USER MOD reduce.3.24.130724 H: found=0, std=0, add=462, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 461 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 9 THR OG1 : rot -82:sc= 0.54 USER MOD Set 1.2: A 12 GLN : amide:sc= 1.12 K(o=1.7,f=-6.2!) USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 THR OG1 : rot -51:sc= 0.45 USER MOD Single : A 18 LYS NZ :NH3+ -175:sc= 0 (180deg=-0.0365) USER MOD Single : A 21 HIS : no HE2:sc= 1.03 K(o=1,f=-3.4!) USER MOD Single : A 23 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 THR OG1 : rot 180:sc= 0 USER MOD Single : A 36 HIS : no HD1:sc= -0.0449 X(o=-0.045,f=0) USER MOD Single : A 39 CYS SG : rot 180:sc= -0.0403 USER MOD Single : A 41 THR OG1 : rot 180:sc= 0.0156 USER MOD Single : A 44 GLN : amide:sc= -1.17 K(o=-1.2,f=-2.7) USER MOD Single : A 46 LYS NZ :NH3+ -175:sc= 0 (180deg=-0.0149) USER MOD Single : A 50 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 51 ASN : amide:sc= -0.33 K(o=-0.33,f=-1.2) USER MOD Single : A 54 MET CE :methyl -175:sc= 0 (180deg=-0.0292) USER MOD Single : A 55 LYS NZ :NH3+ -175:sc= 0 (180deg=-0.0195) USER MOD ----------------------------------------------------------------- ATOM 152 N TYR A 8 -4.122 -3.312 11.512 1.00 0.70 N ATOM 153 CA TYR A 8 -5.022 -3.111 10.379 1.00 0.70 C ATOM 154 C TYR A 8 -5.923 -4.340 10.275 1.00 0.64 C ATOM 155 O TYR A 8 -5.602 -5.374 10.863 1.00 0.71 O ATOM 156 CB TYR A 8 -4.207 -2.938 9.087 1.00 0.78 C ATOM 157 CG TYR A 8 -2.958 -2.086 9.218 1.00 0.74 C ATOM 158 CD1 TYR A 8 -3.049 -0.797 9.779 1.00 2.12 C ATOM 159 CD2 TYR A 8 -1.691 -2.640 8.954 1.00 1.64 C ATOM 160 CE1 TYR A 8 -1.888 -0.121 10.189 1.00 2.04 C ATOM 161 CE2 TYR A 8 -0.527 -1.930 9.299 1.00 1.80 C ATOM 162 CZ TYR A 8 -0.625 -0.686 9.942 1.00 0.88 C ATOM 163 OH TYR A 8 0.507 -0.039 10.337 1.00 1.09 O ATOM 0 HA TYR A 8 -5.624 -2.214 10.523 1.00 0.70 H new ATOM 0 HB2 TYR A 8 -3.918 -3.924 8.724 1.00 0.78 H new ATOM 0 HB3 TYR A 8 -4.851 -2.495 8.327 1.00 0.78 H new ATOM 0 HD1 TYR A 8 -4.015 -0.327 9.894 1.00 2.12 H new ATOM 0 HD2 TYR A 8 -1.613 -3.610 8.486 1.00 1.64 H new ATOM 0 HE1 TYR A 8 -1.966 0.831 10.693 1.00 2.04 H new ATOM 0 HE2 TYR A 8 0.444 -2.343 9.069 1.00 1.80 H new ATOM 0 HH TYR A 8 1.292 -0.571 10.088 1.00 1.09 H new ATOM 173 N THR A 9 -7.027 -4.254 9.529 1.00 0.64 N ATOM 174 CA THR A 9 -7.894 -5.403 9.322 1.00 0.65 C ATOM 175 C THR A 9 -7.324 -6.276 8.205 1.00 0.60 C ATOM 176 O THR A 9 -6.536 -5.819 7.370 1.00 0.54 O ATOM 177 CB THR A 9 -9.335 -4.965 9.014 1.00 0.75 C ATOM 178 OG1 THR A 9 -9.396 -4.256 7.797 1.00 0.88 O ATOM 179 CG2 THR A 9 -9.929 -4.104 10.135 1.00 0.80 C ATOM 0 H THR A 9 -7.336 -3.401 9.062 1.00 0.64 H new ATOM 0 HA THR A 9 -7.931 -5.989 10.240 1.00 0.65 H new ATOM 0 HB THR A 9 -9.927 -5.876 8.934 1.00 0.75 H new ATOM 0 HG1 THR A 9 -9.138 -3.323 7.949 1.00 0.88 H new ATOM 0 HG21 THR A 9 -10.948 -3.818 9.873 1.00 0.80 H new ATOM 0 HG22 THR A 9 -9.939 -4.673 11.064 1.00 0.80 H new ATOM 0 HG23 THR A 9 -9.323 -3.207 10.265 1.00 0.80 H new ATOM 187 N ARG A 10 -7.768 -7.535 8.153 1.00 0.68 N ATOM 188 CA ARG A 10 -7.464 -8.404 7.035 1.00 0.72 C ATOM 189 C ARG A 10 -7.925 -7.750 5.735 1.00 0.72 C ATOM 190 O ARG A 10 -7.206 -7.795 4.748 1.00 0.78 O ATOM 191 CB ARG A 10 -8.126 -9.764 7.263 1.00 0.83 C ATOM 192 CG ARG A 10 -7.556 -10.820 6.311 1.00 0.89 C ATOM 193 CD ARG A 10 -8.140 -12.191 6.655 1.00 2.29 C ATOM 194 NE ARG A 10 -9.560 -12.285 6.271 1.00 3.42 N ATOM 195 CZ ARG A 10 -10.420 -13.210 6.728 1.00 5.04 C ATOM 196 NH1 ARG A 10 -9.994 -14.169 7.558 1.00 5.71 N ATOM 197 NH2 ARG A 10 -11.705 -13.173 6.355 1.00 6.59 N ATOM 0 H ARG A 10 -8.340 -7.967 8.879 1.00 0.68 H new ATOM 0 HA ARG A 10 -6.389 -8.563 6.956 1.00 0.72 H new ATOM 0 HB2 ARG A 10 -7.972 -10.079 8.295 1.00 0.83 H new ATOM 0 HB3 ARG A 10 -9.202 -9.678 7.114 1.00 0.83 H new ATOM 0 HG2 ARG A 10 -7.794 -10.561 5.280 1.00 0.89 H new ATOM 0 HG3 ARG A 10 -6.469 -10.846 6.390 1.00 0.89 H new ATOM 0 HD2 ARG A 10 -7.572 -12.968 6.144 1.00 2.29 H new ATOM 0 HD3 ARG A 10 -8.039 -12.373 7.725 1.00 2.29 H new ATOM 0 HE ARG A 10 -9.916 -11.596 5.609 1.00 3.42 H new ATOM 0 HH11 ARG A 10 -9.015 -14.198 7.844 1.00 5.71 H new ATOM 0 HH12 ARG A 10 -10.648 -14.871 7.905 1.00 5.71 H new ATOM 0 HH21 ARG A 10 -12.032 -12.442 5.723 1.00 6.59 H new ATOM 0 HH22 ARG A 10 -12.357 -13.876 6.703 1.00 6.59 H new ATOM 211 N TYR A 11 -9.107 -7.120 5.735 1.00 0.73 N ATOM 212 CA TYR A 11 -9.620 -6.418 4.563 1.00 0.76 C ATOM 213 C TYR A 11 -8.662 -5.308 4.121 1.00 0.64 C ATOM 214 O TYR A 11 -8.396 -5.141 2.931 1.00 0.72 O ATOM 215 CB TYR A 11 -11.019 -5.855 4.849 1.00 0.86 C ATOM 216 CG TYR A 11 -11.545 -4.967 3.734 1.00 1.06 C ATOM 217 CD1 TYR A 11 -11.733 -5.502 2.445 1.00 1.59 C ATOM 218 CD2 TYR A 11 -11.683 -3.581 3.939 1.00 2.51 C ATOM 219 CE1 TYR A 11 -12.041 -4.656 1.367 1.00 1.73 C ATOM 220 CE2 TYR A 11 -11.990 -2.735 2.859 1.00 2.75 C ATOM 221 CZ TYR A 11 -12.150 -3.271 1.569 1.00 1.68 C ATOM 222 OH TYR A 11 -12.466 -2.457 0.523 1.00 2.03 O ATOM 0 H TYR A 11 -9.727 -7.085 6.544 1.00 0.73 H new ATOM 0 HA TYR A 11 -9.697 -7.132 3.743 1.00 0.76 H new ATOM 0 HB2 TYR A 11 -11.712 -6.682 5.004 1.00 0.86 H new ATOM 0 HB3 TYR A 11 -10.991 -5.284 5.777 1.00 0.86 H new ATOM 0 HD1 TYR A 11 -11.640 -6.566 2.285 1.00 1.59 H new ATOM 0 HD2 TYR A 11 -11.553 -3.167 4.928 1.00 2.51 H new ATOM 0 HE1 TYR A 11 -12.194 -5.071 0.382 1.00 1.73 H new ATOM 0 HE2 TYR A 11 -12.103 -1.673 3.020 1.00 2.75 H new ATOM 0 HH TYR A 11 -12.503 -1.528 0.831 1.00 2.03 H new ATOM 232 N GLN A 12 -8.136 -4.547 5.083 1.00 0.53 N ATOM 233 CA GLN A 12 -7.216 -3.471 4.820 1.00 0.51 C ATOM 234 C GLN A 12 -6.021 -4.017 4.043 1.00 0.44 C ATOM 235 O GLN A 12 -5.740 -3.584 2.924 1.00 0.47 O ATOM 236 CB GLN A 12 -6.777 -2.933 6.184 1.00 0.59 C ATOM 237 CG GLN A 12 -7.042 -1.446 6.400 1.00 1.22 C ATOM 238 CD GLN A 12 -8.203 -1.217 7.362 1.00 2.50 C ATOM 239 OE1 GLN A 12 -8.226 -1.813 8.438 1.00 3.78 O ATOM 240 NE2 GLN A 12 -9.186 -0.400 6.997 1.00 3.08 N ATOM 0 H GLN A 12 -8.348 -4.673 6.073 1.00 0.53 H new ATOM 0 HA GLN A 12 -7.669 -2.678 4.226 1.00 0.51 H new ATOM 0 HB2 GLN A 12 -7.290 -3.496 6.963 1.00 0.59 H new ATOM 0 HB3 GLN A 12 -5.710 -3.119 6.306 1.00 0.59 H new ATOM 0 HG2 GLN A 12 -6.144 -0.969 6.792 1.00 1.22 H new ATOM 0 HG3 GLN A 12 -7.262 -0.972 5.443 1.00 1.22 H new ATOM 0 HE21 GLN A 12 -9.142 0.082 6.099 1.00 3.08 H new ATOM 