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 -160:sc= -0.0429 USER MOD Set 1.2: A 18 CYS SG : rot -173:sc= 0.435 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -1.83 K(o=-8.7,f=-12!) USER MOD Set 1.4: A 35 HIS : no HE2:sc= -7.29! C(o=-8.7!,f=-9!) USER MOD Set 2.1: A 25 SER OG : rot 180:sc= -0.0793 USER MOD Set 2.2: A 26 CYS SG : rot 180:sc= 0 USER MOD Single : A 14 GLN : amide:sc= 0.234 K(o=0.23,f=-0.57) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 MET CE :methyl -145:sc= -0.855 (180deg=-3.92!) USER MOD Single : A 21 ASN : amide:sc= -1.04 K(o=-1,f=-2.2!) USER MOD Single : A 23 SER OG : rot -54:sc= 0.0441 USER MOD Single : A 27 SER OG : rot 180:sc= 0 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 8.594 -0.233 -1.478 1.00 0.00 N ATOM 125 CA PRO A 12 8.409 0.129 -2.886 1.00 0.00 C ATOM 126 C PRO A 12 7.020 -0.233 -3.400 1.00 0.00 C ATOM 127 O PRO A 12 6.341 0.588 -4.016 1.00 0.00 O ATOM 128 CB PRO A 12 9.479 -0.696 -3.607 1.00 0.00 C ATOM 129 CG PRO A 12 9.726 -1.860 -2.712 1.00 0.00 C ATOM 130 CD PRO A 12 9.535 -1.353 -1.310 1.00 0.00 C ATOM 0 HA PRO A 12 8.499 1.203 -3.046 1.00 0.00 H new ATOM 0 HB2 PRO A 12 9.135 -1.018 -4.590 1.00 0.00 H new ATOM 0 HB3 PRO A 12 10.389 -0.116 -3.762 1.00 0.00 H new ATOM 0 HG2 PRO A 12 9.034 -2.674 -2.930 1.00 0.00 H new ATOM 0 HG3 PRO A 12 10.733 -2.252 -2.851 1.00 0.00 H new ATOM 0 HD2 PRO A 12 9.129 -2.124 -0.656 1.00 0.00 H new ATOM 0 HD3 PRO A 12 10.476 -1.024 -0.870 1.00 0.00 H new ATOM 138 N PHE A 13 6.603 -1.469 -3.144 1.00 0.00 N ATOM 139 CA PHE A 13 5.294 -1.940 -3.581 1.00 0.00 C ATOM 140 C PHE A 13 4.290 -1.899 -2.433 1.00 0.00 C ATOM 141 O PHE A 13 4.635 -2.171 -1.284 1.00 0.00 O ATOM 142 CB PHE A 13 5.399 -3.364 -4.131 1.00 0.00 C ATOM 143 CG PHE A 13 6.390 -3.502 -5.252 1.00 0.00 C ATOM 144 CD1 PHE A 13 6.009 -3.267 -6.563 1.00 0.00 C ATOM 145 CD2 PHE A 13 7.701 -3.867 -4.994 1.00 0.00 C ATOM 146 CE1 PHE A 13 6.918 -3.395 -7.596 1.00 0.00 C ATOM 147 CE2 PHE A 13 8.615 -3.995 -6.023 1.00 0.00 C ATOM 148 CZ PHE A 13 8.223 -3.758 -7.326 1.00 0.00 C ATOM 0 H PHE A 13 7.153 -2.162 -2.636 1.00 0.00 H new ATOM 0 HA PHE A 13 4.942 -1.277 -4.372 1.00 0.00 H new ATOM 0 HB2 PHE A 13 5.682 -4.038 -3.322 1.00 0.00 H new ATOM 0 HB3 PHE A 13 4.418 -3.682 -4.483 1.00 0.00 H new ATOM 0 HD1 PHE A 13 4.991 -2.981 -6.780 1.00 0.00 H new ATOM 0 HD2 PHE A 13 8.013 -4.054 -3.977 1.00 0.00 H new ATOM 0 HE1 PHE A 13 6.608 -3.211 -8.614 1.00 0.00 H new ATOM 0 HE2 PHE A 13 9.634 -4.280 -5.808 1.00 0.00 H new ATOM 0 HZ PHE A 13 8.935 -3.856 -8.132 1.00 0.00 H new ATOM 158 N GLN A 14 3.046 -1.556 -2.755 1.00 0.00 N ATOM 159 CA GLN A 14 1.992 -1.478 -1.751 1.00 0.00 C ATOM 160 C GLN A 14 0.657 -1.938 -2.327 1.00 0.00 C ATOM 161 O GLN A 14 0.491 -2.026 -3.544 1.00 0.00 O ATOM 162 CB GLN A 14 1.868 -0.048 -1.222 1.00 0.00 C ATOM 163 CG GLN A 14 0.736 0.134 -0.223 1.00 0.00 C ATOM 164 CD GLN A 14 0.772 1.488 0.458 1.00 0.00 C ATOM 165 OE1 GLN A 14 1.340 2.446 -0.068 