USER MOD reduce.3.24.130724 H: found=0, std=0, add=451, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 443 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 THR OG1 : rot 106:sc= 0.99 USER MOD Set 1.2: A 33 CYS SG : rot 176:sc= 0.862 USER MOD Set 1.3: A 35 HIS : no HD1:sc= -0.621 X(o=-2.7,f=-2.6) USER MOD Set 1.4: A 52 CYS SG : rot 22:sc= -2.21! USER MOD Set 1.5: A 55 CYS SG : rot -56:sc= -1.32 USER MOD Set 1.6: A 57 GLN : amide:sc= -0.415 X(o=-2.7,f=-2.6) USER MOD Set 2.1: A 18 CYS SG : rot 41:sc= 1.95 USER MOD Set 2.2: A 21 CYS SG : rot -50:sc= -0.458 USER MOD Set 2.3: A 38 CYS SG : rot 89:sc= -0.282 USER MOD Set 2.4: A 41 CYS SG : rot 159:sc= -0.231 USER MOD Single : A 23 GLN : amide:sc= -2.54! K(o=-2.5!,f=-3.1) USER MOD Single : A 26 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 27 ASN : amide:sc= -0.122 X(o=-0.12,f=-0.56) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 TYR OH : rot 180:sc= -0.0278 USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD Single : A 45 HIS : no HE2:sc= -6.44! C(o=-6.4!,f=-7.1!) USER MOD Single : A 49 THR OG1 : rot 180:sc= 0.0592 USER MOD Single : A 53 TYR OH : rot 180:sc= 0 USER MOD Single : A 59 THR OG1 : rot 180:sc= 0 USER MOD Single : A 64 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 67 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 70 MET CE :methyl -131:sc= -0.894 (180deg=-4.17!) USER MOD ----------------------------------------------------------------- ATOM 144 N ILE A 14 -1.961 -11.742 4.283 1.00 0.00 N ATOM 145 CA ILE A 14 -2.263 -10.323 4.141 1.00 0.00 C ATOM 146 C ILE A 14 -2.924 -9.772 5.400 1.00 0.00 C ATOM 147 O ILE A 14 -3.823 -10.384 5.977 1.00 0.00 O ATOM 148 CB ILE A 14 -3.185 -10.061 2.935 1.00 0.00 C ATOM 149 CG1 ILE A 14 -2.503 -10.501 1.638 1.00 0.00 C ATOM 150 CG2 ILE A 14 -3.565 -8.590 2.867 1.00 0.00 C ATOM 151 CD1 ILE A 14 -3.436 -10.543 0.448 1.00 0.00 C ATOM 0 HA ILE A 14 -1.313 -9.814 3.980 1.00 0.00 H new ATOM 0 HB ILE A 14 -4.096 -10.646 3.061 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -1.680 -9.820 1.420 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -2.068 -11.490 1.783 1.00 0.00 H new ATOM 0 HG21 ILE A 14 -4.216 -8.422 2.009 1.00 0.00 H new ATOM 0 HG22 ILE A 14 -4.087 -8.307 3.781 1.00 0.00 H new ATOM 0 HG23 ILE A 14 -2.664 -7.986 2.762 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -2.884 -10.863 -0.436 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -4.245 -11.246 0.645 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -3.852 -9.550 0.276 1.00 0.00 H new ATOM 163 N PRO A 15 -2.470 -8.589 5.837 1.00 0.00 N ATOM 164 CA PRO A 15 -3.004 -7.928 7.032 1.00 0.00 C ATOM 165 C PRO A 15 -4.425 -7.417 6.825 1.00 0.00 C ATOM 166 O PRO A 15 -4.870 -7.231 5.692 1.00 0.00 O ATOM 167 CB PRO A 15 -2.042 -6.758 7.251 1.00 0.00 C ATOM 168 CG PRO A 15 -1.475 -6.476 5.902 1.00 0.00 C ATOM 169 CD PRO A 15 -1.400 -7.803 5.199 1.00 0.00 C ATOM 0 HA PRO A 15 -3.067 -8.610 7.880 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -2.562 -5.888 7.652 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -1.259 -7.017 7.963 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -2.106 -5.778 5.352 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -0.488 -6.020 5.981 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -1.563 -7.699 4.126 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -0.425 -8.272 5.329 1.00 0.00 H new ATOM 177 N PHE A 16 -5.135 -7.191 7.926 1.00 0.00 N ATOM 178 CA PHE A 16 -6.507 -6.701 7.864 1.00 0.00 C ATOM 179 C PHE A 16 -6.584 -5.242 8.303 1.00 0.00 C ATOM 180 O PHE A 16 -7.347 -4.454 7.744 1.00 0.00 O ATOM 181 CB PHE A 16 -7.417 -7.559 8.746 1.00 0.00 C ATOM 182 CG PHE A 16 -8.848 -7.577 8.291 1.00 0.00 C ATOM 183 CD1 PHE A 16 -9.733 -6.595 8.706 1.00 0.00 C ATOM 184 CD2 PHE A 16 -9.309 -8.577 7.450 1.00 0.00 C ATOM 185 CE1 PHE A 16 -11.051 -6.608 8.289 1.00 0.00 C ATOM 186 CE2 PHE A 16 -10.626 -8.595 7.029 1.00 0.00 C ATOM 187 CZ PHE A 16 -11.498 -7.611 7.451 1.00 0.00 C ATOM 0 H PHE A 16 -4.783 -7.339 8.872 1.00 0.00 H new ATOM 0 HA PHE A 16 -6.844 -6.769 6.830 1.00 0.00 H new ATOM 0 HB2 PHE A 16 -7.036 -8.580 8.762 1.00 0.00 H new ATOM 0 HB3 PHE A 16 -7.374 -7.187 9.769 1.00 0.00 H new ATOM 0 HD1 PHE A 16 -9.389 -5.810 9.363 1.00 0.00 H new ATOM 0 HD2 PHE A 16 -8.632 -9.351 7.120 1.00 0.00 H new ATOM 0 HE1 PHE A 16 -11.730 -5.835 8.618 1.00 0.00 H new ATOM 0 HE2 PHE A 16 -10.972 -9.378 6.371 1.00 0.00 H new ATOM 0 HZ PHE A 16 -12.528 -7.626 7.126 1.00 0.00 H new ATOM 197 N ARG A 17 -5.788 -4.890 9.307 1.00 0.00 N ATOM 198 CA ARG A 17 -5.767 -3.526 9.823 1.00 0.00 C ATOM 199 C ARG A 17 -4.333 -3.034 9.999 1.00 0.00 C ATOM 200 O ARG A 17 -3.392 -3.827 10.025 1.00 0.00 O ATOM 201 CB ARG A 17 -6.511 -3.451 11.157 1.00 0.00 C ATOM 202 CG ARG A 17 -5.701 -3.966 12.336 1.00 0.00 C ATOM 203 CD ARG A 17 -6.240 -3.437 13.656 1.00 0.00 C ATOM 204 NE ARG A 17 -7.237 -4.331 14.238 1.00 0.00 N ATOM 205 CZ ARG A 17 -8.187 -3.927 15.074 1.00 0.00 C ATOM 206 NH1 ARG A 17 -8.270 -2.651 15.422 1.00 0.00 N ATOM 207 NH2 ARG A 17 -9.058 -4.801 15.562 1.00 0.00 N ATOM 0 H ARG A 17 -5.149 -5.530 9.779 1.00 0.00 H new ATOM 0 HA ARG A 17 -6.268 -2.882 9.100 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -6.796 -2.416 11.347 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -7.434 -4.027 11.082 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -5.721 -5.056 12.344 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -4.659 -3.667 12.221 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -5.416 -3.307 14.358 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -6.683 -2.454 13.499 1.00 0.00 H new ATOM 0 HE ARG A 17 -7.202 -5.320 13.989 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -7.603 -1.976 15.048 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -9.001 -2.344 16.064 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -8.998 -5.784 15.295 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -9.787 -4.490 16.204 1.00 0.00 H new ATOM 221 N CYS A 18 -4.175 -1.720 10.120 1.00 0.00 N ATOM 222 CA CYS A 18 -2.857 -1.121 10.293 1.00 0.00 C ATOM 223 C CYS A 18 -2.170 -1.668 11.541 1.00 0.00 C ATOM 224 O CYS A 18 -2.818 -2.236 12.421 1.00 0.00 O ATOM 225 CB CYS A 18 -2.974 0.402 10.388 1.00 0.00 C ATOM 226 SG CYS A 18 -1.389 1.253 10.671 1.00 0.00 S ATOM 0 H CYS A 18 -4.944 -1.050 10.101 1.00 0.00 H new ATOM 0 HA CYS A 18 -2.252 -1.379 9.424 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -3.418 