USER MOD reduce.3.24.130724 H: found=0, std=0, add=374, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 375 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 57 ASN : amide:sc= -0.266 X(o=0.061,f=0.32) USER MOD Set 1.2: A 58 THR OG1 : rot 89:sc= 0.327 USER MOD Set 2.1: A 29 ASN : amide:sc= -4.59 K(o=-7.3,f=-9.6!) USER MOD Set 2.2: A 36 GLN : amide:sc= -2.69 K(o=-7.3,f=-12!) USER MOD Set 3.1: A 18 GLN : amide:sc= -4.91! C(o=-4.9!,f=-13!) USER MOD Set 3.2: A 44 SER OG : rot -66:sc= 0.0469 USER MOD Single : A 15 THR OG1 : rot 180:sc= -0.0666 USER MOD Single : A 24 GLN : amide:sc= -0.208 K(o=-0.21,f=-1.9!) USER MOD Single : A 25 TYR OH : rot 30:sc= -0.0353 USER MOD Single : A 30 ASN : amide:sc= -1.04 K(o=-1,f=-0.46) USER MOD Single : A 31 SER OG : rot 180:sc= -0.878 USER MOD Single : A 33 SER OG : rot 180:sc= 0.0254 USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 MET CE :methyl -131:sc= -3.68 (180deg=-5.89!) USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 48 GLN : amide:sc= -0.257 X(o=-0.26,f=-0.1) USER MOD Single : A 49 LYS NZ :NH3+ 163:sc= -0.0135 (180deg=-0.196) USER MOD Single : A 52 LYS NZ :NH3+ -124:sc= -0.373 (180deg=-2.12!) USER MOD Single : A 53 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 207 N THR A 15 -6.262 -1.054 -7.619 1.00 0.00 N ATOM 208 CA THR A 15 -7.499 -0.754 -6.908 1.00 0.00 C ATOM 209 C THR A 15 -7.213 -0.150 -5.538 1.00 0.00 C ATOM 210 O THR A 15 -6.057 0.058 -5.170 1.00 0.00 O ATOM 211 CB THR A 15 -8.365 -2.015 -6.730 1.00 0.00 C ATOM 212 OG1 THR A 15 -7.724 -2.926 -5.830 1.00 0.00 O ATOM 213 CG2 THR A 15 -8.605 -2.700 -8.067 1.00 0.00 C ATOM 0 HA THR A 15 -8.044 -0.031 -7.514 1.00 0.00 H new ATOM 0 HB THR A 15 -9.327 -1.713 -6.317 1.00 0.00 H new ATOM 0 HG1 THR A 15 -8.281 -3.725 -5.721 1.00 0.00 H new ATOM 0 HG21 THR A 15 -9.219 -3.588 -7.916 1.00 0.00 H new ATOM 0 HG22 THR A 15 -9.119 -2.014 -8.740 1.00 0.00 H new ATOM 0 HG23 THR A 15 -7.649 -2.990 -8.504 1.00 0.00 H new ATOM 221 N ASP A 16 -8.272 0.129 -4.787 1.00 0.00 N ATOM 222 CA ASP A 16 -8.135 0.708 -3.456 1.00 0.00 C ATOM 223 C ASP A 16 -7.771 -0.364 -2.432 1.00 0.00 C ATOM 224 O ASP A 16 -6.957 -0.132 -1.539 1.00 0.00 O ATOM 225 CB ASP A 16 -9.432 1.405 -3.043 1.00 0.00 C ATOM 226 CG ASP A 16 -9.868 2.457 -4.045 1.00 0.00 C ATOM 227 OD1 ASP A 16 -10.539 2.092 -5.033 1.00 0.00 O ATOM 228 OD2 ASP A 16 -9.537 3.644 -3.842 1.00 0.00 O ATOM 0 H ASP A 16 -9.236 -0.037 -5.077 1.00 0.00 H new ATOM 0 HA ASP A 16 -7.331 1.443 -3.488 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -10.222 0.662 -2.934 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -9.296 1.871 -2.067 1.00 0.00 H new ATOM 233 N ASP A 17 -8.381 -1.536 -2.569 1.00 0.00 N ATOM 234 CA ASP A 17 -8.122 -2.643 -1.656 1.00 0.00 C ATOM 235 C ASP A 17 -6.716 -3.198 -1.860 1.00 0.00 C ATOM 236 O ASP A 17 -6.135 -3.789 -0.950 1.00 0.00 O ATOM 237 CB ASP A 17 -9.155 -3.753 -1.860 1.00 0.00 C ATOM 238 CG ASP A 17 -10.524 -3.374 -1.328 1.00 0.00 C ATOM 239 OD1 ASP A 17 -10.588 -2.591 -0.358 1.00 0.00 O ATOM 240 OD2 ASP A 17 -11.531 -3.860 -1.884 1.00 0.00 O ATOM 0 H ASP A 17 -9.058 -1.744 -3.303 1.00 0.00 H new ATOM 0 HA ASP A 17 -8.201 -2.266 -0.636 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -9.232 -3.983 -2.923 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -8.813 -4.660 -1.362 1.00 0.00 H new ATOM 245 N GLN A 18 -6.176 -3.002 -3.058 1.00 0.00 N ATOM 246 CA GLN A 18 -4.838 -3.484 -3.381 1.00 0.00 C ATOM 247 C GLN A 18 -3.789 -2.419 -3.081 1.00 0.00 C ATOM 248 O GLN A 18 -2.688 -2.729 -2.621 1.00 0.00 O ATOM 249 CB GLN A 18 -4.762 -3.893 -4.853 1.00 0.00 C ATOM 250 CG GLN A 18 -5.344 -5.268 -5.134 1.00 0.00 C ATOM 251 CD GLN A 18 -4.672 -5.959 -6.304 1.00 0.00 C ATOM 252 OE1 GLN A 18 -3.961 -6.949 -6.131 1.00 0.00 O ATOM 253 NE2 GLN A 18 -4.893 -5.439 -7.506 1.00 0.00 N ATOM 0 H GLN A 18 -6.644 -2.513 -3.821 1.00 0.00 H new ATOM 0 HA GLN A 18 -4.632 -4.355 -2.759 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -5.291 -3.154 -5.454 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -3.720 -3.877 -5.172 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -5.244 -5.889 -4.244 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -6.411 -5.172 -5.338 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -5.489 -4.617 -7.604 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -4.466 -5.861 -8.331 1.00 0.00 H new ATOM 262 N LEU A 19 -4.135 -1.164 -3.344 1.00 0.00 N ATOM 263 CA LEU A 19 -3.222 -0.052 -3.103 1.00 0.00 C ATOM 264 C LEU A 19 -2.988 0.145 -1.608 1.00 0.00 C ATOM 265 O LEU A 19 -1.846 0.203 -1.151 1.00 0.00 O ATOM 266 CB LEU A 19 -3.779 1.233 -3.718 1.00 0.00 C ATOM 267 CG LEU A 19 -2.931 2.491 -3.524 1.00 0.00 C ATOM 268 CD1 LEU A 19 -1.598 2.352 -4.242 1.00 0.00 C ATOM 269 CD2 LEU A 19 -3.680 3.720 -4.021 1.00 0.00 C ATOM 0 H LEU A 19 -5.041 -0.891 -3.724 1.00 0.00 H new ATOM 0 HA LEU A 19 -2.268 -0.288 -3.574 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -3.915 1.071 -4.787 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -4.767 1.416 -3.296 1.00 0.00 H new ATOM 0 HG LEU A 19 -2.736 2.614 -2.459 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -1.008 3.256 -4.093 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -1.056 1.495 -3.841 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -1.772 2.204 -5.308 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -3.062 4.606 -3.875 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -3.905 3.605 -5.081 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -4.610 3.830 -3.463 1.00 0.00 H new ATOM 281 N ARG A 20 -4.076 0.247 -0.852 1.00 0.00 N ATOM 282 CA ARG A 20 -3.989 0.437 0.590 1.00 0.00 C ATOM 283 C ARG A 20 -2.938 -0.487 1.198 1.00 0.00 C ATOM 284 O ARG A 20 -2.124 -0.064 2.020 1.00 0.00 O ATOM 285 CB ARG A 20 -5.349 0.179 1.243 1.00 0.00 C ATOM 286 CG ARG A 20 -5.815 -1.264 1.129 1.00 0.00 C ATOM 287 CD ARG A 20 -7.176 -1.462 1.777 1.00 0.00 C ATOM 288 NE ARG A 20 -7.631 -2.847 1.684 1.00 0.00 N ATOM 289 CZ ARG A 20 -8.539 -3.378 2.494 1.00 0.00 C ATOM 290 NH1 ARG A 20 -9.088 -2.645 3.452 1.00 0.00 N ATOM 291 NH2 ARG A 20 -8.901 -4.646 2.346 1.00 0.00 N ATOM 0 H ARG A 20 -5.028 0.201 -1.215 1.00 0.00 H new ATOM 0 HA ARG A 20 -3.693 1.469 0.778 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -5.294 0.452 2.297 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -6.093 0.830 0.783 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -5.866 -1.549 0.078 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -5.086 -1.922 1.603 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -7.125 -1.167 2.825 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -7.904 -0.808 1.297 1.00 0.00 H new ATOM 0 HE ARG A 20 -7.229 -3.439 0.957 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -8.813 -1.670 3.569 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -9.785 -3.056 4.073 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -8.482 -5.213 1.610 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -9.599 -5.053 2.969 1.00 0.00 H new ATOM 305 N VAL A 21 -2.961 -1.751 0.788 1.00 0.00 N ATOM 306 CA VAL A 21 -2.009 -2.735 1.292 1.00 0.00 C ATOM 307 C VAL A 21 -0.573 -2.270 1.080 1.00 0.00 C ATOM 308 O VAL A 21 0.292 -2.482 1.930 1.00 0.00 O ATOM 309 CB VAL A 21 -2.201 -4.102 0.607 1.00 0.00 C ATOM 310 CG1 VAL A 21 -1.181 -5.105 1.124 1.00 0.00 C ATOM 311 CG2 VAL A 21 -3.618 -4.611 0.822 1.00 0.00 C ATOM 0 H VAL A 21 -3.628 -2.118 0.109 1.00 0.00 H new ATOM 0 HA VAL A 21 -2.199 -2.841 2.360 1.00 0.00 H new ATOM 0 HB VAL A 21 -2.043 -3.978 -0.464 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -1.331 -6.065 0.629 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -0.175 -4.742 0.914 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -1.305 -5.228 2.200 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -3.736 -5.577 0.332 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -3.807 -4.721 1.890 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -4.328 -3.900 0.399 1.00 0.00 H new ATOM 321 N LEU A 22 -0.326 -1.633 -0.060 1.00 0.00 N ATOM 322 CA LEU A 22 1.007 -1.136 -0.384 1.00 0.00 C ATOM 323 C LEU A 22 1.350 0.090 0.456 1.00 0.00 C ATOM 324 O LEU A 22 2.505 0.295 0.830 1.00 0.00 O ATOM 325 CB LEU A 22 1.094 -0.789 -1.872 1.00 0.00 C ATOM 326 CG LEU A 22 0.498 -1.814 -2.837 1.00 0.00 C ATOM 327 CD1 LEU A 22 0.434 -1.247 -4.246 1.00 0.00 C ATOM 328 CD2 LEU A 22 1.310 -3.101 -2.815 1.00 0.00 C ATOM 0 H LEU A 22 -1.030 -1.449 -0.774 1.00 0.00 H new ATOM 0 HA LEU A 22 1.727 -1.922 -0.157 1.00 0.00 H new ATOM 0 HB2 LEU A 22 0.592 0.165 -2.032 1.00 0.00 H new ATOM 0 HB3 LEU A 22 2.143 -0.644 -2.130 1.00 0.00 H new ATOM 0 HG LEU A 22 -0.517 -2.042 -2.513 1.00 0.00 H new ATOM 0 HD11 LEU A 22 0.007 -1.991 -4.919 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -0.190 -0.353 -4.251 1.00 0.00 H new ATOM 0 HD13 LEU A 22 1.439 -0.990 -4.581 1.00 0.00 H new ATOM 0 HD21 LEU A 22 0.872 -3.820 -3.508 1.00 0.00 H new ATOM 0 HD22 LEU A 22 2.337 -2.889 -3.114 1.00 0.00 H new ATOM 0 HD23 LEU A 22 1.304 -3.518 -1.808 1.00 0.00 H new ATOM 340 N ARG A 23 0.340 0.900 0.753 1.00 0.00 N ATOM 341 CA ARG A 23 0.535 2.105 1.551 1.00 0.00 C ATOM 342 C ARG A 23 0.805 1.752 3.010 1.00 0.00 C ATOM 343 O ARG A 23 1.810 2.170 3.584 1.00 0.00 O ATOM 344 CB ARG A 23 -0.693 3.011 1.453 1.00 0.00 C ATOM 345 CG ARG A 23 -0.781 3.778 0.143 1.00 0.00 C ATOM 346 CD ARG A 23 -0.069 5.119 0.234 1.00 0.00 C ATOM 347 NE ARG A 23 -0.858 6.109 0.962 1.00 0.00 N ATOM 348 CZ ARG A 23 -0.615 7.415 0.922 1.00 0.00 C ATOM 349 NH1 ARG A 23 0.388 7.884 0.193 1.00 0.00 N ATOM 350 NH2 ARG A 23 -1.377 8.254 1.612 1.00 0.00 N ATOM 0 H ARG A 23 -0.622 0.744 0.453 1.00 0.00 H new ATOM 0 HA ARG A 23 1.402 2.636 1.157 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -1.591 2.405 1.571 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -0.677 3.721 2.280 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -0.340 3.184 -0.658 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -1.827 3.937 -0.117 1.00 0.00 H new ATOM 0 HD2 ARG A 23 0.893 4.986 0.730 1.00 0.00 H new ATOM 0 HD3 ARG A 23 0.139 5.488 -0.770 1.00 0.00 H new ATOM 0 HE ARG A 23 -1.638 5.780 1.532 1.00 0.00 H new ATOM 0 HH11 ARG A 23 0.976 7.242 -0.339 1.00 0.00 H new ATOM 0 HH12 ARG A 23 0.572 8.887 0.164 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -2.150 7.897 2.174 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -1.190 9.256 1.581 1.00 0.00 H new ATOM 364 N GLN A 24 -0.100 0.981 3.605 1.00 0.00 N ATOM 365 CA GLN A 24 0.041 0.573 4.998 1.00 0.00 C ATOM 366 C GLN A 24 1.483 0.187 5.309 1.00 0.00 C ATOM 367 O GLN A 24 2.071 0.670 6.276 1.00 0.00 O ATOM 368 CB GLN A 24 -0.892 -0.600 5.305 1.00 0.00 C ATOM 369 CG GLN A 24 -2.365 -0.267 5.134 1.00 0.00 C ATOM 370 CD GLN A 24 -3.256 -1.066 6.064 1.00 0.00 C ATOM 371 OE1 GLN A 24 -2.834 -1.479 7.145 1.00 0.00 O ATOM 372 NE2 GLN A 24 -4.497 -1.290 5.648 1.00 0.00 N ATOM 0 H GLN A 24 -0.938 0.627 3.144 1.00 0.00 H new ATOM 0 HA GLN A 24 -0.233 1.420 5.628 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -0.639 -1.435 4.652 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -0.720 -0.932 6.329 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -2.517 0.797 5.317 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -2.659 -0.458 4.102 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -4.805 -0.929 4.745 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -5.142 -1.823 6.231 1.00 0.00 H new ATOM 381 N TYR A 25 2.047 -0.688 4.483 1.00 0.00 N ATOM 382 CA TYR A 25 3.419 -1.142 4.672 1.00 0.00 C ATOM 383 C TYR A 25 4.399 0.022 4.556 1.00 0.00 C ATOM 384 O TYR A 25 5.447 0.034 5.201 1.00 0.00 O ATOM 385 CB TYR A 25 3.768 -2.220 3.645 1.00 0.00 C ATOM 386 CG TYR A 25 3.413 -3.620 4.093 1.00 0.00 C ATOM 387 CD1 TYR A 25 2.100 -4.072 4.052 1.00 0.00 C ATOM 388 CD2 TYR A 25 4.391 -4.490 4.559 1.00 0.00 C ATOM 389 CE1 TYR A 25 1.771 -5.350 4.462 1.00 0.00 C ATOM 390 CE2 TYR A 25 4.072 -5.770 4.969 1.00 0.00 C ATOM 391 CZ TYR A 25 2.761 -6.195 4.919 1.00 0.00 C ATOM 392 OH TYR A 25 2.438 -7.469 5.327 1.00 0.00 O ATOM 0 H TYR A 25 1.575 -1.097 3.676 1.00 0.00 H new ATOM 0 HA TYR A 25 3.500 -1.564 5.674 1.00 0.00 H new ATOM 0 HB2 TYR A 25 3.248 -2.003 2.712 1.00 0.00 H new ATOM 0 HB3 TYR A 25 4.836 -2.175 3.432 1.00 0.00 H new ATOM 0 HD1 TYR A 25 1.323 -3.413 3.693 1.00 0.00 H new ATOM 0 HD2 TYR A 25 5.418 -4.160 4.601 1.00 0.00 H new ATOM 0 HE1 TYR A 25 0.745 -5.685 4.425 1.00 0.00 H new ATOM 0 HE2 TYR A 25 4.845 -6.434 5.327 1.00 0.00 H new ATOM 0 HH TYR A 25 1.658 -7.785 4.825 1.00 0.00 H new ATOM 402 N PHE A 26 4.049 1.001 3.728 1.00 0.00 N ATOM 403 CA PHE A 26 4.896 2.171 3.525 1.00 0.00 C ATOM 404 C PHE A 26 5.310 2.781 4.861 1.00 0.00 C ATOM 405 O PHE A 26 6.480 3.097 5.076 1.00 0.00 O ATOM 406 CB PHE A 26 4.165 3.216 2.679 1.00 0.00 C ATOM 407 CG PHE A 26 5.089 4.121 1.915 1.00 0.00 C ATOM 408 CD1 PHE A 26 5.918 3.613 0.928 1.00 0.00 C ATOM 409 CD2 PHE A 26 5.128 5.479 2.185 1.00 0.00 C ATOM 410 CE1 PHE A 26 6.769 4.443 0.223 1.00 0.00 C ATOM 411 CE2 PHE A 26 5.977 6.314 1.483 1.00 0.00 C ATOM 412 CZ PHE A 26 6.799 5.796 0.502 1.00 0.00 C ATOM 0 H PHE A 26 3.185 1.007 3.187 1.00 0.00 H new ATOM 0 HA PHE A 26 5.795 1.851 2.998 1.00 0.00 H new ATOM 0 HB2 PHE A 26 3.505 2.706 1.977 1.00 0.00 H new ATOM 0 HB3 PHE A 26 3.533 3.821 3.329 1.00 0.00 H new ATOM 0 HD1 PHE A 26 5.899 2.556 0.707 1.00 0.00 H new ATOM 0 HD2 PHE A 26 4.488 5.890 2.952 1.00 0.00 H new ATOM 0 HE1 PHE A 26 7.410 4.035 -0.545 1.00 0.00 H new ATOM 0 HE2 PHE A 26 5.997 7.371 1.702 1.00 0.00 H new ATOM 0 HZ PHE A 26 7.464 6.447 -0.046 1.00 0.00 H new ATOM 422 N ASP A 27 4.341 2.943 5.756 1.00 0.00 N ATOM 423 CA ASP A 27 4.603 3.515 7.071 1.00 0.00 C ATOM 424 C ASP A 27 5.580 2.645 7.857 1.00 0.00 C ATOM 425 O ASP A 27 6.633 3.113 8.290 1.00 0.00 O ATOM 426 CB ASP A 27 3.297 3.671 7.853 1.00 0.00 C ATOM 427 CG ASP A 27 2.530 4.916 7.454 1.00 0.00 C ATOM 428 OD1 ASP A 27 2.888 6.012 7.933 1.00 0.00 O ATOM 429 OD2 ASP A 27 1.571 4.794 6.664 1.00 0.00 O ATOM 0 H ASP A 27 3.367 2.686 5.594 1.00 0.00 H new ATOM 0 HA ASP A 27 5.052 4.498 6.929 1.00 0.00 H new ATOM 0 HB2 ASP A 27 2.671 2.794 7.689 1.00 0.00 H new ATOM 0 HB3 ASP A 27 3.518 3.710 8.920 1.00 0.00 H new ATOM 434 N ILE A 28 5.223 1.378 8.037 1.00 0.00 N ATOM 435 CA ILE A 28 6.067 0.443 8.770 1.00 0.00 C ATOM 436 C ILE A 28 7.504 0.484 8.259 1.00 0.00 C ATOM 437 O ILE A 28 8.440 0.701 9.028 1.00 0.00 O ATOM 438 CB ILE A 28 5.537 -0.999 8.662 1.00 0.00 C ATOM 439 CG1 ILE A 28 4.184 -1.121 9.365 1.00 0.00 C ATOM 440 CG2 ILE A 28 6.539 -1.977 9.257 1.00 0.00 C ATOM 441 CD1 ILE A 28 3.005 -0.847 8.457 1.00 0.00 C ATOM 0 H ILE A 28 4.354 0.975 7.685 1.00 0.00 H new ATOM 0 HA ILE A 28 6.046 0.751 9.815 1.00 0.00 H new ATOM 0 HB ILE A 28 5.402 -1.243 7.608 1.00 0.00 H new ATOM 0 HG12 ILE A 28 4.088 -2.125 9.779 1.00 0.00 H new ATOM 0 HG13 ILE A 28 4.155 -0.426 10.204 1.00 0.00 H new ATOM 0 HG21 ILE A 28 6.150 -2.992 9.173 1.00 0.00 H new ATOM 0 HG22 ILE A 28 7.483 -1.904 8.717 1.00 0.00 H new ATOM 0 HG23 ILE A 28 6.702 -1.736 10.307 1.00 0.00 H new ATOM 0 HD11 ILE A 28 2.079 -0.951 9.022 1.00 0.00 H new ATOM 0 HD12 ILE A 28 3.077 0.167 8.063 1.00 0.00 H new ATOM 0 HD13 ILE A 28 3.009 -1.559 7.631 1.00 0.00 H new ATOM 453 N ASN A 29 7.670 0.277 6.957 1.00 0.00 N ATOM 454 CA ASN A 29 8.992 0.291 6.343 1.00 0.00 C ATOM 455 C ASN A 29 8.955 0.987 4.986 1.00 0.00 C ATOM 456 O ASN A 29 8.135 0.656 4.130 1.00 0.00 O ATOM 457 CB ASN A 29 9.519 -1.137 6.182 1.00 0.00 C ATOM 458 CG ASN A 29 8.811 -1.892 5.074 1.00 0.00 C ATOM 459 OD1 ASN A 29 9.087 -1.684 3.892 1.00 0.00 O ATOM 460 ND2 ASN A 29 7.894 -2.775 5.451 1.00 0.00 N ATOM 0 H ASN A 29 6.905 0.098 6.307 1.00 0.00 H new ATOM 0 HA ASN A 29 9.663 0.847 6.998 1.00 0.00 H new ATOM 0 HB2 ASN A 29 10.588 -1.105 5.971 1.00 0.00 H new ATOM 0 HB3 ASN A 29 9.395 -1.675 7.122 1.00 0.00 H new ATOM 0 HD21 ASN A 29 7.386 -3.314 4.750 1.00 0.00 H new ATOM 0 HD22 ASN A 29 7.698 -2.915 6.442 1.00 0.00 H new ATOM 467 N ASN A 30 9.848 1.953 4.797 1.00 0.00 N ATOM 468 CA ASN A 30 9.917 2.696 3.544 1.00 0.00 C ATOM 469 C ASN A 30 9.591 1.793 2.358 1.00 0.00 C ATOM 470 O ASN A 30 