USER MOD reduce.3.24.130724 H: found=0, std=0, add=279, rem=0, adj=16 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 82:sc= 1.49 USER MOD Set 1.2: A 32 CYS SG : rot -48:sc= 1.03 USER MOD Set 1.3: A 50 HIS : no HD1:sc= -3.09! C(o=-2.6!,f=-5.7!) USER MOD Set 1.4: A 54 CYS SG : rot 176:sc= -1.99 USER MOD Set 2.1: A 18 CYS SG : rot 15:sc= -0.658 USER MOD Set 2.2: A 20 ASN : amide:sc= -0.195 X(o=-1.1,f=-0.76) USER MOD Set 2.3: A 21 CYS SG : rot 128:sc= 0.959 USER MOD Set 2.4: A 38 CYS SG : rot -54:sc= 0.801 USER MOD Set 2.5: A 42 CYS SG : rot -152:sc= -2.03! USER MOD Single : A 24 LYS NZ :NH3+ 166:sc=-0.00319 (180deg=-0.108) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 28 THR OG1 : rot 180:sc= -0.427 USER MOD Single : A 30 SER OG : rot -42:sc= 0.765 USER MOD Single : A 33 ASN : amide:sc= -0.391 X(o=-0.39,f=-0.43) USER MOD Single : A 34 THR OG1 : rot 180:sc= 0 USER MOD Single : A 37 TYR OH : rot -140:sc= -0.321 USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD Single : A 43 GLN : amide:sc= 0 X(o=0,f=-0.25) USER MOD Single : A 44 HIS : no HD1:sc= -0.399 X(o=-0.4,f=0.058) USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 HIS : no HE2:sc= -1.44 K(o=-1.4,f=-3.4) USER MOD Single : A 52 HIS : no HD1:sc= -3.61! C(o=-3.6!,f=-4.3!) USER MOD Single : A 55 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 208 N CYS A 18 5.445 5.263 7.073 1.00 0.00 N ATOM 209 CA CYS A 18 5.274 3.816 7.024 1.00 0.00 C ATOM 210 C CYS A 18 4.311 3.345 8.110 1.00 0.00 C ATOM 211 O CYS A 18 4.532 3.587 9.297 1.00 0.00 O ATOM 212 CB CYS A 18 6.624 3.116 7.185 1.00 0.00 C ATOM 213 SG CYS A 18 6.517 1.299 7.251 1.00 0.00 S ATOM 0 HA CYS A 18 4.853 3.558 6.053 1.00 0.00 H new ATOM 0 HB2 CYS A 18 7.270 3.401 6.355 1.00 0.00 H new ATOM 0 HB3 CYS A 18 7.100 3.474 8.097 1.00 0.00 H new ATOM 0 HG CYS A 18 5.346 0.918 6.836 1.00 0.00 H new ATOM 218 N TRP A 19 3.244 2.673 7.695 1.00 0.00 N ATOM 219 CA TRP A 19 2.247 2.167 8.633 1.00 0.00 C ATOM 220 C TRP A 19 2.888 1.244 9.663 1.00 0.00 C ATOM 221 O TRP A 19 2.552 1.290 10.846 1.00 0.00 O ATOM 222 CB TRP A 19 1.141 1.424 7.882 1.00 0.00 C ATOM 223 CG TRP A 19 0.210 2.336 7.141 1.00 0.00 C ATOM 224 CD1 TRP A 19 0.491 3.587 6.670 1.00 0.00 C ATOM 225 CD2 TRP A 19 -1.151 2.069 6.788 1.00 0.00 C ATOM 226 NE1 TRP A 19 -0.614 4.113 6.046 1.00 0.00 N ATOM 227 CE2 TRP A 19 -1.634 3.201 6.103 1.00 0.00 C ATOM 228 CE3 TRP A 19 -2.008 0.982 6.981 1.00 0.00 C ATOM 229 CZ2 TRP A 19 -2.935 3.276 5.614 1.00 0.00 C ATOM 230 CZ3 TRP A 19 -3.300 1.058 6.496 1.00 0.00 C ATOM 231 CH2 TRP A 19 -3.753 2.198 5.818 1.00 0.00 C ATOM 0 H TRP A 19 3.046 2.465 6.716 1.00 0.00 H new ATOM 0 HA TRP A 19 1.812 3.018 9.157 1.00 0.00 H new ATOM 0 HB2 TRP A 19 1.595 0.728 7.176 1.00 0.00 H new ATOM 0 HB3 TRP A 19 0.567 0.829 8.592 1.00 0.00 H new ATOM 0 HD1 TRP A 19 1.442 4.089 6.773 1.00 0.00 H new ATOM 0 HE1 TRP A 19 -0.666 5.034 5.611 1.00 0.00 H new ATOM 0 HE3 TRP A 19 -1.667 0.098 7.500 1.00 0.00 H new ATOM 0 HZ2 TRP A 19 -3.286 4.154 5.092 1.00 0.00 H new ATOM 0 HZ3 TRP A 19 -3.972 0.225 6.642 1.00 0.00 H new ATOM 0 HH2 TRP A 19 -4.768 2.226 5.449 1.00 0.00 H new ATOM 242 N ASN A 20 3.813 0.406 9.206 1.00 0.00 N ATOM 243 CA ASN A 20 4.501 -0.529 10.089 1.00 0.00 C ATOM 244 C ASN A 20 5.399 0.213 11.074 1.00 0.00 C ATOM 245 O ASN A 20 5.077 0.335 12.256 1.00 0.00 O ATOM 246 CB ASN A 20 5.331 -1.520 9.270 1.00 0.00 C ATOM 247 CG ASN A 20 5.999 -2.570 10.137 1.00 0.00 C ATOM 248 OD1 ASN A 20 5.329 -3.391 10.764 1.00 0.00 O ATOM 249 ND2 ASN A 20 7.326 -2.547 10.177 1.00 0.00 N ATOM 0 H ASN A 20 4.103 0.355 8.230 1.00 0.00 H new ATOM 0 HA ASN A 20 3.748 -1.077 10.655 1.00 0.00 H new ATOM 0 HB2 ASN A 20 4.688 -2.011 8.539 1.00 0.00 H new ATOM 0 HB3 ASN A 20 6.092 -0.977 8.710 1.00 0.00 H new ATOM 0 HD21 ASN A 20 7.831 -3.228 10.744 1.00 0.00 H new ATOM 0 HD22 ASN A 20 7.840 -1.848 9.641 1.00 0.00 H new ATOM 256 N CYS A 21 6.528 0.708 10.578 1.00 0.00 N ATOM 257 CA CYS A 21 7.475 1.439 11.412 1.00 0.00 C ATOM 258 C CYS A 21 6.889 2.776 11.855 1.00 0.00 C ATOM 259 O CYS A 21 6.558 2.964 13.025 1.00 0.00 O ATOM 260 CB CYS A 21 8.784 1.668 10.654 1.00 0.00 C ATOM 261 SG CYS A 21 