USER MOD reduce.3.24.130724 H: found=0, std=0, add=589, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 590 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 49 GLN :FLIP amide:sc= -1.6! C(o=-8.8!,f=-1.3!) USER MOD Set 1.2: A 52 LYS NZ :NH3+ -126:sc= 0.322 (180deg=0) USER MOD Set 2.1: A 35 MET CE :methyl -178:sc= -1.44 (180deg=-1.53) USER MOD Set 2.2: A 50 MET CE :methyl 171:sc= -0.861 (180deg=-1.11) USER MOD Set 3.1: A 29 SER OG : rot 22:sc= -0.73 USER MOD Set 3.2: A 33 HIS : no HD1:sc= -4.48! C(o=-5.2!,f=-8.3!) USER MOD Single : A 12 LYS NZ :NH3+ 162:sc=-0.00754 (180deg=-0.386) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 GLN : amide:sc= 0 K(o=0,f=-1.3!) USER MOD Single : A 23 ASN : amide:sc= -2.45! C(o=-2.4!,f=-8.6!) USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 37 ASN : amide:sc= -0.223 K(o=-0.22,f=-1.7) USER MOD Single : A 41 LYS NZ :NH3+ -161:sc= -0.0572 (180deg=-0.446) USER MOD Single : A 43 THR OG1 : rot -59:sc= -0.255 USER MOD Single : A 61 GLN : amide:sc= -2.64! C(o=-2.6!,f=-4.5!) USER MOD Single : A 63 ASN :FLIP amide:sc= -4.63! C(o=-7.1!,f=-4.6!) USER MOD Single : A 64 TYR OH : rot 180:sc= 0 USER MOD Single : A 69 LYS NZ :NH3+ 152:sc= -1.62 (180deg=-3.18!) USER MOD Single : A 70 MET CE :methyl -144:sc= -2.27 (180deg=-4.81!) USER MOD Single : A 71 MET CE :methyl -152:sc= -0.213 (180deg=-1.19) USER MOD Single : A 72 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 73 THR OG1 : rot 94:sc= 1.24 USER MOD Single : A 81 ASN : amide:sc= -1.34! C(o=-1.3!,f=-13!) USER MOD Single : A 84 SER OG : rot -93:sc= 0.191 USER MOD ----------------------------------------------------------------- ATOM 107 N GLU A 9 13.810 -1.591 -2.684 1.00 0.00 N ATOM 108 CA GLU A 9 13.587 -0.835 -3.912 1.00 0.00 C ATOM 109 C GLU A 9 12.105 -0.819 -4.268 1.00 0.00 C ATOM 110 O GLU A 9 11.556 0.221 -4.630 1.00 0.00 O ATOM 111 CB GLU A 9 14.378 -1.464 -5.062 1.00 0.00 C ATOM 112 CG GLU A 9 15.876 -1.291 -4.806 1.00 0.00 C ATOM 113 CD GLU A 9 16.677 -1.986 -5.903 1.00 0.00 C ATOM 114 OE1 GLU A 9 16.061 -2.557 -6.787 1.00 0.00 O ATOM 115 OE2 GLU A 9 17.894 -1.939 -5.842 1.00 0.00 O ATOM 0 HA GLU A 9 13.925 0.189 -3.752 1.00 0.00 H new ATOM 0 HB2 GLU A 9 14.133 -2.523 -5.150 1.00 0.00 H new ATOM 0 HB3 GLU A 9 14.103 -0.994 -6.006 1.00 0.00 H new ATOM 0 HG2 GLU A 9 16.128 -0.231 -4.776 1.00 0.00 H new ATOM 0 HG3 GLU A 9 16.138 -1.708 -3.834 1.00 0.00 H new ATOM 122 N GLU A 10 11.458 -1.974 -4.156 1.00 0.00 N ATOM 123 CA GLU A 10 10.037 -2.072 -4.467 1.00 0.00 C ATOM 124 C GLU A 10 9.232 -1.100 -3.611 1.00 0.00 C ATOM 125 O GLU A 10 8.407 -0.346 -4.127 1.00 0.00 O ATOM 126 CB GLU A 10 9.548 -3.502 -4.215 1.00 0.00 C ATOM 127 CG GLU A 10 8.062 -3.607 -4.569 1.00 0.00 C ATOM 128 CD GLU A 10 7.580 -5.041 -4.380 1.00 0.00 C ATOM 129 OE1 GLU A 10 8.422 -5.922 -4.289 1.00 0.00 O ATOM 130 OE2 GLU A 10 6.374 -5.239 -4.332 1.00 0.00 O ATOM 0 H GLU A 10 11.890 -2.848 -3.855 1.00 0.00 H new ATOM 0 HA GLU A 10 9.894 -1.816 -5.517 1.00 0.00 H new ATOM 0 HB2 GLU A 10 10.126 -4.205 -4.815 1.00 0.00 H new ATOM 0 HB3 GLU A 10 9.703 -3.771 -3.170 1.00 0.00 H new ATOM 0 HG2 GLU A 10 7.481 -2.934 -3.939 1.00 0.00 H new ATOM 0 HG3 GLU A 10 7.903 -3.294 -5.601 1.00 0.00 H new ATOM 137 N LEU A 11 9.468 -1.130 -2.310 1.00 0.00 N ATOM 138 CA LEU A 11 8.745 -0.255 -1.394 1.00 0.00 C ATOM 139 C LEU A 11 8.924 1.200 -1.800 1.00 0.00 C ATOM 140 O LEU A 11 7.967 1.977 -1.793 1.00 0.00 O ATOM 141 CB LEU A 11 9.274 -0.448 0.030 1.00 0.00 C ATOM 142 CG LEU A 11 8.962 -1.868 0.507 1.00 0.00 C ATOM 143 CD1 LEU A 11 9.715 -2.151 1.811 1.00 0.00 C ATOM 144 CD2 LEU A 11 7.451 -2.016 0.745 1.00 0.00 C ATOM 0 H LEU A 11 10.149 -1.745 -1.864 1.00 0.00 H new ATOM 0 HA LEU A 11 7.686 -0.510 -1.433 1.00 0.00 H new ATOM 0 HB2 LEU A 11 10.350 -0.273 0.056 1.00 0.00 H new ATOM 0 HB3 LEU A 11 8.817 0.280 0.700 1.00 0.00 H new ATOM 0 HG LEU A 11 9.278 -2.579 -0.256 1.00 0.00 H new ATOM 0 HD11 LEU A 11 9.491 -3.163 2.148 1.00 0.00 H new ATOM 0 HD12 LEU A 11 10.787 -2.055 1.640 1.00 0.00 H new ATOM 0 HD13 LEU A 11 9.403 -1.437 2.573 1.00 0.00 H new ATOM 0 HD21 LEU A 11 7.234 -3.029 1.085 1.00 0.00 H new ATOM 0 HD22 LEU A 11 7.131 -1.302 1.504 1.00 0.00 H new ATOM 0 HD23 LEU A 11 6.916 -1.822 -0.184 1.00 0.00 H new ATOM 156 N LYS A 12 10.150 1.569 -2.157 1.00 0.00 N ATOM 157 CA LYS A 12 10.427 2.942 -2.569 1.00 0.00 C ATOM 158 C LYS A 12 9.725 3.276 -3.876 1.00 0.00 C ATOM 159 O LYS A 12 9.011 4.273 -3.967 1.00 0.00 O ATOM 160 CB LYS A 12 11.938 3.128 -2.738 1.00 0.00 C ATOM 161 CG LYS A 12 12.621 3.099 -1.363 1.00 0.00 C ATOM 162 CD LYS A 12 12.570 4.496 -0.734 1.00 0.00 C ATOM 163 CE LYS A 12 13.242 4.465 0.635 1.00 0.00 C ATOM 164 NZ LYS A 12 14.699 4.198 0.467 1.00 0.00 N ATOM 0 H LYS A 12 10.958 0.947 -2.170 1.00 0.00 H new ATOM 0 HA LYS A 12 10.051 3.614 -1.798 1.00 0.00 H new ATOM 0 HB2 LYS A 12 12.342 2.339 -3.372 1.00 0.00 H new ATOM 0 HB3 LYS A 12 12.144 4.075 -3.237 1.00 0.00 H new ATOM 0 HG2 LYS A 12 12.124 2.378 -0.714 1.00 0.00 H new ATOM 0 HG3 LYS A 12 13.656 2.773 -1.467 1.00 0.00 H new ATOM 0 HD2 LYS A 12 13.072 5.216 -1.381 1.00 0.00 H new ATOM 0 HD3 LYS A 12 11.535 4.824 -0.635 1.00 0.00 H new ATOM 0 HE2 LYS A 12 13.092 5.415 1.147 1.00 0.00 H new ATOM 0 HE3 LYS A 12 12.789 3.693 1.257 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 15.204 4.472 1.333 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 14.848 3.185 0.286 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 15.063 4.750 -0.336 1.00 0.00 H new ATOM 178 N GLU A 13 9.926 2.434 -4.880 1.00 0.00 N ATOM 179 CA GLU A 13 9.302 2.652 -6.181 1.00 0.00 C ATOM 180 C GLU A 13 7.794 2.810 -6.031 1.00 0.00 C ATOM 181 O GLU A 13 7.217 3.813 -6.457 1.00 0.00 O ATOM 182 CB GLU A 13 9.603 1.472 -7.106 1.00 0.00 C ATOM 183 CG GLU A 13 11.087 1.471 -7.476 1.00 0.00 C ATOM 184 CD GLU A 13 11.423 0.223 -8.285 1.00 0.00 C ATOM 185 OE1 GLU A 13 10.550 -0.617 -8.433 1.00 0.00 O ATOM 186 OE2 GLU A 13 12.553 0.117 -8.733 1.00 0.00 O ATOM 0 H GLU A 13 10.511 1.600 -4.822 1.00 0.00 H new ATOM 0 HA GLU A 13 9.711 3.566 -6.612 1.00 0.00 H new ATOM 0 HB2 GLU A 13 9.341 0.536 -6.614 1.00 0.00 H new ATOM 0 HB3 GLU A 13 8.994 1.540 -8.007 1.00 0.00 H new ATOM 0 HG2 GLU A 13 11.327 2.364 -8.053 1.00 0.00 H new ATOM 0 HG3 GLU A 13 11.695 1.503 -6.572 1.00 0.00 H new ATOM 193 N ALA A 14 7.158 1.818 -5.415 1.00 0.00 N ATOM 194 CA ALA A 14 5.714 1.862 -5.212 1.00 0.00 C ATOM 195 C ALA A 14 5.322 3.102 -4.417 1.00 0.00 C ATOM 196 O ALA A 14 4.396 3.823 -4.790 1.00 0.00 O ATOM 197 CB ALA A 14 5.255 0.606 -4.468 1.00 0.00 C ATOM 0 H ALA A 14 7.614 0.982 -5.051 1.00 0.00 H new ATOM 0 HA ALA A 14 5.228 1.904 -6.187 1.00 0.00 H new ATOM 0 HB1 ALA A 14 4.176 0.645 -4.320 1.00 0.00 H new ATOM 0 HB2 ALA A 14 5.509 -0.277 -5.054 1.00 0.00 H new ATOM 0 HB3 ALA A 14 5.753 0.554 -3.500 1.00 0.00 H new ATOM 203 N PHE A 15 6.032 3.346 -3.324 1.00 0.00 N ATOM 204 CA PHE A 15 5.738 4.501 -2.479 1.00 0.00 C ATOM 205 C PHE A 15 5.675 5.771 -3.319 1.00 0.00 C ATOM 206 O PHE A 15 4.733 6.556 -3.204 1.00 0.00 O ATOM 207 CB PHE A 15 6.826 4.651 -1.413 1.00 0.00 C ATOM 208 CG PHE A 15 6.574 5.907 -0.609 1.00 0.00 C ATOM 209 CD1 PHE A 15 5.451 5.992 0.219 1.00 0.00 C ATOM 210 CD2 PHE A 15 7.467 6.986 -0.693 1.00 0.00 C ATOM 211 CE1 PHE A 15 5.216 7.154 0.962 1.00 0.00 C ATOM 212 CE2 PHE A 15 7.231 8.147 0.049 1.00 0.00 C ATOM 213 CZ PHE A 15 6.108 8.232 0.877 1.00 0.00 C ATOM 0 H PHE A 15 6.808 2.768 -3.002 1.00 0.00 H new ATOM 0 HA PHE A 15 4.772 4.345 -1.999 1.00 0.00 H new ATOM 0 HB2 PHE A 15 6.829 3.781 -0.757 1.00 0.00 H new ATOM 0 HB3 PHE A 15 7.808 4.699 -1.884 1.00 0.00 H new ATOM 0 HD1 PHE A 15 4.765 5.161 0.285 1.00 0.00 H new ATOM 0 HD2 PHE A 15 8.336 6.920 -1.331 1.00 0.00 H new ATOM 0 HE1 PHE A 15 4.348 7.220 1.601 1.00 0.00 H new ATOM 0 HE2 PHE A 15 7.917 8.979 -0.018 1.00 0.00 H new ATOM 0 HZ PHE A 15 5.928 9.129 1.451 1.00 0.00 H new ATOM 223 N LYS A 16 6.676 5.966 -4.170 1.00 0.00 N ATOM 224 CA LYS A 16 6.718 7.142 -5.028 1.00 0.00 C ATOM 225 C LYS A 16 5.544 7.141 -6.002 1.00 0.00 C ATOM 226 O LYS A 16 5.020 8.198 -6.358 1.00 0.00 O ATOM 227 CB LYS A 16 8.033 7.174 -5.809 1.00 0.00 C ATOM 228 CG LYS A 16 8.123 8.473 -6.613 1.00 0.00 C ATOM 229 CD LYS A 16 9.468 8.537 -7.335 1.00 0.00 C ATOM 230 CE LYS A 16 9.563 9.842 -8.126 1.00 0.00 C ATOM 231 NZ LYS A 16 10.872 9.898 -8.838 1.00 0.00 N ATOM 0 H LYS A 16 7.464 5.329 -4.283 1.00 0.00 H new ATOM 0 HA LYS A 16 6.649 8.028 -4.398 1.00 0.00 H new ATOM 0 HB2 LYS A 16 8.877 7.100 -5.123 1.00 0.00 H new ATOM 0 HB3 LYS A 