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 |
|
|
632212 |
6h1k   |
34302 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6h1k
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 49
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 1
_Stereo_assign_list.Deassign_percentage 2.0
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 0.389
_Stereo_assign_list.Total_e_high_states 47.604
_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 DG Q2' 28 no 20.0 96.2 0.002 0.002 0.000 3 0 no 0.023 0 0
1 1 DG Q2 49 no 100.0 100.0 2.147 2.147 0.000 1 0 no 0.023 0 0
1 2 DG Q2' 17 no 100.0 100.0 0.466 0.467 0.000 5 0 no 0.031 0 0
1 2 DG Q2 48 no 100.0 100.0 1.648 1.648 0.000 1 0 no 0.008 0 0
1 3 DG Q2' 5 no 100.0 100.0 0.638 0.638 0.000 7 0 no 0.047 0 0
1 4 DA Q2' 24 no 100.0 100.0 0.300 0.300 0.000 4 0 no 0.021 0 0
1 5 DG Q2' 23 no 100.0 99.3 0.291 0.293 0.002 4 0 no 0.139 0 0
1 5 DG Q2 47 no 100.0 100.0 1.783 1.783 0.000 1 0 no 0.031 0 0
1 5 DG Q5' 22 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.083 0 0
1 6 DG Q2' 21 no 100.0 100.0 0.305 0.305 0.000 4 0 no 0.009 0 0
1 6 DG Q2 46 no 100.0 100.0 1.550 1.550 0.000 1 0 no 0.008 0 0
1 7 DC Q2' 10 no 100.0 100.0 0.743 0.743 0.000 6 0 no 0.060 0 0
1 7 DC Q4 27 no 100.0 100.0 3.561 3.561 0.000 3 0 no 0.020 0 0
1 8 DG Q2' 4 no 100.0 99.9 0.738 0.738 0.001 7 0 no 0.055 0 0
1 9 DT Q2' 16 no 90.0 100.0 0.309 0.309 0.000 5 0 no 0.015 0 0
1 9 DT Q5' 9 no 30.0 99.8 0.186 0.187 0.000 6 0 no 0.047 0 0
1 10 DG Q2' 15 no 100.0 100.0 1.980 1.980 0.000 5 0 no 0.019 0 0
1 11 DG Q2' 14 no 100.0 99.8 0.573 0.574 0.001 5 0 no 0.084 0 0
1 11 DG Q2 45 no 100.0 100.0 1.450 1.450 0.000 1 0 no 0.030 0 0
1 12 DC Q2' 2 no 100.0 100.0 1.392 1.393 0.000 8 0 no 0.037 0 0
1 12 DC Q4 13 no 100.0 100.0 2.111 2.111 0.000 5 0 no 0.029 0 0
1 13 DC Q2' 1 no 100.0 66.1 0.321 0.485 0.164 8 0 no 0.907 0 2
1 13 DC Q4 12 no 100.0 100.0 3.105 3.105 0.000 5 0 no 0.014 0 0
1 14 DT Q2' 3 no 100.0 59.0 0.307 0.520 0.213 7 0 yes 0.661 0 5
1 15 DG Q2' 8 no 70.0 99.7 0.006 0.006 0.000 6 0 no 0.012 0 0
1 15 DG Q2 44 no 100.0 100.0 1.891 1.891 0.000 1 0 no 0.041 0 0
1 16 DG Q2' 26 no 100.0 99.9 0.236 0.237 0.000 3 0 no 0.042 0 0
1 16 DG Q2 43 no 100.0 100.0 1.922 1.923 0.000 1 0 no 0.010 0 0
1 17 DG Q2' 34 no 100.0 100.0 0.305 0.305 0.000 2 0 no 0.000 0 0
1 17 DG Q2 42 no 100.0 100.0 1.623 1.623 0.000 1 0 no 0.054 0 0
1 18 DC Q2' 33 no 100.0 100.0 0.763 0.764 0.000 2 0 no 0.026 0 0
1 19 DG Q2' 20 no 80.0 98.8 0.003 0.003 0.000 4 0 no 0.011 0 0
1 19 DG Q2 41 no 100.0 100.0 1.797 1.797 0.000 1 0 no 0.010 0 0
1 20 DG Q2' 19 no 90.0 99.7 0.211 0.212 0.001 4 0 no 0.054 0 0
1 20 DG Q2 40 no 100.0 100.0 1.389 1.389 0.000 1 0 no 0.022 0 0
1 21 DG Q2' 7 no 100.0 99.9 0.512 0.512 0.000 6 0 no 0.041 0 0
1 21 DG Q2 39 no 100.0 100.0 1.411 1.411 0.000 1 0 no 0.023 0 0
1 22 DA Q2' 25 no 100.0 99.6 0.400 0.402 0.002 3 0 no 0.103 0 0
1 22 DA Q5' 32 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.005 0 0
1 23 DC Q2' 18 no 100.0 99.9 0.503 0.504 0.000 4 0 no 0.062 0 0
1 24 DT Q2' 6 no 100.0 100.0 0.567 0.567 0.000 6 0 no 0.023 0 0
1 24 DT Q5' 31 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.023 0 0
1 25 DG Q2 38 no 100.0 100.0 1.968 1.968 0.000 1 0 no 0.010 0 0
1 26 DG Q2' 11 no 100.0 100.0 1.175 1.175 0.000 5 0 no 0.016 0 0
1 26 DG Q2 37 no 100.0 100.0 1.514 1.514 0.000 1 0 no 0.020 0 0
1 27 DG Q2' 30 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 27 DG Q2 36 no 100.0 100.0 1.463 1.463 0.000 1 0 no 0.027 0 0
1 28 DG Q2' 29 no 100.0 100.0 0.316 0.316 0.000 2 0 no 0.000 0 0
1 28 DG Q2 35 no 100.0 100.0 1.336 1.336 0.000 1 0 no 0.021 0 0
stop_
save_
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