USER MOD reduce.3.24.130724 H: found=0, std=0, add=275, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 276 hydrogens (59 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD NoAdj-H: X 13 LYS HZ1 : X 13 LYS NZ : X 101 GGL CD :(NH2R) USER MOD NoAdj-H: X 13 LYS HZ3 : X 13 LYS NZ : X 101 GGL CD :(NH2R) USER MOD NoAdj-H: X 101 GGL HXT : X 101 GGL OXT : X 101 GGL C :(short bond) USER MOD NoAdj-H: X 101 GGL H2 : X 101 GGL N : X 102 GGL CD :(H bumps) USER MOD NoAdj-H: X 102 GGL HXT : X 102 GGL OXT : X 102 GGL C :(short bond) USER MOD NoAdj-H: X 102 GGL H : X 102 GGL N : X 103 PLM C1 :(H bumps) USER MOD Single : X 1 HIS : no HD1:sc= -0.139 X(o=-0.14,f=-0.46) USER MOD Single : X 1 HIS N :NH3+ -167:sc= -0.191 (180deg=-0.529) USER MOD Single : X 3 GLN : amide:sc=-0.00358 X(o=-0.0036,f=-0.12) USER MOD Single : X 5 THR OG1 : rot 180:sc= -2.74! USER MOD Single : X 7 THR OG1 : rot -47:sc= -0.559! USER MOD Single : X 8 SER OG : rot 180:sc= 0 USER MOD Single : X 10 TYR OH : rot 180:sc= -0.108 USER MOD Single : X 11 SER OG : rot 180:sc= 0 USER MOD Single : X 12 LYS NZ :NH3+ 170:sc= 0 (180deg=-0.0719) USER MOD Single : X 13 LYS NZ :NH3+ 180:sc= -0.0851 (180deg=-0.0851) USER MOD Single : X 20 GLN : amide:sc= -0.0857 X(o=-0.086,f=0) USER MOD Single : X 24 GLN : amide:sc= -15.3! C(o=-15!,f=-7.5!) USER MOD Single : X 27 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : X 28 ASN : amide:sc= -0.163 X(o=-0.16,f=-0.25) USER MOD Single : X 29 THR OG1 : rot 45:sc= 0.702 USER MOD ----------------------------------------------------------------- ATOM 1 N HIS X 1 43.549 2.388 4.420 1.00 0.00 N ATOM 2 CA HIS X 1 43.365 3.219 5.642 1.00 0.00 C ATOM 3 C HIS X 1 41.972 3.841 5.626 1.00 0.00 C ATOM 4 O HIS X 1 41.503 4.361 6.637 1.00 0.00 O ATOM 5 CB HIS X 1 44.428 4.317 5.673 1.00 0.00 C ATOM 6 CG HIS X 1 45.796 3.691 5.668 1.00 0.00 C ATOM 7 ND1 HIS X 1 46.502 3.472 4.496 1.00 0.00 N ATOM 8 CD2 HIS X 1 46.599 3.231 6.682 1.00 0.00 C ATOM 9 CE1 HIS X 1 47.675 2.902 4.830 1.00 0.00 C ATOM 10 NE2 HIS X 1 47.785 2.733 6.151 1.00 0.00 N ATOM 0 H1 HIS X 1 44.395 1.793 4.529 1.00 0.00 H new ATOM 0 H2 HIS X 1 42.715 1.782 4.284 1.00 0.00 H new ATOM 0 H3 HIS X 1 43.665 3.008 3.593 1.00 0.00 H new ATOM 0 HA HIS X 1 43.468 2.596 6.531 1.00 0.00 H new ATOM 0 HB2 HIS X 1 44.314 4.973 4.810 1.00 0.00 H new ATOM 0 HB3 HIS X 1 44.302 4.935 6.562 1.00 0.00 H new ATOM 0 HD2 HIS X 1 46.348 3.252 7.732 1.00 0.00 H new ATOM 0 HE1 HIS X 1 48.434 2.616 4.117 1.00 0.00 H new ATOM 0 HE2 HIS X 1 48.570 2.326 6.661 1.00 0.00 H new HETATM 20 N AIB X 2 41.317 3.783 4.471 1.00 0.00 N HETATM 21 CA AIB X 2 39.979 4.344 4.334 1.00 0.00 C HETATM 22 C AIB X 2 40.015 5.855 4.533 1.00 0.00 C HETATM 23 O AIB X 2 41.052 6.490 4.343 1.00 0.00 O HETATM 24 CB1 AIB X 2 39.052 3.717 5.379 1.00 0.00 C HETATM 25 CB2 AIB X 2 39.430 4.029 2.940 1.00 0.00 C HETATM 0 H AIB X 2 41.688 3.356 3.622 1.00 0.00 H new HETATM 0 HB11 AIB X 2 38.051 4.137 5.276 1.00 0.00 H new HETATM 0 HB12 AIB X 2 39.010 2.638 5.228 1.00 0.00 H new HETATM 0 HB13 AIB X 2 39.434 3.929 6.378 1.00 0.00 H new HETATM 0 HB21 AIB X 2 38.429 4.449 2.840 1.00 0.00 H new HETATM 0 HB22 AIB X 2 40.084 4.464 2.184 1.00 0.00 H new HETATM 0 HB23 AIB X 2 39.385 2.949 2.802 1.00 0.00 H new ATOM 33 N GLN X 3 38.875 6.426 4.915 1.00 0.00 N ATOM 34 CA GLN X 3 38.788 7.865 5.137 1.00 0.00 C ATOM 35 C GLN X 3 39.280 8.623 3.907 1.00 0.00 C ATOM 36 O GLN X 3 38.484 9.033 3.061 1.00 0.00 O ATOM 37 CB GLN X 3 39.621 8.260 6.357 1.00 0.00 C ATOM 38 CG GLN X 3 39.136 7.482 7.582 1.00 0.00 C ATOM 39 CD GLN X 3 39.415 8.279 8.850 1.00 0.00 C ATOM 40 OE1 GLN X 3 38.920 9.395 9.005 1.00 0.00 O ATOM 41 NE2 GLN X 3 40.183 7.768 9.774 1.00 0.00 N ATOM 0 H GLN X 3 38.005 5.918 5.076 1.00 0.00 H new ATOM 0 HA GLN X 3 37.745 8.126 5.317 1.00 0.00 H new ATOM 0 HB2 GLN X 3 40.675 8.050 6.174 1.00 0.00 H new ATOM 0 HB3 GLN X 3 39.536 9.332 6.537 1.00 0.00 H new ATOM 0 HG2 GLN X 3 38.068 7.282 7.496 1.00 0.00 H new ATOM 0 