16 8.091 6.316 -6.478 1.00 0.00 H new ATOM 0 HG2 LYS A 16 7.308 8.522 -7.335 1.00 0.00 H new ATOM 0 HG3 LYS A 16 8.014 9.331 -5.950 1.00 0.00 H new ATOM 0 HD2 LYS A 16 10.283 8.477 -6.614 1.00 0.00 H new ATOM 0 HD3 LYS A 16 9.573 7.685 -8.006 1.00 0.00 H new ATOM 0 HE2 LYS A 16 8.744 9.906 -8.843 1.00 0.00 H new ATOM 0 HE3 LYS A 16 9.466 10.695 -7.454 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 10.937 10.786 -9.376 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 11.646 9.856 -8.145 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 10.947 9.091 -9.490 1.00 0.00 H new ATOM 245 N VAL A 17 5.141 5.951 -6.431 1.00 0.00 N ATOM 246 CA VAL A 17 4.020 5.825 -7.356 1.00 0.00 C ATOM 247 C VAL A 17 2.700 6.156 -6.663 1.00 0.00 C ATOM 248 O VAL A 17 1.861 6.871 -7.211 1.00 0.00 O ATOM 249 CB VAL A 17 3.966 4.403 -7.919 1.00 0.00 C ATOM 250 CG1 VAL A 17 2.689 4.224 -8.744 1.00 0.00 C ATOM 251 CG2 VAL A 17 5.188 4.164 -8.811 1.00 0.00 C ATOM 0 H VAL A 17 5.569 5.067 -6.157 1.00 0.00 H new ATOM 0 HA VAL A 17 4.168 6.534 -8.171 1.00 0.00 H new ATOM 0 HB VAL A 17 3.967 3.687 -7.097 1.00 0.00 H new ATOM 0 HG11 VAL A 17 2.653 3.211 -9.144 1.00 0.00 H new ATOM 0 HG12 VAL A 17 1.819 4.395 -8.110 1.00 0.00 H new ATOM 0 HG13 VAL A 17 2.684 4.939 -9.567 1.00 0.00 H new ATOM 0 HG21 VAL A 17 5.152 3.152 -9.214 1.00 0.00 H new ATOM 0 HG22 VAL A 17 5.185 4.881 -9.632 1.00 0.00 H new ATOM 0 HG23 VAL A 17 6.097 4.289 -8.223 1.00 0.00 H new ATOM 261 N PHE A 18 2.524 5.626 -5.457 1.00 0.00 N ATOM 262 CA PHE A 18 1.305 5.868 -4.698 1.00 0.00 C ATOM 263 C PHE A 18 1.266 7.304 -4.191 1.00 0.00 C ATOM 264 O PHE A 18 0.224 7.957 -4.239 1.00 0.00 O ATOM 265 CB PHE A 18 1.219 4.892 -3.515 1.00 0.00 C ATOM 266 CG PHE A 18 0.663 3.567 -3.987 1.00 0.00 C ATOM 267 CD1 PHE A 18 -0.712 3.435 -4.221 1.00 0.00 C ATOM 268 CD2 PHE A 18 1.517 2.478 -4.188 1.00 0.00 C ATOM 269 CE1 PHE A 18 -1.231 2.213 -4.657 1.00 0.00 C ATOM 270 CE2 PHE A 18 0.998 1.256 -4.625 1.00 0.00 C ATOM 271 CZ PHE A 18 -0.377 1.123 -4.860 1.00 0.00 C ATOM 0 H PHE A 18 3.206 5.030 -4.988 1.00 0.00 H new ATOM 0 HA PHE A 18 0.451 5.708 -5.356 1.00 0.00 H new ATOM 0 HB2 PHE A 18 2.207 4.748 -3.077 1.00 0.00 H new ATOM 0 HB3 PHE A 18 0.582 5.307 -2.734 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -1.370 4.277 -4.065 1.00 0.00 H new ATOM 0 HD2 PHE A 18 2.577 2.581 -4.006 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -2.291 2.110 -4.837 1.00 0.00 H new ATOM 0 HE2 PHE A 18 1.657 0.414 -4.782 1.00 0.00 H new ATOM 0 HZ PHE A 18 -0.778 0.179 -5.198 1.00 0.00 H new ATOM 281 N ASP A 19 2.402 7.784 -3.703 1.00 0.00 N ATOM 282 CA ASP A 19 2.484 9.141 -3.183 1.00 0.00 C ATOM 283 C ASP A 19 2.577 10.142 -4.331 1.00 0.00 C ATOM 284 O ASP A 19 3.593 10.816 -4.498 1.00 0.00 O ATOM 285 CB ASP A 19 3.709 9.283 -2.279 1.00 0.00 C ATOM 286 CG ASP A 19 3.618 10.579 -1.477 1.00 0.00 C ATOM 287 OD1 ASP A 19 2.545 11.164 -1.453 1.00 0.00 O ATOM 288 OD2 ASP A 19 4.620 10.965 -0.898 1.00 0.00 O ATOM 0 H ASP A 19 3.274 7.257 -3.657 1.00 0.00 H new ATOM 0 HA ASP A 19 1.584 9.346 -2.604 1.00 0.00 H new ATOM 0 HB2 ASP A 19 3.773 8.431 -1.603 1.00 0.00 H new ATOM 0 HB3 ASP A 19 4.618 9.281 -2.881 1.00 0.00 H new ATOM 293 N LYS A 20 1.510 10.234 -5.119 1.00 0.00 N ATOM 294 CA LYS A 20 1.486 11.153 -6.251 1.00 0.00 C ATOM 295 C LYS A 20 1.695 12.586 -5.775 1.00 0.00 C ATOM 296 O LYS A 20 2.486 13.332 -6.352 1.00 0.00 O ATOM 297 CB LYS A 20 0.146 11.044 -6.980 1.00 0.00 C ATOM 298 CG LYS A 20 0.188 11.889 -8.256 1.00 0.00 C ATOM 299 CD LYS A 20 -1.098 11.671 -9.055 1.00 0.00 C ATOM 300 CE LYS A 20 -1.035 12.482 -10.351 1.00 0.00 C ATOM 301 NZ LYS A 20 -2.229 12.173 -11.189 1.00 0.00 N ATOM 0 H LYS A 20 0.657 9.688 -4.996 1.00 0.00 H new ATOM 0 HA LYS A 20 2.293 10.887 -6.934 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -0.062 10.003 -7.227 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -0.661 11.385 -6.332 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.297 12.944 -8.003 1.00 0.00 H new ATOM 0 HG3 LYS A 20 1.054 11.614 -8.858 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -1.223 10.612 -9.281 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -1.962 11.975 -8.464 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -1.002 13.548 -10.124 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -0.122 12.244 -10.897 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -2.187 12.724 -12.070 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -2.241 11.158 -11.416 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -3.093 12.421 -10.667 1.00 0.00 H new ATOM 315 N ASP A 21 0.985 12.964 -4.721 1.00 0.00 N ATOM 316 CA ASP A 21 1.101 14.313 -4.177 1.00 0.00 C ATOM 317 C ASP A 21 2.485 14.524 -3.567 1.00 0.00 C ATOM 318 O ASP A 21 2.859 15.641 -3.218 1.00 0.00 O ATOM 319 CB ASP A 21 0.033 14.537 -3.101 1.00 0.00 C ATOM 320 CG ASP A 21 -1.291 13.931 -3.549 1.00 0.00 C ATOM 321 OD1 ASP A 21 -1.895 14.476 -4.459 1.00 0.00 O ATOM 322 OD2 ASP A 21 -1.679 12.923 -2.976 1.00 0.00 O ATOM 0 H ASP A 21 0.326 12.361 -4.227 1.00 0.00 H new ATOM 0 HA ASP A 21 0.956 15.026 -4.989 1.00 0.00 H new ATOM 0 HB2 ASP A 21 0.351 14.084 -2.162 1.00 0.00 H new ATOM 0 HB3 ASP A 21 -0.090 15.604 -2.915 1.00 0.00 H new ATOM 327 N GLN A 22 3.242 13.436 -3.441 1.00 0.00 N ATOM 328 CA GLN A 22 4.583 13.507 -2.872 1.00 0.00 C ATOM 329 C GLN A 22 4.557 14.269 -1.549 1.00 0.00 C ATOM 330 O GLN A 22 5.525 14.935 -1.180 1.00 0.00 O ATOM 331 CB GLN A 22 5.528 14.210 -3.851 1.00 0.00 C ATOM 332 CG GLN A 22 6.976 13.833 -3.523 1.00 0.00 C ATOM 333 CD GLN A 22 7.930 14.569 -4.453 1.00 0.00 C ATOM 334 OE1 GLN A 22 7.495 15.358 -5.291 1.00 0.00 O ATOM 335 NE2 GLN A 22 9.214 14.359 -4.354 1.00 0.00 N ATOM 0 H GLN A 22 2.950 12.500 -3.724 1.00 0.00 H new ATOM 0 HA GLN A 22 4.939 12.493 -2.690 1.00 0.00 H new ATOM 0 HB2 GLN A 22 5.289 13.922 -4.875 1.00 0.00 H new ATOM 0 HB3 GLN A 22 5.399 15.290 -3.786 1.00 0.00 H new ATOM 0 HG2 GLN A 22 7.200 14.084 -2.486 1.00 0.00 H new ATOM 0 HG3 GLN A 22 7.112 12.757 -3.627 1.00 0.00 H new ATOM 0 HE21 GLN A 22 9.572 13.704 -3.658 1.00 0.00 H new ATOM 0 HE22 GLN A 22 9.860 14.850 -4.972 1.00 0.00 H new ATOM 344 N ASN A 23 3.441 14.174 -0.837 1.00 0.00 N ATOM 345 CA ASN A 23 3.302 14.865 0.442 1.00 0.00 C ATOM 346 C ASN A 23 3.897 14.029 1.566 1.00 0.00 C ATOM 347 O ASN A 23 3.896 14.440 2.726 1.00 0.00 O ATOM 348 CB ASN A 23 1.824 15.133 0.732 1.00 0.00 C ATOM 349 CG ASN A 23 1.054 13.818 0.777 1.00 0.00 C ATOM 350 OD1 ASN A 23 1.510 12.815 0.230 1.00 0.00 O ATOM 351 ND2 ASN A 23 -0.093 13.764 1.398 1.00 0.00 N ATOM 0 H ASN A 23 2.625 13.631 -1.119 1.00 0.00 H new ATOM 0 HA ASN A 23 3.838 15.812 0.384 1.00 0.00 H new ATOM 0 HB2 ASN A 23 1.721 15.657 1.682 1.00 0.00 H new ATOM 0 HB3 ASN A 23 1.406 15.782 -0.037 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -0.614 12.888 1.431 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -0.468 14.598 1.850 1.00 0.00 H new ATOM 358 N GLY A 24 4.413 12.855 1.215 1.00 0.00 N ATOM 359 CA GLY A 24 5.019 11.968 2.205 1.00 0.00 C ATOM 360 C GLY A 24 4.017 10.935 2.692 1.00 0.00 C ATOM 361 O GLY A 24 4.398 9.876 3.194 1.00 0.00 O ATOM 0 H GLY A 24 4.424 12.497 0.260 1.00 0.00 H new ATOM 0 HA2 GLY A 24 5.883 11.466 1.769 1.00 0.00 H new ATOM 0 HA3 GLY A 24 5.383 12.553 3.049 1.00 0.00 H new ATOM 365 N TYR A 25 2.730 11.245 2.548 1.00 0.00 N ATOM 366 CA TYR A 25 1.673 10.333 2.985 1.00 0.00 C ATOM 367 C TYR A 25 0.762 9.980 1.822 1.00 0.00 C ATOM 368 O TYR A 25 0.669 10.717 0.845 1.00 0.00 O ATOM 369 CB TYR A 25 0.853 10.985 4.098 1.00 0.00 C ATOM 370 CG TYR A 25 1.774 11.747 5.024 1.00 0.00 C ATOM 371 CD1 TYR A 25 2.902 11.123 5.562 1.00 0.00 C ATOM 372 CD2 TYR A 25 1.493 13.080 5.346 1.00 0.00 C ATOM 373 CE1 TYR A 25 3.753 11.826 6.418 1.00 0.00 C ATOM 374 CE2 TYR A 25 2.345 13.787 6.202 1.00 0.00 C ATOM 375 CZ TYR A 25 3.476 13.160 6.738 1.00 0.00 C ATOM 376 OH TYR A 25 4.316 13.857 7.583 1.00 0.00 O ATOM 0 H TYR A 25 2.394 12.115 2.135 1.00 0.00 H new ATOM 0 HA TYR A 25 2.135 9.420 3.360 1.00 0.00 H new ATOM 0 HB2 TYR A 25 0.111 11.659 3.670 1.00 0.00 H new ATOM 0 HB3 TYR A 25 0.308 10.224 4.656 1.00 0.00 H new ATOM 0 HD1 TYR A 25 3.117 10.094 5.315 1.00 0.00 H new ATOM 0 HD2 TYR A 25 0.619 13.563 4.934 1.00 0.00 H new ATOM 0 HE1 TYR A 25 4.624 11.340 6.833 1.00 0.00 H new ATOM 0 HE2 TYR A 25 2.130 14.816 6.449 1.00 0.00 H new ATOM 0 HH TYR A 25 3.979 14.770 7.699 1.00 0.00 H new ATOM 386 N ILE A 26 0.089 8.837 1.930 1.00 0.00 N ATOM 387 CA ILE A 26 -0.818 8.385 0.873 1.00 0.00 C ATOM 388 