USER MOD reduce.3.24.130724 H: found=0, std=0, add=332, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 331 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 69 THR OG1 : rot 180:sc= 0 USER MOD Set 1.2: A 75 LYS NZ :NH3+ -161:sc= 0.404 (180deg=-0.466!) USER MOD Set 2.1: A 66 ASN : amide:sc= -4.3! C(o=-46!,f=-46!) USER MOD Set 2.2: A 78 ASN : amide:sc= -42! C(o=-46!,f=-58!) USER MOD Single : A 11 THR OG1 : rot -110:sc= -0.195! USER MOD Single : A 13 GLN : amide:sc= -3.74! C(o=-3.7!,f=-5.7!) USER MOD Single : A 15 ASN : amide:sc= -17.4! C(o=-17!,f=-14!) USER MOD Single : A 19 SER OG : rot 44:sc= 0.622 USER MOD Single : A 20 GLN : amide:sc= -3.38! C(o=-3.4!,f=-3.5!) USER MOD Single : A 27 GLN : amide:sc= -4.83! C(o=-4.8!,f=-3.2!) USER MOD Single : A 29 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 59 CYS SG : rot 180:sc= 0 USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 64 SER OG : rot 180:sc= 0 USER MOD Single : A 65 TYR OH : rot 180:sc= 0 USER MOD Single : A 71 MET CE :methyl -158:sc= -3.93! (180deg=-6.12!) USER MOD Single : A 79 HIS : no HE2:sc= -27.6! C(o=-28!,f=-29!) USER MOD Single : A 80 THR OG1 : rot -47:sc= -0.312 USER MOD Single : A 83 HIS : no HD1:sc= -5.31 K(o=-5.3,f=-4.4!) USER MOD Single : A 84 CYS SG : rot 15:sc= 0.658 USER MOD ----------------------------------------------------------------- ATOM 123 N CYS A 10 0.116 6.371 5.872 1.00 0.00 N ATOM 124 CA CYS A 10 -0.421 5.014 5.898 1.00 0.00 C ATOM 125 C CYS A 10 -1.941 5.044 5.944 1.00 0.00 C ATOM 126 O CYS A 10 -2.545 5.107 7.016 1.00 0.00 O ATOM 127 CB CYS A 10 0.135 4.228 7.084 1.00 0.00 C ATOM 128 SG CYS A 10 -0.232 2.444 7.032 1.00 0.00 S ATOM 0 HA CYS A 10 -0.111 4.510 4.983 1.00 0.00 H new ATOM 0 HB2 CYS A 10 1.216 4.365 7.122 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -0.272 4.645 8.005 1.00 0.00 H new ATOM 133 N THR A 11 -2.549 5.008 4.767 1.00 0.00 N ATOM 134 CA THR A 11 -3.997 5.041 4.646 1.00 0.00 C ATOM 135 C THR A 11 -4.409 4.647 3.238 1.00 0.00 C ATOM 136 O THR A 11 -3.605 4.108 2.479 1.00 0.00 O ATOM 137 CB THR A 11 -4.515 6.442 4.966 1.00 0.00 C ATOM 138 OG1 THR A 11 -5.883 6.567 4.617 1.00 0.00 O ATOM 139 CG2 THR A 11 -3.753 7.531 4.243 1.00 0.00 C ATOM 0 H THR A 11 -2.056 4.955 3.876 1.00 0.00 H new ATOM 0 HA THR A 11 -4.428 4.332 5.354 1.00 0.00 H new ATOM 0 HB THR A 11 -4.374 6.568 6.040 1.00 0.00 H new ATOM 0 HG1 THR A 11 -5.970 7.162 3.843 1.00 0.00 H new ATOM 0 HG21 THR A 11 -4.167 8.503 4.510 1.00 0.00 H new ATOM 0 HG22 THR A 11 -2.702 7.492 4.530 1.00 0.00 H new ATOM 0 HG23 THR A 11 -3.840 7.383 3.167 1.00 0.00 H new ATOM 147 N LEU A 12 -5.654 4.930 2.889 1.00 0.00 N ATOM 148 CA LEU A 12 -6.158 4.611 1.563 1.00 0.00 C ATOM 149 C LEU A 12 -6.152 5.837 0.678 1.00 0.00 C ATOM 150 O LEU A 12 -6.548 6.925 1.096 1.00 0.00 O ATOM 151 CB LEU A 12 -7.563 4.031 1.641 1.00 0.00 C ATOM 152 CG LEU A 12 -7.630 2.598 2.156 1.00 0.00 C ATOM 153 CD1 LEU A 12 -6.726 2.443 3.364 1.00 0.00 C ATOM 154 CD2 LEU A 12 -9.065 2.238 2.501 1.00 0.00 C ATOM 0 H LEU A 12 -6.333 5.379 3.504 1.00 0.00 H new ATOM 0 HA LEU A 12 -5.497 3.862 1.127 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -8.168 4.665 2.289 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -8.013 4.068 0.649 1.00 0.00 H new ATOM 0 HG LEU A 12 -7.285 1.917 1.379 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -6.778 1.417 3.728 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -5.699 2.677 3.082 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -7.050 3.124 4.151 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -9.105 1.212 2.868 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -9.434 2.914 3.272 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -9.687 2.329 1.611 1.00 0.00 H new ATOM 166 N GLN A 13 -5.697 5.656 -0.549 1.00 0.00 N ATOM 167 CA GLN A 13 -5.641 6.758 -1.491 1.00 0.00 C ATOM 168 C GLN A 13 -6.739 6.649 -2.517 1.00 0.00 C ATOM 169 O GLN A 13 -6.493 6.618 -3.721 1.00 0.00 O ATOM 170 CB GLN A 13 -4.303 6.816 -2.179 1.00 0.00 C ATOM 171 CG GLN A 13 -3.234 7.498 -1.346 1.00 0.00 C ATOM 172 CD GLN A 13 -2.063 7.992 -2.174 1.00 0.00 C ATOM 173 OE1 GLN A 13 -2.075 7.910 -3.402 1.00 0.00 O ATOM 174 NE2 GLN A 13 -1.042 8.511 -1.500 1.00 0.00 N ATOM 0 H GLN A 13 -5.364 4.764 -0.914 1.00 0.00 H new ATOM 0 HA GLN A 13 -5.782 7.678 -0.924 1.00 0.00 H new ATOM 0 HB2 GLN A 13 -3.979 5.803 -2.416 1.00 0.00 H new ATOM 0 HB3 GLN A 13 -4.411 7.346 -3.125 1.00 0.00 H new ATOM 0 HG2 GLN A 13 -3.677 8.340 -0.815 1.00 0.00 H new ATOM 0 HG3 GLN A 13 -2.870 6.801 -0.591 1.00 0.00 H new ATOM 0 HE21 GLN A 13 -1.075 8.559 -0.482 1.00 0.00 H new ATOM 0 HE22 GLN A 13 -0.226 8.861 -2.001 1.00 0.00 H new ATOM 183 N GLU A 14 -7.940 6.586 -1.999 1.00 0.00 N ATOM 184 CA GLU A 14 -9.151 6.472 -2.802 1.00 0.00 C ATOM 185 C GLU A 14 -8.835 6.438 -4.281 1.00 0.00 C ATOM 186 O GLU A 14 -8.206 7.340 -4.833 1.00 0.00 O ATOM 187 CB GLU A 14 -10.117 7.610 -2.516 1.00 0.00 C ATOM 188 CG GLU A 14 -11.507 7.387 -3.097 1.00 0.00 C ATOM 189 CD GLU A 14 -12.430 8.568 -2.863 1.00 0.00 C ATOM 190 OE1 GLU A 14 -13.051 8.631 -1.781 1.00 0.00 O ATOM 191 OE2 GLU A 14 -12.535 9.427 -3.763 1.00 0.00 O ATOM 0 H GLU A 14 -8.116 6.612 -0.995 1.00 0.00 H new ATOM 0 HA GLU A 14 -9.624 5.531 -2.523 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -10.200 7.743 -1.437 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -9.707 8.535 -2.921 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -11.424 7.201 -4.168 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -11.945 6.494 -2.651 1.00 0.00 H new ATOM 198 N ASN A 15 -9.284 5.377 -4.900 1.00 0.00 N ATOM 199 CA ASN A 15 -9.079 5.152 -6.316 1.00 0.00 C ATOM 200 C ASN A 15 -9.544 6.339 -7.148 1.00 0.00 C ATOM 201 O ASN A 15 -10.739 6.622 -7.229 1.00 0.00 O ATOM 202 CB ASN A 15 -9.824 3.904 -6.736 1.00 0.00 C ATOM 203 CG ASN A 15 -8.974 2.954 -7.541 1.00 0.00 C ATOM 204 OD1 ASN A 15 -7.820 3.242 -7.861 1.00 0.00 O ATOM 205 ND2 ASN A 15 -9.551 1.813 -7.871 1.00 0.00 N ATOM 0 H ASN A 15 -9.808 4.635 -4.435 1.00 0.00 H new ATOM 0 HA ASN A 15 -8.010 5.027 -6.491 1.00 0.00 H new ATOM 0 HB2 ASN A 15 -10.191 3.390 -5.848 1.00 0.00 H new ATOM 0 HB3 ASN A 15 -10.697 4.189 -7.323 1.00 0.00 H new ATOM 0 HD21 ASN A 15 -9.037 1.121 -8.417 1.00 0.00 H new ATOM 0 HD22 ASN A 15 -10.510 1.624 -7.580 1.00 0.00 H new ATOM 212 N PRO A 16 -8.602 7.044 -7.791 1.00 0.00 N ATOM 213 CA PRO A 16 -8.918 8.197 -8.632 1.00 0.00 C ATOM 214 C PRO A 16 -9.466 7.773 -9.989 1.00 0.00 C ATOM 215 O PRO A 16 -9.436 8.537 -10.953 1.00 0.00 O ATOM 216 CB PRO A 16 -7.567 8.890 -8.790 1.00 0.00 C ATOM 217 CG PRO A 16 -6.566 7.790 -8.687 1.00 0.00 C ATOM 218 CD PRO A 16 -7.155 6.762 -7.754 1.00 0.00 C ATOM 0 HA PRO A 16 -9.688 8.834 -8.197 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -7.495 9.403 -9.749 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -7.413 9.640 -8.014 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -6.365 7.355 -9.666 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -5.617 8.164 -8.303 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -6.936 5.747 -8.087 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -6.754 6.860 -6.745 1.00 0.00 H new ATOM 226 N PHE A 17 -9.962 6.543 -10.049 1.00 0.00 N ATOM 227 CA PHE A 17 -10.520 5.991 -11.273 1.00 0.00 C ATOM 228 C PHE A 17 -11.913 5.444 -11.019 1.00 0.00 C ATOM 229 O PHE A 17 -12.879 5.820 -11.682 1.00 0.00 O ATOM 230 CB PHE A 17 -9.631 4.864 -11.790 1.00 0.00 C ATOM 231 CG PHE A 17 -10.073 4.318 -13.115 1.00 0.00 C ATOM 232 CD1 PHE A 17 -9.662 4.916 -14.293 1.00 0.00 C ATOM 233 CD2 PHE A 17 -10.902 3.210 -13.180 1.00 0.00 C ATOM 234 CE1 PHE A 17 -10.068 4.418 -15.516 1.00 0.00 C ATOM 235 CE2 PHE A 17 -11.312 2.706 -14.399 1.00 0.00 C ATOM 236 CZ PHE A 17 -10.894 3.312 -15.569 1.00 0.00 C ATOM 0 H PHE A 17 -9.988 5.905 -9.254 1.00 0.00 H new ATOM 0 HA PHE A 17 -10.574 6.788 -12.015 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -8.608 5.230 -11.879 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -9.618 4.056 -11.058 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -9.017 5.781 -14.256 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -11.231 2.735 -12.268 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -9.740 4.893 -16.429 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -11.957 1.841 -14.438 1.00 0.00 H new ATOM 0 HZ PHE A 17 -11.213 2.921 -16.524 1.00 0.00 H new ATOM 246 N PHE A 18 -11.999 4.545 -10.049 1.00 0.00 N ATOM 247 CA PHE A 18 -13.261 3.927 -9.689 1.00 0.00 C ATOM 248 C PHE A 18 -14.182 4.937 -9.022 1.00 0.00 C ATOM 249 O PHE A 18 -15.404 4.790 -9.046 1.00 0.00 O ATOM 250 CB PHE A 18 -13.018 2.745 -8.755 1.00 0.00 C ATOM 251 CG PHE A 18 -13.947 1.596 -9.005 1.00 0.00 C ATOM 252 CD1 PHE A 18 -15.253 1.641 -8.555 1.00 0.00 C ATOM 253 CD2 PHE A 18 -13.519 0.483 -9.708 1.00 0.00 C ATOM 254 CE1 PHE A 18 -16.122 0.593 -8.798 1.00 0.00 C ATOM 255 CE2 PHE A 18 -14.382 -0.567 -9.960 1.00 0.00 C ATOM 256 CZ PHE A 18 -15.686 -0.512 -9.502 1.00 0.00 C ATOM 0 H PHE A 18 -11.203 4.228 -9.496 1.00 0.00 H new ATOM 0 HA PHE A 18 -13.742 3.569 -10.599 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -11.989 2.404 -8.871 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -13.130 3.077 -7.723 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -15.599 2.505 -8.007 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -12.500 0.434 -10.063 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -17.139 0.639 -8.438 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -14.039 -1.429 -10.513 1.00 0.00 H new ATOM 0 HZ PHE A 18 -16.362 -1.332 -9.695 1.00 0.00 H new ATOM 266 N SER A 19 -13.585 5.963 -8.427 1.00 0.00 N ATOM 267 CA SER A 19 -14.353 6.999 -7.754 1.00 0.00 C ATOM 268 C SER A 19 -15.642 7.279 -8.513 1.00 0.00 C ATOM 269 O SER A 19 -15.629 7.876 -9.590 1.00 0.00 O ATOM 270 CB SER A 19 -13.527 8.277 -7.622 1.00 0.00 C ATOM 271 OG SER A 19 -13.102 8.747 -8.889 1.00 0.00 O ATOM 0 H SER A 19 -12.574 6.098 -8.398 1.00 0.00 H new ATOM 0 HA SER A 19 -14.606 6.646 -6.754 1.00 0.00 H new ATOM 0 HB2 SER A 19 -14.119 9.046 -7.126 1.00 0.00 H new ATOM 0 HB3 SER A 19 -12.658 8.088 -6.991 1.00 0.00 H new ATOM 0 HG SER A 19 -13.847 8.695 -9.524 1.00 0.00 H new ATOM 277 N GLN A 20 -16.752 6.826 -7.948 1.00 0.00 N ATOM 278 CA GLN A 20 -18.058 7.005 -8.573 1.00 0.00 C ATOM 279 C GLN A 20 -19.061 7.615 -7.600 1.00 0.00 C ATOM 280 O GLN A 20 -18.823 7.661 -6.393 1.00 0.00 O ATOM 281 CB GLN A 20 -18.581 5.659 -9.077 1.00 0.00 C ATOM 282 CG GLN A 20 -18.748 5.597 -10.585 1.00 0.00 C ATOM 283 CD GLN A 20 -17.520 6.085 -11.329 1.00 0.00 C ATOM 284 OE1 GLN A 20 -16.390 5.866 -10.894 1.00 0.00 O ATOM 285 NE2 GLN A 20 -17.737 6.753 -12.456 1.00 0.00 N ATOM 0 H GLN A 20 -16.776 6.331 -7.057 1.00 0.00 H new ATOM 0 HA GLN A 20 -17.939 7.691 -9.412 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -17.895 4.872 -8.763 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -19.541 5.452 -8.605 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -18.963 4.570 -10.881 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -19.608 6.200 -10.877 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -18.691 6.911 -12.779 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -16.949 7.108 -12.998 1.00 0.00 H new ATOM 294 N PRO A 21 -20.206 8.085 -8.121 1.00 0.00 N ATOM 295 CA PRO A 21 -21.265 8.687 -7.304 1.00 0.00 C ATOM 296 C PRO A 21 -21.816 7.699 -6.286 1.00 0.00 C ATOM 297 O PRO A 21 -22.993 7.340 -6.324 1.00 0.00 O ATOM 298 CB PRO A 21 -22.348 9.061 -8.324 1.00 0.00 C ATOM 299 CG PRO A 21 -21.649 9.086 -9.641 1.00 0.00 C ATOM 300 CD PRO A 21 -20.561 8.056 -9.547 1.00 0.00 C ATOM 0 HA PRO A 21 -20.904 9.538 -6.727 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -23.159 8.333 -8.322 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -22.789 10.031 -8.093 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -22.338 8.854 -10.453 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -21.236 10.074 -9.846 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -20.909 7.071 -9.857 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -19.710 8.307 -10.181 1.00 0.00 H new ATOM 308 N GLY A 22 -20.951 7.256 -5.385 1.00 0.00 N ATOM 309 CA GLY A 22 -21.356 6.303 -4.372 1.00 0.00 C ATOM 310 C GLY A 22 -20.375 5.160 -4.235 1.00 0.00 C ATOM 311 O GLY A 22 -20.625 4.204 -3.500 1.00 0.00 O ATOM 0 H GLY A 22 -19.973 7.541 -5.338 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -21.452 6.813 -3.414 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -22.340 5.906 -4.622 1.00 0.00 H new ATOM 315 N ALA A 23 -19.255 5.254 -4.943 1.00 0.00 N ATOM 316 CA ALA A 23 -18.242 4.214 -4.891 1.00 0.00 C ATOM 317 C ALA A 23 -16.875 4.755 -5.232 1.00 0.00 C ATOM 318 O ALA A 23 -16.494 4.891 -6.395 1.00 0.00 O ATOM 319 CB ALA A 23 -18.623 3.066 -5.806 1.00 0.00 C ATOM 0 H ALA A 23 -19.029 6.037 -5.556 1.00 0.00 H new ATOM 0 HA ALA A 23 -18.192 3.839 -3.869 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -17.856 2.293 -5.758 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -19.579 2.649 -5.488 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -18.708 3.430 -6.830 1.00 0.00 H new ATOM 325 N PRO A 24 -16.144 5.095 -4.181 1.00 0.00 N ATOM 326 CA PRO A 24 -14.823 5.662 -4.240 1.00 0.00 C ATOM 327 C PRO A 24 -13.741 4.684 -3.825 1.00 0.00 C ATOM 328 O PRO A 24 -13.251 4.730 -2.700 1.00 0.00 O ATOM 329 CB PRO A 24 -14.974 6.765 -3.203 1.00 0.00 C ATOM 330 CG PRO A 24 -15.935 6.212 -2.181 1.00 0.00 C ATOM 331 CD PRO A 24 -16.574 4.997 -2.793 1.00 0.00 C ATOM 0 HA PRO A 24 -14.519 5.977 -5.238 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -14.015 7.013 -2.749 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -15.360 7.680 -3.653 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -15.412 5.951 -1.261 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -16.689 6.954 -1.919 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -16.230 4.075 -2.324 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -17.660 5.017 -2.700 1.00 0.00 H new ATOM 339 N ILE A 25 -13.380 3.804 -4.743 1.00 0.00 N ATOM 340 CA ILE A 25 -12.365 2.812 -4.498 1.00 0.00 C ATOM 341 C ILE A 25 -11.132 3.394 -3.811 1.00 0.00 C ATOM 342 O ILE A 25 -11.137 4.547 -3.387 1.00 0.00 O ATOM 343 CB ILE A 25 -12.005 2.136 -5.816 1.00 0.00 C ATOM 344 CG1 ILE A 25 -13.208 1.345 -6.286 1.00 0.00 C ATOM 345 CG2 ILE A 25 -10.830 1.209 -5.624 1.00 0.00 C ATOM 346 CD1 ILE A 25 -13.847 0.603 -5.148 1.00 0.00 C ATOM 0 H ILE A 25 -13.787 3.763 -5.678 1.00 0.00 H new ATOM 0 HA ILE A 25 -12.766 2.071 -3.806 1.00 0.00 H new ATOM 0 HB ILE A 25 -11.732 2.888 -6.556 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -13.936 2.019 -6.739 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -12.903 0.639 -7.059 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -10.583 0.733 -6.573 1.00 0.00 H new ATOM 0 HG22 ILE A 25 -9.971 1.779 -5.270 1.00 0.00 H new ATOM 0 HG23 ILE A 25 -11.086 0.445 -4.890 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -14.708 