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
440616 2k8v 15964 cing 4-filtered-FRED Wattos check stereo assignment distance


data_2k8v


save_assign_stereo
    _Stereo_assign_list.Sf_category          stereo_assignments
    _Stereo_assign_list.Triplet_count        229
    _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          40
    _Stereo_assign_list.Total_e_low_states   0.527
    _Stereo_assign_list.Total_e_high_states  124.692
    _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   8 MET QB 112 no  92.5 100.0  0.561  0.561 0.000 11  8 no 0.004 0 0 
       1   8 MET QG  96 no 100.0   0.0  0.000  0.000 0.000 12  8 no 0.000 0 0 
       1   9 SER QB 188 no 100.0   0.0  0.000  0.000 0.000  4  0 no 0.000 0 0 
       1  10 ASP QB 187 no  10.0 100.0  0.010  0.010 0.000  4  0 no 0.000 0 0 
       1  12 HIS QB 172 no 100.0   0.0  0.000  0.000 0.000  5  0 no 0.000 0 0 
       1  13 ASN QB 218 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.000 0 0 
       1  15 LEU QB  44 no  20.0 100.0  0.100  0.100 0.000 18 14 no 0.018 0 0 
       1  15 LEU QD  51 no  12.5 100.0  0.211  0.211 0.000 17 14 no 0.040 0 0 
       1  16 GLY QA 131 no  20.0  32.8  0.015  0.047 0.032  9  2 no 0.256 0 0 
       1  17 LYS QB 217 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.000 0 0 
       1  17 LYS QE 216 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.004 0 0 
       1  17 LYS QG 215 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.000 0 0 
       1  18 GLY QA 193 no 100.0   0.0  0.000  0.000 0.000  4  2 no 0.034 0 0 
       1  19 PHE QB 163 no 100.0   0.0  0.000  0.000 0.000  6  0 no 0.000 0 0 
       1  20 GLY QA  79 no 100.0  99.4  1.099  1.106 0.007 13  0 no 0.133 0 0 
       1  21 ASP QB 171 no 100.0   0.0  0.000  0.000 0.000  5  0 no 0.000 0 0 
       1  22 HIS QB 170 no 100.0   0.0  0.000  0.000 0.000  5  0 no 0.000 0 0 
       1  23 ILE QG  37 no   2.5 100.0  0.002  0.002 0.000 18  1 no 0.000 0 0 
       1  24 HIS QB 162 no 100.0   0.0  0.000  0.000 0.000  6  0 no 0.000 0 0 
       1  25 TRP QB 130 no 100.0  99.8  0.003  0.003 0.000  9  2 no 0.112 0 0 
       1  26 ARG QB  64 no 100.0  99.1  1.454  1.468 0.014 15 13 no 0.351 0 0 
       1  26 ARG QD  63 no   0.0   0.0  0.000  0.006 0.006 15 13 no 0.175 0 0 
       1  26 ARG QG  55 no  47.5  98.9  0.845  0.855 0.009 16 14 no 0.252 0 0 
       1  28 LEU QB 106 no 100.0   0.0  0.000  0.000 0.000 11  6 no 0.000 0 0 
       1  28 LEU QD  85 no  92.5 100.0  3.416  3.416 0.000 13  6 no 0.008 0 0 
       1  29 GLU QB 186 no 100.0   0.0  0.000  0.000 0.000  4  0 no 0.000 0 0 
       1  29 GLU QG 214 no  15.0  99.9  0.011  0.011 0.000  2  0 no 0.025 0 0 
