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 |
|
|
406403 |
1xn6   |
6365 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1xn6
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 0.025
_Stereo_assign_list.Total_e_high_states 62.919
_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 3 GLN QB 136 no 30.0 98.7 0.008 0.008 0.000 6 2 no 0.046 0 0
1 3 GLN QE 169 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 4 GLN QB 122 no 65.0 99.8 0.038 0.038 0.000 7 2 no 0.040 0 0
1 4 GLN QE 168 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 5 ASN QB 120 no 70.0 99.7 0.039 0.039 0.000 7 1 no 0.050 0 0
1 5 ASN QD 173 no 100.0 100.0 0.177 0.177 0.000 1 1 no 0.000 0 0
1 7 LEU QB 53 no 100.0 100.0 1.310 1.310 0.000 15 7 no 0.022 0 0
1 7 LEU QD 7 no 100.0 100.0 1.058 1.058 0.000 45 23 no 0.000 0 0
1 8 ASN QB 140 no 100.0 99.9 0.525 0.526 0.001 5 0 no 0.056 0 0
1 8 ASN QD 167 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 9 ASP QB 109 no 100.0 100.0 0.075 0.075 0.000 8 0 no 0.000 0 0
1 10 ILE QG 131 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 11 LYS QB 64 no 5.0 100.0 0.000 0.000 0.000 13 0 no 0.000 0 0
1 11 LYS QG 108 no 10.0 100.0 0.001 0.001 0.000 8 0 no 0.000 0 0
1 12 GLN QB 41 no 100.0 99.6 0.156 0.157 0.001 17 7 no 0.075 0 0
1 12 GLN QE 38 no 80.0 100.0 0.027 0.027 0.000 17 6 no 0.012 0 0
1 12 GLN QG 40 no 20.0 59.8 0.001 0.002 0.001 17 7 no 0.119 0 0
1 14 ILE QG 133 no 100.0 0.0 0.000 0.000 0.000 6 1 no 0.000 0 0
1 15 VAL QG 12 no 100.0 100.0 4.599 4.599 0.000 33 8 no 0.000 0 0
1 16 PHE QB 30 no 100.0 100.0 0.169 0.169 0.000 19 6 no 0.000 0 0
1 17 ASN QB 47 no 100.0 100.0 0.403 0.403 0.000 16 8 no 0.010 0 0
1 17 ASN QD 95 no 100.0 100.0 0.371 0.371 0.000 10 5 no 0.000 0 0
1 19 SER QB 34 no 100.0 100.0 0.469 0.469 0.000 17 3 no 0.000 0 0
1 20 ILE QG 57 no 95.0 100.0 0.017 0.017 0.000 14 2 no 0.000 0 0
1 21 GLN QE 154 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 21 GLN QG 93 no 95.0 99.9 0.051 0.051 0.000 10 2 no 0.032 0 0
1 22 LYS QB 36 no 100.0 0.0 0.000 0.000 0.000 17 5 no 0.000 0 0
1 22 LYS QD 130 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 22 LYS QG 75 no 80.0 99.6 0.018 0.018 0.000 11 2 no 0.021 0 0
1 23 VAL QG 5 no 100.0 100.0 0.863 0.863 0.000 47 19 no 0.000 0 0
1 24 TRP QB 74 no 100.0 100.0 0.187 0.187 0.000 11 2 no 0.018 0 0
1 25 SER QB 119 no 5.0 99.2 0.022 0.023 0.000 7 1 no 0.036 0 0
1 26 VAL QG 4 no 100.0 100.0 1.597 1.597 0.000 49 18 no 0.000 0 0
1 27 VAL QG 2 no 100.0 100.0 1.382 1.382 0.000 57 15 no 0.000 0 0
1 28 SER QB 37 no 100.0 100.0 0.920 0.920 0.000 17 6 no 0.056 0 0
1 31 GLU QB 118 no 100.0 87.8 0.001 0.001 0.000 7 0 no 0.091 0 0
1 31 GLU QG 129 no 100.0 96.4 0.043 0.044 0.002 6 0 no 0.107 0 0
1 32 GLY QA 138 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 33 ILE QG 63 no 100.0 100.0 0.543 0.543 0.000 13 0 no 0.001 0 0
1 35 SER QB 135 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 36 TRP QB 68 no 10.0 100.0 0.000 0.000 0.000 12 2 no 0.000 0 0
