USER MOD reduce.3.24.130724 H: found=0, std=0, add=274, rem=0, adj=7 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 H : 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 H2 : X 102 GGL N : X 103 PLM C1 :(H bumps) 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 X(o=0,f=0) USER MOD Single : X 1 HIS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : X 3 GLN : amide:sc= 0 X(o=0,f=-0.0024) USER MOD Single : X 5 THR OG1 : rot 61:sc= -0.38 USER MOD Single : X 7 THR OG1 : rot 180:sc=-0.00598 USER MOD Single : X 8 SER OG : rot 180:sc= 0 USER MOD Single : X 10 TYR OH : rot 180:sc= 0 USER MOD Single : X 11 SER OG : rot -25:sc= 0.238 USER MOD Single : X 12 LYS NZ :NH3+ -166:sc=-0.00217 (180deg=-0.158) USER MOD Single : X 13 LYS NZ :NH3+ 180:sc= -1.13 (180deg=-1.13) USER MOD Single : X 20 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : X 24 GLN : amide:sc= -15.1! C(o=-15!,f=-7.3!) USER MOD Single : X 27 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : X 28 ASN : amide:sc= -0.0487 K(o=-0.049,f=-2.2!) USER MOD Single : X 29 THR OG1 : rot 59:sc= 0.509 USER MOD ----------------------------------------------------------------- ATOM 1 N HIS X 1 39.801 1.640 -7.876 1.00 0.00 N ATOM 2 CA HIS X 1 39.797 3.059 -7.426 1.00 0.00 C ATOM 3 C HIS X 1 38.463 3.374 -6.760 1.00 0.00 C ATOM 4 O HIS X 1 37.399 3.177 -7.350 1.00 0.00 O ATOM 5 CB HIS X 1 40.008 3.976 -8.634 1.00 0.00 C ATOM 6 CG HIS X 1 41.476 4.054 -8.951 1.00 0.00 C ATOM 7 ND1 HIS X 1 42.061 3.282 -9.943 1.00 0.00 N ATOM 8 CD2 HIS X 1 42.492 4.807 -8.416 1.00 0.00 C ATOM 9 CE1 HIS X 1 43.372 3.585 -9.973 1.00 0.00 C ATOM 10 NE2 HIS X 1 43.687 4.509 -9.062 1.00 0.00 N ATOM 0 H1 HIS X 1 40.711 1.423 -8.331 1.00 0.00 H new ATOM 0 H2 HIS X 1 39.666 1.015 -7.056 1.00 0.00 H new ATOM 0 H3 HIS X 1 39.029 1.489 -8.556 1.00 0.00 H new ATOM 0 HA HIS X 1 40.602 3.221 -6.709 1.00 0.00 H new ATOM 0 HB2 HIS X 1 39.459 3.594 -9.495 1.00 0.00 H new ATOM 0 HB3 HIS X 1 39.617 4.971 -8.422 1.00 0.00 H new ATOM 0 HD2 HIS X 1 42.380 5.522 -7.615 1.00 0.00 H new ATOM 0 HE1 HIS X 1 44.082 3.136 -10.651 1.00 0.00 H new ATOM 0 HE2 HIS X 1 44.607 4.910 -8.879 1.00 0.00 H new HETATM 20 N AIB X 2 38.524 3.865 -5.526 1.00 0.00 N HETATM 21 CA AIB X 2 37.313 4.203 -4.788 1.00 0.00 C HETATM 22 C AIB X 2 37.656 4.558 -3.343 1.00 0.00 C HETATM 23 O AIB X 2 37.599 5.721 -2.946 1.00 0.00 O HETATM 24 CB1 AIB X 2 36.357 3.009 -4.798 1.00 0.00 C HETATM 25 CB2 AIB X 2 36.618 5.392 -5.456 1.00 0.00 C HETATM 0 H AIB X 2 39.393 4.037 -5.019 1.00 0.00 H new HETATM 0 HB11 AIB X 2 35.452 3.263 -4.246 1.00 0.00 H new HETATM 0 HB12 AIB X 2 36.097 2.760 -5.827 1.00 0.00 H new HETATM 0 HB13 AIB X 2 36.840 2.152 -4.328 1.00 0.00 H new HETATM 0 HB21 AIB X 2 35.713 5.643 -4.902 1.00 0.00 H new HETATM 0 HB22 AIB X 2 37.290 6.250 -5.461 1.00 0.00 H new HETATM 0 HB23 AIB X 2 36.355 5.131 -6.481 1.00 0.00 H new ATOM 33 N GLN X 3 38.015 3.550 -2.559 1.00 0.00 N ATOM 34 CA GLN X 3 38.365 3.771 -1.161 1.00 0.00 C ATOM 35 C GLN X 3 39.395 4.890 -1.033 1.00 0.00 C ATOM 36 O GLN X 3 39.697 5.339 0.074 1.00 0.00 O ATOM 37 CB GLN X 3 38.927 2.485 -0.554 1.00 0.00 C ATOM 38 CG GLN X 3 40.069 1.963 -1.429 1.00 0.00 C ATOM 39 CD GLN X 3 41.340 1.821 -0.599 1.00 0.00 C ATOM 40 OE1 GLN X 3 41.350 1.106 0.404 1.00 0.00 O ATOM 41 NE2 GLN X 3 42.417 2.464 -0.956 1.00 0.00 N ATOM 0 H GLN X 3 38.072 2.578 -2.864 1.00 0.00 H new ATOM 0 HA GLN X 3 37.463 4.063 -0.623 1.00 0.00 H new ATOM 0 HB2 GLN X 3 39.287 2.675 0.457 1.00 0.00 H new ATOM 0 HB3 GLN X 3 38.141 1.733 -0.477 1.00 0.00 H new ATOM 0 HG2 GLN X 3 39.797 0.999 -1.860 1.00 0.00 H new ATOM 0 HG3 GLN X 3 40.242 2.646 -2.260 1.00 0.00 H new ATOM 0 HE21 GLN X 3 42.406 3.055 -1.787 1.00 0.00 H new ATOM 0 HE22 GLN X 3 43.270 2.375 -0.404 1.00 0.00 H new ATOM 50 N GLY X 4 39.932 5.333 -2.167 1.00 0.00 N ATOM 51 CA GLY X 4 40.933 6.398 -2.172 1.00 0.00 C ATOM 52 C GLY X 4 40.457 7.604 -2.977 1.00 0.00 C ATOM 