USER MOD reduce.3.24.130724 H: found=0, std=0, add=263, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 264 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 Single : A 7 GLN : amide:sc= -0.767! C(o=-0.77!,f=-1.4!) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 12 HIS : no HD1:sc= -5.72! K(o=-5.7!,f=-1.6) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 23 ASN : amide:sc= -1.09 X(o=-1.1,f=-1.4!) USER MOD Single : A 25 LYS NZ :NH3+ 160:sc= -0.009 (180deg=-0.583) USER MOD Single : A 27 MET CE :methyl -106:sc= -1.51 (180deg=-3.84!) USER MOD Single : A 30 THR OG1 : rot -98:sc= -1.21! USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 ASN : amide:sc= 0 K(o=0,f=-0.7) USER MOD Single : A 36 ASN : amide:sc= -3.21! K(o=-3.2!,f=-0.18) USER MOD Single : A 37 GLN : amide:sc= -9.07! C(o=-9.1!,f=-8.7!) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 111 N GLN A 7 -2.907 2.670 -2.408 1.00 0.00 N ATOM 112 CA GLN A 7 -4.129 3.072 -1.720 1.00 0.00 C ATOM 113 C GLN A 7 -4.314 2.276 -0.433 1.00 0.00 C ATOM 114 O GLN A 7 -4.152 1.056 -0.416 1.00 0.00 O ATOM 115 CB GLN A 7 -5.341 2.877 -2.631 1.00 0.00 C ATOM 116 CG GLN A 7 -5.881 4.173 -3.212 1.00 0.00 C ATOM 117 CD GLN A 7 -5.933 5.292 -2.190 1.00 0.00 C ATOM 118 OE1 GLN A 7 -6.231 5.066 -1.018 1.00 0.00 O ATOM 119 NE2 GLN A 7 -5.643 6.511 -2.633 1.00 0.00 N ATOM 0 HA GLN A 7 -4.042 4.128 -1.465 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -5.067 2.209 -3.448 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -6.133 2.384 -2.067 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -5.255 4.480 -4.050 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -6.882 4.000 -3.608 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -5.401 6.653 -3.614 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -5.662 7.304 -1.992 1.00 0.00 H new ATOM 128 N ALA A 8 -4.653 2.975 0.645 1.00 0.00 N ATOM 129 CA ALA A 8 -4.861 2.333 1.938 1.00 0.00 C ATOM 130 C ALA A 8 -5.712 1.075 1.797 1.00 0.00 C ATOM 131 O ALA A 8 -6.803 1.115 1.229 1.00 0.00 O ATOM 132 CB ALA A 8 -5.510 3.304 2.912 1.00 0.00 C ATOM 0 H ALA A 8 -4.790 3.986 0.649 1.00 0.00 H new ATOM 0 HA ALA A 8 -3.887 2.039 2.330 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -5.659 2.811 3.873 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -4.864 4.171 3.046 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -6.473 3.627 2.517 1.00 0.00 H new ATOM 138 N CYS A 9 -5.203 -0.038 2.312 1.00 0.00 N ATOM 139 CA CYS A 9 -5.917 -1.309 2.242 1.00 0.00 C ATOM 140 C CYS A 9 -7.358 -1.152 2.716 1.00 0.00 C ATOM 141 O CYS A 9 -8.244 -1.896 2.294 1.00 0.00 O ATOM 142 CB CYS A 9 -5.205 -2.364 3.088 1.00 0.00 C ATOM 143 SG CYS A 9 -5.611 -4.080 2.631 1.00 0.00 S ATOM 0 H CYS A 9 -4.299 -0.087 2.782 1.00 0.00 H new ATOM 0 HA CYS A 9 -5.929 -1.632 1.201 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -4.128 -2.220 2.998 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -5.461 -2.208 4.136 1.00 0.00 H new ATOM 148 N TRP A 10 -7.584 -0.182 3.593 1.00 0.00 N ATOM 149 CA TRP A 10 -8.917 0.071 4.125 1.00 0.00 C ATOM 150 C TRP A 10 -9.797 0.740 3.076 1.00 0.00 C ATOM 151 O TRP A 10 -10.931 0.321 2.840 1.00 0.00 O ATOM 152 CB TRP A 10 -8.828 0.955 5.368 1.00 0.00 C ATOM 153 CG TRP A 10 -7.467 1.542 5.576 1.00 0.00 C ATOM 154 CD1 TRP A 10 -6.333 0.896 5.979 1.00 0.00 C ATOM 155 CD2 TRP A 10 -7.108 2.906 5.390 1.00 0.00 C ATOM 156 NE1 TRP A 10 -5.287 1.788 6.051 1.00 0.00 N ATOM 157 CE2 TRP A 10 -5.742 3.031 5.693 1.00 0.00 C ATOM 158 CE3 TRP A 10 -7.820 4.030 4.993 1.00 0.00 C ATOM 159 CZ2 TRP A 10 -5.071 4.248 5.608 1.00 0.00 C ATOM 160 CZ3 TRP A 10 -7.161 5.241 4.907 1.00 0.00 C ATOM 161 CH2 TRP A 10 -5.796 5.342 5.214 1.00 0.00 C ATOM 0 H TRP A 10 -6.861 0.443 3.951 1.00 0.00 H new ATOM 0 HA TRP A 10 -9.365 -0.885 4.397 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -9.556 1.762 5.285 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -9.101 0.367 6.244 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -6.267 -0.158 6.207 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -4.331 1.562 6.325 