USER MOD reduce.3.24.130724 H: found=0, std=0, add=495, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 496 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 24 THR OG1 : rot 118:sc= 1.4 USER MOD Set 1.2: A 40 HIS : no HE2:sc= 0.149 K(o=1.5,f=-7.4!) USER MOD Set 2.1: A 10 TYR OH : rot 0:sc= 1.04 USER MOD Set 2.2: A 52 LYS NZ :NH3+ 178:sc= 1.19 (180deg=-0.0596) USER MOD Single : A 11 THR OG1 : rot 180:sc= -0.268 USER MOD Single : A 16 HIS : no HE2:sc= -3.74! C(o=-3.7!,f=-3.6!) USER MOD Single : A 18 LYS NZ :NH3+ -132:sc= -0.663 (180deg=-2.28!) USER MOD Single : A 26 GLN : amide:sc= -8.07! C(o=-8.1!,f=-9.1!) USER MOD Single : A 29 ASN : amide:sc= -1.06 K(o=-1.1,f=0) USER MOD Single : A 35 ASN : amide:sc= 0 X(o=0,f=-0.00089) USER MOD Single : A 41 THR OG1 : rot -75:sc= 1.38 USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 LYS NZ :NH3+ -166:sc= -0.0688 (180deg=-0.348) USER MOD Single : A 44 LYS NZ :NH3+ -119:sc= 0.00262 (180deg=-0.0365) USER MOD Single : A 46 SER OG : rot 40:sc= 0.275 USER MOD Single : A 50 ASN : amide:sc= -7.45! C(o=-7.4!,f=-5.1!) USER MOD Single : A 53 GLN : amide:sc= -14.7! C(o=-15!,f=-17!) USER MOD Single : A 54 THR OG1 : rot 180:sc= 0.0284 USER MOD Single : A 57 LYS NZ :NH3+ -164:sc= 0.879 (180deg=0.641) USER MOD Single : A 58 TYR OH : rot 180:sc= 0 USER MOD Single : A 64 SER OG : rot 71:sc= 0.707 USER MOD ----------------------------------------------------------------- ATOM 70 N CYS A 6 9.174 -3.273 4.820 1.00 0.00 N ATOM 71 CA CYS A 6 8.665 -4.368 4.005 1.00 0.00 C ATOM 72 C CYS A 6 8.400 -5.651 4.800 1.00 0.00 C ATOM 73 O CYS A 6 9.098 -5.967 5.767 1.00 0.00 O ATOM 74 CB CYS A 6 9.682 -4.670 2.908 1.00 0.00 C ATOM 75 SG CYS A 6 11.242 -5.397 3.515 1.00 0.00 S ATOM 0 HA CYS A 6 7.707 -4.046 3.597 1.00 0.00 H new ATOM 0 HB2 CYS A 6 9.231 -5.353 2.188 1.00 0.00 H new ATOM 0 HB3 CYS A 6 9.908 -3.747 2.373 1.00 0.00 H new ATOM 80 N CYS A 7 7.377 -6.381 4.379 1.00 0.00 N ATOM 81 CA CYS A 7 7.045 -7.653 4.972 1.00 0.00 C ATOM 82 C CYS A 7 8.037 -8.721 4.519 1.00 0.00 C ATOM 83 O CYS A 7 8.527 -8.669 3.392 1.00 0.00 O ATOM 84 CB CYS A 7 5.644 -8.055 4.531 1.00 0.00 C ATOM 85 SG CYS A 7 4.365 -6.785 4.800 1.00 0.00 S ATOM 0 H CYS A 7 6.759 -6.102 3.617 1.00 0.00 H new ATOM 0 HA CYS A 7 7.088 -7.564 6.058 1.00 0.00 H new ATOM 0 HB2 CYS A 7 5.670 -8.306 3.471 1.00 0.00 H new ATOM 0 HB3 CYS A 7 5.356 -8.960 5.066 1.00 0.00 H new ATOM 90 N LEU A 8 8.311 -9.703 5.375 1.00 0.00 N ATOM 91 CA LEU A 8 9.184 -10.816 4.997 1.00 0.00 C ATOM 92 C LEU A 8 8.491 -11.725 3.981 1.00 0.00 C ATOM 93 O LEU A 8 9.107 -12.625 3.406 1.00 0.00 O ATOM 94 CB LEU A 8 9.602 -11.621 6.230 1.00 0.00 C ATOM 95 CG LEU A 8 10.449 -10.856 7.250 1.00 0.00 C ATOM 96 CD1 LEU A 8 10.872 -11.773 8.383 1.00 0.00 C ATOM 97 CD2 LEU A 8 11.675 -10.244 6.587 1.00 0.00 C ATOM 0 H LEU A 8 7.946 -9.753 6.326 1.00 0.00 H new ATOM 0 HA LEU A 8 10.080 -10.400 4.536 1.00 0.00 H new ATOM 0 HB2 LEU A 8 8.704 -11.986 6.728 1.00 0.00 H new ATOM 0 HB3 LEU A 8 10.161 -12.496 5.900 1.00 0.00 H new ATOM 0 HG LEU A 8 9.839 -10.050 7.658 1.00 0.00 H new ATOM 0 HD11 LEU A 8 11.473 -11.213 9.099 1.00 0.00 H new ATOM 0 HD12 LEU A 8 9.987 -12.167 8.882 1.00 0.00 H new ATOM 0 HD13 LEU A 8 11.460 -12.599 7.983 1.00 0.00 H new ATOM 0 HD21 LEU A 8 12.261 -9.706 7.332 1.00 0.00 H new ATOM 0 HD22 LEU A 8 12.284 -11.034 6.148 1.00 0.00 H new ATOM 0 HD23 LEU A 8 11.359 -9.553 5.805 1.00 0.00 H new ATOM 109 N GLY A 9 7.204 -11.481 3.770 1.00 0.00 N ATOM 110 CA GLY A 9 6.450 -12.224 2.786 1.00 0.00 C ATOM 111 C GLY A 9 5.039 -11.695 2.654 1.00 0.00 C ATOM 112 O GLY A 9 4.553 -10.996 3.544 1.00 0.00 O ATOM 0 H GLY A 9 6.666 -10.773 4.270 1.00 0.00 H new ATOM 0 HA2 GLY A 9 6.953 -12.166 1.821 1.00 0.00 H new ATOM 0 HA3 GLY A 9 6.420 -13.277 3.068 1.00 0.00 H new ATOM 116 N TYR A 10 4.390 -12.002 1.542 1.00 0.00 N ATOM 117 CA TYR A 10 3.008 -11.590 1.328 1.00 0.00 C ATOM 118 C TYR A 10 2.077 -12.806 1.285 1.00 0.00 C ATOM 119 O TYR A 10 2.521 -13.928 1.036 1.00 0.00 O ATOM 120 CB TYR A 10 2.872 -10.715 0.077 1.00 0.00 C ATOM 121 CG TYR A 10 3.815 -11.064 -1.037 1.00 0.00 C ATOM 122 CD1 TYR A 10 3.807 -12.320 -1.598 1.00 0.00 C ATOM 123 CD2 TYR A 10 4.715 -10.129 -1.514 1.00 0.00 C ATOM 124 CE1 TYR A 10 4.680 -12.653 -2.617 1.00 0.00 C ATOM 125 CE2 TYR A 10 5.593 -10.441 -2.532 1.00 0.00 C ATOM 126 CZ TYR A 10 5.575 -11.707 -3.081 1.00 0.00 C ATOM 127 OH TYR A 10 6.456 -12.024 -4.090 1.00 0.00 O ATOM 0 H TYR A 10 4.796 -12.535 0.773 1.00 0.00 H new ATOM 0 HA TYR A 10 2.702 -10.976 2.175 1.00 0.00 H new ATOM 0 HB2 TYR A 10 1.850 -10.791 -0.293 1.00 0.00 H new ATOM 0 HB3 TYR A 10 3.033 -9.674 0.359 1.00 0.00 H new ATOM 0 HD1 TYR A 10 3.107 -13.058 -1.236 1.00 0.00 H new ATOM 0 HD2 TYR A 10 4.731 -9.139 -1.083 1.00 0.00 H new ATOM 0 HE1 TYR A 10 4.663 -13.644 -3.047 1.00 0.00 H new ATOM 0 HE2 TYR A 10 6.289 -9.700 -2.896 1.00 0.00 H new ATOM 0 HH TYR A 10 6.318 -12.955 -4.364 1.00 0.00 H new ATOM 137 N THR A 11 0.791 -12.572 1.536 1.00 0.00 N ATOM 138 CA THR A 11 -0.165 -13.653 1.769 1.00 0.00 C ATOM 139 C THR A 11 -0.817 -14.165 0.479 1.00 0.00 C ATOM 140 O THR A 11 -1.086 -13.403 -0.444 1.00 0.00 O ATOM 141 CB THR A 11 -1.269 -13.193 2.750 1.00 0.00 C ATOM 142 OG1 THR A 11 -1.994 -14.321 3.252 1.00 0.00 O ATOM 143 CG2 THR A 11 -2.237 -12.221 2.083 1.00 0.00 C ATOM 0 H THR A 11 0.385 -11.638 1.583 1.00 0.00 H new ATOM 0 HA THR A 11 0.404 -14.478 2.199 1.00 0.00 H new ATOM 0 HB THR A 11 -0.779 -12.679 3.577 1.00 0.00 H new ATOM 0 HG1 THR A 11 -2.688 -14.014 3.873 1.00 0.00 H new ATOM 0 HG21 THR A 11 -3.000 -11.918 2.800 1.00 0.00 H new ATOM 0 HG22 THR A 11 -1.691 -11.342 1.740 1.00 0.00 H new ATOM 0 HG23 THR A 11 -2.712 -12.708 1.232 1.00 0.00 H new ATOM 151 N ASP A 12 -1.089 -15.461 0.444 1.00 0.00 N ATOM 152 CA ASP A 12 -1.725 -16.100 -0.702 1.00 0.00 C ATOM 153 C ASP A 12 -3.231 -16.181 -0.468 1.00 0.00 C ATOM 154 O ASP A 12 -3.796 -17.257 -0.249 1.00 0.00 O ATOM 155 CB ASP A 12 -1.131 -17.500 -0.913 1.00 0.00 C ATOM 156 CG ASP A 12 -1.445 -18.092 -2.277 1.00 0.00 C ATOM 157 OD1 ASP A 12 -2.504 -18.736 -2.429 1.00 0.00 O ATOM 158 OD2 ASP A 12 -0.614 -17.941 -3.197 1.00 0.00 O ATOM 0 H ASP A 12 -0.875 -16.101 1.209 1.00 0.00 H new ATOM 0 HA ASP A 12 -1.542 -15.510 -1.600 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -0.049 -17.450 -0.788 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -1.511 -18.168 -0.140 1.00 0.00 H new ATOM 163 N ARG A 13 -3.855 -15.013 -0.429 1.00 0.00 N ATOM 164 CA ARG A 13 -5.301 -14.896 -0.238 1.00 0.00 C ATOM 165 C ARG A 13 -5.901 -13.970 -1.277 1.00 0.00 C ATOM 166 O ARG A 13 -5.194 -13.473 -2.141 1.00 0.00 O ATOM 167 CB ARG A 13 -5.611 -14.307 1.136 1.00 0.00 C ATOM 168 CG ARG A 13 -5.048 -15.115 2.298 1.00 0.00 C ATOM 169 CD ARG A 13 -5.389 -14.491 3.647 1.00 0.00 C ATOM 170 NE ARG A 13 -6.829 -14.491 3.909 1.00 0.00 N ATOM 171 CZ ARG A 13 -7.373 -14.471 5.133 1.00 0.00 C ATOM 172 NH1 ARG A 13 -6.599 -14.464 6.215 1.00 0.00 N ATOM 173 NH2 ARG A 13 -8.695 -14.469 5.270 1.00 0.00 N ATOM 0 H ARG A 13 -3.377 -14.117 -0.528 1.00 0.00 H new ATOM 0 HA ARG A 13 -5.725 -15.896 -0.329 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -5.212 -13.294 1.184 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -6.692 -14.229 1.251 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -5.443 -16.130 2.258 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -3.965 -15.190 2.197 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -4.878 -15.039 4.438 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -5.016 -13.467 3.676 1.00 0.00 H new ATOM 0 HE ARG A 13 -7.459 -14.507 3.107 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -5.584 -14.474 6.116 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -7.021 -14.449 7.144 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -9.293 -14.483 4.444 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -9.111 -14.454 6.201 1.00 0.00 H new ATOM 187 N ILE A 14 -7.210 -13.750 -1.184 1.00 0.00 N ATOM 188 CA ILE A 14 -7.855 -12.634 -1.865 1.00 0.00 C ATOM 189 C ILE A 14 -8.552 -11.774 -0.822 1.00 0.00 C ATOM 190 O ILE A 14 -9.691 -12.026 -0.425 1.00 0.00 O ATOM 191 CB ILE A 14 -8.878 -13.039 -2.968 1.00 0.00 C ATOM 192 CG1 ILE A 14 -8.200 -13.712 -4.156 1.00 0.00 C ATOM 193 CG2 ILE A 14 -9.641 -11.823 -3.468 1.00 0.00 C ATOM 194 CD1 ILE A 14 -7.653 -15.066 -3.837 1.00 0.00 C ATOM 0 H ILE A 14 -7.846 -14.334 -0.641 1.00 0.00 H new ATOM 0 HA ILE A 14 -7.065 -12.094 -2.387 1.00 0.00 H new ATOM 0 HB ILE A 14 -9.566 -13.749 -2.509 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -8.917 -13.801 -4.972 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -7.390 -13.075 -4.511 1.00 0.00 H new ATOM 0 HG21 ILE A 14 -10.350 -12.129 -4.238 1.00 0.00 H new ATOM 0 HG22 ILE A 14 -10.181 -11.366 -2.639 1.00 0.00 H new ATOM 0 HG23 ILE A 14 -8.940 -11.101 -3.887 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -7.184 -15.488 -4.726 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -6.912 -14.981 -3.042 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -8.463 -15.718 -3.510 1.00 0.00 H new ATOM 206 N LEU A 15 -7.822 -10.795 -0.339 1.00 0.00 N ATOM 207 CA LEU A 15 -8.344 -9.827 0.599 1.00 0.00 C ATOM 208 C LEU A 15 -9.299 -8.897 -0.129 1.00 0.00 C ATOM 209 O LEU A 15 -9.218 -8.747 -1.341 1.00 0.00 O ATOM 210 CB LEU A 15 -7.195 -9.043 1.245 1.00 0.00 C ATOM 211 CG LEU A 15 -6.363 -9.817 2.280 1.00 0.00 C ATOM 212 CD1 LEU A 15 -7.265 -10.459 3.324 1.00 0.00 C ATOM 213 CD2 LEU A 15 -5.489 -10.872 1.611 1.00 0.00 C ATOM 0 H LEU A 15 -6.844 -10.647 -0.587 1.00 0.00 H new ATOM 0 HA LEU A 15 -8.886 -10.338 1.395 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -6.528 -8.694 0.456 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -7.609 -8.157 1.727 1.00 0.00 H new ATOM 0 HG LEU A 15 -5.707 -9.103 2.778 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -6.656 -11.002 4.047 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -7.835 -9.685 3.838 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -7.951 -11.151 2.836 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -4.913 -11.402 2.370 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -6.120 -11.580 1.074 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -4.808 -10.389 0.910 1.00 0.00 H new ATOM 225 N HIS A 16 -10.219 -8.289 0.588 1.00 0.00 N ATOM 226 CA HIS A 16 -11.301 -7.585 -0.072 1.00 0.00 C ATOM 227 C HIS A 16 -11.518 -6.203 0.474 1.00 0.00 C ATOM 228 O HIS A 16 -11.160 -5.920 1.609 1.00 0.00 O ATOM 229 CB HIS A 16 -12.595 -8.351 0.094 1.00 0.00 C ATOM 230 CG HIS A 16 -12.643 -9.618 -0.655 1.00 0.00 C ATOM 231 ND1 HIS A 16 -13.571 -10.577 -0.393 1.00 0.00 N ATOM 232 CD2 HIS A 16 -11.905 -10.069 -1.689 1.00 0.00 C ATOM 233 CE1 HIS A 16 -13.419 -11.560 -1.232 1.00 0.00 C ATOM 234 NE2 HIS A 16 -12.417 -11.288 -2.040 1.00 0.00 N ATOM 0 H HIS A 16 -10.243 -8.266 1.607 1.00 0.00 H new ATOM 0 HA HIS A 16 -11.015 -7.504 -1.121 1.00 0.00 H new ATOM 0 HB2 HIS A 16 -12.747 -8.561 1.153 1.00 0.00 H new ATOM 0 HB3 HIS A 16 -13.423 -7.719 -0.228 1.00 0.00 H new ATOM 0 HD1 HIS A 16 -14.275 -10.533 0.344 1.00 0.00 H new ATOM 0 HD2 HIS A 16 -11.070 -9.565 -2.152 1.00 0.00 H new ATOM 0 HE1 HIS A 16 -14.020 -12.457 -1.261 1.00 0.00 H new ATOM 243 N PRO A 17 -12.169 -5.350 -0.325 1.00 0.00 N ATOM 244 CA PRO A 17 -12.688 -4.069 0.149 1.00 0.00 C ATOM 245 C PRO A 17 -13.616 -4.294 1.347 1.00 0.00 C ATOM 246 O PRO A 17 -13.706 -3.469 2.253 1.00 0.00 O ATOM 247 CB PRO A 17 -13.478 -3.527 -1.048 1.00 0.00 C ATOM 248 CG PRO A 17 -12.939 -4.244 -2.240 1.00 0.00 C ATOM 249 CD PRO A 17 -12.448 -5.580 -1.753 1.00 0.00 C ATOM 0 HA PRO A 17 -11.906 -3.385 0.479 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -14.546 -3.711 -0.929 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -13.349 -2.449 -1.147 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -13.711 -4.368 -2.999 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -12.129 -3.677 -2.699 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -13.198 -6.358 -1.894 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -11.554 -5.898 -2.290 1.00 0.00 H new ATOM 257 N LYS A 18 -14.273 -5.459 1.345 1.00 0.00 N ATOM 258 CA LYS A 18 -15.175 -5.863 2.423 1.00 0.00 C ATOM 259 C LYS A 18 -14.425 -6.008 3.747 1.00 0.00 C ATOM 260 O LYS A 18 -15.025 -6.000 4.826 1.00 0.00 O ATOM 261 CB LYS A 18 -15.876 -7.176 2.045 1.00 0.00 C ATOM 262 CG LYS A 18 -15.072 -8.441 2.242 1.00 0.00 C ATOM 263 CD LYS A 18 -15.951 -9.687 2.124 1.00 0.00 C ATOM 264 CE LYS A 18 -16.768 -9.728 0.827 1.00 0.00 C ATOM 265 NZ LYS A 18 -18.021 -8.920 0.907 1.00 0.00 N ATOM 0 H LYS A 18 -14.193 -6.146 0.595 1.00 0.00 H new ATOM 0 HA LYS A 18 -15.927 -5.085 2.558 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -16.792 -7.257 2.631 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -16.172 -7.117 0.998 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -14.274 -8.486 1.501 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -14.596 -8.422 3.222 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -15.321 -10.575 2.177 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -16.630 -9.727 2.975 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -16.155 -9.359 0.005 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -17.022 -10.762 0.596 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -18.821 -9.484 0.555 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -18.197 -8.649 1.896 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -17.919 -8.063 0.326 1.00 0.00 H new ATOM 279 N PHE A 19 -13.110 -6.129 3.654 1.00 0.00 N ATOM 280 CA PHE A 19 -12.265 -6.254 4.839 1.00 0.00 C ATOM 281 C PHE A 19 -11.267 -5.101 4.942 1.00 0.00 C ATOM 282 O PHE A 19 -10.660 -4.905 5.986 1.00 0.00 O ATOM 283 CB PHE A 19 -11.501 -7.584 4.821 1.00 0.00 C ATOM 284 CG PHE A 19 -12.383 -8.800 4.760 1.00 0.00 C ATOM 285 CD1 PHE A 19 -13.504 -8.904 5.569 1.00 0.00 C ATOM 286 CD2 PHE A 19 -12.090 -9.840 3.890 1.00 0.00 C ATOM 287 CE1 PHE A 19 -14.315 -10.018 5.514 1.00 0.00 C ATOM 288 CE2 PHE A 19 -12.899 -10.960 3.831 1.00 0.00 C ATOM 289 CZ PHE A 19 -14.012 -11.049 4.644 1.00 0.00 C ATOM 0 H PHE A 19 -12.601 -6.144 2.770 1.00 0.00 H new ATOM 0 HA PHE A 19 -12.923 -6.223 5.707 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -10.829 -7.593 3.963 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -10.878 -7.645 5.714 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -13.745 -8.102 6.251 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -11.221 -9.774 3.252 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -15.186 -10.085 6.150 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -12.661 -11.764 3.150 1.00 0.00 H new ATOM 0 HZ PHE A 19 -14.645 -11.923 4.600 1.00 0.00 H new ATOM 299 N ILE A 20 -11.108 -4.339 3.870 1.00 0.00 N ATOM 300 CA ILE A 20 -10.069 -3.317 3.804 1.00 0.00 C ATOM 301 C ILE A 20 -10.628 -1.938 4.139 1.00 0.00 C ATOM 302 O ILE A 20 -11.620 -1.499 3.561 1.00 0.00 O ATOM 303 CB ILE A 20 -9.394 -3.296 2.407 1.00 0.00 C ATOM 304 CG1 ILE A 20 -8.480 -4.513 2.244 1.00 0.00 C ATOM 305 CG2 ILE A 20 -8.600 -2.013 2.202 1.00 0.00 C ATOM 306 CD1 ILE A 20 -8.292 -4.945 0.810 1.00 0.00 C ATOM 0 H ILE A 20 -11.685 -4.408 3.032 1.00 0.00 H new ATOM 0 HA ILE A 20 -9.315 -3.571 4.549 1.00 0.00 H new ATOM 0 HB ILE A 20 -10.178 -3.335 1.651 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -7.506 -4.284 2.676 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -8.894 -5.345 2.813 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -8.138 -2.025 1.215 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -9.268 -1.155 2.279 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -7.825 -1.939 2.965 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -7.633 -5.812 0.775 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -9.258 -5.206 0.379 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -7.849 -4.129 0.239 1.00 0.00 H new ATOM 318 N VAL A 21 -9.986 -1.266 5.084 1.00 0.00 N ATOM 319 CA VAL A 21 -10.408 0.065 5.488 1.00 0.00 C ATOM 320 C VAL A 21 -9.367 1.108 5.064 1.00 0.00 C ATOM 321 O VAL A 21 -9.654 2.306 4.998 1.00 0.00 O ATOM 322 CB VAL A 21 -10.655 0.125 7.017 1.00 0.00 C ATOM 323 CG1 VAL A 21 -9.356 -0.017 7.795 1.00 0.00 C ATOM 324 CG2 VAL A 21 -11.387 1.400 7.408 1.00 0.00 C ATOM 0 H VAL A 21 -9.171 -1.622 5.584 1.00 0.00 H new ATOM 0 HA VAL A 21 -11.348 0.293 4.986 1.00 0.00 H new ATOM 0 HB VAL A 21 -11.292 -0.720 7.278 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -9.565 0.029 8.864 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -8.892 -0.974 7.557 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -8.678 0.792 7.522 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -11.545 1.412 8.486 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -10.791 2.265 7.119 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -12.350 1.437 6.899 1.00 0.00 H new ATOM 334 N GLY A 22 -8.163 0.640 4.747 1.00 0.00 N ATOM 335 CA GLY A 22 -7.097 1.533 4.349 1.00 0.00 C ATOM 336 C GLY A 22 -6.033 0.810 3.557 1.00 0.00 C ATOM 337 O GLY A 22 -5.818 -0.383 3.750 1.00 0.00 O ATOM 0 H GLY A 22 -7.909 -0.348 4.760 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -7.507 2.346 3.751 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -6.649 1.983 5.235 1.00 0.00 H new ATOM 341 N PHE A 23 -5.370 1.528 2.671 1.00 0.00 N ATOM 342 CA PHE A 23 -4.347 0.956 1.821 1.00 0.00 C ATOM 343 C PHE A 23 -3.111 1.850 1.791 1.00 0.00 C ATOM 344 O PHE A 23 -3.209 3.070 1.678 1.00 0.00 O ATOM 345 CB PHE A 23 -4.936 0.761 0.433 1.00 0.00 C ATOM 346 CG PHE A 23 -3.945 0.944 -0.644 1.00 0.00 C ATOM 347 CD1 PHE A 23 -3.030 -0.045 -0.924 1.00 0.00 C ATOM 348 CD2 PHE A 23 -3.918 2.118 -1.357 1.00 0.00 C ATOM 349 CE1 PHE A 23 -2.097 0.135 -1.906 1.00 0.00 C ATOM 350 CE2 PHE A 23 -2.985 2.309 -2.340 1.00 0.00 C ATOM 351 CZ PHE A 23 -2.074 1.312 -2.612 1.00 0.00 C ATOM 0 H PHE A 23 -5.526 2.525 2.521 1.00 0.00 H new ATOM 0 HA PHE A 23 -4.026 -0.009 2.212 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -5.361 -0.240 0.362 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -5.755 1.466 0.289 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -3.049 -0.969 -0.365 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -4.637 2.894 -1.141 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -1.382 -0.644 -2.125 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -2.963 3.234 -2.898 1.00 0.00 H new ATOM 0 HZ PHE A 23 -1.336 1.458 -3.387 1.00 0.00 H new ATOM 361 N THR A 24 -1.955 1.223 1.923 1.00 0.00 N ATOM 362 CA THR A 24 -0.681 1.912 1.830 1.00 0.00 C ATOM 363 C THR A 24 0.299 1.043 1.061 1.00 0.00 C ATOM 364 O THR A 24 0.680 -0.028 1.532 1.00 0.00 O ATOM 365 CB THR A 24 -0.095 2.209 3.223 1.00 0.00 C ATOM 366 OG1 THR A 24 -1.085 2.830 4.052 1.00 0.00 O ATOM 367 CG2 THR A 24 1.127 3.112 3.121 1.00 0.00 C ATOM 0 H THR A 24 -1.874 0.221 2.098 1.00 0.00 H new ATOM 0 HA THR A 24 -0.845 2.860 1.317 1.00 0.00 H new ATOM 0 HB THR A 24 0.210 1.263 3.669 1.00 0.00 H new ATOM 0 HG1 THR A 24 -1.270 2.257 4.825 1.00 0.00 H new ATOM 0 HG21 THR A 24 1.521 3.306 4.119 1.00 0.00 H new ATOM 0 HG22 THR A 24 1.892 2.623 2.518 1.00 0.00 H new ATOM 0 HG23 THR A 24 0.844 4.055 2.653 1.00 0.00 H new ATOM 375 N ARG A 25 0.692 1.474 -0.126 1.00 0.00 N ATOM 376 CA ARG A 25 1.622 0.689 -0.912 1.00 0.00 C ATOM 377 C ARG A 25 3.030 0.829 -0.347 1.00 0.00 C ATOM 378 O ARG A 25 3.500 1.931 -0.071 1.00 0.00 O ATOM 379 CB ARG A 25 1.589 1.073 -2.396 1.00 0.00 C ATOM 380 CG ARG A 25 2.024 2.501 -2.691 1.00 0.00 C ATOM 381 CD ARG A 25 2.308 2.701 -4.171 1.00 0.00 C ATOM 382 NE ARG A 25 1.122 2.471 -4.996 1.00 0.00 N ATOM 383 CZ ARG A 25 1.045 1.542 -5.953 1.00 0.00 C ATOM 384 NH1 ARG A 25 2.043 0.686 -6.138 1.00 0.00 N ATOM 385 NH2 ARG A 25 -0.048 1.452 -6.701 1.00 0.00 N ATOM 0 H ARG A 25 0.387 2.346 -0.558 1.00 0.00 H new ATOM 0 HA ARG A 25 1.314 -0.355 -0.848 1.00 0.00 H new ATOM 0 HB2 ARG A 25 2.233 0.389 -2.949 1.00 0.00 H new ATOM 0 HB3 ARG A 25 0.576 0.931 -2.772 1.00 0.00 H new ATOM 0 HG2 ARG A 25 1.245 3.193 -2.372 1.00 0.00 H new ATOM 0 HG3 ARG A 25 2.917 2.738 -2.113 1.00 0.00 H new ATOM 0 HD2 ARG A 25 2.672 3.715 -4.336 1.00 0.00 H new ATOM 0 HD3 ARG A 25 3.102 2.022 -4.482 1.00 0.00 H new ATOM 0 HE ARG A 25 0.303 3.056 -4.830 1.00 0.00 H new ATOM 0 HH11 ARG A 25 2.874 0.736 -5.548 1.00 0.00 H new ATOM 0 HH12 ARG A 25 1.979 -0.021 -6.870 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -0.827 2.091 -6.545 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -0.109 0.743 -7.432 1.00 0.00 H new ATOM 399 N GLN A 26 3.669 -0.301 -0.146 1.00 0.00 N ATOM 400 CA GLN A 26 5.020 -0.360 0.368 1.00 0.00 C ATOM 401 C GLN A 26 5.978 -0.605 -0.790 1.00 0.00 C ATOM 402 O GLN A 26 5.799 -1.545 -1.563 1.00 0.00 O ATOM 403 CB GLN A 26 5.088 -1.470 1.417 1.00 0.00 C ATOM 404 CG GLN A 26 6.413 -2.198 1.504 1.00 0.00 C ATOM 405 CD GLN A 26 6.255 -3.572 2.123 1.00 0.00 C ATOM 406 OE1 GLN A 26 6.946 -4.510 1.749 1.00 0.00 O ATOM 407 NE2 GLN A 26 5.354 -3.693 3.089 1.00 0.00 N ATOM 0 H GLN A 26 3.261 -1.216 -0.337 1.00 0.00 H new ATOM 0 HA GLN A 26 5.308 0.577 0.844 1.00 0.00 H new ATOM 