USER MOD reduce.3.24.130724 H: found=0, std=0, add=318, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 310 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 30 CYS SG : rot -6:sc= 0.72 USER MOD Set 1.2: A 33 CYS SG : rot -49:sc= -2.27 USER MOD Set 1.3: A 47 HIS : no HE2:sc= -7.96! C(o=-11!,f=-10!) USER MOD Set 1.4: A 49 CYS SG : rot 42:sc= -1.38 USER MOD Set 2.1: A 15 CYS SG : rot 151:sc= -1.47 USER MOD Set 2.2: A 20 CYS SG : rot 14:sc= 0.831 USER MOD Set 2.3: A 22 GLN : amide:sc= -1.25 K(o=-4.9,f=-7.1!) USER MOD Set 2.4: A 38 CYS SG : rot -140:sc= -1.1 USER MOD Set 2.5: A 41 HIS : no HE2:sc= -1.92 K(o=-4.9,f=-8.3) USER MOD Single : A 12 THR OG1 : rot -29:sc= 0.244 USER MOD Single : A 13 ASN : amide:sc= -0.144 X(o=-0.14,f=0) USER MOD Single : A 14 LYS NZ :NH3+ -151:sc= -1.48 (180deg=-3.07!) USER MOD Single : A 25 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 26 MET CE :methyl 144:sc= -1.16 (180deg=-1.84) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD Single : A 36 ASN : amide:sc= -0.166 K(o=-0.17,f=0.78) USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 HIS : no HD1:sc= -6.27! C(o=-6.3!,f=-7.7!) USER MOD Single : A 50 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 151 N THR A 12 -9.468 -2.056 -5.855 1.00 0.00 N ATOM 152 CA THR A 12 -8.382 -1.358 -5.179 1.00 0.00 C ATOM 153 C THR A 12 -7.069 -2.121 -5.313 1.00 0.00 C ATOM 154 O THR A 12 -7.064 -3.335 -5.510 1.00 0.00 O ATOM 155 CB THR A 12 -8.691 -1.150 -3.684 1.00 0.00 C ATOM 156 OG1 THR A 12 -9.053 -2.397 -3.081 1.00 0.00 O ATOM 157 CG2 THR A 12 -9.819 -0.146 -3.500 1.00 0.00 C ATOM 0 HA THR A 12 -8.285 -0.385 -5.661 1.00 0.00 H new ATOM 0 HB THR A 12 -7.795 -0.760 -3.201 1.00 0.00 H new ATOM 0 HG1 THR A 12 -9.464 -2.979 -3.754 1.00 0.00 H new ATOM 0 HG21 THR A 12 -10.020 -0.015 -2.437 1.00 0.00 H new ATOM 0 HG22 THR A 12 -9.529 0.811 -3.935 1.00 0.00 H new ATOM 0 HG23 THR A 12 -10.717 -0.513 -3.996 1.00 0.00 H new ATOM 165 N ASN A 13 -5.957 -1.401 -5.205 1.00 0.00 N ATOM 166 CA ASN A 13 -4.637 -2.012 -5.314 1.00 0.00 C ATOM 167 C ASN A 13 -3.861 -1.867 -4.008 1.00 0.00 C ATOM 168 O ASN A 13 -4.047 -0.903 -3.266 1.00 0.00 O ATOM 169 CB ASN A 13 -3.851 -1.374 -6.461 1.00 0.00 C ATOM 170 CG ASN A 13 -4.712 -1.124 -7.684 1.00 0.00 C ATOM 171 OD1 ASN A 13 -4.781 -1.955 -8.589 1.00 0.00 O ATOM 172 ND2 ASN A 13 -5.375 0.027 -7.715 1.00 0.00 N ATOM 0 H ASN A 13 -5.944 -0.394 -5.042 1.00 0.00 H new ATOM 0 HA ASN A 13 -4.771 -3.074 -5.520 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -3.422 -0.431 -6.123 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -3.019 -2.023 -6.733 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -5.971 0.251 -8.512 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -5.288 0.687 -6.942 1.00 0.00 H new ATOM 179 N LYS A 14 -2.991 -2.833 -3.734 1.00 0.00 N ATOM 180 CA LYS A 14 -2.184 -2.814 -2.519 1.00 0.00 C ATOM 181 C LYS A 14 -0.858 -2.099 -2.758 1.00 0.00 C ATOM 182 O LYS A 14 -0.176 -2.349 -3.752 1.00 0.00 O ATOM 183 CB LYS A 14 -1.926 -4.242 -2.032 1.00 0.00 C ATOM 184 CG LYS A 14 -0.919 -4.324 -0.898 1.00 0.00 C ATOM 185 CD LYS A 14 -0.201 -5.664 -0.886 1.00 0.00 C ATOM 186 CE LYS A 14 0.915 -5.708 -1.918 1.00 0.00 C ATOM 187 NZ LYS A 14 0.395 -5.984 -3.285 1.00 0.00 N ATOM 0 H LYS A 14 -2.826 -3.639 -4.337 1.00 0.00 H new ATOM 0 HA LYS A 14 -2.737 -2.270 -1.753 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -2.868 -4.681 -1.703 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -1.569 -4.843 -2.868 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -0.190 -3.520 -0.999 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -1.429 -4.175 0.054 1.00 0.00 H new ATOM 0 HD2 LYS A 14 0.212 -5.848 0.106 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -0.915 -6.462 -1.087 1.00 0.00 H new ATOM 0 HE2 LYS A 14 1.448 -4.757 -1.917 1.00 0.00 H new ATOM 0 HE3 LYS A 14 1.636 -6.478 -1.641 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 1.123 -6.478 -3.840 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -0.455 -6.580 -3.219 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 0.153 -5.087 -3.752 1.00 0.00 H new ATOM 201 N CYS A 15 -0.498 -1.209 -1.839 1.00 0.00 N ATOM 202 CA CYS A 15 0.747 -0.458 -1.949 1.00 0.00 C ATOM 203 C CYS A 15 1.950 -1.396 -1.950 1.00 0.00 C ATOM 204 O CYS A 15 1.858 -2.539 -1.504 1.00 0.00 O ATOM 205 CB CYS A 15 0.867 0.541 -0.796 1.00 0.00 C ATOM 206 SG CYS A 15 2.192 1.772 -1.014 1.00 0.00 S ATOM 0 H CYS A 15 -1.051 -0.990 -1.010 1.00 0.00 H new ATOM 0 HA CYS A 15 0.732 0.086 -2.893 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -0.083 1.062 -0.681 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.044 -0.008 0.129 1.00 0.00 H new ATOM 0 HG CYS A 15 1.868 2.871 -0.400 1.00 0.00 H new ATOM 211 N GLU A 16 3.077 -0.904 -2.455 1.00 0.00 N ATOM 212 CA GLU A 16 4.298 -1.699 -2.515 1.00 0.00 C ATOM 213 C GLU A 16 5.340 -1.170 -1.533 1.00 0.00 C ATOM 214 O GLU A 16 6.321 -1.849 -1.228 1.00 0.00 O ATOM 215 CB GLU A 16 4.868 -1.692 -3.934 1.00 0.00 C ATOM 216 CG GLU A 16 3.969 -2.369 -4.955 1.00 0.00 C ATOM 217 CD GLU A 16 4.749 -2.999 -6.093 1.00 0.00 C ATOM 218 OE1 GLU A 16 5.640 -3.828 -5.815 1.00 0.00 O ATOM 219 OE2 GLU A 16 4.468 -2.661 -7.262 1.00 0.00 O ATOM 0 H GLU A 16 3.170 0.041 -2.828 1.00 0.00 H new ATOM 0 HA GLU A 16 4.049 -2.723 -2.237 1.00 0.00 H new ATOM 0 HB2 GLU A 16 5.041 -0.661 -4.242 1.00 0.00 H new ATOM 0 HB3 GLU A 16 5.838 -2.190 -3.929 1.00 0.00 H new ATOM 0 HG2 GLU A 16 3.375 -3.136 -4.458 1.00 0.00 H new ATOM 0 HG3 GLU A 16 3.270 -1.637 -5.360 1.00 0.00 H new ATOM 226 N ARG A 17 5.120 0.046 -1.044 1.00 0.00 N ATOM 227 CA ARG A 17 6.040 0.667 -0.099 1.00 0.00 C ATOM 228 C ARG A 17 6.352 -0.279 1.058 1.00 0.00 C ATOM 229 O ARG A 17 5.487 -1.026 1.513 1.00 0.00 O ATOM 230 CB ARG A 17 5.448 1.970 0.440 1.00 0.00 C ATOM 231 CG ARG A 17 6.496 3.012 0.799 1.00 0.00 C ATOM 232 CD ARG A 17 6.859 2.951 2.275 1.00 0.00 C ATOM 233 NE ARG A 17 7.440 4.205 2.748 1.00 0.00 N ATOM 234 CZ ARG A 17 7.392 4.606 4.013 1.00 0.00 C ATOM 235 NH1 ARG A 17 6.793 3.856 4.927 1.00 0.00 N ATOM 236 NH2 ARG A 17 7.944 5.760 4.366 1.00 0.00 N ATOM 0 H ARG A 17 4.313 0.620 -1.287 1.00 0.00 H new ATOM 0 HA ARG A 17 6.968 0.888 -0.626 1.00 0.00 H new ATOM 0 HB2 ARG A 17 4.772 2.388 -0.306 1.00 0.00 H new ATOM 0 HB3 ARG A 17 4.850 1.749 1.324 1.00 0.00 H new ATOM 0 HG2 ARG A 17 7.390 2.853 0.196 1.00 0.00 H new ATOM 0 HG3 ARG A 17 6.121 4.006 0.556 1.00 0.00 H new ATOM 0 HD2 ARG A 17 5.967 2.722 2.858 1.00 0.00 H new ATOM 0 HD3 ARG A 17 7.566 2.138 2.441 1.00 0.00 H new ATOM 0 HE ARG A 17 7.908 4.806 2.069 1.00 0.00 H new ATOM 0 HH11 ARG A 17 6.368 2.968 4.659 1.00 0.00 H new ATOM 0 HH12 ARG A 17 6.758 4.166 5.898 1.00 0.00 H new ATOM 0 HH21 ARG A 17 8.406 6.340 3.665 1.00 0.00 H new ATOM 0 HH22 ARG A 17 7.907 6.067 5.338 1.00 0.00 H new ATOM 250 N ALA A 18 7.595 -0.241 1.527 1.00 0.00 N ATOM 251 CA ALA A 18 8.021 -1.093 2.631 1.00 0.00 C ATOM 252 C ALA A 18 7.186 -0.832 3.879 1.00 0.00 C ATOM 253 O ALA A 18 7.070 0.305 4.335 1.00 0.00 O ATOM 254 CB ALA A 18 9.498 -0.875 2.926 1.00 0.00 C ATOM 0 H ALA A 18 8.324 0.370 1.160 1.00 0.00 H new ATOM 0 HA ALA A 18 7.870 -2.131 2.336 1.00 0.00 H new ATOM 0 HB1 ALA A 18 9.803 -1.517 3.752 1.00 0.00 H new ATOM 0 HB2 ALA A 18 10.086 -1.119 2.041 1.00 0.00 H new ATOM 0 HB3 ALA A 18 9.665 0.168 3.196 1.00 0.00 H new ATOM 260 N GLY A 19 6.604 -1.894 4.429 1.00 0.00 N ATOM 261 CA GLY A 19 5.786 -1.758 5.620 1.00 0.00 C ATOM 262 C GLY A 19 4.517 -0.969 5.365 1.00 0.00 C ATOM 263 O GLY A 19 4.049 -0.234 6.234 1.00 0.00 O ATOM 0 H GLY A 19 6.685 -2.846 4.071 1.00 0.00 H new ATOM 0 HA2 GLY A 19 5.525 -2.748 5.993 1.00 0.00 H new ATOM 0 HA3 GLY A 19 6.366 -1.266 6.401 1.00 0.00 H new ATOM 267 N CYS A 20 3.959 -1.120 4.168 1.00 0.00 N ATOM 268 CA CYS A 20 2.738 -0.415 3.799 1.00 0.00 C ATOM 269 C CYS A 20 1.714 -1.375 3.201 1.00 0.00 C ATOM 270 O CYS A 20 2.051 -2.221 2.373 1.00 0.00 O ATOM 271 CB CYS A 20 3.051 0.701 2.800 1.00 0.00 C ATOM 272 SG CYS A 20 1.712 1.921 2.604 1.00 0.00 S ATOM 0 H CYS A 20 4.334 -1.725 3.437 1.00 0.00 H new ATOM 0 HA CYS A 20 2.314 0.023 4.703 1.00 0.00 H new ATOM 0 HB2 CYS A 20 3.955 1.218 3.121 1.00 0.00 H new ATOM 0 HB3 CYS A 20 3.267 0.255 1.829 1.00 0.00 H new ATOM 0 HG CYS A 20 0.850 1.777 3.566 1.00 0.00 H new ATOM 277 N ARG A 21 0.463 -1.238 3.628 1.00 0.00 N ATOM 278 CA ARG A 21 -0.610 -2.094 3.136 1.00 0.00 C ATOM 279 C ARG A 21 -1.841 -1.268 2.772 1.00 0.00 C ATOM 280 O ARG A 21 -2.972 -1.740 2.887 1.00 0.00 O ATOM 281 CB ARG A 21 -0.979 -3.142 4.189 1.00 0.00 C ATOM 282 CG ARG A 21 -1.384 -2.544 5.526 1.00 0.00 C ATOM 283 CD ARG A 21 -1.378 -3.592 6.629 1.00 0.00 C ATOM 284 NE ARG A 21 -1.319 -2.988 7.957 1.00 0.00 N ATOM 285 CZ ARG A 21 -1.692 -3.615 9.067 1.00 0.00 C ATOM 286 NH1 ARG A 21 -2.148 -4.859 9.008 1.00 0.00 N ATOM 287 NH2 ARG A 21 -1.609 -2.999 10.239 1.00 0.00 N ATOM 0 H ARG A 21 0.168 -0.543 4.313 1.00 0.00 H new ATOM 0 HA ARG A 21 -0.255 -2.600 2.238 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -1.799 -3.753 3.810 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -0.129 -3.808 4.341 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -0.701 -1.736 5.787 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -2.379 -2.106 5.444 