USER MOD reduce.3.24.130724 H: found=0, std=0, add=352, rem=0, adj=7 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 : no HD1:sc= -48! C(o=-56!,f=-46!) USER MOD Set 1.2: A 37 CYS SG : rot -134:sc= -8.02! USER MOD Single : A 14 THR OG1 : rot -80:sc= 0.125! USER MOD Single : A 17 ASN : amide:sc= -0.129 X(o=-0.13,f=0) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 MET CE :methyl 167:sc= 0 (180deg=-0.371) USER MOD Single : A 50 SER OG : rot -53:sc= 1.15 USER MOD Single : A 54 THR OG1 : rot -45:sc= -0.251! USER MOD Single : A 56 SER OG : rot 180:sc= -0.148 USER MOD Single : A 57 ASN : amide:sc= -0.316 K(o=-0.32,f=-2.9!) USER MOD Single : A 59 LYS NZ :NH3+ 180:sc= -0.587 (180deg=-0.587) USER MOD ----------------------------------------------------------------- ATOM 144 N ARG A 12 -3.883 -2.619 -0.543 1.00 0.00 N ATOM 145 CA ARG A 12 -4.366 -3.994 -0.628 1.00 0.00 C ATOM 146 C ARG A 12 -4.890 -4.471 0.722 1.00 0.00 C ATOM 147 O ARG A 12 -4.190 -4.400 1.733 1.00 0.00 O ATOM 148 CB ARG A 12 -3.254 -4.920 -1.123 1.00 0.00 C ATOM 149 CG ARG A 12 -3.411 -5.325 -2.582 1.00 0.00 C ATOM 150 CD ARG A 12 -3.590 -6.828 -2.736 1.00 0.00 C ATOM 151 NE ARG A 12 -4.886 -7.167 -3.319 1.00 0.00 N ATOM 152 CZ ARG A 12 -6.028 -7.162 -2.637 1.00 0.00 C ATOM 153 NH1 ARG A 12 -6.039 -6.839 -1.350 1.00 0.00 N ATOM 154 NH2 ARG A 12 -7.164 -7.482 -3.243 1.00 0.00 N ATOM 0 HA ARG A 12 -5.189 -4.021 -1.342 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -2.293 -4.423 -0.993 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -3.236 -5.817 -0.504 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -4.271 -4.811 -3.011 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -2.534 -5.004 -3.145 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -2.794 -7.225 -3.366 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -3.494 -7.306 -1.761 1.00 0.00 H new ATOM 0 HE ARG A 12 -4.917 -7.422 -4.306 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -5.169 -6.593 -0.879 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -6.918 -6.837 -0.832 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -7.162 -7.732 -4.232 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -8.040 -7.478 -2.720 1.00 0.00 H new ATOM 168 N VAL A 13 -6.132 -4.946 0.735 1.00 0.00 N ATOM 169 CA VAL A 13 -6.754 -5.419 1.964 1.00 0.00 C ATOM 170 C VAL A 13 -6.427 -6.885 2.240 1.00 0.00 C ATOM 171 O VAL A 13 -7.330 -7.709 2.354 1.00 0.00 O ATOM 172 CB VAL A 13 -8.284 -5.233 1.925 1.00 0.00 C ATOM 173 CG1 VAL A 13 -8.639 -3.755 1.884 1.00 0.00 C ATOM 174 CG2 VAL A 13 -8.883 -5.967 0.736 1.00 0.00 C ATOM 0 H VAL A 13 -6.726 -5.013 -0.092 1.00 0.00 H new ATOM 0 HA VAL A 13 -6.342 -4.815 2.772 1.00 0.00 H new ATOM 0 HB VAL A 13 -8.707 -5.660 2.834 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -9.723 -3.642 1.857 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -8.245 -3.261 2.772 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -8.204 -3.301 0.994 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -9.963 -5.823 0.726 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -8.456 -5.574 -0.187 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -8.659 -7.031 0.815 1.00 0.00 H new ATOM 184 N THR A 14 -5.120 -7.173 2.352 1.00 0.00 N ATOM 185 CA THR A 14 -4.581 -8.520 2.633 1.00 0.00 C ATOM 186 C THR A 14 -3.710 -9.030 1.471 1.00 0.00 C ATOM 187 O THR A 14 -2.999 -8.249 0.841 1.00 0.00 O ATOM 188 CB THR A 14 -5.681 -9.545 2.977 1.00 0.00 C ATOM 189 OG1 THR A 14 -6.574 -9.719 1.891 1.00 0.00 O ATOM 190 CG2 THR A 14 -6.495 -9.179 4.202 1.00 0.00 C ATOM 0 H THR A 14 -4.393 -6.466 2.248 1.00 0.00 H new ATOM 0 HA THR A 14 -3.953 -8.417 3.518 1.00 0.00 H new ATOM 0 HB THR A 14 -5.145 -10.470 3.191 1.00 0.00 H new ATOM 0 HG1 THR A 14 -7.216 -8.979 1.874 1.00 0.00 H new ATOM 0 HG21 THR A 14 -7.248 -9.946 4.381 1.00 0.00 H new ATOM 0 HG22 THR A 14 -5.837 -9.107 5.068 1.00 0.00 H new ATOM 0 HG23 THR A 14 -6.986 -8.220 4.039 1.00 0.00 H new ATOM 198 N CYS A 15 -3.811 -10.328 1.155 1.00 0.00 N ATOM 199 CA CYS A 15 -3.069 -10.895 0.026 1.00 0.00 C ATOM 200 C CYS A 15 -3.978 -11.638 -0.949 1.00 0.00 C ATOM 201 O CYS A 15 -4.694 -12.567 -0.575 1.00 0.00 O ATOM 202 CB CYS A 15 -1.906 -11.796 0.439 1.00 0.00 C ATOM 203 SG CYS A 15 -0.459 -11.571 -0.657 1.00 0.00 S ATOM 0 H CYS A 15 -4.393 -10.997 1.660 1.00 0.00 H new ATOM 0 HA CYS A 15 -2.641 -10.029 -0.479 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.622 -11.576 1.468 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -2.225 -12.838 0.413 1.00 0.00 H new ATOM 208 N PRO A 16 -3.914 -11.250 -2.237 1.00 0.00 N ATOM 209 CA PRO A 16 -4.672 -11.878 -3.313 1.00 0.00 C ATOM 210 C PRO A 16 -3.913 -13.099 -3.766 1.00 0.00 C ATOM 211 O PRO A 16 -3.475 -13.212 -4.906 1.00 0.00 O ATOM 212 CB PRO A 16 -4.661 -10.811 -4.391 1.00 0.00 C ATOM 213 CG PRO A 16 -3.315 -10.199 -4.238 1.00 0.00 C ATOM 214 CD PRO A 16 -3.032 -10.192 -2.760 1.00 0.00 C ATOM 0 HA PRO A 16 -5.680 -12.195 -3.046 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -4.800 -11.238 -5.384 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -5.456 -10.080 -4.244 