USER MOD reduce.3.24.130724 H: found=0, std=0, add=395, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 396 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 31 ASN : amide:sc= -6.9! C(o=-11!,f=-12!) USER MOD Set 1.2: A 45 CYS SG : rot -50:sc= -3.92! USER MOD Single : A 18 ASN : amide:sc= 0.368 K(o=0.37,f=-0.43) USER MOD Single : A 21 ASN : amide:sc= 0 X(o=0,f=-0.079) USER MOD Single : A 24 GLN : amide:sc= -0.0383 K(o=-0.038,f=-2.4!) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 SER OG : rot 180:sc= 0.079 USER MOD Single : A 35 SER OG : rot -101:sc= 0.327 USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 43 THR OG1 : rot 180:sc= 0 USER MOD Single : A 55 GLN : amide:sc= -1.29 K(o=-1.3,f=-3.4!) USER MOD ----------------------------------------------------------------- ATOM 201 N ASP A 13 -2.152 -4.170 -5.867 1.00 0.00 N ATOM 202 CA ASP A 13 -2.524 -2.736 -6.033 1.00 0.00 C ATOM 203 C ASP A 13 -1.274 -1.892 -6.267 1.00 0.00 C ATOM 204 O ASP A 13 -0.217 -2.165 -5.734 1.00 0.00 O ATOM 205 CB ASP A 13 -3.198 -2.348 -4.718 1.00 0.00 C ATOM 206 CG ASP A 13 -4.714 -2.505 -4.858 1.00 0.00 C ATOM 207 OD1 ASP A 13 -5.308 -1.712 -5.570 1.00 0.00 O ATOM 208 OD2 ASP A 13 -5.253 -3.414 -4.250 1.00 0.00 O ATOM 0 HA ASP A 13 -3.180 -2.574 -6.889 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -2.829 -2.978 -3.908 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -2.950 -1.318 -4.460 1.00 0.00 H new ATOM 213 N ARG A 14 -1.383 -0.873 -7.069 1.00 0.00 N ATOM 214 CA ARG A 14 -0.201 -0.018 -7.349 1.00 0.00 C ATOM 215 C ARG A 14 0.430 0.470 -6.041 1.00 0.00 C ATOM 216 O ARG A 14 1.635 0.546 -5.914 1.00 0.00 O ATOM 217 CB ARG A 14 -0.748 1.162 -8.151 1.00 0.00 C ATOM 218 CG ARG A 14 -1.079 0.702 -9.572 1.00 0.00 C ATOM 219 CD ARG A 14 0.174 0.114 -10.223 1.00 0.00 C ATOM 220 NE ARG A 14 -0.071 0.214 -11.687 1.00 0.00 N ATOM 221 CZ ARG A 14 0.932 0.380 -12.503 1.00 0.00 C ATOM 222 NH1 ARG A 14 2.116 -0.068 -12.183 1.00 0.00 N ATOM 223 NH2 ARG A 14 0.753 0.996 -13.640 1.00 0.00 N ATOM 0 H ARG A 14 -2.242 -0.595 -7.544 1.00 0.00 H new ATOM 0 HA ARG A 14 0.576 -0.558 -7.891 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -1.641 1.561 -7.669 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -0.014 1.968 -8.180 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -1.874 -0.044 -9.548 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -1.448 1.542 -10.161 1.00 0.00 H new ATOM 0 HD2 ARG A 14 1.067 0.668 -9.933 1.00 0.00 H new ATOM 0 HD3 ARG A 14 0.329 -0.921 -9.918 1.00 0.00 H new ATOM 0 HE ARG A 14 -1.022 0.153 -12.051 1.00 0.00 H new ATOM 0 HH11 ARG A 14 2.257 -0.548 -11.294 1.00 0.00 H new ATOM 0 HH12 ARG A 14 2.900 0.062 -12.822 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -0.171 1.347 -13.890 1.00 0.00 H new ATOM 0 HH22 ARG A 14 1.538 1.126 -14.279 1.00 0.00 H new ATOM 237 N ILE A 15 -0.374 0.810 -5.075 1.00 0.00 N ATOM 238 CA ILE A 15 0.181 1.306 -3.782 1.00 0.00 C ATOM 239 C ILE A 15 0.808 0.158 -2.985 1.00 0.00 C ATOM 240 O ILE A 15 1.626 0.373 -2.114 1.00 0.00 O ATOM 241 CB ILE A 15 -1.020 1.883 -3.032 1.00 0.00 C ATOM 242 CG1 ILE A 15 -1.877 2.717 -3.994 1.00 0.00 C ATOM 243 CG2 ILE A 15 -0.525 2.774 -1.892 1.00 0.00 C ATOM 244 CD1 ILE A 15 -0.969 3.546 -4.908 1.00 0.00 C ATOM 0 H ILE A 15 -1.392 0.767 -5.122 1.00 0.00 H new ATOM 0 HA ILE A 15 0.967 2.046 -3.933 1.00 0.00 H new ATOM 0 HB ILE A 15 -1.620 1.068 -2.627 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -2.511 2.062 -4.592 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -2.539 3.374 -3.430 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -1.379 3.187 -1.356 1.00 0.00 H new ATOM 0 HG22 ILE A 15 0.083 2.184 -1.207 1.00 0.00 H new ATOM 0 HG23 ILE A 15 0.075 3.588 -2.300 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -1.581 4.137 -5.590 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -0.354 4.212 -4.303 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -0.325 2.880 -5.483 1.00 0.00 H new ATOM 256 N ASP A 16 0.431 -1.057 -3.267 1.00 0.00 N ATOM 257 CA ASP A 16 1.007 -2.203 -2.509 1.00 0.00 C ATOM 258 C ASP A 16 2.320 -2.664 -3.144 1.00 0.00 C ATOM 259 O ASP A 16 3.348 -2.711 -2.497 1.00 0.00 O ATOM 260 CB ASP A 16 -0.049 -3.305 -2.600 1.00 0.00 C ATOM 261 CG ASP A 16 -1.227 -2.961 -1.686 1.00 0.00 C ATOM 262 OD1 ASP A 16 -1.066 -2.090 -0.847 1.00 0.00 O ATOM 263 OD2 ASP A 16 -2.271 -3.574 -1.842 1.00 0.00 O ATOM 0 H ASP A 16 -0.248 -1.306 -3.986 1.00 0.00 H new ATOM 0 HA ASP A 16 1.237 -1.938 -1.477 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -0.392 -3.410 -3.629 1.00 0.00 H new ATOM 0 HB3 ASP A 16 0.383 -4.262 -2.309 1.00 0.00 H new ATOM 268 N ARG A 17 2.297 -3.012 -4.400 1.00 0.00 N ATOM 269 CA ARG A 17 3.549 -3.475 -5.059 1.00 0.00 C ATOM 270 C ARG A 17 4.629 -2.409 -4.947 1.00 0.00 C ATOM 271 O ARG A 17 5.774 -2.697 -4.656 1.00 0.00 O ATOM 272 CB ARG A 17 3.171 -3.709 -6.520 1.00 0.00 C ATOM 273 CG ARG A 17 3.009 -2.366 -7.230 1.00 0.00 C ATOM 274 CD ARG A 17 2.535 -2.605 -8.663 1.00 0.00 C ATOM 275 NE ARG A 17 3.173 -1.525 -9.465 1.00 0.00 N ATOM 276 CZ ARG A 17 4.139 -1.811 -10.294 1.00 0.00 C ATOM 277 NH1 ARG A 17 3.888 -2.492 -11.378 1.00 0.00 N ATOM 278 NH2 ARG A 17 5.356 -1.417 -10.038 1.00 0.00 N ATOM 0 H ARG A 17 1.470 -2.996 -4.996 1.00 0.00 H new ATOM 0 HA ARG A 17 3.947 -4.378 -4.596 1.00 0.00 H new ATOM 0 HB2 ARG A 17 3.940 -4.302 -7.014 1.00 0.00 H new ATOM 0 HB3 ARG A 17 2.243 -4.277 -6.579 1.00 0.00 H new ATOM 0 HG2 ARG A 17 2.290 -1.744 -6.696 1.00 0.00 H new ATOM 0 HG3 ARG A 17 3.956 -1.827 -7.233 1.00 0.00 H new ATOM 0 HD2 ARG A 17 2.835 -3.591 -9.019 1.00 0.00 H new ATOM 0 HD3 ARG A 17 1.448 -2.558 -8.732 1.00 0.00 H new ATOM 0 HE ARG A 17 2.855 -0.561 -9.366 1.00 0.00 H new ATOM 0 HH11 ARG A 17 2.937 -2.801 -11.577 1.00 0.00 H new ATOM 0 HH12 ARG A 17 4.643 -2.716 -12.026 1.00 0.00 H new ATOM 0 HH21 ARG A 17 5.552 -0.885 -9.190 1.00 0.00 H new ATOM 0 HH22 ARG A 17 6.111 -1.641 -10.686 1.00 0.00 H new ATOM 292 N ASN A 18 4.274 -1.183 -5.152 1.00 0.00 N ATOM 293 CA ASN A 18 5.277 -0.094 -5.030 1.00 0.00 C ATOM 294 C ASN A 18 5.693 0.049 -3.572 1.00 0.00 C ATOM 295 O ASN A 18 6.858 0.194 -3.259 1.00 0.00 O ATOM 296 CB ASN A 18 4.565 1.166 -5.521 1.00 0.00 C ATOM 297 CG ASN A 18 5.477 1.922 -6.491 1.00 0.00 C ATOM 298 OD1 ASN A 18 5.130 2.122 -7.638 1.00 0.00 O ATOM 299 ND2 ASN A 18 6.635 2.353 -6.075 1.00 0.00 N ATOM 0 H ASN A 18 3.331 -0.882 -5.400 1.00 0.00 H new ATOM 0 HA ASN A 18 6.181 -0.287 -5.607 1.00 0.00 H new ATOM 0 HB2 ASN A 18 3.631 0.899 -6.016 1.00 0.00 H new ATOM 0 HB3 ASN A 18 4.307 1.804 -4.676 1.00 0.00 H new ATOM 0 HD21 ASN A 18 7.250 2.858 -6.713 1.00 0.00 H new ATOM 0 HD22 ASN A 18 6.926 2.185 -5.112 1.00 0.00 H new ATOM 306 N ILE A 19 4.753 -0.025 -2.668 1.00 0.00 N ATOM 307 CA ILE A 19 5.109 0.069 -1.230 1.00 0.00 C ATOM 308 C ILE A 19 5.952 -1.145 -0.836 1.00 0.00 C ATOM 309 O ILE A 19 6.804 -1.069 0.027 1.00 0.00 O ATOM 310 CB ILE A 19 3.774 0.073 -0.482 1.00 0.00 C ATOM 311 CG1 ILE A 19 3.209 1.496 -0.458 1.00 0.00 C ATOM 312 CG2 ILE A 19 3.989 -0.410 0.953 1.00 0.00 C ATOM 313 CD1 ILE A 19 1.919 1.521 0.364 1.00 0.00 C ATOM 0 H ILE A 19 3.760 -0.146 -2.865 1.00 0.00 H new ATOM 0 HA ILE A 19 5.694 0.959 -0.998 1.00 0.00 H new ATOM 0 HB ILE A 19 3.074 -0.591 -0.988 1.00 0.00 H new ATOM 0 HG12 ILE A 19 3.940 2.181 -0.028 1.00 0.00 H new ATOM 0 HG13 ILE A 19 3.012 1.837 -1.474 1.00 0.00 H new ATOM 0 HG21 ILE A 19 3.037 -0.407 1.484 1.00 0.00 H new ATOM 0 HG22 ILE A 19 4.393 -1.422 0.939 1.00 0.00 H new ATOM 0 HG23 ILE A 19 4.690 0.254 1.459 1.00 0.00 H new ATOM 0 HD11 ILE A 19 1.518 2.534 0.380 1.00 0.00 H new ATOM 0 HD12 ILE A 19 1.188 0.849 -0.085 1.00 0.00 H new ATOM 0 HD13 ILE A 19 2.131 1.198 1.383 1.00 0.00 H new ATOM 325 N LEU A 20 5.737 -2.265 -1.480 1.00 0.00 N ATOM 326 CA LEU A 20 6.545 -3.471 -1.158 1.00 0.00 C ATOM 327 C LEU A 20 7.955 -3.311 -1.727 1.00 0.00 C ATOM 328 O LEU A 20 8.938 -3.579 -1.065 1.00 0.00 O ATOM 329 CB LEU A 20 5.823 -4.632 -1.844 1.00 0.00 C ATOM 330 CG LEU A 20 4.627 -5.065 -0.997 1.00 0.00 C ATOM 331 CD1 LEU A 20 3.594 -5.753 -1.891 1.00 0.00 C ATOM 332 CD2 LEU A 20 5.096 -6.042 0.085 1.00 0.00 C ATOM 0 H LEU A 20 5.038 -2.392 -2.212 1.00 0.00 H new ATOM 0 HA LEU A 20 6.641 -3.633 -0.084 1.00 0.00 H new ATOM 0 HB2 LEU A 20 5.488 -4.330 -2.836 1.00 0.00 H new ATOM 0 HB3 LEU A 20 6.507 -5.469 -1.980 1.00 0.00 H new ATOM 0 HG LEU A 20 4.177 -4.190 -0.527 1.00 0.00 H new ATOM 0 HD11 LEU A 20 2.740 -6.063 -1.289 1.00 0.00 H new ATOM 0 HD12 LEU A 20 3.261 -5.059 -2.663 1.00 0.00 H new ATOM 0 HD13 LEU A 20 4.044 -6.628 -2.360 1.00 0.00 H new ATOM 0 HD21 LEU A 20 4.244 -6.352 0.690 1.00 0.00 H new ATOM 0 HD22 LEU A 20 5.545 -6.917 -0.385 1.00 0.00 H new ATOM 0 HD23 LEU A 20 5.834 -5.553 0.721 1.00 0.00 H new ATOM 344 N ASN A 21 8.063 -2.853 -2.949 1.00 0.00 N ATOM 345 CA ASN A 21 9.411 -2.653 -3.548 1.00 0.00 C ATOM 346 C ASN A 21 10.155 -1.567 -2.777 1.00 0.00 C ATOM 347 O ASN A 21 11.368 -1.562 -2.697 1.00 0.00 O ATOM 348 CB ASN A 21 9.146 -2.208 -4.988 1.00 0.00 C ATOM 349 CG ASN A 21 10.458 -1.763 -5.636 1.00 0.00 C ATOM 350 OD1 ASN A 21 11.456 -2.451 -5.550 1.00 0.00 O ATOM 351 ND2 ASN A 21 10.499 -0.633 -6.288 1.00 0.00 N ATOM 0 H ASN A 21 7.278 -2.611 -3.553 1.00 0.00 H new ATOM 0 HA ASN A 21 10.024 -3.554 -3.514 1.00 0.00 H new ATOM 0 HB2 ASN A 21 8.707 -3.027 -5.558 1.00 0.00 H new ATOM 0 HB3 ASN A 21 8.426 -1.389 -5.000 1.00 0.00 H new ATOM 0 HD21 ASN A 21 11.369 -0.328 -6.725 1.00 0.00 H new ATOM 0 HD22 ASN A 21 9.661 -0.055 -6.360 1.00 0.00 H new ATOM 358 N GLU A 22 9.431 -0.650 -2.192 1.00 0.00 N ATOM 359 CA GLU A 22 10.087 0.428 -1.408 1.00 0.00 C ATOM 360 C GLU A 22 10.544 -0.115 -0.058 1.00 0.00 C ATOM 361 O GLU A 22 11.610 0.214 0.425 1.00 0.00 O ATOM 362 CB GLU A 22 9.009 1.495 -1.220 1.00 0.00 C ATOM 363 CG GLU A 22 9.033 2.460 -2.406 1.00 0.00 C ATOM 364 CD GLU A 22 7.601 2.847 -2.778 1.00 0.00 C ATOM 365 OE1 GLU A 22 6.710 2.567 -1.994 1.00 0.00 O ATOM 366 OE2 GLU A 22 7.419 3.415 -3.843 1.00 0.00 O ATOM 0 H GLU A 22 8.413 -0.604 -2.225 1.00 0.00 H new ATOM 0 HA GLU A 22 10.969 0.827 -1.908 1.00 0.00 H new ATOM 0 HB2 GLU A 22 8.028 1.026 -1.139 1.00 0.00 H new ATOM 0 HB3 GLU A 22 9.179 2.039 -0.291 1.00 0.00 H new ATOM 0 HG2 GLU A 22 9.607 3.351 -2.152 1.00 0.00 H new ATOM 0 HG3 GLU A 22 9.528 1.994 -3.258 1.00 0.00 H new ATOM 373 N LEU A 23 9.758 -0.960 0.549 1.00 0.00 N ATOM 374 CA LEU A 23 10.170 -1.535 1.854 1.00 0.00 C ATOM 375 C LEU A 23 11.355 -2.472 1.647 1.00 0.00 C ATOM 376 O LEU A 23 12.179 -2.654 2.521 1.00 0.00 O ATOM 377 CB LEU A 23 8.948 -2.301 2.353 1.00 0.00 C ATOM 378 CG LEU A 23 7.983 -1.322 3.019 1.00 0.00 C ATOM 379 CD1 LEU A 23 6.580 -1.925 3.043 1.00 0.00 C ATOM 380 CD2 LEU A 23 8.446 -1.046 