102
ATP, IM1
 C        -8.555578000000      2.980254000000     -0.881265000000
 C        -9.120145000000      1.669980000000     -1.400749000000
 O        -9.185012000000      1.420942000000     -2.625014000000
 C        -7.234667000000      2.762888000000     -0.085895000000
 C        -6.290829000000      1.810820000000     -0.755915000000
 C        -5.333835000000      1.978796000000     -1.732551000000
 N        -6.324317000000      0.446354000000     -0.525290000000
 C        -5.421227000000     -0.136621000000     -1.354277000000
 N        -4.794618000000      0.758537000000     -2.107342000000
 H        -8.367422000000      3.617654000000     -1.748487000000
 H        -7.468556000000      2.394939000000      0.919875000000
 H        -6.749405000000      3.736491000000      0.036020000000
 H        -5.006557000000      2.906348000000     -2.182989000000
 H        -5.251391000000     -1.203795000000     -1.366153000000
 H        -6.950804000000     -0.044183000000      0.127291000000
 N        -9.504968000000      0.770919000000     -0.472149000000
 C        -9.687791000000     -0.646369000000     -0.799225000000
 C       -10.090861000000     -1.447797000000      0.430956000000
 C        -9.059890000000     -1.505192000000      1.564731000000
 O        -7.937789000000     -0.916419000000      1.415559000000
 O        -9.386198000000     -2.153639000000      2.602312000000
 H        -8.759110000000     -1.041926000000     -1.229524000000
 H       -10.292058000000     -2.481639000000      0.125422000000
 H       -11.029352000000     -1.063825000000      0.850472000000
 H        -9.267121000000      0.978709000000      0.491876000000
 C        -4.891681000000     -3.150210000000      1.960765000000
 N        -6.090834000000     -2.882614000000      2.500786000000
 O        -4.398797000000     -2.435864000000      1.056230000000
 H        -6.670996000000     -2.114691000000      2.143422000000
 H        -6.485917000000     -3.488974000000      3.208379000000
 C         0.419976000000     -3.511590000000      0.277336000000
 N         1.211560000000     -3.264242000000      1.316899000000
 O        -0.163727000000     -2.576271000000     -0.350007000000
 H         1.403196000000     -2.301186000000      1.590242000000
 H         1.702012000000     -4.013058000000      1.791067000000
 N         4.848125000000      6.066105000000      0.646257000000
 C         4.096909000000      5.210897000000     -0.056552000000
 N         2.791029000000      5.485309000000     -0.265926000000
 N         4.642723000000      4.127794000000     -0.619281000000
 H         4.384447000000      6.872512000000      1.048154000000
 H         2.164321000000      4.718791000000     -0.488313000000
 H         2.374070000000      6.274331000000      0.214983000000
 H         5.480620000000      3.714565000000     -0.207337000000
 H         4.021137000000      3.452117000000     -1.081013000000
 P         1.910343000000      0.992932000000      1.812450000000
 P         1.894284000000      1.612523000000     -1.146458000000
 P        -0.976790000000      2.446509000000     -0.748369000000
 C         4.399502000000      0.689202000000      2.762121000000
 O         3.282980000000      0.155496000000      2.012413000000
 C         5.691492000000      0.362677000000      2.042830000000
 O         5.780678000000     -1.065671000000      1.832972000000
 C         5.846019000000      1.000104000000      0.652022000000
 O         6.425795000000      2.296452000000      0.698656000000
 C         6.693807000000     -0.033532000000     -0.120279000000
 O         8.092554000000      0.227882000000      0.002014000000
 C         6.300904000000     -1.372586000000      0.541049000000
 N         5.415529000000     -5.708633000000     -2.123568000000
 O         0.852281000000     -0.067067000000      1.499681000000
 O         3.068565000000      2.140565000000     -1.931856000000
 O        -0.876349000000      3.123812000000      0.618030000000
 C         6.485622000000     -5.291782000000     -1.423716000000
 O         1.680677000000      1.968285000000      2.934093000000
 O         1.509750000000      0.142744000000     -1.325387000000
 O        -1.245611000000      0.911986000000     -0.658874000000
 N         6.644220000000     -4.155205000000     -0.735722000000
 O         2.217692000000      1.878113000000      0.453940000000
 O        -1.816907000000      3.148997000000     -1.809136000000
 C         5.547854000000     -3.379647000000     -0.801491000000
 C         4.371435000000     -3.674611000000     -1.493618000000
 C         4.327296000000     -4.906577000000     -2.174183000000
 N         3.252644000000     -5.290917000000     -2.903346000000
 N         3.445719000000     -2.652194000000     -1.356568000000
 C         4.048362000000     -1.767427000000     -0.593228000000
 N         5.325432000000     -2.145594000000     -0.218949000000
 H         4.382768000000      0.229453000000      3.754478000000
 H         6.526205000000      0.684807000000      2.680374000000
 H         4.870618000000      1.108281000000      0.172172000000
 H         7.395058000000      2.194491000000      0.739599000000
 H         6.483038000000     -0.030460000000     -1.189642000000
 H         8.389855000000      0.059424000000      0.914519000000
 H         7.177580000000     -2.014409000000      0.644244000000
 H         7.331294000000     -5.973255000000     -1.416917000000
 H         2.369954000000     -4.818194000000     -2.748576000000
 H         3.198709000000     -6.259204000000     -3.197892000000
 H         4.320665000000      1.775193000000      2.871944000000
 H         3.613816000000     -0.839911000000     -0.257741000000
 Mg       -0.029581000000     -0.579522000000     -0.238749000000
 C         0.214226000000     -4.936181000000     -0.158154000000
 H         0.595846000000     -5.041862000000     -1.180025000000
 H         0.720711000000     -5.651210000000      0.494092000000
 H        -0.859837000000     -5.147140000000     -0.177283000000
 C         6.310049000000      6.013245000000      0.704176000000
 H         6.654588000000      6.912565000000      1.214900000000
 H         6.651894000000      5.137283000000      1.264113000000
 H         6.736982000000      5.986216000000     -0.303588000000
 C        -4.148947000000     -4.356238000000      2.483744000000
 H        -4.664747000000     -4.854839000000      3.308748000000
 H        -4.016474000000     -5.068511000000      1.661404000000
 H        -3.152562000000     -4.043839000000      2.814272000000
 H        -9.286920000000      3.480305000000     -0.235298000000
 H       -10.465349000000     -0.731986000000     -1.563480000000
 O         0.623028000000      2.562668000000     -1.411821000000
102
ATP, IM2
 C         8.695889000000     -2.800632000000     -0.900780000000
 C         9.125021000000     -1.454707000000     -1.435829000000
 O         9.229252000000     -1.252922000000     -2.668068000000
 C         7.697215000000     -2.808731000000      0.286135000000
 C         6.389009000000     -2.106559000000      0.057654000000
 C         5.210013000000     -2.546189000000     -0.484127000000
 N         6.144538000000     -0.799887000000      0.463612000000
 C         4.880593000000     -0.470385000000      0.180340000000
 N         4.280530000000     -1.515019000000     -0.399841000000
 H         8.264312000000     -3.351624000000     -1.740952000000
 H         8.163917000000     -2.395763000000      1.187523000000
 H         7.480160000000     -3.857912000000      0.509973000000
 H         4.955046000000     -3.506943000000     -0.905365000000
 H         4.419366000000      0.481856000000      0.389659000000
 H         6.823650000000     -0.169936000000      0.933751000000
 N         9.428299000000     -0.505032000000     -0.538318000000
 C         9.696047000000      0.865201000000     -0.946112000000
 C         9.692534000000      1.825079000000      0.254885000000
 C         8.332731000000      1.857835000000      0.958034000000
 O         8.039290000000      0.845650000000      1.684829000000
 O         7.560843000000      2.843052000000      0.766637000000
 H         8.939196000000      1.176572000000     -1.675956000000
 H         9.949064000000      2.822854000000     -0.110766000000
 H        10.456967000000      1.510613000000      0.975388000000
 H         9.217854000000     -0.654250000000      0.442822000000
 C         3.981669000000      3.049870000000      2.562298000000
 N         5.088841000000      2.325518000000      2.331496000000
 O         2.979488000000      2.561866000000      3.137576000000
 H         5.092553000000      1.347026000000      2.601118000000
 H         5.898786000000      2.662733000000      1.801088000000
 C        -0.670532000000      3.380340000000     -0.257808000000
 N        -1.810648000000      3.103272000000      0.369540000000
 O         0.164203000000      2.473599000000     -0.551490000000
 H        -2.048303000000      2.138254000000      0.589127000000
 H        -2.517863000000      3.815834000000      0.508216000000
 N        -4.742712000000     -6.335650000000      0.012401000000
 C        -4.134566000000     -5.260547000000     -0.510700000000
 N        -2.975406000000     -5.410010000000     -1.183338000000
 N        -4.687978000000     -4.050327000000     -0.414011000000
 H        -4.290250000000     -7.233471000000     -0.109702000000
 H        -2.364476000000     -4.590883000000     -1.328265000000
 H        -2.512436000000     -6.310243000000     -1.131736000000
 H        -5.504825000000     -3.877182000000      0.162852000000
 H        -4.197444000000     -3.219708000000     -0.782391000000
 P        -1.775989000000     -0.939172000000      1.792283000000
 P        -1.866239000000     -1.864052000000     -1.093106000000
 P         2.520595000000     -1.624626000000     -0.910493000000
 C        -4.296734000000     -0.678508000000      2.675885000000
 O        -3.275486000000     -0.299247000000      1.732238000000
 C        -5.638192000000     -0.297219000000      2.090080000000
 O        -5.640826000000      1.110330000000      1.753063000000
 C        -6.001999000000     -1.030686000000      0.789393000000
 O        -6.611434000000     -2.295459000000      1.001154000000
 C        -6.883239000000     -0.005677000000      0.048194000000
 O        -8.258401000000     -0.104549000000      0.420896000000
 C        -6.276380000000      1.342437000000      0.491647000000
 N        -4.725200000000      5.742350000000     -1.666034000000
 O        -0.832094000000      0.211556000000      1.410942000000
 O        -3.364513000000     -1.733924000000     -1.396136000000
 O         1.996705000000     -2.793689000000     -0.087358000000
 C        -5.549615000000      5.485623000000     -0.636528000000
 O        -1.540509000000     -1.655129000000      3.099638000000
 O        -1.058285000000     -0.581282000000     -1.428565000000
 O         2.019864000000     -0.225902000000     -0.453688000000
 N        -5.887120000000      4.301254000000     -0.113826000000
 O        -1.762328000000     -2.043300000000      0.602288000000
 O         2.598948000000     -1.810607000000     -2.420867000000
 C        -5.258172000000      3.289353000000     -0.734815000000
 C        -4.357980000000      3.402106000000     -1.797352000000
 C        -4.122187000000      4.702864000000     -2.288077000000
 N        -3.372157000000      4.951330000000     -3.391490000000
 N        -3.882967000000      2.151852000000     -2.171100000000
 C        -4.482787000000      1.313552000000     -1.353010000000
 N        -5.350313000000      1.934263000000     -0.469036000000
 H        -4.121230000000     -0.154416000000      3.620623000000
 H        -6.411984000000     -0.487126000000      2.847025000000
 H        -5.099165000000     -1.219431000000      0.206800000000
 H        -7.506758000000     -2.152871000000      1.358812000000
 H        -6.862328000000     -0.138556000000     -1.033477000000
 H        -8.372059000000      0.124922000000      1.361207000000
 H        -7.065216000000      2.082077000000      0.635166000000
 H        -6.003190000000      6.357209000000     -0.173805000000
 H        -2.740134000000      4.228279000000     -3.714688000000
 H        -3.069248000000      5.906478000000     -3.545737000000
 H        -4.286008000000     -1.758542000000      2.857873000000
 H        -4.319151000000      0.243311000000     -1.350592000000
 Mg        0.181058000000      0.471241000000     -0.296112000000
 C        -0.361593000000      4.813477000000     -0.596833000000
 H        -0.125016000000      4.880192000000     -1.663501000000
 H        -1.190106000000      5.485454000000     -0.361100000000
 H         0.528904000000      5.116594000000     -0.034437000000
 C        -6.071961000000     -6.309230000000      0.615588000000
 H        -6.336778000000     -7.331632000000      0.885776000000
 H        -6.082589000000     -5.694686000000      1.522220000000
 H        -6.817869000000     -5.924717000000     -0.088713000000
 C         3.982687000000      4.494630000000      2.120185000000
 H         4.904481000000      4.783871000000      1.607902000000
 H         3.129572000000      4.658613000000      1.452685000000
 H         3.844339000000      5.130490000000      3.001504000000
 H         9.597685000000     -3.342011000000     -0.586740000000
 H        10.669380000000      0.918637000000     -1.446175000000
 O        -1.226940000000     -3.164332000000     -1.589637000000
102
ATP, TS1
 C         8.708523000000     -2.812480000000     -0.612546000000
 C         9.253497000000     -1.488368000000     -1.151634000000
 O         9.539497000000     -1.369870000000     -2.367043000000
 C         7.578254000000     -2.732509000000      0.438620000000
 C         6.320603000000     -2.073931000000     -0.042242000000
 C         5.198731000000     -2.583053000000     -0.657904000000
 N         6.074759000000     -0.716272000000      0.076689000000
 C         4.845977000000     -0.464712000000     -0.443824000000
 N         4.287248000000     -1.572739000000     -0.906839000000
 H         8.364163000000     -3.381056000000     -1.480668000000
 H         7.932548000000     -2.233505000000      1.348812000000
 H         7.336431000000     -3.760461000000      0.728709000000
 H         4.990414000000     -3.611570000000     -0.921883000000
 H         4.402484000000      0.520457000000     -0.471203000000
 H         6.677467000000     -0.043569000000      0.567217000000
 N         9.461084000000     -0.483818000000     -0.280452000000
 C         9.834953000000      0.879059000000     -0.695147000000
 C         9.731023000000      1.861483000000      0.481797000000
 C         8.322291000000      1.947987000000      1.086100000000
 O         7.871049000000      0.893262000000      1.647312000000
 O         7.679505000000      3.037723000000      1.004937000000
 H         9.177015000000      1.195266000000     -1.513625000000
 H        10.045653000000      2.846990000000      0.128419000000
 H        10.420486000000      1.547509000000      1.275876000000
 H         9.065161000000     -0.555674000000      0.652522000000
 C         3.839199000000      3.195656000000      2.102578000000
 N         4.874311000000      2.372940000000      1.869642000000
 O         2.658189000000      2.778930000000      2.166504000000
 H         4.681742000000      1.391361000000      1.702350000000
 H         5.829377000000      2.700394000000      1.693788000000
 C        -0.368597000000      3.524767000000      0.084780000000
 N        -1.089170000000      3.243398000000      1.166890000000
 O         0.119558000000      2.604438000000     -0.639911000000
 H        -1.266460000000      2.270952000000      1.418702000000
 H        -1.481315000000      3.978654000000      1.742620000000
 N        -4.698681000000     -6.186507000000      0.354972000000
 C        -4.183754000000     -5.235164000000     -0.432032000000
 N        -3.073256000000     -5.490906000000     -1.158438000000
 N        -4.781387000000     -4.047877000000     -0.574041000000
 H        -4.231055000000     -7.085417000000      0.363872000000
 H        -2.577772000000     -4.688686000000     -1.542462000000
 H        -2.518082000000     -6.307442000000     -0.930842000000
 H        -5.482226000000     -3.723106000000      0.090754000000
 H        -4.237001000000     -3.320342000000     -1.053044000000
 P        -1.838937000000     -0.945971000000      1.641097000000
 P        -1.732118000000     -1.854721000000     -1.217512000000
 P         1.783645000000     -2.082054000000     -1.002505000000
 C        -4.194205000000     -0.551557000000      2.928974000000
 O        -3.120755000000     -0.063312000000      2.101880000000
 C        -5.518623000000     -0.268907000000      2.244131000000
 O        -5.589286000000      1.133634000000      1.896750000000
 C        -5.747299000000     -1.036354000000      0.931798000000
 O        -6.337509000000     -2.312891000000      1.134672000000
 C        -6.599655000000     -0.062850000000      0.090643000000
 O        -7.999545000000     -0.257018000000      0.294793000000
 C        -6.142702000000      1.324936000000      0.594228000000
 N        -5.175334000000      5.621177000000     -2.084596000000
 O        -0.803941000000      0.101520000000      1.204379000000
 O        -2.844880000000     -2.535168000000     -2.012618000000
 C        -6.179483000000      5.284963000000     -1.256237000000
 O        -1.448876000000     -1.950134000000      2.697380000000
 O        -1.428548000000     -0.395803000000     -1.650895000000
 O         1.519029000000     -0.573768000000     -0.925480000000
 N        -6.354487000000      4.146955000000     -0.575088000000
 O        -2.417601000000     -1.717106000000      0.327534000000
 O         1.984468000000     -2.709419000000     -2.358752000000
 C        -5.353994000000      3.277616000000     -0.796613000000
 C        -4.247982000000      3.487240000000     -1.624216000000
 C        -4.182348000000      4.726602000000     -2.293352000000
 N        -3.193590000000      5.035554000000     -3.170999000000
 N        -3.416193000000      2.376974000000     -1.622822000000
 C        -4.004997000000      1.526054000000     -0.811161000000
 N        -5.189318000000      2.005132000000     -0.277376000000
 H        -4.135454000000     -0.022949000000      3.884798000000
 H        -6.329098000000     -0.505816000000      2.947263000000
 H        -4.796869000000     -1.214919000000      0.425938000000
 H        -7.286115000000     -2.190496000000      1.323984000000
 H        -6.436789000000     -0.184898000000     -0.980203000000
 H        -8.240561000000     -0.024592000000      1.209856000000
 H        -7.000189000000      1.995578000000      0.667019000000
 H        -6.947933000000      6.041120000000     -1.124919000000
 H        -2.331255000000      4.504724000000     -3.121812000000
 H        -3.097153000000      6.008479000000     -3.439586000000
 H        -4.103831000000     -1.627083000000      3.113082000000
 H        -3.628104000000      0.545175000000     -0.567675000000
 Mg       -0.055018000000      0.591442000000     -0.596052000000
 C        -0.150299000000      4.970163000000     -0.285664000000
 H        -0.654468000000      5.156022000000     -1.241647000000
 H        -0.539471000000      5.656392000000      0.469598000000
 H         0.921183000000      5.141254000000     -0.428728000000
 C        -5.983427000000     -6.076725000000      1.044959000000
 H        -6.175810000000     -7.027289000000      1.542473000000
 H        -5.957012000000     -5.284016000000      1.799266000000
 H        -6.793644000000     -5.873663000000      0.336445000000
 C         4.154883000000      4.655212000000      2.316657000000
 H         3.544089000000      5.254717000000      1.633372000000
 H         3.873123000000      4.926850000000      3.340367000000
 H         5.211399000000      4.890814000000      2.162397000000
 H         9.555734000000     -3.359413000000     -0.177624000000
 H        10.859982000000      0.874679000000     -1.079068000000
 O        -0.453594000000     -2.695675000000     -1.031510000000
 O         1.968899000000     -2.851391000000      0.280439000000
109
probe N, IM1 
 C         8.572555000000     -2.587006000000     -0.658390000000
 C         9.239138000000     -1.284263000000     -1.048055000000
 O         9.798787000000     -1.144880000000     -2.160882000000
 C         7.165746000000     -2.451975000000     -0.021198000000
 C         6.206692000000     -1.638318000000     -0.840217000000
 C         5.551093000000     -1.894020000000     -2.026861000000
 N         5.835862000000     -0.349757000000     -0.506969000000
 C         4.996128000000      0.109786000000     -1.470986000000
 N         4.804046000000     -0.795166000000     -2.421915000000
 H         8.505166000000     -3.190958000000     -1.567402000000
 H         7.234040000000     -2.027851000000      0.986554000000
 H         6.766257000000     -3.464221000000      0.104767000000
 H         5.580110000000     -2.801424000000     -2.615607000000
 H         4.560930000000      1.098928000000     -1.440419000000
 H         6.188224000000      0.175599000000      0.301080000000
 N         9.219574000000     -0.298722000000     -0.136282000000
 C         9.591882000000      1.069443000000     -0.479677000000
 C         9.293617000000      2.031052000000      0.683517000000
 C         7.813100000000      2.052412000000      1.087824000000
 O         7.334456000000      0.978485000000      1.587823000000
 O         7.138015000000      3.109121000000      0.900472000000
 H         9.041786000000      1.381623000000     -1.376810000000
 H         9.611300000000      3.033785000000      0.386165000000
 H         9.881990000000      1.730354000000      1.559582000000
 H         8.604368000000     -0.385648000000      0.669179000000
 C         3.348428000000      3.357773000000      1.952690000000
 N         4.248919000000      2.608288000000      1.297297000000
 O         2.122770000000      3.092151000000      1.933966000000
 H         3.925290000000      1.798255000000      0.777779000000
 H         5.253503000000      2.818819000000      1.274351000000
 C        -0.768788000000      3.621979000000      0.293938000000
 N        -1.539519000000      3.327080000000      1.335420000000
 O        -0.296451000000      2.727650000000     -0.466948000000
 H        -1.754177000000      2.354300000000      1.548554000000
 H        -1.904423000000      4.053252000000      1.939946000000
 N        -4.789981000000     -6.263158000000      0.319125000000
 C        -4.036036000000     -5.421816000000     -0.393611000000
 N        -2.760666000000     -5.736469000000     -0.685354000000
 N        -4.562445000000     -4.289479000000     -0.888036000000
 H        -4.360948000000     -7.122523000000      0.641659000000
 H        -2.150989000000     -4.981121000000     -0.994796000000
 H        -2.336715000000     -6.549593000000     -0.254580000000
 H        -5.356792000000     -3.856102000000     -0.413189000000
 H        -3.885032000000     -3.631297000000     -1.277644000000
 P        -1.977252000000     -0.905595000000      1.844558000000
 P        -1.549899000000     -1.968748000000     -0.880555000000
 P         1.381000000000     -1.637673000000     -1.225708000000
 C        -4.518185000000     -0.769248000000      2.710315000000
 O        -3.413822000000     -0.174009000000      1.988835000000
 C        -5.785669000000     -0.541300000000      1.914943000000
 O        -5.941880000000      0.873498000000      1.659122000000
 C        -5.818512000000     -1.222334000000      0.535757000000
 O        -6.324228000000     -2.548100000000      0.586086000000
 C        -6.671317000000     -0.257416000000     -0.313794000000
 O        -8.060563000000     -0.582730000000     -0.246942000000
 C        -6.378156000000      1.118978000000      0.320852000000
 N        -5.498159000000      5.714792000000     -1.808934000000
 O        -1.029296000000      0.177431000000      1.329216000000
 O        -2.128087000000     -3.093499000000     -1.693395000000
 C        -6.525493000000      5.238124000000     -1.085823000000
 O        -1.615696000000     -1.696254000000      3.069778000000
 O        -1.646328000000     -0.546883000000     -1.434668000000
 O         1.222758000000     -0.110352000000     -1.096347000000
 N        -6.669880000000      4.024780000000     -0.541824000000
 O        -2.232977000000     -1.999777000000      0.608015000000
 O         1.563235000000     -2.236198000000     -2.595995000000
 C        -5.608166000000      3.240175000000     -0.792277000000
 C        -4.469809000000      3.595260000000     -1.520291000000
 C        -4.441951000000      4.903817000000     -2.047888000000
 N        -3.427745000000      5.366087000000     -2.821161000000
 N        -3.577758000000      2.532671000000     -1.582428000000
 C        -4.162987000000      1.570108000000     -0.903238000000
 N        -5.403642000000      1.928425000000     -0.402221000000
 H        -4.575633000000     -0.282776000000      3.687837000000
 H        -6.636823000000     -0.895270000000      2.512421000000
 H        -4.810050000000     -1.286891000000      0.120119000000
