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 |
|
|
645188 |
6k3x   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6k3x
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 10
_Stereo_assign_list.Total_e_low_states 0.181
_Stereo_assign_list.Total_e_high_states 39.523
_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' 2 no 100.0 99.8 0.688 0.689 0.002 14 2 no 0.080 0 0
1 1 DT Q5' 22 no 100.0 0.0 0.000 0.039 0.039 8 2 no 0.201 0 0
1 2 DT Q2' 9 no 100.0 99.5 0.677 0.681 0.004 12 2 no 0.069 0 0
1 2 DT Q5' 1 no 100.0 90.5 0.275 0.304 0.029 14 2 no 0.165 0 0
1 3 DG Q2' 8 no 100.0 99.7 0.908 0.911 0.003 12 0 no 0.066 0 0
1 3 DG Q2 47 no 100.0 100.0 1.281 1.281 0.000 1 0 no 0.000 0 0
1 3 DG Q5' 34 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 4 DG Q2' 13 no 100.0 98.0 1.057 1.078 0.021 10 0 no 0.215 0 0
1 4 DG Q2 46 no 100.0 100.0 1.428 1.428 0.000 1 0 no 0.011 0 0
1 4 DG Q5' 33 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 5 DT Q2' 21 no 100.0 99.1 0.678 0.684 0.006 8 0 no 0.148 0 0
1 6 DG Q2' 3 no 100.0 100.0 1.541 1.541 0.000 13 0 no 0.000 0 0
1 6 DG Q2 45 no 100.0 100.0 2.077 2.077 0.000 1 0 no 0.014 0 0
1 6 DG Q5' 32 no 100.0 0.0 0.000 0.009 0.009 2 0 no 0.210 0 0
1 7 DG Q2' 7 no 100.0 99.4 1.170 1.177 0.007 12 0 no 0.124 0 0
1 7 DG Q2 44 no 100.0 100.0 2.072 2.072 0.000 1 0 no 0.000 0 0
1 7 DG Q5' 31 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 8 DG Q2' 20 no 100.0 100.0 0.888 0.888 0.000 8 0 no 0.000 0 0
1 8 DG Q2 43 no 100.0 100.0 1.658 1.658 0.000 1 0 no 0.039 0 0
1 8 DG Q5' 30 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.027 0 0
1 9 DT Q2' 19 no 100.0 99.1 0.694 0.700 0.006 8 0 no 0.152 0 0
1 10 DG Q2' 6 no 100.0 100.0 1.641 1.641 0.000 12 0 no 0.000 0 0
1 10 DG Q2 42 no 100.0 100.0 1.908 1.908 0.000 1 0 no 0.010 0 0
1 10 DG Q5' 29 no 100.0 0.0 0.000 0.007 0.007 2 0 no 0.216 0 0
1 11 DG Q2' 5 no 100.0 99.9 0.976 0.977 0.001 12 0 no 0.074 0 0
1 11 DG Q2 41 no 100.0 100.0 1.864 1.864 0.000 1 0 no 0.000 0 0
1 11 DG Q5' 28 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 12 DG Q2' 18 no 100.0 100.0 0.837 0.837 0.000 8 0 no 0.000 0 0
1 12 DG Q2 40 no 100.0 100.0 1.761 1.762 0.001 1 0 no 0.047 0 0
1 12 DG Q5' 27 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.043 0 0
1 13 DT Q2' 17 no 100.0 100.0 0.806 0.806 0.000 8 0 no 0.000 0 0
1 14 DG Q2' 4 no 100.0 100.0 0.905 0.905 0.000 12 0 no 0.000 0 0
1 14 DG Q2 39 no 100.0 100.0 1.858 1.858 0.000 1 0 no 0.000 0 0
1 14 DG Q5' 26 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.068 0 0
1 15 DG Q2' 10 no 100.0 98.4 1.025 1.041 0.016 11 0 no 0.148 0 0
1 15 DG Q2 38 no 100.0 100.0 1.693 1.693 0.000 1 0 no 0.017 0 0
1 15 DG Q5' 25 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 16 DG Q2' 12 no 100.0 99.3 0.725 0.730 0.005 10 0 no 0.097 0 0
1 16 DG Q2 37 no 100.0 100.0 1.346 1.347 0.000 1 0 no 0.021 0 0
1 16 DG Q5' 24 no 100.0 87.2 0.002 0.002 0.000 3 0 no 0.093 0 0
1 17 DT Q2' 16 no 100.0 100.0 0.771 0.771 0.000 8 0 no 0.000 0 0
1 17 DT Q5' 15 no 80.0 97.4 0.239 0.245 0.006 8 0 no 0.112 0 0
2 1 DA Q2' 11 no 100.0 99.8 0.494 0.495 0.001 10 0 no 0.032 0 0
2 1 DA Q5' 23 no 100.0 91.3 0.166 0.182 0.016 6 0 no 0.215 0 0
2 1 DA Q6 36 no 100.0 100.0 0.846 0.846 0.000 1 0 no 0.014 0 0
2 2 DG Q2' 14 no 100.0 100.0 0.781 0.781 0.000 9 0 no 0.007 0 0
2 2 DG Q2 35 no 100.0 100.0 1.608 1.609 0.001 1 0 no 0.049 0 0
stop_
save_
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