USER MOD reduce.3.24.130724 H: found=0, std=0, add=473, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 475 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 36 SER OG : rot 180:sc= 0.0349 USER MOD Set 1.2: A 39 GLN : amide:sc= 0.53 K(o=0.56,f=-2.3!) USER MOD Single : A 14 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 15 ASN : amide:sc= 0 X(o=0,f=0.068) USER MOD Single : A 20 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 21 ASN : amide:sc= -0.305 K(o=-0.3,f=-1.6) USER MOD Single : A 28 SER OG : rot 170:sc= -2.03 USER MOD Single : A 31 SER OG : rot 77:sc= 0.42 USER MOD Single : A 41 THR OG1 : rot -29:sc= 0.178 USER MOD Single : A 45 THR OG1 : rot 180:sc= -0.621 USER MOD Single : A 46 SER OG : rot 140:sc= -2.05 USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 TYR OH : rot -117:sc= 0.758 USER MOD Single : A 56 GLN : amide:sc= -0.82 K(o=-0.82,f=-2.2!) USER MOD Single : A 64 GLN : amide:sc= -2.39! C(o=-2.4!,f=-3.9!) USER MOD Single : A 66 MET CE :methyl -134:sc= -0.87 (180deg=-2.12!) USER MOD Single : A 86 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 87 HIS : no HE2:sc= 0.0032 X(o=0.0032,f=-0.12) USER MOD Single : A 89 MET CE :methyl -110:sc= -12.7! (180deg=-19.8!) USER MOD ----------------------------------------------------------------- ATOM 149 N TRP A 11 -1.463 10.457 2.380 1.00 0.00 N ATOM 150 CA TRP A 11 -0.112 10.048 2.746 1.00 0.00 C ATOM 151 C TRP A 11 0.869 11.204 2.534 1.00 0.00 C ATOM 152 O TRP A 11 0.627 12.092 1.717 1.00 0.00 O ATOM 153 CB TRP A 11 0.308 8.784 1.958 1.00 0.00 C ATOM 154 CG TRP A 11 1.238 9.014 0.792 1.00 0.00 C ATOM 155 CD1 TRP A 11 2.417 8.365 0.560 1.00 0.00 C ATOM 156 CD2 TRP A 11 1.086 9.962 -0.275 1.00 0.00 C ATOM 157 NE1 TRP A 11 3.002 8.842 -0.587 1.00 0.00 N ATOM 158 CE2 TRP A 11 2.206 9.821 -1.118 1.00 0.00 C ATOM 159 CE3 TRP A 11 0.111 10.908 -0.608 1.00 0.00 C ATOM 160 CZ2 TRP A 11 2.378 10.591 -2.265 1.00 0.00 C ATOM 161 CZ3 TRP A 11 0.287 11.675 -1.745 1.00 0.00 C ATOM 162 CH2 TRP A 11 1.411 11.511 -2.562 1.00 0.00 C ATOM 0 HA TRP A 11 -0.095 9.790 3.805 1.00 0.00 H new ATOM 0 HB2 TRP A 11 0.788 8.091 2.649 1.00 0.00 H new ATOM 0 HB3 TRP A 11 -0.593 8.294 1.588 1.00 0.00 H new ATOM 0 HD1 TRP A 11 2.829 7.589 1.188 1.00 0.00 H new ATOM 0 HE1 TRP A 11 3.886 8.519 -0.980 1.00 0.00 H new ATOM 0 HE3 TRP A 11 -0.764 11.037 0.012 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 3.244 10.466 -2.898 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 -0.456 12.414 -2.007 1.00 0.00 H new ATOM 0 HH2 TRP A 11 1.517 12.124 -3.445 1.00 0.00 H new ATOM 173 N ASP A 12 1.959 11.204 3.290 1.00 0.00 N ATOM 174 CA ASP A 12 2.966 12.249 3.160 1.00 0.00 C ATOM 175 C ASP A 12 4.023 11.852 2.131 1.00 0.00 C ATOM 176 O ASP A 12 4.422 10.690 2.055 1.00 0.00 O ATOM 177 CB ASP A 12 3.628 12.527 4.509 1.00 0.00 C ATOM 178 CG ASP A 12 2.631 12.551 5.650 1.00 0.00 C ATOM 179 OD1 ASP A 12 1.878 11.566 5.801 1.00 0.00 O ATOM 180 OD2 ASP A 12 2.601 13.555 6.392 1.00 0.00 O ATOM 0 H ASP A 12 2.168 10.497 3.995 1.00 0.00 H new ATOM 0 HA ASP A 12 2.470 13.158 2.819 1.00 0.00 H new ATOM 0 HB2 ASP A 12 4.381 11.764 4.705 1.00 0.00 H new ATOM 0 HB3 ASP A 12 4.148 13.484 4.465 1.00 0.00 H new ATOM 185 N PRO A 13 4.481 12.815 1.313 1.00 0.00 N ATOM 186 CA PRO A 13 5.482 12.561 0.276 1.00 0.00 C ATOM 187 C PRO A 13 6.899 12.505 0.835 1.00 0.00 C ATOM 188 O PRO A 13 7.786 11.886 0.246 1.00 0.00 O ATOM 189 CB PRO A 13 5.323 13.763 -0.653 1.00 0.00 C ATOM 190 CG PRO A 13 4.869 14.868 0.238 1.00 0.00 C ATOM 191 CD PRO A 13 4.052 14.227 1.331 1.00 0.00 C ATOM 0 HA PRO A 13 5.334 11.597 -0.211 1.00 0.00 H new ATOM 0 HB2 PRO A 13 6.263 14.011 -1.145 1.00 0.00 H new ATOM 0 HB3 PRO A 13 4.595 13.563 -1.439 1.00 0.00 H new ATOM 0 HG2 PRO A 13 5.721 15.405 0.655 1.00 0.00 H new ATOM 0 HG3 PRO A 13 4.274 15.594 -0.316 1.00 0.00 H new ATOM 0 HD2 PRO A 13 4.245 14.691 2.298 1.00 0.00 H new ATOM 0 HD3 PRO A 13 2.983 14.322 1.139 1.00 0.00 H new ATOM 199 N GLN A 14 7.107 13.162 1.972 1.00 0.00 N ATOM 200 CA GLN A 14 8.419 13.194 2.607 1.00 0.00 C ATOM 201 C GLN A 14 8.479 12.233 3.789 1.00 0.00 C ATOM 202 O GLN A 14 9.484 11.554 4.000 1.00 0.00 O ATOM 203 CB GLN A 14 8.744 14.614 3.074 1.00 0.00 C ATOM 204 CG GLN A 14 9.109 15.557 1.940 1.00 0.00 C ATOM 205 CD GLN A 14 8.792 17.005 2.258 1.00 0.00 C ATOM 206 OE1 GLN A 14 9.278 17.557 3.246 1.00 0.00 O ATOM 207 NE2 GLN A 14 7.973 17.628 1.419 1.00 0.00 N ATOM 0 H GLN A 14 6.384 13.679 2.472 1.00 0.00 H new ATOM 0 HA GLN A 14 9.159 12.879 1.871 1.00 0.00 H new ATOM 0 HB2 GLN A 14 7.884 15.018 3.609 1.00 0.00 H new ATOM 0 HB3 GLN A 14 9.571 14.574 3.783 1.00 0.00 H new ATOM 0 HG2 GLN A 14 10.173 15.462 1.722 1.00 0.00 H new ATOM 0 HG3 GLN A 14 8.571 15.261 1.039 1.00 0.00 H new ATOM 0 HE21 GLN A 14 7.594 17.131 0.613 1.00 0.00 H new ATOM 0 HE22 GLN A 14 7.723 18.604 1.580 1.00 0.00 H new ATOM 216 N ASN A 15 7.398 12.182 4.560 1.00 0.00 N ATOM 217 CA ASN A 15 7.328 11.305 5.722 1.00 0.00 C ATOM 218 C ASN A 15 6.825 9.917 5.335 1.00 0.00 C ATOM 219 O ASN A 15 7.052 8.943 6.052 1.00 0.00 O ATOM 220 CB ASN A 15 6.415 11.911 6.789 1.00 0.00 C ATOM 221 CG ASN A 15 6.647 13.398 6.972 1.00 0.00 C ATOM 222 OD1 ASN A 15 5.745 14.209 6.765 1.00 0.00 O ATOM 223 ND2 ASN A 15 7.864 13.763 7.359 1.00 0.00 N ATOM 0 H ASN A 15 6.558 12.738 4.401 1.00 0.00 H new ATOM 0 HA ASN A 15 8.335 11.204 6.127 1.00 0.00 H new ATOM 0 HB2 ASN A 15 5.375 11.740 6.513 1.00 0.00 H new ATOM 0 HB3 ASN A 15 6.581 11.401 7.738 1.00 0.00 H new ATOM 0 HD21 ASN A 15 8.081 14.750 7.496 1.00 0.00 H new ATOM 0 HD22 ASN A 15 8.582 13.056 7.519 1.00 0.00 H new ATOM 230 N GLY A 16 6.141 9.831 4.197 1.00 0.00 N ATOM 231 CA GLY A 16 5.613 8.558 3.745 1.00 0.00 C ATOM 232 C GLY A 16 4.167 8.359 4.149 1.00 0.00 C ATOM 233 O GLY A 16 3.381 9.305 4.144 1.00 0.00 O ATOM 0 H GLY A 16 5.944 10.620 3.581 1.00 0.00 H new ATOM 0 HA2 GLY A 16 5.696 8.497 2.660 1.00 0.00 H new ATOM 0 HA3 GLY A 16 6.217 7.750 4.157 1.00 0.00 H new ATOM 237 N PHE A 17 3.813 7.129 4.502 1.00 0.00 N ATOM 238 CA PHE A 17 2.452 6.821 4.918 1.00 0.00 C ATOM 239 C PHE A 17 2.239 7.177 6.383 1.00 0.00 C ATOM 240 O PHE A 17 3.118 7.746 7.030 1.00 0.00 O ATOM 241 CB PHE A 17 2.149 5.337 4.700 1.00 0.00 C ATOM 242 CG PHE A 17 1.385 5.057 3.439 1.00 0.00 C ATOM 243 CD1 PHE A 17 0.038 5.368 3.346 1.00 0.00 C ATOM 244 CD2 PHE A 17 2.012 4.477 2.349 1.00 0.00 C ATOM 245 CE1 PHE A 17 -0.669 5.109 2.188 1.00 0.00 C ATOM 246 CE2 PHE A 17 1.310 4.215 1.187 1.00 0.00 C ATOM 247 CZ PHE A 17 -0.032 4.531 1.107 1.00 0.00 C ATOM 0 H PHE A 17 4.448 6.331 4.508 1.00 0.00 H new ATOM 0 HA PHE A 17 1.772 7.418 4.310 1.00 0.00 H new ATOM 0 HB2 PHE A 17 3.087 4.783 4.676 1.00 0.00 H new ATOM 0 HB3 PHE A 17 1.579 4.963 5.550 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -0.465 5.818 4.189 1.00 0.00 H new ATOM 0 HD2 PHE A 17 3.061 4.227 2.407 