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 |
|
|
481824 |
1hry   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1hry
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 34
_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 1
_Stereo_assign_list.Total_e_low_states 0.203
_Stereo_assign_list.Total_e_high_states 35.667
_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 1 DG Q2' 6 no 100.0 91.2 0.544 0.597 0.053 14 3 no 0.124 0 0
1 1 DG Q5' 23 no 100.0 100.0 0.035 0.035 0.000 5 3 no 0.124 0 0
1 2 DC Q2' 7 no 100.0 99.9 1.841 1.843 0.002 11 0 no 0.049 0 0
1 3 DA Q2' 10 no 100.0 99.6 1.468 1.473 0.006 10 0 no 0.077 0 0
1 3 DA Q5' 30 no 100.0 90.5 0.087 0.096 0.009 3 0 no 0.096 0 0
1 4 DC Q2' 19 no 100.0 99.6 0.986 0.990 0.004 7 0 no 0.062 0 0
1 5 DA Q2' 17 no 100.0 99.2 0.545 0.550 0.004 8 0 no 0.064 0 0
1 6 DA Q2' 16 no 100.0 100.0 0.000 0.000 0.000 8 0 no 0.008 0 0
1 6 DA Q5' 31 no 100.0 76.1 0.025 0.033 0.008 2 0 no 0.089 0 0
1 7 DA Q2' 18 no 100.0 100.0 0.195 0.195 0.000 8 2 no 0.000 0 0
1 7 DA Q5' 21 no 100.0 100.0 0.426 0.426 0.000 5 1 no 0.000 0 0
1 8 DC Q2' 8 no 100.0 98.5 1.155 1.173 0.018 11 3 no 0.127 0 0
1 8 DC Q5' 22 no 100.0 19.0 0.004 0.020 0.016 5 2 no 0.127 0 0
2 1 DG Q2' 12 no 100.0 100.0 0.015 0.015 0.000 9 0 no 0.000 0 0
2 1 DG Q5' 34 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 2 DT Q2' 15 no 100.0 100.0 0.033 0.033 0.000 8 0 no 0.000 0 0
2 2 DT Q5' 33 no 100.0 100.0 0.017 0.017 0.000 1 0 no 0.000 0 0
2 3 DT Q2' 9 no 100.0 100.0 0.654 0.654 0.000 10 0 no 0.000 0 0
2 3 DT Q5' 29 no 100.0 100.0 0.031 0.031 0.000 3 0 no 0.000 0 0
2 4 DT Q2' 14 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
2 4 DT Q5' 28 no 100.0 100.0 0.002 0.002 0.000 3 0 no 0.000 0 0
2 5 DG Q2' 11 no 100.0 20.5 0.002 0.008 0.006 9 0 no 0.069 0 0
2 5 DG Q5' 27 no 100.0 100.0 0.029 0.029 0.000 3 0 no 0.000 0 0
2 6 DT Q2' 13 no 100.0 100.0 0.974 0.974 0.000 8 0 no 0.000 0 0
2 7 DG Q2' 5 no 100.0 98.8 1.349 1.365 0.016 14 1 no 0.128 0 0
2 7 DG Q5' 25 no 100.0 57.9 0.022 0.039 0.016 4 1 no 0.128 0 0
2 8 DC Q2' 20 no 100.0 100.0 2.384 2.384 0.000 6 1 no 0.000 0 0
2 8 DC Q5' 32 no 100.0 25.1 0.006 0.022 0.017 2 1 no 0.149 0 0
3 5 VAL QG 4 no 100.0 8.0 0.000 0.000 0.000 18 0 no 0.003 0 0
3 14 VAL QG 1 no 100.0 100.0 10.159 10.162 0.003 31 0 no 0.050 0 0
3 39 LEU QD 2 no 100.0 99.9 5.171 5.175 0.003 22 0 no 0.058 0 0
3 40 GLY QA 24 no 100.0 100.0 0.003 0.003 0.000 4 0 no 0.059 0 0
3 46 LEU QD 3 no 100.0 99.7 7.013 7.035 0.022 18 0 no 0.121 0 0
3 61 LEU QD 26 no 100.0 100.0 0.289 0.289 0.000 3 0 no 0.000 0 0
stop_
save_
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