USER MOD reduce.3.24.130724 H: found=0, std=0, add=352, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 351 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 18 HIS :FLIP no HD1:sc= -46.3! C(o=-55!,f=-48!) USER MOD Set 1.2: A 37 CYS SG : rot 180:sc= -2.12! USER MOD Single : A 14 THR OG1 : rot 173:sc= -2! USER MOD Single : A 17 ASN : amide:sc= -0.268 K(o=-0.27,f=-2.5!) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 MET CE :methyl 172:sc= -1.81 (180deg=-2.41!) USER MOD Single : A 50 SER OG : rot 180:sc= 0 USER MOD Single : A 54 THR OG1 : rot 180:sc= 0 USER MOD Single : A 56 SER OG : rot 180:sc= 0 USER MOD Single : A 57 ASN : amide:sc= 0 X(o=0,f=0.44) USER MOD Single : A 59 LYS NZ :NH3+ -124:sc=-0.000457 (180deg=-1.48!) USER MOD ----------------------------------------------------------------- ATOM 144 N ARG A 12 -4.197 -2.749 0.345 1.00 0.00 N ATOM 145 CA ARG A 12 -4.710 -3.600 -0.723 1.00 0.00 C ATOM 146 C ARG A 12 -5.603 -4.701 -0.154 1.00 0.00 C ATOM 147 O ARG A 12 -5.670 -5.798 -0.701 1.00 0.00 O ATOM 148 CB ARG A 12 -3.567 -4.222 -1.544 1.00 0.00 C ATOM 149 CG ARG A 12 -2.165 -3.799 -1.118 1.00 0.00 C ATOM 150 CD ARG A 12 -1.941 -2.292 -1.227 1.00 0.00 C ATOM 151 NE ARG A 12 -2.722 -1.675 -2.299 1.00 0.00 N ATOM 152 CZ ARG A 12 -2.960 -0.366 -2.380 1.00 0.00 C ATOM 153 NH1 ARG A 12 -2.483 0.460 -1.458 1.00 0.00 N ATOM 154 NH2 ARG A 12 -3.673 0.117 -3.388 1.00 0.00 N ATOM 0 HA ARG A 12 -5.303 -2.970 -1.387 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -3.639 -5.307 -1.476 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -3.707 -3.958 -2.592 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -1.993 -4.113 -0.089 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -1.431 -4.316 -1.736 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -2.201 -1.822 -0.279 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -0.882 -2.099 -1.399 1.00 0.00 H new ATOM 0 HE ARG A 12 -3.106 -2.280 -3.025 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -1.931 0.094 -0.682 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -2.668 1.461 -1.525 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -4.039 -0.513 -4.102 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -3.855 1.119 -3.450 1.00 0.00 H new ATOM 168 N VAL A 13 -6.284 -4.389 0.948 1.00 0.00 N ATOM 169 CA VAL A 13 -7.184 -5.331 1.618 1.00 0.00 C ATOM 170 C VAL A 13 -6.425 -6.537 2.194 1.00 0.00 C ATOM 171 O VAL A 13 -6.474 -6.782 3.398 1.00 0.00 O ATOM 172 CB VAL A 13 -8.361 -5.777 0.692 1.00 0.00 C ATOM 173 CG1 VAL A 13 -8.669 -4.697 -0.335 1.00 0.00 C ATOM 174 CG2 VAL A 13 -8.104 -7.108 -0.008 1.00 0.00 C ATOM 0 H VAL A 13 -6.228 -3.477 1.402 1.00 0.00 H new ATOM 0 HA VAL A 13 -7.627 -4.798 2.460 1.00 0.00 H new ATOM 0 HB VAL A 13 -9.224 -5.924 1.341 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -9.491 -5.024 -0.972 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -8.951 -3.777 0.178 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -7.786 -4.515 -0.948 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -8.959 -7.360 -0.635 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -7.211 -7.027 -0.627 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -7.958 -7.889 0.738 1.00 0.00 H new ATOM 184 N THR A 14 -5.719 -7.277 1.341 1.00 0.00 N ATOM 185 CA THR A 14 -4.948 -8.440 1.776 1.00 0.00 C ATOM 186 C THR A 14 -4.276 -9.098 0.575 1.00 0.00 C ATOM 187 O THR A 14 -4.342 -8.577 -0.539 1.00 0.00 O ATOM 188 CB THR A 14 -5.839 -9.448 2.510 1.00 0.00 C ATOM 189 OG1 THR A 14 -7.197 -9.279 2.153 1.00 0.00 O ATOM 190 CG2 THR A 14 -5.746 -9.340 4.017 1.00 0.00 C ATOM 0 H THR A 14 -5.665 -7.090 0.340 1.00 0.00 H new ATOM 0 HA THR A 14 -4.180 -8.103 2.472 1.00 0.00 H new ATOM 0 HB THR A 14 -5.472 -10.428 2.205 1.00 0.00 H new ATOM 0 HG1 THR A 14 -7.730 -10.005 2.540 1.00 0.00 H new ATOM 0 HG21 THR A 14 -6.401 -10.081 4.476 1.00 0.00 H new ATOM 0 HG22 THR A 14 -4.718 -9.520 4.332 1.00 0.00 H new ATOM 0 HG23 THR A 14 -6.052 -8.342 4.330 1.00 0.00 H new ATOM 198 N CYS A 15 -3.597 -10.220 0.801 1.00 0.00 N ATOM 199 CA CYS A 15 -2.888 -10.893 -0.280 1.00 0.00 C ATOM 200 C CYS A 15 -3.804 -11.673 -1.213 1.00 0.00 C ATOM 201 O CYS A 15 -4.652 -12.446 -0.770 1.00 0.00 O ATOM 202 CB CYS A 15 -1.801 -11.811 0.254 1.00 0.00 C ATOM 203 SG CYS A 15 -0.287 -11.730 -0.759 1.00 0.00 S ATOM 0 H CYS A 15 -3.524 -10.676 1.710 1.00 0.00 H new ATOM 0 HA CYS A 15 -2.433 -10.094 -0.866 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.565 -11.536 1.282 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -2.170 -12.837 0.275 1.00 0.00 H new ATOM 208 N PRO A 16 -3.616 -11.495 -2.543 1.00 0.00 N ATOM 209 CA PRO A 16 -4.403 -12.203 -3.551 1.00 0.00 C ATOM 210 C PRO A 16 -4.199 -13.704 -3.442 1.00 0.00 C ATOM 211 O PRO A 16 -5.066 -14.488 -3.826 1.00 0.00 O ATOM 212 CB PRO A 16 -3.865 -11.677 -4.887 1.00 0.00 C ATOM 213 CG PRO A 16 -2.521 -11.121 -4.570 1.00 0.00 C ATOM 214 CD PRO A 16 -2.608 -10.611 -3.160 1.00 0.00 C ATOM 0 HA PRO A 16 -5.474 -12.035 -3.436 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -3.797 -12.475 -5.627 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -4.521 -10.912 -5.303 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -1.750 -11.886 -4.662 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -2.258 -10.319 -5.260 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -1.648 -10.676 -2.648 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -2.916 -9.566 -3.128 1.00 0.00 H new ATOM 222 N ASN A 17 -3.058 -14.103 -2.876 1.00 0.00 N ATOM 223 CA ASN A 17 -2.762 -15.509 -2.671 1.00 0.00 C ATOM 224 C ASN A 17 -3.156 -15.878 -1.254 1.00 0.00 C ATOM 225 O ASN A 17 -3.700 -16.955 -1.007 1.00 0.00 O ATOM 226 CB ASN A 17 -1.280 -15.802 -2.916 1.00 0.00 C ATOM 227 CG ASN A 17 -1.068 -17.080 -3.704 1.00 0.00 C ATOM 228 OD1 ASN A 17 -2.015 -17.814 -3.987 1.00 0.00 O ATOM 229 ND2 ASN A 17 0.180 -17.356 -4.064 1.00 0.00 N ATOM 0 H ASN A 17 -2.329 -13.467 -2.554 1.00 0.00 H new ATOM 0 HA ASN A 17 -3.329 -16.109 -3.383 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -0.831 -14.967 -3.454 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -0.764 -15.878 -1.959 1.00 0.00 H new ATOM 0 HD21 ASN A 17 0.382 -18.203 -4.595 1.00 0.00 H new ATOM 0 HD22 ASN A 17 0.937 -16.721 -3.809 1.00 0.00 H new ATOM 236 N HIS A 18 -2.908 -14.968 -0.330 1.00 0.00 N ATOM 237 CA HIS A 18 -3.269 -15.183 1.060 1.00 0.00 C ATOM 238 C HIS A 18 -4.100 -14.024 1.589 1.00 0.00 C ATOM 239 O HIS A 18 -3.564 -13.079 2.167 1.00 0.00 O ATOM 240 CB HIS A 18 -2.050 -15.370 1.943 1.00 0.00 C ATOM 241 CG HIS A 18 -0.801 -14.823 1.400 1.00 0.00 C ATOM 242 ND1 HIS A 18 0.092 -14.054 2.027 1.00 0.00 N flip ATOM 243 CD2 HIS A 18 -0.440 -14.924 0.098 1.00 0.00 C flip ATOM 244 CE1 HIS A 18 1.007 -13.669 1.103 1.00 0.00 C flip ATOM 245 NE2 HIS A 18 0.644 -14.214 -0.046 1.00 0.00 N flip ATOM 0 H HIS A 18 -2.458 -14.072 -0.517 1.00 0.00 H new ATOM 0 HA HIS A 18 -3.858 -16.099 1.092 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -2.244 -14.903 2.908 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -1.913 -16.436 2.126 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -0.951 -15.484 -0.671 1.00 0.00 H new ATOM 0 HE1 HIS A 18 1.867 -13.038 1.273 1.00 0.00 H new ATOM 0 HE2 HIS A 18 1.145 -14.095 -0.927 1.00 0.00 H new ATOM 253 N PRO A 19 -5.430 -14.095 1.429 1.00 0.00 N ATOM 254 CA PRO A 19 -6.332 -13.057 1.924 1.00 0.00 C ATOM 255 C PRO A 19 -6.209 -12.891 3.436 1.00 0.00 C ATOM 256 O PRO A 19 -6.718 -11.928 4.009 1.00 0.00 O ATOM 257 CB PRO A 19 -7.728 -13.568 1.548 1.00 0.00 C ATOM 258 CG PRO A 19 -7.553 -15.031 1.315 1.00 0.00 C ATOM 259 CD PRO A 19 -6.159 -15.198 0.783 1.00 0.00 C ATOM 0 HA PRO A 19 -6.109 -12.079 1.498 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -8.446 -13.378 2.346 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -8.104 -13.068 0.655 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -7.688 -15.593 2.239 1.00 0.00 H new ATOM 0 HG3 PRO A 19 -8.290 -15.404 0.604 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -5.739 -16.169 1.046 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -6.129 -15.121 -0.304 1.00 0.00 H new ATOM 267 N ASP A 20 -5.514 -13.831 4.073 1.00 0.00 N ATOM 268 CA ASP A 20 -5.307 -13.784 5.509 1.00 0.00 C ATOM 269 C ASP A 20 -4.047 -12.988 5.839 1.00 0.00 C ATOM 270 O ASP A 20 -4.068 -12.118 6.708 1.00 0.00 O ATOM 271 CB ASP A 20 -5.200 -15.201 6.081 1.00 0.00 C ATOM 272 CG ASP A 20 -6.317 -15.512 7.058 1.00 0.00 C ATOM 273 OD1 ASP A 20 -7.432 -14.979 6.876 1.00 0.00 O ATOM 274 OD2 ASP A 20 -6.078 -16.289 8.007 1.00 0.00 O ATOM 0 H ASP A 20 -5.086 -14.634 3.612 1.00 0.00 H new ATOM 0 HA ASP A 20 -6.164 -13.288 5.964 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -5.223 -15.923 5.265 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -4.239 -15.317 6.582 1.00 0.00 H new ATOM 279 N ALA A 21 -2.948 -13.290 5.144 1.00 0.00 N ATOM 280 CA ALA A 21 -1.691 -12.588 5.389 1.00 0.00 C ATOM 281 C ALA A 21 -1.672 -11.231 4.732 1.00 0.00 C ATOM 282 O ALA A 21 -1.569 -11.073 3.514 1.00 0.00 O ATOM 283 CB ALA A 21 -0.486 -13.427 5.005 1.00 0.00 C ATOM 0 H ALA A 21 -2.904 -14.005 4.418 1.00 0.00 H new ATOM 0 HA ALA A 21 -1.623 -12.420 6.464 1.00 0.00 H new ATOM 0 HB1 ALA A 21 0.427 -12.865 5.204 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -0.481 -14.346 5.590 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -0.537 -13.673 3.944 1.00 0.00 H new ATOM 289 N ILE A 22 -1.841 -10.281 5.621 1.00 0.00 N ATOM 290 CA ILE A 22 -1.924 -8.883 5.305 1.00 0.00 C ATOM 291 C ILE A 22 -0.584 -8.256 4.877 1.00 0.00 C ATOM 292 O ILE A 22 0.232 -7.871 5.711 1.00 0.00 O ATOM 293 CB ILE A 22 -2.527 -8.123 6.501 1.00 0.00 C ATOM 294 CG1 ILE A 22 -1.544 -7.990 7.673 1.00 0.00 C ATOM 295 CG2 ILE A 22 -3.813 -8.798 6.963 1.00 0.00 C ATOM 296 CD1 ILE A 22 -0.963 -9.305 8.147 1.00 0.00 C ATOM 0 H ILE A 22 -1.927 -10.472 6.619 1.00 0.00 H new ATOM 0 HA ILE A 22 -2.574 -8.794 4.434 1.00 0.00 H new ATOM 0 HB ILE A 22 -2.750 -7.113 6.157 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -0.728 -7.331 7.375 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -2.054 -7.509 8.508 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -4.228 -8.250 7.809 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -4.534 -8.805 6.146 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -3.598 -9.823 7.265 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -0.279 -9.123 8.976 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -1.769 -9.960 8.478 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -0.422 -9.780 7.328 1.00 0.00 H new ATOM 308 N LEU A 23 -0.385 -8.142 3.554 1.00 0.00 N ATOM 309 CA LEU A 23 0.826 -7.538 2.988 1.00 0.00 C ATOM 310 C LEU A 23 1.321 -6.405 3.879 1.00 0.00 C ATOM 311 O LEU A 23 0.524 -5.609 4.356 1.00 0.00 O ATOM 312 CB LEU A 23 0.517 -6.951 1.607 1.00 0.00 C ATOM 313 CG LEU A 23 0.724 -7.884 0.418 1.00 0.00 C ATOM 314 CD1 LEU A 23 -0.576 -8.578 0.055 1.00 0.00 C ATOM 315 CD2 LEU A 23 1.262 -7.107 -0.770 1.00 0.00 C ATOM 0 H LEU A 23 -1.054 -8.464 2.854 1.00 0.00 H new ATOM 0 HA LEU A 23 1.588 -8.314 2.913 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -0.520 -6.614 1.602 1.00 0.00 H new ATOM 0 HB3 LEU A 23 1.140 -6.068 1.463 1.00 0.00 H new ATOM 0 HG LEU A 23 1.453 -8.645 0.695 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -0.410 -9.240 -0.795 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -0.927 -9.162 0.906 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -1.326 -7.832 -0.207 1.00 0.00 H new ATOM 0 HD21 LEU A 23 1.406 -7.784 -1.612 1.00 0.00 H new ATOM 0 HD22 LEU A 23 0.552 -6.328 -1.047 1.00 0.00 H new ATOM 0 HD23 LEU A 23 2.216 -6.651 -0.505 1.00 0.00 H new ATOM 327 N VAL A 24 2.617 -6.288 4.095 1.00 0.00 N ATOM 328 CA VAL A 24 3.101 -5.196 4.920 1.00 0.00 C ATOM 329 C VAL A 24 3.561 -4.072 4.066 1.00 0.00 C ATOM 330 O VAL A 24 4.145 -4.266 3.002 1.00 0.00 O ATOM 331 CB VAL A 24 4.228 -5.595 5.854 1.00 0.00 C ATOM 332 CG1 VAL A 24 4.455 -4.520 6.907 1.00 0.00 C ATOM 333 CG2 VAL A 24 3.893 -6.923 6.494 1.00 0.00 C ATOM 0 H VAL A 24 3.334 -6.912 3.725 1.00 0.00 H new ATOM 0 HA VAL A 24 2.257 -4.893 5.540 1.00 0.00 H new ATOM 0 HB VAL A 24 5.153 -5.698 5.287 1.00 0.00 H new ATOM 0 HG11 VAL A 24 5.267 -4.824 7.568 1.00 0.00 H new ATOM 0 HG12 VAL A 24 4.717 -3.581 6.418 1.00 0.00 H new ATOM 0 HG13 VAL A 24 3.544 -4.384 7.490 1.00 0.00 H new ATOM 0 HG21 VAL A 24 4.699 -7.216 7.167 1.00 0.00 H new ATOM 0 HG22 VAL A 24 2.965 -6.831 7.058 1.00 0.00 H new ATOM 0 HG23 VAL A 24 3.774 -7.680 5.719 1.00 0.00 H new ATOM 343 N GLU A 25 3.284 -2.900 4.543 1.00 0.00 N ATOM 344 CA GLU A 25 3.649 -1.712 3.834 1.00 0.00 C ATOM 345 C GLU A 25 5.111 -1.452 3.955 1.00 0.00 C ATOM 346 O GLU A 25 5.537 -0.696 4.808 1.00 0.00 O ATOM 347 CB GLU A 25 2.853 -0.512 4.360 1.00 0.00 C ATOM 348 CG GLU A 25 1.896 0.078 3.337 1.00 0.00 C ATOM 349 CD GLU A 25 1.926 1.595 3.318 1.00 0.00 C ATOM 350 OE1 GLU A 25 3.034 2.166 3.247 1.00 0.00 O ATOM 351 OE2 GLU A 25 0.840 2.210 3.374 1.00 0.00 O ATOM 0 H GLU A 25 2.802 -2.738 5.428 1.00 0.00 H new ATOM 0 HA GLU A 25 3.412 -1.857 2.780 1.00 0.00 H new ATOM 0 HB2 GLU A 25 2.287 -0.819 5.240 1.00 0.00 H new ATOM 0 HB3 GLU A 25 3.549 0.262 4.683 1.00 0.00 H new ATOM 0 HG2 GLU A 25 2.151 -0.299 2.347 1.00 0.00 H new ATOM 0 HG3 GLU A 25 0.883 -0.259 3.556 1.00 0.00 H new ATOM 358 N ASP A 26 5.883 -2.120 3.132 1.00 0.00 N ATOM 359 CA ASP A 26 7.314 -1.958 3.159 1.00 0.00 C ATOM 360 C ASP A 26 8.009 -3.015 2.337 1.00 0.00 C ATOM 361 O ASP A 26 8.446 -4.010 2.878 1.00 0.00 O ATOM 362 CB ASP A 26 7.827 -2.002 4.586 1.00 0.00 C ATOM 363 CG ASP A 26 8.258 -0.640 5.084 1.00 0.00 C ATOM 364 OD1 ASP A 26 8.869 0.113 4.297 1.00 0.00 O ATOM 365 OD2 ASP A 26 7.983 -0.324 6.259 1.00 0.00 O ATOM 0 H ASP A 26 5.542 -2.782 2.435 1.00 0.00 H new ATOM 0 HA ASP A 26 7.539 -0.985 2.723 1.00 0.00 H new ATOM 0 HB2 ASP A 26 7.047 -2.395 5.238 1.00 0.00 H new ATOM 0 HB3 ASP A 26 8.669 -2.691 4.646 1.00 0.00 H new ATOM 370 N TYR A 27 8.053 -2.803 1.028 1.00 0.00 N ATOM 371 CA TYR A 27 8.681 -3.738 0.106 1.00 0.00 C ATOM 372 C TYR A 27 10.019 -3.196 -0.359 1.00 0.00 C ATOM 373 O TYR A 27 10.067 -2.198 -1.078 1.00 0.00 O ATOM 374 CB TYR A 27 7.797 -3.987 -1.123 1.00 0.00 C ATOM 375 CG TYR A 27 8.513 -3.771 -2.446 1.00 0.00 C ATOM 376 CD1 TYR A 27 9.369 -4.739 -2.962 1.00 0.00 C ATOM 377 CD2 TYR A 27 8.350 -2.594 -3.167 1.00 0.00 C ATOM 378 CE1 TYR A 27 10.031 -4.542 -4.159 1.00 0.00 C ATOM 379 CE2 TYR A 27 9.011 -2.390 -4.364 1.00 0.00 C ATOM 380 CZ TYR A 27 9.849 -3.366 -4.855 1.00 0.00 C ATOM 381 OH TYR A 27 10.511 -3.165 -6.045 1.00 0.00 O ATOM 0 H TYR A 27 7.655 -1.979 0.577 1.00 0.00 H new ATOM 0 HA TYR A 27 8.822 -4.679 0.639 1.00 0.00 H new ATOM 0 HB2 TYR A 27 7.420 -5.009 -1.087 1.00 0.00 H new ATOM 0 HB3 TYR A 27 6.931 -3.326 -1.077 1.00 0.00 H new ATOM 0 HD1 TYR A 27 9.519 -5.660 -2.418 1.00 0.00 H new ATOM 0 HD2 TYR A 27 7.695 -1.825 -2.785 1.00 0.00 H new ATOM 0 HE1 TYR A 27 10.688 -5.306 -4.548 1.00 0.00 H new ATOM 0 HE2 TYR A 27 8.871 -1.470 -4.911 1.00 0.00 H new ATOM 0 HH TYR A 27 10.272 -2.287 -6.408 1.00 0.00 H new ATOM 391 N ARG A 28 11.096 -3.877 0.021 1.00 0.00 N ATOM 392 CA ARG A 28 12.452 -3.495 -0.385 1.00 0.00 C ATOM 393 C ARG A 28 12.575 -2.003 -0.719 1.00 0.00 C ATOM 394 O ARG A 28 13.246 -1.630 -1.682 1.00 0.00 O ATOM 395 CB ARG A 28 12.855 -4.324 -1.604 1.00 0.00 C ATOM 396 CG ARG A 