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -1.718 5.358 2.128 1.00 0.00 H new ATOM 0 HE2 PHE A 17 1.810 3.764 0.343 1.00 0.00 H new ATOM 0 HZ PHE A 17 -0.583 4.327 0.201 1.00 0.00 H new ATOM 257 N ASP A 18 1.068 6.830 6.900 1.00 0.00 N ATOM 258 CA ASP A 18 0.740 7.090 8.295 1.00 0.00 C ATOM 259 C ASP A 18 0.400 5.789 9.010 1.00 0.00 C ATOM 260 O ASP A 18 -0.695 5.631 9.548 1.00 0.00 O ATOM 261 CB ASP A 18 -0.434 8.065 8.395 1.00 0.00 C ATOM 262 CG ASP A 18 -0.277 9.044 9.542 1.00 0.00 C ATOM 263 OD1 ASP A 18 -0.248 8.595 10.707 1.00 0.00 O ATOM 264 OD2 ASP A 18 -0.184 10.261 9.275 1.00 0.00 O ATOM 0 H ASP A 18 0.328 6.367 6.373 1.00 0.00 H new ATOM 0 HA ASP A 18 1.609 7.539 8.775 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -0.525 8.617 7.460 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -1.359 7.503 8.525 1.00 0.00 H new ATOM 269 N VAL A 19 1.339 4.847 8.984 1.00 0.00 N ATOM 270 CA VAL A 19 1.142 3.544 9.611 1.00 0.00 C ATOM 271 C VAL A 19 0.594 3.685 11.027 1.00 0.00 C ATOM 272 O VAL A 19 -0.078 2.788 11.534 1.00 0.00 O ATOM 273 CB VAL A 19 2.452 2.738 9.651 1.00 0.00 C ATOM 274 CG1 VAL A 19 2.687 2.044 8.316 1.00 0.00 C ATOM 275 CG2 VAL A 19 3.624 3.640 10.007 1.00 0.00 C ATOM 0 H VAL A 19 2.247 4.963 8.534 1.00 0.00 H new ATOM 0 HA VAL A 19 0.414 3.008 9.002 1.00 0.00 H new ATOM 0 HB VAL A 19 2.367 1.974 10.424 1.00 0.00 H new ATOM 0 HG11 VAL A 19 3.617 1.478 8.359 1.00 0.00 H new ATOM 0 HG12 VAL A 19 1.859 1.366 8.107 1.00 0.00 H new ATOM 0 HG13 VAL A 19 2.753 2.791 7.525 1.00 0.00 H new ATOM 0 HG21 VAL A 19 4.542 3.052 10.030 1.00 0.00 H new ATOM 0 HG22 VAL A 19 3.717 4.428 9.260 1.00 0.00 H new ATOM 0 HG23 VAL A 19 3.455 4.087 10.986 1.00 0.00 H new ATOM 285 N ASN A 20 0.871 4.822 11.653 1.00 0.00 N ATOM 286 CA ASN A 20 0.396 5.083 13.004 1.00 0.00 C ATOM 287 C ASN A 20 -1.116 5.301 13.021 1.00 0.00 C ATOM 288 O ASN A 20 -1.762 5.140 14.057 1.00 0.00 O ATOM 289 CB ASN A 20 1.105 6.307 13.586 1.00 0.00 C ATOM 290 CG ASN A 20 2.611 6.136 13.631 1.00 0.00 C ATOM 291 OD1 ASN A 20 3.124 5.205 14.252 1.00 0.00 O ATOM 292 ND2 ASN A 20 3.329 7.038 12.971 1.00 0.00 N ATOM 0 H ASN A 20 1.422 5.578 11.246 1.00 0.00 H new ATOM 0 HA ASN A 20 0.624 4.211 13.617 1.00 0.00 H new ATOM 0 HB2 ASN A 20 0.859 7.184 12.988 1.00 0.00 H new ATOM 0 HB3 ASN A 20 0.733 6.494 14.593 1.00 0.00 H new ATOM 0 HD21 ASN A 20 4.347 6.975 12.966 1.00 0.00 H new ATOM 0 HD22 ASN A 20 2.862 7.794 12.469 1.00 0.00 H new ATOM 299 N ASN A 21 -1.676 5.673 11.872 1.00 0.00 N ATOM 300 CA ASN A 21 -3.110 5.921 11.768 1.00 0.00 C ATOM 301 C ASN A 21 -3.703 5.276 10.516 1.00 0.00 C ATOM 302 O ASN A 21 -4.750 5.701 10.028 1.00 0.00 O ATOM 303 CB ASN A 21 -3.384 7.426 11.757 1.00 0.00 C ATOM 304 CG ASN A 21 -2.858 8.118 12.999 1.00 0.00 C ATOM 305 OD1 ASN A 21 -1.648 8.202 13.211 1.00 0.00 O ATOM 306 ND2 ASN A 21 -3.767 8.618 13.828 1.00 0.00 N ATOM 0 H ASN A 21 -1.159 5.809 11.003 1.00 0.00 H new ATOM 0 HA ASN A 21 -3.589 5.470 12.637 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -2.924 7.870 10.874 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -4.458 7.597 11.676 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -3.473 9.095 14.680 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -4.760 8.525 13.612 1.00 0.00 H new ATOM 313 N LEU A 22 -3.037 4.245 10.004 1.00 0.00 N ATOM 314 CA LEU A 22 -3.518 3.538 8.819 1.00 0.00 C ATOM 315 C LEU A 22 -4.779 2.742 9.129 1.00 0.00 C ATOM 316 O LEU A 22 -5.073 2.448 10.288 1.00 0.00 O ATOM 317 CB LEU A 22 -2.442 2.603 8.264 1.00 0.00 C ATOM 318 CG LEU A 22 -1.391 3.277 7.383 1.00 0.00 C ATOM 319 CD1 LEU A 22 -0.402 2.250 6.855 1.00 0.00 C ATOM 320 CD2 LEU A 22 -2.055 4.018 6.233 1.00 0.00 C ATOM 0 H LEU A 22 -2.165 3.881 10.389 1.00 0.00 H new ATOM 0 HA LEU A 22 -3.755 4.289 8.066 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -1.937 2.119 9.100 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -2.928 1.817 7.686 1.00 0.00 H new ATOM 0 HG LEU A 22 -0.846 4.001 7.989 1.00 0.00 H new ATOM 0 HD11 LEU A 22 0.340 2.747 6.230 1.00 0.00 H new ATOM 0 HD12 LEU A 22 0.098 1.762 7.692 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -0.933 1.504 6.264 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -1.291 4.492 5.616 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -2.625 3.314 5.627 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -2.725 4.780 6.630 1.00 0.00 H new ATOM 332 N ASP A 23 -5.527 2.407 8.083 1.00 0.00 N ATOM 333 CA ASP A 23 -6.761 1.650 8.239 1.00 0.00 C ATOM 334 C ASP A 23 -6.469 0.156 8.350 1.00 0.00 C ATOM 335 O ASP A 23 -5.619 -0.373 7.633 1.00 0.00 O ATOM 336 CB ASP A 23 -7.693 1.908 7.054 1.00 0.00 C ATOM 337 CG ASP A 23 -9.127 1.513 7.350 1.00 0.00 C ATOM 338 OD1 ASP A 23 -9.417 0.298 7.365 1.00 0.00 O ATOM 339 OD2 ASP A 23 -9.959 2.418 7.567 1.00 0.00 O ATOM 0 H ASP A 23 -5.299 2.648 7.119 1.00 0.00 H new ATOM 0 HA ASP A 23 -7.248 1.979 9.157 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -7.657 2.965 6.790 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -7.337 1.351 6.187 1.00 0.00 H new ATOM 344 N PRO A 24 -7.173 -0.550 9.252 1.00 0.00 N ATOM 345 CA PRO A 24 -6.979 -1.989 9.454 1.00 0.00 C ATOM 346 C PRO A 24 -7.150 -2.788 8.166 1.00 0.00 C ATOM 347 O PRO A 24 -6.703 -3.931 8.072 1.00 0.00 O ATOM 348 CB PRO A 24 -8.068 -2.365 10.463 1.00 0.00 C ATOM 349 CG PRO A 24 -8.404 -1.094 11.160 1.00 0.00 C ATOM 350 CD PRO A 24 -8.204 -0.001 10.152 1.00 0.00 C ATOM 0 HA PRO A 24 -5.969 -2.213 9.796 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -8.941 -2.784 9.963 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -7.712 -3.118 11.166 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -9.432 -1.108 11.521 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -7.763 -0.945 12.029 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -9.126 0.225 9.616 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -7.874 0.925 10.623 1.00 0.00 H new ATOM 358 N ASP A 25 -7.791 -2.180 7.174 1.00 0.00 N ATOM 359 CA ASP A 25 -8.022 -2.843 5.898 1.00 0.00 C ATOM 360 C ASP A 25 -6.778 -2.787 5.017 1.00 0.00 C ATOM 361 O ASP A 25 -6.263 -3.820 4.591 1.00 0.00 O ATOM 362 CB ASP A 25 -9.203 -2.196 5.172 1.00 0.00 C ATOM 363 CG ASP A 25 -10.499 -2.321 5.948 1.00 0.00 C ATOM 364 OD1 ASP A 25 -10.441 -2.387 7.194 1.00 0.00 O ATOM 365 OD2 ASP A 25 -11.572 -2.351 5.310 1.00 0.00 O ATOM 0 H ASP A 25 -8.159 -1.230 7.230 1.00 0.00 H new ATOM 0 HA ASP A 25 -8.253 -3.889 6.099 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -8.986 -1.142 5.000 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -9.323 -2.661 4.193 1.00 0.00 H new ATOM 370 N LEU A 26 -6.311 -1.576 4.731 1.00 0.00 N ATOM 371 CA LEU A 26 -5.133 -1.395 3.890 1.00 0.00 C ATOM 372 C LEU A 26 -3.862 -1.820 4.618 1.00 0.00 C ATOM 373 O LEU A 26 -2.986 -2.454 4.033 1.00 0.00 O ATOM 374 CB LEU A 26 -5.015 0.060 3.431 1.00 0.00 C ATOM 375 CG LEU