53 O GLY X 4 41.116 8.643 -2.996 1.00 0.00 O ATOM 0 H GLY X 4 39.693 4.973 -3.091 1.00 0.00 H new ATOM 0 HA2 GLY X 4 41.147 6.703 -1.148 1.00 0.00 H new ATOM 0 HA3 GLY X 4 41.865 6.022 -2.594 1.00 0.00 H new ATOM 57 N THR X 5 39.314 7.459 -3.644 1.00 0.00 N ATOM 58 CA THR X 5 38.770 8.548 -4.451 1.00 0.00 C ATOM 59 C THR X 5 37.275 8.734 -4.195 1.00 0.00 C ATOM 60 O THR X 5 36.599 9.456 -4.928 1.00 0.00 O ATOM 61 CB THR X 5 39.007 8.266 -5.936 1.00 0.00 C ATOM 62 OG1 THR X 5 37.761 8.049 -6.583 1.00 0.00 O ATOM 63 CG2 THR X 5 39.888 7.025 -6.088 1.00 0.00 C ATOM 0 H THR X 5 38.752 6.608 -3.642 1.00 0.00 H new ATOM 0 HA THR X 5 39.283 9.467 -4.166 1.00 0.00 H new ATOM 0 HB THR X 5 39.507 9.121 -6.392 1.00 0.00 H new ATOM 0 HG1 THR X 5 37.207 8.854 -6.505 1.00 0.00 H new ATOM 0 HG21 THR X 5 40.056 6.825 -7.146 1.00 0.00 H new ATOM 0 HG22 THR X 5 40.845 7.195 -5.595 1.00 0.00 H new ATOM 0 HG23 THR X 5 39.392 6.168 -5.632 1.00 0.00 H new ATOM 71 N PHE X 6 36.763 8.086 -3.153 1.00 0.00 N ATOM 72 CA PHE X 6 35.345 8.202 -2.819 1.00 0.00 C ATOM 73 C PHE X 6 35.138 9.218 -1.699 1.00 0.00 C ATOM 74 O PHE X 6 34.102 9.879 -1.632 1.00 0.00 O ATOM 75 CB PHE X 6 34.777 6.842 -2.395 1.00 0.00 C ATOM 76 CG PHE X 6 34.956 6.643 -0.907 1.00 0.00 C ATOM 77 CD1 PHE X 6 36.236 6.695 -0.340 1.00 0.00 C ATOM 78 CD2 PHE X 6 33.842 6.397 -0.093 1.00 0.00 C ATOM 79 CE1 PHE X 6 36.399 6.501 1.037 1.00 0.00 C ATOM 80 CE2 PHE X 6 34.007 6.206 1.283 1.00 0.00 C ATOM 81 CZ PHE X 6 35.286 6.258 1.849 1.00 0.00 C ATOM 0 H PHE X 6 37.300 7.482 -2.531 1.00 0.00 H new ATOM 0 HA PHE X 6 34.816 8.544 -3.709 1.00 0.00 H new ATOM 0 HB2 PHE X 6 33.719 6.785 -2.652 1.00 0.00 H new ATOM 0 HB3 PHE X 6 35.281 6.043 -2.939 1.00 0.00 H new ATOM 0 HD1 PHE X 6 37.096 6.885 -0.965 1.00 0.00 H new ATOM 0 HD2 PHE X 6 32.855 6.355 -0.529 1.00 0.00 H new ATOM 0 HE1 PHE X 6 37.386 6.539 1.473 1.00 0.00 H new ATOM 0 HE2 PHE X 6 33.147 6.018 1.909 1.00 0.00 H new ATOM 0 HZ PHE X 6 35.414 6.111 2.911 1.00 0.00 H new ATOM 91 N THR X 7 36.131 9.340 -0.824 1.00 0.00 N ATOM 92 CA THR X 7 36.047 10.279 0.289 1.00 0.00 C ATOM 93 C THR X 7 35.426 11.599 -0.160 1.00 0.00 C ATOM 94 O THR X 7 34.301 11.928 0.217 1.00 0.00 O ATOM 95 CB THR X 7 37.442 10.540 0.858 1.00 0.00 C ATOM 96 OG1 THR X 7 38.249 11.157 -0.135 1.00 0.00 O ATOM 97 CG2 THR X 7 38.078 9.217 1.286 1.00 0.00 C ATOM 0 H THR X 7 36.998 8.804 -0.863 1.00 0.00 H new ATOM 0 HA THR X 7 35.414 9.839 1.059 1.00 0.00 H new ATOM 0 HB THR X 7 37.364 11.198 1.723 1.00 0.00 H new ATOM 0 HG1 THR X 7 39.143 11.326 0.229 1.00 0.00 H new ATOM 0 HG21 THR X 7 39.072 9.405 1.691 1.00 0.00 H new ATOM 0 HG22 THR X 7 37.459 8.746 2.049 1.00 0.00 H new ATOM 0 HG23 THR X 7 38.157 8.556 0.423 1.00 0.00 H new ATOM 105 N SER X 8 36.170 12.358 -0.960 1.00 0.00 N ATOM 106 CA SER X 8 35.687 13.646 -1.446 1.00 0.00 C ATOM 107 C SER X 8 34.616 13.460 -2.516 1.00 0.00 C ATOM 108 O SER X 8 34.442 14.314 -3.386 1.00 0.00 O ATOM 109 CB SER X 8 36.850 14.452 -2.024 1.00 0.00 C ATOM 110 OG SER X 8 36.773 15.791 -1.551 1.00 0.00 O ATOM 0 H SER X 8 37.104 12.105 -1.284 1.00 0.00 H new ATOM 0 HA SER X 8 35.248 14.184 -0.605 1.00 0.00 H new ATOM 0 HB2 SER X 8 37.799 14.004 -1.731 1.00 0.00 H new ATOM 0 HB3 SER X 8 36.813 14.436 -3.113 1.00 0.00 H new ATOM 0 HG SER X 8 37.518 16.311 -1.918 1.00 0.00 H new ATOM 116 N ASP X 9 33.899 12.343 -2.448 1.00 0.00 N ATOM 117 CA ASP X 9 32.846 12.062 -3.416 1.00 0.00 C ATOM 118 C ASP X 9 31.848 11.060 -2.849 1.00 0.00 C ATOM 119 O ASP X 9 31.077 10.449 -3.590 1.00 0.00 O ATOM 120 CB ASP X 9 33.453 11.505 -4.706 1.00 0.00 C ATOM 121 CG ASP X 9 34.492 12.477 -5.255 1.00 0.00 C ATOM 122 OD1 ASP X 9 34.094 13.448 -5.878 1.00 0.00 O ATOM 123 OD2 ASP X 9 35.670 12.235 -5.047 1.00 0.00 O ATOM 0 H ASP X 9 34.027 11.622 -1.738 1.00 0.00 H new ATOM 0 HA ASP X 9 32.324 12.994 -3.634 1.00 0.00 H new ATOM 0 HB2 ASP X 9 33.915 10.537 -4.512 1.00 0.00 H new ATOM 0 HB3 