8.535 1.923 1.738 1.00 0.00 O ATOM 471 CB ASN A 30 11.308 3.308 3.366 1.00 0.00 C ATOM 472 CG ASN A 30 11.965 3.646 4.690 1.00 0.00 C ATOM 473 OD1 ASN A 30 13.130 3.321 4.919 1.00 0.00 O ATOM 474 ND2 ASN A 30 11.217 4.303 5.570 1.00 0.00 N ATOM 0 H ASN A 30 10.534 2.240 5.496 1.00 0.00 H new ATOM 0 HA ASN A 30 9.178 3.496 3.583 1.00 0.00 H new ATOM 0 HB2 ASN A 30 11.941 2.611 2.817 1.00 0.00 H new ATOM 0 HB3 ASN A 30 11.230 4.212 2.761 1.00 0.00 H new ATOM 0 HD21 ASN A 30 11.604 4.558 6.478 1.00 0.00 H new ATOM 0 HD22 ASN A 30 10.256 4.552 5.337 1.00 0.00 H new ATOM 481 N SER A 31 10.504 0.879 2.048 1.00 0.00 N ATOM 482 CA SER A 31 10.315 -0.043 0.934 1.00 0.00 C ATOM 483 C SER A 31 10.232 -1.484 1.430 1.00 0.00 C ATOM 484 O SER A 31 10.925 -1.887 2.364 1.00 0.00 O ATOM 485 CB SER A 31 11.460 0.096 -0.071 1.00 0.00 C ATOM 486 OG SER A 31 11.050 -0.297 -1.369 1.00 0.00 O ATOM 0 H SER A 31 11.382 0.757 2.552 1.00 0.00 H new ATOM 0 HA SER A 31 9.376 0.209 0.442 1.00 0.00 H new ATOM 0 HB2 SER A 31 11.805 1.130 -0.093 1.00 0.00 H new ATOM 0 HB3 SER A 31 12.304 -0.516 0.248 1.00 0.00 H new ATOM 0 HG SER A 31 11.799 -0.197 -1.993 1.00 0.00 H new ATOM 492 N PRO A 32 9.362 -2.280 0.790 1.00 0.00 N ATOM 493 CA PRO A 32 9.166 -3.688 1.148 1.00 0.00 C ATOM 494 C PRO A 32 10.371 -4.550 0.787 1.00 0.00 C ATOM 495 O PRO A 32 11.147 -4.207 -0.105 1.00 0.00 O ATOM 496 CB PRO A 32 7.947 -4.098 0.318 1.00 0.00 C ATOM 497 CG PRO A 32 7.949 -3.167 -0.845 1.00 0.00 C ATOM 498 CD PRO A 32 8.503 -1.866 -0.332 1.00 0.00 C ATOM 0 HA PRO A 32 9.032 -3.822 2.221 1.00 0.00 H new ATOM 0 HB2 PRO A 32 8.020 -5.136 -0.006 1.00 0.00 H new ATOM 0 HB3 PRO A 32 7.027 -4.008 0.895 1.00 0.00 H new ATOM 0 HG2 PRO A 32 8.561 -3.559 -1.658 1.00 0.00 H new ATOM 0 HG3 PRO A 32 6.942 -3.034 -1.240 1.00 0.00 H new ATOM 0 HD2 PRO A 32 9.071 -1.340 -1.100 1.00 0.00 H new ATOM 0 HD3 PRO A 32 7.711 -1.193 -0.004 1.00 0.00 H new ATOM 506 N SER A 33 10.521 -5.671 1.486 1.00 0.00 N ATOM 507 CA SER A 33 11.634 -6.581 1.241 1.00 0.00 C ATOM 508 C SER A 33 11.184 -7.778 0.409 1.00 0.00 C ATOM 509 O SER A 33 10.007 -8.138 0.406 1.00 0.00 O ATOM 510 CB SER A 33 12.229 -7.061 2.566 1.00 0.00 C ATOM 511 OG SER A 33 11.239 -7.119 3.578 1.00 0.00 O ATOM 0 H SER A 33 9.886 -5.971 2.226 1.00 0.00 H new ATOM 0 HA SER A 33 12.398 -6.039 0.683 1.00 0.00 H new ATOM 0 HB2 SER A 33 12.675 -8.047 2.432 1.00 0.00 H new ATOM 0 HB3 SER A 33 13.029 -6.388 2.874 1.00 0.00 H new ATOM 0 HG SER A 33 11.644 -7.430 4.414 1.00 0.00 H new ATOM 517 N GLU A 34 12.130 -8.391 -0.296 1.00 0.00 N ATOM 518 CA GLU A 34 11.831 -9.547 -1.132 1.00 0.00 C ATOM 519 C GLU A 34 10.781 -10.438 -0.474 1.00 0.00 C ATOM 520 O GLU A 34 10.017 -11.120 -1.155 1.00 0.00 O ATOM 521 CB GLU A 34 13.103 -10.353 -1.401 1.00 0.00 C ATOM 522 CG GLU A 34 13.500 -11.265 -0.253 1.00 0.00 C ATOM 523 CD GLU A 34 14.746 -12.076 -0.555 1.00 0.00 C ATOM 524 OE1 GLU A 34 14.638 -13.077 -1.293 1.00 0.00 O ATOM 525 OE2 GLU A 34 15.828 -11.707 -0.054 1.00 0.00 O ATOM 0 H GLU A 34 13.109 -8.106 -0.305 1.00 0.00 H new ATOM 0 HA GLU A 34 11.432 -9.184 -2.079 1.00 0.00 H new ATOM 0 HB2 GLU A 34 12.959 -10.954 -2.299 1.00 0.00 H new ATOM 0 HB3 GLU A 34 13.923 -9.664 -1.607 1.00 0.00 H new ATOM 0 HG2 GLU A 34 13.670 -10.665 0.641 1.00 0.00 H new ATOM 0 HG3 GLU A 34 12.675 -11.942 -0.030 1.00 0.00 H new ATOM 532 N GLU A 35 10.752 -10.425 0.855 1.00 0.00 N ATOM 533 CA GLU A 35 9.798 -11.233 1.605 1.00 0.00 C ATOM 534 C GLU A 35 8.419 -10.579 1.614 1.00 0.00 C ATOM 535 O GLU A 35 7.405 -11.243 1.402 1.00 0.00 O ATOM 536 CB GLU A 35 10.286 -11.437 3.041 1.00 0.00 C ATOM 537 CG GLU A 35 11.294 -12.565 3.186 1.00 0.00 C ATOM 538 CD GLU A 35 11.929 -12.606 4.562 1.00 0.00 C ATOM 539 OE1 GLU A 35 12.819 -11.772 4.831 1.00 0.00 O ATOM 540 OE2 GLU A 35 11.535 -13.473 5.371 1.00 0.00 O ATOM 0 H GLU A 35 11.378 -9.864 1.434 1.00 0.00 H new ATOM 0 HA GLU A 35 9.718 -12.203 1.114 1.00 0.00 H new ATOM 0 HB2 GLU A 35 10.736 -10.511 3.398 1.00 0.00 H new ATOM 0 HB3 GLU A 35 9.428 -11.643 3.682 1.00 0.00 H new ATOM 0 HG2 GLU A 35 10.800 -13.516 2.989 1.00 0.00 H new ATOM 0 HG3 GLU A 35 12.074 -12.449 2.433 1.00 0.00 H new ATOM 547 N GLN A 36 8.392 -9.273 1.861 1.00 0.00 N ATOM 548 CA GLN A 36 7.139 -8.529 1.898 1.00 0.00 C ATOM 549 C GLN A 36 6.545 -8.392 0.500 1.00 0.00 C ATOM 550 O GLN A 36 5.340 -8.560 0.308 1.00 0.00 O ATOM 551 CB GLN A 36 7.361 -7.144 2.508 1.00 0.00 C ATOM 552 CG GLN A 36 7.770 -7.182 3.972 1.00 0.00 C ATOM 553 CD GLN A 36 7.787 -5.807 4.610 1.00 0.00 C ATOM 554 OE1 GLN A 36 8.323 -4.854 4.044 1.00 0.00 O ATOM 555 NE2 GLN A 36 7.197 -5.696 5.794 1.00 0.00 N ATOM 0 H GLN A 36 9.223 -8.709 2.038 1.00 0.00 H new ATOM 0 HA GLN A 36 6.436 -9.083 2.519 1.00 0.00 H new ATOM 0 HB2 GLN A 36 8.131 -6.624 1.938 1.00 0.00 H new ATOM 0 HB3 GLN A 36 6.445 -6.562 2.410 1.00 0.00 H new ATOM 0 HG2 GLN A 36 7.081 -7.824 4.521 1.00 0.00 H new ATOM 0 HG3 GLN A 36 8.760 -7.630 4.057 1.00 0.00 H new ATOM 0 HE21 GLN A 36 6.765 -6.512 6.227 1.00 0.00 H new ATOM 0 HE22 GLN A 36 7.176 -4.794 6.271 1.00 0.00 H new ATOM 564 N ILE A 37 7.397 -8.087 -0.472 1.00 0.00 N ATOM 565 CA ILE A 37 6.956 -7.929 -1.852 1.00 0.00 C ATOM 566 C ILE A 37 6.224 -9.174 -2.342 1.00 0.00 C ATOM 567 O ILE A 37 5.371 -9.099 -3.226 1.00 0.00 O ATOM 568 CB ILE A 37 8.141 -7.641 -2.793 1.00 0.00 C ATOM 569 CG1 ILE A 37 9.014 -6.522 -2.221 1.00 0.00 C ATOM 570 CG2 