USER MOD reduce.3.24.130724 H: found=0, std=0, add=192, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 187 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 10:sc= -1.85 USER MOD Set 1.2: A 18 CYS SG : rot -47:sc= -0.891 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -3.28 K(o=-12,f=-16!) USER MOD Set 1.4: A 35 HIS :FLIP no HE2:sc= -6.2! C(o=-13!,f=-12!) USER MOD Set 2.1: A 13 HIS : no HD1:sc= -3.56! C(o=-3.5!,f=-4.2!) USER MOD Set 2.2: A 25 ASN : amide:sc= 0.0375 K(o=-3.5,f=-4.2) USER MOD Single : A 20 LYS NZ :NH3+ -177:sc= 1.13 (180deg=1.13) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 GLN : amide:sc= -1.01 K(o=-1,f=-5.6!) USER MOD Single : A 32 GLN : amide:sc= -0.359 K(o=-0.36,f=-2!) USER MOD ----------------------------------------------------------------- ATOM 124 N PRO A 12 -1.885 -8.826 -0.519 1.00 0.00 N ATOM 125 CA PRO A 12 -2.337 -8.465 -1.866 1.00 0.00 C ATOM 126 C PRO A 12 -2.302 -6.960 -2.105 1.00 0.00 C ATOM 127 O PRO A 12 -2.740 -6.477 -3.150 1.00 0.00 O ATOM 128 CB PRO A 12 -3.778 -8.980 -1.906 1.00 0.00 C ATOM 129 CG PRO A 12 -4.214 -8.997 -0.482 1.00 0.00 C ATOM 130 CD PRO A 12 -2.986 -9.322 0.323 1.00 0.00 C ATOM 0 HA PRO A 12 -1.696 -8.890 -2.639 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -4.414 -8.330 -2.507 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -3.831 -9.975 -2.348 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -4.629 -8.032 -0.189 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -4.994 -9.741 -0.322 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -3.001 -8.830 1.295 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -2.899 -10.393 0.509 1.00 0.00 H new ATOM 138 N HIS A 13 -1.778 -6.222 -1.131 1.00 0.00 N ATOM 139 CA HIS A 13 -1.685 -4.771 -1.237 1.00 0.00 C ATOM 140 C HIS A 13 -0.447 -4.251 -0.511 1.00 0.00 C ATOM 141 O HIS A 13 -0.415 -4.196 0.718 1.00 0.00 O ATOM 142 CB HIS A 13 -2.941 -4.115 -0.662 1.00 0.00 C ATOM 143 CG HIS A 13 -4.195 -4.477 -1.395 1.00 0.00 C ATOM 144 ND1 HIS A 13 -4.477 -4.033 -2.670 1.00 0.00 N ATOM 145 CD2 HIS A 13 -5.245 -5.248 -1.027 1.00 0.00 C ATOM 146 CE1 HIS A 13 -5.646 -4.513 -3.053 1.00 0.00 C ATOM 147 NE2 HIS A 13 -6.133 -5.254 -2.074 1.00 0.00 N ATOM 0 H HIS A 13 -1.412 -6.606 -0.260 1.00 0.00 H new ATOM 0 HA HIS A 13 -1.600 -4.513 -2.293 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -3.045 -4.404 0.384 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -2.817 -3.032 -0.683 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -5.362 -5.763 -0.085 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -6.123 -4.331 -4.005 1.00 0.00 H new ATOM 0 HE2 HIS A 13 -7.024 -5.750 -2.093 1.00 0.00 H new ATOM 155 N GLU A 14 0.568 -3.872 -1.280 1.00 0.00 N ATOM 156 CA GLU A 14 1.808 -3.359 -0.709 1.00 0.00 C ATOM 157 C GLU A 14 1.941 -1.859 -0.957 1.00 0.00 C ATOM 158 O GLU A 14 1.443 -1.336 -1.954 