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 -85:sc= 0.892 USER MOD Set 1.2: A 45 THR OG1 : rot -60:sc= -1.95! USER MOD Set 2.1: A 14 ASN : amide:sc= -0.343 X(o=0.63,f=0.84) USER MOD Set 2.2: A 29 TYR OH : rot -96:sc= 0.973 USER MOD Single : A 16 MET CE :methyl -137:sc= 0 (180deg=-2.71!) USER MOD Single : A 18 HIS : no HD1:sc= -3.3! K(o=-3.3!,f=-2.3) USER MOD Single : A 19 GLN : amide:sc= -0.069 X(o=-0.069,f=-0.34) USER MOD Single : A 21 GLN : amide:sc= -3.39! C(o=-3.4!,f=-11!) USER MOD Single : A 23 MET CE :methyl -109:sc= -0.326 (180deg=-2.55!) USER MOD Single : A 26 GLN : amide:sc=-0.00788 X(o=-0.0079,f=0) USER MOD Single : A 30 HIS : no HD1:sc= -1.64! K(o=-1.6!,f=-0.43) USER MOD Single : A 34 GLN : amide:sc= -3.36! C(o=-3.4!,f=-5.5!) USER MOD Single : A 37 GLN : amide:sc= -0.274 K(o=-0.27,f=-2.4!) USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 46 THR OG1 : rot 180:sc= 0.00166 USER MOD Single : A 48 ASN : amide:sc= -4.6! K(o=-4.6!,f=-2.2) USER MOD ----------------------------------------------------------------- ATOM 148 N ASN A 14 -7.625 -1.231 -3.162 1.00 0.00 N ATOM 149 CA ASN A 14 -7.194 -0.634 -4.414 1.00 0.00 C ATOM 150 C ASN A 14 -7.276 0.889 -4.303 1.00 0.00 C ATOM 151 O ASN A 14 -6.358 1.596 -4.718 1.00 0.00 O ATOM 152 CB ASN A 14 -8.093 -1.073 -5.572 1.00 0.00 C ATOM 153 CG ASN A 14 -7.350 -0.986 -6.906 1.00 0.00 C ATOM 154 OD1 ASN A 14 -7.534 -0.070 -7.691 1.00 0.00 O ATOM 155 ND2 ASN A 14 -6.503 -1.989 -7.119 1.00 0.00 N ATOM 0 HA ASN A 14 -6.172 -0.959 -4.608 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -8.432 -2.096 -5.406 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -8.982 -0.444 -5.605 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -5.959 -2.023 -7.981 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -6.397 -2.724 -6.420 1.00 0.00 H new ATOM 162 N ALA A 15 -8.382 1.351 -3.739 1.00 0.00 N ATOM 163 CA ALA A 15 -8.596 2.778 -3.568 1.00 0.00 C ATOM 164 C ALA A 15 -7.503 3.347 -2.660 1.00 0.00 C ATOM 165 O ALA A 15 -6.871 4.347 -2.996 1.00 0.00 O ATOM 166 CB ALA A 15 -10.000 3.021 -3.013 1.00 0.00 C ATOM 0 H ALA A 15 -9.140 0.762 -3.394 1.00 0.00 H new ATOM 0 HA ALA A 15 -8.531 3.294 -4.526 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -10.160 4.091 -2.885 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -10.740 2.624 -3.708 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -10.102 2.521 -2.050 1.00 0.00 H new ATOM 172 N MET A 16 -7.315 2.685 -1.528 1.00 0.00 N ATOM 173 CA MET A 16 -6.310 3.113 -0.569 1.00 0.00 C ATOM 174 C MET A 16 -4.959 3.333 -1.253 1.00 0.00 C ATOM 175 O MET A 16 -4.404 4.429 -1.200 1.00 0.00 O ATOM 176 CB MET A 16 -6.163 2.052 0.524 1.00 0.00 C ATOM 177 CG MET A 16 -7.451 1.923 1.339 1.00 0.00 C ATOM 178 SD MET A 16 -7.060 1.677 3.063 1.00 0.00 S ATOM 179 CE MET A 16 -6.459 -0.003 3.008 1.00 0.00 C ATOM 0 H MET A 16 -7.841 1.856 -1.253 1.00 0.00 H new ATOM 0 HA MET A 16 -6.632 4.057 -0.130 1.00 0.00 H new ATOM 0 HB2 MET A 16 -5.916 1.091 0.072 1.00 0.00 H new ATOM 0 HB3 MET A 16 -5.336 2.316 1.183 1.00 0.00 H new ATOM 0 HG2 MET A 16 -8.058 2.820 1.220 1.00 0.00 H new ATOM 0 HG3 MET A 16 -8.043 1.086 0.969 1.00 0.00 H new ATOM 0 HE1 MET A 16 -6.864 -0.562 3.852 1.00 0.00 H new ATOM 0 HE2 MET A 16 -6.775 -0.472 2.076 1.00 0.00 H new ATOM 0 HE3 MET A 16 -5.370 -0.002 3.062 1.00 0.00 H new ATOM 189 N ALA A 17 -4.469 2.273 -1.879 1.00 0.00 N ATOM 190 CA ALA A 17 -3.193 2.336 -2.572 1.00 0.00 C ATOM 191 C ALA A 17 -3.134 3.618 -3.405 1.00 0.00 C ATOM 192 O ALA A 17 -2.230 4.434 -3.230 1.00 0.00 O ATOM 193 CB ALA A 17 -3.012 1.078 -3.424 1.00 0.00 C ATOM 0 H ALA A 17 -4.933 1.365 -1.921 1.00 0.00 H new ATOM 0 HA ALA A 17 -2.369 2.368 -1.859 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -2.055 1.125 -3.944 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -3.033 0.198 -2.782 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -3.819 1.014 -4.154 1.00 0.00 H new ATOM 199 N HIS A 18 -4.108 3.755 -4.292 1.00 0.00 N ATOM 200 CA HIS A 18 -4.177 4.923 -5.153 1.00 0.00 C ATOM 201 C HIS A 18 -3.891 6.183 -4.332 1.00 0.00 C ATOM 202 O HIS A 18 -2.909 6.880 -4.580 1.00 0.00 O ATOM 203 CB HIS A 18 -5.521 4.983 -5.881 1.00 0.00 C ATOM 204 CG HIS A 18 -5.949 6.378 -6.268 1.00 0.00 C ATOM 205 ND1 HIS A 18 -5.195 7.192 -7.095 1.00 0.00 N ATOM 206 CD2 HIS A 18 -7.061 7.094 -5.932 1.00 0.00 C ATOM 207 CE1 HIS A 18 -5.833 8.344 -7.243 1.00 0.00 C ATOM 208 NE2 HIS A 18 -6.988 8.282 -6.521 1.00 0.00 N ATOM 0 H HIS A 18 -4.856 3.076 -4.433 1.00 0.00 H new ATOM 0 HA HIS A 18 -3.413 4.854 -5.927 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -5.463 4.369 -6.780 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -6.288 4.543 -5.243 