USER MOD reduce.3.24.130724 H: found=0, std=0, add=445, rem=0, adj=12 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 38 CYS SG : rot 169:sc= -1.94! USER MOD Set 1.2: A 41 CYS SG : rot -128:sc= -7.85! USER MOD Set 1.3: A 59 CYS SG : rot 157:sc= -7.1! USER MOD Set 1.4: A 61 HIS : no HD1:sc= -1.77 K(o=-19,f=-25!) USER MOD Set 1.5: A 65 MET CE :methyl 180:sc= -0.321 (180deg=0) USER MOD Set 2.1: A 26 SER OG : rot 86:sc= -0.536 USER MOD Set 2.2: A 27 ASN : amide:sc= -1.85! C(o=-2.8!,f=-5.1!) USER MOD Set 2.3: A 31 TYR OH : rot 44:sc= -0.39! USER MOD Set 3.1: A 9 THR OG1 : rot -120:sc= 1.07 USER MOD Set 3.2: A 14 LYS NZ :NH3+ 151:sc= 0.749 (180deg=-1.01) USER MOD Set 4.1: A 10 CYS SG : rot 135:sc= -2.82! USER MOD Set 4.2: A 13 CYS SG : rot -128:sc= -4.35! USER MOD Set 4.3: A 32 HIS : no HD1:sc= -2.81! C(o=-15!,f=-19!) USER MOD Set 4.4: A 35 CYS SG : rot 147:sc= -5.03! USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 ASN : amide:sc= -0.401 X(o=-0.4,f=-0.45) USER MOD Single : A 34 GLN : amide:sc= -0.117 K(o=-0.12,f=-3.3!) USER MOD Single : A 40 GLN : amide:sc= 1.06 K(o=1.1,f=-0.54) USER MOD Single : A 43 GLN : amide:sc= -0.574 K(o=-0.57,f=-6!) USER MOD Single : A 44 GLN : amide:sc= -0.36 K(o=-0.36,f=-1.3) USER MOD Single : A 51 TYR OH : rot 180:sc= 0 USER MOD Single : A 57 LYS NZ :NH3+ 180:sc= -0.0172 (180deg=-0.0172) USER MOD Single : A 58 TYR OH : rot 30:sc= -0.134 USER MOD Single : A 64 GLN : amide:sc=-0.000154 K(o=-0.00015,f=-0.72) USER MOD ----------------------------------------------------------------- ATOM 92 N ALA A 8 3.944 -12.977 -7.763 1.00 0.00 N ATOM 93 CA ALA A 8 3.219 -12.067 -6.828 1.00 0.00 C ATOM 94 C ALA A 8 1.968 -11.517 -7.521 1.00 0.00 C ATOM 95 O ALA A 8 1.684 -11.844 -8.658 1.00 0.00 O ATOM 96 CB ALA A 8 4.140 -10.908 -6.432 1.00 0.00 C ATOM 0 HA ALA A 8 2.925 -12.618 -5.935 1.00 0.00 H new ATOM 0 HB1 ALA A 8 3.613 -10.242 -5.749 1.00 0.00 H new ATOM 0 HB2 ALA A 8 5.030 -11.302 -5.941 1.00 0.00 H new ATOM 0 HB3 ALA A 8 4.433 -10.355 -7.324 1.00 0.00 H new ATOM 102 N THR A 9 1.219 -10.681 -6.845 1.00 0.00 N ATOM 103 CA THR A 9 -0.013 -10.109 -7.464 1.00 0.00 C ATOM 104 C THR A 9 0.046 -8.578 -7.417 1.00 0.00 C ATOM 105 O THR A 9 0.740 -7.998 -6.603 1.00 0.00 O ATOM 106 CB THR A 9 -1.246 -10.599 -6.697 1.00 0.00 C ATOM 107 OG1 THR A 9 -1.019 -10.463 -5.301 1.00 0.00 O ATOM 108 CG2 THR A 9 -1.514 -12.067 -7.032 1.00 0.00 C ATOM 0 H THR A 9 1.409 -10.371 -5.892 1.00 0.00 H new ATOM 0 HA THR A 9 -0.078 -10.434 -8.502 1.00 0.00 H new ATOM 0 HB THR A 9 -2.111 -10.002 -6.985 1.00 0.00 H new ATOM 0 HG1 THR A 9 -1.081 -11.342 -4.872 1.00 0.00 H new ATOM 0 HG21 THR A 9 -2.391 -12.411 -6.484 1.00 0.00 H new ATOM 0 HG22 THR A 9 -1.691 -12.169 -8.103 1.00 0.00 H new ATOM 0 HG23 THR A 9 -0.650 -12.668 -6.748 1.00 0.00 H new ATOM 116 N CYS A 10 -0.670 -7.927 -8.297 1.00 0.00 N ATOM 117 CA CYS A 10 -0.658 -6.429 -8.336 1.00 0.00 C ATOM 118 C CYS A 10 -1.201 -5.842 -7.030 1.00 0.00 C ATOM 119 O CYS A 10 -1.927 -6.479 -6.297 1.00 0.00 O ATOM 120 CB CYS A 10 -1.509 -5.952 -9.511 1.00 0.00 C ATOM 121 SG CYS A 10 -1.280 -4.176 -9.757 1.00 0.00 S ATOM 0 H CYS A 10 -1.267 -8.369 -8.996 1.00 0.00 H new ATOM 0 HA CYS A 10 0.370 -6.089 -8.458 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -1.230 -6.492 -10.416 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -2.560 -6.169 -9.321 1.00 0.00 H new ATOM 0 HG CYS A 10 -1.122 -3.930 -11.024 1.00 0.00 H new ATOM 126 N GLU A 11 -0.837 -4.623 -6.738 1.00 0.00 N ATOM 127 CA GLU A 11 -1.305 -3.969 -5.484 1.00 0.00 C ATOM 128 C GLU A 11 -2.773 -3.561 -5.617 1.00 0.00 C ATOM 129 O GLU A 11 -3.569 -3.764 -4.721 1.00 0.00 O ATOM 130 CB GLU A 11 -0.456 -2.716 -5.239 1.00 0.00 C ATOM 131 CG GLU A 11 -1.081 -1.852 -4.136 1.00 0.00 C ATOM 132 CD GLU A 11 -1.084 -2.623 -2.814 1.00 0.00 C ATOM 133 OE1 GLU A 11 -0.008 -2.903 -2.311 1.00 0.00 O ATOM 134 OE2 GLU A 11 -2.162 -2.919 -2.326 1.00 0.00 O ATOM 0 H GLU A 11 -0.229 -4.047 -7.321 1.00 0.00 H new ATOM 0 HA GLU A 11 -1.206 -4.667 -4.652 1.00 0.00 H new ATOM 0 HB2 GLU A 11 0.556 -3.005 -4.954 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -0.375 -2.138 -6.160 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -0.519 -0.924 -4.026 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -2.100 -1.577 -4.410 1.00 0.00 H new ATOM 141 N ARG A 12 -3.124 -2.956 -6.716 1.00 0.00 N ATOM 142 CA ARG A 12 -4.525 -2.492 -6.904 1.00 0.00 C ATOM 143 C ARG A 12 -5.390 -3.577 -7.546 1.00 0.00 C ATOM 144 O ARG A 12 -6.521 -3.788 -7.152 1.00 0.00 O ATOM 145 CB ARG A 12 -4.514 -1.266 -7.815 1.00 0.00 C ATOM 146 CG ARG A 12 -5.829 -0.506 -7.662 1.00 0.00 C ATOM 147 CD ARG A 12 -6.750 -0.824 -8.843 1.00 0.00 C ATOM 148 NE ARG A 12 -6.268 -0.106 -10.060 1.00 0.00 N ATOM 149 CZ ARG A 12 -6.718 -0.437 -11.242 1.00 0.00 C ATOM 150 NH1 ARG A 12 -7.603 -1.387 -11.366 1.00 0.00 N ATOM 151 NH2 ARG A 12 -6.283 0.187 -12.302 1.00 0.00 N ATOM 0 H ARG A 12 -2.497 -2.762 -7.497 1.00 0.00 H new ATOM 0 HA ARG A 12 -4.945 -2.252 -5.927 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -3.675 -0.618 -7.560 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -4.377 -1.572 -8.852 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -6.313 -0.783 -6.726 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -5.637 0.566 -7.616 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -6.767 -1.899 -9.025 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -7.772 -0.524 -8.612 1.00 0.00 H new ATOM 0 HE ARG A 12 -5.585 0.646 -9.969 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -7.947 -1.875 -10.539 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -7.951 -1.642 -12.290 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -5.593 0.932 -12.208 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -6.633 -0.070 -13.225 1.00 0.00 H new ATOM 165 N CYS A 13 -4.887 -4.239 -8.548 1.00 0.00 N ATOM 166 CA CYS A 13 -5.704 -5.280 -9.239 1.00 0.00 C ATOM 167 C CYS A 13 -5.405 -6.673 -8.676 1.00 0.00 C ATOM 168 O CYS A 13 -6.150 -7.607 -8.906 1.00 0.00 O ATOM 169 CB CYS A 13 -5.386 -5.244 -10.734 1.00 0.00 C ATOM 170 SG CYS A 13 -4.133 -6.489 -11.119 1.00 0.00 S ATOM 0 H CYS A 13 -3.947 -4.107 -8.920 1.00 0.00 H new ATOM 0 HA CYS A 13 -6.761 -5.070 -9.075 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -6.290 -5.433 -11.313 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -5.028 -4.254 -11.016 1.00 0.00 H new ATOM 0 HG CYS A 13 -3.159 -5.935 -11.779 1.00 0.00 H new ATOM 175 N LYS A 14 -4.325 -6.830 -7.951 1.00 0.00 N ATOM 176 CA LYS A 14 -3.989 -8.175 -7.390 1.00 0.00 C ATOM 177 C LYS A 14 -3.950 -9.199 -8.524 1.00 0.00 C ATOM 178 O LYS A 14 -4.378 -10.329 -8.372 1.00 0.00 O ATOM 179 CB