------------------------------------------------------- PBSA VERSION 2009 UC Irvine ------------------------------------------------------- | Run on 06/19/2012 at 13:53:14 [-O]verwriting output File Assignments: | MDIN: pbsasfe.in | MDOUT: pbsasfe.out |INPCRD: 4xKTS_5_part2.L.crd.9740 | PARM: link3 | Here is the input file: PB calculation SAV/DISP scheme &cntrl ntx=1, imin=1, inp=2 / &pb npbverb=1, istrng=160, epsout=80.0, epsin=1.0, radiopt=1 space=0.5, nbuffer=0, fillratio=4.0, accept=0.001, arcres=0.0625, cutnb=0, eneopt=2, decompopt=2, use_rmin=1, sprob=0.557, vprob=1.300, rhow_effect=1.129, use_sav=1, cavity_surften=0.0378, cavity_offset=-0.5692 / -------------------------------------------------------------------------------- 1. RESOURCE USE: -------------------------------------------------------------------------------- | Flags: | New format PARM file being parsed. | Version = 1.000 Date = 05/26/12 Time = 15:13:29 NATOM = 964 NTYPES = 12 NBONH = 576 MBONA = 396 NTHETH = 1388 MTHETA = 480 NPHIH = 2448 MPHIA = 928 NHPARM = 0 NPARM = 0 NNB = 5672 NRES = 4 NBONA = 396 NTHETA = 480 NPHIA = 928 NUMBND = 14 NUMANG = 28 NPTRA = 25 NATYP = 13 NPHB = 0 IFBOX = 0 NMXRS = 241 IFCAP = 0 NEXTRA = 0 NCOPY = 0 | Memory Use Allocated | Real 35733 | Hollerith 5790 | Integer 61619 | Max Pairs 1 | Max Rstack 1 | Max Istack 1 | Total 542 kbytes -------------------------------------------------------------------------------- 2. CONTROL DATA FOR THE RUN -------------------------------------------------------------------------------- generated General flags: imin = 1, nmropt = 0 Nature and format of input: ntx = 1, irest = 0, ntrx = 1 Nature and format of output: ntxo = 1, ntpr = 50, ntrx = 1, ntwr = 500 iwrap = 0, ntwx = 0, ntwv = 0, ntwe = 0 ioutfm = 0, ntwprt = 0, idecomp = 0, rbornstat= 0 Potential function: ntf = 1, ntb = 1, ipb = 2, nsnb = 25 ipol = 0, gbsa = 0, iesp = 0 dielc = 1.00000, cut = 8.00000, intdiel = 1.00000 Frozen or restrained atoms: ibelly = 0, ntr = 0 Energy minimization: maxcyc = 1, ncyc = 10, ntmin = 1 dx0 = 0.01000, drms = 0.00010 ======== Implicit Solvent Initialization ======== Max Nonbonded Pairs: 234252 464648 no. of atoms processed in PB initialization: 964 NUM RESI NAME TYPE CHARGE ATM CRG/H GRP CRG PB RADI NP RADI 1 *** C1 c3 -0.101876 0.065584 0.389302 1.700000 1.908000 2 *** C2 c3 0.098391 0.174896 0.230414 1.700000 1.908000 3 *** N5 n -0.544452 -0.225566 0.701375 1.550000 1.824000 4 *** C3 c3 0.121488 0.215500 0.154618 1.700000 1.908000 5 *** O1 os -0.454982 -0.454982 0.152498 1.500000 1.683700 6 *** C4 c3 0.148198 0.219204 0.463337 1.700000 1.908000 7 *** O6 oh -0.616887 -0.181100 0.038104 1.500000 1.721000 8 *** C5 c3 0.111282 0.209733 0.111778 1.700000 1.908000 9 *** O7 os -0.465981 -0.465981 0.191350 1.500000 1.683700 10 *** C6 c3 0.080847 0.148822 0.209445 1.700000 1.908000 11 *** N3 n -0.554175 -0.214694 0.701068 1.550000 1.824000 12 *** C14 c3 0.357965 0.447598 -0.256540 1.700000 1.908000 13 *** O9 os -0.394005 -0.394005 0.241191 1.500000 1.683700 14 *** C16 c3 0.096767 0.155848 0.595781 1.700000 1.908000 15 *** O8 oh -0.612436 -0.176907 -0.021059 1.500000 1.721000 16 *** C17 c3 0.073307 0.169242 0.253593 1.700000 1.908000 17 *** N4 n -0.554156 -0.231562 0.709184 1.550000 1.824000 18 *** C19 c3 0.099241 0.160065 0.330970 1.700000 1.908000 19 *** O11 oh -0.635561 -0.185935 -0.025870 1.500000 1.721000 20 *** C21 c3 0.105305 0.187598 0.188036 1.700000 1.908000 21 *** C9 c3 0.126089 0.234378 0.234032 1.700000 1.908000 22 *** O10 oh -0.621711 -0.187944 0.046434 1.500000 1.721000 23 *** C13 c3 0.068774 0.174813 0.548950 1.700000 1.908000 24 *** O5 oh -0.596581 -0.167589 0.007224 1.500000 1.721000 25 *** C15 c3 0.321868 0.391980 -0.297772 1.700000 1.908000 26 *** O15 os -0.409583 -0.409583 0.192879 1.500000 1.683700 27 *** C18 c3 0.131185 0.210482 0.234154 1.700000 1.908000 28 *** C7 c3 0.093408 0.243682 0.239122 1.700000 1.908000 29 *** N1 n -0.538677 -0.215042 0.795788 1.550000 1.824000 30 *** C20 c3 0.121291 0.189573 0.372482 1.700000 1.908000 31 *** O3 oh -0.618786 -0.177319 0.012254 1.500000 1.721000 32 *** C22 c3 0.074384 0.149746 0.343252 1.700000 1.908000 33 *** O4 oh -0.599251 -0.170880 -0.021134 1.500000 1.721000 34 *** H11 hc 0.098660 0.098660 0.098660 1.300000 1.487000 35 *** H12 hc 0.068800 0.068800 0.068800 1.300000 1.487000 36 *** H2 h1 0.076505 0.076505 0.076505 1.300000 1.387000 37 *** H51 hn 0.318886 0.318886 0.318886 1.300000 0.600000 38 *** H3 h1 0.094012 0.094012 0.094012 1.300000 1.387000 39 *** H4 h1 0.071006 0.071006 0.071006 1.300000 1.387000 40 *** H6 ho 0.435787 0.435787 0.435787 0.800000 0.000000 41 *** H5 h1 0.098451 0.098451 0.098451 1.300000 1.387000 42 *** H28 h1 0.067975 0.067975 0.067975 1.300000 1.387000 43 *** H32 hn 0.339481 0.339481 0.339481 1.300000 0.600000 44 *** H14 h2 0.089633 0.089633 0.089633 1.300000 1.287000 45 *** H16 h1 0.059081 0.059081 0.059081 1.300000 1.387000 46 *** H8 ho 0.435529 0.435529 0.435529 0.800000 0.000000 47 *** H17 h1 0.095935 0.095935 0.095935 1.300000 1.387000 48 *** H43 hn 0.322594 0.322594 0.322594 1.300000 0.600000 49 *** H19 h1 0.060824 0.060824 0.060824 1.300000 1.387000 50 *** H24 ho 0.449626 0.449626 0.449626 0.800000 0.000000 51 *** H21 h1 0.082293 0.082293 0.082293 1.300000 1.387000 52 *** H91 h1 0.045649 0.045649 0.045649 1.300000 1.387000 53 *** H92 h1 0.062640 0.062640 0.062640 1.300000 1.387000 54 *** H10 ho 0.433767 0.433767 0.433767 0.800000 0.000000 55 *** H13 h1 0.106039 0.106039 0.106039 1.300000 1.387000 56 *** H29 ho 0.428992 0.428992 0.428992 0.800000 0.000000 57 *** H15 h2 0.070112 0.070112 0.070112 1.300000 1.287000 58 *** H18 h1 0.079297 0.079297 0.079297 1.300000 1.387000 59 *** H71 h1 0.070305 0.070305 0.070305 1.300000 1.387000 60 *** H72 h1 0.079969 0.079969 0.079969 1.300000 1.387000 61 *** H25 hn 0.323635 0.323635 0.323635 1.300000 0.600000 62 *** H20 h1 0.068282 0.068282 0.068282 1.300000 1.387000 63 *** H26 ho 0.441467 0.441467 0.441467 0.800000 0.000000 64 *** H22 h1 0.075362 0.075362 0.075362 1.300000 1.387000 65 *** H27 ho 0.428371 0.428371 0.428371 0.800000 0.000000 66 *** C3 c3 -0.138485 0.016505 0.613166 1.700000 1.908000 67 *** H11 hc 0.067617 0.067617 0.067617 1.300000 1.487000 68 *** C4 c3 0.110709 0.337258 0.501333 1.700000 1.908000 69 *** N2 n4 -0.765881 0.147570 0.824506 1.550000 1.824000 70 *** H32 hn 0.458280 0.458280 0.458280 1.300000 0.600000 71 *** H31 hn 0.455171 0.455171 0.455171 1.300000 0.600000 72 *** C5 c3 0.104972 0.339678 0.548947 1.700000 1.908000 73 *** H41 hx 0.116718 0.116718 0.116718 1.300000 1.100000 74 *** H42 hx 0.117988 0.117988 0.117988 1.300000 1.100000 75 *** C6 c3 -0.104926 0.061699 0.468114 1.700000 1.908000 76 *** H52 hc 0.084063 0.084063 0.084063 1.300000 1.487000 77 *** H51 hc 0.082562 0.082562 0.082562 1.300000 1.487000 78 *** H21 hx 0.110069 0.110069 0.110069 1.300000 1.100000 79 *** H22 hx 0.116480 0.116480 0.116480 1.300000 1.100000 80 *** H12 hc 0.087373 0.087373 0.087373 1.300000 1.487000 81 *** C7 c3 -0.105200 0.066737 0.477669 1.700000 1.908000 82 *** H61 hc 0.085685 0.085685 0.085685 1.300000 1.487000 83 *** H62 hc 0.086252 0.086252 0.086252 1.300000 1.487000 84 *** C8 c3 0.107501 0.349233 0.579706 1.700000 1.908000 85 *** N3 n4 -0.764560 0.163736 0.874785 1.550000 1.824000 86 *** H81 hn 0.463816 0.463816 0.463816 1.300000 0.600000 87 *** H82 hn 0.464480 0.464480 0.464480 1.300000 0.600000 88 *** H72 hx 0.121221 0.121221 0.121221 1.300000 1.100000 89 *** H71 hx 0.120511 0.120511 0.120511 1.300000 1.100000 90 *** C9 c3 0.109252 0.361816 0.584123 1.700000 1.908000 91 *** H92 hx 0.126898 0.126898 0.126898 1.300000 1.100000 92 *** H91 hx 0.125666 0.125666 0.125666 1.300000 1.100000 93 *** C10 c3 -0.137592 0.058571 0.788197 1.700000 1.908000 94 *** H101 hc 0.097413 0.097413 0.097413 1.300000 1.487000 95 *** H102 hc 0.098750 0.098750 0.098750 1.300000 1.487000 96 *** C11 c3 0.105861 0.367810 1.048621 1.700000 1.908000 97 *** H112 hx 0.131350 0.131350 0.131350 1.300000 1.100000 98 *** H111 hx 0.130599 0.130599 0.130599 1.300000 1.100000 99 *** N4 n4 -0.837470 0.622240 0.990050 1.550000 1.824000 100 *** H121 hn 0.478546 0.478546 0.478546 1.300000 0.600000 101 *** H122 hn 0.478752 0.478752 0.478752 1.300000 0.600000 102 *** H23 hn 0.502412 0.502412 0.502412 1.300000 0.600000 103 *** C2 c3 0.118733 0.259403 0.004860 1.700000 