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 |
|
|
544798 |
2ltl   |
18487 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2ltl
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 160
_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 0.082
_Stereo_assign_list.Total_e_high_states 86.588
_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 11 MET QG 158 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 14 GLN QB 157 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 14 GLN QG 126 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 15 ARG QB 125 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 15 ARG QD 124 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 15 ARG QG 123 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 16 LEU QB 55 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.050 0 0
1 16 LEU QD 22 no 60.0 80.3 0.026 0.033 0.006 11 4 no 0.284 0 0
1 17 ILE QG 122 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 19 ILE QG 80 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 20 LYS QB 121 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 20 LYS QD 133 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 20 LYS QE 160 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.024 0 0
1 20 LYS QG 132 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 22 LEU QB 21 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.000 0 0
1 22 LEU QD 13 no 100.0 99.8 0.979 0.980 0.002 23 6 no 0.090 0 0
1 25 PRO QD 41 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 26 ASN QB 120 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.036 0 0
1 26 ASN QD 156 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.010 0 0
1 27 GLU QB 119 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 27 GLU QG 79 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.175 0 0
1 28 ASN QB 118 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 28 ASN QD 155 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.173 0 0
1 30 LEU QB 31 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 30 LEU QD 1 no 100.0 100.0 4.473 4.473 0.000 51 6 no 0.050 0 0
1 31 LYS QB 78 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 31 LYS QD 54 no 100.0 0.0 0.000 0.001 0.001 8 4 no 0.112 0 0
1 31 LYS QE 53 no 100.0 0.0 0.000 0.001 0.001 8 4 no 0.081 0 0
1 31 LYS QG 117 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 32 PHE QB 86 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 33 LEU QB 30 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 33 LEU QD 6 no 100.0 100.0 9.786 9.790 0.004 34 12 no 0.140 0 0
1 34 SER QB 85 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 36 ASP QB 154 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 38 GLU QB 131 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.025 0 0
1 38 GLU QG 130 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 39 MET QB 77 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 39 MET QG 76 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 40 LEU QB 47 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 40 LEU QD 10 no 100.0 99.8 16.015 16.041 0.027 32 8 no 0.318 0 0
1 41 GLN QB 52 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.020 0 0
1 41 GLN QE 91 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.019 0 0
1 41 GLN QG 75 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.061 0 0
1 43 ARG QB 153 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 43 ARG QD 116 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 43 ARG QG 115 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 45 SER QB 114 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 46 LYS QB 113 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 46 LYS QD 112 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 46 LYS QG 111 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.030 0 0
1 47 SER QB 74 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.117 0 0
1 48 ILE QG 40 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 49 VAL QG 8 no 100.0 100.0 6.581 6.581 0.000 33 10 no 0.029 0 0
1 50 ILE QG 73 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 51 LYS QB 110 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 51 LYS QD 129 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 51 LYS QE 37 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.000 0 0
1 51 LYS QG 36 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.000 0 0
1 52 ASN QB 109 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 52 ASN QD 108 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 54 ASP QB 35 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.076 0 0
1 55 GLU QB 107 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 55 GLU QG 29 no 100.0 0.0 0.000 0.001 0.001 10 4 no 0.132 0 0
1 56 ASN QB 106 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 56 ASN QD 159 no 100.0 0.0 0.000 0.001 0.001 2 2 no 0.114 0 0
1 57 LEU QB 20 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.076 0 0
1 57 LEU QD 14 no 100.0 99.9 3.858 3.863 0.005 22 8 no 0.269 0 0
1 58 ILE QG 72 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 59 ASN QB 105 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 59 ASN QD 90 no 100.0 0.0 0.000 0.001 0.001 6 4 no 0.132 0 0
1 60 HIS QB 71 no 0.0 0.0 0.000 0.001 0.001 6 0 no 0.095 0 0
1 61 SER QB 24 no 100.0 0.0 0.000 0.001 0.001 10 0 no 0.099 0 0
1 62 LYS QB 152 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 62 LYS QD 104 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 62 LYS QG 103 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 63 LEU QB 34 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.030 0 0
1 63 LEU QD 4 no 100.0 100.0 3.447 3.447 0.000 43 14 no 0.000 0 0
