USER MOD reduce.3.24.130724 H: found=0, std=0, add=445, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 438 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 34 GLN :FLIP amide:sc= -0.0674 F(o=0.36,f=0.92) USER MOD Set 1.2: A 44 GLN : amide:sc= 0.989 K(o=0.92,f=-4.4!) USER MOD Set 2.1: A 38 CYS SG : rot 108:sc= -2.04! USER MOD Set 2.2: A 41 CYS SG : rot -121:sc= -6.05! USER MOD Set 2.3: A 59 CYS SG : rot 3:sc= -6.85! USER MOD Set 2.4: A 61 HIS : no HD1:sc= -2.58! K(o=-18!,f=-18) USER MOD Set 3.1: A 26 SER OG : rot -70:sc= -0.513 USER MOD Set 3.2: A 31 TYR OH : rot -7:sc= -3.5! USER MOD Set 4.1: A 10 CYS SG : rot 179:sc= -4.56! USER MOD Set 4.2: A 13 CYS SG : rot -133:sc= -4.55! USER MOD Set 4.3: A 32 HIS : no HD1:sc= -2.91! C(o=-16!,f=-21!) USER MOD Set 4.4: A 35 CYS SG : rot 158:sc= -4.08! USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 161:sc= 0.429 (180deg=-0.165) USER MOD Single : A 22 LYS NZ :NH3+ -179:sc= -0.366! (180deg=-0.51!) USER MOD Single : A 25 ASN : amide:sc= 0.0269 X(o=0.027,f=-0.12) USER MOD Single : A 27 ASN : amide:sc= -1.08 K(o=-1.1,f=-3.5) USER MOD Single : A 40 GLN : amide:sc= -0.276 X(o=-0.28,f=-0.073) USER MOD Single : A 43 GLN : amide:sc= 0.566 K(o=0.57,f=0) USER MOD Single : A 51 TYR OH : rot 180:sc= 0 USER MOD Single : A 57 LYS NZ :NH3+ -114:sc= -2.69! (180deg=-8.92!) USER MOD Single : A 58 TYR OH : rot 30:sc= -0.613 USER MOD Single : A 64 GLN : amide:sc= -0.0707 K(o=-0.071,f=-2.3!) USER MOD Single : A 65 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 92 N ALA A 8 3.199 -13.982 -7.233 1.00 0.00 N ATOM 93 CA ALA A 8 3.382 -12.508 -7.369 1.00 0.00 C ATOM 94 C ALA A 8 2.147 -11.909 -8.045 1.00 0.00 C ATOM 95 O ALA A 8 1.837 -12.222 -9.181 1.00 0.00 O ATOM 96 CB ALA A 8 4.624 -12.225 -8.218 1.00 0.00 C ATOM 0 HA ALA A 8 3.511 -12.060 -6.384 1.00 0.00 H new ATOM 0 HB1 ALA A 8 4.759 -11.148 -8.318 1.00 0.00 H new ATOM 0 HB2 ALA A 8 5.501 -12.657 -7.736 1.00 0.00 H new ATOM 0 HB3 ALA A 8 4.498 -12.668 -9.206 1.00 0.00 H new ATOM 102 N THR A 9 1.438 -11.051 -7.356 1.00 0.00 N ATOM 103 CA THR A 9 0.218 -10.432 -7.955 1.00 0.00 C ATOM 104 C THR A 9 0.264 -8.911 -7.779 1.00 0.00 C ATOM 105 O THR A 9 0.969 -8.391 -6.935 1.00 0.00 O ATOM 106 CB THR A 9 -1.029 -10.989 -7.262 1.00 0.00 C ATOM 107 OG1 THR A 9 -0.872 -10.882 -5.853 1.00 0.00 O ATOM 108 CG2 THR A 9 -1.225 -12.458 -7.645 1.00 0.00 C ATOM 0 H THR A 9 1.652 -10.753 -6.404 1.00 0.00 H new ATOM 0 HA THR A 9 0.182 -10.668 -9.019 1.00 0.00 H new ATOM 0 HB THR A 9 -1.902 -10.418 -7.578 1.00 0.00 H new ATOM 0 HG1 THR A 9 -1.670 -11.236 -5.407 1.00 0.00 H new ATOM 0 HG21 THR A 9 -2.114 -12.848 -7.149 1.00 0.00 H new ATOM 0 HG22 THR A 9 -1.348 -12.539 -8.725 1.00 0.00 H new ATOM 0 HG23 THR A 9 -0.354 -13.034 -7.334 1.00 0.00 H new ATOM 116 N CYS A 10 -0.481 -8.199 -8.585 1.00 0.00 N ATOM 117 CA CYS A 10 -0.493 -6.701 -8.501 1.00 0.00 C ATOM 118 C CYS A 10 -1.003 -6.236 -7.129 1.00 0.00 C ATOM 119 O CYS A 10 -1.670 -6.957 -6.418 1.00 0.00 O ATOM 120 CB CYS A 10 -1.397 -6.158 -9.604 1.00 0.00 C ATOM 121 SG CYS A 10 -1.277 -4.355 -9.677 1.00 0.00 S ATOM 0 H CYS A 10 -1.088 -8.592 -9.305 1.00 0.00 H new ATOM 0 HA CYS A 10 0.522 -6.325 -8.628 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -1.111 -6.588 -10.564 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -2.429 -6.454 -9.417 1.00 0.00 H new ATOM 0 HG CYS A 10 -2.033 -3.908 -10.636 1.00 0.00 H new ATOM 126 N GLU A 11 -0.673 -5.028 -6.756 1.00 0.00 N ATOM 127 CA GLU A 11 -1.106 -4.490 -5.433 1.00 0.00 C ATOM 128 C GLU A 11 -2.614 -4.220 -5.426 1.00 0.00 C ATOM 129 O GLU A 11 -3.337 -4.706 -4.578 1.00 0.00 O ATOM 130 CB GLU A 11 -0.350 -3.179 -5.163 1.00 0.00 C ATOM 131 CG GLU A 11 -1.205 -2.226 -4.316 1.00 0.00 C ATOM 132 CD GLU A 11 -0.384 -0.986 -3.945 1.00 0.00 C ATOM 133 OE1 GLU A 11 0.229 -0.413 -4.833 1.00 0.00 O ATOM 134 OE2 GLU A 11 -0.389 -0.625 -2.780 1.00 0.00 O ATOM 0 H GLU A 11 -0.116 -4.384 -7.318 1.00 0.00 H new ATOM 0 HA GLU A 11 -0.884 -5.224 -4.658 1.00 0.00 H new ATOM 0 HB2 GLU A 11 0.586 -3.392 -4.647 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -0.091 -2.701 -6.108 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -2.096 -1.931 -4.871 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -1.545 -2.733 -3.413 1.00 0.00 H new ATOM 141 N ARG A 12 -3.079 -3.411 -6.337 1.00 0.00 N ATOM 142 CA ARG A 12 -4.526 -3.059 -6.362 1.00 0.00 C ATOM 143 C ARG A 12 -5.338 -4.079 -7.163 1.00 0.00 C ATOM 144 O ARG A 12 -6.437 -4.434 -6.783 1.00 0.00 O ATOM 145 CB ARG A 12 -4.679 -1.680 -7.003 1.00 0.00 C ATOM 146 CG ARG A 12 -6.080 -1.134 -6.716 1.00 0.00 C ATOM 147 CD ARG A 12 -6.842 -0.951 -8.031 1.00 0.00 C ATOM 148 NE ARG A 12 -7.893 0.094 -7.855 1.00 0.00 N ATOM 149 CZ ARG A 12 -8.472 0.630 -8.898 1.00 0.00 C ATOM 150 NH1 ARG A 12 -8.147 0.243 -10.100 1.00 0.00 N ATOM 151 NH2 ARG A 12 -9.380 1.551 -8.734 1.00 0.00 N ATOM 0 H ARG A 12 -2.516 -2.977 -7.068 1.00 0.00 H new ATOM 0 HA ARG A 12 -4.902 -3.058 -5.339 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -3.924 -0.999 -6.609 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -4.517 -1.748 -8.079 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -6.621 -1.819 -6.063 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -6.009 -0.182 -6.190 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -6.154 -0.660 -8.825 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -7.298 -1.894 -8.334 1.00 0.00 H new ATOM 0 HE ARG A 12 -8.161 0.392 -6.917 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -7.439 -0.480 -10.229 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -8.601 0.663 -10.911 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -9.637 1.852 -7.794 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -9.833 1.971 -9.546 1.00 0.00 H new ATOM 165 N CYS A 13 -4.830 -4.530 -8.276 1.00 0.00 N ATOM 166 CA CYS A 13 -5.606 -5.501 -9.103 1.00 0.00 C ATOM 167 C CYS A 13 -5.280 -6.944 -8.696 1.00 0.00 C ATOM 168 O CYS A 13 -6.025 -7.856 -8.999 1.00 0.00 O ATOM 169 CB CYS A 13 -5.276 -5.281 -10.583 1.00 0.00 C ATOM 170 SG CYS A 13 -4.054 -6.496 -11.128 1.00 0.00 S ATOM 0 H CYS A 13 -3.916 -4.271 -8.649 1.00 0.00 H new ATOM 0 HA CYS A 13 -6.671 -5.336 -8.938 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -6.182 -5.369 -11.183 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -4.891 -4.272 -10.733 1.00 0.00 H new ATOM 0 HG CYS A 13 -3.118 -5.897 -11.803 1.00 0.00 H new ATOM 175 N LYS A 14 -4.180 -7.162 -8.016 1.00 0.00 N ATOM 176 CA LYS A 14 -3.821 -8.552 -7.597 1.00 0.00 C ATOM 177 C LYS A 14 -3.823 -9.469 -8.820 1.00 0.00 C ATOM 178 O LYS A 14 -4.273 -10.598 -8.766 1.00 0.00 O ATOM 179 CB LYS A 14 -4.832 -9.056 -6.559 1.00 0.00 C ATOM 180 CG LYS A 14 -4.622 -8.315 -5.236 1.00 0.00 C ATOM 181 CD LYS A 14 -3.397 -8.890 -4.517 1.00 0.00 C ATOM 182 CE LYS A 14 -3.040 -8.010 -3.316 1.00 0.00 C ATOM 183 NZ LYS A 14 -1.624 -7.562 -3.436 1.00 0.00 N ATOM 0 H LYS A 14 -3.518 -6.439 -7.734 1.00 0.00 H new ATOM 0 HA LYS A 14 -2.826 -8.553 -7.151 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -5.848 -8.897 -6.919 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -4.711 -10.129 -6.410 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -4.481 -7.250 -5.422 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -5.506 -8.415 -4.607 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -3.603 -9.908 -4.185 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -2.553 -8.944 -5.204 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -3.704 -7.147 -3.273 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -3.180 -8.566 -2.389 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -1.470 -6.732 -2.828 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -0.990 -8.331 -3.139 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -1.422 -7.309 -4.424 1.00 0.00 H new ATOM 197 N GLY A 15 -3.314 -8.990 -9.923 1.00 0.00 N ATOM 198 CA GLY A 15 -3.275 -9.826 -11.154 1.00 0.00 C ATOM 199 C GLY A 15 -1.967 -10.612 -11.179 1.00 0.00 C ATOM 200 O GLY A 15 -0.892 -10.042 -11.144 1.00 0.00 O ATOM 0 H GLY A 15 -2.923 -8.053 -10.023 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -4.125 -10.508 -11.173 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -3.353 -9.196 -12.040 1.00 0.00 H new ATOM 204 N GLY A 16 -2.049 -11.916 -11.233 1.00 0.00 N ATOM 205 CA GLY A 16 -0.808 -12.741 -11.258 1.00 0.00 C ATOM 206 C GLY A 16 0.029 -12.351 -12.475 1.00 0.00 C ATOM 207 O GLY A 16 -0.293 -12.694 -13.597 1.00 0.00 O ATOM 0 H GLY A 16 -2.922 -12.444 -11.261 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -0.236 -12.587 -10.343 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -1.062 -13.800 -11.300 1.00 0.00 H new ATOM 211 N PHE A 17 1.093 -11.627 -12.259 1.00 0.00 N ATOM 212 CA PHE A 17 1.956 -11.195 -13.398 1.00 0.00 C ATOM 213 C PHE A 17 3.344 -11.831 -13.279 1.00 0.00 C ATOM 214 O PHE A 17 3.568 -12.712 -12.471 1.00 0.00 O ATOM 215 CB PHE A 17 2.083 -9.661 -13.407 1.00 0.00 C ATOM 216 CG PHE A 17 2.213 -9.102 -12.000 1.00 0.00 C ATOM 217 CD1 PHE A 17 2.734 -9.882 -10.955 1.00 0.00 C ATOM 218 CD2 PHE A 17 1.820 -7.780 -11.745 1.00 0.00 C ATOM 219 CE1 PHE A 17 2.856 -9.344 -9.674 1.00 0.00 C ATOM 220 CE2 PHE A 17 1.946 -7.246 -10.461 1.00 0.00 C ATOM 221 CZ PHE A 17 2.465 -8.028 -9.427 1.00 0.00 C ATOM 0 H PHE A 17 1.404 -11.314 -11.339 1.00 0.00 H new ATOM 0 HA PHE A 17 1.497 -11.521 -14.331 1.00 0.00 H new ATOM 0 HB2 PHE A 17 2.953 -9.371 -13.996 1.00 0.00 H new ATOM 0 HB3 PHE A 17 1.210 -9.226 -13.893 1.00 0.00 H new ATOM 0 HD1 PHE A 17 3.041 -10.900 -11.144 1.00 0.00 H new ATOM 0 HD2 PHE A 17 1.419 -7.174 -12.544 1.00 0.00 H new ATOM 0 HE1 PHE A 17 3.254 -9.948 -8.872 1.00 0.00 H new ATOM 0 HE2 PHE A 17 1.642 -6.228 -10.268 1.00 0.00 H new ATOM 0 HZ PHE A 17 2.564 -7.613 -8.435 1.00 0.00 H new ATOM 231 N ALA A 18 4.275 -11.391 -14.087 1.00 0.00 N ATOM 232 CA ALA A 18 5.652 -11.964 -14.037 1.00 0.00 C ATOM 233 C ALA A 18 6.573 -11.203 -15.007 1.00 0.00 C ATOM 234 O ALA A 18 7.599 -10.698 -14.597 1.00 0.00 O ATOM 235 CB ALA A 18 5.613 -13.450 -14.414 1.00 0.00 C ATOM 0 H ALA A 18 4.139 -10.657 -14.782 1.00 0.00 H new ATOM 0 HA ALA A 18 6.041 -11.863 -13.024 1.00 0.00 H new ATOM 0 HB1 ALA A 18 6.622 -13.862 -14.375 1.00 0.00 H new ATOM 0 HB2 ALA A 18 4.975 -13.987 -13.712 1.00 0.00 H new ATOM 0 HB3 ALA A 18 5.215 -13.559 -15.423 1.00 0.00 H new ATOM 241 N PRO A 19 6.187 -11.138 -16.268 1.00 0.00 N ATOM 242 CA PRO A 19 6.989 -10.436 -17.292 1.00 0.00 C ATOM 243 C PRO A 19 7.171 -8.964 -16.908 1.00 0.00 C ATOM 244 O PRO A 19 6.292 -8.350 -16.338 1.00 0.00 O ATOM 245 CB PRO A 19 6.178 -10.566 -18.589 1.00 0.00 C ATOM 246 CG PRO A 19 4.909 -11.396 -18.271 1.00 0.00 C ATOM 247 CD PRO A 19 4.939 -11.746 -16.775 1.00 0.00 C ATOM 0 HA PRO A 19 7.989 -10.857 -17.396 1.00 0.00 H new ATOM 0 HB2 PRO A 19 5.905 -9.582 -18.970 1.00 0.00 H new ATOM 0 HB3 PRO A 19 6.770 -11.054 -19.363 1.00 0.00 H new ATOM 0 HG2 PRO A 19 4.011 -10.828 -18.512 1.00 0.00 H new ATOM 0 HG3 PRO A 19 4.885 -12.303 -18.875 1.00 0.00 H new ATOM 0 HD2 PRO A 19 4.066 -11.347 -16.258 1.00 0.00 H new ATOM 0 HD3 PRO A 19 4.934 -12.825 -16.621 1.00 0.00 H new ATOM 255 N ALA A 20 8.311 -8.399 -17.217 1.00 0.00 N ATOM 256 CA ALA A 20 8.567 -6.968 -16.872 1.00 0.00 C ATOM 257 C ALA A 20 7.492 -6.071 -17.496 1.00 0.00 C ATOM 258 O ALA A 20 7.285 -4.951 -17.072 1.00 0.00 O ATOM 259 CB ALA A 20 9.943 -6.557 -17.404 1.00 0.00 C ATOM 0 H ALA A 20 9.079 -8.870 -17.696 1.00 0.00 H new ATOM 0 HA ALA A 20 8.539 -6.853 -15.788 1.00 0.00 H new ATOM 0 HB1 ALA A 20 10.133 -5.513 -17.154 1.00 0.00 H new ATOM 0 HB2 ALA A 20 10.711 -7.184 -16.951 1.00 0.00 H new ATOM 0 HB3 ALA A 20 9.966 -6.681 -18.487 1.00 0.00 H new ATOM 265 N GLU A 21 6.800 -6.555 -18.496 1.00 0.00 N ATOM 266 CA GLU A 21 5.735 -5.734 -19.138 1.00 0.00 C ATOM 267 C GLU A 21 4.516 -5.704 -18.220 1.00 0.00 C ATOM 268 O GLU A 21 3.809 -4.719 -18.140 1.00 0.00 O ATOM 269 CB GLU A 21 5.351 -6.357 -20.484 1.00 0.00 C ATOM 270 CG GLU A 21 4.850 -5.266 -21.439 1.00 0.00 C ATOM 271 CD GLU A 21 3.489 -5.668 -22.016 1.00 0.00 C ATOM 272 OE1 GLU A 21 3.403 -6.738 -22.595 1.00 0.00 O ATOM 273 OE2 GLU A 21 2.556 -4.897 -21.870 1.00 0.00 O ATOM 0 H GLU A 21 6.929 -7.485 -18.895 1.00 0.00 H new ATOM 0 HA GLU A 21 6.097 -4.719 -19.304 1.00 0.00 H new ATOM 0 HB2 GLU A 21 6.212 -6.866 -20.918 1.00 0.00 H new ATOM 0 HB3 GLU A 21 4.576 -7.110 -20.339 1.00 0.00 H new ATOM 0 HG2 GLU A 21 4.765 -4.317 -20.909 1.00 0.00 H new ATOM 0 HG3 GLU A 21 5.568 -5.118 -22.246 1.00 0.00 H new ATOM 280 N LYS A 22 4.273 -6.781 -17.521 1.00 0.00 N ATOM 281 CA LYS A 22 3.108 -6.830 -16.595 1.00 0.00 C ATOM 282 C LYS A 22 3.587 -6.540 -15.172 1.00 0.00 C ATOM 283 O LYS A 22 2.876 -5.968 -14.369 1.00 0.00 O ATOM 284 CB LYS A 22 2.466 -8.221 -16.651 1.00 0.00 C ATOM 285 CG LYS A 22 2.059 -8.546 -18.092 1.00 0.00 C ATOM 286 CD LYS A 22 0.824 -7.723 -18.484 1.00 0.00 C ATOM 287 CE LYS A 22 1.102 -6.951 -19.779 1.00 0.00 C ATOM 288 NZ LYS A 22 1.565 -5.573 -19.450 1.00 0.00 N ATOM 0 H LYS A 22 4.835 -7.632 -17.553 1.00 0.00 H new ATOM 0 HA LYS A 22 2.371 -6.084 -16.891 1.00 0.00 H new ATOM 0 HB2 LYS A 22 3.167 -8.970 -16.283 1.00 0.00 H new ATOM 0 HB3 LYS A 22 1.592 -8.255 -16.000 1.00 0.00 H new ATOM 0 HG2 LYS A 22 2.883 -8.326 -18.770 1.00 0.00 H new ATOM 0 HG3 LYS A 22 1.843 -9.610 -18.187 