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 |
|
|
630069 |
5woe   |
30321 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_5woe
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 164
_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 0.108
_Stereo_assign_list.Total_e_high_states 386.438
_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 QD 19 no 100.0 100.0 2.473 2.473 0.000 22 3 no 0.021 0 0
1 6 MET QB 76 no 100.0 100.0 1.806 1.806 0.000 10 0 no 0.008 0 0
1 6 MET QG 55 no 100.0 100.0 3.747 3.748 0.000 15 2 no 0.062 0 0
1 7 TRP QB 30 no 100.0 100.0 3.639 3.641 0.002 19 7 no 0.180 0 0
1 8 LYS QB 121 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 8 LYS QD 161 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 8 LYS QG 120 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 10 SER QB 16 no 100.0 100.0 1.711 1.712 0.000 23 3 no 0.011 0 0
1 13 SER QB 80 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0
1 14 GLY QA 146 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.015 0 0
1 15 GLU QB 79 no 100.0 100.0 2.733 2.733 0.000 10 2 no 0.019 0 0
1 15 GLU QG 54 no 100.0 100.0 2.557 2.558 0.000 15 2 no 0.038 0 0
1 16 VAL QG 4 no 100.0 100.0 43.496 43.497 0.002 34 10 no 0.065 0 0
1 18 GLU QB 145 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.010 0 0
1 18 GLU QG 43 no 100.0 100.0 3.035 3.035 0.000 16 2 no 0.010 0 0
1 19 GLU QB 144 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 20 ASN QB 71 no 100.0 100.0 1.047 1.047 0.000 11 4 no 0.001 0 0
1 20 ASN QD 98 no 100.0 100.0 1.717 1.717 0.000 8 3 no 0.001 0 0
1 21 GLY QA 160 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 22 GLU QB 97 no 100.0 100.0 4.939 4.939 0.000 8 3 no 0.000 0 0
1 22 GLU QG 68 no 100.0 99.8 0.354 0.354 0.001 11 0 no 0.054 0 0
1 23 GLN QB 35 no 100.0 100.0 1.072 1.072 0.000 18 8 no 0.020 0 0
1 23 GLN QE 102 no 100.0 0.0 0.000 0.000 0.000 8 8 no 0.004 0 0
1 23 GLN QG 39 no 100.0 99.9 1.051 1.052 0.001 17 6 no 0.065 0 0
1 24 LEU QB 70 no 100.0 100.0 4.408 4.408 0.000 11 4 no 0.026 0 0
1 24 LEU QD 143 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.070 0 0
1 25 PRO QB 41 no 100.0 100.0 1.433 1.433 0.000 16 0 no 0.055 0 0
1 25 PRO QD 24 no 100.0 99.9 2.818 2.819 0.002 21 7 no 0.139 0 0
1 25 PRO QG 21 no 100.0 99.8 2.725 2.730 0.005 21 3 no 0.110 0 0
1 26 CYS QB 18 no 100.0 100.0 3.042 3.042 0.000 23 6 no 0.020 0 0
1 28 PHE QB 29 no 100.0 100.0 1.009 1.010 0.000 19 2 no 0.037 0 0
1 29 VAL QG 5 no 100.0 100.0 39.891 39.892 0.001 31 3 no 0.078 0 0
1 30 MET QB 95 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 30 MET QG 94 no 100.0 0.0 0.000 0.003 0.003 8 0 no 0.098 0 0
1 31 VAL QG 2 no 100.0 100.0 48.092 48.093 0.000 40 1 no 0.072 0 0
1 32 SER QB 119 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.048 0 0
1 33 LEU QB 34 no 100.0 0.0 0.000 0.004 0.004 18 8 no 0.177 0 0
1 33 LEU QD 20 no 100.0 0.0 0.000 0.000 0.000 22 10 no 0.062 0 0
