NMR Restraints Grid

Result table
 (Save to zip file containing files for each block)

image mrblock_id pdb_id bmrb_id cing stage program type subtype subsubtype
545772 2lvb 18561 cing 4-filtered-FRED Wattos check stereo assignment distance


data_2lvb


save_assign_stereo
    _Stereo_assign_list.Sf_category          stereo_assignments
    _Stereo_assign_list.Triplet_count        151
    _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   0.145
    _Stereo_assign_list.Total_e_high_states  219.331
    _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   2 GLY QA 148 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.000 0 0 
       1   3 LYS QB  69 no 100.0   0.0  0.000  0.000 0.000  8  4 no 0.000 0 0 
       1   3 LYS QD  84 no 100.0   0.0  0.000  0.000 0.000  6  0 no 0.008 0 0 
       1   3 LYS QE 118 no 100.0   0.0  0.000  0.000 0.000  4  4 no 0.000 0 0 
       1   3 LYS QG  59 no 100.0   0.0  0.000  0.000 0.000  8  0 no 0.064 0 0 
       1   4 VAL QG   5 no 100.0  99.5  7.583  7.619 0.036 51 11 no 0.340 0 0 
       1   5 LEU QB  58 no 100.0   0.0  0.000  0.000 0.000  8  0 no 0.000 0 0 
       1   5 LEU QD   2 no 100.0 100.0 29.732 29.735 0.004 56 18 no 0.154 0 0 
       1   6 LEU QB  48 no 100.0   0.0  0.000  0.000 0.000 10  4 no 0.000 0 0 
       1   6 LEU QD   1 no 100.0 100.0 18.134 18.138 0.005 59 19 no 0.146 0 0 
       1   7 VAL QG   7 no 100.0 100.0 10.294 10.296 0.001 51 15 no 0.111 0 0 
       1   8 ILE QG  64 no 100.0   0.0  0.000  0.000 0.000  8  2 no 0.000 0 0 
       1   9 SER QB  32 no 100.0   0.0  0.000  0.000 0.000 12  6 no 0.000 0 0 
       1  11 ASP QB  47 no 100.0   0.0  0.000  0.000 0.000 10  4 no 0.019 0 0 
       1  13 ASN QB 111 no 100.0   0.0  0.000  0.000 0.000  4  0 no 0.000 0 0 
       1  14 ILE QG  46 no 100.0   0.0  0.000  0.000 0.000 10  4 no 0.000 0 0 
       1  15 ILE QG  31 no 100.0   0.0  0.000  0.000 0.000 12  4 no 0.056 0 0 
       1  16 SER QB 110 no 100.0   0.0  0.000  0.002 0.002  4  0 no 0.113 0 0 
       1  17 SER QB 147 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.000 0 0 
       1  18 VAL QG   3 no 100.0 100.0 12.198 12.199 0.000 54 11 no 0.072 0 0 
       1  19 GLN QB  83 no 100.0   0.0  0.000  0.000 0.000  6  0 no 0.000 0 0 
       1  19 GLN QE 146 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.000 0 0 
       1  19 GLN QG 109 no 100.0   0.0  0.000  0.000 0.000  4  0 no 0.000 0 0 
       1  20 GLU QB 108 no 100.0   0.0  0.000  0.000 0.000  4  0 no 0.000 0 0 
       1  20 GLU QG 145 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.000 0 0 
       1  21 ARG QB 107 no 100.0   0.0  0.000  0.000 0.000  4  0 no 0.000 0 0 
       1  21 ARG QD 106 no 100.0   0.0  0.000  0.000 0.000  4  0 no 0.000 0 0 
       1  21 ARG QG  57 no 100.0   0.0  0.000  0.000 0.000  8  0 no 0.000 0 0 
       1  23 LYS QB 105 no 100.0   0.0  0.000  0.000 0.000  4  0 no 0.000 0 0 
       1  23 LYS QE 104 no 100.0   0.0  0.000  0.000 0.000  4  0 no 0.000 0 0 
       1  23 LYS QG  82 no 100.0   0.0  0.000  0.000 0.000  6  0 no 0.000 0 0 
       1  24 HIS QB 144 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.000 0 0 
       1  25 ASN QB 103 no 100.0   0.0  0.000  0.000 0.000  4  0 no 0.000 0 0 