1 65 GLN QB 102 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 65 GLN QE 70 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.106 0 0
1 65 GLN QG 23 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.043 0 0
1 66 GLN QB 51 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.015 0 0
1 66 GLN QE 50 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.038 0 0
1 66 GLN QG 28 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 67 ILE QG 46 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 68 PHE QB 69 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 69 LEU QB 45 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 69 LEU QD 16 no 100.0 100.0 1.978 1.978 0.000 19 6 no 0.000 0 0
1 70 GLN QB 84 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 70 GLN QE 135 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.047 0 0
1 70 GLN QG 19 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.054 0 0
1 71 CYS QB 83 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 72 PRO QB 151 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 72 PRO QD 101 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 72 PRO QG 150 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 73 GLY QA 128 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 74 VAL QG 7 no 100.0 100.0 11.486 11.486 0.000 33 3 no 0.084 0 0
1 75 GLU QB 100 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 75 GLU QG 68 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 76 SER QB 44 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.031 0 0
1 77 LEU QB 49 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.026 0 0
1 77 LEU QD 3 no 100.0 99.7 3.529 3.537 0.009 43 8 no 0.188 0 0
1 78 MET QB 43 no 100.0 0.0 0.000 0.001 0.001 8 2 no 0.062 0 0
1 78 MET QG 67 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 79 ILE QG 149 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 81 ASP QB 99 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 82 ASP QB 127 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 83 PHE QB 56 no 100.0 0.0 0.000 0.000 0.000 8 6 no 0.025 0 0
1 84 LEU QB 38 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.032 0 0
1 84 LEU QD 5 no 100.0 100.0 2.618 2.618 0.000 35 6 no 0.000 0 0
1 86 ILE QG 39 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 87 ASN QB 66 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 87 ASN QD 65 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.050 0 0
1 88 LYS QB 148 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 89 ASP QB 25 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0
1 90 ARG QB 89 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 90 ARG QD 27 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 90 ARG QG 98 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 91 MET QB 97 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 91 MET QG 64 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.007 0 0
1 92 VAL QG 12 no 100.0 100.0 11.758 11.760 0.002 28 8 no 0.142 0 0
1 93 HIS QB 147 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 94 TRP QB 146 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 95 ASN QB 145 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 95 ASN QD 144 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 96 SER QB 82 no 100.0 0.0 0.000 0.001 0.001 6 2 no 0.097 0 0
1 97 ILE QG 81 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 98 LYS QB 88 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 98 LYS QD 143 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 98 LYS QE 33 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.013 0 0
1 98 LYS QG 63 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 99 PRO QD 62 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.011 0 0
1 99 PRO QG 142 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 100 GLU QB 141 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 100 GLU QG 61 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 102 ILE QG 18 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0
1 103 ASP QB 96 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 104 LEU QB 32 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.000 0 0
1 104 LEU QD 2 no 100.0 99.9 1.764 1.767 0.003 48 22 no 0.156 0 0
1 105 LEU QB 17 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.000 0 0
1 105 LEU QD 9 no 100.0 100.0 1.540 1.540 0.000 32 6 no 0.000 0 0
1 107 LYS QB 87 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 107 LYS QD 60 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 107 LYS QE 48 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.004 0 0
1 107 LYS QG 59 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 108 GLN QB 42 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 108 GLN QE 134 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.071 0 0
1 108 GLN QG 95 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 109 LEU QB 26 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 109 LEU QD 11 no 100.0 99.8 2.146 2.151 0.005 31 10 no 0.169 0 0
1 111 TYR QB 94 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 113 GLU QG 93 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 114 ASP QB 140 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 115 VAL QG 15 no 100.0 100.0 4.522 4.524 0.001 20 3 no 0.103 0 0
1 116 ILE QG 58 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.160 0 0
1 117 SER QB 139 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 118 LYS QB 92 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 118 LYS QD 57 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.044 0 0
1 118 LYS QG 138 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 119 GLU QB 137 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 119 GLU QG 136 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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