HG3 GLN X 3 39.639 6.516 7.632 1.00 0.00 H new ATOM 0 HE21 GLN X 3 40.592 6.843 9.643 1.00 0.00 H new ATOM 0 HE22 GLN X 3 40.374 8.294 10.627 1.00 0.00 H new ATOM 50 N GLY X 4 40.594 8.801 3.807 1.00 0.00 N ATOM 51 CA GLY X 4 41.170 9.506 2.668 1.00 0.00 C ATOM 52 C GLY X 4 40.748 8.841 1.363 1.00 0.00 C ATOM 53 O GLY X 4 41.031 9.347 0.276 1.00 0.00 O ATOM 0 H GLY X 4 41.273 8.471 4.493 1.00 0.00 H new ATOM 0 HA2 GLY X 4 40.846 10.547 2.675 1.00 0.00 H new ATOM 0 HA3 GLY X 4 42.257 9.510 2.747 1.00 0.00 H new ATOM 57 N THR X 5 40.071 7.706 1.482 1.00 0.00 N ATOM 58 CA THR X 5 39.609 6.970 0.311 1.00 0.00 C ATOM 59 C THR X 5 38.168 6.515 0.505 1.00 0.00 C ATOM 60 O THR X 5 37.544 5.986 -0.415 1.00 0.00 O ATOM 61 CB THR X 5 40.504 5.754 0.075 1.00 0.00 C ATOM 62 OG1 THR X 5 39.740 4.566 0.229 1.00 0.00 O ATOM 63 CG2 THR X 5 41.650 5.762 1.086 1.00 0.00 C ATOM 0 H THR X 5 39.830 7.276 2.375 1.00 0.00 H new ATOM 0 HA THR X 5 39.657 7.629 -0.556 1.00 0.00 H new ATOM 0 HB THR X 5 40.912 5.792 -0.935 1.00 0.00 H new ATOM 0 HG1 THR X 5 40.313 3.786 0.076 1.00 0.00 H new ATOM 0 HG21 THR X 5 42.289 4.895 0.919 1.00 0.00 H new ATOM 0 HG22 THR X 5 42.236 6.673 0.965 1.00 0.00 H new ATOM 0 HG23 THR X 5 41.244 5.723 2.097 1.00 0.00 H new ATOM 71 N PHE X 6 37.647 6.725 1.708 1.00 0.00 N ATOM 72 CA PHE X 6 36.278 6.336 2.016 1.00 0.00 C ATOM 73 C PHE X 6 35.583 7.430 2.823 1.00 0.00 C ATOM 74 O PHE X 6 36.224 8.371 3.285 1.00 0.00 O ATOM 75 CB PHE X 6 36.274 5.025 2.806 1.00 0.00 C ATOM 76 CG PHE X 6 34.869 4.708 3.260 1.00 0.00 C ATOM 77 CD1 PHE X 6 33.931 4.220 2.344 1.00 0.00 C ATOM 78 CD2 PHE X 6 34.504 4.905 4.597 1.00 0.00 C ATOM 79 CE1 PHE X 6 32.627 3.927 2.765 1.00 0.00 C ATOM 80 CE2 PHE X 6 33.202 4.613 5.018 1.00 0.00 C ATOM 81 CZ PHE X 6 32.264 4.123 4.101 1.00 0.00 C ATOM 0 H PHE X 6 38.149 7.160 2.482 1.00 0.00 H new ATOM 0 HA PHE X 6 35.737 6.193 1.081 1.00 0.00 H new ATOM 0 HB2 PHE X 6 36.658 4.215 2.186 1.00 0.00 H new ATOM 0 HB3 PHE X 6 36.935 5.107 3.669 1.00 0.00 H new ATOM 0 HD1 PHE X 6 34.212 4.069 1.312 1.00 0.00 H new ATOM 0 HD2 PHE X 6 35.228 5.283 5.304 1.00 0.00 H new ATOM 0 HE1 PHE X 6 31.903 3.550 2.058 1.00 0.00 H new ATOM 0 HE2 PHE X 6 32.921 4.765 6.050 1.00 0.00 H new ATOM 0 HZ PHE X 6 31.259 3.896 4.426 1.00 0.00 H new ATOM 91 N THR X 7 34.270 7.297 2.989 1.00 0.00 N ATOM 92 CA THR X 7 33.502 8.282 3.743 1.00 0.00 C ATOM 93 C THR X 7 33.222 9.512 2.885 1.00 0.00 C ATOM 94 O THR X 7 32.067 9.872 2.658 1.00 0.00 O ATOM 95 CB THR X 7 34.274 8.698 4.999 1.00 0.00 C ATOM 96 OG1 THR X 7 35.131 7.639 5.398 1.00 0.00 O ATOM 97 CG2 THR X 7 33.288 9.012 6.126 1.00 0.00 C ATOM 0 H THR X 7 33.720 6.524 2.615 1.00 0.00 H new ATOM 0 HA THR X 7 32.553 7.831 4.033 1.00 0.00 H new ATOM 0 HB THR X 7 34.869 9.585 4.783 1.00 0.00 H new ATOM 0 HG1 THR X 7 34.634 6.795 5.389 1.00 0.00 H new ATOM 0 HG21 THR X 7 33.838 9.308 7.019 1.00 0.00 H new ATOM 0 HG22 THR X 7 32.631 9.826 5.819 1.00 0.00 H new ATOM 0 HG23 THR X 7 32.691 8.127 6.344 1.00 0.00 H new ATOM 105 N SER X 8 34.287 10.152 2.411 1.00 0.00 N ATOM 106 CA SER X 8 34.142 11.340 1.578 1.00 0.00 C ATOM 107 C SER X 8 33.233 11.053 0.388 1.00 0.00 C ATOM 108 O SER X 8 32.103 11.542 0.326 1.00 0.00 O ATOM 109 CB SER X 8 35.513 11.795 1.077 1.00 0.00 C ATOM 110 OG SER X 8 35.344 12.860 0.151 1.00 0.00 O ATOM 0 H SER X 8 35.251 9.871 2.588 1.00 0.00 H new ATOM 0 HA SER X 8 33.694 12.131 2.180 1.00 0.00 H new ATOM 0 HB2 SER X 8 36.130 12.120 1.915 1.00 0.00 H new ATOM 0 HB3 SER X 8 36.034 10.964 0.602 1.00 0.00 H new ATOM 0 HG SER X 8 36.221 13.156 -0.171 1.00 0.00 H new ATOM 116 N ASP X 9 33.730 10.259 -0.554 1.00 0.00 N ATOM 117 CA ASP X 9 32.952 9.914 -1.737 1.00 0.00 C ATOM 118 C ASP X 9 31.594 9.345 -1.338 1.00 0.00 C ATOM 119 O ASP X 9 30.560 9.744 -1.878 1.00 0.00 O ATOM 120 CB ASP X 9 33.709 8.884 -2.579 1.00 0.00 C ATOM 121 CG ASP X 9 35.104 9.405 -2.909 1.00 0.00 C ATOM 122 OD1 ASP X 9 35.215 10.210 -3.820 1.00 0.00 O ATOM 123 