USER MOD reduce.3.24.130724 H: found=0, std=0, add=365, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 366 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 25 GLN : amide:sc= -3.42! C(o=-3.4!,f=-6.3!) USER MOD Set 1.2: A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 ASN : amide:sc=-0.000786 X(o=-0.00079,f=-0.093) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 40 THR OG1 : rot 180:sc= -0.257 USER MOD Single : A 41 THR OG1 : rot 180:sc= -0.0114 USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 GLN : amide:sc= -0.135 X(o=-0.14,f=-0.024) USER MOD Single : A 46 GLN : amide:sc= -0.282 K(o=-0.28,f=-4.1!) USER MOD Single : A 47 SER OG : rot 180:sc= 0 USER MOD Single : A 48 CYS SG : rot 180:sc= 0.031 USER MOD Single : A 52 LYS NZ :NH3+ -168:sc= 0.545 (180deg=0.453) USER MOD Single : A 53 GLN : amide:sc= -0.0822 X(o=-0.082,f=0) USER MOD Single : A 57 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 59 TYR OH : rot 91:sc= 0.943 USER MOD Single : A 60 MET CE :methyl -126:sc= -15.3! (180deg=-22.7!) USER MOD Single : A 61 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 62 ASN : amide:sc= -0.189 K(o=-0.19,f=-1.4!) USER MOD ----------------------------------------------------------------- ATOM 150 N PHE A 11 11.715 -4.588 -2.223 1.00 0.00 N ATOM 151 CA PHE A 11 10.317 -4.613 -2.738 1.00 0.00 C ATOM 152 C PHE A 11 9.691 -5.986 -2.503 1.00 0.00 C ATOM 153 O PHE A 11 10.359 -7.001 -2.545 1.00 0.00 O ATOM 154 CB PHE A 11 10.422 -4.324 -4.238 1.00 0.00 C ATOM 155 CG PHE A 11 9.818 -2.973 -4.544 1.00 0.00 C ATOM 156 CD1 PHE A 11 8.613 -2.589 -3.944 1.00 0.00 C ATOM 157 CD2 PHE A 11 10.461 -2.106 -5.432 1.00 0.00 C ATOM 158 CE1 PHE A 11 8.055 -1.341 -4.227 1.00 0.00 C ATOM 159 CE2 PHE A 11 9.904 -0.856 -5.718 1.00 0.00 C ATOM 160 CZ PHE A 11 8.699 -0.473 -5.116 1.00 0.00 C ATOM 0 HA PHE A 11 9.687 -3.881 -2.232 1.00 0.00 H new ATOM 0 HB2 PHE A 11 11.466 -4.344 -4.549 1.00 0.00 H new ATOM 0 HB3 PHE A 11 9.906 -5.100 -4.804 1.00 0.00 H new ATOM 0 HD1 PHE A 11 8.114 -3.260 -3.260 1.00 0.00 H new ATOM 0 HD2 PHE A 11 11.389 -2.402 -5.898 1.00 0.00 H new ATOM 0 HE1 PHE A 11 7.127 -1.046 -3.760 1.00 0.00 H new ATOM 0 HE2 PHE A 11 10.403 -0.186 -6.403 1.00 0.00 H new ATOM 0 HZ PHE A 11 8.267 0.492 -5.338 1.00 0.00 H new ATOM 170 N VAL A 12 8.411 -6.026 -2.260 1.00 0.00 N ATOM 171 CA VAL A 12 7.732 -7.334 -2.022 1.00 0.00 C ATOM 172 C VAL A 12 8.101 -8.345 -3.106 1.00 0.00 C ATOM 173 O VAL A 12 8.271 -8.002 -4.259 1.00 0.00 O ATOM 174 CB VAL A 12 6.228 -7.039 -2.091 1.00 0.00 C ATOM 175 CG1 VAL A 12 5.786 -6.294 -0.836 1.00 0.00 C ATOM 176 CG2 VAL A 12 5.902 -6.194 -3.335 1.00 0.00 C ATOM 0 H VAL A 12 7.803 -5.208 -2.215 1.00 0.00 H new ATOM 0 HA VAL A 12 8.030 -7.760 -1.064 1.00 0.00 H new ATOM 0 HB VAL A 12 5.692 -7.986 -2.158 1.00 0.00 H new ATOM 0 HG11 VAL A 12 4.717 -6.088 -0.893 1.00 0.00 H new ATOM 0 HG12 VAL A 12 5.992 -6.906 0.042 1.00 0.00 H new ATOM 0 HG13 VAL A 12 6.333 -5.354 -0.759 1.00 0.00 H new ATOM 0 HG21 VAL A 12 4.831 -5.994 -3.368 1.00 0.00 H new ATOM 0 HG22 VAL A 12 6.446 -5.251 -3.287 1.00 0.00 H new ATOM 0 HG23 VAL A 12 6.198 -6.738 -4.232 1.00 0.00 H new ATOM 186 N SER A 13 8.195 -9.596 -2.752 1.00 0.00 N ATOM 187 CA SER A 13 8.516 -10.630 -3.773 1.00 0.00 C ATOM 188 C SER A 13 7.327 -10.773 -4.726 1.00 0.00 C ATOM 189 O SER A 13 7.465 -11.204 -5.854 1.00 0.00 O ATOM 190 CB SER A 13 8.737 -11.919 -2.982 1.00 0.00 C ATOM 191 OG SER A 13 7.538 -12.265 -2.304 1.00 0.00 O ATOM 0 H SER A 13 8.064 -9.946 -1.803 1.00 0.00 H new ATOM 0 HA SER A 13 9.391 -10.380 -4.373 1.00 0.00 H new ATOM 0 HB2 SER A 13 9.034 -12.725 -3.653 1.00 0.00 H new ATOM 0 HB3 SER A 13 9.548 -11.785 -2.266 1.00 0.00 H new ATOM 0 HG SER A 13 7.676 -13.092 -1.797 1.00 0.00 H new ATOM 197 N LYS A 14 6.156 -10.402 -4.275 1.00 0.00 N ATOM 198 CA LYS A 14 4.950 -10.501 -5.142 1.00 0.00 C ATOM 199 C LYS A 14 3.847 -9.578 -4.616 1.00 0.00 C ATOM 200 O LYS A 14 4.058 -8.804 -3.702 1.00 0.00 O ATOM 201 CB LYS A 14 4.515 -11.965 -5.059 1.00 0.00 C ATOM 202 CG LYS A 14 5.302 -12.793 -6.074 1.00 0.00 C ATOM 203 CD LYS A 14 4.412 -13.909 -6.623 1.00 0.00 C ATOM 204 CE LYS A 14 4.518 -13.944 -8.149 1.00 0.00 C ATOM 205 NZ LYS A 14 5.436 -15.078 -8.444 1.00 0.00 N ATOM 0 H LYS A 14 5.986 -10.034 -3.339 1.00 0.00 H new ATOM 0 HA LYS A 14 5.154 -10.199 -6.169 1.00 0.00 H new ATOM 0 HB2 LYS A 14 4.684 -12.348 -4.053 1.00 0.00 H new ATOM 0 HB3 LYS A 14 3.446 -12.049 -5.257 1.00 0.00 H new ATOM 0 HG2 LYS A 14 5.648 -12.156 -6.888 1.00 0.00 H new ATOM 0 HG3 LYS A 14 6.188 -13.219 -5.603 1.00 0.00 H new ATOM 0 HD2 LYS A 14 4.715 -14.869 -6.205 1.00 0.00 H new ATOM 0 HD3 LYS A 14 3.377 -13.743 -6.324 1.00 0.00 H new ATOM 0 HE2 LYS A 14 3.542 -14.096 -8.609 1.00 0.00 H new ATOM 0 HE3 LYS A 14 4.912 -13.005 -8.539 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 5.559 -15.166 -9.473 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 6.359 -14.902 -7.999 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 5.032 -15.959 -8.067 1.00 0.00 H new ATOM 219 N ARG A 15 2.676 -9.649 -5.185 1.00 0.00 N ATOM 220 CA ARG A 15 1.566 -8.769 -4.719 1.00 0.00 C ATOM 221 C ARG A 15 1.072 -9.216 -3.338 1.00 0.00 C ATOM 222 O ARG A 15 1.798 -9.821 -2.575 1.00 0.00 O ATOM 223 CB ARG A 