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 |
|
|
629400 |
6emo   |
34179 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6emo
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 156
_Stereo_assign_list.Swap_count 1
_Stereo_assign_list.Swap_percentage 0.6
_Stereo_assign_list.Deassign_count 0
_Stereo_assign_list.Deassign_percentage 0.0
_Stereo_assign_list.Model_count 40
_Stereo_assign_list.Total_e_low_states 0.228
_Stereo_assign_list.Total_e_high_states 108.962
_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 7 GLU QB 81 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 10 MET QB 155 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 10 MET QG 62 no 100.0 0.0 0.000 0.000 0.000 8 8 no 0.021 0 0
1 13 ARG QG 154 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 14 LEU QB 30 no 100.0 100.0 1.843 1.843 0.000 13 4 no 0.005 0 0
1 14 LEU QD 7 no 0.0 0.0 0.000 0.008 0.008 24 12 no 0.239 0 0
1 15 GLN QB 118 no 2.5 0.0 0.000 0.000 0.000 4 0 no 0.068 0 0
1 15 GLN QG 58 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.029 0 0
1 16 ARG QB 117 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 16 ARG QD 153 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 16 ARG QG 80 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.002 0 0
1 17 ILE QG 57 no 100.0 100.0 1.023 1.023 0.000 8 0 no 0.000 0 0
1 18 HIS QB 39 no 100.0 100.0 1.321 1.321 0.000 10 0 no 0.015 0 0
1 20 GLU QG 116 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.090 0 0
1 21 ILE QG 35 no 100.0 100.0 2.205 2.205 0.000 11 0 no 0.000 0 0
1 22 LYS QB 46 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.007 0 0
1 22 LYS QD 79 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.013 0 0
1 22 LYS QE 119 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 22 LYS QG 28 no 100.0 100.0 0.738 0.738 0.000 13 0 no 0.025 0 0
1 23 ASN QB 115 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.028 0 0
1 23 ASN QD 114 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.072 0 0
1 24 SER QB 152 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 25 LEU QB 14 no 100.0 100.0 0.912 0.912 0.000 17 5 no 0.025 0 0
1 25 LEU QD 2 no 10.0 0.0 0.000 0.004 0.004 34 10 no 0.081 0 0
1 26 LYS QB 45 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.037 0 0
1 26 LYS QG 24 no 100.0 100.0 2.895 2.895 0.000 14 1 no 0.016 0 0
1 27 ILE QG 44 no 100.0 0.0 0.000 0.004 0.004 10 4 no 0.087 0 0
1 28 ASP QB 151 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.009 0 0
1 29 ASN QB 84 no 2.5 0.0 0.000 0.000 0.000 6 4 no 0.037 0 0
1 30 LEU QB 27 no 100.0 100.0 1.300 1.301 0.000 14 4 no 0.025 0 0
1 30 LEU QD 1 no 100.0 100.0 29.111 29.117 0.006 34 9 no 0.132 0 0
1 31 ASP QB 78 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.006 0 0
1 32 VAL QG 5 no 100.0 99.9 20.283 20.297 0.014 24 2 no 0.169 0 0
1 33 ASN QB 113 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.002 0 0
1 33 ASN QD 112 yes 100.0 100.0 0.926 0.926 0.000 4 0 no 0.032 0 0
1 34 ARG QD 111 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 34 ARG QG 56 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 35 CYS QB 43 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 36 ILE QG 150 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 37 GLU QB 110 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.012 0 0
1 37 GLU QG 109 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 39 LEU QB 61 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 39 LEU QD 18 no 100.0 0.0 0.000 0.000 0.000 16 4 no 0.032 0 0
1 40 ASP QB 77 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.006 0 0
1 41 GLU QG 55 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.150 0 0
1 42 LEU QB 19 no 100.0 0.0 0.000 0.000 0.000 16 8 no 0.049 0 0
1 42 LEU QD 12 no 100.0 0.0 0.000 0.001 0.001 18 4 no 0.099 0 0
1 44 SER QB 149 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 45 LEU QB 60 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 45 LEU QD 26 no 100.0 0.0 0.000 0.001 0.001 14 4 no 0.069 0 0
1 46 GLN QB 148 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 46 GLN QG 108 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 47 VAL QG 4 no 0.0 0.0 0.000 0.008 0.008 26 8 no 0.239 0 0
1 49 MET QG 20 no 100.0 100.0 0.600 0.601 0.000 15 0 no 0.022 0 0
1 50 GLN QB 107 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.004 0 0
1 50 GLN QE 147 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 50 GLN QG 106 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.013 0 0
1 51 GLN QB 54 no 100.0 0.0 0.000 0.008 0.008 8 0 no 0.166 0 0
1 51 GLN QE 146 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.049 0 0
1 51 GLN QG 76 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.003 0 0
1 53 GLN QB 13 no 100.0 100.0 3.375 3.375 0.000 17 0 no 0.022 0 0
1 53 GLN QE 145 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.097 0 0
1 53 GLN QG 21 no 100.0 100.0 1.500 1.501 0.001 15 1 no 0.060 0 0
1 54 LYS QD 105 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.019 0 0
1 54 LYS QE 144 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 54 LYS QG 104 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 55 HIS QB 31 no 100.0 100.0 3.148 3.148 0.000 12 0 no 0.024 0 0
1 57 GLU QG 143 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.017 0 0
1 58 MET QB 75 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 59 ILE QG 53 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 62 LEU QB 42 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 62 LEU QD 10 no 100.0 0.0 0.000 0.000 0.000 20 8 no 0.089 0 0
1 63 LYS QB 38 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.010 0 0
1 63 LYS QE 142 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 63 LYS QG 141 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 64 LYS QB 37 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.012 0 0