OD2 ASP X 9 36.042 8.992 -2.246 1.00 0.00 O ATOM 0 H ASP X 9 34.662 9.845 -0.522 1.00 0.00 H new ATOM 0 HA ASP X 9 32.797 10.820 -2.323 1.00 0.00 H new ATOM 0 HB2 ASP X 9 33.783 7.942 -2.036 1.00 0.00 H new ATOM 0 HB3 ASP X 9 33.161 8.680 -3.499 1.00 0.00 H new ATOM 128 N TYR X 10 31.603 8.413 -0.392 1.00 0.00 N ATOM 129 CA TYR X 10 30.367 7.795 0.073 1.00 0.00 C ATOM 130 C TYR X 10 29.506 8.814 0.813 1.00 0.00 C ATOM 131 O TYR X 10 29.832 10.000 0.863 1.00 0.00 O ATOM 132 CB TYR X 10 30.688 6.624 1.003 1.00 0.00 C ATOM 133 CG TYR X 10 30.993 5.395 0.182 1.00 0.00 C ATOM 134 CD1 TYR X 10 29.955 4.543 -0.212 1.00 0.00 C ATOM 135 CD2 TYR X 10 32.313 5.107 -0.182 1.00 0.00 C ATOM 136 CE1 TYR X 10 30.238 3.402 -0.971 1.00 0.00 C ATOM 137 CE2 TYR X 10 32.596 3.966 -0.941 1.00 0.00 C ATOM 138 CZ TYR X 10 31.559 3.113 -1.336 1.00 0.00 C ATOM 139 OH TYR X 10 31.838 1.988 -2.085 1.00 0.00 O ATOM 0 H TYR X 10 32.447 8.070 0.066 1.00 0.00 H new ATOM 0 HA TYR X 10 29.815 7.430 -0.793 1.00 0.00 H new ATOM 0 HB2 TYR X 10 31.540 6.872 1.636 1.00 0.00 H new ATOM 0 HB3 TYR X 10 29.844 6.431 1.666 1.00 0.00 H new ATOM 0 HD1 TYR X 10 28.936 4.766 0.070 1.00 0.00 H new ATOM 0 HD2 TYR X 10 33.113 5.765 0.123 1.00 0.00 H new ATOM 0 HE1 TYR X 10 29.438 2.744 -1.275 1.00 0.00 H new ATOM 0 HE2 TYR X 10 33.615 3.744 -1.222 1.00 0.00 H new ATOM 0 HH TYR X 10 32.802 1.937 -2.252 1.00 0.00 H new ATOM 149 N SER X 11 28.405 8.342 1.390 1.00 0.00 N ATOM 150 CA SER X 11 27.504 9.219 2.128 1.00 0.00 C ATOM 151 C SER X 11 26.975 10.327 1.223 1.00 0.00 C ATOM 152 O SER X 11 26.271 11.228 1.679 1.00 0.00 O ATOM 153 CB SER X 11 28.240 9.839 3.315 1.00 0.00 C ATOM 154 OG SER X 11 27.359 9.910 4.429 1.00 0.00 O ATOM 0 H SER X 11 28.117 7.364 1.361 1.00 0.00 H new ATOM 0 HA SER X 11 26.663 8.626 2.488 1.00 0.00 H new ATOM 0 HB2 SER X 11 29.116 9.241 3.567 1.00 0.00 H new ATOM 0 HB3 SER X 11 28.598 10.835 3.056 1.00 0.00 H new ATOM 0 HG SER X 11 27.829 10.306 5.193 1.00 0.00 H new ATOM 160 N LYS X 12 27.321 10.255 -0.059 1.00 0.00 N ATOM 161 CA LYS X 12 26.876 11.261 -1.018 1.00 0.00 C ATOM 162 C LYS X 12 26.395 10.607 -2.312 1.00 0.00 C ATOM 163 O LYS X 12 25.226 10.724 -2.677 1.00 0.00 O ATOM 164 CB LYS X 12 28.022 12.225 -1.333 1.00 0.00 C ATOM 165 CG LYS X 12 28.206 13.199 -0.167 1.00 0.00 C ATOM 166 CD LYS X 12 27.539 14.534 -0.505 1.00 0.00 C ATOM 167 CE LYS X 12 27.697 15.497 0.672 1.00 0.00 C ATOM 168 NZ LYS X 12 29.099 16.001 0.717 1.00 0.00 N ATOM 0 H LYS X 12 27.903 9.517 -0.455 1.00 0.00 H new ATOM 0 HA LYS X 12 26.045 11.809 -0.573 1.00 0.00 H new ATOM 0 HB2 LYS X 12 28.943 11.668 -1.504 1.00 0.00 H new ATOM 0 HB3 LYS X 12 27.807 12.775 -2.249 1.00 0.00 H new ATOM 0 HG2 LYS X 12 27.770 12.782 0.741 1.00 0.00 H new ATOM 0 HG3 LYS X 12 29.267 13.350 0.030 1.00 0.00 H new ATOM 0 HD2 LYS X 12 27.990 14.961 -1.401 1.00 0.00 H new ATOM 0 HD3 LYS X 12 26.482 14.380 -0.723 1.00 0.00 H new ATOM 0 HE2 LYS X 12 27.003 16.331 0.569 1.00 0.00 H new ATOM 0 HE3 LYS X 12 27.451 14.991 1.605 1.00 0.00 H new ATOM 0 HZ1 LYS X 12 29.167 16.778 1.405 1.00 0.00 H new ATOM 0 HZ2 LYS X 12 29.736 15.230 1.002 1.00 0.00 H new ATOM 0 HZ3 LYS X 12 29.374 16.347 -0.224 1.00 0.00 H new ATOM 182 N LYS X 13 27.306 9.929 -3.003 1.00 0.00 N ATOM 183 CA LYS X 13 26.961 9.273 -4.259 1.00 0.00 C ATOM 184 C LYS X 13 26.396 7.877 -4.013 1.00 0.00 C ATOM 185 O LYS X 13 25.184 7.709 -3.882 1.00 0.00 O ATOM 186 CB LYS X 13 28.200 9.173 -5.152 1.00 0.00 C ATOM 187 CG LYS X 13 27.837 8.450 -6.452 1.00 0.00 C ATOM 188 CD LYS X 13 28.416 9.217 -7.642 1.00 0.00 C ATOM 189 CE LYS X 13 28.054 8.494 -8.941 1.00 0.00 C ATOM 190 NZ LYS X 13 28.576 9.227 -10.088 1.00 0.00 N ATOM 0 H LYS X 13 28.279 9.820 -2.718 1.00 0.00 H new ATOM 0 HA LYS X 13 26.197 9.872 -4.755 1.00 0.00 H new ATOM 0 HB2 LYS X 13 28.583 10.169 -5.373 1.00 0.00 H new ATOM 0 HB3 LYS X 13 28.993 8.634 -4.633 1.00 0.00 H new ATOM 0 HG2 LYS X 13 28.228 7.433 -6.436 1.00 0.00 H new ATOM 0 HG3 LYS X 13 