USER MOD reduce.3.24.130724 H: found=0, std=0, add=274, 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 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 Set 1.1: X 11 SER OG : rot 180:sc= 0 USER MOD Set 1.2: X 12 LYS NZ :NH3+ 170:sc= -0.746 (180deg=-1.05) USER MOD Single : X 1 HIS : no HD1:sc= 0.298 K(o=0.3,f=-4.3!) USER MOD Single : X 1 HIS N :NH3+ 146:sc= 1.16 (180deg=0.908) USER MOD Single : X 3 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : X 5 THR OG1 : rot 180:sc= -1.1 USER MOD Single : X 7 THR OG1 : rot 180:sc= 0 USER MOD Single : X 8 SER OG : rot 180:sc= 0 USER MOD Single : X 10 TYR OH : rot 107:sc= -1.13 USER MOD Single : X 13 LYS NZ :NH3+ 180:sc= -0.0531 (180deg=-0.0531) USER MOD Single : X 20 GLN : amide:sc= -5.29! C(o=-5.3!,f=-5.8!) USER MOD Single : X 24 GLN : amide:sc= -9.58! C(o=-9.6!,f=-4.7!) USER MOD Single : X 27 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : X 28 ASN : amide:sc= -0.392 X(o=-0.39,f=-0.0031) USER MOD Single : X 29 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N HIS X 1 41.917 17.494 -13.719 1.00 0.00 N ATOM 2 CA HIS X 1 42.158 16.135 -14.281 1.00 0.00 C ATOM 3 C HIS X 1 41.495 15.092 -13.385 1.00 0.00 C ATOM 4 O HIS X 1 41.833 14.965 -12.209 1.00 0.00 O ATOM 5 CB HIS X 1 43.663 15.875 -14.357 1.00 0.00 C ATOM 6 CG HIS X 1 44.307 16.918 -15.230 1.00 0.00 C ATOM 7 ND1 HIS X 1 44.202 18.274 -14.963 1.00 0.00 N ATOM 8 CD2 HIS X 1 45.064 16.819 -16.372 1.00 0.00 C ATOM 9 CE1 HIS X 1 44.879 18.930 -15.922 1.00 0.00 C ATOM 10 NE2 HIS X 1 45.424 18.091 -16.806 1.00 0.00 N ATOM 0 H1 HIS X 1 42.742 18.099 -13.907 1.00 0.00 H new ATOM 0 H2 HIS X 1 41.074 17.910 -14.165 1.00 0.00 H new ATOM 0 H3 HIS X 1 41.766 17.423 -12.692 1.00 0.00 H new ATOM 0 HA HIS X 1 41.733 16.071 -15.283 1.00 0.00 H new ATOM 0 HB2 HIS X 1 44.099 15.901 -13.358 1.00 0.00 H new ATOM 0 HB3 HIS X 1 43.851 14.880 -14.761 1.00 0.00 H new ATOM 0 HD2 HIS X 1 45.338 15.895 -16.859 1.00 0.00 H new ATOM 0 HE1 HIS X 1 44.971 20.005 -15.971 1.00 0.00 H new ATOM 0 HE2 HIS X 1 45.984 18.331 -17.624 1.00 0.00 H new HETATM 20 N AIB X 2 40.546 14.352 -13.951 1.00 0.00 N HETATM 21 CA AIB X 2 39.839 13.323 -13.197 1.00 0.00 C HETATM 22 C AIB X 2 40.813 12.553 -12.308 1.00 0.00 C HETATM 23 O AIB X 2 40.483 12.175 -11.185 1.00 0.00 O HETATM 24 CB1 AIB X 2 39.165 12.348 -14.166 1.00 0.00 C HETATM 25 CB2 AIB X 2 38.757 13.973 -12.328 1.00 0.00 C HETATM 0 H AIB X 2 40.251 14.445 -14.923 1.00 0.00 H new HETATM 0 HB11 AIB X 2 38.637 11.580 -13.601 1.00 0.00 H new HETATM 0 HB12 AIB X 2 38.456 12.889 -14.792 1.00 0.00 H new HETATM 0 HB13 AIB X 2 39.921 11.880 -14.796 1.00 0.00 H new HETATM 0 HB21 AIB X 2 38.230 13.202 -11.766 1.00 0.00 H new HETATM 0 HB22 AIB X 2 39.220 14.675 -11.635 1.00 0.00 H new HETATM 0 HB23 AIB X 2 38.050 14.505 -12.965 1.00 0.00 H new ATOM 33 N GLN X 3 42.016 12.321 -12.812 1.00 0.00 N ATOM 34 CA GLN X 3 43.015 11.594 -12.041 1.00 0.00 C ATOM 35 C GLN X 3 43.510 12.444 -10.873 1.00 0.00 C ATOM 36 O GLN X 3 44.701 12.455 -10.560 1.00 0.00 O ATOM 37 CB GLN X 3 44.195 11.212 -12.937 1.00 0.00 C ATOM 38 CG GLN X 3 44.583 12.409 -13.807 1.00 0.00 C ATOM 39 CD GLN X 3 45.983 12.207 -14.378 1.00 0.00 C ATOM 40 OE1 GLN X 3 46.187 11.345 -15.232 1.00 0.00 O ATOM 41 NE2 GLN X 3 46.964 12.955 -13.953 1.00 0.00 N ATOM 0 H GLN X 3 42.322 12.620 -13.738 1.00 0.00 H new ATOM 0 HA GLN X 3 42.555 10.688 -11.647 1.00 0.00 H new ATOM 0 HB2 GLN X 3 45.043 10.902 -12.327 1.00 0.00 H new ATOM 0 HB3 GLN X 3 43.928 10.363 -13.566 1.00 0.00 H new ATOM 0 HG2 GLN X 3 43.864 12.528 -14.618 1.00 0.00 H new ATOM 0 HG3 GLN X 3 44.551 13.324 -13.216 1.00 0.00 H new ATOM 0 HE21 GLN X 3 46.791 13.669 -13.245 1.00 0.00 H new ATOM 0 HE22 GLN X 3 47.903 12.826 -14.329 1.00 0.00 H new ATOM 50 N GLY X 4 42.585 13.153 -10.231 1.00 0.00 N ATOM 51 CA GLY X 4 42.932 14.001 -9.100 1.00 0.00 C ATOM 52 C GLY X 4 41.676 14.545 -8.426 1.00 0.00 C ATOM 53 O GLY X 4 41.755 