 H        -7.298555000000     -2.502061000000      0.578933000000
 H        -6.410423000000     -0.288133000000     -1.371623000000
 H        -8.404117000000     -0.425583000000      0.651641000000
 H        -7.289418000000      1.717888000000      0.350636000000
 H        -7.343817000000      5.933477000000     -0.923691000000
 H        -2.537390000000      4.882921000000     -2.781546000000
 H        -3.381912000000      6.365724000000     -2.984112000000
 H        -4.370101000000     -1.844352000000      2.852656000000
 H        -3.740769000000      0.588913000000     -0.740682000000
 Mg       -0.444872000000      0.775644000000     -0.503190000000
 C        -0.448564000000      5.048674000000     -0.007565000000
 H        -0.836680000000      5.283553000000     -1.005402000000
 H        -0.875292000000      5.742803000000      0.720230000000
 H         0.639833000000      5.164641000000     -0.033558000000
 C        -6.228933000000     -6.092733000000      0.494926000000
 H        -6.611968000000     -6.981390000000      0.997097000000
 H        -6.451926000000     -5.217837000000      1.113032000000
 H        -6.730435000000     -5.987351000000     -0.472791000000
 C         3.864163000000      4.547392000000      2.732166000000
 H         3.598923000000      4.415552000000      3.786927000000
 H         4.946424000000      4.677635000000      2.646311000000
 H         3.359653000000      5.450188000000      2.371434000000
 H         9.230065000000     -3.119316000000      0.041542000000
 H        10.658978000000      1.112435000000     -0.718829000000
 O         0.011013000000     -2.284678000000     -0.501845000000
 C         2.755515000000     -1.433901000000      1.082217000000
 H         3.078343000000     -0.405082000000      0.873296000000
 H         1.796434000000     -1.367877000000      1.607921000000
 C         3.748910000000     -2.080510000000      1.939285000000
 C         4.599404000000     -2.602533000000      2.624417000000
 H         5.350220000000     -3.064263000000      3.232621000000
 N         2.553237000000     -2.207822000000     -0.163302000000
 H         3.433912000000     -2.353476000000     -0.659845000000
109
probe N, IM2 
 C         8.566885000000     -2.598294000000     -1.286447000000
 C         8.974293000000     -1.228313000000     -1.779536000000
 O         9.024712000000     -0.971438000000     -3.004519000000
 C         7.570352000000     -2.648372000000     -0.098597000000
 C         6.258454000000     -1.951994000000     -0.307897000000
 C         5.039331000000     -2.434987000000     -0.693730000000
 N         6.065671000000     -0.593697000000     -0.071028000000
 C         4.790693000000     -0.274927000000     -0.280993000000
 N         4.132828000000     -1.373803000000     -0.682770000000
 H         8.139783000000     -3.129305000000     -2.141315000000
 H         8.035795000000     -2.253646000000      0.812077000000
 H         7.356226000000     -3.703085000000      0.098415000000
 H         4.738483000000     -3.435447000000     -0.964901000000
 H         4.353451000000      0.701782000000     -0.143678000000
 H         6.762655000000      0.044745000000      0.363168000000
 N         9.310335000000     -0.316991000000     -0.852932000000
 C         9.528879000000      1.077191000000     -1.210361000000
 C         9.574290000000      1.991062000000      0.024869000000
 C         8.255713000000      2.024727000000      0.804734000000
 O         7.880813000000      0.924773000000      1.343589000000
 O         7.603963000000      3.106022000000      0.880005000000
 H         8.729282000000      1.402715000000     -1.886997000000
 H         9.831838000000      2.999004000000     -0.310744000000
 H        10.364515000000      1.645783000000      0.704027000000
 H         9.123903000000     -0.506575000000      0.126031000000
 C         3.782009000000      3.022036000000      2.251664000000
 N         4.926745000000      2.334873000000      2.097835000000
 O         2.703848000000      2.449410000000      2.538132000000
 H         4.898458000000      1.323735000000      2.191583000000
 H         5.799173000000      2.750442000000      1.760811000000
 C        -0.834874000000      3.452641000000     -0.225032000000
 N        -1.894582000000      3.139748000000      0.514391000000
 O        -0.039211000000      2.565743000000     -0.659323000000
 H        -2.094991000000      2.163552000000      0.724846000000
 H        -2.575517000000      3.842628000000      0.776953000000
 N        -4.805510000000     -6.336131000000     -0.234846000000
 C        -4.208591000000     -5.251180000000     -0.750025000000
 N        -3.053336000000     -5.384376000000     -1.433158000000
 N        -4.770251000000     -4.047233000000     -0.633155000000
 H        -4.354128000000     -7.231136000000     -0.379332000000
 H        -2.449843000000     -4.557148000000     -1.564492000000
 H        -2.582339000000     -6.280991000000     -1.390607000000
 H        -5.586877000000     -3.888098000000     -0.051908000000
 H        -4.290610000000     -3.204924000000     -0.989809000000
 P        -1.862620000000     -0.930737000000      1.637281000000
 P        -1.995833000000     -1.817297000000     -1.264043000000
 P         2.346666000000     -1.566599000000     -0.762826000000
 C        -4.378611000000     -0.832372000000      2.568250000000
 O        -3.376575000000     -0.328480000000      1.664004000000
 C        -5.733738000000     -0.425705000000      2.030166000000
 O        -5.764983000000      1.006488000000      1.821000000000
 C        -6.098440000000     -1.049638000000      0.672346000000
 O        -6.700118000000     -2.331070000000      0.779780000000
 C        -6.986843000000      0.029781000000      0.020907000000
 O        -8.361731000000     -0.105347000000      0.382014000000
 C        -6.381058000000      1.338617000000      0.573658000000
 N        -5.078815000000      5.820548000000     -1.580909000000
 O        -0.971745000000      0.255617000000      1.236397000000
 O        -3.496543000000     -1.692432000000     -1.554578000000
 C        -5.879739000000      5.520986000000     -0.545108000000
 O        -1.542290000000     -1.666014000000      2.915249000000
 O        -1.201633000000     -0.526496000000     -1.598930000000
 O         1.854348000000     -0.121152000000     -0.834735000000
 N        -6.130302000000      4.324139000000     -0.002249000000
 O        -1.875953000000     -2.012077000000      0.427376000000
 O         2.112593000000     -2.566732000000     -1.857311000000
 C        -5.429910000000      3.350127000000     -0.608772000000
 C        -4.535457000000      3.510571000000     -1.669384000000
 C        -4.398860000000      4.817431000000     -2.186437000000
 N        -3.624277000000      5.111624000000     -3.252667000000
 N        -3.988055000000      2.288209000000     -2.037608000000
 C        -4.542431000000      1.419387000000     -1.219650000000
 N        -5.442622000000      1.992481000000     -0.335858000000
 H        -4.208782000000     -0.404188000000      3.560984000000
 H        -6.496220000000     -0.695748000000      2.773702000000
 H        -5.198349000000     -1.187485000000      0.070768000000
 H        -7.592180000000     -2.228245000000      1.157686000000
 H        -6.965610000000     -0.008852000000     -1.068289000000
 H        -8.475980000000     -0.001481000000      1.344432000000
 H        -7.167570000000      2.069897000000      0.762305000000
 H        -6.396758000000      6.364574000000     -0.097041000000
 H        -3.214380000000      4.368622000000     -3.803602000000
 H        -3.669692000000      6.037401000000     -3.659871000000
 H        -4.338319000000     -1.925084000000      2.636451000000
 H        -4.330764000000      0.358051000000     -1.222455000000
 Mg        0.002428000000      0.565142000000     -0.482981000000
 C        -0.559556000000      4.900190000000     -0.522207000000
 H        -0.392070000000      5.016569000000     -1.597279000000
 H        -1.374022000000      5.553990000000     -0.201942000000
 H         0.363201000000      5.186591000000     -0.004033000000
 C        -6.133027000000     -6.321648000000      0.371089000000
 H        -6.390803000000     -7.346990000000      0.637075000000
 H        -6.145202000000     -5.712162000000      1.281071000000
 H        -6.883667000000     -5.938323000000     -0.328946000000
 C         3.838931000000      4.525391000000      2.098778000000
 H         4.816958000000      4.883024000000      1.764950000000
 H         3.070542000000      4.838487000000      1.384093000000
 H         3.601458000000      4.981606000000      3.066485000000
 H         9.474670000000     -3.136921000000     -0.986304000000
 H        10.472692000000      1.171747000000     -1.758186000000
 O        -1.348481000000     -3.106898000000     -1.777437000000
 C         2.036339000000     -1.395645000000      1.957042000000
 H         1.691339000000     -0.376996000000      1.758116000000
 H         1.353026000000     -1.815877000000      2.701168000000
 C         3.402971000000     -1.357398000000      2.500015000000
 C         4.536756000000     -1.337168000000      2.924944000000
 H         5.542042000000     -1.313682000000      3.293240000000
 N         1.899746000000     -2.186374000000      0.720487000000
 H         2.133165000000     -3.170201000000      0.840738000000
109
probe N, TS1 
 C         8.515583000000     -2.431026000000     -1.339175000000
 C         9.015776000000     -1.050158000000     -1.765040000000
 O         9.259901000000     -0.814878000000     -2.972506000000
 C         7.497251000000     -2.498697000000     -0.176652000000
 C         6.163934000000     -1.849279000000     -0.417318000000
 C         4.996882000000     -2.353308000000     -0.940926000000
 N         5.860416000000     -0.545412000000     -0.052526000000
 C         4.563055000000     -0.306922000000     -0.338943000000
 N         4.008919000000     -1.382759000000     -0.888494000000
 H         8.087500000000     -2.893564000000     -2.232818000000
 H         7.935831000000     -2.092972000000      0.742328000000
 H         7.315464000000     -3.560507000000      0.020282000000
 H         4.797571000000     -3.342487000000     -1.328127000000
 H         4.058797000000      0.627685000000     -0.147603000000
 H         6.497542000000      0.106109000000      0.432035000000
 N         9.233398000000     -0.126617000000     -0.811686000000
 C         9.581056000000      1.272468000000     -1.108805000000
 C         9.484891000000      2.143736000000      0.153821000000
 C         8.088768000000      2.114192000000      0.787560000000
 O         7.749486000000      1.028438000000      1.371631000000
 O         7.340696000000      3.131952000000      0.692118000000
 H         8.902629000000      1.649499000000     -1.883128000000
 H         9.750297000000      3.167594000000     -0.122546000000
 H        10.208824000000      1.786439000000      0.896161000000
 H         8.894776000000     -0.300982000000      0.129725000000
 C         3.740225000000      3.158418000000      2.416958000000
 N         4.791866000000      2.398825000000      2.071704000000
 O         2.654173000000      2.656298000000      2.794734000000
 H         4.681652000000      1.389903000000      2.076139000000
 H         5.656904000000      2.773096000000      1.667875000000
 C        -0.612248000000      3.658681000000      0.174033000000
 N        -1.389222000000      3.279451000000      1.183549000000
 O        -0.012466000000      2.806341000000     -0.552101000000
 H        -1.527310000000      2.285170000000      1.369003000000
 H        -1.878202000000      3.960625000000      1.751905000000
 N        -4.684517000000     -6.178146000000     -0.101841000000
 C        -4.035957000000     -5.221840000000     -0.777105000000
 N        -2.803800000000     -5.452909000000     -1.266785000000
 N        -4.615256000000     -4.040367000000     -1.039257000000
 H        -4.205796000000     -7.062636000000      0.019295000000
 H        -2.264707000000     -4.647690000000     -1.587881000000
 H        -2.306872000000     -6.297052000000     -1.009929000000
 H        -5.386017000000     -3.703270000000     -0.459418000000
 H        -3.995621000000     -3.316959000000     -1.410250000000
 P        -1.903145000000     -0.889445000000      1.488793000000
 P        -1.417602000000     -1.767245000000     -1.285923000000
 P         1.903373000000     -1.826730000000     -0.944238000000
 C        -4.339238000000     -0.763489000000      2.650549000000
 O        -3.288807000000     -0.150166000000      1.873660000000
 C        -5.663887000000     -0.511194000000      1.957064000000
 O        -5.821819000000      0.910003000000      1.736002000000
 C        -5.801501000000     -1.167733000000      0.573297000000
 O        -6.337375000000     -2.482456000000      0.637515000000
 C        -6.677666000000     -0.172200000000     -0.214085000000
 O        -8.067990000000     -0.474672000000     -0.087583000000
 C        -6.329775000000      1.185989000000      0.431306000000
 N        -5.584620000000      5.754536000000     -1.800704000000
 O        -0.943973000000      0.253438000000      1.122515000000
 O        -2.236336000000     -2.682669000000     -2.183484000000
 C        -6.571215000000      5.282463000000     -1.020330000000
 O        -1.476234000000     -1.877811000000      2.542937000000
 O        -1.254606000000     -0.304461000000     -1.766857000000
 O         1.592126000000     -0.324614000000     -0.931390000000
 N        -6.677869000000      4.077821000000     -0.449466000000
 O        -2.333754000000     -1.678215000000      0.120747000000
 O         2.109431000000     -2.727538000000     -2.134890000000
 C        -5.622082000000      3.297927000000     -0.737469000000
 C        -4.523490000000      3.648939000000     -1.525646000000
 C        -4.534240000000      4.947840000000     -2.077159000000
 N        -3.565124000000      5.404845000000     -2.908766000000
 N        -3.626627000000      2.591738000000     -1.613791000000
 C        -4.172120000000      1.636067000000     -0.892763000000
 N        -5.387735000000      1.995294000000     -0.334897000000
 H        -4.327615000000     -0.304623000000      3.643264000000
 H        -6.473118000000     -0.865486000000      2.609413000000
 H        -4.822890000000     -1.248103000000      0.095145000000
 H        -7.310349000000     -2.412783000000      0.657617000000
 H        -6.467044000000     -0.185785000000     -1.283455000000
 H        -8.367131000000     -0.312910000000      0.825779000000
 H        -7.228705000000      1.797082000000      0.523950000000
 H        -7.387010000000      5.973771000000     -0.830485000000
 H        -2.669843000000      4.929301000000     -2.909231000000
 H        -3.537916000000      6.401407000000     -3.093054000000
 H        -4.183782000000     -1.842080000000      2.754580000000
 H        -3.740796000000      0.658232000000     -0.734366000000
 Mg       -0.032893000000      0.784618000000     -0.596254000000
 C        -0.454396000000      5.131568000000     -0.108871000000
 H        -0.879248000000      5.336828000000     -1.098643000000
 H        -0.953174000000      5.755072000000      0.636349000000
 H         0.612930000000      5.372469000000     -0.142108000000
 C        -6.080883000000     -6.092516000000      0.335215000000
 H        -6.351925000000     -7.057023000000      0.764298000000
 H        -6.206793000000     -5.317381000000      1.097190000000
 H        -6.742414000000     -5.878063000000     -0.510527000000
 C         3.915307000000      4.657522000000      2.358683000000
 H         3.128747000000      5.080080000000      1.724078000000
 H         3.784889000000      5.064402000000      3.367595000000
 H         4.893493000000      4.957938000000      1.973357000000
 H         9.398869000000     -3.019832000000     -1.059070000000
 H        10.598461000000      1.319333000000     -1.510049000000
 O        -0.061052000000     -2.368770000000     -0.807179000000
 C         2.042664000000     -1.585670000000      1.731634000000
 H         2.883265000000     -0.874786000000      1.710032000000
 H         1.125292000000     -0.996218000000      1.662423000000
 C         2.065440000000     -2.307392000000      3.003863000000
 C         2.101136000000     -2.900497000000      4.058787000000
 H         2.124622000000     -3.425272000000      4.992029000000
 N         2.082990000000     -2.528372000000      0.593353000000
 H         2.940684000000     -3.078287000000      0.621820000000
108
probe O, IM1
 C         8.417928000000     -2.732245000000     -0.810625000000
 C         9.127117000000     -1.424595000000     -1.180383000000
 O         9.703204000000     -1.302325000000     -2.287364000000
 C         7.019613000000     -2.554763000000     -0.167772000000
 C         6.103791000000     -1.665242000000     -0.959424000000
 C         5.494110000000     -1.812552000000     -2.187401000000
 N         5.741270000000     -0.399692000000     -0.540818000000
 C         4.949771000000      0.150873000000     -1.496387000000
 N         4.782569000000     -0.672451000000     -2.523451000000
 H         8.330609000000     -3.305329000000     -1.737272000000
 H         7.110439000000     -2.163407000000      0.851923000000
 H         6.573562000000     -3.551113000000     -0.071418000000
 H         5.529967000000     -2.672070000000     -2.843753000000
 H         4.533007000000      1.144105000000     -1.404177000000
 H         6.069066000000      0.056744000000      0.315803000000
 N         9.125741000000     -0.428092000000     -0.274405000000
 C         9.559188000000      0.948652000000     -0.580171000000
 C         9.268786000000      1.882212000000      0.607437000000
 C         7.787798000000      1.900449000000      1.015721000000
 O         7.327509000000      0.842634000000      1.562552000000
 O         7.094995000000      2.936563000000      0.781364000000
 H         9.033441000000      1.297851000000     -1.477314000000
 H         9.591459000000      2.889574000000      0.331301000000
 H         9.857897000000      1.556177000000      1.473244000000
 H         8.519789000000     -0.510326000000      0.538854000000
 C         3.329930000000      3.226822000000      2.015796000000
 N         4.211501000000      2.444559000000      1.373860000000
 O         2.114162000000      2.928073000000      2.096930000000
 H         3.884810000000      1.575119000000      0.962876000000
 H         5.208345000000      2.668236000000      1.280324000000
 C        -0.696907000000      3.595118000000      0.291897000000
 N        -1.441821000000      3.253384000000      1.336813000000
 O        -0.220605000000      2.731877000000     -0.505145000000
 H        -1.617337000000      2.267802000000      1.533690000000
 H        -1.805697000000      3.956356000000      1.968664000000
 N        -4.858666000000     -6.241045000000      0.341191000000
 C        -4.034817000000     -5.441279000000     -0.342073000000
 N        -2.746047000000     -5.783443000000     -0.517175000000
 N        -4.501729000000     -4.322713000000     -0.923643000000
 H        -4.468957000000     -7.086273000000      0.742193000000
 H        -2.099289000000     -5.053298000000     -0.811286000000
 H        -2.372652000000     -6.594996000000     -0.039565000000
 H        -5.305561000000     -3.849403000000     -0.504627000000
 H        -3.783514000000     -3.696439000000     -1.290961000000
 P        -1.978206000000     -0.831391000000      1.807533000000
 P        -1.464745000000     -2.018120000000     -0.835156000000
 P         1.492694000000     -1.672952000000     -0.947806000000
 C        -4.531492000000     -0.786119000000      2.666311000000
 O        -3.435590000000     -0.156578000000      1.964114000000
 C        -5.791814000000     -0.569673000000      1.854579000000
 O        -5.962022000000      0.844932000000      1.603812000000
 C        -5.793030000000     -1.242882000000      0.470991000000
 O        -6.289118000000     -2.572530000000      0.504220000000
 C        -6.635677000000     -0.280597000000     -0.391127000000
 O        -8.023559000000     -0.616184000000     -0.357443000000
 C        -6.364618000000      1.094275000000      0.255882000000
 N        -5.509378000000      5.678432000000     -1.901138000000
 O        -1.089269000000      0.272713000000      1.232145000000
 O        -1.971272000000     -3.205595000000     -1.603605000000
 O         2.491750000000     -1.939975000000      0.297094000000
 C        -6.540125000000      5.194880000000     -1.187930000000
 O        -1.546264000000     -1.570894000000      3.041476000000
 O        -1.531149000000     -0.639550000000     -1.491201000000
 O         1.292308000000     -0.162162000000     -1.110291000000
 N        -6.673957000000      3.986219000000     -0.631313000000
 O        -2.235170000000     -1.962519000000      0.605140000000
 O         1.937584000000     -2.508762000000     -2.109083000000
 C        -5.596109000000      3.215739000000     -0.855016000000
 C        -4.451727000000      3.579275000000     -1.569513000000
 C        -4.436943000000      4.881628000000     -2.114275000000
 N        -3.420601000000      5.352312000000     -2.879693000000
 N        -3.542893000000      2.528937000000     -1.603041000000
 C        -4.125323000000      1.566062000000     -0.921688000000
 N        -5.378636000000      1.912344000000     -0.443780000000
 H        -4.610336000000     -0.314780000000      3.649655000000
 H        -6.647704000000     -0.937174000000      2.436520000000
 H        -4.776502000000     -1.298064000000      0.074304000000
 H        -7.263515000000     -2.535028000000      0.480525000000
 H        -6.351890000000     -0.304317000000     -1.443237000000
 H        -8.390346000000     -0.467247000000      0.533244000000
 H        -7.279134000000      1.688655000000      0.266277000000
 H        -7.371493000000      5.879301000000     -1.046965000000
 H        -2.523111000000      4.883999000000     -2.825589000000
 H        -3.390526000000      6.350261000000     -3.055856000000
 H        -4.362999000000     -1.860207000000      2.794383000000
 H        -3.693246000000      0.592784000000     -0.739080000000
 Mg       -0.393657000000      0.775255000000     -0.602038000000
 C        -0.416009000000      5.039988000000      0.029943000000
 H        -0.836199000000      5.300478000000     -0.948606000000
 H        -0.836591000000      5.698859000000      0.792953000000
 H         0.668631000000      5.181278000000     -0.021288000000
 C        -6.306159000000     -6.051126000000      0.387967000000
 H        -6.742521000000     -6.928269000000      0.866304000000
 H        -6.571930000000     -5.164378000000      0.970789000000
 H        -6.718061000000     -5.955233000000     -0.621826000000
 C         3.853127000000      4.495573000000      2.653639000000
 H         3.295045000000      5.347892000000      2.251528000000
 H         3.661716000000      4.448948000000      3.731328000000
 H         4.922378000000      4.648931000000      2.483628000000
 H         9.063657000000     -3.298332000000     -0.127059000000
 H        10.631055000000      0.954815000000     -0.798771000000
 O         0.073604000000     -2.281783000000     -0.324535000000
 C         2.380890000000     -1.111916000000      1.492032000000
 H         2.159552000000     -0.078106000000      1.205562000000
 H         1.553859000000     -1.488261000000      2.104394000000
 C         3.647789000000     -1.178119000000      2.210097000000
 C         4.711357000000     -1.214939000000      2.784779000000
 H         5.655626000000     -1.239965000000      3.289256000000
108
probe O, IM2
 C         8.576842000000     -2.525709000000     -1.260303000000
 C         8.969029000000     -1.150241000000     -1.748010000000
 O         9.019760000000     -0.889861000000     -2.972244000000
 C         7.589448000000     -2.600672000000     -0.065748000000
 C         6.269375000000     -1.911353000000     -0.255187000000
 C         5.081467000000     -2.358729000000     -0.762388000000
 N         6.035717000000     -0.598520000000      0.147271000000
 C         4.772233000000     -0.267344000000     -0.090599000000
 N         4.156585000000     -1.316731000000     -0.663082000000
 H         8.149103000000     -3.054802000000     -2.116112000000
 H         8.055844000000     -2.214261000000      0.847317000000
 H         7.388882000000     -3.660728000000      0.117071000000
 H         4.810542000000     -3.319850000000     -1.172037000000
 H         4.311598000000      0.681191000000      0.136467000000
 H         6.722355000000      0.021739000000      0.629679000000
 N         9.295673000000     -0.239955000000     -0.818024000000
 C         9.521657000000      1.153850000000     -1.168269000000
 C         9.505961000000      2.064270000000      0.071520000000
 C         8.158562000000      2.029342000000      0.797618000000
 O         7.892880000000      0.962165000000      1.456165000000
 O         7.368037000000      3.010887000000      0.694159000000
 H         8.747333000000      1.473587000000     -1.875565000000
 H         9.728492000000      3.083069000000     -0.256333000000
