USER MOD reduce.3.24.130724 H: found=0, std=0, add=279, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 273 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 29 CYS SG : rot 89:sc= 1.62 USER MOD Set 1.2: A 32 CYS SG : rot -49:sc= 1.43 USER MOD Set 1.3: A 50 HIS : no HD1:sc= -5.04! C(o=-4!,f=-6.8!) USER MOD Set 1.4: A 54 CYS SG : rot 176:sc= -2.01 USER MOD Set 2.1: A 18 CYS SG : rot -154:sc= -0.353 USER MOD Set 2.2: A 20 ASN : amide:sc= -0.066 X(o=-0.53,f=-0.49) USER MOD Set 2.3: A 21 CYS SG : rot 128:sc= 0.809 USER MOD Set 2.4: A 38 CYS SG : rot -57:sc= 0.601 USER MOD Set 2.5: A 42 CYS SG : rot -152:sc= -1.52! USER MOD Set 2.6: A 45 LYS NZ :NH3+ 176:sc= 0 (180deg=-0.018) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 28 THR OG1 : rot 140:sc= -0.342 USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 33 ASN : amide:sc= -0.93 X(o=-0.93,f=-0.67) USER MOD Single : A 34 THR OG1 : rot 180:sc= 0 USER MOD Single : A 37 TYR OH : rot 13:sc= 0.931 USER MOD Single : A 40 SER OG : rot 180:sc= -0.0246 USER MOD Single : A 43 GLN : amide:sc= -0.626 K(o=-0.63,f=-1.6) USER MOD Single : A 44 HIS : no HD1:sc= -0.0372 X(o=-0.037,f=-0.027) USER MOD Single : A 49 LYS NZ :NH3+ 155:sc= -0.403 (180deg=-1.3) USER MOD Single : A 51 HIS : no HE2:sc= -2.37! K(o=-2.4!,f=-3.3) USER MOD Single : A 52 HIS : no HD1:sc= -3.02 K(o=-3,f=-3.8!) USER MOD Single : A 55 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 208 N CYS A 18 5.323 5.154 6.922 1.00 0.00 N ATOM 209 CA CYS A 18 5.186 3.703 6.912 1.00 0.00 C ATOM 210 C CYS A 18 4.215 3.240 7.994 1.00 0.00 C ATOM 211 O CYS A 18 4.431 3.482 9.181 1.00 0.00 O ATOM 212 CB CYS A 18 6.549 3.039 7.117 1.00 0.00 C ATOM 213 SG CYS A 18 6.479 1.225 7.266 1.00 0.00 S ATOM 0 HA CYS A 18 4.788 3.408 5.941 1.00 0.00 H new ATOM 0 HB2 CYS A 18 7.197 3.299 6.280 1.00 0.00 H new ATOM 0 HB3 CYS A 18 7.009 3.449 8.016 1.00 0.00 H new ATOM 0 HG CYS A 18 7.500 0.806 7.953 1.00 0.00 H new ATOM 218 N TRP A 19 3.146 2.573 7.575 1.00 0.00 N ATOM 219 CA TRP A 19 2.141 2.076 8.508 1.00 0.00 C ATOM 220 C TRP A 19 2.774 1.166 9.555 1.00 0.00 C ATOM 221 O TRP A 19 2.496 1.289 10.747 1.00 0.00 O ATOM 222 CB TRP A 19 1.044 1.322 7.755 1.00 0.00 C ATOM 223 CG TRP A 19 0.107 2.224 7.010 1.00 0.00 C ATOM 224 CD1 TRP A 19 0.387 3.464 6.511 1.00 0.00 C ATOM 225 CD2 TRP A 19 -1.261 1.956 6.682 1.00 0.00 C ATOM 226 NE1 TRP A 19 -0.725 3.984 5.892 1.00 0.00 N ATOM 227 CE2 TRP A 19 -1.748 3.078 5.983 1.00 0.00 C ATOM 228 CE3 TRP A 19 -2.120 0.878 6.909 1.00 0.00 C ATOM 229 CZ2 TRP A 19 -3.057 3.150 5.511 1.00 0.00 C ATOM 230 CZ3 TRP A 19 -3.418 0.951 6.441 1.00 0.00 C ATOM 231 CH2 TRP A 19 -3.876 2.080 5.748 1.00 0.00 C ATOM 0 H TRP A 19 2.953 2.364 6.596 1.00 0.00 H new ATOM 0 HA TRP A 19 1.699 2.932 9.017 1.00 0.00 H new ATOM 0 HB2 TRP A 19 1.506 0.629 7.052 1.00 0.00 H new ATOM 0 HB3 TRP A 19 0.473 0.722 8.464 1.00 0.00 H new ATOM 0 HD1 TRP A 19 1.342 3.963 6.591 1.00 0.00 H new ATOM 0 HE1 TRP A 19 -0.779 4.896 5.439 1.00 0.00 H new ATOM 0 HE3 TRP A 19 -1.776 0.003 7.441 1.00 0.00 H new ATOM 0 HZ2 TRP A 19 -3.412 4.019 4.977 1.00 0.00 H new ATOM 0 HZ3 TRP A 19 -4.091 0.124 6.612 1.00 0.00 H new ATOM 0 HH2 TRP A 19 -4.896 2.106 5.394 1.00 0.00 H new ATOM 242 N ASN A 20 3.626 0.253 9.102 1.00 0.00 N ATOM 243 CA ASN A 20 4.298 -0.679 10.001 1.00 0.00 C ATOM 244 C ASN A 20 5.153 0.069 11.019 1.00 0.00 C ATOM 245 O ASN A 20 4.784 0.187 12.189 1.00 0.00 O ATOM 246 CB ASN A 20 5.169 -1.651 9.203 1.00 0.00 C ATOM 247 CG ASN A 20 5.829 -2.693 10.085 1.00 0.00 C ATOM 248 OD1 ASN A 20 5.154 -3.517 10.703 1.00 0.00 O ATOM 249 ND2 ASN A 20 7.155 -2.660 10.149 1.00 0.00 N ATOM 0 H ASN A 20 3.868 0.138 8.118 1.00 0.00 H new ATOM 0 HA ASN A 20 3.535 -1.242 10.538 1.00 0.00 H new ATOM 0 HB2 ASN A 20 4.557 -2.150 8.451 1.00 0.00 H new ATOM 0 HB3 ASN A 20 5.937 -1.092 8.669 1.00 0.00 H new ATOM 0 HD21 ASN A 20 7.655 -3.335 10.727 1.00 0.00 H new ATOM 0 HD22 ASN A 20 7.674 -1.959 9.620 1.00 0.00 H new ATOM 256 N CYS A 21 6.295 0.575 10.567 1.00 0.00 N ATOM 257 CA CYS A 21 7.203 1.312 11.438 1.00 0.00 C ATOM 258 C CYS A 21 6.601 2.655 11.840 1.00 0.00 C ATOM 259 O CYS A 21 6.195 2.847 12.985 1.00 0.00 O