USER MOD reduce.3.24.130724 H: found=0, std=0, add=370, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 370 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 Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 GLN : amide:sc= -0.11 X(o=-0.11,f=-0.55) USER MOD Single : A 13 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.0252) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 ASN : amide:sc= -0.678 K(o=-0.68,f=-1.3) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 THR OG1 : rot 180:sc= 0 USER MOD Single : A 44 THR OG1 : rot 71:sc= 0.709 USER MOD Single : A 46 LYS NZ :NH3+ 145:sc= 1.1 (180deg=0.665) USER MOD Single : A 51 THR OG1 : rot 81:sc= 0.862 USER MOD ----------------------------------------------------------------- ATOM 145 N LEU A 9 3.695 4.711 1.001 1.00 0.00 N ATOM 146 CA LEU A 9 4.376 3.576 0.402 1.00 0.00 C ATOM 147 C LEU A 9 5.081 2.744 1.471 1.00 0.00 C ATOM 148 O LEU A 9 4.948 1.521 1.514 1.00 0.00 O ATOM 149 CB LEU A 9 5.374 4.093 -0.642 1.00 0.00 C ATOM 150 CG LEU A 9 6.568 3.187 -0.963 1.00 0.00 C ATOM 151 CD1 LEU A 9 7.619 3.290 0.126 1.00 0.00 C ATOM 152 CD2 LEU A 9 6.125 1.743 -1.156 1.00 0.00 C ATOM 0 HA LEU A 9 3.648 2.928 -0.086 1.00 0.00 H new ATOM 0 HB2 LEU A 9 4.831 4.280 -1.568 1.00 0.00 H new ATOM 0 HB3 LEU A 9 5.759 5.053 -0.298 1.00 0.00 H new ATOM 0 HG LEU A 9 7.009 3.526 -1.900 1.00 0.00 H new ATOM 0 HD11 LEU A 9 8.460 2.641 -0.117 1.00 0.00 H new ATOM 0 HD12 LEU A 9 7.966 4.321 0.200 1.00 0.00 H new ATOM 0 HD13 LEU A 9 7.187 2.983 1.079 1.00 0.00 H new ATOM 0 HD21 LEU A 9 6.993 1.123 -1.382 1.00 0.00 H new ATOM 0 HD22 LEU A 9 5.650 1.383 -0.243 1.00 0.00 H new ATOM 0 HD23 LEU A 9 5.414 1.688 -1.981 1.00 0.00 H new ATOM 164 N LYS A 10 5.832 3.424 2.331 1.00 0.00 N ATOM 165 CA LYS A 10 6.566 2.765 3.406 1.00 0.00 C ATOM 166 C LYS A 10 5.626 1.955 4.294 1.00 0.00 C ATOM 167 O LYS A 10 5.990 0.891 4.793 1.00 0.00 O ATOM 168 CB LYS A 10 7.315 3.801 4.245 1.00 0.00 C ATOM 169 CG LYS A 10 8.827 3.702 4.124 1.00 0.00 C ATOM 170 CD LYS A 10 9.509 4.983 4.582 1.00 0.00 C ATOM 171 CE LYS A 10 9.760 4.975 6.078 1.00 0.00 C ATOM 172 NZ LYS A 10 11.187 5.247 6.402 1.00 0.00 N ATOM 0 H LYS A 10 5.949 4.437 2.304 1.00 0.00 H new ATOM 0 HA LYS A 10 7.285 2.081 2.956 1.00 0.00 H new ATOM 0 HB2 LYS A 10 6.999 4.799 3.942 1.00 0.00 H new ATOM 0 HB3 LYS A 10 7.034 3.681 5.291 1.00 0.00 H new ATOM 0 HG2 LYS A 10 9.187 2.864 4.721 1.00 0.00 H new ATOM 0 HG3 LYS A 10 9.097 3.495 3.089 1.00 0.00 H new ATOM 0 HD2 LYS A 10 10.455 5.102 4.054 1.00 