15 0.465 -8.938 -5.768 1.00 0.00 C ATOM 224 CG ARG A 15 -0.007 -10.391 -5.781 1.00 0.00 C ATOM 225 CD ARG A 15 0.397 -11.046 -7.103 1.00 0.00 C ATOM 226 NE ARG A 15 -0.763 -11.903 -7.478 1.00 0.00 N ATOM 227 CZ ARG A 15 -0.563 -13.104 -7.948 1.00 0.00 C ATOM 228 NH1 ARG A 15 0.335 -13.301 -8.873 1.00 0.00 N ATOM 229 NH2 ARG A 15 -1.261 -14.107 -7.491 1.00 0.00 N ATOM 0 H ARG A 15 2.439 -10.278 -5.952 1.00 0.00 H new ATOM 0 HA ARG A 15 1.878 -7.729 -4.617 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -0.371 -8.275 -5.544 1.00 0.00 H new ATOM 0 HB3 ARG A 15 0.840 -8.657 -6.752 1.00 0.00 H new ATOM 0 HG2 ARG A 15 0.432 -10.935 -4.944 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -1.089 -10.434 -5.657 1.00 0.00 H new ATOM 0 HD2 ARG A 15 0.599 -10.297 -7.869 1.00 0.00 H new ATOM 0 HD3 ARG A 15 1.305 -11.638 -6.989 1.00 0.00 H new ATOM 0 HE ARG A 15 -1.714 -11.551 -7.367 1.00 0.00 H new ATOM 0 HH11 ARG A 15 0.881 -12.516 -9.229 1.00 0.00 H new ATOM 0 HH12 ARG A 15 0.491 -14.240 -9.240 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -1.962 -13.952 -6.767 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -1.105 -15.046 -7.858 1.00 0.00 H new ATOM 243 N ILE A 16 -0.158 -8.918 -3.011 1.00 0.00 N ATOM 244 CA ILE A 16 -0.699 -9.321 -1.676 1.00 0.00 C ATOM 245 C ILE A 16 -2.178 -9.700 -1.820 1.00 0.00 C ATOM 246 O ILE A 16 -2.805 -9.338 -2.794 1.00 0.00 O ATOM 247 CB ILE A 16 -0.560 -8.097 -0.740 1.00 0.00 C ATOM 248 CG1 ILE A 16 0.541 -7.132 -1.232 1.00 0.00 C ATOM 249 CG2 ILE A 16 -0.209 -8.589 0.665 1.00 0.00 C ATOM 250 CD1 ILE A 16 0.755 -6.002 -0.216 1.00 0.00 C ATOM 0 H ILE A 16 -0.812 -8.413 -3.609 1.00 0.00 H new ATOM 0 HA ILE A 16 -0.159 -10.178 -1.274 1.00 0.00 H new ATOM 0 HB ILE A 16 -1.506 -7.555 -0.735 1.00 0.00 H new ATOM 0 HG12 ILE A 16 1.473 -7.678 -1.380 1.00 0.00 H new ATOM 0 HG13 ILE A 16 0.261 -6.713 -2.198 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -0.108 -7.735 1.335 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -1.000 -9.244 1.029 1.00 0.00 H new ATOM 0 HG23 ILE A 16 0.732 -9.139 0.634 1.00 0.00 H new ATOM 0 HD11 ILE A 16 1.534 -5.331 -0.577 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -0.174 -5.446 -0.090 1.00 0.00 H new ATOM 0 HD13 ILE A 16 1.057 -6.426 0.742 1.00 0.00 H new ATOM 262 N PRO A 17 -2.696 -10.407 -0.846 1.00 0.00 N ATOM 263 CA PRO A 17 -4.113 -10.810 -0.875 1.00 0.00 C ATOM 264 C PRO A 17 -4.976 -9.740 -0.199 1.00 0.00 C ATOM 265 O PRO A 17 -4.819 -9.452 0.969 1.00 0.00 O ATOM 266 CB PRO A 17 -4.122 -12.106 -0.079 1.00 0.00 C ATOM 267 CG PRO A 17 -2.929 -12.032 0.827 1.00 0.00 C ATOM 268 CD PRO A 17 -2.034 -10.908 0.357 1.00 0.00 C ATOM 0 HA PRO A 17 -4.514 -10.933 -1.881 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -5.044 -12.207 0.494 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -4.060 -12.971 -0.739 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -3.246 -11.858 1.855 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -2.386 -12.977 0.816 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -1.940 -10.130 1.114 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -1.027 -11.264 0.139 1.00 0.00 H new ATOM 276 N GLU A 18 -5.883 -9.144 -0.929 1.00 0.00 N ATOM 277 CA GLU A 18 -6.754 -8.084 -0.333 1.00 0.00 C ATOM 278 C GLU A 18 -7.334 -8.546 1.010 1.00 0.00 C ATOM 279 O GLU A 18 -7.588 -7.750 1.892 1.00 0.00 O ATOM 280 CB GLU A 18 -7.874 -7.874 -1.353 1.00 0.00 C ATOM 281 CG GLU A 18 -8.015 -6.382 -1.657 1.00 0.00 C ATOM 282 CD GLU A 18 -8.871 -5.718 -0.575 1.00 0.00 C ATOM 283 OE1 GLU A 18 -8.622 -5.975 0.591 1.00 0.00 O ATOM 284 OE2 GLU A 18 -9.760 -4.963 -0.932 1.00 0.00 O ATOM 0 H GLU A 18 -6.059 -9.345 -1.913 1.00 0.00 H new ATOM 0 HA GLU A 18 -6.199 -7.167 -0.133 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -7.654 -8.423 -2.269 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -8.813 -8.267 -0.964 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -7.032 -5.914 -1.696 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -8.474 -6.241 -2.636 1.00 0.00 H new ATOM 291 N ASN A 19 -7.548 -9.822 1.168 1.00 0.00 N ATOM 292 CA ASN A 19 -8.113 -10.328 2.451 1.00 0.00 C ATOM 293 C ASN A 19 -7.126 -10.106 3.605 1.00 0.00 C ATOM 294 O ASN A 19 -7.473 -10.243 4.761 1.00 0.00 O ATOM 295 CB ASN A 19 -8.334 -11.824 2.219 1.00 0.00 C ATOM 296 CG ASN A 19 -9.174 -12.397 3.362 1.00 0.00 C ATOM 297 OD1 ASN A 19 -8.642 -12.829 4.365 1.00 0.00 O ATOM 298 ND2 ASN A 19 -10.474 -12.422 3.250 1.00 0.00 N ATOM 0 H ASN A 19 -7.357 -10.536 0.465 1.00 0.00 H new ATOM 0 HA ASN A 19 -9.033 -9.811 2.724 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -8.838 -11.985 1.266 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -7.376 -12.340 2.163 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -11.044 -12.804 4.005 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -10.920 -12.059 2.408 1.00 0.00 H new ATOM 305 N ARG A 20 -5.898 -9.778 3.306 1.00 0.00 N ATOM 306 CA ARG A 20 -4.896 -9.565 4.385 1.00 0.00 C ATOM 307 C ARG A 20 -4.458 -8.099 4.438 1.00 0.00 C ATOM 308 O ARG A 20 -4.126 -7.577 5.483 1.00 0.00 O ATOM 309 CB ARG A 20 -3.724 -10.456 3.983 1.00 0.00 C ATOM 310 CG ARG A 20 -4.138 -11.921 4.114 1.00 0.00 C ATOM 311 CD ARG A 20 -2.898 -12.785 4.357 1.00 