USER MOD reduce.3.24.130724 H: found=0, std=0, add=207, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 202 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 15 CYS SG : rot 20:sc= 0.0227 USER MOD Set 1.2: A 18 CYS SG : rot -31:sc= 0.393 USER MOD Set 1.3: A 31 HIS : no HD1:sc= 0.188 K(o=-5.1,f=-13) USER MOD Set 1.4: A 35 HIS : no HE2:sc= -5.72! C(o=-5.1!,f=-12!) USER MOD Single : A 13 HIS : no HD1:sc= -5.51! C(o=-5.5!,f=-5!) USER MOD Single : A 14 LYS NZ :NH3+ -159:sc= -0.68 (180deg=-1.5) USER MOD Single : A 16 ASN : amide:sc= -0.075 K(o=-0.075,f=-1.5) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 SER OG : rot 180:sc= -0.606 USER MOD Single : A 24 GLN : amide:sc= -0.0888 K(o=-0.089,f=-2!) USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 27 HIS : no HD1:sc= -0.146 K(o=-0.15,f=-1.1) USER MOD Single : A 30 GLN : amide:sc= -0.0149 K(o=-0.015,f=-1.4) USER MOD Single : A 32 GLN : amide:sc= 0 K(o=0,f=-0.65) USER MOD ----------------------------------------------------------------- ATOM 102 N ARG A 11 -7.078 -8.599 -6.619 1.00 0.00 N ATOM 103 CA ARG A 11 -7.784 -7.324 -6.602 1.00 0.00 C ATOM 104 C ARG A 11 -7.989 -6.797 -8.019 1.00 0.00 C ATOM 105 O ARG A 11 -7.231 -7.107 -8.938 1.00 0.00 O ATOM 106 CB ARG A 11 -7.008 -6.299 -5.772 1.00 0.00 C ATOM 107 CG ARG A 11 -6.892 -6.667 -4.302 1.00 0.00 C ATOM 108 CD ARG A 11 -8.179 -6.368 -3.550 1.00 0.00 C ATOM 109 NE ARG A 11 -8.175 -6.944 -2.207 1.00 0.00 N ATOM 110 CZ ARG A 11 -8.315 -8.242 -1.965 1.00 0.00 C ATOM 111 NH1 ARG A 11 -8.469 -9.095 -2.968 1.00 0.00 N ATOM 112 NH2 ARG A 11 -8.301 -8.690 -0.716 1.00 0.00 N ATOM 0 HA ARG A 11 -8.762 -7.484 -6.148 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -6.007 -6.188 -6.190 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -7.498 -5.329 -5.857 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -6.653 -7.726 -4.209 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -6.069 -6.113 -3.851 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -8.316 -5.289 -3.481 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -9.026 -6.762 -4.111 1.00 0.00 H new ATOM 0 HE ARG A 11 -8.058 -6.315 -1.413 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -8.480 -8.755 -3.930 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -8.576 -10.091 -2.778 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -8.183 -8.037 0.059 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -8.409 -9.687 -0.531 1.00 0.00 H new ATOM 126 N PRO A 12 -9.038 -5.982 -8.202 1.00 0.00 N ATOM 127 CA PRO A 12 -9.367 -5.395 -9.504 1.00 0.00 C ATOM 128 C PRO A 12 -8.351 -4.345 -9.940 1.00 0.00 C ATOM 129 O PRO A 12 -8.505 -3.715 -10.987 1.00 0.00 O ATOM 130 CB PRO A 12 -10.735 -4.749 -9.266 1.00 0.00 C ATOM 131 CG PRO A 12 -10.772 -4.469 -7.804 1.00 0.00 C ATOM 132 CD PRO A 12 -9.984 -5.570 -7.151 1.00 0.00 C ATOM 0 HA PRO A 12 -9.364 -6.140 -10.299 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -10.847 -3.834 -9.847 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -11.545 -5.416 -9.562 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -10.338 -3.494 -7.582 