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -8.871 3.959 4.755 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -4.020 4.327 5.843 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -7.704 6.122 4.599 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -5.306 6.302 5.138 1.00 0.00 H new ATOM 172 N SER A 11 -9.267 1.786 2.449 1.00 0.00 N ATOM 173 CA SER A 11 -10.001 2.518 1.424 1.00 0.00 C ATOM 174 C SER A 11 -10.436 1.587 0.297 1.00 0.00 C ATOM 175 O SER A 11 -11.370 1.890 -0.446 1.00 0.00 O ATOM 176 CB SER A 11 -9.139 3.649 0.860 1.00 0.00 C ATOM 177 OG SER A 11 -9.703 4.917 1.153 1.00 0.00 O ATOM 0 H SER A 11 -8.331 2.146 2.634 1.00 0.00 H new ATOM 0 HA SER A 11 -10.892 2.944 1.885 1.00 0.00 H new ATOM 0 HB2 SER A 11 -8.135 3.589 1.280 1.00 0.00 H new ATOM 0 HB3 SER A 11 -9.041 3.532 -0.219 1.00 0.00 H new ATOM 0 HG SER A 11 -9.132 5.622 0.783 1.00 0.00 H new ATOM 183 N HIS A 12 -9.754 0.454 0.179 1.00 0.00 N ATOM 184 CA HIS A 12 -10.070 -0.524 -0.858 1.00 0.00 C ATOM 185 C HIS A 12 -10.849 -1.701 -0.278 1.00 0.00 C ATOM 186 O HIS A 12 -10.901 -2.777 -0.873 1.00 0.00 O ATOM 187 CB HIS A 12 -8.788 -1.026 -1.523 1.00 0.00 C ATOM 188 CG HIS A 12 -8.431 -0.280 -2.772 1.00 0.00 C ATOM 189 ND1 HIS A 12 -9.365 0.125 -3.701 1.00 0.00 N ATOM 190 CD2 HIS A 12 -7.231 0.136 -3.243 1.00 0.00 C ATOM 191 CE1 HIS A 12 -8.757 0.757 -4.689 1.00 0.00 C ATOM 192 NE2 HIS A 12 -7.462 0.777 -4.434 1.00 0.00 N ATOM 0 H HIS A 12 -8.979 0.189 0.787 1.00 0.00 H new ATOM 0 HA HIS A 12 -10.692 -0.033 -1.607 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -7.965 -0.946 -0.813 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -8.902 -2.084 -1.761 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -6.271 -0.010 -2.769 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -9.237 1.184 -5.557 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -6.748 1.201 -5.027 1.00 0.00 H new ATOM 201 N SER A 13 -11.456 -1.488 0.885 1.00 0.00 N ATOM 202 CA SER A 13 -12.233 -2.530 1.546 1.00 0.00 C ATOM 203 C SER A 13 -11.554 -3.888 1.404 1.00 0.00 C ATOM 204 O SER A 13 -12.101 -4.805 0.792 1.00 0.00 O ATOM 205 CB SER A 13 -13.645 -2.588 0.962 1.00 0.00 C ATOM 206 OG SER A 13 -14.524 -1.727 1.665 1.00 0.00 O ATOM 0 H SER A 13 -11.425 -0.602 1.390 1.00 0.00 H new ATOM 0 HA SER A 13 -12.295 -2.286 2.606 1.00 0.00 H new ATOM 0 HB2 SER A 13 -13.618 -2.305 -0.090 1.00 0.00 H new ATOM 0 HB3 SER A 13 -14.019 -3.611 1.008 1.00 0.00 H new ATOM 0 HG SER A 13 -15.420 -1.781 1.271 1.00 0.00 H new ATOM 212 N GLY A 14 -10.361 -4.011 1.976 1.00 0.00 N ATOM 213 CA GLY A 14 -9.627 -5.261 1.902 1.00 0.00 C ATOM 214 C GLY A 14 -9.220 -5.774 3.269 1.00 0.00 C ATOM 215 O GLY A 14 -9.840 -5.435 4.278 1.00 0.00 O ATOM 0 H GLY A 14 -9.889 -3.267 2.490 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -10.241 -6.011 1.404 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -8.736 -5.120 1.290 1.00 0.00 H new ATOM 219 N VAL A 15 -8.177 -6.595 3.303 1.00 0.00 N ATOM 220 CA VAL A 15 -7.687 -7.156 4.557 1.00 0.00 C ATOM 221 C VAL A 15 -6.163 -7.144 4.607 1.00 0.00 C ATOM 222 O VAL A 15 -5.504 -6.787 3.630 1.00 0.00 O ATOM 223 CB VAL A 15 -8.185 -8.599 4.759 1.00 0.00 C ATOM 224 CG1 VAL A 15 -7.476 -9.248 5.938 1.00 0.00 C ATOM 225 CG2 VAL A 15 -9.693 -8.620 4.959 1.00 0.00 C ATOM 0 H VAL A 15 -7.654 -6.887 2.477 1.00 0.00 H new ATOM 0 HA VAL A 15 -8.079 -6.529 5.358 1.00 0.00 H new ATOM 0 HB VAL A 15 -7.952 -9.173 3.862 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -7.841 -10.267 6.066 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -6.402 -9.267 5.751 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -7.676 -8.675 6.843 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -10.027 -9.648 5.100 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -9.952 -8.030 5.839 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -10.182 -8.197 4.082 1.00 0.00 H new ATOM 235 N CYS A 16 -5.610 -7.539 5.748 1.00 0.00 N ATOM 236 CA CYS A 16 -4.165 -7.576 5.926 1.00 0.00 C ATOM 237 C CYS A 16 -3.733 -8.892 6.561 1.00 0.00 C ATOM 238 O CYS A 16 -4.081 -9.184 7.705 1.00 0.00 O ATOM 239 CB CYS A 16 -3.706 -6.404 