USER MOD reduce.3.24.130724 H: found=0, std=0, add=194, rem=0, adj=9 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 180:sc= 0.0979 USER MOD Set 1.2: A 18 CYS SG : rot 180:sc= 0.0212 USER MOD Set 1.3: A 20 MET CE :methyl -134:sc= -0.508 (180deg=-3.77!) USER MOD Set 1.4: A 31 HIS : no HD1:sc= -3 K(o=-9.1,f=-10) USER MOD Set 1.5: A 35 HIS : no HE2:sc= -5.73! C(o=-9.1!,f=-10!) USER MOD Single : A 14 GLN : amide:sc= 0.00158 K(o=0.0016,f=-0.62) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 ASN : amide:sc= -0.644 K(o=-0.64,f=-1.9!) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 25 SER OG : rot 180:sc= -0.152 USER MOD Single : A 26 CYS SG : rot -31:sc= -0.532 USER MOD Single : A 27 SER OG : rot 171:sc= 0.88 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 124 N PRO A 12 8.885 -0.688 -1.310 1.00 0.00 N ATOM 125 CA PRO A 12 8.751 -0.253 -2.704 1.00 0.00 C ATOM 126 C PRO A 12 7.344 -0.475 -3.248 1.00 0.00 C ATOM 127 O PRO A 12 6.732 0.436 -3.806 1.00 0.00 O ATOM 128 CB PRO A 12 9.758 -1.132 -3.449 1.00 0.00 C ATOM 129 CG PRO A 12 9.894 -2.351 -2.603 1.00 0.00 C ATOM 130 CD PRO A 12 9.726 -1.890 -1.182 1.00 0.00 C ATOM 0 HA PRO A 12 8.933 0.816 -2.816 1.00 0.00 H new ATOM 0 HB2 PRO A 12 9.403 -1.381 -4.449 1.00 0.00 H new ATOM 0 HB3 PRO A 12 10.715 -0.624 -3.568 1.00 0.00 H new ATOM 0 HG2 PRO A 12 9.140 -3.093 -2.864 1.00 0.00 H new ATOM 0 HG3 PRO A 12 10.867 -2.820 -2.748 1.00 0.00 H new ATOM 0 HD2 PRO A 12 9.247 -2.652 -0.567 1.00 0.00 H new ATOM 0 HD3 PRO A 12 10.685 -1.662 -0.718 1.00 0.00 H new ATOM 138 N PHE A 13 6.835 -1.691 -3.081 1.00 0.00 N ATOM 139 CA PHE A 13 5.500 -2.033 -3.557 1.00 0.00 C ATOM 140 C PHE A 13 4.472 -1.895 -2.437 1.00 0.00 C ATOM 141 O PHE A 13 4.797 -2.051 -1.261 1.00 0.00 O ATOM 142 CB PHE A 13 5.481 -3.460 -4.108 1.00 0.00 C ATOM 143 CG PHE A 13 6.562 -3.727 -5.117 1.00 0.00 C ATOM 144 CD1 PHE A 13 6.359 -3.446 -6.459 1.00 0.00 C ATOM 145 CD2 PHE A 13 7.779 -4.257 -4.724 1.00 0.00 C ATOM 146 CE1 PHE A 13 7.352 -3.691 -7.389 1.00 0.00 C ATOM 147 CE2 PHE A 13 8.776 -4.504 -5.650 1.00 0.00 C ATOM 148 CZ PHE A 13 8.562 -4.220 -6.984 1.00 0.00 C ATOM 0 H PHE A 13 7.327 -2.456 -2.620 1.00 0.00 H new ATOM 0 HA PHE A 13 5.238 -1.339 -4.356 1.00 0.00 H new ATOM 0 HB2 PHE A 13 5.586 -4.162 -3.281 1.00 0.00 H new ATOM 0 HB3 PHE A 13 4.511 -3.651 -4.567 1.00 0.00 H new ATOM 0 HD1 PHE A 13 5.415 -3.031 -6.781 1.00 0.00 H new ATOM 0 HD2 PHE A 13 7.952 -4.480 -3.682 1.00 0.00 H new ATOM 0 HE1 PHE A 13 7.182 -3.469 -8.432 1.00 0.00 H new ATOM 0 HE2 PHE A 13 9.721 -4.918 -5.330 1.00 0.00 H new ATOM 0 HZ PHE A 13 9.339 -4.411 -7.709 1.00 0.00 H new ATOM 158 N GLN A 14 3.232 -1.601 -2.813 1.00 0.00 N ATOM 159 CA GLN A 14 2.157 -1.441 -1.841 1.00 0.00 C ATOM 160 C GLN A 14 0.813 -1.834 -2.446 1.00 0.00 C ATOM 161 O GLN A 14 0.630 -1.788 -3.663 1.00 0.00 O ATOM 162 CB GLN A 14 2.102 0.005 -1.344 1.00 0.00 C ATOM 163 CG GLN A 14 0.987 0.262 -0.343 1.00 0.00 C ATOM 164 CD GLN A 14 1.058 1.647 0.267 