USER MOD reduce.3.24.130724 H: found=0, std=0, add=334, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 333 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 39 THR OG1 : rot 130:sc= 0.661 USER MOD Set 1.2: A 45 THR OG1 : rot 42:sc= -0.16! USER MOD Single : A 14 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 16 MET CE :methyl -138:sc=-0.00576 (180deg=-0.798) USER MOD Single : A 18 HIS : no HE2:sc= -1.29! C(o=-1.3!,f=-2.3!) USER MOD Single : A 19 GLN : amide:sc=-0.00606 X(o=-0.0061,f=0) USER MOD Single : A 21 GLN : amide:sc= -0.158 K(o=-0.16,f=-1.4!) USER MOD Single : A 23 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 26 GLN : amide:sc= 0 K(o=0,f=-0.99) USER MOD Single : A 29 TYR OH : rot 12:sc= 0.89 USER MOD Single : A 30 HIS : no HD1:sc= -3.82! C(o=-3.8!,f=-3.2!) USER MOD Single : A 34 GLN : amide:sc= -3.96! C(o=-4!,f=-6!) USER MOD Single : A 37 GLN : amide:sc= 0 X(o=0,f=-0.23) USER MOD Single : A 41 SER OG : rot 53:sc= 1.22 USER MOD Single : A 46 THR OG1 : rot -105:sc= 1.02 USER MOD Single : A 48 ASN : amide:sc= -4.85! K(o=-4.9!,f=-1.9) USER MOD ----------------------------------------------------------------- ATOM 148 N ASN A 14 -7.437 -1.421 -2.620 1.00 0.00 N ATOM 149 CA ASN A 14 -7.074 -0.944 -3.944 1.00 0.00 C ATOM 150 C ASN A 14 -7.158 0.583 -3.972 1.00 0.00 C ATOM 151 O ASN A 14 -6.244 1.249 -4.455 1.00 0.00 O ATOM 152 CB ASN A 14 -8.030 -1.490 -5.007 1.00 0.00 C ATOM 153 CG ASN A 14 -7.291 -1.772 -6.317 1.00 0.00 C ATOM 154 OD1 ASN A 14 -7.011 -0.884 -7.106 1.00 0.00 O ATOM 155 ND2 ASN A 14 -6.990 -3.054 -6.503 1.00 0.00 N ATOM 0 HA ASN A 14 -6.062 -1.285 -4.160 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -8.497 -2.406 -4.645 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -8.831 -0.772 -5.184 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -6.495 -3.345 -7.346 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -7.254 -3.747 -5.802 1.00 0.00 H new ATOM 162 N ALA A 15 -8.263 1.093 -3.449 1.00 0.00 N ATOM 163 CA ALA A 15 -8.477 2.530 -3.408 1.00 0.00 C ATOM 164 C ALA A 15 -7.408 3.176 -2.524 1.00 0.00 C ATOM 165 O ALA A 15 -6.740 4.120 -2.943 1.00 0.00 O ATOM 166 CB ALA A 15 -9.896 2.820 -2.913 1.00 0.00 C ATOM 0 H ALA A 15 -9.020 0.537 -3.050 1.00 0.00 H new ATOM 0 HA ALA A 15 -8.384 2.961 -4.405 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -10.057 3.898 -2.882 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -10.618 2.364 -3.591 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -10.025 2.405 -1.913 1.00 0.00 H new ATOM 172 N MET A 16 -7.279 2.641 -1.319 1.00 0.00 N ATOM 173 CA MET A 16 -6.303 3.154 -0.373 1.00 0.00 C ATOM 174 C MET A 16 -4.939 3.343 -1.041 1.00 0.00 C ATOM 175 O MET A 16 -4.283 4.363 -0.842 1.00 0.00 O ATOM 176 CB MET A 16 -6.167 2.180 0.799 1.00 0.00 C ATOM 177 CG MET A 16 -7.420 2.200 1.677 1.00 0.00 C ATOM 178 SD MET A 16 -6.973 1.931 3.384 1.00 0.00 S ATOM 179 CE MET A 16 -6.245 0.306 3.261 1.00 0.00 C ATOM 0 H MET A 16 -7.834 1.857 -0.976 1.00 0.00 H new ATOM 0 HA MET A 16 -6.648 4.123 -0.013 1.00 0.00 H new ATOM 0 HB2 MET A 16 -6.000 1.171 0.421 1.00 0.00 H new ATOM 0 HB3 MET A 16 -5.295 2.445 1.397 1.00 0.00 H new ATOM 0 HG2 MET A 16 -7.932 3.157 1.573 1.00 0.00 H new ATOM 0 HG3 MET A 16 -8.116 1.428 1.349 1.00 0.00 H new ATOM 0 HE1 MET A 16 -6.572 -0.304 4.103 1.00 0.00 H new ATOM 0 HE2 MET A 16 -6.559 -0.164 2.329 1.00 0.00 H new ATOM 0 HE3 MET A 16 -5.159 0.392 3.276 1.00 0.00 H new ATOM 189 N ALA A 17 -4.554 2.343 -1.820 1.00 0.00 N ATOM 190 CA ALA A 17 -3.281 2.386 -2.519 1.00 0.00 C ATOM 191 C ALA A 17 -3.232 3.632 -3.405 1.00 0.00 C ATOM 192 O ALA A 17 -2.304 4.433 -3.305 1.00 0.00 O ATOM 193 CB ALA A 17 -3.093 1.095 -3.318 1.00 0.00 C ATOM 0 H ALA A 17 -5.101 1.498 -1.983 1.00 0.00 H new ATOM 0 HA ALA A 17 -2.456 2.453 -1.810 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -2.138 1.127 -3.842 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -3.106 0.242 -2.639 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -3.901 0.994 -4.042 1.00 0.00 H new ATOM 199 N HIS A 18 -4.243 3.757 -4.252 1.00 0.00 N ATOM 200 CA HIS A 18 -4.327 4.892 -5.155 1.00 0.00 C ATOM 201 C HIS A 18 -3.894 6.163 -4.423 1.00 0.00 C ATOM 202 O HIS A 18 -2.911 6.798 -4.802 1.00 0.00 O ATOM 203 CB HIS A 18 -5.728 5.003 -5.759 1.00 0.00 C ATOM 204 CG HIS A 18 -6.168 6.422 -6.033 1.00 0.00 C ATOM 205 ND1 HIS A 18 -5.314 7.387 -6.537 1.00 0.00 N ATOM 206 CD2 HIS A 18 -7.379 7.027 -5.870 1.00 0.00 C ATOM 207 CE1 HIS A 18 -5.991 8.519 -6.666 1.00 0.00 C ATOM 208 NE2 HIS A 18 -7.271 8.294 -6.252 1.00 0.00 N ATOM 0 H HIS A 18 -5.011 3.091 -4.332 1.00 0.00 H new ATOM 0 HA HIS A 18 -3.644 4.747 -5.992 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -5.757 4.438 -6.691 