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 |
|
|
484254 |
2gzo   |
7180 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2gzo
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 155
_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 0.527
_Stereo_assign_list.Total_e_high_states 24.138
_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 LEU QB 154 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.069 0 0
1 4 LEU QD 55 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 5 GLN QB 33 no 100.0 0.0 0.000 0.001 0.001 8 4 no 0.098 0 0
1 5 GLN QE 56 no 100.0 0.0 0.000 0.000 0.000 6 6 no 0.038 0 0
1 5 GLN QG 88 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 7 HIS QB 153 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 8 PHE QB 37 no 100.0 99.4 0.742 0.747 0.005 7 0 no 0.121 0 0
1 9 LEU QB 54 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.056 0 0
1 9 LEU QD 3 no 25.0 100.0 0.036 0.036 0.000 25 6 no 0.000 0 0
1 10 ILE QG 152 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.026 0 0
1 12 MET QB 87 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 12 MET QG 151 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 14 SER QB 91 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 15 LEU QB 86 no 0.0 0.0 0.000 0.001 0.001 4 0 no 0.084 0 0
1 15 LEU QD 13 no 100.0 0.0 0.000 0.000 0.000 14 8 no 0.000 0 0
1 16 ASP QB 150 no 100.0 0.0 0.000 0.011 0.011 2 0 no 0.247 0 0
1 17 ASP QB 149 no 0.0 0.0 0.000 0.003 0.003 2 0 no 0.188 0 0
1 19 PHE QB 148 no 0.0 0.0 0.000 0.007 0.007 2 0 no 0.188 0 0
1 20 PHE QB 85 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.093 0 0
1 21 GLU QB 147 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.052 0 0
1 21 GLU QG 146 no 100.0 0.0 0.000 0.009 0.009 2 0 no 0.289 0 0
1 22 ARG QB 145 no 100.0 0.0 0.000 0.004 0.004 2 0 no 0.170 0 0
1 24 VAL QG 32 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 25 ILE QG 84 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 26 TYR QB 36 no 50.0 96.3 0.002 0.002 0.000 7 0 no 0.033 0 0
1 27 LEU QB 144 no 0.0 0.0 0.000 0.001 0.001 2 0 no 0.074 0 0
1 27 LEU QD 10 no 100.0 0.0 0.000 0.000 0.000 14 2 no 0.000 0 0
1 28 CYS QB 83 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 29 GLU QB 82 no 0.0 0.0 0.000 0.005 0.005 4 0 no 0.158 0 0
1 29 GLU QG 81 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.119 0 0
1 30 HIS QB 80 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 33 LYS QB 79 no 5.0 0.0 0.000 0.030 0.030 4 0 no 0.272 0 0
1 33 LYS QD 143 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.051 0 0
1 33 LYS QG 50 no 100.0 0.0 0.000 0.008 0.008 6 0 no 0.339 0 0
1 36 MET QB 142 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 36 MET QG 141 no 100.0 0.0 0.000 0.005 0.005 2 0 no 0.143 0 0
1 37 GLY QA 140 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 38 LEU QB 78 no 100.0 0.0 0.000 0.013 0.013 4 0 no 0.225 0 0
1 38 LEU QD 12 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.000 0 0
1 39 VAL QG 8 no 100.0 100.0 5.806 5.807 0.001 14 0 no 0.121 0 0
1 40 ILE QG 31 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.021 0 0
1 42 LYS QB 90 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 42 LYS QD 139 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.141 0 0
1 42 LYS QE 53 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 42 LYS QG 138 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 44 LEU QB 137 no 100.0 0.0 0.000 0.010 0.010 2 0 no 0.184 0 0
1 44 LEU QD 21 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 45 GLY QA 136 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.042 0 0
1 46 ILE QG 77 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.020 0 0
