USER MOD reduce.3.24.130724 H: found=0, std=0, add=263, rem=0, adj=9 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 X(o=0,f=0) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 12 HIS : no HD1:sc= -0.122 X(o=-0.12,f=-0.28) 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= -0.232 K(o=-0.23,f=-2.1) USER MOD Single : A 25 LYS NZ :NH3+ 137:sc= -0.119 (180deg=-0.657) USER MOD Single : A 27 MET CE :methyl -106:sc= -0.0783 (180deg=-2.52!) USER MOD Single : A 30 THR OG1 : rot -117:sc= 0.106 USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 ASN : amide:sc= -0.871 K(o=-0.87,f=-2.3!) USER MOD Single : A 36 ASN :FLIP amide:sc= -0.226 F(o=-1.6,f=-0.23) USER MOD Single : A 37 GLN : amide:sc= -2.5 K(o=-2.5,f=-4.6!) 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 -5.357 5.332 -4.219 1.00 0.00 N ATOM 112 CA GLN A 7 -6.324 5.428 -3.133 1.00 0.00 C ATOM 113 C GLN A 7 -5.949 4.493 -1.988 1.00 0.00 C ATOM 114 O GLN A 7 -4.928 3.808 -2.042 1.00 0.00 O ATOM 115 CB GLN A 7 -7.727 5.093 -3.642 1.00 0.00 C ATOM 116 CG GLN A 7 -8.132 5.885 -4.875 1.00 0.00 C ATOM 117 CD GLN A 7 -8.924 7.131 -4.533 1.00 0.00 C ATOM 118 OE1 GLN A 7 -8.418 8.249 -4.630 1.00 0.00 O ATOM 119 NE2 GLN A 7 -10.176 6.944 -4.130 1.00 0.00 N ATOM 0 HA GLN A 7 -6.315 6.452 -2.760 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -7.777 4.029 -3.872 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -8.448 5.281 -2.846 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -7.238 6.168 -5.430 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -8.727 5.250 -5.531 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -10.555 5.999 -4.064 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -10.758 7.745 -3.886 1.00 0.00 H new ATOM 128 N ALA A 8 -6.781 4.471 -0.953 1.00 0.00 N ATOM 129 CA ALA A 8 -6.536 3.621 0.205 1.00 0.00 C ATOM 130 C ALA A 8 -7.184 2.252 0.024 1.00 0.00 C ATOM 131 O ALA A 8 -8.309 2.144 -0.463 1.00 0.00 O ATOM 132 CB ALA A 8 -7.054 4.290 1.470 1.00 0.00 C ATOM 0 H ALA A 8 -7.631 5.032 -0.893 1.00 0.00 H new ATOM 0 HA ALA A 8 -5.460 3.476 0.300 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -6.864 3.644 2.327 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -6.543 5.242 1.613 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -8.126 4.464 1.377 1.00 0.00 H new ATOM 138 N CYS A 9 -6.463 1.206 0.420 1.00 0.00 N ATOM 139 CA CYS A 9 -6.965 -0.161 0.303 1.00 0.00 C ATOM 140 C CYS A 9 -8.347 -0.295 0.935 1.00 0.00 C ATOM 141 O CYS A 9 -9.143 -1.144 0.536 1.00 0.00 O ATOM 142 CB CYS A 9 -5.997 -1.138 0.969 1.00 0.00 C ATOM 143 SG CYS A 9 -6.199 -2.867 0.430 1.00 0.00 S ATOM 0 H CYS A 9 -5.530 1.279 0.825 1.00 0.00 H new ATOM 0 HA CYS A 9 -7.046 -0.399 -0.758 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -4.975 -0.820 0.760 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -6.132 -1.087 2.049 1.00 0.00 H new ATOM 148 N TRP A 10 -8.624 0.550 1.920 1.00 0.00 N ATOM 149 CA TRP A 10 -9.915 0.526 2.604 1.00 0.00 C ATOM 150 C TRP A 10 -10.924 1.409 1.875 1.00 0.00 C ATOM 151 O TRP A 10 -12.123 1.133 1.879 1.00 0.00 O ATOM 152 CB TRP A 10 -9.786 0.986 4.066 1.00 0.00 C ATOM 153 CG TRP A 10 -8.464 1.599 4.409 1.00 0.00 C ATOM 154 CD1 TRP A 10 -7.262 0.968 4.554 1.00 0.00 C ATOM 155 CD2 TRP A 10 -8.226 2.978 4.650 1.00 0.00 C ATOM 156 NE1 TRP A 10 -6.287 1.886 4.871 1.00 0.00 N ATOM 157 CE2 TRP A 10 -6.860 3.131 4.935 1.00 0.00 C ATOM 158 CE3 TRP A 10 -9.049 4.095 4.647 1.00 0.00 C ATOM 159 CZ2 TRP A 10 -6.296 4.374 5.216 1.00 0.00 C ATOM 160 CZ3 TRP A 10 -8.497 5.330 4.925 1.00 0.00 C ATOM 161 CH2 TRP A 10 -7.129 5.462 5.207 1.00 0.00 C ATOM 0 H TRP A 10 -7.976 1.259 2.264 1.00 0.00 H new ATOM 0 HA TRP A 10 -10.268 -0.505 2.599 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -10.573 1.710 4.277 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -9.956 0.130 4.719 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -7.100 -0.093 4.437 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -5.302 1.676 5.032 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -10.103 4.000 4.431 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -5.243 4.476 