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -2.275 -4.207 6.550 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -0.524 -4.255 6.494 1.00 0.00 H new ATOM 0 HE ARG A 21 -0.972 -2.032 8.037 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -2.213 -5.336 8.109 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -2.434 -5.338 9.862 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -1.258 -2.042 10.289 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -1.896 -3.482 11.090 1.00 0.00 H new ATOM 301 N GLN A 22 -1.611 -0.035 2.334 1.00 0.00 N ATOM 302 CA GLN A 22 -2.701 0.856 1.954 1.00 0.00 C ATOM 303 C GLN A 22 -3.383 0.370 0.680 1.00 0.00 C ATOM 304 O GLN A 22 -2.728 -0.140 -0.230 1.00 0.00 O ATOM 305 CB GLN A 22 -2.178 2.280 1.756 1.00 0.00 C ATOM 306 CG GLN A 22 -2.035 3.061 3.052 1.00 0.00 C ATOM 307 CD GLN A 22 -1.550 2.201 4.202 1.00 0.00 C ATOM 308 OE1 GLN A 22 -0.360 2.179 4.518 1.00 0.00 O ATOM 309 NE2 GLN A 22 -2.472 1.485 4.836 1.00 0.00 N ATOM 0 H GLN A 22 -0.680 0.370 2.233 1.00 0.00 H new ATOM 0 HA GLN A 22 -3.435 0.855 2.760 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -1.209 2.236 1.259 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -2.854 2.817 1.090 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -1.337 3.885 2.900 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -2.997 3.502 3.314 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -3.447 1.533 4.541 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -2.205 0.887 5.618 1.00 0.00 H new ATOM 318 N ARG A 23 -4.700 0.532 0.621 1.00 0.00 N ATOM 319 CA ARG A 23 -5.471 0.108 -0.542 1.00 0.00 C ATOM 320 C ARG A 23 -6.141 1.302 -1.215 1.00 0.00 C ATOM 321 O ARG A 23 -6.986 1.969 -0.618 1.00 0.00 O ATOM 322 CB ARG A 23 -6.528 -0.920 -0.133 1.00 0.00 C ATOM 323 CG ARG A 23 -5.943 -2.255 0.301 1.00 0.00 C ATOM 324 CD ARG A 23 -5.426 -3.049 -0.888 1.00 0.00 C ATOM 325 NE ARG A 23 -6.512 -3.555 -1.723 1.00 0.00 N ATOM 326 CZ ARG A 23 -7.180 -4.674 -1.462 1.00 0.00 C ATOM 327 NH1 ARG A 23 -6.874 -5.399 -0.395 1.00 0.00 N ATOM 328 NH2 ARG A 23 -8.156 -5.069 -2.269 1.00 0.00 N ATOM 0 H ARG A 23 -5.256 0.954 1.365 1.00 0.00 H new ATOM 0 HA ARG A 23 -4.785 -0.350 -1.254 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -7.124 -0.511 0.683 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -7.206 -1.085 -0.971 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -5.131 -2.085 1.008 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -6.704 -2.834 0.824 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -4.771 -2.417 -1.488 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -4.824 -3.884 -0.531 1.00 0.00 H new ATOM 0 HE ARG A 23 -6.772 -3.020 -2.552 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -6.124 -5.098 0.228 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -7.388 -6.257 -0.197 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -8.394 -4.514 -3.091 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -8.668 -5.928 -2.068 1.00 0.00 H new ATOM 342 N GLU A 24 -5.758 1.565 -2.460 1.00 0.00 N ATOM 343 CA GLU A 24 -6.321 2.680 -3.213 1.00 0.00 C ATOM 344 C GLU A 24 -7.202 2.177 -4.353 1.00 0.00 C ATOM 345 O GLU A 24 -6.856 1.217 -5.042 1.00 0.00 O ATOM 346 CB GLU A 24 -5.204 3.564 -3.770 1.00 0.00 C ATOM 347 CG GLU A 24 -4.444 4.330 -2.700 1.00 0.00 C ATOM 348 CD GLU A 24 -4.211 3.508 -1.448 1.00 0.00 C ATOM 349 OE1 GLU A 24 -3.295 2.659 -1.459 1.00 0.00 O ATOM 350 OE2 GLU A 24 -4.943 3.712 -0.458 1.00 0.00 O ATOM 0 H GLU A 24 -5.061 1.022 -2.969 1.00 0.00 H new ATOM 0 HA GLU A 24 -6.937 3.269 -2.534 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -4.503 2.942 -4.327 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -5.632 4.274 -4.478 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -3.484 4.652 -3.102 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -4.999 5.231 -2.440 1.00 0.00 H new ATOM 357 N MET A 25 -8.343 2.831 -4.544 1.00 0.00 N ATOM 358 CA MET A 25 -9.274 2.451 -5.600 1.00 0.00 C ATOM 359 C MET A 25 -8.661 2.689 -6.977 1.00 0.00 C ATOM 360 O MET A 25 -8.873 1.909 -7.904 1.00 0.00 O ATOM 361 CB MET A 25 -10.579 3.238 -5.467 1.00 0.00 C ATOM 362 CG MET A 25 -10.388 4.745 -5.515 1.00 0.00 C ATOM 363 SD MET A 25 -11.868 5.649 -5.023 1.00 0.00 S ATOM 364 CE MET A 25 -11.141 7.099 -4.262 1.00 0.00 C ATOM 0 H MET A 25 -8.645 3.626 -3.981 1.00 0.00 H new ATOM 0 HA MET A 25 -9.488 1.387 -5.496 1.00 0.00 H new ATOM 0 HB2 MET A 25 -11.256 2.940 -6.267 1.00 0.00 H new ATOM 0 HB3 MET A 25 -11.060 2.971 -4.526 1.00 0.00 H new ATOM 0 HG2 MET A 25 -9.562 5.024 -4.860 1.00 0.00 H new ATOM 0 HG3 MET A 25 -10.106 5.040 -6.526 1.00 0.00 H new ATOM 0 HE1 