USER MOD reduce.3.24.130724 H: found=0, std=0, add=445, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 438 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 34 GLN : amide:sc= 0.711 K(o=0.32,f=-0.44) USER MOD Set 1.2: A 44 GLN : amide:sc= -0.39 K(o=0.32,f=-3.1!) USER MOD Set 2.1: A 38 CYS SG : rot 176:sc= -2.69! USER MOD Set 2.2: A 41 CYS SG : rot -133:sc= -8.97! USER MOD Set 2.3: A 59 CYS SG : rot 150:sc= -6.39! USER MOD Set 2.4: A 61 HIS : no HD1:sc= -1.84! C(o=-20!,f=-23!) USER MOD Set 2.5: A 65 MET CE :methyl -174:sc= 0 (180deg=0) USER MOD Set 3.1: A 26 SER OG : rot -42:sc= 0.192 USER MOD Set 3.2: A 27 ASN : amide:sc= -5.56! C(o=-6.6!,f=-9.5!) USER MOD Set 3.3: A 31 TYR OH : rot 180:sc= -1.22! USER MOD Set 4.1: A 10 CYS SG : rot 178:sc= 0.141 USER MOD Set 4.2: A 13 CYS SG : rot -125:sc= -3.46! USER MOD Set 4.3: A 32 HIS : no HD1:sc= -3.57! C(o=-12!,f=-15!) USER MOD Set 4.4: A 35 CYS SG : rot 147:sc= -4.62! USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ -148:sc= -0.024 (180deg=-2.55!) USER MOD Single : A 22 LYS NZ :NH3+ -146:sc= 1.08 (180deg=-0.43) USER MOD Single : A 25 ASN : amide:sc= -1.27 K(o=-1.3,f=-4.1) USER MOD Single : A 40 GLN :FLIP amide:sc= -1.97 F(o=-5.4!,f=-2) USER MOD Single : A 43 GLN : amide:sc= 0.289 K(o=0.29,f=-0.35) USER MOD Single : A 51 TYR OH : rot 180:sc= 0 USER MOD Single : A 57 LYS NZ :NH3+ -127:sc= -1.46! (180deg=-5.27!) USER MOD Single : A 58 TYR OH : rot 49:sc= -0.398 USER MOD Single : A 64 GLN :FLIP amide:sc= 0 F(o=-0.76,f=0) USER MOD ----------------------------------------------------------------- ATOM 92 N ALA A 8 3.259 -14.354 -7.433 1.00 0.00 N ATOM 93 CA ALA A 8 3.465 -12.894 -7.686 1.00 0.00 C ATOM 94 C ALA A 8 2.143 -12.245 -8.113 1.00 0.00 C ATOM 95 O ALA A 8 1.637 -12.491 -9.192 1.00 0.00 O ATOM 96 CB ALA A 8 4.514 -12.701 -8.788 1.00 0.00 C ATOM 0 HA ALA A 8 3.815 -12.421 -6.768 1.00 0.00 H new ATOM 0 HB1 ALA A 8 4.660 -11.636 -8.969 1.00 0.00 H new ATOM 0 HB2 ALA A 8 5.457 -13.149 -8.475 1.00 0.00 H new ATOM 0 HB3 ALA A 8 4.171 -13.181 -9.705 1.00 0.00 H new ATOM 102 N THR A 9 1.585 -11.409 -7.273 1.00 0.00 N ATOM 103 CA THR A 9 0.300 -10.735 -7.626 1.00 0.00 C ATOM 104 C THR A 9 0.455 -9.219 -7.463 1.00 0.00 C ATOM 105 O THR A 9 1.302 -8.747 -6.728 1.00 0.00 O ATOM 106 CB THR A 9 -0.818 -11.239 -6.705 1.00 0.00 C ATOM 107 OG1 THR A 9 -0.516 -10.893 -5.360 1.00 0.00 O ATOM 108 CG2 THR A 9 -0.940 -12.760 -6.826 1.00 0.00 C ATOM 0 H THR A 9 1.965 -11.165 -6.358 1.00 0.00 H new ATOM 0 HA THR A 9 0.045 -10.964 -8.661 1.00 0.00 H new ATOM 0 HB THR A 9 -1.761 -10.777 -6.997 1.00 0.00 H new ATOM 0 HG1 THR A 9 -1.231 -11.213 -4.771 1.00 0.00 H new ATOM 0 HG21 THR A 9 -1.735 -13.115 -6.170 1.00 0.00 H new ATOM 0 HG22 THR A 9 -1.174 -13.025 -7.857 1.00 0.00 H new ATOM 0 HG23 THR A 9 0.003 -13.225 -6.537 1.00 0.00 H new ATOM 116 N CYS A 10 -0.352 -8.457 -8.156 1.00 0.00 N ATOM 117 CA CYS A 10 -0.257 -6.966 -8.070 1.00 0.00 C ATOM 118 C CYS A 10 -0.535 -6.481 -6.647 1.00 0.00 C ATOM 119 O CYS A 10 -1.187 -7.140 -5.862 1.00 0.00 O ATOM 120 CB CYS A 10 -1.264 -6.345 -9.033 1.00 0.00 C ATOM 121 SG CYS A 10 -1.034 -4.552 -9.096 1.00 0.00 S ATOM 0 H CYS A 10 -1.078 -8.805 -8.782 1.00 0.00 H new ATOM 0 HA CYS A 10 0.754 -6.662 -8.340 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -1.139 -6.771 -10.028 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -2.279 -6.579 -8.712 1.00 0.00 H new ATOM 0 HG CYS A 10 -1.863 -4.038 -9.955 1.00 0.00 H new ATOM 126 N GLU A 11 -0.028 -5.326 -6.314 1.00 0.00 N ATOM 127 CA GLU A 11 -0.232 -4.769 -4.951 1.00 0.00 C ATOM 128 C GLU A 11 -1.530 -3.955 -4.907 1.00 0.00 C ATOM 129 O GLU A 11 -2.122 -3.772 -3.861 1.00 0.00 O ATOM 130 CB GLU A 11 0.951 -3.854 -4.622 1.00 0.00 C ATOM 131 CG GLU A 11 0.761 -3.228 -3.236 1.00 0.00 C ATOM 132 CD GLU A 11 0.719 -4.332 -2.176 1.00 0.00 C ATOM 133 OE1 GLU A 11 1.779 -4.797 -1.790 1.00 0.00 O ATOM 134 OE2 GLU A 11 -0.373 -4.696 -1.770 1.00 0.00 O ATOM 0 H GLU A 11 0.526 -4.739 -6.938 1.00 0.00 H new ATOM 0 HA GLU A 11 -0.300 -5.580 -4.226 1.00 0.00 H new ATOM 0 HB2 GLU A 11 1.880 -4.424 -4.648 1.00 0.00 H new ATOM 0 HB3 GLU A 11 1.036 -3.071 -5.375 1.00 0.00 H new ATOM 0 HG2 GLU A 11 1.576 -2.536 -3.023 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -0.163 -2.650 -3.210 1.00 0.00 H new ATOM 141 N ARG A 12 -1.962 -3.447 -6.031 1.00 0.00 N ATOM 142 CA ARG A 12 -3.205 -2.619 -6.054 1.00 0.00 C ATOM 143 C ARG A 12 -4.364 -3.415 -6.657 1.00 0.00 C ATOM 144 O ARG A 12 -5.503 -2.990 -6.612 1.00 0.00 O ATOM 145 CB ARG A 12 -2.969 -1.352 -6.895 1.00 0.00 C ATOM 146 CG ARG A 12 -1.467 -1.168 -7.179 1.00 0.00 C ATOM 147 CD ARG A 12 -1.098 0.311 -7.071 1.00 0.00 C ATOM 148 NE ARG A 12 -0.042 0.506 -6.021 1.00 0.00 N ATOM 149 CZ ARG A 12 -0.119 -0.079 -4.848 1.00 0.00 C ATOM 150 NH1 ARG A 12 -1.186 -0.746 -4.502 1.00 0.00 N ATOM 151 NH2 ARG A 12 0.867 0.039 -4.003 1.00 0.00 N ATOM 0 H ARG A 12 -1.507 -3.570 -6.936 1.00 0.00 H new ATOM 0 HA ARG A 12 -3.457 -2.341 -5.031 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -3.517 -1.424 -7.834 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -3.355 -0.480 -6.367 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -0.879 -1.752 -6.471 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -1.227 -1.540 -8.175 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -0.736 0.674 -8.033 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -1.983 0.897 -6.821 1.00 0.00 H new ATOM 0 HE ARG A 12 0.756 1.108 -6.224 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -1.974 -0.818 -5.146 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -1.232 -1.196 -3.588 1.00 0.00 H new ATOM 0 HH21 ARG A 12 1.692 0.583 -4.255 1.00 0.00 H new ATOM 0 HH22 ARG A 12 0.813 -0.413 -3.090 1.00 0.00 H new ATOM 165 N CYS A 13 -4.089 -4.556 -7.227 1.00 0.00 N ATOM 166 CA CYS A 13 -5.184 -5.364 -7.839 1.00 0.00 C ATOM 167 C CYS A 13 -4.976 -6.854 -7.536 1.00 0.00 C ATOM 168 O CYS A 13 -5.860 -7.661 -7.747 1.00 0.00 O ATOM 169 CB CYS A 13 -5.185 -5.133 -9.352 1.00 0.00 C ATOM 170 SG CYS A 13 -4.258 -6.453 -10.168 1.00 0.00 S ATOM 0 H CYS A 13 -3.157 -4.964 -7.296 1.00 0.00 H new ATOM 0 HA CYS A 13 -6.142 -5.057 -7.419 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -6.209 -5.109 -9.726 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -4.739 -4.166 -9.583 1.00 0.00 H new ATOM 0 HG CYS A 13 -3.325 -5.934 -10.910 1.00 0.00 H new ATOM 175 N LYS A 14 -3.818 -7.222 -7.048 1.00 0.00 N ATOM 176 CA LYS A 14 -3.548 -8.658 -6.733 1.00 0.00 C ATOM 177 C LYS A 14 -3.765 -9.510 -7.983 1.00 0.00 C ATOM 178 O LYS A 14 -4.304 -10.599 -7.921 1.00 0.00 O ATOM 179 CB LYS A 14 -4.483 -9.128 -5.610 1.00 0.00 C ATOM 180 CG LYS A 