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -11.798 -4.452 -7.436 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -9.466 -5.218 -6.259 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -10.626 -6.395 -6.842 1.00 0.00 H new ATOM 140 N HIS A 13 -7.312 -4.161 -9.131 1.00 0.00 N ATOM 141 CA HIS A 13 -6.269 -3.188 -9.435 1.00 0.00 C ATOM 142 C HIS A 13 -4.948 -3.586 -8.784 1.00 0.00 C ATOM 143 O HIS A 13 -4.862 -3.725 -7.564 1.00 0.00 O ATOM 144 CB HIS A 13 -6.687 -1.796 -8.959 1.00 0.00 C ATOM 145 CG HIS A 13 -8.093 -1.434 -9.327 1.00 0.00 C ATOM 146 ND1 HIS A 13 -8.480 -1.135 -10.617 1.00 0.00 N ATOM 147 CD2 HIS A 13 -9.207 -1.325 -8.567 1.00 0.00 C ATOM 148 CE1 HIS A 13 -9.771 -0.857 -10.633 1.00 0.00 C ATOM 149 NE2 HIS A 13 -10.236 -0.965 -9.402 1.00 0.00 N ATOM 0 H HIS A 13 -7.170 -4.673 -8.260 1.00 0.00 H new ATOM 0 HA HIS A 13 -6.129 -3.168 -10.516 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -6.579 -1.744 -7.876 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -6.007 -1.057 -9.383 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -9.274 -1.490 -7.502 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -10.348 -0.587 -11.505 1.00 0.00 H new ATOM 0 HE2 HIS A 13 -11.203 -0.807 -9.117 1.00 0.00 H new ATOM 157 N LYS A 14 -3.920 -3.769 -9.606 1.00 0.00 N ATOM 158 CA LYS A 14 -2.603 -4.150 -9.111 1.00 0.00 C ATOM 159 C LYS A 14 -1.519 -3.255 -9.704 1.00 0.00 C ATOM 160 O LYS A 14 -1.614 -2.828 -10.855 1.00 0.00 O ATOM 161 CB LYS A 14 -2.313 -5.614 -9.450 1.00 0.00 C ATOM 162 CG LYS A 14 -0.948 -6.088 -8.980 1.00 0.00 C ATOM 163 CD LYS A 14 -0.512 -7.346 -9.712 1.00 0.00 C ATOM 164 CE LYS A 14 0.266 -7.014 -10.976 1.00 0.00 C ATOM 165 NZ LYS A 14 -0.621 -6.497 -12.054 1.00 0.00 N ATOM 0 H LYS A 14 -3.974 -3.659 -10.619 1.00 0.00 H new ATOM 0 HA LYS A 14 -2.599 -4.026 -8.028 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -3.082 -6.242 -8.999 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -2.384 -5.749 -10.529 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -0.213 -5.299 -9.140 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -0.979 -6.282 -7.908 1.00 0.00 H new ATOM 0 HD2 LYS A 14 0.106 -7.956 -9.053 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -1.388 -7.941 -9.969 1.00 0.00 H new ATOM 0 HE2 LYS A 14 1.030 -6.271 -10.747 1.00 0.00 H new ATOM 0 HE3 LYS A 14 0.784 -7.906 -11.328 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -0.154 -6.617 -12.975 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -1.517 -7.025 -12.049 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -0.813 -5.488 -11.892 1.00 0.00 H new ATOM 179 N CYS A 15 -0.489 -2.977 -8.912 1.00 0.00 N ATOM 180 CA CYS A 15 0.614 -2.135 -9.359 1.00 0.00 C ATOM 181 C CYS A 15 1.584 -2.925 -10.232 1.00 0.00 C ATOM 182 O CYS A 15 1.696 -4.144 -10.106 1.00 0.00 O ATOM 183 CB CYS A 15 1.355 -1.549 -8.155 1.00 0.00 C ATOM 184 SG CYS A 15 2.646 -0.341 -8.593 1.00 0.00 S ATOM 0 H CYS A 15 -0.395 -3.323 -7.957 1.00 0.00 H new ATOM 0 HA CYS A 15 0.199 -1.321 -9.954 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.632 -1.069 -7.495 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.810 -2.363 -7.591 1.00 0.00 H new ATOM 0 HG CYS A 15 2.425 0.116 -9.790 1.00 0.00 H new ATOM 189 N ASN A 16 2.282 -2.222 -11.118 1.00 0.00 N ATOM 190 CA ASN A 16 3.242 -2.858 -12.013 1.00 0.00 C ATOM 191 C ASN A 16 4.671 -2.612 -11.540 1.00 0.00 C ATOM 192 O ASN A 16 5.532 -3.484 -11.657 1.00 0.00 O ATOM 193 CB ASN A 16 3.067 -2.332 -13.439 1.00 0.00 C ATOM 194 CG ASN A 16 2.066 -3.146 -14.236 1.00 0.00 C ATOM 195 OD1 ASN A 16 1.364 -3.996 -13.689 1.00 0.00 O ATOM 196 ND2 ASN A 16 1.997 -2.889 -15.537 1.00 0.00 N ATOM 0 H ASN A 16 2.201 -1.212 -11.235 1.00 0.00 H new ATOM 0 HA ASN A 16 3.055 -3.932 -12.004 1.00 0.00 H new ATOM 0 HB2 ASN A 16 2.740 -1.293 -13.403 1.00 0.00 H new ATOM 0 HB3 ASN A 16 4.030 -2.345 -13.949 1.00 0.00 H new ATOM 0 HD21 ASN A 16 1.343 -3.405 -16.125 1.00 0.00 H new ATOM 0 HD22 ASN A 16 2.598 -2.175 -15.948 1.00 0.00 H new ATOM 203 N GLU A 17 4.916 -1.419 -11.006 1.00 0.00 N ATOM 204 CA GLU A 17 6.241 -1.059 -10.516 1.00 0.00 C ATOM 205 C GLU A 17 6.711 -2.042 -9.448 1.00 0.00 C ATOM 206 O GLU A 17 7.671 -2.786 -9.652 1.00 0.00 O ATOM 207 CB GLU A 17 6.231 0.362 -9.949 1.00 0.00 C ATOM 208 CG GLU A 17 6.125 1.441 -11.014 1.00 0.00 C ATOM 209 CD GLU A 17 4.744 1.513 -11.636 1.00 0.00 C ATOM 210 OE1 GLU A 17 3.753 1.279 -10.912 1.00 0.00 O ATOM 211 OE2 GLU A 17 4.654 1.804 -12.847 1.00 0.00 O ATOM 0 H GLU A 17 4.214 -0.686 -10.902 1.00 0.00 H new ATOM 0 HA GLU A 17 6.935 -1.102 -11.355 1.00 0.00 H new ATOM 0 HB2 GLU A 17 5.395 0.462 -9.257 1.00 0.00 H new ATOM 0 HB3 GLU A 17 7.142 0.521 -9.372 1.00 0.00 H new ATOM 0 HG2 GLU A 17 6.372 2.407 -10.573 1.00 0.00 H new ATOM 0 HG3 GLU A 17 6.861 1.250 -11.794 1.00 0.00 H new ATOM 218 N CYS A 18 6.029 -2.038 -8.307 1.00 0.00 N ATOM 219 CA CYS A 18 6.376 -2.926 -7.205 1.00 0.00 C ATOM 220 C CYS A 18 5.471 -4.155 -7.192 1.00 0.00 C ATOM 221 O CYS A 18 5.932 -5.276 -6.979 1.00 0.00 O ATOM 222 CB CYS A 18 6.268 -2.185 -5.871 1.00 0.00 C ATOM 223 SG CYS A 18 4.618 -1.486 -5.541 1.00 0.00 S ATOM 0 H CYS A 18 5.232 -1.429 -8.122 1.00 0.00 H new ATOM 0 HA CYS A 18 7.405 -3.255 -7.347 1.00 0.00 H new ATOM 0 HB2 CYS A 18 6.529 -2.870 -5.065 1.00 0.00 H new ATOM 0 HB3 CYS A 18 7.002 -1.380 -5.854 1.00 0.00 H new ATOM 0 HG CYS A 18 4.053 -1.157 -6.665 1.00 0.00 H new ATOM 228 N GLY A 19 4.180 -3.935 -7.420 1.00 0.00 N ATOM 229 CA GLY A 19 3.231 -5.033 -7.431 1.00 0.00 C ATOM 230 C GLY A 19 2.198 -4.917 -6.327 1.00 0.00 C ATOM 231 O GLY A 19 1.500 -5.882 -6.016 1.00 0.00 O ATOM 0 H GLY A 19 3.774 -3.016 -7.597 1.00 0.00 H new ATOM 0 HA2 GLY A 19 2.725 -5.063 -8.396 1.00 0.00 H new ATOM 0 HA3 GLY A 19 3.769 -5.975 -7.324 1.00 0.00 H new ATOM 235 N LYS A 20 2.102 -3.733 -5.732 1.00 0.00 N ATOM 236 CA LYS A 20 1.148 -3.493 -4.656 1.00 0.00 C ATOM 237 C LYS A 20 -0.268 -3.347 -5.206 1.00 0.00 C ATOM 238 O LYS A 20 -0.521 -2.521 -6.082 1.00 0.00 O ATOM 239 CB LYS A 20 1.534 -2.235 -3.875 1.00 0.00 C ATOM 240 CG LYS A 20 2.597 -2.478 -2.817 1.00 0.00 C ATOM 241 CD LYS A 20 2.908 -1.212 -2.037 1.00 0.00 C ATOM 242 CE LYS A 20 3.517 -1.529 -0.680 1.00 0.00 C ATOM 243 NZ LYS A 20 3.749 -0.298 0.125 1.00 0.00 N ATOM 