USER MOD reduce.3.24.130724 H: found=0, std=0, add=180, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 176 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 179:sc= -0.889 USER MOD Set 1.2: A 18 CYS SG : rot -115:sc= -0.206 USER MOD Set 1.3: A 31 HIS : no HE2:sc= -3.33 K(o=-5.1,f=-8.9) USER MOD Set 1.4: A 35 HIS : no HE2:sc= -0.64 K(o=-5.1,f=-6.1) USER MOD Single : A 13 SER OG : rot 30:sc= 0.484 USER MOD Single : A 16 GLN : amide:sc= -1.86 K(o=-1.9,f=-2.4!) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 HIS : no HD1:sc= -5.09! C(o=-5.1!,f=-6!) USER MOD Single : A 25 SER OG : rot 180:sc= -0.0612 USER MOD Single : A 26 SER OG : rot 180:sc= 0.0102 USER MOD Single : A 32 GLN :FLIP amide:sc= -1.24! F(o=-1.8,f=-1.2!) USER MOD ----------------------------------------------------------------- ATOM 136 N SER A 13 -4.850 2.431 1.867 1.00 0.00 N ATOM 137 CA SER A 13 -3.516 1.866 1.701 1.00 0.00 C ATOM 138 C SER A 13 -3.509 0.379 2.043 1.00 0.00 C ATOM 139 O SER A 13 -3.038 -0.021 3.107 1.00 0.00 O ATOM 140 CB SER A 13 -2.511 2.608 2.584 1.00 0.00 C ATOM 141 OG SER A 13 -2.830 3.986 2.672 1.00 0.00 O ATOM 0 HA SER A 13 -3.227 1.982 0.657 1.00 0.00 H new ATOM 0 HB2 SER A 13 -2.504 2.169 3.581 1.00 0.00 H new ATOM 0 HB3 SER A 13 -1.507 2.489 2.177 1.00 0.00 H new ATOM 0 HG SER A 13 -3.799 4.104 2.584 1.00 0.00 H new ATOM 147 N GLU A 14 -4.036 -0.433 1.132 1.00 0.00 N ATOM 148 CA GLU A 14 -4.092 -1.876 1.338 1.00 0.00 C ATOM 149 C GLU A 14 -2.896 -2.565 0.686 1.00 0.00 C ATOM 150 O GLU A 14 -2.408 -2.131 -0.358 1.00 0.00 O ATOM 151 CB GLU A 14 -5.394 -2.444 0.769 1.00 0.00 C ATOM 152 CG GLU A 14 -5.384 -3.957 0.621 1.00 0.00 C ATOM 153 CD GLU A 14 -6.658 -4.489 -0.007 1.00 0.00 C ATOM 154 OE1 GLU A 14 -7.705 -3.819 0.117 1.00 0.00 O ATOM 155 OE2 GLU A 14 -6.608 -5.575 -0.621 1.00 0.00 O ATOM 0 H GLU A 14 -4.430 -0.117 0.246 1.00 0.00 H new ATOM 0 HA GLU A 14 -4.059 -2.066 2.411 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -6.221 -2.156 1.418 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -5.582 -1.993 -0.205 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -4.531 -4.253 0.010 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -5.248 -4.414 1.601 1.00 0.00 H new ATOM 162 N CYS A 15 -2.429 -3.641 1.310 1.00 0.00 N ATOM 163 CA CYS A 15 -1.290 -4.391 0.793 1.00 0.00 C ATOM 164 C CYS A 15 -1.742 -5.429 -0.229 1.00 0.00 C ATOM 165 O CYS A 15 -2.374 -6.425 0.121 1.00 0.00 O ATOM 166 CB CYS A 15 -0.543 -5.077 1.938 1.00 0.00 C ATOM 167 SG CYS A 15 1.140 -5.623 1.506 1.00 0.00 S ATOM 0 H CYS A 15 -2.822 -4.013 2.175 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.618 -3.689 0.299 