NMR Restraints Grid

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

image mrblock_id pdb_id bmrb_id cing in_recoord in_dress stage program type subtype subsubtype
370174 1blr 4186 cing recoord dress 4-filtered-FRED Wattos check stereo assignment distance


data_1blr


save_assign_stereo
    _Stereo_assign_list.Sf_category          stereo_assignments
    _Stereo_assign_list.Triplet_count        161
    _Stereo_assign_list.Swap_count           7
    _Stereo_assign_list.Swap_percentage      4.3
    _Stereo_assign_list.Deassign_count       1
    _Stereo_assign_list.Deassign_percentage  0.6
    _Stereo_assign_list.Model_count          22
    _Stereo_assign_list.Total_e_low_states   18.718
    _Stereo_assign_list.Total_e_high_states  671.137
    _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 PRO QB  51 no  100.0   0.0  0.000  0.021 0.021  8  0 no  0.193 0  0 
       1   2 ASN QB 120 no  100.0  97.5  0.097  0.099 0.002  4  1 no  0.126 0  0 
       1   3 PHE QB  54 no  100.0 100.0  0.163  0.163 0.000  8  2 no  0.000 0  0 
       1   3 PHE QD   8 no  100.0  99.9 68.874 68.944 0.071 26 12 no  0.183 0  0 
       1   3 PHE QE  20 no  100.0 100.0 77.590 77.620 0.030 18  9 no  0.205 0  0 
       1   5 GLY QA  40 no  100.0  93.6  0.363  0.387 0.025  9  0 no  0.167 0  0 
       1   6 ASN QB  50 no  100.0 100.0  0.004  0.004 0.000  8  0 no  0.138 0  0 
       1   6 ASN QD  59 no  100.0 100.0  0.723  0.723 0.000  7  0 no  0.001 0  0 
       1   7 TRP QB  34 no  100.0 100.0  2.556  2.556 0.000 10  0 no  0.035 0  0 
       1   8 LYS QB  79 no  100.0  99.5  0.700  0.704 0.003  6  0 no  0.103 0  0 
       1   8 LYS QD 155 no  100.0   0.0  0.000  0.000 0.000  2  0 no  0.016 0  0 
       1   8 LYS QG  78 no   81.8  41.1  0.011  0.027 0.016  6  0 no  0.151 0  0 
       1  10 ILE QG 154 no  100.0   0.0  0.000  0.000 0.000  2  0 no  0.000 0  0 
       1  11 ARG QD 119 no  100.0   0.0  0.000  0.000 0.000  4  0 no  0.000 0  0 
       1  12 SER QB 118 no   31.8 100.0  0.011  0.011 0.000  4  0 no  0.000 0  0 
       1  13 GLU QG 153 no   72.7 100.0  0.050  0.050 0.000  2  0 no  0.000 0  0 
       1  14 ASN QB  32 no  100.0  99.0  0.377  0.381 0.004 11  6 no  0.092 0  0 
       1  15 PHE QB  77 no  100.0   0.0  0.000  0.000 0.000  6  0 no  0.000 0  0 
       1  15 PHE QD  85 yes 100.0  99.7  3.167  3.176 0.009  6  4 no  0.231 0  0 
       1  15 PHE QE  84 yes 100.0  99.9  4.108  4.111 0.003  6  4 no  0.155 0  0 
       1  17 GLU QB  53 no   72.7  93.3  0.104  0.111 0.007  8  2 no  0.122 0  0 
       1  17 GLU QG 117 no    0.0   0.0  0.000  0.001 0.001  4  0 no  0.045 0  0 
       1  18 LEU QB  38 no  100.0  98.8  0.989  1.001 0.012 10  4 no  0.105 0  0 
       1  18 LEU QD  18 no  100.0 100.0  0.046  0.046 0.000 18  2 no  0.000 0  0 
       1  19 LEU QB  49 no  100.0  98.9  0.106  0.107 0.001  8  0 no  0.054 0  0 