26.754 8.373 -6.548 1.00 0.00 H new ATOM 0 HD2 LYS X 13 28.024 10.234 -7.658 1.00 0.00 H new ATOM 0 HD3 LYS X 13 29.499 9.294 -7.546 1.00 0.00 H new ATOM 0 HE2 LYS X 13 28.463 7.484 -8.929 1.00 0.00 H new ATOM 0 HE3 LYS X 13 26.971 8.399 -9.023 1.00 0.00 H new ATOM 0 HZ2 LYS X 13 28.324 8.726 -10.964 1.00 0.00 H new ATOM 202 N LEU X 14 27.279 6.883 -3.958 1.00 0.00 N ATOM 203 CA LEU X 14 26.849 5.507 -3.732 1.00 0.00 C ATOM 204 C LEU X 14 25.739 5.462 -2.692 1.00 0.00 C ATOM 205 O LEU X 14 24.737 4.768 -2.869 1.00 0.00 O ATOM 206 CB LEU X 14 28.026 4.654 -3.265 1.00 0.00 C ATOM 207 CG LEU X 14 29.219 4.882 -4.192 1.00 0.00 C ATOM 208 CD1 LEU X 14 30.218 5.818 -3.513 1.00 0.00 C ATOM 209 CD2 LEU X 14 29.890 3.541 -4.487 1.00 0.00 C ATOM 0 H LEU X 14 28.286 7.003 -4.066 1.00 0.00 H new ATOM 0 HA LEU X 14 26.470 5.107 -4.673 1.00 0.00 H new ATOM 0 HB2 LEU X 14 28.293 4.913 -2.240 1.00 0.00 H new ATOM 0 HB3 LEU X 14 27.748 3.600 -3.265 1.00 0.00 H new ATOM 0 HG LEU X 14 28.880 5.332 -5.125 1.00 0.00 H new ATOM 0 HD11 LEU X 14 31.070 5.982 -4.173 1.00 0.00 H new ATOM 0 HD12 LEU X 14 29.736 6.772 -3.300 1.00 0.00 H new ATOM 0 HD13 LEU X 14 30.562 5.369 -2.581 1.00 0.00 H new ATOM 0 HD21 LEU X 14 30.742 3.698 -5.148 1.00 0.00 H new ATOM 0 HD22 LEU X 14 30.232 3.092 -3.554 1.00 0.00 H new ATOM 0 HD23 LEU X 14 29.175 2.875 -4.969 1.00 0.00 H new ATOM 221 N ASP X 15 25.915 6.217 -1.615 1.00 0.00 N ATOM 222 CA ASP X 15 24.908 6.264 -0.565 1.00 0.00 C ATOM 223 C ASP X 15 23.722 7.096 -1.033 1.00 0.00 C ATOM 224 O ASP X 15 23.208 7.940 -0.298 1.00 0.00 O ATOM 225 CB ASP X 15 25.498 6.877 0.707 1.00 0.00 C ATOM 226 CG ASP X 15 24.783 6.321 1.933 1.00 0.00 C ATOM 227 OD1 ASP X 15 23.577 6.154 1.867 1.00 0.00 O ATOM 228 OD2 ASP X 15 25.453 6.072 2.923 1.00 0.00 O ATOM 0 H ASP X 15 26.736 6.799 -1.447 1.00 0.00 H new ATOM 0 HA ASP X 15 24.577 5.249 -0.346 1.00 0.00 H new ATOM 0 HB2 ASP X 15 26.564 6.657 0.766 1.00 0.00 H new ATOM 0 HB3 ASP X 15 25.398 7.962 0.678 1.00 0.00 H new HETATM 233 N AIB X 16 23.309 6.850 -2.272 1.00 0.00 N HETATM 234 CA AIB X 16 22.192 7.567 -2.877 1.00 0.00 C HETATM 235 C AIB X 16 22.000 7.072 -4.305 1.00 0.00 C HETATM 236 O AIB X 16 20.908 7.161 -4.868 1.00 0.00 O HETATM 237 CB1 AIB X 16 20.907 7.308 -2.082 1.00 0.00 C HETATM 238 CB2 AIB X 16 22.482 9.069 -2.894 1.00 0.00 C HETATM 0 H AIB X 16 23.736 6.153 -2.882 1.00 0.00 H new HETATM 0 HB11 AIB X 16 20.079 7.848 -2.542 1.00 0.00 H new HETATM 0 HB12 AIB X 16 20.688 6.240 -2.082 1.00 0.00 H new HETATM 0 HB13 AIB X 16 21.038 7.652 -1.056 1.00 0.00 H new HETATM 0 HB21 AIB X 16 21.643 9.596 -3.347 1.00 0.00 H new HETATM 0 HB22 AIB X 16 22.625 9.424 -1.873 1.00 0.00 H new HETATM 0 HB23 AIB X 16 23.385 9.259 -3.474 1.00 0.00 H new ATOM 246 N ARG X 17 23.073 6.535 -4.870 1.00 0.00 N ATOM 247 CA ARG X 17 23.038 6.000 -6.224 1.00 0.00 C ATOM 248 C ARG X 17 23.196 4.486 -6.170 1.00 0.00 C ATOM 249 O ARG X 17 22.906 3.778 -7.133 1.00 0.00 O ATOM 250 CB ARG X 17 24.166 6.608 -7.054 1.00 0.00 C ATOM 251 CG ARG X 17 23.625 7.046 -8.419 1.00 0.00 C ATOM 252 CD ARG X 17 22.794 8.321 -8.257 1.00 0.00 C ATOM 253 NE ARG X 17 21.547 8.210 -9.005 1.00 0.00 N ATOM 254 CZ ARG X 17 21.542 8.185 -10.334 1.00 0.00 C ATOM 255 NH1 ARG X 17 22.667 8.252 -10.992 1.00 0.00 N ATOM 256 NH2 ARG X 17 20.413 8.092 -10.981 1.00 0.00 N ATOM 0 H ARG X 17 23.980 6.458 -4.410 1.00 0.00 H new ATOM 0 HA ARG X 17 22.084 6.251 -6.688 1.00 0.00 H new ATOM 0 HB2 ARG X 17 24.595 7.463 -6.531 1.00 0.00 H new ATOM 0 HB3 ARG X 17 24.966 5.880 -7.186 1.00 0.00 H new ATOM 0 HG2 ARG X 17 24.450 7.223 -9.109 1.00 0.00 H new ATOM 0 HG3 ARG X 17 23.013 6.254 -8.850 1.00 0.00 H new ATOM 0 HD2 ARG X 17 22.579 8.492 -7.202 1.00 0.00 H new ATOM 0 HD3 ARG X 17 23.363 9.181 -8.610 1.00 0.00 H new ATOM 0 HE ARG X 17 20.663 8.151 -8.499 1.00 0.00 H new ATOM 0 HH11 ARG X 17 23.550 8.324 -10.486 1.00 0.00 H new ATOM 0 HH12 ARG X 17 22.663 8.233 -12.012 1.00 0.00 H new ATOM 0 HH21 ARG X 17 