0 HB2 GLN A 26 4.864 -1.039 2.393 1.00 0.00 H new ATOM 0 HB3 GLN A 26 4.306 -2.198 1.203 1.00 0.00 H new ATOM 0 HG2 GLN A 26 6.842 -2.295 0.507 1.00 0.00 H new ATOM 0 HG3 GLN A 26 7.114 -1.610 2.096 1.00 0.00 H new ATOM 0 HE21 GLN A 26 4.798 -2.886 3.372 1.00 0.00 H new ATOM 0 HE22 GLN A 26 5.217 -4.593 3.549 1.00 0.00 H new ATOM 416 N LEU A 27 6.988 0.242 -0.910 1.00 0.00 N ATOM 417 CA LEU A 27 7.843 0.243 -2.088 1.00 0.00 C ATOM 418 C LEU A 27 9.280 -0.089 -1.722 1.00 0.00 C ATOM 419 O LEU A 27 9.651 -0.077 -0.550 1.00 0.00 O ATOM 420 CB LEU A 27 7.807 1.606 -2.794 1.00 0.00 C ATOM 421 CG LEU A 27 6.416 2.129 -3.167 1.00 0.00 C ATOM 422 CD1 LEU A 27 5.807 2.914 -2.014 1.00 0.00 C ATOM 423 CD2 LEU A 27 6.486 2.993 -4.415 1.00 0.00 C ATOM 0 H LEU A 27 7.236 0.938 -0.207 1.00 0.00 H new ATOM 0 HA LEU A 27 7.460 -0.522 -2.763 1.00 0.00 H new ATOM 0 HB2 LEU A 27 8.289 2.341 -2.149 1.00 0.00 H new ATOM 0 HB3 LEU A 27 8.405 1.539 -3.703 1.00 0.00 H new ATOM 0 HG LEU A 27 5.777 1.271 -3.374 1.00 0.00 H new ATOM 0 HD11 LEU A 27 4.820 3.276 -2.301 1.00 0.00 H new ATOM 0 HD12 LEU A 27 5.717 2.267 -1.141 1.00 0.00 H new ATOM 0 HD13 LEU A 27 6.448 3.762 -1.773 1.00 0.00 H new ATOM 0 HD21 LEU A 27 5.488 3.355 -4.664 1.00 0.00 H new ATOM 0 HD22 LEU A 27 7.145 3.842 -4.233 1.00 0.00 H new ATOM 0 HD23 LEU A 27 6.875 2.403 -5.245 1.00 0.00 H new ATOM 435 N ALA A 28 10.083 -0.332 -2.748 1.00 0.00 N ATOM 436 CA ALA A 28 11.494 -0.662 -2.585 1.00 0.00 C ATOM 437 C ALA A 28 12.346 0.605 -2.586 1.00 0.00 C ATOM 438 O ALA A 28 13.510 0.591 -2.986 1.00 0.00 O ATOM 439 CB ALA A 28 11.929 -1.585 -3.711 1.00 0.00 C ATOM 0 H ALA A 28 9.775 -0.306 -3.720 1.00 0.00 H new ATOM 0 HA ALA A 28 11.632 -1.165 -1.628 1.00 0.00 H new ATOM 0 HB1 ALA A 28 12.984 -1.833 -3.591 1.00 0.00 H new ATOM 0 HB2 ALA A 28 11.336 -2.499 -3.682 1.00 0.00 H new ATOM 0 HB3 ALA A 28 11.780 -1.086 -4.669 1.00 0.00 H new ATOM 445 N ASN A 29 11.755 1.697 -2.123 1.00 0.00 N ATOM 446 CA ASN A 29 12.409 2.998 -2.184 1.00 0.00 C ATOM 447 C ASN A 29 12.431 3.669 -0.818 1.00 0.00 C ATOM 448 O ASN A 29 13.493 4.037 -0.316 1.00 0.00 O ATOM 449 CB ASN A 29 11.700 3.913 -3.194 1.00 0.00 C ATOM 450 CG ASN A 29 11.642 3.323 -4.590 1.00 0.00 C ATOM 451 OD1 ASN A 29 12.570 3.475 -5.382 1.00 0.00 O ATOM 452 ND2 ASN A 29 10.537 2.661 -4.907 1.00 0.00 N ATOM 0 H ASN A 29 10.826 1.709 -1.702 1.00 0.00 H new ATOM 0 HA ASN A 29 13.437 2.833 -2.507 1.00 0.00 H new ATOM 0 HB2 ASN A 29 10.686 4.111 -2.847 1.00 0.00 H new ATOM 0 HB3 ASN A 29 12.217 4.872 -3.232 1.00 0.00 H new ATOM 0 HD21 ASN A 29 10.435 2.256 -5.837 1.00 0.00 H new ATOM 0 HD22 ASN A 29 9.790 2.557 -4.220 1.00 0.00 H new ATOM 459 N GLU A 30 11.261 3.796 -0.199 1.00 0.00 N ATOM 460 CA GLU A 30 11.119 4.567 1.036 1.00 0.00 C ATOM 461 C GLU A 30 11.487 3.738 2.265 1.00 0.00 C ATOM 462 O GLU A 30 10.884 3.876 3.333 1.00 0.00 O ATOM 463 CB GLU A 30 9.688 5.085 1.167 1.00 0.00 C ATOM 464 CG GLU A 30 9.193 5.833 -0.063 1.00 0.00 C ATOM 465 CD GLU A 30 10.174 6.882 -0.552 1.00 0.00 C ATOM 466 OE1 GLU A 30 10.578 7.749 0.249 1.00 0.00 O ATOM 467 OE2 GLU A 30 10.535 6.846 -1.747 1.00 0.00 O ATOM 0 H GLU A 30 10.394 3.374 -0.532 1.00 0.00 H new ATOM 0 HA GLU A 30 11.809 5.409 0.983 1.00 0.00 H new ATOM 0 HB2 GLU A 30 9.023 4.244 1.362 1.00 0.00 H new ATOM 0 HB3 GLU A 30 9.628 5.746 2.032 1.00 0.00 H new ATOM 0 HG2 GLU A 30 9.004 5.119 -0.864 1.00 0.00 H new ATOM 0 HG3 GLU A 30 8.242 6.312 0.168 1.00 0.00 H new ATOM 474 N GLY A 31 12.484 2.889 2.117 1.00 0.00 N ATOM 475 CA GLY A 31 12.947 2.094 3.228 1.00 0.00 C ATOM 476 C GLY A 31 13.551 0.788 2.784 1.00 0.00 C ATOM 477 O GLY A 31 14.723 0.730 2.410 1.00 0.00 O ATOM 0 H GLY A 31 12.985 2.735 1.242 1.00 0.00 H new ATOM 0 HA2 GLY A 31 13.687 2.660 3.794 1.00 0.00 H new ATOM 0 HA3 GLY A 31 12.114 1.896 3.902 1.00 0.00 H new ATOM 481 N CYS A 32 12.740 -0.252 2.814 1.00 0.00 N ATOM 482 CA CYS A 32 13.189 -1.581 2.440 1.00 0.00 C ATOM 483 C CYS A 32 13.431 -1.667 0.937 1.00 0.00 C ATOM 484 O CYS A 32 12.915 -0.850 0.172 1.00 0.00 O ATOM 485 CB CYS A 32 12.162 -2.619 2.862 1.00 0.00 C ATOM 486 SG CYS A 32 12.665 -4.337 2.546 1.00 0.00 S ATOM 0 H CYS A 32 11.761 -0.202 3.095 1.00 0.00 H new ATOM 0 HA CYS A 32 14.130 -1.781 2.953 1.00 0.00 H new ATOM 0 HB2 CYS A 32 11.960 -2.502 3.927 1.00 0.00 H new ATOM 0 HB3 CYS A 32 11.227 -2.423 2.336 1.00 0.00 H new ATOM 491 N ASP A 33 14.199 -2.666 0.523 1.00 0.00 N ATOM 492 CA ASP A 33 14.556 -2.829 -0.882 1.00 0.00 C ATOM 493 C ASP A 33 13.573 -3.742 -1.609 1.00 0.00 C ATOM 494 O ASP A 33 13.725 -4.000 -2.801 1.00 0.00 O ATOM 495 CB ASP A 33 15.980 -3.375 -1.022 1.00 0.00 C ATOM 496 CG ASP A 33 16.125 -4.791 -0.506 1.00 0.00 C ATOM 497 OD1 ASP A 33 16.077 -4.988 0.729 1.00 0.00 O ATOM 498 OD2 ASP A 33 16.302 -5.711 -1.335 1.00 0.00 O ATOM 0 H ASP A 33 14.588 -3.378 1.141 1.00 0.00 H new ATOM 0 HA ASP A 33 14.508 -1.843 -1.344 1.00 0.00 H new ATOM 0 HB2 ASP A 33 16.273 -3.345 -2.071 1.00 0.00 H new ATOM 0 HB3 ASP A 33 16.667 -2.725 -0.481 1.00 0.00 H new ATOM 503 N ILE A 34 12.567 -4.236 -0.901 1.00 0.00 N ATOM 504 CA ILE A 34 11.502 -4.998 -1.542 1.00 0.00 C ATOM 505 C ILE A 34 10.183 -4.249 -1.388 1.00 0.00 C ATOM 506 O ILE A 34 10.100 -3.295 -0.613 1.00 0.00 O ATOM 507 CB ILE A 34 11.368 -6.437 -0.981 1.00 0.00 C ATOM 508 CG1 ILE A 34 10.502 -6.472 0.278 1.00 0.00 C ATOM 509 CG2 ILE A 34 12.743 -7.006 -0.675 1.00 0.00 C ATOM 510 CD1 ILE A 34 10.189 -7.875 0.758 1.00 0.00 C ATOM 0 H ILE A 34 12.465 -4.125 0.108 1.00 0.00 H new ATOM 0 HA ILE A 34 11.760 -5.098 -2.596 1.00 0.00 H new ATOM 0 HB ILE A 34 10.880 -7.046 -1.742 1.00 0.00 H new ATOM 0 HG12 ILE A 34 11.011 -5.929 1.075 1.00 0.00 H new ATOM 0 HG13 ILE A 34 9.567 -5.947 0.081 1.00 0.00 H new ATOM 0 HG21 ILE A 34 12.639 -8.017 -0.281 1.00 0.00 H new ATOM 0 HG22 ILE A 34 13.338 -7.031 -1.588 1.00 0.00 H new ATOM 0 HG23 ILE A 34 13.240 -6.378 0.064 1.00 0.00 H new ATOM 0 HD11 ILE A 34 9.571 -7.823 1.655 1.00 0.00 H new ATOM 0 HD12 ILE A 34 9.652 -8.415 -0.022 1.00 0.00 H new ATOM 0 HD13 ILE A 34 11.118 -8.397 0.987 1.00 0.00 H new ATOM 522 N ASN A 35 9.156 -4.665 -2.114 1.00 0.00 N ATOM 523 CA ASN A 35 7.891 -3.943 -2.099 1.00 0.00 C ATOM 524 C ASN A 35 6.709 -4.888 -1.918 1.00 0.00 C ATOM 525 O ASN A 35 6.672 -5.974 -2.496 1.00 0.00 O ATOM 526 CB ASN A 35 7.724 -3.110 -3.384 1.00 0.00 C ATOM 527 CG ASN A 35 7.743 -3.938 -4.659 1.00 0.00 C ATOM 528 OD1 ASN A 35 6.706 -4.418 -5.118 1.00 0.00 O ATOM 529 ND2 ASN A 35 8.918 -4.082 -5.260 1.00 0.00 N ATOM 0 H ASN A 35 9.171 -5.489 -2.715 1.00 0.00 H new ATOM 0 HA ASN A 35 7.909 -3.266 -1.245 1.00 0.00 H new ATOM 0 HB2 ASN A 35 6.783 -2.563 -3.331 1.00 0.00 H new ATOM 0 HB3 ASN A 35 8.522 -2.369 -3.431 1.00 0.00 H new ATOM 0 HD21 ASN A 35 8.984 -4.605 -6.133 1.00 0.00 H new ATOM 0 HD22 ASN A 35 9.755 -3.669 -4.849 1.00 0.00 H new ATOM 536 N ALA A 36 5.772 -4.480 -1.070 1.00 0.00 N ATOM 537 CA ALA A 36 4.506 -5.192 -0.909 1.00 0.00 C ATOM 538 C ALA A 36 3.343 -4.205 -0.797 1.00 0.00 C ATOM 539 O ALA A 36 3.547 -3.019 -0.571 1.00 0.00 O ATOM 