15.215 -7.397 1.00 0.00 O ATOM 0 H GLY X 4 41.595 13.156 -10.475 1.00 0.00 H new ATOM 0 HA2 GLY X 4 43.519 13.432 -8.380 1.00 0.00 H new ATOM 0 HA3 GLY X 4 43.556 14.828 -9.438 1.00 0.00 H new ATOM 57 N THR X 5 40.514 14.252 -9.012 1.00 0.00 N ATOM 58 CA THR X 5 39.251 14.723 -8.453 1.00 0.00 C ATOM 59 C THR X 5 38.183 13.633 -8.504 1.00 0.00 C ATOM 60 O THR X 5 37.244 13.642 -7.708 1.00 0.00 O ATOM 61 CB THR X 5 38.760 15.959 -9.213 1.00 0.00 C ATOM 62 OG1 THR X 5 37.763 15.573 -10.150 1.00 0.00 O ATOM 63 CG2 THR X 5 39.930 16.615 -9.948 1.00 0.00 C ATOM 0 H THR X 5 40.423 13.697 -9.863 1.00 0.00 H new ATOM 0 HA THR X 5 39.428 14.986 -7.410 1.00 0.00 H new ATOM 0 HB THR X 5 38.338 16.673 -8.506 1.00 0.00 H new ATOM 0 HG1 THR X 5 37.447 16.363 -10.636 1.00 0.00 H new ATOM 0 HG21 THR X 5 39.575 17.493 -10.487 1.00 0.00 H new ATOM 0 HG22 THR X 5 40.691 16.915 -9.227 1.00 0.00 H new ATOM 0 HG23 THR X 5 40.360 15.905 -10.655 1.00 0.00 H new ATOM 71 N PHE X 6 38.323 12.696 -9.438 1.00 0.00 N ATOM 72 CA PHE X 6 37.348 11.616 -9.559 1.00 0.00 C ATOM 73 C PHE X 6 37.344 10.759 -8.298 1.00 0.00 C ATOM 74 O PHE X 6 36.444 9.943 -8.093 1.00 0.00 O ATOM 75 CB PHE X 6 37.663 10.735 -10.772 1.00 0.00 C ATOM 76 CG PHE X 6 38.177 9.396 -10.303 1.00 0.00 C ATOM 77 CD1 PHE X 6 39.548 9.206 -10.092 1.00 0.00 C ATOM 78 CD2 PHE X 6 37.282 8.342 -10.079 1.00 0.00 C ATOM 79 CE1 PHE X 6 40.024 7.964 -9.656 1.00 0.00 C ATOM 80 CE2 PHE X 6 37.759 7.100 -9.644 1.00 0.00 C ATOM 81 CZ PHE X 6 39.129 6.910 -9.432 1.00 0.00 C ATOM 0 H PHE X 6 39.088 12.662 -10.112 1.00 0.00 H new ATOM 0 HA PHE X 6 36.364 12.065 -9.692 1.00 0.00 H new ATOM 0 HB2 PHE X 6 36.768 10.600 -11.379 1.00 0.00 H new ATOM 0 HB3 PHE X 6 38.407 11.221 -11.404 1.00 0.00 H new ATOM 0 HD1 PHE X 6 40.239 10.018 -10.266 1.00 0.00 H new ATOM 0 HD2 PHE X 6 36.224 8.488 -10.242 1.00 0.00 H new ATOM 0 HE1 PHE X 6 41.082 7.818 -9.492 1.00 0.00 H new ATOM 0 HE2 PHE X 6 37.069 6.287 -9.472 1.00 0.00 H new ATOM 0 HZ PHE X 6 39.496 5.951 -9.096 1.00 0.00 H new ATOM 91 N THR X 7 38.354 10.950 -7.456 1.00 0.00 N ATOM 92 CA THR X 7 38.457 10.188 -6.217 1.00 0.00 C ATOM 93 C THR X 7 37.933 11.006 -5.042 1.00 0.00 C ATOM 94 O THR X 7 37.170 10.504 -4.216 1.00 0.00 O ATOM 95 CB THR X 7 39.916 9.801 -5.961 1.00 0.00 C ATOM 96 OG1 THR X 7 40.265 10.136 -4.625 1.00 0.00 O ATOM 97 CG2 THR X 7 40.825 10.556 -6.931 1.00 0.00 C ATOM 0 H THR X 7 39.108 11.621 -7.607 1.00 0.00 H new ATOM 0 HA THR X 7 37.854 9.285 -6.316 1.00 0.00 H new ATOM 0 HB THR X 7 40.039 8.729 -6.112 1.00 0.00 H new ATOM 0 HG1 THR X 7 41.198 9.887 -4.459 1.00 0.00 H new ATOM 0 HG21 THR X 7 41.863 10.279 -6.747 1.00 0.00 H new ATOM 0 HG22 THR X 7 40.557 10.299 -7.956 1.00 0.00 H new ATOM 0 HG23 THR X 7 40.704 11.629 -6.783 1.00 0.00 H new ATOM 105 N SER X 8 38.347 12.267 -4.972 1.00 0.00 N ATOM 106 CA SER X 8 37.913 13.145 -3.893 1.00 0.00 C ATOM 107 C SER X 8 36.441 13.511 -4.057 1.00 0.00 C ATOM 108 O SER X 8 35.940 14.417 -3.391 1.00 0.00 O ATOM 109 CB SER X 8 38.759 14.418 -3.884 1.00 0.00 C ATOM 110 OG SER X 8 39.537 14.456 -2.694 1.00 0.00 O ATOM 0 H SER X 8 38.978 12.701 -5.645 1.00 0.00 H new ATOM 0 HA SER X 8 38.040 12.617 -2.948 1.00 0.00 H new ATOM 0 HB2 SER X 8 39.409 14.443 -4.758 1.00 0.00 H new ATOM 0 HB3 SER X 8 38.116 15.296 -3.940 1.00 0.00 H new ATOM 0 HG SER X 8 40.082 15.270 -2.686 1.00 0.00 H new ATOM 116 N ASP X 9 35.756 12.803 -4.948 1.00 0.00 N ATOM 117 CA ASP X 9 34.341 13.063 -5.191 1.00 0.00 C ATOM 118 C ASP X 9 33.573 11.754 -5.343 1.00 0.00 C ATOM 119 O ASP X 9 32.420 11.747 -5.774 1.00 0.00 O ATOM 120 CB ASP X 9 34.175 13.906 -6.457 1.00 0.00 C ATOM 121 CG ASP X 9 34.434 15.376 -6.141 1.00 0.00 C ATOM 122 OD1 ASP X 9 35.578 15.788 -6.236 1.00 0.00 O ATOM 123 OD2 ASP X 9 33.484 16.066 -5.810 1.00 0.00 O ATOM 0 H ASP X 9 36.153 12.050 -5.510 1.00 0.00 H new ATOM 0 HA ASP X 9 33.939 13.608 -4.337 1.00 0.00 H new ATOM 0 HB2 ASP X 9 34.867 13.563 -7.226 1.00 0.00 H new ATOM 0 HB3 ASP X 9 33.168 13.783 -6.857 1.00 0.00 H new ATOM 128 N TYR X 10 34.221 10.650 -4.988 1.00 0.00 N ATOM 129 CA TYR X 10 33.590 9.339 -5.090 1.00 0.00 C ATOM 130 C TYR X 10 33.108 8.871 -3.717 1.00 0.00 C ATOM 131 O TYR X 10 33.189 7.687 -3.387 1.00 0.00 O ATOM 132 CB TYR X 10 34.582 8.327 -5.672 1.00 0.00 C ATOM 133 CG TYR X 10 33.877 7.459 -6.689 1.00 0.00 C ATOM 134 CD1 TYR X 10 32.642 6.878 -6.381 1.00 0.00 C ATOM 135 CD2 TYR X 10 34.461 7.236 -7.942 1.00 0.00 C ATOM 136 CE1 TYR X 10 31.989 6.074 -7.323 1.00 0.00 C ATOM 137 CE2 TYR X 10 33.809 6.432 -8.885 1.00 0.00 C ATOM 138 CZ TYR X 10 32.574 5.851 -8.575 1.00 0.00 C ATOM 139 OH TYR X 10 31.931 5.059 -9.505 1.00 0.00 O ATOM 0 H TYR X 10 35.176 10.636 -4.630 1.00 0.00 H new ATOM 0 HA TYR X 10 32.728 9.416 -5.753 1.00 0.00 H new ATOM 0 HB2 TYR X 10 35.418 8.848 -6.139 1.00 0.00 H new ATOM 0 HB3 TYR X 10 34.997 7.709 -4.876 1.00 0.00 H new ATOM 0 HD1 TYR X 10 32.192 7.050 -5.415 1.00 0.00 H new ATOM 0 HD2 TYR X 10 35.414 7.684 -8.181 1.00 0.00 H new ATOM 0 HE1 TYR X 10 31.036 5.627 -7.084 1.00 0.00 H new ATOM 0 HE2 TYR X 10 34.259 6.260 -9.852 1.00 0.00 H new ATOM 0 HH TYR X 10 31.569 5.623 -10.220 1.00 0.00 H new ATOM 149 N SER X 11 32.607 9.814 -2.923 1.00 0.00 N ATOM 150 CA SER X 11 32.112 9.500 -1.586 1.00 0.00 C ATOM 151 C SER X 11 30.631 9.855 -1.471 1.00 0.00 C ATOM 152 O SER X 11 29.904 9.261 -0.675 1.00 0.00 O ATOM 153 CB SER X 11 32.906 10.281 -0.540 1.00 0.00 C ATOM 154 OG SER X 11 32.004 10.943 0.338 1.00 0.00 O ATOM 0 H SER X 11 32.533 10.798 -3.181 1.00 0.00 H new ATOM 0 HA SER X 11 32.236 8.431 -1.412 1.00 0.00 H new ATOM 0 HB2 SER X 11 33.550 9.606 0.023 1.00 0.00 H new ATOM 0 HB3 SER X 11 33.556 11.008 -1.028 1.00 0.00 H new ATOM 0 HG SER X 11 32.511 11.443 1.011 1.00 0.00 H new ATOM 160 N LYS X 12 30.197 10.826 -2.268 1.00 0.00 N ATOM 161 CA LYS X 12 28.803 11.259 -2.253 1.00 0.00 C ATOM 162 C LYS X 12 28.104 10.865 -3.551 1.00 0.00 C ATOM 163 O LYS X 12 27.835 11.712 -4.402 1.00 0.00 O ATOM 164 CB LYS X 12 28.730 12.776 -2.073 1.00 0.00 C ATOM 165 CG LYS X 12 29.362 13.162 -0.734 1.00 0.00 C ATOM 166 CD LYS X 12 28.287 13.725 0.196 1.00 0.00 C ATOM 167 CE LYS X 12 28.873 13.924 1.594 1.00 0.00 C ATOM 168 NZ LYS X 12 30.359 13.983 1.506 1.00 0.00 N ATOM 0 H LYS X 12 30.788 11.327 -2.931 1.00 0.00 H new ATOM 0 HA LYS X 12 28.299 10.769 -1.420 1.00 0.00 H new ATOM 0 HB2 LYS X 12 29.250 13.275 -2.890 1.00 0.00 H new ATOM 0 HB3 LYS X 12 27.692 13.107 -2.106 1.00 0.00 H new ATOM 0 HG2 LYS X 12 29.832 12.291 -0.278 1.00 0.00 H new ATOM 0 HG3 LYS X 12 30.146 13.903 -0.890 1.00 0.00 H new ATOM 0 HD2 LYS X 12 27.916 14.673 -0.192 1.00 0.00 H new ATOM 0 HD3 LYS X 12 27.437 13.044 0.240 1.00 0.00 H new ATOM 0 HE2 LYS X 12 28.487 14.844 2.034 1.00 0.00 H new ATOM 0 HE3 LYS X 12 28.569 13.106 2.247 1.00 0.00 H new ATOM 0 HZ1 LYS X 12 30.749 14.285 2.421 1.00 0.00 H new ATOM 0 HZ2 LYS X 12 30.730 13.042 1.265 1.00 0.00 H new ATOM 0 HZ3 LYS X 12 30.636 14.663 0.770 1.00 0.00 H new ATOM 182 N LYS X 13 27.812 9.577 -3.693 1.00 0.00 N ATOM 183 CA LYS X 13 27.142 9.083 -4.892 1.00 0.00 C ATOM 184 C LYS X 13 26.563 7.696 -4.634 1.00 0.00 C ATOM 185 O LYS X 13 25.378 7.456 -4.869 1.00 0.00 O ATOM 186 CB LYS X 13 28.143 9.030 -6.063 1.00 0.00 C ATOM 187 CG LYS X 13 27.451 9.289 -7.418 1.00 0.00 C ATOM 188 CD LYS X 13 26.848 7.991 -7.970 1.00 0.00 C ATOM 189 CE LYS X 13 27.757 7.430 -9.067 1.00 0.00 C ATOM 190 NZ LYS X 13 29.083 7.151 -8.529 1.00 0.00 N ATOM 0 H LYS X 13 28.026 8.860 -2.999 1.00 0.00 H new ATOM 0 HA LYS X 13 26.327 9.760 -5.150 1.00 0.00 H new ATOM 0 HB2 LYS X 13 28.926 9.772 -5.906 1.00 0.00 H new ATOM 0 HB3 LYS X 13 28.628 8.054 -6.083 1.00 0.00 H new ATOM 0 HG2 LYS X 13 26.668 10.038 -7.296 1.00 0.00 H new ATOM 0 HG3 LYS X 13 28.171 9.694 -8.129 1.00 0.00 H new ATOM 0 HD2 LYS X 13 26.735 7.261 -7.169 1.00 0.00 H new ATOM 0 HD3 LYS X 13 25.852 8.182 -8.371 