19.534 8.038 -10.467 1.00 0.00 H new ATOM 0 HH22 ARG X 17 20.410 8.073 -12.001 1.00 0.00 H new ATOM 270 N ARG X 18 23.639 4.004 -5.012 1.00 0.00 N ATOM 271 CA ARG X 18 23.818 2.579 -4.793 1.00 0.00 C ATOM 272 C ARG X 18 22.935 2.177 -3.629 1.00 0.00 C ATOM 273 O ARG X 18 22.933 1.034 -3.177 1.00 0.00 O ATOM 274 CB ARG X 18 25.277 2.275 -4.464 1.00 0.00 C ATOM 275 CG ARG X 18 25.554 0.794 -4.716 1.00 0.00 C ATOM 276 CD ARG X 18 26.606 0.297 -3.727 1.00 0.00 C ATOM 277 NE ARG X 18 26.003 0.068 -2.419 1.00 0.00 N ATOM 278 CZ ARG X 18 26.557 -0.765 -1.543 1.00 0.00 C ATOM 279 NH1 ARG X 18 27.658 -1.396 -1.850 1.00 0.00 N ATOM 280 NH2 ARG X 18 26.000 -0.951 -0.378 1.00 0.00 N ATOM 0 H ARG X 18 23.881 4.586 -4.210 1.00 0.00 H new ATOM 0 HA ARG X 18 23.549 2.023 -5.691 1.00 0.00 H new ATOM 0 HB2 ARG X 18 25.936 2.889 -5.078 1.00 0.00 H new ATOM 0 HB3 ARG X 18 25.487 2.524 -3.424 1.00 0.00 H new ATOM 0 HG2 ARG X 18 24.635 0.218 -4.606 1.00 0.00 H new ATOM 0 HG3 ARG X 18 25.902 0.647 -5.738 1.00 0.00 H new ATOM 0 HD2 ARG X 18 27.054 -0.626 -4.095 1.00 0.00 H new ATOM 0 HD3 ARG X 18 27.409 1.029 -3.642 1.00 0.00 H new ATOM 0 HE ARG X 18 25.142 0.555 -2.172 1.00 0.00 H new ATOM 0 HH11 ARG X 18 28.092 -1.250 -2.761 1.00 0.00 H new ATOM 0 HH12 ARG X 18 28.084 -2.035 -1.179 1.00 0.00 H new ATOM 0 HH21 ARG X 18 25.140 -0.458 -0.139 1.00 0.00 H new ATOM 0 HH22 ARG X 18 26.425 -1.590 0.294 1.00 0.00 H new ATOM 294 N ALA X 19 22.193 3.166 -3.152 1.00 0.00 N ATOM 295 CA ALA X 19 21.295 2.984 -2.031 1.00 0.00 C ATOM 296 C ALA X 19 19.854 3.212 -2.469 1.00 0.00 C ATOM 297 O ALA X 19 18.935 2.557 -1.981 1.00 0.00 O ATOM 298 CB ALA X 19 21.669 3.983 -0.941 1.00 0.00 C ATOM 0 H ALA X 19 22.199 4.112 -3.533 1.00 0.00 H new ATOM 0 HA ALA X 19 21.383 1.966 -1.651 1.00 0.00 H new ATOM 0 HB1 ALA X 19 21.001 3.859 -0.089 1.00 0.00 H new ATOM 0 HB2 ALA X 19 22.697 3.808 -0.625 1.00 0.00 H new ATOM 0 HB3 ALA X 19 21.576 4.997 -1.330 1.00 0.00 H new ATOM 304 N GLN X 20 19.666 4.146 -3.400 1.00 0.00 N ATOM 305 CA GLN X 20 18.328 4.447 -3.900 1.00 0.00 C ATOM 306 C GLN X 20 17.857 3.346 -4.842 1.00 0.00 C ATOM 307 O GLN X 20 16.897 2.634 -4.550 1.00 0.00 O ATOM 308 CB GLN X 20 18.333 5.787 -4.637 1.00 0.00 C ATOM 309 CG GLN X 20 16.893 6.208 -4.936 1.00 0.00 C ATOM 310 CD GLN X 20 16.763 6.609 -6.402 1.00 0.00 C ATOM 311 OE1 GLN X 20 15.831 6.179 -7.085 1.00 0.00 O ATOM 312 NE2 GLN X 20 17.644 7.412 -6.931 1.00 0.00 N ATOM 0 H GLN X 20 20.413 4.700 -3.818 1.00 0.00 H new ATOM 0 HA GLN X 20 17.645 4.506 -3.053 1.00 0.00 H new ATOM 0 HB2 GLN X 20 18.827 6.546 -4.031 1.00 0.00 H new ATOM 0 HB3 GLN X 20 18.899 5.702 -5.565 1.00 0.00 H new ATOM 0 HG2 GLN X 20 16.211 5.387 -4.713 1.00 0.00 H new ATOM 0 HG3 GLN X 20 16.608 7.042 -4.295 1.00 0.00 H new ATOM 0 HE21 GLN X 20 18.415 7.767 -6.365 1.00 0.00 H new ATOM 0 HE22 GLN X 20 17.562 7.685 -7.910 1.00 0.00 H new ATOM 321 N ASP X 21 18.544 3.208 -5.970 1.00 0.00 N ATOM 322 CA ASP X 21 18.192 2.185 -6.946 1.00 0.00 C ATOM 323 C ASP X 21 18.144 0.813 -6.278 1.00 0.00 C ATOM 324 O ASP X 21 17.726 -0.172 -6.889 1.00 0.00 O ATOM 325 CB ASP X 21 19.222 2.168 -8.076 1.00 0.00 C ATOM 326 CG ASP X 21 20.039 0.883 -8.018 1.00 0.00 C ATOM 327 OD1 ASP X 21 20.945 0.816 -7.204 1.00 0.00 O ATOM 328 OD2 ASP X 21 19.746 -0.018 -8.788 1.00 0.00 O ATOM 0 H ASP X 21 19.342 3.787 -6.230 1.00 0.00 H new ATOM 0 HA ASP X 21 17.209 2.416 -7.356 1.00 0.00 H new ATOM 0 HB2 ASP X 21 18.718 2.245 -9.039 1.00 0.00 H new ATOM 0 HB3 ASP X 21 19.881 3.032 -7.991 1.00 0.00 H new ATOM 333 N PHE X 22 18.584 0.760 -5.026 1.00 0.00 N ATOM 334 CA PHE X 22 18.603 -0.487 -4.277 1.00 0.00 C ATOM 335 C PHE X 22 17.482 -0.529 -3.241 1.00 0.00 C ATOM 336 O PHE X 22 16.530 -1.297 -3.374 1.00 0.00 O ATOM 337 CB PHE X 22 19.946 -0.623 -3.569 1.00 0.00 C ATOM 338 CG PHE X 22 20.159 -2.065 -3.212 1.00 0.00 C ATOM 339 CD1 PHE X 22 20.337 -3.007 -4.227 1.00 0.00 C ATOM 340 CD2 PHE X 22 20.164 -2.465 -1.873 1.00 0.00 C ATOM 341 