540 CB ALA A 36 4.555 -6.092 0.315 1.00 0.00 C ATOM 0 H ALA A 36 5.865 -3.654 -0.479 1.00 0.00 H new ATOM 0 HA ALA A 36 4.347 -5.812 -1.791 1.00 0.00 H new ATOM 0 HB1 ALA A 36 3.604 -6.615 0.420 1.00 0.00 H new ATOM 0 HB2 ALA A 36 5.359 -6.819 0.200 1.00 0.00 H new ATOM 0 HB3 ALA A 36 4.737 -5.488 1.204 1.00 0.00 H new ATOM 546 N ILE A 37 2.127 -4.695 -0.958 1.00 0.00 N ATOM 547 CA ILE A 37 0.941 -3.857 -0.843 1.00 0.00 C ATOM 548 C ILE A 37 0.350 -3.984 0.561 1.00 0.00 C ATOM 549 O ILE A 37 -0.139 -5.039 0.934 1.00 0.00 O ATOM 550 CB ILE A 37 -0.121 -4.264 -1.890 1.00 0.00 C ATOM 551 CG1 ILE A 37 0.451 -4.145 -3.303 1.00 0.00 C ATOM 552 CG2 ILE A 37 -1.377 -3.419 -1.752 1.00 0.00 C ATOM 553 CD1 ILE A 37 0.895 -2.745 -3.673 1.00 0.00 C ATOM 0 H ILE A 37 1.932 -5.673 -1.170 1.00 0.00 H new ATOM 0 HA ILE A 37 1.232 -2.823 -1.025 1.00 0.00 H new ATOM 0 HB ILE A 37 -0.393 -5.304 -1.709 1.00 0.00 H new ATOM 0 HG12 ILE A 37 1.301 -4.821 -3.398 1.00 0.00 H new ATOM 0 HG13 ILE A 37 -0.302 -4.477 -4.018 1.00 0.00 H new ATOM 0 HG21 ILE A 37 -2.107 -3.727 -2.501 1.00 0.00 H new ATOM 0 HG22 ILE A 37 -1.799 -3.555 -0.756 1.00 0.00 H new ATOM 0 HG23 ILE A 37 -1.127 -2.368 -1.900 1.00 0.00 H new ATOM 0 HD11 ILE A 37 1.288 -2.745 -4.690 1.00 0.00 H new ATOM 0 HD12 ILE A 37 0.045 -2.066 -3.613 1.00 0.00 H new ATOM 0 HD13 ILE A 37 1.672 -2.416 -2.983 1.00 0.00 H new ATOM 565 N ILE A 38 0.409 -2.927 1.353 1.00 0.00 N ATOM 566 CA ILE A 38 -0.105 -3.002 2.713 1.00 0.00 C ATOM 567 C ILE A 38 -1.585 -2.643 2.762 1.00 0.00 C ATOM 568 O ILE A 38 -1.957 -1.468 2.696 1.00 0.00 O ATOM 569 CB ILE A 38 0.674 -2.094 3.690 1.00 0.00 C ATOM 570 CG1 ILE A 38 2.170 -2.402 3.627 1.00 0.00 C ATOM 571 CG2 ILE A 38 0.158 -2.291 5.109 1.00 0.00 C ATOM 572 CD1 ILE A 38 3.019 -1.454 4.448 1.00 0.00 C ATOM 0 H ILE A 38 0.799 -2.023 1.087 1.00 0.00 H new ATOM 0 HA ILE A 38 0.030 -4.036 3.031 1.00 0.00 H new ATOM 0 HB ILE A 38 0.521 -1.055 3.398 1.00 0.00 H new ATOM 0 HG12 ILE A 38 2.338 -3.421 3.975 1.00 0.00 H new ATOM 0 HG13 ILE A 38 2.497 -2.362 2.588 1.00 0.00 H new ATOM 0 HG21 ILE A 38 0.713 -1.647 5.791 1.00 0.00 H new ATOM 0 HG22 ILE A 38 -0.901 -2.036 5.150 1.00 0.00 H new ATOM 0 HG23 ILE A 38 0.292 -3.332 5.404 1.00 0.00 H new ATOM 0 HD11 ILE A 38 4.069 -1.733 4.356 1.00 0.00 H new ATOM 0 HD12 ILE A 38 2.881 -0.435 4.086 1.00 0.00 H new ATOM 0 HD13 ILE A 38 2.719 -1.510 5.494 1.00 0.00 H new ATOM 584 N PHE A 39 -2.428 -3.656 2.867 1.00 0.00 N ATOM 585 CA PHE A 39 -3.849 -3.434 3.046 1.00 0.00 C ATOM 586 C PHE A 39 -4.191 -3.495 4.523 1.00 0.00 C ATOM 587 O PHE A 39 -3.969 -4.504 5.186 1.00 0.00 O ATOM 588 CB PHE A 39 -4.684 -4.459 2.280 1.00 0.00 C ATOM 589 CG PHE A 39 -4.812 -4.179 0.809 1.00 0.00 C ATOM 590 CD1 PHE A 39 -4.971 -2.882 0.336 1.00 0.00 C ATOM 591 CD2 PHE A 39 -4.792 -5.220 -0.101 1.00 0.00 C ATOM 592 CE1 PHE A 39 -5.100 -2.636 -1.021 1.00 0.00 C ATOM 593 CE2 PHE A 39 -4.921 -4.981 -1.450 1.00 0.00 C ATOM 594 CZ PHE A 39 -5.076 -3.689 -1.909 1.00 0.00 C ATOM 0 H PHE A 39 -2.152 -4.637 2.831 1.00 0.00 H new ATOM 0 HA PHE A 39 -4.087 -2.448 2.648 1.00 0.00 H new ATOM 0 HB2 PHE A 39 -4.239 -5.445 2.413 1.00 0.00 H new ATOM 0 HB3 PHE A 39 -5.681 -4.498 2.718 1.00 0.00 H new ATOM 0 HD1 PHE A 39 -4.994 -2.058 1.033 1.00 0.00 H new ATOM 0 HD2 PHE A 39 -4.674 -6.234 0.252 1.00 0.00 H new ATOM 0 HE1 PHE A 39 -5.219 -1.625 -1.381 1.00 0.00 H new ATOM 0 HE2 PHE A 39 -4.901 -5.804 -2.149 1.00 0.00 H new ATOM 0 HZ PHE A 39 -5.179 -3.503 -2.968 1.00 0.00 H new ATOM 604 N HIS A 40 -4.717 -2.407 5.038 1.00 0.00 N ATOM 605 CA HIS A 40 -5.056 -2.323 6.447 1.00 0.00 C ATOM 606 C HIS A 40 -6.518 -2.696 6.603 1.00 0.00 C ATOM 607 O HIS A 40 -7.405 -1.980 6.133 1.00 0.00 O ATOM 608 CB HIS A 40 -4.808 -0.912 6.994 1.00 0.00 C ATOM 609 CG HIS A 40 -3.516 -0.297 6.538 1.00 0.00 C ATOM 610 ND1 HIS A 40 -2.454 -0.027 7.373 1.00 0.00 N ATOM 611 CD2 HIS A 40 -3.141 0.134 5.315 1.00 0.00 C ATOM 612 CE1 HIS A 40 -1.490 0.552 6.675 1.00 0.00 C ATOM 613 NE2 HIS A 40 -1.884 0.663 5.424 1.00 0.00 N ATOM 0 H HIS A 40 -4.921 -1.563 4.503 1.00 0.00 H new ATOM 0 HA HIS A 40 -4.425 -3.007 7.014 1.00 0.00 H new ATOM 0 HB2 HIS A 40 -5.632 -0.266 6.691 1.00 0.00 H new ATOM 0 HB3 HIS A 40 -4.816 -0.949 8.083 1.00 0.00 H new ATOM 0 HD1 HIS A 40 -2.417 -0.239 8.370 1.00 0.00 H new ATOM 0 HD2 HIS A 40 -3.729 0.072 4.411 1.00 0.00 H new ATOM 0 HE1 HIS A 40 -0.538 0.879 7.067 1.00 0.00 H new ATOM 622 N THR A 41 -6.768 -3.829 7.221 1.00 0.00 N ATOM 623 CA THR A 41 -8.120 -4.322 7.345 1.00 0.00 C ATOM 624 C THR A 41 -8.870 -3.608 8.452 1.00 0.00 C ATOM 625 O THR A 41 -8.275 -3.105 9.408 1.00 0.00 O ATOM 626 CB THR A 41 -8.156 -5.845 7.587 1.00 0.00 C ATOM 627 OG1 THR A 41 -7.385 -6.183 8.746 1.00 0.00 O ATOM 628 CG2 THR A 41 -7.627 -6.597 6.373 1.00 0.00 C ATOM 0 H THR A 41 -6.055 -4.424 7.644 1.00 0.00 H new ATOM 0 HA THR A 41 -8.615 -4.115 6.396 1.00 0.00 H new ATOM 0 HB THR A 41 -9.193 -6.139 7.752 1.00 0.00 H new ATOM 0 HG1 THR A 41 -6.430 -6.132 8.530 1.00 0.00 H new ATOM 0 HG21 THR A 41 -7.661 -7.669 6.566 1.00 0.00 H new ATOM 0 HG22 THR A 41 -8.243 -6.364 5.504 1.00 0.00 H new ATOM 0 HG23 THR A 41 -6.597 -6.296 6.179 1.00 0.00 H new ATOM 636 N LYS A 42 -10.184 -3.562 8.298 1.00 0.00 N ATOM 637 CA LYS A 42 -11.081 -3.050 9.315 1.00 0.00 C ATOM 638 C LYS A 42 -10.903 -3.845 10.608 1.00 0.00 C ATOM 639 O LYS A 42 -11.276 -3.401 11.697 1.00 0.00 O ATOM 640 CB LYS A 42 -12.503 -3.178 8.780 1.00 0.00 C ATOM 641 CG LYS A 42 -13.583 -2.661 9.702 1.00 0.00 C ATOM 642 CD LYS A 42 -14.937 -2.790 9.041 1.00 0.00 C ATOM 643 CE LYS A 42 -16.052 -2.298 9.936 1.00 0.00 C ATOM 644 NZ LYS A 42 -17.359 -2.368 9.247 1.00 0.00 N ATOM 0 H LYS A 42 -10.660 -3.883 7.455 1.00 0.00 H new ATOM 0 HA LYS A 42 -10.866 -2.005 9.540 1.00 0.00 H new ATOM 0 HB2 LYS A 42 -12.568 -2.642 7.833 1.00 0.00 H new ATOM 0 HB3 LYS A 42 -12.701 -4.228 8.566 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -13.572 -3.220 10.637 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -13.390 -1.618 9.952 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -14.942 -2.223 8.110 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -15.115 -3.833 8.780 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -16.084 -2.898 10.845 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -15.852 -1.270 10.239 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -18.106 -2.025 9.884 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -17.333 -1.776 8.393 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -17.558 -3.353 8.979 1.00 0.00 H new ATOM 658 N LYS A 43 -10.296 -5.019 10.468 1.00 0.00 N ATOM 659 CA LYS A 43 -10.029 -5.896 11.592 1.00 0.00 C ATOM 660 C LYS A 43 -8.735 -5.504 12.304 1.00 0.00 C ATOM 661 O LYS A 43 -8.238 -6.246 13.149 1.00 0.00 O ATOM 662 CB LYS A 43 -9.963 -7.350 11.121 1.00 0.00 C ATOM 663 CG LYS A 43 -11.231 -7.805 10.420 1.00 0.00 C ATOM 664 CD LYS A 43 -11.157 -9.264 9.993 1.00 0.00 C ATOM 665 CE LYS A 43 -12.434 -9.698 9.289 1.00 0.00 C ATOM 666 NZ LYS A 43 -13.630 -9.529 10.155 1.00 0.00 N