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -6.443 4.536 -5.081 1.00 0.00 H new ATOM 0 HD1 HIS A 18 -4.330 7.250 -6.770 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -8.275 6.555 -5.494 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -5.598 9.455 -7.034 1.00 0.00 H new ATOM 216 N GLN A 19 -4.649 6.497 -3.386 1.00 0.00 N ATOM 217 CA GLN A 19 -4.356 7.681 -2.597 1.00 0.00 C ATOM 218 C GLN A 19 -2.866 7.735 -2.254 1.00 0.00 C ATOM 219 O GLN A 19 -2.236 8.786 -2.369 1.00 0.00 O ATOM 220 CB GLN A 19 -5.212 7.722 -1.330 1.00 0.00 C ATOM 221 CG GLN A 19 -6.655 8.111 -1.655 1.00 0.00 C ATOM 222 CD GLN A 19 -7.272 8.928 -0.518 1.00 0.00 C ATOM 223 OE1 GLN A 19 -7.540 8.431 0.564 1.00 0.00 O ATOM 224 NE2 GLN A 19 -7.482 10.206 -0.822 1.00 0.00 N ATOM 0 H GLN A 19 -5.463 5.968 -3.074 1.00 0.00 H new ATOM 0 HA GLN A 19 -4.604 8.560 -3.192 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -5.195 6.746 -0.844 1.00 0.00 H new ATOM 0 HB3 GLN A 19 -4.789 8.437 -0.624 1.00 0.00 H new ATOM 0 HG2 GLN A 19 -6.680 8.689 -2.578 1.00 0.00 H new ATOM 0 HG3 GLN A 19 -7.248 7.212 -1.825 1.00 0.00 H new ATOM 0 HE21 GLN A 19 -7.234 10.558 -1.747 1.00 0.00 H new ATOM 0 HE22 GLN A 19 -7.890 10.834 -0.130 1.00 0.00 H new ATOM 233 N ILE A 20 -2.345 6.590 -1.841 1.00 0.00 N ATOM 234 CA ILE A 20 -0.940 6.493 -1.480 1.00 0.00 C ATOM 235 C ILE A 20 -0.081 6.791 -2.711 1.00 0.00 C ATOM 236 O ILE A 20 0.874 7.563 -2.633 1.00 0.00 O ATOM 237 CB ILE A 20 -0.644 5.137 -0.837 1.00 0.00 C ATOM 238 CG1 ILE A 20 -1.422 4.968 0.470 1.00 0.00 C ATOM 239 CG2 ILE A 20 0.860 4.941 -0.638 1.00 0.00 C ATOM 240 CD1 ILE A 20 -1.272 3.547 1.017 1.00 0.00 C ATOM 0 H ILE A 20 -2.870 5.721 -1.748 1.00 0.00 H new ATOM 0 HA ILE A 20 -0.688 7.238 -0.726 1.00 0.00 H new ATOM 0 HB ILE A 20 -0.983 4.356 -1.517 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -1.062 5.685 1.207 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -2.476 5.187 0.301 1.00 0.00 H new ATOM 0 HG21 ILE A 20 1.043 3.969 -0.179 1.00 0.00 H new ATOM 0 HG22 ILE A 20 1.364 4.987 -1.603 1.00 0.00 H new ATOM 0 HG23 ILE A 20 1.247 5.727 0.011 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -1.834 3.454 1.946 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -1.656 2.834 0.287 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -0.219 3.340 1.208 1.00 0.00 H new ATOM 252 N GLN A 21 -0.451 6.163 -3.817 1.00 0.00 N ATOM 253 CA GLN A 21 0.274 6.351 -5.062 1.00 0.00 C ATOM 254 C GLN A 21 0.459 7.843 -5.349 1.00 0.00 C ATOM 255 O GLN A 21 1.517 8.263 -5.814 1.00 0.00 O ATOM 256 CB GLN A 21 -0.439 5.655 -6.223 1.00 0.00 C ATOM 257 CG GLN A 21 0.547 5.297 -7.337 1.00 0.00 C ATOM 258 CD GLN A 21 -0.060 5.570 -8.715 1.00 0.00 C ATOM 259 OE1 GLN A 21 -1.261 5.718 -8.874 1.00 0.00 O ATOM 260 NE2 GLN A 21 0.833 5.627 -9.698 1.00 0.00 N ATOM 0 H GLN A 21 -1.243 5.523 -3.877 1.00 0.00 H new ATOM 0 HA GLN A 21 1.259 5.895 -4.958 1.00 0.00 H new ATOM 0 HB2 GLN A 21 -0.930 4.751 -5.863 1.00 0.00 H new ATOM 0 HB3 GLN A 21 -1.219 6.306 -6.618 1.00 0.00 H new ATOM 0 HG2 GLN A 21 1.462 5.877 -7.218 1.00 0.00 H new ATOM 0 HG3 GLN A 21 0.823 4.245 -7.259 1.00 0.00 H new ATOM 0 HE21 GLN A 21 1.824 5.494 -9.495 1.00 0.00 H new ATOM 0 HE22 GLN A 21 0.527 5.804 -10.655 1.00 0.00 H new ATOM 269 N GLU A 22 -0.587 8.603 -5.059 1.00 0.00 N ATOM 270 CA GLU A 22 -0.553 10.039 -5.279 1.00 0.00 C ATOM 271 C GLU A 22 0.559 10.678 -4.445 1.00 0.00 C ATOM 272 O GLU A 22 1.509 11.234 -4.993 1.00 0.00 O ATOM 273 CB GLU A 22 -1.909 10.674 -4.964 1.00 0.00 C ATOM 274 CG GLU A 22 -2.912 10.411 -6.089 1.00 0.00 C ATOM 275 CD GLU A 22 -2.993 11.606 -7.041 1.00 0.00 C ATOM 276 OE1 GLU A 22 -3.271 12.716 -6.537 1.00 0.00 O ATOM 277 OE2 GLU A 22 -2.775 11.383 -8.251 1.00 0.00 O ATOM 0 H GLU A 22 -1.463 8.251 -4.674 1.00 0.00 H new ATOM 0 HA GLU A 22 -0.340 10.221 -6.332 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -2.294 10.272 -4.027 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -1.788 11.748 -4.824 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -2.617 9.520 -6.643 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -3.896 10.212 -5.665 1.00 0.00 H new ATOM 284 N MET A 23 0.404 10.577 -3.133 1.00 0.00 N ATOM 285 CA MET A 23 1.383 11.138 -2.218 1.00 0.00 C ATOM 286 C MET A 23 2.757 10.498 -2.425 1.00 0.00 C ATOM 287 O MET A 23 3.783 11.155 -2.259 1.00 0.00 O ATOM 288 CB MET A 23 0.925 10.909 -0.777 1.00 0.00 C ATOM 289 CG MET A 23 -0.099 11.964 -0.353 1.00 0.00 C ATOM 290 SD MET A 23 -0.104 12.130 1.425 1.00 0.00 S ATOM 291 CE MET A 23 -1.207 10.794 1.857 1.00 0.00 C ATOM 0 H MET A 23 -0.385 10.115 -2.682 1.00 0.00 H new ATOM 0 HA MET A 23 1.467 12.206 -2.416 1.00 0.00 H new ATOM 0 HB2 MET A 23 0.488 9.915 -0.684 1.00 0.00 H new ATOM 0 HB3 