       1  30 ASP QB 132 no  57.5 100.0  0.241  0.241 0.000  9  3 no 0.031 0 0 
       1  31 GLY QA  73 no 100.0 100.0  0.000  0.000 0.000 14  9 no 0.014 0 0 
       1  32 LYS QB 127 no   2.5 100.0  0.002  0.002 0.000 10  8 no 0.000 0 0 
       1  32 LYS QD 128 no 100.0   0.0  0.000  0.000 0.000 10 10 no 0.000 0 0 
       1  32 LYS QE  57 no 100.0   0.0  0.000  0.000 0.000 16 16 no 0.000 0 0 
       1  32 LYS QG  65 no 100.0   0.0  0.000  0.000 0.000 15 15 no 0.000 0 0 
       1  33 LYS QB 126 no  12.5 100.0  0.020  0.020 0.000 10  7 no 0.001 0 0 
       1  33 LYS QD 125 no 100.0 100.0  1.116  1.116 0.000 10  7 no 0.027 0 0 
       1  33 LYS QE 201 no 100.0   0.0  0.000  0.000 0.000  4  4 no 0.000 0 0 
       1  33 LYS QG  60 no 100.0   0.0  0.000  0.000 0.000 15  9 no 0.004 0 0 
       1  34 GLU QB 124 no  25.0 100.0  0.016  0.016 0.000 10  7 no 0.000 0 0 
       1  34 GLU QG  84 no 100.0  99.9  0.474  0.475 0.000 13  6 no 0.049 0 0 
       1  38 SER QB 115 no 100.0   0.0  0.000  0.000 0.000 10  2 no 0.004 0 0 
       1  39 GLY QA  35 no  65.0  44.3  0.000  0.000 0.000 19 16 no 0.026 0 0 
       1  40 LEU QB 118 no 100.0  99.7  0.116  0.117 0.000 10  4 no 0.085 0 0 
       1  40 LEU QD   7 no  95.0  99.7  0.747  0.749 0.002 28  9 no 0.096 0 0 
       1  41 PRO QB 157 no 100.0 100.0  0.000  0.000 0.000  7  3 no 0.050 0 0 
       1  41 PRO QD 167 no  25.0 100.0  0.112  0.112 0.000  6  3 no 0.028 0 0 
       1  41 PRO QG 205 no 100.0  99.8  0.317  0.318 0.001  3  1 no 0.065 0 0 
       1  42 LEU QB 103 no   7.5  80.0  0.009  0.012 0.002 11  4 no 0.135 0 0 
       1  42 LEU QD  25 no  72.5  99.2  0.141  0.142 0.001 20  6 no 0.086 0 0 
       1  43 MET QB 149 no 100.0  99.3  1.311  1.319 0.009  7  0 no 0.158 0 0 
       1  43 MET QG 213 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.000 0 0 
       1  44 VAL QG  24 no  95.0  99.2  0.809  0.816 0.007 20  4 no 0.224 0 0 
       1  45 ILE QG  29 no  15.0  98.7  0.013  0.013 0.000 19  0 no 0.074 0 0 
       1  46 ILE QG 156 no 100.0  99.0  1.806  1.824 0.019  7  3 no 0.214 0 0 
       1  47 HIS QB 185 no 100.0   0.0  0.000  0.000 0.000  4  0 no 0.000 0 0 
       1  48 LYS QB 152 no  35.0  99.6  0.038  0.038 0.000  7  2 no 0.058 0 0 
       1  48 LYS QD 227 no   5.0 100.0  0.000  0.000 0.000  1  0 no 0.000 0 0 
       1  48 LYS QE 226 no  37.5  99.9  0.452  0.452 0.000  1  0 no 0.136 0 0 
       1  48 LYS QG 225 no 100.0   0.0  0.000  0.000 0.000  1  0 no 0.000 0 0 
       1  49 SER QB 203 no 100.0   0.0  0.000  0.000 0.000  3  0 no 0.000 0 0 
       1  50 TRP QB 140 no 100.0   0.0  0.000  0.000 0.000  8  0 no 0.000 0 0 
       1  52 GLY QA 105 no 100.0 100.0  0.010  0.010 0.000 11  6 no 0.151 0 0 