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -0.034 -8.381 -18.620 1.00 0.00 H new ATOM 0 HD3 LYS A 22 0.570 -7.028 -17.683 1.00 0.00 H new ATOM 0 HE2 LYS A 22 1.859 -7.469 -20.368 1.00 0.00 H new ATOM 0 HE3 LYS A 22 0.200 -6.906 -20.389 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 1.737 -5.045 -20.330 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 0.836 -5.086 -18.891 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 2.446 -5.625 -18.900 1.00 0.00 H new ATOM 302 N ILE A 23 4.796 -6.928 -14.858 1.00 0.00 N ATOM 303 CA ILE A 23 5.340 -6.677 -13.494 1.00 0.00 C ATOM 304 C ILE A 23 6.013 -5.300 -13.473 1.00 0.00 C ATOM 305 O ILE A 23 6.982 -5.060 -14.169 1.00 0.00 O ATOM 306 CB ILE A 23 6.356 -7.785 -13.139 1.00 0.00 C ATOM 307 CG1 ILE A 23 5.723 -8.758 -12.134 1.00 0.00 C ATOM 308 CG2 ILE A 23 7.635 -7.188 -12.532 1.00 0.00 C ATOM 309 CD1 ILE A 23 5.553 -8.074 -10.772 1.00 0.00 C ATOM 0 H ILE A 23 5.432 -7.411 -15.493 1.00 0.00 H new ATOM 0 HA ILE A 23 4.537 -6.691 -12.757 1.00 0.00 H new ATOM 0 HB ILE A 23 6.621 -8.313 -14.055 1.00 0.00 H new ATOM 0 HG12 ILE A 23 4.755 -9.095 -12.503 1.00 0.00 H new ATOM 0 HG13 ILE A 23 6.350 -9.643 -12.029 1.00 0.00 H new ATOM 0 HG21 ILE A 23 8.333 -7.990 -12.292 1.00 0.00 H new ATOM 0 HG22 ILE A 23 8.096 -6.509 -13.250 1.00 0.00 H new ATOM 0 HG23 ILE A 23 7.385 -6.640 -11.623 1.00 0.00 H new ATOM 0 HD11 ILE A 23 5.103 -8.773 -10.067 1.00 0.00 H new ATOM 0 HD12 ILE A 23 6.528 -7.759 -10.399 1.00 0.00 H new ATOM 0 HD13 ILE A 23 4.907 -7.203 -10.881 1.00 0.00 H new ATOM 321 N VAL A 24 5.503 -4.398 -12.679 1.00 0.00 N ATOM 322 CA VAL A 24 6.104 -3.037 -12.597 1.00 0.00 C ATOM 323 C VAL A 24 6.406 -2.732 -11.132 1.00 0.00 C ATOM 324 O VAL A 24 5.782 -1.897 -10.530 1.00 0.00 O ATOM 325 CB VAL A 24 5.108 -1.997 -13.133 1.00 0.00 C ATOM 326 CG1 VAL A 24 5.834 -0.681 -13.420 1.00 0.00 C ATOM 327 CG2 VAL A 24 4.461 -2.514 -14.423 1.00 0.00 C ATOM 0 H VAL A 24 4.691 -4.547 -12.080 1.00 0.00 H new ATOM 0 HA VAL A 24 7.017 -2.998 -13.191 1.00 0.00 H new ATOM 0 HB VAL A 24 4.336 -1.827 -12.383 1.00 0.00 H new ATOM 0 HG11 VAL A 24 5.122 0.052 -13.800 1.00 0.00 H new ATOM 0 HG12 VAL A 24 6.285 -0.306 -12.501 1.00 0.00 H new ATOM 0 HG13 VAL A 24 6.613 -0.850 -14.164 1.00 0.00 H new ATOM 0 HG21 VAL A 24 3.756 -1.773 -14.799 1.00 0.00 H new ATOM 0 HG22 VAL A 24 5.233 -2.692 -15.171 1.00 0.00 H new ATOM 0 HG23 VAL A 24 3.933 -3.445 -14.217 1.00 0.00 H new ATOM 337 N ASN A 25 7.349 -3.406 -10.544 1.00 0.00 N ATOM 338 CA ASN A 25 7.653 -3.136 -9.110 1.00 0.00 C ATOM 339 C ASN A 25 8.486 -1.862 -8.998 1.00 0.00 C ATOM 340 O ASN A 25 9.415 -1.644 -9.752 1.00 0.00 O ATOM 341 CB ASN A 25 8.408 -4.323 -8.515 1.00 0.00 C ATOM 342 CG ASN A 25 9.097 -3.908 -7.210 1.00 0.00 C ATOM 343 OD1 ASN A 25 10.258 -4.198 -7.004 1.00 0.00 O ATOM 344 ND2 ASN A 25 8.425 -3.237 -6.314 1.00 0.00 N ATOM 0 H ASN A 25 7.920 -4.126 -10.986 1.00 0.00 H new ATOM 0 HA ASN A 25 6.725 -2.999 -8.556 1.00 0.00 H new ATOM 0 HB2 ASN A 25 7.718 -5.145 -8.326 1.00 0.00 H new ATOM 0 HB3 ASN A 25 9.149 -4.687 -9.227 1.00 0.00 H new ATOM 0 HD21 ASN A 25 8.875 -2.957 -5.443 1.00 0.00 H new ATOM 0 HD22 ASN A 25 7.450 -2.993 -6.485 1.00 0.00 H new ATOM 351 N SER A 26 8.143 -1.012 -8.068 1.00 0.00 N ATOM 352 CA SER A 26 8.892 0.264 -7.902 1.00 0.00 C ATOM 353 C SER A 26 8.760 0.748 -6.453 1.00 0.00 C ATOM 354 O SER A 26 7.737 0.560 -5.820 1.00 0.00 O ATOM 355 CB SER A 26 8.309 1.304 -8.864 1.00 0.00 C ATOM 356 OG SER A 26 7.219 1.973 -8.241 1.00 0.00 O ATOM 0 H SER A 26 7.372 -1.148 -7.414 1.00 0.00 H new ATOM 0 HA SER A 26 9.948 0.114 -8.126 1.00 0.00 H new ATOM 0 HB2 SER A 26 9.077 2.024 -9.146 1.00 0.00 H new ATOM 0 HB3 SER A 26 7.975 0.819 -9.781 1.00 0.00 H new ATOM 0 HG SER A 26 6.464 1.355 -8.150 1.00 0.00 H new ATOM 362 N ASN A 27 9.790 1.365 -5.927 1.00 0.00 N ATOM 363 CA ASN A 27 9.747 1.868 -4.516 1.00 0.00 C ATOM 364 C ASN A 27 9.540 0.695 -3.552 1.00 0.00 C ATOM 365 O ASN A 27 10.485 0.138 -3.028 1.00 0.00 O ATOM 366 CB ASN A 27 8.609 2.882 -4.359 1.00 0.00 C ATOM 367 CG ASN A 27 9.187 4.296 -4.283 1.00 0.00 C ATOM 368 OD1 ASN A 27 9.786 4.668 -3.293 1.00 0.00 O ATOM 369 ND2 ASN A 27 9.033 5.108 -5.292 1.00 0.00 N ATOM 0 H ASN A 27 10.666 1.544 -6.418 1.00 0.00 H new ATOM 0 HA ASN A 27 10.693 2.357 -4.282 1.00 0.00 H new ATOM 0 HB2 ASN A 27 7.921 2.805 -5.201 1.00 0.00 H new ATOM 0 HB3 ASN A 27 8.036 2.664 -3.458 1.00 0.00 H new ATOM 0 HD21 ASN A 27 9.415 6.053 -5.249 1.00 0.00 H new ATOM 0 HD22 ASN A 27 8.531 4.798 -6.124 1.00 0.00 H new ATOM 376 N GLY A 28 8.313 0.321 -3.314 1.00 0.00 N ATOM 377 CA GLY A 28 8.040 -0.813 -2.382 1.00 0.00 C ATOM 378 C GLY A 28 6.644 -1.382 -2.643 1.00 0.00 C ATOM 379 O GLY A 28 5.929 -1.732 -1.725 1.00 0.00 O ATOM 0 H GLY A 28 7.485 0.752 -3.725 1.00 0.00 H new ATOM 0 HA2 GLY A 28 8.790 -1.593 -2.516 1.00 0.00 H new ATOM 0 HA3 GLY A 28 8.115 -0.472 -1.350 1.00 0.00 H new ATOM 383 N GLU A 29 6.254 -1.482 -3.887 1.00 0.00 N ATOM 384 CA GLU A 29 4.904 -2.035 -4.213 1.00 0.00 C ATOM 385 C GLU A 29 4.925 -2.638 -5.621 1.00 0.00 C ATOM 386 O GLU A 29 5.801 -2.351 -6.414 1.00 0.00 O ATOM 387 CB GLU A 29 3.862 -0.913 -4.150 1.00 0.00 C ATOM 388 CG GLU A 29 3.108 -0.978 -2.820 1.00 0.00 C ATOM 389 CD GLU A 29 3.024 0.426 -2.213 1.00 0.00 C ATOM 390 OE1 GLU A 29 2.130 1.162 -2.594 1.00 0.00 O ATOM 391 OE2 GLU A 29 3.858 0.742 -1.379 1.00 0.00 O ATOM 0 H GLU A 29 6.813 -1.204 -4.694 1.00 0.00 H new ATOM 0 HA GLU A 29 4.645 -2.810 -3.491 1.00 0.00 H new ATOM 0 HB2 GLU A 29 4.351 0.056 -4.254 1.00 0.00 H new ATOM 0 HB3 GLU A 29 3.162 -1.008 -4.980 1.00 0.00 H new ATOM 0 HG2 GLU A 29 2.107 -1.379 -2.976 1.00 0.00 H new ATOM 0 HG3 GLU A 29 3.618 -1.653 -2.133 1.00 0.00 H new ATOM 398 N LEU A 30 3.965 -3.472 -5.932 1.00 0.00 N ATOM 399 CA LEU A 30 3.917 -4.102 -7.285 1.00 0.00 C ATOM 400 C LEU A 30 2.662 -3.630 -8.018 1.00 0.00 C ATOM 401 O LEU A 30 1.573 -3.673 -7.483 1.00 0.00 O ATOM 402 CB LEU A 30 3.856 -5.624 -7.134 1.00 0.00 C ATOM 403 CG LEU A 30 5.253 -6.227 -7.299 1.00 0.00 C ATOM 404 CD1 LEU A 30 6.189 -5.675 -6.221 1.00 0.00 C ATOM 405 CD2 LEU A 30 5.170 -7.751 -7.164 1.00 0.00 C ATOM 0 H LEU A 30 3.209 -3.744 -5.303 1.00 0.00 H new ATOM 0 HA LEU A 30 4.806 -3.819 -7.848 1.00 0.00 H new ATOM 0 HB2 LEU A 30 3.453 -5.884 -6.155 1.00 0.00 H new ATOM 0 HB3 LEU A 30 3.180 -6.044 -7.879 1.00 0.00 H new ATOM 0 HG LEU A 30 5.642 -5.965 -8.283 1.00 0.00 H new ATOM 0 HD11 LEU A 30 7.182 -6.108 -6.344 1.00 0.00 H new ATOM 0 HD12 LEU A 30 6.252 -4.591 -6.314 1.00 0.00 H new ATOM 0 HD13 LEU A 30 5.801 -5.932 -5.236 1.00 0.00 H new ATOM 0 HD21 LEU A 30 6.165 -8.181 -7.281 1.00 0.00 H new ATOM 0 HD22 LEU A 30 4.777 -8.008 -6.180 1.00 0.00 H