1.908000 104 *** H33 h1 0.037243 0.037243 0.037243 1.300000 1.387000 105 *** N1 n -0.587226 -0.271048 0.755503 1.550000 1.824000 106 *** C1 c 0.767148 0.767148 -0.352654 1.700000 1.908000 107 *** O1 o -0.633712 -0.633712 0.133436 1.500000 1.661200 108 *** H30 hn 0.316178 0.316178 0.316178 1.300000 0.600000 109 *** H13 h1 0.103427 0.103427 0.103427 1.300000 1.387000 110 *** C3 c3 -0.125559 0.032510 0.601723 1.700000 1.908000 111 *** H11 hc 0.087533 0.087533 0.087533 1.300000 1.487000 112 *** C4 c3 0.109770 0.336824 0.518692 1.700000 1.908000 113 *** N2 n4 -0.765880 0.149358 0.826124 1.550000 1.824000 114 *** H32 hn 0.456601 0.456601 0.456601 1.300000 0.600000 115 *** H31 hn 0.458637 0.458637 0.458637 1.300000 0.600000 116 *** C5 c3 0.105715 0.339942 0.552505 1.700000 1.908000 117 *** H41 hx 0.118274 0.118274 0.118274 1.300000 1.100000 118 *** H42 hx 0.115953 0.115953 0.115953 1.300000 1.100000 119 *** C6 c3 -0.104772 0.063205 0.469417 1.700000 1.908000 120 *** H52 hc 0.082836 0.082836 0.082836 1.300000 1.487000 121 *** H51 hc 0.085141 0.085141 0.085141 1.300000 1.487000 122 *** H21 hx 0.116408 0.116408 0.116408 1.300000 1.100000 123 *** H22 hx 0.110646 0.110646 0.110646 1.300000 1.100000 124 *** H12 hc 0.070536 0.070536 0.070536 1.300000 1.487000 125 *** C7 c3 -0.104875 0.066270 0.479495 1.700000 1.908000 126 *** H61 hc 0.086492 0.086492 0.086492 1.300000 1.487000 127 *** H62 hc 0.084653 0.084653 0.084653 1.300000 1.487000 128 *** C8 c3 0.107724 0.350020 0.579631 1.700000 1.908000 129 *** N3 n4 -0.764748 0.163341 0.875741 1.550000 1.824000 130 *** H81 hn 0.464303 0.464303 0.464303 1.300000 0.600000 131 *** H82 hn 0.463786 0.463786 0.463786 1.300000 0.600000 132 *** H72 hx 0.120555 0.120555 0.120555 1.300000 1.100000 133 *** H71 hx 0.121741 0.121741 0.121741 1.300000 1.100000 134 *** C9 c3 0.109492 0.362380 0.584631 1.700000 1.908000 135 *** H92 hx 0.126182 0.126182 0.126182 1.300000 1.100000 136 *** H91 hx 0.126706 0.126706 0.126706 1.300000 1.100000 137 *** C10 c3 -0.137500 0.058910 0.789290 1.700000 1.908000 138 *** H101 hc 0.098327 0.098327 0.098327 1.300000 1.487000 139 *** H102 hc 0.098083 0.098083 0.098083 1.300000 1.487000 140 *** C11 c3 0.106086 0.368000 1.050718 1.700000 1.908000 141 *** H112 hx 0.130667 0.130667 0.130667 1.300000 1.100000 142 *** H111 hx 0.131247 0.131247 0.131247 1.300000 1.100000 143 *** N4 n4 -0.837594 0.623808 0.991808 1.550000 1.824000 144 *** H121 hn 0.479186 0.479186 0.479186 1.300000 0.600000 145 *** H122 hn 0.478853 0.478853 0.478853 1.300000 0.600000 146 *** H23 hn 0.503363 0.503363 0.503363 1.300000 0.600000 147 *** C2 c3 0.095068 0.232389 0.009723 1.700000 1.908000 148 *** H35 h1 0.104124 0.104124 0.104124 1.300000 1.387000 149 *** N1 n -0.555853 -0.255176 0.729258 1.550000 1.824000 150 *** C1 c 0.752045 0.752045 -0.352283 1.700000 1.908000 151 *** O1 o -0.623586 -0.623586 0.128459 1.500000 1.661200 152 *** H34 hn 0.300677 0.300677 0.300677 1.300000 0.600000 153 *** H13 h1 0.033197 0.033197 0.033197 1.300000 1.387000 154 *** C3 c3 -0.155009 0.015162 0.620746 1.700000 1.908000 155 *** H11 hc 0.101441 0.101441 0.101441 1.300000 1.487000 156 *** C4 c3 0.113354 0.335229 0.500015 1.700000 1.908000 157 *** N2 n4 -0.765206 0.149624 0.822608 1.550000 1.824000 158 *** H32 hn 0.455063 0.455063 0.455063 1.300000 0.600000 159 *** H31 hn 0.459767 0.459767 0.459767 1.300000 0.600000 160 *** C5 c3 0.104627 0.337755 0.550952 1.700000 1.908000 161 *** H41 hx 0.117370 0.117370 0.117370 1.300000 1.100000 162 *** H42 hx 0.115758 0.115758 0.115758 1.300000 1.100000 163 *** C6 c3 -0.103995 0.063573 0.466457 1.700000 1.908000 164 *** H52 hc 0.083061 0.083061 0.083061 1.300000 1.487000 165 *** H51 hc 0.084507 0.084507 0.084507 1.300000 1.487000 166 *** H21 hx 0.115142 0.115142 0.115142 1.300000 1.100000 167 *** H22 hx 0.106733 0.106733 0.106733 1.300000 1.100000 168 *** H12 hc 0.068730 0.068730 0.068730 1.300000 1.487000 169 *** C7 c3 -0.105604 0.065129 0.478959 1.700000 1.908000 170 *** H61 hc 0.085379 0.085379 0.085379 1.300000 1.487000 171 *** H62 hc 0.085354 0.085354 0.085354 1.300000 1.487000 172 *** C8 c3 0.108063 0.350257 0.578531 1.700000 1.908000 173 *** N3 n4 -0.764854 0.163145 0.875849 1.550000 1.824000 174 *** H81 hn 0.463851 0.463851 0.463851 1.300000 0.600000 175 *** H82 hn 0.464148 0.464148 0.464148 1.300000 0.600000 176 *** H72 hx 0.121045 0.121045 0.121045 1.300000 1.100000 177 *** H71 hx 0.121149 0.121149 0.121149 1.300000 1.100000 178 *** C9 c3 0.109586 0.362447 0.583952 1.700000 1.908000 179 *** H92 hx 0.126486 0.126486 0.126486 1.300000 1.100000 180 *** H91 hx 0.126375 0.126375 0.126375 1.300000 1.100000 181 *** C10 c3 -0.137786 0.058360 0.789157 1.700000 1.908000 182 *** H101 hc 0.097907 0.097907 0.097907 1.300000 1.487000 183 *** H102 hc 0.098239 0.098239 0.098239 1.300000 1.487000 184 *** C11 c3 0.106201 0.368350 1.050335 1.700000 1.908000 185 *** H112 hx 0.131284 0.131284 0.131284 1.300000 1.100000 186 *** H111 hx 0.130865 0.130865 0.130865 1.300000 1.100000 187 *** N4 n4 -0.837557 0.623625 0.991975 1.550000 1.824000 188 *** H121 hn 0.478625 0.478625 0.478625 1.300000 0.600000 189 *** H122 hn 0.479196 0.479196 0.479196 1.300000 0.600000 190 *** H23 hn 0.503361 0.503361 0.503361 1.300000 0.600000 191 *** C2 c3 0.130806 0.270355 0.036874 1.700000 1.908000 192 *** H37 h1 0.079514 0.079514 0.079514 1.300000 1.387000 193 *** N1 n -0.577344 -0.248643 0.788652 1.550000 1.824000 194 *** C1 c 0.766940 0.766940 -0.351633 1.700000 1.908000 195 *** O1 o -0.655236 -0.655236 0.111704 1.500000 1.661200 196 *** H36 hn 0.328701 0.328701 0.328701 1.300000 0.600000 197 *** H13 h1 0.060035 0.060035 0.060035 1.300000 1.387000 198 *** C3 c3 -0.163137 0.014181 0.611898 1.700000 1.908000 199 *** H11 hc 0.106066 0.106066 0.106066 1.300000 1.487000 200 *** C4 c3 0.116672 0.336842 0.500302 1.700000 1.908000 201 *** N2 n4 -0.765698 0.149279 0.823262 1.550000 1.824000 202 *** H32 hn 0.454902 0.454902 0.454902 1.300000 0.600000 203 *** H31 hn 0.460075 0.460075 0.460075 1.300000 0.600000 204 *** C5 c3 0.104454 0.337141 0.548727 1.700000 1.908000 205 *** H41 hx 0.117441 0.117441 0.117441 1.300000 1.100000 206 *** H42 hx 0.115246 0.115246 0.115246 1.300000 1.100000 207 *** C6 c3 -0.104406 0.062307 0.464754 1.700000 1.908000 208 *** H52 hc 0.082491 0.082491 0.082491 1.300000 1.487000 209 *** H51 hc 0.084222 0.084222 0.084222 1.300000 1.487000 210 *** H21 hx 0.114045 0.114045 0.114045 1.300000 1.100000 211 *** H22 hx 0.106125 0.106125 0.106125 1.300000 1.100000 212 *** H12 hc 0.071252 0.071252 0.071252 1.300000 1.487000 213 *** C7 c3 -0.105624 0.065306 0.477160 1.700000 1.908000 214 *** H61 hc 0.085753 0.085753 0.085753 1.300000 1.487000 215 *** H62 hc 0.085177 0.085177 0.085177 1.300000 1.487000 216 *** C8 c3 0.107805 0.349547 0.578254 1.700000 1.908000 217 *** N3 n4 -0.764711 0.163401 0.874647 1.550000 1.824000 218 *** H81 hn 0.463875 0.463875 0.463875 1.300000 0.600000 219 *** H82 hn 0.464237 0.464237 0.464237 1.300000 0.600000 220 *** H72 hx 0.120885 0.120885 0.120885 1.300000 1.100000 221 *** H71 hx 0.120857 0.120857 0.120857 1.300000 1.100000 222 *** C9 c3 0.109198 0.361699 0.583507 1.700000 1.908000 223 *** H92 hx 0.126544 0.126544 0.126544 1.300000 1.100000 224 *** H91 hx 0.125957 0.125957 0.125957 1.300000 1.100000 225 *** C10 c3 -0.137673 0.058407 0.787887 1.700000 1.908000 226 *** H101 hc 0.097683 0.097683 0.097683 1.300000 1.487000 227 *** H102 hc 0.098397 0.098397 0.098397 1.300000 1.487000 228 *** C11 c3 0.105963 0.367781 1.048639 1.700000 1.908000 229 *** H112 hx 0.131313 0.131313 0.131313 1.300000 1.100000 230 *** H111 hx 0.130505 0.130505 0.130505 1.300000 1.100000 231 *** N4 n4 -0.837506 0.622451 0.990232 1.550000 1.824000 232 *** H121 hn 0.478332 0.478332 0.478332 1.300000 0.600000 233 *** H122 hn 0.479094 0.479094 0.479094 1.300000 0.600000 234 *** H23 hn 0.502531 0.502531 0.502531 1.300000 0.600000 235 *** C2 c3 0.122691 0.260875 0.067749 1.700000 1.908000 236 *** H39 h1 0.072985 0.072985 0.072985 1.300000 1.387000 237 *** N1 n -0.550177 -0.207307 0.825072 1.550000 1.824000 238 *** C1 c 0.771504 0.771504 -0.331395 1.700000 1.908000 239 *** O1 o -0.664030 -0.664030 0.107474 1.500000 1.661200 240 *** H38 hn 0.342870 0.342870 0.342870 1.300000 0.600000 241 *** H13 h1 0.065199 0.065199 0.065199 1.300000 1.387000 242 *** C1 c3 -0.101876 0.065584 0.389302 