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 |
|
|
601064 |
5i2v   |
30012 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_5i2v
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 46
_Stereo_assign_list.Swap_count 9
_Stereo_assign_list.Swap_percentage 19.6
_Stereo_assign_list.Deassign_count 16
_Stereo_assign_list.Deassign_percentage 34.8
_Stereo_assign_list.Model_count 11
_Stereo_assign_list.Total_e_low_states 11.200
_Stereo_assign_list.Total_e_high_states 24.222
_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 DA Q2' 33 no 100.0 0.0 0.000 0.002 0.002 3 0 no 0.161 0 0
1 1 DA Q5' 44 no 36.4 72.7 0.507 0.697 0.190 2 0 no 0.956 0 4
1 2 DG Q2' 6 no 100.0 11.3 0.050 0.439 0.389 8 1 yes 1.020 1 6
1 2 DG Q5' 38 no 81.8 60.2 0.008 0.014 0.006 3 1 no 0.384 0 0
1 3 DG Q2' 8 yes 100.0 94.8 0.780 0.823 0.043 7 0 no 0.216 0 0
1 3 DG Q5' 26 no 36.4 77.7 0.015 0.019 0.004 4 0 no 0.154 0 0
1 4 DG Q2' 7 no 45.5 29.4 0.248 0.842 0.594 7 0 yes 1.143 2 9
1 4 DG Q5' 46 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 5 DC Q2' 21 yes 81.8 70.5 0.106 0.150 0.044 5 2 no 0.252 0 0
1 5 DC Q5' 37 no 9.1 12.2 0.002 0.013 0.012 3 1 no 0.218 0 0
1 6 DG Q2' 1 no 100.0 0.0 0.000 0.187 0.187 10 2 no 0.463 0 0
1 6 DG Q5' 2 yes 90.9 84.3 0.386 0.458 0.072 10 3 no 0.395 0 0
1 7 DG Q2' 18 yes 100.0 94.4 0.478 0.506 0.028 5 0 no 0.188 0 0
1 7 DG Q5' 43 no 100.0 0.0 0.000 0.486 0.486 2 0 yes 1.064 1 9
1 8 DT Q2' 11 no 0.0 0.0 0.000 0.484 0.484 6 0 yes 1.239 1 7
1 8 DT Q5' 25 yes 81.8 81.2 0.312 0.384 0.072 4 0 no 0.446 0 0
1 9 DG Q2' 32 no 100.0 98.7 0.026 0.026 0.000 3 0 no 0.061 0 0
1 9 DG Q2 45 yes 100.0 68.4 3.601 5.268 1.667 1 0 yes 1.595 10 11
1 9 DG Q5' 24 no 36.4 6.4 0.002 0.023 0.022 4 0 no 0.409 0 0
1 10 DT Q2' 17 no 100.0 0.0 0.000 0.314 0.314 5 0 yes 0.711 0 9
1 10 DT Q5' 42 no 100.0 0.0 0.000 0.023 0.023 2 0 no 0.491 0 0
1 11 DG Q2' 10 no 90.9 28.4 0.014 0.048 0.035 6 0 no 0.617 0 1
1 11 DG Q2 41 no 90.9 68.8 0.017 0.025 0.008 2 0 no 0.406 0 0
1 11 DG Q5' 16 no 100.0 0.0 0.000 0.018 0.018 5 0 no 0.246 0 0
1 12 DG Q2' 13 no 90.9 54.1 0.669 1.237 0.567 6 1 yes 1.323 2 4
1 12 DG Q5' 36 no 81.8 57.8 0.250 0.432 0.183 3 1 yes 1.190 1 1
1 13 DG Q2' 20 no 100.0 0.7 0.006 0.841 0.835 5 1 yes 1.171 4 11
1 13 DG Q5' 3 no 100.0 75.3 0.175 0.232 0.057 9 1 no 0.657 0 1
1 14 DA Q2' 5 no 63.6 17.0 0.089 0.523 0.434 8 1 yes 0.761 0 13
1 14 DA Q5' 19 no 72.7 10.2 0.001 0.009 0.008 5 1 no 0.135 0 0
1 15 DA Q2' 15 no 90.9 14.4 0.026 0.183 0.157 5 0 no 0.779 0 3
1 15 DA Q5' 31 no 63.6 89.6 0.237 0.264 0.028 3 0 yes 1.069 2 3
1 16 DT Q2' 23 no 100.0 23.4 0.039 0.166 0.127 4 0 yes 1.079 1 1
1 16 DT Q5' 30 no 90.9 5.9 0.008 0.130 0.122 3 0 no 0.588 0 1
1 17 DA Q2' 40 no 36.4 76.2 0.093 0.122 0.029 2 0 no 0.673 0 3
1 17 DA Q5' 22 no 36.4 2.8 0.019 0.660 0.641 4 0 yes 1.494 3 5
1 18 DG Q2' 4 yes 100.0 87.8 0.898 1.024 0.125 8 1 no 0.533 0 1
1 18 DG Q5' 35 no 54.5 11.1 0.008 0.071 0.063 3 1 no 0.448 0 0
1 19 DG Q2' 29 yes 81.8 48.6 1.178 2.423 1.245 3 0 yes 1.711 6 10
1 19 DG Q5' 28 no 90.9 3.6 0.009 0.241 0.232 3 0 no 0.769 0 5
1 20 DG Q2' 9 no 63.6 4.4 0.043 0.969 0.926 7 1 yes 1.155 5 12
1 20 DG Q5' 34 no 63.6 69.3 0.143 0.207 0.064 3 1 no 0.271 0 0
1 21 DA Q2' 12 no 100.0 28.5 0.047 0.165 0.118 6 1 no 0.793 0 2
1 21 DA Q5' 27 no 100.0 81.4 1.869 2.296 0.428 4 1 yes 1.478 2 4
1 22 DA Q2' 14 yes 100.0 100.0 0.666 0.666 0.000 5 0 no 0.000 0 0
1 22 DA Q5' 39 no 100.0 0.0 0.000 0.111 0.111 2 0 no 0.729 0 2
stop_
save_
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