0.044 -5.516 1.00 0.00 H new ATOM 0 HD12 ILE A 25 -13.125 -0.088 -4.713 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -14.173 1.313 -4.388 1.00 0.00 H new ATOM 358 N LEU A 26 -10.105 2.563 -3.631 1.00 0.00 N ATOM 359 CA LEU A 26 -8.910 2.971 -2.909 1.00 0.00 C ATOM 360 C LEU A 26 -7.653 2.283 -3.363 1.00 0.00 C ATOM 361 O LEU A 26 -7.544 1.767 -4.472 1.00 0.00 O ATOM 362 CB LEU A 26 -9.141 2.613 -1.469 1.00 0.00 C ATOM 363 CG LEU A 26 -10.586 2.264 -1.203 1.00 0.00 C ATOM 364 CD1 LEU A 26 -10.709 1.235 -0.101 1.00 0.00 C ATOM 365 CD2 LEU A 26 -11.383 3.512 -0.872 1.00 0.00 C ATOM 0 H LEU A 26 -10.081 1.604 -3.977 1.00 0.00 H new ATOM 0 HA LEU A 26 -8.758 4.036 -3.084 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -8.507 1.769 -1.198 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -8.846 3.449 -0.835 1.00 0.00 H new ATOM 0 HG LEU A 26 -10.999 1.824 -2.111 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -11.761 1.005 0.066 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -10.181 0.327 -0.391 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -10.274 1.631 0.817 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -12.422 3.241 -0.683 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -10.965 3.986 0.016 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -11.336 4.207 -1.710 1.00 0.00 H new ATOM 377 N GLN A 27 -6.707 2.297 -2.450 1.00 0.00 N ATOM 378 CA GLN A 27 -5.408 1.686 -2.666 1.00 0.00 C ATOM 379 C GLN A 27 -4.397 2.201 -1.643 1.00 0.00 C ATOM 380 O GLN A 27 -3.579 3.074 -1.934 1.00 0.00 O ATOM 381 CB GLN A 27 -4.948 1.958 -4.097 1.00 0.00 C ATOM 382 CG GLN A 27 -3.439 1.960 -4.274 1.00 0.00 C ATOM 383 CD GLN A 27 -2.885 3.349 -4.516 1.00 0.00 C ATOM 384 OE1 GLN A 27 -1.879 3.738 -3.926 1.00 0.00 O ATOM 385 NE2 GLN A 27 -3.540 4.106 -5.390 1.00 0.00 N ATOM 0 H GLN A 27 -6.814 2.733 -1.534 1.00 0.00 H new ATOM 0 HA GLN A 27 -5.486 0.607 -2.530 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -5.379 1.204 -4.755 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -5.342 2.923 -4.417 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -2.972 1.536 -3.385 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -3.174 1.316 -5.112 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -4.371 3.743 -5.857 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -3.212 5.050 -5.594 1.00 0.00 H new ATOM 394 N CYS A 28 -4.494 1.655 -0.432 1.00 0.00 N ATOM 395 CA CYS A 28 -3.634 2.035 0.686 1.00 0.00 C ATOM 396 C CYS A 28 -2.295 2.602 0.231 1.00 0.00 C ATOM 397 O CYS A 28 -1.466 1.886 -0.331 1.00 0.00 O ATOM 398 CB CYS A 28 -3.369 0.848 1.617 1.00 0.00 C ATOM 399 SG CYS A 28 -3.677 1.208 3.380 1.00 0.00 S ATOM 0 H CYS A 28 -5.175 0.933 -0.198 1.00 0.00 H new ATOM 0 HA CYS A 28 -4.178 2.813 1.221 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -3.998 0.012 1.312 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -2.334 0.529 1.497 1.00 0.00 H new ATOM 404 N MET A 29 -2.074 3.881 0.507 1.00 0.00 N ATOM 405 CA MET A 29 -0.813 4.527 0.157 1.00 0.00 C ATOM 406 C MET A 29 -0.337 5.426 1.294 1.00 0.00 C ATOM 407 O MET A 29 -0.967 6.438 1.600 1.00 0.00 O ATOM 408 CB MET A 29 -0.949 5.341 -1.129 1.00 0.00 C ATOM 409 CG MET A 29 0.313 5.330 -1.975 1.00 0.00 C ATOM 410 SD MET A 29 -0.004 5.661 -3.718 1.00 0.00 S ATOM 411 CE MET A 29 1.181 4.559 -4.485 1.00 0.00 C ATOM 0 H MET A 29 -2.748 4.491 0.970 1.00 0.00 H new ATOM 0 HA MET A 29 -0.074 3.743 -0.008 1.00 0.00 H new ATOM 0 HB2 MET A 29 -1.777 4.945 -1.717 1.00 0.00 H new ATOM 0 HB3 MET A 29 -1.201 6.371 -0.876 1.00 0.00 H new ATOM 0 HG2 MET A 29 1.008 6.076 -1.590 1.00 0.00 H new ATOM 0 HG3 MET A 29 0.800 4.360 -1.878 1.00 0.00 H new ATOM 0 HE1 MET A 29 1.110 4.646 -5.569 1.00 0.00 H new ATOM 0 HE2 MET A 29 2.188 4.827 -4.165 1.00 0.00 H new ATOM 0 HE3 MET A 29 0.968 3.532 -4.189 1.00 0.00 H new ATOM 874 N CYS A 59 3.991 -2.985 5.826 1.00 0.00 N ATOM 875 CA CYS A 59 3.257 -2.405 4.706 1.00 0.00 C ATOM 876 C CYS A 59 1.777 -2.243 5.041 1.00 0.00 C ATOM 877 O CYS A 59 1.163 -3.132 5.631 1.00 0.00 O ATOM 878 CB CYS A 59 3.412 -3.278 3.460 1.00 0.00 C ATOM 879 SG CYS A 59 5.132 -3.464 2.886 1.00 0.00 S ATOM 0 HA CYS A 59 3.675 -1.418 4.509 1.00 0.00 H new ATOM 0 HB2 CYS A 59 3.002 -4.266 3.669 1.00 0.00 H new ATOM 0 HB3 CYS A 59 2.816 -2.850 2.654 1.00 0.00 H new ATOM 0 HG CYS A 59 5.157 -4.221 1.829 1.00 0.00 H new ATOM 884 N CYS A 60 1.206 -1.103 4.650 1.00 0.00 N ATOM 885 CA CYS A 60 -0.207 -0.828 4.899 1.00 0.00 C ATOM 886 C CYS A 60 -1.083 -1.725 4.037 1.00 0.00 C ATOM 887 O CYS A 60 -1.775 -1.253 3.134 1.00 0.00 O ATOM 888 CB CYS A 60 -0.530 0.639 4.608 1.00 0.00 C ATOM 889 SG CYS A 60 0.662 1.820 5.319 1.00 0.00 S ATOM 0 H CYS A 60 1.700 -0.357 4.160 1.00 0.00 H new ATOM 0 HA CYS A 60 -0.411 -1.033 5.950 1.00 0.00 H new ATOM 0 HB2 CYS A 60 -0.568 0.784 3.528 1.00 0.00 H new ATOM 0 HB3 CYS A 60 -1.524 0.865 4.995 1.00 0.00 H new ATOM 894 N VAL A 61 -1.041 -3.021 4.313 1.00 0.00 N ATOM 895 CA VAL A 61 -1.825 -3.984 3.556 