6.793 1.00 0.00 C ATOM 240 SG CYS A 16 -3.226 -4.922 5.848 1.00 0.00 S ATOM 0 H CYS A 16 -6.143 -7.839 6.565 1.00 0.00 H new ATOM 0 HA CYS A 16 -3.700 -7.495 4.944 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -4.509 -6.139 7.481 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -2.859 -6.725 7.400 1.00 0.00 H new ATOM 245 N ARG A 17 -2.974 -9.683 5.813 1.00 0.00 N ATOM 246 CA ARG A 17 -2.495 -10.970 6.306 1.00 0.00 C ATOM 247 C ARG A 17 -0.981 -11.077 6.185 1.00 0.00 C ATOM 248 O ARG A 17 -0.392 -10.652 5.190 1.00 0.00 O ATOM 249 CB ARG A 17 -3.161 -12.115 5.541 1.00 0.00 C ATOM 250 CG ARG A 17 -3.637 -11.726 4.150 1.00 0.00 C ATOM 251 CD ARG A 17 -5.043 -11.152 4.182 1.00 0.00 C ATOM 252 NE ARG A 17 -5.984 -12.047 4.848 1.00 0.00 N ATOM 253 CZ ARG A 17 -6.908 -12.756 4.205 1.00 0.00 C ATOM 254 NH1 ARG A 17 -7.008 -12.676 2.885 1.00 0.00 N ATOM 255 NH2 ARG A 17 -7.731 -13.546 4.881 1.00 0.00 N ATOM 0 H ARG A 17 -2.677 -9.457 4.864 1.00 0.00 H new ATOM 0 HA ARG A 17 -2.760 -11.043 7.361 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -2.456 -12.942 5.456 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -4.011 -12.479 6.118 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -2.953 -10.993 3.722 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -3.615 -12.600 3.499 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -5.031 -10.191 4.696 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -5.381 -10.964 3.163 1.00 0.00 H new ATOM 0 HE ARG A 17 -5.930 -12.134 5.863 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -6.376 -12.070 2.361 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -7.717 -13.220 2.393 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -7.656 -13.611 5.896 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -8.439 -14.089 4.386 1.00 0.00 H new ATOM 269 N ASP A 18 -0.353 -11.650 7.207 1.00 0.00 N ATOM 270 CA ASP A 18 1.092 -11.817 7.224 1.00 0.00 C ATOM 271 C ASP A 18 1.638 -11.997 5.813 1.00 0.00 C ATOM 272 O ASP A 18 0.969 -12.550 4.939 1.00 0.00 O ATOM 273 CB ASP A 18 1.475 -13.018 8.088 1.00 0.00 C ATOM 274 CG ASP A 18 2.404 -12.637 9.226 1.00 0.00 C ATOM 275 OD1 ASP A 18 3.111 -11.618 9.098 1.00 0.00 O ATOM 276 OD2 ASP A 18 2.423 -13.361 10.244 1.00 0.00 O ATOM 0 H ASP A 18 -0.827 -12.007 8.037 1.00 0.00 H new ATOM 0 HA ASP A 18 1.531 -10.915 7.650 1.00 0.00 H new ATOM 0 HB2 ASP A 18 0.572 -13.472 8.496 1.00 0.00 H new ATOM 0 HB3 ASP A 18 1.957 -13.772 7.465 1.00 0.00 H new ATOM 281 N LYS A 19 2.858 -11.527 5.606 1.00 0.00 N ATOM 282 CA LYS A 19 3.510 -11.629 4.305 1.00 0.00 C ATOM 283 C LYS A 19 3.519 -13.072 3.811 1.00 0.00 C ATOM 284 O LYS A 19 3.531 -13.326 2.605 1.00 0.00 O ATOM 285 CB LYS A 19 4.943 -11.098 4.389 1.00 0.00 C ATOM 286 CG LYS A 19 5.488 -11.039 5.807 1.00 0.00 C ATOM 287 CD LYS A 19 5.279 -12.353 6.540 1.00 0.00 C ATOM 288 CE LYS A 19 6.411 -12.629 7.518 1.00 0.00 C ATOM 289 NZ LYS A 19 6.168 -13.867 8.312 1.00 0.00 N ATOM 0 H LYS A 19 3.420 -11.069 6.323 1.00 0.00 H new ATOM 0 HA LYS A 19 2.945 -11.025 3.595 1.00 0.00 H new ATOM 0 HB2 LYS A 19 5.592 -11.732 3.785 1.00 0.00 H new ATOM 0 HB3 LYS A 19 4.978 -10.099 3.953 1.00 0.00 H new ATOM 0 HG2 LYS A 19 6.552 -10.802 5.779 1.00 0.00 H new ATOM 0 HG3 LYS A 19 4.996 -10.234 6.354 1.00 0.00 H new ATOM 0 HD2 LYS A 19 4.331 -12.325 7.077 1.00 0.00 H new ATOM 0 HD3 LYS A 19 5.213 -13.167 5.819 1.00 0.00 H new ATOM 0 HE2 LYS A 19 7.348 -12.727 6.971 1.00 0.00 H new ATOM 0 HE3 LYS A 19 6.523 -11.781 8.193 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 6.961 -14.021 8.967 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 5.287 -13.764 8.854 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 6.086 -14.681 7.670 1.00 0.00 H new ATOM 303 N SER A 20 3.511 -14.013 4.748 1.00 0.00 N ATOM 304 CA SER A 20 3.518 -15.432 4.408 1.00 0.00 C ATOM 305 C SER A 20 2.151 -16.059 4.662 1.00 0.00 C ATOM 306 O SER A 20 2.027 -17.277 4.782 1.00 0.00 O ATOM 307 CB SER A 20 4.583 -16.166 5.225 1.00 0.00 C ATOM 308 OG SER A 20 5.402 -16.970 4.394 1.00 0.00 O ATOM 0 H SER A 20 3.500 -13.820 5.749 1.00 0.00 H new ATOM 0 HA SER A 20 