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 |
|
|
552935 |
2lnw   |
18182 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lnw
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 98
_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 0.036
_Stereo_assign_list.Total_e_high_states 64.127
_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 13 PRO QB 97 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 16 GLU QB 96 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 17 ILE QG 95 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.003 0 0
1 18 ASP QB 35 no 0.0 0.0 0.000 0.001 0.001 6 0 no 0.076 0 0
1 19 TYR QB 55 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 24 TRP QB 54 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 25 PHE QB 20 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.012 0 0
1 27 GLY QA 53 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.064 0 0
1 28 ASN QD 94 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 29 MET QB 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 29 MET QG 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 30 GLU QG 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 32 GLN QB 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 33 GLN QB 52 no 100.0 0.0 0.000 0.008 0.008 4 0 no 0.082 0 0
1 33 GLN QE 51 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 35 ASP QB 50 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.005 0 0
1 36 ASN QD 34 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.021 0 0
1 37 LEU QB 49 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 37 LEU QD 5 no 100.0 100.0 4.682 4.682 0.000 16 2 no 0.000 0 0
1 38 LEU QB 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 38 LEU QD 6 no 100.0 100.0 6.888 6.888 0.000 16 3 no 0.006 0 0
1 39 LYS QB 48 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 39 LYS QD 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 39 LYS QG 87 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 41 HIS QB 15 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.029 0 0
1 43 SER QB 86 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.010 0 0
1 44 GLY QA 11 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.014 0 0
1 46 TYR QB 33 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 47 LEU QD 9 no 95.0 100.0 0.248 0.248 0.000 15 3 no 0.000 0 0
1 49 ARG QB 85 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 49 ARG QD 32 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 51 ARG QB 84 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 54 GLU QB 83 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 54 GLU QG 82 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.018 0 0
1 56 GLU QB 81 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 57 ARG QB 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 57 ARG QD 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 57 ARG QG 78 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 58 PHE QB 47 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 62 ILE QG 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 63 LYS QB 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 63 LYS QD 75 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 63 LYS QE 46 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.021 0 0
1 63 LYS QG 74 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.022 0 0
1 64 PHE QB 45 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 65 ASN QB 44 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 67 GLU QB 73 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 68 VAL QG 1 no 100.0 100.0 12.051 12.051 0.000 25 0 no 0.014 0 0
1 71 ILE QG 72 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.014 0 0
1 72 LYS QB 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 73 VAL QG 2 no 100.0 100.0 11.121 11.121 0.000 20 2 no 0.000 0 0
1 74 VAL QG 10 no 100.0 100.0 9.082 9.082 0.000 13 2 no 0.055 0 0
1 75 GLU QB 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 76 LYS QB 98 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 78 ASN QB 43 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.033 0 0
1 79 TRP QB 14 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.033 0 0
1 80 ILE QG 31 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.036 0 0
1 81 HIS QB 30 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 82 ILE QG 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 84 GLU QG 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 86 LYS QG 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 87 LYS QB 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.013 0 0
1 88 PHE QB 13 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 89 ASP QB 42 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 90 SER QB 41 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.023 0 0
1 91 LEU QB 29 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 91 LEU QD 8 no 5.0 100.0 0.000 0.000 0.000 15 3 no 0.000 0 0
1 92 LEU QB 28 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.012 0 0
1 93 GLU QB 12 no 100.0 0.0 0.000 0.000 0.000 11 0 no 0.000 0 0
1 94 LEU QB 65 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 95 VAL QG 7 no 100.0 100.0 7.118 7.118 0.000 16 4 no 0.000 0 0
1 96 GLU QG 27 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.020 0 0
1 97 TYR QB 40 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 98 TYR QB 56 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 99 GLN QB 39 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 99 GLN QE 21 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 101 HIS QB 26 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.035 0 0
1 102 SER QB 25 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.064 0 0
1 103 LEU QB 64 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 103 LEU QD 3 no 100.0 100.0 3.991 3.991 0.000 19 1 no 0.000 0 0
1 104 LYS QB 19 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.030 0 0
1 105 GLU QG 24 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 106 SER QB 23 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.005 0 0
1 107 PHE QB 18 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 109 GLN QG 63 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 110 LEU QD 17 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.002 0 0
1 111 ASP QB 22 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.075 0 0
1 114 LEU QB 62 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 114 LEU QD 4 no 100.0 100.0 8.910 8.910 0.000 17 4 no 0.000 0 0
1 115 LYS QB 38 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 115 LYS QD 61 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 115 LYS QG 60 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 117 PRO QD 59 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 118 TYR QB 36 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.017 0 0
1 119 LYS QG 16 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.042 0 0
1 121 ARG QB 37 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 122 GLU QB 58 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 8 VAL QG 57 no 0.0 0.0 0.000 0.024 0.024 2 0 no 0.221 0 0
stop_
save_
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