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 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 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 H : X 102 GGL N : X 103 PLM C1 :(H bumps) USER MOD Set 1.1: X 10 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: X 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 2.1: X 7 THR OG1 : rot 180:sc= -0.0654 USER MOD Set 2.2: X 8 SER OG : rot 180:sc= 0.128 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= -2.36 K(o=-2.4,f=-3.6!) USER MOD Single : X 5 THR OG1 : rot -51:sc= 1.16 USER MOD Single : X 11 SER OG : rot 180:sc= 0 USER MOD Single : X 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : X 20 GLN : amide:sc= 0 K(o=0,f=-1.1!) USER MOD Single : X 24 GLN :FLIP amide:sc= -7.42! C(o=-15!,f=-7.4!) USER MOD Single : X 27 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : X 28 ASN :FLIP amide:sc= -0.0699 F(o=-1.9!,f=-0.07) USER MOD Single : X 29 THR OG1 : rot 65:sc= 0.629 USER MOD ----------------------------------------------------------------- ATOM 1 N HIS X 1 40.712 22.266 -11.365 1.00 0.00 N ATOM 2 CA HIS X 1 41.047 20.999 -10.657 1.00 0.00 C ATOM 3 C HIS X 1 39.850 20.553 -9.823 1.00 0.00 C ATOM 4 O HIS X 1 39.248 21.355 -9.107 1.00 0.00 O ATOM 5 CB HIS X 1 42.258 21.229 -9.751 1.00 0.00 C ATOM 6 CG HIS X 1 43.393 20.349 -10.198 1.00 0.00 C ATOM 7 ND1 HIS X 1 43.721 19.174 -9.542 1.00 0.00 N ATOM 8 CD2 HIS X 1 44.285 20.461 -11.236 1.00 0.00 C ATOM 9 CE1 HIS X 1 44.770 18.630 -10.185 1.00 0.00 C ATOM 10 NE2 HIS X 1 45.155 19.376 -11.225 1.00 0.00 N ATOM 0 H1 HIS X 1 41.527 22.572 -11.934 1.00 0.00 H new ATOM 0 H2 HIS X 1 39.894 22.110 -11.988 1.00 0.00 H new ATOM 0 H3 HIS X 1 40.481 23.002 -10.668 1.00 0.00 H new ATOM 0 HA HIS X 1 41.286 20.223 -11.384 1.00 0.00 H new ATOM 0 HB2 HIS X 1 42.559 22.276 -9.788 1.00 0.00 H new ATOM 0 HB3 HIS X 1 41.998 21.008 -8.716 1.00 0.00 H new ATOM 0 HD2 HIS X 1 44.308 21.269 -11.952 1.00 0.00 H new ATOM 0 HE1 HIS X 1 45.243 17.703 -9.896 1.00 0.00 H new ATOM 0 HE2 HIS X 1 45.922 19.190 -11.871 1.00 0.00 H new HETATM 20 N AIB X 2 39.510 19.273 -9.921 1.00 0.00 N HETATM 21 CA AIB X 2 38.382 18.732 -9.171 1.00 0.00 C HETATM 22 C AIB X 2 37.091 19.435 -9.576 1.00 0.00 C HETATM 23 O AIB X 2 36.997 20.661 -9.518 1.00 0.00 O HETATM 24 CB1 AIB X 2 38.617 18.936 -7.670 1.00 0.00 C HETATM 25 CB2 AIB X 2 38.250 17.234 -9.448 1.00 0.00 C HETATM 0 H AIB X 2 39.995 18.594 -10.508 1.00 0.00 H new HETATM 0 HB11 AIB X 2 37.773 18.531 -7.111 1.00 0.00 H new HETATM 0 HB12 AIB X 2 39.530 18.421 -7.371 1.00 0.00 H new HETATM 0 HB13 AIB X 2 38.715 20.001 -7.458 1.00 0.00 H new HETATM 0 HB21 AIB X 2 37.406 16.833 -8.886 1.00 0.00 H new HETATM 0 HB22 AIB X 2 38.085 17.074 -10.514 1.00 0.00 H new HETATM 0 HB23 AIB X 2 39.164 16.725 -9.142 1.00 0.00 H new ATOM 33 N GLN X 3 36.094 18.652 -9.979 1.00 0.00 N ATOM 34 CA GLN X 3 34.811 19.217 -10.379 1.00 0.00 C ATOM 35 C GLN X 3 34.057 19.708 -9.148 1.00 0.00 C ATOM 36 O GLN X 3 32.862 19.456 -8.989 1.00 0.00 O ATOM 37 CB GLN X 3 33.985 18.168 -11.135 1.00 0.00 C ATOM 38 CG GLN X 3 33.210 18.850 -12.264 1.00 0.00 C ATOM 39 CD GLN X 3 32.455 20.058 -11.722 1.00 0.00 C ATOM 40 OE1 GLN X 3 31.528 19.906 -10.924 1.00 0.00 O ATOM 41 NE2 GLN X 3 32.795 21.257 -12.108 1.00 0.00 N ATOM 0 H GLN X 3 36.149 17.635 -10.037 1.00 0.00 H new ATOM 0 HA GLN X 3 34.984 20.063 -11.044 1.00 0.00 H new ATOM 0 HB2 GLN X 3 34.640 17.398 -11.542 1.00 0.00 H new ATOM 0 HB3 GLN X 3 33.295 17.672 -10.453 1.00 0.00 H new ATOM 0 HG2 GLN X 3 33.897 19.163 -13.050 1.00 0.00 H new ATOM 0 HG3 GLN X 3 32.510 18.145 -12.714 1.00 0.00 H new ATOM 0 HE21 GLN X 3 33.562 21.382 -12.768 1.00 0.00 H new ATOM 0 HE22 GLN X 3 32.294 22.070 -11.749 1.00 0.00 H new ATOM 50 N GLY X 4 34.779 20.405 -8.276 1.00 0.00 N ATOM 51 CA GLY X 4 34.193 20.922 -7.049 1.00 0.00 C ATOM 52 C GLY X 4 34.375 19.912 -5.927 1.00 0.00 C ATOM 53 O GLY X 4 33.420 19.551 -5.240 1.00 0.00 O