3.751 -15.525 3.347 1.00 0.00 H new ATOM 0 HB2 SER A 20 5.200 -15.442 5.757 1.00 0.00 H new ATOM 0 HB3 SER A 20 4.102 -16.789 5.978 1.00 0.00 H new ATOM 0 HG SER A 20 6.075 -17.426 4.941 1.00 0.00 H new ATOM 314 N GLU A 21 1.129 -15.214 4.746 1.00 0.00 N ATOM 315 CA GLU A 21 -0.229 -15.678 4.987 1.00 0.00 C ATOM 316 C GLU A 21 -0.658 -16.685 3.930 1.00 0.00 C ATOM 317 O GLU A 21 -0.764 -16.361 2.748 1.00 0.00 O ATOM 318 CB GLU A 21 -1.198 -14.499 5.006 1.00 0.00 C ATOM 319 CG GLU A 21 -2.583 -14.842 4.488 1.00 0.00 C ATOM 320 CD GLU A 21 -3.638 -14.791 5.576 1.00 0.00 C ATOM 321 OE1 GLU A 21 -3.292 -14.438 6.723 1.00 0.00 O ATOM 322 OE2 GLU A 21 -4.812 -15.101 5.282 1.00 0.00 O ATOM 0 H GLU A 21 1.218 -14.202 4.650 1.00 0.00 H new ATOM 0 HA GLU A 21 -0.248 -16.171 5.959 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -1.283 -14.126 6.027 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -0.784 -13.690 4.404 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -2.852 -14.147 3.692 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -2.567 -15.839 4.049 1.00 0.00 H new ATOM 329 N ARG A 22 -0.907 -17.909 4.371 1.00 0.00 N ATOM 330 CA ARG A 22 -1.330 -18.977 3.477 1.00 0.00 C ATOM 331 C ARG A 22 -2.730 -18.705 2.935 1.00 0.00 C ATOM 332 O ARG A 22 -3.238 -19.450 2.098 1.00 0.00 O ATOM 333 CB ARG A 22 -1.304 -20.315 4.211 1.00 0.00 C ATOM 334 CG ARG A 22 -0.196 -21.243 3.743 1.00 0.00 C ATOM 335 CD ARG A 22 -0.758 -22.519 3.136 1.00 0.00 C ATOM 336 NE ARG A 22 0.289 -23.358 2.559 1.00 0.00 N ATOM 337 CZ ARG A 22 0.112 -24.125 1.487 1.00 0.00 C ATOM 338 NH1 ARG A 22 -1.068 -24.158 0.880 1.00 0.00 N ATOM 339 NH2 ARG A 22 1.114 -24.858 1.021 1.00 0.00 N ATOM 0 H ARG A 22 -0.823 -18.188 5.348 1.00 0.00 H new ATOM 0 HA ARG A 22 -0.637 -19.017 2.637 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -1.186 -20.132 5.279 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -2.264 -20.813 4.077 1.00 0.00 H new ATOM 0 HG2 ARG A 22 0.423 -20.730 3.007 1.00 0.00 H new ATOM 0 HG3 ARG A 22 0.451 -21.493 4.584 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -1.291 -23.081 3.903 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -1.485 -22.264 2.364 1.00 0.00 H new ATOM 0 HE ARG A 22 1.207 -23.356 3.003 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -1.840 -23.595 1.236 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -1.202 -24.747 0.058 1.00 0.00 H new ATOM 0 HH21 ARG A 22 2.022 -24.834 1.485 1.00 0.00 H new ATOM 0 HH22 ARG A 22 0.977 -25.446 0.199 1.00 0.00 H new ATOM 353 N ASN A 23 -3.344 -17.632 3.419 1.00 0.00 N ATOM 354 CA ASN A 23 -4.685 -17.257 2.986 1.00 0.00 C ATOM 355 C ASN A 23 -4.749 -15.767 2.666 1.00 0.00 C ATOM 356 O ASN A 23 -5.550 -15.032 3.240 1.00 0.00 O ATOM 357 CB ASN A 23 -5.709 -17.603 4.067 1.00 0.00 C ATOM 358 CG ASN A 23 -7.136 -17.372 3.607 1.00 0.00 C ATOM 359 OD1 ASN A 23 -7.631 -16.244 3.625 1.00 0.00 O ATOM 360 ND2 ASN A 23 -7.803 -18.441 3.190 1.00 0.00 N ATOM 0 H ASN A 23 -2.934 -17.006 4.112 1.00 0.00 H new ATOM 0 HA ASN A 23 -4.921 -17.818 2.082 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -5.588 -18.647 4.357 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -5.514 -17.001 4.954 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -8.766 -18.347 2.867 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -7.353 -19.356 3.193 1.00 0.00 H new ATOM 367 N CYS A 24 -3.892 -15.331 1.751 1.00 0.00 N ATOM 368 CA CYS A 24 -3.844 -13.927 1.360 1.00 0.00 C ATOM 369 C CYS A 24 -4.029 -13.768 -0.146 1.00 0.00 C ATOM 370 O CYS A 24 -3.195 -14.210 -0.935 1.00 0.00 O ATOM 371 CB CYS A 24 -2.513 -13.309 1.790 1.00 0.00 C ATOM 372 SG CYS A 24 -2.393 -11.513 1.503 1.00 0.00 S ATOM 0 H CYS A 24 -3.222 -15.928 1.266 1.00 0.00 H new ATOM 0 HA CYS A 24 -4.662 -13.408 1.860 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -2.360 -13.507 2.851 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -1.705 -13.806 1.253 1.00 0.00 H new ATOM 377 N LYS A 25 -5.124 -13.122 -0.537 1.00 0.00 N ATOM 378 CA LYS A 25 -5.414 -12.889 -1.947 1.00 0.00 C ATOM 379 C LYS A 25 -4.716 -11.620 -2.426 1.00 0.00 C ATOM 380 