NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
453295 |
2yrn   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2yrn
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 158
_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 0.009
_Stereo_assign_list.Total_e_high_states 486.454
_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 ARG QB 156 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 10 LYS QG 140 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.008 0 0
1 11 PRO QB 155 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.028 0 0
1 11 PRO QD 74 no 100.0 99.9 0.559 0.559 0.001 11 4 no 0.070 0 0
1 12 VAL QG 98 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 13 ILE QG 136 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 14 HIS QB 126 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 15 GLY QA 154 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 16 LEU QB 122 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 16 LEU QD 64 no 100.0 100.0 5.330 5.330 0.000 12 3 no 0.002 0 0
1 18 ASP QB 57 no 100.0 100.0 2.613 2.613 0.000 13 2 no 0.014 0 0
1 19 GLN QE 153 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 19 GLN QG 9 no 100.0 100.0 1.731 1.731 0.000 30 10 no 0.019 0 0
1 20 LYS QB 25 no 100.0 100.0 0.969 0.969 0.000 20 11 no 0.009 0 0
1 20 LYS QD 157 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 20 LYS QE 29 no 100.0 100.0 3.742 3.742 0.000 19 15 no 0.005 0 0
1 20 LYS QG 47 no 100.0 100.0 3.816 3.816 0.000 16 7 no 0.005 0 0
1 21 ARG QB 52 no 100.0 99.8 0.823 0.825 0.002 14 6 no 0.099 0 0
1 21 ARG QD 125 no 100.0 0.0 0.000 0.001 0.001 6 4 no 0.099 0 0
1 21 ARG QG 118 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 22 ILE QG 89 no 100.0 100.0 2.571 2.571 0.000 9 0 no 0.000 0 0
1 23 TYR QB 23 no 100.0 100.0 0.814 0.814 0.000 21 10 no 0.007 0 0
1 25 ASP QB 88 no 100.0 100.0 2.038 2.038 0.000 9 0 no 0.004 0 0
1 26 TRP QB 79 no 100.0 100.0 0.470 0.470 0.000 10 1 no 0.000 0 0
1 28 ASN QB 44 no 100.0 100.0 2.201 2.201 0.000 16 4 no 0.003 0 0
1 28 ASN QD 43 no 100.0 0.0 0.000 0.000 0.000 16 4 no 0.012 0 0
1 29 HIS QB 78 no 100.0 100.0 1.815 1.815 0.000 10 0 no 0.004 0 0
1 30 TYR QB 36 no 100.0 100.0 2.585 2.585 0.000 17 4 no 0.002 0 0
1 31 LEU QB 53 no 100.0 100.0 2.135 2.135 0.000 14 7 no 0.000 0 0
1 31 LEU QD 2 no 100.0 100.0 22.415 22.415 0.000 49 23 no 0.027 0 0
1 33 LYS QE 97 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.002 0 0
1 33 LYS QG 117 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.167 0 0
1 34 SER QB 152 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 35 GLY QA 158 no 100.0 100.0 1.480 1.480 0.000 1 0 no 0.003 0 0
1 36 HIS QB 85 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.000 0 0
1 37 LYS QB 151 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 37 LYS QG 150 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 38 ARG QB 121 no 100.0 100.0 1.217 1.217 0.000 6 2 no 0.006 0 0
1 38 ARG QD 138 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.055 0 0
1 38 ARG QG 99 no 100.0 100.0 2.154 2.154 0.000 8 1 no 0.016 0 0
1 39 LEU QB 68 no 100.0 100.0 3.316 3.316 0.000 12 4 no 0.001 0 0
1 39 LEU QD 17 no 100.0 100.0 26.285 26.285 0.000 23 10 no 0.008 0 0
1 40 ILE QG 72 no 100.0 100.0 0.523 0.523 0.000 11 2 no 0.003 0 0
1 41 ARG QG 116 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.027 0 0
1 42 ASP QB 137 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 43 LEU QB 26 no 100.0 100.0 2.535 2.535 0.000 20 13 no 0.000 0 0
1 43 LEU QD 1 no 100.0 100.0 38.634 38.634 0.000 57 18 no 0.042 0 0
1 44 GLN QB 20 no 100.0 100.0 3.892 3.892 0.000 22 10 no 0.006 0 0
1 44 GLN QE 69 no 100.0 0.0 0.000 0.000 0.000 12 10 no 0.000 0 0
1 44 GLN QG 11 no 100.0 100.0 6.202 6.202 0.000 27 10 no 0.008 0 0