LYS A 14 -5.040 -8.582 -6.348 1.00 0.00 C ATOM 180 CG LYS A 14 -4.941 -7.660 -5.126 1.00 0.00 C ATOM 181 CD LYS A 14 -3.762 -8.089 -4.243 1.00 0.00 C ATOM 182 CE LYS A 14 -4.112 -9.380 -3.496 1.00 0.00 C ATOM 183 NZ LYS A 14 -3.406 -10.529 -4.131 1.00 0.00 N ATOM 0 H LYS A 14 -3.664 -6.087 -7.724 1.00 0.00 H new ATOM 0 HA LYS A 14 -3.013 -8.135 -6.906 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -6.038 -8.521 -6.781 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -4.886 -9.618 -6.047 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -4.808 -6.627 -5.448 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -5.868 -7.699 -4.554 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -2.874 -8.243 -4.856 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -3.524 -7.299 -3.530 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -3.823 -9.296 -2.448 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -5.189 -9.545 -3.518 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -3.223 -11.262 -3.416 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -3.999 -10.925 -4.888 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -2.503 -10.203 -4.532 1.00 0.00 H new ATOM 197 N GLY A 15 -3.431 -8.813 -9.659 1.00 0.00 N ATOM 198 CA GLY A 15 -3.353 -9.755 -10.810 1.00 0.00 C ATOM 199 C GLY A 15 -2.039 -10.525 -10.732 1.00 0.00 C ATOM 200 O GLY A 15 -0.973 -9.941 -10.691 1.00 0.00 O ATOM 0 H GLY A 15 -3.056 -7.881 -9.838 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -4.196 -10.446 -10.789 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -3.413 -9.207 -11.750 1.00 0.00 H new ATOM 204 N GLY A 16 -2.106 -11.830 -10.705 1.00 0.00 N ATOM 205 CA GLY A 16 -0.858 -12.641 -10.625 1.00 0.00 C ATOM 206 C GLY A 16 0.021 -12.343 -11.839 1.00 0.00 C ATOM 207 O GLY A 16 -0.166 -12.900 -12.904 1.00 0.00 O ATOM 0 H GLY A 16 -2.972 -12.368 -10.735 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -0.319 -12.409 -9.706 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -1.103 -13.703 -10.592 1.00 0.00 H new ATOM 211 N PHE A 17 0.975 -11.463 -11.684 1.00 0.00 N ATOM 212 CA PHE A 17 1.874 -11.115 -12.822 1.00 0.00 C ATOM 213 C PHE A 17 3.257 -11.736 -12.603 1.00 0.00 C ATOM 214 O PHE A 17 3.454 -12.527 -11.700 1.00 0.00 O ATOM 215 CB PHE A 17 1.993 -9.585 -12.957 1.00 0.00 C ATOM 216 CG PHE A 17 2.055 -8.899 -11.601 1.00 0.00 C ATOM 217 CD1 PHE A 17 2.514 -9.579 -10.461 1.00 0.00 C ATOM 218 CD2 PHE A 17 1.663 -7.556 -11.493 1.00 0.00 C ATOM 219 CE1 PHE A 17 2.575 -8.920 -9.231 1.00 0.00 C ATOM 220 CE2 PHE A 17 1.729 -6.902 -10.262 1.00 0.00 C ATOM 221 CZ PHE A 17 2.185 -7.584 -9.133 1.00 0.00 C ATOM 0 H PHE A 17 1.170 -10.968 -10.814 1.00 0.00 H new ATOM 0 HA PHE A 17 1.449 -11.514 -13.743 1.00 0.00 H new ATOM 0 HB2 PHE A 17 2.888 -9.340 -13.529 1.00 0.00 H new ATOM 0 HB3 PHE A 17 1.141 -9.203 -13.519 1.00 0.00 H new ATOM 0 HD1 PHE A 17 2.820 -10.612 -10.536 1.00 0.00 H new ATOM 0 HD2 PHE A 17 1.309 -7.027 -12.365 1.00 0.00 H new ATOM 0 HE1 PHE A 17 2.925 -9.445 -8.355 1.00 0.00 H new ATOM 0 HE2 PHE A 17 1.427 -5.868 -10.183 1.00 0.00 H new ATOM 0 HZ PHE A 17 2.236 -7.076 -8.181 1.00 0.00 H new ATOM 231 N ALA A 18 4.213 -11.392 -13.427 1.00 0.00 N ATOM 232 CA ALA A 18 5.580 -11.972 -13.271 1.00 0.00 C ATOM 233 C ALA A 18 6.559 -11.324 -14.268 1.00 0.00 C ATOM 234 O ALA A 18 7.592 -10.827 -13.864 1.00 0.00 O ATOM 235 CB ALA A 18 5.531 -13.487 -13.506 1.00 0.00 C ATOM 0 H ALA A 18 4.106 -10.735 -14.200 1.00 0.00 H new ATOM 0 HA ALA A 18 5.929 -11.772 -12.258 1.00 0.00 H new ATOM 0 HB1 ALA A 18 6.531 -13.906 -13.391 1.00 0.00 H new ATOM 0 HB2 ALA A 18 4.860 -13.946 -12.780 1.00 0.00 H new ATOM 0 HB3 ALA A 18 5.168 -13.687 -14.514 1.00 0.00 H new ATOM 241 N PRO A 19 6.221 -11.352 -15.545 1.00 0.00 N ATOM 242 CA PRO A 19 7.084 -10.769 -16.593 1.00 0.00 C ATOM 243 C PRO A 19 7.377 -9.293 -16.298 1.00 0.00 C ATOM 244 O PRO A 19 6.582 -8.602 -15.695 1.00 0.00 O ATOM 245 CB PRO A 19 6.285 -10.920 -17.896 1.00 0.00 C ATOM 246 CG PRO A 19 4.991 -11.707 -17.564 1.00 0.00 C ATOM 247 CD PRO A 19 4.968 -11.955 -16.048 1.00 0.00 C ATOM 0 HA PRO A 19 8.052 -11.267 -16.650 1.00 0.00 H new ATOM 0 HB2 PRO A 19 6.042 -9.942 -18.312 1.00 0.00 H new ATOM 0 HB3 PRO A 19 6.873 -11.449 -18.646 1.00 0.00 H new ATOM 0 HG2 PRO A 19 4.111 -11.142 -17.872 1.00 0.00 H new ATOM 0 HG3 PRO A 19 4.969 -12.652 -18.106 1.00 0.00 H new ATOM 0 HD2 PRO A 19 4.095 -11.495 -15.586 1.00 0.00 H new ATOM 0 HD3 PRO A 19 4.924 -13.021 -15.823 1.00 0.00 H new ATOM 255 N ALA A 20 8.520 -8.813 -16.715 1.00 0.00 N ATOM 256 CA ALA A 20 8.889 -7.387 -16.459 1.00 0.00 C ATOM 257 C ALA A 20 7.859 -6.444 -17.095 1.00 0.00 C ATOM 258 O ALA A 20 7.771 -5.285 -16.738 1.00 0.00 O ATOM 259 CB ALA A 20 10.269 -7.107 -17.057 1.00 0.00 C ATOM 0 H ALA A 20 9.219 -9.352 -17.226 1.00 0.00 H new ATOM 0 HA ALA A 20 8.907 -7.215 -15.383 1.00 0.00 H new ATOM 0 HB1 ALA A 20 10.542 -6.068 -16.872 1.00 0.00 H new ATOM 0 HB2 ALA A 20 11.006 -7.763 -16.594 1.00 0.00 H new ATOM 0 HB3 ALA A 20 10.244 -7.290 -18.131 1.00 0.00 H new ATOM 265 N GLU A 21 7.081 -6.928 -18.028 1.00 0.00 N ATOM 266 CA GLU A 21 6.062 -6.053 -18.678 1.00 0.00 C ATOM 267 C GLU A 21 4.803 -6.026 -17.814 1.00 0.00 C ATOM 268 O GLU A 21 4.239 -4.981 -17.555 1.00 0.00 O ATOM 269 CB GLU A 21 5.720 -6.606 -20.065 1.00 0.00 C ATOM 270 CG GLU A 21 6.464 -5.806 -21.138 1.00 0.00 C ATOM 271 CD GLU A 21 5.826 -4.420 -21.283 1.00 0.00 C ATOM 272 OE1 GLU A 21 4.787 -4.332 -21.916 1.00 0.00 O ATOM 273 OE2 GLU A 21 6.387 -3.474 -20.757 1.00 0.00 O ATOM 0 H GLU A 21 7.107 -7.890 -18.367 1.00 0.00 H new ATOM 0 HA GLU A 21 6.458 -5.043 -18.782 1.00 0.00 H new ATOM 0 HB2 GLU A 21 5.996 -7.659 -20.126 1.00 0.00 H new ATOM 0 HB3 GLU A 21 4.645 -6.548 -20.235 1.00 0.00 H new ATOM 0 HG2 GLU A 21 7.515 -5.707 -20.868 1.00 0.00 H new ATOM 0 HG3 GLU A 21 6.428 -6.335 -22.090 1.00 0.00 H new ATOM 280 N LYS A 22 4.362 -7.168 -17.362 1.00 0.00 N ATOM 281 CA LYS A 22 3.144 -7.216 -16.510 1.00 0.00 C ATOM 282 C LYS A 22 3.530 -6.894 -15.068 1.00 0.00 C ATOM 283 O LYS A 22 2.804 -6.233 -14.351 1.00 0.00 O ATOM 284 CB LYS A 22 2.525 -8.616 -16.575 1.00 0.00 C ATOM 285 CG LYS A 22 2.191 -8.965 -18.028 1.00 0.00 C ATOM 286 CD LYS A 22 1.304 -10.213 -18.065 1.00 0.00 C ATOM 287 CE LYS A 22 1.165 -10.701 -19.509 1.00 0.00 C ATOM 288 NZ LYS A 22 0.234 -11.865 -19.554 1.00 0.00 N ATOM 0 H LYS A 22 4.796 -8.072 -17.548 1.00 0.00 H new ATOM 0 HA LYS A 22 2.418 -6.486 -16.868 1.00 0.00 H new ATOM 0 HB2 LYS A 22 3.218 -9.350 -16.165 1.00 0.00 H new ATOM 0 HB3 LYS A 22 1.623 -8.654 -15.965 1.00 0.00 H new ATOM 0 HG2 LYS A 22 1.680 -8.129 -18.505 1.00 0.00 H new ATOM 0 HG3 LYS A 22 3.108 -9.141 -18.590 