0.00 C ATOM 312 NE ARG A 20 -3.290 -14.152 3.915 1.00 0.00 N ATOM 313 CZ ARG A 20 -4.172 -14.833 4.595 1.00 0.00 C ATOM 314 NH1 ARG A 20 -5.436 -14.518 4.525 1.00 0.00 N ATOM 315 NH2 ARG A 20 -3.788 -15.829 5.346 1.00 0.00 N ATOM 0 H ARG A 20 -5.546 -9.648 2.357 1.00 0.00 H new ATOM 0 HA ARG A 20 -5.290 -9.804 5.373 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -3.423 -10.241 2.958 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -2.862 -10.251 4.618 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -4.842 -12.038 4.938 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -4.649 -12.247 3.208 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -2.043 -12.417 3.790 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -2.611 -12.777 5.408 1.00 0.00 H new ATOM 0 HE ARG A 20 -2.868 -14.557 3.079 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -5.736 -13.739 3.939 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -6.125 -15.051 5.057 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -2.800 -16.075 5.401 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -4.476 -16.362 5.878 1.00 0.00 H new ATOM 329 N VAL A 21 -4.444 -7.436 3.317 1.00 0.00 N ATOM 330 CA VAL A 21 -4.014 -6.005 3.299 1.00 0.00 C ATOM 331 C VAL A 21 -5.082 -5.111 3.933 1.00 0.00 C ATOM 332 O VAL A 21 -6.257 -5.420 3.913 1.00 0.00 O ATOM 333 CB VAL A 21 -3.846 -5.655 1.822 1.00 0.00 C ATOM 334 CG1 VAL A 21 -3.248 -4.253 1.701 1.00 0.00 C ATOM 335 CG2 VAL A 21 -2.913 -6.668 1.156 1.00 0.00 C ATOM 0 H VAL A 21 -4.711 -7.820 2.411 1.00 0.00 H new ATOM 0 HA VAL A 21 -3.096 -5.854 3.866 1.00 0.00 H new ATOM 0 HB VAL A 21 -4.817 -5.683 1.328 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -3.126 -3.999 0.648 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -3.914 -3.531 2.174 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -2.277 -4.228 2.195 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -2.795 -6.416 0.102 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -1.940 -6.643 1.646 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -3.339 -7.668 1.244 1.00 0.00 H new ATOM 345 N VAL A 22 -4.682 -3.998 4.489 1.00 0.00 N ATOM 346 CA VAL A 22 -5.671 -3.084 5.114 1.00 0.00 C ATOM 347 C VAL A 22 -5.521 -1.667 4.564 1.00 0.00 C ATOM 348 O VAL A 22 -6.494 -0.973 4.344 1.00 0.00 O ATOM 349 CB VAL A 22 -5.360 -3.093 6.613 1.00 0.00 C ATOM 350 CG1 VAL A 22 -5.786 -4.426 7.215 1.00 0.00 C ATOM 351 CG2 VAL A 22 -3.862 -2.885 6.857 1.00 0.00 C ATOM 0 H VAL A 22 -3.712 -3.686 4.535 1.00 0.00 H new ATOM 0 HA VAL A 22 -6.691 -3.407 4.905 1.00 0.00 H new ATOM 0 HB VAL A 22 -5.910 -2.279 7.085 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -5.564 -4.431 8.282 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -6.857 -4.567 7.066 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -5.243 -5.236 6.728 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -3.663 -2.895 7.929 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -3.300 -3.686 6.376 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -3.555 -1.926 6.440 1.00 0.00 H new ATOM 361 N SER A 23 -4.313 -1.220 4.356 1.00 0.00 N ATOM 362 CA SER A 23 -4.120 0.165 3.844 1.00 0.00 C ATOM 363 C SER A 23 -2.641 0.418 3.543 1.00 0.00 C ATOM 364 O SER A 23 -1.766 -0.135 4.178 1.00 0.00 O ATOM 365 CB SER A 23 -4.597 1.054 4.986 1.00 0.00 C ATOM 366 OG SER A 23 -4.462 2.420 4.612 1.00 0.00 O ATOM 0 H SER A 23 -3.457 -1.750 4.517 1.00 0.00 H new ATOM 0 HA SER A 23 -4.662 0.353 2.917 1.00 0.00 H new ATOM 0 HB2 SER A 23 -5.637 0.832 5.224 1.00 0.00 H new ATOM 0 HB3 SER A 23 -4.015 0.853 5.885 1.00 0.00 H new ATOM 0 HG SER A 23 -4.770 2.992 5.346 1.00 0.00 H new ATOM 372 N TYR A 24 -2.355 1.238 2.568 1.00 0.00 N ATOM 373 CA TYR A 24 -0.941 1.508 2.217 1.00 0.00 C ATOM 374 C TYR A 24 -0.504 2.914 2.641 1.00 0.00 C ATOM 375 O TYR A 24 -1.123 3.564 3.460 1.00 0.00 O ATOM 376 CB TYR A 24 -0.902 1.380 0.693 1.00 0.00 C ATOM 377 CG TYR A 24 -1.634 2.543 0.046 1.00 0.00 C ATOM 378 CD1 TYR A 24 -3.009 2.458 -0.196 1.00 0.00 C ATOM 379 CD2 TYR A 24 -0.934 3.704 -0.309 1.00 0.00 C ATOM 380 CE1 TYR A 24 -3.687 3.531 -0.785 1.00 0.00 C ATOM 381 CE2 TYR A 24 -1.612 4.778 -0.901 1.00 0.00 C ATOM 382 CZ TYR A 24 -2.988 4.692 -1.138 1.00 0.00 C ATOM 383 OH TYR A 24 -3.656 5.750 -1.719 1.00 0.00 O ATOM 0 H TYR A 24 -3.045 1.731 2.001 1.00 0.00 H new ATOM 0 HA TYR A 24 -0.263 0.822 2.725 1.00 0.00 H new ATOM 0 HB2 TYR A 24 0.132 1.357 0.350 1.00 0.00 H new ATOM 0 HB3 TYR A 24 -1.360 0.439 0.389 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -3.549 1.562 0.072 1.00 0.00 H new ATOM 0 HD2 TYR A 24 0.128 3.771 -0.126 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -4.749 3.464 -0.967 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -1.072 5.672 -1.174 1.00 0.00 H new ATOM 0 HH TYR A 24 -3.024 6.476 -1.900 1.00 0.00 H new ATOM 393 N GLN A 25 0.562 3.374 2.052 1.00 0.00 N ATOM 394 CA GLN A 25 1.092 4.732 2.345 1.00 0.00 C ATOM 395 C GLN A 25 2.116 5.085 1.269 1.00 0.00 C ATOM 396 O GLN A 25 3.092 4.386 1.076 1.00 0.00 O ATOM 397 CB GLN A 25 1.753 4.626 3.718 1.00 0.00 C ATOM 398 CG GLN A 25 2.223 6.011 4.170 1.00 0.00 C ATOM 399 CD GLN A 25 3.535 6.364 3.465 1.00 0.00 C ATOM 400 OE1 GLN A 25 4.317 5.495 3.137 1.00 0.00 O ATOM 