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 |
|
|
577089 |
2mhz   |
19661 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2mhz
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 33
_Stereo_assign_list.Swap_count 9
_Stereo_assign_list.Swap_percentage 27.3
_Stereo_assign_list.Deassign_count 12
_Stereo_assign_list.Deassign_percentage 36.4
_Stereo_assign_list.Model_count 8
_Stereo_assign_list.Total_e_low_states 33.120
_Stereo_assign_list.Total_e_high_states 114.342
_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' 5 no 100.0 65.3 4.700 7.198 2.498 5 0 yes 1.153 8 32
1 1 DC Q4 33 no 100.0 99.9 2.997 3.001 0.004 1 0 no 0.068 0 0
1 2 DG Q2 32 no 100.0 99.9 3.017 3.019 0.002 1 0 no 0.058 0 0
1 3 DG Q2' 9 no 100.0 66.6 1.463 2.196 0.733 3 0 yes 0.768 0 8
1 3 DG Q2 31 no 100.0 99.8 3.129 3.134 0.005 1 0 no 0.076 0 0
1 4 DA Q2' 3 yes 100.0 35.6 2.313 6.496 4.183 7 0 yes 1.672 8 27
1 4 DA Q6 30 no 100.0 100.0 2.709 2.710 0.001 1 0 no 0.045 0 0
1 5 DC Q2' 2 yes 100.0 2.6 0.213 8.202 7.988 7 0 yes 1.943 24 24
1 5 DC Q4 29 no 100.0 99.6 3.241 3.254 0.013 1 0 no 0.138 0 0
1 7 DA Q2' 14 no 100.0 92.8 3.513 3.784 0.271 2 0 no 0.483 0 0
1 7 DA Q6 28 no 100.0 99.9 2.839 2.842 0.003 1 0 no 0.080 0 0
1 8 DG Q2' 13 yes 100.0 99.4 2.126 2.139 0.013 2 0 no 0.234 0 0
1 8 DG Q2 27 no 100.0 99.8 3.161 3.166 0.006 1 0 no 0.083 0 0
1 9 DA Q2' 12 yes 100.0 82.2 2.277 2.769 0.491 2 0 yes 0.641 0 8
1 9 DA Q6 26 no 100.0 99.9 2.736 2.739 0.003 1 0 no 0.095 0 0
1 10 DA Q2' 11 no 100.0 85.5 1.360 1.591 0.231 2 0 no 0.488 0 0
1 10 DA Q6 25 no 100.0 100.0 2.751 2.752 0.001 1 0 no 0.035 0 0
1 11 DG Q2' 10 yes 100.0 63.0 0.479 0.760 0.281 2 0 no 0.484 0 0
1 11 DG Q2 24 no 100.0 99.8 3.135 3.142 0.007 1 0 no 0.103 0 0
2 1 DC Q4 23 no 100.0 99.6 3.179 3.192 0.013 1 0 no 0.139 0 0
2 3 DT Q2' 22 yes 100.0 93.7 0.755 0.806 0.051 1 0 no 0.237 0 0
2 4 DC Q2' 8 no 100.0 61.6 2.979 4.834 1.855 3 0 yes 0.866 0 24
2 4 DC Q4 21 no 100.0 99.9 3.019 3.023 0.004 1 0 no 0.080 0 0
2 6 DT Q2' 6 yes 100.0 54.6 3.082 5.641 2.559 4 0 yes 1.676 8 8
2 7 DG Q2' 7 no 100.0 74.3 1.548 2.083 0.535 3 0 yes 0.716 0 8
2 7 DG Q2 20 no 100.0 99.9 3.157 3.162 0.005 1 0 no 0.084 0 0
2 8 DT Q2' 19 yes 100.0 32.6 0.646 1.980 1.333 1 0 yes 1.230 8 8
2 9 DC Q2' 1 no 100.0 18.1 1.232 6.809 5.577 7 0 yes 1.513 19 32
2 9 DC Q4 18 no 100.0 99.8 3.070 3.075 0.006 1 0 no 0.082 0 0
2 10 DC Q2' 4 no 100.0 41.7 2.816 6.758 3.942 5 0 yes 1.452 14 32
2 10 DC Q4 17 no 100.0 99.8 3.058 3.064 0.006 1 0 no 0.092 0 0
2 11 DG Q2' 16 yes 100.0 73.2 1.338 1.828 0.490 1 0 yes 0.707 0 8
2 11 DG Q2 15 no 100.0 99.7 3.185 3.195 0.010 1 0 no 0.113 0 0
stop_
save_
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