1.00 0.00 C ATOM 165 OE1 GLN A 14 1.703 2.545 -0.276 1.00 0.00 O ATOM 166 NE2 GLN A 14 0.395 1.829 1.403 1.00 0.00 N ATOM 0 H GLN A 14 2.947 -1.469 -3.783 1.00 0.00 H new ATOM 0 HA GLN A 14 2.362 -2.101 -0.998 1.00 0.00 H new ATOM 0 HB2 GLN A 14 3.057 0.259 -0.885 1.00 0.00 H new ATOM 0 HB3 GLN A 14 1.972 0.669 -2.198 1.00 0.00 H new ATOM 0 HG2 GLN A 14 0.024 0.136 -0.838 1.00 0.00 H new ATOM 0 HG3 GLN A 14 1.038 -0.483 0.451 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -0.127 1.057 1.818 1.00 0.00 H new ATOM 0 HE22 GLN A 14 0.407 2.741 1.860 1.00 0.00 H new ATOM 175 N CYS A 15 -0.125 -2.221 -1.588 1.00 0.00 N ATOM 176 CA CYS A 15 -1.453 -2.624 -2.037 1.00 0.00 C ATOM 177 C CYS A 15 -2.361 -1.409 -2.206 1.00 0.00 C ATOM 178 O CYS A 15 -2.377 -0.510 -1.366 1.00 0.00 O ATOM 179 CB CYS A 15 -2.075 -3.605 -1.042 1.00 0.00 C ATOM 180 SG CYS A 15 -3.452 -4.583 -1.723 1.00 0.00 S ATOM 0 H CYS A 15 0.010 -2.264 -0.578 1.00 0.00 H new ATOM 0 HA CYS A 15 -1.349 -3.116 -3.004 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.301 -4.285 -0.687 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -2.432 -3.049 -0.175 1.00 0.00 H new ATOM 0 HG CYS A 15 -3.910 -5.384 -0.807 1.00 0.00 H new ATOM 185 N LYS A 16 -3.117 -1.391 -3.299 1.00 0.00 N ATOM 186 CA LYS A 16 -4.030 -0.289 -3.579 1.00 0.00 C ATOM 187 C LYS A 16 -5.442 -0.618 -3.104 1.00 0.00 C ATOM 188 O LYS A 16 -6.384 0.129 -3.366 1.00 0.00 O ATOM 189 CB LYS A 16 -4.045 0.019 -5.078 1.00 0.00 C ATOM 190 CG LYS A 16 -2.746 0.619 -5.588 1.00 0.00 C ATOM 191 CD LYS A 16 -1.760 -0.459 -6.006 1.00 0.00 C ATOM 192 CE LYS A 16 -2.098 -1.021 -7.378 1.00 0.00 C ATOM 193 NZ LYS A 16 -1.527 -2.382 -7.576 1.00 0.00 N ATOM 0 H LYS A 16 -3.115 -2.127 -4.005 1.00 0.00 H new ATOM 0 HA LYS A 16 -3.678 0.588 -3.037 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -4.252 -0.900 -5.627 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -4.862 0.708 -5.291 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -2.954 1.272 -6.436 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -2.300 1.239 -4.810 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -0.751 -0.046 -6.019 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -1.765 -1.264 -5.271 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -3.181 -1.061 -7.498 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -1.716 -0.351 -8.149 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -1.780 -2.730 -8.523 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -0.492 -2.340 -7.487 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -1.910 -3.027 -6.856 1.00 0.00 H new ATOM 207 N GLU A 17 -5.579 -1.739 -2.403 1.00 0.00 N ATOM 208 CA GLU A 17 -6.877 -2.164 -1.890 1.00 0.00 C ATOM 209 C GLU A 17 -6.986 -1.892 -0.393 1.00 0.00 C ATOM 210 O GLU A 17 -7.954 -1.289 0.071 1.00 0.00 O ATOM 211 CB GLU A 17 -7.096 -3.653 -2.167 1.00 0.00 C ATOM 212 CG GLU A 17 -6.672 -4.082 -3.561 1.00 0.00 C ATOM 213 CD GLU A 17 -7.571 -3.518 -4.644 1.00 