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 |
|
|
381697 |
1j5i   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1j5i
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 47
_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 44
_Stereo_assign_list.Total_e_low_states 0.628
_Stereo_assign_list.Total_e_high_states 0.628
_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 21 GLY QA 26 no 100.0 0.0 0.000 0.077 0.077 4 0 no 0.359 0 0
1 22 LEU QD 47 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 23 SER QB 46 no 100.0 0.0 0.000 0.009 0.009 2 0 no 0.201 0 0
1 25 GLY QA 45 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.002 0 0
1 27 VAL QG 44 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 29 LYS QG 25 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 32 GLY QA 4 no 100.0 0.0 0.000 0.006 0.006 6 0 no 0.151 0 0
1 35 LEU QB 24 no 100.0 0.0 0.000 0.026 0.026 4 0 no 0.225 0 0
1 38 GLY QA 43 no 100.0 0.0 0.000 0.015 0.015 2 0 no 0.162 0 0
1 42 ASP QB 42 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.086 0 0
1 45 GLN QE 1 no 2.3 0.0 0.000 0.075 0.075 14 8 no 0.393 0 0
1 49 VAL QG 3 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 50 ASP QB 41 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 53 VAL QG 23 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 54 LEU QB 40 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 56 CYS QB 39 no 100.0 0.0 0.000 0.053 0.053 2 0 no 0.324 0 0
1 57 ASN QB 38 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.121 0 0
1 57 ASN QD 8 no 100.0 0.0 0.000 0.057 0.057 6 4 no 0.485 0 0
1 60 ASP QB 7 no 100.0 0.0 0.000 0.019 0.019 6 4 no 0.276 0 0
1 62 SER QB 37 no 100.0 0.0 0.000 0.013 0.013 2 0 no 0.346 0 0
1 64 VAL QG 36 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 67 ASP QB 22 no 100.0 0.0 0.000 0.062 0.062 4 0 no 0.371 0 0
1 69 ASN QB 35 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 70 GLY QA 21 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.045 0 0
1 76 LEU QB 20 no 100.0 0.0 0.000 0.030 0.030 4 0 no 0.351 0 0
1 79 ARG QB 34 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 80 ARG QB 19 no 100.0 0.0 0.000 0.021 0.021 4 0 no 0.305 0 0
1 83 GLU QB 33 no 0.0 0.0 0.000 0.006 0.006 2 0 no 0.175 0 0
1 84 GLY QA 32 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 85 PHE QB 18 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 86 LEU QB 2 no 100.0 0.0 0.000 0.008 0.008 6 0 no 0.212 0 0
1 88 ASP QB 31 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.108 0 0
1 89 GLY QA 30 no 100.0 0.0 0.000 0.060 0.060 2 0 no 0.302 0 0
1 92 TRP QB 17 no 100.0 0.0 0.000 0.052 0.052 4 0 no 0.292 0 0
1 95 VAL QG 16 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 96 ASP QB 15 no 0.0 0.0 0.000 0.002 0.002 4 0 no 0.192 0 0
1 97 CYS QB 29 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 102 CYS QB 6 no 100.0 0.0 0.000 0.019 0.019 6 4 no 0.197 0 0
1 104 VAL QG 5 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 105 GLY QA 14 no 100.0 0.0 0.000 0.005 0.005 4 0 no 0.154 0 0
1 106 LEU QB 13 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.028 0 0
1 107 SER QB 12 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.046 0 0
1 108 ASP QB 11 no 100.0 0.0 0.000 0.006 0.006 4 0 no 0.166 0 0
1 112 ASN QB 10 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.065 0 0
1 112 ASN QD 9 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 115 GLU QB 28 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.063 0 0
1 116 GLY QA 27 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.081 0 0
stop_
save_
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