new ATOM 0 HD23 LEU A 30 4.509 -8.149 -7.934 1.00 0.00 H new ATOM 417 N TYR A 31 2.801 -3.185 -9.240 1.00 0.00 N ATOM 418 CA TYR A 31 1.600 -2.719 -9.996 1.00 0.00 C ATOM 419 C TYR A 31 1.760 -3.080 -11.475 1.00 0.00 C ATOM 420 O TYR A 31 2.820 -3.466 -11.926 1.00 0.00 O ATOM 421 CB TYR A 31 1.430 -1.189 -9.880 1.00 0.00 C ATOM 422 CG TYR A 31 2.373 -0.605 -8.849 1.00 0.00 C ATOM 423 CD1 TYR A 31 3.739 -0.844 -8.963 1.00 0.00 C ATOM 424 CD2 TYR A 31 1.888 0.187 -7.798 1.00 0.00 C ATOM 425 CE1 TYR A 31 4.632 -0.306 -8.041 1.00 0.00 C ATOM 426 CE2 TYR A 31 2.786 0.730 -6.866 1.00 0.00 C ATOM 427 CZ TYR A 31 4.160 0.480 -6.993 1.00 0.00 C ATOM 428 OH TYR A 31 5.049 1.006 -6.089 1.00 0.00 O ATOM 0 H TYR A 31 3.686 -3.124 -9.744 1.00 0.00 H new ATOM 0 HA TYR A 31 0.722 -3.207 -9.573 1.00 0.00 H new ATOM 0 HB2 TYR A 31 1.616 -0.726 -10.849 1.00 0.00 H new ATOM 0 HB3 TYR A 31 0.401 -0.955 -9.608 1.00 0.00 H new ATOM 0 HD1 TYR A 31 4.110 -1.453 -9.774 1.00 0.00 H new ATOM 0 HD2 TYR A 31 0.829 0.378 -7.706 1.00 0.00 H new ATOM 0 HE1 TYR A 31 5.690 -0.498 -8.138 1.00 0.00 H new ATOM 0 HE2 TYR A 31 2.420 1.339 -6.053 1.00 0.00 H new ATOM 0 HH TYR A 31 5.943 0.642 -6.259 1.00 0.00 H new ATOM 438 N HIS A 32 0.708 -2.927 -12.228 1.00 0.00 N ATOM 439 CA HIS A 32 0.752 -3.216 -13.686 1.00 0.00 C ATOM 440 C HIS A 32 1.011 -1.902 -14.413 1.00 0.00 C ATOM 441 O HIS A 32 1.302 -0.893 -13.801 1.00 0.00 O ATOM 442 CB HIS A 32 -0.602 -3.767 -14.143 1.00 0.00 C ATOM 443 CG HIS A 32 -0.649 -5.253 -13.946 1.00 0.00 C ATOM 444 ND1 HIS A 32 -1.384 -5.834 -12.929 1.00 0.00 N ATOM 445 CD2 HIS A 32 -0.077 -6.289 -14.638 1.00 0.00 C ATOM 446 CE1 HIS A 32 -1.239 -7.167 -13.035 1.00 0.00 C ATOM 447 NE2 HIS A 32 -0.452 -7.498 -14.061 1.00 0.00 N ATOM 0 H HIS A 32 -0.198 -2.607 -11.886 1.00 0.00 H new ATOM 0 HA HIS A 32 1.532 -3.947 -13.901 1.00 0.00 H new ATOM 0 HB2 HIS A 32 -1.405 -3.292 -13.579 1.00 0.00 H new ATOM 0 HB3 HIS A 32 -0.765 -3.527 -15.194 1.00 0.00 H new ATOM 0 HD2 HIS A 32 0.566 -6.183 -15.499 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -1.703 -7.882 -12.371 1.00 0.00 H new ATOM 0 HE2 HIS A 32 -0.183 -8.436 -14.358 1.00 0.00 H new ATOM 455 N GLU A 33 0.887 -1.894 -15.707 1.00 0.00 N ATOM 456 CA GLU A 33 1.104 -0.627 -16.453 1.00 0.00 C ATOM 457 C GLU A 33 -0.138 0.256 -16.293 1.00 0.00 C ATOM 458 O GLU A 33 -0.125 1.426 -16.621 1.00 0.00 O ATOM 459 CB GLU A 33 1.350 -0.911 -17.945 1.00 0.00 C ATOM 460 CG GLU A 33 1.800 -2.365 -18.150 1.00 0.00 C ATOM 461 CD GLU A 33 2.084 -2.606 -19.634 1.00 0.00 C ATOM 462 OE1 GLU A 33 1.138 -2.851 -20.365 1.00 0.00 O ATOM 463 OE2 GLU A 33 3.241 -2.545 -20.015 1.00 0.00 O ATOM 0 H GLU A 33 0.646 -2.704 -16.278 1.00 0.00 H new ATOM 0 HA GLU A 33 1.982 -0.119 -16.053 1.00 0.00 H new ATOM 0 HB2 GLU A 33 0.438 -0.723 -18.512 1.00 0.00 H new ATOM 0 HB3 GLU A 33 2.110 -0.231 -18.330 1.00 0.00 H new ATOM 0 HG2 GLU A 33 2.694 -2.567 -17.560 1.00 0.00 H new ATOM 0 HG3 GLU A 33 1.027 -3.049 -17.801 1.00 0.00 H new ATOM 470 N GLN A 34 -1.210 -0.303 -15.790 1.00 0.00 N ATOM 471 CA GLN A 34 -2.459 0.492 -15.602 1.00 0.00 C ATOM 472 C GLN A 34 -3.134 0.074 -14.292 1.00 0.00 C ATOM 473 O GLN A 34 -4.308 -0.243 -14.254 1.00 0.00 O ATOM 474 CB GLN A 34 -3.405 0.238 -16.783 1.00 0.00 C ATOM 475 CG GLN A 34 -4.465 1.345 -16.845 1.00 0.00 C ATOM 476 CD GLN A 34 -5.855 0.721 -16.977 1.00 0.00 C ATOM 477 OE1 GLN A 34 -6.350 0.041 -15.980 1.00 0.00 O flip ATOM 478 NE2 GLN A 34 -6.500 0.854 -17.999 1.00 0.00 N flip ATOM 0 H GLN A 34 -1.273 -1.279 -15.501 1.00 0.00 H new ATOM 0 HA GLN A 34 -2.218 1.554 -15.558 1.00 0.00 H new ATOM 0 HB2 GLN A 34 -2.840 0.210 -17.715 1.00 0.00 H new ATOM 0 HB3 GLN A 34 -3.886 -0.734 -16.673 1.00 0.00 H new ATOM 0 HG2 GLN A 34 -4.416 1.960 -15.946 1.00 0.00 H new ATOM 0 HG3 GLN A 34 -4.269 2.002 -17.692 1.00 0.00 H new ATOM 0 HE21 GLN A 34 -6.115 1.385 -18.780 1.00 0.00 H new ATOM 0 HE22 GLN A 34 -7.426 0.434 -18.076 1.00 0.00 H new ATOM 487 N CYS A 35 -2.395 0.080 -13.214 1.00 0.00 N ATOM 488 CA CYS A 35 -2.979 -0.305 -11.895 1.00 0.00 C ATOM 489 C CYS A 35 -2.503 0.685 -10.833 1.00 0.00 C ATOM 490 O CYS A 35 -3.109 0.821 -9.788 1.00 0.00 O ATOM 491 CB CYS A 35 -2.510 -1.708 -11.510 1.00 0.00 C ATOM 492 SG CYS A 35 -3.443 -2.959 -12.429 1.00 0.00 S ATOM 0 H CYS A 35 -1.408 0.336 -13.190 1.00 0.00 H new ATOM 0 HA CYS A 35 -4.067 -0.292 -11.963 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -1.445 -1.813 -11.719 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -2.641 -1.861 -10.439 1.00 0.00 H new ATOM 0 HG CYS A 35 -2.762 -4.066 -12.469 1.00 0.00 H new ATOM 497 N PHE A 36 -1.420 1.374 -11.098 1.00 0.00 N ATOM 498 CA PHE A 36 -0.891 2.365 -10.113 1.00 0.00 C ATOM 499 C PHE A 36 -2.051 3.198 -9.559 1.00 0.00 C ATOM 500 O PHE A 36 -2.598 4.044 -10.241 1.00 0.00 O ATOM 501 CB PHE A 36 0.109 3.296 -10.808 1.00 0.00 C ATOM 502 CG PHE A 36 1.465 2.636 -10.899 1.00 0.00 C ATOM 503 CD1 PHE A 36 1.662 1.532 -11.736 1.00 0.00 C ATOM 504 CD2 PHE A 36 2.529 3.139 -10.147 1.00 0.00 C ATOM 505 CE1 PHE A 36 2.926 0.934 -11.819 1.00 0.00 C ATOM 506 CE2 PHE A 36 3.793 2.542 -10.227 1.00 0.00 C ATOM 507 CZ PHE A 36 3.991 1.439 -11.063 1.00 0.00 C ATOM 0 H PHE A 36 -0.878 1.291 -11.958 1.00 0.00 H new ATOM 0 HA PHE A 36 -0.394 1.837 -9.300 1.00 0.00 H new ATOM 0 HB2 PHE A 36 -0.249 3.545 -11.807 1.00 0.00 H new ATOM 0 HB3 PHE A 36 0.189 4.232 -10.255 1.00 0.00 H new ATOM 0 HD1 PHE A 36 0.840 1.141 -12.318 1.00 0.00 H new ATOM 0 HD2 PHE A 36 2.376 3.991 -9.502 1.00 0.00 H new ATOM 0 HE1 PHE A 36 3.079 0.083 -12.466 1.00 0.00 H new ATOM 0 HE2 PHE A 36 4.614 2.933 -9.644 1.00 0.00 H new ATOM 0 HZ PHE A 36 4.965 0.977 -11.126 1.00 0.00 H new ATOM 517 N VAL A 37 -2.438 2.954 -8.331 1.00 0.00 N ATOM 518 CA VAL A 37 -3.576 3.718 -7.734 1.00 0.00 C ATOM 519 C VAL A 37 -3.078 4.692 -6.673 1.00 0.00 C ATOM 520 O VAL A 37 -1.961 4.615 -6.203 1.00 0.00 O ATOM 521 CB VAL A 37 -4.575 2.767 -7.071 1.00 0.00 C ATOM 522 CG1 VAL A 37 -5.739 2.491 -8.025 1.00 0.00 C ATOM 523 CG2 VAL A 37 -3.889 1.446 -6.714 1.00 0.00 C ATOM 0 H VAL A 37 -2.015 2.259 -7.717 1.00 0.00 H new ATOM 0 HA VAL A 37 -4.059 4.265 -8.544 1.00 0.00 H new ATOM 0 HB VAL A 37 -4.951 3.234 -6.161 1.00 0.00 H new ATOM 0 HG11 VAL A 37 -6.447 1.813 -7.548 1.00 0.00 H new ATOM 0 HG12 VAL A 37 -6.240 3.428 -8.268 1.00 0.00 H new ATOM 0 HG13 VAL A 37 -5.360 2.035 -8.939 1.00 0.00 H new ATOM 0 HG21 VAL A 37 -4.610 0.777 -6.243 1.00 0.00 H new ATOM 0 HG22 VAL A 37 -3.501 0.981 -7.620 1.00 0.00 H new ATOM 0 HG23 VAL A 37 -3.067 1.638 -6.024 1.00 0.00 H new ATOM 533 N CYS A 38 -3.925 5.603 -6.291 1.00 0.00 N ATOM 534 CA CYS A 38 -3.558 6.603 -5.256 1.00 0.00 C ATOM 535 C CYS A 38 -3.941 6.076 -3.870 1.00 0.00 C ATOM 536 O CYS A 38 -5.059 5.668 -3.639 1.00 0.00 O ATOM 537 CB CYS A 38 -4.329 7.883 -5.539 1.00 0.00 C ATOM 538 SG CYS A 38 -4.066 9.068 -4.200 1.00 0.00 S ATOM 0 H CYS A 38 -4.872 5.698 -6.659 1.00 0.00 H new ATOM 0 HA CYS A 38 -2.485 6.791 -5.280 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -4.002 8.313 -6.486 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -5.392 7.663 -5.638 1.00 0.00 H new ATOM 0 HG CYS A 38 -3.302 10.033 -4.618 1.00 0.00 H new ATOM 543 N ALA A 39 -3.021 6.090 -2.945 1.00 0.00 N ATOM 544 CA ALA A 39 -3.330 5.597 -1.568 1.00 0.00 C ATOM 545 C ALA A 39 -4.504 6.392 -0.977 1.00 0.00 C ATOM 546 O ALA A 39 -5.055 6.027 0.044 1.00 0.00 O ATOM 547 CB ALA A 39 -2.098 5.776 -0.673 1.00 0.00 C ATOM 0 H ALA A 39 -2.066 6.422 -3.081 1.00 0.00 H new ATOM 0 HA ALA A 39 -3.599 4.542 -1.620 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -2.323 5.417 0.331 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -1.264 5.207 -1.084 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -1.830 6.832 -0.629 1.00 0.00 H new ATOM 553 N GLN A 40 -4.887 7.477 -1.606 1.00 0.00 N ATOM 554 CA GLN A 40 -6.018 8.297 -1.075 1.00 0.00 C ATOM 555 C GLN A 40 -7.222 8.213 -2.022 1.00 0.00 C ATOM 556 O GLN A 40 -8.247 7.659 -1.678 1.00 0.00 O ATOM 557 CB GLN A 40 -5.576 9.758 -0.943 1.00 0.00 C ATOM 558 CG GLN A 40 -4.221 9.824 -0.229 1.00 0.00 C ATOM 559 CD GLN A 40 -3.942 11.261 0.219 1.00 0.00 C ATOM 560 OE1 GLN A 40 -4.717 11.844 0.951 1.00 0.00 O ATOM 561 NE2 GLN A 40 -2.860 11.861 -0.192 1.00 0.00 N ATOM 0 H GLN A 40 -4.464 7.829 -2.465 1.00 0.00 H new ATOM 0 HA GLN A 40 -6.305 7.911 -0.097 1.00 0.00 H new ATOM 0 HB2 GLN A 40 -5.501 10.216 -1.929 1.00 0.00 H new ATOM 0 HB3 GLN A 40 -6.321 10.325 -0.384 1.00 0.00 H new ATOM 0 HG2 GLN A 40 -4.221 9.158 0.634 1.00 0.00 H new ATOM 0 HG3 GLN A 40 -3.430 9.481 -0.897 1.00 0.00 H new ATOM 0 HE21 GLN A 40 -2.208 11.373 -0.807 1.00 0.00 H new ATOM 0 HE22 GLN A 40 -2.665 12.818 0.101 1.00 0.00 H new ATOM 570 N CYS A 41 -7.113 8.765 -3.206 1.00 0.00 N ATOM 571 CA CYS A 41 -8.266 8.717 -4.158 1.00 0.00 C ATOM 572 C CYS A 41 -8.361 7.325 -4.793 1.00 0.00 C ATOM 573 O CYS A 41 -9.324 7.006 -5.463 1.00 0.00 O ATOM 574 CB CYS A 41 -8.089 9.784 -5.249 1.00 0.00 C ATOM 575 SG CYS A 41 -6.782 9.295 -6.404 1.00 0.00 S ATOM 0 H CYS A 41 -6.282 9.244 -3.552 1.00 0.00 H new ATOM 0 HA CYS A 41 -9.187 8.920 -3.612 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -9.027 9.921 -5.788 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -7.840 10.742 -4.793 1.00 0.00 H new ATOM 0 HG CYS A 41 -5.849 10.201 -6.413 1.00 0.00 H new ATOM 580 N PHE A 42 -7.372 6.493 -4.573 1.00 0.00 N ATOM 581 CA PHE A 42 -7.392 5.109 -5.146 1.00 0.00 C ATOM 582 C PHE A 42 -7.656 5.160 -6.652 1.00 0.00 C ATOM 583 O PHE A 42 -8.069 4.185 -7.251 1.00 0.00 O ATOM 584 CB PHE A 42 -8.480 4.280 -4.459 1.00 0.00 C ATOM 585 CG PHE A 42 -8.233 4.263 -2.967 1.00 0.00 C ATOM 586 CD1 PHE A 42 -7.074 3.667 -2.456 1.00 0.00 C ATOM 587 CD2 PHE A 42 -9.162 4.846 -2.096 1.00 0.00 C ATOM 588 CE1 PHE A 42 -6.844 3.652 -1.076 1.00 0.00 C ATOM 589 CE2 PHE A 42 -8.931 4.831 -0.715 1.00 0.00 C ATOM 590 CZ PHE A 42 -7.772 4.235 -0.206 1.00 0.00 C ATOM 0 H PHE A 42 -6.546 6.714 -4.017 1.00 0.00 H new ATOM 0 HA PHE A 42 -6.421 4.645 -4.975 1.00 0.00 H new ATOM 0 HB2 PHE A 42 -9.462 4.702 -4.671 1.00 0.00 H new ATOM 0 HB3 PHE A 42 -8.479 3.263 -4.850 1.00 0.00 H new ATOM 0 HD1 PHE A 42 -6.357 3.218 -3.127 1.00 0.00 H new ATOM 0 HD2 PHE A 42 -10.056 5.307 -2.489 1.00 0.00 H new ATOM 0 HE1 PHE A 42 -5.950 3.191 -0.682 1.00 0.00 H new ATOM 0 HE2 PHE A 42 -9.647 5.279 -0.043 1.00 0.00 H new ATOM 0 HZ PHE A 42 -7.593 4.225 0.859 1.00 0.00 H new ATOM 600 N GLN A 43 -7.412 6.282 -7.271 1.00 0.00 N ATOM 601 CA GLN A 43 -7.636 6.386 -8.737 1.00 0.00 C ATOM 602 C GLN A 43 -6.459 5.728 -9.455 1.00 0.00 C ATOM 603 O GLN A 43 -5.313 5.984 -9.136 1.00 0.00 O ATOM 604 CB GLN A 43 -7.729 7.861 -9.141 1.00 0.00 C ATOM 605 CG GLN A 43 -8.072 7.967 -10.630 1.00 0.00 C ATOM 606 CD GLN A 43 -8.610 9.367 -10.935 1.00 0.00 C ATOM 607 OE1 GLN A 43 -9.728 9.690 -10.588 1.00 0.00 O ATOM 608 NE2 GLN A 43 -7.855 10.218 -11.574 1.00 0.00 N ATOM 0 H GLN A 43 -7.067 7.131 -6.823 1.00 0.00 H new ATOM 0 HA GLN A 43 -8.566 5.887 -9.010 1.00 0.00 H new ATOM 0 HB2 GLN A 43 -8.491 8.364 -8.546 1.00 0.00 H new ATOM 0 HB3 GLN A 43 -6.783 8.364 -8.939 1.00 0.00 H new ATOM 0 HG2 GLN A 43 -7.186 7.768 -11.233 1.00 0.00 H new ATOM 0 HG3 GLN A 43 -8.815 7.215 -10.897 1.00 0.00 H new ATOM 0 HE21 GLN A 43 -6.916 9.948 -11.866 1.00 0.00 H new ATOM 0 HE22 GLN A 43 -8.204 11.154 -11.782 1.00 0.00 H new ATOM 617 N GLN A 44 -6.729 4.879 -10.414 1.00 0.00 N ATOM 618 CA GLN A 44 -5.624 4.203 -11.149 1.00 0.00 C ATOM 619 C GLN A 44 -5.113 5.131 -12.250 1.00 0.00 C ATOM 620 O GLN A 44 -5.768 6.085 -12.625 1.00 0.00 O ATOM 621 CB GLN A 44 -6.120 2.894 -11.773 1.00 0.00 C ATOM 622 CG GLN A 44 -7.634 2.954 -12.005 1.00 0.00 C ATOM 623 CD GLN A 44 -8.043 1.865 -12.999 1.00 0.00 C ATOM 624 OE1 GLN A 44 -8.702 0.911 -12.636 1.00 0.00 O ATOM 625 NE2 GLN A 44 -7.679 1.967 -14.247 1.00 0.00 N ATOM 0 H GLN A 44 -7.669 4.626 -10.718 1.00 0.00 H new ATOM 0 HA GLN A 44 -4.819 3.975 -10.451 1.00 0.00 H new ATOM 0 HB2 GLN A 44 -5.607 2.717 -12.718 1.00 0.00 H new ATOM 0 HB3 GLN A 44 -5.879 2.057 -11.118 1.00 0.00 H new ATOM 0 HG2 GLN A 44 -8.163 2.817 -11.062 1.00 0.00 H new ATOM 0 HG3 GLN A 44 -7.915 3.935 -12.388 1.00 0.00 H new ATOM 0 HE21 GLN A 44 -7.126 2.767 -14.553 1.00 0.00 H new ATOM 0 HE22 GLN A 44 -7.948 1.246 -14.917 1.00 0.00 H new ATOM 634 N PHE A 45 -3.942 4.864 -12.764 1.00 0.00 N ATOM 635 CA PHE A 45 -3.379 5.735 -13.832 1.00 0.00 C ATOM 636 C PHE A 45 -2.659 4.874 -14.886 1.00 0.00 C ATOM 637 O PHE A 45 -1.814 4.068 -14.549 1.00 0.00 O ATOM 638 CB PHE A 45 -2.403 6.722 -13.191 1.00 0.00 C ATOM 639 CG PHE A 45 -3.200 7.756 -12.432 1.00 0.00 C ATOM 640 CD1 PHE A 45 -3.647 8.902 -13.091 1.00 0.00 C ATOM 641 CD2 PHE A 45 -3.503 7.561 -11.080 1.00 0.00 C ATOM 642 CE1 PHE A 45 -4.397 9.862 -12.401 1.00 0.00 C ATOM 643 CE2 PHE A 45 -4.256 8.517 -10.388 1.00 0.00 C ATOM 644 CZ PHE A 45 -4.702 9.669 -11.049 1.00 0.00 C ATOM 0 H PHE A 45 -3.352 4.079 -12.489 1.00 0.00 H new ATOM 0 HA PHE A 45 -4.179 6.283 -14.329 1.00 0.00 H new ATOM 0 HB2 PHE A 45 -1.722 6.200 -12.519 1.00 0.00 H new ATOM 0 HB3 PHE A 45 -1.791 7.201 -13.955 1.00 0.00 H new ATOM 0 HD1 PHE A 45 -3.414 9.049 -14.135 1.00 0.00 H new ATOM 0 HD2 PHE A 45 -3.156 6.674 -10.571 1.00 0.00 H new ATOM 0 HE1 PHE A 45 -4.740 10.750 -12.911 1.00 0.00 H new ATOM 0 HE2 PHE A 45 -4.493 8.367 -9.345 1.00 0.00 H new ATOM 0 HZ PHE A 45 -5.281 10.408 -10.515 1.00 0.00 H new ATOM 654 N PRO A 46 -3.032 5.068 -16.135 1.00 0.00 N ATOM 655 CA PRO A 46 -2.452 4.315 -17.267 1.00 0.00 C ATOM 656 C PRO A 46 -0.949 4.562 -17.395 1.00 0.00 C ATOM 657 O PRO A 46 -0.237 3.788 -18.006 1.00 0.00 O ATOM 658 CB PRO A 46 -3.171 4.851 -18.508 1.00 0.00 C ATOM 659 CG PRO A 46 -4.174 5.937 -18.044 1.00 0.00 C ATOM 660 CD PRO A 46 -4.063 6.054 -16.517 1.00 0.00 C ATOM 0 HA PRO A 46 -2.580 3.241 -17.132 1.00 0.00 H new ATOM 0 HB2 PRO A 46 -2.454 5.270 -19.213 1.00 0.00 H new ATOM 0 HB3 PRO A 46 -3.693 4.045 -19.025 1.00 0.00 H new ATOM 0 HG2 PRO A 46 -3.949 6.892 -18.518 1.00 0.00 H new ATOM 0 HG3 PRO A 46 -5.190 5.668 -18.334 1.00 0.00 H new ATOM 0 HD2 PRO A 46 -3.776 7.062 -16.218 1.00 0.00 H new ATOM 0 HD3 PRO A 46 -5.016 5.837 -16.034 1.00 0.00 H new ATOM 668 N GLU A 47 -0.461 5.633 -16.837 1.00 0.00 N ATOM 669 CA GLU A 47 0.998 5.924 -16.944 1.00 0.00 C ATOM 670 C GLU A 47 1.798 4.785 -16.297 1.00 0.00 C ATOM 671 O GLU A 47 2.968 4.601 -16.575 1.00 0.00 O ATOM 672 CB GLU A 47 1.305 7.263 -16.263 1.00 0.00 C ATOM 673 CG GLU A 47 1.258 7.113 -14.740 1.00 0.00 C ATOM 674 CD GLU A 47 1.062 8.489 -14.098 1.00 0.00 C ATOM 675 OE1 GLU A 47 2.051 9.177 -13.903 1.00 0.00 O ATOM 676 OE2 GLU A 47 -0.073 8.832 -13.811 1.00 0.00 O ATOM 0 H GLU A 47 -1.005 6.318 -16.313 1.00 0.00 H new ATOM 0 HA GLU A 47 1.285 5.995 -17.993 1.00 0.00 H new ATOM 0 HB2 GLU A 47 2.290 7.616 -16.569 1.00 0.00 H new ATOM 0 HB3 GLU A 47 0.583 8.014 -16.583 1.00 0.00 H new ATOM 0 HG2 GLU A 47 0.444 6.447 -14.454 1.00 0.00 H new ATOM 0 HG3 GLU A 47 2.182 6.660 -14.380 1.00 0.00 H new ATOM 683 N GLY A 48 1.165 4.006 -15.455 1.00 0.00 N ATOM 684 CA GLY A 48 1.864 2.858 -14.801 1.00 0.00 C ATOM 685 C GLY A 48 3.096 3.343 -14.035 1.00 0.00 C ATOM 686 O GLY A 48 4.026 2.593 -13.809 1.00 0.00 O ATOM 0 H GLY A 48 0.186 4.118 -15.191 1.00 0.00 H new ATOM 0 HA2 GLY A 48 1.182 2.351 -14.119 1.00 0.00 H new ATOM 0 HA3 GLY A 48 2.162 2.129 -15.555 1.00 0.00 H new ATOM 690 N LEU A 49 3.107 4.585 -13.630 1.00 0.00 N ATOM 691 CA LEU A 49 4.276 5.124 -12.872 1.00 0.00 C ATOM 692 C LEU A 49 4.030 6.597 -12.535 1.00 0.00 C ATOM 693 O LEU A 49 4.326 7.480 -13.318 1.00 0.00 O ATOM 694 CB LEU A 49 5.553 5.003 -13.717 1.00 0.00 C ATOM 695 CG LEU A 49 6.760 4.779 -12.797 1.00 0.00 C ATOM 696 CD1 LEU A 49 7.995 4.458 -13.643 1.00 0.00 C ATOM 697 CD2 LEU A 49 7.024 6.046 -11.975 1.00 0.00 C ATOM 0 H LEU A 49 2.354 5.253 -13.792 1.00 0.00 H new ATOM 0 HA LEU A 49 4.399 4.551 -11.953 1.00 0.00 H new ATOM 0 HB2 LEU A 49 5.459 4.174 -14.419 1.00 0.00 H new ATOM 0 HB3 LEU A 49 5.697 5.907 -14.308 1.00 0.00 H new ATOM 0 HG LEU A 49 6.550 3.947 -12.125 1.00 0.00 H new ATOM 0 HD11 LEU A 49 8.853 4.299 -12.989 1.00 0.00 H new ATOM 0 HD12 LEU A 49 7.812 3.556 -14.227 1.00 0.00 H new ATOM 0 HD13 LEU A 49 8.201 5.290 -14.316 1.00 0.00 H new ATOM 0 HD21 LEU A 49 7.882 5.884 -11.322 1.00 0.00 H new ATOM 0 HD22 LEU A 49 7.231 6.879 -12.647 1.00 0.00 H new ATOM 0 HD23 LEU A 49 6.147 6.277 -11.371 1.00 0.00 H new ATOM 709 N PHE A 50 3.497 6.869 -11.372 1.00 0.00 N ATOM 710 CA PHE A 50 3.241 8.285 -10.979 1.00 0.00 C ATOM 711 C PHE A 50 4.150 8.654 -9.801 1.00 0.00 C ATOM 712 O PHE A 50 5.349 8.459 -9.854 1.00 0.00 O ATOM 713 CB PHE A 50 1.759 8.463 -10.602 1.00 0.00 C ATOM 714 CG PHE A 50 1.285 7.381 -9.640 1.00 0.00 C ATOM 715 CD1 PHE A 50 2.187 6.685 -8.816 1.00 0.00 C ATOM 716 CD2 PHE A 50 -0.084 7.089 -9.567 1.00 0.00 C ATOM 717 CE1 PHE A 50 1.716 5.710 -7.931 1.00 0.00 C ATOM 718 CE2 PHE A 50 -0.548 6.111 -8.681 1.00 0.00 C ATOM 719 CZ PHE A 50 0.353 5.423 -7.863 1.00 0.00 C ATOM 0 H PHE A 50 3.228 6.171 -10.678 1.00 0.00 H new ATOM 0 HA PHE A 50 3.462 8.947 -11.816 1.00 0.00 H new ATOM 0 HB2 PHE A 50 1.615 9.443 -10.146 1.00 0.00 H new ATOM 0 HB3 PHE A 50 1.149 8.439 -11.505 1.00 0.00 H new ATOM 0 HD1 PHE A 50 3.243 6.903 -8.867 1.00 0.00 H new ATOM 0 HD2 PHE A 50 -0.782 7.620 -10.196 1.00 0.00 H new ATOM 0 HE1 PHE A 50 2.410 5.177 -7.298 1.00 0.00 H new ATOM 0 HE2 PHE A 50 -1.603 5.887 -8.629 1.00 0.00 H new ATOM 0 HZ PHE A 50 -0.007 4.669 -7.178 1.00 0.00 H new ATOM 729 N TYR A 51 3.596 9.172 -8.734 1.00 0.00 N ATOM 730 CA TYR A 51 4.436 9.533 -7.558 1.00 0.00 C ATOM 731 C TYR A 51 4.323 8.427 -6.504 1.00 0.00 C ATOM 732 O TYR A 51 3.832 8.633 -5.410 1.00 0.00 O ATOM 733 CB TYR A 51 3.965 10.872 -6.984 1.00 0.00 C ATOM 734 CG TYR A 51 5.064 11.893 -7.154 1.00 0.00 C ATOM 735 CD1 TYR A 51 6.207 11.822 -6.349 1.00 0.00 C ATOM 736 CD2 TYR A 51 4.946 12.900 -8.119 1.00 0.00 C ATOM 737 CE1 TYR A 51 7.233 12.758 -6.509 1.00 0.00 C ATOM 738 CE2 TYR A 51 5.973 13.838 -8.277 1.00 0.00 C ATOM 739 CZ TYR A 51 7.116 13.768 -7.472 1.00 0.00 C ATOM 740 OH TYR A 51 8.129 14.690 -7.630 1.00 0.00 O ATOM 0 H TYR A 51 2.599 9.359 -8.629 1.00 0.00 H new ATOM 0 HA TYR A 51 5.479 9.632 -7.860 1.00 0.00 H new ATOM 0 HB2 TYR A 51 3.061 11.203 -7.495 1.00 0.00 H new ATOM 0 HB3 TYR A 51 3.713 10.762 -5.929 1.00 0.00 H new ATOM 0 HD1 TYR A 51 6.296 11.045 -5.605 1.00 0.00 H new ATOM 0 HD2 TYR A 51 4.064 12.953 -8.740 1.00 0.00 H new ATOM 0 HE1 TYR A 51 8.116 12.702 -5.890 1.00 0.00 H new ATOM 0 HE2 TYR A 51 5.883 14.616 -9.020 1.00 0.00 H new ATOM 0 HH TYR A 51 7.889 15.321 -8.341 1.00 0.00 H new ATOM 750 N GLU A 52 4.779 7.248 -6.835 1.00 0.00 N ATOM 751 CA GLU A 52 4.713 6.113 -5.879 1.00 0.00 C ATOM 752 C GLU A 52 5.757 6.325 -4.775 1.00 0.00 C ATOM 753 O GLU A 52 6.708 7.063 -4.943 1.00 0.00 O ATOM 754 CB GLU A 52 4.995 4.818 -6.658 1.00 0.00 C ATOM 755 CG GLU A 52 5.870 3.863 -5.844 1.00 0.00 C ATOM 756 CD GLU A 52 5.043 3.184 -4.742 1.00 0.00 C ATOM 757 OE1 GLU A 52 3.835 3.356 -4.733 1.00 0.00 O ATOM 758 OE2 GLU A 52 5.634 2.494 -3.928 1.00 0.00 O ATOM 0 H GLU A 52 5.198 7.024 -7.738 1.00 0.00 H new ATOM 0 HA GLU A 52 3.730 6.048 -5.413 1.00 0.00 H new ATOM 0 HB2 GLU A 52 4.054 4.329 -6.909 1.00 0.00 H new ATOM 0 HB3 GLU A 52 5.491 5.057 -7.599 1.00 0.00 H new ATOM 0 HG2 GLU A 52 6.302 3.108 -6.500 1.00 0.00 H new ATOM 0 HG3 GLU A 52 6.700 4.411 -5.399 1.00 0.00 H new ATOM 765 N PHE A 53 5.588 5.681 -3.648 1.00 0.00 N ATOM 766 CA PHE A 53 6.573 5.842 -2.539 1.00 0.00 C ATOM 767 C PHE A 53 6.720 4.515 -1.790 1.00 0.00 C ATOM 768 O PHE A 53 5.776 3.769 -1.640 1.00 0.00 O ATOM 769 CB PHE A 53 6.082 6.929 -1.574 1.00 0.00 C ATOM 770 CG PHE A 53 6.967 8.149 -1.694 1.00 0.00 C ATOM 771 CD1 PHE A 53 6.678 9.139 -2.643 1.00 0.00 C ATOM 772 CD2 PHE A 53 8.079 8.292 -0.854 1.00 0.00 C ATOM 773 CE1 PHE A 53 7.499 10.268 -2.752 1.00 0.00 C ATOM 774 CE2 PHE A 53 8.900 9.421 -0.964 1.00 0.00 C ATOM 775 CZ PHE A 53 8.610 10.408 -1.912 1.00 0.00 C ATOM 0 H PHE A 53 4.811 5.051 -3.449 1.00 0.00 H new