USER MOD reduce.3.24.130724 H: found=0, std=0, add=273, 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 HZ2 : 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 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+ -158:sc= -3.97! (180deg=-4.82!) USER MOD Single : X 3 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : X 5 THR OG1 : rot 180:sc= -0.302 USER MOD Single : X 7 THR OG1 : rot 180:sc= -1.01! USER MOD Single : X 8 SER OG : rot 180:sc= 0 USER MOD Single : X 10 TYR OH : rot 152:sc= 1.24 USER MOD Single : X 11 SER OG : rot -102:sc= -0.0648! USER MOD Single : X 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : X 13 LYS NZ :NH3+ -162:sc= -0.845 (180deg=-1.36) USER MOD Single : X 20 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : X 24 GLN : amide:sc= -12.3! C(o=-12!,f=-5.7!) USER MOD Single : X 27 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : X 28 ASN : amide:sc= -3.8! K(o=-3.8!,f=-1.4) USER MOD Single : X 29 THR OG1 : rot 49:sc= 0.0765 USER MOD ----------------------------------------------------------------- ATOM 1 N HIS X 1 42.737 13.998 -4.113 1.00 0.00 N ATOM 2 CA HIS X 1 43.674 14.469 -5.170 1.00 0.00 C ATOM 3 C HIS X 1 43.120 14.100 -6.541 1.00 0.00 C ATOM 4 O HIS X 1 43.364 14.794 -7.527 1.00 0.00 O ATOM 5 CB HIS X 1 45.041 13.814 -4.964 1.00 0.00 C ATOM 6 CG HIS X 1 45.739 14.463 -3.802 1.00 0.00 C ATOM 7 ND1 HIS X 1 46.604 15.533 -3.963 1.00 0.00 N ATOM 8 CD2 HIS X 1 45.710 14.204 -2.454 1.00 0.00 C ATOM 9 CE1 HIS X 1 47.056 15.877 -2.743 1.00 0.00 C ATOM 10 NE2 HIS X 1 46.543 15.099 -1.788 1.00 0.00 N ATOM 0 H1 HIS X 1 42.893 14.544 -3.242 1.00 0.00 H new ATOM 0 H2 HIS X 1 41.757 14.131 -4.434 1.00 0.00 H new ATOM 0 H3 HIS X 1 42.906 12.989 -3.924 1.00 0.00 H new ATOM 0 HA HIS X 1 43.783 15.552 -5.110 1.00 0.00 H new ATOM 0 HB2 HIS X 1 44.920 12.747 -4.779 1.00 0.00 H new ATOM 0 HB3 HIS X 1 45.644 13.915 -5.866 1.00 0.00 H new ATOM 0 HD2 HIS X 1 45.130 13.425 -1.982 1.00 0.00 H new ATOM 0 HE1 HIS X 1 47.749 16.684 -2.559 1.00 0.00 H new ATOM 0 HE2 HIS X 1 46.723 15.149 -0.785 1.00 0.00 H new HETATM 20 N AIB X 2 42.372 13.001 -6.596 1.00 0.00 N HETATM 21 CA AIB X 2 41.789 12.549 -7.853 1.00 0.00 C HETATM 22 C AIB X 2 41.237 13.730 -8.639 1.00 0.00 C HETATM 23 O AIB X 2 41.613 13.950 -9.790 1.00 0.00 O HETATM 24 CB1 AIB X 2 40.649 11.569 -7.571 1.00 0.00 C HETATM 25 CB2 AIB X 2 42.852 11.837 -8.690 1.00 0.00 C HETATM 0 H AIB X 2 42.157 12.412 -5.791 1.00 0.00 H new HETATM 0 HB11 AIB X 2 40.216 11.234 -8.513 1.00 0.00 H new HETATM 0 HB12 AIB X 2 41.035 10.710 -7.023 1.00 0.00 H new HETATM 0 HB13 AIB X 2 39.882 12.064 -6.975 1.00 0.00 H new HETATM 0 HB21 AIB X 2 42.411 11.501 -9.629 1.00 0.00 H new HETATM 0 HB22 AIB X 2 43.671 12.525 -8.900 1.00 0.00 H new HETATM 0 HB23 AIB X 2 43.233 10.977 -8.139 1.00 0.00 H new ATOM 33 N GLN X 3 40.336 14.480 -8.014 1.00 0.00 N ATOM 34 CA GLN X 3 39.729 15.628 -8.672 1.00 0.00 C ATOM 35 C GLN X 3 38.928 15.163 -9.883 1.00 0.00 C ATOM 36 O GLN X 3 37.698 15.167 -9.861 1.00 0.00 O ATOM 37 CB GLN X 3 40.811 16.616 -9.108 1.00 0.00 C ATOM 38 CG GLN X 3 40.185 17.993 -9.338 1.00 0.00 C ATOM 39 CD GLN X 3 41.260 18.992 -9.748 1.00 0.00 C ATOM 40 OE1 GLN X 3 41.447 19.252 -10.936 1.00 0.00 O ATOM 41 NE2 GLN X 3 41.981 19.575 -8.829 1.00 0.00 N ATOM 0 H GLN X 3 40.013 14.315 -7.061 1.00 0.00 H new ATOM 0 HA GLN X 3 39.060 16.127 -7.971 1.00 0.00 H new ATOM 0 HB2 GLN X 3 41.587 16.681 -8.346 1.00 0.00 H new ATOM 0 HB3 GLN X 3 41.291 16.266 -10.022 1.00 0.00 H new ATOM 0 HG2 GLN X 3 39.421 17.930 -10.113 1.00 0.00 H new ATOM 0 HG3 GLN X 3 39.689 18.333 -8.429 1.00 0.00 H new ATOM 0 HE21 GLN X 3 41.825 19.358 -7.845 1.00 0.00 H new ATOM 0 HE22 GLN X 3 42.701 20.247 -9.095 1.00 0.00 H new ATOM 50 N GLY X 4 39.631 14.742 -10.930 1.00 0.00 N ATOM 51 CA GLY X 4 38.961 14.253 -12.127 1.00 0.00 C ATOM 52 C GLY X 4 37.985 13.149 -11.746 1.00 0.00 C ATOM 53 O GLY X 4 37.011 12.887 -12.452 1.00 0.00 O ATOM 0 H GLY X 4 40.650 14.730 -10.973 1.00 0.00 H new ATOM 0 HA2 GLY X 4 38.431 15.068 -12.619 1.00 0.00 H new ATOM 0 HA3 GLY X 4 39.695 13.875 -12.839 1.00 0.00 H new ATOM 57 N THR X 5 38.258 12.515 -10.609 1.00 0.00 N ATOM 58 CA THR X 5 37.409 11.445 -10.105 1.00 0.00 C ATOM 59 C THR X 5 37.062 11.710 -8.643 1.00 0.00 C ATOM 60 O THR X 5 36.126 11.125 -8.098 1.00 0.00 O ATOM 61 CB THR X 5 38.116 10.094 -10.240 1.00 0.00 C ATOM 62 OG1 THR X 5 38.507 9.626 -8.957 1.00 0.00 O ATOM 63 CG2 THR X 5 39.353 10.249 -11.128 1.00 0.00 C ATOM 0 H THR X 5 39.063 12.726 -10.019 1.00 0.00 H new ATOM 0 HA THR X 5 36.492 11.416 -10.693 1.00 0.00 H new ATOM 0 HB THR X 5 37.433 9.375 -10.692 1.00 0.00 H new ATOM 0 HG1 THR X 5 38.957 8.760 -9.048 1.00 0.00 H new ATOM 0 HG21 THR X 5 39.855 9.286 -11.223 1.00 0.00 H new ATOM 0 HG22 THR X 5 39.051 10.600 -12.115 1.00 0.00 H new ATOM 0 HG23 THR X 5 40.035 10.971 -10.679 1.00 0.00 H new ATOM 71 N PHE X 6 37.826 12.604 -8.023 1.00 0.00 N ATOM 72 CA PHE X 6 37.608 12.963 -6.626 1.00 0.00 C ATOM 73 C PHE X 6 37.706 11.735 -5.725 1.00 0.00 C ATOM 74 O PHE X 6 37.077 10.708 -5.983 1.00 0.00 O ATOM 75 CB PHE X 6 36.236 13.620 -6.461 1.00 0.00 C ATOM 76 CG PHE X 6 36.407 15.081 -6.101 1.00 0.00 C ATOM 77 CD1 PHE X 6 37.117 15.441 -4.948 1.00 0.00 C ATOM 78 CD2 PHE X 6 35.851 16.075 -6.918 1.00 0.00 C ATOM 79 CE1 PHE X 6 37.273 16.791 -4.613 1.00 0.00 C ATOM 80 CE2 PHE X 6 36.007 17.425 -6.582 1.00 0.00 C ATOM 81 CZ PHE X 6 36.718 17.784 -5.430 1.00 0.00 C ATOM 0 H PHE X 6 38.603 13.094 -8.467 1.00 0.00 H new ATOM 0 HA PHE X 6 38.384 13.669 -6.331 1.00 0.00 H new ATOM 0 HB2 PHE X 6 35.665 13.528 -7.385 1.00 0.00 H new ATOM 0 HB3 PHE X 6 35.669 13.108 -5.684 1.00 0.00 H new ATOM 0 HD1 PHE X 6 37.544 14.676 -4.317 1.00 0.00 H new ATOM 0 HD2 PHE X 6 35.302 15.799 -7.807 1.00 0.00 H new ATOM 0 HE1 PHE X 6 37.821 17.067 -3.724 1.00 0.00 H new ATOM 0 HE2 PHE X 6 35.579 18.191 -7.212 1.00 0.00 H new ATOM 0 HZ PHE X 6 36.838 18.826 -5.172 1.00 0.00 H new ATOM 91 N THR X 7 38.509 11.847 -4.673 1.00 0.00 N ATOM 92 CA THR X 7 38.695 10.741 -3.740 1.00 0.00 C ATOM 93 C THR X 7 37.735 10.859 -2.559 1.00 0.00 C ATOM 94 O THR X 7 36.686 10.215 -2.533 1.00 0.00 O ATOM 95 CB THR X 7 40.136 10.730 -3.231 1.00 0.00 C ATOM 96 OG1 THR X 7 40.149 10.424 -1.845 1.00 0.00 O ATOM 97 CG2 THR X 7 40.763 12.104 -3.461 1.00 0.00 C ATOM 0 H THR X 7 39.039 12.688 -4.445 1.00 0.00 H new ATOM 0 HA THR X 7 38.485 9.809 -4.265 1.00 0.00 H new ATOM 0 HB THR X 7 40.708 9.975 -3.770 1.00 0.00 H new ATOM 0 HG1 THR X 7 41.074 10.416 -1.521 1.00 0.00 H new ATOM 0 HG21 THR X 7 41.791 12.100 -3.099 1.00 0.00 H new ATOM 0 HG22 THR X 7 40.754 12.334 -4.526 1.00 0.00 H new ATOM 0 HG23 THR X 7 40.192 12.860 -2.922 1.00 0.00 H new ATOM 105 N SER X 8 38.103 11.682 -1.583 1.00 0.00 N ATOM 106 CA SER X 8 37.271 11.874 -0.400 1.00 0.00 C ATOM 107 C SER X 8 35.809 12.064 -0.794 1.00 0.00 C ATOM 108 O SER X 8 34.946 11.279 -0.402 1.00 0.00 O ATOM 109 CB SER X 8 37.752 13.096 0.382 1.00 0.00 C ATOM 110 OG SER X 8 37.853 12.761 1.760 1.00 0.00 O ATOM 0 H SER X 8 38.967 12.224 -1.587 1.00 0.00 H new ATOM 0 HA SER X 8 37.353 10.985 0.225 1.00 0.00 H new ATOM 0 HB2 SER X 8 38.720 13.426 0.004 1.00 0.00 H new ATOM 0 HB3 SER X 8 37.057 13.925 0.247 1.00 0.00 H new ATOM 0 HG SER X 8 38.163 13.542 2.265 1.00 0.00 H new ATOM 116 N ASP X 9 35.542 13.110 -1.569 1.00 0.00 N ATOM 117 CA ASP X 9 34.180 13.395 -2.008 1.00 0.00 C ATOM 118 C ASP X 9 33.456 12.109 -2.393 1.00 0.00 C ATOM 119 O ASP X 9 32.273 11.940 -2.098 1.00 0.00 O ATOM 120 CB ASP X 9 34.210 14.343 -3.207 1.00 0.00 C ATOM 121 CG ASP X 9 34.010 15.781 -2.738 1.00 0.00 C ATOM 122 OD1 ASP X 9 32.923 16.085 -2.273 1.00 0.00 O ATOM 123 OD2 ASP X 9 34.945 16.556 -2.849 1.00 0.00 O ATOM 0 H ASP X 9 36.244 13.770 -1.904 1.00 0.00 H new ATOM 0 HA ASP X 9 33.644 13.864 -1.183 1.00 0.00 H new ATOM 0 HB2 ASP X 9 35.162 