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 |
|
|
426608 |
2hdl   |
7229 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2hdl
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 67
_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 0.147
_Stereo_assign_list.Total_e_high_states 0.147
_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 10 GLY QA 45 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.058 0 0
1 11 PRO QB 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 11 PRO QD 44 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.058 0 0
1 13 ILE QG 18 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.005 0 0
1 14 ARG QB 43 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.105 0 0
1 15 TYR QB 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 16 SER QB 65 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 18 VAL QG 2 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.014 0 0
1 19 LYS QB 7 no 100.0 0.0 0.000 0.008 0.008 8 0 no 0.195 0 0
1 20 LYS QB 42 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 20 LYS QG 41 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.090 0 0
1 21 LEU QB 64 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 21 LEU QD 17 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.053 0 0
1 23 MET QB 63 no 100.0 0.0 0.000 0.004 0.004 2 0 no 0.108 0 0
1 24 LYS QB 21 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.040 0 0
1 24 LYS QE 62 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 25 PRO QB 20 no 100.0 0.0 0.000 0.001 0.001 6 4 no 0.081 0 0
1 25 PRO QD 3 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.040 0 0
1 26 LYS QD 61 no 100.0 0.0 0.000 0.015 0.015 2 0 no 0.178 0 0
1 26 LYS QG 40 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 27 TYR QB 39 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.096 0 0
1 30 CYS QB 11 no 100.0 0.0 0.000 0.007 0.007 8 4 no 0.098 0 0
1 31 GLU QB 10 no 100.0 0.0 0.000 0.020 0.020 8 4 no 0.126 0 0
1 31 GLU QG 19 no 0.0 0.0 0.000 0.025 0.025 6 4 no 0.219 0 0
1 33 LYS QB 60 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 33 LYS QG 59 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.061 0 0
1 34 MET QB 38 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.097 0 0
1 34 MET QG 37 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 35 VAL QG 6 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 36 ILE QG 36 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 37 ILE QG 58 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.005 0 0
1 42 VAL QG 35 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 49 GLU QB 57 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 49 GLU QG 5 no 100.0 0.0 0.000 0.006 0.006 8 0 no 0.241 0 0
1 50 HIS QB 1 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.014 0 0
1 51 CYS QB 34 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.002 0 0
1 52 LEU QB 33 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.084 0 0
1 52 LEU QD 32 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.137 0 0
1 53 HIS QB 56 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 54 PRO QB 55 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.007 0 0
1 54 PRO QD 16 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.043 0 0
1 55 LYS QB 31 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 55 LYS QD 54 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.160 0 0
1 55 LYS QG 15 no 100.0 0.0 0.000 0.011 0.011 6 0 no 0.160 0 0
1 56 LEU QB 9 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 56 LEU QD 8 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 60 LYS QD 30 no 100.0 0.0 0.000 0.005 0.005 4 0 no 0.220 0 0
1 60 LYS QG 53 no 100.0 0.0 0.000 0.008 0.008 2 0 no 0.157 0 0
1 61 ARG QB 29 no 100.0 0.0 0.000 0.010 0.010 4 0 no 0.153 0 0
1 61 ARG QG 28 no 100.0 0.0 0.000 0.006 0.006 4 0 no 0.124 0 0
1 62 PHE QB 27 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 64 LYS QG 26 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.039 0 0
1 65 TRP QB 52 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 66 TYR QB 25 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 67 ASN QB 14 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.036 0 0
1 67 ASN QD 51 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.159 0 0
1 69 TRP QB 4 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.005 0 0
1 70 ASN QB 13 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.037 0 0
1 71 GLU QG 12 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 72 LYS QB 50 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.059 0 0
1 72 LYS QG 49 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 73 ARG QB 24 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.049 0 0
1 73 ARG QD 48 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.041 0 0
1 74 ARG QG 23 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 75 VAL QG 47 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 76 TYR QB 46 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.023 0 0
1 77 GLU QB 22 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.052 0 0
stop_
save_
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