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 |
|
|
520803 |
2lgk   |
17812 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lgk
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 80
_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 0.151
_Stereo_assign_list.Total_e_high_states 1.260
_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 5 CYS QB 80 no 5.0 99.6 0.003 0.003 0.000 2 0 no 0.012 0 0
1 6 LYS QB 29 no 100.0 99.6 0.484 0.485 0.002 6 0 no 0.131 0 0
1 6 LYS QG 36 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 9 LYS QB 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 9 LYS QG 50 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 10 ASP QB 49 no 100.0 0.0 0.000 0.009 0.009 4 0 no 0.110 0 0
1 11 ASP QB 33 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.011 0 0
1 12 VAL QG 19 no 100.0 0.0 0.000 0.034 0.034 8 4 no 0.236 0 0
1 13 ASN QB 7 no 100.0 0.0 0.000 0.007 0.007 10 4 no 0.193 0 0
1 13 ASN QD 3 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.043 0 0
1 14 ARG QB 28 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.072 0 0
1 14 ARG QG 37 no 100.0 100.0 0.000 0.000 0.000 5 2 no 0.011 0 0
1 15 LEU QB 6 no 100.0 0.0 0.000 0.003 0.003 10 4 no 0.124 0 0
1 15 LEU QD 2 no 100.0 0.0 0.000 0.000 0.000 13 4 no 0.042 0 0
1 16 CYS QB 48 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 17 ARG QB 78 no 95.0 100.0 0.013 0.013 0.000 2 0 no 0.000 0 0
1 18 VAL QG 5 no 100.0 99.9 0.078 0.078 0.000 10 0 no 0.032 0 0
1 19 CYS QB 47 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 21 CYS QB 46 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.062 0 0
1 22 HIS QB 13 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.016 0 0
1 23 LEU QB 45 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.039 0 0
1 23 LEU QD 52 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 24 CYS QB 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 26 GLY QA 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 27 ARG QG 44 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 28 GLN QB 18 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 28 GLN QE 17 no 100.0 0.0 0.000 0.002 0.002 8 4 no 0.059 0 0
1 28 GLN QG 75 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.195 0 0
1 29 ASP QB 74 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 30 PRO QD 27 no 100.0 0.0 0.000 0.007 0.007 6 0 no 0.196 0 0
1 31 ASP QB 73 no 0.0 0.0 0.000 0.009 0.009 2 0 no 0.101 0 0
1 32 LYS QB 12 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.094 0 0
1 32 LYS QG 26 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 33 GLN QB 25 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.053 0 0
1 33 GLN QG 72 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 34 LEU QD 1 no 100.0 0.0 0.000 0.000 0.000 25 10 no 0.023 0 0
1 35 MET QB 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 35 MET QG 43 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.177 0 0
1 36 CYS QB 11 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.049 0 0
1 37 ASP QB 70 no 100.0 0.0 0.000 0.008 0.008 2 0 no 0.103 0 0
1 38 GLU QB 24 no 100.0 0.0 0.000 0.007 0.007 6 0 no 0.111 0 0
1 38 GLU QG 23 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 39 CYS QB 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 40 ASP QB 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 41 MET QB 9 no 100.0 0.0 0.000 0.000 0.000 9 0 no 0.000 0 0
1 43 PHE QB 22 no 100.0 0.0 0.000 0.021 0.021 6 0 no 0.199 0 0
1 44 HIS QB 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.044 0 0
1 45 ILE QG 42 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 46 TYR QB 41 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 47 CYS QB 21 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 48 LEU QB 32 no 100.0 0.0 0.000 0.013 0.013 6 2 no 0.132 0 0
1 48 LEU QD 31 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 49 ASP QB 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 50 PRO QB 35 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 50 PRO QD 16 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 51 PRO QB 65 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.054 0 0
1 52 LEU QB 14 no 0.0 0.0 0.000 0.001 0.001 8 2 no 0.061 0 0
1 52 LEU QD 30 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 54 SER QB 64 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 55 VAL QG 63 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 56 PRO QB 62 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 56 PRO QD 8 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.023 0 0
1 56 PRO QG 51 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 58 GLU QB 61 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 58 GLU QG 60 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 59 ASP QB 40 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 60 GLU QG 59 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 61 TRP QB 10 no 100.0 100.0 0.355 0.355 0.000 8 0 no 0.000 0 0
1 62 TYR QB 4 no 100.0 100.0 0.077 0.077 0.000 10 0 no 0.000 0 0
1 63 CYS QB 39 no 0.0 0.0 0.000 0.005 0.005 4 0 no 0.100 0 0
1 64 PRO QD 58 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.092 0 0
1 64 PRO QG 57 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 65 GLU QG 56 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 66 CYS QB 38 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.089 0 0
1 67 ARG QB 20 no 100.0 0.0 0.000 0.008 0.008 6 0 no 0.131 0 0
1 67 ARG QG 55 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 68 ASN QB 34 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 68 ASN QD 15 no 65.0 99.9 0.099 0.099 0.000 8 4 no 0.026 0 0
1 69 ASP QB 54 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 10 SER QB 53 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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