14.251 -3.730 1.00 0.00 H new ATOM 0 HB3 ASP X 9 33.429 14.071 -3.916 1.00 0.00 H new ATOM 128 N TYR X 10 34.172 11.206 -3.055 1.00 0.00 N ATOM 129 CA TYR X 10 33.585 9.940 -3.476 1.00 0.00 C ATOM 130 C TYR X 10 33.141 9.127 -2.261 1.00 0.00 C ATOM 131 O TYR X 10 33.963 8.523 -1.574 1.00 0.00 O ATOM 132 CB TYR X 10 34.602 9.136 -4.289 1.00 0.00 C ATOM 133 CG TYR X 10 33.931 8.563 -5.516 1.00 0.00 C ATOM 134 CD1 TYR X 10 32.711 7.888 -5.394 1.00 0.00 C ATOM 135 CD2 TYR X 10 34.531 8.705 -6.773 1.00 0.00 C ATOM 136 CE1 TYR X 10 32.088 7.356 -6.530 1.00 0.00 C ATOM 137 CE2 TYR X 10 33.908 8.173 -7.908 1.00 0.00 C ATOM 138 CZ TYR X 10 32.688 7.498 -7.787 1.00 0.00 C ATOM 139 OH TYR X 10 32.074 6.975 -8.907 1.00 0.00 O ATOM 0 H TYR X 10 35.152 11.326 -3.310 1.00 0.00 H new ATOM 0 HA TYR X 10 32.714 10.152 -4.096 1.00 0.00 H new ATOM 0 HB2 TYR X 10 35.435 9.775 -4.583 1.00 0.00 H new ATOM 0 HB3 TYR X 10 35.016 8.332 -3.680 1.00 0.00 H new ATOM 0 HD1 TYR X 10 32.250 7.777 -4.424 1.00 0.00 H new ATOM 0 HD2 TYR X 10 35.473 9.224 -6.867 1.00 0.00 H new ATOM 0 HE1 TYR X 10 31.146 6.837 -6.436 1.00 0.00 H new ATOM 0 HE2 TYR X 10 34.369 8.284 -8.878 1.00 0.00 H new ATOM 0 HH TYR X 10 32.326 7.502 -9.694 1.00 0.00 H new ATOM 149 N SER X 11 31.836 9.118 -2.005 1.00 0.00 N ATOM 150 CA SER X 11 31.299 8.375 -0.871 1.00 0.00 C ATOM 151 C SER X 11 29.875 8.825 -0.556 1.00 0.00 C ATOM 152 O SER X 11 29.002 8.004 -0.275 1.00 0.00 O ATOM 153 CB SER X 11 32.184 8.584 0.357 1.00 0.00 C ATOM 154 OG SER X 11 32.846 9.838 0.250 1.00 0.00 O ATOM 0 H SER X 11 31.138 9.611 -2.561 1.00 0.00 H new ATOM 0 HA SER X 11 31.283 7.317 -1.132 1.00 0.00 H new ATOM 0 HB2 SER X 11 31.580 8.555 1.264 1.00 0.00 H new ATOM 0 HB3 SER X 11 32.915 7.779 0.434 1.00 0.00 H new ATOM 0 HG SER X 11 33.774 9.695 -0.029 1.00 0.00 H new ATOM 160 N LYS X 12 29.649 10.134 -0.601 1.00 0.00 N ATOM 161 CA LYS X 12 28.326 10.680 -0.316 1.00 0.00 C ATOM 162 C LYS X 12 27.415 10.547 -1.533 1.00 0.00 C ATOM 163 O LYS X 12 26.323 11.113 -1.565 1.00 0.00 O ATOM 164 CB LYS X 12 28.443 12.155 0.074 1.00 0.00 C ATOM 165 CG LYS X 12 29.161 12.270 1.421 1.00 0.00 C ATOM 166 CD LYS X 12 29.146 13.730 1.884 1.00 0.00 C ATOM 167 CE LYS X 12 30.029 13.880 3.124 1.00 0.00 C ATOM 168 NZ LYS X 12 31.339 14.471 2.732 1.00 0.00 N ATOM 0 H LYS X 12 30.357 10.831 -0.830 1.00 0.00 H new ATOM 0 HA LYS X 12 27.893 10.117 0.511 1.00 0.00 H new ATOM 0 HB2 LYS X 12 28.993 12.702 -0.692 1.00 0.00 H new ATOM 0 HB3 LYS X 12 27.452 12.605 0.138 1.00 0.00 H new ATOM 0 HG2 LYS X 12 28.671 11.637 2.161 1.00 0.00 H new ATOM 0 HG3 LYS X 12 30.188 11.917 1.329 1.00 0.00 H new ATOM 0 HD2 LYS X 12 29.507 14.379 1.086 1.00 0.00 H new ATOM 0 HD3 LYS X 12 28.126 14.040 2.111 1.00 0.00 H new ATOM 0 HE2 LYS X 12 29.536 14.516 3.860 1.00 0.00 H new ATOM 0 HE3 LYS X 12 30.182 12.909 3.594 1.00 0.00 H new ATOM 0 HZ1 LYS X 12 31.940 14.573 3.575 1.00 0.00 H new ATOM 0 HZ2 LYS X 12 31.809 13.848 2.045 1.00 0.00 H new ATOM 0 HZ3 LYS X 12 31.184 15.405 2.302 1.00 0.00 H new ATOM 182 N LYS X 13 27.874 9.793 -2.529 1.00 0.00 N ATOM 183 CA LYS X 13 27.096 9.586 -3.746 1.00 0.00 C ATOM 184 C LYS X 13 26.551 8.163 -3.791 1.00 0.00 C ATOM 185 O LYS X 13 25.376 7.951 -4.085 1.00 0.00 O ATOM 186 CB LYS X 13 27.979 9.849 -4.972 1.00 0.00 C ATOM 187 CG LYS X 13 27.183 10.596 -6.054 1.00 0.00 C ATOM 188 CD LYS X 13 26.067 9.703 -6.609 1.00 0.00 C ATOM 189 CE LYS X 13 26.047 9.814 -8.135 1.00 0.00 C ATOM 190 NZ LYS X 13 27.287 9.289 -8.695 1.00 0.00 N ATOM 0 H LYS X 13 28.776 9.318 -2.517 1.00 0.00 H new ATOM 0 HA LYS X 13 26.255 10.280 -3.752 1.00 0.00 H new ATOM 0 HB2 LYS X 13 28.850 10.436 -4.682 1.00 0.00 H new ATOM 0 HB3 LYS X 13 28.350 8.905 -5.371 1.00 0.00 H new ATOM 0 HG2 LYS X 13 26.754 11.507 -5.636 1.00 0.00 H new ATOM 0 HG3 LYS X 13 27.850 10.899 -6.861 1.00 0.00 H new ATOM 0 HD2 LYS X 13 26.230 8.668 -6.310 1.00 0.00 H new ATOM 0 HD3 LYS X 13 25.104 10.006 -6.198 1.00 0.00 H new ATOM 0 HE2 LYS X 13 25.196 9.263 -8.536 1.00 0.00 H new ATOM 0 HE3 LYS X 13 25.919 10.856 -8.429 1.00 0.00 H new ATOM 0 HZ3 LYS X 13 27.402 9.635 -9.669 1.00 0.00 H new ATOM 202 N LEU X 14 27.407 7.191 -3.490 1.00 0.00 N ATOM 203 CA LEU X 14 26.977 5.798 -3.494 1.00 0.00 C ATOM 204 C LEU X 14 25.815 5.623 -2.529 1.00 0.00 C ATOM 205 O LEU X 14 24.856 4.906 -2.816 1.00 0.00 O ATOM 206 CB LEU X 14 28.124 4.866 -3.088 1.00 0.00 C ATOM 207 CG LEU X 14 29.378 5.677 -2.765 1.00 0.00 C ATOM 208 CD1 LEU X 14 30.456 4.742 -2.214 1.00 0.00 C ATOM 209 CD2 LEU X 14 29.892 6.344 -4.041 1.00 0.00 C ATOM 0 H LEU X 14 28.386 7.338 -3.244 1.00 0.00 H new ATOM 0 HA LEU X 14 26.664 5.538 -4.505 1.00 0.00 H new ATOM 0 HB2 LEU X 14 27.831 4.275 -2.220 1.00 0.00 H new ATOM 0 HB3 LEU X 14 28.334 4.164 -3.895 1.00 0.00 H new ATOM 0 HG LEU X 14 29.140 6.440 -2.024 1.00 0.00 H new ATOM 0 HD11 LEU X 14 31.353 5.317 -1.982 1.00 0.00 H new ATOM 0 HD12 LEU X 14 30.090 4.259 -1.308 1.00 0.00 H new ATOM 0 HD13 LEU X 14 30.694 3.983 -2.959 1.00 0.00 H new ATOM 0 HD21 LEU X 14 30.787 6.923 -3.814 1.00 0.00 H new ATOM 0 HD22 LEU X 14 30.133 5.579 -4.780 1.00 0.00 H new ATOM 0 HD23 LEU X 14 29.123 7.005 -4.441 1.00 0.00 H new ATOM 221 N ASP X 15 25.903 6.297 -1.386 1.00 0.00 N ATOM 222 CA ASP X 15 24.849 6.224 -0.386 1.00 0.00 C ATOM 223 C ASP X 15 23.651 7.043 -0.849 1.00 0.00 C ATOM 224 O ASP X 15 23.132 7.884 -0.115 1.00 0.00 O ATOM 225 CB ASP X 15 25.357 6.756 0.955 1.00 0.00 C ATOM 226 CG ASP X 15 25.528 8.269 0.881 1.00 0.00 C ATOM 227 OD1 ASP X 15 25.620 8.781 -0.222 1.00 0.00 O ATOM 228 OD2 ASP X 15 25.564 8.895 1.928 1.00 0.00 O ATOM 0 H ASP X 15 26.689 6.896 -1.132 1.00 0.00 H new ATOM 0 HA ASP X 15 24.549 5.184 -0.259 1.00 0.00 H new ATOM 0 HB2 ASP X 15 24.655 6.499 1.748 1.00 0.00 H new ATOM 0 HB3 ASP X 15 26.308 6.286 1.206 1.00 0.00 H new HETATM 233 N AIB X 16 23.232 6.786 -2.081 1.00 0.00 N HETATM 234 CA AIB X 16 22.103 7.489 -2.681 1.00 0.00 C HETATM 235 C AIB X 16 21.920 6.990 -4.107 1.00 0.00 C HETATM 236 O AIB X 16 20.801 6.753 -4.558 1.00 0.00 O HETATM 237 CB1 AIB X 16 20.821 7.214 -1.887 1.00 0.00 C HETATM 238 CB2 AIB X 16 22.373 8.994 -2.694 1.00 0.00 C HETATM 0 H AIB X 16 23.661 6.089 -2.690 1.00 0.00 H new HETATM 0 HB11 AIB X 16 19.987 7.745 -2.347 1.00 0.00 H new HETATM 0 HB12 AIB X 16 20.615 6.144 -1.889 1.00 0.00 H new HETATM 0 HB13 AIB X 16 20.948 7.557 -0.860 1.00 0.00 H new HETATM 0 HB21 AIB X 16 21.526 9.512 -3.143 1.00 0.00 H new HETATM 0 HB22 AIB X 16 22.514 9.347 -1.672 1.00 0.00 H new HETATM 0 HB23 AIB X 16 23.272 9.197 -3.275 1.00 0.00 H new ATOM 246 N ARG X 17 23.037 6.815 -4.804 1.00 0.00 N ATOM 247 CA ARG X 17 23.003 6.320 -6.171 1.00 0.00 C ATOM 248 C ARG X 17 23.151 4.803 -6.163 1.00 0.00 C ATOM 249 O ARG X 17 22.793 4.124 -7.124 1.00 0.00 O ATOM 250 CB ARG X 17 24.139 6.950 -6.973 1.00 0.00 C ATOM 251 CG ARG X 17 24.061 6.526 -8.447 1.00 0.00 C ATOM 252 CD ARG X 17 22.736 6.985 -9.072 1.00 0.00 C ATOM 253 NE ARG X 17 22.280 8.227 -8.454 1.00 0.00 N ATOM 254 CZ ARG X 17 20.991 8.552 -8.432 1.00 0.00 C ATOM 255 NH1 ARG X 17 20.106 7.762 -8.980 1.00 0.00 N ATOM 256 NH2 ARG X 17 20.609 9.664 -7.865 1.00 0.00 N ATOM 0 H ARG X 17 23.972 7.008 -4.445 1.00 0.00 H new ATOM 0 HA ARG X 17 22.052 6.586 -6.633 1.00 0.00 H new ATOM 0 HB2 ARG X 17 24.085 8.036 -6.898 1.00 0.00 H new ATOM 0 HB3 ARG X 17 25.099 6.649 -6.553 1.00 0.00 H new ATOM 0 HG2 ARG X 17 24.897 6.955 -8.999 1.00 0.00 H new ATOM 0 HG3 ARG X 17 24.150 5.442 -8.524 1.00 0.00 H new ATOM 0 HD2 ARG X 17 22.865 7.132 -10.144 1.00 0.00 H new ATOM 0 HD3 ARG X 17 21.980 6.210 -8.945 1.00 0.00 H new ATOM 0 HE ARG X 17 22.963 8.856 -8.032 1.00 0.00 H new ATOM 0 HH11 ARG X 17 20.404 6.894 -9.426 1.00 0.00 H new ATOM 0 HH12 ARG X 17 19.118 8.013 -8.962 1.00 0.00 H new ATOM 0 HH21 ARG X 17 21.299 10.283 -7.439 1.00 0.00 H new ATOM 0 HH22 ARG X 17 19.620 9.914 -7.848 1.00 0.00 