401 NE2 GLN A 25 3.809 7.615 3.218 1.00 0.00 N ATOM 0 H GLN A 25 1.101 2.851 1.362 1.00 0.00 H new ATOM 0 HA GLN A 25 0.324 5.505 2.348 1.00 0.00 H new ATOM 0 HB2 GLN A 25 1.048 4.216 4.441 1.00 0.00 H new ATOM 0 HB3 GLN A 25 2.599 3.940 3.673 1.00 0.00 H new ATOM 0 HG2 GLN A 25 1.463 6.757 3.940 1.00 0.00 H new ATOM 0 HG3 GLN A 25 2.365 6.023 5.251 1.00 0.00 H new ATOM 0 HE21 GLN A 25 3.152 8.345 3.494 1.00 0.00 H new ATOM 0 HE22 GLN A 25 4.680 7.863 2.749 1.00 0.00 H new ATOM 410 N LEU A 26 1.892 6.141 0.540 1.00 0.00 N ATOM 411 CA LEU A 26 2.846 6.501 -0.545 1.00 0.00 C ATOM 412 C LEU A 26 4.043 7.274 0.001 1.00 0.00 C ATOM 413 O LEU A 26 3.906 8.325 0.596 1.00 0.00 O ATOM 414 CB LEU A 26 2.033 7.352 -1.516 1.00 0.00 C ATOM 415 CG LEU A 26 1.298 6.423 -2.482 1.00 0.00 C ATOM 416 CD1 LEU A 26 0.382 7.242 -3.390 1.00 0.00 C ATOM 417 CD2 LEU A 26 2.325 5.671 -3.327 1.00 0.00 C ATOM 0 H LEU A 26 1.094 6.768 0.647 1.00 0.00 H new ATOM 0 HA LEU A 26 3.264 5.618 -1.028 1.00 0.00 H new ATOM 0 HB2 LEU A 26 1.321 7.971 -0.971 1.00 0.00 H new ATOM 0 HB3 LEU A 26 2.688 8.028 -2.066 1.00 0.00 H new ATOM 0 HG LEU A 26 0.694 5.712 -1.919 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -0.140 6.576 -4.077 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -0.346 7.780 -2.783 1.00 0.00 H new ATOM 0 HD13 LEU A 26 0.978 7.956 -3.959 1.00 0.00 H new ATOM 0 HD21 LEU A 26 1.809 5.006 -4.019 1.00 0.00 H new ATOM 0 HD22 LEU A 26 2.926 6.385 -3.890 1.00 0.00 H new ATOM 0 HD23 LEU A 26 2.973 5.085 -2.675 1.00 0.00 H new ATOM 429 N SER A 27 5.220 6.750 -0.206 1.00 0.00 N ATOM 430 CA SER A 27 6.446 7.434 0.287 1.00 0.00 C ATOM 431 C SER A 27 7.145 8.161 -0.866 1.00 0.00 C ATOM 432 O SER A 27 7.353 7.604 -1.927 1.00 0.00 O ATOM 433 CB SER A 27 7.334 6.314 0.823 1.00 0.00 C ATOM 434 OG SER A 27 7.551 6.510 2.214 1.00 0.00 O ATOM 0 H SER A 27 5.385 5.872 -0.699 1.00 0.00 H new ATOM 0 HA SER A 27 6.223 8.181 1.049 1.00 0.00 H new ATOM 0 HB2 SER A 27 6.863 5.347 0.650 1.00 0.00 H new ATOM 0 HB3 SER A 27 8.286 6.304 0.293 1.00 0.00 H new ATOM 0 HG SER A 27 8.120 5.791 2.561 1.00 0.00 H new ATOM 561 N GLY A 36 7.989 4.014 -4.402 1.00 0.00 N ATOM 562 CA GLY A 36 6.921 2.983 -4.546 1.00 0.00 C ATOM 563 C GLY A 36 5.926 3.153 -3.402 1.00 0.00 C ATOM 564 O GLY A 36 5.940 4.158 -2.717 1.00 0.00 O ATOM 0 HA2 GLY A 36 6.416 3.092 -5.506 1.00 0.00 H new ATOM 0 HA3 GLY A 36 7.355 1.983 -4.525 1.00 0.00 H new ATOM 568 N VAL A 37 5.063 2.196 -3.171 1.00 0.00 N ATOM 569 CA VAL A 37 4.098 2.362 -2.050 1.00 0.00 C ATOM 570 C VAL A 37 4.401 1.347 -0.952 1.00 0.00 C ATOM 571 O VAL A 37 5.207 0.457 -1.119 1.00 0.00 O ATOM 572 CB VAL A 37 2.709 2.099 -2.628 1.00 0.00 C ATOM 573 CG1 VAL A 37 1.659 2.606 -1.640 1.00 0.00 C ATOM 574 CG2 VAL A 37 2.533 2.829 -3.961 1.00 0.00 C ATOM 0 H VAL A 37 4.987 1.326 -3.699 1.00 0.00 H new ATOM 0 HA VAL A 37 4.164 3.360 -1.617 1.00 0.00 H new ATOM 0 HB VAL A 37 2.592 1.028 -2.796 1.00 0.00 H new ATOM 0 HG11 VAL A 37 0.663 2.423 -2.042 1.00 0.00 H new ATOM 0 HG12 VAL A 37 1.769 2.081 -0.691 1.00 0.00 H new ATOM 0 HG13 VAL A 37 1.796 3.676 -1.481 1.00 0.00 H new ATOM 0 HG21 VAL A 37 1.537 2.629 -4.357 1.00 0.00 H new ATOM 0 HG22 VAL A 37 2.654 3.901 -3.807 1.00 0.00 H new ATOM 0 HG23 VAL A 37 3.282 2.477 -4.670 1.00 0.00 H new ATOM 584 N ILE A 38 3.751 1.474 0.165 1.00 0.00 N ATOM 585 CA ILE A 38 3.985 0.516 1.278 1.00 0.00 C ATOM 586 C ILE A 38 2.641 -0.034 1.750 1.00 0.00 C ATOM 587 O ILE A 38 1.747 0.714 2.079 1.00 0.00 O ATOM 588 CB ILE A 38 4.654 1.341 2.374 1.00 0.00 C ATOM 589 CG1 ILE A 38 6.041 1.781 1.898 1.00 0.00 C ATOM 590 CG2 ILE A 38 4.793 0.490 3.641 1.00 0.00 C ATOM 591 CD1 ILE A 38 5.950 3.165 1.251 1.00 0.00 C ATOM 0 H ILE A 38 3.064 2.203 0.358 1.00 0.00 H new ATOM 0 HA ILE A 38 4.603 -0.335 0.990 1.00 0.00 H new ATOM 0 HB ILE A 38 4.047 2.219 2.594 1.00 0.00 H new ATOM 0 HG12 ILE A 38 6.733 1.807 2.739 1.00 0.00 H new ATOM 0 HG13 ILE A 38 6.436 1.060 1.183 1.00 0.00 H new ATOM 0 HG21 ILE A 38 5.271 1.079 4.424 1.00 0.00 H new ATOM 0 HG22 ILE A 38 3.806 0.173 3.977 1.00 0.00 H new ATOM 0 HG23 ILE A 38 5.402 -0.388 3.425 1.00 0.00 H new ATOM 0 HD11 ILE A 38 6.939 3.475 0.914 1.00 0.00 H new ATOM 0 HD12 ILE A 38 5.272 3.124 0.398 1.00 0.00 H new ATOM 0 HD13 ILE A 38 5.574 3.883 1.980 1.00 0.00 H new ATOM 603 N PHE A 39 2.481 -1.330 1.774 1.00 0.00 N ATOM 604 CA PHE A 39 1.176 -1.895 2.214 1.00 0.00 C ATOM 605 C PHE A 39 1.334 -2.711 3.491 1.00 0.00 C ATOM 606 O PHE A 39 2.219 -3.534 3.616 1.00 0.00 O ATOM 607 CB PHE A 39 0.715 -2.787 1.062 1.00 0.00 C ATOM 608 CG PHE A 39 0.069 -1.933 0.005 1.00 0.00 C ATOM 609 CD1 PHE A 39 0.846 -1.047 -0.749 1.00 0.00 C ATOM 610 CD2 PHE A 39 -1.311 -2.016 -0.218 1.00 0.00 C ATOM 611 CE1 PHE A 39 0.244 -0.249 -1.725 1.00 0.00 C ATOM 612 CE2 PHE A 39 -1.910 -1.217 -1.196 1.00 0.00 C ATOM 613 CZ PHE A 39 -1.134 -0.333 -1.949 1.00 0.00 C ATOM 0 H PHE A 39 3.190 -2.014 1.511 1.00 0.00 H new ATOM 0 HA PHE A 39 0.455 -1.109 2.439 1.00 0.00 H new ATOM 0 HB2 PHE A 39 1.564 -3.327 0.642 1.00 0.00 H new ATOM 0 HB3 PHE A 39 0.009 -3.534 1.425 1.00 0.00 H new ATOM 0 HD1 PHE A 39 1.910 -0.980 -0.577 1.00 0.00 H new ATOM 0 HD2 PHE A 39 -1.912 -2.697 0.366 1.00 0.00 H new ATOM 0 HE1 PHE A 39 0.844 0.434 -2.308 1.00 0.00 