USER MOD reduce.3.24.130724 H: found=0, std=0, add=503, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 501 hydrogens (0 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 Set 1.1: A 21 THR OG1 : rot 130:sc= 1.21 USER MOD Set 1.2: A 26 TYR OH : rot 77:sc= 1.49 USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 41:sc= 0.27 USER MOD Single : A 6 SER OG : rot 180:sc= -0.723 USER MOD Single : A 14 GLN : amide:sc= 0.249 K(o=0.25,f=-0.34) USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 31 LYS NZ :NH3+ -179:sc= -0.232 (180deg=-0.248) USER MOD Single : A 32 LYS NZ :NH3+ -169:sc= 0 (180deg=-0.0363) USER MOD Single : A 35 SER OG : rot 180:sc=-0.00137 USER MOD Single : A 40 CYS SG : rot 72:sc= 0.744 USER MOD Single : A 43 GLN : amide:sc= -8.18! C(o=-8.2!,f=-21!) USER MOD Single : A 48 SER OG : rot 109:sc= 1.24 USER MOD Single : A 49 GLN : amide:sc=-0.000802 K(o=-0.0008,f=-1.3) USER MOD Single : A 55 LYS NZ :NH3+ 145:sc= -1.39 (180deg=-3.21!) USER MOD Single : A 58 SER OG : rot -170:sc= 0 USER MOD Single : A 63 SER OG : rot 180:sc= 0 USER MOD Single : A 66 SER OG : rot 180:sc= 0 USER MOD Single : A 67 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -12.382 -22.094 -12.790 1.00 0.00 N ATOM 2 CA GLY A 1 -12.287 -21.012 -11.828 1.00 0.00 C ATOM 3 C GLY A 1 -10.958 -20.287 -11.899 1.00 0.00 C ATOM 4 O GLY A 1 -10.222 -20.227 -10.914 1.00 0.00 O ATOM 0 H1 GLY A 1 -13.309 -22.557 -12.701 1.00 0.00 H new ATOM 0 H2 GLY A 1 -12.276 -21.713 -13.752 1.00 0.00 H new ATOM 0 H3 GLY A 1 -11.629 -22.788 -12.608 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -13.095 -20.302 -12.004 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -12.427 -21.410 -10.823 1.00 0.00 H new ATOM 8 N SER A 2 -10.648 -19.737 -13.069 1.00 0.00 N ATOM 9 CA SER A 2 -9.395 -19.018 -13.267 1.00 0.00 C ATOM 10 C SER A 2 -9.469 -17.621 -12.658 1.00 0.00 C ATOM 11 O SER A 2 -9.998 -16.692 -13.268 1.00 0.00 O ATOM 12 CB SER A 2 -9.069 -18.919 -14.759 1.00 0.00 C ATOM 13 OG SER A 2 -8.317 -20.039 -15.192 1.00 0.00 O ATOM 0 H SER A 2 -11.247 -19.776 -13.894 1.00 0.00 H new ATOM 0 HA SER A 2 -8.603 -19.574 -12.765 1.00 0.00 H new ATOM 0 HB2 SER A 2 -9.993 -18.854 -15.333 1.00 0.00 H new ATOM 0 HB3 SER A 2 -8.509 -18.004 -14.952 1.00 0.00 H new ATOM 0 HG SER A 2 -8.123 -19.953 -16.149 1.00 0.00 H new ATOM 19 N SER A 3 -8.933 -17.481 -11.449 1.00 0.00 N ATOM 20 CA SER A 3 -8.941 -16.199 -10.754 1.00 0.00 C ATOM 21 C SER A 3 -8.186 -15.142 -11.555 1.00 0.00 C ATOM 22 O SER A 3 -7.227 -15.449 -12.260 1.00 0.00 O ATOM 23 CB SER A 3 -8.316 -16.344 -9.365 1.00 0.00 C ATOM 24 OG SER A 3 -6.941 -16.673 -9.456 1.00 0.00 O ATOM 0 H SER A 3 -8.488 -18.239 -10.931 1.00 0.00 H new ATOM 0 HA SER A 3 -9.977 -15.878 -10.647 1.00 0.00 H new ATOM 0 HB2 SER A 3 -8.434 -15.413 -8.811 1.00 0.00 H new ATOM 0 HB3 SER A 3 -8.842 -17.117 -8.805 1.00 0.00 H new ATOM 0 HG SER A 3 -6.565 -16.758 -8.555 1.00 0.00 H new ATOM 30 N GLY A 4 -8.629 -13.893 -11.440 1.00 0.00 N ATOM 31 CA GLY A 4 -7.985 -12.809 -12.158 1.00 0.00 C ATOM 32 C GLY A 4 -7.533 -11.692 -11.238 1.00 0.00 C ATOM 33 O GLY A 4 -6.924 -11.943 -10.198 1.00 0.00 O ATOM 0 H GLY A 4 -9.422 -13.613 -10.863 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -7.124 -13.198 -12.702 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -8.676 -12.408 -12.900 1.00 0.00 H new ATOM 37 N SER A 5 -7.831 -10.455 -11.622 1.00 0.00 N ATOM 38 CA SER A 5 -7.446 -9.294 -10.827 1.00 0.00 C ATOM 39 C SER A 5 -8.074 -9.356 -9.437 1.00 0.00 C ATOM 40 O SER A 5 -9.296 -9.401 -9.297 1.00 0.00 O ATOM 41 CB SER A 5 -7.868 -8.004 -11.532 1.00 0.00 C ATOM 42 OG SER A 5 -9.258 -8.002 -11.805 1.00 0.00 O ATOM 0 H SER A 5 -8.338 -10.231 -12.478 1.00 0.00 H new ATOM 0 HA SER A 5 -6.361 -9.302 -10.718 1.00 0.00 H new ATOM 0 HB2 SER A 5 -7.616 -7.146 -10.909 1.00 0.00 H new ATOM 0 HB3 SER A 5 -7.311 -7.896 -12.463 1.00 0.00 H new ATOM 0 HG SER A 5 -9.743 -8.372 -11.038 1.00 0.00 H new ATOM 48 N SER A 6 -7.227 -9.358 -8.412 1.00 0.00 N ATOM 49 CA SER A 6 -7.697 -9.418 -7.033 1.00 0.00 C ATOM 50 C SER A 6 -7.849 -8.016 -6.449 1.00 0.00 C ATOM 51 O SER A 6 -8.938 -7.616 -6.040 1.00 0.00 O ATOM 52 CB SER A 6 -6.729 -10.237 -6.177 1.00 0.00 C ATOM 53 OG SER A 6 -7.187 -10.333 -4.840 1.00 0.00 O ATOM 0 H SER A 6 -6.213 -9.319 -8.511 1.00 0.00 H new ATOM 0 HA SER A 6 -8.673 -9.902 -7.029 1.00 0.00 H new ATOM 0 HB2 SER A 6 -6.620 -11.236 -6.600 1.00 0.00 H new ATOM 0 HB3 SER A 6 -5.742 -9.774 -6.194 1.00 0.00 H new ATOM 0 HG SER A 6 -6.552 -10.863 -4.314 1.00 0.00 H new ATOM 59 N GLY A 7 -6.746 -7.274 -6.414 1.00 0.00 N ATOM 60 CA GLY A 7 -6.776 -5.925 -5.879 1.00 0.00 C ATOM 61 C GLY A 7 -5.700 -5.691 -4.837 1.00 0.00 C ATOM 62 O GLY A 7 -4.810 -4.858 -5.010 1.00 0.00 O ATOM 0 H GLY A 7 -5.833 -7.583 -6.746 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -6.650 -5.212 -6.693 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -7.754 -5.734 -5.436 1.00 0.00 H new ATOM 66 N PRO A 8 -5.776 -6.436 -3.725 1.00 0.00 N ATOM 67 CA PRO A 8 -4.809 -6.322 -2.629 1.00 0.00 C ATOM 68 C PRO A 8 -3.433 -6.857 -3.011 1.00 0.00 C ATOM 69 O PRO A 8 -2.517 -6.882 -2.189 1.00 0.00 O ATOM 70 CB PRO A 8 -5.427 -7.179 -1.521 1.00 0.00 C ATOM 71 CG PRO A 8 -6.286 -8.163 -2.237 1.00 0.00 C ATOM 72 CD PRO A 8 -6.810 -7.448 -3.452 1.00 0.00 C ATOM 0 HA PRO A 8 -4.640 -5.284 -2.341 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -4.658 -7.679 -0.932 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -6.012 -6.571 -0.831 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -5.714 -9.047 -2.520 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -7.104 -8.503 -1.601 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -6.939 -8.128 -4.294 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -7.780 -6.990 -3.261 1.00 0.00 H new ATOM 80 N ARG A 9 -3.296 -7.282 -4.262 1.00 0.00 N ATOM 81 CA ARG A 9 -2.031 -7.817 -4.753 1.00 0.00 C ATOM 82 C ARG A 9 -0.863 -6.939 -4.314 1.00 0.00 C ATOM 83 O ARG A 9 0.195 -7.440 -3.931 1.00 0.00 O ATOM 84 CB ARG A 9 -2.056 -7.925 -6.279 1.00 0.00 C ATOM 85 CG ARG A 9 -1.197 -9.055 -6.823 1.00 0.00 C ATOM 86 CD ARG A 9 -1.861 -10.408 -6.620 1.00 0.00 C ATOM 87 NE ARG A 9 -0.902 -11.506 -6.702 1.00 0.00 N ATOM 88 CZ ARG A 9 -0.335 -11.903 -7.835 1.00 0.00 C ATOM 89 NH1 ARG A 9 -0.628 -11.294 -8.976 1.00 0.00 N ATOM 90 NH2 ARG A 9 0.529 -12.910 -7.829 1.00 0.00 N ATOM 0 H ARG A 9 -4.045 -7.267 -4.954 1.00 0.00 H new ATOM 0 HA ARG A 9 -1.896 -8.811 -4.327 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -3.085 -8.071 -6.608 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -1.715 -6.982 -6.707 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -1.013 -8.895 -7.885 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -0.226 -9.047 -6.327 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -2.353 -10.428 -5.647 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -2.637 -10.548 -7.373 1.00 0.00 H new ATOM 0 HE ARG A 9 -0.654 -11.995 -5.842 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -1.290 -10.518 -8.985 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -0.191 -11.601 -9.845 1.00 0.00 H new ATOM 0 HH21 ARG A 9 0.758 -13.380 -6.953 1.00 0.00 H new ATOM 0 HH22 ARG A 9 0.964 -13.214 -8.700 