ATOM 260 CB CYS A 21 8.547 1.532 10.739 1.00 0.00 C ATOM 261 SG CYS A 21 9.198 0.053 9.897 1.00 0.00 S ATOM 0 H CYS A 21 6.614 0.488 9.602 1.00 0.00 H new ATOM 0 HA CYS A 21 7.362 0.720 12.340 1.00 0.00 H new ATOM 0 HB2 CYS A 21 8.438 2.334 10.009 1.00 0.00 H new ATOM 0 HB3 CYS A 21 9.277 1.868 11.475 1.00 0.00 H new ATOM 0 HG CYS A 21 9.500 0.351 8.668 1.00 0.00 H new ATOM 266 N GLY A 22 6.547 3.582 10.888 1.00 0.00 N ATOM 267 CA GLY A 22 5.993 4.895 11.162 1.00 0.00 C ATOM 268 C GLY A 22 6.942 6.015 10.784 1.00 0.00 C ATOM 269 O GLY A 22 6.509 7.095 10.382 1.00 0.00 O ATOM 0 H GLY A 22 6.877 3.447 9.932 1.00 0.00 H new ATOM 0 HA2 GLY A 22 5.059 5.014 10.613 1.00 0.00 H new ATOM 0 HA3 GLY A 22 5.751 4.970 12.222 1.00 0.00 H new ATOM 273 N ARG A 23 8.239 5.758 10.913 1.00 0.00 N ATOM 274 CA ARG A 23 9.252 6.754 10.585 1.00 0.00 C ATOM 275 C ARG A 23 8.978 7.378 9.219 1.00 0.00 C ATOM 276 O ARG A 23 8.533 8.522 9.125 1.00 0.00 O ATOM 277 CB ARG A 23 10.644 6.121 10.598 1.00 0.00 C ATOM 278 CG ARG A 23 11.308 6.139 11.965 1.00 0.00 C ATOM 279 CD ARG A 23 12.807 5.902 11.860 1.00 0.00 C ATOM 280 NE ARG A 23 13.467 5.986 13.160 1.00 0.00 N ATOM 281 CZ ARG A 23 13.616 7.120 13.836 1.00 0.00 C ATOM 282 NH1 ARG A 23 13.154 8.258 13.338 1.00 0.00 N ATOM 283 NH2 ARG A 23 14.228 7.116 15.013 1.00 0.00 N ATOM 0 H ARG A 23 8.614 4.868 11.242 1.00 0.00 H new ATOM 0 HA ARG A 23 9.211 7.539 11.340 1.00 0.00 H new ATOM 0 HB2 ARG A 23 10.568 5.090 10.254 1.00 0.00 H new ATOM 0 HB3 ARG A 23 11.280 6.648 9.887 1.00 0.00 H new ATOM 0 HG2 ARG A 23 11.123 7.099 12.448 1.00 0.00 H new ATOM 0 HG3 ARG A 23 10.861 5.372 12.598 1.00 0.00 H new ATOM 0 HD2 ARG A 23 12.989 4.920 11.424 1.00 0.00 H new ATOM 0 HD3 ARG A 23 13.244 6.637 11.184 1.00 0.00 H new ATOM 0 HE ARG A 23 13.833 5.128 13.571 1.00 0.00 H new ATOM 0 HH11 ARG A 23 12.683 8.265 12.434 1.00 0.00 H new ATOM 0 HH12 ARG A 23 13.270 9.127 13.859 1.00 0.00 H new ATOM 0 HH21 ARG A 23 14.585 6.242 15.399 1.00 0.00 H new ATOM 0 HH22 ARG A 23 14.342 7.987 15.531 1.00 0.00 H new ATOM 297 N LYS A 24 9.247 6.619 8.163 1.00 0.00 N ATOM 298 CA LYS A 24 9.030 7.095 6.802 1.00 0.00 C ATOM 299 C LYS A 24 8.591 5.954 5.890 1.00 0.00 C ATOM 300 O LYS A 24 8.807 4.782 6.199 1.00 0.00 O ATOM 301 CB LYS A 24 10.307 7.737 6.255 1.00 0.00 C ATOM 302 CG LYS A 24 10.128 8.379 4.890 1.00 0.00 C ATOM 303 CD LYS A 24 11.227 9.388 4.600 1.00 0.00 C ATOM 304 CE LYS A 24 10.863 10.286 3.428 1.00 0.00 C ATOM 305 NZ LYS A 24 11.771 11.462 3.328 1.00 0.00 N ATOM 0 H LYS A 24 9.616 5.670 8.223 1.00 0.00 H new ATOM 0 HA LYS A 24 8.237 7.842 6.827 1.00 0.00 H new ATOM 0 HB2 LYS A 24 10.655 8.492 6.960 1.00 0.00 H new ATOM 0 HB3 LYS A 24 11.087 6.978 6.191 1.00 0.00 H new ATOM 0 HG2 LYS A 24 10.129 7.607 4.121 1.00 0.00 H new ATOM 0 HG3 LYS A 24 9.158 8.873 4.844 1.00 0.00 H new ATOM 0 HD2 LYS A 24 11.405 9.998 5.486 1.00 0.00 H new ATOM 0 HD3 LYS A 24 12.157 8.863 4.382 1.00 0.00 H new ATOM 0 HE2 LYS A 24 10.909 9.712 2.503 1.00 0.00 H new ATOM 0 HE3 LYS A 24 9.835 10.630 3.539 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 11.490 12.049 2.517 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 11.709 12.024 4.201 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 12.749 11.135 3.196 1.00 0.00 H new ATOM 319 N ALA A 25 7.976 6.305 4.765 1.00 0.00 N ATOM 320 CA ALA A 25 7.510 5.310 3.807 1.00 0.00 C ATOM 321 C ALA A 25 8.045 5.602 2.409 1.00 0.00 C ATOM 322 O ALA A 25 7.931 6.722 1.912 1.00 0.00 O ATOM 323 CB ALA A 25 5.990 5.262 3.793 1.00 0.00 C ATOM 0 H ALA A 25 7.789 7.271 4.495 1.00 0.00 H new ATOM 0 HA ALA A 25 7.890 4.337 4.117 1.00 0.00 H new ATOM 0 HB1 ALA A 25 5.656 4.515 3.073 1.00 0.00 H new ATOM 0 HB2 ALA A 25 5.625 4.998 4.786 1.00 0.00 H new ATOM 0 HB3 ALA A 25 5.598 6.239 3.510 1.00 0.00 H new ATOM 329 N SER A 26 8.629 4.587 1.780 1.00 0.00 N ATOM 330 CA SER A 26 9.186 4.737 0.441 1.00 0.00 C ATOM 331 C SER A 26 8.287 4.074 -0.598 1.00 0.00 C ATOM 332 O SER A 26 8.128 4.579 -1.709 1.00 0.00 O ATOM 333 CB SER A 26 10.589 4.130 0.378 1.00 0.00 C ATOM 334 OG SER A 26 11.517 4.915 1.108 1.00 0.00 O ATOM 0 H SER A 26 8.729 3.652 2.176 1.00 0.00 H new ATOM 0 HA