O LYS A 25 -5.207 -10.511 -2.217 1.00 0.00 O ATOM 381 CB LYS A 25 -6.923 -12.770 -2.169 1.00 0.00 C ATOM 382 CG LYS A 25 -7.656 -14.100 -2.096 1.00 0.00 C ATOM 383 CD LYS A 25 -8.675 -14.110 -0.969 1.00 0.00 C ATOM 384 CE LYS A 25 -9.745 -15.166 -1.194 1.00 0.00 C ATOM 385 NZ LYS A 25 -9.201 -16.369 -1.882 1.00 0.00 N ATOM 0 H LYS A 25 -5.825 -12.751 0.104 1.00 0.00 H new ATOM 0 HA LYS A 25 -5.041 -13.737 -2.521 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -7.339 -12.094 -1.422 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -7.104 -12.318 -3.144 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -8.158 -14.293 -3.044 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -6.937 -14.906 -1.946 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -8.170 -14.299 -0.022 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -9.142 -13.128 -0.891 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -10.174 -15.459 -0.235 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -10.554 -14.742 -1.789 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -9.835 -17.177 -1.721 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -9.130 -16.183 -2.903 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -8.258 -16.589 -1.503 1.00 0.00 H new ATOM 399 N PRO A 26 -3.550 -11.774 -3.070 1.00 0.00 N ATOM 400 CA PRO A 26 -2.767 -10.652 -3.579 1.00 0.00 C ATOM 401 C PRO A 26 -3.635 -9.536 -4.148 1.00 0.00 C ATOM 402 O PRO A 26 -4.093 -9.610 -5.287 1.00 0.00 O ATOM 403 CB PRO A 26 -1.929 -11.302 -4.674 1.00 0.00 C ATOM 404 CG PRO A 26 -1.696 -12.692 -4.187 1.00 0.00 C ATOM 405 CD PRO A 26 -2.900 -13.067 -3.355 1.00 0.00 C ATOM 0 HA PRO A 26 -2.182 -10.166 -2.798 1.00 0.00 H new ATOM 0 HB2 PRO A 26 -2.453 -11.298 -5.630 1.00 0.00 H new ATOM 0 HB3 PRO A 26 -0.989 -10.771 -4.823 1.00 0.00 H new ATOM 0 HG2 PRO A 26 -1.574 -13.380 -5.024 1.00 0.00 H new ATOM 0 HG3 PRO A 26 -0.783 -12.747 -3.594 1.00 0.00 H new ATOM 0 HD2 PRO A 26 -3.566 -13.739 -3.896 1.00 0.00 H new ATOM 0 HD3 PRO A 26 -2.608 -13.578 -2.438 1.00 0.00 H new ATOM 413 N MET A 27 -3.852 -8.496 -3.345 1.00 0.00 N ATOM 414 CA MET A 27 -4.662 -7.360 -3.769 1.00 0.00 C ATOM 415 C MET A 27 -3.775 -6.179 -4.146 1.00 0.00 C ATOM 416 O MET A 27 -3.225 -5.500 -3.278 1.00 0.00 O ATOM 417 CB MET A 27 -5.628 -6.952 -2.655 1.00 0.00 C ATOM 418 CG MET A 27 -7.090 -7.009 -3.067 1.00 0.00 C ATOM 419 SD MET A 27 -7.318 -7.663 -4.732 1.00 0.00 S ATOM 420 CE MET A 27 -9.033 -8.171 -4.664 1.00 0.00 C ATOM 0 H MET A 27 -3.478 -8.418 -2.399 1.00 0.00 H new ATOM 0 HA MET A 27 -5.237 -7.658 -4.646 1.00 0.00 H new ATOM 0 HB2 MET A 27 -5.475 -7.605 -1.796 1.00 0.00 H new ATOM 0 HB3 MET A 27 -5.389 -5.939 -2.331 1.00 0.00 H new ATOM 0 HG2 MET A 27 -7.639 -7.630 -2.359 1.00 0.00 H new ATOM 0 HG3 MET A 27 -7.518 -6.008 -3.012 1.00 0.00 H new ATOM 0 HE1 MET A 27 -9.088 -9.258 -4.605 1.00 0.00 H new ATOM 0 HE2 MET A 27 -9.507 -7.735 -3.784 1.00 0.00 H new ATOM 0 HE3 MET A 27 -9.549 -7.830 -5.561 1.00 0.00 H new ATOM 430 N ALA A 28 -3.635 -5.941 -5.447 1.00 0.00 N ATOM 431 CA ALA A 28 -2.812 -4.847 -5.939 1.00 0.00 C ATOM 432 C ALA A 28 -3.399 -3.496 -5.551 1.00 0.00 C ATOM 433 O ALA A 28 -4.382 -3.421 -4.815 1.00 0.00 O ATOM 434 CB ALA A 28 -2.663 -4.941 -7.451 1.00 0.00 C ATOM 0 H ALA A 28 -4.083 -6.493 -6.178 1.00 0.00 H new ATOM 0 HA ALA A 28 -1.828 -4.931 -5.477 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -2.045 -4.117 -7.808 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -2.191 -5.888 -7.712 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -3.646 -4.885 -7.918 1.00 0.00 H new ATOM 440 N TRP A 29 -2.788 -2.431 -6.057 1.00 0.00 N ATOM 441 CA TRP A 29 -3.238 -1.082 -5.781 1.00 0.00 C ATOM 442 C TRP A 29 -3.715 -0.941 -4.343 1.00 0.00 C ATOM 443 O TRP A 29 -4.915 -0.861 -4.078 1.00 0.00 O ATOM 444 CB TRP A 29 -4.352 -0.705 -6.749 1.00 0.00 C ATOM 445 CG TRP A 29 -3.955 -0.848 -8.185 1.00 0.00 C ATOM 446 CD1 TRP A 29 -4.608 -1.556 -9.154 1.00 0.00 C ATOM 447 CD2 TRP A 29 -2.807 -0.271 -8.814 1.00 0.00 C ATOM 448 NE1 TRP A 29 -3.938 -1.449 -10.347 1.00 0.00 N ATOM 449 CE2 TRP A 29 -2.828 -0.664 -10.164 1.00 0.00 C ATOM 450 CE3 TRP A 29 -1.766 0.544 -8.362 1.00 0.00 C ATOM 451 CZ2 TRP A 29 -1.846 -0.269 -11.068 1.00 0.00 C ATOM 452 CZ3 TRP A 29 -0.791 0.934 -9.260 1.00 0.00 C ATOM 453 CH2 TRP A 29 -0.838 0.529 -10.601 1.00 0.00 C ATOM 0 H TRP A 29 -1.972 -2.483 -6.666 1.00 0.00 H new ATOM 0 HA TRP A 29 -2.396 -0.404 -5.918 1.00 0.00 H new ATOM 0 HB2 TRP A 29 -5.222 -1.332 -6.555 1.00 0.00 H new ATOM 0 HB3 TRP A 29 -4.654 0.326 -6.563 1.00 0.00 H new ATOM 0 HD1 TRP A 29 -5.518 -2.118 -9.003 1.00 0.00 H new ATOM 0 HE1 TRP A 29 -4.220 -1.882 -11.226 1.00 0.00 H new ATOM 0 HE3 TRP A 29 -1.724 0.863 -7.331 1.00 0.00 H new ATOM 0 HZ2 TRP A 29 -1.879 -0.581 -12.101 1.00 0.00 H new ATOM 0 HZ3 TRP A 29 0.021 1.561 -8.923 1.00 0.00 H new ATOM 0 HH2 TRP A 29 -0.063 0.854 -11.279 1.00 0.00 H new ATOM 464 N THR A 30 -2.764 -0.903 -3.416 1.00 0.00 N ATOM 465 CA THR A 30 -3.087 -0.764 -2.001 1.00 0.00 C ATOM 466 C THR A 30 -1.985 -1.352 -1.124 1.00 0.00 C ATOM 467 O THR A 30 -1.318 -2.312 -1.508 1.00 0.00 O ATOM 468 CB THR A 30 -4.416 -1.451 -1.696 1.00 0.00 C ATOM 469 OG1 THR A 30 -4.565 -1.660 -0.303 1.00 0.00 O ATOM 470 CG2 THR A 30 -4.566 -2.791 -2.382 1.00 0.00 C ATOM 0 H THR A 30 -1.766 -0.966 -3.618 1.00 0.00 H new ATOM 0 HA THR A 30 -3.171 0.299 -1.777 1.00 0.00 H new ATOM 0 HB THR A 30 -5.184 -0.778 -2.077 1.00 0.00 H new ATOM 0 HG1 THR A 30 -4.314 -2.581 -0.082 1.00 0.00 H new ATOM 0 HG21 THR A 30 -5.532 -3.226 -2.124 1.00 0.00 H new ATOM 0 HG22 THR A 30 -4.506 -2.656 -3.462 1.00 0.00 H new ATOM 0 HG23 THR A 30 -3.768 -3.458 -2.055 1.00 0.00 H new ATOM 478 N TYR A 31 -1.803 -0.769 0.058 1.00 0.00 N ATOM 479 CA TYR A 31 -0.786 -1.236 0.993 1.00 0.00 C ATOM 480 C TYR A 31 -1.406 -1.566 2.346 1.00 0.00 C ATOM 481 O TYR A 31 -2.598 -1.345 2.564 1.00 0.00 O ATOM 482 CB TYR A 31 0.308 -0.178 1.161 1.00 0.00 C ATOM 483 CG TYR A 31 -0.158 1.071 1.874 1.00 0.00 C ATOM 484 CD1 TYR A 31 -0.119 1.155 3.260 1.00 0.00 C ATOM 485 CD2 TYR A 31 -0.633 2.165 1.164 1.00 0.00 C ATOM 486 CE1 TYR A 31 -0.542 2.295 3.917 1.00 0.00 C ATOM 487 CE2 TYR A 31 -1.056 3.309 1.813 1.00 0.00 C ATOM 488 CZ TYR A 31 -1.009 3.369 3.189 1.00 0.00 C ATOM 489 OH TYR A 31 -1.430 4.506 3.839 1.00 0.00 O ATOM 0 H TYR A 31 -2.347 0.027 0.390 1.00 0.00 H new ATOM 0 HA TYR A 31 -0.341 -2.144 0.586 1.00 0.00 H new ATOM 0 HB2 TYR A 31 1.140 -0.613 1.715 1.00 0.00 H new ATOM 0 HB3 TYR A 31 0.689 0.097 0.178 1.00 0.00 H new ATOM 0 HD1 TYR A 31 0.248 0.316 3.833 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -0.673 2.121 0.086 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -0.507 2.344 4.995 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -1.422 4.152 1.245 1.00 0.00 H new ATOM 0 HH TYR A 31 -1.727 5.168 3.181 1.00 0.00 H new ATOM 499 N CYS A 32 -0.594 -2.101 3.253 1.00 0.00 N ATOM 500 CA CYS A 32 -1.069 -2.466 4.585 1.00 0.00 C ATOM 501 C CYS A 32 -0.654 -1.423 5.619 1.00 0.00 C ATOM 502 O CYS A 32 0.042 -0.459 5.301 1.00 0.00 O ATOM 503 CB CYS A 32 -0.527 -3.838 4.985 1.00 0.00 C ATOM 504 SG CYS A 32 -1.327 -4.553 6.459 1.00 0.00 S ATOM 0 H CYS A 32 0.395 -2.291 3.091 1.00 0.00 H new ATOM 0 HA CYS A 32 -2.158 -2.507 4.554 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -0.652 -4.525 4.148 1.00 0.00 H new ATOM 0 HB3 CYS A 32 0.544 -3.754 5.171 1.00 0.00 H new ATOM 509 N GLU A 33 -1.087 -1.626 6.861 1.00 0.00 N ATOM 510 CA GLU A 33 -0.763 -0.706 7.945 1.00 0.00 C ATOM 511 C GLU A 33 0.591 -1.044 8.558 1.00 0.00 C ATOM 512 O GLU A 33 1.287 -0.167 9.073 1.00 0.00 O ATOM 513 CB GLU A 33 -1.849 -0.748 9.019 1.00 0.00 C ATOM 514 CG GLU A 33 -2.251 0.624 9.538 1.00 0.00 C ATOM 515 CD GLU A 33 -1.712 0.902 10.926 1.00 0.00 C ATOM 516 OE1 GLU A 33 -0.493 1.140 11.055 1.00 0.00 O ATOM 517 OE2 GLU A 33 -2.511 0.883 11.888 1.00 0.00 O ATOM 0 H GLU A 33 -1.663 -2.420 7.140 1.00 0.00 H new ATOM 0 HA GLU A 33 -0.712 0.301 7.531 1.00 0.00 H new ATOM 0 HB2 GLU A 33 -2.730 -1.245 8.613 1.00 0.00 H new ATOM 0 HB3 GLU A 33 -1.498 -1.354 9.854 1.00 0.00 H new ATOM 0 HG2 GLU A 33 -1.888 1.389 8.851 1.00 0.00 H new ATOM 0 HG3 GLU A 33 -3.338 0.699 9.553 1.00 0.00 H new ATOM 524 N ASN