H new ATOM 0 HE2 PHE A 39 -2.974 -1.283 -1.370 1.00 0.00 H new ATOM 0 HZ PHE A 39 -1.598 0.285 -2.704 1.00 0.00 H new ATOM 623 N THR A 40 0.469 -2.492 4.439 1.00 0.00 N ATOM 624 CA THR A 40 0.543 -3.248 5.712 1.00 0.00 C ATOM 625 C THR A 40 -0.522 -4.346 5.720 1.00 0.00 C ATOM 626 O THR A 40 -1.592 -4.192 5.169 1.00 0.00 O ATOM 627 CB THR A 40 0.255 -2.208 6.801 1.00 0.00 C ATOM 628 OG1 THR A 40 1.371 -1.337 6.924 1.00 0.00 O ATOM 629 CG2 THR A 40 0.004 -2.908 8.143 1.00 0.00 C ATOM 0 H THR A 40 -0.292 -1.815 4.383 1.00 0.00 H new ATOM 0 HA THR A 40 1.507 -3.734 5.860 1.00 0.00 H new ATOM 0 HB THR A 40 -0.632 -1.637 6.526 1.00 0.00 H new ATOM 0 HG1 THR A 40 1.190 -0.669 7.618 1.00 0.00 H new ATOM 0 HG21 THR A 40 -0.200 -2.161 8.910 1.00 0.00 H new ATOM 0 HG22 THR A 40 -0.852 -3.576 8.050 1.00 0.00 H new ATOM 0 HG23 THR A 40 0.885 -3.485 8.423 1.00 0.00 H new ATOM 637 N THR A 41 -0.239 -5.448 6.348 1.00 0.00 N ATOM 638 CA THR A 41 -1.242 -6.546 6.403 1.00 0.00 C ATOM 639 C THR A 41 -2.114 -6.389 7.653 1.00 0.00 C ATOM 640 O THR A 41 -1.858 -5.555 8.498 1.00 0.00 O ATOM 641 CB THR A 41 -0.428 -7.840 6.478 1.00 0.00 C ATOM 642 OG1 THR A 41 0.838 -7.649 5.858 1.00 0.00 O ATOM 643 CG2 THR A 41 -1.183 -8.959 5.762 1.00 0.00 C ATOM 0 H THR A 41 0.642 -5.638 6.826 1.00 0.00 H new ATOM 0 HA THR A 41 -1.906 -6.541 5.539 1.00 0.00 H new ATOM 0 HB THR A 41 -0.279 -8.111 7.523 1.00 0.00 H new ATOM 0 HG1 THR A 41 1.356 -8.479 5.910 1.00 0.00 H new ATOM 0 HG21 THR A 41 -0.604 -9.881 5.815 1.00 0.00 H new ATOM 0 HG22 THR A 41 -2.150 -9.110 6.242 1.00 0.00 H new ATOM 0 HG23 THR A 41 -1.335 -8.685 4.718 1.00 0.00 H new ATOM 651 N LYS A 42 -3.143 -7.181 7.775 1.00 0.00 N ATOM 652 CA LYS A 42 -4.029 -7.074 8.971 1.00 0.00 C ATOM 653 C LYS A 42 -3.359 -7.708 10.195 1.00 0.00 C ATOM 654 O LYS A 42 -3.772 -7.492 11.318 1.00 0.00 O ATOM 655 CB LYS A 42 -5.301 -7.838 8.594 1.00 0.00 C ATOM 656 CG LYS A 42 -4.966 -9.312 8.351 1.00 0.00 C ATOM 657 CD LYS A 42 -5.962 -10.192 9.108 1.00 0.00 C ATOM 658 CE LYS A 42 -5.517 -11.654 9.026 1.00 0.00 C ATOM 659 NZ LYS A 42 -6.782 -12.440 9.014 1.00 0.00 N ATOM 0 H LYS A 42 -3.410 -7.897 7.100 1.00 0.00 H new ATOM 0 HA LYS A 42 -4.240 -6.037 9.233 1.00 0.00 H new ATOM 0 HB2 LYS A 42 -6.039 -7.750 9.391 1.00 0.00 H new ATOM 0 HB3 LYS A 42 -5.745 -7.404 7.698 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -5.005 -9.534 7.285 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -3.950 -9.525 8.684 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -6.023 -9.877 10.150 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -6.959 -10.080 8.682 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -4.929 -11.838 8.127 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -4.892 -11.925 9.877 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -6.560 -13.455 8.959 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -7.317 -12.250 9.885 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -7.353 -12.166 8.190 1.00 0.00 H new ATOM 673 N LYS A 43 -2.333 -8.488 9.992 1.00 0.00 N ATOM 674 CA LYS A 43 -1.645 -9.132 11.149 1.00 0.00 C ATOM 675 C LYS A 43 -0.664 -8.152 11.803 1.00 0.00 C ATOM 676 O LYS A 43 -0.243 -8.341 12.927 1.00 0.00 O ATOM 677 CB LYS A 43 -0.895 -10.323 10.550 1.00 0.00 C ATOM 678 CG LYS A 43 -1.793 -11.562 10.584 1.00 0.00 C ATOM 679 CD LYS A 43 -1.161 -12.627 11.481 1.00 0.00 C ATOM 680 CE LYS A 43 -2.226 -13.646 11.891 1.00 0.00 C ATOM 681 NZ LYS A 43 -1.589 -14.975 11.670 1.00 0.00 N ATOM 0 H LYS A 43 -1.941 -8.708 9.076 1.00 0.00 H new ATOM 0 HA LYS A 43 -2.346 -9.438 11.925 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -0.601 -10.102 9.524 1.00 0.00 H new ATOM 0 HB3 LYS A 43 0.021 -10.509 11.111 1.00 0.00 H new ATOM 0 HG2 LYS A 43 -2.782 -11.297 10.958 1.00 0.00 H new ATOM 0 HG3 LYS A 43 -1.928 -11.954 9.576 1.00 0.00 H new ATOM 0 HD2 LYS A 43 -0.348 -13.127 10.953 1.00 0.00 H new ATOM 0 HD3 LYS A 43 -0.728 -12.162 12.366 1.00 0.00 H new ATOM 0 HE2 LYS A 43 -2.517 -13.516 12.933 1.00 0.00 H new ATOM 0 HE3 LYS A 43 -3.130 -13.536 11.291 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 -2.258 -15.728 11.929 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 -1.329 -15.073 10.668 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 -0.735 -15.053 12.259 1.00 0.00 H new ATOM 695 N GLY A 44 -0.297 -7.109 11.110 1.00 0.00 N ATOM 696 CA GLY A 44 0.651 -6.124 11.694 1.00 0.00 C ATOM 697 C GLY A 44 1.954 -6.122 10.894 1.00 0.00 C ATOM 698 O GLY A 44 2.998 -5.748 11.389 1.00 0.00 O ATOM 0 H GLY A 44 -0.614 -6.898 10.164 1.00 0.00 H new ATOM 0 HA2 GLY A 44 0.207 -5.129 11.685 1.00 0.00 H new ATOM 0 HA3 GLY A 44 0.853 -6.374 12.736 1.00 0.00 H new ATOM 702 N GLN A 45 1.904 -6.538 9.656 1.00 0.00 N ATOM 703 CA GLN A 45 3.141 -6.558 8.827 1.00 0.00 C ATOM 704 C GLN A 45 3.199 -5.312 7.936 1.00 0.00 C ATOM 705 O GLN A 45 2.255 -4.554 7.852 1.00 0.00 O ATOM 706 CB GLN A 45 3.029 -7.821 7.974 1.00 0.00 C ATOM 707 CG GLN A 45 4.082 -8.835 8.426 1.00 0.00 C ATOM 708 CD GLN A 45 4.500 -9.703 7.236 1.00 0.00 C ATOM 709 OE1 GLN A 45 4.406 -10.914 7.288 1.00 0.00 O ATOM 710 NE2 GLN A 45 4.963 -9.130 6.158 1.00 0.00 N ATOM 0 H GLN A 45 1.060 -6.864 9.185 1.00 0.00 H new ATOM 0 HA GLN A 45 4.045 -6.558 9.436 1.00 0.00 H