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -7.864 6.753 -5.295 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -5.497 9.185 -7.832 1.00 0.00 H new ATOM 0 HE2 HIS A 18 -7.682 9.026 -6.446 1.00 0.00 H new ATOM 216 N GLN A 19 -4.768 6.435 -3.371 1.00 0.00 N ATOM 217 CA GLN A 19 -4.622 7.598 -2.513 1.00 0.00 C ATOM 218 C GLN A 19 -3.155 7.792 -2.125 1.00 0.00 C ATOM 219 O GLN A 19 -2.644 8.910 -2.152 1.00 0.00 O ATOM 220 CB GLN A 19 -5.506 7.476 -1.270 1.00 0.00 C ATOM 221 CG GLN A 19 -6.789 8.296 -1.426 1.00 0.00 C ATOM 222 CD GLN A 19 -6.774 9.518 -0.506 1.00 0.00 C ATOM 223 OE1 GLN A 19 -6.421 9.446 0.660 1.00 0.00 O ATOM 224 NE2 GLN A 19 -7.176 10.642 -1.093 1.00 0.00 N ATOM 0 H GLN A 19 -5.581 5.854 -3.168 1.00 0.00 H new ATOM 0 HA GLN A 19 -4.950 8.477 -3.068 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -5.758 6.429 -1.100 1.00 0.00 H new ATOM 0 HB3 GLN A 19 -4.956 7.818 -0.393 1.00 0.00 H new ATOM 0 HG2 GLN A 19 -6.896 8.618 -2.462 1.00 0.00 H new ATOM 0 HG3 GLN A 19 -7.653 7.673 -1.195 1.00 0.00 H new ATOM 0 HE21 GLN A 19 -7.458 10.633 -2.073 1.00 0.00 H new ATOM 0 HE22 GLN A 19 -7.202 11.513 -0.563 1.00 0.00 H new ATOM 233 N ILE A 20 -2.518 6.684 -1.774 1.00 0.00 N ATOM 234 CA ILE A 20 -1.119 6.718 -1.382 1.00 0.00 C ATOM 235 C ILE A 20 -0.262 7.087 -2.594 1.00 0.00 C ATOM 236 O ILE A 20 0.528 8.028 -2.537 1.00 0.00 O ATOM 237 CB ILE A 20 -0.716 5.397 -0.723 1.00 0.00 C ATOM 238 CG1 ILE A 20 -1.497 5.170 0.573 1.00 0.00 C ATOM 239 CG2 ILE A 20 0.797 5.336 -0.498 1.00 0.00 C ATOM 240 CD1 ILE A 20 -1.205 3.785 1.153 1.00 0.00 C ATOM 0 H ILE A 20 -2.945 5.758 -1.753 1.00 0.00 H new ATOM 0 HA ILE A 20 -0.953 7.488 -0.629 1.00 0.00 H new ATOM 0 HB ILE A 20 -0.974 4.584 -1.401 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -1.231 5.937 1.301 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -2.565 5.270 0.380 1.00 0.00 H new ATOM 0 HG21 ILE A 20 1.057 4.387 -0.029 1.00 0.00 H new ATOM 0 HG22 ILE A 20 1.311 5.420 -1.456 1.00 0.00 H new ATOM 0 HG23 ILE A 20 1.102 6.157 0.151 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -1.772 3.649 2.074 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -1.494 3.020 0.432 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -0.140 3.697 1.367 1.00 0.00 H new ATOM 252 N GLN A 21 -0.448 6.327 -3.663 1.00 0.00 N ATOM 253 CA GLN A 21 0.298 6.562 -4.888 1.00 0.00 C ATOM 254 C GLN A 21 0.456 8.064 -5.132 1.00 0.00 C ATOM 255 O GLN A 21 1.559 8.541 -5.398 1.00 0.00 O ATOM 256 CB GLN A 21 -0.376 5.880 -6.080 1.00 0.00 C ATOM 257 CG GLN A 21 0.647 5.531 -7.163 1.00 0.00 C ATOM 258 CD GLN A 21 0.866 6.711 -8.112 1.00 0.00 C ATOM 259 OE1 GLN A 21 0.740 7.868 -7.745 1.00 0.00 O ATOM 260 NE2 GLN A 21 1.199 6.356 -9.349 1.00 0.00 N ATOM 0 H GLN A 21 -1.105 5.548 -3.707 1.00 0.00 H new ATOM 0 HA GLN A 21 1.290 6.125 -4.776 1.00 0.00 H new ATOM 0 HB2 GLN A 21 -0.882 4.974 -5.747 1.00 0.00 H new ATOM 0 HB3 GLN A 21 -1.140 6.537 -6.495 1.00 0.00 H new ATOM 0 HG2 GLN A 21 1.593 5.253 -6.698 1.00 0.00 H new ATOM 0 HG3 GLN A 21 0.303 4.665 -7.728 1.00 0.00 H new ATOM 0 HE21 GLN A 21 1.288 5.369 -9.590 1.00 0.00 H new ATOM 0 HE22 GLN A 21 1.366 7.071 -10.057 1.00 0.00 H new ATOM 269 N GLU A 22 -0.662 8.768 -5.035 1.00 0.00 N ATOM 270 CA GLU A 22 -0.661 10.206 -5.242 1.00 0.00 C ATOM 271 C GLU A 22 0.447 10.861 -4.416 1.00 0.00 C ATOM 272 O GLU A 22 1.306 11.553 -4.960 1.00 0.00 O ATOM 273 CB GLU A 22 -2.026 10.810 -4.905 1.00 0.00 C ATOM 274 CG GLU A 22 -3.047 10.506 -6.003 1.00 0.00 C ATOM 275 CD GLU A 22 -4.472 10.523 -5.447 1.00 0.00 C ATOM 276 OE1 GLU A 22 -5.052 11.630 -5.406 1.00 0.00 O ATOM 277 OE2 GLU A 22 -4.950 9.429 -5.076 1.00 0.00 O ATOM 0 H GLU A 22 -1.575 8.369 -4.816 1.00 0.00 H new ATOM 0 HA GLU A 22 -0.465 10.401 -6.296 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -2.379 10.411 -3.954 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -1.930 11.889 -4.782 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -2.956 11.241 -6.803 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -2.835 9.531 -6.441 1.00 0.00 H new ATOM 284 N MET A 23 0.392 10.620 -3.114 1.00 0.00 N ATOM 285 CA MET A 23 1.381 11.178 -2.207 1.00 0.00 C ATOM 286 C MET A 23 2.748 10.524 -2.416 1.00 0.00 C ATOM 287 O MET A 23 3.778 11.190 -2.332 1.00 0.00 O ATOM 288 CB MET A 23 0.927 10.963 -0.762 1.00 0.00 C ATOM 289 CG MET A 23 -0.100 12.018 -0.346 1.00 0.00 C ATOM 290 SD MET A 23 0.237 12.576 1.316 1.00 0.00 S ATOM 291 CE MET A 23 -0.300 11.145 2.238 1.00 0.00 C ATOM 0 H MET A 23 -0.322 10.046 -2.666 1.00 0.00 H new ATOM 0 HA MET A 23 1.475 12.244 -2.413 1.00 0.00 H new ATOM 0 HB2 MET A 23 0.494 9.968 -0.658 1.00 0.00 H new ATOM 0 HB3 MET A 23 1.789 11.007 -0.096 1.00 0.00 H new ATOM 0 HG2 MET A 23 -0.067 12.862 -1.035 1.00 0.00 H new ATOM 0 HG3 MET A 23 -1.105 11.601 -0.401 1.00 0.00 H new ATOM 0 HE1 MET A 23 -1.223 11.379 2.768 1.00 0.00 H new ATOM 0 HE2 MET A 23 -0.475 10.316 1.553 1.00 0.00 H new ATOM 0 HE3 MET A 23 0.470 10.865 2.957 1.00 0.00 H new ATOM 301 N PHE A 24 2.712 9.227 -2.685 1.00 0.00 N ATOM 302 CA PHE A 24 3.936 8.475 -2.907 1.00 0.00 C ATOM 303 C PHE A 24 3.835 7.625 -4.175 1.00 0.00 C ATOM 304 O PHE A 24 3.565 6.427 -4.105 1.00 0.00 O ATOM 305 CB PHE A 24 4.117 7.550 -1.701 1.00 0.00 C ATOM 306 CG PHE A 24 3.989 8.256 -0.350 1.00 0.00 C ATOM 307 CD1 PHE A 24 2.773 8.694 0.076 1.00 0.00 C ATOM 308 CD2 PHE A 24 5.090 8.446 0.425 1.00 0.00 C ATOM 309 CE1 PHE A 24 2.654 9.350 1.330 1.00 0.00 C ATOM 310 CE2 PHE A 24 4.971 9.102 1.679 1.00 0.00 C ATOM 311 CZ PHE A 24 3.755 9.540 2.105 1.00 0.00 C ATOM 0 H PHE A 24 1.855 8.678 -2.754 1.00 0.00 H new ATOM 0 HA PHE A 24 4.776 9.159 -3.026 1.00 0.00 H new ATOM 0 HB2 PHE A 24 3.376 6.752 -1.754 1.00 0.00 H new ATOM 0 HB3 PHE A 24 5.098 7.079 -1.762 1.00 0.00 H new ATOM 0 HD1 PHE A 24 1.899 8.543 -0.539 1.00 0.00 H new ATOM 0 HD2 PHE A 24 6.055 8.098 0.087 1.00 0.00 H new ATOM 0 HE1 PHE A 24 1.689 9.698 1.668 1.00 0.00 H new ATOM 0 HE2 PHE A 24 5.845 9.253 2.294 1.00 0.00 H new ATOM 0 HZ PHE A 24 3.664 10.039 3.059 1.00 0.00 H new ATOM 321 N PRO A 25 4.062 8.297 -5.336 1.00 0.00 N ATOM 322 CA PRO A 25 4.000 7.617 -6.618 1.00 0.00 C ATOM 323 C PRO A 25 5.239 6.746 -6.839 1.00 0.00 C ATOM 324 O PRO A 25 5.154 5.684 -7.453 1.00 0.00 O ATOM 325 CB PRO A 25 3.864 8.728 -7.647 1.00 0.00 C ATOM 326 CG PRO A 25 4.322 9.999 -6.950 1.00 0.00 C ATOM 327 CD PRO A 25 4.384 9.716 -5.457 1.00 0.00 C ATOM 0 HA PRO A 25 3.161 6.924 -6.686 1.00 0.00 H new ATOM 0 HB2 PRO A 25 4.475 8.523 -8.526 1.00 0.00 H new ATOM 0 HB3 PRO A 25 2.833 8.820 -7.989 1.00 0.00 H new ATOM 0 HG2 PRO A 25 5.300 10.307 -7.321 1.00 0.00 H new ATOM 0 HG3 PRO A 25 3.631 10.817 -7.155 1.00 0.00 H new ATOM 0 HD2 PRO A 25 5.373 9.934 -5.053 1.00 0.00 H new ATOM 0 HD3 PRO A 25 3.672 10.332 -4.907 1.00 0.00 H new ATOM 335 N GLN A 26 6.360 7.229 -6.324 1.00 0.00 N ATOM 336 CA GLN A 26 7.615 6.508 -6.457 1.00 0.00 C ATOM 337 C GLN A 26 7.386 5.006 -6.279 1.00 0.00 C ATOM 338 O GLN A 26 7.769 4.210 -7.136 1.00 0.00 O ATOM 339 CB GLN A 26 8.653 7.026 -5.459 1.00 0.00 C ATOM 340 CG GLN A 26 8.156 6.870 -4.021 1.00 0.00 C ATOM 341 CD GLN A 26 9.002 7.703 -3.055 1.00 0.00 C ATOM 342 OE1 GLN A 26 10.183 7.466 -2.861 1.00 0.00 O ATOM 343 NE2 GLN A 26 8.334 8.689 -2.463 1.00 0.00 N ATOM 0 H GLN A 26 6.426 8.110 -5.814 1.00 0.00 H new ATOM 0 HA GLN A 26 8.006 6.680 -7.460 1.00 0.00 H new ATOM 0 HB2 GLN A 26 9.588 6.481 -5.586 1.00 0.00 H new ATOM 0 HB3 GLN A 26 8.866 8.076 -5.662 1.00 0.00 H new ATOM 0 HG2 GLN A 26 7.113 7.180 -3.957 1.00 0.00 H new ATOM 0 HG3 GLN A 26 8.194 5.820 -3.731 1.00 0.00 H new ATOM 0 HE21 GLN A 26 7.346 8.832 -2.671 1.00 0.00 H new ATOM 0 HE22 GLN A 26 8.810 9.302 -1.801 1.00 0.00 H new ATOM 352 N VAL A 27 6.762 4.663 -5.162 1.00 0.00 N ATOM 353 CA VAL A 27 6.476 3.270 -4.861 1.00 0.00 C ATOM 354 C VAL A 27 5.447 2.737 -5.860 1.00 0.00 C ATOM 355 O VAL A 27 4.514 3.446 -6.232 1.00 0.00 O ATOM 356 CB VAL A 27 6.024 3.131 -3.406 1.00 0.00 C ATOM 357 CG1 VAL A 27 4.775 3.972 -3.137 1.00 0.00 C ATOM 358 CG2 VAL A 27 5.787 1.664 -3.043 1.00 0.00 C ATOM 0 H VAL A 27 6.446 5.326 -4.454 1.00 0.00 H new ATOM 0 HA VAL A 27 7.376 2.664 -4.967 1.00 0.00 H new ATOM 0 HB VAL A 27 6.824 3.508 -2.769 1.00 0.00 H new ATOM 0 HG11 VAL A 27 4.475 3.855 -2.096 1.00 0.00 H new ATOM 0 HG12 VAL A 27 4.993 5.021 -3.336 1.00 0.00 H new ATOM 0 HG13 VAL A 27 3.966 3.640 -3.787 1.00 0.00 H new ATOM 0 HG21 VAL A 27 5.467 1.594 -2.004 1.00 0.00 H new ATOM 0 HG22 VAL A 27 5.014 1.249 -3.690 1.00 0.00 H new ATOM 0 HG23 VAL A 27 6.711 1.102 -3.177 1.00 0.00 H new ATOM 368 N PRO A 28 5.658 1.460 -6.276 1.00 0.00 N ATOM 369 CA PRO A 28 4.760 0.824 -7.225 1.00 0.00 C ATOM 370 C PRO A 28 3.446 0.424 -6.552 1.00 0.00 C ATOM 371 O PRO A 28 3.401 0.221 -5.339 1.00 0.00 O ATOM 372 CB PRO A 28 5.537 -0.366 -7.765 1.00 0.00 C ATOM 373 CG PRO A 28 6.653 -0.623 -6.766 1.00 0.00 C ATOM 374 CD PRO A 28 6.754 0.591 -5.856 1.00 0.00 C ATOM 0 HA PRO A 28 4.464 1.490 -8.035 1.00 0.00 H new ATOM 0 HB2 PRO A 28 4.893 -1.240 -7.865 1.00 0.00 H new ATOM 0 HB3 PRO A 28 5.940 -0.152 -8.755 1.00 0.00 H new ATOM 0 HG2 PRO A 28 6.444 -1.520 -6.183 1.00 0.00 H new ATOM 0 HG3 PRO A 28 7.597 -0.791 -7.284 1.00 0.00 H new ATOM 0 HD2 PRO A 28 6.657 0.309 -4.808 1.00 0.00 H new ATOM 0 HD3 PRO A 28 7.718 1.088 -5.964 1.00 0.00 H new ATOM 382 N TYR A 29 2.407 0.323 -7.368 1.00 0.00 N ATOM 383 CA TYR A 29 1.095 -0.049 -6.867 1.00 0.00 C ATOM 384 C TYR A 29 1.109 -1.467 -6.292 1.00 0.00 