1.00 0.00 H new ATOM 0 HE2 LYS X 13 27.324 6.518 -9.477 1.00 0.00 H new ATOM 0 HE3 LYS X 13 27.832 8.144 -9.887 1.00 0.00 H new ATOM 0 HZ3 LYS X 13 29.691 6.771 -9.283 1.00 0.00 H new ATOM 202 N LEU X 14 27.399 6.789 -4.140 1.00 0.00 N ATOM 203 CA LEU X 14 26.941 5.435 -3.848 1.00 0.00 C ATOM 204 C LEU X 14 25.784 5.486 -2.859 1.00 0.00 C ATOM 205 O LEU X 14 24.784 4.788 -3.020 1.00 0.00 O ATOM 206 CB LEU X 14 28.075 4.584 -3.264 1.00 0.00 C ATOM 207 CG LEU X 14 29.362 5.408 -3.163 1.00 0.00 C ATOM 208 CD1 LEU X 14 30.438 4.579 -2.463 1.00 0.00 C ATOM 209 CD2 LEU X 14 29.843 5.782 -4.567 1.00 0.00 C ATOM 0 H LEU X 14 28.383 6.962 -3.936 1.00 0.00 H new ATOM 0 HA LEU X 14 26.611 4.978 -4.781 1.00 0.00 H new ATOM 0 HB2 LEU X 14 27.792 4.217 -2.277 1.00 0.00 H new ATOM 0 HB3 LEU X 14 28.243 3.710 -3.893 1.00 0.00 H new ATOM 0 HG LEU X 14 29.169 6.316 -2.592 1.00 0.00 H new ATOM 0 HD11 LEU X 14 31.356 5.162 -2.389 1.00 0.00 H new ATOM 0 HD12 LEU X 14 30.097 4.310 -1.463 1.00 0.00 H new ATOM 0 HD13 LEU X 14 30.629 3.672 -3.037 1.00 0.00 H new ATOM 0 HD21 LEU X 14 30.759 6.368 -4.494 1.00 0.00 H new ATOM 0 HD22 LEU X 14 30.038 4.875 -5.139 1.00 0.00 H new ATOM 0 HD23 LEU X 14 29.075 6.370 -5.070 1.00 0.00 H new ATOM 221 N ASP X 15 25.925 6.329 -1.841 1.00 0.00 N ATOM 222 CA ASP X 15 24.879 6.476 -0.838 1.00 0.00 C ATOM 223 C ASP X 15 23.721 7.280 -1.417 1.00 0.00 C ATOM 224 O ASP X 15 23.266 8.257 -0.820 1.00 0.00 O ATOM 225 CB ASP X 15 25.433 7.183 0.401 1.00 0.00 C ATOM 226 CG ASP X 15 24.482 6.994 1.576 1.00 0.00 C ATOM 227 OD1 ASP X 15 23.984 5.893 1.740 1.00 0.00 O ATOM 228 OD2 ASP X 15 24.265 7.954 2.299 1.00 0.00 O ATOM 0 H ASP X 15 26.746 6.915 -1.690 1.00 0.00 H new ATOM 0 HA ASP X 15 24.523 5.487 -0.550 1.00 0.00 H new ATOM 0 HB2 ASP X 15 26.416 6.783 0.650 1.00 0.00 H new ATOM 0 HB3 ASP X 15 25.564 8.245 0.196 1.00 0.00 H new HETATM 233 N AIB X 16 23.261 6.855 -2.587 1.00 0.00 N HETATM 234 CA AIB X 16 22.160 7.520 -3.274 1.00 0.00 C HETATM 235 C AIB X 16 21.925 6.836 -4.614 1.00 0.00 C HETATM 236 O AIB X 16 20.801 6.779 -5.109 1.00 0.00 O HETATM 237 CB1 AIB X 16 20.883 7.421 -2.434 1.00 0.00 C HETATM 238 CB2 AIB X 16 22.500 8.994 -3.504 1.00 0.00 C HETATM 0 H AIB X 16 23.636 6.047 -3.083 1.00 0.00 H new HETATM 0 HB11 AIB X 16 20.066 7.920 -2.954 1.00 0.00 H new HETATM 0 HB12 AIB X 16 20.629 6.372 -2.281 1.00 0.00 H new HETATM 0 HB13 AIB X 16 21.045 7.900 -1.468 1.00 0.00 H new HETATM 0 HB21 AIB X 16 21.672 9.483 -4.018 1.00 0.00 H new HETATM 0 HB22 AIB X 16 22.670 9.482 -2.544 1.00 0.00 H new HETATM 0 HB23 AIB X 16 23.400 9.069 -4.114 1.00 0.00 H new ATOM 246 N ARG X 17 22.998 6.302 -5.181 1.00 0.00 N ATOM 247 CA ARG X 17 22.918 5.596 -6.451 1.00 0.00 C ATOM 248 C ARG X 17 23.089 4.103 -6.201 1.00 0.00 C ATOM 249 O ARG X 17 22.745 3.272 -7.040 1.00 0.00 O ATOM 250 CB ARG X 17 24.012 6.095 -7.391 1.00 0.00 C ATOM 251 CG ARG X 17 23.424 6.388 -8.777 1.00 0.00 C ATOM 252 CD ARG X 17 22.870 5.101 -9.394 1.00 0.00 C ATOM 253 NE ARG X 17 22.937 5.173 -10.850 1.00 0.00 N ATOM 254 CZ ARG X 17 22.100 4.478 -11.613 1.00 0.00 C ATOM 255 NH1 ARG X 17 21.199 3.709 -11.066 1.00 0.00 N ATOM 256 NH2 ARG X 17 22.180 4.564 -12.914 1.00 0.00 N ATOM 0 H ARG X 17 23.935 6.345 -4.780 1.00 0.00 H new ATOM 0 HA ARG X 17 21.948 5.780 -6.913 1.00 0.00 H new ATOM 0 HB2 ARG X 17 24.469 6.997 -6.983 1.00 0.00 H new ATOM 0 HB3 ARG X 17 24.801 5.347 -7.473 1.00 0.00 H new ATOM 0 HG2 ARG X 17 22.632 7.132 -8.695 1.00 0.00 H new ATOM 0 HG3 ARG X 17 24.192 6.810 -9.425 1.00 0.00 H new ATOM 0 HD2 ARG X 17 23.440 4.243 -9.038 1.00 0.00 H new ATOM 0 HD3 ARG X 17 21.838 4.951 -9.077 1.00 0.00 H new ATOM 0 HE ARG X 17 23.639 5.768 -11.290 1.00 0.00 H new ATOM 0 HH11 ARG X 17 21.136 3.640 -10.050 1.00 0.00 H new ATOM 0 HH12 ARG X 17 20.558 3.177 -11.654 1.00 0.00 H new ATOM 0 HH21 ARG X 17 22.884 5.164 -13.343 1.00 0.00 H new ATOM 0 HH22 ARG X 17 21.538 4.031 -13.501 1.00 0.00 H new ATOM 