A 34 0.958 -2.320 8.504 1.00 0.00 N ATOM 525 CA ASN A 34 2.229 -2.773 9.057 1.00 0.00 C ATOM 526 C ASN A 34 3.202 -3.146 7.943 1.00 0.00 C ATOM 527 O ASN A 34 2.793 -3.585 6.870 1.00 0.00 O ATOM 528 CB ASN A 34 2.010 -3.971 9.983 1.00 0.00 C ATOM 529 CG ASN A 34 3.053 -4.050 11.081 1.00 0.00 C ATOM 530 OD1 ASN A 34 4.171 -4.514 10.860 1.00 0.00 O ATOM 531 ND2 ASN A 34 2.690 -3.594 12.275 1.00 0.00 N ATOM 0 H ASN A 34 0.394 -3.058 8.083 1.00 0.00 H new ATOM 0 HA ASN A 34 2.660 -1.954 9.633 1.00 0.00 H new ATOM 0 HB2 ASN A 34 1.019 -3.904 10.431 1.00 0.00 H new ATOM 0 HB3 ASN A 34 2.033 -4.889 9.396 1.00 0.00 H new ATOM 0 HD21 ASN A 34 3.349 -3.620 13.053 1.00 0.00 H new ATOM 0 HD22 ASN A 34 1.752 -3.217 12.414 1.00 0.00 H new ATOM 538 N ARG A 35 4.493 -2.969 8.210 1.00 0.00 N ATOM 539 CA ARG A 35 5.524 -3.286 7.233 1.00 0.00 C ATOM 540 C ARG A 35 5.810 -4.783 7.211 1.00 0.00 C ATOM 541 O ARG A 35 6.833 -5.224 6.685 1.00 0.00 O ATOM 542 CB ARG A 35 6.804 -2.513 7.553 1.00 0.00 C ATOM 543 CG ARG A 35 7.149 -1.453 6.522 1.00 0.00 C ATOM 544 CD ARG A 35 8.653 -1.266 6.397 1.00 0.00 C ATOM 545 NE ARG A 35 9.137 -0.159 7.218 1.00 0.00 N ATOM 546 CZ ARG A 35 9.427 1.045 6.736 1.00 0.00 C ATOM 547 NH1 ARG A 35 9.281 1.295 5.442 1.00 0.00 N ATOM 548 NH2 ARG A 35 9.864 2.000 7.546 1.00 0.00 N ATOM 0 H ARG A 35 4.848 -2.608 9.095 1.00 0.00 H new ATOM 0 HA ARG A 35 5.164 -2.991 6.247 1.00 0.00 H new ATOM 0 HB2 ARG A 35 6.697 -2.038 8.528 1.00 0.00 H new ATOM 0 HB3 ARG A 35 7.633 -3.216 7.630 1.00 0.00 H new ATOM 0 HG2 ARG A 35 6.735 -1.737 5.554 1.00 0.00 H new ATOM 0 HG3 ARG A 35 6.686 -0.507 6.802 1.00 0.00 H new ATOM 0 HD2 ARG A 35 9.158 -2.185 6.693 1.00 0.00 H new ATOM 0 HD3 ARG A 35 8.910 -1.083 5.354 1.00 0.00 H new ATOM 0 HE ARG A 35 9.259 -0.319 8.218 1.00 0.00 H new ATOM 0 HH11 ARG A 35 8.946 0.563 4.816 1.00 0.00 H new ATOM 0 HH12 ARG A 35 9.504 2.219 5.073 1.00 0.00 H new ATOM 0 HH21 ARG A 35 9.978 1.811 8.542 1.00 0.00 H new ATOM 0 HH22 ARG A 35 10.086 2.923 7.173 1.00 0.00 H new ATOM 562 N ASN A 36 4.898 -5.561 7.784 1.00 0.00 N ATOM 563 CA ASN A 36 5.048 -7.010 7.832 1.00 0.00 C ATOM 564 C ASN A 36 3.751 -7.694 7.415 1.00 0.00 C ATOM 565 O ASN A 36 3.674 -8.920 7.350 1.00 0.00 O ATOM 566 CB ASN A 36 5.442 -7.453 9.240 1.00 0.00 C ATOM 567 CG ASN A 36 6.199 -8.767 9.244 1.00 0.00 C ATOM 568 OD1 ASN A 36 6.269 -9.453 10.266 1.00 0.00 O ATOM 569 ND2 ASN A 36 6.773 -9.125 8.101 1.00 0.00 N ATOM 0 H ASN A 36 4.046 -5.211 8.222 1.00 0.00 H new ATOM 0 HA ASN A 36 5.835 -7.299 7.136 1.00 0.00 H new ATOM 0 HB2 ASN A 36 6.058 -6.681 9.701 1.00 0.00 H new ATOM 0 HB3 ASN A 36 4.545 -7.552 9.851 1.00 0.00 H new ATOM 0 HD21 ASN A 36 7.297 -9.998 8.045 1.00 0.00 H new ATOM 0 HD22 ASN A 36 6.690 -8.527 7.279 1.00 0.00 H new ATOM 576 N GLN A 37 2.734 -6.885 7.138 1.00 0.00 N ATOM 577 CA GLN A 37 1.435 -7.400 6.731 1.00 0.00 C ATOM 578 C GLN A 37 1.125 -7.015 5.286 1.00 0.00 C ATOM 579 O GLN A 37 1.469 -5.920 4.840 1.00 0.00 O ATOM 580 CB GLN A 37 0.349 -6.866 7.661 1.00 0.00 C ATOM 581 CG GLN A 37 -0.595 -7.940 8.174 1.00 0.00 C ATOM 582 CD GLN A 37 -1.767 -7.367 8.946 1.00 0.00 C ATOM 583 OE1 GLN A 37 -1.835 -6.164 9.192 1.00 0.00 O ATOM 584 NE2 GLN A 37 -2.700 -8.231 9.333 1.00 0.00 N ATOM 0 H GLN A 37 2.786 -5.868 7.189 1.00 0.00 H new ATOM 0 HA GLN A 37 1.460 -8.488 6.796 1.00 0.00 H new ATOM 0 HB2 GLN A 37 0.821 -6.373 8.511 1.00 0.00 H new ATOM 0 HB3 GLN A 37 -0.229 -6.108 7.133 1.00 0.00 H new ATOM 0 HG2 GLN A 37 -0.969 -8.522 7.332 1.00 0.00 H new ATOM 0 HG3 GLN A 37 -0.043 -8.627 8.816 1.00 0.00 H new ATOM 0 HE21 GLN A 37 -2.603 -9.221 9.107 1.00 0.00 H new ATOM 0 HE22 GLN A 37 -3.513 -7.904 9.856 1.00 0.00 H new ATOM 593 N LYS A 38 0.477 -7.922 4.564 1.00 0.00 N ATOM 594 CA LYS A 38 0.123 -7.678 3.170 1.00 0.00 C ATOM 595 C LYS A 38 -1.345 -7.289 3.038 1.00 0.00 C ATOM 596 O LYS A 38 -2.132 -7.465 3.969 1.00 0.00 O ATOM 597 CB LYS A 38 0.409 -8.919 2.328 1.00 0.00 C ATOM 598 CG LYS A 38 1.759 -9.556 2.620 1.00 0.00 C ATOM 599 CD LYS A 38 2.129 -10.582 1.561 1.00 0.00 C ATOM 600 CE LYS A 38 1.084 -11.679 1.461 1.00 0.00 C ATOM 601 NZ LYS A 