28 12.879 -5.822 -1.343 1.00 0.00 C ATOM 397 CD ARG A 28 13.862 -6.534 -2.259 1.00 0.00 C ATOM 398 NE ARG A 28 13.753 -6.076 -3.644 1.00 0.00 N ATOM 399 CZ ARG A 28 12.834 -6.512 -4.501 1.00 0.00 C ATOM 400 NH1 ARG A 28 11.945 -7.426 -4.128 1.00 0.00 N ATOM 401 NH2 ARG A 28 12.801 -6.034 -5.737 1.00 0.00 N ATOM 0 H ARG A 28 11.058 -4.705 0.616 1.00 0.00 H new ATOM 0 HA ARG A 28 13.115 -3.689 0.458 1.00 0.00 H new ATOM 0 HB2 ARG A 28 12.161 -4.117 -2.419 1.00 0.00 H new ATOM 0 HB3 ARG A 28 13.843 -4.006 -1.938 1.00 0.00 H new ATOM 0 HG2 ARG A 28 13.150 -6.007 -0.304 1.00 0.00 H new ATOM 0 HG3 ARG A 28 11.880 -6.234 -1.490 1.00 0.00 H new ATOM 0 HD2 ARG A 28 14.878 -6.366 -1.901 1.00 0.00 H new ATOM 0 HD3 ARG A 28 13.683 -7.608 -2.218 1.00 0.00 H new ATOM 0 HE ARG A 28 14.422 -5.380 -3.972 1.00 0.00 H new ATOM 0 HH11 ARG A 28 11.964 -7.798 -3.179 1.00 0.00 H new ATOM 0 HH12 ARG A 28 11.243 -7.755 -4.791 1.00 0.00 H new ATOM 0 HH21 ARG A 28 13.480 -5.332 -6.031 1.00 0.00 H new ATOM 0 HH22 ARG A 28 12.096 -6.368 -6.394 1.00 0.00 H new ATOM 415 N ALA A 29 11.917 -1.160 0.072 1.00 0.00 N ATOM 416 CA ALA A 29 11.942 0.284 -0.141 1.00 0.00 C ATOM 417 C ALA A 29 10.871 0.968 0.697 1.00 0.00 C ATOM 418 O ALA A 29 11.166 1.536 1.749 1.00 0.00 O ATOM 419 CB ALA A 29 11.747 0.621 -1.615 1.00 0.00 C ATOM 0 H ALA A 29 11.356 -1.455 0.872 1.00 0.00 H new ATOM 0 HA ALA A 29 12.920 0.651 0.171 1.00 0.00 H new ATOM 0 HB1 ALA A 29 11.770 1.703 -1.747 1.00 0.00 H new ATOM 0 HB2 ALA A 29 12.546 0.167 -2.201 1.00 0.00 H new ATOM 0 HB3 ALA A 29 10.785 0.234 -1.953 1.00 0.00 H new ATOM 425 N GLY A 30 9.622 0.902 0.238 1.00 0.00 N ATOM 426 CA GLY A 30 8.546 1.518 0.987 1.00 0.00 C ATOM 427 C GLY A 30 7.163 1.257 0.416 1.00 0.00 C ATOM 428 O GLY A 30 6.306 2.142 0.423 1.00 0.00 O ATOM 0 H GLY A 30 9.342 0.439 -0.627 1.00 0.00 H new ATOM 0 HA2 GLY A 30 8.578 1.154 2.014 1.00 0.00 H new ATOM 0 HA3 GLY A 30 8.714 2.594 1.025 1.00 0.00 H new ATOM 432 N ASP A 31 6.931 0.036 -0.041 1.00 0.00 N ATOM 433 CA ASP A 31 5.631 -0.358 -0.577 1.00 0.00 C ATOM 434 C ASP A 31 5.165 -1.642 0.100 1.00 0.00 C ATOM 435 O ASP A 31 5.864 -2.198 0.926 1.00 0.00 O ATOM 436 CB ASP A 31 5.685 -0.557 -2.097 1.00 0.00 C ATOM 437 CG ASP A 31 6.611 0.425 -2.788 1.00 0.00 C ATOM 438 OD1 ASP A 31 6.771 1.553 -2.274 1.00 0.00 O ATOM 439 OD2 ASP A 31 7.177 0.068 -3.842 1.00 0.00 O ATOM 0 H ASP A 31 7.630 -0.707 -0.052 1.00 0.00 H new ATOM 0 HA ASP A 31 4.923 0.445 -0.371 1.00 0.00 H new ATOM 0 HB2 ASP A 31 6.014 -1.573 -2.314 1.00 0.00 H new ATOM 0 HB3 ASP A 31 4.681 -0.453 -2.508 1.00 0.00 H new ATOM 444 N MET A 32 3.982 -2.106 -0.275 1.00 0.00 N ATOM 445 CA MET A 32 3.438 -3.332 0.301 1.00 0.00 C ATOM 446 C MET A 32 4.227 -4.558 -0.166 1.00 0.00 C ATOM 447 O MET A 32 4.813 -4.556 -1.243 1.00 0.00 O ATOM 448 CB MET A 32 1.957 -3.492 -0.035 1.00 0.00 C ATOM 449 CG MET A 32 1.052 -2.546 0.738 1.00 0.00 C ATOM 450 SD MET A 32 -0.202 -3.416 1.701 1.00 0.00 S ATOM 451 CE MET A 32 -0.476 -2.254 3.035 1.00 0.00 C ATOM 0 H MET A 32 3.383 -1.659 -0.969 1.00 0.00 H new ATOM 0 HA MET A 32 3.534 -3.255 1.384 1.00 0.00 H new ATOM 0 HB2 MET A 32 1.815 -3.326 -1.103 1.00 0.00 H new ATOM 0 HB3 MET A 32 1.655 -4.519 0.170 1.00 0.00 H new ATOM 0 HG2 MET A 32 1.658 -1.934 1.406 1.00 0.00 H new ATOM 0 HG3 MET A 32 0.562 -1.867 0.040 1.00 0.00 H new ATOM 0 HE1 MET A 32 -1.324 -2.583 3.635 1.00 0.00 H new ATOM 0 HE2 MET A 32 0.414 -2.203 3.662 1.00 0.00 H new ATOM 0 HE3 MET A 32 -0.685 -1.267 2.621 1.00 0.00 H new ATOM 461 N ILE A 33 4.251 -5.589 0.675 1.00 0.00 N ATOM 462 CA ILE A 33 4.961 -6.845 0.429 1.00 0.00 C ATOM 463 C ILE A 33 4.172 -7.934 1.130 1.00 0.00 C ATOM 464 O ILE A 33 3.744 -7.763 2.272 1.00 0.00 O ATOM 465 CB ILE A 33 6.405 -6.743 0.995 1.00 0.00 C ATOM 466 CG1 ILE A 33 7.386 -7.628 0.219 1.00 0.00 C ATOM 467 CG2 ILE A 33 6.442 -7.074 2.485 1.00 0.00 C ATOM 468 CD1 ILE A 33 7.220 -9.105 0.485 1.00 0.00 C ATOM 0 H ILE A 33 3.764 -5.575 1.571 1.00 0.00 H new ATOM 0 HA ILE A 33 5.043 -7.065 -0.635 1.00 0.00 H new ATOM 0 HB ILE A 33 6.723 -5.708 0.868 1.00 0.00 H new ATOM 0 HG12 ILE A 33 7.260 -7.445 -0.848 1.00 0.00 H new ATOM 0 HG13 ILE A 33 8.404 -7.335 0.474 1.00 0.00 H new ATOM 0 HG21 ILE A 33 7.466 -6.994 2.850 1.00 0.00 H new ATOM 0 HG22 ILE A 33 5.807 -6.375 3.029 1.00 0.00 H new ATOM 0 HG23 ILE A 33 6.080 -8.090 2.641 1.00 0.00 H new ATOM 0 HD11 ILE A 33 7.950 -9.664 -0.100 1.00 0.00 H new ATOM 0 HD12 ILE A 33 7.376 -9.304 1.545 1.00 0.00 H new ATOM 0 HD13 ILE A 33 6.214 -9.415 0.202 1.00 0.00 H new ATOM 480 N CYS A 34 3.950 -9.039 0.458 1.00 0.00 N ATOM 481 CA CYS A 34 3.192 -10.119 1.035 1.00 0.00 C ATOM 482 C CYS A 34 4.117 -11.118 1.691 1.00 0.00 C ATOM 483 O CYS A 34 4.791 -11.866 1.005 1.00 0.00 O ATOM 484 CB CYS A 34 2.396 -10.752 -0.065 1.00 0.00 C ATOM 485 SG CYS A 34 0.928 -11.630 0.491 1.00 0.00 S ATOM 0 H CYS A 34 4.285 -9.212 -0.490 1.00 0.00 H new ATOM 0 HA CYS A 34 2.520 -9.750 1.810 1.00 0.00 H new ATOM 0 HB2 CYS A 34 2.096 -9.978 -0.772 1.00 0.00 H new ATOM 0 HB3 CYS A 34 3.037 -11.447 -0.607 1.00 0.00 H new ATOM 490 N PRO A 35 4.152 -11.155 3.032 1.00 0.00 N ATOM 491 CA PRO A 35 