1 34 GLN QB 78 no 100.0 100.0 2.622 2.622 0.001 10 2 no 0.074 0 0
1 34 GLN QE 58 no 100.0 100.0 2.938 2.938 0.000 14 2 no 0.031 0 0
1 35 GLU QB 89 no 100.0 100.0 0.956 0.956 0.000 9 3 no 0.014 0 0
1 35 GLU QG 33 no 100.0 100.0 1.071 1.071 0.000 18 6 no 0.009 0 0
1 36 VAL QG 61 no 100.0 100.0 10.056 10.056 0.000 12 2 no 0.000 0 0
1 37 GLY QA 164 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 38 GLY QA 149 no 100.0 100.0 0.850 0.851 0.000 4 2 no 0.010 0 0
1 39 VAL QG 50 no 100.0 100.0 10.738 10.738 0.000 16 7 no 0.010 0 0
1 40 GLU QB 159 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 40 GLU QG 142 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 42 LYS QB 63 no 100.0 0.0 0.000 0.003 0.003 12 4 no 0.177 0 0
1 42 LYS QD 118 no 0.0 0.0 0.000 0.001 0.001 6 0 no 0.066 0 0
1 42 LYS QG 117 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.031 0 0
1 43 ASN QD 56 no 100.0 100.0 1.771 1.771 0.000 14 0 no 0.035 0 0
1 44 TRP QB 106 no 100.0 99.9 2.563 2.567 0.004 7 0 no 0.090 0 0
1 46 VAL QG 31 no 100.0 0.0 0.000 0.011 0.011 18 0 no 0.161 0 0
1 47 PRO QB 75 no 100.0 99.0 0.684 0.690 0.007 10 0 no 0.107 0 0
1 47 PRO QD 93 no 100.0 100.0 0.281 0.281 0.000 8 0 no 0.020 0 0
1 47 PRO QG 127 no 100.0 100.0 0.990 0.990 0.000 5 0 no 0.000 0 0
1 48 ARG QB 122 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 48 ARG QD 116 no 0.0 0.0 0.000 0.001 0.001 6 0 no 0.086 0 0
1 48 ARG QG 158 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.137 0 0
1 49 ARG QB 115 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 49 ARG QG 92 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.018 0 0
1 50 LEU QB 25 no 100.0 99.5 1.356 1.363 0.007 21 8 no 0.119 0 0
1 50 LEU QD 6 no 100.0 0.0 0.000 0.000 0.000 30 16 no 0.000 0 0
1 52 GLU QB 141 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.005 0 0
1 52 GLU QG 140 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.012 0 0
1 53 PHE QB 101 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.005 0 0
1 54 GLN QB 49 no 100.0 100.0 1.271 1.271 0.000 16 7 no 0.042 0 0
1 54 GLN QE 14 no 100.0 100.0 1.266 1.266 0.000 24 11 no 0.013 0 0
1 54 GLN QG 69 no 100.0 100.0 1.655 1.655 0.000 11 4 no 0.000 0 0
1 55 ASN QB 74 no 100.0 100.0 0.400 0.400 0.000 10 0 no 0.016 0 0
1 55 ASN QD 139 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.004 0 0
1 56 LEU QB 27 no 100.0 100.0 3.670 3.671 0.001 20 4 no 0.037 0 0
1 56 LEU QD 1 no 100.0 100.0 11.466 11.467 0.001 43 11 no 0.052 0 0
1 57 HIS QB 15 no 100.0 99.9 1.093 1.094 0.001 23 2 no 0.040 0 0
1 58 ARG QG 114 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.010 0 0
1 60 LEU QB 28 no 100.0 100.0 1.039 1.039 0.000 20 5 no 0.000 0 0
1 60 LEU QD 62 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.036 0 0
1 61 SER QB 65 no 100.0 0.0 0.000 0.000 0.000 12 6 no 0.030 0 0
1 62 GLU QG 105 no 100.0 100.0 0.331 0.331 0.000 7 0 no 0.005 0 0