new ATOM 0 HB2 GLN A 45 2.031 -8.250 8.069 1.00 0.00 H new ATOM 0 HB3 GLN A 45 3.172 -7.576 6.922 1.00 0.00 H new ATOM 0 HG2 GLN A 45 4.950 -8.317 8.834 1.00 0.00 H new ATOM 0 HG3 GLN A 45 3.681 -9.461 9.223 1.00 0.00 H new ATOM 0 HE21 GLN A 45 5.042 -8.114 6.114 1.00 0.00 H new ATOM 0 HE22 GLN A 45 5.246 -9.698 5.360 1.00 0.00 H new ATOM 719 N GLN A 46 4.299 -5.099 7.269 1.00 0.00 N ATOM 720 CA GLN A 46 4.422 -3.908 6.382 1.00 0.00 C ATOM 721 C GLN A 46 5.256 -4.263 5.151 1.00 0.00 C ATOM 722 O GLN A 46 6.470 -4.244 5.185 1.00 0.00 O ATOM 723 CB GLN A 46 5.139 -2.853 7.227 1.00 0.00 C ATOM 724 CG GLN A 46 4.158 -2.246 8.233 1.00 0.00 C ATOM 725 CD GLN A 46 4.530 -2.700 9.646 1.00 0.00 C ATOM 726 OE1 GLN A 46 4.901 -3.839 9.853 1.00 0.00 O ATOM 727 NE2 GLN A 46 4.447 -1.853 10.635 1.00 0.00 N ATOM 0 H GLN A 46 5.122 -5.701 7.300 1.00 0.00 H new ATOM 0 HA GLN A 46 3.455 -3.553 6.027 1.00 0.00 H new ATOM 0 HB2 GLN A 46 5.981 -3.304 7.752 1.00 0.00 H new ATOM 0 HB3 GLN A 46 5.545 -2.072 6.584 1.00 0.00 H new ATOM 0 HG2 GLN A 46 4.183 -1.158 8.171 1.00 0.00 H new ATOM 0 HG3 GLN A 46 3.140 -2.555 7.996 1.00 0.00 H new ATOM 0 HE21 GLN A 46 4.136 -0.897 10.463 1.00 0.00 H new ATOM 0 HE22 GLN A 46 4.693 -2.147 11.580 1.00 0.00 H new ATOM 736 N SER A 47 4.614 -4.596 4.066 1.00 0.00 N ATOM 737 CA SER A 47 5.373 -4.961 2.837 1.00 0.00 C ATOM 738 C SER A 47 5.361 -3.798 1.842 1.00 0.00 C ATOM 739 O SER A 47 4.358 -3.139 1.652 1.00 0.00 O ATOM 740 CB SER A 47 4.642 -6.176 2.259 1.00 0.00 C ATOM 741 OG SER A 47 3.987 -6.885 3.305 1.00 0.00 O ATOM 0 H SER A 47 3.599 -4.631 3.977 1.00 0.00 H new ATOM 0 HA SER A 47 6.419 -5.183 3.050 1.00 0.00 H new ATOM 0 HB2 SER A 47 3.914 -5.854 1.514 1.00 0.00 H new ATOM 0 HB3 SER A 47 5.350 -6.831 1.751 1.00 0.00 H new ATOM 0 HG SER A 47 3.519 -7.661 2.931 1.00 0.00 H new ATOM 747 N CYS A 48 6.474 -3.536 1.213 1.00 0.00 N ATOM 748 CA CYS A 48 6.542 -2.410 0.234 1.00 0.00 C ATOM 749 C CYS A 48 5.818 -2.791 -1.060 1.00 0.00 C ATOM 750 O CYS A 48 6.131 -3.788 -1.677 1.00 0.00 O ATOM 751 CB CYS A 48 8.036 -2.209 -0.038 1.00 0.00 C ATOM 752 SG CYS A 48 8.921 -1.980 1.527 1.00 0.00 S ATOM 0 H CYS A 48 7.344 -4.055 1.335 1.00 0.00 H new ATOM 0 HA CYS A 48 6.068 -1.506 0.615 1.00 0.00 H new ATOM 0 HB2 CYS A 48 8.437 -3.072 -0.570 1.00 0.00 H new ATOM 0 HB3 CYS A 48 8.184 -1.341 -0.680 1.00 0.00 H new ATOM 0 HG CYS A 48 10.188 -1.812 1.289 1.00 0.00 H new ATOM 757 N GLY A 49 4.863 -2.007 -1.484 1.00 0.00 N ATOM 758 CA GLY A 49 4.141 -2.342 -2.739 1.00 0.00 C ATOM 759 C GLY A 49 4.777 -1.602 -3.906 1.00 0.00 C ATOM 760 O GLY A 49 5.062 -0.423 -3.836 1.00 0.00 O ATOM 0 H GLY A 49 4.555 -1.154 -1.017 1.00 0.00 H new ATOM 0 HA2 GLY A 49 4.176 -3.417 -2.915 1.00 0.00 H new ATOM 0 HA3 GLY A 49 3.090 -2.067 -2.650 1.00 0.00 H new ATOM 764 N ASP A 50 4.989 -2.289 -4.982 1.00 0.00 N ATOM 765 CA ASP A 50 5.600 -1.649 -6.179 1.00 0.00 C ATOM 766 C ASP A 50 4.501 -1.022 -7.046 1.00 0.00 C ATOM 767 O ASP A 50 3.543 -1.684 -7.397 1.00 0.00 O ATOM 768 CB ASP A 50 6.296 -2.797 -6.919 1.00 0.00 C ATOM 769 CG ASP A 50 7.678 -2.345 -7.394 1.00 0.00 C ATOM 770 OD1 ASP A 50 7.859 -1.155 -7.586 1.00 0.00 O ATOM 771 OD2 ASP A 50 8.533 -3.199 -7.555 1.00 0.00 O ATOM 0 H ASP A 50 4.765 -3.278 -5.090 1.00 0.00 H new ATOM 0 HA ASP A 50 6.298 -0.851 -5.926 1.00 0.00 H new ATOM 0 HB2 ASP A 50 6.392 -3.661 -6.261 1.00 0.00 H new ATOM 0 HB3 ASP A 50 5.693 -3.111 -7.771 1.00 0.00 H new ATOM 776 N PRO A 51 4.661 0.240 -7.366 1.00 0.00 N ATOM 777 CA PRO A 51 3.650 0.941 -8.196 1.00 0.00 C ATOM 778 C PRO A 51 3.632 0.366 -9.613 1.00 0.00 C ATOM 779 O PRO A 51 2.668 0.510 -10.339 1.00 0.00 O ATOM 780 CB PRO A 51 4.115 2.397 -8.184 1.00 0.00 C ATOM 781 CG PRO A 51 5.578 2.324 -7.894 1.00 0.00 C ATOM 782 CD PRO A 51 5.776 1.125 -7.005 1.00 0.00 C ATOM 0 HA PRO A 51 2.633 0.832 -7.820 1.00 0.00 H new ATOM 0 HB2 PRO A 51 3.925 2.882 -9.142 1.00 0.00 H new ATOM 0 HB3 PRO A 51 3.589 2.975 -7.424 1.00 0.00 H new ATOM 0 HG2 PRO A 51 6.152 2.223 -8.815 1.00 0.00 H new ATOM 0 HG3 PRO A 51 5.922 3.234 -7.402 1.00 0.00 H new ATOM 0 HD2 PRO A 51 6.740 0.649 -7.183 1.00 0.00 H new ATOM 0 HD3 PRO A 51 5.746 1.398 -5.950 1.00 0.00 H new ATOM 790 N LYS A 52 4.682 -0.302 -10.009 1.00 0.00 N ATOM 791 CA LYS A 52 4.702 -0.901 -11.372 1.00 0.00 C ATOM 792 C LYS A 52 3.741 -2.091 -11.419 1.00 0.00 C ATOM 793 O LYS A 52 3.254 -2.468 -12.466 1.00 0.00 O ATOM 794 CB LYS A 52 6.144 -1.357 -11.589 1.00 0.00 C ATOM 795 CG LYS A 52 6.523 -2.388 -10.522 1.00 0.00 C ATOM 796 CD LYS A 52 7.769 -3.152 -10.972 1.00 0.00 C ATOM 797 CE LYS A 52 7.686 -4.599 -10.482 1.00 0.00 C ATOM 798 NZ LYS A 52 9.035 -4.893 -9.927 1.00 0.00 N ATOM 0 H LYS A 52 5.521 -0.458 -9.451 1.00 0.00 H new ATOM 0 HA LYS A 52 4.387 -0.200 -12.145 1.00 0.00 H new ATOM 0 HB2 LYS A 52 6.253 -1.791 -12.583 1.00 0.00 H new ATOM 0 HB3 LYS A 52 6.818 -0.502 -11.538 1.00 0.00 H new ATOM 0 HG2 LYS A 52 6.712 -1.890 -9.571 1.00 0.00 H new ATOM 0 HG3 LYS A 52 5.697 -3.081 -10.361 1.00 0.00 H new ATOM 0 HD2 LYS A 52 7.850 -3.129 -12.059 1.00 0.00 H new ATOM 0 HD3 LYS A 52 8.665 -2.674 -10.576 1.00 0.00 H new ATOM 0 HE2 LYS A 52 6.912 -4.715 -9.723 1.00 0.00 H new ATOM 0 HE3 LYS A 52 7.437 -5.279 -11.297 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 