SER A 26 9.248 5.802 0.217 1.00 0.00 H new ATOM 0 HB2 SER A 26 10.569 3.117 0.780 1.00 0.00 H new ATOM 0 HB3 SER A 26 10.910 4.054 -0.661 1.00 0.00 H new ATOM 0 HG SER A 26 12.406 4.506 1.054 1.00 0.00 H new ATOM 340 N GLU A 27 7.701 2.940 -0.228 1.00 0.00 N ATOM 341 CA GLU A 27 6.819 2.207 -1.128 1.00 0.00 C ATOM 342 C GLU A 27 5.367 2.310 -0.669 1.00 0.00 C ATOM 343 O GLU A 27 5.059 2.988 0.311 1.00 0.00 O ATOM 344 CB GLU A 27 7.238 0.737 -1.205 1.00 0.00 C ATOM 345 CG GLU A 27 8.276 0.456 -2.279 1.00 0.00 C ATOM 346 CD GLU A 27 7.859 0.972 -3.642 1.00 0.00 C ATOM 347 OE1 GLU A 27 8.158 2.144 -3.951 1.00 0.00 O ATOM 348 OE2 GLU A 27 7.234 0.202 -4.402 1.00 0.00 O ATOM 0 H GLU A 27 7.821 2.509 0.689 1.00 0.00 H new ATOM 0 HA GLU A 27 6.902 2.653 -2.119 1.00 0.00 H new ATOM 0 HB2 GLU A 27 7.636 0.430 -0.238 1.00 0.00 H new ATOM 0 HB3 GLU A 27 6.356 0.126 -1.395 1.00 0.00 H new ATOM 0 HG2 GLU A 27 9.222 0.916 -1.994 1.00 0.00 H new ATOM 0 HG3 GLU A 27 8.450 -0.618 -2.339 1.00 0.00 H new ATOM 355 N THR A 28 4.476 1.631 -1.386 1.00 0.00 N ATOM 356 CA THR A 28 3.057 1.646 -1.055 1.00 0.00 C ATOM 357 C THR A 28 2.368 0.372 -1.530 1.00 0.00 C ATOM 358 O THR A 28 2.757 -0.218 -2.538 1.00 0.00 O ATOM 359 CB THR A 28 2.348 2.863 -1.679 1.00 0.00 C ATOM 360 OG1 THR A 28 2.999 4.072 -1.273 1.00 0.00 O ATOM 361 CG2 THR A 28 0.884 2.906 -1.268 1.00 0.00 C ATOM 0 H THR A 28 4.713 1.064 -2.200 1.00 0.00 H new ATOM 0 HA THR A 28 2.986 1.711 0.031 1.00 0.00 H new ATOM 0 HB THR A 28 2.402 2.770 -2.764 1.00 0.00 H new ATOM 0 HG1 THR A 28 3.043 4.691 -2.032 1.00 0.00 H new ATOM 0 HG21 THR A 28 0.404 3.774 -1.721 1.00 0.00 H new ATOM 0 HG22 THR A 28 0.384 1.998 -1.606 1.00 0.00 H new ATOM 0 HG23 THR A 28 0.813 2.977 -0.183 1.00 0.00 H new ATOM 369 N CYS A 29 1.342 -0.048 -0.797 1.00 0.00 N ATOM 370 CA CYS A 29 0.598 -1.253 -1.142 1.00 0.00 C ATOM 371 C CYS A 29 0.103 -1.192 -2.585 1.00 0.00 C ATOM 372 O CYS A 29 -0.812 -0.434 -2.906 1.00 0.00 O ATOM 373 CB CYS A 29 -0.587 -1.436 -0.192 1.00 0.00 C ATOM 374 SG CYS A 29 -1.656 -2.854 -0.600 1.00 0.00 S ATOM 0 H CYS A 29 1.007 0.429 0.040 1.00 0.00 H new ATOM 0 HA CYS A 29 1.270 -2.106 -1.042 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -0.209 -1.560 0.823 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -1.189 -0.527 -0.200 1.00 0.00 H new ATOM 0 HG CYS A 29 -1.208 -3.920 -0.006 1.00 0.00 H new ATOM 379 N SER A 30 0.715 -1.995 -3.449 1.00 0.00 N ATOM 380 CA SER A 30 0.340 -2.030 -4.858 1.00 0.00 C ATOM 381 C SER A 30 -1.043 -2.650 -5.036 1.00 0.00 C ATOM 382 O SER A 30 -1.549 -2.754 -6.153 1.00 0.00 O ATOM 383 CB SER A 30 1.373 -2.820 -5.663 1.00 0.00 C ATOM 384 OG SER A 30 2.559 -2.067 -5.849 1.00 0.00 O ATOM 0 H SER A 30 1.473 -2.630 -3.198 1.00 0.00 H new ATOM 0 HA SER A 30 0.310 -1.005 -5.227 1.00 0.00 H new ATOM 0 HB2 SER A 30 1.607 -3.751 -5.146 1.00 0.00 H new ATOM 0 HB3 SER A 30 0.954 -3.090 -6.632 1.00 0.00 H new ATOM 0 HG SER A 30 3.204 -2.595 -6.365 1.00 0.00 H new ATOM 390 N GLY A 31 -1.649 -3.060 -3.926 1.00 0.00 N ATOM 391 CA GLY A 31 -2.967 -3.665 -3.980 1.00 0.00 C ATOM 392 C GLY A 31 -4.079 -2.639 -3.889 1.00 0.00 C ATOM 393 O GLY A 31 -5.042 -2.686 -4.655 1.00 0.00 O ATOM 0 H GLY A 31 -1.251 -2.984 -2.990 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -3.069 -4.225 -4.910 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -3.069 -4.380 -3.164 1.00 0.00 H new ATOM 397 N CYS A 32 -3.950 -1.710 -2.948 1.00 0.00 N ATOM 398 CA CYS A 32 -4.953 -0.670 -2.756 1.00 0.00 C ATOM 399 C CYS A 32 -4.339 0.716 -2.931 1.00 0.00 C ATOM 400 O CYS A 32 -5.042 1.689 -3.200 1.00 0.00 O ATOM 401 CB CYS A 32 -5.583 -0.789 -1.367 1.00 0.00 C ATOM 402 SG CYS A 32 -4.391 -0.653 0.004 1.00 0.00 S ATOM 0 H CYS A 32 -3.159 -1.656 -2.306 1.00 0.00 H new ATOM 0 HA CYS A 32 -5.728 -0.803 -3.511 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -6.339 -0.012 -1.255 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -6.097 -1.747 -1.294 1.00 0.00 H new ATOM 0 HG CYS A 32 -3.380 -1.440 -0.220 1.00 0.00 H new ATOM 407 N ASN A 33 -3.021 0.798 -2.776 1.00 0.00 N ATOM 408 CA ASN A 33 -2.312 2.064 -2.916 1.00 0.00 C ATOM 409 C ASN A 33 -2.697 3.030 -1.800 