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -0.485 -4.390 2.783 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -1.120 -5.941 2.268 1.00 0.00 H new ATOM 0 HG CYS A 15 1.701 -6.164 2.546 1.00 0.00 H new ATOM 172 N GLN A 16 -1.412 -5.189 -1.494 1.00 0.00 N ATOM 173 CA GLN A 16 -1.784 -6.103 -2.567 1.00 0.00 C ATOM 174 C GLN A 16 -1.044 -7.430 -2.432 1.00 0.00 C ATOM 175 O GLN A 16 -1.467 -8.445 -2.985 1.00 0.00 O ATOM 176 CB GLN A 16 -1.483 -5.475 -3.929 1.00 0.00 C ATOM 177 CG GLN A 16 -0.027 -5.075 -4.107 1.00 0.00 C ATOM 178 CD GLN A 16 0.816 -6.188 -4.697 1.00 0.00 C ATOM 179 OE1 GLN A 16 0.327 -7.005 -5.478 1.00 0.00 O ATOM 180 NE2 GLN A 16 2.090 -6.227 -4.326 1.00 0.00 N ATOM 0 H GLN A 16 -0.888 -4.369 -1.801 1.00 0.00 H new ATOM 0 HA GLN A 16 -2.854 -6.294 -2.492 1.00 0.00 H new ATOM 0 HB2 GLN A 16 -1.755 -6.181 -4.713 1.00 0.00 H new ATOM 0 HB3 GLN A 16 -2.112 -4.594 -4.060 1.00 0.00 H new ATOM 0 HG2 GLN A 16 0.029 -4.200 -4.754 1.00 0.00 H new ATOM 0 HG3 GLN A 16 0.387 -4.784 -3.141 1.00 0.00 H new ATOM 0 HE21 GLN A 16 2.454 -5.530 -3.676 1.00 0.00 H new ATOM 0 HE22 GLN A 16 2.705 -6.954 -4.691 1.00 0.00 H new ATOM 189 N GLU A 17 0.062 -7.414 -1.695 1.00 0.00 N ATOM 190 CA GLU A 17 0.860 -8.616 -1.489 1.00 0.00 C ATOM 191 C GLU A 17 0.070 -9.668 -0.716 1.00 0.00 C ATOM 192 O GLU A 17 -0.046 -10.815 -1.147 1.00 0.00 O ATOM 193 CB GLU A 17 2.150 -8.277 -0.739 1.00 0.00 C ATOM 194 CG GLU A 17 3.143 -7.479 -1.566 1.00 0.00 C ATOM 195 CD GLU A 17 3.866 -8.330 -2.592 1.00 0.00 C ATOM 196 OE1 GLU A 17 3.183 -8.982 -3.408 1.00 0.00 O ATOM 197 OE2 GLU A 17 5.115 -8.345 -2.577 1.00 0.00 O ATOM 0 H GLU A 17 0.425 -6.582 -1.231 1.00 0.00 H new ATOM 0 HA GLU A 17 1.114 -9.024 -2.467 1.00 0.00 H new ATOM 0 HB2 GLU A 17 1.900 -7.711 0.159 1.00 0.00 H new ATOM 0 HB3 GLU A 17 2.624 -9.202 -0.411 1.00 0.00 H new ATOM 0 HG2 GLU A 17 2.619 -6.670 -2.075 1.00 0.00 H new ATOM 0 HG3 GLU A 17 3.874 -7.017 -0.903 1.00 0.00 H new ATOM 204 N CYS A 18 -0.470 -9.269 0.431 1.00 0.00 N ATOM 205 CA CYS A 18 -1.248 -10.175 1.267 1.00 0.00 C ATOM 206 C CYS A 18 -2.719 -9.769 1.286 1.00 0.00 C ATOM 207 O CYS A 18 -3.608 -10.618 1.249 1.00 0.00 O ATOM 208 CB CYS A 18 -0.693 -10.190 2.693 1.00 0.00 C ATOM 209 SG CYS A 18 -0.624 -8.550 3.481 1.00 0.00 S ATOM 0 H CYS A 18 -0.383 -8.323 0.803 1.00 0.00 H new ATOM 0 HA CYS A 18 -1.171 -11.177 0.844 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -1.309 -10.849 3.304 1.00 0.00 H new ATOM 0 HB3 CYS A 18 0.310 -10.616 2.677 1.00 0.00 H new ATOM 0 HG CYS A 18 0.616 -8.225 3.698 1.00 0.00 H new ATOM 214 N GLY A 19 -2.966 -8.464 1.345 1.00 0.00 N ATOM 215 CA GLY A 19 -4.330 -7.968 