0 H LYS A 20 2.673 -2.924 -5.977 1.00 0.00 H new ATOM 0 HA LYS A 20 1.172 -4.352 -3.985 1.00 0.00 H new ATOM 0 HB2 LYS A 20 1.895 -1.480 -4.574 1.00 0.00 H new ATOM 0 HB3 LYS A 20 0.644 -1.827 -3.397 1.00 0.00 H new ATOM 0 HG2 LYS A 20 2.258 -3.255 -2.131 1.00 0.00 H new ATOM 0 HG3 LYS A 20 3.506 -2.846 -3.292 1.00 0.00 H new ATOM 0 HD2 LYS A 20 3.596 -0.590 -2.610 1.00 0.00 H new ATOM 0 HD3 LYS A 20 1.994 -0.634 -1.901 1.00 0.00 H new ATOM 0 HE2 LYS A 20 2.856 -2.201 -0.133 1.00 0.00 H new ATOM 0 HE3 LYS A 20 4.461 -2.055 -0.820 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 4.165 -0.556 1.043 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 4.400 0.333 -0.385 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 2.844 0.191 0.280 1.00 0.00 H new ATOM 257 N SER A 21 -1.186 -4.155 -4.685 1.00 0.00 N ATOM 258 CA SER A 21 -2.576 -4.117 -5.126 1.00 0.00 C ATOM 259 C SER A 21 -3.439 -3.342 -4.136 1.00 0.00 C ATOM 260 O SER A 21 -3.125 -3.266 -2.948 1.00 0.00 O ATOM 261 CB SER A 21 -3.119 -5.538 -5.292 1.00 0.00 C ATOM 262 OG SER A 21 -2.172 -6.374 -5.934 1.00 0.00 O ATOM 0 H SER A 21 -0.993 -4.843 -3.958 1.00 0.00 H new ATOM 0 HA SER A 21 -2.613 -3.607 -6.089 1.00 0.00 H new ATOM 0 HB2 SER A 21 -3.370 -5.951 -4.315 1.00 0.00 H new ATOM 0 HB3 SER A 21 -4.040 -5.513 -5.874 1.00 0.00 H new ATOM 0 HG SER A 21 -2.542 -7.277 -6.027 1.00 0.00 H new ATOM 268 N PHE A 22 -4.530 -2.769 -4.634 1.00 0.00 N ATOM 269 CA PHE A 22 -5.440 -1.999 -3.794 1.00 0.00 C ATOM 270 C PHE A 22 -6.887 -2.420 -4.031 1.00 0.00 C ATOM 271 O PHE A 22 -7.164 -3.286 -4.861 1.00 0.00 O ATOM 272 CB PHE A 22 -5.281 -0.502 -4.071 1.00 0.00 C ATOM 273 CG PHE A 22 -3.858 -0.027 -3.996 1.00 0.00 C ATOM 274 CD1 PHE A 22 -2.939 -0.393 -4.966 1.00 0.00 C ATOM 275 CD2 PHE A 22 -3.440 0.786 -2.955 1.00 0.00 C ATOM 276 CE1 PHE A 22 -1.629 0.044 -4.899 1.00 0.00 C ATOM 277 CE2 PHE A 22 -2.132 1.226 -2.883 1.00 0.00 C ATOM 278 CZ PHE A 22 -1.225 0.853 -3.856 1.00 0.00 C ATOM 0 H PHE A 22 -4.805 -2.823 -5.615 1.00 0.00 H new ATOM 0 HA PHE A 22 -5.188 -2.198 -2.752 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -5.678 -0.280 -5.061 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -5.881 0.058 -3.354 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -3.249 -1.027 -5.784 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -4.145 1.079 -2.191 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -0.922 -0.247 -5.662 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -1.819 1.861 -2.067 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.202 1.194 -3.801 1.00 0.00 H new ATOM 288 N ILE A 23 -7.805 -1.803 -3.295 1.00 0.00 N ATOM 289 CA ILE A 23 -9.223 -2.113 -3.425 1.00 0.00 C ATOM 290 C ILE A 23 -9.879 -1.248 -4.496 1.00 0.00 C ATOM 291 O ILE A 23 -10.650 -1.741 -5.318 1.00 0.00 O ATOM 292 CB ILE A 23 -9.968 -1.912 -2.091 1.00 0.00 C ATOM 293 CG1 ILE A 23 -9.346 -2.785 -0.999 1.00 0.00 C ATOM 294 CG2 ILE A 23 -11.445 -2.234 -2.257 1.00 0.00 C ATOM 295 CD1 ILE A 23 -9.803 -2.422 0.397 1.00 0.00 C ATOM 0 H ILE A 23 -7.592 -1.085 -2.602 1.00 0.00 H new ATOM 0 HA ILE A 23 -9.291 -3.161 -3.716 1.00 0.00 