1 45 GLN QB 71 no 100.0 100.0 1.857 1.857 0.000 11 2 no 0.026 0 0
1 45 GLN QG 115 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.048 0 0
1 46 ASP QB 32 no 100.0 0.0 0.000 0.000 0.000 18 4 no 0.035 0 0
1 47 VAL QG 4 no 100.0 100.0 20.482 20.482 0.000 39 11 no 0.014 0 0
1 49 ASP QB 124 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.010 0 0
1 50 GLY QA 14 no 100.0 100.0 4.218 4.218 0.000 24 15 no 0.005 0 0
1 51 VAL QG 19 no 100.0 100.0 21.724 21.724 0.000 22 5 no 0.000 0 0
1 52 LEU QD 7 no 100.0 100.0 27.301 27.301 0.000 37 14 no 0.033 0 0
1 53 LEU QB 28 no 100.0 100.0 1.100 1.100 0.000 19 8 no 0.006 0 0
1 53 LEU QD 10 no 100.0 100.0 32.432 32.432 0.000 28 8 no 0.011 0 0
1 55 GLN QB 40 no 100.0 100.0 2.801 2.801 0.000 17 8 no 0.029 0 0
1 55 GLN QE 86 no 100.0 100.0 0.814 0.814 0.000 10 8 no 0.017 0 0
1 55 GLN QG 67 no 100.0 100.0 0.603 0.603 0.000 12 4 no 0.004 0 0
1 56 ILE QG 103 no 100.0 100.0 0.404 0.404 0.000 8 3 no 0.000 0 0
1 57 ILE QG 60 no 100.0 100.0 2.156 2.156 0.000 12 0 no 0.011 0 0
1 58 GLN QB 56 no 100.0 100.0 1.083 1.083 0.000 13 2 no 0.006 0 0
1 59 VAL QG 6 no 100.0 100.0 25.149 25.149 0.000 37 6 no 0.010 0 0
1 60 VAL QG 3 no 100.0 100.0 18.311 18.311 0.000 45 11 no 0.009 0 0
1 62 ASN QB 135 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 62 ASN QD 149 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 63 GLU QB 41 no 100.0 100.0 1.623 1.623 0.001 16 0 no 0.093 0 0
1 64 LYS QG 96 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.011 0 0
1 65 ILE QG 30 no 100.0 100.0 1.258 1.258 0.000 18 2 no 0.000 0 0
1 66 GLU QB 107 no 100.0 100.0 0.864 0.864 0.000 7 0 no 0.015 0 0
1 66 GLU QG 95 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.005 0 0
1 67 ASP QB 94 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.008 0 0
1 68 ILE QG 106 no 100.0 100.0 3.266 3.266 0.000 7 0 no 0.024 0 0
1 69 ASN QB 114 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 69 ASN QD 42 no 100.0 100.0 0.827 0.827 0.000 16 2 no 0.005 0 0
1 70 GLY QA 148 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.002 0 0
1 71 CYS QB 134 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.024 0 0
1 72 PRO QG 139 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.010 0 0
1 73 LYS QB 147 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 73 LYS QG 113 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 74 ASN QB 133 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 75 ARG QB 132 no 0.0 0.0 0.000 0.000 0.000 4 0 no 0.009 0 0
1 75 ARG QG 146 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.001 0 0
1 76 SER QB 131 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.008 0 0
1 77 GLN QB 102 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 77 GLN QG 93 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.001 0 0
1 78 MET QB 91 no 100.0 100.0 3.508 3.508 0.000 9 2 no 0.000 0 0
1 78 MET QG 59 no 100.0 100.0 1.506 1.506 0.000 12 0 no 0.013 0 0
1 79 ILE QG 120 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.009 0 0
1 80 GLU QB 81 no 100.0 100.0 3.506 3.506 0.000 10 3 no 0.010 0 0
1 80 GLU QG 112 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.012 0 0
1 81 ASN QB 27 no 100.0 100.0 2.395 2.395 0.000 19 4 no 0.008 0 0
1 81 ASN QD 119 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 82 ILE QG 105 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 83 ASP QB 24 no 100.0 100.0 1.584 1.584 0.000 20 6 no 0.011 0 0
1 85 CYS QB 12 no 100.0 100.0 5.020 5.020 0.000 24 3 no 0.004 0 0
1 86 LEU QB 51 no 100.0 100.0 2.670 2.670 0.000 14 5 no 0.000 0 0
1 86 LEU QD 45 no 100.0 100.0 10.710 10.710 0.000 16 5 no 0.001 0 0
1 87 ASN QB 62 no 100.0 100.0 1.826 1.826 0.000 12 2 no 0.001 0 0
1 87 ASN QD 83 no 100.0 100.0 0.869 0.869 0.000 10 5 no 0.004 0 0