1.00 0.00 C ATOM 410 O ASN A 33 -2.717 4.246 -1.995 1.00 0.00 O ATOM 411 CB ASN A 33 -2.613 2.693 -4.278 1.00 0.00 C ATOM 412 CG ASN A 33 -1.781 3.934 -4.539 1.00 0.00 C ATOM 413 OD1 ASN A 33 -0.567 3.853 -4.724 1.00 0.00 O ATOM 414 ND2 ASN A 33 -2.433 5.091 -4.553 1.00 0.00 N ATOM 0 H ASN A 33 -2.423 0.002 -2.553 1.00 0.00 H new ATOM 0 HA ASN A 33 -1.243 1.863 -2.845 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -2.424 1.961 -5.063 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -3.671 2.951 -4.330 1.00 0.00 H new ATOM 0 HD21 ASN A 33 -1.926 5.960 -4.722 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -3.440 5.111 -4.395 1.00 0.00 H new ATOM 421 N THR A 34 -3.003 2.481 -0.629 1.00 0.00 N ATOM 422 CA THR A 34 -3.389 3.293 0.519 1.00 0.00 C ATOM 423 C THR A 34 -2.409 3.114 1.673 1.00 0.00 C ATOM 424 O THR A 34 -2.054 4.077 2.352 1.00 0.00 O ATOM 425 CB THR A 34 -4.807 2.940 1.005 1.00 0.00 C ATOM 426 OG1 THR A 34 -5.771 3.307 0.011 1.00 0.00 O ATOM 427 CG2 THR A 34 -5.123 3.651 2.312 1.00 0.00 C ATOM 0 H THR A 34 -2.991 1.477 -0.450 1.00 0.00 H new ATOM 0 HA THR A 34 -3.374 4.332 0.191 1.00 0.00 H new ATOM 0 HB THR A 34 -4.852 1.864 1.175 1.00 0.00 H new ATOM 0 HG1 THR A 34 -6.670 3.078 0.327 1.00 0.00 H new ATOM 0 HG21 THR A 34 -6.130 3.387 2.636 1.00 0.00 H new ATOM 0 HG22 THR A 34 -4.405 3.348 3.074 1.00 0.00 H new ATOM 0 HG23 THR A 34 -5.061 4.729 2.164 1.00 0.00 H new ATOM 435 N ALA A 35 -1.975 1.877 1.888 1.00 0.00 N ATOM 436 CA ALA A 35 -1.034 1.573 2.959 1.00 0.00 C ATOM 437 C ALA A 35 0.398 1.883 2.535 1.00 0.00 C ATOM 438 O ALA A 35 0.890 1.351 1.540 1.00 0.00 O ATOM 439 CB ALA A 35 -1.159 0.114 3.373 1.00 0.00 C ATOM 0 H ALA A 35 -2.260 1.069 1.335 1.00 0.00 H new ATOM 0 HA ALA A 35 -1.278 2.204 3.814 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -0.451 -0.099 4.173 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -2.173 -0.079 3.725 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -0.944 -0.527 2.518 1.00 0.00 H new ATOM 445 N ARG A 36 1.061 2.748 3.297 1.00 0.00 N ATOM 446 CA ARG A 36 2.436 3.130 2.999 1.00 0.00 C ATOM 447 C ARG A 36 3.423 2.223 3.727 1.00 0.00 C ATOM 448 O ARG A 36 3.089 1.617 4.746 1.00 0.00 O ATOM 449 CB ARG A 36 2.679 4.588 3.394 1.00 0.00 C ATOM 450 CG ARG A 36 1.725 5.566 2.730 1.00 0.00 C ATOM 451 CD ARG A 36 2.014 5.706 1.244 1.00 0.00 C ATOM 452 NE ARG A 36 3.353 6.232 0.994 1.00 0.00 N ATOM 453 CZ ARG A 36 3.695 6.874 -0.117 1.00 0.00 C ATOM 454 NH1 ARG A 36 2.801 7.069 -1.076 1.00 0.00 N ATOM 455 NH2 ARG A 36 4.934 7.324 -0.271 1.00 0.00 N ATOM 0 H ARG A 36 0.668 3.197 4.124 1.00 0.00 H new ATOM 0 HA ARG A 36 2.593 3.020 1.926 1.00 0.00 H new ATOM 0 HB2 ARG A 36 2.588 4.682 4.476 1.00 0.00 H new ATOM 0 HB3 ARG A 36 3.702 4.860 3.136 1.00 0.00 H new ATOM 0 HG2 ARG A 36 0.699 5.227 2.872 1.00 0.00 H new ATOM 0 HG3 ARG A 36 1.808 6.540 3.211 1.00 0.00 H new ATOM 0 HD2 ARG A 36 1.910 4.734 0.761 1.00 0.00 H new ATOM 0 HD3 ARG A 36 1.275 6.367 0.792 1.00 0.00 H new ATOM 0 HE ARG A 36 4.065 6.099 1.712 1.00 0.00 H new ATOM 0 HH11 ARG A 36 1.847 6.726 -0.962 1.00 0.00 H new ATOM 0 HH12 ARG A 36 3.067 7.562 -1.928 1.00 0.00 H new ATOM 0 HH21 ARG A 36 5.625 7.177 0.465 1.00 0.00 H new ATOM 0 HH22 ARG A 36 5.195 7.817 -1.125 1.00 0.00 H new ATOM 469 N TYR A 37 4.638 2.134 3.199 1.00 0.00 N ATOM 470 CA TYR A 37 5.673 1.298 3.797 1.00 0.00 C ATOM 471 C TYR A 37 7.060 1.869 3.522 1.00 0.00 C ATOM 472 O TYR A 37 7.262 2.604 2.555 1.00 0.00 O ATOM 473 CB TYR A 37 5.580 -0.130 3.256 1.00 0.00 C ATOM 474 CG TYR A 37 4.444 -0.930 3.852 1.00 0.00 C ATOM 475 CD1 TYR A 37 4.327 -1.091 5.227 1.00 0.00 C ATOM 476 CD2 TYR A 37 3.487 -1.526 3.039 1.00 0.00 C ATOM 477 CE1 TYR A 37 3.291 -1.822 5.775 1.00 0.00 C ATOM 478 CE2 TYR A 37 2.447 -2.258 3.579 1.00 0.00 C ATOM 479 CZ TYR A 37 2.354 -2.403 4.947 1.00 0.00 C ATOM 480 OH TYR A 37 1.320 -3.132 5.489 1.00 0.00 O ATOM 0 H TYR A 37 4.931 2.631 2.358 1.00 0.00 H new ATOM 0 HA TYR A 37 5.514 1.282 4.875 1.00 0.00 H new ATOM 0 HB2 TYR A 37 5.458 -0.092 2.174 1.00 0.00 H new ATOM 0 HB3 TYR A 37 6.520 -0.646 3.453 1.00 0.00 H new ATOM 0 HD1 TYR A 37 5.059 -0.637 5.879 1.00 0.00 H new ATOM 