0.00 C ATOM 214 OE1 GLU A 17 -8.805 -3.673 -4.530 1.00 0.00 O ATOM 215 OE2 GLU A 17 -7.042 -2.922 -5.605 1.00 0.00 O ATOM 0 H GLU A 17 -4.809 -2.369 -2.177 1.00 0.00 H new ATOM 0 HA GLU A 17 -7.648 -1.589 -2.403 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -6.541 -4.236 -1.432 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -8.151 -3.888 -2.029 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -5.647 -3.759 -3.740 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -6.678 -5.170 -3.620 1.00 0.00 H new ATOM 222 N CYS A 18 -5.987 -2.342 0.359 1.00 0.00 N ATOM 223 CA CYS A 18 -5.969 -2.150 1.804 1.00 0.00 C ATOM 224 C CYS A 18 -4.722 -1.384 2.235 1.00 0.00 C ATOM 225 O CYS A 18 -4.692 -0.777 3.305 1.00 0.00 O ATOM 226 CB CYS A 18 -6.026 -3.501 2.520 1.00 0.00 C ATOM 227 SG CYS A 18 -4.661 -4.628 2.089 1.00 0.00 S ATOM 0 H CYS A 18 -5.178 -2.843 -0.009 1.00 0.00 H new ATOM 0 HA CYS A 18 -6.846 -1.564 2.079 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -6.016 -3.330 3.597 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -6.973 -3.986 2.283 1.00 0.00 H new ATOM 0 HG CYS A 18 -4.795 -5.742 2.745 1.00 0.00 H new ATOM 232 N GLY A 19 -3.693 -1.419 1.394 1.00 0.00 N ATOM 233 CA GLY A 19 -2.457 -0.725 1.706 1.00 0.00 C ATOM 234 C GLY A 19 -1.340 -1.674 2.093 1.00 0.00 C ATOM 235 O GLY A 19 -0.241 -1.242 2.437 1.00 0.00 O ATOM 0 H GLY A 19 -3.693 -1.915 0.503 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -2.147 -0.137 0.843 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -2.633 -0.025 2.522 1.00 0.00 H new ATOM 239 N MET A 20 -1.623 -2.971 2.039 1.00 0.00 N ATOM 240 CA MET A 20 -0.634 -3.984 2.387 1.00 0.00 C ATOM 241 C MET A 20 0.631 -3.819 1.551 1.00 0.00 C ATOM 242 O MET A 20 0.566 -3.681 0.331 1.00 0.00 O ATOM 243 CB MET A 20 -1.214 -5.385 2.184 1.00 0.00 C ATOM 244 CG MET A 20 -1.919 -5.936 3.413 1.00 0.00 C ATOM 245 SD MET A 20 -0.782 -6.719 4.573 1.00 0.00 S ATOM 246 CE MET A 20 -0.284 -8.162 3.637 1.00 0.00 C ATOM 0 H MET A 20 -2.529 -3.345 1.758 1.00 0.00 H new ATOM 0 HA MET A 20 -0.373 -3.855 3.438 1.00 0.00 H new ATOM 0 HB2 MET A 20 -1.918 -5.361 1.352 1.00 0.00 H new ATOM 0 HB3 MET A 20 -0.410 -6.065 1.901 1.00 0.00 H new ATOM 0 HG2 MET A 20 -2.447 -5.127 3.918 1.00 0.00 H new ATOM 0 HG3 MET A 20 -2.671 -6.661 3.101 1.00 0.00 H new ATOM 0 HE1 MET A 20 -0.324 -9.043 4.278 1.00 0.00 H new ATOM 0 HE2 MET A 20 -0.958 -8.298 2.791 1.00 0.00 H new ATOM 0 HE3 MET A 20 0.734 -8.025 3.271 1.00 0.00 H new ATOM 256 N ASN A 21 1.781 -3.834 2.217 1.00 0.00 N ATOM 257 CA ASN A 21 3.062 -3.684 1.535 1.00 0.00 C ATOM 258 C ASN A 21 3.717 -5.042 1.305 1.00 0.00 C ATOM 259 O ASN A 21 3.465 -5.998 2.039 1.00 0.00 O ATOM 260 CB ASN A 21 3.995 -2.786 2.349 1.00 0.00 C ATOM 261 CG ASN A 21 4.110 -3.230 3.794 1.00 0.00 C ATOM 262 OD1 ASN A 21 3.927 -4.405 4.110 1.00 0.00 O ATOM 263 ND2 ASN A 21 4.415 -2.288 4.680 1.00 0.00 N ATOM 0 H ASN A 21 1.852 -3.948 3.228 1.00 0.00 H new ATOM 0 HA ASN A 21 2.878 -3.220 