ATOM 0 H GLY X 4 35.768 20.623 -8.398 1.00 0.00 H new ATOM 0 HA2 GLY X 4 34.664 21.867 -6.780 1.00 0.00 H new ATOM 0 HA3 GLY X 4 33.133 21.126 -7.199 1.00 0.00 H new ATOM 57 N THR X 5 35.611 19.440 -5.761 1.00 0.00 N ATOM 58 CA THR X 5 35.901 18.450 -4.732 1.00 0.00 C ATOM 59 C THR X 5 34.943 17.285 -4.883 1.00 0.00 C ATOM 60 O THR X 5 34.795 16.454 -3.988 1.00 0.00 O ATOM 61 CB THR X 5 35.752 19.069 -3.342 1.00 0.00 C ATOM 62 OG1 THR X 5 34.435 18.838 -2.861 1.00 0.00 O ATOM 63 CG2 THR X 5 36.010 20.571 -3.425 1.00 0.00 C ATOM 0 H THR X 5 36.416 19.725 -6.319 1.00 0.00 H new ATOM 0 HA THR X 5 36.927 18.101 -4.846 1.00 0.00 H new ATOM 0 HB THR X 5 36.472 18.615 -2.661 1.00 0.00 H new ATOM 0 HG1 THR X 5 33.785 19.123 -3.537 1.00 0.00 H new ATOM 0 HG21 THR X 5 35.904 21.014 -2.435 1.00 0.00 H new ATOM 0 HG22 THR X 5 37.020 20.747 -3.795 1.00 0.00 H new ATOM 0 HG23 THR X 5 35.290 21.027 -4.105 1.00 0.00 H new ATOM 71 N PHE X 6 34.287 17.247 -6.035 1.00 0.00 N ATOM 72 CA PHE X 6 33.325 16.204 -6.333 1.00 0.00 C ATOM 73 C PHE X 6 33.923 14.825 -6.068 1.00 0.00 C ATOM 74 O PHE X 6 33.214 13.820 -6.063 1.00 0.00 O ATOM 75 CB PHE X 6 32.890 16.318 -7.797 1.00 0.00 C ATOM 76 CG PHE X 6 33.511 15.209 -8.609 1.00 0.00 C ATOM 77 CD1 PHE X 6 32.899 13.950 -8.660 1.00 0.00 C ATOM 78 CD2 PHE X 6 34.697 15.439 -9.317 1.00 0.00 C ATOM 79 CE1 PHE X 6 33.475 12.922 -9.417 1.00 0.00 C ATOM 80 CE2 PHE X 6 35.271 14.412 -10.075 1.00 0.00 C ATOM 81 CZ PHE X 6 34.660 13.153 -10.125 1.00 0.00 C ATOM 0 H PHE X 6 34.407 17.933 -6.780 1.00 0.00 H new ATOM 0 HA PHE X 6 32.458 16.327 -5.684 1.00 0.00 H new ATOM 0 HB2 PHE X 6 31.803 16.266 -7.867 1.00 0.00 H new ATOM 0 HB3 PHE X 6 33.189 17.286 -8.199 1.00 0.00 H new ATOM 0 HD1 PHE X 6 31.983 13.772 -8.116 1.00 0.00 H new ATOM 0 HD2 PHE X 6 35.169 16.410 -9.278 1.00 0.00 H new ATOM 0 HE1 PHE X 6 33.005 11.951 -9.454 1.00 0.00 H new ATOM 0 HE2 PHE X 6 36.185 14.591 -10.621 1.00 0.00 H new ATOM 0 HZ PHE X 6 35.103 12.360 -10.710 1.00 0.00 H new ATOM 91 N THR X 7 35.233 14.787 -5.841 1.00 0.00 N ATOM 92 CA THR X 7 35.915 13.525 -5.570 1.00 0.00 C ATOM 93 C THR X 7 35.763 13.139 -4.102 1.00 0.00 C ATOM 94 O THR X 7 35.315 12.038 -3.785 1.00 0.00 O ATOM 95 CB THR X 7 37.402 13.650 -5.914 1.00 0.00 C ATOM 96 OG1 THR X 7 37.934 14.813 -5.293 1.00 0.00 O ATOM 97 CG2 THR X 7 37.571 13.757 -7.431 1.00 0.00 C ATOM 0 H THR X 7 35.839 15.607 -5.839 1.00 0.00 H new ATOM 0 HA THR X 7 35.463 12.749 -6.188 1.00 0.00 H new ATOM 0 HB THR X 7 37.933 12.769 -5.554 1.00 0.00 H new ATOM 0 HG1 THR X 7 38.886 14.894 -5.511 1.00 0.00 H new ATOM 0 HG21 THR X 7 38.630 13.846 -7.674 1.00 0.00 H new ATOM 0 HG22 THR X 7 37.163 12.865 -7.906 1.00 0.00 H new ATOM 0 HG23 THR X 7 37.040 14.637 -7.795 1.00 0.00 H new ATOM 105 N SER X 8 36.141 14.052 -3.213 1.00 0.00 N ATOM 106 CA SER X 8 36.042 13.794 -1.781 1.00 0.00 C ATOM 107 C SER X 8 34.587 13.839 -1.327 1.00 0.00 C ATOM 108 O SER X 8 34.257 13.405 -0.224 1.00 0.00 O ATOM 109 CB SER X 8 36.851 14.836 -1.007 1.00 0.00 C ATOM 110 OG SER X 8 37.663 15.568 -1.915 1.00 0.00 O ATOM 0 H SER X 8 36.515 14.969 -3.456 1.00 0.00 H new ATOM 0 HA SER X 8 36.442 12.800 -1.582 1.00 0.00 H new ATOM 0 HB2 SER X 8 36.181 15.511 -0.474 1.00 0.00 H new ATOM 0 HB3 SER X 8 37.473 14.347 -0.257 1.00 0.00 H new ATOM 0 HG SER X 8 38.182 16.238 -1.423 1.00 0.00 H new ATOM 116 N ASP X 9 33.719 14.366 -2.187 1.00 0.00 N ATOM 117 CA ASP X 9 32.301 14.462 -1.863 1.00 0.00 C ATOM 118 C ASP X 9 31.513 13.365 -2.571 1.00 0.00 C ATOM 119 O ASP X 9 30.312 13.500 -2.802 1.00 0.00 O ATOM 120 CB ASP X 9 31.762 15.831 -2.282 1.00 0.00 C ATOM 121 CG ASP X 9 30.647 16.264 -1.335 1.00 0.00 C ATOM 122 OD1 ASP X 9 30.942 16.494 -0.173 1.00 0.00 O ATOM 123 OD2 ASP X 9 29.517 16.358 -1.784 1.00 0.00 O ATOM 0 H ASP X 9 33.971 14.730 -3.106 1.00 0.00 H new ATOM 0 HA ASP X 9 32.185 14.339 -0.786 1.00 0.00 H new ATOM 0 HB2 ASP X 9 32.566 16.567 -2.271 1.00 0.00 H new ATOM 