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 |
|
|
543009 |
2lr8   |
18352 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lr8
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 56
_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 0.153
_Stereo_assign_list.Total_e_high_states 67.024
_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 56 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 7 ILE QG 36 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 9 LYS QB 55 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 12 GLU QB 54 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 13 ILE QG 53 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 14 ILE QG 52 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 15 ILE QG 51 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 16 LEU QB 40 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 16 LEU QD 16 no 25.0 98.1 0.035 0.036 0.001 9 2 no 0.117 0 0
1 17 TRP QB 30 no 100.0 100.0 0.962 0.962 0.000 5 0 no 0.000 0 0
1 21 ASP QB 8 no 10.0 83.2 0.011 0.013 0.002 14 2 no 0.162 0 0
1 22 ASP QB 39 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 23 ARG QB 38 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 24 VAL QG 4 no 100.0 99.9 8.605 8.609 0.005 23 5 no 0.139 0 0
1 25 ILE QG 18 no 100.0 0.0 0.000 0.007 0.007 8 4 no 0.145 0 0
1 26 LEU QB 19 no 100.0 0.0 0.000 0.000 0.000 8 6 no 0.000 0 0
1 26 LEU QD 7 no 100.0 100.0 1.993 1.994 0.001 21 10 no 0.079 0 0
1 27 LEU QB 26 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 27 LEU QD 29 no 100.0 99.9 4.042 4.044 0.002 5 0 no 0.184 0 0
1 28 GLU QB 50 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 28 GLU QG 27 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.081 0 0
1 29 CYS QB 49 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 30 GLN QB 35 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 31 LYS QB 48 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 32 ARG QD 34 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 39 PHE QB 13 no 100.0 100.0 0.040 0.040 0.000 12 3 no 0.257 0 0
1 41 TYR QB 17 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 42 LEU QB 6 no 100.0 100.0 1.592 1.592 0.000 21 8 no 0.023 0 0
1 42 LEU QD 5 no 100.0 100.0 8.889 8.890 0.001 21 5 no 0.115 0 0
1 45 LYS QB 22 no 25.0 90.7 0.020 0.022 0.002 7 1 no 0.147 0 0
1 46 LEU QB 15 no 5.0 100.0 0.000 0.000 0.000 11 3 no 0.000 0 0
1 46 LEU QD 2 no 100.0 99.9 4.068 4.073 0.005 30 8 no 0.164 0 0
1 48 LYS QB 12 no 90.0 100.0 0.641 0.641 0.000 13 2 no 0.003 0 0
1 48 LYS QE 47 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.168 0 0
1 49 ASN QB 46 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 50 PRO QB 33 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 50 PRO QG 45 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 52 GLN QB 25 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 53 VAL QG 1 no 100.0 100.0 5.519 5.519 0.000 39 8 no 0.044 0 0
1 54 SER QB 44 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 55 GLU QB 24 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.103 0 0
1 55 GLU QG 32 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 56 ARG QB 10 no 45.0 98.9 0.202 0.204 0.002 13 1 no 0.135 0 0
1 56 ARG QD 43 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 57 PHE QB 11 no 20.0 44.0 0.001 0.002 0.001 13 2 no 0.087 0 0
1 57 PHE QD 14 no 100.0 99.6 11.774 11.818 0.043 11 3 no 0.300 0 0
1 57 PHE QE 21 no 100.0 100.0 14.607 14.608 0.001 7 1 no 0.067 0 0
1 58 GLN QG 37 no 100.0 0.0 0.000 0.043 0.043 4 2 no 0.300 0 0
1 59 GLN QB 31 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 59 GLN QG 42 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 60 LEU QB 9 no 5.0 58.9 0.023 0.040 0.016 14 6 no 0.347 0 0
1 60 LEU QD 3 no 100.0 99.6 3.716 3.733 0.016 28 6 no 0.206 0 0
1 63 LEU QB 20 no 35.0 97.9 0.102 0.104 0.002 7 0 no 0.130 0 0
1 63 LEU QD 28 no 25.0 100.0 0.027 0.027 0.000 5 0 no 0.000 0 0
1 64 PHE QB 23 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 65 GLU QG 41 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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