0 HD2 TYR A 37 3.558 -1.415 1.967 1.00 0.00 H new ATOM 0 HE1 TYR A 37 3.215 -1.938 6.846 1.00 0.00 H new ATOM 0 HE2 TYR A 37 1.711 -2.714 2.933 1.00 0.00 H new ATOM 0 HH TYR A 37 1.276 -2.970 6.454 1.00 0.00 H new ATOM 490 N CYS A 38 8.015 1.524 4.379 1.00 0.00 N ATOM 491 CA CYS A 38 9.385 2.000 4.231 1.00 0.00 C ATOM 492 C CYS A 38 10.144 1.164 3.205 1.00 0.00 C ATOM 493 O CYS A 38 11.356 1.302 3.050 1.00 0.00 O ATOM 494 CB CYS A 38 10.111 1.957 5.578 1.00 0.00 C ATOM 495 SG CYS A 38 10.182 0.299 6.330 1.00 0.00 S ATOM 0 H CYS A 38 7.865 0.916 5.184 1.00 0.00 H new ATOM 0 HA CYS A 38 9.348 3.031 3.878 1.00 0.00 H new ATOM 0 HB2 CYS A 38 11.127 2.327 5.443 1.00 0.00 H new ATOM 0 HB3 CYS A 38 9.613 2.637 6.269 1.00 0.00 H new ATOM 0 HG CYS A 38 8.976 -0.163 6.477 1.00 0.00 H new ATOM 500 N GLY A 39 9.419 0.296 2.504 1.00 0.00 N ATOM 501 CA GLY A 39 10.040 -0.549 1.502 1.00 0.00 C ATOM 502 C GLY A 39 9.269 -1.833 1.268 1.00 0.00 C ATOM 503 O GLY A 39 8.732 -2.422 2.206 1.00 0.00 O ATOM 0 H GLY A 39 8.413 0.164 2.613 1.00 0.00 H new ATOM 0 HA2 GLY A 39 10.117 0.001 0.564 1.00 0.00 H new ATOM 0 HA3 GLY A 39 11.056 -0.791 1.814 1.00 0.00 H new ATOM 507 N SER A 40 9.212 -2.267 0.013 1.00 0.00 N ATOM 508 CA SER A 40 8.497 -3.487 -0.342 1.00 0.00 C ATOM 509 C SER A 40 8.642 -4.540 0.752 1.00 0.00 C ATOM 510 O SER A 40 7.670 -5.192 1.136 1.00 0.00 O ATOM 511 CB SER A 40 9.016 -4.041 -1.670 1.00 0.00 C ATOM 512 OG SER A 40 8.989 -3.049 -2.682 1.00 0.00 O ATOM 0 H SER A 40 9.652 -1.792 -0.775 1.00 0.00 H new ATOM 0 HA SER A 40 7.441 -3.241 -0.448 1.00 0.00 H new ATOM 0 HB2 SER A 40 10.035 -4.406 -1.542 1.00 0.00 H new ATOM 0 HB3 SER A 40 8.408 -4.893 -1.975 1.00 0.00 H new ATOM 0 HG SER A 40 9.327 -3.428 -3.520 1.00 0.00 H new ATOM 518 N PHE A 41 9.863 -4.702 1.251 1.00 0.00 N ATOM 519 CA PHE A 41 10.137 -5.676 2.301 1.00 0.00 C ATOM 520 C PHE A 41 9.165 -5.510 3.465 1.00 0.00 C ATOM 521 O PHE A 41 8.609 -6.486 3.969 1.00 0.00 O ATOM 522 CB PHE A 41 11.577 -5.530 2.798 1.00 0.00 C ATOM 523 CG PHE A 41 11.722 -4.560 3.936 1.00 0.00 C ATOM 524 CD1 PHE A 41 11.150 -4.828 5.169 1.00 0.00 C ATOM 525 CD2 PHE A 41 12.430 -3.381 3.772 1.00 0.00 C ATOM 526 CE1 PHE A 41 11.281 -3.937 6.218 1.00 0.00 C ATOM 527 CE2 PHE A 41 12.565 -2.486 4.817 1.00 0.00 C ATOM 528 CZ PHE A 41 11.991 -2.765 6.042 1.00 0.00 C ATOM 0 H PHE A 41 10.679 -4.171 0.945 1.00 0.00 H new ATOM 0 HA PHE A 41 10.005 -6.673 1.881 1.00 0.00 H new ATOM 0 HB2 PHE A 41 11.945 -6.506 3.114 1.00 0.00 H new ATOM 0 HB3 PHE A 41 12.207 -5.204 1.971 1.00 0.00 H new ATOM 0 HD1 PHE A 41 10.595 -5.744 5.312 1.00 0.00 H new ATOM 0 HD2 PHE A 41 12.882 -3.158 2.817 1.00 0.00 H new ATOM 0 HE1 PHE A 41 10.829 -4.157 7.174 1.00 0.00 H new ATOM 0 HE2 PHE A 41 13.119 -1.570 4.676 1.00 0.00 H new ATOM 0 HZ PHE A 41 12.097 -2.068 6.860 1.00 0.00 H new ATOM 538 N CYS A 42 8.966 -4.266 3.888 1.00 0.00 N ATOM 539 CA CYS A 42 8.063 -3.969 4.993 1.00 0.00 C ATOM 540 C CYS A 42 6.612 -4.219 4.592 1.00 0.00 C ATOM 541 O CYS A 42 5.753 -4.447 5.443 1.00 0.00 O ATOM 542 CB CYS A 42 8.236 -2.518 5.446 1.00 0.00 C ATOM 543 SG CYS A 42 7.547 -2.166 7.095 1.00 0.00 S ATOM 0 H CYS A 42 9.418 -3.447 3.482 1.00 0.00 H new ATOM 0 HA CYS A 42 8.312 -4.633 5.821 1.00 0.00 H new ATOM 0 HB2 CYS A 42 9.298 -2.274 5.448 1.00 0.00 H new ATOM 0 HB3 CYS A 42 7.760 -1.862 4.717 1.00 0.00 H new ATOM 0 HG CYS A 42 7.200 -0.915 7.162 1.00 0.00 H new ATOM 548 N GLN A 43 6.347 -4.172 3.290 1.00 0.00 N ATOM 549 CA GLN A 43 5.001 -4.393 2.777 1.00 0.00 C ATOM 550 C GLN A 43 4.659 -5.879 2.764 1.00 0.00 C ATOM 551 O GLN A 43 3.610 -6.290 3.262 1.00 0.00 O ATOM 552 CB GLN A 43 4.869 -3.816 1.366 1.00 0.00 C ATOM 553 CG GLN A 43 3.555 -4.163 0.686 1.00 0.00 C ATOM 554 CD GLN A 43 3.601 -3.956 -0.815 1.00 0.00 C ATOM 555 OE1 GLN A 43 4.629 -3.563 -1.367 1.00 0.00 O ATOM 556 NE2 GLN A 43 2.485 -4.219 -1.484 1.00 0.00 N ATOM 0 H GLN A 43 7.047 -3.983 2.572 1.00 0.00 H new ATOM 0 HA GLN A 43 4.300 -3.884 3.438 1.00 0.00 H new ATOM 0 HB2 GLN A 43 4.967 -2.732 1.416 1.00 0.00 H new ATOM 0 HB3 GLN A 43 5.693 -4.183 0.754 1.00 0.00 H new ATOM 0 HG2 GLN A 43 3.304 -5.202 0.898 1.00 0.00 H new ATOM 0 