1.00 0.00 C ATOM 896 C VAL A 61 -3.249 -4.082 4.087 1.00 0.00 C ATOM 897 O VAL A 61 -3.506 -4.773 5.073 1.00 0.00 O ATOM 898 CB VAL A 61 -1.182 -5.381 3.586 1.00 0.00 C ATOM 899 CG1 VAL A 61 0.147 -5.368 2.850 1.00 0.00 C ATOM 900 CG2 VAL A 61 -1.005 -5.861 5.019 1.00 0.00 C ATOM 0 H VAL A 61 -0.472 -3.429 5.055 1.00 0.00 H new ATOM 0 HA VAL A 61 -1.851 -3.625 2.527 1.00 0.00 H new ATOM 0 HB VAL A 61 -1.847 -6.079 3.078 1.00 0.00 H new ATOM 0 HG11 VAL A 61 0.589 -6.364 2.880 1.00 0.00 H new ATOM 0 HG12 VAL A 61 -0.014 -5.074 1.813 1.00 0.00 H new ATOM 0 HG13 VAL A 61 0.821 -4.657 3.328 1.00 0.00 H new ATOM 0 HG21 VAL A 61 -0.549 -6.851 5.017 1.00 0.00 H new ATOM 0 HG22 VAL A 61 -0.362 -5.166 5.559 1.00 0.00 H new ATOM 0 HG23 VAL A 61 -1.977 -5.911 5.509 1.00 0.00 H new ATOM 910 N ALA A 62 -4.169 -3.391 3.417 1.00 0.00 N ATOM 911 CA ALA A 62 -5.577 -3.398 3.798 1.00 0.00 C ATOM 912 C ALA A 62 -5.900 -4.588 4.692 1.00 0.00 C ATOM 913 O ALA A 62 -5.852 -5.738 4.255 1.00 0.00 O ATOM 914 CB ALA A 62 -6.446 -3.410 2.551 1.00 0.00 C ATOM 0 H ALA A 62 -3.961 -2.815 2.601 1.00 0.00 H new ATOM 0 HA ALA A 62 -5.786 -2.493 4.369 1.00 0.00 H new ATOM 0 HB1 ALA A 62 -7.497 -3.415 2.840 1.00 0.00 H new ATOM 0 HB2 ALA A 62 -6.238 -2.522 1.954 1.00 0.00 H new ATOM 0 HB3 ALA A 62 -6.227 -4.302 1.963 1.00 0.00 H new ATOM 920 N LYS A 63 -6.240 -4.301 5.942 1.00 0.00 N ATOM 921 CA LYS A 63 -6.585 -5.334 6.896 1.00 0.00 C ATOM 922 C LYS A 63 -7.707 -6.170 6.332 1.00 0.00 C ATOM 923 O LYS A 63 -7.715 -7.397 6.436 1.00 0.00 O ATOM 924 CB LYS A 63 -7.023 -4.707 8.215 1.00 0.00 C ATOM 925 CG LYS A 63 -6.893 -5.652 9.389 1.00 0.00 C ATOM 926 CD LYS A 63 -7.534 -5.083 10.643 1.00 0.00 C ATOM 927 CE LYS A 63 -6.544 -5.022 11.795 1.00 0.00 C ATOM 928 NZ LYS A 63 -7.230 -4.947 13.114 1.00 0.00 N ATOM 0 H LYS A 63 -6.283 -3.353 6.316 1.00 0.00 H new ATOM 0 HA LYS A 63 -5.713 -5.962 7.080 1.00 0.00 H new ATOM 0 HB2 LYS A 63 -6.424 -3.816 8.404 1.00 0.00 H new ATOM 0 HB3 LYS A 63 -8.060 -4.382 8.130 1.00 0.00 H new ATOM 0 HG2 LYS A 63 -7.360 -6.605 9.142 1.00 0.00 H new ATOM 0 HG3 LYS A 63 -5.839 -5.854 9.579 1.00 0.00 H new ATOM 0 HD2 LYS A 63 -7.916 -4.083 10.436 1.00 0.00 H new ATOM 0 HD3 LYS A 63 -8.388 -5.698 10.928 1.00 0.00 H new ATOM 0 HE2 LYS A 63 -5.902 -5.903 11.769 1.00 0.00 H new ATOM 0 HE3 LYS A 63 -5.897 -4.153 11.672 1.00 0.00 H new ATOM 0 HZ1 LYS A 63 -6.520 -4.907 13.873 1.00 0.00 H new ATOM 0 HZ2 LYS A 63 -7.823 -4.093 13.149 1.00 0.00 H new ATOM 0 HZ3 LYS A 63 -7.827 -5.788 13.243 1.00 0.00 H new ATOM 942 N SER A 64 -8.646 -5.481 5.711 1.00 0.00 N ATOM 943 CA SER A 64 -9.779 -6.129 5.092 1.00 0.00 C ATOM 944 C SER A 64 -10.150 -5.410 3.807 1.00 0.00 C ATOM 945 O SER A 64 -10.711 -4.315 3.834 1.00 0.00 O ATOM 946 CB SER A 64 -10.978 -6.164 6.031 1.00 0.00 C ATOM 947 OG SER A 64 -10.690 -6.901 7.206 1.00 0.00 O ATOM 0 H SER A 64 -8.643 -4.465 5.624 1.00 0.00 H new ATOM 0 HA SER A 64 -9.496 -7.157 4.865 1.00 0.00 H new ATOM 0 HB2 SER A 64 -11.263 -5.146 6.298 1.00 0.00 H new ATOM 0 HB3 SER A 64 -11.831 -6.610 5.519 1.00 0.00 H new ATOM 0 HG SER A 64 -11.477 -6.905 7.791 1.00 0.00 H new ATOM 953 N TYR A 65 -9.826 -6.029 2.688 1.00 0.00 N ATOM 954 CA TYR A 65 -10.113 -5.447 1.387 1.00 0.00 C ATOM 955 C TYR A 65 -11.474 -5.837 0.893 1.00 0.00 C ATOM 956 O TYR A 65 -12.058 -6.827 1.335 1.00 0.00 O ATOM 957 CB TYR A 65 -9.114 -5.916 0.340 1.00 0.00 C ATOM 958 CG TYR A 65 -8.956 -7.414 0.278 1.00 0.00 C ATOM 959 CD1 TYR A 65 -9.856 -8.198 -0.434 1.00 0.00 C ATOM 960 CD2 TYR A 65 -7.908 -8.041 0.929 1.00 0.00 C ATOM 961 CE1 TYR A 65 -9.710 -9.572 -0.493 1.00 0.00 C ATOM 962 CE2 TYR A 65 -7.753 -9.413 0.875 1.00 0.00 C ATOM 963 CZ TYR A 65 -8.657 -10.174 0.164 1.00 0.00 C ATOM 964 OH TYR A 65 -8.507 -11.542 0.108 1.00 0.00 O ATOM 0 H TYR A 65 -9.363 -6.937 2.652 1.00 0.00 H new ATOM 0 HA TYR A 65 -10.053 -4.367 1.524 1.00 0.00 H new ATOM 0 HB2 TYR A 65 -9.429 -5.552 -0.638 1.00 0.00 H new ATOM 0 HB3 TYR A 65 -8.144 -5.466 0.550 1.00 0.00 H new ATOM 0 HD1 TYR A 65 -10.681 -7.728 -0.948 1.00 0.00 H new ATOM 0 HD2 TYR A 65 -7.200 -7.448 1.489 1.00 0.00 H new ATOM 0 HE1 TYR A 65 -10.416 -10.170 -1.050 1.00 0.00 H new ATOM 0 HE2 TYR A 65 -6.928 -9.887 1.387 1.00 0.00 H new ATOM 0 HH TYR A 65 -7.716 -11.806 0.622 1.00 0.00 H new ATOM 974 N ASN A 66 -11.945 -5.090 -0.082 1.00 0.00 N ATOM 975 CA ASN A 66 -13.216 -5.410 -0.700 1.00 0.00 C ATOM 976 C ASN A 66 -13.010 -5.450 -2.195 1.00 0.00 C ATOM 977 O ASN A 66 -13.934 -5.354 -3.001 1.00 0.00 O ATOM 978 CB ASN A 66 -14.294 -4.418 -0.280 1.00 0.00 C ATOM 979 CG ASN A 66 -15.671 -4.802 -0.784 1.00 0.00 C ATOM 980 OD1 ASN A 66 -15.914 -5.954 -1.144 1.00 0.00 O ATOM 981 ND2 ASN A 66 -16.582 -3.838 -0.811 1.00 0.00 N ATOM 0 H ASN A 66 -11.476 -4.267 -0.461 1.00 0.00 H new ATOM 0 HA ASN A 66 -13.570 -6.386 -0.367 1.00 0.00 H new ATOM 0 HB2 ASN A 66 -14.316 -4.350 0.808 1.00 0.00 H new ATOM 0 HB3 ASN A 66 -14.037 -3.428 -0.656 1.00 0.00 H new ATOM 0 HD21 ASN A 66 -17.527 -4.038 -1.139 1.00 0.00 H