1.00 0.00 O ATOM 159 CB GLU A 14 3.012 -4.094 -1.303 1.00 0.00 C ATOM 160 CG GLU A 14 4.193 -4.194 -0.353 1.00 0.00 C ATOM 161 CD GLU A 14 5.165 -5.291 -0.744 1.00 0.00 C ATOM 162 OE1 GLU A 14 4.759 -6.472 -0.742 1.00 0.00 O ATOM 163 OE2 GLU A 14 6.331 -4.967 -1.053 1.00 0.00 O ATOM 0 H GLU A 14 0.557 -3.910 -2.299 1.00 0.00 H new ATOM 0 HA GLU A 14 1.781 -3.531 0.367 1.00 0.00 H new ATOM 0 HB2 GLU A 14 2.706 -5.098 -1.596 1.00 0.00 H new ATOM 0 HB3 GLU A 14 3.329 -3.580 -2.211 1.00 0.00 H new ATOM 0 HG2 GLU A 14 4.718 -3.239 -0.331 1.00 0.00 H new ATOM 0 HG3 GLU A 14 3.827 -4.380 0.657 1.00 0.00 H new ATOM 170 N CYS A 15 2.616 -1.172 -0.041 1.00 0.00 N ATOM 171 CA CYS A 15 2.815 0.267 -0.157 1.00 0.00 C ATOM 172 C CYS A 15 4.158 0.580 -0.810 1.00 0.00 C ATOM 173 O CYS A 15 5.215 0.324 -0.232 1.00 0.00 O ATOM 174 CB CYS A 15 2.739 0.926 1.222 1.00 0.00 C ATOM 175 SG CYS A 15 2.631 2.744 1.172 1.00 0.00 S ATOM 0 H CYS A 15 3.034 -1.590 0.790 1.00 0.00 H new ATOM 0 HA CYS A 15 2.022 0.669 -0.788 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.870 0.535 1.752 1.00 0.00 H new ATOM 0 HB3 CYS A 15 3.619 0.641 1.798 1.00 0.00 H new ATOM 0 HG CYS A 15 2.428 3.133 -0.052 1.00 0.00 H new ATOM 180 N ARG A 16 4.108 1.136 -2.016 1.00 0.00 N ATOM 181 CA ARG A 16 5.321 1.483 -2.748 1.00 0.00 C ATOM 182 C ARG A 16 6.028 2.668 -2.097 1.00 0.00 C ATOM 183 O ARG A 16 7.190 2.945 -2.389 1.00 0.00 O ATOM 184 CB ARG A 16 4.986 1.812 -4.204 1.00 0.00 C ATOM 185 CG ARG A 16 6.210 1.934 -5.097 1.00 0.00 C ATOM 186 CD ARG A 16 6.592 0.594 -5.706 1.00 0.00 C ATOM 187 NE ARG A 16 7.956 0.598 -6.228 1.00 0.00 N ATOM 188 CZ ARG A 16 8.422 -0.315 -7.072 1.00 0.00 C ATOM 189 NH1 ARG A 16 7.638 -1.300 -7.488 1.00 0.00 N ATOM 190 NH2 ARG A 16 9.675 -0.243 -7.503 1.00 0.00 N ATOM 0 H ARG A 16 3.241 1.356 -2.507 1.00 0.00 H new ATOM 0 HA ARG A 16 5.991 0.623 -2.722 1.00 0.00 H new ATOM 0 HB2 ARG A 16 4.332 1.036 -4.602 1.00 0.00 H new ATOM 0 HB3 ARG A 16 4.428 2.747 -4.237 1.00 0.00 H new ATOM 0 HG2 ARG A 16 6.011 2.653 -5.892 1.00 0.00 H new ATOM 0 HG3 ARG A 16 7.047 2.323 -4.517 1.00 0.00 H new ATOM 0 HD2 ARG A 16 6.495 -0.187 -4.952 1.00 0.00 H new ATOM 0 HD3 ARG A 16 5.897 0.350 -6.510 1.00 0.00 H new ATOM 0 HE ARG A 16 8.585 1.343 -5.928 1.00 0.00 H new ATOM 0 HH11 ARG A 16 6.674 -1.358 -7.160 1.00 0.00 H new ATOM 0 HH12 ARG A 16 7.999 -2.000 -8.136 1.00 0.00 H new ATOM 0 HH21 ARG A 16 10.281 0.514 -7.186 1.00 0.00 H new ATOM 0 HH22 ARG A 16 10.032 -0.945 -8.151 1.00 0.00 H new ATOM 204 N GLU A 17 5.318 3.362 -1.214 1.00 0.00 N ATOM 205 CA GLU A 17 5.878 4.518 -0.523 1.00 0.00 C ATOM 206 C GLU A 17 6.920 4.085 0.504 1.00 0.00 C ATOM 207 O GLU A 17 8.065 4.537 0.472 1.00 0.00 O ATOM 208 CB GLU A 17 4.768 5.316 0.165 1.00 0.00 C ATOM 209 CG GLU A 17 3.668 5.768 -0.780 1.00 0.00 C ATOM 210 CD GLU A 17 4.061 6.987 -1.593 1.00 0.00 C ATOM 