5.433 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -9.127 6.207 4.925 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -6.725 6.440 5.421 1.00 0.00 H new ATOM 172 N SER A 11 -10.427 2.472 1.251 1.00 0.00 N ATOM 173 CA SER A 11 -11.281 3.399 0.518 1.00 0.00 C ATOM 174 C SER A 11 -12.059 2.676 -0.578 1.00 0.00 C ATOM 175 O SER A 11 -13.175 3.066 -0.922 1.00 0.00 O ATOM 176 CB SER A 11 -10.443 4.522 -0.093 1.00 0.00 C ATOM 177 OG SER A 11 -11.132 5.760 -0.042 1.00 0.00 O ATOM 0 H SER A 11 -9.436 2.713 1.238 1.00 0.00 H new ATOM 0 HA SER A 11 -11.995 3.828 1.221 1.00 0.00 H new ATOM 0 HB2 SER A 11 -9.497 4.607 0.442 1.00 0.00 H new ATOM 0 HB3 SER A 11 -10.203 4.279 -1.128 1.00 0.00 H new ATOM 0 HG SER A 11 -10.574 6.462 -0.437 1.00 0.00 H new ATOM 183 N HIS A 12 -11.461 1.623 -1.125 1.00 0.00 N ATOM 184 CA HIS A 12 -12.097 0.846 -2.185 1.00 0.00 C ATOM 185 C HIS A 12 -12.561 -0.519 -1.676 1.00 0.00 C ATOM 186 O HIS A 12 -12.969 -1.374 -2.462 1.00 0.00 O ATOM 187 CB HIS A 12 -11.132 0.668 -3.359 1.00 0.00 C ATOM 188 CG HIS A 12 -11.705 1.097 -4.675 1.00 0.00 C ATOM 189 ND1 HIS A 12 -13.036 0.945 -5.003 1.00 0.00 N ATOM 190 CD2 HIS A 12 -11.119 1.679 -5.748 1.00 0.00 C ATOM 191 CE1 HIS A 12 -13.243 1.413 -6.220 1.00 0.00 C ATOM 192 NE2 HIS A 12 -12.097 1.865 -6.694 1.00 0.00 N ATOM 0 H HIS A 12 -10.537 1.287 -0.853 1.00 0.00 H new ATOM 0 HA HIS A 12 -12.976 1.396 -2.521 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -10.225 1.240 -3.163 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -10.840 -0.380 -3.423 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -10.077 1.947 -5.842 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -14.190 1.424 -6.740 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -11.960 2.284 -7.614 1.00 0.00 H new ATOM 201 N SER A 13 -12.498 -0.719 -0.362 1.00 0.00 N ATOM 202 CA SER A 13 -12.915 -1.982 0.241 1.00 0.00 C ATOM 203 C SER A 13 -12.139 -3.155 -0.349 1.00 0.00 C ATOM 204 O SER A 13 -12.629 -3.854 -1.236 1.00 0.00 O ATOM 205 CB SER A 13 -14.417 -2.195 0.037 1.00 0.00 C ATOM 206 OG SER A 13 -15.158 -1.686 1.133 1.00 0.00 O ATOM 0 H SER A 13 -12.163 -0.024 0.305 1.00 0.00 H new ATOM 0 HA SER A 13 -12.701 -1.932 1.309 1.00 0.00 H new ATOM 0 HB2 SER A 13 -14.736 -1.702 -0.882 1.00 0.00 H new ATOM 0 HB3 SER A 13 -14.624 -3.258 -0.083 1.00 0.00 H new ATOM 0 HG SER A 13 -16.114 -1.833 0.978 1.00 0.00 H new ATOM 212 N GLY A 14 -10.927 -3.368 0.153 1.00 0.00 N ATOM 213 CA GLY A 14 -10.102 -4.458 -0.331 1.00 0.00 C ATOM 214 C GLY A 14 -9.486 -5.257 0.799 1.00 0.00 C ATOM 215 O GLY A 14 -9.920 -5.158 1.947 1.00 0.00 O ATOM 0 H GLY A 14 -10.501 -2.803 0.888 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -10.705 -5.119 -0.954 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -9.310 -4.058 -0.964 1.00 0.00 H new ATOM 219 N VAL A 15 -8.473 -6.052 0.475 1.00 0.00 N ATOM 220 CA VAL A 15 -7.798 -6.872 1.475 1.00 0.00 C ATOM 221 C VAL A 15 -6.293 -6.894 1.241 1.00 0.00 C ATOM 222 O VAL A 15 -5.833 -7.162 0.134 1.00 0.00 O ATOM 223 CB VAL A 15 -8.324 -8.319 1.468 1.00 0.00 C ATOM 224 CG1 VAL A 15 -7.832 -9.074 2.694 1.00 0.00 C ATOM 225 CG2 VAL A 15 -9.843 -8.338 1.395 1.00 0.00 C ATOM 0 H VAL A 15 -8.101 -6.147 -0.470 1.00 0.00 H new ATOM 0 HA VAL A 15 -8.009 -6.421 2.445 1.00 0.00 H new ATOM 0 HB VAL A 15 -7.936 -8.820 0.581 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -8.214 -10.094 2.671 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -6.742 -9.095 2.695 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -8.186 -8.574 3.596 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -10.194 -9.370 1.391 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -10.255 -7.818 2.259 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -10.170 -7.840 0.482 1.00 0.00 H new ATOM 235 N CYS A 16 -5.529 -6.621 2.292 1.00 0.00 N ATOM 236 CA CYS A 16 -4.077 -6.620 2.196 1.00 0.00 C ATOM 237 C CYS A 16 -3.511 -7.943 2.689 1.00 0.00 C ATOM 238 O CYS A 16 -3.414 -8.184 3.893 1.00 0.00 O ATOM 239 CB CYS A 16 -3.485 -5.462 2.996 1.00 0.00 C ATOM 240 SG CYS A 16 -3.463 -3.876 2.098 1.00 0.00 S ATOM 0 H CYS A 16 -5.892 -6.398 3.219 1.00 0.00 H new ATOM 0 HA CYS A 16 -3.804 -6.492 1.149 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -4.057 -5.339 3.916 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -2.466 -5.718 3.286 1.00 0.00 H new ATOM 245 N ARG A 17 -3.151 -8.801 1.746 1.00 0.00 N ATOM 246 CA ARG A 17 -2.603 -10.114 2.069 1.00 0.00 C ATOM 247 C ARG A 17 -1.097 -10.155 1.836 1.00 0.00 C ATOM 248 O ARG A 17 -0.552 -9.346 1.087 1.00 0.00 O ATOM 249 CB ARG A 17 -3.289 -11.194 1.231 1.00 0.00 C ATOM 250 CG ARG A 17 -4.798 -11.025 1.136 1.00 0.00 C ATOM 251 CD ARG A 17 -5.540 -12.237 1.681 1.00 0.00 C ATOM 252 NE ARG A 17 -6.302 -11.916 2.885 1.00 0.00 N ATOM 253 CZ ARG A 17 -5.763 -11.799 4.096 1.00 0.00 C ATOM 254 NH1 ARG A 17 -4.459 -11.980 4.270 1.00 0.00 N ATOM 255 NH2 ARG A 17 -6.528 -11.502 5.137 1.00 0.00 N ATOM 0 H ARG A 17 -3.228 -8.612 0.747 1.00 0.00 H new ATOM 0 HA ARG A 17 -2.791 -10.305 3.126 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -2.867 -11.185 0.226 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -3.068 -12.171 1.661 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -5.099 -10.136 1.690 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -5.081 -10.864 0.096 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -6.215 -12.623 0.917 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -4.826 -13.029 1.905 1.00 0.00 H new ATOM 0 HE ARG A 17 -7.308 -11.773 2.792 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -3.865 -12.210 3.473 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -4.051 -11.889 5.200 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -7.530 -11.363 5.010 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -6.114 -11.412 6.065 1.00 0.00 H new ATOM 269 N ASP A 18 -0.430 -11.107 2.481 1.00 0.00 N ATOM 270 CA ASP A 18 1.010 -11.261 2.346 1.00 0.00 C ATOM 271 C ASP A 18 1.405 -11.413 0.884 1.00 0.00 C ATOM 272 O ASP A 18 0.738 -12.102 0.114 1.00 0.00 O ATOM 273 CB ASP A 18 1.493 -12.470 3.148 1.00 0.00 C ATOM 274 CG ASP A 18 0.712 -13.728 2.825 1.00 0.00 C ATOM 275 OD1 ASP A 18 -0.430 -13.859 3.313 1.00 0.00 O ATOM 276 OD2 ASP A 18 1.242 -14.582 2.083 1.00 0.00 O ATOM 0 H ASP A 18 -0.868 -11.785 3.104 1.00 0.00 H new ATOM 0 HA ASP A 18 1.485 -10.362 2.739 1.00 0.00 H new ATOM 0 HB2 ASP A 18 2.550 -12.639 2.943 1.00 0.00 H new ATOM 0 HB3 ASP A 18 1.405 -12.255 4.213 1.00 0.00 H new ATOM 281 N LYS A 19 2.494 -10.762 0.513 1.00 0.00 N ATOM 282 CA LYS A 19 2.992 -10.814 -0.857 1.00 0.00 C ATOM 283 C LYS A 19 3.333 -12.244 -1.273 1.00 0.00 C ATOM 284 O LYS A 19 3.439 -12.542 -2.462 1.00 0.00 O ATOM 285 CB LYS A 19 4.226 -9.924 -1.005 1.00 0.00 C ATOM 286 CG LYS A 19 5.360 -10.294 -0.063 1.00 0.00 C ATOM 287 CD LYS A 19 6.717 -9.987 -0.675 1.00 0.00 C ATOM 288 CE LYS A 19 7.760 -11.016 -0.266 1.00 0.00 C ATOM 289 NZ LYS A 19 7.979 -12.036 -1.328 1.00 0.00 N ATOM 0 H LYS A 19 3.055 -10.188 1.142 1.00 0.00 H new ATOM 0 HA LYS A 19 2.201 -10.449 -1.512 1.00 0.00 H new ATOM 0 HB2 LYS A 19 4.585 -9.983 -2.033 1.00 0.00 H new ATOM 0 HB3 LYS A 19 3.940 -8.888 -0.826 1.00 0.00 H new ATOM 0 HG2 LYS A 19 5.250 -9.746 0.873 1.00 0.00 H new ATOM 0 HG3 LYS A 19 5.301 -11.355 0.180 1.00 0.00 H new ATOM 0 HD2 LYS A 19 6.631 -9.967 -1.761 1.00 0.00 H new ATOM 0 HD3 LYS A 19 7.042 -8.995 -0.363 1.00 0.00 H new ATOM 0 HE2 LYS A 19 8.701 -10.512 -0.047 1.00 0.00 H new ATOM 0 HE3 LYS A 19 7.442 -11.510 0.652 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 8.696 -12.719 -1.011 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 7.087 -12.535 -1.519 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 8.307 -11.568 -2.197 1.00 0.00 H new ATOM 303 N SER A 20 3.511 -13.123 -0.290 1.00 0.00 N ATOM 304 CA SER A 20 3.850 -14.515 -0.566 1.00 0.00 C ATOM 305 C SER A 20 2.601 -15.391 -0.658 1.00 0.00 C ATOM 306 O SER A 20 2.692 -16.617 -0.587 1.00 0.00 O ATOM 307 CB SER A 20 4.785 -15.052 0.519 1.00 0.00 C ATOM 308 OG SER A 20 5.950 -15.624 -0.050 1.00 0.00 O ATOM 0 H SER A 20 3.426 -12.897 0.701 1.00 0.00 H new ATOM 0 HA SER A 20 4.355 -14.549 -1.531 1.00 0.00 H new ATOM 0 HB2 SER A 20 5.065 -14.244 1.195 1.00 0.00 