new ATOM 0 HD22 ASN A 66 -16.338 -2.897 -0.503 1.00 0.00 H new ATOM 988 N ARG A 67 -11.742 -5.602 -2.509 1.00 0.00 N ATOM 989 CA ARG A 67 -11.222 -5.674 -3.870 1.00 0.00 C ATOM 990 C ARG A 67 -12.260 -5.356 -4.933 1.00 0.00 C ATOM 991 O ARG A 67 -13.312 -5.987 -5.036 1.00 0.00 O ATOM 992 CB ARG A 67 -10.580 -7.030 -4.102 1.00 0.00 C ATOM 993 CG ARG A 67 -9.221 -6.953 -4.774 1.00 0.00 C ATOM 994 CD ARG A 67 -9.001 -8.121 -5.721 1.00 0.00 C ATOM 995 NE ARG A 67 -9.636 -9.343 -5.237 1.00 0.00 N ATOM 996 CZ ARG A 67 -9.134 -10.100 -4.265 1.00 0.00 C ATOM 997 NH1 ARG A 67 -7.988 -9.765 -3.686 1.00 0.00 N ATOM 998 NH2 ARG A 67 -9.775 -11.193 -3.874 1.00 0.00 N ATOM 0 H ARG A 67 -11.012 -5.683 -1.801 1.00 0.00 H new ATOM 0 HA ARG A 67 -10.465 -4.896 -3.969 1.00 0.00 H new ATOM 0 HB2 ARG A 67 -10.474 -7.541 -3.145 1.00 0.00 H new ATOM 0 HB3 ARG A 67 -11.245 -7.637 -4.716 1.00 0.00 H new ATOM 0 HG2 ARG A 67 -9.139 -6.016 -5.325 1.00 0.00 H new ATOM 0 HG3 ARG A 67 -8.439 -6.946 -4.015 1.00 0.00 H new ATOM 0 HD2 ARG A 67 -9.399 -7.871 -6.704 1.00 0.00 H new ATOM 0 HD3 ARG A 67 -7.932 -8.292 -5.844 1.00 0.00 H new ATOM 0 HE ARG A 67 -10.514 -9.633 -5.668 1.00 0.00 H new ATOM 0 HH11 ARG A 67 -7.491 -8.926 -3.986 1.00 0.00 H new ATOM 0 HH12 ARG A 67 -7.604 -10.346 -2.941 1.00 0.00 H new ATOM 0 HH21 ARG A 67 -10.655 -11.455 -4.319 1.00 0.00 H new ATOM 0 HH22 ARG A 67 -9.388 -11.772 -3.129 1.00 0.00 H new ATOM 1012 N VAL A 68 -11.915 -4.343 -5.713 1.00 0.00 N ATOM 1013 CA VAL A 68 -12.749 -3.843 -6.795 1.00 0.00 C ATOM 1014 C VAL A 68 -11.895 -3.608 -8.043 1.00 0.00 C ATOM 1015 O VAL A 68 -11.735 -2.483 -8.515 1.00 0.00 O ATOM 1016 CB VAL A 68 -13.467 -2.541 -6.364 1.00 0.00 C ATOM 1017 CG1 VAL A 68 -12.648 -1.781 -5.329 1.00 0.00 C ATOM 1018 CG2 VAL A 68 -13.781 -1.643 -7.549 1.00 0.00 C ATOM 0 H VAL A 68 -11.035 -3.838 -5.611 1.00 0.00 H new ATOM 0 HA VAL A 68 -13.511 -4.586 -7.031 1.00 0.00 H new ATOM 0 HB VAL A 68 -14.414 -2.837 -5.913 1.00 0.00 H new ATOM 0 HG11 VAL A 68 -13.176 -0.871 -5.044 1.00 0.00 H new ATOM 0 HG12 VAL A 68 -12.503 -2.407 -4.449 1.00 0.00 H new ATOM 0 HG13 VAL A 68 -11.678 -1.520 -5.753 1.00 0.00 H new ATOM 0 HG21 VAL A 68 -14.284 -0.742 -7.199 1.00 0.00 H new ATOM 0 HG22 VAL A 68 -12.854 -1.369 -8.053 1.00 0.00 H new ATOM 0 HG23 VAL A 68 -14.430 -2.174 -8.246 1.00 0.00 H new ATOM 1028 N THR A 69 -11.332 -4.698 -8.550 1.00 0.00 N ATOM 1029 CA THR A 69 -10.471 -4.671 -9.720 1.00 0.00 C ATOM 1030 C THR A 69 -11.001 -3.736 -10.793 1.00 0.00 C ATOM 1031 O THR A 69 -12.156 -3.830 -11.208 1.00 0.00 O ATOM 1032 CB THR A 69 -10.326 -6.075 -10.302 1.00 0.00 C ATOM 1033 OG1 THR A 69 -9.761 -6.959 -9.349 1.00 0.00 O ATOM 1034 CG2 THR A 69 -9.462 -6.110 -11.544 1.00 0.00 C ATOM 0 H THR A 69 -11.462 -5.630 -8.157 1.00 0.00 H new ATOM 0 HA THR A 69 -9.499 -4.301 -9.396 1.00 0.00 H new ATOM 0 HB THR A 69 -11.334 -6.390 -10.571 1.00 0.00 H new ATOM 0 HG1 THR A 69 -9.678 -7.853 -9.741 1.00 0.00 H new ATOM 0 HG21 THR A 69 -9.396 -7.134 -11.912 1.00 0.00 H new ATOM 0 HG22 THR A 69 -9.904 -5.476 -12.313 1.00 0.00 H new ATOM 0 HG23 THR A 69 -8.463 -5.746 -11.303 1.00 0.00 H new ATOM 1042 N VAL A 70 -10.135 -2.850 -11.250 1.00 0.00 N ATOM 1043 CA VAL A 70 -10.492 -1.900 -12.297 1.00 0.00 C ATOM 1044 C VAL A 70 -9.563 -2.008 -13.492 1.00 0.00 C ATOM 1045 O VAL A 70 -8.772 -2.944 -13.608 1.00 0.00 O ATOM 1046 CB VAL A 70 -10.470 -0.443 -11.805 1.00 0.00 C ATOM 1047 CG1 VAL A 70 -11.791 0.241 -12.119 1.00 0.00 C ATOM 1048 CG2 VAL A 70 -10.162 -0.372 -10.318 1.00 0.00 C ATOM 0 H VAL A 70 -9.176 -2.766 -10.914 1.00 0.00 H new ATOM 0 HA VAL A 70 -11.509 -2.162 -12.589 1.00 0.00 H new ATOM 0 HB VAL A 70 -9.675 0.084 -12.333 1.00 0.00 H new ATOM 0 HG11 VAL A 70 -11.760 1.271 -11.765 1.00 0.00 H new ATOM 0 HG12 VAL A 70 -11.958 0.232 -13.196 1.00 0.00 H new ATOM 0 HG13 VAL A 70 -12.603 -0.290 -11.621 1.00 0.00 H new ATOM 0 HG21 VAL A 70 -10.153 0.670 -9.998 1.00 0.00 H new ATOM 0 HG22 VAL A 70 -10.926 -0.916 -9.762 1.00 0.00 H new ATOM 0 HG23 VAL A 70 -9.186 -0.819 -10.127 1.00 0.00 H new ATOM 1058 N MET A 71 -9.682 -1.032 -14.379 1.00 0.00 N ATOM 1059 CA MET A 71 -8.875 -0.978 -15.590 1.00 0.00 C ATOM 1060 C MET A 71 -8.517 -2.380 -16.059 1.00 0.00 C ATOM 1061 O MET A 71 -9.344 -3.291 -16.016 1.00 0.00 O ATOM 1062 CB MET A 71 -7.595 -0.170 -15.358 1.00 0.00 C ATOM 1063 CG MET A 71 -7.713 0.877 -14.271 1.00 0.00 C ATOM 1064 SD MET A 71 -7.833 2.553 -14.927 1.00 0.00 S ATOM 1065 CE MET A 71 -6.748 3.438 -13.808 1.00 0.00 C ATOM 0 H MET A 71 -10.338 -0.257 -14.281 1.00 0.00 H new ATOM 0 HA MET A 71 -9.466 -0.485 -16.362 1.00 0.00 H new ATOM 0 HB2 MET A 71 -6.787 -0.855 -15.101 1.00 0.00 H new ATOM 0 HB3 MET A 71 -7.313 0.320 -16.290 1.00 0.00 H new ATOM 0 HG2 MET A 71 -8.593 0.666 -13.663 1.00 0.00 H new ATOM 0 HG3 MET A 71 -6.847 0.810 -13.613 1.00 0.00 H new ATOM 0 HE1 MET A 71 -7.003 4.498 -13.816 1.00 0.00 H new ATOM 0 HE2 MET A 71 -6.867 3.044 -12.799 1.00 0.00 H new ATOM 0 HE3 MET A 71 -5.714 3.311 -14.128 1.00 0.00 H