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 |
|
|
405245 |
1x5b   |
10264 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1x5b
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 156
_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 0.014
_Stereo_assign_list.Total_e_high_states 443.736
_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 10 LEU QB 156 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 11 PHE QB 155 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 14 ASN QB 129 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 15 PRO QD 128 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 15 PRO QG 127 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 18 GLN QE 154 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 18 GLN QG 92 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 20 VAL QG 13 no 100.0 100.0 20.422 20.422 0.000 31 1 no 0.008 0 0
1 21 GLU QG 91 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 22 LYS QG 126 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.002 0 0
1 25 ASN QB 25 no 100.0 100.0 2.441 2.441 0.000 18 4 no 0.000 0 0
1 25 ASN QD 69 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 26 GLU QB 74 no 100.0 0.0 0.000 0.000 0.000 8 6 no 0.000 0 0
1 26 GLU QG 51 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.012 0 0
1 27 TYR QB 125 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 28 ASN QB 55 no 100.0 100.0 0.954 0.954 0.000 9 2 no 0.000 0 0
1 28 ASN QD 72 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 31 GLU QB 62 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.001 0 0
1 31 GLU QG 45 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.003 0 0
1 32 ASP QB 71 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 33 TRP QB 44 no 100.0 100.0 0.778 0.778 0.000 10 0 no 0.000 0 0
1 35 LEU QB 50 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 35 LEU QD 61 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 36 ILE QG 36 no 100.0 100.0 1.044 1.044 0.000 13 3 no 0.003 0 0
1 38 ASP QB 68 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.013 0 0
1 39 ILE QG 39 no 100.0 100.0 0.958 0.958 0.000 11 2 no 0.000 0 0
1 40 CYS QB 60 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.075 0 0
1 41 ASP QB 124 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.002 0 0
1 42 LYS QB 29 no 100.0 100.0 1.033 1.033 0.000 15 3 no 0.000 0 0
1 42 LYS QD 47 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0
1 42 LYS QG 123 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 43 VAL QG 4 no 100.0 100.0 23.812 23.812 0.000 43 9 no 0.006 0 0
1 45 SER QB 153 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 47 PRO QD 122 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 48 ASN QB 133 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 48 ASN QD 132 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.003 0 0
1 49 GLY QA 90 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 51 LYS QB 30 no 100.0 100.0 5.171 5.171 0.000 15 4 no 0.046 0 0
1 51 LYS QG 121 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 52 ASP QB 89 no 100.0 0.0 0.000 0.006 0.006 6 0 no 0.142 0 0
1 53 CYS QB 67 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.002 0 0
1 54 LEU QB 35 no 100.0 100.0 0.449 0.449 0.000 13 3 no 0.005 0 0
1 54 LEU QD 3 no 100.0 100.0 23.970 23.971 0.000 44 13 no 0.078 0 0
1 57 ILE QG 120 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 58 MET QG 66 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 59 LYS QG 119 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.057 0 0
1 60 ARG QB 118 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 60 ARG QD 117 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 60 ARG QG 152 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 61 VAL QG 14 no 100.0 100.0 16.144 16.144 0.000 29 1 no 0.002 0 0
1 62 ASN QB 65 no 100.0 100.0 2.033 2.033 0.000 8 2 no 0.015 0 0
1 62 ASN QD 64 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.004 0 0
1 63 HIS QB 21 no 100.0 100.0 1.787 1.787 0.000 19 3 no 0.000 0 0
1 64 LYS QG 151 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 65 VAL QG 10 no 100.0 100.0 14.676 14.676 0.000 37 14 no 0.012 0 0
1 66 PRO QB 99 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.001 0 0
1 66 PRO QD 98 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 67 HIS QB 70 no 10.0 100.0 0.000 0.000 0.000 8 3 no 0.000 0 0
1 68 VAL QG 6 no 100.0 100.0 36.238 36.238 0.000 41 12 no 0.012 0 0
1 70 LEU QB 41 no 100.0 100.0 0.589 0.589 0.000 11 5 no 0.001 0 0
1 70 LEU QD 5 no 100.0 100.0 40.268 40.268 0.000 42 13 no 0.015 0 0
1 71 GLN QB 59 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.001 0 0
1 71 GLN QE 76 no 55.0 100.0 0.146 0.146 0.000 7 2 no 0.000 0 0
1 71 GLN QG 116 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 73 LEU QB 27 no 100.0 0.0 0.000 0.000 0.000 16 8 no 0.003 0 0
1 73 LEU QD 18 no 100.0 100.0 8.711 8.711 0.000 26 9 no 0.024 0 0
1 75 LEU QB 40 no 100.0 100.0 1.353 1.353 0.000 11 4 no 0.000 0 0
1 75 LEU QD 15 no 100.0 100.0 19.211 19.211 0.000 28 6 no 0.008 0 0
1 76 LEU QB 49 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 76 LEU QD 2 no 100.0 100.0 13.123 13.123 0.000 45 18 no 0.008 0 0
1 77 GLY QA 31 no 100.0 100.0 0.933 0.933 0.000 15 5 no 0.001 0 0
1 79 CYS QB 28 no 100.0 100.0 1.392 1.392 0.000 15 3 no 0.005 0 0
1 80 VAL QG 9 no 100.0 100.0 21.344 21.344 0.000 37 7 no 0.000 0 0
1 82 ASN QB 150 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 83 CYS QB 23 no 100.0 100.0 5.054 5.054 0.000 19 7 no 0.007 0 0
1 84 GLY QA 149 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 85 LYS QB 88 no 100.0 100.0 1.150 1.150 0.000 6 0 no 0.000 0 0