211 OE1 GLU A 17 4.853 7.809 -1.086 1.00 0.00 O ATOM 212 OE2 GLU A 17 3.577 7.117 -2.737 1.00 0.00 O ATOM 0 H GLU A 17 4.354 3.144 -0.960 1.00 0.00 H new ATOM 0 HA GLU A 17 6.365 5.152 -1.264 1.00 0.00 H new ATOM 0 HB2 GLU A 17 4.329 4.706 0.954 1.00 0.00 H new ATOM 0 HB3 GLU A 17 5.205 6.191 0.645 1.00 0.00 H new ATOM 0 HG2 GLU A 17 3.416 4.951 -1.456 1.00 0.00 H new ATOM 0 HG3 GLU A 17 2.770 5.994 -0.205 1.00 0.00 H new ATOM 219 N CYS A 18 6.515 3.208 1.416 1.00 0.00 N ATOM 220 CA CYS A 18 7.411 2.714 2.454 1.00 0.00 C ATOM 221 C CYS A 18 7.700 1.228 2.261 1.00 0.00 C ATOM 222 O CYS A 18 8.834 0.779 2.424 1.00 0.00 O ATOM 223 CB CYS A 18 6.803 2.951 3.838 1.00 0.00 C ATOM 224 SG CYS A 18 5.213 2.103 4.106 1.00 0.00 S ATOM 0 H CYS A 18 5.571 2.824 1.457 1.00 0.00 H new ATOM 0 HA CYS A 18 8.350 3.262 2.379 1.00 0.00 H new ATOM 0 HB2 CYS A 18 7.512 2.619 4.596 1.00 0.00 H new ATOM 0 HB3 CYS A 18 6.660 4.022 3.982 1.00 0.00 H new ATOM 0 HG CYS A 18 4.437 2.302 3.082 1.00 0.00 H new ATOM 229 N GLY A 19 6.665 0.469 1.913 1.00 0.00 N ATOM 230 CA GLY A 19 6.828 -0.958 1.704 1.00 0.00 C ATOM 231 C GLY A 19 5.919 -1.782 2.594 1.00 0.00 C ATOM 232 O GLY A 19 6.090 -2.995 2.717 1.00 0.00 O ATOM 0 H GLY A 19 5.717 0.817 1.772 1.00 0.00 H new ATOM 0 HA2 GLY A 19 6.622 -1.195 0.660 1.00 0.00 H new ATOM 0 HA3 GLY A 19 7.865 -1.234 1.894 1.00 0.00 H new ATOM 236 N LYS A 20 4.949 -1.123 3.219 1.00 0.00 N ATOM 237 CA LYS A 20 4.009 -1.801 4.103 1.00 0.00 C ATOM 238 C LYS A 20 3.131 -2.773 3.321 1.00 0.00 C ATOM 239 O LYS A 20 3.169 -2.807 2.091 1.00 0.00 O ATOM 240 CB LYS A 20 3.133 -0.778 4.831 1.00 0.00 C ATOM 241 CG LYS A 20 3.713 -0.315 6.156 1.00 0.00 C ATOM 242 CD LYS A 20 2.633 0.226 7.079 1.00 0.00 C ATOM 243 CE LYS A 20 2.020 -0.879 7.926 1.00 0.00 C ATOM 244 NZ LYS A 20 0.634 -0.544 8.355 1.00 0.00 N ATOM 0 H LYS A 20 4.793 -0.119 3.129 1.00 0.00 H new ATOM 0 HA LYS A 20 4.583 -2.367 4.837 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.987 0.088 4.185 1.00 0.00 H new ATOM 0 HB3 LYS A 20 2.150 -1.214 5.007 1.00 0.00 H new ATOM 0 HG2 LYS A 20 4.224 -1.147 6.641 1.00 0.00 H new ATOM 0 HG3 LYS A 20 4.460 0.458 5.977 1.00 0.00 H new ATOM 0 HD2 LYS A 20 3.058 0.991 7.729 1.00 0.00 H new ATOM 0 HD3 LYS A 20 1.854 0.707 6.487 1.00 0.00 H new ATOM 0 HE2 LYS A 20 2.010 -1.809 7.358 1.00 0.00 H new ATOM 0 HE3 LYS A 20 2.641 -1.050 8.805 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 0.270 -1.298 8.972 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 0.640 0.356 8.875 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 0.023 -0.456 7.518 1.00 0.00 H new ATOM 258 N SER A 21 2.340 -3.560 4.043 1.00 0.00 N ATOM 259 CA SER A 21 1.454 -4.535 3.417 1.00 0.00 C ATOM 260 C SER A 21 0.124 -4.616 4.160 1.00 0.00 C ATOM 261 O SER A 21 0.089 -4.704 5.387 1.00 0.00 O ATOM 262 CB SER A 21 2.118 -5.913 3.385 1.00 0.00 C ATOM 263 