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 |
|
|
523063 |
2lfl   |
17779 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lfl
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 48
_Stereo_assign_list.Swap_count 1
_Stereo_assign_list.Swap_percentage 2.1
_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 0.538
_Stereo_assign_list.Total_e_high_states 12.438
_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 LYS QB 47 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 3 LYS QG 46 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 4 GLU QB 30 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.050 0 0
1 5 GLU QB 45 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.032 0 0
1 6 CYS QB 29 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.044 0 0
1 9 PRO QD 28 no 100.0 0.0 0.000 0.030 0.030 4 0 no 0.377 0 0
1 9 PRO QG 44 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 10 ILE QG 27 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 12 TRP QB 7 no 100.0 0.0 0.000 0.138 0.138 8 0 no 0.942 0 4
1 13 SER QB 43 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.053 0 0
1 14 GLU QB 34 no 100.0 99.8 0.343 0.343 0.001 3 0 no 0.109 0 0
1 14 GLU QG 42 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.003 0 0
1 15 PRO QD 33 yes 100.0 62.3 0.160 0.256 0.097 3 0 no 0.654 0 3
1 17 LYS QG 26 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.060 0 0
1 19 LEU QD 25 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 20 CYS QB 41 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.017 0 0
1 21 LYS QB 24 no 0.0 0.0 0.000 0.001 0.001 4 0 no 0.087 0 0
1 23 ARG QB 40 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.044 0 0
1 23 ARG QG 39 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 24 PHE QB 23 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 26 ARG QG 14 no 0.0 0.0 0.000 0.005 0.005 6 0 no 0.117 0 0
1 27 TYR QB 10 no 100.0 100.0 0.595 0.595 0.000 7 0 no 0.029 0 0
1 28 TYR QB 2 no 100.0 99.8 1.106 1.109 0.003 11 0 no 0.133 0 0
1 29 CYS QB 16 no 100.0 100.0 0.026 0.026 0.000 5 1 no 0.314 0 0
1 30 MET QB 38 no 0.0 0.0 0.000 0.000 0.000 2 0 no 0.059 0 0
1 30 MET QG 22 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.038 0 0
1 32 ASN QB 37 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.096 0 0
1 34 CYS QB 21 no 100.0 92.8 2.598 2.799 0.202 4 0 no 0.673 0 3
1 35 LYS QB 13 no 0.0 0.0 0.000 0.003 0.003 6 0 no 0.141 0 0
1 35 LYS QE 31 no 100.0 0.0 0.000 0.003 0.003 4 4 no 0.142 0 0
1 35 LYS QG 3 no 0.0 0.0 0.000 0.005 0.005 10 4 no 0.142 0 0
1 36 VAL QG 1 no 100.0 0.0 0.000 0.002 0.002 12 0 no 0.070 0 0
1 40 CYS QB 20 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.119 0 0
1 41 TYR QB 12 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.141 0 0
1 44 GLY QA 36 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.087 0 0
1 45 TYR QB 11 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 46 SER QB 19 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.097 0 0
1 47 ARG QB 9 no 100.0 0.0 0.000 0.002 0.002 8 4 no 0.071 0 0
1 47 ARG QD 15 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.071 0 0
1 48 MET QB 4 no 100.0 99.5 0.995 1.000 0.005 9 0 no 0.120 0 0
1 48 MET QG 18 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.062 0 0
1 49 GLY QA 32 no 100.0 100.0 1.636 1.637 0.001 3 0 no 0.044 0 0
1 51 CYS QB 17 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 53 ARG QG 6 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 54 ASN QB 5 no 100.0 100.0 1.724 1.724 0.000 9 2 no 0.024 0 0
1 54 ASN QD 48 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 55 CYS QB 8 no 100.0 98.9 2.718 2.748 0.030 8 1 no 0.314 0 0
1 56 PRO QB 35 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.014 0 0
stop_
save_
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