1.00 0.00 O ATOM 166 NE2 GLN A 14 0.164 1.576 1.635 1.00 0.00 N ATOM 0 H GLN A 14 2.744 -1.328 -3.702 1.00 0.00 H new ATOM 0 HA GLN A 14 2.259 -2.140 -0.927 1.00 0.00 H new ATOM 0 HB2 GLN A 14 2.808 0.239 -0.750 1.00 0.00 H new ATOM 0 HB3 GLN A 14 1.713 0.629 -2.062 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -0.219 0.014 -0.735 1.00 0.00 H new ATOM 0 HG3 GLN A 14 0.793 -0.650 0.532 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -0.295 0.757 2.035 1.00 0.00 H new ATOM 0 HE22 GLN A 14 0.155 2.462 2.140 1.00 0.00 H new ATOM 175 N CYS A 15 -0.293 -2.231 -1.445 1.00 0.00 N ATOM 176 CA CYS A 15 -1.614 -2.683 -1.864 1.00 0.00 C ATOM 177 C CYS A 15 -2.584 -1.509 -1.963 1.00 0.00 C ATOM 178 O CYS A 15 -2.726 -0.726 -1.024 1.00 0.00 O ATOM 179 CB CYS A 15 -2.155 -3.725 -0.884 1.00 0.00 C ATOM 180 SG CYS A 15 -3.412 -4.834 -1.596 1.00 0.00 S ATOM 0 H CYS A 15 -0.172 -2.163 -0.434 1.00 0.00 H new ATOM 0 HA CYS A 15 -1.519 -3.138 -2.850 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.324 -4.326 -0.514 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -2.585 -3.211 -0.024 1.00 0.00 H new ATOM 0 HG CYS A 15 -4.102 -5.379 -0.639 1.00 0.00 H new ATOM 185 N LYS A 16 -3.251 -1.394 -3.106 1.00 0.00 N ATOM 186 CA LYS A 16 -4.210 -0.318 -3.329 1.00 0.00 C ATOM 187 C LYS A 16 -5.597 -0.713 -2.831 1.00 0.00 C ATOM 188 O LYS A 16 -6.572 0.002 -3.053 1.00 0.00 O ATOM 189 CB LYS A 16 -4.272 0.037 -4.816 1.00 0.00 C ATOM 190 CG LYS A 16 -2.924 0.403 -5.411 1.00 0.00 C ATOM 191 CD LYS A 16 -2.411 1.723 -4.861 1.00 0.00 C ATOM 192 CE LYS A 16 -2.937 2.903 -5.663 1.00 0.00 C ATOM 193 NZ LYS A 16 -2.606 4.204 -5.017 1.00 0.00 N ATOM 0 H LYS A 16 -3.145 -2.034 -3.894 1.00 0.00 H new ATOM 0 HA LYS A 16 -3.877 0.554 -2.767 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -4.685 -0.809 -5.366 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -4.959 0.872 -4.953 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -2.204 -0.386 -5.195 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -3.010 0.469 -6.496 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -2.713 1.826 -3.819 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -1.321 1.727 -4.878 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -2.513 2.878 -6.667 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -4.018 2.816 -5.771 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -2.982 4.984 -5.594 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -3.032 4.239 -4.069 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -1.573 4.299 -4.937 1.00 0.00 H new ATOM 207 N GLU A 17 -5.675 -1.856 -2.156 1.00 0.00 N ATOM 208 CA GLU A 17 -6.942 -2.345 -1.626 1.00 0.00 C ATOM 209 C GLU A 17 -7.033 -2.105 -0.122 1.00 0.00 C ATOM 210 O GLU A 17 -7.976 -1.480 0.363 1.00 0.00 O ATOM 211 CB GLU A 17 -7.105 -3.836 -1.927 1.00 0.00 C ATOM 212 CG GLU A 17 -6.669 -4.226 -3.329 1.00 0.00 C ATOM 213 CD GLU A 17 -7.524 -3.584 -4.405 1.00 0.00 C ATOM 214 OE1 GLU A 17 -8.677 -3.211 -4.102 1.00 0.00 O ATOM 215 OE2 GLU A 17 -7.041 -3.455 -5.549 1.00 0.00 O ATOM 0 H GLU A 17 -4.876 -2.460 -1.964 1.00 0.00 H new ATOM 0 HA GLU A 17 -7.746 -1.794 -2.113 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -6.526 -4.409 -1.203 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -8.150 -4.113 -1.791 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -5.629 -3.936 -3.476 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -6.716 -5.310 -3.432 1.00 0.00 H new ATOM 222 N CYS A 18 -6.045 -2.607 0.611 1.00 0.00 N ATOM 223 CA CYS A 18 -6.011 -2.449 2.060 1.00 0.00 C ATOM 224 C CYS A 18 -4.802 -1.623 2.490 1.00 0.00 C ATOM 225 O CYS A 18 -4.793 -1.030 3.567 1.00 0.00 O ATOM 226 CB CYS A 18 -5.975 -3.818 2.742 1.00 0.00 C ATOM 227 SG CYS A 18 -4.576 -4.867 2.232 1.00 0.00 S ATOM 0 H CYS A 18 -5.257 -3.127 0.225 1.00 0.00 H new ATOM 0 HA CYS A 18 -6.915 -1.922 2.364 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -5.932 -3.673 3.821 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -6.906 -4.343 2.528 1.00 0.00 H new ATOM 0 HG CYS A 18 -4.712 -6.052 2.748 1.00 0.00 H new ATOM 232 N GLY A 19 -3.781 -1.590 1.638 1.00 0.00 N ATOM 233 CA GLY A 19 -2.581 -0.835 1.946 1.00 0.00 C ATOM 234 C GLY A 19 -1.423 -1.725 2.350 1.00 0.00 C ATOM 235 O GLY A 19 -0.383 -1.239 2.792 1.00 0.00 O ATOM 0 H GLY A 19 -3.764 -2.073 0.740 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -2.294 -0.244 1.076 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -2.794 -0.133 2.752 1.00 0.00 H new ATOM 239 N MET A 20 -1.604 -3.033 2.200 1.00 0.00 N ATOM 240 CA MET A 20 -0.565 -3.994 2.553 1.00 0.00 C ATOM 241 C MET A 20 0.687 -3.775 1.711 1.00 0.00 C ATOM 242 O MET A 20 0.613 -3.672 0.487 1.00 0.00 O ATOM 243 CB MET A 20 -1.077 -5.423 2.365 1.00 0.00 C ATOM 244 CG MET A 20 -1.732 -6.004 3.608 1.00 0.00 C ATOM 245 SD MET A 20 -0.544 -6.780 4.720 1.00 0.00 S ATOM 246 CE MET A 20 0.101 -8.081 3.672 1.00 0.00 C ATOM 0 H MET A 20 -2.460 -3.452 1.837 1.00 0.00 H new ATOM 0 HA MET A 20 -0.307 -3.843 3.601 1.00 0.00 H new ATOM 0 HB2 MET A 20 -1.796 -5.438 1.545 1.00 0.00 H new ATOM 0 HB3 MET A 20 -0.245 -6.062 2.071 1.00 0.00 H new ATOM 0 HG2 MET A 20 -2.259 -5.212 4.140 1.00 0.00 H new ATOM 0 HG3 MET A 20 -2.479 -6.739 3.310 1.00 0.00 H new ATOM 0 HE1 MET A 20 0.318 -8.961 4.277 1.00 0.00 H new ATOM 0 HE2 MET A 20 -0.638 -8.336 2.912 1.00 0.00 H new ATOM 0 HE3 MET A 20 1.016 -7.739 3.188 1.00 0.00 H new ATOM 256 N ASN A 21 1.836 -3.703 2.374 1.00 0.00 N ATOM 257 CA ASN A 21 3.105 -3.495 1.686 1.00 0.00 C ATOM 258 C ASN A 21 3.825 -4.820 1.460 1.00 0.00 C ATOM 259 O ASN A 21 3.678 -5.760 2.242 1.00 0.00 O ATOM 260 CB ASN A 21 3.997 -2.547 2.491 1.00 0.00 C ATOM 261 CG ASN A 21 4.175 -3.002 3.927 1.00 0.00 C ATOM 262 OD1 ASN A 21 4.230 -4.199 4.208 1.00 0.00 O ATOM 263 ND2 ASN A 21 4.267 -2.046 4.843 1.00 0.00 N ATOM 0 H ASN A 21 1.915 -3.786 3.388 1.00 0.00 H new ATOM 0 HA ASN A 21 2.894 -3.047 0.715 1.00 0.00 H new ATOM 