       1  54 CYS QB 174 no 100.0 100.0  0.000  0.000 0.000  5  1 no 0.009 0 0 
       1  55 LYS QB  95 no  35.0 100.0  0.032  0.032 0.000 12  8 no 0.005 0 0 
       1  55 LYS QD 200 no  50.0 100.0  0.112  0.112 0.000  4  4 no 0.005 0 0 
       1  55 LYS QE 179 no  30.0  99.9  0.030  0.030 0.000  5  4 no 0.038 0 0 
       1  55 LYS QG  77 no  62.5  99.8  0.149  0.149 0.000 14 10 no 0.058 0 0 
       1  57 LEU QB  98 no 100.0 100.0  0.000  0.000 0.000 12 12 no 0.012 0 0 
       1  57 LEU QD  56 no  70.0 100.0  0.961  0.961 0.000 16 15 no 0.055 0 0 
       1  58 LYS QB 229 no 100.0   0.0  0.000  0.000 0.000  1  1 no 0.000 0 0 
       1  58 LYS QD 123 no  97.5 100.0  2.403  2.403 0.001 10  7 no 0.058 0 0 
       1  58 LYS QE 221 no 100.0   0.0  0.000  0.000 0.000  2  2 no 0.000 0 0 
       1  59 PRO QB  67 no 100.0   0.0  0.000  0.000 0.000 14  6 no 0.000 0 0 
       1  59 PRO QD  22 no 100.0  99.9  2.621  2.623 0.002 21 15 no 0.096 0 0 
       1  59 PRO QG  68 no 100.0   0.0  0.000  0.002 0.002 14  7 no 0.108 0 0 
       1  60 LYS QD 228 no 100.0   0.0  0.000  0.000 0.000  1  1 no 0.000 0 0 
       1  60 LYS QE 177 no  52.5  99.9  1.007  1.008 0.001  5  2 no 0.076 0 0 
       1  60 LYS QG  89 no  37.5  98.3  1.192  1.213 0.021 13  9 no 0.141 0 0 
       1  61 PHE QB  82 no 100.0  99.0  1.199  1.211 0.012 13  4 no 0.141 0 0 
       1  63 GLU QB 111 no 100.0   0.0  0.000  0.010 0.010 11  8 no 0.106 0 0 
       1  63 GLU QG 178 no 100.0   0.0  0.000  0.000 0.000  5  4 no 0.000 0 0 
       1  64 SER QB  80 no 100.0  99.2  1.799  1.814 0.015 13  2 no 0.133 0 0 
       1  66 GLU QB  94 no 100.0   0.0  0.000  0.004 0.004 12  6 no 0.134 0 0 
       1  66 GLU QG 146 no 100.0  99.8  1.516  1.520 0.004  8  5 no 0.076 0 0 
       1  67 ILE QG  39 no 100.0   0.0  0.000  0.002 0.002 18  6 no 0.138 0 0 
       1  68 SER QB  47 no  52.5  98.9  0.003  0.003 0.000 17  7 no 0.021 0 0 
       1  69 GLU QB 189 no 100.0   0.0  0.000  0.000 0.000  4  1 no 0.000 0 0 
       1  69 GLU QG 204 no 100.0 100.0  1.113  1.113 0.000  3  1 no 0.059 0 0 
       1  70 LEU QB  45 no  67.5  92.5  0.022  0.023 0.002 17  5 no 0.138 0 0 
       1  70 LEU QD  10 no 100.0  99.9 17.870 17.884 0.014 27 14 no 0.185 0 0 
       1  71 SER QB 122 no 100.0  95.7  0.400  0.419 0.018 10  7 no 0.188 0 0 
       1  72 HIS QB 114 no 100.0   0.0  0.000  0.000 0.000 10  0 no 0.000 0 0 
       1  73 ASN QB  66 no  70.0   1.3  0.000  0.017 0.017 14  4 no 0.241 0 0 
       1  73 ASN QD 145 no  95.0  43.2  0.004  0.010 0.005  8  4 no 0.134 0 0 
       1  74 PHE QB 161 no  62.5  81.8  0.074  0.091 0.017  6  0 no 0.282 0 0 
       1  75 VAL QG   8 no  95.0  99.8 13.671 13.700 0.029 28 10 no 0.351 0 0 
