USER MOD reduce.3.24.130724 H: found=0, std=0, add=458, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 460 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 33 LYS NZ :NH3+ -163:sc= -2.2 (180deg=-0.26) USER MOD Set 1.2: A 35 LYS NZ :NH3+ 177:sc= -1.55 (180deg=-0.205) USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ 167:sc= -1.79 (180deg=-2) USER MOD Single : A 38 TYR OH : rot 34:sc= -1.66! USER MOD Single : A 41 LYS NZ :NH3+ -145:sc= -1.21 (180deg=-1.61) USER MOD Single : A 43 LYS NZ :NH3+ 168:sc= -0.0246 (180deg=-0.234) USER MOD Single : A 46 SER OG : rot 180:sc= 0 USER MOD Single : A 50 ASN : amide:sc= -2.92 K(o=-2.9,f=-3.6!) USER MOD Single : A 51 THR OG1 : rot 180:sc= 0 USER MOD Single : A 57 ASN :FLIP amide:sc= -0.273 F(o=-3.6!,f=-0.27) USER MOD Single : A 60 CYS SG : rot 180:sc= -1.79 USER MOD Single : A 69 GLN : amide:sc= -0.16 X(o=-0.16,f=-0.16) USER MOD Single : A 70 SER OG : rot 180:sc= 0 USER MOD Single : A 71 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 5 GLN : amide:sc= -2.73! C(o=-2.7!,f=-2.4!) USER MOD Single : B 6 THR OG1 : rot 46:sc= -0.651 USER MOD ----------------------------------------------------------------- ATOM 179 N GLU A 19 -10.880 -5.461 2.842 1.00 0.00 N ATOM 180 CA GLU A 19 -10.372 -6.780 2.472 1.00 0.00 C ATOM 181 C GLU A 19 -8.878 -6.751 2.159 1.00 0.00 C ATOM 182 O GLU A 19 -8.353 -5.749 1.675 1.00 0.00 O ATOM 183 CB GLU A 19 -11.136 -7.317 1.273 1.00 0.00 C ATOM 184 CG GLU A 19 -12.589 -7.632 1.581 1.00 0.00 C ATOM 185 CD GLU A 19 -12.752 -8.685 2.662 1.00 0.00 C ATOM 186 OE1 GLU A 19 -12.340 -8.429 3.813 1.00 0.00 O ATOM 187 OE2 GLU A 19 -13.295 -9.767 2.357 1.00 0.00 O ATOM 0 HA GLU A 19 -10.520 -7.437 3.329 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -11.093 -6.586 0.466 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -10.644 -8.220 0.912 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -13.095 -6.718 1.893 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -13.081 -7.974 0.671 1.00 0.00 H new ATOM 194 N GLU A 20 -8.204 -7.867 2.432 1.00 0.00 N ATOM 195 CA GLU A 20 -6.772 -7.988 2.172 1.00 0.00 C ATOM 196 C GLU A 20 -6.504 -8.230 0.688 1.00 0.00 C ATOM 197 O GLU A 20 -7.183 -9.035 0.050 1.00 0.00 O ATOM 198 CB GLU A 20 -6.179 -9.131 2.998 1.00 0.00 C ATOM 199 CG GLU A 20 -6.354 -8.953 4.497 1.00 0.00 C ATOM 200 CD GLU A 20 -5.885 -10.157 5.287 1.00 0.00 C ATOM 201 OE1 GLU A 20 -4.688 -10.503 5.193 1.00 0.00 O ATOM 202 OE2 GLU A 20 -6.716 -10.757 6.002 1.00 0.00 O ATOM 0 H GLU A 20 -8.629 -8.702 2.834 1.00 0.00 H new ATOM 0 HA GLU A 20 -6.296 -7.051 2.461 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -6.647 -10.068 2.695 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -5.116 -9.218 2.773 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -5.800 -8.072 4.821 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -7.405 -8.767 4.716 1.00 0.00 H new ATOM 209 N TYR A 21 -5.508 -7.535 0.146 1.00 0.00 N ATOM 210 CA TYR A 21 -5.145 -7.679 -1.261 1.00 0.00 C ATOM 211 C TYR A 21 -3.650 -7.941 -1.416 1.00 0.00 C ATOM 212 O TYR A 21 -2.831 -7.345 -0.716 1.00 0.00 O ATOM 213 CB TYR A 21 -5.531 -6.428 -2.057 1.00 0.00 C ATOM 214 CG TYR A 21 -7.015 -6.290 -2.319 1.00 0.00 C ATOM 215 CD1 TYR A 21 -7.925 -6.192 -1.275 1.00 0.00 C ATOM 216 CD2 TYR A 21 -7.504 -6.251 -3.620 1.00 0.00 C ATOM 217 CE1 TYR A 21 -9.279 -6.060 -1.517 1.00 0.00 C ATOM 218 CE2 TYR A 21 -8.856 -6.119 -3.870 1.00 0.00 C ATOM 219 CZ TYR A 21 -9.739 -6.025 -2.816 1.00 0.00 C ATOM 220 OH TYR A 21 -11.087 -5.894 -3.062 1.00 0.00 O ATOM 0 H TYR A 21 -4.937 -6.865 0.661 1.00 0.00 H new ATOM 0 HA TYR A 21 -5.696 -8.533 -1.655 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -5.186 -5.547 -1.516 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -5.005 -6.442 -3.012 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -7.568 -6.219 -0.256 1.00 0.00 H new ATOM 0 HD2 TYR A 21 -6.815 -6.325 -4.449 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -9.973 -5.985 -0.693 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -9.219 -6.090 -4.887 1.00 0.00 H new ATOM 0 HH TYR A 21 -11.244 -5.885 -4.029 1.00 0.00 H new ATOM 230 N VAL A 22 -3.305 -8.835 -2.340 1.00 0.00 N ATOM 231 CA VAL A 22 -1.910 -9.178 -2.595 1.00 0.00 C ATOM 232 C VAL A 22 -1.083 -7.930 -2.886 1.00 0.00 C ATOM 233 O VAL A 22 -1.546 -7.011 -3.562 1.00 0.00 O ATOM 234 CB VAL A 22 -1.778 -10.153 -3.782 1.00 0.00 C ATOM 235 CG1 VAL A 22 -0.324 -10.542 -4.000 1.00 0.00 C ATOM 236 CG2 VAL A 22 -2.641 -11.385 -3.559 1.00 0.00 C ATOM 0 H VAL A 22 -3.974 -9.335 -2.925 1.00 0.00 H new ATOM 0 HA VAL A 22 -1.533 -9.661 -1.693 1.00 0.00 H new ATOM 0 HB VAL A 22 -2.130 -9.649 -4.682 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -0.254 -11.230 -4.842 1.00 0.00 H new ATOM 0 HG12 VAL A 22 0.264 -9.649 -4.211 1.00 0.00 H new ATOM 0 HG13 VAL A 22 0.062 -11.026 -3.103 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -2.535 -12.062 -4.407 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -2.323 -11.892 -2.648 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -3.685 -11.086 -3.462 1.00 0.00 H new ATOM 246 N VAL A 23 0.141 -7.902 -2.369 1.00 0.00 N ATOM 247 CA VAL A 23 1.028 -6.763 -2.572 1.00 0.00 C ATOM 248 C VAL A 23 2.402 -7.207 -3.058 1.00 0.00 C ATOM 249 O VAL A 23 3.044 -8.061 -2.445 1.00 0.00 O ATOM 250 CB VAL A 23 1.193 -5.950 -1.274 1.00 0.00 C ATOM 251 CG1 VAL A 23 2.218 -4.843 -1.457 1.00 0.00 C ATOM 252 CG2 VAL A 23 -0.143 -5.376 -0.834 1.00 0.00 C ATOM 0 H VAL A 23 0.541 -8.654 -1.807 1.00 0.00 H new ATOM 0 HA VAL A 23 0.567 -6.136 -3.335 1.00 0.00 H new ATOM 0 HB VAL A 23 1.554 -6.620 -0.494 1.00 0.00 H new ATOM 0 HG11 VAL A 23 2.318 -4.282 -0.528 1.00 0.00 H new ATOM 0 HG12 VAL A 23 3.181 -5.279 -1.723 1.00 0.00 H new ATOM 0 HG13 VAL A 23 1.891 -4.173 -2.252 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -0.009 -4.805 0.084 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -0.533 -4.722 -1.614 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -0.847 -6.189 -0.656 1.00 0.00 H new ATOM 262 N GLU A 24 2.851 -6.612 -4.158 1.00 0.00 N ATOM 263 CA GLU A 24 4.154 -6.936 -4.723 1.00 0.00 C ATOM 264 C GLU A 24 5.261 -6.177 -3.997 1.00 0.00 C ATOM 265 O GLU A 24 6.219 -6.777 -3.510 1.00 0.00 O ATOM 266 CB GLU A 24 4.183 -6.604 -6.217 1.00 0.00 C ATOM 267 CG GLU A 24 5.511 -6.919 -6.887 1.00 0.00 C ATOM 268 CD GLU A 24 5.513 -6.588 -8.366 1.00 0.00 C ATOM 269 OE1 GLU A 24 4.685 -7.164 -9.103 1.00 0.00 O ATOM 270 OE2 GLU A 24 6.341 -5.754 -8.787 1.00 0.00 O ATOM 0 H GLU A 24 2.331 -5.903 -4.675 1.00 0.00 H new ATOM 0 HA GLU A 24 4.325 -8.005 -4.595 1.00 0.00 H new