H new ATOM 0 HB ILE A 23 -9.875 -0.868 -1.792 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -9.594 -3.828 -1.194 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -8.261 -2.700 -1.051 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -11.958 -2.088 -1.307 1.00 0.00 H new ATOM 0 HG22 ILE A 23 -11.879 -1.575 -3.009 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -11.558 -3.271 -2.574 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -9.323 -3.081 1.120 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -9.531 -1.388 0.612 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -10.885 -2.535 0.466 1.00 0.00 H new ATOM 307 N GLN A 24 -9.565 0.043 -4.480 1.00 0.00 N ATOM 308 CA GLN A 24 -10.124 0.976 -5.451 1.00 0.00 C ATOM 309 C GLN A 24 -9.040 1.506 -6.383 1.00 0.00 C ATOM 310 O GLN A 24 -7.908 1.747 -5.962 1.00 0.00 O ATOM 311 CB GLN A 24 -10.811 2.141 -4.734 1.00 0.00 C ATOM 312 CG GLN A 24 -12.146 1.769 -4.111 1.00 0.00 C ATOM 313 CD GLN A 24 -13.064 2.964 -3.943 1.00 0.00 C ATOM 314 OE1 GLN A 24 -12.722 4.083 -4.326 1.00 0.00 O ATOM 315 NE2 GLN A 24 -14.238 2.732 -3.367 1.00 0.00 N ATOM 0 H GLN A 24 -8.927 0.467 -3.806 1.00 0.00 H new ATOM 0 HA GLN A 24 -10.862 0.440 -6.049 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -10.149 2.519 -3.955 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -10.965 2.954 -5.444 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -12.638 1.022 -4.734 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -11.973 1.309 -3.138 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -14.480 1.788 -3.065 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -14.897 3.497 -3.227 1.00 0.00 H new ATOM 324 N SER A 25 -9.393 1.685 -7.652 1.00 0.00 N ATOM 325 CA SER A 25 -8.448 2.182 -8.645 1.00 0.00 C ATOM 326 C SER A 25 -7.816 3.493 -8.186 1.00 0.00 C ATOM 327 O SER A 25 -6.668 3.789 -8.514 1.00 0.00 O ATOM 328 CB SER A 25 -9.149 2.384 -9.990 1.00 0.00 C ATOM 329 OG SER A 25 -10.097 3.435 -9.918 1.00 0.00 O ATOM 0 H SER A 25 -10.326 1.493 -8.017 1.00 0.00 H new ATOM 0 HA SER A 25 -7.658 1.440 -8.762 1.00 0.00 H new ATOM 0 HB2 SER A 25 -8.410 2.609 -10.759 1.00 0.00 H new ATOM 0 HB3 SER A 25 -9.647 1.461 -10.287 1.00 0.00 H new ATOM 0 HG SER A 25 -10.530 3.545 -10.790 1.00 0.00 H new ATOM 335 N ALA A 26 -8.576 4.274 -7.425 1.00 0.00 N ATOM 336 CA ALA A 26 -8.091 5.552 -6.919 1.00 0.00 C ATOM 337 C ALA A 26 -6.855 5.363 -6.046 1.00 0.00 C ATOM 338 O ALA A 26 -5.910 6.150 -6.112 1.00 0.00 O ATOM 339 CB ALA A 26 -9.188 6.260 -6.138 1.00 0.00 C ATOM 0 H ALA A 26 -9.530 4.044 -7.146 1.00 0.00 H new ATOM 0 HA ALA A 26 -7.810 6.170 -7.772 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -8.812 7.213 -5.766 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -10.043 6.437 -6.791 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -9.496 5.638 -5.297 1.00 0.00 H new ATOM 345 N HIS A 27 -6.868 4.315 -5.228 1.00 0.00 N ATOM 346 CA HIS A 27 -5.747 4.023 -4.341 1.00 0.00 C ATOM 347 C HIS A 27 -4.481 3.736 -5.142 1.00 0.00 C ATOM 348 O HIS A 27 -3.397 4.211 -4.802 1.00 0.00 O ATOM 349 CB HIS A 27 -6.078 2.831 -3.442 1.00 0.00 