0.00 H new ATOM 0 HD3 LYS A 10 8.889 5.840 4.321 1.00 0.00 H new ATOM 0 HE2 LYS A 10 9.130 5.725 6.556 1.00 0.00 H new ATOM 0 HE3 LYS A 10 9.472 4.008 6.489 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 11.318 5.233 7.434 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 11.787 4.517 5.967 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 11.455 6.181 6.032 1.00 0.00 H new ATOM 186 N GLN A 11 4.415 2.466 4.488 1.00 0.00 N ATOM 187 CA GLN A 11 3.429 1.788 5.316 1.00 0.00 C ATOM 188 C GLN A 11 2.627 0.787 4.497 1.00 0.00 C ATOM 189 O GLN A 11 2.303 -0.301 4.974 1.00 0.00 O ATOM 190 CB GLN A 11 2.492 2.808 5.968 1.00 0.00 C ATOM 191 CG GLN A 11 2.196 2.511 7.428 1.00 0.00 C ATOM 192 CD GLN A 11 3.022 3.357 8.371 1.00 0.00 C ATOM 193 OE1 GLN A 11 3.191 4.558 8.160 1.00 0.00 O ATOM 194 NE2 GLN A 11 3.545 2.734 9.422 1.00 0.00 N ATOM 0 H GLN A 11 4.095 3.346 4.083 1.00 0.00 H new ATOM 0 HA GLN A 11 3.959 1.244 6.098 1.00 0.00 H new ATOM 0 HB2 GLN A 11 2.937 3.800 5.890 1.00 0.00 H new ATOM 0 HB3 GLN A 11 1.554 2.835 5.413 1.00 0.00 H new ATOM 0 HG2 GLN A 11 1.138 2.684 7.623 1.00 0.00 H new ATOM 0 HG3 GLN A 11 2.389 1.457 7.627 1.00 0.00 H new ATOM 0 HE21 GLN A 11 3.379 1.737 9.558 1.00 0.00 H new ATOM 0 HE22 GLN A 11 4.112 3.253 10.092 1.00 0.00 H new ATOM 203 N ALA A 12 2.317 1.154 3.260 1.00 0.00 N ATOM 204 CA ALA A 12 1.560 0.280 2.376 1.00 0.00 C ATOM 205 C ALA A 12 2.258 -1.065 2.224 1.00 0.00 C ATOM 206 O ALA A 12 1.608 -2.109 2.162 1.00 0.00 O ATOM 207 CB ALA A 12 1.366 0.935 1.017 1.00 0.00 C ATOM 0 H ALA A 12 2.578 2.050 2.848 1.00 0.00 H new ATOM 0 HA ALA A 12 0.580 0.110 2.821 1.00 0.00 H new ATOM 0 HB1 ALA A 12 0.798 0.267 0.369 1.00 0.00 H new ATOM 0 HB2 ALA A 12 0.822 1.872 1.139 1.00 0.00 H new ATOM 0 HB3 ALA A 12 2.339 1.136 0.568 1.00 0.00 H new ATOM 213 N LYS A 13 3.584 -1.033 2.176 1.00 0.00 N ATOM 214 CA LYS A 13 4.363 -2.259 2.041 1.00 0.00 C ATOM 215 C LYS A 13 4.604 -2.898 3.407 1.00 0.00 C ATOM 216 O LYS A 13 4.608 -4.120 3.535 1.00 0.00 O ATOM 217 CB LYS A 13 5.680 -1.998 1.286 1.00 0.00 C ATOM 218 CG LYS A 13 6.890 -1.678 2.155 1.00 0.00 C ATOM 219 CD LYS A 13 7.246 -0.211 2.044 1.00 0.00 C ATOM 220 CE LYS A 13 8.714 0.039 2.348 1.00 0.00 C ATOM 221 NZ LYS A 13 9.081 -0.404 3.721 1.00 0.00 N ATOM 0 H LYS A 13 4.140 -0.179 2.228 1.00 0.00 H new ATOM 0 HA LYS A 13 3.789 -2.968 1.445 1.00 0.00 H new ATOM 0 HB2 LYS A 13 5.911 -2.876 0.683 1.00 0.00 H new ATOM 0 HB3 LYS A 13 5.523 -1.169 0.595 1.00 0.00 H new ATOM 0 HG2 LYS A 13 6.676 -1.929 