0.566 1.00 0.00 H new ATOM 0 HB2 ASN A 21 4.985 -2.786 1.892 1.00 0.00 H new ATOM 0 HB3 ASN A 21 3.628 -1.760 2.315 1.00 0.00 H new ATOM 0 HD21 ASN A 21 4.506 -2.527 5.667 1.00 0.00 H new ATOM 0 HD22 ASN A 21 4.558 -1.326 4.373 1.00 0.00 H new ATOM 270 N PHE A 22 4.561 -5.120 0.282 1.00 0.00 N ATOM 271 CA PHE A 22 5.254 -6.361 -0.045 1.00 0.00 C ATOM 272 C PHE A 22 6.639 -6.076 -0.619 1.00 0.00 C ATOM 273 O PHE A 22 6.782 -5.313 -1.573 1.00 0.00 O ATOM 274 CB PHE A 22 4.434 -7.179 -1.046 1.00 0.00 C ATOM 275 CG PHE A 22 3.079 -7.572 -0.531 1.00 0.00 C ATOM 276 CD1 PHE A 22 2.034 -6.663 -0.528 1.00 0.00 C ATOM 277 CD2 PHE A 22 2.851 -8.851 -0.049 1.00 0.00 C ATOM 278 CE1 PHE A 22 0.785 -7.021 -0.055 1.00 0.00 C ATOM 279 CE2 PHE A 22 1.604 -9.215 0.425 1.00 0.00 C ATOM 280 CZ PHE A 22 0.571 -8.299 0.423 1.00 0.00 C ATOM 0 H PHE A 22 4.782 -4.339 -0.335 1.00 0.00 H new ATOM 0 HA PHE A 22 5.372 -6.935 0.874 1.00 0.00 H new ATOM 0 HB2 PHE A 22 4.312 -6.601 -1.962 1.00 0.00 H new ATOM 0 HB3 PHE A 22 4.989 -8.079 -1.309 1.00 0.00 H new ATOM 0 HD1 PHE A 22 2.197 -5.662 -0.900 1.00 0.00 H new ATOM 0 HD2 PHE A 22 3.656 -9.571 -0.043 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -0.022 -6.303 -0.059 1.00 0.00 H new ATOM 0 HE2 PHE A 22 1.438 -10.215 0.797 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.403 -8.581 0.795 1.00 0.00 H new ATOM 290 N SER A 23 7.656 -6.696 -0.028 1.00 0.00 N ATOM 291 CA SER A 23 9.031 -6.506 -0.476 1.00 0.00 C ATOM 292 C SER A 23 9.160 -6.795 -1.969 1.00 0.00 C ATOM 293 O SER A 23 9.623 -5.951 -2.737 1.00 0.00 O ATOM 294 CB SER A 23 9.977 -7.412 0.314 1.00 0.00 C ATOM 295 OG SER A 23 10.140 -6.945 1.642 1.00 0.00 O ATOM 0 H SER A 23 7.554 -7.334 0.762 1.00 0.00 H new ATOM 0 HA SER A 23 9.304 -5.466 -0.300 1.00 0.00 H new ATOM 0 HB2 SER A 23 9.584 -8.429 0.328 1.00 0.00 H new ATOM 0 HB3 SER A 23 10.947 -7.452 -0.182 1.00 0.00 H new ATOM 0 HG SER A 23 10.748 -7.542 2.126 1.00 0.00 H new ATOM 301 N TRP A 24 8.749 -7.991 -2.371 1.00 0.00 N ATOM 302 CA TRP A 24 8.819 -8.393 -3.771 1.00 0.00 C ATOM 303 C TRP A 24 7.730 -7.707 -4.589 1.00 0.00 C ATOM 304 O TRP A 24 6.904 -6.972 -4.047 1.00 0.00 O ATOM 305 CB TRP A 24 8.687 -9.912 -3.895 1.00 0.00 C ATOM 306 CG TRP A 24 9.274 -10.655 -2.734 1.00 0.00 C ATOM 307 CD1 TRP A 24 8.703 -10.840 -1.507 1.00 0.00 C ATOM 308 CD2 TRP A 24 10.545 -11.311 -2.690 1.00 0.00 C ATOM 309 NE1 TRP A 24 9.543 -11.572 -0.703 1.00 0.00 N ATOM 310 CE2 TRP A 24 10.680 -11.874 -1.406 1.00 0.00 C ATOM 311 CE3 TRP A 24 11.583 -11.480 -3.611 1.00 0.00 C ATOM 312 CZ2 TRP A 24 11.810 -12.591 -1.022 1.00 0.00 C ATOM 313 CZ3 TRP A 24 12.704 -12.192 -3.229 1.00 0.00 C ATOM 314 CH2 TRP A 24 12.810 -12.741 -1.944 1.00 0.00 C ATOM 0 H TRP A 24 8.363 -8.700 -1.747 1.00 0.00 H new ATOM 0 HA TRP A 24 9.789 -8.087 -4.163 1.00 0.00 H new ATOM 0 HB2 TRP A 24 7.632 -10.172 -3.988 1.00 0.00 H new ATOM 0 HB3 TRP A 24 9.178 -10.239 -4.812 1.00 0.00 H new ATOM 0 HD1 TRP A 24 7.734 -10.466 -1.212 