OG SER A 21 2.195 -6.472 4.684 1.00 0.00 O ATOM 0 H SER A 21 2.294 -3.542 5.062 1.00 0.00 H new ATOM 0 HA SER A 21 1.260 -4.209 2.395 1.00 0.00 H new ATOM 0 HB2 SER A 21 1.552 -6.578 2.733 1.00 0.00 H new ATOM 0 HB3 SER A 21 3.119 -5.828 2.962 1.00 0.00 H new ATOM 0 HG SER A 21 2.622 -7.353 4.636 1.00 0.00 H new ATOM 269 N PHE A 22 -0.970 -4.584 3.406 1.00 0.00 N ATOM 270 CA PHE A 22 -2.304 -4.653 3.992 1.00 0.00 C ATOM 271 C PHE A 22 -3.139 -5.738 3.317 1.00 0.00 C ATOM 272 O PHE A 22 -3.273 -5.762 2.094 1.00 0.00 O ATOM 273 CB PHE A 22 -3.009 -3.301 3.868 1.00 0.00 C ATOM 274 CG PHE A 22 -2.194 -2.151 4.387 1.00 0.00 C ATOM 275 CD1 PHE A 22 -1.109 -1.674 3.669 1.00 0.00 C ATOM 276 CD2 PHE A 22 -2.513 -1.545 5.591 1.00 0.00 C ATOM 277 CE1 PHE A 22 -0.356 -0.617 4.144 1.00 0.00 C ATOM 278 CE2 PHE A 22 -1.765 -0.487 6.072 1.00 0.00 C ATOM 279 CZ PHE A 22 -0.686 -0.022 5.346 1.00 0.00 C ATOM 0 H PHE A 22 -0.959 -4.511 2.389 1.00 0.00 H new ATOM 0 HA PHE A 22 -2.198 -4.904 5.047 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -3.251 -3.121 2.821 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -3.953 -3.341 4.411 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -0.849 -2.134 2.727 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -3.357 -1.904 6.161 1.00 0.00 H new ATOM 0 HE1 PHE A 22 0.489 -0.257 3.576 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -2.024 -0.025 7.013 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.101 0.806 5.718 1.00 0.00 H new ATOM 289 N SER A 23 -3.698 -6.634 4.124 1.00 0.00 N ATOM 290 CA SER A 23 -4.516 -7.724 3.606 1.00 0.00 C ATOM 291 C SER A 23 -5.679 -7.185 2.778 1.00 0.00 C ATOM 292 O SER A 23 -6.206 -7.874 1.905 1.00 0.00 O ATOM 293 CB SER A 23 -5.049 -8.581 4.756 1.00 0.00 C ATOM 294 OG SER A 23 -4.028 -8.863 5.698 1.00 0.00 O ATOM 0 H SER A 23 -3.599 -6.626 5.139 1.00 0.00 H new ATOM 0 HA SER A 23 -3.889 -8.341 2.962 1.00 0.00 H new ATOM 0 HB2 SER A 23 -5.871 -8.062 5.250 1.00 0.00 H new ATOM 0 HB3 SER A 23 -5.452 -9.514 4.362 1.00 0.00 H new ATOM 0 HG SER A 23 -4.394 -9.410 6.424 1.00 0.00 H new ATOM 300 N PHE A 24 -6.073 -5.947 3.059 1.00 0.00 N ATOM 301 CA PHE A 24 -7.173 -5.314 2.342 1.00 0.00 C ATOM 302 C PHE A 24 -6.715 -4.021 1.674 1.00 0.00 C ATOM 303 O PHE A 24 -5.803 -3.350 2.157 1.00 0.00 O ATOM 304 CB PHE A 24 -8.333 -5.025 3.297 1.00 0.00 C ATOM 305 CG PHE A 24 -9.216 -6.215 3.546 1.00 0.00 C ATOM 306 CD1 PHE A 24 -8.764 -7.283 4.304 1.00 0.00 C ATOM 307 CD2 PHE A 24 -10.497 -6.265 3.021 1.00 0.00 C ATOM 308 CE1 PHE A 24 -9.574 -8.379 4.534 1.00 0.00 C ATOM 309 CE2 PHE A 24 -11.312 -7.359 3.248 1.00 0.00 C ATOM 310 CZ PHE A 24 -10.850 -8.416 4.006 1.00 0.00 C ATOM 0 H PHE A 24 -5.647 -5.363 3.778 1.00 0.00 H new ATOM 0 HA PHE A 24 -7.512 -6.002 1.567 1.00 0.00 H new ATOM 0 HB2 PHE A 24 -7.931 -4.675 4.248 1.00 0.00 H new ATOM 0 HB3 PHE A 24 -8.936 -4.214 2.888 1.00 0.00 H new ATOM 0 HD1 PHE A 24 -7.768 -7.259 4.720 1.00 0.00 H new ATOM 0 HD2 PHE A 24 -10.863 -5.440 2.428 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -9.210 -9.206 5.126 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -12.309 -7.386 2.833 1.00 0.00 H new ATOM 0 HZ PHE A 24 -11.485 -9.271 4.186 1.00 0.00 H new ATOM 320 N ASN A 25 -7.354 -3.678 0.561 1.00 0.00 N ATOM 321 CA ASN A 25 -7.012 -2.466 -0.175 1.00 0.00 C ATOM 322 C ASN A 25 -7.383 -1.221 0.626 1.00 0.00 C ATOM 323 O ASN A 25 -6.524 -0.402 0.953 1.00 0.00 O ATOM 324 CB ASN A 25 -7.726 -2.447 -1.528 1.00 0.00 C ATOM 325 CG ASN A 25 -7.397 -1.207 -2.338 1.00 0.00 C ATOM 326 OD1 ASN A 25 -8.219 -0.300 -2.465 1.00 0.00 O ATOM 327 ND2 ASN A 25 -6.190 -1.164 -2.889 1.00 0.00 N ATOM 0 H ASN A 25 -8.112 -4.222 0.148 1.00 0.00 H new ATOM 0 HA ASN A 25 -5.935 -2.463 -0.341 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -7.446 -3.334 -2.096 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -8.803 -2.498 -1.368 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -5.912 -0.355 -3.445 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -5.541 -1.940 -2.757 1.00 0.00 H new ATOM 334 N SER A 26 -8.668 -1.086 0.938 1.00 0.00 N ATOM 335 CA SER A 26 -9.154 0.060 1.698 1.00 0.00 C ATOM 336 C SER A 26 -8.122 0.505 2.730 1.00 0.00 C ATOM 337 O SER A 26 -7.943 1.698 2.969 1.00 0.00 O ATOM 338 CB SER A 26 -10.472 -0.284 2.393 1.00 0.00 C ATOM 339 OG SER A 26 -10.302 -1.351 3.310 1.00 0.00 O ATOM 0 H SER A 26 -9.391 -1.756 0.676 1.00 0.00 H new ATOM 0 HA SER A 26 -9.323 0.881 1.002 1.00 0.00 H new ATOM 0 HB2 SER A 26 -10.850 0.594 2.917 1.00 0.00 H new ATOM 0 HB3 SER A 26 -11.219 -0.556 1.648 1.00 0.00 H new ATOM 0 HG SER A 26 -11.159 -1.550 3.742 1.00 0.00 H new ATOM 345 N GLN A 27 -7.447 -0.465 3.338 1.00 0.00 N ATOM 346 CA GLN A 27 -6.433 -0.174 4.345 1.00 0.00 C ATOM 347 C GLN A 27 -5.243 0.552 3.726 1.00 0.00 C ATOM 348 O GLN A 27 -4.957 1.700 4.068 1.00 0.00 O ATOM 349 CB GLN A 27 -5.965 -1.467 5.016 1.00 0.00 C ATOM 350 CG GLN A 27 -7.093 -2.271 5.641 1.00 0.00 C ATOM 351 CD GLN A 27 -6.588 -3.420 6.493 1.00 0.00 C ATOM 352 OE1 GLN A 27 -6.779 -4.589 6.155 1.00 0.00 O ATOM 353 NE2 GLN A 27 -5.939 -3.093 7.604 1.00 0.00 N ATOM 0 H GLN A 27 -7.584 -1.458 3.151 1.00 0.00 H new ATOM 0 HA GLN A 27 -6.880 0.476 5.097 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -5.455 -2.086 4.278 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -5.234 -1.223 5.787 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -7.708 -1.612 6.254 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -7.735 -2.663 4.852 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -5.804 -2.111 7.845 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -5.576 -3.824 8.216 1.00 0.00 H new ATOM 362 N LEU A 28 -4.553 -0.124 2.814 1.00 0.00 N ATOM 363 CA LEU A 28 -3.393 0.456 2.147 1.00 0.00 C ATOM 364 C LEU A 28 -3.693 1.873 1.668 1.00 0.00 C ATOM 365 O LEU A 28 -2.802 2.720 1.607 1.00 0.00 O ATOM 366 CB LEU A 28 -2.971 -0.416 0.964 1.00 0.00 C ATOM 367 CG LEU A 28 -1.934 0.191 0.018 1.00 0.00 C ATOM 368 CD1 LEU A 28 -0.674 0.569 0.780 1.00 0.00 C ATOM 369 CD2 LEU A 28 -1.609 -0.778 -1.109 1.00 0.00 C ATOM 0 H LEU A 28 -4.777 -1.075 2.520 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.576 0.501 2.867 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -2.574 -1.353 1.353 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -3.861 -0.663 0.385 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.354 1.097 -0.419 1.00 0.00 H new ATOM 0 HD11 LEU A 28 0.053 0.999 0.091 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -0.920 1.300 1.551 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.250 -0.321 1.246 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -0.870 -0.330 -1.772 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -1.209 -1.701 -0.691 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -2.516 -0.998 -1.672 1.00 0.00 H new ATOM 381 N ILE A 29 -4.954 2.123 1.330 1.00 0.00 N ATOM 382 CA ILE A 29 -5.372 3.438 0.860 1.00 0.00 C ATOM 383 C ILE A 29 -5.372 4.454 1.997 1.00 0.00 C ATOM 384 O ILE A 29 -4.932 5.591 1.828 1.00 0.00 O ATOM 385 CB ILE A 29 -6.775 3.390 0.228 1.00 0.00 C ATOM 386 CG1 ILE A 29 -6.884 2.210 -0.739 1.00 0.00 C ATOM 387 CG2 ILE A 29 -7.079 4.698 -0.487 1.00 0.00 C ATOM 388 CD1 ILE A 29 -6.456 2.544 -2.151 1.00 0.00 C ATOM 0 H ILE A 29 -5.703 1.432 1.373 1.00 0.00 H new ATOM 0 HA ILE A 29 -4.652 3.746 0.102 1.00 0.00 H new ATOM 0 HB ILE A 29 -7.510 3.253 1.022 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -6.272 1.388 -0.367 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -7.915 1.857 -0.754 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -8.074 4.648 -0.929 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -7.039 5.521 0.227 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -6.341 4.863 -1.272 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -6.560 1.661 -2.781 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -7.084 3.344 -2.542 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -5.415 2.868 -2.149 1.00 0.00 H new ATOM 400 N VAL A 30 -5.868 4.036 3.157 1.00 0.00 N ATOM 401 CA VAL A 30 -5.923 4.908 4.324 1.00 0.00 C ATOM 402 C VAL A 30 -4.527 5.185 4.870 1.00 0.00 C ATOM 403 O VAL A 30 -4.292 6.206 5.517 1.00 0.00 O ATOM 404 CB VAL A 30 -6.787 4.295 5.442 1.00 0.00 C ATOM 405 CG1 VAL A 30 -6.765 5.179 6.680 1.00 0.00 C ATOM 406 CG2 VAL A 30 -8.212 4.080 4.956 1.00 0.00 C ATOM 0 H VAL A 30 -6.238 3.098 3.314 1.00 0.00 H new ATOM 0 HA VAL A 30 -6.375 5.845 3.998 1.00 0.00 H new ATOM 0 HB VAL A 30 -6.368 3.325 5.710 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -7.381 4.730 7.459 