0 HE22 GLN A 12 -9.984 -0.255 7.615 1.00 3.08 H new ATOM 249 N THR A 13 -5.314 -4.977 4.655 1.00 0.42 N ATOM 250 CA THR A 13 -4.098 -5.472 4.021 1.00 0.42 C ATOM 251 C THR A 13 -4.475 -6.215 2.741 1.00 0.47 C ATOM 252 O THR A 13 -3.760 -6.096 1.760 1.00 0.56 O ATOM 253 CB THR A 13 -3.178 -6.233 5.004 1.00 0.44 C ATOM 254 OG1 THR A 13 -2.062 -5.416 5.325 1.00 0.48 O ATOM 255 CG2 THR A 13 -2.565 -7.521 4.464 1.00 0.50 C ATOM 0 H THR A 13 -5.553 -5.407 5.549 1.00 0.42 H new ATOM 0 HA THR A 13 -3.464 -4.639 3.718 1.00 0.42 H new ATOM 0 HB THR A 13 -3.829 -6.478 5.843 1.00 0.44 H new ATOM 0 HG1 THR A 13 -1.652 -5.083 4.499 1.00 0.48 H new ATOM 0 HG21 THR A 13 -1.938 -7.975 5.231 1.00 0.50 H new ATOM 0 HG22 THR A 13 -3.360 -8.214 4.187 1.00 0.50 H new ATOM 0 HG23 THR A 13 -1.958 -7.295 3.587 1.00 0.50 H new ATOM 263 N LEU A 14 -5.619 -6.906 2.699 1.00 0.54 N ATOM 264 CA LEU A 14 -6.101 -7.576 1.501 1.00 0.64 C ATOM 265 C LEU A 14 -6.106 -6.606 0.321 1.00 0.65 C ATOM 266 O LEU A 14 -5.525 -6.928 -0.712 1.00 0.70 O ATOM 267 CB LEU A 14 -7.488 -8.184 1.762 1.00 0.79 C ATOM 268 CG LEU A 14 -8.168 -8.825 0.546 1.00 1.24 C ATOM 269 CD1 LEU A 14 -7.422 -10.088 0.101 1.00 1.62 C ATOM 270 CD2 LEU A 14 -9.611 -9.183 0.923 1.00 3.07 C ATOM 0 H LEU A 14 -6.236 -7.013 3.504 1.00 0.54 H new ATOM 0 HA LEU A 14 -5.429 -8.395 1.243 1.00 0.64 H new ATOM 0 HB2 LEU A 14 -7.393 -8.938 2.543 1.00 0.79 H new ATOM 0 HB3 LEU A 14 -8.141 -7.402 2.151 1.00 0.79 H new ATOM 0 HG LEU A 14 -8.156 -8.117 -0.283 1.00 1.24 H new ATOM 0 HD11 LEU A 14 -7.925 -10.522 -0.763 1.00 1.62 H new ATOM 0 HD12 LEU A 14 -6.398 -9.830 -0.168 1.00 1.62 H new ATOM 0 HD13 LEU A 14 -7.412 -10.811 0.917 1.00 1.62 H new ATOM 0 HD21 LEU A 14 -10.108 -9.640 0.067 1.00 3.07 H new ATOM 0 HD22 LEU A 14 -9.606 -9.885 1.757 1.00 3.07 H new ATOM 0 HD23 LEU A 14 -10.146 -8.279 1.213 1.00 3.07 H new ATOM 282 N GLU A 15 -6.723 -5.426 0.459 1.00 0.66 N ATOM 283 CA GLU A 15 -6.740 -4.477 -0.648 1.00 0.69 C ATOM 284 C GLU A 15 -5.323 -4.008 -0.994 1.00 0.63 C ATOM 285 O GLU A 15 -4.952 -4.005 -2.167 1.00 0.70 O ATOM 286 CB GLU A 15 -7.692 -3.315 -0.364 1.00 0.81 C ATOM 287 CG GLU A 15 -9.159 -3.749 -0.496 1.00 1.74 C ATOM 288 CD GLU A 15 -9.516 -4.127 -1.930 1.00 2.04 C ATOM 289 OE1 GLU A 15 -9.500 -3.209 -2.777 1.00 2.80 O ATOM 290 OE2 GLU A 15 -9.764 -5.332 -2.158 1.00 2.88 O ATOM 0 H GLU A 15 -7.203 -5.116 1.304 1.00 0.66 H new ATOM 0 HA GLU A 15 -7.125 -4.987 -1.531 1.00 0.69 H new ATOM 0 HB2 GLU A 15 -7.513 -2.933 0.641 1.00 0.81 H new ATOM 0 HB3 GLU A 15 -7.489 -2.498 -1.057 1.00 0.81 H new ATOM 0 HG2 GLU A 15 -9.346 -4.599 0.160 1.00 1.74 H new ATOM 0 HG3 GLU A 15 -9.808 -2.939 -0.162 1.00 1.74 H new ATOM 297 N LEU A 16 -4.504 -3.700 0.016 1.00 0.52 N ATOM 298 CA LEU A 16 -3.103 -3.356 -0.212 1.00 0.49 C ATOM 299 C LEU A 16 -2.343 -4.450 -0.973 1.00 0.55 C ATOM 300 O LEU A 16 -1.568 -4.149 -1.878 1.00 0.61 O ATOM 301 CB LEU A 16 -2.386 -3.042 1.097 1.00 0.44 C ATOM 302 CG LEU A 16 -2.546 -1.642 1.687 1.00 0.48 C ATOM 303 CD1 LEU A 16 -3.714 -0.837 1.132 1.00 0.63 C ATOM 304 CD2 LEU A 16 -2.537 -1.741 3.211 1.00 0.56 C ATOM 0 H LEU A 16 -4.789 -3.683 0.995 1.00 0.52 H new ATOM 0 HA LEU A 16 -3.111 -2.462 -0.836 1.00 0.49 H new ATOM 0 HB2 LEU A 16 -2.726 -3.759 1.844 1.00 0.44 H new ATOM 0 HB3 LEU A 16 -1.321 -3.220 0.945 1.00 0.44 H new ATOM 0 HG LEU A 16 -1.689 -1.051 1.364 1.00 0.48 H new ATOM 0 HD11 LEU A 16 -3.743 0.141 1.613 1.00 0.63 H new ATOM 0 HD12 LEU A 16 -3.589 -0.709 0.057 1.00 0.63 H new ATOM 0 HD13 LEU A 16 -4.647 -1.366 1.329 1.00 0.63 H new ATOM 0 HD21 LEU A 16 -2.651 -0.746 3.641 1.00 0.56 H new ATOM 0 HD22 LEU A 16 -3.361 -2.374 3.539 1.00 0.56 H new ATOM 0 HD23 LEU A 16 -1.593 -2.173 3.542 1.00 0.56 H new ATOM 316 N GLU A 17 -2.534 -5.721 -0.638 1.00 0.60 N ATOM 317 CA GLU A 17 -1.870 -6.814 -1.315 1.00 0.71 C ATOM 318 C GLU A 17 -2.418 -6.975 -2.736 1.00 0.76 C ATOM 319 O GLU A 17 -1.642 -7.120 -3.683 1.00 0.81 O ATOM 320 CB GLU A 17 -2.018 -8.087 -0.485 1.00 0.85 C ATOM 321 CG GLU A 17 -1.284 -8.056 0.850 1.00 1.35 C ATOM 322 CD GLU A 17 -1.115 -9.459 1.413 1.00 1.58 C ATOM 323 OE1 GLU A 17 -0.120 -10.096 0.993 1.00 1.76 O ATOM 324 OE2 GLU A 17 -1.955 -9.862 2.240 1.00 2.73 O ATOM 0 H GLU A 17 -3.157 -6.017 0.114 1.00 0.60 H new ATOM 0 HA GLU A 17 -0.806 -6.600 -1.412 1.00 0.71 H new ATOM 0 HB2 GLU A 17 -3.077 -8.264 -0.299 1.00 0.85 H new ATOM 0 HB3 GLU A 17 -1.651 -8.931 -1.068 1.00 0.85 H new ATOM 0 HG2 GLU A 17 -0.306 -7.592 0.720 1.00 1.35 H new ATOM 0 HG3 GLU A 17 -1.837 -7.440 1.559 1.00 1.35 H new ATOM 331 N LYS A 18 -3.747 -6.940 -2.880 1.00 0.79 N ATOM 332 CA LYS A 18 -4.416 -6.971 -4.174 1.00 0.92 C ATOM 333 C LYS A 18 -3.835 -5.924 -5.115 1.00 0.84 C ATOM 334 O LYS A 18 -3.443 -6.266 -6.231 1.00 0.91 O ATOM 335 CB LYS A 18 -5.938 -6.811 -4.063 1.00 1.03 C ATOM 336 CG LYS A 18 -6.647 -8.090 -3.595 1.00 1.91 C ATOM 337 CD LYS A 18 -8.155 -7.932 -3.850 1.00 2.37 C ATOM 338 CE LYS A 18 -9.013 -9.067 -3.276 1.00 3.78 C ATOM 339 NZ LYS A 18 -8.538 -10.404 -3.687 1.00 4.99 N ATOM 0 H LYS A 18 -4.390 -6.889 -2.090 1.00 0.79 H new ATOM 0 HA LYS A 18 -4.232 -7.961 -4.591 1.00 0.92 H new ATOM 0 HB2 LYS A 18 -6.162 -6.003 -3.366 1.00 1.03 H new ATOM 0 HB3 LYS A 18 -6.338 -6.516 -5.033 1.00 1.03 H new ATOM 0 HG2 LYS A 18 -6.260 -8.956 -4.133 1.00 1.91 H new ATOM 0 HG3 LYS A 18 -6.458 -8.262 -2.535 1.00 1.91 H new ATOM 0 HD2 LYS A 18 -8.488 -6.987 -3.420 1.00 2.37 H new ATOM 0 HD3 LYS A 18 -8.326 -7.871 -4.925 1.00 2.37 H new ATOM 0 HE2 LYS A 18 -9.011 -9.004 -2.188 1.00 3.78 H new ATOM 0 HE3 LYS A 18 -10.045 -8.937 -3.601 1.00 3.78 H new ATOM 0 HZ1 LYS A 18 -9.200 -11.129 -3.343 1.00 4.99 H new ATOM 0 HZ2 LYS A 18 -8.484 -10.449 -4.725 1.00 4.99 H new ATOM 0 HZ3 LYS A 18 -7.595 -10.577 -3.283 1.00 4.99 H new ATOM 353 N GLU A 19 -3.732 -4.673 -4.671 1.00 0.77 N ATOM 354 CA GLU A 19 -3.087 -3.669 -5.499 1.00 0.78 C ATOM 355 C GLU A 19 -1.594 -3.967 -5.671 1.00 0.83 C ATOM 356 O GLU A 19 -1.134 -3.954 -6.809 1.00 1.06 O ATOM 357 CB GLU A 19 -3.393 -2.228 -5.079 1.00 0.85 C ATOM 358 CG GLU A 19 -2.848 -1.829 -3.710 1.00 2.08 C ATOM 359 CD GLU A 19 -2.624 -0.334 -3.569 1.00 2.98 C ATOM 360 OE1 GLU A 19 -2.911 0.405 -4.540 1.00 3.17 O ATOM 361 OE2 GLU A 19 -2.168 0.051 -2.477 1.00 4.40 O ATOM 0 H GLU A 19 -4.077 -4.341 -3.770 1.00 0.77 H new ATOM 0 HA GLU A 19 -3.535 -3.743 -6.490 1.00 