USER MOD reduce.3.24.130724 H: found=0, std=0, add=297, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 291 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 28 CYS SG : rot 163:sc= -1.22 USER MOD Set 1.2: A 45 HIS : no HD1:sc= -0.971 X(o=-5.7,f=-5.4) USER MOD Set 1.3: A 48 HIS : no HD1:sc= -3.49! C(o=-5.7!,f=-5.7!) USER MOD Set 2.1: A 17 CYS SG : rot 120:sc= -0.63 USER MOD Set 2.2: A 20 HIS :FLIP no HE2:sc= -4! C(o=-6.5!,f=-4.5!) USER MOD Set 2.3: A 36 CYS SG : rot -95:sc= 0.0408 USER MOD Set 2.4: A 39 CYS SG : rot 89:sc= 0.0785 USER MOD Single : A 16 HIS :FLIP no HE2:sc= -3.41 F(o=-6.8!,f=-3.4) USER MOD Single : A 23 LYS NZ :NH3+ -163:sc= 0 (180deg=-0.257) USER MOD Single : A 29 GLN :FLIP amide:sc= 0 F(o=-0.65,f=0) USER MOD Single : A 33 LYS NZ :NH3+ -153:sc= -0.185 (180deg=-1.28) USER MOD Single : A 42 SER OG : rot -49:sc= 1.16 USER MOD Single : A 43 GLN : amide:sc= 0 X(o=0,f=-0.079) USER MOD Single : A 49 HIS : no HD1:sc=-0.00347 X(o=-0.0035,f=0) USER MOD Single : A 50 THR OG1 : rot -93:sc= -0.336 USER MOD ----------------------------------------------------------------- ATOM 168 N ASP A 15 5.813 -0.601 3.242 1.00 0.00 N ATOM 169 CA ASP A 15 4.376 -0.688 3.470 1.00 0.00 C ATOM 170 C ASP A 15 3.802 -1.957 2.848 1.00 0.00 C ATOM 171 O ASP A 15 2.789 -1.915 2.148 1.00 0.00 O ATOM 172 CB ASP A 15 3.671 0.541 2.894 1.00 0.00 C ATOM 173 CG ASP A 15 3.818 1.762 3.781 1.00 0.00 C ATOM 174 OD1 ASP A 15 4.844 1.863 4.486 1.00 0.00 O ATOM 175 OD2 ASP A 15 2.907 2.616 3.770 1.00 0.00 O ATOM 0 HA ASP A 15 4.206 -0.724 4.546 1.00 0.00 H new ATOM 0 HB2 ASP A 15 4.079 0.761 1.907 1.00 0.00 H new ATOM 0 HB3 ASP A 15 2.612 0.319 2.759 1.00 0.00 H new ATOM 180 N HIS A 16 4.456 -3.085 3.107 1.00 0.00 N ATOM 181 CA HIS A 16 4.011 -4.367 2.571 1.00 0.00 C ATOM 182 C HIS A 16 2.812 -4.895 3.352 1.00 0.00 C ATOM 183 O HIS A 16 2.847 -4.982 4.580 1.00 0.00 O ATOM 184 CB HIS A 16 5.151 -5.385 2.614 1.00 0.00 C ATOM 185 CG HIS A 16 6.046 -5.333 1.414 1.00 0.00 C ATOM 186 ND1 HIS A 16 6.470 -6.314 0.583 1.00 0.00 N flip ATOM 187 CD2 HIS A 16 6.615 -4.167 0.949 1.00 0.00 C flip ATOM 188 CE1 HIS A 16 7.278 -5.728 -0.360 1.00 0.00 C flip ATOM 189 NE2 HIS A 16 7.349 -4.432 -0.117 1.00 0.00 N flip ATOM 0 H HIS A 16 5.295 -3.138 3.684 1.00 0.00 H new ATOM 0 HA HIS A 16 3.709 -4.215 1.535 1.00 0.00 H new ATOM 0 HB2 HIS A 16 5.748 -5.212 3.510 1.00 0.00 H new ATOM 0 HB3 HIS A 16 4.730 -6.387 2.700 1.00 0.00 H new ATOM 0 HD1 HIS A 16 6.233 -7.304 0.646 1.00 0.00 H new ATOM 0 HD2 HIS A 16 6.482 -3.189 1.388 1.00 0.00 H new ATOM 0 HE1 HIS A 16 7.775 -6.243 -1.169 1.00 0.00 H new ATOM 198 N CYS A 17 1.751 -5.245 2.633 1.00 0.00 N ATOM 199 CA CYS A 17 0.540 -5.764 3.257 1.00 0.00 C ATOM 200 C CYS A 17 0.849 -6.996 4.102 1.00 0.00 C ATOM 201 O CYS A 17 1.438 -7.962 3.618 1.00 0.00 O ATOM 202 CB CYS A 17 -0.501 -6.110 2.191 1.00 0.00 C ATOM 203 SG CYS A 17 -2.147 -6.512 2.861 1.00 0.00 S ATOM 0 H CYS A 17 1.705 -5.178 1.616 1.00 0.00 H new ATOM 0 HA CYS A 17 0.137 -4.989 3.910 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -0.596 -5.269 1.504 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -0.141 -6.958 1.608 1.00 0.00 H new ATOM 0 HG CYS A 17 -3.023 -5.675 2.391 1.00 0.00 H new ATOM 208 N ALA A 18 0.446 -6.955 5.368 1.00 0.00 N ATOM 209 CA ALA A 18 0.677 -8.069 6.280 1.00 0.00 C ATOM 210 C ALA A 18 -0.280 -9.221 5.992 1.00 0.00 C ATOM 211 O ALA A 18 -0.255 -10.246 6.674 1.00 0.00 O ATOM 212 CB ALA A 18 0.532 -7.608 7.723 1.00 0.00 C ATOM 0 H ALA A 18 -0.042 -6.162 5.785 1.00 0.00 H new ATOM 0 HA ALA A 18 1.694 -8.429 6.125 1.00 0.00 H new ATOM 0 HB1 ALA A 18 0.707 -8.450 8.393 1.00 0.00 H new ATOM 0 HB2 ALA A 18 1.259 -6.823 7.929 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -0.474 -7.221 7.882 1.00 0.00 H new ATOM 218 N ARG A 19 -1.122 -9.047 4.979 1.00 0.00 N ATOM 219 CA ARG A 19 -2.088 -10.072 4.603 1.00 0.00 C ATOM 220 C ARG A 19 -1.661 -10.775 3.318 1.00 0.00 C ATOM 221 O ARG A 19 -1.782 -11.995 3.195 1.00 0.00 O ATOM 222 CB ARG A 19 -3.475 -9.454 4.422 1.00 0.00 C ATOM 223 CG ARG A 19 -4.507 -10.424 3.872 1.00 0.00 C ATOM 224 CD ARG A 19 -5.901 -9.815 3.874 1.00 0.00 C ATOM 225 NE ARG A 19 -6.929 -10.801 3.551 1.00 0.00 N ATOM 226 CZ ARG A 19 -8.109 -10.487 3.027 1.00 0.00 C ATOM 227 NH1 ARG A 19 -8.408 -9.222 2.767 1.00 0.00 N ATOM 228 NH2 ARG A 19 -8.992 -11.441 2.761 1.00 0.00 N ATOM 0 H ARG A 19 -1.155 -8.205 4.404 1.00 0.00 H new ATOM 0 HA ARG A 19 -2.129 -10.809 5.405 