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 |
|
|
631183 |
5z80   |
36159 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_5z80
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 60
_Stereo_assign_list.Swap_count 3
_Stereo_assign_list.Swap_percentage 5.0
_Stereo_assign_list.Deassign_count 9
_Stereo_assign_list.Deassign_percentage 15.0
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 14.744
_Stereo_assign_list.Total_e_high_states 90.115
_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' 7 no 100.0 97.9 1.495 1.528 0.033 7 0 no 0.258 0 0
1 2 DA Q2' 19 no 70.0 13.6 0.473 3.479 3.005 6 0 yes 1.809 15 17
1 2 DA Q5' 44 no 100.0 97.5 1.938 1.987 0.049 3 0 no 0.609 0 1
1 3 DA Q2' 25 no 100.0 99.1 0.905 0.913 0.008 5 0 no 0.153 0 0
1 3 DA Q5' 38 no 90.0 5.5 0.009 0.163 0.154 4 0 no 0.930 0 2
1 4 DG Q2' 18 no 100.0 95.2 1.278 1.343 0.065 6 0 no 0.380 0 0
1 4 DG Q2 60 no 100.0 100.0 2.310 2.311 0.001 1 0 no 0.076 0 0
1 4 DG Q5' 37 no 100.0 90.6 0.212 0.233 0.022 4 0 no 0.467 0 0
1 5 DG Q2' 17 no 100.0 94.0 0.845 0.899 0.054 6 0 no 0.499 0 0
1 5 DG Q2 59 no 100.0 100.0 2.251 2.251 0.000 1 0 no 0.014 0 0
1 5 DG Q5' 24 no 100.0 99.2 1.660 1.674 0.014 5 0 no 0.205 0 0
1 6 DG Q2' 36 no 100.0 99.1 0.235 0.237 0.002 4 0 no 0.133 0 0
1 6 DG Q2 58 no 100.0 100.0 2.070 2.070 0.000 1 0 no 0.000 0 0
1 6 DG Q5' 16 no 100.0 99.9 2.102 2.105 0.003 6 0 no 0.176 0 0
1 7 DT Q2' 35 no 100.0 68.5 1.139 1.664 0.525 4 0 yes 1.573 1 6
1 8 DT Q2' 4 no 100.0 100.0 1.347 1.347 0.000 8 0 no 0.000 0 0
1 8 DT Q5' 34 no 50.0 11.8 0.154 1.305 1.151 4 0 yes 1.669 5 5
1 9 DA Q2' 43 no 100.0 100.0 0.174 0.174 0.000 3 0 no 0.000 0 0
1 9 DA Q5' 33 no 90.0 99.9 0.559 0.559 0.000 4 0 no 0.064 0 0
1 10 DG Q2' 15 no 100.0 94.7 0.084 0.089 0.005 6 0 no 0.149 0 0
1 10 DG Q2 57 no 100.0 100.0 2.148 2.148 0.000 1 0 no 0.000 0 0
1 11 DG Q2' 14 no 100.0 100.0 1.440 1.440 0.000 6 0 no 0.000 0 0
1 11 DG Q2 56 no 100.0 100.0 1.861 1.861 0.000 1 0 no 0.000 0 0
1 11 DG Q5' 32 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 12 DG Q2' 23 no 100.0 100.0 0.883 0.883 0.000 5 0 no 0.000 0 0
1 12 DG Q2 55 no 100.0 100.0 1.856 1.856 0.000 1 0 no 0.000 0 0
1 12 DG Q5' 47 no 100.0 100.0 1.557 1.557 0.000 2 0 no 0.000 0 0
1 13 DT Q2' 46 no 100.0 100.0 0.467 0.467 0.000 2 0 no 0.000 0 0
1 14 DT Q2' 5 no 100.0 99.9 1.467 1.469 0.001 8 1 no 0.082 0 0
1 14 DT Q5' 31 no 100.0 92.6 3.245 3.503 0.258 4 0 no 0.620 0 2
1 15 DA Q2' 30 no 100.0 100.0 0.261 0.261 0.000 4 0 no 0.000 0 0
1 15 DA Q5' 20 no 100.0 75.5 3.482 4.613 1.131 6 1 yes 1.278 6 10
1 16 DG Q2' 13 no 100.0 100.0 0.095 0.095 0.000 6 0 no 0.000 0 0
1 16 DG Q2 54 no 100.0 100.0 2.298 2.298 0.000 1 0 no 0.000 0 0
1 16 DG Q5' 45 no 50.0 100.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 17 DG Q2' 3 no 100.0 100.0 0.451 0.451 0.000 8 0 no 0.000 0 0
1 17 DG Q2 53 no 100.0 100.0 2.081 2.081 0.000 1 0 no 0.000 0 0
1 17 DG Q5' 12 no 100.0 100.0 0.118 0.118 0.000 6 0 no 0.000 0 0
1 18 DG Q2' 11 no 100.0 100.0 1.460 1.460 0.000 6 0 no 0.000 0 0
1 18 DG Q2 52 no 100.0 100.0 2.142 2.142 0.000 1 0 no 0.000 0 0
1 18 DG Q5' 29 no 100.0 100.0 0.210 0.210 0.000 4 0 no 0.000 0 0
1 19 DT Q2' 22 no 100.0 100.0 0.972 0.972 0.000 5 0 no 0.000 0 0
1 20 DT Q2' 6 no 100.0 71.9 2.027 2.819 0.793 7 0 yes 1.164 4 5
1 20 DT Q5' 28 yes 100.0 98.4 0.413 0.420 0.007 4 0 no 0.194 0 0
1 21 DA Q2' 2 no 100.0 88.6 3.836 4.330 0.494 8 0 no 0.956 0 5
1 21 DA Q5' 10 no 90.0 43.0 4.030 9.362 5.332 6 0 yes 3.036 11 14
1 22 DG Q2' 9 no 100.0 99.9 0.093 0.093 0.000 6 0 no 0.024 0 0
1 22 DG Q2 51 no 100.0 100.0 1.800 1.800 0.000 1 0 no 0.000 0 0
1 22 DG Q5' 42 no 100.0 99.9 0.732 0.733 0.001 3 0 no 0.093 0 0
1 23 DG Q2' 1 no 100.0 96.0 0.558 0.581 0.023 8 0 no 0.204 0 0
1 23 DG Q2 50 no 100.0 100.0 2.022 2.022 0.000 1 0 no 0.000 0 0
1 23 DG Q5' 41 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 24 DG Q2' 21 no 100.0 100.0 0.314 0.314 0.000 5 0 no 0.015 0 0
1 24 DG Q2 49 no 100.0 99.0 1.939 1.958 0.019 1 0 no 0.189 0 0
1 24 DG Q5' 27 yes 100.0 35.7 0.344 0.965 0.620 4 0 yes 0.866 0 10
1 25 DA Q2' 8 no 70.0 24.8 0.170 0.684 0.514 6 0 yes 0.816 0 9
1 25 DA Q5' 40 yes 100.0 87.3 0.541 0.620 0.079 3 0 no 0.576 0 2
1 25 DA Q6 48 no 100.0 100.0 1.287 1.287 0.000 1 0 no 0.000 0 0
1 26 DA Q2' 26 no 100.0 99.8 2.176 2.179 0.003 4 0 no 0.143 0 0
1 26 DA Q5' 39 no 100.0 89.9 3.353 3.731 0.378 3 0 yes 0.998 0 5
stop_
save_
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