C ATOM 385 O TYR A 29 0.742 -1.676 -5.136 1.00 0.00 O ATOM 386 CB TYR A 29 0.156 -0.010 -8.074 1.00 0.00 C ATOM 387 CG TYR A 29 -1.284 0.376 -7.730 1.00 0.00 C ATOM 388 CD1 TYR A 29 -1.607 1.697 -7.495 1.00 0.00 C ATOM 389 CD2 TYR A 29 -2.261 -0.596 -7.656 1.00 0.00 C ATOM 390 CE1 TYR A 29 -2.962 2.061 -7.171 1.00 0.00 C ATOM 391 CE2 TYR A 29 -3.616 -0.233 -7.332 1.00 0.00 C ATOM 392 CZ TYR A 29 -3.900 1.078 -7.106 1.00 0.00 C ATOM 393 OH TYR A 29 -5.180 1.421 -6.800 1.00 0.00 O ATOM 0 H TYR A 29 2.447 0.492 -8.373 1.00 0.00 H new ATOM 0 HA TYR A 29 0.782 0.628 -6.072 1.00 0.00 H new ATOM 0 HB2 TYR A 29 0.547 0.700 -8.803 1.00 0.00 H new ATOM 0 HB3 TYR A 29 0.154 -0.990 -8.552 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -0.843 2.458 -7.554 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -2.009 -1.630 -7.841 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -3.227 3.091 -6.984 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -4.389 -0.984 -7.270 1.00 0.00 H new ATOM 0 HH TYR A 29 -5.334 1.289 -5.841 1.00 0.00 H new ATOM 403 N HIS A 30 1.536 -2.405 -7.125 1.00 0.00 N ATOM 404 CA HIS A 30 1.603 -3.797 -6.714 1.00 0.00 C ATOM 405 C HIS A 30 2.116 -3.883 -5.275 1.00 0.00 C ATOM 406 O HIS A 30 1.462 -4.469 -4.413 1.00 0.00 O ATOM 407 CB HIS A 30 2.448 -4.612 -7.695 1.00 0.00 C ATOM 408 CG HIS A 30 2.946 -5.923 -7.133 1.00 0.00 C ATOM 409 ND1 HIS A 30 2.543 -7.151 -7.626 1.00 0.00 N ATOM 410 CD2 HIS A 30 3.819 -6.182 -6.118 1.00 0.00 C ATOM 411 CE1 HIS A 30 3.151 -8.101 -6.930 1.00 0.00 C ATOM 412 NE2 HIS A 30 3.941 -7.498 -5.996 1.00 0.00 N ATOM 0 H HIS A 30 1.839 -2.228 -8.083 1.00 0.00 H new ATOM 0 HA HIS A 30 0.605 -4.235 -6.733 1.00 0.00 H new ATOM 0 HB2 HIS A 30 1.857 -4.812 -8.589 1.00 0.00 H new ATOM 0 HB3 HIS A 30 3.304 -4.013 -8.006 1.00 0.00 H new ATOM 0 HD2 HIS A 30 4.325 -5.442 -5.516 1.00 0.00 H new ATOM 0 HE1 HIS A 30 3.040 -9.165 -7.077 1.00 0.00 H new ATOM 0 HE2 HIS A 30 4.529 -7.979 -5.316 1.00 0.00 H new ATOM 420 N LEU A 31 3.282 -3.291 -5.060 1.00 0.00 N ATOM 421 CA LEU A 31 3.890 -3.293 -3.741 1.00 0.00 C ATOM 422 C LEU A 31 2.896 -2.728 -2.724 1.00 0.00 C ATOM 423 O LEU A 31 2.504 -3.418 -1.784 1.00 0.00 O ATOM 424 CB LEU A 31 5.230 -2.555 -3.767 1.00 0.00 C ATOM 425 CG LEU A 31 6.465 -3.415 -4.040 1.00 0.00 C ATOM 426 CD1 LEU A 31 7.732 -2.559 -4.077 1.00 0.00 C ATOM 427 CD2 LEU A 31 6.574 -4.556 -3.026 1.00 0.00 C ATOM 0 H LEU A 31 3.821 -2.807 -5.778 1.00 0.00 H new ATOM 0 HA LEU A 31 4.120 -4.312 -3.430 1.00 0.00 H new ATOM 0 HB2 LEU A 31 5.179 -1.777 -4.528 1.00 0.00 H new ATOM 0 HB3 LEU A 31 5.365 -2.055 -2.808 1.00 0.00 H new ATOM 0 HG LEU A 31 6.354 -3.869 -5.025 1.00 0.00 H new ATOM 0 HD11 LEU A 31 8.595 -3.195 -4.273 1.00 0.00 H new ATOM 0 HD12 LEU A 31 7.644 -1.813 -4.867 1.00 0.00 H new ATOM 0 HD13 LEU A 31 7.861 -2.058 -3.118 1.00 0.00 H new ATOM 0 HD21 LEU A 31 7.461 -5.152 -3.243 1.00 0.00 H new ATOM 0 HD22 LEU A 31 6.652 -4.143 -2.020 1.00 0.00 H new ATOM 0 HD23 LEU A 31 5.688 -5.187 -3.092 1.00 0.00 H new ATOM 439 N VAL A 32 2.516 -1.478 -2.947 1.00 0.00 N ATOM 440 CA VAL A 32 1.576 -0.813 -2.063 1.00 0.00 C ATOM 441 C VAL A 32 0.469 -1.794 -1.670 1.00 0.00 C ATOM 442 O VAL A 32 0.321 -2.131 -0.497 1.00 0.00 O ATOM 443 CB VAL A 32 1.040 0.457 -2.728 1.00 0.00 C ATOM 444 CG1 VAL A 32 -0.257 0.920 -2.061 1.00 0.00 C ATOM 445 CG2 VAL A 32 2.091 1.568 -2.715 1.00 0.00 C ATOM 0 H VAL A 32 2.843 -0.909 -3.728 1.00 0.00 H new ATOM 0 HA VAL A 32 2.073 -0.499 -1.145 1.00 0.00 H new ATOM 0 HB VAL A 32 0.815 0.221 -3.768 1.00 0.00 H new ATOM 0 HG11 VAL A 32 -0.616 1.824 -2.553 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -1.010 0.137 -2.147 1.00 0.00 H new ATOM 0 HG13 VAL A 32 -0.070 1.130 -1.008 1.00 0.00 H new ATOM 0 HG21 VAL A 32 1.685 2.459 -3.193 1.00 0.00 H new ATOM 0 HG22 VAL A 32 2.362 1.801 -1.685 1.00 0.00 H new ATOM 0 HG23 VAL A 32 2.977 1.237 -3.257 1.00 0.00 H new ATOM 455 N LEU A 33 -0.279 -2.225 -2.675 1.00 0.00 N ATOM 456 CA LEU A 33 -1.368 -3.161 -2.449 1.00 0.00 C ATOM 457 C LEU A 33 -0.924 -4.218 -1.437 1.00 0.00 C ATOM 458 O LEU A 33 -1.406 -4.241 -0.305 1.00 0.00 O ATOM 459 CB LEU A 33 -1.855 -3.746 -3.776 1.00 0.00 C ATOM 460 CG LEU A 33 -2.933 -2.945 -4.508 1.00 0.00 C ATOM 461 CD1 LEU A 33 -3.246 -3.564 -5.871 1.00 0.00 C ATOM 462 CD2 LEU A 33 -4.187 -2.797 -3.644 1.00 0.00 C ATOM 0 H LEU A 33 -0.153 -1.944 -3.647 1.00 0.00 H new ATOM 0 HA LEU A 33 -2.228 -2.648 -2.018 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -0.997 -3.853 -4.440 1.00 0.00 H new ATOM 0 HB3 LEU A 33 -2.240 -4.748 -3.589 1.00 0.00 H new ATOM 0 HG LEU A 33 -2.548 -1.942 -4.691 1.00 0.00 H new ATOM 0 HD11 LEU A 33 -4.015 -2.975 -6.370 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -2.343 -3.574 -6.482 1.00 0.00 H new ATOM 0 HD13 LEU A 33 -3.603 -4.585 -5.734 1.00 0.00 H new ATOM 0 HD21 LEU A 33 -4.938 -2.224 -4.188 1.00 0.00 H new ATOM 0 HD22 LEU A 33 -4.585 -3.784 -3.408 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -3.933 -2.278 -2.720 1.00 0.00 H new ATOM 474 N GLN A 34 -0.009 -5.068 -1.879 1.00 0.00 N ATOM 475 CA GLN A 34 0.506 -6.126 -1.026 1.00 0.00 C ATOM 476 C GLN A 34 0.680 -5.614 0.406 1.00 0.00 C ATOM 477 O GLN A 34 -0.052 -6.020 1.307 1.00 0.00 O ATOM 478 CB GLN A 34 1.821 -6.681 -1.574 1.00 0.00 C ATOM 479 CG GLN A 34 1.909 -8.194 -1.360 1.00 0.00 C ATOM 480 CD GLN A 34 3.165 -8.564 -0.568 1.00 0.00 C ATOM 481 OE1 GLN A 34 3.202 -8.507 0.650 1.00 0.00 O ATOM 482 NE2 GLN A 34 4.190 -8.944 -1.326 1.00 0.00 N ATOM 0 H GLN A 34 0.389 -5.046 -2.818 1.00 0.00 H new ATOM 0 HA GLN A 34 -0.217 -6.942 -1.015 1.00 0.00 H new ATOM 0 HB2 GLN A 34 1.900 -6.455 -2.637 1.00 0.00 H new ATOM 0 HB3 GLN A 34 2.660 -6.191 -1.081 1.00 0.00 H new ATOM 0 HG2 GLN A 34 1.024 -8.542 -0.828 1.00 0.00 H new ATOM 0 HG3 GLN A 34 1.921 -8.701 -2.325 1.00 0.00 H new ATOM 0 HE21 GLN A 34 4.092 -8.969 -2.341 1.00 0.00 H new ATOM 0 HE22 GLN A 34 5.074 -9.210 -0.892 1.00 0.00 H new ATOM 491 N ASP A 35 1.654 -4.731 0.570 1.00 0.00 N ATOM 492 CA ASP A 35 1.934 -4.160 1.876 1.00 0.00 C ATOM 493 C ASP A 35 0.618 -3.768 2.550 1.00 0.00 C ATOM 494 O ASP A 35 0.442 -3.979 3.749 1.00 0.00 O ATOM 495 CB ASP A 35 2.796 -2.902 1.754 1.00 0.00 C ATOM 496 CG ASP A 35 4.100 -2.931 2.554 1.00 0.00 C ATOM 497 OD1 ASP A 35 4.029 -2.637 3.767 1.00 0.00 O ATOM 498 OD2 ASP A 35 5.139 -3.247 1.934 1.00 0.00 O ATOM 0 H ASP A 35 2.259 -4.397 -0.180 1.00 0.00 H new ATOM 0 HA ASP A 35 2.468 -4.907 2.463 1.00 0.00 H new ATOM 0 HB2 ASP A 35 3.036 -2.745 0.702 1.00 0.00 H new ATOM 0 HB3 ASP A 35 2.207 -2.044 2.078 1.00 0.00 H new ATOM 503 N LEU A 36 -0.274 -3.203 1.749 1.00 0.00 N ATOM 504 CA LEU A 36 -1.570 -2.779 2.252 1.00 0.00 C ATOM 505 C LEU A 36 -2.297 -3.984 2.853 1.00 0.00 C ATOM 506 O LEU A 36 -2.888 -3.884 3.928 1.00 0.00 O ATOM 507 CB LEU A 36 -2.363 -2.066 1.156 1.00 0.00 C ATOM 508 CG LEU A 36 -2.775 -0.623 1.457 1.00 0.00 C ATOM 509 CD1 LEU A 36 -1.586 0.328 1.315 1.00 0.00 C ATOM 510 CD2 LEU A 36 -3.958 -0.198 0.585 1.00 0.00 C ATOM 0 H LEU A 36 -0.125 -3.029 0.755 1.00 0.00 H new ATOM 0 HA LEU A 36 -1.448 -2.048 3.051 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -1.767 -2.070 0.243 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -3.264 -2.645 0.952 1.00 0.00 H new ATOM 0 HG LEU A 36 -3.105 -0.571 2.495 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -1.906 1.346 1.534 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -0.801 0.036 2.013 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -1.201 0.280 0.296 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -4.231 0.831 0.819 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -3.679 -0.270 -0.466 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -4.808 -0.852 0.781 1.00 0.00 H new ATOM 522 N GLN A 37 -2.230 -5.094 2.134 1.00 0.00 N ATOM 523 CA GLN A 37 -2.876 -6.316 2.583 1.00 0.00 C ATOM 524 C GLN A 37 -2.224 -6.817 3.874 1.00 0.00 C ATOM 525 O GLN A 37 -2.743 -7.723 4.524 1.00 0.00 O ATOM 526 CB GLN A 37 -2.832 -7.391 1.495 1.00 0.00 C ATOM 527 CG GLN A 37 -3.733 -7.014 0.317 1.00 0.00 C ATOM 528 CD GLN A 37 -5.055 -7.784 0.369 1.00 0.00 C ATOM 529 OE1 GLN A 37 -5.178 -8.814 1.011 1.00 0.00 O ATOM 530 NE2 GLN A 37 -6.033 -7.227 -0.340 1.00 0.00 N ATOM 0 H GLN A 37 -1.739 -5.173 1.244 1.00 0.00 H new ATOM 0 HA GLN A 37 -3.924 -6.096 2.789 1.00 0.00 H new ATOM 0 HB2 GLN A 37 -1.807 -7.520 1.147 1.00 0.00 H new ATOM 0 HB3 GLN A 37 -3.151 -8.347 1.910 1.00 0.00 H new ATOM 0 HG2 GLN A 37 -3.931 -5.942 0.335 1.00 0.00 H new ATOM 0 HG3 GLN A 37 -3.220 -7.228 -0.621 1.00 0.00 H new ATOM 0 HE21 GLN A 37 -5.862 -6.363 -0.855 1.00 0.00 H new ATOM 0 HE22 GLN A 37 -6.954 -7.664 -0.369 1.00 0.00 H new ATOM 539 N LEU A 38 -1.097 -6.205 4.206 1.00 0.00 N ATOM 540 CA LEU A 38 -0.369 -6.578 5.407 1.00 0.00 C ATOM 541 C LEU A 38 -0.588 -5.511 6.482 1.00 0.00 C ATOM 542 O LEU A 38 -1.152 -5.794 7.538 1.00 0.00 O ATOM 543 CB LEU A 38 1.104 -6.832 5.084 1.00 0.00 C ATOM 544 CG LEU A 38 1.406 -7.316 3.664 1.00 0.00 C ATOM 545 CD1 LEU A 38 2.849 -7.811 3.548 1.00 0.00 C ATOM 546 CD2 LEU A 38 0.398 -8.379 3.222 1.00 0.00 C ATOM 0 H LEU A 38 -0.670 -5.453 3.664 1.00 0.00 H new ATOM 0 HA LEU A 38 -0.750 -7.518 5.807 1.00 0.00 H new ATOM 0 HB2 LEU A 38 1.658 -5.909 5.257 1.00 0.00 H new ATOM 0 HB3 LEU A 38 1.487 -7.571 5.788 1.00 0.00 H new ATOM 0 HG LEU A 38 1.301 -6.470 2.985 1.00 0.00 H new ATOM 0 HD11 LEU A 38 3.037 -8.149 2.529 1.00 0.00 H new ATOM 0 HD12 LEU A 38 3.533 -6.998 3.793 