H new ATOM 0 HB3 SER A 20 4.263 -15.800 1.116 1.00 0.00 H new ATOM 0 HG SER A 20 6.532 -15.958 0.664 1.00 0.00 H new ATOM 314 N GLU A 21 1.437 -14.766 -0.824 1.00 0.00 N ATOM 315 CA GLU A 21 0.192 -15.500 -0.930 1.00 0.00 C ATOM 316 C GLU A 21 -0.109 -15.838 -2.379 1.00 0.00 C ATOM 317 O GLU A 21 0.374 -15.187 -3.305 1.00 0.00 O ATOM 318 CB GLU A 21 -0.963 -14.695 -0.333 1.00 0.00 C ATOM 319 CG GLU A 21 -1.823 -15.496 0.630 1.00 0.00 C ATOM 320 CD GLU A 21 -3.275 -15.567 0.196 1.00 0.00 C ATOM 321 OE1 GLU A 21 -4.019 -14.598 0.449 1.00 0.00 O ATOM 322 OE2 GLU A 21 -3.666 -16.594 -0.398 1.00 0.00 O ATOM 0 H GLU A 21 1.337 -13.753 -0.887 1.00 0.00 H new ATOM 0 HA GLU A 21 0.300 -16.428 -0.368 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -0.560 -13.827 0.188 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -1.590 -14.319 -1.141 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -1.423 -16.506 0.714 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -1.766 -15.047 1.622 1.00 0.00 H new ATOM 329 N ARG A 22 -0.911 -16.867 -2.552 1.00 0.00 N ATOM 330 CA ARG A 22 -1.304 -17.334 -3.868 1.00 0.00 C ATOM 331 C ARG A 22 -2.706 -16.848 -4.233 1.00 0.00 C ATOM 332 O ARG A 22 -3.138 -16.983 -5.378 1.00 0.00 O ATOM 333 CB ARG A 22 -1.254 -18.858 -3.898 1.00 0.00 C ATOM 334 CG ARG A 22 -0.028 -19.411 -4.603 1.00 0.00 C ATOM 335 CD ARG A 22 -0.406 -20.256 -5.810 1.00 0.00 C ATOM 336 NE ARG A 22 -1.034 -19.460 -6.862 1.00 0.00 N ATOM 337 CZ ARG A 22 -1.765 -19.975 -7.846 1.00 0.00 C ATOM 338 NH1 ARG A 22 -1.964 -21.287 -7.917 1.00 0.00 N ATOM 339 NH2 ARG A 22 -2.300 -19.179 -8.761 1.00 0.00 N ATOM 0 H ARG A 22 -1.311 -17.406 -1.784 1.00 0.00 H new ATOM 0 HA ARG A 22 -0.609 -16.927 -4.603 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -1.276 -19.234 -2.875 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -2.149 -19.233 -4.395 1.00 0.00 H new ATOM 0 HG2 ARG A 22 0.611 -18.587 -4.921 1.00 0.00 H new ATOM 0 HG3 ARG A 22 0.553 -20.014 -3.904 1.00 0.00 H new ATOM 0 HD2 ARG A 22 0.486 -20.741 -6.206 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -1.088 -21.048 -5.499 1.00 0.00 H new ATOM 0 HE ARG A 22 -0.904 -18.449 -6.840 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -1.555 -21.904 -7.215 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -2.526 -21.677 -8.674 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -2.151 -18.171 -8.710 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -2.861 -19.574 -9.516 1.00 0.00 H new ATOM 353 N ASN A 23 -3.413 -16.286 -3.258 1.00 0.00 N ATOM 354 CA ASN A 23 -4.765 -15.787 -3.484 1.00 0.00 C ATOM 355 C ASN A 23 -4.853 -14.291 -3.201 1.00 0.00 C ATOM 356 O ASN A 23 -5.487 -13.867 -2.235 1.00 0.00 O ATOM 357 CB ASN A 23 -5.763 -16.547 -2.608 1.00 0.00 C ATOM 358 CG ASN A 23 -7.100 -16.747 -3.294 1.00 0.00 C ATOM 359 OD1 ASN A 23 -7.515 -15.935 -4.121 1.00 0.00 O ATOM 360 ND2 ASN A 23 -7.783 -17.834 -2.953 1.00 0.00 N ATOM 0 H ASN A 23 -3.073 -16.165 -2.304 1.00 0.00 H new ATOM 0 HA ASN A 23 -5.014 -15.950 -4.533 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -5.344 -17.518 -2.344 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -5.914 -16.001 -1.677 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -8.689 -18.022 -3.381 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -7.401 -18.481 -2.263 1.00 0.00 H new ATOM 367 N CYS A 24 -4.211 -13.496 -4.050 1.00 0.00 N ATOM 368 CA CYS A 24 -4.218 -12.046 -3.890 1.00 0.00 C ATOM 369 C CYS A 24 -4.099 -11.349 -5.243 1.00 0.00 C ATOM 370 O CYS A 24 -3.015 -11.271 -5.818 1.00 0.00 O ATOM 371 CB CYS A 24 -3.074 -11.609 -2.973 1.00 0.00 C ATOM 372 SG CYS A 24 -3.019 -9.817 -2.645 1.00 0.00 S ATOM 0 H CYS A 24 -3.680 -13.830 -4.854 1.00 0.00 H new ATOM 0 HA CYS A 24 -5.167 -11.758 -3.437 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -3.162 -12.138 -2.024 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -2.128 -11.914 -3.421 1.00 0.00 H new ATOM 377 N LYS A 25 -5.221 -10.839 -5.741 1.00 0.00 N ATOM 378 CA LYS A 25 -5.244 -10.142 -7.023 1.00 0.00 C ATOM 379 C LYS A 25 -5.096 -8.634 -6.816 1.00 0.00 C ATOM 380 O LYS A 25 -6.077 -7.941 -6.544 1.00 0.00 O ATOM 381 CB LYS A 25 -6.549 -10.443 -7.766 1.00 0.00 C ATOM 382 CG LYS A 25 -6.369 -11.369 -8.959 1.00 0.00 C ATOM 383 CD LYS A 25 -7.496 -11.204 -9.965 1.00 0.00 C ATOM 384 CE LYS A 25 -7.448 -12.283 -11.035 1.00 0.00 C ATOM 385 NZ LYS A 25 -7.532 -13.649 -10.451 1.00 0.00 N ATOM 0 H LYS A 25 -6.127 -10.895 -5.276 1.00 0.00 H new ATOM 0 HA LYS A 25 -4.405 -10.496 -7.623 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -7.258 -10.893 -7.071 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -6.988 -9.505 -8.107 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -5.415 -11.160 -9.442 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -6.334 -12.403 -8.617 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -8.455 -11.244 -9.449 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -7.427 -10.222 -10.433 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -8.270 -12.137 -11.735 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -6.524 -12.188 -11.605 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -8.177 -14.232 -11.022 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -6.587 -14.083 -10.446 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -7.891 -13.589 -9.477 1.00 0.00 H new ATOM 399 N PRO A 26 -3.863 -8.104 -6.931 1.00 0.00 N ATOM 400 CA PRO A 26 -3.599 -6.672 -6.743 1.00 0.00 C ATOM 401 C PRO A 26 -4.403 -5.799 -7.699 1.00 0.00 C ATOM 402 O PRO A 26 -4.412 -6.029 -8.909 1.00 0.00 O ATOM 403 CB PRO A 26 -2.097 -6.532 -7.025 1.00 0.00 C ATOM 404 CG PRO A 26 -1.718 -7.775 -7.756 1.00 0.00 C ATOM 405 CD PRO A 26 -2.632 -8.847 -7.242 1.00 0.00 C ATOM 0 HA PRO A 26 -3.887 -6.341 -5.745 1.00 0.00 H new ATOM 0 HB2 PRO A 26 -1.890 -5.645 -7.623 1.00 0.00 H new ATOM 0 HB3 PRO A 26 -1.530 -6.431 -6.099 1.00 0.00 H new ATOM 0 HG2 PRO A 26 -1.833 -7.646 -8.832 1.00 0.00 H new ATOM 0 HG3 PRO A 26 -0.674 -8.032 -7.576 1.00 0.00 H new ATOM 0 HD2 PRO A 26 -2.805 -9.623 -7.988 1.00 0.00 H new ATOM 0 HD3 PRO A 26 -2.223 -9.339 -6.360 1.00 0.00 H new ATOM 413 N MET A 27 -5.072 -4.793 -7.147 1.00 0.00 N ATOM 414 CA MET A 27 -5.876 -3.878 -7.948 1.00 0.00 C ATOM 415 C MET A 27 -5.117 -2.580 -8.205 1.00 0.00 C ATOM 416 O MET A 27 -4.093 -2.314 -7.576 1.00 0.00 O ATOM 417 CB MET A 27 -7.201 -3.578 -7.243 1.00 0.00 C ATOM 418 CG MET A 27 -8.313 -4.551 -7.600 1.00 0.00 C ATOM 419 SD MET A 27 -9.572 -3.813 -8.659 1.00 0.00 S ATOM 420 CE MET A 27 -10.858 -3.464 -7.463 1.00 0.00 C ATOM 0 H MET A 27 -5.073 -4.590 -6.147 1.00 0.00 H new ATOM 0 HA MET A 27 -6.085 -4.355 -8.906 1.00 0.00 H new ATOM 0 HB2 MET A 27 -7.043 -3.600 -6.165 1.00 0.00 H new ATOM 0 HB3 MET A 27 -7.518 -2.567 -7.498 1.00 0.00 H new ATOM 0 HG2 MET A 27 -7.884 -5.418 -8.103 1.00 0.00 H new ATOM 0 HG3 MET A 27 -8.781 -4.913 -6.685 1.00 0.00 H new ATOM 0 HE1 MET A 27 -11.672 -4.179 -7.584 1.00 0.00 H new ATOM 0 HE2 MET A 27 -10.450 -3.546 -6.456 1.00 0.00 H new ATOM 0 HE3 MET A 27 -11.236 -2.454 -7.620 1.00 0.00 H new ATOM 430 N ALA A 28 -5.623 -1.775 -9.133 1.00 0.00 N ATOM 431 CA ALA A 28 -4.991 -0.510 -9.472 1.00 0.00 C ATOM 432 C ALA A 28 -5.532 0.623 -8.608 1.00 0.00 C ATOM 433 O ALA A 28 -6.453 0.429 -7.814 1.00 0.00 O ATOM 434 CB ALA A 28 -5.195 -0.196 -10.947 1.00 0.00 C ATOM 0 H ALA A 28 -6.470 -1.978 -9.663 1.00 0.00 H new ATOM 0 HA ALA A 28 -3.923 -0.602 -9.276 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -4.717 0.754 -11.186 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -4.753 -0.988 -11.552 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -6.262 -0.129 -11.161 1.00 0.00 H new ATOM 440 N TRP A 29 -4.953 1.808 -8.778 1.00 0.00 N ATOM 441 CA TRP A 29 -5.361 2.994 -8.032 1.00 0.00 C ATOM 442 C TRP A 29 -5.639 2.674 -6.564 1.00 0.00 C ATOM 443 O TRP A 29 -6.712 2.979 -6.043 1.00 0.00 O ATOM 444 CB TRP A 29 -6.597 3.624 -8.676 1.00 0.00 C ATOM 445 CG TRP A 29 -6.636 3.483 -10.168 1.00 0.00 C ATOM 446 CD1 TRP A 29 -7.397 2.609 -10.890 1.00 0.00 C ATOM 447 CD2 TRP A 29 -5.880 4.239 -11.120 1.00 0.00 C ATOM 448 NE1 TRP A 29 -7.160 2.776 -12.234 1.00 0.00 N ATOM 449 CE2 TRP A 29 -6.233 3.771 -12.400 1.00 0.00 C ATOM 450 CE3 TRP A 29 -4.938 