1 47 GLU QB 76 no 100.0 99.9 0.439 0.439 0.000 4 0 no 0.051 0 0
1 47 GLU QG 19 no 100.0 0.0 0.000 0.005 0.005 10 0 no 0.143 0 0
1 48 VAL QG 38 no 80.0 100.0 0.002 0.002 0.000 7 2 no 0.168 0 0
1 49 ASN QB 75 no 100.0 100.0 0.011 0.011 0.000 4 0 no 0.000 0 0
1 49 ASN QD 155 no 100.0 0.0 0.000 0.002 0.002 2 2 no 0.168 0 0
1 50 SER QB 135 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 51 LEU QB 92 no 100.0 100.0 0.157 0.157 0.000 3 0 no 0.014 0 0
1 51 LEU QD 29 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 52 LEU QB 74 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.045 0 0
1 52 LEU QD 28 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 53 GLU QB 134 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 53 GLU QG 49 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.060 0 0
1 54 GLN QB 133 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 54 GLN QG 73 no 0.0 0.0 0.000 0.009 0.009 4 0 no 0.255 0 0
1 65 ASP QB 132 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.029 0 0
1 66 LEU QB 131 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 66 LEU QD 23 no 85.0 99.9 1.611 1.612 0.001 9 0 no 0.068 0 0
1 70 SER QB 72 no 0.0 0.0 0.000 0.054 0.054 4 0 no 0.441 0 0
1 71 GLN QB 130 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.052 0 0
1 71 GLN QG 129 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 72 VAL QG 18 no 100.0 100.0 3.737 3.737 0.000 10 0 no 0.032 0 0
1 73 LEU QB 71 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.050 0 0
1 73 LEU QD 14 no 100.0 100.0 3.438 3.438 0.001 13 0 no 0.065 0 0
1 74 MET QB 128 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.041 0 0
1 74 MET QG 52 no 100.0 0.0 0.000 0.002 0.002 6 4 no 0.129 0 0
1 75 GLY QA 127 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.011 0 0
1 78 VAL QG 11 no 0.0 0.0 0.000 0.000 0.000 14 4 no 0.028 0 0
1 84 PHE QB 51 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 85 VAL QG 6 no 100.0 100.0 0.186 0.186 0.000 18 4 no 0.000 0 0
1 86 LEU QB 126 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 86 LEU QD 20 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 89 SER QB 48 no 75.0 90.7 0.183 0.202 0.019 6 0 no 0.313 0 0
1 90 GLN QB 125 no 100.0 0.0 0.000 0.007 0.007 2 0 no 0.158 0 0
1 90 GLN QG 124 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 92 TYR QB 123 no 0.0 0.0 0.000 0.005 0.005 2 0 no 0.148 0 0
1 93 TRP QB 70 no 100.0 0.0 0.000 0.006 0.006 4 0 no 0.297 0 0
1 95 ASN QB 69 no 100.0 0.0 0.000 0.005 0.005 4 0 no 0.145 0 0
1 96 SER QB 68 no 95.0 66.1 0.013 0.020 0.007 4 0 no 0.189 0 0
1 98 GLU QB 122 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.154 0 0
1 98 GLU QG 121 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.104 0 0
1 99 LEU QB 120 no 100.0 0.0 0.000 0.018 0.018 2 0 no 0.239 0 0
1 99 LEU QD 24 no 75.0 99.8 0.853 0.855 0.002 9 2 no 0.177 0 0
1 103 LEU QB 67 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.098 0 0
1 103 LEU QD 17 no 80.0 98.1 0.057 0.058 0.001 11 0 no 0.070 0 0
1 104 MET QB 35 no 100.0 98.4 0.988 1.003 0.016 7 0 no 0.240 0 0
1 104 MET QG 66 no 100.0 0.0 0.000 0.007 0.007 4 0 no 0.202 0 0
1 105 LEU QB 119 no 100.0 0.0 0.000 0.015 0.015 2 0 no 0.222 0 0
1 105 LEU QD 7 no 100.0 0.0 0.000 0.000 0.000 16 8 no 0.000 0 0
1 108 SER QB 118 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.133 0 0
1 110 ASP QB 117 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.093 0 0
1 111 VAL QG 2 no 100.0 100.0 3.196 3.196 0.000 25 6 no 0.051 0 0
1 112 LEU QB 65 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 112 LEU QD 27 no 40.0 100.0 0.336 0.336 0.000 8 0 no 0.000 0 0