3.194 1.00 0.00 H new ATOM 0 HG3 LYS A 13 7.739 -2.289 1.847 1.00 0.00 H new ATOM 0 HD2 LYS A 13 7.018 0.143 1.039 1.00 0.00 H new ATOM 0 HD3 LYS A 13 6.629 0.366 2.733 1.00 0.00 H new ATOM 0 HE2 LYS A 13 9.330 -0.488 1.620 1.00 0.00 H new ATOM 0 HE3 LYS A 13 8.931 1.102 2.239 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 10.062 -0.124 3.925 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 8.443 0.041 4.411 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 8.995 -1.438 3.787 1.00 0.00 H new ATOM 235 N GLU A 14 4.784 -2.063 4.429 1.00 0.00 N ATOM 236 CA GLU A 14 5.002 -2.564 5.783 1.00 0.00 C ATOM 237 C GLU A 14 3.808 -3.409 6.211 1.00 0.00 C ATOM 238 O GLU A 14 3.960 -4.556 6.644 1.00 0.00 O ATOM 239 CB GLU A 14 5.202 -1.403 6.760 1.00 0.00 C ATOM 240 CG GLU A 14 6.631 -0.887 6.813 1.00 0.00 C ATOM 241 CD GLU A 14 7.390 -1.397 8.023 1.00 0.00 C ATOM 242 OE1 GLU A 14 6.759 -1.576 9.083 1.00 0.00 O ATOM 243 OE2 GLU A 14 8.614 -1.617 7.907 1.00 0.00 O ATOM 0 H GLU A 14 4.783 -1.046 4.346 1.00 0.00 H new ATOM 0 HA GLU A 14 5.902 -3.178 5.792 1.00 0.00 H new ATOM 0 HB2 GLU A 14 4.540 -0.584 6.478 1.00 0.00 H new ATOM 0 HB3 GLU A 14 4.904 -1.724 7.758 1.00 0.00 H new ATOM 0 HG2 GLU A 14 7.156 -1.187 5.906 1.00 0.00 H new ATOM 0 HG3 GLU A 14 6.620 0.203 6.828 1.00 0.00 H new ATOM 250 N GLU A 15 2.616 -2.847 6.042 1.00 0.00 N ATOM 251 CA GLU A 15 1.391 -3.559 6.369 1.00 0.00 C ATOM 252 C GLU A 15 1.268 -4.767 5.463 1.00 0.00 C ATOM 253 O GLU A 15 0.813 -5.835 5.875 1.00 0.00 O ATOM 254 CB GLU A 15 0.174 -2.656 6.181 1.00 0.00 C ATOM 255 CG GLU A 15 -1.144 -3.344 6.500 1.00 0.00 C ATOM 256 CD GLU A 15 -1.721 -2.911 7.833 1.00 0.00 C ATOM 257 OE1 GLU A 15 -0.958 -2.379 8.666 1.00 0.00 O ATOM 258 OE2 GLU A 15 -2.937 -3.105 8.044 1.00 0.00 O ATOM 0 H GLU A 15 2.474 -1.903 5.681 1.00 0.00 H new ATOM 0 HA GLU A 15 1.430 -3.872 7.412 1.00 0.00 H new ATOM 0 HB2 GLU A 15 0.280 -1.778 6.818 1.00 0.00 H new ATOM 0 HB3 GLU A 15 0.150 -2.301 5.151 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -1.863 -3.128 5.710 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -0.993 -4.424 6.507 1.00 0.00 H new ATOM 265 N ALA A 16 1.693 -4.583 4.218 1.00 0.00 N ATOM 266 CA ALA A 16 1.653 -5.642 3.234 1.00 0.00 C ATOM 267 C ALA A 16 2.574 -6.781 3.645 1.00 0.00 C ATOM 268 O ALA A 16 2.270 -7.952 3.416 1.00 0.00 O ATOM 269 CB ALA A 16 2.039 -5.108 1.867 1.00 0.00 C ATOM 0 H ALA A 16 2.071 -3.701 3.871 1.00 0.00 H new ATOM 0 HA ALA A 16 0.635 -6.027 3.177 1.00 0.00 H new ATOM 0 HB1 