ATOM 0 HB2 GLU A 24 3.392 -7.160 -6.719 1.00 0.00 H new ATOM 0 HB3 GLU A 24 3.961 -5.545 -6.349 1.00 0.00 H new ATOM 0 HG2 GLU A 24 6.305 -6.359 -6.392 1.00 0.00 H new ATOM 0 HG3 GLU A 24 5.738 -7.977 -6.755 1.00 0.00 H new ATOM 277 N LYS A 25 5.117 -4.852 -3.930 1.00 0.00 N ATOM 278 CA LYS A 25 6.102 -3.998 -3.265 1.00 0.00 C ATOM 279 C LYS A 25 5.713 -2.528 -3.383 1.00 0.00 C ATOM 280 O LYS A 25 5.249 -2.089 -4.434 1.00 0.00 O ATOM 281 CB LYS A 25 7.488 -4.206 -3.882 1.00 0.00 C ATOM 282 CG LYS A 25 8.559 -3.295 -3.301 1.00 0.00 C ATOM 283 CD LYS A 25 9.906 -3.518 -3.969 1.00 0.00 C ATOM 284 CE LYS A 25 10.959 -2.561 -3.434 1.00 0.00 C ATOM 285 NZ LYS A 25 11.140 -2.699 -1.963 1.00 0.00 N ATOM 0 H LYS A 25 4.326 -4.347 -4.329 1.00 0.00 H new ATOM 0 HA LYS A 25 6.128 -4.274 -2.211 1.00 0.00 H new ATOM 0 HB2 LYS A 25 7.788 -5.244 -3.737 1.00 0.00 H new ATOM 0 HB3 LYS A 25 7.426 -4.039 -4.957 1.00 0.00 H new ATOM 0 HG2 LYS A 25 8.259 -2.255 -3.425 1.00 0.00 H new ATOM 0 HG3 LYS A 25 8.649 -3.476 -2.230 1.00 0.00 H new ATOM 0 HD2 LYS A 25 10.229 -4.546 -3.804 1.00 0.00 H new ATOM 0 HD3 LYS A 25 9.806 -3.385 -5.046 1.00 0.00 H new ATOM 0 HE2 LYS A 25 11.908 -2.749 -3.936 1.00 0.00 H new ATOM 0 HE3 LYS A 25 10.671 -1.536 -3.670 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 12.004 -2.200 -1.671 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 10.320 -2.288 -1.472 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 11.222 -3.706 -1.716 1.00 0.00 H new ATOM 299 N VAL A 26 5.912 -1.765 -2.307 1.00 0.00 N ATOM 300 CA VAL A 26 5.585 -0.345 -2.328 1.00 0.00 C ATOM 301 C VAL A 26 6.436 0.391 -3.343 1.00 0.00 C ATOM 302 O VAL A 26 7.653 0.213 -3.397 1.00 0.00 O ATOM 303 CB VAL A 26 5.781 0.344 -0.965 1.00 0.00 C ATOM 304 CG1 VAL A 26 4.777 -0.133 0.047 1.00 0.00 C ATOM 305 CG2 VAL A 26 7.170 0.120 -0.448 1.00 0.00 C ATOM 0 H VAL A 26 6.293 -2.103 -1.423 1.00 0.00 H new ATOM 0 HA VAL A 26 4.529 -0.297 -2.594 1.00 0.00 H new ATOM 0 HB VAL A 26 5.627 1.412 -1.120 1.00 0.00 H new ATOM 0 HG11 VAL A 26 4.947 0.376 0.996 1.00 0.00 H new ATOM 0 HG12 VAL A 26 3.770 0.088 -0.308 1.00 0.00 H new ATOM 0 HG13 VAL A 26 4.885 -1.209 0.187 1.00 0.00 H new ATOM 0 HG21 VAL A 26 7.284 0.616 0.516 1.00 0.00 H new ATOM 0 HG22 VAL A 26 7.346 -0.949 -0.329 1.00 0.00 H new ATOM 0 HG23 VAL A 26 7.892 0.530 -1.155 1.00 0.00 H new ATOM 315 N LEU A 27 5.795 1.229 -4.137 1.00 0.00 N ATOM 316 CA LEU A 27 6.503 2.003 -5.133 1.00 0.00 C ATOM 317 C LEU A 27 7.018 3.304 -4.533 1.00 0.00 C ATOM 318 O LEU A 27 7.900 3.944 -5.105 1.00 0.00 O ATOM 319 CB LEU A 27 5.615 2.292 -6.347 1.00 0.00 C ATOM 320 CG LEU A 27 5.223 1.074 -7.193 1.00 0.00 C ATOM 321 CD1 LEU A 27 6.459 0.329 -7.674 1.00 0.00 C ATOM 322 CD2 LEU A 27 4.308 0.144 -6.411 1.00 0.00 C ATOM 0 H LEU A 27 4.788 1.389 -4.110 1.00 0.00 H new ATOM 0 HA LEU A 27 7.354 1.411 -5.471 1.00 0.00 H new ATOM 0 HB2 LEU A 27 4.703 2.778 -5.999 1.00 0.00 H new ATOM 0 HB3 LEU A 27 6.131 3.006 -6.989 1.00 0.00 H new ATOM 0 HG LEU A 27 4.679 1.432 -8.067 1.00 0.00 H new ATOM 0 HD11 LEU A 27 6.156 -0.531 -8.272 1.00 0.00 H new ATOM 0 HD12 LEU A 27 7.072 0.995 -8.281 1.00 0.00 H new ATOM 0 HD13 LEU A 27 7.036 -0.012 -6.814 1.00 0.00 H new ATOM 0 HD21 LEU A 27 4.043 -0.712 -7.031 1.00 0.00 H new ATOM 0 HD22 LEU A 27 4.822 -0.202 -5.514 1.00 0.00 H new ATOM 0 HD23 LEU A 27 3.402 0.679 -6.126 1.00 0.00 H new ATOM 334 N ASP A 28 6.473 3.698 -3.372 1.00 0.00 N ATOM 335 CA ASP A 28 6.918 4.940 -2.732 1.00 0.00 C ATOM 336 C ASP A 28 6.238 5.165 -1.374 1.00 0.00 C ATOM 337 O ASP A 28 5.935 4.213 -0.657 1.00 0.00 O ATOM 338 CB ASP A 28 6.648 6.127 -3.667 1.00 0.00 C ATOM 339 CG ASP A 28 7.477 7.352 -3.323 1.00 0.00 C ATOM 340 OD1 ASP A 28 8.278 7.281 -2.367 1.00 0.00 O ATOM 341 OD2 ASP A 28 7.325 8.383 -4.011 1.00 0.00 O ATOM 0 H ASP A 28 5.744 3.190 -2.871 1.00 0.00 H new ATOM 0 HA ASP A 28 7.989 4.855 -2.545 1.00 0.00 H new ATOM 0 HB2 ASP A 28 6.859 5.829 -4.694 1.00 0.00 H new ATOM 0 HB3 ASP A 28 5.590 6.386 -3.621 1.00 0.00 H new ATOM 346 N ARG A 29 6.017 6.437 -1.030 1.00 0.00 N ATOM 347 CA ARG A 29 5.395 6.814 0.237 1.00 0.00 C ATOM 348 C ARG A 29 5.029 8.297 0.224 1.00 0.00 C ATOM 349 O ARG A 29 5.822 9.130 -0.214 1.00 0.00 O ATOM 350 CB ARG A 29 6.352 6.537 1.398 1.00 0.00 C ATOM 351 CG ARG A 29 5.862 7.072 2.735 1.00 0.00 C ATOM 352 CD ARG A 29 6.947 6.990 3.799 1.00 0.00 C ATOM 353 NE ARG A 29 8.133 7.765 3.435 1.00 0.00 N ATOM 354 CZ ARG A 29 8.133 9.085 3.268 1.00 0.00 C ATOM 355 NH1 ARG A 29 7.020 9.783 3.454 1.00 0.00 N ATOM 356 NH2 ARG A 29 9.249 9.712 2.924 1.00 0.00 N ATOM 0 H ARG A 29 6.264 7.230 -1.622 1.00 0.00 H new ATOM 0 HA ARG A 29 4.490 6.221 0.367 1.00 0.00 H new ATOM 0 HB2 ARG A 29 6.506 5.461 1.482 1.00 0.00 H new ATOM 0 HB3 ARG A 29 7.321 6.981 1.172 1.00 0.00 H new ATOM 0 HG2 ARG A 29 5.542 8.108 2.619 1.00 0.00 H new ATOM 0 HG3 ARG A 29 4.990 6.503 3.058 1.00 0.00 H new ATOM 0 HD2 ARG A 29 6.553 7.355 4.747 1.00 0.00 H new ATOM 0 HD3 ARG A 29 7.228 5.948 3.951 1.00 0.00 H new ATOM 0 HE ARG A 29 9.011 7.264 3.301 1.00 0.00 H new ATOM 0 HH11 ARG A 29 6.159 9.308 3.726 1.00 0.00 H new ATOM 0 HH12 ARG A 29 7.025 10.795 3.325 1.00 0.00 H new ATOM 0 HH21 ARG A 29 10.110 9.182 2.787 1.00 0.00 H new ATOM 0 HH22 ARG A 29 9.247 10.724 2.796 1.00 0.00 H new ATOM 370 N ARG A 30 3.832 8.627 0.705 1.00 0.00 N ATOM 371 CA ARG A 30 3.394 10.022 0.738 1.00 0.00 C ATOM 372 C ARG A 30 2.337 10.263 1.813 1.00 0.00 C ATOM 373 O ARG A 30 1.457 9.431 2.034 1.00 0.00 O ATOM 374 CB ARG A 30 2.846 10.448 -0.627 1.00 0.00 C ATOM 375 CG ARG A 30 1.583 9.709 -1.035 1.00 0.00 C ATOM 376 CD ARG A 30 1.028 10.235 -2.349 1.00 0.00 C ATOM 377 NE ARG A 30 -0.210 9.557 -2.726 1.00 0.00 N ATOM 378 CZ ARG A 30 -0.922 9.864 -3.806 1.00 0.00 C ATOM 379 NH1 ARG A 30 -0.528 10.843 -4.610 1.00 0.00 N ATOM 380 NH2 ARG A 30 -2.033 9.193 -4.082 1.00 0.00 N ATOM 0 H ARG A 30 3.156 7.958 1.073 1.00 0.00 H new ATOM 0 HA ARG A 30 4.268 10.625 0.982 1.00 0.00 H new ATOM 0 HB2 ARG A 30 2.640 11.518 -0.608 1.00 0.00 H new ATOM 0 HB3 ARG A 30 3.613 10.284 -1.384 1.00 0.00 H new ATOM 0 HG2 ARG A 30 1.798 8.645 -1.130 1.00 0.00 H new ATOM 0 HG3 ARG A 30 0.831 9.814 -0.253 1.00 0.00 H new ATOM 0 HD2 ARG A 30 0.844 11.306 -2.263 1.00 0.00 H new ATOM 0 HD3 ARG A 30 1.770 10.101 -3.136 1.00 0.00 H new ATOM 0 HE ARG A 30 -0.548 8.805 -2.126 1.00 0.00 H new ATOM 0 HH11 ARG A 30 0.324 11.363 -4.401 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -1.077 11.075 -5.438 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -2.341 8.441 -3.465 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -2.579 9.429 -4.911 