MET A 23 1.785 10.943 -0.108 1.00 0.00 H new ATOM 0 HG2 MET A 23 0.141 12.922 -0.815 1.00 0.00 H new ATOM 0 HG3 MET A 23 -1.092 11.681 -0.703 1.00 0.00 H new ATOM 0 HE1 MET A 23 -1.323 10.754 2.940 1.00 0.00 H new ATOM 0 HE2 MET A 23 -2.179 10.961 1.394 1.00 0.00 H new ATOM 0 HE3 MET A 23 -0.793 9.851 1.501 1.00 0.00 H new ATOM 301 N PHE A 24 2.732 9.223 -2.785 1.00 0.00 N ATOM 302 CA PHE A 24 3.963 8.486 -3.017 1.00 0.00 C ATOM 303 C PHE A 24 3.885 7.682 -4.316 1.00 0.00 C ATOM 304 O PHE A 24 3.604 6.485 -4.294 1.00 0.00 O ATOM 305 CB PHE A 24 4.134 7.520 -1.843 1.00 0.00 C ATOM 306 CG PHE A 24 3.973 8.175 -0.469 1.00 0.00 C ATOM 307 CD1 PHE A 24 2.745 8.580 -0.048 1.00 0.00 C ATOM 308 CD2 PHE A 24 5.059 8.353 0.330 1.00 0.00 C ATOM 309 CE1 PHE A 24 2.597 9.188 1.227 1.00 0.00 C ATOM 310 CE2 PHE A 24 4.911 8.961 1.605 1.00 0.00 C ATOM 311 CZ PHE A 24 3.683 9.366 2.026 1.00 0.00 C ATOM 0 H PHE A 24 1.879 8.681 -2.922 1.00 0.00 H new ATOM 0 HA PHE A 24 4.801 9.178 -3.100 1.00 0.00 H new ATOM 0 HB2 PHE A 24 3.404 6.716 -1.938 1.00 0.00 H new ATOM 0 HB3 PHE A 24 5.122 7.063 -1.903 1.00 0.00 H new ATOM 0 HD1 PHE A 24 1.883 8.439 -0.683 1.00 0.00 H new ATOM 0 HD2 PHE A 24 6.034 8.032 -0.005 1.00 0.00 H new ATOM 0 HE1 PHE A 24 1.622 9.509 1.562 1.00 0.00 H new ATOM 0 HE2 PHE A 24 5.773 9.102 2.240 1.00 0.00 H new ATOM 0 HZ PHE A 24 3.570 9.829 2.995 1.00 0.00 H new ATOM 321 N PRO A 25 4.144 8.391 -5.447 1.00 0.00 N ATOM 322 CA PRO A 25 4.106 7.756 -6.754 1.00 0.00 C ATOM 323 C PRO A 25 5.343 6.883 -6.976 1.00 0.00 C ATOM 324 O PRO A 25 5.261 5.837 -7.617 1.00 0.00 O ATOM 325 CB PRO A 25 4.003 8.904 -7.746 1.00 0.00 C ATOM 326 CG PRO A 25 4.454 10.146 -6.994 1.00 0.00 C ATOM 327 CD PRO A 25 4.480 9.811 -5.512 1.00 0.00 C ATOM 0 HA PRO A 25 3.264 7.073 -6.866 1.00 0.00 H new ATOM 0 HB2 PRO A 25 4.633 8.725 -8.617 1.00 0.00 H new ATOM 0 HB3 PRO A 25 2.981 9.016 -8.109 1.00 0.00 H new ATOM 0 HG2 PRO A 25 5.442 10.459 -7.332 1.00 0.00 H new ATOM 0 HG3 PRO A 25 3.774 10.976 -7.186 1.00 0.00 H new ATOM 0 HD2 PRO A 25 5.461 10.006 -5.079 1.00 0.00 H new ATOM 0 HD3 PRO A 25 3.761 10.414 -4.957 1.00 0.00 H new ATOM 335 N GLN A 26 6.459 7.346 -6.433 1.00 0.00 N ATOM 336 CA GLN A 26 7.711 6.620 -6.563 1.00 0.00 C ATOM 337 C GLN A 26 7.481 5.122 -6.356 1.00 0.00 C ATOM 338 O GLN A 26 7.880 4.308 -7.187 1.00 0.00 O ATOM 339 CB GLN A 26 8.759 7.154 -5.584 1.00 0.00 C ATOM 340 CG GLN A 26 8.277 7.022 -4.138 1.00 0.00 C ATOM 341 CD GLN A 26 9.153 7.842 -3.190 1.00 0.00 C ATOM 342 OE1 GLN A 26 10.161 8.414 -3.574 1.00 0.00 O ATOM 343 NE2 GLN A 26 8.716 7.867 -1.935 1.00 0.00 N ATOM 0 H GLN A 26 6.523 8.215 -5.902 1.00 0.00 H new ATOM 0 HA GLN A 26 8.093 6.773 -7.572 1.00 0.00 H new ATOM 0 HB2 GLN A 26 9.693 6.606 -5.711 1.00 0.00 H new ATOM 0 HB3 GLN A 26 8.970 8.200 -5.807 1.00 0.00 H new ATOM 0 HG2 GLN A 26 7.242 7.357 -4.064 1.00 0.00 H new ATOM 0 HG3 GLN A 26 8.295 5.974 -3.840 1.00 0.00 H new ATOM 0 HE21 GLN A 26 7.864 7.366 -1.681 1.00 0.00 H new ATOM 0 HE22 GLN A 26 9.232 8.387 -1.226 1.00 0.00 H new ATOM 352 N VAL A 27 6.837 4.803 -5.243 1.00 0.00 N ATOM 353 CA VAL A 27 6.548 3.417 -4.916 1.00 0.00 C ATOM 354 C VAL A 27 5.498 2.876 -5.889 1.00 0.00 C ATOM 355 O VAL A 27 4.559 3.583 -6.251 1.00 0.00 O ATOM 356 CB VAL A 27 6.120 3.303 -3.452 1.00 0.00 C ATOM 357 CG1 VAL A 27 4.719 3.881 -3.243 1.00 0.00 C ATOM 358 CG2 VAL A 27 6.192 1.852 -2.971 1.00 0.00 C ATOM 0 H VAL A 27 6.507 5.481 -4.556 1.00 0.00 H new ATOM 0 HA VAL A 27 7.442 2.804 -5.028 1.00 0.00 H new ATOM 0 HB VAL A 27 6.817 3.890 -2.853 1.00 0.00 H new ATOM 0 HG11 VAL A 27 4.440 3.787 -2.194 1.00 0.00 H new ATOM 0 HG12 VAL A 27 4.713 4.933 -3.527 1.00 0.00 H new ATOM 0 HG13 VAL A 27 4.005 3.335 -3.859 1.00 0.00 H new ATOM 0 HG21 VAL A 27 5.883 1.799 -1.927 1.00 0.00 H new ATOM 0 HG22 VAL A 27 5.530 1.234 -3.578 1.00 0.00 H new ATOM 0 HG23 VAL A 27 7.215 1.488 -3.065 1.00 0.00 H new ATOM 368 N PRO A 28 5.698 1.594 -6.296 1.00 0.00 N ATOM 369 CA PRO A 28 4.780 0.950 -7.220 1.00 0.00 C ATOM 370 C PRO A 28 3.478 0.561 -6.517 1.00 0.00 C ATOM 371 O PRO A 28 3.442 0.435 -5.294 1.00 0.00 O ATOM 372 CB PRO A 28 5.544 -0.248 -7.762 1.00 0.00 C ATOM 373 CG PRO A 28 6.679 -0.497 -6.783 1.00 0.00 C ATOM 374 CD PRO A 28 6.799 0.726 -5.888 1.00 0.00 C ATOM 0 HA PRO A 28 4.469 1.608 -8.032 1.00 0.00 H new ATOM 0 HB2 PRO A 28 4.897 -1.121 -7.839 1.00 0.00 H new ATOM 0 HB3 PRO A 28 5.928 -0.046 -8.762 1.00 0.00 H new ATOM 0 HG2 PRO A 28 6.481 -1.388 -6.187 1.00 0.00 H new ATOM 0 HG3 PRO A 28 7.613 -0.672 -7.317 1.00 0.00 H new ATOM 0 HD2 PRO A 28 6.720 0.455 -4.835 1.00 0.00 H new ATOM 0 HD3 PRO A 28 7.762 1.220 -6.019 1.00 0.00 H new ATOM 382 N TYR A 29 2.440 0.381 -7.321 1.00 0.00 N ATOM 383 CA TYR A 29 1.139 0.009 -6.792 1.00 0.00 C ATOM 384 C TYR A 29 1.131 -1.451 -6.335 1.00 0.00 C ATOM 385 O TYR A 29 0.795 -1.745 -5.188 1.00 0.00 O ATOM 386 CB TYR A 29 0.150 0.175 -7.947 1.00 0.00 C ATOM 387 CG TYR A 29 -1.224 0.695 -7.520 1.00 0.00 C ATOM 388 CD1 TYR A 29 -2.104 -0.142 -6.865 1.00 0.00 C ATOM 389 CD2 TYR A 29 -1.583 1.999 -7.790 1.00 0.00 C ATOM 390 CE1 TYR A 29 -3.398 0.347 -6.463 1.00 0.00 C ATOM 391 CE2 TYR A 29 -2.877 2.488 -7.388 1.00 0.00 C ATOM 392 CZ TYR A 29 -3.720 1.638 -6.744 1.00 0.00 C ATOM 393 OH TYR A 29 -4.942 2.099 -6.364 1.00 0.00 O ATOM 0 H TYR A 29 2.474 0.486 -8.335 1.00 0.00 H new ATOM 0 HA TYR A 29 0.883 0.627 -5.932 1.00 0.00 H new ATOM 0 HB2 TYR A 29 0.575 0.861 -8.680 1.00 0.00 H new ATOM 0 HB3 TYR A 29 0.024 -0.786 -8.445 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -1.823 -1.163 -6.654 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -0.894 2.654 -8.303 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -4.097 -0.297 -5.950 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -3.171 3.507 -7.594 1.00 0.00 H new ATOM 0 HH TYR A 29 -5.360 1.455 -5.755 1.00 0.00 H new ATOM 403 N HIS A 30 1.503 -2.328 -7.256 1.00 0.00 N ATOM 404 CA HIS A 30 1.543 -3.751 -6.962 1.00 0.00 C ATOM 405 C HIS A 30 2.118 -3.970 -5.561 1.00 0.00 C ATOM 406 O HIS A 30 1.618 -4.800 -4.804 1.00 0.00 O ATOM 407 CB HIS A 30 2.315 -4.508 -8.045 1.00 0.00 C ATOM 408 CG HIS A 30 3.660 -3.906 -8.375 1.00 0.00 C ATOM 409 ND1 HIS A 30 3.879 -3.134 -9.502 1.00 0.00 N ATOM 410 CD2 HIS A 30 4.851 -3.970 -7.714 1.00 0.00 C ATOM 411 CE1 HIS A 30 5.149 -2.756 -9.510 1.00 0.00 C ATOM 412 NE2 HIS A 30 5.750 -3.276 -8.401 1.00 0.00 N ATOM 0 H HIS A 30 1.779 -2.081 -8.206 1.00 0.00 H new ATOM 0 HA HIS A 30 0.531 -4.156 -6.969 1.00 0.00 H new ATOM 0 HB2 HIS A 30 2.459 -5.539 -7.721 1.00 0.00 H new ATOM 0 HB3 HIS A 30 1.711 -4.541 -8.952 1.00 0.00 H new ATOM 0 HD2 HIS A 30 5.032 -4.496 -6.788 1.00 0.00 H new ATOM 0 HE1 HIS A 30 5.625 -2.144 -10.262 1.00 0.00 H new ATOM 0 HE2 HIS A 30 6.729 -3.152 -8.142 1.00 0.00 H new ATOM 420 N LEU A 31 3.160 -3.210 -5.259 1.00 0.00 N ATOM 421 CA LEU A 31 3.809 -3.311 -3.962 1.00 0.00 C ATOM 422 C LEU A 31 2.868 -2.772 -2.883 1.00 0.00 C ATOM 423 O LEU A 31 2.493 -3.496 -1.963 1.00 0.00 O ATOM 424 CB LEU A 31 5.173 -2.619 -3.990 1.00 0.00 C ATOM 425 CG LEU A 31 6.376 -3.520 -4.280 1.00 0.00 C ATOM 426 CD1 LEU A 31 7.663 -2.699 -4.383 1.00 0.00 C ATOM 427 CD2 LEU A 31 6.489 -4.635 -3.239 1.00 0.00 C ATOM 0 H LEU A 31 3.571 -2.522 -5.889 1.00 0.00 H new ATOM 0 HA LEU A 31 4.012 -4.354 -3.717 1.00 0.00 H new ATOM 0 HB2 LEU A 31 5.144 -1.832 -4.743 1.00 0.00 H new ATOM 0 HB3 LEU A 31 5.332 -2.133 -3.027 1.00 0.00 H new ATOM 0 HG LEU A 31 6.220 -3.998 -5.247 1.00 0.00 H new ATOM 0 HD11 LEU A 31 8.503 -3.363 -4.589 1.00 0.00 H new ATOM 0 HD12 LEU A 31 7.568 -1.973 -5.190 1.00 0.00 H new ATOM 0 HD13 LEU A 31 7.837 -2.176 -3.443 1.00 0.00 H new ATOM 0 HD21 LEU A 31 7.352 -5.261 -3.468 1.00 0.00 H new ATOM 0 HD22 LEU A 31 6.611 -4.197 -2.248 1.00 0.00 H new ATOM 0 HD23 LEU A 31 5.585 -5.243 -3.258 1.00 0.00 H new ATOM 439 N VAL A 32 2.513 -1.504 -3.032 1.00 0.00 N ATOM 440 CA VAL A 32 1.623 -0.859 -2.082 1.00 0.00 C ATOM 441 C VAL A 32 0.483 -1.815 -1.727 1.00 0.00 C ATOM 442 O VAL A 32 0.287 -2.147 -0.559 1.00 0.00 O ATOM 443 CB VAL A 32 1.131 0.475 -2.648 1.00 0.00 C ATOM 444 CG1 VAL A 32 -0.133 0.944 -1.924 1.00 0.00 C ATOM 445 CG2 VAL A 32 2.228 1.538 -2.580 1.00 0.00 C ATOM 0 H VAL A 32 2.826 -0.906 -3.797 1.00 0.00 H new ATOM 0 HA VAL A 32 2.153 -0.629 -1.158 1.00 0.00 H new ATOM 0 HB VAL A 32 0.879 0.321 -3.697 1.00 0.00 H new ATOM 0 HG11 VAL A 32 -0.462 1.894 -2.345 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -0.920 0.200 -2.047 1.00 0.00 H new ATOM 0 HG13 VAL A 32 0.082 1.072 -0.863 1.00 0.00 H new ATOM 0 HG21 VAL A 32 1.852 2.476 -2.989 1.00 0.00 H new ATOM 0 HG22 VAL A 32 2.526 1.688 -1.542 1.00 0.00 H new ATOM 0 HG23 VAL A 32 3.090 1.209 -3.161 1.00 0.00 H new ATOM 455 N LEU A 33 -0.238 -2.233 -2.757 1.00 0.00 N ATOM 456 CA LEU A 33 -1.354 -3.145 -2.568 1.00 0.00 C ATOM 457 C LEU A 33 -0.972 -4.202 -1.531 1.00 0.00 C ATOM 458 O LEU A 33 -1.488 -4.196 -0.414 1.00 0.00 O ATOM 459 CB LEU A 33 -1.799 -3.732 -3.909 1.00 0.00 C ATOM 460 CG LEU A 33 -2.818 -2.907 -4.697 1.00 0.00 C ATOM 461 CD1 LEU A 33 -3.094 -3.536 -6.064 1.00 0.00 C ATOM 462 CD2 LEU A 33 -4.101 -2.704 -3.890 1.00 0.00 C ATOM 0 H LEU A 33 -0.071 -1.957 -3.725 1.00 0.00 H new ATOM 0 HA LEU A 33 -2.220 -2.612 -2.177 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -0.916 -3.873 -4.532 1.00 0.00 H new ATOM 0 HB3 LEU A 33 -2.223 -4.720 -3.728 1.00 0.00 H new ATOM 0 HG LEU A 33 -2.392 -1.920 -4.877 1.00 0.00 H new ATOM 0 HD11 LEU A 33 -3.822 -2.930 -6.603 