1.369 1.00 0.00 C ATOM 216 C GLY A 19 -4.703 -7.359 2.705 1.00 0.00 C ATOM 217 O GLY A 19 -5.812 -7.558 3.200 1.00 0.00 O ATOM 0 H GLY A 19 -2.247 -7.742 1.377 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -4.455 -7.221 0.585 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -5.014 -8.786 1.142 1.00 0.00 H new ATOM 221 N LYS A 20 -3.773 -6.614 3.294 1.00 0.00 N ATOM 222 CA LYS A 20 -4.007 -5.973 4.583 1.00 0.00 C ATOM 223 C LYS A 20 -4.278 -4.482 4.407 1.00 0.00 C ATOM 224 O LYS A 20 -3.463 -3.757 3.836 1.00 0.00 O ATOM 225 CB LYS A 20 -2.803 -6.179 5.505 1.00 0.00 C ATOM 226 CG LYS A 20 -3.139 -6.051 6.981 1.00 0.00 C ATOM 227 CD LYS A 20 -2.145 -6.808 7.846 1.00 0.00 C ATOM 228 CE LYS A 20 -2.212 -6.356 9.297 1.00 0.00 C ATOM 229 NZ LYS A 20 -3.369 -6.961 10.013 1.00 0.00 N ATOM 0 H LYS A 20 -2.849 -6.439 2.898 1.00 0.00 H new ATOM 0 HA LYS A 20 -4.885 -6.433 5.036 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -2.380 -7.167 5.321 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -2.033 -5.450 5.252 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -3.142 -4.999 7.265 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -4.144 -6.433 7.161 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -2.350 -7.877 7.787 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -1.136 -6.655 7.462 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -1.287 -6.629 9.805 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -2.289 -5.269 9.336 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -3.380 -6.629 10.998 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -4.253 -6.680 9.543 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -3.283 -7.997 9.998 1.00 0.00 H new ATOM 243 N ILE A 21 -5.425 -4.032 4.904 1.00 0.00 N ATOM 244 CA ILE A 21 -5.801 -2.627 4.804 1.00 0.00 C ATOM 245 C ILE A 21 -5.170 -1.808 5.926 1.00 0.00 C ATOM 246 O ILE A 21 -5.165 -2.224 7.085 1.00 0.00 O ATOM 247 CB ILE A 21 -7.330 -2.448 4.850 1.00 0.00 C ATOM 248 CG1 ILE A 21 -7.983 -3.151 3.659 1.00 0.00 C ATOM 249 CG2 ILE A 21 -7.690 -0.970 4.863 1.00 0.00 C ATOM 250 CD1 ILE A 21 -8.293 -4.610 3.914 1.00 0.00 C ATOM 0 H ILE A 21 -6.110 -4.619 5.380 1.00 0.00 H new ATOM 0 HA ILE A 21 -5.431 -2.269 3.843 1.00 0.00 H new ATOM 0 HB ILE A 21 -7.707 -2.901 5.767 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -8.906 -2.631 3.402 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -7.323 -3.074 2.795 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -8.774 -0.860 4.896 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -7.251 -0.496 5.741 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -7.304 -0.494 3.962 