C ATOM 350 CG HIS A 27 -7.295 3.039 -2.595 1.00 0.00 C ATOM 351 ND1 HIS A 27 -8.109 2.006 -2.180 1.00 0.00 N ATOM 352 CD2 HIS A 27 -7.835 4.170 -2.083 1.00 0.00 C ATOM 353 CE1 HIS A 27 -9.097 2.492 -1.451 1.00 0.00 C ATOM 354 NE2 HIS A 27 -8.954 3.803 -1.376 1.00 0.00 N ATOM 0 H HIS A 27 -7.642 3.654 -5.161 1.00 0.00 H new ATOM 0 HA HIS A 27 -5.570 4.900 -3.718 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -6.225 1.948 -4.063 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -5.225 2.627 -2.794 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -7.456 5.174 -2.207 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -9.888 1.916 -0.994 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -9.574 4.439 -0.875 1.00 0.00 H new ATOM 362 N LEU A 28 -4.626 2.955 -6.207 1.00 0.00 N ATOM 363 CA LEU A 28 -3.493 2.604 -7.057 1.00 0.00 C ATOM 364 C LEU A 28 -3.042 3.802 -7.886 1.00 0.00 C ATOM 365 O LEU A 28 -1.883 4.213 -7.821 1.00 0.00 O ATOM 366 CB LEU A 28 -3.865 1.441 -7.980 1.00 0.00 C ATOM 367 CG LEU A 28 -2.843 1.091 -9.063 1.00 0.00 C ATOM 368 CD1 LEU A 28 -1.697 0.284 -8.474 1.00 0.00 C ATOM 369 CD2 LEU A 28 -3.509 0.326 -10.197 1.00 0.00 C ATOM 0 H LEU A 28 -5.516 2.553 -6.502 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.667 2.300 -6.413 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -4.032 0.556 -7.367 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -4.812 1.677 -8.465 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.437 2.019 -9.466 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.980 0.044 -9.259 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -1.203 0.867 -7.697 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -2.086 -0.639 -8.043 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -2.767 0.085 -10.958 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -3.943 -0.596 -9.809 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.295 0.939 -10.637 1.00 0.00 H new ATOM 381 N ILE A 29 -3.965 4.359 -8.663 1.00 0.00 N ATOM 382 CA ILE A 29 -3.662 5.512 -9.502 1.00 0.00 C ATOM 383 C ILE A 29 -2.837 6.544 -8.740 1.00 0.00 C ATOM 384 O ILE A 29 -2.014 7.248 -9.325 1.00 0.00 O ATOM 385 CB ILE A 29 -4.947 6.182 -10.023 1.00 0.00 C ATOM 386 CG1 ILE A 29 -5.766 5.189 -10.850 1.00 0.00 C ATOM 387 CG2 ILE A 29 -4.605 7.413 -10.848 1.00 0.00 C ATOM 388 CD1 ILE A 29 -7.253 5.466 -10.827 1.00 0.00 C ATOM 0 H ILE A 29 -4.928 4.031 -8.729 1.00 0.00 H new ATOM 0 HA ILE A 29 -3.085 5.143 -10.350 1.00 0.00 H new ATOM 0 HB ILE A 29 -5.548 6.497 -9.170 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -5.416 5.212 -11.882 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -5.586 4.181 -10.475 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -5.523 7.876 -11.209 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -4.059 8.125 -10.230 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -3.987 7.122 -11.697 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -7.771 4.723 -11.434 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -7.617 5.414 -9.801 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -7.444 6.461 -11.229 1.00 