1.00 0.00 H new ATOM 0 HE1 TRP A 24 9.351 -11.846 0.261 1.00 0.00 H new ATOM 0 HE3 TRP A 24 11.510 -11.061 -4.604 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 11.894 -13.014 -0.032 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 13.512 -12.328 -3.933 1.00 0.00 H new ATOM 0 HH2 TRP A 24 13.699 -13.293 -1.676 1.00 0.00 H new ATOM 325 N SER A 25 7.733 -7.953 -5.895 1.00 0.00 N ATOM 326 CA SER A 25 6.746 -7.356 -6.788 1.00 0.00 C ATOM 327 C SER A 25 5.557 -8.291 -6.986 1.00 0.00 C ATOM 328 O SER A 25 4.417 -7.937 -6.683 1.00 0.00 O ATOM 329 CB SER A 25 7.383 -7.028 -8.140 1.00 0.00 C ATOM 330 OG SER A 25 7.928 -8.189 -8.742 1.00 0.00 O ATOM 0 H SER A 25 8.408 -8.561 -6.359 1.00 0.00 H new ATOM 0 HA SER A 25 6.388 -6.434 -6.330 1.00 0.00 H new ATOM 0 HB2 SER A 25 6.636 -6.589 -8.801 1.00 0.00 H new ATOM 0 HB3 SER A 25 8.167 -6.283 -8.005 1.00 0.00 H new ATOM 0 HG SER A 25 8.327 -7.953 -9.605 1.00 0.00 H new ATOM 336 N CYS A 26 5.831 -9.486 -7.497 1.00 0.00 N ATOM 337 CA CYS A 26 4.785 -10.474 -7.738 1.00 0.00 C ATOM 338 C CYS A 26 4.007 -10.764 -6.459 1.00 0.00 C ATOM 339 O CYS A 26 2.776 -10.769 -6.456 1.00 0.00 O ATOM 340 CB CYS A 26 5.391 -11.767 -8.286 1.00 0.00 C ATOM 341 SG CYS A 26 6.635 -12.513 -7.208 1.00 0.00 S ATOM 0 H CYS A 26 6.769 -9.795 -7.753 1.00 0.00 H new ATOM 0 HA CYS A 26 4.096 -10.064 -8.476 1.00 0.00 H new ATOM 0 HB2 CYS A 26 4.591 -12.488 -8.453 1.00 0.00 H new ATOM 0 HB3 CYS A 26 5.843 -11.561 -9.256 1.00 0.00 H new ATOM 0 HG CYS A 26 7.253 -11.579 -6.548 1.00 0.00 H new ATOM 347 N SER A 27 4.734 -11.008 -5.373 1.00 0.00 N ATOM 348 CA SER A 27 4.113 -11.306 -4.088 1.00 0.00 C ATOM 349 C SER A 27 2.816 -10.520 -3.917 1.00 0.00 C ATOM 350 O SER A 27 1.745 -11.099 -3.730 1.00 0.00 O ATOM 351 CB SER A 27 5.075 -10.980 -2.944 1.00 0.00 C ATOM 352 OG SER A 27 6.239 -11.786 -3.011 1.00 0.00 O ATOM 0 H SER A 27 5.754 -11.005 -5.358 1.00 0.00 H new ATOM 0 HA SER A 27 3.879 -12.370 -4.063 1.00 0.00 H new ATOM 0 HB2 SER A 27 5.355 -9.927 -2.989 1.00 0.00 H new ATOM 0 HB3 SER A 27 4.575 -11.137 -1.988 1.00 0.00 H new ATOM 0 HG SER A 27 6.901 -11.459 -2.366 1.00 0.00 H new ATOM 358 N LEU A 28 2.921 -9.197 -3.981 1.00 0.00 N ATOM 359 CA LEU A 28 1.758 -8.330 -3.833 1.00 0.00 C ATOM 360 C LEU A 28 0.563 -8.885 -4.602 1.00 0.00 C ATOM 361 O LEU A 28 -0.531 -9.025 -4.055 1.00 0.00 O ATOM 362 CB LEU A 28 2.084 -6.918 -4.325 1.00 0.00 C ATOM 363 CG LEU A 28 0.892 -5.977 -4.503 1.00 0.00 C ATOM 364 CD1 LEU A 28 0.057 -5.928 -3.233 1.00 0.00 C ATOM 365 CD2 LEU A 28 1.366 -4.583 -4.886 1.00 0.00 C ATOM 0 H LEU A 28 3.799 -8.702 -4.134 1.00 0.00 H new ATOM 0 HA LEU A 28 1.499 -8.289 -2.775 1.00 0.00 H new ATOM 0 HB2 LEU A 28 2.780 -6.461 -3.621 1.00 0.00 H new ATOM 0 HB3 LEU A 28 2.603 -6.999 -5.280 1.00 0.00 H new ATOM 0 HG LEU A 28 0.267 -6.361 -5.310 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.787 -5.253 -3.378 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -0.313 -6.927 -3.002 1.00 0.00 H