CE1 PHE X 22 20.522 -4.349 -3.906 1.00 0.00 C ATOM 342 CE2 PHE X 22 20.347 -3.811 -1.549 1.00 0.00 C ATOM 343 CZ PHE X 22 20.527 -4.756 -2.567 1.00 0.00 C ATOM 0 H PHE X 22 18.932 1.568 -4.510 1.00 0.00 H new ATOM 0 HA PHE X 22 18.454 -1.310 -4.975 1.00 0.00 H new ATOM 0 HB2 PHE X 22 20.751 -0.271 -4.215 1.00 0.00 H new ATOM 0 HB3 PHE X 22 19.964 -0.005 -2.671 1.00 0.00 H new ATOM 0 HD1 PHE X 22 20.331 -2.695 -5.261 1.00 0.00 H new ATOM 0 HD2 PHE X 22 20.027 -1.734 -1.090 1.00 0.00 H new ATOM 0 HE1 PHE X 22 20.662 -5.077 -4.691 1.00 0.00 H new ATOM 0 HE2 PHE X 22 20.350 -4.123 -0.515 1.00 0.00 H new ATOM 0 HZ PHE X 22 20.669 -5.797 -2.319 1.00 0.00 H new ATOM 353 N VAL X 23 17.613 0.289 -2.204 1.00 0.00 N ATOM 354 CA VAL X 23 16.619 0.329 -1.134 1.00 0.00 C ATOM 355 C VAL X 23 15.221 0.614 -1.676 1.00 0.00 C ATOM 356 O VAL X 23 14.259 0.677 -0.911 1.00 0.00 O ATOM 357 CB VAL X 23 16.995 1.402 -0.112 1.00 0.00 C ATOM 358 CG1 VAL X 23 15.937 1.448 0.993 1.00 0.00 C ATOM 359 CG2 VAL X 23 18.357 1.064 0.502 1.00 0.00 C ATOM 0 H VAL X 23 18.395 0.933 -2.080 1.00 0.00 H new ATOM 0 HA VAL X 23 16.607 -0.651 -0.657 1.00 0.00 H new ATOM 0 HB VAL X 23 17.047 2.372 -0.606 1.00 0.00 H new ATOM 0 HG11 VAL X 23 16.205 2.213 1.722 1.00 0.00 H new ATOM 0 HG12 VAL X 23 14.966 1.686 0.558 1.00 0.00 H new ATOM 0 HG13 VAL X 23 15.885 0.478 1.488 1.00 0.00 H new ATOM 0 HG21 VAL X 23 18.627 1.828 1.231 1.00 0.00 H new ATOM 0 HG22 VAL X 23 18.303 0.094 0.996 1.00 0.00 H new ATOM 0 HG23 VAL X 23 19.112 1.029 -0.284 1.00 0.00 H new ATOM 369 N GLN X 24 15.103 0.788 -2.989 1.00 0.00 N ATOM 370 CA GLN X 24 13.801 1.063 -3.582 1.00 0.00 C ATOM 371 C GLN X 24 13.052 -0.235 -3.857 1.00 0.00 C ATOM 372 O GLN X 24 11.836 -0.228 -4.043 1.00 0.00 O ATOM 373 CB GLN X 24 13.957 1.869 -4.876 1.00 0.00 C ATOM 374 CG GLN X 24 14.658 1.020 -5.936 1.00 0.00 C ATOM 375 CD GLN X 24 13.647 0.125 -6.641 1.00 0.00 C ATOM 376 OE1 GLN X 24 12.895 0.588 -7.500 1.00 0.00 O ATOM 377 NE2 GLN X 24 13.580 -1.137 -6.324 1.00 0.00 N ATOM 0 H GLN X 24 15.878 0.744 -3.651 1.00 0.00 H new ATOM 0 HA GLN X 24 13.222 1.654 -2.872 1.00 0.00 H new ATOM 0 HB2 GLN X 24 12.979 2.184 -5.239 1.00 0.00 H new ATOM 0 HB3 GLN X 24 14.533 2.774 -4.684 1.00 0.00 H new ATOM 0 HG2 GLN X 24 15.152 1.666 -6.662 1.00 0.00 H new ATOM 0 HG3 GLN X 24 15.433 0.411 -5.471 1.00 0.00 H new ATOM 0 HE21 GLN X 24 14.204 -1.518 -5.612 1.00 0.00 H new ATOM 0 HE22 GLN X 24 12.904 -1.744 -6.787 1.00 0.00 H new ATOM 386 N TRP X 25 13.777 -1.352 -3.850 1.00 0.00 N ATOM 387 CA TRP X 25 13.152 -2.648 -4.068 1.00 0.00 C ATOM 388 C TRP X 25 13.126 -3.405 -2.759 1.00 0.00 C ATOM 389 O TRP X 25 12.171 -4.116 -2.450 1.00 0.00 O ATOM 390 CB TRP X 25 13.936 -3.474 -5.068 1.00 0.00 C ATOM 391 CG TRP X 25 14.090 -4.826 -4.480 1.00 0.00 C ATOM 392 CD1 TRP X 25 13.234 -5.848 -4.648 1.00 0.00 C ATOM 393 CD2 TRP X 25 15.130 -5.294 -3.595 1.00 0.00 C ATOM 394 NE1 TRP X 25 13.706 -6.944 -3.936 1.00 0.00 N ATOM 395 CE2 TRP X 25 14.882 -6.643 -3.268 1.00 0.00 C ATOM 396 CE3 TRP X 25 16.260 -4.677 -3.066 1.00 0.00 C ATOM 397 CZ2 TRP X 25 15.747 -7.353 -2.429 1.00 0.00 C ATOM 398 CZ3 TRP X 25 17.126 -5.375 -2.231 1.00 0.00 C ATOM 399 CH2 TRP X 25 16.877 -6.715 -1.909 1.00 0.00 C ATOM 0 H TRP X 25 14.785 -1.383 -3.697 1.00 0.00 H new ATOM 0 HA TRP X 25 12.146 -2.480 -4.453 1.00 0.00 H new ATOM 0 HB2 TRP X 25 13.412 -3.525 -6.022 1.00 0.00 H new ATOM 0 HB3 TRP X 25 14.909 -3.024 -5.262 1.00 0.00 H new ATOM 0 HD1 TRP X 25 12.330 -5.822 -5.238 1.00 0.00 H new ATOM 0 HE1 TRP X 25 13.246 -7.854 -3.909 1.00 0.00 H new ATOM 0 HE3 TRP X 25 16.467 -3.645 -3.307 1.00 0.00 H new ATOM 0 HZ2 TRP X 25 15.544 -8.385 -2.185 1.00 0.00 H new ATOM 0 HZ3 TRP X 25 17.997 -4.880 -1.828 1.00 0.00 H new ATOM 0 HH2 TRP X 25 17.554 -7.253 -1.262 1.00 0.00 H new ATOM 410 N LEU X 26 14.200 -3.250 -1.995 1.00 0.00 N ATOM 411 CA LEU X 26 14.306 -3.928 -0.722 1.00 0.00 C ATOM 412 C LEU X 26 13.055 -3.667 0.111 1.00 0.00 C ATOM 413 O