5.029 -12.059 3.783 1.00 0.00 C ATOM 492 C PRO A 35 4.902 -13.522 3.390 1.00 0.00 C ATOM 493 O PRO A 35 5.757 -14.326 3.743 1.00 0.00 O ATOM 494 CB PRO A 35 4.589 -11.869 5.244 1.00 0.00 C ATOM 495 CG PRO A 35 3.275 -11.170 5.173 1.00 0.00 C ATOM 496 CD PRO A 35 3.331 -10.331 3.931 1.00 0.00 C ATOM 0 HA PRO A 35 6.074 -11.819 3.589 1.00 0.00 H new ATOM 0 HB2 PRO A 35 4.497 -12.828 5.755 1.00 0.00 H new ATOM 0 HB3 PRO A 35 5.318 -11.280 5.801 1.00 0.00 H new ATOM 0 HG2 PRO A 35 2.453 -11.884 5.127 1.00 0.00 H new ATOM 0 HG3 PRO A 35 3.111 -10.552 6.056 1.00 0.00 H new ATOM 0 HD2 PRO A 35 2.338 -10.146 3.520 1.00 0.00 H new ATOM 0 HD3 PRO A 35 3.785 -9.358 4.118 1.00 0.00 H new ATOM 504 N GLU A 36 3.892 -13.863 2.614 1.00 0.00 N ATOM 505 CA GLU A 36 3.740 -15.244 2.183 1.00 0.00 C ATOM 506 C GLU A 36 4.233 -15.449 0.771 1.00 0.00 C ATOM 507 O GLU A 36 5.136 -16.243 0.555 1.00 0.00 O ATOM 508 CB GLU A 36 2.317 -15.738 2.335 1.00 0.00 C ATOM 509 CG GLU A 36 1.922 -16.048 3.769 1.00 0.00 C ATOM 510 CD GLU A 36 2.881 -17.003 4.448 1.00 0.00 C ATOM 511 OE1 GLU A 36 3.319 -17.972 3.791 1.00 0.00 O ATOM 512 OE2 GLU A 36 3.195 -16.784 5.636 1.00 0.00 O ATOM 0 H GLU A 36 3.177 -13.221 2.273 1.00 0.00 H new ATOM 0 HA GLU A 36 4.365 -15.843 2.845 1.00 0.00 H new ATOM 0 HB2 GLU A 36 1.637 -14.985 1.936 1.00 0.00 H new ATOM 0 HB3 GLU A 36 2.188 -16.636 1.731 1.00 0.00 H new ATOM 0 HG2 GLU A 36 1.878 -15.119 4.338 1.00 0.00 H new ATOM 0 HG3 GLU A 36 0.920 -16.477 3.780 1.00 0.00 H new ATOM 519 N CYS A 37 3.760 -14.669 -0.188 1.00 0.00 N ATOM 520 CA CYS A 37 4.315 -14.810 -1.521 1.00 0.00 C ATOM 521 C CYS A 37 5.378 -13.761 -1.656 1.00 0.00 C ATOM 522 O CYS A 37 6.326 -13.917 -2.395 1.00 0.00 O ATOM 523 CB CYS A 37 3.288 -14.765 -2.667 1.00 0.00 C ATOM 524 SG CYS A 37 2.063 -13.442 -2.589 1.00 0.00 S ATOM 0 H CYS A 37 3.030 -13.965 -0.078 1.00 0.00 H new ATOM 0 HA CYS A 37 4.729 -15.813 -1.623 1.00 0.00 H new ATOM 0 HB2 CYS A 37 3.829 -14.675 -3.609 1.00 0.00 H new ATOM 0 HB3 CYS A 37 2.761 -15.719 -2.692 1.00 0.00 H new ATOM 0 HG CYS A 37 1.268 -13.526 -3.614 1.00 0.00 H new ATOM 529 N GLY A 38 5.197 -12.699 -0.887 1.00 0.00 N ATOM 530 CA GLY A 38 6.132 -11.604 -0.840 1.00 0.00 C ATOM 531 C GLY A 38 6.032 -10.668 -2.013 1.00 0.00 C ATOM 532 O GLY A 38 7.016 -10.050 -2.416 1.00 0.00 O ATOM 0 H GLY A 38 4.389 -12.579 -0.276 1.00 0.00 H new ATOM 0 HA2 GLY A 38 5.970 -11.039 0.078 1.00 0.00 H new ATOM 0 HA3 GLY A 38 7.144 -12.005 -0.793 1.00 0.00 H new ATOM 536 N LEU A 39 4.831 -10.563 -2.560 1.00 0.00 N ATOM 537 CA LEU A 39 4.592 -9.685 -3.690 1.00 0.00 C ATOM 538 C LEU A 39 4.950 -8.256 -3.302 1.00 0.00 C ATOM 539 O LEU A 39 5.781 -8.045 -2.411 1.00 0.00 O ATOM 540 CB LEU A 39 3.139 -9.777 -4.154 1.00 0.00 C ATOM 541 CG LEU A 39 2.115 -9.195 -3.181 1.00 0.00 C ATOM 542 CD1 LEU A 39 1.524 -7.909 -3.715 1.00 0.00 C ATOM 543 CD2 LEU A 39 1.026 -10.200 -2.916 1.00 0.00 C ATOM 0 H LEU A 39 4.009 -11.075 -2.239 1.00 0.00 H new ATOM 0 HA LEU A 39 5.221 -9.996 -4.524 1.00 0.00 H new ATOM 0 HB2 LEU A 39 3.045 -9.261 -5.110 1.00 0.00 H new ATOM 0 HB3 LEU A 39 2.895 -10.824 -4.332 1.00 0.00 H new ATOM 0 HG LEU A 39 2.625 -8.967 -2.245 1.00 0.00 H new ATOM 0 HD11 LEU A 39 0.799 -7.518 -3.001 1.00 0.00 H new ATOM 0 HD12 LEU A 39 2.318 -7.177 -3.863 1.00 0.00 H new ATOM 0 HD13 LEU A 39 1.028 -8.104 -4.666 1.00 0.00 H new ATOM 0 HD21 LEU A 39 0.301 -9.776 -2.221 1.00 0.00 H new ATOM 0 HD22 LEU A 39 0.528 -10.452 -3.852 1.00 0.00 H new ATOM 0 HD23 LEU A 39 1.460 -11.101 -2.482 1.00 0.00 H new ATOM 555 N VAL A 40 4.267 -7.285 -3.898 1.00 0.00 N ATOM 556 CA VAL A 40 4.449 -5.876 -3.598 1.00 0.00 C ATOM 557 C VAL A 40 3.162 -5.180 -4.024 1.00 0.00 C ATOM 558 O VAL A 40 2.427 -5.748 -4.825 1.00 0.00 O ATOM 559 CB VAL A 40 5.646 -5.285 -4.369 1.00 0.00 C ATOM 560 CG1 VAL A 40 5.740 -3.779 -4.168 1.00 0.00 C ATOM 561 CG2 VAL A 40 6.934 -5.967 -3.941 1.00 0.00 C ATOM 0 H VAL A 40 3.562 -7.461 -4.613 1.00 0.00 H new ATOM 0 HA VAL A 40 4.657 -5.736 -2.537 1.00 0.00 H new ATOM 0 HB VAL A 40 5.491 -5.468 -5.432 1.00 0.00 H new ATOM 0 HG11 VAL A 40 6.593 -3.390 -4.724 1.00 0.00 H new ATOM 0 HG12 VAL A 40 4.827 -3.306 -4.529 1.00 0.00 H new ATOM 0 HG13 VAL A 40 5.867 -3.561 -3.108 1.00 0.00 H new ATOM 0 HG21 VAL A 40 7.772 -5.541 -4.493 1.00 0.00 H new ATOM 0 HG22 VAL A 40 7.088 -5.816 -2.873 1.00 0.00 H new ATOM 0 HG23 VAL A 40 6.867 -7.035 -4.150 1.00 0.00 H new ATOM 571 N VAL A 41 2.884 -3.955 -3.590 1.00 0.00 N ATOM 572 CA VAL A 41 1.679 -3.261 -4.035 1.00 0.00 C ATOM 573 C VAL A 41 1.803 -1.780 -3.702 1.00 0.00 C ATOM 574 O VAL A 41 2.262 -1.410 -2.622 1.00 0.00 O ATOM 575 CB VAL A 41 0.372 -3.761 -3.377 1.00 0.00 C ATOM 576 CG1 VAL A 41 -0.830 -3.042 -3.965 1.00 0.00 C ATOM 577 CG2 VAL A 41 0.198 -5.255 -3.512 1.00 0.00 C ATOM 0 H VAL A 41 3.467 -3.428 -2.940 1.00 0.00 H new ATOM 0 HA VAL A 41 1.610 -3.457 -5.105 1.00 0.00 H new ATOM 0 HB VAL A 41 0.444 -3.534 -2.313 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -1.741 -3.407 -3.490 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -0.734 -1.970 -3.791 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -0.879 -3.232 -5.037 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -0.734 -5.557 -3.034 1.00 0.00 H new ATOM 0 HG22 VAL A 41 0.169 -5.524 -4.568 1.00 0.00 H new ATOM 0 HG23 VAL A 41 1.034 -5.764 -3.031 1.00 0.00 H new ATOM 587 N GLY A 42 1.389 -0.938 -4.626 1.00 0.00 N ATOM 588 CA GLY A 42 1.460 0.479 -4.393 1.00 0.00 C ATOM 589 C GLY A 42 2.665 1.104 -5.042 1.00 0.00 C ATOM 590 O GLY A 42 3.739 0.507 -5.093 1.00 0.00 O ATOM 0 H GLY A 42 1.006 -1.210 -5.531 1.00 0.00 H new ATOM 0 HA2 GLY A 42 0.557 0.954 -4.776 1.00 0.00 H new ATOM 0 HA3 GLY A 42 1.489 0.668 -3.320 1.00 0.00 H new ATOM 594 N ASP A 43 2.484 2.312 -5.529 1.00 0.00 N ATOM 595 CA ASP A 43 3.554 3.039 -6.175 1.00 0.00 C ATOM 596 C ASP A 43 3.290 4.536 -6.090 1.00 0.00 C ATOM 597 O ASP A 43 4.185 5.318 -5.768 1.00 0.00 O ATOM 598 CB ASP A 43 3.689 2.605 -7.636 1.00 0.00 C ATOM 599 CG ASP A 43 5.134 2.405 -8.051 1.00 0.00 C ATOM 600 OD1 ASP A 43 6.021 3.016 -7.418 1.00 0.00 O ATOM 601 OD2 ASP A 43 5.377 1.639 -9.005 1.00 0.00 O ATOM 0 H ASP A 43 1.597 2.815 -5.489 1.00 0.00 H new ATOM 0 HA ASP A 43 4.490 2.816 -5.662 1.00 0.00 H new ATOM 0 HB2 ASP A 43 3.139 1.676 -7.788 1.00 0.00 H new ATOM 0 HB3 ASP A 43 3.230 3.356 -8.279 1.00 0.00 H new ATOM 606 N ARG A 44 2.053 4.929 -6.381 1.00 0.00 N ATOM 607 CA ARG A 44 1.661 6.333 -6.336 1.00 0.00 C ATOM 608 C ARG A 44 1.950 6.932 -4.964 1.00 0.00 C ATOM 609 O ARG A 44 1.630 6.336 -3.935 1.00 0.00 O ATOM 610 CB ARG A 44 0.175 6.482 -6.669 1.00 0.00 C ATOM 611 CG ARG A 44 -0.094 6.793 -8.131 1.00 0.00 C ATOM 612 CD ARG A 44 0.201 8.249 -8.456 1.00 0.00 C ATOM 613 NE ARG A 44 1.624 8.478 -8.702 1.00 0.00 N ATOM 614 CZ ARG A 44 2.216 9.665 -8.592 1.00 0.00 C ATOM 615 NH1 ARG A 44 1.515 10.739 -8.246 1.00 0.00 N ATOM 616 NH2 ARG A 44 3.516 9.781 -8.830 1.00 0.00 N ATOM 0 H ARG A 44 1.303 4.292 -6.651 1.00 0.00 H new ATOM 0 HA ARG A 44 2.247 6.873 -7.080 1.00 0.00 H new ATOM 0 HB2 ARG A 44 -0.343 5.561 -6.401 1.00 0.00 H new ATOM 0 HB3 ARG A 44 -0.248 7.276 -6.054 1.00 0.00 H new ATOM 0 HG2 ARG A 44 0.519 6.148 -8.760 1.00 0.00 H new ATOM 0 HG3 ARG A 44 -1.135 6.571 -8.366 1.00 0.00 H new ATOM 0 HD2 ARG A 44 -0.371 8.548 -9.334 1.00 0.00 H new ATOM 0 HD3 ARG A 44 -0.130 8.879 -7.630 1.00 0.00 H new ATOM 0 HE ARG A 44 2.198 7.680 -8.974 1.00 0.00 H new ATOM 0 HH11 ARG A 44 0.515 10.658 -8.062 1.00 0.00 H new ATOM 0 HH12 ARG A 44 1.977 11.645 -8.164 1.00 0.00 H new ATOM 0 HH21 ARG A 44 4.061 8.961 -9.097 1.00 0.00 H new ATOM 0 HH22 ARG A 44 3.971 10.690 -8.746 1.00 0.00 H new ATOM 630 N VAL A 45 2.562 8.110 -4.956 1.00 0.00 N ATOM 631 CA VAL A 45 2.899 8.788 -3.712 1.00 0.00 C ATOM 632 C VAL A 45 1.658 9.026 -2.857 1.00 0.00 C ATOM 633 O VAL A 45 0.616 9.452 -3.357 1.00 0.00 O ATOM 634 CB VAL A 45 3.596 10.137 -3.980 1.00 0.00 C ATOM 635 CG1 VAL A 45 2.682 11.073 -4.758 1.00 0.00 C ATOM 636 CG2 VAL A 45 4.041 10.779 -2.674 1.00 0.00 C ATOM 0 H VAL A 45 2.835 8.616 -5.799 1.00 0.00 H new ATOM 0 HA VAL A 45 3.584 8.135 -3.172 1.00 0.00 H new ATOM 0 HB VAL A 45 4.482 9.948 -4.587 1.00 0.00 H new ATOM 0 HG11 VAL A 45 3.195 12.018 -4.935 1.00 0.00 H new ATOM 0 HG12 VAL A 45 2.422 10.617 -5.713 1.00 0.00 H new ATOM 0 HG13 VAL A 45 1.774 11.255 -4.184 1.00 0.00 H new ATOM 0 HG21 VAL A 45 4.531 11.730 -2.884 1.00 0.00 H new ATOM 0 HG22 VAL A 45 3.172 10.951 -2.039 1.00 0.00 H new ATOM 0 HG23 VAL A 45 4.739 10.117 -2.162 1.00 0.00 H new ATOM 646 N ILE A 46 1.778 8.751 -1.561 1.00 0.00 N ATOM 647 CA ILE A 46 0.671 8.941 -0.631 1.00 0.00 C ATOM 648 C ILE A 46 1.035 9.994 0.429 1.00 0.00 C ATOM 649 O ILE A 46 1.013 11.189 0.132 1.00 0.00 O ATOM 650 CB ILE A 46 0.232 7.595 0.012 1.00 0.00 C ATOM 651 CG1 ILE A 46 -0.822 7.823 1.116 1.00 0.00 C ATOM 652 CG2 ILE A 46 1.439 6.811 0.524 1.00 0.00 C ATOM 653 CD1 ILE A 46 -0.860 6.743 2.180 1.00 0.00 C ATOM 0 H ILE A 46 2.632 8.395 -1.132 1.00 0.00 H new ATOM 0 HA ILE A 46 -0.187 9.315 -1.190 1.00 0.00 H new ATOM 0 HB ILE A 46 -0.240 6.988 -0.761 1.00 0.00 H new ATOM 0 HG12 ILE A 46 -0.626 8.782 1.596 1.00 0.00 H new ATOM 0 HG13 ILE A 46 -1.806 7.894 0.653 1.00 0.00 H new ATOM 0 HG21 ILE A 46 1.103 5.874 0.969 1.00 0.00 H new ATOM 0 HG22 ILE A 46 2.113 6.597 -0.306 1.00 0.00 H new ATOM 0 HG23 ILE A 46 1.964 7.401 1.275 1.00 0.00 H new ATOM 0 HD11 ILE A 46 -1.628 6.983 2.915 1.00 0.00 H new ATOM 0 HD12 ILE A 46 -1.089 5.783 1.716 1.00 0.00 H new ATOM 0 HD13 ILE A 46 0.110 6.685 2.674 1.00 0.00 H new ATOM 665 N ASP A 47 1.373 9.569 1.651 1.00 0.00 N ATOM 666 CA ASP A 47 1.735 10.503 2.715 1.00 0.00 C ATOM 667 C ASP A 47 0.807 11.720 2.719 1.00 0.00 C ATOM 668 O ASP A 47 -0.314 11.652 2.217 1.00 0.00 O ATOM 669 CB ASP A 47 3.191 10.944 2.552 1.00 0.00 C ATOM 670 CG ASP A 47 3.919 11.040 3.878 1.00 0.00 C ATOM 671 OD1 ASP A 47 3.292 11.470 4.869 1.00 0.00 O ATOM 672 OD2 ASP A 47 5.116 10.686 3.926 1.00 0.00 O ATOM 0 H ASP A 47 1.403 8.587 1.924 1.00 0.00 H new ATOM 0 HA ASP A 47 1.623 9.992 3.671 1.00 0.00 H new ATOM 0 HB2 ASP A 47 3.711 10.237 1.906 1.00 0.00 H new ATOM 0 HB3 ASP A 47 3.220 11.913 2.054 1.00 0.00 H new ATOM 677 N VAL A 48 1.276 12.831 3.276 1.00 0.00 N ATOM 678 CA VAL A 48 0.478 14.047 3.324 1.00 0.00 C