9.391 0.203 9.758 1.00 0.00 S ATOM 0 H CYS A 21 6.810 0.616 9.602 1.00 0.00 H new ATOM 0 HA CYS A 21 7.678 0.840 12.299 1.00 0.00 H new ATOM 0 HB2 CYS A 21 8.642 2.482 9.943 1.00 0.00 H new ATOM 0 HB3 CYS A 21 9.549 1.991 11.360 1.00 0.00 H new ATOM 0 HG CYS A 21 9.633 0.521 8.521 1.00 0.00 H new ATOM 266 N GLY A 22 6.764 3.704 10.910 1.00 0.00 N ATOM 267 CA GLY A 22 6.219 5.012 11.222 1.00 0.00 C ATOM 268 C GLY A 22 7.166 6.137 10.856 1.00 0.00 C ATOM 269 O GLY A 22 6.735 7.261 10.597 1.00 0.00 O ATOM 0 H GLY A 22 7.031 3.573 9.934 1.00 0.00 H new ATOM 0 HA2 GLY A 22 5.277 5.146 10.690 1.00 0.00 H new ATOM 0 HA3 GLY A 22 5.993 5.063 12.287 1.00 0.00 H new ATOM 273 N ARG A 23 8.460 5.837 10.836 1.00 0.00 N ATOM 274 CA ARG A 23 9.471 6.833 10.502 1.00 0.00 C ATOM 275 C ARG A 23 9.182 7.467 9.144 1.00 0.00 C ATOM 276 O ARG A 23 8.805 8.636 9.060 1.00 0.00 O ATOM 277 CB ARG A 23 10.862 6.196 10.493 1.00 0.00 C ATOM 278 CG ARG A 23 11.976 7.161 10.865 1.00 0.00 C ATOM 279 CD ARG A 23 12.158 7.246 12.372 1.00 0.00 C ATOM 280 NE ARG A 23 13.101 6.247 12.867 1.00 0.00 N ATOM 281 CZ ARG A 23 13.112 5.804 14.120 1.00 0.00 C ATOM 282 NH1 ARG A 23 12.236 6.270 14.999 1.00 0.00 N ATOM 283 NH2 ARG A 23 14.001 4.893 14.495 1.00 0.00 N ATOM 0 H ARG A 23 8.834 4.912 11.047 1.00 0.00 H new ATOM 0 HA ARG A 23 9.441 7.613 11.262 1.00 0.00 H new ATOM 0 HB2 ARG A 23 10.873 5.357 11.188 1.00 0.00 H new ATOM 0 HB3 ARG A 23 11.060 5.790 9.501 1.00 0.00 H new ATOM 0 HG2 ARG A 23 12.909 6.838 10.402 1.00 0.00 H new ATOM 0 HG3 ARG A 23 11.749 8.151 10.468 1.00 0.00 H new ATOM 0 HD2 ARG A 23 12.512 8.242 12.639 1.00 0.00 H new ATOM 0 HD3 ARG A 23 11.194 7.108 12.862 1.00 0.00 H new ATOM 0 HE ARG A 23 13.789 5.869 12.216 1.00 0.00 H new ATOM 0 HH11 ARG A 23 11.551 6.970 14.714 1.00 0.00 H new ATOM 0 HH12 ARG A 23 12.247 5.928 15.960 1.00 0.00 H new ATOM 0 HH21 ARG A 23 14.677 4.532 13.821 1.00 0.00 H new ATOM 0 HH22 ARG A 23 14.009 4.554 15.457 1.00 0.00 H new ATOM 297 N LYS A 24 9.361 6.687 8.083 1.00 0.00 N ATOM 298 CA LYS A 24 9.119 7.171 6.729 1.00 0.00 C ATOM 299 C LYS A 24 8.640 6.039 5.825 1.00 0.00 C ATOM 300 O LYS A 24 8.844 4.864 6.126 1.00 0.00 O ATOM 301 CB LYS A 24 10.392 7.794 6.153 1.00 0.00 C ATOM 302 CG LYS A 24 10.128 8.823 5.067 1.00 0.00 C ATOM 303 CD LYS A 24 11.422 9.391 4.510 1.00 0.00 C ATOM 304 CE LYS A 24 11.202 10.751 3.865 1.00 0.00 C ATOM 305 NZ LYS A 24 10.978 11.817 4.880 1.00 0.00 N ATOM 0 H LYS A 24 9.673 5.717 8.135 1.00 0.00 H new ATOM 0 HA LYS A 24 8.339 7.931 6.775 1.00 0.00 H new ATOM 0 HB2 LYS A 24 10.953 8.265 6.960 1.00 0.00 H new ATOM 0 HB3 LYS A 24 11.022 7.003 5.747 1.00 0.00 H new ATOM 0 HG2 LYS A 24 9.555 8.364 4.261 1.00 0.00 H new ATOM 0 HG3 LYS A 24 9.519 9.632 5.471 1.00 0.00 H new ATOM 0 HD2 LYS A 24 12.155 9.482 5.311 1.00 0.00 H new ATOM 0 HD3 LYS A 24 11.837 8.701 3.775 1.00 0.00 H new ATOM 0 HE2 LYS A 24 12.068 11.007 3.254 1.00 0.00 H new ATOM 0 HE3 LYS A 24 10.343 10.701 3.196 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 11.068 12.750 4.429 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 10.024 11.718 5.283 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 11.685 11.729 5.638 1.00 0.00 H new ATOM 319 N ALA A 25 8.005 6.403 4.716 1.00 0.00 N ATOM 320 CA ALA A 25 7.501 5.418 3.766 1.00 0.00 C ATOM 321 C ALA A 25 8.023 5.694 2.360 1.00 0.00 C ATOM 322 O ALA A 25 7.917 6.812 1.857 1.00 0.00 O ATOM 323 CB ALA A 25 5.979 5.408 3.774 1.00 0.00 C ATOM 0 H ALA A 25 7.827 7.372 4.453 1.00 0.00 H new ATOM 0 HA ALA A 25 7.862 4.436 4.073 1.00 0.00 H new ATOM 0 HB1 ALA A 25 5.616 4.668 3.060 1.00 0.00 H new ATOM 0 HB2 ALA A 25 5.622 5.155 4.772 1.00 0.00 H new ATOM 0 HB3 ALA A 25 5.607 6.394 3.495 1.00 0.00 H new ATOM 329 N SER A 26 8.586 4.667 1.731 1.00 0.00 N ATOM 330 CA SER A 26 9.129 4.801 0.384 1.00 0.00 C ATOM 331 C SER A 26 8.229 4.108 -0.635 1.00 0.00 C ATOM 332 O SER A 26 8.048 4.595 -1.750 1.00 0.00 O ATOM 333 CB SER A 26 10.539 4.212 0.319 1.00 0.00 C ATOM 334 OG SER A 26 11.449 4.983 1.085 1.00 0.00 O ATOM 0 H SER A 26 8.678 3.734 2.132 1.00 0.00 H new ATOM 0 HA SER A 26 9.175 5.863 0.141 1.00 0.00 H new ATOM 0 HB2 SER A 26 10.526 