ALA A 16 2.004 -5.917 1.137 1.00 0.00 H new ATOM 0 HB2 ALA A 16 1.342 -4.324 1.573 1.00 0.00 H new ATOM 0 HB3 ALA A 16 3.049 -4.699 1.908 1.00 0.00 H new ATOM 275 N ILE A 17 3.695 -6.431 4.272 1.00 0.00 N ATOM 276 CA ILE A 17 4.643 -7.434 4.733 1.00 0.00 C ATOM 277 C ILE A 17 3.939 -8.377 5.701 1.00 0.00 C ATOM 278 O ILE A 17 4.030 -9.598 5.574 1.00 0.00 O ATOM 279 CB ILE A 17 5.877 -6.782 5.411 1.00 0.00 C ATOM 280 CG1 ILE A 17 7.024 -6.657 4.404 1.00 0.00 C ATOM 281 CG2 ILE A 17 6.333 -7.577 6.630 1.00 0.00 C ATOM 282 CD1 ILE A 17 6.659 -5.870 3.163 1.00 0.00 C ATOM 0 H ILE A 17 3.965 -5.467 4.470 1.00 0.00 H new ATOM 0 HA ILE A 17 5.006 -7.994 3.871 1.00 0.00 H new ATOM 0 HB ILE A 17 5.585 -5.789 5.752 1.00 0.00 H new ATOM 0 HG12 ILE A 17 7.873 -6.178 4.891 1.00 0.00 H new ATOM 0 HG13 ILE A 17 7.347 -7.655 4.109 1.00 0.00 H new ATOM 0 HG21 ILE A 17 7.199 -7.090 7.079 1.00 0.00 H new ATOM 0 HG22 ILE A 17 5.524 -7.622 7.359 1.00 0.00 H new ATOM 0 HG23 ILE A 17 6.603 -8.588 6.325 1.00 0.00 H new ATOM 0 HD11 ILE A 17 7.520 -5.823 2.496 1.00 0.00 H new ATOM 0 HD12 ILE A 17 5.830 -6.360 2.652 1.00 0.00 H new ATOM 0 HD13 ILE A 17 6.364 -4.860 3.447 1.00 0.00 H new ATOM 294 N LYS A 18 3.210 -7.795 6.648 1.00 0.00 N ATOM 295 CA LYS A 18 2.462 -8.581 7.618 1.00 0.00 C ATOM 296 C LYS A 18 1.394 -9.407 6.906 1.00 0.00 C ATOM 297 O LYS A 18 1.070 -10.519 7.322 1.00 0.00 O ATOM 298 CB LYS A 18 1.812 -7.668 8.661 1.00 0.00 C ATOM 299 CG LYS A 18 2.783 -7.161 9.714 1.00 0.00 C ATOM 300 CD LYS A 18 2.449 -7.706 11.093 1.00 0.00 C ATOM 301 CE LYS A 18 1.113 -7.178 11.591 1.00 0.00 C ATOM 302 NZ LYS A 18 0.477 -8.106 12.567 1.00 0.00 N ATOM 0 H LYS A 18 3.122 -6.785 6.763 1.00 0.00 H new ATOM 0 HA LYS A 18 3.152 -9.254 8.128 1.00 0.00 H new ATOM 0 HB2 LYS A 18 1.360 -6.815 8.154 1.00 0.00 H new ATOM 0 HB3 LYS A 18 1.005 -8.210 9.154 1.00 0.00 H new ATOM 0 HG2 LYS A 18 3.798 -7.452 9.444 1.00 0.00 H new ATOM 0 HG3 LYS A 18 2.759 -6.072 9.737 1.00 0.00 H new ATOM 0 HD2 LYS A 18 2.421 -8.795 11.058 1.00 0.00 H new ATOM 0 HD3 LYS A 18 3.236 -7.430 11.795 1.00 0.00 H new ATOM 0 HE2 LYS A 18 1.259 -6.204 12.058 1.00 0.00 H new ATOM 0 HE3 LYS A 18 0.444 -7.028 10.744 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -0.431 -7.709 12.882 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 0.314 -9.028 12.114 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 1.104 -8.230 13.388 1.00 0.00 H new ATOM 316 N GLU A 19 0.856 -8.848 5.823 1.00 0.00 N ATOM 317 CA GLU A 19 -0.171 -9.520 5.033 1.00 