USER MOD reduce.3.24.130724 H: found=0, std=0, add=194, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 190 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 -160:sc= -0.0265 USER MOD Set 1.2: A 18 CYS SG : rot 180:sc= 0.597 USER MOD Set 1.3: A 20 MET CE :methyl -117:sc= -2.69 (180deg=-5.09!) USER MOD Set 1.4: A 31 HIS : no HD1:sc= -3.5! C(o=-12!,f=-16!) USER MOD Set 1.5: A 35 HIS : no HD1:sc= -6.77! C(o=-12!,f=-13!) USER MOD Single : A 14 GLN : amide:sc=0.000674 K(o=0.00067,f=-0.76) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 ASN : amide:sc= -1.86! K(o=-1.9!,f=-0.5) USER MOD Single : A 23 SER OG : rot -55:sc= 0.358 USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 26 CYS SG : rot 180:sc= 0 USER MOD Single : A 27 SER OG : rot 147:sc= 1.01 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 SER OG : rot 85:sc= 0.704 USER MOD ----------------------------------------------------------------- ATOM 124 N PRO A 12 8.889 -1.130 -1.370 1.00 0.00 N ATOM 125 CA PRO A 12 8.713 -0.437 -2.650 1.00 0.00 C ATOM 126 C PRO A 12 7.284 -0.541 -3.173 1.00 0.00 C ATOM 127 O PRO A 12 6.676 0.462 -3.548 1.00 0.00 O ATOM 128 CB PRO A 12 9.679 -1.169 -3.585 1.00 0.00 C ATOM 129 CG PRO A 12 9.827 -2.527 -2.990 1.00 0.00 C ATOM 130 CD PRO A 12 9.716 -2.341 -1.502 1.00 0.00 C ATOM 0 HA PRO A 12 8.908 0.632 -2.565 1.00 0.00 H new ATOM 0 HB2 PRO A 12 9.284 -1.222 -4.599 1.00 0.00 H new ATOM 0 HB3 PRO A 12 10.639 -0.656 -3.643 1.00 0.00 H new ATOM 0 HG2 PRO A 12 9.053 -3.201 -3.358 1.00 0.00 H new ATOM 0 HG3 PRO A 12 10.787 -2.968 -3.258 1.00 0.00 H new ATOM 0 HD2 PRO A 12 9.248 -3.201 -1.023 1.00 0.00 H new ATOM 0 HD3 PRO A 12 10.694 -2.212 -1.039 1.00 0.00 H new ATOM 138 N PHE A 13 6.754 -1.759 -3.196 1.00 0.00 N ATOM 139 CA PHE A 13 5.396 -1.993 -3.674 1.00 0.00 C ATOM 140 C PHE A 13 4.396 -1.928 -2.524 1.00 0.00 C ATOM 141 O PHE A 13 4.751 -2.144 -1.366 1.00 0.00 O ATOM 142 CB PHE A 13 5.305 -3.354 -4.368 1.00 0.00 C ATOM 143 CG PHE A 13 6.282 -3.518 -5.497 1.00 0.00 C ATOM 144 CD1 PHE A 13 5.957 -3.101 -6.777 1.00 0.00 C ATOM 145 CD2 PHE A 13 7.525 -4.089 -5.277 1.00 0.00 C ATOM 146 CE1 PHE A 13 6.854 -3.252 -7.818 1.00 0.00 C ATOM 147 CE2 PHE A 13 8.427 -4.242 -6.314 1.00 0.00 C ATOM 148 CZ PHE A 13 8.091 -3.822 -7.586 1.00 0.00 C ATOM 0 H PHE A 13 7.244 -2.599 -2.889 1.00 0.00 H new ATOM 0 HA PHE A 13 5.149 -1.210 -4.391 1.00 0.00 H new ATOM 0 HB2 PHE A 13 5.477 -4.140 -3.633 1.00 0.00 H new ATOM 0 HB3 PHE A 13 4.294 -3.491 -4.751 1.00 0.00 H new ATOM 0 HD1 PHE A 13 4.992 -2.653 -6.964 1.00 0.00 H new ATOM 0 HD2 PHE A 13 7.793 -4.419 -4.284 1.00 0.00 H new ATOM 0 HE1 PHE A 13 6.588 -2.925 -8.812 1.00 0.00 H new ATOM 0 HE2 PHE A 13 9.393 -4.689 -6.129 1.00 0.00 H new ATOM 0 HZ PHE A 13 8.794 -3.939 -8.398 1.00 0.00 H new ATOM 158 N GLN A 14 3.144 -1.627 -2.854 1.00 0.00 N ATOM 159 CA GLN A 14 2.092 -1.532 -1.848 1.00 0.00 C ATOM 160 C GLN A 14 0.747 -1.964 -2.424 1.00 0.00 C ATOM 161 O GLN A 14 0.542 -1.935 -3.638 1.00 0.00 O ATOM 162 CB