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 -92:sc= 1.62 USER MOD Set 1.2: A 45 THR OG1 : rot -63:sc= -0.878! USER MOD Single : A 14 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 16 MET CE :methyl -137:sc= -0.0205 (180deg=-2.67!) USER MOD Single : A 18 HIS : no HD1:sc= -4.39! C(o=-4.4!,f=-4.2!) USER MOD Single : A 19 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 21 GLN : amide:sc= -0.455 X(o=-0.46,f=0) USER MOD Single : A 23 MET CE :methyl -113:sc= -0.759 (180deg=-3.87!) USER MOD Single : A 26 GLN : amide:sc= -0.0186 X(o=-0.019,f=0) USER MOD Single : A 29 TYR OH : rot 28:sc= 0.769 USER MOD Single : A 30 HIS : no HD1:sc= -3.52! C(o=-3.5!,f=-4!) USER MOD Single : A 34 GLN : amide:sc= -4.47! C(o=-4.5!,f=-2.6!) USER MOD Single : A 37 GLN : amide:sc= -0.223 K(o=-0.22,f=-1) USER MOD Single : A 41 SER OG : rot 60:sc= 1.27 USER MOD Single : A 46 THR OG1 : rot 8:sc= 0.259 USER MOD Single : A 48 ASN : amide:sc= -4.58! K(o=-4.6!,f=-1.7) USER MOD ----------------------------------------------------------------- ATOM 148 N ASN A 14 -7.841 -1.069 -3.046 1.00 0.00 N ATOM 149 CA ASN A 14 -7.454 -0.477 -4.316 1.00 0.00 C ATOM 150 C ASN A 14 -7.376 1.043 -4.163 1.00 0.00 C ATOM 151 O ASN A 14 -6.371 1.656 -4.520 1.00 0.00 O ATOM 152 CB ASN A 14 -8.481 -0.790 -5.406 1.00 0.00 C ATOM 153 CG ASN A 14 -8.053 -2.007 -6.229 1.00 0.00 C ATOM 154 OD1 ASN A 14 -8.287 -3.148 -5.865 1.00 0.00 O ATOM 155 ND2 ASN A 14 -7.416 -1.701 -7.355 1.00 0.00 N ATOM 0 HA ASN A 14 -6.488 -0.893 -4.601 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -9.454 -0.978 -4.951 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -8.597 0.074 -6.061 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -7.090 -2.443 -7.974 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -7.253 -0.724 -7.600 1.00 0.00 H new ATOM 162 N ALA A 15 -8.450 1.608 -3.631 1.00 0.00 N ATOM 163 CA ALA A 15 -8.515 3.045 -3.426 1.00 0.00 C ATOM 164 C ALA A 15 -7.322 3.490 -2.578 1.00 0.00 C ATOM 165 O ALA A 15 -6.540 4.341 -2.999 1.00 0.00 O ATOM 166 CB ALA A 15 -9.855 3.408 -2.782 1.00 0.00 C ATOM 0 H ALA A 15 -9.282 1.097 -3.336 1.00 0.00 H new ATOM 0 HA ALA A 15 -8.457 3.571 -4.379 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -9.904 4.486 -2.628 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -10.669 3.097 -3.437 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -9.947 2.900 -1.822 1.00 0.00 H new ATOM 172 N MET A 16 -7.219 2.894 -1.399 1.00 0.00 N ATOM 173 CA MET A 16 -6.134 3.219 -0.489 1.00 0.00 C ATOM 174 C MET A 16 -4.811 3.365 -1.243 1.00 0.00 C ATOM 175 O MET A 16 -4.121 4.374 -1.104 1.00 0.00 O ATOM 176 CB MET A 16 -6.003 2.116 0.563 1.00 0.00 C ATOM 177 CG MET A 16 -7.287 1.987 1.386 1.00 0.00 C ATOM 178 SD MET A 16 -6.887 1.667 3.096 1.00 0.00 S ATOM 179 CE MET A 16 -6.402 -0.047 2.984 1.00 0.00 C ATOM 0 H MET A 16 -7.869 2.188 -1.053 1.00 0.00 H new ATOM 0 HA MET A 16 -6.362 4.169 -0.006 1.00 0.00 H new ATOM 0 HB2 MET A 16 -5.783 1.167 0.074 1.00 0.00 H new ATOM 0 HB3 MET A 16 -5.164 2.336 1.223 1.00 0.00 H new ATOM 0 HG2 MET A 16 -7.873 2.902 1.306 1.00 0.00 H new ATOM 0 HG3 MET A 16 -7.902 1.179 0.991 1.00 0.00 H new ATOM 0 HE1 MET A 16 -6.831 -0.602 3.819 1.00 0.00 H new ATOM 0 HE2 MET A 16 -6.764 -0.467 2.045 1.00 0.00 H new ATOM 0 HE3 MET A 16 -5.315 -0.121 3.019 1.00 0.00 H new ATOM 189 N ALA A 17 -4.496 2.343 -2.025 1.00 0.00 N ATOM 190 CA ALA A 17 -3.268 2.345 -2.801 1.00 0.00 C ATOM 191 C ALA A 17 -3.167 3.655 -3.584 1.00 0.00 C ATOM 192 O ALA A 17 -2.227 4.425 -3.394 1.00 0.00 O ATOM 193 CB ALA A 17 -3.238 1.116 -3.713 1.00 0.00 C ATOM 0 H ALA A 17 -5.070 1.508 -2.138 1.00 0.00 H new ATOM 0 HA ALA A 17 -2.399 2.285 -2.145 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -2.317 1.117 -4.295 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -3.282 0.212 -3.106 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -4.094 1.143 -4.388 1.00 0.00 H new ATOM 199 N HIS A 18 -4.148 3.868 -4.449 1.00 0.00 N ATOM 200 CA HIS A 18 -4.181 5.071 -5.262 1.00 0.00 C ATOM 201 C HIS A 18 -3.857 6.287 -4.392 1.00 0.00 C ATOM 202 O HIS A 18 -2.896 7.007 -4.659 1.00 0.00 O ATOM 203 CB HIS A 18 -5.523 5.202 -5.985 1.00 0.00 C ATOM 204 CG HIS A 18 -5.852 6.610 -6.421 1.00 0.00 C ATOM 205 ND1 HIS A 18 -5.083 7.312 -7.332 1.00 0.00 N ATOM 206 CD2 HIS A 18 -6.875 7.438 -6.061 1.00 0.00 C ATOM 207 CE1 HIS A 18 -5.627 8.507 -7.505 1.00 0.00 C ATOM 208 NE2 HIS A 18 -6.737 8.584 -6.716 1.00 0.00 N ATOM 0 H HIS A 18 -4.926 3.227 -4.604 1.00 0.00 H new ATOM 0 HA HIS A 18 -3.419 5.009 -6.039 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -5.517 4.554 -6.861 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -6.315 4.842 -5.328 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -7.663 