3.186 0.688 1.00 0.00 H new ATOM 0 HB3 SER A 26 10.873 4.173 -0.718 1.00 0.00 H new ATOM 0 HG SER A 26 12.343 4.585 1.029 1.00 0.00 H new ATOM 340 N GLU A 27 7.667 2.969 -0.242 1.00 0.00 N ATOM 341 CA GLU A 27 6.787 2.209 -1.121 1.00 0.00 C ATOM 342 C GLU A 27 5.335 2.319 -0.665 1.00 0.00 C ATOM 343 O GLU A 27 5.028 3.007 0.310 1.00 0.00 O ATOM 344 CB GLU A 27 7.211 0.740 -1.158 1.00 0.00 C ATOM 345 CG GLU A 27 8.325 0.453 -2.151 1.00 0.00 C ATOM 346 CD GLU A 27 7.988 0.916 -3.555 1.00 0.00 C ATOM 347 OE1 GLU A 27 6.785 1.039 -3.866 1.00 0.00 O ATOM 348 OE2 GLU A 27 8.927 1.156 -4.343 1.00 0.00 O ATOM 0 H GLU A 27 7.806 2.553 0.679 1.00 0.00 H new ATOM 0 HA GLU A 27 6.868 2.628 -2.124 1.00 0.00 H new ATOM 0 HB2 GLU A 27 7.537 0.439 -0.162 1.00 0.00 H new ATOM 0 HB3 GLU A 27 6.345 0.127 -1.409 1.00 0.00 H new ATOM 0 HG2 GLU A 27 9.239 0.946 -1.819 1.00 0.00 H new ATOM 0 HG3 GLU A 27 8.528 -0.618 -2.164 1.00 0.00 H new ATOM 355 N THR A 28 4.443 1.636 -1.377 1.00 0.00 N ATOM 356 CA THR A 28 3.024 1.658 -1.047 1.00 0.00 C ATOM 357 C THR A 28 2.329 0.388 -1.526 1.00 0.00 C ATOM 358 O THR A 28 2.674 -0.164 -2.571 1.00 0.00 O ATOM 359 CB THR A 28 2.321 2.879 -1.669 1.00 0.00 C ATOM 360 OG1 THR A 28 3.044 4.074 -1.352 1.00 0.00 O ATOM 361 CG2 THR A 28 0.891 2.996 -1.164 1.00 0.00 C ATOM 0 H THR A 28 4.679 1.061 -2.186 1.00 0.00 H new ATOM 0 HA THR A 28 2.953 1.721 0.039 1.00 0.00 H new ATOM 0 HB THR A 28 2.297 2.745 -2.750 1.00 0.00 H new ATOM 0 HG1 THR A 28 2.592 4.846 -1.752 1.00 0.00 H new ATOM 0 HG21 THR A 28 0.415 3.866 -1.617 1.00 0.00 H new ATOM 0 HG22 THR A 28 0.336 2.097 -1.432 1.00 0.00 H new ATOM 0 HG23 THR A 28 0.896 3.109 -0.080 1.00 0.00 H new ATOM 369 N CYS A 29 1.348 -0.070 -0.756 1.00 0.00 N ATOM 370 CA CYS A 29 0.604 -1.275 -1.101 1.00 0.00 C ATOM 371 C CYS A 29 0.215 -1.271 -2.577 1.00 0.00 C ATOM 372 O CYS A 29 -0.493 -0.377 -3.040 1.00 0.00 O ATOM 373 CB CYS A 29 -0.651 -1.391 -0.233 1.00 0.00 C ATOM 374 SG CYS A 29 -1.702 -2.824 -0.633 1.00 0.00 S ATOM 0 H CYS A 29 1.050 0.376 0.112 1.00 0.00 H new ATOM 0 HA CYS A 29 1.248 -2.135 -0.915 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -0.352 -1.454 0.813 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -1.240 -0.480 -0.341 1.00 0.00 H new ATOM 0 HG CYS A 29 -1.228 -3.885 -0.051 1.00 0.00 H new ATOM 379 N SER A 30 0.684 -2.276 -3.309 1.00 0.00 N ATOM 380 CA SER A 30 0.389 -2.386 -4.733 1.00 0.00 C ATOM 381 C SER A 30 -0.976 -3.029 -4.957 1.00 0.00 C ATOM 382 O SER A 30 -1.258 -3.555 -6.032 1.00 0.00 O ATOM 383 CB SER A 30 1.473 -3.206 -5.438 1.00 0.00 C ATOM 384 OG SER A 30 1.289 -3.193 -6.843 1.00 0.00 O ATOM 0 H SER A 30 1.269 -3.025 -2.940 1.00 0.00 H new ATOM 0 HA SER A 30 0.371 -1.381 -5.154 1.00 0.00 H new ATOM 0 HB2 SER A 30 2.456 -2.803 -5.193 1.00 0.00 H new ATOM 0 HB3 SER A 30 1.450 -4.233 -5.075 1.00 0.00 H new ATOM 0 HG SER A 30 0.337 -3.300 -7.049 1.00 0.00 H new ATOM 390 N GLY A 31 -1.821 -2.981 -3.931 1.00 0.00 N ATOM 391 CA GLY A 31 -3.147 -3.562 -4.035 1.00 0.00 C ATOM 392 C GLY A 31 -4.246 -2.526 -3.896 1.00 0.00 C ATOM 393 O GLY A 31 -5.238 -2.562 -4.623 1.00 0.00 O ATOM 0 H GLY A 31 -1.611 -2.550 -3.030 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -3.246 -4.065 -4.997 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -3.269 -4.322 -3.264 1.00 0.00 H new ATOM 397 N CYS A 32 -4.070 -1.602 -2.958 1.00 0.00 N ATOM 398 CA CYS A 32 -5.055 -0.553 -2.723 1.00 0.00 C ATOM 399 C CYS A 32 -4.413 0.828 -2.825 1.00 0.00 C ATOM 400 O CYS A 32 -5.103 1.833 -2.991 1.00 0.00 O ATOM 401 CB CYS A 32 -5.699 -0.728 -1.346 1.00 0.00 C ATOM 402 SG CYS A 32 -4.517 -0.676 0.039 1.00 0.00 S ATOM 0 H CYS A 32 -3.254 -1.558 -2.348 1.00 0.00 H new ATOM 0 HA CYS A 32 -5.826 -0.634 -3.490 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -6.444 0.054 -1.203 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -6.228 -1.681 -1.323 1.00 0.00 H new ATOM 0 HG CYS A 32 -3.510 -1.457 -0.220 1.00 0.00 H new ATOM 407 N ASN A 33 -3.089 0.868 -2.724 1.00 0.00 N ATOM 408 CA ASN A 33 -2.354 2.125 -2.805 1.00 0.00 C ATOM 409 C ASN A 33 -2.728 3.049 -1.650 1.00 0.00 C ATOM 410 O ASN A 33 -2.742 4.272 -1.797 1.00 