NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
420264 |
2eee   |
10164 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2eee
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 173
_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 0.028
_Stereo_assign_list.Total_e_high_states 556.916
_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 9 SER QB 122 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.053 0 0
1 10 ARG QB 149 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 10 ARG QD 170 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.001 0 0
1 10 ARG QG 148 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.174 0 0
1 11 ILE QG 169 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 13 TYR QB 108 no 100.0 100.0 1.843 1.843 0.000 7 1 no 0.000 0 0
1 14 VAL QG 20 no 100.0 100.0 28.770 28.770 0.000 20 2 no 0.004 0 0
1 15 LYS QB 121 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.005 0 0
1 15 LYS QG 92 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.004 0 0
1 16 GLY QA 98 no 100.0 100.0 1.302 1.302 0.000 8 2 no 0.000 0 0
1 17 ASP QB 65 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.005 0 0
1 18 LEU QB 76 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.001 0 0
1 18 LEU QD 2 no 100.0 100.0 28.903 28.903 0.000 42 17 no 0.018 0 0
1 19 PHE QB 147 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.008 0 0
1 21 CYS QB 168 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 22 PRO QB 132 no 100.0 100.0 0.751 0.751 0.000 5 0 no 0.021 0 0
1 22 PRO QG 158 no 100.0 100.0 0.396 0.396 0.000 3 0 no 0.034 0 0
1 25 ASP QB 107 no 100.0 100.0 2.026 2.026 0.000 7 1 no 0.014 0 0
1 26 SER QB 97 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 27 LEU QB 22 no 100.0 100.0 4.124 4.124 0.000 19 7 no 0.001 0 0
1 27 LEU QD 15 no 100.0 100.0 20.608 20.608 0.000 26 7 no 0.027 0 0
1 30 CYS QB 146 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 31 ILE QG 120 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 32 SER QB 167 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 33 GLU QB 119 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.001 0 0
1 33 GLU QG 46 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.062 0 0
1 34 ASP QB 75 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 35 CYS QB 55 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.001 0 0
1 36 ARG QB 145 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.022 0 0
1 36 ARG QG 103 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.009 0 0
1 38 GLY QA 173 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 40 GLY QA 144 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 41 ILE QG 31 no 100.0 0.0 0.000 0.000 0.000 16 4 no 0.000 0 0
1 43 VAL QG 14 no 100.0 100.0 27.396 27.397 0.001 26 4 no 0.062 0 0
1 44 LEU QB 71 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0
1 44 LEU QD 16 no 100.0 100.0 15.806 15.806 0.000 24 4 no 0.030 0 0
1 45 PHE QB 118 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.019 0 0
1 46 LYS QE 126 no 100.0 0.0 0.000 0.002 0.002 6 2 no 0.112 0 0
1 47 LYS QB 91 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 47 LYS QG 90 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.060 0 0
1 48 LYS QB 64 no 100.0 99.9 2.107 2.109 0.002 10 0 no 0.176 0 0
1 48 LYS QD 143 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.104 0 0
1 48 LYS QE 131 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.003 0 0
1 48 LYS QG 102 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.002 0 0
1 49 PHE QB 125 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.001 0 0
1 51 GLY QA 104 no 100.0 0.0 0.000 0.000 0.000 8 6 no 0.008 0 0
1 52 VAL QG 39 no 100.0 100.0 6.283 6.283 0.000 13 2 no 0.002 0 0
1 53 GLN QB 166 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 53 GLN QE 142 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 54 GLU QB 43 no 100.0 100.0 1.938 1.938 0.000 13 6 no 0.005 0 0
1 54 GLU QG 96 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.006 0 0
1 55 LEU QB 52 no 100.0 100.0 0.242 0.242 0.000 12 4 no 0.000 0 0
1 55 LEU QD 6 no 100.0 100.0 26.594 26.594 0.000 36 14 no 0.004 0 0
1 56 LEU QB 58 no 100.0 100.0 1.109 1.109 0.000 11 4 no 0.002 0 0