GLN A 14 1.995 -0.102 -1.315 1.00 0.00 C ATOM 163 CG GLN A 14 0.869 0.100 -0.313 1.00 0.00 C ATOM 164 CD GLN A 14 0.798 1.522 0.207 1.00 0.00 C ATOM 165 OE1 GLN A 14 1.286 2.454 -0.432 1.00 0.00 O ATOM 166 NE2 GLN A 14 0.189 1.695 1.374 1.00 0.00 N ATOM 0 H GLN A 14 2.834 -1.445 -3.808 1.00 0.00 H new ATOM 0 HA GLN A 14 2.348 -2.202 -1.027 1.00 0.00 H new ATOM 0 HB2 GLN A 14 2.941 0.166 -0.845 1.00 0.00 H new ATOM 0 HB3 GLN A 14 1.851 0.580 -2.153 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -0.080 -0.159 -0.782 1.00 0.00 H new ATOM 0 HG3 GLN A 14 1.007 -0.583 0.525 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -0.201 0.893 1.869 1.00 0.00 H new ATOM 0 HE22 GLN A 14 0.111 2.630 1.775 1.00 0.00 H new ATOM 175 N CYS A 15 -0.166 -2.365 -1.546 1.00 0.00 N ATOM 176 CA CYS A 15 -1.491 -2.804 -1.967 1.00 0.00 C ATOM 177 C CYS A 15 -2.450 -1.622 -2.065 1.00 0.00 C ATOM 178 O CYS A 15 -2.659 -0.895 -1.093 1.00 0.00 O ATOM 179 CB CYS A 15 -2.041 -3.842 -0.987 1.00 0.00 C ATOM 180 SG CYS A 15 -3.372 -4.881 -1.673 1.00 0.00 S ATOM 0 H CYS A 15 -0.012 -2.395 -0.538 1.00 0.00 H new ATOM 0 HA CYS A 15 -1.400 -3.258 -2.954 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.224 -4.486 -0.660 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -2.416 -3.328 -0.102 1.00 0.00 H new ATOM 0 HG CYS A 15 -4.050 -5.416 -0.701 1.00 0.00 H new ATOM 185 N LYS A 16 -3.032 -1.435 -3.245 1.00 0.00 N ATOM 186 CA LYS A 16 -3.970 -0.343 -3.472 1.00 0.00 C ATOM 187 C LYS A 16 -5.368 -0.717 -2.987 1.00 0.00 C ATOM 188 O LYS A 16 -6.319 0.043 -3.164 1.00 0.00 O ATOM 189 CB LYS A 16 -4.014 0.019 -4.958 1.00 0.00 C ATOM 190 CG LYS A 16 -2.654 0.360 -5.541 1.00 0.00 C ATOM 191 CD LYS A 16 -2.086 1.629 -4.928 1.00 0.00 C ATOM 192 CE LYS A 16 -0.877 2.129 -5.703 1.00 0.00 C ATOM 193 NZ LYS A 16 0.295 1.224 -5.547 1.00 0.00 N ATOM 0 H LYS A 16 -2.870 -2.027 -4.060 1.00 0.00 H new ATOM 0 HA LYS A 16 -3.626 0.522 -2.904 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -4.439 -0.816 -5.514 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -4.683 0.868 -5.097 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -1.966 -0.468 -5.369 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -2.741 0.484 -6.620 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -2.854 2.402 -4.912 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -1.803 1.439 -3.893 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -1.132 2.214 -6.759 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -0.612 3.129 -5.358 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 1.098 1.600 -6.090 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 0.555 1.163 -4.542 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 0.051 0.276 -5.900 1.00 0.00 H new ATOM 207 N GLU A 17 -5.482 -1.891 -2.375 1.00 0.00 N ATOM 208 CA GLU A 17 -6.764 -2.364 -1.864 1.00 0.00 C ATOM 209 C GLU A 17 -6.886 -2.094 -0.367 1.00 0.00 C ATOM 210 O GLU A 17 -7.807 -1.408 0.078 1.00 0.00 O ATOM 211 CB GLU A 17 -6.926 -3.861 -2.139 1.00 0.00 C ATOM 212 CG GLU A 17 -6.547 -4.265 -3.554 1.00 0.00 C ATOM 213 CD GLU A 17 -7.432 -3.620 -4.602 1.00 0.00 C ATOM 214 OE1 GLU A 17 -7.375 -2.381 -4.748 1.00 0.00 O ATOM 215 OE2 GLU A 17 -8.183 -4.355 -5.277 1.00 0.00 O ATOM 0 H GLU A 17 -4.704 -2.532 -2.221 1.00 0.00 H new ATOM 0 HA GLU A 17 -7.555 -1.819 -2.379 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -6.311 -4.420 -1.434 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -7.962 -4.146 -1.954 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -5.509 -3.989 -3.741 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -6.611 -5.349 -3.648 1.00 0.00 H new ATOM 222 N CYS A 18 -5.952 -2.640 0.405 1.00 0.00 N ATOM 223 CA CYS A 18 -5.955 -2.460 1.851 1.00 0.00 C ATOM 224 C CYS A 18 -4.726 -1.677 2.304 1.00 0.00 C ATOM 225 O CYS A 18 -4.720 -1.077 3.378 1.00 0.00 O ATOM 226 CB CYS A 18 -5.995 -3.818 2.555 1.00 0.00 C ATOM 227 SG CYS A 18 -4.602 -4.914 2.135 1.00 0.00 S ATOM 0 H CYS A 18 -5.184 -3.211 0.053 1.00 0.00 H new ATOM 0 HA CYS A 18 -6.846 -1.892 2.119 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -6.004 -3.656 3.633 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -6.928 -4.320 2.300 1.00 0.00 H new ATOM 0 HG CYS A 18 -4.723 -6.036 2.780 1.00 0.00 H new ATOM 232 N GLY A 19 -3.686 -1.686 1.475 1.00 0.00 N ATOM 233 CA GLY A 19 -2.466 -0.974 1.807 1.00 0.00 C ATOM 234 C GLY A 19 -1.307 -1.909 2.088 1.00 0.00 C ATOM 235 O GLY A 19 -0.160 -1.473 2.191 1.00 0.00 O ATOM 0 H GLY A 19 -3.667 -2.174 0.579 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -2.201 -0.310 0.984 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -2.642 -0.346 2.680 1.00 0.00 H new ATOM 239 N MET A 20 -1.605 -3.198 2.214 1.00 0.00 N ATOM 240 CA MET A 20 -0.578 -4.197 2.486 1.00 0.00 C ATOM 241 C MET A 20 0.656 -3.957 1.621 1.00 0.00 C ATOM 242 O MET A 20 0.550 -3.783 0.408 1.00 0.00 O ATOM 243 CB MET A 20 -1.125 -5.603 2.235 1.00 0.00 C ATOM 244 CG MET A 20 -1.818 -6.210 3.444 1.00 0.00 C ATOM 245 SD MET A 20 -0.687 -7.127 4.507 1.00 0.00 S ATOM 246 CE MET A 20 -0.160 -8.429 3.396 1.00 0.00 C ATOM 0 H MET A 20 -2.549 -3.575 2.132 1.00 0.00 H new ATOM 0 HA MET A 20 -0.289 -4.109 3.533 1.00 0.00 H new ATOM 0 HB2 MET A 20 -1.828 -5.567 1.403 1.00 0.00 H new ATOM 0 HB3 MET A 20 -0.305 -6.254 1.931 1.00 0.00 H new ATOM 0 HG2 MET A 20 -2.291 -5.417 4.023 1.00 0.00 H new ATOM 0 HG3 MET A 20 -2.612 -6.875 3.106 1.00 0.00 H new ATOM 0 HE1 MET A 20 -0.475 -9.395 3.792 1.00 0.00 H new ATOM 0 HE2 MET A 20 -0.610 -8.274 2.415 1.00 0.00 H new ATOM 0 HE3 MET A 20 0.926 -8.412 3.304 1.00 0.00 H new ATOM 256 N ASN A 21 1.824 -3.948 2.254 1.00 0.00 N ATOM 257 CA ASN A 21 3.078 -3.729 1.542 1.00 0.00 C ATOM 258 C ASN A 21 3.801 -5.049 1.294 1.00 0.00 C ATOM 259 O ASN A 21 3.592 -6.028 2.011 1.00 0.00 O ATOM 260 CB ASN A 21 3.980 -2.781 2.335 1.00 0.00 C ATOM 261 CG ASN A 21 4.116 -3.193 3.788 1.00 0.00 C ATOM 262 OD1 ASN A 21 3.733 -2.453 4.693 1.00 0.00 O ATOM 263 ND2 ASN A 21 4.666 -4.380 