7.201 -5.362 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -5.257 9.284 -8.157 1.00 0.00 H new ATOM 0 HE2 HIS A 18 -7.358 9.389 -6.642 1.00 0.00 H new ATOM 216 N GLN A 19 -4.676 6.479 -3.369 1.00 0.00 N ATOM 217 CA GLN A 19 -4.489 7.595 -2.458 1.00 0.00 C ATOM 218 C GLN A 19 -3.007 7.750 -2.107 1.00 0.00 C ATOM 219 O GLN A 19 -2.473 8.858 -2.129 1.00 0.00 O ATOM 220 CB GLN A 19 -5.336 7.422 -1.196 1.00 0.00 C ATOM 221 CG GLN A 19 -6.685 8.128 -1.340 1.00 0.00 C ATOM 222 CD GLN A 19 -7.072 8.841 -0.043 1.00 0.00 C ATOM 223 OE1 GLN A 19 -7.434 8.229 0.948 1.00 0.00 O ATOM 224 NE2 GLN A 19 -6.976 10.166 -0.104 1.00 0.00 N ATOM 0 H GLN A 19 -5.472 5.880 -3.151 1.00 0.00 H new ATOM 0 HA GLN A 19 -4.822 8.505 -2.956 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -5.496 6.361 -1.003 1.00 0.00 H new ATOM 0 HB3 GLN A 19 -4.801 7.825 -0.336 1.00 0.00 H new ATOM 0 HG2 GLN A 19 -6.637 8.850 -2.155 1.00 0.00 H new ATOM 0 HG3 GLN A 19 -7.454 7.401 -1.603 1.00 0.00 H new ATOM 0 HE21 GLN A 19 -6.666 10.616 -0.965 1.00 0.00 H new ATOM 0 HE22 GLN A 19 -7.212 10.732 0.711 1.00 0.00 H new ATOM 233 N ILE A 20 -2.386 6.624 -1.791 1.00 0.00 N ATOM 234 CA ILE A 20 -0.977 6.621 -1.436 1.00 0.00 C ATOM 235 C ILE A 20 -0.144 6.982 -2.668 1.00 0.00 C ATOM 236 O ILE A 20 0.633 7.936 -2.638 1.00 0.00 O ATOM 237 CB ILE A 20 -0.587 5.284 -0.801 1.00 0.00 C ATOM 238 CG1 ILE A 20 -1.405 5.019 0.464 1.00 0.00 C ATOM 239 CG2 ILE A 20 0.918 5.222 -0.535 1.00 0.00 C ATOM 240 CD1 ILE A 20 -1.329 3.546 0.868 1.00 0.00 C ATOM 0 H ILE A 20 -2.832 5.707 -1.773 1.00 0.00 H new ATOM 0 HA ILE A 20 -0.774 7.379 -0.679 1.00 0.00 H new ATOM 0 HB ILE A 20 -0.821 4.488 -1.508 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -1.035 5.642 1.278 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -2.444 5.300 0.295 1.00 0.00 H new ATOM 0 HG21 ILE A 20 1.168 4.262 -0.084 1.00 0.00 H new ATOM 0 HG22 ILE A 20 1.459 5.333 -1.475 1.00 0.00 H new ATOM 0 HG23 ILE A 20 1.201 6.027 0.144 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -1.919 3.385 1.770 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -1.722 2.927 0.062 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -0.291 3.275 1.060 1.00 0.00 H new ATOM 252 N GLN A 21 -0.334 6.202 -3.721 1.00 0.00 N ATOM 253 CA GLN A 21 0.389 6.428 -4.961 1.00 0.00 C ATOM 254 C GLN A 21 0.524 7.928 -5.230 1.00 0.00 C ATOM 255 O GLN A 21 1.591 8.399 -5.622 1.00 0.00 O ATOM 256 CB GLN A 21 -0.294 5.720 -6.132 1.00 0.00 C ATOM 257 CG GLN A 21 0.693 5.473 -7.275 1.00 0.00 C ATOM 258 CD GLN A 21 0.333 6.314 -8.501 1.00 0.00 C ATOM 259 OE1 GLN A 21 -0.207 5.830 -9.482 1.00 0.00 O ATOM 260 NE2 GLN A 21 0.662 7.598 -8.392 1.00 0.00 N ATOM 0 H GLN A 21 -0.979 5.412 -3.741 1.00 0.00 H new ATOM 0 HA GLN A 21 1.388 6.005 -4.858 1.00 0.00 H new ATOM 0 HB2 GLN A 21 -0.710 4.771 -5.795 1.00 0.00 H new ATOM 0 HB3 GLN A 21 -1.127 6.324 -6.491 1.00 0.00 H new ATOM 0 HG2 GLN A 21 1.704 5.716 -6.947 1.00 0.00 H new ATOM 0 HG3 GLN A 21 0.690 4.416 -7.541 1.00 0.00 H new ATOM 0 HE21 GLN A 21 1.112 7.939 -7.543 1.00 0.00 H new ATOM 0 HE22 GLN A 21 0.464 8.242 -9.158 1.00 0.00 H new ATOM 269 N GLU A 22 -0.573 8.638 -5.010 1.00 0.00 N ATOM 270 CA GLU A 22 -0.590 10.075 -5.224 1.00 0.00 C ATOM 271 C GLU A 22 0.539 10.743 -4.436 1.00 0.00 C ATOM 272 O GLU A 22 1.434 11.349 -5.022 1.00 0.00 O ATOM 273 CB GLU A 22 -1.949 10.669 -4.846 1.00 0.00 C ATOM 274 CG GLU A 22 -3.014 10.304 -5.882 1.00 0.00 C ATOM 275 CD GLU A 22 -4.409 10.299 -5.255 1.00 0.00 C ATOM 276 OE1 GLU A 22 -4.906 11.409 -4.967 1.00 0.00 O ATOM 277 OE2 GLU A 22 -4.948 9.185 -5.078 1.00 0.00 O ATOM 0 H GLU A 22 -1.456 8.245 -4.686 1.00 0.00 H new ATOM 0 HA GLU A 22 -0.428 10.267 -6.285 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -2.250 10.302 -3.865 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -1.867 11.753 -4.769 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -2.984 11.017 -6.706 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -2.797 9.322 -6.302 1.00 0.00 H new ATOM 284 N MET A 23 0.459 10.609 -3.121 1.00 0.00 N ATOM 285 CA MET A 23 1.462 11.192 -2.247 1.00 0.00 C ATOM 286 C MET A 23 2.817 10.504 -2.432 1.00 0.00 C ATOM 287 O MET A 23 3.862 11.120 -2.228 1.00 0.00 O ATOM 288 CB MET A 23 1.014 11.054 -0.790 1.00 0.00 C ATOM 289 CG MET A 23 -0.008 12.132 -0.426 1.00 0.00 C ATOM 290 SD MET A 23 0.213 12.635 1.272 1.00 0.00 S ATOM 291 CE MET A 23 -0.237 11.121 2.104 1.00 0.00 C ATOM 0 H MET A 23 -0.285 10.105 -2.639 1.00 0.00 H new ATOM 0 HA MET A 23 1.572 12.246 -2.504 1.00 0.00 H new ATOM 0 HB2 MET A 23 0.579 10.067 -0.632 1.00 0.00 H new ATOM 0 HB3 MET A 23 1.879 11.131 -0.131 1.00 0.00 H new ATOM 0 HG2 MET A 23 0.107 12.992 -1.086 1.00 