new ATOM 0 HD13 LEU A 28 0.671 -5.568 -2.407 1.00 0.00 H new ATOM 0 HD21 LEU A 28 0.504 -3.927 -5.009 1.00 0.00 H new ATOM 0 HD22 LEU A 28 2.013 -4.190 -4.101 1.00 0.00 H new ATOM 0 HD23 LEU A 28 1.921 -4.632 -5.823 1.00 0.00 H new ATOM 377 N PHE A 29 0.780 -9.201 -5.875 1.00 0.00 N ATOM 378 CA PHE A 29 -0.278 -9.743 -6.719 1.00 0.00 C ATOM 379 C PHE A 29 -0.983 -10.906 -6.029 1.00 0.00 C ATOM 380 O PHE A 29 -2.212 -10.967 -5.988 1.00 0.00 O ATOM 381 CB PHE A 29 0.296 -10.203 -8.061 1.00 0.00 C ATOM 382 CG PHE A 29 -0.729 -10.286 -9.155 1.00 0.00 C ATOM 383 CD1 PHE A 29 -1.219 -9.135 -9.751 1.00 0.00 C ATOM 384 CD2 PHE A 29 -1.203 -11.514 -9.588 1.00 0.00 C ATOM 385 CE1 PHE A 29 -2.163 -9.207 -10.759 1.00 0.00 C ATOM 386 CE2 PHE A 29 -2.145 -11.592 -10.595 1.00 0.00 C ATOM 387 CZ PHE A 29 -2.627 -10.438 -11.181 1.00 0.00 C ATOM 0 H PHE A 29 1.679 -9.091 -6.344 1.00 0.00 H new ATOM 0 HA PHE A 29 -1.008 -8.953 -6.896 1.00 0.00 H new ATOM 0 HB2 PHE A 29 1.085 -9.515 -8.365 1.00 0.00 H new ATOM 0 HB3 PHE A 29 0.759 -11.182 -7.933 1.00 0.00 H new ATOM 0 HD1 PHE A 29 -0.859 -8.170 -9.424 1.00 0.00 H new ATOM 0 HD2 PHE A 29 -0.832 -12.420 -9.133 1.00 0.00 H new ATOM 0 HE1 PHE A 29 -2.537 -8.302 -11.216 1.00 0.00 H new ATOM 0 HE2 PHE A 29 -2.505 -12.556 -10.924 1.00 0.00 H new ATOM 0 HZ PHE A 29 -3.365 -10.498 -11.967 1.00 0.00 H new ATOM 397 N LYS A 30 -0.196 -11.830 -5.487 1.00 0.00 N ATOM 398 CA LYS A 30 -0.743 -12.992 -4.797 1.00 0.00 C ATOM 399 C LYS A 30 -1.729 -12.568 -3.713 1.00 0.00 C ATOM 400 O LYS A 30 -2.637 -13.320 -3.358 1.00 0.00 O ATOM 401 CB LYS A 30 0.385 -13.821 -4.178 1.00 0.00 C ATOM 402 CG LYS A 30 0.041 -15.291 -4.014 1.00 0.00 C ATOM 403 CD LYS A 30 1.267 -16.115 -3.661 1.00 0.00 C ATOM 404 CE LYS A 30 2.090 -16.448 -4.896 1.00 0.00 C ATOM 405 NZ LYS A 30 2.924 -17.665 -4.695 1.00 0.00 N ATOM 0 H LYS A 30 0.823 -11.796 -5.513 1.00 0.00 H new ATOM 0 HA LYS A 30 -1.274 -13.600 -5.529 1.00 0.00 H new ATOM 0 HB2 LYS A 30 1.274 -13.732 -4.802 1.00 0.00 H new ATOM 0 HB3 LYS A 30 0.637 -13.405 -3.203 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -0.712 -15.404 -3.234 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -0.398 -15.668 -4.938 1.00 0.00 H new ATOM 0 HD2 LYS A 30 1.883 -15.566 -2.949 1.00 0.00 H new ATOM 0 HD3 LYS A 30 0.957 -17.037 -3.169 1.00 0.00 H new ATOM 0 HE2 LYS A 30 1.424 -16.600 -5.746 1.00 0.00 H new ATOM 0 HE3 LYS A 30 2.733 -15.603 -5.142 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 3.470 -17.858 -5.559 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 3.577 -17.511 -3.900 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 2.309 -18.477 -4.485 1.00 0.00 H new ATOM 419 N HIS A 31 -1.545 -11.359 -3.193 1.00 0.00 N ATOM 420 CA HIS A 31 -2.421 -10.834 -2.151 1.00 0.00 C ATOM 421 C HIS A 31 -3.562 -10.023 -2.758 1.00 0.00 C ATOM 422 O HIS A 31 -4.697 -10.076 -2.282 1.00 0.00 O ATOM 423 CB HIS A 31 -1.625 -9.965 -1.176 1.00 0.00 C ATOM 424 CG HIS A 31 -2.484 -9.111 -0.296 