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 |
|
|
649183 |
6vee   |
30704 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6vee
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 119
_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 0.256
_Stereo_assign_list.Total_e_high_states 13.885
_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 4 VAL QG 51 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 5 TRP QB 118 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 6 GLU QB 117 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 10 LEU QD 29 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 11 GLY QA 77 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 12 LEU QB 54 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 12 LEU QD 4 no 100.0 0.0 0.000 0.013 0.013 18 8 no 0.264 0 0
1 15 VAL QG 28 no 100.0 0.0 0.000 0.012 0.012 8 0 no 0.302 0 0
1 16 ASN QB 50 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.013 0 0
1 16 ASN QD 116 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 19 VAL QG 49 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 20 ASP QB 115 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 21 VAL QG 16 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.030 0 0
1 24 ASN QB 76 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 24 ASN QD 114 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 25 ILE QG 48 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.016 0 0
1 26 PHE QB 113 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 29 TRP QB 112 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 33 GLN QE 27 no 100.0 0.0 0.000 0.002 0.002 8 0 no 0.108 0 0
1 34 VAL QG 15 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 36 GLN QB 11 no 80.0 100.0 0.822 0.822 0.000 11 0 no 0.000 0 0
1 36 GLN QG 111 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 37 VAL QG 3 no 100.0 0.0 0.000 0.001 0.001 18 0 no 0.094 0 0
1 40 ARG QB 26 no 0.0 0.0 0.000 0.032 0.032 8 0 no 0.345 0 0
1 42 LEU QD 25 no 0.0 0.0 0.000 0.000 0.000 8 0 no 0.060 0 0
1 44 GLU QB 110 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 45 ASP QB 47 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 46 GLU QB 79 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 47 PRO QD 31 no 100.0 0.0 0.000 0.003 0.003 8 2 no 0.174 0 0
1 54 LYS QB 109 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 56 SER QB 75 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.063 0 0
1 58 ASP QB 108 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 59 ASP QB 46 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 63 HIS QB 74 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 64 VAL QG 17 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.094 0 0
1 67 ASP QB 81 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.003 0 0
1 68 ASP QB 107 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 71 GLU QB 106 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 72 HIS QB 105 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 75 ASP QB 30 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.038 0 0
1 76 ILE QG 35 no 100.0 99.9 1.378 1.380 0.001 7 0 no 0.103 0 0
1 77 VAL QG 1 no 100.0 99.3 4.929 4.964 0.035 32 4 no 0.382 0 0
1 78 LYS QG 24 no 100.0 0.0 0.000 0.002 0.002 8 0 no 0.137 0 0
1 80 LYS QG 45 no 100.0 0.0 0.000 0.004 0.004 6 0 no 0.224 0 0
1 81 ASN QB 73 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 82 VAL QG 8 no 100.0 0.0 0.000 0.001 0.001 12 0 no 0.071 0 0
1 89 VAL QG 44 no 100.0 0.0 0.000 0.067 0.067 6 0 no 0.336 0 0
1 91 PRO QB 82 no 100.0 97.1 0.383 0.395 0.012 3 0 no 0.339 0 0
1 91 PRO QD 43 no 100.0 99.9 0.565 0.565 0.000 6 0 no 0.081 0 0
1 93 GLU QG 104 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 94 ASN QB 72 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 94 ASN QD 103 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 96 GLU QB 102 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 96 GLU QG 71 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 97 VAL QG 42 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 99 GLN QB 41 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.020 0 0
1 99 GLN QE 53 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.058 0 0
1 99 GLN QG 10 no 100.0 0.0 0.000 0.007 0.007 12 4 no 0.267 0 0
1 100 VAL QG 23 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.037 0 0
1 101 VAL QG 22 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 104 ASN QD 101 no 25.0 100.0 0.005 0.005 0.000 2 0 no 0.000 0 0
1 108 ASP QB 40 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 109 TYR QB 119 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.022 0 0
1 110 PRO QD 100 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 112 LYS QD 5 no 100.0 99.4 0.853 0.859 0.006 17 2 no 0.199 0 0
1 118 ASP QB 70 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 119 VAL QG 7 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0
1 123 ARG QB 39 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.141 0 0
1 126 GLN QB 99 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 128 ARG QB 69 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.006 0 0
1 128 ARG QG 38 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.166 0 0
1 131 ARG QB 98 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 131 ARG QG 97 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 133 LEU QD 68 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 134 TYR QB 96 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 135 GLY QA 95 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 136 ASN QB 94 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 138 ARG QB 67 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 139 LEU QB 34 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 139 LEU QD 33 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 140 LEU QB 52 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 140 LEU QD 32 no 0.0 0.0 0.000 0.000 0.000 8 4 no 0.036 0 0
1 141 ASN QB 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 142 ASP QB 66 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 143 SER QB 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 144 GLN QB 65 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 144 GLN QG 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 145 LEU QB 13 no 100.0 99.9 0.986 0.987 0.001 11 4 no 0.102 0 0
1 145 LEU QD 19 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 148 CYS QB 64 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 153 VAL QG 63 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 154 ASP QB 62 no 100.0 0.0 0.000 0.007 0.007 4 0 no 0.142 0 0
1 156 VAL QG 14 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 157 LEU QB 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 157 LEU QD 21 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.036 0 0
1 159 ILE QG 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 160 GLU QG 61 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 161 LEU QB 18 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 161 LEU QD 6 no 0.0 0.0 0.000 0.005 0.005 14 4 no 0.264 0 0
1 162 PRO QB 12 no 100.0 99.2 0.807 0.813 0.006 11 4 no 0.161 0 0
1 163 LYS QG 20 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 164 GLU QB 37 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.012 0 0
1 166 ARG QG 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 168 LEU QB 80 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 168 LEU QD 9 no 100.0 0.0 0.000 0.014 0.014 12 4 no 0.260 0 0
1 169 ILE QG 60 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 171 SER QB 59 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 173 SER QB 87 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 174 GLN QE 58 no 95.0 99.6 0.344 0.345 0.001 4 0 no 0.109 0 0
1 174 GLN QG 36 no 100.0 100.0 0.664 0.664 0.000 6 0 no 0.000 0 0
1 175 PRO QD 57 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.027 0 0
1 176 PRO QB 78 no 80.0 99.9 0.831 0.832 0.001 4 2 no 0.113 0 0
1 176 PRO QD 86 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 177 PRO QB 55 no 100.0 100.0 0.080 0.080 0.000 5 0 no 0.000 0 0
1 177 PRO QD 85 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 179 LEU QD 2 no 100.0 98.2 0.982 1.000 0.018 20 6 no 0.297 0 0
1 181 ASN QD 84 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 184 LYS QB 56 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 187 PRO QD 83 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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