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 |
|
|
633683 |
6a7y   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6a7y
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 47
_Stereo_assign_list.Swap_count 13
_Stereo_assign_list.Swap_percentage 27.7
_Stereo_assign_list.Deassign_count 0
_Stereo_assign_list.Deassign_percentage 0.0
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 0.406
_Stereo_assign_list.Total_e_high_states 13.188
_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' 1 no 50.0 99.3 0.115 0.116 0.001 11 1 no 0.775 0 2
1 1 DG Q2 34 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 1 DG Q5' 23 no 30.0 86.2 0.101 0.117 0.016 5 1 no 0.775 0 2
1 2 DG Q2' 2 no 80.0 47.6 0.059 0.123 0.064 10 0 no 0.498 0 0
1 2 DG Q2 43 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.027 0 0
1 2 DG Q5' 47 no 70.0 100.0 0.051 0.051 0.000 1 0 no 0.000 0 0
1 3 DT Q2' 33 yes 100.0 98.5 1.866 1.895 0.029 3 0 no 0.249 0 0
1 3 DT Q5' 46 no 50.0 96.8 0.658 0.679 0.022 1 0 no 0.458 0 0
1 4 DT Q2' 11 yes 100.0 99.9 0.849 0.850 0.001 8 0 no 0.064 0 0
1 4 DT Q5' 32 no 100.0 99.9 0.084 0.084 0.000 3 0 no 0.024 0 0
1 5 DT Q2' 10 yes 100.0 98.9 0.299 0.302 0.003 8 0 no 0.067 0 0
1 5 DT Q5' 22 no 100.0 93.2 0.008 0.008 0.001 5 0 no 0.066 0 0
1 6 DT Q2' 20 no 100.0 99.2 0.012 0.012 0.000 6 0 no 0.019 0 0
1 7 DG Q2' 9 no 100.0 97.9 0.017 0.018 0.000 8 0 no 0.182 0 0
1 8 DG Q2' 29 yes 100.0 96.5 0.104 0.108 0.004 4 0 no 0.094 0 0
1 8 DG Q2 45 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 9 DG Q2' 15 yes 100.0 99.8 0.632 0.634 0.001 7 0 no 0.050 0 0
1 9 DG Q2 42 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 10 DG Q2' 14 no 50.0 87.1 0.044 0.050 0.006 7 0 no 0.173 0 0
1 10 DG Q2 44 no 100.0 100.0 0.001 0.001 0.000 1 0 no 0.063 0 0
1 11 DT Q2' 16 yes 100.0 97.3 1.189 1.222 0.032 7 2 no 0.383 0 0
1 11 DT Q5' 36 no 40.0 88.7 0.200 0.225 0.025 3 2 no 0.383 0 0
1 12 DT Q2' 8 yes 100.0 100.0 0.358 0.358 0.000 8 0 no 0.000 0 0
1 12 DT Q5' 31 no 90.0 87.6 0.023 0.027 0.003 3 0 no 0.091 0 0
1 13 DT Q2' 7 no 50.0 6.8 0.002 0.031 0.029 8 0 no 0.269 0 0
1 13 DT Q5' 19 no 90.0 80.6 0.038 0.047 0.009 6 0 no 0.198 0 0
1 14 DT Q2' 28 yes 100.0 99.9 0.468 0.469 0.001 4 0 no 0.083 0 0
1 15 DG Q2' 13 no 100.0 58.2 0.043 0.073 0.031 7 0 no 0.184 0 0
1 15 DG Q2 41 no 20.0 100.0 0.003 0.003 0.000 2 0 no 0.000 0 0
1 16 DG Q2' 30 no 100.0 99.7 0.006 0.006 0.000 3 0 no 0.110 0 0
1 16 DG Q2 27 no 20.0 93.8 0.080 0.085 0.005 4 0 no 0.107 0 0
1 17 DG Q2' 18 yes 100.0 98.7 0.250 0.253 0.003 6 0 no 0.079 0 0
1 17 DG Q2 40 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 18 DG Q2' 6 yes 100.0 99.6 0.543 0.545 0.002 8 0 no 0.057 0 0
1 18 DG Q2 26 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 1 DT Q2' 5 no 40.0 27.5 0.008 0.028 0.020 8 0 no 0.306 0 0
2 1 DT Q5' 25 no 100.0 99.5 1.286 1.293 0.007 4 0 no 0.146 0 0
2 2 DG Q2' 12 no 100.0 92.4 0.084 0.091 0.007 8 1 no 0.467 0 0
2 3 DG Q2' 4 yes 100.0 99.9 0.203 0.203 0.000 8 0 no 0.045 0 0
2 3 DG Q2 35 no 60.0 98.7 0.040 0.041 0.001 3 1 no 0.049 0 0
2 4 DG Q2' 39 yes 80.0 90.4 0.151 0.167 0.016 2 0 no 0.314 0 0
2 4 DG Q2 38 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 4 DG Q5' 24 no 100.0 97.4 1.131 1.161 0.030 4 0 no 0.255 0 0
2 5 DG Q2' 3 no 60.0 29.6 0.014 0.048 0.033 9 0 no 0.500 0 1
2 5 DG Q5' 17 no 80.0 29.9 0.001 0.002 0.001 6 0 no 0.063 0 0
2 6 DA Q2' 21 yes 100.0 99.9 0.894 0.895 0.001 5 0 no 0.073 0 0
2 6 DA Q5' 37 no 50.0 100.0 0.869 0.869 0.000 2 0 no 0.000 0 0
stop_
save_
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