NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
|
|
378214 |
1gyz   |
cing | recoord | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1gyz
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 20
_Stereo_assign_list.Total_e_low_states 0.295
_Stereo_assign_list.Total_e_high_states 23.989
_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 TRP QB 15 no 100.0 0.0 0.000 0.014 0.014 8 0 no 0.135 0 0
1 4 ARG QB 40 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.090 0 0
1 4 ARG QG 28 no 0.0 0.0 0.000 0.003 0.003 4 0 no 0.080 0 0
1 5 ILE QG 27 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.035 0 0
1 6 ASN QB 26 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.086 0 0
1 9 VAL QG 2 no 100.0 100.0 3.286 3.287 0.001 35 3 no 0.052 0 0
1 10 ARG QB 39 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.058 0 0
1 12 TYR QB 8 no 100.0 100.0 0.093 0.093 0.000 12 2 no 0.000 0 0
1 14 LEU QD 38 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 15 ASN QB 37 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 16 TYR QB 21 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 19 PHE QB 6 no 100.0 97.2 0.090 0.092 0.003 18 3 no 0.068 0 0
1 20 ILE QG 25 no 95.0 0.0 0.000 0.005 0.005 4 0 no 0.107 0 0
1 21 ASN QB 22 no 90.0 46.2 0.024 0.051 0.028 5 0 no 0.182 0 0
1 22 GLY QA 10 no 100.0 0.0 0.000 0.003 0.003 10 2 no 0.062 0 0
1 23 LEU QB 29 no 100.0 0.0 0.000 0.031 0.031 4 2 no 0.228 0 0
1 23 LEU QD 3 no 95.0 100.0 4.102 4.104 0.002 30 12 no 0.105 0 0
1 27 GLY QA 36 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.051 0 0
1 28 ILE QG 24 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.121 0 0
1 30 LEU QD 13 no 75.0 100.0 1.637 1.637 0.001 9 2 no 0.073 0 0
1 31 ASP QB 17 no 100.0 0.0 0.000 0.007 0.007 7 0 no 0.127 0 0
1 34 ILE QG 35 no 0.0 0.0 0.000 0.004 0.004 2 0 no 0.106 0 0
1 35 LEU QB 12 no 90.0 92.3 0.934 1.013 0.078 9 0 no 0.288 0 0
1 35 LEU QD 4 no 100.0 99.8 3.501 3.508 0.007 27 6 no 0.203 0 0
1 37 ASP QB 16 no 95.0 0.0 0.000 0.032 0.032 8 2 no 0.202 0 0
1 38 MET QB 14 no 100.0 0.0 0.000 0.009 0.009 8 0 no 0.110 0 0
1 38 MET QG 20 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.056 0 0
1 40 VAL QG 18 no 100.0 100.0 8.032 8.036 0.003 7 2 no 0.077 0 0
1 41 ARG QD 34 no 0.0 0.0 0.000 0.017 0.017 2 0 no 0.187 0 0
1 42 ASP QB 9 no 100.0 0.0 0.000 0.010 0.010 10 0 no 0.114 0 0
1 43 PRO QD 23 no 95.0 0.0 0.000 0.005 0.005 4 0 no 0.084 0 0
1 46 PHE QB 11 no 100.0 100.0 0.568 0.568 0.000 9 0 no 0.009 0 0
1 48 GLN QB 19 no 100.0 99.6 0.656 0.659 0.002 6 0 no 0.073 0 0
1 48 GLN QG 33 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 49 VAL QG 7 no 95.0 99.4 0.136 0.137 0.001 18 4 no 0.072 0 0
1 50 VAL QG 5 no 100.0 98.1 0.337 0.344 0.007 24 2 no 0.094 0 0
1 51 ASN QD 32 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 53 VAL QG 1 no 100.0 39.9 0.001 0.001 0.001 38 8 no 0.071 0 0
1 55 GLU QB 31 no 0.0 0.0 0.000 0.014 0.014 2 0 no 0.165 0 0
1 57 LEU QD 30 no 65.0 100.0 0.297 0.297 0.000 3 0 no 0.010 0 0
stop_
save_
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