A 26 -4.879 1.093 4.549 1.00 0.00 C ATOM 376 CD1 LEU A 26 -3.429 1.531 4.698 1.00 0.00 C ATOM 377 CD2 LEU A 26 -5.776 2.288 4.268 1.00 0.00 C ATOM 0 H LEU A 26 -6.728 -0.708 5.068 1.00 0.00 H new ATOM 0 HA LEU A 26 -5.253 -2.032 3.014 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -4.150 0.146 2.773 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -5.894 0.308 2.836 1.00 0.00 H new ATOM 0 HG LEU A 26 -5.193 0.637 5.488 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -3.352 2.267 5.499 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -2.811 0.666 4.939 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -3.085 1.974 3.764 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -5.672 3.018 5.071 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -5.487 2.745 3.322 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -6.813 1.959 4.210 1.00 0.00 H new ATOM 389 N ARG A 27 -3.761 -1.468 5.896 1.00 0.00 N ATOM 390 CA ARG A 27 -2.587 -1.820 6.686 1.00 0.00 C ATOM 391 C ARG A 27 -2.296 -3.316 6.580 1.00 0.00 C ATOM 392 O ARG A 27 -1.140 -3.728 6.477 1.00 0.00 O ATOM 393 CB ARG A 27 -2.779 -1.412 8.152 1.00 0.00 C ATOM 394 CG ARG A 27 -3.671 -2.351 8.951 1.00 0.00 C ATOM 395 CD ARG A 27 -2.887 -3.537 9.492 1.00 0.00 C ATOM 396 NE ARG A 27 -3.270 -3.870 10.860 1.00 0.00 N ATOM 397 CZ ARG A 27 -3.083 -3.059 11.896 1.00 0.00 C ATOM 398 NH1 ARG A 27 -2.521 -1.871 11.718 1.00 0.00 N ATOM 399 NH2 ARG A 27 -3.458 -3.435 13.112 1.00 0.00 N ATOM 0 H ARG A 27 -4.473 -0.943 6.404 1.00 0.00 H new ATOM 0 HA ARG A 27 -1.732 -1.274 6.288 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -1.802 -1.360 8.633 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -3.205 -0.409 8.185 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -4.126 -1.806 9.778 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -4.484 -2.708 8.319 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -3.050 -4.402 8.850 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -1.821 -3.312 9.459 1.00 0.00 H new ATOM 0 HE ARG A 27 -3.706 -4.776 11.031 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -2.232 -1.578 10.785 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -2.378 -1.250 12.514 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -3.891 -4.348 13.253 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -3.314 -2.811 13.906 1.00 0.00 H new ATOM 413 N SER A 28 -3.352 -4.122 6.610 1.00 0.00 N ATOM 414 CA SER A 28 -3.215 -5.569 6.498 1.00 0.00 C ATOM 415 C SER A 28 -2.665 -5.956 5.129 1.00 0.00 C ATOM 416 O SER A 28 -1.869 -6.887 5.007 1.00 0.00 O ATOM 417 CB SER A 28 -4.565 -6.251 6.730 1.00 0.00 C ATOM 418 OG SER A 28 -4.493 -7.174 7.803 1.00 0.00 O ATOM 0 H SER A 28 -4.313 -3.797 6.711 1.00 0.00 H new ATOM 0 HA SER A 28 -2.513 -5.904 7.261 1.00 0.00 H new ATOM 0 HB2 SER A 28 -5.324 -5.498 6.944 1.00 0.00 H new ATOM 0 HB3 SER A 28 -4.876 -6.768 5.822 1.00 0.00 H new ATOM 0 HG SER A 28 -5.396 -7.475 8.036 1.00 0.00 H new ATOM 424 N LEU A 29 -3.101 -5.234 4.102 1.00 0.00 N ATOM 425 CA LEU A 29 -2.663 -5.498 2.737 1.00 0.00 C ATOM 426 C LEU A 29 -1.144 -5.428 2.628 1.00 0.00 C ATOM 427 O LEU A 29 -0.497 -6.388 2.211 1.00 0.00 O ATOM 428 CB LEU A 29 -3.304 -4.493 1.777 1.00 0.00 C ATOM 429 CG LEU A 29 -2.860 -4.609 0.319 1.00 0.00 C ATOM 430 CD1 LEU A 29 -3.758 -5.577 -0.435 1.00 0.00 C ATOM 431 CD2 LEU A 29 -2.870 -3.242 -0.348 1.00 0.00 C ATOM 0 H LEU A 29 -3.759 -4.460 4.190 1.00 0.00 H new ATOM 0 HA LEU A 29 -2.979 -6.505 2.466 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -4.386 -4.613 1.821 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -3.081 -3.486 2.129 1.00 0.00 H new ATOM 0 HG LEU A 29 -1.842 -4.997 0.297 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -3.428 -5.648 -1.471 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -3.704 -6.561 0.031 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -4.786 -5.217 -0.406 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -2.551 -3.341 -1.386 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -3.878 -2.829 -0.316 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -2.188 -2.575 0.179 1.00 0.00 H new ATOM 443 N PHE A 30 -0.580 -4.287 3.008 1.00 0.00 N ATOM 444 CA PHE A 30 0.865 -4.095 2.956 1.00 0.00 C ATOM 445 C PHE A 30 1.588 -5.228 3.676 1.00 0.00 C ATOM 446 O PHE A 30 2.605 -5.731 3.199 1.00 0.00 O ATOM 447 CB PHE A 30 1.245 -2.753 3.584 1.00 0.00 C ATOM 448 CG PHE A 30 0.525 -1.582 2.979 1.00 0.00 C ATOM 449 CD1 PHE A 30 0.195 -1.574 1.633 1.00 0.00 C ATOM 450 CD2 PHE A 30 0.178 -0.489 3.757 1.00 0.00 C ATOM 451 CE1 PHE A 30 -0.467 -0.497 1.075 1.00 0.00 C ATOM 452 CE2 PHE A 30 -0.484 0.590 3.204 1.00 0.00 C ATOM 453 CZ PHE A 30 -0.807 0.586 1.861 1.00 0.00 C ATOM 0 H PHE A 30 -1.101 -3.482 3.355 1.00 0.00 H new ATOM 0 HA PHE A 30 1.170 -4.098 1.910 1.00 0.00 H new ATOM 0 HB2 PHE A 30 1.032 -2.788 4.652 1.00 0.00 H new ATOM 0 HB3 PHE A 30 2.319 -2.603 3.478 1.00 0.00 H new ATOM 0 HD1 PHE A 30 0.458 -2.419 1.013 1.00 0.00 H new ATOM 0 HD2 PHE A 30 0.428 -0.481 4.808 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -0.718 -0.502 0.025 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -0.749 1.436 3.821 1.00 0.00 H new ATOM 0 HZ PHE A 30 -1.325 1.428 1.427 1.00 0.00 H new ATOM 463 N SER A 31 1.054 -5.626 4.826 1.00 0.00 N ATOM 464 CA SER A 31 1.647 -6.700 5.612 1.00 0.00 C ATOM 465 C SER A 31 1.672 -8.003 4.821 1.00 0.00 C ATOM 466 O SER A 31 2.721 -8.630 4.670 1.00 0.00 O ATOM 467 CB SER A 31 0.868 -6.897 6.914 1.00 0.00 C ATOM 468 OG SER A 31 0.314 -5.674 7.368 1.00 0.00 O ATOM 0 H SER A 31 0.212 -5.220 5.234 1.00 0.00 H new ATOM 0 HA SER A 31 2.673 -6.419 5.848 1.00 0.00 H new ATOM 0 HB2 SER A 31 0.072 -7.625 6.758 1.00 0.00 H new ATOM 0 HB3 SER A 31 1.529 -7.306 7.678 1.00 0.00 H new ATOM 0 HG SER A 31 -0.476 -5.454 6.832 1.00 0.00 H new ATOM 474 N ARG A 32 0.509 -8.407 4.319 1.00 0.00 N ATOM 475 CA ARG A 32 0.398 -9.635 3.542 1.00 0.00 C ATOM 476 C ARG A 32 1.387 -9.635 2.381 1.00 0.00 C ATOM 477 O ARG A 32 1.887 -10.686 1.979 1.00 0.00 O ATOM 478 CB ARG A 32 -1.028 -9.797 3.011 1.00 0.00 C ATOM 479 CG ARG A 32 -1.993 -10.384 4.028 1.00 0.00 C ATOM 480 CD ARG A 32 -3.316 -9.634 4.040 1.00 0.00 C ATOM 481 NE ARG A 32 -4.132 -9.982 5.199 1.00 0.00 N ATOM 482 CZ ARG A 32 -3.870 -9.570 6.436 1.00 0.00 C ATOM 483 NH1 ARG A 32 -2.817 -8.799 6.671 1.00 0.00 N ATOM 484 NH2 ARG A 32 -4.661 -9.930 7.437 1.00 0.00 N ATOM 0 H ARG A 32 -0.369 -7.901 4.437 1.00 0.00 H new ATOM 0 HA ARG A 32 0.634 -10.474 4.197 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -1.400 -8.824 2.689 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -1.008 -10.438 2.130 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -2.171 -11.434 3.798 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -1.544 -10.347 5.020 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -3.124 -8.561 4.041 