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -2.561 -10.773 -4.777 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -3.297 -9.188 -4.644 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -1.983 -10.404 -2.551 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -3.257 -9.224 -2.313 1.00 0.00 H new ATOM 222 N ASN A 17 -3.725 -13.980 -2.837 1.00 0.00 N ATOM 223 CA ASN A 17 -2.982 -15.206 -3.002 1.00 0.00 C ATOM 224 C ASN A 17 -3.090 -15.858 -1.635 1.00 0.00 C ATOM 225 O ASN A 17 -3.413 -17.030 -1.502 1.00 0.00 O ATOM 226 CB ASN A 17 -1.521 -14.940 -3.378 1.00 0.00 C ATOM 227 CG ASN A 17 -1.005 -15.915 -4.418 1.00 0.00 C ATOM 228 OD1 ASN A 17 -0.352 -15.523 -5.386 1.00 0.00 O ATOM 229 ND2 ASN A 17 -1.296 -17.196 -4.223 1.00 0.00 N ATOM 0 H ASN A 17 -4.100 -13.867 -1.895 1.00 0.00 H new ATOM 0 HA ASN A 17 -3.368 -15.829 -3.809 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -1.426 -13.923 -3.759 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -0.901 -15.005 -2.484 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -0.976 -17.899 -4.889 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -1.840 -17.477 -3.407 1.00 0.00 H new ATOM 236 N HIS A 18 -2.973 -14.998 -0.629 1.00 0.00 N ATOM 237 CA HIS A 18 -3.205 -15.401 0.738 1.00 0.00 C ATOM 238 C HIS A 18 -4.039 -14.361 1.462 1.00 0.00 C ATOM 239 O HIS A 18 -3.505 -13.484 2.141 1.00 0.00 O ATOM 240 CB HIS A 18 -1.950 -15.662 1.527 1.00 0.00 C ATOM 241 CG HIS A 18 -0.756 -14.977 1.074 1.00 0.00 C ATOM 242 ND1 HIS A 18 -0.391 -14.848 -0.219 1.00 0.00 N ATOM 243 CD2 HIS A 18 0.080 -14.282 1.828 1.00 0.00 C ATOM 244 CE1 HIS A 18 0.657 -14.065 -0.222 1.00 0.00 C ATOM 245 NE2 HIS A 18 0.972 -13.697 1.002 1.00 0.00 N ATOM 0 H HIS A 18 -2.718 -14.017 -0.743 1.00 0.00 H new ATOM 0 HA HIS A 18 -3.738 -16.350 0.672 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -2.133 -15.382 2.564 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -1.755 -16.734 1.516 1.00 0.00 H new ATOM 0 HD2 HIS A 18 0.053 -14.199 2.904 1.00 0.00 H new ATOM 0 HE1 HIS A 18 1.192 -13.761 -1.110 1.00 0.00 H new ATOM 0 HE2 HIS A 18 1.743 -13.087 1.274 1.00 0.00 H new ATOM 253 N PRO A 19 -5.366 -14.461 1.348 1.00 0.00 N ATOM 254 CA PRO A 19 -6.275 -13.539 2.018 1.00 0.00 C ATOM 255 C PRO A 19 -6.045 -13.543 3.526 1.00 0.00 C ATOM 256 O PRO A 19 -6.451 -12.620 4.233 1.00 0.00 O ATOM 257 CB PRO A 19 -7.671 -14.077 1.678 1.00 0.00 C ATOM 258 CG PRO A 19 -7.453 -15.468 1.179 1.00 0.00 C ATOM 259 CD PRO A 19 -6.082 -15.492 0.583 1.00 0.00 C ATOM 0 HA PRO A 19 -6.133 -12.507 1.696 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -8.318 -14.072 2.555 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -8.156 -13.460 0.921 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -7.536 -16.190 1.992 1.00 0.00 H new ATOM 0 HG3 PRO A 19 -8.204 -15.736 0.436 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -5.614 -16.470 0.689 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -6.102 -15.262 -0.482 1.00 0.00 H new ATOM 267 N ASP A 20 -5.387 -14.597 4.011 1.00 0.00 N ATOM 268 CA ASP A 20 -5.097 -14.739 5.429 1.00 0.00 C ATOM 269 C ASP A 20 -3.854 -13.945 5.834 1.00 0.00 C ATOM 270 O ASP A 20 -3.699 -13.578 6.998 1.00 0.00 O ATOM 271 CB ASP A 20 -4.910 -16.216 5.784 1.00 0.00 C ATOM 272 CG ASP A 20 -6.129 -16.806 6.467 1.00 0.00 C ATOM 273 OD1 ASP A 20 -7.214 -16.193 6.378 1.00 0.00 O ATOM 274 OD2 ASP A 20 -5.999 -17.879 7.091 1.00 0.00 O ATOM 0 H ASP A 20 -5.045 -15.366 3.435 1.00 0.00 H new ATOM 0 HA ASP A 20 -5.946 -14.337 5.981 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -4.697 -16.781 4.876 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -4.044 -16.323 6.437 1.00 0.00 H new ATOM 279 N ALA A 21 -2.988 -13.625 4.878 1.00 0.00 N ATOM 280 CA ALA A 21 -1.803 -12.833 5.181 1.00 0.00 C ATOM 281 C ALA A 21 -1.971 -11.451 4.598 1.00 0.00 C ATOM 282 O ALA A 21 -1.989 -11.290 3.380 1.00 0.00 O ATOM 283 CB ALA A 21 -0.550 -13.475 4.610 1.00 0.00 C ATOM 0 H ALA A 21 -3.082 -13.898 3.900 1.00 0.00 H new ATOM 0 HA ALA A 21 -1.692 -12.777 6.264 1.00 0.00 H new ATOM 0 HB1 ALA A 21 0.317 -12.860 4.853 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -0.422 -14.469 5.040 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -0.644 -13.557 3.527 1.00 0.00 H new ATOM 289 N ILE A 22 -2.091 -10.454 5.451 1.00 0.00 N ATOM 290 CA ILE A 22 -2.247 -9.100 4.972 1.00 0.00 C ATOM 291 C ILE A 22 -0.892 -8.522 4.611 1.00 0.00 C ATOM 292 O ILE A 22 0.048 -8.628 5.400 1.00 0.00 O ATOM 293 CB ILE A 22 -2.923 -8.192 6.019 1.00 0.00 C ATOM 294 CG1 ILE A 22 -4.074 -8.931 6.709 1.00 0.00 C ATOM 295 CG2 ILE A 22 -3.420 -6.911 5.365 1.00 0.00 C ATOM 296 CD1 ILE A 22 -4.874 -8.063 7.657 1.00 0.00 C ATOM 0 H ILE A 22 -2.084 -10.555 6.466 1.00 0.00 H new ATOM 0 HA ILE A 22 -2.889 -9.137 4.092 1.00 0.00 H new ATOM 0 HB ILE A 22 -2.186 -7.928 6.778 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -4.742 -9.335 5.948 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -3.670 -9.780 7.261 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -3.895 -6.280 6.116 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -2.578 -6.378 