1.700000 1.908000 243 *** C2 c3 0.098391 0.174896 0.230414 1.700000 1.908000 244 *** N5 n -0.544452 -0.225566 0.701375 1.550000 1.824000 245 *** C3 c3 0.121488 0.215500 0.154618 1.700000 1.908000 246 *** O1 os -0.454982 -0.454982 0.152498 1.500000 1.683700 247 *** C4 c3 0.148198 0.219204 0.463337 1.700000 1.908000 248 *** O6 oh -0.616887 -0.181100 0.038104 1.500000 1.721000 249 *** C5 c3 0.111282 0.209733 0.111778 1.700000 1.908000 250 *** O7 os -0.465981 -0.465981 0.191350 1.500000 1.683700 251 *** C6 c3 0.080847 0.148822 0.209445 1.700000 1.908000 252 *** N3 n -0.554175 -0.214694 0.701068 1.550000 1.824000 253 *** C14 c3 0.357965 0.447598 -0.256540 1.700000 1.908000 254 *** O9 os -0.394005 -0.394005 0.241191 1.500000 1.683700 255 *** C16 c3 0.096767 0.155848 0.595781 1.700000 1.908000 256 *** O8 oh -0.612436 -0.176907 -0.021059 1.500000 1.721000 257 *** C17 c3 0.073307 0.169242 0.253593 1.700000 1.908000 258 *** N4 n -0.554156 -0.231562 0.709184 1.550000 1.824000 259 *** C19 c3 0.099241 0.160065 0.330970 1.700000 1.908000 260 *** O11 oh -0.635561 -0.185935 -0.025870 1.500000 1.721000 261 *** C21 c3 0.105305 0.187598 0.188036 1.700000 1.908000 262 *** C9 c3 0.126089 0.234378 0.234032 1.700000 1.908000 263 *** O10 oh -0.621711 -0.187944 0.046434 1.500000 1.721000 264 *** C13 c3 0.068774 0.174813 0.548950 1.700000 1.908000 265 *** O5 oh -0.596581 -0.167589 0.007224 1.500000 1.721000 266 *** C15 c3 0.321868 0.391980 -0.297772 1.700000 1.908000 267 *** O15 os -0.409583 -0.409583 0.192879 1.500000 1.683700 268 *** C18 c3 0.131185 0.210482 0.234154 1.700000 1.908000 269 *** C7 c3 0.093408 0.243682 0.239122 1.700000 1.908000 270 *** N1 n -0.538677 -0.215042 0.795788 1.550000 1.824000 271 *** C20 c3 0.121291 0.189573 0.372482 1.700000 1.908000 272 *** O3 oh -0.618786 -0.177319 0.012254 1.500000 1.721000 273 *** C22 c3 0.074384 0.149746 0.343252 1.700000 1.908000 274 *** O4 oh -0.599251 -0.170880 -0.021134 1.500000 1.721000 275 *** H11 hc 0.098660 0.098660 0.098660 1.300000 1.487000 276 *** H12 hc 0.068800 0.068800 0.068800 1.300000 1.487000 277 *** H2 h1 0.076505 0.076505 0.076505 1.300000 1.387000 278 *** H51 hn 0.318886 0.318886 0.318886 1.300000 0.600000 279 *** H3 h1 0.094012 0.094012 0.094012 1.300000 1.387000 280 *** H4 h1 0.071006 0.071006 0.071006 1.300000 1.387000 281 *** H6 ho 0.435787 0.435787 0.435787 0.800000 0.000000 282 *** H5 h1 0.098451 0.098451 0.098451 1.300000 1.387000 283 *** H28 h1 0.067975 0.067975 0.067975 1.300000 1.387000 284 *** H32 hn 0.339481 0.339481 0.339481 1.300000 0.600000 285 *** H14 h2 0.089633 0.089633 0.089633 1.300000 1.287000 286 *** H16 h1 0.059081 0.059081 0.059081 1.300000 1.387000 287 *** H8 ho 0.435529 0.435529 0.435529 0.800000 0.000000 288 *** H17 h1 0.095935 0.095935 0.095935 1.300000 1.387000 289 *** H43 hn 0.322594 0.322594 0.322594 1.300000 0.600000 290 *** H19 h1 0.060824 0.060824 0.060824 1.300000 1.387000 291 *** H24 ho 0.449626 0.449626 0.449626 0.800000 0.000000 292 *** H21 h1 0.082293 0.082293 0.082293 1.300000 1.387000 293 *** H91 h1 0.045649 0.045649 0.045649 1.300000 1.387000 294 *** H92 h1 0.062640 0.062640 0.062640 1.300000 1.387000 295 *** H10 ho 0.433767 0.433767 0.433767 0.800000 0.000000 296 *** H13 h1 0.106039 0.106039 0.106039 1.300000 1.387000 297 *** H29 ho 0.428992 0.428992 0.428992 0.800000 0.000000 298 *** H15 h2 0.070112 0.070112 0.070112 1.300000 1.287000 299 *** H18 h1 0.079297 0.079297 0.079297 1.300000 1.387000 300 *** H71 h1 0.070305 0.070305 0.070305 1.300000 1.387000 301 *** H72 h1 0.079969 0.079969 0.079969 1.300000 1.387000 302 *** H25 hn 0.323635 0.323635 0.323635 1.300000 0.600000 303 *** H20 h1 0.068282 0.068282 0.068282 1.300000 1.387000 304 *** H26 ho 0.441467 0.441467 0.441467 0.800000 0.000000 305 *** H22 h1 0.075362 0.075362 0.075362 1.300000 1.387000 306 *** H27 ho 0.428371 0.428371 0.428371 0.800000 0.000000 307 *** C3 c3 -0.138485 0.016505 0.613166 1.700000 1.908000 308 *** H11 hc 0.067617 0.067617 0.067617 1.300000 1.487000 309 *** C4 c3 0.110709 0.337258 0.501333 1.700000 1.908000 310 *** N2 n4 -0.765881 0.147570 0.824506 1.550000 1.824000 311 *** H32 hn 0.458280 0.458280 0.458280 1.300000 0.600000 312 *** H31 hn 0.455171 0.455171 0.455171 1.300000 0.600000 313 *** C5 c3 0.104972 0.339678 0.548947 1.700000 1.908000 314 *** H41 hx 0.116718 0.116718 0.116718 1.300000 1.100000 315 *** H42 hx 0.117988 0.117988 0.117988 1.300000 1.100000 316 *** C6 c3 -0.104926 0.061699 0.468114 1.700000 1.908000 317 *** H52 hc 0.084063 0.084063 0.084063 1.300000 1.487000 318 *** H51 hc 0.082562 0.082562 0.082562 1.300000 1.487000 319 *** H21 hx 0.110069 0.110069 0.110069 1.300000 1.100000 320 *** H22 hx 0.116480 0.116480 0.116480 1.300000 1.100000 321 *** H12 hc 0.087373 0.087373 0.087373 1.300000 1.487000 322 *** C7 c3 -0.105200 0.066737 0.477669 1.700000 1.908000 323 *** H61 hc 0.085685 0.085685 0.085685 1.300000 1.487000 324 *** H62 hc 0.086252 0.086252 0.086252 1.300000 1.487000 325 *** C8 c3 0.107501 0.349233 0.579706 1.700000 1.908000 326 *** N3 n4 -0.764560 0.163736 0.874785 1.550000 1.824000 327 *** H81 hn 0.463816 0.463816 0.463816 1.300000 0.600000 328 *** H82 hn 0.464480 0.464480 0.464480 1.300000 0.600000 329 *** H72 hx 0.121221 0.121221 0.121221 1.300000 1.100000 330 *** H71 hx 0.120511 0.120511 0.120511 1.300000 1.100000 331 *** C9 c3 0.109252 0.361816 0.584123 1.700000 1.908000 332 *** H92 hx 0.126898 0.126898 0.126898 1.300000 1.100000 333 *** H91 hx 0.125666 0.125666 0.125666 1.300000 1.100000 334 *** C10 c3 -0.137592 0.058571 0.788197 1.700000 1.908000 335 *** H101 hc 0.097413 0.097413 0.097413 1.300000 1.487000 336 *** H102 hc 0.098750 0.098750 0.098750 1.300000 1.487000 337 *** C11 c3 0.105861 0.367810 1.048621 1.700000 1.908000 338 *** H112 hx 0.131350 0.131350 0.131350 1.300000 1.100000 339 *** H111 hx 0.130599 0.130599 0.130599 1.300000 1.100000 340 *** N4 n4 -0.837470 0.622240 0.990050 1.550000 1.824000 341 *** H121 hn 0.478546 0.478546 0.478546 1.300000 0.600000 342 *** H122 hn 0.478752 0.478752 0.478752 1.300000 0.600000 343 *** H23 hn 0.502412 0.502412 0.502412 1.300000 0.600000 344 *** C2 c3 0.118733 0.259403 0.004860 1.700000 1.908000 345 *** H33 h1 0.037243 0.037243 0.037243 1.300000 1.387000 346 *** N1 n -0.587226 -0.271048 0.755503 1.550000 1.824000 347 *** C1 c 0.767148 0.767148 -0.352654 1.700000 1.908000 348 *** O1 o -0.633712 -0.633712 0.133436 1.500000 1.661200 349 *** H30 hn 0.316178 0.316178 0.316178 1.300000 0.600000 350 *** H13 h1 0.103427 0.103427 0.103427 1.300000 1.387000 351 *** C3 c3 -0.125559 0.032510 0.601723 1.700000 1.908000 352 *** H11 hc 0.087533 0.087533 0.087533 1.300000 1.487000 353 *** C4 c3 0.109770 0.336824 0.518692 1.700000 1.908000 354 *** N2 n4 -0.765880 0.149358 0.826124 1.550000 1.824000 355 *** H32 hn 0.456601 0.456601 0.456601 1.300000 0.600000 356 *** H31 hn 0.458637 0.458637 0.458637 1.300000 0.600000 357 *** C5 c3 0.105715 0.339942 0.552505 1.700000 1.908000 358 *** H41 hx 0.118274 0.118274 0.118274 1.300000 1.100000 359 *** H42 hx 0.115953 0.115953 0.115953 1.300000 1.100000 360 *** C6 c3 -0.104772 0.063205 0.469417 1.700000 1.908000 361 *** H52 hc 0.082836 0.082836 0.082836 1.300000 1.487000 362 *** H51 hc 0.085141 0.085141 0.085141 1.300000 1.487000 363 *** H21 hx 0.116408 0.116408 0.116408 1.300000 1.100000 364 *** H22 hx 0.110646 0.110646 0.110646 1.300000 1.100000 365 *** H12 hc 0.070536 0.070536 0.070536 1.300000 1.487000 366 *** C7 c3 -0.104875 0.066270 0.479495 1.700000 1.908000 367 *** H61 hc 0.086492 0.086492 0.086492 1.300000 1.487000 368 *** H62 hc 0.084653 0.084653 0.084653 1.300000 1.487000 369 *** C8 c3 0.107724 0.350020 0.579631 1.700000 1.908000 370 *** N3 n4 -0.764748 0.163341 0.875741 1.550000 1.824000 371 *** H81 hn 0.464303 0.464303 0.464303 1.300000 0.600000 372 *** H82 hn 0.463786 0.463786 0.463786 1.300000 0.600000 373 *** H72 hx 0.120555 0.120555 0.120555 1.300000 1.100000 374 *** H71 hx 0.121741 0.121741 0.121741 1.300000 1.100000 375 *** C9 c3 0.109492 0.362380 0.584631 1.700000 1.908000 376 *** H92 hx 0.126182 0.126182 0.126182 1.300000 1.100000 377 *** H91 hx 0.126706 0.126706 0.126706 1.300000 1.100000 378 *** C10 c3 -0.137500 0.058910 0.789290 1.700000 1.908000 379 *** H101 hc 0.098327 0.098327 0.098327 1.300000 1.487000 380 *** H102 hc 0.098083 0.098083 0.098083 1.300000 1.487000 381 *** C11 c3 0.106086 0.368000 