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 |
|
|
472595 |
1a8n   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1a8n
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 40
_Stereo_assign_list.Swap_count 2
_Stereo_assign_list.Swap_percentage 5.0
_Stereo_assign_list.Deassign_count 18
_Stereo_assign_list.Deassign_percentage 45.0
_Stereo_assign_list.Model_count 8
_Stereo_assign_list.Total_e_low_states 1159.656
_Stereo_assign_list.Total_e_high_states 1276.121
_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' 20 no 100.0 99.6 5.071 5.089 0.018 8 0 no 0.149 0 0
1 1 DG Q2 40 no 100.0 100.0 2.072 2.073 0.001 1 0 no 0.044 0 0
1 2 DG Q2' 19 no 100.0 85.5 0.825 0.965 0.140 8 0 no 0.397 0 0
1 2 DG Q2 39 no 100.0 99.8 1.951 1.956 0.005 1 0 no 0.095 0 0
1 3 DG Q2' 4 no 100.0 41.8 1.315 3.145 1.830 13 0 yes 0.846 0 25
1 3 DG Q2 38 no 100.0 100.0 1.948 1.949 0.000 1 0 no 0.039 0 0
1 4 DC Q2' 8 no 100.0 91.6 4.927 5.381 0.454 10 0 yes 0.652 0 7
1 4 DC Q4 26 no 100.0 7.3 4.913 67.677 62.764 7 0 yes 6.118 16 16
1 5 DT Q2' 10 no 100.0 87.8 7.364 8.386 1.022 9 0 yes 1.290 1 10
1 6 DT Q2' 25 no 100.0 94.3 6.466 6.860 0.394 7 0 yes 0.742 0 6
1 7 DT Q2' 6 yes 100.0 31.1 1.828 5.887 4.059 11 0 yes 1.417 15 27
1 8 DT Q2' 24 no 100.0 0.3 0.957 344.833 343.876 7 0 yes 14.189 16 16
1 9 DG Q2' 18 no 100.0 86.2 1.786 2.072 0.286 8 0 no 0.531 0 1
1 9 DG Q2 37 no 100.0 100.0 2.276 2.276 0.000 1 0 no 0.005 0 0
1 10 DG Q2' 17 no 100.0 74.1 0.877 1.183 0.307 8 0 no 0.532 0 2
1 10 DG Q2 36 no 100.0 100.0 2.028 2.028 0.001 1 0 no 0.037 0 0
1 11 DG Q2' 3 no 100.0 52.7 1.706 3.240 1.534 13 0 yes 0.891 0 19
1 11 DG Q2 35 no 100.0 100.0 1.706 1.707 0.001 1 0 no 0.044 0 0
1 12 DC Q2' 28 no 100.0 97.8 5.991 6.127 0.136 6 0 no 0.405 0 0
1 12 DC Q4 16 no 62.5 1.4 2.334 165.321 162.987 8 0 yes 8.159 32 32
2 1 DG Q2' 15 no 100.0 99.6 5.073 5.091 0.018 8 0 no 0.148 0 0
2 1 DG Q2 34 no 100.0 100.0 2.070 2.071 0.001 1 0 no 0.046 0 0
2 2 DG Q2' 14 no 100.0 85.4 0.822 0.962 0.140 8 0 no 0.398 0 0
2 2 DG Q2 33 no 100.0 99.8 1.950 1.954 0.005 1 0 no 0.095 0 0
2 3 DG Q2' 2 no 100.0 41.4 1.307 3.156 1.850 13 0 yes 0.906 0 26
2 3 DG Q2 32 no 100.0 100.0 1.950 1.950 0.000 1 0 no 0.040 0 0
2 4 DC Q2' 7 no 100.0 91.7 4.912 5.359 0.446 10 0 yes 0.641 0 7
2 4 DC Q4 23 no 100.0 7.3 4.915 67.664 62.749 7 0 yes 6.114 16 16
2 5 DT Q2' 9 no 100.0 87.7 7.335 8.360 1.024 9 0 yes 1.277 1 10
2 6 DT Q2' 22 no 100.0 93.6 6.440 6.877 0.437 7 0 yes 0.859 0 7
2 7 DT Q2' 5 yes 100.0 31.0 1.847 5.954 4.107 11 0 yes 1.385 17 27
2 8 DT Q2' 21 no 100.0 0.3 0.958 344.849 343.891 7 0 yes 14.190 16 16
2 9 DG Q2' 13 no 100.0 86.2 1.783 2.068 0.285 8 0 no 0.526 0 1
2 9 DG Q2 31 no 100.0 100.0 2.276 2.276 0.000 1 0 no 0.005 0 0
2 10 DG Q2' 12 no 100.0 74.0 0.879 1.188 0.309 8 0 no 0.533 0 2
2 10 DG Q2 30 no 100.0 100.0 2.031 2.031 0.001 1 0 no 0.035 0 0
2 11 DG Q2' 1 no 100.0 53.1 1.668 3.141 1.472 13 0 yes 0.876 0 19
2 11 DG Q2 29 no 100.0 100.0 1.705 1.706 0.001 1 0 no 0.045 0 0
2 12 DC Q2' 27 no 100.0 97.7 5.911 6.050 0.138 6 0 no 0.397 0 0
2 12 DC Q4 11 no 75.0 1.4 2.290 165.258 162.968 8 0 yes 8.154 32 32
stop_
save_
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