C ILE A 26 -2.265 8.525 1.323 1.00 0.00 C ATOM 389 O ILE A 26 -2.628 8.124 2.432 1.00 0.00 O ATOM 390 CB ILE A 26 -0.530 6.928 0.526 1.00 0.00 C ATOM 391 CG1 ILE A 26 0.907 6.803 0.014 1.00 0.00 C ATOM 392 CG2 ILE A 26 -1.500 6.462 -0.561 1.00 0.00 C ATOM 393 CD1 ILE A 26 1.299 5.325 -0.051 1.00 0.00 C ATOM 0 H ILE A 26 0.152 8.209 2.732 1.00 0.00 H new ATOM 0 HA ILE A 26 -0.659 9.005 -0.010 1.00 0.00 H new ATOM 0 HB ILE A 26 -0.656 6.310 1.415 1.00 0.00 H new ATOM 0 HG12 ILE A 26 0.993 7.257 -0.973 1.00 0.00 H new ATOM 0 HG13 ILE A 26 1.587 7.342 0.673 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -1.295 5.421 -0.810 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -2.524 6.554 -0.199 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -1.373 7.079 -1.451 1.00 0.00 H new ATOM 0 HD11 ILE A 26 2.322 5.236 -0.416 1.00 0.00 H new ATOM 0 HD12 ILE A 26 1.229 4.886 0.944 1.00 0.00 H new ATOM 0 HD13 ILE A 26 0.625 4.799 -0.728 1.00 0.00 H new ATOM 405 N SER A 27 -3.094 9.106 0.456 1.00 0.00 N ATOM 406 CA SER A 27 -4.510 9.303 0.771 1.00 0.00 C ATOM 407 C SER A 27 -5.368 8.275 0.042 1.00 0.00 C ATOM 408 O SER A 27 -4.853 7.326 -0.548 1.00 0.00 O ATOM 409 CB SER A 27 -4.942 10.711 0.371 1.00 0.00 C ATOM 410 OG SER A 27 -4.967 10.809 -1.046 1.00 0.00 O ATOM 0 H SER A 27 -2.813 9.446 -0.464 1.00 0.00 H new ATOM 0 HA SER A 27 -4.646 9.175 1.845 1.00 0.00 H new ATOM 0 HB2 SER A 27 -5.928 10.931 0.780 1.00 0.00 H new ATOM 0 HB3 SER A 27 -4.253 11.447 0.786 1.00 0.00 H new ATOM 0 HG SER A 27 -5.246 11.712 -1.307 1.00 0.00 H new ATOM 416 N ALA A 28 -6.682 8.471 0.089 1.00 0.00 N ATOM 417 CA ALA A 28 -7.605 7.557 -0.573 1.00 0.00 C ATOM 418 C ALA A 28 -7.597 7.787 -2.081 1.00 0.00 C ATOM 419 O ALA A 28 -7.639 6.836 -2.863 1.00 0.00 O ATOM 420 CB ALA A 28 -9.020 7.761 -0.030 1.00 0.00 C ATOM 0 H ALA A 28 -7.129 9.249 0.575 1.00 0.00 H new ATOM 0 HA ALA A 28 -7.283 6.535 -0.372 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -9.704 7.075 -0.529 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -9.030 7.567 1.042 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -9.336 8.787 -0.216 1.00 0.00 H new ATOM 426 N SER A 29 -7.551 9.052 -2.484 1.00 0.00 N ATOM 427 CA SER A 29 -7.556 9.392 -3.903 1.00 0.00 C ATOM 428 C SER A 29 -6.481 8.605 -4.643 1.00 0.00 C ATOM 429 O SER A 29 -6.748 8.007 -5.679 1.00 0.00 O ATOM 430 CB SER A 29 -7.300 10.891 -4.077 1.00 0.00 C ATOM 431 OG SER A 29 -7.737 11.295 -5.367 1.00 0.00 O ATOM 0 H SER A 29 -7.510 9.853 -1.854 1.00 0.00 H new ATOM 0 HA SER A 29 -8.531 9.136 -4.318 1.00 0.00 H new ATOM 0 HB2 SER A 29 -7.830 11.454 -3.308 1.00 0.00 H new ATOM 0 HB3 SER A 29 -6.238 11.107 -3.956 1.00 0.00 H new ATOM 0 HG SER A 29 -8.401 10.657 -5.702 1.00 0.00 H new ATOM 437 N GLU A 30 -5.273 8.597 -4.090 1.00 0.00 N ATOM 438 CA GLU A 30 -4.170 7.864 -4.703 1.00 0.00 C ATOM 439 C GLU A 30 -4.432 6.365 -4.642 1.00 0.00 C ATOM 440 O GLU A 30 -4.086 5.625 -5.563 1.00 0.00 O ATOM 441 CB GLU A 30 -2.863 8.192 -3.984 1.00 0.00 C ATOM 442 CG GLU A 30 -2.458 9.635 -4.297 1.00 0.00 C ATOM 443 CD GLU A 30 -1.219 10.014 -3.492 1.00 0.00 C ATOM 444 OE1 GLU A 30 -0.992 9.402 -2.462 1.00 0.00 O ATOM 445 OE2 GLU A 30 -0.513 10.913 -3.916 1.00 0.00 O ATOM 0 H GLU A 30 -5.033 9.085 -3.227 1.00 0.00 H new ATOM 0 HA GLU A 30 -4.089 8.164 -5.748 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -2.984 8.062 -2.909 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -2.078 7.505 -4.302 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -2.256 9.742 -5.363 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -3.278 10.312 -4.058 1.00 0.00 H new ATOM 452 N LEU A 31 -5.036 5.916 -3.550 1.00 0.00 N ATOM 453 CA LEU A 31 -5.321 4.503 -3.389 1.00 0.00 C ATOM 454 C LEU A 31 -6.278 4.015 -4.475 1.00 0.00 C ATOM 455 O LEU A 31 -5.988 3.062 -5.202 1.00 0.00 O ATOM 456 CB LEU A 31 -5.961 4.258 -2.005 1.00 0.00 C ATOM 457 CG LEU A 31 -5.619 2.841 -1.521 1.00 0.00 C ATOM 458 CD1 LEU A 31 -6.022 1.818 -2.591 1.00 0.00 C ATOM 459 CD2 LEU A 31 -4.099 2.742 -1.255 1.00 0.00 C ATOM 0 H LEU A 31 -5.334 6.505 -2.772 1.00 0.00 H new ATOM 0 HA LEU A 31 -4.384 3.952 -3.471 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -5.597 4.995 -1.289 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -7.042 4.381 -2.067 1.00 0.00 H new ATOM 0 HG LEU A 31 -6.164 2.631 -0.601 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -5.778 0.814 -2.244 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -7.094 1.888 -2.776 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -5.481 2.025 -3.514 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -3.854 1.737 -0.911 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -3.554 2.954 -2.175 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -3.815 3.466 -0.491 1.00 0.00 H new ATOM 471 N ARG A 32 -7.422 4.675 -4.580 1.00 0.00 N ATOM 472 CA ARG A 32 -8.404 4.300 -5.578 1.00 0.00 C ATOM 473 C ARG A 32 -7.895 4.584 -6.984 1.00 0.00 C ATOM 474 O ARG A 32 -8.086 3.783 -7.893 1.00 0.00 O ATOM 475 CB ARG A 32 -9.716 5.080 -5.338 1.00 0.00 C ATOM 476 CG ARG A 32 -10.548 5.124 -6.629 1.00 0.00 C ATOM 477 CD ARG A 32 -11.928 5.686 -6.337 1.00 0.00 C ATOM 478 NE ARG A 32 -11.818 7.032 -5.788 1.00 0.00 N ATOM 479 CZ ARG A 32 -12.888 7.677 -5.332 1.00 0.00 C ATOM 480 NH1 ARG A 32 -14.061 7.105 -5.376 1.00 0.00 N ATOM 481 NH2 ARG A 32 -12.765 8.878 -4.840 1.00 0.00 N ATOM 0 H ARG A 32 -7.689 5.464 -3.992 1.00 0.00 H new ATOM 0 HA ARG A 32 -8.587 3.229 -5.488 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -10.290 4.605 -4.542 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -9.490 6.094 -5.007 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -10.045 5.740 -7.375 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -10.636 4.122 -7.050 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -12.521 5.706 -7.251 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -12.450 5.039 -5.632 1.00 0.00 H new ATOM 0 HE ARG A 32 -10.906 7.487 -5.753 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -14.156 6.165 -5.760 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -14.882 7.598 -5.027 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -11.848 9.323 -4.805 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -13.586 9.372 -4.490 1.00 0.00 H new ATOM 495 N HIS A 33 -7.284 5.740 -7.159 1.00 0.00 N ATOM 496 CA HIS A 33 -6.793 6.136 -8.469 1.00 0.00 C ATOM 497 C HIS A 33 -5.779 5.132 -8.999 1.00 0.00 C ATOM 498 O HIS A 33 -5.866 4.701 -10.151 1.00 0.00 O ATOM 499 CB HIS A 33 -6.135 7.520 -8.385 1.00 0.00 C ATOM 500 CG HIS A 33 -7.196 8.572 -8.182 1.00 0.00 C ATOM 501 ND1 HIS A 33 -8.508 8.386 -8.588 1.00 0.00 N ATOM 502 CD2 HIS A 33 -7.153 9.823 -7.618 1.00 0.00 C ATOM 503 CE1 HIS A 33 -9.195 9.496 -8.266 1.00 0.00 C ATOM 504 NE2 HIS A 33 -8.416 10.405 -7.672 1.00 0.00 N ATOM 0 H HIS A 33 -7.115 6.419 -6.417 1.00 0.00 H new ATOM 0 HA HIS A 33 -7.643 6.170 -9.151 1.00 0.00 H new ATOM 0 HB2 HIS A 33 -5.421 7.545 -7.562 1.00 0.00 H new ATOM 0 HB3 HIS A 33 -5.576 7.724 -9.298 1.00 0.00 H new ATOM 0 HD2 HIS A 33 -6.273 10.285 -7.196 1.00 0.00 H new ATOM 0 HE1 HIS A 33 -10.248 9.636 -8.463 1.00 0.00 H new ATOM 0 HE2 HIS A 33 -8.689 11.327 -7.331 1.00 0.00 H new ATOM 512 N VAL A 34 -4.828 4.763 -8.160 1.00 0.00 N ATOM 513 CA VAL A 34 -3.801 3.809 -8.558 1.00 0.00 C ATOM 514 C VAL A 34 -4.409 2.443 -8.849 1.00 0.00 C ATOM 515 O VAL A 34 -4.074 1.801 -9.851 1.00 0.00 O ATOM 516 CB VAL A 34 -2.754 3.676 -7.448 1.00 0.00 C ATOM 517 CG1 VAL A 34 -1.763 2.560 -7.803 1.00 0.00 C ATOM 518 CG2 VAL A 34 -1.992 5.002 -7.298 1.00 0.00 C ATOM 0 H VAL A 34 -4.743 5.106 -7.203 1.00 0.00 H new ATOM 0 HA VAL A 34 -3.327 4.180 -9.467 1.00 0.00 H new ATOM 0 HB VAL A 34 -3.254 3.433 -6.511 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -1.020 2.468 -7.011 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -2.299 1.617 -7.908 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -1.265 2.801 -8.742 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -1.247 4.906 -6.508 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -1.495 5.244 -8.237 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -2.692 5.797 -7.042 1.00 0.00 H new ATOM 528 N MET A 35 -5.303 2.004 -7.971 1.00 0.00 N ATOM 529 CA MET A 35 -5.948 0.708 -8.145 1.00 0.00 C ATOM 530 C MET A 35 -6.731 0.669 -9.453 1.00 0.00 C ATOM 531 O MET A 35 -6.721 -0.340 -10.158 1.00 0.00 O ATOM 532 CB MET A 35 -6.887 0.432 -6.964 1.00 0.00 C ATOM 533 CG MET A 35 -6.067 -0.028 -5.754 1.00 0.00 C ATOM 534 SD MET A 35 -7.176 -0.345 -4.365 1.00 0.00 S ATOM 535 CE MET A 35 -6.088 -1.476 -3.461 1.00 0.00 C ATOM 0 H MET A 35 -5.595 2.519 -7.141 1.00 0.00 H new ATOM 0 HA MET A 35 -5.178 -0.062 -8.181 1.00 0.00 H new ATOM 0 HB2 MET A 35 -7.449 1.332 -6.715 1.00 0.00 H new ATOM 0 HB3 MET A 35 -7.615 -0.333 -7.235 1.00 0.00 H new ATOM 0 HG2 MET A 35 -5.508 -0.931 -6.001 1.00 0.00 H new ATOM 0 HG3 MET A 35 -5.337 0.735 -5.484 1.00 0.00 H new ATOM 0 HE1 MET A 35 -6.597 -1.832 -2.565 1.00 0.00 H new ATOM 0 HE2 MET A 35 -5.836 -2.325 -4.097 1.00 0.00 H new ATOM 0 HE3 MET A 35 -5.175 -0.953 -3.176 1.00 0.00 H new ATOM 545 N ILE A 36 -7.404 1.771 -9.769 1.00 0.00 N ATOM 546 CA ILE A 36 -8.177 1.846 -11.002 1.00 0.00 C ATOM 547 C ILE A 36 -7.249 1.805 -12.212 1.00 0.00 C ATOM 548 O ILE A 36 -7.515 1.102 -13.184 1.00 0.00 O ATOM 549 CB ILE A 36 -9.008 3.134 -11.013 1.00 0.00 C ATOM 550 CG1 ILE A 36 -10.082 3.054 -9.913 1.00 0.00 C ATOM 551 CG2 ILE A 36 -9.682 3.293 -12.381 1.00 0.00 C ATOM 552 CD1 ILE A 36 -11.280 2.238 -10.409 1.00 0.00 C ATOM 0 H ILE A 36 -7.430 2.614 -9.196 1.00 0.00 H new ATOM 0 HA ILE A 36 -8.848 0.989 -11.053 1.00 0.00 H new ATOM 0 HB ILE A 36 -8.361 3.991 -10.828 1.00 0.00 H new ATOM 0 HG12 ILE A 36 -9.664 2.594 -9.018 1.00 0.00 H new ATOM 0 HG13 ILE A 36 -10.405 4.057 -9.635 1.00 0.00 H new ATOM 0 HG21 ILE A 36 -10.274 4.208 -12.391 1.00 0.00 H new ATOM 0 HG22 ILE A 36 -8.920 3.345 -13.158 1.00 0.00 H new ATOM 0 HG23 ILE A 36 -10.333 2.439 -12.568 1.00 0.00 H new ATOM 0 HD11 ILE A 36 -12.035 2.186 -9.625 1.00 0.00 H new ATOM 0 HD12 ILE A 36 -11.706 2.716 -11.291 1.00 0.00 H new ATOM 0 HD13 ILE A 36 -10.953 1.230 -10.665 1.00 0.00 H new ATOM 564 N ASN A 37 -6.169 2.572 -12.139 1.00 0.00 N ATOM 565 CA ASN A 37 -5.198 2.618 -13.231 1.00 0.00 C ATOM 566 C ASN A 37 -4.640 1.221 -13.480 1.00 0.00 C ATOM 567 O ASN A 37 -4.222 0.893 -14.590 1.00 0.00 O ATOM 568 CB ASN A 37 -4.061 3.575 -12.886 1.00 0.00 C ATOM 569 CG ASN A 37 -3.012 3.555 -13.990 1.00 0.00 C ATOM 570 OD1 ASN A 37 -3.343 3.337 -15.157 1.00 0.00 O ATOM 571 ND2 ASN A 37 -1.761 3.771 -13.692 1.00 0.00 N ATOM 0 H ASN A 37 -5.942 3.168 -11.343 1.00 0.00 H new ATOM 0 HA ASN A 37 -5.696 2.975 -14.133 1.00 0.00 H new ATOM 0 HB2 ASN A 37 -4.450 4.585 -12.761 1.00 0.00 H new ATOM 0 HB3 ASN A 37 -3.608 3.288 -11.937 1.00 0.00 H new ATOM 0 HD21 ASN A 37 -1.053 3.760 -14.426 1.00 0.00 H new ATOM 0 HD22 ASN A 37 -1.491 3.951 -12.725 1.00 0.00 H new ATOM 578 N LEU A 38 -4.634 0.395 -12.433 1.00 0.00 N ATOM 579 CA LEU A 38 -4.131 -0.971 -12.551 1.00 0.00 C ATOM 580 C LEU A 38 -5.207 -1.895 -13.109 1.00 0.00 C ATOM 581 O LEU A 38 -5.014 -3.108 -13.198 1.00 0.00 O ATOM 582 CB LEU A 38 -3.675 -1.478 -11.184 1.00 0.00 C ATOM 583 CG LEU A 38 -2.429 -0.709 -10.743 1.00 0.00 C ATOM 584 CD1 LEU A 38 -2.169 -0.963 -9.256 1.00 0.00 C ATOM 585 CD2 LEU A 38 -1.213 -1.176 -11.561 1.00 0.00 C ATOM 0 H LEU A 38 -4.969 0.646 -11.503 1.00 0.00 H new ATOM 0 HA LEU A 38 -3.284 -0.968 -13.237 1.00 0.00 H new ATOM 0 HB2 LEU A 38 -4.473 -1.349 -10.452 1.00 0.00 H new ATOM 0 HB3 LEU A 38 -3.458 -2.545 -11.234 1.00 0.00 H new ATOM 0 HG LEU A 38 -2.589 0.356 -10.909 1.00 0.00 H new ATOM 0 HD11 LEU A 38 -1.281 -0.414 -8.943 1.00 0.00 H new ATOM 0 HD12 LEU A 38 -3.027 -0.627 -8.674 1.00 0.00 H new ATOM 0 HD13 LEU A 38 -2.014 -2.029 -9.091 1.00 0.00 H new ATOM 0 HD21 LEU A 38 -0.328 -0.625 -11.243 1.00 0.00 H new ATOM 0 HD22 LEU A 38 -1.054 -2.242 -11.400 1.00 0.00 H new ATOM 0 HD23 LEU A 38 -1.394 -0.992 -12.620 1.00 0.00 H new ATOM 597 N GLY A 39 -6.341 -1.314 -13.484 1.00 0.00 N ATOM 598 CA GLY A 39 -7.442 -2.095 -14.038 1.00 0.00 C ATOM 599 C GLY A 39 -8.225 -2.796 -12.939 1.00 0.00 C ATOM 600 O GLY A 39 -8.945 -3.762 -13.194 1.00 0.00 O ATOM 0 H GLY A 39 -6.522 -0.313 -13.416 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -8.107 -1.442 -14.602 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -7.052 -2.834 -14.738 1.00 0.00 H new ATOM 604 N GLU A 40 -8.077 -2.308 -11.711 1.00 0.00 N ATOM 605 CA GLU A 40 -8.774 -2.902 -10.571 1.00 0.00 C ATOM 606 C GLU A 40 -9.947 -2.029 -10.157 1.00 0.00 C ATOM 607 O GLU A 40 -9.785 -0.842 -9.871 1.00 0.00 O ATOM 608 CB GLU A 40 -7.812 -3.057 -9.393 1.00 0.00 C ATOM 609 CG GLU A 40 -6.490 -3.652 -9.883 1.00 0.00 C ATOM 610 CD GLU A 40 -6.726 -5.040 -10.467 1.00 0.00 C ATOM 611 OE1 GLU A 40 -7.768 -5.610 -10.193 1.00 0.00 O ATOM 612 OE2 GLU A 40 -5.860 -5.512 -11.185 1.00 0.00 O ATOM 0 H GLU A 40 -7.486 -1.510 -11.479 1.00 0.00 H new ATOM 0 HA GLU A 40 -9.147 -3.883 -10.865 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -7.635 -2.088 -8.925 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -8.253 -3.702 -8.633 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -6.047 -3.002 -10.637 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -5.781 -3.712 -9.057 1.00 0.00 H new ATOM 619 N LYS A 41 -11.137 -2.623 -10.124 1.00 0.00 N ATOM 620 CA LYS A 41 -12.341 -1.886 -9.744 1.00 0.00 C ATOM 621 C LYS A 41 -12.773 -2.252 -8.337 1.00 0.00 C ATOM 622 O LYS A 41 -13.519 -3.211 -8.132 1.00 0.00 O ATOM 623 CB LYS A 41 -13.477 -2.206 -10.721 1.00 0.00 C ATOM 624 CG LYS A 41 -13.061 -1.803 -12.145 1.00 0.00 C ATOM 625 CD LYS A 41 -13.357 -0.317 -12.370 1.00 0.00 C ATOM 626 CE LYS A 41 -13.009 0.059 -13.807 1.00 0.00 C ATOM 627 NZ LYS A 41 -11.551 -0.137 -14.033 1.00 0.00 N ATOM 0 H LYS A 41 -11.294 -3.604 -10.354 1.00 0.00 H new ATOM 0 HA LYS A 41 -12.115 -0.820 -9.778 1.00 0.00 H new ATOM 0 HB2 LYS A 41 -13.711 -3.270 -10.687 1.00 0.00 H new ATOM 0 HB3 LYS A 41 -14.381 -1.672 -10.430 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -11.999 -1.998 -12.293 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -13.600 -2.406 -12.876 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -14.409 -0.111 -12.174 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -12.778 0.290 -11.674 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -13.581 -0.554 -14.503 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -13.281 1.097 -13.998 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -11.254 0.404 -14.870 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -11.023 0.195 -13.201 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -11.356 -1.147 -14.186 1.00 0.00 H new ATOM 641 N LEU A 42 -12.301 -1.480 -7.360 1.00 0.00 N ATOM 642 CA LEU A 42 -12.644 -1.734 -5.962 1.00 0.00 C ATOM 643 C LEU A 42 -13.675 -0.728 -5.487 1.00 0.00 C ATOM 644 O LEU A 42 -14.193 0.063 -6.274 1.00 0.00 O ATOM 645 CB LEU A 42 -11.391 -1.645 -5.084 1.00 0.00 C ATOM 646 CG LEU A 42 -10.584 -2.944 -5.197 1.00 0.00 C ATOM 647 CD1 LEU A 42 -9.819 -2.961 -6.521 1.00 0.00 C ATOM 648 CD2 LEU A 42 -9.598 -3.034 -4.032 1.00 0.00 C ATOM 0 H LEU A 42 -11.685 -0.680 -7.508 1.00 0.00 H new ATOM 0 HA LEU A 42 -13.062 -2.738 -5.883 1.00 0.00 H new ATOM 0 HB2 LEU A 42 -10.779 -0.798 -5.393 1.00 0.00 H new ATOM 0 HB3 LEU A 42 -11.675 -1.472 -4.046 1.00 0.00 H new ATOM 0 HG LEU A 42 -11.263 -3.796 -5.164 1.00 0.00 H new ATOM 0 HD11 LEU A 42 -9.246 -3.885 -6.599 1.00 0.00 H new ATOM 0 HD12 LEU A 42 -10.525 -2.901 -7.350 1.00 0.00 H new ATOM 0 HD13 LEU A 42 -9.140 -2.109 -6.560 1.00 0.00 H new ATOM 0 HD21 LEU A 42 -9.024 -3.957 -4.112 1.00 0.00 H new ATOM 0 HD22 LEU A 42 -8.920 -2.181 -4.063 1.00 0.00 H new ATOM 0 HD23 LEU A 42 -10.146 -3.028 -3.090 1.00 0.00 H new ATOM 660 N THR A 43 -13.983 -0.769 -4.189 1.00 0.00 N ATOM 661 CA THR A 43 -14.965 0.145 -3.613 1.00 0.00 C ATOM 662 C THR A 43 -14.314 1.081 -2.602 1.00 0.00 C ATOM 663 O THR A 43 -13.304 0.748 -1.995 1.00 0.00 O ATOM 664 CB THR A 43 -16.076 -0.664 -2.936 1.00 0.00 C ATOM 665 OG1 THR A 43 -15.508 -1.775 -2.260 1.00 0.00 O ATOM 666 CG2 THR A 43 -17.069 -1.161 -3.983 1.00 0.00 C ATOM 0 H THR A 43 -13.569 -1.421 -3.523 1.00 0.00 H new ATOM 0 HA THR A 43 -15.387 0.753 -4.413 1.00 0.00 H new ATOM 0 HB THR A 43 -16.597 -0.027 -2.221 1.00 0.00 H new ATOM 0 HG1 THR A 43 -15.029 -2.339 -2.903 1.00 0.00 H new ATOM 0 HG21 THR A 43 -17.856 -1.735 -3.494 1.00 0.00 H new ATOM 0 HG22 THR A 43 -17.510 -0.309 -4.500 1.00 0.00 H new ATOM 0 HG23 THR A 43 -16.552 -1.795 -4.703 1.00 0.00 H new ATOM 674 N ASP A 44 -14.910 2.250 -2.423 1.00 0.00 N ATOM 675 CA ASP A 44 -14.383 3.224 -1.477 1.00 0.00 C ATOM 676 C ASP A 44 -14.162 2.584 -0.109 1.00 0.00 C ATOM 677 O ASP A 44 -13.172 2.867 0.572 1.00 0.00 O ATOM 678 CB ASP A 44 -15.361 4.393 -1.334 1.00 0.00 C ATOM 679 CG ASP A 44 -16.730 3.880 -0.894 1.00 0.00 C ATOM 680 OD1 ASP A 44 -16.935 2.680 -0.949 1.00 0.00 O ATOM 681 OD2 ASP A 44 -17.555 4.696 -0.515 1.00 0.00 O ATOM 0 H