4.452 1.00 0.00 C ATOM 0 H LEU A 23 8.853 -1.274 0.198 1.00 0.00 H new ATOM 0 HA LEU A 23 10.484 -0.776 2.570 1.00 0.00 H new ATOM 0 HB2 LEU A 23 8.456 -2.807 1.522 1.00 0.00 H new ATOM 0 HB3 LEU A 23 9.251 -3.072 3.062 1.00 0.00 H new ATOM 0 HG LEU A 23 7.966 -0.389 2.456 1.00 0.00 H new ATOM 0 HD11 LEU A 23 5.892 -1.226 3.518 1.00 0.00 H new ATOM 0 HD12 LEU A 23 6.251 -2.121 2.023 1.00 0.00 H new ATOM 0 HD13 LEU A 23 6.595 -2.859 3.605 1.00 0.00 H new ATOM 0 HD21 LEU A 23 7.758 -0.347 4.928 1.00 0.00 H new ATOM 0 HD22 LEU A 23 8.463 -1.979 5.015 1.00 0.00 H new ATOM 0 HD23 LEU A 23 9.447 -0.615 4.434 1.00 0.00 H new ATOM 392 N GLN A 24 11.468 -3.040 0.477 1.00 0.00 N ATOM 393 CA GLN A 24 12.622 -3.932 0.197 1.00 0.00 C ATOM 394 C GLN A 24 13.896 -3.093 0.100 1.00 0.00 C ATOM 395 O GLN A 24 14.920 -3.434 0.658 1.00 0.00 O ATOM 396 CB GLN A 24 12.304 -4.589 -1.145 1.00 0.00 C ATOM 397 CG GLN A 24 11.981 -6.068 -0.924 1.00 0.00 C ATOM 398 CD GLN A 24 13.282 -6.873 -0.873 1.00 0.00 C ATOM 399 OE1 GLN A 24 14.307 -6.367 -0.459 1.00 0.00 O ATOM 400 NE2 GLN A 24 13.284 -8.113 -1.278 1.00 0.00 N ATOM 0 H GLN A 24 10.811 -2.923 -0.294 1.00 0.00 H new ATOM 0 HA GLN A 24 12.779 -4.677 0.977 1.00 0.00 H new ATOM 0 HB2 GLN A 24 11.459 -4.088 -1.616 1.00 0.00 H new ATOM 0 HB3 GLN A 24 13.152 -4.488 -1.822 1.00 0.00 H new ATOM 0 HG2 GLN A 24 11.426 -6.195 0.005 1.00 0.00 H new ATOM 0 HG3 GLN A 24 11.344 -6.436 -1.728 1.00 0.00 H new ATOM 0 HE21 GLN A 24 12.424 -8.537 -1.625 1.00 0.00 H new ATOM 0 HE22 GLN A 24 14.146 -8.658 -1.247 1.00 0.00 H new ATOM 409 N LYS A 25 13.831 -1.977 -0.582 1.00 0.00 N ATOM 410 CA LYS A 25 15.030 -1.099 -0.682 1.00 0.00 C ATOM 411 C LYS A 25 15.222 -0.349 0.629 1.00 0.00 C ATOM 412 O LYS A 25 16.320 0.033 0.986 1.00 0.00 O ATOM 413 CB LYS A 25 14.720 -0.127 -1.820 1.00 0.00 C ATOM 414 CG LYS A 25 14.494 -0.911 -3.113 1.00 0.00 C ATOM 415 CD LYS A 25 15.133 -0.161 -4.283 1.00 0.00 C ATOM 416 CE LYS A 25 14.398 1.163 -4.502 1.00 0.00 C ATOM 417 NZ LYS A 25 15.448 2.211 -4.356 1.00 0.00 N ATOM 0 H LYS A 25 13.002 -1.639 -1.071 1.00 0.00 H new ATOM 0 HA LYS A 25 15.946 -1.659 -0.873 1.00 0.00 H new ATOM 0 HB2 LYS A 25 13.834 0.461 -1.579 1.00 0.00 H new ATOM 0 HB3 LYS A 25 15.544 0.575 -1.947 1.00 0.00 H new ATOM 0 HG2 LYS A 25 14.926 -1.908 -3.027 1.00 0.00 H new ATOM 0 HG3 LYS A 25 13.426 -1.041 -3.290 1.00 0.00 H new ATOM 0 HD2 LYS A 25 16.187 0.026 -4.077 1.00 0.00 H new ATOM 0 HD3 LYS A 25 15.087 -0.769 -5.187 1.00 0.00 H new ATOM 0 HE2 LYS A 25 13.936 1.201 -5.489 1.00 0.00 H new ATOM 0 HE3 LYS A 25 13.600 1.298 -3.772 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 15.023 3.150 -4.493 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 15.865 2.155 -3.405 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 16.190 2.060 -5.069 1.00 0.00 H new ATOM 431 N ASP A 26 14.166 -0.155 1.361 1.00 0.00 N ATOM 432 CA ASP A 26 14.284 0.549 2.660 1.00 0.00 C ATOM 433 C ASP A 26 13.429 -0.160 3.718 1.00 0.00 C ATOM 434 O ASP A 26 12.276 0.168 3.918 1.00 0.00 O ATOM 435 CB ASP A 26 13.754 1.960 2.399 1.00 0.00 C ATOM 436 CG ASP A 26 14.715 2.987 3.002 1.00 0.00 C ATOM 437 OD1 ASP A 26 15.835 3.070 2.528 1.00 0.00 O ATOM 438 OD2 ASP A 26 14.312 3.675 3.926 1.00 0.00 O ATOM 0 H ASP A 26 13.223 -0.455 1.114 1.00 0.00 H new ATOM 0 HA ASP A 26 15.308 0.564 3.032 1.00 0.00 H new ATOM 0 HB2 ASP A 26 13.651 2.129 1.327 1.00 0.00 H new ATOM 0 HB3 ASP A 26 12.762 2.074 2.836 1.00 0.00 H new ATOM 443 N GLY A 27 13.982 -1.135 4.386 1.00 0.00 N ATOM 444 CA GLY A 27 13.197 -1.870 5.420 1.00 0.00 C ATOM 445 C GLY A 27 13.131 -1.042 6.705 1.00 0.00 C ATOM 446 O GLY A 27 12.664 -1.500 7.728 1.00 0.00 O ATOM 0 H GLY A 27 14.942 -1.455 4.261 1.00 0.00 H new ATOM 0 HA2 GLY A 27 12.190 -2.069 5.052 1.00 0.00 H new ATOM 0 HA3 GLY A 27 13.659 -2.836 5.622 1.00 0.00 H new ATOM 450 N ARG A 28 13.599 0.175 6.661 1.00 0.00 N ATOM 451 CA ARG A 28 13.564 1.029 7.881 1.00 0.00 C ATOM 452 C ARG A 28 12.628 2.220 7.664 1.00 0.00 C ATOM 453 O ARG A 28 12.799 3.271 8.246 1.00 0.00 O ATOM 454 CB ARG A 28 15.006 1.504 8.065 1.00 0.00 C ATOM 455 CG ARG A 28 15.948 0.298 8.025 1.00 0.00 C ATOM 456 CD ARG A 28 16.226 -0.086 6.568 1.00 0.00 C ATOM 457 NE ARG A 28 17.575 -0.713 6.589 1.00 0.00 N ATOM 458 CZ ARG A 28 18.612 -0.045 6.166 1.00 0.00 C ATOM 459 NH1 ARG A 28 18.904 1.111 6.696 1.00 0.00 N ATOM 460 NH2 ARG A 28 19.355 -0.532 5.210 1.00 0.00 N ATOM 0 H ARG A 28 14.004 0.614 5.834 1.00 0.00 H new ATOM 0 HA ARG A 28 13.195 0.493 8.755 1.00 0.00 H new ATOM 0 HB2 ARG A 28 15.270 2.212 7.279 1.00 0.00 H new ATOM 0 HB3 ARG A 28 15.109 2.029 9.015 1.00 0.00 H new ATOM 0 HG2 ARG A 28 16.882 0.536 8.534 1.00 0.00 H new ATOM 0 HG3 ARG A 28 15.501 -0.543 8.555 1.00 0.00 H new ATOM 0 HD2 ARG A 28 15.474 -0.779 6.192 1.00 0.00 H new ATOM 0 HD3 ARG A 28 16.207 0.789 5.918 1.00 0.00 H new ATOM 0 HE ARG A 28 17.689 -1.666 6.934 1.00 0.00 H new ATOM 0 HH11 ARG A 28 18.321 1.492 7.441 1.00 0.00 H new ATOM 0 HH12 ARG A 28 19.715 1.633 6.365 1.00 0.00 H new ATOM 0 HH21 ARG A 28 19.124 -1.434 4.794 1.00 0.00 H new ATOM 0 HH22 ARG A 28 20.166 -0.010 4.879 1.00 0.00 H new ATOM 474 N ILE A 29 11.639 2.059 6.829 1.00 0.00 N ATOM 475 CA ILE A 29 10.689 3.179 6.575 1.00 0.00 C ATOM 476 C ILE A 29 9.332 2.874 7.201 1.00 0.00 C ATOM 477 O ILE A 29 8.835 1.768 7.124 1.00 0.00 O ATOM 478 CB ILE A 29 10.573 3.262 