0.78 H new ATOM 0 HB2 GLU A 19 -2.983 -1.551 -5.829 1.00 0.85 H new ATOM 0 HB3 GLU A 19 -4.474 -2.086 -5.079 1.00 0.85 H new ATOM 0 HG2 GLU A 19 -3.543 -2.160 -2.939 1.00 2.08 H new ATOM 0 HG3 GLU A 19 -1.906 -2.349 -3.535 1.00 2.08 H new ATOM 368 N PHE A 20 -0.847 -4.283 -4.603 1.00 0.73 N ATOM 369 CA PHE A 20 0.598 -4.511 -4.681 1.00 0.73 C ATOM 370 C PHE A 20 0.929 -5.513 -5.785 1.00 0.78 C ATOM 371 O PHE A 20 1.812 -5.260 -6.598 1.00 0.85 O ATOM 372 CB PHE A 20 1.180 -4.975 -3.333 1.00 0.76 C ATOM 373 CG PHE A 20 2.703 -4.940 -3.235 1.00 0.94 C ATOM 374 CD1 PHE A 20 3.342 -3.774 -2.772 1.00 2.21 C ATOM 375 CD2 PHE A 20 3.484 -6.073 -3.540 1.00 1.84 C ATOM 376 CE1 PHE A 20 4.744 -3.719 -2.658 1.00 2.34 C ATOM 377 CE2 PHE A 20 4.884 -6.038 -3.373 1.00 1.83 C ATOM 378 CZ PHE A 20 5.523 -4.854 -2.951 1.00 1.23 C ATOM 0 H PHE A 20 -1.230 -4.387 -3.663 1.00 0.73 H new ATOM 0 HA PHE A 20 1.064 -3.557 -4.926 1.00 0.73 H new ATOM 0 HB2 PHE A 20 0.767 -4.349 -2.542 1.00 0.76 H new ATOM 0 HB3 PHE A 20 0.843 -5.994 -3.142 1.00 0.76 H new ATOM 0 HD1 PHE A 20 2.750 -2.912 -2.501 1.00 2.21 H new ATOM 0 HD2 PHE A 20 3.008 -6.972 -3.903 1.00 1.84 H new ATOM 0 HE1 PHE A 20 5.223 -2.803 -2.345 1.00 2.34 H new ATOM 0 HE2 PHE A 20 5.470 -6.923 -3.570 1.00 1.83 H new ATOM 0 HZ PHE A 20 6.598 -4.818 -2.854 1.00 1.23 H new ATOM 388 N HIS A 21 0.230 -6.650 -5.826 1.00 0.81 N ATOM 389 CA HIS A 21 0.534 -7.683 -6.811 1.00 0.92 C ATOM 390 C HIS A 21 0.351 -7.192 -8.256 1.00 0.99 C ATOM 391 O HIS A 21 1.015 -7.704 -9.154 1.00 1.27 O ATOM 392 CB HIS A 21 -0.201 -8.991 -6.491 1.00 1.02 C ATOM 393 CG HIS A 21 -1.396 -9.288 -7.355 1.00 2.22 C ATOM 394 ND1 HIS A 21 -2.641 -8.713 -7.268 1.00 3.75 N ATOM 395 CD2 HIS A 21 -1.450 -10.253 -8.323 1.00 3.39 C ATOM 396 CE1 HIS A 21 -3.436 -9.349 -8.145 1.00 5.22 C ATOM 397 NE2 HIS A 21 -2.758 -10.299 -8.809 1.00 5.00 N ATOM 0 H HIS A 21 -0.540 -6.874 -5.196 1.00 0.81 H new ATOM 0 HA HIS A 21 1.597 -7.913 -6.736 1.00 0.92 H new ATOM 0 HB2 HIS A 21 0.505 -9.816 -6.581 1.00 1.02 H new ATOM 0 HB3 HIS A 21 -0.525 -8.961 -5.451 1.00 1.02 H new ATOM 0 HD1 HIS A 21 -2.911 -7.946 -6.652 1.00 3.75 H new ATOM 0 HD2 HIS A 21 -0.627 -10.870 -8.653 1.00 3.39 H new ATOM 0 HE1 HIS A 21 -4.482 -9.126 -8.296 1.00 5.22 H new ATOM 405 N PHE A 22 -0.525 -6.206 -8.485 1.00 0.84 N ATOM 406 CA PHE A 22 -0.702 -5.555 -9.757 1.00 0.92 C ATOM 407 C PHE A 22 0.230 -4.335 -9.823 1.00 0.82 C ATOM 408 O PHE A 22 1.301 -4.373 -10.427 1.00 1.33 O ATOM 409 CB PHE A 22 -2.176 -5.136 -9.839 1.00 1.08 C ATOM 410 CG PHE A 22 -3.211 -6.226 -10.072 1.00 1.27 C ATOM 411 CD1 PHE A 22 -3.091 -7.105 -11.166 1.00 2.44 C ATOM 412 CD2 PHE A 22 -4.402 -6.217 -9.321 1.00 2.07 C ATOM 413 CE1 PHE A 22 -4.142 -7.985 -11.485 1.00 2.48 C ATOM 414 CE2 PHE A 22 -5.467 -7.068 -9.664 1.00 2.29 C ATOM 415 CZ PHE A 22 -5.333 -7.961 -10.740 1.00 1.67 C ATOM 0 H PHE A 22 -1.141 -5.840 -7.759 1.00 0.84 H new ATOM 0 HA PHE A 22 -0.456 -6.209 -10.594 1.00 0.92 H new ATOM 0 HB2 PHE A 22 -2.431 -4.625 -8.911 1.00 1.08 H new ATOM 0 HB3 PHE A 22 -2.272 -4.405 -10.642 1.00 1.08 H new ATOM 0 HD1 PHE A 22 -2.190 -7.104 -11.762 1.00 2.44 H new ATOM 0 HD2 PHE A 22 -4.498 -5.552 -8.476 1.00 2.07 H new ATOM 0 HE1 PHE A 22 -4.033 -8.680 -12.304 1.00 2.48 H new ATOM 0 HE2 PHE A 22 -6.388 -7.035 -9.101 1.00 2.29 H new ATOM 0 HZ PHE A 22 -6.144 -8.628 -10.994 1.00 1.67 H new ATOM 425 N ASN A 23 -0.185 -3.231 -9.198 1.00 1.05 N ATOM 426 CA ASN A 23 0.553 -1.983 -9.148 1.00 1.11 C ATOM 427 C ASN A 23 1.597 -2.088 -8.047 1.00 1.10 C ATOM 428 O ASN A 23 1.480 -1.469 -6.992 1.00 0.94 O ATOM 429 CB ASN A 23 -0.397 -0.798 -8.904 1.00 1.28 C ATOM 430 CG ASN A 23 -0.963 -0.260 -10.210 1.00 2.05 C ATOM 431 OD1 ASN A 23 -2.026 -0.678 -10.656 1.00 3.35 O ATOM 432 ND2 ASN A 23 -0.257 0.682 -10.833 1.00 2.61 N ATOM 0 H ASN A 23 -1.074 -3.188 -8.699 1.00 1.05 H new ATOM 0 HA ASN A 23 1.048 -1.804 -10.102 1.00 1.11 H new ATOM 0 HB2 ASN A 23 -1.214 -1.113 -8.254 1.00 1.28 H new ATOM 0 HB3 ASN A 23 0.137 -0.003 -8.383 1.00 1.28 H new ATOM 0 HD21 ASN A 23 -0.597 1.078 -11.709 1.00 2.61 H new ATOM 0 HD22 ASN A 23 0.624 1.007 -10.434 1.00 2.61 H new ATOM 439 N ARG A 24 2.691 -2.796 -8.325 1.00 1.49 N ATOM 440 CA ARG A 24 3.792 -2.947 -7.384 1.00 1.61 C ATOM 441 C ARG A 24 4.640 -1.660 -7.266 1.00 1.52 C ATOM 442 O ARG A 24 5.819 -1.731 -6.903 1.00 1.97 O ATOM 443 CB ARG A 24 4.634 -4.151 -7.837 1.00 2.23 C ATOM 444 CG ARG A 24 5.009 -5.057 -6.662 1.00 2.91 C ATOM 445 CD ARG A 24 6.201 -5.938 -7.033 1.00 3.01 C ATOM 446 NE ARG A 24 7.444 -5.162 -7.082 1.00 2.23 N ATOM 447 CZ ARG A 24 7.908 -4.592 -5.967 1.00 3.55 C ATOM 448 NH1 ARG A 24 8.623 -5.324 -5.113 1.00 4.79 N ATOM 449 NH2 ARG A 24 7.594 -3.326 -5.680 1.00 4.53 N ATOM 0 H ARG A 24 2.836 -3.280 -9.211 1.00 1.49 H new ATOM 0 HA ARG A 24 3.398 -3.124 -6.383 1.00 1.61 H new ATOM 0 HB2 ARG A 24 4.077 -4.727 -8.576 1.00 2.23 H new ATOM 0 HB3 ARG A 24 5.541 -3.797 -8.327 1.00 2.23 H new ATOM 0 HG2 ARG A 24 5.253 -4.451 -5.790 1.00 2.91 H new ATOM 0 HG3 ARG A 24 4.158 -5.681 -6.388 1.00 2.91 H new ATOM 0 HD2 ARG A 24 6.301 -6.743 -6.305 1.00 3.01 H new ATOM 0 HD3 ARG A 24 6.023 -6.405 -8.002 1.00 3.01 H new ATOM 0 HE ARG A 24 7.951 -5.058 -7.961 1.00 2.23 H new ATOM 0 HH11 ARG A 24 8.809 -6.306 -5.315 1.00 4.79 H new ATOM 0 HH12 ARG A 24 8.984 -4.902 -4.257 1.00 4.79 H new ATOM 0 HH21 ARG A 24 6.998 -2.792 -6.313 1.00 4.53 H new ATOM 0 HH22 ARG A 24 7.950 -2.893 -4.828 1.00 4.53 H new ATOM 463 N TYR A 25 4.062 -0.497 -7.592 1.00 1.40 N ATOM 464 CA TYR A 25 4.666 0.823 -7.686 1.00 1.42 C ATOM 465 C TYR A 25 3.496 1.803 -7.582 1.00 1.12 C ATOM 466 O TYR A 25 2.540 1.679 -8.346 1.00 1.07 O ATOM 467 CB TYR A 25 5.358 1.028 -9.044 1.00 1.97 C ATOM 468 CG TYR A 25 6.344 -0.046 -9.463 1.00 2.51 C ATOM 469 CD1 TYR A 25 5.884 -1.199 -10.126 1.00 3.97 C ATOM 470 CD2 TYR A 25 7.720 0.123 -9.230 1.00 2.45 C ATOM 471 CE1 TYR A 25 6.780 -2.232 -10.449 1.00 4.47 C ATOM 472 CE2 TYR A 25 8.624 -0.891 -9.597 1.00 2.91 C ATOM 473 CZ TYR A 25 8.149 -2.078 -10.178 1.00 3.60 C ATOM 474 OH TYR A 25 9.021 -3.095 -10.420 1.00 4.12 O ATOM 0 H TYR A 25 3.068 -0.462 -7.816 1.00 1.40 H new ATOM 0 HA TYR A 25 5.420 0.961 -6.911 1.00 1.42 H new ATOM 0 HB2 TYR A 25 4.589 1.105 -9.812 1.00 1.97 H new ATOM 0 HB3 TYR A 25 5.882 1.984 -9.021 1.00 1.97 H new ATOM 0 HD1 TYR A 25 4.840 -1.290 -10.387 1.00 3.97 H new