1.050718 1.700000 1.908000 382 *** H112 hx 0.130667 0.130667 0.130667 1.300000 1.100000 383 *** H111 hx 0.131247 0.131247 0.131247 1.300000 1.100000 384 *** N4 n4 -0.837594 0.623808 0.991808 1.550000 1.824000 385 *** H121 hn 0.479186 0.479186 0.479186 1.300000 0.600000 386 *** H122 hn 0.478853 0.478853 0.478853 1.300000 0.600000 387 *** H23 hn 0.503363 0.503363 0.503363 1.300000 0.600000 388 *** C2 c3 0.095068 0.232389 0.009723 1.700000 1.908000 389 *** H35 h1 0.104124 0.104124 0.104124 1.300000 1.387000 390 *** N1 n -0.555853 -0.255176 0.729258 1.550000 1.824000 391 *** C1 c 0.752045 0.752045 -0.352283 1.700000 1.908000 392 *** O1 o -0.623586 -0.623586 0.128459 1.500000 1.661200 393 *** H34 hn 0.300677 0.300677 0.300677 1.300000 0.600000 394 *** H13 h1 0.033197 0.033197 0.033197 1.300000 1.387000 395 *** C3 c3 -0.155009 0.015162 0.620746 1.700000 1.908000 396 *** H11 hc 0.101441 0.101441 0.101441 1.300000 1.487000 397 *** C4 c3 0.113354 0.335229 0.500015 1.700000 1.908000 398 *** N2 n4 -0.765206 0.149624 0.822608 1.550000 1.824000 399 *** H32 hn 0.455063 0.455063 0.455063 1.300000 0.600000 400 *** H31 hn 0.459767 0.459767 0.459767 1.300000 0.600000 401 *** C5 c3 0.104627 0.337755 0.550952 1.700000 1.908000 402 *** H41 hx 0.117370 0.117370 0.117370 1.300000 1.100000 403 *** H42 hx 0.115758 0.115758 0.115758 1.300000 1.100000 404 *** C6 c3 -0.103995 0.063573 0.466457 1.700000 1.908000 405 *** H52 hc 0.083061 0.083061 0.083061 1.300000 1.487000 406 *** H51 hc 0.084507 0.084507 0.084507 1.300000 1.487000 407 *** H21 hx 0.115142 0.115142 0.115142 1.300000 1.100000 408 *** H22 hx 0.106733 0.106733 0.106733 1.300000 1.100000 409 *** H12 hc 0.068730 0.068730 0.068730 1.300000 1.487000 410 *** C7 c3 -0.105604 0.065129 0.478959 1.700000 1.908000 411 *** H61 hc 0.085379 0.085379 0.085379 1.300000 1.487000 412 *** H62 hc 0.085354 0.085354 0.085354 1.300000 1.487000 413 *** C8 c3 0.108063 0.350257 0.578531 1.700000 1.908000 414 *** N3 n4 -0.764854 0.163145 0.875849 1.550000 1.824000 415 *** H81 hn 0.463851 0.463851 0.463851 1.300000 0.600000 416 *** H82 hn 0.464148 0.464148 0.464148 1.300000 0.600000 417 *** H72 hx 0.121045 0.121045 0.121045 1.300000 1.100000 418 *** H71 hx 0.121149 0.121149 0.121149 1.300000 1.100000 419 *** C9 c3 0.109586 0.362447 0.583952 1.700000 1.908000 420 *** H92 hx 0.126486 0.126486 0.126486 1.300000 1.100000 421 *** H91 hx 0.126375 0.126375 0.126375 1.300000 1.100000 422 *** C10 c3 -0.137786 0.058360 0.789157 1.700000 1.908000 423 *** H101 hc 0.097907 0.097907 0.097907 1.300000 1.487000 424 *** H102 hc 0.098239 0.098239 0.098239 1.300000 1.487000 425 *** C11 c3 0.106201 0.368350 1.050335 1.700000 1.908000 426 *** H112 hx 0.131284 0.131284 0.131284 1.300000 1.100000 427 *** H111 hx 0.130865 0.130865 0.130865 1.300000 1.100000 428 *** N4 n4 -0.837557 0.623625 0.991975 1.550000 1.824000 429 *** H121 hn 0.478625 0.478625 0.478625 1.300000 0.600000 430 *** H122 hn 0.479196 0.479196 0.479196 1.300000 0.600000 431 *** H23 hn 0.503361 0.503361 0.503361 1.300000 0.600000 432 *** C2 c3 0.130806 0.270355 0.036874 1.700000 1.908000 433 *** H37 h1 0.079514 0.079514 0.079514 1.300000 1.387000 434 *** N1 n -0.577344 -0.248643 0.788652 1.550000 1.824000 435 *** C1 c 0.766940 0.766940 -0.351633 1.700000 1.908000 436 *** O1 o -0.655236 -0.655236 0.111704 1.500000 1.661200 437 *** H36 hn 0.328701 0.328701 0.328701 1.300000 0.600000 438 *** H13 h1 0.060035 0.060035 0.060035 1.300000 1.387000 439 *** C3 c3 -0.163137 0.014181 0.611898 1.700000 1.908000 440 *** H11 hc 0.106066 0.106066 0.106066 1.300000 1.487000 441 *** C4 c3 0.116672 0.336842 0.500302 1.700000 1.908000 442 *** N2 n4 -0.765698 0.149279 0.823262 1.550000 1.824000 443 *** H32 hn 0.454902 0.454902 0.454902 1.300000 0.600000 444 *** H31 hn 0.460075 0.460075 0.460075 1.300000 0.600000 445 *** C5 c3 0.104454 0.337141 0.548727 1.700000 1.908000 446 *** H41 hx 0.117441 0.117441 0.117441 1.300000 1.100000 447 *** H42 hx 0.115246 0.115246 0.115246 1.300000 1.100000 448 *** C6 c3 -0.104406 0.062307 0.464754 1.700000 1.908000 449 *** H52 hc 0.082491 0.082491 0.082491 1.300000 1.487000 450 *** H51 hc 0.084222 0.084222 0.084222 1.300000 1.487000 451 *** H21 hx 0.114045 0.114045 0.114045 1.300000 1.100000 452 *** H22 hx 0.106125 0.106125 0.106125 1.300000 1.100000 453 *** H12 hc 0.071252 0.071252 0.071252 1.300000 1.487000 454 *** C7 c3 -0.105624 0.065306 0.477160 1.700000 1.908000 455 *** H61 hc 0.085753 0.085753 0.085753 1.300000 1.487000 456 *** H62 hc 0.085177 0.085177 0.085177 1.300000 1.487000 457 *** C8 c3 0.107805 0.349547 0.578254 1.700000 1.908000 458 *** N3 n4 -0.764711 0.163401 0.874647 1.550000 1.824000 459 *** H81 hn 0.463875 0.463875 0.463875 1.300000 0.600000 460 *** H82 hn 0.464237 0.464237 0.464237 1.300000 0.600000 461 *** H72 hx 0.120885 0.120885 0.120885 1.300000 1.100000 462 *** H71 hx 0.120857 0.120857 0.120857 1.300000 1.100000 463 *** C9 c3 0.109198 0.361699 0.583507 1.700000 1.908000 464 *** H92 hx 0.126544 0.126544 0.126544 1.300000 1.100000 465 *** H91 hx 0.125957 0.125957 0.125957 1.300000 1.100000 466 *** C10 c3 -0.137673 0.058407 0.787887 1.700000 1.908000 467 *** H101 hc 0.097683 0.097683 0.097683 1.300000 1.487000 468 *** H102 hc 0.098397 0.098397 0.098397 1.300000 1.487000 469 *** C11 c3 0.105963 0.367781 1.048639 1.700000 1.908000 470 *** H112 hx 0.131313 0.131313 0.131313 1.300000 1.100000 471 *** H111 hx 0.130505 0.130505 0.130505 1.300000 1.100000 472 *** N4 n4 -0.837506 0.622451 0.990232 1.550000 1.824000 473 *** H121 hn 0.478332 0.478332 0.478332 1.300000 0.600000 474 *** H122 hn 0.479094 0.479094 0.479094 1.300000 0.600000 475 *** H23 hn 0.502531 0.502531 0.502531 1.300000 0.600000 476 *** C2 c3 0.122691 0.260875 0.067749 1.700000 1.908000 477 *** H39 h1 0.072985 0.072985 0.072985 1.300000 1.387000 478 *** N1 n -0.550177 -0.207307 0.825072 1.550000 1.824000 479 *** C1 c 0.771504 0.771504 -0.331395 1.700000 1.908000 480 *** O1 o -0.664030 -0.664030 0.107474 1.500000 1.661200 481 *** H38 hn 0.342870 0.342870 0.342870 1.300000 0.600000 482 *** H13 h1 0.065199 0.065199 0.065199 1.300000 1.387000 483 *** C1 c3 -0.101876 0.065584 0.389302 1.700000 1.908000 484 *** C2 c3 0.098391 0.174896 0.230414 1.700000 1.908000 485 *** N5 n -0.544452 -0.225566 0.701375 1.550000 1.824000 486 *** C3 c3 0.121488 0.215500 0.154618 1.700000 1.908000 487 *** O1 os -0.454982 -0.454982 0.152498 1.500000 1.683700 488 *** C4 c3 0.148198 0.219204 0.463337 1.700000 1.908000 489 *** O6 oh -0.616887 -0.181100 0.038104 1.500000 1.721000 490 *** C5 c3 0.111282 0.209733 0.111778 1.700000 1.908000 491 *** O7 os -0.465981 -0.465981 0.191350 1.500000 1.683700 492 *** C6 c3 0.080847 0.148822 0.209445 1.700000 1.908000 493 *** N3 n -0.554175 -0.214694 0.701068 1.550000 1.824000 494 *** C14 c3 0.357965 0.447598 -0.256540 1.700000 1.908000 495 *** O9 os -0.394005 -0.394005 0.241191 1.500000 1.683700 496 *** C16 c3 0.096767 0.155848 0.595781 1.700000 1.908000 497 *** O8 oh -0.612436 -0.176907 -0.021059 1.500000 1.721000 498 *** C17 c3 0.073307 0.169242 0.253593 1.700000 1.908000 499 *** N4 n -0.554156 -0.231562 0.709184 1.550000 1.824000 500 *** C19 c3 0.099241 0.160065 0.330970 1.700000 1.908000 501 *** O11 oh -0.635561 -0.185935 -0.025870 1.500000 1.721000 502 *** C21 c3 0.105305 0.187598 0.188036 1.700000 1.908000 503 *** C9 c3 0.126089 0.234378 0.234032 1.700000 1.908000 504 *** O10 oh -0.621711 -0.187944 0.046434 1.500000 1.721000 505 *** C13 c3 0.068774 0.174813 0.548950 1.700000 1.908000 506 *** O5 oh -0.596581 -0.167589 0.007224 1.500000 1.721000 507 *** C15 c3 0.321868 0.391980 -0.297772 1.700000 1.908000 508 *** O15 os -0.409583 -0.409583 0.192879 1.500000 1.683700 509 *** C18 c3 0.131185 0.210482 0.234154 1.700000 1.908000 510 *** C7 c3 0.093408 0.243682 0.239122 1.700000 1.908000 511 *** N1 n -0.538677 -0.215042 0.795788 1.550000 1.824000 512 *** C20 c3 0.121291 0.189573 0.372482 1.700000 1.908000 513 *** O3 oh -0.618786 -0.177319 0.012254 1.500000 1.721000 514 *** C22 c3 0.074384 0.149746 0.343252 1.700000 1.908000 515 *** O4 oh -0.599251 -0.170880 -0.021134 1.500000 1.721000 516 *** H11 hc 0.098660 0.098660 0.098660 1.300000 1.487000 517 *** H12 hc 0.068800 0.068800 0.068800 1.300000 1.487000 518 *** H2 h1 0.076505 0.076505 0.076505 1.300000 1.387000 519 *** H51 hn 0.318886 0.318886 0.318886 1.300000 0.600000 520 *** H3 h1 0.094012 