0 HB3 ASP X 9 31.386 15.786 -3.304 1.00 0.00 H new ATOM 128 N TYR X 10 32.198 12.277 -2.914 1.00 0.00 N ATOM 129 CA TYR X 10 31.549 11.163 -3.594 1.00 0.00 C ATOM 130 C TYR X 10 30.959 10.187 -2.582 1.00 0.00 C ATOM 131 O TYR X 10 30.108 9.364 -2.922 1.00 0.00 O ATOM 132 CB TYR X 10 32.557 10.433 -4.484 1.00 0.00 C ATOM 133 CG TYR X 10 31.873 9.978 -5.750 1.00 0.00 C ATOM 134 CD1 TYR X 10 31.663 10.885 -6.795 1.00 0.00 C ATOM 135 CD2 TYR X 10 31.447 8.651 -5.879 1.00 0.00 C ATOM 136 CE1 TYR X 10 31.029 10.466 -7.970 1.00 0.00 C ATOM 137 CE2 TYR X 10 30.811 8.231 -7.054 1.00 0.00 C ATOM 138 CZ TYR X 10 30.602 9.138 -8.099 1.00 0.00 C ATOM 139 OH TYR X 10 29.976 8.724 -9.257 1.00 0.00 O ATOM 0 H TYR X 10 33.193 12.145 -2.734 1.00 0.00 H new ATOM 0 HA TYR X 10 30.743 11.560 -4.211 1.00 0.00 H new ATOM 0 HB2 TYR X 10 33.390 11.093 -4.725 1.00 0.00 H new ATOM 0 HB3 TYR X 10 32.972 9.576 -3.954 1.00 0.00 H new ATOM 0 HD1 TYR X 10 31.991 11.909 -6.694 1.00 0.00 H new ATOM 0 HD2 TYR X 10 31.609 7.951 -5.073 1.00 0.00 H new ATOM 0 HE1 TYR X 10 30.869 11.166 -8.777 1.00 0.00 H new ATOM 0 HE2 TYR X 10 30.482 7.207 -7.154 1.00 0.00 H new ATOM 0 HH TYR X 10 29.745 7.774 -9.183 1.00 0.00 H new ATOM 149 N SER X 11 31.417 10.282 -1.339 1.00 0.00 N ATOM 150 CA SER X 11 30.928 9.402 -0.285 1.00 0.00 C ATOM 151 C SER X 11 29.406 9.472 -0.194 1.00 0.00 C ATOM 152 O SER X 11 28.782 8.698 0.532 1.00 0.00 O ATOM 153 CB SER X 11 31.538 9.804 1.058 1.00 0.00 C ATOM 154 OG SER X 11 31.010 11.061 1.456 1.00 0.00 O ATOM 0 H SER X 11 32.122 10.955 -1.038 1.00 0.00 H new ATOM 0 HA SER X 11 31.222 8.380 -0.526 1.00 0.00 H new ATOM 0 HB2 SER X 11 31.316 9.048 1.812 1.00 0.00 H new ATOM 0 HB3 SER X 11 32.623 9.862 0.975 1.00 0.00 H new ATOM 0 HG SER X 11 31.398 11.321 2.318 1.00 0.00 H new ATOM 160 N LYS X 12 28.816 10.403 -0.937 1.00 0.00 N ATOM 161 CA LYS X 12 27.367 10.564 -0.933 1.00 0.00 C ATOM 162 C LYS X 12 26.748 9.878 -2.147 1.00 0.00 C ATOM 163 O LYS X 12 25.668 9.293 -2.058 1.00 0.00 O ATOM 164 CB LYS X 12 27.006 12.050 -0.945 1.00 0.00 C ATOM 165 CG LYS X 12 27.449 12.695 0.369 1.00 0.00 C ATOM 166 CD LYS X 12 26.217 13.049 1.206 1.00 0.00 C ATOM 167 CE LYS X 12 26.660 13.699 2.517 1.00 0.00 C ATOM 168 NZ LYS X 12 26.879 15.157 2.297 1.00 0.00 N ATOM 0 H LYS X 12 29.315 11.053 -1.545 1.00 0.00 H new ATOM 0 HA LYS X 12 26.972 10.102 -0.028 1.00 0.00 H new ATOM 0 HB2 LYS X 12 27.490 12.546 -1.787 1.00 0.00 H new ATOM 0 HB3 LYS X 12 25.931 12.173 -1.078 1.00 0.00 H new ATOM 0 HG2 LYS X 12 28.094 12.012 0.922 1.00 0.00 H new ATOM 0 HG3 LYS X 12 28.034 13.592 0.167 1.00 0.00 H new ATOM 0 HD2 LYS X 12 25.570 13.729 0.651 1.00 0.00 H new ATOM 0 HD3 LYS X 12 25.634 12.151 1.412 1.00 0.00 H new ATOM 0 HE2 LYS X 12 25.903 13.546 3.286 1.00 0.00 H new ATOM 0 HE3 LYS X 12 27.577 13.232 2.875 1.00 0.00 H new ATOM 0 HZ1 LYS X 12 27.180 15.601 3.188 1.00 0.00 H new ATOM 0 HZ2 LYS X 12 27.616 15.292 1.576 1.00 0.00 H new ATOM 0 HZ3 LYS X 12 25.993 15.596 1.974 1.00 0.00 H new ATOM 182 N LYS X 13 27.438 9.956 -3.281 1.00 0.00 N ATOM 183 CA LYS X 13 26.946 9.337 -4.506 1.00 0.00 C ATOM 184 C LYS X 13 26.411 7.937 -4.221 1.00 0.00 C ATOM 185 O LYS X 13 25.201 7.739 -4.116 1.00 0.00 O ATOM 186 CB LYS X 13 28.072 9.266 -5.543 1.00 0.00 C ATOM 187 CG LYS X 13 27.502 8.850 -6.902 1.00 0.00 C ATOM 188 CD LYS X 13 27.400 10.073 -7.814 1.00 0.00 C ATOM 189 CE LYS X 13 26.835 9.651 -9.171 1.00 0.00 C ATOM 190 NZ LYS X 13 27.631 10.226 -10.250 1.00 0.00 N ATOM 0 H LYS X 13 28.332 10.438 -3.377 1.00 0.00 H new ATOM 0 HA LYS X 13 26.132 9.945 -4.901 1.00 0.00 H new ATOM 0 HB2 LYS X 13 28.564 10.235 -5.626 1.00 0.00 H new ATOM 0 HB3 LYS X 13 28.829 8.551 -5.222 1.00 0.00 H new ATOM 0 HG2 LYS X 13 28.141 8.095 -7.360 1.00 0.00 H new ATOM 0 HG3 LYS X 13 26.519 8.398 -6.772 1.00 0.00 H new ATOM 0 HD2 LYS X 13 26.757 10.827 -7.359 1.00 0.00 H new ATOM 0 HD3 LYS X 13 28.382 10.527 -7.942 1.00 0.00 H new ATOM 0 