ATOM 0 H LYS A 43 -9.977 -5.385 9.571 1.00 0.00 H new ATOM 0 HA LYS A 43 -10.846 -5.793 12.306 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -9.117 -7.469 10.444 1.00 0.00 H new ATOM 0 HB3 LYS A 43 -9.777 -7.996 11.979 1.00 0.00 H new ATOM 0 HG2 LYS A 43 -12.083 -7.665 11.086 1.00 0.00 H new ATOM 0 HG3 LYS A 43 -11.405 -7.180 9.544 1.00 0.00 H new ATOM 0 HD2 LYS A 43 -10.305 -9.408 9.328 1.00 0.00 H new ATOM 0 HD3 LYS A 43 -10.989 -9.893 10.867 1.00 0.00 H new ATOM 0 HE2 LYS A 43 -12.561 -9.115 8.377 1.00 0.00 H new ATOM 0 HE3 LYS A 43 -12.347 -10.743 8.991 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 -14.433 -10.046 9.743 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 -13.427 -9.904 11.104 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 -13.868 -8.519 10.225 1.00 0.00 H new ATOM 680 N LYS A 44 -8.200 -4.336 11.936 1.00 0.00 N ATOM 681 CA LYS A 44 -7.040 -3.733 12.602 1.00 0.00 C ATOM 682 C LYS A 44 -5.741 -4.443 12.236 1.00 0.00 C ATOM 683 O LYS A 44 -4.684 -4.143 12.791 1.00 0.00 O ATOM 684 CB LYS A 44 -7.218 -3.721 14.126 1.00 0.00 C ATOM 685 CG LYS A 44 -8.431 -2.936 14.597 1.00 0.00 C ATOM 686 CD LYS A 44 -8.335 -1.474 14.194 1.00 0.00 C ATOM 687 CE LYS A 44 -9.526 -0.679 14.696 1.00 0.00 C ATOM 688 NZ LYS A 44 -10.789 -1.063 14.012 1.00 0.00 N ATOM 0 H LYS A 44 -8.562 -3.778 11.162 1.00 0.00 H new ATOM 0 HA LYS A 44 -6.975 -2.704 12.248 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -7.302 -4.748 14.480 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -6.324 -3.298 14.583 1.00 0.00 H new ATOM 0 HG2 LYS A 44 -9.336 -3.373 14.174 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -8.517 -3.011 15.681 1.00 0.00 H new ATOM 0 HD2 LYS A 44 -7.416 -1.045 14.593 1.00 0.00 H new ATOM 0 HD3 LYS A 44 -8.277 -1.398 13.108 1.00 0.00 H new ATOM 0 HE2 LYS A 44 -9.636 -0.832 15.770 1.00 0.00 H new ATOM 0 HE3 LYS A 44 -9.341 0.384 14.543 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 -11.177 -0.238 13.511 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 -10.597 -1.823 13.329 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 -11.478 -1.396 14.716 1.00 0.00 H new ATOM 702 N LEU A 45 -5.816 -5.363 11.291 1.00 0.00 N ATOM 703 CA LEU A 45 -4.645 -6.109 10.869 1.00 0.00 C ATOM 704 C LEU A 45 -4.124 -5.578 9.544 1.00 0.00 C ATOM 705 O LEU A 45 -4.898 -5.308 8.622 1.00 0.00 O ATOM 706 CB LEU A 45 -4.974 -7.596 10.732 1.00 0.00 C ATOM 707 CG LEU A 45 -5.474 -8.274 12.008 1.00 0.00 C ATOM 708 CD1 LEU A 45 -5.851 -9.717 11.722 1.00 0.00 C ATOM 709 CD2 LEU A 45 -4.414 -8.207 13.098 1.00 0.00 C ATOM 0 H LEU A 45 -6.676 -5.611 10.801 1.00 0.00 H new ATOM 0 HA LEU A 45 -3.874 -5.985 11.630 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -5.731 -7.714 9.957 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -4.081 -8.119 10.388 1.00 0.00 H new ATOM 0 HG LEU A 45 -6.360 -7.745 12.359 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -6.205 -10.189 12.638 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -6.640 -9.745 10.971 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -4.978 -10.254 11.351 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -4.787 -8.694 13.999 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -3.511 -8.714 12.759 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -4.184 -7.165 13.318 1.00 0.00 H new ATOM 721 N SER A 46 -2.818 -5.417 9.451 1.00 0.00 N ATOM 722 CA SER A 46 -2.194 -4.993 8.213 1.00 0.00 C ATOM 723 C SER A 46 -1.776 -6.217 7.409 1.00 0.00 C ATOM 724 O SER A 46 -0.865 -6.952 7.801 1.00 0.00 O ATOM 725 CB SER A 46 -0.990 -4.091 8.503 1.00 0.00 C ATOM 726 OG SER A 46 -0.116 -4.694 9.442 1.00 0.00 O ATOM 0 H SER A 46 -2.167 -5.574 10.221 1.00 0.00 H new ATOM 0 HA SER A 46 -2.910 -4.416 7.627 1.00 0.00 H new ATOM 0 HB2 SER A 46 -0.451 -3.889 7.577 1.00 0.00 H new ATOM 0 HB3 SER A 46 -1.335 -3.131 8.887 1.00 0.00 H new ATOM 0 HG SER A 46 -0.042 -5.652 9.251 1.00 0.00 H new ATOM 732 N VAL A 47 -2.457 -6.448 6.298 1.00 0.00 N ATOM 733 CA VAL A 47 -2.208 -7.622 5.489 1.00 0.00 C ATOM 734 C VAL A 47 -1.228 -7.288 4.378 1.00 0.00 C ATOM 735 O VAL A 47 -1.386 -6.279 3.684 1.00 0.00 O ATOM 736 CB VAL A 47 -3.512 -8.182 4.881 1.00 0.00 C ATOM 737 CG1 VAL A 47 -3.230 -9.446 4.091 1.00 0.00 C ATOM 738 CG2 VAL A 47 -4.538 -8.448 5.971 1.00 0.00 C ATOM 0 H VAL A 47 -3.188 -5.834 5.938 1.00 0.00 H new ATOM 0 HA VAL A 47 -1.783 -8.388 6.138 1.00 0.00 H new ATOM 0 HB VAL A 47 -3.923 -7.437 4.200 1.00 0.00 H new ATOM 0 HG11 VAL A 47 -4.160 -9.827 3.670 1.00 0.00 H new ATOM 0 HG12 VAL A 47 -2.531 -9.223 3.285 1.00 0.00 H new ATOM 0 HG13 VAL A 47 -2.796 -10.198 4.750 1.00 0.00 H new ATOM 0 HG21 VAL A 47 -5.450 -8.842 5.523 1.00 0.00 H new ATOM 0 HG22 VAL A 47 -4.138 -9.174 6.678 1.00 0.00 H new ATOM 0 HG23 VAL A 47 -4.763 -7.518 6.494 1.00 0.00 H new ATOM 748 N CYS A 48 -0.220 -8.128 4.211 1.00 0.00 N ATOM 749 CA CYS A 48 0.784 -7.898 3.205 1.00 0.00 C ATOM 750 C CYS A 48 0.303 -8.476 1.886 1.00 0.00 C ATOM 751 O CYS A 48 0.472 -9.665 1.597 1.00 0.00 O ATOM 752 CB CYS A 48 2.127 -8.495 3.638 1.00 0.00 C ATOM 753 SG CYS A 48 2.712 -7.876 5.254 1.00 0.00 S ATOM 0 H CYS A 48 -0.082 -8.974 4.764 1.00 0.00 H new ATOM 0 HA CYS A 48 0.942 -6.827 3.075 1.00 0.00 H new ATOM 0 HB2 CYS A 48 2.035 -9.580 3.685 1.00 0.00 H new ATOM 0 HB3 CYS A 48 2.877 -8.271 2.879 1.00 0.00 H new ATOM 758 N ALA A 49 -0.360 -7.628 1.129 1.00 0.00 N ATOM 759 CA ALA A 49 -0.893 -7.983 -0.160 1.00 0.00 C ATOM 760 C ALA A 49 0.239 -8.072 -1.169 1.00 0.00 C ATOM 761 O ALA A 49 1.207 -7.315 -1.102 1.00 0.00 O ATOM 762 CB ALA A 49 -1.933 -6.954 -0.578 1.00 0.00 C ATOM 0 H ALA A 49 -0.544 -6.662 1.399 1.00 0.00 H new ATOM 0 HA ALA A 49 -1.380 -8.957 -0.111 1.00 0.00 H new ATOM 0 HB1 ALA A 49 -2.338 -7.221 -1.554 1.00 0.00 H new ATOM 0 HB2 ALA A 49 -2.739 -6.933 0.155 1.00 0.00 H new ATOM 0 HB3 ALA A 49 -1.468 -5.970 -0.635 1.00 0.00 H new ATOM 768 N ASN A 50 0.137 -9.018 -2.081 1.00 0.00 N ATOM 769 CA ASN A 50 1.211 -9.271 -3.024 1.00 0.00 C ATOM 770 C ASN A 50 1.122 -8.268 -4.161 1.00 0.00 C ATOM 771 O ASN A 50 0.033 -7.905 -4.583 1.00 0.00 O ATOM 772 CB ASN A 50 1.149 -10.694 -3.614 1.00 0.00 C ATOM 773 CG ASN A 50 0.501 -11.755 -2.728 1.00 0.00 C ATOM 774 OD1 ASN A 50 -0.010 -12.747 -3.234 1.00 0.00 O ATOM 775 ND2 ASN A 50 0.470 -11.554 -1.420 1.00 0.00 N ATOM 0 H ASN A 50 -0.676 -9.624 -2.190 1.00 0.00 H new ATOM 0 HA ASN A 50 2.152 -9.172 -2.483 1.00 0.00 H new ATOM 0 HB2 ASN A 50 0.603 -10.652 -4.556 1.00 0.00 H new ATOM 0 HB3 ASN A 50 2.164 -11.014 -3.848 1.00 0.00 H new ATOM 0 HD21 ASN A 50 0.014 -12.233 -0.810 1.00 0.00 H new ATOM 0 HD22 ASN A 50 0.902 -10.720 -1.022 1.00 0.00 H new ATOM 782 N PRO A 51 2.257 -7.786 -4.667 1.00 0.00 N ATOM 783 CA PRO A 51 2.273 -6.875 -5.801 1.00 0.00 C ATOM 784 C PRO A 51 2.168 -7.604 -7.149 1.00 0.00 C ATOM 785 O PRO A 51 2.180 -6.977 -8.210 1.00 0.00 O ATOM 786 CB PRO A 51 3.625 -6.159 -5.678 1.00 0.00 C ATOM 787 CG PRO A 51 4.271 -6.700 -4.440 1.00 0.00 C ATOM 788 CD PRO A 51 3.606 -8.015 -4.154 1.00 0.00 C ATOM 0 HA PRO A 51 1.418 -6.199 -5.782 1.00 0.00 H new ATOM 0 HB2 PRO A 51 4.246 -6.345 -6.554 1.00 0.00 H new ATOM 0 HB3 PRO A 51 3.489 -5.080 -5.607 1.00 0.00 H new ATOM 0 HG2 PRO A 51 5.343 -6.831 -4.587 1.00 0.00 H new ATOM 0 HG3 PRO A 51 4.146 -6.012 -3.604 1.00 0.00 H new ATOM 0 HD2 PRO A 51 4.101 -8.843 -4.662 1.00 0.00 H new ATOM 0 HD3 PRO A 51 3.604 -8.249 -3.089 1.00 0.00 H new ATOM 796 N LYS A 52 2.048 -8.927 -7.104 1.00 0.00 N ATOM 797 CA LYS A 52 2.033 -9.732 -8.323 1.00 0.00 C ATOM 798 C LYS A 52 0.618 -10.091 -8.763 1.00 0.00 C ATOM 799 O LYS A 52 0.267 -9.912 -9.929 1.00 0.00 O ATOM 800 CB LYS A 52 2.850 -11.011 -8.138 1.00 0.00 C ATOM 801 CG LYS A 52 4.344 -10.773 -8.011 1.00 0.00 C ATOM 802 CD LYS A 52 5.109 -12.085 -7.976 1.00 0.00 C ATOM 803 CE LYS A 52 6.613 -11.861 -7.912 1.00 0.00 C ATOM 804 NZ LYS A 52 7.026 -11.201 -6.644 1.00 0.00 N ATOM 0 H LYS A 52 1.960 -9.464 -6.241 1.00 0.00 H new ATOM 0 HA LYS A 52 2.483 -9.121 -9.105 1.00 0.00 H new ATOM 0 HB2 LYS A 52 2.498 -11.530 -7.247 1.00 0.00 H new ATOM 0 HB3 LYS A 52 2.668 -11.673 -8.985 1.00 0.00 H new ATOM 0 HG2 LYS A 52 4.691 -10.169 -8.849 1.00 0.00 H new ATOM 0 HG3 LYS A 52 4.549 -10.206 -7.103 1.00 0.00 H new ATOM 0 HD2 LYS A 52 4.791 -12.668 -7.112 1.00 0.00 H new ATOM 0 HD3 LYS A 52 4.866 -12.671 -8.862 1.00 0.00 H new ATOM 0 HE2 LYS A 52 7.126 -12.818 -8.006 1.00 0.00 H new ATOM 0 HE3 LYS A 52 6.924 -11.248 -8.758 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 8.061 -11.098 -6.627 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 6.584 -10.262 -6.581 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 6.723 -11.781 -5.836 1.00 0.00 H new ATOM 818 N GLN A 53 -0.192 -10.586 -7.837 1.00 0.00 N ATOM 819 CA GLN A 53 -1.529 -11.070 -8.176 1.00 0.00 C ATOM 820 C GLN A 53 -2.444 -9.943 -8.673 1.00 0.00 C ATOM 821 O GLN A 53 -2.112 -8.758 -8.568 1.00 0.00 O ATOM 822 CB GLN A 53 -2.157 -11.847 -6.999 1.00 0.00 C ATOM 823 CG GLN A 53 -1.565 -11.540 -5.623 1.00 0.00 C ATOM 824 CD GLN A 53 -1.905 -10.155 -5.129 1.00 0.00 C ATOM 825 OE1 GLN A 53 -2.050 -9.234 -5.911 1.00 0.00 O ATOM 826 NE2 GLN A 53 -2.065 -10.001 -3.823 1.00 0.00 N ATOM 0 H GLN A 53 0.049 -10.664 -6.849 1.00 0.00 H new ATOM 0 HA GLN A 53 -1.419 -11.767 -9.007 1.00 0.00 H new ATOM 0 HB2 GLN A 53 -3.225 -11.633 -6.973 1.00 0.00 H new ATOM 0 HB3 GLN A 53 -2.051 -12.914 -7.192 1.00 0.00 H new ATOM 0 HG2 GLN A 53 -1.929 -12.275 -4.905 1.00 0.00 H new ATOM 0 HG3 GLN A 53 -0.481 -11.648 -5.668 1.00 0.00 H new ATOM 0 HE21 GLN A 53 -1.936 -10.795 -3.196 1.00 0.00 H new ATOM 0 HE22 GLN A 53 -2.318 -9.088 -3.444 1.00 0.00 H new ATOM 835 N THR A 54 -3.581 -10.318 -9.254 1.00 0.00 N ATOM 836 CA THR A 54 -4.484 -9.348 -9.859 1.00 0.00 C ATOM 837 C THR A 54 -5.594 -8.906 -8.918 1.00 0.00 C ATOM 838 O THR A 54 -6.125 -7.807 -9.074 1.00 0.00 O ATOM 839 CB THR A 54 -5.117 -9.896 -11.142 1.00 0.00 C ATOM 840 OG1 THR A 54 -5.273 -11.315 -11.032 1.00 0.00 O ATOM 841 CG2 THR A 54 -4.272 -9.545 -12.353 1.00 0.00 C ATOM 0 H THR A 54 -3.897 -11.286 -9.318 1.00 0.00 H new ATOM 0 HA THR A 54 -3.865 -8.481 -10.091 1.00 0.00 H new ATOM 0 HB THR A 54 -6.097 -9.438 -11.275 1.00 0.00 H new ATOM 0 HG1 THR A 54 -5.680 -11.664 -11.853 1.00 0.00 H new ATOM 0 HG21 THR A 54 -4.741 -9.944 -13.252 1.00 0.00 H new ATOM 0 HG22 THR A 54 -4.190 -8.461 -12.437 1.00 0.00 H new ATOM 0 HG23 THR A 54 -3.278 -9.977 -12.240 1.00 0.00 H new ATOM 849 N TRP A 55 -5.952 -9.746 -7.946 1.00 0.00 N ATOM 850 CA TRP A 55 -6.995 -9.374 -6.997 1.00 0.00 C ATOM 851 C TRP A 55 -6.603 -8.092 -6.280 1.00 0.00 C ATOM 852 O TRP A 55 -7.444 -7.242 -6.008 1.00 0.00 O ATOM 853 CB TRP A 55 -7.308 -10.507 -6.023 1.00 0.00 C ATOM 854 CG TRP A 55 -6.216 -10.808 -5.074 1.00 0.00 C ATOM 855 CD1 TRP A 55 -5.224 -11.689 -5.222 1.00 0.00 C ATOM 856 CD2 TRP A 55 -6.029 -10.221 -3.828 1.00 0.00 C ATOM 857 NE1 TRP A 55 -4.420 -11.693 -4.134 1.00 0.00 N ATOM 858 CE2 TRP A 55 -4.889 -10.782 -3.254 1.00 0.00 C ATOM 859 CE3 TRP A 55 -6.712 -9.266 -3.156 1.00 0.00 C ATOM 860 CZ2 TRP A 55 -4.427 -10.411 -2.002 1.00 0.00 C ATOM 861 CZ3 TRP A 55 -6.275 -8.897 -1.949 1.00 0.00 C ATOM 862 CH2 TRP A 55 -5.141 -9.446 -1.364 1.00 0.00 C ATOM 0 H TRP A 55 -5.544 -10.669 -7.798 1.00 0.00 H new ATOM 0 HA TRP A 55 -7.917 -9.189 -7.548 1.00 0.00 H new ATOM 0 HB2 TRP A 55 -8.204 -10.249 -5.459 1.00 0.00 H new ATOM 0 HB3 TRP A 55 -7.538 -11.408 -6.592 1.00 0.00 H new ATOM 0 HD1 TRP A 55 -5.083 -12.313 -6.092 1.00 0.00 H new ATOM 0 HE1 TRP A 55 -3.599 -12.284 -4.001 1.00 0.00 H new ATOM 0 HE3 TRP A 55 -7.592 -8.812 -3.586 1.00 0.00 H new ATOM 0 HZ2 TRP A 55 -3.551 -10.862 -1.559 1.00 0.00 H new ATOM 0 HZ3 TRP A 55 -6.825 -8.142 -1.407 1.00 0.00 H new ATOM 0 HH2 TRP A 55 -4.823 -9.102 -0.391 1.00 0.00 H new ATOM 873 N VAL A 56 -5.311 -7.940 -6.037 1.00 0.00 N ATOM 874 CA VAL A 56 -4.777 -6.723 -5.457 1.00 0.00 C ATOM 875 C VAL A 56 -4.863 -5.570 -6.440 1.00 0.00 C ATOM 876 O VAL A 56 -5.303 -4.481 -6.080 1.00 0.00 O ATOM 877 CB VAL A 56 -3.319 -6.931 -5.015 1.00 0.00 C ATOM 878 CG1 VAL A 56 -2.449 -5.718 -5.273 1.00 0.00 C ATOM 879 CG2 VAL A 56 -3.267 -7.297 -3.557 1.00 0.00 C ATOM 0 H VAL A 56 -4.609 -8.653 -6.235 1.00 0.00 H new ATOM 0 HA VAL A 56 -5.379 -6.476 -4.582 1.00 0.00 H new ATOM 0 HB VAL A 56 -2.919 -7.747 -5.617 1.00 0.00 H new ATOM 0 HG11 VAL A 56 -1.431 -5.923 -4.941 1.00 0.00 H new ATOM 0 HG12 VAL A 56 -2.445 -5.494 -6.340 1.00 0.00 H new ATOM 0 HG13 VAL A 56 -2.844 -4.863 -4.724 1.00 0.00 H new ATOM 0 HG21 VAL A 56 -2.230 -7.442 -3.255 1.00 0.00 H new ATOM 0 HG22 VAL A 56 -3.709 -6.496 -2.965 1.00 0.00 H new ATOM 0 HG23 VAL A 56 -3.825 -8.219 -3.393 1.00 0.00 H new ATOM 889 N LYS A 57 -4.458 -5.824 -7.682 1.00 0.00 N ATOM 890 CA LYS A 57 -4.442 -4.791 -8.708 1.00 0.00 C ATOM 891 C LYS A 57 -5.835 -4.213 -8.910 1.00 0.00 C ATOM 892 O LYS A 57 -5.986 -3.031 -9.221 1.00 0.00 O ATOM 893 CB LYS A 57 -3.884 -5.345 -10.019 1.00 0.00 C ATOM 894 CG LYS A 57 -2.413 -5.705 -9.918 1.00 0.00 C ATOM 895 CD LYS A 57 -1.844 -6.183 -11.242 1.00 0.00 C ATOM 896 CE LYS A 57 -0.325 -6.253 -11.189 1.00 0.00 C ATOM 897 NZ LYS A 57 0.154 -7.131 -10.088 1.00 0.00 N ATOM 0 H LYS A 57 -4.137 -6.738 -8.000 1.00 0.00 H new ATOM 0 HA LYS A 57 -3.788 -3.985 -8.375 1.00 0.00 H new ATOM 0 HB2 LYS A 57 -4.452 -6.229 -10.307 1.00 0.00 H new ATOM 0 HB3 LYS A 57 -4.021 -4.607 -10.809 1.00 0.00 H new ATOM 0 HG2 LYS A 57 -1.851 -4.836 -9.576 1.00 0.00 H new ATOM 0 HG3 LYS A 57 -2.283 -6.484 -9.167 1.00 0.00 H new ATOM 0 HD2 LYS A 57 -2.249 -7.166 -11.482 1.00 0.00 H new ATOM 0 HD3 LYS A 57 -2.153 -5.508 -12.040 1.00 0.00 H new ATOM 0 HE2 LYS A 57 0.054 -6.625 -12.141 1.00 0.00 H new ATOM 0 HE3 LYS A 57 0.080 -5.250 -11.055 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 1.162 -6.946 -9.910 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 -0.392 -6.935 -9.225 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 0.028 -8.127 -10.358 1.00 0.00 H new ATOM 911 N TYR A 58 -6.851 -5.045 -8.713 1.00 0.00 N ATOM 912 CA TYR A 58 -8.219 -4.574 -8.725 1.00 0.00 C ATOM 913 C TYR A 58 -8.449 -3.610 -7.558 1.00 0.00 C ATOM 914 O TYR A 58 -8.937 -2.491 -7.747 1.00 0.00 O ATOM 915 CB TYR A 58 -9.199 -5.753 -8.638 1.00 0.00 C ATOM 916 CG TYR A 58 -10.529 -5.388 -8.015 1.00 0.00 C ATOM 917 CD1 TYR A 58 -11.386 -4.483 -8.629 1.00 0.00 C ATOM 918 CD2 TYR A 58 -10.918 -5.937 -6.797 1.00 0.00 C ATOM 919 CE1 TYR A 58 -12.588 -4.135 -8.049 1.00 0.00 C ATOM 920 CE2 TYR A 58 -12.119 -5.595 -6.213 1.00 0.00 C ATOM 921 CZ TYR A 58 -12.951 -4.695 -6.839 1.00 0.00 C ATOM 922 OH TYR A 58 -14.148 -4.354 -6.251 1.00 0.00 O ATOM 0 H TYR A 58 -6.748 -6.046 -8.544 1.00 0.00 H new ATOM 0 HA TYR A 58 -8.397 -4.048 -9.663 1.00 0.00 H new ATOM 0 HB2 TYR A 58 -9.372 -6.146 -9.640 1.00 0.00 H new ATOM 0 HB3 TYR A 58 -8.742 -6.553 -8.056 1.00 0.00 H new ATOM 0 HD1 TYR A 58 -11.106 -4.045 -9.576 1.00 0.00 H new ATOM 0 HD2 TYR A 58 -10.268 -6.643 -6.301 1.00 0.00 H new ATOM 0 HE1 TYR A 58 -13.242 -3.428 -8.538 1.00 0.00 H new ATOM 0 HE2 TYR A 58 -12.406 -6.032 -5.268 1.00 0.00 H new ATOM 0 HH TYR A 58 -14.247 -4.840 -5.406 1.00 0.00 H new ATOM 932 N ILE A 59 -8.086 -4.052 -6.356 1.00 0.00 N ATOM 933 CA ILE A 59 -8.320 -3.274 -5.144 1.00 0.00 C ATOM 934 C ILE A 59 -7.577 -1.943 -5.189 1.00 0.00 C ATOM 935 O ILE A 59 -8.183 -0.879 -5.086 1.00 0.00 O ATOM 936 CB ILE A 59 -7.884 -4.033 -3.881 1.00 0.00 C ATOM 937 CG1 ILE A 59 -8.446 -5.445 -3.898 1.00 0.00 C ATOM 938 CG2 ILE A 59 -8.357 -3.291 -2.639 1.00 0.00 C ATOM 939 CD1 ILE A 59 -8.078 -6.259 -2.686 1.00 0.00 C ATOM 0 H ILE A 59 -7.627 -4.949 -6.196 1.00 0.00 H new ATOM 0 HA ILE A 59 -9.394 -3.096 -5.100 1.00 0.00 H new ATOM 0 HB ILE A 59 -6.796 -4.092 -3.862 1.00 0.00 H new ATOM 0 HG12 ILE A 59 -9.532 -5.393 -3.973 1.00 0.00 H new ATOM 0 HG13 ILE A 59 -8.089 -5.958 -4.791 1.00 0.00 H new ATOM 0 HG21 ILE A 59 -8.044 -3.836 -1.748 1.00 0.00 H new ATOM 0 HG22 ILE A 59 -7.922 -2.292 -2.625 1.00 0.00 H new ATOM 0 HG23 ILE A 59 -9.444 -3.214 -2.653 1.00 0.00 H new ATOM 0 HD11 ILE A 59 -8.515 -7.254 -2.770 1.00 0.00 H new ATOM 0 HD12 ILE A 59 -6.993 -6.343 -2.620 1.00 0.00 H new ATOM 0 HD13 ILE A 59 -8.459 -5.770 -1.790 1.00 0.00 H new ATOM 951 N VAL A 60 -6.260 -2.015 -5.367 1.00 0.00 N ATOM 952 CA VAL A 60 -5.413 -0.831 -5.344 1.00 0.00 C ATOM 953 C VAL A 60 -5.786 0.144 -6.468 1.00 0.00 C ATOM 954 O VAL A 60 -5.572 1.355 -6.350 1.00 0.00 O ATOM 955 CB VAL A 60 -3.908 -1.208 -5.412 1.00 0.00 C ATOM 956 CG1 VAL A 60 -3.622 -2.106 -6.600 1.00 0.00 C ATOM 957 CG2 VAL A 60 -3.034 0.034 -5.474 1.00 0.00 C ATOM 0 H VAL A 60 -5.757 -2.887 -5.529 1.00 0.00 H new ATOM 0 HA VAL A 60 -5.586 -0.327 -4.393 1.00 0.00 H new ATOM 0 HB VAL A 60 -3.668 -1.755 -4.500 1.00 0.00 H new ATOM 0 HG11 VAL A 60 -2.561 -2.353 -6.622 1.00 0.00 H new ATOM 0 HG12 VAL A 60 -4.206 -3.022 -6.513 1.00 0.00 H new ATOM 0 HG13 VAL A 60 -3.893 -1.589 -7.521 1.00 0.00 H new ATOM 0 HG21 VAL A 60 -1.986 -0.261 -5.521 1.00 0.00 H new ATOM 0 HG22 VAL A 60 -3.288 0.614 -6.361 1.00 0.00 H new ATOM 0 HG23 VAL A 60 -3.201 0.641 -4.584 1.00 0.00 H new ATOM 967 N ARG A 61 -6.371 -0.372 -7.544 1.00 0.00 N ATOM 968 CA ARG A 61 -6.902 0.485 -8.593 1.00 0.00 C ATOM 969 C ARG A 61 -8.037 1.345 -8.046 1.00 0.00 C ATOM 970 O ARG A 61 -8.055 2.563 -8.239 1.00 0.00 O ATOM 971 CB ARG A 61 -7.399 -0.345 -9.778 1.00 0.00 C ATOM 972 CG ARG A 61 -8.099 0.488 -10.837 1.00 0.00 C ATOM 973 CD ARG A 61 -8.638 -0.364 -11.974 1.00 0.00 C ATOM 974 NE ARG A 61 -9.459 0.437 -12.880 1.00 0.00 N ATOM 975 CZ ARG A 61 -9.365 0.421 -14.214 1.00 0.00 C ATOM 976 NH1 ARG A 61 -8.541 -0.422 -14.824 1.00 0.00 N ATOM 977 NH2 ARG A 61 -10.111 1.247 -14.933 1.00 0.00 N ATOM 0 H ARG A 61 -6.488 -1.372 -7.710 1.00 0.00 H new ATOM 0 HA ARG A 61 -6.098 1.133 -8.941 1.00 0.00 H new ATOM 0 HB2 ARG A 61 -6.554 -0.862 -10.231 1.00 0.00 H new ATOM 0 HB3 ARG A 61 -8.084 -1.111 -9.415 1.00 0.00 H new ATOM 0 HG2 ARG A 61 -8.919 1.040 -10.379 1.00 0.00 H new ATOM 0 HG3 ARG A 61 -7.402 1.225 -11.236 1.00 0.00 H new ATOM 0 HD2 ARG A 61 -7.810 -0.809 -12.525 1.00 0.00 H new ATOM 0 HD3 ARG A 61 -9.230 -1.185 -11.570 1.00 0.00 H new ATOM 0 HE ARG A 61 -10.156 1.055 -12.464 1.00 0.00 H new ATOM 0 HH11 ARG A 61 -7.972 -1.066 -14.275 1.00 0.00 H new ATOM 0 HH12 ARG A 61 -8.477 -0.426 -15.842 1.00 0.00 H new ATOM 0 HH21 ARG A 61 -10.752 1.890 -14.469 1.00 0.00 H new ATOM 0 HH22 ARG A 61 -10.044 1.240 -15.951 1.00 0.00 H new ATOM 991 N LEU A 62 -8.958 0.713 -7.324 1.00 0.00 N ATOM 992 CA LEU A 62 -10.102 1.421 -6.758 1.00 0.00 C ATOM 993 C LEU A 62 -9.698 2.194 -5.508 1.00 0.00 C ATOM 994 O LEU A 62 -10.518 2.865 -4.885 1.00 0.00 O ATOM 995 CB LEU A 62 -11.242 0.456 -6.425 1.00 0.00 C ATOM 996 CG LEU A 62 -11.950 -0.161 -7.631 1.00 0.00 C ATOM 997 CD1 LEU A 62 -13.186 -0.914 -7.174 1.00 0.00 C ATOM 998 CD2 LEU A 62 -12.312 0.914 -8.650 1.00 0.00 C ATOM 0 H LEU A 62 -8.935 -0.286 -7.117 1.00 0.00 H new ATOM 0 HA LEU A 62 -10.454 2.126 -7.511 1.00 0.00 H new ATOM 0 HB2 LEU A 62 -10.845 -0.349 -5.807 1.00 0.00 H new ATOM 0 HB3 LEU A 62 -11.980 0.986 -5.823 1.00 0.00 H new ATOM 0 HG LEU A 62 -11.274 -0.865 -8.116 1.00 0.00 H new ATOM 0 HD11 LEU A 62 -13.686 -1.351 -8.038 1.00 0.00 H new ATOM 0 HD12 LEU A 62 -12.895 -1.706 -6.484 1.00 0.00 H new ATOM 0 HD13 LEU A 62 -13.866 -0.226 -6.671 1.00 0.00 H new ATOM 0 HD21 LEU A 62 -12.815 0.454 -9.501 1.00 0.00 H new ATOM 0 HD22 LEU A 62 -12.975 1.645 -8.188 1.00 0.00 H new ATOM 0 HD23 LEU A 62 -11.405 1.412 -8.991 1.00 0.00 H new ATOM 1010 N LEU A 63 -8.433 2.072 -5.144 1.00 0.00 N ATOM 1011 CA LEU A 63 -7.878 2.810 -4.022 1.00 0.00 C ATOM 1012 C LEU A 63 -7.168 4.071 -4.506 1.00 0.00 C ATOM 1013 O LEU A 63 -7.548 5.184 -4.145 1.00 0.00 O ATOM 1014 CB LEU A 63 -6.906 1.926 -3.237 1.00 0.00 C ATOM 1015 CG LEU A 63 -7.485 1.244 -1.992 1.00 0.00 C ATOM 1016 CD1 LEU A 63 -7.809 2.265 -0.916 1.00 0.00 C ATOM 1017 CD2 LEU A 63 -8.730 0.447 -2.334 1.00 0.00 C ATOM 0 H LEU A 63 -7.765 1.462 -5.615 1.00 0.00 H new ATOM 0 HA LEU A 63 -8.696 3.105 -3.365 1.00 0.00 H new ATOM 0 HB2 LEU A 63 -6.523 1.155 -3.906 1.00 0.00 H new ATOM 0 HB3 LEU A 63 -6.055 2.535 -2.932 1.00 0.00 H new ATOM 0 HG LEU A 63 -6.726 0.560 -1.612 1.00 0.00 H new ATOM 0 HD11 LEU A 63 -8.218 1.756 -0.043 1.00 0.00 H new ATOM 0 HD12 LEU A 63 -6.900 2.797 -0.633 1.00 0.00 H new ATOM 0 HD13 LEU A 63 -8.541 2.976 -1.298 1.00 0.00 H new ATOM 0 HD21 LEU A 63 -9.119 -0.026 -1.432 1.00 0.00 H new ATOM 0 HD22 LEU A 63 -9.486 1.113 -2.749 1.00 0.00 H new ATOM 0 HD23 LEU A 63 -8.481 -0.320 -3.067 1.00 0.00 H new ATOM 1029 N SER A 64 -6.176 3.881 -5.370 1.00 0.00 N ATOM 1030 CA SER A 64 -5.273 4.957 -5.770 1.00 0.00 C ATOM 1031 C SER A 64 -5.992 6.066 -6.542 1.00 0.00 C ATOM 1032 O SER A 64 -5.719 7.248 -6.339 1.00 0.00 O ATOM 1033 CB SER A 64 -4.142 4.380 -6.622 1.00 0.00 C ATOM 1034 OG SER A 64 -3.504 3.296 -5.960 1.00 0.00 O ATOM 0 H SER A 64 -5.975 2.983 -5.811 1.00 0.00 H new ATOM 0 HA SER A 64 -4.871 5.406 -4.862 1.00 0.00 H new ATOM 0 HB2 SER A 64 -4.540 4.042 -7.579 1.00 0.00 H new ATOM 0 HB3 SER A 64 -3.411 5.159 -6.838 1.00 0.00 H new ATOM 0 HG SER A 64 -4.104 2.522 -5.947 1.00 0.00 H new