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -5.740 5.277 7.039 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -7.158 6.165 6.430 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -8.809 3.646 5.759 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -8.643 5.036 4.659 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -8.207 3.403 4.101 1.00 0.00 H new ATOM 416 N HIS A 31 -3.601 4.269 4.604 1.00 0.00 N ATOM 417 CA HIS A 31 -2.226 4.414 5.068 1.00 0.00 C ATOM 418 C HIS A 31 -1.438 5.343 4.148 1.00 0.00 C ATOM 419 O HIS A 31 -0.763 6.262 4.611 1.00 0.00 O ATOM 420 CB HIS A 31 -1.542 3.049 5.140 1.00 0.00 C ATOM 421 CG HIS A 31 -0.046 3.125 5.115 1.00 0.00 C ATOM 422 ND1 HIS A 31 0.708 3.463 6.219 1.00 0.00 N ATOM 423 CD2 HIS A 31 0.835 2.904 4.112 1.00 0.00 C ATOM 424 CE1 HIS A 31 1.989 3.448 5.895 1.00 0.00 C ATOM 425 NE2 HIS A 31 2.093 3.111 4.622 1.00 0.00 N ATOM 0 H HIS A 31 -3.778 3.418 4.070 1.00 0.00 H new ATOM 0 HA HIS A 31 -2.250 4.852 6.066 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -1.856 2.542 6.052 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.880 2.438 4.303 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.594 2.618 3.099 1.00 0.00 H new ATOM 0 HE1 HIS A 31 2.811 3.673 6.558 1.00 0.00 H new ATOM 0 HE2 HIS A 31 2.966 3.019 4.102 1.00 0.00 H new ATOM 433 N GLN A 32 -1.529 5.095 2.846 1.00 0.00 N ATOM 434 CA GLN A 32 -0.824 5.908 1.862 1.00 0.00 C ATOM 435 C GLN A 32 -1.101 7.391 2.083 1.00 0.00 C ATOM 436 O GLN A 32 -0.303 8.246 1.697 1.00 0.00 O ATOM 437 CB GLN A 32 -1.236 5.505 0.446 1.00 0.00 C ATOM 438 CG GLN A 32 -0.578 4.223 -0.038 1.00 0.00 C ATOM 439 CD GLN A 32 -0.434 4.173 -1.546 1.00 0.00 C ATOM 440 OE1 GLN A 32 -0.400 5.209 -2.212 1.00 0.00 O ATOM 441 NE2 GLN A 32 -0.346 2.967 -2.094 1.00 0.00 N ATOM 0 H GLN A 32 -2.084 4.338 2.448 1.00 0.00 H new ATOM 0 HA GLN A 32 0.245 5.735 1.984 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -2.319 5.383 0.413 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -0.985 6.314 -0.240 1.00 0.00 H new ATOM 0 HG2 GLN A 32 0.407 4.129 0.420 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -1.167 3.369 0.295 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -0.379 2.135 -1.504 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -0.246 2.872 -3.105 1.00 0.00 H new ATOM 450 N ARG A 33 -2.237 7.690 2.705 1.00 0.00 N ATOM 451 CA ARG A 33 -2.620 9.070 2.975 1.00 0.00 C ATOM 452 C ARG A 33 -1.611 9.743 3.901 1.00 0.00 C ATOM 453 O ARG A 33 -1.678 10.950 4.135 1.00 0.00 O ATOM 454 CB ARG A 33 -4.015 9.121 3.601 1.00 0.00 C ATOM 455 CG ARG A 33 -5.028 8.227 2.905 1.00 0.00 C ATOM 456 CD ARG A 33 -6.450 8.721 3.122 1.00 0.00 C ATOM 457 NE ARG A 33 -6.758 9.882 2.292 1.00 0.00 N ATOM 458 CZ ARG A 33 -7.702 10.768 2.591 1.00 0.00 C ATOM 459 NH1 ARG A 33 -8.424 10.627 3.693 1.00 0.00 N ATOM 460 NH2 ARG A 33 -7.924 11.799 1.785 1.00 