       1  26 TYR QB 151 no 100.0   0.0  0.000  0.000 0.000  2  2 no 0.000 0 0 
       1  27 PRO QD 102 no 100.0   0.0  0.000  0.000 0.000  4  0 no 0.000 0 0 
       1  27 PRO QG 143 no 100.0   0.0  0.000  0.001 0.001  2  0 no 0.137 0 0 
       1  29 ARG QD 114 no 100.0   0.0  0.000  0.000 0.000  4  2 no 0.012 0 0 
       1  29 ARG QG 142 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.000 0 0 
       1  30 GLU QB  63 no 100.0   0.0  0.000  0.002 0.002  8  2 no 0.120 0 0 
       1  30 GLU QG 141 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.000 0 0 
       1  31 ILE QG  39 no 100.0   0.0  0.000  0.000 0.000 10  2 no 0.000 0 0 
       1  32 ARG QB  24 no 100.0   0.0  0.000  0.000 0.000 14  8 no 0.050 0 0 
       1  32 ARG QD  68 no 100.0   0.0  0.000  0.000 0.000  8  4 no 0.017 0 0 
       1  32 ARG QG  62 no 100.0   0.0  0.000  0.000 0.000  8  2 no 0.032 0 0 
       1  36 SER QB 140 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.000 0 0 
       1  38 GLN QB 101 no 100.0   0.0  0.000  0.000 0.000  4  0 no 0.000 0 0 
       1  38 GLN QE 139 no 100.0   0.0  0.000  0.001 0.001  2  0 no 0.105 0 0 
       1  38 GLN QG 100 no 100.0   0.0  0.000  0.000 0.000  4  0 no 0.000 0 0 
       1  39 ASP QB  20 no 100.0   0.0  0.000  0.001 0.001 14  0 no 0.079 0 0 
       1  40 ILE QG  56 no 100.0   0.0  0.000  0.000 0.000  8  0 no 0.000 0 0 
       1  41 ARG QB 138 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.000 0 0 
       1  41 ARG QD  99 no 100.0   0.0  0.000  0.000 0.000  4  0 no 0.000 0 0 
       1  41 ARG QG  81 no 100.0   0.0  0.000  0.000 0.000  6  0 no 0.000 0 0 
       1  42 ASP QB  45 no 100.0   0.0  0.000  0.000 0.000 10  4 no 0.073 0 0 
       1  43 ILE QG 137 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.000 0 0 
       1  44 ILE QG  30 no 100.0   0.0  0.000  0.000 0.000 12  4 no 0.000 0 0 
       1  45 LYS QB  90 no 100.0   0.0  0.000  0.000 0.000  6  4 no 0.000 0 0 
       1  45 LYS QG  80 no 100.0   0.0  0.000  0.000 0.000  6  0 no 0.000 0 0 
       1  46 SER QB 136 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.000 0 0 
       1  47 MET QB 150 no 100.0   0.0  0.000  0.000 0.000  2  2 no 0.000 0 0 
       1  47 MET QG  29 no 100.0   0.0  0.000  0.000 0.000 12  4 no 0.000 0 0 
       1  48 LYS QB  67 no 100.0   0.0  0.000  0.000 0.000  8  4 no 0.000 0 0 
       1  48 LYS QD 113 no 100.0   0.0  0.000  0.000 0.000  4  2 no 0.000 0 0 
       1  48 LYS QE  89 no 100.0   0.0  0.000  0.000 0.000  6  4 no 0.000 0 0 
       1  48 LYS QG  36 no 100.0   0.0  0.000  0.000 0.000 10  0 no 0.000 0 0 
       1  49 ASP QB 135 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.000 0 0 
       1  50 ASN QD 134 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.037 0 0 
       1  52 LYS QB  88 no 100.0   0.0  0.000  0.000 0.000  6  4 no 0.000 0 0 
       1  52 LYS QD  98 no 100.0   0.0  0.000  0.000 0.000  4  0 no 0.000 0 0 
       1  52 LYS QE 133 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.000 0 0 
       1  52 LYS QG 117 no 100.0   0.0  0.000  0.000 0.000  4  4 no 0.000 0 0 
       1  53 PRO QB  86 no 100.0   0.0  0.000  0.000 0.000  6  2 no 0.019 0 0 
       1  53 PRO QD  23 no 100.0   0.0  0.000  0.000 0.000 14  8 no 0.000 0 0 