1.00 0.00 H new ATOM 0 HD2 LYS A 22 1.737 -10.998 -17.445 1.00 0.00 H new ATOM 0 HD3 LYS A 22 0.322 -9.986 -17.651 1.00 0.00 H new ATOM 0 HE2 LYS A 22 0.789 -9.897 -20.141 1.00 0.00 H new ATOM 0 HE3 LYS A 22 2.140 -10.987 -19.903 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 0.140 -12.196 -20.535 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 0.611 -12.634 -18.964 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -0.699 -11.578 -19.195 1.00 0.00 H new ATOM 302 N ILE A 23 4.672 -7.356 -14.639 1.00 0.00 N ATOM 303 CA ILE A 23 5.114 -7.082 -13.247 1.00 0.00 C ATOM 304 C ILE A 23 5.865 -5.748 -13.205 1.00 0.00 C ATOM 305 O ILE A 23 6.804 -5.525 -13.946 1.00 0.00 O ATOM 306 CB ILE A 23 6.023 -8.232 -12.757 1.00 0.00 C ATOM 307 CG1 ILE A 23 5.502 -8.772 -11.419 1.00 0.00 C ATOM 308 CG2 ILE A 23 7.471 -7.754 -12.572 1.00 0.00 C ATOM 309 CD1 ILE A 23 5.414 -7.638 -10.390 1.00 0.00 C ATOM 0 H ILE A 23 5.319 -7.913 -15.197 1.00 0.00 H new ATOM 0 HA ILE A 23 4.247 -7.018 -12.589 1.00 0.00 H new ATOM 0 HB ILE A 23 6.006 -9.018 -13.512 1.00 0.00 H new ATOM 0 HG12 ILE A 23 4.520 -9.224 -11.558 1.00 0.00 H new ATOM 0 HG13 ILE A 23 6.164 -9.556 -11.052 1.00 0.00 H new ATOM 0 HG21 ILE A 23 8.087 -8.584 -12.227 1.00 0.00 H new ATOM 0 HG22 ILE A 23 7.857 -7.387 -13.523 1.00 0.00 H new ATOM 0 HG23 ILE A 23 7.498 -6.951 -11.835 1.00 0.00 H new ATOM 0 HD11 ILE A 23 5.043 -8.033 -9.444 1.00 0.00 H new ATOM 0 HD12 ILE A 23 6.403 -7.206 -10.240 1.00 0.00 H new ATOM 0 HD13 ILE A 23 4.733 -6.869 -10.754 1.00 0.00 H new ATOM 321 N VAL A 24 5.465 -4.868 -12.330 1.00 0.00 N ATOM 322 CA VAL A 24 6.156 -3.555 -12.208 1.00 0.00 C ATOM 323 C VAL A 24 6.321 -3.260 -10.724 1.00 0.00 C ATOM 324 O VAL A 24 5.356 -3.173 -9.995 1.00 0.00 O ATOM 325 CB VAL A 24 5.330 -2.435 -12.856 1.00 0.00 C ATOM 326 CG1 VAL A 24 6.249 -1.260 -13.201 1.00 0.00 C ATOM 327 CG2 VAL A 24 4.662 -2.950 -14.137 1.00 0.00 C ATOM 0 H VAL A 24 4.683 -5.004 -11.689 1.00 0.00 H new ATOM 0 HA VAL A 24 7.120 -3.600 -12.716 1.00 0.00 H new ATOM 0 HB VAL A 24 4.560 -2.109 -12.157 1.00 0.00 H new ATOM 0 HG11 VAL A 24 5.664 -0.464 -13.661 1.00 0.00 H new ATOM 0 HG12 VAL A 24 6.719 -0.886 -12.291 1.00 0.00 H new ATOM 0 HG13 VAL A 24 7.020 -1.593 -13.896 1.00 0.00 H new ATOM 0 HG21 VAL A 24 4.078 -2.149 -14.590 1.00 0.00 H new ATOM 0 HG22 VAL A 24 5.427 -3.282 -14.838 1.00 0.00 H new ATOM 0 HG23 VAL A 24 4.005 -3.785 -13.894 1.00 0.00 H new ATOM 337 N ASN A 25 7.531 -3.120 -10.265 1.00 0.00 N ATOM 338 CA ASN A 25 7.744 -2.840 -8.821 1.00 0.00 C ATOM 339 C ASN A 25 8.348 -1.451 -8.663 1.00 0.00 C ATOM 340 O ASN A 25 9.095 -0.984 -9.501 1.00 0.00 O ATOM 341 CB ASN A 25 8.680 -3.894 -8.228 1.00 0.00 C ATOM 342 CG ASN A 25 9.278 -3.385 -6.912 1.00 0.00 C ATOM 343 OD1 ASN A 25 10.478 -3.246 -6.791 1.00 0.00 O ATOM 344 ND2 ASN A 25 8.485 -3.098 -5.916 1.00 0.00 N ATOM 0 H ASN A 25 8.380 -3.187 -10.826 1.00 0.00 H new ATOM 0 HA ASN A 25 6.791 -2.878 -8.293 1.00 0.00 H new ATOM 0 HB2 ASN A 25 8.133 -4.821 -8.054 1.00 0.00 H new ATOM 0 HB3 ASN A 25 9.478 -4.123 -8.935 1.00 0.00 H new ATOM 0 HD21 ASN A 25 8.874 -2.757 -5.037 1.00 0.00 H new ATOM 0 HD22 ASN A 25 7.477 -3.215 -6.017 1.00 0.00 H new ATOM 351 N SER A 26 8.016 -0.786 -7.597 1.00 0.00 N ATOM 352 CA SER A 26 8.549 0.579 -7.370 1.00 0.00 C ATOM 353 C SER A 26 8.635 0.833 -5.865 1.00 0.00 C ATOM 354 O SER A 26 7.656 0.709 -5.150 1.00 0.00 O ATOM 355 CB SER A 26 7.609 1.593 -8.028 1.00 0.00 C ATOM 356 OG SER A 26 6.615 1.995 -7.093 1.00 0.00 O ATOM 0 H SER A 26 7.393 -1.133 -6.868 1.00 0.00 H new ATOM 0 HA SER A 26 9.543 0.679 -7.805 1.00 0.00 H new ATOM 0 HB2 SER A 26 8.174 2.460 -8.370 1.00 0.00 H new ATOM 0 HB3 SER A 26 7.139 1.152 -8.907 1.00 0.00 H new ATOM 0 HG SER A 26 6.955 2.739 -6.554 1.00 0.00 H new ATOM 362 N ASN A 27 9.803 1.180 -5.383 1.00 0.00 N ATOM 363 CA ASN A 27 9.981 1.444 -3.921 1.00 0.00 C ATOM 364 C ASN A 27 9.842 0.136 -3.134 1.00 0.00 C ATOM 365 O ASN A 27 10.656 -0.179 -2.288 1.00 0.00 O ATOM 366 CB ASN A 27 8.937 2.455 -3.439 1.00 0.00 C ATOM 367 CG ASN A 27 8.765 3.557 -4.488 1.00 0.00 C ATOM 368 OD1 ASN A 27 7.833 3.533 -5.267 1.00 0.00 O ATOM 369 ND2 ASN A 27 9.633 4.531 -4.541 1.00 0.00 N ATOM 0 H ASN A 27 10.647 1.293 -5.944 1.00 0.00 H new ATOM 0 HA ASN A 27 10.976 1.856 -3.755 1.00 0.00 H new ATOM 0 HB2 ASN A 27 7.985 1.954 -3.264 1.00 0.00 H new ATOM 0 HB3 ASN A 27 9.248 2.889 -2.489 1.00 0.00 H new ATOM 0 HD21 ASN A 27 9.528 5.270 -5.236 1.00 0.00 H new ATOM 0 HD22 ASN A 27 10.416 4.552 -3.888 1.00 0.00 H new ATOM 376 N GLY A 28 8.820 -0.625 -3.411 1.00 0.00 N ATOM 377 CA GLY A 28 8.619 -1.915 -2.689 1.00 0.00 C ATOM 378 C GLY A 28 7.254 -2.511 -3.051 1.00 0.00 C ATOM 379 O GLY A 28 7.032 -3.698 -2.907 1.00 0.00 O ATOM 0 H GLY A 28 8.110 -0.408 -4.111 1.00 0.00 H new ATOM 0 HA2 GLY A 28 9.412 -2.615 -2.951 1.00 0.00 H new ATOM 0 HA3 GLY A 28 8.680 -1.752 -1.613 1.00 0.00 H new ATOM 383 N GLU A 29 6.337 -1.700 -3.517 1.00 0.00 N ATOM 384 CA GLU A 29 4.987 -2.226 -3.884 1.00 0.00 C ATOM 385 C GLU A 29 5.007 -2.742 -5.327 1.00 0.00 C ATOM 386 O GLU A 29 5.915 -2.457 -6.083 1.00 0.00 O ATOM 387 CB GLU A 29 3.950 -1.106 -3.759 1.00 0.00 C ATOM 388 CG GLU A 29 3.104 -1.314 -2.500 1.00 0.00 C ATOM 389 CD GLU A 29 2.355 -0.020 -2.168 1.00 0.00 C ATOM 390 OE1 GLU A 29 3.001 0.925 -1.741 1.00 0.00 O ATOM 391 OE2 GLU A 29 1.149 0.007 -2.348 1.00 0.00 O ATOM 0 H GLU A 29 6.465 -0.698 -3.659 1.00 0.00 H new ATOM 0 HA GLU A 29 4.725 -3.043 -3.212 1.00 0.00 H new ATOM 0 HB2 GLU A 29 4.451 -0.139 -3.715 1.00 0.00 H new ATOM 0 HB3 GLU A 29 3.309 -1.093 -4.640 1.00 0.00 H new ATOM 0 HG2 GLU A 29 2.395 -2.127 -2.656 1.00 0.00 H new ATOM 0 HG3 GLU A 29 3.741 -1.602 -1.664 1.00 0.00 H new ATOM 398 N LEU A 30 4.010 -3.499 -5.709 1.00 0.00 N ATOM 399 CA LEU A 30 3.957 -4.044 -7.098 1.00 0.00 C ATOM 400 C LEU A 30 2.771 -3.422 -7.843 1.00 0.00 C ATOM 401 O LEU A 30 1.730 -3.170 -7.269 1.00 0.00 O ATOM 402 CB LEU A 30 3.756 -5.563 -7.053 1.00 0.00 C ATOM 403 CG LEU A 30 4.879 -6.251 -6.263 1.00 0.00 C ATOM 404 CD1 LEU A 30 6.242 -5.747 -6.743 1.00 0.00 C ATOM 405 CD2 LEU A 30 4.721 -5.960 -4.764 1.00 0.00 C ATOM 0 H LEU A 30 3.225 -3.764 -5.114 1.00 0.00 H new ATOM 0 HA LEU A 30 4.891 -3.808 -7.607 1.00 0.00 H new ATOM 0 HB2 LEU A 30 2.794 -5.791 -6.595 1.00 0.00 H new ATOM 0 HB3 LEU A 30 3.728 -5.959 -8.068 1.00 0.00 H new ATOM 0 HG LEU A 30 4.816 -7.327 -6.428 1.00 0.00 H new ATOM 0 HD11 LEU A 30 7.032 -6.240 -6.177 1.00 0.00 H new ATOM 0 HD12 LEU A 30 6.360 -5.972 -7.803 1.00 0.00 H new ATOM 0 HD13 LEU A 30 6.306 -4.669 -6.591 1.00 0.00 H new ATOM 0 HD21 LEU A 30 5.522 -6.452 -4.212 1.00 0.00 H new ATOM 0 HD22 LEU A 30 4.771 -4.884 -4.595 