1.00 0.00 C ATOM 425 ND1 HIS A 31 -2.704 -9.387 1.037 1.00 0.00 N ATOM 426 CD2 HIS A 31 -3.178 -7.981 -0.564 1.00 0.00 C ATOM 427 CE1 HIS A 31 -3.498 -8.464 1.550 1.00 0.00 C ATOM 428 NE2 HIS A 31 -3.800 -7.599 0.599 1.00 0.00 N ATOM 0 H HIS A 31 -0.798 -10.725 -3.476 1.00 0.00 H new ATOM 0 HA HIS A 31 -2.847 -11.679 -1.609 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -1.006 -10.608 -0.551 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -0.949 -9.324 -1.742 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -3.233 -7.474 -1.516 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -3.842 -8.424 2.573 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -4.398 -6.780 0.710 1.00 0.00 H new ATOM 436 N LEU A 32 -3.254 -9.272 -3.810 1.00 0.00 N ATOM 437 CA LEU A 32 -4.253 -8.449 -4.482 1.00 0.00 C ATOM 438 C LEU A 32 -5.498 -9.266 -4.813 1.00 0.00 C ATOM 439 O LEU A 32 -6.623 -8.784 -4.680 1.00 0.00 O ATOM 440 CB LEU A 32 -3.670 -7.846 -5.761 1.00 0.00 C ATOM 441 CG LEU A 32 -2.980 -6.490 -5.609 1.00 0.00 C ATOM 442 CD1 LEU A 32 -2.152 -6.172 -6.845 1.00 0.00 C ATOM 443 CD2 LEU A 32 -4.006 -5.395 -5.356 1.00 0.00 C ATOM 0 H LEU A 32 -2.320 -9.216 -4.216 1.00 0.00 H new ATOM 0 HA LEU A 32 -4.538 -7.643 -3.806 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -2.952 -8.552 -6.177 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -4.474 -7.743 -6.490 1.00 0.00 H new ATOM 0 HG LEU A 32 -2.311 -6.538 -4.750 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -1.668 -5.203 -6.719 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -1.393 -6.942 -6.982 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -2.801 -6.142 -7.720 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -3.497 -4.437 -5.250 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -4.701 -5.346 -6.195 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -4.556 -5.616 -4.442 1.00 0.00 H new ATOM 455 N ARG A 33 -5.289 -10.506 -5.243 1.00 0.00 N ATOM 456 CA ARG A 33 -6.394 -11.390 -5.592 1.00 0.00 C ATOM 457 C ARG A 33 -7.436 -11.424 -4.478 1.00 0.00 C ATOM 458 O ARG A 33 -8.636 -11.504 -4.739 1.00 0.00 O ATOM 459 CB ARG A 33 -5.877 -12.804 -5.864 1.00 0.00 C ATOM 460 CG ARG A 33 -5.219 -13.455 -4.658 1.00 0.00 C ATOM 461 CD ARG A 33 -6.226 -14.231 -3.824 1.00 0.00 C ATOM 462 NE ARG A 33 -6.727 -15.409 -4.527 1.00 0.00 N ATOM 463 CZ ARG A 33 -7.311 -16.435 -3.918 1.00 0.00 C ATOM 464 NH1 ARG A 33 -7.467 -16.428 -2.602 1.00 0.00 N ATOM 465 NH2 ARG A 33 -7.741 -17.471 -4.627 1.00 0.00 N ATOM 0 H ARG A 33 -4.364 -10.921 -5.358 1.00 0.00 H new ATOM 0 HA ARG A 33 -6.865 -11.002 -6.495 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -6.707 -13.428 -6.195 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -5.159 -12.768 -6.683 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -4.428 -14.126 -4.992 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -4.748 -12.689 -4.042 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -5.761 -14.538 -2.887 