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 |
|
|
630984 |
5zc6   |
36166 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_5zc6
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 154
_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 15
_Stereo_assign_list.Total_e_low_states 0.782
_Stereo_assign_list.Total_e_high_states 3.559
_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 1 MET QG 6 no 6.7 89.2 0.002 0.002 0.000 11 0 no 0.036 0 0
1 3 GLU QB 111 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 3 GLU QG 18 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 4 TYR QB 153 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 5 LYS QB 66 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.001 0 0
1 5 LYS QG 152 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 6 LEU QB 151 no 100.0 0.0 0.000 0.007 0.007 2 0 no 0.314 0 0
1 15 GLY QA 65 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 16 LYS QB 150 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 19 LEU QB 70 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 21 ILE QG 60 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.126 0 0
1 22 GLN QB 149 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 22 GLN QE 115 no 100.0 0.0 0.000 0.003 0.003 4 4 no 0.217 0 0
1 22 GLN QG 148 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 23 LEU QB 110 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 24 ILE QG 147 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 25 GLN QB 146 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 25 GLN QE 109 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 25 GLN QG 59 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 26 ASN QB 145 no 0.0 0.0 0.000 0.068 0.068 2 0 no 0.425 0 0
1 27 HIS QB 108 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 28 PHE QB 64 no 100.0 0.0 0.000 0.003 0.003 6 4 no 0.217 0 0
1 30 ASP QB 58 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 33 ASP QB 17 no 100.0 0.0 0.000 0.008 0.008 10 4 no 0.229 0 0
1 34 PRO QD 31 no 100.0 0.0 0.000 0.008 0.008 8 4 no 0.229 0 0
1 35 SER QB 107 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 36 ILE QG 29 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.010 0 0
1 37 GLU QB 106 no 100.0 0.0 0.000 0.035 0.035 4 0 no 0.405 0 0
1 38 ASP QB 105 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 39 SER QB 28 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 41 ARG QB 104 no 100.0 0.0 0.000 0.033 0.033 4 0 no 0.336 0 0
1 41 ARG QD 103 no 0.0 0.0 0.000 0.026 0.026 4 0 no 0.292 0 0
1 41 ARG QG 102 no 0.0 0.0 0.000 0.063 0.063 4 0 no 0.420 0 0
1 42 LYS QB 57 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 42 LYS QD 56 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.001 0 0
1 42 LYS QG 144 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 43 GLN QE 16 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 43 GLN QG 5 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 46 ILE QG 143 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 47 ASP QB 142 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 49 GLU QB 101 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 49 GLU QG 55 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 51 CYS QB 13 no 100.0 98.5 2.188 2.222 0.033 10 0 no 0.384 0 0
1 52 LEU QB 1 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.000 0 0
1 53 LEU QB 54 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 54 ASP QB 27 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.006 0 0
1 55 ILE QG 141 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 57 ASP QB 26 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 60 GLY QA 140 no 100.0 0.0 0.000 0.014 0.014 2 0 no 0.356 0 0
1 61 GLN QB 139 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 61 GLN QG 138 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.104 0 0
1 63 GLU QG 137 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.007 0 0
1 64 TYR QB 53 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 65 SER QB 136 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 67 MET QG 100 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 69 ASP QB 99 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 70 GLN QB 98 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 70 GLN QE 135 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 71 TYR QB 52 no 40.0 99.9 0.025 0.025 0.000 6 0 no 0.017 0 0
1 72 MET QG 51 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 73 ARG QD 50 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 73 ARG QG 49 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 75 GLY QA 97 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.003 0 0
1 76 GLU QB 25 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.005 0 0
1 76 GLU QG 4 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.001 0 0
1 77 GLY QA 15 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.003 0 0
1 79 LEU QB 3 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0
1 80 CYS QB 12 no 100.0 0.0 0.000 0.005 0.005 10 0 no 0.261 0 0
1 82 PHE QB 48 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 84 ILE QG 11 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 85 ASN QB 47 no 0.0 0.0 0.000 0.015 0.015 6 0 no 0.280 0 0
1 85 ASN QD 96 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.228 0 0
1 86 ASN QB 46 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 86 ASN QD 134 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 88 LYS QB 95 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 89 SER QB 94 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 90 PHE QB 2 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0