14 -4.218 -8.313 -4.341 1.00 0.00 C ATOM 181 CD LYS A 14 -2.934 -8.809 -3.667 1.00 0.00 C ATOM 182 CE LYS A 14 -2.551 -7.860 -2.529 1.00 0.00 C ATOM 183 NZ LYS A 14 -2.158 -6.538 -3.095 1.00 0.00 N ATOM 0 H LYS A 14 -3.044 -6.586 -6.853 1.00 0.00 H new ATOM 0 HA LYS A 14 -2.515 -8.766 -6.403 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -5.522 -9.013 -5.917 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -4.325 -10.188 -5.412 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -4.125 -7.256 -4.589 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -5.060 -8.406 -3.655 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -3.081 -9.817 -3.279 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -2.126 -8.863 -4.397 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -3.390 -7.739 -1.844 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -1.727 -8.280 -1.953 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -1.430 -6.105 -2.492 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -1.779 -6.670 -4.054 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -2.990 -5.916 -3.134 1.00 0.00 H new ATOM 197 N GLY A 15 -3.336 -9.027 -9.120 1.00 0.00 N ATOM 198 CA GLY A 15 -3.505 -9.809 -10.376 1.00 0.00 C ATOM 199 C GLY A 15 -2.255 -10.656 -10.595 1.00 0.00 C ATOM 200 O GLY A 15 -1.157 -10.142 -10.683 1.00 0.00 O ATOM 0 H GLY A 15 -2.876 -8.124 -9.231 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -4.387 -10.446 -10.309 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -3.660 -9.138 -11.221 1.00 0.00 H new ATOM 204 N GLY A 16 -2.412 -11.952 -10.672 1.00 0.00 N ATOM 205 CA GLY A 16 -1.231 -12.840 -10.874 1.00 0.00 C ATOM 206 C GLY A 16 -0.504 -12.447 -12.162 1.00 0.00 C ATOM 207 O GLY A 16 -0.898 -12.825 -13.248 1.00 0.00 O ATOM 0 H GLY A 16 -3.309 -12.433 -10.604 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -0.554 -12.759 -10.024 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -1.551 -13.880 -10.929 1.00 0.00 H new ATOM 211 N PHE A 17 0.556 -11.691 -12.042 1.00 0.00 N ATOM 212 CA PHE A 17 1.322 -11.267 -13.253 1.00 0.00 C ATOM 213 C PHE A 17 2.683 -11.970 -13.272 1.00 0.00 C ATOM 214 O PHE A 17 2.946 -12.855 -12.481 1.00 0.00 O ATOM 215 CB PHE A 17 1.517 -9.739 -13.255 1.00 0.00 C ATOM 216 CG PHE A 17 1.828 -9.204 -11.865 1.00 0.00 C ATOM 217 CD1 PHE A 17 2.400 -10.031 -10.884 1.00 0.00 C ATOM 218 CD2 PHE A 17 1.558 -7.859 -11.562 1.00 0.00 C ATOM 219 CE1 PHE A 17 2.692 -9.517 -9.620 1.00 0.00 C ATOM 220 CE2 PHE A 17 1.855 -7.352 -10.298 1.00 0.00 C ATOM 221 CZ PHE A 17 2.422 -8.181 -9.328 1.00 0.00 C ATOM 0 H PHE A 17 0.926 -11.348 -11.155 1.00 0.00 H new ATOM 0 HA PHE A 17 0.760 -11.546 -14.144 1.00 0.00 H new ATOM 0 HB2 PHE A 17 2.328 -9.478 -13.934 1.00 0.00 H new ATOM 0 HB3 PHE A 17 0.616 -9.259 -13.635 1.00 0.00 H new ATOM 0 HD1 PHE A 17 2.614 -11.066 -11.108 1.00 0.00 H new ATOM 0 HD2 PHE A 17 1.119 -7.216 -12.311 1.00 0.00 H new ATOM 0 HE1 PHE A 17 3.128 -10.156 -8.866 1.00 0.00 H new ATOM 0 HE2 PHE A 17 1.646 -6.317 -10.069 1.00 0.00 H new ATOM 0 HZ PHE A 17 2.652 -7.786 -8.349 1.00 0.00 H new ATOM 231 N ALA A 18 3.550 -11.585 -14.174 1.00 0.00 N ATOM 232 CA ALA A 18 4.893 -12.231 -14.247 1.00 0.00 C ATOM 233 C ALA A 18 5.765 -11.522 -15.298 1.00 0.00 C ATOM 234 O ALA A 18 6.845 -11.065 -14.980 1.00 0.00 O ATOM 235 CB ALA A 18 4.739 -13.713 -14.610 1.00 0.00 C ATOM 0 H ALA A 18 3.385 -10.851 -14.863 1.00 0.00 H new ATOM 0 HA ALA A 18 5.378 -12.150 -13.274 1.00 0.00 H new ATOM 0 HB1 ALA A 18 5.723 -14.179 -14.662 1.00 0.00 H new ATOM 0 HB2 ALA A 18 4.140 -14.214 -13.849 1.00 0.00 H new ATOM 0 HB3 ALA A 18 4.244 -13.801 -15.577 1.00 0.00 H new ATOM 241 N PRO A 19 5.280 -11.448 -16.524 1.00 0.00 N ATOM 242 CA PRO A 19 6.028 -10.793 -17.617 1.00 0.00 C ATOM 243 C PRO A 19 6.300 -9.325 -17.271 1.00 0.00 C ATOM 244 O PRO A 19 5.476 -8.658 -16.681 1.00 0.00 O ATOM 245 CB PRO A 19 5.111 -10.902 -18.844 1.00 0.00 C ATOM 246 CG PRO A 19 3.830 -11.659 -18.411 1.00 0.00 C ATOM 247 CD PRO A 19 3.968 -12.000 -16.919 1.00 0.00 C ATOM 0 HA PRO A 19 6.998 -11.258 -17.791 1.00 0.00 H new ATOM 0 HB2 PRO A 19 4.860 -9.911 -19.223 1.00 0.00 H new ATOM 0 HB3 PRO A 19 5.615 -11.434 -19.651 1.00 0.00 H new ATOM 0 HG2 PRO A 19 2.947 -11.044 -18.582 1.00 0.00 H new ATOM 0 HG3 PRO A 19 3.705 -12.567 -19.001 1.00 0.00 H new ATOM 0 HD2 PRO A 19 3.161 -11.557 -16.336 1.00 0.00 H new ATOM 0 HD3 PRO A 19 3.926 -13.077 -16.754 1.00 0.00 H new ATOM 255 N ALA A 20 7.454 -8.825 -17.637 1.00 0.00 N ATOM 256 CA ALA A 20 7.796 -7.402 -17.333 1.00 0.00 C ATOM 257 C ALA A 20 6.717 -6.469 -17.893 1.00 0.00 C ATOM 258 O ALA A 20 6.591 -5.333 -17.479 1.00 0.00 O ATOM 259 CB ALA A 20 9.145 -7.058 -17.969 1.00 0.00 C ATOM 0 H ALA A 20 8.177 -9.344 -18.136 1.00 0.00 H new ATOM 0 HA ALA A 20 7.853 -7.272 -16.252 1.00 0.00 H new ATOM 0 HB1 ALA A 20 9.397 -6.021 -17.749 1.00 0.00 H new ATOM 0 HB2 ALA A 20 9.916 -7.713 -17.563 1.00 0.00 H new ATOM 0 HB3 ALA A 20 9.084 -7.195 -19.049 1.00 0.00 H new ATOM 265 N GLU A 21 5.932 -6.943 -18.826 1.00 0.00 N ATOM 266 CA GLU A 21 4.855 -6.093 -19.406 1.00 0.00 C ATOM 267 C GLU A 21 3.742 -5.939 -18.371 1.00 0.00 C ATOM 268 O GLU A 21 3.094 -4.914 -18.287 1.00 0.00 O ATOM 269 CB GLU A 21 4.300 -6.768 -20.667 1.00 0.00 C ATOM 270 CG GLU A 21 3.145 -5.939 -21.241 1.00 0.00 C ATOM 271 CD GLU A 21 1.807 -6.579 -20.854 1.00 0.00 C ATOM 272 OE1 GLU A 21 1.506 -7.641 -21.376 1.00 0.00 O ATOM 273 OE2 GLU A 21 1.106 -5.997 -20.043 1.00 0.00 O ATOM 0 H GLU A 21 5.993 -7.886 -19.211 1.00 0.00 H new ATOM 0 HA GLU A 21 5.251 -5.112 -19.670 1.00 0.00 H new ATOM 0 HB2 GLU A 21 5.089 -6.871 -21.411 1.00 0.00 H new ATOM 0 HB3 GLU A 21 3.953 -7.774 -20.429 1.00 0.00 H new ATOM 0 HG2 GLU A 21 3.194 -4.918 -20.862 1.00 0.00 H new ATOM 0 HG3 GLU A 21 3.231 -5.881 -22.326 1.00 0.00 H new ATOM 280 N LYS A 22 3.525 -6.956 -17.580 1.00 0.00 N ATOM 281 CA LYS A 22 2.461 -6.890 -16.540 1.00 0.00 C ATOM 282 C LYS A 22 3.102 -6.734 -15.158 1.00 0.00 C ATOM 283 O LYS A 22 2.465 -6.316 -14.213 1.00 0.00 O ATOM 284 CB LYS A 22 1.636 -8.180 -16.579 1.00 0.00 C ATOM 285 CG LYS A 22 1.002 -8.340 -17.963 1.00 0.00 C ATOM 286 CD LYS A 22 0.231 -9.662 -18.028 1.00 0.00 C ATOM 287 CE LYS A 22 -0.034 -10.029 -19.491 1.00 0.00 C ATOM 288 NZ LYS A 22 -0.672 -8.875 -20.186 1.00 0.00 N ATOM 0 H LYS A 22 4.043 -7.834 -17.611 1.00 0.00 H new ATOM 0 HA LYS A 22 1.813 -6.035 -16.735 1.00 0.00 H new ATOM 0 HB2 LYS A 22 2.272 -9.037 -16.357 1.00 0.00 H new ATOM 0 HB3 LYS A 22 0.861 -8.152 -15.813 1.00 0.00 H new ATOM 0 HG2 LYS A 22 0.330 -7.506 -18.164 1.00 0.00 H new ATOM 0 HG3 LYS A 22 1.774 -8.320 -18.732 1.00 0.00 H new ATOM 0 HD2 LYS A 22 0.803 -10.453 -17.542 