HG3 GLN A 43 2.759 -3.550 1.109 1.00 0.00 H new ATOM 0 HE21 GLN A 43 1.656 -4.543 -0.986 1.00 0.00 H new ATOM 0 HE22 GLN A 43 2.457 -4.097 -2.496 1.00 0.00 H new ATOM 565 N HIS A 44 5.551 -6.682 2.193 1.00 0.00 N ATOM 566 CA HIS A 44 5.344 -8.124 2.116 1.00 0.00 C ATOM 567 C HIS A 44 5.129 -8.716 3.505 1.00 0.00 C ATOM 568 O HIS A 44 4.202 -9.497 3.722 1.00 0.00 O ATOM 569 CB HIS A 44 6.540 -8.797 1.441 1.00 0.00 C ATOM 570 CG HIS A 44 6.821 -8.278 0.064 1.00 0.00 C ATOM 571 ND1 HIS A 44 8.061 -8.362 -0.533 1.00 0.00 N ATOM 572 CD2 HIS A 44 6.012 -7.669 -0.834 1.00 0.00 C ATOM 573 CE1 HIS A 44 8.004 -7.825 -1.738 1.00 0.00 C ATOM 574 NE2 HIS A 44 6.771 -7.397 -1.946 1.00 0.00 N ATOM 0 H HIS A 44 6.424 -6.359 1.777 1.00 0.00 H new ATOM 0 HA HIS A 44 4.450 -8.307 1.520 1.00 0.00 H new ATOM 0 HB2 HIS A 44 7.425 -8.654 2.062 1.00 0.00 H new ATOM 0 HB3 HIS A 44 6.359 -9.870 1.386 1.00 0.00 H new ATOM 0 HD2 HIS A 44 4.965 -7.440 -0.701 1.00 0.00 H new ATOM 0 HE1 HIS A 44 8.825 -7.749 -2.435 1.00 0.00 H new ATOM 0 HE2 HIS A 44 6.437 -6.939 -2.794 1.00 0.00 H new ATOM 583 N LYS A 45 5.992 -8.341 4.443 1.00 0.00 N ATOM 584 CA LYS A 45 5.897 -8.834 5.812 1.00 0.00 C ATOM 585 C LYS A 45 4.653 -8.284 6.504 1.00 0.00 C ATOM 586 O LYS A 45 4.089 -8.926 7.390 1.00 0.00 O ATOM 587 CB LYS A 45 7.147 -8.445 6.604 1.00 0.00 C ATOM 588 CG LYS A 45 7.453 -6.958 6.566 1.00 0.00 C ATOM 589 CD LYS A 45 6.812 -6.227 7.733 1.00 0.00 C ATOM 590 CE LYS A 45 7.566 -6.478 9.030 1.00 0.00 C ATOM 591 NZ LYS A 45 8.829 -5.692 9.099 1.00 0.00 N ATOM 0 H LYS A 45 6.766 -7.697 4.280 1.00 0.00 H new ATOM 0 HA LYS A 45 5.821 -9.921 5.775 1.00 0.00 H new ATOM 0 HB2 LYS A 45 7.021 -8.755 7.641 1.00 0.00 H new ATOM 0 HB3 LYS A 45 8.002 -8.994 6.209 1.00 0.00 H new ATOM 0 HG2 LYS A 45 8.532 -6.807 6.589 1.00 0.00 H new ATOM 0 HG3 LYS A 45 7.092 -6.535 5.628 1.00 0.00 H new ATOM 0 HD2 LYS A 45 6.789 -5.157 7.525 1.00 0.00 H new ATOM 0 HD3 LYS A 45 5.778 -6.552 7.843 1.00 0.00 H new ATOM 0 HE2 LYS A 45 6.930 -6.218 9.876 1.00 0.00 H new ATOM 0 HE3 LYS A 45 7.794 -7.540 9.118 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 9.279 -5.838 10.025 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 9.475 -6.006 8.347 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 8.616 -4.682 8.973 1.00 0.00 H new ATOM 605 N ASP A 46 4.231 -7.094 6.092 1.00 0.00 N ATOM 606 CA ASP A 46 3.052 -6.459 6.670 1.00 0.00 C ATOM 607 C ASP A 46 1.857 -6.573 5.729 1.00 0.00 C ATOM 608 O ASP A 46 0.843 -5.899 5.913 1.00 0.00 O ATOM 609 CB ASP A 46 3.337 -4.988 6.976 1.00 0.00 C ATOM 610 CG ASP A 46 2.513 -4.468 8.138 1.00 0.00 C ATOM 611 OD1 ASP A 46 2.442 -5.164 9.172 1.00 0.00 O ATOM 612 OD2 ASP A 46 1.940 -3.366 8.013 1.00 0.00 O ATOM 0 H ASP A 46 4.687 -6.549 5.360 1.00 0.00 H new ATOM 0 HA ASP A 46 2.811 -6.975 7.599 1.00 0.00 H new ATOM 0 HB2 ASP A 46 4.396 -4.866 7.202 1.00 0.00 H new ATOM 0 HB3 ASP A 46 3.129 -4.389 6.090 1.00 0.00 H new ATOM 617 N TRP A 47 1.983 -7.429 4.722 1.00 0.00 N ATOM 618 CA TRP A 47 0.913 -7.630 3.751 1.00 0.00 C ATOM 619 C TRP A 47 -0.128 -8.609 4.283 1.00 0.00 C ATOM 620 O TRP A 47 -1.289 -8.250 4.473 1.00 0.00 O ATOM 621 CB TRP A 47 1.486 -8.144 2.429 1.00 0.00 C ATOM 622 CG TRP A 47 0.441 -8.676 1.496 1.00 0.00 C ATOM 623 CD1 TRP A 47 0.338 -9.953 1.023 1.00 0.00 C ATOM 624 CD2 TRP A 47 -0.648 -7.945 0.922 1.00 0.00 C ATOM 625 NE1 TRP A 47 -0.749 -10.060 0.189 1.00 0.00 N ATOM 626 CE2 TRP A 47 -1.371 -8.842 0.111 1.00 0.00 C ATOM 627 CE3 TRP A 47 -1.083 -6.620 1.015 1.00 0.00 C ATOM 628 CZ2 TRP A 47 -2.503 -8.454 -0.601 1.00 0.00 C ATOM 629 CZ3 TRP A 47 -2.207 -6.237 0.308 1.00 0.00 C ATOM 630 CH2 TRP A 47 -2.907 -7.151 -0.491 1.00 0.00 C ATOM 0 H TRP A 47 2.815 -7.995 4.556 1.00 0.00 H new ATOM 0 HA TRP A 47 0.427 -6.670 3.579 1.00 0.00 H new ATOM 0 HB2 TRP A 47 2.025 -7.335 1.936 1.00 0.00 H new ATOM 0 HB3 TRP A 47 2.212 -8.930 2.637 1.00 0.00 H new ATOM 0 HD1 TRP A 47 1.012 -10.760 1.268 1.00 0.00 H new ATOM 0 HE1 TRP A 47 -1.045 -10.909 -0.294 1.00 0.00 H new ATOM 0 HE3 TRP A 47 -0.550 -5.908 1.628 1.00 0.00 H new ATOM 0 HZ2 TRP A 47 -3.043 -9.157 -1.218 1.00 0.00 H new ATOM 0 HZ3 TRP A 47 -2.552 -5.216 