270 N ARG X 18 23.599 3.780 -5.017 1.00 0.00 N ATOM 271 CA ARG X 18 23.794 2.398 -4.617 1.00 0.00 C ATOM 272 C ARG X 18 22.942 2.150 -3.391 1.00 0.00 C ATOM 273 O ARG X 18 23.004 1.095 -2.759 1.00 0.00 O ATOM 274 CB ARG X 18 25.264 2.145 -4.286 1.00 0.00 C ATOM 275 CG ARG X 18 25.585 0.667 -4.504 1.00 0.00 C ATOM 276 CD ARG X 18 26.889 0.314 -3.789 1.00 0.00 C ATOM 277 NE ARG X 18 26.680 0.265 -2.347 1.00 0.00 N ATOM 278 CZ ARG X 18 25.966 -0.707 -1.790 1.00 0.00 C ATOM 279 NH1 ARG X 18 25.441 -1.642 -2.532 1.00 0.00 N ATOM 280 NH2 ARG X 18 25.792 -0.728 -0.495 1.00 0.00 N ATOM 0 H ARG X 18 23.885 4.464 -4.316 1.00 0.00 H new ATOM 0 HA ARG X 18 23.508 1.727 -5.427 1.00 0.00 H new ATOM 0 HB2 ARG X 18 25.902 2.764 -4.916 1.00 0.00 H new ATOM 0 HB3 ARG X 18 25.469 2.425 -3.253 1.00 0.00 H new ATOM 0 HG2 ARG X 18 24.772 0.048 -4.125 1.00 0.00 H new ATOM 0 HG3 ARG X 18 25.675 0.457 -5.570 1.00 0.00 H new ATOM 0 HD2 ARG X 18 27.256 -0.649 -4.143 1.00 0.00 H new ATOM 0 HD3 ARG X 18 27.654 1.053 -4.027 1.00 0.00 H new ATOM 0 HE ARG X 18 27.089 0.989 -1.756 1.00 0.00 H new ATOM 0 HH11 ARG X 18 25.578 -1.628 -3.543 1.00 0.00 H new ATOM 0 HH12 ARG X 18 24.893 -2.387 -2.102 1.00 0.00 H new ATOM 0 HH21 ARG X 18 26.204 0.001 0.087 1.00 0.00 H new ATOM 0 HH22 ARG X 18 25.244 -1.474 -0.066 1.00 0.00 H new ATOM 294 N ALA X 19 22.156 3.164 -3.067 1.00 0.00 N ATOM 295 CA ALA X 19 21.281 3.125 -1.915 1.00 0.00 C ATOM 296 C ALA X 19 19.833 3.313 -2.344 1.00 0.00 C ATOM 297 O ALA X 19 18.934 2.642 -1.839 1.00 0.00 O ATOM 298 CB ALA X 19 21.680 4.245 -0.962 1.00 0.00 C ATOM 0 H ALA X 19 22.109 4.034 -3.597 1.00 0.00 H new ATOM 0 HA ALA X 19 21.374 2.158 -1.421 1.00 0.00 H new ATOM 0 HB1 ALA X 19 21.029 4.228 -0.088 1.00 0.00 H new ATOM 0 HB2 ALA X 19 22.714 4.104 -0.647 1.00 0.00 H new ATOM 0 HB3 ALA X 19 21.583 5.205 -1.468 1.00 0.00 H new ATOM 304 N GLN X 20 19.612 4.231 -3.279 1.00 0.00 N ATOM 305 CA GLN X 20 18.263 4.493 -3.764 1.00 0.00 C ATOM 306 C GLN X 20 17.731 3.284 -4.523 1.00 0.00 C ATOM 307 O GLN X 20 16.888 2.543 -4.018 1.00 0.00 O ATOM 308 CB GLN X 20 18.261 5.720 -4.679 1.00 0.00 C ATOM 309 CG GLN X 20 16.828 6.033 -5.118 1.00 0.00 C ATOM 310 CD GLN X 20 16.441 5.148 -6.297 1.00 0.00 C ATOM 311 OE1 GLN X 20 17.210 5.004 -7.247 1.00 0.00 O ATOM 312 NE2 GLN X 20 15.284 4.542 -6.293 1.00 0.00 N ATOM 0 H GLN X 20 20.340 4.800 -3.711 1.00 0.00 H new ATOM 0 HA GLN X 20 17.617 4.686 -2.907 1.00 0.00 H new ATOM 0 HB2 GLN X 20 18.687 6.576 -4.156 1.00 0.00 H new ATOM 0 HB3 GLN X 20 18.887 5.536 -5.552 1.00 0.00 H new ATOM 0 HG2 GLN X 20 16.140 5.869 -4.288 1.00 0.00 H new ATOM 0 HG3 GLN X 20 16.745 7.083 -5.398 1.00 0.00 H new ATOM 0 HE21 GLN X 20 14.648 4.662 -5.505 1.00 0.00 H new ATOM 0 HE22 GLN X 20 15.017 3.948 -7.078 1.00 0.00 H new ATOM 321 N ASP X 21 18.234 3.086 -5.736 1.00 0.00 N ATOM 322 CA ASP X 21 17.806 1.957 -6.551 1.00 0.00 C ATOM 323 C ASP X 21 17.737 0.693 -5.702 1.00 0.00 C ATOM 324 O ASP X 21 16.903 -0.182 -5.935 1.00 0.00 O ATOM 325 CB ASP X 21 18.786 1.749 -7.708 1.00 0.00 C ATOM 326 CG ASP X 21 19.304 0.314 -7.700 1.00 0.00 C ATOM 327 OD1 ASP X 21 20.085 -0.008 -6.820 1.00 0.00 O ATOM 328 OD2 ASP X 21 18.910 -0.441 -8.574 1.00 0.00 O ATOM 0 H ASP X 21 18.932 3.687 -6.173 1.00 0.00 H new ATOM 0 HA ASP X 21 16.815 2.169 -6.953 1.00 0.00 H new ATOM 0 HB2 ASP X 21 18.292 1.961 -8.656 1.00 0.00 H new ATOM 0 HB3 ASP X 21 19.619 2.446 -7.620 1.00 0.00 H new ATOM 333 N PHE X 22 18.622 0.607 -4.713 1.00 0.00 N ATOM 334 CA PHE X 22 18.661 -0.549 -3.829 1.00 0.00 C ATOM 335 C PHE X 22 17.523 -0.495 -2.814 1.00 0.00 C ATOM 336 O PHE X 22 16.555 -1.247 -2.916 1.00 0.00 O ATOM 337 CB PHE X 22 20.000 -0.588 -3.094 1.00 0.00 C ATOM 338 CG PHE X 22 20.229 -1.986 -2.595 1.00 0.00 C ATOM 339 CD1 PHE X 22 20.444 -3.017 -3.510 1.00 0.00 C ATOM 340 CD2 PHE X 22 20.209 -2.257 -1.222 1.00 0.00 C ATOM 341 CE1 PHE X 22 20.641 -4.322 -3.060 1.00 0.00 C ATOM 342 CE2 PHE X 22 