1.00 0.00 H new ATOM 0 HD13 LEU A 38 3.006 -8.639 4.240 1.00 0.00 H new ATOM 0 HD21 LEU A 38 0.635 -8.706 2.210 1.00 0.00 H new ATOM 0 HD22 LEU A 38 0.447 -9.231 3.900 1.00 0.00 H new ATOM 0 HD23 LEU A 38 -0.607 -7.958 3.241 1.00 0.00 H new ATOM 558 N THR A 39 -0.129 -4.306 6.176 1.00 0.00 N ATOM 559 CA THR A 39 -0.267 -3.195 7.103 1.00 0.00 C ATOM 560 C THR A 39 -1.743 -2.841 7.295 1.00 0.00 C ATOM 561 O THR A 39 -2.162 -2.489 8.396 1.00 0.00 O ATOM 562 CB THR A 39 0.573 -2.031 6.574 1.00 0.00 C ATOM 563 OG1 THR A 39 0.074 -1.813 5.257 1.00 0.00 O ATOM 564 CG2 THR A 39 2.038 -2.417 6.357 1.00 0.00 C ATOM 0 H THR A 39 0.339 -4.075 5.300 1.00 0.00 H new ATOM 0 HA THR A 39 0.103 -3.458 8.094 1.00 0.00 H new ATOM 0 HB THR A 39 0.517 -1.196 7.273 1.00 0.00 H new ATOM 0 HG1 THR A 39 0.520 -2.423 4.633 1.00 0.00 H new ATOM 0 HG21 THR A 39 2.589 -1.555 5.981 1.00 0.00 H new ATOM 0 HG22 THR A 39 2.473 -2.742 7.302 1.00 0.00 H new ATOM 0 HG23 THR A 39 2.097 -3.229 5.633 1.00 0.00 H new ATOM 572 N ARG A 40 -2.490 -2.947 6.206 1.00 0.00 N ATOM 573 CA ARG A 40 -3.910 -2.642 6.240 1.00 0.00 C ATOM 574 C ARG A 40 -4.138 -1.234 6.795 1.00 0.00 C ATOM 575 O ARG A 40 -5.069 -1.010 7.567 1.00 0.00 O ATOM 576 CB ARG A 40 -4.670 -3.652 7.104 1.00 0.00 C ATOM 577 CG ARG A 40 -4.669 -5.037 6.455 1.00 0.00 C ATOM 578 CD ARG A 40 -5.720 -5.124 5.346 1.00 0.00 C ATOM 579 NE ARG A 40 -7.074 -4.946 5.917 1.00 0.00 N ATOM 580 CZ ARG A 40 -7.699 -3.765 6.012 1.00 0.00 C ATOM 581 NH1 ARG A 40 -7.097 -2.651 5.575 1.00 0.00 N ATOM 582 NH2 ARG A 40 -8.927 -3.698 6.544 1.00 0.00 N ATOM 0 H ARG A 40 -2.138 -3.240 5.294 1.00 0.00 H new ATOM 0 HA ARG A 40 -4.286 -2.699 5.218 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -4.212 -3.709 8.092 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -5.696 -3.314 7.247 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -3.682 -5.249 6.043 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -4.869 -5.797 7.211 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -5.530 -4.359 4.593 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -5.652 -6.089 4.844 1.00 0.00 H new ATOM 0 HE ARG A 40 -7.561 -5.774 6.259 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -6.162 -2.702 5.170 1.00 0.00 H new ATOM 0 HH12 ARG A 40 -7.573 -1.752 5.648 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -9.386 -4.546 6.877 1.00 0.00 H new ATOM 0 HH22 ARG A 40 -9.403 -2.799 6.616 1.00 0.00 H new ATOM 596 N SER A 41 -3.271 -0.322 6.380 1.00 0.00 N ATOM 597 CA SER A 41 -3.366 1.058 6.826 1.00 0.00 C ATOM 598 C SER A 41 -2.427 1.940 6.000 1.00 0.00 C ATOM 599 O SER A 41 -1.219 1.950 6.228 1.00 0.00 O ATOM 600 CB SER A 41 -3.036 1.179 8.315 1.00 0.00 C ATOM 601 OG SER A 41 -3.419 2.445 8.845 1.00 0.00 O ATOM 0 H SER A 41 -2.500 -0.511 5.740 1.00 0.00 H new ATOM 0 HA SER A 41 -4.392 1.395 6.681 1.00 0.00 H new ATOM 0 HB2 SER A 41 -3.545 0.387 8.865 1.00 0.00 H new ATOM 0 HB3 SER A 41 -1.966 1.033 8.462 1.00 0.00 H new ATOM 0 HG SER A 41 -3.193 2.482 9.798 1.00 0.00 H new ATOM 607 N VAL A 42 -3.019 2.659 5.058 1.00 0.00 N ATOM 608 CA VAL A 42 -2.251 3.543 4.198 1.00 0.00 C ATOM 609 C VAL A 42 -1.172 4.243 5.026 1.00 0.00 C ATOM 610 O VAL A 42 -0.106 4.575 4.510 1.00 0.00 O ATOM 611 CB VAL A 42 -3.186 4.521 3.484 1.00 0.00 C ATOM 612 CG1 VAL A 42 -4.387 3.791 2.880 1.00 0.00 C ATOM 613 CG2 VAL A 42 -3.640 5.635 4.430 1.00 0.00 C ATOM 0 H VAL A 42 -4.022 2.647 4.871 1.00 0.00 H new ATOM 0 HA VAL A 42 -1.744 2.973 3.420 1.00 0.00 H new ATOM 0 HB VAL A 42 -2.629 4.981 2.668 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -5.035 4.510 2.379 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -4.038 3.052 2.159 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -4.944 3.290 3.672 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -4.304 6.316 3.898 1.00 0.00 H new ATOM 0 HG22 VAL A 42 -4.170 5.200 5.277 1.00 0.00 H new ATOM 0 HG23 VAL A 42 -2.770 6.184 4.790 1.00 0.00 H new ATOM 623 N GLU A 43 -1.486 4.448 6.297 1.00 0.00 N ATOM 624 CA GLU A 43 -0.557 5.103 7.202 1.00 0.00 C ATOM 625 C GLU A 43 0.651 4.201 7.465 1.00 0.00 C ATOM 626 O GLU A 43 1.793 4.615 7.269 1.00 0.00 O ATOM 627 CB GLU A 43 -1.248 5.491 8.511 1.00 0.00 C ATOM 628 CG GLU A 43 -1.105 6.990 8.782 1.00 0.00 C ATOM 629 CD GLU A 43 -1.570 7.337 10.198 1.00 0.00 C ATOM 630 OE1 GLU A 43 -2.777 7.627 10.343 1.00 0.00 O ATOM 631 OE2 GLU A 43 -0.708 7.306 11.102 1.00 0.00 O ATOM 0 H GLU A 43 -2.371 4.172 6.722 1.00 0.00 H new ATOM 0 HA GLU A 43 -0.205 6.021 6.730 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -2.304 5.226 8.462 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -0.816 4.926 9.336 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -0.065 7.289 8.653 