ILE A 37 7.639 -7.272 -4.181 1.00 0.00 C ATOM 571 CD1 ILE A 37 10.105 -6.065 -3.164 1.00 0.00 C ATOM 0 H ILE A 37 8.397 -7.944 -0.330 1.00 0.00 H new ATOM 0 HA ILE A 37 6.274 -7.079 -1.869 1.00 0.00 H new ATOM 0 HB ILE A 37 8.747 -8.543 -2.876 1.00 0.00 H new ATOM 0 HG12 ILE A 37 8.381 -5.671 -1.971 1.00 0.00 H new ATOM 0 HG13 ILE A 37 9.468 -6.866 -1.292 1.00 0.00 H new ATOM 0 HG21 ILE A 37 8.489 -7.072 -4.834 1.00 0.00 H new ATOM 0 HG22 ILE A 37 7.055 -8.098 -4.588 1.00 0.00 H new ATOM 0 HG23 ILE A 37 7.013 -6.382 -4.117 1.00 0.00 H new ATOM 0 HD11 ILE A 37 10.684 -5.271 -2.693 1.00 0.00 H new ATOM 0 HD12 ILE A 37 10.761 -6.904 -3.395 1.00 0.00 H new ATOM 0 HD13 ILE A 37 9.657 -5.690 -4.084 1.00 0.00 H new ATOM 583 N LYS A 38 6.562 -10.319 -1.760 1.00 0.00 N ATOM 584 CA LYS A 38 5.936 -11.582 -2.133 1.00 0.00 C ATOM 585 C LYS A 38 4.652 -11.808 -1.340 1.00 0.00 C ATOM 586 O LYS A 38 3.614 -12.149 -1.907 1.00 0.00 O ATOM 587 CB LYS A 38 6.903 -12.744 -1.898 1.00 0.00 C ATOM 588 CG LYS A 38 6.689 -13.914 -2.842 1.00 0.00 C ATOM 589 CD LYS A 38 7.177 -13.595 -4.246 1.00 0.00 C ATOM 590 CE LYS A 38 6.715 -14.643 -5.248 1.00 0.00 C ATOM 591 NZ LYS A 38 7.561 -14.648 -6.473 1.00 0.00 N ATOM 0 H LYS A 38 7.267 -10.399 -1.027 1.00 0.00 H new ATOM 0 HA LYS A 38 5.685 -11.535 -3.193 1.00 0.00 H new ATOM 0 HB2 LYS A 38 7.925 -12.382 -2.007 1.00 0.00 H new ATOM 0 HB3 LYS A 38 6.796 -13.093 -0.871 1.00 0.00 H new ATOM 0 HG2 LYS A 38 7.216 -14.790 -2.463 1.00 0.00 H new ATOM 0 HG3 LYS A 38 5.630 -14.168 -2.873 1.00 0.00 H new ATOM 0 HD2 LYS A 38 6.808 -12.615 -4.547 1.00 0.00 H new ATOM 0 HD3 LYS A 38 8.266 -13.541 -4.250 1.00 0.00 H new ATOM 0 HE2 LYS A 38 6.744 -15.628 -4.783 1.00 0.00 H new ATOM 0 HE3 LYS A 38 5.678 -14.450 -5.523 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 7.215 -15.375 -7.131 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 7.514 -13.716 -6.931 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 8.546 -14.857 -6.214 1.00 0.00 H new ATOM 605 N GLU A 39 4.730 -11.613 -0.027 1.00 0.00 N ATOM 606 CA GLU A 39 3.573 -11.796 0.841 1.00 0.00 C ATOM 607 C GLU A 39 2.419 -10.897 0.406 1.00 0.00 C ATOM 608 O GLU A 39 1.251 -11.249 0.566 1.00 0.00 O ATOM 609 CB GLU A 39 3.947 -11.496 2.295 1.00 0.00 C ATOM 610 CG GLU A 39 3.743 -10.043 2.689 1.00 0.00 C ATOM 611 CD GLU A 39 4.021 -9.793 4.158 1.00 0.00 C ATOM 612 OE1 GLU A 39 3.243 -10.288 5.001 1.00 0.00 O ATOM 613 OE2 GLU A 39 5.014 -9.101 4.466 1.00 0.00 O ATOM 0 H GLU A 39 5.581 -11.329 0.458 1.00 0.00 H new ATOM 0 HA GLU A 39 3.252 -12.835 0.762 1.00 0.00 H new ATOM 0 HB2 GLU A 39 3.351 -12.129 2.953 1.00 0.00 H new ATOM 0 HB3 GLU A 39 4.991 -11.764 2.455 1.00 0.00 H new ATOM 0 HG2 GLU A 39 4.397 -9.412 2.087 1.00 0.00 H new ATOM 0 HG3 GLU A 39 2.718 -9.749 2.462 1.00 0.00 H new ATOM 620 N MET A 40 2.756 -9.736 -0.144 1.00 0.00 N ATOM 621 CA MET A 40 1.749 -8.787 -0.603 1.00 0.00 C ATOM 622 C MET A 40 1.212 -9.185 -1.975 1.00 0.00 C ATOM 623 O MET A 40 0.001 -9.212 -2.194 1.00 0.00 O ATOM 624 CB MET A 40 2.336 -7.375 -0.662 1.00 0.00 C ATOM 625 CG MET A 40 2.415 -6.693 0.694 1.00 0.00 C ATOM 626 SD MET A 40 3.086 -5.022 0.592 1.00 0.00 S ATOM 627 CE MET A 40 4.840 -5.351 0.755 1.00 0.00 C ATOM 0 H MET A 40 3.719 -9.429 -0.283 1.00 0.00 H new ATOM 0 HA MET A 40 0.923 -8.800 0.109 1.00 0.00 H new ATOM 0 HB2 MET A 40 3.336 -7.424 -1.094 1.00 0.00 H new ATOM 0 HB3 MET A 40 1.729 -6.766 -1.331 1.00 0.00 H new ATOM 0 HG2 MET A 40 1.419 -6.654 1.136 1.00 0.00 H new ATOM 0 HG3 MET A 40 3.037 -7.290 1.361 1.00 0.00 H new ATOM 0 HE1 MET A 40 5.266 -4.688 1.508 1.00 0.00 H new ATOM 0 HE2 MET A 40 4.989 -6.387 1.058 1.00 0.00 H new ATOM 0 HE3 MET A 40 5.333 -5.178 -0.202 1.00 0.00 H new ATOM 637 N ALA A 41 2.121 -9.492 -2.895 1.00 0.00 N ATOM 638 CA ALA A 41 1.738 -9.889 -4.244 1.00 0.00 C ATOM 639 C ALA A 41 0.603 -10.908 -4.214 1.00 0.00 C ATOM 640 O ALA A 41 -0.195 -10.989 -5.148 1.00 0.00 O ATOM 641 CB ALA A 41 2.939 -10.455 -4.988 1.00 0.00 C ATOM 0 H ALA A 41 3.127 -9.473 -2.730 1.00 0.00 H new ATOM 0 HA ALA A 41 1.383 -9.003 -4.771 1.00 0.00 H new ATOM 0 HB1 ALA A 41 2.639 -10.748 -5.994 1.00 0.00 H new ATOM 0 HB2 ALA A 41 3.720 -9.697 -5.048 1.00 0.00 H new ATOM 0 HB3 ALA A 41 3.320 -11.326 -4.455 1.00 0.00 H new ATOM 647 N ASP A 42 0.539 -11.684 -3.138 1.00 0.00 N ATOM 648 CA ASP A 42 -0.499 -12.698 -2.988 1.00 0.00 C ATOM 649 C ASP A 42 -1.722 -12.122 -2.281 1.00 0.00 C ATOM 650 O ASP A 42 -2.855 -12.313 -2.724 1.00 0.00 O ATOM 651 CB ASP A 42 0.040 -13.897 -2.206 1.00 0.00 C ATOM 652 CG ASP A 42 -0.731 -15.170 -2.495 1.00 0.00 C ATOM 653 OD1 ASP A 42 -0.384 -15.864 -3.474 1.00 0.00 O ATOM 654 OD2 ASP A 42 -1.681 -15.473 -1.744 1.00 0.00 O ATOM 0 H ASP A 42 1.193 -11.631 -2.357 1.00 0.00 H new ATOM 0 HA ASP A 42 -0.798 -13.028 -3.983 1.00 0.00 H new ATOM 0 HB2 ASP A 42 1.090 -14.047 -2.455 1.00 0.00 H new ATOM 0 HB3 ASP A 42 -0.007 -13.682 -1.138 1.00 0.00 H new ATOM 659 N LYS A 43 -1.486 -11.418 -1.180 1.00 0.00 N ATOM 660 CA LYS A 43 -2.568 -10.814 -0.411 1.00 0.00 C ATOM 661 C LYS A 43 -3.426 -9.913 -1.294 1.00 0.00 C ATOM 662 O LYS A 43 -4.649 -9.884 -1.164 1.00 0.00 O ATOM 663 CB LYS A 43 -2.000 -10.008 0.760 1.00 0.00 C ATOM 664 CG LYS A 43 -1.612 -10.861 1.955 1.00 0.00 C ATOM 665 CD LYS A 43 -1.065 -10.014 3.091 1.00 0.00 C ATOM 666 CE LYS A 43 -0.056 -10.787 3.926 1.00 0.00 C ATOM 667 NZ LYS A 43 -0.700 -11.884 