4.017 1.00 0.00 N ATOM 0 H ASN A 21 1.929 -4.090 3.259 1.00 0.00 H new ATOM 0 HA ASN A 21 2.845 -3.277 0.578 1.00 0.00 H new ATOM 0 HB2 ASN A 21 4.967 -2.753 1.874 1.00 0.00 H new ATOM 0 HB3 ASN A 21 3.575 -1.770 2.283 1.00 0.00 H new ATOM 0 HD21 ASN A 21 4.785 -4.711 4.975 1.00 0.00 H new ATOM 0 HD22 ASN A 21 4.969 -4.961 3.235 1.00 0.00 H new ATOM 270 N PHE A 22 4.654 -5.068 0.275 1.00 0.00 N ATOM 271 CA PHE A 22 5.409 -6.267 -0.068 1.00 0.00 C ATOM 272 C PHE A 22 6.782 -5.905 -0.627 1.00 0.00 C ATOM 273 O PHE A 22 6.936 -4.898 -1.318 1.00 0.00 O ATOM 274 CB PHE A 22 4.636 -7.108 -1.087 1.00 0.00 C ATOM 275 CG PHE A 22 3.295 -7.567 -0.592 1.00 0.00 C ATOM 276 CD1 PHE A 22 2.235 -6.679 -0.500 1.00 0.00 C ATOM 277 CD2 PHE A 22 3.094 -8.885 -0.217 1.00 0.00 C ATOM 278 CE1 PHE A 22 0.999 -7.098 -0.045 1.00 0.00 C ATOM 279 CE2 PHE A 22 1.860 -9.310 0.238 1.00 0.00 C ATOM 280 CZ PHE A 22 0.811 -8.415 0.325 1.00 0.00 C ATOM 0 H PHE A 22 4.840 -4.266 -0.328 1.00 0.00 H new ATOM 0 HA PHE A 22 5.550 -6.850 0.842 1.00 0.00 H new ATOM 0 HB2 PHE A 22 4.498 -6.525 -1.997 1.00 0.00 H new ATOM 0 HB3 PHE A 22 5.233 -7.980 -1.354 1.00 0.00 H new ATOM 0 HD1 PHE A 22 2.376 -5.648 -0.787 1.00 0.00 H new ATOM 0 HD2 PHE A 22 3.911 -9.589 -0.281 1.00 0.00 H new ATOM 0 HE1 PHE A 22 0.181 -6.396 0.021 1.00 0.00 H new ATOM 0 HE2 PHE A 22 1.716 -10.341 0.525 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.154 -8.745 0.682 1.00 0.00 H new ATOM 290 N SER A 23 7.776 -6.733 -0.322 1.00 0.00 N ATOM 291 CA SER A 23 9.137 -6.499 -0.790 1.00 0.00 C ATOM 292 C SER A 23 9.345 -7.096 -2.178 1.00 0.00 C ATOM 293 O SER A 23 10.431 -7.575 -2.503 1.00 0.00 O ATOM 294 CB SER A 23 10.146 -7.097 0.192 1.00 0.00 C ATOM 295 OG SER A 23 11.461 -6.654 -0.095 1.00 0.00 O ATOM 0 H SER A 23 7.664 -7.572 0.247 1.00 0.00 H new ATOM 0 HA SER A 23 9.294 -5.422 -0.850 1.00 0.00 H new ATOM 0 HB2 SER A 23 9.878 -6.815 1.210 1.00 0.00 H new ATOM 0 HB3 SER A 23 10.106 -8.185 0.142 1.00 0.00 H new ATOM 0 HG SER A 23 11.680 -6.863 -1.027 1.00 0.00 H new ATOM 301 N TRP A 24 8.296 -7.063 -2.992 1.00 0.00 N ATOM 302 CA TRP A 24 8.362 -7.601 -4.346 1.00 0.00 C ATOM 303 C TRP A 24 7.195 -7.099 -5.189 1.00 0.00 C ATOM 304 O TRP A 24 6.303 -6.416 -4.687 1.00 0.00 O ATOM 305 CB TRP A 24 8.361 -9.130 -4.310 1.00 0.00 C ATOM 306 CG TRP A 24 9.002 -9.696 -3.079 1.00 0.00 C ATOM 307 CD1 TRP A 24 8.458 -9.760 -1.828 1.00 0.00 C ATOM 308 CD2 TRP A 24 10.308 -10.274 -2.981 1.00 0.00 C ATOM 309 NE1 TRP A 24 9.348 -10.344 -0.958 1.00 0.00 N ATOM 310 CE2 TRP A 24 10.490 -10.669 -1.642 1.00 0.00 C ATOM 311 CE3 TRP A 24 11.341 -10.499 -3.896 1.00 0.00 C ATOM 312 CZ2 TRP A 24 11.662 -11.274 -1.196 1.00 0.00 C ATOM 313 CZ3 TRP A 24 12.504 -11.099 -3.452 1.00 0.00 C ATOM 314 CH2 TRP A 24 12.657 -11.482 -2.113 1.00 0.00 C ATOM 0 H TRP A 24 7.390 -6.670 -2.738 1.00 0.00 H new ATOM 0 HA TRP A 24 9.290 -7.256 -4.802 1.00 0.00 H new ATOM 0 HB2 TRP A 24 7.333 -9.487 -4.372 1.00 0.00 H new ATOM 0 HB3 TRP A 24 8.883 -9.507 -5.189 