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -2.167 -3.585 -6.636 1.00 0.00 H new ATOM 0 HD13 LEU A 33 -3.490 -4.542 -5.928 1.00 0.00 H new ATOM 0 HD21 LEU A 33 -4.808 -2.114 -4.473 1.00 0.00 H new ATOM 0 HD22 LEU A 33 -4.542 -3.673 -3.657 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -3.869 -2.179 -2.963 1.00 0.00 H new ATOM 474 N GLN A 34 -0.072 -5.086 -1.936 1.00 0.00 N ATOM 475 CA GLN A 34 0.385 -6.148 -1.055 1.00 0.00 C ATOM 476 C GLN A 34 0.554 -5.619 0.370 1.00 0.00 C ATOM 477 O GLN A 34 -0.189 -6.004 1.272 1.00 0.00 O ATOM 478 CB GLN A 34 1.687 -6.765 -1.570 1.00 0.00 C ATOM 479 CG GLN A 34 1.857 -8.195 -1.053 1.00 0.00 C ATOM 480 CD GLN A 34 3.117 -8.321 -0.195 1.00 0.00 C ATOM 481 OE1 GLN A 34 3.282 -7.654 0.813 1.00 0.00 O ATOM 482 NE2 GLN A 34 3.994 -9.213 -0.649 1.00 0.00 N ATOM 0 H GLN A 34 0.353 -5.089 -2.863 1.00 0.00 H new ATOM 0 HA GLN A 34 -0.370 -6.934 -1.042 1.00 0.00 H new ATOM 0 HB2 GLN A 34 1.687 -6.766 -2.660 1.00 0.00 H new ATOM 0 HB3 GLN A 34 2.533 -6.156 -1.252 1.00 0.00 H new ATOM 0 HG2 GLN A 34 0.983 -8.480 -0.467 1.00 0.00 H new ATOM 0 HG3 GLN A 34 1.915 -8.885 -1.895 1.00 0.00 H new ATOM 0 HE21 GLN A 34 3.793 -9.738 -1.500 1.00 0.00 H new ATOM 0 HE22 GLN A 34 4.867 -9.372 -0.146 1.00 0.00 H new ATOM 491 N ASP A 35 1.536 -4.744 0.530 1.00 0.00 N ATOM 492 CA ASP A 35 1.813 -4.158 1.831 1.00 0.00 C ATOM 493 C ASP A 35 0.495 -3.748 2.491 1.00 0.00 C ATOM 494 O ASP A 35 0.305 -3.955 3.688 1.00 0.00 O ATOM 495 CB ASP A 35 2.684 -2.908 1.697 1.00 0.00 C ATOM 496 CG ASP A 35 3.546 -2.587 2.920 1.00 0.00 C ATOM 497 OD1 ASP A 35 4.498 -3.360 3.162 1.00 0.00 O ATOM 498 OD2 ASP A 35 3.233 -1.576 3.586 1.00 0.00 O ATOM 0 H ASP A 35 2.150 -4.426 -0.220 1.00 0.00 H new ATOM 0 HA ASP A 35 2.338 -4.901 2.431 1.00 0.00 H new ATOM 0 HB2 ASP A 35 3.337 -3.029 0.833 1.00 0.00 H new ATOM 0 HB3 ASP A 35 2.039 -2.054 1.492 1.00 0.00 H new ATOM 503 N LEU A 36 -0.382 -3.173 1.681 1.00 0.00 N ATOM 504 CA LEU A 36 -1.677 -2.732 2.171 1.00 0.00 C ATOM 505 C LEU A 36 -2.418 -3.922 2.784 1.00 0.00 C ATOM 506 O LEU A 36 -3.011 -3.804 3.855 1.00 0.00 O ATOM 507 CB LEU A 36 -2.458 -2.026 1.061 1.00 0.00 C ATOM 508 CG LEU A 36 -2.852 -0.574 1.337 1.00 0.00 C ATOM 509 CD1 LEU A 36 -1.636 0.350 1.255 1.00 0.00 C ATOM 510 CD2 LEU A 36 -3.978 -0.124 0.404 1.00 0.00 C ATOM 0 H LEU A 36 -0.221 -3.002 0.688 1.00 0.00 H new ATOM 0 HA LEU A 36 -1.553 -1.992 2.962 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -1.860 -2.052 0.150 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -3.365 -2.597 0.863 1.00 0.00 H new ATOM 0 HG LEU A 36 -3.234 -0.512 2.356 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -1.945 1.376 1.455 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -0.895 0.043 1.993 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -1.200 0.290 0.258 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -4.239 0.912 0.622 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -3.647 -0.205 -0.631 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -4.852 -0.758 0.556 1.00 0.00 H new ATOM 522 N GLN A 37 -2.359 -5.042 2.078 1.00 0.00 N ATOM 523 CA GLN A 37 -3.018 -6.252 2.539 1.00 0.00 C ATOM 524 C GLN A 37 -2.362 -6.755 3.826 1.00 0.00 C ATOM 525 O GLN A 37 -2.881 -7.660 4.479 1.00 0.00 O ATOM 526 CB GLN A 37 -3.000 -7.333 1.456 1.00 0.00 C ATOM 527 CG GLN A 37 -4.176 -7.163 0.493 1.00 0.00 C ATOM 528 CD GLN A 37 -4.751 -8.522 0.085 1.00 0.00 C ATOM 529 OE1 GLN A 37 -4.042 -9.502 -0.075 1.00 0.00 O ATOM 530 NE2 GLN A 37 -6.071 -8.525 -0.074 1.00 0.00 N ATOM 0 H GLN A 37 -1.865 -5.137 1.191 1.00 0.00 H new ATOM 0 HA GLN A 37 -4.060 -6.016 2.753 1.00 0.00 H new ATOM 0 HB2 GLN A 37 -2.062 -7.283 0.903 1.00 0.00 H new ATOM 0 HB3 GLN A 37 -3.045 -8.318 1.920 1.00 0.00 H new ATOM 0 HG2 GLN A 37 -4.953 -6.562 0.965 1.00 0.00 H new ATOM 0 HG3 GLN A 37 -3.849 -6.621 -0.394 1.00 0.00 H new ATOM 0 HE21 GLN A 37 -6.605 -7.669 0.076 1.00 0.00 H new ATOM 0 HE22 GLN A 37 -6.550 -9.383 -0.346 1.00 0.00 H new ATOM 539 N LEU A 38 -1.231 -6.148 4.153 1.00 0.00 N ATOM 540 CA LEU A 38 -0.499 -6.523 5.351 1.00 0.00 C ATOM 541 C LEU A 38 -0.701 -5.451 6.424 1.00 0.00 C ATOM 542 O LEU A 38 -1.254 -5.728 7.487 1.00 0.00 O ATOM 543 CB LEU A 38 0.970 -6.792 5.019 1.00 0.00 C ATOM 544 CG LEU A 38 1.253 -7.328 3.614 1.00 0.00 C ATOM 545 CD1 LEU A 38 2.670 -7.897 3.520 1.00 0.00 C ATOM 546 CD2 LEU A 38 0.196 -8.351 3.194 1.00 0.00 C ATOM 0 H LEU A 38 -0.803 -5.399 3.609 1.00 0.00 H new ATOM 0 HA LEU A 38 -0.886 -7.457 5.757 1.00 0.00 H new ATOM 0 HB2 LEU A 38 1.528 -5.865 5.152 1.00 0.00 H new ATOM 0 HB3 LEU A 38 1.361 -7.506 5.744 1.00 0.00 H new ATOM 0 HG LEU A 38 1.192 -6.496 2.912 1.00 0.00 H new ATOM 0 HD11 LEU A 38 2.846 -8.271 2.511 1.00 0.00 H new