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -8.754 -5.044 3.027 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -7.370 -5.144 4.141 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -8.978 -4.694 4.758 1.00 0.00 H new ATOM 262 N PHE A 22 -4.641 -0.641 5.573 1.00 0.00 N ATOM 263 CA PHE A 22 -4.008 0.237 6.550 1.00 0.00 C ATOM 264 C PHE A 22 -4.568 1.653 6.451 1.00 0.00 C ATOM 265 O PHE A 22 -4.629 2.233 5.367 1.00 0.00 O ATOM 266 CB PHE A 22 -2.492 0.260 6.341 1.00 0.00 C ATOM 267 CG PHE A 22 -1.844 -1.085 6.503 1.00 0.00 C ATOM 268 CD1 PHE A 22 -1.467 -1.541 7.756 1.00 0.00 C ATOM 269 CD2 PHE A 22 -1.612 -1.894 5.402 1.00 0.00 C ATOM 270 CE1 PHE A 22 -0.871 -2.778 7.909 1.00 0.00 C ATOM 271 CE2 PHE A 22 -1.016 -3.133 5.549 1.00 0.00 C ATOM 272 CZ PHE A 22 -0.644 -3.575 6.804 1.00 0.00 C ATOM 0 H PHE A 22 -4.638 -0.282 4.618 1.00 0.00 H new ATOM 0 HA PHE A 22 -4.224 -0.152 7.545 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -2.277 0.640 5.342 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -2.046 0.957 7.050 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -1.641 -0.922 8.624 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -1.900 -1.553 4.418 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -0.583 -3.121 8.892 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -0.841 -3.755 4.683 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.177 -4.542 6.921 1.00 0.00 H new ATOM 282 N ARG A 23 -4.975 2.203 7.590 1.00 0.00 N ATOM 283 CA ARG A 23 -5.532 3.549 7.633 1.00 0.00 C ATOM 284 C ARG A 23 -4.730 4.497 6.746 1.00 0.00 C ATOM 285 O ARG A 23 -5.201 4.928 5.693 1.00 0.00 O ATOM 286 CB ARG A 23 -5.550 4.072 9.071 1.00 0.00 C ATOM 287 CG ARG A 23 -6.424 5.301 9.261 1.00 0.00 C ATOM 288 CD ARG A 23 -7.886 4.994 8.978 1.00 0.00 C ATOM 289 NE ARG A 23 -8.777 6.000 9.549 1.00 0.00 N ATOM 290 CZ ARG A 23 -9.125 6.032 10.831 1.00 0.00 C ATOM 291 NH1 ARG A 23 -8.658 5.118 11.670 1.00 0.00 N ATOM 292 NH2 ARG A 23 -9.940 6.979 11.276 1.00 0.00 N ATOM 0 H ARG A 23 -4.929 1.737 8.496 1.00 0.00 H new ATOM 0 HA ARG A 23 -6.554 3.504 7.258 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -5.902 3.280 9.732 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -4.531 4.311 9.375 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -6.319 5.669 10.282 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -6.083 6.097 8.599 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -8.043 4.940 7.901 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -8.136 4.015 9.386 1.00 0.00 H new ATOM 0 HE ARG A 23 -9.153 6.718 8.930 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -8.030 4.389 11.332 