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -1.691 7.552 8.055 1.00 0.00 H new ATOM 638 N ILE A 44 0.358 2.987 7.906 1.00 0.00 N ATOM 639 CA ILE A 44 1.406 2.024 8.198 1.00 0.00 C ATOM 640 C ILE A 44 2.127 1.651 6.901 1.00 0.00 C ATOM 641 O ILE A 44 3.240 1.129 6.934 1.00 0.00 O ATOM 642 CB ILE A 44 0.833 0.821 8.951 1.00 0.00 C ATOM 643 CG1 ILE A 44 0.325 1.231 10.334 1.00 0.00 C ATOM 644 CG2 ILE A 44 1.856 -0.314 9.029 1.00 0.00 C ATOM 645 CD1 ILE A 44 -1.008 0.550 10.652 1.00 0.00 C ATOM 0 H ILE A 44 -0.590 2.648 8.068 1.00 0.00 H new ATOM 0 HA ILE A 44 2.151 2.462 8.862 1.00 0.00 H new ATOM 0 HB ILE A 44 -0.024 0.445 8.392 1.00 0.00 H new ATOM 0 HG12 ILE A 44 1.063 0.965 11.090 1.00 0.00 H new ATOM 0 HG13 ILE A 44 0.203 2.313 10.375 1.00 0.00 H new ATOM 0 HG21 ILE A 44 1.424 -1.157 9.569 1.00 0.00 H new ATOM 0 HG22 ILE A 44 2.127 -0.629 8.021 1.00 0.00 H new ATOM 0 HG23 ILE A 44 2.746 0.034 9.552 1.00 0.00 H new ATOM 0 HD11 ILE A 44 -1.347 0.858 11.641 1.00 0.00 H new ATOM 0 HD12 ILE A 44 -1.750 0.838 9.908 1.00 0.00 H new ATOM 0 HD13 ILE A 44 -0.877 -0.532 10.634 1.00 0.00 H new ATOM 657 N THR A 45 1.463 1.934 5.790 1.00 0.00 N ATOM 658 CA THR A 45 2.027 1.636 4.485 1.00 0.00 C ATOM 659 C THR A 45 3.199 2.571 4.183 1.00 0.00 C ATOM 660 O THR A 45 4.303 2.115 3.889 1.00 0.00 O ATOM 661 CB THR A 45 0.900 1.721 3.453 1.00 0.00 C ATOM 662 OG1 THR A 45 -0.249 1.256 4.155 1.00 0.00 O ATOM 663 CG2 THR A 45 1.073 0.715 2.313 1.00 0.00 C ATOM 0 H THR A 45 0.540 2.367 5.767 1.00 0.00 H new ATOM 0 HA THR A 45 2.441 0.628 4.454 1.00 0.00 H new ATOM 0 HB THR A 45 0.858 2.730 3.043 1.00 0.00 H new ATOM 0 HG1 THR A 45 -0.097 0.337 4.459 1.00 0.00 H new ATOM 0 HG21 THR A 45 0.247 0.817 1.609 1.00 0.00 H new ATOM 0 HG22 THR A 45 2.014 0.907 1.798 1.00 0.00 H new ATOM 0 HG23 THR A 45 1.081 -0.297 2.719 1.00 0.00 H new ATOM 671 N THR A 46 2.919 3.864 4.267 1.00 0.00 N ATOM 672 CA THR A 46 3.937 4.868 4.006 1.00 0.00 C ATOM 673 C THR A 46 5.028 4.812 5.077 1.00 0.00 C ATOM 674 O THR A 46 6.206 5.002 4.779 1.00 0.00 O ATOM 675 CB THR A 46 3.245 6.230 3.915 1.00 0.00 C ATOM 676 OG1 THR A 46 2.562 6.356 5.159 1.00 0.00 O ATOM 677 CG2 THR A 46 2.125 6.249 2.872 1.00 0.00 C ATOM 0 H THR A 46 2.003 4.239 4.512 1.00 0.00 H new ATOM 0 HA THR A 46 4.444 4.680 3.060 1.00 0.00 H new ATOM 0 HB THR A 46 3.981 6.996 3.671 1.00 0.00 H new ATOM 0 HG1 THR A 46 2.087 7.213 5.186 1.00 0.00 H new ATOM 0 HG21 THR A 46 1.667 7.238 2.848 1.00 0.00 H new ATOM 0 HG22 THR A 46 2.538 6.016 1.890 1.00 0.00 H new ATOM 0 HG23 THR A 46 1.371 5.507 3.134 1.00 0.00 H new ATOM 685 N ASP A 47 4.597 4.549 6.302 1.00 0.00 N ATOM 686 CA ASP A 47 5.523 4.465 7.419 1.00 0.00 C ATOM 687 C ASP A 47 6.739 3.633 7.007 1.00 0.00 C ATOM 688 O ASP A 47 7.828 3.809 7.550 1.00 0.00 O ATOM 689 CB ASP A 47 4.871 3.784 8.625 1.00 0.00 C ATOM 690 CG ASP A 47 5.173 4.434 9.976 1.00 0.00 C ATOM 691 OD1 ASP A 47 6.308 4.234 10.461 1.00 0.00 O ATOM 692 OD2 ASP A 47 4.264 5.117 10.494 1.00 0.00 O ATOM 0 H ASP A 47 3.619 4.391 6.546 1.00 0.00 H new ATOM 0 HA ASP A 47 5.815 5.479 7.691 1.00 0.00 H new ATOM 0 HB2 ASP A 47 3.791 3.773 8.477 1.00 0.00 H new ATOM 0 HB3 ASP A 47 5.199 2.745 8.657 1.00 0.00 H new ATOM 697 N ASN A 48 6.511 2.745 6.050 1.00 0.00 N ATOM 698 CA ASN A 48 7.575 1.886 5.558 1.00 0.00 C ATOM 699 C ASN A 48 8.427 2.661 4.551 1.00 0.00 C ATOM 700 O ASN A 48 9.654 2.591 4.586 1.00 0.00 O ATOM 701 CB ASN A 48 7.006 0.656 4.849 1.00 0.00 C ATOM 702 CG ASN A 48 5.739 0.158 5.547 1.00 0.00 C ATOM 703 OD1 ASN A 48 5.652 0.096 6.762 1.00 0.00 O ATOM 704 ND2 ASN A 48 4.764 -0.192 4.712 1.00 0.00 N ATOM 0 H ASN A 48 5.606 2.602 5.602 1.00 0.00 H new ATOM 0 HA ASN A 48 8.172 1.566 6.412 1.00 0.00 H new ATOM 0 HB2 ASN A 48 6.781 0.902 3.811 1.00 0.00 H new ATOM 0 HB3 ASN A 48 7.753 -0.138 4.834 1.00 0.00 H new ATOM 0 HD21 ASN A 48 3.877 -0.537 5.079 1.00 0.00 H new ATOM 0 HD22 ASN A 48 4.903 -0.115 3.704 1.00 0.00 H new ATOM 711 N ILE A 49 7.741 3.383 3.677 1.00 0.00 N ATOM 712 CA ILE A 49 8.419 4.171 2.661 1.00 0.00 C ATOM 713 C ILE A 49 9.081 5.383 3.320 1.00 0.00 C ATOM 714 O ILE A 49 10.271 5.628 3.123 1.00 0.00 O ATOM 715 CB ILE A 49 7.454 4.535 1.532 1.00 0.00 C ATOM 716 CG1 ILE A 49 6.760 3.289 0.980 1.00 0.00 C ATOM 717 CG2 ILE A 49 8.167 5.328 0.435 1.00 0.00 C ATOM 718 CD1 ILE A 49 5.244 3.486 0.920 1.00 0.00 C ATOM 0 H ILE A 49 6.723 3.439 3.651 1.00 0.00 H new ATOM 0 HA ILE A 49 9.213 3.588 2.194 1.00 0.00 H new ATOM 0 HB ILE A 49 6.677 5.180 1.942 1.00 0.00 H new ATOM 0 HG12 ILE A 49 7.141 3.068 -0.017 1.00 0.00 H new ATOM 0 HG13 ILE A 49 6.994 2.430 1.609 1.00 0.00 H new ATOM 0 HG21 ILE A 49 7.458 5.574 -0.355 1.00 0.00 H new ATOM 0 HG22 ILE A 49 8.574 6.247 0.856 1.00 0.00 H new ATOM 