ATOM 679 C VAL A 48 1.369 15.283 3.445 1.00 0.00 C ATOM 680 O VAL A 48 2.175 15.394 4.369 1.00 0.00 O ATOM 681 CB VAL A 48 -0.552 13.998 4.484 1.00 0.00 C ATOM 682 CG1 VAL A 48 -0.185 14.948 5.618 1.00 0.00 C ATOM 683 CG2 VAL A 48 -1.949 14.299 3.962 1.00 0.00 C ATOM 0 H VAL A 48 2.201 12.913 3.698 1.00 0.00 H new ATOM 0 HA VAL A 48 -0.074 14.116 2.387 1.00 0.00 H new ATOM 0 HB VAL A 48 -0.536 12.988 4.894 1.00 0.00 H new ATOM 0 HG11 VAL A 48 -0.934 14.879 6.407 1.00 0.00 H new ATOM 0 HG12 VAL A 48 0.791 14.675 6.020 1.00 0.00 H new ATOM 0 HG13 VAL A 48 -0.149 15.970 5.240 1.00 0.00 H new ATOM 0 HG21 VAL A 48 -2.661 14.261 4.786 1.00 0.00 H new ATOM 0 HG22 VAL A 48 -1.964 15.293 3.515 1.00 0.00 H new ATOM 0 HG23 VAL A 48 -2.224 13.559 3.211 1.00 0.00 H new ATOM 693 N GLY A 49 1.219 16.206 2.501 1.00 0.00 N ATOM 694 CA GLY A 49 2.013 17.419 2.518 1.00 0.00 C ATOM 695 C GLY A 49 1.205 18.631 2.935 1.00 0.00 C ATOM 696 O GLY A 49 1.579 19.767 2.643 1.00 0.00 O ATOM 0 H GLY A 49 0.561 16.135 1.725 1.00 0.00 H new ATOM 0 HA2 GLY A 49 2.852 17.292 3.202 1.00 0.00 H new ATOM 0 HA3 GLY A 49 2.433 17.589 1.527 1.00 0.00 H new ATOM 700 N SER A 50 0.090 18.389 3.619 1.00 0.00 N ATOM 701 CA SER A 50 -0.777 19.467 4.077 1.00 0.00 C ATOM 702 C SER A 50 -0.705 19.606 5.598 1.00 0.00 C ATOM 703 O SER A 50 0.281 19.208 6.217 1.00 0.00 O ATOM 704 CB SER A 50 -2.219 19.205 3.632 1.00 0.00 C ATOM 705 OG SER A 50 -2.824 20.388 3.140 1.00 0.00 O ATOM 0 H SER A 50 -0.233 17.454 3.868 1.00 0.00 H new ATOM 0 HA SER A 50 -0.436 20.402 3.632 1.00 0.00 H new ATOM 0 HB2 SER A 50 -2.230 18.438 2.858 1.00 0.00 H new ATOM 0 HB3 SER A 50 -2.797 18.819 4.471 1.00 0.00 H new ATOM 0 HG SER A 50 -3.743 20.194 2.861 1.00 0.00 H new ATOM 711 N GLU A 51 -1.751 20.174 6.196 1.00 0.00 N ATOM 712 CA GLU A 51 -1.799 20.363 7.643 1.00 0.00 C ATOM 713 C GLU A 51 -0.748 21.373 8.094 1.00 0.00 C ATOM 714 O GLU A 51 0.379 21.377 7.597 1.00 0.00 O ATOM 715 CB GLU A 51 -1.590 19.029 8.369 1.00 0.00 C ATOM 716 CG GLU A 51 -2.877 18.414 8.893 1.00 0.00 C ATOM 717 CD GLU A 51 -3.231 18.902 10.283 1.00 0.00 C ATOM 718 OE1 GLU A 51 -3.932 19.932 10.390 1.00 0.00 O ATOM 719 OE2 GLU A 51 -2.810 18.258 11.266 1.00 0.00 O ATOM 0 H GLU A 51 -2.576 20.511 5.700 1.00 0.00 H new ATOM 0 HA GLU A 51 -2.785 20.751 7.898 1.00 0.00 H new ATOM 0 HB2 GLU A 51 -1.112 18.325 7.688 1.00 0.00 H new ATOM 0 HB3 GLU A 51 -0.904 19.182 9.202 1.00 0.00 H new ATOM 0 HG2 GLU A 51 -3.693 18.650 8.210 1.00 0.00 H new ATOM 0 HG3 GLU A 51 -2.777 17.329 8.907 1.00 0.00 H new ATOM 726 N TRP A 52 -1.128 22.233 9.033 1.00 0.00 N ATOM 727 CA TRP A 52 -0.222 23.252 9.548 1.00 0.00 C ATOM 728 C TRP A 52 0.088 23.017 11.026 1.00 0.00 C ATOM 729 O TRP A 52 1.173 23.355 11.501 1.00 0.00 O ATOM 730 CB TRP A 52 -0.834 24.643 9.359 1.00 0.00 C ATOM 731 CG TRP A 52 0.138 25.652 8.832 1.00 0.00 C ATOM 732 CD1 TRP A 52 0.570 25.782 7.544 1.00 0.00 C ATOM 733 CD2 TRP A 52 0.799 26.676 9.582 1.00 0.00 C ATOM 734 NE1 TRP A 52 1.460 26.824 7.447 1.00 0.00 N ATOM 735 CE2 TRP A 52 1.616 27.390 8.686 1.00 0.00 C ATOM 736 CE3 TRP A 52 0.779 27.061 10.925 1.00 0.00 C ATOM 737 CZ2 TRP A 52 2.405 28.463 9.090 1.00 0.00 C ATOM 738 CZ3 TRP A 52 1.561 28.126 11.326 1.00 0.00 C ATOM 739 CH2 TRP A 52 2.366 28.817 10.411 1.00 0.00 C ATOM 0 H TRP A 52 -2.058 22.244 9.453 1.00 0.00 H new ATOM 0 HA TRP A 52 0.711 23.189 8.989 1.00 0.00 H new ATOM 0 HB2 TRP A 52 -1.679 24.570 8.674 1.00 0.00 H new ATOM 0 HB3 TRP A 52 -1.227 24.992 10.314 1.00 0.00 H new ATOM 0 HD1 TRP A 52 0.258 25.157 6.721 1.00 0.00 H new ATOM 0 HE1 TRP A 52 1.928 27.127 6.593 1.00 0.00 H new ATOM 0 HE3 TRP A 52 0.162 26.534 11.638 1.00 0.00 H new ATOM 0 HZ2 TRP A 52 3.026 28.997 8.386 1.00 0.00 H new ATOM 0 HZ3 TRP A 52 1.552 28.431 12.362 1.00 0.00 H new ATOM 0 HH2 TRP A 52 2.968 29.645 10.755 1.00 0.00 H new ATOM 750 N ARG A 53 -0.869 22.436 11.745 1.00 0.00 N ATOM 751 CA ARG A 53 -0.697 22.155 13.168 1.00 0.00 C ATOM 752 C ARG A 53 -0.667 23.446 13.980 1.00 0.00 C ATOM 753 O ARG A 53 0.383 24.070 14.135 1.00 0.00 O ATOM 754 CB ARG A 53 0.589 21.359 13.407 1.00 0.00 C ATOM 755 CG ARG A 53 0.594 20.592 14.722 1.00 0.00 C ATOM 756 CD ARG A 53 1.876 20.834 15.504 1.00 0.00 C ATOM 757 NE ARG A 53 2.033 19.882 16.603 1.00 0.00 N ATOM 758 CZ ARG A 53 2.074 20.222 17.893 1.00 0.00 C ATOM 759 NH1 ARG A 53 1.972 21.494 18.263 1.00 0.00 N ATOM 760 NH2 ARG A 53 2.220 19.282 18.817 1.00 0.00 N ATOM 0 H ARG A 53 -1.772 22.151 11.366 1.00 0.00 H new ATOM 0 HA ARG A 53 -1.549 21.559 13.496 1.00 0.00 H new ATOM 0 HB2 ARG A 53 0.730 20.657 12.586 1.00 0.00 H new ATOM 0 HB3 ARG A 53 1.438 22.042 13.391 1.00 0.00 H new ATOM 0 HG2 ARG A 53 -0.263 20.894 15.324 1.00 0.00 H new ATOM 0 HG3 ARG A 53 0.484 19.526 14.523 1.00 0.00 H new ATOM 0 HD2 ARG A 53 2.731 20.757 14.832 1.00 0.00 H new ATOM 0 HD3 ARG A 53 1.873 21.849 15.901 1.00 0.00 H new ATOM 0 HE ARG A 53 2.117 18.893 16.368 1.00 0.00 H new ATOM 0 HH11 ARG A 53 1.861 22.223 17.558 1.00 0.00 H new ATOM 0 HH12 ARG A 53 2.005 21.742 19.252 1.00 0.00 H new ATOM 0 HH21 ARG A 53 2.301 18.303 18.541 1.00 0.00 H new ATOM 0 HH22 ARG A 53 2.252 19.538 19.804 1.00 