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 |
|
|
603678 |
2n2g   |
25598 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2n2g
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 39
_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 0.037
_Stereo_assign_list.Total_e_high_states 93.505
_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 CYS QB 26 no 100.0 100.0 1.645 1.645 0.000 6 2 no 0.044 0 0
1 2 PRO QD 7 no 100.0 99.9 2.345 2.347 0.002 16 8 no 0.053 0 0
1 2 PRO QG 6 no 100.0 99.9 3.841 3.843 0.002 16 6 no 0.064 0 0
1 3 GLY QA 17 no 100.0 99.8 1.582 1.586 0.004 8 3 no 0.096 0 0
1 4 GLU QG 32 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 5 GLY QA 34 no 100.0 100.0 0.679 0.679 0.000 3 0 no 0.000 0 0
1 6 GLU QB 15 no 100.0 100.0 2.642 2.642 0.000 8 0 no 0.015 0 0
1 7 GLU QB 39 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 7 GLU QG 14 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 8 CYS QB 18 no 100.0 99.5 0.420 0.422 0.002 8 4 no 0.053 0 0
1 9 ASP QB 25 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 10 VAL QG 2 no 100.0 100.0 24.005 24.006 0.001 18 4 no 0.055 0 0
1 11 GLU QG 24 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 12 PHE QB 27 no 100.0 100.0 0.562 0.562 0.000 5 0 no 0.020 0 0
1 13 ASN QB 9 no 100.0 100.0 1.244 1.244 0.000 14 3 no 0.033 0 0
1 13 ASN QD 8 no 100.0 0.0 0.000 0.000 0.000 16 10 no 0.007 0 0
1 14 PRO QB 38 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 14 PRO QD 28 no 100.0 99.8 1.052 1.053 0.002 5 1 no 0.056 0 0
1 15 CYS QB 4 no 100.0 99.9 4.206 4.209 0.003 17 6 no 0.092 0 0
1 16 CYS QB 37 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 17 PRO QB 33 no 100.0 99.7 0.681 0.683 0.002 3 0 no 0.052 0 0
1 19 LEU QB 3 no 100.0 100.0 4.117 4.118 0.000 18 7 no 0.031 0 0
1 19 LEU QD 1 no 100.0 100.0 23.918 23.924 0.006 37 10 no 0.085 0 0
1 21 CYS QB 11 no 100.0 100.0 3.437 3.437 0.000 13 5 no 0.046 0 0
1 22 ILE QG 12 no 100.0 99.9 1.999 2.001 0.002 12 2 no 0.055 0 0
1 23 PRO QB 31 no 100.0 100.0 0.567 0.567 0.000 4 0 no 0.000 0 0
1 23 PRO QD 36 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.036 0 0
1 23 PRO QG 30 no 100.0 100.0 1.661 1.661 0.000 4 0 no 0.000 0 0
1 24 GLY QA 16 no 100.0 100.0 0.992 0.992 0.000 8 3 no 0.000 0 0
1 25 ASP QB 35 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 26 PRO QD 23 no 80.0 99.9 0.105 0.105 0.000 6 0 no 0.017 0 0
1 26 PRO QG 22 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.013 0 0
1 27 TYR QB 21 no 100.0 100.0 1.453 1.453 0.000 6 0 no 0.015 0 0
1 28 GLY QA 20 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 29 ILE QG 13 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 30 CYS QB 10 no 100.0 99.8 4.060 4.068 0.008 13 4 no 0.098 0 0
1 31 TYR QB 5 no 100.0 100.0 6.257 6.257 0.000 16 2 no 0.047 0 0
1 32 ILE QG 19 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 33 ILE QG 29 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.001 0 0
stop_
save_
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