 H        10.289734000000      1.744376000000      0.768714000000
 H         9.123642000000     -0.440707000000      0.161435000000
 C         3.758532000000      3.089254000000      2.449440000000
 N         4.864923000000      2.364641000000      2.210924000000
 O         2.726830000000      2.575705000000      2.944209000000
 H         4.844944000000      1.369661000000      2.413994000000
 H         5.694683000000      2.728375000000      1.731738000000
 C        -0.845949000000      3.487466000000     -0.185416000000
 N        -1.880231000000      3.177486000000      0.588895000000
 O        -0.060402000000      2.601868000000     -0.640404000000
 H        -2.064274000000      2.202395000000      0.821244000000
 H        -2.545222000000      3.884088000000      0.880181000000
 N        -4.772049000000     -6.357690000000     -0.257626000000
 C        -4.136994000000     -5.276512000000     -0.733690000000
 N        -2.962943000000     -5.420236000000     -1.382914000000
 N        -4.677039000000     -4.063818000000     -0.611115000000
 H        -4.332315000000     -7.259252000000     -0.397325000000
 H        -2.339752000000     -4.602587000000     -1.476158000000
 H        -2.508766000000     -6.325371000000     -1.338163000000
 H        -5.519885000000     -3.900898000000     -0.069781000000
 H        -4.175048000000     -3.225554000000     -0.947415000000
 P        -1.853120000000     -0.858028000000      1.701671000000
 P        -1.852571000000     -1.860467000000     -1.159082000000
 P         2.411309000000     -1.443337000000     -0.968085000000
 C        -4.397946000000     -0.845628000000      2.529451000000
 O        -3.390694000000     -0.320506000000      1.640821000000
 C        -5.752259000000     -0.458119000000      1.976320000000
 O        -5.802793000000      0.974852000000      1.777374000000
 C        -6.093697000000     -1.080065000000      0.610932000000
 O        -6.694318000000     -2.362995000000      0.706475000000
 C        -6.973855000000     -0.002221000000     -0.054837000000
 O        -8.355522000000     -0.146770000000      0.275902000000
 C        -6.390158000000      1.307347000000      0.517691000000
 N        -5.132782000000      5.810695000000     -1.603983000000
 O        -0.993576000000      0.346221000000      1.283101000000
 O        -3.346680000000     -1.733678000000     -1.478192000000
 O         1.934756000000     -2.443849000000      0.214186000000
 C        -5.967905000000      5.490354000000     -0.601744000000
 O        -1.557742000000     -1.521075000000      3.023900000000
 O        -1.046491000000     -0.588260000000     -1.533574000000
 O         1.906410000000     -0.030705000000     -0.706857000000
 N        -6.203700000000      4.287240000000     -0.066893000000
 O        -1.753616000000     -1.988674000000      0.541795000000
 O         2.236984000000     -2.147484000000     -2.275066000000
 C        -5.452663000000      3.333342000000     -0.642200000000
 C        -4.522437000000      3.517984000000     -1.668293000000
 C        -4.401639000000      4.827588000000     -2.178318000000
 N        -3.640464000000      5.133916000000     -3.259945000000
 N        -3.927638000000      2.310377000000     -2.011871000000
 C        -4.488019000000      1.428041000000     -1.212652000000
 N        -5.436161000000      1.977330000000     -0.364073000000
 H        -4.249426000000     -0.420535000000      3.526712000000
 H        -6.518912000000     -0.744002000000      2.709354000000
 H        -5.184477000000     -1.216215000000      0.023783000000
 H        -7.593325000000     -2.262669000000      1.068545000000
 H        -6.928255000000     -0.035937000000     -1.143455000000
 H        -8.492971000000     -0.031577000000      1.233922000000
 H        -7.186889000000      2.031439000000      0.690283000000
 H        -6.526075000000      6.319105000000     -0.176115000000
 H        -2.911084000000      4.483795000000     -3.529630000000
 H        -3.439091000000      6.114098000000     -3.423988000000
 H        -4.339728000000     -1.937917000000      2.591792000000
 H        -4.244673000000      0.373427000000     -1.202359000000
 Mg        0.027909000000      0.618658000000     -0.414725000000
 C        -0.587679000000      4.928058000000     -0.515703000000
 H        -0.579903000000      5.042237000000     -1.604982000000
 H        -1.334413000000      5.598535000000     -0.084400000000
 H         0.406757000000      5.195878000000     -0.141753000000
 C        -6.113216000000     -6.322204000000      0.316137000000
 H        -6.398865000000     -7.344988000000      0.562825000000
 H        -6.134706000000     -5.723675000000      1.233183000000
 H        -6.838633000000     -5.914959000000     -0.396788000000
 C         3.800048000000      4.565285000000      2.124798000000
 H         4.732037000000      4.869713000000      1.640558000000
 H         2.953834000000      4.806948000000      1.472759000000
 H         3.676996000000      5.129647000000      3.055906000000
 H         9.492128000000     -3.058103000000     -0.971857000000
 H        10.486833000000      1.256813000000     -1.676345000000
 O        -1.198976000000     -3.169850000000     -1.608626000000
 C         1.787585000000     -1.991888000000      1.592241000000
 H         1.278922000000     -1.024498000000      1.611211000000
 H         1.135320000000     -2.732297000000      2.059914000000
 C         3.071194000000     -1.907548000000      2.288826000000
 C         4.135821000000     -1.808734000000      2.854833000000
 H         5.079476000000     -1.723503000000      3.354477000000
108
probe O, TS1
 C         8.497318000000     -2.391084000000     -1.379131000000
 C         8.997469000000     -1.005048000000     -1.787930000000
 O         9.246836000000     -0.757096000000     -2.991997000000
 C         7.474860000000     -2.477072000000     -0.219324000000
 C         6.134112000000     -1.834603000000     -0.442915000000
 C         4.947540000000     -2.356729000000     -0.902166000000
 N         5.842321000000     -0.517952000000     -0.112946000000
 C         4.534990000000     -0.289560000000     -0.358069000000
 N         3.963279000000     -1.384119000000     -0.848204000000
 H         8.073632000000     -2.844414000000     -2.279595000000
 H         7.912803000000     -2.081627000000      0.704766000000
 H         7.298918000000     -3.542249000000     -0.035923000000
 H         4.733475000000     -3.359414000000     -1.242989000000
 H         4.035555000000      0.649752000000     -0.178229000000
 H         6.487226000000      0.142526000000      0.346628000000
 N         9.211243000000     -0.091968000000     -0.824042000000
 C         9.559467000000      1.310468000000     -1.105192000000
 C         9.495157000000      2.161447000000      0.172331000000
 C         8.111391000000      2.154413000000      0.835012000000
 O         7.721672000000      1.045367000000      1.336958000000
 O         7.427614000000      3.220991000000      0.853513000000
 H         8.868222000000      1.704396000000     -1.859862000000
 H         9.778653000000      3.184371000000     -0.088935000000
 H        10.222720000000      1.778348000000      0.898825000000
 H         8.860935000000     -0.271400000000      0.112254000000
 C         3.735651000000      3.145798000000      2.389622000000
 N         4.817777000000      2.417325000000      2.072844000000
 O         2.640884000000      2.611398000000      2.690192000000
 H         4.726713000000      1.407276000000      2.036074000000
 H         5.695996000000      2.819085000000      1.728436000000
 C        -0.636493000000      3.675242000000      0.215447000000
 N        -1.426589000000      3.291196000000      1.212535000000
 O        -0.019017000000      2.828433000000     -0.501925000000
 H        -1.560512000000      2.296354000000      1.397375000000
 H        -1.929522000000      3.969671000000      1.771957000000
 N        -4.682517000000     -6.182242000000     -0.134526000000
 C        -4.001355000000     -5.228369000000     -0.780516000000
 N        -2.754812000000     -5.467697000000     -1.225477000000
 N        -4.561473000000     -4.040222000000     -1.054871000000
 H        -4.216677000000     -7.072180000000     -0.003109000000
 H        -2.196587000000     -4.668620000000     -1.528544000000
 H        -2.279288000000     -6.323866000000     -0.967871000000
 H        -5.348072000000     -3.700268000000     -0.498325000000
 H        -3.926267000000     -3.320260000000     -1.402851000000
 P        -1.895090000000     -0.875656000000      1.533628000000
 P        -1.348161000000     -1.766072000000     -1.229549000000
 P         1.880801000000     -1.788997000000     -0.947361000000
 C        -4.360838000000     -0.783258000000      2.623995000000
 O        -3.310929000000     -0.161682000000      1.851887000000
 C        -5.681473000000     -0.530021000000      1.925005000000
 O        -5.845613000000      0.892182000000      1.716742000000
 C        -5.805254000000     -1.173458000000      0.533804000000
 O        -6.328577000000     -2.493576000000      0.581513000000
 C        -6.687219000000     -0.177394000000     -0.246153000000
 O        -8.075394000000     -0.490839000000     -0.123206000000
 C        -6.349231000000      1.177082000000      0.412066000000
 N        -5.625145000000      5.767575000000     -1.777391000000
 O        -0.946507000000      0.273755000000      1.165405000000
 O        -2.109320000000     -2.722149000000     -2.128900000000
 O         2.129581000000     -2.545542000000      0.484611000000
 C        -6.615443000000      5.279362000000     -1.011995000000
 O        -1.482708000000     -1.830809000000      2.622792000000
 O        -1.218405000000     -0.305457000000     -1.714660000000
 O         1.614950000000     -0.279022000000     -0.862566000000
 N        -6.716326000000      4.068826000000     -0.452893000000
 O        -2.260401000000     -1.715000000000      0.170860000000
 O         2.087123000000     -2.646457000000     -2.169706000000
 C        -5.649953000000      3.301807000000     -0.736428000000
 C        -4.546413000000      3.669532000000     -1.509964000000
 C        -4.563958000000      4.973611000000     -2.049570000000
 N        -3.590646000000      5.448989000000     -2.865487000000
 N        -3.638492000000      2.621255000000     -1.596489000000
 C        -4.182924000000      1.654836000000     -0.888887000000
 N        -5.407707000000      1.998368000000     -0.341591000000
 H        -4.354261000000     -0.332008000000      3.620230000000
 H        -6.493288000000     -0.895481000000      2.567896000000
 H        -4.823029000000     -1.239511000000      0.060224000000
 H        -7.302022000000     -2.433791000000      0.607943000000
 H        -6.475617000000     -0.179712000000     -1.315383000000
 H        -8.376018000000     -0.342286000000      0.792007000000
 H        -7.251846000000      1.782493000000      0.505855000000
 H        -7.439879000000      5.961117000000     -0.824916000000
 H        -2.690695000000      4.982379000000     -2.862334000000
 H        -3.572636000000      6.447286000000     -3.041152000000
 H        -4.202946000000     -1.862293000000      2.719108000000
 H        -3.742704000000      0.680642000000     -0.731272000000
 Mg       -0.020851000000      0.815611000000     -0.543574000000
 C        -0.481449000000      5.146645000000     -0.066810000000
 H        -0.884023000000      5.347372000000     -1.066756000000
 H        -1.000628000000      5.769716000000      0.664785000000
 H         0.585018000000      5.393651000000     -0.075884000000
 C        -6.095592000000     -6.088294000000      0.242464000000
 H        -6.395023000000     -7.056470000000      0.643596000000
 H        -6.247414000000     -5.324074000000      1.010646000000
 H        -6.716928000000     -5.853758000000     -0.628103000000
 C         3.886851000000      4.648630000000      2.398105000000
 H         3.112561000000      5.085390000000      1.758258000000
 H         3.720215000000      5.010765000000      3.418803000000
 H         4.871328000000      4.979613000000      2.056012000000
 H         9.380422000000     -2.981393000000     -1.101898000000
 H        10.568752000000      1.357593000000     -1.526158000000
 O         0.034966000000     -2.318840000000     -0.728380000000
 C         2.072301000000     -1.737247000000      1.686540000000
 H         2.923921000000     -1.045017000000      1.703069000000
 H         1.150163000000     -1.147877000000      1.698141000000
 C         2.120881000000     -2.627613000000      2.840194000000
 C         2.162887000000     -3.357014000000      3.804529000000
 H         2.195489000000     -4.001524000000      4.659656000000
108
probe S, IM1 
 C         8.872480000000      2.341320000000      0.672274000000
 C         9.472562000000      1.018973000000      1.093911000000
 O        10.020793000000      0.882584000000      2.213466000000
 C         7.559498000000      2.292041000000     -0.141204000000
 C         6.418840000000      1.646930000000      0.589116000000
 C         5.671543000000      2.067948000000      1.667483000000
 N         5.905820000000      0.403454000000      0.268934000000
 C         4.900353000000      0.129843000000      1.143328000000
 N         4.729202000000      1.115312000000      2.014532000000
 H         8.712584000000      2.922274000000      1.585256000000
 H         7.713140000000      1.796847000000     -1.106158000000
 H         7.291813000000      3.328441000000     -0.376122000000
 H         5.759179000000      3.001936000000      2.207008000000
 H         4.336561000000     -0.791919000000      1.115233000000
 H         6.292556000000     -0.227878000000     -0.442656000000
 N         9.432887000000      0.022860000000      0.197241000000
 C         9.793582000000     -1.343348000000      0.549876000000
 C         9.419862000000     -2.316963000000     -0.582769000000
 C         7.932264000000     -2.261504000000     -0.960407000000
 O         7.522833000000     -1.195998000000     -1.533752000000
 O         7.185956000000     -3.248428000000     -0.683105000000
 H         9.276322000000     -1.627417000000      1.475007000000
 H         9.686646000000     -3.328084000000     -0.264611000000
 H        10.006396000000     -2.070929000000     -1.476609000000
 H         8.830277000000      0.115225000000     -0.617205000000
 C         3.488265000000     -3.413189000000     -2.066259000000
 N         4.367166000000     -2.648383000000     -1.399874000000
 O         2.287929000000     -3.077410000000     -2.206281000000
 H         4.044750000000     -1.771605000000     -1.003120000000
 H         5.348457000000     -2.908718000000     -1.247895000000
 C        -0.492438000000     -3.615238000000     -0.335737000000
 N        -1.178580000000     -3.310288000000     -1.431135000000
 O         0.048628000000     -2.722183000000      0.383712000000
 H        -1.320931000000     -2.334429000000     -1.684104000000
 H        -1.631354000000     -4.027943000000     -1.984066000000
 N        -4.385254000000      6.177016000000     -0.357426000000
 C        -3.815080000000      5.226112000000      0.390182000000
 N        -2.543695000000      5.380921000000      0.819069000000
 N        -4.520351000000      4.160583000000      0.782580000000
 H        -3.817902000000      6.975848000000     -0.615302000000
 H        -2.017440000000      4.557866000000      1.092766000000
 H        -1.996358000000      6.153401000000      0.457231000000
 H        -5.329955000000      3.856538000000      0.245848000000
 H        -4.034888000000      3.399923000000      1.271232000000
 P        -1.818367000000      1.041605000000     -1.635391000000
 P        -2.117433000000      1.407773000000      1.338765000000
 P         0.795857000000      2.070908000000      1.692824000000
 C        -4.260169000000      0.829056000000     -2.740603000000
 O        -3.156074000000      0.217425000000     -2.030653000000
 C        -5.570038000000      0.446565000000     -2.082799000000
 O        -5.675834000000     -0.995414000000     -2.002635000000
 C        -5.772546000000      0.953889000000     -0.645346000000
 O        -6.287748000000      2.275583000000     -0.585283000000
 C        -6.702395000000     -0.116274000000     -0.034883000000
 O        -8.080490000000      0.183136000000     -0.254790000000
 C        -6.269200000000     -1.403271000000     -0.771832000000
 N        -5.572251000000     -5.602968000000      2.183706000000
 O        -0.781410000000     -0.027475000000     -1.288504000000
 O        -3.328671000000      1.916212000000      2.067418000000
 C        -6.640752000000     -5.171038000000      1.488152000000
 O        -1.484103000000      2.108194000000     -2.638468000000
 O        -1.735004000000     -0.059698000000      1.452068000000
 O         1.050377000000      0.591392000000      1.382004000000
 N        -6.755709000000     -4.084590000000      0.714356000000
 O        -2.263276000000      1.822185000000     -0.240892000000
 O         1.382156000000      2.681212000000      2.937200000000
 C        -5.608377000000     -3.383678000000      0.672421000000
 C        -4.427027000000     -3.707306000000      1.343453000000
 C        -4.433960000000     -4.874586000000      2.128279000000
 N        -3.353794000000     -5.254598000000      2.852679000000
 N        -3.439782000000     -2.770907000000      1.095054000000
 C        -4.010204000000     -1.903446000000      0.289303000000
 N        -5.321665000000     -2.219209000000     -0.016560000000
 H        -4.225303000000      0.463857000000     -3.770600000000
 H        -6.382602000000      0.830481000000     -2.715798000000
 H        -4.824123000000      0.967032000000     -0.106477000000
 H        -7.236508000000      2.244236000000     -0.806991000000
 H        -6.585301000000     -0.208371000000      1.044956000000
 H        -8.291237000000      0.134359000000     -1.204852000000
 H        -7.134061000000     -2.038590000000     -0.971696000000
 H        -7.528019000000     -5.792232000000      1.567771000000
 H        -2.455192000000     -4.843229000000      2.630866000000
 H        -3.339140000000     -6.192524000000      3.236378000000
 H        -4.173132000000      1.919993000000     -2.746513000000
 H        -3.532011000000     -1.038838000000     -0.138351000000
 Mg       -0.120622000000     -0.750557000000      0.464794000000
 C        -0.347492000000     -5.055847000000      0.057121000000
 H        -0.742630000000     -5.180083000000      1.070722000000
 H        -0.866711000000     -5.732750000000     -0.624975000000
 H         0.719048000000     -5.304779000000      0.080430000000
 C        -5.819962000000      6.229703000000     -0.636508000000
 H        -6.026228000000      7.171653000000     -1.144960000000
 H        -6.125610000000      5.405640000000     -1.289214000000
 H        -6.398527000000      6.188819000000      0.292073000000
 C         3.996294000000     -4.708468000000     -2.657274000000
 H         3.837537000000     -4.684977000000     -3.740925000000
 H         5.055513000000     -4.885405000000     -2.451369000000
 H         3.404691000000     -5.536132000000     -2.251243000000
 H         9.632476000000      2.873749000000      0.083802000000
 H        10.869200000000     -1.407780000000      0.743045000000
 O        -0.846862000000      2.334298000000      1.805322000000
 C         2.086223000000      1.847017000000     -1.078477000000
 H         2.892587000000      1.367111000000     -0.516466000000
 H         1.311104000000      1.106764000000     -1.288427000000
 C         2.592231000000      2.430262000000     -2.309235000000
 C         3.012144000000      2.924602000000     -3.331854000000
 H         3.386756000000      3.352082000000     -4.239668000000
 S         1.340851000000      3.204560000000     -0.026793000000
108
probe S, IM2 
 C         8.625072000000     -2.526817000000     -0.804608000000
 C         9.077459000000     -1.192437000000     -1.355054000000
 O         9.229355000000     -1.014995000000     -2.585339000000
 C         7.564020000000     -2.469764000000      0.322524000000
 C         6.306848000000     -1.714760000000     -0.007500000000
 C         5.251823000000     -2.032536000000     -0.814822000000
 N         5.973153000000     -0.500760000000      0.586812000000
 C         4.772217000000     -0.105493000000      0.172649000000
 N         4.299862000000     -1.019638000000     -0.691751000000
 H         8.233972000000     -3.102658000000     -1.647758000000
 H         7.991022000000     -2.049079000000      1.238887000000
 H         7.289442000000     -3.502140000000      0.562653000000
 H         5.088815000000     -2.897589000000     -1.438173000000
 H         4.264846000000      0.798977000000      0.470767000000
 H         6.609497000000      0.073274000000      1.181189000000
 N         9.330523000000     -0.221703000000     -0.463238000000
 C         9.559450000000      1.155895000000     -0.876339000000
 C         9.485873000000      2.114752000000      0.324683000000
 C         8.120014000000      2.059655000000      1.016071000000
 O         7.907176000000      1.060259000000      1.789273000000
 O         7.264973000000      2.958325000000      0.766608000000
 H         8.809667000000      1.435046000000     -1.626140000000
 H         9.679707000000      3.127039000000     -0.039633000000
 H        10.262994000000      1.848836000000      1.050559000000
 H         9.073798000000     -0.361418000000      0.508833000000
 C         3.773217000000      3.290653000000      2.679781000000
 N         4.857422000000      2.533021000000      2.444535000000
 O         2.791482000000      2.856070000000      3.328176000000
 H         4.857415000000      1.572405000000      2.772715000000
 H         5.648308000000      2.823566000000      1.859906000000
 C        -0.874206000000      3.483743000000     -0.270183000000
 N        -1.999514000000      3.193943000000      0.377505000000
 O        -0.049961000000      2.580681000000     -0.604998000000
 H        -2.236359000000      2.223788000000      0.573907000000
 H        -2.703344000000      3.903186000000      0.547213000000
 N        -4.846612000000     -6.293995000000     -0.066123000000
 C        -4.292871000000     -5.200901000000     -0.607741000000
 N        -3.199805000000     -5.325428000000     -1.388414000000
 N        -4.839633000000     -3.996583000000     -0.427083000000
 H        -4.385330000000     -7.180683000000     -0.227908000000
 H        -2.591784000000     -4.497269000000     -1.513725000000
 H        -2.728757000000     -6.223440000000     -1.383680000000
 H        -5.616500000000     -3.848106000000      0.208284000000
 H        -4.387268000000     -3.150202000000     -0.805958000000
 P        -1.903537000000     -0.878848000000      1.776780000000
 P        -2.092266000000     -1.778148000000     -1.112941000000
 P         2.706965000000     -0.960168000000     -1.514271000000
 C        -4.399353000000     -0.594457000000      2.746473000000
 O        -3.394936000000     -0.220285000000      1.784283000000
 C        -5.749153000000     -0.217540000000      2.175296000000
 O        -5.757210000000      1.188574000000      1.830690000000
 C        -6.124242000000     -0.956498000000      0.881082000000
 O        -6.718843000000     -2.227039000000      1.101663000000
 C        -7.024026000000      0.060533000000      0.151040000000
 O        -8.393052000000     -0.047975000000      0.543060000000
 C        -6.419568000000      1.415050000000      0.580969000000
 N        -4.973773000000      5.797157000000     -1.704021000000
 O        -0.953965000000      0.258852000000      1.366481000000
 O        -3.593249000000     -1.603358000000     -1.375702000000
 C        -5.775675000000      5.553317000000     -0.653954000000
 O        -1.622826000000     -1.610907000000      3.066160000000
 O        -1.249368000000     -0.519031000000     -1.458353000000
 O         1.910334000000      0.015717000000     -0.652921000000
 N        -6.082615000000      4.378622000000     -0.091426000000
 O        -1.948747000000     -1.972260000000      0.577750000000
 O         2.974053000000     -0.704225000000     -2.971462000000
 C        -5.446171000000      3.360317000000     -0.695900000000
 C        -4.564136000000      3.460149000000     -1.774311000000
 C        -4.358124000000      4.751317000000     -2.305738000000
 N        -3.574496000000      4.987824000000     -3.380174000000
 N        -4.079556000000      2.208465000000     -2.129309000000
 C        -4.657023000000      1.380347000000     -1.285141000000
 N        -5.516577000000      2.009256000000     -0.399834000000
 H        -4.209010000000     -0.062594000000      3.683976000000
 H        -6.514165000000     -0.405163000000      2.941733000000
 H        -5.228183000000     -1.138463000000      0.286061000000
 H        -7.611134000000     -2.091562000000      1.469664000000
 H        -7.017699000000     -0.075021000000     -0.930504000000
 H        -8.496279000000      0.184608000000      1.483774000000
 H        -7.211102000000      2.148906000000      0.738566000000
 H        -6.240229000000      6.429002000000     -0.210053000000