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -7.061 -13.580 -3.566 1.00 0.00 H new ATOM 0 HE ARG A 33 -6.623 -15.446 -5.541 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -7.138 -15.633 -2.054 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -7.916 -17.217 -2.137 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -7.623 -17.480 -5.640 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -8.189 -18.259 -4.159 1.00 0.00 H new ATOM 479 N SER A 34 -6.969 -11.362 -3.235 1.00 0.00 N ATOM 480 CA SER A 34 -7.860 -11.389 -2.081 1.00 0.00 C ATOM 481 C SER A 34 -9.019 -10.415 -2.266 1.00 0.00 C ATOM 482 O SER A 34 -10.064 -10.546 -1.628 1.00 0.00 O ATOM 483 CB SER A 34 -7.088 -11.045 -0.806 1.00 0.00 C ATOM 484 OG SER A 34 -7.920 -11.148 0.337 1.00 0.00 O ATOM 0 H SER A 34 -5.979 -11.293 -3.001 1.00 0.00 H new ATOM 0 HA SER A 34 -8.266 -12.396 -1.991 1.00 0.00 H new ATOM 0 HB2 SER A 34 -6.236 -11.716 -0.701 1.00 0.00 H new ATOM 0 HB3 SER A 34 -6.690 -10.033 -0.880 1.00 0.00 H new ATOM 0 HG SER A 34 -7.403 -10.925 1.139 1.00 0.00 H new ATOM 490 N HIS A 35 -8.826 -9.436 -3.145 1.00 0.00 N ATOM 491 CA HIS A 35 -9.855 -8.438 -3.416 1.00 0.00 C ATOM 492 C HIS A 35 -10.572 -8.740 -4.728 1.00 0.00 C ATOM 493 O HIS A 35 -11.740 -8.394 -4.901 1.00 0.00 O ATOM 494 CB HIS A 35 -9.238 -7.040 -3.468 1.00 0.00 C ATOM 495 CG HIS A 35 -8.425 -6.699 -2.257 1.00 0.00 C ATOM 496 ND1 HIS A 35 -8.956 -6.086 -1.142 1.00 0.00 N ATOM 497 CD2 HIS A 35 -7.111 -6.890 -1.991 1.00 0.00 C ATOM 498 CE1 HIS A 35 -8.004 -5.913 -0.242 1.00 0.00 C ATOM 499 NE2 HIS A 35 -6.875 -6.393 -0.732 1.00 0.00 N ATOM 0 H HIS A 35 -7.967 -9.313 -3.681 1.00 0.00 H new ATOM 0 HA HIS A 35 -10.585 -8.475 -2.607 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -8.606 -6.963 -4.353 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -10.034 -6.304 -3.580 1.00 0.00 H new ATOM 0 HD1 HIS A 35 -9.931 -5.809 -1.029 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -6.384 -7.347 -2.646 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -8.128 -5.457 0.729 1.00 0.00 H new ATOM 507 N GLU A 36 -9.864 -9.386 -5.649 1.00 0.00 N ATOM 508 CA GLU A 36 -10.434 -9.732 -6.946 1.00 0.00 C ATOM 509 C GLU A 36 -11.494 -10.820 -6.802 1.00 0.00 C ATOM 510 O GLU A 36 -12.477 -10.846 -7.543 1.00 0.00 O ATOM 511 CB GLU A 36 -9.335 -10.199 -7.902 1.00 0.00 C ATOM 512 CG GLU A 36 -9.090 -11.698 -7.862 1.00 0.00 C ATOM 513 CD GLU A 36 -8.096 -12.156 -8.912 1.00 0.00 C ATOM 514 OE1 GLU A 36 -7.046 -11.496 -9.060 1.00 0.00 O ATOM 515 OE2 GLU A 36 -8.368 -13.172 -9.585 1.00 0.00 O ATOM 0 H GLU A 36 -8.896 -9.680 -5.521 1.00 0.00 H new ATOM 0 HA GLU A 36 -10.908 -8.840 -7.356 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -9.602 -9.910 -8.918 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -8.408 -9.681 -7.657 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -8.723 -11.976 -6.874 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -10.035 -12.221 -8.009 1.00 0.00 H new