0.372 1.00 0.00 H new ATOM 0 HH2 TRP A 47 -3.782 -6.821 -1.031 1.00 0.00 H new ATOM 641 N GLU A 48 0.297 -9.846 4.522 1.00 0.00 N ATOM 642 CA GLU A 48 -0.601 -10.875 5.032 1.00 0.00 C ATOM 643 C GLU A 48 -1.455 -10.335 6.175 1.00 0.00 C ATOM 644 O GLU A 48 -2.510 -10.886 6.492 1.00 0.00 O ATOM 645 CB GLU A 48 0.199 -12.090 5.509 1.00 0.00 C ATOM 646 CG GLU A 48 1.203 -11.766 6.602 1.00 0.00 C ATOM 647 CD GLU A 48 2.140 -12.923 6.894 1.00 0.00 C ATOM 648 OE1 GLU A 48 1.642 -14.028 7.193 1.00 0.00 O ATOM 649 OE2 GLU A 48 3.370 -12.722 6.824 1.00 0.00 O ATOM 0 H GLU A 48 1.256 -10.159 4.371 1.00 0.00 H new ATOM 0 HA GLU A 48 -1.262 -11.179 4.220 1.00 0.00 H new ATOM 0 HB2 GLU A 48 -0.492 -12.849 5.876 1.00 0.00 H new ATOM 0 HB3 GLU A 48 0.727 -12.523 4.659 1.00 0.00 H new ATOM 0 HG2 GLU A 48 1.788 -10.895 6.307 1.00 0.00 H new ATOM 0 HG3 GLU A 48 0.669 -11.497 7.513 1.00 0.00 H new ATOM 656 N LYS A 49 -0.992 -9.253 6.792 1.00 0.00 N ATOM 657 CA LYS A 49 -1.712 -8.636 7.899 1.00 0.00 C ATOM 658 C LYS A 49 -2.574 -7.477 7.409 1.00 0.00 C ATOM 659 O LYS A 49 -3.730 -7.336 7.812 1.00 0.00 O ATOM 660 CB LYS A 49 -0.728 -8.139 8.961 1.00 0.00 C ATOM 661 CG LYS A 49 0.163 -9.233 9.523 1.00 0.00 C ATOM 662 CD LYS A 49 -0.521 -9.982 10.655 1.00 0.00 C ATOM 663 CE LYS A 49 -0.237 -9.336 12.002 1.00 0.00 C ATOM 664 NZ LYS A 49 -1.104 -8.149 12.242 1.00 0.00 N ATOM 0 H LYS A 49 -0.120 -8.785 6.544 1.00 0.00 H new ATOM 0 HA LYS A 49 -2.364 -9.390 8.340 1.00 0.00 H new ATOM 0 HB2 LYS A 49 -0.102 -7.359 8.528 1.00 0.00 H new ATOM 0 HB3 LYS A 49 -1.287 -7.682 9.777 1.00 0.00 H new ATOM 0 HG2 LYS A 49 0.427 -9.932 8.730 1.00 0.00 H new ATOM 0 HG3 LYS A 49 1.094 -8.796 9.885 1.00 0.00 H new ATOM 0 HD2 LYS A 49 -1.597 -10.004 10.480 1.00 0.00 H new ATOM 0 HD3 LYS A 49 -0.179 -11.017 10.667 1.00 0.00 H new ATOM 0 HE2 LYS A 49 -0.394 -10.067 12.795 1.00 0.00 H new ATOM 0 HE3 LYS A 49 0.810 -9.036 12.047 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 -1.204 -7.994 13.265 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 -0.672 -7.310 11.805 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 -2.042 -8.314 11.823 1.00 0.00 H new ATOM 678 N HIS A 50 -2.007 -6.650 6.536 1.00 0.00 N ATOM 679 CA HIS A 50 -2.725 -5.505 5.989 1.00 0.00 C ATOM 680 C HIS A 50 -3.830 -5.959 5.040 1.00 0.00 C ATOM 681 O HIS A 50 -4.985 -5.556 5.178 1.00 0.00 O ATOM 682 CB HIS A 50 -1.759 -4.572 5.257 1.00 0.00 C ATOM 683 CG HIS A 50 -2.442 -3.598 4.347 1.00 0.00 C ATOM 684 ND1 HIS A 50 -3.190 -2.535 4.808 1.00 0.00 N ATOM 685 CD2 HIS A 50 -2.484 -3.529 2.996 1.00 0.00 C ATOM 686 CE1 HIS A 50 -3.665 -1.855 3.779 1.00 0.00 C ATOM 687 NE2 HIS A 50 -3.250 -2.437 2.668 1.00 0.00 N ATOM 0 H HIS A 50 -1.052 -6.752 6.192 1.00 0.00 H new ATOM 0 HA HIS A 50 -3.182 -4.965 6.818 1.00 0.00 H new ATOM 0 HB2 HIS A 50 -1.172 -4.020 5.992 1.00 0.00 H new ATOM 0 HB3 HIS A 50 -1.059 -5.171 4.675 1.00 0.00 H new ATOM 0 HD2 HIS A 50 -2.005 -4.206 2.305 1.00 0.00 H new ATOM 0 HE1 HIS A 50 -4.287 -0.974 3.837 1.00 0.00 H new ATOM 0 HE2 HIS A 50 -3.464 -2.126 1.720 1.00 0.00 H new ATOM 696 N HIS A 51 -3.467 -6.800 4.077 1.00 0.00 N ATOM 697 CA HIS A 51 -4.428 -7.309 3.104 1.00 0.00 C ATOM 698 C HIS A 51 -5.739 -7.690 3.785 1.00 0.00 C ATOM 699 O HIS A 51 -6.788 -7.755 3.142 1.00 0.00 O ATOM 700 CB HIS A 51 -3.850 -8.519 2.370 1.00 0.00 C ATOM 701 CG HIS A 51 -4.890 -9.372 1.710 1.00 0.00 C ATOM 702 ND1 HIS A 51 -5.747 -8.898 0.740 1.00 0.00 N ATOM 703 CD2 HIS A 51 -5.206 -10.676 1.886 1.00 0.00 C ATOM 704 CE1 HIS A 51 -6.547 -9.873 0.348 1.00 0.00 C ATOM 705 NE2 HIS A 51 -6.239 -10.963 1.028 1.00 0.00 N ATOM 0 H HIS A 51 -2.515 -7.144 3.949 1.00 0.00 H new ATOM 0 HA HIS A 51 -4.630 -6.519 2.381 1.00 0.00 H new ATOM 0 HB2 HIS A 51 -3.144 -8.173 1.616 1.00 0.00 H new ATOM 0 HB3 HIS A 51 -3.288 -9.128 3.077 1.00 0.00 H new ATOM 0 HD1 HIS A 51 -5.761 -7.943 0.381 1.00 0.00 H new ATOM 0 HD2 HIS A 51 -4.734 -11.363 2.573 1.00 0.00 H new ATOM 0 HE1 HIS A 51 -7.321 -9.793 -0.401 1.00 0.00 H new ATOM 714 N HIS A 52 -5.673 -7.942 5.088 1.00 0.00 N ATOM 715 CA HIS A 52 -6.855 -8.317 5.856 1.00 0.00 C ATOM 716 C HIS A 52 -7.892 -7.198 5.838 1.00 0.00 C ATOM 