       1  53 PRO QG  85 no 100.0   0.0  0.000  0.000 0.000  6  2 no 0.024 0 0 
       1  54 LEU QB  91 no 100.0   0.0  0.000  0.000 0.000  6  6 no 0.000 0 0 
       1  54 LEU QD  13 no 100.0  99.7  8.437  8.462 0.025 38  7 no 0.301 0 0 
       1  55 VAL QG  11 no 100.0 100.0 19.633 19.633 0.000 43  8 no 0.034 0 0 
       1  56 VAL QG   6 no 100.0  99.9  8.509  8.513 0.004 51 12 no 0.163 0 0 
       1  57 PHE QB  35 no 100.0   0.0  0.000  0.001 0.001 10  0 no 0.054 0 0 
       1  58 VAL QG  15 no 100.0  99.8  3.023  3.029 0.006 33  8 no 0.136 0 0 
       1  59 ASN QB  79 no 100.0   0.0  0.000  0.000 0.000  6  0 no 0.000 0 0 
       1  59 ASN QD  78 no 100.0   0.0  0.000  0.005 0.005  6  0 no 0.177 0 0 
       1  60 GLY QA 132 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.000 0 0 
       1  62 SER QB 131 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.000 0 0 
       1  63 GLN QB 149 no 100.0   0.0  0.000  0.000 0.000  2  2 no 0.000 0 0 
       1  63 GLN QG 116 no 100.0   0.0  0.000  0.000 0.000  4  4 no 0.000 0 0 
       1  64 ASN QB 130 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.000 0 0 
       1  65 ASP QB  17 no 100.0   0.0  0.000  0.003 0.003 16  6 no 0.136 0 0 
       1  66 VAL QG  16 no 100.0 100.0  8.739  8.740 0.001 30 10 no 0.113 0 0 
       1  67 ASN QB  66 no 100.0   0.0  0.000  0.000 0.000  8  4 no 0.000 0 0 
       1  67 ASN QD  33 no 100.0   0.0  0.000  0.000 0.000 12  8 no 0.000 0 0 
       1  68 GLU QB  26 no 100.0   0.0  0.000  0.000 0.000 12  0 no 0.059 0 0 
       1  68 GLU QG  25 no 100.0   0.0  0.000  0.001 0.001 12  0 no 0.154 0 0 
       1  69 PHE QB  34 no 100.0   0.0  0.000  0.000 0.000 10  0 no 0.000 0 0 
       1  70 GLN QB  38 no 100.0   0.0  0.000  0.000 0.000 10  2 no 0.000 0 0 
       1  70 GLN QE 129 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.000 0 0 
       1  70 GLN QG  22 no 100.0   0.0  0.000  0.000 0.000 14  6 no 0.000 0 0 
       1  71 ASN QB  77 no 100.0   0.0  0.000  0.000 0.000  6  0 no 0.000 0 0 
       1  71 ASN QD 128 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.083 0 0 
       1  72 GLU QB  44 no 100.0   0.0  0.000  0.000 0.000 10  4 no 0.000 0 0 
       1  72 GLU QG  76 no 100.0   0.0  0.000  0.000 0.000  6  0 no 0.000 0 0 
       1  74 LYS QD  75 no 100.0   0.0  0.000  0.000 0.000  6  0 no 0.000 0 0 
       1  74 LYS QE  74 no 100.0   0.0  0.000  0.000 0.000  6  0 no 0.000 0 0 
       1  74 LYS QG  55 no 100.0   0.0  0.000  0.001 0.001  8  0 no 0.078 0 0 
       1  75 LYS QB  97 no 100.0   0.0  0.000  0.000 0.000  4  0 no 0.000 0 0 
       1  75 LYS QG  54 no 100.0   0.0  0.000  0.003 0.003  8  0 no 0.165 0 0 
       1  76 GLU QB  53 no 100.0   0.0  0.000  0.000 0.000  8  0 no 0.000 0 0 
       1  76 GLU QG  61 no 100.0   0.0  0.000  0.000 0.000  8  2 no 0.000 0 0 
       1  77 GLY QA 112 no 100.0   0.0  0.000  0.000 0.000  4  2 no 0.000 0 0 
       1  78 VAL QG   4 no 100.0 100.0 14.970 14.974 0.003 53 10 no 0.195 0 0 
       1  79 SER QB 127 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.000 0 0 
       1  80 TYR QB  52 no 100.0   0.0  0.000  0.005 0.005  8  0 no 0.160 0 0 
       1  81 ASP QB  37 no 100.0   0.0  0.000  0.001 0.001 10  2 no 0.154 0 0 
       1  82 VAL QG  14 no 100.0  99.9 18.649 18.672 0.023 36  9 no 0.228 0 0 