MET A 25 -11.932 7.758 -3.906 1.00 0.00 H new ATOM 0 HE2 MET A 25 -10.517 6.795 -3.422 1.00 0.00 H new ATOM 0 HE3 MET A 25 -10.531 7.627 -4.995 1.00 0.00 H new ATOM 374 N MET A 26 -7.901 3.772 -7.102 1.00 0.00 N ATOM 375 CA MET A 26 -7.257 4.112 -8.365 1.00 0.00 C ATOM 376 C MET A 26 -5.809 3.632 -8.384 1.00 0.00 C ATOM 377 O MET A 26 -5.115 3.678 -7.368 1.00 0.00 O ATOM 378 CB MET A 26 -7.308 5.623 -8.598 1.00 0.00 C ATOM 379 CG MET A 26 -6.342 6.406 -7.724 1.00 0.00 C ATOM 380 SD MET A 26 -5.995 8.052 -8.373 1.00 0.00 S ATOM 381 CE MET A 26 -5.674 8.953 -6.859 1.00 0.00 C ATOM 0 H MET A 26 -7.716 4.429 -6.344 1.00 0.00 H new ATOM 0 HA MET A 26 -7.799 3.609 -9.166 1.00 0.00 H new ATOM 0 HB2 MET A 26 -7.086 5.828 -9.645 1.00 0.00 H new ATOM 0 HB3 MET A 26 -8.322 5.977 -8.412 1.00 0.00 H new ATOM 0 HG2 MET A 26 -6.757 6.496 -6.720 1.00 0.00 H new ATOM 0 HG3 MET A 26 -5.408 5.851 -7.634 1.00 0.00 H new ATOM 0 HE1 MET A 26 -4.889 9.688 -7.033 1.00 0.00 H new ATOM 0 HE2 MET A 26 -6.583 9.462 -6.539 1.00 0.00 H new ATOM 0 HE3 MET A 26 -5.355 8.258 -6.083 1.00 0.00 H new ATOM 391 N LYS A 27 -5.359 3.170 -9.546 1.00 0.00 N ATOM 392 CA LYS A 27 -3.994 2.681 -9.698 1.00 0.00 C ATOM 393 C LYS A 27 -2.998 3.837 -9.685 1.00 0.00 C ATOM 394 O LYS A 27 -3.153 4.811 -10.423 1.00 0.00 O ATOM 395 CB LYS A 27 -3.856 1.890 -11.001 1.00 0.00 C ATOM 396 CG LYS A 27 -2.806 0.793 -10.938 1.00 0.00 C ATOM 397 CD LYS A 27 -2.836 -0.079 -12.181 1.00 0.00 C ATOM 398 CE LYS A 27 -2.405 -1.505 -11.872 1.00 0.00 C ATOM 399 NZ LYS A 27 -0.922 -1.640 -11.836 1.00 0.00 N ATOM 0 H LYS A 27 -5.920 3.124 -10.396 1.00 0.00 H new ATOM 0 HA LYS A 27 -3.774 2.024 -8.856 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -4.819 1.445 -11.250 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -3.604 2.577 -11.809 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -1.818 1.240 -10.830 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -2.975 0.176 -10.055 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -3.843 -0.084 -12.599 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -2.178 0.345 -12.940 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -2.821 -1.810 -10.912 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -2.813 -2.179 -12.625 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -0.668 -2.626 -11.623 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -0.527 -1.373 -12.760 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -0.534 -1.016 -11.100 1.00 0.00 H new ATOM 413 N LEU A 28 -1.976 3.722 -8.845 1.00 0.00 N ATOM 414 CA LEU A 28 -0.953 4.756 -8.737 1.00 0.00 C ATOM 415 C LEU A 28 0.444 4.155 -8.852 1.00 0.00 C ATOM 416 O LEU A 28 1.021 3.703 -7.862 1.00 0.00 O ATOM 417 CB LEU A 28 -1.092 5.503 -7.410 1.00 0.00 C ATOM 418 CG LEU A 28 -2.426 6.213 -7.176 1.00 0.00 C ATOM 419 CD1 LEU A 28 -2.744 6.276 -5.690 1.00 0.00 C ATOM 420 CD2 LEU A 28 -2.398 7.611 -7.777 1.00 0.00 C ATOM 0 H LEU A 28 -1.833 2.922 -8.228 1.00 0.00 H new ATOM 0 HA LEU A 28 -1.094 5.459 -9.558 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -0.934 4.793 -6.598 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -0.294 6.242 -7.347 1.00 0.00 H new ATOM 0 HG LEU A 28 -3.212 5.642 -7.671 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -3.697 6.785 -5.543 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -2.807 5.265 -5.288 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -1.957 6.824 -5.172 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -3.355 8.102 -7.601 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -1.602 8.191 -7.311 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -2.217 7.542 -8.850 1.00 0.00 H new ATOM 432 N THR A 29 0.985 4.154 -10.066 1.00 0.00 N ATOM 433 CA THR A 29 2.315 3.610 -10.310 1.00 0.00 C ATOM 434 C THR A 29 3.347 4.723 -10.453 1.00 0.00 C ATOM 435 O THR A 29 3.135 5.690 -11.186 1.00 0.00 O ATOM 436 CB THR A 29 2.340 2.736 -11.578 1.00 0.00 C ATOM 437 OG1 THR A 29 1.330 1.724 -11.496 1.00 0.00 O ATOM 438 CG2 THR A 29 3.703 2.084 -11.760 1.00 0.00 C ATOM 0 H THR A 29 0.522 4.524 -10.896 1.00 0.00 H new ATOM 0 HA THR A 29 2.567 2.993 -9.447 1.00 0.00 H new ATOM 0 HB THR A 29 2.143 3.377 -12.437 1.00 0.00 H new ATOM 0 HG1 THR A 29 1.352 1.174 -12.307 1.00 0.00 H new ATOM 0 HG21 THR A 29 3.696 1.472 -12.662 1.00 0.00 H new ATOM 0 HG22 THR A 29 4.467 2.856 -11.852 1.00 0.00 H new ATOM 0 HG23 THR A 29 3.924 1.456 -10.897 1.00 0.00 H new ATOM 446 N CYS A 30 4.465 4.580 -9.750 1.00 0.00 N ATOM 447 CA CYS A 30 5.531 5.573 -9.799 1.00 0.00 C ATOM 448 C CYS A 30 5.969 5.831 -11.238 1.00 0.00 C ATOM 449 O CYS A 30 5.591 5.100 -12.152 1.00 0.00 O ATOM 