       1  76 MET QB 212 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.000 0 0 
       1  77 VAL QG  20 no 100.0  99.7  6.919  6.941 0.022 21  3 no 0.231 0 0 
       1  78 ASN QB 160 no   0.0   0.0  0.000  0.001 0.001  6  0 no 0.104 0 0 
       1  78 ASN QD 195 no 100.0  98.3  1.669  1.698 0.028  4  3 no 0.214 0 0 
       1  79 LEU QB 209 no 100.0   0.0  0.000  0.000 0.000  3  3 no 0.000 0 0 
       1  79 LEU QD  12 no  40.0  99.9  0.487  0.487 0.000 26 15 no 0.061 0 0 
       1  80 GLU QB 110 no 100.0   0.0  0.000  0.000 0.000 11  7 no 0.000 0 0 
       1  80 GLU QG  49 no 100.0   0.0  0.000  0.000 0.000 17  9 no 0.021 0 0 
       1  81 ASP QB 192 no  42.5 100.0  0.463  0.463 0.000  4  2 no 0.006 0 0 
       1  82 GLU QB 199 no 100.0   0.0  0.000  0.000 0.000  4  4 no 0.000 0 0 
       1  82 GLU QG 220 no 100.0   0.0  0.000  0.000 0.000  2  2 no 0.000 0 0 
       1  83 GLU QB 121 no 100.0   0.0  0.000  0.000 0.000 10  6 no 0.050 0 0 
       1  83 GLU QG 109 no   2.5  50.0  0.000  0.000 0.000 11  7 no 0.006 0 0 
       1  84 GLU QB 211 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.000 0 0 
       1  85 PRO QB  13 no   2.5   4.2  0.000  0.000 0.000 26 22 no 0.008 0 0 
       1  85 PRO QD  27 no  30.0 100.0  0.287  0.287 0.000 20 16 no 0.026 0 0 
       1  85 PRO QG  34 no 100.0   0.0  0.000  0.000 0.000 19 15 no 0.000 0 0 
       1  86 LYS QB  88 no  97.5 100.0  0.161  0.161 0.000 13  9 no 0.001 0 0 
       1  86 LYS QD 208 no  32.5 100.0  0.079  0.079 0.000  3  2 no 0.023 0 0 
       1  86 LYS QE 194 no   7.5 100.0  0.015  0.015 0.000  4  3 no 0.004 0 0 
       1  86 LYS QG  76 no  97.5 100.0  0.164  0.164 0.000 14 10 no 0.001 0 0 
       1  87 ASP QB  72 no  97.5   0.0  0.000  0.000 0.000 14  8 no 0.008 0 0 
       1  88 GLU QB 166 no  55.0  99.8  0.141  0.142 0.000  6  2 no 0.060 0 0 
       1  88 GLU QG 191 no 100.0  99.4  0.135  0.136 0.001  4  2 no 0.060 0 0 
       1  89 ASP QB 102 no  90.0 100.0  0.947  0.947 0.000 11  4 no 0.016 0 0 
       1  90 PHE QB  78 no 100.0   0.0  0.000  0.000 0.000 13  0 no 0.000 0 0 
       1  91 SER QB  81 no  82.5 100.0  0.776  0.776 0.000 13  4 no 0.043 0 0 
       1  92 PRO QB  75 no 100.0   0.0  0.000  0.000 0.000 14 10 no 0.060 0 0 
       1  92 PRO QD  97 no 100.0   0.0  0.000  0.000 0.000 12  9 no 0.000 0 0 
       1  92 PRO QG 135 no 100.0 100.0  0.000  0.000 0.000  9  7 no 0.048 0 0 
       1  93 ASP QB 173 no  70.0 100.0  0.687  0.687 0.000  5  1 no 0.054 0 0 
       1  94 GLY QA 148 no 100.0   0.0  0.000  0.000 0.000  7  0 no 0.003 0 0 
       1  95 GLY QA 176 no 100.0 100.0  0.000  0.000 0.000  5  2 no 0.043 0 0 