       1  83 LEU QB  50 no 100.0   0.0  0.000  0.000 0.000 10  6 no 0.000 0 0 
       1  83 LEU QD   9 no 100.0 100.0 10.981 10.981 0.000 49 21 no 0.039 0 0 
       1  84 LYS QB  96 no 100.0   0.0  0.000  0.000 0.000  4  0 no 0.000 0 0 
       1  84 LYS QE  95 no 100.0   0.0  0.000  0.000 0.000  4  0 no 0.000 0 0 
       1  84 LYS QG 126 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.000 0 0 
       1  85 SER QB  28 no 100.0   0.0  0.000  0.001 0.001 12  4 no 0.073 0 0 
       1  87 ASP QB  43 no 100.0   0.0  0.000  0.000 0.000 10  4 no 0.014 0 0 
       1  88 PRO QB  73 no 100.0   0.0  0.000  0.000 0.000  6  0 no 0.000 0 0 
       1  88 PRO QD  94 no 100.0   0.0  0.000  0.000 0.000  4  0 no 0.000 0 0 
       1  88 PRO QG  60 no 100.0   0.0  0.000  0.000 0.000  8  2 no 0.021 0 0 
       1  89 GLU QG  72 no 100.0   0.0  0.000  0.000 0.000  6  0 no 0.000 0 0 
       1  90 GLU QB  42 no 100.0   0.0  0.000  0.000 0.000 10  4 no 0.014 0 0 
       1  90 GLU QG 125 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.000 0 0 
       1  91 LEU QB  19 no 100.0   0.0  0.000  0.001 0.001 16 10 no 0.058 0 0 
       1  91 LEU QD   8 no 100.0 100.0  8.676  8.676 0.000 49 11 no 0.045 0 0 
       1  93 GLN QB 124 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.000 0 0 
       1  93 GLN QE 115 no 100.0   0.0  0.000  0.000 0.000  4  4 no 0.000 0 0 
       1  93 GLN QG  51 no 100.0   0.0  0.000  0.001 0.001  8  0 no 0.122 0 0 
       1  94 ARG QB  27 no 100.0   0.0  0.000  0.000 0.000 12  4 no 0.000 0 0 
       1  94 ARG QD  41 no 100.0   0.0  0.000  0.000 0.000 10  4 no 0.000 0 0 
       1  94 ARG QG  49 no 100.0   0.0  0.000  0.000 0.000 10  6 no 0.000 0 0 
       1  95 VAL QG  10 no 100.0 100.0 23.032 23.033 0.000 47 11 no 0.043 0 0 
       1  96 ARG QD  65 no 100.0   0.0  0.000  0.001 0.001  8  4 no 0.105 0 0 
       1  96 ARG QG  71 no 100.0   0.0  0.000  0.000 0.000  6  0 no 0.000 0 0 
       1  97 GLU QB  70 no 100.0   0.0  0.000  0.001 0.001  6  0 no 0.113 0 0 
       1  97 GLU QG  18 no 100.0   0.0  0.000  0.001 0.001 16  8 no 0.105 0 0 
       1  98 PHE QB  21 no 100.0   0.0  0.000  0.000 0.000 14  6 no 0.000 0 0 
       1  99 LEU QB  93 no 100.0   0.0  0.000  0.000 0.000  4  0 no 0.000 0 0 
       1  99 LEU QD  12 no 100.0 100.0 16.254 16.257 0.003 43 13 no 0.171 0 0 
       1 100 LYS QB 123 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.000 0 0 
       1 100 LYS QE 122 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.000 0 0 
       1 100 LYS QG 121 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.000 0 0 
       1 104 SER QB 120 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.000 0 0 
       1 105 LEU QB  87 no 100.0   0.0  0.000  0.000 0.000  6  4 no 0.000 0 0 
       1 105 LEU QD  40 no  75.0 100.0  0.343  0.343 0.000 10  4 no 0.000 0 0 
       1 106 GLU QB 119 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.000 0 0 
       1 106 GLU QG  92 no 100.0   0.0  0.000  0.000 0.000  4  0 no 0.000 0 0 
    stop_

save_



Please acknowledge these references in publications where the data from this site have been utilized.

Contact the webmaster for help, if required. Thursday, September 24, 2020 10:18:29 PM GMT (wattos1)