1 64 LYS QD 140 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.017 0 0
1 64 LYS QE 139 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.055 0 0
1 64 LYS QG 103 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.002 0 0
1 66 ARG QB 138 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 66 ARG QD 137 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 66 ARG QG 102 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 67 ARG QB 40 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.007 0 0
1 67 ARG QG 101 no 0.0 0.0 0.000 0.000 0.000 4 0 no 0.020 0 0
1 68 PHE QB 52 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 69 LYS QB 29 no 100.0 100.0 1.175 1.175 0.000 13 2 no 0.008 0 0
1 69 LYS QE 156 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 69 LYS QG 23 no 100.0 99.8 1.106 1.108 0.002 14 0 no 0.093 0 0
1 70 VAL QG 11 no 87.5 0.0 0.000 0.008 0.008 18 2 no 0.132 0 0
1 71 SER QB 32 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.000 0 0
1 72 GLN QB 136 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 72 GLN QE 135 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.036 0 0
1 73 VAL QG 25 no 100.0 0.0 0.000 0.001 0.001 14 4 no 0.046 0 0
1 74 ILE QG 100 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 75 MET QB 99 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 75 MET QG 63 no 100.0 100.0 2.290 2.290 0.000 7 0 no 0.013 0 0
1 76 GLU QB 74 no 0.0 0.0 0.000 0.001 0.001 6 0 no 0.049 0 0
1 76 GLU QG 134 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.014 0 0
1 77 LYS QD 98 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.003 0 0
1 77 LYS QE 41 no 100.0 0.0 0.000 0.001 0.001 10 4 no 0.046 0 0
1 77 LYS QG 133 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 78 SER QB 73 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.026 0 0
1 80 MET QG 72 no 0.0 0.0 0.000 0.000 0.000 6 0 no 0.021 0 0
1 81 LEU QB 59 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 81 LEU QD 9 no 100.0 0.0 0.000 0.003 0.003 20 4 no 0.228 0 0
1 82 TYR QB 97 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 83 ASN QB 96 no 0.0 0.0 0.000 0.000 0.000 4 0 no 0.039 0 0
1 83 ASN QD 95 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.047 0 0
1 84 LYS QD 71 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.007 0 0
1 84 LYS QG 51 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.011 0 0
1 86 LYS QB 70 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 86 LYS QD 69 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.010 0 0
1 86 LYS QG 68 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 87 ASN QD 94 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.115 0 0
1 88 MET QB 67 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.013 0 0
1 88 MET QG 50 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.037 0 0
1 89 PHE QB 36 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 90 LEU QB 34 no 100.0 99.9 1.850 1.852 0.002 12 4 no 0.122 0 0
1 90 LEU QD 3 no 100.0 98.8 7.422 7.516 0.094 27 6 no 0.498 0 0
1 93 GLU QB 132 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 95 ASP QB 131 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.130 0 0
1 98 ILE QG 93 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 102 LEU QB 92 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 102 LEU QD 130 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 104 LYS QG 129 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 106 GLU QB 128 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.009 0 0
1 106 GLU QG 127 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.007 0 0
1 107 LEU QB 126 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.002 0 0
1 107 LEU QD 66 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.092 0 0
1 111 TYR QB 85 no 100.0 100.0 1.175 1.175 0.000 5 0 no 0.050 0 0
1 112 GLN QB 125 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.087 0 0
1 113 ILE QG 16 no 100.0 100.0 1.457 1.457 0.000 16 3 no 0.026 0 0
1 114 PRO QB 49 no 100.0 100.0 0.275 0.275 0.000 8 0 no 0.020 0 0
1 114 PRO QD 17 no 100.0 99.9 1.672 1.673 0.001 16 4 no 0.036 0 0
1 114 PRO QG 124 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 115 LYS QB 91 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 115 LYS QD 123 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 117 VAL QG 8 no 100.0 0.0 0.000 0.000 0.000 20 0 no 0.019 0 0
1 120 ILE QG 22 no 100.0 100.0 0.760 0.760 0.000 14 0 no 0.000 0 0
1 121 PHE QB 83 no 92.5 100.0 0.127 0.127 0.000 6 2 no 0.000 0 0
1 122 ASN QB 90 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.034 0 0
1 122 ASN QD 89 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.043 0 0
1 124 PRO QD 88 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.039 0 0
1 126 ASP QB 87 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.022 0 0
1 127 ASP QB 122 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.059 0 0
1 128 GLU QB 65 no 100.0 99.9 0.357 0.358 0.000 6 0 no 0.038 0 0
1 129 GLU QB 82 no 100.0 99.9 0.916 0.917 0.001 6 2 no 0.083 0 0
1 129 GLU QG 48 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.002 0 0
1 130 PHE QB 33 no 100.0 100.0 0.773 0.773 0.000 12 3 no 0.025 0 0
1 131 VAL QG 6 no 100.0 99.6 10.540 10.585 0.045 24 6 no 0.296 0 0
1 132 GLY QA 15 no 100.0 100.0 4.101 4.102 0.001 17 7 no 0.080 0 0
1 133 PHE QB 47 no 100.0 100.0 1.559 1.559 0.000 9 1 no 0.019 0 0
1 134 ARG QB 64 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.020 0 0
1 134 ARG QG 86 no 0.0 0.0 0.000 0.000 0.000 4 0 no 0.022 0 0
1 135 ASP QB 121 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.028 0 0
1 136 ASP QB 120 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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