       1  96 TYR QB 129 no  35.0  99.9  0.354  0.354 0.000  9  1 no 0.088 0 0 
       1  97 ILE QG  59 no 100.0   2.3  0.000  0.014 0.014 15  3 no 0.251 0 0 
       1  98 PRO QB 202 no 100.0 100.0  0.001  0.001 0.000  3  0 no 0.127 0 0 
       1  99 ARG QB 165 no 100.0   0.0  0.000  0.000 0.000  6  2 no 0.000 0 0 
       1  99 ARG QD 190 no  60.0  99.5  0.278  0.279 0.001  4  2 no 0.129 0 0 
       1  99 ARG QG 224 no  75.0  29.4  0.002  0.006 0.005  1  0 no 0.186 0 0 
       1 100 ILE QG  58 no   2.5  88.3  0.002  0.002 0.000 15  0 no 0.062 0 0 
       1 101 LEU QB  32 no  42.5  99.8  0.069  0.069 0.000 19  9 no 0.039 0 0 
       1 101 LEU QD   2 no  92.5  98.5  0.893  0.906 0.013 39 20 no 0.197 0 0 
       1 102 PHE QB 184 no 100.0   0.0  0.000  0.000 0.000  4  0 no 0.000 0 0 
       1 103 LEU QB 143 no 100.0   0.0  0.000  0.000 0.000  8  3 no 0.000 0 0 
       1 103 LEU QD   5 no  95.0  99.7  1.534  1.540 0.005 32 10 no 0.122 0 0 
       1 104 ASP QB 120 no 100.0   0.0  0.000  0.000 0.000 10  6 no 0.029 0 0 
       1 105 PRO QB  11 no  95.0 100.0  0.957  0.957 0.000 27 17 no 0.027 0 0 
       1 105 PRO QD  54 no 100.0   0.0  0.000  0.000 0.000 16 14 no 0.000 0 0 
       1 105 PRO QG  36 no 100.0   0.0  0.000  0.000 0.000 19 17 no 0.026 0 0 
       1 106 SER QB 169 no 100.0   0.0  0.000  0.000 0.000  5  0 no 0.000 0 0 
       1 107 GLY QA 142 no   7.5  96.0  0.012  0.012 0.001  8  3 no 0.105 0 0 
       1 108 LYS QB  74 no 100.0   0.0  0.000  0.000 0.000 14 10 no 0.000 0 0 
       1 108 LYS QD  62 no 100.0 100.0  0.181  0.181 0.000 15 12 no 0.010 0 0 
       1 108 LYS QE 198 no 100.0   0.0  0.000  0.000 0.000  4  4 no 0.000 0 0 
       1 108 LYS QG  16 no 100.0 100.0  1.173  1.173 0.000 25 18 no 0.065 0 0 
       1 109 VAL QG   3 no 100.0  99.8 10.073 10.094 0.021 36 17 no 0.228 0 0 
       1 110 HIS QB 183 no 100.0   0.0  0.000  0.000 0.000  4  0 no 0.000 0 0 
       1 111 PRO QB 155 no 100.0   0.0  0.000  0.000 0.000  7  3 no 0.000 0 0 
       1 111 PRO QD  87 no 100.0 100.0  0.002  0.002 0.000 13  9 no 0.078 0 0 
       1 111 PRO QG 108 no 100.0  99.9  0.715  0.716 0.001 11  7 no 0.031 0 0 
       1 112 GLU QB 210 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.000 0 0 
       1 112 GLU QG 223 no  25.0 100.0  0.010  0.010 0.000  1  0 no 0.009 0 0 
       1 113 ILE QG  30 no  52.5 100.0  0.324  0.324 0.000 19  2 no 0.034 0 0 
       1 114 ILE QG  93 no  27.5  99.3  0.194  0.195 0.001 12  6 no 0.074 0 0 
       1 115 ASN QB  92 no  97.5  99.7  0.670  0.672 0.002 12  4 no 0.111 0 0 
       1 115 ASN QD  41 no 100.0 100.0  1.215  1.215 0.000 18  8 no 0.051 0 0 
       1 116 GLU QB  46 no  97.5  97.3  0.242  0.249 0.007 17  6 no 0.311 0 0 
