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 |
|
|
506515 |
1x6h   |
10246 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1x6h
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 70
_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 0.020
_Stereo_assign_list.Total_e_high_states 106.872
_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 8 ARG QB 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 13 GLU QB 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 14 LYS QB 29 no 100.0 100.0 0.793 0.793 0.000 11 3 no 0.044 0 0
1 14 LYS QG 13 no 100.0 100.0 1.400 1.400 0.001 20 6 no 0.071 0 0
1 15 PRO QB 51 no 100.0 100.0 0.328 0.328 0.000 6 0 no 0.000 0 0
1 15 PRO QD 16 no 100.0 99.9 1.046 1.046 0.001 19 7 no 0.071 0 0
1 15 PRO QG 33 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.002 0 0
1 16 TYR QB 12 no 100.0 99.8 1.078 1.079 0.002 21 11 no 0.106 0 0
1 18 CYS QB 3 no 100.0 100.0 1.776 1.776 0.000 30 7 no 0.019 0 0
1 19 SER QB 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.005 0 0
1 20 HIS QB 42 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 21 CYS QB 36 no 100.0 100.0 2.124 2.124 0.000 9 1 no 0.000 0 0
1 22 ASP QB 55 no 100.0 100.0 0.287 0.287 0.000 5 1 no 0.000 0 0
1 23 LYS QB 28 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.002 0 0
1 23 LYS QD 50 no 0.0 0.0 0.000 0.000 0.000 6 0 no 0.038 0 0
1 25 PHE QB 4 no 100.0 100.0 4.296 4.296 0.000 30 14 no 0.047 0 0
1 26 ARG QB 54 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 27 GLN QB 26 no 100.0 100.0 3.054 3.055 0.001 14 5 no 0.109 0 0
1 27 GLN QG 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 28 LYS QB 58 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 28 LYS QG 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 29 GLN QB 37 no 100.0 100.0 0.790 0.790 0.000 9 4 no 0.062 0 0
1 30 LEU QB 10 no 100.0 99.9 0.805 0.805 0.001 23 10 no 0.085 0 0
1 30 LEU QD 17 no 100.0 0.0 0.000 0.001 0.001 18 8 no 0.073 0 0
1 31 LEU QB 7 no 100.0 100.0 0.698 0.698 0.000 28 11 no 0.018 0 0
1 31 LEU QD 1 no 100.0 100.0 41.591 41.591 0.000 45 15 no 0.055 0 0
1 32 ASP QB 25 no 100.0 100.0 0.713 0.713 0.000 14 3 no 0.020 0 0
1 33 MET QG 41 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 34 HIS QB 20 no 100.0 99.9 1.551 1.553 0.002 17 2 no 0.057 0 0
1 35 PHE QB 22 no 100.0 99.8 2.996 3.001 0.005 16 3 no 0.097 0 0
1 36 LYS QB 14 no 100.0 100.0 1.524 1.524 0.000 19 3 no 0.031 0 0
1 36 LYS QG 32 no 0.0 0.0 0.000 0.000 0.000 10 0 no 0.024 0 0
1 37 ARG QB 18 no 100.0 100.0 1.543 1.544 0.000 17 0 no 0.065 0 0
1 37 ARG QG 40 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.136 0 0
1 38 TYR QB 24 no 100.0 100.0 1.208 1.208 0.000 14 0 no 0.012 0 0
1 39 HIS QB 27 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.012 0 0
1 40 ASP QB 23 no 100.0 0.0 0.000 0.000 0.000 16 4 no 0.043 0 0
1 41 PRO QB 65 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 41 PRO QD 30 no 100.0 100.0 0.408 0.408 0.000 11 4 no 0.000 0 0
1 41 PRO QG 53 no 100.0 100.0 3.765 3.765 0.000 6 2 no 0.000 0 0
1 42 ASN QD 52 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 43 PHE QB 44 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.025 0 0
1 44 VAL QG 21 no 100.0 100.0 7.132 7.132 0.000 16 2 no 0.060 0 0
1 45 PRO QB 46 no 100.0 100.0 3.353 3.353 0.000 7 1 no 0.019 0 0
1 45 PRO QG 45 no 100.0 100.0 2.393 2.393 0.000 7 1 no 0.060 0 0
1 48 PHE QB 8 no 100.0 100.0 1.681 1.681 0.000 27 8 no 0.012 0 0
1 49 VAL QG 43 no 100.0 0.0 0.000 0.001 0.001 8 2 no 0.056 0 0
1 50 CYS QB 2 no 100.0 100.0 3.607 3.608 0.001 34 8 no 0.056 0 0
1 52 LYS QB 35 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.041 0 0
1 52 LYS QG 49 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.047 0 0
1 53 CYS QB 19 no 100.0 100.0 0.940 0.940 0.000 17 2 no 0.000 0 0
1 54 GLY QA 59 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 55 LYS QB 15 no 100.0 100.0 1.446 1.446 0.000 19 4 no 0.015 0 0
1 55 LYS QD 39 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 55 LYS QG 48 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.006 0 0
1 57 PHE QB 5 no 100.0 100.0 3.165 3.165 0.000 29 8 no 0.017 0 0
1 59 ARG QB 57 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.002 0 0
1 59 ARG QG 64 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.028 0 0
1 60 ARG QB 38 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.009 0 0
1 60 ARG QG 47 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 63 MET QB 11 no 100.0 100.0 0.889 0.889 0.000 22 9 no 0.017 0 0
1 66 HIS QB 6 no 100.0 100.0 3.260 3.261 0.000 28 3 no 0.041 0 0
1 69 ASN QB 63 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 69 ASN QD 62 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 70 CYS QB 9 no 100.0 100.0 2.084 2.084 0.000 23 4 no 0.055 0 0
1 72 GLY QA 34 no 100.0 100.0 3.130 3.130 0.000 10 4 no 0.000 0 0
1 73 PRO QB 61 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 74 ASP QB 60 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 76 VAL QG 31 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.034 0 0
1 82 GLY QA 56 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
stop_
save_
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