HE2 LYS X 13 26.834 8.564 -9.250 1.00 0.00 H new ATOM 0 HE3 LYS X 13 25.799 9.978 -9.259 1.00 0.00 H new ATOM 0 HZ3 LYS X 13 27.237 9.932 -11.167 1.00 0.00 H new ATOM 202 N LEU X 14 27.319 6.971 -4.103 1.00 0.00 N ATOM 203 CA LEU X 14 26.916 5.593 -3.833 1.00 0.00 C ATOM 204 C LEU X 14 25.802 5.569 -2.797 1.00 0.00 C ATOM 205 O LEU X 14 24.799 4.874 -2.965 1.00 0.00 O ATOM 206 CB LEU X 14 28.095 4.749 -3.325 1.00 0.00 C ATOM 207 CG LEU X 14 29.440 5.419 -3.639 1.00 0.00 C ATOM 208 CD1 LEU X 14 30.567 4.599 -3.007 1.00 0.00 C ATOM 209 CD2 LEU X 14 29.654 5.474 -5.154 1.00 0.00 C ATOM 0 H LEU X 14 28.325 7.113 -4.189 1.00 0.00 H new ATOM 0 HA LEU X 14 26.563 5.164 -4.771 1.00 0.00 H new ATOM 0 HB2 LEU X 14 28.002 4.602 -2.249 1.00 0.00 H new ATOM 0 HB3 LEU X 14 28.062 3.761 -3.785 1.00 0.00 H new ATOM 0 HG LEU X 14 29.440 6.432 -3.237 1.00 0.00 H new ATOM 0 HD11 LEU X 14 31.526 5.069 -3.226 1.00 0.00 H new ATOM 0 HD12 LEU X 14 30.423 4.554 -1.927 1.00 0.00 H new ATOM 0 HD13 LEU X 14 30.556 3.589 -3.417 1.00 0.00 H new ATOM 0 HD21 LEU X 14 30.610 5.951 -5.369 1.00 0.00 H new ATOM 0 HD22 LEU X 14 29.654 4.462 -5.558 1.00 0.00 H new ATOM 0 HD23 LEU X 14 28.850 6.049 -5.614 1.00 0.00 H new ATOM 221 N ASP X 15 25.979 6.336 -1.728 1.00 0.00 N ATOM 222 CA ASP X 15 24.975 6.399 -0.674 1.00 0.00 C ATOM 223 C ASP X 15 23.775 7.211 -1.150 1.00 0.00 C ATOM 224 O ASP X 15 23.278 8.084 -0.438 1.00 0.00 O ATOM 225 CB ASP X 15 25.567 7.040 0.583 1.00 0.00 C ATOM 226 CG ASP X 15 24.638 6.811 1.769 1.00 0.00 C ATOM 227 OD1 ASP X 15 24.097 5.723 1.873 1.00 0.00 O ATOM 228 OD2 ASP X 15 24.481 7.728 2.559 1.00 0.00 O ATOM 0 H ASP X 15 26.801 6.918 -1.569 1.00 0.00 H new ATOM 0 HA ASP X 15 24.652 5.386 -0.435 1.00 0.00 H new ATOM 0 HB2 ASP X 15 26.548 6.614 0.791 1.00 0.00 H new ATOM 0 HB3 ASP X 15 25.711 8.109 0.424 1.00 0.00 H new HETATM 233 N AIB X 16 23.328 6.914 -2.365 1.00 0.00 N HETATM 234 CA AIB X 16 22.191 7.606 -2.963 1.00 0.00 C HETATM 235 C AIB X 16 21.972 7.082 -4.375 1.00 0.00 C HETATM 236 O AIB X 16 20.865 7.136 -4.908 1.00 0.00 O HETATM 237 CB1 AIB X 16 20.931 7.351 -2.133 1.00 0.00 C HETATM 238 CB2 AIB X 16 22.463 9.112 -3.012 1.00 0.00 C HETATM 0 H AIB X 16 23.739 6.194 -2.959 1.00 0.00 H new HETATM 0 HB11 AIB X 16 20.086 7.871 -2.585 1.00 0.00 H new HETATM 0 HB12 AIB X 16 20.725 6.281 -2.103 1.00 0.00 H new HETATM 0 HB13 AIB X 16 21.083 7.720 -1.119 1.00 0.00 H new HETATM 0 HB21 AIB X 16 21.610 9.621 -3.460 1.00 0.00 H new HETATM 0 HB22 AIB X 16 22.619 9.487 -2.000 1.00 0.00 H new HETATM 0 HB23 AIB X 16 23.354 9.302 -3.611 1.00 0.00 H new ATOM 246 N ARG X 17 23.042 6.559 -4.962 1.00 0.00 N ATOM 247 CA ARG X 17 22.980 5.999 -6.304 1.00 0.00 C ATOM 248 C ARG X 17 23.183 4.494 -6.228 1.00 0.00 C ATOM 249 O ARG X 17 22.929 3.765 -7.187 1.00 0.00 O ATOM 250 CB ARG X 17 24.063 6.623 -7.182 1.00 0.00 C ATOM 251 CG ARG X 17 23.540 6.776 -8.613 1.00 0.00 C ATOM 252 CD ARG X 17 22.671 8.034 -8.713 1.00 0.00 C ATOM 253 NE ARG X 17 23.445 9.138 -9.273 1.00 0.00 N ATOM 254 CZ ARG X 17 23.551 9.306 -10.588 1.00 0.00 C ATOM 255 NH1 ARG X 17 22.963 8.474 -11.404 1.00 0.00 N ATOM 256 NH2 ARG X 17 24.244 10.305 -11.061 1.00 0.00 N ATOM 0 H ARG X 17 23.964 6.512 -4.528 1.00 0.00 H new ATOM 0 HA ARG X 17 22.005 6.215 -6.741 1.00 0.00 H new ATOM 0 HB2 ARG X 17 24.352 7.596 -6.784 1.00 0.00 H new ATOM 0 HB3 ARG X 17 24.956 5.998 -7.175 1.00 0.00 H new ATOM 0 HG2 ARG X 17 24.375 6.843 -9.311 1.00 0.00 H new ATOM 0 HG3 ARG X 17 22.959 5.898 -8.894 1.00 0.00 H new ATOM 0 HD2 ARG X 17 21.801 7.835 -9.339 1.00 0.00 H new ATOM 0 HD3 ARG X 17 22.297 8.306 -7.726 1.00 0.00 H new ATOM 0 HE ARG X 17 23.912 9.792 -8.645 1.00 0.00 H new ATOM 0 HH11 ARG X 17 22.421 7.693 -11.033 1.00 0.00 H new ATOM 0 HH12 ARG X 17 23.045 8.604 -12.412 1.00 0.00 H new ATOM 0 HH21 ARG X 17 24.703 10.955 -10.423 1.00 0.00 H new ATOM 0 HH22 ARG X 17 24.327 10.436 -12.069 1.00 0.00 H new ATOM 270 N ARG X 18 23.621 4.039 -5.058 1.00 0.00 N ATOM 271 CA ARG X 18 23.838 2.625 -4.816 1.00 0.00 C ATOM 272 C ARG X 18 22.983 2.224 -3.632 1.00 0.00 C ATOM 273 O ARG X 18 23.035 1.096 -3.144 1.00 0.00 O ATOM 274 CB ARG X 18 25.314 2.365 -4.504 1.00 0.00 C ATOM 275 CG ARG X 18 25.615 0.876 -4.669 1.00 0.00 C ATOM 276 CD ARG X 18 26.552 0.413 -3.552 1.00 0.00 C ATOM 277 NE ARG X 18 27.800 1.167 -3.593 1.00 0.00 N ATOM 278 CZ ARG X 18 28.794 0.806 -4.398 1.00 0.00 C ATOM 279 NH1 ARG X 18 28.661 -0.235 -5.174 1.00 0.00 N ATOM 280 NH2 ARG X 18 29.904 1.491 -4.412 1.00 0.00 N ATOM 0 H ARG X 18 23.833 4.638 -4.260 1.00 0.00 H new ATOM 0 HA ARG X 18 23.569 2.044 -5.698 1.00 0.00 H new ATOM 0 HB2 ARG X 18 25.946 2.951 -5.171 1.00 0.00 H new ATOM 0 HB3 ARG X 18 25.543 2.683 -3.487 1.00 0.00 H new ATOM 0 HG2 ARG X 18 24.689 0.302 -4.641 1.00 0.00 H new ATOM 0 HG3 ARG X 18 26.074 0.693 -5.641 1.00 0.00 H new ATOM 0 HD2 ARG X 18 26.069 0.548 -2.584 1.00 0.00 H new ATOM 0 HD3 ARG X 18 26.759 -0.652 -3.660 1.00 0.00 H new ATOM 0 HE ARG X 18 27.912 1.985 -2.994 1.00 0.00 H new ATOM 0 HH11 ARG X 18 27.794 -0.772 -5.163 1.00 0.00 H new ATOM 0 HH12 ARG X 18 29.424 -0.512 -5.792 1.00 0.00 H new ATOM 0 HH21 ARG X 18 30.009 2.304 -3.805 1.00 0.00 H new ATOM 0 HH22 ARG X 18 30.667 1.214 -5.030 1.00 0.00 H new ATOM 294 N ALA X 19 22.204 3.195 -3.178 1.00 0.00 N ATOM 295 CA ALA X 19 21.323 3.011 -2.044 1.00 0.00 C ATOM 296 C ALA X 19 19.875 3.227 -2.460 1.00 0.00 C ATOM 297 O ALA X 19 18.967 2.574 -1.946 1.00 0.00 O ATOM 298 CB ALA X 19 21.705 4.014 -0.961 1.00 0.00 C ATOM 0 H ALA X 19 22.168 4.129 -3.587 1.00 0.00 H new ATOM 0 HA ALA X 19 21.424 1.994 -1.664 1.00 0.00 H new ATOM 0 HB1 ALA X 19 21.049 3.887 -0.100 1.00 0.00 H new ATOM 0 HB2 ALA X 19 22.738 3.846 -0.658 1.00 0.00 H new ATOM 0 HB3 ALA X 19 21.601 5.027 -1.350 1.00 0.00 H new ATOM 304 N GLN X 20 19.665 4.148 -3.397 1.00 0.00 N ATOM 305 CA GLN X 20 18.318 4.437 -3.875 1.00 0.00 C ATOM 306 C GLN X 20 17.834 3.327 -4.800 1.00 0.00 C ATOM 307 O GLN X 20 16.879 2.617 -4.488 1.00 0.00 O ATOM 308 CB GLN X 20 18.300 5.773 -4.619 1.00 0.00 C ATOM 309 CG GLN X 20 16.852 6.182 -4.898 1.00 0.00 C ATOM 310 CD GLN X 20 16.822 7.451 -5.742 1.00 0.00 C ATOM 311 OE1 GLN X 20 17.838 8.135 -5.872 1.00 0.00 O ATOM 312 NE2 GLN X 20 15.711 7.809 -6.326 1.00 0.00 N ATOM 0 H GLN X 20 20.402 4.701 -3.835 1.00 0.00 H new ATOM 0 HA GLN X 20 17.651 4.497 -3.015 1.00 0.00 H new ATOM 0 HB2 GLN X 20 18.797 6.539 -4.024 1.00 0.00 H new ATOM 0 HB3 GLN X 20 18.852 5.688 -5.555 1.00 0.00 H new ATOM 0 HG2 GLN X 20 16.332 5.377 -5.418 1.00 0.00 H new ATOM 0 HG3 GLN X 20 16.325 6.348 -3.958 1.00 0.00 H new ATOM 0 HE21 GLN X 20 14.871 7.241 -6.217 1.00 0.00 H new ATOM 0 HE22 GLN X 20 15.683 8.657 -6.892 1.00 0.00 H new ATOM 321 N ASP X 21 18.505 3.178 -5.936 1.00 0.00 N ATOM 322 CA ASP X 21 18.138 2.146 -6.897 1.00 0.00 C ATOM 323 C ASP X 21 18.113 0.778 -6.221 1.00 0.00 C ATOM 324 O ASP X 21 17.700 -0.216 -6.819 1.00 0.00 O ATOM 325 CB ASP X 21 19.142 2.128 -8.053 1.00 0.00 C ATOM 326 CG ASP X 21 18.406 1.984 -9.380 1.00 0.00 C ATOM 327 OD1 ASP X 21 17.879 0.912 -9.629 1.00 0.00 O ATOM 328 OD2 ASP X 21 18.379 2.947 -10.128 1.00 0.00 O ATOM 0 H ASP X 21 19.300 3.754 -6.213 1.00 0.00 H new ATOM 0 HA ASP X 21 17.144 2.369 -7.285 1.00 0.00 H new ATOM 0 HB2 ASP X 21 19.728 3.047 -8.051 1.00 0.00 H new ATOM 0 HB3 ASP X 21 19.842 1.303 -7.925 1.00 0.00 H new ATOM 333 N PHE X 22 18.570 0.738 -4.973 1.00 0.00 N ATOM 334 CA PHE X 22 18.613 -0.504 -4.219 1.00 0.00 C ATOM 335 C PHE X 22 17.511 -0.551 -3.162 1.00 0.00 C ATOM 336 O PHE X 22 16.562 -1.325 -3.276 1.00 0.00 O ATOM 337 CB PHE X 22 19.970 -0.625 -3.534 1.00 0.00 C ATOM 338 CG PHE X 22 20.200 -2.064 -3.172 1.00 0.00 C ATOM 339 CD1 PHE X 22 20.367 -3.010 -4.183 1.00 0.00 C ATOM 340 CD2 PHE X 22 20.229 -2.457 -1.830 1.00 0.00 C ATOM 341 CE1 PHE X 22 20.564 -4.349 -3.859 1.00 0.00 C ATOM 342 CE2 PHE X 22 20.430 -3.799 -1.503 1.00 0.00 C