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -0.712 -9.572 -17.488 1.00 0.00 H new ATOM 0 HE2 LYS A 22 0.901 -10.293 -19.986 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -0.682 -10.904 -19.546 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -1.342 -9.227 -20.900 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -1.180 -8.290 -19.493 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 0.061 -8.302 -20.651 1.00 0.00 H new ATOM 302 N ILE A 23 4.360 -7.074 -15.037 1.00 0.00 N ATOM 303 CA ILE A 23 5.050 -6.955 -13.720 1.00 0.00 C ATOM 304 C ILE A 23 5.837 -5.642 -13.670 1.00 0.00 C ATOM 305 O ILE A 23 6.718 -5.399 -14.474 1.00 0.00 O ATOM 306 CB ILE A 23 5.996 -8.160 -13.532 1.00 0.00 C ATOM 307 CG1 ILE A 23 5.359 -9.164 -12.561 1.00 0.00 C ATOM 308 CG2 ILE A 23 7.356 -7.709 -12.979 1.00 0.00 C ATOM 309 CD1 ILE A 23 5.345 -8.590 -11.139 1.00 0.00 C ATOM 0 H ILE A 23 4.940 -7.430 -15.797 1.00 0.00 H new ATOM 0 HA ILE A 23 4.316 -6.951 -12.914 1.00 0.00 H new ATOM 0 HB ILE A 23 6.155 -8.629 -14.503 1.00 0.00 H new ATOM 0 HG12 ILE A 23 4.342 -9.393 -12.879 1.00 0.00 H new ATOM 0 HG13 ILE A 23 5.916 -10.101 -12.577 1.00 0.00 H new ATOM 0 HG21 ILE A 23 8.004 -8.576 -12.856 1.00 0.00 H new ATOM 0 HG22 ILE A 23 7.817 -7.007 -13.674 1.00 0.00 H new ATOM 0 HG23 ILE A 23 7.213 -7.223 -12.014 1.00 0.00 H new ATOM 0 HD11 ILE A 23 4.891 -9.311 -10.460 1.00 0.00 H new ATOM 0 HD12 ILE A 23 6.367 -8.384 -10.820 1.00 0.00 H new ATOM 0 HD13 ILE A 23 4.768 -7.666 -11.125 1.00 0.00 H new ATOM 321 N VAL A 24 5.529 -4.803 -12.717 1.00 0.00 N ATOM 322 CA VAL A 24 6.255 -3.507 -12.578 1.00 0.00 C ATOM 323 C VAL A 24 6.498 -3.263 -11.092 1.00 0.00 C ATOM 324 O VAL A 24 5.568 -3.153 -10.322 1.00 0.00 O ATOM 325 CB VAL A 24 5.412 -2.356 -13.144 1.00 0.00 C ATOM 326 CG1 VAL A 24 6.323 -1.171 -13.475 1.00 0.00 C ATOM 327 CG2 VAL A 24 4.688 -2.813 -14.415 1.00 0.00 C ATOM 0 H VAL A 24 4.799 -4.962 -12.023 1.00 0.00 H new ATOM 0 HA VAL A 24 7.195 -3.551 -13.128 1.00 0.00 H new ATOM 0 HB VAL A 24 4.674 -2.055 -12.401 1.00 0.00 H new ATOM 0 HG11 VAL A 24 5.725 -0.353 -13.877 1.00 0.00 H new ATOM 0 HG12 VAL A 24 6.831 -0.838 -12.570 1.00 0.00 H new ATOM 0 HG13 VAL A 24 7.063 -1.477 -14.214 1.00 0.00 H new ATOM 0 HG21 VAL A 24 4.092 -1.990 -14.810 1.00 0.00 H new ATOM 0 HG22 VAL A 24 5.421 -3.121 -15.161 1.00 0.00 H new ATOM 0 HG23 VAL A 24 4.035 -3.653 -14.180 1.00 0.00 H new ATOM 337 N ASN A 25 7.732 -3.185 -10.677 1.00 0.00 N ATOM 338 CA ASN A 25 8.014 -2.956 -9.230 1.00 0.00 C ATOM 339 C ASN A 25 8.510 -1.527 -9.024 1.00 0.00 C ATOM 340 O ASN A 25 9.186 -0.962 -9.863 1.00 0.00 O ATOM 341 CB ASN A 25 9.071 -3.953 -8.748 1.00 0.00 C ATOM 342 CG ASN A 25 9.640 -3.502 -7.399 1.00 0.00 C ATOM 343 OD1 ASN A 25 9.222 -3.975 -6.362 1.00 0.00 O ATOM 344 ND2 ASN A 25 10.585 -2.603 -7.369 1.00 0.00 N ATOM 0 H ASN A 25 8.555 -3.269 -11.274 1.00 0.00 H new ATOM 0 HA ASN A 25 7.100 -3.101 -8.655 1.00 0.00 H new ATOM 0 HB2 ASN A 25 8.630 -4.945 -8.653 1.00 0.00 H new ATOM 0 HB3 ASN A 25 9.872 -4.030 -9.483 1.00 0.00 H new ATOM 0 HD21 ASN A 25 10.971 -2.299 -6.475 1.00 0.00 H new ATOM 0 HD22 ASN A 25 10.938 -2.204 -8.239 1.00 0.00 H new ATOM 351 N SER A 26 8.175 -0.946 -7.908 1.00 0.00 N ATOM 352 CA SER A 26 8.612 0.445 -7.614 1.00 0.00 C ATOM 353 C SER A 26 8.729 0.608 -6.098 1.00 0.00 C ATOM 354 O SER A 26 7.824 0.259 -5.364 1.00 0.00 O ATOM 355 CB SER A 26 7.578 1.428 -8.175 1.00 0.00 C ATOM 356 OG SER A 26 6.568 1.667 -7.202 1.00 0.00 O ATOM 0 H SER A 26 7.610 -1.381 -7.178 1.00 0.00 H new ATOM 0 HA SER A 26 9.578 0.648 -8.077 1.00 0.00 H new ATOM 0 HB2 SER A 26 8.063 2.365 -8.448 1.00 0.00 H new ATOM 0 HB3 SER A 26 7.133 1.023 -9.084 1.00 0.00 H new ATOM 0 HG SER A 26 6.322 0.822 -6.771 1.00 0.00 H new ATOM 362 N ASN A 27 9.841 1.115 -5.625 1.00 0.00 N ATOM 363 CA ASN A 27 10.039 1.290 -4.150 1.00 0.00 C ATOM 364 C ASN A 27 10.236 -0.083 -3.497 1.00 0.00 C ATOM 365 O ASN A 27 11.052 -0.253 -2.614 1.00 0.00 O ATOM 366 CB ASN A 27 8.823 2.014 -3.534 1.00 0.00 C ATOM 367 CG ASN A 27 7.970 1.043 -2.702 1.00 0.00 C ATOM 368 OD1 ASN A 27 8.434 0.486 -1.726 1.00 0.00 O ATOM 369 ND2 ASN A 27 6.733 0.819 -3.048 1.00 0.00 N ATOM 0 H ASN A 27 10.627 1.418 -6.201 1.00 0.00 H new ATOM 0 HA ASN A 27 10.926 1.899 -3.972 1.00 0.00 H new ATOM 0 HB2 ASN A 27 9.165 2.836 -2.904 1.00 0.00 H new ATOM 0 HB3 ASN A 27 8.215 2.451 -4.326 1.00 0.00 H new ATOM 0 HD21 ASN A 27 6.158 0.178 -2.500 1.00 0.00 H new ATOM 0 HD22 ASN A 27 6.340 1.284 -3.866 1.00 0.00 H new ATOM 376 N GLY A 28 9.481 -1.053 -3.928 1.00 0.00 N ATOM 377 CA GLY A 28 9.589 -2.424 -3.351 1.00 0.00 C ATOM 378 C GLY A 28 8.265 -3.156 -3.574 1.00 0.00 C ATOM 379 O GLY A 28 8.196 -4.369 -3.524 1.00 0.00 O ATOM 0 H GLY A 28 8.784 -0.954 -4.666 1.00 0.00 H new ATOM 0 HA2 GLY A 28 10.406 -2.969 -3.823 1.00 0.00 H new ATOM 0 HA3 GLY A 28 9.816 -2.369 -2.286 1.00 0.00 H new ATOM 383 N GLU A 29 7.214 -2.419 -3.826 1.00 0.00 N ATOM 384 CA GLU A 29 5.882 -3.049 -4.063 1.00 0.00 C ATOM 385 C GLU A 29 5.765 -3.446 -5.537 1.00 0.00 C ATOM 386 O GLU A 29 6.631 -3.150 -6.337 1.00 0.00 O ATOM 387 CB GLU A 29 4.780 -2.041 -3.721 1.00 0.00 C ATOM 388 CG GLU A 29 4.273 -2.283 -2.297 1.00 0.00 C ATOM 389 CD GLU A 29 3.803 -0.956 -1.693 1.00 0.00 C ATOM 390 OE1 GLU A 29 4.631 -0.256 -1.131 1.00 0.00 O ATOM 391 OE2 GLU A 29 2.625 -0.660 -1.805 1.00 0.00 O ATOM 0 H GLU A 29 7.222 -1.400 -3.878 1.00 0.00 H new ATOM 0 HA GLU A 29 5.778 -3.935 -3.436 1.00 0.00 H new ATOM 0 HB2 GLU A 29 5.164 -1.025 -3.811 1.00 0.00 H new ATOM 0 HB3 GLU A 29 3.957 -2.135 -4.430 1.00 0.00 H new ATOM 0 HG2 GLU A 29 3.453 -3.001 -2.308 1.00 0.00 H new ATOM 0 HG3 GLU A 29 5.066 -2.714 -1.685 1.00 0.00 H new ATOM 398 N LEU A 30 4.698 -4.109 -5.899 1.00 0.00 N ATOM 399 CA LEU A 30 4.514 -4.527 -7.319 1.00 0.00 C ATOM 400 C LEU A 30 3.283 -3.827 -7.898 1.00 0.00 C ATOM 401 O LEU A 30 2.280 -3.663 -7.231 1.00 0.00 O ATOM 402 CB LEU A 30 4.304 -6.041 -7.379 1.00 0.00 C ATOM 403 CG LEU A 30 5.614 -6.743 -7.755 1.00 0.00 C ATOM 404 CD1 LEU A 30 6.744 -6.275 -6.831 1.00 0.00 C ATOM 405 CD2 LEU A 30 5.440 -8.258 -7.611 1.00 0.00 C ATOM 0 H LEU A 30 3.943 -4.380 -5.269 1.00 0.00 H new ATOM 0 HA LEU A 30 5.398 -4.255 -7.896 1.00 0.00 H new ATOM 0 HB2 LEU A 30 3.952 -6.405 -6.414 1.00 0.00 H new ATOM 0 HB3 LEU A 30 3.532 -6.280 -8.111 1.00 0.00 H new ATOM 0 HG LEU A 30 5.867 -6.496 -8.786 1.00 0.00 H new ATOM 0 HD11 LEU A 30 7.671 -6.779 -7.105 1.00 0.00 H new ATOM 0 HD12 LEU A 30 6.873 -5.197 -6.931 1.00 0.00 H new ATOM 0 HD13 LEU A 30 6.492 -6.515 -5.798 1.00 0.00 H new ATOM 0 HD21 LEU A 30 6.371 -8.758 -7.878 1.00 0.00 H new ATOM 0 HD22 LEU A 30 5.182 -8.498 -6.580 1.00 0.00 H new ATOM 