0.00 H new ATOM 0 HG3 MET A 23 -1.019 11.751 -0.572 1.00 0.00 H new ATOM 0 HE1 MET A 23 -1.162 11.273 2.661 1.00 0.00 H new ATOM 0 HE2 MET A 23 -0.383 10.331 1.368 1.00 0.00 H new ATOM 0 HE3 MET A 23 0.558 10.834 2.792 1.00 0.00 H new ATOM 301 N PHE A 24 2.754 9.238 -2.816 1.00 0.00 N ATOM 302 CA PHE A 24 3.962 8.460 -3.031 1.00 0.00 C ATOM 303 C PHE A 24 3.876 7.661 -4.333 1.00 0.00 C ATOM 304 O PHE A 24 3.557 6.474 -4.317 1.00 0.00 O ATOM 305 CB PHE A 24 4.083 7.487 -1.857 1.00 0.00 C ATOM 306 CG PHE A 24 3.894 8.140 -0.486 1.00 0.00 C ATOM 307 CD1 PHE A 24 2.663 8.573 -0.102 1.00 0.00 C ATOM 308 CD2 PHE A 24 4.957 8.288 0.349 1.00 0.00 C ATOM 309 CE1 PHE A 24 2.488 9.179 1.170 1.00 0.00 C ATOM 310 CE2 PHE A 24 4.783 8.893 1.621 1.00 0.00 C ATOM 311 CZ PHE A 24 3.552 9.326 2.005 1.00 0.00 C ATOM 0 H PHE A 24 1.885 8.731 -2.984 1.00 0.00 H new ATOM 0 HA PHE A 24 4.824 9.124 -3.100 1.00 0.00 H new ATOM 0 HB2 PHE A 24 3.343 6.696 -1.976 1.00 0.00 H new ATOM 0 HB3 PHE A 24 5.064 7.013 -1.890 1.00 0.00 H new ATOM 0 HD1 PHE A 24 1.818 8.456 -0.765 1.00 0.00 H new ATOM 0 HD2 PHE A 24 5.935 7.945 0.044 1.00 0.00 H new ATOM 0 HE1 PHE A 24 1.511 9.523 1.475 1.00 0.00 H new ATOM 0 HE2 PHE A 24 5.628 9.010 2.284 1.00 0.00 H new ATOM 0 HZ PHE A 24 3.419 9.787 2.973 1.00 0.00 H new ATOM 321 N PRO A 25 4.172 8.364 -5.459 1.00 0.00 N ATOM 322 CA PRO A 25 4.132 7.733 -6.768 1.00 0.00 C ATOM 323 C PRO A 25 5.343 6.822 -6.975 1.00 0.00 C ATOM 324 O PRO A 25 5.237 5.779 -7.619 1.00 0.00 O ATOM 325 CB PRO A 25 4.078 8.885 -7.758 1.00 0.00 C ATOM 326 CG PRO A 25 4.558 10.111 -6.999 1.00 0.00 C ATOM 327 CD PRO A 25 4.554 9.772 -5.517 1.00 0.00 C ATOM 0 HA PRO A 25 3.270 7.077 -6.893 1.00 0.00 H new ATOM 0 HB2 PRO A 25 4.713 8.687 -8.622 1.00 0.00 H new ATOM 0 HB3 PRO A 25 3.065 9.030 -8.133 1.00 0.00 H new ATOM 0 HG2 PRO A 25 5.560 10.393 -7.323 1.00 0.00 H new ATOM 0 HG3 PRO A 25 3.907 10.962 -7.198 1.00 0.00 H new ATOM 0 HD2 PRO A 25 5.535 9.935 -5.071 1.00 0.00 H new ATOM 0 HD3 PRO A 25 3.848 10.397 -4.970 1.00 0.00 H new ATOM 335 N GLN A 26 6.467 7.249 -6.418 1.00 0.00 N ATOM 336 CA GLN A 26 7.697 6.484 -6.533 1.00 0.00 C ATOM 337 C GLN A 26 7.410 4.990 -6.374 1.00 0.00 C ATOM 338 O GLN A 26 7.780 4.188 -7.230 1.00 0.00 O ATOM 339 CB GLN A 26 8.734 6.956 -5.512 1.00 0.00 C ATOM 340 CG GLN A 26 8.204 6.808 -4.084 1.00 0.00 C ATOM 341 CD GLN A 26 9.063 7.599 -3.096 1.00 0.00 C ATOM 342 OE1 GLN A 26 10.266 7.421 -2.998 1.00 0.00 O ATOM 343 NE2 GLN A 26 8.380 8.480 -2.370 1.00 0.00 N ATOM 0 H GLN A 26 6.552 8.115 -5.886 1.00 0.00 H new ATOM 0 HA GLN A 26 8.113 6.650 -7.527 1.00 0.00 H new ATOM 0 HB2 GLN A 26 9.651 6.377 -5.625 1.00 0.00 H new ATOM 0 HB3 GLN A 26 8.989 7.998 -5.703 1.00 0.00 H new ATOM 0 HG2 GLN A 26 7.173 7.159 -4.037 1.00 0.00 H new ATOM 0 HG3 GLN A 26 8.196 5.755 -3.803 1.00 0.00 H new ATOM 0 HE21 GLN A 26 7.373 8.579 -2.502 1.00 0.00 H new ATOM 0 HE22 GLN A 26 8.863 9.057 -1.681 1.00 0.00 H new ATOM 352 N VAL A 27 6.754 4.660 -5.271 1.00 0.00 N ATOM 353 CA VAL A 27 6.413 3.276 -4.988 1.00 0.00 C ATOM 354 C VAL A 27 5.329 2.813 -5.963 1.00 0.00 C ATOM 355 O VAL A 27 4.418 3.571 -6.290 1.00 0.00 O ATOM 356 CB VAL A 27 6.002 3.128 -3.522 1.00 0.00 C ATOM 357 CG1 VAL A 27 4.802 4.020 -3.196 1.00 0.00 C ATOM 358 CG2 VAL A 27 5.707 1.666 -3.180 1.00 0.00 C ATOM 0 H VAL A 27 6.449 5.328 -4.562 1.00 0.00 H new ATOM 0 HA VAL A 27 7.279 2.631 -5.135 1.00 0.00 H new ATOM 0 HB VAL A 27 6.839 3.454 -2.905 1.00 0.00 H new ATOM 0 HG11 VAL A 27 4.530 3.896 -2.148 1.00 0.00 H new ATOM 0 HG12 VAL A 27 5.062 5.062 -3.382 1.00 0.00 H new ATOM 0 HG13 VAL A 27 3.958 3.739 -3.825 1.00 0.00 H new ATOM 0 HG21 VAL A 27 5.417 1.589 -2.132 1.00 0.00 H new ATOM 0 HG22 VAL A 27 4.895 1.302 -3.809 1.00 0.00 H new ATOM 0 HG23 VAL A 27 6.599 1.064 -3.355 1.00 0.00 H new ATOM 368 N PRO A 28 5.468 1.536 -6.412 1.00 0.00 N ATOM 369 CA PRO A 28 4.511 0.963 -7.343 1.00 0.00 C ATOM 370 C PRO A 28 3.202 0.608 -6.635 1.00 0.00 C ATOM 371 O PRO A 28 3.097 0.736 -5.417 1.00 0.00 O ATOM 372 CB PRO A 28 5.214 -0.249 -7.933 1.00 0.00 C ATOM 373 CG PRO A 28 6.350 -0.578 -6.977 1.00 0.00 C ATOM 374 CD PRO A 28 6.535 0.609 -6.046 1.00 0.00 C ATOM 0 HA PRO A 28 4.219 1.660 -8.129 1.00 0.00 H new ATOM 0 HB2 PRO A 28 4.528 -1.090 -8.029 1.00 0.00 H new ATOM 0 HB3 PRO A 28 5.594 -0.033 -8.931 1.00 0.00 H new ATOM 0 HG2 PRO A 28 6.120 -1.478 -6.407 1.00 0.00 H new ATOM 0 HG3 PRO A 28 7.268 -0.776 -7.530 1.00 0.00 H new ATOM 0 HD2 PRO A 28 6.458 0.309 -5.001 1.00 0.00 H new ATOM 0 HD3 PRO A 28 7.517 1.064 -6.175 1.00 0.00 H new ATOM 382 N TYR A 29 2.237 0.170 -7.430 1.00 0.00 N ATOM 383 CA TYR A 29 0.939 -0.204 -6.895 1.00 0.00 C ATOM 384 C TYR A 29 0.955 -1.641 -6.371 1.00 0.00 C ATOM 