0 HB2 ASN A 21 4.973 -2.476 2.011 1.00 0.00 H new ATOM 0 HB3 ASN A 21 3.563 -1.547 2.480 1.00 0.00 H new ATOM 0 HD21 ASN A 21 4.389 -2.291 5.826 1.00 0.00 H new ATOM 0 HD22 ASN A 21 4.216 -1.066 4.564 1.00 0.00 H new ATOM 270 N PHE A 22 4.606 -4.888 0.387 1.00 0.00 N ATOM 271 CA PHE A 22 5.350 -6.099 0.058 1.00 0.00 C ATOM 272 C PHE A 22 6.728 -5.755 -0.499 1.00 0.00 C ATOM 273 O PHE A 22 6.883 -4.800 -1.259 1.00 0.00 O ATOM 274 CB PHE A 22 4.573 -6.940 -0.957 1.00 0.00 C ATOM 275 CG PHE A 22 3.217 -7.364 -0.471 1.00 0.00 C ATOM 276 CD1 PHE A 22 2.179 -6.450 -0.386 1.00 0.00 C ATOM 277 CD2 PHE A 22 2.979 -8.678 -0.099 1.00 0.00 C ATOM 278 CE1 PHE A 22 0.930 -6.837 0.061 1.00 0.00 C ATOM 279 CE2 PHE A 22 1.732 -9.071 0.348 1.00 0.00 C ATOM 280 CZ PHE A 22 0.706 -8.149 0.429 1.00 0.00 C ATOM 0 H PHE A 22 4.740 -4.119 -0.270 1.00 0.00 H new ATOM 0 HA PHE A 22 5.481 -6.676 0.974 1.00 0.00 H new ATOM 0 HB2 PHE A 22 4.458 -6.369 -1.878 1.00 0.00 H new ATOM 0 HB3 PHE A 22 5.156 -7.828 -1.203 1.00 0.00 H new ATOM 0 HD1 PHE A 22 2.348 -5.423 -0.673 1.00 0.00 H new ATOM 0 HD2 PHE A 22 3.777 -9.403 -0.159 1.00 0.00 H new ATOM 0 HE1 PHE A 22 0.130 -6.114 0.122 1.00 0.00 H new ATOM 0 HE2 PHE A 22 1.559 -10.098 0.634 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.269 -8.454 0.779 1.00 0.00 H new ATOM 290 N SER A 23 7.728 -6.542 -0.113 1.00 0.00 N ATOM 291 CA SER A 23 9.095 -6.320 -0.569 1.00 0.00 C ATOM 292 C SER A 23 9.334 -6.992 -1.918 1.00 0.00 C ATOM 293 O SER A 23 10.434 -7.468 -2.200 1.00 0.00 O ATOM 294 CB SER A 23 10.092 -6.851 0.462 1.00 0.00 C ATOM 295 OG SER A 23 11.364 -6.248 0.300 1.00 0.00 O ATOM 0 H SER A 23 7.617 -7.339 0.514 1.00 0.00 H new ATOM 0 HA SER A 23 9.242 -5.246 -0.686 1.00 0.00 H new ATOM 0 HB2 SER A 23 9.719 -6.655 1.467 1.00 0.00 H new ATOM 0 HB3 SER A 23 10.183 -7.932 0.361 1.00 0.00 H new ATOM 0 HG SER A 23 11.668 -6.369 -0.624 1.00 0.00 H new ATOM 301 N TRP A 24 8.297 -7.027 -2.746 1.00 0.00 N ATOM 302 CA TRP A 24 8.393 -7.640 -4.066 1.00 0.00 C ATOM 303 C TRP A 24 7.310 -7.104 -4.996 1.00 0.00 C ATOM 304 O TRP A 24 6.533 -6.228 -4.618 1.00 0.00 O ATOM 305 CB TRP A 24 8.279 -9.161 -3.953 1.00 0.00 C ATOM 306 CG TRP A 24 9.063 -9.733 -2.811 1.00 0.00 C ATOM 307 CD1 TRP A 24 8.683 -9.784 -1.500 1.00 0.00 C ATOM 308 CD2 TRP A 24 10.361 -10.333 -2.878 1.00 0.00 C ATOM 309 NE1 TRP A 24 9.667 -10.379 -0.748 1.00 0.00 N ATOM 310 CE2 TRP A 24 10.707 -10.726 -1.570 1.00 0.00 C ATOM 311 CE3 TRP A 24 11.264 -10.578 -3.916 1.00 0.00 C ATOM 312 CZ2 TRP A 24 11.917 -11.349 -1.276 1.00 0.00 C ATOM 313 CZ3 TRP A 24 12.465 -11.196 -3.622 1.00 0.00 C ATOM 314 CH2 TRP A 24 12.782 -11.577 -2.311 1.00 0.00 C ATOM 0 H TRP A 24 7.380 -6.638 -2.527 1.00 0.00 H new ATOM 0 HA TRP A 24 9.365 -7.385 -4.488 1.00 0.00 H new ATOM 0 HB2 TRP A 24 7.230 -9.432 -3.835 1.00 0.00 H new ATOM 0 HB3 TRP A 24 8.623 -9.614 -4.883 1.00 0.00 H new ATOM 0 HD1 TRP A 24 7.747 -9.411 -1.112 1.00 0.00 H new ATOM 0 HE1 TRP A 24 9.629 -10.537 0.259 1.00 0.00 H new ATOM 0 HE3 TRP A 24 11.028 -10.290 -4.930 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 12.164 -11.642 -0.266 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 13.171 -11.389 -4.416 1.00 0.00 H new ATOM 0 HH2 TRP A 24 13.728 -12.060 -2.114 1.00 0.00 H new ATOM 325 N SER A 25 7.265 -7.636 -6.213 1.00 0.00 N ATOM 326 CA SER A 25 6.278 -7.208 -7.198 1.00 0.00 C ATOM 327 C SER A 25 5.205 -8.275 -7.392 1.00 0.00 C ATOM 328 O SER A 25 4.012 -8.004 -7.254 1.00 0.00 O ATOM 329 CB SER A 25 6.959 -6.905 -8.534 1.00 0.00 C ATOM 330 OG SER A 25 7.729 -8.009 -8.976 1.00 0.00 O ATOM 0 H SER A 25 7.900 -8.364 -6.541 1.00 0.00 H new ATOM 0 HA SER A 25 5.800 -6.301 -6.827 1.00 0.00 H new ATOM 0 HB2 SER A 25 6.205 -6.660 -9.283 1.00 0.00 H new ATOM 0 HB3 SER A 25 7.600 -6.030 -8.429 1.00 0.00 H new ATOM 0 HG SER A 25 8.152 -7.791 -9.832 1.00 0.00 H new ATOM 336 N CYS A 26 5.639 -9.489 -7.712 1.00 0.00 N ATOM 337 CA CYS A 26 4.716 -10.599 -7.927 1.00 0.00 C ATOM 338 C CYS A 26 3.960 -10.932 -6.645 1.00 0.00 C ATOM 339 O CYS A 26 2.729 -10.897 -6.611 1.00 0.00 O ATOM 340 CB CYS A 26 5.474 -11.832 -8.420 1.00 0.00 C ATOM 341 SG CYS A 26 6.285 -11.607 -10.021 1.00 0.00 S ATOM 0 H CYS A 26 6.623 -9.730 -7.828 1.00 0.00 H new ATOM 0 HA CYS A 26 3.994 -10.298 -8.686 1.00 0.00 H new ATOM 0 HB2 CYS A 26 6.226 -12.104 -7.679 1.00 0.00 H new ATOM 0 HB3 CYS A 26 4.779 -12.669 -8.491 1.00 0.00 H new ATOM 0 HG CYS A 26 6.902 -12.702 -10.353 1.00 0.00 H new ATOM 347 N SER A 27 4.703 -11.256 -5.592 1.00 0.00 N ATOM 348 CA SER A 27 4.102 -11.601 -4.309 1.00 0.00 C ATOM 349 C SER A 27 2.831 -10.792 -4.069 1.00 0.00 C ATOM 350 O SER A 27 1.746 -11.352 -3.906 1.00 0.00 O ATOM 351 CB SER A 27 5.098 -11.356 -3.173 1.00 0.00 C ATOM 352 OG SER A 27 6.105 -12.352 -3.154 1.00 0.00 O ATOM 0 H SER A 27 5.722 -11.287 -5.602 1.00 0.00 H new ATOM 0 HA SER A 27 3.840 -12.659 -4.331 1.00 0.00 H new ATOM 0 HB2 SER A 27 5.556 -10.374 -3.292 1.00 0.00 H new ATOM 0 HB3 SER A 27 4.571 -11.349 -2.219 1.00 0.00 H new ATOM 0 HG SER A 27 6.729 -12.172 -2.421 1.00 0.00 H new ATOM 358 N LEU A 28 2.973 -9.471 -4.049 1.00 0.00 N ATOM 359 CA LEU A 28 1.836 -8.583 -3.830 1.00 0.00 C ATOM 360 C LEU A 28 0.619 -9.052 -4.620 1.00 0.00 C ATOM 361 O LEU A 28 -0.499 -9.075 -4.103 1.00 0.00 O ATOM 362 CB LEU A 28 2.198 -7.152 -4.230 1.00 0.00 C ATOM 363 CG LEU A 28 1.023 -6.194 -4.431 1.00 0.00 C ATOM 364 CD1 LEU A 28 0.198 -6.087 -3.159 1.00 0.00 C ATOM 365 CD2 LEU A 28 1.521 -4.823 -4.864 1.00 0.00 C ATOM 0 H LEU A 28 3.863 -8.991 -4.182 1.00 0.00 H new ATOM 0 HA LEU A 28 1.587 -8.605 -2.769 1.00 0.00 H new ATOM 0 HB2 LEU A 28 2.853 -6.736 -3.464 1.00 0.00 H new ATOM 0 HB3 LEU A 28 2.773 -7.189 -5.155 1.00 0.00 H new ATOM 0 HG LEU A 28 0.385 -6.592 -5.220 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.633 -5.401 -3.321 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -0.189 -7.070 -2.893 1.00 0.00 H new ATOM 0 HD13 LEU A 28 0.825 -5.713 -2.349 1.00 0.00 H new ATOM 0 HD21 LEU A 28 0.671 -4.154 -5.002 1.00 0.00 H new ATOM 0 HD22 LEU A 28 2.181 -4.417 -4.098 1.00 0.00 H new ATOM 0 HD23 LEU A 28 2.068 -4.914 -5.803 1.00 0.00 H new ATOM 377 N PHE A 29 0.842 -9.427 -5.875 1.00 0.00 N ATOM 378 CA PHE A 29 -0.237 -9.897 -6.736 1.00 0.00 C ATOM 379 C PHE A 29 -1.005 -11.036 -6.073 1.00 0.00 C ATOM 380 O PHE A 29 -2.230 -11.113 -6.168 1.00 0.00 O ATOM 381 CB PHE A 29 0.322 -10.360 -8.083 1.00 0.00 C ATOM 382 CG PHE A 29 -0.689 -10.334 -9.193 1.00 0.00 C ATOM 383 CD1 PHE A 29 -1.030 -9.141 -9.809 1.00 0.00 C ATOM 384 CD2 PHE A 29 -1.300 -11.502 -9.620 1.00 0.00 C ATOM 385 CE1 PHE A 29 -1.961 -9.113 -10.831 1.00 0.00 C ATOM 386 CE2 PHE A 29 -2.230 -11.481 -10.641 1.00 0.00 C ATOM 387 CZ PHE A 29 -2.562 -10.284 -11.247 1.00 0.00 C ATOM 0 H PHE A 29 1.760 -9.415 -6.319 1.00 0.00 H new ATOM 0 HA PHE A 29 -0.924 -9.067 -6.901 1.00 0.00 H new ATOM 0 HB2 PHE A 29 1.165 -9.725 -8.355 1.00 0.00 H new ATOM 0 HB3 PHE A 29 0.708 -11.374 -7.978 1.00 0.00 H new ATOM 0 HD1 PHE A 29 -0.563 -8.222 -9.487 1.00 0.00 H new ATOM 0 HD2 PHE A 29 -1.046 -12.440 -9.149 1.00 0.00 H new ATOM 0 HE1 PHE A 29 -2.218 -8.176 -11.303 1.00 0.00 H new ATOM 0 HE2 PHE A 29 -2.697 -12.399 -10.965 1.00 0.00 H new ATOM 0 HZ PHE A 29 -3.290 -10.265 -12.044 1.00 0.00 H new ATOM 397 N LYS A 30 -0.276 -11.921 -5.400 1.00 0.00 N ATOM 398 CA LYS A 30 -0.887 -13.057 -4.720 1.00 0.00 C ATOM 399 C LYS A 30 -1.857 -12.587 -3.640 1.00 0.00 C ATOM 400 O LYS A 30 -2.837 -13.267 -3.334 1.00 0.00 O ATOM 401 CB LYS A 30 0.193 -13.946 -4.098 1.00 0.00 C ATOM 402 CG LYS A 30 -0.211 -15.406 -3.988 1.00 0.00 C ATOM 403 CD LYS A 30 1.002 -16.320 -3.966 1.00 0.00 C ATOM 404 CE LYS A 30 1.791 -16.169 -2.674 1.00 0.00 C ATOM 405 NZ LYS A 30 3.197 -16.636 -2.825 1.00 0.00 N ATOM 0 H LYS A 30 0.739 -11.873 -5.311 1.00 0.00 H new ATOM 0 HA LYS A 30 -1.444 -13.634 -5.458 1.00 0.00 H new ATOM 0 HB2 LYS A 30 1.101 -13.873 -4.696 1.00 0.00 H new ATOM 0 HB3 LYS A 30 0.435 -13.569 -3.104 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -0.796 -15.555 -3.081 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -0.852 -15.671 -4.828 1.00 0.00 H new ATOM 0 HD2 LYS A 30 0.681 -17.355 -4.078 1.00 0.00 H new ATOM 0 HD3 LYS A 30 1.646 -16.092 -4.815 1.00 0.00 H new ATOM 0 HE2 LYS A 30 1.787 -15.123 -2.366 1.00 0.00 H new ATOM 0 HE3 LYS A 30 1.303 -16.737 -1.882 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 3.701 -16.517 -1.923 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 3.202 -17.641 -3.094 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 3.671 -16.077 -3.563 1.00 0.00 H new ATOM 419 N HIS A 31 -1.578 -11.420 -3.068 1.00 0.00 N ATOM 420 CA HIS A 31 -2.428 -10.859 -2.024 1.00 0.00 C ATOM 421 C HIS A 31 -3.547 -10.016 -2.628 1.00 0.00 C ATOM 422 O HIS A 31 -4.691 -10.065 -2.174 1.00 0.00 O ATOM 423 CB HIS A 31 -1.597 -10.009 -1.062 1.00 0.00 C ATOM 424 CG HIS A 31 -2.423 -9.192 -0.117 1.00 0.00 C ATOM 