4.923 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -4.143 -7.156 4.587 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -5.671 -8.655 8.107 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -4.219 -7.680 8.440 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -5.309 -7.228 7.107 1.00 0.00 H new ATOM 308 N LEU A 23 -0.758 -7.899 3.438 1.00 0.00 N ATOM 309 CA LEU A 23 0.521 -7.316 3.038 1.00 0.00 C ATOM 310 C LEU A 23 0.949 -6.221 3.995 1.00 0.00 C ATOM 311 O LEU A 23 0.157 -5.412 4.434 1.00 0.00 O ATOM 312 CB LEU A 23 0.398 -6.703 1.643 1.00 0.00 C ATOM 313 CG LEU A 23 0.808 -7.607 0.492 1.00 0.00 C ATOM 314 CD1 LEU A 23 -0.373 -8.428 0.035 1.00 0.00 C ATOM 315 CD2 LEU A 23 1.374 -6.788 -0.655 1.00 0.00 C ATOM 0 H LEU A 23 -1.510 -7.787 2.758 1.00 0.00 H new ATOM 0 HA LEU A 23 1.263 -8.114 3.046 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -0.637 -6.396 1.490 1.00 0.00 H new ATOM 0 HB3 LEU A 23 1.007 -5.800 1.607 1.00 0.00 H new ATOM 0 HG LEU A 23 1.589 -8.285 0.837 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -0.070 -9.073 -0.790 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -0.732 -9.041 0.862 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -1.171 -7.764 -0.297 1.00 0.00 H new ATOM 0 HD21 LEU A 23 1.662 -7.453 -1.469 1.00 0.00 H new ATOM 0 HD22 LEU A 23 0.618 -6.087 -1.009 1.00 0.00 H new ATOM 0 HD23 LEU A 23 2.249 -6.236 -0.311 1.00 0.00 H new ATOM 327 N VAL A 24 2.204 -6.120 4.286 1.00 0.00 N ATOM 328 CA VAL A 24 2.624 -5.049 5.139 1.00 0.00 C ATOM 329 C VAL A 24 2.782 -3.819 4.272 1.00 0.00 C ATOM 330 O VAL A 24 2.121 -3.721 3.240 1.00 0.00 O ATOM 331 CB VAL A 24 3.896 -5.440 5.883 1.00 0.00 C ATOM 332 CG1 VAL A 24 4.225 -4.449 6.993 1.00 0.00 C ATOM 333 CG2 VAL A 24 3.692 -6.836 6.438 1.00 0.00 C ATOM 0 H VAL A 24 2.941 -6.744 3.959 1.00 0.00 H new ATOM 0 HA VAL A 24 1.889 -4.831 5.914 1.00 0.00 H new ATOM 0 HB VAL A 24 4.745 -5.424 5.199 1.00 0.00 H new ATOM 0 HG11 VAL A 24 5.138 -4.761 7.501 1.00 0.00 H new ATOM 0 HG12 VAL A 24 4.369 -3.457 6.564 1.00 0.00 H new ATOM 0 HG13 VAL A 24 3.404 -4.419 7.709 1.00 0.00 H new ATOM 0 HG21 VAL A 24 4.586 -7.147 6.978 1.00 0.00 H new ATOM 0 HG22 VAL A 24 2.840 -6.837 7.117 1.00 0.00 H new ATOM 0 HG23 VAL A 24 3.503 -7.529 5.618 1.00 0.00 H new ATOM 343 N GLU A 25 3.650 -2.908 4.623 1.00 0.00 N ATOM 344 CA GLU A 25 3.857 -1.763 3.827 1.00 0.00 C ATOM 345 C GLU A 25 5.323 -1.766 3.552 1.00 0.00 C ATOM 346 O GLU A 25 6.102 -2.283 4.354 1.00 0.00 O ATOM 347 CB GLU A 25 3.433 -0.490 4.559 1.00 0.00 C ATOM 348 CG GLU A 25 1.964 -0.476 4.953 1.00 0.00 C ATOM 349 CD GLU A 25 1.245 0.775 4.488 1.00 0.00 C ATOM 350 OE1 GLU A 25 1.518 1.859 5.046 1.00 0.00 O ATOM 351 OE2 GLU A 25 0.409 0.671 3.565 1.00 0.00 O ATOM 0 H GLU A 25 4.222 -2.952 5.466 1.00 0.00 H new ATOM 0 HA GLU A 25 3.263 -1.783 2.913 1.00 0.00 H new ATOM 0 HB2 GLU A 25 4.042 -0.376 5.456 1.00 0.00 H new ATOM 0 HB3 GLU A 25 3.638 0.371 3.923 1.00 0.00 H new ATOM 0 HG2 GLU A 25 1.471 -1.352 4.531 1.00 0.00 H new ATOM 0 HG3 GLU A 25 1.882 -0.555 6.037 1.00 0.00 H new ATOM 358 N ASP A 26 5.719 -1.229 2.447 1.00 0.00 N ATOM 359 CA ASP A 26 7.108 -1.220 2.111 1.00 0.00 C ATOM 360 C ASP A 26 7.607 -2.621 1.776 1.00 0.00 C ATOM 361 O ASP A 26 6.856 -3.593 1.816 1.00 0.00 O ATOM 362 CB ASP A 26 7.943 -0.604 3.231 1.00 0.00 C ATOM 363 CG ASP A 26 8.901 0.453 2.719 1.00 0.00 C ATOM 364 OD1 ASP A 26 8.474 1.294 1.901 1.00 0.00 O ATOM 365 OD2 ASP A 26 10.077 0.438 3.136 1.00 0.00 O ATOM 0 H ASP A 26 5.104 -0.791 1.761 1.00 0.00 H new ATOM 0 HA ASP A 26 7.224 -0.600 1.222 1.00 0.00 H new ATOM 0 HB2 ASP A 26 7.280 -0.161 3.974 1.00 0.00 H new ATOM 0 HB3 ASP A 26 8.507 -1.389 3.735 1.00 0.00 H new ATOM 370 N TYR A 27 8.882 -2.704 1.449 1.00 0.00 N ATOM 371 CA TYR A 27 9.536 -3.955 1.092 1.00 0.00 C ATOM 372 C TYR A 27 10.932 -3.630 0.629 1.00 0.00 C ATOM 373 O TYR A 27 11.179 -3.461 -0.565 1.00 0.00 O ATOM 374 CB TYR A 27 8.795 -4.683 -0.028 1.00 0.00 C ATOM 375 CG TYR A 27 9.500 -5.936 -0.503 1.00 0.00 C ATOM 376 CD1 TYR A 27 10.126 -6.788 0.398 1.00 0.00 C ATOM 377 CD2 TYR A 27 9.544 -6.263 -1.853 1.00 0.00 C ATOM 378 CE1 TYR A 27 10.776 -7.930 -0.032 1.00 0.00 C ATOM 379 CE2 TYR A 27 10.191 -7.404 -2.291 1.00 0.00 C ATOM 380 CZ TYR A 27 10.804 -8.233 -1.377 1.00 0.00 C ATOM 381 OH TYR A 27 11.451 -9.369 -1.810 1.00 0.00 O ATOM 0 H TYR A 27 9.504 -1.896 1.422 1.00 0.00 H new ATOM 0 HA TYR A 27 9.544 -4.610 1.963 1.00 0.00 H new ATOM 0 HB2 TYR A 27 7.796 -4.947 0.320 1.00 0.00 H new ATOM 0 HB3 TYR A 27 8.670 -4.004 -0.871 1.00 0.00 H new ATOM 0 HD1 TYR A 27 10.105 -6.554 1.452 1.00 0.00 H new ATOM 0 HD2 TYR A 27 9.065 -5.615 -2.572 1.00 0.00 H new ATOM 0 HE1 TYR A 27 11.259 -8.581 0.681 1.00 0.00 H new ATOM 0 HE2 TYR A 27 10.216 -7.644 -3.344 1.00 0.00 H new ATOM 0 HH TYR A 27 11.377 -9.436 -2.785 1.00 0.00 H new ATOM 391 N ARG A 28 11.845 -3.492 1.588 1.00 0.00 N ATOM 392 CA ARG A 28 13.213 -3.126 1.271 1.00 0.00 C ATOM 393 C ARG A 28 13.193 -1.743 0.640 1.00 0.00 C ATOM 394 O ARG A 28 13.863 -1.486 -0.361 1.00 0.00 O ATOM 395 CB ARG A 28 13.832 -4.145 0.311 1.00 0.00 C ATOM 396 CG ARG A 28 14.561 -5.283 1.011 1.00 0.00 C ATOM 397 CD ARG A 28 15.584 -4.769 2.014 1.00 0.00 C ATOM 398 NE ARG A 28 16.325 -3.615 1.507 1.00 0.00 N ATOM 399 CZ ARG A 28 16.983 -2.758 2.285 1.00 0.00 C ATOM 400 NH1 ARG A 28 16.998 -2.920 3.602 1.00 0.00 N ATOM 401 NH2 ARG A 28 17.629 -1.734 1.743 1.00 0.00 N ATOM 0 H ARG A 28 11.659 -3.628 2.582 1.00 0.00 H new ATOM 0 HA ARG A 28 13.819 -3.117 2.177 1.00 0.00 H new ATOM 0 HB2 ARG A 28 13.046 -4.562 -0.318 1.00 0.00 H new ATOM 0 HB3 ARG A 28 14.530 -3.631 -0.350 1.00 0.00 H new ATOM 0 HG2 ARG A 28 13.837 -5.917 1.523 1.00 0.00 H new ATOM 0 HG3 ARG A 28 15.061 -5.905 0.269 1.00 0.00 H new ATOM 0 HD2 ARG A 28 15.077 -4.495 2.939 1.00 0.00 H new ATOM 0 HD3 ARG A 28 16.283 -5.568 2.259 1.00 0.00 H new ATOM 0 HE ARG A 28 16.339 -3.457 0.499 1.00 0.00 H new ATOM 0 HH11 ARG A 28 16.503 -3.705 4.025 1.00 0.00 H new ATOM 0 HH12 ARG A 28 17.504 -2.259 4.191 1.00 0.00 H new ATOM 0 HH21 ARG A 28 17.621 -1.604 0.731 1.00 0.00 H new ATOM 0 HH22 ARG A 28 18.133 -1.077 2.338 1.00 0.00 H new ATOM 415 N ALA A 29 12.366 -0.871 1.217 1.00 0.00 N ATOM 416 CA ALA A 29 12.179 0.479 0.708 1.00 0.00 C ATOM 417 C ALA A 29 11.278 0.413 -0.515 1.00 0.00 C ATOM 418 O ALA A 29 11.683 0.775 -1.622 1.00 0.00 O ATOM 419 CB ALA A 29 13.515 1.128 0.365 1.00 0.00 C ATOM 0 H ALA A 29 11.811 -1.083 2.046 1.00 0.00 H new ATOM 0 HA ALA A 29 11.713 1.096 1.476 1.00 0.00 H new ATOM 0 HB1 ALA A 29 13.344 2.136 -0.013 1.00 0.00 H new ATOM 0 HB2 ALA A 29 14.136 1.177 1.259 1.00 0.00 H new ATOM 0 HB3 ALA A 29 14.022 0.536 -0.397 1.00 0.00 H new ATOM 425 N GLY A 30 10.061 -0.096 -0.315 1.00 0.00 N ATOM 426 CA GLY A 30 9.143 -0.247 -1.423 1.00 0.00 C ATOM 427 C GLY A 30 7.669 -0.056 -1.075 1.00 0.00 C ATOM 428 O GLY A 30 7.300 0.800 -0.271 1.00 0.00 O ATOM 0 H GLY A 30 9.702 -0.403 0.589 1.00 0.00 H new ATOM 0 HA2 GLY A 30 9.413 0.470 -2.198 1.00 0.00 H new ATOM 0 HA3 GLY A 30 9.273 -1.242 -1.849 1.00 0.00 H new ATOM 432 N ASP A 31 6.843 -0.865 -1.737 1.00 0.00 N ATOM 433 CA ASP A 31 5.383 -0.831 -1.577 1.00 0.00 C ATOM 434 C ASP A 31 4.900 -1.917 -0.614 1.00 0.00 C ATOM 435 O ASP A 31 5.659 -2.433 0.198 1.00 0.00 O ATOM 436 CB ASP A 31 4.695 -0.965 -2.944 1.00 0.00 C ATOM 437 CG ASP A 31 5.598 -0.598 -4.112 1.00 0.00 C ATOM 438 OD1 ASP A 31 6.543 0.193 -3.911 1.00 0.00 O ATOM 439 OD2 ASP A 31 5.348 -1.088 -5.233 1.00 0.00 O ATOM 0 H ASP A 31 7.165 -1.567 -2.403 1.00 0.00 H new ATOM 0 HA ASP A 31 5.113 0.132 -1.144 1.00 0.00 H new ATOM 0 HB2 ASP A 31 4.349 -1.991 -3.070 1.00 0.00 H new ATOM 0 HB3 ASP A 31 3.812 -0.327 -2.962 1.00 0.00 H new ATOM 444 N MET A 32 3.625 -2.257 -0.690 1.00 0.00 N ATOM 445 CA MET A 32 3.064 -3.270 0.186 1.00 0.00 C ATOM 446 C MET A 32 3.630 -4.642 -0.156 1.00 0.00 C ATOM 447 O MET A 32 3.568 -5.086 -1.290 1.00 0.00 O ATOM 448 CB MET A 32 1.555 -3.271 0.059 1.00 0.00 C ATOM 449 CG MET A 32 0.906 -2.017 0.621 1.00 0.00 C ATOM 450 SD MET A 32 -0.418 -1.388 -0.427 1.00 0.00 S ATOM 451 CE MET A 32 0.065 0.329 -0.589 1.00 0.00 C ATOM 0 H MET A 32 2.961 -1.848 -1.347 1.00 0.00 H new ATOM 0 HA MET A 32 3.334 -3.040 1.217 1.00 0.00 H new ATOM 0 HB2 MET A 32 1.285 -3.372 -0.992 1.00 0.00 H new ATOM 0 HB3 MET A 32 1.154 -4.143 0.576 1.00 0.00 H new ATOM 0 HG2 MET A 32 0.507 -2.232 1.612 1.00 0.00 H new ATOM 0 HG3 MET A 32 1.665 -1.244 0.744 1.00 0.00 H new ATOM 0 HE1 MET A 32 -0.514 0.796 -1.385 1.00 0.00 H new ATOM 0 HE2 MET A 32 -0.123 0.850 0.350 1.00 0.00 H new ATOM 0 HE3 MET A 32 1.126 0.387 -0.830 1.00 0.00 H new ATOM 461 N ILE A 33 4.184 -5.285 0.837 1.00 0.00 N ATOM 462 CA ILE A 33 4.798 -6.590 0.708 1.00 0.00 C ATOM 463 C ILE A 33 3.913 -7.648 1.353 1.00 0.00 C ATOM 464 O ILE A 33 3.370 -7.433 2.430 1.00 0.00 O ATOM 465 CB ILE A 33 6.161 -6.485 1.414 1.00 0.00 C ATOM 466 CG1 ILE A 33 7.143 -7.570 0.988 1.00 0.00 C ATOM 467 CG2 ILE A 33 5.967 -6.465 2.917 1.00 0.00 C ATOM 468 CD1 ILE A 33 6.597 -8.959 1.123 1.00 0.00 C ATOM 0 H ILE A 33 4.224 -4.910 1.785 1.00 0.00 H new ATOM 0 HA ILE A 33 4.926 -6.884 -0.334 1.00 0.00 H new ATOM 0 HB ILE A 33 6.615 -5.544 1.103 1.00 0.00 H new ATOM 0 HG12 ILE A 33 7.431 -7.401 -0.050 1.00 0.00 H new ATOM 0 HG13 ILE A 33 8.049 -7.485 1.588 1.00 0.00 H new ATOM 0 HG21 ILE A 33 6.937 -6.391 3.408 1.00 0.00 H new ATOM 0 HG22 ILE A 33 5.354 -5.607 3.193 1.00 0.00 H new ATOM 0 HG23 ILE A 33 5.470 -7.383 3.232 1.00 0.00 H new ATOM 0 HD11 ILE A 33 7.350 -9.679 0.802 1.00 0.00 H new ATOM 0 HD12 ILE A 33 6.335 -9.147 2.164 1.00 0.00 H new ATOM 0 HD13 ILE A 33 5.708 -9.062 0.501 1.00 0.00 H new ATOM 480 N CYS A 34 3.807 -8.802 0.723 1.00 0.00 N ATOM 481 CA CYS A 34 3.039 -9.897 1.263 1.00 0.00 C ATOM 482 C CYS A 34 4.002 -10.914 1.826 1.00 0.00 C ATOM 483 O CYS A 34 4.658 -11.610 1.065 1.00 0.00 O ATOM 484 CB CYS A 34 2.237 -10.492 0.146 1.00 0.00 C ATOM 485 SG CYS A 34 0.869 -11.548 0.668 1.00 0.00 S ATOM 0 H CYS A 34 4.250 -9.002 -0.174 1.00 0.00 H new ATOM 0 HA CYS A 34 2.366 -9.567 2.054 1.00 0.00 H new ATOM 0 HB2 CYS A 34 1.839 -9.683 -0.466 1.00 0.00 H new ATOM 0 HB3 CYS A 34 2.904 -11.074 -0.490 1.00 0.00 H new ATOM 490 N PRO A 35 4.114 -11.007 3.157 1.00 0.00 N ATOM 491 CA PRO A 35 