0.780 9.467 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -3.659 0.653 11.198 1.00 0.00 H new ATOM 0 HG CYS A 18 -0.463 0.698 9.947 1.00 0.00 H new ATOM 231 N PHE A 19 -0.855 -1.493 11.611 1.00 0.00 N ATOM 232 CA PHE A 19 -0.079 -1.969 12.750 1.00 0.00 C ATOM 233 C PHE A 19 0.470 -0.799 13.562 1.00 0.00 C ATOM 234 O PHE A 19 0.651 -0.903 14.775 1.00 0.00 O ATOM 235 CB PHE A 19 1.071 -2.860 12.275 1.00 0.00 C ATOM 236 CG PHE A 19 1.593 -2.490 10.916 1.00 0.00 C ATOM 237 CD1 PHE A 19 0.908 -2.864 9.771 1.00 0.00 C ATOM 238 CD2 PHE A 19 2.769 -1.769 10.784 1.00 0.00 C ATOM 239 CE1 PHE A 19 1.386 -2.525 8.519 1.00 0.00 C ATOM 240 CE2 PHE A 19 3.251 -1.427 9.535 1.00 0.00 C ATOM 241 CZ PHE A 19 2.559 -1.807 8.401 1.00 0.00 C ATOM 0 H PHE A 19 -0.304 -1.025 10.892 1.00 0.00 H new ATOM 0 HA PHE A 19 -0.741 -2.553 13.390 1.00 0.00 H new ATOM 0 HB2 PHE A 19 1.886 -2.803 12.996 1.00 0.00 H new ATOM 0 HB3 PHE A 19 0.734 -3.896 12.256 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -0.010 -3.427 9.858 1.00 0.00 H new ATOM 0 HD2 PHE A 19 3.315 -1.471 11.667 1.00 0.00 H new ATOM 0 HE1 PHE A 19 0.842 -2.822 7.634 1.00 0.00 H new ATOM 0 HE2 PHE A 19 4.168 -0.863 9.445 1.00 0.00 H new ATOM 0 HZ PHE A 19 2.935 -1.543 7.424 1.00 0.00 H new ATOM 251 N ILE A 20 0.734 0.312 12.882 1.00 0.00 N ATOM 252 CA ILE A 20 1.262 1.501 13.539 1.00 0.00 C ATOM 253 C ILE A 20 0.245 2.090 14.510 1.00 0.00 C ATOM 254 O ILE A 20 0.603 2.572 15.585 1.00 0.00 O ATOM 255 CB ILE A 20 1.662 2.579 12.515 1.00 0.00 C ATOM 256 CG1 ILE A 20 2.774 2.058 11.601 1.00 0.00 C ATOM 257 CG2 ILE A 20 2.105 3.848 13.227 1.00 0.00 C ATOM 258 CD1 ILE A 20 2.869 2.796 10.284 1.00 0.00 C ATOM 0 H ILE A 20 0.591 0.413 11.877 1.00 0.00 H new ATOM 0 HA ILE A 20 2.149 1.189 14.091 1.00 0.00 H new ATOM 0 HB ILE A 20 0.793 2.815 11.901 1.00 0.00 H new ATOM 0 HG12 ILE A 20 3.728 2.137 12.122 1.00 0.00 H new ATOM 0 HG13 ILE A 20 2.605 0.999 11.404 1.00 0.00 H new ATOM 0 HG21 ILE A 20 2.385 4.600 12.489 1.00 0.00 H new ATOM 0 HG22 ILE A 20 1.286 4.226 13.839 1.00 0.00 H new ATOM 0 HG23 ILE A 20 2.962 3.628 13.863 1.00 0.00 H new ATOM 0 HD11 ILE A 20 3.678 2.374 9.688 1.00 0.00 H new ATOM 0 HD12 ILE A 20 1.928 2.696 9.742 1.00 0.00 H new ATOM 0 HD13 ILE A 20 3.069 3.851 10.472 1.00 0.00 H new ATOM 270 N CYS A 21 -1.026 2.047 14.125 1.00 0.00 N ATOM 271 CA CYS A 21 -2.097 2.575 14.960 1.00 0.00 C ATOM 272 C CYS A 21 -3.049 1.464 15.392 1.00 0.00 C ATOM 273 O CYS A 21 -3.861 1.645 16.299 1.00 0.00 O ATOM 274 CB CYS A 21 -2.870 3.661 14.209 1.00 0.00 C ATOM 275 SG CYS A 21 -3.495 3.137 12.580 1.00 0.00 S ATOM 0 H CYS A 21 -1.339 1.651 13.239 1.00 0.00 H new ATOM 0 HA CYS A 21 -1.647 3.010 15.852 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -3.711 3.983 14.823 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -2.222 4.527 14.076 1.00 0.00 H new ATOM 0 HG CYS A 21 -2.528 2.600 11.897 1.00 0.00 H new ATOM 280 N ARG A 22 -2.943 0.313 14.734 1.00 0.00 N ATOM 281 CA ARG A 22 -3.795 -0.828 15.049 1.00 0.00 C ATOM 282 C ARG A 22 -5.261 -0.503 14.779 1.00 0.00 C ATOM 283 O ARG A 22 -6.148 -0.939 15.511 1.00 0.00 O ATOM 284 CB ARG A 22 -3.614 -1.239 16.511 1.00 0.00 C ATOM 285 CG ARG A 22 -2.172 -1.543 16.884 1.00 0.00 C ATOM 286 CD ARG A 22 -1.703 -2.854 16.272 1.00 0.00 C ATOM 287 NE ARG A 22 -2.209 -4.012 17.006 1.00 0.00 N ATOM 288 CZ ARG A 22 -1.651 -5.216 16.952 1.00 0.00 C ATOM 289 NH1 ARG A 22 -0.575 -5.420 16.204 1.00 0.00 N ATOM 290 NH2 ARG A 22 -2.169 -6.220 17.648 1.00 0.00 N ATOM 0 H ARG A 22 -2.276 0.146 13.980 1.00 0.00 H new ATOM 0 HA ARG A 22 -3.500 -1.658 14.406 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -3.986 -0.440 17.153 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -4.225 -2.119 16.711 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -1.528 -0.731 16.545 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -2.078 -1.592 17.969 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -2.034 -2.909 15.235 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -0.613 -2.880 16.261 1.00 0.00 H new ATOM 0 HE ARG A 22 -3.035 -3.889 17.591 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -0.173 -4.651 15.668 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -0.149 -6.346 16.165 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -2.996 -6.067 18.225 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -1.740 -7.144 17.606 1.00 0.00 H new ATOM 304 N GLN A 23 -5.506 0.267 13.723 1.00 0.00 N ATOM 305 CA GLN A 23 -6.864 0.651 13.357 1.00 0.00 C ATOM 306 C GLN A 23 -7.176 0.248 11.920 1.00 0.00 C ATOM 307 O GLN A 23 -6.289 -0.171 11.176 1.00 0.00 O ATOM 308 CB GLN A 23 -7.054 2.159 13.529 1.00 0.00 C ATOM 309 CG GLN A 23 -6.091 2.784 14.526 1.00 0.00 C ATOM 310 CD GLN A 23 -6.545 2.614 15.962 1.00 0.00 C ATOM 311 OE1 GLN A 23 -7.610 2.054 16.227 1.00 0.00 O ATOM 312 NE2 GLN A 23 -5.738 3.097 16.900 1.00 0.00 N ATOM 0 H GLN A 23 -4.782 0.637 13.107 1.00 0.00 H new ATOM 0 HA GLN A 23 -7.553 0.127 14.019 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -6.929 2.645 12.562 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -8.076 2.353 13.853 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -5.106 2.334 14.405 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -5.985 3.846 14.306 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -4.865 3.554 16.636 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -5.991 3.011 17.884 1.00 0.00 H new ATOM 321 N ALA A 24 -8.441 0.378 11.535 1.00 0.00 N ATOM 322 CA ALA A 24 -8.869 0.029 10.186 1.00 0.00 C ATOM 323 C ALA A 24 -7.996 0.713 9.139 1.00 0.00 C ATOM 324 O ALA A 24 -7.832 1.933 9.154 1.00 0.00 O ATOM 325 CB ALA A 24 -10.330 0.402 9.983 1.00 0.00 C ATOM 0 H ALA A 24 -9.188 0.723 12.138 1.00 0.00 H new ATOM 0 HA ALA A 24 -8.760 -1.049 10.064 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -10.636 0.136 8.971 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -10.946 -0.137 10.702 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -10.455 1.475 10.130 1.00 0.00 H new ATOM 331 N PHE A 25 -7.438 -0.081 8.231 1.00 0.00 N ATOM 332 CA PHE A 25 -6.580 0.447 7.177 1.00 0.00 C ATOM 333 C PHE A 25 -7.231 1.648 6.497 1.00 0.00 C ATOM 334 O PHE A 25 -8.192 1.500 5.742 1.00 0.00 O ATOM 335 CB PHE A 25 -6.279 -0.639 6.143 1.00 0.00 C ATOM 336 CG PHE A 25 -5.058 -1.453 6.466 1.00 0.00 C ATOM 337 CD1 PHE A 25 -3.878 -0.835 6.846 1.00 0.00 C ATOM 338 CD2 PHE A 25 -5.092 -2.836 6.389 1.00 0.00 C ATOM 339 CE1 PHE A 25 -2.753 -1.581 7.144 1.00 0.00 C ATOM 340 CE2 PHE A 25 -3.971 -3.587 6.687 1.00 0.00 C ATOM 341 CZ PHE A 25 -2.800 -2.959 7.063 1.00 0.00 C ATOM 0 H PHE A 25 -7.565 -1.093 8.204 1.00 0.00 H new ATOM 0 HA PHE A 25 -5.645 0.773 7.633 1.00 0.00 H new ATOM 0 HB2 PHE A 25 -7.139 -1.304 6.066 1.00 0.00 H new ATOM 0 HB3 PHE A 25 -6.147 -0.173 5.166 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -3.836 0.242 6.910 1.00 0.00 H new ATOM 0 HD2 PHE A 25 -6.004 -3.332 6.093 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -1.839 -1.087 7.440 1.00 0.00 H new ATOM 0 HE2 PHE A 25 -4.011 -4.665 6.626 1.00 0.00 H new ATOM 0 HZ PHE A 25 -1.922 -3.545 7.293 1.00 0.00 H new ATOM 351 N GLN A 26 -6.701 2.835 6.770 1.00 0.00 N ATOM 352 CA GLN A 26 -7.231 4.061 6.186 1.00 0.00 C ATOM 353 C GLN A 26 -6.296 4.600 5.108 1.00 0.00 C ATOM 354 O GLN A 26 -5.222 5.120 5.408 1.00 0.00 O ATOM 355 CB GLN A 26 -7.442 5.119 7.270 1.00 0.00 C ATOM 356 CG GLN A 26 -8.570 4.787 8.233 1.00 0.00 C ATOM 357 CD GLN A 26 -9.140 6.018 8.910 1.00 0.00 C ATOM 358 OE1 GLN A 26 -8.549 6.555 9.848 1.00 0.00 O ATOM 359 NE2 GLN A 26 -10.295 6.473 8.438 1.00 0.00 N ATOM 0 H GLN A 26 -5.905 2.974 7.392 1.00 0.00 H new ATOM 0 HA GLN A 26 -8.191 3.827 5.725 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -6.517 5.238 7.834 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -7.651 6.077 6.795 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -9.365 4.273 7.692 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -8.203 4.096 8.992 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -10.751 5.997 7.659 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -10.727 7.298 8.854 1.00 0.00 H new ATOM 368 N ASN A 27 -6.711 4.470 3.852 1.00 0.00 N ATOM 369 CA ASN A 27 -5.909 4.943 2.729 1.00 0.00 C ATOM 370 C ASN A 27 -4.522 4.307 2.746 1.00 0.00 C ATOM 371 O ASN A 27 -3.499 4.990 2.697 1.00 0.00 O ATOM 372 CB ASN A 27 -5.785 6.467 2.771 1.00 0.00 C ATOM 373 CG ASN A 27 -7.064 7.139 3.231 1.00 0.00 C ATOM 374 OD1 ASN A 27 -8.164 6.686 2.917 1.00 0.00 O ATOM 375 ND2 ASN A 27 -6.924 8.226 3.981 1.00 0.00 N ATOM 0 H ASN A 27 -7.598 4.041 3.586 1.00 0.00 H new ATOM 0 HA ASN A 27 -6.411 4.652 1.807 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -4.971 6.744 3.441 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -5.521 6.835 1.779 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -7.749 8.721 4.321 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -5.992 8.566 4.217 1.00 0.00 H new ATOM 382 N PRO A 28 -4.485 2.968 2.815 1.00 0.00 N ATOM 383 CA PRO A 28 -3.230 2.211 2.839 1.00 0.00 C ATOM 384 C PRO A 28 -2.499 2.260 1.502 1.00 0.00 C ATOM 385 O PRO A 28 -3.124 2.338 0.444 1.00 0.00 O ATOM 386 CB PRO A 28 -3.684 0.782 3.149 1.00 0.00 C ATOM 387 CG PRO A 28 -5.090 0.718 2.663 1.00 0.00 C ATOM 388 CD PRO A 28 -5.666 2.091 2.876 1.00 0.00 C ATOM 0 HA PRO A 28 -2.523 2.615 3.564 1.00 0.00 H new ATOM 0 HB2 PRO A 28 -3.056 0.049 2.643 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -3.624 0.570 4.217 1.00 0.00 H new ATOM 0 HG2 PRO A 28 -5.126 0.439 1.610 1.00 0.00 H new ATOM 0 HG3 PRO A 28 -5.659 -0.033 3.212 1.00 0.00 H new ATOM 0 HD2 PRO A 28 -6.395 2.345 2.107 1.00 0.00 H new ATOM 0 HD3 PRO A 28 -6.175 2.169 3.836 1.00 0.00 H new ATOM 396 N VAL A 29 -1.172 2.212 1.556 1.00 0.00 N ATOM 397 CA VAL A 29 -0.355 2.249 0.349 1.00 0.00 C ATOM 398 C VAL A 29 0.672 1.123 0.346 1.00 0.00 C ATOM 399 O VAL A 29 1.269 0.809 1.376 1.00 0.00 O ATOM 400 CB VAL A 29 0.376 3.597 0.206 1.00 0.00 C ATOM 401 CG1 VAL A 29 -0.620 4.724 -0.017 1.00 0.00 C ATOM 402 CG2 VAL A 29 1.235 3.868 1.432 1.00 0.00 C ATOM 0 H VAL A 29 -0.639 2.147 2.423 1.00 0.00 H new ATOM 0 HA VAL A 29 -1.032 2.121 -0.495 1.00 0.00 H new ATOM 0 HB VAL A 29 1.030 3.546 -0.664 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -0.085 5.668 -0.116 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -1.189 4.532 -0.927 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -1.302 4.780 0.832 1.00 0.00 H new ATOM 0 HG21 VAL A 29 1.745 4.824 1.315 1.00 0.00 H new ATOM 0 HG22 VAL A 29 0.603 3.900 2.319 1.00 0.00 H new ATOM 0 HG23 VAL A 29 1.974 3.074 1.541 1.00 0.00 H new ATOM 412 N VAL A 30 0.875 0.517 -0.820 1.00 0.00 N ATOM 413 CA VAL A 30 1.832 -0.574 -0.959 1.00 0.00 C ATOM 414 C VAL A 30 3.229 -0.044 -1.267 1.00 0.00 C ATOM 415 O VAL A 30 3.415 0.747 -2.192 1.00 0.00 O ATOM 416 CB VAL A 30 1.410 -1.553 -2.070 1.00 0.00 C ATOM 417 CG1 VAL A 30 1.567 -0.908 -3.438 1.00 0.00 C ATOM 418 CG2 VAL A 30 2.219 -2.839 -1.981 1.00 0.00 C ATOM 0 H VAL A 30 0.389 0.764 -1.682 1.00 0.00 H new ATOM 0 HA VAL A 30 1.849 -1.103 -0.006 1.00 0.00 H new ATOM 0 HB VAL A 30 0.358 -1.802 -1.931 1.00 0.00 H new ATOM 0 HG11 VAL A 30 1.264 -1.615 -4.210 1.00 0.00 H new ATOM 0 HG12 VAL A 30 0.940 -0.018 -3.495 1.00 0.00 H new ATOM 0 HG13 VAL A 30 2.609 -0.628 -3.591 1.00 0.00 H new ATOM 0 HG21 VAL A 30 1.908 -3.520 -2.773 1.00 0.00 H new ATOM 0 HG22 VAL A 30 3.279 -2.611 -2.094 1.00 0.00 H new ATOM 0 HG23 VAL A 30 2.050 -3.309 -1.012 1.00 0.00 H new ATOM 428 N THR A 31 4.209 -0.486 -0.485 1.00 0.00 N ATOM 429 CA THR A 31 5.589 -0.057 -0.674 1.00 0.00 C ATOM 430 C THR A 31 6.405 -1.127 -1.389 1.00 0.00 C ATOM 431 O THR A 31 5.899 -2.207 -1.696 1.00 0.00 O ATOM 432 CB THR A 31 6.263 0.273 0.671 1.00 0.00 C ATOM 433 OG1 THR A 31 5.890 -0.696 1.657 1.00 0.00 O ATOM 434 CG2 THR A 31 5.870 1.664 1.147 1.00 0.00 C ATOM 0 H THR A 31 4.072 -1.141 0.285 1.00 0.00 H new ATOM 0 HA THR A 31 5.559 0.843 -1.288 1.00 0.00 H new ATOM 0 HB THR A 31 7.343 0.247 0.526 1.00 0.00 H new ATOM 0 HG1 THR A 31 6.646 -1.296 1.828 1.00 0.00 H new ATOM 0 HG21 THR A 31 6.358 1.874 2.099 1.00 0.00 H new ATOM 0 HG22 THR A 31 6.181 2.403 0.408 1.00 0.00 H new ATOM 0 HG23 THR A 31 4.789 1.713 1.276 1.00 0.00 H new ATOM 442 N LYS A 32 7.671 -0.822 -1.652 1.00 0.00 N ATOM 443 CA LYS A 32 8.560 -1.758 -2.330 1.00 0.00 C ATOM 444 C LYS A 32 8.782 -3.007 -1.483 1.00 0.00 C ATOM 445 O LYS A 32 9.068 -4.084 -2.008 1.00 0.00 O ATOM 446 CB LYS A 32 9.903 -1.090 -2.634 1.00 0.00 C ATOM 447 CG LYS A 32 9.792 0.095 -3.578 1.00 0.00 C ATOM 448 CD LYS A 32 9.552 -0.353 -5.010 1.00 0.00 C ATOM 449 CE LYS A 32 9.264 0.829 -5.923 1.00 0.00 C ATOM 450 NZ LYS A 32 8.861 0.390 -7.288 1.00 0.00 N ATOM 0 H LYS A 32 8.105 0.068 -1.406 1.00 0.00 H new ATOM 0 HA LYS A 32 8.089 -2.054 -3.267 1.00 0.00 H new ATOM 0 HB2 LYS A 32 10.354 -0.758 -1.699 1.00 0.00 H new ATOM 0 HB3 LYS A 32 10.577 -1.828 -3.069 1.00 0.00 