20.408 -3.564 -0.769 1.00 0.00 C ATOM 343 CZ PHE X 22 20.624 -4.599 -1.687 1.00 0.00 C ATOM 0 H PHE X 22 19.319 1.322 -4.506 1.00 0.00 H new ATOM 0 HA PHE X 22 18.545 -1.449 -4.433 1.00 0.00 H new ATOM 0 HB2 PHE X 22 20.807 -0.287 -3.762 1.00 0.00 H new ATOM 0 HB3 PHE X 22 19.996 0.115 -2.261 1.00 0.00 H new ATOM 0 HD1 PHE X 22 20.458 -2.804 -4.569 1.00 0.00 H new ATOM 0 HD2 PHE X 22 20.040 -1.458 -0.515 1.00 0.00 H new ATOM 0 HE1 PHE X 22 20.807 -5.119 -3.770 1.00 0.00 H new ATOM 0 HE2 PHE X 22 20.395 -3.776 0.290 1.00 0.00 H new ATOM 0 HZ PHE X 22 20.777 -5.609 -1.337 1.00 0.00 H new ATOM 353 N VAL X 23 17.643 0.395 -1.835 1.00 0.00 N ATOM 354 CA VAL X 23 16.617 0.528 -0.807 1.00 0.00 C ATOM 355 C VAL X 23 15.253 0.824 -1.429 1.00 0.00 C ATOM 356 O VAL X 23 14.261 0.981 -0.718 1.00 0.00 O ATOM 357 CB VAL X 23 16.991 1.650 0.162 1.00 0.00 C ATOM 358 CG1 VAL X 23 15.892 1.801 1.217 1.00 0.00 C ATOM 359 CG2 VAL X 23 18.313 1.307 0.852 1.00 0.00 C ATOM 0 H VAL X 23 18.434 1.031 -1.731 1.00 0.00 H new ATOM 0 HA VAL X 23 16.554 -0.417 -0.267 1.00 0.00 H new ATOM 0 HB VAL X 23 17.098 2.585 -0.389 1.00 0.00 H new ATOM 0 HG11 VAL X 23 16.158 2.601 1.908 1.00 0.00 H new ATOM 0 HG12 VAL X 23 14.949 2.043 0.728 1.00 0.00 H new ATOM 0 HG13 VAL X 23 15.785 0.866 1.768 1.00 0.00 H new ATOM 0 HG21 VAL X 23 18.581 2.106 1.543 1.00 0.00 H new ATOM 0 HG22 VAL X 23 18.204 0.372 1.402 1.00 0.00 H new ATOM 0 HG23 VAL X 23 19.097 1.198 0.103 1.00 0.00 H new ATOM 369 N GLN X 24 15.209 0.905 -2.755 1.00 0.00 N ATOM 370 CA GLN X 24 13.963 1.189 -3.451 1.00 0.00 C ATOM 371 C GLN X 24 13.185 -0.096 -3.711 1.00 0.00 C ATOM 372 O GLN X 24 11.954 -0.083 -3.757 1.00 0.00 O ATOM 373 CB GLN X 24 14.270 1.906 -4.773 1.00 0.00 C ATOM 374 CG GLN X 24 13.097 1.756 -5.746 1.00 0.00 C ATOM 375 CD GLN X 24 13.221 0.453 -6.536 1.00 0.00 C ATOM 376 OE1 GLN X 24 12.489 0.243 -7.502 1.00 0.00 O ATOM 377 NE2 GLN X 24 14.108 -0.439 -6.182 1.00 0.00 N ATOM 0 H GLN X 24 16.017 0.779 -3.364 1.00 0.00 H new ATOM 0 HA GLN X 24 13.346 1.834 -2.825 1.00 0.00 H new ATOM 0 HB2 GLN X 24 14.462 2.962 -4.585 1.00 0.00 H new ATOM 0 HB3 GLN X 24 15.175 1.491 -5.217 1.00 0.00 H new ATOM 0 HG2 GLN X 24 12.156 1.766 -5.195 1.00 0.00 H new ATOM 0 HG3 GLN X 24 13.075 2.603 -6.431 1.00 0.00 H new ATOM 0 HE21 GLN X 24 14.715 -0.265 -5.381 1.00 0.00 H new ATOM 0 HE22 GLN X 24 14.193 -1.309 -6.707 1.00 0.00 H new ATOM 386 N TRP X 25 13.896 -1.208 -3.859 1.00 0.00 N ATOM 387 CA TRP X 25 13.233 -2.481 -4.089 1.00 0.00 C ATOM 388 C TRP X 25 13.196 -3.261 -2.794 1.00 0.00 C ATOM 389 O TRP X 25 12.231 -3.966 -2.501 1.00 0.00 O ATOM 390 CB TRP X 25 13.986 -3.305 -5.114 1.00 0.00 C ATOM 391 CG TRP X 25 14.131 -4.668 -4.546 1.00 0.00 C ATOM 392 CD1 TRP X 25 13.268 -5.679 -4.733 1.00 0.00 C ATOM 393 CD2 TRP X 25 15.167 -5.162 -3.669 1.00 0.00 C ATOM 394 NE1 TRP X 25 13.729 -6.791 -4.041 1.00 0.00 N ATOM 395 CE2 TRP X 25 14.906 -6.513 -3.366 1.00 0.00 C ATOM 396 CE3 TRP X 25 16.303 -4.566 -3.128 1.00 0.00 C ATOM 397 CZ2 TRP X 25 15.763 -7.248 -2.540 1.00 0.00 C ATOM 398 CZ3 TRP X 25 17.162 -5.285 -2.304 1.00 0.00 C ATOM 399 CH2 TRP X 25 16.898 -6.628 -2.007 1.00 0.00 C ATOM 0 H TRP X 25 14.914 -1.253 -3.824 1.00 0.00 H new ATOM 0 HA TRP X 25 12.226 -2.282 -4.456 1.00 0.00 H new ATOM 0 HB2 TRP X 25 13.444 -3.336 -6.059 1.00 0.00 H new ATOM 0 HB3 TRP X 25 14.962 -2.867 -5.321 1.00 0.00 H new ATOM 0 HD1 TRP X 25 12.365 -5.635 -5.324 1.00 0.00 H new ATOM 0 HE1 TRP X 25 13.261 -7.697 -4.031 1.00 0.00 H new ATOM 0 HE3 TRP X 25 16.520 -3.532 -3.351 1.00 0.00 H new ATOM 0 HZ2 TRP X 25 15.551 -8.283 -2.316 1.00 0.00 H new ATOM 0 HZ3 TRP X 25 18.037 -4.805 -1.891 1.00 0.00 H new ATOM 0 HH2 TRP X 25 17.569 -7.183 -1.368 1.00 0.00 H new ATOM 410 N LEU X 26 14.266 -3.135 -2.023 1.00 0.00 N ATOM 411 CA LEU X 26 14.352 -3.839 -0.763 1.00 0.00 C ATOM 412 C LEU X 26 13.100 -3.573 0.066 1.00 0.00 C ATOM 413 O LEU X 26 12.654 -4.431 0.828 1.00 0.00 