1 37 PHE QB 90 no 80.0 100.0 0.046 0.046 0.000 10 0 no 0.000 0 0
1 38 MET QB 102 no 50.0 97.9 0.164 0.168 0.004 9 4 no 0.192 0 0
1 38 MET QG 153 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 39 PRO QB 151 no 70.0 99.9 0.566 0.567 0.001 4 1 no 0.092 0 0
1 39 PRO QD 65 no 100.0 100.0 0.001 0.001 0.000 13 8 no 0.085 0 0
1 39 PRO QG 172 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 40 ASN QB 94 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 40 ASN QD 21 no 100.0 100.0 0.655 0.655 0.000 24 2 no 0.019 0 0
1 41 ASP QB 161 no 95.0 99.4 0.082 0.083 0.000 3 0 no 0.054 0 0
1 42 PHE QB 50 no 100.0 100.0 0.000 0.000 0.000 15 1 no 0.009 0 0
1 43 VAL QG 22 no 100.0 100.0 0.406 0.406 0.000 22 7 no 0.000 0 0
1 44 LEU QB 89 no 100.0 100.0 0.205 0.205 0.000 10 0 no 0.000 0 0
1 44 LEU QD 14 no 100.0 100.0 0.912 0.912 0.000 32 6 no 0.000 0 0
1 45 GLU QB 45 no 100.0 100.0 0.549 0.549 0.000 16 7 no 0.021 0 0
1 46 VAL QG 19 no 100.0 100.0 0.567 0.567 0.000 27 4 no 0.000 0 0
1 47 GLY QA 112 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 48 HIS QB 48 no 100.0 0.0 0.000 0.000 0.000 16 9 no 0.000 0 0
1 49 GLU QB 88 no 90.0 99.8 0.909 0.911 0.002 10 0 no 0.120 0 0
1 49 GLU QG 26 no 100.0 100.0 0.201 0.201 0.000 20 6 no 0.006 0 0
1 50 PHE QB 160 no 20.0 100.0 0.004 0.004 0.000 3 0 no 0.000 0 0
1 51 HIS QB 166 no 80.0 99.5 0.071 0.072 0.000 2 0 no 0.081 0 0
1 52 VAL QG 31 no 100.0 0.0 0.000 0.000 0.000 18 6 no 0.000 0 0
1 53 GLN QB 115 no 100.0 0.0 0.000 0.001 0.001 8 4 no 0.085 0 0
1 53 GLN QE 156 no 70.0 100.0 0.811 0.811 0.000 4 3 no 0.027 0 0
1 54 SER QB 71 no 10.0 97.1 0.002 0.002 0.000 12 4 no 0.034 0 0
1 55 PRO QB 171 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 55 PRO QD 101 no 15.0 100.0 0.001 0.001 0.000 9 4 no 0.000 0 0
1 56 PHE QB 149 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 58 PRO QB 159 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 58 PRO QG 158 no 90.0 100.0 0.044 0.044 0.000 3 0 no 0.008 0 0
1 60 PRO QB 148 no 100.0 100.0 0.842 0.842 0.000 4 0 no 0.005 0 0
1 60 PRO QG 170 no 100.0 100.0 0.000 0.000 0.000 1 0 no 0.034 0 0
1 61 CYS QB 128 no 60.0 100.0 0.020 0.020 0.000 6 0 no 0.000 0 0
1 62 LYS QB 44 no 100.0 100.0 1.423 1.423 0.000 16 4 no 0.000 0 0
1 62 LYS QG 51 no 100.0 100.0 1.186 1.186 0.000 15 4 no 0.004 0 0
1 63 VAL QG 10 no 100.0 100.0 0.386 0.386 0.000 37 4 no 0.000 0 0
1 64 LEU QB 121 no 100.0 100.0 0.207 0.207 0.000 7 2 no 0.000 0 0
1 64 LEU QD 18 no 100.0 100.0 0.185 0.185 0.000 28 9 no 0.000 0 0
1 65 GLU QB 80 no 100.0 100.0 1.423 1.423 0.000 11 5 no 0.004 0 0
1 65 GLU QG 107 no 90.0 100.0 0.034 0.034 0.000 8 0 no 0.014 0 0
1 66 ILE QG 76 no 100.0 100.0 0.385 0.385 0.000 11 3 no 0.015 0 0
1 67 ASP QB 92 no 100.0 99.9 0.145 0.146 0.000 10 2 no 0.020 0 0
1 68 GLU QG 23 no 100.0 100.0 0.731 0.731 0.000 21 9 no 0.011 0 0
1 69 PRO QB 157 no 70.0 99.3 0.003 0.003 0.000 4 4 no 0.011 0 0
1 69 PRO QD 113 no 85.0 100.0 0.003 0.003 0.000 8 3 no 0.000 0 0