H new ATOM 0 HG2 LYS A 32 8.976 0.742 -3.257 1.00 0.00 H new ATOM 0 HG3 LYS A 32 10.706 0.687 -3.529 1.00 0.00 H new ATOM 0 HD2 LYS A 32 10.426 -0.892 -5.375 1.00 0.00 H new ATOM 0 HD3 LYS A 32 8.714 -1.049 -5.039 1.00 0.00 H new ATOM 0 HE2 LYS A 32 8.472 1.439 -5.489 1.00 0.00 H new ATOM 0 HE3 LYS A 32 10.150 1.460 -5.991 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 8.673 1.224 -7.880 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 9.627 -0.171 -7.713 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 8.001 -0.191 -7.226 1.00 0.00 H new ATOM 464 N CYS A 33 8.648 -2.858 -0.169 1.00 0.00 N ATOM 465 CA CYS A 33 8.833 -3.973 0.751 1.00 0.00 C ATOM 466 C CYS A 33 7.572 -4.829 0.829 1.00 0.00 C ATOM 467 O CYS A 33 7.458 -5.708 1.683 1.00 0.00 O ATOM 468 CB CYS A 33 9.200 -3.458 2.144 1.00 0.00 C ATOM 469 SG CYS A 33 8.131 -2.109 2.742 1.00 0.00 S ATOM 0 H CYS A 33 8.412 -1.974 0.282 1.00 0.00 H new ATOM 0 HA CYS A 33 9.648 -4.591 0.374 1.00 0.00 H new ATOM 0 HB2 CYS A 33 9.151 -4.286 2.851 1.00 0.00 H new ATOM 0 HB3 CYS A 33 10.233 -3.110 2.131 1.00 0.00 H new ATOM 0 HG CYS A 33 8.468 -1.794 3.957 1.00 0.00 H new ATOM 474 N ARG A 34 6.628 -4.565 -0.068 1.00 0.00 N ATOM 475 CA ARG A 34 5.375 -5.309 -0.100 1.00 0.00 C ATOM 476 C ARG A 34 4.619 -5.159 1.216 1.00 0.00 C ATOM 477 O ARG A 34 4.120 -6.137 1.773 1.00 0.00 O ATOM 478 CB ARG A 34 5.643 -6.789 -0.381 1.00 0.00 C ATOM 479 CG ARG A 34 6.017 -7.077 -1.826 1.00 0.00 C ATOM 480 CD ARG A 34 4.783 -7.192 -2.708 1.00 0.00 C ATOM 481 NE ARG A 34 5.130 -7.460 -4.101 1.00 0.00 N ATOM 482 CZ ARG A 34 5.442 -6.510 -4.976 1.00 0.00 C ATOM 483 NH1 ARG A 34 5.451 -5.238 -4.604 1.00 0.00 N ATOM 484 NH2 ARG A 34 5.746 -6.833 -6.227 1.00 0.00 N ATOM 0 H ARG A 34 6.707 -3.841 -0.782 1.00 0.00 H new ATOM 0 HA ARG A 34 4.759 -4.900 -0.901 1.00 0.00 H new ATOM 0 HB2 ARG A 34 6.447 -7.134 0.269 1.00 0.00 H new ATOM 0 HB3 ARG A 34 4.755 -7.366 -0.123 1.00 0.00 H new ATOM 0 HG2 ARG A 34 6.661 -6.282 -2.202 1.00 0.00 H new ATOM 0 HG3 ARG A 34 6.590 -8.003 -1.877 1.00 0.00 H new ATOM 0 HD2 ARG A 34 4.143 -7.991 -2.334 1.00 0.00 H new ATOM 0 HD3 ARG A 34 4.208 -6.268 -2.649 1.00 0.00 H new ATOM 0 HE ARG A 34 5.133 -8.429 -4.420 1.00 0.00 H new ATOM 0 HH11 ARG A 34 5.218 -4.986 -3.644 1.00 0.00 H new ATOM 0 HH12 ARG A 34 5.691 -4.511 -5.278 1.00 0.00 H new ATOM 0 HH21 ARG A 34 5.740 -7.811 -6.517 1.00 0.00 H new ATOM 0 HH22 ARG A 34 5.985 -6.103 -6.898 1.00 0.00 H new ATOM 498 N HIS A 35 4.539 -3.927 1.710 1.00 0.00 N ATOM 499 CA HIS A 35 3.844 -3.648 2.961 1.00 0.00 C ATOM 500 C HIS A 35 2.808 -2.545 2.773 1.00 0.00 C ATOM 501 O HIS A 35 2.856 -1.793 1.799 1.00 0.00 O ATOM 502 CB HIS A 35 4.844 -3.246 4.046 1.00 0.00 C ATOM 503 CG HIS A 35 5.660 -4.390 4.562 1.00 0.00 C ATOM 504 ND1 HIS A 35 6.799 -4.221 5.322 1.00 0.00 N ATOM 505 CD2 HIS A 35 5.496 -5.727 4.426 1.00 0.00 C ATOM 506 CE1 HIS A 35 7.301 -5.403 5.629 1.00 0.00 C ATOM 507 NE2 HIS A 35 6.529 -6.334 5.098 1.00 0.00 N ATOM 0 H HIS A 35 4.947 -3.106 1.262 1.00 0.00 H new ATOM 0 HA HIS A 35 3.328 -4.557 3.272 1.00 0.00 H new ATOM 0 HB2 HIS A 35 5.513 -2.484 3.647 1.00 0.00 H new ATOM 0 HB3 HIS A 35 4.303 -2.792 4.877 1.00 0.00 H new ATOM 0 HD2 HIS A 35 4.701 -6.224 3.889 1.00 0.00 H new ATOM 0 HE1 HIS A 35 8.191 -5.579 6.215 1.00 0.00 H new ATOM 0 HE2 HIS A 35 6.676 -7.340 5.175 1.00 0.00 H new ATOM 515 N TYR A 36 1.871 -2.453 3.711 1.00 0.00 N ATOM 516 CA TYR A 36 0.821 -1.443 3.647 1.00 0.00 C ATOM 517 C TYR A 36 0.809 -0.589 4.911 1.00 0.00 C ATOM 518 O TYR A 36 1.045 -1.086 6.012 1.00 0.00 O ATOM 519 CB TYR A 36 -0.543 -2.107 3.453 1.00 0.00 C ATOM 520 CG TYR A 36 -0.506 -3.311 2.539 1.00 0.00 C ATOM 521 CD1 TYR A 36 -0.326 -3.161 1.169 1.00 0.00 C ATOM 522 CD2 TYR A 36 -0.653 -4.597 3.044 1.00 0.00 C ATOM 523 CE1 TYR A 36 -0.293 -4.258 0.329 1.00 0.00 C ATOM 524 CE2 TYR A 36 -0.620 -5.699 2.212 1.00 0.00 C ATOM 525 CZ TYR A 36 -0.440 -5.524 0.855 1.00 0.00 C ATOM 526 OH TYR A 36 -0.407 -6.620 0.023 1.00 0.00 O ATOM 0 H TYR A 36 1.817 -3.066 4.525 1.00 0.00 H new ATOM 0 HA TYR A 36 1.026 -0.795 2.795 1.00 0.00 H new ATOM 0 HB2 TYR A 36 -0.931 -2.411 4.425 1.00 0.00 H new ATOM 0 HB3 TYR A 36 -1.240 -1.374 3.047 1.00 0.00 H new ATOM 0 HD1 TYR A 36 -0.210 -2.171 0.754 1.00 0.00 H new ATOM 0 HD2 TYR A 36 -0.796 -4.737 4.105 1.00 0.00 H new ATOM 0 HE1 TYR A 36 -0.153 -4.124 -0.733 1.00 0.00 H new ATOM 0 HE2 TYR A 36 -0.734 -6.692 2.621 1.00 0.00 H new ATOM 0 HH TYR A 36 -0.524 -7.436 0.552 1.00 0.00 H new ATOM 536 N PHE A 37 0.531 0.700 4.743 1.00 0.00 N ATOM 537 CA PHE A 37 0.488 1.625 5.869 1.00 0.00 C ATOM 538 C PHE A 37 -0.466 2.782 5.586 1.00 0.00 C ATOM 539 O PHE A 37 -0.543 3.277 4.462 1.00 0.00 O ATOM 540 CB PHE A 37 1.888 2.166 6.167 1.00 0.00 C ATOM 541 CG PHE A 37 2.982 1.165 5.922 1.00 0.00 C ATOM 542 CD1 PHE A 37 3.222 0.680 4.646 1.00 0.00 C ATOM 543 CD2 PHE A 37 3.769 0.709 6.967 1.00 0.00 C ATOM 544 CE1 PHE A 37 4.227 -0.240 4.417 1.00 0.00 C ATOM 545 CE2 PHE A 37 4.776 -0.210 6.743 1.00 0.00 C ATOM 546 CZ PHE A 37 5.005 -0.687 5.467 1.00 0.00 C ATOM 0 H PHE A 37 0.332 1.127 3.838 1.00 0.00 H new ATOM 0 HA PHE A 37 0.124 1.080 6.740 1.00 0.00 H new ATOM 0 HB2 PHE A 37 2.067 3.047 5.550 1.00 0.00 H new ATOM 0 HB3 PHE A 37 1.930 2.491 7.207 1.00 0.00 H new ATOM 0 HD1 PHE A 37 2.616 1.025 3.821 1.00 0.00 H new ATOM 0 HD2 PHE A 37 3.593 1.076 7.967 1.00 0.00 H new ATOM 0 HE1 PHE A 37 4.404 -0.609 3.418 1.00 0.00 H new ATOM 0 HE2 PHE A 37 5.384 -0.556 7.566 1.00 0.00 H new ATOM 0 HZ PHE A 37 5.790 -1.407 5.291 1.00 0.00 H new ATOM 556 N CYS A 38 -1.192 3.207 6.615 1.00 0.00 N ATOM 557 CA CYS A 38 -2.142 4.304 6.479 1.00 0.00 C ATOM 558 C CYS A 38 -1.481 5.521 5.838 1.00 0.00 C ATOM 559 O CYS A 38 -0.421 5.966 6.276 1.00 0.00 O ATOM 560 CB CYS A 38 -2.715 4.683 7.847 1.00 0.00 C ATOM 561 SG CYS A 38 -3.338 3.268 8.809 1.00 0.00 S ATOM 0 H CYS A 38 -1.140 2.808 7.552 1.00 0.00 H new ATOM 0 HA CYS A 38 -2.953 3.970 5.832 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -1.942 5.190 8.425 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -3.526 5.397 7.704 1.00 0.00 H new ATOM 0 HG CYS A 38 -2.371 2.765 9.517 1.00 0.00 H new ATOM 566 N GLU A 39 -2.116 6.053 4.798 1.00 0.00 N ATOM 567 CA GLU A 39 -1.588 7.217 4.096 1.00 0.00 C ATOM 568 C GLU A 39 -0.980 8.215 5.078 1.00 0.00 C ATOM 569 O GLU A 39 0.016 8.872 4.775 1.00 0.00 O ATOM 570 CB GLU A 39 -2.694 7.895 3.284 1.00 0.00 C ATOM 571 CG GLU A 39 -2.210 9.084 2.471 1.00 0.00 C