1.00 0.00 H new ATOM 0 HD1 TRP A 24 7.474 -9.404 -1.561 1.00 0.00 H new ATOM 0 HE1 TRP A 24 9.185 -10.509 0.035 1.00 0.00 H new ATOM 0 HE3 TRP A 24 11.232 -10.209 -4.931 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 11.782 -11.569 -0.164 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 13.309 -11.276 -4.150 1.00 0.00 H new ATOM 0 HH2 TRP A 24 13.578 -11.950 -1.798 1.00 0.00 H new ATOM 325 N SER A 25 7.208 -7.442 -6.473 1.00 0.00 N ATOM 326 CA SER A 25 6.151 -7.023 -7.387 1.00 0.00 C ATOM 327 C SER A 25 5.097 -8.116 -7.537 1.00 0.00 C ATOM 328 O SER A 25 3.901 -7.833 -7.614 1.00 0.00 O ATOM 329 CB SER A 25 6.740 -6.675 -8.756 1.00 0.00 C ATOM 330 OG SER A 25 5.716 -6.411 -9.699 1.00 0.00 O ATOM 0 H SER A 25 7.938 -8.009 -6.904 1.00 0.00 H new ATOM 0 HA SER A 25 5.673 -6.137 -6.969 1.00 0.00 H new ATOM 0 HB2 SER A 25 7.389 -5.804 -8.666 1.00 0.00 H new ATOM 0 HB3 SER A 25 7.360 -7.499 -9.109 1.00 0.00 H new ATOM 0 HG SER A 25 6.118 -6.190 -10.565 1.00 0.00 H new ATOM 336 N CYS A 26 5.550 -9.364 -7.577 1.00 0.00 N ATOM 337 CA CYS A 26 4.647 -10.501 -7.718 1.00 0.00 C ATOM 338 C CYS A 26 3.938 -10.799 -6.401 1.00 0.00 C ATOM 339 O CYS A 26 2.710 -10.846 -6.343 1.00 0.00 O ATOM 340 CB CYS A 26 5.418 -11.735 -8.188 1.00 0.00 C ATOM 341 SG CYS A 26 6.336 -11.491 -9.726 1.00 0.00 S ATOM 0 H CYS A 26 6.537 -9.614 -7.514 1.00 0.00 H new ATOM 0 HA CYS A 26 3.894 -10.246 -8.464 1.00 0.00 H new ATOM 0 HB2 CYS A 26 6.115 -12.035 -7.405 1.00 0.00 H new ATOM 0 HB3 CYS A 26 4.717 -12.559 -8.323 1.00 0.00 H new ATOM 0 HG CYS A 26 6.957 -12.589 -10.040 1.00 0.00 H new ATOM 347 N SER A 27 4.721 -11.001 -5.346 1.00 0.00 N ATOM 348 CA SER A 27 4.169 -11.300 -4.030 1.00 0.00 C ATOM 349 C SER A 27 2.866 -10.540 -3.802 1.00 0.00 C ATOM 350 O SER A 27 1.825 -11.137 -3.522 1.00 0.00 O ATOM 351 CB SER A 27 5.178 -10.945 -2.937 1.00 0.00 C ATOM 352 OG SER A 27 6.302 -11.806 -2.982 1.00 0.00 O ATOM 0 H SER A 27 5.740 -10.963 -5.377 1.00 0.00 H new ATOM 0 HA SER A 27 3.958 -12.369 -3.986 1.00 0.00 H new ATOM 0 HB2 SER A 27 5.502 -9.912 -3.059 1.00 0.00 H new ATOM 0 HB3 SER A 27 4.700 -11.016 -1.960 1.00 0.00 H new ATOM 0 HG SER A 27 7.104 -11.311 -2.713 1.00 0.00 H new ATOM 358 N LEU A 28 2.931 -9.219 -3.924 1.00 0.00 N ATOM 359 CA LEU A 28 1.757 -8.374 -3.732 1.00 0.00 C ATOM 360 C LEU A 28 0.566 -8.909 -4.520 1.00 0.00 C ATOM 361 O LEU A 28 -0.530 -9.064 -3.981 1.00 0.00 O ATOM 362 CB LEU A 28 2.062 -6.937 -4.159 1.00 0.00 C ATOM 363 CG LEU A 28 0.854 -6.015 -4.323 1.00 0.00 C ATOM 364 CD1 LEU A 28 0.023 -5.992 -3.050 1.00 0.00 C ATOM 365 CD2 LEU A 28 1.303 -4.609 -4.694 1.00 0.00 C ATOM 0 H LEU A 28 3.784 -8.710 -4.155 1.00 0.00 H new ATOM 0 HA LEU A 28 1.502 -8.385 -2.672 1.00 0.00 H new ATOM 0 HB2 LEU A 28 2.734 -6.495 -3.423 1.00 0.00 H new ATOM 0 HB3 LEU A 28 2.602 -6.967 -5.105 1.00 0.00 H new ATOM 0 HG LEU A 28 0.233 -6.402 -5.131 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.832 -5.330 -3.186 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -0.329 -6.999 -2.827 1.00 0.00 H new ATOM 0 HD13 LEU A 28 0.634 -5.630 -2.223 1.00 0.00 H new ATOM 0 HD21 LEU A 28 0.430 -3.966 -4.807 1.00 0.00 H new ATOM 0 HD22 LEU A 28 1.946 -4.213 -3.908 1.00 0.00 H new ATOM 0 HD23 LEU A 28 1.855 -4.639 -5.633 1.00 0.00 H new ATOM 377 N PHE A 29 0.788 -9.192 -5.799 1.00 0.00 N ATOM 378 CA PHE A 29 -0.266 -9.711 -6.662 1.00 0.00 C ATOM 379 C PHE A 29 -0.990 -10.877 -5.995 1.00 0.00 C ATOM 380 O PHE A 29 -2.218 -10.893 -5.910 1.00 0.00 O ATOM 381 CB PHE A 29 0.318 -10.159 -8.004 1.00 0.00 C ATOM 382 CG PHE A 29 -0.670 -10.112 -9.134 1.00 0.00 C ATOM 383 CD1 PHE A 29 -0.845 -8.951 -9.870 1.00 0.00 C ATOM 384 CD2 PHE A 29 -1.425 -11.227 -9.459 1.00 0.00 C ATOM 385 CE1 PHE A 29 -1.754 -8.904 -10.911 1.00 0.00 C ATOM 386 CE2 PHE A 29 -2.334 -11.186 -10.499 1.00 0.00 C ATOM 387 CZ PHE A 29 -2.500 -10.023 -11.225 1.00 0.00 C ATOM 0 H PHE A 29 1.689 -9.070 -6.261 1.00 0.00 H new ATOM 0 HA PHE A 29 -0.985 -8.911 -6.836 1.00 0.00 H new ATOM 0 HB2 PHE A 29 1.170 -9.525 -8.250 1.00 0.00 H new ATOM 0 HB3 PHE A 29 0.696 -11.176 -7.905 1.00 0.00 H new ATOM 0 HD1 PHE A 29 -0.265 -8.073 -9.628 1.00 0.00 H new ATOM 0 HD2 PHE A 29 -1.302 -12.139 -8.893 1.00 0.00 H new ATOM 0 HE1 PHE A 29 -1.880 -7.993 -11.478 1.00 0.00 H new ATOM 0 HE2 PHE A 29 -2.914 -12.063 -10.744 1.00 0.00 H new ATOM 0 HZ PHE A 29 -3.212 -9.989 -12.037 1.00 0.00 H new ATOM 397 N LYS A 30 -0.220 -11.851 -5.523 1.00 0.00 N ATOM 398 CA LYS A 30 -0.786 -13.021 -4.862 1.00 0.00 C ATOM 399 C LYS A 30 -1.731 -12.608 -3.738 1.00 0.00 C ATOM 400 O LYS A 30 -2.612 -13.372 -3.342 1.00 0.00 O ATOM 401 CB LYS A 30 0.331 -13.907 -4.304 1.00 0.00 C ATOM 402 CG LYS A 30 -0.064 -15.367 -4.163 1.00 0.00 C ATOM 403 CD LYS A 30 1.121 -16.228 -3.757 1.00 0.00 C ATOM 404 CE LYS A 30 1.403 -16.119 -2.266 1.00 0.00 C ATOM 405 NZ LYS A 30 0.583 -17.078 -1.475 1.00 0.00 N ATOM 0 H LYS A 30 0.798 -11.854 -5.586 1.00 0.00 H new ATOM 0 HA LYS A 30 -1.355 -13.585 -5.601 1.00 0.00 H new ATOM 0 HB2 LYS A 30 1.200 -13.836 -4.958 1.00 0.00 H new ATOM 0 HB3 LYS A 30 0.633 -13.525 -3.329 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -0.855 -15.461 -3.419 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -0.471 -15.728 -5.108 1.00 0.00 H new ATOM 0 HD2 LYS A 30 0.922 -17.268 -4.016 1.00 0.00 H new ATOM 0 HD3 LYS A 30 2.004 -15.923 -4.319 1.00 0.00 H new ATOM 0 HE2 LYS A 30 2.461 -16.307 -2.082 1.00 0.00 H new ATOM 0 HE3 LYS A 30 1.197 -15.102 -1.931 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 0.804 -16.973 -0.464 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -0.426 -16.882 -1.631 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 0.798 -18.050 -1.777 1.00 0.00 H new ATOM 419 N HIS A 31 -1.543 -11.395 -3.229 1.00 0.00 N ATOM 420 CA HIS A 31 -2.381 -10.880 -2.152 1.00 0.00 C ATOM 421 C HIS A 31 -3.534 -10.050 -2.710 1.00 0.00 C ATOM 422 O HIS A 31 -4.664 -10.137 -2.229 1.00 0.00 O ATOM 423 CB HIS A 31 -1.547 -10.033 -1.189 1.00 0.00 C ATOM 424 CG HIS A 