ASP A 44 -15.752 2.547 -2.916 1.00 0.00 H new ATOM 0 HA ASP A 44 -13.428 3.586 -1.857 1.00 0.00 H new ATOM 0 HB2 ASP A 44 -14.981 5.109 -0.605 1.00 0.00 H new ATOM 0 HB3 ASP A 44 -15.450 4.921 -2.283 1.00 0.00 H new ATOM 686 N GLU A 45 -15.089 1.719 0.286 1.00 0.00 N ATOM 687 CA GLU A 45 -14.987 1.052 1.582 1.00 0.00 C ATOM 688 C GLU A 45 -13.670 0.291 1.694 1.00 0.00 C ATOM 689 O GLU A 45 -13.041 0.286 2.751 1.00 0.00 O ATOM 690 CB GLU A 45 -16.165 0.080 1.765 1.00 0.00 C ATOM 691 CG GLU A 45 -16.607 -0.445 0.401 1.00 0.00 C ATOM 692 CD GLU A 45 -17.473 -1.686 0.571 1.00 0.00 C ATOM 693 OE1 GLU A 45 -17.536 -2.190 1.680 1.00 0.00 O ATOM 694 OE2 GLU A 45 -18.051 -2.122 -0.409 1.00 0.00 O ATOM 0 H GLU A 45 -15.910 1.464 -0.263 1.00 0.00 H new ATOM 0 HA GLU A 45 -15.018 1.811 2.364 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -15.870 -0.749 2.408 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -16.995 0.586 2.258 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -17.164 0.326 -0.131 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -15.733 -0.683 -0.206 1.00 0.00 H new ATOM 701 N GLU A 46 -13.267 -0.348 0.606 1.00 0.00 N ATOM 702 CA GLU A 46 -12.025 -1.112 0.597 1.00 0.00 C ATOM 703 C GLU A 46 -10.838 -0.190 0.858 1.00 0.00 C ATOM 704 O GLU A 46 -9.901 -0.548 1.581 1.00 0.00 O ATOM 705 CB GLU A 46 -11.852 -1.811 -0.751 1.00 0.00 C ATOM 706 CG GLU A 46 -12.895 -2.921 -0.887 1.00 0.00 C ATOM 707 CD GLU A 46 -12.798 -3.561 -2.269 1.00 0.00 C ATOM 708 OE1 GLU A 46 -13.450 -3.069 -3.175 1.00 0.00 O ATOM 709 OE2 GLU A 46 -12.072 -4.532 -2.400 1.00 0.00 O ATOM 0 H GLU A 46 -13.777 -0.354 -0.277 1.00 0.00 H new ATOM 0 HA GLU A 46 -12.069 -1.863 1.386 1.00 0.00 H new ATOM 0 HB2 GLU A 46 -11.963 -1.092 -1.563 1.00 0.00 H new ATOM 0 HB3 GLU A 46 -10.848 -2.229 -0.830 1.00 0.00 H new ATOM 0 HG2 GLU A 46 -12.738 -3.675 -0.116 1.00 0.00 H new ATOM 0 HG3 GLU A 46 -13.894 -2.513 -0.735 1.00 0.00 H new ATOM 716 N VAL A 47 -10.881 1.002 0.267 1.00 0.00 N ATOM 717 CA VAL A 47 -9.801 1.966 0.448 1.00 0.00 C ATOM 718 C VAL A 47 -9.687 2.367 1.913 1.00 0.00 C ATOM 719 O VAL A 47 -8.598 2.371 2.480 1.00 0.00 O ATOM 720 CB VAL A 47 -10.064 3.210 -0.408 1.00 0.00 C ATOM 721 CG1 VAL A 47 -9.042 4.297 -0.066 1.00 0.00 C ATOM 722 CG2 VAL A 47 -9.947 2.845 -1.889 1.00 0.00 C ATOM 0 H VAL A 47 -11.642 1.320 -0.333 1.00 0.00 H new ATOM 0 HA VAL A 47 -8.865 1.503 0.136 1.00 0.00 H new ATOM 0 HB VAL A 47 -11.068 3.583 -0.204 1.00 0.00 H new ATOM 0 HG11 VAL A 47 -9.232 5.180 -0.676 1.00 0.00 H new ATOM 0 HG12 VAL A 47 -9.129 4.559 0.988 1.00 0.00 H new ATOM 0 HG13 VAL A 47 -8.036 3.927 -0.266 1.00 0.00 H new ATOM 0 HG21 VAL A 47 -10.134 3.730 -2.498 1.00 0.00 H new ATOM 0 HG22 VAL A 47 -8.944 2.470 -2.093 1.00 0.00 H new ATOM 0 HG23 VAL A 47 -10.679 2.075 -2.133 1.00 0.00 H new ATOM 732 N GLU A 48 -10.822 2.701 2.522 1.00 0.00 N ATOM 733 CA GLU A 48 -10.831 3.096 3.926 1.00 0.00 C ATOM 734 C GLU A 48 -10.337 1.954 4.805 1.00 0.00 C ATOM 735 O GLU A 48 -9.482 2.147 5.671 1.00 0.00 O ATOM 736 CB GLU A 48 -12.247 3.491 4.348 1.00 0.00 C ATOM 737 CG GLU A 48 -12.645 4.793 3.651 1.00 0.00 C ATOM 738 CD GLU A 48 -14.058 5.192 4.059 1.00 0.00 C ATOM 739 OE1 GLU A 48 -14.611 4.534 4.925 1.00 0.00 O ATOM 740 OE2 GLU A 48 -14.563 6.156 3.508 1.00 0.00 O ATOM 0 H GLU A 48 -11.737 2.706 2.071 1.00 0.00 H new ATOM 0 HA GLU A 48 -10.164 3.950 4.049 1.00 0.00 H new ATOM 0 HB2 GLU A 48 -12.949 2.699 4.089 1.00 0.00 H new ATOM 0 HB3 GLU A 48 -12.293 3.617 5.430 1.00 0.00 H new ATOM 0 HG2 GLU A 48 -11.944 5.585 3.915 1.00 0.00 H new ATOM 0 HG3 GLU A 48 -12.592 4.667 2.570 1.00 0.00 H new ATOM 747 N GLN A 49 -10.876 0.761 4.576 1.00 0.00 N ATOM 748 CA GLN A 49 -10.482 -0.407 5.357 1.00 0.00 C ATOM 749 C GLN A 49 -8.967 -0.562 5.350 1.00 0.00 C ATOM 750 O GLN A 49 -8.363 -0.920 6.359 1.00 0.00 O ATOM 751 CB GLN A 49 -11.128 -1.666 4.773 1.00 0.00 C ATOM 752 CG GLN A 49 -12.624 -1.672 5.093 1.00 0.00 C ATOM 753 CD GLN A 49 -12.835 -1.967 6.574 1.00 0.00 C ATOM 754 OE1 GLN A 49 -13.852 -1.436 7.197 1.00 0.00 O flip ATOM 755 NE2 GLN A 49 -12.060 -2.708 7.178 1.00 0.00 N flip ATOM 0 H GLN A 49 -11.581 0.578 3.862 1.00 0.00 H new ATOM 0 HA GLN A 49 -10.820 -0.269 6.384 1.00 0.00 H new ATOM 0 HB2 GLN A 49 -10.977 -1.697 3.694 1.00 0.00 H new ATOM 0 HB3 GLN A 49 -10.654 -2.556 5.187 1.00 0.00 H new ATOM 0 HG2 GLN A 49 -13.063 -0.707 4.839 1.00 0.00 H new ATOM 0 HG3 GLN A 49 -13.132 -2.423 4.487 1.00 0.00 H new ATOM 0 HE21 GLN A 49 -11.266 -3.122 6.690 1.00 0.00 H new ATOM 0 HE22 GLN A 49 -12.212 -2.908 8.167 1.00 0.00 H new ATOM 764 N MET A 50 -8.351 -0.300 4.200 1.00 0.00 N ATOM 765 CA MET A 50 -6.903 -0.409 4.085 1.00 0.00 C ATOM 766 C MET A 50 -6.210 0.731 4.828 1.00 0.00 C ATOM 767 O MET A 50 -5.191 0.526 5.489 1.00 0.00 O ATOM 768 CB MET A 50 -6.505 -0.358 2.608 1.00 0.00 C ATOM 769 CG MET A 50 -6.877 -1.679 1.937 1.00 0.00 C ATOM 770 SD MET A 50 -6.675 -1.529 0.146 1.00 0.00 S ATOM 771 CE MET A 50 -4.880 -1.333 0.127 1.00 0.00 C ATOM 0 H MET A 50 -8.827 -0.014 3.345 1.00 0.00 H new ATOM 0 HA MET A 50 -6.593 -1.356 4.527 1.00 0.00 H new ATOM 0 HB2 MET A 50 -7.011 0.470 2.112 1.00 0.00 H new ATOM 0 HB3 MET A 50 -5.434 -0.179 2.514 1.00 0.00 H new ATOM 0 HG2 MET A 50 -6.246 -2.482 2.318 1.00 0.00 H new ATOM 0 HG3 MET A 50 -7.907 -1.942 2.176 1.00 0.00 H new ATOM 0 HE1 MET A 50 -4.519 -1.382 -0.900 1.00 0.00 H new ATOM 0 HE2 MET A 50 -4.615 -0.368 0.559 1.00 0.00 H new ATOM 0 HE3 MET A 50 -4.421 -2.130 0.711 1.00 0.00 H new ATOM 781 N ILE A 51 -6.768 1.936 4.710 1.00 0.00 N ATOM 782 CA ILE A 51 -6.188 3.097 5.372 1.00 0.00 C ATOM 783 C ILE A 51 -6.286 2.972 6.891 1.00 0.00 C ATOM 784 O ILE A 51 -5.311 3.206 7.602 1.00 0.00 O ATOM 785 CB ILE A 51 -6.910 4.368 4.915 1.00 0.00 C ATOM 786 CG1 ILE A 51 -6.602 4.625 3.435 1.00 0.00 C ATOM 787 CG2 ILE A 51 -6.429 5.564 5.745 1.00 0.00 C ATOM 788 CD1 ILE A 51 -7.529 5.718 2.904 1.00 0.00 C ATOM 0 H ILE A 51 -7.610 2.129 4.168 1.00 0.00 H new ATOM 0 HA ILE A 51 -5.134 3.152 5.099 1.00 0.00 H new ATOM 0 HB ILE A 51 -7.984 4.240 5.052 1.00 0.00 H new ATOM 0 HG12 ILE A 51 -5.561 4.927 3.316 1.00 0.00 H new ATOM 0 HG13 ILE A 51 -6.736 3.709 2.860 1.00 0.00 H new ATOM 0 HG21 ILE A 51 -6.945 6.466 5.416 1.00 0.00 H new ATOM 0 HG22 ILE A 51 -6.644 5.386 6.799 1.00 0.00 H new ATOM 0 HG23 ILE A 51 -5.355 5.692 5.611 1.00 0.00 H new ATOM 0 HD11 ILE A 51 -7.310 5.901 1.852 1.00 0.00 H new ATOM 0 HD12 ILE A 51 -8.566 5.398 3.009 1.00 0.00 H new ATOM 0 HD13 ILE A 51 -7.373 6.635 3.472 1.00 0.00 H new ATOM 800 N LYS A 52 -7.468 2.611 7.372 1.00 0.00 N ATOM 801 CA LYS A 52 -7.679 2.466 8.810 1.00 0.00 C ATOM 802 C LYS A 52 -6.843 1.309 9.348 1.00 0.00 C ATOM 803 O LYS A 52 -6.229 1.414 10.403 1.00 0.00 O ATOM 804 CB LYS A 52 -9.168 2.232 9.095 1.00 0.00 C ATOM 805 CG LYS A 52 -9.561 0.813 8.692 1.00 0.00 C ATOM 806 CD LYS A 52 -11.051 0.601 8.923 1.00 0.00 C ATOM 807 CE LYS A 52 -11.856 1.589 8.075 1.00 0.00 C ATOM 808 NZ LYS A 52 -13.153 0.976 7.695 1.00 0.00 N ATOM 0 H LYS A 52 -8.288 2.415 6.798 1.00 0.00 H new ATOM 0 HA LYS A 52 -7.365 3.381 9.313 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -9.373 2.388 10.154 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -9.770 2.955 8.544 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -9.319 0.644 7.643 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -8.988 0.089 9.272 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -11.326 -0.422 8.665 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -11.287 0.738 9.978 1.00 0.00 H new ATOM 0 HE2 LYS A 52 -12.027 2.509 8.634 1.00 0.00 H new ATOM 0 HE3 LYS A 52 -11.294 1.859 7.181 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 -13.267 1.018 6.662 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -13.172 -0.016 8.006 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -13.930 1.497 8.150 1.00 0.00 H new ATOM 822 N GLU A 53 -6.862 0.183 8.622 1.00 0.00 N ATOM 823 CA GLU A 53 -6.124 -0.988 9.042 1.00 0.00 C ATOM 824 C GLU A 53 -4.636 -0.676 9.069 1.00 0.00 C ATOM 825 O GLU A 53 -3.942 -1.002 10.031 1.00 0.00 O ATOM 826 CB GLU A 53 -6.403 -2.152 8.081 1.00 0.00 C ATOM 827 CG GLU A 53 -5.367 -3.256 8.295 1.00 0.00 C ATOM 828 CD GLU A 53 -5.832 -4.553 7.653 1.00 0.00 C ATOM 829 OE1 GLU A 53 -7.018 -4.671 7.404 1.00 0.00 O ATOM 830 OE2 GLU A 53 -4.996 -5.409 7.421 1.00 0.00 O ATOM 0 H GLU A 53 -7.379 0.071 7.750 1.00 0.00 H new ATOM 0 HA GLU A 53 -6.444 -1.274 10.044 1.00 0.00 H new ATOM 0 HB2 GLU A 53 -7.406 -2.543 8.250 1.00 0.00 H new ATOM 0 HB3 GLU A 53 -6.367 -1.801 7.050 1.00 0.00 H new ATOM 0 HG2 GLU A 53 -4.411 -2.954 7.867 1.00 0.00 H new ATOM 0 HG3 GLU A 53 -5.205 -3.409 9.362 1.00 0.00 H new ATOM 837 N ALA A 54 -4.150 -0.054 8.001 1.00 0.00 N ATOM 838 CA ALA A 54 -2.737 0.293 7.912 1.00 0.00 C ATOM 839 C ALA A 54 -2.400 1.410 8.893 1.00 0.00 C ATOM 840 O ALA A 54 -1.387 1.358 9.585 1.00 0.00 O ATOM 841 CB ALA A 54 -2.398 0.743 6.490 1.00 0.00 C ATOM 0 H ALA A 54 -4.708 0.218 7.192 1.00 0.00 H new ATOM 0 HA ALA A 54 -2.148 -0.589 8.164 1.00 0.00 H new ATOM 0 HB1 ALA A 54 -1.340 1.000 6.432 1.00 0.00 H new ATOM 0 HB2 ALA A 54 -2.613 -0.066 5.791 1.00 0.00 H new ATOM 0 HB3 ALA A 54 -2.998 1.615 6.232 1.00 0.00 H new ATOM 847 N ASP A 55 -3.263 2.423 8.947 1.00 0.00 N ATOM 848 CA ASP A 55 -3.049 3.553 9.844 1.00 0.00 C ATOM 849 C ASP A 55 -3.286 3.137 11.287 1.00 0.00 C ATOM 850 O ASP A 55 -4.322 2.560 11.618 1.00 0.00 O ATOM 851 CB ASP A 55 -3.993 4.697 9.482 1.00 0.00 C ATOM 852 CG ASP A 55 -3.622 5.945 10.270 1.00 0.00 C ATOM 853 OD1 ASP A 55 -3.268 5.808 11.426 1.00 0.00 O ATOM 854 OD2 ASP A 55 -3.699 7.018 9.707 1.00 0.00 O ATOM 0 H ASP A 55 -4.111 2.483 8.384 1.00 0.00 H new ATOM 0 HA ASP A 55 -2.017 3.888 9.735 1.00 0.00 H new ATOM 0 HB2 ASP A 55 -3.937 4.902 8.413 1.00 0.00 H new ATOM 0 HB3 ASP A 55 -5.023 4.413 9.699 1.00 0.00 H new ATOM 859 N LEU A 56 -2.313 3.425 12.149 1.00 0.00 N ATOM 860 CA LEU A 56 -2.431 3.075 13.566 1.00 0.00 C ATOM 861 C LEU A 56 -2.752 4.304 14.397 1.00 0.00 C ATOM 862 O LEU A 56 -3.040 4.196 15.591 1.00 0.00 O ATOM 863 CB LEU A 56 -1.114 2.456 14.060 1.00 0.00 C ATOM 864 CG LEU A 56 -1.072 0.972 13.686 1.00 0.00 C ATOM 865 CD1 LEU A 56 -1.071 0.822 12.161 1.00 0.00 C ATOM 866 CD2 LEU A 56 0.191 0.336 14.266 1.00 0.00 C ATOM 0 H LEU A 56 -1.443 3.894 11.897 1.00 0.00 H new ATOM 0 HA LEU A 56 -3.241 2.354 13.676 1.00 0.00 H new ATOM 0 HB2 LEU A 56 -0.266 2.977 13.616 1.00 0.00 H new ATOM 0 HB3 LEU A 56 -1.029 2.572 15.140 1.00 0.00 H new ATOM 0 HG LEU A 56 -1.950 0.472 14.094 1.00 0.00 H new ATOM 0 HD11 LEU A 56 -1.041 -0.236 11.899 1.00 0.00 H new ATOM 0 HD12 LEU A 56 -1.975 1.272 11.751 1.00 0.00 H new ATOM 0 HD13 LEU A 56 -0.196 1.323 11.747 1.00 0.00 H new ATOM 0 HD21 LEU A 56 0.221 -0.721 14.000 1.00 0.00 H new ATOM 0 HD22 LEU A 56 1.070 0.838 13.861 1.00 0.00 H new ATOM 0 HD23 LEU A 56 0.184 0.437 15.351 1.00 0.00 H new ATOM 878 N ASP A 57 -2.698 5.473 13.768 1.00 0.00 N ATOM 879 CA ASP A 57 -2.987 6.729 14.467 1.00 0.00 C ATOM 880 C ASP A 57 -4.267 7.360 13.934 1.00 0.00 C ATOM 881 O ASP A 57 -4.678 8.425 14.393 1.00 0.00 O ATOM 882 CB ASP A 57 -1.818 7.697 14.288 1.00 0.00 C ATOM 883 CG ASP A 57 -1.437 7.792 12.815 1.00 0.00 C ATOM 884 OD1 ASP A 57 -1.247 6.754 12.202 1.00 0.00 O ATOM 885 OD2 ASP A 57 -1.339 8.903 12.320 1.00 0.00 O ATOM 0 H ASP A 57 -2.459 5.582 12.782 1.00 0.00 H new ATOM 0 HA ASP A 57 -3.124 6.515 15.527 1.00 0.00 H new ATOM 0 HB2 ASP A 57 -2.091 8.683 14.665 1.00 0.00 H new ATOM 0 HB3 ASP A 57 -0.962 7.358 14.872 1.00 0.00 H new ATOM 890 N GLY A 58 -4.890 6.699 12.966 1.00 0.00 N ATOM 891 CA GLY A 58 -6.124 7.207 12.380 1.00 0.00 C ATOM 892 C GLY A 58 -6.011 8.693 12.076 1.00 0.00 C ATOM 893 O GLY A 58 -6.790 9.502 12.583 1.00 0.00 O ATOM 0 H GLY A 58 -4.564 5.816 12.572 1.00 0.00 H new ATOM 0 HA2 GLY A 58 -6.348 6.661 11.464 1.00 0.00 H new ATOM 0 HA3 GLY A 58 -6.954 7.034 13.065 1.00 0.00 H new ATOM 897 N ASP A 59 -5.034 9.055 11.242 1.00 0.00 N ATOM 898 CA ASP A 59 -4.829 10.454 10.877 1.00 0.00 C ATOM 899 C ASP A 59 -5.422 10.736 9.501 1.00 0.00 C ATOM 900 O ASP A 59 -5.307 11.845 8.979 1.00 0.00 O ATOM 901 CB ASP A 59 -3.336 10.781 10.876 1.00 0.00 C ATOM 902 CG ASP A 59 -2.596 9.824 9.954 1.00 0.00 C ATOM 903 OD1 ASP A 59 -3.251 9.215 9.134 1.00 0.00 O ATOM 904 OD2 ASP A 59 -1.388 9.710 10.085 1.00 0.00 O ATOM 0 H ASP A 59 -4.378 8.403 10.811 1.00 0.00 H new ATOM 0 HA ASP A 59 -5.332 11.083 11.612 1.00 0.00 H new ATOM 0 HB2 ASP A 59 -3.180 11.809 10.548 1.00 0.00 H new ATOM 0 HB3 ASP A 59 -2.938 10.706 11.888 1.00 0.00 H new ATOM 909 N GLY A 60 -6.060 9.725 8.915 1.00 0.00 N ATOM 910 CA GLY A 60 -6.671 9.879 7.601 1.00 0.00 C ATOM 911 C GLY A 60 -5.633 9.770 6.497 1.00 0.00 C ATOM 912 O GLY A 60 -5.965 9.806 5.312 1.00 0.00 O ATOM 0 H GLY A 60 -6.166 8.798 9.327 1.00 0.00 H new ATOM 0 HA2 GLY A 60 -7.436 9.116 7.461 1.00 0.00 H new ATOM 0 HA3 GLY A 60 -7.170 10.846 7.540 1.00 0.00 H new ATOM 916 N GLN A 61 -4.368 9.638 6.889 1.00 0.00 N ATOM 917 CA GLN A 61 -3.281 9.528 5.917 1.00 0.00 C ATOM 918 C GLN A 61 -2.321 8.413 6.316 1.00 0.00 C ATOM 919 O GLN A 61 -2.000 8.239 7.488 1.00 0.00 O ATOM 920 CB GLN A 61 -2.522 10.852 5.834 1.00 0.00 C ATOM 921 CG GLN A 61 -3.513 11.998 5.630 1.00 0.00 C ATOM 922 CD GLN A 61 -4.225 11.841 4.289 1.00 0.00 C ATOM 923 OE1 GLN A 61 -3.584 11.585 3.271 1.00 0.00 O ATOM 924 NE2 GLN A 61 -5.520 11.986 4.230 1.00 0.00 N ATOM 0 H GLN A 61 -4.071 9.605 7.864 1.00 0.00 H new ATOM 0 HA GLN A 61 -3.709 9.293 4.942 1.00 0.00 H new ATOM 0 HB2 GLN A 61 -1.948 11.012 6.747 1.00 0.00 H new ATOM 0 HB3 GLN A 61 -1.809 10.823 5.010 1.00 0.00 H new ATOM 0 HG2 GLN A 61 -4.243 12.007 6.440 1.00 0.00 H new ATOM 0 HG3 GLN A 61 -2.989 12.953 5.663 1.00 0.00 H new ATOM 0 HE21 GLN A 61 -6.048 12.198 5.076 1.00 0.00 H new ATOM 0 HE22 GLN A 61 -6.004 11.887 3.338 1.00 0.00 H new ATOM 933 N VAL A 62 -1.863 7.650 5.329 1.00 0.00 N ATOM 934 CA VAL A 62 -0.940 6.547 5.594 1.00 0.00 C ATOM 935 C VAL A 62 0.500 7.035 5.534 1.00 0.00 C ATOM 936 O VAL A 62 0.908 7.690 4.572 1.00 0.00 O ATOM 937 CB VAL A 62 -1.150 5.437 4.568 1.00 0.00 C ATOM 938 CG1 VAL A 62 -0.431 4.169 5.030 1.00 0.00 C ATOM 939 CG2 VAL A 62 -2.648 5.153 4.424 1.00 0.00 C ATOM 0 H VAL A 62 -2.111 7.771 4.347 1.00 0.00 H new ATOM 0 HA VAL A 62 -1.139 6.158 6.593 1.00 0.00 H new ATOM 0 HB VAL A 62 -0.745 5.751 3.606 1.00 0.00 H new ATOM 0 HG11 VAL A 62 -0.582 3.377 4.296 1.00 0.00 H new ATOM 0 HG12 VAL A 62 0.635 4.372 5.131 1.00 0.00 H new ATOM 0 HG13 VAL A 62 -0.833 3.853 5.993 1.00 0.00 H new ATOM 0 HG21 VAL A 62 -2.799 4.360 3.691 1.00 0.00 H new ATOM 0 HG22 VAL A 62 -3.053 4.840 5.386 1.00 0.00 H new ATOM 0 HG23 VAL A 62 -3.159 6.056 4.092 1.00 0.00 H new ATOM 949 N ASN A 63 1.272 6.714 6.571 1.00 0.00 N ATOM 950 CA ASN A 63 2.672 7.125 6.631 1.00 0.00 C ATOM 951 C ASN A 63 3.571 6.076 5.988 1.00 0.00 C ATOM 952 O ASN A 63 3.211 4.903 5.908 1.00 0.00 O ATOM 953 CB ASN A 63 3.092 7.346 8.084 1.00 0.00 C ATOM 954 CG ASN A 63 4.568 7.720 8.152 1.00 0.00 C ATOM 955 OD1 ASN A 63 5.104 8.397 7.176 1.00 0.00 O flip ATOM 956 ND2 ASN A 63 5.252 7.389 9.119 1.00 0.00 N flip ATOM 0 H ASN A 63 0.954 6.174 7.376 1.00 0.00 H new ATOM 0 HA ASN A 63 2.778 8.059 6.079 1.00 0.00 H new ATOM 0 HB2 ASN A 63 2.488 8.137 8.529 1.00 0.00 H new ATOM 0 HB3 ASN A 63 2.911 6.441 8.665 1.00 0.00 H new ATOM 0 HD21 ASN A 63 4.832 6.859 9.883 1.00 0.00 H new ATOM 0 HD22 ASN A 63 6.239 7.644 9.157 1.00 0.00 H new ATOM 963 N TYR A 64 4.738 6.506 5.526 1.00 0.00 N ATOM 964 CA TYR A 64 5.678 5.594 4.888 1.00 0.00 C ATOM 965 C TYR A 64 5.950 4.389 5.782 1.00 0.00 C ATOM 966 O TYR A 64 5.961 3.250 5.313 1.00 0.00 O ATOM 967 CB TYR A 64 6.996 6.320 4.597 1.00 0.00 C ATOM 968 CG TYR A 64 8.004 5.337 4.044 1.00 0.00 C ATOM 969 CD1 TYR A 64 7.892 4.886 2.725 1.00 0.00 C ATOM 970 CD2 TYR A 64 9.047 4.874 4.856 1.00 0.00 C ATOM 971 CE1 TYR A 64 8.824 3.974 2.215 1.00 0.00 C ATOM 972 CE2 TYR A 64 9.979 3.963 4.347 1.00 0.00 C ATOM 973 CZ TYR A 64 9.867 3.513 3.026 1.00 0.00 C ATOM 974 OH TYR A 64 10.787 2.615 2.524 1.00 0.00 O ATOM 0 H TYR A 64 5.055 7.474 5.580 1.00 0.00 H new ATOM 0 HA TYR A 64 5.238 5.247 3.953 1.00 0.00 H new ATOM 0 HB2 TYR A 64 6.829 7.126 3.883 1.00 0.00 H new ATOM 0 HB3 TYR A 64 7.381 6.777 5.509 1.00 0.00 H new ATOM 0 HD1 TYR A 64 7.086 5.241 2.100 1.00 0.00 H new ATOM 0 HD2 TYR A 64 9.132 5.220 5.875 1.00 0.00 H new ATOM 0 HE1 TYR A 64 8.738 3.626 1.196 1.00 0.00 H new ATOM 0 HE2 TYR A 64 10.784 3.607 4.973 1.00 0.00 H new ATOM 0 HH TYR A 64 11.445 2.399 3.217 1.00 0.00 H new ATOM 984 N GLU A 65 6.171 4.644 7.065 1.00 0.00 N ATOM 985 CA GLU A 65 6.444 3.567 8.010 1.00 0.00 C ATOM 986 C GLU A 65 5.291 2.566 8.034 1.00 0.00 C ATOM 987 O GLU A 65 5.507 1.356 8.083 1.00 0.00 O ATOM 988 CB GLU A 65 6.653 4.152 9.412 1.00 0.00 C ATOM 989 CG GLU A 65 5.305 4.594 9.992 1.00 0.00 C ATOM 990 CD GLU A 65 5.524 5.493 11.200 1.00 0.00 C ATOM 991 OE1 GLU A 65 6.514 5.300 11.885 1.00 0.00 O ATOM 992 OE2 GLU A 65 4.705 6.369 11.416 1.00 0.00 O ATOM 0 H GLU A 65 6.167 5.579 7.474 1.00 0.00 H new ATOM 0 HA GLU