1.00 0.00 H new ATOM 394 N VAL A 31 2.427 11.419 2.465 1.00 0.00 N ATOM 395 CA VAL A 31 1.476 11.799 3.504 1.00 0.00 C ATOM 396 C VAL A 31 0.630 12.980 3.036 1.00 0.00 C ATOM 397 O VAL A 31 1.152 13.924 2.441 1.00 0.00 O ATOM 398 CB VAL A 31 2.195 12.176 4.815 1.00 0.00 C ATOM 399 CG1 VAL A 31 1.188 12.543 5.895 1.00 0.00 C ATOM 400 CG2 VAL A 31 3.093 11.038 5.278 1.00 0.00 C ATOM 0 H VAL A 31 3.154 12.113 2.290 1.00 0.00 H new ATOM 0 HA VAL A 31 0.835 10.938 3.696 1.00 0.00 H new ATOM 0 HB VAL A 31 2.820 13.049 4.625 1.00 0.00 H new ATOM 0 HG11 VAL A 31 1.717 12.806 6.811 1.00 0.00 H new ATOM 0 HG12 VAL A 31 0.592 13.393 5.563 1.00 0.00 H new ATOM 0 HG13 VAL A 31 0.532 11.693 6.085 1.00 0.00 H new ATOM 0 HG21 VAL A 31 3.592 11.322 6.204 1.00 0.00 H new ATOM 0 HG22 VAL A 31 2.491 10.146 5.449 1.00 0.00 H new ATOM 0 HG23 VAL A 31 3.840 10.830 4.512 1.00 0.00 H new ATOM 410 N VAL A 32 -0.675 12.929 3.299 1.00 0.00 N ATOM 411 CA VAL A 32 -1.567 14.008 2.883 1.00 0.00 C ATOM 412 C VAL A 32 -1.968 14.885 4.064 1.00 0.00 C ATOM 413 O VAL A 32 -2.068 16.105 3.934 1.00 0.00 O ATOM 414 CB VAL A 32 -2.835 13.467 2.192 1.00 0.00 C ATOM 415 CG1 VAL A 32 -2.469 12.698 0.933 1.00 0.00 C ATOM 416 CG2 VAL A 32 -3.639 12.592 3.141 1.00 0.00 C ATOM 0 H VAL A 32 -1.133 12.162 3.792 1.00 0.00 H new ATOM 0 HA VAL A 32 -1.010 14.611 2.166 1.00 0.00 H new ATOM 0 HB VAL A 32 -3.456 14.316 1.908 1.00 0.00 H new ATOM 0 HG11 VAL A 32 -3.376 12.324 0.459 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -1.945 13.359 0.243 1.00 0.00 H new ATOM 0 HG13 VAL A 32 -1.823 11.859 1.194 1.00 0.00 H new ATOM 0 HG21 VAL A 32 -4.528 12.223 2.630 1.00 0.00 H new ATOM 0 HG22 VAL A 32 -3.029 11.748 3.463 1.00 0.00 H new ATOM 0 HG23 VAL A 32 -3.937 13.177 4.011 1.00 0.00 H new ATOM 426 N LYS A 33 -2.199 14.255 5.210 1.00 0.00 N ATOM 427 CA LYS A 33 -2.594 14.979 6.411 1.00 0.00 C ATOM 428 C LYS A 33 -2.505 14.080 7.640 1.00 0.00 C ATOM 429 O LYS A 33 -3.411 14.053 8.473 1.00 0.00 O ATOM 430 CB LYS A 33 -4.015 15.524 6.252 1.00 0.00 C ATOM 431 CG LYS A 33 -5.063 14.448 6.003 1.00 0.00 C ATOM 432 CD LYS A 33 -6.427 15.062 5.729 1.00 0.00 C ATOM 433 CE LYS A 33 -7.492 13.996 5.529 1.00 0.00 C ATOM 434 NZ LYS A 33 -7.667 13.151 6.742 1.00 0.00 N ATOM 0 H LYS A 33 -2.120 13.245 5.332 1.00 0.00 H new ATOM 0 HA LYS A 33 -1.908 15.815 6.551 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -4.284 16.078 7.151 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -4.032 16.232 5.424 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -4.762 13.832 5.156 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -5.125 13.790 6.869 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -6.710 15.707 6.561 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -6.371 15.692 4.841 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -8.440 14.472 5.279 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -7.219 13.365 4.683 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -8.172 12.278 6.487 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -6.735 12.910 7.134 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -8.217 13.674 7.453 1.00 0.00 H new ATOM 448 N GLY A 34 -1.401 13.346 7.744 1.00 0.00 N ATOM 449 CA GLY A 34 -1.208 12.456 8.872 1.00 0.00 C ATOM 450 C GLY A 34 -1.102 11.003 8.456 1.00 0.00 C ATOM 451 O GLY A 34 -0.349 10.234 9.053 1.00 0.00 O ATOM 0 H GLY A 34 -0.638 13.352 7.067 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -0.303 12.744 9.407 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -2.039 12.571 9.567 1.00 0.00 H new ATOM 455 N LYS A 35 -1.859 10.624 7.431 1.00 0.00 N ATOM 456 CA LYS A 35 -1.847 9.255 6.941 1.00 0.00 C ATOM 457 C LYS A 35 -0.672 9.022 6.002 1.00 0.00 C ATOM 458 O LYS A 35 -0.306 9.898 5.218 1.00 0.00 O ATOM 459 CB LYS A 35 -3.160 8.942 6.236 1.00 0.00 C ATOM 460 CG LYS A 35 -3.514 9.936 5.147 1.00 0.00 C ATOM 461 CD LYS A 35 -4.841 9.595 4.492 1.00 0.00 C ATOM 462 CE LYS A 35 -5.978 9.571 5.503 1.00 0.00 C ATOM 463 NZ LYS A 35 -6.144 10.883 6.186 1.00 0.00 N ATOM 0 H LYS A 35 -2.488 11.248 6.925 1.00 0.00 H new ATOM 0 HA LYS A 35 -1.734 8.586 7.794 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -3.101 7.944 5.801 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -3.963 8.921 6.973 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -3.563 10.939 5.571 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -2.727 9.947 4.393 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -5.061 10.326 3.714 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -4.767 8.623 4.004 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -6.907 9.305 4.998 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -5.786 8.797 6.246 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -6.960 10.839 6.829 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -5.286 11.102 6.731 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -6.302 11.626 5.476 1.00 0.00 H new ATOM 477 N VAL A 36 -0.083 7.836 6.091 1.00 0.00 N ATOM 478 CA VAL A 36 1.056 7.483 5.255 1.00 0.00 C ATOM 479 C VAL A 36 0.672 6.418 4.232 1.00 0.00 C ATOM 480 O VAL A 36 0.740 5.223 4.517 1.00 0.00 O ATOM 481 CB VAL A 36 2.230 6.954 6.102 1.00 0.00 C ATOM 482 CG1 VAL A 36 3.541 7.088 5.344 1.00 0.00 C ATOM 483 CG2 VAL A 36 2.296 7.667 7.444 1.00 0.00 C ATOM 0 H VAL A 36 -0.376 7.102 6.735 1.00 0.00 H new ATOM 0 HA VAL A 36 1.366 8.392 4.739 1.00 0.00 H new ATOM 0 HB VAL A 36 2.061 5.895 6.297 1.00 0.00 H new ATOM 0 HG11 VAL A 36 4.357 6.709 5.959 1.00 0.00 H new ATOM 0 HG12 VAL A 36 3.487 6.514 4.419 1.00 0.00 H new ATOM 0 HG13 VAL A 36 3.720 8.137 5.110 1.00 0.00 H new ATOM 0 HG21 VAL A 36 3.133 7.276 8.023 1.00 0.00 H new ATOM 0 HG22 VAL A 36 2.435 8.736 7.282 1.00 0.00 H new ATOM 0 HG23 VAL A 36 1.368 7.501 7.990 1.00 0.00 H new ATOM 493 N GLU A 37 0.267 6.852 3.042 1.00 0.00 N ATOM 494 CA GLU A 37 -0.128 5.921 1.991 1.00 0.00 C ATOM 495 C GLU A 37 1.070 5.506 1.143 1.00 0.00 C ATOM 496 O GLU A 37 1.808 6.346 0.629 1.00 0.00 O ATOM 497 CB GLU A 37 -1.213 6.544 1.110 1.00 0.00 C ATOM 498 CG GLU A 37 -0.799 7.858 0.474 1.00 0.00 C ATOM 499 CD GLU A 37 -1.941 8.538 -0.256 1.00 0.00 C ATOM 500 OE1 GLU A 37 -2.489 7.931 -1.199 1.00 0.00 O ATOM 501 OE2 GLU A 37 -2.287 9.680 0.116 1.00 0.00 O ATOM 0 H GLU A 37 0.204 7.836 2.783 1.00 0.00 H new ATOM 0 HA GLU A 37 -0.530 5.026 2.467 1.00 0.00 H new ATOM 0 HB2 GLU A 37 -1.481 5.838 0.324 1.00 0.00 H new ATOM 0 HB3 GLU A 37 -2.108 6.707 1.711 1.00 0.00 H new ATOM 0 HG2 GLU A 37 -0.417 8.526 1.246 1.00 0.00 H new ATOM 0 HG3 GLU A 37 0.018 7.678 -0.225 1.00 0.00 H new ATOM 508 N TYR A 38 1.249 4.197 1.003 