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 |
|
|
378076 |
1gnf   |
4423 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1gnf
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 48
_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 25
_Stereo_assign_list.Total_e_low_states 0.163
_Stereo_assign_list.Total_e_high_states 6.056
_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 3 GLU QB 34 no 36.0 99.9 0.001 0.001 0.000 6 0 no 0.005 0 0
1 3 GLU QG 48 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 5 ARG QB 47 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 7 CYS QB 1 no 100.0 99.7 1.449 1.453 0.005 20 0 no 0.082 0 0
1 8 VAL QG 2 no 100.0 0.0 0.000 0.000 0.000 20 4 no 0.000 0 0
1 9 ASN QB 11 no 100.0 0.0 0.000 0.000 0.000 13 4 no 0.025 0 0
1 9 ASN QD 16 no 100.0 0.0 0.000 0.001 0.001 12 8 no 0.050 0 0
1 10 CYS QB 19 no 100.0 0.0 0.000 0.035 0.035 10 4 no 0.204 0 0
1 11 GLY QA 33 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 16 PRO QB 32 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 16 PRO QD 46 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 17 LEU QD 23 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 18 TRP QB 9 no 100.0 99.9 2.281 2.283 0.002 13 0 no 0.081 0 0
1 19 ARG QB 42 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 19 ARG QD 31 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.012 0 0
1 20 ARG QB 17 no 8.0 9.0 0.001 0.006 0.006 10 0 no 0.078 0 0
1 20 ARG QD 36 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 20 ARG QG 43 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 21 ASP QB 30 no 100.0 0.0 0.000 0.017 0.017 6 0 no 0.166 0 0
1 24 GLY QA 22 no 100.0 0.0 0.000 0.006 0.006 8 0 no 0.168 0 0
1 25 HIS QB 10 no 64.0 72.8 0.001 0.001 0.000 13 4 no 0.039 0 0
1 26 TYR QB 14 no 100.0 99.1 1.197 1.208 0.011 12 0 no 0.144 0 0
1 27 LEU QB 6 no 100.0 0.0 0.000 0.000 0.000 14 6 no 0.024 0 0
1 27 LEU QD 3 no 100.0 0.0 0.000 0.000 0.000 20 8 no 0.000 0 0
1 28 CYS QB 20 no 100.0 100.0 0.229 0.229 0.000 9 0 no 0.003 0 0
1 29 ASN QB 29 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 31 CYS QB 26 no 100.0 0.0 0.000 0.038 0.038 8 4 no 0.207 0 0
1 32 GLY QA 4 no 100.0 0.0 0.000 0.000 0.000 15 6 no 0.062 0 0
1 33 LEU QB 41 no 100.0 0.0 0.000 0.015 0.015 4 0 no 0.203 0 0
1 34 TYR QB 45 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 35 HIS QB 40 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 36 LYS QG 39 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.009 0 0
1 37 MET QB 35 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.047 0 0
1 37 MET QG 25 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.024 0 0
1 38 ASN QB 13 no 100.0 100.0 0.000 0.000 0.000 12 0 no 0.021 0 0
1 39 GLY QA 38 no 100.0 0.0 0.000 0.019 0.019 4 0 no 0.166 0 0
1 40 GLN QB 12 no 100.0 100.0 0.223 0.223 0.000 12 0 no 0.023 0 0
1 41 ASN QB 21 no 100.0 99.9 0.511 0.512 0.001 8 0 no 0.066 0 0
1 41 ASN QD 44 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.011 0 0
1 42 ARG QB 15 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.070 0 0
1 42 ARG QD 8 no 100.0 0.0 0.000 0.000 0.000 14 8 no 0.016 0 0
1 42 ARG QG 5 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.000 0 0
1 43 PRO QB 24 no 100.0 0.0 0.000 0.001 0.001 8 4 no 0.088 0 0
1 43 PRO QD 18 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.021 0 0
1 44 LEU QB 28 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.024 0 0
1 44 LEU QD 7 no 100.0 0.0 0.000 0.000 0.000 14 8 no 0.000 0 0
1 45 ILE QG 37 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 46 ARG QB 27 no 0.0 0.0 0.000 0.006 0.006 6 0 no 0.118 0 0
stop_
save_
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