0.00 O ATOM 411 CB ASN A 33 -2.634 2.819 -4.139 1.00 0.00 C ATOM 412 CG ASN A 33 -1.700 3.987 -4.391 1.00 0.00 C ATOM 413 OD1 ASN A 33 -2.132 5.138 -4.456 1.00 0.00 O ATOM 414 ND2 ASN A 33 -0.412 3.695 -4.533 1.00 0.00 N ATOM 0 H ASN A 33 -2.503 0.045 -2.586 1.00 0.00 H new ATOM 0 HA ASN A 33 -1.290 1.900 -2.737 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -2.534 2.097 -4.949 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -3.665 3.173 -4.152 1.00 0.00 H new ATOM 0 HD21 ASN A 33 0.264 4.440 -4.704 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -0.099 2.726 -4.471 1.00 0.00 H new ATOM 421 N THR A 34 -3.030 2.456 -0.499 1.00 0.00 N ATOM 422 CA THR A 34 -3.404 3.225 0.682 1.00 0.00 C ATOM 423 C THR A 34 -2.385 3.046 1.801 1.00 0.00 C ATOM 424 O THR A 34 -1.967 4.015 2.433 1.00 0.00 O ATOM 425 CB THR A 34 -4.796 2.816 1.200 1.00 0.00 C ATOM 426 OG1 THR A 34 -5.800 3.173 0.243 1.00 0.00 O ATOM 427 CG2 THR A 34 -5.096 3.487 2.531 1.00 0.00 C ATOM 0 H THR A 34 -3.023 1.446 -0.360 1.00 0.00 H new ATOM 0 HA THR A 34 -3.429 4.273 0.382 1.00 0.00 H new ATOM 0 HB THR A 34 -4.802 1.736 1.346 1.00 0.00 H new ATOM 0 HG1 THR A 34 -6.681 2.908 0.579 1.00 0.00 H new ATOM 0 HG21 THR A 34 -6.084 3.183 2.877 1.00 0.00 H new ATOM 0 HG22 THR A 34 -4.347 3.190 3.265 1.00 0.00 H new ATOM 0 HG23 THR A 34 -5.072 4.570 2.406 1.00 0.00 H new ATOM 435 N ALA A 35 -1.989 1.800 2.040 1.00 0.00 N ATOM 436 CA ALA A 35 -1.016 1.494 3.081 1.00 0.00 C ATOM 437 C ALA A 35 0.401 1.821 2.622 1.00 0.00 C ATOM 438 O ALA A 35 0.875 1.293 1.616 1.00 0.00 O ATOM 439 CB ALA A 35 -1.117 0.031 3.486 1.00 0.00 C ATOM 0 H ALA A 35 -2.327 0.986 1.527 1.00 0.00 H new ATOM 0 HA ALA A 35 -1.242 2.115 3.948 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -0.384 -0.183 4.264 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -2.118 -0.173 3.865 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -0.921 -0.601 2.620 1.00 0.00 H new ATOM 445 N ARG A 36 1.073 2.695 3.365 1.00 0.00 N ATOM 446 CA ARG A 36 2.435 3.093 3.032 1.00 0.00 C ATOM 447 C ARG A 36 3.451 2.217 3.760 1.00 0.00 C ATOM 448 O ARG A 36 3.161 1.664 4.821 1.00 0.00 O ATOM 449 CB ARG A 36 2.662 4.562 3.393 1.00 0.00 C ATOM 450 CG ARG A 36 1.682 5.512 2.723 1.00 0.00 C ATOM 451 CD ARG A 36 2.116 5.852 1.306 1.00 0.00 C ATOM 452 NE ARG A 36 1.190 6.777 0.657 1.00 0.00 N ATOM 453 CZ ARG A 36 1.510 7.518 -0.398 1.00 0.00 C ATOM 454 NH1 ARG A 36 2.726 7.443 -0.920 1.00 0.00 N ATOM 455 NH2 ARG A 36 0.613 8.336 -0.932 1.00 0.00 N ATOM 0 H ARG A 36 0.696 3.141 4.201 1.00 0.00 H new ATOM 0 HA ARG A 36 2.572 2.964 1.958 1.00 0.00 H new ATOM 0 HB2 ARG A 36 2.586 4.678 4.474 1.00 0.00 H new ATOM 0 HB3 ARG A 36 3.677 4.844 3.113 1.00 0.00 H new ATOM 0 HG2 ARG A 36 0.691 5.059 2.702 1.00 0.00 H new ATOM 0 HG3 ARG A 36 1.602 6.427 3.310 1.00 0.00 H new ATOM 0 HD2 ARG A 36 3.113 6.293 1.328 1.00 0.00 H new ATOM 0 HD3 ARG A 36 2.185 4.936 0.719 1.00 0.00 H new ATOM 0 HE ARG A 36 0.246 6.858 1.035 1.00 0.00 H new ATOM 0 HH11 ARG A 36 3.418 6.815 -0.512 1.00 0.00 H new ATOM 0 HH12 ARG A 36 2.969 8.013 -1.730 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -0.324 8.397 -0.533 1.00 0.00 H new ATOM 0 HH22 ARG A 36 0.860 8.905 -1.742 1.00 0.00 H new ATOM 469 N TYR A 37 4.640 2.095 3.182 1.00 0.00 N ATOM 470 CA TYR A 37 5.698 1.284 3.773 1.00 0.00 C ATOM 471 C TYR A 37 7.072 1.862 3.451 1.00 0.00 C ATOM 472 O TYR A 37 7.257 2.523 2.429 1.00 0.00 O ATOM 473 CB TYR A 37 5.607 -0.157 3.267 1.00 0.00 C ATOM 474 CG TYR A 37 4.438 -0.927 3.838 1.00 0.00 C ATOM 475 CD1 TYR A 37 4.285 -1.079 5.211 1.00 0.00 C ATOM 476 CD2 TYR A 37 3.486 -1.502 3.006 1.00 0.00 C ATOM 477 CE1 TYR A 37 3.219 -1.782 5.737 1.00 0.00 C ATOM 478 CE2 TYR A 37 2.416 -2.205 3.523 1.00 0.00 C ATOM 479 CZ TYR A 37 2.286 -2.343 4.889 1.00 0.00 C ATOM 480 OH TYR A 37 1.222 -3.044 5.409 1.00 0.00 O ATOM 0 H TYR A 37 4.896 2.547 2.304 1.00 0.00 H new ATOM 0 HA TYR A 37 5.566 1.292 4.855 1.00 0.00 H new ATOM 0 HB2 TYR A 37 5.528 -0.147 2.180 1.00 0.00 H new ATOM 0 HB3 TYR A 37 6.531 -0.679 3.515 1.00 0.00 H new ATOM 0 HD1 TYR A 37 5.012 -0.640 5.878 1.00 0.00 H new ATOM 0 HD2 TYR A 37 3.584 -1.397 1.936 