NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
454102 |
2ytu   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2ytu
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 131
_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 0.005
_Stereo_assign_list.Total_e_high_states 118.152
_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 MET QG 131 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 12 SER QB 130 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 15 ASP QB 129 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 16 GLU QB 128 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 16 GLU QG 127 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 17 LYS QG 126 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 19 GLY QA 105 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 20 PRO QG 104 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 21 PRO QD 125 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 23 PRO QD 106 no 100.0 100.0 0.013 0.013 0.000 3 0 no 0.000 0 0
1 28 ASN QB 124 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 30 ARG QG 101 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 31 ARG QD 123 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 31 ARG QG 122 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 32 VAL QG 39 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 33 ILE QG 100 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 34 VAL QG 8 no 100.0 100.0 13.879 13.879 0.001 21 9 no 0.026 0 0
1 35 PRO QB 103 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 35 PRO QD 29 no 100.0 99.9 0.833 0.834 0.001 10 3 no 0.032 0 0
1 35 PRO QG 34 no 100.0 99.9 0.746 0.746 0.001 9 2 no 0.026 0 0
1 37 ASP QB 99 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 40 LEU QB 74 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.001 0 0
1 40 LEU QD 47 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 41 TRP QB 33 no 100.0 100.0 1.007 1.007 0.000 9 2 no 0.000 0 0
1 43 GLN QB 98 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 43 GLN QG 97 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 44 GLU QB 96 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 44 GLU QG 65 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 45 HIS QB 25 no 100.0 100.0 1.747 1.747 0.000 11 3 no 0.003 0 0
1 46 VAL QG 9 no 100.0 0.0 0.000 0.000 0.000 20 8 no 0.000 0 0
1 47 ARG QB 38 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 47 ARG QD 121 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.001 0 0
1 47 ARG QG 95 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 48 GLN QB 94 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 48 GLN QG 93 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 49 TRP QB 42 no 100.0 100.0 2.809 2.809 0.000 8 2 no 0.002 0 0
1 50 LEU QB 22 no 100.0 100.0 1.038 1.038 0.000 12 3 no 0.000 0 0
1 50 LEU QD 7 no 100.0 0.0 0.000 0.000 0.000 24 6 no 0.000 0 0
1 51 GLU QB 49 no 100.0 100.0 0.959 0.959 0.000 7 0 no 0.000 0 0
1 51 GLU QG 64 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 52 TRP QB 63 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 54 ILE QG 41 no 100.0 100.0 2.083 2.083 0.000 8 2 no 0.000 0 0
1 55 LYS QB 62 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.021 0 0
1 55 LYS QD 120 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 55 LYS QG 61 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.050 0 0
1 56 GLU QB 37 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 56 GLU QG 60 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 57 TYR QB 46 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 58 SER QB 119 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 59 LEU QB 26 no 100.0 100.0 0.897 0.897 0.000 11 4 no 0.000 0 0
1 59 LEU QD 1 no 100.0 100.0 20.144 20.144 0.000 37 14 no 0.002 0 0
1 60 MET QB 92 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.035 0 0
1 60 MET QG 59 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 61 GLU QB 91 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 61 GLU QG 58 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 62 ILE QG 90 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 63 ASP QB 57 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 65 SER QB 118 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 66 PHE QB 19 no 100.0 100.0 0.780 0.780 0.000 13 0 no 0.001 0 0
1 67 PHE QB 73 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 68 GLN QB 89 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 68 GLN QG 56 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 69 ASN QB 117 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 70 MET QB 36 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 70 MET QG 14 no 100.0 100.0 1.817 1.817 0.000 16 2 no 0.000 0 0
1 71 ASP QB 88 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.043 0 0
1 72 GLY QA 116 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 73 LYS QB 45 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 73 LYS QD 115 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 73 LYS QE 72 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 73 LYS QG 87 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 74 GLU QB 86 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 74 GLU QG 44 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 75 LEU QB 16 no 100.0 100.0 1.319 1.319 0.000 16 6 no 0.000 0 0
1 75 LEU QD 2 no 100.0 100.0 5.310 5.310 0.000 29 10 no 0.000 0 0
1 76 CYS QB 85 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 77 LYS QB 32 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 77 LYS QD 71 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.003 0 0
1 77 LYS QE 70 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.001 0 0
1 77 LYS QG 84 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.088 0 0
1 78 MET QB 83 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 78 MET QG 21 no 100.0 100.0 2.096 2.096 0.000 12 0 no 0.000 0 0
1 79 ASN QB 82 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 80 LYS QB 24 no 100.0 100.0 0.863 0.863 0.000 11 2 no 0.000 0 0
1 80 LYS QD 102 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.001 0 0
1 80 LYS QE 17 no 100.0 0.0 0.000 0.000 0.000 16 10 no 0.000 0 0
1 80 LYS QG 81 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 81 GLU QB 80 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 81 GLU QG 40 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.020 0 0
1 82 ASP QB 28 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 83 PHE QB 20 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0
1 84 LEU QB 67 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 84 LEU QD 4 no 100.0 100.0 22.784 22.784 0.000 25 6 no 0.013 0 0
1 85 ARG QD 55 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 85 ARG QG 79 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 89 LEU QB 43 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 89 LEU QD 10 no 100.0 0.0 0.000 0.000 0.000 20 12 no 0.000 0 0
1 90 TYR QB 78 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 91 ASN QB 11 no 100.0 100.0 0.461 0.461 0.000 19 4 no 0.000 0 0
1 91 ASN QD 12 no 100.0 100.0 2.254 2.254 0.000 17 2 no 0.001 0 0
1 93 GLU QB 50 no 100.0 100.0 1.963 1.963 0.000 7 1 no 0.000 0 0
1 93 GLU QG 3 no 100.0 100.0 4.248 4.248 0.000 28 8 no 0.001 0 0
1 94 VAL QG 5 no 100.0 100.0 13.610 13.610 0.000 25 7 no 0.001 0 0
1 95 LEU QB 35 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 95 LEU QD 18 no 100.0 0.0 0.000 0.000 0.000 14 2 no 0.000 0 0
1 96 LEU QB 31 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 96 LEU QD 15 no 100.0 0.0 0.000 0.000 0.000 16 4 no 0.000 0 0
1 97 SER QB 48 no 100.0 100.0 0.373 0.373 0.000 7 0 no 0.000 0 0
1 98 HIS QB 27 no 100.0 100.0 0.767 0.767 0.000 10 0 no 0.000 0 0
1 99 LEU QB 30 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 99 LEU QD 6 no 100.0 0.0 0.000 0.000 0.000 24 6 no 0.000 0 0
1 100 SER QB 77 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 101 TYR QB 114 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 102 LEU QB 113 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 102 LEU QD 54 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 103 ARG QB 76 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 103 ARG QD 75 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 103 ARG QG 112 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 104 GLU QB 111 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 104 GLU QG 69 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 105 SER QB 66 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 106 SER QB 53 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 107 LEU QB 52 no 100.0 100.0 2.008 2.008 0.000 6 0 no 0.000 0 0
1 107 LEU QD 23 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.040 0 0
1 108 LEU QB 68 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 108 LEU QD 13 no 100.0 100.0 11.338 11.338 0.000 17 6 no 0.000 0 0
1 110 TYR QB 110 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 122 LEU QD 109 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 123 SER QB 108 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 124 VAL QG 51 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 125 LYS QD 107 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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