       1  19 LEU QD   3 yes 100.0  58.5  1.813  3.099 1.285 32 17 yes 0.790 0 22 
       1  20 LYS QB  48 no  100.0  98.6  0.836  0.848 0.011  8  0 no  0.120 0  0 
       1  20 LYS QG 152 no  100.0   0.0  0.000  0.002 0.002  2  0 no  0.079 0  0 
       1  21 VAL QG  22 no  100.0   0.0  0.000  0.000 0.000 17  0 no  0.000 0  0 
       1  22 LEU QB 151 no  100.0   0.0  0.000  0.000 0.000  2  0 no  0.000 0  0 
       1  22 LEU QD  47 no   90.9 100.0  0.067  0.067 0.000  8  0 no  0.000 0  0 
       1  23 GLY QA  76 no  100.0  98.8  0.402  0.407 0.005  6  0 no  0.070 0  0 
       1  24 VAL QG  46 no  100.0   0.0  0.000  0.000 0.000  8  0 no  0.000 0  0 
       1  25 ASN QB 116 no   81.8  99.9  0.078  0.078 0.000  4  0 no  0.023 0  0 
       1  26 VAL QG  58 no  100.0 100.0  0.280  0.280 0.000  7  0 no  0.000 0  0 
       1  27 MET QB  57 no  100.0  92.4  0.116  0.125 0.010  7  0 no  0.109 0  0 
       1  27 MET QG 115 no  100.0  99.6  0.331  0.333 0.001  4  0 no  0.052 0  0 
       1  28 LEU QB 150 no  100.0  76.5  0.031  0.041 0.010  2  0 no  0.134 0  0 
       1  28 LEU QD  56 no   95.5 100.0  0.187  0.187 0.000  7  0 no  0.000 0  0 
       1  30 LYS QB 114 no  100.0  99.7  0.255  0.256 0.001  4  0 no  0.048 0  0 
       1  30 LYS QD 127 no  100.0   0.0  0.000  0.000 0.000  4  4 no  0.000 0  0 
       1  30 LYS QG  93 no  100.0   0.0  0.000  0.007 0.007  5  3 no  0.101 0  0 
       1  33 VAL QG  29 no   77.3  98.6  1.949  1.976 0.027 13  6 no  0.000 0  0 
       1  41 VAL QG  14 no  100.0 100.0  1.442  1.442 0.000 19  0 no  0.000 0  0 
       1  42 GLU QB 113 no    4.5 100.0  0.004  0.004 0.000  4  0 no  0.000 0  0 
       1  43 ILE QG 149 no  100.0   0.0  0.000  0.000 0.000  2  0 no  0.002 0  0 
       1  44 LYS QB 126 no  100.0  98.9  1.496  1.512 0.017  4  4 no  0.142 0  0 
       1  44 LYS QG  83 no  100.0  95.0  0.189  0.199 0.010  6  4 no  0.109 0  0 
       1  45 GLN QB 148 no  100.0   0.0  0.000  0.017 0.017  2  0 no  0.162 0  0 
       1  45 GLN QG 160 no  100.0 100.0  0.000  0.000 0.000  1  0 no  0.059 0  0 
       1  46 GLU QB 112 no  100.0   0.0  0.000  0.002 0.002  4  0 no  0.056 0  0 
       1  47 GLY QA 111 no  100.0 100.0  0.096  0.096 0.000  4  0 no  0.000 0  0 
       1  48 ASP QB  28 no   86.4   0.0  0.000  0.025 0.025 13  4 no  0.138 0  0 
       1  50 PHE QB 147 no  100.0   0.0  0.000  0.000 0.000  2  0 no  0.000 0  0 
       1  50 PHE QD  23 no  100.0  99.9 35.617 35.648 0.031 17  4 no  0.155 0  0 
       1  50 PHE QE  26 no  100.0 100.0 54.754 54.756 0.002 14  5 no  0.089 0  0 
       1  51 TYR QB  31 no  100.0 100.0  0.614  0.614 0.000 12  4 no  0.000 0  0 
       1  51 TYR QD  10 no  100.0  99.9 61.882 61.920 0.038 24  8 no  0.138 0  0 
       1  51 TYR QE   7 no  100.0 100.0 58.651 58.674 0.023 26 11 no  0.142 0  0 