9.126 -5.915 -9.758 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 9.763 -4.588 -10.604 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 9.160 -4.381 -9.030 1.00 0.00 H new ATOM 812 N GLN A 53 3.460 -2.678 -10.286 1.00 0.00 N ATOM 813 CA GLN A 53 2.524 -3.837 -10.257 1.00 0.00 C ATOM 814 C GLN A 53 1.080 -3.338 -10.335 1.00 0.00 C ATOM 815 O GLN A 53 0.808 -2.168 -10.150 1.00 0.00 O ATOM 816 CB GLN A 53 2.786 -4.528 -8.922 1.00 0.00 C ATOM 817 CG GLN A 53 4.096 -5.315 -9.003 1.00 0.00 C ATOM 818 CD GLN A 53 3.789 -6.814 -9.021 1.00 0.00 C ATOM 819 OE1 GLN A 53 4.412 -7.582 -8.316 1.00 0.00 O ATOM 820 NE2 GLN A 53 2.848 -7.267 -9.807 1.00 0.00 N ATOM 0 H GLN A 53 3.839 -2.404 -9.380 1.00 0.00 H new ATOM 0 HA GLN A 53 2.674 -4.516 -11.096 1.00 0.00 H new ATOM 0 HB2 GLN A 53 2.842 -3.789 -8.123 1.00 0.00 H new ATOM 0 HB3 GLN A 53 1.961 -5.198 -8.679 1.00 0.00 H new ATOM 0 HG2 GLN A 53 4.646 -5.035 -9.901 1.00 0.00 H new ATOM 0 HG3 GLN A 53 4.732 -5.073 -8.151 1.00 0.00 H new ATOM 0 HE21 GLN A 53 2.324 -6.623 -10.399 1.00 0.00 H new ATOM 0 HE22 GLN A 53 2.637 -8.265 -9.828 1.00 0.00 H new ATOM 829 N GLU A 54 0.153 -4.208 -10.623 1.00 0.00 N ATOM 830 CA GLU A 54 -1.269 -3.771 -10.731 1.00 0.00 C ATOM 831 C GLU A 54 -2.008 -3.893 -9.394 1.00 0.00 C ATOM 832 O GLU A 54 -3.073 -3.338 -9.233 1.00 0.00 O ATOM 833 CB GLU A 54 -1.891 -4.705 -11.770 1.00 0.00 C ATOM 834 CG GLU A 54 -3.352 -4.314 -11.999 1.00 0.00 C ATOM 835 CD GLU A 54 -3.859 -4.960 -13.289 1.00 0.00 C ATOM 836 OE1 GLU A 54 -3.231 -4.758 -14.315 1.00 0.00 O ATOM 837 OE2 GLU A 54 -4.866 -5.647 -13.228 1.00 0.00 O ATOM 0 H GLU A 54 0.317 -5.201 -10.788 1.00 0.00 H new ATOM 0 HA GLU A 54 -1.338 -2.721 -11.015 1.00 0.00 H new ATOM 0 HB2 GLU A 54 -1.336 -4.645 -12.706 1.00 0.00 H new ATOM 0 HB3 GLU A 54 -1.829 -5.738 -11.429 1.00 0.00 H new ATOM 0 HG2 GLU A 54 -3.962 -4.636 -11.155 1.00 0.00 H new ATOM 0 HG3 GLU A 54 -3.443 -3.230 -12.063 1.00 0.00 H new ATOM 844 N TRP A 55 -1.482 -4.611 -8.432 1.00 0.00 N ATOM 845 CA TRP A 55 -2.214 -4.730 -7.139 1.00 0.00 C ATOM 846 C TRP A 55 -2.016 -3.470 -6.296 1.00 0.00 C ATOM 847 O TRP A 55 -2.945 -3.007 -5.662 1.00 0.00 O ATOM 848 CB TRP A 55 -1.665 -5.985 -6.454 1.00 0.00 C ATOM 849 CG TRP A 55 -0.240 -5.808 -6.052 1.00 0.00 C ATOM 850 CD1 TRP A 55 0.827 -6.161 -6.804 1.00 0.00 C ATOM 851 CD2 TRP A 55 0.295 -5.278 -4.805 1.00 0.00 C ATOM 852 NE1 TRP A 55 1.982 -5.875 -6.098 1.00 0.00 N ATOM 853 CE2 TRP A 55 1.705 -5.333 -4.867 1.00 0.00 C ATOM 854 CE3 TRP A 55 -0.296 -4.759 -3.640 1.00 0.00 C ATOM 855 CZ2 TRP A 55 2.501 -4.894 -3.818 1.00 0.00 C ATOM 856 CZ3 TRP A 55 0.506 -4.311 -2.577 1.00 0.00 C ATOM 857 CH2 TRP A 55 1.905 -4.382 -2.667 1.00 0.00 C ATOM 0 H TRP A 55 -0.594 -5.110 -8.486 1.00 0.00 H new ATOM 0 HA TRP A 55 -3.290 -4.823 -7.283 1.00 0.00 H new ATOM 0 HB2 TRP A 55 -2.267 -6.214 -5.574 1.00 0.00 H new ATOM 0 HB3 TRP A 55 -1.751 -6.837 -7.129 1.00 0.00 H new ATOM 0 HD1 TRP A 55 0.785 -6.594 -7.792 1.00 0.00 H new ATOM 0 HE1 TRP A 55 2.924 -6.046 -6.449 1.00 0.00 H new ATOM 0 HE3 TRP A 55 -1.372 -4.704 -3.562 1.00 0.00 H new ATOM 0 HZ2 TRP A 55 3.577 -4.949 -3.893 1.00 0.00 H new ATOM 0 HZ3 TRP A 55 0.044 -3.910 -1.687 1.00 0.00 H new ATOM 0 HH2 TRP A 55 2.518 -4.041 -1.846 1.00 0.00 H new ATOM 868 N VAL A 56 -0.850 -2.871 -6.309 1.00 0.00 N ATOM 869 CA VAL A 56 -0.698 -1.612 -5.529 1.00 0.00 C ATOM 870 C VAL A 56 -1.602 -0.571 -6.178 1.00 0.00 C ATOM 871 O VAL A 56 -2.292 0.179 -5.520 1.00 0.00 O ATOM 872 CB VAL A 56 0.765 -1.176 -5.634 1.00 0.00 C ATOM 873 CG1 VAL A 56 0.959 0.067 -4.769 1.00 0.00 C ATOM 874 CG2 VAL A 56 1.689 -2.280 -5.120 1.00 0.00 C ATOM 0 H VAL A 56 -0.022 -3.190 -6.811 1.00 0.00 H new ATOM 0 HA VAL A 56 -0.967 -1.738 -4.480 1.00 0.00 H new ATOM 0 HB VAL A 56 1.006 -0.969 -6.677 1.00 0.00 H new ATOM 0 HG11 VAL A 56 1.997 0.394 -4.830 1.00 0.00 H new ATOM 0 HG12 VAL A 56 0.306 0.864 -5.125 1.00 0.00 H new ATOM 0 HG13 VAL A 56 0.713 -0.168 -3.733 1.00 0.00 H new ATOM 0 HG21 VAL A 56 2.726 -1.954 -5.202 1.00 0.00 H new ATOM 0 HG22 VAL A 56 1.456 -2.493 -4.077 1.00 0.00 H new ATOM 0 HG23 VAL A 56 1.544 -3.182 -5.715 1.00 0.00 H new ATOM 884 N GLN A 57 -1.615 -0.552 -7.487 1.00 0.00 N ATOM 885 CA GLN A 57 -2.486 0.403 -8.222 1.00 0.00 C ATOM 886 C GLN A 57 -3.944 -0.009 -8.027 1.00 0.00 C ATOM 887 O GLN A 57 -4.769 0.765 -7.582 1.00 0.00 O ATOM 888 CB GLN A 57 -2.073 0.252 -9.689 1.00 0.00 C ATOM 889 CG GLN A 57 -1.784 1.629 -10.286 1.00 0.00 C ATOM 890 CD GLN A 57 -1.791 1.534 -11.813 1.00 0.00 C ATOM 891 OE1 GLN A 57 -2.539 2.228 -12.472 1.00 0.00 O ATOM 892 NE2 GLN A 57 -0.983 0.699 -12.405 1.00 0.00 N ATOM 0 H GLN A 57 -1.053 -1.164 -8.079 1.00 0.00 H new ATOM 0 HA GLN A 57 -2.385 1.433 -7.880 1.00 0.00 H new ATOM 0 HB2 GLN A 57 -1.189 -0.381 -9.765 1.00 0.00 H new ATOM 0 HB3 GLN A 57 -2.866 -0.240 -10.252 1.00 0.00 H new ATOM 0 HG2 GLN A 57 -2.533 2.347 -9.952 1.00 0.00 H new ATOM 0 HG3 GLN A 57 -0.817 1.993 -9.938 1.00 0.00 H new ATOM 0 HE21 GLN A 57 -0.355 0.117 -11.851 1.00 0.00 H new ATOM 0 HE22 GLN A 57 -0.979 0.628 -13.423 1.00 0.00 H new ATOM 901 N ARG A 58 -4.261 -1.242 -8.335 1.00 0.00 N ATOM 902 CA ARG A 58 -5.658 -1.731 -8.145 1.00 0.00 C ATOM 903 C ARG A 58 -6.098 -1.422 -6.717 1.00 