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -3.822 -9.074 5.383 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -3.398 -8.599 3.750 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -4.235 -10.709 2.856 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -4.506 -11.335 4.470 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -6.107 -9.384 4.854 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -5.941 -8.999 3.152 1.00 0.00 H new ATOM 0 HE ARG A 19 -6.730 -11.784 3.738 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -7.731 -8.486 2.969 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -9.315 -8.985 2.365 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -8.765 -12.416 2.959 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -9.898 -11.200 2.359 1.00 0.00 H new ATOM 242 N HIS A 20 -1.162 -9.998 2.361 1.00 0.00 N ATOM 243 CA HIS A 20 -0.718 -10.547 1.085 1.00 0.00 C ATOM 244 C HIS A 20 0.776 -10.309 0.882 1.00 0.00 C ATOM 245 O HIS A 20 1.459 -11.104 0.239 1.00 0.00 O ATOM 246 CB HIS A 20 -1.507 -9.921 -0.065 1.00 0.00 C ATOM 247 CG HIS A 20 -2.991 -10.024 0.101 1.00 0.00 C ATOM 248 ND1 HIS A 20 -3.854 -11.011 -0.237 1.00 0.00 N flip ATOM 249 CD2 HIS A 20 -3.755 -9.030 0.675 1.00 0.00 C flip ATOM 250 CE1 HIS A 20 -5.110 -10.600 0.137 1.00 0.00 C flip ATOM 251 NE2 HIS A 20 -5.023 -9.401 0.685 1.00 0.00 N flip ATOM 0 H HIS A 20 -1.055 -8.987 2.445 1.00 0.00 H new ATOM 0 HA HIS A 20 -0.899 -11.622 1.097 1.00 0.00 H new ATOM 0 HB2 HIS A 20 -1.232 -8.870 -0.154 1.00 0.00 H new ATOM 0 HB3 HIS A 20 -1.220 -10.406 -0.998 1.00 0.00 H new ATOM 0 HD1 HIS A 20 -3.616 -11.895 -0.686 1.00 0.00 H new ATOM 0 HD2 HIS A 20 -3.376 -8.094 1.057 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -6.021 -11.165 0.005 1.00 0.00 H new ATOM 259 N GLY A 21 1.275 -9.207 1.435 1.00 0.00 N ATOM 260 CA GLY A 21 2.684 -8.884 1.302 1.00 0.00 C ATOM 261 C GLY A 21 2.939 -7.823 0.250 1.00 0.00 C ATOM 262 O GLY A 21 4.002 -7.203 0.230 1.00 0.00 O ATOM 0 H GLY A 21 0.729 -8.533 1.972 1.00 0.00 H new ATOM 0 HA2 GLY A 21 3.066 -8.538 2.262 1.00 0.00 H new ATOM 0 HA3 GLY A 21 3.238 -9.787 1.045 1.00 0.00 H new ATOM 266 N GLU A 22 1.961 -7.614 -0.626 1.00 0.00 N ATOM 267 CA GLU A 22 2.087 -6.621 -1.687 1.00 0.00 C ATOM 268 C GLU A 22 2.229 -5.218 -1.106 1.00 0.00 C ATOM 269 O GLU A 22 1.597 -4.882 -0.104 1.00 0.00 O ATOM 270 CB GLU A 22 0.873 -6.680 -2.617 1.00 0.00 C ATOM 271 CG GLU A 22 0.970 -7.763 -3.678 1.00 0.00 C ATOM 272 CD GLU A 22 2.382 -7.939 -4.204 1.00 0.00 C ATOM 273 OE1 GLU A 22 2.833 -7.084 -4.994 1.00 0.00 O ATOM 274 OE2 GLU A 22 3.036 -8.933 -3.824 1.00 0.00 O ATOM 0 H GLU A 22 1.074 -8.118 -0.622 1.00 0.00 H new ATOM 0 HA GLU A 22 2.986 -6.850 -2.259 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -0.023 -6.848 -2.020 1.00 0.00 H new ATOM 0 HB3 GLU A 22 0.754 -5.713 -3.107 1.00 0.00 H new ATOM 0 HG2 GLU A 22 0.621 -8.708 -3.261 1.00 0.00 H new ATOM 0 HG3 GLU A 22 0.306 -7.516 -4.506 1.00 0.00 H new ATOM 281 N LYS A 23 3.063 -4.402 -1.741 1.00 0.00 N ATOM 282 CA LYS A 23 3.289 -3.034 -1.290 1.00 0.00 C ATOM 283 C LYS A 23 2.001 -2.219 -1.358 1.00 0.00 C ATOM 284 O LYS A 23 1.248 -2.309 -2.328 1.00 0.00 O ATOM 285 CB LYS A 23 4.373 -2.367 -2.139 1.00 0.00 C ATOM 286 CG LYS A 23 5.708 -3.090 -2.098 1.00 0.00 C ATOM 287 CD LYS A 23 6.474 -2.921 -3.400 1.00 0.00 C ATOM 288 CE LYS A 23 7.372 -1.694 -3.363 1.00 0.00 C ATOM 289 NZ LYS A 23 6.604 -0.437 -3.582 1.00 0.00 N ATOM 0 H LYS A 23 3.594 -4.665 -2.571 1.00 0.00 H new ATOM 0 HA LYS A 23 3.621 -3.070 -0.252 1.00 0.00 H new ATOM 0 HB2 LYS A 23 4.031 -2.312 -3.172 1.00 0.00 H new ATOM 0 HB3 LYS A 23 4.513 -1.342 -1.795 1.00 0.00 H new ATOM 0 HG2 LYS A 23 6.305 -2.706 -1.271 1.00 0.00 H new ATOM 0 HG3 LYS A 23 5.543 -4.150 -1.907 1.00 0.00 H new ATOM 0 HD2 LYS A 23 7.077 -3.809 -3.586 1.00 0.00 H new ATOM 0 HD3 LYS A 23 5.771 -2.834 -4.228 1.00 0.00 H new ATOM 0 HE2 LYS A 23 7.881 -1.645 -2.400 1.00 0.00 H new ATOM 0 HE3 LYS A 23 8.144 -1.786 -4.127 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 7.259 0.330 -3.836 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 5.920 -0.578 -4.353 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 6.096 -0.184 -2.711 1.00 0.00 H new ATOM 303 N LEU A 24 1.755 -1.423 -0.323 1.00 0.00 N ATOM 304 CA LEU A 24 0.559 -0.590 -0.267 1.00 0.00 C ATOM 305 C LEU A 24 0.816 0.776 -0.896 1.00 0.00 C ATOM 306 O LEU A 24 1.450 1.641 -0.289 1.00 0.00 O ATOM 307 CB LEU A 24 0.101 -0.418 1.183 