       1 116 GLU QG  53 no  22.5  86.6  0.047  0.054 0.007 16  8 no 0.311 0 0 
       1 117 ASN QB 101 no  52.5  85.7  0.001  0.001 0.000 11  4 no 0.066 0 0 
       1 117 ASN QD 117 no  97.5 100.0  0.296  0.296 0.000 10  4 no 0.029 0 0 
       1 118 GLY QA 116 no 100.0   0.0  0.000  0.000 0.000 10  4 no 0.053 0 0 
       1 119 ASN QB 100 no  60.0  98.7  0.018  0.018 0.000 11  4 no 0.081 0 0 
       1 119 ASN QD 151 no  62.5 100.0  0.285  0.285 0.000  7  2 no 0.033 0 0 
       1 120 PRO QB  71 no 100.0   0.0  0.000  0.000 0.000 14  8 no 0.000 0 0 
       1 120 PRO QD  15 no 100.0   0.0  0.000  0.000 0.000 25 14 no 0.000 0 0 
       1 120 PRO QG  61 no 100.0   0.0  0.000  0.000 0.000 15 10 no 0.000 0 0 
       1 121 SER QB  90 no  77.5  99.5  0.097  0.098 0.000 12  2 no 0.031 0 0 
       1 122 TYR QB   9 no  72.5  90.9  0.118  0.130 0.012 28 12 no 0.176 0 0 
       1 123 LYS QB 107 no  95.0  99.1  0.033  0.034 0.000 11  7 no 0.054 0 0 
       1 123 LYS QD  33 no 100.0  99.9  0.231  0.232 0.000 19 11 no 0.047 0 0 
       1 123 LYS QE 134 no  30.0  87.7  0.005  0.006 0.001  9  5 no 0.083 0 0 
       1 123 LYS QG  17 no 100.0 100.0  2.002  2.003 0.000 24 10 no 0.048 0 0 
       1 124 TYR QB 139 no  55.0 100.0  0.059  0.059 0.000  8  0 no 0.000 0 0 
       1 125 PHE QB  40 no 100.0   0.0  0.000  0.000 0.000 18  8 no 0.003 0 0 
       1 126 TYR QB 138 no  40.0  99.9  0.072  0.072 0.000  8  0 no 0.058 0 0 
       1 127 VAL QG  14 no  35.0  97.7  0.058  0.060 0.001 25  2 no 0.101 0 0 
       1 128 SER QB 150 no  35.0 100.0  0.064  0.064 0.000  7  2 no 0.006 0 0 
       1 130 GLU QB  42 no  17.5  99.8  0.002  0.002 0.000 18 10 no 0.010 0 0 
       1 130 GLU QG  70 no 100.0   0.0  0.000  0.000 0.000 14  8 no 0.010 0 0 
       1 131 GLN QB 119 no 100.0  93.5  0.494  0.529 0.034 10  5 no 0.252 0 0 
       1 131 GLN QG 154 no   2.5  88.2  0.000  0.000 0.000  7  3 no 0.037 0 0 
       1 132 VAL QG   6 no 100.0 100.0  5.372  5.374 0.002 29  0 no 0.109 0 0 
       1 133 VAL QG  31 no 100.0  99.6  4.368  4.386 0.018 19  6 no 0.174 0 0 
       1 134 GLN QB  83 no 100.0  99.8  0.204  0.204 0.000 13  5 no 0.082 0 0 
       1 134 GLN QE 219 no 100.0 100.0  0.265  0.265 0.000  2  2 no 0.008 0 0 
       1 134 GLN QG  91 no 100.0  98.9  0.484  0.490 0.005 12  3 no 0.115 0 0 
       1 135 GLY QA 147 no 100.0   0.0  0.000  0.000 0.000  7  0 no 0.000 0 0 
       1 136 MET QB 207 no 100.0   0.0  0.000  0.000 0.000  3  2 no 0.000 0 0 
       1 136 MET QG 175 no 100.0   0.0  0.000  0.000 0.000  5  2 no 0.000 0 0 
       1 137 LYS QB  69 no  90.0  99.6  1.113  1.117 0.004 14  8 no 0.114 0 0 
       1 137 LYS QD 113 no   7.5  99.9  0.057  0.057 0.000 11 10 no 0.031 0 0 