425 ND1 HIS A 31 -2.564 -9.500 1.219 1.00 0.00 N ATOM 426 CD2 HIS A 31 -3.153 -8.070 -0.322 1.00 0.00 C ATOM 427 CE1 HIS A 31 -3.346 -8.605 1.795 1.00 0.00 C ATOM 428 NE2 HIS A 31 -3.717 -7.726 0.881 1.00 0.00 N ATOM 0 H HIS A 31 -0.771 -10.845 -3.310 1.00 0.00 H new ATOM 0 HA HIS A 31 -2.877 -11.686 -1.473 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -0.942 -10.663 -0.486 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -0.956 -9.343 -1.640 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -3.270 -7.544 -1.258 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -3.633 -8.594 2.836 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -4.324 -6.922 1.043 1.00 0.00 H new ATOM 436 N LEU A 32 -3.210 -9.243 -3.655 1.00 0.00 N ATOM 437 CA LEU A 32 -4.186 -8.388 -4.322 1.00 0.00 C ATOM 438 C LEU A 32 -5.413 -9.190 -4.745 1.00 0.00 C ATOM 439 O LEU A 32 -6.544 -8.716 -4.637 1.00 0.00 O ATOM 440 CB LEU A 32 -3.555 -7.717 -5.543 1.00 0.00 C ATOM 441 CG LEU A 32 -2.888 -6.364 -5.295 1.00 0.00 C ATOM 442 CD1 LEU A 32 -1.954 -6.011 -6.443 1.00 0.00 C ATOM 443 CD2 LEU A 32 -3.937 -5.278 -5.107 1.00 0.00 C ATOM 0 H LEU A 32 -2.268 -9.191 -4.044 1.00 0.00 H new ATOM 0 HA LEU A 32 -4.502 -7.620 -3.616 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -2.811 -8.395 -5.961 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -4.328 -7.585 -6.300 1.00 0.00 H new ATOM 0 HG LEU A 32 -2.298 -6.434 -4.381 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -1.488 -5.045 -6.249 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -1.182 -6.775 -6.532 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -2.522 -5.960 -7.372 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -3.444 -4.322 -4.932 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -4.554 -5.209 -6.003 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -4.566 -5.524 -4.252 1.00 0.00 H new ATOM 455 N ARG A 33 -5.181 -10.408 -5.224 1.00 0.00 N ATOM 456 CA ARG A 33 -6.267 -11.276 -5.661 1.00 0.00 C ATOM 457 C ARG A 33 -7.332 -11.405 -4.576 1.00 0.00 C ATOM 458 O ARG A 33 -8.516 -11.565 -4.869 1.00 0.00 O ATOM 459 CB ARG A 33 -5.727 -12.659 -6.028 1.00 0.00 C ATOM 460 CG ARG A 33 -5.206 -13.445 -4.836 1.00 0.00 C ATOM 461 CD ARG A 33 -6.298 -14.300 -4.212 1.00 0.00 C ATOM 462 NE ARG A 33 -5.766 -15.224 -3.213 1.00 0.00 N ATOM 463 CZ ARG A 33 -6.353 -16.369 -2.886 1.00 0.00 C ATOM 464 NH1 ARG A 33 -7.485 -16.731 -3.476 1.00 0.00 N ATOM 465 NH2 ARG A 33 -5.808 -17.157 -1.968 1.00 0.00 N ATOM 0 H ARG A 33 -4.251 -10.816 -5.319 1.00 0.00 H new ATOM 0 HA ARG A 33 -6.725 -10.827 -6.542 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -6.518 -13.232 -6.513 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -4.924 -12.545 -6.756 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -4.380 -14.082 -5.152 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -4.810 -12.756 -4.089 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -7.043 -13.654 -3.748 