1.00 0.00 C ATOM 308 CG LEU A 24 -0.076 -1.706 1.988 1.00 0.00 C ATOM 309 CD1 LEU A 24 0.061 -1.428 3.477 1.00 0.00 C ATOM 310 CD2 LEU A 24 -1.424 -2.344 1.684 1.00 0.00 C ATOM 0 H LEU A 24 2.367 -1.337 0.488 1.00 0.00 H new ATOM 0 HA LEU A 24 -0.227 -1.088 -0.834 1.00 0.00 H new ATOM 0 HB2 LEU A 24 0.825 0.213 1.699 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -0.847 0.120 1.182 1.00 0.00 H new ATOM 0 HG LEU A 24 0.708 -2.405 1.696 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -0.068 -2.356 4.034 1.00 0.00 H new ATOM 0 HD12 LEU A 24 1.050 -1.017 3.681 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -0.700 -0.711 3.785 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -1.533 -3.259 2.266 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -2.222 -1.650 1.947 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -1.484 -2.580 0.622 1.00 0.00 H new ATOM 322 N LEU A 25 0.320 0.963 -2.113 1.00 0.00 N ATOM 323 CA LEU A 25 0.494 2.225 -2.825 1.00 0.00 C ATOM 324 C LEU A 25 -0.854 2.882 -3.106 1.00 0.00 C ATOM 325 O LEU A 25 -0.917 4.001 -3.618 1.00 0.00 O ATOM 326 CB LEU A 25 1.246 1.995 -4.136 1.00 0.00 C ATOM 327 CG LEU A 25 2.609 1.312 -4.017 1.00 0.00 C ATOM 328 CD1 LEU A 25 3.157 0.970 -5.394 1.00 0.00 C ATOM 329 CD2 LEU A 25 3.585 2.198 -3.258 1.00 0.00 C ATOM 0 H LEU A 25 -0.206 0.257 -2.628 1.00 0.00 H new ATOM 0 HA LEU A 25 1.078 2.893 -2.192 1.00 0.00 H new ATOM 0 HB2 LEU A 25 0.617 1.394 -4.792 1.00 0.00 H new ATOM 0 HB3 LEU A 25 1.386 2.959 -4.625 1.00 0.00 H new ATOM 0 HG LEU A 25 2.481 0.385 -3.459 1.00 0.00 H new ATOM 0 HD11 LEU A 25 4.127 0.485 -5.289 1.00 0.00 H new ATOM 0 HD12 LEU A 25 2.468 0.296 -5.903 1.00 0.00 H new ATOM 0 HD13 LEU A 25 3.269 1.883 -5.978 1.00 0.00 H new ATOM 0 HD21 LEU A 25 4.550 1.696 -3.183 1.00 0.00 H new ATOM 0 HD22 LEU A 25 3.708 3.142 -3.789 1.00 0.00 H new ATOM 0 HD23 LEU A 25 3.198 2.392 -2.258 1.00 0.00 H new ATOM 341 N LEU A 26 -1.930 2.180 -2.768 1.00 0.00 N ATOM 342 CA LEU A 26 -3.278 2.695 -2.983 1.00 0.00 C ATOM 343 C LEU A 26 -3.919 3.109 -1.662 1.00 0.00 C ATOM 344 O LEU A 26 -3.468 2.709 -0.589 1.00 0.00 O ATOM 345 CB LEU A 26 -4.144 1.641 -3.675 1.00 0.00 C ATOM 346 CG LEU A 26 -3.663 1.174 -5.049 1.00 0.00 C ATOM 347 CD1 LEU A 26 -4.176 -0.227 -5.347 1.00 0.00 C ATOM 348 CD2 LEU A 26 -4.109 2.148 -6.130 1.00 0.00 C ATOM 0 H LEU A 26 -1.895 1.253 -2.344 1.00 0.00 H new ATOM 0 HA LEU A 26 -3.207 3.574 -3.623 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -4.214 0.771 -3.022 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -5.152 2.041 -3.782 1.00 0.00 H new ATOM 0 HG LEU A 26 -2.573 1.146 -5.040 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -3.823 -0.542 -6.329 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -3.807 -0.918 -4.590 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -5.266 -0.225 -5.336 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -3.758 1.800 -7.101 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -5.197 2.209 -6.138 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -3.692 3.134 -5.926 1.00 0.00 H new ATOM 360 N PHE A 27 -4.975 3.911 -1.749 1.00 0.00 N ATOM 361 CA PHE A 27 -5.680 4.379 -0.561 1.00 0.00 C ATOM 362 C PHE A 27 -7.188 4.215 -0.723 1.00 0.00 C ATOM 363 O PHE A 27 -7.816 4.903 -1.528 1.00 0.00 O ATOM 364 CB PHE A 27 -5.342 5.846 -0.286 1.00 0.00 C ATOM 365 CG PHE A 27 -5.854 6.341 1.036 1.00 0.00 C ATOM 366 CD1 PHE A 27 -7.175 6.733 1.179 1.00 0.00 C ATOM 367 CD2 PHE A 27 -5.014 6.416 2.135 1.00 0.00 C ATOM 368 CE1 PHE A 27 -7.650 7.190 2.395 1.00 0.00 C ATOM 369 CE2 PHE A 27 -5.483 6.870 3.353 1.00 0.00 C ATOM 370 CZ PHE A 27 -6.802 7.259 3.483 1.00 0.00 C ATOM 0 H PHE A 27 -5.362 4.250 -2.630 1.00 0.00 H new ATOM 0 HA PHE A 27 -5.355 3.773 0.285 1.00 0.00 H new ATOM 0 HB2 PHE A 27 -4.260 5.974 -0.318 1.00 0.00 H new ATOM 0 HB3 PHE A 27 -5.760 6.462 -1.082 1.00 0.00 H new ATOM 0 HD1 PHE A 27 -7.842 6.681 0.331 1.00 0.00 H new ATOM 0 HD2 PHE A 27 -3.981 6.116 2.039 1.00 0.00 H new ATOM 0 HE1 PHE A 27 -8.682 7.492 2.494 1.00 0.00 H new ATOM 0 HE2 PHE A 27 -4.819 6.921 4.203 1.00 0.00 H new ATOM 0 HZ PHE A 27 -7.169 7.616 4.434 1.00 0.00 H new ATOM 380 N CYS A 28 -7.763 3.297 0.047 1.00 0.00 N ATOM 381 CA CYS A 28 -9.197 3.040 -0.011 1.00 0.00 C ATOM 382 C CYS A 28 -9.982 4.191 0.612 1.00 0.00 C ATOM 383 O CYS A 28 -9.591 4.733 1.646 1.00 0.00 O ATOM 384 CB CYS A 28 -9.531 1.731 0.709 1.00 0.00 C ATOM 385 SG CYS A 28 -11.214 1.114 0.387 1.00 