ATOM 0 HD12 LEU A 38 3.393 -7.113 3.747 1.00 0.00 H new ATOM 0 HD13 LEU A 38 2.783 -8.713 4.234 1.00 0.00 H new ATOM 0 HD21 LEU A 38 0.421 -8.716 2.192 1.00 0.00 H new ATOM 0 HD22 LEU A 38 0.200 -9.187 3.894 1.00 0.00 H new ATOM 0 HD23 LEU A 38 -0.787 -7.880 3.197 1.00 0.00 H new ATOM 558 N THR A 39 -0.241 -4.249 6.108 1.00 0.00 N ATOM 559 CA THR A 39 -0.364 -3.134 7.031 1.00 0.00 C ATOM 560 C THR A 39 -1.836 -2.766 7.230 1.00 0.00 C ATOM 561 O THR A 39 -2.245 -2.397 8.329 1.00 0.00 O ATOM 562 CB THR A 39 0.484 -1.980 6.495 1.00 0.00 C ATOM 563 OG1 THR A 39 0.094 -1.869 5.129 1.00 0.00 O ATOM 564 CG2 THR A 39 1.973 -2.327 6.431 1.00 0.00 C ATOM 0 H THR A 39 0.218 -4.023 5.225 1.00 0.00 H new ATOM 0 HA THR A 39 0.009 -3.397 8.021 1.00 0.00 H new ATOM 0 HB THR A 39 0.343 -1.103 7.126 1.00 0.00 H new ATOM 0 HG1 THR A 39 -0.131 -0.937 4.928 1.00 0.00 H new ATOM 0 HG21 THR A 39 2.529 -1.473 6.044 1.00 0.00 H new ATOM 0 HG22 THR A 39 2.333 -2.571 7.430 1.00 0.00 H new ATOM 0 HG23 THR A 39 2.119 -3.184 5.773 1.00 0.00 H new ATOM 572 N ARG A 40 -2.592 -2.880 6.148 1.00 0.00 N ATOM 573 CA ARG A 40 -4.010 -2.564 6.189 1.00 0.00 C ATOM 574 C ARG A 40 -4.223 -1.150 6.733 1.00 0.00 C ATOM 575 O ARG A 40 -5.175 -0.903 7.472 1.00 0.00 O ATOM 576 CB ARG A 40 -4.771 -3.561 7.065 1.00 0.00 C ATOM 577 CG ARG A 40 -4.780 -4.953 6.431 1.00 0.00 C ATOM 578 CD ARG A 40 -4.017 -5.956 7.300 1.00 0.00 C ATOM 579 NE ARG A 40 -4.957 -6.939 7.882 1.00 0.00 N ATOM 580 CZ ARG A 40 -4.621 -7.837 8.818 1.00 0.00 C ATOM 581 NH1 ARG A 40 -3.366 -7.881 9.284 1.00 0.00 N ATOM 582 NH2 ARG A 40 -5.540 -8.691 9.288 1.00 0.00 N ATOM 0 H ARG A 40 -2.250 -3.187 5.238 1.00 0.00 H new ATOM 0 HA ARG A 40 -4.394 -2.626 5.171 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -4.310 -3.610 8.051 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -5.795 -3.216 7.209 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -5.808 -5.290 6.298 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -4.329 -4.908 5.440 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -3.265 -6.470 6.701 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -3.488 -5.432 8.095 1.00 0.00 H new ATOM 0 HE ARG A 40 -5.921 -6.933 7.550 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -2.666 -7.231 8.926 1.00 0.00 H new ATOM 0 HH12 ARG A 40 -3.110 -8.565 9.997 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -6.496 -8.658 8.933 1.00 0.00 H new ATOM 0 HH22 ARG A 40 -5.284 -9.374 10.001 1.00 0.00 H new ATOM 596 N SER A 41 -3.321 -0.260 6.347 1.00 0.00 N ATOM 597 CA SER A 41 -3.398 1.123 6.788 1.00 0.00 C ATOM 598 C SER A 41 -2.364 1.968 6.041 1.00 0.00 C ATOM 599 O SER A 41 -1.177 1.928 6.360 1.00 0.00 O ATOM 600 CB SER A 41 -3.182 1.232 8.299 1.00 0.00 C ATOM 601 OG SER A 41 -4.379 0.979 9.029 1.00 0.00 O ATOM 0 H SER A 41 -2.533 -0.469 5.734 1.00 0.00 H new ATOM 0 HA SER A 41 -4.396 1.499 6.563 1.00 0.00 H new ATOM 0 HB2 SER A 41 -2.413 0.524 8.607 1.00 0.00 H new ATOM 0 HB3 SER A 41 -2.813 2.229 8.542 1.00 0.00 H new ATOM 0 HG SER A 41 -4.756 0.118 8.751 1.00 0.00 H new ATOM 607 N VAL A 42 -2.853 2.714 5.062 1.00 0.00 N ATOM 608 CA VAL A 42 -1.987 3.568 4.267 1.00 0.00 C ATOM 609 C VAL A 42 -0.948 4.223 5.180 1.00 0.00 C ATOM 610 O VAL A 42 0.167 4.515 4.748 1.00 0.00 O ATOM 611 CB VAL A 42 -2.825 4.584 3.488 1.00 0.00 C ATOM 612 CG1 VAL A 42 -4.008 3.904 2.797 1.00 0.00 C ATOM 613 CG2 VAL A 42 -3.299 5.717 4.400 1.00 0.00 C ATOM 0 H VAL A 42 -3.839 2.745 4.801 1.00 0.00 H new ATOM 0 HA VAL A 42 -1.445 2.980 3.527 1.00 0.00 H new ATOM 0 HB VAL A 42 -2.191 5.019 2.715 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -4.587 4.648 2.251 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -3.639 3.150 2.102 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -4.642 3.429 3.545 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -3.892 6.425 3.822 1.00 0.00 H new ATOM 0 HG22 VAL A 42 -3.908 5.306 5.205 1.00 0.00 H new ATOM 0 HG23 VAL A 42 -2.435 6.229 4.824 1.00 0.00 H new ATOM 623 N GLU A 43 -1.351 4.436 6.424 1.00 0.00 N ATOM 624 CA GLU A 43 -0.468 5.052 7.401 1.00 0.00 C ATOM 625 C GLU A 43 0.765 4.176 7.628 1.00 0.00 C ATOM 626 O GLU A 43 1.886 4.586 7.329 1.00 0.00 O ATOM 627 CB GLU A 43 -1.205 5.314 8.716 1.00 0.00 C ATOM 628 CG GLU A 43 -1.143 6.796 9.093 1.00 0.00 C ATOM 629 CD GLU A 43 -1.949 7.073 10.363 1.00 0.00 C ATOM 630 OE1 GLU A 43 -3.144 6.705 10.369 1.00 0.00 O ATOM 631 OE2 GLU A 43 -1.353 7.646 11.300 1.00 0.00 O ATOM 0 H GLU A 43 -2.276 4.193 6.778 1.00 0.00 H new ATOM 0 HA GLU A 43 -0.138 6.014 7.009 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -2.245 5.002 8.623 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -0.762 4.714 9.511 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -0.105 