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 |
|
|
594124 |
2n35   |
25634 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2n35
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 54
_Stereo_assign_list.Swap_count 4
_Stereo_assign_list.Swap_percentage 7.4
_Stereo_assign_list.Deassign_count 4
_Stereo_assign_list.Deassign_percentage 7.4
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 9.813
_Stereo_assign_list.Total_e_high_states 171.572
_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 ILE QG 51 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.077 0 0
1 4 ASP QB 29 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 5 GLU QB 50 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 5 GLU QG 49 no 100.0 0.0 0.000 0.011 0.011 2 0 no 0.128 0 0
1 6 TRP QB 48 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 7 LEU QB 21 no 85.0 12.6 0.030 0.238 0.208 6 1 no 0.444 0 0
1 7 LEU QD 31 no 100.0 58.4 3.818 6.542 2.724 4 2 yes 1.380 17 17
1 8 LEU QB 8 no 90.0 28.8 0.512 1.778 1.267 13 8 yes 1.485 17 17
1 8 LEU QD 7 no 100.0 100.0 0.000 0.000 0.000 13 8 no 0.008 0 0
1 9 LYS QB 47 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 10 GLU QG 46 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 12 LYS QB 10 no 100.0 100.0 1.548 1.548 0.000 12 2 no 0.000 0 0
1 12 LYS QD 33 no 100.0 95.3 10.439 10.954 0.515 3 0 yes 0.679 0 21
1 12 LYS QE 2 no 100.0 98.0 12.405 12.655 0.250 18 12 yes 1.045 1 6
1 12 LYS QG 20 no 100.0 99.7 3.079 3.088 0.009 7 5 no 0.000 0 0
1 14 LYS QG 45 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 19 LEU QB 1 no 100.0 99.6 0.821 0.824 0.003 19 7 no 0.113 0 0
1 19 LEU QD 4 no 100.0 88.0 28.609 32.501 3.892 15 8 no 0.000 0 0
1 20 LYS QE 32 no 0.0 0.0 0.000 0.039 0.039 4 4 no 0.666 0 2
1 20 LYS QG 24 no 0.0 0.0 0.000 0.091 0.091 6 4 no 0.666 0 2
1 21 LYS QB 25 no 100.0 99.7 3.351 3.360 0.009 5 0 no 0.124 0 0
1 21 LYS QG 44 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 23 GLY QA 43 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 24 ILE QG 36 no 100.0 100.0 1.108 1.108 0.000 3 2 no 0.000 0 0
1 26 SER QB 42 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 27 ASP QB 41 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 28 TYR QB 28 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 28 TYR QD 18 no 100.0 100.0 27.987 27.990 0.003 8 2 no 0.006 0 0
1 28 TYR QE 35 no 100.0 100.0 17.270 17.270 0.000 3 2 no 0.005 0 0
1 29 TYR QB 11 no 100.0 54.3 0.422 0.778 0.355 11 2 no 0.000 0 0
1 29 TYR QD 19 yes 100.0 100.0 18.435 18.439 0.004 8 3 no 0.080 0 0
1 29 TYR QE 30 yes 100.0 100.0 3.102 3.102 0.000 4 2 no 0.006 0 0
1 30 PHE QB 40 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 30 PHE QD 52 yes 100.0 100.0 3.916 3.916 0.000 2 1 no 0.000 0 0
1 30 PHE QE 34 yes 100.0 100.0 0.482 0.482 0.000 3 2 no 0.000 0 0
1 31 ASP QB 39 no 100.0 0.0 0.000 0.019 0.019 2 0 no 0.353 0 0
1 32 LEU QB 17 no 100.0 99.9 0.882 0.883 0.001 8 1 no 0.055 0 0
1 32 LEU QD 22 no 100.0 100.0 0.222 0.222 0.000 6 2 no 0.000 0 0
1 33 ILE QG 38 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 34 ASN QB 23 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 34 ASN QD 13 no 100.0 100.0 0.281 0.281 0.000 10 4 no 0.000 0 0
1 35 LYS QB 16 no 100.0 0.0 0.000 0.075 0.075 8 0 no 0.473 0 0
1 37 LYS QB 15 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 39 VAL QG 9 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0
1 41 GLY QA 3 no 100.0 99.7 6.712 6.733 0.021 17 3 no 0.122 0 0
1 42 VAL QG 12 no 100.0 100.0 3.716 3.716 0.000 11 3 no 0.000 0 0
1 43 ASN QB 54 no 100.0 100.0 0.379 0.379 0.000 1 0 no 0.000 0 0
1 45 LEU QB 14 no 100.0 99.8 1.263 1.266 0.003 9 2 no 0.107 0 0
1 45 LEU QD 6 no 100.0 96.5 8.518 8.831 0.313 13 4 no 0.484 0 0
1 46 LYS QE 37 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 47 ASP QB 5 no 100.0 100.0 2.452 2.452 0.000 13 0 no 0.025 0 0
1 50 LEU QB 27 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 50 LEU QD 53 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 51 LYS QB 26 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
stop_
save_
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