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -8.926 5.144 12.654 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -10.301 7.684 10.634 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -10.206 7.002 12.260 1.00 0.00 H new ATOM 306 N HIS A 24 -3.515 4.819 7.180 1.00 0.00 N ATOM 307 CA HIS A 24 -2.647 5.716 6.425 1.00 0.00 C ATOM 308 C HIS A 24 -1.472 4.954 5.821 1.00 0.00 C ATOM 309 O HIS A 24 -0.947 4.020 6.427 1.00 0.00 O ATOM 310 CB HIS A 24 -2.132 6.839 7.326 1.00 0.00 C ATOM 311 CG HIS A 24 -1.824 6.393 8.723 1.00 0.00 C ATOM 312 ND1 HIS A 24 -0.541 6.157 9.171 1.00 0.00 N ATOM 313 CD2 HIS A 24 -2.640 6.141 9.772 1.00 0.00 C ATOM 314 CE1 HIS A 24 -0.583 5.777 10.436 1.00 0.00 C ATOM 315 NE2 HIS A 24 -1.845 5.761 10.825 1.00 0.00 N ATOM 0 H HIS A 24 -3.110 4.472 8.050 1.00 0.00 H new ATOM 0 HA HIS A 24 -3.232 6.150 5.614 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -1.232 7.265 6.883 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -2.877 7.634 7.363 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -3.717 6.223 9.780 1.00 0.00 H new ATOM 0 HE1 HIS A 24 0.270 5.523 11.048 1.00 0.00 H new ATOM 0 HE2 HIS A 24 -2.175 5.508 11.756 1.00 0.00 H new ATOM 323 N SER A 25 -1.065 5.358 4.621 1.00 0.00 N ATOM 324 CA SER A 25 0.045 4.710 3.933 1.00 0.00 C ATOM 325 C SER A 25 1.123 4.281 4.923 1.00 0.00 C ATOM 326 O SER A 25 1.547 3.126 4.935 1.00 0.00 O ATOM 327 CB SER A 25 0.643 5.652 2.886 1.00 0.00 C ATOM 328 OG SER A 25 1.025 6.886 3.469 1.00 0.00 O ATOM 0 H SER A 25 -1.487 6.130 4.106 1.00 0.00 H new ATOM 0 HA SER A 25 -0.339 3.820 3.434 1.00 0.00 H new ATOM 0 HB2 SER A 25 1.510 5.182 2.422 1.00 0.00 H new ATOM 0 HB3 SER A 25 -0.085 5.830 2.094 1.00 0.00 H new ATOM 0 HG SER A 25 1.406 7.469 2.780 1.00 0.00 H new ATOM 334 N SER A 26 1.563 5.222 5.753 1.00 0.00 N ATOM 335 CA SER A 26 2.595 4.944 6.746 1.00 0.00 C ATOM 336 C SER A 26 2.464 3.521 7.281 1.00 0.00 C ATOM 337 O SER A 26 3.331 2.677 7.052 1.00 0.00 O ATOM 338 CB SER A 26 2.506 5.945 7.899 1.00 0.00 C ATOM 339 OG SER A 26 2.433 7.275 7.415 1.00 0.00 O ATOM 0 H SER A 26 1.221 6.183 5.758 1.00 0.00 H new ATOM 0 HA SER A 26 3.567 5.044 6.262 1.00 0.00 H new ATOM 0 HB2 SER A 26 1.628 5.727 8.507 1.00 0.00 H new ATOM 0 HB3 SER A 26 3.376 5.837 8.546 1.00 0.00 H new ATOM 0 HG SER A 26 2.375 7.896 8.171 1.00 0.00 H new ATOM 345 N LEU A 27 1.375 3.263 7.996 1.00 0.00 N ATOM 346 CA LEU A 27 1.129 1.943 8.566 1.00 0.00 C ATOM 347 C LEU A 27 1.499 0.844 7.574 1.00 0.00 C ATOM 348 O LEU A 27 2.153 -0.136 7.933 1.00 0.00 O ATOM 349 CB LEU A 27 -0.340 1.806 8.971 1.00 0.00 C ATOM 350 CG LEU A 27 -0.725 2.422 10.317 1.00 0.00 C ATOM 351 