1 63 CYS QB 53 no 100.0 100.0 3.658 3.658 0.000 15 2 no 0.011 0 0
1 64 VAL QG 13 no 100.0 100.0 19.642 19.642 0.000 24 10 no 0.014 0 0
1 65 PRO QB 138 no 100.0 99.9 1.435 1.436 0.001 4 0 no 0.059 0 0
1 65 PRO QD 85 no 100.0 100.0 0.815 0.815 0.000 10 4 no 0.014 0 0
1 66 SER QB 163 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 67 LEU QB 77 no 100.0 100.0 2.967 2.967 0.000 10 2 no 0.030 0 0
1 67 LEU QD 40 no 0.0 0.0 0.000 0.005 0.005 16 0 no 0.071 0 0
1 68 LYS QB 113 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 68 LYS QD 84 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.015 0 0
1 69 LYS QB 137 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 70 VAL QG 7 no 100.0 100.0 26.195 26.196 0.001 29 8 no 0.069 0 0
1 71 GLN QB 83 no 100.0 98.9 0.577 0.583 0.006 10 4 no 0.255 0 0
1 71 GLN QE 150 no 100.0 0.0 0.000 0.006 0.006 4 4 no 0.255 0 0
1 71 GLN QG 157 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.080 0 0
1 72 LEU QB 66 no 100.0 100.0 0.675 0.675 0.000 12 8 no 0.000 0 0
1 72 LEU QD 8 no 0.0 0.0 0.000 0.000 0.000 28 12 no 0.042 0 0
1 73 PRO QB 22 no 100.0 100.0 1.585 1.585 0.000 21 6 no 0.017 0 0
1 73 PRO QD 23 no 100.0 100.0 1.380 1.380 0.000 21 7 no 0.021 0 0
1 73 PRO QG 11 no 100.0 100.0 3.032 3.032 0.000 24 9 no 0.020 0 0
1 74 SER QB 64 no 100.0 0.0 0.000 0.000 0.000 12 6 no 0.017 0 0
1 77 LYS QB 154 no 100.0 100.0 0.688 0.688 0.000 3 0 no 0.021 0 0
1 77 LYS QG 136 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.049 0 0
1 78 LEU QB 153 no 100.0 100.0 0.739 0.739 0.000 3 0 no 0.000 0 0
1 79 PRO QB 152 no 100.0 100.0 1.067 1.067 0.000 3 0 no 0.000 0 0
1 79 PRO QD 135 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 80 PHE QB 156 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 81 LYS QB 134 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 82 SER QB 148 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.006 0 0
1 83 ILE QG 155 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 84 ASP QB 112 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.147 0 0
1 85 GLN QG 73 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.004 0 0
1 86 LYS QB 133 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.029 0 0
1 87 PHE QB 72 no 100.0 100.0 1.709 1.709 0.000 10 0 no 0.052 0 0
1 88 MET QB 126 no 100.0 100.0 0.821 0.821 0.000 5 0 no 0.000 0 0
1 90 LYS QB 111 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.014 0 0
1 90 LYS QD 132 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 91 SER QB 124 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 92 LYS QB 67 no 100.0 100.0 3.612 3.613 0.001 11 0 no 0.121 0 0
1 92 LYS QG 57 no 100.0 100.0 0.922 0.922 0.000 14 2 no 0.056 0 0
1 93 ASN QB 87 no 100.0 100.0 1.849 1.849 0.000 9 0 no 0.010 0 0
1 93 ASN QD 96 no 100.0 100.0 2.163 2.164 0.000 8 1 no 0.041 0 0
1 94 GLN QB 44 no 100.0 100.0 1.863 1.864 0.000 16 3 no 0.027 0 0
1 94 GLN QG 110 no 100.0 0.0 0.000 0.006 0.006 6 0 no 0.157 0 0