1.00 0.00 H new ATOM 104 N LEU A 10 -1.061 -5.627 -4.372 1.00 0.00 N ATOM 105 CA LEU A 10 -0.024 -4.678 -3.981 1.00 0.00 C ATOM 106 C LEU A 10 1.284 -4.971 -4.708 1.00 0.00 C ATOM 107 O LEU A 10 2.341 -5.074 -4.087 1.00 0.00 O ATOM 108 CB LEU A 10 0.197 -4.730 -2.468 1.00 0.00 C ATOM 109 CG LEU A 10 -0.665 -3.784 -1.631 1.00 0.00 C ATOM 110 CD1 LEU A 10 -2.142 -4.083 -1.840 1.00 0.00 C ATOM 111 CD2 LEU A 10 -0.301 -3.894 -0.158 1.00 0.00 C ATOM 0 H LEU A 10 -1.930 -5.196 -4.686 1.00 0.00 H new ATOM 0 HA LEU A 10 -0.357 -3.678 -4.260 1.00 0.00 H new ATOM 0 HB2 LEU A 10 0.016 -5.750 -2.129 1.00 0.00 H new ATOM 0 HB3 LEU A 10 1.245 -4.509 -2.266 1.00 0.00 H new ATOM 0 HG LEU A 10 -0.472 -2.762 -1.957 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -2.740 -3.400 -1.237 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -2.394 -3.953 -2.892 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -2.351 -5.110 -1.541 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -0.924 -3.214 0.423 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -0.465 -4.916 0.182 1.00 0.00 H new ATOM 0 HD23 LEU A 10 0.748 -3.631 -0.022 1.00 0.00 H new ATOM 123 N TRP A 11 1.205 -5.102 -6.028 1.00 0.00 N ATOM 124 CA TRP A 11 2.383 -5.380 -6.840 1.00 0.00 C ATOM 125 C TRP A 11 3.188 -4.109 -7.087 1.00 0.00 C ATOM 126 O TRP A 11 2.666 -3.001 -6.964 1.00 0.00 O ATOM 127 CB TRP A 11 1.973 -6.006 -8.174 1.00 0.00 C ATOM 128 CG TRP A 11 1.206 -5.069 -9.058 1.00 0.00 C ATOM 129 CD1 TRP A 11 1.654 -3.894 -9.590 1.00 0.00 C ATOM 130 CD2 TRP A 11 -0.142 -5.229 -9.511 1.00 0.00 C ATOM 131 NE1 TRP A 11 0.665 -3.313 -10.347 1.00 0.00 N ATOM 132 CE2 TRP A 11 -0.447 -4.113 -10.315 1.00 0.00 C ATOM 133 CE3 TRP A 11 -1.122 -6.207 -9.318 1.00 0.00 C ATOM 134 CZ2 TRP A 11 -1.689 -3.950 -10.922 1.00 0.00 C ATOM 135 CZ3 TRP A 11 -2.354 -6.043 -9.921 1.00 0.00 C ATOM 136 CH2 TRP A 11 -2.629 -4.923 -10.716 1.00 0.00 C ATOM 0 H TRP A 11 0.337 -5.020 -6.558 1.00 0.00 H new ATOM 0 HA TRP A 11 3.011 -6.084 -6.294 1.00 0.00 H new ATOM 0 HB2 TRP A 11 2.867 -6.341 -8.700 1.00 0.00 H new ATOM 0 HB3 TRP A 11 1.366 -6.891 -7.981 1.00 0.00 H new ATOM 0 HD1 TRP A 11 2.641 -3.482 -9.438 1.00 0.00 H new ATOM 0 HE1 TRP A 11 0.746 -2.430 -10.851 1.00 0.00 H new ATOM 0 HE3 TRP A 11 -0.920 -7.075 -8.708 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 -1.903 -3.086 -11.534 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 -3.119 -6.792 -9.777 1.00 0.00 H new ATOM 0 HH2 TRP A 11 -3.602 -4.825 -11.175 1.00 0.00 H new ATOM 147 N GLU A 12 4.459 -4.276 -7.436 1.00 0.00 N ATOM 148 CA GLU A 12 5.334 -3.140 -7.699 1.00 0.00 C ATOM 149 C GLU A 12 4.813 -2.312 -8.871 1.00 0.00 C ATOM 150 O GLU A 12 4.697 -2.806 -9.991 1.00 0.00 O ATOM 151 CB GLU A 12 6.757 -3.620 -7.993 1.00 0.00 C ATOM 152 CG GLU A 12 7.510 -4.085 -6.757 1.00 0.00 C ATOM 153 CD GLU A 12 8.990 -4.284 -7.017 1.00 0.00 C ATOM 154 OE1 GLU A 12 9.543 -3.567 -7.878 1.00 0.00 O ATOM 155 OE2 GLU A 12 9.596 -5.156 -6.360 1.00 0.00 O ATOM 0 H GLU A 12 4.906 -5.187 -7.543 1.00 0.00 H new ATOM 0 HA GLU A 12 5.347 -2.511 -6.809 1.00 0.00 H new ATOM 0 HB2 GLU A 12 6.714 -4.439 -8.711 1.00 0.00 H new ATOM 0 HB3 GLU A 12 7.314 -2.811 -8.465 1.00 0.00 H new ATOM 0 HG2 GLU A 12 7.380 -3.353 -5.960 1.00 0.00 H new ATOM 0 HG3 GLU A 12 7.078 -5.021 -6.403 1.00 0.00 H new ATOM 162 N GLY A 13 4.501 -1.048 -8.602 1.00 0.00 N ATOM 163 CA GLY A 13 3.995 -0.171 -9.643 1.00 0.00 C ATOM 164 C GLY A 13 2.487 -0.032 -9.601 1.00 0.00 C ATOM 165 O GLY A 13 1.847 0.160 -10.635 1.00 0.00 O ATOM 0 H GLY A 13 4.589 -0.615 -7.683 1.00 0.00 H new ATOM 0 HA2 GLY A 13 4.451 0.814 -9.538 1.00 0.00 H new ATOM 0 HA3 GLY A 13 4.294 -0.558 -10.617 1.00 0.00 H new ATOM 169 N GLN A 14 1.917 -0.131 -8.404 1.00 0.00 N ATOM 170 CA GLN A 14 0.474 -0.017 -8.234 1.00 0.00 C ATOM 171 C GLN A 14 0.126 1.124 -7.284 1.00 0.00 C ATOM 172 O GLN A 14 0.541 1.128 -6.125 1.00 0.00 O ATOM 173 CB GLN A 14 -0.104 -1.331 -7.704 1.00 0.00 C ATOM 174 CG GLN A 14 -1.443 -1.169 -7.005 1.00 0.00 C ATOM 175 CD GLN A 14 -2.305 -2.413 -7.097 1.00 0.00 C ATOM 176 OE1 GLN A 14 -2.654 -2.861 -8.190 1.00 0.00 O ATOM 177 NE2 GLN A 14 -2.652 -2.980 -5.947 1.00 0.00 N ATOM 0 H GLN A 14 2.433 -0.290 -7.538 1.00 0.00 H new ATOM 0 HA GLN A 14 0.035 0.199 -9.208 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -0.219 -2.028 -8.534 1.00 0.00 H new ATOM 0 HB3 GLN A 14 0.607 -1.777 -7.009 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -1.274 -0.926 -5.956 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -1.978 -0.328 -7.445 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -2.340 -2.575 -5.064 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -3.230 -3.820 -5.947 1.00 0.00 H new ATOM 186 N ASP A 15 -0.637 2.090 -7.782 1.00 0.00 N ATOM 187 CA ASP A 15 -1.041 3.237 -6.978 1.00 0.00 C ATOM 188 C ASP A 15 -1.934 2.801 -5.820 1.00 0.00 C ATOM 189 O ASP A 15 -2.989 2.201 -6.028 1.00 0.00 O ATOM 190 CB ASP A 15 -1.773 4.263 -7.844 1.00 0.00 C ATOM 191 CG ASP A 15 -1.009 4.603 -9.109 1.00 0.00 C ATOM 192 OD1 ASP A 15 -1.184 3.888 -10.118 1.00 0.00 O ATOM 193 OD2 ASP A 15 -0.237 5.584 -9.090 1.00 0.00 O ATOM 0 H ASP A 15 -0.988 2.102 -8.739 1.00 0.00 H new ATOM 0 HA ASP A 15 -0.142 3.696 -6.568 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -2.756 3.874 -8.110 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -1.936 5.172 -7.266 1.00 0.00 H new ATOM 198 N VAL A 16 -1.504 3.107 -4.600 1.00 0.00 N ATOM 199 CA VAL A 16 -2.264 2.747 -3.409 1.00 0.00 C ATOM 200 C VAL A 16 -2.303 3.900 -2.412 1.00 0.00 C ATOM 201 O VAL A 16 -1.769 4.979 -2.673 1.00 0.00 O ATOM 202 CB VAL A 16 -1.670 1.505 -2.718 1.00 0.00 C ATOM 203 CG1 VAL A 16 -1.503 0.368 -3.714 1.00 0.00 C ATOM 204 CG2 VAL A 16 -0.343 1.847 -2.058 1.00 0.00 C ATOM 0 H VAL A 16 -0.633 3.603 -4.411 1.00 0.00 H new ATOM 0 HA VAL A 16 -3.278 2.520 -3.738 1.00 0.00 H new ATOM 0 HB VAL A 16 -2.361 1.177 -1.942 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -1.082 -0.501 -3.207 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -2.474 0.107 -4.135 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -0.833 0.681 -4.515 1.00 0.00 H new ATOM 0 HG21 VAL A 16 0.063 0.958 -1.575 1.00 0.00 H new ATOM 0 HG22 VAL A 16 0.358 2.201 -2.813 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -0.498 2.627 -1.312 1.00 0.00 H new ATOM 214 N LEU A 17 -2.938 3.665 -1.269 1.00 0.00 N ATOM 215 CA LEU A 17 -3.046 4.684 -0.231 1.00 0.00 C ATOM 216 C LEU A 17 -2.495 4.171 1.095 1.00 0.00 C ATOM 217 O LEU A 17 -2.964 3.164 1.625 1.00 0.00 O ATOM 218 CB LEU A 17 -4.505 5.112 -0.059 1.00 0.00 C ATOM 219 CG LEU A 17 -5.252 5.479 -1.342 1.00 0.00 C ATOM 220 CD1 LEU A 17 -6.675 5.914 -1.025 1.00 0.00 C ATOM 221 CD2 LEU A 17 -4.513 6.576 -2.095 1.00 0.00 C ATOM 0 H LEU A 17 -3.386 2.778 -1.038 1.00 0.00 H new ATOM 0 HA LEU A 17 -2.455 5.546 -0.540 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -5.045 4.303 0.433 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -4.534 5.970 0.613 1.00 0.00 H new ATOM 0 HG LEU A 17 -5.297 4.595 -1.979 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -7.191 6.171 -1.950 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -7.203 5.099 -0.529 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -6.652 