CD1 LEU A 27 -2.238 2.486 10.461 1.00 0.00 C ATOM 352 CD2 LEU A 27 -0.111 1.629 11.461 1.00 0.00 C ATOM 0 H LEU A 27 0.648 3.950 8.195 1.00 0.00 H new ATOM 0 HA LEU A 27 1.755 1.834 9.451 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -0.954 2.264 8.196 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -0.593 0.746 8.994 1.00 0.00 H new ATOM 0 HG LEU A 27 -0.334 3.439 10.356 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -2.493 2.927 11.425 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -2.654 3.097 9.660 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -2.652 1.479 10.401 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -0.395 2.081 12.411 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -0.472 0.601 11.426 1.00 0.00 H new ATOM 0 HD23 LEU A 27 0.975 1.636 11.367 1.00 0.00 H new ATOM 364 N LEU A 28 1.078 1.016 6.326 1.00 0.00 N ATOM 365 CA LEU A 28 1.367 0.040 5.281 1.00 0.00 C ATOM 366 C LEU A 28 2.855 0.025 4.946 1.00 0.00 C ATOM 367 O LEU A 28 3.415 -1.017 4.604 1.00 0.00 O ATOM 368 CB LEU A 28 0.553 0.353 4.024 1.00 0.00 C ATOM 369 CG LEU A 28 1.036 -0.304 2.730 1.00 0.00 C ATOM 370 CD1 LEU A 28 0.801 -1.805 2.773 1.00 0.00 C ATOM 371 CD2 LEU A 28 0.339 0.313 1.527 1.00 0.00 C ATOM 0 H LEU A 28 0.536 1.821 6.013 1.00 0.00 H new ATOM 0 HA LEU A 28 1.087 -0.946 5.652 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -0.479 0.049 4.199 1.00 0.00 H new ATOM 0 HB3 LEU A 28 0.547 1.433 3.879 1.00 0.00 H new ATOM 0 HG LEU A 28 2.107 -0.128 2.634 1.00 0.00 H new ATOM 0 HD11 LEU A 28 1.151 -2.255 1.844 1.00 0.00 H new ATOM 0 HD12 LEU A 28 1.347 -2.235 3.613 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.264 -2.003 2.893 1.00 0.00 H new ATOM 0 HD21 LEU A 28 0.695 -0.166 0.615 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -0.738 0.169 1.617 1.00 0.00 H new ATOM 0 HD23 LEU A 28 0.560 1.380 1.486 1.00 0.00 H new ATOM 383 N ILE A 29 3.491 1.188 5.047 1.00 0.00 N ATOM 384 CA ILE A 29 4.914 1.307 4.759 1.00 0.00 C ATOM 385 C ILE A 29 5.740 0.423 5.687 1.00 0.00 C ATOM 386 O ILE A 29 6.688 -0.231 5.255 1.00 0.00 O ATOM 387 CB ILE A 29 5.396 2.764 4.894 1.00 0.00 C ATOM 388 CG1 ILE A 29 4.620 3.671 3.936 1.00 0.00 C ATOM 389 CG2 ILE A 29 6.890 2.855 4.624 1.00 0.00 C ATOM 390 CD1 ILE A 29 4.987 5.134 4.059 1.00 0.00 C ATOM 0 H ILE A 29 3.043 2.061 5.326 1.00 0.00 H new ATOM 0 HA ILE A 29 5.055 0.979 3.729 1.00 0.00 H new ATOM 0 HB ILE A 29 5.210 3.100 5.914 1.00 0.00 H new ATOM 0 HG12 ILE A 29 4.801 3.344 2.912 1.00 0.00 H new ATOM 0 HG13 ILE A 29 3.552 3.555 4.123 1.00 0.00 H new ATOM 0 HG21 ILE A 29 7.215 3.891 4.723 1.00 0.00 H new ATOM 0 HG22 ILE A 29 7.428 2.235 5.342 