 H        -3.214983000000      4.215948000000     -3.926499000000
 H        -3.567057000000      5.910431000000     -3.797054000000
 H        -4.384730000000     -1.672972000000      2.936534000000
 H        -4.483711000000      0.311709000000     -1.266861000000
 Mg       -0.011329000000      0.576095000000     -0.373231000000
 C        -0.568066000000      4.925602000000     -0.578387000000
 H        -0.324936000000      5.015936000000     -1.641558000000
 H        -1.400270000000      5.588896000000     -0.331947000000
 H         0.317837000000      5.219311000000     -0.003462000000
 C        -6.080770000000     -6.288018000000      0.708603000000
 H        -6.308363000000     -7.318088000000      0.983839000000
 H        -5.972542000000     -5.697353000000      1.624993000000
 H        -6.914454000000     -5.889244000000      0.120249000000
 C         3.775275000000      4.705800000000      2.149928000000
 H         4.682082000000      4.951215000000      1.590237000000
 H         2.901758000000      4.839238000000      1.502158000000
 H         3.673719000000      5.395881000000      2.994606000000
 H         9.503400000000     -3.061572000000     -0.421932000000
 H        10.543173000000      1.244441000000     -1.349570000000
 O        -1.511518000000     -3.090763000000     -1.640089000000
 C         1.399544000000     -2.904185000000      0.451325000000
 H         0.686307000000     -2.085014000000      0.556473000000
 H         0.845035000000     -3.841664000000      0.559803000000
 C         2.470477000000     -2.799443000000      1.429571000000
 C         3.388749000000     -2.683712000000      2.209964000000
 H         4.197482000000     -2.579252000000      2.904195000000
 S         2.008016000000     -2.930162000000     -1.310650000000
108
probe S, TS1 
 C         8.517900000000      2.409791000000      1.362236000000
 C         8.992159000000      1.024409000000      1.798529000000
 O         9.247634000000      0.794664000000      3.004626000000
 C         7.441948000000      2.472659000000      0.240192000000
 C         6.090219000000      1.856111000000      0.496105000000
 C         4.869286000000      2.442802000000      0.738451000000
 N         5.818029000000      0.495783000000      0.402033000000
 C         4.488660000000      0.308771000000      0.548923000000
 N         3.882987000000      1.468843000000      0.768832000000
 H         8.147143000000      2.909584000000      2.261230000000
 H         7.848971000000      2.051515000000     -0.687809000000
 H         7.268791000000      3.533873000000      0.033246000000
 H         4.635091000000      3.488604000000      0.873631000000
 H         4.001094000000     -0.652581000000      0.496306000000
 H         6.464104000000     -0.207352000000      0.021205000000
 N         9.170274000000      0.085945000000      0.851222000000
 C         9.461834000000     -1.321662000000      1.165205000000
 C         9.400984000000     -2.198176000000     -0.093866000000
 C         8.029795000000     -2.206671000000     -0.783959000000
 O         7.578111000000     -1.082775000000     -1.188282000000
 O         7.420562000000     -3.308483000000     -0.931226000000
 H         8.740736000000     -1.677891000000      1.911273000000
 H         9.678742000000     -3.217039000000      0.188629000000
 H        10.139034000000     -1.836861000000     -0.822205000000
 H         8.797342000000      0.248310000000     -0.079722000000
 C         3.594655000000     -3.227794000000     -2.113968000000
 N         4.670485000000     -2.476849000000     -1.831486000000
 O         2.446011000000     -2.731714000000     -2.210967000000
 H         4.548595000000     -1.477431000000     -1.699251000000
 H         5.600621000000     -2.864501000000     -1.648345000000
 C        -0.714332000000     -3.614898000000     -0.143524000000
 N        -1.444805000000     -3.261446000000     -1.195463000000
 O        -0.085720000000     -2.753703000000      0.546235000000
 H        -1.524057000000     -2.275112000000     -1.448580000000
 H        -1.954510000000     -3.952580000000     -1.732716000000
 N        -4.770398000000      6.301736000000      0.031898000000
 C        -4.057244000000      5.311650000000      0.580970000000
 N        -2.766728000000      5.517540000000      0.913153000000
 N        -4.600191000000      4.112574000000      0.811035000000
 H        -4.297771000000      7.182383000000     -0.132635000000
 H        -2.276614000000      4.772855000000      1.402795000000
 H        -2.417100000000      6.462874000000      1.013702000000
 H        -5.430001000000      3.797036000000      0.308518000000
 H        -3.970739000000      3.383366000000      1.162640000000
 P        -1.929781000000      0.853070000000     -1.671341000000
 P        -1.495538000000      1.798604000000      1.157299000000
 P         1.782830000000      1.875447000000      0.979776000000
 C        -4.454243000000      0.769737000000     -2.589131000000
 O        -3.412579000000      0.181841000000     -1.778888000000
 C        -5.783907000000      0.515150000000     -1.909619000000
 O        -5.944655000000     -0.904866000000     -1.687692000000
 C        -5.931705000000      1.176973000000     -0.529075000000
 O        -6.473753000000      2.488283000000     -0.602199000000
 C        -6.811144000000      0.181731000000      0.256866000000
 O        -8.200195000000      0.489294000000      0.128814000000
 C        -6.468130000000     -1.177922000000     -0.388633000000
 N        -5.735407000000     -5.760424000000      1.825190000000
 O        -0.981935000000     -0.286206000000     -1.268102000000
 O        -2.464740000000      2.640642000000      1.967913000000
 C        -6.729313000000     -5.278546000000      1.060186000000
 O        -1.607999000000      1.653556000000     -2.906779000000
 O        -1.412638000000      0.302704000000      1.520488000000
 O         1.503140000000      0.362554000000      1.055732000000
 N        -6.837374000000     -4.069624000000      0.498638000000
 O        -2.093005000000      1.881569000000     -0.408160000000
 O         2.136689000000      2.814986000000      2.112878000000
 C        -5.773968000000     -3.296960000000      0.778321000000
 C        -4.667429000000     -3.658129000000      1.550293000000
 C        -4.677954000000     -4.960136000000      2.093491000000
 N        -3.699800000000     -5.425293000000      2.908540000000
 N        -3.762544000000     -2.607191000000      1.632436000000
 C        -4.312563000000     -1.644546000000      0.924120000000
 N        -5.536732000000     -1.993671000000      0.381080000000
 H        -4.425020000000      0.302977000000     -3.578148000000
 H        -6.586655000000      0.869313000000     -2.569803000000
 H        -4.954364000000      1.261692000000     -0.046635000000
 H        -7.446447000000      2.413786000000     -0.616165000000
 H        -6.601538000000      0.193811000000      1.326402000000
 H        -8.500359000000      0.321944000000     -0.783227000000
 H        -7.371001000000     -1.782125000000     -0.489285000000
 H        -7.550696000000     -5.964751000000      0.875988000000
 H        -2.804670000000     -4.949754000000      2.904798000000
 H        -3.672871000000     -6.422533000000      3.088863000000
 H        -4.312635000000      1.849791000000     -2.698923000000
 H        -3.875073000000     -0.670365000000      0.758852000000
 Mg       -0.063536000000     -0.755895000000      0.479429000000
 C        -0.641529000000     -5.066166000000      0.241823000000
 H        -1.093005000000     -5.180940000000      1.234070000000
 H        -1.159151000000     -5.714626000000     -0.468538000000
 H         0.410524000000     -5.359897000000      0.314612000000
 C        -6.185832000000      6.197582000000     -0.321122000000
 H        -6.521453000000      7.183689000000     -0.642355000000
 H        -6.339909000000      5.487059000000     -1.139928000000
 H        -6.779397000000      5.884660000000      0.543897000000
 C         3.820960000000     -4.704849000000     -2.343228000000
 H         3.573612000000     -4.935372000000     -3.385766000000
 H         4.850809000000     -5.013407000000     -2.143997000000
 H         3.137665000000     -5.274009000000     -1.704340000000
 H         9.398224000000      2.964980000000      1.014792000000
 H        10.458394000000     -1.393383000000      1.611830000000
 O        -0.075253000000      2.460890000000      1.084267000000
 C         2.302450000000      1.120822000000     -1.992174000000
 H         2.075439000000      0.234957000000     -1.390646000000
 H         1.636945000000      1.098593000000     -2.861284000000
 C         3.696567000000      1.126014000000     -2.407895000000
 C         4.856978000000      1.126435000000     -2.754348000000
 H         5.889336000000      1.118668000000     -3.038006000000
 S         1.780062000000      2.632731000000     -1.034886000000
34
ATP, IM3, 1 water 
P              3.767058           -0.810307           -0.312382
O              4.297422           -0.975243            1.114393
O              3.710751           -2.069214           -1.175910
O              4.226626            0.475842           -1.022852
O              4.601176            2.539123            0.747916
H              4.298836            2.171260            1.594762
H              4.469020            1.791220            0.105817
C             -1.629965            2.362012            0.095420
C             -2.500042            1.531207           -0.829510
O             -2.070210            1.107869           -1.923799
C             -0.931398            1.490111            1.173486
C              0.102214            0.549173            0.642252
C              1.459669            0.693347            0.543027
C              0.955709           -1.285216           -0.277753
N              1.976785           -0.456960           -0.036156
H             -0.879512            2.879288           -0.508034
H             -1.686857            0.929539            1.736304
H             -0.436172            2.165979            1.877225
H              2.093083            1.517748            0.833284
H              1.033219           -2.267076           -0.718159
N             -3.743889            1.267252           -0.372310
C             -4.620155            0.220318           -0.901389
C             -4.856380           -0.866430            0.152465
C             -3.546595           -1.484039            0.656129
O             -2.696356           -1.843776           -0.227234
O             -3.372606           -1.602684            1.903949
H             -4.142964           -0.194804           -1.789270
H             -5.466212           -1.661471           -0.296509
H             -5.415356           -0.457384            1.000688
H             -3.960318            1.598566            0.562880
H             -1.125918           -1.139816            0.035110
N             -0.182060           -0.705940            0.120862
H             -5.576631            0.660407           -1.203006
H             -2.238725            3.112441            0.611379
35
ATP, IM3', 1 water
C              0.034058            0.895449           -0.803448
N              0.045088           -0.318645           -0.124979
C             -1.257119            1.339586           -0.756272
C             -1.178460           -0.595356            0.316968
N             -2.003235            0.401056           -0.048777
H             -4.274031           -3.222872           -0.536362
O             -3.713984           -3.230561            0.257607
P             -3.764066            0.454320            0.248026
H              0.882950           -0.925785            0.046199
H             -1.705014            2.234363           -1.160297
H             -1.461243           -1.474072            0.875527
C              1.245043            1.518280           -1.420459
C              2.098095            2.375150           -0.446840
H              1.871449            0.738079           -1.867401
H              0.907317            2.171162           -2.230863
C              2.759332            1.526199            0.623776
H              1.466088            3.119648            0.044196
H              2.857079            2.898612           -1.038500
O              2.226467            1.360525            1.741914
N              3.929261            0.950185            0.270321
C              4.547711           -0.173511            0.977241
H              4.230988            1.092479           -0.688852
C              4.567526           -1.422504            0.088387
H              3.971844           -0.351042            1.885700
H              5.569544            0.092529            1.267636
C              3.167325           -1.796492           -0.409971
H              4.967957           -2.260636            0.673478
H              5.229388           -1.267245           -0.769962
O              2.238290           -1.859789            0.466746
O              2.996619           -2.008386           -1.644901
H             -3.816909           -2.328092            0.637662
O             -4.108339            1.901777            0.445227
O             -4.343420            0.003435           -1.205082
H             -4.298608           -0.963199           -1.336779
O             -4.000216           -0.616714            1.286736
40
probe O, IM3, 1 water
P             -3.329196           -0.401954            0.032753
O             -3.816969           -0.804484            1.395456
O             -3.597626           -1.192276           -1.221994
O             -6.202859           -2.085584           -1.793662
H             -6.449094           -2.667769           -1.056074
H             -5.298256           -1.769961           -1.566777
C              2.495365           -1.185901            2.123430
C              3.154367           -1.603728            0.821787
O              2.598162           -2.406496            0.042232
C              1.666552            0.115768            1.957746
C              0.471089           -0.014529            1.069967
C             -0.835320           -0.263641            1.380802
C             -0.698970           -0.060047           -0.820004
N             -1.555055           -0.302922            0.188738
H              1.845917           -1.998955            2.458170
H              2.313145            0.917418            1.583078
H              1.314449            0.416087            2.949184
H             -1.313666           -0.413992            2.335702
H             -0.957908           -0.006443           -1.866799
N              4.348446           -1.028273            0.559734
C              4.981129           -0.995126           -0.760701
C              5.057895            0.443430           -1.284519
C              3.681871            1.117743           -1.316854
O              2.735307            0.476172           -1.890091
O              3.547028            2.250613           -0.771957
H              4.389185           -1.622363           -1.427551
H              5.463952            0.422172           -2.304191
H              5.738465            1.036819           -0.665002
H              4.675525           -0.336995            1.227516
H              1.372680            0.292365           -0.893425
N              0.518205            0.106687           -0.314357
H              5.987829           -1.421279           -0.696077
H              3.253239           -1.005747            2.893444
O             -3.695586            1.148278           -0.322058
C             -3.473517            2.210883            0.645992
H             -3.598543            1.826277            1.664002
H             -4.259006            2.947436            0.458915
C             -2.149966            2.811152            0.473697
C             -1.048891            3.289177            0.322326
H             -0.070425            3.704930            0.190379
40
S probe, IM3, 1 water
P              3.155404           -0.418322           -0.541449
O              3.297750           -0.065701           -1.998866
O              3.837403           -1.595677            0.120239
O              6.583614           -1.663505            0.654151
H              7.026805           -1.502506           -0.195134
H              5.622599           -1.613490            0.443239
C             -2.266386           -0.686844            2.397096
C             -2.920609            0.446977            1.628870
O             -2.279443            1.475140            1.325475
C             -1.674229           -1.760815            1.445577
C             -0.551360           -1.277451            0.584859
C              0.798952           -1.308235            0.787451
C              0.439110           -0.349969           -1.177956
N              1.407045           -0.733827           -0.327326
H             -1.472987           -0.266422            3.020540
H             -2.470421           -2.166308            0.811139
H             -1.297387           -2.581417            2.063293
H              1.375560           -1.695587            1.613349
H              0.594574            0.134306           -2.129092
N             -4.209214            0.250407            1.274804
C             -4.913580            1.027169            0.252372
C             -5.322750            0.127018           -0.918617
C             -4.125327           -0.614693           -1.522402
O             -3.100728            0.088054           -1.826949
O             -4.202959           -1.866653           -1.681009
H             -4.243383            1.819751           -0.081274
H             -5.776806            0.753879           -1.696996
H             -6.074216           -0.600087           -0.593850
H             -4.612880           -0.651688            1.507968
H             -1.657594           -0.466592           -1.113007
N             -0.738246           -0.679116           -0.657593
H             -5.802179            1.494460            0.690134
H             -2.996692           -1.180954            3.047018
C              2.870064            2.655341           -0.306045
H              3.234419            2.540345           -1.331055
H              3.340593            3.548323            0.118611
C              1.419803            2.764086           -0.270790
C              0.210809            2.825173           -0.240925
H             -0.858973            2.857880           -0.205668
S              3.540546            1.245556            0.713879
34
ATP, TS2, 1 water
P              3.802018           -0.304657           -0.062698
O              4.183514           -0.228924            1.411158
O              3.773487           -1.580728           -0.890099
O              3.732953            1.125727           -0.883855
O              5.931071            0.024726           -0.639184
H              6.348623            0.322286            0.185586
H              4.689983            1.260834           -1.101178
C             -1.924506            2.308450            0.604109
C             -2.638589            1.618563           -0.543368
O             -2.086552            1.462159           -1.653765
C             -1.213620            1.292654            1.538953
C             -0.072344            0.556327            0.911934
C              1.272898            0.815796            0.933424
C              0.990837           -0.992157           -0.274823
N              1.920888           -0.156197            0.188223
H             -1.191265            3.002943            0.185735
H             -1.948305            0.576234            1.924638
H             -0.822514            1.849884            2.395811
H              1.813746            1.611614            1.422512
H              1.174826           -1.861491           -0.886069
N             -3.883164            1.169184           -0.269620
C             -4.610241            0.189153           -1.078876
C             -4.844663           -1.097686           -0.279540
C             -3.533387           -1.687441            0.252394
O             -2.591616           -1.864872           -0.592636
O             -3.443591           -1.952367            1.486825
H             -4.017808           -0.008880           -1.972534
H             -5.322382           -1.834584           -0.937948
H             -5.524037           -0.905002            0.557355
H             -4.206856            1.284318            0.685914
H             -1.109740           -1.074383           -0.082042
N             -0.217268           -0.591900            0.146669
H             -5.570278            0.611765           -1.394013
H             -2.639884            2.878983            1.207018
35
ATP, TS2', 1 water
C              0.127812            0.718218           -0.883721
N              0.202579           -0.490501           -0.200780
C             -1.195042            1.059604           -0.899614
C             -1.013667           -0.863214            0.183676
N             -1.897660            0.063247           -0.227524
H             -6.440928           -0.013016            0.347453
O             -5.831326           -0.692068            0.678829
P             -3.662530            0.011824            0.013061
H              1.074921           -1.036015            0.006375
H             -1.693766            1.913660           -1.329376
H             -1.249995           -1.763687            0.730570
C              1.312842            1.429599           -1.453856
C              2.067778            2.340185           -0.449207
H              2.007893            0.697270           -1.879808
H              0.958591            2.060479           -2.274554
C              2.738292            1.536763            0.650243
H              1.368964            3.041629            0.013814
H              2.814362            2.912195           -1.011061
O              2.168591            1.331955            1.743518
N              3.960337            1.044129            0.351029
C              4.624310           -0.031686            1.090315
H              4.296074            1.207435           -0.593405
C              4.769082           -1.279388            0.211141
H              4.024154           -0.245464            1.975004
H              5.611822            0.305852            1.422100
C              3.421133           -1.744256           -0.349658
H              5.195634           -2.087149            0.819824
H              5.458666           -1.083014           -0.616392
O              2.462993           -1.886055            0.486699
O              3.315232           -1.948809           -1.592719
H             -4.550630           -0.269955            1.844115
O             -4.165511            1.253132           -0.655957
O             -3.865521           -1.423728           -0.684979
H             -4.819295           -1.620811           -0.455433
O             -3.595778           -0.073155            1.618343
40
O probe, TS2, 1 water
P             -3.243317           -0.633793            0.071215
O             -3.701882           -0.369931            1.474904
O             -3.190740           -2.084259           -0.595941
O             -5.404854           -1.171766           -0.565644
H             -5.863032           -1.368225            0.268067
H             -4.208327           -2.184088           -0.755146
C              2.725301           -2.366471            0.551744
C              3.326531           -1.563484           -0.586987
O              2.749927           -1.468583           -1.691526
C              1.883224           -1.477473            1.505722
C              0.636323           -0.917515            0.899847
C             -0.644479           -1.393803            0.922716
C             -0.659960            0.486314           -0.238890
N             -1.443177           -0.510656            0.202138
H              2.097655           -3.153805            0.126216
H              2.504198           -0.659418            1.888012
H              1.590305           -2.092970            2.361642
H             -1.049654           -2.276983            1.392385
H             -0.982308            1.333524           -0.822638
N              4.495698           -0.945439           -0.309125
C              5.059439            0.153589           -1.096369
C              5.083314            1.446500           -0.272614
C              3.693483            1.810738            0.261361
O              2.734124            1.825508           -0.584245
O              3.560141            2.059854            1.494060
H              4.444229            0.271842           -1.988500
H              5.439563            2.262427           -0.914744
H              5.781614            1.349741            0.565161
H              4.836464           -1.030223            0.643562
H              1.401726            0.879163           -0.066055
N              0.589100            0.261404            0.166574
H              6.075166           -0.104614           -1.413947
H              3.518637           -2.835017            1.143962
O             -3.365085            0.529558           -1.039899
C             -4.232199            1.677341           -0.810907
