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 |
|
|
372856 |
1dgo   |
4536 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1dgo
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 28
_Stereo_assign_list.Swap_count 25
_Stereo_assign_list.Swap_percentage 89.3
_Stereo_assign_list.Deassign_count 1
_Stereo_assign_list.Deassign_percentage 3.6
_Stereo_assign_list.Model_count 9
_Stereo_assign_list.Total_e_low_states 0.564
_Stereo_assign_list.Total_e_high_states 65.250
_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 DA Q2' 28 no 100.0 100.0 0.044 0.044 0.000 1 0 no 0.233 0 0
1 2 DG Q2' 21 yes 100.0 98.7 0.162 0.164 0.002 2 0 no 0.044 0 0
1 2 DG Q2 27 yes 100.0 100.0 2.448 2.448 0.000 1 0 no 0.000 0 0
1 3 DG Q2' 13 yes 100.0 99.9 0.494 0.494 0.001 4 0 no 0.027 0 0
1 3 DG Q2 26 yes 100.0 100.0 2.450 2.450 0.000 1 0 no 0.000 0 0
1 4 DA Q2' 6 yes 100.0 80.7 1.077 1.335 0.258 5 0 yes 0.556 0 6
1 4 DA Q6 25 no 100.0 100.0 2.211 2.211 0.000 1 0 no 0.000 0 0
1 5 DT Q2' 5 yes 100.0 99.8 0.942 0.944 0.002 6 0 no 0.041 0 0
1 6 DC Q2' 4 yes 100.0 99.9 1.856 1.858 0.001 6 0 no 0.034 0 0
1 6 DC Q4 19 yes 100.0 100.0 4.588 4.588 0.000 3 0 no 0.000 0 0
1 7 DC Q2' 12 yes 100.0 99.3 0.821 0.827 0.006 4 0 no 0.085 0 0
1 7 DC Q4 18 yes 100.0 100.0 4.666 4.666 0.000 3 0 no 0.000 0 0
1 8 DT Q2' 11 yes 100.0 95.9 0.591 0.616 0.025 4 0 no 0.164 0 0
1 9 DU Q2' 17 yes 100.0 99.6 2.801 2.811 0.010 3 0 no 0.092 0 0
1 10 DT Q2' 10 yes 100.0 90.7 0.929 1.024 0.095 4 0 no 0.618 0 1
1 11 DT Q2' 16 yes 100.0 99.5 0.627 0.630 0.003 3 0 no 0.088 0 0
1 12 DG Q2' 9 yes 100.0 100.0 3.240 3.242 0.001 4 0 no 0.092 0 0
1 12 DG Q2 24 yes 100.0 100.0 2.479 2.479 0.000 1 0 no 0.000 0 0
1 13 DG Q2' 8 yes 100.0 100.0 3.699 3.699 0.000 4 0 no 0.003 0 0
1 13 DG Q2 23 yes 100.0 100.0 2.432 2.432 0.000 1 0 no 0.000 0 0
1 14 DA Q2' 3 yes 100.0 96.2 4.031 4.189 0.158 6 0 no 0.401 0 0
1 14 DA Q6 22 no 100.0 100.0 2.206 2.206 0.000 1 0 no 0.000 0 0
1 15 DT Q2' 2 yes 100.0 100.0 4.327 4.327 0.000 6 0 no 0.017 0 0
1 16 DC Q2' 1 yes 100.0 100.0 3.487 3.488 0.001 6 0 no 0.032 0 0
1 16 DC Q4 15 yes 100.0 100.0 4.463 4.463 0.000 3 0 no 0.000 0 0
1 17 DC Q2' 7 yes 100.0 100.0 2.700 2.700 0.000 4 0 no 0.013 0 0
1 17 DC Q4 14 yes 100.0 100.0 4.513 4.513 0.000 3 0 no 0.000 0 0
1 18 DT Q2' 20 yes 100.0 100.0 0.402 0.402 0.000 2 0 no 0.000 0 0
stop_
save_
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