ATOM 0 HD2 TYR A 25 8.083 1.030 -8.770 1.00 2.45 H new ATOM 0 HE1 TYR A 25 6.417 -3.142 -10.904 1.00 4.47 H new ATOM 0 HE2 TYR A 25 9.683 -0.756 -9.432 1.00 2.91 H new ATOM 0 HH TYR A 25 9.927 -2.814 -10.175 1.00 4.12 H new ATOM 484 N LEU A 26 3.528 2.712 -6.607 1.00 1.10 N ATOM 485 CA LEU A 26 2.474 3.678 -6.366 1.00 0.96 C ATOM 486 C LEU A 26 3.009 5.076 -6.654 1.00 1.06 C ATOM 487 O LEU A 26 4.193 5.326 -6.430 1.00 1.38 O ATOM 488 CB LEU A 26 2.005 3.580 -4.918 1.00 1.11 C ATOM 489 CG LEU A 26 1.052 2.409 -4.651 1.00 1.14 C ATOM 490 CD1 LEU A 26 0.514 2.561 -3.223 1.00 1.24 C ATOM 491 CD2 LEU A 26 -0.157 2.314 -5.584 1.00 1.18 C ATOM 0 H LEU A 26 4.307 2.793 -5.953 1.00 1.10 H new ATOM 0 HA LEU A 26 1.626 3.473 -7.020 1.00 0.96 H new ATOM 0 HB2 LEU A 26 2.876 3.482 -4.270 1.00 1.11 H new ATOM 0 HB3 LEU A 26 1.507 4.510 -4.644 1.00 1.11 H new ATOM 0 HG LEU A 26 1.638 1.505 -4.817 1.00 1.14 H new ATOM 0 HD11 LEU A 26 -0.169 1.741 -3.002 1.00 1.24 H new ATOM 0 HD12 LEU A 26 1.345 2.542 -2.517 1.00 1.24 H new ATOM 0 HD13 LEU A 26 -0.017 3.509 -3.133 1.00 1.24 H new ATOM 0 HD21 LEU A 26 -0.763 1.452 -5.307 1.00 1.18 H new ATOM 0 HD22 LEU A 26 -0.755 3.221 -5.498 1.00 1.18 H new ATOM 0 HD23 LEU A 26 0.185 2.201 -6.613 1.00 1.18 H new ATOM 503 N THR A 27 2.136 6.000 -7.061 1.00 0.98 N ATOM 504 CA THR A 27 2.449 7.418 -7.181 1.00 1.20 C ATOM 505 C THR A 27 1.519 8.199 -6.247 1.00 1.15 C ATOM 506 O THR A 27 0.491 7.667 -5.829 1.00 0.93 O ATOM 507 CB THR A 27 2.284 7.856 -8.642 1.00 1.43 C ATOM 508 OG1 THR A 27 0.992 7.528 -9.110 1.00 1.43 O ATOM 509 CG2 THR A 27 3.322 7.175 -9.539 1.00 1.58 C ATOM 0 H THR A 27 1.175 5.775 -7.320 1.00 0.98 H new ATOM 0 HA THR A 27 3.481 7.616 -6.892 1.00 1.20 H new ATOM 0 HB THR A 27 2.429 8.936 -8.682 1.00 1.43 H new ATOM 0 HG1 THR A 27 0.899 7.814 -10.043 1.00 1.43 H new ATOM 0 HG21 THR A 27 3.183 7.502 -10.569 1.00 1.58 H new ATOM 0 HG22 THR A 27 4.324 7.444 -9.205 1.00 1.58 H new ATOM 0 HG23 THR A 27 3.198 6.094 -9.482 1.00 1.58 H new ATOM 517 N ARG A 28 1.882 9.446 -5.917 1.00 1.47 N ATOM 518 CA ARG A 28 1.109 10.346 -5.066 1.00 1.51 C ATOM 519 C ARG A 28 -0.386 10.270 -5.395 1.00 1.36 C ATOM 520 O ARG A 28 -1.198 10.005 -4.514 1.00 1.25 O ATOM 521 CB ARG A 28 1.662 11.768 -5.243 1.00 1.82 C ATOM 522 CG ARG A 28 0.976 12.819 -4.356 1.00 1.85 C ATOM 523 CD ARG A 28 1.886 13.354 -3.247 1.00 2.88 C ATOM 524 NE ARG A 28 2.098 12.392 -2.148 1.00 4.01 N ATOM 525 CZ ARG A 28 3.048 12.521 -1.208 1.00 5.17 C ATOM 526 NH1 ARG A 28 3.900 13.552 -1.236 1.00 5.82 N ATOM 527 NH2 ARG A 28 3.137 11.611 -0.242 1.00 6.29 N ATOM 0 H ARG A 28 2.751 9.865 -6.249 1.00 1.47 H new ATOM 0 HA ARG A 28 1.207 10.049 -4.022 1.00 1.51 H new ATOM 0 HB2 ARG A 28 2.729 11.762 -5.023 1.00 1.82 H new ATOM 0 HB3 ARG A 28 1.554 12.062 -6.287 1.00 1.82 H new ATOM 0 HG2 ARG A 28 0.644 13.650 -4.978 1.00 1.85 H new ATOM 0 HG3 ARG A 28 0.085 12.381 -3.907 1.00 1.85 H new ATOM 0 HD2 ARG A 28 2.851 13.622 -3.677 1.00 2.88 H new ATOM 0 HD3 ARG A 28 1.453 14.268 -2.841 1.00 2.88 H new ATOM 0 HE ARG A 28 1.485 11.578 -2.100 1.00 4.01 H new ATOM 0 HH11 ARG A 28 3.832 14.250 -1.977 1.00 5.82 H new ATOM 0 HH12 ARG A 28 4.618 13.640 -0.517 1.00 5.82 H new ATOM 0 HH21 ARG A 28 2.487 10.825 -0.220 1.00 6.29 H new ATOM 0 HH22 ARG A 28 3.855 11.699 0.477 1.00 6.29 H new ATOM 541 N ARG A 29 -0.749 10.478 -6.668 1.00 1.44 N ATOM 542 CA ARG A 29 -2.144 10.433 -7.090 1.00 1.44 C ATOM 543 C ARG A 29 -2.826 9.133 -6.641 1.00 1.16 C ATOM 544 O ARG A 29 -3.907 9.172 -6.056 1.00 1.11 O ATOM 545 CB ARG A 29 -2.284 10.676 -8.604 1.00 1.64 C ATOM 546 CG ARG A 29 -1.366 9.820 -9.494 1.00 3.34 C ATOM 547 CD ARG A 29 -1.939 9.668 -10.909 1.00 3.64 C ATOM 548 NE ARG A 29 -2.106 10.960 -11.599 1.00 4.01 N ATOM 549 CZ ARG A 29 -1.211 11.530 -12.424 1.00 5.06 C ATOM 550 NH1 ARG A 29 0.015 11.010 -12.545 1.00 6.59 N ATOM 551 NH2 ARG A 29 -1.550 12.617 -13.127 1.00 5.15 N ATOM 0 H ARG A 29 -0.090 10.679 -7.420 1.00 1.44 H new ATOM 0 HA ARG A 29 -2.667 11.249 -6.592 1.00 1.44 H new ATOM 0 HB2 ARG A 29 -3.319 10.489 -8.891 1.00 1.64 H new ATOM 0 HB3 ARG A 29 -2.082 11.728 -8.807 1.00 1.64 H new ATOM 0 HG2 ARG A 29 -0.378 10.278 -9.547 1.00 3.34 H new ATOM 0 HG3 ARG A 29 -1.237 8.835 -9.045 1.00 3.34 H new ATOM 0 HD2 ARG A 29 -1.279 9.030 -11.497 1.00 3.64 H new ATOM 0 HD3 ARG A 29 -2.904 9.164 -10.853 1.00 3.64 H new ATOM 0 HE ARG A 29 -2.977 11.466 -11.436 1.00 4.01 H new ATOM 0 HH11 ARG A 29 0.272 10.180 -12.011 1.00 6.59 H new ATOM 0 HH12 ARG A 29 0.693 11.443 -13.171 1.00 6.59 H new ATOM 0 HH21 ARG A 29 -2.486 13.012 -13.036 1.00 5.15 H new ATOM 0 HH22 ARG A 29 -0.872 13.051 -13.754 1.00 5.15 H new ATOM 565 N ARG A 30 -2.174 7.990 -6.882 1.00 1.07 N ATOM 566 CA ARG A 30 -2.721 6.690 -6.526 1.00 0.91 C ATOM 567 C ARG A 30 -2.829 6.613 -5.003 1.00 0.76 C ATOM 568 O ARG A 30 -3.850 6.181 -4.485 1.00 0.75 O ATOM 569 CB ARG A 30 -1.870 5.561 -7.132 1.00 0.95 C ATOM 570 CG ARG A 30 -2.684 4.316 -7.537 1.00 1.06 C ATOM 571 CD ARG A 30 -3.284 3.488 -6.382 1.00 2.09 C ATOM 572 NE ARG A 30 -4.743 3.353 -6.526 1.00 2.21 N ATOM 573 CZ ARG A 30 -5.503 2.254 -6.398 1.00 2.86 C ATOM 574 NH1 ARG A 30 -5.030 1.112 -5.893 1.00 3.57 N ATOM 575 NH2 ARG A 30 -6.776 2.332 -6.791 1.00 3.88 N ATOM 0 H ARG A 30 -1.257 7.947 -7.327 1.00 1.07 H new ATOM 0 HA ARG A 30 -3.720 6.563 -6.942 1.00 0.91 H new ATOM 0 HB2 ARG A 30 -1.348 5.943 -8.009 1.00 0.95 H new ATOM 0 HB3 ARG A 30 -1.108 5.266 -6.411 1.00 0.95 H new ATOM 0 HG2 ARG A 30 -3.498 4.636 -8.188 1.00 1.06 H new ATOM 0 HG3 ARG A 30 -2.041 3.664 -8.128 1.00 1.06 H new ATOM 0 HD2 ARG A 30 -2.825 2.500 -6.363 1.00 2.09 H new ATOM 0 HD3 ARG A 30 -3.052 3.966 -5.430 1.00 2.09 H new ATOM 0 HE ARG A 30 -5.245 4.211 -6.754 1.00 2.21 H new ATOM 0 HH11 ARG A 30 -4.058 1.053 -5.588 1.00 3.57 H new ATOM 0 HH12 ARG A 30 -5.640 0.299 -5.812 1.00 3.57 H new ATOM 0 HH21 ARG A 30 -7.139 3.205 -7.173 1.00 3.88 H new ATOM 0 HH22 ARG A 30 -7.386 1.518 -6.710 1.00 3.88 H new ATOM 589 N ARG A 31 -1.813 7.086 -4.272 1.00 0.76 N ATOM 590 CA ARG A 31 -1.894 7.124 -2.818 1.00 0.68 C ATOM 591 C ARG A 31 -3.106 7.916 -2.323 1.00 0.72 C ATOM 592 O ARG A 31 -3.802 7.441 -1.426 1.00 0.66 O ATOM 593 CB ARG A 31 -0.630 7.677 -2.166 1.00 0.79 C ATOM 594 CG ARG A 31 0.580 6.766 -2.331 1.00 1.09 C ATOM 595 CD ARG A 31 1.676 7.192 -1.340 1.00 1.27 C ATOM 596 NE ARG A 31 2.232 6.011 -0.674 1.00 2.58 N ATOM 597 CZ ARG A 31 2.897 5.049 -1.327 1.00 3.95 C ATOM 598 NH1 ARG A 31 3.414 5.314 -2.531 1.00 4.55 N ATOM 599 NH2 ARG A 31 3.029 3.833 -0.798 1.00 5.61 N ATOM 0 H ARG A 31 -0.940 7.442 -4.661 1.00 0.76 H new ATOM 0 HA ARG A 31 -2.006 6.083 -2.516 1.00 0.68 H new ATOM 0 HB2 ARG A 31 -0.404 8.652 -2.597 1.00 0.79 H new ATOM 0 HB3 ARG A 31 -0.816 7.834 -1.104 1.00 0.79 H new ATOM 0 HG2 ARG A 31 0.296 5.729 -2.153 1.00 1.09 H new ATOM 0 HG3 ARG A 31 0.956 6.823 -3.353 1.00 1.09 H new ATOM 0 HD2 ARG A 31 2.465 7.729 -1.866 1.00 1.27 H new ATOM 0 HD3 ARG A 31 1.263 7.877 -0.600 1.00 1.27 H new ATOM 0 HE ARG A 31 2.107 5.917 0.334 1.00 2.58 H new ATOM 0 HH11 ARG A 31 3.300 6.240 -2.942 1.00 4.55 H new ATOM 0 HH12 ARG A 31 3.923 4.590 -3.038 1.00 4.55 H new ATOM 0 HH21 ARG A 31 2.621 3.627 0.114 1.00 5.61 H new ATOM 0 HH22 ARG A 31 3.538 3.109 -1.305 1.00 5.61 H new ATOM 613 N ILE A 32 -3.369 9.096 -2.891 1.00 0.92 N ATOM 614 CA ILE A 32 -4.531 9.892 -2.504 1.00 1.09 C ATOM 615 C ILE A 32 -5.805 9.050 -2.641 1.00 1.06 C ATOM 616 O ILE A 32 -6.536 8.878 -1.666 1.00 1.12 O ATOM 617 CB ILE A 32 -4.569 11.237 -3.268 1.00 1.31 C ATOM 618 CG1 ILE A 32 -3.876 12.349 -2.459 1.00 1.35 C ATOM 619 CG2 ILE A 32 -5.995 11.730 -3.560 1.00 1.42 C ATOM 620 CD1 ILE A 32 -2.407 12.059 -2.154 1.00 2.84 C ATOM 0 H ILE A 32 -2.793 9.518 -3.619 1.00 0.92 H new ATOM 0 HA ILE A 32 -4.457 10.171 -1.453 1.00 1.09 H new ATOM 0 HB ILE A 32 -4.055 11.040 -4.209 1.00 1.31 H new ATOM 0 HG12 ILE A 32 -3.946 13.286 -3.012 1.00 1.35 H new ATOM 0 HG13 ILE A 32 -4.412 12.492 -1.521 1.00 1.35 H new ATOM 0 HG21 ILE A 32 -5.950 12.677 -4.097 1.00 1.42 H new ATOM 0 HG22 ILE A 32 -6.518 10.992 -4.169 1.00 1.42 H new ATOM 0 HG23 ILE A 32 -6.531 11.871 -2.621 1.00 1.42 H new ATOM 0 HD11 ILE A 32 -1.984 12.885 -1.582 1.00 2.84 H new ATOM 0 HD12 ILE A 32 -2.330 11.139 -1.574 1.00 2.84 H new ATOM 0 HD13 ILE A 32 -1.857 11.946 -3.088 1.00 2.84 H new ATOM 632 N GLU A 33 -6.068 8.488 -3.827 1.00 1.02 N ATOM 633 CA GLU A 33 -7.271 7.680 -3.992 1.00 1.10 C ATOM 634 C GLU A 33 -7.249 6.458 -3.062 1.00 1.03 C ATOM 635 O GLU A 33 -8.295 6.061 -2.558 1.00 1.08 O ATOM 636 CB GLU A 33 -7.531 7.322 -5.463 1.00 1.20 C ATOM 637 CG GLU A 33 -6.360 6.613 -6.127 1.00 1.55 C ATOM 638 CD GLU A 33 -6.719 6.059 -7.492 1.00 2.08 C ATOM 639 OE1 GLU A 33 -6.974 6.871 -8.402 1.00 2.77 O ATOM 640 OE2 GLU A 33 -6.701 4.810 -7.592 1.00 2.97 O ATOM 0 H GLU A 33 -5.483 8.575 -4.658 1.00 1.02 H new ATOM 0 HA GLU A 33 -8.125 8.285 -3.687 1.00 1.10 H new ATOM 0 HB2 GLU A 33 -8.414 6.686 -5.524 1.00 1.20 H new ATOM 0 HB3 GLU A 33 -7.756 8.233 -6.017 1.00 1.20 H new ATOM 0 HG2 GLU A 33 -5.527 7.309 -6.228 1.00 1.55 H new ATOM 0 HG3 GLU A 33 -6.020 5.800 -5.486 1.00 1.55 H new ATOM 647 N ILE A 34 -6.073 5.875 -2.806 1.00 0.96 N ATOM 648 CA ILE A 34 -5.937 4.650 -2.021 1.00 0.92 C ATOM 649 C ILE A 34 -6.381 4.929 -0.595 1.00 0.73 C ATOM 650 O ILE A 34 -7.158 4.168 -0.012 1.00 0.70 O ATOM 651 CB ILE A 34 -4.486 4.124 -2.097 1.00 1.12 C ATOM 652 CG1 ILE A 34 -4.371 2.887 -2.987 1.00 1.52 C ATOM 653 CG2 ILE A 34 -3.820 3.842 -0.754 1.00 1.09 C ATOM 654 CD1 ILE A 34 -4.709 1.615 -2.227 1.00 1.32 C ATOM 0 H ILE A 34 -5.184 6.245 -3.142 1.00 0.96 H new ATOM 0 HA ILE A 34 -6.575 3.865 -2.427 1.00 0.92 H new ATOM 0 HB ILE A 34 -3.941 4.958 -2.540 1.00 1.12 H new ATOM 0 HG12 ILE A 34 -5.040 2.990 -3.841 1.00 1.52 H new ATOM 0 HG13 ILE A 34 -3.358 2.816 -3.383 1.00 1.52 H new ATOM 0 HG21 ILE A 34 -2.806 3.478 -0.920 1.00 1.09 H new ATOM 0 HG22 ILE A 34 -3.784 4.759 -0.166 1.00 1.09 H new ATOM 0 HG23 ILE A 34 -4.393 3.087 -0.215 1.00 1.09 H new ATOM 0 HD11 ILE A 34 -4.616 0.757 -2.893 1.00 1.32 H new ATOM 0 HD12 ILE A 34 -4.023 1.499 -1.388 1.00 1.32 H new ATOM 0 HD13 ILE A 34 -5.731 1.675 -1.854 1.00 1.32 H new ATOM 666 N ALA A 35 -5.868 6.033 -0.049 1.00 0.70 N ATOM 667 CA ALA A 35 -6.170 6.468 1.297 1.00 0.63 C ATOM 668 C ALA A 35 -7.686 6.489 1.489 1.00 0.64 C ATOM 669 O ALA A 35 -8.207 5.905 2.438 1.00 0.70 O ATOM 670 CB ALA A 35 -5.529 7.838 1.531 1.00 0.69 C ATOM 0 H ALA A 35 -5.224 6.651 -0.543 1.00 0.70 H new ATOM 0 HA ALA A 35 -5.758 5.780 2.035 1.00 0.63 H new ATOM 0 HB1 ALA A 35 -5.751 8.175 2.543 1.00 0.69 H new ATOM 0 HB2 ALA A 35 -4.449 7.761 1.402 1.00 0.69 H new ATOM 0 HB3 ALA A 35 -5.930 8.554 0.814 1.00 0.69 H new ATOM 676 N HIS A 36 -8.393 7.112 0.541 1.00 0.64 N ATOM 677 CA HIS A 36 -9.843 7.198 0.599 1.00 0.66 C ATOM 678 C HIS A 36 -10.464 5.810 0.444 1.00 0.79 C ATOM 679 O HIS A 36 -11.235 5.374 1.296 1.00 1.23 O ATOM 680 CB HIS A 36 -10.351 8.187 -0.458 1.00 0.79 C ATOM 681 CG HIS A 36 -9.814 9.585 -0.269 1.00 1.52 C ATOM 682 ND1 HIS A 36 -9.885 10.330 0.887 1.00 3.13 N ATOM 683 CD2 HIS A 36 -9.161 10.341 -1.206 1.00 2.04 C ATOM 684 CE1 HIS A 36 -9.288 11.511 0.645 1.00 4.05 C ATOM 685 NE2 HIS A 36 -8.834 11.566 -0.618 1.00 3.33 N ATOM 0 H HIS A 36 -7.977 7.563 -0.274 1.00 0.64 H new ATOM 0 HA HIS A 36 -10.148 7.577 1.574 1.00 0.66 H new ATOM 0 HB2 HIS A 36 -10.070 7.827 -1.448 1.00 0.79 H new ATOM 0 HB3 HIS A 36 -11.440 8.215 -0.426 1.00 0.79 H new ATOM 0 HD2 HIS A 36 -8.938 10.043 -2.220 1.00 2.04 H new ATOM 0 HE1 HIS A 36 -9.187 12.307 1.368 1.00 4.05 H new ATOM 0 HE2 HIS A 36 -8.348 12.346 -1.060 1.00 3.33 H new ATOM 693 N ALA A 37 -10.112 5.128 -0.647 1.00 0.79 N ATOM 694 CA ALA A 37 -10.720 3.886 -1.111 1.00 0.98 C ATOM 695 C ALA A 37 -10.980 2.892 0.022 1.00 0.98 C ATOM 696 O ALA A 37 -12.089 2.376 0.138 1.00 1.32 O ATOM 697 CB ALA A 37 -9.835 3.257 -2.190 1.00 1.06 C ATOM 0 H ALA A 37 -9.359 5.444 -1.258 1.00 0.79 H new ATOM 0 HA ALA A 37 -11.696 4.133 -1.530 1.00 0.98 H new ATOM 0 HB1 ALA A 37 -10.289 2.329 -2.537 1.00 1.06 H new ATOM 0 HB2 ALA A 37 -9.736 3.948 -3.027 1.00 1.06 H new ATOM 0 HB3 ALA A 37 -8.849 3.046 -1.775 1.00 1.06 H new ATOM 703 N LEU A 38 -9.960 2.624 0.844 1.00 0.78 N ATOM 704 CA LEU A 38 -10.065 1.687 1.964 1.00 0.96 C ATOM 705 C LEU A 38 -9.836 2.371 3.321 1.00 0.93 C ATOM 706 O LEU A 38 -9.509 1.705 4.305 1.00 1.79 O ATOM 707 CB LEU A 38 -9.154 0.478 1.703 1.00 1.43 C ATOM 708 CG LEU A 38 -7.666 0.853 1.598 1.00 1.09 C ATOM 709 CD1 LEU A 38 -6.894 0.229 2.754 1.00 2.56 C ATOM 710 CD2 LEU A 38 -7.034 0.341 0.304 1.00 1.10 C ATOM 0 H LEU A 38 -9.039 3.051 0.750 1.00 0.78 H new ATOM 0 HA LEU A 38 -11.087 1.313 2.029 1.00 0.96 H new ATOM 0 HB2 LEU A 38 -9.284 -0.247 2.507 1.00 1.43 H new ATOM 0 HB3 LEU A 38 -9.465 -0.011 0.780 1.00 1.43 H new ATOM 0 HG LEU A 38 -7.614 1.942 1.620 1.00 1.09 H new ATOM 0 HD11 LEU A 38 -5.841 0.498 2.675 1.00 2.56 H new ATOM 0 HD12 LEU A 38 -7.293 0.598 3.699 1.00 2.56 H new ATOM 0 HD13 LEU A 38 -6.996 -0.856 2.716 1.00 2.56 H new ATOM 0 HD21 LEU A 38 -5.983 0.629 0.273 1.00 1.10 H new ATOM 0 HD22 LEU A 38 -7.114 -0.745 0.265 1.00 1.10 H new ATOM 0 HD23 LEU A 38 -7.554 0.774 -0.551 1.00 1.10 H new ATOM 722 N CYS A 39 -10.060 3.689 3.380 1.00 0.87 N ATOM 723 CA CYS A 39 -10.044 4.504 4.595 1.00 0.80 C ATOM 724 C CYS A 39 -8.807 4.267 5.473 1.00 0.86 C ATOM 725 O CYS A 39 -8.900 4.041 6.677 1.00 1.19 O ATOM 726 CB CYS A 39 -11.364 4.336 5.351 1.00 1.13 C ATOM 727 SG CYS A 39 -11.536 5.700 6.528 1.00 2.61 S ATOM 0 H CYS A 39 -10.266 4.238 2.545 1.00 0.87 H new ATOM 0 HA CYS A 39 -9.958 5.549 4.296 1.00 0.80 H new ATOM 0 HB2 CYS A 39 -12.201 4.331 4.653 1.00 1.13 H new ATOM 0 HB3 CYS A 39 -11.380 3.380 5.875 1.00 1.13 H new ATOM 0 HG CYS A 39 -12.655 5.574 7.178 1.00 2.61 H new ATOM 733 N LEU A 40 -7.635 4.342 4.845 1.00 0.71 N ATOM 734 CA LEU A 40 -6.297 4.380 5.422 1.00 0.78 C ATOM 735 C LEU A 40 -5.638 5.727 5.058 1.00 0.77 C ATOM 736 O LEU A 40 -6.228 6.534 4.350 1.00 0.75 O ATOM 737 CB LEU A 40 -5.531 3.150 4.889 1.00 0.90 C ATOM 738 CG LEU A 40 -5.360 2.032 5.932 1.00 0.99 C ATOM 739 CD1 LEU A 40 -6.603 1.687 6.754 1.00 1.25 C ATOM 740 CD2 LEU A 40 -4.667 0.798 5.346 1.00 1.20 C ATOM 0 H LEU A 40 -7.597 4.381 3.826 1.00 0.71 H new ATOM 0 HA LEU A 40 -6.303 4.324 6.511 1.00 0.78 H new ATOM 0 HB2 LEU A 40 -6.059 2.750 4.023 1.00 0.90 H new ATOM 0 HB3 LEU A 40 -4.547 3.467 4.543 1.00 0.90 H new ATOM 0 HG LEU A 40 -4.690 2.465 6.675 1.00 0.99 H new ATOM 0 HD11 LEU A 40 -6.365 0.887 7.455 1.00 1.25 H new ATOM 0 HD12 LEU A 40 -6.930 2.568 7.306 1.00 1.25 H new ATOM 0 HD13 LEU A 40 -7.401 1.359 6.087 1.00 1.25 H new ATOM 0 HD21 LEU A 40 -4.568 0.035 6.118 1.00 1.20 H new ATOM 0 HD22 LEU A 40 -5.261 0.404 4.521 1.00 1.20 H new ATOM 0 HD23 LEU A 40 -3.678 1.075 4.981 1.00 1.20 H new ATOM 752 N THR A 41 -4.444 6.015 5.585 1.00 0.93 N ATOM 753 CA THR A 41 -3.800 7.327 5.527 1.00 1.04 C ATOM 754 C THR A 41 -2.523 7.284 4.687 1.00 0.90 C ATOM 755 O THR A 41 -1.772 6.311 4.751 1.00 0.92 O ATOM 756 CB THR A 41 -3.445 7.754 6.955 1.00 1.34 C ATOM 757 OG1 THR A 41 -2.879 6.651 7.638 1.00 1.52 O ATOM 758 CG2 THR A 41 -4.682 8.224 7.718 1.00 1.79 C ATOM 0 H THR A 41 -3.884 5.320 6.078 1.00 0.93 H new ATOM 0 HA THR A 41 -4.487 8.036 5.064 1.00 1.04 H new ATOM 0 HB THR A 41 -2.737 8.581 6.900 1.00 1.34 H new ATOM 0 HG1 THR A 41 -2.647 6.916 8.552 1.00 1.52 H new ATOM 0 HG21 THR A 41 -4.396 8.520 8.727 1.00 1.79 H new ATOM 0 HG22 THR A 41 -5.126 9.075 7.202 1.00 1.79 H new ATOM 0 HG23 THR A 41 -5.408 7.412 7.770 1.00 1.79 H new ATOM 766 N GLU A 42 -2.227 8.371 3.968 1.00 0.91 N ATOM 767 CA GLU A 42 -1.151 8.437 2.986 1.00 0.88 C ATOM 768 C GLU A 42 0.170 7.971 3.593 1.00 0.72 C ATOM 769 O GLU A 42 0.890 7.165 3.008 1.00 0.69 O ATOM 770 CB GLU A 42 -0.994 9.868 2.427 1.00 1.11 C ATOM 771 CG GLU A 42 -0.832 9.844 0.895 1.00 1.64 C ATOM 772 CD GLU A 42 0.229 10.788 0.349 1.00 2.39 C ATOM 773 OE1 GLU A 42 0.602 11.752 1.045 1.00 3.04 O ATOM 774 OE2 GLU A 42 0.793 10.489 -0.733 1.00 3.53 O ATOM 0 H GLU A 42 -2.743 9.246 4.058 1.00 0.91 H new ATOM 0 HA GLU A 42 -1.416 7.770 2.165 1.00 0.88 H new ATOM 0 HB2 GLU A 42 -1.865 10.465 2.695 1.00 1.11 H new ATOM 0 HB3 GLU A 42 -0.127 10.347 2.881 1.00 1.11 H new ATOM 0 HG2 GLU A 42 -0.587 8.828 0.586 1.00 1.64 H new ATOM 0 HG3 GLU A 42 -1.790 10.094 0.439 1.00 1.64 H new ATOM 781 N ARG A 43 0.474 8.486 4.786 1.00 0.72 N ATOM 782 CA ARG A 43 1.699 8.168 5.497 1.00 0.62 C ATOM 783 C ARG A 43 1.763 6.670 5.792 1.00 0.53 C ATOM 784 O ARG A 43 2.812 6.051 5.616 1.00 0.50 O ATOM 785 CB ARG A 43 1.775 9.024 6.772 1.00 0.67 C ATOM 786 CG ARG A 43 3.127 8.976 7.497 1.00 2.19 C ATOM 787 CD ARG A 43 4.302 9.418 6.607 1.00 3.59 C ATOM 788 NE ARG A 43 5.301 10.196 7.362 1.00 4.46 N ATOM 789 CZ ARG A 43 5.287 11.533 7.524 1.00 5.22 C ATOM 790 NH1 ARG A 43 4.268 12.256 7.044 1.00 5.60 N ATOM 791 NH2 ARG A 43 6.291 12.144 8.165 1.00 6.13 N ATOM 0 H ARG A 43 -0.131 9.139 5.283 1.00 0.72 H new ATOM 0 HA ARG A 43 2.568 8.404 4.882 1.00 0.62 H new ATOM 0 HB2 ARG A 43 1.554 10.059 6.512 1.00 0.67 H new ATOM 0 HB3 ARG A 43 0.997 8.695 7.461 1.00 0.67 H new ATOM 0 HG2 ARG A 43 3.084 9.617 8.377 1.00 2.19 H new ATOM 0 HG3 ARG A 43 3.308 7.961 7.850 1.00 2.19 H new ATOM 0 HD2 ARG A 43 4.779 8.539 6.172 1.00 3.59 H new ATOM 0 HD3 ARG A 43 3.925 10.018 5.779 1.00 3.59 H new ATOM 0 HE ARG A 43 6.065 9.680 7.797 1.00 4.46 H new ATOM 0 HH11 ARG A 43 3.501 11.794 6.555 1.00 5.60 H new ATOM 0 HH12 ARG A 43 4.258 13.268 7.167 1.00 5.60 H new ATOM 0 HH21 ARG A 43 7.070 11.597 8.532 1.00 6.13 H new ATOM 0 HH22 ARG A 43 6.277 13.157 8.286 1.00 6.13 H new ATOM 805 N GLN A 44 0.639 6.071 6.203 1.00 0.56 N ATOM 806 CA GLN A 44 0.654 4.650 6.524 1.00 0.54 C ATOM 807 C GLN A 44 0.785 3.843 5.233 1.00 0.43 C ATOM 808 O GLN A 44 1.491 2.840 5.207 1.00 0.44 O ATOM 809 CB GLN A 44 -0.491 4.235 7.471 1.00 0.87 C ATOM 810 CG GLN A 44 -1.775 3.683 6.830 1.00 1.18 C ATOM 811 CD GLN A 44 -1.654 2.208 6.452 1.00 2.57 C ATOM 812 OE1 GLN A 44 -1.473 1.870 5.289 1.00 3.86 O ATOM 813 NE2 GLN A 44 -1.761 1.315 7.429 1.00 3.30 N ATOM 0 H GLN A 44 -0.262 6.535 6.317 1.00 0.56 H new ATOM 0 HA GLN A 44 1.535 4.414 7.121 1.00 0.54 H new ATOM 0 HB2 GLN A 44 -0.105 3.480 8.156 1.00 0.87 H new ATOM 0 HB3 GLN A 44 -0.761 5.103 8.073 1.00 0.87 H new ATOM 0 HG2 GLN A 44 -2.607 3.810 7.523 1.00 1.18 H new ATOM 0 HG3 GLN A 44 -2.011 4.265 5.939 1.00 1.18 H new ATOM 0 HE21 GLN A 44 -1.912 1.625 8.389 1.00 3.30 H new ATOM 0 HE22 GLN A 44 -1.693 0.319 7.219 1.00 3.30 H new ATOM 822 N ILE A 45 0.168 4.314 4.144 1.00 0.40 N ATOM 823 CA ILE A 45 0.268 3.636 2.858 1.00 0.36 C ATOM 824 C ILE A 45 1.711 3.773 2.372 1.00 0.40 C ATOM 825 O ILE A 45 2.229 2.900 1.675 1.00 0.70 O ATOM 826 CB ILE A 45 -0.753 4.214 1.863 1.00 0.48 C ATOM 827 CG1 ILE A 45 -2.211 3.938 2.295 1.00 0.68 C ATOM 828 CG2 ILE A 45 -0.506 3.748 0.422 1.00 0.62 C ATOM 829 CD1 ILE A 45 -2.760 2.517 2.169 1.00 1.53 C ATOM 0 H ILE A 45 -0.403 5.159 4.132 1.00 0.40 H new ATOM 0 HA ILE A 45 0.027 2.577 2.952 1.00 0.36 H new ATOM 0 HB ILE A 45 -0.604 5.294 1.879 