H new ATOM 270 N ARG X 18 23.659 4.285 -5.048 1.00 0.00 N ATOM 271 CA ARG X 18 23.834 2.852 -4.882 1.00 0.00 C ATOM 272 C ARG X 18 22.958 2.405 -3.731 1.00 0.00 C ATOM 273 O ARG X 18 23.100 1.306 -3.196 1.00 0.00 O ATOM 274 CB ARG X 18 25.296 2.533 -4.572 1.00 0.00 C ATOM 275 CG ARG X 18 25.562 1.052 -4.839 1.00 0.00 C ATOM 276 CD ARG X 18 26.516 0.501 -3.778 1.00 0.00 C ATOM 277 NE ARG X 18 27.773 1.242 -3.796 1.00 0.00 N ATOM 278 CZ ARG X 18 28.747 0.922 -4.642 1.00 0.00 C ATOM 279 NH1 ARG X 18 28.589 -0.070 -5.475 1.00 0.00 N ATOM 280 NH2 ARG X 18 29.861 1.600 -4.639 1.00 0.00 N ATOM 0 H ARG X 18 23.956 4.841 -4.246 1.00 0.00 H new ATOM 0 HA ARG X 18 23.556 2.332 -5.798 1.00 0.00 H new ATOM 0 HB2 ARG X 18 25.952 3.148 -5.188 1.00 0.00 H new ATOM 0 HB3 ARG X 18 25.519 2.772 -3.532 1.00 0.00 H new ATOM 0 HG2 ARG X 18 24.625 0.496 -4.824 1.00 0.00 H new ATOM 0 HG3 ARG X 18 25.993 0.923 -5.832 1.00 0.00 H new ATOM 0 HD2 ARG X 18 26.057 0.574 -2.792 1.00 0.00 H new ATOM 0 HD3 ARG X 18 26.706 -0.556 -3.963 1.00 0.00 H new ATOM 0 HE ARG X 18 27.906 2.019 -3.148 1.00 0.00 H new ATOM 0 HH11 ARG X 18 27.718 -0.600 -5.477 1.00 0.00 H new ATOM 0 HH12 ARG X 18 29.337 -0.315 -6.124 1.00 0.00 H new ATOM 0 HH21 ARG X 18 29.984 2.375 -3.988 1.00 0.00 H new ATOM 0 HH22 ARG X 18 30.609 1.355 -5.288 1.00 0.00 H new ATOM 294 N ALA X 19 22.062 3.303 -3.349 1.00 0.00 N ATOM 295 CA ALA X 19 21.155 3.062 -2.248 1.00 0.00 C ATOM 296 C ALA X 19 19.716 3.326 -2.672 1.00 0.00 C ATOM 297 O ALA X 19 18.791 2.655 -2.215 1.00 0.00 O ATOM 298 CB ALA X 19 21.539 3.986 -1.099 1.00 0.00 C ATOM 0 H ALA X 19 21.947 4.214 -3.794 1.00 0.00 H new ATOM 0 HA ALA X 19 21.227 2.021 -1.934 1.00 0.00 H new ATOM 0 HB1 ALA X 19 20.866 3.820 -0.258 1.00 0.00 H new ATOM 0 HB2 ALA X 19 22.563 3.777 -0.791 1.00 0.00 H new ATOM 0 HB3 ALA X 19 21.463 5.023 -1.425 1.00 0.00 H new ATOM 304 N GLN X 20 19.530 4.307 -3.555 1.00 0.00 N ATOM 305 CA GLN X 20 18.189 4.636 -4.031 1.00 0.00 C ATOM 306 C GLN X 20 17.771 3.666 -5.128 1.00 0.00 C ATOM 307 O GLN X 20 16.584 3.412 -5.330 1.00 0.00 O ATOM 308 CB GLN X 20 18.150 6.071 -4.563 1.00 0.00 C ATOM 309 CG GLN X 20 16.703 6.473 -4.852 1.00 0.00 C ATOM 310 CD GLN X 20 16.577 6.968 -6.290 1.00 0.00 C ATOM 311 OE1 GLN X 20 16.833 8.139 -6.569 1.00 0.00 O ATOM 312 NE2 GLN X 20 16.192 6.139 -7.222 1.00 0.00 N ATOM 0 H GLN X 20 20.277 4.878 -3.949 1.00 0.00 H new ATOM 0 HA GLN X 20 17.493 4.551 -3.196 1.00 0.00 H new ATOM 0 HB2 GLN X 20 18.588 6.752 -3.833 1.00 0.00 H new ATOM 0 HB3 GLN X 20 18.748 6.149 -5.471 1.00 0.00 H new ATOM 0 HG2 GLN X 20 16.041 5.622 -4.692 1.00 0.00 H new ATOM 0 HG3 GLN X 20 16.389 7.255 -4.161 1.00 0.00 H new ATOM 0 HE21 GLN X 20 15.981 5.169 -6.987 1.00 0.00 H new ATOM 0 HE22 GLN X 20 16.102 6.461 -8.186 1.00 0.00 H new ATOM 321 N ASP X 21 18.755 3.114 -5.825 1.00 0.00 N ATOM 322 CA ASP X 21 18.480 2.157 -6.886 1.00 0.00 C ATOM 323 C ASP X 21 18.477 0.748 -6.306 1.00 0.00 C ATOM 324 O ASP X 21 18.165 -0.225 -6.993 1.00 0.00 O ATOM 325 CB ASP X 21 19.545 2.264 -7.980 1.00 0.00 C ATOM 326 CG ASP X 21 20.441 1.030 -7.956 1.00 0.00 C ATOM 327 OD1 ASP X 21 21.076 0.804 -6.939 1.00 0.00 O ATOM 328 OD2 ASP X 21 20.480 0.331 -8.954 1.00 0.00 O ATOM 0 H ASP X 21 19.745 3.311 -5.676 1.00 0.00 H new ATOM 0 HA ASP X 21 17.505 2.375 -7.322 1.00 0.00 H new ATOM 0 HB2 ASP X 21 19.068 2.359 -8.956 1.00 0.00 H new ATOM 0 HB3 ASP X 21 20.144 3.162 -7.830 1.00 0.00 H new ATOM 333 N PHE X 22 18.836 0.660 -5.029 1.00 0.00 N ATOM 334 CA PHE X 22 18.889 -0.612 -4.332 1.00 0.00 C ATOM 335 C PHE X 22 17.753 -0.725 -3.323 1.00 0.00 C ATOM 336 O PHE X 22 16.861 -1.557 -3.467 1.00 0.00 O ATOM 337 CB PHE X 22 20.221 -0.723 -3.600 1.00 0.00 C ATOM 338 CG PHE X 22 20.461 -2.163 -3.256 1.00 0.00 C ATOM 339 CD1 PHE X 22 20.681 -3.087 -4.277 1.00 0.00 C ATOM 340 CD2 PHE X 22 20.450 -2.576 -1.921 1.00 0.00 C ATOM 341 CE1 PHE X 22 20.892 -4.429 -3.969 1.00 0.00 C ATOM 