ATOM 0 HA PHE A 53 7.540 6.133 -2.949 1.00 0.00 H new ATOM 0 HB2 PHE A 53 5.049 7.192 -1.802 1.00 0.00 H new ATOM 0 HB3 PHE A 53 6.097 6.555 -0.550 1.00 0.00 H new ATOM 0 HD1 PHE A 53 5.821 9.031 -3.291 1.00 0.00 H new ATOM 0 HD2 PHE A 53 8.303 7.531 -0.121 1.00 0.00 H new ATOM 0 HE1 PHE A 53 7.275 11.030 -3.484 1.00 0.00 H new ATOM 0 HE2 PHE A 53 9.758 9.530 -0.317 1.00 0.00 H new ATOM 0 HZ PHE A 53 9.244 11.279 -1.996 1.00 0.00 H new ATOM 785 N GLU A 54 7.904 4.215 -1.324 1.00 0.00 N ATOM 786 CA GLU A 54 8.121 2.933 -0.593 1.00 0.00 C ATOM 787 C GLU A 54 7.190 2.866 0.624 1.00 0.00 C ATOM 788 O GLU A 54 7.387 3.554 1.608 1.00 0.00 O ATOM 789 CB GLU A 54 9.580 2.853 -0.134 1.00 0.00 C ATOM 790 CG GLU A 54 9.923 1.411 0.249 1.00 0.00 C ATOM 791 CD GLU A 54 11.436 1.279 0.438 1.00 0.00 C ATOM 792 OE1 GLU A 54 12.111 0.985 -0.536 1.00 0.00 O ATOM 793 OE2 GLU A 54 11.894 1.473 1.552 1.00 0.00 O ATOM 0 H GLU A 54 8.731 4.804 -1.419 1.00 0.00 H new ATOM 0 HA GLU A 54 7.901 2.095 -1.255 1.00 0.00 H new ATOM 0 HB2 GLU A 54 10.241 3.195 -0.930 1.00 0.00 H new ATOM 0 HB3 GLU A 54 9.740 3.513 0.718 1.00 0.00 H new ATOM 0 HG2 GLU A 54 9.406 1.135 1.168 1.00 0.00 H new ATOM 0 HG3 GLU A 54 9.582 0.726 -0.527 1.00 0.00 H new ATOM 800 N GLY A 55 6.176 2.040 0.556 1.00 0.00 N ATOM 801 CA GLY A 55 5.223 1.917 1.699 1.00 0.00 C ATOM 802 C GLY A 55 3.961 2.736 1.417 1.00 0.00 C ATOM 803 O GLY A 55 2.958 2.592 2.088 1.00 0.00 O ATOM 0 H GLY A 55 5.967 1.444 -0.245 1.00 0.00 H new ATOM 0 HA2 GLY A 55 4.961 0.870 1.854 1.00 0.00 H new ATOM 0 HA3 GLY A 55 5.696 2.266 2.617 1.00 0.00 H new ATOM 807 N ARG A 56 4.003 3.596 0.431 1.00 0.00 N ATOM 808 CA ARG A 56 2.807 4.431 0.103 1.00 0.00 C ATOM 809 C ARG A 56 2.675 4.557 -1.418 1.00 0.00 C ATOM 810 O ARG A 56 3.366 3.897 -2.165 1.00 0.00 O ATOM 811 CB ARG A 56 2.970 5.827 0.717 1.00 0.00 C ATOM 812 CG ARG A 56 3.412 5.703 2.180 1.00 0.00 C ATOM 813 CD ARG A 56 3.328 7.072 2.861 1.00 0.00 C ATOM 814 NE ARG A 56 1.943 7.287 3.374 1.00 0.00 N ATOM 815 CZ ARG A 56 1.695 8.244 4.229 1.00 0.00 C ATOM 816 NH1 ARG A 56 2.656 9.027 4.638 1.00 0.00 N ATOM 817 NH2 ARG A 56 0.482 8.417 4.674 1.00 0.00 N ATOM 0 H ARG A 56 4.817 3.756 -0.163 1.00 0.00 H new ATOM 0 HA ARG A 56 1.913 3.958 0.510 1.00 0.00 H new ATOM 0 HB2 ARG A 56 3.706 6.399 0.152 1.00 0.00 H new ATOM 0 HB3 ARG A 56 2.028 6.373 0.657 1.00 0.00 H new ATOM 0 HG2 ARG A 56 2.778 4.987 2.702 1.00 0.00 H new ATOM 0 HG3 ARG A 56 4.432 5.322 2.231 1.00 0.00 H new ATOM 0 HD2 ARG A 56 4.044 7.127 3.681 1.00 0.00 H new ATOM 0 HD3 ARG A 56 3.592 7.859 2.154 1.00 0.00 H new ATOM 0 HE ARG A 56 1.185 6.683 3.055 1.00 0.00 H new ATOM 0 HH11 ARG A 56 3.606 8.893 4.290 1.00 0.00 H new ATOM 0 HH12 ARG A 56 2.457 9.772 5.305 1.00 0.00 H new ATOM 0 HH21 ARG A 56 -0.270 7.806 4.355 1.00 0.00 H new ATOM 0 HH22 ARG A 56 0.285 9.163 5.341 1.00 0.00 H new ATOM 831 N LYS A 57 1.794 5.405 -1.881 1.00 0.00 N ATOM 832 CA LYS A 57 1.618 5.579 -3.353 1.00 0.00 C ATOM 833 C LYS A 57 0.731 6.796 -3.620 1.00 0.00 C ATOM 834 O LYS A 57 -0.343 6.925 -3.061 1.00 0.00 O ATOM 835 CB LYS A 57 0.964 4.328 -3.951 1.00 0.00 C ATOM 836 CG LYS A 57 -0.355 4.038 -3.227 1.00 0.00 C ATOM 837 CD LYS A 57 -0.685 2.547 -3.334 1.00 0.00 C ATOM 838 CE LYS A 57 -1.805 2.336 -4.352 1.00 0.00 C ATOM 839 NZ LYS A 57 -2.533 1.076 -4.030 1.00 0.00 N ATOM 0 H LYS A 57 1.188 5.986 -1.302 1.00 0.00 H new ATOM 0 HA LYS A 57 2.593 5.729 -3.816 1.00 0.00 H new ATOM 0 HB2 LYS A 57 0.781 4.475 -5.015 1.00 0.00 H new ATOM 0 HB3 LYS A 57 1.636 3.475 -3.858 1.00 0.00 H new ATOM 0 HG2 LYS A 57 -0.278 4.329 -2.179 1.00 0.00 H new ATOM 0 HG3 LYS A 57 -1.159 4.631 -3.664 1.00 0.00 H new ATOM 0 HD2 LYS A 57 0.202 1.990 -3.635 1.00 0.00 H new ATOM 0 HD3 LYS A 57 -0.989 2.162 -2.361 1.00 0.00 H new ATOM 0 HE2 LYS A 57 -2.493 3.182 -4.334 1.00 0.00 H new ATOM 0 HE3 LYS A 57 -1.391 2.283 -5.359 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 -2.381 0.383 -4.791 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 -2.177 0.689 -3.133 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 -3.550 1.276 -3.941 1.00 0.00 H new ATOM 853 N TYR A 58 1.170 7.696 -4.461 1.00 0.00 N ATOM 854 CA TYR A 58 0.349 8.906 -4.753 1.00 0.00 C ATOM 855 C TYR A 58 0.435 9.259 -6.229 1.00 0.00 C ATOM 856 O TYR A 58 1.498 9.276 -6.818 1.00 0.00 O ATOM 857 CB TYR A 58 0.873 10.086 -3.933 1.00 0.00 C ATOM 858 CG TYR A 58 0.767 9.753 -2.468 1.00 0.00 C ATOM 859 CD1 TYR A 58 -0.484 9.741 -1.836 1.00 0.00 C ATOM 860 CD2 TYR A 58 1.922 9.446 -1.743 1.00 0.00 C ATOM 861 CE1 TYR A 58 -0.573 9.422 -0.476 1.00 0.00 C ATOM 862 CE2 TYR A 58 1.832 9.126 -0.385 1.00 0.00 C ATOM 863 CZ TYR A 58 0.585 9.115 0.249 1.00 0.00 C ATOM 864 OH TYR A 58 0.495 8.800 1.589 1.00 0.00 O ATOM 0 H TYR A 58 2.060 7.645 -4.957 1.00 0.00 H new ATOM 0 HA TYR A 58 -0.688 8.696 -4.492 1.00 0.00 H new ATOM 0 HB2 TYR A 58 1.909 10.297 -4.197 1.00 0.00 H new ATOM 0 HB3 TYR A 58 0.298 10.985 -4.157 1.00 0.00 H new ATOM 0 HD1 TYR A 58 -1.376 9.977 -2.397 1.00 0.00 H new ATOM 0 HD2 TYR A 58 2.885 9.456 -2.232 1.00 0.00 H new ATOM 0 HE1 TYR A 58 -1.535 9.413 0.014 1.00 0.00 H new ATOM 0 HE2 TYR A 58 2.725 8.887 0.174 1.00 0.00 H new ATOM 0 HH TYR A 58 -0.371 8.377 1.768 1.00 0.00 H new ATOM 874 N CYS A 59 -0.679 9.571 -6.823 1.00 0.00 N ATOM 875 CA CYS A 59 -0.676 9.962 -8.253 1.00 0.00 C ATOM 876 C CYS A 59 -0.363 11.453 -8.330 1.00 0.00 C ATOM 877 O CYS A 59 -0.102 12.087 -7.325 1.00 0.00 O ATOM 878 CB CYS A 59 -2.052 9.683 -8.859 1.00 0.00 C ATOM 879 SG CYS A 59 -3.344 10.247 -7.718 1.00 0.00 S ATOM 0 H CYS A 59 -1.596 9.572 -6.376 1.00 0.00 H new ATOM 0 HA CYS A 59 0.070 9.393 -8.808 1.00 0.00 H new ATOM 0 HB2 CYS A 59 -2.150 10.195 -9.817 1.00 0.00 H new ATOM 0 HB3 CYS A 59 -2.165 8.617 -9.054 1.00 0.00 H new ATOM 0 HG CYS A 59 -2.794 10.804 -6.680 1.00 0.00 H new ATOM 884 N GLU A 60 -0.389 12.027 -9.499 1.00 0.00 N ATOM 885 CA GLU A 60 -0.093 13.482 -9.602 1.00 0.00 C ATOM 886 C GLU A 60 -1.224 14.272 -8.933 1.00 0.00 C ATOM 887 O GLU A 60 -1.232 15.482 -8.943 1.00 0.00 O ATOM 888 CB GLU A 60 0.027 13.881 -11.079 1.00 0.00 C ATOM 889 CG GLU A 60 0.643 15.283 -11.197 1.00 0.00 C ATOM 890 CD GLU A 60 1.860 15.403 -10.272 1.00 0.00 C ATOM 891 OE1 GLU A 60 2.858 14.759 -10.551 1.00 0.00 O ATOM 892 OE2 GLU A 60 1.772 16.135 -9.299 1.00 0.00 O ATOM 0 H GLU A 60 -0.600 11.558 -10.380 1.00 0.00 H new ATOM 0 HA GLU A 60 0.849 13.704 -9.101 1.00 0.00 H new ATOM 0 HB2 GLU A 60 0.645 13.157 -11.610 1.00 0.00 H new ATOM 0 HB3 GLU A 60 -0.956 13.866 -11.549 1.00 0.00 H new ATOM 0 HG2 GLU A 60 0.940 15.473 -12.228 1.00 0.00 H new ATOM 0 HG3 GLU A 60 -0.098 16.038 -10.935 1.00 0.00 H new ATOM 899 N HIS A 61 -2.178 13.592 -8.347 1.00 0.00 N ATOM 900 CA HIS A 61 -3.308 14.301 -7.673 1.00 0.00 C ATOM 901 C HIS A 61 -2.886 14.718 -6.260 1.00 0.00 C ATOM 902 O HIS A 61 -2.919 15.882 -5.907 1.00 0.00 O ATOM 903 CB HIS A 61 -4.532 13.361 -7.621 1.00 0.00 C ATOM 904 CG HIS A 61 -5.181 13.396 -6.256 1.00 0.00 C ATOM 905 ND1 HIS A 61 -5.348 12.256 -5.473 1.00 0.00 N ATOM 906 CD2 HIS A 61 -5.713 14.431 -5.525 1.00 0.00 C ATOM 907 CE1 HIS A 61 -5.955 12.636 -4.333 1.00 0.00 C ATOM 908 NE2 HIS A 61 -6.199 13.949 -4.315 1.00 0.00 N ATOM 0 H HIS A 61 -2.223 12.574 -8.307 1.00 0.00 H new ATOM 0 HA HIS A 61 -3.572 15.199 -8.232 1.00 0.00 H new ATOM 0 HB2 HIS A 61 -5.256 13.658 -8.380 1.00 0.00 H new ATOM 0 HB3 HIS A 61 -4.223 12.342 -7.855 1.00 0.00 H new ATOM 0 HD2 HIS A 61 -5.748 15.463 -5.842 1.00 0.00 H new ATOM 0 HE1 HIS A 61 -6.213 11.961 -3.530 1.00 0.00 H new ATOM 0 HE2 HIS A 61 -6.647 14.484 -3.571 1.00 0.00 H new ATOM 916 N ASP A 62 -2.493 13.781 -5.448 1.00 0.00 N ATOM 917 CA ASP A 62 -2.072 14.121 -4.063 1.00 0.00 C ATOM 918 C ASP A 62 -0.774 14.913 -4.121 1.00 0.00 C ATOM 919 O ASP A 62 -0.562 15.844 -3.367 1.00 0.00 O ATOM 920 CB ASP A 62 -1.826 12.831 -3.279 1.00 0.00 C ATOM 921 CG ASP A 62 -2.861 11.782 -3.680 1.00 0.00 C ATOM 922 OD1 ASP A 62 -2.766 11.281 -4.790 1.00 0.00 O ATOM 923 OD2 ASP A 62 -3.729 11.502 -2.874 1.00 0.00 O ATOM 0 H ASP A 62 -2.445 12.790 -5.684 1.00 0.00 H new ATOM 0 HA ASP A 62 -2.850 14.709 -3.576 1.00 0.00 H new ATOM 0 HB2 ASP A 62 -0.821 12.459 -3.477 1.00 0.00 H new ATOM 0 HB3 ASP A 62 -1.888 13.027 -2.209 1.00 0.00 H new ATOM 928 N PHE A 63 0.101 14.533 -5.008 1.00 0.00 N ATOM 929 CA PHE A 63 1.403 15.231 -5.116 1.00 0.00 C ATOM 930 C PHE A 63 1.220 16.634 -5.706 1.00 0.00 C ATOM 931 O PHE A 63 1.919 17.553 -5.322 1.00 0.00 O ATOM 932 CB PHE A 63 2.356 14.398 -5.976 1.00 0.00 C ATOM 933 CG PHE A 63 3.638 14.188 -5.204 1.00 0.00 C ATOM 934 CD1 PHE A 63 4.670 15.129 -5.289 1.00 0.00 C ATOM 935 CD2 PHE A 63 3.785 13.058 -4.389 1.00 0.00 C ATOM 936 CE1 PHE A 63 5.850 14.940 -4.560 1.00 0.00 C ATOM 937 CE2 PHE A 63 4.966 12.868 -3.662 1.00 0.00 C ATOM 938 CZ PHE A 63 5.998 13.810 -3.747 1.00 0.00 C ATOM 0 H PHE A 63 -0.034 13.764 -5.665 1.00 0.00 H new ATOM 0 HA PHE A 63 1.831 15.345 -4.120 1.00 0.00 H new ATOM 0 HB2 PHE A 63 1.902 13.439 -6.224 1.00 0.00 H new ATOM 0 HB3 PHE A 63 2.560 14.908 -6.918 1.00 0.00 H new ATOM 0 HD1 PHE A 63 4.556 16.001 -5.917 1.00 0.00 H new ATOM 0 HD2 PHE A 63 2.987 12.333 -4.322 1.00 0.00 H new ATOM 0 HE1 PHE A 63 6.647 15.666 -4.625 1.00 0.00 H new ATOM 0 HE2 PHE A 63 5.081 11.995 -3.036 1.00 0.00 H new ATOM 0 HZ PHE A 63 6.909 13.665 -3.185 1.00 0.00 H new ATOM 948 N GLN A 64 0.285 16.839 -6.611 1.00 0.00 N ATOM 949 CA GLN A 64 0.109 18.222 -7.148 1.00 0.00 C ATOM 950 C GLN A 64 -0.547 19.070 -6.063 1.00 0.00 C ATOM 951 O GLN A 64 -0.412 20.278 -6.030 1.00 0.00 O ATOM 952 CB GLN A 64 -0.755 18.222 -8.416 1.00 0.00 C ATOM 953 CG GLN A 64 -2.221 17.947 -8.063 1.00 0.00 C ATOM 954 CD GLN A 64 -3.081 18.059 -9.324 1.00 0.00 C ATOM 955 OE1 GLN A 64 -3.517 17.065 -9.868 1.00 0.00 O ATOM 956 NE2 GLN A 64 -3.343 19.239 -9.815 1.00 0.00 N ATOM 0 H GLN A 64 -0.343 16.130 -6.988 1.00 0.00 H new ATOM 0 HA GLN A 64 1.081 18.633 -7.419 1.00 0.00 H new ATOM 0 HB2 GLN A 64 -0.670 19.184 -8.922 1.00 0.00 H new ATOM 0 HB3 GLN A 64 -0.393 17.464 -9.110 1.00 0.00 H new ATOM 0 HG2 GLN A 64 -2.321 16.952 -7.629 1.00 0.00 H new ATOM 0 HG3 GLN A 64 -2.564 18.658 -7.312 1.00 0.00 H new ATOM 0 HE21 GLN A 64 -2.977 20.074 -9.358 1.00 0.00 H new ATOM 0 HE22 GLN A 64 -3.914 19.326 -10.656 1.00 0.00 H new ATOM 965 N MET A 65 -1.229 18.428 -5.151 1.00 0.00 N ATOM 966 CA MET A 65 -1.869 19.165 -4.030 1.00 0.00 C ATOM 967 C MET A 65 -0.744 19.787 -3.218 1.00 0.00 C ATOM 968 O MET A 65 -0.792 20.942 -2.843 1.00 0.00 O ATOM 969 CB MET A 65 -2.672 18.191 -3.159 1.00 0.00 C ATOM 970 CG MET A 65 -3.784 18.950 -2.431 1.00 0.00 C ATOM 971 SD MET A 65 -4.402 17.944 -1.059 1.00 0.00 S ATOM 972 CE MET A 65 -5.605 19.137 -0.424 1.00 0.00 C ATOM 0 H MET A 65 -1.369 17.418 -5.138 1.00 0.00 H new ATOM 0 HA MET A 65 -2.554 19.929 -4.398 1.00 0.00 H new ATOM 0 HB2 MET A 65 -3.101 17.403 -3.778 1.00 0.00 H new ATOM 0 HB3 MET A 65 -2.015 17.707 -2.436 1.00 0.00 H new ATOM 0 HG2 MET A 65 -3.405 19.901 -2.057 1.00 0.00 H new ATOM 0 HG3 MET A 65 -4.595 19.180 -3.122 1.00 0.00 H new ATOM 0 HE1 MET A 65 -6.113 18.715 0.443 1.00 0.00 H new ATOM 0 HE2 MET A 65 -5.090 20.053 -0.133 1.00 0.00 H new ATOM 0 HE3 MET A 65 -6.337 19.363 -1.199 1.00 0.00 H new ATOM 982 N LEU A 66 0.299 19.028 -2.994 1.00 0.00 N ATOM 983 CA LEU A 66 1.472 19.572 -2.261 1.00 0.00 C ATOM 984 C LEU A 66 2.133 20.563 -3.209 1.00 0.00 C ATOM 985 O LEU A 66 2.318 21.721 -2.894 1.00 0.00 O ATOM 986 CB LEU A 66 2.465 18.446 -1.935 1.00 0.00 C ATOM 987 CG LEU A 66 1.711 17.157 -1.595 1.00 0.00 C ATOM 988 CD1 LEU A 66 2.713 16.074 -1.186 1.00 0.00 C ATOM 989 CD2 LEU A 66 0.735 17.411 -0.440 1.00 0.00 C ATOM 0 H LEU A 66 0.385 18.055 -3.289 1.00 0.00 H new ATOM 0 HA LEU A 66 1.170 20.037 -1.323 1.00 0.00 H new ATOM 0 HB2 LEU A 66 3.125 18.276 -2.786 1.00 0.00 H new ATOM 0 HB3 LEU A 66 3.096 18.739 -1.096 1.00 0.00 H new ATOM 0 HG LEU A 66 1.151 16.828 -2.471 1.00 0.00 H new ATOM 0 HD11 LEU A 66 2.178 15.156 -0.944 1.00 0.00 H new ATOM 0 HD12 LEU A 66 3.402 15.886 -2.010 1.00 0.00 H new ATOM 0 HD13 LEU A 66 3.274 16.408 -0.313 1.00 0.00 H new ATOM 0 HD21 LEU A 66 0.203 16.490 -0.204 1.00 0.00 H new ATOM 0 HD22 LEU A 66 1.289 17.745 0.438 1.00 0.00 H new ATOM 0 HD23 LEU A 66 0.019 18.179 -0.731 1.00 0.00 H new ATOM 1001 N PHE A 67 2.446 20.096 -4.394 1.00 0.00 N ATOM 1002 CA PHE A 67 3.061 20.966 -5.434 1.00 0.00 C ATOM 1003 C PHE A 67 3.581 20.089 -6.577 1.00 0.00 C ATOM 1004 O PHE A 67 2.973 20.002 -7.626 1.00 0.00 O ATOM 1005 CB PHE A 67 4.215 21.793 -4.843 1.00 0.00 C ATOM 1006 CG PHE A 67 3.840 23.260 -4.825 1.00 0.00 C ATOM 1007 CD1 PHE A 67 3.457 23.901 -6.010 1.00 0.00 C ATOM 1008 CD2 PHE A 67 3.879 23.978 -3.622 1.00 0.00 C ATOM 1009 CE1 PHE A 67 3.113 25.258 -5.993 1.00 0.00 C ATOM 1010 CE2 PHE A 67 3.535 25.335 -3.607 1.00 0.00 C ATOM 1011 CZ PHE A 67 3.153 25.975 -4.791 1.00 0.00 C ATOM 0 H PHE A 67 2.296 19.130 -4.685 1.00 0.00 H new ATOM 0 HA PHE A 67 2.306 21.657 -5.809 1.00 0.00 H new ATOM 0 HB2 PHE A 67 4.437 21.453 -3.832 1.00 0.00 H new ATOM 0 HB3 PHE A 67 5.119 21.647 -5.434 1.00 0.00 H new ATOM 0 HD1 PHE A 67 3.427 23.348 -6.937 1.00 0.00 H new ATOM 0 HD2 PHE A 67 4.174 23.485 -2.708 1.00 0.00 H new ATOM 0 HE1 PHE A 67 2.817 25.752 -6.907 1.00 0.00 H new ATOM 0 HE2 PHE A 67 3.565 25.889 -2.680 1.00 0.00 H new ATOM 0 HZ PHE A 67 2.889 27.022 -4.778 1.00 0.00 H new