0.00 N ATOM 0 H ARG A 33 -2.908 6.995 3.031 1.00 0.00 H new ATOM 0 HA ARG A 33 -2.634 9.609 2.028 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -3.945 8.829 4.649 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -4.376 10.149 3.580 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -4.812 8.194 1.837 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -4.934 7.208 3.281 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -7.151 7.918 2.896 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -6.588 8.979 4.172 1.00 0.00 H new ATOM 0 HE ARG A 33 -6.220 10.020 1.437 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -8.256 9.836 4.315 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -9.148 11.309 3.919 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -7.370 11.911 0.936 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -8.649 12.479 2.015 1.00 0.00 H new ATOM 474 N ILE A 34 -0.678 8.955 4.424 1.00 0.00 N ATOM 475 CA ILE A 34 0.345 9.475 5.323 1.00 0.00 C ATOM 476 C ILE A 34 1.546 10.000 4.544 1.00 0.00 C ATOM 477 O ILE A 34 2.261 10.888 5.009 1.00 0.00 O ATOM 478 CB ILE A 34 0.822 8.399 6.316 1.00 0.00 C ATOM 479 CG1 ILE A 34 1.803 7.443 5.633 1.00 0.00 C ATOM 480 CG2 ILE A 34 -0.366 7.633 6.878 1.00 0.00 C ATOM 481 CD1 ILE A 34 2.359 6.385 6.560 1.00 0.00 C ATOM 0 H ILE A 34 -0.609 7.954 4.241 1.00 0.00 H new ATOM 0 HA ILE A 34 -0.111 10.294 5.879 1.00 0.00 H new ATOM 0 HB ILE A 34 1.337 8.890 7.142 1.00 0.00 H new ATOM 0 HG12 ILE A 34 1.301 6.955 4.798 1.00 0.00 H new ATOM 0 HG13 ILE A 34 2.629 8.019 5.216 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -0.013 6.876 7.578 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -1.032 8.323 7.396 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -0.906 7.150 6.063 1.00 0.00 H new ATOM 0 HD11 ILE A 34 3.047 5.743 6.009 1.00 0.00 H new ATOM 0 HD12 ILE A 34 2.890 6.864 7.382 1.00 0.00 H new ATOM 0 HD13 ILE A 34 1.541 5.784 6.958 1.00 0.00 H new ATOM 493 N HIS A 35 1.761 9.447 3.355 1.00 0.00 N ATOM 494 CA HIS A 35 2.874 9.862 2.509 1.00 0.00 C ATOM 495 C HIS A 35 2.516 11.114 1.714 1.00 0.00 C ATOM 496 O HIS A 35 3.251 12.102 1.727 1.00 0.00 O ATOM 497 CB HIS A 35 3.266 8.733 1.555 1.00 0.00 C ATOM 498 CG HIS A 35 3.788 7.514 2.252 1.00 0.00 C ATOM 499 ND1 HIS A 35 3.263 6.273 2.378 1.00 0.00 N flip ATOM 500 CD2 HIS A 35 4.991 7.490 2.926 1.00 0.00 C flip ATOM 501 CE1 HIS A 35 4.149 5.529 3.117 1.00 0.00 C flip ATOM 502 NE2 HIS A 35 5.183 6.286 3.435 1.00 0.00 N flip ATOM 0 H HIS A 35 1.179 8.710 2.955 1.00 0.00 H new ATOM 0 HA HIS A 35 3.721 10.093 3.154 1.00 0.00 H new ATOM 0 HB2 HIS A 35 2.398 8.456 0.957 1.00 0.00 H new ATOM 0 HB3 HIS A 35 4.025 9.099 0.864 1.00 0.00 H new ATOM 0 HD1 HIS A 35 2.374 5.950 1.995 1.00 0.00 H new ATOM 0 HD2 HIS A 35 5.670 8.325 3.023 1.00 0.00 H new ATOM 0 HE1 HIS A 35 4.021 4.493 3.393 1.00 0.00 H new