LEU X 26 12.605 -4.531 0.864 1.00 0.00 O ATOM 414 CB LEU X 26 15.545 -3.444 0.040 1.00 0.00 C ATOM 415 CG LEU X 26 15.771 -4.307 1.299 1.00 0.00 C ATOM 416 CD1 LEU X 26 16.463 -5.629 0.938 1.00 0.00 C ATOM 417 CD2 LEU X 26 16.655 -3.532 2.278 1.00 0.00 C ATOM 0 H LEU X 26 15.000 -2.665 -2.237 1.00 0.00 H new ATOM 0 HA LEU X 26 14.401 -4.998 -0.904 1.00 0.00 H new ATOM 0 HB2 LEU X 26 16.421 -3.496 -0.607 1.00 0.00 H new ATOM 0 HB3 LEU X 26 15.420 -2.399 0.325 1.00 0.00 H new ATOM 0 HG LEU X 26 14.804 -4.531 1.750 1.00 0.00 H new ATOM 0 HD11 LEU X 26 16.612 -6.220 1.841 1.00 0.00 H new ATOM 0 HD12 LEU X 26 15.840 -6.186 0.238 1.00 0.00 H new ATOM 0 HD13 LEU X 26 17.429 -5.420 0.478 1.00 0.00 H new ATOM 0 HD21 LEU X 26 16.821 -4.133 3.172 1.00 0.00 H new ATOM 0 HD22 LEU X 26 17.612 -3.310 1.807 1.00 0.00 H new ATOM 0 HD23 LEU X 26 16.162 -2.600 2.554 1.00 0.00 H new ATOM 429 N MET X 27 12.504 -2.462 -0.021 1.00 0.00 N ATOM 430 CA MET X 27 11.311 -2.090 0.732 1.00 0.00 C ATOM 431 C MET X 27 10.053 -2.273 -0.112 1.00 0.00 C ATOM 432 O MET X 27 8.966 -1.853 0.283 1.00 0.00 O ATOM 433 CB MET X 27 11.418 -0.631 1.184 1.00 0.00 C ATOM 434 CG MET X 27 11.294 0.290 -0.030 1.00 0.00 C ATOM 435 SD MET X 27 9.607 0.940 -0.123 1.00 0.00 S ATOM 436 CE MET X 27 9.794 1.834 -1.685 1.00 0.00 C ATOM 0 H MET X 27 12.862 -1.733 -0.638 1.00 0.00 H new ATOM 0 HA MET X 27 11.240 -2.741 1.604 1.00 0.00 H new ATOM 0 HB2 MET X 27 10.634 -0.405 1.907 1.00 0.00 H new ATOM 0 HB3 MET X 27 12.371 -0.463 1.685 1.00 0.00 H new ATOM 0 HG2 MET X 27 12.008 1.110 0.048 1.00 0.00 H new ATOM 0 HG3 MET X 27 11.535 -0.257 -0.941 1.00 0.00 H new ATOM 0 HE1 MET X 27 8.853 2.321 -1.940 1.00 0.00 H new ATOM 0 HE2 MET X 27 10.576 2.586 -1.582 1.00 0.00 H new ATOM 0 HE3 MET X 27 10.066 1.134 -2.475 1.00 0.00 H new ATOM 446 N ASN X 28 10.206 -2.902 -1.271 1.00 0.00 N ATOM 447 CA ASN X 28 9.070 -3.132 -2.157 1.00 0.00 C ATOM 448 C ASN X 28 8.456 -4.503 -1.893 1.00 0.00 C ATOM 449 O ASN X 28 7.337 -4.786 -2.322 1.00 0.00 O ATOM 450 CB ASN X 28 9.517 -3.044 -3.618 1.00 0.00 C ATOM 451 CG ASN X 28 8.328 -3.284 -4.541 1.00 0.00 C ATOM 452 OD1 ASN X 28 8.127 -4.400 -5.020 1.00 0.00 O ATOM 453 ND2 ASN X 28 7.522 -2.297 -4.824 1.00 0.00 N ATOM 0 H ASN X 28 11.096 -3.259 -1.618 1.00 0.00 H new ATOM 0 HA ASN X 28 8.321 -2.365 -1.962 1.00 0.00 H new ATOM 0 HB2 ASN X 28 9.950 -2.064 -3.816 1.00 0.00 H new ATOM 0 HB3 ASN X 28 10.295 -3.782 -3.814 1.00 0.00 H new ATOM 0 HD21 ASN X 28 6.725 -2.450 -5.442 1.00 0.00 H new ATOM 0 HD22 ASN X 28 7.689 -1.372 -4.427 1.00 0.00 H new ATOM 460 N THR X 29 9.196 -5.352 -1.187 1.00 0.00 N ATOM 461 CA THR X 29 8.713 -6.692 -0.871 1.00 0.00 C ATOM 462 C THR X 29 7.768 -6.652 0.326 1.00 0.00 C ATOM 463 O THR X 29 8.212 -6.633 1.472 1.00 0.00 O ATOM 464 CB THR X 29 9.895 -7.612 -0.561 1.00 0.00 C ATOM 465 OG1 THR X 29 10.694 -7.028 0.460 1.00 0.00 O ATOM 466 CG2 THR X 29 10.739 -7.806 -1.823 1.00 0.00 C ATOM 0 H THR X 29 10.125 -5.139 -0.825 1.00 0.00 H new ATOM 0 HA THR X 29 8.170 -7.077 -1.735 1.00 0.00 H new ATOM 0 HB THR X 29 9.523 -8.579 -0.223 1.00 0.00 H new ATOM 0 HG1 THR X 29 10.115 -6.683 1.171 1.00 0.00 H new ATOM 0 HG21 THR X 29 11.581 -8.462 -1.600 1.00 0.00 H new ATOM 0 HG22 THR X 29 10.126 -8.255 -2.605 1.00 0.00 H new ATOM 0 HG23 THR X 29 11.112 -6.840 -2.164 1.00 0.00 H new HETATM 474 N NH2 X 30 6.479 -6.641 0.124 1.00 0.00 N TER 477 NH2 X 30 HETATM 478 N GGL X 101 33.417 7.995 -11.161 1.00 0.00 N HETATM 479 CA GGL X 101 32.092 7.390 -11.075 1.00 0.00 C HETATM 480 C GGL X 101 32.030 6.118 -11.916 1.00 0.00 C HETATM 481 O GGL X 101 31.192 5.281 -11.626 1.00 0.00 O HETATM 482 CB GGL X 101 31.033 8.379 -11.566 1.00 0.00 C HETATM 483 CG GGL X 101 29.670 7.688 -11.610 1.00 0.00 C HETATM 484 CD GGL X 101 28.565 8.694 -11.306 1.00 0.00 C HETATM 485 OE1 GGL X 101 27.751 9.018 -12.172 1.00 0.00 O HETATM 486 OXT GGL X 101 32.821 6.001 -12.837 1.00 0.00 O HETATM 0 HG3 GGL X 101 29.509 7.245 -12.593 1.00 0.00 