1.00 0.00 N ATOM 509 CA TYR A 38 2.346 3.642 0.218 1.00 0.00 C ATOM 510 C TYR A 38 1.849 3.110 -1.119 1.00 0.00 C ATOM 511 O TYR A 38 0.943 2.278 -1.166 1.00 0.00 O ATOM 512 CB TYR A 38 3.040 2.517 0.986 1.00 0.00 C ATOM 513 CG TYR A 38 3.980 2.999 2.068 1.00 0.00 C ATOM 514 CD1 TYR A 38 3.504 3.634 3.207 1.00 0.00 C ATOM 515 CD2 TYR A 38 5.351 2.809 1.947 1.00 0.00 C ATOM 516 CE1 TYR A 38 4.370 4.068 4.191 1.00 0.00 C ATOM 517 CE2 TYR A 38 6.221 3.240 2.929 1.00 0.00 C ATOM 518 CZ TYR A 38 5.725 3.869 4.048 1.00 0.00 C ATOM 519 OH TYR A 38 6.587 4.297 5.032 1.00 0.00 O ATOM 0 H TYR A 38 0.643 3.495 1.427 1.00 0.00 H new ATOM 0 HA TYR A 38 3.058 4.446 0.033 1.00 0.00 H new ATOM 0 HB2 TYR A 38 2.281 1.877 1.437 1.00 0.00 H new ATOM 0 HB3 TYR A 38 3.599 1.901 0.281 1.00 0.00 H new ATOM 0 HD1 TYR A 38 2.442 3.791 3.325 1.00 0.00 H new ATOM 0 HD2 TYR A 38 5.743 2.316 1.070 1.00 0.00 H new ATOM 0 HE1 TYR A 38 3.985 4.562 5.071 1.00 0.00 H new ATOM 0 HE2 TYR A 38 7.284 3.084 2.819 1.00 0.00 H new ATOM 0 HH TYR A 38 6.158 4.199 5.908 1.00 0.00 H new ATOM 529 N LEU A 39 2.463 3.575 -2.203 1.00 0.00 N ATOM 530 CA LEU A 39 2.093 3.120 -3.535 1.00 0.00 C ATOM 531 C LEU A 39 2.303 1.616 -3.612 1.00 0.00 C ATOM 532 O LEU A 39 3.225 1.096 -2.993 1.00 0.00 O ATOM 533 CB LEU A 39 2.922 3.850 -4.596 1.00 0.00 C ATOM 534 CG LEU A 39 2.532 3.563 -6.047 1.00 0.00 C ATOM 535 CD1 LEU A 39 1.030 3.659 -6.221 1.00 0.00 C ATOM 536 CD2 LEU A 39 3.232 4.531 -6.987 1.00 0.00 C ATOM 0 H LEU A 39 3.215 4.263 -2.184 1.00 0.00 H new ATOM 0 HA LEU A 39 1.044 3.345 -3.728 1.00 0.00 H new ATOM 0 HB2 LEU A 39 2.840 4.923 -4.421 1.00 0.00 H new ATOM 0 HB3 LEU A 39 3.970 3.584 -4.460 1.00 0.00 H new ATOM 0 HG LEU A 39 2.847 2.549 -6.293 1.00 0.00 H new ATOM 0 HD11 LEU A 39 0.770 3.452 -7.259 1.00 0.00 H new ATOM 0 HD12 LEU A 39 0.541 2.932 -5.573 1.00 0.00 H new ATOM 0 HD13 LEU A 39 0.697 4.662 -5.957 1.00 0.00 H new ATOM 0 HD21 LEU A 39 2.943 4.313 -8.015 1.00 0.00 H new ATOM 0 HD22 LEU A 39 2.944 5.552 -6.738 1.00 0.00 H new ATOM 0 HD23 LEU A 39 4.312 4.423 -6.883 1.00 0.00 H new ATOM 548 N LEU A 40 1.432 0.905 -4.323 1.00 0.00 N ATOM 549 CA LEU A 40 1.552 -0.548 -4.394 1.00 0.00 C ATOM 550 C LEU A 40 1.135 -1.114 -5.746 1.00 0.00 C ATOM 551 O LEU A 40 0.077 -0.780 -6.277 1.00 0.00 O ATOM 552 CB LEU A 40 0.703 -1.179 -3.285 1.00 0.00 C ATOM 553 CG LEU A 40 1.158 -0.841 -1.864 1.00 0.00 C ATOM 554 CD1 LEU A 40 0.121 -1.240 -0.837 1.00 0.00 C ATOM 555 CD2 LEU A 40 2.460 -1.537 -1.550 1.00 0.00 C ATOM 0 H LEU A 40 0.652 1.300 -4.848 1.00 0.00 H new ATOM 0 HA LEU A 40 2.606 -0.794 -4.261 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -0.331 -0.855 -3.408 1.00 0.00 H new ATOM 0 HB3 LEU A 40 0.715 -2.262 -3.408 1.00 0.00 H new ATOM 0 HG LEU A 40 1.295 0.239 -1.816 1.00 0.00 H new ATOM 0 HD11 LEU A 40 0.479 -0.984 0.160 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -0.810 -0.709 -1.035 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -0.054 -2.314 -0.895 1.00 0.00 H new ATOM 0 HD21 LEU A 40 2.771 -1.287 -0.536 1.00 0.00 H new ATOM 0 HD22 LEU A 40 2.325 -2.615 -1.633 1.00 0.00 H new ATOM 0 HD23 LEU A 40 3.225 -1.212 -2.255 1.00 0.00 H new ATOM 567 N LYS A 41 1.975 -2.003 -6.276 1.00 0.00 N ATOM 568 CA LYS A 41 1.702 -2.660 -7.548 1.00 0.00 C ATOM 569 C LYS A 41 0.848 -3.897 -7.289 1.00 0.00 C ATOM 570 O LYS A 41 1.363 -4.953 -6.920 1.00 0.00 O ATOM 571 CB LYS A 41 3.019 -3.037 -8.239 1.00 0.00 C ATOM 572 CG LYS A 41 2.872 -3.440 -9.703 1.00 0.00 C ATOM 573 CD LYS A 41 2.199 -4.795 -9.863 1.00 0.00 C ATOM 574 CE LYS A 41 2.075 -5.185 -11.328 1.00 0.00 C ATOM 575 NZ LYS A 41 1.260 -4.205 -12.097 1.00 0.00 N ATOM 0 H LYS A 41 2.853 -2.284 -5.840 1.00 0.00 H new ATOM 0 HA LYS A 41 1.160 -1.984 -8.209 1.00 0.00 H new ATOM 0 HB2 LYS A 41 3.703 -2.191 -8.175 1.00 0.00 H new ATOM 0 HB3 LYS A 41 3.478 -3.861 -7.693 1.00 0.00 H new ATOM 0 HG2 LYS A 41 2.290 -2.683 -10.229 1.00 0.00 H new ATOM 0 HG3 LYS A 41 3.856 -3.468 -10.171 1.00 0.00 H new ATOM 0 HD2 LYS A 41 2.774 -5.553 -9.331 1.00 0.00 H new ATOM 0 HD3 LYS A 41 1.209 -4.767 -9.408 1.00 0.00 H new ATOM 0 HE2 LYS A 41 3.069 -5.256 -11.770 1.00 0.00 H new ATOM 0 HE3 LYS A 41 1.621 -6.173 -11.403 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 0.712 -4.705 -12.825 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 0.610 -3.712 -11.452 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 1.888 -3.512 -12.552 1.00 0.00 H new ATOM 589 N TRP A 42 -0.460 -3.749 -7.449 1.00 0.00 N ATOM 590 CA TRP A 42 -1.391 -4.841 -7.198 1.00 0.00 C ATOM 591 C TRP A 42 -1.334 -5.910 -8.285 1.00 0.00 C ATOM 592 O TRP A 42 -1.293 -5.605 -9.477 1.00 0.00 O ATOM 593 CB TRP A 42 -2.808 -4.287 -7.057 1.00 0.00 C ATOM 594 CG TRP A 42 -2.870 -3.126 -6.114 1.00 0.00 C ATOM 595 CD1 TRP A 42 -2.825 -1.800 -6.438 1.00 0.00 C ATOM 596 CD2 TRP A 42 -2.945 -3.187 -4.685 1.00 0.00 C ATOM 597 NE1 TRP A 42 -2.879 -1.034 -5.300 1.00 0.00 N ATOM 598 CE2 TRP A 42 -2.952 -1.862 -4.211 1.00 0.00 C ATOM 599 CE3 TRP A 42 -3.013 -4.234 -3.761 1.00 0.00 C ATOM 600 CZ2 TRP A 42 -3.020 -1.559 -2.855 1.00 0.00 C ATOM 601 CZ3 TRP A 42 -3.081 -3.930 -2.414 1.00 0.00 C ATOM 602 CH2 TRP A 42 -3.083 -2.602 -1.972 1.00 0.00 C ATOM 0 H TRP A 42 -0.901 -2.881 -7.752 1.00 0.00 H new ATOM 0 HA TRP A 42 -1.096 -5.325 -6.267 1.00 0.00 H new ATOM 0 HB2 TRP A 42 -3.174 -3.978 -8.036 1.00 0.00 H new ATOM 0 HB3 TRP A 42 -3.471 -5.076 -6.703 1.00 0.00 H new ATOM 0 HD1 TRP A 42 -2.757 -1.411 -7.443 1.00 0.00 H new ATOM 0 HE1 TRP A 42 -2.867 -0.015 -5.270 1.00 0.00 H new ATOM 0 HE3 TRP A 42 -3.012 -5.262 -4.093 1.00 0.00 H new ATOM 0 HZ2 TRP A 42 -3.023 -0.535 -2.511 1.00 0.00 H new ATOM 0 HZ3 TRP A 42 -3.133 -4.730 -1.691 1.00 0.00 H new ATOM 0 HH2 TRP A 42 -3.135 -2.397 -0.913 1.00 0.00 H new ATOM 613 N LYS A 43 -1.331 -7.167 -7.850 1.00 0.00 N ATOM 614 CA LYS A 43 -1.280 -8.309 -8.758 1.00 0.00 C ATOM 615 C LYS A 43 -2.553 -8.403 -9.595 1.00 0.00 C ATOM 616 O LYS A 43 -3.652 -8.140 -9.104 1.00 0.00 O ATOM 617 CB LYS A 43 -1.084 -9.601 -7.961 1.00 0.00 C ATOM 618 CG LYS A 43 -1.077 -10.859 -8.816 1.00 0.00 C ATOM 619 CD LYS A 43 -0.989 -12.116 -7.961 1.00 0.00 C ATOM 620 CE LYS A 43 -2.189 -12.250 -7.035 1.00 0.00 C ATOM 621 NZ LYS A 43 -3.472 -12.290 -7.790 1.00 0.00 N ATOM 0 H LYS A 43 -1.364 -7.422 -6.863 1.00 0.00 H new ATOM 0 HA LYS A 43 -0.437 -8.169 -9.434 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -0.143 -9.540 -7.415 1.00 0.00 H new ATOM 0 HB3 LYS A 43 -1.878 -9.682 -7.219 1.00 0.00 H new ATOM 0 HG2 LYS A 43 -1.982 -10.893 -9.422 1.00 0.00 H new ATOM 0 HG3 LYS A 43 -0.233 -10.827 -9.505 1.00 0.00 H new