new ATOM 1075 N GLY A 72 -7.274 -2.549 -16.495 1.00 0.00 N ATOM 1076 CA GLY A 72 -6.822 -3.841 -16.951 1.00 0.00 C ATOM 1077 C GLY A 72 -6.704 -4.842 -15.819 1.00 0.00 C ATOM 1078 O GLY A 72 -6.310 -5.988 -16.034 1.00 0.00 O ATOM 0 H GLY A 72 -6.573 -1.809 -16.539 1.00 0.00 H new ATOM 0 HA2 GLY A 72 -7.516 -4.223 -17.700 1.00 0.00 H new ATOM 0 HA3 GLY A 72 -5.854 -3.733 -17.440 1.00 0.00 H new ATOM 1082 N GLY A 73 -7.046 -4.407 -14.610 1.00 0.00 N ATOM 1083 CA GLY A 73 -6.971 -5.280 -13.455 1.00 0.00 C ATOM 1084 C GLY A 73 -6.435 -4.571 -12.225 1.00 0.00 C ATOM 1085 O GLY A 73 -5.633 -5.134 -11.479 1.00 0.00 O ATOM 0 H GLY A 73 -7.375 -3.462 -14.411 1.00 0.00 H new ATOM 0 HA2 GLY A 73 -7.963 -5.677 -13.238 1.00 0.00 H new ATOM 0 HA3 GLY A 73 -6.331 -6.131 -13.688 1.00 0.00 H new ATOM 1089 N PHE A 74 -6.876 -3.334 -12.012 1.00 0.00 N ATOM 1090 CA PHE A 74 -6.430 -2.555 -10.861 1.00 0.00 C ATOM 1091 C PHE A 74 -7.050 -3.080 -9.576 1.00 0.00 C ATOM 1092 O PHE A 74 -8.238 -2.890 -9.324 1.00 0.00 O ATOM 1093 CB PHE A 74 -6.790 -1.081 -11.026 1.00 0.00 C ATOM 1094 CG PHE A 74 -5.869 -0.328 -11.946 1.00 0.00 C ATOM 1095 CD1 PHE A 74 -5.368 -0.928 -13.091 1.00 0.00 C ATOM 1096 CD2 PHE A 74 -5.505 0.981 -11.666 1.00 0.00 C ATOM 1097 CE1 PHE A 74 -4.523 -0.237 -13.939 1.00 0.00 C ATOM 1098 CE2 PHE A 74 -4.660 1.676 -12.511 1.00 0.00 C ATOM 1099 CZ PHE A 74 -4.168 1.067 -13.648 1.00 0.00 C ATOM 0 H PHE A 74 -7.539 -2.851 -12.619 1.00 0.00 H new ATOM 0 HA PHE A 74 -5.346 -2.654 -10.802 1.00 0.00 H new ATOM 0 HB2 PHE A 74 -7.809 -1.006 -11.407 1.00 0.00 H new ATOM 0 HB3 PHE A 74 -6.780 -0.603 -10.047 1.00 0.00 H new ATOM 0 HD1 PHE A 74 -5.641 -1.947 -13.323 1.00 0.00 H new ATOM 0 HD2 PHE A 74 -5.886 1.463 -10.778 1.00 0.00 H new ATOM 0 HE1 PHE A 74 -4.140 -0.716 -14.828 1.00 0.00 H new ATOM 0 HE2 PHE A 74 -4.385 2.695 -12.282 1.00 0.00 H new ATOM 0 HZ PHE A 74 -3.507 1.608 -14.309 1.00 0.00 H new ATOM 1109 N LYS A 75 -6.232 -3.728 -8.763 1.00 0.00 N ATOM 1110 CA LYS A 75 -6.695 -4.276 -7.495 1.00 0.00 C ATOM 1111 C LYS A 75 -6.524 -3.257 -6.375 1.00 0.00 C ATOM 1112 O LYS A 75 -5.407 -2.966 -5.945 1.00 0.00 O ATOM 1113 CB LYS A 75 -5.946 -5.564 -7.151 1.00 0.00 C ATOM 1114 CG LYS A 75 -5.431 -6.320 -8.365 1.00 0.00 C ATOM 1115 CD LYS A 75 -5.925 -7.757 -8.373 1.00 0.00 C ATOM 1116 CE LYS A 75 -5.817 -8.373 -9.758 1.00 0.00 C ATOM 1117 NZ LYS A 75 -6.440 -7.511 -10.798 1.00 0.00 N ATOM 0 H LYS A 75 -5.244 -3.888 -8.957 1.00 0.00 H new ATOM 0 HA LYS A 75 -7.755 -4.509 -7.598 1.00 0.00 H new ATOM 0 HB2 LYS A 75 -5.104 -5.321 -6.503 1.00 0.00 H new ATOM 0 HB3 LYS A 75 -6.608 -6.217 -6.583 1.00 0.00 H new ATOM 0 HG2 LYS A 75 -5.757 -5.816 -9.275 1.00 0.00 H new ATOM 0 HG3 LYS A 75 -4.341 -6.308 -8.368 1.00 0.00 H new ATOM 0 HD2 LYS A 75 -5.344 -8.347 -7.664 1.00 0.00 H new ATOM 0 HD3 LYS A 75 -6.962 -7.789 -8.039 1.00 0.00 H new ATOM 0 HE2 LYS A 75 -4.767 -8.536 -10.002 1.00 0.00 H new ATOM 0 HE3 LYS A 75 -6.300 -9.350 -9.759 1.00 0.00 H new ATOM 0 HZ1 LYS A 75 -6.638 -8.079 -11.647 1.00 0.00 H new ATOM 0 HZ2 LYS A 75 -7.329 -7.113 -10.433 1.00 0.00 H new ATOM 0 HZ3 LYS A 75 -5.790 -6.737 -11.043 1.00 0.00 H new ATOM 1131 N VAL A 76 -7.644 -2.715 -5.917 1.00 0.00 N ATOM 1132 CA VAL A 76 -7.642 -1.718 -4.853 1.00 0.00 C ATOM 1133 C VAL A 76 -8.121 -2.301 -3.568 1.00 0.00 C ATOM 1134 O VAL A 76 -8.363 -1.586 -2.596 1.00 0.00 O ATOM 1135 CB VAL A 76 -8.584 -0.562 -5.189 1.00 0.00 C ATOM 1136 CG1 VAL A 76 -8.072 0.211 -6.394 1.00 0.00 C ATOM 1137 CG2 VAL A 76 -9.947 -1.174 -5.462 1.00 0.00 C ATOM 0 H VAL A 76 -8.572 -2.951 -6.268 1.00 0.00 H new ATOM 0 HA VAL A 76 -6.614 -1.369 -4.758 1.00 0.00 H new ATOM 0 HB VAL A 76 -8.645 0.150 -4.366 1.00 0.00 H new ATOM 0 HG11 VAL A 76 -8.756 1.030 -6.618 1.00 0.00 H new ATOM 0 HG12 VAL A 76 -7.083 0.613 -6.175 1.00 0.00 H new ATOM 0 HG13 VAL A 76 -8.010 -0.456 -7.254 1.00 0.00 H new ATOM 0 HG21 VAL A 76 -10.658 -0.385 -5.708 1.00 0.00 H new ATOM 0 HG22 VAL A 76 -9.873 -1.869 -6.298 1.00 0.00 H new ATOM 0 HG23 VAL A 76 -10.290 -1.708 -4.576 1.00 0.00 H new ATOM 1147 N GLU A 77 -8.265 -3.595 -3.576 1.00 0.00 N ATOM 1148 CA GLU A 77 -8.742 -4.288 -2.395 1.00 0.00 C ATOM 1149 C GLU A 77 -9.602 -3.299 -1.612 1.00 0.00 C ATOM 1150 O GLU A 77 -9.414 -3.119 -0.415 1.00 0.00 O ATOM 1151 CB GLU A 77 -7.530 -4.752 -1.576 1.00 0.00 C ATOM 1152 CG GLU A 77 -6.196 -4.387 -2.208 1.00 0.00 C ATOM 1153 CD GLU A 77 -5.860 -5.257 -3.402 1.00 0.00 C ATOM 1154 OE1 GLU A 77 -6.796 -5.668 -4.120 1.00 0.00 O ATOM 1155 OE2 GLU A 77 -4.660 -5.529 -3.619 1.00 0.00 O ATOM 0 H GLU A 77 -8.063 -4.195 -4.376 1.00 0.00 H new ATOM 0 HA GLU A 77 -9.336 -5.168 -2.643 1.00 0.00 H new ATOM 0 HB2 GLU A 77 -7.584 -4.312 -0.580 1.00 0.00 H new ATOM 0 HB3 GLU A 77 -7.579 -5.833 -1.449 1.00 0.00 H new ATOM 0 HG2 GLU A 77 -6.219 -3.343 -2.519 1.00 0.00 H new ATOM 0 HG3 GLU A 77 -5.407 -4.480 -1.462 1.00 0.00 H new ATOM 1162 N ASN A 78 -10.498 -2.604 -2.349 1.00 0.00 N ATOM 1163 CA ASN A 78 -11.330 -1.531 -1.774 1.00 0.00 C ATOM 