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -3.868 -9.859 3.127 1.00 0.00 H new ATOM 0 HE ARG A 32 -4.949 -10.574 5.052 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -2.207 -8.521 5.902 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -2.617 -8.484 7.620 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -5.471 -10.523 7.259 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -4.459 -9.614 8.385 1.00 0.00 H new ATOM 498 N ALA A 33 1.664 -8.450 1.847 1.00 0.00 N ATOM 499 CA ALA A 33 2.594 -8.313 0.731 1.00 0.00 C ATOM 500 C ALA A 33 4.048 -8.260 1.205 1.00 0.00 C ATOM 501 O ALA A 33 4.954 -8.007 0.411 1.00 0.00 O ATOM 502 CB ALA A 33 2.258 -7.071 -0.081 1.00 0.00 C ATOM 0 H ALA A 33 1.258 -7.571 2.168 1.00 0.00 H new ATOM 0 HA ALA A 33 2.487 -9.196 0.100 1.00 0.00 H new ATOM 0 HB1 ALA A 33 2.958 -6.979 -0.911 1.00 0.00 H new ATOM 0 HB2 ALA A 33 1.243 -7.154 -0.470 1.00 0.00 H new ATOM 0 HB3 ALA A 33 2.332 -6.189 0.556 1.00 0.00 H new ATOM 508 N GLY A 34 4.270 -8.501 2.497 1.00 0.00 N ATOM 509 CA GLY A 34 5.620 -8.477 3.031 1.00 0.00 C ATOM 510 C GLY A 34 6.167 -7.070 3.201 1.00 0.00 C ATOM 511 O GLY A 34 7.352 -6.894 3.485 1.00 0.00 O ATOM 0 H GLY A 34 3.541 -8.711 3.179 1.00 0.00 H new ATOM 0 HA2 GLY A 34 5.632 -8.984 3.996 1.00 0.00 H new ATOM 0 HA3 GLY A 34 6.277 -9.039 2.367 1.00 0.00 H new ATOM 515 N ILE A 35 5.311 -6.066 3.028 1.00 0.00 N ATOM 516 CA ILE A 35 5.730 -4.677 3.169 1.00 0.00 C ATOM 517 C ILE A 35 5.649 -4.224 4.623 1.00 0.00 C ATOM 518 O ILE A 35 4.563 -4.119 5.192 1.00 0.00 O ATOM 519 CB ILE A 35 4.874 -3.739 2.296 1.00 0.00 C ATOM 520 CG1 ILE A 35 4.951 -4.169 0.831 1.00 0.00 C ATOM 521 CG2 ILE A 35 5.332 -2.296 2.453 1.00 0.00 C ATOM 522 CD1 ILE A 35 4.118 -3.312 -0.097 1.00 0.00 C ATOM 0 H ILE A 35 4.327 -6.189 2.791 1.00 0.00 H new ATOM 0 HA ILE A 35 6.766 -4.622 2.834 1.00 0.00 H new ATOM 0 HB ILE A 35 3.837 -3.805 2.626 1.00 0.00 H new ATOM 0 HG12 ILE A 35 5.991 -4.137 0.506 1.00 0.00 H new ATOM 0 HG13 ILE A 35 4.623 -5.205 0.747 1.00 0.00 H new ATOM 0 HG21 ILE A 35 4.716 -1.649 1.829 1.00 0.00 H new ATOM 0 HG22 ILE A 35 5.234 -1.995 3.496 1.00 0.00 H new ATOM 0 HG23 ILE A 35 6.375 -2.210 2.147 1.00 0.00 H new ATOM 0 HD11 ILE A 35 4.222 -3.676 -1.119 1.00 0.00 H new ATOM 0 HD12 ILE A 35 3.071 -3.363 0.202 1.00 0.00 H new ATOM 0 HD13 ILE A 35 4.460 -2.279 -0.043 1.00 0.00 H new ATOM 534 N SER A 36 6.807 -3.959 5.217 1.00 0.00 N ATOM 535 CA SER A 36 6.871 -3.515 6.604 1.00 0.00 C ATOM 536 C SER A 36 6.735 -2.000 6.696 1.00 0.00 C ATOM 537 O SER A 36 6.845 -1.295 5.692 1.00 0.00 O ATOM 538 CB SER A 36 8.189 -3.960 7.242 1.00 0.00 C ATOM 539 OG SER A 36 8.879 -4.873 6.406 1.00 0.00 O ATOM 0 H SER A 36 7.715 -4.044 4.759 1.00 0.00 H new ATOM 0 HA SER A 36 6.041 -3.970 7.145 1.00 0.00 H new ATOM 0 HB2 SER A 36 8.817 -3.089 7.431 1.00 0.00 H new ATOM 0 HB3 SER A 36 7.990 -4.425 8.207 1.00 0.00 H new ATOM 0 HG SER A 36 9.718 -5.140 6.836 1.00 0.00 H new ATOM 545 N GLU A 37 6.494 -1.504 7.905 1.00 0.00 N ATOM 546 CA GLU A 37 6.344 -0.071 8.125 1.00 0.00 C ATOM 547 C GLU A 37 7.540 0.693 7.566 1.00 0.00 C ATOM 548 O GLU A 37 7.413 1.844 7.149 1.00 0.00 O ATOM 549 CB GLU A 37 6.185 0.225 9.617 1.00 0.00 C ATOM 550 CG GLU A 37 4.735 0.314 10.066 1.00 0.00 C ATOM 551 CD GLU A 37 4.351 -0.799 11.020 1.00 0.00 C ATOM 552 OE1 GLU A 37 5.092 -1.023 12.000 1.00 0.00 O ATOM 553 OE2 GLU A 37 3.308 -1.446 10.788 1.00 0.00 O ATOM 0 H GLU A 37 6.399 -2.073 8.746 1.00 0.00 H new ATOM 0 HA GLU A 37 5.448 0.260 7.600 1.00 0.00 H new ATOM 0 HB2 GLU A 37 6.687 -0.555 10.190 1.00 0.00 H new ATOM 0 HB3 GLU A 37 6.687 1.164 9.849 1.00 0.00 H new ATOM 0 HG2 GLU A 37 4.567 1.276 10.550 1.00 0.00 H new ATOM 0 HG3 GLU A 37 4.085 0.279 9.192 1.00 0.00 H new ATOM 560 N ALA A 38 8.700 0.045 7.560 1.00 0.00 N ATOM 561 CA ALA A 38 9.914 0.663 7.041 1.00 0.00 C ATOM 562 C ALA A 38 9.704 1.149 5.612 1.00 0.00 C ATOM 563 O ALA A 38 10.125 2.247 5.250 1.00 0.00 O ATOM 564 CB ALA A 38 11.077 -0.315 7.105 1.00 0.00 C ATOM 0 H ALA A 38 8.825 -0.906 7.908 1.00 0.00 H new ATOM 0 HA ALA A 38 10.151 1.526 7.663 1.00 0.00 H new ATOM 0 HB1 ALA A 38 11.976 0.162 6.714 1.00 0.00 H new ATOM 0 HB2 ALA A 38 11.245 -0.613 8.140 1.00 0.00 H new ATOM 0 HB3 ALA A 38 10.845 -1.196 6.507 1.00 0.00 H new ATOM 570 N GLN A 39 9.040 0.325 4.807 1.00 0.00 N ATOM 571 CA GLN A 39 8.758 0.674 3.420 1.00 0.00 C ATOM 572 C GLN A 39 7.590 1.651 3.339 1.00 0.00 C ATOM 573 O GLN A 39 7.518 2.477 2.430 1.00 0.00 O ATOM 574 CB GLN A 39 8.441 -0.585 2.608 1.00 0.00 C ATOM 575 CG GLN A 39 9.650 -1.471 2.357 1.00 0.00 C ATOM 576 CD GLN A 39 9.396 -2.921 2.722 1.00 0.00 C ATOM 577 OE1 GLN A 39 9.326 -3.273 3.899 1.00 0.00 O ATOM 578 NE2 GLN A 39 9.256 -3.770 1.710 1.00 0.00 N ATOM 0 H GLN A 39 8.688 -0.589 5.092 1.00 0.00 H new ATOM 0 HA GLN A 39 9.644 1.152 3.002 1.00 0.00 H new ATOM 0 HB2 GLN A 39 7.681 -1.163 3.133 1.00 0.00 H new ATOM 0 HB3 GLN A 39 8.012 -0.290 1.650 1.00 0.00 H new ATOM 0 HG2 GLN A 39 9.930 -1.408 1.305 1.00 0.00 H new ATOM 0 HG3 GLN A 39 10.496 -1.098 2.934 1.00 0.00 H new ATOM 0 HE21 GLN A 39 9.322 -3.434 0.749 1.00 0.00 H new ATOM 0 HE22 GLN A 39 9.083 -4.758 1.894 1.00 0.00 H new ATOM 587 N LEU A 40 6.682 1.555 4.304 1.00 0.00 N ATOM 588 CA LEU A 40 5.518 2.431 4.350 1.00 0.00 C ATOM 589 C LEU A 40 5.922 3.854 4.718 1.00 0.00 C ATOM 590 O LEU A 40 5.238 4.815 4.369 1.00 0.00 O ATOM 591 CB LEU A 40 4.497 1.901 5.360 1.00 0.00 C ATOM 592 CG LEU A 40 3.795 0.605 4.950 1.00 0.00 C ATOM 593 CD1 LEU A 40 2.759 0.208 5.990 1.00 0.00 C ATOM 594 CD2 LEU A 40 3.148 0.760 3.582 1.00 0.00 C ATOM 0 H LEU A 40 6.730 0.878 5.066 1.00 0.00 H new ATOM 0 HA LEU A 40 5.066 2.447 3.358 1.00 0.00 H new ATOM 0 HB2 LEU A 40 5.002 1.738 6.312 1.00 0.00 H new ATOM 0 HB3 LEU A 40 3.741 2.669 5.527 1.00 0.00 H new ATOM 0 HG LEU A 40 4.541 -0.187 4.889 1.00 0.00 H new ATOM 0 HD11 LEU A 40 2.270 -0.716 5.682 1.00 0.00 H new ATOM 0 HD12 LEU A 40 3.249 0.056 6.952 1.00 0.00 H new ATOM 0 HD13 LEU A 40 2.015 0.999 6.083 1.00 0.00 H new ATOM 0 HD21 LEU A 40 2.653 -0.171 3.306 1.00 0.00 H new ATOM 0 HD22 LEU A 40 2.414 1.565 3.616 1.00 0.00 H new ATOM 0 HD23 LEU A 40 3.913 0.997 2.843 1.00 0.00 H new ATOM 606 N THR A 41 7.045 3.982 5.416 1.00 0.00 N ATOM 607 CA THR A 41 7.539 5.288 5.834 1.00 0.00 C ATOM 608 C THR A 41 8.595 5.830 4.867 1.00 0.00 C ATOM 609 O THR A 41 9.037 6.971 5.002 1.00 0.00 O ATOM 610 CB THR A 41 8.122 5.200 7.245 1.00 0.00 C ATOM 611 OG1 THR A 41 9.341 4.478 7.240 1.00 0.00 O ATOM 612 CG2 THR A 41 7.193 4.530 8.234 1.00 0.00 C ATOM 0 H THR A 41 7.630 3.198 5.704 1.00 0.00 H new ATOM 0 HA THR A 41 6.696 5.979 5.829 1.00 0.00 H new ATOM 0 HB THR A 41 8.277 6.232 7.559 1.00 0.00 H new ATOM 0 HG1 THR A 41 9.333 3.828 6.506 1.00 0.00 H new ATOM 0 HG21 THR A 41 7.667 4.500 9.215 1.00 0.00 H new ATOM 0 HG22 THR A 41 6.262 5.093 8.298 1.00 0.00 H new ATOM 0 HG23 THR A 41 