1.00 0.00 H new ATOM 0 HD23 LEU A 30 3.758 -6.337 -4.420 1.00 0.00 H new ATOM 417 N TYR A 31 2.918 -3.188 -9.121 1.00 0.00 N ATOM 418 CA TYR A 31 1.801 -2.597 -9.917 1.00 0.00 C ATOM 419 C TYR A 31 1.892 -3.097 -11.362 1.00 0.00 C ATOM 420 O TYR A 31 2.887 -3.655 -11.778 1.00 0.00 O ATOM 421 CB TYR A 31 1.892 -1.058 -9.943 1.00 0.00 C ATOM 422 CG TYR A 31 2.638 -0.516 -8.743 1.00 0.00 C ATOM 423 CD1 TYR A 31 4.019 -0.722 -8.618 1.00 0.00 C ATOM 424 CD2 TYR A 31 1.951 0.222 -7.771 1.00 0.00 C ATOM 425 CE1 TYR A 31 4.707 -0.191 -7.524 1.00 0.00 C ATOM 426 CE2 TYR A 31 2.643 0.749 -6.674 1.00 0.00 C ATOM 427 CZ TYR A 31 4.022 0.543 -6.552 1.00 0.00 C ATOM 428 OH TYR A 31 4.707 1.074 -5.480 1.00 0.00 O ATOM 0 H TYR A 31 3.768 -3.382 -9.650 1.00 0.00 H new ATOM 0 HA TYR A 31 0.861 -2.896 -9.453 1.00 0.00 H new ATOM 0 HB2 TYR A 31 2.394 -0.739 -10.857 1.00 0.00 H new ATOM 0 HB3 TYR A 31 0.888 -0.635 -9.967 1.00 0.00 H new ATOM 0 HD1 TYR A 31 4.551 -1.291 -9.367 1.00 0.00 H new ATOM 0 HD2 TYR A 31 0.888 0.385 -7.868 1.00 0.00 H new ATOM 0 HE1 TYR A 31 5.771 -0.348 -7.429 1.00 0.00 H new ATOM 0 HE2 TYR A 31 2.113 1.314 -5.922 1.00 0.00 H new ATOM 0 HH TYR A 31 5.540 1.484 -5.795 1.00 0.00 H new ATOM 438 N HIS A 32 0.864 -2.862 -12.129 1.00 0.00 N ATOM 439 CA HIS A 32 0.865 -3.267 -13.564 1.00 0.00 C ATOM 440 C HIS A 32 1.164 -2.021 -14.387 1.00 0.00 C ATOM 441 O HIS A 32 1.361 -0.949 -13.849 1.00 0.00 O ATOM 442 CB HIS A 32 -0.521 -3.778 -13.969 1.00 0.00 C ATOM 443 CG HIS A 32 -0.599 -5.267 -13.824 1.00 0.00 C ATOM 444 ND1 HIS A 32 -1.394 -5.855 -12.864 1.00 0.00 N ATOM 445 CD2 HIS A 32 -0.016 -6.296 -14.516 1.00 0.00 C ATOM 446 CE1 HIS A 32 -1.274 -7.189 -12.996 1.00 0.00 C ATOM 447 NE2 HIS A 32 -0.445 -7.512 -13.992 1.00 0.00 N ATOM 0 H HIS A 32 0.010 -2.399 -11.818 1.00 0.00 H new ATOM 0 HA HIS A 32 1.602 -4.053 -13.728 1.00 0.00 H new ATOM 0 HB2 HIS A 32 -1.283 -3.307 -13.349 1.00 0.00 H new ATOM 0 HB3 HIS A 32 -0.731 -3.497 -15.001 1.00 0.00 H new ATOM 0 HD2 HIS A 32 0.671 -6.181 -15.341 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -1.785 -7.909 -12.374 1.00 0.00 H new ATOM 0 HE2 HIS A 32 -0.183 -8.448 -14.302 1.00 0.00 H new ATOM 455 N GLU A 33 1.162 -2.134 -15.682 1.00 0.00 N ATOM 456 CA GLU A 33 1.409 -0.930 -16.514 1.00 0.00 C ATOM 457 C GLU A 33 0.134 -0.084 -16.513 1.00 0.00 C ATOM 458 O GLU A 33 0.118 1.039 -16.982 1.00 0.00 O ATOM 459 CB GLU A 33 1.765 -1.342 -17.949 1.00 0.00 C ATOM 460 CG GLU A 33 2.646 -2.597 -17.928 1.00 0.00 C ATOM 461 CD GLU A 33 3.090 -2.939 -19.354 1.00 0.00 C ATOM 462 OE1 GLU A 33 3.853 -2.171 -19.917 1.00 0.00 O ATOM 463 OE2 GLU A 33 2.661 -3.965 -19.857 1.00 0.00 O ATOM 0 H GLU A 33 1.002 -3.000 -16.197 1.00 0.00 H new ATOM 0 HA GLU A 33 2.243 -0.358 -16.108 1.00 0.00 H new ATOM 0 HB2 GLU A 33 0.855 -1.535 -18.518 1.00 0.00 H new ATOM 0 HB3 GLU A 33 2.288 -0.528 -18.451 1.00 0.00 H new ATOM 0 HG2 GLU A 33 3.518 -2.431 -17.295 1.00 0.00 H new ATOM 0 HG3 GLU A 33 2.095 -3.433 -17.498 1.00 0.00 H new ATOM 470 N GLN A 34 -0.935 -0.624 -15.978 1.00 0.00 N ATOM 471 CA GLN A 34 -2.221 0.128 -15.927 1.00 0.00 C ATOM 472 C GLN A 34 -2.957 -0.200 -14.623 1.00 0.00 C ATOM 473 O GLN A 34 -4.127 -0.534 -14.621 1.00 0.00 O ATOM 474 CB GLN A 34 -3.093 -0.262 -17.128 1.00 0.00 C ATOM 475 CG GLN A 34 -2.415 0.190 -18.426 1.00 0.00 C ATOM 476 CD GLN A 34 -3.362 -0.039 -19.606 1.00 0.00 C ATOM 477 OE1 GLN A 34 -4.045 0.868 -20.038 1.00 0.00 O ATOM 478 NE2 GLN A 34 -3.432 -1.223 -20.150 1.00 0.00 N ATOM 0 H GLN A 34 -0.968 -1.560 -15.573 1.00 0.00 H new ATOM 0 HA GLN A 34 -2.017 1.198 -15.964 1.00 0.00 H new ATOM 0 HB2 GLN A 34 -3.247 -1.341 -17.143 1.00 0.00 H new ATOM 0 HB3 GLN A 34 -4.077 0.199 -17.040 1.00 0.00 H new ATOM 0 HG2 GLN A 34 -2.148 1.245 -18.360 1.00 0.00 H new ATOM 0 HG3 GLN A 34 -1.489 -0.365 -18.577 1.00 0.00 H new ATOM 0 HE21 GLN A 34 -2.859 -1.985 -19.788 1.00 0.00 H new ATOM 0 HE22 GLN A 34 -4.060 -1.386 -20.937 1.00 0.00 H new ATOM 487 N CYS A 35 -2.278 -0.090 -13.511 1.00 0.00 N ATOM 488 CA CYS A 35 -2.922 -0.373 -12.192 1.00 0.00 C ATOM 489 C CYS A 35 -2.466 0.682 -11.184 1.00 0.00 C ATOM 490 O CYS A 35 -3.021 0.803 -10.113 1.00 0.00 O ATOM 491 CB CYS A 35 -2.513 -1.761 -11.692 1.00 0.00 C ATOM 492 SG CYS A 35 -3.462 -3.036 -12.563 1.00 0.00 S ATOM 0 H CYS A 35 -1.297 0.186 -13.459 1.00 0.00 H new ATOM 0 HA CYS A 35 -4.006 -0.343 -12.305 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -1.446 -1.915 -11.854 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -2.687 -1.836 -10.619 1.00 0.00 H new ATOM 0 HG CYS A 35 -2.732 -4.103 -12.700 1.00 0.00 H new ATOM 497 N PHE A 36 -1.460 1.448 -11.535 1.00 0.00 N ATOM 498 CA PHE A 36 -0.945 2.518 -10.625 1.00 0.00 C ATOM 499 C PHE A 36 -2.131 3.238 -9.960 1.00 0.00 C ATOM 500 O PHE A 36 -3.109 3.551 -10.611 1.00 0.00 O ATOM 501 CB PHE A 36 -0.159 3.528 -11.466 1.00 0.00 C ATOM 502 CG PHE A 36 1.237 3.014 -11.777 1.00 0.00 C ATOM 503 CD1 PHE A 36 1.480 1.644 -11.956 1.00 0.00 C ATOM 504 CD2 PHE A 36 2.292 3.925 -11.894 1.00 0.00 C ATOM 505 CE1 PHE A 36 2.776 1.195 -12.250 1.00 0.00 C ATOM 506 CE2 PHE A 36 3.584 3.474 -12.185 1.00 0.00 C ATOM 507 CZ PHE A 36 3.826 2.110 -12.362 1.00 0.00 C ATOM 0 H PHE A 36 -0.968 1.375 -12.426 1.00 0.00 H new ATOM 0 HA PHE A 36 -0.307 2.081 -9.857 1.00 0.00 H new ATOM 0 HB2 PHE A 36 -0.693 3.725 -12.396 1.00 0.00 H new ATOM 0 HB3 PHE A 36 -0.090 4.475 -10.931 1.00 0.00 H new ATOM 0 HD1 PHE A 36 0.670 0.935 -11.868 1.00 0.00 H new ATOM 0 HD2 PHE A 36 2.108 4.981 -11.759 1.00 0.00 H new ATOM 0 HE1 PHE A 36 2.963 0.140 -12.390 1.00 0.00 H new ATOM 0 HE2 PHE A 36 4.395 4.182 -12.273 1.00 0.00 H new ATOM 0 HZ PHE A 36 4.824 1.763 -12.585 1.00 0.00 H new ATOM 517 N VAL A 37 -2.061 3.500 -8.676 1.00 0.00 N ATOM 518 CA VAL A 37 -3.205 4.194 -7.997 1.00 0.00 C ATOM 519 C VAL A 37 -2.709 5.118 -6.884 1.00 0.00 C ATOM 520 O VAL A 37 -1.574 5.050 -6.451 1.00 0.00 O ATOM 521 CB VAL A 37 -4.157 3.167 -7.367 1.00 0.00 C ATOM 522 CG1 VAL A 37 -5.392 2.995 -8.253 1.00 0.00 C ATOM 523 CG2 VAL A 37 -3.450 1.817 -7.206 1.00 0.00 C ATOM 0 H VAL A 37 -1.272 3.267 -8.074 1.00 0.00 H new ATOM 0 HA VAL A 37 -3.723 4.779 -8.757 1.00 0.00 H new ATOM 0 HB VAL A 37 -4.461 3.528 -6.384 1.00 0.00 H new ATOM 0 HG11 VAL A 37 -6.065 2.265 -7.802 1.00 0.00 H new ATOM 0 HG12 VAL A 37 -5.906 3.951 -8.350 1.00 0.00 H new ATOM 0 HG13 VAL A 37 -5.086 2.646 -9.239 1.00 0.00 H new ATOM 0 HG21 VAL A 37 -4.136 1.098 -6.758 1.00 0.00 H new ATOM 0 HG22 VAL A 37 -3.131 1.454 -8.183 1.00 0.00 H new ATOM 0 HG23 VAL A 37 -2.579 1.937 -6.562 1.00 0.00 H new ATOM 533 N CYS A 38 -3.580 5.969 -6.406 1.00 0.00 N ATOM 534 CA CYS A 38 -3.215 6.903 -5.299 1.00 0.00 C ATOM 535 C