5.054 -11.920 3.805 1.00 0.00 C ATOM 492 C PRO A 35 4.956 -13.363 3.340 1.00 0.00 C ATOM 493 O PRO A 35 5.840 -14.160 3.641 1.00 0.00 O ATOM 494 CB PRO A 35 4.718 -11.815 5.300 1.00 0.00 C ATOM 495 CG PRO A 35 3.438 -11.053 5.386 1.00 0.00 C ATOM 496 CD PRO A 35 3.342 -10.227 4.137 1.00 0.00 C ATOM 0 HA PRO A 35 6.077 -11.636 3.558 1.00 0.00 H new ATOM 0 HB2 PRO A 35 4.613 -12.804 5.746 1.00 0.00 H new ATOM 0 HB3 PRO A 35 5.513 -11.303 5.843 1.00 0.00 H new ATOM 0 HG2 PRO A 35 2.589 -11.731 5.467 1.00 0.00 H new ATOM 0 HG3 PRO A 35 3.425 -10.418 6.272 1.00 0.00 H new ATOM 0 HD2 PRO A 35 2.307 -10.094 3.821 1.00 0.00 H new ATOM 0 HD3 PRO A 35 3.762 -9.231 4.280 1.00 0.00 H new ATOM 504 N GLU A 36 3.935 -13.705 2.574 1.00 0.00 N ATOM 505 CA GLU A 36 3.821 -15.073 2.095 1.00 0.00 C ATOM 506 C GLU A 36 4.303 -15.220 0.670 1.00 0.00 C ATOM 507 O GLU A 36 5.221 -15.988 0.420 1.00 0.00 O ATOM 508 CB GLU A 36 2.420 -15.602 2.253 1.00 0.00 C ATOM 509 CG GLU A 36 2.093 -16.057 3.666 1.00 0.00 C ATOM 510 CD GLU A 36 2.267 -17.551 3.853 1.00 0.00 C ATOM 511 OE1 GLU A 36 3.355 -18.068 3.525 1.00 0.00 O ATOM 512 OE2 GLU A 36 1.314 -18.203 4.329 1.00 0.00 O ATOM 0 H GLU A 36 3.191 -13.074 2.276 1.00 0.00 H new ATOM 0 HA GLU A 36 4.477 -15.679 2.720 1.00 0.00 H new ATOM 0 HB2 GLU A 36 1.713 -14.826 1.958 1.00 0.00 H new ATOM 0 HB3 GLU A 36 2.278 -16.439 1.570 1.00 0.00 H new ATOM 0 HG2 GLU A 36 2.735 -15.529 4.371 1.00 0.00 H new ATOM 0 HG3 GLU A 36 1.065 -15.782 3.903 1.00 0.00 H new ATOM 519 N CYS A 37 3.808 -14.419 -0.258 1.00 0.00 N ATOM 520 CA CYS A 37 4.360 -14.499 -1.597 1.00 0.00 C ATOM 521 C CYS A 37 5.428 -13.452 -1.664 1.00 0.00 C ATOM 522 O CYS A 37 6.403 -13.590 -2.371 1.00 0.00 O ATOM 523 CB CYS A 37 3.335 -14.356 -2.734 1.00 0.00 C ATOM 524 SG CYS A 37 2.165 -12.990 -2.573 1.00 0.00 S ATOM 0 H CYS A 37 3.062 -13.738 -0.121 1.00 0.00 H new ATOM 0 HA CYS A 37 4.755 -15.502 -1.761 1.00 0.00 H new ATOM 0 HB2 CYS A 37 3.876 -14.237 -3.672 1.00 0.00 H new ATOM 0 HB3 CYS A 37 2.771 -15.286 -2.808 1.00 0.00 H new ATOM 0 HG CYS A 37 0.965 -13.413 -2.837 1.00 0.00 H new ATOM 529 N GLY A 38 5.210 -12.403 -0.889 1.00 0.00 N ATOM 530 CA GLY A 38 6.134 -11.303 -0.796 1.00 0.00 C ATOM 531 C GLY A 38 5.999 -10.339 -1.952 1.00 0.00 C ATOM 532 O GLY A 38 6.966 -9.724 -2.398 1.00 0.00 O ATOM 0 H GLY A 38 4.380 -12.297 -0.306 1.00 0.00 H new ATOM 0 HA2 GLY A 38 5.967 -10.770 0.140 1.00 0.00 H new ATOM 0 HA3 GLY A 38 7.153 -11.689 -0.765 1.00 0.00 H new ATOM 536 N LEU A 39 4.775 -10.248 -2.438 1.00 0.00 N ATOM 537 CA LEU A 39 4.459 -9.391 -3.564 1.00 0.00 C ATOM 538 C LEU A 39 4.789 -7.947 -3.238 1.00 0.00 C ATOM 539 O LEU A 39 5.566 -7.685 -2.309 1.00 0.00 O ATOM 540 CB LEU A 39 3.007 -9.555 -4.012 1.00 0.00 C ATOM 541 CG LEU A 39 1.955 -8.927 -3.103 1.00 0.00 C ATOM 542 CD1 LEU A 39 1.305 -7.729 -3.777 1.00 0.00 C ATOM 543 CD2 LEU A 39 0.913 -9.964 -2.753 1.00 0.00 C ATOM 0 H LEU A 39 3.977 -10.763 -2.066 1.00 0.00 H new ATOM 0 HA LEU A 39 5.079 -9.697 -4.406 1.00 0.00 H new ATOM 0 HB2 LEU A 39 2.903 -9.124 -5.008 1.00 0.00 H new ATOM 0 HB3 LEU A 39 2.793 -10.620 -4.102 1.00 0.00 H new ATOM 0 HG LEU A 39 2.438 -8.577 -2.191 1.00 0.00 H new ATOM 0 HD11 LEU A 39 0.558 -7.297 -3.110 1.00 0.00 H new ATOM 0 HD12 LEU A 39 2.066 -6.981 -4.003 1.00 0.00 H new ATOM 0 HD13 LEU A 39 0.824 -8.048 -4.702 1.00 0.00 H new ATOM 0 HD21 LEU A 39 0.160 -9.518 -2.103 1.00 0.00 H new ATOM 0 HD22 LEU A 39 0.438 -10.325 -3.665 1.00 0.00 H new ATOM 0 HD23 LEU A 39 1.389 -10.798 -2.237 1.00 0.00 H new ATOM 555 N VAL A 40 4.151 -7.021 -3.954 1.00 0.00 N ATOM 556 CA VAL A 40 4.344 -5.596 -3.741 1.00 0.00 C ATOM 557 C VAL A 40 3.169 -4.811 -4.338 1.00 0.00 C ATOM 558 O VAL A 40 2.786 -5.039 -5.485 1.00 0.00 O ATOM 559 CB VAL A 40 5.669 -5.111 -4.379 1.00 0.00 C ATOM 560 CG1 VAL A 40 5.773 -3.595 -4.335 1.00 0.00 C ATOM 561 CG2 VAL A 40 6.868 -5.741 -3.683 1.00 0.00 C ATOM 0 H VAL A 40 3.487 -7.243 -4.696 1.00 0.00 H new ATOM 0 HA VAL A 40 4.393 -5.420 -2.666 1.00 0.00 H new ATOM 0 HB VAL A 40 5.669 -5.425 -5.423 1.00 0.00 H new ATOM 0 HG11 VAL A 40 6.713 -3.281 -4.789 1.00 0.00 H new ATOM 0 HG12 VAL A 40 4.940 -3.157 -4.885 1.00 0.00 H new ATOM 0 HG13 VAL A 40 5.741 -3.258 -3.299 1.00 0.00 H new ATOM 0 HG21 VAL A 40 7.787 -5.385 -4.149 1.00 0.00 H new ATOM 0 HG22 VAL A 40 6.864 -5.463 -2.629 1.00 0.00 H new ATOM 0 HG23 VAL A 40 6.812 -6.826 -3.773 1.00 0.00 H new ATOM 571 N VAL A 41 2.608 -3.885 -3.563 1.00 0.00 N ATOM 572 CA VAL A 41 1.486 -3.072 -4.038 1.00 0.00 C ATOM 573 C VAL A 41 1.644 -1.620 -3.606 1.00 0.00 C ATOM 574 O VAL A 41 2.098 -1.339 -2.499 1.00 0.00 O ATOM 575 CB VAL A 41 0.114 -3.585 -3.548 1.00 0.00 C ATOM 576 CG1 VAL A 41 -0.945 -3.355 -4.614 1.00 0.00 C ATOM 577 CG2 VAL A 41 0.172 -5.049 -3.174 1.00 0.00 C ATOM 0 H VAL A 41 2.908 -3.678 -2.610 1.00 0.00 H new ATOM 0 HA VAL A 41 1.508 -3.150 -5.125 1.00 0.00 H new ATOM 0 HB VAL A 41 -0.153 -3.023 -2.653 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -1.907 -3.721 -4.256 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -1.019 -2.289 -4.829 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -0.669 -3.890 -5.523 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -0.810 -5.377 -2.834 1.00 0.00 H new ATOM 0 HG22 VAL A 41 0.469 -5.635 -4.044 1.00 0.00 H new ATOM 0 HG23 VAL A 41 0.899 -5.192 -2.375 1.00 0.00 H new ATOM 587 N GLY A 42 1.253 -0.704 -4.480 1.00 0.00 N ATOM 588 CA GLY A 42 1.355 0.697 -4.177 1.00 0.00 C ATOM 589 C GLY A 42 2.505 1.316 -4.917 1.00 0.00 C ATOM 590 O GLY A 42 3.081 0.688 -5.804 1.00 0.00 O ATOM 0 H GLY A 42 0.865 -0.915 -5.399 1.00 0.00 H new ATOM 0 HA2 GLY A 42 0.428 1.202 -4.448 1.00 0.00 H new ATOM 0 HA3 GLY A 42 1.490 0.833 -3.104 1.00 0.00 H new ATOM 594 N ASP A 43 2.844 2.538 -4.551 1.00 0.00 N ATOM 595 CA ASP A 43 3.942 3.258 -5.180 1.00 0.00 C ATOM 596 C ASP A 43 3.438 4.184 -6.285 1.00 0.00 C ATOM 597 O ASP A 43 4.158 5.079 -6.728 1.00 0.00 O ATOM 598 CB ASP A 43 4.998 2.306 -5.751 1.00 0.00 C ATOM 599 CG ASP A 43 6.367 2.952 -5.842 1.00 0.00 C ATOM 600 OD1 ASP A 43 6.779 3.611 -4.865 1.00 0.00 O ATOM 601 OD2 ASP A 43 7.027 2.798 -6.892 1.00 0.00 O ATOM 0 H ASP A 43 2.370 3.060 -3.813 1.00 0.00 H new ATOM 0 HA ASP A 43 4.407 3.858 -4.398 1.00 0.00 H new ATOM 0 HB2 ASP A 43 5.059 1.417 -5.124 1.00 0.00 H new ATOM 0 HB3 ASP A 43 4.688 1.976 -6.742 1.00 0.00 H new ATOM 606 N ARG A 44 2.202 3.969 -6.729 1.00 0.00 N ATOM 607 CA ARG A 44 1.615 4.792 -7.785 1.00 0.00 C ATOM 608 C ARG A 44 1.804 6.278 -7.494 1.00 0.00 C ATOM 609 O ARG A 44 1.988 6.676 -6.343 1.00 0.00 O ATOM 610 CB ARG A 44 0.126 4.477 -7.938 1.00 0.00 C ATOM 611 CG ARG A 44 -0.515 5.143 -9.146 1.00 0.00 C ATOM 612 CD ARG A 44 -2.016 4.897 -9.192 1.00 0.00 C ATOM 613 NE ARG A 44 -2.777 6.144 -9.176 1.00 0.00 N ATOM 614 CZ ARG A 44 -3.110 6.797 -8.064 1.00 0.00 C ATOM 615 NH1 ARG A 44 -2.755 6.327 -6.875 1.00 0.00 N ATOM 616 NH2 ARG A 44 -3.802 7.926 -8.142 1.00 0.00 N ATOM 0 H ARG A 44 1.589 3.235 -6.376 1.00 0.00 H new ATOM 0 HA ARG A 44 2.129 4.557 -8.717 1.00 0.00 H new ATOM 0 HB2 ARG A 44 -0.002 3.398 -8.018 1.00 0.00 H new ATOM 0 HB3 ARG A 44 -0.399 4.795 -7.037 1.00 0.00 H new ATOM 0 HG2 ARG A 44 -0.322 6.215 -9.115 1.00 0.00 H new ATOM 0 HG3 ARG A 44 -0.055 4.763 -10.058 1.00 0.00 H new ATOM 0 HD2 ARG A 44 -2.263 4.333 -10.091 1.00 0.00 H new ATOM 0 HD3 ARG A 44 -2.309 4.283 -8.340 1.00 0.00 H new ATOM 0 HE ARG A 44 -3.071 6.538 -10.070 1.00 0.00 H new ATOM 0 HH11 ARG A 44 -2.223 5.459 -6.808 1.00 0.00 H new ATOM 0 HH12 ARG A 44 -3.014 6.833 -6.028 1.00 0.00 H new ATOM 0 HH21 ARG A 44 -4.078 8.293 -9.053 1.00 0.00 H new ATOM 0 HH22 ARG A 44 -4.058 8.427 -7.291 1.00 0.00 H new ATOM 630 N VAL A 45 1.759 7.094 -8.543 1.00 0.00 N ATOM 631 CA VAL A 45 1.927 8.537 -8.400 1.00 0.00 C ATOM 632 C VAL A 45 0.948 9.112 -7.382 1.00 0.00 C ATOM 633 O VAL A 45 -0.179 9.471 -7.724 1.00 0.00 O ATOM 634 CB VAL A 45 1.733 9.262 -9.746 1.00 0.00 C ATOM 635 CG1 VAL A 45 2.136 10.724 -9.628 1.00 0.00 C ATOM 636 CG2 VAL A 45 2.526 8.571 -10.845 1.00 0.00 C ATOM 0 H VAL A 45 1.608 6.781 -9.502 1.00 0.00 H new ATOM 0 HA VAL A 45 2.946 8.700 -8.049 1.00 0.00 H new ATOM 0 HB VAL A 45 0.676 9.220 -10.011 1.00 0.00 H new ATOM 0 HG11 VAL A 45 1.992 11.220 -10.588 1.00 0.00 H new ATOM 0 HG12 VAL A 45 1.520 11.211 -8.872 1.00 0.00 H new ATOM 0 HG13 VAL A 45 3.185 10.790 -9.339 1.00 0.00 H new ATOM 0 HG21 VAL A 45 2.376 9.097 -11.788 1.00 0.00 H new ATOM 0 HG22 VAL A 45 3.586 8.579 -10.589 1.00 0.00 H new ATOM 0 HG23 VAL A 45 2.185 7.541 -10.947 1.00 0.00 H new ATOM 646 N ILE A 46 1.385 9.193 -6.130 1.00 0.00 N ATOM 647 CA ILE A 46 0.547 9.724 -5.061 1.00 0.00 C ATOM 648 C ILE A 46 1.308 10.751 -4.226 1.00 0.00 C ATOM 649 O ILE A 46 2.124 10.396 -3.375 1.00 0.00 O ATOM 650 CB ILE A 46 0.034 8.597 -4.141 1.00 0.00 C ATOM 651 CG1 ILE A 46 -0.887 9.166 -3.058 1.00 0.00 C ATOM 652 CG2 ILE A 46 1.198 7.847 -3.513 1.00 0.00 C ATOM 653 CD1 ILE A 46 -1.962 8.201 -2.609 1.00 0.00 C ATOM 0 H ILE A 46 2.314 8.898 -5.830 1.00 0.00 H new ATOM 0 HA ILE A 46 -0.306 10.210 -5.534 1.00 0.00 H new ATOM 0 HB ILE A 46 -0.539 7.894 -4.746 1.00 0.00 H new ATOM 0 HG12 ILE A 46 -0.286 9.454 -2.196 1.00 0.00 H new ATOM 0 HG13 ILE A 46 -1.359 10.073 -3.434 1.00 0.00 H new ATOM 0 HG21 ILE A 46 0.816 7.056 -2.868 1.00 0.00 H new ATOM 0 HG22 ILE A 46 1.814 7.409 -4.298 1.00 0.00 H new ATOM 0 HG23 ILE A 46 1.800 8.538 -2.923 1.00 0.00 H new ATOM 0 HD11 ILE A 46 -2.576 8.672 -1.841 1.00 0.00 H new ATOM 0 HD12 ILE A 46 -2.588 7.932 -3.460 1.00 0.00 H new ATOM 0 HD13 ILE A 46 -1.498 7.303 -2.202 1.00 0.00 H new ATOM 665 N ASP A 47 1.034 12.028 -4.478 1.00 0.00 N ATOM 666 CA ASP A 47 1.691 13.110 -3.752 1.00 0.00 C ATOM 667 C ASP A 47 1.164 14.466 -4.207 1.00 0.00 C ATOM 668 O ASP A 47 1.401 14.887 -5.339 1.00 0.00 O ATOM 669 CB ASP A 47 3.205 13.044 -3.955 1.00 0.00 C ATOM 670 CG ASP A 47 3.973 13.618 -2.781 1.00 0.00 C ATOM 671 OD1 ASP A 47 3.535 14.652 -2.233 1.00 0.00 O ATOM 672 OD2 ASP A 47 5.012 13.033 -2.407 1.00 0.00 O ATOM 0 H ASP A 47 0.362 12.339 -5.179 1.00 0.00 H new ATOM 0 HA ASP A 47 1.469 12.990 -2.692 1.00 0.00 H new ATOM 0 HB2 ASP A 47 3.503 12.007 -4.108 1.00 0.00 H new ATOM 0 HB3 ASP A 47 3.471 13.589 -4.861 1.00 0.00 H new ATOM 677 N VAL A 48 0.447 15.147 -3.318 1.00 0.00 N ATOM 678 CA VAL A 48 -0.114 16.455 -3.632 1.00 0.00 C ATOM 679 C VAL A 48 0.934 17.554 -3.473 1.00 0.00 C ATOM 680 O VAL A 48 1.442 18.085 -4.462 1.00 0.00 O ATOM 681 CB VAL A 48 -1.329 16.775 -2.738 1.00 0.00 C ATOM 682 CG1 VAL A 48 -1.970 18.091 -3.154 1.00 0.00 C ATOM 683 CG2 VAL A 48 -2.341 15.641 -2.791 1.00 0.00 C ATOM 0 H VAL A 48 0.241 14.814 -2.376 1.00 0.00 H new ATOM 0 HA VAL A 48 -0.441 16.421 -4.671 1.00 0.00 H new ATOM 0 HB VAL A 48 -0.983 16.877 -1.709 1.00 0.00 H new ATOM 0 HG11 VAL A 48 -2.825 18.298 -2.511 1.00 0.00 H new ATOM 0 HG12 VAL A 48 -1.241 18.896 -3.060 1.00 0.00 H new ATOM 0 HG13 VAL A 48 -2.303 18.022 -4.190 1.00 0.00 H new ATOM 0 HG21 VAL A 48 -3.192 15.883 -2.155 1.00 0.00 H new ATOM 0 HG22 VAL A 48 -2.682 15.506 -3.817 1.00 0.00 H new ATOM 0 HG23 VAL A 48 -1.875 14.721 -2.439 1.00 0.00 H new ATOM 693 N GLY A 49 1.256 17.891 -2.226 1.00 0.00 N ATOM 694 CA GLY A 49 2.244 18.924 -1.965 1.00 0.00 C ATOM 695 C GLY A 49 1.968 20.207 -2.727 1.00 0.00 C ATOM 696 O GLY A 49 2.331 20.332 -3.896 1.00 0.00 O ATOM 0 H GLY A 49 0.850 17.467 -1.392 1.00 0.00 H new ATOM 0 HA2 GLY A 49 2.265 19.139 -0.897 1.00 0.00 H new ATOM 0 HA3 GLY A 49 3.232 18.552 -2.235 1.00 0.00 H new ATOM 700 N SER A 50 1.326 21.162 -2.062 1.00 0.00 N ATOM 701 CA SER A 50 1.003 22.440 -2.685 1.00 0.00 C ATOM 702 C SER A 50 0.942 23.554 -1.645 1.00 0.00 C ATOM 703 O SER A 50 0.124 24.468 -1.748 1.00 0.00 O ATOM 704 CB SER A 50 -0.331 22.347 -3.428 1.00 0.00 C ATOM 705 OG SER A 50 -0.666 23.584 -4.032 1.00 0.00 O ATOM 0 H SER A 50 1.020 21.075 -1.093 1.00 0.00 H new ATOM 0 HA SER A 50 1.793 22.677 -3.398 1.00 0.00 H new ATOM 0 HB2 SER A 50 -0.273 21.570 -4.191 1.00 0.00 H new ATOM 0 HB3 SER A 50 -1.118 22.053 -2.733 1.00 0.00 H new ATOM 0 HG SER A 50 -0.629 24.297 -3.360 1.00 0.00 H new ATOM 711 N GLU A 51 1.813 23.472 -0.645 1.00 0.00 N ATOM 712 CA GLU A 51 1.857 24.474 0.412 1.00 0.00 C ATOM 713 C GLU A 51 3.287 24.942 0.661 1.00 0.00 C ATOM 714 O GLU A 51 3.672 25.211 1.799 1.00 0.00 O ATOM 715 CB GLU A 51 1.262 23.910 1.704 1.00 0.00 C ATOM 716 CG GLU A 51 -0.136 23.339 1.530 1.00 0.00 C ATOM 717 CD GLU A 51 -1.205 24.209 2.164 1.00 0.00 C ATOM 718 OE1 GLU A 51 -1.282 24.242 3.410 1.00 0.00 O ATOM 719 OE2 GLU A 51 -1.964 24.856 1.414 1.00 0.00 O ATOM 0 H GLU A 51 2.497 22.722 -0.545 1.00 0.00 H new ATOM 0 HA GLU A 51 1.264 25.330 0.090 1.00 0.00 H new ATOM 0 HB2 GLU A 51 1.919 23.129 2.087 1.00 0.00 H new ATOM 0 HB3 GLU A 51 1.233 24.699 2.456 1.00 0.00 H new ATOM 0 HG2 GLU A 51 -0.348 23.226 0.467 1.00 0.00 H new ATOM 0 HG3 GLU A 51 -0.175 22.343 1.971 1.00 0.00 H new ATOM 726 N TRP A 52 4.069 25.037 -0.414 1.00 0.00 N ATOM 727 CA TRP A 52 5.462 25.472 -0.327 1.00 0.00 C ATOM 728 C TRP A 52 6.316 24.450 0.420 1.00 0.00 C ATOM 729 O TRP A 52 7.235 23.862 -0.151 1.00 0.00 O ATOM 730 CB TRP A 52 5.561 26.839 0.356 1.00 0.00 C ATOM 731 CG TRP A 52 5.078 27.967 -0.503 1.00 0.00 C ATOM 732 CD1 TRP A 52 5.573 28.342 -1.718 1.00 0.00 C ATOM 733 CD2 TRP A 52 4.002 28.868 -0.212 1.00 0.00 C ATOM 734 NE1 TRP A 52 4.872 29.421 -2.202 1.00 0.00 N ATOM 735 CE2 TRP A 52 3.903 29.762 -1.296 1.00 0.00 C ATOM 736 CE3 TRP A 52 3.114 29.004 0.858 1.00 0.00 C ATOM 737 CZ2 TRP A 52 2.951 30.778 -1.338 1.00 0.00 C ATOM 738 CZ3 TRP A 52 2.170 30.013 0.814 1.00 0.00 C ATOM 739 CH2 TRP A 52 2.094 30.888 -0.277 1.00 0.00 C ATOM 0 H TRP A 52 3.759 24.817 -1.360 1.00 0.00 H new ATOM 0 HA TRP A 52 5.844 25.558 -1.344 1.00 0.00 H new ATOM 0 HB2 TRP A 52 4.980 26.819 1.278 1.00 0.00 H new ATOM 0 HB3 TRP A 52 6.598 27.023 0.636 1.00 0.00 H new ATOM 0 HD1 TRP A 52 6.396 27.861 -2.226 1.00 0.00 H new ATOM 0 HE1 TRP A 52 5.045 29.891 -3.091 1.00 0.00 H new ATOM 0 HE3 TRP A 52 3.164 28.334 1.703 1.00 0.00 H new ATOM 0 HZ2 TRP A 52 2.891 31.455 -2.178 1.00 0.00 H new ATOM 0 HZ3 TRP A 52 1.479 30.129 1.636 1.00 0.00 H new ATOM 0 HH2 TRP A 52 1.344 31.665 -0.281 1.00 0.00 H new ATOM 750 N ARG A 53 6.010 24.245 1.700 1.00 0.00 N ATOM 751 CA ARG A 53 6.748 23.294 2.528 1.00 0.00 C ATOM 752 C ARG A 53 8.104 23.864 2.933 1.00 0.00 C ATOM 753 O ARG A 53 9.059 23.835 2.155 1.00 0.00 O ATOM 754 CB ARG A 53 6.938 21.965 1.790 1.00 0.00 C ATOM 755 CG ARG A 53 7.085 20.769 2.717 1.00 0.00 C ATOM 756 CD ARG A 53 8.360 20.857 3.541 1.00 0.00 C ATOM 757 NE ARG A 53 8.569 19.660 4.353 1.00 0.00 N ATOM 758 CZ ARG A 53 9.383 19.611 5.405 1.00 0.00 C ATOM 759 NH1 ARG A 53 10.064 20.688 5.777 1.00 0.00 N ATOM 760 NH2 ARG A 53 9.516 18.483 6.088 1.00 0.00 N ATOM 0 H ARG A 53 5.254 24.726 2.187 1.00 0.00 H new ATOM 0 HA ARG A 53 6.163 23.113 3.430 1.00 0.00 H new ATOM 0 HB2 ARG A 53 6.086 21.800 1.131 1.00 0.00 H new ATOM 0 HB3 ARG A 53 7.822 22.034 1.157 1.00 0.00 H new ATOM 0 HG2 ARG A 53 6.223 20.715 3.382 1.00 0.00 H new ATOM 0 HG3 ARG A 53 7.093 19.851 2.130 1.00 0.00 H new ATOM 0 HD2 ARG A 53 9.212 20.998 2.877 1.00 0.00 H new ATOM 0 HD3 ARG A 53 8.313 21.732 4.190 1.00 0.00 H new ATOM 0 HE ARG A 53 8.061 18.813 4.099 1.00 0.00 H new ATOM 0 HH11 ARG A 53 9.965 21.559 5.256 1.00 0.00 H new ATOM 0 HH12 ARG A 53 10.686 20.644 6.584 1.00 0.00 H new ATOM 0 HH21 ARG A 53 