O ATOM 414 CB LEU X 26 15.592 -3.393 0.020 1.00 0.00 C ATOM 415 CG LEU X 26 15.797 -4.294 1.254 1.00 0.00 C ATOM 416 CD1 LEU X 26 16.480 -5.614 0.861 1.00 0.00 C ATOM 417 CD2 LEU X 26 16.675 -3.558 2.268 1.00 0.00 C ATOM 0 H LEU X 26 15.076 -2.557 -2.249 1.00 0.00 H new ATOM 0 HA LEU X 26 14.432 -4.907 -0.968 1.00 0.00 H new ATOM 0 HB2 LEU X 26 16.472 -3.438 -0.622 1.00 0.00 H new ATOM 0 HB3 LEU X 26 15.479 -2.355 0.334 1.00 0.00 H new ATOM 0 HG LEU X 26 14.823 -4.522 1.687 1.00 0.00 H new ATOM 0 HD11 LEU X 26 16.614 -6.233 1.748 1.00 0.00 H new ATOM 0 HD12 LEU X 26 15.859 -6.144 0.139 1.00 0.00 H new ATOM 0 HD13 LEU X 26 17.452 -5.402 0.416 1.00 0.00 H new ATOM 0 HD21 LEU X 26 16.825 -4.188 3.144 1.00 0.00 H new ATOM 0 HD22 LEU X 26 17.640 -3.330 1.816 1.00 0.00 H new ATOM 0 HD23 LEU X 26 16.186 -2.631 2.567 1.00 0.00 H new ATOM 429 N MET X 27 12.541 -2.370 -0.080 1.00 0.00 N ATOM 430 CA MET X 27 11.347 -2.000 0.671 1.00 0.00 C ATOM 431 C MET X 27 10.093 -2.135 -0.189 1.00 0.00 C ATOM 432 O MET X 27 9.008 -1.713 0.213 1.00 0.00 O ATOM 433 CB MET X 27 11.474 -0.558 1.167 1.00 0.00 C ATOM 434 CG MET X 27 11.356 0.402 -0.018 1.00 0.00 C ATOM 435 SD MET X 27 9.665 1.042 -0.107 1.00 0.00 S ATOM 436 CE MET X 27 9.911 2.135 -1.528 1.00 0.00 C ATOM 0 H MET X 27 12.893 -1.645 -0.705 1.00 0.00 H new ATOM 0 HA MET X 27 11.256 -2.676 1.521 1.00 0.00 H new ATOM 0 HB2 MET X 27 10.696 -0.345 1.900 1.00 0.00 H new ATOM 0 HB3 MET X 27 12.432 -0.418 1.668 1.00 0.00 H new ATOM 0 HG2 MET X 27 12.062 1.224 0.094 1.00 0.00 H new ATOM 0 HG3 MET X 27 11.611 -0.113 -0.944 1.00 0.00 H new ATOM 0 HE1 MET X 27 8.975 2.643 -1.763 1.00 0.00 H new ATOM 0 HE2 MET X 27 10.675 2.875 -1.290 1.00 0.00 H new ATOM 0 HE3 MET X 27 10.231 1.547 -2.388 1.00 0.00 H new ATOM 446 N ASN X 28 10.245 -2.724 -1.369 1.00 0.00 N ATOM 447 CA ASN X 28 9.110 -2.908 -2.268 1.00 0.00 C ATOM 448 C ASN X 28 8.418 -4.238 -1.993 1.00 0.00 C ATOM 449 O ASN X 28 7.231 -4.276 -1.669 1.00 0.00 O ATOM 450 CB ASN X 28 9.579 -2.866 -3.723 1.00 0.00 C ATOM 451 CG ASN X 28 8.408 -3.162 -4.655 1.00 0.00 C ATOM 452 OD1 ASN X 28 7.375 -2.497 -4.585 1.00 0.00 O ATOM 453 ND2 ASN X 28 8.510 -4.127 -5.527 1.00 0.00 N ATOM 0 H ASN X 28 11.133 -3.079 -1.724 1.00 0.00 H new ATOM 0 HA ASN X 28 8.401 -2.099 -2.094 1.00 0.00 H new ATOM 0 HB2 ASN X 28 9.998 -1.886 -3.951 1.00 0.00 H new ATOM 0 HB3 ASN X 28 10.373 -3.596 -3.879 1.00 0.00 H new ATOM 0 HD21 ASN X 28 7.732 -4.332 -6.154 1.00 0.00 H new ATOM 0 HD22 ASN X 28 9.368 -4.676 -5.582 1.00 0.00 H new ATOM 460 N THR X 29 9.167 -5.328 -2.127 1.00 0.00 N ATOM 461 CA THR X 29 8.614 -6.657 -1.890 1.00 0.00 C ATOM 462 C THR X 29 9.027 -7.173 -0.515 1.00 0.00 C ATOM 463 O THR X 29 8.334 -8.000 0.076 1.00 0.00 O ATOM 464 CB THR X 29 9.102 -7.626 -2.970 1.00 0.00 C ATOM 465 OG1 THR X 29 9.623 -8.794 -2.352 1.00 0.00 O ATOM 466 CG2 THR X 29 10.195 -6.957 -3.804 1.00 0.00 C ATOM 0 H THR X 29 10.151 -5.318 -2.396 1.00 0.00 H new ATOM 0 HA THR X 29 7.527 -6.589 -1.927 1.00 0.00 H new ATOM 0 HB THR X 29 8.270 -7.897 -3.619 1.00 0.00 H new ATOM 0 HG1 THR X 29 9.935 -9.417 -3.041 1.00 0.00 H new ATOM 0 HG21 THR X 29 10.541 -7.649 -4.572 1.00 0.00 H new ATOM 0 HG22 THR X 29 9.794 -6.060 -4.277 1.00 0.00 H new ATOM 0 HG23 THR X 29 11.030 -6.685 -3.158 1.00 0.00 H new HETATM 474 N NH2 X 30 10.125 -6.730 0.032 1.00 0.00 N TER 477 NH2 X 30 HETATM 478 N GGL X 101 31.051 12.343 -9.416 1.00 0.00 N HETATM 479 CA GGL X 101 31.671 11.092 -8.996 1.00 0.00 C HETATM 480 C GGL X 101 33.124 11.032 -9.456 1.00 0.00 C HETATM 481 O GGL X 101 33.671 9.942 -9.484 1.00 0.00 O HETATM 482 CB GGL X 101 30.900 9.906 -9.578 1.00 0.00 C HETATM 483 CG GGL X 101 30.905 8.748 -8.577 1.00 0.00 C HETATM 484 CD GGL X 101 30.180 7.545 -9.168 1.00 0.00 C HETATM 485 OE1 GGL X 101 30.642 6.947 -10.140 1.00 0.00 O HETATM 486 OXT GGL X 101 33.657 12.073 -9.802 1.00 0.00 O HETATM 0 HG3 GGL X 101 31.931 8.478 -8.326 1.00 0.00 H new HETATM 