385 O TYR A 29 0.606 -1.889 -5.218 1.00 0.00 O ATOM 386 CB TYR A 29 -0.043 -0.111 -8.065 1.00 0.00 C ATOM 387 CG TYR A 29 -1.434 0.390 -7.673 1.00 0.00 C ATOM 388 CD1 TYR A 29 -2.293 -0.434 -6.976 1.00 0.00 C ATOM 389 CD2 TYR A 29 -1.829 1.667 -8.016 1.00 0.00 C ATOM 390 CE1 TYR A 29 -3.603 0.038 -6.607 1.00 0.00 C ATOM 391 CE2 TYR A 29 -3.138 2.139 -7.647 1.00 0.00 C ATOM 392 CZ TYR A 29 -3.961 1.301 -6.960 1.00 0.00 C ATOM 393 OH TYR A 29 -5.197 1.747 -6.612 1.00 0.00 O ATOM 0 H TYR A 29 2.328 0.066 -8.441 1.00 0.00 H new ATOM 0 HA TYR A 29 0.664 0.448 -6.066 1.00 0.00 H new ATOM 0 HB2 TYR A 29 0.372 0.555 -8.822 1.00 0.00 H new ATOM 0 HB3 TYR A 29 -0.139 -1.095 -8.524 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -1.983 -1.433 -6.707 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -1.156 2.312 -8.561 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -4.285 -0.597 -6.062 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -3.460 3.136 -7.910 1.00 0.00 H new ATOM 0 HH TYR A 29 -5.496 1.284 -5.802 1.00 0.00 H new ATOM 403 N HIS A 30 1.363 -2.551 -7.243 1.00 0.00 N ATOM 404 CA HIS A 30 1.429 -3.957 -6.883 1.00 0.00 C ATOM 405 C HIS A 30 1.984 -4.097 -5.464 1.00 0.00 C ATOM 406 O HIS A 30 1.360 -4.724 -4.609 1.00 0.00 O ATOM 407 CB HIS A 30 2.237 -4.745 -7.916 1.00 0.00 C ATOM 408 CG HIS A 30 3.449 -4.011 -8.438 1.00 0.00 C ATOM 409 ND1 HIS A 30 3.421 -3.242 -9.589 1.00 0.00 N ATOM 410 CD2 HIS A 30 4.722 -3.936 -7.955 1.00 0.00 C ATOM 411 CE1 HIS A 30 4.629 -2.733 -9.780 1.00 0.00 C ATOM 412 NE2 HIS A 30 5.434 -3.164 -8.767 1.00 0.00 N ATOM 0 H HIS A 30 1.651 -2.342 -8.199 1.00 0.00 H new ATOM 0 HA HIS A 30 0.427 -4.385 -6.888 1.00 0.00 H new ATOM 0 HB2 HIS A 30 2.559 -5.686 -7.469 1.00 0.00 H new ATOM 0 HB3 HIS A 30 1.588 -4.996 -8.755 1.00 0.00 H new ATOM 0 HD2 HIS A 30 5.089 -4.422 -7.063 1.00 0.00 H new ATOM 0 HE1 HIS A 30 4.925 -2.089 -10.595 1.00 0.00 H new ATOM 0 HE2 HIS A 30 6.420 -2.932 -8.652 1.00 0.00 H new ATOM 420 N LEU A 31 3.151 -3.504 -5.258 1.00 0.00 N ATOM 421 CA LEU A 31 3.797 -3.555 -3.957 1.00 0.00 C ATOM 422 C LEU A 31 2.872 -2.933 -2.908 1.00 0.00 C ATOM 423 O LEU A 31 2.487 -3.595 -1.945 1.00 0.00 O ATOM 424 CB LEU A 31 5.180 -2.904 -4.020 1.00 0.00 C ATOM 425 CG LEU A 31 6.346 -3.838 -4.353 1.00 0.00 C ATOM 426 CD1 LEU A 31 7.613 -3.041 -4.669 1.00 0.00 C ATOM 427 CD2 LEU A 31 6.572 -4.854 -3.233 1.00 0.00 C ATOM 0 H LEU A 31 3.666 -2.986 -5.970 1.00 0.00 H new ATOM 0 HA LEU A 31 3.970 -4.589 -3.658 1.00 0.00 H new ATOM 0 HB2 LEU A 31 5.152 -2.110 -4.766 1.00 0.00 H new ATOM 0 HB3 LEU A 31 5.382 -2.432 -3.059 1.00 0.00 H new ATOM 0 HG LEU A 31 6.088 -4.401 -5.250 1.00 0.00 H new ATOM 0 HD11 LEU A 31 8.426 -3.728 -4.902 1.00 0.00 H new ATOM 0 HD12 LEU A 31 7.430 -2.391 -5.525 1.00 0.00 H new ATOM 0 HD13 LEU A 31 7.886 -2.435 -3.805 1.00 0.00 H new ATOM 0 HD21 LEU A 31 7.406 -5.505 -3.495 1.00 0.00 H new ATOM 0 HD22 LEU A 31 6.800 -4.329 -2.306 1.00 0.00 H new ATOM 0 HD23 LEU A 31 5.672 -5.454 -3.099 1.00 0.00 H new ATOM 439 N VAL A 32 2.543 -1.670 -3.131 1.00 0.00 N ATOM 440 CA VAL A 32 1.670 -0.952 -2.217 1.00 0.00 C ATOM 441 C VAL A 32 0.541 -1.878 -1.763 1.00 0.00 C ATOM 442 O VAL A 32 0.429 -2.193 -0.579 1.00 0.00 O ATOM 443 CB VAL A 32 1.162 0.331 -2.878 1.00 0.00 C ATOM 444 CG1 VAL A 32 -0.143 0.801 -2.232 1.00 0.00 C ATOM 445 CG2 VAL A 32 2.225 1.431 -2.831 1.00 0.00 C ATOM 0 H VAL A 32 2.865 -1.125 -3.931 1.00 0.00 H new ATOM 0 HA VAL A 32 2.218 -0.647 -1.326 1.00 0.00 H new ATOM 0 HB VAL A 32 0.956 0.109 -3.925 1.00 0.00 H new ATOM 0 HG11 VAL A 32 -0.482 1.714 -2.720 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -0.903 0.027 -2.342 1.00 0.00 H new ATOM 0 HG13 VAL A 32 0.025 0.997 -1.173 1.00 0.00 H new ATOM 0 HG21 VAL A 32 1.838 2.332 -3.308 1.00 0.00 H new ATOM 0 HG22 VAL A 32 2.477 1.649 -1.793 1.00 0.00 H new ATOM 0 HG23 VAL A 32 3.118 1.097 -3.359 1.00 0.00 H new ATOM 455 N LEU A 33 -0.268 -2.290 -2.728 1.00 0.00 N ATOM 456 CA LEU A 33 -1.385 -3.174 -2.442 1.00 0.00 C ATOM 457 C LEU A 33 -0.940 -4.245 -1.445 1.00 0.00 C ATOM 458 O LEU A 33 -1.416 -4.278 -0.311 1.00 0.00 O ATOM 459 CB LEU A 33 -1.963 -3.744 -3.739 1.00 0.00 C ATOM 460 CG LEU A 33 -3.011 -2.881 -4.443 1.00 0.00 C ATOM 461 CD1 LEU A 33 -3.505 -3.554 -5.725 1.00 0.00 C ATOM 462 CD2 LEU A 33 -4.163 -2.536 -3.497 1.00 0.00 C ATOM 0 H LEU A 33 -0.172 -2.028 -3.709 1.00 0.00 H new ATOM 0 HA LEU A 33 -2.199 -2.620 -1.974 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -1.141 -3.920 -4.433 1.00 0.00 H new ATOM 0 HB3 LEU A 33 -2.408 -4.714 -3.519 1.00 0.00 H new ATOM 0 HG LEU A 33 -2.540 -1.942 -4.733 1.00 0.00 H new ATOM 0 HD11 LEU A 33 -4.249 -2.919 -6.206 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -2.665 -3.706 -6.403 1.00 0.00 H new ATOM 0 HD13 LEU A 33 -3.953 -4.517 -5.481 1.00 0.00 H new ATOM 0 HD21 LEU A 33 -4.894 -1.922 -4.023 1.00 0.00 H new ATOM 0 HD22 LEU A 33 -4.640 -3.454 -3.154 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -3.777 -1.986 -2.639 1.00 0.00 H new ATOM 474 N GLN A 34 -0.032 -5.094 -1.902 1.00 0.00 N ATOM 475 CA GLN A 34 0.483 -6.163 -1.064 1.00 0.00 C ATOM 476 C GLN A 34 0.672 -5.668 0.371 1.00 0.00 C ATOM 477 O GLN A 34 -0.058 -6.077 1.273 1.00 0.00 O ATOM 478 CB GLN A 34 1.792 -6.720 -1.628 1.00 0.00 C ATOM 479 CG GLN A 34 1.910 -8.221 -1.358 1.00 0.00 C ATOM 480 CD GLN A 34 3.265 -8.561 -0.733 1.00 0.00 C ATOM 481 OE1 GLN A 34 4.139 -9.138 -1.359 1.00 0.00 O ATOM 482 NE2 GLN A 34 3.390 -8.172 0.533 1.00 0.00 N ATOM 0 H GLN A 34 0.361 -5.063 -2.843 1.00 0.00 H new ATOM 0 HA GLN A 34 -0.245 -6.974 -1.055 1.00 0.00 H new ATOM 0 HB2 GLN A 34 1.838 -6.535 -2.701 1.00 0.00 H new ATOM 0 HB3 GLN A 34 2.637 -6.198 -1.179 1.00 0.00 H new ATOM 0 HG2 GLN A 34 1.108 -8.538 -0.691 1.00 0.00 H new ATOM 0 HG3 GLN A 34 1.787 -8.773 -2.290 1.00 0.00 H new ATOM 0 HE21 GLN A 34 2.619 -7.693 0.998 1.00 0.00 H new ATOM 0 HE22 GLN A 34 4.257 -8.353 1.039 1.00 0.00 H new ATOM 491 N ASP A 35 1.654 -4.795 0.538 1.00 0.00 N ATOM 492 CA ASP A 35 1.948 -4.240 1.849 1.00 0.00 C ATOM 493 C ASP A 35 0.640 -3.830 2.528 1.00 0.00 C ATOM 494 O ASP A 35 0.483 -4.004 3.736 1.00 0.00 O ATOM 495 CB ASP A 35 2.832 -2.997 1.735 1.00 0.00 C ATOM 496 CG ASP A 35 3.683 -2.694 2.969 1.00 0.00 C ATOM 497 OD1 ASP A 35 4.743 -3.343 3.102 1.00 0.00 O ATOM 498 OD2 ASP A 35 3.255 -1.819 3.753 1.00 0.00 O ATOM 0 H ASP A 35 2.257 -4.458 -0.213 1.00 0.00 H new ATOM 0 HA ASP A 35 2.470 -5.001 2.429 1.00 0.00 H new ATOM 0 HB2 ASP A 35 3.493 -3.117 0.877 1.00 0.00 H new ATOM 0 HB3 ASP A 35 2.197 -2.135 1.530 1.00 0.00 H new ATOM 503 N LEU A 36 -0.265 -3.292 1.723 1.00 0.00 N ATOM 504 CA LEU A 36 -1.554 -2.855 2.232 1.00 0.00 C ATOM 505 C LEU A 36 -2.290 -4.052 2.838 1.00 0.00 C ATOM 506 O LEU A 36 -2.867 -3.947 3.920 1.00 0.00 O ATOM 507 CB LEU A 36 -2.346 -2.136 1.138 1.00 0.00 C ATOM 508 CG LEU A 36 -2.710 -0.678 1.423 1.00 0.00 C ATOM 509 CD1 LEU A 36 -1.491 0.233 1.268 1.00 0.00 C ATOM 510 CD2 LEU A 36 -3.879 -0.224 0.546 1.00 0.00 C ATOM 0 H LEU A 36 -0.131 -3.149 0.722 1.00 0.00 H new ATOM 0 HA LEU A 36 -1.421 -2.124 3.030 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -1.767 -2.172 0.215 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -3.267 -2.691 0.959 1.00 0.00 H new ATOM 0 HG LEU A 36 -3.037 -0.604 2.460 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -1.778 1.264 1.476 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -0.715 -0.076 1.968 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -1.110 0.161 0.249 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -4.118 0.816 0.768 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -3.603 -0.317 -0.504 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -4.750 -0.848 0.749 1.00 0.00 H new ATOM 522 N GLN A 37 -2.246 -5.161 2.116 1.00 0.00 N ATOM 523 CA GLN A 37 -2.902 -6.376 2.569 1.00 0.00 C ATOM 524 C GLN A 37 -2.253 -6.880 3.860 1.00 0.00 C ATOM 525 O GLN A 37 -2.787 -7.768 4.522 1.00 0.00 O ATOM 526 CB GLN A 37 -2.871 -7.454 1.483 1.00 0.00 C ATOM 527 CG GLN A 37 -3.665 -7.014 0.252 1.00 0.00 C ATOM 528 CD GLN A 37 -5.007 -7.746 0.175 1.00 0.00 C ATOM 529 OE1 GLN A 37 -5.132 -8.906 0.531 1.00 0.00 O ATOM 530 NE2 GLN A 37 -6.000 -7.005 -0.308 1.00 0.00 N ATOM 0 H GLN A 37 -1.766 -5.244 1.220 1.00 0.00 H new ATOM 0 HA GLN A 37 -3.947 -6.145 2.776 1.00 0.00 H new ATOM 0 HB2 GLN A 37 -1.839 -7.661 1.200 1.00 0.00 H new ATOM 0 HB3 GLN A 37 -3.286 -8.383 1.875 1.00 0.00 H new ATOM 0 HG2 GLN A 37 -3.835 -5.938 0.290 1.00 0.00 H new ATOM 0 HG3 GLN A 37 -3.086 -7.213 -0.649 1.00 0.00 H new ATOM 0 HE21 GLN A 37 -5.826 -6.040 -0.588 1.00 0.00 H new ATOM 0 HE22 GLN A 37 -6.935 -7.402 -0.399 1.00 0.00 H new ATOM 539 N LEU A 38 -1.110 -6.291 4.178 1.00 0.00 N ATOM 540 CA LEU A 38 -0.382 -6.668 5.378 1.00 0.00 C ATOM 541 C LEU A 38 -0.604 -5.608 6.459 1.00 0.00 C ATOM 542 O LEU A 38 -1.157 -5.902 7.517 1.00 0.00 O ATOM 543 CB LEU A 38 1.092 -6.917 5.055 1.00 0.00 C ATOM 544 CG LEU A 38 1.394 -7.409 3.638 1.00 0.00 C ATOM 545 CD1 LEU A 38 2.841 -7.895 3.522 1.00 0.00 C ATOM 546 CD2 LEU A 38 0.393 -8.483 3.205 1.00 0.00 C ATOM 0 H LEU A 38 -0.670 -5.555 3.626 1.00 0.00 H new ATOM 0 HA LEU A 38 -0.761 -7.611 5.773 1.00 0.00 H new ATOM 0 HB2 LEU A 38 1.642 -5.990 5.221 1.00 0.00 H new ATOM 0 HB3 LEU A 38 1.480 -7.649 5.763 1.00 0.00 H new ATOM 0 HG LEU A 38 1.281 -6.568 2.954 1.00 0.00 H new ATOM 0 HD11 LEU A 38 3.029 -8.239 2.505 1.00 0.00 H new ATOM 0 HD12 LEU A 38 3.520 -7.076 3.759 1.00 