1 88 PHE QB 49 no 100.0 100.0 1.453 1.453 0.000 14 3 no 0.003 0 0
1 89 LEU QB 80 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.004 0 0
1 89 LEU QD 48 no 100.0 100.0 5.726 5.726 0.000 15 3 no 0.001 0 0
1 92 LYS QB 31 no 100.0 100.0 2.547 2.547 0.000 18 4 no 0.000 0 0
1 92 LYS QD 55 no 100.0 100.0 0.795 0.795 0.000 13 2 no 0.003 0 0
1 92 LYS QE 66 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.002 0 0
1 92 LYS QG 35 no 100.0 100.0 0.737 0.737 0.000 17 4 no 0.000 0 0
1 93 GLY QA 141 no 100.0 100.0 0.836 0.836 0.000 3 1 no 0.000 0 0
1 94 ILE QG 15 no 100.0 100.0 3.981 3.981 0.000 23 6 no 0.001 0 0
1 95 ASN QB 77 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 95 ASN QD 130 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 96 ILE QG 76 no 100.0 100.0 1.236 1.236 0.000 10 0 no 0.000 0 0
1 97 GLN QB 87 no 100.0 100.0 1.332 1.332 0.000 9 0 no 0.012 0 0
1 97 GLN QG 111 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 99 LEU QB 65 no 100.0 100.0 1.819 1.819 0.000 12 4 no 0.014 0 0
1 99 LEU QD 13 no 100.0 100.0 14.550 14.550 0.000 24 6 no 0.015 0 0
1 100 SER QB 22 no 100.0 100.0 5.323 5.323 0.000 21 9 no 0.034 0 0
1 102 GLU QB 90 no 100.0 100.0 2.386 2.386 0.000 9 1 no 0.000 0 0
1 102 GLU QG 82 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 103 GLU QB 39 no 100.0 100.0 6.279 6.279 0.000 17 6 no 0.034 0 0
1 103 GLU QG 37 no 100.0 100.0 3.169 3.170 0.001 17 5 no 0.075 0 0
1 104 ILE QG 54 no 100.0 100.0 1.099 1.099 0.000 13 0 no 0.003 0 0
1 105 ARG QB 33 no 100.0 100.0 0.835 0.835 0.000 17 3 no 0.008 0 0
1 105 ARG QD 21 no 100.0 100.0 2.228 2.228 0.000 21 7 no 0.079 0 0
1 105 ARG QG 129 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 106 ASN QB 128 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 106 ASN QD 123 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 107 GLY QA 104 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.008 0 0
1 108 ASN QB 101 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 108 ASN QD 110 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 109 LEU QB 84 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.000 0 0
1 109 LEU QD 16 no 100.0 100.0 19.427 19.427 0.000 23 9 no 0.009 0 0
1 110 LYS QG 109 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 112 ILE QG 58 no 100.0 100.0 2.898 2.898 0.000 13 4 no 0.003 0 0
1 113 LEU QB 100 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 113 LEU QD 5 no 100.0 100.0 26.109 26.109 0.000 39 14 no 0.007 0 0
1 115 LEU QB 50 no 100.0 100.0 2.187 2.187 0.000 14 5 no 0.000 0 0
1 115 LEU QD 18 no 100.0 100.0 2.216 2.216 0.000 22 5 no 0.044 0 0
1 116 PHE QB 38 no 100.0 100.0 4.069 4.069 0.000 17 6 no 0.044 0 0
1 117 PHE QB 70 no 100.0 100.0 1.839 1.839 0.000 11 0 no 0.000 0 0
1 118 SER QB 145 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 119 LEU QB 34 no 100.0 100.0 0.565 0.565 0.000 17 4 no 0.005 0 0
1 119 LEU QD 8 no 100.0 100.0 19.499 19.499 0.000 36 7 no 0.003 0 0
1 120 SER QB 92 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 121 ARG QB 108 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 121 ARG QG 75 no 100.0 100.0 0.890 0.890 0.000 10 0 no 0.003 0 0
1 122 TYR QB 46 no 100.0 100.0 2.202 2.202 0.000 16 7 no 0.001 0 0
1 123 LYS QB 61 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.004 0 0
1 123 LYS QD 63 no 100.0 100.0 2.693 2.693 0.000 12 3 no 0.002 0 0
1 123 LYS QE 73 no 100.0 100.0 0.795 0.795 0.000 11 3 no 0.004 0 0
1 124 GLN QG 127 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.006 0 0
1 125 GLN QE 144 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 127 GLN QG 143 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 129 PRO QD 142 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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