ASP X 9 32.669 11.341 -5.446 1.00 0.00 H new ATOM 128 N TYR X 10 31.866 10.896 -1.529 1.00 0.00 N ATOM 129 CA TYR X 10 30.958 9.964 -0.871 1.00 0.00 C ATOM 130 C TYR X 10 29.828 10.716 -0.176 1.00 0.00 C ATOM 131 O TYR X 10 29.781 11.946 -0.202 1.00 0.00 O ATOM 132 CB TYR X 10 31.723 9.127 0.159 1.00 0.00 C ATOM 133 CG TYR X 10 30.818 8.045 0.704 1.00 0.00 C ATOM 134 CD1 TYR X 10 30.360 7.030 -0.142 1.00 0.00 C ATOM 135 CD2 TYR X 10 30.435 8.061 2.051 1.00 0.00 C ATOM 136 CE1 TYR X 10 29.519 6.028 0.357 1.00 0.00 C ATOM 137 CE2 TYR X 10 29.595 7.059 2.550 1.00 0.00 C ATOM 138 CZ TYR X 10 29.137 6.042 1.703 1.00 0.00 C ATOM 139 OH TYR X 10 28.309 5.054 2.195 1.00 0.00 O ATOM 0 H TYR X 10 32.495 11.393 -0.898 1.00 0.00 H new ATOM 0 HA TYR X 10 30.531 9.308 -1.629 1.00 0.00 H new ATOM 0 HB2 TYR X 10 32.604 8.681 -0.302 1.00 0.00 H new ATOM 0 HB3 TYR X 10 32.076 9.763 0.971 1.00 0.00 H new ATOM 0 HD1 TYR X 10 30.655 7.019 -1.181 1.00 0.00 H new ATOM 0 HD2 TYR X 10 30.787 8.846 2.704 1.00 0.00 H new ATOM 0 HE1 TYR X 10 29.165 5.245 -0.297 1.00 0.00 H new ATOM 0 HE2 TYR X 10 29.300 7.070 3.589 1.00 0.00 H new ATOM 0 HH TYR X 10 28.142 5.211 3.148 1.00 0.00 H new ATOM 149 N SER X 11 28.918 9.970 0.442 1.00 0.00 N ATOM 150 CA SER X 11 27.792 10.579 1.136 1.00 0.00 C ATOM 151 C SER X 11 27.008 11.472 0.183 1.00 0.00 C ATOM 152 O SER X 11 26.306 12.388 0.610 1.00 0.00 O ATOM 153 CB SER X 11 28.294 11.408 2.319 1.00 0.00 C ATOM 154 OG SER X 11 29.552 10.903 2.746 1.00 0.00 O ATOM 0 H SER X 11 28.938 8.951 0.476 1.00 0.00 H new ATOM 0 HA SER X 11 27.138 9.788 1.502 1.00 0.00 H new ATOM 0 HB2 SER X 11 28.388 12.455 2.030 1.00 0.00 H new ATOM 0 HB3 SER X 11 27.576 11.367 3.138 1.00 0.00 H new ATOM 0 HG SER X 11 29.631 9.961 2.487 1.00 0.00 H new ATOM 160 N LYS X 12 27.140 11.203 -1.112 1.00 0.00 N ATOM 161 CA LYS X 12 26.443 11.993 -2.118 1.00 0.00 C ATOM 162 C LYS X 12 26.020 11.120 -3.298 1.00 0.00 C ATOM 163 O LYS X 12 24.895 11.230 -3.785 1.00 0.00 O ATOM 164 CB LYS X 12 27.351 13.122 -2.613 1.00 0.00 C ATOM 165 CG LYS X 12 26.879 13.597 -3.989 1.00 0.00 C ATOM 166 CD LYS X 12 27.426 15.001 -4.257 1.00 0.00 C ATOM 167 CE LYS X 12 26.969 15.470 -5.640 1.00 0.00 C ATOM 168 NZ LYS X 12 27.720 14.725 -6.690 1.00 0.00 N ATOM 0 H LYS X 12 27.718 10.451 -1.486 1.00 0.00 H new ATOM 0 HA LYS X 12 25.548 12.417 -1.662 1.00 0.00 H new ATOM 0 HB2 LYS X 12 27.335 13.951 -1.906 1.00 0.00 H new ATOM 0 HB3 LYS X 12 28.382 12.773 -2.672 1.00 0.00 H new ATOM 0 HG2 LYS X 12 27.221 12.908 -4.761 1.00 0.00 H new ATOM 0 HG3 LYS X 12 25.790 13.605 -4.029 1.00 0.00 H new ATOM 0 HD2 LYS X 12 27.074 15.693 -3.492 1.00 0.00 H new ATOM 0 HD3 LYS X 12 28.515 14.995 -4.204 1.00 0.00 H new ATOM 0 HE2 LYS X 12 25.898 15.304 -5.757 1.00 0.00 H new ATOM 0 HE3 LYS X 12 27.139 16.541 -5.747 1.00 0.00 H new ATOM 0 HZ1 LYS X 12 27.592 15.196 -7.608 1.00 0.00 H new ATOM 0 HZ2 LYS X 12 28.731 14.708 -6.447 1.00 0.00 H new ATOM 0 HZ3 LYS X 12 27.361 13.751 -6.748 1.00 0.00 H new ATOM 182 N LYS X 13 26.928 10.262 -3.759 1.00 0.00 N ATOM 183 CA LYS X 13 26.627 9.387 -4.889 1.00 0.00 C ATOM 184 C LYS X 13 26.272 7.983 -4.415 1.00 0.00 C ATOM 185 O LYS X 13 25.105 7.695 -4.165 1.00 0.00 O ATOM 186 CB LYS X 13 27.821 9.330 -5.850 1.00 0.00 C ATOM 187 CG LYS X 13 27.560 10.243 -7.052 1.00 0.00 C ATOM 188 CD LYS X 13 26.668 9.517 -8.065 1.00 0.00 C ATOM 189 CE LYS X 13 27.537 8.728 -9.048 1.00 0.00 C ATOM 190 NZ LYS X 13 28.446 9.623 -9.752 1.00 0.00 N ATOM 0 H LYS X 13 27.866 10.155 -3.373 1.00 0.00 H new ATOM 0 HA LYS X 13 25.765 9.799 -5.414 1.00 0.00 H new ATOM 0 HB2 LYS X 13 28.730 9.641 -5.335 1.00 0.00 H new ATOM 0 HB3 LYS X 13 27.981 8.306 -6.187 1.00 0.00 H new ATOM 0 HG2 LYS X 13 27.079 11.165 -6.724 1.00 0.00 H new ATOM 0 HG3 LYS X 13 28.504 10.525 -7.519 1.00 0.00 H new ATOM 0 HD2 LYS X 13 25.986 8.843 -7.546 1.00 0.00 H new ATOM 0 HD3 LYS X 13 26.054 10.238 -8.605 1.00 0.00 H new ATOM 0 HE2 LYS