0.00 H new ATOM 0 HD13 LEU A 38 3.006 -8.716 4.219 1.00 0.00 H new ATOM 0 HD21 LEU A 38 0.630 -8.815 2.194 1.00 0.00 H new ATOM 0 HD22 LEU A 38 0.450 -9.330 3.888 1.00 0.00 H new ATOM 0 HD23 LEU A 38 -0.615 -8.069 3.223 1.00 0.00 H new ATOM 558 N THR A 39 -0.161 -4.397 6.155 1.00 0.00 N ATOM 559 CA THR A 39 -0.304 -3.292 7.087 1.00 0.00 C ATOM 560 C THR A 39 -1.782 -2.949 7.285 1.00 0.00 C ATOM 561 O THR A 39 -2.222 -2.706 8.408 1.00 0.00 O ATOM 562 CB THR A 39 0.526 -2.119 6.561 1.00 0.00 C ATOM 563 OG1 THR A 39 0.145 -2.010 5.193 1.00 0.00 O ATOM 564 CG2 THR A 39 2.021 -2.439 6.507 1.00 0.00 C ATOM 0 H THR A 39 0.297 -4.157 5.276 1.00 0.00 H new ATOM 0 HA THR A 39 0.071 -3.558 8.075 1.00 0.00 H new ATOM 0 HB THR A 39 0.364 -1.246 7.194 1.00 0.00 H new ATOM 0 HG1 THR A 39 0.757 -2.539 4.640 1.00 0.00 H new ATOM 0 HG21 THR A 39 2.565 -1.574 6.127 1.00 0.00 H new ATOM 0 HG22 THR A 39 2.378 -2.681 7.508 1.00 0.00 H new ATOM 0 HG23 THR A 39 2.187 -3.291 5.847 1.00 0.00 H new ATOM 572 N ARG A 40 -2.508 -2.941 6.177 1.00 0.00 N ATOM 573 CA ARG A 40 -3.928 -2.632 6.214 1.00 0.00 C ATOM 574 C ARG A 40 -4.149 -1.218 6.755 1.00 0.00 C ATOM 575 O ARG A 40 -5.077 -0.983 7.527 1.00 0.00 O ATOM 576 CB ARG A 40 -4.685 -3.631 7.091 1.00 0.00 C ATOM 577 CG ARG A 40 -4.945 -4.936 6.337 1.00 0.00 C ATOM 578 CD ARG A 40 -6.364 -4.966 5.766 1.00 0.00 C ATOM 579 NE ARG A 40 -7.352 -5.017 6.867 1.00 0.00 N ATOM 580 CZ ARG A 40 -8.612 -5.450 6.727 1.00 0.00 C ATOM 581 NH1 ARG A 40 -9.046 -5.873 5.532 1.00 0.00 N ATOM 582 NH2 ARG A 40 -9.439 -5.461 7.782 1.00 0.00 N ATOM 0 H ARG A 40 -2.140 -3.144 5.248 1.00 0.00 H new ATOM 0 HA ARG A 40 -4.310 -2.698 5.195 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -4.110 -3.837 7.994 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -5.632 -3.196 7.409 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -4.222 -5.043 5.529 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -4.801 -5.783 7.008 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -6.537 -4.082 5.152 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -6.485 -5.833 5.117 1.00 0.00 H new ATOM 0 HE ARG A 40 -7.055 -4.703 7.791 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -8.417 -5.865 4.729 1.00 0.00 H new ATOM 0 HH12 ARG A 40 -10.005 -6.203 5.425 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -9.109 -5.140 8.692 1.00 0.00 H new ATOM 0 HH22 ARG A 40 -10.398 -5.791 7.675 1.00 0.00 H new ATOM 596 N SER A 41 -3.281 -0.313 6.328 1.00 0.00 N ATOM 597 CA SER A 41 -3.370 1.072 6.760 1.00 0.00 C ATOM 598 C SER A 41 -2.365 1.927 5.986 1.00 0.00 C ATOM 599 O SER A 41 -1.168 1.891 6.267 1.00 0.00 O ATOM 600 CB SER A 41 -3.124 1.196 8.265 1.00 0.00 C ATOM 601 OG SER A 41 -4.317 0.998 9.019 1.00 0.00 O ATOM 0 H SER A 41 -2.513 -0.511 5.687 1.00 0.00 H new ATOM 0 HA SER A 41 -4.378 1.431 6.553 1.00 0.00 H new ATOM 0 HB2 SER A 41 -2.376 0.465 8.572 1.00 0.00 H new ATOM 0 HB3 SER A 41 -2.715 2.182 8.486 1.00 0.00 H new ATOM 0 HG SER A 41 -4.677 0.105 8.834 1.00 0.00 H new ATOM 607 N VAL A 42 -2.889 2.676 5.027 1.00 0.00 N ATOM 608 CA VAL A 42 -2.052 3.539 4.210 1.00 0.00 C ATOM 609 C VAL A 42 -0.991 4.198 5.094 1.00 0.00 C ATOM 610 O VAL A 42 0.107 4.502 4.630 1.00 0.00 O ATOM 611 CB VAL A 42 -2.920 4.552 3.460 1.00 0.00 C ATOM 612 CG1 VAL A 42 -4.117 3.865 2.800 1.00 0.00 C ATOM 613 CG2 VAL A 42 -3.378 5.676 4.391 1.00 0.00 C ATOM 0 H VAL A 42 -3.882 2.703 4.797 1.00 0.00 H new ATOM 0 HA VAL A 42 -1.528 2.957 3.452 1.00 0.00 H new ATOM 0 HB VAL A 42 -2.312 4.996 2.672 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -4.718 4.607 2.274 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -3.762 3.117 2.091 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -4.726 3.381 3.564 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -3.993 6.382 3.833 1.00 0.00 H new ATOM 0 HG22 VAL A 42 -3.961 5.255 5.210 1.00 0.00 H new ATOM 0 HG23 VAL A 42 -2.507 6.193 4.794 1.00 0.00 H new ATOM 623 N GLU A 43 -1.357 4.401 6.351 1.00 0.00 N ATOM 624 CA GLU A 43 -0.451 5.019 7.304 1.00 0.00 C ATOM 625 C GLU A 43 0.748 4.105 7.565 1.00 0.00 C ATOM 626 O GLU A 43 1.882 4.454 7.240 1.00 0.00 O ATOM 627 CB GLU A 43 -1.175 5.360 8.607 1.00 0.00 C ATOM 628 CG GLU A 43 -1.325 6.874 8.771 1.00 0.00 C ATOM 629 CD GLU A 43 -2.237 7.210 9.953 1.00 0.00 C ATOM 630 OE1 GLU A 43 -3.366 6.674 9.968 1.00 0.00 O ATOM 631 OE2 GLU A 43 -1.784 7.995 10.814 1.00 0.00 O ATOM 0 H GLU A 43 -2.269 4.148 6.732 1.00 0.00 H new ATOM 0 HA GLU A 43 -0.085 5.952 6.876 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -2.159 4.891 8.614 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -0.621 4.952 9.453 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -0.345 7.326 8.924 