ATOM 572 CD GLU A 39 -3.286 10.134 2.276 1.00 0.00 C ATOM 573 OE1 GLU A 39 -4.434 9.757 1.964 1.00 0.00 O ATOM 574 OE2 GLU A 39 -2.978 11.334 2.435 1.00 0.00 O ATOM 0 H GLU A 39 -2.995 5.697 4.424 1.00 0.00 H new ATOM 0 HA GLU A 39 -0.805 6.876 3.418 1.00 0.00 H new ATOM 0 HB2 GLU A 39 -3.140 7.163 2.611 1.00 0.00 H new ATOM 0 HB3 GLU A 39 -3.481 8.225 3.962 1.00 0.00 H new ATOM 0 HG2 GLU A 39 -1.353 9.536 2.970 1.00 0.00 H new ATOM 0 HG3 GLU A 39 -1.865 8.737 1.497 1.00 0.00 H new ATOM 581 N SER A 40 -1.586 8.322 6.256 1.00 0.00 N ATOM 582 CA SER A 40 -1.107 9.241 7.281 1.00 0.00 C ATOM 583 C SER A 40 0.101 8.662 8.010 1.00 0.00 C ATOM 584 O SER A 40 1.119 9.333 8.181 1.00 0.00 O ATOM 585 CB SER A 40 -2.223 9.547 8.283 1.00 0.00 C ATOM 586 OG SER A 40 -3.383 10.024 7.624 1.00 0.00 O ATOM 0 H SER A 40 -2.410 7.783 6.524 1.00 0.00 H new ATOM 0 HA SER A 40 -0.804 10.166 6.791 1.00 0.00 H new ATOM 0 HB2 SER A 40 -2.466 8.647 8.848 1.00 0.00 H new ATOM 0 HB3 SER A 40 -1.877 10.290 9.001 1.00 0.00 H new ATOM 0 HG SER A 40 -4.082 10.210 8.285 1.00 0.00 H new ATOM 592 N CYS A 41 -0.019 7.409 8.438 1.00 0.00 N ATOM 593 CA CYS A 41 1.062 6.737 9.148 1.00 0.00 C ATOM 594 C CYS A 41 2.341 6.731 8.315 1.00 0.00 C ATOM 595 O CYS A 41 3.423 7.029 8.819 1.00 0.00 O ATOM 596 CB CYS A 41 0.659 5.302 9.493 1.00 0.00 C ATOM 597 SG CYS A 41 -0.499 5.171 10.893 1.00 0.00 S ATOM 0 H CYS A 41 -0.854 6.839 8.305 1.00 0.00 H new ATOM 0 HA CYS A 41 1.253 7.286 10.070 1.00 0.00 H new ATOM 0 HB2 CYS A 41 0.204 4.843 8.615 1.00 0.00 H new ATOM 0 HB3 CYS A 41 1.557 4.729 9.723 1.00 0.00 H new ATOM 0 HG CYS A 41 -1.116 4.028 10.840 1.00 0.00 H new ATOM 602 N ALA A 42 2.206 6.391 7.037 1.00 0.00 N ATOM 603 CA ALA A 42 3.349 6.349 6.134 1.00 0.00 C ATOM 604 C ALA A 42 4.044 7.705 6.064 1.00 0.00 C ATOM 605 O ALA A 42 5.268 7.792 6.169 1.00 0.00 O ATOM 606 CB ALA A 42 2.908 5.908 4.746 1.00 0.00 C ATOM 0 H ALA A 42 1.317 6.141 6.604 1.00 0.00 H new ATOM 0 HA ALA A 42 4.063 5.624 6.525 1.00 0.00 H new ATOM 0 HB1 ALA A 42 3.771 5.881 4.081 1.00 0.00 H new ATOM 0 HB2 ALA A 42 2.463 4.914 4.804 1.00 0.00 H new ATOM 0 HB3 ALA A 42 2.173 6.612 4.357 1.00 0.00 H new ATOM 612 N LEU A 43 3.256 8.760 5.886 1.00 0.00 N ATOM 613 CA LEU A 43 3.796 10.112 5.802 1.00 0.00 C ATOM 614 C LEU A 43 4.393 10.545 7.137 1.00 0.00 C ATOM 615 O LEU A 43 5.580 10.856 7.225 1.00 0.00 O ATOM 616 CB LEU A 43 2.703 11.094 5.377 1.00 0.00 C ATOM 617 CG LEU A 43 2.100 10.868 3.990 1.00 0.00 C ATOM 618 CD1 LEU A 43 0.830 11.686 3.820 1.00 0.00 C ATOM 619 CD2 LEU A 43 3.110 11.217 2.906 1.00 0.00 C ATOM 0 H LEU A 43 2.241 8.705 5.797 1.00 0.00 H new ATOM 0 HA LEU A 43 4.588 10.113 5.053 1.00 0.00 H new ATOM 0 HB2 LEU A 43 1.899 11.052 6.112 1.00 0.00 H new ATOM 0 HB3 LEU A 43 3.115 12.103 5.412 1.00 0.00 H new ATOM 0 HG LEU A 43 1.844 9.813 3.894 1.00 0.00 H new ATOM 0 HD11 LEU A 43 0.415 11.512 2.827 1.00 0.00 H new ATOM 0 HD12 LEU A 43 0.102 11.388 4.574 1.00 0.00 H new ATOM 0 HD13 LEU A 43 1.061 12.745 3.936 1.00 0.00 H new ATOM 0 HD21 LEU A 43 2.664 11.050 1.926 1.00 0.00 H new ATOM 0 HD22 LEU A 43 3.398 12.264 3.000 1.00 0.00 H new ATOM 0 HD23 LEU A 43 3.993 10.587 3.015 1.00 0.00 H new ATOM 631 N GLU A 44 3.561 10.560 8.174 1.00 0.00 N ATOM 632 CA GLU A 44 4.008 10.952 9.505 1.00 0.00 C ATOM 633 C GLU A 44 5.269 10.191 9.903 1.00 0.00 C ATOM 634 O GLU A 44 6.254 10.785 10.341 1.00 0.00 O ATOM 635 CB GLU A 44 2.902 10.702 10.533 1.00 0.00 C ATOM 636 CG GLU A 44 3.346 10.920 11.970 1.00 0.00 C ATOM 637 CD GLU A 44 3.796 12.344 12.232 1.00 0.00 C ATOM 638 OE1 GLU A 44 3.005 13.274 11.964 1.00 0.00 O ATOM 639 OE2 GLU A 44 4.937 12.529 12.704 1.00 0.00 O ATOM 0 H GLU A 44 2.575 10.305 8.118 1.00 0.00 H new ATOM 0 HA GLU A 44 4.240 12.017 9.483 1.00 0.00 H new ATOM 0 HB2 GLU A 44 2.061 11.361 10.317 1.00 0.00 H new ATOM 0 HB3 GLU A 44 2.541 9.679 10.424 1.00 0.00 H new ATOM 0 HG2 GLU A 44 2.524 10.673 12.642 1.00 0.00 H new ATOM 0 HG3 GLU A 44 4.163 10.236 12.202 1.00 0.00 H new ATOM 646 N HIS A 45 5.230 8.871 9.747 1.00 0.00 N ATOM 647 CA HIS A 45 6.369 8.027 10.090 1.00 0.00 C ATOM 648 C HIS A 45 7.580 8.374 9.230 1.00 0.00 C ATOM 649 O HIS A 45 8.715 8.368 9.707 1.00 0.00 O ATOM 650 CB HIS A 45 6.008 6.552 9.913 1.00 0.00 C ATOM 651 CG HIS A 45 6.942 5.618 10.619 1.00 0.00 C ATOM 652 ND1 HIS A 45 7.226 5.713 11.965 1.00 0.00 N ATOM 653 CD2 HIS A 45 7.657 4.565 10.159 1.00 0.00 C ATOM 654 CE1 HIS A 45 8.076 4.760 12.302 1.00 0.00 C ATOM 655 NE2 HIS A 45 8.354 4.049 11.225 1.00 0.00 N ATOM 0 H HIS A 45 4.422 8.363 9.386 1.00 0.00 H new ATOM 0 HA HIS A 45 6.624 8.208 11.134 1.00 0.00 H new ATOM 0 HB2 HIS A 45 4.995 6.387 10.282 1.00 0.00 H new ATOM 0 HB3 HIS A 45 6.003 6.313 8.850 1.00 0.00 H new ATOM 0 HD1 HIS A 45 6.840 6.411 12.601 1.00 0.00 H new ATOM 0 HD2 HIS A 45 7.676 4.198 9.143 1.00 0.00 H new ATOM 0 HE1 HIS A 45 8.476 4.591 13.291 1.00 0.00 H new ATOM 663 N PHE A 46 7.331 8.676 7.960 1.00 0.00 N ATOM 664 CA PHE A 46 8.402 9.024 7.033 1.00 0.00 C ATOM 665 C PHE A 46 9.174 10.244 7.527 1.00 0.00 C ATOM 666 O PHE A 46 10.398 10.304 7.415 1.00 0.00 O ATOM 667 CB PHE A 46 7.831 9.297 5.640 1.00 0.00 C ATOM 668 CG PHE A 46 8.796 9.990 4.722 1.00 0.00 C ATOM 669 CD1 PHE A 46 9.957 9.357 4.310 1.00 0.00 C ATOM 670 CD2 PHE A 46 8.542 11.275 4.270 1.00 0.00 C ATOM 671 CE1 PHE A 46 10.848 9.991 3.464 1.00 0.00 C ATOM 672 CE2 PHE A 46 9.428 11.915 3.424 1.00 0.00 C ATOM 673 CZ PHE A 46 10.583 11.273 3.022 1.00 0.00 C ATOM 0 H PHE A 46 6.397 8.687 7.549 1.00 0.00 H new ATOM 0 HA PHE A 46 9.089 8.180 6.977 1.00 0.00 H new ATOM 0 HB2 PHE A 46 7.528 8.352 5.189 1.00 0.00 H new ATOM 0 HB3 PHE A 46 6.933 9.907 5.737 1.00 0.00 H new ATOM 0 HD1 PHE A 46 10.169 8.355 4.654 1.00 0.00 H new ATOM 0 HD2 PHE A 46 7.641 11.782 4.582 1.00 0.00 H new ATOM 0 HE1 PHE A 46 11.749 9.485 3.149 1.00 0.00 H new ATOM 0 HE2 PHE A 46 9.217 12.916 3.078 1.00 0.00 H new ATOM 0 HZ PHE A 46 11.278 11.772 2.363 1.00 0.00 H new ATOM 683 N ARG A 47 8.448 11.215 8.072 1.00 0.00 N ATOM 684 CA ARG A 47 9.063 12.434 8.582 1.00 0.00 C ATOM 685 C ARG A 47 10.129 12.111 9.624 1.00 0.00 C ATOM 686 O ARG A 47 11.305 12.425 9.442 1.00 0.00 O ATOM 687 CB ARG A 47 8.001 13.351 9.190 1.00 0.00 C ATOM 688 CG ARG A 47 7.143 14.060 8.155 1.00 0.00 C ATOM 689 CD ARG A 47 6.179 15.040 8.806 1.00 0.00 C ATOM 690 NE ARG A 47 5.630 15.990 7.842 1.00 0.00 N ATOM 691 CZ ARG A 47 4.771 15.653 6.886 1.00 0.00 C ATOM 692 NH1 ARG A 47 4.366 14.396 6.767 1.00 0.00 