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 |
|
|
388762 |
1naj   |
5671 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1naj
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 40
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 0
_Stereo_assign_list.Deassign_percentage 0.0
_Stereo_assign_list.Model_count 5
_Stereo_assign_list.Total_e_low_states 0.179
_Stereo_assign_list.Total_e_high_states 50.153
_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 DC Q2' 18 no 100.0 99.3 1.124 1.132 0.007 3 0 no 0.096 0 0
1 2 DG Q2' 4 no 100.0 100.0 2.107 2.107 0.001 5 0 no 0.041 0 0
1 2 DG Q5' 40 no 100.0 100.0 1.235 1.235 0.000 1 0 no 0.000 0 0
1 3 DC Q2' 17 no 100.0 100.0 1.369 1.369 0.000 3 0 no 0.000 0 0
1 4 DG Q2' 22 no 100.0 100.0 1.454 1.454 0.000 2 0 no 0.016 0 0
1 4 DG Q5' 39 no 100.0 100.0 0.872 0.872 0.000 1 0 no 0.000 0 0
1 5 DA Q2' 21 no 100.0 100.0 0.944 0.944 0.000 2 0 no 0.000 0 0
1 5 DA Q5' 38 no 100.0 100.0 1.165 1.165 0.000 1 0 no 0.000 0 0
1 6 DA Q2' 8 no 100.0 100.0 1.664 1.665 0.001 4 0 no 0.045 0 0
1 6 DA Q5' 37 no 100.0 100.0 1.236 1.236 0.000 1 0 no 0.000 0 0
1 7 DT Q2' 10 no 100.0 97.2 1.514 1.559 0.044 4 1 no 0.191 0 0
1 7 DT Q5' 36 no 100.0 100.0 0.791 0.791 0.000 1 0 no 0.000 0 0
1 8 DT Q2' 2 no 100.0 99.6 1.424 1.431 0.006 6 1 no 0.093 0 0
1 9 DC Q2' 16 no 100.0 98.5 1.027 1.043 0.016 3 0 no 0.141 0 0
1 9 DC Q5' 35 no 100.0 100.0 0.959 0.959 0.000 1 0 no 0.000 0 0
1 10 DG Q2' 7 no 100.0 99.4 1.494 1.503 0.008 4 0 no 0.115 0 0
1 10 DG Q5' 34 no 100.0 100.0 0.327 0.327 0.000 1 0 no 0.000 0 0
1 11 DC Q2' 15 no 100.0 100.0 1.860 1.860 0.000 3 0 no 0.000 0 0
1 11 DC Q5' 33 no 100.0 100.0 0.508 0.508 0.000 1 0 no 0.000 0 0
1 12 DG Q2' 32 no 100.0 100.0 1.877 1.877 0.000 1 0 no 0.000 0 0
2 1 DC Q2' 14 no 100.0 99.4 1.130 1.138 0.007 3 0 no 0.105 0 0
2 2 DG Q2' 3 no 100.0 100.0 2.108 2.109 0.000 5 0 no 0.033 0 0
2 2 DG Q5' 31 no 100.0 100.0 1.241 1.241 0.000 1 0 no 0.000 0 0
2 3 DC Q2' 13 no 100.0 100.0 1.369 1.369 0.000 3 0 no 0.000 0 0
2 4 DG Q2' 20 no 100.0 100.0 1.448 1.448 0.000 2 0 no 0.025 0 0
2 4 DG Q5' 30 no 100.0 100.0 0.878 0.878 0.000 1 0 no 0.000 0 0
2 5 DA Q2' 19 no 100.0 100.0 0.940 0.940 0.000 2 0 no 0.000 0 0
2 5 DA Q5' 29 no 100.0 100.0 1.170 1.170 0.000 1 0 no 0.000 0 0
2 6 DA Q2' 6 no 100.0 99.9 1.648 1.649 0.001 4 0 no 0.065 0 0
2 6 DA Q5' 28 no 100.0 100.0 1.234 1.234 0.000 1 0 no 0.000 0 0
2 7 DT Q2' 9 no 100.0 96.3 1.514 1.573 0.059 4 1 no 0.244 0 0
2 7 DT Q5' 27 no 100.0 100.0 0.780 0.780 0.000 1 0 no 0.000 0 0
2 8 DT Q2' 1 no 100.0 99.6 1.426 1.432 0.006 6 1 no 0.098 0 0
2 9 DC Q2' 12 no 100.0 98.5 1.030 1.046 0.016 3 0 no 0.123 0 0
2 9 DC Q5' 26 no 100.0 100.0 0.954 0.954 0.000 1 0 no 0.000 0 0
2 10 DG Q2' 5 no 100.0 99.5 1.523 1.530 0.007 4 0 no 0.104 0 0
2 10 DG Q5' 25 no 100.0 100.0 0.340 0.340 0.000 1 0 no 0.000 0 0
2 11 DC Q2' 11 no 100.0 100.0 1.875 1.875 0.000 3 0 no 0.010 0 0
2 11 DC Q5' 24 no 100.0 100.0 0.540 0.540 0.000 1 0 no 0.000 0 0
2 12 DG Q2' 23 no 100.0 100.0 1.872 1.872 0.000 1 0 no 0.000 0 0
stop_
save_
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