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 |
|
|
395548 |
1rw2   |
5907 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1rw2
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 38
_Stereo_assign_list.Swap_count 1
_Stereo_assign_list.Swap_percentage 2.6
_Stereo_assign_list.Deassign_count 1
_Stereo_assign_list.Deassign_percentage 2.6
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 0.170
_Stereo_assign_list.Total_e_high_states 7.730
_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 34 VAL QG 31 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 35 ASN QB 18 no 100.0 0.0 0.000 0.005 0.005 12 2 no 0.111 0 0
1 41 ARG QB 38 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 42 VAL QG 17 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0
1 43 LEU QB 16 no 100.0 100.0 0.077 0.077 0.000 13 6 no 0.000 0 0
1 43 LEU QD 8 no 70.0 97.1 0.007 0.007 0.000 20 7 no 0.042 0 0
1 44 VAL QG 1 no 100.0 98.5 0.345 0.351 0.005 74 16 no 0.088 0 0
1 50 SER QB 34 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 56 ASN QB 26 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 58 LEU QD 3 no 100.0 100.0 2.344 2.345 0.001 47 5 no 0.056 0 0
1 60 ASN QB 29 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 61 HIS QB 33 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 66 LEU QB 15 no 100.0 0.0 0.000 0.000 0.000 13 4 no 0.000 0 0
1 66 LEU QD 2 no 100.0 100.0 2.806 2.806 0.000 65 22 no 0.023 0 0
1 69 ASN QB 25 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 74 PHE QB 20 no 100.0 100.0 0.035 0.035 0.000 10 3 no 0.000 0 0
1 77 SER QB 9 no 100.0 0.0 0.000 0.000 0.000 19 8 no 0.000 0 0
1 79 ASP QB 6 no 100.0 0.0 0.000 0.000 0.000 22 0 no 0.000 0 0
1 80 CYS QB 22 no 100.0 0.0 0.000 0.001 0.001 8 3 no 0.056 0 0
1 90 LYS QB 23 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 91 PHE QB 13 no 100.0 0.0 0.000 0.000 0.000 14 7 no 0.000 0 0
1 92 SER QB 37 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 93 GLU QB 28 no 100.0 0.0 0.000 0.000 0.000 6 3 no 0.000 0 0
1 101 LEU QD 14 no 60.0 48.3 0.001 0.003 0.001 13 0 no 0.113 0 0
1 104 LEU QD 21 no 100.0 100.0 0.000 0.000 0.000 8 2 no 0.002 0 0
1 105 GLN QB 24 yes 100.0 97.3 1.657 1.703 0.046 7 2 no 0.255 0 0
1 108 VAL QG 7 no 100.0 0.0 0.000 0.000 0.000 21 6 no 0.000 0 0
1 112 GLN QB 27 no 100.0 0.0 0.000 0.002 0.002 6 2 no 0.099 0 0
1 113 LEU QB 12 no 100.0 0.0 0.000 0.000 0.000 15 8 no 0.000 0 0
1 113 LEU QD 11 no 100.0 0.0 0.000 0.000 0.000 16 6 no 0.000 0 0
1 118 GLU QB 32 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 120 VAL QG 4 no 40.0 3.0 0.003 0.110 0.107 37 4 yes 1.050 1 1
1 121 VAL QG 5 no 100.0 0.0 0.000 0.000 0.000 30 3 no 0.000 0 0
1 127 LEU QB 36 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 127 LEU QD 10 no 70.0 88.4 0.008 0.009 0.001 18 1 no 0.247 0 0
1 130 LYS QB 35 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 138 VAL QG 30 no 80.0 100.0 0.274 0.274 0.000 4 1 no 0.000 0 0
1 147 LEU QD 19 no 10.0 85.0 0.003 0.004 0.001 11 1 no 0.067 0 0
stop_
save_
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