1 91 GLU QB 93 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 91 GLU QG 24 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.006 0 0
1 93 ILE QG 133 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.222 0 0
1 94 HIS QB 92 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 95 GLN QB 45 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 95 GLN QE 117 no 66.7 100.0 0.257 0.257 0.000 3 0 no 0.000 0 0
1 95 GLN QG 91 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.020 0 0
1 96 TYR QB 69 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 97 ARG QB 132 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 97 ARG QD 90 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.051 0 0
1 98 GLU QG 89 no 100.0 0.0 0.000 0.031 0.031 4 0 no 0.412 0 0
1 99 GLN QB 131 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 99 GLN QE 44 no 100.0 0.0 0.000 0.020 0.020 6 0 no 0.405 0 0
1 99 GLN QG 88 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 101 LYS QB 87 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 101 LYS QD 130 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 101 LYS QG 43 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 102 ARG QD 129 no 100.0 0.0 0.000 0.022 0.022 2 0 no 0.412 0 0
1 102 ARG QG 86 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 104 LYS QD 85 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 104 LYS QE 10 no 0.0 0.0 0.000 0.006 0.006 10 0 no 0.185 0 0
1 104 LYS QG 33 no 86.7 81.0 0.158 0.195 0.037 7 0 no 0.412 0 0
1 105 ASP QB 84 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 106 SER QB 42 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 107 ASP QB 128 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 108 ASP QB 83 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 110 PRO QB 114 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 110 PRO QG 68 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 111 MET QG 23 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.018 0 0
1 113 LEU QB 67 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 116 ASN QB 82 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 116 ASN QD 113 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 118 CYS QB 127 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 120 LEU QB 81 no 100.0 0.0 0.000 0.011 0.011 4 0 no 0.406 0 0
1 123 ARG QB 41 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.002 0 0
1 123 ARG QD 40 no 100.0 0.0 0.000 0.081 0.081 6 0 no 0.673 0 1
1 126 GLU QB 80 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 126 GLU QG 9 no 100.0 0.0 0.000 0.046 0.046 10 0 no 0.415 0 0
1 128 ARG QB 79 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 128 ARG QD 126 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.002 0 0
1 129 GLN QB 30 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 129 GLN QE 63 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 131 GLN QB 78 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 131 GLN QE 116 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 132 ASP QB 39 no 100.0 0.0 0.000 0.006 0.006 6 0 no 0.243 0 0
1 133 LEU QB 38 no 100.0 0.0 0.000 0.011 0.011 6 0 no 0.406 0 0
1 135 ARG QB 125 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 135 ARG QG 77 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 137 TYR QB 8 no 100.0 0.0 0.000 0.049 0.049 10 0 no 0.406 0 0
1 138 GLY QA 154 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 139 ILE QG 76 no 86.7 100.0 0.036 0.036 0.000 4 0 no 0.000 0 0
1 140 PRO QB 124 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 140 PRO QD 19 no 100.0 0.0 0.000 0.000 0.000 9 0 no 0.000 0 0
1 140 PRO QG 123 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 141 TYR QB 22 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 142 ILE QG 32 no 100.0 100.0 0.110 0.110 0.000 7 0 no 0.000 0 0
1 143 GLU QB 122 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 145 SER QB 75 no 100.0 0.0 0.000 0.121 0.121 4 0 no 0.679 0 1
1 147 LYS QB 121 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 147 LYS QD 74 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.177 0 0
1 147 LYS QE 62 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 147 LYS QG 61 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 150 GLN QB 21 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.017 0 0
1 150 GLN QG 73 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 151 GLY QA 112 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 153 GLU QB 72 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 153 GLU QG 20 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.004 0 0
1 154 ASP QB 14 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 156 PHE QB 37 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.004 0 0
1 157 TYR QB 36 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 159 LEU QB 7 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 161 ARG QG 120 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 163 ILE QG 119 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 164 ARG QD 35 no 100.0 0.0 0.000 0.008 0.008 6 0 no 0.337 0 0
1 165 GLN QB 71 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 165 GLN QG 118 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 166 HIS QB 34 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
stop_
save_
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