4.700 1.00 0.00 N ATOM 0 H LYS A 43 -0.554 -11.251 -0.799 1.00 0.00 H new ATOM 0 HA LYS A 43 -3.196 -11.616 -0.022 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -1.124 -9.456 0.419 1.00 0.00 H new ATOM 0 HB3 LYS A 43 -2.739 -9.271 1.075 1.00 0.00 H new ATOM 0 HG2 LYS A 43 -2.481 -11.419 2.302 1.00 0.00 H new ATOM 0 HG3 LYS A 43 -0.863 -11.593 1.653 1.00 0.00 H new ATOM 0 HD2 LYS A 43 -0.593 -9.119 2.685 1.00 0.00 H new ATOM 0 HD3 LYS A 43 -1.886 -9.681 3.726 1.00 0.00 H new ATOM 0 HE2 LYS A 43 0.711 -11.205 3.274 1.00 0.00 H new ATOM 0 HE3 LYS A 43 0.446 -10.105 4.612 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 0.021 -12.387 5.256 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 -1.414 -11.484 5.341 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 -1.157 -12.549 4.044 1.00 0.00 H new ATOM 681 N SER A 44 -2.776 -9.180 -2.192 1.00 0.00 N ATOM 682 CA SER A 44 -3.479 -8.276 -3.095 1.00 0.00 C ATOM 683 C SER A 44 -3.725 -8.941 -4.446 1.00 0.00 C ATOM 684 O SER A 44 -4.826 -8.877 -4.991 1.00 0.00 O ATOM 685 CB SER A 44 -2.678 -6.987 -3.287 1.00 0.00 C ATOM 686 OG SER A 44 -1.606 -7.183 -4.192 1.00 0.00 O ATOM 0 H SER A 44 -1.763 -9.194 -2.314 1.00 0.00 H new ATOM 0 HA SER A 44 -4.443 -8.033 -2.648 1.00 0.00 H new ATOM 0 HB2 SER A 44 -3.333 -6.200 -3.660 1.00 0.00 H new ATOM 0 HB3 SER A 44 -2.290 -6.650 -2.326 1.00 0.00 H new ATOM 0 HG SER A 44 -0.958 -7.805 -3.801 1.00 0.00 H new ATOM 692 N GLY A 45 -2.690 -9.581 -4.981 1.00 0.00 N ATOM 693 CA GLY A 45 -2.813 -10.249 -6.264 1.00 0.00 C ATOM 694 C GLY A 45 -1.938 -9.620 -7.331 1.00 0.00 C ATOM 695 O GLY A 45 -1.905 -10.086 -8.471 1.00 0.00 O ATOM 0 H GLY A 45 -1.768 -9.649 -4.549 1.00 0.00 H new ATOM 0 HA2 GLY A 45 -2.544 -11.299 -6.151 1.00 0.00 H new ATOM 0 HA3 GLY A 45 -3.853 -10.219 -6.588 1.00 0.00 H new ATOM 699 N LEU A 46 -1.229 -8.559 -6.963 1.00 0.00 N ATOM 700 CA LEU A 46 -0.351 -7.863 -7.898 1.00 0.00 C ATOM 701 C LEU A 46 1.024 -8.521 -7.945 1.00 0.00 C ATOM 702 O LEU A 46 1.496 -9.102 -6.967 1.00 0.00 O ATOM 703 CB LEU A 46 -0.213 -6.393 -7.500 1.00 0.00 C ATOM 704 CG LEU A 46 -1.481 -5.546 -7.608 1.00 0.00 C ATOM 705 CD1 LEU A 46 -1.468 -4.430 -6.574 1.00 0.00 C ATOM 706 CD2 LEU A 46 -1.622 -4.973 -9.011 1.00 0.00 C ATOM 0 H LEU A 46 -1.245 -8.161 -6.024 1.00 0.00 H new ATOM 0 HA LEU A 46 -0.796 -7.923 -8.891 1.00 0.00 H new ATOM 0 HB2 LEU A 46 0.143 -6.348 -6.471 1.00 0.00 H new ATOM 0 HB3 LEU A 46 0.557 -5.939 -8.124 1.00 0.00 H new ATOM 0 HG LEU A 46 -2.340 -6.187 -7.410 1.00 0.00 H new ATOM 0 HD11 LEU A 46 -2.378 -3.838 -6.666 1.00 0.00 H new ATOM 0 HD12 LEU A 46 -1.415 -4.861 -5.574 1.00 0.00 H new ATOM 0 HD13 LEU A 46 -0.601 -3.791 -6.740 1.00 0.00 H new ATOM 0 HD21 LEU A 46 -2.530 -4.373 -9.069 1.00 0.00 H new ATOM 0 HD22 LEU A 46 -0.759 -4.347 -9.237 1.00 0.00 H new ATOM 0 HD23 LEU A 46 -1.679 -5.788 -9.733 1.00 0.00 H new ATOM 718 N PRO A 47 1.685 -8.428 -9.108 1.00 0.00 N ATOM 719 CA PRO A 47 3.018 -9.005 -9.310 1.00 0.00 C ATOM 720 C PRO A 47 4.095 -8.265 -8.525 1.00 0.00 C ATOM 721 O PRO A 47 3.819 -7.259 -7.872 1.00 0.00 O ATOM 722 CB PRO A 47 3.248 -8.847 -10.815 1.00 0.00 C ATOM 723 CG PRO A 47 2.391 -7.695 -11.210 1.00 0.00 C ATOM 724 CD PRO A 47 1.184 -7.750 -10.315 1.00 0.00 C ATOM 0 HA PRO A 47 3.073 -10.037 -8.963 1.00 0.00 H new ATOM 0 HB2 PRO A 47 4.298 -8.654 -11.037 1.00 0.00 H new ATOM 0 HB3 PRO A 47 2.969 -9.752 -11.355 1.00 0.00 H new ATOM 0 HG2 PRO A 47 2.924 -6.752 -11.088 1.00 0.00 H new ATOM 0 HG3 PRO A 47 2.103 -7.765 -12.259 1.00 0.00 H new ATOM 0 HD2 PRO A 47 0.806 -6.753 -10.088 1.00 0.00 H new ATOM 0 HD3 PRO A 47 0.366 -8.303 -10.777 1.00 0.00 H new ATOM 732 N GLN A 48 5.323 -8.770 -8.594 1.00 0.00 N ATOM 733 CA GLN A 48 6.442 -8.156 -7.889 1.00 0.00 C ATOM 734 C GLN A 48 6.977 -6.954 -8.660 1.00 0.00 C ATOM 735 O GLN A 48 7.615 -6.069 -8.088 1.00 0.00 O ATOM 736 CB GLN A 48 7.559 -9.178 -7.673 1.00 0.00 C ATOM 737 CG GLN A 48 7.320 -10.100 -6.488 1.00 0.00 C ATOM 738 CD GLN A 48 8.607 -10.646 -5.904 1.00 0.00 C ATOM 739 OE1 GLN A 48 9.563 -10.925 -6.630 1.00 0.00 O ATOM 740 NE2 GLN A 48 8.641 -10.802 -4.586 1.00 0.00 N ATOM 0 H GLN A 48 5.568 -9.602 -9.131 1.00 0.00 H new ATOM 0 HA GLN A 48 6.083 -7.812 -6.919 1.00 0.00 H new ATOM 0 HB2 GLN A 48 7.668 -9.780 -8.575 1.00 0.00 H new ATOM 0 HB3 GLN A 48 8.501 -8.649 -7.527 1.00 0.00 H new ATOM 0 HG2 GLN A 48 6.776 -9.558 -5.715 1.00 0.00 H new ATOM 0 HG3 GLN A 48 6.687 -10.930 -6.801 1.00 0.00 H new ATOM 0 HE21 GLN A 48 7.827 -10.558 -4.022 1.00 0.00 H new ATOM 0 HE22 GLN A 48 9.482 -11.166 -4.137 1.00 0.00 H new ATOM 749 N LYS A 49 6.716 -6.929 -9.962 1.00 0.00 N ATOM 750 CA LYS A 49 7.170 -5.836 -10.814 1.00 0.00 C ATOM 751 C LYS A 49 6.269 -4.615 -10.659 1.00 0.00 C ATOM 752 O LYS A 49 6.724 -3.476 -10.775 1.00 0.00 O ATOM 753 CB LYS A 49 7.198 -6.280 -12.278 1.00 0.00 C ATOM 754 CG LYS A 49 5.829 -6.637 -12.831 1.00 0.00 C ATOM 755 CD LYS A 49 5.904 -7.023 -14.299 1.00 0.00 C ATOM 756 CE LYS A 49 6.459 -8.428 -14.478 1.00 0.00 C ATOM 757 NZ LYS A 49 5.496 -9.467 -14.017 1.00 0.00 N ATOM 0 H LYS A 49 6.192 -7.654 -10.451 1.00 0.00 H new ATOM 0 HA LYS A 49 8.179 -5.563 -10.505 1.00 0.00 H new ATOM 0 HB2 LYS A 49 7.628 -5.482 -12.883 1.00 0.00 H new ATOM 0 HB3 LYS A 49 7.856 -7.143 -12.375 1.00 0.00 H new ATOM 0 HG2 LYS A 49 5.408 -7.463 -12.258 1.00 0.00 H new ATOM 0 HG3 LYS A 49 5.155 -5.789 -12.711 1.00 0.00 H