1164 C ASN A 78 -11.163 -1.558 -0.287 1.00 0.00 C ATOM 1165 O ASN A 78 -12.070 -1.897 0.474 1.00 0.00 O ATOM 1166 CB ASN A 78 -12.811 -1.584 -2.149 1.00 0.00 C ATOM 1167 CG ASN A 78 -13.231 -2.883 -2.761 1.00 0.00 C ATOM 1168 OD1 ASN A 78 -12.458 -3.527 -3.458 1.00 0.00 O ATOM 1169 ND2 ASN A 78 -14.479 -3.258 -2.517 1.00 0.00 N ATOM 0 H ASN A 78 -10.661 -2.770 -3.342 1.00 0.00 H new ATOM 0 HA ASN A 78 -10.978 -0.593 -2.204 1.00 0.00 H new ATOM 0 HB2 ASN A 78 -13.409 -1.403 -1.256 1.00 0.00 H new ATOM 0 HB3 ASN A 78 -13.029 -0.776 -2.848 1.00 0.00 H new ATOM 0 HD21 ASN A 78 -14.839 -4.124 -2.918 1.00 0.00 H new ATOM 0 HD22 ASN A 78 -15.079 -2.681 -1.928 1.00 0.00 H new ATOM 1176 N HIS A 79 -9.947 -1.258 0.092 1.00 0.00 N ATOM 1177 CA HIS A 79 -9.535 -1.292 1.460 1.00 0.00 C ATOM 1178 C HIS A 79 -10.625 -0.893 2.418 1.00 0.00 C ATOM 1179 O HIS A 79 -10.933 0.284 2.610 1.00 0.00 O ATOM 1180 CB HIS A 79 -8.288 -0.459 1.649 1.00 0.00 C ATOM 1181 CG HIS A 79 -7.175 -1.003 0.840 1.00 0.00 C ATOM 1182 ND1 HIS A 79 -5.916 -0.479 0.789 1.00 0.00 N ATOM 1183 CD2 HIS A 79 -7.180 -2.066 0.013 1.00 0.00 C ATOM 1184 CE1 HIS A 79 -5.200 -1.228 -0.063 1.00 0.00 C ATOM 1185 NE2 HIS A 79 -5.924 -2.209 -0.561 1.00 0.00 N ATOM 0 H HIS A 79 -9.209 -0.980 -0.555 1.00 0.00 H new ATOM 0 HA HIS A 79 -9.303 -2.329 1.702 1.00 0.00 H new ATOM 0 HB2 HIS A 79 -8.485 0.573 1.359 1.00 0.00 H new ATOM 0 HB3 HIS A 79 -8.008 -0.447 2.702 1.00 0.00 H new ATOM 0 HD1 HIS A 79 -5.580 0.334 1.305 1.00 0.00 H new ATOM 0 HD2 HIS A 79 -8.029 -2.707 -0.174 1.00 0.00 H new ATOM 0 HE1 HIS A 79 -4.164 -1.050 -0.309 1.00 0.00 H new ATOM 1193 N THR A 80 -11.172 -1.912 3.039 1.00 0.00 N ATOM 1194 CA THR A 80 -12.213 -1.751 4.031 1.00 0.00 C ATOM 1195 C THR A 80 -11.555 -1.579 5.393 1.00 0.00 C ATOM 1196 O THR A 80 -12.171 -1.116 6.353 1.00 0.00 O ATOM 1197 CB THR A 80 -13.140 -2.964 4.001 1.00 0.00 C ATOM 1198 OG1 THR A 80 -12.744 -3.930 4.960 1.00 0.00 O ATOM 1199 CG2 THR A 80 -13.165 -3.638 2.644 1.00 0.00 C ATOM 0 H THR A 80 -10.907 -2.882 2.870 1.00 0.00 H new ATOM 0 HA THR A 80 -12.819 -0.870 3.820 1.00 0.00 H new ATOM 0 HB THR A 80 -14.136 -2.584 4.229 1.00 0.00 H new ATOM 0 HG1 THR A 80 -11.777 -4.075 4.898 1.00 0.00 H new ATOM 0 HG21 THR A 80 -13.839 -4.494 2.675 1.00 0.00 H new ATOM 0 HG22 THR A 80 -13.513 -2.930 1.892 1.00 0.00 H new ATOM 0 HG23 THR A 80 -12.161 -3.975 2.387 1.00 0.00 H new ATOM 1207 N ALA A 81 -10.272 -1.939 5.439 1.00 0.00 N ATOM 1208 CA ALA A 81 -9.460 -1.820 6.638 1.00 0.00 C ATOM 1209 C ALA A 81 -7.989 -1.844 6.238 1.00 0.00 C ATOM 1210 O ALA A 81 -7.608 -2.584 5.333 1.00 0.00 O ATOM 1211 CB ALA A 81 -9.778 -2.942 7.616 1.00 0.00 C ATOM 0 H ALA A 81 -9.770 -2.323 4.639 1.00 0.00 H new ATOM 0 HA ALA A 81 -9.682 -0.878 7.140 1.00 0.00 H new ATOM 0 HB1 ALA A 81 -9.159 -2.834 8.507 1.00 0.00 H new ATOM 0 HB2 ALA A 81 -10.830 -2.893 7.897 1.00 0.00 H new ATOM 0 HB3 ALA A 81 -9.573 -3.904 7.146 1.00 0.00 H new ATOM 1217 N CYS A 82 -7.165 -1.027 6.887 1.00 0.00 N ATOM 1218 CA CYS A 82 -5.743 -0.974 6.553 1.00 0.00 C ATOM 1219 C CYS A 82 -4.872 -0.934 7.803 1.00 0.00 C ATOM 1220 O CYS A 82 -5.063 -0.094 8.682 1.00 0.00 O ATOM 1221 CB CYS A 82 -5.444 0.235 5.664 1.00 0.00 C ATOM 1222 SG CYS A 82 -5.024 -0.202 3.942 1.00 0.00 S ATOM 0 H CYS A 82 -7.451 -0.399 7.638 1.00 0.00 H new ATOM 0 HA CYS A 82 -5.502 -1.886 6.006 1.00 0.00 H new ATOM 0 HB2 CYS A 82 -6.312 0.895 5.660 1.00 0.00 H new ATOM 0 HB3 CYS A 82 -4.618 0.798 6.098 1.00 0.00 H new ATOM 1227 N HIS A 83 -3.907 -1.849 7.866 1.00 0.00 N ATOM 1228 CA HIS A 83 -2.989 -1.925 8.998 1.00 0.00 C ATOM 1229 C HIS A 83 -1.576 -2.266 8.530 1.00 0.00 C ATOM 1230 O HIS A 83 -1.318 -3.378 8.068 1.00 0.00 O ATOM 1231 CB HIS A 83 -3.466 -2.961 10.017 1.00 0.00 C ATOM 1232 CG HIS A 83 -3.511 -4.363 9.492 1.00 0.00 C ATOM 1233 ND1 HIS A 83 -3.365 -5.472 10.300 1.00 0.00 N ATOM 1234 CD2 HIS A 83 -3.694 -4.838 8.237 1.00 0.00 C ATOM 1235 CE1 HIS A 83 -3.456 -6.566 9.565 1.00 0.00 C ATOM 1236 NE2 HIS A 83 -3.657 -6.209 8.310 1.00 0.00 N ATOM 0 H HIS A 83 -3.741 -2.550 7.144 1.00 0.00 H new ATOM 0 HA HIS A 83 -2.971 -0.946 9.478 1.00 0.00 H new ATOM 0 HB2 HIS A 83 -2.807 -2.931 10.885 1.00 0.00 H new ATOM 0 HB3 HIS A 83 -4.461 -2.682 10.363 1.00 0.00 H new ATOM 0 HD2 HIS A 83 -3.842 -4.248 7.344 1.00 0.00 H new ATOM 0 HE1 HIS A 83 -3.379 -7.580 9.929 1.00 0.00 H new ATOM 0 HE2 HIS A 83 -3.767 -6.848 7.522 1.00 0.00 H new ATOM 1245 N CYS A 84 -0.664 -1.304 8.649 1.00 0.00 N ATOM 1246 CA CYS A 84 0.721 -1.513 8.232 1.00 0.00 C ATOM 1247 C CYS A 84 1.328 -2.706 8.957 1.00 0.00 C ATOM 1248 O CYS A 84 1.405 -2.730 10.185 1.00 0.00 O ATOM 1249 CB CYS A 84 1.572 -0.263 8.486 1.00 0.00 C ATOM 1250 SG CYS A 84 3.312 -0.426 7.955 1.00 0.00 S ATOM 0 H CYS A 84 -0.857 -0.377 9.028 1.00 0.00 H new ATOM 0 HA CYS A 84 0.714 -1.715 7.161 1.00 0.00 H new ATOM 0 HB2 CYS A 84 1.122 0.582 7.965 1.00 0.00 H new ATOM 0 HB3 CYS A 84 1.548 -0.030 9.551 1.00 0.00 H new ATOM 0 HG CYS A 84 3.431 -1.453 7.167 1.00 0.00 H new