6.980 3.514 7.902 1.00 0.00 H new ATOM 620 N ASP A 42 8.990 5.018 3.887 1.00 0.00 N ATOM 621 CA ASP A 42 9.988 5.437 2.909 1.00 0.00 C ATOM 622 C ASP A 42 9.347 6.267 1.802 1.00 0.00 C ATOM 623 O ASP A 42 8.464 5.793 1.088 1.00 0.00 O ATOM 624 CB ASP A 42 10.686 4.216 2.307 1.00 0.00 C ATOM 625 CG ASP A 42 12.100 4.522 1.853 1.00 0.00 C ATOM 626 OD1 ASP A 42 12.339 5.651 1.376 1.00 0.00 O ATOM 627 OD2 ASP A 42 12.968 3.632 1.975 1.00 0.00 O ATOM 0 H ASP A 42 8.635 4.071 3.751 1.00 0.00 H new ATOM 0 HA ASP A 42 10.727 6.054 3.421 1.00 0.00 H new ATOM 0 HB2 ASP A 42 10.710 3.414 3.045 1.00 0.00 H new ATOM 0 HB3 ASP A 42 10.106 3.851 1.459 1.00 0.00 H new ATOM 632 N ALA A 43 9.794 7.512 1.668 1.00 0.00 N ATOM 633 CA ALA A 43 9.258 8.413 0.654 1.00 0.00 C ATOM 634 C ALA A 43 9.257 7.760 -0.725 1.00 0.00 C ATOM 635 O ALA A 43 8.361 8.002 -1.534 1.00 0.00 O ATOM 636 CB ALA A 43 10.056 9.707 0.625 1.00 0.00 C ATOM 0 H ALA A 43 10.526 7.920 2.249 1.00 0.00 H new ATOM 0 HA ALA A 43 8.225 8.639 0.918 1.00 0.00 H new ATOM 0 HB1 ALA A 43 9.646 10.371 -0.136 1.00 0.00 H new ATOM 0 HB2 ALA A 43 9.998 10.192 1.599 1.00 0.00 H new ATOM 0 HB3 ALA A 43 11.098 9.487 0.391 1.00 0.00 H new ATOM 642 N GLU A 44 10.266 6.937 -0.991 1.00 0.00 N ATOM 643 CA GLU A 44 10.383 6.262 -2.279 1.00 0.00 C ATOM 644 C GLU A 44 9.336 5.163 -2.422 1.00 0.00 C ATOM 645 O GLU A 44 8.520 5.187 -3.344 1.00 0.00 O ATOM 646 CB GLU A 44 11.783 5.670 -2.444 1.00 0.00 C ATOM 647 CG GLU A 44 11.969 4.907 -3.745 1.00 0.00 C ATOM 648 CD GLU A 44 13.423 4.584 -4.029 1.00 0.00 C ATOM 649 OE1 GLU A 44 14.281 5.464 -3.809 1.00 0.00 O ATOM 650 OE2 GLU A 44 13.703 3.450 -4.473 1.00 0.00 O ATOM 0 H GLU A 44 11.014 6.721 -0.332 1.00 0.00 H new ATOM 0 HA GLU A 44 10.212 7.002 -3.061 1.00 0.00 H new ATOM 0 HB2 GLU A 44 12.517 6.474 -2.396 1.00 0.00 H new ATOM 0 HB3 GLU A 44 11.987 5.002 -1.608 1.00 0.00 H new ATOM 0 HG2 GLU A 44 11.396 3.981 -3.704 1.00 0.00 H new ATOM 0 HG3 GLU A 44 11.564 5.496 -4.568 1.00 0.00 H new ATOM 657 N THR A 45 9.362 4.200 -1.506 1.00 0.00 N ATOM 658 CA THR A 45 8.416 3.091 -1.541 1.00 0.00 C ATOM 659 C THR A 45 6.996 3.582 -1.286 1.00 0.00 C ATOM 660 O THR A 45 6.032 3.013 -1.793 1.00 0.00 O ATOM 661 CB THR A 45 8.796 2.033 -0.504 1.00 0.00 C ATOM 662 OG1 THR A 45 10.149 2.182 -0.108 1.00 0.00 O ATOM 663 CG2 THR A 45 8.614 0.615 -0.999 1.00 0.00 C ATOM 0 H THR A 45 10.026 4.165 -0.733 1.00 0.00 H new ATOM 0 HA THR A 45 8.455 2.644 -2.534 1.00 0.00 H new ATOM 0 HB THR A 45 8.119 2.195 0.335 1.00 0.00 H new ATOM 0 HG1 THR A 45 10.373 1.497 0.557 1.00 0.00 H new ATOM 0 HG21 THR A 45 8.902 -0.084 -0.214 1.00 0.00 H new ATOM 0 HG22 THR A 45 7.569 0.453 -1.264 1.00 0.00 H new ATOM 0 HG23 THR A 45 9.240 0.453 -1.877 1.00 0.00 H new ATOM 671 N SER A 46 6.873 4.645 -0.503 1.00 0.00 N ATOM 672 CA SER A 46 5.567 5.213 -0.198 1.00 0.00 C ATOM 673 C SER A 46 4.859 5.645 -1.478 1.00 0.00 C ATOM 674 O SER A 46 3.669 5.395 -1.653 1.00 0.00 O ATOM 675 CB SER A 46 5.711 6.407 0.748 1.00 0.00 C ATOM 676 OG SER A 46 6.522 7.419 0.174 1.00 0.00 O ATOM 0 H SER A 46 7.658 5.130 -0.069 1.00 0.00 H new ATOM 0 HA SER A 46 4.967 4.446 0.292 1.00 0.00 H new ATOM 0 HB2 SER A 46 4.726 6.813 0.978 1.00 0.00 H new ATOM 0 HB3 SER A 46 6.148 6.077 1.690 1.00 0.00 H new ATOM 0 HG SER A 46 6.142 8.299 0.379 1.00 0.00 H new ATOM 682 N LYS A 47 5.609 6.288 -2.370 1.00 0.00 N ATOM 683 CA LYS A 47 5.067 6.770 -3.638 1.00 0.00 C ATOM 684 C LYS A 47 4.530 5.622 -4.493 1.00 0.00 C ATOM 685 O LYS A 47 3.409 5.686 -4.998 1.00 0.00 O ATOM 686 CB LYS A 47 6.150 7.540 -4.406 1.00 0.00 C ATOM 687 CG LYS A 47 5.783 7.876 -5.846 1.00 0.00 C ATOM 688 CD LYS A 47 4.799 9.032 -5.923 1.00 0.00 C ATOM 689 CE LYS A 47 5.288 10.118 -6.868 1.00 0.00 C ATOM 690 NZ LYS A 47 6.092 11.152 -6.161 1.00 0.00 N ATOM 0 H LYS A 47 6.600 6.488 -2.236 1.00 0.00 H new ATOM 0 HA LYS A 47 4.233 7.436 -3.418 1.00 0.00 H new ATOM 0 HB2 LYS A 47 6.366 8.466 -3.874 1.00 0.00 H new ATOM 0 HB3 LYS A 47 7.067 6.950 -4.406 1.00 0.00 H new ATOM 0 HG2 LYS A 47 6.686 8.130 -6.401 1.00 0.00 H new ATOM 0 HG3 LYS A 47 5.350 6.998 -6.325 1.00 0.00 H new ATOM 0 HD2 LYS A 47 3.830 8.664 -6.260 1.00 0.00 H new ATOM 0 HD3 LYS A 47 4.652 9.453 -4.928 1.00 0.00 H new ATOM 0 HE2 LYS A 47 5.890 9.668 -7.657 1.00 0.00 H new ATOM 0 HE3 LYS A 47 4.433 10.591 -7.350 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 6.406 11.873 -6.842 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 5.510 11.600 -5.425 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 6.923 10.706 -5.722 1.00 0.00 H new ATOM 704 N LEU A 48 5.350 4.597 -4.698 1.00 0.00 N ATOM 705 CA LEU A 48 4.946 3.460 -5.518 1.00 0.00 C ATOM 706 C LEU A 48 3.820 2.671 -4.852 1.00 0.00 C ATOM 707 O LEU A 48 2.950 2.124 -5.530 1.00 0.00 O ATOM 708 CB LEU A 48 6.145 2.544 -5.798 1.00 0.00 C ATOM 709 CG LEU A 48 6.516 1.581 -4.667 1.00 0.00 C ATOM 710 CD1 LEU A 48 5.720 0.292 -4.784 1.00 0.00 C ATOM 711 CD2 LEU A 48 8.009 1.289 -4.684 1.00 0.00 C ATOM 0 H LEU A 48 6.291 4.529 -4.311 1.00 0.00 H new ATOM 0 HA LEU A 48 4.573 3.848 -6.466 1.00 0.00 H new ATOM 0 HB2 LEU A 48 5.933 1.960 -6.694 1.00 0.00 H new ATOM 0 HB3 LEU A 48 7.012 3.167 -6.021 1.00 0.00 H new ATOM 0 HG LEU A 48 6.269 2.054 -3.717 1.00 0.00 H new ATOM 0 HD11 LEU A 48 5.996 -0.381 -3.972 1.00 0.00 H new ATOM 0 HD12 LEU A 48 4.655 0.515 -4.724 1.00 0.00 H new ATOM 0 HD13 LEU A 48 5.937 -0.184 -5.740 1.00 0.00 H new ATOM 0 HD21 LEU A 48 8.255 0.603 -3.873 1.00 0.00 H new ATOM 0 HD22 LEU A 48 8.280 0.836 -5.638 1.00 0.00 H new ATOM 0 HD23 LEU A 48 8.563 2.219 -4.553 1.00 0.00 H new ATOM 723 N ILE A 49 3.850 2.603 -3.524 1.00 0.00 N ATOM 724 CA ILE A 49 2.842 1.857 -2.776 1.00 0.00 C ATOM 725 C ILE A 49 1.465 2.523 -2.855 1.00 0.00 C ATOM 726 O ILE A 49 0.521 1.936 -3.384 1.00 0.00 O ATOM 727 CB ILE A 49 3.258 1.679 -1.296 1.00 0.00 C ATOM 728 CG1 ILE A 49 4.521 0.821 -1.208 1.00 0.00 C ATOM 729 CG2 ILE A 49 2.139 1.042 -0.480 1.00 0.00 C ATOM 730 CD1 ILE A 49 5.321 1.052 0.054 1.00 0.00 C ATOM 0 H ILE A 49 4.559 3.054 -2.945 1.00 0.00 H new ATOM 0 HA ILE A 49 2.771 0.874 -3.241 1.00 0.00 H new ATOM 0 HB ILE A 49 3.460 2.666 -0.881 1.00 0.00 H new ATOM 0 HG12 ILE A 49 4.241 -0.231 -1.263 1.00 0.00 H new ATOM 0 HG13 ILE A 49 5.152 1.028 -2.072 1.00 0.00 H new ATOM 0 HG21 ILE A 49 2.462 0.930 0.555 1.00 0.00 H new ATOM 0 HG22 ILE A 49 1.254 1.677 -0.518 1.00 0.00 H new ATOM 0 HG23 ILE A 49 1.900 0.062 -0.893 1.00 0.00 H new ATOM 0 HD11 ILE A 49 6.202 0.411 0.049 1.00 0.00 H new ATOM 0 HD12 ILE A 49 5.632 2.096 0.102 1.00 0.00 H new ATOM 0 HD13 ILE A 49 4.706 0.817 0.923 1.00 0.00 H new ATOM 742 N TYR A 50 1.339 3.731 -2.306 1.00 0.00 N ATOM 743 CA TYR A 50 0.051 4.422 -2.310 1.00 0.00 C ATOM 744 C TYR A 50 -0.500 4.504 -3.732 1.00 0.00 C ATOM 745 O TYR A 50 -1.707 4.406 -3.949 1.00 0.00 O ATOM 746 CB TYR A 50 0.160 5.818 -1.663 1.00 0.00 C ATOM 747 