1.00 0.00 H new ATOM 0 HE1 TYR A 37 3.116 -1.892 6.806 1.00 0.00 H new ATOM 0 HE2 TYR A 37 1.685 -2.645 2.861 1.00 0.00 H new ATOM 0 HH TYR A 37 1.051 -3.836 4.857 1.00 0.00 H new ATOM 490 N CYS A 38 8.035 1.608 4.331 1.00 0.00 N ATOM 491 CA CYS A 38 9.394 2.102 4.144 1.00 0.00 C ATOM 492 C CYS A 38 10.138 1.265 3.108 1.00 0.00 C ATOM 493 O CYS A 38 11.317 1.492 2.841 1.00 0.00 O ATOM 494 CB CYS A 38 10.153 2.084 5.471 1.00 0.00 C ATOM 495 SG CYS A 38 10.254 0.439 6.248 1.00 0.00 S ATOM 0 H CYS A 38 7.899 1.062 5.182 1.00 0.00 H new ATOM 0 HA CYS A 38 9.335 3.128 3.782 1.00 0.00 H new ATOM 0 HB2 CYS A 38 11.163 2.458 5.305 1.00 0.00 H new ATOM 0 HB3 CYS A 38 9.668 2.772 6.164 1.00 0.00 H new ATOM 0 HG CYS A 38 9.059 -0.060 6.364 1.00 0.00 H new ATOM 500 N GLY A 39 9.440 0.294 2.526 1.00 0.00 N ATOM 501 CA GLY A 39 10.050 -0.562 1.526 1.00 0.00 C ATOM 502 C GLY A 39 9.218 -1.795 1.233 1.00 0.00 C ATOM 503 O GLY A 39 8.467 -2.263 2.088 1.00 0.00 O ATOM 0 H GLY A 39 8.463 0.085 2.730 1.00 0.00 H new ATOM 0 HA2 GLY A 39 10.192 0.004 0.605 1.00 0.00 H new ATOM 0 HA3 GLY A 39 11.039 -0.868 1.868 1.00 0.00 H new ATOM 507 N SER A 40 9.351 -2.321 0.019 1.00 0.00 N ATOM 508 CA SER A 40 8.601 -3.504 -0.387 1.00 0.00 C ATOM 509 C SER A 40 8.702 -4.601 0.668 1.00 0.00 C ATOM 510 O SER A 40 7.745 -5.337 0.910 1.00 0.00 O ATOM 511 CB SER A 40 9.116 -4.024 -1.731 1.00 0.00 C ATOM 512 OG SER A 40 10.500 -4.321 -1.666 1.00 0.00 O ATOM 0 H SER A 40 9.971 -1.947 -0.700 1.00 0.00 H new ATOM 0 HA SER A 40 7.554 -3.221 -0.492 1.00 0.00 H new ATOM 0 HB2 SER A 40 8.562 -4.919 -2.015 1.00 0.00 H new ATOM 0 HB3 SER A 40 8.937 -3.279 -2.506 1.00 0.00 H new ATOM 0 HG SER A 40 10.805 -4.653 -2.536 1.00 0.00 H new ATOM 518 N PHE A 41 9.870 -4.704 1.295 1.00 0.00 N ATOM 519 CA PHE A 41 10.099 -5.711 2.324 1.00 0.00 C ATOM 520 C PHE A 41 9.140 -5.519 3.496 1.00 0.00 C ATOM 521 O PHE A 41 8.543 -6.478 3.988 1.00 0.00 O ATOM 522 CB PHE A 41 11.545 -5.646 2.819 1.00 0.00 C ATOM 523 CG PHE A 41 11.968 -6.860 3.597 1.00 0.00 C ATOM 524 CD1 PHE A 41 11.389 -7.149 4.822 1.00 0.00 C ATOM 525 CD2 PHE A 41 12.944 -7.710 3.104 1.00 0.00 C ATOM 526 CE1 PHE A 41 11.775 -8.265 5.541 1.00 0.00 C ATOM 527 CE2 PHE A 41 13.334 -8.827 3.818 1.00 0.00 C ATOM 528 CZ PHE A 41 12.750 -9.104 5.038 1.00 0.00 C ATOM 0 H PHE A 41 10.672 -4.102 1.108 1.00 0.00 H new ATOM 0 HA PHE A 41 9.916 -6.691 1.884 1.00 0.00 H new ATOM 0 HB2 PHE A 41 12.208 -5.524 1.963 1.00 0.00 H new ATOM 0 HB3 PHE A 41 11.667 -4.762 3.445 1.00 0.00 H new ATOM 0 HD1 PHE A 41 10.627 -6.495 5.220 1.00 0.00 H new ATOM 0 HD2 PHE A 41 13.405 -7.497 2.151 1.00 0.00 H new ATOM 0 HE1 PHE A 41 11.315 -8.480 6.494 1.00 0.00 H new ATOM 0 HE2 PHE A 41 14.095 -9.483 3.422 1.00 0.00 H new ATOM 0 HZ PHE A 41 13.055 -9.975 5.598 1.00 0.00 H new ATOM 538 N CYS A 42 8.997 -4.275 3.938 1.00 0.00 N ATOM 539 CA CYS A 42 8.112 -3.955 5.051 1.00 0.00 C ATOM 540 C CYS A 42 6.655 -4.212 4.680 1.00 0.00 C ATOM 541 O CYS A 42 5.806 -4.396 5.551 1.00 0.00 O ATOM 542 CB CYS A 42 8.293 -2.494 5.470 1.00 0.00 C ATOM 543 SG CYS A 42 7.627 -2.106 7.121 1.00 0.00 S ATOM 0 H CYS A 42 9.483 -3.471 3.542 1.00 0.00 H new ATOM 0 HA CYS A 42 8.374 -4.602 5.888 1.00 0.00 H new ATOM 0 HB2 CYS A 42 9.355 -2.251 5.452 1.00 0.00 H new ATOM 0 HB3 CYS A 42 7.807 -1.853 4.734 1.00 0.00 H new ATOM 0 HG CYS A 42 7.270 -0.857 7.162 1.00 0.00 H new ATOM 548 N GLN A 43 6.375 -4.225 3.381 1.00 0.00 N ATOM 549 CA GLN A 43 5.020 -4.460 2.894 1.00 0.00 C ATOM 550 C GLN A 43 4.688 -5.949 2.905 1.00 0.00 C ATOM 551 O GLN A 43 3.650 -6.360 3.424 1.00 0.00 O ATOM 552 CB GLN A 43 4.859 -3.900 1.480 1.00 0.00 C ATOM 553 CG GLN A 43 3.524 -4.240 0.839 1.00 0.00 C ATOM 554 CD GLN A 43 3.506 -3.970 -0.652 1.00 0.00 C ATOM 555 OE1 GLN A 43 4.145 -3.034 -1.133 1.00 0.00 O ATOM 556 NE2 GLN A 43 2.773 -4.791 -1.395 1.00 0.00 N ATOM 0 H GLN A 43 7.067 -4.076 2.647 1.00 0.00 H new ATOM 0 HA GLN A 43 4.327 -3.947 3.561 1.00 0.00 H new ATOM 0 HB2 GLN A 43 4.971 -2.816 1.513 1.00 0.00 H new ATOM 0 HB3 GLN A 43 5.663 -4.285 0.852 1.00 0.00 H new ATOM 0 HG2 GLN A 43 3.298 -5.291 1.017 1.00 0.00 H new ATOM 0 HG3 GLN A 43 2.737 -3.659 1.319 