ATOM 343 CZ PHE X 22 20.596 -4.749 -2.517 1.00 0.00 C ATOM 0 H PHE X 22 18.915 1.553 -4.465 1.00 0.00 H new ATOM 0 HA PHE X 22 18.458 -1.332 -4.911 1.00 0.00 H new ATOM 0 HB2 PHE X 22 20.760 -0.271 -4.196 1.00 0.00 H new ATOM 0 HB3 PHE X 22 19.999 -0.001 -2.641 1.00 0.00 H new ATOM 0 HD1 PHE X 22 20.343 -2.703 -5.218 1.00 0.00 H new ATOM 0 HD2 PHE X 22 20.096 -1.724 -1.048 1.00 0.00 H new ATOM 0 HE1 PHE X 22 20.692 -5.080 -4.643 1.00 0.00 H new ATOM 0 HE2 PHE X 22 20.457 -4.104 -0.467 1.00 0.00 H new ATOM 0 HZ PHE X 22 20.748 -5.788 -2.265 1.00 0.00 H new ATOM 353 N VAL X 23 17.655 0.272 -2.129 1.00 0.00 N ATOM 354 CA VAL X 23 16.679 0.309 -1.044 1.00 0.00 C ATOM 355 C VAL X 23 15.269 0.582 -1.561 1.00 0.00 C ATOM 356 O VAL X 23 14.320 0.636 -0.780 1.00 0.00 O ATOM 357 CB VAL X 23 17.063 1.388 -0.032 1.00 0.00 C ATOM 358 CG1 VAL X 23 16.017 1.439 1.083 1.00 0.00 C ATOM 359 CG2 VAL X 23 18.432 1.059 0.568 1.00 0.00 C ATOM 0 H VAL X 23 18.435 0.920 -2.019 1.00 0.00 H new ATOM 0 HA VAL X 23 16.683 -0.670 -0.566 1.00 0.00 H new ATOM 0 HB VAL X 23 17.107 2.356 -0.532 1.00 0.00 H new ATOM 0 HG11 VAL X 23 16.291 2.209 1.804 1.00 0.00 H new ATOM 0 HG12 VAL X 23 15.042 1.673 0.656 1.00 0.00 H new ATOM 0 HG13 VAL X 23 15.972 0.472 1.584 1.00 0.00 H new ATOM 0 HG21 VAL X 23 18.707 1.828 1.290 1.00 0.00 H new ATOM 0 HG22 VAL X 23 18.387 0.091 1.068 1.00 0.00 H new ATOM 0 HG23 VAL X 23 19.178 1.023 -0.226 1.00 0.00 H new ATOM 369 N GLN X 24 15.127 0.751 -2.872 1.00 0.00 N ATOM 370 CA GLN X 24 13.813 1.014 -3.442 1.00 0.00 C ATOM 371 C GLN X 24 13.070 -0.291 -3.699 1.00 0.00 C ATOM 372 O GLN X 24 11.850 -0.294 -3.865 1.00 0.00 O ATOM 373 CB GLN X 24 13.939 1.814 -4.744 1.00 0.00 C ATOM 374 CG GLN X 24 14.629 0.964 -5.810 1.00 0.00 C ATOM 375 CD GLN X 24 13.612 0.061 -6.496 1.00 0.00 C ATOM 376 OE1 GLN X 24 13.559 -1.200 -6.173 1.00 0.00 O flip ATOM 377 NE2 GLN X 24 12.849 0.515 -7.348 1.00 0.00 N flip ATOM 0 H GLN X 24 15.890 0.711 -3.547 1.00 0.00 H new ATOM 0 HA GLN X 24 13.244 1.605 -2.724 1.00 0.00 H new ATOM 0 HB2 GLN X 24 12.952 2.118 -5.091 1.00 0.00 H new ATOM 0 HB3 GLN X 24 14.510 2.726 -4.567 1.00 0.00 H new ATOM 0 HG2 GLN X 24 15.110 1.609 -6.546 1.00 0.00 H new ATOM 0 HG3 GLN X 24 15.414 0.361 -5.354 1.00 0.00 H new ATOM 0 HE21 GLN X 24 12.894 1.503 -7.598 1.00 0.00 H new ATOM 0 HE22 GLN X 24 12.172 -0.097 -7.804 1.00 0.00 H new ATOM 386 N TRP X 25 13.802 -1.401 -3.700 1.00 0.00 N ATOM 387 CA TRP X 25 13.184 -2.703 -3.902 1.00 0.00 C ATOM 388 C TRP X 25 13.183 -3.452 -2.589 1.00 0.00 C ATOM 389 O TRP X 25 12.230 -4.154 -2.253 1.00 0.00 O ATOM 390 CB TRP X 25 13.958 -3.529 -4.910 1.00 0.00 C ATOM 391 CG TRP X 25 14.131 -4.875 -4.317 1.00 0.00 C ATOM 392 CD1 TRP X 25 13.280 -5.905 -4.463 1.00 0.00 C ATOM 393 CD2 TRP X 25 15.189 -5.333 -3.448 1.00 0.00 C ATOM 394 NE1 TRP X 25 13.771 -6.994 -3.754 1.00 0.00 N ATOM 395 CE2 TRP X 25 14.956 -6.681 -3.108 1.00 0.00 C ATOM 396 CE3 TRP X 25 16.325 -4.706 -2.940 1.00 0.00 C ATOM 397 CZ2 TRP X 25 15.839 -7.382 -2.279 1.00 0.00 C ATOM 398 CZ3 TRP X 25 17.211 -5.394 -2.117 1.00 0.00 C ATOM 399 CH2 TRP X 25 16.974 -6.732 -1.783 1.00 0.00 C ATOM 0 H TRP X 25 14.813 -1.424 -3.565 1.00 0.00 H new ATOM 0 HA TRP X 25 12.171 -2.545 -4.273 1.00 0.00 H new ATOM 0 HB2 TRP X 25 13.419 -3.589 -5.856 1.00 0.00 H new ATOM 0 HB3 TRP X 25 14.925 -3.073 -5.123 1.00 0.00 H new ATOM 0 HD1 TRP X 25 12.365 -5.889 -5.037 1.00 0.00 H new ATOM 0 HE1 TRP X 25 13.317 -7.907 -3.714 1.00 0.00 H new ATOM 0 HE3 TRP X 25 16.520 -3.673 -3.188 1.00 0.00 H new ATOM 0 HZ2 TRP X 25 15.646 -8.414 -2.025 1.00 0.00 H new ATOM 0 HZ3 TRP X 25 18.087 -4.892 -1.734 1.00 0.00 H new ATOM 0 HH2 TRP X 25 17.665 -7.261 -1.144 1.00 0.00 H new ATOM 410 N LEU X 26 14.276 -3.299 -1.850 1.00 0.00 N ATOM 411 CA LEU X 26 14.408 -3.969 -0.576 1.00 0.00 C ATOM 412 C LEU X 26 13.165 -3.715 0.274 1.00 0.00 C ATOM 413 O LEU X 26 12.724 -4.585 1.024 1.00 0.00 O ATOM 414 CB LEU X 26 