ATOM 0 HD2 LYS A 43 -0.928 -12.992 -8.607 1.00 0.00 H new ATOM 0 HD3 LYS A 43 -0.074 -12.091 -7.370 1.00 0.00 H new ATOM 0 HE2 LYS A 43 -2.089 -13.158 -6.441 1.00 0.00 H new ATOM 0 HE3 LYS A 43 -2.204 -11.413 -6.337 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 -4.240 -12.583 -7.153 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 -3.680 -11.345 -8.172 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 -3.393 -12.970 -8.573 1.00 0.00 H new ATOM 635 N GLY A 44 -2.395 -8.783 -10.860 1.00 0.00 N ATOM 636 CA GLY A 44 -3.535 -8.910 -11.751 1.00 0.00 C ATOM 637 C GLY A 44 -4.009 -7.573 -12.285 1.00 0.00 C ATOM 638 O GLY A 44 -4.195 -7.412 -13.492 1.00 0.00 O ATOM 0 H GLY A 44 -1.495 -9.006 -11.285 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -3.268 -9.557 -12.587 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -4.354 -9.396 -11.221 1.00 0.00 H new ATOM 642 N PHE A 45 -4.202 -6.612 -11.388 1.00 0.00 N ATOM 643 CA PHE A 45 -4.651 -5.282 -11.779 1.00 0.00 C ATOM 644 C PHE A 45 -3.606 -4.602 -12.655 1.00 0.00 C ATOM 645 O PHE A 45 -2.405 -4.743 -12.420 1.00 0.00 O ATOM 646 CB PHE A 45 -4.942 -4.422 -10.544 1.00 0.00 C ATOM 647 CG PHE A 45 -6.121 -4.893 -9.733 1.00 0.00 C ATOM 648 CD1 PHE A 45 -6.194 -6.199 -9.274 1.00 0.00 C ATOM 649 CD2 PHE A 45 -7.157 -4.023 -9.429 1.00 0.00 C ATOM 650 CE1 PHE A 45 -7.276 -6.628 -8.529 1.00 0.00 C ATOM 651 CE2 PHE A 45 -8.240 -4.446 -8.684 1.00 0.00 C ATOM 652 CZ PHE A 45 -8.300 -5.751 -8.234 1.00 0.00 C ATOM 0 H PHE A 45 -4.054 -6.730 -10.386 1.00 0.00 H new ATOM 0 HA PHE A 45 -5.572 -5.390 -12.351 1.00 0.00 H new ATOM 0 HB2 PHE A 45 -4.058 -4.409 -9.907 1.00 0.00 H new ATOM 0 HB3 PHE A 45 -5.120 -3.395 -10.863 1.00 0.00 H new ATOM 0 HD1 PHE A 45 -5.395 -6.890 -9.501 1.00 0.00 H new ATOM 0 HD2 PHE A 45 -7.116 -3.002 -9.779 1.00 0.00 H new ATOM 0 HE1 PHE A 45 -7.320 -7.648 -8.178 1.00 0.00 H new ATOM 0 HE2 PHE A 45 -9.039 -3.757 -8.453 1.00 0.00 H new ATOM 0 HZ PHE A 45 -9.147 -6.084 -7.652 1.00 0.00 H new ATOM 662 N SER A 46 -4.068 -3.872 -13.665 1.00 0.00 N ATOM 663 CA SER A 46 -3.171 -3.174 -14.579 1.00 0.00 C ATOM 664 C SER A 46 -2.142 -2.355 -13.806 1.00 0.00 C ATOM 665 O SER A 46 -2.464 -1.736 -12.791 1.00 0.00 O ATOM 666 CB SER A 46 -3.969 -2.266 -15.517 1.00 0.00 C ATOM 667 OG SER A 46 -4.894 -3.016 -16.286 1.00 0.00 O ATOM 0 H SER A 46 -5.059 -3.748 -13.871 1.00 0.00 H new ATOM 0 HA SER A 46 -2.643 -3.919 -15.174 1.00 0.00 H new ATOM 0 HB2 SER A 46 -4.501 -1.513 -14.935 1.00 0.00 H new ATOM 0 HB3 SER A 46 -3.287 -1.733 -16.180 1.00 0.00 H new ATOM 0 HG SER A 46 -5.393 -2.414 -16.876 1.00 0.00 H new ATOM 673 N ASP A 47 -0.903 -2.370 -14.286 1.00 0.00 N ATOM 674 CA ASP A 47 0.183 -1.640 -13.638 1.00 0.00 C ATOM 675 C ASP A 47 -0.199 -0.181 -13.412 1.00 0.00 C ATOM 676 O ASP A 47 0.003 0.359 -12.326 1.00 0.00 O ATOM 677 CB ASP A 47 1.453 -1.725 -14.488 1.00 0.00 C ATOM 678 CG ASP A 47 2.652 -1.078 -13.818 1.00 0.00 C ATOM 679 OD1 ASP A 47 2.510 -0.604 -12.671 1.00 0.00 O ATOM 680 OD2 ASP A 47 3.735 -1.052 -14.440 1.00 0.00 O ATOM 0 H ASP A 47 -0.624 -2.881 -15.124 1.00 0.00 H new ATOM 0 HA ASP A 47 0.371 -2.098 -12.667 1.00 0.00 H new ATOM 0 HB2 ASP A 47 1.678 -2.771 -14.694 1.00 0.00 H new ATOM 0 HB3 ASP A 47 1.275 -1.242 -15.449 1.00 0.00 H new ATOM 685 N GLU A 48 -0.754 0.448 -14.440 1.00 0.00 N ATOM 686 CA GLU A 48 -1.165 1.842 -14.354 1.00 0.00 C ATOM 687 C GLU A 48 -2.163 2.056 -13.219 1.00 0.00 C ATOM 688 O GLU A 48 -2.209 3.128 -12.614 1.00 0.00 O ATOM 689 CB GLU A 48 -1.779 2.285 -15.681 1.00 0.00 C ATOM 690 CG GLU A 48 -2.976 1.450 -16.108 1.00 0.00 C ATOM 691 CD GLU A 48 -3.560 1.897 -17.434 1.00 0.00 C ATOM 692 OE1 GLU A 48 -3.028 2.861 -18.024 1.00 0.00 O ATOM 693 OE2 GLU A 48 -4.550 1.282 -17.883 1.00 0.00 O ATOM 0 H GLU A 48 -0.930 0.013 -15.345 1.00 0.00 H new ATOM 0 HA GLU A 48 -0.281 2.445 -14.144 1.00 0.00 H new ATOM 0 HB2 GLU A 48 -2.085 3.328 -15.600 1.00 0.00 H new ATOM 0 HB3 GLU A 48 -1.017 2.236 -16.459 1.00 0.00 H new ATOM 0 HG2 GLU A 48 -2.676 0.405 -16.182 1.00 0.00 H new ATOM 0 HG3 GLU A 48 -3.746 1.507 -15.339 1.00 0.00 H new ATOM 700 N ASP A 49 -2.970 1.034 -12.946 1.00 0.00 N ATOM 701 CA ASP A 49 -3.978 1.109 -11.897 1.00 0.00 C ATOM 702 C ASP A 49 -3.374 0.975 -10.496 1.00 0.00 C ATOM 703 O ASP A 49 -3.967 0.344 -9.621 1.00 0.00 O ATOM 704 CB ASP A 49 -5.030 0.023 -12.116 1.00 0.00 C ATOM 705 CG ASP A 49 -5.855 0.261 -13.367 1.00 0.00 C ATOM 706 OD1 ASP A 49 -5.264 0.328 -14.463 1.00 0.00 O ATOM 707 OD2 ASP A 49 -7.092 0.380 -13.247 1.00 0.00 O ATOM 0 H ASP A 49 -2.944 0.142 -13.440 1.00 0.00 H new ATOM 0 HA ASP A 49 -4.439 2.095 -11.957 1.00 0.00 H new ATOM 0 HB2 ASP A 49 -4.538 -0.947 -12.188 1.00 0.00 H new ATOM 0 HB3 ASP A 49 -5.691 -0.018 -11.250 1.00 0.00 H new ATOM 712 N ASN A 50 -2.209 1.583 -10.276 1.00 0.00 N ATOM 713 CA ASN A 50 -1.567 1.533 -8.964 1.00 0.00 C ATOM 714 C ASN A 50 -2.379 2.326 -7.946 1.00 0.00 C ATOM 715 O ASN A 50 -2.950 3.367 -8.274 1.00 0.00 O ATOM 716 CB ASN A 50 -0.135 2.071 -9.027 1.00 0.00 C ATOM 717 CG ASN A 50 0.829 1.092 -9.669 1.00 0.00 C ATOM 718 OD1 ASN A 50 0.931 -0.061 -9.249 1.00 0.00 O ATOM 719 ND2 ASN A 50 1.552 1.550 -10.684 1.00 0.00 N ATOM 0 H ASN A 50 -1.695 2.111 -10.982 1.00 0.00 H new ATOM 0 HA ASN A 50 -1.525 0.490 -8.652 1.00 0.00 H new ATOM 0 HB2 ASN A 50 -0.126 3.005 -9.589 1.00 0.00 H new ATOM 0 HB3 ASN A 50 0.207 2.303 -8.018 1.00 0.00 H new ATOM 0 HD21 ASN A 50 2.224 0.939 -11.148 1.00 0.00 H new ATOM 0 HD22 ASN A 50 1.435 2.513 -11.000 1.00 0.00 H new ATOM 726 N THR A 51 -2.442 1.826 -6.715 1.00 0.00 N ATOM 727 CA THR A 51 -3.203 2.493 -5.666 1.00 0.00 C ATOM 728 C THR A 51 -2.437 2.531 -4.346 1.00 0.00 C ATOM 729 O THR A 51 -1.964 1.504 -3.857 1.00 0.00 O ATOM 730 CB THR A 51 -4.558 1.793 -5.442 1.00 0.00 C ATOM 731 OG1 THR A 51 -5.322 1.806 -6.653 1.00 0.00 O ATOM 732 CG2 THR A 51 -5.350 2.474 -4.335 1.00 0.00 C ATOM 0 H THR A 51 -1.978 0.966 -6.422 1.00 0.00 H new ATOM 0 HA THR A 51 -3.370 3.517 -6.001 1.00 0.00 H new ATOM 0 HB THR A 51 -4.360 0.763 -5.144 1.00 0.00 H new ATOM 0 HG1 THR A 51 -6.181 1.358 -6.503 1.00 0.00 H new ATOM 0 HG21 THR A 51 -6.301 1.959 -4.199 1.00 0.00 H new ATOM 0 HG22 THR A 51 -4.781 2.438 -3.406 1.00 0.00 H new ATOM 0 HG23 THR A 51 -5.535 3.513 -4.607 1.00 0.00 H new ATOM 740 N TRP A 52 -2.328 3.727 -3.772 1.00 0.00 N ATOM 741 CA TRP A 52 -1.636 3.921 -2.507 1.00 0.00 C ATOM 742 C TRP A 52 -2.531 3.494 -1.347 1.00 0.00 C ATOM 743 O TRP A 52 -3.755 3.597 -1.432 1.00 0.00 O ATOM 744 CB TRP A 52 -1.229 5.386 -2.345 1.00 0.00 C ATOM 745 CG TRP A 52 -0.465 5.933 -3.515 1.00 0.00 C ATOM 746 CD1 TRP A 52 -0.895 