0 HD23 LEU A 30 4.643 -8.597 -8.273 1.00 0.00 H new ATOM 417 N TYR A 31 3.353 -3.413 -9.134 1.00 0.00 N ATOM 418 CA TYR A 31 2.193 -2.720 -9.766 1.00 0.00 C ATOM 419 C TYR A 31 2.051 -3.184 -11.215 1.00 0.00 C ATOM 420 O TYR A 31 3.007 -3.581 -11.852 1.00 0.00 O ATOM 421 CB TYR A 31 2.415 -1.192 -9.780 1.00 0.00 C ATOM 422 CG TYR A 31 3.060 -0.699 -8.498 1.00 0.00 C ATOM 423 CD1 TYR A 31 4.357 -1.103 -8.154 1.00 0.00 C ATOM 424 CD2 TYR A 31 2.366 0.188 -7.666 1.00 0.00 C ATOM 425 CE1 TYR A 31 4.954 -0.624 -6.985 1.00 0.00 C ATOM 426 CE2 TYR A 31 2.964 0.666 -6.494 1.00 0.00 C ATOM 427 CZ TYR A 31 4.257 0.261 -6.154 1.00 0.00 C ATOM 428 OH TYR A 31 4.847 0.741 -5.004 1.00 0.00 O ATOM 0 H TYR A 31 4.168 -3.525 -9.737 1.00 0.00 H new ATOM 0 HA TYR A 31 1.299 -2.959 -9.190 1.00 0.00 H new ATOM 0 HB2 TYR A 31 3.045 -0.925 -10.629 1.00 0.00 H new ATOM 0 HB3 TYR A 31 1.459 -0.688 -9.922 1.00 0.00 H new ATOM 0 HD1 TYR A 31 4.896 -1.786 -8.794 1.00 0.00 H new ATOM 0 HD2 TYR A 31 1.367 0.504 -7.929 1.00 0.00 H new ATOM 0 HE1 TYR A 31 5.954 -0.937 -6.722 1.00 0.00 H new ATOM 0 HE2 TYR A 31 2.426 1.348 -5.853 1.00 0.00 H new ATOM 0 HH TYR A 31 4.226 1.344 -4.545 1.00 0.00 H new ATOM 438 N HIS A 32 0.863 -3.096 -11.745 1.00 0.00 N ATOM 439 CA HIS A 32 0.636 -3.483 -13.167 1.00 0.00 C ATOM 440 C HIS A 32 0.894 -2.254 -14.024 1.00 0.00 C ATOM 441 O HIS A 32 1.111 -1.170 -13.516 1.00 0.00 O ATOM 442 CB HIS A 32 -0.823 -3.892 -13.375 1.00 0.00 C ATOM 443 CG HIS A 32 -0.971 -5.379 -13.291 1.00 0.00 C ATOM 444 ND1 HIS A 32 -1.669 -5.974 -12.264 1.00 0.00 N ATOM 445 CD2 HIS A 32 -0.552 -6.398 -14.106 1.00 0.00 C ATOM 446 CE1 HIS A 32 -1.655 -7.301 -12.476 1.00 0.00 C ATOM 447 NE2 HIS A 32 -0.987 -7.615 -13.589 1.00 0.00 N ATOM 0 H HIS A 32 0.033 -2.770 -11.251 1.00 0.00 H new ATOM 0 HA HIS A 32 1.291 -4.313 -13.430 1.00 0.00 H new ATOM 0 HB2 HIS A 32 -1.451 -3.416 -12.622 1.00 0.00 H new ATOM 0 HB3 HIS A 32 -1.170 -3.541 -14.347 1.00 0.00 H new ATOM 0 HD2 HIS A 32 0.026 -6.276 -15.010 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -2.126 -8.024 -11.827 1.00 0.00 H new ATOM 0 HE2 HIS A 32 -0.830 -8.545 -13.976 1.00 0.00 H new ATOM 455 N GLU A 33 0.835 -2.395 -15.314 1.00 0.00 N ATOM 456 CA GLU A 33 1.040 -1.208 -16.180 1.00 0.00 C ATOM 457 C GLU A 33 -0.248 -0.379 -16.182 1.00 0.00 C ATOM 458 O GLU A 33 -0.452 0.474 -17.021 1.00 0.00 O ATOM 459 CB GLU A 33 1.394 -1.646 -17.606 1.00 0.00 C ATOM 460 CG GLU A 33 0.577 -2.886 -17.991 1.00 0.00 C ATOM 461 CD GLU A 33 0.579 -3.056 -19.513 1.00 0.00 C ATOM 462 OE1 GLU A 33 1.648 -2.998 -20.097 1.00 0.00 O ATOM 463 OE2 GLU A 33 -0.492 -3.246 -20.068 1.00 0.00 O ATOM 0 H GLU A 33 0.655 -3.272 -15.803 1.00 0.00 H new ATOM 0 HA GLU A 33 1.865 -0.608 -15.797 1.00 0.00 H new ATOM 0 HB2 GLU A 33 1.191 -0.835 -18.305 1.00 0.00 H new ATOM 0 HB3 GLU A 33 2.459 -1.867 -17.674 1.00 0.00 H new ATOM 0 HG2 GLU A 33 0.998 -3.772 -17.516 1.00 0.00 H new ATOM 0 HG3 GLU A 33 -0.446 -2.786 -17.628 1.00 0.00 H new ATOM 470 N GLN A 34 -1.116 -0.631 -15.232 1.00 0.00 N ATOM 471 CA GLN A 34 -2.394 0.131 -15.147 1.00 0.00 C ATOM 472 C GLN A 34 -3.044 -0.133 -13.788 1.00 0.00 C ATOM 473 O GLN A 34 -4.236 -0.347 -13.683 1.00 0.00 O ATOM 474 CB GLN A 34 -3.340 -0.300 -16.277 1.00 0.00 C ATOM 475 CG GLN A 34 -4.266 0.866 -16.647 1.00 0.00 C ATOM 476 CD GLN A 34 -5.724 0.404 -16.598 1.00 0.00 C ATOM 477 OE1 GLN A 34 -6.424 0.458 -17.590 1.00 0.00 O ATOM 478 NE2 GLN A 34 -6.217 -0.049 -15.479 1.00 0.00 N ATOM 0 H GLN A 34 -0.989 -1.338 -14.508 1.00 0.00 H new ATOM 0 HA GLN A 34 -2.191 1.197 -15.253 1.00 0.00 H new ATOM 0 HB2 GLN A 34 -2.764 -0.610 -17.149 1.00 0.00 H new ATOM 0 HB3 GLN A 34 -3.930 -1.160 -15.962 1.00 0.00 H new ATOM 0 HG2 GLN A 34 -4.114 1.696 -15.957 1.00 0.00 H new ATOM 0 HG3 GLN A 34 -4.024 1.232 -17.645 1.00 0.00 H new ATOM 0 HE21 GLN A 34 -5.631 -0.095 -14.645 1.00 0.00 H new ATOM 0 HE22 GLN A 34 -7.188 -0.357 -15.437 1.00 0.00 H new ATOM 487 N CYS A 35 -2.260 -0.103 -12.745 1.00 0.00 N ATOM 488 CA CYS A 35 -2.806 -0.333 -11.377 1.00 0.00 C ATOM 489 C CYS A 35 -2.298 0.774 -10.456 1.00 0.00 C ATOM 490 O CYS A 35 -2.787 0.951 -9.358 1.00 0.00 O ATOM 491 CB CYS A 35 -2.343 -1.694 -10.850 1.00 0.00 C ATOM 492 SG CYS A 35 -3.384 -3.010 -11.536 1.00 0.00 S ATOM 0 H CYS A 35 -1.256 0.073 -12.783 1.00 0.00 H new ATOM 0 HA CYS A 35 -3.895 -0.323 -11.409 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -1.301 -1.864 -11.122 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -2.394 -1.708 -9.761 1.00 0.00 H new ATOM 0 HG CYS A 35 -2.674 -4.088 -11.693 1.00 0.00 H new ATOM 497 N PHE A 36 -1.322 1.527 -10.904 1.00 0.00 N ATOM 498 CA PHE A 36 -0.780 2.640 -10.070 1.00 0.00 C ATOM 499 C PHE A 36 -1.945 3.525 -9.610 1.00 0.00 C ATOM 500 O PHE A 36 -2.434 4.340 -10.369 1.00 0.00 O ATOM 501 CB PHE A 36 0.175 3.484 -10.915 1.00 0.00 C ATOM 502 CG PHE A 36 1.517 2.807 -11.031 1.00 0.00 C ATOM 503 CD1 PHE A 36 1.651 1.638 -11.785 1.00 0.00 C ATOM 504 CD2 PHE A 36 2.629 3.360 -10.393 1.00 0.00 C ATOM 505 CE1 PHE A 36 2.900 1.020 -11.899 1.00 0.00 C ATOM 506 CE2 PHE A 36 3.879 2.742 -10.503 1.00 0.00 C ATOM 507 CZ PHE A 36 4.016 1.571 -11.257 1.00 0.00 C ATOM 0 H PHE A 36 -0.877 1.416 -11.815 1.00 0.00 H new ATOM 0 HA PHE A 36 -0.251 2.233 -9.208 1.00 0.00 H new ATOM 0 HB2 PHE A 36 -0.248 3.638 -11.908 1.00 0.00 H new ATOM 0 HB3 PHE A 36 0.296 4.469 -10.464 1.00 0.00 H new ATOM 0 HD1 PHE A 36 0.790 1.212 -12.279 1.00 0.00 H new ATOM 0 HD2 PHE A 36 2.524 4.266 -9.814 1.00 0.00 H new ATOM 0 HE1 PHE A 36 3.004 0.117 -12.483 1.00 0.00 H new ATOM 0 HE2 PHE A 36 4.738 3.168 -10.006 1.00 0.00 H new ATOM 0 HZ PHE A 36 4.981 1.093 -11.344 1.00 0.00 H new ATOM 517 N VAL A 37 -2.402 3.371 -8.388 1.00 0.00 N ATOM 518 CA VAL A 37 -3.549 4.211 -7.911 1.00 0.00 C ATOM 519 C VAL A 37 -3.093 5.193 -6.832 1.00 0.00 C ATOM 520 O VAL A 37 -2.027 5.071 -6.260 1.00 0.00 O ATOM 521 CB VAL A 37 -4.669 3.330 -7.329 1.00 0.00 C ATOM 522 CG1 VAL A 37 -5.633 2.912 -8.440 1.00 0.00 C ATOM 523 CG2 VAL A 37 -4.079 2.078 -6.686 1.00 0.00 C ATOM 0 H VAL A 37 -2.035 2.707 -7.706 1.00 0.00 H new ATOM 0 HA VAL A 37 -3.926 4.762 -8.772 1.00 0.00 H new ATOM 0 HB VAL A 37 -5.204 3.906 -6.574 1.00 0.00 H new ATOM 0 HG11 VAL A 37 -6.423 2.289 -8.021 1.00 0.00 H new ATOM 0 HG12 VAL A 37 -6.073 3.800 -8.893 1.00 0.00 H new ATOM 0 HG13 VAL A 37 -5.091 2.349 -9.199 1.00 0.00 H new ATOM 0 HG21 VAL A 37 -4.883 1.465 -6.279 1.00 0.00 H new ATOM 0 HG22 VAL A 37 -3.532 1.507 -7.436 1.00 0.00 H new ATOM 0 HG23 VAL A 37 -3.401 2.367 -5.883 1.00 0.00 H new ATOM 533 N CYS A 38 -3.920 6.163 -6.552 1.00 0.00 N ATOM 534 CA CYS A 38 -3.598 7.177 -5.507 1.00 0.00 C ATOM 535 C CYS A 38 -4.058 6.640 -4.150 1.00 0.00 C ATOM 536 O CYS A 38 -5.213 6.319 -3.961 1.00 0.00 O ATOM 537 CB CYS A 38 -4.344 8.476 -5.832 1.00 0.00 C ATOM 538 SG CYS A 38 -3.784 9.814 -4.748 1.00 0.00 S ATOM 0 H CYS A 38 -4.821 6.298 -7.011 1.00 0.00 H new ATOM 0 HA CYS A 38 -2.526 7.373 -5.479 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -4.175 8.749 -6.874 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -5.417 8.327 -5.711 1.00 0.00 H new ATOM 0 HG CYS A 38 -4.367 10.924 -5.092 1.00 0.00 H new ATOM 543 N ALA A 39 -3.160 6.524 -3.212 1.00 0.00 N ATOM 544 CA ALA A 39 -3.530 5.991 -1.864 1.00 0.00 C ATOM 545 C ALA A 39 -4.783 6.701 -1.320 1.00 0.00 C ATOM 546 O ALA A 39 -5.421 6.217 -0.406 1.00 0.00 O ATOM 547 CB ALA A 39 -2.362 6.208 -0.895 1.00 0.00 C ATOM 0 H ALA A 39 -2.178 6.777 -3.319 1.00 0.00 H new ATOM 0 HA ALA A 39 -3.747 4.927 -1.958 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -2.628 5.821 0.088 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -1.480 5.684 -1.265 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -2.146 7.274 -0.819 1.00 0.00 H new ATOM 553 N GLN A 40 -5.134 7.842 -1.863 1.00 0.00 N ATOM 554 CA GLN A 40 -6.339 8.574 -1.361 1.00 0.00 C ATOM 555 C GLN A 40 -7.472 8.508 -2.391 1.00 0.00 C ATOM 556 O GLN A 40 -8.450 7.814 -2.199 1.00 0.00 O ATOM 557 CB GLN A 40 -5.976 10.039 -1.101 1.00 0.00 C ATOM 558 CG GLN A 40 -4.486 10.155 -0.780 1.00 0.00 C ATOM 559 CD GLN A 40 -4.185 9.445 0.542 1.00 0.00 C ATOM 560 OE1 GLN A 40 -3.176 8.623 0.607 1.00 0.00 O flip ATOM 561 NE2 GLN A 40 -4.873 9.640 1.523 1.00 0.00 N flip ATOM 0 H GLN A 40 -4.639 8.297 -2.630 1.00 0.00 H new ATOM 0 HA GLN A 40 -6.674 8.105 -0.436 1.00 0.00 H new ATOM 0 HB2 GLN A 40 -6.217 10.643 -1.975 1.00 0.00 H new ATOM 0 HB3 GLN A 40 -6.567 10.428 -0.272 1.00 0.00 H new ATOM 0 HG2 GLN A 40 -3.896 9.714 -1.583 1.00 0.00 H new ATOM 0 HG3 GLN A 40 -4.199 11.205 -0.713 1.00 0.00 H new ATOM 0 HE21 GLN A 40 -5.663 10.283 1.472 1.00 0.00 H new ATOM 0 HE22 GLN A 40 -4.661 9.160 2.398 1.00 0.00 H new ATOM 570 N CYS A 41 -7.356 9.236 -3.474 1.00 0.00 N ATOM 571 CA CYS A 41 -8.440 9.223 -4.504 1.00 0.00 C ATOM 572 C CYS A 41 -8.475 7.864 -5.207 1.00 0.00 C ATOM 573 O CYS A 41 -9.381 7.573 -5.964 1.00 0.00 O ATOM 574 CB CYS A 41 -8.188 10.328 -5.535 1.00 0.00 C ATOM 575 SG CYS A 41 -6.880 9.814 -6.678 1.00 0.00 S ATOM 0 H CYS A 41 -6.560 9.837 -3.689 1.00 0.00 H new ATOM 0 HA CYS A 41 -9.398 9.398 -4.014 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -9.104 10.539 -6.087 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -7.901 11.250 -5.030 1.00 0.00 H new ATOM 0 HG CYS A 41 -6.019 10.778 -6.814 1.00 0.00 H new ATOM 580 N PHE A 42 -7.497 7.033 -4.958 1.00 0.00 N ATOM 581 CA PHE A 42 -7.464 5.683 -5.606 1.00 0.00 C ATOM 582 C PHE A 42 -7.505 5.835 -7.131 1.00 0.00 C ATOM 583 O PHE A 42 -7.900 4.930 -7.840 1.00 0.00 O ATOM 584 CB PHE A 42 -8.665 4.852 -5.138 1.00 0.00 C ATOM 585 CG PHE A 42 -8.740 4.868 -3.627 1.00 0.00 C ATOM 586 CD1 PHE A 42 -7.643 4.442 -2.865 1.00 0.00 C ATOM 587 CD2 PHE A 42 -9.906 5.305 -2.988 1.00 0.00 C ATOM 588 CE1 PHE A 42 -7.714 4.455 -1.467 1.00 0.00 C ATOM 589 CE2 PHE A 42 -9.976 5.318 -1.589 1.00 0.00 C ATOM 590 CZ PHE A 42 -8.880 4.893 -0.829 1.00 0.00 C ATOM 0 H PHE A 42 -6.716 7.229 -4.332 1.00 0.00 H new ATOM 0 HA PHE A 42 -6.543 5.175 -5.321 1.00 0.00 H new ATOM 0 HB2 PHE A 42 -9.585 5.255 -5.561 1.00 0.00 H new ATOM 0 HB3 PHE A 42 -8.571 3.827 -5.496 1.00 0.00 H new ATOM 0 HD1 PHE A 42 -6.743 4.104 -3.357 1.00 0.00 H new ATOM 0 HD2 PHE A 42 -10.752 5.632 -3.574 1.00 0.00 H new ATOM 0 HE1 PHE A 42 -6.869 4.127 -0.881 1.00 0.00 H new ATOM 0 HE2 PHE A 42 -10.876 5.656 -1.097 1.00 0.00 H new ATOM 0 HZ PHE A 42 -8.934 4.903 0.250 1.00 0.00 H new ATOM 600 N GLN A 43 -7.094 6.966 -7.636 1.00 0.00 N ATOM 601 CA GLN A 43 -7.100 7.175 -9.114 1.00 0.00 C ATOM 602 C GLN A 43 -5.988 6.330 -9.733 1.00 0.00 C ATOM 603 O GLN A 43 -4.819 6.575 -9.501 1.00 0.00 O ATOM 604 CB GLN A 43 -6.849 8.659 -9.421 1.00 0.00 C ATOM 605 CG GLN A 43 -6.542 8.852 -10.914 1.00 0.00 C ATOM 606 CD GLN A 43 -7.682 8.271 -11.754 1.00 0.00 C ATOM 607 OE1 GLN A 43 -8.782 8.786 -11.746 1.00 0.00 O ATOM 608 NE2 GLN A 43 -7.465 7.212 -12.484 1.00 0.00 N ATOM 0 H GLN A 43 -6.753 7.756 -7.089 1.00 0.00 H new ATOM 0 HA GLN A 43 -8.064 6.881 -9.529 1.00 0.00 H new ATOM 0 HB2 GLN A 43 -7.724 9.247 -9.144 1.00 0.00 H new ATOM 0 HB3 GLN A 43 -6.016 9.025 -8.821 1.00 0.00 H new ATOM 0 HG2 GLN A 43 -6.418 9.912 -11.136 1.00 0.00 H new ATOM 0 HG3 GLN A 43 -5.603 8.361 -11.169 1.00 0.00 H new ATOM 0 HE21 GLN A 43 -6.542 6.778 -12.492 1.00 0.00 H new ATOM 0 HE22 GLN A 43 -8.219 6.818 -13.047 1.00 0.00 H new ATOM 617 N GLN A 44 -6.336 5.337 -10.515 1.00 0.00 N ATOM 618 CA GLN A 44 -5.292 4.488 -11.142 1.00 0.00 C ATOM 619 C GLN A 44 -4.585 5.282 -12.233 1.00 0.00 C ATOM 620 O GLN A 44 -4.937 6.408 -12.521 1.00 0.00 O ATOM 621 CB GLN A 44 -5.923 3.235 -11.749 1.00 0.00 C ATOM 622 CG GLN A 44 -7.064 3.624 -12.698 1.00 0.00 C ATOM 623 CD GLN A 44 -6.707 3.208 -14.129 1.00 0.00 C ATOM 624 OE1 GLN A 44 -5.639 3.524 -14.619 1.00 0.00 O ATOM 625 NE2 GLN A 44 -7.559 2.508 -14.825 1.00 0.00 N ATOM 0 H GLN A 44 -7.297 5.083 -10.742 1.00 0.00 H new ATOM 0 HA GLN A 44 -4.573 4.187 -10.380 1.00 0.00 H new ATOM 0 HB2 GLN A 44 -5.168 2.665 -12.290 1.00 0.00 H new ATOM 0 HB3 GLN A 44 -6.303 2.590 -10.957 1.00 0.00 H new ATOM 0 HG2 GLN A 44 -7.990 3.139 -12.388 1.00 0.00 H new ATOM 0 HG3 GLN A 44 -7.237 4.699 -12.654 1.00 0.00 H new ATOM 0 HE21 GLN A 44 -8.455 2.242 -14.416 1.00 0.00 H new ATOM 0 HE22 GLN A 44 -7.330 2.226 -15.778 1.00 0.00 H new ATOM 634 N PHE A 45 -3.591 4.702 -12.835 1.00 0.00 N ATOM 635 CA PHE A 45 -2.845 5.415 -13.911 1.00 0.00 C ATOM 636 C PHE A 45 -2.039 4.384 -14.722 1.00 0.00 C ATOM 637 O PHE A 45 -1.249 3.647 -14.166 1.00 0.00 O ATOM 638 CB PHE A 45 -1.914 6.456 -13.257 1.00 0.00 C ATOM 639 CG PHE A 45 -2.185 7.859 -13.787 1.00 0.00 C ATOM 640 CD1 PHE A 45 -3.453 8.227 -14.275 1.00 0.00 C ATOM 641 CD2 PHE A 45 -1.148 8.799 -13.782 1.00 0.00 C ATOM 642 CE1 PHE A 45 -3.670 9.526 -14.751 1.00 0.00 C ATOM 643 CE2 PHE A 45 -1.368 10.095 -14.259 1.00 0.00 C ATOM 644 CZ PHE A 45 -2.628 10.459 -14.745 1.00 0.00 C ATOM 0 H PHE A 45 -3.258 3.760 -12.630 1.00 0.00 H new ATOM 0 HA PHE A 45 -3.528 5.930 -14.586 1.00 0.00 H new ATOM 0 HB2 PHE A 45 -2.053 6.441 -12.176 1.00 0.00 H new ATOM 0 HB3 PHE A 45 -0.875 6.188 -13.449 1.00 0.00 H new ATOM 0 HD1 PHE A 45 -4.258 7.508 -14.282 1.00 0.00 H new ATOM 0 HD2 PHE A 45 -0.173 8.522 -13.408 1.00 0.00 H new ATOM 0 HE1 PHE A 45 -4.644 9.808 -15.123 1.00 0.00 H new ATOM 0 HE2 PHE A 45 -0.564 10.816 -14.252 1.00 0.00 H new ATOM 0 HZ PHE A 45 -2.796 