1.00 0.48 H new ATOM 0 HG12 ILE A 45 -2.308 4.238 3.338 1.00 0.68 H new ATOM 0 HG13 ILE A 45 -2.858 4.594 1.713 1.00 0.68 H new ATOM 0 HG21 ILE A 45 -1.256 4.187 -0.236 1.00 0.62 H new ATOM 0 HG22 ILE A 45 0.487 4.065 0.102 1.00 0.62 H new ATOM 0 HG23 ILE A 45 -0.573 2.661 0.375 1.00 0.62 H new ATOM 0 HD11 ILE A 45 -3.794 2.495 2.513 1.00 1.53 H new ATOM 0 HD12 ILE A 45 -2.718 2.202 1.126 1.00 1.53 H new ATOM 0 HD13 ILE A 45 -2.160 1.840 2.777 1.00 1.53 H new ATOM 841 N LYS A 46 2.377 4.883 2.704 1.00 0.42 N ATOM 842 CA LYS A 46 3.809 5.014 2.517 1.00 0.50 C ATOM 843 C LYS A 46 4.507 3.866 3.246 1.00 0.41 C ATOM 844 O LYS A 46 5.167 3.068 2.590 1.00 0.56 O ATOM 845 CB LYS A 46 4.315 6.402 2.954 1.00 0.76 C ATOM 846 CG LYS A 46 5.330 7.006 1.972 1.00 1.10 C ATOM 847 CD LYS A 46 6.556 6.100 1.767 1.00 1.71 C ATOM 848 CE LYS A 46 7.763 6.863 1.195 1.00 2.38 C ATOM 849 NZ LYS A 46 7.465 7.548 -0.081 1.00 3.32 N ATOM 0 H LYS A 46 1.933 5.708 3.108 1.00 0.42 H new ATOM 0 HA LYS A 46 4.050 4.943 1.456 1.00 0.50 H new ATOM 0 HB2 LYS A 46 3.466 7.078 3.052 1.00 0.76 H new ATOM 0 HB3 LYS A 46 4.774 6.322 3.939 1.00 0.76 H new ATOM 0 HG2 LYS A 46 4.844 7.179 1.012 1.00 1.10 H new ATOM 0 HG3 LYS A 46 5.657 7.977 2.343 1.00 1.10 H new ATOM 0 HD2 LYS A 46 6.834 5.649 2.720 1.00 1.71 H new ATOM 0 HD3 LYS A 46 6.293 5.285 1.093 1.00 1.71 H new ATOM 0 HE2 LYS A 46 8.099 7.599 1.925 1.00 2.38 H new ATOM 0 HE3 LYS A 46 8.587 6.166 1.042 1.00 2.38 H new ATOM 0 HZ1 LYS A 46 8.336 7.972 -0.459 1.00 3.32 H new ATOM 0 HZ2 LYS A 46 7.090 6.860 -0.765 1.00 3.32 H new ATOM 0 HZ3 LYS A 46 6.759 8.294 0.082 1.00 3.32 H new ATOM 863 N ILE A 47 4.349 3.760 4.571 1.00 0.38 N ATOM 864 CA ILE A 47 5.047 2.747 5.362 1.00 0.44 C ATOM 865 C ILE A 47 4.751 1.318 4.882 1.00 0.42 C ATOM 866 O ILE A 47 5.684 0.562 4.622 1.00 0.51 O ATOM 867 CB ILE A 47 4.791 2.921 6.872 1.00 0.56 C ATOM 868 CG1 ILE A 47 5.231 4.302 7.404 1.00 0.57 C ATOM 869 CG2 ILE A 47 5.497 1.814 7.672 1.00 0.95 C ATOM 870 CD1 ILE A 47 6.681 4.687 7.094 1.00 1.76 C ATOM 0 H ILE A 47 3.740 4.369 5.118 1.00 0.38 H new ATOM 0 HA ILE A 47 6.113 2.906 5.201 1.00 0.44 H new ATOM 0 HB ILE A 47 3.712 2.848 7.008 1.00 0.56 H new ATOM 0 HG12 ILE A 47 4.572 5.062 6.984 1.00 0.57 H new ATOM 0 HG13 ILE A 47 5.090 4.319 8.485 1.00 0.57 H new ATOM 0 HG21 ILE A 47 5.304 1.954 8.736 1.00 0.95 H new ATOM 0 HG22 ILE A 47 5.118 0.841 7.360 1.00 0.95 H new ATOM 0 HG23 ILE A 47 6.570 1.861 7.489 1.00 0.95 H new ATOM 0 HD11 ILE A 47 6.892 5.672 7.509 1.00 1.76 H new ATOM 0 HD12 ILE A 47 7.355 3.954 7.538 1.00 1.76 H new ATOM 0 HD13 ILE A 47 6.829 4.709 6.014 1.00 1.76 H new ATOM 882 N TRP A 48 3.480 0.930 4.756 1.00 0.36 N ATOM 883 CA TRP A 48 3.134 -0.438 4.386 1.00 0.36 C ATOM 884 C TRP A 48 3.794 -0.806 3.049 1.00 0.36 C ATOM 885 O TRP A 48 4.483 -1.822 2.959 1.00 0.40 O ATOM 886 CB TRP A 48 1.613 -0.655 4.418 1.00 0.36 C ATOM 887 CG TRP A 48 1.154 -2.078 4.226 1.00 0.40 C ATOM 888 CD1 TRP A 48 0.725 -2.933 5.183 1.00 0.48 C ATOM 889 CD2 TRP A 48 1.045 -2.813 2.975 1.00 0.42 C ATOM 890 NE1 TRP A 48 0.343 -4.131 4.603 1.00 0.52 N ATOM 891 CE2 TRP A 48 0.548 -4.128 3.239 1.00 0.48 C ATOM 892 CE3 TRP A 48 1.230 -2.453 1.629 1.00 0.47 C ATOM 893 CZ2 TRP A 48 0.292 -5.052 2.208 1.00 0.52 C ATOM 894 CZ3 TRP A 48 0.989 -3.363 0.593 1.00 0.52 C ATOM 895 CH2 TRP A 48 0.547 -4.661 0.893 1.00 0.53 C ATOM 0 H TRP A 48 2.679 1.543 4.905 1.00 0.36 H new ATOM 0 HA TRP A 48 3.535 -1.130 5.127 1.00 0.36 H new ATOM 0 HB2 TRP A 48 1.233 -0.295 5.374 1.00 0.36 H new ATOM 0 HB3 TRP A 48 1.160 -0.038 3.642 1.00 0.36 H new ATOM 0 HD1 TRP A 48 0.686 -2.714 6.240 1.00 0.48 H new ATOM 0 HE1 TRP A 48 -0.043 -4.920 5.122 1.00 0.52 H new ATOM 0 HE3 TRP A 48 1.565 -1.455 1.389 1.00 0.47 H new ATOM 0 HZ2 TRP A 48 -0.092 -6.037 2.429 1.00 0.52 H new ATOM 0 HZ3 TRP A 48 1.143 -3.067 -0.434 1.00 0.52 H new ATOM 0 HH2 TRP A 48 0.402 -5.370 0.091 1.00 0.53 H new ATOM 906 N PHE A 49 3.654 0.047 2.025 1.00 0.36 N ATOM 907 CA PHE A 49 4.364 -0.148 0.760 1.00 0.39 C ATOM 908 C PHE A 49 5.887 -0.151 0.981 1.00 0.43 C ATOM 909 O PHE A 49 6.574 -0.990 0.406 1.00 0.67 O ATOM 910 CB PHE A 49 3.974 0.919 -0.272 1.00 0.40 C ATOM 911 CG PHE A 49 2.755 0.613 -1.150 1.00 0.42 C ATOM 912 CD1 PHE A 49 1.491 0.441 -0.560 1.00 0.42 C ATOM 913 CD2 PHE A 49 2.987 0.148 -2.460 1.00 0.58 C ATOM 914 CE1 PHE A 49 0.503 -0.287 -1.239 1.00 0.54 C ATOM 915 CE2 PHE A 49 1.982 -0.542 -3.154 1.00 0.78 C ATOM 916 CZ PHE A 49 0.755 -0.791 -2.528 1.00 0.76 C ATOM 0 H PHE A 49 3.058 0.874 2.050 1.00 0.36 H new ATOM 0 HA PHE A 49 4.069 -1.120 0.365 1.00 0.39 H new ATOM 0 HB2 PHE A 49 3.786 1.853 0.258 1.00 0.40 H new ATOM 0 HB3 PHE A 49 4.830 1.090 -0.925 1.00 0.40 H new ATOM 0 HD1 PHE A 49 1.282 0.867 0.410 1.00 0.42 H new ATOM 0 HD2 PHE A 49 3.943 0.324 -2.932 1.00 0.58 H new ATOM 0 HE1 PHE A 49 -0.454 -0.461 -0.771 1.00 0.54 H new ATOM 0 HE2 PHE A 49 2.154 -0.879 -4.166 1.00 0.78 H new ATOM 0 HZ PHE A 49 -0.001 -1.372 -3.036 1.00 0.76 H new ATOM 926 N GLN A 50 6.412 0.744 1.831 1.00 0.49 N ATOM 927 CA GLN A 50 7.833 0.855 2.164 1.00 0.56 C ATOM 928 C GLN A 50 8.398 -0.469 2.681 1.00 0.56 C ATOM 929 O GLN A 50 9.472 -0.861 2.208 1.00 0.80 O ATOM 930 CB GLN A 50 8.089 1.992 3.172 1.00 0.68 C ATOM 931 CG GLN A 50 9.563 2.369 3.349 1.00 0.70 C ATOM 932 CD GLN A 50 9.713 3.484 4.382 1.00 1.69 C ATOM 933 OE1 GLN A 50 9.905 4.639 4.020 1.00 2.99 O ATOM 934 NE2 GLN A 50 9.624 3.150 5.666 1.00 2.08 N ATOM 0 H GLN A 50 5.837 1.431 2.319 1.00 0.49 H new ATOM 0 HA GLN A 50 8.358 1.101 1.241 1.00 0.56 H new ATOM 0 HB2 GLN A 50 7.538 2.876 2.850 1.00 0.68 H new ATOM 0 HB3 GLN A 50 7.684 1.699 4.141 1.00 0.68 H new ATOM 0 HG2 GLN A 50 10.132 1.495 3.665 1.00 0.70 H new ATOM 0 HG3 GLN A 50 9.978 2.692 2.394 1.00 0.70 H new ATOM 0 HE21 GLN A 50 9.464 2.178 5.930 1.00 2.08 H new ATOM 0 HE22 GLN A 50 9.716 3.866 6.387 1.00 2.08 H new ATOM 943 N ASN A 51 7.699 -1.154 3.594 1.00 0.51 N ATOM 944 CA ASN A 51 8.130 -2.464 4.080 1.00 0.59 C ATOM 945 C ASN A 51 7.832 -3.586 3.082 1.00 0.53 C ATOM 946 O ASN A 51 8.708 -4.405 2.818 1.00 0.64 O ATOM 947 CB ASN A 51 7.630 -2.780 5.500 1.00 0.71 C ATOM 948 CG ASN A 51 6.115 -2.847 5.673 1.00 1.75 C ATOM 949 OD1 ASN A 51 5.527 -1.940 6.249 1.00 2.86 O ATOM 950 ND2 ASN A 51 5.467 -3.925 5.241 1.00 3.37 N ATOM 0 H ASN A 51 6.830 -0.819 4.010 1.00 0.51 H new ATOM 0 HA ASN A 51 