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 |
|
|
562826 |
2lsi   |
18432 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lsi
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 117
_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 15
_Stereo_assign_list.Total_e_low_states 0.114
_Stereo_assign_list.Total_e_high_states 30.152
_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 5 PRO QB 116 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 5 PRO QD 41 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.075 0 0
1 5 PRO QG 115 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 6 ASN QB 20 no 100.0 99.5 0.427 0.429 0.002 11 0 no 0.087 0 0
1 6 ASN QD 23 no 100.0 99.7 1.188 1.192 0.003 10 0 no 0.073 0 0
1 7 LEU QB 114 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 7 LEU QD 8 no 0.0 0.0 0.000 0.002 0.002 14 2 no 0.050 0 0
1 12 GLU QB 67 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 13 PHE QB 113 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 14 ASN QB 89 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 15 ASP QB 66 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 16 VAL QG 22 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.027 0 0
1 17 LYS QB 19 no 100.0 100.0 1.382 1.382 0.000 11 0 no 0.047 0 0
1 17 LYS QD 12 no 100.0 100.0 0.542 0.542 0.000 13 0 no 0.000 0 0
1 17 LYS QE 112 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 17 LYS QG 40 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.029 0 0
1 19 LEU QB 18 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 19 LEU QD 10 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.020 0 0
1 20 LEU QB 27 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 20 LEU QD 26 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 21 ARG QB 7 no 100.0 99.5 1.081 1.087 0.006 14 2 no 0.092 0 0
1 22 GLU QG 65 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.044 0 0
1 24 ILE QG 88 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 27 ILE QG 11 no 100.0 100.0 0.557 0.557 0.000 13 0 no 0.000 0 0
1 29 ASP QB 111 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.015 0 0
1 30 PRO QD 39 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.046 0 0
1 30 PRO QG 110 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.004 0 0
1 31 MET QB 109 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.048 0 0
1 31 MET QG 64 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.150 0 0
1 32 GLU QB 108 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 33 GLU QG 87 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 34 ASP QB 38 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 35 ILE QG 6 no 100.0 100.0 0.957 0.958 0.000 14 0 no 0.037 0 0
1 36 LEU QB 86 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.036 0 0
1 37 GLN QB 21 no 100.0 99.8 0.215 0.215 0.000 11 3 no 0.041 0 0
1 37 GLN QE 43 no 93.3 99.8 0.481 0.482 0.001 8 3 no 0.064 0 0
1 37 GLN QG 63 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.117 0 0
1 38 VAL QG 62 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.049 0 0
1 39 VAL QG 4 no 100.0 0.0 0.000 0.015 0.015 16 6 no 0.147 0 0
1 42 CYS QB 61 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 44 ASP QB 15 no 100.0 99.9 1.603 1.604 0.001 12 0 no 0.076 0 0
1 45 LEU QB 29 no 100.0 100.0 5.500 5.500 0.000 9 0 no 0.018 0 0
1 46 ILE QG 37 no 100.0 100.0 0.635 0.635 0.000 8 0 no 0.000 0 0
1 48 GLU QB 60 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.016 0 0
1 49 LYS QB 70 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 49 LYS QD 69 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.018 0 0
1 49 LYS QG 85 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 50 ASP QB 59 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.027 0 0
1 51 LEU QB 31 no 100.0 100.0 0.925 0.925 0.000 9 2 no 0.015 0 0
1 51 LEU QD 24 no 100.0 0.0 0.000 0.014 0.014 10 2 no 0.153 0 0
1 52 GLU QB 58 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 52 GLU QG 84 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 53 LYS QB 44 no 100.0 100.0 0.238 0.238 0.000 7 0 no 0.000 0 0
1 53 LYS QD 91 no 6.7 100.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 54 LEU QB 36 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 54 LEU QD 83 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.014 0 0
1 56 LEU QB 17 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 56 LEU QD 16 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.020 0 0
1 57 VAL QG 35 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 58 ILE QG 57 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 59 LYS QB 82 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.009 0 0
1 59 LYS QG 56 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.021 0 0
1 60 TYR QB 34 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.011 0 0
1 61 MET QB 81 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 61 MET QG 80 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 62 LYS QG 33 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.037 0 0
1 63 ARG QG 55 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 64 LEU QB 25 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 64 LEU QD 1 no 100.0 0.0 0.000 0.000 0.000 26 6 no 0.035 0 0
1 65 MET QB 42 no 93.3 99.9 0.692 0.693 0.001 8 2 no 0.058 0 0
1 65 MET QG 79 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 66 GLN QE 107 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.064 0 0
1 67 GLN QB 106 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 67 GLN QE 105 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 69 VAL QG 104 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 70 GLU QB 54 no 100.0 100.0 1.447 1.447 0.000 6 0 no 0.000 0 0
1 70 GLU QG 103 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 74 ASN QB 90 no 100.0 100.0 0.450 0.450 0.000 3 0 no 0.006 0 0
1 74 ASN QD 32 no 100.0 0.0 0.000 0.008 0.008 8 0 no 0.151 0 0
1 75 MET QG 53 no 100.0 0.0 0.000 0.021 0.021 6 0 no 0.187 0 0
1 77 PHE QB 68 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 78 ASP QB 102 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 79 PHE QB 52 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 80 ILE QG 14 no 100.0 100.0 4.858 4.861 0.002 13 2 no 0.059 0 0
1 81 LEU QB 101 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.027 0 0
1 82 ASP QB 13 no 100.0 99.8 2.251 2.256 0.005 13 2 no 0.093 0 0
1 83 ASN QB 2 no 100.0 99.7 0.895 0.897 0.003 22 4 no 0.075 0 0
1 83 ASN QD 3 no 100.0 0.0 0.000 0.003 0.003 20 10 no 0.059 0 0
1 84 VAL QG 51 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.005 0 0
1 85 GLN QB 5 no 100.0 99.8 1.623 1.626 0.002 15 4 no 0.076 0 0
1 85 GLN QE 9 no 100.0 0.0 0.000 0.002 0.002 14 4 no 0.091 0 0
1 85 GLN QG 100 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 86 VAL QG 50 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.063 0 0
1 88 LEU QD 78 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 89 GLN QB 28 no 100.0 99.3 1.382 1.393 0.010 9 0 no 0.145 0 0
1 90 GLN QB 99 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 90 GLN QE 98 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 90 GLN QG 49 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.001 0 0
1 92 TYR QB 48 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 93 GLY QA 117 no 100.0 100.0 0.382 0.382 0.000 1 0 no 0.001 0 0
1 94 SER QB 97 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.019 0 0
1 96 LEU QD 77 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.071 0 0
1 97 LYS QB 96 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 98 VAL QG 95 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 5 LYS QB 94 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.094 0 0
2 5 LYS QG 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 6 SER QB 47 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.001 0 0
2 7 PHE QB 46 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
2 8 PHE QB 30 no 100.0 100.0 0.326 0.327 0.000 9 2 no 0.038 0 0
2 10 LYS QB 76 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.003 0 0
2 10 LYS QG 75 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 11 LYS QB 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.006 0 0
2 11 LYS QE 74 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.048 0 0
2 14 GLU QG 73 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.038 0 0
2 15 ARG QD 45 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.008 0 0
2 16 LYS QB 72 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.073 0 0
2 17 TRP QB 71 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.043 0 0
stop_
save_
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