0.00 C ATOM 318 C GLU A 19 0.328 -10.865 4.527 1.00 0.00 C ATOM 319 O GLU A 19 -0.323 -11.890 4.725 1.00 0.00 O ATOM 320 CB GLU A 19 -0.586 -8.635 3.852 1.00 0.00 C ATOM 321 CG GLU A 19 -1.999 -8.084 3.955 1.00 0.00 C ATOM 322 CD GLU A 19 -2.214 -7.259 5.207 1.00 0.00 C ATOM 323 OE1 GLU A 19 -2.196 -7.841 6.312 1.00 0.00 O ATOM 324 OE2 GLU A 19 -2.398 -6.029 5.084 1.00 0.00 O ATOM 0 H GLU A 19 1.117 -7.926 5.472 1.00 0.00 H new ATOM 0 HA GLU A 19 -1.037 -9.695 5.672 1.00 0.00 H new ATOM 0 HB2 GLU A 19 0.112 -7.802 3.773 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -0.499 -9.212 2.931 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -2.210 -7.470 3.079 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -2.709 -8.911 3.943 1.00 0.00 H new ATOM 331 N LEU A 20 1.486 -10.863 3.877 1.00 0.00 N ATOM 332 CA LEU A 20 2.049 -12.100 3.359 1.00 0.00 C ATOM 333 C LEU A 20 2.656 -12.920 4.489 1.00 0.00 C ATOM 334 O LEU A 20 2.654 -14.149 4.443 1.00 0.00 O ATOM 335 CB LEU A 20 3.100 -11.824 2.279 1.00 0.00 C ATOM 336 CG LEU A 20 3.077 -12.797 1.090 1.00 0.00 C ATOM 337 CD1 LEU A 20 2.647 -12.082 -0.179 1.00 0.00 C ATOM 338 CD2 LEU A 20 4.435 -13.458 0.898 1.00 0.00 C ATOM 0 H LEU A 20 2.046 -10.029 3.699 1.00 0.00 H new ATOM 0 HA LEU A 20 1.240 -12.671 2.903 1.00 0.00 H new ATOM 0 HB2 LEU A 20 2.956 -10.811 1.903 1.00 0.00 H new ATOM 0 HB3 LEU A 20 4.088 -11.857 2.738 1.00 0.00 H new ATOM 0 HG LEU A 20 2.349 -13.578 1.309 1.00 0.00 H new ATOM 0 HD11 LEU A 20 2.637 -12.788 -1.009 1.00 0.00 H new ATOM 0 HD12 LEU A 20 1.648 -11.668 -0.043 1.00 0.00 H new ATOM 0 HD13 LEU A 20 3.347 -11.275 -0.397 1.00 0.00 H new ATOM 0 HD21 LEU A 20 4.390 -14.141 0.050 1.00 0.00 H new ATOM 0 HD22 LEU A 20 5.188 -12.693 0.708 1.00 0.00 H new ATOM 0 HD23 LEU A 20 4.700 -14.013 1.798 1.00 0.00 H new ATOM 350 N VAL A 21 3.154 -12.237 5.517 1.00 0.00 N ATOM 351 CA VAL A 21 3.734 -12.919 6.665 1.00 0.00 C ATOM 352 C VAL A 21 2.669 -13.756 7.354 1.00 0.00 C ATOM 353 O VAL A 21 2.958 -14.813 7.916 1.00 0.00 O ATOM 354 CB VAL A 21 4.354 -11.925 7.674 1.00 0.00 C ATOM 355 CG1 VAL A 21 4.742 -12.630 8.967 1.00 0.00 C ATOM 356 CG2 VAL A 21 5.560 -11.231 7.062 1.00 0.00 C ATOM 0 H VAL A 21 3.167 -11.219 5.576 1.00 0.00 H new ATOM 0 HA VAL A 21 4.535 -13.562 6.301 1.00 0.00 H new ATOM 0 HB VAL A 21 3.603 -11.172 7.913 1.00 0.00 H new ATOM 0 HG11 VAL A 21 5.176 -11.908 9.659 1.00 0.00 H new ATOM 0 HG12 VAL A 21 3.856 -13.078 9.417 1.00 0.00 H new ATOM 0 HG13 VAL A 21 5.473 -13.410 8.751 1.00 0.00 H new ATOM 0 