CYS A 38 -3.541 6.236 -3.956 1.00 0.00 C ATOM 536 O CYS A 38 -4.644 5.786 -3.729 1.00 0.00 O ATOM 537 CB CYS A 38 -4.030 8.189 -5.439 1.00 0.00 C ATOM 538 SG CYS A 38 -3.467 9.419 -4.233 1.00 0.00 S ATOM 0 H CYS A 38 -4.540 6.057 -6.740 1.00 0.00 H new ATOM 0 HA CYS A 38 -2.152 7.138 -5.345 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -3.927 8.585 -6.449 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -5.088 7.976 -5.286 1.00 0.00 H new ATOM 0 HG CYS A 38 -3.997 10.573 -4.510 1.00 0.00 H new ATOM 543 N ALA A 39 -2.588 6.162 -3.068 1.00 0.00 N ATOM 544 CA ALA A 39 -2.838 5.517 -1.742 1.00 0.00 C ATOM 545 C ALA A 39 -3.959 6.251 -0.997 1.00 0.00 C ATOM 546 O ALA A 39 -4.450 5.780 0.012 1.00 0.00 O ATOM 547 CB ALA A 39 -1.559 5.569 -0.902 1.00 0.00 C ATOM 0 H ALA A 39 -1.643 6.521 -3.202 1.00 0.00 H new ATOM 0 HA ALA A 39 -3.136 4.481 -1.904 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -1.739 5.099 0.065 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -0.761 5.037 -1.421 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -1.265 6.608 -0.752 1.00 0.00 H new ATOM 553 N GLN A 40 -4.360 7.402 -1.474 1.00 0.00 N ATOM 554 CA GLN A 40 -5.440 8.165 -0.781 1.00 0.00 C ATOM 555 C GLN A 40 -6.725 8.135 -1.615 1.00 0.00 C ATOM 556 O GLN A 40 -7.727 7.582 -1.201 1.00 0.00 O ATOM 557 CB GLN A 40 -4.989 9.617 -0.586 1.00 0.00 C ATOM 558 CG GLN A 40 -3.553 9.641 -0.048 1.00 0.00 C ATOM 559 CD GLN A 40 -3.448 10.634 1.111 1.00 0.00 C ATOM 560 OE1 GLN A 40 -4.238 10.599 2.033 1.00 0.00 O ATOM 561 NE2 GLN A 40 -2.497 11.525 1.103 1.00 0.00 N ATOM 0 H GLN A 40 -3.986 7.846 -2.313 1.00 0.00 H new ATOM 0 HA GLN A 40 -5.637 7.707 0.188 1.00 0.00 H new ATOM 0 HB2 GLN A 40 -5.043 10.155 -1.532 1.00 0.00 H new ATOM 0 HB3 GLN A 40 -5.657 10.126 0.109 1.00 0.00 H new ATOM 0 HG2 GLN A 40 -3.264 8.645 0.288 1.00 0.00 H new ATOM 0 HG3 GLN A 40 -2.862 9.922 -0.843 1.00 0.00 H new ATOM 0 HE21 GLN A 40 -1.833 11.555 0.329 1.00 0.00 H new ATOM 0 HE22 GLN A 40 -2.417 12.192 1.870 1.00 0.00 H new ATOM 570 N CYS A 41 -6.710 8.731 -2.779 1.00 0.00 N ATOM 571 CA CYS A 41 -7.937 8.743 -3.631 1.00 0.00 C ATOM 572 C CYS A 41 -8.025 7.451 -4.449 1.00 0.00 C ATOM 573 O CYS A 41 -8.999 7.210 -5.134 1.00 0.00 O ATOM 574 CB CYS A 41 -7.886 9.945 -4.579 1.00 0.00 C ATOM 575 SG CYS A 41 -6.720 9.610 -5.924 1.00 0.00 S ATOM 0 H CYS A 41 -5.902 9.210 -3.176 1.00 0.00 H new ATOM 0 HA CYS A 41 -8.815 8.817 -2.989 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -8.878 10.143 -4.985 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -7.581 10.838 -4.034 1.00 0.00 H new ATOM 0 HG CYS A 41 -5.869 10.588 -6.014 1.00 0.00 H new ATOM 580 N PHE A 42 -7.012 6.622 -4.385 1.00 0.00 N ATOM 581 CA PHE A 42 -7.029 5.345 -5.163 1.00 0.00 C ATOM 582 C PHE A 42 -7.283 5.651 -6.640 1.00 0.00 C ATOM 583 O PHE A 42 -7.785 4.828 -7.381 1.00 0.00 O ATOM 584 CB PHE A 42 -8.127 4.423 -4.624 1.00 0.00 C ATOM 585 CG PHE A 42 -7.955 4.261 -3.131 1.00 0.00 C ATOM 586 CD1 PHE A 42 -6.861 3.546 -2.626 1.00 0.00 C ATOM 587 CD2 PHE A 42 -8.884 4.829 -2.251 1.00 0.00 C ATOM 588 CE1 PHE A 42 -6.698 3.398 -1.244 1.00 0.00 C ATOM 589 CE2 PHE A 42 -8.721 4.682 -0.869 1.00 0.00 C ATOM 590 CZ PHE A 42 -7.628 3.967 -0.365 1.00 0.00 C ATOM 0 H PHE A 42 -6.173 6.775 -3.826 1.00 0.00 H new ATOM 0 HA PHE A 42 -6.066 4.845 -5.060 1.00 0.00 H new ATOM 0 HB2 PHE A 42 -9.109 4.840 -4.845 1.00 0.00 H new ATOM 0 HB3 PHE A 42 -8.075 3.451 -5.115 1.00 0.00 H new ATOM 0 HD1 PHE A 42 -6.143 3.109 -3.304 1.00 0.00 H new ATOM 0 HD2 PHE A 42 -9.727 5.381 -2.639 1.00 0.00 H new ATOM 0 HE1 PHE A 42 -5.855 2.845 -0.855 1.00 0.00 H new ATOM 0 HE2 PHE A 42 -9.438 5.120 -0.191 1.00 0.00 H new ATOM 0 HZ PHE A 42 -7.502 3.854 0.702 1.00 0.00 H new ATOM 600 N GLN A 43 -6.927 6.833 -7.070 1.00 0.00 N ATOM 601 CA GLN A 43 -7.130 7.208 -8.495 1.00 0.00 C ATOM 602 C GLN A 43 -6.323 6.257 -9.373 1.00 0.00 C ATOM 603 O GLN A 43 -5.108 6.256 -9.333 1.00 0.00 O ATOM 604 CB GLN A 43 -6.648 8.652 -8.718 1.00 0.00 C ATOM 605 CG GLN A 43 -6.438 8.927 -10.216 1.00 0.00 C ATOM 606 CD GLN A 43 -7.768 8.773 -10.960 1.00 0.00 C ATOM 607 OE1 GLN A 43 -8.154 7.679 -11.320 1.00 0.00 O ATOM 608 NE2 GLN A 43 -8.489 9.831 -11.204 1.00 0.00 N ATOM 0 H GLN A 43 -6.502 7.557 -6.490 1.00 0.00 H new ATOM 0 HA GLN A 43 -8.187 7.140 -8.751 1.00 0.00 H new ATOM 0 HB2 GLN A 43 -7.379 9.352 -8.313 1.00 0.00 H new ATOM 0 HB3 GLN A 43 -5.716 8.817 -8.178 1.00 0.00 H new ATOM 0 HG2 GLN A 43 -6.044 9.933 -10.359 1.00 0.00 H new ATOM 0 HG3 GLN A 43 -5.700 8.235 -10.623 1.00 0.00 H new ATOM 0 HE21 GLN A 43 -8.165 10.750 -10.902 1.00 0.00 H new ATOM 0 HE22 GLN A 43 -9.377 9.740 -11.697 1.00 0.00 H new ATOM 617 N GLN A 44 -6.988 5.457 -10.166 1.00 0.00 N ATOM 618 CA GLN A 44 -6.256 4.513 -11.059 1.00 0.00 C ATOM 619 C GLN A 44 -5.791 5.294 -12.285 1.00 0.00 C ATOM 620 O GLN A 44 -6.495 6.150 -12.784 1.00 0.00 O ATOM 621 CB GLN A 44 -7.175 3.360 -11.489 1.00 0.00 C ATOM 622 CG GLN A 44 -8.322 3.195 -10.487 1.00 0.00 C ATOM 623 CD GLN A 44 -9.034 1.863 -10.738 1.00 0.00 C ATOM 624 OE1 GLN A 44 -9.121 1.031 -9.857 1.00 0.00 O ATOM 625 NE2 GLN A 44 -9.550 1.625 -11.912 1.00 0.00 N ATOM 0 H GLN A 44 -8.005 5.417 -10.233 1.00 0.00 H new ATOM 0 HA GLN A 44 -5.403 4.085 -10.532 1.00 0.00 H new ATOM 0 HB2 GLN A 44 -7.576 3.557 -12.483 1.00 0.00 H new ATOM 0 HB3 GLN A 44 -6.603 2.434 -11.554 1.00 0.00 H new ATOM 0 HG2 GLN A 44 -7.936 3.226 -9.468 1.00 0.00 H new ATOM 0 HG3 GLN A 44 -9.027 4.020 -10.586 1.00 0.00 H new ATOM 0 HE21 GLN A 44 -9.477 2.323 -12.652 1.00 0.00 H new ATOM 0 HE22 GLN A 44 -10.026 0.741 -12.090 1.00 0.00 H new ATOM 634 N PHE A 45 -4.608 5.030 -12.761 1.00 0.00 N ATOM 635 CA PHE A 45 -4.102 5.791 -13.935 1.00 0.00 C ATOM 636 C PHE A 45 -3.222 4.881 -14.803 1.00 0.00 C ATOM 637 O PHE A 45 -2.198 4.406 -14.349 1.00 0.00 O ATOM 638 CB PHE A 45 -3.284 6.977 -13.411 1.00 0.00 C ATOM 639 CG PHE A 45 -2.618 7.710 -14.551 1.00 0.00 C ATOM 640 CD1 PHE A 45 -3.366 8.148 -15.650 1.00 0.00 C ATOM 641 CD2 PHE A 45 -1.243 7.946 -14.504 1.00 0.00 C ATOM 642 CE1 PHE A 45 -2.736 8.823 -16.702 1.00 0.00 C ATOM 643 CE2 PHE A 45 -0.610 8.620 -15.556 1.00 0.00 C ATOM 644 CZ PHE A 45 -1.356 9.058 -16.655 1.00 0.00 C ATOM 0 H PHE A 45 -3.972 4.324 -12.390 1.00 0.00 H new ATOM 0 HA PHE A 45 -4.931 6.149 -14.546 1.00 0.00 H new ATOM 0 HB2 PHE A 45 -3.934 7.660 -12.863 1.00 0.00 H new ATOM 0 HB3 PHE A 45 -2.529 6.623 -12.709 1.00 0.00 H new ATOM 0 HD1 PHE A 45 -4.430 7.965 -15.686 1.00 0.00 H new ATOM 0 HD2 PHE A 45 -0.667 7.608 -13.655 1.00 0.00 H new ATOM 0 HE1 PHE A 45 -3.313 9.162 -17.549 1.00 0.00 H new ATOM 0 HE2 PHE A 45 0.454 8.801 -15.519 1.00 0.00 H new ATOM 0 HZ PHE A 45 -0.868 