450 CB CYS A 30 6.728 5.109 -8.965 1.00 0.00 C ATOM 451 SG CYS A 30 7.823 6.459 -8.420 1.00 0.00 S ATOM 0 H CYS A 30 4.656 3.786 -9.139 1.00 0.00 H new ATOM 0 HA CYS A 30 5.146 6.504 -9.383 1.00 0.00 H new ATOM 0 HB2 CYS A 30 6.361 4.576 -8.088 1.00 0.00 H new ATOM 0 HB3 CYS A 30 7.310 4.397 -9.550 1.00 0.00 H new ATOM 0 HG CYS A 30 7.432 7.578 -8.954 1.00 0.00 H new ATOM 456 N GLU A 31 6.769 6.876 -11.429 1.00 0.00 N ATOM 457 CA GLU A 31 7.257 7.230 -12.756 1.00 0.00 C ATOM 458 C GLU A 31 8.738 6.892 -12.899 1.00 0.00 C ATOM 459 O GLU A 31 9.292 6.931 -13.998 1.00 0.00 O ATOM 460 CB GLU A 31 7.035 8.720 -13.024 1.00 0.00 C ATOM 461 CG GLU A 31 8.006 9.624 -12.283 1.00 0.00 C ATOM 462 CD GLU A 31 7.493 10.036 -10.917 1.00 0.00 C ATOM 463 OE1 GLU A 31 7.253 9.142 -10.078 1.00 0.00 O ATOM 464 OE2 GLU A 31 7.330 11.253 -10.687 1.00 0.00 O ATOM 0 H GLU A 31 7.092 7.491 -10.682 1.00 0.00 H new ATOM 0 HA GLU A 31 6.697 6.649 -13.488 1.00 0.00 H new ATOM 0 HB2 GLU A 31 7.124 8.905 -14.094 1.00 0.00 H new ATOM 0 HB3 GLU A 31 6.017 8.984 -12.739 1.00 0.00 H new ATOM 0 HG2 GLU A 31 8.960 9.110 -12.169 1.00 0.00 H new ATOM 0 HG3 GLU A 31 8.194 10.516 -12.880 1.00 0.00 H new ATOM 471 N ARG A 32 9.374 6.560 -11.780 1.00 0.00 N ATOM 472 CA ARG A 32 10.791 6.217 -11.779 1.00 0.00 C ATOM 473 C ARG A 32 10.984 4.708 -11.660 1.00 0.00 C ATOM 474 O ARG A 32 11.617 4.083 -12.512 1.00 0.00 O ATOM 475 CB ARG A 32 11.509 6.926 -10.630 1.00 0.00 C ATOM 476 CG ARG A 32 11.510 8.441 -10.754 1.00 0.00 C ATOM 477 CD ARG A 32 11.998 9.104 -9.476 1.00 0.00 C ATOM 478 NE ARG A 32 11.904 10.560 -9.544 1.00 0.00 N ATOM 479 CZ ARG A 32 12.437 11.374 -8.640 1.00 0.00 C ATOM 480 NH1 ARG A 32 13.099 10.878 -7.604 1.00 0.00 N ATOM 481 NH2 ARG A 32 12.308 12.689 -8.772 1.00 0.00 N ATOM 0 H ARG A 32 8.930 6.521 -10.862 1.00 0.00 H new ATOM 0 HA ARG A 32 11.220 6.548 -12.725 1.00 0.00 H new ATOM 0 HB2 ARG A 32 11.034 6.647 -9.689 1.00 0.00 H new ATOM 0 HB3 ARG A 32 12.539 6.573 -10.584 1.00 0.00 H new ATOM 0 HG2 ARG A 32 12.148 8.739 -11.586 1.00 0.00 H new ATOM 0 HG3 ARG A 32 10.503 8.789 -10.984 1.00 0.00 H new ATOM 0 HD2 ARG A 32 11.410 8.742 -8.633 1.00 0.00 H new ATOM 0 HD3 ARG A 32 13.033 8.816 -9.290 1.00 0.00 H new ATOM 0 HE ARG A 32 11.401 10.974 -10.329 1.00 0.00 H new ATOM 0 HH11 ARG A 32 13.200 9.868 -7.499 1.00 0.00 H new ATOM 0 HH12 ARG A 32 13.507 11.506 -6.912 1.00 0.00 H new ATOM 0 HH21 ARG A 32 11.799 13.074 -9.568 1.00 0.00 H new ATOM 0 HH22 ARG A 32 12.717 13.314 -8.078 1.00 0.00 H new ATOM 495 N CYS A 33 10.436 4.128 -10.598 1.00 0.00 N ATOM 496 CA CYS A 33 10.548 2.693 -10.366 1.00 0.00 C ATOM 497 C CYS A 33 9.464 1.933 -11.125 1.00 0.00 C ATOM 498 O CYS A 33 9.629 0.758 -11.453 1.00 0.00 O ATOM 499 CB CYS A 33 10.448 2.388 -8.870 1.00 0.00 C ATOM 500 SG CYS A 33 9.029 3.176 -8.044 1.00 0.00 S ATOM 0 H CYS A 33 9.909 4.630 -9.883 1.00 0.00 H new ATOM 0 HA CYS A 33 11.521 2.366 -10.733 1.00 0.00 H new ATOM 0 HB2 CYS A 33 10.380 1.309 -8.734 1.00 0.00 H new ATOM 0 HB3 CYS A 33 11.366 2.714 -8.381 1.00 0.00 H new ATOM 0 HG CYS A 33 8.990 4.437 -8.357 1.00 0.00 H new ATOM 505 N SER A 34 8.355 2.612 -11.401 1.00 0.00 N ATOM 506 CA SER A 34 7.242 2.001 -12.118 1.00 0.00 C ATOM 507 C SER A 34 6.551 0.950 -11.254 1.00 0.00 C ATOM 508 O SER A 34 6.133 -0.097 -11.747 1.00 0.00 O ATOM 509 CB SER A 34 7.734 1.365 -13.419 1.00 0.00 C ATOM 510 OG SER A 34 8.540 2.268 -14.156 1.00 0.00 O ATOM 0 H SER A 34 8.203 3.586 -11.139 1.00 0.00 H new ATOM 0 HA SER A 34 6.521 2.783 -12.355 1.00 0.00 H new ATOM 0 HB2 SER A 34 8.305 0.464 -13.194 1.00 0.00 H new ATOM 0 HB3 SER A 34 6.880 1.059 -14.023 1.00 0.00 H new ATOM 0 HG SER A 34 8.843 1.837 -14.982 1.00 0.00 H new ATOM 516 N ARG A 35 6.436 1.238 -9.961 1.00 0.00 N ATOM 517 CA ARG A 35 5.798 0.319 -9.028 1.00 0.00 C ATOM 518 C ARG A 35 4.522 0.927 -8.453 1.00 0.00 C ATOM 519 O ARG A 35 4.354 2.145 -8.440 1.00 0.00 O ATOM 520 CB ARG A 35 6.760 -0.040 -7.894 1.00 0.00 C ATOM 521 CG ARG A 35 7.849 -1.017 -8.306 1.00 0.00 C ATOM 522 CD ARG A 35 8.616 -1.537 -7.100 1.00 0.00 C ATOM 523 NE ARG A 35 9.827 -0.762 -6.845 1.00 0.00 N ATOM 524 CZ ARG A 35 10.411 -0.681 -5.655 1.00 0.00 C ATOM 525 NH1 ARG A 35 9.897 -1.324 -4.616 1.00 0.00 N ATOM 526 NH2 ARG A 35 11.511 0.045 -5.502 1.00 0.00 N ATOM 0 H ARG A 35 6.777 2.101 -9.537 1.00 0.00 H new ATOM 0 HA ARG A 35 5.535 -0.588 -9.573 1.00 0.00 H new ATOM 0 HB2 ARG A 35 7.225 0.873 -7.520 1.00 0.00 H new ATOM 0 HB3 ARG A 35 6.192 -0.469 -7.069 1.00 0.00 H new ATOM 0 HG2 ARG A 35 7.404 -1.854 -8.844 1.00 0.00 H new ATOM 0 HG3 ARG A 35 8.538 -0.527 -8.993 1.00 0.00 H new ATOM 0 HD2 ARG A 35 7.973 -1.505 -6.220 1.00 0.00 H new ATOM 0 HD3 ARG A 35 8.882 -2.582 -7.262 1.00 0.00 H new ATOM 0 HE ARG A 35 10.248 -0.255 -7.624 1.00 0.00 H new ATOM 0 HH11 ARG A 35 9.051 -1.883 -4.729 1.00 0.00 H new ATOM 0 HH12 ARG A 35 10.347 -1.260 -3.703 1.00 0.00 H new ATOM 0 HH21 ARG A 35 11.909 0.542 -6.299 1.00 0.00 H new ATOM 0 HH22 ARG A 35 11.958 0.106 -4.587 1.00 0.00 H new ATOM 540 N ASN A 36 3.625 0.068 -7.979 1.00 0.00 N ATOM 541 CA ASN A 36 2.363 0.520 -7.404 1.00 0.00 C ATOM 542 C ASN A 36 2.573 1.072 -5.997 1.00 0.00 C ATOM 543 O ASN A 36 3.426 0.591 -5.250 1.00 0.00 O ATOM 544 CB ASN A 36 1.354 -0.629 -7.367 1.00 0.00 C ATOM 545 CG ASN A 36 -0.003 -0.191 -6.851 1.00 0.00 C ATOM 546 OD1 ASN A 36 -0.434 -0.605 -5.775 1.00 0.00 O ATOM 547 ND2 ASN A 36 -0.684 0.652 -7.620 1.00 0.00 N ATOM 0 H ASN A 36 3.749 -0.944 -7.982 1.00 0.00 H new ATOM 0 HA ASN A 36 1.971 1.318 -8.034 1.00 0.00 H new ATOM 0 HB2 ASN A 36 1.242 -1.043 -8.369 1.00 0.00 H new ATOM 0 HB3 ASN A 36 1.740 -1.428 -6.733 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -1.603 0.982 -7.326 1.00 0.00 H new ATOM 0 HD22 ASN A 36 -0.288 0.969 -8.505 1.00 0.00 H new ATOM 554 N PHE A 37 1.790 2.086 -5.642 1.00 0.00 N ATOM 555 CA PHE A 37 1.891 2.704 -4.325 1.00 0.00 C ATOM 556 C PHE A 37 0.628 3.497 -3.999 1.00 0.00 C ATOM 557 O PHE A 37 -0.246 3.671 -4.848 1.00 0.00 O ATOM 558 CB PHE A 37 3.114 3.621 -4.260 1.00 0.00 C ATOM 559 CG PHE A 37 4.397 2.936 -4.633 1.00 0.00 C ATOM 560 CD1 PHE A 37 5.009 2.057 -3.754 1.00 0.00 C ATOM 561 CD2 PHE A 37 4.991 3.170 -5.863 1.00 0.00 C ATOM 562 CE1 PHE A 37 6.191 1.425 -4.095 1.00 0.00 C ATOM 563 CE2 PHE A 37 6.172 2.541 -6.209 1.00 0.00 C ATOM 564 CZ PHE A 37 6.772 1.667 -5.324 1.00 0.00 C ATOM 0 H PHE A 37 1.079 2.497 -6.248 1.00 0.00 H new ATOM 0 HA PHE A 37 2.002 1.910 -3.586 1.00 0.00 H new ATOM 0 HB2 PHE A 37 2.958 4.470 -4.926 1.00 0.00 H new ATOM 0 HB3 PHE A 37 3.205 4.021 -3.250 1.00 0.00 H new ATOM 0 HD1 PHE A 37 4.558 1.863 -2.792 1.00 0.00 H new ATOM 0 HD2 PHE A 37 4.526 3.852 -6.559 1.00 0.00 H new ATOM 0 HE1 PHE A 37 6.659 0.743 -3.401 1.00 0.00 H new ATOM 0 HE2 PHE A 37 6.625 2.733 -7.170 1.00 0.00 H new ATOM 0 HZ PHE A 37 7.694 1.174 -5.593 1.00 0.00 H new ATOM 574 N CYS A 38 0.540 3.976 -2.762 1.00 0.00 N ATOM 575 CA CYS A 38 -0.614 4.750 -2.322 1.00 0.00 C ATOM 576 C CYS A 38 -0.327 6.247 -2.399 1.00 0.00 C ATOM 577 O CYS A 38 0.817 6.678 -2.251 1.00 0.00 O ATOM 578 CB CYS A 38 -0.995 4.366 -0.891 1.00 0.00 C ATOM 579 SG CYS A 38 0.218 4.881 0.366 1.00 0.00 S ATOM 0 H CYS A 38 1.255 3.841 -2.047 1.00 0.00 H new ATOM 0 HA CYS A 38 -1.447 4.523 -2.987 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -1.961 4.811 -0.652 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -1.120 3.285 -0.838 1.00 0.00 H new ATOM 0 HG CYS A 38 0.347 3.941 1.255 1.00 0.00 H new ATOM 584 N ILE A 39 -1.373 7.033 -2.632 1.00 0.00 N ATOM 585 CA ILE A 39 -1.233 8.480 -2.728 1.00 0.00 C ATOM 586 C ILE A 39 -0.166 8.994 -1.768 1.00 0.00 C ATOM 587 O ILE A 39 0.626 9.872 -2.114 1.00 0.00 O ATOM 588 CB ILE A 39 -2.564 9.195 -2.428 1.00 0.00 C ATOM 589 CG1 ILE A 39 -3.533 9.028 -3.601 1.00 0.00 C ATOM 590 CG2 ILE A 39 -2.321 10.669 -2.141 1.00 0.00 C ATOM 591 CD1 ILE A 39 -4.921 9.558 -3.317 1.00 0.00 C ATOM 0 H ILE A 39 -2.326 6.692 -2.758 1.00 0.00 H new ATOM 0 HA ILE A 39 -0.933 8.701 -3.753 1.00 0.00 H new ATOM 0 HB ILE A 39 -3.011 8.742 -1.543 1.00 0.00 H new ATOM 0 HG12 ILE A 39 -3.128 9.542 -4.473 1.00 0.00 H new ATOM 0 HG13 ILE A 39 -3.602 7.971 -3.858 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -3.271 11.160 -1.931 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -1.663 10.768 -1.278 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -1.855 11.137 -3.008 1.00 0.00 H new ATOM 0 HD11 ILE A 39 -5.554 9.407 -4.191 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -5.346 9.027 -2.465 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -4.865 10.623 -3.090 1.00 0.00 H new ATOM 603 N LYS A 40 -0.148 8.441 -0.560 1.00 0.00 N ATOM 604 CA LYS A 40 0.824 8.840 0.451 1.00 0.00 C ATOM 605 C LYS A 40 2.244 8.517 -0.002 1.00 0.00 C ATOM 606 O LYS A 40 3.149 9.343 0.119 1.00 0.00 O ATOM 607 CB LYS A 40 0.528 8.138 1.778 1.00 0.00 C ATOM 608 CG LYS A 40 -0.420 8.911 2.677 1.00 0.00 C ATOM 609 CD LYS A 40 -1.868 8.528 2.422 1.00 0.00 C ATOM 610 CE LYS A 40 -2.172 7.127 2.933 1.00 0.00 C ATOM 611 NZ LYS A 40 -2.670 7.145 4.336 1.00 0.00 N ATOM 0 H LYS A 40 -0.796 7.714 -0.257 1.00 0.00 H new ATOM 0 HA LYS A 40 0.743 9.918 0.592 1.00 0.00 H new ATOM 0 HB2 LYS A 40 0.101 7.156 1.573 1.00 0.00 H new ATOM 0 HB3 LYS A 40 1.465 7.973 2.309 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -0.171 