H new HETATM 0 HG2 GGL X 101 29.642 6.874 -10.885 1.00 0.00 H new HETATM 0 HB3 GGL X 101 30.993 9.244 -10.903 1.00 0.00 H new HETATM 0 HB2 GGL X 101 31.297 8.749 -12.557 1.00 0.00 H new HETATM 0 HA GGL X 101 31.896 7.135 -10.033 1.00 0.00 H new HETATM 0 H GGL X 101 34.142 7.557 -11.730 1.00 0.00 H new HETATM 493 N GGL X 102 35.504 10.117 -9.079 1.00 0.00 N HETATM 494 CA GGL X 102 35.498 11.459 -9.649 1.00 0.00 C HETATM 495 C GGL X 102 34.804 12.438 -8.705 1.00 0.00 C HETATM 496 O GGL X 102 34.001 11.988 -7.902 1.00 0.00 O HETATM 497 CB GGL X 102 34.777 11.459 -10.999 1.00 0.00 C HETATM 498 CG GGL X 102 34.680 10.031 -11.541 1.00 0.00 C HETATM 499 CD GGL X 102 33.627 9.246 -10.764 1.00 0.00 C HETATM 500 OE1 GGL X 102 33.051 9.749 -9.799 1.00 0.00 O HETATM 501 OXT GGL X 102 35.103 13.618 -8.782 1.00 0.00 O HETATM 0 HG3 GGL X 102 34.421 10.052 -12.600 1.00 0.00 H new HETATM 0 HG2 GGL X 102 35.648 9.536 -11.459 1.00 0.00 H new HETATM 0 HB3 GGL X 102 33.779 11.883 -10.888 1.00 0.00 H new HETATM 0 HB2 GGL X 102 35.314 12.090 -11.707 1.00 0.00 H new HETATM 0 HA GGL X 102 36.532 11.772 -9.792 1.00 0.00 H new HETATM 0 H2 GGL X 102 35.933 9.347 -9.592 1.00 0.00 H new HETATM 508 C1 PLM X 103 35.660 9.927 -7.774 1.00 0.00 C HETATM 509 O2 PLM X 103 36.700 10.204 -7.175 1.00 0.00 O HETATM 510 C2 PLM X 103 34.488 9.282 -7.042 1.00 0.00 C HETATM 511 C3 PLM X 103 34.583 7.759 -7.143 1.00 0.00 C HETATM 512 C4 PLM X 103 33.378 7.124 -6.445 1.00 0.00 C HETATM 513 C5 PLM X 103 33.796 5.794 -5.815 1.00 0.00 C HETATM 514 C6 PLM X 103 34.407 4.892 -6.889 1.00 0.00 C HETATM 515 C7 PLM X 103 34.198 3.426 -6.502 1.00 0.00 C HETATM 516 C8 PLM X 103 32.828 2.957 -7.000 1.00 0.00 C HETATM 517 C9 PLM X 103 32.964 2.395 -8.419 1.00 0.00 C HETATM 518 CA PLM X 103 31.592 1.924 -8.924 1.00 0.00 C HETATM 519 CB PLM X 103 30.683 3.125 -9.217 1.00 0.00 C HETATM 520 CC PLM X 103 29.524 3.140 -8.219 1.00 0.00 C HETATM 521 CD PLM X 103 28.713 4.426 -8.398 1.00 0.00 C HETATM 522 CE PLM X 103 27.503 4.410 -7.456 1.00 0.00 C HETATM 523 CF PLM X 103 26.307 3.737 -8.147 1.00 0.00 C HETATM 524 CG PLM X 103 25.804 4.603 -9.311 1.00 0.00 C HETATM 0 HG3 PLM X 103 25.493 5.577 -8.932 1.00 0.00 H new HETATM 0 HG2 PLM X 103 26.605 4.736 -10.038 1.00 0.00 H new HETATM 0 HG1 PLM X 103 24.957 4.112 -9.790 1.00 0.00 H new HETATM 0 HF2 PLM X 103 26.598 2.754 -8.516 1.00 0.00 H new HETATM 0 HF1 PLM X 103 25.503 3.582 -7.427 1.00 0.00 H new HETATM 0 HE2 PLM X 103 27.752 3.875 -6.540 1.00 0.00 H new HETATM 0 HE1 PLM X 103 27.242 5.429 -7.169 1.00 0.00 H new HETATM 0 HD2 PLM X 103 29.338 5.294 -8.188 1.00 0.00 H new HETATM 0 HD1 PLM X 103 28.380 4.516 -9.432 1.00 0.00 H new HETATM 0 HC2 PLM X 103 28.886 2.270 -8.374 1.00 0.00 H new HETATM 0 HC1 PLM X 103 29.906 3.077 -7.200 1.00 0.00 H new HETATM 0 HB2 PLM X 103 31.252 4.052 -9.145 1.00 0.00 H new HETATM 0 HB1 PLM X 103 30.300 3.065 -10.236 1.00 0.00 H new HETATM 0 HA2 PLM X 103 31.716 1.326 -9.827 1.00 0.00 H new HETATM 0 HA1 PLM X 103 31.125 1.281 -8.178 1.00 0.00 H new HETATM 0 H92 PLM X 103 33.365 3.158 -9.086 1.00 0.00 H new HETATM 0 H91 PLM X 103 33.669 1.564 -8.425 1.00 0.00 H new HETATM 0 H82 PLM X 103 32.428 2.194 -6.332 1.00 0.00 H new HETATM 0 H81 PLM X 103 32.123 3.788 -6.993 1.00 0.00 H new HETATM 0 H72 PLM X 103 34.985 2.809 -6.935 1.00 0.00 H new HETATM 0 H71 PLM X 103 34.262 3.312 -5.420 1.00 0.00 H new HETATM 0 H62 PLM X 103 33.944 5.094 -7.855 1.00 0.00 H new HETATM 0 H61 PLM X 103 35.471 5.103 -6.995 1.00 0.00 H new HETATM 0 H52 PLM X 103 34.518 5.968 -5.017 1.00 0.00 H new HETATM 0 H51 PLM X 103 32.933 5.306 -5.363 1.00 0.00 H new HETATM 0 H42 PLM X 103 32.992 7.796 -5.679 1.00 0.00 H new HETATM 0 H41 PLM X 103 32.573 6.962 -7.162 1.00 0.00 H new HETATM 0 H32 PLM X 103 34.612 7.455 -8.189 1.00 0.00 H new HETATM 0 H31 PLM X 103 35.508 7.411 -6.683 1.00 0.00 H new HETATM 0 H22 PLM X 103 34.490 9.586 -5.995 1.00 0.00 H new HETATM 0 H21 PLM X 103 33.547 9.625 -7.472 1.00 0.00 H new