1 95 LEU QB 37 no 100.0 100.0 1.483 1.483 0.000 17 3 no 0.009 0 0
1 95 LEU QD 12 no 100.0 0.0 0.000 0.000 0.000 24 10 no 0.000 0 0
1 96 ASN QB 9 no 100.0 100.0 7.636 7.637 0.001 25 5 no 0.035 0 0
1 96 ASN QD 60 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.000 0 0
1 97 LYS QG 109 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 98 PHE QB 108 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.012 0 0
1 99 LEU QB 48 no 100.0 100.0 1.778 1.778 0.000 16 6 no 0.012 0 0
1 99 LEU QD 32 no 100.0 0.0 0.000 0.001 0.001 18 6 no 0.048 0 0
1 100 GLN QE 51 no 100.0 0.0 0.000 0.000 0.000 16 12 no 0.012 0 0
1 100 GLN QG 52 no 100.0 100.0 0.947 0.947 0.000 15 2 no 0.030 0 0
1 101 ASN QB 36 no 100.0 100.0 3.082 3.082 0.000 17 2 no 0.011 0 0
1 101 ASN QD 45 no 100.0 100.0 0.467 0.467 0.000 16 4 no 0.022 0 0
1 102 LEU QB 26 no 100.0 100.0 3.879 3.879 0.001 20 4 no 0.047 0 0
1 102 LEU QD 10 no 100.0 0.0 0.000 0.000 0.000 24 6 no 0.018 0 0
1 103 LEU QB 104 no 100.0 100.0 4.331 4.332 0.002 7 0 no 0.066 0 0
1 103 LEU QD 86 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.016 0 0
1 104 SER QB 131 no 100.0 99.9 0.909 0.910 0.000 4 0 no 0.047 0 0
1 105 ASP QB 47 no 100.0 0.0 0.000 0.000 0.000 16 6 no 0.000 0 0
1 107 ARG QD 147 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 107 ARG QG 130 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 108 LEU QB 17 no 100.0 100.0 4.336 4.336 0.000 23 6 no 0.012 0 0
1 108 LEU QD 100 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.017 0 0
1 110 GLN QB 82 no 100.0 99.9 0.861 0.862 0.001 10 4 no 0.119 0 0
1 110 GLN QE 107 no 90.0 100.0 0.530 0.530 0.000 7 4 no 0.000 0 0
1 110 GLN QG 129 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.120 0 0
1 111 SER QB 81 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.002 0 0
1 112 GLU QG 88 no 100.0 100.0 1.084 1.084 0.000 9 2 no 0.003 0 0
1 114 LEU QB 38 no 100.0 100.0 3.615 3.615 0.000 17 6 no 0.054 0 0
1 114 LEU QD 99 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.008 0 0
1 115 TYR QB 59 no 100.0 100.0 8.702 8.702 0.000 13 5 no 0.003 0 0
1 117 PHE QB 46 no 100.0 100.0 1.563 1.563 0.000 16 6 no 0.021 0 0
1 118 LEU QB 123 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 118 LEU QD 3 no 100.0 100.0 15.499 15.500 0.000 34 8 no 0.035 0 0
1 119 SER QB 162 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 120 PRO QB 91 no 100.0 99.8 1.300 1.303 0.003 8 0 no 0.069 0 0
1 120 PRO QD 42 no 100.0 99.8 0.968 0.970 0.002 16 2 no 0.069 0 0
1 120 PRO QG 103 no 100.0 100.0 3.744 3.744 0.000 7 0 no 0.000 0 0
1 122 PRO QB 125 no 100.0 100.0 2.374 2.374 0.000 5 0 no 0.000 0 0
1 122 PRO QD 151 no 100.0 100.0 0.232 0.232 0.000 3 0 no 0.000 0 0
1 123 ASP QB 128 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 124 TYR QB 90 no 100.0 100.0 1.759 1.760 0.001 8 0 no 0.079 0 0
stop_
save_
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