1 115 ILE QG 116 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 117 SER QB 115 no 100.0 0.0 0.000 0.009 0.009 2 0 no 0.239 0 0
1 120 SER QB 114 no 100.0 0.0 0.000 0.017 0.017 2 0 no 0.334 0 0
1 122 ASP QB 47 no 0.0 0.0 0.000 0.017 0.017 6 0 no 0.327 0 0
1 123 LYS QB 46 no 90.0 98.6 0.303 0.307 0.004 6 0 no 0.165 0 0
1 123 LYS QD 45 no 100.0 0.0 0.000 0.004 0.004 6 0 no 0.115 0 0
1 123 LYS QG 44 no 100.0 0.0 0.000 0.007 0.007 6 0 no 0.273 0 0
1 124 PHE QB 113 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 125 LEU QB 112 no 100.0 0.0 0.000 0.009 0.009 2 0 no 0.215 0 0
1 125 LEU QD 43 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.051 0 0
1 126 VAL QG 16 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.000 0 0
1 128 LEU QB 111 no 0.0 0.0 0.000 0.001 0.001 2 0 no 0.061 0 0
1 128 LEU QD 42 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 129 GLY QA 110 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 130 TYR QB 22 no 100.0 0.0 0.000 0.004 0.004 10 8 no 0.173 0 0
1 133 TRP QB 109 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 134 SER QB 108 no 100.0 0.0 0.000 0.040 0.040 2 0 no 0.300 0 0
1 135 LYS QB 107 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 136 ASN QB 106 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 137 GLN QB 105 no 100.0 0.0 0.000 0.005 0.005 2 0 no 0.305 0 0
1 140 GLN QB 58 no 100.0 96.7 0.150 0.155 0.005 5 0 no 0.144 0 0
1 140 GLN QE 104 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.012 0 0
1 140 GLN QG 64 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.143 0 0
1 141 GLU QB 63 no 100.0 0.0 0.000 0.006 0.006 4 0 no 0.338 0 0
1 141 GLU QG 103 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 142 LEU QB 102 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.030 0 0
1 142 LEU QD 4 no 100.0 0.0 0.000 0.001 0.001 20 12 no 0.114 0 0
1 144 ASP QB 57 no 100.0 72.8 0.062 0.085 0.023 5 0 no 0.332 0 0
1 145 ASN QB 101 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.004 0 0
1 146 SER QB 62 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.116 0 0
1 147 TRP QB 30 no 100.0 0.0 0.000 0.005 0.005 8 4 no 0.137 0 0
1 148 LEU QB 26 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.067 0 0
1 148 LEU QD 41 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.059 0 0
1 150 ILE QG 100 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 151 PRO QB 99 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 153 ASP QB 89 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.005 0 0
1 154 HIS QB 98 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 156 LEU QB 25 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.040 0 0
1 156 LEU QD 1 no 65.0 99.5 0.101 0.101 0.000 25 4 no 0.055 0 0
1 157 LEU QB 15 no 95.0 94.1 0.275 0.292 0.017 12 0 no 0.246 0 0
1 157 LEU QD 5 no 0.0 0.0 0.000 0.001 0.001 18 0 no 0.075 0 0
1 158 PHE QB 61 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.036 0 0
1 159 ASP QB 97 no 100.0 0.0 0.000 0.005 0.005 2 0 no 0.188 0 0
1 160 ILE QG 96 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 163 GLU QG 95 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 164 ASP QB 60 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.153 0 0
1 166 TRP QB 59 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 167 GLN QB 34 no 100.0 97.7 0.413 0.422 0.010 7 0 no 0.168 0 0
1 167 GLN QG 94 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 168 GLN QB 9 no 95.0 97.8 0.518 0.530 0.012 14 2 no 0.252 0 0
1 168 GLN QG 40 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.133 0 0
1 170 SER QB 39 no 100.0 0.0 0.000 0.009 0.009 6 0 no 0.303 0 0
1 171 ARG QG 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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