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 |
|
|
404311 |
1wyo   |
11086 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1wyo
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 165
_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 0.047
_Stereo_assign_list.Total_e_high_states 543.412
_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 8 MET QB 135 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.020 0 0
1 8 MET QG 108 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.049 0 0
1 10 VAL QG 34 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.004 0 0
1 11 ASN QB 59 no 100.0 99.5 1.553 1.560 0.007 10 0 no 0.147 0 0
1 11 ASN QD 58 no 100.0 100.0 1.160 1.160 0.000 10 0 no 0.020 0 0
1 12 VAL QG 15 no 100.0 0.0 0.000 0.000 0.000 30 8 no 0.024 0 0
1 13 TYR QB 160 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.062 0 0
1 17 VAL QG 79 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.074 0 0
1 20 GLU QB 134 no 0.0 0.0 0.000 0.001 0.001 4 0 no 0.110 0 0
1 21 ASN QB 133 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 22 LEU QB 26 no 100.0 100.0 1.038 1.038 0.000 18 7 no 0.000 0 0
1 22 LEU QD 16 no 100.0 100.0 12.155 12.155 0.000 29 11 no 0.037 0 0
1 23 SER QB 107 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.037 0 0
1 24 ARG QB 48 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.012 0 0
1 24 ARG QD 64 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.005 0 0
1 24 ARG QG 132 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.005 0 0
1 26 ASP QB 38 no 100.0 0.0 0.000 0.000 0.000 14 8 no 0.042 0 0
1 28 LEU QB 70 no 100.0 100.0 0.492 0.492 0.000 9 3 no 0.045 0 0
1 28 LEU QD 7 no 100.0 100.0 14.149 14.149 0.000 45 10 no 0.031 0 0
1 30 TRP QB 33 no 100.0 100.0 1.901 1.901 0.000 15 4 no 0.023 0 0
1 31 VAL QG 14 no 100.0 100.0 34.328 34.328 0.000 37 9 no 0.029 0 0
1 32 ASN QB 92 no 100.0 100.0 3.128 3.128 0.000 7 0 no 0.014 0 0
1 32 ASN QD 30 no 100.0 100.0 1.762 1.762 0.000 16 4 no 0.018 0 0
1 33 ASP QB 131 no 0.0 0.0 0.000 0.001 0.001 4 0 no 0.106 0 0
1 34 SER QB 25 no 100.0 100.0 0.776 0.776 0.000 18 5 no 0.009 0 0
1 35 LEU QB 66 no 100.0 100.0 3.378 3.378 0.000 10 6 no 0.029 0 0
1 35 LEU QD 2 no 100.0 100.0 29.282 29.282 0.000 51 22 no 0.026 0 0
1 36 HIS QB 89 no 0.0 0.0 0.000 0.000 0.000 8 4 no 0.037 0 0
1 37 LEU QB 114 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 37 LEU QD 17 no 100.0 100.0 6.353 6.353 0.000 24 7 no 0.032 0 0
1 38 ASN QB 88 no 100.0 0.0 0.000 0.001 0.001 8 4 no 0.067 0 0
1 38 ASN QD 138 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.026 0 0
1 41 LYS QB 44 no 100.0 100.0 2.202 2.202 0.000 13 3 no 0.037 0 0
1 42 ILE QG 42 no 100.0 100.0 1.407 1.407 0.000 13 2 no 0.000 0 0
1 43 GLU QB 159 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 43 GLU QG 158 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.099 0 0
1 44 GLN QB 78 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.009 0 0
1 44 GLN QE 157 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 44 GLN QG 113 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.007 0 0
1 45 LEU QB 164 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 45 LEU QD 13 no 100.0 100.0 25.827 25.827 0.000 38 7 no 0.018 0 0
1 46 CYS QB 53 no 100.0 100.0 0.524 0.524 0.000 11 2 no 0.050 0 0
1 47 SER QB 106 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.005 0 0
1 51 TYR QB 87 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.004 0 0
1 52 CYS QB 32 no 100.0 100.0 1.507 1.507 0.000 16 9 no 0.001 0 0
1 53 GLN QB 29 no 100.0 100.0 0.941 0.941 0.000 16 4 no 0.012 0 0
1 53 GLN QE 156 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.004 0 0
1 54 PHE QB 69 no 100.0 100.0 1.788 1.788 0.000 9 2 no 0.000 0 0
1 55 MET QB 31 no 100.0 100.0 3.761 3.761 0.000 16 6 no 0.010 0 0
1 55 MET QG 21 no 100.0 100.0 1.898 1.898 0.000 19 5 no 0.021 0 0
1 56 ASP QB 50 no 100.0 100.0 1.327 1.327 0.000 12 5 no 0.005 0 0
1 57 MET QB 40 no 100.0 100.0 1.585 1.585 0.000 13 1 no 0.069 0 0