1.00 0.00 H new ATOM 0 HE21 GLN A 43 2.259 -5.554 -0.956 1.00 0.00 H new ATOM 0 HE22 GLN A 43 2.724 -4.658 -2.405 1.00 0.00 H new ATOM 565 N HIS A 44 5.577 -6.752 2.329 1.00 0.00 N ATOM 566 CA HIS A 44 5.378 -8.196 2.272 1.00 0.00 C ATOM 567 C HIS A 44 5.084 -8.759 3.660 1.00 0.00 C ATOM 568 O HIS A 44 4.184 -9.581 3.830 1.00 0.00 O ATOM 569 CB HIS A 44 6.613 -8.879 1.684 1.00 0.00 C ATOM 570 CG HIS A 44 6.734 -8.722 0.199 1.00 0.00 C ATOM 571 ND1 HIS A 44 7.035 -9.769 -0.646 1.00 0.00 N ATOM 572 CD2 HIS A 44 6.591 -7.632 -0.590 1.00 0.00 C ATOM 573 CE1 HIS A 44 7.074 -9.329 -1.891 1.00 0.00 C ATOM 574 NE2 HIS A 44 6.808 -8.035 -1.885 1.00 0.00 N ATOM 0 H HIS A 44 6.441 -6.428 1.895 1.00 0.00 H new ATOM 0 HA HIS A 44 4.521 -8.395 1.629 1.00 0.00 H new ATOM 0 HB2 HIS A 44 7.505 -8.470 2.158 1.00 0.00 H new ATOM 0 HB3 HIS A 44 6.581 -9.941 1.928 1.00 0.00 H new ATOM 0 HD2 HIS A 44 6.351 -6.631 -0.262 1.00 0.00 H new ATOM 0 HE1 HIS A 44 7.287 -9.926 -2.765 1.00 0.00 H new ATOM 0 HE2 HIS A 44 6.770 -7.433 -2.708 1.00 0.00 H new ATOM 583 N LYS A 45 5.849 -8.310 4.649 1.00 0.00 N ATOM 584 CA LYS A 45 5.671 -8.768 6.022 1.00 0.00 C ATOM 585 C LYS A 45 4.383 -8.208 6.619 1.00 0.00 C ATOM 586 O LYS A 45 3.690 -8.890 7.374 1.00 0.00 O ATOM 587 CB LYS A 45 6.867 -8.350 6.880 1.00 0.00 C ATOM 588 CG LYS A 45 6.859 -6.880 7.261 1.00 0.00 C ATOM 589 CD LYS A 45 7.989 -6.545 8.219 1.00 0.00 C ATOM 590 CE LYS A 45 7.677 -7.010 9.633 1.00 0.00 C ATOM 591 NZ LYS A 45 8.888 -7.004 10.500 1.00 0.00 N ATOM 0 H LYS A 45 6.598 -7.629 4.525 1.00 0.00 H new ATOM 0 HA LYS A 45 5.603 -9.856 6.010 1.00 0.00 H new ATOM 0 HB2 LYS A 45 6.879 -8.952 7.789 1.00 0.00 H new ATOM 0 HB3 LYS A 45 7.787 -8.571 6.338 1.00 0.00 H new ATOM 0 HG2 LYS A 45 6.950 -6.270 6.362 1.00 0.00 H new ATOM 0 HG3 LYS A 45 5.904 -6.628 7.722 1.00 0.00 H new ATOM 0 HD2 LYS A 45 8.910 -7.015 7.875 1.00 0.00 H new ATOM 0 HD3 LYS A 45 8.161 -5.469 8.218 1.00 0.00 H new ATOM 0 HE2 LYS A 45 6.916 -6.363 10.068 1.00 0.00 H new ATOM 0 HE3 LYS A 45 7.259 -8.016 9.600 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 8.633 -7.327 11.455 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 9.605 -7.641 10.099 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 9.273 -6.039 10.552 1.00 0.00 H new ATOM 605 N ASP A 46 4.069 -6.964 6.276 1.00 0.00 N ATOM 606 CA ASP A 46 2.864 -6.313 6.776 1.00 0.00 C ATOM 607 C ASP A 46 1.719 -6.449 5.777 1.00 0.00 C ATOM 608 O ASP A 46 0.697 -5.772 5.894 1.00 0.00 O ATOM 609 CB ASP A 46 3.136 -4.836 7.061 1.00 0.00 C ATOM 610 CG ASP A 46 2.256 -4.287 8.166 1.00 0.00 C ATOM 611 OD1 ASP A 46 1.079 -4.697 8.245 1.00 0.00 O ATOM 612 OD2 ASP A 46 2.743 -3.447 8.952 1.00 0.00 O ATOM 0 H ASP A 46 4.633 -6.386 5.653 1.00 0.00 H new ATOM 0 HA ASP A 46 2.574 -6.806 7.704 1.00 0.00 H new ATOM 0 HB2 ASP A 46 4.183 -4.709 7.338 1.00 0.00 H new ATOM 0 HB3 ASP A 46 2.975 -4.258 6.151 1.00 0.00 H new ATOM 617 N TRP A 47 1.897 -7.326 4.796 1.00 0.00 N ATOM 618 CA TRP A 47 0.879 -7.549 3.776 1.00 0.00 C ATOM 619 C TRP A 47 -0.132 -8.593 4.235 1.00 0.00 C ATOM 620 O TRP A 47 -1.319 -8.301 4.374 1.00 0.00 O ATOM 621 CB TRP A 47 1.530 -7.994 2.465 1.00 0.00 C ATOM 622 CG TRP A 47 0.550 -8.533 1.468 1.00 0.00 C ATOM 623 CD1 TRP A 47 0.526 -9.792 0.939 1.00 0.00 C ATOM 624 CD2 TRP A 47 -0.548 -7.828 0.878 1.00 0.00 C ATOM 625 NE1 TRP A 47 -0.520 -9.912 0.057 1.00 0.00 N ATOM 626 CE2 TRP A 47 -1.195 -8.721 0.002 1.00 0.00 C ATOM 627 CE3 TRP A 47 -1.049 -6.529 1.007 1.00 0.00 C ATOM 628 CZ2 TRP A 47 -2.314 -8.355 -0.741 1.00 0.00 C ATOM 629 CZ3 TRP A 47 -2.160 -6.168 0.269 1.00 0.00 C ATOM 630 CH2 TRP A 47 -2.783 -7.078 -0.595 1.00 0.00 C ATOM 0 H TRP A 47 2.737 -7.894 4.685 1.00 0.00 H new ATOM 0 HA TRP A 47 0.353 -6.609 3.612 1.00 0.00 H new ATOM 0 HB2 TRP A 47 2.058 -7.148 2.024 1.00 0.00 H new ATOM 0 HB3 TRP A 47 2.277 -8.759 2.680 1.00 0.00 H new ATOM 0 HD1 TRP A 47 1.227 -10.578 1.179 1.00 0.00 H new ATOM 0 HE1 TRP A 47 -0.756 -10.752 -0.472 1.00 0.00 H new ATOM 0 HE3 TRP A 47 -0.576 -5.821 1.671 1.00 0.00 H new ATOM 0 HZ2 TRP A 47 -2.795 -9.054 -1.409 1.00 0.00 H new ATOM 0 HZ3 TRP A 47 -2.555 -5.167 0.360 1.00 0.00 H