0 HG23 ILE A 49 8.978 4.729 0.021 1.00 0.00 H new ATOM 0 HD11 ILE A 49 4.775 2.585 0.524 1.00 0.00 H new ATOM 0 HD12 ILE A 49 4.863 3.683 1.922 1.00 0.00 H new ATOM 0 HD13 ILE A 49 5.012 4.331 0.271 1.00 0.00 H new ATOM 730 N LEU A 50 8.282 6.109 4.088 1.00 0.00 N ATOM 731 CA LEU A 50 8.776 7.289 4.776 1.00 0.00 C ATOM 732 C LEU A 50 10.047 6.930 5.549 1.00 0.00 C ATOM 733 O LEU A 50 10.857 7.802 5.858 1.00 0.00 O ATOM 734 CB LEU A 50 7.677 7.898 5.650 1.00 0.00 C ATOM 735 CG LEU A 50 6.767 8.921 4.966 1.00 0.00 C ATOM 736 CD1 LEU A 50 5.297 8.518 5.095 1.00 0.00 C ATOM 737 CD2 LEU A 50 7.024 10.330 5.504 1.00 0.00 C ATOM 0 H LEU A 50 7.296 5.903 4.249 1.00 0.00 H new ATOM 0 HA LEU A 50 9.047 8.063 4.058 1.00 0.00 H new ATOM 0 HB2 LEU A 50 7.056 7.089 6.035 1.00 0.00 H new ATOM 0 HB3 LEU A 50 8.147 8.376 6.510 1.00 0.00 H new ATOM 0 HG LEU A 50 7.006 8.934 3.903 1.00 0.00 H new ATOM 0 HD11 LEU A 50 4.671 9.261 4.601 1.00 0.00 H new ATOM 0 HD12 LEU A 50 5.144 7.546 4.627 1.00 0.00 H new ATOM 0 HD13 LEU A 50 5.027 8.460 6.149 1.00 0.00 H new ATOM 0 HD21 LEU A 50 6.364 11.037 5.001 1.00 0.00 H new ATOM 0 HD22 LEU A 50 6.829 10.351 6.576 1.00 0.00 H new ATOM 0 HD23 LEU A 50 8.062 10.607 5.318 1.00 0.00 H new ATOM 749 N GLU A 51 10.182 5.644 5.838 1.00 0.00 N ATOM 750 CA GLU A 51 11.340 5.158 6.568 1.00 0.00 C ATOM 751 C GLU A 51 12.131 4.167 5.711 1.00 0.00 C ATOM 752 O GLU A 51 12.891 3.356 6.237 1.00 0.00 O ATOM 753 CB GLU A 51 10.925 4.525 7.897 1.00 0.00 C ATOM 754 CG GLU A 51 10.698 5.594 8.968 1.00 0.00 C ATOM 755 CD GLU A 51 11.530 5.303 10.218 1.00 0.00 C ATOM 756 OE1 GLU A 51 12.773 5.312 10.088 1.00 0.00 O ATOM 757 OE2 GLU A 51 10.904 5.077 11.277 1.00 0.00 O ATOM 0 H GLU A 51 9.508 4.923 5.579 1.00 0.00 H new ATOM 0 HA GLU A 51 11.985 6.007 6.794 1.00 0.00 H new ATOM 0 HB2 GLU A 51 10.013 3.945 7.758 1.00 0.00 H new ATOM 0 HB3 GLU A 51 11.697 3.831 8.229 1.00 0.00 H new ATOM 0 HG2 GLU A 51 10.963 6.574 8.571 1.00 0.00 H new ATOM 0 HG3 GLU A 51 9.641 5.632 9.231 1.00 0.00 H new ATOM 764 N GLY A 52 11.923 4.266 4.407 1.00 0.00 N ATOM 765 CA GLY A 52 12.607 3.388 3.472 1.00 0.00 C ATOM 766 C GLY A 52 12.717 1.969 4.033 1.00 0.00 C ATOM 767 O GLY A 52 13.760 1.586 4.562 1.00 0.00 O ATOM 0 H GLY A 52 11.291 4.940 3.975 1.00 0.00 H new ATOM 0 HA2 GLY A 52 12.067 3.368 2.525 1.00 0.00 H new ATOM 0 HA3 GLY A 52 13.603 3.778 3.263 1.00 0.00 H new ATOM 771 N ARG A 53 11.628 1.227 3.899 1.00 0.00 N ATOM 772 CA ARG A 53 11.589 -0.141 4.385 1.00 0.00 C ATOM 773 C ARG A 53 11.445 -1.117 3.216 1.00 0.00 C ATOM 774 O ARG A 53 12.056 -2.184 3.214 1.00 0.00 O ATOM 775 CB ARG A 53 10.426 -0.347 5.358 1.00 0.00 C ATOM 776 CG ARG A 53 10.937 -0.571 6.783 1.00 0.00 C ATOM 777 CD ARG A 53 10.454 -1.914 7.334 1.00 0.00 C ATOM 778 NE ARG A 53 10.512 -1.905 8.813 1.00 0.00 N ATOM 779 CZ ARG A 53 10.017 -2.878 9.590 1.00 0.00 C ATOM 780 NH1 ARG A 53 9.426 -3.944 9.034 1.00 0.00 N ATOM 781 NH2 ARG A 53 10.114 -2.786 10.923 1.00 0.00 N ATOM 0 H ARG A 53 10.765 1.548 3.460 1.00 0.00 H new ATOM 0 HA ARG A 53 12.525 -0.333 4.909 1.00 0.00 H new ATOM 0 HB2 ARG A 53 9.770 0.523 5.336 1.00 0.00 H new ATOM 0 HB3 ARG A 53 9.830 -1.204 5.042 1.00 0.00 H new ATOM 0 HG2 ARG A 53 12.027 -0.541 6.791 1.00 0.00 H new ATOM 0 HG3 ARG A 53 10.591 0.236 7.428 1.00 0.00 H new ATOM 0 HD2 ARG A 53 9.433 -2.106 7.003 1.00 0.00 H new ATOM 0 HD3 ARG A 53 11.073 -2.721 6.942 1.00 0.00 H new ATOM 0 HE ARG A 53 10.957 -1.108 9.269 1.00 0.00 H new ATOM 0 HH11 ARG A 53 9.353 -4.015 8.019 1.00 0.00 H new ATOM 0 HH12 ARG A 53 9.049 -4.685 9.626 1.00 0.00 H new ATOM 0 HH21 ARG A 53 10.565 -1.975 11.347 1.00 0.00 H new ATOM 0 HH22 ARG A 53 9.737 -3.527 11.514 1.00 0.00 H new ATOM 795 N ILE A 54 10.633 -0.716 2.249 1.00 0.00 N ATOM 796 CA ILE A 54 10.401 -1.541 1.076 1.00 0.00 C ATOM 797 C ILE A 54 11.469 -1.237 0.024 1.00 0.00 C ATOM 798 O ILE A 54 11.309 -0.323 -0.783 1.00 0.00 O ATOM 799 CB ILE A 54 8.969 -1.360 0.568 1.00 0.00 C ATOM 800 CG1 ILE A 54 7.953 -1.831 1.611 1.00 0.00 C ATOM 801 CG2 ILE A 54 8.772 -2.058 -0.779 1.00 0.00 C ATOM 802 CD1 ILE A 54 6.705 -0.946 1.600 1.00 0.00 C ATOM 0 H ILE A 54 10.127 0.170 2.254 1.00 0.00 H new ATOM 0 HA ILE A 54 10.494 -2.597 1.329 1.00 0.00 H new ATOM 0 HB ILE A 54 8.796 -0.296 0.408 1.00 0.00 H new ATOM 0 HG12 ILE A 54 7.672 -2.865 1.409 1.00 0.00 H new ATOM 0 HG13 ILE A 54 8.408 -1.812 2.601 1.00 0.00 H new ATOM 0 HG21 ILE A 54 7.746 -1.914 -1.117 1.00 0.00 H new ATOM 0 HG22 ILE A 54 9.459 -1.634 -1.512 1.00 0.00 H new ATOM 0 HG23 ILE A 54 8.971 -3.124 -0.669 1.00 0.00 H new ATOM 0 HD11 ILE A 54 5.999 -1.303 2.350 1.00 0.00 H new ATOM 0 HD12 ILE A 54 6.986 0.082 1.826 1.00 0.00 H new ATOM 0 HD13 ILE A 54 6.239 -0.986 0.616 1.00 0.00 H new