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 |
|
|
563282 |
2lud   |
18517 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lud
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 129
_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 0.101
_Stereo_assign_list.Total_e_high_states 0.257
_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 2 LYS QG 129 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.118 0 0
1 5 ASP QB 128 no 100.0 0.0 0.000 0.006 0.006 2 0 no 0.119 0 0
1 6 VAL QG 3 no 100.0 0.0 0.000 0.001 0.001 10 0 no 0.057 0 0
1 7 LEU QB 48 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.031 0 0
1 8 ARG QB 127 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 8 ARG QD 126 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.054 0 0
1 10 GLU QB 47 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.023 0 0
1 10 GLU QG 125 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.012 0 0
1 11 LEU QD 124 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 15 ARG QB 123 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 16 GLU QB 122 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 18 PHE QB 121 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 21 GLU QB 120 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.038 0 0
1 21 GLU QG 119 no 0.0 0.0 0.000 0.000 0.000 2 0 no 0.024 0 0
1 24 LYS QB 118 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.005 0 0
1 26 ASP QB 117 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.067 0 0
1 29 PHE QB 116 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 32 LEU QB 115 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 32 LEU QD 114 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 34 LEU QD 113 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 35 VAL QG 46 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.042 0 0
1 37 TYR QB 45 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.062 0 0
1 40 VAL QG 112 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 41 VAL QG 44 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.055 0 0
1 42 ASP QB 43 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 45 LEU QD 1 no 100.0 0.0 0.000 0.011 0.011 12 4 no 0.137 0 0
1 47 LEU QB 111 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 47 LEU QD 42 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.103 0 0
1 48 LYS QG 110 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 49 VAL QG 41 no 80.0 84.2 0.015 0.017 0.003 4 0 no 0.072 0 0
1 50 ASP QB 40 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.124 0 0
1 53 LYS QB 109 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.011 0 0
1 54 VAL QG 108 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 55 ASP QB 39 no 100.0 0.0 0.000 0.005 0.005 4 0 no 0.097 0 0
1 56 GLU QG 107 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.054 0 0
1 58 GLY QA 106 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 59 LYS QG 105 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 60 LYS QB 38 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.020 0 0
1 60 LYS QG 104 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 61 VAL QG 2 no 100.0 0.0 0.000 0.001 0.001 10 0 no 0.065 0 0
1 62 LYS QB 37 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.054 0 0
1 64 TYR QB 5 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.041 0 0
1 65 LEU QB 36 no 100.0 93.8 0.040 0.043 0.003 4 0 no 0.111 0 0
1 65 LEU QD 103 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 67 LYS QG 102 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 68 ILE QG 101 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 71 ARG QB 100 no 0.0 0.0 0.000 0.000 0.000 2 0 no 0.065 0 0
1 75 VAL QG 99 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.065 0 0
1 79 LEU QD 98 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.061 0 0
1 80 ASP QB 15 no 100.0 0.0 0.000 0.003 0.003 6 0 no 0.096 0 0
1 81 ASN QB 97 no 100.0 0.0 0.000 0.006 0.006 2 0 no 0.131 0 0
1 82 LEU QD 35 no 100.0 81.3 0.017 0.021 0.004 4 0 no 0.096 0 0
1 83 MET QG 96 no 100.0 0.0 0.000 0.007 0.007 2 0 no 0.172 0 0
1 85 LYS QG 95 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 86 VAL QG 14 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.008 0 0
1 89 ILE QG 34 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.010 0 0
1 95 GLU QG 94 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 106 LEU QB 33 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.113 0 0
1 110 LEU QB 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 112 LYS QB 32 no 100.0 98.2 0.044 0.045 0.001 4 0 no 0.065 0 0
1 113 PHE QB 4 no 90.0 88.7 0.008 0.009 0.001 8 0 no 0.067 0 0
1 115 GLU QB 31 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.046 0 0
1 115 GLU QG 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 116 ASP QB 13 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.015 0 0
1 120 GLU QB 91 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.066 0 0
1 120 GLU QG 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 121 GLN QB 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 121 GLN QG 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 122 GLU QG 30 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 123 LEU QB 29 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.026 0 0
1 123 LEU QD 87 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 124 HIS QB 86 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 134 LEU QB 28 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 134 LEU QD 27 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.049 0 0
1 138 LYS QB 26 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.077 0 0
1 140 GLN QB 85 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.113 0 0
1 140 GLN QG 84 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 141 HIS QB 12 no 100.0 0.0 0.000 0.003 0.003 6 0 no 0.070 0 0
1 142 ASP QB 25 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.042 0 0
1 143 GLU QG 83 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 144 LEU QB 82 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 145 LEU QB 81 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.004 0 0
1 146 LYS QB 80 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.121 0 0
1 147 LYS QB 8 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 148 PHE QB 24 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.051 0 0
1 151 LEU QB 23 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 151 LEU QD 11 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.078 0 0
1 156 LEU QB 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 156 LEU QD 22 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.100 0 0
1 160 ASP QB 78 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.064 0 0
1 164 TYR QB 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.037 0 0
1 165 LEU QB 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 169 GLU QB 75 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 169 GLU QG 74 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.139 0 0
1 170 TYR QB 73 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 173 PRO QD 72 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 174 MET QG 21 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.021 0 0
1 175 ASN QB 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 178 LYS QB 20 no 100.0 0.0 0.000 0.007 0.007 4 0 no 0.140 0 0
1 179 TRP QB 19 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 182 VAL QG 10 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.072 0 0
1 183 GLU QB 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 185 MET QB 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 185 MET QG 18 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 186 ILE QG 17 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.052 0 0
1 187 HIS QB 7 no 100.0 0.0 0.000 0.002 0.002 8 4 no 0.079 0 0
1 189 LYS QB 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 189 LYS QG 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 190 LEU QB 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.035 0 0
1 190 LEU QD 65 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 191 GLU QB 64 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 191 GLU QG 16 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.133 0 0
1 194 GLU QB 63 no 100.0 0.0 0.000 0.004 0.004 2 0 no 0.122 0 0
1 195 VAL QG 62 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 196 PRO QD 61 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 202 LEU QB 60 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 202 LEU QD 6 no 100.0 0.0 0.000 0.001 0.001 8 4 no 0.057 0 0
1 203 VAL QG 9 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 205 GLU QB 59 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 205 GLU QG 58 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 206 LEU QB 57 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 208 GLU QG 56 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.028 0 0
1 209 LEU QB 55 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 210 ARG QG 54 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 213 MET QB 53 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 214 MET QG 52 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.094 0 0
1 217 LEU QB 51 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.078 0 0
1 217 LEU QD 50 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 218 TYR QB 49 no 100.0 97.0 0.031 0.032 0.001 2 0 no 0.049 0 0
stop_
save_
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