N ATOM 693 NH2 ARG A 47 4.316 16.575 6.047 1.00 0.00 N ATOM 0 H ARG A 47 7.433 11.181 8.172 1.00 0.00 H new ATOM 0 HA ARG A 47 9.540 12.947 7.747 1.00 0.00 H new ATOM 0 HB2 ARG A 47 7.356 12.763 9.843 1.00 0.00 H new ATOM 0 HB3 ARG A 47 8.492 14.097 9.815 1.00 0.00 H new ATOM 0 HG2 ARG A 47 7.784 14.592 7.452 1.00 0.00 H new ATOM 0 HG3 ARG A 47 6.582 13.323 7.580 1.00 0.00 H new ATOM 0 HD2 ARG A 47 5.364 14.489 9.276 1.00 0.00 H new ATOM 0 HD3 ARG A 47 6.694 15.584 9.598 1.00 0.00 H new ATOM 0 HE ARG A 47 5.922 16.965 7.906 1.00 0.00 H new ATOM 0 HH11 ARG A 47 4.714 13.685 7.410 1.00 0.00 H new ATOM 0 HH12 ARG A 47 3.706 14.140 6.032 1.00 0.00 H new ATOM 0 HH21 ARG A 47 4.626 17.543 6.136 1.00 0.00 H new ATOM 0 HH22 ARG A 47 3.657 16.316 5.313 1.00 0.00 H new ATOM 707 N ALA A 48 9.709 11.483 10.718 1.00 0.00 N ATOM 708 CA ALA A 48 10.627 11.116 11.789 1.00 0.00 C ATOM 709 C ALA A 48 11.661 10.105 11.303 1.00 0.00 C ATOM 710 O ALA A 48 12.863 10.290 11.496 1.00 0.00 O ATOM 711 CB ALA A 48 9.857 10.557 12.976 1.00 0.00 C ATOM 0 H ALA A 48 8.738 11.218 10.885 1.00 0.00 H new ATOM 0 HA ALA A 48 11.156 12.015 12.104 1.00 0.00 H new ATOM 0 HB1 ALA A 48 10.555 10.287 13.768 1.00 0.00 H new ATOM 0 HB2 ALA A 48 9.162 11.310 13.346 1.00 0.00 H new ATOM 0 HB3 ALA A 48 9.301 9.672 12.665 1.00 0.00 H new ATOM 717 N THR A 49 11.186 9.035 10.673 1.00 0.00 N ATOM 718 CA THR A 49 12.069 7.995 10.162 1.00 0.00 C ATOM 719 C THR A 49 11.814 7.736 8.681 1.00 0.00 C ATOM 720 O THR A 49 10.729 7.320 8.277 1.00 0.00 O ATOM 721 CB THR A 49 11.892 6.677 10.939 1.00 0.00 C ATOM 722 OG1 THR A 49 12.620 5.626 10.294 1.00 0.00 O ATOM 723 CG2 THR A 49 10.422 6.297 11.035 1.00 0.00 C ATOM 0 H THR A 49 10.194 8.866 10.505 1.00 0.00 H new ATOM 0 HA THR A 49 13.090 8.353 10.295 1.00 0.00 H new ATOM 0 HB THR A 49 12.280 6.822 11.947 1.00 0.00 H new ATOM 0 HG1 THR A 49 12.503 4.792 10.795 1.00 0.00 H new ATOM 0 HG21 THR A 49 10.323 5.363 11.588 1.00 0.00 H new ATOM 0 HG22 THR A 49 9.876 7.085 11.553 1.00 0.00 H new ATOM 0 HG23 THR A 49 10.013 6.170 10.033 1.00 0.00 H new ATOM 731 N PRO A 50 12.838 7.987 7.852 1.00 0.00 N ATOM 732 CA PRO A 50 12.750 7.787 6.402 1.00 0.00 C ATOM 733 C PRO A 50 12.677 6.312 6.024 1.00 0.00 C ATOM 734 O PRO A 50 12.646 5.965 4.843 1.00 0.00 O ATOM 735 CB PRO A 50 14.046 8.410 5.878 1.00 0.00 C ATOM 736 CG PRO A 50 14.995 8.328 7.024 1.00 0.00 C ATOM 737 CD PRO A 50 14.161 8.485 8.265 1.00 0.00 C ATOM 0 HA PRO A 50 11.848 8.233 5.983 1.00 0.00 H new ATOM 0 HB2 PRO A 50 14.424 7.868 5.011 1.00 0.00 H new ATOM 0 HB3 PRO A 50 13.891 9.443 5.565 1.00 0.00 H new ATOM 0 HG2 PRO A 50 15.522 7.374 7.026 1.00 0.00 H new ATOM 0 HG3 PRO A 50 15.752 9.110 6.961 1.00 0.00 H new ATOM 0 HD2 PRO A 50 14.566 7.908 9.097 1.00 0.00 H new ATOM 0 HD3 PRO A 50 14.116 9.524 8.590 1.00 0.00 H new ATOM 745 N ARG A 51 12.648 5.447 7.033 1.00 0.00 N ATOM 746 CA ARG A 51 12.579 4.009 6.806 1.00 0.00 C ATOM 747 C ARG A 51 11.191 3.471 7.140 1.00 0.00 C ATOM 748 O ARG A 51 10.329 4.206 7.625 1.00 0.00 O ATOM 749 CB ARG A 51 13.633 3.287 7.647 1.00 0.00 C ATOM 750 CG ARG A 51 15.044 3.815 7.440 1.00 0.00 C ATOM 751 CD ARG A 51 16.088 2.815 7.912 1.00 0.00 C ATOM 752 NE ARG A 51 17.359 3.459 8.229 1.00 0.00 N ATOM 753 CZ ARG A 51 18.431 2.800 8.655 1.00 0.00 C ATOM 754 NH1 ARG A 51 18.385 1.485 8.814 1.00 0.00 N ATOM 755 NH2 ARG A 51 19.552 3.457 8.923 1.00 0.00 N ATOM 0 H ARG A 51 12.671 5.718 8.016 1.00 0.00 H new ATOM 0 HA ARG A 51 12.777 3.824 5.750 1.00 0.00 H new ATOM 0 HB2 ARG A 51 13.370 3.380 8.701 1.00 0.00 H new ATOM 0 HB3 ARG A 51 13.613 2.224 7.406 1.00 0.00 H new ATOM 0 HG2 ARG A 51 15.200 4.034 6.384 1.00 0.00 H new ATOM 0 HG3 ARG A 51 15.166 4.753 7.982 1.00 0.00 H new ATOM 0 HD2 ARG A 51 15.717 2.292 8.794 1.00 0.00 H new ATOM 0 HD3 ARG A 51 16.246 2.063 7.139 1.00 0.00 H new ATOM 0 HE ARG A 51 17.428 4.471 8.117 1.00 0.00 H new ATOM 0 HH11 ARG A 51 17.525 0.976 8.609 1.00 0.00 H new ATOM 0 HH12 ARG A 51 19.210 0.982 9.141 1.00 0.00 H new ATOM 0 HH21 ARG A 51 19.591 4.469 8.802 1.00 0.00 H new ATOM 0 HH22 ARG A 51 20.374 2.950 9.250 1.00 0.00 H new ATOM 769 N CYS A 52 10.981 2.186 6.877 1.00 0.00 N ATOM 770 CA CYS A 52 9.698 1.549 7.149 1.00 0.00 C ATOM 771 C CYS A 52 9.457 1.428 8.651 1.00 0.00 C ATOM 772 O CYS A 52 10.364 1.646 9.454 1.00 0.00 O ATOM 773 CB CYS A 52 9.644 0.165 6.499 1.00 0.00 C ATOM 774 SG CYS A 52 7.968 -0.541 6.391 1.00 0.00 S ATOM 0 H CYS A 52 11.683 1.565 6.475 1.00 0.00 H new ATOM 0 HA CYS A 52 8.913 2.174 6.723 1.00 0.00 H new ATOM 0 HB2 CYS A 52 10.065 0.230 5.496 1.00 0.00 H new ATOM 0 HB3 CYS A 52 10.278 -0.516 7.067 1.00 0.00 H new ATOM 0 HG CYS A 52 7.089 0.414 6.464 1.00 0.00 H new ATOM 779 N TYR A 53 8.231 1.079 9.021 1.00 0.00 N ATOM 780 CA TYR A 53 7.870 0.931 10.426 1.00 0.00 C ATOM 781 C TYR A 53 7.940 -0.532 10.855 1.00 0.00 C ATOM 782 O TYR A 53 7.950 -0.840 12.047 1.00 0.00 O ATOM 783 CB TYR A 53 6.464 1.480 10.674 1.00 0.00 C ATOM 784 CG TYR A 53 5.935 1.185 12.060 1.00 0.00 C ATOM 785 CD1 TYR A 53 5.355 -0.042 12.357 1.00 0.00 C ATOM 786 CD2 TYR A 53 6.015 2.134 13.071 1.00 0.00 C ATOM 787 CE1 TYR A 53 4.869 -0.314 13.621 1.00 0.00 C ATOM 788 CE2 TYR A 53 5.534 1.870 14.339 1.00 0.00 C ATOM 789 CZ TYR A 53 4.961 0.644 14.609 1.00 0.00 C ATOM 790 OH TYR A 53 4.480 0.376 15.870 1.00 0.00 O ATOM 0 H TYR A 53 7.470 0.893 8.368 1.00 0.00 H new ATOM 0 HA TYR A 53 8.585 1.500 11.020 1.00 0.00 H new ATOM 0 HB2 TYR A 53 6.472 2.559 10.519 1.00 0.00 H new ATOM 0 HB3 TYR A 53 5.782 1.057 9.936 1.00 0.00 H new ATOM 0 HD1 TYR A 53 5.283 -0.796 11.587 1.00 0.00 H new ATOM 0 HD2 TYR A 53 6.461 3.095 12.862 1.00 0.00 H new ATOM 0 HE1 TYR A 53 4.419 -1.272 13.835 1.00 0.00 H new ATOM 0 HE2 TYR A 53 5.606 2.619 15.114 1.00 0.00 H new ATOM 0 HH TYR A 53 4.623 1.155 16.447 1.00 0.00 H new ATOM 800 N ILE A 54 7.990 -1.427 9.875 1.00 0.00 N ATOM 801 CA ILE A 54 8.061 -2.857 10.150 1.00 0.00 C ATOM 802 C ILE A 54 9.417 -3.427 9.747 1.00 0.00 C ATOM 803 O ILE A 54 10.120 -4.023 10.564 1.00 0.00 O ATOM 804 CB ILE A 54 6.952 -3.628 9.410 1.00 0.00 C ATOM 805 CG1 ILE A 54 5.590 -3.342 10.047 1.00 0.00 C ATOM 806 CG2 ILE A 54 7.246 -5.121 9.424 1.00 0.00 C ATOM 807 CD1 ILE A 54 4.429 -3.943 9.286 1.00 0.00 C ATOM 0 H ILE A 54 7.983 -1.188 8.883 1.00 0.00 H new ATOM 0 HA ILE A 54 7.923 -2.980 11.224 1.00 0.00 H new ATOM 0 HB ILE A 54 6.925 -3.292 8.373 1.00 0.00 H new ATOM 0 HG12 ILE A 54 5.586 -3.730 11.066 1.00 0.00 H new ATOM 0 HG13 ILE A 54 