H             -5.128458            1.359246           -0.272011
H             -4.526857            2.011817           -1.808290
C             -3.522225            2.734861           -0.094330
C             -2.920995            3.604272            0.494585
H             -2.392112            4.375047            1.018046
40
S probe, TS2, 1 water
P             -2.981321           -0.691585            0.510365
O             -3.205827            0.110291            1.762921
O             -3.211517           -2.274914            0.395768
O             -5.264690           -1.072604            0.269567
H             -5.612261           -0.905314            1.161741
H             -4.250551           -2.231237            0.328621
C              2.635020           -1.321888           -1.996232
C              3.116100            0.089456           -1.714419
O              2.351852            1.071173           -1.831149
C              2.134930           -2.025568           -0.705633
C              0.902859           -1.422577           -0.111175
C             -0.414501           -1.739219           -0.295163
C             -0.330311           -0.047005            1.126174
N             -1.173653           -0.876580            0.491755
H              1.825025           -1.271279           -2.728544
H              2.936486           -2.032956            0.041642
H              1.912020           -3.066463           -0.958256
H             -0.869346           -2.505996           -0.902759
H             -0.615126            0.745299            1.800857
N              4.398466            0.197368           -1.302597
C              4.956565            1.375046           -0.633942
C              5.368731            1.032343            0.802544
C              4.208702            0.433292            1.604819
O              3.107468            1.083982            1.606428
O              4.387775           -0.664050            2.207136
H              4.194978            2.155138           -0.646218
H              5.702539            1.952974            1.298300
H              6.208414            0.329628            0.797984
H              4.905257           -0.672590           -1.170301
H              1.767473            0.135883            1.142759
N              0.917706           -0.363574            0.787796
H              5.825248            1.739049           -1.192736
H              3.447290           -1.925553           -2.415225
C             -4.368850            1.608495           -0.999982
H             -5.199395            1.093588           -0.509778
H             -4.702869            1.936753           -1.990340
C             -3.885600            2.733552           -0.215476
C             -3.484296            3.671890            0.436727
H             -3.129091            4.497423            1.019408
S             -3.061281            0.333812           -1.352883
37
ATP, IM3, 2 water
P              3.469212           -1.065977           -0.539474
O              4.096951           -1.033979            0.865643
O              3.318403           -2.448408           -1.168274
O              3.922884            0.069345           -1.468110
O              4.401615            2.481575           -0.169477
H              4.241865            1.641232           -0.668678
H              4.228115            2.215189            0.760064
O              3.848105            1.235756            2.359248
H              2.893330            1.389649            2.456460
H              3.909077            0.395220            1.827182
C             -1.791364            2.319300           -0.379158
C             -2.704450            1.347828           -1.103272
O             -2.308939            0.706546           -2.100237
C             -1.050729            1.639787            0.803923
C             -0.075146            0.579339            0.403594
C              1.267866            0.663095            0.153342
C              0.676353           -1.434649           -0.160396
N              1.721007           -0.600404           -0.201000
H             -1.064501            2.709663           -1.096249
H             -1.784199            1.219909            1.501690
H             -0.498744            2.417755            1.340220
H              1.929601            1.514544            0.189462
H              0.705972           -2.490331           -0.381188
N             -3.942187            1.206382           -0.579755
C             -4.846236            0.094844           -0.882241
C             -5.097837           -0.750101            0.371753
C             -3.792075           -1.255693            0.996234
O             -2.966808           -1.845274            0.218999
O             -3.593280           -1.057675            2.230215
H             -4.384416           -0.502492           -1.668707
H             -5.712390           -1.615356            0.091381
H             -5.655078           -0.169489            1.114306
H             -4.134101            1.718845            0.275500
H             -1.369785           -1.163066            0.276176
N             -0.414245           -0.751876            0.202096
H             -5.795424            0.485390           -1.264324
H             -2.369277            3.158693            0.022701
38
ATP, IM3', 2 water
C              0.241920            1.413870           -0.406743
N              0.233777            0.074396           -0.778699
C             -1.069670            1.772669           -0.270617
C             -1.021392           -0.360599           -0.856603
N             -1.848142            0.655770           -0.559634
O             -2.505589           -1.674879            2.212882
H             -3.396780           -2.333326           -0.470692
O             -3.007664           -3.144637           -0.057721
P             -3.629314            0.535034           -0.390837
H              1.075452           -0.522399           -0.958776
H             -1.512679            2.719036           -0.000518
H             -1.321381           -1.361942           -1.122826
H             -3.026878           -2.025602            2.955014
H             -2.649198           -2.316724            1.468987
C              1.489954            2.212499           -0.205769
C              2.093624            2.107440            1.220774
H              2.240389            1.911125           -0.944945
H              1.250208            3.263965           -0.389958
C              2.593822            0.705428            1.515136
H              1.335135            2.366921            1.963996
H              2.914427            2.829221            1.292719
O              1.859912           -0.142228            2.066481
N              3.855914            0.438723            1.112159
C              4.403631           -0.909765            0.948369
H              4.334280            1.178616            0.607235
C              4.716451           -1.187064           -0.527657
H              3.665477           -1.615781            1.329659
H              5.314524           -1.013212            1.547261
C              3.493252           -0.950703           -1.420192
H              5.032461           -2.233439           -0.625510
H              5.541775           -0.551679           -0.865026
O              2.418688           -1.569779           -1.106058
O              3.596335           -0.152431           -2.395318
H             -3.765445           -3.727460            0.117117
O             -3.972704           -0.768165           -1.082220
O             -3.776075            0.445642            1.210154
H             -3.330800           -0.368029            1.611840
O             -4.188112            1.852767           -0.854450
43
probe O, IM3, 2 water
P              2.894022           -0.572649            0.280676
O              3.636616            0.226434            1.323005
O              3.167577           -2.024499           -0.005912
O              5.989077           -1.922059           -0.797974
H              5.053441           -2.098012           -0.566958
H              6.120033           -0.988544           -0.515814
O              6.138826            0.794845            0.131722
H              5.875145            1.295649           -0.659126
H              5.296108            0.675521            0.628065
C             -2.548971            2.082841            1.075528
C             -3.195217            1.384387           -0.107936
O             -2.526290            1.077028           -1.117085
C             -1.894759            1.088500            2.071510
C             -0.763926            0.299310            1.494469
C              0.572529            0.570981            1.433942
C              0.230758           -1.362201            0.401354
N              1.184279           -0.477657            0.749389
H             -1.784447            2.761272            0.685638
H             -2.655584            0.405706            2.464184
H             -1.510063            1.669890            2.914715
H              1.137788            1.408689            1.810655
H              0.393789           -2.281876           -0.139739
N             -4.513865            1.116094            0.004026
C             -5.270498            0.293742           -0.938265
C             -5.388102           -1.177743           -0.498716
C             -4.019607           -1.857221           -0.442528
O             -3.455641           -1.947829            0.703893
O             -3.501015           -2.256544           -1.524440
H             -4.785176            0.364475           -1.913616
H             -6.021659           -1.693720           -1.228523
H             -5.871184           -1.225598            0.482598
H             -4.955588            1.317361            0.894687
H             -1.862987           -1.401785            0.724071
N             -0.938753           -0.917763            0.846144
H             -6.272791            0.722276           -1.027960
H             -3.288932            2.673254            1.626169
C              2.934955            1.643302           -1.255538
H              3.442503            2.067093           -0.383446
H              3.533782            1.863023           -2.143302
C              1.587085            2.194634           -1.391843
C              0.470092            2.647934           -1.496355
H             -0.523587            3.037336           -1.581685
O              2.908529            0.192900           -1.157135
43
probe S, IM3, 2 water
P              2.720613           -0.617169            0.238809
O              3.392023            0.305671            1.230511
O              3.064442           -2.081381            0.091420
O              5.990571           -2.085665           -0.131349
H              5.021693           -2.219786           -0.080845
H              6.100018           -1.130029            0.076135
O              6.075183            0.706979            0.540259
H              6.044270            1.162044           -0.318341
H              5.131418            0.654777            0.821709
C             -2.735077            1.893778            1.438254
C             -3.318243            1.400414            0.126871
O             -2.609604            1.309475           -0.897987
C             -2.086981            0.748641            2.259379
C             -0.949087            0.064542            1.570718
C              0.376524            0.384729            1.499155
C              0.065679           -1.467667            0.318084
N              1.000850           -0.584940            0.717302
H             -1.978570            2.648426            1.206639
H             -2.849968            0.007854            2.519949
H             -1.716166            1.179669            3.194221
H              0.926939            1.203814            1.932890
H              0.239365           -2.333177           -0.303445
N             -4.624573            1.059014            0.148917
C             -5.321711            0.377509           -0.940658
C             -5.450309           -1.139249           -0.711474
C             -4.079543           -1.814890           -0.663450
O             -3.612699           -2.123031            0.489140
O             -3.462945           -1.997504           -1.751934
H             -4.779976            0.581269           -1.865990
H             -6.030837           -1.554631           -1.542825
H             -5.993099           -1.322614            0.221484
H             -5.090404            1.074997            1.050304
H             -2.020393           -1.586152            0.658550
N             -1.105142           -1.098016            0.824337
H             -6.320958            0.813799           -1.030225
H             -3.509922            2.357444            2.057406
C              2.819322            2.025869           -1.380016
H              3.553737            2.213599           -0.591615
H              3.205320            2.463091           -2.307088
C              1.521649            2.589132           -1.041942
C              0.433757            3.038589           -0.758167
H             -0.527864            3.433707           -0.503797
S              2.783538            0.193268           -1.717008
37
ATP, TS2, 2 water
P              3.380843           -0.180087           -0.554351
O              3.678879           -0.384338            1.047918
O              3.253919           -1.442478           -1.394257
O              3.515537            1.243037           -1.075702
O              5.613044           -0.361499           -0.791119
H              5.737448           -1.320571           -0.882299
H              6.240940           -0.015429            0.578167
O              6.388998            0.155158            1.587099
H              6.424782            1.121639            1.682403
H              4.622669           -0.215338            1.290188
C             -2.324824            2.350989            0.464427
C             -3.116982            1.572415           -0.569318
O             -2.653258            1.346002           -1.707533
C             -1.519891            1.413762            1.404858
C             -0.416609            0.654708            0.738649
C              0.918093            0.942116            0.619614
C              0.581513           -0.961770           -0.412569
N              1.525140           -0.072890           -0.101349
H             -1.642252            3.024163           -0.060869
H             -2.206572            0.713271            1.894315
H             -1.075231            2.034498            2.188816
H              1.477395            1.785453            0.995368
H              0.734655           -1.872114           -0.969940
N             -4.326981            1.126031           -0.164811
C             -5.097873            0.086391           -0.849908
C             -5.243271           -1.153680            0.039240
C             -3.884607           -1.695733            0.498534
O             -3.003542           -1.895510           -0.404467
O             -3.701434           -1.905824            1.733455
H             -4.575364           -0.157423           -1.775217
H             -5.757527           -1.934816           -0.535544
H             -5.858492           -0.922492            0.915070
H             -4.573900            1.302146            0.804513
H             -1.494518           -1.062005           -0.043962
N             -0.596742           -0.553020            0.080063
H             -6.088172            0.474681           -1.110895
H             -2.998868            2.953249            1.083520
38
ATP, TS2', 2 water
C              0.519352            0.658022           -0.949004
N              0.546086           -0.460225           -0.124960
C             -0.780334            1.081783           -0.963461
C             -0.677553           -0.698798            0.341671
N             -1.516035            0.227993           -0.149318
O             -6.176841           -1.652920           -0.679017
H             -5.842042            1.031099            0.787418
O             -5.475365            0.153224            0.981471
P             -3.294223            0.318930            0.134134
H              1.391646           -1.025349            0.125872
H             -1.239638            1.909805           -1.479187
H             -0.947704           -1.508332            1.002467
H             -6.311131           -2.488835           -0.200913
H             -6.120891           -0.926981            0.043398
C              1.724395            1.220593           -1.631976
C              2.550847            2.213081           -0.770574
H              2.370247            0.402127           -1.969715
H              1.383763            1.757273           -2.522533
C              3.189712            1.527151            0.422183
H              1.903034            3.013168           -0.402727
H              3.320334            2.654879           -1.412665
O              2.616561            1.486982            1.531900
N              4.387964            0.948096            0.188538
C              5.007180           -0.055091            1.057669
H              4.725481            0.977911           -0.768603
C              5.093582           -1.407932            0.340799
H              4.401425           -0.130624            1.960854
H              6.009763            0.277516            1.346528
C              3.724044           -1.876396           -0.163444
H              5.484164           -2.152029            1.046955
H              5.790311           -1.346330           -0.501587
O              2.765468           -1.877913            0.683491
O              3.605085           -2.218134           -1.374970
H             -4.081805            0.161411            2.029938
O             -3.659003            1.618587           -0.520882
O             -3.585641           -1.072361           -0.595213
H             -4.557095           -1.344538           -0.673376
O             -3.127762            0.183579            1.732328
43
probe O, TS2, 2 water
P              2.845422           -0.971737           -0.335139
O              3.239583           -0.706838            1.175463
O              2.618534           -2.322147           -0.968952
O              4.883812           -1.171596           -0.753619
H              5.009824           -2.135093           -0.790137
H              5.453606           -0.782233            0.211685
O              5.675336           -0.355322            1.364041
H              5.800186            0.605821            1.276221
H              4.296874           -0.516976            1.381989
C             -2.442543            2.327623            0.274579
C             -3.308553            1.581902           -0.723406
O             -2.858633            1.211283           -1.828861
C             -1.804550            1.367299            1.314185
C             -0.793654            0.421779            0.748006
C              0.567212            0.530976            0.662360
C              0.013230           -1.395405           -0.245703
N              1.055876           -0.609953            0.041674
H             -1.657838            2.854904           -0.274187
H             -2.593834            0.802730            1.823935
H             -1.303175            1.980536            2.069124
H              1.221543            1.323500            0.991800
H              0.064415           -2.356995           -0.730798
N             -4.571661            1.327376           -0.317218
C             -5.462028            0.340750           -0.932149
C             -5.779072           -0.785738            0.057182
C             -4.511664           -1.472342            0.579301
O             -3.650376           -1.841027           -0.289720
O             -4.377950           -1.632207            1.827463
H             -4.963793           -0.049036           -1.820012
H             -6.397192           -1.535089           -0.454358
H             -6.356931           -0.396763            0.902105
H             -4.805672            1.608863            0.629987
H             -2.065020           -1.201582            0.053590
N             -1.109998           -0.801474            0.170989
H             -6.389512            0.829655           -1.248884
H             -3.042548            3.065047            0.819013
C              3.885187            1.406034           -1.252062
H              4.883095            0.984078           -1.385100
H              3.651592            2.025757           -2.121637
C              3.820666            2.205095           -0.028190
C              3.780136            2.861889            0.987252
H              3.742456            3.440382            1.888049
O              2.890303            0.352568           -1.289756
43
probe S, TS2, 2 water
P              2.803543           -1.161004           -0.333668
O              3.046829           -1.654995            1.125968
O              2.564009           -2.082574           -1.518142
O              4.639316           -0.960417           -0.718223
H              4.837051           -1.707351           -1.304278
H              5.272287           -1.090236            0.410600
O              5.406234           -1.276965            1.523764
H              5.541450           -0.410508            1.941057
H              4.317651           -1.479739            1.545067
C             -2.668421            1.129115            2.024814
C             -3.292807            1.541738            0.705175
O             -2.597620            1.954321           -0.237432
C             -2.247986           -0.365768            2.005551
C             -1.139740           -0.682991            1.052380
C              0.216986           -0.708053            1.246066
C             -0.138887           -1.214580           -0.848469
N              0.828802           -1.041594            0.052250
H             -1.789712            1.755714            2.195027
H             -3.121188           -0.983460            1.772645
H             -1.915833           -0.632034            3.012697
H              0.788733           -0.520129            2.140612
H              0.013879           -1.484528           -1.880815
N             -4.640457            1.394806            0.627438
C             -5.362355            1.333702           -0.644161
C             -5.837609           -0.096310           -0.935575
C             -4.656404           -1.070866           -0.831538
O             -3.666056           -0.826150           -1.603718
O             -4.702562           -1.993314            0.021655
H             -4.674516            1.668982           -1.420318
H             -6.259479           -0.127131           -1.946673
H             -6.618095           -0.391872           -0.228017
H             -5.086563            0.934790            1.412520
H             -2.260910           -1.043234           -0.790077
N             -1.336279           -1.012674           -0.280249
H             -6.212888            2.021705           -0.620919
H             -3.371290            1.281215            2.849517
C              4.246904            1.741148           -0.540456
H              4.811260            1.365622            0.316734
H              4.773686            1.451401           -1.450596
C              4.090332            3.185066           -0.461170
C              3.936789            4.383019           -0.397411
H              3.812081            5.443104           -0.339364
S              2.545174            0.978026           -0.525544
9
wB07XD, his
C             -0.602337            0.986422            0.000068
C             -1.144151           -0.271033            0.000046
C              0.988113           -0.543174           -0.000032
N             -0.142872           -1.226522            0.000156
H             -2.187991           -0.542601           -0.000112
H              1.982633           -0.960251           -0.000263
H              1.468120            1.518536            0.002480
N              0.761659            0.795400           -0.000499
H             -1.044023            1.968877           -0.000199
10
wB07XD, his+
C              0.677544            0.977410            0.000187
C             -0.681650            0.974825           -0.000039
C              0.002468           -1.136892            0.000143
H             -1.393736            1.781242           -0.000344
H              0.003835           -2.213403           -0.000334
H              2.031550           -0.679264           -0.000576
N              1.073988           -0.346368            0.000082
H              1.385932            1.787068            0.000086
H             -2.028351           -0.688015            0.002302
N             -1.072474           -0.350730           -0.000494
8
wB07XD, a1
P             -0.004873            0.000057            0.112856
O             -0.065915           -0.008947            1.600071
O              0.753203            1.243850           -0.546151
H              1.596074            1.468885           -0.121365