31 -2.371 -9.234 -0.227 1.00 0.00 C ATOM 425 ND1 HIS A 31 -2.483 -9.549 1.110 1.00 0.00 N ATOM 426 CD2 HIS A 31 -3.125 -8.125 -0.415 1.00 0.00 C ATOM 427 CE1 HIS A 31 -3.271 -8.670 1.703 1.00 0.00 C ATOM 428 NE2 HIS A 31 -3.673 -7.795 0.800 1.00 0.00 N ATOM 0 H HIS A 31 -0.818 -10.750 -3.545 1.00 0.00 H new ATOM 0 HA HIS A 31 -2.797 -11.730 -1.610 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -0.880 -10.687 -0.627 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -0.918 -9.355 -1.766 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -3.269 -7.598 -1.347 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -3.541 -8.668 2.749 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -4.290 -7.002 0.976 1.00 0.00 H new ATOM 436 N LEU A 32 -3.240 -9.246 -3.726 1.00 0.00 N ATOM 437 CA LEU A 32 -4.252 -8.400 -4.349 1.00 0.00 C ATOM 438 C LEU A 32 -5.473 -9.219 -4.754 1.00 0.00 C ATOM 439 O LEU A 32 -6.603 -8.733 -4.706 1.00 0.00 O ATOM 440 CB LEU A 32 -3.669 -7.692 -5.574 1.00 0.00 C ATOM 441 CG LEU A 32 -3.023 -6.330 -5.318 1.00 0.00 C ATOM 442 CD1 LEU A 32 -2.039 -5.989 -6.425 1.00 0.00 C ATOM 443 CD2 LEU A 32 -4.088 -5.249 -5.197 1.00 0.00 C ATOM 0 H LEU A 32 -2.310 -9.162 -4.136 1.00 0.00 H new ATOM 0 HA LEU A 32 -4.565 -7.653 -3.619 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -2.923 -8.346 -6.026 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -4.465 -7.562 -6.307 1.00 0.00 H new ATOM 0 HG LEU A 32 -2.476 -6.380 -4.377 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -1.589 -5.016 -6.225 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -1.258 -6.748 -6.464 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -2.563 -5.957 -7.380 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -3.610 -4.286 -5.015 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -4.663 -5.200 -6.122 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -4.754 -5.486 -4.368 1.00 0.00 H new ATOM 455 N ARG A 33 -5.238 -10.466 -5.150 1.00 0.00 N ATOM 456 CA ARG A 33 -6.318 -11.353 -5.562 1.00 0.00 C ATOM 457 C ARG A 33 -7.411 -11.410 -4.499 1.00 0.00 C ATOM 458 O ARG A 33 -8.599 -11.457 -4.817 1.00 0.00 O ATOM 459 CB ARG A 33 -5.778 -12.759 -5.830 1.00 0.00 C ATOM 460 CG ARG A 33 -5.242 -13.452 -4.588 1.00 0.00 C ATOM 461 CD ARG A 33 -6.321 -14.271 -3.896 1.00 0.00 C ATOM 462 NE ARG A 33 -6.834 -15.335 -4.755 1.00 0.00 N ATOM 463 CZ ARG A 33 -7.403 -16.443 -4.292 1.00 0.00 C ATOM 464 NH1 ARG A 33 -7.531 -16.630 -2.985 1.00 0.00 N ATOM 465 NH2 ARG A 33 -7.846 -17.365 -5.136 1.00 0.00 N ATOM 0 H ARG A 33 -4.309 -10.884 -5.194 1.00 0.00 H new ATOM 0 HA ARG A 33 -6.750 -10.956 -6.481 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -6.572 -13.368 -6.261 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -4.983 -12.698 -6.574 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -4.411 -14.102 -4.863 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -4.849 -12.707 -3.896 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -5.916 -14.706 -2.982 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -7.141 -13.616 -3.601 1.00 0.00 H new ATOM 0 HE ARG A 33 -6.751 -15.221 -5.765 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -7.192 -15.922 -2.333 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -7.968 -17.481 -2.632 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -7.750 -17.224 -6.142 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -8.283 -18.215 -4.779 1.00 0.00 H new ATOM 479 N SER A 34 -6.999 -11.406 -3.235 1.00 0.00 N ATOM 480 CA SER A 34 -7.943 -11.462 -2.124 1.00 0.00 C ATOM 481 C SER A 34 -9.077 -10.461 -2.324 1.00 0.00 C ATOM 482 O SER A 34 -10.144 -10.587 -1.723 1.00 0.00 O ATOM 483 CB SER A 34 -7.225 -11.178 -0.803 1.00 0.00 C ATOM 484 OG SER A 34 -6.077 -11.998 -0.660 1.00 0.00 O ATOM 0 H SER A 34 -6.019 -11.365 -2.955 1.00 0.00 H new ATOM 0 HA SER A 34 -8.368 -12.465 -2.091 1.00 0.00 H new ATOM 0 HB2 SER A 34 -6.934 -10.128 -0.762 1.00 0.00 H new ATOM 0 HB3 SER A 34 -7.906 -11.352 0.030 1.00 0.00 H new ATOM 0 HG SER A 34 -5.317 -11.578 -1.114 1.00 0.00 H new ATOM 490 N HIS A 35 -8.838 -9.467 -3.173 1.00 0.00 N ATOM 491 CA HIS A 35 -9.839 -8.444 -3.453 1.00 0.00 C ATOM 492 C HIS A 35 -10.526 -8.708 -4.790 1.00 0.00 C ATOM 493 O HIS A 35 -11.690 -8.359 -4.979 1.00 0.00 O ATOM 494 CB HIS A 35 -9.193 -7.058 -3.464 1.00 0.00 C ATOM 495 CG HIS A 35 -8.386 -6.763 -2.237 1.00 0.00 C ATOM 496 ND1 HIS A 35 -8.900 -6.109 -1.137 1.00 0.00 N ATOM 497 CD2 HIS A 35 -7.095 -7.040 -1.939 1.00 0.00 C ATOM 498 CE1 HIS A 35 -7.959 -5.994 -0.217 1.00 0.00 C ATOM 499 NE2 HIS A 35 -6.854 -6.552 -0.678 1.00 0.00 N ATOM 0 H HIS A 35 -7.960 -9.348 -3.679 1.00 0.00 H new ATOM 0 HA HIS A 35 -10.591 -8.480 -2.664 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -8.551 -6.973 -4.340 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -9.973 -6.304 -3.566 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -6.386 -7.550 -2.575 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -8.074 -5.524 0.748 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -5.966 -6.611 -0.179 1.00 0.00 H new ATOM 507 N GLU A 36 -9.795 -9.325 -5.713 1.00 0.00 N ATOM 508 CA GLU A 36 -10.335 -9.634 -7.032 1.00 0.00 C ATOM 509 C GLU A 36 -11.419 -10.705 -6.940 1.00 0.00 C ATOM 510 O GLU A 36 -12.336 -10.746 -7.759 1.00 0.00 O ATOM 511 CB GLU A 36 -9.219 -10.103 -7.968 1.00 0.00 C ATOM 512 CG GLU A 36 -8.959 -11.598 -7.905 1.00 0.00 C ATOM 513 CD GLU A 36 -8.079 -12.086 -9.039 1.00 0.00 C ATOM 514 OE1 GLU A 36 -7.261 -11.287 -9.540 1.00 0.00 O ATOM 515 OE2 GLU A 36 -8.208 -13.266 -9.425 1.00 0.00 O ATOM 0 H GLU A 36 -8.829 -9.620 -5.572 1.00 0.00 H new ATOM 0 HA GLU A 36 -10.780 -8.724 -7.435 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -9.477 -9.831 -8.991 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -8.300 -9.572 -7.718 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -8.486 -11.841 -6.953 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -9.910 -12.130 -7.934 1.00 0.00 H new