0.094012 0.094012 1.300000 1.387000 521 *** H4 h1 0.071006 0.071006 0.071006 1.300000 1.387000 522 *** H6 ho 0.435787 0.435787 0.435787 0.800000 0.000000 523 *** H5 h1 0.098451 0.098451 0.098451 1.300000 1.387000 524 *** H28 h1 0.067975 0.067975 0.067975 1.300000 1.387000 525 *** H32 hn 0.339481 0.339481 0.339481 1.300000 0.600000 526 *** H14 h2 0.089633 0.089633 0.089633 1.300000 1.287000 527 *** H16 h1 0.059081 0.059081 0.059081 1.300000 1.387000 528 *** H8 ho 0.435529 0.435529 0.435529 0.800000 0.000000 529 *** H17 h1 0.095935 0.095935 0.095935 1.300000 1.387000 530 *** H43 hn 0.322594 0.322594 0.322594 1.300000 0.600000 531 *** H19 h1 0.060824 0.060824 0.060824 1.300000 1.387000 532 *** H24 ho 0.449626 0.449626 0.449626 0.800000 0.000000 533 *** H21 h1 0.082293 0.082293 0.082293 1.300000 1.387000 534 *** H91 h1 0.045649 0.045649 0.045649 1.300000 1.387000 535 *** H92 h1 0.062640 0.062640 0.062640 1.300000 1.387000 536 *** H10 ho 0.433767 0.433767 0.433767 0.800000 0.000000 537 *** H13 h1 0.106039 0.106039 0.106039 1.300000 1.387000 538 *** H29 ho 0.428992 0.428992 0.428992 0.800000 0.000000 539 *** H15 h2 0.070112 0.070112 0.070112 1.300000 1.287000 540 *** H18 h1 0.079297 0.079297 0.079297 1.300000 1.387000 541 *** H71 h1 0.070305 0.070305 0.070305 1.300000 1.387000 542 *** H72 h1 0.079969 0.079969 0.079969 1.300000 1.387000 543 *** H25 hn 0.323635 0.323635 0.323635 1.300000 0.600000 544 *** H20 h1 0.068282 0.068282 0.068282 1.300000 1.387000 545 *** H26 ho 0.441467 0.441467 0.441467 0.800000 0.000000 546 *** H22 h1 0.075362 0.075362 0.075362 1.300000 1.387000 547 *** H27 ho 0.428371 0.428371 0.428371 0.800000 0.000000 548 *** C3 c3 -0.138485 0.016505 0.613166 1.700000 1.908000 549 *** H11 hc 0.067617 0.067617 0.067617 1.300000 1.487000 550 *** C4 c3 0.110709 0.337258 0.501333 1.700000 1.908000 551 *** N2 n4 -0.765881 0.147570 0.824506 1.550000 1.824000 552 *** H32 hn 0.458280 0.458280 0.458280 1.300000 0.600000 553 *** H31 hn 0.455171 0.455171 0.455171 1.300000 0.600000 554 *** C5 c3 0.104972 0.339678 0.548947 1.700000 1.908000 555 *** H41 hx 0.116718 0.116718 0.116718 1.300000 1.100000 556 *** H42 hx 0.117988 0.117988 0.117988 1.300000 1.100000 557 *** C6 c3 -0.104926 0.061699 0.468114 1.700000 1.908000 558 *** H52 hc 0.084063 0.084063 0.084063 1.300000 1.487000 559 *** H51 hc 0.082562 0.082562 0.082562 1.300000 1.487000 560 *** H21 hx 0.110069 0.110069 0.110069 1.300000 1.100000 561 *** H22 hx 0.116480 0.116480 0.116480 1.300000 1.100000 562 *** H12 hc 0.087373 0.087373 0.087373 1.300000 1.487000 563 *** C7 c3 -0.105200 0.066737 0.477669 1.700000 1.908000 564 *** H61 hc 0.085685 0.085685 0.085685 1.300000 1.487000 565 *** H62 hc 0.086252 0.086252 0.086252 1.300000 1.487000 566 *** C8 c3 0.107501 0.349233 0.579706 1.700000 1.908000 567 *** N3 n4 -0.764560 0.163736 0.874785 1.550000 1.824000 568 *** H81 hn 0.463816 0.463816 0.463816 1.300000 0.600000 569 *** H82 hn 0.464480 0.464480 0.464480 1.300000 0.600000 570 *** H72 hx 0.121221 0.121221 0.121221 1.300000 1.100000 571 *** H71 hx 0.120511 0.120511 0.120511 1.300000 1.100000 572 *** C9 c3 0.109252 0.361816 0.584123 1.700000 1.908000 573 *** H92 hx 0.126898 0.126898 0.126898 1.300000 1.100000 574 *** H91 hx 0.125666 0.125666 0.125666 1.300000 1.100000 575 *** C10 c3 -0.137592 0.058571 0.788197 1.700000 1.908000 576 *** H101 hc 0.097413 0.097413 0.097413 1.300000 1.487000 577 *** H102 hc 0.098750 0.098750 0.098750 1.300000 1.487000 578 *** C11 c3 0.105861 0.367810 1.048621 1.700000 1.908000 579 *** H112 hx 0.131350 0.131350 0.131350 1.300000 1.100000 580 *** H111 hx 0.130599 0.130599 0.130599 1.300000 1.100000 581 *** N4 n4 -0.837470 0.622240 0.990050 1.550000 1.824000 582 *** H121 hn 0.478546 0.478546 0.478546 1.300000 0.600000 583 *** H122 hn 0.478752 0.478752 0.478752 1.300000 0.600000 584 *** H23 hn 0.502412 0.502412 0.502412 1.300000 0.600000 585 *** C2 c3 0.118733 0.259403 0.004860 1.700000 1.908000 586 *** H33 h1 0.037243 0.037243 0.037243 1.300000 1.387000 587 *** N1 n -0.587226 -0.271048 0.755503 1.550000 1.824000 588 *** C1 c 0.767148 0.767148 -0.352654 1.700000 1.908000 589 *** O1 o -0.633712 -0.633712 0.133436 1.500000 1.661200 590 *** H30 hn 0.316178 0.316178 0.316178 1.300000 0.600000 591 *** H13 h1 0.103427 0.103427 0.103427 1.300000 1.387000 592 *** C3 c3 -0.125559 0.032510 0.601723 1.700000 1.908000 593 *** H11 hc 0.087533 0.087533 0.087533 1.300000 1.487000 594 *** C4 c3 0.109770 0.336824 0.518692 1.700000 1.908000 595 *** N2 n4 -0.765880 0.149358 0.826124 1.550000 1.824000 596 *** H32 hn 0.456601 0.456601 0.456601 1.300000 0.600000 597 *** H31 hn 0.458637 0.458637 0.458637 1.300000 0.600000 598 *** C5 c3 0.105715 0.339942 0.552505 1.700000 1.908000 599 *** H41 hx 0.118274 0.118274 0.118274 1.300000 1.100000 600 *** H42 hx 0.115953 0.115953 0.115953 1.300000 1.100000 601 *** C6 c3 -0.104772 0.063205 0.469417 1.700000 1.908000 602 *** H52 hc 0.082836 0.082836 0.082836 1.300000 1.487000 603 *** H51 hc 0.085141 0.085141 0.085141 1.300000 1.487000 604 *** H21 hx 0.116408 0.116408 0.116408 1.300000 1.100000 605 *** H22 hx 0.110646 0.110646 0.110646 1.300000 1.100000 606 *** H12 hc 0.070536 0.070536 0.070536 1.300000 1.487000 607 *** C7 c3 -0.104875 0.066270 0.479495 1.700000 1.908000 608 *** H61 hc 0.086492 0.086492 0.086492 1.300000 1.487000 609 *** H62 hc 0.084653 0.084653 0.084653 1.300000 1.487000 610 *** C8 c3 0.107724 0.350020 0.579631 1.700000 1.908000 611 *** N3 n4 -0.764748 0.163341 0.875741 1.550000 1.824000 612 *** H81 hn 0.464303 0.464303 0.464303 1.300000 0.600000 613 *** H82 hn 0.463786 0.463786 0.463786 1.300000 0.600000 614 *** H72 hx 0.120555 0.120555 0.120555 1.300000 1.100000 615 *** H71 hx 0.121741 0.121741 0.121741 1.300000 1.100000 616 *** C9 c3 0.109492 0.362380 0.584631 1.700000 1.908000 617 *** H92 hx 0.126182 0.126182 0.126182 1.300000 1.100000 618 *** H91 hx 0.126706 0.126706 0.126706 1.300000 1.100000 619 *** C10 c3 -0.137500 0.058910 0.789290 1.700000 1.908000 620 *** H101 hc 0.098327 0.098327 0.098327 1.300000 1.487000 621 *** H102 hc 0.098083 0.098083 0.098083 1.300000 1.487000 622 *** C11 c3 0.106086 0.368000 1.050718 1.700000 1.908000 623 *** H112 hx 0.130667 0.130667 0.130667 1.300000 1.100000 624 *** H111 hx 0.131247 0.131247 0.131247 1.300000 1.100000 625 *** N4 n4 -0.837594 0.623808 0.991808 1.550000 1.824000 626 *** H121 hn 0.479186 0.479186 0.479186 1.300000 0.600000 627 *** H122 hn 0.478853 0.478853 0.478853 1.300000 0.600000 628 *** H23 hn 0.503363 0.503363 0.503363 1.300000 0.600000 629 *** C2 c3 0.095068 0.232389 0.009723 1.700000 1.908000 630 *** H35 h1 0.104124 0.104124 0.104124 1.300000 1.387000 631 *** N1 n -0.555853 -0.255176 0.729258 1.550000 1.824000 632 *** C1 c 0.752045 0.752045 -0.352283 1.700000 1.908000 633 *** O1 o -0.623586 -0.623586 0.128459 1.500000 1.661200 634 *** H34 hn 0.300677 0.300677 0.300677 1.300000 0.600000 635 *** H13 h1 0.033197 0.033197 0.033197 1.300000 1.387000 636 *** C3 c3 -0.155009 0.015162 0.620746 1.700000 1.908000 637 *** H11 hc 0.101441 0.101441 0.101441 1.300000 1.487000 638 *** C4 c3 0.113354 0.335229 0.500015 1.700000 1.908000 639 *** N2 n4 -0.765206 0.149624 0.822608 1.550000 1.824000 640 *** H32 hn 0.455063 0.455063 0.455063 1.300000 0.600000 641 *** H31 hn 0.459767 0.459767 0.459767 1.300000 0.600000 642 *** C5 c3 0.104627 0.337755 0.550952 1.700000 1.908000 643 *** H41 hx 0.117370 0.117370 0.117370 1.300000 1.100000 644 *** H42 hx 0.115758 0.115758 0.115758 1.300000 1.100000 645 *** C6 c3 -0.103995 0.063573 0.466457 1.700000 1.908000 646 *** H52 hc 0.083061 0.083061 0.083061 1.300000 1.487000 647 *** H51 hc 0.084507 0.084507 0.084507 1.300000 1.487000 648 *** H21 hx 0.115142 0.115142 0.115142 1.300000 1.100000 649 *** H22 hx 0.106733 0.106733 0.106733 1.300000 1.100000 650 *** H12 hc 0.068730 0.068730 0.068730 1.300000 1.487000 651 *** C7 c3 -0.105604 0.065129 0.478959 1.700000 1.908000 652 *** H61 hc 0.085379 0.085379 0.085379 1.300000 1.487000 653 *** H62 hc 0.085354 0.085354 0.085354 1.300000 1.487000 654 *** C8 c3 0.108063 0.350257 0.578531 1.700000 1.908000 655 *** N3 n4 -0.764854 0.163145 0.875849 1.550000 1.824000 656 *** H81 hn 0.463851 0.463851 0.463851 1.300000 0.600000 657 *** H82 hn 0.464148 0.464148 0.464148 1.300000 0.600000 658 *** H72 hx 0.121045 0.121045 0.121045 1.300000 1.100000 659 *** H71 hx 0.121149 