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 |
|
|
472585 |
1b3p   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1b3p
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 22
_Stereo_assign_list.Swap_count 6
_Stereo_assign_list.Swap_percentage 27.3
_Stereo_assign_list.Deassign_count 14
_Stereo_assign_list.Deassign_percentage 63.6
_Stereo_assign_list.Model_count 15
_Stereo_assign_list.Total_e_low_states 8330.583
_Stereo_assign_list.Total_e_high_states 8791.338
_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' 18 no 100.0 94.3 1.956 2.073 0.118 15 0 no 0.324 0 0
1 2 DG Q2' 10 yes 100.0 1.9 3.819 202.078 198.259 20 7 yes 10.517 79 102
1 2 DG Q2 6 no 100.0 17.3 151.260 873.630 722.370 25 7 yes 10.376 225 248
1 3 DA Q2' 22 no 100.0 86.2 1.114 1.292 0.178 12 0 no 0.471 0 0
1 3 DA Q6 16 yes 100.0 1.2 18.201 1481.059 1462.859 16 8 yes 11.938 198 210
1 4 DG Q2' 12 no 100.0 98.6 8.077 8.194 0.117 19 0 no 0.374 0 0
1 5 DG Q2' 14 no 100.0 1.2 8.184 703.925 695.741 18 6 yes 13.274 105 105
1 5 DG Q2 2 yes 100.0 11.3 10.128 89.939 79.811 31 11 yes 5.014 160 185
1 6 DA Q2' 4 no 100.0 0.5 1.126 213.821 212.695 26 0 yes 10.753 30 38
1 6 DA Q6 8 no 100.0 3.1 25.445 817.467 792.022 22 13 yes 13.495 120 134
1 7 DT Q2' 20 no 100.0 96.3 1.223 1.270 0.047 13 0 no 0.262 0 0
2 1 DG Q2' 17 no 100.0 94.4 1.962 2.079 0.117 15 0 no 0.322 0 0
2 2 DG Q2' 9 yes 100.0 1.9 3.847 201.944 198.098 20 7 yes 10.511 78 102
2 2 DG Q2 5 no 100.0 17.3 150.834 873.620 722.786 25 7 yes 10.398 225 249
2 3 DA Q2' 21 no 100.0 86.1 1.110 1.290 0.180 12 0 no 0.477 0 0
2 3 DA Q6 15 yes 100.0 1.2 18.180 1481.913 1463.733 16 8 yes 11.937 205 210
2 4 DG Q2' 11 no 100.0 98.6 8.059 8.178 0.118 19 0 no 0.386 0 0
2 5 DG Q2' 13 no 100.0 1.2 8.191 705.102 696.911 18 6 yes 13.290 105 105
2 5 DG Q2 1 yes 100.0 11.2 10.114 89.991 79.878 31 11 yes 5.023 160 182
2 6 DA Q2' 3 no 100.0 0.5 1.145 213.847 212.702 26 0 yes 10.759 31 39
2 6 DA Q6 7 no 100.0 3.1 25.566 817.359 791.793 22 13 yes 13.502 120 134
2 7 DT Q2' 19 no 100.0 95.7 1.213 1.267 0.054 13 0 no 0.320 0 0
stop_
save_
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