6.784 -0.368 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -5.059 6.824 -3.005 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -4.437 7.462 -1.465 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -3.513 6.229 -2.355 1.00 0.00 H new ATOM 233 N ALA A 18 -1.499 4.872 1.627 1.00 0.00 N ATOM 234 CA ALA A 18 -0.887 4.490 2.894 1.00 0.00 C ATOM 235 C ALA A 18 -1.419 5.344 4.040 1.00 0.00 C ATOM 236 O ALA A 18 -1.366 6.572 3.988 1.00 0.00 O ATOM 237 CB ALA A 18 0.627 4.607 2.805 1.00 0.00 C ATOM 0 H ALA A 18 -1.099 5.707 1.200 1.00 0.00 H new ATOM 0 HA ALA A 18 -1.149 3.452 3.097 1.00 0.00 H new ATOM 0 HB1 ALA A 18 1.071 4.319 3.758 1.00 0.00 H new ATOM 0 HB2 ALA A 18 0.997 3.949 2.019 1.00 0.00 H new ATOM 0 HB3 ALA A 18 0.899 5.637 2.575 1.00 0.00 H new ATOM 243 N ARG A 19 -1.933 4.685 5.073 1.00 0.00 N ATOM 244 CA ARG A 19 -2.476 5.384 6.232 1.00 0.00 C ATOM 245 C ARG A 19 -1.360 5.818 7.178 1.00 0.00 C ATOM 246 O ARG A 19 -0.696 4.984 7.793 1.00 0.00 O ATOM 247 CB ARG A 19 -3.470 4.488 6.974 1.00 0.00 C ATOM 248 CG ARG A 19 -4.242 5.211 8.067 1.00 0.00 C ATOM 249 CD ARG A 19 -5.426 4.388 8.549 1.00 0.00 C ATOM 250 NE ARG A 19 -5.735 4.645 9.953 1.00 0.00 N ATOM 251 CZ ARG A 19 -6.808 4.161 10.570 1.00 0.00 C ATOM 252 NH1 ARG A 19 -7.669 3.399 9.909 1.00 0.00 N ATOM 253 NH2 ARG A 19 -7.021 4.439 11.849 1.00 0.00 N ATOM 0 H ARG A 19 -1.985 3.668 5.131 1.00 0.00 H new ATOM 0 HA ARG A 19 -2.994 6.275 5.878 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -4.177 4.071 6.256 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -2.931 3.649 7.415 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -3.578 5.421 8.905 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -4.594 6.172 7.691 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -6.299 4.616 7.938 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -5.210 3.328 8.413 1.00 0.00 H new ATOM 0 HE ARG A 19 -5.092 5.228 10.489 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -7.508 3.183 8.925 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -8.492 3.029 10.385 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -6.361 5.025 12.360 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -7.845 4.067 12.321 1.00 0.00 H new ATOM 267 N TRP A 20 -1.161 7.126 7.288 1.00 0.00 N ATOM 268 CA TRP A 20 -0.125 7.671 8.158 1.00 0.00 C ATOM 269 C TRP A 20 -0.722 8.162 9.473 1.00 0.00 C ATOM 270 O TRP A 20 -0.579 7.516 10.511 1.00 0.00 O ATOM 271 CB TRP A 20 0.609 8.815 7.458 1.00 0.00 C ATOM 272 CG TRP A 20 1.635 9.481 8.324 1.00 0.00 C ATOM 273 CD1 TRP A 20 1.400 10.350 9.351 1.00 0.00 C ATOM 274 CD2 TRP A 20 3.056 9.334 8.237 1.00 0.00 C ATOM 275 NE1 TRP A 20 2.590 10.752 9.908 1.00 0.00 N ATOM 276 CE2 TRP A 20 3.621 10.142 9.243 1.00 0.00 C ATOM 277 CE3 TRP A 20 3.906 8.597 7.408 1.00 0.00 C ATOM 278 CZ2 TRP A 20 4.996 10.233 9.440 1.00 0.00 C ATOM 279 CZ3 TRP A 20 5.271 8.688 7.605 1.00 0.00 C ATOM 280 CH2 TRP A 20 5.805 9.500 8.614 1.00 0.00 C ATOM 0 H TRP A 20 -1.703 7.829 6.786 1.00 0.00 H new ATOM 0 HA TRP A 20 0.586 6.875 8.378 1.00 0.00 H new ATOM 0 HB2 TRP A 20 1.095 8.430 6.561 1.00 0.00 H new ATOM 0 HB3 TRP A 20 -0.119 9.558 7.132 1.00 0.00 H new ATOM 0 HD1 TRP A 20 0.423 10.674 9.677 1.00 0.00 H new ATOM 0 HE1 TRP A 20 2.690 11.400 10.690 1.00 0.00 H new ATOM 0 HE3 TRP A 20 3.504 7.968 6.628 1.00 0.00 H new ATOM 0 HZ2 TRP A 20 5.410 10.859 10.217 1.00 0.00 H new ATOM 0 HZ3 TRP A 20 5.938 8.123 6.970 1.00 0.00 H new ATOM 0 HH2 TRP A 20 6.876 9.549 8.743 1.00 0.00 H new ATOM 291 N THR A 21 -1.392 9.310 9.421 1.00 0.00 N ATOM 292 CA THR A 21 -2.009 9.888 10.608 1.00 0.00 C ATOM 293 C THR A 21 -2.982 8.908 11.254 1.00 0.00 C ATOM 294 O THR A 21 -3.210 7.814 10.739 1.00 0.00 O ATOM 295 CB THR A 21 -2.757 11.192 10.273 1.00 0.00 C ATOM 296 OG1 THR A 21 -2.067 11.901 9.238 1.00 0.00 O ATOM 297 CG2 THR A 21 -2.881 12.076 11.505 1.00 0.00 C ATOM 0 H THR A 21 -1.521 9.857 8.570 1.00 0.00 H new ATOM 0 HA THR A 21 -1.203 10.110 11.308 1.00 0.00 H new ATOM 0 HB THR A 21 -3.758 10.933 9.929 1.00 0.00 H new ATOM 0 HG1 THR A 21 -2.699 12.142 8.529 1.00 0.00 H new ATOM 0 HG21 THR A 21 -3.413 12.991 11.244 1.00 0.00 H new ATOM 0 HG22 THR A 21 -3.433 11.544 12.280 1.00 0.00 H new ATOM 0 HG23 THR A 21 -1.887 12.327 11.874 1.00 0.00 H new ATOM 305 N ASP A 22 -3.554 9.309 12.384 1.00 0.00 N ATOM 306 CA ASP A 22 -4.505 8.467 13.100 1.00 0.00 C ATOM 307 C ASP A 22 -5.342 7.643 12.126 1.00 0.00 C ATOM 308 O ASP A 22 -5.152 6.434 11.997 1.00 0.00 O ATOM 309 CB ASP A 22 -5.419 9.324 13.978 1.00 0.00 C ATOM 310 CG ASP A 22 -6.459 8.499 14.710 1.00 0.00 C ATOM 311 OD1 ASP A 22 -6.071 7.540 15.408 1.00 0.00 O ATOM 312 OD2 ASP A 22 -7.662 8.812 14.583 1.00 0.00 O ATOM 0 H ASP A 22 -3.376 10.212 12.824 1.00 0.00 H new ATOM 0 HA ASP A 22 -3.941 7.784 13.735 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -4.815 9.868 14.704 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -5.920 10.068 13.358 1.00 0.00 H new ATOM 317 N GLY A 23 -6.271 8.306 11.444 1.00 0.00 N ATOM 318 CA GLY A 23 -7.124 7.619 10.491 1.00 0.00 C ATOM 319 C GLY A 23 -7.236 8.360 9.174 1.00 0.00 C ATOM 320 O GLY A 23 -8.334 8.723 8.749 1.00 0.00 O ATOM 0 H GLY A 23 -6.448 9.306 11.534 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -6.729 6.619 10.309 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -8.118 7.496 10.921 1.00 0.00 H new ATOM 324 N LEU A 24 -6.099 8.588 8.526 1.00 0.00 N ATOM 325 CA LEU A 24 -6.074 9.293 7.249 1.00 0.00 C ATOM 326 C LEU A 24 -5.225 8.542 6.229 1.00 0.00 C ATOM 327 O LEU A 24 -4.127 8.079 6.540 1.00 0.00 O ATOM 328 CB LEU A 24 -5.530 10.711 7.438 1.00 0.00 C ATOM 329 CG LEU A 24 -6.389 11.653 8.282 1.00 0.00 C ATOM 330 CD1 LEU A 24 -5.517 12.671 9.000 1.00 0.00 C ATOM 331 CD2 LEU A 24 -7.424 12.353 7.413 1.00 0.00 C ATOM 0 H LEU A 24 -5.182 8.295 8.864 1.00 0.00 H new ATOM 0 HA LEU A 24 -7.095 9.349 6.873 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -4.544 10.642 7.897 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -5.393 11.160 6.454 1.00 0.00 H new ATOM 0 HG LEU A 24 -6.914 11.061 9.032 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -6.146 13.333 9.596 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -4.815 12.153 9.653 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -4.964 13.258 8.267 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -8.026 13.019 8.030 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -6.919 12.932 6.640 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -8.069 11.609 6.945 1.00 0.00 H new ATOM 343 N LEU A 25 -5.739 8.426 5.010 1.00 0.00 N ATOM 344 CA LEU A 25 -5.028 7.732 3.942 1.00 0.00 C ATOM 345 C LEU A 25 -4.210 8.712 3.106 1.00 0.00 C ATOM 346 O LEU A 25 -4.686 9.792 2.756 1.00 0.00 O ATOM 347 CB LEU A 25 -6.016 6.982 3.047 1.00 0.00 C ATOM 348 CG LEU A 25 -6.926 5.974 3.749 1.00 0.00 C ATOM 349 CD1 LEU A 25 -7.908 5.363 2.762 1.00 0.00 C ATOM 350 CD2 LEU A 25 -6.100 4.889 4.424 1.00 0.00 C ATOM 0 H LEU A 25 -6.646 8.804 4.736 1.00 0.00 H new ATOM 0 HA LEU A 25 -4.346 7.015 4.400 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -6.643 7.714 2.538 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -5.451 6.457 2.277 1.00 0.00 H new ATOM 0 HG LEU A 25 -7.494 6.500 4.516 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -8.547 4.648 3.280 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -8.523 6.150 2.326 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -7.359 4.852 1.971 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -6.765 4.181 4.919 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -5.505 4.366 3.675 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -5.438 5.342 5.162 1.00 0.00 H new ATOM 362 N TYR A 26 -2.979 8.328 2.789 1.00 0.00 N ATOM 363 CA TYR A 26 -2.095 9.172 1.995 1.00 0.00 C ATOM 364 C TYR A 26 -1.753 8.505 0.667 1.00 0.00 C ATOM 365 O TYR A 26 -1.707 7.278 0.568 1.00 0.00 O ATOM 366 CB TYR A 26 -0.813 9.476 2.771 1.00 0.00 C ATOM 367 CG TYR A 26 -1.015 10.436 3.922 1.00 0.00 C ATOM 368 CD1 TYR A 26 -2.022 10.229 4.856 1.00 0.00 C ATOM 369 CD2 TYR A 26 -0.197 11.549 4.076 1.00 0.00 C ATOM 370 CE1 TYR A 26 -2.210 11.104 5.909 1.00 0.00 C ATOM 371 CE2 TYR A 26 -0.377 12.428 5.127 1.00 0.00 C ATOM 372 CZ TYR A 26 -1.385 12.201 6.040 1.00 0.00 C ATOM 373 OH TYR A 26 -1.569 13.074 7.088 1.00 0.00 O ATOM 0 H TYR A 26 -2.570 7.437 3.070 1.00 0.00 H new ATOM 0 HA TYR A 26 -2.616 10.107 1.788 1.00 0.00 H new ATOM 0 HB2 TYR A 26 -0.401 8.543 3.155 1.00 0.00 H new ATOM 0 HB3 TYR A 26 -0.074 9.893 2.087 1.00 0.00 H new ATOM 0 HD1 TYR A 26 -2.669 9.370 4.758 1.00 0.00 H new ATOM 0 HD2 TYR A 26 0.593 11.730 3.362 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -2.999 10.929 6.626 1.00 0.00 H new ATOM 0 HE2 TYR A 26 0.268 13.288 5.233 1.00 0.00 H new ATOM 0 HH TYR A 26 -1.202 12.682 7.908 1.00 0.00 H new ATOM 383 N LEU A 27 -1.513 9.322 -0.353 1.00 0.00 N ATOM 384 CA LEU A 27 -1.173 8.813 -1.678 1.00 0.00 C ATOM 385 C LEU A 27 0.216 8.183 -1.680 1.00 0.00 C ATOM 386 O LEU A 27 1.211 8.851 -1.400 1.00 0.00 O ATOM 387 CB LEU A 27 -1.237 9.939 -2.711 1.00 0.00 C ATOM 388 CG LEU A 27 -1.460 9.508 -4.161 1.00 0.00 C ATOM 389 CD1 LEU A 27 -1.642 10.724 -5.056 1.00 0.00 C ATOM 390 CD2 LEU A 27 -0.298 8.654 -4.648 1.00 0.00 C ATOM 0 H LEU A 27 -1.547 10.339 -0.288 1.00 0.00 H new ATOM 0 HA LEU A 27 -1.900 8.045 -1.942 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -2.040 10.620 -2.428 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -0.307 10.505 -2.660 1.00 0.00 H new ATOM 0 HG LEU A 27 -2.369 8.909 -4.207 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -1.800 10.399 -6.084 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -2.506 11.297 -4.720 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -0.751 11.349 -5.006 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -0.474 8.356 -5.682 1.00 0.00 H new ATOM 0 HD22 LEU A 27 0.626 9.229 -4.588 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -0.213 7.765 -4.024 1.00 0.00 H new ATOM 402 N GLY A 28 0.276 6.894 -1.999 1.00 0.00 N ATOM 403 CA GLY A 28 1.549 6.197 -2.033 1.00 0.00 C ATOM 404 C GLY A 28 1.666 5.262 -3.221 1.00 0.00 C ATOM 405 O GLY A 28 0.659 4.856 -3.803 1.00 0.00 O ATOM 0 H GLY A 28 -0.534 6.320 -2.234 1.00 0.00 H new ATOM 0 HA2 GLY A 28 2.358 6.926 -2.067 1.00 0.00 H new ATOM 0 HA3 GLY A 28 1.672 5.627 -1.112 1.00 0.00 H new ATOM 409 N THR A 29 2.898 4.920 -3.584 1.00 0.00 N ATOM 410 CA THR A 29 3.143 4.030 -4.711 1.00 0.00 C ATOM 411 C THR A 29 3.916 2.790 -4.275 1.00 0.00 C ATOM 412 O THR A 29 4.946 2.893 -3.608 1.00 0.00 O ATOM 413 CB THR A 29 3.926 4.742 -5.830 1.00 0.00 C ATOM 414 OG1 THR A 29 3.231 5.926 -6.237 1.00 0.00 O ATOM 415 CG2 THR A 29 4.117 3.823 -7.027 1.00 0.00 C ATOM 0 H THR A 29 3.742 5.246 -3.113 1.00 0.00 H new ATOM 0 HA THR A 29 2.168 3.731 -5.094 1.00 0.00 H new ATOM 0 HB THR A 29 4.907 5.013 -5.440 1.00 0.00 H new ATOM 0 HG1 THR A 29 3.736 6.374 -6.947 1.00 0.00 H new ATOM 0 HG21 THR A 29 4.673 4.348 -7.804 1.00 0.00 H new ATOM 0 HG22 THR A 29 4.672 2.937 -6.720 1.00 0.00 H new ATOM 0 HG23 THR A 29 3.143 3.525 -7.416 1.00 0.00 H new ATOM 423 N ILE A 30 3.414 1.621 -4.657 1.00 0.00 N ATOM 424 CA ILE A 30 4.060 0.362 -4.306 1.00 0.00 C ATOM 425 C ILE A 30 5.461 0.278 -4.903 1.00 0.00 C ATOM 426 O ILE A 30 5.632 -0.099 -6.063 1.00 0.00 O ATOM 427 CB ILE A 30 3.236 -0.847 -4.787 1.00 0.00 C ATOM 428 CG1 ILE A 30 1.823 -0.793 -4.203 1.00 0.00 C ATOM 429 CG2 ILE A 30 3.925 -2.146 -4.399 1.00 0.00 C ATOM 430 CD1 ILE A 30 1.765 -1.125 -2.728 1.00 0.00 C ATOM 0 H ILE A 30 2.563 1.519 -5.209 1.00 0.00 H new ATOM 0 HA ILE A 30 4.129 0.335 -3.218 1.00 0.00 H new ATOM 0 HB ILE A 30 3.162 -0.808 -5.874 1.00 0.00 H new ATOM 0 HG12 ILE A 30 1.412 0.204 -4.359 1.00 0.00 H new ATOM 0 HG13 ILE A 30 1.186 -1.489 -4.749 1.00 0.00 H new ATOM 0 HG21 ILE A 30 3.330 -2.991 -4.746 1.00 0.00 H new ATOM 0 HG22 ILE A 30 4.913 -2.185 -4.858 1.00 0.00 H new ATOM 0 HG23 ILE A 30 4.026 -2.194 -3.315 1.00 0.00 H new ATOM 0 HD11 ILE A 30 0.733 -1.067 -2.382 1.00 0.00 H new ATOM 0 HD12 ILE A 30 2.145 -2.134 -2.567 1.00 0.00 H new ATOM 0 HD13 ILE A 30 2.375 -0.414 -2.171 1.00 0.00 H new ATOM 442 N LYS A 31 6.461 0.629 -4.103 1.00 0.00 N ATOM 443 CA LYS A 31 7.849 0.590 -4.549 1.00 0.00 C ATOM 444 C LYS A 31 8.425 -0.815 -4.414 1.00 0.00 C ATOM 445 O LYS A 31 9.100 -1.311 -5.316 1.00 0.00 O ATOM 446 CB LYS A 31 8.693 1.580 -3.743 1.00 0.00 C ATOM 447 CG LYS A 31 8.020 2.925 -3.535 1.00 0.00 C ATOM 448 CD LYS A 31 7.340 3.411 -4.804 1.00 0.00 C ATOM 449 CE LYS A 31 8.355 3.838 -5.852 1.00 0.00 C ATOM 450 NZ LYS A 31 9.096 5.063 -5.440 1.00 0.00 N ATOM 0 H LYS A 31 6.337 0.944 -3.141 1.00 0.00 H new ATOM 0 HA LYS A 31 7.875 0.873 -5.601 1.00 0.00 H new ATOM 0 HB2 LYS A 31 8.921 1.143 -2.771 1.00 0.00 H new ATOM 0 HB3 LYS A 31 9.644 1.734 -4.254 1.00 0.00 H new ATOM 0 HG2 LYS A 31 7.284 2.845 -2.735 1.00 0.00 H new ATOM 0 HG3 LYS A 31 8.761 3.658 -3.215 1.00 0.00 H new ATOM 0 HD2 LYS A 31 6.711 2.618 -5.207 1.00 0.00 H new ATOM 0 HD3 LYS A 31 6.684 4.249 -4.568 1.00 0.00 H new ATOM 0 HE2 LYS A 31 9.062 3.027 -6.025 1.00 0.00 H new ATOM 0 HE3 LYS A 31 7.845 4.023 -6.797 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 9.766 5.331 -6.188 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 8.423 5.840 -5.283 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 9.617 4.874 -4.560 1.00 0.00 H new ATOM 464 N LYS A 32 8.154 -1.454 -3.280 1.00 0.00 N ATOM 465 CA LYS A 32 8.643 -2.804 -3.027 1.00 0.00 C ATOM 466 C LYS A 32 7.589 -3.638 -2.305 1.00 0.00 C ATOM 467 O LYS A 32 6.703 -3.098 -1.643 1.00 0.00 O ATOM 468 CB LYS A 32 9.927 -2.756 -2.196 1.00 0.00 C ATOM 469 CG LYS A 32 10.793 -3.995 -2.341 1.00 0.00 C ATOM 470 CD LYS A 32 11.790 -4.116 -1.201 1.00 0.00 C ATOM 471 CE LYS A 32 13.091 -3.395 -1.520 1.00 0.00 C ATOM 472 NZ LYS A 32 13.925 -4.159 -2.489 1.00 0.00 N ATOM 0 H LYS A 32 7.598 -1.058 -2.522 1.00 0.00 H new ATOM 0 HA LYS A 32 8.856 -3.272 -3.988 1.00 0.00 H new ATOM 0 HB2 LYS A 32 10.507 -1.881 -2.490 1.00 0.00 H new ATOM 0 HB3 LYS A 32 9.665 -2.627 -1.146 1.00 0.00 H new ATOM 0 HG2 LYS A 32 10.159 -4.882 -2.367 1.00 0.00 H new ATOM 0 HG3 LYS A 32 11.327 -3.957 -3.290 1.00 0.00 H new ATOM 0 HD2 LYS A 32 11.356 -3.701 -0.291 1.00 0.00 H new ATOM 0 HD3 LYS A 32 11.995 -5.169 -1.005 1.00 0.00 H new ATOM 0 HE2 LYS A 32 12.869 -2.410 -1.930 1.00 0.00 H new ATOM 0 HE3 LYS A 32 13.654 -3.238 -0.600 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 