0.00 H new ATOM 774 N THR A 54 -1.826 23.838 14.501 1.00 0.00 N ATOM 775 CA THR A 54 -1.933 25.054 15.301 1.00 0.00 C ATOM 776 C THR A 54 -2.858 24.838 16.494 1.00 0.00 C ATOM 777 O THR A 54 -4.080 24.783 16.343 1.00 0.00 O ATOM 778 CB THR A 54 -2.446 26.212 14.445 1.00 0.00 C ATOM 779 OG1 THR A 54 -3.317 25.738 13.432 1.00 0.00 O ATOM 780 CG2 THR A 54 -1.340 26.994 13.771 1.00 0.00 C ATOM 0 H THR A 54 -2.704 23.332 14.384 1.00 0.00 H new ATOM 0 HA THR A 54 -0.939 25.303 15.674 1.00 0.00 H new ATOM 0 HB THR A 54 -2.967 26.874 15.136 1.00 0.00 H new ATOM 0 HG1 THR A 54 -3.637 26.493 12.896 1.00 0.00 H new ATOM 0 HG21 THR A 54 -1.773 27.801 13.180 1.00 0.00 H new ATOM 0 HG22 THR A 54 -0.678 27.414 14.528 1.00 0.00 H new ATOM 0 HG23 THR A 54 -0.771 26.331 13.119 1.00 0.00 H new ATOM 788 N PHE A 55 -2.270 24.717 17.680 1.00 0.00 N ATOM 789 CA PHE A 55 -3.043 24.507 18.899 1.00 0.00 C ATOM 790 C PHE A 55 -3.803 25.774 19.286 1.00 0.00 C ATOM 791 O PHE A 55 -3.531 26.385 20.318 1.00 0.00 O ATOM 792 CB PHE A 55 -2.132 24.057 20.048 1.00 0.00 C ATOM 793 CG PHE A 55 -1.029 25.027 20.380 1.00 0.00 C ATOM 794 CD1 PHE A 55 0.151 25.034 19.652 1.00 0.00 C ATOM 795 CD2 PHE A 55 -1.169 25.925 21.427 1.00 0.00 C ATOM 796 CE1 PHE A 55 1.166 25.920 19.960 1.00 0.00 C ATOM 797 CE2 PHE A 55 -0.157 26.813 21.739 1.00 0.00 C ATOM 798 CZ PHE A 55 1.012 26.810 21.004 1.00 0.00 C ATOM 0 H PHE A 55 -1.261 24.761 17.823 1.00 0.00 H new ATOM 0 HA PHE A 55 -3.770 23.718 18.706 1.00 0.00 H new ATOM 0 HB2 PHE A 55 -2.741 23.898 20.938 1.00 0.00 H new ATOM 0 HB3 PHE A 55 -1.689 23.095 19.790 1.00 0.00 H new ATOM 0 HD1 PHE A 55 0.278 24.339 18.835 1.00 0.00 H new ATOM 0 HD2 PHE A 55 -2.081 25.931 22.006 1.00 0.00 H new ATOM 0 HE1 PHE A 55 2.080 25.916 19.384 1.00 0.00 H new ATOM 0 HE2 PHE A 55 -0.280 27.508 22.556 1.00 0.00 H new ATOM 0 HZ PHE A 55 1.805 27.503 21.246 1.00 0.00 H new ATOM 808 N SER A 56 -4.757 26.163 18.448 1.00 0.00 N ATOM 809 CA SER A 56 -5.556 27.357 18.702 1.00 0.00 C ATOM 810 C SER A 56 -4.681 28.606 18.695 1.00 0.00 C ATOM 811 O SER A 56 -3.511 28.555 18.311 1.00 0.00 O ATOM 812 CB SER A 56 -6.283 27.237 20.043 1.00 0.00 C ATOM 813 OG SER A 56 -6.919 25.977 20.170 1.00 0.00 O ATOM 0 H SER A 56 -4.996 25.670 17.588 1.00 0.00 H new ATOM 0 HA SER A 56 -6.294 27.446 17.905 1.00 0.00 H new ATOM 0 HB2 SER A 56 -5.572 27.372 20.858 1.00 0.00 H new ATOM 0 HB3 SER A 56 -7.024 28.032 20.130 1.00 0.00 H new ATOM 0 HG SER A 56 -7.374 25.926 21.036 1.00 0.00 H new ATOM 819 N ASN A 57 -5.253 29.725 19.124 1.00 0.00 N ATOM 820 CA ASN A 57 -4.525 30.987 19.169 1.00 0.00 C ATOM 821 C ASN A 57 -4.810 31.730 20.470 1.00 0.00 C ATOM 822 O ASN A 57 -5.921 31.670 20.998 1.00 0.00 O ATOM 823 CB ASN A 57 -4.902 31.863 17.972 1.00 0.00 C ATOM 824 CG ASN A 57 -3.797 31.935 16.936 1.00 0.00 C ATOM 825 OD1 ASN A 57 -3.198 30.921 16.577 1.00 0.00 O ATOM 826 ND2 ASN A 57 -3.520 33.139 16.450 1.00 0.00 N ATOM 0 H ASN A 57 -6.219 29.784 19.446 1.00 0.00 H new ATOM 0 HA ASN A 57 -3.459 30.765 19.123 1.00 0.00 H new ATOM 0 HB2 ASN A 57 -5.806 31.469 17.508 1.00 0.00 H new ATOM 0 HB3 ASN A 57 -5.135 32.869 18.321 1.00 0.00 H new ATOM 0 HD21 ASN A 57 -2.786 33.250 15.751 1.00 0.00 H new ATOM 0 HD22 ASN A 57 -4.042 33.953 16.776 1.00 0.00 H new ATOM 833 N ASP A 58 -3.805 32.431 20.981 1.00 0.00 N ATOM 834 CA ASP A 58 -3.952 33.186 22.220 1.00 0.00 C ATOM 835 C ASP A 58 -4.819 34.423 22.003 1.00 0.00 C ATOM 836 O ASP A 58 -5.441 34.928 22.939 1.00 0.00 O ATOM 837 CB ASP A 58 -2.582 33.596 22.761 1.00 0.00 C ATOM 838 CG ASP A 58 -2.529 33.568 24.277 1.00 0.00 C ATOM 839 OD1 ASP A 58 -2.355 32.470 24.844 1.00 0.00 O ATOM 840 OD2 ASP A 58 -2.660 34.645 24.895 1.00 0.00 O ATOM 0 H ASP A 58 -2.879 32.493 20.557 1.00 0.00 H new ATOM 0 HA ASP A 58 -4.443 32.543 22.951 1.00 0.00 H new ATOM 0 HB2 ASP A 58 -1.821 32.926 22.361 1.00 0.00 H new ATOM 0 HB3 ASP A 58 -2.341 34.599 22.410 1.00 0.00 H new ATOM 845 N LYS A 59 -4.858 34.907 20.766 1.00 0.00 N ATOM 846 CA LYS A 59 -5.650 36.083 20.429 1.00 0.00 C ATOM 847 C LYS A 59 -6.974 35.682 19.787 1.00 0.00 C ATOM 848 O LYS A 59 -7.040 34.716 19.028 1.00 0.00 O ATOM 849 CB LYS A 59 -4.868 36.996 19.484 1.00 0.00 C ATOM 850 CG LYS A 59 -3.568 37.517 20.077 1.00 0.00 C ATOM 851 CD LYS A 59 -2.399 37.322 19.122 1.00 0.00 C ATOM 852 CE LYS A 59 -1.586 36.089 19.484 1.00 0.00 C ATOM 853 NZ LYS A 59 -2.117 34.862 18.830 1.00 0.00 N ATOM 0 H LYS A 59 -4.350 34.502 19.980 1.00 0.00 H new ATOM 0 HA LYS A 59 -5.863 36.623 21.352 1.00 0.00 H new ATOM 0 HB2 LYS A 59 -4.646 36.451 18.567 1.00 0.00 H new ATOM 0 HB3 LYS A 59 -5.496 37.843 19.208 1.00 0.00 H new ATOM 0 HG2 LYS A 59 -3.673 38.576 20.312 1.00 0.00 H new ATOM 0 HG3 LYS A 59 -3.363 37.001 21.015 1.00 0.00 H new ATOM 0 HD2 LYS A 59 -2.772 37.227 18.102 1.00 0.00 H new ATOM 0 HD3 LYS A 59 -1.757 38.203 19.146 1.00 0.00 H new ATOM 0 HE2 LYS A 59 -0.548 36.239 19.187 1.00 0.00 H new ATOM 0 HE3 LYS A 59 -1.592 35.955 20.566 1.00 0.00 H new ATOM 0 HZ1 LYS A 59 -2.330 34.147 19.555 1.00 0.00 H new ATOM 0 HZ2 LYS A 59 -2.985 35.095 18.307 1.00 0.00 H new ATOM 0 HZ3 LYS A 59 -1.407 34.485 18.170 1.00 0.00 H new