new ATOM 0 HD2 LYS A 49 4.910 -6.964 -14.743 1.00 0.00 H new ATOM 0 HD3 LYS A 49 6.534 -6.311 -14.832 1.00 0.00 H new ATOM 0 HE2 LYS A 49 6.697 -8.594 -15.529 1.00 0.00 H new ATOM 0 HE3 LYS A 49 7.391 -8.524 -13.921 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 5.769 -10.391 -14.408 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 5.506 -9.513 -12.978 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 4.539 -9.223 -14.343 1.00 0.00 H new ATOM 771 N VAL A 50 4.990 -4.859 -10.395 1.00 0.00 N ATOM 772 CA VAL A 50 4.025 -3.779 -10.221 1.00 0.00 C ATOM 773 C VAL A 50 4.144 -3.153 -8.836 1.00 0.00 C ATOM 774 O VAL A 50 4.064 -1.934 -8.685 1.00 0.00 O ATOM 775 CB VAL A 50 2.582 -4.276 -10.426 1.00 0.00 C ATOM 776 CG1 VAL A 50 1.587 -3.277 -9.858 1.00 0.00 C ATOM 777 CG2 VAL A 50 2.311 -4.531 -11.901 1.00 0.00 C ATOM 0 H VAL A 50 4.597 -5.795 -10.297 1.00 0.00 H new ATOM 0 HA VAL A 50 4.253 -3.027 -10.977 1.00 0.00 H new ATOM 0 HB VAL A 50 2.461 -5.217 -9.890 1.00 0.00 H new ATOM 0 HG11 VAL A 50 0.573 -3.646 -10.012 1.00 0.00 H new ATOM 0 HG12 VAL A 50 1.768 -3.150 -8.791 1.00 0.00 H new ATOM 0 HG13 VAL A 50 1.705 -2.318 -10.363 1.00 0.00 H new ATOM 0 HG21 VAL A 50 1.287 -4.882 -12.027 1.00 0.00 H new ATOM 0 HG22 VAL A 50 2.450 -3.607 -12.462 1.00 0.00 H new ATOM 0 HG23 VAL A 50 3.002 -5.288 -12.272 1.00 0.00 H new ATOM 787 N ILE A 51 4.336 -3.996 -7.827 1.00 0.00 N ATOM 788 CA ILE A 51 4.467 -3.526 -6.454 1.00 0.00 C ATOM 789 C ILE A 51 5.777 -2.771 -6.254 1.00 0.00 C ATOM 790 O ILE A 51 5.781 -1.603 -5.865 1.00 0.00 O ATOM 791 CB ILE A 51 4.402 -4.693 -5.450 1.00 0.00 C ATOM 792 CG1 ILE A 51 3.065 -5.426 -5.574 1.00 0.00 C ATOM 793 CG2 ILE A 51 4.603 -4.183 -4.031 1.00 0.00 C ATOM 794 CD1 ILE A 51 3.021 -6.735 -4.817 1.00 0.00 C ATOM 0 H ILE A 51 4.404 -5.008 -7.935 1.00 0.00 H new ATOM 0 HA ILE A 51 3.630 -2.852 -6.270 1.00 0.00 H new ATOM 0 HB ILE A 51 5.203 -5.396 -5.679 1.00 0.00 H new ATOM 0 HG12 ILE A 51 2.269 -4.777 -5.208 1.00 0.00 H new ATOM 0 HG13 ILE A 51 2.861 -5.618 -6.627 1.00 0.00 H new ATOM 0 HG21 ILE A 51 4.554 -5.019 -3.334 1.00 0.00 H new ATOM 0 HG22 ILE A 51 5.577 -3.701 -3.952 1.00 0.00 H new ATOM 0 HG23 ILE A 51 3.821 -3.463 -3.789 1.00 0.00 H new ATOM 0 HD11 ILE A 51 2.044 -7.199 -4.950 1.00 0.00 H new ATOM 0 HD12 ILE A 51 3.795 -7.402 -5.198 1.00 0.00 H new ATOM 0 HD13 ILE A 51 3.193 -6.548 -3.757 1.00 0.00 H new ATOM 806 N LYS A 52 6.889 -3.446 -6.525 1.00 0.00 N ATOM 807 CA LYS A 52 8.207 -2.840 -6.379 1.00 0.00 C ATOM 808 C LYS A 52 8.264 -1.486 -7.079 1.00 0.00 C ATOM 809 O LYS A 52 8.682 -0.488 -6.491 1.00 0.00 O ATOM 810 CB LYS A 52 9.284 -3.766 -6.948 1.00 0.00 C ATOM 811 CG LYS A 52 9.679 -4.891 -6.007 1.00 0.00 C ATOM 812 CD LYS A 52 10.752 -5.777 -6.616 1.00 0.00 C ATOM 813 CE LYS A 52 12.134 -5.158 -6.473 1.00 0.00 C ATOM 814 NZ LYS A 52 12.434 -4.209 -7.580 1.00 0.00 N ATOM 0 H LYS A 52 6.904 -4.414 -6.847 1.00 0.00 H new ATOM 0 HA LYS A 52 8.393 -2.688 -5.316 1.00 0.00 H new ATOM 0 HB2 LYS A 52 8.925 -4.195 -7.883 1.00 0.00 H new ATOM 0 HB3 LYS A 52 10.169 -3.176 -7.187 1.00 0.00 H new ATOM 0 HG2 LYS A 52 10.042 -4.471 -5.069 1.00 0.00 H new ATOM 0 HG3 LYS A 52 8.802 -5.492 -5.769 1.00 0.00 H new ATOM 0 HD2 LYS A 52 10.738 -6.753 -6.131 1.00 0.00 H new ATOM 0 HD3 LYS A 52 10.533 -5.942 -7.671 1.00 0.00 H new ATOM 0 HE2 LYS A 52 12.201 -4.636 -5.519 1.00 0.00 H new ATOM 0 HE3 LYS A 52 12.886 -5.947 -6.458 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 13.314 -4.496 -8.054 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 11.652 -4.217 -8.266 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 12.546 -3.250 -7.194 1.00 0.00 H new ATOM 828 N HIS A 53 7.840 -1.458 -8.339 1.00 0.00 N ATOM 829 CA HIS A 53 7.840 -0.225 -9.119 1.00 0.00 C ATOM 830 C HIS A 53 7.018 0.857 -8.426 1.00 0.00 C ATOM 831 O HIS A 53 7.465 1.995 -8.285 1.00 0.00 O ATOM 832 CB HIS A 53 7.287 -0.484 -10.520 1.00 0.00 C ATOM 833 CG HIS A 53 8.332 -0.903 -11.509 1.00 0.00 C ATOM 834 ND1 HIS A 53 8.382 -0.422 -12.800 1.00 0.00 N ATOM 835 CD2 HIS A 53 9.371 -1.762 -11.388 1.00 0.00 C ATOM 836 CE1 HIS A 53 9.406 -0.968 -13.431 1.00 0.00 C ATOM 837 NE2 HIS A 53 10.022 -1.785 -12.597 1.00 0.00 N ATOM 0 H HIS A 53 7.492 -2.275 -8.841 1.00 0.00 H new ATOM 0 HA HIS A 53 8.869 0.124 -9.202 1.00 0.00 H new ATOM 0 HB2 HIS A 53 6.522 -1.258 -10.462 1.00 0.00 H new ATOM 0 HB3 HIS A 53 6.798 0.421 -10.882 1.00 0.00 H new ATOM 0 HD2 HIS A 53 9.638 -2.324 -10.505 1.00 0.00 H new ATOM 0 HE1 HIS A 53 9.691 -0.778 -14.455 1.00 0.00 H new ATOM 0 HE2 HIS A 53 10.848 -2.343 -12.815 1.00 0.00 H new ATOM 846 N TRP A 54 5.815 0.494 -7.997 1.00 0.00 N ATOM 847 CA TRP A 54 4.929 1.434 -7.319 1.00 0.00 C ATOM 848 C TRP A 54 5.627 2.074 -6.124 1.00 0.00 C ATOM 849 O TRP A 54 5.496 3.275 -5.886 1.00 0.00 O ATOM 850 CB TRP A 54 3.653 0.726 -6.862 1.00 0.00 C ATOM 851 CG TRP A 54 2.751 1.599 -6.043 1.00 0.00 C ATOM 852 CD1 TRP A 54 1.681 2.321 -6.491 1.00 0.00 C ATOM 853 CD2 TRP A 54 2.841 1.843 -4.635 1.00 0.00 C ATOM 854 NE1 TRP A 54 1.101 2.998 -5.446 1.00 0.00 N ATOM 855 CE2 TRP A 54 1.793 2.721 -4.296 1.00 0.00 C ATOM 856 CE3 TRP A 54 3.703 1.403 -3.627 1.00 0.00 C ATOM 857 CZ2 TRP A 54 1.587 3.167 -2.994 1.00 0.00 C ATOM 858 CZ3 TRP A 54 3.498 1.847 -2.334 1.00 0.00 C ATOM 859 CH2 TRP A 54 2.447 2.721 -2.027 1.00 0.00 C ATOM 0 H TRP A 54 5.430 -0.444 -8.106 1.00 0.00 H new ATOM 0 HA TRP A 