5.267 -11.015 1.00 0.00 C ATOM 451 CZ2 TRP A 29 -5.677 4.296 -13.565 1.00 0.00 C ATOM 452 CZ3 TRP A 29 -4.388 5.788 -12.171 1.00 0.00 C ATOM 453 CH2 TRP A 29 -4.759 5.302 -13.431 1.00 0.00 C ATOM 0 H TRP A 29 -4.190 1.973 -9.435 1.00 0.00 H new ATOM 0 HA TRP A 29 -4.535 3.704 -8.065 1.00 0.00 H new ATOM 0 HB2 TRP A 29 -7.490 3.165 -8.253 1.00 0.00 H new ATOM 0 HB3 TRP A 29 -6.630 4.683 -8.419 1.00 0.00 H new ATOM 0 HD1 TRP A 29 -8.085 1.891 -10.467 1.00 0.00 H new ATOM 0 HE1 TRP A 29 -7.602 2.246 -12.985 1.00 0.00 H new ATOM 0 HE3 TRP A 29 -4.645 5.647 -10.047 1.00 0.00 H new ATOM 0 HZ2 TRP A 29 -5.960 3.923 -14.538 1.00 0.00 H new ATOM 0 HZ3 TRP A 29 -3.660 6.583 -12.102 1.00 0.00 H new ATOM 0 HH2 TRP A 29 -4.311 5.730 -14.316 1.00 0.00 H new ATOM 464 N THR A 30 -4.662 2.062 -5.900 1.00 0.00 N ATOM 465 CA THR A 30 -4.802 1.708 -4.491 1.00 0.00 C ATOM 466 C THR A 30 -3.528 1.065 -3.957 1.00 0.00 C ATOM 467 O THR A 30 -2.845 0.329 -4.668 1.00 0.00 O ATOM 468 CB THR A 30 -5.985 0.760 -4.293 1.00 0.00 C ATOM 469 OG1 THR A 30 -6.140 0.438 -2.923 1.00 0.00 O ATOM 470 CG2 THR A 30 -5.849 -0.537 -5.060 1.00 0.00 C ATOM 0 H THR A 30 -3.767 1.802 -6.314 1.00 0.00 H new ATOM 0 HA THR A 30 -4.984 2.627 -3.933 1.00 0.00 H new ATOM 0 HB THR A 30 -6.854 1.296 -4.675 1.00 0.00 H new ATOM 0 HG1 THR A 30 -6.011 -0.525 -2.797 1.00 0.00 H new ATOM 0 HG21 THR A 30 -6.722 -1.163 -4.875 1.00 0.00 H new ATOM 0 HG22 THR A 30 -5.776 -0.323 -6.126 1.00 0.00 H new ATOM 0 HG23 THR A 30 -4.951 -1.061 -4.732 1.00 0.00 H new ATOM 478 N TYR A 31 -3.217 1.350 -2.698 1.00 0.00 N ATOM 479 CA TYR A 31 -2.027 0.802 -2.059 1.00 0.00 C ATOM 480 C TYR A 31 -2.315 0.408 -0.613 1.00 0.00 C ATOM 481 O TYR A 31 -3.434 0.574 -0.126 1.00 0.00 O ATOM 482 CB TYR A 31 -0.886 1.820 -2.105 1.00 0.00 C ATOM 483 CG TYR A 31 -1.192 3.106 -1.372 1.00 0.00 C ATOM 484 CD1 TYR A 31 -2.087 4.031 -1.896 1.00 0.00 C ATOM 485 CD2 TYR A 31 -0.587 3.397 -0.155 1.00 0.00 C ATOM 486 CE1 TYR A 31 -2.371 5.208 -1.229 1.00 0.00 C ATOM 487 CE2 TYR A 31 -0.866 4.571 0.518 1.00 0.00 C ATOM 488 CZ TYR A 31 -1.757 5.473 -0.023 1.00 0.00 C ATOM 489 OH TYR A 31 -2.036 6.643 0.644 1.00 0.00 O ATOM 0 H TYR A 31 -3.774 1.959 -2.098 1.00 0.00 H new ATOM 0 HA TYR A 31 -1.731 -0.093 -2.606 1.00 0.00 H new ATOM 0 HB2 TYR A 31 0.009 1.370 -1.674 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -0.658 2.050 -3.146 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -2.569 3.827 -2.841 1.00 0.00 H new ATOM 0 HD2 TYR A 31 0.113 2.694 0.272 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -3.070 5.916 -1.650 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -0.388 4.781 1.464 1.00 0.00 H new ATOM 0 HH TYR A 31 -1.522 6.675 1.478 1.00 0.00 H new ATOM 499 N CYS A 32 -1.297 -0.107 0.070 1.00 0.00 N ATOM 500 CA CYS A 32 -1.438 -0.519 1.463 1.00 0.00 C ATOM 501 C CYS A 32 -0.524 0.306 2.362 1.00 0.00 C ATOM 502 O CYS A 32 0.241 1.146 1.886 1.00 0.00 O ATOM 503 CB CYS A 32 -1.113 -2.007 1.617 1.00 0.00 C ATOM 504 SG CYS A 32 -1.975 -2.830 2.998 1.00 0.00 S ATOM 0 H CYS A 32 -0.365 -0.249 -0.319 1.00 0.00 H new ATOM 0 HA CYS A 32 -2.472 -0.350 1.764 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -1.368 -2.520 0.689 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -0.038 -2.119 1.758 1.00 0.00 H new ATOM 509 N GLU A 33 -0.609 0.061 3.663 1.00 0.00 N ATOM 510 CA GLU A 33 0.210 0.777 4.633 1.00 0.00 C ATOM 511 C GLU A 33 1.604 0.165 4.723 1.00 0.00 C ATOM 512 O GLU A 33 2.597 0.878 4.877 1.00 0.00 O ATOM 513 CB GLU A 33 -0.460 0.755 6.009 1.00 0.00 C ATOM 514 CG GLU A 33 0.094 1.793 6.971 1.00 0.00 C ATOM 515 CD GLU A 33 -0.976 2.385 7.867 1.00 0.00 C ATOM 516 OE1 GLU A 33 -1.599 3.390 7.464 1.00 0.00 O ATOM 517 OE2 GLU A 33 -1.194 1.843 8.971 1.00 0.00 O ATOM 0 H GLU A 33 -1.238 -0.630 4.072 1.00 0.00 H new ATOM 0 HA GLU A 33 0.308 1.810 4.300 1.00 0.00 H new ATOM 0 HB2 GLU A 33 -1.530 0.921 5.886 1.00 0.00 H new ATOM 0 HB3 GLU A 33 -0.339 -0.236 6.447 1.00 0.00 H new ATOM 0 HG2 GLU A 33 0.867 1.335 7.588 1.00 0.00 H new ATOM 0 HG3 GLU A 33 0.571 2.592 6.403 1.00 0.00 H new ATOM 524 N ASN A 34 1.670 -1.158 4.629 1.00 