1 57 MET QG 130 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.015 0 0
1 58 LEU QB 68 no 100.0 100.0 1.647 1.647 0.000 9 2 no 0.055 0 0
1 58 LEU QD 6 no 100.0 100.0 35.158 35.158 0.000 45 7 no 0.041 0 0
1 59 PHE QB 54 no 100.0 100.0 1.705 1.706 0.001 11 3 no 0.047 0 0
1 60 PRO QB 155 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 60 PRO QD 129 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 60 PRO QG 109 no 100.0 99.9 1.738 1.739 0.001 6 1 no 0.067 0 0
1 61 GLY QA 165 no 100.0 100.0 0.758 0.758 0.000 1 0 no 0.008 0 0
1 62 CYS QB 80 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 63 VAL QG 10 no 100.0 100.0 44.621 44.621 0.000 43 13 no 0.032 0 0
1 64 HIS QB 20 no 100.0 100.0 1.615 1.615 0.000 20 11 no 0.055 0 0
1 65 LEU QB 49 no 100.0 100.0 0.481 0.481 0.000 12 5 no 0.005 0 0
1 65 LEU QD 12 no 100.0 100.0 20.932 20.933 0.000 39 14 no 0.057 0 0
1 67 LYS QB 35 no 100.0 100.0 3.150 3.150 0.000 14 6 no 0.017 0 0
1 67 LYS QG 55 no 100.0 100.0 1.419 1.420 0.000 11 5 no 0.038 0 0
1 68 VAL QG 9 no 100.0 100.0 17.793 17.794 0.000 43 9 no 0.065 0 0
1 69 LYS QB 128 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 69 LYS QD 154 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 69 LYS QE 153 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.010 0 0
1 69 LYS QG 127 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 70 PHE QB 63 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.020 0 0
1 71 GLN QB 152 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 71 GLN QE 117 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.020 0 0
1 73 LYS QB 105 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 74 LEU QB 45 no 100.0 100.0 1.198 1.198 0.000 13 5 no 0.000 0 0
1 74 LEU QD 19 no 100.0 100.0 10.175 10.175 0.000 21 4 no 0.061 0 0
1 75 GLU QB 67 no 100.0 100.0 1.681 1.681 0.000 9 0 no 0.002 0 0
1 76 HIS QB 77 no 100.0 100.0 1.156 1.156 0.000 8 0 no 0.012 0 0
1 77 GLU QB 24 no 100.0 100.0 5.814 5.814 0.000 18 3 no 0.003 0 0
1 77 GLU QG 126 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.002 0 0
1 78 TYR QB 86 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 79 ILE QG 85 no 100.0 100.0 1.638 1.638 0.000 8 4 no 0.004 0 0
1 80 HIS QB 104 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 81 ASN QB 47 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0
1 81 ASN QD 103 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 83 LYS QB 57 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.005 0 0
1 83 LYS QG 23 no 100.0 100.0 1.485 1.486 0.001 18 3 no 0.121 0 0
1 84 VAL QG 11 no 100.0 100.0 32.233 32.233 0.000 40 12 no 0.029 0 0
1 85 LEU QB 65 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.000 0 0
1 85 LEU QD 1 no 100.0 100.0 25.231 25.231 0.000 51 13 no 0.020 0 0
1 86 GLN QB 39 no 100.0 100.0 2.747 2.748 0.001 13 0 no 0.092 0 0
1 86 GLN QE 76 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.031 0 0
1 86 GLN QG 56 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.031 0 0
1 89 PHE QB 28 no 100.0 100.0 1.631 1.631 0.000 16 4 no 0.036 0 0
1 90 LYS QG 75 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 91 LYS QG 102 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.019 0 0
1 94 VAL QG 4 no 100.0 100.0 32.245 32.246 0.001 46 6 no 0.062 0 0
1 96 LYS QB 112 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 96 LYS QD 101 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 96 LYS QE 84 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 96 LYS QG 83 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.047 0 0
1 97 ILE QG 100 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 98 ILE QG 22 no 100.0 100.0 1.128 1.128 0.000 18 1 no 0.000 0 0
1 99 PRO QB 161 no 100.0 100.0 1.358 1.358 0.000 2 1 no 0.002 0 0
1 99 PRO QD 61 no 100.0 100.0 1.588 1.588 0.000 10 3 no 0.002 0 0
1 99 PRO QG 62 no 100.0 100.0 2.335 2.335 0.000 10 4 no 0.033 0 0
1 100 VAL QG 8 no 100.0 100.0 36.697 36.698 0.001 44 10 no 0.087 0 0