       1 137 LYS QE  28 no   0.0   0.0  0.000  0.001 0.001 20 20 no 0.114 0 0 
       1 137 LYS QG  23 no  92.5  99.8  0.110  0.110 0.000 21 17 no 0.081 0 0 
       1 138 GLU QB  21 no 100.0   0.0  0.000  0.000 0.000 21  6 no 0.037 0 0 
       1 138 GLU QG  48 no  17.5  90.8  0.001  0.001 0.000 17  8 no 0.027 0 0 
       1 140 GLN QB  52 no 100.0   0.0  0.000  0.004 0.004 16  4 no 0.083 0 0 
       1 140 GLN QE 222 no   5.0  99.8  0.018  0.018 0.000  1  0 no 0.033 0 0 
       1 140 GLN QG  99 no  92.5  99.9  0.692  0.693 0.001 11  4 no 0.085 0 0 
       1 141 GLU QB 141 no 100.0  99.8  0.268  0.269 0.001  8  3 no 0.064 0 0 
       1 141 GLU QG 104 no 100.0  99.4  2.776  2.792 0.016 11  5 no 0.174 0 0 
       1 142 ARG QB  50 no 100.0 100.0  0.152  0.152 0.000 17 12 no 0.010 0 0 
       1 142 ARG QD   4 no  97.5 100.0  2.768  2.769 0.000 33 26 no 0.053 0 0 
       1 142 ARG QG  43 no 100.0  99.9  0.155  0.155 0.000 18 14 no 0.044 0 0 
       1 143 LEU QB  26 no  42.5  99.9  0.097  0.097 0.000 20 10 no 0.032 0 0 
       1 143 LEU QD   1 no 100.0 100.0  4.647  4.648 0.001 41 20 no 0.044 0 0 
       1 145 GLY QA 153 no 100.0 100.0  0.000  0.000 0.000  7  3 no 0.017 0 0 
       1 146 ASP QB 133 no  75.0 100.0  1.825  1.825 0.000  9  5 no 0.017 0 0 
       1 148 PHE QB  38 no 100.0  68.4  0.000  0.000 0.000 18  6 no 0.040 0 0 
       1 149 ARG QB  19 no 100.0  99.3  0.395  0.397 0.003 22 12 no 0.075 0 0 
       1 149 ARG QD  86 no  85.0  99.5  0.078  0.078 0.000 13  9 no 0.058 0 0 
       1 149 ARG QG  18 no  12.5  99.5  0.444  0.446 0.002 23 17 no 0.168 0 0 
       1 150 LYS QB 159 no 100.0   0.0  0.000  0.000 0.000  7  7 no 0.000 0 0 
       1 150 LYS QD 197 no  40.0  99.9  0.006  0.006 0.000  4  4 no 0.011 0 0 
       1 150 LYS QE 181 no 100.0   0.0  0.000  0.000 0.000  5  5 no 0.000 0 0 
       1 150 LYS QG 137 no  52.5  99.9  0.009  0.009 0.000  9  9 no 0.011 0 0 
       1 151 LYS QB 158 no 100.0   0.0  0.000  0.000 0.000  7  7 no 0.000 0 0 
       1 151 LYS QD 196 no  47.5  99.9  0.008  0.008 0.000  4  4 no 0.011 0 0 
       1 151 LYS QE 180 no   2.5 100.0  0.000  0.000 0.000  5  5 no 0.000 0 0 
       1 151 LYS QG 136 no  52.5  99.9  0.009  0.009 0.000  9  9 no 0.011 0 0 
       1 152 HIS QB 182 no  90.0  99.8  0.212  0.212 0.000  4  0 no 0.097 0 0 
       1 153 LEU QB 144 no 100.0   0.0  0.000  0.000 0.000  8  4 no 0.000 0 0 
       1 153 LEU QD 168 no 100.0   0.0  0.000  0.000 0.000  6  4 no 0.000 0 0 
       1 156 GLU QB 164 no  52.5 100.0  0.137  0.137 0.000  6  2 no 0.004 0 0 
       1 156 GLU QG 206 no  47.5 100.0  0.123  0.123 0.000  3  2 no 0.004 0 0 
    stop_

save_



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