0.00 N ATOM 525 CA ASN A 34 2.943 -1.867 4.700 1.00 0.00 C ATOM 526 C ASN A 34 3.538 -2.059 3.309 1.00 0.00 C ATOM 527 O ASN A 34 2.812 -2.240 2.331 1.00 0.00 O ATOM 528 CB ASN A 34 2.757 -3.225 5.379 1.00 0.00 C ATOM 529 CG ASN A 34 4.058 -3.780 5.921 1.00 0.00 C ATOM 530 OD1 ASN A 34 4.514 -4.846 5.505 1.00 0.00 O ATOM 531 ND2 ASN A 34 4.665 -3.060 6.858 1.00 0.00 N ATOM 0 H ASN A 34 0.857 -1.762 4.503 1.00 0.00 H new ATOM 0 HA ASN A 34 3.633 -1.264 5.290 1.00 0.00 H new ATOM 0 HB2 ASN A 34 2.039 -3.126 6.194 1.00 0.00 H new ATOM 0 HB3 ASN A 34 2.333 -3.931 4.665 1.00 0.00 H new ATOM 0 HD21 ASN A 34 5.544 -3.385 7.262 1.00 0.00 H new ATOM 0 HD22 ASN A 34 4.252 -2.182 7.174 1.00 0.00 H new ATOM 538 N ARG A 35 4.865 -2.016 3.229 1.00 0.00 N ATOM 539 CA ARG A 35 5.561 -2.185 1.959 1.00 0.00 C ATOM 540 C ARG A 35 5.893 -3.654 1.693 1.00 0.00 C ATOM 541 O ARG A 35 6.789 -3.961 0.907 1.00 0.00 O ATOM 542 CB ARG A 35 6.844 -1.349 1.951 1.00 0.00 C ATOM 543 CG ARG A 35 6.847 -0.249 0.900 1.00 0.00 C ATOM 544 CD ARG A 35 7.290 -0.775 -0.454 1.00 0.00 C ATOM 545 NE ARG A 35 6.555 -0.150 -1.551 1.00 0.00 N ATOM 546 CZ ARG A 35 6.969 -0.150 -2.816 1.00 0.00 C ATOM 547 NH1 ARG A 35 8.109 -0.742 -3.149 1.00 0.00 N ATOM 548 NH2 ARG A 35 6.239 0.442 -3.752 1.00 0.00 N ATOM 0 H ARG A 35 5.479 -1.865 4.029 1.00 0.00 H new ATOM 0 HA ARG A 35 4.898 -1.842 1.165 1.00 0.00 H new ATOM 0 HB2 ARG A 35 6.982 -0.900 2.935 1.00 0.00 H new ATOM 0 HB3 ARG A 35 7.696 -2.007 1.779 1.00 0.00 H new ATOM 0 HG2 ARG A 35 5.848 0.179 0.816 1.00 0.00 H new ATOM 0 HG3 ARG A 35 7.512 0.555 1.215 1.00 0.00 H new ATOM 0 HD2 ARG A 35 8.357 -0.593 -0.582 1.00 0.00 H new ATOM 0 HD3 ARG A 35 7.145 -1.855 -0.489 1.00 0.00 H new ATOM 0 HE ARG A 35 5.673 0.314 -1.335 1.00 0.00 H new ATOM 0 HH11 ARG A 35 8.673 -1.201 -2.434 1.00 0.00 H new ATOM 0 HH12 ARG A 35 8.421 -0.739 -4.120 1.00 0.00 H new ATOM 0 HH21 ARG A 35 5.361 0.897 -3.502 1.00 0.00 H new ATOM 0 HH22 ARG A 35 6.556 0.442 -4.722 1.00 0.00 H new ATOM 562 N ASN A 36 5.172 -4.558 2.351 1.00 0.00 N ATOM 563 CA ASN A 36 5.400 -5.990 2.178 1.00 0.00 C ATOM 564 C ASN A 36 4.113 -6.710 1.784 1.00 0.00 C ATOM 565 O ASN A 36 4.150 -7.804 1.223 1.00 0.00 O ATOM 566 CB ASN A 36 5.963 -6.597 3.464 1.00 0.00 C ATOM 567 CG ASN A 36 6.466 -8.013 3.264 1.00 0.00 C ATOM 568 OD1 ASN A 36 5.544 -8.967 3.212 1.00 0.00 O flip ATOM 569 ND2 ASN A 36 7.670 -8.247 3.158 1.00 0.00 N flip ATOM 0 H ASN A 36 4.427 -4.325 3.007 1.00 0.00 H new ATOM 0 HA ASN A 36 6.124 -6.119 1.374 1.00 0.00 H new ATOM 0 HB2 ASN A 36 6.778 -5.973 3.830 1.00 0.00 H new ATOM 0 HB3 ASN A 36 5.190 -6.594 4.232 1.00 0.00 H new ATOM 0 HD21 ASN A 36 8.344 -7.483 3.204 1.00 0.00 H new ATOM 0 HD22 ASN A 36 7.993 -9.205 3.024 1.00 0.00 H new ATOM 576 N GLN A 37 2.975 -6.090 2.084 1.00 0.00 N ATOM 577 CA GLN A 37 1.679 -6.671 1.767 1.00 0.00 C ATOM 578 C GLN A 37 1.104 -6.052 0.495 1.00 0.00 C ATOM 579 O GLN A 37 1.452 -4.930 0.127 1.00 0.00 O ATOM 580 CB GLN A 37 0.718 -6.456 2.936 1.00 0.00 C ATOM 581 CG GLN A 37 -0.198 -7.638 3.193 1.00 0.00 C ATOM 582 CD GLN A 37 -0.820 -7.606 4.576 1.00 0.00 C ATOM 583 OE1 GLN A 37 -1.366 -6.589 5.001 1.00 0.00 O ATOM 584 NE2 GLN A 37 -0.735 -8.724 5.287 1.00 0.00 N ATOM 0 H GLN A 37 2.927 -5.183 2.548 1.00 0.00 H new ATOM 0 HA GLN A 37 1.809 -7.740 1.598 1.00 0.00 H new ATOM 0 HB2 GLN A 37 1.295 -6.251 3.838 1.00 0.00 H new ATOM 0 HB3 GLN A 37 0.111 -5.572 2.739 1.00 0.00 H new ATOM 0 HG2 GLN A 37 -0.989 -7.649 2.443 1.00 0.00 H new ATOM 0 HG3 GLN A 37 0.367 -8.563 3.074 1.00 0.00 H new ATOM 0 HE21 GLN A 37 -0.273 -9.544 4.894 1.00 0.00 H new ATOM 0 HE22 GLN A 37 -1.132 -8.763 6.226 1.00 0.00 H new ATOM 593 N LYS A 38 0.225 -6.792 -0.174 1.00 0.00 N ATOM 594 CA LYS A 38 -0.395 -6.316 -1.405 1.00 0.00 C ATOM 595 C LYS A 38 -1.897 -6.131 -1.221 1.00 0.00 C ATOM 596 O LYS A 38 -2.554 -6.930 -0.553 1.00 0.00 O ATOM 597 CB LYS A 38 -0.132 -7.288 -2.565 1.00 0.00 C ATOM 598 CG LYS A 38 0.743 -8.479 -2.197 1.00 0.00 C ATOM 599 CD LYS A 38 1.329 -9.144 -3.434 1.00 0.00 C ATOM 600 CE LYS A 38 0.839 -10.577 -3.583 1.00 0.00 C ATOM 601 NZ LYS A 38 0.526 -10.912 -5.000 