9.215 -2.407 4.162 1.00 0.59 H new ATOM 0 HB2 ASN A 51 8.054 -3.735 5.810 1.00 0.71 H new ATOM 0 HB3 ASN A 51 8.021 -2.022 6.179 1.00 0.71 H new ATOM 0 HD21 ASN A 51 4.461 -4.008 5.387 1.00 3.37 H new ATOM 0 HD22 ASN A 51 5.976 -4.669 4.764 1.00 3.37 H new ATOM 957 N ARG A 52 6.631 -3.642 2.498 1.00 0.45 N ATOM 958 CA ARG A 52 6.184 -4.714 1.638 1.00 0.50 C ATOM 959 C ARG A 52 7.148 -4.969 0.464 1.00 0.82 C ATOM 960 O ARG A 52 7.249 -6.094 -0.018 1.00 1.63 O ATOM 961 CB ARG A 52 4.778 -4.290 1.220 1.00 0.53 C ATOM 962 CG ARG A 52 4.082 -5.255 0.313 1.00 0.67 C ATOM 963 CD ARG A 52 3.770 -6.599 0.963 1.00 2.01 C ATOM 964 NE ARG A 52 3.033 -7.377 -0.022 1.00 2.72 N ATOM 965 CZ ARG A 52 2.233 -8.423 0.232 1.00 4.19 C ATOM 966 NH1 ARG A 52 2.158 -8.941 1.459 1.00 5.40 N ATOM 967 NH2 ARG A 52 1.467 -8.948 -0.726 1.00 5.00 N ATOM 0 H ARG A 52 5.929 -2.913 2.622 1.00 0.45 H new ATOM 0 HA ARG A 52 6.168 -5.682 2.138 1.00 0.50 H new ATOM 0 HB2 ARG A 52 4.173 -4.152 2.116 1.00 0.53 H new ATOM 0 HB3 ARG A 52 4.837 -3.322 0.723 1.00 0.53 H new ATOM 0 HG2 ARG A 52 3.152 -4.806 -0.034 1.00 0.67 H new ATOM 0 HG3 ARG A 52 4.703 -5.423 -0.567 1.00 0.67 H new ATOM 0 HD2 ARG A 52 4.687 -7.111 1.253 1.00 2.01 H new ATOM 0 HD3 ARG A 52 3.180 -6.463 1.869 1.00 2.01 H new ATOM 0 HE ARG A 52 3.135 -7.100 -0.998 1.00 2.72 H new ATOM 0 HH11 ARG A 52 2.713 -8.541 2.216 1.00 5.40 H new ATOM 0 HH12 ARG A 52 1.546 -9.737 1.640 1.00 5.40 H new ATOM 0 HH21 ARG A 52 1.485 -8.554 -1.667 1.00 5.00 H new ATOM 0 HH22 ARG A 52 0.864 -9.744 -0.518 1.00 5.00 H new ATOM 981 N ARG A 53 7.853 -3.930 0.002 1.00 0.72 N ATOM 982 CA ARG A 53 8.849 -4.006 -1.072 1.00 0.87 C ATOM 983 C ARG A 53 10.312 -4.113 -0.605 1.00 0.53 C ATOM 984 O ARG A 53 11.185 -4.332 -1.452 1.00 0.54 O ATOM 985 CB ARG A 53 8.662 -2.818 -2.025 1.00 1.44 C ATOM 986 CG ARG A 53 8.932 -1.488 -1.317 1.00 1.69 C ATOM 987 CD ARG A 53 10.367 -0.973 -1.451 1.00 2.64 C ATOM 988 NE ARG A 53 10.805 -0.352 -0.191 1.00 3.87 N ATOM 989 CZ ARG A 53 11.716 0.626 -0.087 1.00 4.90 C ATOM 990 NH1 ARG A 53 12.450 0.987 -1.148 1.00 5.36 N ATOM 991 NH2 ARG A 53 11.882 1.235 1.090 1.00 6.13 N ATOM 0 H ARG A 53 7.743 -2.987 0.375 1.00 0.72 H new ATOM 0 HA ARG A 53 8.663 -4.948 -1.588 1.00 0.87 H new ATOM 0 HB2 ARG A 53 9.335 -2.922 -2.876 1.00 1.44 H new ATOM 0 HB3 ARG A 53 7.646 -2.822 -2.420 1.00 1.44 H new ATOM 0 HG2 ARG A 53 8.251 -0.735 -1.715 1.00 1.69 H new ATOM 0 HG3 ARG A 53 8.698 -1.601 -0.258 1.00 1.69 H new ATOM 0 HD2 ARG A 53 11.033 -1.796 -1.710 1.00 2.64 H new ATOM 0 HD3 ARG A 53 10.426 -0.247 -2.262 1.00 2.64 H new ATOM 0 HE ARG A 53 10.382 -0.693 0.672 1.00 3.87 H new ATOM 0 HH11 ARG A 53 12.318 0.517 -2.043 1.00 5.36 H new ATOM 0 HH12 ARG A 53 13.141 1.732 -1.060 1.00 5.36 H new ATOM 0 HH21 ARG A 53 11.320 0.954 1.893 1.00 6.13 H new ATOM 0 HH22 ARG A 53 12.571 1.981 1.186 1.00 6.13 H new ATOM 1005 N MET A 54 10.625 -3.955 0.689 1.00 0.53 N ATOM 1006 CA MET A 54 11.873 -4.462 1.216 1.00 0.60 C ATOM 1007 C MET A 54 11.881 -5.980 0.971 1.00 0.69 C ATOM 1008 O MET A 54 10.834 -6.605 0.817 1.00 0.81 O ATOM 1009 CB MET A 54 12.003 -4.027 2.691 1.00 0.72 C ATOM 1010 CG MET A 54 12.481 -5.156 3.602 1.00 0.85 C ATOM 1011 SD MET A 54 12.609 -4.812 5.379 1.00 1.37 S ATOM 1012 CE MET A 54 13.906 -3.563 5.386 1.00 2.84 C ATOM 0 H MET A 54 10.031 -3.485 1.372 1.00 0.53 H new ATOM 0 HA MET A 54 12.756 -4.057 0.722 1.00 0.60 H new ATOM 0 HB2 MET A 54 12.700 -3.192 2.759 1.00 0.72 H new ATOM 0 HB3 MET A 54 11.038 -3.665 3.045 1.00 0.72 H new ATOM 0 HG2 MET A 54 11.804 -6.000 3.472 1.00 0.85 H new ATOM 0 HG3 MET A 54 13.462 -5.477 3.251 1.00 0.85 H new ATOM 0 HE1 MET A 54 14.164 -3.312 6.415 1.00 2.84 H new ATOM 0 HE2 MET A 54 14.787 -3.951 4.875 1.00 2.84 H new ATOM 0 HE3 MET A 54 13.553 -2.669 4.872 1.00 2.84 H new ATOM 1022 N LYS A 55 13.076 -6.551 0.828 1.00 0.99 N ATOM 1023 CA LYS A 55 13.284 -7.896 0.313 1.00 1.28 C ATOM 1024 C LYS A 55 13.001 -7.990 -1.195 1.00 1.24 C ATOM 1025 O LYS A 55 13.225 -9.037 -1.793 1.00 1.57 O ATOM 1026 CB LYS A 55 12.647 -8.982 1.215 1.00 1.55 C ATOM 1027 CG LYS A 55 11.595 -9.910 0.584 1.00 1.85 C ATOM 1028 CD LYS A 55 11.313 -11.140 1.459 1.00 2.28 C ATOM 1029 CE LYS A 55 12.549 -12.014 1.762 1.00 3.35 C ATOM 1030 NZ LYS A 55 13.397 -12.291 0.579 1.00 4.29 N ATOM 0 H LYS A 55 13.945 -6.077 1.074 1.00 0.99 H new ATOM 0 HA LYS A 55 14.347 -8.129 0.377 1.00 1.28 H new ATOM 0 HB2 LYS A 55 13.451 -9.605 1.608 1.00 1.55 H new ATOM 0 HB3 LYS A 55 12.185 -8.482 2.066 1.00 1.55 H new ATOM 0 HG2 LYS A 55 10.669 -9.356 0.429 1.00 1.85 H new ATOM 0 HG3 LYS A 55 11.940 -10.235 -0.397 1.00 1.85 H new ATOM 0 HD2 LYS A 55 10.881 -10.806 2.402 1.00 2.28 H new ATOM 0 HD3 LYS A 55 10.562 -11.756 0.965 1.00 2.28 H new ATOM 0 HE2 LYS A 55 13.154 -11.519 2.522 1.00 3.35 H new ATOM 0 HE3 LYS A 55 12.216 -12.961 2.187 1.00 3.35 H new ATOM 0 HZ1 LYS A 55 14.157 -12.950 0.843 1.00 4.29 H new ATOM 0 HZ2 LYS A 55 12.817 -12.715 -0.173 1.00 4.29 H new ATOM 0 HZ3 LYS A 55 13.814 -11.402 0.235 1.00 4.29 H new ATOM 1044 N TRP A 56 12.600 -6.889 -1.849 1.00 1.04 N ATOM 1045 CA TRP A 56 12.623 -6.797 -3.297 1.00 1.08 C ATOM 1046 C TRP A 56 13.580 -5.671 -3.697 1.00 1.17 C ATOM 1047 O TRP A 56 14.674 -5.939 -4.189 1.00 1.55 O ATOM 1048 CB TRP A 56 11.199 -6.650 -3.841 1.00 0.93 C ATOM 1049 CG TRP A 56 10.970 -7.261 -5.189 1.00 1.13 C ATOM 1050 CD1 TRP A 56 10.422 -8.471 -5.430 1.00 1.49 C ATOM 1051 CD2 TRP A 56 11.255 -6.695 -6.496 1.00 1.35 C ATOM 1052 NE1 TRP A 56 10.280 -8.654 -6.790 1.00 1.78 N ATOM 1053 CE2 TRP A 56 10.769 -7.580 -7.500 1.00 1.69 C ATOM 1054 CE3 TRP A 56 11.878 -5.513 -6.924 1.00 1.56 C ATOM 1055 CZ2 TRP A 56 10.860 -7.279 -8.867 1.00 2.06 C ATOM 1056 CZ3 TRP A 56 11.939 -5.176 -8.289 1.00 1.96 C ATOM 1057 CH2 TRP A 56 11.429 -6.057 -9.260 1.00 2.17 C ATOM 0 H TRP A 56 12.255 -6.050 -1.383 1.00 1.04 H new ATOM 0 HA TRP A 56 13.005 -7.711 -3.751 1.00 1.08 H new ATOM 0 HB2 TRP A 56 10.507 -7.103 -3.131 1.00 0.93 H new ATOM 0 HB3 TRP A 56 10.954 -5.589 -3.893 1.00 0.93 H new ATOM 0 HD1 TRP A 56 10.138 -9.187 -4.673 1.00 1.49 H new ATOM 0 HE1 TRP A 56 9.864 -9.482 -7.217 1.00 1.78 H new ATOM 0 HE3 TRP A 56 12.318 -4.850 -6.193 1.00 1.56 H new ATOM 0 HZ2 TRP A 56 10.498 -7.977 -9.607 1.00 2.06 H new ATOM 0 HZ3 TRP A 56 12.379 -4.237 -8.592 1.00 1.96 H new ATOM 0 HH2 TRP A 56 11.475 -5.794 -10.306 1.00 2.17 H new