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 |
|
|
428643 |
2i9y   |
7339 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2i9y
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 0.152
_Stereo_assign_list.Total_e_high_states 20.500
_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 11 GLU QB 32 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.025 0 0
1 13 SER QB 118 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 14 SER QB 71 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.061 0 0
1 15 LEU QB 22 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.060 0 0
1 15 LEU QD 21 no 100.0 0.0 0.000 0.026 0.026 8 4 no 0.207 0 0
1 16 VAL QG 31 no 100.0 0.0 0.000 0.005 0.005 6 0 no 0.128 0 0
1 17 GLY QA 117 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.079 0 0
1 18 LYS QB 70 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.023 0 0
1 19 LEU QB 39 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 19 LEU QD 20 no 0.0 0.0 0.000 0.005 0.005 8 4 no 0.106 0 0
1 20 GLU QG 69 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.036 0 0
1 22 ASP QB 15 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.097 0 0
1 23 VAL QG 5 no 0.0 0.0 0.000 0.003 0.003 12 0 no 0.077 0 0
1 24 GLU QG 68 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.098 0 0
1 25 ILE QG 116 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 26 LYS QG 6 no 100.0 0.0 0.000 0.002 0.002 10 0 no 0.166 0 0
1 28 SER QB 115 no 100.0 0.0 0.000 0.005 0.005 2 0 no 0.171 0 0
1 30 ASP QB 67 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 31 LYS QB 114 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 32 PHE QB 34 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.010 0 0
1 33 HIS QB 113 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 40 PRO QD 112 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 43 VAL QG 111 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 45 LYS QB 66 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.015 0 0
1 45 LYS QG 14 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 50 ASN QB 110 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 51 ILE QG 65 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.082 0 0
1 52 GLN QB 109 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 56 LEU QD 64 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 64 VAL QG 13 no 100.0 0.0 0.000 0.011 0.011 8 0 no 0.305 0 0
1 67 ILE QG 12 no 95.0 0.0 0.000 0.005 0.005 8 0 no 0.091 0 0
1 69 PHE QB 108 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 70 TRP QB 107 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 71 ASN QD 75 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 73 VAL QG 2 no 100.0 100.0 14.703 14.704 0.001 17 2 no 0.049 0 0
1 74 HIS QB 106 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 75 ASP QB 105 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.073 0 0
1 76 GLY QA 119 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.034 0 0
1 77 GLU QB 63 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.054 0 0
1 77 GLU QG 104 no 100.0 0.0 0.000 0.004 0.004 2 0 no 0.118 0 0
1 79 LYS QB 62 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.049 0 0
1 79 LYS QD 61 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.035 0 0
1 79 LYS QE 103 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.156 0 0
1 80 VAL QG 9 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 82 LYS QB 19 no 100.0 0.0 0.000 0.002 0.002 8 4 no 0.108 0 0
1 86 GLU QB 30 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 86 GLU QG 60 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.044 0 0
1 89 GLU QG 59 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 90 PRO QB 102 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 90 PRO QD 101 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 90 PRO QG 58 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.018 0 0
1 91 ASP QB 57 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.038 0 0
1 92 LYS QB 10 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.000 0 0
1 92 LYS QD 74 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 92 LYS QG 29 no 100.0 0.0 0.000 0.011 0.011 6 0 no 0.286 0 0
1 93 ASN QD 100 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.029 0 0
1 94 LEU QB 38 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 94 LEU QD 3 no 0.0 0.0 0.000 0.006 0.006 16 4 no 0.199 0 0
1 95 ILE QG 99 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 97 PHE QB 98 no 0.0 0.0 0.000 0.007 0.007 2 0 no 0.129 0 0
1 98 ARG QD 97 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 98 ARG QG 56 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 99 VAL QG 96 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 100 ILE QG 11 no 100.0 0.0 0.000 0.002 0.002 8 0 no 0.100 0 0
1 101 GLU QB 18 no 100.0 0.0 0.000 0.001 0.001 8 4 no 0.108 0 0
1 101 GLU QG 55 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.170 0 0
1 104 LEU QD 95 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.044 0 0
1 105 MET QB 94 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 106 LYS QE 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 106 LYS QG 28 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.133 0 0
1 107 GLU QB 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 108 TYR QB 27 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 109 LYS QE 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 111 PHE QB 90 no 100.0 0.0 0.000 0.004 0.004 2 0 no 0.143 0 0
1 112 LEU QB 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 116 GLN QB 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 116 GLN QE 73 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 116 GLN QG 87 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 117 VAL QG 1 no 100.0 100.0 5.645 5.645 0.000 25 6 no 0.031 0 0
1 119 PRO QB 86 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.071 0 0
1 120 LYS QB 54 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.045 0 0
1 121 PRO QD 85 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.052 0 0
1 123 GLY QA 84 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 124 PRO QB 83 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.100 0 0
1 126 SER QB 33 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 127 ILE QG 53 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.124 0 0
1 128 VAL QG 7 no 100.0 0.0 0.000 0.003 0.003 10 2 no 0.158 0 0
1 130 TRP QB 26 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.078 0 0
1 131 HIS QB 52 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.071 0 0
1 132 LEU QB 51 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 134 TYR QB 82 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 136 LYS QD 50 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 136 LYS QE 8 no 100.0 0.0 0.000 0.001 0.001 10 4 no 0.059 0 0
1 136 LYS QG 81 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 137 ILE QG 49 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 138 SER QB 48 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.092 0 0
1 139 GLU QB 47 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 141 VAL QG 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 143 HIS QB 46 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 144 PRO QD 45 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.039 0 0
1 144 PRO QG 37 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.041 0 0
1 145 GLU QG 25 no 100.0 0.0 0.000 0.007 0.007 6 0 no 0.185 0 0
1 147 LEU QB 36 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 147 LEU QD 4 no 0.0 0.0 0.000 0.005 0.005 14 4 no 0.152 0 0
1 148 LEU QB 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 148 LEU QD 24 no 100.0 0.0 0.000 0.006 0.006 6 0 no 0.088 0 0
1 150 PHE QB 23 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 152 VAL QG 44 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.024 0 0
1 153 GLU QG 43 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.048 0 0
1 154 VAL QG 78 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 156 LYS QG 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 158 ILE QG 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 159 ASP QB 42 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.009 0 0
1 160 GLU QG 41 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.121 0 0
1 162 LEU QB 35 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 162 LEU QD 17 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.035 0 0
1 163 LEU QB 72 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 163 LEU QD 16 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.056 0 0
1 165 GLU QB 40 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.174 0 0
stop_
save_
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