15.652 -3.465 0.166 1.00 0.00 C ATOM 415 CG LEU X 26 15.904 -4.315 1.427 1.00 0.00 C ATOM 416 CD1 LEU X 26 16.606 -5.633 1.066 1.00 0.00 C ATOM 417 CD2 LEU X 26 16.793 -3.525 2.389 1.00 0.00 C ATOM 0 H LEU X 26 15.074 -2.721 -2.114 1.00 0.00 H new ATOM 0 HA LEU X 26 14.513 -5.039 -0.754 1.00 0.00 H new ATOM 0 HB2 LEU X 26 16.520 -3.512 -0.492 1.00 0.00 H new ATOM 0 HB3 LEU X 26 15.519 -2.420 0.444 1.00 0.00 H new ATOM 0 HG LEU X 26 14.945 -4.545 1.892 1.00 0.00 H new ATOM 0 HD11 LEU X 26 16.773 -6.216 1.972 1.00 0.00 H new ATOM 0 HD12 LEU X 26 15.980 -6.202 0.379 1.00 0.00 H new ATOM 0 HD13 LEU X 26 17.563 -5.417 0.591 1.00 0.00 H new ATOM 0 HD21 LEU X 26 16.977 -4.118 3.285 1.00 0.00 H new ATOM 0 HD22 LEU X 26 17.742 -3.297 1.903 1.00 0.00 H new ATOM 0 HD23 LEU X 26 16.294 -2.596 2.665 1.00 0.00 H new ATOM 429 N MET X 27 12.614 -2.507 0.155 1.00 0.00 N ATOM 430 CA MET X 27 11.430 -2.142 0.923 1.00 0.00 C ATOM 431 C MET X 27 10.161 -2.361 0.106 1.00 0.00 C ATOM 432 O MET X 27 9.058 -2.063 0.564 1.00 0.00 O ATOM 433 CB MET X 27 11.520 -0.675 1.347 1.00 0.00 C ATOM 434 CG MET X 27 11.388 0.222 0.116 1.00 0.00 C ATOM 435 SD MET X 27 9.676 0.792 -0.034 1.00 0.00 S ATOM 436 CE MET X 27 9.895 2.386 0.794 1.00 0.00 C ATOM 0 H MET X 27 12.966 -1.773 -0.460 1.00 0.00 H new ATOM 0 HA MET X 27 11.386 -2.778 1.807 1.00 0.00 H new ATOM 0 HB2 MET X 27 10.732 -0.444 2.064 1.00 0.00 H new ATOM 0 HB3 MET X 27 12.471 -0.488 1.846 1.00 0.00 H new ATOM 0 HG2 MET X 27 12.061 1.075 0.201 1.00 0.00 H new ATOM 0 HG3 MET X 27 11.680 -0.326 -0.780 1.00 0.00 H new ATOM 0 HE1 MET X 27 8.944 2.919 0.815 1.00 0.00 H new ATOM 0 HE2 MET X 27 10.242 2.221 1.814 1.00 0.00 H new ATOM 0 HE3 MET X 27 10.631 2.980 0.252 1.00 0.00 H new ATOM 446 N ASN X 28 10.322 -2.882 -1.106 1.00 0.00 N ATOM 447 CA ASN X 28 9.178 -3.136 -1.975 1.00 0.00 C ATOM 448 C ASN X 28 8.804 -4.615 -1.951 1.00 0.00 C ATOM 449 O ASN X 28 8.525 -5.212 -2.990 1.00 0.00 O ATOM 450 CB ASN X 28 9.507 -2.716 -3.409 1.00 0.00 C ATOM 451 CG ASN X 28 8.220 -2.424 -4.174 1.00 0.00 C ATOM 452 OD1 ASN X 28 7.073 -2.786 -3.669 1.00 0.00 O flip ATOM 453 ND2 ASN X 28 8.262 -1.850 -5.265 1.00 0.00 N flip ATOM 0 H ASN X 28 11.225 -3.135 -1.507 1.00 0.00 H new ATOM 0 HA ASN X 28 8.333 -2.552 -1.610 1.00 0.00 H new ATOM 0 HB2 ASN X 28 10.144 -1.831 -3.401 1.00 0.00 H new ATOM 0 HB3 ASN X 28 10.066 -3.507 -3.909 1.00 0.00 H new ATOM 0 HD21 ASN X 28 9.160 -1.568 -5.658 1.00 0.00 H new ATOM 0 HD22 ASN X 28 7.399 -1.658 -5.774 1.00 0.00 H new ATOM 460 N THR X 29 8.800 -5.199 -0.757 1.00 0.00 N ATOM 461 CA THR X 29 8.459 -6.609 -0.609 1.00 0.00 C ATOM 462 C THR X 29 7.022 -6.765 -0.120 1.00 0.00 C ATOM 463 O THR X 29 6.107 -6.143 -0.659 1.00 0.00 O ATOM 464 CB THR X 29 9.413 -7.277 0.383 1.00 0.00 C ATOM 465 OG1 THR X 29 9.267 -6.669 1.659 1.00 0.00 O ATOM 466 CG2 THR X 29 10.853 -7.112 -0.102 1.00 0.00 C ATOM 0 H THR X 29 9.027 -4.722 0.116 1.00 0.00 H new ATOM 0 HA THR X 29 8.554 -7.090 -1.583 1.00 0.00 H new ATOM 0 HB THR X 29 9.177 -8.339 0.457 1.00 0.00 H new ATOM 0 HG1 THR X 29 8.366 -6.842 2.002 1.00 0.00 H new ATOM 0 HG21 THR X 29 11.532 -7.588 0.605 1.00 0.00 H new ATOM 0 HG22 THR X 29 10.963 -7.579 -1.081 1.00 0.00 H new ATOM 0 HG23 THR X 29 11.092 -6.051 -0.177 1.00 0.00 H new HETATM 474 N NH2 X 30 6.767 -7.564 0.879 1.00 0.00 N TER 477 NH2 X 30 HETATM 478 N GGL X 101 30.405 6.700 -12.868 1.00 0.00 N HETATM 479 CA GGL X 101 29.038 7.002 -12.457 1.00 0.00 C HETATM 480 C GGL X 101 28.036 6.281 -13.354 1.00 0.00 C HETATM 481 O GGL X 101 26.894 6.156 -12.946 1.00 0.00 O HETATM 482 CB GGL X 101 28.795 8.511 -12.527 1.00 0.00 C HETATM 483 CG GGL X 101 27.333 8.810 -12.196 1.00 0.00 C HETATM 484 CD GGL X 101 27.221 10.170 -11.512 1.00 0.00 C HETATM 485 OE1 GGL X 101 26.789 11.148 -12.122 1.00 0.00 O HETATM 486 OXT GGL X 101 28.388 5.997 -14.487 1.00 0.00 O HETATM 0 HG3 GGL X 101 26.736 8.802 -13.108 1.00 0.00 H new HETATM 0 HG2 GGL X 101 26.932 