1.00 0.00 H new ATOM 0 HG23 ILE A 29 7.099 2.504 3.613 1.00 0.00 H new ATOM 0 HD11 ILE A 29 4.399 5.717 3.351 1.00 0.00 H new ATOM 0 HD12 ILE A 29 4.780 5.477 5.073 1.00 0.00 H new ATOM 0 HD13 ILE A 29 6.047 5.263 3.842 1.00 0.00 H new ATOM 402 N GLU A 30 5.371 0.407 6.964 1.00 0.00 N ATOM 403 CA GLU A 30 6.077 -0.398 7.953 1.00 0.00 C ATOM 404 C GLU A 30 5.760 -1.880 7.774 1.00 0.00 C ATOM 405 O GLU A 30 6.615 -2.740 7.993 1.00 0.00 O ATOM 406 CB GLU A 30 5.703 0.048 9.368 1.00 0.00 C ATOM 407 CG GLU A 30 6.263 1.409 9.745 1.00 0.00 C ATOM 408 CD GLU A 30 7.777 1.418 9.819 1.00 0.00 C ATOM 409 OE1 GLU A 30 8.419 1.695 8.784 1.00 0.00 O ATOM 410 OE2 GLU A 30 8.320 1.147 10.910 1.00 0.00 O ATOM 0 H GLU A 30 4.587 0.942 7.338 1.00 0.00 H new ATOM 0 HA GLU A 30 7.147 -0.252 7.806 1.00 0.00 H new ATOM 0 HB2 GLU A 30 4.617 0.074 9.456 1.00 0.00 H new ATOM 0 HB3 GLU A 30 6.063 -0.694 10.081 1.00 0.00 H new ATOM 0 HG2 GLU A 30 5.935 2.148 9.014 1.00 0.00 H new ATOM 0 HG3 GLU A 30 5.854 1.711 10.709 1.00 0.00 H new ATOM 417 N HIS A 31 4.526 -2.172 7.376 1.00 0.00 N ATOM 418 CA HIS A 31 4.095 -3.549 7.168 1.00 0.00 C ATOM 419 C HIS A 31 4.785 -4.156 5.949 1.00 0.00 C ATOM 420 O HIS A 31 5.305 -5.269 6.010 1.00 0.00 O ATOM 421 CB HIS A 31 2.578 -3.611 6.993 1.00 0.00 C ATOM 422 CG HIS A 31 2.110 -4.814 6.233 1.00 0.00 C ATOM 423 ND1 HIS A 31 1.769 -6.003 6.842 1.00 0.00 N ATOM 424 CD2 HIS A 31 1.927 -5.007 4.906 1.00 0.00 C ATOM 425 CE1 HIS A 31 1.398 -6.875 5.923 1.00 0.00 C ATOM 426 NE2 HIS A 31 1.484 -6.296 4.739 1.00 0.00 N ATOM 0 H HIS A 31 3.807 -1.473 7.191 1.00 0.00 H new ATOM 0 HA HIS A 31 4.375 -4.128 8.048 1.00 0.00 H new ATOM 0 HB2 HIS A 31 2.107 -3.607 7.976 1.00 0.00 H new ATOM 0 HB3 HIS A 31 2.243 -2.712 6.475 1.00 0.00 H new ATOM 0 HD1 HIS A 31 1.799 -6.181 7.846 1.00 0.00 H new ATOM 0 HD2 HIS A 31 2.098 -4.282 4.124 1.00 0.00 H new ATOM 0 HE1 HIS A 31 1.078 -7.890 6.108 1.00 0.00 H new ATOM 434 N GLN A 32 4.783 -3.416 4.845 1.00 0.00 N ATOM 435 CA GLN A 32 5.407 -3.883 3.613 1.00 0.00 C ATOM 436 C GLN A 32 6.826 -4.377 3.874 1.00 0.00 C ATOM 437 O GLN A 32 7.233 -5.422 3.367 1.00 0.00 O ATOM 438 CB GLN A 32 5.429 -2.763 2.571 1.00 0.00 C ATOM 439 CG GLN A 32 4.098 -2.565 1.862 1.00 0.00 C ATOM 440 CD GLN A 32 4.232 -1.765 0.582 1.00 0.00 C ATOM 441 OE1 GLN A 32 3.196 -1.004 0.248 1.00 0.00 O flip ATOM 442 NE2 GLN A 32 5.256 -1.829 -0.100 1.00 0.00 N flip ATOM 0 H GLN A 32 4.357 -2.492 4.779 1.00 0.00 H new ATOM 0 HA GLN A 32 4.816 -4.715 3.230 1.00 0.00 H new ATOM 0 HB2 GLN A 32 5.714 -1.830 3.058 1.00 0.00 H new ATOM 0 HB3 GLN A 32 6.197 -2.983 1.829 1.00 0.00 H new ATOM 0 HG2 GLN A 32 3.664 -3.538 1.634 1.00 0.00 H new ATOM 0 HG3 GLN A 32 3.405 -2.057 2.533 1.00 0.00 H new ATOM 0 HE21 GLN A 32 6.028 -2.427 0.194 1.00 0.00 H new ATOM 0 HE22 GLN A 32 5.332 -1.284 -0.959 1.00 0.00 H new ATOM 451 N ALA A 33 7.574 -3.619 4.669 1.00 0.00 N ATOM 452 CA ALA A 33 8.947 -3.982 5.000 1.00 0.00 C ATOM 453 C ALA A 33 9.058 -5.465 5.335 1.00 0.00 C ATOM 454 O ALA A 33 10.013 -6.132 4.935 1.00 0.00 O ATOM 455 CB ALA A 33 9.451 -3.137 6.161 1.00 0.00 C ATOM 0 H ALA A 33 7.253 -2.750 5.096 1.00 0.00 H new ATOM 0 HA ALA A 33 9.569 -3.787 4.126 1.00 0.00 H new ATOM 0 HB1 ALA A 33 10.477 -3.419 6.397 1.00 0.00 H new ATOM 0 HB2 ALA A 33 9.418 -2.083 5.885 1.00 0.00 H new ATOM 0 HB3 ALA A 33 8.819 -3.303 7.033 1.00 0.00 H new ATOM 461 N LEU A 34 8.077 -5.975 6.070 1.00 0.00 N ATOM 462 CA LEU A 34 8.064 -7.381 6.460 1.00 0.00 C ATOM 463 C LEU A 34 8.209 -8.286 5.241 1.00 0.00 C ATOM 464 O LEU A 34 8.919 -9.292 5.281 1.00 0.00 O ATOM 465 CB LEU A 34 6.770 -7.713 7.204 1.00 0.00 C ATOM 466 CG LEU A 34 5.575 -8.100 6.333 1.00 0.00 C ATOM 467 CD1 LEU A 34 5.713 -9.533 5.842 1.00 0.00 C ATOM 468 CD2 LEU A 34 4.274 -7.921 7.101 1.00 0.00 C ATOM 0 H LEU A 34 7.280 -5.436 6.408 1.00 0.00 H new ATOM 0 HA LEU A 34 8.912 -7.556 7.122 1.00 0.00 H new ATOM 0 HB2 LEU A 34 6.971 -8.532 7.894 1.00 0.00 H new ATOM 0 HB3 LEU A 34 6.490 -6.850 7.807 1.00 0.00 H new ATOM 0 HG LEU A 34 5.555 -7.441 5.465 1.00 0.00 H new ATOM 0 HD11 LEU A 34 4.853 -9.790 5.224 1.00 0.00 H new ATOM 0 HD12 LEU A 34 6.625 -9.630 5.253 1.00 0.00 H new ATOM 0 HD13 LEU A 34 5.760 -10.208 6.697 1.00 0.00 H new ATOM 0 HD21 LEU A 34 3.434 -8.201 6.465 1.00 0.00 H new ATOM 0 HD22 LEU A 34 4.285 -8.555 7.988 1.00 0.00 H new ATOM 0 HD23 LEU A 34 4.169 -6.878 7.401 1.00 0.00 H new ATOM 480 N HIS A 35 7.534 -7.920 4.155 1.00 0.00 N ATOM 481 CA HIS A 35 7.590 -8.697 2.922 1.00 0.00 C ATOM 482 C HIS A 35 8.977 -8.615 2.291 1.00 0.00 C ATOM 483 O HIS A 35 9.633 -9.634 2.077 1.00 0.00 O ATOM 484 CB HIS A 35 6.536 -8.200 1.933 1.00 0.00 C ATOM 485 CG HIS A 35 5.130 -8.495 2.356 1.00 0.00 C ATOM 486 ND1 HIS A 35 4.689 -9.764 2.665 1.00 0.00 N ATOM 487 CD2 HIS A 35 4.066 -7.677 2.523 1.00 0.00 C ATOM 488 CE1 HIS A 35 3.412 -9.714 3.001 1.00 0.00 C ATOM 489 NE2 HIS A 35 3.010 -8.458 2.924 1.00 0.00 N ATOM 0 H HIS A 35 6.942 -7.091 4.104 1.00 0.00 H new ATOM 0 HA HIS A 35 7.383 -9.739 3.168 1.00 0.00 H new ATOM 0 HB2 HIS A 35 6.650 -7.124 1.804 1.00 0.00 H new ATOM 0 HB3 HIS A 35 6.718 -8.658 0.961 1.00 0.00 H new ATOM 0 HD1 HIS A 35 5.259 -10.609 2.638 1.00 0.00 H new ATOM 0 HD2 HIS A 35 4.050 -6.608 2.370 1.00 0.00 H new ATOM 0 HE1 HIS A 35 2.801 -10.557 3.289 1.00 0.00 H new