0.00 H new ATOM 400 N GLN A 30 -3.062 6.626 -7.433 1.00 0.00 N ATOM 401 CA GLN A 30 -2.338 7.571 -6.591 1.00 0.00 C ATOM 402 C GLN A 30 -0.955 7.036 -6.237 1.00 0.00 C ATOM 403 O GLN A 30 0.013 7.793 -6.157 1.00 0.00 O ATOM 404 CB GLN A 30 -3.129 7.859 -5.314 1.00 0.00 C ATOM 405 CG GLN A 30 -4.184 8.940 -5.482 1.00 0.00 C ATOM 406 CD GLN A 30 -4.764 9.400 -4.159 1.00 0.00 C ATOM 407 OE1 GLN A 30 -4.262 9.048 -3.091 1.00 0.00 O ATOM 408 NE2 GLN A 30 -5.828 10.193 -4.222 1.00 0.00 N ATOM 0 H GLN A 30 -3.740 6.050 -6.934 1.00 0.00 H new ATOM 0 HA GLN A 30 -2.216 8.498 -7.151 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -3.612 6.940 -4.981 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -2.436 8.158 -4.527 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -3.745 9.794 -5.998 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -4.987 8.563 -6.115 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -6.212 10.460 -5.128 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -6.261 10.535 -3.364 1.00 0.00 H new ATOM 417 N HIS A 31 -0.868 5.727 -6.026 1.00 0.00 N ATOM 418 CA HIS A 31 0.398 5.090 -5.681 1.00 0.00 C ATOM 419 C HIS A 31 1.402 5.224 -6.821 1.00 0.00 C ATOM 420 O HIS A 31 2.498 5.752 -6.636 1.00 0.00 O ATOM 421 CB HIS A 31 0.177 3.613 -5.351 1.00 0.00 C ATOM 422 CG HIS A 31 1.449 2.835 -5.205 1.00 0.00 C ATOM 423 ND1 HIS A 31 2.287 2.960 -4.118 1.00 0.00 N ATOM 424 CD2 HIS A 31 2.023 1.917 -6.017 1.00 0.00 C ATOM 425 CE1 HIS A 31 3.323 2.154 -4.268 1.00 0.00 C ATOM 426 NE2 HIS A 31 3.186 1.509 -5.413 1.00 0.00 N ATOM 0 H HIS A 31 -1.659 5.086 -6.088 1.00 0.00 H new ATOM 0 HA HIS A 31 0.803 5.594 -4.803 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -0.394 3.537 -4.425 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -0.428 3.160 -6.136 1.00 0.00 H new ATOM 0 HD2 HIS A 31 1.638 1.570 -6.964 1.00 0.00 H new ATOM 0 HE1 HIS A 31 4.142 2.042 -3.573 1.00 0.00 H new ATOM 0 HE2 HIS A 31 3.838 0.820 -5.787 1.00 0.00 H new ATOM 434 N GLN A 32 1.021 4.741 -8.000 1.00 0.00 N ATOM 435 CA GLN A 32 1.889 4.806 -9.169 1.00 0.00 C ATOM 436 C GLN A 32 2.681 6.110 -9.187 1.00 0.00 C ATOM 437 O GLN A 32 3.787 6.168 -9.725 1.00 0.00 O ATOM 438 CB GLN A 32 1.064 4.679 -10.451 1.00 0.00 C ATOM 439 CG GLN A 32 0.555 3.270 -10.709 1.00 0.00 C ATOM 440 CD GLN A 32 0.108 3.065 -12.143 1.00 0.00 C ATOM 441 OE1 GLN A 32 -0.107 4.027 -12.882 1.00 0.00 O ATOM 442 NE2 GLN A 32 -0.034 1.808 -12.546 1.00 0.00 N ATOM 0 H GLN A 32 0.117 4.301 -8.170 1.00 0.00 H new ATOM 0 HA GLN A 32 2.593 3.975 -9.114 1.00 0.00 H new ATOM 0 HB2 GLN A 32 0.214 5.359 -10.395 1.00 0.00 H new ATOM 0 HB3 GLN A 32 1.672 4.998 -11.298 1.00 0.00 H new ATOM 0 HG2 GLN A 32 1.342 2.554 -10.472 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -0.279 3.060 -10.039 1.00 0.00 H new ATOM 0 HE21 GLN A 32 0.155 1.041 -11.901 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -0.332 1.609 -13.501 1.00 0.00 H new ATOM 451 N ARG A 33 2.108 7.153 -8.596 1.00 0.00 N ATOM 452 CA ARG A 33 2.760 8.456 -8.546 1.00 0.00 C ATOM 453 C ARG A 33 4.020 8.401 -7.688 1.00 0.00 C ATOM 454 O ARG A 33 5.074 8.901 -8.083 