9.577 -17.467 1.00 0.00 H new ATOM 654 N PRO A 46 -3.644 4.665 -16.034 1.00 0.00 N ATOM 655 CA PRO A 46 -2.895 3.818 -16.983 1.00 0.00 C ATOM 656 C PRO A 46 -1.504 4.409 -17.236 1.00 0.00 C ATOM 657 O PRO A 46 -1.035 5.247 -16.491 1.00 0.00 O ATOM 658 CB PRO A 46 -3.735 3.824 -18.268 1.00 0.00 C ATOM 659 CG PRO A 46 -4.979 4.713 -18.014 1.00 0.00 C ATOM 660 CD PRO A 46 -4.894 5.236 -16.572 1.00 0.00 C ATOM 0 HA PRO A 46 -2.741 2.807 -16.606 1.00 0.00 H new ATOM 0 HB2 PRO A 46 -3.152 4.211 -19.104 1.00 0.00 H new ATOM 0 HB3 PRO A 46 -4.037 2.811 -18.532 1.00 0.00 H new ATOM 0 HG2 PRO A 46 -5.007 5.543 -18.720 1.00 0.00 H new ATOM 0 HG3 PRO A 46 -5.895 4.140 -18.159 1.00 0.00 H new ATOM 0 HD2 PRO A 46 -4.873 6.326 -16.547 1.00 0.00 H new ATOM 0 HD3 PRO A 46 -5.757 4.920 -15.986 1.00 0.00 H new ATOM 668 N GLU A 47 -0.838 3.972 -18.278 1.00 0.00 N ATOM 669 CA GLU A 47 0.530 4.495 -18.585 1.00 0.00 C ATOM 670 C GLU A 47 1.534 3.900 -17.593 1.00 0.00 C ATOM 671 O GLU A 47 2.619 3.497 -17.962 1.00 0.00 O ATOM 672 CB GLU A 47 0.544 6.027 -18.479 1.00 0.00 C ATOM 673 CG GLU A 47 1.703 6.591 -19.306 1.00 0.00 C ATOM 674 CD GLU A 47 1.823 8.097 -19.050 1.00 0.00 C ATOM 675 OE1 GLU A 47 2.338 8.461 -18.005 1.00 0.00 O ATOM 676 OE2 GLU A 47 1.397 8.859 -19.902 1.00 0.00 O ATOM 0 H GLU A 47 -1.186 3.271 -18.932 1.00 0.00 H new ATOM 0 HA GLU A 47 0.805 4.209 -19.600 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -0.402 6.434 -18.836 1.00 0.00 H new ATOM 0 HB3 GLU A 47 0.648 6.328 -17.437 1.00 0.00 H new ATOM 0 HG2 GLU A 47 2.633 6.090 -19.038 1.00 0.00 H new ATOM 0 HG3 GLU A 47 1.533 6.403 -20.366 1.00 0.00 H new ATOM 683 N GLY A 48 1.175 3.842 -16.336 1.00 0.00 N ATOM 684 CA GLY A 48 2.097 3.272 -15.314 1.00 0.00 C ATOM 685 C GLY A 48 3.152 4.312 -14.933 1.00 0.00 C ATOM 686 O GLY A 48 4.338 4.054 -14.999 1.00 0.00 O ATOM 0 H GLY A 48 0.278 4.167 -15.974 1.00 0.00 H new ATOM 0 HA2 GLY A 48 1.534 2.970 -14.431 1.00 0.00 H new ATOM 0 HA3 GLY A 48 2.580 2.377 -15.705 1.00 0.00 H new ATOM 690 N LEU A 49 2.730 5.485 -14.532 1.00 0.00 N ATOM 691 CA LEU A 49 3.711 6.538 -14.146 1.00 0.00 C ATOM 692 C LEU A 49 2.995 7.670 -13.405 1.00 0.00 C ATOM 693 O LEU A 49 1.993 8.191 -13.854 1.00 0.00 O ATOM 694 CB LEU A 49 4.377 7.088 -15.414 1.00 0.00 C ATOM 695 CG LEU A 49 5.612 7.930 -15.064 1.00 0.00 C ATOM 696 CD1 LEU A 49 5.183 9.291 -14.506 1.00 0.00 C ATOM 697 CD2 LEU A 49 6.474 7.198 -14.027 1.00 0.00 C ATOM 0 H LEU A 49 1.750 5.756 -14.456 1.00 0.00 H new ATOM 0 HA LEU A 49 4.468 6.110 -13.488 1.00 0.00 H new ATOM 0 HB2 LEU A 49 4.667 6.263 -16.064 1.00 0.00 H new ATOM 0 HB3 LEU A 49 3.663 7.696 -15.970 1.00 0.00 H new ATOM 0 HG LEU A 49 6.196 8.083 -15.971 1.00 0.00 H new ATOM 0 HD11 LEU A 49 6.068 9.879 -14.261 1.00 0.00 H new ATOM 0 HD12 LEU A 49 4.591 9.820 -15.253 1.00 0.00 H new ATOM 0 HD13 LEU A 49 4.585 9.143 -13.606 1.00 0.00 H new ATOM 0 HD21 LEU A 49 7.347 7.804 -13.786 1.00 0.00 H new ATOM 0 HD22 LEU A 49 5.890 7.028 -13.123 1.00 0.00 H new ATOM 0 HD23 LEU A 49 6.798 6.240 -14.434 1.00 0.00 H new ATOM 709 N PHE A 50 3.524 8.054 -12.276 1.00 0.00 N ATOM 710 CA PHE A 50 2.923 9.158 -11.472 1.00 0.00 C ATOM 711 C PHE A 50 3.823 9.432 -10.256 1.00 0.00 C ATOM 712 O PHE A 50 4.851 10.069 -10.383 1.00 0.00 O ATOM 713 CB PHE A 50 1.484 8.806 -11.036 1.00 0.00 C ATOM 714 CG PHE A 50 1.406 7.489 -10.272 1.00 0.00 C ATOM 715 CD1 PHE A 50 2.525 6.653 -10.139 1.00 0.00 C ATOM 716 CD2 PHE A 50 0.189 7.107 -9.691 1.00 0.00 C ATOM 717 CE1 PHE A 50 2.422 5.456 -9.433 1.00 0.00 C ATOM 718 CE2 PHE A 50 0.091 5.906 -8.982 1.00 0.00 C ATOM 719 CZ PHE A 50 1.208 5.081 -8.853 1.00 0.00 C ATOM 0 H PHE A 50 4.363 7.642 -11.869 1.00 0.00 H new ATOM 0 HA PHE A 50 2.859 10.059 -12.082 1.00 0.00 H new ATOM 0 HB2 PHE A 50 1.092 9.608 -10.410 1.00 0.00 H new ATOM 0 HB3 PHE A 50 0.846 8.748 -11.918 1.00 0.00 H new ATOM 0 HD1 PHE A 50 3.467 6.937 -10.584 1.00 0.00 H new ATOM 0 HD2 PHE A 50 -0.678 7.744 -9.792 1.00 0.00 H new ATOM 0 HE1 PHE A 50 3.285 4.815 -9.334 1.00 0.00 H new ATOM 0 HE2 PHE A 50 -0.849 5.617 -8.535 1.00 0.00 H new ATOM 0 HZ PHE A 50 1.134 4.153 -8.305 1.00 0.00 H new ATOM 729 N TYR A 51 3.468 8.959 -9.086 1.00 0.00 N ATOM 730 CA TYR A 51 4.332 9.205 -7.897 1.00 0.00 C ATOM 731 C TYR A 51 4.178 8.064 -6.880 1.00 0.00 C ATOM 732 O TYR A 51 3.939 8.292 -5.708 1.00 0.00 O ATOM 733 CB TYR A 51 3.944 10.544 -7.256 1.00 0.00 C ATOM 734 CG TYR A 51 4.983 11.582 -7.610 1.00 0.00 C ATOM 735 CD1 TYR A 51 6.261 11.509 -7.043 1.00 0.00 C ATOM 736 CD2 TYR A 51 4.671 12.612 -8.506 1.00 0.00 C ATOM 737 CE1 TYR A 51 7.226 12.466 -7.370 1.00 0.00 C ATOM 738 CE2 TYR A 51 5.637 13.571 -8.832 1.00 0.00 C ATOM 739 CZ TYR A 51 6.915 13.498 -8.264 1.00 0.00 C ATOM 740 OH TYR A 51 7.868 14.443 -8.587 1.00 0.00 O ATOM 0 H TYR A 51 2.623 8.417 -8.907 1.00 0.00 H new ATOM 0 HA TYR A 51 5.375 9.244 -8.212 1.00 0.00 H new ATOM 0 HB2 TYR A 51 2.962 10.859 -7.609 1.00 0.00 H new ATOM 0 HB3 TYR A 51 3.874 10.436 -6.174 1.00 0.00 H new ATOM 0 HD1 TYR A 51 6.501 10.714 -6.353 1.00 0.00 H new ATOM 0 HD2 TYR A 51 3.686 12.666 -8.945 1.00 0.00 H new ATOM 0 HE1 TYR A 51 8.212 12.409 -6.933 1.00 0.00 H new ATOM 0 HE2 TYR A 51 5.397 14.367 -9.521 1.00 0.00 H new ATOM 0 HH TYR A 51 7.488 15.087 -9.221 1.00 0.00 H new ATOM 750 N GLU A 52 4.330 6.836 -7.311 1.00 0.00 N ATOM 751 CA GLU A 52 4.207 5.693 -6.350 1.00 0.00 C ATOM 752 C GLU A 52 5.413 5.702 -5.400 1.00 0.00 C ATOM 753 O GLU A 52 6.508 6.065 -5.783 1.00 0.00 O ATOM 754 CB GLU A 52 4.155 4.354 -7.103 1.00 0.00 C ATOM 755 CG GLU A 52 5.268 4.292 -8.162 1.00 0.00 C ATOM 756 CD GLU A 52 5.014 3.131 -9.138 1.00 0.00 C ATOM 757 OE1 GLU A 52 4.016 2.444 -8.981 1.00 0.00 O ATOM 758 OE2 GLU A 52 5.824 2.954 -10.032 1.00 0.00 O ATOM 0 H GLU A 52 4.532 6.576 -8.276 1.00 0.00 H new ATOM 0 HA GLU A 52 3.283 5.806 -5.782 1.00 0.00 H new ATOM 0 HB2 GLU A 52 4.267 3.529 -6.399 1.00 0.00 H new ATOM 0 HB3 GLU A 52 3.182 4.235 -7.581 1.00 0.00 H new ATOM 0 HG2 GLU A 52 5.311 5.233 -8.710 1.00 0.00 H new ATOM 0 HG3 GLU A 52 6.235 4.162 -7.676 1.00 0.00 H new ATOM 765 N PHE A 53 5.221 5.309 -4.164 1.00 0.00 N ATOM 766 CA PHE A 53 6.356 5.300 -3.192 1.00 0.00 C ATOM 767 C PHE A 53 6.300 4.024 -2.340 1.00 0.00 C ATOM 768 O PHE A 53 5.421 3.198 -2.494 1.00 0.00 O ATOM 769 CB PHE A 53 6.269 6.535 -2.287 1.00 0.00 C ATOM 770 CG PHE A 53 7.616 7.219 -2.235 1.00 0.00 C ATOM 771 CD1 PHE A 53 7.972 8.143 -3.227 1.00 0.00 C ATOM 772 CD2 PHE A 53 8.510 6.926 -1.197 1.00 0.00 C ATOM 773 CE1 PHE A 53 9.220 8.774 -3.178 1.00 0.00 C ATOM 774 CE2 PHE A 53 9.758 7.559 -1.151 1.00 0.00 C ATOM 775 CZ PHE A 53 10.113 8.482 -2.142 1.00 0.00 C ATOM 0 H PHE A 53 4.327 4.994 -3.787 1.00 