8.995 17.652 5.807 1.00 0.00 H new ATOM 0 HH22 ARG A 53 10.140 18.445 6.894 1.00 0.00 H new ATOM 774 N THR A 54 8.180 24.381 4.154 1.00 0.00 N ATOM 775 CA THR A 54 9.416 24.958 4.667 1.00 0.00 C ATOM 776 C THR A 54 9.375 25.064 6.189 1.00 0.00 C ATOM 777 O THR A 54 8.333 24.850 6.808 1.00 0.00 O ATOM 778 CB THR A 54 9.652 26.339 4.055 1.00 0.00 C ATOM 779 OG1 THR A 54 9.135 26.399 2.737 1.00 0.00 O ATOM 780 CG2 THR A 54 11.114 26.725 3.992 1.00 0.00 C ATOM 0 H THR A 54 7.398 24.412 4.808 1.00 0.00 H new ATOM 0 HA THR A 54 10.239 24.300 4.387 1.00 0.00 H new ATOM 0 HB THR A 54 9.137 27.038 4.714 1.00 0.00 H new ATOM 0 HG1 THR A 54 9.396 25.592 2.246 1.00 0.00 H new ATOM 0 HG21 THR A 54 11.210 27.716 3.547 1.00 0.00 H new ATOM 0 HG22 THR A 54 11.531 26.737 4.999 1.00 0.00 H new ATOM 0 HG23 THR A 54 11.656 26.000 3.384 1.00 0.00 H new ATOM 788 N PHE A 55 10.516 25.394 6.785 1.00 0.00 N ATOM 789 CA PHE A 55 10.609 25.528 8.235 1.00 0.00 C ATOM 790 C PHE A 55 10.794 26.989 8.635 1.00 0.00 C ATOM 791 O PHE A 55 11.739 27.337 9.343 1.00 0.00 O ATOM 792 CB PHE A 55 11.767 24.685 8.775 1.00 0.00 C ATOM 793 CG PHE A 55 13.013 24.764 7.937 1.00 0.00 C ATOM 794 CD1 PHE A 55 13.947 25.764 8.152 1.00 0.00 C ATOM 795 CD2 PHE A 55 13.249 23.835 6.936 1.00 0.00 C ATOM 796 CE1 PHE A 55 15.092 25.838 7.384 1.00 0.00 C ATOM 797 CE2 PHE A 55 14.393 23.905 6.164 1.00 0.00 C ATOM 798 CZ PHE A 55 15.316 24.907 6.389 1.00 0.00 C ATOM 0 H PHE A 55 11.388 25.573 6.288 1.00 0.00 H new ATOM 0 HA PHE A 55 9.676 25.167 8.669 1.00 0.00 H new ATOM 0 HB2 PHE A 55 12.000 25.011 9.789 1.00 0.00 H new ATOM 0 HB3 PHE A 55 11.448 23.645 8.840 1.00 0.00 H new ATOM 0 HD1 PHE A 55 13.778 26.494 8.929 1.00 0.00 H new ATOM 0 HD2 PHE A 55 12.531 23.048 6.757 1.00 0.00 H new ATOM 0 HE1 PHE A 55 15.812 26.623 7.561 1.00 0.00 H new ATOM 0 HE2 PHE A 55 14.565 23.177 5.385 1.00 0.00 H new ATOM 0 HZ PHE A 55 16.212 24.963 5.788 1.00 0.00 H new ATOM 808 N SER A 56 9.881 27.841 8.178 1.00 0.00 N ATOM 809 CA SER A 56 9.942 29.266 8.488 1.00 0.00 C ATOM 810 C SER A 56 11.224 29.887 7.945 1.00 0.00 C ATOM 811 O SER A 56 11.978 29.241 7.216 1.00 0.00 O ATOM 812 CB SER A 56 9.856 29.484 9.999 1.00 0.00 C ATOM 813 OG SER A 56 9.180 28.411 10.634 1.00 0.00 O ATOM 0 H SER A 56 9.091 27.570 7.592 1.00 0.00 H new ATOM 0 HA SER A 56 9.093 29.753 8.008 1.00 0.00 H new ATOM 0 HB2 SER A 56 10.860 29.581 10.413 1.00 0.00 H new ATOM 0 HB3 SER A 56 9.335 30.419 10.205 1.00 0.00 H new ATOM 0 HG SER A 56 9.141 28.575 11.599 1.00 0.00 H new ATOM 819 N ASN A 57 11.466 31.143 8.306 1.00 0.00 N ATOM 820 CA ASN A 57 12.658 31.852 7.855 1.00 0.00 C ATOM 821 C ASN A 57 13.544 32.234 9.037 1.00 0.00 C ATOM 822 O ASN A 57 13.085 32.289 10.177 1.00 0.00 O ATOM 823 CB ASN A 57 12.264 33.105 7.069 1.00 0.00 C ATOM 824 CG ASN A 57 13.096 33.285 5.814 1.00 0.00 C ATOM 825 OD1 ASN A 57 13.864 32.402 5.431 1.00 0.00 O ATOM 826 ND2 ASN A 57 12.948 34.435 5.166 1.00 0.00 N ATOM 0 H ASN A 57 10.853 31.691 8.909 1.00 0.00 H new ATOM 0 HA ASN A 57 13.223 31.186 7.203 1.00 0.00 H new ATOM 0 HB2 ASN A 57 11.210 33.044 6.797 1.00 0.00 H new ATOM 0 HB3 ASN A 57 12.379 33.982 7.707 1.00 0.00 H new ATOM 0 HD21 ASN A 57 13.482 34.614 4.316 1.00 0.00 H new ATOM 0 HD22 ASN A 57 12.300 35.139 5.519 1.00 0.00 H new ATOM 833 N ASP A 58 14.815 32.499 8.754 1.00 0.00 N ATOM 834 CA ASP A 58 15.765 32.878 9.794 1.00 0.00 C ATOM 835 C ASP A 58 15.765 34.387 10.008 1.00 0.00 C ATOM 836 O ASP A 58 15.949 34.866 11.128 1.00 0.00 O ATOM 837 CB ASP A 58 17.172 32.403 9.425 1.00 0.00 C ATOM 838 CG ASP A 58 18.181 32.677 10.523 1.00 0.00 C ATOM 839 OD1 ASP A 58 18.303 31.838 11.440 1.00 0.00 O ATOM 840 OD2 ASP A 58 18.850 33.730 10.466 1.00 0.00 O ATOM 0 H ASP A 58 15.211 32.458 7.815 1.00 0.00 H new ATOM 0 HA ASP A 58 15.459 32.398 10.724 1.00 0.00 H new ATOM 0 HB2 ASP A 58 17.148 31.334 9.216 1.00 0.00 H new ATOM 0 HB3 ASP A 58 17.492 32.900 8.509 1.00 0.00 H new ATOM 845 N LYS A 59 15.556 35.134 8.928 1.00 0.00 N ATOM 846 CA LYS A 59 15.533 36.590 8.998 1.00 0.00 C ATOM 847 C LYS A 59 14.105 37.115 8.888 1.00 0.00 C ATOM 848 O LYS A 59 13.144 36.345 8.931 1.00 0.00 O ATOM 849 CB LYS A 59 16.398 37.189 7.887 1.00 0.00 C ATOM 850 CG LYS A 59 17.773 37.634 8.362 1.00 0.00 C ATOM 851 CD LYS A 59 18.884 36.984 7.551 1.00 0.00 C ATOM 852 CE LYS A 59 19.304 35.650 8.146 1.00 0.00 C ATOM 853 NZ LYS A 59 18.915 34.506 7.275 1.00 0.00 N ATOM 0 H LYS A 59 15.400 34.754 7.994 1.00 0.00 H new ATOM 0 HA LYS A 59 15.938 36.890 9.964 1.00 0.00 H new ATOM 0 HB2 LYS A 59 16.518 36.452 7.093 1.00 0.00 H new ATOM 0 HB3 LYS A 59 15.878 38.043 7.453 1.00 0.00 H new ATOM 0 HG2 LYS A 59 17.852 38.718 8.284 1.00 0.00 H new ATOM 0 HG3 LYS A 59 17.894 37.380 9.415 1.00 0.00 H new ATOM 0 HD2 LYS A 59 18.547 36.836 6.525 1.00 0.00 H new ATOM 0 HD3 LYS A 59 19.744 37.652 7.511 1.00 0.00 H new ATOM 0 HE2 LYS A 59 20.384 35.643 8.294 1.00 0.00 H new ATOM 0 HE3 LYS A 59 18.847 35.530 9.128 1.00 0.00 H new ATOM 0 HZ1 LYS A 59 19.219 33.615 7.716 1.00 0.00 H new ATOM 0 HZ2 LYS A 59 17.882 34.497 7.154 1.00 0.00 H new ATOM 0 HZ3 LYS A 59 19.372 34.606 6.346 1.00 0.00 H new