7.093 9.245 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -1.531 7.400 8.273 1.00 0.00 H new ATOM 638 N ILE A 44 0.517 2.986 8.156 1.00 0.00 N ATOM 639 CA ILE A 44 1.594 2.049 8.427 1.00 0.00 C ATOM 640 C ILE A 44 2.242 1.627 7.107 1.00 0.00 C ATOM 641 O ILE A 44 3.372 1.143 7.093 1.00 0.00 O ATOM 642 CB ILE A 44 1.083 0.874 9.264 1.00 0.00 C ATOM 643 CG1 ILE A 44 0.640 1.342 10.652 1.00 0.00 C ATOM 644 CG2 ILE A 44 2.130 -0.239 9.342 1.00 0.00 C ATOM 645 CD1 ILE A 44 -0.725 0.756 11.018 1.00 0.00 C ATOM 0 H ILE A 44 -0.414 2.650 8.403 1.00 0.00 H new ATOM 0 HA ILE A 44 2.371 2.524 9.026 1.00 0.00 H new ATOM 0 HB ILE A 44 0.206 0.457 8.769 1.00 0.00 H new ATOM 0 HG12 ILE A 44 1.380 1.042 11.394 1.00 0.00 H new ATOM 0 HG13 ILE A 44 0.590 2.431 10.674 1.00 0.00 H new ATOM 0 HG21 ILE A 44 1.742 -1.062 9.942 1.00 0.00 H new ATOM 0 HG22 ILE A 44 2.356 -0.597 8.338 1.00 0.00 H new ATOM 0 HG23 ILE A 44 3.039 0.148 9.802 1.00 0.00 H new ATOM 0 HD11 ILE A 44 -1.017 1.104 12.009 1.00 0.00 H new ATOM 0 HD12 ILE A 44 -1.467 1.078 10.287 1.00 0.00 H new ATOM 0 HD13 ILE A 44 -0.665 -0.332 11.019 1.00 0.00 H new ATOM 657 N THR A 45 1.497 1.826 6.029 1.00 0.00 N ATOM 658 CA THR A 45 1.985 1.472 4.707 1.00 0.00 C ATOM 659 C THR A 45 3.083 2.442 4.267 1.00 0.00 C ATOM 660 O THR A 45 4.154 2.018 3.833 1.00 0.00 O ATOM 661 CB THR A 45 0.788 1.437 3.755 1.00 0.00 C ATOM 662 OG1 THR A 45 -0.226 0.764 4.496 1.00 0.00 O ATOM 663 CG2 THR A 45 1.028 0.532 2.545 1.00 0.00 C ATOM 0 H THR A 45 0.560 2.228 6.044 1.00 0.00 H new ATOM 0 HA THR A 45 2.447 0.485 4.707 1.00 0.00 H new ATOM 0 HB THR A 45 0.567 2.448 3.414 1.00 0.00 H new ATOM 0 HG1 THR A 45 -0.221 1.083 5.423 1.00 0.00 H new ATOM 0 HG21 THR A 45 0.148 0.543 1.902 1.00 0.00 H new ATOM 0 HG22 THR A 45 1.891 0.894 1.986 1.00 0.00 H new ATOM 0 HG23 THR A 45 1.216 -0.487 2.884 1.00 0.00 H new ATOM 671 N THR A 46 2.781 3.725 4.393 1.00 0.00 N ATOM 672 CA THR A 46 3.729 4.759 4.013 1.00 0.00 C ATOM 673 C THR A 46 4.882 4.819 5.018 1.00 0.00 C ATOM 674 O THR A 46 6.010 5.147 4.654 1.00 0.00 O ATOM 675 CB THR A 46 2.965 6.078 3.885 1.00 0.00 C ATOM 676 OG1 THR A 46 2.013 6.032 4.945 1.00 0.00 O ATOM 677 CG2 THR A 46 2.110 6.138 2.618 1.00 0.00 C ATOM 0 H THR A 46 1.892 4.073 4.753 1.00 0.00 H new ATOM 0 HA THR A 46 4.189 4.540 3.050 1.00 0.00 H new ATOM 0 HB THR A 46 3.671 6.908 3.886 1.00 0.00 H new ATOM 0 HG1 THR A 46 1.125 5.838 4.579 1.00 0.00 H new ATOM 0 HG21 THR A 46 1.589 7.094 2.576 1.00 0.00 H new ATOM 0 HG22 THR A 46 2.750 6.034 1.742 1.00 0.00 H new ATOM 0 HG23 THR A 46 1.381 5.328 2.632 1.00 0.00 H new ATOM 685 N ASP A 47 4.558 4.498 6.262 1.00 0.00 N ATOM 686 CA ASP A 47 5.553 4.512 7.321 1.00 0.00 C ATOM 687 C ASP A 47 6.792 3.742 6.861 1.00 0.00 C ATOM 688 O ASP A 47 7.907 4.042 7.286 1.00 0.00 O ATOM 689 CB ASP A 47 5.019 3.837 8.586 1.00 0.00 C ATOM 690 CG ASP A 47 5.618 4.353 9.896 1.00 0.00 C ATOM 691 OD1 ASP A 47 6.170 5.474 9.865 1.00 0.00 O ATOM 692 OD2 ASP A 47 5.509 3.615 10.899 1.00 0.00 O ATOM 0 H ASP A 47 3.621 4.227 6.560 1.00 0.00 H new ATOM 0 HA ASP A 47 5.797 5.551 7.542 1.00 0.00 H new ATOM 0 HB2 ASP A 47 3.938 3.969 8.621 1.00 0.00 H new ATOM 0 HB3 ASP A 47 5.207 2.766 8.515 1.00 0.00 H new ATOM 697 N ASN A 48 6.556 2.764 5.999 1.00 0.00 N ATOM 698 CA ASN A 48 7.639 1.949 5.476 1.00 0.00 C ATOM 699 C ASN A 48 8.398 2.740 4.409 1.00 0.00 C ATOM 700 O ASN A 48 9.612 2.597 4.271 1.00 0.00 O ATOM 701 CB ASN A 48 7.104 0.671 4.827 1.00 0.00 C ATOM 702 CG ASN A 48 5.923 0.107 5.619 1.00 0.00 C ATOM 703 OD1 ASN A 48 5.987 -0.093 6.821 1.00 0.00 O ATOM 704 ND2 ASN A 48 4.844 -0.139 4.881 1.00 0.00 N ATOM 0 H ASN A 48 5.630 2.518 5.650 1.00 0.00 H new ATOM 0 HA ASN A 48 8.293 1.684 6.307 1.00 0.00 H new ATOM 0 HB2 ASN A 48 6.793 0.881 3.804 1.00 0.00 H new ATOM 0 HB3 ASN A 48 7.898 -0.073 4.772 1.00 0.00 H new ATOM 0 HD21 ASN A 48 4.003 -0.518 5.317 1.00 0.00 H new ATOM 0 HD22 ASN A 48 4.857 0.051 3.879 1.00 0.00 H new ATOM 711 N ILE A 49 7.652 3.557 3.681 1.00 0.00 N ATOM 712 CA ILE A 49 8.239 4.370 2.630 1.00 0.00 C ATOM 713 C ILE A 49 8.888 5.609 3.252 1.00 0.00 C ATOM 714 O ILE A 49 9.963 6.030 2.828 1.00 0.00 O ATOM 715 CB ILE A 49 7.197 4.695 1.558 1.00 0.00 C ATOM 716 CG1 ILE A 49 6.546 3.419 1.021 1.00 0.00 C ATOM 717 CG2 ILE A 49 7.806 5.543 0.440 1.00 0.00 C ATOM 718 CD1 ILE A 49 5.021 3.541 1.015 1.00 0.00 C ATOM 0 H ILE A 49 6.645 3.674 3.798 1.00 0.00 H new ATOM 0 HA ILE A 49 9.028 3.819 2.118 1.00 0.00 H new ATOM 0 HB ILE A 49 6.408 5.289 2.018 1.00 0.00 H new ATOM 0 HG12 ILE A 49 6.902 3.223 0.010 1.00 0.00 H new ATOM 0 HG13 ILE A 49 6.844 2.569 1.635 1.00 0.00 H new ATOM 0 HG21 ILE A 49 7.044 5.760 -0.309 1.00 0.00 H new ATOM 0 HG22 ILE A 49 8.182 6.478 0.856 1.00 