342 CE2 PHE X 22 20.660 -3.921 -1.609 1.00 0.00 C ATOM 343 CZ PHE X 22 20.881 -4.851 -2.632 1.00 0.00 C ATOM 0 H PHE X 22 19.095 1.463 -4.456 1.00 0.00 H new ATOM 0 HA PHE X 22 18.788 -1.415 -5.062 1.00 0.00 H new ATOM 0 HB2 PHE X 22 21.029 -0.344 -4.226 1.00 0.00 H new ATOM 0 HB3 PHE X 22 20.207 -0.115 -2.695 1.00 0.00 H new ATOM 0 HD1 PHE X 22 20.688 -2.762 -5.307 1.00 0.00 H new ATOM 0 HD2 PHE X 22 20.280 -1.857 -1.133 1.00 0.00 H new ATOM 0 HE1 PHE X 22 21.064 -5.144 -4.760 1.00 0.00 H new ATOM 0 HE2 PHE X 22 20.652 -4.244 -0.578 1.00 0.00 H new ATOM 0 HZ PHE X 22 21.043 -5.891 -2.392 1.00 0.00 H new ATOM 353 N VAL X 23 17.797 0.116 -2.292 1.00 0.00 N ATOM 354 CA VAL X 23 16.770 0.097 -1.255 1.00 0.00 C ATOM 355 C VAL X 23 15.383 0.332 -1.843 1.00 0.00 C ATOM 356 O VAL X 23 14.395 0.392 -1.113 1.00 0.00 O ATOM 357 CB VAL X 23 17.063 1.176 -0.212 1.00 0.00 C ATOM 358 CG1 VAL X 23 15.978 1.155 0.868 1.00 0.00 C ATOM 359 CG2 VAL X 23 18.428 0.912 0.428 1.00 0.00 C ATOM 0 H VAL X 23 18.528 0.814 -2.153 1.00 0.00 H new ATOM 0 HA VAL X 23 16.786 -0.888 -0.788 1.00 0.00 H new ATOM 0 HB VAL X 23 17.072 2.153 -0.695 1.00 0.00 H new ATOM 0 HG11 VAL X 23 16.189 1.925 1.610 1.00 0.00 H new ATOM 0 HG12 VAL X 23 15.007 1.347 0.412 1.00 0.00 H new ATOM 0 HG13 VAL X 23 15.965 0.178 1.352 1.00 0.00 H new ATOM 0 HG21 VAL X 23 18.636 1.682 1.171 1.00 0.00 H new ATOM 0 HG22 VAL X 23 18.421 -0.066 0.910 1.00 0.00 H new ATOM 0 HG23 VAL X 23 19.200 0.932 -0.341 1.00 0.00 H new ATOM 369 N GLN X 24 15.310 0.472 -3.162 1.00 0.00 N ATOM 370 CA GLN X 24 14.032 0.711 -3.819 1.00 0.00 C ATOM 371 C GLN X 24 13.334 -0.606 -4.125 1.00 0.00 C ATOM 372 O GLN X 24 12.113 -0.650 -4.261 1.00 0.00 O ATOM 373 CB GLN X 24 14.247 1.509 -5.106 1.00 0.00 C ATOM 374 CG GLN X 24 13.876 2.978 -4.875 1.00 0.00 C ATOM 375 CD GLN X 24 14.584 3.524 -3.634 1.00 0.00 C ATOM 376 OE1 GLN X 24 14.160 4.533 -3.073 1.00 0.00 O ATOM 377 NE2 GLN X 24 15.642 2.914 -3.172 1.00 0.00 N ATOM 0 H GLN X 24 16.112 0.425 -3.791 1.00 0.00 H new ATOM 0 HA GLN X 24 13.397 1.288 -3.147 1.00 0.00 H new ATOM 0 HB2 GLN X 24 15.287 1.433 -5.422 1.00 0.00 H new ATOM 0 HB3 GLN X 24 13.638 1.093 -5.909 1.00 0.00 H new ATOM 0 HG2 GLN X 24 14.152 3.570 -5.748 1.00 0.00 H new ATOM 0 HG3 GLN X 24 12.797 3.071 -4.755 1.00 0.00 H new ATOM 0 HE21 GLN X 24 15.993 2.077 -3.638 1.00 0.00 H new ATOM 0 HE22 GLN X 24 16.118 3.274 -2.345 1.00 0.00 H new ATOM 386 N TRP X 25 14.105 -1.685 -4.194 1.00 0.00 N ATOM 387 CA TRP X 25 13.525 -2.994 -4.441 1.00 0.00 C ATOM 388 C TRP X 25 13.479 -3.752 -3.133 1.00 0.00 C ATOM 389 O TRP X 25 12.516 -4.462 -2.840 1.00 0.00 O ATOM 390 CB TRP X 25 14.366 -3.791 -5.417 1.00 0.00 C ATOM 391 CG TRP X 25 14.550 -5.137 -4.819 1.00 0.00 C ATOM 392 CD1 TRP X 25 13.735 -6.188 -5.012 1.00 0.00 C ATOM 393 CD2 TRP X 25 15.571 -5.568 -3.893 1.00 0.00 C ATOM 394 NE1 TRP X 25 14.216 -7.264 -4.278 1.00 0.00 N ATOM 395 CE2 TRP X 25 15.355 -6.923 -3.567 1.00 0.00 C ATOM 396 CE3 TRP X 25 16.662 -4.914 -3.324 1.00 0.00 C ATOM 397 CZ2 TRP X 25 16.209 -7.602 -2.693 1.00 0.00 C ATOM 398 CZ3 TRP X 25 17.517 -5.580 -2.454 1.00 0.00 C ATOM 399 CH2 TRP X 25 17.299 -6.926 -2.134 1.00 0.00 C ATOM 0 H TRP X 25 15.119 -1.678 -4.084 1.00 0.00 H new ATOM 0 HA TRP X 25 12.529 -2.858 -4.862 1.00 0.00 H new ATOM 0 HB2 TRP X 25 13.872 -3.862 -6.386 1.00 0.00 H new ATOM 0 HB3 TRP X 25 15.328 -3.307 -5.585 1.00 0.00 H new ATOM 0 HD1 TRP X 25 12.853 -6.195 -5.635 1.00 0.00 H new ATOM 0 HE1 TRP X 25 13.785 -8.188 -4.264 1.00 0.00 H new ATOM 0 HE3 TRP X 25 16.845 -3.877 -3.562 1.00 0.00 H new ATOM 0 HZ2 TRP X 25 16.029 -8.639 -2.451 1.00 0.00 H new ATOM 0 HZ3 TRP X 25 18.356 -5.056 -2.021 1.00 0.00 H new ATOM 0 HH2 TRP X 25 17.968 -7.439 -1.460 1.00 0.00 H new ATOM 410 N LEU X 26 14.540 -3.596 -2.349 1.00 0.00 N ATOM 411 CA LEU X 26 14.624 -4.271 -1.072 1.00 0.00 C ATOM 412 C LEU X 26 13.320 -4.087 -0.304 1.00 0.00 C ATOM 413 O LEU X 26 