0.00 S ATOM 0 H CYS A 28 -7.258 2.719 0.718 1.00 0.00 H new ATOM 0 HA CYS A 28 -9.483 2.954 -1.059 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -8.812 0.969 0.407 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -9.408 1.878 1.782 1.00 0.00 H new ATOM 0 HG CYS A 28 -11.286 -0.142 0.715 1.00 0.00 H new ATOM 390 N GLN A 29 -11.090 4.557 -0.024 1.00 0.00 N ATOM 391 CA GLN A 29 -11.929 5.643 0.468 1.00 0.00 C ATOM 392 C GLN A 29 -13.030 5.111 1.379 1.00 0.00 C ATOM 393 O GLN A 29 -13.351 5.718 2.400 1.00 0.00 O ATOM 394 CB GLN A 29 -12.545 6.410 -0.703 1.00 0.00 C ATOM 395 CG GLN A 29 -11.611 7.444 -1.312 1.00 0.00 C ATOM 396 CD GLN A 29 -11.745 8.806 -0.660 1.00 0.00 C ATOM 397 OE1 GLN A 29 -11.247 8.929 0.565 1.00 0.00 O flip ATOM 398 NE2 GLN A 29 -12.289 9.739 -1.252 1.00 0.00 N flip ATOM 0 H GLN A 29 -11.427 4.118 -0.881 1.00 0.00 H new ATOM 0 HA GLN A 29 -11.301 6.320 1.046 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -12.841 5.700 -1.476 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -13.453 6.908 -0.363 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -10.581 7.099 -1.216 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -11.820 7.533 -2.378 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -12.658 9.600 -2.193 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -12.371 10.650 -0.802 1.00 0.00 H new ATOM 407 N GLU A 30 -13.605 3.973 1.001 1.00 0.00 N ATOM 408 CA GLU A 30 -14.672 3.361 1.784 1.00 0.00 C ATOM 409 C GLU A 30 -14.191 3.028 3.193 1.00 0.00 C ATOM 410 O GLU A 30 -14.931 3.178 4.165 1.00 0.00 O ATOM 411 CB GLU A 30 -15.178 2.093 1.093 1.00 0.00 C ATOM 412 CG GLU A 30 -16.648 1.804 1.351 1.00 0.00 C ATOM 413 CD GLU A 30 -16.890 1.188 2.715 1.00 0.00 C ATOM 414 OE1 GLU A 30 -16.705 -0.039 2.854 1.00 0.00 O ATOM 415 OE2 GLU A 30 -17.265 1.934 3.644 1.00 0.00 O ATOM 0 H GLU A 30 -13.350 3.457 0.159 1.00 0.00 H new ATOM 0 HA GLU A 30 -15.490 4.077 1.858 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -15.018 2.186 0.019 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -14.585 1.244 1.431 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -17.217 2.730 1.269 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -17.023 1.130 0.580 1.00 0.00 H new ATOM 422 N ASP A 31 -12.946 2.574 3.294 1.00 0.00 N ATOM 423 CA ASP A 31 -12.364 2.219 4.584 1.00 0.00 C ATOM 424 C ASP A 31 -11.375 3.285 5.045 1.00 0.00 C ATOM 425 O ASP A 31 -11.114 3.430 6.238 1.00 0.00 O ATOM 426 CB ASP A 31 -11.666 0.861 4.496 1.00 0.00 C ATOM 427 CG ASP A 31 -12.645 -0.282 4.318 1.00 0.00 C ATOM 428 OD1 ASP A 31 -13.129 -0.814 5.339 1.00 0.00 O ATOM 429 OD2 ASP A 31 -12.927 -0.647 3.157 1.00 0.00 O ATOM 0 H ASP A 31 -12.321 2.443 2.499 1.00 0.00 H new ATOM 0 HA ASP A 31 -13.170 2.157 5.315 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -10.966 0.869 3.661 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -11.081 0.697 5.401 1.00 0.00 H new ATOM 434 N GLY A 32 -10.826 4.029 4.089 1.00 0.00 N ATOM 435 CA GLY A 32 -9.870 5.070 4.417 1.00 0.00 C ATOM 436 C GLY A 32 -8.530 4.512 4.852 1.00 0.00 C ATOM 437 O GLY A 32 -7.817 5.132 5.641 1.00 0.00 O ATOM 0 H GLY A 32 -11.026 3.929 3.094 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -9.727 5.714 3.549 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -10.276 5.694 5.213 1.00 0.00 H new ATOM 441 N LYS A 33 -8.186 3.336 4.338 1.00 0.00 N ATOM 442 CA LYS A 33 -6.922 2.692 4.677 1.00 0.00 C ATOM 443 C LYS A 33 -6.195 2.225 3.421 1.00 0.00 C ATOM 444 O LYS A 33 -6.823 1.858 2.428 1.00 0.00 O ATOM 445 CB LYS A 33 -7.166 1.504 5.610 1.00 0.00 C ATOM 446 CG LYS A 33 -8.251 0.560 5.121 1.00 0.00 C ATOM 447 CD LYS A 33 -7.667 -0.598 4.329 1.00 0.00 C ATOM 448 CE LYS A 33 -7.186 -1.713 5.244 1.00 0.00 C ATOM 449 NZ LYS A 33 -5.747 -1.559 5.597 1.00 0.00 N ATOM 0 H LYS A 33 -8.765 2.809 3.685 1.00 0.00 H new ATOM 0 HA LYS A 33 -6.295 3.424 5.187 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -6.236 0.947 5.726 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -7.439 1.878 6.597 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -8.810 0.174 5.973 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -8.958 1.108 4.498 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -8.420 -0.988 3.644 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -6.836 -0.241 3.720 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -7.785 -1.719 6.155 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -7.339 -2.675 