8.032 -11.546 1.00 0.00 H new HETATM 0 HB3 GGL X 101 29.450 9.028 -11.826 1.00 0.00 H new HETATM 0 HB2 GGL X 101 29.036 8.883 -13.523 1.00 0.00 H new HETATM 0 HA GGL X 101 28.902 6.658 -11.432 1.00 0.00 H new HETATM 0 H2 GGL X 101 31.191 7.109 -12.363 1.00 0.00 H new HETATM 493 N GGL X 102 32.786 7.205 -13.606 1.00 0.00 N HETATM 494 CA GGL X 102 32.245 7.823 -14.811 1.00 0.00 C HETATM 495 C GGL X 102 31.683 9.205 -14.499 1.00 0.00 C HETATM 496 O GGL X 102 31.546 9.990 -15.423 1.00 0.00 O HETATM 497 CB GGL X 102 31.139 6.947 -15.407 1.00 0.00 C HETATM 498 CG GGL X 102 31.225 5.532 -14.830 1.00 0.00 C HETATM 499 CD GGL X 102 30.721 5.519 -13.390 1.00 0.00 C HETATM 500 OE1 GGL X 102 30.613 4.461 -12.769 1.00 0.00 O HETATM 501 OXT GGL X 102 31.432 9.472 -13.334 1.00 0.00 O HETATM 0 HG3 GGL X 102 30.632 4.847 -15.437 1.00 0.00 H new HETATM 0 HG2 GGL X 102 32.256 5.179 -14.866 1.00 0.00 H new HETATM 0 HB3 GGL X 102 30.163 7.380 -15.187 1.00 0.00 H new HETATM 0 HB2 GGL X 102 31.236 6.913 -16.492 1.00 0.00 H new HETATM 0 HA GGL X 102 33.055 7.923 -15.533 1.00 0.00 H new HETATM 0 H2 GGL X 102 33.200 6.274 -13.652 1.00 0.00 H new HETATM 508 C1 PLM X 103 33.502 7.912 -12.736 1.00 0.00 C HETATM 509 O2 PLM X 103 34.509 8.544 -13.053 1.00 0.00 O HETATM 510 C2 PLM X 103 33.013 7.897 -11.291 1.00 0.00 C HETATM 511 C3 PLM X 103 32.988 6.461 -10.764 1.00 0.00 C HETATM 512 C4 PLM X 103 32.634 6.471 -9.274 1.00 0.00 C HETATM 513 C5 PLM X 103 33.804 5.906 -8.465 1.00 0.00 C HETATM 514 C6 PLM X 103 33.972 4.418 -8.778 1.00 0.00 C HETATM 515 C7 PLM X 103 33.586 3.591 -7.550 1.00 0.00 C HETATM 516 C8 PLM X 103 33.768 2.103 -7.859 1.00 0.00 C HETATM 517 C9 PLM X 103 32.503 1.341 -7.457 1.00 0.00 C HETATM 518 CA PLM X 103 31.369 1.684 -8.428 1.00 0.00 C HETATM 519 CB PLM X 103 30.118 2.078 -7.640 1.00 0.00 C HETATM 520 CC PLM X 103 28.916 2.135 -8.584 1.00 0.00 C HETATM 521 CD PLM X 103 27.694 2.673 -7.827 1.00 0.00 C HETATM 522 CE PLM X 103 27.711 4.212 -7.810 1.00 0.00 C HETATM 523 CF PLM X 103 26.720 4.764 -8.843 1.00 0.00 C HETATM 524 CG PLM X 103 27.179 4.393 -10.256 1.00 0.00 C HETATM 0 HG3 PLM X 103 28.165 4.818 -10.442 1.00 0.00 H new HETATM 0 HG2 PLM X 103 27.228 3.308 -10.349 1.00 0.00 H new HETATM 0 HG1 PLM X 103 26.471 4.788 -10.984 1.00 0.00 H new HETATM 0 HF2 PLM X 103 25.725 4.360 -8.657 1.00 0.00 H new HETATM 0 HF1 PLM X 103 26.648 5.847 -8.748 1.00 0.00 H new HETATM 0 HE2 PLM X 103 27.451 4.575 -6.816 1.00 0.00 H new HETATM 0 HE1 PLM X 103 28.715 4.574 -8.029 1.00 0.00 H new HETATM 0 HD2 PLM X 103 26.779 2.318 -8.301 1.00 0.00 H new HETATM 0 HD1 PLM X 103 27.693 2.291 -6.806 1.00 0.00 H new HETATM 0 HC2 PLM X 103 29.140 2.776 -9.436 1.00 0.00 H new HETATM 0 HC1 PLM X 103 28.704 1.142 -8.979 1.00 0.00 H new HETATM 0 HB2 PLM X 103 29.935 1.356 -6.844 1.00 0.00 H new HETATM 0 HB1 PLM X 103 30.266 3.047 -7.164 1.00 0.00 H new HETATM 0 HA2 PLM X 103 31.672 2.502 -9.082 1.00 0.00 H new HETATM 0 HA1 PLM X 103 31.153 0.828 -9.068 1.00 0.00 H new HETATM 0 H92 PLM X 103 32.693 0.268 -7.468 1.00 0.00 H new HETATM 0 H91 PLM X 103 32.216 1.603 -6.439 1.00 0.00 H new HETATM 0 H82 PLM X 103 33.968 1.963 -8.921 1.00 0.00 H new HETATM 0 H81 PLM X 103 34.629 1.711 -7.318 1.00 0.00 H new HETATM 0 H72 PLM X 103 34.204 3.875 -6.698 1.00 0.00 H new HETATM 0 H71 PLM X 103 32.551 3.792 -7.274 1.00 0.00 H new HETATM 0 H62 PLM X 103 33.347 4.141 -9.627 1.00 0.00 H new HETATM 0 H61 PLM X 103 35.004 4.209 -9.060 1.00 0.00 H new HETATM 0 H52 PLM X 103 34.720 6.445 -8.707 1.00 0.00 H new HETATM 0 H51 PLM X 103 33.624 6.046 -7.399 1.00 0.00 H new HETATM 0 H42 PLM X 103 32.412 7.488 -8.949 1.00 0.00 H new HETATM 0 H41 PLM X 103 31.737 5.877 -9.099 1.00 0.00 H new HETATM 0 H32 PLM X 103 32.258 5.871 -11.318 1.00 0.00 H new HETATM 0 H31 PLM X 103 33.959 5.990 -10.915 1.00 0.00 H new HETATM 0 H22 PLM X 103 33.667 8.510 -10.670 1.00 0.00 H new HETATM 0 H21 PLM X 103 32.016 8.333 -11.231 1.00 0.00 H new