       1  53 LYS QB  80 no  100.0  98.7  0.092  0.094 0.001  6  2 no  0.096 0  0 
       1  53 LYS QE 161 no   31.8 100.0  0.022  0.022 0.000  1  1 no  0.000 0  0 
       1  53 LYS QG 146 no  100.0   0.0  0.000  0.001 0.001  2  0 no  0.114 0  0 
       1  55 SER QB  75 no   40.9  92.2  0.014  0.016 0.001  6  0 no  0.087 0  0 
       1  58 VAL QG  74 no  100.0   0.0  0.000  0.000 0.000  6  0 no  0.000 0  0 
       1  62 GLU QB 123 no  100.0   0.0  0.000  0.001 0.001  4  2 no  0.116 0  0 
       1  63 ILE QG 145 no  100.0   0.0  0.000  0.000 0.000  2  0 no  0.000 0  0 
       1  64 ASN QB 158 no  100.0   0.0  0.000  0.000 0.000  2  2 no  0.000 0  0 
       1  64 ASN QD  90 no  100.0  99.9  2.211  2.213 0.002  5  1 no  0.083 0  0 
       1  65 PHE QD   5 yes 100.0  89.0 79.047 88.832 9.785 28  9 no  0.133 0  0 
       1  65 PHE QE  16 yes 100.0 100.0 59.960 59.981 0.021 19  4 no  0.171 0  0 
       1  66 LYS QB  45 no   68.2  92.9  0.084  0.090 0.006  8  0 no  0.088 0  0 
       1  67 VAL QG   2 no  100.0  55.8  7.957 14.273 6.315 33  7 no  0.000 0  0 
       1  68 GLY QA 110 no  100.0   0.0  0.000  0.003 0.003  4  0 no  0.104 0  0 
       1  70 GLU QB  73 no  100.0  96.4  0.363  0.376 0.014  6  0 no  0.132 0  0 
       1  71 PHE QB  72 no  100.0 100.0  0.081  0.081 0.000  6  0 no  0.000 0  0 
       1  71 PHE QD  41 yes 100.0 100.0  4.792  4.792 0.001  9  1 no  0.058 0  0 
       1  71 PHE QE  25 yes 100.0  99.9 22.214 22.228 0.014 16  6 no  0.128 0  0 
       1  72 GLU QB  39 no  100.0  98.8  1.584  1.604 0.020  9  0 no  0.121 0  0 
       1  72 GLU QG  71 no  100.0  99.8  1.440  1.443 0.002  6  0 no  0.053 0  0 
       1  73 GLU QB 144 no  100.0   0.0  0.000  0.000 0.000  2  0 no  0.000 0  0 
       1  74 GLN QB 109 no  100.0 100.0  0.104  0.104 0.000  4  0 no  0.015 0  0 
       1  74 GLN QG  70 no  100.0 100.0  0.855  0.855 0.000  6  0 no  0.015 0  0 
       1  76 VAL QG  69 no   90.9 100.0  0.606  0.606 0.000  6  0 no  0.000 0  0 
       1  78 GLY QA 108 no  100.0   0.0  0.000  0.000 0.000  4  0 no  0.000 0  0 
       1  79 ARG QB 125 no  100.0   0.0  0.000  0.000 0.000  4  4 no  0.043 0  0 
       1  80 PRO QB 107 no  100.0  98.9  0.173  0.175 0.002  4  0 no  0.047 0  0 
       1  80 PRO QD  94 no  100.0   0.0  0.000  0.000 0.000  5  4 no  0.043 0  0 
       1  81 CYS QB 143 no  100.0 100.0  0.315  0.315 0.000  2  0 no  0.000 0  0 
       1  82 LYS QB 106 no  100.0   0.0  0.000  0.000 0.000  4  0 no  0.000 0  0 
       1  82 LYS QG 105 no  100.0  97.2  0.270  0.277 0.008  4  0 no  0.115 0  0 
       1  83 SER QB  52 no  100.0   0.0  0.000  0.000 0.000  8  2 no  0.017 0  0 
       1  84 LEU QB  44 no  100.0  96.8  0.060  0.062 0.002  8  0 no  0.049 0  0 
       1  84 LEU QD  33 no  100.0   0.0  0.000  0.000 0.000 10  0 no  0.000 0  0 