1 102 LYS QD 151 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 102 LYS QG 46 no 100.0 0.0 0.000 0.003 0.003 12 0 no 0.128 0 0
1 103 LEU QB 137 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 103 LEU QD 3 no 100.0 100.0 40.541 40.542 0.000 47 14 no 0.044 0 0
1 104 VAL QG 5 no 100.0 100.0 36.352 36.352 0.000 46 9 no 0.011 0 0
1 106 GLY QA 163 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 107 LYS QG 150 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 108 PHE QB 139 no 100.0 100.0 0.779 0.779 0.000 3 1 no 0.010 0 0
1 109 GLN QB 94 no 100.0 99.9 1.074 1.075 0.001 7 1 no 0.049 0 0
1 109 GLN QE 149 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 109 GLN QG 99 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.025 0 0
1 111 ASN QB 98 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 111 ASN QD 41 no 100.0 100.0 3.769 3.769 0.000 13 2 no 0.006 0 0
1 112 PHE QB 91 no 100.0 100.0 2.254 2.254 0.000 7 0 no 0.029 0 0
1 113 GLU QB 90 no 100.0 100.0 1.879 1.879 0.000 7 0 no 0.011 0 0
1 113 GLU QG 74 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.003 0 0
1 115 ILE QG 136 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 116 GLN QE 125 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 118 PHE QB 73 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 119 LYS QB 72 no 100.0 100.0 1.111 1.111 0.000 8 0 no 0.010 0 0
1 119 LYS QD 97 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.003 0 0
1 119 LYS QE 162 no 0.0 0.0 0.000 0.000 0.000 2 2 no 0.010 0 0
1 120 LYS QB 116 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.014 0 0
1 120 LYS QD 124 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.016 0 0
1 120 LYS QG 82 no 100.0 0.0 0.000 0.002 0.002 8 4 no 0.129 0 0
1 121 PHE QB 71 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.012 0 0
1 122 PHE QB 93 no 100.0 100.0 0.962 0.962 0.000 7 1 no 0.000 0 0
1 125 ASN QB 60 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.004 0 0
1 125 ASN QD 81 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 126 TYR QB 111 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 128 GLY QA 148 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 129 LYS QB 123 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.022 0 0
1 130 ASP QB 118 no 100.0 99.8 1.084 1.086 0.002 5 0 no 0.214 0 0
1 131 TYR QB 122 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.007 0 0
1 132 ASN QB 37 no 100.0 0.0 0.000 0.001 0.001 14 8 no 0.047 0 0
1 132 ASN QD 27 no 100.0 99.9 1.724 1.726 0.001 17 7 no 0.091 0 0
1 133 PRO QB 52 no 100.0 100.0 0.563 0.563 0.000 11 2 no 0.010 0 0
1 133 PRO QD 43 no 100.0 100.0 1.326 1.326 0.000 13 3 no 0.000 0 0
1 133 PRO QG 51 no 100.0 100.0 1.218 1.218 0.000 11 1 no 0.038 0 0
1 134 LEU QB 115 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 134 LEU QD 36 no 0.0 0.0 0.000 0.000 0.000 14 8 no 0.082 0 0
1 135 LEU QD 18 no 100.0 99.8 1.855 1.858 0.004 23 8 no 0.175 0 0
1 137 ARG QB 121 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 137 ARG QG 147 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.149 0 0
1 138 GLN QE 120 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 140 GLN QB 110 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.016 0 0
1 140 GLN QE 95 no 100.0 99.8 1.293 1.295 0.002 7 2 no 0.164 0 0
1 141 ASP QB 146 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 142 VAL QG 96 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.083 0 0
1 144 PRO QD 119 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 146 PRO QB 145 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.236 0 0
1 147 ASN QB 144 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 148 PRO QD 143 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 152 ILE QG 142 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 153 PHE QB 141 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.007 0 0
1 155 GLY QA 140 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.035 0 0
stop_
save_
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