8.719 3.721 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -0.291 9.980 2.510 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -2.527 9.246 2.911 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -2.077 8.580 1.353 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -2.917 6.659 2.289 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -1.271 6.516 2.875 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -2.866 6.172 4.647 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -1.949 7.568 4.955 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -3.544 7.707 4.387 1.00 0.00 H new ATOM 625 N HIS A 41 2.433 7.309 -0.526 1.00 0.00 N ATOM 626 CA HIS A 41 3.743 6.878 -0.999 1.00 0.00 C ATOM 627 C HIS A 41 3.798 6.881 -2.524 1.00 0.00 C ATOM 628 O HIS A 41 4.655 6.232 -3.125 1.00 0.00 O ATOM 629 CB HIS A 41 4.066 5.481 -0.468 1.00 0.00 C ATOM 630 CG HIS A 41 4.078 5.396 1.027 1.00 0.00 C ATOM 631 ND1 HIS A 41 3.733 4.254 1.719 1.00 0.00 N ATOM 632 CD2 HIS A 41 4.398 6.320 1.963 1.00 0.00 C ATOM 633 CE1 HIS A 41 3.839 4.480 3.016 1.00 0.00 C ATOM 634 NE2 HIS A 41 4.241 5.726 3.191 1.00 0.00 N ATOM 0 H HIS A 41 1.696 6.613 -0.633 1.00 0.00 H new ATOM 0 HA HIS A 41 4.487 7.582 -0.625 1.00 0.00 H new ATOM 0 HB2 HIS A 41 3.333 4.775 -0.858 1.00 0.00 H new ATOM 0 HB3 HIS A 41 5.040 5.173 -0.849 1.00 0.00 H new ATOM 0 HD1 HIS A 41 3.442 3.373 1.296 1.00 0.00 H new ATOM 0 HD2 HIS A 41 4.717 7.335 1.778 1.00 0.00 H new ATOM 0 HE1 HIS A 41 3.632 3.767 3.800 1.00 0.00 H new ATOM 642 N ARG A 42 2.879 7.614 -3.143 1.00 0.00 N ATOM 643 CA ARG A 42 2.821 7.699 -4.597 1.00 0.00 C ATOM 644 C ARG A 42 3.989 8.518 -5.140 1.00 0.00 C ATOM 645 O ARG A 42 4.465 8.280 -6.251 1.00 0.00 O ATOM 646 CB ARG A 42 1.497 8.323 -5.041 1.00 0.00 C ATOM 647 CG ARG A 42 1.589 9.072 -6.360 1.00 0.00 C ATOM 648 CD ARG A 42 1.688 8.116 -7.538 1.00 0.00 C ATOM 649 NE ARG A 42 2.468 8.679 -8.637 1.00 0.00 N ATOM 650 CZ ARG A 42 2.265 8.375 -9.914 1.00 0.00 C ATOM 651 NH1 ARG A 42 1.312 7.517 -10.251 1.00 0.00 N ATOM 652 NH2 ARG A 42 3.016 8.929 -10.857 1.00 0.00 N ATOM 0 H ARG A 42 2.164 8.158 -2.660 1.00 0.00 H new ATOM 0 HA ARG A 42 2.890 6.688 -4.998 1.00 0.00 H new ATOM 0 HB2 ARG A 42 0.747 7.537 -5.131 1.00 0.00 H new ATOM 0 HB3 ARG A 42 1.150 9.008 -4.267 1.00 0.00 H new ATOM 0 HG2 ARG A 42 0.713 9.709 -6.480 1.00 0.00 H new ATOM 0 HG3 ARG A 42 2.460 9.727 -6.348 1.00 0.00 H new ATOM 0 HD2 ARG A 42 2.146 7.183 -7.210 1.00 0.00 H new ATOM 0 HD3 ARG A 42 0.686 7.872 -7.892 1.00 0.00 H new ATOM 0 HE ARG A 42 3.209 9.342 -8.411 1.00 0.00 H new ATOM 0 HH11 ARG A 42 0.733 7.089 -9.529 1.00 0.00 H new ATOM 0 HH12 ARG A 42 1.158 7.285 -11.232 1.00 0.00 H new ATOM 0 HH21 ARG A 42 3.750 9.589 -10.602 1.00 0.00 H new ATOM 0 HH22 ARG A 42 2.859 8.695 -11.837 1.00 0.00 H new ATOM 666 N HIS A 43 4.446 9.484 -4.350 1.00 0.00 N ATOM 667 CA HIS A 43 5.558 10.338 -4.751 1.00 0.00 C ATOM 668 C HIS A 43 6.894 9.684 -4.415 1.00 0.00 C ATOM 669 O HIS A 43 7.054 9.037 -3.380 1.00 0.00 O ATOM 670 CB HIS A 43 5.456 11.700 -4.063 1.00 0.00 C ATOM 671 CG HIS A 43 5.968 12.833 -4.898 1.00 0.00 C ATOM 672 ND1 HIS A 43 7.253 13.323 -4.796 1.00 0.00 N ATOM 673 CD2 HIS A 43 5.361 13.571 -5.856 1.00 0.00 C ATOM 674 CE1 HIS A 43 7.413 14.315 -5.653 1.00 0.00 C ATOM 675 NE2 HIS A 43 6.280 14.485 -6.310 1.00 0.00 N ATOM 0 H HIS A 43 4.063 9.695 -3.428 1.00 0.00 H new ATOM 0 HA HIS A 43 5.504 10.479 -5.830 1.00 0.00 H new ATOM 0 HB2 HIS A 43 4.414 11.891 -3.806 1.00 0.00 H new ATOM 0 HB3 HIS A 43 6.014 11.668 -3.127 1.00 0.00 H new ATOM 0 HD2 HIS A 43 4.343 13.462 -6.200 1.00 0.00 H new ATOM 0 HE1 HIS A 43 8.317 14.890 -5.793 1.00 0.00 H new ATOM 0 HE2 HIS A 43 6.114 15.182 -7.036 1.00 0.00 H new ATOM 683 N PRO A 44 7.879 9.854 -5.310 1.00 0.00 N ATOM 684 CA PRO A 44 9.219 9.287 -5.130 1.00 0.00 C ATOM 685 C PRO A 44 9.991 9.969 -4.006 1.00 0.00 C ATOM 686 O PRO A 44 11.166 9.677 -3.779 1.00 0.00 O ATOM 687 CB PRO A 44 9.897 9.546 -6.478 1.00 0.00 C ATOM 688 CG PRO A 44 9.182 10.725 -7.041 1.00 0.00 C ATOM 689 CD PRO A 44 7.760 10.613 -6.566 1.00 0.00 C ATOM 0 HA PRO A 44 9.182 8.234 -4.851 1.00 0.00 H new ATOM 0 HB2 PRO A 44 10.960 9.750 -6.354 1.00 0.00 H new ATOM 0 HB3 PRO A 44 9.813 8.681 -7.136 1.00 0.00 H new ATOM 0 HG2 PRO A 44 9.635 11.656 -6.700 1.00 0.00 H new ATOM 0 HG3 PRO A 44 9.231 10.727 -8.130 1.00 0.00 H new ATOM 0 HD2 PRO A 44 7.313 11.593 -6.402 1.00 0.00 H new ATOM 0 HD3 PRO A 44 7.134 10.094 -7.291 1.00 0.00 H new ATOM 697 N LEU A 45 9.324 10.878 -3.303 1.00 0.00 N ATOM 698 CA LEU A 45 9.947 11.601 -2.200 1.00 0.00 C ATOM 699 C LEU A 45 9.477 11.055 -0.856 1.00 