CG TYR A 50 0.467 6.955 -2.618 1.00 0.00 C ATOM 748 CD1 TYR A 50 1.663 7.001 -3.316 1.00 0.00 C ATOM 749 CD2 TYR A 50 -0.447 7.983 -2.815 1.00 0.00 C ATOM 750 CE1 TYR A 50 1.943 8.038 -4.185 1.00 0.00 C ATOM 751 CE2 TYR A 50 -0.176 9.024 -3.682 1.00 0.00 C ATOM 752 CZ TYR A 50 1.021 9.047 -4.365 1.00 0.00 C ATOM 753 OH TYR A 50 1.296 10.081 -5.230 1.00 0.00 O ATOM 0 H TYR A 50 2.099 4.244 -1.860 1.00 0.00 H new ATOM 0 HA TYR A 50 -0.650 3.846 -1.706 1.00 0.00 H new ATOM 0 HB2 TYR A 50 -0.778 6.038 -1.153 1.00 0.00 H new ATOM 0 HB3 TYR A 50 0.938 5.787 -0.900 1.00 0.00 H new ATOM 0 HD1 TYR A 50 2.389 6.213 -3.178 1.00 0.00 H new ATOM 0 HD2 TYR A 50 -1.386 7.968 -2.281 1.00 0.00 H new ATOM 0 HE1 TYR A 50 2.880 8.058 -4.721 1.00 0.00 H new ATOM 0 HE2 TYR A 50 -0.898 9.815 -3.824 1.00 0.00 H new ATOM 0 HH TYR A 50 1.338 10.923 -4.730 1.00 0.00 H new ATOM 763 N ASP A 51 0.400 4.667 -4.697 1.00 0.00 N ATOM 764 CA ASP A 51 0.010 4.731 -6.099 1.00 0.00 C ATOM 765 C ASP A 51 -0.817 3.509 -6.470 1.00 0.00 C ATOM 766 O ASP A 51 -1.744 3.594 -7.276 1.00 0.00 O ATOM 767 CB ASP A 51 1.248 4.817 -6.993 1.00 0.00 C ATOM 768 CG ASP A 51 1.537 6.234 -7.447 1.00 0.00 C ATOM 769 OD1 ASP A 51 1.301 7.171 -6.655 1.00 0.00 O ATOM 770 OD2 ASP A 51 2.000 6.407 -8.594 1.00 0.00 O ATOM 0 H ASP A 51 1.403 4.757 -4.533 1.00 0.00 H new ATOM 0 HA ASP A 51 -0.594 5.626 -6.251 1.00 0.00 H new ATOM 0 HB2 ASP A 51 2.111 4.429 -6.452 1.00 0.00 H new ATOM 0 HB3 ASP A 51 1.107 4.180 -7.866 1.00 0.00 H new ATOM 775 N PHE A 52 -0.483 2.374 -5.864 1.00 0.00 N ATOM 776 CA PHE A 52 -1.213 1.139 -6.106 1.00 0.00 C ATOM 777 C PHE A 52 -2.647 1.275 -5.612 1.00 0.00 C ATOM 778 O PHE A 52 -3.594 0.894 -6.300 1.00 0.00 O ATOM 779 CB PHE A 52 -0.525 -0.034 -5.406 1.00 0.00 C ATOM 780 CG PHE A 52 -1.290 -1.322 -5.502 1.00 0.00 C ATOM 781 CD1 PHE A 52 -2.229 -1.658 -4.540 1.00 0.00 C ATOM 782 CD2 PHE A 52 -1.071 -2.197 -6.554 1.00 0.00 C ATOM 783 CE1 PHE A 52 -2.935 -2.843 -4.625 1.00 0.00 C ATOM 784 CE2 PHE A 52 -1.774 -3.383 -6.645 1.00 0.00 C ATOM 785 CZ PHE A 52 -2.707 -3.707 -5.679 1.00 0.00 C ATOM 0 H PHE A 52 0.288 2.286 -5.202 1.00 0.00 H new ATOM 0 HA PHE A 52 -1.224 0.945 -7.179 1.00 0.00 H new ATOM 0 HB2 PHE A 52 0.465 -0.176 -5.840 1.00 0.00 H new ATOM 0 HB3 PHE A 52 -0.380 0.215 -4.355 1.00 0.00 H new ATOM 0 HD1 PHE A 52 -2.411 -0.986 -3.714 1.00 0.00 H new ATOM 0 HD2 PHE A 52 -0.342 -1.949 -7.312 1.00 0.00 H new ATOM 0 HE1 PHE A 52 -3.664 -3.093 -3.869 1.00 0.00 H new ATOM 0 HE2 PHE A 52 -1.594 -4.056 -7.470 1.00 0.00 H new ATOM 0 HZ PHE A 52 -3.257 -4.634 -5.747 1.00 0.00 H new ATOM 795 N ILE A 53 -2.797 1.846 -4.421 1.00 0.00 N ATOM 796 CA ILE A 53 -4.113 2.077 -3.844 1.00 0.00 C ATOM 797 C ILE A 53 -4.995 2.846 -4.825 1.00 0.00 C ATOM 798 O ILE A 53 -6.221 2.752 -4.780 1.00 0.00 O ATOM 799 CB ILE A 53 -4.010 2.860 -2.515 1.00 0.00 C ATOM 800 CG1 ILE A 53 -3.227 2.042 -1.482 1.00 0.00 C ATOM 801 CG2 ILE A 53 -5.393 3.212 -1.981 1.00 0.00 C ATOM 802 CD1 ILE A 53 -3.234 2.646 -0.094 1.00 0.00 C ATOM 0 H ILE A 53 -2.021 2.157 -3.837 1.00 0.00 H new ATOM 0 HA ILE A 53 -4.562 1.105 -3.639 1.00 0.00 H new ATOM 0 HB ILE A 53 -3.477 3.791 -2.705 1.00 0.00 H new ATOM 0 HG12 ILE A 53 -3.647 1.037 -1.433 1.00 0.00 H new ATOM 0 HG13 ILE A 53 -2.195 1.940 -1.819 1.00 0.00 H new ATOM 0 HG21 ILE A 53 -5.293 3.762 -1.046 1.00 0.00 H new ATOM 0 HG22 ILE A 53 -5.918 3.829 -2.710 1.00 0.00 H new ATOM 0 HG23 ILE A 53 -5.959 2.297 -1.805 1.00 0.00 H new ATOM 0 HD11 ILE A 53 -2.660 2.012 0.582 1.00 0.00 H new ATOM 0 HD12 ILE A 53 -2.786 3.639 -0.127 1.00 0.00 H new ATOM 0 HD13 ILE A 53 -4.261 2.722 0.264 1.00 0.00 H new ATOM 814 N GLU A 54 -4.358 3.599 -5.719 1.00 0.00 N ATOM 815 CA GLU A 54 -5.081 4.377 -6.716 1.00 0.00 C ATOM 816 C GLU A 54 -5.572 3.484 -7.851 1.00 0.00 C ATOM 817 O GLU A 54 -6.657 3.694 -8.391 1.00 0.00 O ATOM 818 CB GLU A 54 -4.187 5.488 -7.271 1.00 0.00 C ATOM 819 CG GLU A 54 -4.901 6.414 -8.243 1.00 0.00 C ATOM 820 CD GLU A 54 -3.956 7.056 -9.240 1.00 0.00 C ATOM 821 OE1 GLU A 54 -2.763 6.688 -9.248 1.00 0.00 O ATOM 822 OE2 GLU A 54 -4.410 7.926 -10.013 1.00 0.00 O ATOM 0 H GLU A 54 -3.343 3.685 -5.772 1.00 0.00 H new ATOM 0 HA GLU A 54 -5.948 4.827 -6.233 1.00 0.00 H new ATOM 0 HB2 GLU A 54 -3.796 6.077 -6.441 1.00 0.00 H new ATOM 0 HB3 GLU A 54 -3.331 5.037 -7.773 1.00 0.00 H new ATOM 0 HG2 GLU A 54 -5.663 5.851 -8.782 1.00 0.00 H new ATOM 0 HG3 GLU A 54 -5.417 7.194 -7.683 1.00 0.00 H new ATOM 829 N ASP A 55 -4.770 2.482 -8.204 1.00 0.00 N ATOM 830 CA ASP A 55 -5.135 1.559 -9.272 1.00 0.00 C ATOM 831 C ASP A 55 -6.256 0.623 -8.820 1.00 0.00 C ATOM 832 O ASP A 55 -7.020 0.110 -9.637 1.00 0.00 O ATOM 833 CB ASP A 55 -3.907 0.756 -9.735 1.00 0.00 C ATOM 834 CG ASP A 55 -3.567 -0.414 -8.825 1.00 0.00 C ATOM 835 OD1 ASP A 55 -4.423 -1.309 -8.660 1.00 0.00 O ATOM 836 OD2 ASP A 55 -2.439 -0.444 -8.293 1.00 0.00 O ATOM 0 H ASP A 55 -3.868 2.290 -7.768 1.00 0.00 H new ATOM 0 HA ASP A 55 -5.501 2.141 -10.117 1.00 0.00 H new ATOM 0 HB2 ASP A 55 -4.087 0.382 -10.743 1.00 0.00 H new ATOM 0 HB3 ASP A 55 -3.047 1.423 -9.792 1.00 0.00 H new ATOM 841 N GLN A 56 -6.349 0.414 -7.510 1.00 0.00 N ATOM 842 CA GLN A 56 -7.373 -0.454 -6.942 1.00 0.00 C ATOM 843 C GLN A 56 -8.678 0.304 -6.699 1.00 0.00 C ATOM 844 O GLN A 56 -9.580 -0.203 -6.034 1.00 0.00 O ATOM 845 CB GLN A 56 -6.876 -1.058 -5.628 1.00 0.00 C ATOM 846 CG GLN A 56 -5.865 -2.178 -5.817 1.00 0.00 C ATOM 847 CD GLN A 56 -6.472 -3.412 -6.456 1.00 0.00 C ATOM 848 OE1 GLN A 56 -7.004 -4.284 -5.768 1.00 0.00 O ATOM 849 NE2 GLN A 56 -6.393 -3.493 -7.780 1.00 0.00 N ATOM 0 H GLN A 56 -5.726 0.835 -6.821 1.00 0.00 H new ATOM 0 HA GLN A 56 -7.572 -1.250 -7.660 1.00 0.00 H new ATOM 0 HB2 GLN A 56 -6.425 -0.271 -5.024 1.00 0.00 H new ATOM 0 HB3 GLN A 56 -7.729 -1.441 -5.068 1.00 0.00 H new ATOM 0 HG2 GLN A 56 -5.043 -1.820 -6.437 1.00 0.00 H new ATOM 0 HG3 GLN A 56 -5.441 -2.446 -4.849 1.00 0.00 H new ATOM 0 HE21 GLN A 56 -5.943 -2.747 -8.311 1.00 0.00 H new ATOM 0 HE22 GLN A 56 -6.782 -4.301 -8.266 1.00 0.00 H new ATOM 858 N GLY A 57 -8.777 1.518 -7.238 1.00 0.00 N ATOM 859 CA GLY A 57 -9.977 2.310 -7.056 1.00 0.00 C ATOM 860 C GLY A 57 -9.847 3.308 -5.921 1.00 0.00 C ATOM 861 O GLY A 57 -10.848 3.803 -5.403 1.00 0.00 O ATOM 0 H GLY A 57 -8.048 1.964 -7.795 1.00 0.00 H new ATOM 0 HA2 GLY A 57 -10.201 2.843 -7.980 1.00 0.00 H new ATOM 0 HA3 GLY A 57 -10.819 1.647 -6.858 1.00 0.00 H new ATOM 865 N GLY A 58 -8.609 3.606 -5.535 1.00 0.00 N ATOM 866 CA GLY A 58 -8.374 4.554 -4.461 1.00 0.00 C ATOM 867 C GLY A 58 -8.526 3.930 -3.088 1.00 0.00 C ATOM 868 O GLY A 58 -9.034 2.817 -2.955 1.00 0.00 O ATOM 0 H GLY A 58 -7.765 3.208 -5.947 1.00 0.00 H new ATOM 0 HA2 GLY A 58 -7.370 4.967 -4.559 1.00 0.00 H new ATOM 0 HA3 GLY A 58 -9.071 5.386 -4.557 1.00 0.00 H new ATOM 872 N LEU A 59 -8.084 4.652 -2.062 1.00 0.00 N ATOM 873 CA LEU A 59 -8.168 4.169 -0.688 1.00 0.00 C ATOM 874 C LEU A 59 -9.568 3.642 -0.375 1.00 0.00 C ATOM 875 O LEU A 59 -9.725 2.663 0.353 1.00 0.00 O ATOM 876 CB LEU A 59 -7.800 5.292 0.287 1.00 0.00 C ATOM 877 CG LEU A 59 -8.155 5.029 1.753 1.00 0.00 C ATOM 878 CD1 LEU A 59 -7.301 3.903 2.313 1.00 0.00 C ATOM 879 CD2 LEU A 59 -7.983 6.295 2.577 1.00 0.00 C ATOM 0 H LEU A 59 -7.663 5.576 -2.157 1.00 0.00 H new ATOM 0 HA LEU A 59 -7.461 3.347 -0.573 1.00 0.00 H new ATOM 0 HB2 LEU A 59 -6.728 5.474 0.217 1.00 0.00 H new ATOM 0 HB3 LEU A 59 -8.300 6.206 -0.032 1.00 0.00 H new ATOM 0 HG LEU A 59 -9.200 4.725 1.807 1.00 0.00 H new ATOM 0 HD11 LEU A 59 -7.566 3.729 3.356 1.00 0.00 H new ATOM 0 HD12 LEU A 59 -7.475 2.994 1.738 1.00 0.00 H new ATOM 0 HD13 LEU A 59 -6.248 4.178 2.247 1.00 0.00 H new ATOM 0 HD21 LEU A 59 -8.240 6.090 3.616 1.00 0.00 H new ATOM 0 HD22 LEU A 59 -6.947 6.630 2.518 1.00 0.00 H new ATOM 0 HD23 LEU A 59 -8.639 7.074 2.188 1.00 0.00 H new ATOM 891 N GLU A 60 -10.579 4.306 -0.923 1.00 0.00 N ATOM 892 CA GLU A 60 -11.965 3.914 -0.693 1.00 0.00 C ATOM 893 C GLU A 60 -12.253 2.539 -1.285 1.00 0.00 C ATOM 894 O GLU A 60 -12.996 1.746 -0.708 1.00 0.00 O ATOM 895 CB GLU A 60 -12.915 4.948 -1.300 1.00 0.00 C ATOM 896 CG GLU A 60 -12.864 6.302 -0.613 1.00 0.00 C ATOM 897 CD GLU A 60 -13.420 7.415 -1.480 1.00 0.00 C ATOM 898 OE1 GLU A 60 -12.832 7.686 -2.548 1.00 0.00 O ATOM 899 OE2 GLU A 60 -14.444 8.016 -1.090 1.00 0.00 O ATOM 0 H GLU A 60 -10.465 5.118 -1.530 1.00 0.00 H new ATOM 0 HA GLU A 60 -12.125 3.865 0.384 1.00 0.00 H new ATOM 0 HB2 GLU A 60 -12.672 5.076 -2.355 1.00 0.00 H new ATOM 0 HB3 GLU A 60 -13.934 4.564 -1.252 1.00 0.00 H new ATOM 0 HG2 GLU A 60 -13.429 6.255 0.318 1.00 0.00 H new ATOM 0 HG3 GLU A 60 -11.832 6.533 -0.349 1.00 0.00 H new ATOM 906 N ALA A 61 -11.662 2.264 -2.443 1.00 0.00 N ATOM 907 CA ALA A 61 -11.869 0.991 -3.122 1.00 0.00 C ATOM 908 C ALA A 61 -11.149 -0.148 -2.406 1.00 0.00 C ATOM 909 O ALA A 61 -11.626 -1.282 -2.397 1.00 0.00 O ATOM 910 CB ALA A 61 -11.407 1.084 -4.566 1.00 0.00 C ATOM 0 H ALA A 61 -11.036 2.905 -2.930 1.00 0.00 H new ATOM 0 HA ALA A 61 -12.937 0.772 -3.104 1.00 0.00 H new ATOM 0 HB1 ALA A 61 -11.567 0.127 -5.062 1.00 0.00 H new ATOM 0 HB2 ALA A 61 -11.975 1.859 -5.081 1.00 0.00 H new ATOM 0 HB3 ALA A 61 -10.346 1.334 -4.593 1.00 0.00 H new ATOM 916 N VAL A 62 -10.000 0.155 -1.809 1.00 0.00 N ATOM 917 CA VAL A 62 -9.232 -0.857 -1.092 1.00 0.00 C ATOM 918 C VAL A 62 -9.996 -1.340 0.134 1.00 0.00 C ATOM 919 O VAL A 62 -10.193 -2.540 0.323 1.00 0.00 O ATOM 920 CB VAL A 62 -7.850 -0.332 -0.664 1.00 0.00 C ATOM 921 CG1 VAL A 62 -7.075 -1.412 0.075 1.00 0.00 C ATOM 922 CG2 VAL A 62 -7.075 0.154 -1.879 1.00 0.00 C ATOM 0 H VAL A 62 -9.583 1.086 -1.807 1.00 0.00 H new ATOM 0 HA VAL A 62 -9.081 -1.690 -1.779 1.00 0.00 H new ATOM 0 HB VAL A 62 -7.989 0.509 0.015 1.00 0.00 H new ATOM 0 HG11 VAL A 62 -6.100 -1.023 0.370 1.00 0.00 H new ATOM 0 HG12 VAL A 62 -7.629 -1.714 0.964 1.00 0.00 H new ATOM 0 HG13 VAL A 62 -6.939 -2.274 -0.578 1.00 0.00 H new ATOM 0 HG21 VAL A 62 -6.099 0.523 -1.564 1.00 0.00 H new ATOM 0 HG22 VAL A 62 -6.942 -0.670 -2.580 1.00 0.00 H new ATOM 0 HG23 VAL A 62 -7.627 0.958 -2.365 1.00 0.00 H new ATOM 932 N ARG A 63 -10.434 -0.402 0.963 1.00 0.00 N ATOM 933 CA ARG A 63 -11.223 -0.743 2.138 1.00 0.00 C ATOM 934 C ARG A 63 -12.428 -1.586 1.729 1.00 0.00 C ATOM 935 O ARG A 63 -12.746 -2.592 2.362 1.00 0.00 O ATOM 936 CB ARG A 63 -11.692 0.527 2.854 1.00 0.00 C ATOM 937 CG ARG A 63 -10.563 1.484 3.204 1.00 0.00 C ATOM 938 CD ARG A 63 -11.091 2.868 3.544 1.00 0.00 C ATOM 939 NE ARG A 63 -11.469 2.980 4.950 1.00 0.00 N ATOM 940 CZ ARG A 63 -11.616 4.139 5.584 1.00 0.00 C ATOM 941 NH1 ARG A 63 -11.418 5.279 4.938 1.00 0.00 N ATOM 942 NH2 ARG A 63 -11.961 4.157 6.864 1.00 0.00 N ATOM 0 H ARG A 63 -10.257 0.596 0.844 1.00 0.00 H new ATOM 0 HA ARG A 63 -10.600 -1.319 2.822 1.00 0.00 H new ATOM 0 HB2 ARG A 63 -12.413 1.045 2.221 1.00 0.00 H new ATOM 0 HB3 ARG A 63 -12.215 0.246 3.768 1.00 0.00 H new ATOM 0 HG2 ARG A 63 -10.000 1.090 4.050 1.00 0.00 H new ATOM 0 HG3 ARG A 63 -9.870 1.554 2.365 1.00 0.00 H new ATOM 0 HD2 ARG A 63 -10.330 3.613 3.313 1.00 0.00 H new ATOM 0 HD3 ARG A 63 -11.955 3.090 2.918 1.00 0.00 H new ATOM 0 HE ARG A 63 -11.629 2.120 5.475 1.00 0.00 H new ATOM 0 HH11 ARG A 63 -11.153 5.268 3.953 1.00 0.00 H new ATOM 0 HH12 ARG A 63 -11.531 6.168 5.426 1.00 0.00 H new ATOM 0 HH21 ARG A 63 -12.114 3.281 7.363 1.00 0.00 H new ATOM 0 HH22 ARG A 63 -12.073 5.047 7.349 1.00 0.00 H new ATOM 956 N GLN A 64 -13.088 -1.157 0.657 1.00 0.00 N ATOM 957 CA GLN A 64 -14.261 -1.849 0.136 1.00 0.00 C ATOM 958 C GLN A 64 -13.926 -3.262 -0.337 1.00 0.00 C ATOM 959 O GLN A 64 -14.628 -4.217 -0.006 1.00 0.00 O ATOM 960 CB GLN A 64 -14.868 -1.050 -1.014 1.00 0.00 C ATOM 961 CG GLN A 64 -16.015 -0.154 -0.584 1.00 0.00 C ATOM 962 CD GLN A 64 -15.549 1.209 -0.112 1.00 0.00 C ATOM 963 OE1 GLN A 64 -14.816 1.320 0.872 1.00 0.00 O ATOM 964 NE2 GLN A 64 -15.973 2.255 -0.810 1.00 0.00 N ATOM 0 H GLN A 64 -12.826 -0.325 0.128 1.00 0.00 H new ATOM 0 HA GLN A 64 -14.982 -1.933 0.949 1.00 0.00 H new ATOM 0 HB2 GLN A 64 -14.091 -0.438 -1.472 1.00 0.00 H new ATOM 0 HB3 GLN A 64 -15.223 -1.740 -1.779 1.00 0.00 H new ATOM 0 HG2 GLN A 64 -16.705 -0.028 -1.419 1.00 0.00 H new ATOM 0 HG3 GLN A 64 -16.570 -0.641 0.218 1.00 0.00 H new ATOM 0 HE21 GLN A 64 -16.579 2.117 -1.619 1.00 0.00 H new ATOM 0 HE22 GLN A 64 -15.693 3.197 -0.538 1.00 0.00 H new ATOM 973 N GLU A 65 -12.867 -3.389 -1.134 1.00 0.00 N ATOM 974 CA GLU A 65 -12.478 -4.685 -1.684 1.00 0.00 C ATOM 975 C GLU A 65 -11.949 -5.615 -0.593 1.00 0.00 C ATOM 976 O GLU A 65 -12.262 -6.805 -0.576 1.00 0.00 O ATOM 977 CB GLU A 65 -11.430 -4.507 -2.792 1.00 0.00 C ATOM 978 CG GLU A 65 -10.021 -4.256 -2.281 1.00 0.00 C ATOM 979 CD GLU A 65 -9.021 -4.053 -3.402 1.00 0.00 C ATOM 980 OE1 GLU A 65 -8.976 -4.900 -4.318 1.00 0.00 O ATOM 981 OE2 GLU A 65 -8.281 -3.047 -3.363 1.00 0.00 O ATOM 0 H GLU A 65 -12.265 -2.614 -1.412 1.00 0.00 H new ATOM 0 HA GLU A 65 -13.367 -5.145 -2.114 1.00 0.00 H new ATOM 0 HB2 GLU A 65 -11.424 -5.399 -3.418 1.00 0.00 H new ATOM 0 HB3 GLU A 65 -11.728 -3.673 -3.428 1.00 0.00 H new ATOM 0 HG2 GLU A 65 -10.023 -3.376 -1.638 1.00 0.00 H new ATOM 0 HG3 GLU A 65 -9.706 -5.099 -1.666 1.00 0.00 H new ATOM 988 N MET A 66 -11.147 -5.068 0.312 1.00 0.00 N ATOM 989 CA MET A 66 -10.583 -5.855 1.402 1.00 0.00 C ATOM 990 C MET A 66 -11.689 -6.413 2.292 1.00 0.00 C ATOM 991 O MET A 66 -11.544 -7.482 2.887 1.00 0.00 O ATOM 992 CB MET A 66 -9.626 -4.999 2.234 1.00 0.00 C ATOM 993 CG MET A 66 -8.164 -5.166 1.850 1.00 0.00 C ATOM 994 SD MET A 66 -7.594 -6.869 2.009 1.00 0.00 S ATOM 995 CE MET A 66 -6.118 -6.640 2.997 1.00 0.00 C ATOM 0 H MET A 66 -10.873 -4.086 0.313 1.00 0.00 H new ATOM 0 HA MET A 66 -10.030 -6.689 0.970 1.00 0.00 H new ATOM 0 HB2 MET A 66 -9.903 -3.950 2.126 1.00 