5.053 1.00 0.00 C ATOM 479 CG1 ILE A 29 9.683 4.447 4.674 1.00 0.00 C ATOM 480 CG2 ILE A 29 9.958 1.968 4.514 1.00 0.00 C ATOM 481 CD1 ILE A 29 9.470 4.463 3.159 1.00 0.00 C ATOM 0 H ILE A 29 11.447 1.201 6.312 1.00 0.00 H new ATOM 0 HA ILE A 29 11.032 4.118 7.009 1.00 0.00 H new ATOM 0 HB ILE A 29 11.564 3.398 4.621 1.00 0.00 H new ATOM 0 HG12 ILE A 29 8.723 4.373 5.186 1.00 0.00 H new ATOM 0 HG13 ILE A 29 10.145 5.380 4.997 1.00 0.00 H new ATOM 0 HG21 ILE A 29 9.876 2.029 3.429 1.00 0.00 H new ATOM 0 HG22 ILE A 29 10.593 1.124 4.783 1.00 0.00 H new ATOM 0 HG23 ILE A 29 8.967 1.829 4.946 1.00 0.00 H new ATOM 0 HD11 ILE A 29 8.836 5.308 2.890 1.00 0.00 H new ATOM 0 HD12 ILE A 29 10.433 4.558 2.657 1.00 0.00 H new ATOM 0 HD13 ILE A 29 8.989 3.535 2.849 1.00 0.00 H new ATOM 493 N SER A 30 8.732 3.845 7.828 1.00 0.00 N ATOM 494 CA SER A 30 7.409 3.610 8.466 1.00 0.00 C ATOM 495 C SER A 30 6.281 4.020 7.513 1.00 0.00 C ATOM 496 O SER A 30 6.477 4.810 6.610 1.00 0.00 O ATOM 497 CB SER A 30 7.408 4.497 9.710 1.00 0.00 C ATOM 498 OG SER A 30 8.005 5.749 9.396 1.00 0.00 O ATOM 0 H SER A 30 9.100 4.791 7.926 1.00 0.00 H new ATOM 0 HA SER A 30 7.250 2.560 8.713 1.00 0.00 H new ATOM 0 HB2 SER A 30 6.388 4.646 10.063 1.00 0.00 H new ATOM 0 HB3 SER A 30 7.957 4.012 10.517 1.00 0.00 H new ATOM 0 HG SER A 30 8.004 6.321 10.192 1.00 0.00 H new ATOM 504 N ASN A 31 5.104 3.489 7.706 1.00 0.00 N ATOM 505 CA ASN A 31 3.968 3.849 6.807 1.00 0.00 C ATOM 506 C ASN A 31 3.967 5.349 6.523 1.00 0.00 C ATOM 507 O ASN A 31 3.884 5.767 5.391 1.00 0.00 O ATOM 508 CB ASN A 31 2.710 3.445 7.575 1.00 0.00 C ATOM 509 CG ASN A 31 2.124 2.175 6.956 1.00 0.00 C ATOM 510 OD1 ASN A 31 1.978 1.171 7.624 1.00 0.00 O ATOM 511 ND2 ASN A 31 1.777 2.175 5.697 1.00 0.00 N ATOM 0 H ASN A 31 4.879 2.823 8.445 1.00 0.00 H new ATOM 0 HA ASN A 31 4.034 3.348 5.841 1.00 0.00 H new ATOM 0 HB2 ASN A 31 2.950 3.274 8.624 1.00 0.00 H new ATOM 0 HB3 ASN A 31 1.976 4.251 7.543 1.00 0.00 H new ATOM 0 HD21 ASN A 31 1.384 1.333 5.276 1.00 0.00 H new ATOM 0 HD22 ASN A 31 1.899 3.017 5.134 1.00 0.00 H new ATOM 518 N VAL A 32 4.069 6.167 7.535 1.00 0.00 N ATOM 519 CA VAL A 32 4.083 7.637 7.287 1.00 0.00 C ATOM 520 C VAL A 32 4.998 7.943 6.104 1.00 0.00 C ATOM 521 O VAL A 32 4.549 8.353 5.050 1.00 0.00 O ATOM 522 CB VAL A 32 4.632 8.256 8.573 1.00 0.00 C ATOM 523 CG1 VAL A 32 4.866 9.753 8.358 1.00 0.00 C ATOM 524 CG2 VAL A 32 3.623 8.056 9.704 1.00 0.00 C ATOM 0 H VAL A 32 4.143 5.885 8.513 1.00 0.00 H new ATOM 0 HA VAL A 32 3.097 8.033 7.045 1.00 0.00 H new ATOM 0 HB VAL A 32 5.574 7.775 8.836 1.00 0.00 H new ATOM 0 HG11 VAL A 32 5.257 10.195 9.274 1.00 0.00 H new ATOM 0 HG12 VAL A 32 5.584 9.897 7.550 1.00 0.00 H new ATOM 0 HG13 VAL A 32 3.924 10.235 8.096 1.00 0.00 H new ATOM 0 HG21 VAL A 32 4.013 8.497 10.622 1.00 0.00 H new ATOM 0 HG22 VAL A 32 2.682 8.538 9.441 1.00 0.00 H new ATOM 0 HG23 VAL A 32 3.454 6.990 9.857 1.00 0.00 H new ATOM 534 N GLU A 33 6.272 7.698 6.247 1.00 0.00 N ATOM 535 CA GLU A 33 7.193 7.924 5.104 1.00 0.00 C ATOM 536 C GLU A 33 6.786 7.005 3.956 1.00 0.00 C ATOM 537 O GLU A 33 6.966 7.317 2.799 1.00 0.00 O ATOM 538 CB GLU A 33 8.583 7.556 5.625 1.00 0.00 C ATOM 539 CG GLU A 33 9.647 8.095 4.666 1.00 0.00 C ATOM 540 CD GLU A 33 10.379 9.268 5.320 1.00 0.00 C ATOM 541 OE1 GLU A 33 9.788 9.905 6.177 1.00 0.00 O ATOM 542 OE2 GLU A 33 11.517 9.510 4.953 1.00 0.00 O ATOM 0 H GLU A 33 6.710 7.353 7.101 1.00 0.00 H new ATOM 0 HA GLU A 33 7.170 8.949 4.735 1.00 0.00 H new ATOM 0 HB2 GLU A 33 8.732 7.973 6.621 1.00 0.00 H new ATOM 0 HB3 GLU A 33 8.674 6.474 5.715 1.00 0.00 H new ATOM 0 HG2 GLU A 33 10.356 7.307 4.413 1.00 0.00 H new ATOM 0 HG3 GLU A 33 9.182 8.417 3.734 1.00 0.00 H new ATOM 549 N LEU A 34 6.208 5.879 4.282 1.00 0.00 N ATOM 550 CA LEU A 34 5.749 4.936 3.227 1.00 0.00 C ATOM 551 C LEU A 34 4.507 5.498 2.535 1.00 0.00 C ATOM 552 O LEU A 34 4.102 5.036 1.492 1.00 0.00 O ATOM 553 CB LEU A 34 5.411 3.643 3.969 1.00 0.00 C ATOM 554 CG LEU A 34 6.103 2.467 3.281 1.00 0.00 C ATOM 555 CD1 LEU A 34 5.688 1.160 3.960 1.00 0.00 C ATOM 556 CD2 LEU A 34 5.695 2.426 1.806 1.00 0.00 C ATOM 0 H LEU A 34 6.034 5.573 5.239 1.00 0.00 H new ATOM 0 HA LEU A 34 6.502 4.774 2.456 1.00 0.00 H new ATOM 0 HB2 LEU A 34 5.734 3.712 5.008 1.00 0.00 H new ATOM 0 HB3 LEU A 34 4.332 3.488 3.980 1.00 0.00 H new ATOM 0 HG LEU A 34 7.184 2.588 3.357 1.00 0.00 H new ATOM 0 HD11 LEU A 34 6.182 0.322 3.469 1.00 0.00 H new ATOM 0 HD12 LEU A 34 5.978 1.187 5.010 1.00 0.00 H new ATOM 0 HD13 LEU A 34 4.607 1.038 3.886 1.00 0.00 H new ATOM 0 HD21 LEU A 34 6.189 1.587 1.315 1.00 0.00 H new ATOM 0 HD22 LEU A 34 4.614 2.306 1.731 1.00 0.00 H new ATOM 0 HD23 LEU A 34 5.991 3.356 1.321 1.00 0.00 H new ATOM 568 N SER A 35 3.893 6.486 3.125 1.00 0.00 N ATOM 569 CA SER A 35 2.671 7.082 2.519 1.00 0.00 C ATOM 570 C SER A 35 3.050 8.180 1.518 1.00 0.00 C ATOM 571 O SER A 35 2.485 8.280 0.447 1.00 0.00 O ATOM 572 CB SER A 35 1.908 7.679 3.694 1.00 0.00 C ATOM 573 OG SER A 35 2.499 8.920 4.059 1.00 0.00 O ATOM 0 H SER A 35 4.187 6.908 4.006 1.00 0.00 H new ATOM 0 HA SER A 35 2.081 6.346 1.972 1.00 0.00 H new ATOM 0 HB2 SER A 35 0.862 7.827 3.425 1.00 0.00 H new ATOM 0 HB3 SER A 35 1.926 6.992 4.540 1.00 0.00 H new ATOM 0 HG SER A 35 3.062 8.794 4.851 1.00 0.00 H new ATOM 579 N LYS A 36 3.989 9.016 1.869 1.00 0.00 N ATOM 580 CA LYS A 36 4.386 