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 |
|
|
468848 |
2a7y   |
7000 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2a7y
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 55
_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 25
_Stereo_assign_list.Total_e_low_states 0.126
_Stereo_assign_list.Total_e_high_states 3.630
_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 4 MET QG 54 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 5 HIS QB 45 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 7 LYS QG 44 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.005 0 0
1 8 VAL QG 12 no 92.0 91.4 0.065 0.072 0.006 12 4 no 0.468 0 0
1 9 GLY QA 31 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 11 TYR QB 28 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 12 LEU QB 20 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 12 LEU QD 7 no 20.0 51.6 0.005 0.009 0.004 16 8 no 0.216 0 0
1 13 VAL QG 3 no 40.0 66.4 0.028 0.043 0.014 24 7 no 0.394 0 0
1 22 HIS QB 47 no 100.0 0.0 0.000 0.001 0.001 4 2 no 0.126 0 0
1 25 HIS QB 29 no 100.0 0.0 0.000 0.000 0.000 6 1 no 0.000 0 0
1 28 ILE QG 22 no 100.0 0.0 0.000 0.000 0.000 7 2 no 0.000 0 0
1 29 ILE QG 53 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 30 GLU QG 52 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 31 VAL QG 2 no 76.0 97.7 1.010 1.034 0.024 30 4 no 0.501 0 1
1 32 ARG QB 43 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 33 SER QB 49 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 35 ASP QB 42 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 36 GLY QA 15 no 100.0 0.0 0.000 0.000 0.000 9 2 no 0.004 0 0
1 38 PRO QB 41 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 40 TYR QB 14 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0
1 42 VAL QG 1 no 96.0 99.2 2.102 2.118 0.017 35 6 no 0.374 0 0
1 43 ARG QB 32 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 44 TRP QB 27 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 45 LEU QB 46 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 45 LEU QD 6 no 12.0 81.8 0.078 0.095 0.017 18 6 no 0.445 0 0
1 46 VAL QG 5 no 8.0 27.2 0.013 0.048 0.035 18 4 no 0.445 0 0
1 47 ASN QB 19 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 47 ASN QD 40 no 100.0 100.0 0.183 0.183 0.000 4 0 no 0.019 0 0
1 49 HIS QB 26 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.020 0 0
1 50 GLU QB 39 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 50 GLU QG 9 no 100.0 0.0 0.000 0.000 0.000 14 0 no 0.005 0 0
1 54 TYR QB 38 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 55 PRO QB 10 no 100.0 0.0 0.000 0.004 0.004 12 2 no 0.216 0 0
1 55 PRO QD 13 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.000 0 0
1 55 PRO QG 8 no 100.0 0.0 0.000 0.000 0.000 15 10 no 0.000 0 0
1 56 GLY QA 37 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 57 SER QB 36 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 58 ASP QB 25 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 60 VAL QG 30 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 62 VAL QG 4 no 96.0 69.7 0.006 0.008 0.003 21 6 no 0.209 0 0
1 66 GLU QG 24 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.009 0 0
1 67 HIS QB 11 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.008 0 0
1 69 GLU QB 23 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 69 GLU QG 55 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 71 GLU QB 51 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 71 GLU QG 35 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 72 LYS QB 18 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 72 LYS QD 21 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.003 0 0
1 72 LYS QE 48 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 73 ARG QB 17 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 73 ARG QD 34 no 12.0 99.1 0.015 0.015 0.000 4 0 no 0.057 0 0
1 73 ARG QG 50 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 77 ARG QD 33 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 79 GLY QA 16 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.027 0 0
stop_
save_
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