5.449 -2.263 10.116 1.00 0.00 H new ATOM 0 HG21 ILE A 54 6.454 -5.653 8.897 1.00 0.00 H new ATOM 0 HG22 ILE A 54 8.199 -5.309 8.930 1.00 0.00 H new ATOM 0 HG23 ILE A 54 7.296 -5.472 10.455 1.00 0.00 H new ATOM 0 HD11 ILE A 54 3.496 -3.700 9.795 1.00 0.00 H new ATOM 0 HD12 ILE A 54 4.407 -3.537 8.275 1.00 0.00 H new ATOM 0 HD13 ILE A 54 4.546 -5.026 9.240 1.00 0.00 H new ATOM 819 N CYS A 55 9.779 -3.239 8.482 1.00 0.00 N ATOM 820 CA CYS A 55 11.051 -3.734 7.969 1.00 0.00 C ATOM 821 C CYS A 55 12.121 -2.647 8.029 1.00 0.00 C ATOM 822 O CYS A 55 13.278 -2.880 7.681 1.00 0.00 O ATOM 823 CB CYS A 55 10.888 -4.225 6.530 1.00 0.00 C ATOM 824 SG CYS A 55 10.551 -2.901 5.325 1.00 0.00 S ATOM 0 H CYS A 55 9.209 -2.747 7.793 1.00 0.00 H new ATOM 0 HA CYS A 55 11.368 -4.567 8.596 1.00 0.00 H new ATOM 0 HB2 CYS A 55 11.795 -4.750 6.232 1.00 0.00 H new ATOM 0 HB3 CYS A 55 10.074 -4.949 6.495 1.00 0.00 H new ATOM 0 HG CYS A 55 9.500 -2.233 5.697 1.00 0.00 H new ATOM 829 N ASP A 56 11.725 -1.459 8.474 1.00 0.00 N ATOM 830 CA ASP A 56 12.649 -0.336 8.581 1.00 0.00 C ATOM 831 C ASP A 56 13.564 -0.267 7.362 1.00 0.00 C ATOM 832 O ASP A 56 14.785 -0.199 7.495 1.00 0.00 O ATOM 833 CB ASP A 56 13.485 -0.456 9.856 1.00 0.00 C ATOM 834 CG ASP A 56 13.845 -1.893 10.179 1.00 0.00 C ATOM 835 OD1 ASP A 56 13.057 -2.558 10.883 1.00 0.00 O ATOM 836 OD2 ASP A 56 14.915 -2.352 9.727 1.00 0.00 O ATOM 0 H ASP A 56 10.771 -1.249 8.766 1.00 0.00 H new ATOM 0 HA ASP A 56 12.063 0.582 8.625 1.00 0.00 H new ATOM 0 HB2 ASP A 56 14.399 0.128 9.744 1.00 0.00 H new ATOM 0 HB3 ASP A 56 12.932 -0.026 10.691 1.00 0.00 H new ATOM 841 N GLN A 57 12.964 -0.286 6.176 1.00 0.00 N ATOM 842 CA GLN A 57 13.726 -0.227 4.934 1.00 0.00 C ATOM 843 C GLN A 57 13.634 1.159 4.304 1.00 0.00 C ATOM 844 O GLN A 57 12.707 1.926 4.565 1.00 0.00 O ATOM 845 CB GLN A 57 13.219 -1.282 3.950 1.00 0.00 C ATOM 846 CG GLN A 57 13.711 -2.687 4.257 1.00 0.00 C ATOM 847 CD GLN A 57 13.291 -3.696 3.206 1.00 0.00 C ATOM 848 OE1 GLN A 57 12.801 -4.778 3.528 1.00 0.00 O ATOM 849 NE2 GLN A 57 13.482 -3.345 1.939 1.00 0.00 N ATOM 0 H GLN A 57 11.953 -0.342 6.049 1.00 0.00 H new ATOM 0 HA GLN A 57 14.771 -0.431 5.168 1.00 0.00 H new ATOM 0 HB2 GLN A 57 12.129 -1.278 3.956 1.00 0.00 H new ATOM 0 HB3 GLN A 57 13.533 -1.008 2.943 1.00 0.00 H new ATOM 0 HG2 GLN A 57 14.798 -2.678 4.333 1.00 0.00 H new ATOM 0 HG3 GLN A 57 13.326 -2.998 5.228 1.00 0.00 H new ATOM 0 HE21 GLN A 57 13.892 -2.438 1.717 1.00 0.00 H new ATOM 0 HE22 GLN A 57 13.219 -3.983 1.188 1.00 0.00 H new ATOM 858 N PRO A 58 14.618 1.489 3.455 1.00 0.00 N ATOM 859 CA PRO A 58 14.670 2.784 2.770 1.00 0.00 C ATOM 860 C PRO A 58 13.578 2.927 1.715 1.00 0.00 C ATOM 861 O PRO A 58 13.767 2.556 0.556 1.00 0.00 O ATOM 862 CB PRO A 58 16.052 2.782 2.112 1.00 0.00 C ATOM 863 CG PRO A 58 16.385 1.341 1.935 1.00 0.00 C ATOM 864 CD PRO A 58 15.754 0.624 3.097 1.00 0.00 C ATOM 0 HA PRO A 58 14.511 3.615 3.457 1.00 0.00 H new ATOM 0 HB2 PRO A 58 16.036 3.305 1.156 1.00 0.00 H new ATOM 0 HB3 PRO A 58 16.789 3.285 2.738 1.00 0.00 H new ATOM 0 HG2 PRO A 58 15.998 0.965 0.988 1.00 0.00 H new ATOM 0 HG3 PRO A 58 17.464 1.189 1.922 1.00 0.00 H new ATOM 0 HD2 PRO A 58 15.425 -0.378 2.820 1.00 0.00 H new ATOM 0 HD3 PRO A 58 16.451 0.512 3.927 1.00 0.00 H new ATOM 872 N THR A 59 12.434 3.467 2.123 1.00 0.00 N ATOM 873 CA THR A 59 11.311 3.658 1.214 1.00 0.00 C ATOM 874 C THR A 59 11.626 4.722 0.168 1.00 0.00 C ATOM 875 O THR A 59 11.012 4.759 -0.898 1.00 0.00 O ATOM 876 CB THR A 59 10.035 4.063 1.974 1.00 0.00 C ATOM 877 OG1 THR A 59 10.254 5.288 2.682 1.00 0.00 O ATOM 878 CG2 THR A 59 9.619 2.974 2.952 1.00 0.00 C ATOM 0 H THR A 59 12.261 3.780 3.078 1.00 0.00 H new ATOM 0 HA THR A 59 11.140 2.703 0.717 1.00 0.00 H new ATOM 0 HB THR A 59 9.235 4.202 1.247 1.00 0.00 H new ATOM 0 HG1 THR A 59 9.437 5.539 3.161 1.00 0.00 H new ATOM 0 HG21 THR A 59 8.715 3.283 3.477 1.00 0.00 H new ATOM 0 HG22 THR A 59 9.424 2.050 2.407 1.00 0.00 H new ATOM 0 HG23 THR A 59 10.419 2.808 3.673 1.00 0.00 H new ATOM 886 N GLY A 60 12.586 5.587 0.481 1.00 0.00 N ATOM 887 CA GLY A 60 12.965 6.640 -0.443 1.00 0.00 C ATOM 888 C GLY A 60 11.797 7.532 -0.816 1.00 0.00 C ATOM 889 O GLY A 60 11.676 7.960 -1.963 1.00 0.00 O ATOM 0 H GLY A 60 13.108 5.577 1.357 1.00 0.00 H new ATOM 0 HA2 GLY A 60 13.753 7.246 0.005 1.00 0.00 H new ATOM 0 HA3 GLY A 60 13.381 6.194 -1.347 1.00 0.00 H new ATOM 893 N GLY A 61 10.934 7.812 0.155 1.00 0.00 N ATOM 894 CA GLY A 61 9.780 8.655 -0.098 1.00 0.00 C ATOM 895 C GLY A 61 8.901 8.116 -1.209 1.00 0.00 C ATOM 896 O GLY A 61 8.436 8.872 -2.063 1.00 0.00 O ATOM 0 H GLY A 61 11.013 7.470 1.113 1.00 0.00 H new ATOM 0 HA2 GLY A 61 9.192 8.744 0.815 1.00 0.00 H new ATOM 0 HA3 GLY A 61 10.117 9.658 -0.360 1.00 0.00 H new ATOM 900 N ILE A 62 8.673 6.807 -1.199 1.00 0.00 N ATOM 901 CA ILE A 62 7.844 6.169 -2.214 1.00 0.00 C ATOM 902 C ILE A 62 6.627 5.499 -1.587 1.00 0.00 C ATOM 903 O ILE A 62 6.744 4.770 -0.601 1.00 0.00 O ATOM 904 CB ILE A 62 8.640 5.120 -3.012 1.00 0.00 C ATOM 905 CG1 ILE A 62 9.844 5.772 -3.695 1.00 0.00 C ATOM 906 CG2 ILE A 62 7.743 4.443 -4.039 1.00 0.00 C ATOM 907 CD1 ILE A 62 10.828 4.775 -4.265 1.00 0.00 C ATOM 0 H ILE A 62 9.051 6.168 -0.500 1.00 0.00 H new ATOM 0 HA ILE A 62 7.513 6.955 -2.893 1.00 0.00 H new ATOM 0 HB ILE A 62 9.006 4.360 -2.321 1.00 0.00 H new ATOM 0 HG12 ILE A 62 9.490 6.420 -4.497 1.00 0.00 H new ATOM 0 HG13 ILE A 62 10.359 6.408 -2.975 1.00 0.00 H new ATOM 0 HG21 ILE A 62 8.320 3.704 -4.595 1.00 0.00 H new ATOM 0 HG22 ILE A 62 6.915 3.949 -3.530 1.00 0.00 H new ATOM 0 HG23 ILE A 62 7.350 5.191 -4.728 1.00 0.00 H new ATOM 0 HD11 ILE A 62 11.655 5.308 -4.734 1.00 0.00 H new ATOM 0 HD12 ILE A 62 11.211 4.143 -3.464 1.00 0.00 H new ATOM 0 HD13 ILE A 62 10.328 4.155 -5.009 1.00 0.00 H new ATOM 919 N PHE A 63 5.457 5.748 -2.166 1.00 0.00 N ATOM 920 CA PHE A 63 4.216 5.168 -1.665 1.00 0.00 C ATOM 921 C PHE A 63 3.207 4.984 -2.795 1.00 0.00 C ATOM 922 O PHE A 63 2.791 5.949 -3.433 1.00 0.00 O ATOM 923 CB PHE A 63 3.618 6.056 -0.572 1.00 0.00 C ATOM 924 CG PHE A 63 4.583 6.376 0.534 1.00 0.00 C ATOM 925 CD1 PHE A 63 4.716 5.528 1.622 1.00 0.00 C ATOM 926 CD2 PHE A 63 5.355 7.525 0.487 1.00 0.00 C ATOM 927 CE1 PHE A 63 5.602 5.821 2.641 1.00 0.00 C ATOM 928 CE2 PHE A 63 6.243 7.823 1.503 1.00 0.00 C ATOM 929 CZ PHE A 63 6.368 6.969 2.582 1.00 0.00 C ATOM 0 H PHE A 63 5.342 6.348 -2.983 1.00 0.00 H new ATOM 0 HA PHE A 63 4.446 4.189 -1.243 1.00 0.00 H new