X 13 28.106 7.969 -8.512 1.00 0.00 H new ATOM 0 HE3 LYS X 13 26.904 8.205 -9.765 1.00 0.00 H new ATOM 0 HZ2 LYS X 13 29.029 9.074 -10.415 1.00 0.00 H new ATOM 202 N LEU X 14 27.270 7.109 -4.308 1.00 0.00 N ATOM 203 CA LEU X 14 27.014 5.741 -3.880 1.00 0.00 C ATOM 204 C LEU X 14 26.001 5.727 -2.746 1.00 0.00 C ATOM 205 O LEU X 14 25.127 4.862 -2.691 1.00 0.00 O ATOM 206 CB LEU X 14 28.304 5.044 -3.439 1.00 0.00 C ATOM 207 CG LEU X 14 29.519 5.949 -3.677 1.00 0.00 C ATOM 208 CD1 LEU X 14 30.772 5.269 -3.125 1.00 0.00 C ATOM 209 CD2 LEU X 14 29.708 6.192 -5.179 1.00 0.00 C ATOM 0 H LEU X 14 28.247 7.321 -4.509 1.00 0.00 H new ATOM 0 HA LEU X 14 26.609 5.194 -4.731 1.00 0.00 H new ATOM 0 HB2 LEU X 14 28.240 4.784 -2.382 1.00 0.00 H new ATOM 0 HB3 LEU X 14 28.426 4.111 -3.990 1.00 0.00 H new ATOM 0 HG LEU X 14 29.355 6.902 -3.173 1.00 0.00 H new ATOM 0 HD11 LEU X 14 31.638 5.910 -3.293 1.00 0.00 H new ATOM 0 HD12 LEU X 14 30.651 5.095 -2.056 1.00 0.00 H new ATOM 0 HD13 LEU X 14 30.922 4.316 -3.632 1.00 0.00 H new ATOM 0 HD21 LEU X 14 30.573 6.836 -5.337 1.00 0.00 H new ATOM 0 HD22 LEU X 14 29.867 5.239 -5.685 1.00 0.00 H new ATOM 0 HD23 LEU X 14 28.818 6.674 -5.584 1.00 0.00 H new ATOM 221 N ASP X 15 26.098 6.705 -1.857 1.00 0.00 N ATOM 222 CA ASP X 15 25.157 6.794 -0.755 1.00 0.00 C ATOM 223 C ASP X 15 23.845 7.377 -1.264 1.00 0.00 C ATOM 224 O ASP X 15 23.264 8.274 -0.654 1.00 0.00 O ATOM 225 CB ASP X 15 25.722 7.673 0.362 1.00 0.00 C ATOM 226 CG ASP X 15 24.944 7.440 1.653 1.00 0.00 C ATOM 227 OD1 ASP X 15 24.055 6.603 1.642 1.00 0.00 O ATOM 228 OD2 ASP X 15 25.249 8.099 2.633 1.00 0.00 O ATOM 0 H ASP X 15 26.808 7.437 -1.877 1.00 0.00 H new ATOM 0 HA ASP X 15 24.983 5.797 -0.351 1.00 0.00 H new ATOM 0 HB2 ASP X 15 26.777 7.445 0.517 1.00 0.00 H new ATOM 0 HB3 ASP X 15 25.661 8.723 0.076 1.00 0.00 H new HETATM 233 N AIB X 16 23.405 6.852 -2.402 1.00 0.00 N HETATM 234 CA AIB X 16 22.173 7.295 -3.044 1.00 0.00 C HETATM 235 C AIB X 16 22.001 6.523 -4.347 1.00 0.00 C HETATM 236 O AIB X 16 20.955 5.935 -4.605 1.00 0.00 O HETATM 237 CB1 AIB X 16 20.969 7.030 -2.132 1.00 0.00 C HETATM 238 CB2 AIB X 16 22.247 8.794 -3.345 1.00 0.00 C HETATM 0 H AIB X 16 23.891 6.109 -2.904 1.00 0.00 H new HETATM 0 HB11 AIB X 16 20.057 7.366 -2.626 1.00 0.00 H new HETATM 0 HB12 AIB X 16 20.897 5.962 -1.926 1.00 0.00 H new HETATM 0 HB13 AIB X 16 21.096 7.573 -1.195 1.00 0.00 H new HETATM 0 HB21 AIB X 16 21.322 9.115 -3.824 1.00 0.00 H new HETATM 0 HB22 AIB X 16 22.384 9.346 -2.415 1.00 0.00 H new HETATM 0 HB23 AIB X 16 23.088 8.990 -4.010 1.00 0.00 H new ATOM 246 N ARG X 17 23.054 6.516 -5.155 1.00 0.00 N ATOM 247 CA ARG X 17 23.026 5.796 -6.419 1.00 0.00 C ATOM 248 C ARG X 17 23.247 4.305 -6.180 1.00 0.00 C ATOM 249 O ARG X 17 22.963 3.480 -7.049 1.00 0.00 O ATOM 250 CB ARG X 17 24.123 6.333 -7.332 1.00 0.00 C ATOM 251 CG ARG X 17 23.499 7.046 -8.538 1.00 0.00 C ATOM 252 CD ARG X 17 22.725 6.044 -9.406 1.00 0.00 C ATOM 253 NE ARG X 17 22.951 6.323 -10.819 1.00 0.00 N ATOM 254 CZ ARG X 17 24.150 6.158 -11.370 1.00 0.00 C ATOM 255 NH1 ARG X 17 25.151 5.744 -10.643 1.00 0.00 N ATOM 256 NH2 ARG X 17 24.325 6.412 -12.638 1.00 0.00 N ATOM 0 H ARG X 17 23.931 6.997 -4.958 1.00 0.00 H new ATOM 0 HA ARG X 17 22.053 5.939 -6.889 1.00 0.00 H new ATOM 0 HB2 ARG X 17 24.761 7.024 -6.781 1.00 0.00 H new ATOM 0 HB3 ARG X 17 24.758 5.515 -7.671 1.00 0.00 H new ATOM 0 HG2 ARG X 17 22.829 7.835 -8.196 1.00 0.00 H new ATOM 0 HG3 ARG X 17 24.279 7.524 -9.130 1.00 0.00 H new ATOM 0 HD2 ARG X 17 23.043 5.028 -9.173 1.00 0.00 H new ATOM 0 HD3 ARG X 17 21.660 6.104 -9.182 1.00 0.00 H new ATOM 0 HE ARG X 17 22.176 6.651 -11.395 1.00 0.00 H new ATOM 0 HH11 ARG X 17 25.014 5.547 -9.652 1.00 0.00 H new ATOM 0 HH12 ARG X 17 26.071 5.618 -11.066 1.00 0.00 H new ATOM 0 HH21 ARG X 17 23.542 6.737 -13.206 1.00 0.00 H new ATOM 0 HH22 ARG X 17 25.244 6.286 -13.061 1.00 0.00 H new ATOM 270 N ARG X 18 23.740 3.969 -4.988 1.00 0.00 N ATOM 271 CA ARG X 18 23.980 2.580 -4.625 1.00 0.00 C ATOM 272 C ARG X 18 23.145 2.258 -3.406 1.00 0.00 C ATOM 273 O ARG X 18 23.420 1.311 -2.668 1.00 0.00 O ATOM 274 CB ARG X 18 25.460 2.364 -4.305 1.00 0.00 C ATOM 275 CG ARG X 18 25.802 0.883 -4.462 1.00 0.00 C ATOM 276 CD ARG X 18 27.051 0.556 -3.643 1.00 0.00 C ATOM 277 NE ARG X 18 27.751 -0.583 -4.223 1.00 0.00 N ATOM 278 CZ ARG X 18 29.050 -0.771 -4.017 1.00 0.00 C ATOM 279 NH1 ARG X 18 29.722 0.072 -3.281 1.00 0.00 N ATOM 280 NH2 ARG X 18 29.654 -1.798 -4.548 1.00 0.00 N ATOM 0 H ARG X 18 23.980 4.642 -4.260 1.00 0.00 H new ATOM 0 HA ARG X 18 23.708 1.929 -5.456 1.00 0.00 H new ATOM 0 HB2 ARG X 18 26.079 2.964 -4.972 1.00 0.00 H new ATOM 0 HB3 ARG X 18 25.675 2.693 -3.288 1.00 0.00 H new ATOM 0 HG2 ARG X 18 24.965 0.269 -4.129 1.00 0.00 H new ATOM 0 HG3 ARG X 18 25.972 0.648 -5.513 1.00 0.00 H new ATOM 0 HD2 ARG X 18 27.712 1.422 -3.614 1.00 0.00 H new ATOM 0 HD3 ARG X 18 26.771 0.334 -2.613 1.00 0.00 H new ATOM 0 HE ARG X 18 27.234 -1.248 -4.798 1.00 0.00 H new ATOM 0 HH11 ARG X 18 29.250 0.874 -2.864 1.00 0.00 H new ATOM 0 HH12 ARG X 18 30.719 -0.072 -3.122 1.00 0.00 H new ATOM 0 HH21 ARG X 18 29.129 -2.458 -5.122 1.00 0.00 H new ATOM 0 HH22 ARG X 18 30.651 -1.941 -4.389 1.00 0.00 H new ATOM 294 N ALA X 19 22.135 3.085 -3.197 1.00 0.00 N ATOM 295 CA ALA X 19 21.255 2.937 -2.058 1.00 0.00 C ATOM 296 C ALA X 19 19.810 3.210 -2.462 1.00 0.00 C ATOM 297 O ALA X 19 18.884 2.600 -1.928 1.00 0.00 O ATOM 298 CB ALA X 19 21.687 3.927 -0.984 1.00 0.00 C ATOM 0 H ALA X 19 21.906 3.870 -3.807 1.00 0.00 H new ATOM 0 HA ALA X 19 21.316 1.917 -1.678 1.00 0.00 H new ATOM 0 HB1 ALA X 19 21.034 3.830 -0.116 1.00 0.00 H new ATOM 0 HB2 ALA X 19 22.716 3.719 -0.690 1.00 0.00 H new ATOM 0 HB3 ALA X 19 21.621 4.942 -1.377 1.00 0.00 H new ATOM 304 N GLN X 20 19.625 4.126 -3.408 1.00 0.00 N ATOM 305 CA GLN X 20 18.281 4.459 -3.867 1.00 0.00 C ATOM 306 C GLN X 20 17.759 3.377 -4.803 1.00 0.00 C ATOM 307 O GLN X 20 16.769 2.709 -4.505 1.00 0.00 O ATOM 308 CB GLN X 20 18.285 5.807 -4.590 1.00 0.00 C ATOM 309 CG GLN X 20 16.844 6.249 -4.850 1.00 0.00 C ATOM 310 CD GLN X 20 16.833 7.548 -5.649 1.00 0.00 C ATOM 311 OE1 GLN X 20 16.993 8.628 -5.083 1.00 0.00 O ATOM 312 NE2 GLN X 20 16.652 7.505 -6.941 1.00 0.00 N ATOM 0 H GLN X 20 20.376 4.644 -3.865 1.00 0.00 H new ATOM 0 HA GLN X 20 17.627 4.524 -2.997 1.00 0.00 H new ATOM 0 HB2 GLN X 20 18.803 6.553 -3.988 1.00 0.00 H new ATOM 0 HB3 GLN X 20 18.827 5.725 -5.532 1.00 0.00 H new ATOM 0 HG2 GLN X 20 16.309 5.472 -5.396 1.00 0.00 H new ATOM 0 HG3 GLN X 20 16.322 6.390 -3.904 1.00 0.00 H new ATOM 0 HE21 GLN X 20 16.520 6.608 -7.408 1.00 0.00 H new ATOM 0 HE22 GLN X 20 16.643 8.369 -7.484 1.00 0.00 H new ATOM 321 N ASP X 21 18.436 3.200 -5.932 1.00 0.00 N ATOM 322 CA ASP X 21 18.034 2.187 -6.899 1.00 0.00 C ATOM 323 C ASP X 21 17.996 0.812 -6.239 1.00 0.00 C ATOM 324 O ASP X 21 17.593 -0.175 -6.855 1.00 0.00 O ATOM 325 CB ASP X 21 19.018 2.167 -8.070 1.00 0.00 C ATOM 326 CG ASP X 21 18.600 1.107 -9.084 1.00 0.00 C ATOM 327 OD1 ASP X 21 17.581 1.297 -9.726 1.00 0.00 O ATOM 328 OD2 ASP X 21 19.306 0.118 -9.201 1.00 0.00 O ATOM 0 H ASP X 21 19.259 3.740 -6.198 1.00 0.00 H new ATOM 0 HA ASP X 21 17.038 2.431 -7.268 1.00 0.00 H new ATOM 0 HB2 ASP X 21 19.048 3.147 -8.547 1.00 0.00 H new ATOM 0 HB3 ASP X 21 20.024 1.958 -7.707 1.00 0.00 H new ATOM 333 N PHE X 22 18.434 0.757 -4.984 1.00 0.00 N ATOM 334 CA PHE X 22 18.464 -0.492 -4.242 1.00 0.00 C ATOM 335 C PHE X 22 17.375 -0.531 -3.172 1.00 0.00 C ATOM 336 O PHE X 22 16.404 -1.278 -3.287 1.00 0.00 O ATOM 337 CB PHE X 22 19.829 -0.647 -3.579 1.00 0.00 C ATOM 338 CG PHE X 22 20.040 -2.094 -3.243 1.00 0.00 C ATOM 339 CD1 PHE X 22 20.176 -3.027 -4.271 1.00 0.00 C ATOM 340 CD2 PHE X 22 20.084 -2.507 -1.908 1.00 0.00 C ATOM 341 CE1 PHE X 22 20.358 -4.374 -3.970 1.00 0.00 C ATOM 342 CE2 PHE X 22 20.266 -3.858 -1.603 1.00 