1.00 0.00 N ATOM 0 H LYS A 38 -0.074 -7.723 0.116 1.00 0.00 H new ATOM 0 HA LYS A 38 0.052 -5.352 -1.646 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -1.087 -7.656 -2.940 1.00 0.00 H new ATOM 0 HB3 LYS A 38 0.342 -6.742 -3.381 1.00 0.00 H new ATOM 0 HG2 LYS A 38 1.550 -8.150 -1.542 1.00 0.00 H new ATOM 0 HG3 LYS A 38 0.154 -9.205 -1.637 1.00 0.00 H new ATOM 0 HD2 LYS A 38 1.056 -8.571 -4.320 1.00 0.00 H new ATOM 0 HD3 LYS A 38 2.417 -9.135 -3.372 1.00 0.00 H new ATOM 0 HE2 LYS A 38 1.599 -11.262 -3.207 1.00 0.00 H new ATOM 0 HE3 LYS A 38 -0.051 -10.722 -2.970 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 0.196 -11.896 -5.059 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 -0.218 -10.275 -5.351 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 1.381 -10.798 -5.581 1.00 0.00 H new ATOM 615 N CYS A 39 -2.432 -5.076 -1.826 1.00 0.00 N ATOM 616 CA CYS A 39 -3.856 -4.783 -1.738 1.00 0.00 C ATOM 617 C CYS A 39 -4.607 -5.408 -2.905 1.00 0.00 C ATOM 618 O CYS A 39 -4.594 -4.887 -4.021 1.00 0.00 O ATOM 619 CB CYS A 39 -4.090 -3.275 -1.709 1.00 0.00 C ATOM 620 SG CYS A 39 -5.842 -2.796 -1.567 1.00 0.00 S ATOM 0 H CYS A 39 -1.899 -4.409 -2.384 1.00 0.00 H new ATOM 0 HA CYS A 39 -4.235 -5.214 -0.812 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -3.539 -2.849 -0.871 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -3.677 -2.837 -2.618 1.00 0.00 H new ATOM 625 N CYS A 40 -5.256 -6.530 -2.635 1.00 0.00 N ATOM 626 CA CYS A 40 -6.015 -7.243 -3.649 1.00 0.00 C ATOM 627 C CYS A 40 -7.513 -7.045 -3.444 1.00 0.00 C ATOM 628 O CYS A 40 -7.951 -6.602 -2.383 1.00 0.00 O ATOM 629 CB CYS A 40 -5.677 -8.741 -3.632 1.00 0.00 C ATOM 630 SG CYS A 40 -4.918 -9.358 -2.091 1.00 0.00 S ATOM 0 H CYS A 40 -5.271 -6.969 -1.714 1.00 0.00 H new ATOM 0 HA CYS A 40 -5.738 -6.834 -4.621 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -6.592 -9.304 -3.817 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -5.000 -8.952 -4.460 1.00 0.00 H new ATOM 635 N GLU A 41 -8.293 -7.377 -4.468 1.00 0.00 N ATOM 636 CA GLU A 41 -9.744 -7.235 -4.404 1.00 0.00 C ATOM 637 C GLU A 41 -10.313 -7.966 -3.191 1.00 0.00 C ATOM 638 O GLU A 41 -11.116 -7.411 -2.440 1.00 0.00 O ATOM 639 CB GLU A 41 -10.385 -7.772 -5.686 1.00 0.00 C ATOM 640 CG GLU A 41 -11.534 -6.915 -6.195 1.00 0.00 C ATOM 641 CD GLU A 41 -12.852 -7.251 -5.526 1.00 0.00 C ATOM 642 OE1 GLU A 41 -12.831 -7.678 -4.353 1.00 0.00 O ATOM 643 OE2 GLU A 41 -13.906 -7.088 -6.175 1.00 0.00 O ATOM 0 H GLU A 41 -7.945 -7.746 -5.353 1.00 0.00 H new ATOM 0 HA GLU A 41 -9.976 -6.175 -4.305 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -9.623 -7.842 -6.462 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -10.749 -8.783 -5.505 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -11.302 -5.864 -6.024 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -11.633 -7.049 -7.272 1.00 0.00 H new ATOM 650 N TYR A 42 -9.893 -9.214 -3.006 1.00 0.00 N ATOM 651 CA TYR A 42 -10.362 -10.019 -1.884 1.00 0.00 C ATOM 652 C TYR A 42 -9.194 -10.468 -1.011 1.00 0.00 C ATOM 653 O TYR A 42 -9.445 -11.138 0.013 1.00 0.00 O ATOM 654 CB TYR A 42 -11.133 -11.239 -2.390 1.00 0.00 C ATOM 655 CG TYR A 42 -10.466 -11.940 -3.552 1.00 0.00 C ATOM 656 CD1 TYR A 42 -9.205 -12.506 -3.416 1.00 0.00 C ATOM 657 CD2 TYR A 42 -11.098 -12.034 -4.786 1.00 0.00 C ATOM 658 CE1 TYR A 42 -8.592 -13.147 -4.476 1.00 0.00 C ATOM 659 CE2 TYR A 42 -10.492 -12.674 -5.851 1.00 0.00 C ATOM 660 CZ TYR A 42 -9.239 -13.228 -5.691 1.00 0.00 C ATOM 661 OH TYR A 42 -8.633 -13.866 -6.749 1.00 0.00 O ATOM 662 OXT TYR A 42 -8.038 -10.145 -1.358 1.00 0.00 O ATOM 0 H TYR A 42 -9.230 -9.689 -3.618 1.00 0.00 H new ATOM 0 HA TYR A 42 -11.028 -9.402 -1.281 1.00 0.00 H new ATOM 0 HB2 TYR A 42 -11.253 -11.947 -1.570 1.00 0.00 H new ATOM 0 HB3 TYR A 42 -12.133 -10.927 -2.691 1.00 0.00 H new ATOM 0 HD1 TYR A 42 -8.695 -12.444 -2.466 1.00 0.00 H new ATOM 0 HD2 TYR A 42 -12.079 -11.600 -4.915 1.00 0.00 H new ATOM 0 HE1 TYR A 42 -7.611 -13.582 -4.353 1.00 0.00 H new ATOM 0 HE2 TYR A 42 -10.997 -12.740 -6.803 1.00 0.00 H new ATOM 0 HH TYR A 42 -9.223 -13.835 -7.531 1.00 0.00 H new