       1  85 VAL QG   1 no  100.0  84.2  2.442  2.900 0.458 41 11 no  0.000 0  0 
       1  86 LYS QB  68 no   86.4  83.5  0.050  0.060 0.010  6  0 no  0.179 0  0 
       1  86 LYS QD 142 no  100.0   0.0  0.000  0.000 0.000  2  0 no  0.008 0  0 
       1  86 LYS QG 141 no  100.0   0.0  0.000  0.008 0.008  2  0 no  0.108 0  0 
       1  87 TRP QB  30 no  100.0  99.4  4.079  4.103 0.024 12  0 no  0.161 0  0 
       1  88 GLU QB  67 no   86.4  84.8  0.080  0.094 0.014  6  0 no  0.168 0  0 
       1  88 GLU QG 140 no  100.0   0.0  0.000  0.000 0.000  2  0 no  0.000 0  0 
       1  89 SER QB  66 no  100.0   0.0  0.000  0.000 0.000  6  0 no  0.000 0  0 
       1  90 GLU QB 139 no  100.0   0.0  0.000  0.000 0.000  2  0 no  0.000 0  0 
       1  91 ASN QB  24 no  100.0  99.4  3.049  3.067 0.018 17  7 no  0.152 0  0 
       1  91 ASN QD  86 no  100.0  95.2  0.063  0.066 0.003  6  6 no  0.076 0  0 
       1  92 LYS QD 138 no  100.0   0.0  0.000  0.000 0.000  2  0 no  0.054 0  0 
       1  92 LYS QG 104 no  100.0   0.0  0.000  0.001 0.001  4  0 no  0.094 0  0 
       1  93 MET QB 157 no  100.0   0.0  0.000  0.000 0.000  2  2 no  0.000 0  0 
       1  93 MET QG  65 no  100.0   0.0  0.000  0.000 0.000  6  0 no  0.044 0  0 
       1  94 VAL QG   6 no  100.0 100.0  2.028  2.028 0.000 27  0 no  0.000 0  0 
       1  95 CYS QB  12 no  100.0  62.3  0.104  0.167 0.063 20  4 no  0.189 0  0 
       1  96 GLU QB 156 no  100.0   0.0  0.000  0.000 0.000  2  2 no  0.000 0  0 
       1  96 GLU QG 103 no  100.0   0.0  0.000  0.003 0.003  4  0 no  0.055 0  0 
       1  97 GLN QB  43 no  100.0  42.0  0.017  0.041 0.024  8  0 no  0.161 0  0 
       1  97 GLN QE  89 no  100.0 100.0  0.602  0.602 0.000  5  0 no  0.011 0  0 
       1  97 GLN QG 102 no  100.0 100.0  1.246  1.246 0.000  4  0 no  0.000 0  0 
       1  98 LYS QB 137 no  100.0   0.0  0.000  0.000 0.000  2  0 no  0.000 0  0 
       1  98 LYS QG 136 no  100.0   0.0  0.000  0.000 0.000  2  0 no  0.000 0  0 
       1  99 LEU QB  64 no  100.0 100.0  0.018  0.018 0.000  6  0 no  0.000 0  0 
       1  99 LEU QD  15 no   90.9 100.0  0.019  0.019 0.000 19  3 no  0.000 0  0 
       1 100 LEU QD  63 no  100.0   0.0  0.000  0.000 0.000  6  0 no  0.000 0  0 
       1 101 LYS QB 135 no   86.4  23.5  0.001  0.003 0.002  2  0 no  0.095 0  0 
       1 102 GLY QA  37 no  100.0  99.0  0.469  0.473 0.005 10  3 no  0.092 0  0 
       1 103 GLU QG 101 no  100.0   0.0  0.000  0.000 0.000  4  0 no  0.012 0  0 
       1 104 GLY QA 100 no  100.0   0.0  0.000  0.003 0.003  4  0 no  0.062 0  0 
       1 105 PRO QB  99 no  100.0   0.0  0.000  0.001 0.001  4  0 no  0.037 0  0 
       1 105 PRO QD  98 no  100.0   0.0  0.000  0.005 0.005  4  0 no  0.094 0  0 
       1 105 PRO QG 134 no  100.0  99.3  0.728  0.733 0.005  2  0 no  0.082 0  0 
       1 106 LYS QB  88 no  100.0  94.4  0.314  0.333 0.018  5  0 no  0.153 0  0 