0.00 H new ATOM 0 HA PHE A 53 7.299 5.322 -3.739 1.00 0.00 H new ATOM 0 HB2 PHE A 53 5.514 7.224 -2.666 1.00 0.00 H new ATOM 0 HB3 PHE A 53 5.959 6.243 -1.284 1.00 0.00 H new ATOM 0 HD1 PHE A 53 7.284 8.368 -4.028 1.00 0.00 H new ATOM 0 HD2 PHE A 53 8.237 6.213 -0.433 1.00 0.00 H new ATOM 0 HE1 PHE A 53 9.494 9.487 -3.941 1.00 0.00 H new ATOM 0 HE2 PHE A 53 10.447 7.335 -0.350 1.00 0.00 H new ATOM 0 HZ PHE A 53 11.077 8.969 -2.106 1.00 0.00 H new ATOM 785 N GLU A 54 7.244 3.857 -1.448 1.00 0.00 N ATOM 786 CA GLU A 54 7.274 2.636 -0.589 1.00 0.00 C ATOM 787 C GLU A 54 6.091 2.641 0.380 1.00 0.00 C ATOM 788 O GLU A 54 6.009 3.460 1.276 1.00 0.00 O ATOM 789 CB GLU A 54 8.588 2.610 0.205 1.00 0.00 C ATOM 790 CG GLU A 54 8.564 1.465 1.227 1.00 0.00 C ATOM 791 CD GLU A 54 8.535 0.120 0.498 1.00 0.00 C ATOM 792 OE1 GLU A 54 7.451 -0.325 0.153 1.00 0.00 O ATOM 793 OE2 GLU A 54 9.597 -0.446 0.298 1.00 0.00 O ATOM 0 H GLU A 54 8.000 4.520 -1.278 1.00 0.00 H new ATOM 0 HA GLU A 54 7.206 1.751 -1.222 1.00 0.00 H new ATOM 0 HB2 GLU A 54 9.430 2.483 -0.475 1.00 0.00 H new ATOM 0 HB3 GLU A 54 8.732 3.562 0.717 1.00 0.00 H new ATOM 0 HG2 GLU A 54 9.442 1.521 1.871 1.00 0.00 H new ATOM 0 HG3 GLU A 54 7.690 1.559 1.871 1.00 0.00 H new ATOM 800 N GLY A 55 5.178 1.718 0.212 1.00 0.00 N ATOM 801 CA GLY A 55 4.001 1.644 1.125 1.00 0.00 C ATOM 802 C GLY A 55 3.157 2.914 1.008 1.00 0.00 C ATOM 803 O GLY A 55 2.206 3.104 1.742 1.00 0.00 O ATOM 0 H GLY A 55 5.199 1.010 -0.522 1.00 0.00 H new ATOM 0 HA2 GLY A 55 3.395 0.772 0.878 1.00 0.00 H new ATOM 0 HA3 GLY A 55 4.338 1.517 2.154 1.00 0.00 H new ATOM 807 N ARG A 56 3.497 3.787 0.095 1.00 0.00 N ATOM 808 CA ARG A 56 2.715 5.047 -0.064 1.00 0.00 C ATOM 809 C ARG A 56 2.708 5.456 -1.537 1.00 0.00 C ATOM 810 O ARG A 56 3.566 6.182 -1.994 1.00 0.00 O ATOM 811 CB ARG A 56 3.355 6.159 0.774 1.00 0.00 C ATOM 812 CG ARG A 56 3.351 5.763 2.254 1.00 0.00 C ATOM 813 CD ARG A 56 3.822 6.947 3.103 1.00 0.00 C ATOM 814 NE ARG A 56 4.853 6.492 4.093 1.00 0.00 N ATOM 815 CZ ARG A 56 4.680 5.409 4.810 1.00 0.00 C ATOM 816 NH1 ARG A 56 3.557 4.745 4.759 1.00 0.00 N ATOM 817 NH2 ARG A 56 5.630 5.006 5.608 1.00 0.00 N ATOM 0 H ARG A 56 4.283 3.681 -0.547 1.00 0.00 H new ATOM 0 HA ARG A 56 1.692 4.885 0.275 1.00 0.00 H new ATOM 0 HB2 ARG A 56 4.377 6.337 0.439 1.00 0.00 H new ATOM 0 HB3 ARG A 56 2.807 7.091 0.636 1.00 0.00 H new ATOM 0 HG2 ARG A 56 2.349 5.461 2.557 1.00 0.00 H new ATOM 0 HG3 ARG A 56 4.005 4.905 2.413 1.00 0.00 H new ATOM 0 HD2 ARG A 56 4.240 7.722 2.461 1.00 0.00 H new ATOM 0 HD3 ARG A 56 2.974 7.390 3.626 1.00 0.00 H new ATOM 0 HE ARG A 56 5.707 7.037 4.211 1.00 0.00 H new ATOM 0 HH11 ARG A 56 2.801 5.068 4.156 1.00 0.00 H new ATOM 0 HH12 ARG A 56 3.436 3.903 5.323 1.00 0.00 H new ATOM 0 HH21 ARG A 56 6.501 5.533 5.671 1.00 0.00 H new ATOM 0 HH22 ARG A 56 5.502 4.164 6.169 1.00 0.00 H new ATOM 831 N LYS A 57 1.744 4.994 -2.281 1.00 0.00 N ATOM 832 CA LYS A 57 1.679 5.352 -3.728 1.00 0.00 C ATOM 833 C LYS A 57 0.817 6.604 -3.909 1.00 0.00 C ATOM 834 O LYS A 57 -0.193 6.769 -3.258 1.00 0.00 O ATOM 835 CB LYS A 57 1.081 4.187 -4.528 1.00 0.00 C ATOM 836 CG LYS A 57 0.236 3.306 -3.605 1.00 0.00 C ATOM 837 CD LYS A 57 -0.727 2.458 -4.435 1.00 0.00 C ATOM 838 CE LYS A 57 -2.109 3.111 -4.430 1.00 0.00 C ATOM 839 NZ LYS A 57 -3.016 2.354 -3.521 1.00 0.00 N ATOM 0 H LYS A 57 0.997 4.383 -1.951 1.00 0.00 H new ATOM 0 HA LYS A 57 2.686 5.553 -4.094 1.00 0.00 H new ATOM 0 HB2 LYS A 57 0.467 4.570 -5.343 1.00 0.00 H new ATOM 0 HB3 LYS A 57 1.878 3.597 -4.980 1.00 0.00 H new ATOM 0 HG2 LYS A 57 0.883 2.661 -3.011 1.00 0.00 H new ATOM 0 HG3 LYS A 57 -0.323 3.928 -2.906 1.00 0.00 H new ATOM 0 HD2 LYS A 57 -0.360 2.365 -5.457 1.00 0.00 H new ATOM 0 HD3 LYS A 57 -0.787 1.450 -4.025 1.00 0.00 H new ATOM 0 HE2 LYS A 57 -2.031 4.148 -4.102 1.00 0.00 H new ATOM 0 HE3 LYS A 57 -2.519 3.126 -5.440 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 -3.956 2.799 -3.519 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 -3.099 1.372 -3.853 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 -2.627 2.362 -2.557 1.00 0.00 H new ATOM 853 N TYR A 58 1.218 7.491 -4.783 1.00 0.00 N ATOM 854 CA TYR A 58 0.426 8.739 -5.004 1.00 0.00 C ATOM 855 C TYR A 58 0.359 9.052 -6.496 1.00 0.00 C ATOM 856 O TYR A 58 1.296 8.812 -7.234 1.00 0.00 O ATOM 857 CB TYR A 58 1.107 9.909 -4.291 1.00 0.00 C ATOM 858 CG TYR A 58 1.157 9.644 -2.808 1.00 0.00 C ATOM 859 CD1 TYR A 58 -0.011 9.713 -2.036 1.00 0.00 C ATOM 860 CD2 TYR A 58 2.379 9.330 -2.203 1.00 0.00 C ATOM 861 CE1 TYR A 58 0.047 9.468 -0.659 1.00 0.00 C ATOM 862 CE2 TYR A 58 2.436 9.087 -0.828 1.00 0.00 C ATOM 863 CZ TYR A 58 1.271 9.155 -0.055 1.00 0.00 C ATOM 864 OH TYR A 58 1.327 8.916 1.302 1.00 0.00 O ATOM 0 H TYR A 58 2.059 7.405 -5.353 1.00 0.00 H new ATOM 0 HA TYR A 58 -0.580 8.593 -4.611 1.00 0.00 H new ATOM 0 HB2 TYR A 58 2.116 10.046 -4.679 1.00 0.00 H new ATOM 0 HB3 TYR A 58 0.562 10.833 -4.486 1.00 0.00 H new ATOM 0 HD1 TYR A 58 -0.954 9.955 -2.503 1.00 0.00 H new ATOM 0 HD2 TYR A 58 3.278 9.275 -2.799 1.00 0.00 H new ATOM 0 HE1 TYR A 58 -0.852 9.520 -0.063 1.00 0.00 H new ATOM 0 HE2 TYR A 58 3.380 8.847 -0.361 1.00 0.00 H new ATOM 0 HH TYR A 58 0.475 8.538 1.603 1.00 0.00 H new ATOM 874 N CYS A 59 -0.734 9.608 -6.940 1.00 0.00 N ATOM 875 CA CYS A 59 -0.858 9.967 -8.379 1.00 0.00 C ATOM 876 C CYS A 59 -0.550 11.453 -8.538 1.00 0.00 C ATOM 877 O CYS A 59 -0.188 12.123 -7.588 1.00 0.00 O ATOM 878 CB CYS A 59 -2.281 9.684 -8.870 1.00 0.00 C ATOM 879 SG CYS A 59 -3.475 10.457 -7.750 1.00 0.00 S ATOM 0 H CYS A 59 -1.548 9.829 -6.366 1.00 0.00 H new ATOM 0 HA CYS A 59 -0.159 9.372 -8.967 1.00 0.00 H new ATOM 0 HB2 CYS A 59 -2.412 10.071 -9.880 1.00 0.00 H new ATOM 0 HB3 CYS A 59 -2.454 8.609 -8.916 1.00 0.00 H new ATOM 0 HG CYS A 59 -4.597 10.651 -8.378 1.00 0.00 H new ATOM 884 N GLU A 60 -0.693 11.978 -9.723 1.00 0.00 N ATOM 885 CA GLU A 60 -0.413 13.425 -9.931 1.00 0.00 C ATOM 886 C GLU A 60 -1.370 14.252 -9.064 1.00 0.00 C ATOM 887 O GLU A 60 -1.212 15.445 -8.924 1.00 0.00 O ATOM 888 CB GLU A 60 -0.617 13.779 -11.406 1.00 0.00 C ATOM 889 CG GLU A 60 -0.126 15.208 -11.667 1.00 0.00 C ATOM 890 CD GLU A 60 0.521 15.285 -13.052 1.00 0.00 C ATOM 891 OE1 GLU A 60 -0.199 15.524 -14.008 1.00 0.00 O ATOM 892 OE2 GLU A 60 1.724 15.102 -13.135 1.00 0.00 O ATOM 0 H GLU A 60 -0.991 11.468 -10.555 1.00 0.00 H new ATOM 0 HA GLU A 60 0.617 13.645 -9.649 1.00 0.00 H new ATOM 0 HB2 GLU A 60 -0.073 13.076 -12.037 1.00 0.00 H new ATOM 0 HB3 GLU A 60 -1.671 13.693 -11.668 1.00 0.00 H new ATOM 0 HG2 GLU A 60 -0.960 15.907 -11.605 1.00 0.00 H new ATOM 0 HG3 GLU A 60 0.593 15.501 -10.902 1.00 0.00 H new ATOM 899 N HIS A 