0.00 C ATOM 700 O LEU A 45 10.168 11.185 0.154 1.00 0.00 O ATOM 701 CB LEU A 45 9.627 13.094 -2.298 1.00 0.00 C ATOM 702 CG LEU A 45 10.288 13.848 -3.452 1.00 0.00 C ATOM 703 CD1 LEU A 45 9.627 15.203 -3.652 1.00 0.00 C ATOM 704 CD2 LEU A 45 11.779 14.012 -3.198 1.00 0.00 C ATOM 0 H LEU A 45 8.352 11.132 -3.477 1.00 0.00 H new ATOM 0 HA LEU A 45 11.026 11.462 -2.270 1.00 0.00 H new ATOM 0 HB2 LEU A 45 8.547 13.208 -2.387 1.00 0.00 H new ATOM 0 HB3 LEU A 45 9.922 13.570 -1.363 1.00 0.00 H new ATOM 0 HG LEU A 45 10.158 13.265 -4.364 1.00 0.00 H new ATOM 0 HD11 LEU A 45 10.111 15.725 -4.477 1.00 0.00 H new ATOM 0 HD12 LEU A 45 8.571 15.062 -3.881 1.00 0.00 H new ATOM 0 HD13 LEU A 45 9.725 15.794 -2.741 1.00 0.00 H new ATOM 0 HD21 LEU A 45 12.233 14.551 -4.030 1.00 0.00 H new ATOM 0 HD22 LEU A 45 11.931 14.573 -2.276 1.00 0.00 H new ATOM 0 HD23 LEU A 45 12.243 13.030 -3.106 1.00 0.00 H new ATOM 716 N ASP A 46 8.298 10.442 -0.852 1.00 0.00 N ATOM 717 CA ASP A 46 7.736 9.873 0.368 1.00 0.00 C ATOM 718 C ASP A 46 7.842 8.352 0.356 1.00 0.00 C ATOM 719 O ASP A 46 7.061 7.659 1.010 1.00 0.00 O ATOM 720 CB ASP A 46 6.274 10.294 0.526 1.00 0.00 C ATOM 721 CG ASP A 46 6.132 11.698 1.081 1.00 0.00 C ATOM 722 OD1 ASP A 46 6.658 12.640 0.453 1.00 0.00 O ATOM 723 OD2 ASP A 46 5.495 11.853 2.144 1.00 0.00 O ATOM 0 H ASP A 46 7.713 10.326 -1.680 1.00 0.00 H new ATOM 0 HA ASP A 46 8.308 10.253 1.214 1.00 0.00 H new ATOM 0 HB2 ASP A 46 5.776 10.237 -0.442 1.00 0.00 H new ATOM 0 HB3 ASP A 46 5.766 9.592 1.187 1.00 0.00 H new ATOM 728 N HIS A 47 8.814 7.837 -0.391 1.00 0.00 N ATOM 729 CA HIS A 47 9.022 6.396 -0.488 1.00 0.00 C ATOM 730 C HIS A 47 10.386 6.084 -1.095 1.00 0.00 C ATOM 731 O HIS A 47 10.783 6.683 -2.095 1.00 0.00 O ATOM 732 CB HIS A 47 7.918 5.756 -1.329 1.00 0.00 C ATOM 733 CG HIS A 47 8.198 5.774 -2.800 1.00 0.00 C ATOM 734 ND1 HIS A 47 7.392 6.423 -3.712 1.00 0.00 N ATOM 735 CD2 HIS A 47 9.204 5.220 -3.516 1.00 0.00 C ATOM 736 CE1 HIS A 47 7.890 6.265 -4.926 1.00 0.00 C ATOM 737 NE2 HIS A 47 8.989 5.539 -4.835 1.00 0.00 N ATOM 0 H HIS A 47 9.470 8.396 -0.938 1.00 0.00 H new ATOM 0 HA HIS A 47 8.988 5.980 0.519 1.00 0.00 H new ATOM 0 HB2 HIS A 47 7.779 4.724 -1.007 1.00 0.00 H new ATOM 0 HB3 HIS A 47 6.980 6.278 -1.140 1.00 0.00 H new ATOM 0 HD1 HIS A 47 6.545 6.943 -3.485 1.00 0.00 H new ATOM 0 HD2 HIS A 47 10.023 4.636 -3.124 1.00 0.00 H new ATOM 0 HE1 HIS A 47 7.469 6.662 -5.838 1.00 0.00 H new ATOM 745 N ASP A 48 11.099 5.144 -0.484 1.00 0.00 N ATOM 746 CA ASP A 48 12.419 4.753 -0.965 1.00 0.00 C ATOM 747 C ASP A 48 12.364 4.348 -2.435 1.00 0.00 C ATOM 748 O ASP A 48 12.187 3.173 -2.760 1.00 0.00 O ATOM 749 CB ASP A 48 12.969 3.599 -0.125 1.00 0.00 C ATOM 750 CG ASP A 48 14.483 3.530 -0.157 1.00 0.00 C ATOM 751 OD1 ASP A 48 15.125 4.169 0.703 1.00 0.00 O ATOM 752 OD2 ASP A 48 15.027 2.836 -1.041 1.00 0.00 O ATOM 0 H ASP A 48 10.785 4.639 0.345 1.00 0.00 H new ATOM 0 HA ASP A 48 13.083 5.612 -0.869 1.00 0.00 H new ATOM 0 HB2 ASP A 48 12.635 3.713 0.906 1.00 0.00 H new ATOM 0 HB3 ASP A 48 12.557 2.658 -0.491 1.00 0.00 H new ATOM 757 N CYS A 49 12.516 5.327 -3.319 1.00 0.00 N ATOM 758 CA CYS A 49 12.482 5.075 -4.754 1.00 0.00 C ATOM 759 C CYS A 49 13.810 4.498 -5.237 1.00 0.00 C ATOM 760 O CYS A 49 14.860 5.121 -5.086 1.00 0.00 O ATOM 761 CB CYS A 49 12.168 6.365 -5.514 1.00 0.00 C ATOM 762 SG CYS A 49 11.629 6.104 -7.234 1.00 0.00 S ATOM 0 H CYS A 49 12.664 6.304 -3.066 1.00 0.00 H new ATOM 0 HA CYS A 49 11.696 4.346 -4.950 1.00 0.00 H new ATOM 0 HB2 CYS A 49 11.389 6.908 -4.979 1.00 0.00 H new ATOM 0 HB3 CYS A 49 13.055 6.998 -5.515 1.00 0.00 H new ATOM 0 HG CYS A 49 10.809 5.097 -7.284 1.00 0.00 H new ATOM 767 N SER A 50 13.754 3.303 -5.817 1.00 0.00 N ATOM 768 CA SER A 50 14.952 2.640 -6.318 1.00 0.00 C ATOM 769 C SER A 50 15.196 2.993 -7.782 1.00 0.00 C ATOM 770 O SER A 50 16.304 3.367 -8.166 1.00 0.00 O ATOM 771 CB SER A 50 14.824 1.124 -6.162 1.00 0.00 C ATOM 772 OG SER A 50 16.095 0.519 -5.996 1.00 0.00 O ATOM 0 H SER A 50 12.892 2.775 -5.951 1.00 0.00 H new ATOM 0 HA SER A 50 15.802 2.988 -5.732 1.00 0.00 H new ATOM 0 HB2 SER A 50 14.194 0.896 -5.302 1.00 0.00 H new ATOM 0 HB3 SER A 50 14.330 0.705 -7.039 1.00 0.00 H new ATOM 0 HG SER A 50 15.986 -0.450 -5.897 1.00 0.00 H new ATOM 778 N GLY A 51 14.152 2.872 -8.596 1.00 0.00 N ATOM 779 CA GLY A 51 14.272 3.182 -10.009 1.00 0.00 C ATOM 780 C GLY A 51 14.806 2.014 -10.815 1.00 0.00 C ATOM 781 O GLY A 51 15.761 1.355 -10.406 1.00 0.00 O ATOM 0 H GLY A 51 13.225 2.565 -8.302 1.00 0.00 H new ATOM 0 HA2 GLY A 51 13.296 3.472 -10.398 1.00 0.00 H new ATOM 0 HA3 GLY A 51 14.933 4.039 -10.135 1.00 0.00 H new