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 |
|
|
577069 |
2mhx   |
19659 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2mhx
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 32
_Stereo_assign_list.Swap_count 10
_Stereo_assign_list.Swap_percentage 31.3
_Stereo_assign_list.Deassign_count 12
_Stereo_assign_list.Deassign_percentage 37.5
_Stereo_assign_list.Model_count 8
_Stereo_assign_list.Total_e_low_states 23.642
_Stereo_assign_list.Total_e_high_states 107.409
_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' 4 no 75.0 0.8 0.040 4.769 4.730 6 0 yes 1.711 16 32
1 1 DC Q4 32 no 100.0 99.7 3.101 3.111 0.009 1 0 no 0.111 0 0
1 2 DG Q2 31 no 100.0 99.9 3.117 3.122 0.005 1 0 no 0.079 0 0
1 3 DG Q2' 13 no 100.0 95.8 1.312 1.369 0.057 2 0 no 0.250 0 0
1 3 DG Q2 30 no 100.0 99.8 3.155 3.162 0.007 1 0 no 0.099 0 0
1 4 DA Q2' 9 yes 100.0 72.4 2.215 3.060 0.846 4 0 yes 0.801 0 16
1 4 DA Q6 29 no 100.0 99.9 2.782 2.785 0.003 1 0 no 0.060 0 0
1 5 DC Q2' 3 yes 100.0 68.8 6.892 10.013 3.120 6 0 yes 1.271 16 16
1 5 DC Q4 28 no 100.0 99.8 3.062 3.067 0.005 1 0 no 0.080 0 0
1 7 DA Q2' 8 no 100.0 1.1 0.034 3.203 3.169 4 0 yes 1.647 8 16
1 7 DA Q6 27 no 100.0 100.0 2.825 2.825 0.000 1 0 no 0.021 0 0
1 8 DG Q2' 26 yes 100.0 99.8 0.460 0.461 0.001 1 0 no 0.038 0 0
1 8 DG Q2 25 no 100.0 99.8 3.155 3.161 0.006 1 0 no 0.088 0 0
1 9 DA Q2' 12 yes 100.0 73.6 2.180 2.960 0.780 2 0 yes 0.827 0 9
1 9 DA Q6 24 no 100.0 99.8 2.785 2.789 0.005 1 0 no 0.102 0 0
1 10 DA Q2' 23 no 100.0 100.0 0.032 0.032 0.000 1 0 no 0.000 0 0
1 10 DA Q6 22 no 100.0 100.0 2.764 2.765 0.001 1 0 no 0.042 0 0
1 11 DG Q2' 7 yes 100.0 38.6 0.806 2.088 1.282 4 0 yes 0.804 0 16
1 11 DG Q2 21 no 100.0 99.8 3.108 3.115 0.007 1 0 no 0.099 0 0
2 1 DC Q4 20 no 100.0 99.6 3.138 3.151 0.013 1 0 no 0.149 0 0
2 3 DT Q2' 19 yes 100.0 100.0 0.447 0.447 0.000 1 0 no 0.014 0 0
2 4 DC Q2' 10 no 100.0 65.3 2.434 3.726 1.291 3 0 yes 0.798 0 20
2 4 DC Q4 18 no 100.0 99.7 3.124 3.132 0.008 1 0 no 0.125 0 0
2 6 DT Q2' 2 yes 100.0 74.5 4.570 6.138 1.567 6 0 yes 0.840 0 16
2 7 DG Q2' 5 yes 100.0 78.4 3.709 4.729 1.019 5 0 yes 1.086 3 8
2 7 DG Q2 17 no 100.0 99.9 3.098 3.103 0.004 1 0 no 0.073 0 0
2 9 DC Q2' 1 yes 100.0 44.4 2.399 5.404 3.005 7 0 yes 1.270 14 24
2 9 DC Q4 16 no 100.0 99.8 3.046 3.051 0.005 1 0 no 0.079 0 0
2 10 DC Q2' 6 no 100.0 73.3 6.407 8.746 2.339 4 0 yes 1.148 8 29
2 10 DC Q4 15 no 100.0 99.8 3.064 3.069 0.005 1 0 no 0.090 0 0
2 11 DG Q2' 11 yes 100.0 80.7 1.456 1.805 0.349 2 0 yes 0.587 0 8
2 11 DG Q2 14 no 100.0 99.9 3.048 3.052 0.003 1 0 no 0.069 0 0
stop_
save_
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