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -1.735 7.304 7.857 1.00 0.00 H new ATOM 638 N ILE A 44 0.457 2.953 8.151 1.00 0.00 N ATOM 639 CA ILE A 44 1.497 1.986 8.460 1.00 0.00 C ATOM 640 C ILE A 44 2.201 1.570 7.167 1.00 0.00 C ATOM 641 O ILE A 44 3.331 1.086 7.200 1.00 0.00 O ATOM 642 CB ILE A 44 0.918 0.811 9.251 1.00 0.00 C ATOM 643 CG1 ILE A 44 0.462 1.258 10.641 1.00 0.00 C ATOM 644 CG2 ILE A 44 1.915 -0.347 9.319 1.00 0.00 C ATOM 645 CD1 ILE A 44 -0.932 0.714 10.961 1.00 0.00 C ATOM 0 H ILE A 44 -0.484 2.667 8.420 1.00 0.00 H new ATOM 0 HA ILE A 44 2.253 2.433 9.105 1.00 0.00 H new ATOM 0 HB ILE A 44 0.036 0.446 8.725 1.00 0.00 H new ATOM 0 HG12 ILE A 44 1.173 0.910 11.390 1.00 0.00 H new ATOM 0 HG13 ILE A 44 0.452 2.347 10.692 1.00 0.00 H new ATOM 0 HG21 ILE A 44 1.479 -1.169 9.886 1.00 0.00 H new ATOM 0 HG22 ILE A 44 2.148 -0.686 8.310 1.00 0.00 H new ATOM 0 HG23 ILE A 44 2.829 -0.012 9.809 1.00 0.00 H new ATOM 0 HD11 ILE A 44 -1.233 1.046 11.955 1.00 0.00 H new ATOM 0 HD12 ILE A 44 -1.645 1.083 10.224 1.00 0.00 H new ATOM 0 HD13 ILE A 44 -0.913 -0.375 10.933 1.00 0.00 H new ATOM 657 N THR A 45 1.504 1.775 6.059 1.00 0.00 N ATOM 658 CA THR A 45 2.048 1.427 4.758 1.00 0.00 C ATOM 659 C THR A 45 3.174 2.390 4.376 1.00 0.00 C ATOM 660 O THR A 45 4.259 1.959 3.987 1.00 0.00 O ATOM 661 CB THR A 45 0.895 1.411 3.752 1.00 0.00 C ATOM 662 OG1 THR A 45 -0.154 0.731 4.437 1.00 0.00 O ATOM 663 CG2 THR A 45 1.187 0.521 2.541 1.00 0.00 C ATOM 0 H THR A 45 0.567 2.178 6.036 1.00 0.00 H new ATOM 0 HA THR A 45 2.501 0.436 4.771 1.00 0.00 H new ATOM 0 HB THR A 45 0.693 2.428 3.415 1.00 0.00 H new ATOM 0 HG1 THR A 45 0.123 -0.189 4.629 1.00 0.00 H new ATOM 0 HG21 THR A 45 0.337 0.545 1.859 1.00 0.00 H new ATOM 0 HG22 THR A 45 2.076 0.886 2.027 1.00 0.00 H new ATOM 0 HG23 THR A 45 1.356 -0.503 2.874 1.00 0.00 H new ATOM 671 N THR A 46 2.878 3.675 4.500 1.00 0.00 N ATOM 672 CA THR A 46 3.851 4.703 4.172 1.00 0.00 C ATOM 673 C THR A 46 4.964 4.737 5.223 1.00 0.00 C ATOM 674 O THR A 46 6.111 5.048 4.907 1.00 0.00 O ATOM 675 CB THR A 46 3.107 6.032 4.032 1.00 0.00 C ATOM 676 OG1 THR A 46 2.305 6.107 5.207 1.00 0.00 O ATOM 677 CG2 THR A 46 2.091 6.016 2.888 1.00 0.00 C ATOM 0 H THR A 46 1.977 4.028 4.823 1.00 0.00 H new ATOM 0 HA THR A 46 4.347 4.491 3.225 1.00 0.00 H new ATOM 0 HB THR A 46 3.826 6.835 3.868 1.00 0.00 H new ATOM 0 HG1 THR A 46 2.540 5.372 5.811 1.00 0.00 H new ATOM 0 HG21 THR A 46 1.591 6.983 2.832 1.00 0.00 H new ATOM 0 HG22 THR A 46 2.605 5.819 1.947 1.00 0.00 H new ATOM 0 HG23 THR A 46 1.352 5.235 3.068 1.00 0.00 H new ATOM 685 N ASP A 47 4.585 4.414 6.450 1.00 0.00 N ATOM 686 CA ASP A 47 5.535 4.405 7.549 1.00 0.00 C ATOM 687 C ASP A 47 6.773 3.604 7.139 1.00 0.00 C ATOM 688 O ASP A 47 7.855 3.801 7.691 1.00 0.00 O ATOM 689 CB ASP A 47 4.935 3.744 8.792 1.00 0.00 C ATOM 690 CG ASP A 47 4.607 4.702 9.939 1.00 0.00 C ATOM 691 OD1 ASP A 47 4.600 5.924 9.673 1.00 0.00 O ATOM 692 OD2 ASP A 47 4.371 4.192 11.055 1.00 0.00 O ATOM 0 H ASP A 47 3.632 4.156 6.708 1.00 0.00 H new ATOM 0 HA ASP A 47 5.793 5.438 7.780 1.00 0.00 H new ATOM 0 HB2 ASP A 47 4.023 3.222 8.503 1.00 0.00 H new ATOM 0 HB3 ASP A 47 5.632 2.990 9.157 1.00 0.00 H new ATOM 697 N ASN A 48 6.572 2.717 6.176 1.00 0.00 N ATOM 698 CA ASN A 48 7.659 1.885 5.686 1.00 0.00 C ATOM 699 C ASN A 48 8.464 2.666 4.646 1.00 0.00 C ATOM 700 O ASN A 48 9.682 2.516 4.558 1.00 0.00 O ATOM 701 CB ASN A 48 7.123 0.618 5.016 1.00 0.00 C ATOM 702 CG ASN A 48 5.914 0.066 5.773 1.00 0.00 C ATOM 703 OD1 ASN A 48 5.920 -0.078 6.984 1.00 0.00 O ATOM 704 ND2 ASN A 48 4.879 -0.234 4.993 1.00 0.00 N ATOM 0 H ASN A 48 5.673 2.556 5.722 1.00 0.00 H new ATOM 0 HA ASN A 48 8.282 1.607 6.536 1.00 0.00 H new ATOM 0 HB2 ASN A 48 6.842 0.838 3.986 1.00 0.00 H new ATOM 0 HB3 ASN A 48 7.908 -0.137 4.978 1.00 0.00 H new ATOM 0 HD21 ASN A 48 4.024 -0.609 5.403 1.00 0.00 H new ATOM 0 HD22 ASN A 48 4.941 -0.089 3.985 1.00 0.00 H new ATOM 711 N ILE A 49 7.752 3.483 3.884 1.00 0.00 N ATOM 712 CA ILE A 49 8.385 4.288 2.854 1.00 0.00 C ATOM 713 C ILE A 49 8.964 5.556 3.486 1.00 0.00 C ATOM 714 O ILE A 49 10.159 5.823 3.369 1.00 0.00 O ATOM 715 CB ILE A 49 7.406 4.563 1.711 1.00 0.00 C ATOM 716 CG1 ILE A 49 6.771 3.265 1.209 1.00 0.00 C ATOM 717 CG2 ILE A 49 8.084 5.343 0.583 1.00 0.00 C ATOM 718 CD1 ILE A 49 5.248 3.393 1.133 1.00 0.00 C ATOM 0 H ILE A 49 6.742 3.605 3.960 1.00 0.00 H new ATOM 0 HA ILE A 49 9.218 3.746 2.406 1.00 0.00 H new ATOM 0 HB ILE A 49 6.600 5.188 2.095 1.00 0.00 H new ATOM 0 HG12 ILE A 49 7.168 3.019 0.224 1.00 0.00 H new ATOM 0 HG13 ILE A 49 7.038 2.444 1.875 1.00 0.00 H new ATOM 0 HG21 ILE A 49 7.366 5.525 -0.216 1.00 0.00 H new ATOM 0 HG22 ILE A 49 8.448 6.296 0.967 1.00 0.00 H new ATOM 0 