0.00 H new ATOM 0 HB3 MET A 66 -9.747 -5.254 3.287 1.00 0.00 H new ATOM 0 HG2 MET A 66 -8.022 -4.834 0.821 1.00 0.00 H new ATOM 0 HG3 MET A 66 -7.551 -4.522 2.480 1.00 0.00 H new ATOM 0 HE1 MET A 66 -5.301 -7.221 2.570 1.00 0.00 H new ATOM 0 HE2 MET A 66 -5.847 -5.584 3.007 1.00 0.00 H new ATOM 0 HE3 MET A 66 -6.307 -6.975 4.017 1.00 0.00 H new ATOM 1200 N VAL A 82 -3.541 -8.502 -2.787 1.00 0.00 N ATOM 1201 CA VAL A 82 -2.196 -8.455 -2.225 1.00 0.00 C ATOM 1202 C VAL A 82 -1.172 -8.972 -3.225 1.00 0.00 C ATOM 1203 O VAL A 82 0.001 -8.602 -3.174 1.00 0.00 O ATOM 1204 CB VAL A 82 -2.092 -9.282 -0.932 1.00 0.00 C ATOM 1205 CG1 VAL A 82 -0.729 -9.090 -0.286 1.00 0.00 C ATOM 1206 CG2 VAL A 82 -3.207 -8.911 0.033 1.00 0.00 C ATOM 0 HA VAL A 82 -1.987 -7.411 -1.993 1.00 0.00 H new ATOM 0 HB VAL A 82 -2.203 -10.336 -1.186 1.00 0.00 H new ATOM 0 HG11 VAL A 82 -0.673 -9.682 0.627 1.00 0.00 H new ATOM 0 HG12 VAL A 82 0.050 -9.413 -0.977 1.00 0.00 H new ATOM 0 HG13 VAL A 82 -0.586 -8.037 -0.045 1.00 0.00 H new ATOM 0 HG21 VAL A 82 -3.116 -9.507 0.941 1.00 0.00 H new ATOM 0 HG22 VAL A 82 -3.133 -7.853 0.284 1.00 0.00 H new ATOM 0 HG23 VAL A 82 -4.172 -9.107 -0.434 1.00 0.00 H new ATOM 1216 N GLY A 83 -1.624 -9.820 -4.141 1.00 0.00 N ATOM 1217 CA GLY A 83 -0.732 -10.360 -5.146 1.00 0.00 C ATOM 1218 C GLY A 83 -0.280 -9.301 -6.130 1.00 0.00 C ATOM 1219 O GLY A 83 0.879 -9.281 -6.544 1.00 0.00 O ATOM 0 H GLY A 83 -2.590 -10.142 -4.205 1.00 0.00 H new ATOM 0 HA2 GLY A 83 0.139 -10.799 -4.660 1.00 0.00 H new ATOM 0 HA3 GLY A 83 -1.235 -11.164 -5.684 1.00 0.00 H new ATOM 1223 N ALA A 84 -1.198 -8.413 -6.500 1.00 0.00 N ATOM 1224 CA ALA A 84 -0.880 -7.325 -7.417 1.00 0.00 C ATOM 1225 C ALA A 84 0.115 -6.360 -6.780 1.00 0.00 C ATOM 1226 O ALA A 84 1.134 -6.015 -7.378 1.00 0.00 O ATOM 1227 CB ALA A 84 -2.147 -6.592 -7.830 1.00 0.00 C ATOM 0 H ALA A 84 -2.166 -8.426 -6.179 1.00 0.00 H new ATOM 0 HA ALA A 84 -0.420 -7.749 -8.310 1.00 0.00 H new ATOM 0 HB1 ALA A 84 -1.892 -5.783 -8.514 1.00 0.00 H new ATOM 0 HB2 ALA A 84 -2.824 -7.287 -8.326 1.00 0.00 H new ATOM 0 HB3 ALA A 84 -2.634 -6.180 -6.946 1.00 0.00 H new ATOM 1233 N LEU A 85 -0.187 -5.937 -5.556 1.00 0.00 N ATOM 1234 CA LEU A 85 0.683 -5.028 -4.821 1.00 0.00 C ATOM 1235 C LEU A 85 2.087 -5.608 -4.706 1.00 0.00 C ATOM 1236 O LEU A 85 3.077 -4.915 -4.936 1.00 0.00 O ATOM 1237 CB LEU A 85 0.113 -4.762 -3.426 1.00 0.00 C ATOM 1238 CG LEU A 85 1.056 -4.033 -2.466 1.00 0.00 C ATOM 1239 CD1 LEU A 85 1.538 -2.727 -3.079 1.00 0.00 C ATOM 1240 CD2 LEU A 85 0.365 -3.777 -1.135 1.00 0.00 C ATOM 0 H LEU A 85 -1.030 -6.211 -5.052 1.00 0.00 H new ATOM 0 HA LEU A 85 0.737 -4.087 -5.368 1.00 0.00 H new ATOM 0 HB2 LEU A 85 -0.800 -4.175 -3.530 1.00 0.00 H new ATOM 0 HB3 LEU A 85 -0.170 -5.715 -2.979 1.00 0.00 H new ATOM 0 HG LEU A 85 1.924 -4.667 -2.287 1.00 0.00 H new ATOM 0 HD11 LEU A 85 2.207 -2.223 -2.382 1.00 0.00 H new ATOM 0 HD12 LEU A 85 2.071 -2.935 -4.007 1.00 0.00 H new ATOM 0 HD13 LEU A 85 0.682 -2.085 -3.288 1.00 0.00 H new ATOM 0 HD21 LEU A 85 1.049 -3.258 -0.464 1.00 0.00 H new ATOM 0 HD22 LEU A 85 -0.520 -3.162 -1.297 1.00 0.00 H new ATOM 0 HD23 LEU A 85 0.071 -4.727 -0.689 1.00 0.00 H new ATOM 1252 N MET A 86 2.165 -6.890 -4.359 1.00 0.00 N ATOM 1253 CA MET A 86 3.449 -7.567 -4.238 1.00 0.00 C ATOM 1254 C MET A 86 4.258 -7.389 -5.515 1.00 0.00 C ATOM 1255 O MET A 86 5.469 -7.168 -5.473 1.00 0.00 O ATOM 1256 CB MET A 86 3.243 -9.054 -3.947 1.00 0.00 C ATOM 1257 CG MET A 86 3.056 -9.362 -2.470 1.00 0.00 C ATOM 1258 SD MET A 86 3.633 -11.011 -2.024 1.00 0.00 S ATOM 1259 CE MET A 86 2.241 -12.009 -2.547 1.00 0.00 C ATOM 0 H MET A 86 1.356 -7.478 -4.158 1.00 0.00 H new ATOM 0 HA MET A 86 3.999 -7.124 -3.408 1.00 0.00 H new ATOM 0 HB2 MET A 86 2.370 -9.406 -4.497 1.00 0.00 H new ATOM 0 HB3 MET A 86 4.102 -9.612 -4.321 1.00 0.00 H new ATOM 0 HG2 MET A 86 3.593 -8.621 -1.878 1.00 0.00 H new ATOM 0 HG3 MET A 86 2.000 -9.270 -2.215 1.00 0.00 H new ATOM 0 HE1 MET A 86 2.446 -13.059 -2.337 1.00 0.00 H new ATOM 0 HE2 MET A 86 1.347 -11.699 -2.006 1.00 0.00 H new ATOM 0 HE3 MET A 86 2.081 -11.878 -3.617 1.00 0.00 H new ATOM 1269 N HIS A 87 3.573 -7.461 -6.652 1.00 0.00 N ATOM 1270 CA HIS A 87 4.216 -7.265 -7.943 1.00 0.00 C ATOM 1271 C HIS A 87 4.773 -5.852 -8.039 1.00 0.00 C ATOM 1272 O HIS A 87 5.888 -5.642 -8.515 1.00 0.00 O ATOM 1273 CB HIS A 87 3.219 -7.511 -9.075 1.00 0.00 C ATOM 1274 CG HIS A 87 3.828 -8.156 -10.280 1.00 0.00 C ATOM 1275 ND1 HIS A 87 5.114 -7.896 -10.705 1.00 0.00 N ATOM 1276 CD2 HIS A 87 3.318 -9.055 -11.158 1.00 0.00 C ATOM 1277 CE1 HIS A 87 5.370 -8.606 -11.790 1.00 0.00 C ATOM 1278 NE2 HIS A 87 4.297 -9.317 -12.084 1.00 0.00 N ATOM 0 H HIS A 87 2.573 -7.654 -6.704 1.00 0.00 H new ATOM 0 HA HIS A 87 5.036 -7.977 -8.037 1.00 0.00 H new ATOM 0 HB2 HIS A 87 2.411 -8.142 -8.705 1.00 0.00 H new ATOM 0 HB3 HIS A 87 2.773 -6.561 -9.368 1.00 0.00 H new ATOM 0 HD1 HIS A 87 5.766 -7.255 -10.252 1.00 0.00 H new ATOM 0 HD2 HIS A 87 2.327 -9.484 -11.133 1.00 0.00 H new ATOM 0 HE1 HIS A 87 6.298 -8.605 -12.342 1.00 0.00 H new ATOM 1287 N VAL A 88 3.991 -4.888 -7.563 1.00 0.00 N ATOM 1288 CA VAL A 88 4.412 -3.495 -7.563 1.00 0.00 C ATOM 1289 C VAL A 88 5.716 -3.332 -6.792 1.00 0.00 C ATOM 1290 O VAL A 88 6.572 -2.529 -7.158 1.00 0.00 O ATOM 1291 CB VAL A 88 3.336 -2.585 -6.939 1.00 0.00 C ATOM 1292 CG1 VAL A 88 3.794 -1.135 -6.940 1.00 0.00 C ATOM 1293 CG2 VAL A 88 2.016 -2.735 -7.679 1.00 0.00 C ATOM 0 H VAL A 88 3.062 -5.048 -7.173 1.00 0.00 H new ATOM 0 HA VAL A 88 4.562 -3.199 -8.601 1.00 0.00 H new ATOM 0 HB VAL A 88 3.184 -2.892 -5.904 1.00 0.00 H new ATOM 0 HG11 VAL A 88 3.020 -0.509 -6.495 1.00 0.00 H new ATOM 0 HG12 VAL A 88 4.713 -1.043 -6.361 1.00 0.00 H new ATOM 0 HG13 VAL A 88 3.978 -0.812 -7.965 1.00 0.00 H new ATOM 0 HG21 VAL A 88 1.268 -2.085 -7.225 1.00 0.00 H new ATOM 0 HG22 VAL A 88 2.151 -2.457 -8.724 1.00 0.00 H new ATOM 0 HG23 VAL A 88 1.681 -3.771 -7.619 1.00 0.00 H new ATOM 1303 N MET A 89 5.856 -4.103 -5.718 1.00 0.00 N ATOM 1304 CA MET A 89 7.064 -4.068 -4.903 1.00 0.00 C ATOM 1305 C MET A 89 8.265 -4.569 -5.698 1.00 0.00 C ATOM 1306 O MET A 89 9.406 -4.192 -5.427 1.00 0.00 O ATOM 1307 CB MET A 89 6.880 -4.918 -3.643 1.00 0.00 C ATOM 1308 CG MET A 89 6.094 -4.218 -2.547 1.00 0.00 C ATOM 1309 SD MET A 89 7.099 -3.052 -1.609 1.00 0.00 S ATOM 1310 CE MET A 89 6.259 -1.513 -1.973 1.00 0.00 C ATOM 0 H MET A 89 5.147 -4.760 -5.392 1.00 0.00 H new ATOM 0 HA MET A 89 7.248 -3.034 -4.610 1.00 0.00 H new ATOM 0 HB2 MET A 89 6.370 -5.843 -3.910 1.00 0.00 H new ATOM 0 HB3 MET A 89 7.860 -5.195 -3.255 1.00 0.00 H new ATOM 0 HG2 MET A 89 5.250 -3.690 -2.991 1.00 0.00 H new ATOM 0 HG3 MET A 89 5.681 -4.964 -1.868 1.00 0.00 H new ATOM 0 HE1 MET A 89 6.888 -0.898 -2.617 1.00 0.00 H new ATOM 0 HE2 MET A 89 5.317 -1.724 -2.480 1.00 0.00 H new ATOM 0 HE3 MET A 89 6.059 -0.979 -1.044 1.00 0.00 H new