12.837 -5.009 0.352 1.00 0.00 O ATOM 414 CB LEU X 26 15.794 -3.718 -0.246 1.00 0.00 C ATOM 415 CG LEU X 26 16.000 -4.566 1.026 1.00 0.00 C ATOM 416 CD1 LEU X 26 16.765 -5.859 0.701 1.00 0.00 C ATOM 417 CD2 LEU X 26 16.806 -3.753 2.041 1.00 0.00 C ATOM 0 H LEU X 26 15.344 -3.012 -2.578 1.00 0.00 H new ATOM 0 HA LEU X 26 14.794 -5.333 -1.250 1.00 0.00 H new ATOM 0 HB2 LEU X 26 16.705 -3.722 -0.845 1.00 0.00 H new ATOM 0 HB3 LEU X 26 15.597 -2.682 0.028 1.00 0.00 H new ATOM 0 HG LEU X 26 15.024 -4.829 1.434 1.00 0.00 H new ATOM 0 HD11 LEU X 26 16.899 -6.441 1.613 1.00 0.00 H new ATOM 0 HD12 LEU X 26 16.199 -6.444 -0.024 1.00 0.00 H new ATOM 0 HD13 LEU X 26 17.740 -5.609 0.283 1.00 0.00 H new ATOM 0 HD21 LEU X 26 16.957 -4.345 2.944 1.00 0.00 H new ATOM 0 HD22 LEU X 26 17.774 -3.492 1.612 1.00 0.00 H new ATOM 0 HD23 LEU X 26 16.263 -2.842 2.291 1.00 0.00 H new ATOM 429 N MET X 27 12.759 -2.880 -0.388 1.00 0.00 N ATOM 430 CA MET X 27 11.514 -2.580 0.308 1.00 0.00 C ATOM 431 C MET X 27 10.313 -2.862 -0.592 1.00 0.00 C ATOM 432 O MET X 27 10.387 -3.690 -1.499 1.00 0.00 O ATOM 433 CB MET X 27 11.505 -1.112 0.748 1.00 0.00 C ATOM 434 CG MET X 27 11.447 -0.203 -0.482 1.00 0.00 C ATOM 435 SD MET X 27 9.790 0.510 -0.626 1.00 0.00 S ATOM 436 CE MET X 27 10.237 1.915 -1.677 1.00 0.00 C ATOM 0 H MET X 27 13.144 -2.104 -0.926 1.00 0.00 H new ATOM 0 HA MET X 27 11.444 -3.220 1.188 1.00 0.00 H new ATOM 0 HB2 MET X 27 10.647 -0.921 1.393 1.00 0.00 H new ATOM 0 HB3 MET X 27 12.399 -0.892 1.332 1.00 0.00 H new ATOM 0 HG2 MET X 27 12.190 0.590 -0.397 1.00 0.00 H new ATOM 0 HG3 MET X 27 11.689 -0.772 -1.380 1.00 0.00 H new ATOM 0 HE1 MET X 27 9.346 2.504 -1.895 1.00 0.00 H new ATOM 0 HE2 MET X 27 10.967 2.538 -1.160 1.00 0.00 H new ATOM 0 HE3 MET X 27 10.667 1.550 -2.609 1.00 0.00 H new ATOM 446 N ASN X 28 9.209 -2.168 -0.332 1.00 0.00 N ATOM 447 CA ASN X 28 7.998 -2.355 -1.123 1.00 0.00 C ATOM 448 C ASN X 28 7.564 -3.817 -1.103 1.00 0.00 C ATOM 449 O ASN X 28 7.021 -4.327 -2.082 1.00 0.00 O ATOM 450 CB ASN X 28 8.242 -1.914 -2.569 1.00 0.00 C ATOM 451 CG ASN X 28 6.949 -2.027 -3.372 1.00 0.00 C ATOM 452 OD1 ASN X 28 6.974 -1.954 -4.601 1.00 0.00 O ATOM 453 ND2 ASN X 28 5.817 -2.203 -2.747 1.00 0.00 N ATOM 0 H ASN X 28 9.128 -1.477 0.414 1.00 0.00 H new ATOM 0 HA ASN X 28 7.206 -1.746 -0.686 1.00 0.00 H new ATOM 0 HB2 ASN X 28 8.604 -0.886 -2.589 1.00 0.00 H new ATOM 0 HB3 ASN X 28 9.017 -2.533 -3.021 1.00 0.00 H new ATOM 0 HD21 ASN X 28 4.949 -2.281 -3.277 1.00 0.00 H new ATOM 0 HD22 ASN X 28 5.801 -2.263 -1.729 1.00 0.00 H new ATOM 460 N THR X 29 7.808 -4.485 0.019 1.00 0.00 N ATOM 461 CA THR X 29 7.439 -5.889 0.156 1.00 0.00 C ATOM 462 C THR X 29 6.891 -6.166 1.553 1.00 0.00 C ATOM 463 O THR X 29 7.643 -6.186 2.527 1.00 0.00 O ATOM 464 CB THR X 29 8.659 -6.777 -0.100 1.00 0.00 C ATOM 465 OG1 THR X 29 9.803 -6.193 0.505 1.00 0.00 O ATOM 466 CG2 THR X 29 8.888 -6.913 -1.606 1.00 0.00 C ATOM 0 H THR X 29 8.256 -4.081 0.841 1.00 0.00 H new ATOM 0 HA THR X 29 6.665 -6.114 -0.577 1.00 0.00 H new ATOM 0 HB THR X 29 8.486 -7.764 0.328 1.00 0.00 H new ATOM 0 HG1 THR X 29 9.596 -5.952 1.432 1.00 0.00 H new ATOM 0 HG21 THR X 29 9.757 -7.546 -1.786 1.00 0.00 H new ATOM 0 HG22 THR X 29 8.009 -7.363 -2.068 1.00 0.00 H new ATOM 0 HG23 THR X 29 9.061 -5.927 -2.038 1.00 0.00 H new HETATM 474 N NH2 X 30 5.613 -6.380 1.709 1.00 0.00 N TER 477 NH2 X 30 HETATM 478 N GGL X 101 32.778 11.579 -9.674 1.00 0.00 N HETATM 479 CA GGL X 101 31.951 10.386 -9.819 1.00 0.00 C HETATM 480 C GGL X 101 32.339 9.615 -11.078 1.00 0.00 C HETATM 481 O GGL X 101 32.875 8.528 -10.940 1.00 0.00 O HETATM 482 CB GGL X 101 30.475 10.781 -9.896 1.00 0.00 C HETATM 483 CG GGL X 101 29.617 9.707 -9.223 1.00 0.00 C HETATM 484 CD GGL X 101 28.143 10.084 -9.328 1.00 0.00 C HETATM 485 OE1 GGL X 101 27.797 11.112 -9.907 1.00 0.00 O HETATM 486 OXT GGL X 101 32.139 10.146 -12.158 1.00 0.00 O HETATM 0 HG3 GGL X 101 29.789 