14.874 -3.736 -2.539 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 14.003 -5.148 -2.176 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 13.482 -4.127 -3.429 1.00 0.00 H new ATOM 486 N VAL A 33 7.692 -4.957 -2.437 1.00 0.00 N ATOM 487 CA VAL A 33 6.750 -5.865 -1.795 1.00 0.00 C ATOM 488 C VAL A 33 7.471 -7.052 -1.166 1.00 0.00 C ATOM 489 O VAL A 33 8.064 -7.873 -1.866 1.00 0.00 O ATOM 490 CB VAL A 33 5.703 -6.387 -2.797 1.00 0.00 C ATOM 491 CG1 VAL A 33 6.378 -6.875 -4.070 1.00 0.00 C ATOM 492 CG2 VAL A 33 4.869 -7.494 -2.168 1.00 0.00 C ATOM 0 H VAL A 33 8.419 -5.420 -2.983 1.00 0.00 H new ATOM 0 HA VAL A 33 6.244 -5.296 -1.015 1.00 0.00 H new ATOM 0 HB VAL A 33 5.036 -5.566 -3.060 1.00 0.00 H new ATOM 0 HG11 VAL A 33 5.622 -7.240 -4.766 1.00 0.00 H new ATOM 0 HG12 VAL A 33 6.927 -6.053 -4.529 1.00 0.00 H new ATOM 0 HG13 VAL A 33 7.069 -7.683 -3.829 1.00 0.00 H new ATOM 0 HG21 VAL A 33 4.134 -7.851 -2.890 1.00 0.00 H new ATOM 0 HG22 VAL A 33 5.520 -8.318 -1.875 1.00 0.00 H new ATOM 0 HG23 VAL A 33 4.355 -7.107 -1.288 1.00 0.00 H new ATOM 502 N ASP A 34 7.416 -7.136 0.158 1.00 0.00 N ATOM 503 CA ASP A 34 8.063 -8.224 0.883 1.00 0.00 C ATOM 504 C ASP A 34 7.028 -9.196 1.441 1.00 0.00 C ATOM 505 O ASP A 34 6.047 -8.785 2.061 1.00 0.00 O ATOM 506 CB ASP A 34 8.924 -7.668 2.018 1.00 0.00 C ATOM 507 CG ASP A 34 10.348 -7.386 1.581 1.00 0.00 C ATOM 508 OD1 ASP A 34 10.548 -6.443 0.787 1.00 0.00 O ATOM 509 OD2 ASP A 34 11.261 -8.108 2.032 1.00 0.00 O ATOM 0 H ASP A 34 6.930 -6.464 0.752 1.00 0.00 H new ATOM 0 HA ASP A 34 8.702 -8.764 0.184 1.00 0.00 H new ATOM 0 HB2 ASP A 34 8.474 -6.749 2.395 1.00 0.00 H new ATOM 0 HB3 ASP A 34 8.935 -8.379 2.844 1.00 0.00 H new ATOM 514 N SER A 35 7.254 -10.486 1.216 1.00 0.00 N ATOM 515 CA SER A 35 6.339 -11.517 1.692 1.00 0.00 C ATOM 516 C SER A 35 6.734 -11.992 3.087 1.00 0.00 C ATOM 517 O SER A 35 5.880 -12.336 3.903 1.00 0.00 O ATOM 518 CB SER A 35 6.322 -12.701 0.724 1.00 0.00 C ATOM 519 OG SER A 35 7.429 -13.557 0.946 1.00 0.00 O ATOM 0 H SER A 35 8.063 -10.842 0.707 1.00 0.00 H new ATOM 0 HA SER A 35 5.340 -11.085 1.743 1.00 0.00 H new ATOM 0 HB2 SER A 35 5.395 -13.261 0.846 1.00 0.00 H new ATOM 0 HB3 SER A 35 6.341 -12.336 -0.303 1.00 0.00 H new ATOM 0 HG SER A 35 7.394 -14.307 0.316 1.00 0.00 H new ATOM 525 N ALA A 36 8.036 -12.007 3.353 1.00 0.00 N ATOM 526 CA ALA A 36 8.546 -12.437 4.649 1.00 0.00 C ATOM 527 C ALA A 36 7.881 -11.666 5.784 1.00 0.00 C ATOM 528 O ALA A 36 7.281 -12.258 6.681 1.00 0.00 O ATOM 529 CB ALA A 36 10.057 -12.266 4.706 1.00 0.00 C ATOM 0 H ALA A 36 8.757 -11.726 2.688 1.00 0.00 H new ATOM 0 HA ALA A 36 8.307 -13.493 4.773 1.00 0.00 H new ATOM 0 HB1 ALA A 36 10.423 -12.591 5.680 1.00 0.00 H new ATOM 0 HB2 ALA A 36 10.521 -12.867 3.924 1.00 0.00 H new ATOM 0 HB3 ALA A 36 10.310 -11.217 4.555 1.00 0.00 H new ATOM 535 N ARG A 37 7.994 -10.342 5.739 1.00 0.00 N ATOM 536 CA ARG A 37 7.405 -9.490 6.765 1.00 0.00 C ATOM 537 C ARG A 37 6.003 -9.042 6.362 1.00 0.00 C ATOM 538 O ARG A 37 5.364 -8.263 7.067 1.00 0.00 O ATOM 539 CB ARG A 37 8.291 -8.268 7.014 1.00 0.00 C ATOM 540 CG ARG A 37 9.519 -8.567 7.858 1.00 0.00 C ATOM 541 CD ARG A 37 9.139 -9.193 9.191 1.00 0.00 C ATOM 542 NE ARG A 37 10.231 -9.125 10.158 1.00 0.00 N ATOM 543 CZ ARG A 37 10.613 -8.004 10.759 1.00 0.00 C ATOM 544 NH1 ARG A 37 9.994 -6.862 10.493 1.00 0.00 N ATOM 545 NH2 ARG A 37 11.616 -8.023 11.628 1.00 0.00 N ATOM 0 H ARG A 37 8.488 -9.837 5.003 1.00 0.00 H new ATOM 0 HA ARG A 37 7.331 -10.070 7.685 1.00 0.00 H new ATOM 0 HB2 ARG A 37 8.610 -7.860 6.055 1.00 0.00 H new ATOM 0 HB3 ARG A 37 7.700 -7.496 7.508 1.00 0.00 H new ATOM 0 HG2 ARG A 37 10.181 -9.241 7.314 1.00 0.00 H new ATOM 0 HG3 ARG A 37 10.075 -7.646 8.033 1.00 0.00 H new ATOM 0 HD2 ARG A 37 8.265 -8.683 9.595 1.00 0.00 H new ATOM 0 HD3 ARG A 37 8.857 -10.234 9.035 1.00 0.00 H new ATOM 0 HE ARG A 37 10.728 -9.986 10.385 1.00 0.00 H new ATOM 0 HH11 ARG A 37 9.223 -6.843 9.826 1.00 0.00 H new ATOM 0 HH12 ARG A 37 10.289 -6.002 10.956 1.00 0.00 H new ATOM 0 HH21 ARG A 37 12.095 -8.900 11.835 1.00 0.00 H new ATOM 0 HH22 ARG A 37 11.908 -7.161 12.089 1.00 0.00 H new ATOM 559 N GLU A 38 5.534 -9.540 5.222 1.00 0.00 N ATOM 560 CA GLU A 38 4.209 -9.190 4.725 1.00 0.00 C ATOM 561 C GLU A 38 4.021 -7.675 4.698 1.00 0.00 C ATOM 562 O GLU A 38 3.032 -7.152 5.211 1.00 0.00 O ATOM 563 CB GLU A 38 3.126 -9.833 5.594 1.00 0.00 C ATOM 564 CG GLU A 38 2.854 -11.288 5.249 1.00 0.00 C ATOM 565 CD GLU A 38 1.918 -11.957 6.237 1.00 0.00 C ATOM 566 OE1 GLU A 38 0.694 -11.735 6.138 1.00 0.00 O ATOM 567 OE2 GLU A 38 2.412 -12.702 7.109 1.00 0.00 O ATOM 0 H GLU A 38 6.051 -10.186 4.626 1.00 0.00 H new ATOM 0 HA GLU A 38 4.120 -9.569 3.707 1.00 0.00 H new ATOM 0 HB2 GLU A 38 3.424 -9.766 6.640 1.00 0.00 H new ATOM 0 HB3 GLU A 38 2.202 -9.264 5.489 1.00 0.00 H new ATOM 0 HG2 GLU A 38 2.423 -11.346 4.250 1.00 0.00 H new ATOM 0 HG3 GLU A 38 3.797 -11.833 5.221 1.00 0.00 H new ATOM 574 N VAL A 39 4.978 -6.977 4.096 1.00 0.00 N ATOM 575 CA VAL A 39 4.919 -5.523 4.001 1.00 0.00 C ATOM 576 C VAL A 39 5.132 -5.057 2.565 1.00 0.00 C ATOM 577 O VAL A 39 5.391 -5.864 1.672 1.00 0.00 O ATOM 578 CB VAL A 39 5.973 -4.858 4.907 1.00 0.00 C ATOM 579 CG1 VAL A 39 6.115 -5.625 6.213 1.00 0.00 C ATOM 580 CG2 VAL A 39 7.310 -4.763 4.187 1.00 0.00 C ATOM 0 H VAL A 39 5.804 -7.395 3.667 1.00 0.00 H new ATOM 0 HA VAL A 39 3.925 -5.224 4.333 1.00 0.00 H new ATOM 0 HB VAL A 39 5.640 -3.847 5.142 1.00 0.00 H new ATOM 0 HG11 VAL A 39 6.864 -5.141 6.840 1.00 0.00 H new ATOM 0 HG12 VAL A 39 5.158 -5.636 6.734 1.00 0.00 H new ATOM 0 HG13 VAL A 39 6.426 -6.648 6.002 1.00 0.00 H new ATOM 0 HG21 VAL A 39 8.043 -4.291 4.841 1.00 0.00 H new ATOM 0 HG22 VAL A 39 7.652 -5.763 3.921 1.00 0.00 H new ATOM 0 HG23 VAL A 39 7.194 -4.167 3.282 1.00 0.00 H new ATOM 590 N CYS A 40 5.022 -3.751 2.351 1.00 0.00 N ATOM 591 CA CYS A 40 5.203 -3.176 1.022 1.00 0.00 C ATOM 592 C CYS A 40 5.787 -1.770 1.113 1.00 0.00 C ATOM 593 O CYS A 40 5.176 -0.868 1.688 1.00 0.00 O ATOM 594 CB CYS A 40 3.870 -3.141 0.274 1.00 0.00 C ATOM 595 SG CYS A 40 3.260 -4.768 -0.225 1.00 0.00 S ATOM 0 H CYS A 40 4.809 -3.070 3.080 1.00 0.00 H new ATOM 0 HA CYS A 40 5.903 -3.805 0.472 1.00 0.00 H new ATOM 0 HB2 CYS A 40 3.123 -2.663 0.908 1.00 0.00 H new ATOM 0 HB3 CYS A 40 3.980 -2.518 -0.614 1.00 0.00 H new ATOM 0 HG CYS A 40 2.851 -5.419 0.824 1.00 0.00 H new ATOM 601 N LEU A 41 6.973 -1.590 0.543 1.00 0.00 N ATOM 602 CA LEU A 41 7.641 -0.293 0.560 1.00 0.00 C ATOM 603 C LEU A 41 6.925 0.701 -0.348 1.00 0.00 C ATOM 604 O LEU A 41 6.999 0.604 -1.573 1.00 0.00 O ATOM 605 CB LEU A 41 9.099 -0.443 0.122 1.00 0.00 C ATOM 606 CG LEU A 41 9.998 0.772 0.354 1.00 0.00 C ATOM 607 CD1 LEU A 41 10.455 0.829 1.803 1.00 0.00 C ATOM 608 CD2 LEU A 41 11.195 0.737 -0.584 1.00 0.00 C ATOM 0 H LEU A 41 7.492 -2.325 0.063 1.00 0.00 H new ATOM 0 HA LEU A 41 7.612 0.090 1.580 1.00 0.00 H new ATOM 0 HB2 LEU A 41 9.530 -1.295 0.649 1.00 0.00 H new ATOM 0 HB3 LEU A 41 9.115 -0.684 -0.941 1.00 0.00 H new ATOM 0 HG LEU A 41 9.422 1.672 0.141 1.00 0.00 H new ATOM 0 HD11 LEU A 41 11.094 1.700 1.949 1.00 0.00 H new ATOM 0 HD12 LEU A 41 9.585 0.903 2.456 1.00 0.00 H new ATOM 0 HD13 LEU A 41 11.014 -0.075 2.044 1.00 0.00 H new ATOM 0 HD21 LEU A 41 11.823 1.609 -0.405 1.00 0.00 H new ATOM 0 HD22 LEU A 41 11.772 -0.170 -0.403 1.00 0.00 H new ATOM 0 HD23 LEU A 41 10.848 0.746 -1.617 1.00 0.00 H new ATOM 620 N VAL A 42 6.232 1.659 0.260 1.00 0.00 N ATOM 621 CA VAL A 42 5.505 2.673 -0.493 1.00 0.00 C ATOM 622 C VAL A 42 6.202 4.026 -0.408 1.00 0.00 C ATOM 623 O VAL A 42 6.813 4.357 0.608 1.00 0.00 O ATOM 624 CB VAL A 42 4.058 2.820 0.015 1.00 0.00 C ATOM 625 CG1 VAL A 42 3.286 3.804 -0.851 1.00 0.00 C ATOM 626 CG2 VAL A 42 3.365 1.466 0.046 1.00 0.00 C ATOM 0 H VAL A 42 6.159 1.754 1.273 1.00 0.00 H new ATOM 0 HA VAL A 42 5.486 2.342 -1.531 1.00 0.00 H new ATOM 0 HB VAL A 42 4.085 3.212 1.032 1.00 0.00 H new ATOM 0 HG11 VAL A 42 2.266 3.895 -0.477 1.00 0.00 H new ATOM 0 HG12 VAL A 42 3.773 4.778 -0.817 1.00 0.00 H new ATOM 0 HG13 VAL A 42 3.265 3.444 -1.880 1.00 0.00 H new ATOM 0 HG21 VAL A 42 2.344 1.588 0.407 1.00 0.00 H new ATOM 0 HG22 VAL A 42 3.346 1.044 -0.959 1.00 0.00 H new ATOM 0 HG23 VAL A 42 3.908 0.795 0.712 1.00 0.00 H new ATOM 636 N GLN A 43 6.104 4.805 -1.480 1.00 0.00 N ATOM 637 CA GLN A 43 6.726 6.123 -1.526 1.00 0.00 C ATOM 638 C GLN A 43 5.678 7.224 -1.406 1.00 0.00 C ATOM 639 O GLN A 43 4.547 7.072 -1.868 1.00 0.00 O ATOM 640 CB GLN A 43 7.515 6.293 -2.825 1.00 0.00 C ATOM 641 CG GLN A 43 8.023 7.709 -3.048 1.00 0.00 C ATOM 642 CD GLN A 43 7.037 8.568 -3.814 1.00 0.00 C ATOM 643 OE1 GLN A 43 5.957 8.889 -3.316 1.00 0.00 O ATOM 644 NE2 GLN A 43 7.403 8.947 -5.033 1.00 0.00 N ATOM 0 H GLN A 43 5.600 4.547 -2.328 1.00 0.00 H new ATOM 0 HA GLN A 43 7.410 6.204 -0.681 1.00 0.00 H new ATOM 0 HB2 GLN A 43 8.363 5.609 -2.817 1.00 0.00 H new ATOM 0 HB3 GLN A 43 6.882 6.007 -3.665 1.00 0.00 H new ATOM 0 HG2 GLN A 43 8.231 8.173 -2.084 1.00 0.00 H new ATOM 0 HG3 GLN A 43 8.966 7.671 -3.593 1.00 0.00 H new ATOM 0 HE21 GLN A 43 8.307 8.658 -5.407 1.00 0.00 H new ATOM 0 HE22 GLN A 43 6.780 9.527 -5.595 1.00 0.00 H new ATOM 653 N PHE A 44 6.060 8.333 -0.782 1.00 0.00 N ATOM 654 CA PHE A 44 5.153 9.460 -0.599 1.00 0.00 C ATOM 655 C PHE A 44 5.559 10.634 -1.484 1.00 0.00 C ATOM 656 O PHE A 44 6.698 10.713 -1.943 1.00 0.00 O ATOM 657 CB PHE A 44 5.133 9.894 0.868 1.00 0.00 C ATOM 658 CG PHE A 44 4.806 8.778 1.819 1.00 0.00 C ATOM 659 CD1 PHE A 44 3.772 7.898 1.545 1.00 0.00 C ATOM 660 CD2 PHE A 44 5.534 8.610 2.986 1.00 0.00 C ATOM 661 CE1 PHE A 44 3.469 6.871 2.419 1.00 0.00 C ATOM 662 CE2 PHE A 44 5.235 7.584 3.864 1.00 0.00 C ATOM 663 CZ PHE A 44 4.202 6.713 3.579 1.00 0.00 C ATOM 0 H PHE A 44 6.993 8.476 -0.394 1.00 0.00 H new ATOM 0 HA PHE A 44 4.152 9.139 -0.888 1.00 0.00 H new ATOM 0 HB2 PHE A 44 6.106 10.310 1.129 1.00 0.00 H new ATOM 0 HB3 PHE A 44 4.402 10.693 0.992 1.00 0.00 H new ATOM 0 HD1 PHE A 44 3.196 8.016 0.639 1.00 0.00 H new ATOM 0 HD2 PHE A 44 6.344 9.288 3.212 1.00 0.00 H new ATOM 0 HE1 PHE A 44 2.659 6.192 2.195 1.00 0.00 H new ATOM 0 HE2 PHE A 44 5.809 7.464 4.771 1.00 0.00 H new ATOM 0 HZ PHE A 44 3.968 5.910 4.262 1.00 0.00 H new ATOM 673 N GLU A 45 4.619 11.545 -1.718 1.00 0.00 N ATOM 674 CA GLU A 45 4.879 12.715 -2.549 1.00 0.00 C ATOM 675 C GLU A 45 6.144 13.436 -2.092 1.00 0.00 C ATOM 676 O GLU A 45 6.789 14.135 -2.873 1.00 0.00 O ATOM 677 CB GLU A 45 3.688 13.674 -2.505 1.00 0.00 C ATOM 678 CG GLU A 45 2.386 13.049 -2.977 1.00 0.00 C ATOM 679 CD GLU A 45 2.334 12.876 -4.483 1.00 0.00 C ATOM 680 OE1 GLU A 45 3.097 12.039 -5.010 1.00 0.00 O ATOM 681 OE2 GLU A 45 1.532 13.577 -5.134 1.00 0.00 O ATOM 0 H GLU A 45 3.671 11.495 -1.344 1.00 0.00 H new ATOM 0 HA GLU A 45 5.025 12.376 -3.574 1.00 0.00 H new ATOM 0 HB2 GLU A 45 3.559 14.034 -1.484 1.00 0.00 H new ATOM 0 HB3 GLU A 45 3.909 14.544 -3.124 1.00 0.00 H new ATOM 0 HG2 GLU A 45 2.259 12.078 -2.499 1.00 0.00 H new ATOM 0 HG3 GLU A 45 1.551 13.673 -2.658 1.00 0.00 H new ATOM 688 N ASP A 46 6.492 13.260 -0.822 1.00 0.00 N ATOM 689 CA ASP A 46 7.679 13.894 -0.259 1.00 0.00 C ATOM 690 C ASP A 46 8.889 12.970 -0.365 1.00 0.00 C ATOM 691 O ASP A 46 9.644 12.809 0.593 1.00 0.00 O ATOM 692 CB ASP A 46 7.437 14.273 1.203 1.00 0.00 C ATOM 693 CG ASP A 46 6.935 13.105 2.028 1.00 0.00 C ATOM 694 OD1 ASP A 46 5.982 12.430 1.584 1.00 0.00 O ATOM 695 OD2 ASP A 46 7.495 12.864 3.118 1.00 0.00 O ATOM 0 H ASP A 46 5.969 12.684 -0.163 1.00 0.00 H new ATOM 0 HA ASP A 46 7.884 14.799 -0.831 1.00 0.00 H new ATOM 0 HB2 ASP A 46 8.364 14.648 1.636 1.00 0.00 H new ATOM 0 HB3 ASP A 46 6.712 15.085 1.250 1.00 0.00 H new ATOM 700 N ASP A 47 9.065 12.366 -1.535 1.00 0.00 N ATOM 701 CA ASP A 47 10.183 11.459 -1.766 1.00 0.00 C ATOM 702 C ASP A 47 10.460 10.612 -0.528 1.00 0.00 C ATOM 703 O ASP A 47 11.588 10.170 -0.306 1.00 0.00 O ATOM 704 CB ASP A 47 11.436 12.246 -2.152 1.00 0.00 C ATOM 705 CG ASP A 47 11.491 12.557 -3.635 1.00 0.00 C ATOM 706 OD1 ASP A 47 11.222 11.643 -4.443 1.00 0.00 O ATOM 707 OD2 ASP A 47 11.802 13.713 -3.987 1.00 0.00 O ATOM 0 H ASP A 47 8.448 12.488 -2.338 1.00 0.00 H new ATOM 0 HA ASP A 47 9.915 10.794 -2.587 1.00 0.00 H new ATOM 0 HB2 ASP A 47 11.465 13.178 -1.587 1.00 0.00 H new ATOM 0 HB3 ASP A 47 12.321 11.675 -1.870 1.00 0.00 H new ATOM 712 N SER A 48 9.425 10.391 0.276 1.00 0.00 N ATOM 713 CA SER A 48 9.558 9.601 1.495 1.00 0.00 C ATOM 714 C SER A 48 9.181 8.145 1.242 1.00 0.00 C ATOM 715 O SER A 48 8.001 7.800 1.181 1.00 0.00 O ATOM 716 CB SER A 48 8.679 10.183 2.603 1.00 0.00 C ATOM 717 OG SER A 48 9.362 11.200 3.315 1.00 0.00 O ATOM 0 H SER A 48 8.485 10.748 0.105 1.00 0.00 H new ATOM 0 HA SER A 48 10.600 9.638 1.811 1.00 0.00 H new ATOM 0 HB2 SER A 48 7.765 10.589 2.170 1.00 0.00 H new ATOM 0 HB3 SER A 48 8.382 9.390 3.290 1.00 0.00 H new ATOM 0 HG SER A 48 8.974 12.072 3.093 1.00 0.00 H new ATOM 723 N GLN A 49 10.192 7.295 1.096 1.00 0.00 N ATOM 724 CA GLN A 49 9.967 5.875 0.850 1.00 0.00 C ATOM 725 C GLN A 49 10.292 5.049 2.090 1.00 0.00 C ATOM 726 O GLN A 49 11.427 5.046 2.566 1.00 0.00 O ATOM 727 CB GLN A 49 10.816 5.400 -0.331 1.00 0.00 C ATOM 728 CG GLN A 49 10.990 6.450 -1.417 1.00 0.00 C ATOM 729 CD GLN A 49 12.048 6.069 -2.433 1.00 0.00 C ATOM 730 OE1 GLN A 49 12.721 5.047 -2.292 1.00 0.00 O ATOM 731 NE2 GLN A 49 12.201 6.890 -3.465 1.00 0.00 N ATOM 0 H GLN A 49 11.175 7.564 1.144 1.00 0.00 H new ATOM 0 HA GLN A 49 8.913 5.736 0.610 1.00 0.00 H new ATOM 0 HB2 GLN A 49 11.798 5.102 0.035 1.00 0.00 H new ATOM 0 HB3 GLN A 49 10.355 4.513 -0.765 1.00 0.00 H new ATOM 0 HG2 GLN A 49 10.039 6.600 -1.928 1.00 0.00 H new ATOM 0 HG3 GLN A 49 11.259 7.401 -0.958 1.00 0.00 H new ATOM 0 HE21 GLN A 49 11.622 7.726 -3.542 1.00 0.00 H new ATOM 0 HE22 GLN A 49 12.898 6.685 -4.181 1.00 0.00 H new ATOM 740 N PHE A 50 9.288 4.350 2.609 1.00 0.00 N ATOM 741 CA PHE A 50 9.466 3.521 3.795 1.00 0.00 C ATOM 742 C PHE A 50 8.726 2.195 3.648 1.00 0.00 C ATOM 743 O PHE A 50 8.064 1.949 2.638 1.00 0.00 O ATOM 744 CB PHE A 50 8.970 4.260 5.039 1.00 0.00 C ATOM 745 CG PHE A 50 9.611 3.787 6.313 1.00 0.00 C ATOM 746 CD1 PHE A 50 10.967 3.973 6.532 1.00 0.00 C ATOM 747 CD2 PHE A 50 8.858 3.157 7.290 1.00 0.00 C ATOM 748 CE1 PHE A 50 11.559 3.538 7.703 1.00 0.00 C ATOM 749 CE2 PHE A 50 9.445 2.720 8.463 1.00 0.00 C ATOM 750 CZ PHE A 50 10.797 2.912 8.670 1.00 0.00 C ATOM 0 H PHE A 50 8.342 4.341 2.227 1.00 0.00 H new ATOM 