54 4.665 2.221 -8.026 1.00 0.00 H new ATOM 0 HB2 TRP A 54 3.108 0.373 -7.738 1.00 0.00 H new ATOM 0 HB3 TRP A 54 3.923 -0.154 -6.278 1.00 0.00 H new ATOM 0 HD1 TRP A 54 1.341 2.354 -7.516 1.00 0.00 H new ATOM 0 HE1 TRP A 54 0.287 3.608 -5.515 1.00 0.00 H new ATOM 0 HE3 TRP A 54 4.515 0.728 -3.854 1.00 0.00 H new ATOM 0 HZ2 TRP A 54 0.778 3.841 -2.755 1.00 0.00 H new ATOM 0 HZ3 TRP A 54 4.159 1.515 -1.547 1.00 0.00 H new ATOM 0 HH2 TRP A 54 2.313 3.049 -1.007 1.00 0.00 H new ATOM 870 N PHE A 55 6.368 1.265 -5.374 1.00 0.00 N ATOM 871 CA PHE A 55 7.086 1.753 -4.202 1.00 0.00 C ATOM 872 C PHE A 55 8.236 2.669 -4.611 1.00 0.00 C ATOM 873 O PHE A 55 8.468 3.706 -3.990 1.00 0.00 O ATOM 874 CB PHE A 55 7.622 0.578 -3.381 1.00 0.00 C ATOM 875 CG PHE A 55 6.658 0.086 -2.339 1.00 0.00 C ATOM 876 CD1 PHE A 55 5.729 -0.896 -2.645 1.00 0.00 C ATOM 877 CD2 PHE A 55 6.682 0.604 -1.055 1.00 0.00 C ATOM 878 CE1 PHE A 55 4.840 -1.350 -1.689 1.00 0.00 C ATOM 879 CE2 PHE A 55 5.796 0.153 -0.094 1.00 0.00 C ATOM 880 CZ PHE A 55 4.875 -0.825 -0.411 1.00 0.00 C ATOM 0 H PHE A 55 6.487 0.269 -5.557 1.00 0.00 H new ATOM 0 HA PHE A 55 6.388 2.326 -3.591 1.00 0.00 H new ATOM 0 HB2 PHE A 55 7.867 -0.243 -4.054 1.00 0.00 H new ATOM 0 HB3 PHE A 55 8.549 0.879 -2.894 1.00 0.00 H new ATOM 0 HD1 PHE A 55 5.699 -1.311 -3.642 1.00 0.00 H new ATOM 0 HD2 PHE A 55 7.401 1.369 -0.801 1.00 0.00 H new ATOM 0 HE1 PHE A 55 4.119 -2.114 -1.940 1.00 0.00 H new ATOM 0 HE2 PHE A 55 5.825 0.566 0.904 1.00 0.00 H new ATOM 0 HZ PHE A 55 4.183 -1.179 0.338 1.00 0.00 H new ATOM 890 N ARG A 56 8.953 2.277 -5.659 1.00 0.00 N ATOM 891 CA ARG A 56 10.080 3.061 -6.151 1.00 0.00 C ATOM 892 C ARG A 56 9.609 4.404 -6.701 1.00 0.00 C ATOM 893 O ARG A 56 10.014 5.460 -6.217 1.00 0.00 O ATOM 894 CB ARG A 56 10.831 2.288 -7.236 1.00 0.00 C ATOM 895 CG ARG A 56 12.281 2.716 -7.395 1.00 0.00 C ATOM 896 CD ARG A 56 12.407 3.931 -8.301 1.00 0.00 C ATOM 897 NE ARG A 56 12.302 3.574 -9.713 1.00 0.00 N ATOM 898 CZ ARG A 56 13.232 2.888 -10.369 1.00 0.00 C ATOM 899 NH1 ARG A 56 14.330 2.487 -9.742 1.00 0.00 N ATOM 900 NH2 ARG A 56 13.065 2.602 -11.654 1.00 0.00 N ATOM 0 H ARG A 56 8.774 1.421 -6.184 1.00 0.00 H new ATOM 0 HA ARG A 56 10.754 3.247 -5.315 1.00 0.00 H new ATOM 0 HB2 ARG A 56 10.799 1.224 -7.001 1.00 0.00 H new ATOM 0 HB3 ARG A 56 10.316 2.420 -8.187 1.00 0.00 H new ATOM 0 HG2 ARG A 56 12.703 2.945 -6.417 1.00 0.00 H new ATOM 0 HG3 ARG A 56 12.862 1.891 -7.808 1.00 0.00 H new ATOM 0 HD2 ARG A 56 11.629 4.652 -8.051 1.00 0.00 H new ATOM 0 HD3 ARG A 56 13.364 4.420 -8.121 1.00 0.00 H new ATOM 0 HE ARG A 56 11.469 3.867 -10.224 1.00 0.00 H new ATOM 0 HH11 ARG A 56 14.462 2.705 -8.754 1.00 0.00 H new ATOM 0 HH12 ARG A 56 15.043 1.961 -10.248 1.00 0.00 H new ATOM 0 HH21 ARG A 56 12.222 2.909 -12.139 1.00 0.00 H new ATOM 0 HH22 ARG A 56 13.780 2.075 -12.156 1.00 0.00 H new ATOM 914 N ASN A 57 8.751 4.354 -7.715 1.00 0.00 N ATOM 915 CA ASN A 57 8.226 5.567 -8.332 1.00 0.00 C ATOM 916 C ASN A 57 7.806 6.579 -7.270 1.00 0.00 C ATOM 917 O ASN A 57 8.141 7.761 -7.354 1.00 0.00 O ATOM 918 CB ASN A 57 7.036 5.232 -9.233 1.00 0.00 C ATOM 919 CG ASN A 57 6.158 6.439 -9.504 1.00 0.00 C ATOM 920 OD1 ASN A 57 6.386 7.185 -10.456 1.00 0.00 O ATOM 921 ND2 ASN A 57 5.148 6.635 -8.665 1.00 0.00 N ATOM 0 H ASN A 57 8.405 3.487 -8.127 1.00 0.00 H new ATOM 0 HA ASN A 57 9.017 6.009 -8.937 1.00 0.00 H new ATOM 0 HB2 ASN A 57 7.401 4.832 -10.179 1.00 0.00 H new ATOM 0 HB3 ASN A 57 6.439 4.449 -8.765 1.00 0.00 H new ATOM 0 HD21 ASN A 57 4.523 7.430 -8.796 1.00 0.00 H new ATOM 0 HD22 ASN A 57 4.997 5.990 -7.889 1.00 0.00 H new ATOM 928 N THR A 58 7.068 6.107 -6.269 1.00 0.00 N ATOM 929 CA THR A 58 6.601 6.969 -5.191 1.00 0.00 C ATOM 930 C THR A 58 7.718 7.257 -4.194 1.00 0.00 C ATOM 931 O THR A 58 8.163 8.397 -4.057 1.00 0.00 O ATOM 932 CB THR A 58 5.411 6.339 -4.444 1.00 0.00 C ATOM 933 OG1 THR A 58 4.368 6.013 -5.370 1.00 0.00 O ATOM 934 CG2 THR A 58 4.875 7.288 -3.382 1.00 0.00 C ATOM 0 H THR A 58 6.781 5.132 -6.183 1.00 0.00 H new ATOM 0 HA THR A 58 6.278 7.903 -5.650 1.00 0.00 H new ATOM 0 HB THR A 58 5.758 5.429 -3.954 1.00 0.00 H new ATOM 0 HG1 THR A 58 4.508 5.106 -5.715 1.00 0.00 H new ATOM 0 HG21 THR A 58 4.035 6.821 -2.868 1.00 0.00 H new ATOM 0 HG22 THR A 58 5.663 7.511 -2.662 1.00 0.00 H new ATOM 0 HG23 THR A 58 4.543 8.212 -3.854 1.00 0.00 H new ATOM 942 N LEU A 59 8.167 6.217 -3.500 1.00 0.00 N ATOM 943 CA LEU A 59 9.234 6.358 -2.515 1.00 0.00 C ATOM 944 C LEU A 59 10.359 7.236 -3.052 1.00 0.00 C ATOM 945 O LEU A 59 10.607 8.328 -2.541 1.00 0.00 O ATOM 946 CB LEU A 59 9.783 4.984 -2.129 1.00 0.00 C ATOM 947 CG LEU A 59 10.770 4.959 -0.961 1.00 0.00 C ATOM 948 CD1 LEU A 59 10.690 3.632 -0.223 1.00 0.00 C ATOM 949 CD2 LEU A 59 12.187 5.213 -1.454 1.00 0.00 C ATOM 0 H LEU A 59 7.809 5.267 -3.601 1.00 0.00 H new ATOM 0 HA LEU A 59 8.816 6.837 -1.630 1.00 0.00 H new ATOM 0 HB2 LEU A 59 8.942 4.335 -1.882 1.00 0.00 H new ATOM 0 HB3 LEU A 59 10.273 4.552 -3.002 1.00 0.00 H new ATOM 0 HG LEU A 59 10.501 5.754 -0.266 1.00 0.00 H new ATOM 0 HD11 LEU A 59 11.399 3.633 0.605 1.00 0.00 H new ATOM 0 HD12 LEU A 59 9.681 3.491 0.164 1.00 0.00 H new ATOM 0 HD13 LEU A 59 10.932 2.820 -0.908 1.00 0.00 H new ATOM 0 HD21 LEU A 59 12.875 5.192 -0.609 1.00 0.00 H new ATOM 0 HD22 LEU A 59 12.467 4.440 -2.170 1.00 0.00 H new ATOM 0 HD23 LEU A 59 12.235 6.189 -1.936 1.00 0.00 H new