O             -1.415421            0.018292           -0.639516
H             -2.079351            0.594131           -0.228817
O              0.733855           -1.247871           -0.561209
H              0.510596           -2.106468           -0.168214
7
wB07XD, a2
P             -0.000561           -0.012411            0.151057
O              0.390080           -1.324060            0.789043
O             -1.202191           -0.385992           -0.908541
H             -1.597537            0.400469           -1.310684
O              1.210977            0.527903           -0.821851
H              1.609648           -0.181184           -1.346490
O             -0.399328            1.178009            0.990264
6
wB07XD, a3
P              0.129743           -0.019916           -0.001252
O              0.369135           -0.827580            1.292397
O             -1.509295            0.407459            0.015217
H             -2.066345           -0.381735            0.017160
O              0.335407           -0.851770           -1.285010
O              0.819779            1.356951           -0.022402
5
wB07XD, a4
P              0.000000            0.000000            0.000000
O              0.910846            0.910846            0.910846
O             -0.910846           -0.910846            0.910846
O              0.910846           -0.910846           -0.910846
O             -0.910846            0.910846           -0.910846
13
wB07XD, b1
P             -0.953909            0.193026           -0.051620
O             -0.563488            1.417793           -0.795633
O             -1.999799            0.529375            1.103765
O             -1.559523           -0.990524           -0.949155
H             -2.080926           -0.689334           -1.709585
H             -2.363512           -0.237981            1.573587
O              0.202234           -0.574940            0.746815
C              1.384755           -1.092302            0.058563
H              1.118366           -1.420080           -0.949115
H              1.688295           -1.966276            0.634440
C              2.453505           -0.104321            0.020581
C              3.355034            0.690680           -0.009435
H              4.151264            1.400314           -0.039620
12
wB07XD, b2
P              1.202188            0.117826            0.094126
O              1.904066            1.446319            0.001007
O              1.481554           -0.662888           -1.325063
O              1.446782           -0.832302            1.244009
H              1.250866           -1.601723           -1.280475
O             -0.409149            0.469168            0.011636
C             -1.364622           -0.610784            0.113822
H             -1.245898           -1.123872            1.072865
H             -1.193878           -1.338234           -0.687618
C             -2.709561           -0.063904            0.003434
C             -3.827581            0.371046           -0.084965
H             -4.819354            0.755915           -0.163112
11
wB07XD, b3
P             -1.252644            0.047479            0.006524
O             -1.508947           -0.912999           -1.171231
O             -1.914016            1.427738           -0.134178
O             -1.430420           -0.615316            1.387095
O              0.398409            0.456216           -0.091672
C              1.346890           -0.614260           -0.015221
H              1.234453           -1.288468           -0.872978
H              1.187000           -1.205773            0.894480
C              2.699786           -0.066365           -0.002524
C              3.819404            0.375650            0.008056
H              4.811521            0.766794            0.018667
13
wB07XD, c1
P             -1.021129           -0.326918           -0.051272
O             -0.689721           -1.545817           -0.839529
O             -2.517235            0.159522           -0.336803
O             -0.997183           -0.517900            1.544841
H             -0.244469           -1.030238            1.881667
H             -2.867196            0.856729            0.241373
C              1.672966            0.975134            0.538347
H              1.365527            0.873291            1.580207
H              2.285230            1.874983            0.451017
C              2.397275           -0.195585            0.086038
C              2.984225           -1.177106           -0.287232
H              3.502536           -2.048893           -0.617376
S              0.161351            1.374800           -0.483674
12
wB07XD, c2
P             -1.455776           -0.011919           -0.100363
O             -1.474367           -0.980222           -1.262971
O             -2.437454            1.131667           -0.008065
O             -1.610661           -0.861663            1.302216
H             -1.185995           -1.730504            1.255221
C              1.550572           -0.619171           -0.114017
H              1.345576           -1.094097           -1.074719
H              1.281204           -1.314157            0.684543
C              2.950148           -0.253044           -0.011979
C              4.107309            0.067680            0.074028
H              5.134699            0.343456            0.150144
S              0.487052            0.905191            0.034539
11
wB07XD, c3
P              1.514396           -0.090293           -0.000084
O              1.565191           -0.936313            1.285923
O              2.446206            1.134708            0.000657
O              1.565441           -0.934995           -1.286949
C             -1.558203           -0.626117            0.000434
H             -1.326199           -1.222657            0.885569
H             -1.325773           -1.223223           -0.884203
C             -2.961748           -0.256087           -0.000034
C             -4.121606            0.070067           -0.000400
H             -5.149812            0.352259           -0.000345
S             -0.479970            0.888352            0.000200
16
wB07XD, A1
C              2.608268           -0.736324           -0.002132
N              2.573257            0.649334            0.038297
C              1.328049           -1.162570           -0.054557
C              1.329631            1.081386            0.014211
N              0.524394           -0.007913           -0.046770
P             -1.175672            0.013514           -0.003655
H              3.384204            1.261419            0.075625
H              0.904451           -2.151531           -0.099692
H              1.004484            2.108571            0.036851
O             -1.525995           -0.149658            1.500721
H             -2.446205           -0.361985            1.747894
O             -1.502258            1.382303           -0.645348
H             -2.344487            1.820639           -0.421994
O             -1.711456           -1.126529           -0.909469
H             -1.762529           -2.028555           -0.541093
H              3.533594           -1.285084            0.004176
15
wB07XD, A2
C              2.573986           -0.747134            0.001045
N              2.566700            0.638133            0.000330
C              1.280344           -1.144318            0.000403
C              1.321888            1.086002           -0.000400
N              0.502085            0.017730           -0.000631
P             -1.228280            0.126814            0.000086
H              3.387234            1.236003           -0.001560
H              0.838812           -2.125575            0.000580
H              1.015482            2.118559           -0.001384
O             -1.535350           -0.755349            1.285405
H             -2.473723           -0.937483            1.461848
O             -1.667637            1.538636            0.006090
O             -1.534543           -0.743705           -1.293250
H             -2.470026           -0.953860           -1.453219
H              3.487850           -1.314859            0.002287
14
wB07XD, A3
C              2.586895           -0.726835           -0.017047
N              2.554532            0.655097           -0.050178
C              1.295828           -1.140032            0.053279
C              1.291554            1.072453           -0.002272
N              0.496461           -0.001357            0.062567
P             -1.304156            0.035697            0.118231
H              3.360360            1.268751           -0.095338
H              0.875129           -2.129180            0.102536
H              0.967575            2.098867           -0.012203
O             -1.682207           -1.151975            0.950396
O             -1.643787            1.452750            0.458333
O             -1.662897           -0.197445           -1.447658
H             -1.641978           -1.130904           -1.707257
H              3.509774           -1.279325           -0.040259
13
wB07XD, A4
C              2.591385           -0.720513            0.000037
N              2.555315            0.660269            0.000030
C              1.295748           -1.134480           -0.000109
C              1.280053            1.064909           -0.000089
N              0.489691           -0.006022           -0.000141
P             -1.376784            0.005575            0.000028
H              3.357654            1.278333            0.000276
H              0.882370           -2.128353            0.000020
H              0.953010            2.089813           -0.000246
O             -1.693638           -0.745679            1.291084
O             -1.659389            1.504123            0.000470
O             -1.693927           -0.744955           -1.291390
H              3.516204           -1.270568           -0.000038
21
wB07XD, B1
P             -0.230176            0.726506           -0.198905
C              3.424695           -0.254390            0.559765
C              2.414482            0.638859            0.632967
C              1.678281           -1.183517           -0.453336
N              1.312997            0.043791           -0.008483
H              2.356538            1.622220            1.066722
H              1.045941           -1.880682           -0.979368
H              3.464021           -2.208417           -0.323531
N              2.937561           -1.364264           -0.114647
O             -1.165905           -0.353233           -0.795565
C             -1.954278           -1.365617           -0.013814
H             -1.412106           -1.597094            0.903688
H             -1.960974           -2.233877           -0.669220
C             -3.282629           -0.854145            0.240008
C             -4.389297           -0.437855            0.454240
H             -5.372666           -0.068288            0.643565
O             -0.018672            1.870181           -1.224974
H             -0.786203            2.421573           -1.472502
O             -0.573996            1.169983            1.250203
H             -1.351393            1.740662            1.397708
H              4.436632           -0.205835            0.922118
20
wB07XD, B2
P             -0.311365            0.871687           -0.027618
C              3.138418           -0.710486            0.885269
C              2.032887           -0.005411            1.223249
C              1.852367           -0.592394           -0.919956
N              1.232646            0.063889            0.079045
H              1.734451            0.449317            2.151642
H              1.479311           -0.717611           -1.923067
H              3.660413           -1.601675           -0.991971
N              2.996847           -1.059506           -0.447426
O             -1.160999           -0.052714           -0.998759
C             -1.817757           -1.293653           -0.554097
H             -1.132148           -1.859344            0.080752
H             -1.981178           -1.850024           -1.475922
C             -3.073622           -1.028147            0.126436
C             -4.120690           -0.835227            0.684484
H             -5.046132           -0.660704            1.186356
O              0.099178            2.086806           -0.953138
H             -0.620089            2.680599           -1.226932
O             -0.825764            1.121010            1.334059
H              4.000454           -0.995443            1.462479
19
wB07XD, B3
P             -0.301216            0.934017            0.238432
C              2.873069           -1.441430            0.377552
C              1.616168           -1.114065            0.771904
C              2.308202            0.447502           -0.637015
N              1.276918            0.073351            0.129513
H              0.940205           -1.604255            1.450144
H              2.348125            1.326795           -1.256959
H              4.179566           -0.400957           -0.962075
N              3.278693           -0.452328           -0.499361
O             -1.117184            0.214431           -0.972622
C             -1.780756           -1.066259           -0.795006
H             -1.197697           -1.715140           -0.136827
H             -1.802338           -1.521100           -1.786069
C             -3.137152           -0.908280           -0.283382
C             -4.264103           -0.793804            0.121045
H             -5.261289           -0.689762            0.485400
O             -0.008421            2.333313           -0.199816
O             -0.846598            0.549140            1.578553
H              3.507448           -2.270051            0.639347
21
wB07XD, C1
P             -0.136421            0.287274            0.309136
C              3.589415           -0.713063            0.145240
C              2.338346           -0.923315            0.606326
C              2.328269            0.927557           -0.668601
N              1.545908            0.120824            0.092996
H              1.926615           -1.689583            1.240764
H              2.002977            1.807563           -1.199282
H              4.340241            0.848840           -1.118126
N              3.547408            0.432389           -0.636291
C             -2.727022           -1.224018           -0.082334
H             -2.563847           -1.591267            0.931714
H             -3.210358           -2.009658           -0.667242
C             -3.463716            0.017426           -0.113424
C             -4.033305            1.076363           -0.130983
H             -4.551379            2.009098           -0.143706
S             -1.041277           -1.094328           -0.928889
O             -0.367031            1.793374           -0.036770
H             -1.205582            2.064993           -0.456206
O             -0.283804           -0.018320            1.831970
H             -1.170106           -0.013555            2.239036
H              4.499735           -1.264902            0.302360
20
wB07XD, C2
P             -0.174218            0.304914            0.421308
C              3.598182           -0.661314            0.248164
C              2.357670           -0.799437            0.771106
C              2.285145            0.808982           -0.774730
N              1.539806            0.133347            0.123814
H              1.976673           -1.457258            1.533207
H              1.936781            1.590755           -1.428162
H              4.290816            0.682748           -1.270848
N              3.520289            0.340857           -0.704800
C             -2.685476           -1.256585           -0.101616
H             -2.535367           -1.637463            0.908778
H             -3.175809           -2.029583           -0.697117
C             -3.438676           -0.020215           -0.103167
C             -4.021101            1.032499           -0.094464
H             -4.549285            1.959159           -0.084109
S             -1.008531           -1.084117           -0.915499
O             -0.315545            1.788606           -0.141980
H             -1.219622            2.078347           -0.355681
O             -0.495491            0.063476            1.848468
H              4.518729           -1.174212            0.465539
19
wB07XD, C3
P             -0.090454            1.040309            0.474948
C              2.746429           -1.736268            0.241540
C              1.539524           -1.305101            0.689479
C              2.440488            0.330790           -0.501256
N              1.363406           -0.007465            0.218019
H              0.798537           -1.789804            1.300334
H              2.599471            1.272090           -0.999608
H              4.187457           -0.701828           -0.958126
N              3.284109           -0.697975           -0.496990
C             -1.856473           -1.048149           -0.998475
H             -1.021373           -1.675137           -0.681181
H             -2.162685           -1.385468           -1.991090
C             -2.963894           -1.136317           -0.066877
C             -3.891456           -1.217883            0.695555
H             -4.709235           -1.286788            1.376592
S             -1.238980            0.688513           -1.279918
O              0.427222            2.445042            0.362986
H              3.265691           -2.668174            0.381526
O             -0.726934            0.458698            1.701892
9
wB07XD, his
C             -0.595988            0.986330            0.000044
C             -1.141289           -0.266229            0.000039
C              0.981426           -0.545333           -0.000059
N             -0.146987           -1.222244            0.000137
H             -2.185932           -0.533230           -0.000043
H              1.974555           -0.965707           -0.000244
H              1.473392            1.508458            0.002061
N              0.762294            0.789634           -0.000375
H             -1.034056            1.970134           -0.000260
10
wB07XD, his+
C              0.674527            0.975705            0.000195
C             -0.681382            0.971232           -0.000080
C              0.004031           -1.132603            0.000113
H             -1.395049            1.776398           -0.000336
H              0.007012           -2.209701           -0.000153
H              2.029491           -0.677189           -0.000552
N              1.071085           -0.344212            0.000020
H              1.382215            1.786121            0.000206
H             -2.024365           -0.691485            0.001688
N             -1.068566           -0.351524           -0.000337
8
wB07XD, a1
P              0.004038           -0.001822            0.109269
O              0.058838           -0.018036            1.588064
O             -0.907757           -1.115704           -0.556438
H             -1.771343           -1.246135           -0.136119
O              1.393211           -0.202285           -0.629227
H              1.982091           -0.858352           -0.226926
O             -0.551107            1.333245           -0.543022
H             -0.216805            2.154060           -0.150994
7
wB07XD, a2
P             -0.000484            0.129586           -0.071642
O              0.445179            1.373108            0.641199
O             -1.170842           -0.510959            0.862525
H             -1.609921           -1.268094            0.452824
O              1.177437           -0.994730           -0.027329
H              1.621437           -1.047803            0.829597
O             -0.452306            0.179093           -1.502369
6
wB07XD, a3
P              0.125584           -0.023083           -0.001928
O              0.341846           -0.819064            1.291242
O             -1.477174            0.456771            0.016909
H             -2.071607           -0.302871            0.030962
O              0.293808           -0.872144           -1.267202
O              0.865001            1.315575           -0.041204
5
wB07XD, a4
P              0.000000            0.000000            0.000000
O              0.904036            0.904036            0.904036
O             -0.904036           -0.904036            0.904036
O              0.904036           -0.904036           -0.904036
O             -0.904036            0.904036           -0.904036
13
wB07XD, b1
P             -0.914308            0.195136           -0.039888
O             -0.400185            1.428651           -0.668726
O             -1.975110            0.514944            1.087287
O             -1.555217           -0.858443           -1.043553
H             -2.046227           -0.472861           -1.785441
H             -2.422310           -0.247836            1.485030
O              0.151725           -0.702317            0.729208
C              1.344016           -1.155468            0.052770
H              1.099002           -1.484132           -0.959800
H              1.695421           -2.013525            0.622604
C              2.368208           -0.112101            0.022030
C              3.226634            0.726085           -0.003000
H              3.985874            1.477530           -0.028616
12
wB07XD, b2
P              1.196297            0.098058            0.092153
O              1.918736            1.402965            0.208856
O              1.388340           -0.415158           -1.439948
O              1.462746           -1.041032            1.034948
H              1.179296           -1.351193           -1.560879
O             -0.397632            0.470197            0.150785
C             -1.337166           -0.608233            0.149351
H             -1.259582           -1.172340            1.081849
H             -1.135309           -1.287573           -0.685225
C             -2.684507           -0.059567            0.010705
C             -3.797900            0.375098           -0.102080
H             -4.788938            0.760681           -0.203031
11
wB07XD, b3
P             -1.240987            0.048184            0.008950
O             -1.483165           -1.020134           -1.061051
O             -1.920331            1.388397           -0.257538
O             -1.399929           -0.475700            1.438243
O              0.387894            0.455201           -0.137280
C              1.319648           -0.608487           -0.018889
H              1.220759           -1.301705           -0.860590
H              1.147722           -1.171658            0.904989
C              2.678856           -0.063751           -0.000973
C              3.797818            0.373379            0.010000
H              4.792631            0.761650            0.021524
13
wB07XD, c1
P             -0.980378           -0.329649           -0.048739
O             -0.612865           -1.521673           -0.845706
O             -2.482469            0.103350           -0.312080
O             -0.917235           -0.525191            1.530964
H             -0.180342           -1.063665            1.860796
H             -2.868283            0.772895            0.274509
C              1.627910            1.009370            0.519792
H              1.341773            0.933866            1.569042
H              2.265511            1.886016            0.399223
C              2.316176           -0.193426            0.079927
C              2.868624           -1.195584           -0.284493
H              3.358623           -2.087806           -0.608520
S              0.125793            1.395586           -0.477546
12
wB07XD, c2
P             -1.437096           -0.014995           -0.092023
O             -1.447289           -0.982732           -1.242264
O             -2.421341            1.113135           -0.002160
O             -1.564575           -0.850210            1.301499
H             -1.162759           -1.728770            1.257564
C              1.507991           -0.607276           -0.144297
H              1.322351           -1.060073           -1.118388
H              1.226992           -1.316249            0.636948
C              2.912600           -0.251447           -0.011360
C              4.067417            0.061606            0.098734
H              5.095951            0.332529            0.195440
S              0.475719            0.908666            0.018356
11
wB07XD, c3
P              1.491434           -0.090345            0.000019
O              1.526821           -0.930346            1.277211
O              2.429669            1.114987            0.000232
O              1.527062           -0.930083           -1.277339
C             -1.512330           -0.620258           -0.000071
H             -1.281540           -1.214112            0.886016
H             -1.281600           -1.214059           -0.886209
C             -2.922133           -0.256172           -0.000013
C             -4.079755            0.069359            0.000054
H             -5.109260            0.352520            0.000240
S             -0.467638            0.889800           -0.000062