10.127 0.951 1.00 0.00 C ATOM 581 C LYS A 36 5.389 9.643 -0.106 1.00 0.00 C ATOM 582 O LYS A 36 5.621 10.305 -1.099 1.00 0.00 O ATOM 583 CB LYS A 36 5.039 11.169 1.862 1.00 0.00 C ATOM 584 CG LYS A 36 3.965 12.104 2.420 1.00 0.00 C ATOM 585 CD LYS A 36 4.105 12.189 3.942 1.00 0.00 C ATOM 586 CE LYS A 36 5.106 13.291 4.303 1.00 0.00 C ATOM 587 NZ LYS A 36 4.269 14.423 4.788 1.00 0.00 N ATOM 0 H LYS A 36 4.500 8.980 2.751 1.00 0.00 H new ATOM 0 HA LYS A 36 3.531 10.524 0.404 1.00 0.00 H new ATOM 0 HB2 LYS A 36 5.566 10.675 2.678 1.00 0.00 H new ATOM 0 HB3 LYS A 36 5.780 11.741 1.305 1.00 0.00 H new ATOM 0 HG2 LYS A 36 4.066 13.096 1.979 1.00 0.00 H new ATOM 0 HG3 LYS A 36 2.974 11.736 2.155 1.00 0.00 H new ATOM 0 HD2 LYS A 36 3.137 12.400 4.396 1.00 0.00 H new ATOM 0 HD3 LYS A 36 4.442 11.232 4.341 1.00 0.00 H new ATOM 0 HE2 LYS A 36 5.802 12.956 5.072 1.00 0.00 H new ATOM 0 HE3 LYS A 36 5.702 13.582 3.438 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 4.883 15.219 5.055 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 3.621 14.724 4.032 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 3.718 14.118 5.615 1.00 0.00 H new ATOM 601 N ARG A 37 6.003 8.510 0.105 1.00 0.00 N ATOM 602 CA ARG A 37 7.002 8.013 -0.886 1.00 0.00 C ATOM 603 C ARG A 37 6.304 7.322 -2.061 1.00 0.00 C ATOM 604 O ARG A 37 6.889 7.105 -3.103 1.00 0.00 O ATOM 605 CB ARG A 37 7.877 7.026 -0.097 1.00 0.00 C ATOM 606 CG ARG A 37 7.972 5.692 -0.838 1.00 0.00 C ATOM 607 CD ARG A 37 9.174 4.905 -0.314 1.00 0.00 C ATOM 608 NE ARG A 37 10.289 5.248 -1.240 1.00 0.00 N ATOM 609 CZ ARG A 37 11.518 5.268 -0.804 1.00 0.00 C ATOM 610 NH1 ARG A 37 12.154 4.148 -0.592 1.00 0.00 N ATOM 611 NH2 ARG A 37 12.113 6.408 -0.579 1.00 0.00 N ATOM 0 H ARG A 37 5.858 7.909 0.916 1.00 0.00 H new ATOM 0 HA ARG A 37 7.592 8.820 -1.321 1.00 0.00 H new ATOM 0 HB2 ARG A 37 8.874 7.444 0.042 1.00 0.00 H new ATOM 0 HB3 ARG A 37 7.456 6.869 0.896 1.00 0.00 H new ATOM 0 HG2 ARG A 37 7.057 5.118 -0.695 1.00 0.00 H new ATOM 0 HG3 ARG A 37 8.075 5.865 -1.909 1.00 0.00 H new ATOM 0 HD2 ARG A 37 9.412 5.184 0.712 1.00 0.00 H new ATOM 0 HD3 ARG A 37 8.975 3.833 -0.315 1.00 0.00 H new ATOM 0 HE ARG A 37 10.091 5.468 -2.216 1.00 0.00 H new ATOM 0 HH11 ARG A 37 11.690 3.257 -0.767 1.00 0.00 H new ATOM 0 HH12 ARG A 37 13.115 4.164 -0.251 1.00 0.00 H new ATOM 0 HH21 ARG A 37 11.617 7.284 -0.744 1.00 0.00 H new ATOM 0 HH22 ARG A 37 13.074 6.423 -0.238 1.00 0.00 H new ATOM 625 N VAL A 38 5.061 6.988 -1.906 1.00 0.00 N ATOM 626 CA VAL A 38 4.324 6.323 -3.026 1.00 0.00 C ATOM 627 C VAL A 38 3.309 7.294 -3.629 1.00 0.00 C ATOM 628 O VAL A 38 2.724 7.036 -4.662 1.00 0.00 O ATOM 629 CB VAL A 38 3.622 5.106 -2.403 1.00 0.00 C ATOM 630 CG1 VAL A 38 4.553 3.895 -2.470 1.00 0.00 C ATOM 631 CG2 VAL A 38 3.272 5.396 -0.943 1.00 0.00 C ATOM 0 H VAL A 38 4.517 7.143 -1.057 1.00 0.00 H new ATOM 0 HA VAL A 38 4.991 6.018 -3.832 1.00 0.00 H new ATOM 0 HB VAL A 38 2.706 4.899 -2.956 1.00 0.00 H new ATOM 0 HG11 VAL A 38 4.057 3.030 -2.029 1.00 0.00 H new ATOM 0 HG12 VAL A 38 4.798 3.681 -3.510 1.00 0.00 H new ATOM 0 HG13 VAL A 38 5.469 4.109 -1.919 1.00 0.00 H new ATOM 0 HG21 VAL A 38 2.775 4.529 -0.509 1.00 0.00 H new ATOM 0 HG22 VAL A 38 4.184 5.608 -0.385 1.00 0.00 H new ATOM 0 HG23 VAL A 38 2.607 6.258 -0.893 1.00 0.00 H new ATOM 641 N GLY A 39 3.122 8.421 -3.005 1.00 0.00 N ATOM 642 CA GLY A 39 2.174 9.432 -3.553 1.00 0.00 C ATOM 643 C GLY A 39 0.780 9.241 -2.942 1.00 0.00 C ATOM 644 O GLY A 39 -0.222 9.362 -3.617 1.00 0.00 O ATOM 0 H GLY A 39 3.585 8.688 -2.136 1.00 0.00 H new ATOM 0 HA2 GLY A 39 2.538 10.436 -3.338 1.00 0.00 H new ATOM 0 HA3 GLY A 39 2.119 9.339 -4.638 1.00 0.00 H new ATOM 648 N LEU A 40 0.706 8.962 -1.669 1.00 0.00 N ATOM 649 CA LEU A 40 -0.633 8.785 -1.023 1.00 0.00 C ATOM 650 C LEU A 40 -0.568 9.156 0.451 1.00 0.00 C ATOM 651 O LEU A 40 0.492 9.236 1.037 1.00 0.00 O ATOM 652 CB LEU A 40 -0.962 7.297 -1.154 1.00 0.00 C ATOM 653 CG LEU A 40 0.291 6.471 -0.891 1.00 0.00 C ATOM 654 CD1 LEU A 40 0.005 5.429 0.198 1.00 0.00 C ATOM 655 CD2 LEU A 40 0.709 5.761 -2.178 1.00 0.00 C ATOM 0 H LEU A 40 1.508 8.849 -1.049 1.00 0.00 H new ATOM 0 HA LEU A 40 -1.384 9.420 -1.493 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -1.745 7.024 -0.447 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -1.346 7.086 -2.152 1.00 0.00 H new ATOM 0 HG LEU A 40 1.094 7.128 -0.558 1.00 0.00 H new ATOM 0 HD11 LEU A 40 0.903 4.840 0.383 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -0.293 5.935 1.116 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -0.799 4.770 -0.131 1.00 0.00 H new ATOM 0 HD21 LEU A 40 1.605 5.169 -1.992 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -0.096 5.106 -2.510 1.00 0.00 H new ATOM 0 HD23 LEU A 40 0.916 6.501 -2.951 1.00 0.00 H new ATOM 667 N SER A 41 -1.695 9.328 1.070 1.00 0.00 N ATOM 668 CA SER A 41 -1.698 9.628 2.521 1.00 0.00 C ATOM 669 C SER A 41 -1.388 8.359 3.281 1.00 0.00 C ATOM 670 O SER A 41 -1.570 7.272 2.771 1.00 0.00 O ATOM 671 CB SER A 41 -3.109 10.104 2.837 1.00 0.00 C ATOM 672 OG SER A 41 -3.141 11.526 2.827 1.00 0.00 O ATOM 0 H SER A 41 -2.615 9.274 0.634 1.00 0.00 H new ATOM 0 HA SER A 41 -0.957 10.378 2.798 1.00 0.00 H new ATOM 0 HB2 SER A 41 -3.811 9.708 2.103 1.00 0.00 H new ATOM 0 HB3 SER A 41 -3.421 9.729 3.812 1.00 0.00 H new ATOM 0 HG SER A 41 -4.049 11.834 3.029 1.00 0.00 H new