new ATOM 0 HH2 TRP A 47 -3.651 -6.765 -1.157 1.00 0.00 H new ATOM 641 N GLU A 48 0.346 -9.811 4.471 1.00 0.00 N ATOM 642 CA GLU A 48 -0.519 -10.898 4.914 1.00 0.00 C ATOM 643 C GLU A 48 -1.454 -10.430 6.026 1.00 0.00 C ATOM 644 O GLU A 48 -2.494 -11.040 6.276 1.00 0.00 O ATOM 645 CB GLU A 48 0.321 -12.080 5.404 1.00 0.00 C ATOM 646 CG GLU A 48 1.361 -11.699 6.443 1.00 0.00 C ATOM 647 CD GLU A 48 1.724 -12.853 7.357 1.00 0.00 C ATOM 648 OE1 GLU A 48 0.829 -13.341 8.079 1.00 0.00 O ATOM 649 OE2 GLU A 48 2.901 -13.270 7.350 1.00 0.00 O ATOM 0 H GLU A 48 1.327 -10.069 4.363 1.00 0.00 H new ATOM 0 HA GLU A 48 -1.123 -11.217 4.065 1.00 0.00 H new ATOM 0 HB2 GLU A 48 -0.342 -12.836 5.826 1.00 0.00 H new ATOM 0 HB3 GLU A 48 0.823 -12.537 4.551 1.00 0.00 H new ATOM 0 HG2 GLU A 48 2.260 -11.344 5.939 1.00 0.00 H new ATOM 0 HG3 GLU A 48 0.983 -10.871 7.043 1.00 0.00 H new ATOM 656 N LYS A 49 -1.077 -9.343 6.690 1.00 0.00 N ATOM 657 CA LYS A 49 -1.880 -8.791 7.774 1.00 0.00 C ATOM 658 C LYS A 49 -2.746 -7.638 7.277 1.00 0.00 C ATOM 659 O LYS A 49 -3.919 -7.529 7.635 1.00 0.00 O ATOM 660 CB LYS A 49 -0.977 -8.311 8.913 1.00 0.00 C ATOM 661 CG LYS A 49 -0.172 -9.424 9.560 1.00 0.00 C ATOM 662 CD LYS A 49 -0.925 -10.056 10.719 1.00 0.00 C ATOM 663 CE LYS A 49 -0.561 -11.524 10.886 1.00 0.00 C ATOM 664 NZ LYS A 49 0.594 -11.707 11.808 1.00 0.00 N ATOM 0 H LYS A 49 -0.219 -8.826 6.496 1.00 0.00 H new ATOM 0 HA LYS A 49 -2.534 -9.580 8.146 1.00 0.00 H new ATOM 0 HB2 LYS A 49 -0.292 -7.555 8.529 1.00 0.00 H new ATOM 0 HB3 LYS A 49 -1.591 -7.828 9.674 1.00 0.00 H new ATOM 0 HG2 LYS A 49 0.059 -10.187 8.816 1.00 0.00 H new ATOM 0 HG3 LYS A 49 0.779 -9.027 9.916 1.00 0.00 H new ATOM 0 HD2 LYS A 49 -0.698 -9.517 11.639 1.00 0.00 H new ATOM 0 HD3 LYS A 49 -1.998 -9.963 10.551 1.00 0.00 H new ATOM 0 HE2 LYS A 49 -1.422 -12.070 11.270 1.00 0.00 H new ATOM 0 HE3 LYS A 49 -0.320 -11.952 9.913 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 0.811 -12.720 11.896 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 1.423 -11.207 11.429 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 0.355 -11.322 12.744 1.00 0.00 H new ATOM 678 N HIS A 50 -2.160 -6.778 6.449 1.00 0.00 N ATOM 679 CA HIS A 50 -2.879 -5.634 5.901 1.00 0.00 C ATOM 680 C HIS A 50 -3.940 -6.086 4.902 1.00 0.00 C ATOM 681 O HIS A 50 -5.105 -5.699 5.001 1.00 0.00 O ATOM 682 CB HIS A 50 -1.905 -4.669 5.224 1.00 0.00 C ATOM 683 CG HIS A 50 -2.571 -3.687 4.311 1.00 0.00 C ATOM 684 ND1 HIS A 50 -3.336 -2.634 4.767 1.00 0.00 N ATOM 685 CD2 HIS A 50 -2.583 -3.601 2.960 1.00 0.00 C ATOM 686 CE1 HIS A 50 -3.791 -1.944 3.737 1.00 0.00 C ATOM 687 NE2 HIS A 50 -3.348 -2.509 2.629 1.00 0.00 N ATOM 0 H HIS A 50 -1.190 -6.852 6.143 1.00 0.00 H new ATOM 0 HA HIS A 50 -3.375 -5.121 6.725 1.00 0.00 H new ATOM 0 HB2 HIS A 50 -1.355 -4.124 5.991 1.00 0.00 H new ATOM 0 HB3 HIS A 50 -1.174 -5.244 4.655 1.00 0.00 H new ATOM 0 HD2 HIS A 50 -2.084 -4.267 2.271 1.00 0.00 H new ATOM 0 HE1 HIS A 50 -4.419 -1.067 3.792 1.00 0.00 H new ATOM 0 HE2 HIS A 50 -3.542 -2.187 1.681 1.00 0.00 H new ATOM 696 N HIS A 51 -3.530 -6.908 3.941 1.00 0.00 N ATOM 697 CA HIS A 51 -4.446 -7.413 2.925 1.00 0.00 C ATOM 698 C HIS A 51 -5.769 -7.845 3.551 1.00 0.00 C ATOM 699 O HIS A 51 -6.792 -7.927 2.871 1.00 0.00 O ATOM 700 CB HIS A 51 -3.815 -8.588 2.177 1.00 0.00 C ATOM 701 CG HIS A 51 -4.813 -9.466 1.488 1.00 0.00 C ATOM 702 ND1 HIS A 51 -5.734 -8.988 0.579 1.00 0.00 N ATOM 703 CD2 HIS A 51 -5.031 -10.798 1.577 1.00 0.00 C ATOM 704 CE1 HIS A 51 -6.476 -9.989 0.140 1.00 0.00 C ATOM 705 NE2 HIS A 51 -6.070 -11.099 0.730 1.00 0.00 N ATOM 0 H HIS A 51 -2.570 -7.238 3.845 1.00 0.00 H new ATOM 0 HA HIS A 51 -4.645 -6.607 2.219 1.00 0.00 H new ATOM 0 HB2 HIS A 51 -3.112 -8.202 1.439 1.00 0.00 H new ATOM 0 HB3 HIS A 51 -3.240 -9.189 2.881 1.00 0.00 H new ATOM 0 HD1 HIS A 51 -5.827 -8.014 0.291 1.00 0.00 H new ATOM 0 HD2 HIS A 51 -4.489 -11.495 2.198 1.00 0.00 H new ATOM 0 HE1 HIS A 51 -7.278 -9.913 -0.579 1.00 0.00 H new ATOM 714 N HIS A 52 -5.740 -8.120 4.851 1.00 0.00 N ATOM 715 CA HIS A 52 -6.937 -8.544 5.569 1.00 0.00 C ATOM 716 C HIS A 52 -7.988 -7.438 5.574 1.00 0.00 C ATOM 717 O