61 -2.361 13.621 -8.484 1.00 0.00 N ATOM 900 CA HIS A 61 -3.331 14.370 -7.630 1.00 0.00 C ATOM 901 C HIS A 61 -2.741 14.589 -6.232 1.00 0.00 C ATOM 902 O HIS A 61 -2.499 15.706 -5.817 1.00 0.00 O ATOM 903 CB HIS A 61 -4.647 13.572 -7.527 1.00 0.00 C ATOM 904 CG HIS A 61 -5.174 13.612 -6.112 1.00 0.00 C ATOM 905 ND1 HIS A 61 -5.207 12.489 -5.292 1.00 0.00 N ATOM 906 CD2 HIS A 61 -5.669 14.643 -5.351 1.00 0.00 C ATOM 907 CE1 HIS A 61 -5.702 12.873 -4.101 1.00 0.00 C ATOM 908 NE2 HIS A 61 -6.000 14.174 -4.085 1.00 0.00 N ATOM 0 H HIS A 61 -2.539 12.620 -8.566 1.00 0.00 H new ATOM 0 HA HIS A 61 -3.532 15.342 -8.081 1.00 0.00 H new ATOM 0 HB2 HIS A 61 -5.387 13.988 -8.210 1.00 0.00 H new ATOM 0 HB3 HIS A 61 -4.479 12.539 -7.831 1.00 0.00 H new ATOM 0 HD2 HIS A 61 -5.784 15.663 -5.686 1.00 0.00 H new ATOM 0 HE1 HIS A 61 -5.841 12.209 -3.260 1.00 0.00 H new ATOM 0 HE2 HIS A 61 -6.388 14.710 -3.309 1.00 0.00 H new ATOM 916 N ASP A 62 -2.530 13.535 -5.495 1.00 0.00 N ATOM 917 CA ASP A 62 -1.978 13.688 -4.121 1.00 0.00 C ATOM 918 C ASP A 62 -0.659 14.451 -4.174 1.00 0.00 C ATOM 919 O ASP A 62 -0.363 15.259 -3.313 1.00 0.00 O ATOM 920 CB ASP A 62 -1.738 12.308 -3.514 1.00 0.00 C ATOM 921 CG ASP A 62 -2.293 12.278 -2.090 1.00 0.00 C ATOM 922 OD1 ASP A 62 -3.497 12.145 -1.946 1.00 0.00 O ATOM 923 OD2 ASP A 62 -1.502 12.392 -1.169 1.00 0.00 O ATOM 0 H ASP A 62 -2.716 12.575 -5.785 1.00 0.00 H new ATOM 0 HA ASP A 62 -2.690 14.241 -3.509 1.00 0.00 H new ATOM 0 HB2 ASP A 62 -2.221 11.542 -4.121 1.00 0.00 H new ATOM 0 HB3 ASP A 62 -0.672 12.082 -3.506 1.00 0.00 H new ATOM 928 N PHE A 63 0.140 14.198 -5.172 1.00 0.00 N ATOM 929 CA PHE A 63 1.447 14.896 -5.272 1.00 0.00 C ATOM 930 C PHE A 63 1.245 16.363 -5.667 1.00 0.00 C ATOM 931 O PHE A 63 1.899 17.239 -5.134 1.00 0.00 O ATOM 932 CB PHE A 63 2.332 14.184 -6.297 1.00 0.00 C ATOM 933 CG PHE A 63 3.721 14.036 -5.722 1.00 0.00 C ATOM 934 CD1 PHE A 63 4.007 12.974 -4.854 1.00 0.00 C ATOM 935 CD2 PHE A 63 4.719 14.963 -6.045 1.00 0.00 C ATOM 936 CE1 PHE A 63 5.290 12.838 -4.311 1.00 0.00 C ATOM 937 CE2 PHE A 63 6.003 14.828 -5.502 1.00 0.00 C ATOM 938 CZ PHE A 63 6.288 13.766 -4.635 1.00 0.00 C ATOM 0 H PHE A 63 -0.058 13.537 -5.923 1.00 0.00 H new ATOM 0 HA PHE A 63 1.937 14.871 -4.299 1.00 0.00 H new ATOM 0 HB2 PHE A 63 1.917 13.205 -6.538 1.00 0.00 H new ATOM 0 HB3 PHE A 63 2.367 14.753 -7.226 1.00 0.00 H new ATOM 0 HD1 PHE A 63 3.237 12.260 -4.604 1.00 0.00 H new ATOM 0 HD2 PHE A 63 4.499 15.783 -6.713 1.00 0.00 H new ATOM 0 HE1 PHE A 63 5.510 12.018 -3.643 1.00 0.00 H new ATOM 0 HE2 PHE A 63 6.773 15.543 -5.752 1.00 0.00 H new ATOM 0 HZ PHE A 63 7.278 13.662 -4.216 1.00 0.00 H new ATOM 948 N GLN A 64 0.345 16.659 -6.577 1.00 0.00 N ATOM 949 CA GLN A 64 0.143 18.092 -6.946 1.00 0.00 C ATOM 950 C GLN A 64 -0.524 18.807 -5.771 1.00 0.00 C ATOM 951 O GLN A 64 -0.433 20.010 -5.630 1.00 0.00 O ATOM 952 CB GLN A 64 -0.722 18.219 -8.208 1.00 0.00 C ATOM 953 CG GLN A 64 -2.192 17.934 -7.882 1.00 0.00 C ATOM 954 CD GLN A 64 -3.046 18.155 -9.133 1.00 0.00 C ATOM 955 OE1 GLN A 64 -3.380 17.217 -9.827 1.00 0.00 O ATOM 956 NE2 GLN A 64 -3.417 19.365 -9.450 1.00 0.00 N ATOM 0 H GLN A 64 -0.244 15.986 -7.068 1.00 0.00 H new ATOM 0 HA GLN A 64 1.109 18.549 -7.162 1.00 0.00 H new ATOM 0 HB2 GLN A 64 -0.623 19.222 -8.624 1.00 0.00 H new ATOM 0 HB3 GLN A 64 -0.370 17.522 -8.969 1.00 0.00 H new ATOM 0 HG2 GLN A 64 -2.305 16.909 -7.528 1.00 0.00 H new ATOM 0 HG3 GLN A 64 -2.530 18.588 -7.078 1.00 0.00 H new ATOM 0 HE21 GLN A 64 -3.137 20.154 -8.867 1.00 0.00 H new ATOM 0 HE22 GLN A 64 -3.988 19.522 -10.281 1.00 0.00 H new ATOM 965 N MET A 65 -1.164 18.061 -4.910 1.00 0.00 N ATOM 966 CA MET A 65 -1.810 18.676 -3.719 1.00 0.00 C ATOM 967 C MET A 65 -0.695 19.214 -2.829 1.00 0.00 C ATOM 968 O MET A 65 -0.779 20.302 -2.294 1.00 0.00 O ATOM 969 CB MET A 65 -2.622 17.622 -2.959 1.00 0.00 C ATOM 970 CG MET A 65 -4.057 17.597 -3.491 1.00 0.00 C ATOM 971 SD MET A 65 -5.067 16.516 -2.448 1.00 0.00 S ATOM 972 CE MET A 65 -6.685 17.145 -2.963 1.00 0.00 C ATOM 0 H MET A 65 -1.266 17.049 -4.983 1.00 0.00 H new ATOM 0 HA MET A 65 -2.489 19.475 -4.017 1.00 0.00 H new ATOM 0 HB2 MET A 65 -2.163 16.640 -3.076 1.00 0.00 H new ATOM 0 HB3 MET A 65 -2.623 17.848 -1.893 1.00 0.00 H new ATOM 0 HG2 MET A 65 -4.472 18.605 -3.498 1.00 0.00 H new ATOM 0 HG3 MET A 65 -4.068 17.241 -4.521 1.00 0.00 H new ATOM 0 HE1 MET A 65 -7.470 16.607 -2.432 1.00 0.00 H new ATOM 0 HE2 MET A 65 -6.753 18.208 -2.731 1.00 0.00 H new ATOM 0 HE3 MET A 65 -6.807 16.999 -4.036 1.00 0.00 H new ATOM 982 N LEU A 66 0.370 18.463 -2.701 1.00 0.00 N ATOM 983 CA LEU A 66 1.523 18.935 -1.882 1.00 0.00 C ATOM 984 C LEU A 66 2.166 20.097 -2.635 1.00 0.00 C ATOM 985 O LEU A 66 2.814 20.951 -2.063 1.00 0.00 O ATOM 986 CB LEU A 66 2.558 17.811 -1.724 1.00 0.00 C ATOM 987 CG LEU A 66 1.855 16.459 -1.584 1.00 0.00 C ATOM 988 CD1 LEU A 66 2.893 15.372 -1.290 1.00 0.00 C ATOM 989 CD2 LEU A 66 0.837 16.513 -0.440 1.00 0.00 C ATOM 0 H LEU A 66 0.489 17.545 -3.129 1.00 0.00 H new ATOM 0 HA LEU A 66 1.184 19.238 -0.891 1.00 0.00 H new ATOM 0 HB2 LEU A 66 3.223 17.795 -2.588 1.00 0.00 H new ATOM 0 HB3 LEU A 66 3.178 17.999 -0.848 1.00 0.00 H new ATOM 0 HG LEU A 66 1.336 16.229 -2.514 1.00 0.00 H new ATOM 0 HD11 LEU A 66 2.393 14.409 -1.190 1.00 0.00 H new ATOM 0 HD12 LEU A 66 3.612 15.325 -2.108 1.00 0.00 H new ATOM 0 HD13 LEU A 66 3.414 15.608 -0.362 1.00 0.00 H new ATOM 0 HD21 LEU A 66 0.342 15.546 -0.348 1.00 0.00 H new ATOM 0 HD22 LEU A 66 1.350 16.748 0.493 1.00 0.00 H new ATOM 0 HD23 LEU A 66 0.094 17.283 -0.650 1.00 0.00 H new ATOM 1001 N PHE A 67 1.973 20.115 -3.931 1.00 0.00 N ATOM 1002 CA PHE A 67 2.541 21.192 -4.787 1.00 0.00 C ATOM 1003 C PHE A 67 4.071 21.126 -4.757 1.00 0.00 C ATOM 1004 O PHE A 67 4.717 21.768 -3.952 1.00 0.00 O ATOM 1005 CB PHE A 67 2.065 22.564 -4.292 1.00 0.00 C ATOM 1006 CG PHE A 67 2.259 23.589 -5.386 1.00 0.00 C ATOM 1007 CD1 PHE A 67 1.287 23.743 -6.381 1.00 0.00 C ATOM 1008 CD2 PHE A 67 3.413 24.382 -5.405 1.00 0.00 C ATOM 1009 CE1 PHE A 67 1.468 24.690 -7.396 1.00 0.00 C ATOM 1010 CE2 PHE A 67 3.594 25.330 -6.420 1.00 0.00 C ATOM 1011 CZ PHE A 67 2.621 25.483 -7.415 1.00 0.00 C ATOM 0 H PHE A 67 1.434 19.412 -4.438 1.00 0.00 H new ATOM 0 HA PHE A 67 2.198 21.050 -5.812 1.00 0.00 H new ATOM 0 HB2 PHE A 67 1.014 22.515 -4.007 1.00 0.00 H new ATOM 0 HB3 PHE A 67 2.623 22.856 -3.402 1.00 0.00 H new ATOM 0 HD1 PHE A 67 0.397 23.131 -6.366 1.00 0.00 H new ATOM 0 HD2 PHE A 67 4.163 24.263 -4.637 1.00 0.00 H new ATOM 0 HE1 PHE A 67 0.718 24.809 -8.164 1.00 0.00 H new ATOM 0 HE2 PHE A 67 4.483 25.942 -6.435 1.00 0.00 H new ATOM 0 HZ PHE A 67 2.760 26.214 -8.198 1.00 0.00 H new