1.00 0.00 O ATOM 455 CB ARG A 33 1.799 9.510 -7.992 1.00 0.00 C ATOM 456 CG ARG A 33 0.548 9.697 -8.836 1.00 0.00 C ATOM 457 CD ARG A 33 -0.242 10.919 -8.397 1.00 0.00 C ATOM 458 NE ARG A 33 0.335 12.158 -8.911 1.00 0.00 N ATOM 459 CZ ARG A 33 0.156 13.345 -8.341 1.00 0.00 C ATOM 460 NH1 ARG A 33 -0.580 13.452 -7.244 1.00 0.00 N ATOM 461 NH2 ARG A 33 0.715 14.426 -8.868 1.00 0.00 N ATOM 0 H ARG A 33 1.194 7.121 -8.145 1.00 0.00 H new ATOM 0 HA ARG A 33 3.044 8.731 -9.562 1.00 0.00 H new ATOM 0 HB2 ARG A 33 1.506 9.227 -6.981 1.00 0.00 H new ATOM 0 HB3 ARG A 33 2.322 10.463 -7.917 1.00 0.00 H new ATOM 0 HG2 ARG A 33 0.827 9.800 -9.885 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -0.080 8.809 -8.759 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -1.272 10.828 -8.743 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -0.273 10.958 -7.308 1.00 0.00 H new ATOM 0 HE ARG A 33 0.907 12.110 -9.754 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -1.010 12.622 -6.836 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -0.716 14.364 -6.808 1.00 0.00 H new ATOM 0 HH21 ARG A 33 1.283 14.347 -9.712 1.00 0.00 H new ATOM 0 HH22 ARG A 33 0.577 15.337 -8.430 1.00 0.00 H new ATOM 475 N ILE A 34 3.904 7.790 -6.514 1.00 0.00 N ATOM 476 CA ILE A 34 5.034 7.670 -5.601 1.00 0.00 C ATOM 477 C ILE A 34 6.203 6.952 -6.266 1.00 0.00 C ATOM 478 O ILE A 34 7.337 7.017 -5.790 1.00 0.00 O ATOM 479 CB ILE A 34 4.643 6.912 -4.318 1.00 0.00 C ATOM 480 CG1 ILE A 34 4.595 5.406 -4.584 1.00 0.00 C ATOM 481 CG2 ILE A 34 3.301 7.406 -3.799 1.00 0.00 C ATOM 482 CD1 ILE A 34 5.896 4.697 -4.282 1.00 0.00 C ATOM 0 H ILE A 34 3.039 7.370 -6.173 1.00 0.00 H new ATOM 0 HA ILE A 34 5.336 8.683 -5.337 1.00 0.00 H new ATOM 0 HB ILE A 34 5.398 7.104 -3.556 1.00 0.00 H new ATOM 0 HG12 ILE A 34 3.801 4.964 -3.981 1.00 0.00 H new ATOM 0 HG13 ILE A 34 4.333 5.238 -5.629 1.00 0.00 H new ATOM 0 HG21 ILE A 34 3.039 6.861 -2.892 1.00 0.00 H new ATOM 0 HG22 ILE A 34 3.367 8.471 -3.576 1.00 0.00 H new ATOM 0 HG23 ILE A 34 2.535 7.241 -4.556 1.00 0.00 H new ATOM 0 HD11 ILE A 34 5.788 3.633 -4.494 1.00 0.00 H new ATOM 0 HD12 ILE A 34 6.689 5.112 -4.903 1.00 0.00 H new ATOM 0 HD13 ILE A 34 6.149 4.834 -3.231 1.00 0.00 H new ATOM 494 N HIS A 35 5.920 6.267 -7.369 1.00 0.00 N ATOM 495 CA HIS A 35 6.949 5.538 -8.102 1.00 0.00 C ATOM 496 C HIS A 35 7.714 6.470 -9.037 1.00 0.00 C ATOM 497 O HIS A 35 8.935 6.376 -9.164 1.00 0.00 O ATOM 498 CB HIS A 35 6.323 4.395 -8.902 1.00 0.00 C ATOM 499 CG HIS A 35 6.233 3.109 -8.139 1.00 0.00 C ATOM 500 ND1 HIS A 35 7.326 2.496 -7.565 1.00 0.00 N ATOM 501 CD2 HIS A 35 5.170 2.321 -7.856 1.00 0.00 C ATOM 502 CE1 HIS A 35 6.940 1.386 -6.963 1.00 0.00 C ATOM 503 NE2 HIS A 35 5.636 1.256 -7.124 1.00 0.00 N ATOM 0 H HIS A 35 4.987 6.201 -7.775 1.00 0.00 H new ATOM 0 HA HIS A 35 7.650 5.123 -7.378 1.00 0.00 H new ATOM 0 HB2 HIS A 35 5.323 4.690 -9.220 1.00 0.00 H new ATOM 0 HB3 HIS A 35 6.910 4.231 -9.806 1.00 0.00 H new ATOM 0 HD1 HIS A 35 8.284 2.845 -7.600 1.00 0.00 H new ATOM 0 HD2 HIS A 35 4.146 2.497 -8.151 1.00 0.00 H new ATOM 0 HE1 HIS A 35 7.582 0.701 -6.429 1.00 0.00 H new