4.755 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -5.339 -2.492 5.807 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -5.237 -1.131 4.798 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -5.658 -0.946 6.433 1.00 0.00 H new ATOM 463 N VAL A 34 -4.866 2.240 3.471 1.00 0.00 N ATOM 464 CA VAL A 34 -4.053 1.815 2.338 1.00 0.00 C ATOM 465 C VAL A 34 -4.145 0.308 2.130 1.00 0.00 C ATOM 466 O VAL A 34 -3.945 -0.471 3.063 1.00 0.00 O ATOM 467 CB VAL A 34 -2.576 2.207 2.529 1.00 0.00 C ATOM 468 CG1 VAL A 34 -2.350 3.655 2.121 1.00 0.00 C ATOM 469 CG2 VAL A 34 -2.146 1.977 3.970 1.00 0.00 C ATOM 0 H VAL A 34 -4.330 2.542 4.285 1.00 0.00 H new ATOM 0 HA VAL A 34 -4.445 2.324 1.458 1.00 0.00 H new ATOM 0 HB VAL A 34 -1.964 1.574 1.886 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -1.301 3.913 2.263 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -2.617 3.783 1.072 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -2.971 4.307 2.735 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -1.100 2.259 4.087 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -2.762 2.583 4.635 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -2.268 0.924 4.222 1.00 0.00 H new ATOM 479 N ILE A 35 -4.449 -0.097 0.901 1.00 0.00 N ATOM 480 CA ILE A 35 -4.566 -1.512 0.571 1.00 0.00 C ATOM 481 C ILE A 35 -3.743 -1.857 -0.666 1.00 0.00 C ATOM 482 O ILE A 35 -3.436 -0.989 -1.483 1.00 0.00 O ATOM 483 CB ILE A 35 -6.033 -1.914 0.326 1.00 0.00 C ATOM 484 CG1 ILE A 35 -6.563 -1.243 -0.943 1.00 0.00 C ATOM 485 CG2 ILE A 35 -6.890 -1.542 1.527 1.00 0.00 C ATOM 486 CD1 ILE A 35 -7.943 -1.715 -1.344 1.00 0.00 C ATOM 0 H ILE A 35 -4.619 0.534 0.118 1.00 0.00 H new ATOM 0 HA ILE A 35 -4.184 -2.068 1.427 1.00 0.00 H new ATOM 0 HB ILE A 35 -6.082 -2.994 0.190 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -6.587 -0.164 -0.791 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -5.870 -1.434 -1.762 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -7.924 -1.832 1.340 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -6.522 -2.062 2.412 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -6.839 -0.466 1.691 1.00 0.00 H new ATOM 0 HD11 ILE A 35 -8.255 -1.198 -2.251 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -7.921 -2.789 -1.528 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -8.649 -1.499 -0.542 1.00 0.00 H new ATOM 498 N CYS A 36 -3.390 -3.131 -0.798 1.00 0.00 N ATOM 499 CA CYS A 36 -2.604 -3.593 -1.936 1.00 0.00 C ATOM 500 C CYS A 36 -3.509 -4.149 -3.032 1.00 0.00 C ATOM 501 O CYS A 36 -4.731 -4.173 -2.889 1.00 0.00 O ATOM 502 CB CYS A 36 -1.606 -4.665 -1.491 1.00 0.00 C ATOM 503 SG CYS A 36 -2.380 -6.150 -0.775 1.00 0.00 S ATOM 0 H CYS A 36 -3.636 -3.862 -0.131 1.00 0.00 H new ATOM 0 HA CYS A 36 -2.057 -2.741 -2.338 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -1.001 -4.961 -2.348 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -0.927 -4.232 -0.756 1.00 0.00 H new ATOM 0 HG CYS A 36 -2.406 -6.044 0.520 1.00 0.00 H new ATOM 508 N TRP A 37 -2.899 -4.594 -4.125 1.00 0.00 N ATOM 509 CA TRP A 37 -3.649 -5.149 -5.246 1.00 0.00 C ATOM 510 C TRP A 37 -4.588 -6.256 -4.778 1.00 0.00 C ATOM 511 O TRP A 37 -5.801 -6.180 -4.977 1.00 0.00 O ATOM 512 CB TRP A 37 -2.692 -5.692 -6.308 1.00 0.00 C ATOM 513 CG TRP A 37 -1.334 -5.058 -6.263 1.00 0.00 C ATOM 514 CD1 TRP A 37 -0.129 -5.699 -6.275 1.00 0.00 C ATOM 515 CD2 TRP A 37 -1.045 -3.657 -6.198 1.00 0.00 C ATOM 516 NE1 TRP A 37 0.893 -4.782 -6.221 1.00 0.00 N ATOM 517 CE2 TRP A 37 0.357 -3.522 -6.174 1.00 0.00 C ATOM 518 CE3 TRP A 37 -1.833 -2.504 -6.160 1.00 0.00 C ATOM 519 CZ2 TRP A 37 0.985 -2.281 -6.112 1.00 0.00 C ATOM 520 CZ3 TRP A 37 -1.209 -1.272 -6.098 1.00 0.00 C ATOM 521 CH2 TRP A 37 0.189 -1.168 -6.076 1.00 0.00 C ATOM 0 H TRP A 37 -1.888 -4.581 -4.259 1.00 0.00 H new ATOM 0 HA TRP A 37 -4.248 -4.349 -5.681 1.00 0.00 H new ATOM 0 HB2 TRP A 37 -2.587 -6.769 -6.176 1.00 0.00 H new ATOM 0 HB3 TRP A 37 -3.127 -5.533 -7.295 1.00 0.00 H new ATOM 0 HD1 TRP A 37 0.002 -6.770 -6.320 1.00 0.00 H new ATOM 0 HE1 TRP A 37 1.889 -5.003 -6.217 1.00 0.00 H new ATOM 0 HE3 TRP A 37 -2.911 -2.574 -6.179 1.00 0.00 H new ATOM 0 HZ2 TRP A 37 2.062 -2.199 -6.093 1.00 0.00 H new ATOM 0 HZ3 TRP A 37 -1.809 -0.374 -6.066 1.00 0.00 H new ATOM 0 HH2 TRP A 37 0.647 -0.191 -6.030 1.00 0.00 H new ATOM 532 N LEU A 38 -4.020 -7.283 -4.154 1.00 0.00 N ATOM 533 CA LEU A 38 -4.808 -8.406 -3.657 1.00 0.00 C ATOM 534 C LEU A 38 -6.021 -7.916 -2.874 