HG23 ILE A 49 8.922 4.765 0.193 1.00 0.00 H new ATOM 0 HD11 ILE A 49 4.822 2.457 0.773 1.00 0.00 H new ATOM 0 HD12 ILE A 49 4.852 3.615 2.124 1.00 0.00 H new ATOM 0 HD13 ILE A 49 4.984 4.199 0.448 1.00 0.00 H new ATOM 730 N LEU A 50 8.089 6.303 4.143 1.00 0.00 N ATOM 731 CA LEU A 50 8.497 7.536 4.794 1.00 0.00 C ATOM 732 C LEU A 50 9.848 7.322 5.481 1.00 0.00 C ATOM 733 O LEU A 50 10.732 8.173 5.398 1.00 0.00 O ATOM 734 CB LEU A 50 7.400 8.033 5.737 1.00 0.00 C ATOM 735 CG LEU A 50 6.384 9.004 5.131 1.00 0.00 C ATOM 736 CD1 LEU A 50 4.954 8.495 5.331 1.00 0.00 C ATOM 737 CD2 LEU A 50 6.573 10.415 5.690 1.00 0.00 C ATOM 0 H LEU A 50 7.099 6.078 4.238 1.00 0.00 H new ATOM 0 HA LEU A 50 8.635 8.328 4.058 1.00 0.00 H new ATOM 0 HB2 LEU A 50 6.861 7.168 6.123 1.00 0.00 H new ATOM 0 HB3 LEU A 50 7.874 8.519 6.590 1.00 0.00 H new ATOM 0 HG LEU A 50 6.561 9.057 4.057 1.00 0.00 H new ATOM 0 HD11 LEU A 50 4.251 9.203 4.892 1.00 0.00 H new ATOM 0 HD12 LEU A 50 4.842 7.525 4.847 1.00 0.00 H new ATOM 0 HD13 LEU A 50 4.749 8.395 6.397 1.00 0.00 H new ATOM 0 HD21 LEU A 50 5.839 11.085 5.243 1.00 0.00 H new ATOM 0 HD22 LEU A 50 6.438 10.399 6.772 1.00 0.00 H new ATOM 0 HD23 LEU A 50 7.577 10.768 5.454 1.00 0.00 H new ATOM 749 N GLU A 51 9.964 6.180 6.143 1.00 0.00 N ATOM 750 CA GLU A 51 11.192 5.843 6.844 1.00 0.00 C ATOM 751 C GLU A 51 12.180 5.171 5.889 1.00 0.00 C ATOM 752 O GLU A 51 13.393 5.278 6.068 1.00 0.00 O ATOM 753 CB GLU A 51 10.906 4.952 8.054 1.00 0.00 C ATOM 754 CG GLU A 51 10.982 5.753 9.355 1.00 0.00 C ATOM 755 CD GLU A 51 11.477 4.878 10.509 1.00 0.00 C ATOM 756 OE1 GLU A 51 10.647 4.101 11.028 1.00 0.00 O ATOM 757 OE2 GLU A 51 12.674 5.006 10.846 1.00 0.00 O ATOM 0 H GLU A 51 9.228 5.477 6.209 1.00 0.00 H new ATOM 0 HA GLU A 51 11.642 6.765 7.212 1.00 0.00 H new ATOM 0 HB2 GLU A 51 9.917 4.505 7.955 1.00 0.00 H new ATOM 0 HB3 GLU A 51 11.624 4.133 8.085 1.00 0.00 H new ATOM 0 HG2 GLU A 51 11.652 6.603 9.225 1.00 0.00 H new ATOM 0 HG3 GLU A 51 9.999 6.157 9.596 1.00 0.00 H new ATOM 764 N GLY A 52 11.626 4.493 4.895 1.00 0.00 N ATOM 765 CA GLY A 52 12.444 3.803 3.912 1.00 0.00 C ATOM 766 C GLY A 52 12.752 2.373 4.361 1.00 0.00 C ATOM 767 O GLY A 52 13.759 2.131 5.024 1.00 0.00 O ATOM 0 H GLY A 52 10.620 4.407 4.749 1.00 0.00 H new ATOM 0 HA2 GLY A 52 11.927 3.783 2.953 1.00 0.00 H new ATOM 0 HA3 GLY A 52 13.375 4.349 3.761 1.00 0.00 H new ATOM 771 N ARG A 53 11.866 1.464 3.981 1.00 0.00 N ATOM 772 CA ARG A 53 12.031 0.065 4.336 1.00 0.00 C ATOM 773 C ARG A 53 11.856 -0.821 3.101 1.00 0.00 C ATOM 774 O ARG A 53 12.750 -1.590 2.752 1.00 0.00 O ATOM 775 CB ARG A 53 11.019 -0.355 5.405 1.00 0.00 C ATOM 776 CG ARG A 53 11.728 -0.837 6.672 1.00 0.00 C ATOM 777 CD ARG A 53 11.599 -2.354 6.829 1.00 0.00 C ATOM 778 NE ARG A 53 12.941 -2.966 6.947 1.00 0.00 N ATOM 779 CZ ARG A 53 13.821 -2.668 7.913 1.00 0.00 C ATOM 780 NH1 ARG A 53 13.506 -1.764 8.850 1.00 0.00 N ATOM 781 NH2 ARG A 53 15.016 -3.274 7.941 1.00 0.00 N ATOM 0 H ARG A 53 11.032 1.669 3.431 1.00 0.00 H new ATOM 0 HA ARG A 53 13.037 -0.059 4.736 1.00 0.00 H new ATOM 0 HB2 ARG A 53 10.369 0.486 5.646 1.00 0.00 H new ATOM 0 HB3 ARG A 53 10.382 -1.149 5.016 1.00 0.00 H new ATOM 0 HG2 ARG A 53 12.781 -0.560 6.631 1.00 0.00 H new ATOM 0 HG3 ARG A 53 11.301 -0.340 7.543 1.00 0.00 H new ATOM 0 HD2 ARG A 53 11.005 -2.587 7.713 1.00 0.00 H new ATOM 0 HD3 ARG A 53 11.073 -2.773 5.971 1.00 0.00 H new ATOM 0 HE ARG A 53 13.214 -3.658 6.249 1.00 0.00 H new ATOM 0 HH11 ARG A 53 12.597 -1.303 8.828 1.00 0.00 H new ATOM 0 HH12 ARG A 53 14.176 -1.537 9.585 1.00 0.00 H new ATOM 0 HH21 ARG A 53 15.256 -3.962 7.227 1.00 0.00 H new ATOM 0 HH22 ARG A 53 15.686 -3.047 8.676 1.00 0.00 H new ATOM 795 N ILE A 54 10.697 -0.683 2.474 1.00 0.00 N ATOM 796 CA ILE A 54 10.393 -1.461 1.285 1.00 0.00 C ATOM 797 C ILE A 54 11.277 -0.986 0.130 1.00 0.00 C ATOM 798 O ILE A 54 10.947 -0.017 -0.552 1.00 0.00 O ATOM 799 CB ILE A 54 8.895 -1.405 0.976 1.00 0.00 C ATOM 800 CG1 ILE A 54 8.076 -1.997 2.125 1.00 0.00 C ATOM 801 CG2 ILE A 54 8.585 -2.084 -0.359 1.00 0.00 C ATOM 802 CD1 ILE A 54 6.778 -1.214 2.332 1.00 0.00 C ATOM 0 H ILE A 54 9.958 -0.044 2.767 1.00 0.00 H new ATOM 0 HA ILE A 54 10.622 -2.514 1.450 1.00 0.00 H new ATOM 0 HB ILE A 54 8.605 -0.359 0.880 1.00 0.00 H new ATOM 0 HG12 ILE A 54 7.845 -3.041 1.912 1.00 0.00 H new ATOM 0 HG13 ILE A 54 8.665 -1.981 3.042 1.00 0.00 H new ATOM 0 HG21 ILE A 54 7.514 -2.030 -0.555 1.00 0.00 H new ATOM 0 HG22 ILE A 54 9.126 -1.578 -1.159 1.00 0.00 H new ATOM 0 HG23 ILE A 54 8.894 -3.128 -0.316 1.00 0.00 H new ATOM 0 HD11 ILE A 54 6.214 -1.655 3.154 1.00 0.00 H new ATOM 0 HD12 ILE A 54 7.013 -0.176 2.568 1.00 0.00 H new ATOM 0 HD13 ILE A 54 6.181 -1.252 1.421 1.00 0.00 H new