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 |
|
|
493205 |
2o82   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2o82
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 45
_Stereo_assign_list.Swap_count 20
_Stereo_assign_list.Swap_percentage 44.4
_Stereo_assign_list.Deassign_count 0
_Stereo_assign_list.Deassign_percentage 0.0
_Stereo_assign_list.Model_count 11
_Stereo_assign_list.Total_e_low_states 0.172
_Stereo_assign_list.Total_e_high_states 22.962
_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 DC Q2' 19 no 0.0 0.0 0.000 0.009 0.009 4 0 no 0.221 0 0
1 1 DC Q4 45 yes 100.0 100.0 1.171 1.171 0.000 1 0 no 0.055 0 0
1 2 DC Q2' 18 no 100.0 0.0 0.000 0.009 0.009 4 0 no 0.203 0 0
1 2 DC Q4 44 yes 100.0 100.0 1.121 1.121 0.000 1 0 no 0.020 0 0
1 3 DA Q2' 17 no 100.0 0.0 0.000 0.005 0.005 4 0 no 0.151 0 0
1 3 DA Q6 43 yes 100.0 100.0 1.015 1.015 0.000 1 0 no 0.000 0 0
1 4 DA Q2' 16 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.080 0 0
1 4 DA Q6 42 yes 100.0 100.0 0.905 0.905 0.000 1 0 no 0.001 0 0
1 5 DA Q2' 15 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.078 0 0
1 5 DA Q6 41 yes 100.0 100.0 0.979 0.979 0.000 1 0 no 0.014 0 0
1 6 DG Q2' 22 no 9.1 61.3 0.006 0.010 0.004 3 0 no 0.145 0 0
1 6 DG Q2 40 yes 100.0 100.0 1.136 1.136 0.000 1 0 no 0.001 0 0
1 8 DA Q2' 14 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.083 0 0
1 8 DA Q6 39 yes 100.0 100.0 1.110 1.111 0.000 1 0 no 0.059 0 0
1 9 DC Q2' 13 no 100.0 0.0 0.000 0.007 0.007 4 0 no 0.154 0 0
1 9 DC Q4 38 yes 100.0 100.0 1.101 1.101 0.000 1 0 no 0.012 0 0
1 10 DC Q2' 21 no 54.5 94.9 0.024 0.025 0.001 3 0 no 0.103 0 0
1 10 DC Q4 37 yes 100.0 100.0 1.152 1.152 0.000 1 0 no 0.035 0 0
1 11 DG Q2' 12 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.113 0 0
1 11 DG Q2 36 yes 100.0 100.0 1.243 1.243 0.000 1 0 no 0.006 0 0
1 12 DG Q2' 11 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.171 0 0
1 12 DG Q2 35 yes 100.0 100.0 1.161 1.161 0.000 1 0 no 0.011 0 0
1 13 DG Q2' 25 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.055 0 0
1 13 DG Q2 34 yes 100.0 100.0 1.194 1.194 0.000 1 0 no 0.061 0 0
2 1 DC Q2' 10 no 100.0 0.0 0.000 0.009 0.009 4 0 no 0.242 0 0
2 1 DC Q4 33 yes 100.0 100.0 1.156 1.156 0.000 1 0 no 0.053 0 0
2 2 DC Q2' 20 no 100.0 0.7 0.000 0.006 0.006 3 0 no 0.173 0 0
2 2 DC Q4 32 yes 100.0 100.0 1.044 1.045 0.001 1 0 no 0.053 0 0
2 3 DC Q2' 9 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.096 0 0
2 3 DC Q4 31 yes 100.0 100.0 1.207 1.207 0.000 1 0 no 0.005 0 0
2 4 DG Q2' 8 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.094 0 0
2 4 DG Q2 30 yes 100.0 100.0 1.246 1.246 0.000 1 0 no 0.002 0 0
2 5 DG Q2' 7 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.118 0 0
2 5 DG Q2 29 yes 100.0 100.0 1.341 1.341 0.000 1 0 no 0.000 0 0
2 6 DT Q2' 6 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.112 0 0
2 7 DC Q2' 5 no 100.0 0.0 0.000 0.020 0.020 4 0 no 0.304 0 0
2 8 DC Q2' 1 no 100.0 0.0 0.000 0.048 0.048 6 0 no 0.413 0 0
2 8 DC Q4 28 yes 100.0 100.0 1.136 1.136 0.000 1 0 no 0.024 0 0
2 9 DT Q2' 24 no 100.0 0.0 0.000 0.008 0.008 2 0 no 0.190 0 0
2 10 DT Q2' 4 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.150 0 0
2 11 DT Q2' 2 no 100.0 64.0 0.013 0.021 0.007 5 0 no 0.178 0 0
2 12 DG Q2' 3 no 100.0 0.0 0.000 0.008 0.008 4 0 no 0.230 0 0
2 12 DG Q2 27 yes 100.0 99.9 1.114 1.114 0.001 1 0 no 0.080 0 0
2 13 DG Q2' 23 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.067 0 0
2 13 DG Q2 26 yes 100.0 100.0 1.214 1.214 0.000 1 0 no 0.006 0 0
stop_
save_
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