0.121149 0.121149 1.300000 1.100000 660 *** C9 c3 0.109586 0.362447 0.583952 1.700000 1.908000 661 *** H92 hx 0.126486 0.126486 0.126486 1.300000 1.100000 662 *** H91 hx 0.126375 0.126375 0.126375 1.300000 1.100000 663 *** C10 c3 -0.137786 0.058360 0.789157 1.700000 1.908000 664 *** H101 hc 0.097907 0.097907 0.097907 1.300000 1.487000 665 *** H102 hc 0.098239 0.098239 0.098239 1.300000 1.487000 666 *** C11 c3 0.106201 0.368350 1.050335 1.700000 1.908000 667 *** H112 hx 0.131284 0.131284 0.131284 1.300000 1.100000 668 *** H111 hx 0.130865 0.130865 0.130865 1.300000 1.100000 669 *** N4 n4 -0.837557 0.623625 0.991975 1.550000 1.824000 670 *** H121 hn 0.478625 0.478625 0.478625 1.300000 0.600000 671 *** H122 hn 0.479196 0.479196 0.479196 1.300000 0.600000 672 *** H23 hn 0.503361 0.503361 0.503361 1.300000 0.600000 673 *** C2 c3 0.130806 0.270355 0.036874 1.700000 1.908000 674 *** H37 h1 0.079514 0.079514 0.079514 1.300000 1.387000 675 *** N1 n -0.577344 -0.248643 0.788652 1.550000 1.824000 676 *** C1 c 0.766940 0.766940 -0.351633 1.700000 1.908000 677 *** O1 o -0.655236 -0.655236 0.111704 1.500000 1.661200 678 *** H36 hn 0.328701 0.328701 0.328701 1.300000 0.600000 679 *** H13 h1 0.060035 0.060035 0.060035 1.300000 1.387000 680 *** C3 c3 -0.163137 0.014181 0.611898 1.700000 1.908000 681 *** H11 hc 0.106066 0.106066 0.106066 1.300000 1.487000 682 *** C4 c3 0.116672 0.336842 0.500302 1.700000 1.908000 683 *** N2 n4 -0.765698 0.149279 0.823262 1.550000 1.824000 684 *** H32 hn 0.454902 0.454902 0.454902 1.300000 0.600000 685 *** H31 hn 0.460075 0.460075 0.460075 1.300000 0.600000 686 *** C5 c3 0.104454 0.337141 0.548727 1.700000 1.908000 687 *** H41 hx 0.117441 0.117441 0.117441 1.300000 1.100000 688 *** H42 hx 0.115246 0.115246 0.115246 1.300000 1.100000 689 *** C6 c3 -0.104406 0.062307 0.464754 1.700000 1.908000 690 *** H52 hc 0.082491 0.082491 0.082491 1.300000 1.487000 691 *** H51 hc 0.084222 0.084222 0.084222 1.300000 1.487000 692 *** H21 hx 0.114045 0.114045 0.114045 1.300000 1.100000 693 *** H22 hx 0.106125 0.106125 0.106125 1.300000 1.100000 694 *** H12 hc 0.071252 0.071252 0.071252 1.300000 1.487000 695 *** C7 c3 -0.105624 0.065306 0.477160 1.700000 1.908000 696 *** H61 hc 0.085753 0.085753 0.085753 1.300000 1.487000 697 *** H62 hc 0.085177 0.085177 0.085177 1.300000 1.487000 698 *** C8 c3 0.107805 0.349547 0.578254 1.700000 1.908000 699 *** N3 n4 -0.764711 0.163401 0.874647 1.550000 1.824000 700 *** H81 hn 0.463875 0.463875 0.463875 1.300000 0.600000 701 *** H82 hn 0.464237 0.464237 0.464237 1.300000 0.600000 702 *** H72 hx 0.120885 0.120885 0.120885 1.300000 1.100000 703 *** H71 hx 0.120857 0.120857 0.120857 1.300000 1.100000 704 *** C9 c3 0.109198 0.361699 0.583507 1.700000 1.908000 705 *** H92 hx 0.126544 0.126544 0.126544 1.300000 1.100000 706 *** H91 hx 0.125957 0.125957 0.125957 1.300000 1.100000 707 *** C10 c3 -0.137673 0.058407 0.787887 1.700000 1.908000 708 *** H101 hc 0.097683 0.097683 0.097683 1.300000 1.487000 709 *** H102 hc 0.098397 0.098397 0.098397 1.300000 1.487000 710 *** C11 c3 0.105963 0.367781 1.048639 1.700000 1.908000 711 *** H112 hx 0.131313 0.131313 0.131313 1.300000 1.100000 712 *** H111 hx 0.130505 0.130505 0.130505 1.300000 1.100000 713 *** N4 n4 -0.837506 0.622451 0.990232 1.550000 1.824000 714 *** H121 hn 0.478332 0.478332 0.478332 1.300000 0.600000 715 *** H122 hn 0.479094 0.479094 0.479094 1.300000 0.600000 716 *** H23 hn 0.502531 0.502531 0.502531 1.300000 0.600000 717 *** C2 c3 0.122691 0.260875 0.067749 1.700000 1.908000 718 *** H39 h1 0.072985 0.072985 0.072985 1.300000 1.387000 719 *** N1 n -0.550177 -0.207307 0.825072 1.550000 1.824000 720 *** C1 c 0.771504 0.771504 -0.331395 1.700000 1.908000 721 *** O1 o -0.664030 -0.664030 0.107474 1.500000 1.661200 722 *** H38 hn 0.342870 0.342870 0.342870 1.300000 0.600000 723 *** H13 h1 0.065199 0.065199 0.065199 1.300000 1.387000 724 *** C1 c3 -0.101876 0.065584 0.389302 1.700000 1.908000 725 *** C2 c3 0.098391 0.174896 0.230414 1.700000 1.908000 726 *** N5 n -0.544452 -0.225566 0.701375 1.550000 1.824000 727 *** C3 c3 0.121488 0.215500 0.154618 1.700000 1.908000 728 *** O1 os -0.454982 -0.454982 0.152498 1.500000 1.683700 729 *** C4 c3 0.148198 0.219204 0.463337 1.700000 1.908000 730 *** O6 oh -0.616887 -0.181100 0.038104 1.500000 1.721000 731 *** C5 c3 0.111282 0.209733 0.111778 1.700000 1.908000 732 *** O7 os -0.465981 -0.465981 0.191350 1.500000 1.683700 733 *** C6 c3 0.080847 0.148822 0.209445 1.700000 1.908000 734 *** N3 n -0.554175 -0.214694 0.701068 1.550000 1.824000 735 *** C14 c3 0.357965 0.447598 -0.256540 1.700000 1.908000 736 *** O9 os -0.394005 -0.394005 0.241191 1.500000 1.683700 737 *** C16 c3 0.096767 0.155848 0.595781 1.700000 1.908000 738 *** O8 oh -0.612436 -0.176907 -0.021059 1.500000 1.721000 739 *** C17 c3 0.073307 0.169242 0.253593 1.700000 1.908000 740 *** N4 n -0.554156 -0.231562 0.709184 1.550000 1.824000 741 *** C19 c3 0.099241 0.160065 0.330970 1.700000 1.908000 742 *** O11 oh -0.635561 -0.185935 -0.025870 1.500000 1.721000 743 *** C21 c3 0.105305 0.187598 0.188036 1.700000 1.908000 744 *** C9 c3 0.126089 0.234378 0.234032 1.700000 1.908000 745 *** O10 oh -0.621711 -0.187944 0.046434 1.500000 1.721000 746 *** C13 c3 0.068774 0.174813 0.548950 1.700000 1.908000 747 *** O5 oh -0.596581 -0.167589 0.007224 1.500000 1.721000 748 *** C15 c3 0.321868 0.391980 -0.297772 1.700000 1.908000 749 *** O15 os -0.409583 -0.409583 0.192879 1.500000 1.683700 750 *** C18 c3 0.131185 0.210482 0.234154 1.700000 1.908000 751 *** C7 c3 0.093408 0.243682 0.239122 1.700000 1.908000 752 *** N1 n -0.538677 -0.215042 0.795788 1.550000 1.824000 753 *** C20 c3 0.121291 0.189573 0.372482 1.700000 1.908000 754 *** O3 oh -0.618786 -0.177319 0.012254 1.500000 1.721000 755 *** C22 c3 0.074384 0.149746 0.343252 1.700000 1.908000 756 *** O4 oh -0.599251 -0.170880 -0.021134 1.500000 1.721000 757 *** H11 hc 0.098660 0.098660 0.098660 1.300000 1.487000 758 *** H12 hc 0.068800 0.068800 0.068800 1.300000 1.487000 759 *** H2 h1 0.076505 0.076505 0.076505 1.300000 1.387000 760 *** H51 hn 0.318886 0.318886 0.318886 1.300000 0.600000 761 *** H3 h1 0.094012 0.094012 0.094012 1.300000 1.387000 762 *** H4 h1 0.071006 0.071006 0.071006 1.300000 1.387000 763 *** H6 ho 0.435787 0.435787 0.435787 0.800000 0.000000 764 *** H5 h1 0.098451 0.098451 0.098451 1.300000 1.387000 765 *** H28 h1 0.067975 0.067975 0.067975 1.300000 1.387000 766 *** H32 hn 0.339481 0.339481 0.339481 1.300000 0.600000 767 *** H14 h2 0.089633 0.089633 0.089633 1.300000 1.287000 768 *** H16 h1 0.059081 0.059081 0.059081 1.300000 1.387000 769 *** H8 ho 0.435529 0.435529 0.435529 0.800000 0.000000 770 *** H17 h1 0.095935 0.095935 0.095935 1.300000 1.387000 771 *** H43 hn 0.322594 0.322594 0.322594 1.300000 0.600000 772 *** H19 h1 0.060824 0.060824 0.060824 1.300000 1.387000 773 *** H24 ho 0.449626 0.449626 0.449626 0.800000 0.000000 774 *** H21 h1 0.082293 0.082293 0.082293 1.300000 1.387000 775 *** H91 h1 0.045649 0.045649 0.045649 1.300000 1.387000 776 *** H92 h1 0.062640 0.062640 0.062640 1.300000 1.387000 777 *** H10 ho 0.433767 0.433767 0.433767 0.800000 0.000000 778 *** H13 h1 0.106039 0.106039 0.106039 1.300000 1.387000 779 *** H29 ho 0.428992 0.428992 0.428992 0.800000 0.000000 780 *** H15 h2 0.070112 0.070112 0.070112 1.300000 1.287000 781 *** H18 h1 0.079297 0.079297 0.079297 1.300000 1.387000 782 *** H71 h1 0.070305 0.070305 0.070305 1.300000 1.387000 783 *** H72 h1 0.079969 0.079969 0.079969 1.300000 1.387000 784 *** H25 hn 0.323635 0.323635 0.323635 1.300000 0.600000 785 *** H20 h1 0.068282 0.068282 0.068282 1.300000 1.387000 786 *** H26 ho 0.441467 0.441467 0.441467 0.800000 0.000000 787 *** H22 h1 0.075362 0.075362 0.075362 1.300000 1.387000 788 *** H27 ho 0.428371 0.428371 0.428371 0.800000 0.000000 789 *** C3 c3 -0.138485 0.016505 0.613166 1.700000 1.908000 790 *** H11 hc 0.067617 0.067617 0.067617 1.300000 1.487000 791 *** C4 c3 0.110709 0.337258 0.501333 1.700000 1.908000 792 *** N2 n4 -0.765881 0.147570 0.824506 1.550000 1.824000 793 *** H32 hn 0.458280 0.458280 0.458280 1.300000 0.600000 794 *** H31 hn 0.455171 0.455171 0.455171 1.300000 0.600000 795 *** C5 c3 0.104972 0.339678 0.548947 1.700000 1.908000 796 *** H41 hx 0.116718 0.116718 0.116718 1.300000 1.100000 797 *** H42 hx 0.117988 0.117988 0.117988 1.300000 1.100000 798 *** C6 c3 -0.104926 0.061699 0.468114 1.700000 1.908000 799 *** H52 hc 0.084063 0.084063 0.084063 1.300000 1.487000 800 *** H51 hc 0.082562 0.082562 0.082562 1.300000 1.487000 801 *** H21 hx 0.110069 0.110069 0.110069 1.300000 1.100000 802 *** H22 hx 0.116480 0.116480 0.116480 1.300000 1.100000 803 *** H12 hc 0.087373 0.087373 0.087373 1.300000 1.487000 804 *** C7 c3 -0.105200 0.066737 0.477669 1.700000 1.908000 805 *** H61 hc 0.085685 0.085685 0.085685 1.300000 1.487000 806 *** H62 hc 0.086252 0.086252 0.086252 1.300000 1.487000 807 *** C8 c3 0.107501 0.349233 0.579706 1.700000 1.908000 808 *** N3 n4 -0.764560 0.163736 0.874785 1.550000 1.824000 809 *** H81 hn 0.463816 0.463816 0.463816 1.300000 0.600000 810 *** H82 hn 0.464480 0.464480 0.464480 1.300000 0.600000 811 *** H72 hx 0.121221 0.121221 0.121221 1.300000 1.100000 812 *** H71 hx 0.120511 0.120511 0.120511 1.300000 1.100000 813 *** C9 c3 0.109252 0.361816 0.584123 1.700000 1.908000 814 *** H92 hx 0.126898 0.126898 0.126898 1.300000 1.100000 815 *** H91 hx 0.125666 0.125666 0.125666 1.300000 1.100000 816 *** C10 c3 -0.137592 0.058571 0.788197 1.700000 1.908000 817 *** H101 hc 0.097413 0.097413 0.097413 1.300000 1.487000 818 *** H102 hc 0.098750 0.098750 0.098750 1.300000 1.487000 819 *** C11 c3 0.105861 0.367810 1.048621 1.700000 1.908000 820 *** H112 hx 0.131350 0.131350 0.131350 1.300000 1.100000 821 *** H111 hx 0.130599 0.130599 0.130599 1.300000 1.100000 822 *** N4 n4 -0.837470 0.622240 0.990050 1.550000 1.824000 823 *** H121 hn 0.478546 0.478546 0.478546 1.300000 0.600000 824 *** H122 hn 0.478752 0.478752 0.478752 1.300000 0.600000 825 *** H23 hn 0.502412 0.502412 0.502412 1.300000 0.600000 826 *** C2 c3 0.118733 0.259403 0.004860 1.700000 1.908000 827 *** H33 h1 0.037243 0.037243 0.037243 1.300000 1.387000 828 *** N1 n -0.587226 -0.271048 0.755503 1.550000 1.824000 829 *** C1 c 0.767148 0.767148 -0.352654 1.700000 1.908000 830 *** O1 o -0.633712 -0.633712 0.133436 1.500000 1.661200 831 *** H30 hn 0.316178 0.316178 0.316178 1.300000 0.600000 832 *** H13 h1 0.103427 0.103427 0.103427 1.300000 1.387000 833 *** C3 c3 -0.125559 0.032510 0.601723 1.700000 1.908000 834 *** H11 hc 0.087533 0.087533 0.087533 1.300000 1.487000 835 *** C4 c3 0.109770 0.336824 0.518692 1.700000 1.908000 836 *** N2 n4 -0.765880 0.149358 0.826124 1.550000 1.824000 837 *** H32 hn 0.456601 0.456601 0.456601 1.300000 0.600000 838 *** H31 hn 0.458637 0.458637 0.458637 1.300000 0.600000 839 *** C5 c3 0.105715 0.339942 0.552505 1.700000 1.908000 840 *** H41 hx 0.118274 0.118274 0.118274 1.300000 1.100000 841 *** H42 hx 0.115953 0.115953 0.115953 1.300000 1.100000 842 *** C6 c3 -0.104772 0.063205 0.469417 1.700000 1.908000 843 *** H52 hc 0.082836 0.082836 0.082836 1.300000 1.487000 844 *** H51 hc 0.085141 0.085141 0.085141 1.300000 1.487000 845 *** H21 hx 0.116408 0.116408 0.116408 1.300000 1.100000 846 *** H22 hx 0.110646 0.110646 0.110646 1.300000 1.100000 847 *** H12 hc 0.070536 0.070536 0.070536 1.300000 1.487000 848 *** C7 c3 -0.104875 0.066270 0.479495 1.700000 1.908000 849 *** H61 hc 0.086492 0.086492 0.086492 1.300000 1.487000 850 *** H62 hc 0.084653 0.084653 0.084653 1.300000 1.487000 851 *** C8 c3 0.107724 0.350020 0.579631 1.700000 1.908000 852 *** N3 n4 -0.764748 0.163341 0.875741 1.550000 1.824000 853 *** H81 hn 0.464303 0.464303 0.464303 1.300000 0.600000 854 *** H82 hn 0.463786 0.463786 0.463786 1.300000 0.600000 855 *** H72 hx 0.120555 0.120555 0.120555 1.300000 1.100000 856 *** H71 hx 0.121741 0.121741 0.121741 1.300000 1.100000 857 *** C9 c3 0.109492 0.362380 0.584631 1.700000 1.908000 858 *** H92 hx 0.126182 0.126182 0.126182 1.300000 1.100000 859 *** H91 hx 0.126706 0.126706 0.126706 1.300000 1.100000 860 *** C10 c3 -0.137500 0.058910 0.789290 1.700000 1.908000 861 *** H101 hc 0.098327 0.098327 0.098327 1.300000 1.487000 862 *** H102 hc 0.098083 0.098083 0.098083 1.300000 1.487000 863 *** C11 c3 0.106086 0.368000 1.050718 1.700000 1.908000 864 *** H112 hx 0.130667 0.130667 0.130667 1.300000 1.100000 865 *** H111 hx 0.131247 0.131247 0.131247 1.300000 1.100000 866 *** N4 n4 -0.837594 0.623808 0.991808 1.550000 1.824000 867 *** H121 hn 0.479186 0.479186 0.479186 1.300000 0.600000 868 *** H122 hn 0.478853 0.478853 0.478853 1.300000 0.600000 869 *** H23 hn 0.503363 0.503363 0.503363 1.300000 0.600000 870 *** C2 c3 0.095068 0.232389 0.009723 1.700000 1.908000 871 *** H35 h1 0.104124 0.104124 0.104124 1.300000 1.387000 872 *** N1 n -0.555853 -0.255176 0.729258 1.550000 1.824000 873 *** C1 c 0.752045 0.752045 -0.352283 1.700000 1.908000 874 *** O1 o -0.623586 -0.623586 0.128459 1.500000 1.661200 875 *** H34 hn 0.300677 0.300677 0.300677 1.300000 0.600000 876 *** H13 h1 0.033197 0.033197 0.033197 1.300000 1.387000 877 *** C3 c3 -0.155009 0.015162 0.620746 1.700000 1.908000 878 *** H11 hc 0.101441 0.101441 0.101441 1.300000 1.487000 879 *** C4 c3 0.113354 0.335229 0.500015 1.700000 1.908000 880 *** N2 n4 -0.765206 0.149624 0.822608 1.550000 1.824000 881 *** H32 hn 0.455063 0.455063 0.455063 1.300000 0.600000 882 *** H31 hn 0.459767 0.459767 0.459767 1.300000 0.600000 883 *** C5 c3 0.104627 0.337755 0.550952 1.700000 1.908000 884 *** H41 hx 0.117370 0.117370 0.117370 1.300000 1.100000 885 *** H42 hx 0.115758 0.115758 0.115758 1.300000 1.100000 886 *** C6 c3 -0.103995 0.063573 0.466457 1.700000 1.908000 887 *** H52 hc 0.083061 0.083061 0.083061 1.300000 1.487000 888 *** H51 hc 0.084507 0.084507 0.084507 1.300000 1.487000 889 *** H21 hx 0.115142 0.115142 0.115142 1.300000 1.100000 890 *** H22 hx 0.106733 0.106733 0.106733 1.300000 1.100000 891 *** H12 hc 0.068730 0.068730 0.068730 1.300000 1.487000 892 *** C7 c3 -0.105604 0.065129 0.478959 1.700000 1.908000 893 *** H61 hc 0.085379 0.085379 0.085379 1.300000 1.487000 894 *** H62 hc 0.085354 0.085354 0.085354 1.300000 1.487000 895 *** C8 c3 0.108063 0.350257 0.578531 1.700000 1.908000 896 *** N3 n4 -0.764854 0.163145 0.875849 1.550000 1.824000 897 *** H81 hn 0.463851 0.463851 0.463851 1.300000 0.600000 898 *** H82 hn 0.464148 0.464148 0.464148 1.300000 0.600000 899 *** H72 hx 0.121045 0.121045 0.121045 1.300000 1.100000 900 *** H71 hx 0.121149 0.121149 0.121149 1.300000 1.100000 901 *** C9 c3 0.109586 0.362447 0.583952 1.700000 1.908000 902 *** H92 hx 0.126486 0.126486 0.126486 1.300000 1.100000 903 *** H91 hx 0.126375 0.126375 0.126375 1.300000 1.100000 904 *** C10 c3 -0.137786 0.058360 0.789157 1.700000 1.908000 905 *** H101 hc 0.097907 0.097907 0.097907 1.300000 1.487000 906 *** H102 hc 0.098239 0.098239 0.098239 1.300000 1.487000 907 *** C11 c3 0.106201 0.368350 1.050335 1.700000 1.908000 908 *** H112 hx 0.131284 0.131284 0.131284 1.300000 1.100000 909 *** H111 hx 0.130865 0.130865 0.130865 1.300000 1.100000 910 *** N4 n4 -0.837557 0.623625 0.991975 1.550000 1.824000 911 *** H121 hn 0.478625 0.478625 0.478625 1.300000 0.600000 912 *** H122 hn 0.479196 0.479196 0.479196 1.300000 0.600000 913 *** H23 hn 0.503361 0.503361 0.503361 1.300000 0.600000 914 *** C2 c3 0.130806 0.270355 0.036874 1.700000 1.908000 915 *** H37 h1 0.079514 0.079514 0.079514 1.300000 1.387000 916 *** N1 n -0.577344 -0.248643 0.788652 1.550000 1.824000 917 *** C1 c 0.766940 0.766940 -0.351633 1.700000 1.908000 918 *** O1 o -0.655236 -0.655236 0.111704 1.500000 1.661200 919 *** H36 hn 0.328701 0.328701 0.328701 1.300000 0.600000 920 *** H13 h1 0.060035 0.060035 0.060035 1.300000 1.387000 921 *** C3 c3 -0.163137 0.014181 0.611898 1.700000 1.908000 922 *** H11 hc 0.106066 0.106066 0.106066 1.300000 1.487000 923 *** C4 c3 0.116672 0.336842 0.500302 1.700000 1.908000 924 *** N2 n4 -0.765698 0.149279 0.823262 1.550000 1.824000 925 *** H32 hn 0.454902 0.454902 0.454902 1.300000 0.600000 926 *** H31 hn 0.460075 0.460075 0.460075 1.300000 0.600000 927 *** C5 c3 0.104454 0.337141 0.548727 1.700000 1.908000 928 *** H41 hx 0.117441 0.117441 0.117441 1.300000 1.100000 929 *** H42 hx 0.115246 0.115246 0.115246 1.300000 1.100000 930 *** C6 c3 -0.104406 0.062307 0.464754 1.700000 1.908000 931 *** H52 hc 0.082491 0.082491 0.082491 1.300000 1.487000 932 *** H51 hc 0.084222 0.084222 0.084222 1.300000 1.487000 933 *** H21 hx 0.114045 0.114045 0.114045 1.300000 1.100000 934 *** H22 hx 0.106125 0.106125 0.106125 1.300000 1.100000 935 *** H12 hc 0.071252 0.071252 0.071252 1.300000 1.487000 936 *** C7 c3 -0.105624 0.065306 0.477160 1.700000 1.908000 937 *** H61 hc 0.085753 0.085753 0.085753 1.300000 1.487000 938 *** H62 hc 0.085177 0.085177 0.085177 1.300000 1.487000 939 *** C8 c3 0.107805 0.349547 0.578254 1.700000 1.908000 940 *** N3 n4 -0.764711 0.163401 0.874647 1.550000 1.824000 941 *** H81 hn 0.463875 0.463875 0.463875 1.300000 0.600000 942 *** H82 hn 0.464237 0.464237 0.464237 1.300000 0.600000 943 *** H72 hx 0.120885 0.120885 0.120885 1.300000 1.100000 944 *** H71 hx 0.120857 0.120857 0.120857 1.300000 1.100000 945 *** C9 c3 0.109198 0.361699 0.583507 1.700000 1.908000 946 *** H92 hx 0.126544 0.126544 0.126544 1.300000 1.100000 947 *** H91 hx 0.125957 0.125957 0.125957 1.300000 1.100000 948 *** C10 c3 -0.137673 0.058407 0.787887 1.700000 1.908000 949 *** H101 hc 0.097683 0.097683 0.097683 1.300000 1.487000 950 *** H102 hc 0.098397 0.098397 0.098397 1.300000 1.487000 951 *** C11 c3 0.105963 0.367781 1.048639 1.700000 1.908000 952 *** H112 hx 0.131313 0.131313 0.131313 1.300000 1.100000 953 *** H111 hx 0.130505 0.130505 0.130505 1.300000 1.100000 954 *** N4 n4 -0.837506 0.622451 0.990232 1.550000 1.824000 955 *** H121 hn 0.478332 0.478332 0.478332 1.300000 0.600000 956 *** H122 hn 0.479094 0.479094 0.479094 1.300000 0.600000 957 *** H23 hn 0.502531 0.502531 0.502531 1.300000 0.600000 958 *** C2 c3 0.122691 0.260875 0.067749 1.700000 1.908000 959 *** H39 h1 0.072985 0.072985 0.072985 1.300000 1.387000 960 *** N1 n -0.550177 -0.207307 0.825072 1.550000 1.824000 961 *** C1 c 0.771504 0.771504 -0.331395 1.700000 1.908000 962 *** O1 o -0.664030 -0.664030 0.107474 1.500000 1.661200 963 *** H38 hn 0.342870 0.342870 0.342870 1.300000 0.600000 964 *** H13 h1 0.065199 0.065199 0.065199 1.300000 1.387000 total system charges (+/-) for PB 48.0000 146.4403 -98.4403 cavity_surften = 0.0378 cavity_offset = -0.5692 SAS Surface: surface dots generated: 366 -------------------------------------------------------------------------------- 3. ATOMIC COORDINATES AND VELOCITIES -------------------------------------------------------------------------------- trajectory generated by ptraj begin time read from input coords = 0.000 ps Number of triangulated 3-point waters found: 0 -------------------------------------------------------------------------------- 4. RESULTS -------------------------------------------------------------------------------- NB-update: atom-based nb list 37535 ======== Setting up Grid Parameters ======== Using bounding box for grid setup Bounding Box at level: 2 Bounding Box Center: 52.500 47.000 50.500 Xmin, Xmax, Xmax-Xmin: 30.137 75.043 44.906 Ymin, Ymax, Ymax-Ymin: 21.512 72.333 50.821 Zmin, Zmax, Zmax-Zmin: 24.226 76.443 52.217 beginning box center at level 2 52.500 47.000 50.500 Grid dimension at level 2 111 123 125 Grid origin corrected at level 2 24.500 16.000 19.000 Bounding Box at level: 1 Bounding Box Center: 52.500 47.000 50.500 Xmin, Xmax, Xmax-Xmin: 30.137 75.043 44.906 Ymin, Ymax, Ymax-Ymin: 21.512 72.333 50.821 Zmin, Zmax, Zmax-Zmin: 24.226 76.443 52.217 beginning box center at level 1 52.500 47.000 50.500 Grid dimension at level 1 47 53 53 Grid origin corrected at level 1 -43.500 -61.000 -57.500 ------- VMD goodie -------- #First Level Geometric Box draw materials off draw color green draw line " -43.500 -61.000 -57.500" " 144.500 -61.000 -57.500" draw line " -43.500 -61.000 -57.500" " -43.500 151.000 -57.500" draw line " -43.500 -61.000 -57.500" " -43.500 -61.000 154.500" draw line " 144.500 -61.000 -57.500" " 144.500 151.000 -57.500" draw line " 144.500 -61.000 -57.500" " 144.500 -61.000 154.500" draw line " -43.500 151.000 -57.500" " 144.500 151.000 -57.500" draw line " -43.500 151.000 -57.500" " -43.500 151.000 154.500" draw line " -43.500 -61.000 154.500" " 144.500 -61.000 154.500" draw line " -43.500 -61.000 154.500" " -43.500 151.000 154.500" draw line " 144.500 151.000 154.500" " 144.500 151.000 -57.500" draw line " 144.500 151.000 154.500" " -43.500 151.000 154.500" draw line " 144.500 151.000 154.500" " 144.500 -61.000 154.500" #2nd Level Geometric Box draw color blue draw line " 24.500 16.000 19.000" " 80.500 16.000 19.000" draw line " 24.500 16.000 19.000" " 24.500 78.000 19.000" draw line " 24.500 16.000 19.000" " 24.500 16.000 82.000" draw line " 80.500 16.000 19.000" " 80.500 78.000 19.000" draw line " 80.500 16.000 19.000" " 80.500 16.000 82.000" draw line " 24.500 78.000 19.000" " 80.500 78.000 19.000" draw line " 24.500 78.000 19.000" " 24.500 78.000 82.000" draw line " 24.500 16.000 82.000" " 80.500 16.000 82.000" draw line " 24.500 16.000 82.000" " 24.500 78.000 82.000" draw line " 80.500 78.000 82.000" " 80.500 78.000 19.000" draw line " 80.500 78.000 82.000" " 24.500 78.000 82.000" draw line " 80.500 78.000 82.000" " 80.500 16.000 82.000" --- End VMD goodie -------- ======== Setting up Solvent Accessibility Data ======== Setting up working radii Number of SA srf points exposed 34408 Number of SA arcs generated 16676 Number of SA arc points exposed 73833 with resolution (A) = .625000E-01 SAV: Bounding Box Center: 52.500 47.000 50.500 SAV: Xmin, Xmax, Xmax-Xmin: 28.737 76.443 47.706 SAV: Ymin, Ymax, Ymax-Ymin: 20.112 73.733 53.621 SAV: Zmin, Zmax, Zmax-Zmin: 22.826 77.843 55.017 SAV: Grid dimension 109 121 125 SAV: Grid origin 25.000 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20.5243853165345 879 0.0000000000000 880 0.0000000000000 881 12.5148690954479 882 5.7568397839060 883 0.0000000000000 884 2.5029738190896 885 11.2633821859031 886 0.0000000000000 887 15.5184376783554 888 15.2681402964464 889 0.0000000000000 890 10.2621926582673 891 3.5041633467254 892 0.0000000000000 893 14.7675455326285 894 19.0226010250808 895 0.0000000000000 896 0.0000000000000 897 18.0214114974449 898 18.7723036431718 899 13.0154638592658 900 9.7615978944493 901 0.0000000000000 902 20.0237905527166 903 17.2705193517181 904 0.0000000000000 905 11.0130848039941 906 17.0202219698091 907 0.3299530644918 908 18.7723036431718 909 24.7794408089868 910 0.0000000000000 911 29.7853884471659 912 27.5327120099853 913 24.7794408089868 914 0.9898591934753 915 8.7604083668135 916 0.0000000000000 917 1.3198122579671 918 2.0212629455391 919 0.0000000000000 920 16.2693298240822 921 0.0000000000000 922 12.5148690954479 923 0.0000000000000 924 0.0000000000000 925 10.5124900401762 926 19.0226010250808 927 0.0000000000000 928 17.2705193517181 929 12.2645717135389 930 0.0000000000000 931 10.7627874220852 932 19.2728984069897 933 19.0226010250808 934 20.2740879346255 935 12.0142743316300 936 0.3299530644918 937 19.5231957888987 938 12.5148690954479 939 0.0000000000000 940 0.0000000000000 941 12.0142743316300 942 14.7675455326285 943 18.7723036431718 944 13.5160586230837 945 0.0000000000000 946 19.5231957888987 947 19.7734931708076 948 0.0000000000000 949 12.5148690954479 950 14.5172481507195 951 0.0000000000000 952 20.5243853165345 953 24.7794408089868 954 0.0000000000000 955 26.5315224823495 956 29.7853884471659 957 26.2812251004405 958 0.0000000000000 959 14.2669507688106 960 0.0000000000000 961 0.0000000000000 962 0.0000000000000 963 4.7556502562702 964 17.0202219698091 ======== FDPB Summary ======== Do FDPB every 1 steps Nonbonded Update residue cutoff is set to 99.0000000000000 fdpb cutoff is set to 5.0000000000000 sas cutoff is set to 9.0000000000000 nonbonded cutoff is set to 0.0000000000000 Grid Constants Grid dimension 47 53 53 Grid spacing set to 4.000 Grid boundary -43.500 148.500 -61.000 155.000 -57.500 158.500 Dielectric Map Use Tan, Yang, and Luo optimized cavity radii definition Use level-set-based SES definition Compute SAS/SAR every 1 steps Solvent probe radius 1.40000000000000 Surface dots per atom 366 Boundary conditions sum of grid charges as independent DH spheres Physical constants Solute dielectric constant : 1.00000000000000 Solvent dielectric constant : 80.0000000000000 Temperature (K) : 300.000000000000 Ionic strength (mM) : 160.00000000000000 Debye-Huckel parameter (1/A): 0.12984706725481 FD Solver Option Use Modified ICCG solver Iteration data Maximum iterations : 100 Convergence criteria: 1.000000000000000E-03 Iterations required : 11 Norm of the constant vector: 3438.4321638895 Norm of the residual vector: 1.6992285560849 Convergence achieved : 4.9418702335624239E-04 PB Bomb in epsmap(): epsy out of range 72 92 98 epsin,epsout,epsy: 5.727708488333222E-007 4.582166790666577E-005 4.582166790671721E-005