0.00 C ATOM 343 CZ PHE X 22 20.403 -4.796 -2.635 1.00 0.00 C ATOM 0 H PHE X 22 18.772 1.566 -4.463 1.00 0.00 H new ATOM 0 HA PHE X 22 18.284 -1.310 -4.940 1.00 0.00 H new ATOM 0 HB2 PHE X 22 20.615 -0.296 -4.247 1.00 0.00 H new ATOM 0 HB3 PHE X 22 19.882 -0.038 -2.677 1.00 0.00 H new ATOM 0 HD1 PHE X 22 20.140 -2.704 -5.301 1.00 0.00 H new ATOM 0 HD2 PHE X 22 19.977 -1.783 -1.114 1.00 0.00 H new ATOM 0 HE1 PHE X 22 20.465 -5.095 -4.767 1.00 0.00 H new ATOM 0 HE2 PHE X 22 20.301 -4.179 -0.573 1.00 0.00 H new ATOM 0 HZ PHE X 22 20.543 -5.841 -2.402 1.00 0.00 H new ATOM 353 N VAL X 23 17.554 0.266 -2.121 1.00 0.00 N ATOM 354 CA VAL X 23 16.595 0.304 -1.022 1.00 0.00 C ATOM 355 C VAL X 23 15.183 0.612 -1.515 1.00 0.00 C ATOM 356 O VAL X 23 14.245 0.666 -0.719 1.00 0.00 O ATOM 357 CB VAL X 23 17.015 1.355 0.005 1.00 0.00 C ATOM 358 CG1 VAL X 23 15.987 1.404 1.136 1.00 0.00 C ATOM 359 CG2 VAL X 23 18.386 0.989 0.578 1.00 0.00 C ATOM 0 H VAL X 23 18.352 0.892 -2.008 1.00 0.00 H new ATOM 0 HA VAL X 23 16.587 -0.683 -0.560 1.00 0.00 H new ATOM 0 HB VAL X 23 17.071 2.331 -0.477 1.00 0.00 H new ATOM 0 HG11 VAL X 23 16.287 2.154 1.868 1.00 0.00 H new ATOM 0 HG12 VAL X 23 15.010 1.665 0.729 1.00 0.00 H new ATOM 0 HG13 VAL X 23 15.930 0.428 1.618 1.00 0.00 H new ATOM 0 HG21 VAL X 23 18.686 1.738 1.311 1.00 0.00 H new ATOM 0 HG22 VAL X 23 18.330 0.013 1.060 1.00 0.00 H new ATOM 0 HG23 VAL X 23 19.120 0.955 -0.227 1.00 0.00 H new ATOM 369 N GLN X 24 15.026 0.813 -2.819 1.00 0.00 N ATOM 370 CA GLN X 24 13.708 1.112 -3.364 1.00 0.00 C ATOM 371 C GLN X 24 12.942 -0.174 -3.646 1.00 0.00 C ATOM 372 O GLN X 24 11.722 -0.153 -3.808 1.00 0.00 O ATOM 373 CB GLN X 24 13.830 1.946 -4.644 1.00 0.00 C ATOM 374 CG GLN X 24 14.510 1.121 -5.736 1.00 0.00 C ATOM 375 CD GLN X 24 13.485 0.239 -6.439 1.00 0.00 C ATOM 376 OE1 GLN X 24 12.724 0.719 -7.281 1.00 0.00 O ATOM 377 NE2 GLN X 24 13.420 -1.025 -6.142 1.00 0.00 N ATOM 0 H GLN X 24 15.779 0.775 -3.506 1.00 0.00 H new ATOM 0 HA GLN X 24 13.157 1.691 -2.623 1.00 0.00 H new ATOM 0 HB2 GLN X 24 12.842 2.264 -4.977 1.00 0.00 H new ATOM 0 HB3 GLN X 24 14.406 2.850 -4.447 1.00 0.00 H new ATOM 0 HG2 GLN X 24 14.988 1.783 -6.458 1.00 0.00 H new ATOM 0 HG3 GLN X 24 15.295 0.503 -5.300 1.00 0.00 H new ATOM 0 HE21 GLN X 24 14.052 -1.418 -5.444 1.00 0.00 H new ATOM 0 HE22 GLN X 24 12.737 -1.624 -6.607 1.00 0.00 H new ATOM 386 N TRP X 25 13.656 -1.296 -3.674 1.00 0.00 N ATOM 387 CA TRP X 25 13.015 -2.583 -3.903 1.00 0.00 C ATOM 388 C TRP X 25 13.017 -3.365 -2.608 1.00 0.00 C ATOM 389 O TRP X 25 12.056 -4.060 -2.280 1.00 0.00 O ATOM 390 CB TRP X 25 13.768 -3.393 -4.939 1.00 0.00 C ATOM 391 CG TRP X 25 13.925 -4.759 -4.386 1.00 0.00 C ATOM 392 CD1 TRP X 25 13.055 -5.769 -4.551 1.00 0.00 C ATOM 393 CD2 TRP X 25 14.983 -5.256 -3.540 1.00 0.00 C ATOM 394 NE1 TRP X 25 13.537 -6.884 -3.876 1.00 0.00 N ATOM 395 CE2 TRP X 25 14.732 -6.609 -3.234 1.00 0.00 C ATOM 396 CE3 TRP X 25 16.134 -4.661 -3.028 1.00 0.00 C ATOM 397 CZ2 TRP X 25 15.613 -7.346 -2.435 1.00 0.00 C ATOM 398 CZ3 TRP X 25 17.015 -5.384 -2.233 1.00 0.00 C ATOM 399 CH2 TRP X 25 16.762 -6.729 -1.933 1.00 0.00 C ATOM 0 H TRP X 25 14.667 -1.339 -3.542 1.00 0.00 H new ATOM 0 HA TRP X 25 12.001 -2.402 -4.259 1.00 0.00 H new ATOM 0 HB2 TRP X 25 13.221 -3.418 -5.882 1.00 0.00 H new ATOM 0 HB3 TRP X 25 14.740 -2.946 -5.147 1.00 0.00 H new ATOM 0 HD1 TRP X 25 12.135 -5.722 -5.114 1.00 0.00 H new ATOM 0 HE1 TRP X 25 13.069 -7.790 -3.856 1.00 0.00 H new ATOM 0 HE3 TRP X 25 16.344 -3.625 -3.252 1.00 0.00 H new ATOM 0 HZ2 TRP X 25 15.407 -8.382 -2.208 1.00 0.00 H new ATOM 0 HZ3 TRP X 25 17.901 -4.906 -1.843 1.00 0.00 H new ATOM 0 HH2 TRP X 25 17.452 -7.286 -1.317 1.00 0.00 H new ATOM 410 N LEU X 26 14.118 -3.246 -1.877 1.00 0.00 N ATOM 411 CA LEU X 26 14.252 -3.950 -0.621 1.00 0.00 C ATOM 412 C LEU X 26 13.026 -3.692 0.250 1.00 0.00 C ATOM 413 O LEU X 26 12.573 -4.574 0.979 1.00 0.00 O ATOM 414 CB LEU