ATOM 678 N PRO A 42 -0.910 8.528 4.463 1.00 0.00 N ATOM 679 CA PRO A 42 -0.548 7.371 5.278 1.00 0.00 C ATOM 680 C PRO A 42 -1.800 6.649 5.769 1.00 0.00 C ATOM 681 O PRO A 42 -1.893 5.441 5.697 1.00 0.00 O ATOM 682 CB PRO A 42 0.239 7.973 6.431 1.00 0.00 C ATOM 683 CG PRO A 42 -0.241 9.388 6.533 1.00 0.00 C ATOM 684 CD PRO A 42 -0.668 9.800 5.146 1.00 0.00 C ATOM 0 HA PRO A 42 0.027 6.623 4.732 1.00 0.00 H new ATOM 0 HB2 PRO A 42 0.060 7.428 7.358 1.00 0.00 H new ATOM 0 HB3 PRO A 42 1.311 7.933 6.240 1.00 0.00 H new ATOM 0 HG2 PRO A 42 -1.073 9.465 7.233 1.00 0.00 H new ATOM 0 HG3 PRO A 42 0.550 10.040 6.904 1.00 0.00 H new ATOM 0 HD2 PRO A 42 -1.566 10.418 5.171 1.00 0.00 H new ATOM 0 HD3 PRO A 42 0.106 10.382 4.645 1.00 0.00 H new ATOM 692 N THR A 43 -2.779 7.373 6.243 1.00 0.00 N ATOM 693 CA THR A 43 -4.028 6.707 6.709 1.00 0.00 C ATOM 694 C THR A 43 -4.400 5.584 5.733 1.00 0.00 C ATOM 695 O THR A 43 -4.522 4.439 6.122 1.00 0.00 O ATOM 696 CB THR A 43 -5.093 7.814 6.715 1.00 0.00 C ATOM 697 OG1 THR A 43 -5.152 8.402 8.007 1.00 0.00 O ATOM 698 CG2 THR A 43 -6.463 7.223 6.362 1.00 0.00 C ATOM 0 H THR A 43 -2.768 8.389 6.327 1.00 0.00 H new ATOM 0 HA THR A 43 -3.926 6.253 7.695 1.00 0.00 H new ATOM 0 HB THR A 43 -4.829 8.571 5.977 1.00 0.00 H new ATOM 0 HG1 THR A 43 -5.830 9.110 8.014 1.00 0.00 H new ATOM 0 HG21 THR A 43 -7.213 8.014 6.368 1.00 0.00 H new ATOM 0 HG22 THR A 43 -6.420 6.772 5.371 1.00 0.00 H new ATOM 0 HG23 THR A 43 -6.731 6.463 7.096 1.00 0.00 H new ATOM 706 N PRO A 44 -4.536 5.949 4.483 1.00 0.00 N ATOM 707 CA PRO A 44 -4.858 4.959 3.439 1.00 0.00 C ATOM 708 C PRO A 44 -3.621 4.123 3.104 1.00 0.00 C ATOM 709 O PRO A 44 -3.702 2.920 2.961 1.00 0.00 O ATOM 710 CB PRO A 44 -5.275 5.808 2.246 1.00 0.00 C ATOM 711 CG PRO A 44 -4.598 7.131 2.455 1.00 0.00 C ATOM 712 CD PRO A 44 -4.417 7.307 3.947 1.00 0.00 C ATOM 0 HA PRO A 44 -5.634 4.256 3.742 1.00 0.00 H new ATOM 0 HB2 PRO A 44 -4.964 5.349 1.307 1.00 0.00 H new ATOM 0 HB3 PRO A 44 -6.358 5.922 2.202 1.00 0.00 H new ATOM 0 HG2 PRO A 44 -3.635 7.156 1.945 1.00 0.00 H new ATOM 0 HG3 PRO A 44 -5.199 7.941 2.042 1.00 0.00 H new ATOM 0 HD2 PRO A 44 -3.447 7.745 4.182 1.00 0.00 H new ATOM 0 HD3 PRO A 44 -5.175 7.969 4.365 1.00 0.00 H new ATOM 720 N CYS A 45 -2.467 4.741 2.998 1.00 0.00 N ATOM 721 CA CYS A 45 -1.237 3.949 2.705 1.00 0.00 C ATOM 722 C CYS A 45 -1.290 2.658 3.497 1.00 0.00 C ATOM 723 O CYS A 45 -1.169 1.575 2.959 1.00 0.00 O ATOM 724 CB CYS A 45 -0.071 4.814 3.180 1.00 0.00 C ATOM 725 SG CYS A 45 1.492 4.003 2.761 1.00 0.00 S ATOM 0 H CYS A 45 -2.328 5.746 3.101 1.00 0.00 H new ATOM 0 HA CYS A 45 -1.139 3.698 1.649 1.00 0.00 H new ATOM 0 HB2 CYS A 45 -0.120 5.797 2.712 1.00 0.00 H new ATOM 0 HB3 CYS A 45 -0.135 4.970 4.257 1.00 0.00 H new ATOM 0 HG CYS A 45 1.462 2.768 3.165 1.00 0.00 H new ATOM 731 N LEU A 46 -1.531 2.764 4.769 1.00 0.00 N ATOM 732 CA LEU A 46 -1.663 1.552 5.597 1.00 0.00 C ATOM 733 C LEU A 46 -2.787 0.697 5.034 1.00 0.00 C ATOM 734 O LEU A 46 -2.637 -0.487 4.827 1.00 0.00 O ATOM 735 CB LEU A 46 -2.013 2.073 6.983 1.00 0.00 C ATOM 736 CG LEU A 46 -0.833 2.883 7.518 1.00 0.00 C ATOM 737 CD1 LEU A 46 -1.287 4.303 7.854 1.00 0.00 C ATOM 738 CD2 LEU A 46 -0.279 2.211 8.776 1.00 0.00 C ATOM 0 H LEU A 46 -1.642 3.646 5.269 1.00 0.00 H new ATOM 0 HA LEU A 46 -0.764 0.936 5.619 1.00 0.00 H new ATOM 0 HB2 LEU A 46 -2.907 2.694 6.938 1.00 0.00 H new ATOM 0 HB3 LEU A 46 -2.235 1.243 7.653 1.00 0.00 H new ATOM 0 HG LEU A 46 -0.054 2.927 6.756 1.00 0.00 H new ATOM 0 HD11 LEU A 46 -0.441 4.875 8.235 1.00 0.00 H new ATOM 0 HD12 LEU A 46 -1.675 4.783 6.956 1.00 0.00 H new ATOM 0 HD13 LEU A 46 -2.070 4.265 8.612 1.00 0.00 H new ATOM 0 HD21 LEU A 46 0.563 2.789 9.157 1.00 0.00 H new ATOM 0 HD22 LEU A 46 -1.059 2.162 9.536 1.00 0.00 H new ATOM 0 HD23 LEU A 46 0.055 1.202 8.533 1.00 0.00 H new ATOM 750 N GLU A 47 -3.903 1.302 4.733 1.00 0.00 N ATOM 751 CA GLU A 47 -5.019 0.529 4.129 1.00 0.00 C ATOM 752 C GLU A 47 -4.474 -0.308 2.971 1.00 0.00 C ATOM 753 O GLU A 47 -4.798 -1.471 2.819 1.00 0.00 O ATOM 754 CB GLU A 47 -6.007 1.577 3.617 1.00 0.00 C ATOM 755 CG GLU A 47 -7.281 1.536 4.463 1.00 0.00 C ATOM 756 CD GLU A 47 -8.428 0.960 3.633 1.00 0.00 C ATOM 757 OE1 GLU A 47 -9.081 1.729 2.946 1.00 0.00 O ATOM 758 OE2 GLU A 47 -8.636 -0.241 3.697 1.00 0.00 O ATOM 0 H GLU A 47 -4.088 2.294 4.879 1.00 0.00 H new ATOM 0 HA GLU A 47 -5.495 -0.150 4.836 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -5.558 2.569 3.665 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -6.246 1.386 2.571 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -7.120 0.926 5.352 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -7.535 2.539 4.806 1.00 0.00 H new ATOM 765 N ARG A 48 -3.618 0.274 2.169 1.00 0.00 N ATOM 766 CA ARG A 48 -3.017 -0.484 1.035 1.00 0.00 C ATOM 767 C ARG A 48 -2.063 -1.551 1.580 1.00 0.00 C ATOM 768 O ARG A 48 -2.197 -2.732 1.304 1.00 0.00 O ATOM 769 CB ARG A 48 -2.245 0.562 0.217 1.00 0.00 C ATOM 770 CG ARG A 48 -3.138 1.783 -0.033 1.00 0.00 C ATOM 771 CD ARG A 48 -3.729 1.704 -1.442 1.00 0.00 C ATOM 772 NE ARG A 48 -5.199 1.830 -1.248 1.00 0.00 N ATOM 773 CZ ARG A 48 -5.856 2.793 -1.836 1.00 0.00 C ATOM 774 NH1 ARG A 48 -6.036 2.764 -3.128 1.00 0.00 N ATOM 775 NH2 ARG A 48 -6.331 3.784 -1.133 1.00 0.00 N ATOM 0 H ARG A 48 -3.310 1.243 2.253 1.00 0.00 H new ATOM 0 HA ARG A 48 -3.766 -0.995 