1.00 0.00 C ATOM 535 O LEU A 38 -7.111 -8.478 -2.981 1.00 0.00 O ATOM 536 CB LEU A 38 -3.945 -9.307 -2.772 1.00 0.00 C ATOM 537 CG LEU A 38 -3.008 -10.268 -3.504 1.00 0.00 C ATOM 538 CD1 LEU A 38 -3.782 -11.105 -4.510 1.00 0.00 C ATOM 539 CD2 LEU A 38 -1.889 -9.501 -4.194 1.00 0.00 C ATOM 0 H LEU A 38 -3.018 -7.361 -3.980 1.00 0.00 H new ATOM 0 HA LEU A 38 -5.160 -8.979 -4.515 1.00 0.00 H new ATOM 0 HB2 LEU A 38 -3.345 -8.674 -2.119 1.00 0.00 H new ATOM 0 HB3 LEU A 38 -4.605 -9.892 -2.131 1.00 0.00 H new ATOM 0 HG LEU A 38 -2.562 -10.939 -2.770 1.00 0.00 H new ATOM 0 HD11 LEU A 38 -3.099 -11.783 -5.021 1.00 0.00 H new ATOM 0 HD12 LEU A 38 -4.546 -11.683 -3.991 1.00 0.00 H new ATOM 0 HD13 LEU A 38 -4.257 -10.449 -5.240 1.00 0.00 H new ATOM 0 HD21 LEU A 38 -1.232 -10.201 -4.710 1.00 0.00 H new ATOM 0 HD22 LEU A 38 -2.316 -8.805 -4.916 1.00 0.00 H new ATOM 0 HD23 LEU A 38 -1.316 -8.946 -3.451 1.00 0.00 H new ATOM 551 N CYS A 39 -5.825 -6.862 -2.087 1.00 0.00 N ATOM 552 CA CYS A 39 -6.903 -6.294 -1.287 1.00 0.00 C ATOM 553 C CYS A 39 -7.925 -5.589 -2.173 1.00 0.00 C ATOM 554 O CYS A 39 -9.113 -5.911 -2.145 1.00 0.00 O ATOM 555 CB CYS A 39 -6.339 -5.312 -0.258 1.00 0.00 C ATOM 556 SG CYS A 39 -5.610 -6.108 1.209 1.00 0.00 S ATOM 0 H CYS A 39 -4.929 -6.385 -1.987 1.00 0.00 H new ATOM 0 HA CYS A 39 -7.403 -7.110 -0.765 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -5.579 -4.695 -0.739 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -7.136 -4.642 0.064 1.00 0.00 H new ATOM 0 HG CYS A 39 -4.353 -6.354 0.989 1.00 0.00 H new ATOM 561 N GLU A 40 -7.454 -4.626 -2.959 1.00 0.00 N ATOM 562 CA GLU A 40 -8.328 -3.875 -3.853 1.00 0.00 C ATOM 563 C GLU A 40 -9.226 -4.814 -4.652 1.00 0.00 C ATOM 564 O GLU A 40 -10.313 -4.432 -5.086 1.00 0.00 O ATOM 565 CB GLU A 40 -7.498 -3.011 -4.806 1.00 0.00 C ATOM 566 CG GLU A 40 -8.321 -2.348 -5.898 1.00 0.00 C ATOM 567 CD GLU A 40 -9.211 -1.241 -5.368 1.00 0.00 C ATOM 568 OE1 GLU A 40 -9.807 -1.427 -4.286 1.00 0.00 O ATOM 569 OE2 GLU A 40 -9.312 -0.190 -6.034 1.00 0.00 O ATOM 0 H GLU A 40 -6.473 -4.348 -2.995 1.00 0.00 H new ATOM 0 HA GLU A 40 -8.959 -3.228 -3.244 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -6.985 -2.240 -4.231 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -6.729 -3.630 -5.267 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -7.651 -1.940 -6.655 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -8.937 -3.100 -6.390 1.00 0.00 H new ATOM 576 N ARG A 41 -8.763 -6.046 -4.843 1.00 0.00 N ATOM 577 CA ARG A 41 -9.523 -7.040 -5.591 1.00 0.00 C ATOM 578 C ARG A 41 -10.248 -7.994 -4.646 1.00 0.00 C ATOM 579 O ARG A 41 -11.164 -8.709 -5.053 1.00 0.00 O ATOM 580 CB ARG A 41 -8.597 -7.829 -6.518 1.00 0.00 C ATOM 581 CG ARG A 41 -8.920 -9.313 -6.582 1.00 0.00 C ATOM 582 CD ARG A 41 -8.166 -9.999 -7.711 1.00 0.00 C ATOM 583 NE ARG A 41 -8.480 -11.423 -7.793 1.00 0.00 N ATOM 584 CZ ARG A 41 -9.534 -11.907 -8.440 1.00 0.00 C ATOM 585 NH1 ARG A 41 -10.370 -11.085 -9.059 1.00 0.00 N ATOM 586 NH2 ARG A 41 -9.752 -13.215 -8.470 1.00 0.00 N ATOM 0 H ARG A 41 -7.866 -6.379 -4.490 1.00 0.00 H new ATOM 0 HA ARG A 41 -10.267 -6.516 -6.192 1.00 0.00 H new ATOM 0 HB2 ARG A 41 -8.658 -7.409 -7.522 1.00 0.00 H new ATOM 0 HB3 ARG A 41 -7.568 -7.704 -6.182 1.00 0.00 H new ATOM 0 HG2 ARG A 41 -8.663 -9.784 -5.633 1.00 0.00 H new ATOM 0 HG3 ARG A 41 -9.992 -9.447 -6.725 1.00 0.00 H new ATOM 0 HD2 ARG A 41 -8.414 -9.518 -8.657 1.00 0.00 H new ATOM 0 HD3 ARG A 41 -7.094 -9.872 -7.560 1.00 0.00 H new ATOM 0 HE ARG A 41 -7.856 -12.082 -7.328 1.00 0.00 H new ATOM 0 HH11 ARG A 41 -10.204 -10.079 -9.039 1.00 0.00 H new ATOM 0 HH12 ARG A 41 -11.179 -11.459 -9.555 1.00 0.00 H new ATOM 0 HH21 ARG A 41 -9.110 -13.850 -7.996 1.00 0.00 H new ATOM 0 HH22 ARG A 41 -10.562 -13.586 -8.967 1.00 0.00 H new ATOM 600 N SER A 42 -9.832 -7.999 -3.384 1.00 0.00 N ATOM 601 CA SER A 42 -10.439 -8.868 -2.383 1.00 0.00 C ATOM 602 C SER A 42 -11.929 -8.575 -2.240 1.00 0.00 C ATOM 603 O SER A 42 -12.368 -7.438 -2.411 1.00 0.00 O ATOM 604 CB SER A 42 -9.741 -8.689 -1.032 1.00 0.00 C ATOM 605 OG SER A 42 -10.048 -7.429 -0.463 1.00 0.00 O ATOM 0 H SER A 42 -9.077 -7.411 -3.030 1.00 0.00 H new ATOM 0 HA SER A 42 -10.320 -9.900 -2.713 1.00 0.00 H new ATOM 0 HB2 SER A 42 -10.049 -9.483 -0.352 1.00 0.00 H new ATOM 0 HB3 SER A 42 -8.663 -8.780 -1.161 1.00 0.00 H new ATOM 0 HG SER A 42 -9.912 -6.726 -1.132 1.00 0.00 H new ATOM 611 N GLN A 43 -12.702 -9.610 -1.927 1.00 0.00 N