6.044 -4.807 1.00 0.00 C ATOM 747 CD2 TRP A 52 0.869 6.442 -3.495 1.00 0.00 C ATOM 748 NE1 TRP A 52 0.095 6.587 -5.589 1.00 0.00 N ATOM 749 CE2 TRP A 52 1.188 6.843 -4.805 1.00 0.00 C ATOM 750 CE3 TRP A 52 1.827 6.597 -2.493 1.00 0.00 C ATOM 751 CZ2 TRP A 52 2.424 7.389 -5.137 1.00 0.00 C ATOM 752 CZ3 TRP A 52 3.052 7.138 -2.822 1.00 0.00 C ATOM 753 CH2 TRP A 52 3.343 7.530 -4.134 1.00 0.00 C ATOM 0 H TRP A 52 -2.716 4.582 -4.170 1.00 0.00 H new ATOM 0 HA TRP A 52 -0.737 3.305 -2.503 1.00 0.00 H new ATOM 0 HB2 TRP A 52 -2.125 5.988 -2.194 1.00 0.00 H new ATOM 0 HB3 TRP A 52 -0.621 5.488 -1.446 1.00 0.00 H new ATOM 0 HD1 TRP A 52 -1.871 5.748 -5.162 1.00 0.00 H new ATOM 0 HE1 TRP A 52 0.027 6.770 -6.590 1.00 0.00 H new ATOM 0 HE3 TRP A 52 1.613 6.299 -1.477 1.00 0.00 H new ATOM 0 HZ2 TRP A 52 2.649 7.690 -6.149 1.00 0.00 H new ATOM 0 HZ3 TRP A 52 3.801 7.262 -2.053 1.00 0.00 H new ATOM 0 HH2 TRP A 52 4.312 7.952 -4.358 1.00 0.00 H new ATOM 764 N GLU A 53 -1.924 3.011 -0.267 1.00 0.00 N ATOM 765 CA GLU A 53 -2.688 2.567 0.894 1.00 0.00 C ATOM 766 C GLU A 53 -2.003 2.970 2.198 1.00 0.00 C ATOM 767 O GLU A 53 -0.818 2.703 2.393 1.00 0.00 O ATOM 768 CB GLU A 53 -2.867 1.049 0.859 1.00 0.00 C ATOM 769 CG GLU A 53 -3.634 0.551 -0.355 1.00 0.00 C ATOM 770 CD GLU A 53 -5.078 1.014 -0.370 1.00 0.00 C ATOM 771 OE1 GLU A 53 -5.515 1.633 0.622 1.00 0.00 O ATOM 772 OE2 GLU A 53 -5.777 0.745 -1.370 1.00 0.00 O ATOM 0 H GLU A 53 -0.913 2.917 -0.172 1.00 0.00 H new ATOM 0 HA GLU A 53 -3.664 3.051 0.854 1.00 0.00 H new ATOM 0 HB2 GLU A 53 -1.885 0.576 0.876 1.00 0.00 H new ATOM 0 HB3 GLU A 53 -3.389 0.733 1.762 1.00 0.00 H new ATOM 0 HG2 GLU A 53 -3.137 0.898 -1.261 1.00 0.00 H new ATOM 0 HG3 GLU A 53 -3.607 -0.538 -0.374 1.00 0.00 H new ATOM 779 N PRO A 54 -2.747 3.614 3.118 1.00 0.00 N ATOM 780 CA PRO A 54 -2.206 4.042 4.412 1.00 0.00 C ATOM 781 C PRO A 54 -1.602 2.876 5.186 1.00 0.00 C ATOM 782 O PRO A 54 -2.106 1.756 5.129 1.00 0.00 O ATOM 783 CB PRO A 54 -3.425 4.604 5.149 1.00 0.00 C ATOM 784 CG PRO A 54 -4.383 4.975 4.071 1.00 0.00 C ATOM 785 CD PRO A 54 -4.170 3.970 2.973 1.00 0.00 C ATOM 0 HA PRO A 54 -1.399 4.766 4.300 1.00 0.00 H new ATOM 0 HB2 PRO A 54 -3.856 3.864 5.823 1.00 0.00 H new ATOM 0 HB3 PRO A 54 -3.157 5.469 5.755 1.00 0.00 H new ATOM 0 HG2 PRO A 54 -5.411 4.947 4.434 1.00 0.00 H new ATOM 0 HG3 PRO A 54 -4.198 5.989 3.715 1.00 0.00 H new ATOM 0 HD2 PRO A 54 -4.817 3.101 3.091 1.00 0.00 H new ATOM 0 HD3 PRO A 54 -4.382 4.394 1.991 1.00 0.00 H new ATOM 793 N GLU A 55 -0.512 3.148 5.897 1.00 0.00 N ATOM 794 CA GLU A 55 0.179 2.129 6.674 1.00 0.00 C ATOM 795 C GLU A 55 -0.779 1.355 7.578 1.00 0.00 C ATOM 796 O GLU A 55 -0.619 0.150 7.776 1.00 0.00 O ATOM 797 CB GLU A 55 1.277 2.776 7.515 1.00 0.00 C ATOM 798 CG GLU A 55 2.326 3.502 6.695 1.00 0.00 C ATOM 799 CD GLU A 55 3.440 4.069 7.552 1.00 0.00 C ATOM 800 OE1 GLU A 55 3.142 4.889 8.447 1.00 0.00 O ATOM 801 OE2 GLU A 55 4.610 3.694 7.331 1.00 0.00 O ATOM 0 H GLU A 55 -0.087 4.074 5.950 1.00 0.00 H new ATOM 0 HA GLU A 55 0.619 1.419 5.974 1.00 0.00 H new ATOM 0 HB2 GLU A 55 0.822 3.480 8.211 1.00 0.00 H new ATOM 0 HB3 GLU A 55 1.765 2.007 8.113 1.00 0.00 H new ATOM 0 HG2 GLU A 55 2.749 2.815 5.962 1.00 0.00 H new ATOM 0 HG3 GLU A 55 1.852 4.311 6.138 1.00 0.00 H new ATOM 808 N GLU A 56 -1.763 2.052 8.132 1.00 0.00 N ATOM 809 CA GLU A 56 -2.735 1.426 9.026 1.00 0.00 C ATOM 810 C GLU A 56 -3.588 0.389 8.295 1.00 0.00 C ATOM 811 O GLU A 56 -3.751 -0.735 8.771 1.00 0.00 O ATOM 812 CB GLU A 56 -3.638 2.490 9.652 1.00 0.00 C ATOM 813 CG GLU A 56 -2.883 3.526 10.470 1.00 0.00 C ATOM 814 CD GLU A 56 -3.798 4.561 11.094 1.00 0.00 C ATOM 815 OE1 GLU A 56 -5.027 4.469 10.891 1.00 0.00 O ATOM 816 OE2 GLU A 56 -3.286 5.464 11.789 1.00 0.00 O ATOM 0 H GLU A 56 -1.911 3.050 7.980 1.00 0.00 H new ATOM 0 HA GLU A 56 -2.178 0.913 9.810 1.00 0.00 H new ATOM 0 HB2 GLU A 56 -4.191 2.997 8.861 1.00 0.00 H new ATOM 0 HB3 GLU A 56 -4.373 2.000 10.291 1.00 0.00 H new ATOM 0 HG2 GLU A 56 -2.321 3.022 11.257 1.00 0.00 H new ATOM 0 HG3 GLU A 56 -2.156 4.028 9.831 1.00 0.00 H new ATOM 823 N ASN A 57 -4.140 0.775 7.150 1.00 0.00 N ATOM 824 CA ASN A 57 -4.988 -0.122 6.367 1.00 0.00 C ATOM 825 C ASN A 57 -4.207 -1.302 5.806 1.00 0.00 C ATOM 826 O ASN A 57 -4.587 -2.457 6.001 1.00 0.00 O ATOM 827 CB ASN A 57 -5.651 0.638 5.221 1.00 0.00 C ATOM 828 CG ASN A 57 -6.617 1.698 5.714 1.00 0.00 C ATOM 829 OD1 ASN A 57 -6.384 2.942 5.318 1.00 0.00 O flip ATOM 830 ND2 ASN A 57 -7.562 1.401 6.444 1.00 0.00 N flip ATOM 0 H ASN A 57 -4.017 1.702 6.742 1.00 0.00 H new ATOM 0 HA ASN A 57 -5.750 -0.511 7.042 1.00 0.00 H new ATOM 0 HB2 ASN A 57 -4.882 1.108 4.607 1.00 0.00 H new ATOM 0 HB3 ASN A 57 -6.183 -0.066 4.582 1.00 0.00 H new ATOM 0 HD21 ASN A 57 -7.704 0.431 6.725 1.00 0.00 H new ATOM 0 HD22 ASN A 57 -8.203 2.125 6.768 1.00 0.00 H new ATOM 837 N LEU A 58 -3.125 -1.010 5.095 1.00 0.00 N ATOM 838 CA LEU A 58 -2.309 -2.054 4.491 1.00 0.00 C ATOM 839 C LEU A 58 -1.724 -2.986 5.547 1.00 0.00 C ATOM 840 O LEU A 58 -1.734 -2.681 6.739 1.00 0.00 O ATOM 841 CB LEU A 58 -1.196 -1.442 3.625 1.00 0.00 C ATOM 842 CG LEU A 58 -0.213 -0.511 4.340 1.00 0.00 C ATOM 843 CD1 LEU A 58 0.667 -1.292 5.301 1.00 0.00 C ATOM 844 CD2 LEU A 58 0.639 0.233 3.323 1.00 0.00 C ATOM 0 H LEU A 58 -2.793 -0.061 4.923 1.00 0.00 H new ATOM 0 HA LEU A 58 -2.956 -2.650 3.848 1.00 0.00 H new ATOM 0 HB2 LEU A 58 -0.629 -2.255 3.172 1.00 0.00 H new ATOM 0 HB3 LEU A 58 -1.662 -0.887 2.811 1.00 0.00 H new ATOM 0 HG LEU A 58 -0.784 0.216 4.918 1.00 0.00 H new ATOM 0 HD11 LEU A 58 1.358 -0.610 5.798 1.00 0.00 H new ATOM 0 HD12 LEU A 58 0.043 -1.784 6.047 1.00 0.00 H new ATOM 0 HD13 LEU A 58 1.232 -2.042 4.749 1.00 0.00 H new ATOM 0 HD21 LEU A 58 1.334 0.892 3.843 1.00 0.00 H new ATOM 0 HD22 LEU A 58 1.199 -0.484 2.723 1.00 0.00 H new ATOM 0 HD23 LEU A 58 -0.005 0.825 2.673 1.00 0.00 H new ATOM 856 N ASP A 59 -1.210 -4.122 5.090 1.00 0.00 N ATOM 857 CA ASP A 59 -0.610 -5.112 5.974 1.00 0.00 C ATOM 858 C ASP A 59 0.676 -5.645 5.350 1.00 0.00 C ATOM 859 O ASP A 59 0.876 -6.853 5.234 1.00 0.00 O ATOM 860 CB ASP A 59 -1.590 -6.256 6.231 1.00 0.00 C ATOM 861 CG ASP A 59 -1.092 -7.221 7.290 1.00 0.00 C ATOM 862 OD1 ASP A 59 -0.849 -6.775 8.431 1.00 0.00 O ATOM 863 OD2 ASP A 59 -0.949 -8.422 6.979 1.00 0.00 O ATOM 0 H ASP A 59 -1.198 -4.381 4.103 1.00 0.00 H new ATOM 0 HA ASP A 59 -0.373 -4.641 6.928 1.00 0.00 H new ATOM 0 HB2 ASP A 59 -2.550 -5.844 6.542 1.00 0.00 H new ATOM 0 HB3 ASP A 59 -1.762 -6.799 5.301 1.00 0.00 H new ATOM 868 N CYS A 60 1.532 -4.718 4.936 1.00 0.00 N ATOM 869 CA CYS A 60 2.799 -5.059 4.301 1.00 