X 26 15.514 -3.491 0.119 1.00 0.00 C ATOM 415 CG LEU X 26 15.766 -4.379 1.352 1.00 0.00 C ATOM 416 CD1 LEU X 26 16.440 -5.699 0.948 1.00 0.00 C ATOM 417 CD2 LEU X 26 16.678 -3.633 2.327 1.00 0.00 C ATOM 0 H LEU X 26 14.921 -2.672 -2.134 1.00 0.00 H new ATOM 0 HA LEU X 26 14.334 -5.017 -0.828 1.00 0.00 H new ATOM 0 HB2 LEU X 26 16.373 -3.536 -0.551 1.00 0.00 H new ATOM 0 HB3 LEU X 26 15.404 -2.451 0.428 1.00 0.00 H new ATOM 0 HG LEU X 26 14.808 -4.604 1.820 1.00 0.00 H new ATOM 0 HD11 LEU X 26 16.608 -6.309 1.836 1.00 0.00 H new ATOM 0 HD12 LEU X 26 15.796 -6.239 0.253 1.00 0.00 H new ATOM 0 HD13 LEU X 26 17.395 -5.488 0.468 1.00 0.00 H new ATOM 0 HD21 LEU X 26 16.861 -4.256 3.203 1.00 0.00 H new ATOM 0 HD22 LEU X 26 17.626 -3.407 1.838 1.00 0.00 H new ATOM 0 HD23 LEU X 26 16.198 -2.704 2.636 1.00 0.00 H new ATOM 429 N MET X 27 12.500 -2.470 0.174 1.00 0.00 N ATOM 430 CA MET X 27 11.334 -2.100 0.966 1.00 0.00 C ATOM 431 C MET X 27 10.049 -2.275 0.159 1.00 0.00 C ATOM 432 O MET X 27 8.961 -1.947 0.632 1.00 0.00 O ATOM 433 CB MET X 27 11.459 -0.647 1.427 1.00 0.00 C ATOM 434 CG MET X 27 11.307 0.286 0.223 1.00 0.00 C ATOM 435 SD MET X 27 9.626 0.954 0.185 1.00 0.00 S ATOM 436 CE MET X 27 9.818 1.971 -1.301 1.00 0.00 C ATOM 0 H MET X 27 12.861 -1.727 -0.424 1.00 0.00 H new ATOM 0 HA MET X 27 11.288 -2.756 1.835 1.00 0.00 H new ATOM 0 HB2 MET X 27 10.695 -0.424 2.172 1.00 0.00 H new ATOM 0 HB3 MET X 27 12.426 -0.488 1.904 1.00 0.00 H new ATOM 0 HG2 MET X 27 12.031 1.098 0.285 1.00 0.00 H new ATOM 0 HG3 MET X 27 11.515 -0.256 -0.699 1.00 0.00 H new ATOM 0 HE1 MET X 27 8.880 2.484 -1.514 1.00 0.00 H new ATOM 0 HE2 MET X 27 10.606 2.707 -1.139 1.00 0.00 H new ATOM 0 HE3 MET X 27 10.083 1.335 -2.145 1.00 0.00 H new ATOM 446 N ASN X 28 10.184 -2.792 -1.058 1.00 0.00 N ATOM 447 CA ASN X 28 9.024 -3.006 -1.916 1.00 0.00 C ATOM 448 C ASN X 28 8.605 -4.472 -1.896 1.00 0.00 C ATOM 449 O ASN X 28 7.477 -4.809 -2.254 1.00 0.00 O ATOM 450 CB ASN X 28 9.352 -2.587 -3.351 1.00 0.00 C ATOM 451 CG ASN X 28 8.065 -2.297 -4.117 1.00 0.00 C ATOM 452 OD1 ASN X 28 6.972 -2.416 -3.563 1.00 0.00 O ATOM 453 ND2 ASN X 28 8.131 -1.925 -5.366 1.00 0.00 N ATOM 0 H ASN X 28 11.076 -3.068 -1.469 1.00 0.00 H new ATOM 0 HA ASN X 28 8.200 -2.400 -1.539 1.00 0.00 H new ATOM 0 HB2 ASN X 28 9.988 -1.702 -3.344 1.00 0.00 H new ATOM 0 HB3 ASN X 28 9.912 -3.378 -3.850 1.00 0.00 H new ATOM 0 HD21 ASN X 28 7.275 -1.732 -5.886 1.00 0.00 H new ATOM 0 HD22 ASN X 28 9.038 -1.827 -5.822 1.00 0.00 H new ATOM 460 N THR X 29 9.519 -5.338 -1.474 1.00 0.00 N ATOM 461 CA THR X 29 9.233 -6.767 -1.411 1.00 0.00 C ATOM 462 C THR X 29 8.123 -7.046 -0.404 1.00 0.00 C ATOM 463 O THR X 29 6.981 -6.631 -0.600 1.00 0.00 O ATOM 464 CB THR X 29 10.495 -7.536 -1.011 1.00 0.00 C ATOM 465 OG1 THR X 29 11.054 -6.949 0.155 1.00 0.00 O ATOM 466 CG2 THR X 29 11.512 -7.480 -2.152 1.00 0.00 C ATOM 0 H THR X 29 10.458 -5.079 -1.172 1.00 0.00 H new ATOM 0 HA THR X 29 8.905 -7.097 -2.397 1.00 0.00 H new ATOM 0 HB THR X 29 10.239 -8.576 -0.808 1.00 0.00 H new ATOM 0 HG1 THR X 29 10.398 -6.978 0.882 1.00 0.00 H new ATOM 0 HG21 THR X 29 12.410 -8.028 -1.866 1.00 0.00 H new ATOM 0 HG22 THR X 29 11.081 -7.931 -3.046 1.00 0.00 H new ATOM 0 HG23 THR X 29 11.771 -6.441 -2.358 1.00 0.00 H new HETATM 474 N NH2 X 30 8.392 -7.733 0.673 1.00 0.00 N TER 477 NH2 X 30 HETATM 478 N GGL X 101 33.353 11.897 -9.211 1.00 0.00 N HETATM 479 CA GGL X 101 32.747 10.579 -9.358 1.00 0.00 C HETATM 480 C GGL X 101 32.702 10.169 -10.827 1.00 0.00 C HETATM 481 O GGL X 101 32.309 10.990 -11.638 1.00 0.00 O HETATM 482 CB GGL X 101 31.328 10.590 -8.787 1.00 0.00 C HETATM 483 CG GGL X 101 30.699 9.206 -8.956 1.00 0.00 C HETATM 484 CD GGL X 101 29.673 9.235 -10.083 1.00 0.00 C HETATM 485 OE1 GGL X 101 29.983 8.891 -11.224 1.00 0.00 O HETATM 486 OXT GGL X 101 33.009 9.023 -11.111 1.00 0.00 O HETATM 0 HG3 GGL X 101 31.472 8.470 -9.176 1.00 0.00 H new HETATM 0 HG2 GGL