ATOM 612 CA GLN A 43 -14.143 -9.465 -1.763 1.00 0.00 C ATOM 613 C GLN A 43 -14.467 -8.418 -0.702 1.00 0.00 C ATOM 614 O GLN A 43 -15.564 -7.861 -0.682 1.00 0.00 O ATOM 615 CB GLN A 43 -14.772 -10.806 -1.382 1.00 0.00 C ATOM 616 CG GLN A 43 -14.770 -11.822 -2.513 1.00 0.00 C ATOM 617 CD GLN A 43 -15.619 -13.040 -2.206 1.00 0.00 C ATOM 618 OE1 GLN A 43 -15.601 -13.557 -1.088 1.00 0.00 O ATOM 619 NE2 GLN A 43 -16.369 -13.504 -3.198 1.00 0.00 N ATOM 0 H GLN A 43 -12.354 -10.558 -1.782 1.00 0.00 H new ATOM 0 HA GLN A 43 -14.560 -9.134 -2.714 1.00 0.00 H new ATOM 0 HB2 GLN A 43 -14.233 -11.222 -0.530 1.00 0.00 H new ATOM 0 HB3 GLN A 43 -15.799 -10.637 -1.058 1.00 0.00 H new ATOM 0 HG2 GLN A 43 -15.138 -11.348 -3.423 1.00 0.00 H new ATOM 0 HG3 GLN A 43 -13.746 -12.138 -2.710 1.00 0.00 H new ATOM 0 HE21 GLN A 43 -16.352 -13.044 -4.108 1.00 0.00 H new ATOM 0 HE22 GLN A 43 -16.962 -14.321 -3.050 1.00 0.00 H new ATOM 628 N GLU A 44 -13.506 -8.158 0.179 1.00 0.00 N ATOM 629 CA GLU A 44 -13.691 -7.179 1.243 1.00 0.00 C ATOM 630 C GLU A 44 -13.652 -5.757 0.689 1.00 0.00 C ATOM 631 O GLU A 44 -14.517 -4.936 0.994 1.00 0.00 O ATOM 632 CB GLU A 44 -12.613 -7.349 2.316 1.00 0.00 C ATOM 633 CG GLU A 44 -12.704 -8.666 3.067 1.00 0.00 C ATOM 634 CD GLU A 44 -11.890 -8.666 4.346 1.00 0.00 C ATOM 635 OE1 GLU A 44 -10.885 -7.928 4.411 1.00 0.00 O ATOM 636 OE2 GLU A 44 -12.258 -9.405 5.283 1.00 0.00 O ATOM 0 H GLU A 44 -12.592 -8.611 0.177 1.00 0.00 H new ATOM 0 HA GLU A 44 -14.670 -7.349 1.691 1.00 0.00 H new ATOM 0 HB2 GLU A 44 -11.631 -7.275 1.848 1.00 0.00 H new ATOM 0 HB3 GLU A 44 -12.689 -6.528 3.029 1.00 0.00 H new ATOM 0 HG2 GLU A 44 -13.747 -8.873 3.305 1.00 0.00 H new ATOM 0 HG3 GLU A 44 -12.358 -9.473 2.421 1.00 0.00 H new ATOM 643 N HIS A 45 -12.642 -5.475 -0.128 1.00 0.00 N ATOM 644 CA HIS A 45 -12.490 -4.153 -0.726 1.00 0.00 C ATOM 645 C HIS A 45 -12.980 -4.151 -2.171 1.00 0.00 C ATOM 646 O HIS A 45 -12.646 -3.256 -2.948 1.00 0.00 O ATOM 647 CB HIS A 45 -11.027 -3.711 -0.671 1.00 0.00 C ATOM 648 CG HIS A 45 -10.532 -3.451 0.719 1.00 0.00 C ATOM 649 ND1 HIS A 45 -10.892 -2.339 1.450 1.00 0.00 N ATOM 650 CD2 HIS A 45 -9.702 -4.168 1.512 1.00 0.00 C ATOM 651 CE1 HIS A 45 -10.303 -2.382 2.632 1.00 0.00 C ATOM 652 NE2 HIS A 45 -9.576 -3.483 2.695 1.00 0.00 N ATOM 0 H HIS A 45 -11.918 -6.143 -0.391 1.00 0.00 H new ATOM 0 HA HIS A 45 -13.096 -3.450 -0.154 1.00 0.00 H new ATOM 0 HB2 HIS A 45 -10.406 -4.480 -1.131 1.00 0.00 H new ATOM 0 HB3 HIS A 45 -10.907 -2.806 -1.266 1.00 0.00 H new ATOM 0 HD2 HIS A 45 -9.227 -5.105 1.261 1.00 0.00 H new ATOM 0 HE1 HIS A 45 -10.400 -1.643 3.413 1.00 0.00 H new ATOM 0 HE2 HIS A 45 -9.013 -3.777 3.493 1.00 0.00 H new ATOM 660 N ARG A 46 -13.772 -5.158 -2.524 1.00 0.00 N ATOM 661 CA ARG A 46 -14.306 -5.273 -3.876 1.00 0.00 C ATOM 662 C ARG A 46 -15.172 -4.065 -4.222 1.00 0.00 C ATOM 663 O ARG A 46 -16.077 -3.702 -3.472 1.00 0.00 O ATOM 664 CB ARG A 46 -15.123 -6.558 -4.016 1.00 0.00 C ATOM 665 CG ARG A 46 -15.113 -7.136 -5.422 1.00 0.00 C ATOM 666 CD ARG A 46 -16.375 -7.936 -5.705 1.00 0.00 C ATOM 667 NE ARG A 46 -16.164 -8.941 -6.744 1.00 0.00 N ATOM 668 CZ ARG A 46 -17.126 -9.730 -7.208 1.00 0.00 C ATOM 669 NH1 ARG A 46 -18.358 -9.631 -6.729 1.00 0.00 N ATOM 670 NH2 ARG A 46 -16.856 -10.621 -8.154 1.00 0.00 N ATOM 0 H ARG A 46 -14.058 -5.906 -1.893 1.00 0.00 H new ATOM 0 HA ARG A 46 -13.467 -5.307 -4.571 1.00 0.00 H new ATOM 0 HB2 ARG A 46 -14.733 -7.304 -3.323 1.00 0.00 H new ATOM 0 HB3 ARG A 46 -16.153 -6.357 -3.722 1.00 0.00 H new ATOM 0 HG2 ARG A 46 -15.023 -6.328 -6.148 1.00 0.00 H new ATOM 0 HG3 ARG A 46 -14.240 -7.776 -5.547 1.00 0.00 H new ATOM 0 HD2 ARG A 46 -16.707 -8.425 -4.789 1.00 0.00 H new ATOM 0 HD3 ARG A 46 -17.172 -7.259 -6.012 1.00 0.00 H new ATOM 0 HE ARG A 46 -15.227 -9.042 -7.134 1.00 0.00 H new ATOM 0 HH11 ARG A 46 -18.569 -8.947 -6.002 1.00 0.00 H new ATOM 0 HH12 ARG A 46 -19.095 -10.238 -7.087 1.00 0.00 H new ATOM 0 HH21 ARG A 46 -15.909 -10.700 -8.525 1.00 0.00 H new ATOM 0 HH22 ARG A 46 -17.595 -11.227 -8.510 1.00 0.00 H new ATOM 684 N GLY A 47 -14.887 -3.447 -5.364 1.00 0.00 N ATOM 685 CA GLY A 47 -15.648 -2.287 -5.790 1.00 0.00 C ATOM 686 C GLY A 47 -15.174 -1.008 -5.130 1.00 0.00 C ATOM 687 O GLY A 47 -15.434 0.089 -5.626 1.00 0.00 O ATOM 0 H GLY A 47 -14.143 -3.729 -6.002 1.00 0.00 H new ATOM 0 HA2 GLY A 47 -15.571 -2.184 -6.872 1.00 0.00 H new ATOM 0 HA3 GLY A 47 -16.702 -2.443 -5.559 1.00 0.00 H new ATOM 691 N HIS A 48 -14.477 -1.147 -4.006 1.00 0.00 N ATOM 692 CA HIS A 48 -13.966 0.007 -3.276 1.00 0.00 C ATOM 693 C HIS A 48 -12.972 0.792 -4.127 1.00 0.00 C ATOM 694 O HIS A 48 -12.031 0.224 -4.683 1.00 0.00 O ATOM 695 CB HIS A 48 -13.300 -0.440 -1.974 1.00 0.00 C ATOM 696 CG HIS A 48 -14.225 -1.163 -1.045 1.00 0.00 C ATOM 697 ND1 HIS A 48 -13.923 -1.410 0.277 1.00 0.00 N ATOM 698 CD2 HIS A 48 -15.454 -1.692 -1.254 1.00 0.00 C ATOM 699 CE1 HIS A 48 -14.924 -2.061 0.842 1.00 0.00 C ATOM 700 NE2 HIS A 48 -15.866 -2.244 -0.066 1.00 0.00 N ATOM 0 H HIS A 48 -14.254 -2.047 -3.582 1.00 0.00 H new ATOM 0 HA HIS A 48 -14.808 0.658 -3.039 1.00 0.00 H new ATOM 0 HB2 HIS A 48 -12.457 -1.089 -2.211 1.00 0.00 H new ATOM 0 HB3 HIS A 48 -12.896 0.434 -1.464 1.00 0.00 H new ATOM 0 HD2 HIS A 48 -16.007 -1.682 -2.182 1.00 0.00 H new ATOM 0 HE1 HIS A 48 -14.965 -2.388 1.871 1.00 0.00 H new ATOM 0 HE2 HIS A 48 -16.755 -2.718 0.090 1.00 0.00 H new ATOM 708 N HIS A 49 -13.187 2.100 -4.224 1.00 0.00 N ATOM 709 CA HIS A 49 -12.310 2.963 -5.008 1.00 0.00 C ATOM 710 C HIS A 49 -11.074 3.355 -4.204 1.00 0.00 C ATOM 711 O HIS A 49 -11.179 3.807 -3.063 1.00 0.00 O ATOM 712 CB HIS A 49 -13.060 4.217 -5.456 1.00 0.00 C ATOM 713 CG HIS A 49 -14.138 3.944 -6.459 1.00 0.00 C ATOM 714 ND1 HIS A 49 -15.387 4.525 -6.399 1.00 0.00 N ATOM 715 CD2 HIS A 49 -14.147 3.148 -7.554 1.00 0.00 C ATOM 716 CE1 HIS A 49 -16.118 4.097 -7.413 1.00 0.00 C ATOM 717 NE2 HIS A 49 -15.389 3.260 -8.129 1.00 0.00 N ATOM 0 H HIS A 49 -13.960 2.586 -3.770 1.00 0.00 H new ATOM 0 HA HIS A 49 -11.988 2.408 -5.889 1.00 0.00 H new ATOM 0 HB2 HIS A 49 -13.501 4.698 -4.583 1.00 0.00 H new ATOM 0 HB3 HIS A 49 -12.348 4.923 -5.883 1.00 0.00 H new ATOM 0 HD2 HIS A 49 -13.329 2.538 -7.909 1.00 0.00 H new ATOM 0 HE1 HIS A 49 -17.138 4.383 -7.621 1.00 0.00 H new ATOM 0 HE2 HIS A 49 -15.698 2.776 -8.972 1.00 0.00 H new ATOM 726 N THR A 50 -9.901 3.177 -4.805 1.00 0.00 N ATOM 727 CA THR A 50 -8.645 3.510 -4.145 1.00 0.00 C ATOM 728 C THR A 50 -7.839 4.509 -4.968 1.00 0.00 C ATOM 729 O THR A 50 -8.022 4.619 -6.180 1.00 0.00 O ATOM 730 CB THR A 50 -7.789 2.254 -3.900 1.00 0.00 C ATOM 731 OG1 THR A 50 -7.223 1.799 -5.135 1.00 0.00 O ATOM 732 CG2 THR A 50 -8.622 1.143 -3.279 1.00 0.00 C ATOM 0 H THR A 50 -9.795 2.804 -5.748 1.00 0.00 H new ATOM 0 HA THR A 50 -8.902 3.958 -3.185 1.00 0.00 H new ATOM 0 HB THR A 50 -6.989 2.516 -3.208 1.00 0.00 H new ATOM 0 HG1 THR A 50 -7.808 1.120 -5.532 1.00 0.00 H new ATOM 0 HG21 THR A 50 -7.995 0.266 -3.115 1.00 0.00 H new ATOM 0 HG22 THR A 50 -9.028 1.482 -2.326 1.00 0.00 H new ATOM 0 HG23 THR A 50 -9.441 0.884 -3.950 1.00 0.00 H new ATOM 740 N PHE A 51 -6.947 5.233 -4.302 1.00 0.00 N ATOM 741 CA PHE A 51 -6.112 6.224 -4.972 1.00 0.00 C ATOM 742 C PHE A 51 -4.642 6.027 -4.616 1.00 0.00 C ATOM 743 O PHE A 51 -4.295 5.608 -3.511 1.00 0.00 O ATOM 744 CB PHE A 51 -6.556 7.638 -4.591 1.00 0.00 C ATOM 745 CG PHE A 51 -7.954 7.966 -5.032 1.00 0.00 C ATOM 746 CD1 PHE A 51 -9.047 7.453 -4.353 1.00 0.00 C ATOM 747 CD2 PHE A 51 -8.175 8.788 -6.125 1.00 0.00 C ATOM 748 CE1 PHE A 51 -10.335 7.754 -4.755 1.00 0.00 C ATOM 749 CE2 PHE A 51 -9.460 9.093 -6.532 1.00 0.00 C ATOM 750 CZ PHE A 51 -10.542 8.574 -5.847 1.00 0.00 C ATOM 0 H PHE A 51 -6.783 5.153 -3.298 1.00 0.00 H new ATOM 0 HA PHE A 51 -6.228 6.092 -6.048 1.00 0.00 H new ATOM 0 HB2 PHE A 51 -6.488 7.752 -3.509 1.00 0.00 H new ATOM 0 HB3 PHE A 51 -5.866 8.358 -5.031 1.00 0.00 H new ATOM 0 HD1 PHE A 51 -8.891 6.810 -3.499 1.00 0.00 H new ATOM 0 HD2 PHE A 51 -7.333 9.195 -6.665 1.00 0.00 H new ATOM 0 HE1 PHE A 51 -11.178 7.348 -4.216 1.00 0.00 H new ATOM 0 HE2 PHE A 51 -9.618 9.736 -7.385 1.00 0.00 H new ATOM 0 HZ PHE A 51 -11.547 8.809 -6.165 1.00 0.00 H new ATOM 760 N PRO A 52 -3.755 6.336 -5.574 1.00 0.00 N ATOM 761 CA PRO A 52 -2.308 6.201 -5.385 1.00 0.00 C ATOM 762 C PRO A 52 -1.753 7.228 -4.404 1.00 0.00 C ATOM 763 O PRO A 52 -1.194 8.249 -4.806 1.00 0.00 O ATOM 764 CB PRO A 52 -1.743 6.442 -6.788 1.00 0.00 C ATOM 765 CG PRO A 52 -2.770 7.278 -7.470 1.00 0.00 C ATOM 766 CD PRO A 52 -4.097 6.840 -6.914 1.00 0.00 C ATOM 0 HA PRO A 52 -2.041 5.232 -4.963 1.00 0.00 H new ATOM 0 HB2 PRO A 52 -0.781 6.953 -6.745 1.00 0.00 H new ATOM 0 HB3 PRO A 52 -1.582 5.503 -7.317 1.00 0.00 H new ATOM 0 HG2 PRO A 52 -2.599 8.338 -7.281 1.00 0.00 H new ATOM 0 HG3 PRO A 52 -2.734 7.137 -8.550 1.00 0.00 H new ATOM 0 HD2 PRO A 52 -4.805 7.668 -6.864 1.00 0.00 H new ATOM 0 HD3 PRO A 52 -4.555 6.066 -7.530 1.00 0.00 H new