HIS A 52 -9.099 -7.627 6.070 1.00 0.00 O ATOM 718 CB HIS A 52 -6.584 -8.935 7.005 1.00 0.00 C ATOM 719 CG HIS A 52 -5.773 -10.190 7.102 1.00 0.00 C ATOM 720 ND1 HIS A 52 -5.838 -11.202 6.168 1.00 0.00 N ATOM 721 CD2 HIS A 52 -4.874 -10.594 8.030 1.00 0.00 C ATOM 722 CE1 HIS A 52 -5.016 -12.175 6.518 1.00 0.00 C ATOM 723 NE2 HIS A 52 -4.418 -11.830 7.644 1.00 0.00 N ATOM 0 H HIS A 52 -4.902 -8.057 5.428 1.00 0.00 H new ATOM 0 HA HIS A 52 -7.351 -9.412 5.055 1.00 0.00 H new ATOM 0 HB2 HIS A 52 -6.031 -8.118 7.470 1.00 0.00 H new ATOM 0 HB3 HIS A 52 -7.504 -9.062 7.575 1.00 0.00 H new ATOM 0 HD2 HIS A 52 -4.572 -10.046 8.910 1.00 0.00 H new ATOM 0 HE1 HIS A 52 -4.860 -13.096 5.976 1.00 0.00 H new ATOM 0 HE2 HIS A 52 -3.729 -12.391 8.145 1.00 0.00 H new ATOM 732 N ILE A 53 -7.629 -6.285 5.020 1.00 0.00 N ATOM 733 CA ILE A 53 -8.541 -5.150 4.960 1.00 0.00 C ATOM 734 C ILE A 53 -8.754 -4.690 3.522 1.00 0.00 C ATOM 735 O ILE A 53 -9.825 -4.198 3.167 1.00 0.00 O ATOM 736 CB ILE A 53 -8.020 -3.965 5.794 1.00 0.00 C ATOM 737 CG1 ILE A 53 -6.989 -3.165 4.995 1.00 0.00 C ATOM 738 CG2 ILE A 53 -7.418 -4.460 7.100 1.00 0.00 C ATOM 739 CD1 ILE A 53 -6.457 -1.957 5.734 1.00 0.00 C ATOM 0 H ILE A 53 -6.713 -6.112 4.606 1.00 0.00 H new ATOM 0 HA ILE A 53 -9.491 -5.487 5.375 1.00 0.00 H new ATOM 0 HB ILE A 53 -8.858 -3.309 6.029 1.00 0.00 H new ATOM 0 HG12 ILE A 53 -6.156 -3.818 4.736 1.00 0.00 H new ATOM 0 HG13 ILE A 53 -7.441 -2.838 4.059 1.00 0.00 H new ATOM 0 HG21 ILE A 53 -7.054 -3.610 7.678 1.00 0.00 H new ATOM 0 HG22 ILE A 53 -8.178 -4.990 7.673 1.00 0.00 H new ATOM 0 HG23 ILE A 53 -6.589 -5.135 6.886 1.00 0.00 H new ATOM 0 HD11 ILE A 53 -5.731 -1.438 5.108 1.00 0.00 H new ATOM 0 HD12 ILE A 53 -7.281 -1.283 5.970 1.00 0.00 H new ATOM 0 HD13 ILE A 53 -5.975 -2.278 6.657 1.00 0.00 H new ATOM 751 N CYS A 54 -7.726 -4.856 2.695 1.00 0.00 N ATOM 752 CA CYS A 54 -7.799 -4.460 1.294 1.00 0.00 C ATOM 753 C CYS A 54 -7.865 -5.685 0.386 1.00 0.00 C ATOM 754 O CYS A 54 -7.409 -6.768 0.752 1.00 0.00 O ATOM 755 CB CYS A 54 -6.591 -3.599 0.922 1.00 0.00 C ATOM 756 SG CYS A 54 -5.056 -4.545 0.660 1.00 0.00 S ATOM 0 H CYS A 54 -6.832 -5.262 2.972 1.00 0.00 H new ATOM 0 HA CYS A 54 -8.709 -3.876 1.154 1.00 0.00 H new ATOM 0 HB2 CYS A 54 -6.821 -3.042 0.014 1.00 0.00 H new ATOM 0 HB3 CYS A 54 -6.423 -2.866 1.712 1.00 0.00 H new ATOM 0 HG CYS A 54 -4.115 -3.743 0.257 1.00 0.00 H new ATOM 761 N SER A 55 -8.434 -5.504 -0.802 1.00 0.00 N ATOM 762 CA SER A 55 -8.563 -6.594 -1.762 1.00 0.00 C ATOM 763 C SER A 55 -7.190 -7.103 -2.193 1.00 0.00 C ATOM 764 O SER A 55 -6.865 -8.275 -2.010 1.00 0.00 O ATOM 765 CB SER A 55 -9.356 -6.133 -2.986 1.00 0.00 C ATOM 766 OG SER A 55 -9.654 -7.223 -3.841 1.00 0.00 O ATOM 0 H SER A 55 -8.813 -4.613 -1.122 1.00 0.00 H new ATOM 0 HA SER A 55 -9.099 -7.410 -1.278 1.00 0.00 H new ATOM 0 HB2 SER A 55 -10.282 -5.655 -2.665 1.00 0.00 H new ATOM 0 HB3 SER A 55 -8.784 -5.384 -3.533 1.00 0.00 H new ATOM 0 HG SER A 55 -10.163 -6.902 -4.615 1.00 0.00 H new ATOM 772 N GLY A 56 -6.389 -6.211 -2.767 1.00 0.00 N ATOM 773 CA GLY A 56 -5.061 -6.587 -3.216 1.00 0.00 C ATOM 774 C GLY A 56 -4.945 -6.612 -4.727 1.00 0.00 C ATOM 775 O GLY A 56 -5.937 -6.505 -5.449 1.00 0.00 O ATOM 0 H GLY A 56 -6.636 -5.235 -2.929 1.00 0.00 H new ATOM 0 HA2 GLY A 56 -4.332 -5.886 -2.810 1.00 0.00 H new ATOM 0 HA3 GLY A 56 -4.812 -7.571 -2.819 1.00 0.00 H new ATOM 779 N PRO A 57 -3.709 -6.754 -5.227 1.00 0.00 N ATOM 780 CA PRO A 57 -3.437 -6.795 -6.667 1.00 0.00 C ATOM 781 C PRO A 57 -3.954 -8.073 -7.319 1.00 0.00 C ATOM 782 O PRO A 57 -3.670 -8.345 -8.485 1.00 0.00 O ATOM 783 CB PRO A 57 -1.909 -6.737 -6.742 1.00 0.00 C ATOM 784 CG PRO A 57 -1.445 -7.290 -5.439 1.00 0.00 C ATOM 785 CD PRO A 57 -2.481 -6.887 -4.425 1.00 0.00 C ATOM 0 HA PRO A 57 -3.935 -5.984 -7.198 1.00 0.00 H new ATOM 0 HB2 PRO A 57 -1.531 -7.325 -7.579 1.00 0.00 H new ATOM 0 HB3 PRO A 57 -1.558 -5.715 -6.886 1.00 0.00 H new ATOM 0 HG2 PRO A 57 -1.348 -8.375 -5.488 1.00 0.00 H new ATOM 0 HG3 PRO A 57 -0.465 -6.894 -5.174 1.00 0.00 H new ATOM 0 HD2 PRO A 57 -2.591 -7.638 -3.643 1.00 0.00 H new ATOM 0 HD3 PRO A 57 -2.219 -5.950 -3.933 1.00 0.00 H new