NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | in_recoord | in_dress | stage | program | type | subtype | subsubtype |
|
|
371603 |
1cmg   |
cing | recoord | dress | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1cmg
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 29
_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 0.080
_Stereo_assign_list.Total_e_high_states 42.971
_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 9 GLU QG 28 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 11 ARG QG 27 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 14 PHE QB 26 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 16 VAL QG 3 no 100.0 99.9 5.757 5.761 0.005 19 0 no 0.103 0 0
1 18 ASP QB 4 no 80.0 35.4 0.006 0.018 0.011 14 0 no 0.093 0 0
1 19 LYS QG 25 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 22 ASN QD 24 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.046 0 0
1 25 ILE QG 23 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 30 LEU QD 22 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.040 0 0
1 31 ARG QD 21 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.107 0 0
1 33 VAL QG 20 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 34 MET QB 19 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 34 MET QG 18 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.016 0 0
1 37 LEU QB 17 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.122 0 0
1 41 LEU QB 29 no 10.0 3.7 0.000 0.000 0.000 1 0 no 0.047 0 0
1 43 ASP QB 6 no 100.0 76.7 0.046 0.059 0.014 8 0 no 0.135 0 0
1 46 VAL QG 16 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.054 0 0
1 50 ILE QG 15 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.047 0 0
1 51 ARG QG 14 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 52 GLU QG 13 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 54 ASP QB 12 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.006 0 0
1 58 ASP QB 7 no 100.0 95.4 0.281 0.295 0.014 6 0 no 0.137 0 0
1 59 GLY QA 11 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 60 GLN QE 10 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.004 0 0
1 61 VAL QG 2 no 100.0 100.0 26.953 26.958 0.006 25 0 no 0.105 0 0
1 62 ASN QD 9 no 100.0 0.0 0.000 0.009 0.009 4 0 no 0.254 0 0
1 63 TYR QB 5 no 95.0 79.2 0.056 0.071 0.015 9 0 no 0.136 0 0
1 65 GLU QG 8 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.091 0 0
1 67 VAL QG 1 no 100.0 100.0 9.793 9.793 0.001 25 0 no 0.054 0 0
stop_
save_
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