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 |
|
|
372955 |
1dl4   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1dl4
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 42
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 2
_Stereo_assign_list.Deassign_percentage 4.8
_Stereo_assign_list.Model_count 1
_Stereo_assign_list.Total_e_low_states 2.320
_Stereo_assign_list.Total_e_high_states 111.593
_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' 1 no 100.0 99.3 6.798 6.845 0.047 14 5 no 0.156 0 0
1 1 DC Q5' 11 no 100.0 99.8 1.365 1.368 0.002 10 3 no 0.049 0 0
1 2 DG Q2' 7 no 100.0 99.4 3.837 3.858 0.021 10 0 no 0.133 0 0
1 2 DG Q5' 9 no 100.0 98.3 3.600 3.664 0.063 10 2 no 0.147 0 0
1 3 DG Q2' 26 no 100.0 100.0 5.115 5.117 0.002 6 0 no 0.035 0 0
1 3 DG Q5' 37 no 100.0 99.9 2.295 2.298 0.003 2 0 no 0.054 0 0
1 4 DA Q2' 15 no 100.0 99.9 1.975 1.978 0.002 9 0 no 0.048 0 0
1 4 DA Q5' 40 no 100.0 100.0 0.002 0.002 0.000 1 0 no 0.045 0 0
1 5 DC Q2' 16 no 100.0 99.8 4.876 4.884 0.008 9 2 no 0.070 0 0
1 5 DC Q5' 19 no 100.0 98.9 1.960 1.981 0.021 7 2 no 0.100 0 0
1 6 DA Q2' 8 no 100.0 97.9 2.766 2.824 0.058 10 2 no 0.181 0 0
1 6 DA Q5' 27 no 100.0 95.1 0.635 0.668 0.033 4 2 no 0.181 0 0
1 7 DA Q2' 25 no 100.0 100.0 5.178 5.179 0.001 6 0 no 0.035 0 0
1 7 DA Q5' 36 no 100.0 100.0 1.530 1.530 0.000 2 0 no 0.000 0 0
1 8 DG Q2' 24 no 100.0 100.0 4.193 4.193 0.000 6 0 no 0.003 0 0
1 8 DG Q5' 35 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 9 DA Q2' 23 no 100.0 99.2 3.817 3.848 0.031 6 0 no 0.142 0 0
1 9 DA Q5' 34 no 100.0 100.0 0.001 0.001 0.000 2 0 no 0.030 0 0
1 10 DA Q2' 14 no 100.0 99.1 3.884 3.919 0.034 9 0 no 0.133 0 0
1 10 DA Q5' 33 no 100.0 100.0 0.010 0.010 0.000 2 0 no 0.101 0 0
1 11 DG Q2' 22 no 100.0 99.8 2.594 2.598 0.004 6 0 no 0.051 0 0
2 1 DC Q2' 4 no 100.0 98.9 5.509 5.570 0.061 11 0 no 0.234 0 0
2 1 DC Q5' 13 no 100.0 89.8 2.135 2.377 0.243 9 0 no 0.440 0 0
2 2 DT Q2' 6 no 100.0 95.5 5.051 5.291 0.239 10 0 no 0.363 0 0
2 2 DT Q5' 32 no 100.0 98.6 0.471 0.478 0.007 2 0 no 0.081 0 0
2 3 DT Q2' 18 no 100.0 99.3 3.879 3.907 0.028 8 0 no 0.158 0 0
2 4 DC Q2' 12 no 100.0 99.9 3.781 3.783 0.002 9 0 no 0.045 0 0
2 4 DC Q5' 39 no 100.0 100.0 0.531 0.531 0.000 1 0 no 0.000 0 0
2 5 DT Q2' 21 no 100.0 91.4 6.224 6.813 0.589 6 0 yes 0.767 0 1
2 5 DT Q5' 38 no 100.0 100.0 0.524 0.524 0.000 1 0 no 0.000 0 0
2 6 DT Q2' 10 no 100.0 96.6 4.136 4.279 0.144 10 3 no 0.264 0 0
2 6 DT Q5' 28 no 100.0 75.7 0.075 0.100 0.024 4 3 no 0.156 0 0
2 7 DG Q2' 5 no 100.0 85.9 3.624 4.218 0.594 10 0 yes 0.621 0 1
2 7 DG Q5' 31 no 100.0 99.2 0.663 0.668 0.005 2 0 no 0.071 0 0
2 8 DT Q2' 17 no 100.0 99.9 2.409 2.411 0.002 8 0 no 0.042 0 0
2 8 DT Q5' 30 no 100.0 99.5 0.831 0.836 0.005 2 0 no 0.063 0 0
2 9 DC Q2' 3 no 100.0 99.8 3.635 3.640 0.006 12 1 no 0.065 0 0
2 9 DC Q5' 42 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
2 10 DC Q2' 2 no 100.0 99.6 5.526 5.546 0.020 12 1 no 0.134 0 0
2 10 DC Q5' 41 no 100.0 100.0 0.031 0.031 0.000 1 1 no 0.000 0 0
2 11 DG Q2' 20 no 100.0 99.8 2.991 2.996 0.005 6 0 no 0.048 0 0
2 11 DG Q5' 29 no 100.0 98.3 0.815 0.829 0.014 2 0 no 0.114 0 0
stop_
save_
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