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 |
|
|
646873 |
6qwr   |
34365 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6qwr
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 39
_Stereo_assign_list.Swap_count 1
_Stereo_assign_list.Swap_percentage 2.6
_Stereo_assign_list.Deassign_count 2
_Stereo_assign_list.Deassign_percentage 5.1
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 0.619
_Stereo_assign_list.Total_e_high_states 25.870
_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 ASN QB 37 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 22 ASN QB 39 no 100.0 100.0 0.607 0.607 0.000 1 0 no 0.000 0 0
1 59 ILE QG 36 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 69 VAL QG 3 no 100.0 99.2 1.759 1.772 0.013 9 3 no 0.230 0 0
1 78 ARG QB 14 no 100.0 100.0 1.621 1.622 0.001 3 0 no 0.086 0 0
1 80 LYS QB 35 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 82 GLN QB 10 yes 85.0 94.5 1.418 1.500 0.082 5 0 no 0.976 0 3
1 83 GLY QA 4 no 100.0 99.8 2.188 2.192 0.004 9 4 no 0.101 0 0
1 85 LYS QD 34 no 100.0 0.0 0.000 0.004 0.004 2 0 no 0.203 0 0
1 89 SER QB 33 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 93 VAL QG 1 no 45.0 60.7 0.396 0.653 0.256 19 4 yes 1.423 4 14
1 103 LEU QB 13 no 95.0 92.4 0.486 0.526 0.040 4 0 no 0.791 0 1
1 105 LEU QB 9 no 100.0 99.2 1.184 1.193 0.009 6 3 no 0.230 0 0
1 117 PRO QB 6 no 100.0 99.9 2.149 2.151 0.002 7 0 no 0.124 0 0
1 119 VAL QG 32 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 125 ARG QB 31 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.041 0 0
1 131 LYS QB 30 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 133 ASP QB 29 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 137 SER QB 28 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.033 0 0
1 140 ASP QB 12 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 151 VAL QG 27 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 154 ARG QB 11 no 100.0 99.6 3.238 3.250 0.012 5 1 no 0.174 0 0
1 154 ARG QD 38 no 100.0 0.0 0.000 0.060 0.060 2 2 no 0.000 0 0
1 156 ASP QB 26 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 162 MET QB 8 no 95.0 89.7 0.872 0.972 0.100 6 2 yes 1.047 1 3
1 164 ASN QB 2 no 95.0 99.6 5.040 5.060 0.020 9 1 no 0.440 0 0
1 164 ASN QD 25 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 167 VAL QG 24 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 168 ARG QB 23 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.042 0 0
1 168 ARG QD 22 no 100.0 0.0 0.000 0.004 0.004 2 0 no 0.206 0 0
1 169 TYR QB 21 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 173 LYS QB 7 no 100.0 100.0 1.509 1.509 0.000 6 0 no 0.021 0 0
1 180 LEU QB 20 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 182 PRO QB 19 no 20.0 100.0 0.016 0.016 0.000 2 0 no 0.000 0 0
1 184 PRO QB 5 no 100.0 99.6 2.767 2.778 0.011 8 0 no 0.196 0 0
1 184 PRO QD 18 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 186 SER QB 17 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 193 PRO QB 16 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.016 0 0
1 195 ILE QG 15 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.088 0 0
stop_
save_
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