       1 106 LYS QG  97 no  100.0   0.0  0.000  0.000 0.000  4  0 no  0.038 0  0 
       1 108 SER QB  42 no  100.0  99.9  0.480  0.481 0.001  9  2 no  0.046 0  0 
       1 109 TRP QB  19 no  100.0  92.8  0.485  0.523 0.037 18  6 no  0.189 0  0 
       1 111 ARG QB  82 no  100.0   0.0  0.000  0.000 0.000  6  4 no  0.044 0  0 
       1 111 ARG QG 122 no  100.0   0.0  0.000  0.000 0.000  4  2 no  0.000 0  0 
       1 112 GLU QB 133 no  100.0   0.0  0.000  0.000 0.000  2  0 no  0.000 0  0 
       1 113 LEU QB  92 no  100.0  97.8  0.915  0.936 0.021  5  3 no  0.175 0  0 
       1 113 LEU QD   4 no  100.0 100.0  3.374  3.374 0.000 30  8 no  0.000 0  0 
       1 115 ASN QB 132 no  100.0   0.0  0.000  0.000 0.000  2  0 no  0.004 0  0 
       1 116 ASP QB  87 no  100.0  97.2  0.239  0.246 0.007  5  0 no  0.193 0  0 
       1 117 GLY QA  36 no  100.0   0.0  0.000  0.004 0.004 10  2 no  0.153 0  0 
       1 119 LEU QB 124 no  100.0   0.0  0.000  0.000 0.000  4  3 no  0.000 0  0 
       1 119 LEU QD  11 no  100.0 100.0  3.156  3.156 0.000 24  9 no  0.000 0  0 
       1 120 ILE QG 159 no  100.0 100.0  1.626  1.626 0.000  1  0 no  0.000 0  0 
       1 121 LEU QB 131 no  100.0 100.0  0.103  0.103 0.000  2  0 no  0.000 0  0 
       1 121 LEU QD  17 no  100.0   0.0  0.000  0.000 0.000 18  2 no  0.000 0  0 
       1 123 MET QB  60 no  100.0  99.7  1.519  1.523 0.004  7  2 no  0.074 0  0 
       1 123 MET QG  62 no  100.0  98.7  0.389  0.394 0.005  6  0 no  0.079 0  0 
       1 128 VAL QG  21 no  100.0 100.0  1.449  1.449 0.000 17  0 no  0.000 0  0 
       1 129 VAL QG   9 no  100.0 100.0  4.071  4.071 0.000 25  2 no  0.000 0  0 
       1 130 CYS QB 130 no  100.0 100.0  0.013  0.013 0.000  2  0 no  0.000 0  0 
       1 132 ARG QB  55 no  100.0  99.5  0.402  0.404 0.002  8  4 no  0.057 0  0 
       1 132 ARG QD  81 no  100.0   0.0  0.000  0.002 0.002  6  4 no  0.057 0  0 
       1 133 VAL QG  27 no  100.0 100.0  0.233  0.233 0.000 13  0 no  0.000 0  0 
       1 134 TYR QB 121 no  100.0 100.0  0.110  0.110 0.000  4  2 no  0.000 0  0 
       1 134 TYR QD  35 no  100.0 100.0 33.727 33.728 0.001 10  2 no  0.057 0  0 
       1 134 TYR QE  91 no  100.0  99.9 19.265 19.283 0.018  5  2 no  0.141 0  0 
       1 135 VAL QG  13 no  100.0 100.0  1.048  1.048 0.000 19  0 no  0.000 0  0 
       1 136 ARG QB  61 no  100.0  98.3  1.038  1.056 0.018  6  0 no  0.178 0  0 
       1 136 ARG QD 129 no  100.0   0.0  0.000  0.000 0.000  2  0 no  0.000 0  0 
       1 136 ARG QG  96 no  100.0   0.0  0.000  0.000 0.000  4  0 no  0.000 0  0 
       1 137 GLU QB  95 no  100.0  99.9  0.096  0.096 0.000  4  0 no  0.022 0  0 
       1 137 GLU QG 128 no  100.0   0.0  0.000  0.000 0.000  2  0 no  0.045 0  0 
    stop_

save_



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