1 69 PRO QG 162 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 70 ASN QB 127 no 100.0 100.0 0.072 0.072 0.000 6 0 no 0.000 0 0
1 70 ASN QD 98 no 100.0 100.0 0.423 0.423 0.000 9 0 no 0.010 0 0
1 71 HIS QB 142 no 100.0 100.0 0.098 0.098 0.000 5 2 no 0.012 0 0
1 72 LEU QD 9 no 100.0 0.0 0.000 0.000 0.000 38 4 no 0.000 0 0
1 73 SER QB 24 no 100.0 99.9 0.702 0.703 0.000 21 13 no 0.082 0 0
1 74 PHE QB 91 no 100.0 100.0 0.122 0.122 0.000 10 1 no 0.000 0 0
1 75 SER QB 46 no 80.0 100.0 0.012 0.012 0.000 16 8 no 0.006 0 0
1 76 TRP QB 141 no 100.0 0.0 0.000 0.000 0.000 5 2 no 0.000 0 0
1 77 ASP QB 87 no 100.0 100.0 0.279 0.279 0.000 10 0 no 0.026 0 0
1 79 ASP QB 106 no 75.0 94.3 0.005 0.006 0.000 8 0 no 0.081 0 0
1 81 TRP QB 126 no 70.0 100.0 0.014 0.014 0.000 6 0 no 0.000 0 0
1 82 VAL QG 16 no 100.0 100.0 0.214 0.214 0.000 32 9 no 0.000 0 0
1 83 VAL QG 6 no 100.0 100.0 0.958 0.958 0.000 45 4 no 0.000 0 0
1 85 PHE QB 67 no 100.0 100.0 2.043 2.043 0.000 12 2 no 0.000 0 0
1 86 ASP QB 54 no 5.0 61.7 0.001 0.001 0.001 14 0 no 0.055 0 0
1 87 LEU QB 56 no 100.0 100.0 0.306 0.306 0.000 14 2 no 0.005 0 0
1 87 LEU QD 13 no 100.0 0.0 0.000 0.000 0.000 32 6 no 0.000 0 0
1 88 LYS QB 70 no 100.0 100.0 0.414 0.414 0.000 12 4 no 0.017 0 0
1 88 LYS QG 111 no 10.0 99.7 0.000 0.000 0.000 8 1 no 0.004 0 0
1 89 ASP QB 66 no 90.0 100.0 0.023 0.023 0.000 12 0 no 0.000 0 0
1 90 LEU QB 125 no 100.0 99.8 0.030 0.030 0.000 6 0 no 0.022 0 0
1 90 LEU QD 11 no 100.0 100.0 1.797 1.797 0.000 35 14 no 0.000 0 0
1 91 GLY QA 147 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 92 ASP QB 33 no 100.0 98.0 0.238 0.242 0.005 18 8 no 0.088 0 0
1 93 ASN QD 146 no 100.0 100.0 0.935 0.935 0.000 4 0 no 0.001 0 0
1 94 LYS QB 25 no 100.0 100.0 0.275 0.275 0.000 20 6 no 0.030 0 0
1 94 LYS QD 32 no 100.0 0.0 0.000 0.000 0.000 18 8 no 0.008 0 0
1 94 LYS QG 28 no 100.0 100.0 3.816 3.816 0.000 20 9 no 0.002 0 0
1 96 GLU QB 72 no 100.0 100.0 0.100 0.100 0.000 12 6 no 0.000 0 0
1 97 PHE QB 42 no 100.0 100.0 0.000 0.000 0.000 16 2 no 0.055 0 0
1 99 LEU QD 8 no 100.0 0.0 0.000 0.000 0.000 42 10 no 0.000 0 0
1 101 HIS QB 43 no 15.0 100.0 0.000 0.000 0.000 16 4 no 0.000 0 0
1 102 GLY QA 105 no 65.0 100.0 0.060 0.060 0.000 8 0 no 0.000 0 0
1 104 TRP QB 81 no 100.0 99.8 0.115 0.115 0.000 11 6 no 0.060 0 0
1 105 LYS QB 124 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 105 LYS QG 123 no 20.0 100.0 0.002 0.002 0.000 6 0 no 0.000 0 0
1 106 HIS QB 78 no 20.0 46.9 0.000 0.001 0.000 11 4 no 0.067 0 0
1 107 PRO QB 82 no 100.0 99.2 0.156 0.157 0.001 11 8 no 0.088 0 0
1 107 PRO QD 52 no 100.0 100.0 1.078 1.078 0.000 15 7 no 0.022 0 0
1 107 PRO QG 155 no 30.0 100.0 0.010 0.010 0.000 4 3 no 0.005 0 0
1 108 ASP QB 145 no 45.0 98.9 0.030 0.031 0.000 4 0 no 0.078 0 0
1 109 GLU QG 60 no 95.0 100.0 0.241 0.241 0.000 14 4 no 0.014 0 0
1 110 ILE QG 104 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 111 LEU QB 77 no 100.0 0.0 0.000 0.000 0.000 11 4 no 0.000 0 0