16
wB07XD, A1
C              2.610277           -0.709799           -0.050669
N              2.555092            0.673085           -0.045459
C              1.339004           -1.153409           -0.005011
C              1.310587            1.083873            0.001102
N              0.522776           -0.013767            0.030417
P             -1.168549            0.001049            0.021624
H              3.357345            1.298986           -0.067560
H              0.926000           -2.147938            0.011392
H              0.970920            2.108092            0.017122
O             -1.475493           -1.286119            0.808485
H             -2.356516           -1.701393            0.749115
O             -1.495138            1.337059            0.708859
H             -2.310845            1.813321            0.465138
O             -1.770043            0.035996           -1.398479
H             -1.781078           -0.776907           -1.937175
H              3.543523           -1.244604           -0.080543
15
wB07XD, A2
C              2.565118           -0.752964            0.037156
N              2.562051            0.628245           -0.007397
C              1.272019           -1.143806            0.035378
C              1.322121            1.076396           -0.035443
N              0.502275            0.016139           -0.011081
P             -1.225472            0.124187           -0.012967
H              3.384539            1.224877           -0.017681
H              0.823106           -2.122641            0.062347
H              1.015598            2.109704           -0.072049
O             -1.683755           -0.751065            1.211364
H             -1.719557           -0.296702            2.069250
O             -1.618393            1.539920           -0.032337
O             -1.517542           -0.792150           -1.252135
H             -2.447396           -1.017518           -1.421801
H              3.477489           -1.322617            0.066098
14
wB07XD, A3
C              2.571353           -0.727292           -0.016448
N              2.539976            0.651026           -0.051533
C              1.282351           -1.137468            0.054734
C              1.282018            1.067928           -0.004134
N              0.489174           -0.000690            0.062174
P             -1.295203            0.038323            0.115404
H              3.346639            1.264862           -0.098456
H              0.856790           -2.125516            0.105349
H              0.956577            2.095299           -0.014944
O             -1.671109           -1.130360            0.959138
O             -1.625127            1.452602            0.437843
O             -1.652328           -0.215981           -1.431869
H             -1.655882           -1.150688           -1.683967
H              3.494048           -1.280250           -0.039328
13
wB07XD, A4
C              2.571006           -0.721240            0.000308
N              2.537681            0.655694            0.000195
C              1.277026           -1.130897           -0.000783
C              1.268356            1.062010           -0.000604
N              0.478995           -0.002979           -0.001419
P             -1.362962            0.006452            0.000227
H              3.341442            1.273146            0.001650
H              0.856129           -2.122614           -0.000900
H              0.942086            2.088467           -0.001311
O             -1.677707           -0.741050            1.282464
O             -1.642810            1.495326            0.000642
O             -1.680102           -0.740622           -1.281679
H              3.494661           -1.273247            0.000773
21
wB07XD, B1
P             -0.273578            0.736995           -0.275789
C              3.257325           -0.293479            0.837400
C              2.185340            0.514008            0.958383
C              1.750104           -1.014353           -0.618322
N              1.236825            0.049310            0.036943
H              1.987991            1.361038            1.594334
H              1.252644           -1.583344           -1.389892
H              3.564583           -1.974168           -0.457455
N              2.954290           -1.223352           -0.142218
O             -1.146860           -0.314288           -0.989603
C             -1.860605           -1.417555           -0.317149
H             -1.183156           -1.887053            0.397903
H             -2.085482           -2.109225           -1.124593
C             -3.067201           -0.920836            0.324361
C             -4.064063           -0.522632            0.858872
H             -4.952713           -0.168236            1.335539
O              0.005481            1.907305           -1.233904
H             -0.726895            2.318841           -1.729558
O             -0.736398            1.118045            1.143376
H             -1.474830            1.742799            1.271960
H              4.200539           -0.296698            1.355288
20
wB07XD, B2
P             -0.323894            0.847896           -0.095672
C              3.159826           -0.551091            0.893786
C              2.066107            0.194688            1.164196
C              1.790142           -0.738476           -0.834135
N              1.214139            0.069130            0.069399
H              1.805298            0.796349            2.018574
H              1.367258           -1.026385           -1.784362
H              3.598860           -1.740734           -0.830662
N              2.956842           -1.116361           -0.350343
O             -1.131612           -0.157890           -1.003711
C             -1.768235           -1.340350           -0.447701
H             -1.084221           -1.836399            0.244357
H             -1.941880           -1.992135           -1.301200
C             -3.025487           -1.001799            0.211420
C             -4.067914           -0.746192            0.747436
H             -4.993208           -0.514524            1.229225
O              0.063271            2.007416           -1.076684
H             -0.623173            2.665161           -1.277464
O             -0.862376            1.162358            1.233662
H              4.051715           -0.734920            1.467066
19
wB07XD, B3
P             -0.313579            0.899797            0.240157
C              2.873932           -1.419977            0.359967
C              1.607340           -1.127557            0.740926
C              2.296241            0.486141           -0.598413
N              1.261922            0.070470            0.132953
H              0.926025           -1.648450            1.392260
H              2.330058            1.388275           -1.187499
H              4.183950           -0.315403           -0.919640
N              3.276017           -0.397597           -0.473686
O             -1.094650            0.219000           -0.999667
C             -1.763897           -1.043232           -0.851936
H             -1.174912           -1.726259           -0.234833
H             -1.837227           -1.462609           -1.854565
C             -3.102745           -0.877110           -0.283471
C             -4.211324           -0.755183            0.161026
H             -5.195645           -0.644248            0.561038
O             -0.025785            2.307952           -0.136615
O             -0.880841            0.456633            1.542756
H              3.518777           -2.245546            0.605629
21
wB07XD, C1
P             -0.166786            0.298286            0.218511
C              3.542718           -0.722632            0.266002
C              2.264230           -0.938347            0.631707
C              2.339360            0.907277           -0.634592
N              1.510525            0.097525            0.061494
H              1.809564           -1.706536            1.235909
H              2.048824            1.789841           -1.183959
H              4.375042            0.843396           -0.938149
N              3.551596            0.421380           -0.513380
C             -2.664372           -1.243956           -0.035263
H             -2.462336           -1.618479            0.968129
H             -3.209842           -2.002846           -0.599100
C             -3.361741            0.027320           -0.014719
C             -3.889153            1.105460            0.012493
H             -4.370641            2.059368            0.035183
S             -1.049472           -1.128693           -0.949382
O             -0.351484            1.776035           -0.208169
H             -1.157416            2.073413           -0.670729
O             -0.372344            0.060123            1.734389
H             -1.212385            0.284728            2.176051
H              4.442054           -1.270419            0.488789
20
wB07XD, C2
P             -0.196867            0.325653            0.368680
C              3.552072           -0.661192            0.329953
C              2.301553           -0.768455            0.828676
C              2.279077            0.777072           -0.771537
N              1.511864            0.144797            0.132111
H              1.894071           -1.391488            1.607735
H              1.949240            1.536809           -1.462161
H              4.289316            0.617497           -1.221610
N              3.503594            0.303017           -0.658698
C             -2.617337           -1.282704           -0.086413
H             -2.442102           -1.669775            0.916669
H             -3.136464           -2.040657           -0.674489
C             -3.361935           -0.035727           -0.051654
C             -3.936693            1.018330           -0.016125
H             -4.458865            1.949782            0.017602
S             -0.987130           -1.088369           -0.933547
O             -0.310006            1.779499           -0.236118
H             -1.204471            2.110690           -0.426690
O             -0.566979            0.116769            1.780111
H              4.463626           -1.172528            0.586255
19
wB07XD, C3
P             -0.107460            0.997146            0.482093
C              2.777647           -1.690646            0.226691
C              1.560580           -1.298340            0.674406
C              2.418226            0.368328           -0.492671
N              1.352534           -0.005950            0.216276
H              0.830838           -1.806860            1.281548
H              2.550345            1.321187           -0.980192
H              4.190963           -0.606777           -0.957609
N              3.286658           -0.632628           -0.496986
C             -1.824281           -1.033115           -0.993783
H             -0.999336           -1.656472           -0.644714
H             -2.117079           -1.393247           -1.981041
C             -2.953265           -1.103753           -0.078846
C             -3.894226           -1.171198            0.665003
H             -4.727850           -1.227821            1.330236
S             -1.220182            0.683281           -1.274571
O              0.386204            2.403071            0.420498
H              3.322933           -2.608801            0.358768
O             -0.748507            0.363365            1.668867
9
wB07XD, his
C             -0.595547            0.985293            0.000043
C             -1.140955           -0.265482            0.000048
C              0.981288           -0.544261           -0.000060
N             -0.147116           -1.222158            0.000143
H             -2.186347           -0.532524           -0.000042
H              1.974444           -0.965430           -0.000242
H              1.471486            1.506778            0.002250
N              0.762208            0.789083           -0.000414
H             -1.033942            1.969400           -0.000258
10
wB07XD, his+
C              0.674878            0.973983            0.000214
C             -0.679590            0.971016           -0.000072
C              0.002809           -1.131591            0.000134
H             -1.391993            1.777317           -0.000346
H              0.004598           -2.208163           -0.000146
H              2.026086           -0.677857           -0.000552
N              1.070479           -0.345179            0.000008
H              1.383184            1.783878            0.000192
H             -2.022500           -0.687771            0.001853
N             -1.068759           -0.350228           -0.000387
9
Structure 1 -226.217272
C             -0.595547            0.985293            0.000043
C             -1.140955           -0.265482            0.000048
C              0.981288           -0.544261           -0.000060
N             -0.147116           -1.222158            0.000143
H             -2.186347           -0.532524           -0.000042
H              1.974444           -0.965430           -0.000242
H              1.471486            1.506778            0.002250
N              0.762208            0.789083           -0.000414
H             -1.033942            1.969400           -0.000258
8
wB07XD, a1
P              0.002097           -0.002041            0.110597
O              0.031104           -0.027224            1.591925
O             -1.000580           -1.024769           -0.575848
H             -1.872525           -1.076787           -0.163252
O              1.379374           -0.329719           -0.609347
H              1.879342           -1.056721           -0.216355
O             -0.414219            1.382114           -0.547852
H             -0.003706            2.160906           -0.150381
7
wB07XD, a2
P              0.000123            0.148054            0.009184
O             -0.391313            0.965463           -1.189187
O              1.197131           -0.833210           -0.508792
H              1.595003           -1.347589            0.202431
O             -1.199548           -0.886737            0.401609
H             -1.597102           -1.310429           -0.367337
O              0.393762            0.809136            1.299764
6
wB07XD, a3
P              0.126342           -0.020232           -0.001244
O              0.360620           -0.819604            1.287467
O             -1.493375            0.416339            0.013406
H             -2.062277           -0.359407            0.019081
O              0.326739           -0.854660           -1.272956
O              0.826910            1.340786           -0.027970
5
wB07XD, a4
P              0.000000            0.000000            0.000000
O              0.904787            0.904787            0.904787
O             -0.904787           -0.904787            0.904787
O              0.904787           -0.904787           -0.904787
O             -0.904787            0.904787           -0.904787
13
wB07XD, b1
P             -0.945837            0.190467           -0.052634
O             -0.531306            1.389290           -0.812798
O             -1.965135            0.564547            1.099311
O             -1.581205           -0.980966           -0.924720
H             -2.099434           -0.686391           -1.684599
H             -2.343854           -0.178261            1.587656
O              0.196139           -0.586394            0.740207
C              1.364489           -1.098188            0.062366
H              1.106113           -1.427405           -0.946912
H              1.678950           -1.968513            0.636708
C              2.432608           -0.105496            0.020746
C              3.331263            0.689008           -0.012278
H              4.127675            1.399805           -0.044347
12
wB07XD, b2
P              1.196146            0.111935            0.092712
O              1.888933            1.439517            0.063723
O              1.464120           -0.588871           -1.354858
O              1.453159           -0.886656            1.187251
H              1.270651           -1.532953           -1.360025
O             -0.405768            0.459412            0.045124
C             -1.351515           -0.610185            0.123721
H             -1.250498           -1.133651            1.078745
H             -1.178734           -1.330035           -0.683570
C             -2.697884           -0.062680            0.003826
C             -3.813963            0.369197           -0.090998
H             -4.806985            0.752403           -0.175055
11
wB07XD, b3
P             -1.244385            0.048996            0.006548
O             -1.503813           -0.918465           -1.153002
O             -1.894948            1.422358           -0.151949
O             -1.432529           -0.592176            1.385769
O              0.393879            0.442953           -0.091257
C              1.333638           -0.616259           -0.015783
H              1.229000           -1.289580           -0.874625
H              1.180438           -1.209206            0.893749
C              2.687743           -0.066008           -0.001799
C              3.804911            0.375459            0.008770
H              4.797874            0.767323            0.019032
13
wB07XD, c1
P             -1.010318           -0.327475           -0.048273
O             -0.655450           -1.537508           -0.826062
O             -2.495157            0.141960           -0.352936
O             -0.995026           -0.510583            1.536000
H             -0.261908           -1.036619            1.883153
H             -2.870936            0.825445            0.218243
C              1.645899            0.983772            0.531210
H              1.350425            0.882496            1.576264
H              2.263717            1.878762            0.441101
C              2.374886           -0.189107            0.081961
C              2.970363           -1.165674           -0.282894
H              3.497030           -2.036374           -0.606025
S              0.149664            1.367095           -0.476644
12
wB07XD, c2
P             -1.444970           -0.011748           -0.093168
O             -1.477821           -0.969436           -1.253238
O             -2.413811            1.130519            0.008665
O             -1.585319           -0.857061            1.296586
H             -1.190409           -1.735030            1.244372
C              1.530519           -0.612559           -0.134978
H              1.346998           -1.077282           -1.104640
H              1.260449           -1.321189            0.650761
C              2.931197           -0.246539           -0.010536
C              4.086065            0.067955            0.092285
H              5.114331            0.340666            0.181690
S              0.479507            0.892733            0.020538
11
wB07XD, c3
P              1.498279           -0.087215            0.000027
O              1.552818           -0.928222            1.277876
O              2.422005            1.131580            0.000124
O              1.552997           -0.928153           -1.277860
C             -1.535639           -0.623154           -0.000119
H             -1.313196           -1.222700            0.884971
H             -1.313307           -1.222574           -0.885322
C             -2.940464           -0.248132           -0.000001
C             -4.098289            0.075575            0.000105
H             -5.127837            0.357056            0.000210
S             -0.468504            0.873067           -0.000082
16
wB07XD, A1
C              2.599982           -0.732216           -0.000573
N              2.565228            0.649416            0.008623
C              1.323202           -1.156921           -0.012155
C              1.325596            1.077592            0.004432
N              0.522877           -0.007326           -0.010268
P             -1.168822            0.012021           -0.003176
H              3.374253            1.261610            0.015564
H              0.898775           -2.147116           -0.021447
H              1.001993            2.105728            0.009377
O             -1.540824           -0.531970            1.392174
H             -2.460522           -0.797532            1.561440
O             -1.507203            1.485370           -0.279950
H             -2.247007            1.898788            0.193557
O             -1.703658           -0.833743           -1.177198
H             -1.656220           -1.803101           -1.129997
H              3.525121           -1.281311            0.000242
15
wB07XD, A2
C              2.562135           -0.744523            0.000018
N              2.555403            0.636022            0.000006
C              1.272764           -1.139556           -0.000033
C              1.315626            1.080823           -0.000036
N              0.497789            0.018254           -0.000039
P             -1.220785            0.124676            0.000001
H              3.373831            1.233505           -0.000088
H              0.830630           -2.121107           -0.000087
H              1.010139            2.114215            0.000011
O             -1.527931           -0.743809            1.281309
H             -2.459380           -0.940263            1.455393
O             -1.660878            1.529352            0.000191
O             -1.528077           -0.743519           -1.281444
H             -2.459513           -0.940288           -1.455234
H              3.475663           -1.312792            0.000074
14
wB07XD, A3
C              2.571911           -0.724980           -0.016497
N              2.540577            0.652075           -0.049893
C              1.285175           -1.135511            0.054512
C              1.283594            1.067644           -0.001610
N              0.489699           -0.000270            0.064476
P             -1.293400            0.036789            0.115146
H              3.344725            1.264746           -0.096455
H              0.863829           -2.125066            0.102819
H              0.961423            2.095240           -0.012454
O             -1.675140           -1.132123            0.959295
O             -1.635335            1.449975            0.438193
O             -1.650188           -0.213999           -1.436258
H             -1.633900           -1.144652           -1.690742
H              3.494218           -1.278501           -0.040713
13
wB07XD, A4
C              2.572430           -0.718929           -0.000023
N              2.538602            0.656851           -0.000080
C              1.280933           -1.129469            0.000072
C              1.270211            1.061479            0.000092
N              0.480116           -0.003131            0.000077
P             -1.360755            0.005479           -0.000017
H              3.339936            1.273237            0.000037
H              0.864650           -2.122769            0.000100
H              0.946619            2.088163            0.000104
O             -1.680918           -0.741285            1.283328
O             -1.651865            1.494473           -0.000018
O             -1.680799           -0.741263           -1.283400
H              3.496290           -1.270742           -0.000107
21
wB07XD, B1
P             -0.235939            0.719801           -0.210388
C              3.396606           -0.241683            0.590754
C              2.379376            0.636245            0.664209
C              1.683765           -1.162784           -0.464945
N              1.298728            0.045904           -0.003979
H              2.303701            1.610065            1.117408
H              1.068493           -1.856824           -1.015738
H              3.470219           -2.172102           -0.328401
N              2.933711           -1.338781           -0.111422
O             -1.156516           -0.362627           -0.806585
C             -1.922976           -1.369172           -0.041044
H             -1.370347           -1.627046            0.863180
H             -1.960554           -2.228195           -0.706661
C             -3.245245           -0.853385            0.254835
C             -4.342444           -0.435639            0.498714
H             -5.319984           -0.062939            0.715301
O             -0.027077            1.850070           -1.235366
H             -0.786413            2.398948           -1.495424
O             -0.595130            1.162195            1.223878
H             -1.359373            1.742887            1.371816
H              4.401558           -0.190259            0.971581
20
wB07XD, B2
P             -0.303501            0.856990           -0.086392
C              3.174156           -0.572366            0.876479
C              2.091967            0.184170            1.153208
C              1.788342           -0.754403           -0.835165
N              1.227264            0.062884            0.068394