38 1.246 -12.489 0.222 1.00 0.00 N ATOM 0 H LYS A 38 0.186 -8.832 4.920 1.00 0.00 H new ATOM 0 HA LYS A 38 0.732 -6.850 2.807 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -0.376 -9.655 2.503 1.00 0.00 H new ATOM 0 HB3 LYS A 38 0.364 -8.650 1.273 1.00 0.00 H new ATOM 0 HG2 LYS A 38 2.526 -8.783 2.663 1.00 0.00 H new ATOM 0 HG3 LYS A 38 1.733 -10.035 3.599 1.00 0.00 H new ATOM 0 HD2 LYS A 38 2.233 -10.088 0.595 1.00 0.00 H new ATOM 0 HD3 LYS A 38 3.097 -11.021 1.801 1.00 0.00 H new ATOM 0 HE2 LYS A 38 1.156 -12.330 2.332 1.00 0.00 H new ATOM 0 HE3 LYS A 38 0.089 -11.235 1.477 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 0.514 -13.227 0.191 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 1.152 -11.873 -0.610 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 2.186 -12.934 0.219 1.00 0.00 H new ATOM 615 N CYS A 39 -1.706 -6.768 1.870 1.00 0.00 N ATOM 616 CA CYS A 39 -3.078 -6.358 1.603 1.00 0.00 C ATOM 617 C CYS A 39 -3.719 -7.267 0.565 1.00 0.00 C ATOM 618 O CYS A 39 -3.359 -7.241 -0.613 1.00 0.00 O ATOM 619 CB CYS A 39 -3.120 -4.910 1.119 1.00 0.00 C ATOM 620 SG CYS A 39 -4.800 -4.289 0.782 1.00 0.00 S ATOM 0 H CYS A 39 -1.064 -6.620 1.091 1.00 0.00 H new ATOM 0 HA CYS A 39 -3.640 -6.437 2.533 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -2.652 -4.273 1.870 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -2.523 -4.824 0.211 1.00 0.00 H new ATOM 625 N CYS A 40 -4.661 -8.082 1.016 1.00 0.00 N ATOM 626 CA CYS A 40 -5.346 -9.014 0.143 1.00 0.00 C ATOM 627 C CYS A 40 -6.846 -8.738 0.115 1.00 0.00 C ATOM 628 O CYS A 40 -7.331 -7.816 0.773 1.00 0.00 O ATOM 629 CB CYS A 40 -5.084 -10.434 0.621 1.00 0.00 C ATOM 630 SG CYS A 40 -3.596 -11.198 -0.101 1.00 0.00 S ATOM 0 H CYS A 40 -4.967 -8.114 1.988 1.00 0.00 H new ATOM 0 HA CYS A 40 -4.964 -8.890 -0.870 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -4.986 -10.428 1.707 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -5.949 -11.052 0.382 1.00 0.00 H new ATOM 635 N GLU A 41 -7.576 -9.544 -0.649 1.00 0.00 N ATOM 636 CA GLU A 41 -9.024 -9.389 -0.761 1.00 0.00 C ATOM 637 C GLU A 41 -9.670 -9.313 0.618 1.00 0.00 C ATOM 638 O GLU A 41 -9.810 -8.232 1.192 1.00 0.00 O ATOM 639 CB GLU A 41 -9.623 -10.550 -1.554 1.00 0.00 C ATOM 640 CG GLU A 41 -10.658 -10.116 -2.579 1.00 0.00 C ATOM 641 CD GLU A 41 -12.069 -10.505 -2.185 1.00 0.00 C ATOM 642 OE1 GLU A 41 -12.227 -11.513 -1.465 1.00 0.00 O ATOM 643 OE2 GLU A 41 -13.017 -9.803 -2.596 1.00 0.00 O ATOM 0 H GLU A 41 -7.190 -10.311 -1.200 1.00 0.00 H new ATOM 0 HA GLU A 41 -9.225 -8.457 -1.289 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -8.821 -11.083 -2.064 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -10.083 -11.254 -0.860 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -10.606 -9.035 -2.707 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -10.418 -10.563 -3.544 1.00 0.00 H new ATOM 650 N TYR A 42 -10.064 -10.468 1.147 1.00 0.00 N ATOM 651 CA TYR A 42 -10.695 -10.530 2.459 1.00 0.00 C ATOM 652 C TYR A 42 -10.096 -11.656 3.299 1.00 0.00 C ATOM 653 O TYR A 42 -9.075 -11.407 3.975 1.00 0.00 O ATOM 654 CB TYR A 42 -12.203 -10.735 2.314 1.00 0.00 C ATOM 655 CG TYR A 42 -12.856 -11.329 3.543 1.00 0.00 C ATOM 656 CD1 TYR A 42 -12.560 -10.850 4.812 1.00 0.00 C ATOM 657 CD2 TYR A 42 -13.770 -12.371 3.430 1.00 0.00 C ATOM 658 CE1 TYR A 42 -13.155 -11.391 5.935 1.00 0.00 C ATOM 659 CE2 TYR A 42 -14.368 -12.917 4.550 1.00 0.00 C ATOM 660 CZ TYR A 42 -14.058 -12.424 5.799 1.00 0.00 C ATOM 661 OH TYR A 42 -14.653 -12.966 6.916 1.00 0.00 O ATOM 662 OXT TYR A 42 -10.652 -12.772 3.272 1.00 0.00 O ATOM 0 H TYR A 42 -9.957 -11.372 0.687 1.00 0.00 H new ATOM 0 HA TYR A 42 -10.511 -9.584 2.967 1.00 0.00 H new ATOM 0 HB2 TYR A 42 -12.672 -9.776 2.092 1.00 0.00 H new ATOM 0 HB3 TYR A 42 -12.392 -11.387 1.462 1.00 0.00 H new ATOM 0 HD1 TYR A 42 -11.853 -10.041 4.923 1.00 0.00 H new ATOM 0 HD2 TYR A 42 -14.016 -12.759 2.453 1.00 0.00 H new ATOM 0 HE1 TYR A 42 -12.914 -11.007 6.915 1.00 0.00 H new ATOM 0 HE2 TYR A 42 -15.075 -13.727 4.447 1.00 0.00 H new ATOM 0 HH TYR A 42 -15.264 -13.683 6.646 1.00 0.00 H new