1 56 LEU QD 19 no 100.0 100.0 14.770 14.770 0.000 22 8 no 0.004 0 0
1 57 ASN QD 63 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 58 GLN QB 34 no 100.0 0.0 0.000 0.000 0.000 16 12 no 0.000 0 0
1 58 GLN QE 29 no 100.0 100.0 3.025 3.025 0.000 18 8 no 0.010 0 0
1 58 GLN QG 141 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 59 GLN QB 157 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 59 GLN QE 156 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 59 GLN QG 117 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 60 LYS QB 89 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 60 LYS QD 140 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.052 0 0
1 60 LYS QE 54 no 0.0 0.0 0.000 0.000 0.000 12 8 no 0.020 0 0
1 60 LYS QG 23 no 100.0 100.0 1.126 1.126 0.000 19 8 no 0.072 0 0
1 61 LYS QB 165 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 62 SER QB 95 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.004 0 0
1 64 GLU QB 88 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 65 VAL QG 7 no 100.0 100.0 20.643 20.643 0.000 34 4 no 0.014 0 0
1 67 VAL QG 17 no 100.0 100.0 22.575 22.575 0.000 24 6 no 0.037 0 0
1 68 LEU QB 25 no 100.0 100.0 2.987 2.988 0.000 18 5 no 0.053 0 0
1 68 LEU QD 9 no 100.0 100.0 19.191 19.191 0.000 32 16 no 0.008 0 0
1 69 LYS QB 139 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.009 0 0
1 69 LYS QD 138 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.022 0 0
1 69 LYS QE 130 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.071 0 0
1 69 LYS QG 155 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.071 0 0
1 70 ARG QB 137 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 70 ARG QD 164 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.026 0 0
1 71 ASP QB 163 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 73 ARG QB 136 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 73 ARG QG 56 no 100.0 100.0 1.367 1.367 0.000 11 2 no 0.019 0 0
1 74 TYR QB 70 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.071 0 0
1 75 ILE QG 24 no 100.0 100.0 3.139 3.139 0.000 18 4 no 0.021 0 0
1 76 TYR QB 28 no 100.0 100.0 0.897 0.897 0.000 18 7 no 0.002 0 0
1 77 TYR QB 69 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.003 0 0
1 78 LEU QB 51 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 78 LEU QD 8 no 100.0 100.0 32.299 32.299 0.000 33 9 no 0.004 0 0
1 79 ILE QG 62 no 100.0 100.0 0.300 0.300 0.000 10 0 no 0.004 0 0
1 81 LYS QG 162 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.039 0 0
1 82 LYS QG 87 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 83 ARG QB 116 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.022 0 0
1 83 ARG QG 115 no 0.0 0.0 0.000 0.001 0.001 6 0 no 0.129 0 0
1 85 SER QB 161 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 86 HIS QB 86 no 100.0 100.0 0.513 0.513 0.000 8 0 no 0.014 0 0
1 87 LYS QB 129 no 100.0 99.7 0.569 0.571 0.002 6 4 no 0.079 0 0
1 87 LYS QE 152 no 100.0 0.0 0.000 0.001 0.001 4 2 no 0.067 0 0
1 88 PRO QB 135 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.001 0 0
1 88 PRO QD 79 no 100.0 99.8 1.356 1.359 0.003 9 6 no 0.079 0 0
1 88 PRO QG 151 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 90 TYR QB 114 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 91 GLU QB 106 no 100.0 100.0 0.686 0.686 0.000 7 0 no 0.002 0 0
1 92 ASN QB 47 no 100.0 100.0 1.081 1.081 0.000 12 2 no 0.000 0 0
1 92 ASN QD 36 no 100.0 100.0 1.313 1.313 0.000 14 4 no 0.004 0 0
1 93 LEU QB 101 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 93 LEU QD 12 no 100.0 100.0 18.886 18.886 0.000 28 5 no 0.006 0 0
1 94 GLN QB 72 no 100.0 100.0 1.792 1.792 0.000 10 3 no 0.003 0 0
1 94 GLN QE 105 no 100.0 100.0 0.307 0.307 0.000 8 7 no 0.000 0 0
1 94 GLN QG 44 no 100.0 100.0 0.806 0.806 0.000 13 8 no 0.003 0 0
1 95 LYS QB 85 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.004 0 0
1 95 LYS QG 84 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.046 0 0
1 97 LEU QB 53 no 100.0 100.0 0.868 0.868 0.000 12 6 no 0.000 0 0
1 97 LEU QD 11 no 100.0 100.0 37.944 37.944 0.000 29 12 no 0.000 0 0
1 98 GLU QB 68 no 100.0 100.0 0.646 0.646 0.000 10 2 no 0.005 0 0
1 98 GLU QG 50 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.001 0 0