1 86 ILE QG 87 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 87 PHE QB 38 no 100.0 0.0 0.000 0.000 0.000 12 6 no 0.006 0 0
1 88 HIS QB 20 no 100.0 100.0 2.405 2.405 0.000 21 6 no 0.063 0 0
1 89 LEU QB 54 no 100.0 100.0 2.151 2.151 0.000 9 2 no 0.000 0 0
1 89 LEU QD 46 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0
1 90 GLU QB 94 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 90 GLU QG 86 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.052 0 0
1 91 VAL QG 1 no 100.0 100.0 12.679 12.679 0.000 52 15 no 0.054 0 0
1 92 CYS QB 22 no 100.0 100.0 2.544 2.544 0.000 19 4 no 0.011 0 0
1 93 SER QB 85 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.001 0 0
1 95 ASP QB 148 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 96 PHE QB 115 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 99 GLU QB 114 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 99 GLU QG 84 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.076 0 0
1 100 VAL QG 17 no 100.0 100.0 11.835 11.835 0.000 27 5 no 0.012 0 0
1 101 ARG QD 43 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 101 ARG QG 113 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 103 VAL QG 19 no 100.0 100.0 31.504 31.504 0.000 22 2 no 0.007 0 0
1 104 ILE QG 34 no 100.0 100.0 0.553 0.553 0.000 13 3 no 0.000 0 0
1 105 LYS QG 112 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.093 0 0
1 106 ASN QB 111 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.017 0 0
1 106 ASN QD 58 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.004 0 0
1 109 HIS QB 48 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 110 PRO QD 110 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 111 LYS QB 147 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 111 LYS QG 146 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 112 VAL QG 11 no 100.0 100.0 18.980 18.980 0.000 35 10 no 0.007 0 0
1 113 CYS QB 109 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.006 0 0
1 114 GLU QG 83 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.084 0 0
1 115 LYS QB 135 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 115 LYS QD 53 no 100.0 100.0 1.904 1.904 0.000 9 2 no 0.048 0 0
1 115 LYS QE 131 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.008 0 0
1 115 LYS QG 145 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 116 LEU QB 63 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.001 0 0
1 116 LEU QD 16 no 100.0 100.0 22.220 22.220 0.000 28 9 no 0.005 0 0
1 117 LYS QB 97 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 117 LYS QD 144 no 0.0 0.0 0.000 0.000 0.000 2 0 no 0.022 0 0
1 119 LEU QB 93 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 119 LEU QD 7 no 100.0 100.0 23.460 23.460 0.000 41 14 no 0.018 0 0
1 120 MET QB 82 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.008 0 0
1 120 MET QG 33 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.001 0 0
1 121 VAL QG 8 no 100.0 100.0 26.546 26.546 0.000 37 6 no 0.008 0 0
1 122 GLU QG 32 no 100.0 100.0 1.352 1.352 0.000 14 4 no 0.018 0 0
1 123 TRP QB 81 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.003 0 0
1 124 SER QB 57 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 125 GLU QG 108 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.001 0 0
1 126 GLU QB 80 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.067 0 0
1 126 GLU QG 42 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 127 PHE QB 143 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 128 GLN QE 107 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 128 GLN QG 106 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.011 0 0
1 129 LYS QB 142 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 130 ASP QB 105 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 131 PRO QB 141 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 131 PRO QD 140 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 132 GLN QB 104 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 132 GLN QE 96 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 133 PHE QB 79 no 100.0 100.0 1.933 1.933 0.000 6 0 no 0.000 0 0
1 135 LEU QB 73 no 100.0 0.0 0.000 0.000 0.000 8 6 no 0.009 0 0
1 135 LEU QD 12 no 100.0 100.0 10.622 10.622 0.000 33 6 no 0.006 0 0
1 140 ILE QG 103 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 141 LYS QB 136 no 100.0 100.0 1.933 1.933 0.000 3 0 no 0.024 0 0
1 141 LYS QG 26 no 100.0 99.9 2.797 2.800 0.002 16 0 no 0.190 0 0
1 143 MET QB 75 no 100.0 100.0 1.069 1.069 0.000 7 0 no 0.006 0 0
1 143 MET QG 24 no 100.0 100.0 1.340 1.340 0.000 18 0 no 0.002 0 0
1 144 LYS QB 102 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.005 0 0
1 144 LYS QD 56 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 144 LYS QE 139 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 144 LYS QG 101 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.016 0 0
1 145 GLU QB 138 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 145 GLU QG 78 no 0.0 0.0 0.000 0.001 0.001 6 0 no 0.117 0 0
1 146 GLU QB 100 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 146 GLU QG 77 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 148 ILE QG 37 no 100.0 100.0 0.712 0.712 0.000 12 0 no 0.035 0 0
1 150 PHE QB 130 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 151 PRO QB 134 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 151 PRO QD 52 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.000 0 0
1 152 PRO QB 137 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 152 PRO QD 95 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
stop_
save_
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