H              1.849031            0.792708            2.007371
H              1.357110           -1.043706           -1.779721
H              3.585871           -1.770648           -0.844412
N              2.955081           -1.141167           -0.361629
O             -1.152110           -0.149409           -0.957720
C             -1.796078           -1.325493           -0.396019
H             -1.134184           -1.800474            0.331252
H             -1.927585           -1.999882           -1.240265
C             -3.079404           -0.993977            0.205979
C             -4.145941           -0.747936            0.696855
H             -5.092831           -0.525875            1.138161
O              0.085682            1.983150           -1.107802
H             -0.608394            2.615170           -1.343089
O             -0.811214            1.222017            1.244174
H              4.069966           -0.760213            1.441984
19
wB07XD, B3
P             -0.300209            0.921660            0.238508
C              2.862087           -1.426430            0.381483
C              1.610434           -1.102567            0.778428
C              2.288157            0.446232           -0.636944
N              1.265194            0.075735            0.133503
H              0.939366           -1.592384            1.462864
H              2.322485            1.321823           -1.263500
H              4.154739           -0.391934           -0.967228
N              3.258427           -0.444356           -0.499790
O             -1.105354            0.215730           -0.974019
C             -1.762010           -1.051958           -0.818441
H             -1.178398           -1.720297           -0.180158
H             -1.804757           -1.489333           -1.815952
C             -3.113471           -0.900580           -0.284816
C             -4.232591           -0.791967            0.135667
H             -5.226102           -0.693074            0.514189
O             -0.015419            2.319282           -0.185038
O             -0.852438            0.531950            1.566410
H              3.500505           -2.251424            0.645070
21
wB07XD, C1
P             -0.137925            0.288220            0.310990
C              3.570299           -0.710650            0.142434
C              2.322704           -0.922483            0.598375
C              2.314682            0.926159           -0.661133
N              1.533398            0.119221            0.090773
H              1.911006           -1.693084            1.228519
H              1.991311            1.808906           -1.189549
H              4.320108            0.853264           -1.109766
N              3.529286            0.434963           -0.630447
C             -2.688392           -1.225141           -0.088554
H             -2.531109           -1.590164            0.926946
H             -3.178282           -2.010073           -0.667614
C             -3.437863            0.013193           -0.116241
C             -4.026078            1.058919           -0.130919
H             -4.559028            1.984383           -0.141497
S             -1.031786           -1.078047           -0.926200
O             -0.370431            1.783268           -0.025776
H             -1.189296            2.067659           -0.464805
O             -0.288919           -0.026856            1.819244
H             -1.163658           -0.002608            2.240477
H              4.480306           -1.263390            0.297842
20
wB07XD, C2
P             -0.063352            1.090693            0.418804
C              2.500349           -1.830385            0.060565
C              1.290657           -1.384619            0.457898
C              2.412141            0.328717           -0.402012
N              1.247955           -0.021706            0.164339
H              0.464483           -1.892410            0.925350
H              2.678929            1.316755           -0.740868
H              4.110206           -0.756469           -0.847080
N              3.170595           -0.746165           -0.467548
C             -1.783573           -0.864918           -1.239208
H             -0.863675           -1.440648           -1.349265
H             -2.342451           -0.957897           -2.172879
C             -2.575851           -1.330043           -0.117232
C             -3.227850           -1.716032            0.813504
H             -3.807218           -2.061382            1.641219
S             -1.371319            0.936095           -1.178862
O              0.452338            2.470244            0.505022
H              2.943144           -2.809762            0.107950
O             -0.626645            0.381234            1.708074
H             -1.522676            0.610849            1.991905
19
wB07XD, C3
P             -0.084394            1.035245            0.478713
C              2.723344           -1.731125            0.242997
C              1.525437           -1.296923            0.696741
C              2.410495            0.317799           -0.517449
N              1.344130           -0.009639            0.213513
H              0.791635           -1.776022            1.321840
H              2.564874            1.253725           -1.028622
H              4.147293           -0.713279           -0.980782
N              3.250821           -0.705008           -0.510337
C             -1.822664           -1.021562           -1.008793
H             -0.985889           -1.649444           -0.697857
H             -2.126831           -1.353102           -2.003386
C             -2.933751           -1.141321           -0.080220
C             -3.861202           -1.250914            0.674911
H             -4.681602           -1.345923            1.351284
S             -1.237885            0.707296           -1.253454
O              0.431953            2.431819            0.368054
H              3.244070           -2.661421            0.388505
O             -0.718963            0.461538            1.700976
9
wB07XD, his
C             -0.595547            0.985293            0.000043
C             -1.140955           -0.265482            0.000048
C              0.981288           -0.544261           -0.000060
N             -0.147116           -1.222158            0.000143
H             -2.186347           -0.532524           -0.000042
H              1.974444           -0.965430           -0.000242
H              1.471486            1.506778            0.002250
N              0.762208            0.789083           -0.000414
H             -1.033942            1.969400           -0.000258
10
wB07XD, his+
C              0.674878            0.973983            0.000214
C             -0.679590            0.971016           -0.000072
C              0.002809           -1.131591            0.000134
H             -1.391993            1.777317           -0.000346
H              0.004598           -2.208163           -0.000146
H              2.026086           -0.677857           -0.000552
N              1.070479           -0.345179            0.000008
H              1.383184            1.783878            0.000192
H             -2.022500           -0.687771            0.001853
N             -1.068759           -0.350228           -0.000387
8
wB07XD, a1
P              0.002097           -0.002041            0.110597
O              0.031104           -0.027224            1.591925
O             -1.000580           -1.024769           -0.575848
H             -1.872525           -1.076787           -0.163252
O              1.379374           -0.329719           -0.609347
H              1.879342           -1.056721           -0.216355
O             -0.414219            1.382114           -0.547852
H             -0.003706            2.160906           -0.150381
7
wB07XD, a2
P              0.000123            0.148054            0.009184
O             -0.391313            0.965463           -1.189187
O              1.197131           -0.833210           -0.508792
H              1.595003           -1.347589            0.202431
O             -1.199548           -0.886737            0.401609
H             -1.597102           -1.310429           -0.367337
O              0.393762            0.809136            1.299764
6
wB07XD, a3
P              0.126342           -0.020232           -0.001244
O              0.360620           -0.819604            1.287467
O             -1.493375            0.416339            0.013406
H             -2.062277           -0.359407            0.019081
O              0.326739           -0.854660           -1.272956
O              0.826910            1.340786           -0.027970
5
wB07XD, a4
P              0.000000            0.000000            0.000000
O              0.904787            0.904787            0.904787
O             -0.904787           -0.904787            0.904787
O              0.904787           -0.904787           -0.904787
O             -0.904787            0.904787           -0.904787
13
wB07XD, b1
P             -0.945837            0.190467           -0.052634
O             -0.531306            1.389290           -0.812798
O             -1.965135            0.564547            1.099311
O             -1.581205           -0.980966           -0.924720
H             -2.099434           -0.686391           -1.684599
H             -2.343854           -0.178261            1.587656
O              0.196139           -0.586394            0.740207
C              1.364489           -1.098188            0.062366
H              1.106113           -1.427405           -0.946912
H              1.678950           -1.968513            0.636708
C              2.432608           -0.105496            0.020746
C              3.331263            0.689008           -0.012278
H              4.127675            1.399805           -0.044347
12
wB07XD, b2
P              1.196146            0.111935            0.092712
O              1.888933            1.439517            0.063723
O              1.464120           -0.588871           -1.354858
O              1.453159           -0.886656            1.187251
H              1.270651           -1.532953           -1.360025
O             -0.405768            0.459412            0.045124
C             -1.351515           -0.610185            0.123721
H             -1.250498           -1.133651            1.078745
H             -1.178734           -1.330035           -0.683570
C             -2.697884           -0.062680            0.003826
C             -3.813963            0.369197           -0.090998
H             -4.806985            0.752403           -0.175055
11
wB07XD, b3
P             -1.244385            0.048996            0.006548
O             -1.503813           -0.918465           -1.153002
O             -1.894948            1.422358           -0.151949
O             -1.432529           -0.592176            1.385769
O              0.393879            0.442953           -0.091257
C              1.333638           -0.616259           -0.015783
H              1.229000           -1.289580           -0.874625
H              1.180438           -1.209206            0.893749
C              2.687743           -0.066008           -0.001799
C              3.804911            0.375459            0.008770
H              4.797874            0.767323            0.019032
13
wB07XD, c1
P             -1.010318           -0.327475           -0.048273
O             -0.655450           -1.537508           -0.826062
O             -2.495157            0.141960           -0.352936
O             -0.995026           -0.510583            1.536000
H             -0.261908           -1.036619            1.883153
H             -2.870936            0.825445            0.218243
C              1.645899            0.983772            0.531210
H              1.350425            0.882496            1.576264
H              2.263717            1.878762            0.441101
C              2.374886           -0.189107            0.081961
C              2.970363           -1.165674           -0.282894
H              3.497030           -2.036374           -0.606025
S              0.149664            1.367095           -0.476644
12
wB07XD, c2
P             -1.444970           -0.011748           -0.093168
O             -1.477821           -0.969436           -1.253238
O             -2.413811            1.130519            0.008665
O             -1.585319           -0.857061            1.296586
H             -1.190409           -1.735030            1.244372
C              1.530519           -0.612559           -0.134978
H              1.346998           -1.077282           -1.104640
H              1.260449           -1.321189            0.650761
C              2.931197           -0.246539           -0.010536
C              4.086065            0.067955            0.092285
H              5.114331            0.340666            0.181690
S              0.479507            0.892733            0.020538
11
wB07XD, c3
P              1.498279           -0.087215            0.000027
O              1.552818           -0.928222            1.277876
O              2.422005            1.131580            0.000124
O              1.552997           -0.928153           -1.277860
C             -1.535639           -0.623154           -0.000119
H             -1.313196           -1.222700            0.884971
H             -1.313307           -1.222574           -0.885322
C             -2.940464           -0.248132           -0.000001
C             -4.098289            0.075575            0.000105
H             -5.127837            0.357056            0.000210
S             -0.468504            0.873067           -0.000082
16
wB07XD, A1
C              2.599982           -0.732216           -0.000573
N              2.565228            0.649416            0.008623
C              1.323202           -1.156921           -0.012155
C              1.325596            1.077592            0.004432
N              0.522877           -0.007326           -0.010268
P             -1.168822            0.012021           -0.003176
H              3.374253            1.261610            0.015564
H              0.898775           -2.147116           -0.021447
H              1.001993            2.105728            0.009377
O             -1.540824           -0.531970            1.392174
H             -2.460522           -0.797532            1.561440
O             -1.507203            1.485370           -0.279950
H             -2.247007            1.898788            0.193557
O             -1.703658           -0.833743           -1.177198
H             -1.656220           -1.803101           -1.129997
H              3.525121           -1.281311            0.000242
15
wB07XD, A2
C              2.562135           -0.744523            0.000018
N              2.555403            0.636022            0.000006
C              1.272764           -1.139556           -0.000033
C              1.315626            1.080823           -0.000036
N              0.497789            0.018254           -0.000039
P             -1.220785            0.124676            0.000001
H              3.373831            1.233505           -0.000088
H              0.830630           -2.121107           -0.000087
H              1.010139            2.114215            0.000011
O             -1.527931           -0.743809            1.281309
H             -2.459380           -0.940263            1.455393
O             -1.660878            1.529352            0.000191
O             -1.528077           -0.743519           -1.281444
H             -2.459513           -0.940288           -1.455234
H              3.475663           -1.312792            0.000074
14
wB07XD, A3
C              2.571911           -0.724980           -0.016497
N              2.540577            0.652075           -0.049893
C              1.285175           -1.135511            0.054512
C              1.283594            1.067644           -0.001610
N              0.489699           -0.000270            0.064476
P             -1.293400            0.036789            0.115146
H              3.344725            1.264746           -0.096455
H              0.863829           -2.125066            0.102819
H              0.961423            2.095240           -0.012454
O             -1.675140           -1.132123            0.959295
O             -1.635335            1.449975            0.438193
O             -1.650188           -0.213999           -1.436258
H             -1.633900           -1.144652           -1.690742
H              3.494218           -1.278501           -0.040713
13
wB07XD, A4
C              2.572430           -0.718929           -0.000023
N              2.538602            0.656851           -0.000080
C              1.280933           -1.129469            0.000072
C              1.270211            1.061479            0.000092
N              0.480116           -0.003131            0.000077
P             -1.360755            0.005479           -0.000017
H              3.339936            1.273237            0.000037
H              0.864650           -2.122769            0.000100
H              0.946619            2.088163            0.000104
O             -1.680918           -0.741285            1.283328
O             -1.651865            1.494473           -0.000018
O             -1.680799           -0.741263           -1.283400
H              3.496290           -1.270742           -0.000107
21
wB07XD, B1
P             -0.235939            0.719801           -0.210388
C              3.396606           -0.241683            0.590754
C              2.379376            0.636245            0.664209
C              1.683765           -1.162784           -0.464945
N              1.298728            0.045904           -0.003979
H              2.303701            1.610065            1.117408
H              1.068493           -1.856824           -1.015738
H              3.470219           -2.172102           -0.328401
N              2.933711           -1.338781           -0.111422
O             -1.156516           -0.362627           -0.806585
C             -1.922976           -1.369172           -0.041044
H             -1.370347           -1.627046            0.863180
H             -1.960554           -2.228195           -0.706661
C             -3.245245           -0.853385            0.254835
C             -4.342444           -0.435639            0.498714
H             -5.319984           -0.062939            0.715301
O             -0.027077            1.850070           -1.235366
H             -0.786413            2.398948           -1.495424
O             -0.595130            1.162195            1.223878
H             -1.359373            1.742887            1.371816
H              4.401558           -0.190259            0.971581
20
wB07XD, B2
P             -0.303501            0.856990           -0.086392
C              3.174156           -0.572366            0.876479
C              2.091967            0.184170            1.153208
C              1.788342           -0.754403           -0.835165
N              1.227264            0.062884            0.068394
H              1.849031            0.792708            2.007371
H              1.357110           -1.043706           -1.779721
H              3.585871           -1.770648           -0.844412
N              2.955081           -1.141167           -0.361629
O             -1.152110           -0.149409           -0.957720
C             -1.796078           -1.325493           -0.396019
H             -1.134184           -1.800474            0.331252
H             -1.927585           -1.999882           -1.240265
C             -3.079404           -0.993977            0.205979
C             -4.145941           -0.747936            0.696855
H             -5.092831           -0.525875            1.138161
O              0.085682            1.983150           -1.107802
H             -0.608394            2.615170           -1.343089
O             -0.811214            1.222017            1.244174
H              4.069966           -0.760213            1.441984
19
wB07XD, B3
P             -0.300209            0.921660            0.238508
C              2.862087           -1.426430            0.381483
C              1.610434           -1.102567            0.778428
C              2.288157            0.446232           -0.636944
N              1.265194            0.075735            0.133503
H              0.939366           -1.592384            1.462864
H              2.322485            1.321823           -1.263500
H              4.154739           -0.391934           -0.967228
N              3.258427           -0.444356           -0.499790
O             -1.105354            0.215730           -0.974019
C             -1.762010           -1.051958           -0.818441
H             -1.178398           -1.720297           -0.180158
H             -1.804757           -1.489333           -1.815952
C             -3.113471           -0.900580           -0.284816
C             -4.232591           -0.791967            0.135667
H             -5.226102           -0.693074            0.514189
O             -0.015419            2.319282           -0.185038
O             -0.852438            0.531950            1.566410
H              3.500505           -2.251424            0.645070
21
wB07XD, C1
P             -0.137925            0.288220            0.310990
C              3.570299           -0.710650            0.142434
C              2.322704           -0.922483            0.598375
C              2.314682            0.926159           -0.661133
N              1.533398            0.119221            0.090773
H              1.911006           -1.693084            1.228519
H              1.991311            1.808906           -1.189549
H              4.320108            0.853264           -1.109766
N              3.529286            0.434963           -0.630447
C             -2.688392           -1.225141           -0.088554
H             -2.531109           -1.590164            0.926946
H             -3.178282           -2.010073           -0.667614
C             -3.437863            0.013193           -0.116241
C             -4.026078            1.058919           -0.130919
H             -4.559028            1.984383           -0.141497
S             -1.031786           -1.078047           -0.926200
O             -0.370431            1.783268           -0.025776
H             -1.189296            2.067659           -0.464805
O             -0.288919           -0.026856            1.819244
H             -1.163658           -0.002608            2.240477
H              4.480306           -1.263390            0.297842
20
wB07XD, C2
P             -0.063352            1.090693            0.418804
C              2.500349           -1.830385            0.060565
C              1.290657           -1.384619            0.457898
C              2.412141            0.328717           -0.402012
N              1.247955           -0.021706            0.164339
H              0.464483           -1.892410            0.925350
H              2.678929            1.316755           -0.740868
H              4.110206           -0.756469           -0.847080
N              3.170595           -0.746165           -0.467548
C             -1.783573           -0.864918           -1.239208
H             -0.863675           -1.440648           -1.349265
H             -2.342451           -0.957897           -2.172879
C             -2.575851           -1.330043           -0.117232
C             -3.227850           -1.716032            0.813504
H             -3.807218           -2.061382            1.641219
S             -1.371319            0.936095           -1.178862
O              0.452338            2.470244            0.505022
H              2.943144           -2.809762            0.107950
O             -0.626645            0.381234            1.708074
H             -1.522676            0.610849            1.991905
19
wB07XD, C3
P             -0.084394            1.035245            0.478713
C              2.723344           -1.731125            0.242997
C              1.525437           -1.296923            0.696741
C              2.410495            0.317799           -0.517449
N              1.344130           -0.009639            0.213513
H              0.791635           -1.776022            1.321840
H              2.564874            1.253725           -1.028622
H              4.147293           -0.713279           -0.980782
N              3.250821           -0.705008           -0.510337
C             -1.822664           -1.021562           -1.008793
H             -0.985889           -1.649444           -0.697857
H             -2.126831           -1.353102           -2.003386
C             -2.933751           -1.141321           -0.080220
C             -3.861202           -1.250914            0.674911
H             -4.681602           -1.345923            1.351284
S             -1.237885            0.707296           -1.253454
O              0.431953            2.431819            0.368054
H              3.244070           -2.661421            0.388505
O             -0.718963            0.461538            1.700976