0 HA PHE A 50 10.530 3.312 3.905 1.00 0.00 H new ATOM 0 HB2 PHE A 50 9.162 5.326 4.919 1.00 0.00 H new ATOM 0 HB3 PHE A 50 7.890 4.138 5.118 1.00 0.00 H new ATOM 0 HD1 PHE A 50 11.567 4.463 5.780 1.00 0.00 H new ATOM 0 HD2 PHE A 50 7.800 3.005 7.134 1.00 0.00 H new ATOM 0 HE1 PHE A 50 12.617 3.688 7.862 1.00 0.00 H new ATOM 0 HE2 PHE A 50 8.847 2.229 9.217 1.00 0.00 H new ATOM 0 HZ PHE A 50 11.257 2.573 9.586 1.00 0.00 H new ATOM 760 N LEU A 51 8.841 1.344 4.662 1.00 0.00 N ATOM 761 CA LEU A 51 8.183 0.042 4.647 1.00 0.00 C ATOM 762 C LEU A 51 6.802 0.123 5.288 1.00 0.00 C ATOM 763 O LEU A 51 6.677 0.338 6.493 1.00 0.00 O ATOM 764 CB LEU A 51 9.039 -0.992 5.380 1.00 0.00 C ATOM 765 CG LEU A 51 10.286 -1.478 4.640 1.00 0.00 C ATOM 766 CD1 LEU A 51 11.174 -2.291 5.569 1.00 0.00 C ATOM 767 CD2 LEU A 51 9.895 -2.298 3.419 1.00 0.00 C ATOM 0 H LEU A 51 9.384 1.532 5.505 1.00 0.00 H new ATOM 0 HA LEU A 51 8.063 -0.266 3.608 1.00 0.00 H new ATOM 0 HB2 LEU A 51 9.350 -0.566 6.334 1.00 0.00 H new ATOM 0 HB3 LEU A 51 8.415 -1.857 5.605 1.00 0.00 H new ATOM 0 HG LEU A 51 10.849 -0.607 4.303 1.00 0.00 H new ATOM 0 HD11 LEU A 51 12.056 -2.629 5.026 1.00 0.00 H new ATOM 0 HD12 LEU A 51 11.482 -1.672 6.412 1.00 0.00 H new ATOM 0 HD13 LEU A 51 10.621 -3.156 5.936 1.00 0.00 H new ATOM 0 HD21 LEU A 51 10.794 -2.636 2.904 1.00 0.00 H new ATOM 0 HD22 LEU A 51 9.310 -3.163 3.733 1.00 0.00 H new ATOM 0 HD23 LEU A 51 9.300 -1.684 2.744 1.00 0.00 H new ATOM 779 N VAL A 52 5.766 -0.054 4.473 1.00 0.00 N ATOM 780 CA VAL A 52 4.393 -0.004 4.961 1.00 0.00 C ATOM 781 C VAL A 52 3.764 -1.393 4.976 1.00 0.00 C ATOM 782 O VAL A 52 3.657 -2.049 3.938 1.00 0.00 O ATOM 783 CB VAL A 52 3.524 0.931 4.100 1.00 0.00 C ATOM 784 CG1 VAL A 52 2.159 1.134 4.740 1.00 0.00 C ATOM 785 CG2 VAL A 52 4.226 2.265 3.888 1.00 0.00 C ATOM 0 H VAL A 52 5.852 -0.233 3.473 1.00 0.00 H new ATOM 0 HA VAL A 52 4.434 0.385 5.978 1.00 0.00 H new ATOM 0 HB VAL A 52 3.375 0.465 3.126 1.00 0.00 H new ATOM 0 HG11 VAL A 52 1.560 1.798 4.117 1.00 0.00 H new ATOM 0 HG12 VAL A 52 1.655 0.172 4.835 1.00 0.00 H new ATOM 0 HG13 VAL A 52 2.283 1.578 5.728 1.00 0.00 H new ATOM 0 HG21 VAL A 52 3.598 2.914 3.277 1.00 0.00 H new ATOM 0 HG22 VAL A 52 4.407 2.738 4.853 1.00 0.00 H new ATOM 0 HG23 VAL A 52 5.177 2.099 3.382 1.00 0.00 H new ATOM 795 N LEU A 53 3.350 -1.837 6.157 1.00 0.00 N ATOM 796 CA LEU A 53 2.731 -3.149 6.308 1.00 0.00 C ATOM 797 C LEU A 53 1.621 -3.348 5.280 1.00 0.00 C ATOM 798 O LEU A 53 1.183 -2.397 4.633 1.00 0.00 O ATOM 799 CB LEU A 53 2.168 -3.310 7.721 1.00 0.00 C ATOM 800 CG LEU A 53 3.134 -3.006 8.867 1.00 0.00 C ATOM 801 CD1 LEU A 53 2.386 -2.927 10.188 1.00 0.00 C ATOM 802 CD2 LEU A 53 4.230 -4.059 8.934 1.00 0.00 C ATOM 0 H LEU A 53 3.432 -1.307 7.025 1.00 0.00 H new ATOM 0 HA LEU A 53 3.497 -3.906 6.141 1.00 0.00 H new ATOM 0 HB2 LEU A 53 1.300 -2.658 7.821 1.00 0.00 H new ATOM 0 HB3 LEU A 53 1.812 -4.334 7.834 1.00 0.00 H new ATOM 0 HG LEU A 53 3.599 -2.038 8.678 1.00 0.00 H new ATOM 0 HD11 LEU A 53 3.089 -2.710 10.992 1.00 0.00 H new ATOM 0 HD12 LEU A 53 1.639 -2.135 10.136 1.00 0.00 H new ATOM 0 HD13 LEU A 53 1.893 -3.879 10.384 1.00 0.00 H new ATOM 0 HD21 LEU A 53 4.908 -3.827 9.755 1.00 0.00 H new ATOM 0 HD22 LEU A 53 3.783 -5.039 9.099 1.00 0.00 H new ATOM 0 HD23 LEU A 53 4.785 -4.066 7.996 1.00 0.00 H new ATOM 814 N TRP A 54 1.170 -4.589 5.138 1.00 0.00 N ATOM 815 CA TRP A 54 0.109 -4.913 4.191 1.00 0.00 C ATOM 816 C TRP A 54 -1.241 -4.415 4.694 1.00 0.00 C ATOM 817 O TRP A 54 -2.103 -4.023 3.907 1.00 0.00 O ATOM 818 CB TRP A 54 0.053 -6.422 3.952 1.00 0.00 C ATOM 819 CG TRP A 54 1.156 -6.926 3.072 1.00 0.00 C ATOM 820 CD1 TRP A 54 2.219 -6.211 2.599 1.00 0.00 C ATOM 821 CD2 TRP A 54 1.303 -8.254 2.557 1.00 0.00 C ATOM 822 NE1 TRP A 54 3.019 -7.014 1.822 1.00 0.00 N ATOM 823 CE2 TRP A 54 2.479 -8.272 1.781 1.00 0.00 C ATOM 824 CE3 TRP A 54 0.558 -9.430 2.677 1.00 0.00 C ATOM 825 CZ2 TRP A 54 2.922 -9.420 1.129 1.00 0.00 C ATOM 826 CZ3 TRP A 54 0.999 -10.568 2.030 1.00 0.00 C ATOM 827 CH2 TRP A 54 2.173 -10.557 1.264 1.00 0.00 C ATOM 0 H TRP A 54 1.522 -5.387 5.666 1.00 0.00 H new ATOM 0 HA TRP A 54 0.332 -4.412 3.249 1.00 0.00 H new ATOM 0 HB2 TRP A 54 0.100 -6.936 4.912 1.00 0.00 H new ATOM 0 HB3 TRP A 54 -0.906 -6.676 3.501 1.00 0.00 H new ATOM 0 HD1 TRP A 54 2.404 -5.167 2.805 1.00 0.00 H new ATOM 0 HE1 TRP A 54 3.876 -6.721 1.352 1.00 0.00 H new ATOM 0 HE3 TRP A 54 -0.347 -9.449 3.266 1.00 0.00 H new ATOM 0 HZ2 TRP A 54 3.825 -9.413 0.537 1.00 0.00 H new ATOM 0 HZ3 TRP A 54 0.430 -11.482 2.116 1.00 0.00 H new ATOM 0 HH2 TRP A 54 2.492 -11.463 0.771 1.00 0.00 H new ATOM 838 N LYS A 55 -1.419 -4.431 6.011 1.00 0.00 N ATOM 839 CA LYS A 55 -2.664 -3.980 6.621 1.00 0.00 C ATOM 840 C LYS A 55 -2.726 -2.457 6.668 1.00 0.00 C ATOM 841 O LYS A 55 -3.788 -1.863 6.481 1.00 0.00 O ATOM 842 CB LYS A 55 -2.800 -4.551 8.034 1.00 0.00 C ATOM 843 CG LYS A 55 -1.493 -4.580 8.806 1.00 0.00 C ATOM 844 CD LYS A 55 -1.727 -4.465 10.303 1.00 0.00 C ATOM 845 CE LYS A 55 -2.036 -3.032 10.710 1.00 0.00 C ATOM 846 NZ LYS A 55 -3.480 -2.708 10.545 1.00 0.00 N ATOM 0 H LYS A 55 -0.716 -4.752 6.677 1.00 0.00 H new ATOM 0 HA LYS A 55 -3.491 -4.341 6.009 1.00 0.00 H new ATOM 0 HB2 LYS A 55 -3.527 -3.957 8.588 1.00 0.00 H new ATOM 0 HB3 LYS A 55 -3.198 -5.564 7.971 1.00 0.00 H new ATOM 0 HG2 LYS A 55 -0.962 -5.507 8.590 1.00 0.00 H new ATOM 0 HG3 LYS A 55 -0.854 -3.762 8.473 1.00 0.00 H new ATOM 0 HD2 LYS A 55 -2.553 -5.113 10.594 1.00 0.00 H new ATOM 0 HD3 LYS A 55 -0.844 -4.814 10.838 1.00 0.00 H new ATOM 0 HE2 LYS A 55 -1.746 -2.879 11.750 1.00 0.00 H new ATOM 0 HE3 LYS A 55 -1.439 -2.347 10.108 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 -3.779 -2.058 11.300 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 -3.631 -2.257 9.620 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 -4.040 -3.582 10.599 1.00 0.00 H new ATOM 860 N ASP A 56 -1.581 -1.830 6.918 1.00 0.00 N ATOM 861 CA ASP A 56 -1.505 -0.376 6.987 1.00 0.00 C ATOM 862 C ASP A 56 -1.828 0.250 5.634 1.00 0.00 C ATOM 863 O ASP A 56 -2.158 1.434 5.550 1.00 0.00 O ATOM 864 CB ASP A 56 -0.113 0.062 7.446 1.00 0.00 C ATOM 865 CG ASP A 56 0.174 -0.332 8.882 1.00 0.00 C ATOM 866 OD1 ASP A 56 -0.742 -0.215 9.724 1.00 0.00 O ATOM 867 OD2 ASP A 56 1.313 -0.759 9.163 1.00 0.00 O ATOM 0 H ASP A 56 -0.693 -2.307 7.076 1.00 0.00 H new ATOM 0 HA ASP A 56 -2.243 -0.032 7.712 1.00 0.00 H new ATOM 0 HB2 ASP A 56 0.638 -0.383 6.793 1.00 0.00 H new ATOM 0 HB3 ASP A 56 -0.024 1.144 7.344 1.00 0.00 H new ATOM 872 N ILE A 57 -1.729 -0.551 4.579 1.00 0.00 N ATOM 873 CA ILE A 57 -2.011 -0.074 3.230 1.00 0.00 C ATOM 874 C ILE A 57 -3.498 -0.182 2.909 1.00 0.00 C ATOM 875 O ILE A 57 -4.198 -1.042 3.442 1.00 0.00 O ATOM 876 CB ILE A 57 -1.211 -0.863 2.176 1.00 0.00 C ATOM 877 CG1 ILE A 57 0.289 -0.632 2.365 1.00 0.00 C ATOM 878 CG2 ILE A 57 -1.643 -0.461 0.774 1.00 0.00 C ATOM 879 CD1 ILE A 57 1.141 -1.805 1.932 1.00 0.00 C ATOM 0 H ILE A 57 -1.456 -1.532 4.632 1.00 0.00 H new ATOM 0 HA ILE A 57 -1.709 0.973 3.195 1.00 0.00 H new ATOM 0 HB ILE A 57 -1.414 -1.926 2.307 1.00 0.00 H new ATOM 0 HG12 ILE A 57 0.586 0.251 1.799 1.00 0.00 H new ATOM 0 HG13 ILE A 57 0.486 -0.419 3.416 1.00 0.00 H new ATOM 0 HG21 