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 |
|
|
465549 |
2kiz   |
15948 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2kiz
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 51
_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 31
_Stereo_assign_list.Total_e_low_states 0.447
_Stereo_assign_list.Total_e_high_states 0.447
_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 2 LYS QB 51 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 16 LYS QG 45 no 100.0 0.0 0.000 0.003 0.003 8 0 no 0.135 0 0
1 17 CYS QB 11 no 100.0 0.0 0.000 0.009 0.009 20 0 no 0.101 0 0
1 19 ILE QG 22 no 100.0 0.0 0.000 0.005 0.005 16 0 no 0.080 0 0
1 20 CYS QB 21 no 100.0 0.0 0.000 0.012 0.012 16 0 no 0.097 0 0
1 21 LEU QB 33 no 100.0 0.0 0.000 0.005 0.005 12 0 no 0.079 0 0
1 21 LEU QD 44 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 23 ILE QG 43 no 0.0 0.0 0.000 0.025 0.025 8 0 no 0.133 0 0
1 24 LEU QB 42 no 100.0 0.0 0.000 0.034 0.034 8 0 no 0.213 0 0
1 24 LEU QD 10 no 100.0 0.0 0.000 0.000 0.000 20 0 no 0.000 0 0
1 25 GLU QB 50 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.167 0 0
1 25 GLU QG 41 no 100.0 0.0 0.000 0.002 0.002 8 0 no 0.127 0 0
1 28 GLU QB 32 no 100.0 0.0 0.000 0.011 0.011 12 0 no 0.173 0 0
1 30 VAL QG 31 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0
1 31 ARG QB 14 no 100.0 0.0 0.000 0.011 0.011 20 8 no 0.102 0 0
1 31 ARG QD 24 no 0.0 0.0 0.000 0.003 0.003 16 8 no 0.085 0 0
1 32 ARG QB 23 no 100.0 0.0 0.000 0.006 0.006 16 8 no 0.101 0 0
1 32 ARG QD 13 no 100.0 0.0 0.000 0.001 0.001 20 8 no 0.080 0 0
1 33 LEU QB 20 no 0.0 0.0 0.000 0.007 0.007 16 0 no 0.084 0 0
1 33 LEU QD 40 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 34 PRO QB 49 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.071 0 0
1 35 CYS QB 30 no 96.8 0.0 0.000 0.015 0.015 12 0 no 0.145 0 0
1 36 MET QB 39 no 100.0 0.0 0.000 0.010 0.010 8 0 no 0.152 0 0
1 37 HIS QB 19 no 100.0 0.0 0.000 0.048 0.048 16 0 no 0.215 0 0
1 38 LEU QB 18 no 93.5 0.0 0.000 0.022 0.022 16 0 no 0.135 0 0
1 39 PHE QB 3 no 100.0 0.0 0.000 0.000 0.000 28 8 no 0.027 0 0
1 40 HIS QB 8 no 100.0 0.0 0.000 0.001 0.001 24 8 no 0.057 0 0
1 41 GLN QB 12 no 100.0 0.0 0.000 0.000 0.000 20 8 no 0.000 0 0
1 41 GLN QE 7 no 100.0 0.0 0.000 0.000 0.000 24 8 no 0.045 0 0
1 43 CYS QB 1 no 100.0 0.0 0.000 0.022 0.022 40 8 no 0.113 0 0
1 44 VAL QG 4 no 100.0 0.0 0.000 0.000 0.000 28 16 no 0.000 0 0
1 45 ASP QB 29 no 100.0 0.0 0.000 0.001 0.001 12 0 no 0.042 0 0
1 46 GLN QE 48 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 46 GLN QG 38 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.057 0 0
1 47 TRP QB 6 no 100.0 0.0 0.000 0.000 0.000 24 8 no 0.000 0 0
1 48 LEU QB 28 no 100.0 0.0 0.000 0.022 0.022 12 0 no 0.105 0 0
1 48 LEU QD 37 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 49 ILE QG 27 no 100.0 0.0 0.000 0.011 0.011 12 0 no 0.097 0 0
1 51 ASN QB 17 no 100.0 0.0 0.000 0.002 0.002 16 0 no 0.085 0 0
1 52 LYS QB 47 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 53 LYS QB 9 no 100.0 0.0 0.000 0.012 0.012 20 0 no 0.096 0 0
1 55 PRO QB 36 no 100.0 0.0 0.000 0.046 0.046 8 0 no 0.194 0 0
1 55 PRO QD 16 no 100.0 0.0 0.000 0.019 0.019 16 0 no 0.161 0 0
1 56 ILE QG 26 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.045 0 0
1 57 CYS QB 2 no 0.0 0.0 0.000 0.021 0.021 28 8 no 0.302 0 0
1 59 VAL QG 5 no 100.0 0.0 0.000 0.000 0.000 24 8 no 0.000 0 0
1 60 ASP QB 15 no 100.0 0.0 0.000 0.045 0.045 16 0 no 0.156 0 0
1 61 ILE QG 25 no 100.0 0.0 0.000 0.011 0.011 12 0 no 0.110 0 0
1 65 LEU QD 35 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 66 PRO QB 46 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 66 PRO QD 34 no 0.0 0.0 0.000 0.000 0.000 8 0 no 0.053 0 0
stop_
save_
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