 100.0 0.0 0.000 0.004 0.004 6 0 no 0.162 0 0
1 75 GLN QB 12 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.061 0 0
1 75 GLN QE 1 no 100.0 99.9 6.457 6.461 0.004 40 12 no 0.087 0 0
1 75 GLN QG 19 no 100.0 0.0 0.000 0.007 0.007 6 0 no 0.106 0 0
1 76 ILE QG 6 no 100.0 100.0 1.122 1.122 0.000 10 0 no 0.021 0 0
1 77 GLU QG 30 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.157 0 0
1 79 TYR QB 59 no 0.0 0.0 0.000 0.013 0.013 2 0 no 0.258 0 0
1 80 PRO QD 58 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 82 ASP QB 57 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.093 0 0
1 84 ILE QG 56 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 85 LEU QB 55 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.120 0 0
1 85 LEU QD 54 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.043 0 0
stop_
save_
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