ILE A 57 -1.069 -1.027 0.040 1.00 0.00 H new ATOM 0 HG22 ILE A 57 -2.705 -0.672 0.646 1.00 0.00 H new ATOM 0 HG23 ILE A 57 -1.465 0.605 0.630 1.00 0.00 H new ATOM 0 HD11 ILE A 57 2.193 -1.570 2.095 1.00 0.00 H new ATOM 0 HD12 ILE A 57 0.871 -2.685 2.515 1.00 0.00 H new ATOM 0 HD13 ILE A 57 0.973 -2.005 0.874 1.00 0.00 H new ATOM 891 N SER A 58 -3.973 0.697 2.032 1.00 0.00 N ATOM 892 CA SER A 58 -5.378 0.703 1.640 1.00 0.00 C ATOM 893 C SER A 58 -5.518 0.802 0.124 1.00 0.00 C ATOM 894 O SER A 58 -4.730 1.459 -0.556 1.00 0.00 O ATOM 895 CB SER A 58 -6.111 1.867 2.309 1.00 0.00 C ATOM 896 OG SER A 58 -6.586 1.501 3.593 1.00 0.00 O ATOM 0 H SER A 58 -3.406 1.414 1.580 1.00 0.00 H new ATOM 0 HA SER A 58 -5.826 -0.235 1.968 1.00 0.00 H new ATOM 0 HB2 SER A 58 -5.440 2.721 2.396 1.00 0.00 H new ATOM 0 HB3 SER A 58 -6.947 2.181 1.684 1.00 0.00 H new ATOM 0 HG SER A 58 -7.182 2.201 3.933 1.00 0.00 H new ATOM 902 N PRO A 59 -6.547 0.134 -0.419 1.00 0.00 N ATOM 903 CA PRO A 59 -6.817 0.131 -1.859 1.00 0.00 C ATOM 904 C PRO A 59 -7.305 1.486 -2.361 1.00 0.00 C ATOM 905 O PRO A 59 -8.251 2.055 -1.817 1.00 0.00 O ATOM 906 CB PRO A 59 -7.916 -0.924 -2.012 1.00 0.00 C ATOM 907 CG PRO A 59 -8.593 -0.960 -0.686 1.00 0.00 C ATOM 908 CD PRO A 59 -7.526 -0.670 0.333 1.00 0.00 C ATOM 0 HA PRO A 59 -5.920 -0.081 -2.441 1.00 0.00 H new ATOM 0 HB2 PRO A 59 -8.614 -0.657 -2.806 1.00 0.00 H new ATOM 0 HB3 PRO A 59 -7.498 -1.897 -2.270 1.00 0.00 H new ATOM 0 HG2 PRO A 59 -9.392 -0.220 -0.636 1.00 0.00 H new ATOM 0 HG3 PRO A 59 -9.049 -1.934 -0.507 1.00 0.00 H new ATOM 0 HD2 PRO A 59 -7.924 -0.123 1.187 1.00 0.00 H new ATOM 0 HD3 PRO A 59 -7.081 -1.586 0.721 1.00 0.00 H new ATOM 916 N ALA A 60 -6.655 1.996 -3.401 1.00 0.00 N ATOM 917 CA ALA A 60 -7.025 3.283 -3.977 1.00 0.00 C ATOM 918 C ALA A 60 -8.194 3.135 -4.944 1.00 0.00 C ATOM 919 O ALA A 60 -8.080 2.472 -5.974 1.00 0.00 O ATOM 920 CB ALA A 60 -5.830 3.909 -4.681 1.00 0.00 C ATOM 0 H ALA A 60 -5.869 1.538 -3.862 1.00 0.00 H new ATOM 0 HA ALA A 60 -7.340 3.940 -3.166 1.00 0.00 H new ATOM 0 HB1 ALA A 60 -6.121 4.870 -5.106 1.00 0.00 H new ATOM 0 HB2 ALA A 60 -5.023 4.059 -3.964 1.00 0.00 H new ATOM 0 HB3 ALA A 60 -5.489 3.247 -5.478 1.00 0.00 H new ATOM 926 N ALA A 61 -9.318 3.758 -4.606 1.00 0.00 N ATOM 927 CA ALA A 61 -10.508 3.697 -5.446 1.00 0.00 C ATOM 928 C ALA A 61 -11.081 5.089 -5.689 1.00 0.00 C ATOM 929 O ALA A 61 -12.245 5.236 -6.063 1.00 0.00 O ATOM 930 CB ALA A 61 -11.557 2.796 -4.810 1.00 0.00 C ATOM 0 H ALA A 61 -9.430 4.311 -3.756 1.00 0.00 H new ATOM 0 HA ALA A 61 -10.221 3.278 -6.410 1.00 0.00 H new ATOM 0 HB1 ALA A 61 -12.440 2.760 -5.448 1.00 0.00 H new ATOM 0 HB2 ALA A 61 -11.151 1.791 -4.694 1.00 0.00 H new ATOM 0 HB3 ALA A 61 -11.832 3.191 -3.832 1.00 0.00 H new ATOM 936 N LEU A 62 -10.256 6.108 -5.474 1.00 0.00 N ATOM 937 CA LEU A 62 -10.681 7.490 -5.670 1.00 0.00 C ATOM 938 C LEU A 62 -9.919 8.136 -6.822 1.00 0.00 C ATOM 939 O LEU A 62 -8.722 8.405 -6.715 1.00 0.00 O ATOM 940 CB LEU A 62 -10.469 8.296 -4.387 1.00 0.00 C ATOM 941 CG LEU A 62 -10.558 9.816 -4.527 1.00 0.00 C ATOM 942 CD1 LEU A 62 -11.983 10.240 -4.848 1.00 0.00 C ATOM 943 CD2 LEU A 62 -10.070 10.498 -3.257 1.00 0.00 C ATOM 0 H LEU A 62 -9.290 6.004 -5.164 1.00 0.00 H new ATOM 0 HA LEU A 62 -11.742 7.486 -5.918 1.00 0.00 H new ATOM 0 HB2 LEU A 62 -11.209 7.975 -3.654 1.00 0.00 H new ATOM 0 HB3 LEU A 62 -9.489 8.045 -3.982 1.00 0.00 H new ATOM 0 HG LEU A 62 -9.915 10.124 -5.351 1.00 0.00 H new ATOM 0 HD11 LEU A 62 -12.027 11.325 -4.944 1.00 0.00 H new ATOM 0 HD12 LEU A 62 -12.297 9.780 -5.785 1.00 0.00 H new ATOM 0 HD13 LEU A 62 -12.647 9.920 -4.046 1.00 0.00 H new ATOM 0 HD21 LEU A 62 -10.140 11.579 -3.375 1.00 0.00 H new ATOM 0 HD22 LEU A 62 -10.687 10.184 -2.415 1.00 0.00 H new ATOM 0 HD23 LEU A 62 -9.033 10.220 -3.070 1.00 0.00 H new ATOM 955 N SER A 63 -10.620 8.385 -7.923 1.00 0.00 N ATOM 956 CA SER A 63 -10.009 8.999 -9.097 1.00 0.00 C ATOM 957 C SER A 63 -10.865 10.151 -9.614 1.00 0.00 C ATOM 958 O SER A 63 -12.093 10.091 -9.582 1.00 0.00 O ATOM 959 CB SER A 63 -9.815 7.957 -10.200 1.00 0.00 C ATOM 960 OG SER A 63 -11.027 7.278 -10.480 1.00 0.00 O ATOM 0 H SER A 63 -11.612 8.171 -8.027 1.00 0.00 H new ATOM 0 HA SER A 63 -9.036 9.395 -8.806 1.00 0.00 H new ATOM 0 HB2 SER A 63 -9.450 8.444 -11.104 1.00 0.00 H new ATOM 0 HB3 SER A 63 -9.054 7.238 -9.896 1.00 0.00 H new ATOM 0 HG SER A 63 -10.876 6.619 -11.189 1.00 0.00 H new ATOM 966 N GLY A 64 -10.205 11.202 -10.092 1.00 0.00 N ATOM 967 CA GLY A 64 -10.919 12.354 -10.610 1.00 0.00 C ATOM 968 C GLY A 64 -9.991 13.384 -11.223 1.00 0.00 C ATOM 969 O GLY A 64 -9.919 13.538 -12.442 1.00 0.00 O ATOM 0 H GLY A 64 -9.188 11.276 -10.130 1.00 0.00 H new ATOM 0 HA2 GLY A 64 -11.638 12.025 -11.360 1.00 0.00 H new ATOM 0 HA3 GLY A 64 -11.489 12.817 -9.804 1.00 0.00 H new ATOM 973 N PRO A 65 -9.261 14.113 -10.366 1.00 0.00 N ATOM 974 CA PRO A 65 -8.321 15.148 -10.808 1.00 0.00 C ATOM 975 C PRO A 65 -7.098 14.561 -11.503 1.00 0.00 C ATOM 976 O PRO A 65 -6.401 15.254 -12.244 1.00 0.00 O ATOM 977 CB PRO A 65 -7.915 15.839 -9.503 1.00 0.00 C ATOM 978 CG PRO A 65 -8.123 14.807 -8.448 1.00 0.00 C ATOM 979 CD PRO A 65 -9.297 13.984 -8.900 1.00 0.00 C ATOM 0 HA PRO A 65 -8.769 15.820 -11.540 1.00 0.00 H new ATOM 0 HB2 PRO A 65 -6.876 16.168 -9.536 1.00 0.00 H new ATOM 0 HB3 PRO A 65 -8.524 16.724 -9.317 1.00 0.00 H new ATOM 0 HG2 PRO A 65 -7.235 14.187 -8.328 1.00 0.00 H new ATOM 0 HG3 PRO A 65 -8.321 15.271 -7.482 1.00 0.00 H new ATOM 0 HD2 PRO A 65 -9.203 12.944 -8.586 1.00 0.00 H new ATOM 0 HD3 PRO A 65 -10.233 14.359 -8.487 1.00 0.00 H new ATOM 987 N SER A 66 -6.842 13.280 -11.258 1.00 0.00 N ATOM 988 CA SER A 66 -5.700 12.600 -11.858 1.00 0.00 C ATOM 989 C SER A 66 -6.020 11.133 -12.126 1.00 0.00 C ATOM 990 O SER A 66 -6.734 10.491 -11.355 1.00 0.00 O ATOM 991 CB SER A 66 -4.477 12.709 -10.945 1.00 0.00 C ATOM 992 OG SER A 66 -3.276 12.558 -11.681 1.00 0.00 O ATOM 0 H SER A 66 -7.410 12.692 -10.648 1.00 0.00 H new ATOM 0 HA SER A 66 -5.479 13.085 -12.809 1.00 0.00 H new ATOM 0 HB2 SER A 66 -4.480 13.676 -10.442 1.00 0.00 H new ATOM 0 HB3 SER A 66 -4.530 11.946 -10.169 1.00 0.00 H new ATOM 0 HG SER A 66 -2.509 12.633 -11.075 1.00 0.00 H new ATOM 998 N SER A 67 -5.486 10.608 -13.224 1.00 0.00 N ATOM 999 CA SER A 67 -5.717 9.217 -13.598 1.00 0.00 C ATOM 1000 C SER A 67 -4.919 8.275 -12.702 1.00 0.00 C ATOM 1001 O SER A 67 -3.839 8.620 -12.225 1.00 0.00 O ATOM 1002 CB SER A 67 -5.339 8.991 -15.062 1.00 0.00 C ATOM 1003 OG SER A 67 -3.966 9.264 -15.283 1.00 0.00 O ATOM 0 H SER A 67 -4.890 11.125 -13.871 1.00 0.00 H new ATOM 0 HA SER A 67 -6.778 9.002 -13.468 1.00 0.00 H new ATOM 0 HB2 SER A 67 -5.558 7.961 -15.342 1.00 0.00 H new ATOM 0 HB3 SER A 67 -5.948 9.631 -15.701 1.00 0.00 H new ATOM 0 HG SER A 67 -3.750 9.110 -16.226 1.00 0.00 H new ATOM 1009 N GLY A 68 -5.459 7.081 -12.479 1.00 0.00 N ATOM 1010 CA GLY A 68 -4.785 6.106 -11.642 1.00 0.00 C ATOM 1011 C GLY A 68 -3.287 6.085 -11.868 1.00 0.00 C ATOM 1012 O GLY A 68 -2.821 5.744 -12.955 1.00 0.00 O ATOM 0 H GLY A 68 -6.352 6.771 -12.863 1.00 0.00 H new ATOM 0 HA2 GLY A 68 -4.988 6.329 -10.595 1.00 0.00 H new ATOM 0 HA3 GLY A 68 -5.193 5.115 -11.842 1.00 0.00 H new TER 1016 GLY A 68