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 |
|
|
377486 |
1g91   |
cing | recoord | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1g91
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 60
_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 30
_Stereo_assign_list.Total_e_low_states 0.061
_Stereo_assign_list.Total_e_high_states 17.299
_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 ARG QB 60 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 4 PHE QB 35 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 8 SER QB 34 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 10 ASP QB 54 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.077 0 0
1 11 CYS QB 25 no 100.0 100.0 0.117 0.117 0.000 6 0 no 0.000 0 0
1 12 CYS QB 12 no 100.0 100.0 0.028 0.028 0.000 10 4 no 0.009 0 0
1 13 ILE QG 53 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 15 TYR QB 18 no 100.0 100.0 0.106 0.106 0.000 8 0 no 0.000 0 0
1 17 PRO QD 41 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 18 ARG QB 29 no 100.0 100.0 0.153 0.153 0.000 5 0 no 0.000 0 0
1 20 ILE QG 24 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 21 PRO QB 52 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 21 PRO QD 19 no 100.0 0.0 0.000 0.001 0.001 7 0 no 0.064 0 0
1 22 CYS QB 33 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.094 0 0
1 23 SER QB 32 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 25 LEU QB 6 no 100.0 100.0 1.253 1.253 0.000 15 7 no 0.028 0 0
1 25 LEU QD 2 no 96.7 99.9 0.422 0.423 0.001 23 10 no 0.083 0 0
1 28 TYR QB 7 no 100.0 100.0 1.833 1.833 0.000 14 3 no 0.004 0 0
1 29 PHE QB 17 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.023 0 0
1 30 GLU QB 23 no 100.0 100.0 0.220 0.220 0.000 6 0 no 0.000 0 0
1 30 GLU QG 59 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 34 GLU QB 28 no 100.0 100.0 0.902 0.902 0.000 5 0 no 0.000 0 0
1 35 CYS QB 16 no 100.0 100.0 1.235 1.235 0.000 8 0 no 0.000 0 0
1 37 LYS QB 31 no 100.0 100.0 1.011 1.011 0.000 4 0 no 0.004 0 0
1 38 PRO QB 51 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.021 0 0
1 38 PRO QD 50 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 39 GLY QA 11 no 100.0 98.7 2.199 2.228 0.029 11 3 no 0.166 0 0
1 40 VAL QG 1 no 96.7 100.0 0.325 0.325 0.000 24 4 no 0.007 0 0
1 41 ILE QG 49 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.005 0 0
1 42 PHE QB 14 no 100.0 100.0 1.564 1.564 0.000 9 2 no 0.065 0 0
1 43 LEU QB 27 no 100.0 100.0 1.815 1.816 0.000 5 0 no 0.061 0 0
1 45 LYS QB 40 no 100.0 100.0 0.107 0.107 0.000 3 0 no 0.012 0 0
1 47 GLY QA 22 no 100.0 0.0 0.000 0.017 0.017 6 0 no 0.185 0 0
1 48 ARG QB 39 no 50.0 99.9 0.024 0.024 0.000 3 0 no 0.014 0 0
1 50 PHE QB 15 no 96.7 100.0 0.076 0.076 0.000 8 0 no 0.017 0 0
1 51 CYS QB 9 no 100.0 99.2 0.754 0.760 0.006 13 3 no 0.108 0 0
1 53 ASN QB 21 no 100.0 99.9 0.104 0.104 0.000 6 0 no 0.041 0 0
1 54 PRO QB 48 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 54 PRO QD 36 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 55 SER QB 38 no 100.0 100.0 1.006 1.006 0.000 3 0 no 0.017 0 0
1 56 ASP QB 4 no 100.0 100.0 1.343 1.343 0.000 16 3 no 0.031 0 0
1 57 LYS QB 47 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 57 LYS QG 46 no 43.3 99.8 0.140 0.140 0.000 2 0 no 0.096 0 0
1 58 GLN QG 58 no 23.3 100.0 0.006 0.006 0.000 1 0 no 0.000 0 0
1 59 VAL QG 3 no 93.3 99.9 0.182 0.182 0.000 21 3 no 0.031 0 0
1 60 GLN QB 45 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 60 GLN QG 26 no 6.7 100.0 0.002 0.002 0.000 5 0 no 0.000 0 0
1 61 VAL QG 10 no 100.0 100.0 0.198 0.198 0.000 11 0 no 0.000 0 0
1 62 CYS QB 8 no 100.0 0.0 0.000 0.001 0.001 13 2 no 0.105 0 0
1 63 MET QG 44 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 65 MET QB 30 no 100.0 100.0 0.105 0.105 0.000 4 0 no 0.000 0 0
1 65 MET QG 57 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 66 LEU QB 13 no 100.0 100.0 0.006 0.006 0.000 9 0 no 0.002 0 0
1 66 LEU QD 5 no 100.0 0.0 0.000 0.000 0.000 16 6 no 0.013 0 0
1 68 LEU QD 37 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 69 ASP QB 20 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.093 0 0
1 71 ARG QB 56 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 72 ILE QG 43 no 3.3 98.4 0.000 0.000 0.000 2 0 no 0.010 0 0
1 73 LYS QB 42 no 20.0 77.7 0.001 0.002 0.000 2 0 no 0.062 0 0
1 75 ARG QB 55 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
stop_
save_
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