ATOM 0 HB2 PHE A 63 3.270 6.986 -1.021 1.00 0.00 H new ATOM 0 HB3 PHE A 63 2.744 5.560 -0.149 1.00 0.00 H new ATOM 0 HD1 PHE A 63 4.121 4.628 1.674 1.00 0.00 H new ATOM 0 HD2 PHE A 63 5.262 8.196 -0.354 1.00 0.00 H new ATOM 0 HE1 PHE A 63 5.696 5.152 3.484 1.00 0.00 H new ATOM 0 HE2 PHE A 63 6.839 8.723 1.454 1.00 0.00 H new ATOM 0 HZ PHE A 63 7.062 7.198 3.377 1.00 0.00 H new ATOM 939 N ASN A 64 2.819 3.736 -3.035 1.00 0.00 N ATOM 940 CA ASN A 64 1.859 3.423 -4.088 1.00 0.00 C ATOM 941 C ASN A 64 0.516 3.010 -3.495 1.00 0.00 C ATOM 942 O ASN A 64 0.442 2.391 -2.433 1.00 0.00 O ATOM 943 CB ASN A 64 2.399 2.306 -4.983 1.00 0.00 C ATOM 944 CG ASN A 64 3.860 2.505 -5.339 1.00 0.00 C ATOM 945 OD1 ASN A 64 4.705 1.663 -5.034 1.00 0.00 O ATOM 946 ND2 ASN A 64 4.164 3.623 -5.987 1.00 0.00 N ATOM 0 H ASN A 64 3.154 2.925 -2.515 1.00 0.00 H new ATOM 0 HA ASN A 64 1.710 4.321 -4.688 1.00 0.00 H new ATOM 0 HB2 ASN A 64 2.279 1.348 -4.477 1.00 0.00 H new ATOM 0 HB3 ASN A 64 1.808 2.259 -5.898 1.00 0.00 H new ATOM 0 HD21 ASN A 64 5.131 3.812 -6.252 1.00 0.00 H new ATOM 0 HD22 ASN A 64 3.431 4.293 -6.219 1.00 0.00 H new ATOM 953 N PRO A 65 -0.573 3.360 -4.196 1.00 0.00 N ATOM 954 CA PRO A 65 -1.934 3.036 -3.758 1.00 0.00 C ATOM 955 C PRO A 65 -2.233 1.543 -3.853 1.00 0.00 C ATOM 956 O PRO A 65 -2.230 0.968 -4.940 1.00 0.00 O ATOM 957 CB PRO A 65 -2.816 3.820 -4.732 1.00 0.00 C ATOM 958 CG PRO A 65 -1.978 3.986 -5.953 1.00 0.00 C ATOM 959 CD PRO A 65 -0.559 4.099 -5.469 1.00 0.00 C ATOM 0 HA PRO A 65 -2.098 3.293 -2.712 1.00 0.00 H new ATOM 0 HB2 PRO A 65 -3.737 3.281 -4.954 1.00 0.00 H new ATOM 0 HB3 PRO A 65 -3.105 4.785 -4.316 1.00 0.00 H new ATOM 0 HG2 PRO A 65 -2.095 3.136 -6.625 1.00 0.00 H new ATOM 0 HG3 PRO A 65 -2.272 4.875 -6.510 1.00 0.00 H new ATOM 0 HD2 PRO A 65 0.144 3.663 -6.179 1.00 0.00 H new ATOM 0 HD3 PRO A 65 -0.265 5.139 -5.327 1.00 0.00 H new ATOM 967 N ALA A 66 -2.490 0.922 -2.706 1.00 0.00 N ATOM 968 CA ALA A 66 -2.794 -0.503 -2.660 1.00 0.00 C ATOM 969 C ALA A 66 -4.294 -0.748 -2.773 1.00 0.00 C ATOM 970 O ALA A 66 -4.833 -1.661 -2.147 1.00 0.00 O ATOM 971 CB ALA A 66 -2.251 -1.117 -1.378 1.00 0.00 C ATOM 0 H ALA A 66 -2.494 1.384 -1.796 1.00 0.00 H new ATOM 0 HA ALA A 66 -2.310 -0.981 -3.512 1.00 0.00 H new ATOM 0 HB1 ALA A 66 -2.485 -2.181 -1.357 1.00 0.00 H new ATOM 0 HB2 ALA A 66 -1.170 -0.982 -1.340 1.00 0.00 H new ATOM 0 HB3 ALA A 66 -2.708 -0.628 -0.518 1.00 0.00 H new ATOM 977 N LYS A 67 -4.965 0.072 -3.575 1.00 0.00 N ATOM 978 CA LYS A 67 -6.404 -0.056 -3.771 1.00 0.00 C ATOM 979 C LYS A 67 -6.777 -1.488 -4.142 1.00 0.00 C ATOM 980 O LYS A 67 -7.656 -2.088 -3.524 1.00 0.00 O ATOM 981 CB LYS A 67 -6.878 0.905 -4.864 1.00 0.00 C ATOM 982 CG LYS A 67 -6.144 0.735 -6.183 1.00 0.00 C ATOM 983 CD LYS A 67 -6.477 1.856 -7.154 1.00 0.00 C ATOM 984 CE LYS A 67 -6.324 1.405 -8.599 1.00 0.00 C ATOM 985 NZ LYS A 67 -6.753 2.460 -9.558 1.00 0.00 N ATOM 0 H LYS A 67 -4.534 0.833 -4.100 1.00 0.00 H new ATOM 0 HA LYS A 67 -6.897 0.198 -2.833 1.00 0.00 H new ATOM 0 HB2 LYS A 67 -7.945 0.756 -5.030 1.00 0.00 H new ATOM 0 HB3 LYS A 67 -6.750 1.930 -4.516 1.00 0.00 H new ATOM 0 HG2 LYS A 67 -5.069 0.716 -6.003 1.00 0.00 H new ATOM 0 HG3 LYS A 67 -6.410 -0.224 -6.628 1.00 0.00 H new ATOM 0 HD2 LYS A 67 -7.499 2.195 -6.984 1.00 0.00 H new ATOM 0 HD3 LYS A 67 -5.823 2.708 -6.966 1.00 0.00 H new ATOM 0 HE2 LYS A 67 -5.283 1.143 -8.789 1.00 0.00 H new ATOM 0 HE3 LYS A 67 -6.915 0.504 -8.763 1.00 0.00 H new ATOM 0 HZ1 LYS A 67 -6.633 2.114 -10.531 1.00 0.00 H new ATOM 0 HZ2 LYS A 67 -7.753 2.692 -9.394 1.00 0.00 H new ATOM 0 HZ3 LYS A 67 -6.172 3.312 -9.420 1.00 0.00 H new ATOM 999 N GLU A 68 -6.103 -2.028 -5.152 1.00 0.00 N ATOM 1000 CA GLU A 68 -6.365 -3.390 -5.603 1.00 0.00 C ATOM 1001 C GLU A 68 -6.427 -4.352 -4.420 1.00 0.00 C ATOM 1002 O GLU A 68 -7.258 -5.260 -4.386 1.00 0.00 O ATOM 1003 CB GLU A 68 -5.284 -3.842 -6.586 1.00 0.00 C ATOM 1004 CG GLU A 68 -5.485 -3.314 -7.997 1.00 0.00 C ATOM 1005 CD GLU A 68 -6.329 -4.240 -8.852 1.00 0.00 C ATOM 1006 OE1 GLU A 68 -5.823 -5.312 -9.243 1.00 0.00 O ATOM 1007 OE2 GLU A 68 -7.496 -3.891 -9.128 1.00 0.00 O ATOM 0 H GLU A 68 -5.372 -1.544 -5.673 1.00 0.00 H new ATOM 0 HA GLU A 68 -7.331 -3.399 -6.108 1.00 0.00 H new ATOM 0 HB2 GLU A 68 -4.311 -3.514 -6.219 1.00 0.00 H new ATOM 0 HB3 GLU A 68 -5.263 -4.931 -6.614 1.00 0.00 H new ATOM 0 HG2 GLU A 68 -5.961 -2.335 -7.950 1.00 0.00 H new ATOM 0 HG3 GLU A 68 -4.513 -3.174 -8.470 1.00 0.00 H new ATOM 1014 N LEU A 69 -5.541 -4.147 -3.451 1.00 0.00 N ATOM 1015 CA LEU A 69 -5.493 -4.996 -2.266 1.00 0.00 C ATOM 1016 C LEU A 69 -6.701 -4.748 -1.369 1.00 0.00 C ATOM 1017 O LEU A 69 -7.282 -5.683 -0.820 1.00 0.00 O ATOM 1018 CB LEU A 69 -4.202 -4.742 -1.485 1.00 0.00 C ATOM 1019 CG LEU A 69 -4.237 -5.097 0.002 1.00 0.00 C ATOM 1020 CD1 LEU A 69 -3.905 -6.567 0.208 1.00 0.00 C ATOM 1021 CD2 LEU A 69 -3.273 -4.216 0.784 1.00 0.00 C ATOM 0 H LEU A 69 -4.846 -3.400 -3.463 1.00 0.00 H new ATOM 0 HA LEU A 69 -5.514 -6.036 -2.593 1.00 0.00 H new ATOM 0 HB2 LEU A 69 -3.399 -5.310 -1.955 1.00 0.00 H new ATOM 0 HB3 LEU A 69 -3.945 -3.687 -1.580 1.00 0.00 H new ATOM 0 HG LEU A 69 -5.245 -4.918 0.375 1.00 0.00 H new ATOM 0 HD11 LEU A 69 -3.935 -6.801 1.272 1.00 0.00 H new ATOM 0 HD12 LEU A 69 -4.634 -7.182 -0.319 1.00 0.00 H new ATOM 0 HD13 LEU A 69 -2.908 -6.773 -0.181 1.00 0.00 H new ATOM 0 HD21 LEU A 69 -3.311 -4.483 1.840 1.00 0.00 H new ATOM 0 HD22 LEU A 69 -2.260 -4.363 0.409 1.00 0.00 H new ATOM 0 HD23 LEU A 69 -3.556 -3.170 0.663 1.00 0.00 H new ATOM 1033 N MET A 70 -7.075 -3.480 -1.227 1.00 0.00 N ATOM 1034 CA MET A 70 -8.217 -3.109 -0.399 1.00 0.00 C ATOM 1035 C MET A 70 -9.499 -3.748 -0.923 1.00 0.00 C ATOM 1036 O MET A 70 -10.382 -4.117 -0.149 1.00 0.00 O ATOM 1037 CB MET A 70 -8.372 -1.588 -0.358 1.00 0.00 C ATOM 1038 CG MET A 70 -7.340 -0.896 0.518 1.00 0.00 C ATOM 1039 SD MET A 70 -5.787 -1.808 0.616 1.00 0.00 S ATOM 1040 CE MET A 70 -5.883 -2.462 2.280 1.00 0.00 C ATOM 0 H MET A 70 -6.604 -2.693 -1.674 1.00 0.00 H new ATOM 0 HA MET A 70 -8.036 -3.476 0.611 1.00 0.00 H new ATOM 0 HB2 MET A 70 -8.297 -1.196 -1.372 1.00 0.00 H new ATOM 0 HB3 MET A 70 -9.369 -1.342 0.006 1.00 0.00 H new ATOM 0 HG2 MET A 70 -7.146 0.102 0.125 1.00 0.00 H new ATOM 0 HG3 MET A 70 -7.747 -0.770 1.521 1.00 0.00 H new ATOM 0 HE1 MET A 70 -4.949 -2.260 2.805 1.00 0.00 H new ATOM 0 HE2 MET A 70 -6.708 -1.986 2.811 1.00 0.00 H new ATOM 0 HE3 MET A 70 -6.051 -3.538 2.239 1.00 0.00 H new