0 HG2 GGL X 101 30.421 9.056 -7.650 1.00 0.00 H new HETATM 0 HB3 GGL X 101 29.875 10.201 -9.803 1.00 0.00 H new HETATM 0 HB2 GGL X 101 31.354 9.590 -10.517 1.00 0.00 H new HETATM 0 HA GGL X 101 31.645 11.043 -7.907 1.00 0.00 H new HETATM 0 H GGL X 101 31.592 13.028 -9.943 1.00 0.00 H new HETATM 493 N GGL X 102 27.803 12.396 -12.455 1.00 0.00 N HETATM 494 CA GGL X 102 28.449 12.452 -11.149 1.00 0.00 C HETATM 495 C GGL X 102 27.688 11.575 -10.155 1.00 0.00 C HETATM 496 O GGL X 102 27.485 10.410 -10.458 1.00 0.00 O HETATM 497 CB GGL X 102 28.478 13.909 -10.655 1.00 0.00 C HETATM 498 CG GGL X 102 29.366 14.088 -9.401 1.00 0.00 C HETATM 499 CD GGL X 102 29.910 12.761 -8.880 1.00 0.00 C HETATM 500 OE1 GGL X 102 29.340 12.161 -7.967 1.00 0.00 O HETATM 501 OXT GGL X 102 27.275 12.095 -9.132 1.00 0.00 O HETATM 0 HG3 GGL X 102 30.198 14.750 -9.640 1.00 0.00 H new HETATM 0 HG2 GGL X 102 28.787 14.574 -8.616 1.00 0.00 H new HETATM 0 HB3 GGL X 102 28.847 14.553 -11.453 1.00 0.00 H new HETATM 0 HB2 GGL X 102 27.463 14.233 -10.427 1.00 0.00 H new HETATM 0 HA GGL X 102 29.471 12.081 -11.233 1.00 0.00 H new HETATM 508 C1 PLM X 103 28.378 11.776 -13.481 1.00 0.00 C HETATM 509 O2 PLM X 103 29.451 12.135 -13.964 1.00 0.00 O HETATM 510 C2 PLM X 103 27.605 10.606 -14.079 1.00 0.00 C HETATM 511 C3 PLM X 103 28.548 9.425 -14.319 1.00 0.00 C HETATM 512 C4 PLM X 103 29.086 8.919 -12.979 1.00 0.00 C HETATM 513 C5 PLM X 103 29.706 7.533 -13.168 1.00 0.00 C HETATM 514 C6 PLM X 103 28.635 6.462 -12.952 1.00 0.00 C HETATM 515 C7 PLM X 103 29.036 5.182 -13.687 1.00 0.00 C HETATM 516 C8 PLM X 103 30.385 4.690 -13.162 1.00 0.00 C HETATM 517 C9 PLM X 103 30.414 3.160 -13.182 1.00 0.00 C HETATM 518 CA PLM X 103 29.706 2.615 -11.939 1.00 0.00 C HETATM 519 CB PLM X 103 30.743 2.289 -10.863 1.00 0.00 C HETATM 520 CC PLM X 103 30.035 2.022 -9.534 1.00 0.00 C HETATM 521 CD PLM X 103 29.878 3.335 -8.762 1.00 0.00 C HETATM 522 CE PLM X 103 28.655 3.247 -7.842 1.00 0.00 C HETATM 523 CF PLM X 103 27.370 3.467 -8.650 1.00 0.00 C HETATM 524 CG PLM X 103 26.345 2.394 -8.275 1.00 0.00 C HETATM 0 HG3 PLM X 103 26.752 1.408 -8.499 1.00 0.00 H new HETATM 0 HG2 PLM X 103 26.121 2.461 -7.210 1.00 0.00 H new HETATM 0 HG1 PLM X 103 25.431 2.548 -8.848 1.00 0.00 H new HETATM 0 HF2 PLM X 103 26.965 4.459 -8.448 1.00 0.00 H new HETATM 0 HF1 PLM X 103 27.586 3.422 -9.717 1.00 0.00 H new HETATM 0 HE2 PLM X 103 28.626 2.272 -7.356 1.00 0.00 H new HETATM 0 HE1 PLM X 103 28.730 3.995 -7.052 1.00 0.00 H new HETATM 0 HD2 PLM X 103 30.774 3.533 -8.174 1.00 0.00 H new HETATM 0 HD1 PLM X 103 29.763 4.166 -9.458 1.00 0.00 H new HETATM 0 HC2 PLM X 103 29.057 1.576 -9.715 1.00 0.00 H new HETATM 0 HC1 PLM X 103 30.607 1.307 -8.943 1.00 0.00 H new HETATM 0 HB2 PLM X 103 31.326 1.417 -11.158 1.00 0.00 H new HETATM 0 HB1 PLM X 103 31.442 3.118 -10.754 1.00 0.00 H new HETATM 0 HA2 PLM X 103 28.994 3.349 -11.562 1.00 0.00 H new HETATM 0 HA1 PLM X 103 29.137 1.721 -12.194 1.00 0.00 H new HETATM 0 H92 PLM X 103 29.925 2.789 -14.083 1.00 0.00 H new HETATM 0 H91 PLM X 103 31.445 2.806 -13.210 1.00 0.00 H new HETATM 0 H82 PLM X 103 31.193 5.088 -13.776 1.00 0.00 H new HETATM 0 H81 PLM X 103 30.547 5.054 -12.147 1.00 0.00 H new HETATM 0 H72 PLM X 103 28.276 4.414 -13.542 1.00 0.00 H new HETATM 0 H71 PLM X 103 29.098 5.370 -14.759 1.00 0.00 H new HETATM 0 H62 PLM X 103 28.517 6.261 -11.887 1.00 0.00 H new HETATM 0 H61 PLM X 103 27.672 6.817 -13.318 1.00 0.00 H new HETATM 0 H52 PLM X 103 30.127 7.445 -14.169 1.00 0.00 H new HETATM 0 H51 PLM X 103 30.526 7.390 -12.464 1.00 0.00 H new HETATM 0 H42 PLM X 103 29.831 9.612 -12.589 1.00 0.00 H new HETATM 0 H41 PLM X 103 28.280 8.872 -12.246 1.00 0.00 H new HETATM 0 H32 PLM X 103 28.020 8.624 -14.836 1.00 0.00 H new HETATM 0 H31 PLM X 103 29.373 9.730 -14.962 1.00 0.00 H new HETATM 0 H22 PLM X 103 26.800 10.309 -13.406 1.00 0.00 H new HETATM 0 H21 PLM X 103 27.140 10.908 -15.018 1.00 0.00 H new