11.460 -15.115 1.00 0.00 H new ATOM 654 N PRO A 46 -2.290 4.347 -16.017 1.00 0.00 N ATOM 655 CA PRO A 46 -1.624 3.392 -16.931 1.00 0.00 C ATOM 656 C PRO A 46 -0.101 3.557 -16.897 1.00 0.00 C ATOM 657 O PRO A 46 0.442 4.471 -17.487 1.00 0.00 O ATOM 658 CB PRO A 46 -2.175 3.727 -18.323 1.00 0.00 C ATOM 659 CG PRO A 46 -3.183 4.893 -18.166 1.00 0.00 C ATOM 660 CD PRO A 46 -3.251 5.255 -16.674 1.00 0.00 C ATOM 0 HA PRO A 46 -1.821 2.358 -16.646 1.00 0.00 H new ATOM 0 HB2 PRO A 46 -1.366 4.010 -18.996 1.00 0.00 H new ATOM 0 HB3 PRO A 46 -2.663 2.856 -18.760 1.00 0.00 H new ATOM 0 HG2 PRO A 46 -2.866 5.754 -18.754 1.00 0.00 H new ATOM 0 HG3 PRO A 46 -4.167 4.600 -18.534 1.00 0.00 H new ATOM 0 HD2 PRO A 46 -2.984 6.299 -16.508 1.00 0.00 H new ATOM 0 HD3 PRO A 46 -4.258 5.117 -16.280 1.00 0.00 H new ATOM 668 N GLU A 47 0.580 2.658 -16.217 1.00 0.00 N ATOM 669 CA GLU A 47 2.079 2.710 -16.126 1.00 0.00 C ATOM 670 C GLU A 47 2.567 4.158 -16.195 1.00 0.00 C ATOM 671 O GLU A 47 3.517 4.475 -16.885 1.00 0.00 O ATOM 672 CB GLU A 47 2.696 1.896 -17.274 1.00 0.00 C ATOM 673 CG GLU A 47 2.050 2.288 -18.608 1.00 0.00 C ATOM 674 CD GLU A 47 2.787 1.595 -19.756 1.00 0.00 C ATOM 675 OE1 GLU A 47 2.461 0.455 -20.042 1.00 0.00 O ATOM 676 OE2 GLU A 47 3.667 2.217 -20.330 1.00 0.00 O ATOM 0 H GLU A 47 0.153 1.880 -15.714 1.00 0.00 H new ATOM 0 HA GLU A 47 2.389 2.282 -15.172 1.00 0.00 H new ATOM 0 HB2 GLU A 47 3.771 2.071 -17.317 1.00 0.00 H new ATOM 0 HB3 GLU A 47 2.554 0.831 -17.092 1.00 0.00 H new ATOM 0 HG2 GLU A 47 0.998 2.003 -18.612 1.00 0.00 H new ATOM 0 HG3 GLU A 47 2.087 3.370 -18.738 1.00 0.00 H new ATOM 683 N GLY A 48 1.916 5.041 -15.489 1.00 0.00 N ATOM 684 CA GLY A 48 2.329 6.470 -15.516 1.00 0.00 C ATOM 685 C GLY A 48 3.458 6.702 -14.515 1.00 0.00 C ATOM 686 O GLY A 48 4.094 7.738 -14.527 1.00 0.00 O ATOM 0 H GLY A 48 1.114 4.833 -14.894 1.00 0.00 H new ATOM 0 HA2 GLY A 48 2.658 6.744 -16.518 1.00 0.00 H new ATOM 0 HA3 GLY A 48 1.479 7.108 -15.274 1.00 0.00 H new ATOM 690 N LEU A 49 3.706 5.753 -13.642 1.00 0.00 N ATOM 691 CA LEU A 49 4.787 5.929 -12.627 1.00 0.00 C ATOM 692 C LEU A 49 4.649 7.326 -12.023 1.00 0.00 C ATOM 693 O LEU A 49 5.439 8.215 -12.284 1.00 0.00 O ATOM 694 CB LEU A 49 6.160 5.773 -13.299 1.00 0.00 C ATOM 695 CG LEU A 49 7.200 5.332 -12.259 1.00 0.00 C ATOM 696 CD1 LEU A 49 8.291 4.505 -12.944 1.00 0.00 C ATOM 697 CD2 LEU A 49 7.832 6.566 -11.606 1.00 0.00 C ATOM 0 H LEU A 49 3.205 4.866 -13.591 1.00 0.00 H new ATOM 0 HA LEU A 49 4.701 5.175 -11.844 1.00 0.00 H new ATOM 0 HB2 LEU A 49 6.101 5.038 -14.102 1.00 0.00 H new ATOM 0 HB3 LEU A 49 6.463 6.717 -13.752 1.00 0.00 H new ATOM 0 HG LEU A 49 6.710 4.728 -11.495 1.00 0.00 H new ATOM 0 HD11 LEU A 49 9.029 4.193 -12.205 1.00 0.00 H new ATOM 0 HD12 LEU A 49 7.844 3.624 -13.406 1.00 0.00 H new ATOM 0 HD13 LEU A 49 8.778 5.108 -13.710 1.00 0.00 H new ATOM 0 HD21 LEU A 49 8.570 6.250 -10.868 1.00 0.00 H new ATOM 0 HD22 LEU A 49 8.319 7.172 -12.370 1.00 0.00 H new ATOM 0 HD23 LEU A 49 7.057 7.155 -11.115 1.00 0.00 H new ATOM 709 N PHE A 50 3.630 7.532 -11.238 1.00 0.00 N ATOM 710 CA PHE A 50 3.410 8.870 -10.639 1.00 0.00 C ATOM 711 C PHE A 50 4.294 9.034 -9.403 1.00 0.00 C ATOM 712 O PHE A 50 5.495 8.857 -9.468 1.00 0.00 O ATOM 713 CB PHE A 50 1.925 9.030 -10.279 1.00 0.00 C ATOM 714 CG PHE A 50 1.378 7.807 -9.546 1.00 0.00 C ATOM 715 CD1 PHE A 50 2.198 7.014 -8.724 1.00 0.00 C ATOM 716 CD2 PHE A 50 0.018 7.489 -9.672 1.00 0.00 C ATOM 717 CE1 PHE A 50 1.655 5.919 -8.040 1.00 0.00 C ATOM 718 CE2 PHE A 50 -0.517 6.392 -8.989 1.00 0.00 C ATOM 719 CZ PHE A 50 0.301 5.610 -8.172 1.00 0.00 C ATOM 0 H PHE A 50 2.938 6.826 -10.986 1.00 0.00 H new ATOM 0 HA PHE A 50 3.679 9.646 -11.356 1.00 0.00 H new ATOM 0 HB2 PHE A 50 1.797 9.914 -9.654 1.00 0.00 H new ATOM 0 HB3 PHE A 50 1.347 9.196 -11.188 1.00 0.00 H new ATOM 0 HD1 PHE A 50 3.247 7.249 -8.620 1.00 0.00 H new ATOM 0 HD2 PHE A 50 -0.619 8.094 -10.300 1.00 0.00 H new ATOM 0 HE1 PHE A 50 2.287 5.312 -7.408 1.00 0.00 H new ATOM 0 HE2 PHE A 50 -1.564 6.150 -9.094 1.00 0.00 H new ATOM 0 HZ PHE A 50 -0.114 4.766 -7.642 1.00 0.00 H new ATOM 729 N TYR A 51 3.719 9.368 -8.280 1.00 0.00 N ATOM 730 CA TYR A 51 4.541 9.535 -7.058 1.00 0.00 C ATOM 731 C TYR A 51 4.391 8.300 -6.167 1.00 0.00 C ATOM 732 O TYR A 51 3.992 8.382 -5.020 1.00 0.00 O ATOM 733 CB TYR A 51 4.100 10.798 -6.313 1.00 0.00 C ATOM 734 CG TYR A 51 5.058 11.917 -6.642 1.00 0.00 C ATOM 735 CD1 TYR A 51 6.282 12.002 -5.969 1.00 0.00 C ATOM 736 CD2 TYR A 51 4.728 12.861 -7.624 1.00 0.00 C ATOM 737 CE1 TYR A 51 7.177 13.030 -6.275 1.00 0.00 C ATOM 738 CE2 TYR A 51 5.626 13.892 -7.928 1.00 0.00 C ATOM 739 CZ TYR A 51 6.851 13.977 -7.253 1.00 0.00 C ATOM 740 OH TYR A 51 7.735 14.993 -7.553 1.00 0.00 O ATOM 0 H TYR A 51 2.719 9.531 -8.160 1.00 0.00 H new ATOM 0 HA TYR A 51 5.591 9.641 -7.331 1.00 0.00 H new ATOM 0 HB2 TYR A 51 3.086 11.072 -6.603 1.00 0.00 H new ATOM 0 HB3 TYR A 51 4.086 10.617 -5.238 1.00 0.00 H new ATOM 0 HD1 TYR A 51 6.535 11.273 -5.213 1.00 0.00 H new ATOM 0 HD2 TYR A 51 3.784 12.794 -8.145 1.00 0.00 H new ATOM 0 HE1 TYR A 51 8.122 13.094 -5.756 1.00 0.00 H new ATOM 0 HE2 TYR A 51 5.374 14.622 -8.683 1.00 0.00 H new ATOM 0 HH TYR A 51 7.354 15.562 -8.254 1.00 0.00 H new ATOM 750 N GLU A 52 4.727 7.153 -6.693 1.00 0.00 N ATOM 751 CA GLU A 52 4.632 5.900 -5.894 1.00 0.00 C ATOM 752 C GLU A 52 5.749 5.908 -4.844 1.00 0.00 C ATOM 753 O GLU A 52 6.847 6.365 -5.106 1.00 0.00 O ATOM 754 CB GLU A 52 4.776 4.682 -6.827 1.00 0.00 C ATOM 755 CG GLU A 52 6.176 4.651 -7.459 1.00 0.00 C ATOM 756 CD GLU A 52 6.313 5.785 -8.479 1.00 0.00 C ATOM 757 OE1 GLU A 52 5.539 5.804 -9.423 1.00 0.00 O ATOM 758 OE2 GLU A 52 7.185 6.619 -8.296 1.00 0.00 O ATOM 0 H GLU A 52 5.065 7.031 -7.648 1.00 0.00 H new ATOM 0 HA GLU A 52 3.665 5.839 -5.395 1.00 0.00 H new ATOM 0 HB2 GLU A 52 4.604 3.764 -6.265 1.00 0.00 H new ATOM 0 HB3 GLU A 52 4.018 4.724 -7.609 1.00 0.00 H new ATOM 0 HG2 GLU A 52 6.936 4.753 -6.685 1.00 0.00 H new ATOM 0 HG3 GLU A 52 6.344 3.690 -7.946 1.00 0.00 H new ATOM 765 N PHE A 53 5.481 5.434 -3.655 1.00 0.00 N ATOM 766 CA PHE A 53 6.538 5.444 -2.597 1.00 0.00 C ATOM 767 C PHE A 53 6.461 4.169 -1.751 1.00 0.00 C ATOM 768 O PHE A 53 5.651 3.294 -1.992 1.00 0.00 O ATOM 769 CB PHE A 53 6.341 6.674 -1.700 1.00 0.00 C ATOM 770 CG PHE A 53 7.619 7.483 -1.655 1.00 0.00 C ATOM 771 CD1 PHE A 53 7.869 8.460 -2.630 1.00 0.00 C ATOM 772 CD2 PHE A 53 8.552 7.256 -0.637 1.00 0.00 C ATOM 773 CE1 PHE A 53 9.053 9.206 -2.583 1.00 0.00 C ATOM 774 CE2 PHE A 53 9.736 8.002 -0.593 1.00 0.00 C ATOM 775 CZ PHE A 53 9.986 8.976 -1.566 1.00 0.00 C ATOM 0 H PHE A 53 4.583 5.043 -3.371 1.00 0.00 H new ATOM 0 HA PHE A 53 