1 111 LEU QD 59 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.000 0 0
1 112 PRO QB 165 no 75.0 99.9 0.043 0.043 0.000 2 0 no 0.029 0 0
1 112 PRO QD 97 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.000 0 0
1 112 PRO QG 139 no 25.0 99.3 0.040 0.041 0.000 5 0 no 0.068 0 0
1 113 LYS QG 144 no 5.0 100.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 115 ASN QB 152 no 90.0 100.0 0.057 0.057 0.000 4 2 no 0.000 0 0
1 115 ASN QD 163 no 100.0 100.0 0.287 0.287 0.000 3 2 no 0.000 0 0
1 117 LYS QB 29 no 100.0 100.0 0.243 0.243 0.000 19 5 no 0.000 0 0
1 117 LYS QD 114 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.028 0 0
1 117 LYS QG 132 no 100.0 100.0 0.251 0.251 0.000 6 1 no 0.000 0 0
1 119 SER QB 83 no 100.0 100.0 0.721 0.721 0.000 11 9 no 0.005 0 0
1 120 ILE QG 117 no 100.0 100.0 0.301 0.301 0.000 7 0 no 0.009 0 0
1 121 ILE QG 164 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.059 0 0
1 122 ARG QB 134 no 100.0 100.0 0.000 0.000 0.000 6 2 no 0.020 0 0
1 122 ARG QD 137 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 122 ARG QG 150 no 35.0 100.0 0.022 0.022 0.000 4 1 no 0.000 0 0
1 123 ASP QB 86 no 85.0 99.8 0.171 0.171 0.000 10 0 no 0.052 0 0
1 124 ARG QB 110 no 100.0 100.0 0.749 0.749 0.000 8 1 no 0.045 0 0
1 124 ARG QD 85 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 124 ARG QG 100 no 100.0 100.0 0.490 0.491 0.000 9 1 no 0.045 0 0
1 126 SER QB 49 no 10.0 15.3 0.000 0.001 0.000 15 1 no 0.076 0 0
1 129 TRP QB 73 no 100.0 0.0 0.000 0.000 0.000 11 2 no 0.000 0 0
1 130 VAL QG 20 no 100.0 100.0 0.430 0.430 0.000 27 13 no 0.000 0 0
1 132 ILE QG 116 no 95.0 100.0 0.106 0.106 0.000 7 0 no 0.000 0 0
1 133 VAL QG 3 no 100.0 100.0 0.904 0.904 0.000 50 22 no 0.000 0 0
1 134 ASN QB 62 no 100.0 99.5 0.243 0.245 0.001 14 6 no 0.075 0 0
1 134 ASN QD 27 no 100.0 100.0 4.695 4.695 0.000 20 8 no 0.000 0 0
1 135 GLU QB 61 no 100.0 100.0 1.179 1.179 0.000 14 6 no 0.000 0 0
1 135 GLU QG 39 no 100.0 100.0 0.060 0.060 0.000 17 7 no 0.000 0 0
1 136 LYS QB 84 no 100.0 100.0 2.348 2.349 0.000 10 0 no 0.028 0 0
1 136 LYS QG 58 no 95.0 100.0 0.226 0.226 0.000 14 4 no 0.019 0 0
1 137 LEU QB 69 no 100.0 100.0 0.583 0.583 0.000 12 3 no 0.000 0 0
1 137 LEU QD 17 no 100.0 0.0 0.000 0.000 0.000 30 18 no 0.000 0 0
1 138 LYS QB 35 no 80.0 100.0 0.033 0.033 0.000 17 4 no 0.011 0 0
1 138 LYS QE 96 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.000 0 0
1 138 LYS QG 55 no 20.0 99.8 0.001 0.001 0.000 14 2 no 0.005 0 0
1 139 LYS QB 99 no 100.0 100.0 0.000 0.000 0.000 9 1 no 0.031 0 0
1 139 LYS QG 103 no 80.0 100.0 0.166 0.166 0.000 8 0 no 0.011 0 0
1 140 VAL QG 15 no 100.0 100.0 1.370 1.370 0.000 32 9 no 0.000 0 0
1 141 VAL QG 1 no 90.0 100.0 0.023 0.023 0.000 61 25 no 0.000 0 0
1 142 GLU QB 79 no 100.0 100.0 4.339 4.339 0.000 11 5 no 0.010 0 0
1 143 GLY QA 143 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
stop_
save_
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