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 |
|
|
374766 |
1ekh   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1ekh
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 26
_Stereo_assign_list.Swap_count 11
_Stereo_assign_list.Swap_percentage 42.3
_Stereo_assign_list.Deassign_count 4
_Stereo_assign_list.Deassign_percentage 15.4
_Stereo_assign_list.Model_count 6
_Stereo_assign_list.Total_e_low_states 2.056
_Stereo_assign_list.Total_e_high_states 14.034
_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 DT Q2' 18 no 100.0 80.0 1.206 1.508 0.302 6 0 yes 1.116 1 2
1 2 DT Q2' 24 no 33.3 71.2 0.002 0.003 0.001 4 0 no 0.054 0 0
1 3 DG Q2' 12 yes 100.0 91.8 0.387 0.422 0.034 7 0 no 0.334 0 0
1 3 DG Q5' 23 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 4 DG Q2' 4 no 100.0 86.3 1.342 1.554 0.212 9 1 no 0.253 0 0
1 4 DG Q5' 26 no 100.0 100.0 0.009 0.009 0.000 2 0 no 0.118 0 0
1 5 DC Q2' 2 yes 100.0 98.6 0.575 0.583 0.008 10 3 no 0.224 0 0
1 5 DC Q5' 20 yes 100.0 98.7 0.188 0.190 0.002 6 1 no 0.120 0 0
1 6 DC Q2' 6 yes 83.3 95.3 1.289 1.352 0.063 8 2 no 0.164 0 0
1 6 DC Q5' 8 no 16.7 76.7 0.028 0.037 0.009 8 4 no 0.224 0 0
1 7 DA Q2' 11 no 16.7 1.9 0.006 0.306 0.300 7 0 yes 0.805 0 3
1 7 DA Q5' 14 yes 83.3 95.8 0.528 0.551 0.023 7 1 no 0.244 0 0
1 8 DA Q2' 17 no 100.0 99.1 0.092 0.093 0.001 6 0 no 0.448 0 0
2 1 DT Q2' 16 no 100.0 83.4 1.921 2.304 0.382 6 0 yes 1.008 1 2
2 2 DT Q2' 22 no 66.7 34.2 0.001 0.004 0.002 4 0 no 0.100 0 0
2 3 DG Q2' 10 yes 100.0 67.6 0.319 0.471 0.153 7 0 no 0.816 0 1
2 3 DG Q5' 21 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 4 DG Q2' 3 no 100.0 87.4 1.195 1.366 0.171 9 1 no 0.205 0 0
2 4 DG Q5' 25 no 100.0 100.0 0.011 0.011 0.000 2 0 no 0.138 0 0
2 5 DC Q2' 1 yes 100.0 100.0 0.252 0.252 0.000 10 3 no 0.000 0 0
2 5 DC Q5' 19 yes 100.0 100.0 0.156 0.156 0.000 6 1 no 0.000 0 0
2 6 DC Q2' 5 yes 100.0 99.8 1.908 1.913 0.004 8 2 no 0.131 0 0
2 6 DC Q5' 7 no 16.7 13.0 0.000 0.001 0.001 8 4 no 0.056 0 0
2 7 DA Q2' 9 no 33.3 3.5 0.013 0.368 0.355 7 0 yes 0.869 0 3
2 7 DA Q5' 13 yes 83.3 99.3 0.391 0.394 0.003 7 1 no 0.131 0 0
2 8 DA Q2' 15 yes 83.3 85.1 0.158 0.185 0.028 6 0 no 0.264 0 0
stop_
save_
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