0.430 1.00 0.00 H new ATOM 0 HB2 ARG A 48 -1.343 0.862 0.751 1.00 0.00 H new ATOM 0 HB3 ARG A 48 -1.926 0.132 -0.732 1.00 0.00 H new ATOM 0 HG2 ARG A 48 -3.938 1.819 0.707 1.00 0.00 H new ATOM 0 HG3 ARG A 48 -2.559 2.699 0.079 1.00 0.00 H new ATOM 0 HD2 ARG A 48 -3.344 2.502 -2.077 1.00 0.00 H new ATOM 0 HD3 ARG A 48 -3.474 0.761 -1.925 1.00 0.00 H new ATOM 0 HE ARG A 48 -5.694 1.164 -0.655 1.00 0.00 H new ATOM 0 HH11 ARG A 48 -5.664 1.990 -3.678 1.00 0.00 H new ATOM 0 HH12 ARG A 48 -6.549 3.516 -3.588 1.00 0.00 H new ATOM 0 HH21 ARG A 48 -6.189 3.807 -0.123 1.00 0.00 H new ATOM 0 HH22 ARG A 48 -6.844 4.536 -1.593 1.00 0.00 H new ATOM 789 N VAL A 49 -1.112 -1.145 2.370 1.00 0.00 N ATOM 790 CA VAL A 49 -0.159 -2.123 2.953 1.00 0.00 C ATOM 791 C VAL A 49 -0.917 -3.162 3.779 1.00 0.00 C ATOM 792 O VAL A 49 -0.797 -4.350 3.558 1.00 0.00 O ATOM 793 CB VAL A 49 0.762 -1.285 3.845 1.00 0.00 C ATOM 794 CG1 VAL A 49 1.174 -2.097 5.081 1.00 0.00 C ATOM 795 CG2 VAL A 49 2.009 -0.901 3.053 1.00 0.00 C ATOM 0 H VAL A 49 -0.954 -0.174 2.638 1.00 0.00 H new ATOM 0 HA VAL A 49 0.399 -2.670 2.193 1.00 0.00 H new ATOM 0 HB VAL A 49 0.235 -0.387 4.167 1.00 0.00 H new ATOM 0 HG11 VAL A 49 1.829 -1.494 5.710 1.00 0.00 H new ATOM 0 HG12 VAL A 49 0.285 -2.377 5.646 1.00 0.00 H new ATOM 0 HG13 VAL A 49 1.702 -2.997 4.766 1.00 0.00 H new ATOM 0 HG21 VAL A 49 2.670 -0.304 3.682 1.00 0.00 H new ATOM 0 HG22 VAL A 49 2.530 -1.804 2.734 1.00 0.00 H new ATOM 0 HG23 VAL A 49 1.719 -0.320 2.177 1.00 0.00 H new ATOM 805 N ARG A 50 -1.692 -2.722 4.735 1.00 0.00 N ATOM 806 CA ARG A 50 -2.450 -3.686 5.573 1.00 0.00 C ATOM 807 C ARG A 50 -2.983 -4.813 4.701 1.00 0.00 C ATOM 808 O ARG A 50 -2.783 -5.979 4.981 1.00 0.00 O ATOM 809 CB ARG A 50 -3.597 -2.882 6.179 1.00 0.00 C ATOM 810 CG ARG A 50 -3.218 -2.450 7.594 1.00 0.00 C ATOM 811 CD ARG A 50 -2.897 -0.957 7.599 1.00 0.00 C ATOM 812 NE ARG A 50 -2.371 -0.682 8.964 1.00 0.00 N ATOM 813 CZ ARG A 50 -3.086 -0.988 10.013 1.00 0.00 C ATOM 814 NH1 ARG A 50 -4.375 -1.155 9.898 1.00 0.00 N ATOM 815 NH2 ARG A 50 -2.510 -1.128 11.176 1.00 0.00 N ATOM 0 H ARG A 50 -1.830 -1.739 4.968 1.00 0.00 H new ATOM 0 HA ARG A 50 -1.832 -4.141 6.347 1.00 0.00 H new ATOM 0 HB2 ARG A 50 -3.808 -2.007 5.564 1.00 0.00 H new ATOM 0 HB3 ARG A 50 -4.506 -3.483 6.201 1.00 0.00 H new ATOM 0 HG2 ARG A 50 -4.037 -2.659 8.282 1.00 0.00 H new ATOM 0 HG3 ARG A 50 -2.356 -3.020 7.942 1.00 0.00 H new ATOM 0 HD2 ARG A 50 -2.161 -0.709 6.835 1.00 0.00 H new ATOM 0 HD3 ARG A 50 -3.786 -0.361 7.391 1.00 0.00 H new ATOM 0 HE ARG A 50 -1.452 -0.255 9.080 1.00 0.00 H new ATOM 0 HH11 ARG A 50 -4.824 -1.047 8.989 1.00 0.00 H new ATOM 0 HH12 ARG A 50 -4.933 -1.394 10.717 1.00 0.00 H new ATOM 0 HH21 ARG A 50 -1.502 -0.998 11.265 1.00 0.00 H new ATOM 0 HH22 ARG A 50 -3.068 -1.367 11.996 1.00 0.00 H new ATOM 829 N ARG A 51 -3.625 -4.478 3.621 1.00 0.00 N ATOM 830 CA ARG A 51 -4.124 -5.539 2.709 1.00 0.00 C ATOM 831 C ARG A 51 -2.999 -6.532 2.454 1.00 0.00 C ATOM 832 O ARG A 51 -3.172 -7.729 2.563 1.00 0.00 O ATOM 833 CB ARG A 51 -4.508 -4.818 1.418 1.00 0.00 C ATOM 834 CG ARG A 51 -4.634 -5.838 0.281 1.00 0.00 C ATOM 835 CD ARG A 51 -3.251 -6.107 -0.325 1.00 0.00 C ATOM 836 NE ARG A 51 -3.507 -6.327 -1.776 1.00 0.00 N ATOM 837 CZ ARG A 51 -4.123 -7.408 -2.175 1.00 0.00 C ATOM 838 NH1 ARG A 51 -4.457 -8.327 -1.310 1.00 0.00 N ATOM 839 NH2 ARG A 51 -4.402 -7.570 -3.439 1.00 0.00 N ATOM 0 H ARG A 51 -3.825 -3.521 3.331 1.00 0.00 H new ATOM 0 HA ARG A 51 -4.971 -6.088 3.119 1.00 0.00 H new ATOM 0 HB2 ARG A 51 -5.451 -4.288 1.552 1.00 0.00 H new ATOM 0 HB3 ARG A 51 -3.755 -4.071 1.169 1.00 0.00 H new ATOM 0 HG2 ARG A 51 -5.064 -6.766 0.658 1.00 0.00 H new ATOM 0 HG3 ARG A 51 -5.311 -5.461 -0.486 1.00 0.00 H new ATOM 0 HD2 ARG A 51 -2.579 -5.264 -0.165 1.00 0.00 H new ATOM 0 HD3 ARG A 51 -2.782 -6.979 0.131 1.00 0.00 H new ATOM 0 HE ARG A 51 -3.201 -5.633 -2.458 1.00 0.00 H new ATOM 0 HH11 ARG A 51 -4.237 -8.201 -0.322 1.00 0.00 H new ATOM 0 HH12 ARG A 51 -4.938 -9.171 -1.622 1.00 0.00 H new ATOM 0 HH21 ARG A 51 -4.139 -6.853 -4.115 1.00 0.00 H new ATOM 0 HH22 ARG A 51 -4.883 -8.414 -3.751 1.00 0.00 H new ATOM 853 N LEU A 52 -1.826 -6.036 2.148 1.00 0.00 N ATOM 854 CA LEU A 52 -0.673 -6.950 1.925 1.00 0.00 C ATOM 855 C LEU A 52 -0.418 -7.773 3.192 1.00 0.00 C ATOM 856 O LEU A 52 0.106 -8.867 3.142 1.00 0.00 O ATOM 857 CB LEU A 52 0.515 -6.033 1.635 1.00 0.00 C ATOM 858 CG LEU A 52 0.248 -5.241 0.353 1.00 0.00 C ATOM 859 CD1 LEU A 52 1.384 -4.243 0.125 1.00 0.00 C ATOM 860 CD2 LEU A 52 0.170 -6.205 -0.833 1.00 0.00 C ATOM 0 H LEU A 52 -1.621 -5.042 2.044 1.00 0.00 H new ATOM 0 HA LEU A 52 -0.848 -7.652 1.109 1.00 0.00 H new ATOM 0 HB2 LEU A 52 0.674 -5.351 2.470 1.00 0.00 H new ATOM 0 HB3 LEU A 52 1.425 -6.623 1.528 1.00 0.00 H new ATOM 0 HG LEU A 52 -0.695 -4.702 0.447 1.00 0.00 H new ATOM 0 HD11 LEU A 52 1.195 -3.678 -0.788 1.00 0.00 H new ATOM 0 HD12 LEU A 52 1.441 -3.557 0.970 1.00 0.00 H new ATOM 0 HD13 LEU A 52 2.327 -4.781 0.030 1.00 0.00 H new ATOM 0 HD21 LEU A 52 -0.020 -5.643 -1.747 1.00 0.00 H new ATOM 0 HD22 LEU A 52 1.113 -6.743 -0.927 1.00 0.00 H new ATOM 0 HD23 LEU A 52 -0.639 -6.917 -0.670 1.00 0.00 H new ATOM 872 N GLU A 53 -0.793 -7.250 4.330 1.00 0.00 N ATOM 873 CA GLU A 53 -0.581 -7.996 5.604 1.00 0.00 C ATOM 874 C GLU A 53 -1.484 -9.232 5.651 1.00 0.00 C ATOM 875 O GLU A 53 -1.021 -10.346 