A 65 7.348 3.046 7.694 1.00 0.00 H new ATOM 0 HB2 GLU A 65 7.114 3.408 10.062 1.00 0.00 H new ATOM 0 HB3 GLU A 65 7.336 5.001 9.365 1.00 0.00 H new ATOM 0 HG2 GLU A 65 4.731 5.125 9.233 1.00 0.00 H new ATOM 0 HG3 GLU A 65 4.721 3.720 10.281 1.00 0.00 H new ATOM 999 N GLU A 66 4.065 3.085 7.998 1.00 0.00 N ATOM 1000 CA GLU A 66 2.884 2.232 8.014 1.00 0.00 C ATOM 1001 C GLU A 66 2.818 1.401 6.737 1.00 0.00 C ATOM 1002 O GLU A 66 2.362 0.262 6.739 1.00 0.00 O ATOM 1003 CB GLU A 66 1.623 3.086 8.145 1.00 0.00 C ATOM 1004 CG GLU A 66 1.561 3.693 9.548 1.00 0.00 C ATOM 1005 CD GLU A 66 0.429 4.712 9.625 1.00 0.00 C ATOM 1006 OE1 GLU A 66 -0.188 4.967 8.604 1.00 0.00 O ATOM 1007 OE2 GLU A 66 0.193 5.222 10.707 1.00 0.00 O ATOM 0 H GLU A 66 3.867 4.085 7.958 1.00 0.00 H new ATOM 0 HA GLU A 66 2.949 1.560 8.870 1.00 0.00 H new ATOM 0 HB2 GLU A 66 1.627 3.877 7.395 1.00 0.00 H new ATOM 0 HB3 GLU A 66 0.738 2.477 7.961 1.00 0.00 H new ATOM 0 HG2 GLU A 66 1.405 2.907 10.287 1.00 0.00 H new ATOM 0 HG3 GLU A 66 2.510 4.172 9.788 1.00 0.00 H new ATOM 1014 N PHE A 67 3.266 1.984 5.634 1.00 0.00 N ATOM 1015 CA PHE A 67 3.256 1.282 4.359 1.00 0.00 C ATOM 1016 C PHE A 67 4.265 0.139 4.369 1.00 0.00 C ATOM 1017 O PHE A 67 3.963 -0.978 3.944 1.00 0.00 O ATOM 1018 CB PHE A 67 3.597 2.254 3.224 1.00 0.00 C ATOM 1019 CG PHE A 67 3.560 1.521 1.902 1.00 0.00 C ATOM 1020 CD1 PHE A 67 2.331 1.205 1.313 1.00 0.00 C ATOM 1021 CD2 PHE A 67 4.755 1.160 1.268 1.00 0.00 C ATOM 1022 CE1 PHE A 67 2.297 0.529 0.087 1.00 0.00 C ATOM 1023 CE2 PHE A 67 4.721 0.483 0.044 1.00 0.00 C ATOM 1024 CZ PHE A 67 3.492 0.167 -0.547 1.00 0.00 C ATOM 0 H PHE A 67 3.638 2.933 5.596 1.00 0.00 H new ATOM 0 HA PHE A 67 2.259 0.872 4.200 1.00 0.00 H new ATOM 0 HB2 PHE A 67 2.886 3.081 3.213 1.00 0.00 H new ATOM 0 HB3 PHE A 67 4.585 2.685 3.385 1.00 0.00 H new ATOM 0 HD1 PHE A 67 1.409 1.482 1.803 1.00 0.00 H new ATOM 0 HD2 PHE A 67 5.703 1.404 1.724 1.00 0.00 H new ATOM 0 HE1 PHE A 67 1.349 0.287 -0.370 1.00 0.00 H new ATOM 0 HE2 PHE A 67 5.643 0.204 -0.445 1.00 0.00 H new ATOM 0 HZ PHE A 67 3.465 -0.356 -1.492 1.00 0.00 H new ATOM 1034 N VAL A 68 5.473 0.430 4.829 1.00 0.00 N ATOM 1035 CA VAL A 68 6.525 -0.580 4.865 1.00 0.00 C ATOM 1036 C VAL A 68 6.133 -1.752 5.759 1.00 0.00 C ATOM 1037 O VAL A 68 6.208 -2.918 5.346 1.00 0.00 O ATOM 1038 CB VAL A 68 7.824 0.041 5.397 1.00 0.00 C ATOM 1039 CG1 VAL A 68 8.879 -1.054 5.600 1.00 0.00 C ATOM 1040 CG2 VAL A 68 8.352 1.070 4.392 1.00 0.00 C ATOM 0 H VAL A 68 5.749 1.347 5.180 1.00 0.00 H new ATOM 0 HA VAL A 68 6.672 -0.947 3.849 1.00 0.00 H new ATOM 0 HB VAL A 68 7.620 0.530 6.350 1.00 0.00 H new ATOM 0 HG11 VAL A 68 9.799 -0.607 5.978 1.00 0.00 H new ATOM 0 HG12 VAL A 68 8.510 -1.786 6.318 1.00 0.00 H new ATOM 0 HG13 VAL A 68 9.079 -1.547 4.649 1.00 0.00 H new ATOM 0 HG21 VAL A 68 9.274 1.510 4.772 1.00 0.00 H new ATOM 0 HG22 VAL A 68 8.549 0.580 3.439 1.00 0.00 H new ATOM 0 HG23 VAL A 68 7.608 1.854 4.249 1.00 0.00 H new ATOM 1050 N LYS A 69 5.720 -1.443 6.981 1.00 0.00 N ATOM 1051 CA LYS A 69 5.334 -2.489 7.919 1.00 0.00 C ATOM 1052 C LYS A 69 4.181 -3.318 7.368 1.00 0.00 C ATOM 1053 O LYS A 69 4.151 -4.533 7.524 1.00 0.00 O ATOM 1054 CB LYS A 69 4.948 -1.853 9.263 1.00 0.00 C ATOM 1055 CG LYS A 69 3.460 -1.489 9.264 1.00 0.00 C ATOM 1056 CD LYS A 69 3.100 -0.729 10.540 1.00 0.00 C ATOM 1057 CE LYS A 69 2.688 -1.726 11.627 1.00 0.00 C ATOM 1058 NZ LYS A 69 3.855 -2.581 11.985 1.00 0.00 N ATOM 0 H LYS A 69 5.644 -0.492 7.342 1.00 0.00 H new ATOM 0 HA LYS A 69 6.181 -3.159 8.068 1.00 0.00 H new ATOM 0 HB2 LYS A 69 5.162 -2.546 10.077 1.00 0.00 H new ATOM 0 HB3 LYS A 69 5.549 -0.961 9.438 1.00 0.00 H new ATOM 0 HG2 LYS A 69 3.228 -0.879 8.391 1.00 0.00 H new ATOM 0 HG3 LYS A 69 2.857 -2.394 9.190 1.00 0.00 H new ATOM 0 HD2 LYS A 69 3.952 -0.138 10.877 1.00 0.00 H new ATOM 0 HD3 LYS A 69 2.286 -0.031 10.343 1.00 0.00 H new ATOM 0 HE2 LYS A 69 2.330 -1.193 12.508 1.00 0.00 H new ATOM 0 HE3 LYS A 69 1.864 -2.346 11.273 1.00 0.00 H new ATOM 0 HZ1 LYS A 69 3.763 -2.899 12.971 1.00 0.00 H new ATOM 0 HZ2 LYS A 69 3.885 -3.408 11.355 1.00 0.00 H new ATOM 0 HZ3 LYS A 69 4.732 -2.033 11.879 1.00 0.00 H new ATOM 1072 N MET A 70 3.220 -2.633 6.757 1.00 0.00 N ATOM 1073 CA MET A 70 2.056 -3.306 6.202 1.00 0.00 C ATOM 1074 C MET A 70 2.475 -4.199 5.042 1.00 0.00 C ATOM 1075 O MET A 70 1.962 -5.305 4.884 1.00 0.00 O ATOM 1076 CB MET A 70 1.029 -2.273 5.725 1.00 0.00 C ATOM 1077 CG MET A 70 0.230 -1.744 6.920 1.00 0.00 C ATOM 1078 SD MET A 70 -0.697 -3.098 7.696 1.00 0.00 S ATOM 1079 CE MET A 70 -1.726 -3.513 6.270 1.00 0.00 C ATOM 0 H MET A 70 3.225 -1.620 6.635 1.00 0.00 H new ATOM 0 HA MET A 70 1.602 -3.923 6.977 1.00 0.00 H new ATOM 0 HB2 MET A 70 1.535 -1.449 5.221 1.00 0.00 H new ATOM 0 HB3 MET A 70 0.355 -2.726 4.997 1.00 0.00 H new ATOM 0 HG2 MET A 70 0.904 -1.291 7.647 1.00 0.00 H new ATOM 0 HG3 MET A 70 -0.457 -0.964 6.592 1.00 0.00 H new ATOM 0 HE1 MET A 70 -2.720 -3.804 6.611 1.00 0.00 H new ATOM 0 HE2 MET A 70 -1.806 -2.646 5.615 1.00 0.00 H new ATOM 0 HE3 MET A 70 -1.273 -4.340 5.723 1.00 0.00 H new ATOM 1089 N MET A 71 3.415 -3.713 4.237 1.00 0.00 N ATOM 1090 CA MET A 71 3.903 -4.478 3.097 1.00 0.00 C ATOM 1091 C MET A 71 4.557 -5.765 3.575 1.00 0.00 C ATOM 1092 O MET A 71 4.551 -6.770 2.867 1.00 0.00 O ATOM 1093 CB MET A 71 4.907 -3.643 2.295 1.00 0.00 C ATOM 1094 CG MET A 71 4.155 -2.709 1.346 1.00 0.00 C ATOM 1095 SD MET A 71 3.581 -3.655 -0.091 1.00 0.00 S ATOM 1096 CE MET A 71 1.860 -3.097 -0.067 1.00 0.00 C ATOM 0 H MET A 71 3.851 -2.798 4.353 1.00 0.00 H new ATOM 0 HA MET A 71 3.060 -4.729 2.453 1.00 0.00 H new ATOM 0 HB2 MET A 71 5.535 -3.063 2.971 1.00 0.00 H new ATOM 0 HB3 MET A 71 5.569 -4.298 1.728 1.00 0.00 H new ATOM 0 HG2 MET A 71 3.308 -2.255 1.859 1.00 0.00 H new ATOM 0 HG3 MET A 71 4.806 -1.896 1.025 1.00 0.00 H new ATOM 0 HE1 MET A 71 1.222 -3.867 -0.500 1.00 0.00 H new ATOM 0 HE2 MET A 71 1.553 -2.907 0.962 1.00 0.00 H new ATOM 0 HE3 MET A 71 1.767 -2.180 -0.648 1.00 0.00 H new ATOM 1106 N MET A 72 5.151 -5.715 4.762 1.00 0.00 N ATOM 1107 CA MET A 72 5.802 -6.892 5.332 1.00 0.00 C ATOM 1108 C MET A 72 4.806 -7.708 6.154 1.00 0.00 C ATOM 1109 O MET A 72 4.551 -8.878 5.870 1.00 0.00 O ATOM 1110 CB MET A 72 6.972 -6.473 6.217 1.00 0.00 C ATOM 1111 CG MET A 72 8.118 -5.975 5.337 1.00 0.00 C ATOM 1112 SD MET A 72 9.482 -5.414 6.386 1.00 0.00 S ATOM 1113 CE MET A 72 10.475 -4.657 5.076 1.00 0.00 C ATOM 0 H MET A 72 5.196 -4.880 5.346 1.00 0.00 H new ATOM 0 HA MET A 72 6.174 -7.507 4.513 1.00 0.00 H new ATOM 0 HB2 MET A 72 6.659 -5.688 6.905 1.00 0.00 H new ATOM 0 HB3 MET A 72 7.304 -7.315 6.824 1.00 0.00 H new ATOM 0 HG2 MET A 72 8.457 -6.773 4.677 1.00 0.00 H new ATOM 0 HG3 MET A 72 7.775 -5.159 4.701 1.00 0.00 H new ATOM 0 HE1 MET A 72 11.385 -4.237 5.505 1.00 0.00 H new ATOM 0 HE2 MET A 72 10.738 -5.413 4.336 1.00 0.00 H new ATOM 0 HE3 MET A 72 9.901 -3.864 4.596 1.00 0.00 H new ATOM 1123 N THR A 73 4.253 -7.086 7.196 1.00 0.00 N ATOM 1124 CA THR A 73 3.308 -7.768 8.069 1.00 0.00 C ATOM 1125 C THR A 73 2.311 -8.585 7.258 1.00 0.00 C ATOM 1126 O THR A 73 1.818 -9.611 7.720 1.00 0.00 O ATOM 1127 CB THR A 73 2.555 -6.743 8.923 1.00 0.00 C ATOM 1128 OG1 THR A 73 3.485 -5.879 9.561 1.00 0.00 O ATOM 1129 CG2 THR A 73 1.719 -7.469 9.980 1.00 0.00 C ATOM 0 H THR A 73 4.444 -6.117 7.452 1.00 0.00 H new ATOM 0 HA THR A 73 3.867 -8.444 8.716 1.00 0.00 H new ATOM 0 HB THR A 73 1.896 -6.155 8.284 1.00 0.00 H new ATOM 0 HG1 THR A 73 3.610 -5.074 9.017 1.00 0.00 H new ATOM 0 HG21 THR A 73 1.184 -6.738 10.586 1.00 0.00 H new ATOM 0 HG22 THR A 73 1.002 -8.127 9.488 1.00 0.00 H new ATOM 0 HG23 THR A 73 2.375 -8.060 10.619 1.00 0.00 H new ATOM 1137 N VAL A 74 2.025 -8.126 6.050 1.00 0.00 N ATOM 1138 CA VAL A 74 1.084 -8.825 5.184 1.00 0.00 C ATOM 1139 C VAL A 74 1.582 -10.229 4.872 1.00 0.00 C ATOM 1140 O VAL A 74 0.817 -11.193 4.915 1.00 0.00 O ATOM 1141 CB VAL A 74 0.898 -8.048 3.878 1.00 0.00 C ATOM 1142 CG1 VAL A 74 2.225 -8.002 3.122 1.00 0.00 C ATOM 1143 CG2 VAL A 74 -0.159 -8.740 3.018 1.00 0.00 C ATOM 0 H VAL A 74 2.427 -7.279 5.648 1.00 0.00 H new ATOM 0 HA VAL A 74 0.129 -8.898 5.704 1.00 0.00 H new ATOM 0 HB VAL A 74 0.572 -7.032 4.101 1.00 0.00 H new ATOM 0 HG11 VAL A 74 2.095 -7.449 2.192 1.00 0.00 H new ATOM 0 HG12 VAL A 74 2.977 -7.507 3.736 1.00 0.00 H new ATOM 0 HG13 VAL A 74 2.551 -9.018 2.898 1.00 0.00 H new ATOM 0 HG21 VAL A 74 -0.291 -8.186 2.088 1.00 0.00 H new ATOM 0 HG22 VAL A 74 0.164 -9.756 2.792 1.00 0.00 H new ATOM 0 HG23 VAL A 74 -1.105 -8.771 