7.518 5.486 -3.072 1.00 0.00 H new ATOM 0 HB2 PHE A 53 5.524 7.287 -2.081 1.00 0.00 H new ATOM 0 HB3 PHE A 53 6.062 6.361 -0.694 1.00 0.00 H new ATOM 0 HD1 PHE A 53 7.149 8.637 -3.416 1.00 0.00 H new ATOM 0 HD2 PHE A 53 8.359 6.505 0.115 1.00 0.00 H new ATOM 0 HE1 PHE A 53 9.246 9.959 -3.332 1.00 0.00 H new ATOM 0 HE2 PHE A 53 10.456 7.826 0.192 1.00 0.00 H new ATOM 0 HZ PHE A 53 10.900 9.551 -1.532 1.00 0.00 H new ATOM 785 N GLU A 54 7.313 4.061 -0.763 1.00 0.00 N ATOM 786 CA GLU A 54 7.323 2.850 0.109 1.00 0.00 C ATOM 787 C GLU A 54 6.059 2.811 0.967 1.00 0.00 C ATOM 788 O GLU A 54 5.846 3.657 1.816 1.00 0.00 O ATOM 789 CB GLU A 54 8.557 2.887 1.017 1.00 0.00 C ATOM 790 CG GLU A 54 9.831 2.878 0.163 1.00 0.00 C ATOM 791 CD GLU A 54 10.180 4.308 -0.262 1.00 0.00 C ATOM 792 OE1 GLU A 54 10.652 5.056 0.578 1.00 0.00 O ATOM 793 OE2 GLU A 54 9.970 4.630 -1.419 1.00 0.00 O ATOM 0 H GLU A 54 8.008 4.768 -0.522 1.00 0.00 H new ATOM 0 HA GLU A 54 7.354 1.959 -0.518 1.00 0.00 H new ATOM 0 HB2 GLU A 54 8.533 3.780 1.642 1.00 0.00 H new ATOM 0 HB3 GLU A 54 8.552 2.028 1.688 1.00 0.00 H new ATOM 0 HG2 GLU A 54 10.656 2.445 0.729 1.00 0.00 H new ATOM 0 HG3 GLU A 54 9.685 2.252 -0.718 1.00 0.00 H new ATOM 800 N GLY A 55 5.223 1.830 0.754 1.00 0.00 N ATOM 801 CA GLY A 55 3.971 1.717 1.556 1.00 0.00 C ATOM 802 C GLY A 55 3.013 2.853 1.194 1.00 0.00 C ATOM 803 O GLY A 55 1.917 2.936 1.715 1.00 0.00 O ATOM 0 H GLY A 55 5.355 1.099 0.055 1.00 0.00 H new ATOM 0 HA2 GLY A 55 3.495 0.755 1.368 1.00 0.00 H new ATOM 0 HA3 GLY A 55 4.206 1.754 2.620 1.00 0.00 H new ATOM 807 N ARG A 56 3.415 3.730 0.310 1.00 0.00 N ATOM 808 CA ARG A 56 2.525 4.862 -0.081 1.00 0.00 C ATOM 809 C ARG A 56 2.407 4.920 -1.604 1.00 0.00 C ATOM 810 O ARG A 56 3.063 4.189 -2.320 1.00 0.00 O ATOM 811 CB ARG A 56 3.106 6.183 0.435 1.00 0.00 C ATOM 812 CG ARG A 56 3.385 6.080 1.940 1.00 0.00 C ATOM 813 CD ARG A 56 2.727 7.253 2.670 1.00 0.00 C ATOM 814 NE ARG A 56 1.263 6.995 2.802 1.00 0.00 N ATOM 815 CZ ARG A 56 0.539 7.704 3.627 1.00 0.00 C ATOM 816 NH1 ARG A 56 1.089 8.649 4.339 1.00 0.00 N ATOM 817 NH2 ARG A 56 -0.738 7.466 3.738 1.00 0.00 N ATOM 0 H ARG A 56 4.321 3.710 -0.157 1.00 0.00 H new ATOM 0 HA ARG A 56 1.538 4.707 0.356 1.00 0.00 H new ATOM 0 HB2 ARG A 56 4.027 6.418 -0.099 1.00 0.00 H new ATOM 0 HB3 ARG A 56 2.408 6.997 0.241 1.00 0.00 H new ATOM 0 HG2 ARG A 56 3.000 5.137 2.327 1.00 0.00 H new ATOM 0 HG3 ARG A 56 4.460 6.084 2.121 1.00 0.00 H new ATOM 0 HD2 ARG A 56 3.175 7.380 3.655 1.00 0.00 H new ATOM 0 HD3 ARG A 56 2.896 8.179 2.121 1.00 0.00 H new ATOM 0 HE ARG A 56 0.825 6.261 2.245 1.00 0.00 H new ATOM 0 HH11 ARG A 56 2.088 8.837 4.253 1.00 0.00 H new ATOM 0 HH12 ARG A 56 0.520 9.200 4.982 1.00 0.00 H new ATOM 0 HH21 ARG A 56 -1.169 6.728 3.182 1.00 0.00 H new ATOM 0 HH22 ARG A 56 -1.306 8.018 4.381 1.00 0.00 H new ATOM 831 N LYS A 57 1.565 5.786 -2.101 1.00 0.00 N ATOM 832 CA LYS A 57 1.382 5.905 -3.576 1.00 0.00 C ATOM 833 C LYS A 57 0.512 7.124 -3.869 1.00 0.00 C ATOM 834 O LYS A 57 -0.522 7.318 -3.257 1.00 0.00 O ATOM 835 CB LYS A 57 0.688 4.648 -4.107 1.00 0.00 C ATOM 836 CG LYS A 57 -0.512 4.315 -3.214 1.00 0.00 C ATOM 837 CD LYS A 57 -0.865 2.836 -3.353 1.00 0.00 C ATOM 838 CE LYS A 57 -1.975 2.669 -4.390 1.00 0.00 C ATOM 839 NZ LYS A 57 -2.949 1.647 -3.913 1.00 0.00 N ATOM 0 H LYS A 57 0.992 6.420 -1.544 1.00 0.00 H new ATOM 0 HA LYS A 57 2.352 6.015 -4.061 1.00 0.00 H new ATOM 0 HB2 LYS A 57 0.358 4.807 -5.134 1.00 0.00 H new ATOM 0 HB3 LYS A 57 1.387 3.812 -4.123 1.00 0.00 H new ATOM 0 HG2 LYS A 57 -0.279 4.547 -2.175 1.00 0.00 H new ATOM 0 HG3 LYS A 57 -1.367 4.930 -3.494 1.00 0.00 H new ATOM 0 HD2 LYS A 57 0.016 2.268 -3.654 1.00 0.00 H new ATOM 0 HD3 LYS A 57 -1.189 2.437 -2.392 1.00 0.00 H new ATOM 0 HE2 LYS A 57 -2.481 3.621 -4.554 1.00 0.00 H new ATOM 0 HE3 LYS A 57 -1.551 2.364 -5.347 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 -3.079 0.922 -4.647 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 -2.587 1.201 -3.046 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 -3.861 2.104 -3.713 1.00 0.00 H new ATOM 853 N TYR A 58 0.920 7.955 -4.788 1.00 0.00 N ATOM 854 CA TYR A 58 0.112 9.167 -5.102 1.00 0.00 C ATOM 855 C TYR A 58 0.208 9.501 -6.584 1.00 0.00 C ATOM 856 O TYR A 58 1.277 9.504 -7.161 1.00 0.00 O ATOM 857 CB TYR A 58 0.656 10.354 -4.307 1.00 0.00 C ATOM 858 CG TYR A 58 0.525 10.087 -2.829 1.00 0.00 C ATOM 859 CD1 TYR A 58 -0.718 10.213 -2.196 1.00 0.00 C ATOM 860 CD2 TYR A 58 1.654 9.721 -2.089 1.00 0.00 C ATOM 861 CE1 TYR A 58 -0.827 9.973 -0.822 1.00 0.00 C ATOM 862 CE2 TYR A 58 1.545 9.483 -0.716 1.00 0.00 C ATOM 863 CZ TYR A 58 0.304 9.609 -0.082 1.00 0.00 C ATOM 864 OH TYR A 58 0.195 9.375 1.273 1.00 0.00 O ATOM 0 H TYR A 58 1.775 7.848 -5.334 1.00 0.00 H new ATOM 0 HA TYR A 58 -0.927 8.970 -4.839 1.00 0.00 H new ATOM 0 HB2 TYR A 58 1.702 10.525 -4.563 1.00 0.00 H new ATOM 0 HB3 TYR A 58 0.111 11.260 -4.571 1.00 0.00 H new ATOM 0 HD1 TYR A 58 -1.590 10.495 -2.767 1.00 0.00 H new ATOM 0 HD2 TYR A 58 2.611 9.622 -2.579 1.00 0.00 H new ATOM 0 HE1 TYR A 58 -1.785 10.069 -0.332 1.00 0.00 H new ATOM 0 HE2 TYR A 58 2.418 9.202 -0.145 1.00 0.00 H new ATOM 0 HH TYR A 58 -0.558 8.770 1.441 1.00 0.00 H new ATOM 874 N CYS A 59 -0.898 9.822 -7.194 1.00 0.00 N ATOM 875 CA CYS A 59 -0.868 10.200 -8.629 1.00 0.00 C ATOM 876 C CYS A 59 -0.601 11.699 -8.711 1.00 0.00 C ATOM 877 O CYS A 59 -0.603 12.387 -7.707 1.00 0.00 O ATOM 878 CB CYS A 59 -2.208 9.855 -9.292 1.00 0.00 C ATOM 879 SG CYS A 59 -3.562 10.620 -8.364 1.00 0.00 S ATOM 0 H CYS A 59 -1.820 9.838 -6.759 1.00 0.00 H new ATOM 0 HA CYS A 59 -0.085 9.651 -9.153 1.00 0.00 H new ATOM 0 HB2 CYS A 59 -2.216 10.208 -10.323 1.00 0.00 H new ATOM 0 HB3 CYS A 59 -2.341 8.774 -9.324 1.00 0.00 H new ATOM 0 HG CYS A 59 -4.543 10.893 -9.173 1.00 0.00 H new ATOM 884 N GLU A 60 -0.357 12.214 -9.885 1.00 0.00 N ATOM 885 CA GLU A 60 -0.078 13.672 -10.008 1.00 0.00 C ATOM 886 C GLU A 60 -1.175 14.464 -9.287 1.00 0.00 C ATOM 887 O GLU A 60 -0.989 15.606 -8.924 1.00 0.00 O ATOM 888 CB GLU A 60 -0.046 14.066 -11.491 1.00 0.00 C ATOM 889 CG GLU A 60 0.344 15.544 -11.632 1.00 0.00 C ATOM 890 CD GLU A 60 1.653 15.812 -10.880 1.00 0.00 C ATOM 891 OE1 GLU A 60 2.684 15.351 -11.342 1.00 0.00 O ATOM 892 OE2 GLU A 60 1.602 16.472 -9.855 1.00 0.00 O ATOM 0 H GLU A 60 -0.339 11.691 -10.760 1.00 0.00 H new ATOM 0 HA GLU A 60 0.888 13.897 -9.555 1.00 0.00 H new ATOM 0 HB2 GLU A 60 0.668 13.440 -12.027 1.00 0.00 H new ATOM 0 HB3 GLU A 60 -1.023 13.894 -11.943 1.00 0.00 H new ATOM 0 HG2 GLU A 60 0.461 15.800 -12.685 1.00 0.00 H new ATOM 0 HG3 GLU A 60 -0.449 16.178 -11.236 1.00 0.00 H new ATOM 899 N HIS A 61 -2.316 13.860 -9.069 1.00 0.00 N ATOM 900 CA HIS A 61 -3.421 14.579 -8.369 1.00 0.00 C ATOM 901 C HIS A 61 -3.024 14.867 -6.915 1.00 0.00 C ATOM 902 O HIS A 61 -2.833 16.001 -6.530 1.00 0.00 O ATOM 903 CB HIS A 61 -4.700 13.719 -8.404 1.00 0.00 C ATOM 904 CG HIS A 61 -5.431 13.824 -7.088 1.00 0.00 C ATOM 905 ND1 HIS A 61 -5.541 12.756 -6.202 1.00 0.00 N ATOM 906 CD2 HIS A 61 -6.073 14.877 -6.483 1.00 0.00 C ATOM 907 CE1 HIS A 61 -6.220 13.194 -5.127 1.00 0.00 C ATOM 908 NE2 HIS A 61 -6.569 14.477 -5.247 1.00 0.00 N ATOM 0 H HIS A 61 -2.529 12.902 -9.345 1.00 0.00 H new ATOM 0 HA HIS A 61 -3.609 15.526 -8.876 1.00 0.00 H new ATOM 0 HB2 HIS A 61 -5.348 14.049 -9.216 1.00 0.00 H new ATOM 0 HB3 HIS A 61 -4.443 12.679 -8.604 1.00 0.00 H new ATOM 0 HD2 HIS A 61 -6.177 15.866 -6.904 1.00 0.00 H new ATOM 0 HE1 HIS A 61 -6.455 12.581 -4.269 1.00 0.00 H new ATOM 0 HE2 HIS A 61 -7.088 15.043 -4.576 1.00 0.00 H new ATOM 916 N ASP A 62 -2.921 13.849 -6.105 1.00 0.00 N ATOM 917 CA ASP A 62 -2.561 14.066 -4.674 1.00 0.00 C ATOM 918 C ASP A 62 -1.286 14.900 -4.575 1.00 0.00 C ATOM 919 O ASP A 62 -1.184 15.796 -3.759 1.00 0.00 O ATOM 920 CB ASP A 62 -2.336 12.716 -3.996 1.00 0.00 C ATOM 921 CG ASP A 62 -3.219 12.616 -2.751 1.00 0.00 C ATOM 922 OD1 ASP A 62 -4.394 12.329 -2.904 1.00 0.00 O ATOM 923 OD2 ASP A 62 -2.704 12.830 -1.666 1.00 0.00 O ATOM 0 H ASP A 62 -3.071 12.876 -6.372 1.00 0.00 H new ATOM 0 HA ASP A 62 -3.375 14.596 -4.179 1.00 0.00 H new ATOM 0 HB2 ASP A 62 -2.571 11.907 -4.687 1.00 0.00 H new ATOM 0 HB3 ASP A 62 -1.287 12.606 -3.721 1.00 0.00 H new ATOM 928 N PHE A 63 -0.310 14.606 -5.387 1.00 0.00 N ATOM 929 CA PHE A 63 0.962 15.372 -5.320 1.00 0.00 C ATOM 930 C PHE A 63 0.758 16.812 -5.804 1.00 0.00 C ATOM 931 O PHE A 63 1.354 17.730 -5.270 1.00 0.00 O ATOM 932 CB PHE A 63 2.028 14.674 -6.167 1.00 0.00 C ATOM 933 CG PHE A 63 3.304 14.579 -5.362 1.00 0.00 C ATOM 934 CD1 PHE A 63 3.459 13.558 -4.417 1.00 0.00 C ATOM 935 CD2 PHE A 63 4.326 15.519 -5.551 1.00 0.00 C ATOM 936 CE1 PHE A 63 4.635 13.474 -3.663 1.00 0.00 C ATOM 937 CE2 PHE A 63 5.501 15.435 -4.796 1.00 0.00 C ATOM 938 CZ PHE A 63 5.656 14.413 -3.852 1.00 0.00 C ATOM 0 H PHE A 63 -0.339 13.870 -6.092 1.00 0.00 H new ATOM 0 HA PHE A 63 1.294 15.408 -4.282 1.00 0.00 H new ATOM 0 HB2 PHE A 63 1.689 13.679 -6.456 1.00 0.00 H new ATOM 0 HB3 PHE A 63 2.203 15.231 -7.088 1.00 0.00 H new ATOM 0 HD1 PHE A 63 2.671 12.835 -4.270 1.00 0.00 H new ATOM 0 HD2 PHE A 63 4.207 16.308 -6.279 1.00 0.00 H new ATOM 0 HE1 PHE A 63 4.755 12.685 -2.935 1.00 0.00 H new ATOM 0 HE2 PHE A 63 6.289 16.159 -4.942 1.00 0.00 H new ATOM 0 HZ PHE A 63 6.563 14.349 -3.270 1.00 0.00 H new ATOM 948 N GLN A 64 -0.077 17.043 -6.793 1.00 0.00 N ATOM 949 CA GLN A 64 -0.276 18.452 -7.250 1.00 0.00 C ATOM 950 C GLN A 64 -1.091 19.201 -6.196 1.00 0.00 C ATOM 951 O GLN A 64 -1.069 20.415 -6.125 1.00 0.00 O ATOM 952 CB GLN A 64 -0.989 18.493 -8.610 1.00 0.00 C ATOM 953 CG GLN A 64 -2.492 18.235 -8.444 1.00 0.00 C ATOM 954 CD GLN A 64 -3.275 19.500 -8.803 1.00 0.00 C ATOM 955 OE1 GLN A 64 -3.417 20.440 -7.908 1.00 0.00 O flip ATOM 956 NE2 GLN A 64 -3.762 19.635 -9.906 1.00 0.00 N flip ATOM 0 H GLN A 64 -0.616 16.334 -7.291 1.00 0.00 H new ATOM 0 HA GLN A 64 0.695 18.931 -7.374 1.00 0.00 H new ATOM 0 HB2 GLN A 64 -0.832 19.464 -9.079 1.00 0.00 H new ATOM 0 HB3 GLN A 64 -0.558 17.744 -9.275 1.00 0.00 H new ATOM 0 HG2 GLN A 64 -2.802 17.410 -9.085 1.00 0.00 H new ATOM 0 HG3 GLN A 64 -2.709 17.940 -7.417 1.00 0.00 H new ATOM 0 HE21 GLN A 64 -3.651 18.901 -10.606 1.00 0.00 H new ATOM 0 HE22 GLN A 64 -4.282 20.482 -10.134 1.00 0.00 H new ATOM 965 N MET A 65 -1.786 18.478 -5.357 1.00 0.00 N ATOM 966 CA MET A 65 -2.578 19.132 -4.282 1.00 0.00 C ATOM 967 C MET A 65 -1.588 19.697 -3.270 1.00 0.00 C ATOM 968 O MET A 65 -1.761 20.779 -2.744 1.00 0.00 O ATOM 969 CB MET A 65 -3.489 18.104 -3.602 1.00 0.00 C ATOM 970 CG MET A 65 -4.650 17.748 -4.536 1.00 0.00 C ATOM 971 SD MET A 65 -5.999 18.931 -4.299 1.00 0.00 S ATOM 972 CE MET A 65 -7.214 18.109 -5.359 1.00 0.00 C ATOM 0 H MET A 65 -1.837 17.459 -5.373 1.00 0.00 H new ATOM 0 HA MET A 65 -3.206 19.923 -4.693 1.00 0.00 H new ATOM 0 HB2 MET A 65 -2.921 17.208 -3.354 1.00 0.00 H new ATOM 0 HB3 MET A 65 -3.873 18.507 -2.665 1.00 0.00 H new ATOM 0 HG2 MET A 65 -4.315 17.765 -5.573 1.00 0.00 H new ATOM 0 HG3 MET A 65 -4.999 16.736 -4.330 1.00 0.00 H new ATOM 0 HE1 MET A 65 -8.103 18.733 -5.445 1.00 0.00 H new ATOM 0 HE2 MET A 65 -6.785 17.950 -6.348 1.00 0.00 H new ATOM 0 HE3 MET A 65 -7.486 17.148 -4.923 1.00 0.00 H new ATOM 982 N LEU A 66 -0.525 18.972 -3.025 1.00 0.00 N ATOM 983 CA LEU A 66 0.517 19.462 -2.080 1.00 0.00 C ATOM 984 C LEU A 66 1.295 20.564 -2.793 1.00 0.00 C ATOM 985 O LEU A 66 1.933 21.397 -2.180 1.00 0.00 O ATOM 986 CB LEU A 66 1.484 18.323 -1.723 1.00 0.00 C ATOM 987 CG LEU A 66 0.726 16.997 -1.629 1.00 0.00 C ATOM 988 CD1 LEU A 66 1.687 15.890 -1.187 1.00 0.00 C ATOM 989 CD2 LEU A 66 -0.416 17.118 -0.614 1.00 0.00 C ATOM 0 H LEU A 66 -0.336 18.060 -3.441 1.00 0.00 H new ATOM 0 HA LEU A 66 0.054 19.829 -1.164 1.00 0.00 H new ATOM 0 HB2 LEU A 66 2.267 18.250 -2.478 1.00 0.00 H new ATOM 0 HB3 LEU A 66 1.976 18.537 -0.774 1.00 0.00 H new ATOM 0 HG LEU A 66 0.311 16.752 -2.607 1.00 0.00 H new ATOM 0 HD11 LEU A 66 1.148 14.945 -1.120 1.00 0.00 H new ATOM 0 HD12 LEU A 66 2.493 15.796 -1.914 1.00 0.00 H new ATOM 0 HD13 LEU A 66 2.105 16.139 -0.212 1.00 0.00 H new ATOM 0 HD21 LEU A 66 -0.951 16.170 -0.553 1.00 0.00 H new ATOM 0 HD22 LEU A 66 -0.008 17.368 0.365 1.00 0.00 H new ATOM 0 HD23 LEU A 66 -1.103 17.902 -0.931 1.00 0.00 H new ATOM 1001 N PHE A 67 1.238 20.551 -4.103 1.00 0.00 N ATOM 1002 CA PHE A 67 1.957 21.567 -4.919 1.00 0.00 C ATOM 1003 C PHE A 67 3.465 21.439 -4.683 1.00 0.00 C ATOM 1004 O PHE A 67 4.068 22.232 -3.985 1.00 0.00 O ATOM 1005 CB PHE A 67 1.481 22.976 -4.540 1.00 0.00 C ATOM 1006 CG PHE A 67 1.858 23.946 -5.637 1.00 0.00 C ATOM 1007 CD1 PHE A 67 1.069 24.039 -6.790 1.00 0.00 C ATOM 1008 CD2 PHE A 67 2.997 24.750 -5.501 1.00 0.00 C ATOM 1009 CE1 PHE A 67 1.419 24.935 -7.807 1.00 0.00 C ATOM 1010 CE2 PHE A 67 3.346 25.646 -6.519 1.00 0.00 C ATOM 1011 CZ PHE A 67 2.558 25.739 -7.672 1.00 0.00 C ATOM 0 H PHE A 67 0.713 19.865 -4.646 1.00 0.00 H new ATOM 0 HA PHE A 67 1.744 21.398 -5.975 1.00 0.00 H new ATOM 0 HB2 PHE A 67 0.401 22.979 -4.392 1.00 0.00 H new ATOM 0 HB3 PHE A 67 1.933 23.283 -3.597 1.00 0.00 H new ATOM 0 HD1 PHE A 67 0.191 23.420 -6.895 1.00 0.00 H new ATOM 0 HD2 PHE A 67 3.606 24.679 -4.612 1.00 0.00 H new ATOM 0 HE1 PHE A 67 0.810 25.006 -8.696 1.00 0.00 H new ATOM 0 HE2 PHE A 67 4.224 26.266 -6.414 1.00 0.00 H new ATOM 0 HZ PHE A 67 2.828 26.430 -8.457 1.00 0.00 H new