8.741 -9.697 1.00 0.00 H new HETATM 0 HG2 GGL X 101 29.902 9.604 -8.176 1.00 0.00 H new HETATM 0 HB3 GGL X 101 30.320 11.743 -9.407 1.00 0.00 H new HETATM 0 HB2 GGL X 101 30.175 10.901 -10.937 1.00 0.00 H new HETATM 0 HA GGL X 101 32.112 9.747 -8.951 1.00 0.00 H new HETATM 493 N GGL X 102 30.824 14.568 -11.030 1.00 0.00 N HETATM 494 CA GGL X 102 31.869 15.475 -11.490 1.00 0.00 C HETATM 495 C GGL X 102 31.877 15.555 -13.014 1.00 0.00 C HETATM 496 O GGL X 102 31.451 14.597 -13.639 1.00 0.00 O HETATM 497 CB GGL X 102 33.239 14.999 -10.997 1.00 0.00 C HETATM 498 CG GGL X 102 33.059 13.979 -9.871 1.00 0.00 C HETATM 499 CD GGL X 102 32.587 12.645 -10.443 1.00 0.00 C HETATM 500 OE1 GGL X 102 32.176 12.569 -11.601 1.00 0.00 O HETATM 501 OXT GGL X 102 32.337 16.558 -13.533 1.00 0.00 O HETATM 0 HG3 GGL X 102 34.001 13.843 -9.339 1.00 0.00 H new HETATM 0 HG2 GGL X 102 32.334 14.350 -9.146 1.00 0.00 H new HETATM 0 HB3 GGL X 102 33.796 14.551 -11.820 1.00 0.00 H new HETATM 0 HB2 GGL X 102 33.823 15.848 -10.641 1.00 0.00 H new HETATM 0 HA GGL X 102 31.663 16.465 -11.084 1.00 0.00 H new HETATM 508 C1 PLM X 103 29.747 15.025 -10.399 1.00 0.00 C HETATM 509 O2 PLM X 103 29.717 16.116 -9.829 1.00 0.00 O HETATM 510 C2 PLM X 103 28.558 14.072 -10.322 1.00 0.00 C HETATM 511 C3 PLM X 103 27.437 14.558 -11.243 1.00 0.00 C HETATM 512 C4 PLM X 103 26.373 13.467 -11.369 1.00 0.00 C HETATM 513 C5 PLM X 103 26.708 12.559 -12.555 1.00 0.00 C HETATM 514 C6 PLM X 103 25.652 11.456 -12.670 1.00 0.00 C HETATM 515 C7 PLM X 103 26.244 10.257 -13.415 1.00 0.00 C HETATM 516 C8 PLM X 103 26.900 9.304 -12.414 1.00 0.00 C HETATM 517 C9 PLM X 103 27.509 8.111 -13.162 1.00 0.00 C HETATM 518 CA PLM X 103 27.293 6.819 -12.364 1.00 0.00 C HETATM 519 CB PLM X 103 28.066 6.887 -11.043 1.00 0.00 C HETATM 520 CC PLM X 103 27.727 5.660 -10.193 1.00 0.00 C HETATM 521 CD PLM X 103 28.748 5.519 -9.056 1.00 0.00 C HETATM 522 CE PLM X 103 28.032 5.206 -7.734 1.00 0.00 C HETATM 523 CF PLM X 103 27.361 3.832 -7.816 1.00 0.00 C HETATM 524 CG PLM X 103 28.172 2.819 -7.006 1.00 0.00 C HETATM 0 HG3 PLM X 103 29.182 2.754 -7.411 1.00 0.00 H new HETATM 0 HG2 PLM X 103 28.218 3.139 -5.965 1.00 0.00 H new HETATM 0 HG1 PLM X 103 27.695 1.841 -7.064 1.00 0.00 H new HETATM 0 HF2 PLM X 103 26.343 3.889 -7.432 1.00 0.00 H new HETATM 0 HF1 PLM X 103 27.292 3.511 -8.855 1.00 0.00 H new HETATM 0 HE2 PLM X 103 28.746 5.223 -6.911 1.00 0.00 H new HETATM 0 HE1 PLM X 103 27.286 5.973 -7.524 1.00 0.00 H new HETATM 0 HD2 PLM X 103 29.457 4.725 -9.291 1.00 0.00 H new HETATM 0 HD1 PLM X 103 29.322 6.440 -8.957 1.00 0.00 H new HETATM 0 HC2 PLM X 103 26.722 5.757 -9.782 1.00 0.00 H new HETATM 0 HC1 PLM X 103 27.733 4.763 -10.813 1.00 0.00 H new HETATM 0 HB2 PLM X 103 29.138 6.924 -11.237 1.00 0.00 H new HETATM 0 HB1 PLM X 103 27.808 7.799 -10.504 1.00 0.00 H new HETATM 0 HA2 PLM X 103 26.231 6.676 -12.167 1.00 0.00 H new HETATM 0 HA1 PLM X 103 27.627 5.961 -12.947 1.00 0.00 H new HETATM 0 H92 PLM X 103 27.052 8.019 -14.148 1.00 0.00 H new HETATM 0 H91 PLM X 103 28.575 8.276 -13.319 1.00 0.00 H new HETATM 0 H82 PLM X 103 27.674 9.827 -11.852 1.00 0.00 H new HETATM 0 H81 PLM X 103 26.162 8.955 -11.692 1.00 0.00 H new HETATM 0 H72 PLM X 103 25.462 9.737 -13.968 1.00 0.00 H new HETATM 0 H71 PLM X 103 26.979 10.596 -14.145 1.00 0.00 H new HETATM 0 H62 PLM X 103 25.319 11.152 -11.678 1.00 0.00 H new HETATM 0 H61 PLM X 103 24.776 11.830 -13.200 1.00 0.00 H new HETATM 0 H52 PLM X 103 26.741 13.142 -13.475 1.00 0.00 H new HETATM 0 H51 PLM X 103 27.696 12.118 -12.421 1.00 0.00 H new HETATM 0 H42 PLM X 103 26.327 12.881 -10.451 1.00 0.00 H new HETATM 0 H41 PLM X 103 25.390 13.917 -11.509 1.00 0.00 H new HETATM 0 H32 PLM X 103 26.993 15.470 -10.843 1.00 0.00 H new HETATM 0 H31 PLM X 103 27.840 14.804 -12.226 1.00 0.00 H new HETATM 0 H22 PLM X 103 28.867 13.068 -10.611 1.00 0.00 H new HETATM 0 H21 PLM X 103 28.196 14.011 -9.296 1.00 0.00 H new