X 101 30.221 8.898 -8.026 1.00 0.00 H new HETATM 0 HB3 GGL X 101 31.351 10.864 -7.732 1.00 0.00 H new HETATM 0 HB2 GGL X 101 30.725 11.340 -9.298 1.00 0.00 H new HETATM 0 HA GGL X 101 33.354 9.859 -8.810 1.00 0.00 H new HETATM 0 H2 GGL X 101 33.455 12.311 -8.284 1.00 0.00 H new HETATM 493 N GGL X 102 31.222 14.136 -11.654 1.00 0.00 N HETATM 494 CA GGL X 102 31.749 15.450 -11.305 1.00 0.00 C HETATM 495 C GGL X 102 32.651 15.977 -12.417 1.00 0.00 C HETATM 496 O GGL X 102 32.587 15.438 -13.509 1.00 0.00 O HETATM 497 CB GGL X 102 32.545 15.379 -9.997 1.00 0.00 C HETATM 498 CG GGL X 102 32.263 14.058 -9.279 1.00 0.00 C HETATM 499 CD GGL X 102 32.985 12.914 -9.985 1.00 0.00 C HETATM 500 OE1 GGL X 102 33.385 13.047 -11.141 1.00 0.00 O HETATM 501 OXT GGL X 102 33.354 16.945 -12.175 1.00 0.00 O HETATM 0 HG3 GGL X 102 32.592 14.121 -8.242 1.00 0.00 H new HETATM 0 HG2 GGL X 102 31.190 13.866 -9.262 1.00 0.00 H new HETATM 0 HB3 GGL X 102 33.611 15.467 -10.206 1.00 0.00 H new HETATM 0 HB2 GGL X 102 32.276 16.216 -9.353 1.00 0.00 H new HETATM 0 HA GGL X 102 30.905 16.128 -11.176 1.00 0.00 H new HETATM 508 C1 PLM X 103 29.969 13.992 -12.074 1.00 0.00 C HETATM 509 O2 PLM X 103 29.319 14.909 -12.578 1.00 0.00 O HETATM 510 C2 PLM X 103 29.357 12.604 -11.903 1.00 0.00 C HETATM 511 C3 PLM X 103 28.334 12.344 -13.010 1.00 0.00 C HETATM 512 C4 PLM X 103 27.744 10.943 -12.842 1.00 0.00 C HETATM 513 C5 PLM X 103 28.594 9.934 -13.616 1.00 0.00 C HETATM 514 C6 PLM X 103 28.059 8.520 -13.375 1.00 0.00 C HETATM 515 C7 PLM X 103 29.114 7.496 -13.793 1.00 0.00 C HETATM 516 C8 PLM X 103 28.605 6.084 -13.491 1.00 0.00 C HETATM 517 C9 PLM X 103 28.995 5.692 -12.064 1.00 0.00 C HETATM 518 CA PLM X 103 30.384 5.046 -12.073 1.00 0.00 C HETATM 519 CB PLM X 103 30.923 4.959 -10.641 1.00 0.00 C HETATM 520 CC PLM X 103 30.078 3.984 -9.811 1.00 0.00 C HETATM 521 CD PLM X 103 29.186 4.772 -8.849 1.00 0.00 C HETATM 522 CE PLM X 103 28.256 3.807 -8.111 1.00 0.00 C HETATM 523 CF PLM X 103 26.959 3.640 -8.906 1.00 0.00 C HETATM 524 CG PLM X 103 26.052 2.635 -8.196 1.00 0.00 C HETATM 0 HG3 PLM X 103 26.560 1.673 -8.124 1.00 0.00 H new HETATM 0 HG2 PLM X 103 25.820 2.998 -7.195 1.00 0.00 H new HETATM 0 HG1 PLM X 103 25.128 2.516 -8.762 1.00 0.00 H new HETATM 0 HF2 PLM X 103 26.452 4.600 -9.001 1.00 0.00 H new HETATM 0 HF1 PLM X 103 27.181 3.296 -9.916 1.00 0.00 H new HETATM 0 HE2 PLM X 103 28.744 2.841 -7.984 1.00 0.00 H new HETATM 0 HE1 PLM X 103 28.037 4.188 -7.113 1.00 0.00 H new HETATM 0 HD2 PLM X 103 29.799 5.321 -8.135 1.00 0.00 H new HETATM 0 HD1 PLM X 103 28.601 5.509 -9.399 1.00 0.00 H new HETATM 0 HC2 PLM X 103 29.466 3.367 -10.468 1.00 0.00 H new HETATM 0 HC1 PLM X 103 30.726 3.309 -9.252 1.00 0.00 H new HETATM 0 HB2 PLM X 103 31.962 4.629 -10.656 1.00 0.00 H new HETATM 0 HB1 PLM X 103 30.909 5.946 -10.180 1.00 0.00 H new HETATM 0 HA2 PLM X 103 30.329 4.050 -12.512 1.00 0.00 H new HETATM 0 HA1 PLM X 103 31.064 5.631 -12.693 1.00 0.00 H new HETATM 0 H92 PLM X 103 28.996 6.572 -11.421 1.00 0.00 H new HETATM 0 H91 PLM X 103 28.262 4.998 -11.653 1.00 0.00 H new HETATM 0 H82 PLM X 103 27.522 6.045 -13.607 1.00 0.00 H new HETATM 0 H81 PLM X 103 29.028 5.374 -14.202 1.00 0.00 H new HETATM 0 H72 PLM X 103 29.331 7.596 -14.856 1.00 0.00 H new HETATM 0 H71 PLM X 103 30.046 7.680 -13.259 1.00 0.00 H new HETATM 0 H62 PLM X 103 27.808 8.390 -12.322 1.00 0.00 H new HETATM 0 H61 PLM X 103 27.142 8.365 -13.943 1.00 0.00 H new HETATM 0 H52 PLM X 103 28.572 10.166 -14.681 1.00 0.00 H new HETATM 0 H51 PLM X 103 29.634 9.999 -13.297 1.00 0.00 H new HETATM 0 H42 PLM X 103 27.713 10.674 -11.786 1.00 0.00 H new HETATM 0 H41 PLM X 103 26.717 10.924 -13.206 1.00 0.00 H new HETATM 0 H32 PLM X 103 27.541 13.091 -12.970 1.00 0.00 H new HETATM 0 H31 PLM X 103 28.809 12.435 -13.987 1.00 0.00 H new HETATM 0 H22 PLM X 103 30.140 11.846 -11.934 1.00 0.00 H new HETATM 0 H21 PLM X 103 28.877 12.527 -10.927 1.00 0.00 H new