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -6.807 -14.864 -4.993 1.00 0.00 H new ATOM 0 HE ARG A 33 -4.896 -14.976 -2.741 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -7.907 -16.129 -4.183 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -7.933 -17.611 -3.222 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -4.937 -16.883 -1.513 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -6.260 -18.036 -1.718 1.00 0.00 H new ATOM 479 N SER A 34 -6.900 -11.335 -3.320 1.00 0.00 N ATOM 480 CA SER A 34 -7.815 -11.448 -2.190 1.00 0.00 C ATOM 481 C SER A 34 -8.971 -10.462 -2.326 1.00 0.00 C ATOM 482 O SER A 34 -10.009 -10.612 -1.681 1.00 0.00 O ATOM 483 CB SER A 34 -7.070 -11.201 -0.877 1.00 0.00 C ATOM 484 OG SER A 34 -7.851 -11.603 0.235 1.00 0.00 O ATOM 0 H SER A 34 -5.923 -11.201 -3.060 1.00 0.00 H new ATOM 0 HA SER A 34 -8.222 -12.459 -2.184 1.00 0.00 H new ATOM 0 HB2 SER A 34 -6.128 -11.749 -0.881 1.00 0.00 H new ATOM 0 HB3 SER A 34 -6.823 -10.143 -0.789 1.00 0.00 H new ATOM 0 HG SER A 34 -7.353 -11.436 1.062 1.00 0.00 H new ATOM 490 N HIS A 35 -8.783 -9.452 -3.170 1.00 0.00 N ATOM 491 CA HIS A 35 -9.810 -8.440 -3.392 1.00 0.00 C ATOM 492 C HIS A 35 -10.504 -8.656 -4.733 1.00 0.00 C ATOM 493 O HIS A 35 -11.670 -8.300 -4.903 1.00 0.00 O ATOM 494 CB HIS A 35 -9.196 -7.041 -3.342 1.00 0.00 C ATOM 495 CG HIS A 35 -8.388 -6.786 -2.107 1.00 0.00 C ATOM 496 ND1 HIS A 35 -8.919 -6.233 -0.961 1.00 0.00 N ATOM 497 CD2 HIS A 35 -7.080 -7.012 -1.843 1.00 0.00 C ATOM 498 CE1 HIS A 35 -7.972 -6.129 -0.045 1.00 0.00 C ATOM 499 NE2 HIS A 35 -6.846 -6.596 -0.555 1.00 0.00 N ATOM 0 H HIS A 35 -7.930 -9.313 -3.711 1.00 0.00 H new ATOM 0 HA HIS A 35 -10.553 -8.531 -2.599 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -8.562 -6.900 -4.217 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -9.994 -6.301 -3.404 1.00 0.00 H new ATOM 0 HD1 HIS A 35 -9.891 -5.949 -0.839 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -6.355 -7.440 -2.519 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -8.097 -5.730 0.951 1.00 0.00 H new ATOM 507 N GLU A 36 -9.780 -9.240 -5.683 1.00 0.00 N ATOM 508 CA GLU A 36 -10.327 -9.501 -7.009 1.00 0.00 C ATOM 509 C GLU A 36 -11.402 -10.582 -6.951 1.00 0.00 C ATOM 510 O GLU A 36 -12.376 -10.544 -7.702 1.00 0.00 O ATOM 511 CB GLU A 36 -9.214 -9.924 -7.970 1.00 0.00 C ATOM 512 CG GLU A 36 -8.986 -11.425 -8.014 1.00 0.00 C ATOM 513 CD GLU A 36 -8.002 -11.835 -9.093 1.00 0.00 C ATOM 514 OE1 GLU A 36 -6.881 -11.285 -9.112 1.00 0.00 O ATOM 515 OE2 GLU A 36 -8.353 -12.703 -9.918 1.00 0.00 O ATOM 0 H GLU A 36 -8.813 -9.541 -5.559 1.00 0.00 H new ATOM 0 HA GLU A 36 -10.782 -8.580 -7.374 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -9.458 -9.573 -8.972 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -8.286 -9.433 -7.677 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -8.617 -11.761 -7.045 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -9.938 -11.928 -8.185 1.00 0.00 H new