1 100 MET QB 67 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0
1 100 MET QG 83 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 101 LYS QB 42 no 100.0 100.0 0.750 0.750 0.000 13 5 no 0.001 0 0
1 101 LYS QD 78 no 100.0 100.0 1.336 1.336 0.000 9 3 no 0.091 0 0
1 101 LYS QE 77 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.025 0 0
1 101 LYS QG 74 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 102 SER QB 82 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 103 HIS QB 66 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.032 0 0
1 104 CYS QB 30 no 100.0 100.0 0.789 0.789 0.000 16 4 no 0.009 0 0
1 105 LEU QB 49 no 100.0 100.0 3.264 3.264 0.000 12 4 no 0.005 0 0
1 105 LEU QD 33 no 100.0 100.0 1.867 1.867 0.000 16 5 no 0.023 0 0
1 106 LYS QG 81 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 107 ASN QB 94 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.011 0 0
1 107 ASN QD 61 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 109 VAL QG 5 no 100.0 100.0 36.098 36.098 0.000 37 7 no 0.012 0 0
1 111 ASP QB 113 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.011 0 0
1 112 LEU QB 18 no 100.0 100.0 1.628 1.628 0.000 23 8 no 0.000 0 0
1 112 LEU QD 4 no 100.0 100.0 22.644 22.644 0.000 38 12 no 0.054 0 0
1 113 SER QB 128 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.027 0 0
1 114 MET QB 32 no 100.0 100.0 2.683 2.684 0.000 16 5 no 0.050 0 0
1 114 MET QG 41 no 100.0 100.0 0.686 0.686 0.000 13 4 no 0.021 0 0
1 115 PRO QD 37 no 100.0 100.0 1.542 1.542 0.000 14 7 no 0.005 0 0
1 115 PRO QG 93 no 100.0 100.0 0.733 0.733 0.000 8 2 no 0.003 0 0
1 116 ARG QB 127 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.025 0 0
1 116 ARG QD 100 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.025 0 0
1 116 ARG QG 172 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 117 ILE QG 124 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 118 GLY QA 171 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 121 LEU QB 154 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 121 LEU QD 153 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 123 ARG QB 160 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.031 0 0
1 123 ARG QD 134 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.051 0 0
1 124 LEU QB 73 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.003 0 0
1 124 LEU QD 13 no 100.0 100.0 5.674 5.674 0.000 27 10 no 0.001 0 0
1 125 GLN QB 26 no 100.0 100.0 1.945 1.945 0.000 18 6 no 0.000 0 0
1 126 TRP QB 159 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 127 GLU QB 150 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 127 GLU QG 133 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 128 ASN QB 57 no 100.0 100.0 0.336 0.336 0.000 11 3 no 0.001 0 0
1 128 ASN QD 99 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 129 VAL QG 10 no 100.0 100.0 32.597 32.597 0.000 29 8 no 0.000 0 0
1 130 SER QB 60 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 132 MET QB 35 no 100.0 100.0 3.384 3.384 0.000 15 5 no 0.015 0 0
1 132 MET QG 27 no 100.0 100.0 1.221 1.221 0.000 18 7 no 0.000 0 0
1 133 ILE QG 48 no 100.0 100.0 4.384 4.384 0.000 12 4 no 0.004 0 0
1 134 GLU QG 45 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.017 0 0
1 135 GLU QG 123 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 136 VAL QG 1 no 100.0 100.0 47.427 47.427 0.000 46 24 no 0.001 0 0
1 137 PHE QB 59 no 100.0 100.0 2.388 2.388 0.000 10 0 no 0.006 0 0
1 138 GLU QB 112 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.026 0 0
1 138 GLU QG 80 no 100.0 0.0 0.000 0.004 0.004 8 0 no 0.256 0 0
1 142 ILE QG 38 no 100.0 100.0 0.263 0.263 0.000 13 0 no 0.000 0 0
1 143 LYS QB 111 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.048 0 0
1 143 LYS QG 110 no 100.0 0.0 0.000 0.003 0.003 6 0 no 0.227 0 0
1 144 ILE QG 21 no 100.0 100.0 0.527 0.527 0.000 20 5 no 0.030 0 0
1 146 VAL QG 3 no 100.0 100.0 22.525 22.525 0.000 38 7 no 0.012 0 0
1 147 TYR QB 40 no 100.0 100.0 0.912 0.912 0.000 13 4 no 0.004 0 0
1 149 LEU QD 109 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.001 0 0
stop_
save_
Contact the webmaster for help, if required. Friday, May 3, 2024 5:08:34 AM GMT (wattos1)