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 |
|
|
601673 |
2n7f   |
25804 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2n7f
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 34
_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 20
_Stereo_assign_list.Total_e_low_states 0.107
_Stereo_assign_list.Total_e_high_states 83.856
_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 2 ASP QB 17 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.093 0 0
1 3 CYS QB 8 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.032 0 0
1 4 GLN QB 10 no 100.0 99.4 1.222 1.229 0.008 11 3 no 0.125 0 0
1 4 GLN QE 11 no 100.0 99.8 4.251 4.257 0.007 10 5 no 0.125 0 0
1 4 GLN QG 7 no 100.0 99.8 0.356 0.357 0.001 12 1 no 0.072 0 0
1 5 GLU QB 22 no 100.0 99.9 1.554 1.556 0.002 4 0 no 0.081 0 0
1 5 GLU QG 12 no 100.0 98.6 0.616 0.625 0.009 9 1 no 0.163 0 0
1 6 LYS QE 24 no 100.0 0.0 0.000 0.001 0.001 4 2 no 0.080 0 0
1 6 LYS QG 4 no 100.0 98.7 2.442 2.475 0.032 18 0 no 0.222 0 0
1 7 TRP QB 15 no 100.0 100.0 2.066 2.066 0.000 7 0 no 0.022 0 0
1 8 GLU QG 13 no 100.0 99.9 2.205 2.207 0.002 8 1 no 0.115 0 0
1 9 TYR QB 21 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 10 CYS QB 18 no 100.0 99.7 2.031 2.036 0.006 5 0 no 0.116 0 0
1 11 ILE QG 33 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 12 VAL QG 20 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 18 VAL QG 32 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 19 TYR QB 31 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 20 CYS QB 30 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 21 CYS QB 14 no 100.0 99.9 3.071 3.074 0.003 8 3 no 0.069 0 0
1 22 PRO QB 25 no 100.0 100.0 0.478 0.478 0.000 3 0 no 0.021 0 0
1 22 PRO QD 6 no 100.0 99.7 1.606 1.611 0.005 15 8 no 0.106 0 0
1 22 PRO QG 29 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 23 GLY QA 34 no 100.0 100.0 0.826 0.827 0.000 2 1 no 0.044 0 0
1 24 LEU QB 5 no 100.0 98.8 0.735 0.744 0.009 17 8 no 0.121 0 0
1 24 LEU QD 1 no 100.0 99.9 23.747 23.761 0.014 37 13 no 0.127 0 0
1 25 ILE QG 28 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.115 0 0
1 26 CYS QB 16 no 100.0 99.9 1.432 1.434 0.001 6 0 no 0.061 0 0
1 27 GLY QA 27 no 100.0 99.9 0.370 0.370 0.000 2 0 no 0.057 0 0
1 28 PRO QB 26 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 28 PRO QG 19 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.011 0 0
1 29 PHE QB 23 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 30 VAL QG 2 no 100.0 100.0 11.292 11.292 0.001 24 3 no 0.049 0 0
1 31 CYS QB 3 no 100.0 100.0 10.460 10.460 0.000 22 9 no 0.051 0 0
1 32 VAL QG 9 no 100.0 100.0 12.989 12.990 0.001 11 0 no 0.064 0 0
stop_
save_
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