0.00 H new ATOM 0 HG23 ILE A 49 8.627 4.997 -0.025 1.00 0.00 H new ATOM 0 HD11 ILE A 49 4.584 2.620 0.629 1.00 0.00 H new ATOM 0 HD12 ILE A 49 4.666 3.713 2.031 1.00 0.00 H new ATOM 0 HD13 ILE A 49 4.725 4.377 0.381 1.00 0.00 H new ATOM 730 N LEU A 50 8.207 6.157 4.248 1.00 0.00 N ATOM 731 CA LEU A 50 8.704 7.338 4.933 1.00 0.00 C ATOM 732 C LEU A 50 9.929 6.961 5.767 1.00 0.00 C ATOM 733 O LEU A 50 10.714 7.827 6.150 1.00 0.00 O ATOM 734 CB LEU A 50 7.586 7.997 5.744 1.00 0.00 C ATOM 735 CG LEU A 50 6.648 8.922 4.965 1.00 0.00 C ATOM 736 CD1 LEU A 50 5.194 8.467 5.098 1.00 0.00 C ATOM 737 CD2 LEU A 50 6.834 10.379 5.395 1.00 0.00 C ATOM 0 H LEU A 50 7.315 5.805 4.597 1.00 0.00 H new ATOM 0 HA LEU A 50 9.028 8.089 4.212 1.00 0.00 H new ATOM 0 HB2 LEU A 50 6.988 7.212 6.206 1.00 0.00 H new ATOM 0 HB3 LEU A 50 8.040 8.570 6.553 1.00 0.00 H new ATOM 0 HG LEU A 50 6.909 8.862 3.908 1.00 0.00 H new ATOM 0 HD11 LEU A 50 4.549 9.141 4.535 1.00 0.00 H new ATOM 0 HD12 LEU A 50 5.092 7.455 4.705 1.00 0.00 H new ATOM 0 HD13 LEU A 50 4.903 8.480 6.148 1.00 0.00 H new ATOM 0 HD21 LEU A 50 6.156 11.016 4.826 1.00 0.00 H new ATOM 0 HD22 LEU A 50 6.616 10.475 6.459 1.00 0.00 H new ATOM 0 HD23 LEU A 50 7.863 10.685 5.207 1.00 0.00 H new ATOM 749 N GLU A 51 10.054 5.668 6.025 1.00 0.00 N ATOM 750 CA GLU A 51 11.171 5.166 6.808 1.00 0.00 C ATOM 751 C GLU A 51 12.015 4.202 5.971 1.00 0.00 C ATOM 752 O GLU A 51 12.843 3.468 6.509 1.00 0.00 O ATOM 753 CB GLU A 51 10.682 4.493 8.092 1.00 0.00 C ATOM 754 CG GLU A 51 10.394 3.009 7.858 1.00 0.00 C ATOM 755 CD GLU A 51 9.318 2.501 8.820 1.00 0.00 C ATOM 756 OE1 GLU A 51 9.146 3.151 9.874 1.00 0.00 O ATOM 757 OE2 GLU A 51 8.693 1.473 8.481 1.00 0.00 O ATOM 0 H GLU A 51 9.401 4.953 5.706 1.00 0.00 H new ATOM 0 HA GLU A 51 11.797 6.011 7.095 1.00 0.00 H new ATOM 0 HB2 GLU A 51 11.434 4.602 8.873 1.00 0.00 H new ATOM 0 HB3 GLU A 51 9.779 4.991 8.447 1.00 0.00 H new ATOM 0 HG2 GLU A 51 10.069 2.856 6.829 1.00 0.00 H new ATOM 0 HG3 GLU A 51 11.309 2.432 7.992 1.00 0.00 H new ATOM 764 N GLY A 52 11.776 4.235 4.668 1.00 0.00 N ATOM 765 CA GLY A 52 12.504 3.374 3.752 1.00 0.00 C ATOM 766 C GLY A 52 12.617 1.953 4.308 1.00 0.00 C ATOM 767 O GLY A 52 13.579 1.629 5.001 1.00 0.00 O ATOM 0 H GLY A 52 11.088 4.845 4.225 1.00 0.00 H new ATOM 0 HA2 GLY A 52 11.997 3.352 2.787 1.00 0.00 H new ATOM 0 HA3 GLY A 52 13.500 3.781 3.579 1.00 0.00 H new ATOM 771 N ARG A 53 11.619 1.144 3.983 1.00 0.00 N ATOM 772 CA ARG A 53 11.595 -0.235 4.441 1.00 0.00 C ATOM 773 C ARG A 53 11.486 -1.189 3.249 1.00 0.00 C ATOM 774 O ARG A 53 12.244 -2.153 3.150 1.00 0.00 O ATOM 775 CB ARG A 53 10.419 -0.479 5.389 1.00 0.00 C ATOM 776 CG ARG A 53 10.908 -0.968 6.754 1.00 0.00 C ATOM 777 CD ARG A 53 10.041 -2.120 7.267 1.00 0.00 C ATOM 778 NE ARG A 53 10.382 -2.422 8.675 1.00 0.00 N ATOM 779 CZ ARG A 53 11.443 -3.147 9.052 1.00 0.00 C ATOM 780 NH1 ARG A 53 12.274 -3.649 8.129 1.00 0.00 N ATOM 781 NH2 ARG A 53 11.674 -3.370 10.354 1.00 0.00 N ATOM 0 H ARG A 53 10.822 1.417 3.408 1.00 0.00 H new ATOM 0 HA ARG A 53 12.525 -0.423 4.977 1.00 0.00 H new ATOM 0 HB2 ARG A 53 9.849 0.442 5.511 1.00 0.00 H new ATOM 0 HB3 ARG A 53 9.744 -1.217 4.955 1.00 0.00 H new ATOM 0 HG2 ARG A 53 11.945 -1.295 6.677 1.00 0.00 H new ATOM 0 HG3 ARG A 53 10.885 -0.145 7.468 1.00 0.00 H new ATOM 0 HD2 ARG A 53 8.987 -1.855 7.188 1.00 0.00 H new ATOM 0 HD3 ARG A 53 10.195 -3.005 6.649 1.00 0.00 H new ATOM 0 HE ARG A 53 9.770 -2.055 9.404 1.00 0.00 H new ATOM 0 HH11 ARG A 53 12.099 -3.479 7.139 1.00 0.00 H new ATOM 0 HH12 ARG A 53 13.082 -4.201 8.417 1.00 0.00 H new ATOM 0 HH21 ARG A 53 11.042 -2.987 11.057 1.00 0.00 H new ATOM 0 HH22 ARG A 53 12.482 -3.922 10.641 1.00 0.00 H new ATOM 795 N ILE A 54 10.539 -0.886 2.374 1.00 0.00 N ATOM 796 CA ILE A 54 10.322 -1.704 1.193 1.00 0.00 C ATOM 797 C ILE A 54 11.267 -1.247 0.081 1.00 0.00 C ATOM 798 O ILE A 54 10.994 -0.264 -0.607 1.00 0.00 O ATOM 799 CB ILE A 54 8.845 -1.685 0.792 1.00 0.00 C ATOM 800 CG1 ILE A 54 7.958 -2.159 1.945 1.00 0.00 C ATOM 801 CG2 ILE A 54 8.613 -2.499 -0.483 1.00 0.00 C ATOM 802 CD1 ILE A 54 6.656 -1.358 2.000 1.00 0.00 C ATOM 0 H ILE A 54 9.913 -0.085 2.459 1.00 0.00 H new ATOM 0 HA ILE A 54 10.558 -2.747 1.403 1.00 0.00 H new ATOM 0 HB ILE A 54 8.563 -0.655 0.572 1.00 0.00 H new ATOM 0 HG12 ILE A 54 7.732 -3.218 1.823 1.00 0.00 H new ATOM 0 HG13 ILE A 54 8.494 -2.054 2.888 1.00 0.00 H new ATOM 0 HG21 ILE A 54 7.556 -2.469 -0.746 1.00 0.00 H new ATOM 0 HG22 ILE A 54 9.202 -2.076 -1.297 1.00 0.00 H new ATOM 0 HG23 ILE A 54 8.916 -3.532 -0.315 1.00 0.00 H new ATOM 0 HD11 ILE A 54 6.044 -1.715 2.828 1.00 0.00 H new ATOM 0 HD12 ILE A 54 6.884 -0.302 2.146 1.00 0.00 H new ATOM 0 HD13 ILE A 54 6.111 -1.485 1.065 1.00 0.00 H new