0.00 C ATOM 870 C CYS A 60 3.970 -4.340 4.980 1.00 0.00 C ATOM 871 O CYS A 60 4.740 -3.648 4.318 1.00 0.00 O ATOM 872 CB CYS A 60 2.737 -4.676 2.822 1.00 0.00 C ATOM 873 SG CYS A 60 2.359 -2.935 2.526 1.00 0.00 S ATOM 0 H CYS A 60 1.369 -3.716 5.030 1.00 0.00 H new ATOM 0 HA CYS A 60 2.963 -6.132 4.401 1.00 0.00 H new ATOM 0 HB2 CYS A 60 3.693 -4.913 2.356 1.00 0.00 H new ATOM 0 HB3 CYS A 60 1.982 -5.289 2.330 1.00 0.00 H new ATOM 0 HG CYS A 60 2.331 -2.709 1.246 1.00 0.00 H new ATOM 879 N PRO A 61 4.127 -4.494 6.313 1.00 0.00 N ATOM 880 CA PRO A 61 5.213 -3.847 7.062 1.00 0.00 C ATOM 881 C PRO A 61 6.586 -4.135 6.467 1.00 0.00 C ATOM 882 O PRO A 61 7.407 -3.231 6.315 1.00 0.00 O ATOM 883 CB PRO A 61 5.104 -4.451 8.472 1.00 0.00 C ATOM 884 CG PRO A 61 4.204 -5.632 8.328 1.00 0.00 C ATOM 885 CD PRO A 61 3.277 -5.306 7.196 1.00 0.00 C ATOM 0 HA PRO A 61 5.116 -2.761 7.044 1.00 0.00 H new ATOM 0 HB2 PRO A 61 6.083 -4.747 8.850 1.00 0.00 H new ATOM 0 HB3 PRO A 61 4.695 -3.729 9.178 1.00 0.00 H new ATOM 0 HG2 PRO A 61 4.776 -6.536 8.117 1.00 0.00 H new ATOM 0 HG3 PRO A 61 3.648 -5.814 9.248 1.00 0.00 H new ATOM 0 HD2 PRO A 61 2.915 -6.205 6.697 1.00 0.00 H new ATOM 0 HD3 PRO A 61 2.400 -4.754 7.535 1.00 0.00 H new ATOM 893 N ASP A 62 6.827 -5.397 6.127 1.00 0.00 N ATOM 894 CA ASP A 62 8.099 -5.798 5.539 1.00 0.00 C ATOM 895 C ASP A 62 8.379 -4.995 4.276 1.00 0.00 C ATOM 896 O ASP A 62 9.529 -4.684 3.964 1.00 0.00 O ATOM 897 CB ASP A 62 8.091 -7.295 5.220 1.00 0.00 C ATOM 898 CG ASP A 62 7.901 -8.148 6.459 1.00 0.00 C ATOM 899 OD1 ASP A 62 6.863 -7.991 7.134 1.00 0.00 O ATOM 900 OD2 ASP A 62 8.790 -8.975 6.752 1.00 0.00 O ATOM 0 H ASP A 62 6.159 -6.158 6.248 1.00 0.00 H new ATOM 0 HA ASP A 62 8.890 -5.598 6.262 1.00 0.00 H new ATOM 0 HB2 ASP A 62 7.293 -7.508 4.509 1.00 0.00 H new ATOM 0 HB3 ASP A 62 9.029 -7.566 4.736 1.00 0.00 H new ATOM 905 N LEU A 63 7.316 -4.663 3.552 1.00 0.00 N ATOM 906 CA LEU A 63 7.431 -3.895 2.321 1.00 0.00 C ATOM 907 C LEU A 63 7.910 -2.473 2.611 1.00 0.00 C ATOM 908 O LEU A 63 8.792 -1.958 1.924 1.00 0.00 O ATOM 909 CB LEU A 63 6.089 -3.874 1.580 1.00 0.00 C ATOM 910 CG LEU A 63 5.628 -5.221 0.997 1.00 0.00 C ATOM 911 CD1 LEU A 63 6.594 -5.707 -0.066 1.00 0.00 C ATOM 912 CD2 LEU A 63 5.483 -6.276 2.086 1.00 0.00 C ATOM 0 H LEU A 63 6.360 -4.916 3.800 1.00 0.00 H new ATOM 0 HA LEU A 63 8.172 -4.376 1.683 1.00 0.00 H new ATOM 0 HB2 LEU A 63 5.322 -3.514 2.266 1.00 0.00 H new ATOM 0 HB3 LEU A 63 6.155 -3.151 0.767 1.00 0.00 H new ATOM 0 HG LEU A 63 4.651 -5.061 0.541 1.00 0.00 H new ATOM 0 HD11 LEU A 63 6.248 -6.661 -0.464 1.00 0.00 H new ATOM 0 HD12 LEU A 63 6.646 -4.975 -0.872 1.00 0.00 H new ATOM 0 HD13 LEU A 63 7.584 -5.835 0.373 1.00 0.00 H new ATOM 0 HD21 LEU A 63 5.156 -7.216 1.641 1.00 0.00 H new ATOM 0 HD22 LEU A 63 6.443 -6.423 2.580 1.00 0.00 H new ATOM 0 HD23 LEU A 63 4.746 -5.945 2.817 1.00 0.00 H new ATOM 924 N ILE A 64 7.336 -1.846 3.639 1.00 0.00 N ATOM 925 CA ILE A 64 7.726 -0.490 4.017 1.00 0.00 C ATOM 926 C ILE A 64 9.201 -0.442 4.405 1.00 0.00 C ATOM 927 O ILE A 64 9.943 0.432 3.955 1.00 0.00 O ATOM 928 CB ILE A 64 6.879 0.057 5.192 1.00 0.00 C ATOM 929 CG1 ILE A 64 5.455 0.383 4.733 1.00 0.00 C ATOM 930 CG2 ILE A 64 7.534 1.294 5.794 1.00 0.00 C ATOM 931 CD1 ILE A 64 4.634 -0.828 4.353 1.00 0.00 C ATOM 0 H ILE A 64 6.604 -2.254 4.221 1.00 0.00 H new ATOM 0 HA ILE A 64 7.549 0.139 3.144 1.00 0.00 H new ATOM 0 HB ILE A 64 6.825 -0.717 5.957 1.00 0.00 H new ATOM 0 HG12 ILE A 64 4.942 0.920 5.531 1.00 0.00 H new ATOM 0 HG13 ILE A 64 5.506 1.056 3.877 1.00 0.00 H new ATOM 0 HG21 ILE A 64 6.924 1.664 6.618 1.00 0.00 H new ATOM 0 HG22 ILE A 64 8.526 1.037 6.164 1.00 0.00 H new ATOM 0 HG23 ILE A 64 7.621 2.068 5.031 1.00 0.00 H new ATOM 0 HD11 ILE A 64 3.640 -0.510 4.040 1.00 0.00 H new ATOM 0 HD12 ILE A 64 5.121 -1.355 3.533 1.00 0.00 H new ATOM 0 HD13 ILE A 64 4.548 -1.494 5.212 1.00 0.00 H new ATOM 943 N ALA A 65 9.619 -1.389 5.240 1.00 0.00 N ATOM 944 CA ALA A 65 11.005 -1.457 5.685 1.00 0.00 C ATOM 945 C ALA A 65 11.947 -1.625 4.499 1.00 0.00 C ATOM 946 O ALA A 65 12.959 -0.933 4.397 1.00 0.00 O ATOM 947 CB ALA A 65 11.189 -2.599 6.673 1.00 0.00 C ATOM 0 H ALA A 65 9.017 -2.119 5.621 1.00 0.00 H new ATOM 0 HA ALA A 65 11.249 -0.520 6.185 1.00 0.00 H new ATOM 0 HB1 ALA A 65 12.229 -2.637 6.996 1.00 0.00 H new ATOM 0 HB2 ALA A 65 10.546 -2.439 7.538 1.00 0.00 H new ATOM 0 HB3 ALA A 65 10.924 -3.541 6.194 1.00 0.00 H new ATOM 953 N GLU A 66 11.599 -2.543 3.602 1.00 0.00 N ATOM 954 CA GLU A 66 12.406 -2.801 2.416 1.00 0.00 C ATOM 955 C GLU A 66 12.542 -1.537 1.573 1.00 0.00 C ATOM 956 O GLU A 66 13.621 -1.234 1.061 1.00 0.00 O ATOM 957 CB GLU A 66 11.782 -3.925 1.585 1.00 0.00 C ATOM 958 CG GLU A 66 12.578 -4.276 0.338 1.00 0.00 C ATOM 959 CD GLU A 66 13.992 -4.724 0.655 1.00 0.00 C ATOM 960 OE1 GLU A 66 14.147 -5.727 1.383 1.00 0.00 O ATOM 961 OE2 GLU A 66 14.943 -4.072 0.174 1.00 0.00 O ATOM 0 H GLU A 66 10.762 -3.121 3.675 1.00 0.00 H new ATOM 0 HA GLU A 66 13.401 -3.110 2.737 1.00 0.00 H new ATOM 0 HB2 GLU A 66 11.687 -4.815 2.207 1.00 0.00 H new ATOM 0 HB3 GLU A 66 10.774 -3.632 1.292 1.00 0.00 H new ATOM 0 HG2 GLU A 66 12.063 -5.068 -0.206 1.00 0.00 H new ATOM 0 HG3 GLU A 66 12.615 -3.409 -0.321 1.00 0.00 H new ATOM 968 N PHE A 67 11.441 -0.801 1.438 1.00 0.00 N ATOM 969 CA PHE A 67 11.431 0.435 0.666 1.00 0.00 C ATOM 970 C PHE A 67 12.496 1.407 1.168 1.00 0.00 C ATOM 971 O PHE A 67 13.270 1.956 0.383 1.00 0.00 O ATOM 972 CB PHE A 67 10.048 1.079 0.758 1.00 0.00 C ATOM 973 CG PHE A 67 9.979 2.478 0.221 1.00 0.00 C ATOM 974 CD1 PHE A 67 10.300 2.752 -1.099 1.00 0.00 C ATOM 975 CD2 PHE A 67 9.591 3.521 1.044 1.00 0.00 C ATOM 976 CE1 PHE A 67 10.233 4.044 -1.587 1.00 0.00 C ATOM 977 CE2 PHE A 67 9.522 4.812 0.564 1.00 0.00 C ATOM 978 CZ PHE A 67 9.844 5.076 -0.754 1.00 0.00 C ATOM 0 H PHE A 67 10.542 -1.042 1.856 1.00 0.00 H new ATOM 0 HA PHE A 67 11.658 0.198 -0.373 1.00 0.00 H new ATOM 0 HB2 PHE A 67 9.335 0.459 0.215 1.00 0.00 H new ATOM 0 HB3 PHE A 67 9.733 1.087 1.802 1.00 0.00 H new ATOM 0 HD1 PHE A 67 10.605 1.949 -1.753 1.00 0.00 H new ATOM 0 HD2 PHE A 67 9.339 3.321 2.075 1.00 0.00 H new ATOM 0 HE1 PHE A 67 10.484 4.246 -2.618 1.00 0.00 H new ATOM 0 HE2 PHE A 67 9.217 5.616 1.217 1.00 0.00 H new ATOM 0 HZ PHE A 67 9.792 6.086 -1.132 1.00 0.00 H new ATOM 988 N LEU A 68 12.522 1.619 2.478 1.00 0.00 N ATOM 989 CA LEU A 68 13.479 2.528 3.092 1.00 0.00 C ATOM 990 C LEU A 68 14.909 2.006 2.962 1.00 0.00 C ATOM 991 O LEU A 68 15.844 2.781 2.753 1.00 0.00 O ATOM 992 CB LEU A 68 13.115 2.738 4.561 1.00 0.00 C ATOM 993 CG LEU A 68 11.663 3.157 