NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
403058 |
1wid   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1wid
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 66
_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 0.001
_Stereo_assign_list.Total_e_high_states 40.830
_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 13 LEU QB 12 no 90.0 100.0 0.118 0.118 0.000 9 1 no 0.001 0 0
1 14 PHE QB 23 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 15 GLU QB 61 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 18 VAL QG 4 no 100.0 100.0 1.721 1.721 0.000 13 1 no 0.007 0 0
1 20 PRO QD 31 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.008 0 0
1 22 ASP QB 5 no 100.0 100.0 0.254 0.254 0.000 12 1 no 0.018 0 0
1 23 VAL QG 60 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 24 GLY QA 59 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.040 0 0
1 28 ARG QB 64 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.019 0 0
1 29 LEU QB 9 no 100.0 100.0 1.602 1.602 0.000 10 1 no 0.017 0 0
1 29 LEU QD 30 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 32 PRO QB 58 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 33 LYS QB 57 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.010 0 0
1 38 LYS QB 38 no 100.0 100.0 0.434 0.434 0.000 3 0 no 0.000 0 0
1 39 HIS QB 16 no 85.0 100.0 0.067 0.067 0.000 8 1 no 0.000 0 0
1 40 PHE QB 56 no 20.0 98.5 0.000 0.000 0.000 2 0 no 0.003 0 0
1 41 PRO QD 55 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 50 LYS QB 54 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.012 0 0
1 51 GLY QA 53 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.008 0 0
1 52 VAL QG 36 no 0.0 0.0 0.000 0.000 0.000 4 2 no 0.026 0 0
1 54 LEU QB 52 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 54 LEU QD 29 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.009 0 0
1 55 ASN QB 66 no 25.0 100.0 0.001 0.001 0.000 1 0 no 0.000 0 0
1 56 PHE QB 28 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 57 GLU QB 18 no 20.0 100.0 0.002 0.002 0.000 7 0 no 0.000 0 0
1 58 ASP QB 22 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.003 0 0
1 62 LYS QG 51 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.002 0 0
1 63 VAL QG 15 no 100.0 100.0 4.769 4.769 0.000 8 0 no 0.000 0 0
1 64 TRP QB 17 no 100.0 100.0 0.000 0.000 0.000 7 0 no 0.003 0 0
1 65 ARG QB 65 no 25.0 100.0 0.001 0.001 0.000 1 0 no 0.000 0 0
1 66 PHE QB 20 no 85.0 100.0 0.060 0.060 0.000 7 2 no 0.011 0 0
1 67 ARG QB 62 no 55.0 100.0 0.077 0.077 0.000 2 1 no 0.000 0 0
1 68 TYR QB 13 no 75.0 100.0 0.284 0.285 0.000 9 2 no 0.026 0 0
1 69 SER QB 35 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.012 0 0
1 71 TRP QB 63 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.006 0 0
1 76 SER QB 34 no 25.0 98.4 0.001 0.001 0.000 4 2 no 0.018 0 0
1 78 VAL QG 1 no 100.0 100.0 12.010 12.010 0.000 32 8 no 0.019 0 0
1 79 LEU QD 33 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.007 0 0
1 81 LYS QB 32 no 50.0 100.0 0.101 0.101 0.000 4 1 no 0.000 0 0
1 82 GLY QA 50 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 83 TRP QB 37 no 30.0 100.0 0.013 0.013 0.000 3 0 no 0.000 0 0
1 86 PHE QB 7 no 100.0 100.0 2.703 2.703 0.000 11 0 no 0.002 0 0
1 87 VAL QG 2 no 100.0 100.0 6.864 6.864 0.000 26 3 no 0.009 0 0
1 90 LYS QB 14 no 100.0 100.0 1.439 1.439 0.000 8 0 no 0.002 0 0
1 90 LYS QG 8 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 92 LEU QB 24 no 10.0 100.0 0.000 0.000 0.000 6 3 no 0.000 0 0
1 92 LEU QD 10 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.005 0 0
1 93 ARG QB 49 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.024 0 0
1 96 ASP QB 25 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.003 0 0
1 98 VAL QG 3 no 100.0 100.0 4.987 4.987 0.000 25 4 no 0.007 0 0
1 99 SER QB 27 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 100 PHE QB 21 no 95.0 100.0 0.129 0.129 0.000 6 0 no 0.000 0 0
1 101 SER QB 6 no 100.0 100.0 0.286 0.286 0.000 12 2 no 0.002 0 0
1 102 ARG QB 48 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 102 ARG QD 47 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.002 0 0
1 103 SER QB 19 no 100.0 100.0 1.298 1.298 0.000 7 1 no 0.002 0 0
1 104 ASN QB 46 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 109 GLN QB 39 no 100.0 100.0 0.739 0.739 0.000 3 1 no 0.005 0 0
1 110 LEU QD 45 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.003 0 0
1 111 TYR QB 26 no 65.0 100.0 0.053 0.053 0.000 5 2 no 0.000 0 0
1 113 GLY QA 44 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 114 TRP QB 11 no 100.0 100.0 0.818 0.818 0.000 9 1 no 0.000 0 0
1 115 LYS QB 43 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 117 ARG QB 42 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.003 0 0
1 121 ASP QB 41 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.001 0 0
1 123 ASP QB 40 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.001 0 0
stop_
save_
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