3.559 1.00 0.00 H new ATOM 1205 N GLY A 80 -4.764 -7.353 5.986 1.00 0.00 N ATOM 1206 CA GLY A 80 -6.205 -7.324 5.771 1.00 0.00 C ATOM 1207 C GLY A 80 -6.570 -7.949 4.433 1.00 0.00 C ATOM 1208 O GLY A 80 -5.806 -8.736 3.874 1.00 0.00 O ATOM 0 HA2 GLY A 80 -6.707 -7.861 6.576 1.00 0.00 H new ATOM 0 HA3 GLY A 80 -6.560 -6.294 5.804 1.00 0.00 H new ATOM 1212 N ASN A 81 -7.745 -7.598 3.920 1.00 0.00 N ATOM 1213 CA ASN A 81 -8.202 -8.134 2.642 1.00 0.00 C ATOM 1214 C ASN A 81 -7.781 -7.223 1.490 1.00 0.00 C ATOM 1215 O ASN A 81 -7.490 -7.693 0.387 1.00 0.00 O ATOM 1216 CB ASN A 81 -9.727 -8.270 2.651 1.00 0.00 C ATOM 1217 CG ASN A 81 -10.372 -6.910 2.900 1.00 0.00 C ATOM 1218 OD1 ASN A 81 -9.679 -5.939 3.202 1.00 0.00 O ATOM 1219 ND2 ASN A 81 -11.666 -6.783 2.795 1.00 0.00 N ATOM 0 H ASN A 81 -8.394 -6.950 4.366 1.00 0.00 H new ATOM 0 HA ASN A 81 -7.746 -9.114 2.499 1.00 0.00 H new ATOM 0 HB2 ASN A 81 -10.070 -8.675 1.699 1.00 0.00 H new ATOM 0 HB3 ASN A 81 -10.033 -8.974 3.425 1.00 0.00 H new ATOM 0 HD21 ASN A 81 -12.105 -5.878 2.963 1.00 0.00 H new ATOM 0 HD22 ASN A 81 -12.239 -7.589 2.545 1.00 0.00 H new ATOM 1226 N GLY A 82 -7.749 -5.917 1.755 1.00 0.00 N ATOM 1227 CA GLY A 82 -7.361 -4.956 0.732 1.00 0.00 C ATOM 1228 C GLY A 82 -5.861 -5.004 0.469 1.00 0.00 C ATOM 1229 O GLY A 82 -5.426 -5.147 -0.673 1.00 0.00 O ATOM 0 H GLY A 82 -7.985 -5.507 2.659 1.00 0.00 H new ATOM 0 HA2 GLY A 82 -7.901 -5.166 -0.191 1.00 0.00 H new ATOM 0 HA3 GLY A 82 -7.645 -3.952 1.046 1.00 0.00 H new ATOM 1233 N TRP A 83 -5.074 -4.889 1.536 1.00 0.00 N ATOM 1234 CA TRP A 83 -3.620 -4.925 1.410 1.00 0.00 C ATOM 1235 C TRP A 83 -3.177 -6.258 0.813 1.00 0.00 C ATOM 1236 O TRP A 83 -2.302 -6.301 -0.052 1.00 0.00 O ATOM 1237 CB TRP A 83 -2.972 -4.732 2.780 1.00 0.00 C ATOM 1238 CG TRP A 83 -3.213 -3.336 3.254 1.00 0.00 C ATOM 1239 CD1 TRP A 83 -4.041 -2.993 4.267 1.00 0.00 C ATOM 1240 CD2 TRP A 83 -2.643 -2.095 2.750 1.00 0.00 C ATOM 1241 NE1 TRP A 83 -4.010 -1.618 4.422 1.00 0.00 N ATOM 1242 CE2 TRP A 83 -3.165 -1.020 3.508 1.00 0.00 C ATOM 1243 CE3 TRP A 83 -1.732 -1.798 1.720 1.00 0.00 C ATOM 1244 CZ2 TRP A 83 -2.796 0.303 3.252 1.00 0.00 C ATOM 1245 CZ3 TRP A 83 -1.359 -0.470 1.460 1.00 0.00 C ATOM 1246 CH2 TRP A 83 -1.891 0.579 2.225 1.00 0.00 C ATOM 0 H TRP A 83 -5.415 -4.771 2.490 1.00 0.00 H new ATOM 0 HA TRP A 83 -3.305 -4.118 0.749 1.00 0.00 H new ATOM 0 HB2 TRP A 83 -3.385 -5.446 3.493 1.00 0.00 H new ATOM 0 HB3 TRP A 83 -1.901 -4.926 2.718 1.00 0.00 H new ATOM 0 HD1 TRP A 83 -4.630 -3.679 4.858 1.00 0.00 H new ATOM 0 HE1 TRP A 83 -4.546 -1.109 5.125 1.00 0.00 H new ATOM 0 HE3 TRP A 83 -1.317 -2.598 1.125 1.00 0.00 H new ATOM 0 HZ2 TRP A 83 -3.208 1.107 3.844 1.00 0.00 H new ATOM 0 HZ3 TRP A 83 -0.659 -0.254 0.667 1.00 0.00 H new ATOM 0 HH2 TRP A 83 -1.601 1.599 2.020 1.00 0.00 H new ATOM 1257 N SER A 84 -3.789 -7.344 1.278 1.00 0.00 N ATOM 1258 CA SER A 84 -3.454 -8.674 0.776 1.00 0.00 C ATOM 1259 C SER A 84 -3.815 -8.791 -0.703 1.00 0.00 C ATOM 1260 O SER A 84 -3.096 -9.428 -1.485 1.00 0.00 O ATOM 1261 CB SER A 84 -4.203 -9.737 1.577 1.00 0.00 C ATOM 1262 OG SER A 84 -5.602 -9.508 1.465 1.00 0.00 O ATOM 0 H SER A 84 -4.514 -7.331 1.996 1.00 0.00 H new ATOM 0 HA SER A 84 -2.381 -8.829 0.889 1.00 0.00 H new ATOM 0 HB2 SER A 84 -3.954 -10.731 1.206 1.00 0.00 H new ATOM 0 HB3 SER A 84 -3.899 -9.702 2.623 1.00 0.00 H new ATOM 0 HG SER A 84 -5.904 -8.954 2.215 1.00 0.00 H new ATOM 1268 N ARG A 85 -4.933 -8.166 -1.083 1.00 0.00 N ATOM 1269 CA ARG A 85 -5.371 -8.200 -2.468 1.00 0.00 C ATOM 1270 C ARG A 85 -4.376 -7.470 -3.363 1.00 0.00 C ATOM 1271 O ARG A 85 -4.055 -7.938 -4.445 1.00 0.00 O ATOM 1272 CB ARG A 85 -6.756 -7.553 -2.593 1.00 0.00 C ATOM 1273 CG ARG A 85 -7.238 -7.645 -4.044 1.00 0.00 C ATOM 1274 CD ARG A 85 -7.403 -9.117 -4.444 1.00 0.00 C ATOM 1275 NE ARG A 85 -8.437 -9.249 -5.460 1.00 0.00 N ATOM 1276 CZ ARG A 85 -8.478 -10.307 -6.261 1.00 0.00 C ATOM 1277 NH1 ARG A 85 -7.580 -11.247 -6.149 1.00 0.00 N ATOM 1278 NH2 ARG A 85 -9.415 -10.406 -7.162 1.00 0.00 N ATOM 0 H ARG A 85 -5.540 -7.639 -0.455 1.00 0.00 H new ATOM 0 HA ARG A 85 -5.429 -9.240 -2.788 1.00 0.00 H new ATOM 0 HB2 ARG A 85 -7.463 -8.054 -1.932 1.00 0.00 H new ATOM 0 HB3 ARG A 85 -6.711 -6.510 -2.280 1.00 0.00 H new ATOM 0 HG2 ARG A 85 -8.186 -7.120 -4.156 1.00 0.00 H new ATOM 0 HG3 ARG A 85 -6.523 -7.157 -4.706 1.00 0.00 H new ATOM 0 HD2 ARG A 85 -6.458 -9.506 -4.823 1.00 0.00 H new ATOM 0 HD3 ARG A 85 -7.665 -9.712 -3.569 1.00 0.00 H new ATOM 0 HE ARG A 85 -9.141 -8.517 -5.558 1.00 0.00 H new ATOM 0 HH11 ARG A 85 -6.846 -11.169 -5.445 1.00 0.00 H new ATOM 0 HH12 ARG A 85 -7.613 -12.059 -6.765 1.00 0.00 H new ATOM 0 HH21 ARG A 85 -10.116 -9.671 -7.251 1.00 0.00 H new ATOM 0 HH22 ARG A 85 -9.447 -11.219 -7.778 1.00 0.00 H new ATOM 1292 N LEU A 86 -3.897 -6.325 -2.891 1.00 0.00 N ATOM 1293 CA LEU A 86 -2.930 -5.542 -3.646 1.00 0.00 C ATOM 1294 C LEU A 86 -1.580 -6.254 -3.666 1.00 0.00 C ATOM 1295 O LEU A 86 -0.821 -6.146 -4.631 1.00 0.00 O ATOM 1296 CB LEU A 86 -2.786 -4.145 -3.036 1.00 0.00 C ATOM 1297 CG LEU A 86 -1.688 -3.373 -3.772 1.00 0.00 C ATOM 1298 CD1 LEU A 86 -2.020 -3.297 -5.270 1.00 0.00 C ATOM 1299 CD2 LEU A 86 -1.593 -1.961 -3.197 1.00 0.00 C ATOM 0 H LEU A 86 -4.162 -5.921 -1.993 1.00 0.00 H new ATOM 0 HA LEU A 86 -3.286 -5.438 -4.671 1.00 0.00 H new ATOM 0 HB2 LEU A 86 -3.732 -3.608 -3.106 1.00 0.00 H new ATOM 0 HB3 LEU A 86 -2.542 -4.223 -1.977 1.00 0.00 H new ATOM 0 HG LEU A 86 -0.735 -3.886 -3.643 1.00 0.00 H new ATOM 0 HD11 LEU A 86 -1.235 -2.747 -5.789 1.00 0.00 H new ATOM 0 HD12 LEU A 86 -2.088 -4.305 -5.679 1.00 0.00 H new ATOM 0 HD13 LEU A 86 -2.973 -2.785 -5.406 1.00 0.00 H new ATOM 0 HD21 LEU A 86 -0.812 -1.408 -3.718 1.00 0.00 H new ATOM 0 HD22 LEU A 86 -2.547 -1.451 -3.326 1.00 0.00 H new ATOM 0 HD23 LEU A 86 -1.352 -2.016 -2.135 1.00 0.00 H new ATOM 1311 N ARG A 87 -1.278 -6.962 -2.584 1.00 0.00 N ATOM 1312 CA ARG A 87 -0.014 -7.678 -2.484 1.00 0.00 C ATOM 1313 C ARG A 87 0.072 -8.723 -3.595 1.00 0.00 C ATOM 1314 O ARG A 87 0.877 -8.612 -4.509 1.00 0.00 O ATOM 1315 CB ARG A 87 0.088 -8.360 -1.104 1.00 0.00 C ATOM 1316 CG ARG A 87 1.466 -8.089 -0.502 1.00 0.00 C ATOM 1317 CD ARG A 87 2.557 -8.681 -1.417 1.00 0.00 C ATOM 1318 NE ARG A 87 3.228 -7.613 -2.152 1.00 0.00 N ATOM 1319 CZ ARG A 87 4.214 -7.885 -2.999 1.00 0.00 C ATOM 1320 NH1 ARG A 87 4.594 -9.120 -3.184 1.00 0.00 N ATOM 1321 NH2 ARG A 87 4.807 -6.918 -3.646 1.00 0.00 N ATOM 0 H ARG A 87 -1.886 -7.055 -1.770 1.00 0.00 H new ATOM 0 HA ARG A 87 0.812 -6.975 -2.593 1.00 0.00 H new ATOM 0 HB2 ARG A 87 -0.691 -7.982 -0.441 1.00 0.00 H new ATOM 0 HB3 ARG A 87 -0.072 -9.434 -1.204 1.00 0.00 H new ATOM 0 HG2 ARG A 87 1.618 -7.016 -0.385 1.00 0.00 H new ATOM 0 HG3 ARG A 87 1.533 -8.530 0.492 1.00 0.00 H new ATOM 0 HD2 ARG A 87 3.282 -9.234 -0.820 1.00 0.00 H new ATOM 0 HD3 ARG A 87 2.112 -9.390 -2.115 1.00 0.00 H new ATOM 0 HE ARG A 87 2.936 -6.646 -2.013 1.00 0.00 H new ATOM 0 HH11 ARG A 87 4.134 -9.877 -2.678 1.00 0.00 H new ATOM 0 HH12 ARG A 87 5.351 -9.329 -3.835 1.00 0.00 H new ATOM 0 HH21 ARG A 87 4.513 -5.952 -3.501 1.00 0.00 H new ATOM 0 HH22 ARG A 87 5.564 -7.129 -4.296 1.00 0.00 H new ATOM 1335 N ARG A 88 -0.767 -9.753 -3.495 1.00 0.00 N ATOM 1336 CA ARG A 88 -0.758 -10.823 -4.489 1.00 0.00 C ATOM 1337 C ARG A 88 -0.904 -10.238 -5.886 1.00 0.00 C ATOM 1338 O ARG A 88 -0.327 -10.742 -6.848 1.00 0.00 O ATOM 1339 CB ARG A 88 -1.915 -11.787 -4.221 1.00 0.00 C ATOM 1340 CG ARG A 88 -1.677 -12.525 -2.904 1.00 0.00 C ATOM 1341 CD ARG A 88 -2.860 -13.446 -2.607 1.00 0.00 C ATOM 1342 NE ARG A 88 -2.945 -14.494 -3.618 1.00 0.00 N ATOM 1343 CZ ARG A 88 -2.188 -15.585 -3.541 1.00 0.00 C ATOM 1344 NH1 ARG A 88 -1.350 -15.729 -2.551 1.00 0.00 N ATOM 1345 NH2 ARG A 88 -2.284 -16.512 -4.455 1.00 0.00 N ATOM 0 H ARG A 88 -1.451 -9.868 -2.748 1.00 0.00 H new ATOM 0 HA ARG A 88 0.188 -11.360 -4.420 1.00 0.00 H new ATOM 0 HB2 ARG A 88 -2.855 -11.238 -4.176 1.00 0.00 H new ATOM 0 HB3 ARG A 88 -2.002 -12.502 -5.039 1.00 0.00 H new ATOM 0 HG2 ARG A 88 -0.757 -13.107 -2.963 1.00 0.00 H new ATOM 0 HG3 ARG A 88 -1.549 -11.808 -2.093 1.00 0.00 H new ATOM 0 HD2 ARG A 88 -2.745 -13.892 -1.619 1.00 0.00 H new ATOM 0 HD3 ARG A 88 -3.785 -12.869 -2.591 1.00 0.00 H new ATOM 0 HE ARG A 88 -3.595 -14.389 -4.397 1.00 0.00 H new ATOM 0 HH11 ARG A 88 -1.276 -15.005 -1.836 1.00 0.00 H new ATOM 0 HH12 ARG A 88 -0.769 -16.566 -2.492 1.00 0.00 H new ATOM 0 HH21 ARG A 88 -2.940 -16.400 -5.228 1.00 0.00 H new ATOM 0 HH22 ARG A 88 -1.703 -17.349 -4.396 1.00 0.00 H new