4.799 1.00 0.00 C ATOM 994 CD1 LEU A 68 11.393 3.337 6.281 1.00 0.00 C ATOM 995 CD2 LEU A 68 11.339 4.434 4.038 1.00 0.00 C ATOM 0 H LEU A 68 11.887 1.170 3.138 1.00 0.00 H new ATOM 0 HA LEU A 68 13.433 3.483 2.568 1.00 0.00 H new ATOM 0 HB2 LEU A 68 13.308 1.814 5.106 1.00 0.00 H new ATOM 0 HB3 LEU A 68 13.773 3.499 4.981 1.00 0.00 H new ATOM 0 HG LEU A 68 11.015 2.363 4.426 1.00 0.00 H new ATOM 0 HD11 LEU A 68 10.355 3.635 6.428 1.00 0.00 H new ATOM 0 HD12 LEU A 68 11.578 2.397 6.801 1.00 0.00 H new ATOM 0 HD13 LEU A 68 12.052 4.108 6.680 1.00 0.00 H new ATOM 0 HD21 LEU A 68 10.302 4.714 4.222 1.00 0.00 H new ATOM 0 HD22 LEU A 68 11.996 5.235 4.376 1.00 0.00 H new ATOM 0 HD23 LEU A 68 11.487 4.269 2.971 1.00 0.00 H new ATOM 1007 N GLN A 69 15.073 0.692 3.088 1.00 0.00 N ATOM 1008 CA GLN A 69 16.392 0.071 2.981 1.00 0.00 C ATOM 1009 C GLN A 69 17.074 0.459 1.672 1.00 0.00 C ATOM 1010 O GLN A 69 18.276 0.721 1.644 1.00 0.00 O ATOM 1011 CB GLN A 69 16.277 -1.451 3.078 1.00 0.00 C ATOM 1012 CG GLN A 69 15.811 -1.947 4.439 1.00 0.00 C ATOM 1013 CD GLN A 69 16.768 -1.573 5.553 1.00 0.00 C ATOM 1014 OE1 GLN A 69 17.938 -1.954 5.537 1.00 0.00 O ATOM 1015 NE2 GLN A 69 16.273 -0.822 6.530 1.00 0.00 N ATOM 0 H GLN A 69 14.311 0.037 3.264 1.00 0.00 H new ATOM 0 HA GLN A 69 17.001 0.434 3.809 1.00 0.00 H new ATOM 0 HB2 GLN A 69 15.581 -1.803 2.316 1.00 0.00 H new ATOM 0 HB3 GLN A 69 17.247 -1.894 2.853 1.00 0.00 H new ATOM 0 HG2 GLN A 69 14.827 -1.532 4.656 1.00 0.00 H new ATOM 0 HG3 GLN A 69 15.700 -3.031 4.408 1.00 0.00 H new ATOM 0 HE21 GLN A 69 15.296 -0.529 6.503 1.00 0.00 H new ATOM 0 HE22 GLN A 69 16.869 -0.539 7.307 1.00 0.00 H new ATOM 1024 N SER A 70 16.297 0.492 0.593 1.00 0.00 N ATOM 1025 CA SER A 70 16.822 0.849 -0.722 1.00 0.00 C ATOM 1026 C SER A 70 17.518 2.205 -0.677 1.00 0.00 C ATOM 1027 O SER A 70 18.524 2.421 -1.353 1.00 0.00 O ATOM 1028 CB SER A 70 15.695 0.876 -1.756 1.00 0.00 C ATOM 1029 OG SER A 70 16.189 1.202 -3.043 1.00 0.00 O ATOM 0 H SER A 70 15.300 0.276 0.603 1.00 0.00 H new ATOM 0 HA SER A 70 17.552 0.093 -1.012 1.00 0.00 H new ATOM 0 HB2 SER A 70 15.203 -0.096 -1.788 1.00 0.00 H new ATOM 0 HB3 SER A 70 14.941 1.605 -1.457 1.00 0.00 H new ATOM 0 HG SER A 70 15.449 1.211 -3.685 1.00 0.00 H new ATOM 1035 N GLN A 71 16.969 3.117 0.120 1.00 0.00 N ATOM 1036 CA GLN A 71 17.525 4.459 0.262 1.00 0.00 C ATOM 1037 C GLN A 71 18.759 4.454 1.166 1.00 0.00 C ATOM 1038 O GLN A 71 18.823 5.193 2.148 1.00 0.00 O ATOM 1039 CB GLN A 71 16.467 5.408 0.822 1.00 0.00 C ATOM 1040 CG GLN A 71 15.242 5.533 -0.069 1.00 0.00 C ATOM 1041 CD GLN A 71 14.183 6.437 0.524 1.00 0.00 C ATOM 1042 OE1 GLN A 71 14.415 7.625 0.747 1.00 0.00 O ATOM 1043 NE2 GLN A 71 13.010 5.875 0.789 1.00 0.00 N ATOM 0 H GLN A 71 16.134 2.949 0.681 1.00 0.00 H new ATOM 0 HA GLN A 71 17.831 4.805 -0.725 1.00 0.00 H new ATOM 0 HB2 GLN A 71 16.158 5.057 1.806 1.00 0.00 H new ATOM 0 HB3 GLN A 71 16.910 6.394 0.960 1.00 0.00 H new ATOM 0 HG2 GLN A 71 15.543 5.921 -1.042 1.00 0.00 H new ATOM 0 HG3 GLN A 71 14.817 4.543 -0.238 1.00 0.00 H new ATOM 0 HE21 GLN A 71 12.861 4.886 0.588 1.00 0.00 H new ATOM 0 HE22 GLN A 71 12.257 6.432 1.194 1.00 0.00 H new ATOM 1270 N GLN B 5 2.293 -11.056 2.665 1.00 0.00 N ATOM 1271 CA GLN B 5 1.757 -9.733 2.962 1.00 0.00 C ATOM 1272 C GLN B 5 0.588 -9.382 2.047 1.00 0.00 C ATOM 1273 O GLN B 5 0.606 -9.681 0.853 1.00 0.00 O ATOM 1274 CB GLN B 5 2.849 -8.668 2.836 1.00 0.00 C ATOM 1275 CG GLN B 5 3.867 -8.675 3.970 1.00 0.00 C ATOM 1276 CD GLN B 5 4.726 -9.925 4.000 1.00 0.00 C ATOM 1277 OE1 GLN B 5 4.239 -11.026 4.257 1.00 0.00 O ATOM 1278 NE2 GLN B 5 6.016 -9.760 3.736 1.00 0.00 N ATOM 0 HA GLN B 5 1.392 -9.754 3.989 1.00 0.00 H new ATOM 0 HB2 GLN B 5 3.374 -8.813 1.892 1.00 0.00 H new ATOM 0 HB3 GLN B 5 2.379 -7.686 2.792 1.00 0.00 H new ATOM 0 HG2 GLN B 5 4.512 -7.802 3.875 1.00 0.00 H new ATOM 0 HG3 GLN B 5 3.342 -8.581 4.921 1.00 0.00 H new ATOM 0 HE21 GLN B 5 6.379 -8.830 3.528 1.00 0.00 H new ATOM 0 HE22 GLN B 5 6.644 -10.563 3.741 1.00 0.00 H new ATOM 1287 N THR B 6 -0.423 -8.732 2.621 1.00 0.00 N ATOM 1288 CA THR B 6 -1.605 -8.318 1.873 1.00 0.00 C ATOM 1289 C THR B 6 -2.184 -7.038 2.462 1.00 0.00 C ATOM 1290 O THR B 6 -2.731 -7.045 3.565 1.00 0.00 O ATOM 1291 CB THR B 6 -2.700 -9.404 1.888 1.00 0.00 C ATOM 1292 OG1 THR B 6 -3.053 -9.726 3.238 1.00 0.00 O ATOM 1293 CG2 THR B 6 -2.238 -10.660 1.166 1.00 0.00 C ATOM 0 H THR B 6 -0.445 -8.480 3.609 1.00 0.00 H new ATOM 0 HA THR B 6 -1.288 -8.151 0.844 1.00 0.00 H new ATOM 0 HB THR B 6 -3.573 -9.010 1.367 1.00 0.00 H new ATOM 0 HG1 THR B 6 -3.178 -8.899 3.749 1.00 0.00 H new ATOM 0 HG21 THR B 6 -3.031 -11.408 1.193 1.00 0.00 H new ATOM 0 HG22 THR B 6 -2.002 -10.418 0.130 1.00 0.00 H new ATOM 0 HG23 THR B 6 -1.349 -11.056 1.657 1.00 0.00 H new ATOM 1301 N ALA B 7 -2.063 -5.938 1.724 1.00 0.00 N ATOM 1302 CA ALA B 7 -2.576 -4.656 2.187 1.00 0.00 C ATOM 1303 C ALA B 7 -4.102 -4.649 2.203 1.00 0.00 C ATOM 1304 O ALA B 7 -4.732 -5.701 2.301 1.00 0.00 O ATOM 1305 CB ALA B 7 -2.041 -3.522 1.324 1.00 0.00 C ATOM 0 H ALA B 7 -1.616 -5.910 0.808 1.00 0.00 H new ATOM 0 HA ALA B 7 -2.230 -4.503 3.209 1.00 0.00 H new ATOM 0 HB1 ALA B 7 -2.435 -2.572 1.686 1.00 0.00 H new ATOM 0 HB2 ALA B 7 -0.952 -3.507 1.377 1.00 0.00 H new ATOM 0 HB3 ALA B 7 -2.352 -3.674 0.290 1.00 0.00 H new ATOM 1311 N ARG B 8 -4.689 -3.458 2.103 1.00 0.00 N ATOM 1312 CA ARG B 8 -6.143 -3.313 2.107 1.00 0.00 C ATOM 1313 C ARG B 8 -6.566 -2.020 1.416 1.00 0.00 C ATOM 1314 O ARG B 8 -5.954 -0.970 1.616 1.00 0.00 O ATOM 1315 CB ARG B 8 -6.683 -3.321 3.542 1.00 0.00 C ATOM 1316 CG ARG B 8 -6.534 -4.655 4.257 1.00 0.00 C ATOM 1317 CD ARG B 8 -7.202 -4.631 5.623 1.00 0.00 C ATOM 1318 NE ARG B 8 -7.081 -5.910 6.320 1.00 0.00 N ATOM 1319 CZ ARG B 8 -5.924 -6.423 6.732 1.00 0.00 C ATOM 1320 NH1 ARG B 8 -4.791 -5.763 6.533 1.00 0.00 N ATOM 1321 NH2 ARG B 8 -5.901 -7.596 7.349 1.00 0.00 N ATOM 0 H ARG B 8 -4.179 -2.579 2.018 1.00 0.00 H new ATOM 0 HA ARG B 8 -6.559 -4.159 1.560 1.00 0.00 H new ATOM 0 HB2 ARG B 8 -6.165 -2.553 4.117 1.00 0.00 H new ATOM 0 HB3 ARG B 8 -7.738 -3.048 3.523 1.00 0.00 H new ATOM 0 HG2 ARG B 8 -6.973 -5.446 3.649 1.00 0.00 H new ATOM 0 HG3 ARG B 8 -5.476 -4.892 4.372 1.00 0.00 H new ATOM 0 HD2 ARG B 8 -6.754 -3.844 6.231 1.00 0.00 H new ATOM 0 HD3 ARG B 8 -8.257 -4.382 5.505 1.00 0.00 H new ATOM 0 HE ARG B 8 -7.933 -6.441 6.501 1.00 0.00 H new ATOM 0 HH11 ARG B 8 -4.804 -4.858 6.062 1.00 0.00 H new ATOM 0 HH12 ARG B 8 -3.907 -6.160 6.851 1.00 0.00 H new ATOM 0 HH21 ARG B 8 -6.770 -8.106 7.508 1.00 0.00 H new ATOM 0 HH22 ARG B 8 -5.014 -7.989 7.665 1.00 0.00 H new