5.787 1.00 0.00 O ATOM 876 CB GLU A 53 -0.971 -7.008 6.704 1.00 0.00 C ATOM 877 CG GLU A 53 0.159 -6.911 7.729 1.00 0.00 C ATOM 878 CD GLU A 53 -0.382 -7.252 9.118 1.00 0.00 C ATOM 879 OE1 GLU A 53 -0.570 -8.427 9.387 1.00 0.00 O ATOM 880 OE2 GLU A 53 -0.601 -6.333 9.889 1.00 0.00 O ATOM 0 H GLU A 53 -1.237 -6.337 4.431 1.00 0.00 H new ATOM 0 HA GLU A 53 0.445 -8.349 5.712 1.00 0.00 H new ATOM 0 HB2 GLU A 53 -1.169 -6.027 6.272 1.00 0.00 H new ATOM 0 HB3 GLU A 53 -1.890 -7.334 7.191 1.00 0.00 H new ATOM 0 HG2 GLU A 53 0.965 -7.595 7.463 1.00 0.00 H new ATOM 0 HG3 GLU A 53 0.580 -5.906 7.728 1.00 0.00 H new ATOM 887 N ARG A 54 -2.772 -9.042 5.538 1.00 0.00 N ATOM 888 CA ARG A 54 -3.704 -10.206 5.578 1.00 0.00 C ATOM 889 C ARG A 54 -3.191 -11.327 4.670 1.00 0.00 C ATOM 890 O ARG A 54 -3.316 -12.494 4.979 1.00 0.00 O ATOM 891 CB ARG A 54 -5.036 -9.662 5.057 1.00 0.00 C ATOM 892 CG ARG A 54 -5.566 -8.600 6.022 1.00 0.00 C ATOM 893 CD ARG A 54 -6.949 -9.018 6.531 1.00 0.00 C ATOM 894 NE ARG A 54 -7.584 -7.753 6.999 1.00 0.00 N ATOM 895 CZ ARG A 54 -8.831 -7.504 6.709 1.00 0.00 C ATOM 896 NH1 ARG A 54 -9.269 -7.693 5.495 1.00 0.00 N ATOM 897 NH2 ARG A 54 -9.641 -7.065 7.634 1.00 0.00 N ATOM 0 H ARG A 54 -3.218 -8.132 5.420 1.00 0.00 H new ATOM 0 HA ARG A 54 -3.797 -10.627 6.579 1.00 0.00 H new ATOM 0 HB2 ARG A 54 -4.902 -9.232 4.064 1.00 0.00 H new ATOM 0 HB3 ARG A 54 -5.758 -10.472 4.959 1.00 0.00 H new ATOM 0 HG2 ARG A 54 -4.879 -8.479 6.860 1.00 0.00 H new ATOM 0 HG3 ARG A 54 -5.628 -7.635 5.519 1.00 0.00 H new ATOM 0 HD2 ARG A 54 -7.536 -9.486 5.741 1.00 0.00 H new ATOM 0 HD3 ARG A 54 -6.869 -9.743 7.341 1.00 0.00 H new ATOM 0 HE ARG A 54 -7.044 -7.083 7.546 1.00 0.00 H new ATOM 0 HH11 ARG A 54 -8.636 -8.036 4.772 1.00 0.00 H new ATOM 0 HH12 ARG A 54 -10.244 -7.498 5.269 1.00 0.00 H new ATOM 0 HH21 ARG A 54 -9.299 -6.917 8.583 1.00 0.00 H new ATOM 0 HH22 ARG A 54 -10.616 -6.870 7.407 1.00 0.00 H new ATOM 911 N GLN A 55 -2.611 -10.979 3.554 1.00 0.00 N ATOM 912 CA GLN A 55 -2.088 -12.025 2.629 1.00 0.00 C ATOM 913 C GLN A 55 -0.710 -12.500 3.097 1.00 0.00 C ATOM 914 O GLN A 55 -0.033 -13.243 2.416 1.00 0.00 O ATOM 915 CB GLN A 55 -1.984 -11.334 1.269 1.00 0.00 C ATOM 916 CG GLN A 55 -3.323 -10.677 0.926 1.00 0.00 C ATOM 917 CD GLN A 55 -4.044 -11.511 -0.135 1.00 0.00 C ATOM 918 OE1 GLN A 55 -3.542 -12.527 -0.570 1.00 0.00 O ATOM 919 NE2 GLN A 55 -5.210 -11.119 -0.573 1.00 0.00 N ATOM 0 H GLN A 55 -2.477 -10.017 3.243 1.00 0.00 H new ATOM 0 HA GLN A 55 -2.732 -12.904 2.591 1.00 0.00 H new ATOM 0 HB2 GLN A 55 -1.194 -10.584 1.290 1.00 0.00 H new ATOM 0 HB3 GLN A 55 -1.715 -12.059 0.501 1.00 0.00 H new ATOM 0 HG2 GLN A 55 -3.940 -10.596 1.821 1.00 0.00 H new ATOM 0 HG3 GLN A 55 -3.159 -9.664 0.558 1.00 0.00 H new ATOM 0 HE21 GLN A 55 -5.632 -10.265 -0.207 1.00 0.00 H new ATOM 0 HE22 GLN A 55 -5.699 -11.667 -1.281 1.00 0.00 H new ATOM 928 N GLY A 56 -0.295 -12.079 4.260 1.00 0.00 N ATOM 929 CA GLY A 56 1.035 -12.507 4.778 1.00 0.00 C ATOM 930 C GLY A 56 2.141 -11.964 3.869 1.00 0.00 C ATOM 931 O GLY A 56 2.913 -12.713 3.302 1.00 0.00 O ATOM 0 H GLY A 56 -0.820 -11.457 4.874 1.00 0.00 H new ATOM 0 HA2 GLY A 56 1.175 -12.142 5.795 1.00 0.00 H new ATOM 0 HA3 GLY A 56 1.087 -13.595 4.820 1.00 0.00 H new ATOM 935 N PHE A 57 2.233 -10.669 3.731 1.00 0.00 N ATOM 936 CA PHE A 57 3.298 -10.084 2.864 1.00 0.00 C ATOM 937 C PHE A 57 3.962 -8.896 3.566 1.00 0.00 C ATOM 938 O PHE A 57 4.694 -8.138 2.963 1.00 0.00 O ATOM 939 CB PHE A 57 2.576 -9.619 1.599 1.00 0.00 C ATOM 940 CG PHE A 57 2.152 -10.819 0.784 1.00 0.00 C ATOM 941 CD1 PHE A 57 3.014 -11.915 0.649 1.00 0.00 C ATOM 942 CD2 PHE A 57 0.900 -10.832 0.160 1.00 0.00 C ATOM 943 CE1 PHE A 57 2.620 -13.024 -0.109 1.00 0.00 C ATOM 944 CE2 PHE A 57 0.507 -11.941 -0.598 1.00 0.00 C ATOM 945 CZ PHE A 57 1.368 -13.038 -0.733 1.00 0.00 C ATOM 0 H PHE A 57 1.618 -9.991 4.180 1.00 0.00 H new ATOM 0 HA PHE A 57 4.085 -10.804 2.642 1.00 0.00 H new ATOM 0 HB2 PHE A 57 1.704 -9.022 1.865 1.00 0.00 H new ATOM 0 HB3 PHE A 57 3.232 -8.980 1.008 1.00 0.00 H new ATOM 0 HD1 PHE A 57 3.981 -11.904 1.129 1.00 0.00 H new ATOM 0 HD2 PHE A 57 0.237 -9.986 0.263 1.00 0.00 H new ATOM 0 HE1 PHE A 57 3.283 -13.870 -0.212 1.00 0.00 H new ATOM 0 HE2 PHE A 57 -0.460 -11.951 -1.079 1.00 0.00 H new ATOM 0 HZ PHE A 57 1.065 -13.894 -1.318 1.00 0.00 H new ATOM 955 N ILE A 58 3.715 -8.730 4.836 1.00 0.00 N ATOM 956 CA ILE A 58 4.339 -7.591 5.572 1.00 0.00 C ATOM 957 C ILE A 58 4.841 -8.056 6.938 1.00 0.00 C ATOM 958 O ILE A 58 4.538 -7.467 7.953 1.00 0.00 O ATOM 959 CB ILE A 58 3.230 -6.552 5.729 1.00 0.00 C ATOM 960 CG1 ILE A 58 2.346 -6.546 4.478 1.00 0.00 C ATOM 961 CG2 ILE A 58 3.859 -5.170 5.908 1.00 0.00 C ATOM 962 CD1 ILE A 58 3.169 -6.078 3.275 1.00 0.00 C ATOM 0 H ILE A 58 3.110 -9.331 5.396 1.00 0.00 H new ATOM 0 HA ILE A 58 5.199 -7.183 5.041 1.00 0.00 H new ATOM 0 HB ILE A 58 2.622 -6.799 6.599 1.00 0.00 H new ATOM 0 HG12 ILE A 58 1.950 -7.545 4.295 1.00 0.00 H new ATOM 0 HG13 ILE A 58 1.491 -5.886 4.627 1.00 0.00 H new ATOM 0 HG21 ILE A 58 3.072 -4.424 6.021 1.00 0.00 H new ATOM 0 HG22 ILE A 58 4.489 -5.170 6.797 1.00 0.00 H new ATOM 0 HG23 ILE A 58 4.464 -4.930 5.034 1.00 0.00 H new ATOM 0 HD11 ILE A 58 2.541 -6.073 2.384 1.00 0.00 H new ATOM 0 HD12 ILE A 58 3.544 -5.071 3.460 1.00 0.00 H new ATOM 0 HD13 ILE A 58 4.009 -6.756 3.123 1.00 0.00 H new