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 |
|
|
531843 |
2ln3   |
18145 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2ln3
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 132
_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 0.082
_Stereo_assign_list.Total_e_high_states 126.486
_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 LEU QB 98 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 3 LEU QD 97 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 5 ARG QB 116 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 5 ARG QD 11 no 100.0 0.0 0.000 0.000 0.000 20 8 no 0.000 0 0
1 5 ARG QG 119 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 7 ILE QG 51 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.000 0 0
1 9 SER QB 46 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0
1 10 GLN QB 96 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 10 GLN QE 95 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 10 GLN QG 62 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 11 ASN QB 114 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 11 ASN QD 131 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 12 LYS QB 20 no 100.0 0.0 0.000 0.000 0.000 16 10 no 0.018 0 0
1 12 LYS QD 63 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 12 LYS QE 15 no 100.0 0.0 0.000 0.002 0.002 18 16 no 0.119 0 0
1 12 LYS QG 22 no 100.0 0.0 0.000 0.000 0.000 14 6 no 0.000 0 0
1 13 GLU QB 85 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.029 0 0
1 13 GLU QG 130 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 14 GLU QB 113 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 14 GLU QG 112 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 15 LEU QB 14 no 100.0 0.0 0.000 0.000 0.000 18 8 no 0.000 0 0
1 15 LEU QD 3 no 100.0 100.0 6.060 6.061 0.001 65 13 no 0.052 0 0
1 16 LEU QB 71 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 16 LEU QD 4 no 100.0 100.0 8.891 8.894 0.003 62 20 no 0.119 0 0
1 17 GLU QB 82 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 17 GLU QG 111 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 18 ILE QG 110 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 20 LEU QB 70 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 20 LEU QD 69 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 21 LYS QB 94 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 21 LYS QD 129 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 21 LYS QE 128 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 21 LYS QG 17 no 100.0 0.0 0.000 0.000 0.000 16 4 no 0.091 0 0
1 22 PHE QB 12 no 100.0 0.0 0.000 0.000 0.000 20 10 no 0.000 0 0
1 23 ILE QG 81 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 24 SER QB 109 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 25 GLN QB 34 no 100.0 0.0 0.000 0.000 0.000 12 6 no 0.000 0 0
1 25 GLN QE 21 no 100.0 0.0 0.000 0.000 0.000 16 14 no 0.091 0 0
1 25 GLN QG 45 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0
1 26 GLY QA 127 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 27 LEU QB 32 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 27 LEU QD 7 no 100.0 100.0 13.542 13.545 0.002 40 12 no 0.132 0 0
1 28 ASP QB 61 no 100.0 0.0 0.000 0.002 0.002 8 0 no 0.151 0 0
1 29 LEU QB 13 no 100.0 0.0 0.000 0.000 0.000 18 8 no 0.000 0 0
1 29 LEU QD 1 no 100.0 100.0 16.226 16.226 0.000 82 25 no 0.024 0 0
1 30 GLU QB 80 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 30 GLU QG 19 no 100.0 0.0 0.000 0.002 0.002 16 8 no 0.176 0 0
1 31 VAL QG 5 no 100.0 99.9 15.623 15.638 0.015 54 11 no 0.157 0 0
1 32 GLU QB 25 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.025 0 0
1 32 GLU QG 40 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 33 PHE QB 44 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0
1 34 ASP QB 60 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 35 SER QB 16 no 100.0 0.0 0.000 0.000 0.000 16 4 no 0.000 0 0
1 37 ASP QB 59 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 38 ASP QB 58 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 39 LYS QB 93 no 100.0 0.0 0.000 0.001 0.001 6 4 no 0.092 0 0
1 39 LYS QD 79 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 39 LYS QE 50 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.021 0 0
1 39 LYS QG 78 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 40 GLU QB 39 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.038 0 0
1 40 GLU QG 38 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 41 ILE QG 31 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 42 GLU QB 108 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 42 GLU QG 107 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 43 GLU QB 92 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.030 0 0
1 43 GLU QG 106 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 44 PHE QB 30 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 45 GLU QB 84 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 45 GLU QG 27 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.000 0 0
1 46 ARG QB 105 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 46 ARG QD 126 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 46 ARG QG 57 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 47 ASP QB 49 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.031 0 0
1 48 MET QB 56 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 48 MET QG 43 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.038 0 0
1 49 GLU QB 55 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 49 GLU QG 18 no 100.0 0.0 0.000 0.000 0.000 16 8 no 0.039 0 0
1 50 ASP QB 77 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.024 0 0
1 51 LEU QB 68 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 51 LEU QD 9 no 100.0 100.0 18.638 18.640 0.003 36 6 no 0.107 0 0
1 53 LYS QD 104 no 100.0 0.0 0.000 0.006 0.006 4 0 no 0.339 0 0
1 53 LYS QE 125 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.167 0 0
1 53 LYS QG 103 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 54 LYS QB 42 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.077 0 0
1 54 LYS QE 124 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 54 LYS QG 76 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 56 GLY QA 132 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 57 VAL QG 6 no 100.0 99.9 16.211 16.223 0.011 50 6 no 0.221 0 0
1 58 GLN QB 91 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 58 GLN QE 118 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 58 GLN QG 75 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 59 ILE QG 54 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 60 GLN QB 67 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 60 GLN QE 90 no 100.0 0.0 0.000 0.001 0.001 6 4 no 0.111 0 0
1 60 GLN QG 123 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 61 LYS QB 33 no 100.0 0.0 0.000 0.000 0.000 12 6 no 0.000 0 0
1 61 LYS QD 89 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.007 0 0
1 61 LYS QE 35 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.000 0 0
1 61 LYS QG 37 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 62 GLN QB 66 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 62 GLN QE 117 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 62 GLN QG 88 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 63 TRP QB 74 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 64 GLN QB 65 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 64 GLN QE 87 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.013 0 0
1 65 GLY QA 122 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 66 ASN QB 121 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 66 ASN QD 102 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 67 LYS QB 86 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 67 LYS QD 120 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 67 LYS QE 48 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 67 LYS QG 73 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 68 LEU QB 29 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 68 LEU QD 2 no 100.0 100.0 19.404 19.405 0.001 73 12 no 0.095 0 0
1 69 ARG QB 24 no 100.0 0.0 0.000 0.000 0.000 14 8 no 0.000 0 0
1 69 ARG QD 23 no 100.0 0.0 0.000 0.000 0.000 14 8 no 0.009 0 0
1 69 ARG QG 36 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 70 ILE QG 26 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.000 0 0
1 71 ARG QB 72 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 71 ARG QD 28 no 100.0 0.0 0.000 0.002 0.002 12 4 no 0.176 0 0
1 71 ARG QG 53 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 72 LEU QB 47 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.003 0 0
1 72 LEU QD 8 no 100.0 100.0 11.302 11.306 0.004 37 5 no 0.129 0 0
1 73 LYS QB 101 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 73 LYS QD 100 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.214 0 0
1 73 LYS QE 83 no 100.0 0.0 0.000 0.009 0.009 6 2 no 0.151 0 0
1 73 LYS QG 52 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.074 0 0
1 74 GLY QA 41 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.081 0 0
1 75 SER QB 115 no 100.0 0.0 0.000 0.001 0.001 4 2 no 0.101 0 0
1 76 LEU QB 64 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.086 0 0
1 76 LEU QD 10 no 85.0 98.9 0.507 0.512 0.006 22 6 no 0.151 0 0
1 77 GLU QG 99 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.195 0 0
stop_
save_
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