0.00 C ATOM 904 O ARG A 58 -7.185 -0.937 -6.474 1.00 0.00 O ATOM 905 CB ARG A 58 -5.573 -3.245 -8.367 1.00 0.00 C ATOM 906 CG ARG A 58 -6.897 -3.911 -7.985 1.00 0.00 C ATOM 907 CD ARG A 58 -6.707 -5.426 -7.921 1.00 0.00 C ATOM 908 NE ARG A 58 -7.699 -5.979 -8.884 1.00 0.00 N ATOM 909 CZ ARG A 58 -8.469 -6.971 -8.529 1.00 0.00 C ATOM 910 NH1 ARG A 58 -9.171 -6.892 -7.431 1.00 0.00 N ATOM 911 NH2 ARG A 58 -8.537 -8.042 -9.270 1.00 0.00 N ATOM 0 H ARG A 58 -3.610 -1.931 -8.711 1.00 0.00 H new ATOM 0 HA ARG A 58 -6.375 -1.265 -8.821 1.00 0.00 H new ATOM 0 HB2 ARG A 58 -5.340 -3.454 -9.411 1.00 0.00 H new ATOM 0 HB3 ARG A 58 -4.762 -3.662 -7.770 1.00 0.00 H new ATOM 0 HG2 ARG A 58 -7.240 -3.536 -7.021 1.00 0.00 H new ATOM 0 HG3 ARG A 58 -7.666 -3.661 -8.716 1.00 0.00 H new ATOM 0 HD2 ARG A 58 -5.691 -5.708 -8.195 1.00 0.00 H new ATOM 0 HD3 ARG A 58 -6.882 -5.804 -6.914 1.00 0.00 H new ATOM 0 HE ARG A 58 -7.777 -5.583 -9.821 1.00 0.00 H new ATOM 0 HH11 ARG A 58 -9.118 -6.055 -6.851 1.00 0.00 H new ATOM 0 HH12 ARG A 58 -9.773 -7.667 -7.154 1.00 0.00 H new ATOM 0 HH21 ARG A 58 -7.988 -8.105 -10.127 1.00 0.00 H new ATOM 0 HH22 ARG A 58 -9.139 -8.817 -8.992 1.00 0.00 H new ATOM 925 N TYR A 59 -5.242 -1.690 -5.774 1.00 0.00 N ATOM 926 CA TYR A 59 -5.580 -1.405 -4.359 1.00 0.00 C ATOM 927 C TYR A 59 -5.813 0.096 -4.193 1.00 0.00 C ATOM 928 O TYR A 59 -6.851 0.530 -3.740 1.00 0.00 O ATOM 929 CB TYR A 59 -4.348 -1.835 -3.562 1.00 0.00 C ATOM 930 CG TYR A 59 -4.334 -3.334 -3.321 1.00 0.00 C ATOM 931 CD1 TYR A 59 -4.866 -4.228 -4.267 1.00 0.00 C ATOM 932 CD2 TYR A 59 -3.771 -3.831 -2.137 1.00 0.00 C ATOM 933 CE1 TYR A 59 -4.832 -5.607 -4.016 1.00 0.00 C ATOM 934 CE2 TYR A 59 -3.740 -5.206 -1.892 1.00 0.00 C ATOM 935 CZ TYR A 59 -4.271 -6.093 -2.831 1.00 0.00 C ATOM 936 OH TYR A 59 -4.248 -7.449 -2.588 1.00 0.00 O ATOM 0 H TYR A 59 -4.319 -2.096 -5.926 1.00 0.00 H new ATOM 0 HA TYR A 59 -6.479 -1.924 -4.028 1.00 0.00 H new ATOM 0 HB2 TYR A 59 -3.446 -1.544 -4.100 1.00 0.00 H new ATOM 0 HB3 TYR A 59 -4.332 -1.312 -2.606 1.00 0.00 H new ATOM 0 HD1 TYR A 59 -5.299 -3.854 -5.183 1.00 0.00 H new ATOM 0 HD2 TYR A 59 -3.359 -3.147 -1.410 1.00 0.00 H new ATOM 0 HE1 TYR A 59 -5.240 -6.296 -4.740 1.00 0.00 H new ATOM 0 HE2 TYR A 59 -3.306 -5.583 -0.978 1.00 0.00 H new ATOM 0 HH TYR A 59 -3.411 -7.828 -2.929 1.00 0.00 H new ATOM 946 N MET A 60 -4.850 0.889 -4.570 1.00 0.00 N ATOM 947 CA MET A 60 -5.004 2.367 -4.448 1.00 0.00 C ATOM 948 C MET A 60 -6.293 2.814 -5.139 1.00 0.00 C ATOM 949 O MET A 60 -7.042 3.618 -4.621 1.00 0.00 O ATOM 950 CB MET A 60 -3.794 2.958 -5.157 1.00 0.00 C ATOM 951 CG MET A 60 -3.025 3.858 -4.184 1.00 0.00 C ATOM 952 SD MET A 60 -1.319 4.004 -4.740 1.00 0.00 S ATOM 953 CE MET A 60 -0.926 2.260 -4.522 1.00 0.00 C ATOM 0 H MET A 60 -3.960 0.577 -4.959 1.00 0.00 H new ATOM 0 HA MET A 60 -5.062 2.690 -3.409 1.00 0.00 H new ATOM 0 HB2 MET A 60 -3.147 2.160 -5.521 1.00 0.00 H new ATOM 0 HB3 MET A 60 -4.113 3.532 -6.027 1.00 0.00 H new ATOM 0 HG2 MET A 60 -3.490 4.843 -4.135 1.00 0.00 H new ATOM 0 HG3 MET A 60 -3.058 3.439 -3.178 1.00 0.00 H new ATOM 0 HE1 MET A 60 -0.043 2.162 -3.891 1.00 0.00 H new ATOM 0 HE2 MET A 60 -1.768 1.754 -4.049 1.00 0.00 H new ATOM 0 HE3 MET A 60 -0.730 1.807 -5.494 1.00 0.00 H new ATOM 963 N LYS A 61 -6.554 2.292 -6.307 1.00 0.00 N ATOM 964 CA LYS A 61 -7.794 2.680 -7.038 1.00 0.00 C ATOM 965 C LYS A 61 -9.023 2.375 -6.180 1.00 0.00 C ATOM 966 O LYS A 61 -9.910 3.195 -6.042 1.00 0.00 O ATOM 967 CB LYS A 61 -7.794 1.824 -8.305 1.00 0.00 C ATOM 968 CG LYS A 61 -8.294 2.661 -9.485 1.00 0.00 C ATOM 969 CD LYS A 61 -7.588 2.213 -10.766 1.00 0.00 C ATOM 970 CE LYS A 61 -8.615 2.078 -11.893 1.00 0.00 C ATOM 971 NZ LYS A 61 -8.042 1.057 -12.814 1.00 0.00 N ATOM 0 H LYS A 61 -5.962 1.614 -6.786 1.00 0.00 H new ATOM 0 HA LYS A 61 -7.824 3.745 -7.270 1.00 0.00 H new ATOM 0 HB2 LYS A 61 -6.789 1.454 -8.507 1.00 0.00 H new ATOM 0 HB3 LYS A 61 -8.433 0.951 -8.167 1.00 0.00 H new ATOM 0 HG2 LYS A 61 -9.373 2.548 -9.593 1.00 0.00 H new ATOM 0 HG3 LYS A 61 -8.101 3.718 -9.302 1.00 0.00 H new ATOM 0 HD2 LYS A 61 -6.821 2.936 -11.043 1.00 0.00 H new ATOM 0 HD3 LYS A 61 -7.084 1.260 -10.602 1.00 0.00 H new ATOM 0 HE2 LYS A 61 -9.585 1.763 -11.508 1.00 0.00 H new ATOM 0 HE3 LYS A 61 -8.768 3.029 -12.404 1.00 0.00 H new ATOM 0 HZ1 LYS A 61 -8.690 0.909 -13.614 1.00 0.00 H new ATOM 0 HZ2 LYS A 61 -7.122 1.388 -13.170 1.00 0.00 H new ATOM 0 HZ3 LYS A 61 -7.913 0.161 -12.302 1.00 0.00 H new ATOM 985 N ASN A 62 -9.083 1.210 -5.595 1.00 0.00 N ATOM 986 CA ASN A 62 -10.256 0.875 -4.739 1.00 0.00 C ATOM 987 C ASN A 62 -10.176 1.670 -3.436 1.00 0.00 C ATOM 988 O ASN A 62 -11.125 2.301 -3.017 1.00 0.00 O ATOM 989 CB ASN A 62 -10.135 -0.626 -4.467 1.00 0.00 C ATOM 990 CG ASN A 62 -11.217 -1.375 -5.246 1.00 0.00 C ATOM 991 OD1 ASN A 62 -12.313 -0.880 -5.416 1.00 0.00 O ATOM 992 ND2 ASN A 62 -10.954 -2.558 -5.731 1.00 0.00 N ATOM 0 H ASN A 62 -8.375 0.480 -5.672 1.00 0.00 H new ATOM 0 HA ASN A 62 -11.208 1.119 -5.211 1.00 0.00 H new ATOM 0 HB2 ASN A 62 -9.148 -0.981 -4.762 1.00 0.00 H new ATOM 0 HB3 ASN A 62 -10.239 -0.822 -3.400 1.00 0.00 H new ATOM 0 HD21 ASN A 62 -11.669 -3.066 -6.252 1.00 0.00 H new ATOM 0 HD22 ASN A 62 -10.034 -2.974 -5.589 1.00 0.00 H new