717 O HIS A 52 -8.998 -7.356 6.356 1.00 0.00 O ATOM 718 CB HIS A 52 -6.469 -8.648 7.298 1.00 0.00 C ATOM 719 CG HIS A 52 -5.715 -9.934 7.436 1.00 0.00 C ATOM 720 ND1 HIS A 52 -5.892 -11.006 6.586 1.00 0.00 N ATOM 721 CD2 HIS A 52 -4.775 -10.318 8.331 1.00 0.00 C ATOM 722 CE1 HIS A 52 -5.095 -11.993 6.954 1.00 0.00 C ATOM 723 NE2 HIS A 52 -4.406 -11.601 8.010 1.00 0.00 N ATOM 0 H HIS A 52 -4.813 -7.893 5.635 1.00 0.00 H new ATOM 0 HA HIS A 52 -7.293 -9.202 5.393 1.00 0.00 H new ATOM 0 HB2 HIS A 52 -5.862 -7.836 7.699 1.00 0.00 H new ATOM 0 HB3 HIS A 52 -7.373 -8.700 7.905 1.00 0.00 H new ATOM 0 HD2 HIS A 52 -4.387 -9.725 9.146 1.00 0.00 H new ATOM 0 HE1 HIS A 52 -5.020 -12.957 6.473 1.00 0.00 H new ATOM 0 HE2 HIS A 52 -3.712 -12.160 8.507 1.00 0.00 H new ATOM 732 N ILE A 53 -7.527 -6.069 5.240 1.00 0.00 N ATOM 733 CA ILE A 53 -8.426 -4.925 5.155 1.00 0.00 C ATOM 734 C ILE A 53 -8.665 -4.520 3.705 1.00 0.00 C ATOM 735 O ILE A 53 -9.748 -4.054 3.349 1.00 0.00 O ATOM 736 CB ILE A 53 -7.871 -3.714 5.929 1.00 0.00 C ATOM 737 CG1 ILE A 53 -6.820 -2.983 5.091 1.00 0.00 C ATOM 738 CG2 ILE A 53 -7.279 -4.161 7.258 1.00 0.00 C ATOM 739 CD1 ILE A 53 -6.182 -1.814 5.808 1.00 0.00 C ATOM 0 H ILE A 53 -6.615 -5.922 4.807 1.00 0.00 H new ATOM 0 HA ILE A 53 -9.370 -5.232 5.605 1.00 0.00 H new ATOM 0 HB ILE A 53 -8.691 -3.025 6.132 1.00 0.00 H new ATOM 0 HG12 ILE A 53 -6.042 -3.690 4.801 1.00 0.00 H new ATOM 0 HG13 ILE A 53 -7.284 -2.626 4.172 1.00 0.00 H new ATOM 0 HG21 ILE A 53 -6.891 -3.294 7.793 1.00 0.00 H new ATOM 0 HG22 ILE A 53 -8.052 -4.642 7.857 1.00 0.00 H new ATOM 0 HG23 ILE A 53 -6.469 -4.868 7.076 1.00 0.00 H new ATOM 0 HD11 ILE A 53 -5.447 -1.343 5.155 1.00 0.00 H new ATOM 0 HD12 ILE A 53 -6.950 -1.087 6.074 1.00 0.00 H new ATOM 0 HD13 ILE A 53 -5.688 -2.168 6.713 1.00 0.00 H new ATOM 751 N CYS A 54 -7.648 -4.703 2.870 1.00 0.00 N ATOM 752 CA CYS A 54 -7.746 -4.359 1.457 1.00 0.00 C ATOM 753 C CYS A 54 -7.839 -5.615 0.596 1.00 0.00 C ATOM 754 O CYS A 54 -7.561 -6.721 1.060 1.00 0.00 O ATOM 755 CB CYS A 54 -6.539 -3.522 1.029 1.00 0.00 C ATOM 756 SG CYS A 54 -5.016 -4.490 0.775 1.00 0.00 S ATOM 0 H CYS A 54 -6.745 -5.088 3.148 1.00 0.00 H new ATOM 0 HA CYS A 54 -8.654 -3.774 1.314 1.00 0.00 H new ATOM 0 HB2 CYS A 54 -6.783 -2.999 0.104 1.00 0.00 H new ATOM 0 HB3 CYS A 54 -6.351 -2.761 1.786 1.00 0.00 H new ATOM 0 HG CYS A 54 -4.075 -3.710 0.332 1.00 0.00 H new ATOM 761 N SER A 55 -8.232 -5.437 -0.661 1.00 0.00 N ATOM 762 CA SER A 55 -8.365 -6.556 -1.587 1.00 0.00 C ATOM 763 C SER A 55 -6.995 -7.062 -2.028 1.00 0.00 C ATOM 764 O SER A 55 -6.614 -8.193 -1.730 1.00 0.00 O ATOM 765 CB SER A 55 -9.185 -6.139 -2.809 1.00 0.00 C ATOM 766 OG SER A 55 -9.713 -7.271 -3.479 1.00 0.00 O ATOM 0 H SER A 55 -8.464 -4.528 -1.062 1.00 0.00 H new ATOM 0 HA SER A 55 -8.882 -7.364 -1.070 1.00 0.00 H new ATOM 0 HB2 SER A 55 -9.999 -5.484 -2.498 1.00 0.00 H new ATOM 0 HB3 SER A 55 -8.559 -5.567 -3.493 1.00 0.00 H new ATOM 0 HG SER A 55 -10.234 -6.978 -4.255 1.00 0.00 H new ATOM 772 N GLY A 56 -6.259 -6.215 -2.740 1.00 0.00 N ATOM 773 CA GLY A 56 -4.940 -6.593 -3.212 1.00 0.00 C ATOM 774 C GLY A 56 -4.818 -6.513 -4.720 1.00 0.00 C ATOM 775 O GLY A 56 -5.802 -6.319 -5.435 1.00 0.00 O ATOM 0 H GLY A 56 -6.553 -5.273 -2.999 1.00 0.00 H new ATOM 0 HA2 GLY A 56 -4.194 -5.942 -2.755 1.00 0.00 H new ATOM 0 HA3 GLY A 56 -4.719 -7.609 -2.886 1.00 0.00 H new ATOM 779 N PRO A 57 -3.585 -6.663 -5.227 1.00 0.00 N ATOM 780 CA PRO A 57 -3.309 -6.609 -6.666 1.00 0.00 C ATOM 781 C PRO A 57 -3.867 -7.818 -7.409 1.00 0.00 C ATOM 782 O PRO A 57 -4.688 -8.562 -6.874 1.00 0.00 O ATOM 783 CB PRO A 57 -1.779 -6.600 -6.733 1.00 0.00 C ATOM 784 CG PRO A 57 -1.341 -7.262 -5.472 1.00 0.00 C ATOM 785 CD PRO A 57 -2.366 -6.897 -4.435 1.00 0.00 C ATOM 0 HA PRO A 57 -3.776 -5.745 -7.139 1.00 0.00 H new ATOM 0 HB2 PRO A 57 -1.418 -7.139 -7.609 1.00 0.00 H new ATOM 0 HB3 PRO A 57 -1.392 -5.583 -6.802 1.00 0.00 H new ATOM 0 HG2 PRO A 57 -1.282 -8.343 -5.599 1.00 0.00 H new ATOM 0 HG3 PRO A 57 -0.349 -6.921 -5.177 1.00 0.00 H new ATOM 0 HD2 PRO A 57 -2.506 -7.698 -3.709 1.00 0.00 H new ATOM 0 HD3 PRO A 57 -2.073 -6.008 -3.876 1.00 0.00 H new