HG21 VAL A 21 5.985 -10.535 7.785 1.00 0.00 H new ATOM 0 HG22 VAL A 21 6.309 -11.975 6.791 1.00 0.00 H new ATOM 0 HG23 VAL A 21 5.252 -10.685 6.170 1.00 0.00 H new ATOM 366 N ASP A 22 1.430 -13.284 7.287 1.00 0.00 N ATOM 367 CA ASP A 22 0.319 -13.998 7.884 1.00 0.00 C ATOM 368 C ASP A 22 -0.234 -15.018 6.894 1.00 0.00 C ATOM 369 O ASP A 22 -0.573 -16.140 7.270 1.00 0.00 O ATOM 370 CB ASP A 22 -0.778 -13.024 8.325 1.00 0.00 C ATOM 371 CG ASP A 22 -0.744 -12.756 9.817 1.00 0.00 C ATOM 372 OD1 ASP A 22 0.151 -12.011 10.266 1.00 0.00 O ATOM 373 OD2 ASP A 22 -1.614 -13.292 10.535 1.00 0.00 O ATOM 0 H ASP A 22 1.174 -12.411 6.825 1.00 0.00 H new ATOM 0 HA ASP A 22 0.676 -14.524 8.769 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -0.663 -12.083 7.786 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -1.752 -13.430 8.053 1.00 0.00 H new ATOM 378 N ALA A 23 -0.306 -14.627 5.622 1.00 0.00 N ATOM 379 CA ALA A 23 -0.799 -15.524 4.580 1.00 0.00 C ATOM 380 C ALA A 23 0.240 -16.597 4.251 1.00 0.00 C ATOM 381 O ALA A 23 -0.074 -17.610 3.626 1.00 0.00 O ATOM 382 CB ALA A 23 -1.161 -14.734 3.331 1.00 0.00 C ATOM 0 H ALA A 23 -0.031 -13.702 5.291 1.00 0.00 H new ATOM 0 HA ALA A 23 -1.695 -16.021 4.951 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -1.527 -15.415 2.563 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -1.938 -14.008 3.572 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -0.278 -14.212 2.962 1.00 0.00 H new ATOM 388 N GLY A 24 1.476 -16.370 4.696 1.00 0.00 N ATOM 389 CA GLY A 24 2.556 -17.318 4.469 1.00 0.00 C ATOM 390 C GLY A 24 2.598 -17.890 3.062 1.00 0.00 C ATOM 391 O GLY A 24 2.197 -19.032 2.840 1.00 0.00 O ATOM 0 H GLY A 24 1.750 -15.536 5.216 1.00 0.00 H new ATOM 0 HA2 GLY A 24 3.506 -16.826 4.677 1.00 0.00 H new ATOM 0 HA3 GLY A 24 2.459 -18.139 5.180 1.00 0.00 H new ATOM 395 N ILE A 25 3.106 -17.106 2.110 1.00 0.00 N ATOM 396 CA ILE A 25 3.221 -17.563 0.724 1.00 0.00 C ATOM 397 C ILE A 25 4.517 -17.059 0.093 1.00 0.00 C ATOM 398 O ILE A 25 5.376 -16.505 0.778 1.00 0.00 O ATOM 399 CB ILE A 25 2.022 -17.131 -0.163 1.00 0.00 C ATOM 400 CG1 ILE A 25 0.801 -16.748 0.683 1.00 0.00 C ATOM 401 CG2 ILE A 25 1.655 -18.253 -1.126 1.00 0.00 C ATOM 402 CD1 ILE A 25 0.680 -15.262 0.940 1.00 0.00 C ATOM 0 H ILE A 25 3.443 -16.157 2.272 1.00 0.00 H new ATOM 0 HA ILE A 25 3.223 -18.652 0.769 1.00 0.00 H new ATOM 0 HB ILE A 25 2.327 -16.250 -0.728 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -0.102 -17.095 0.180 1.00 0.00 H new ATOM 0 HG13 ILE A 25 0.854 -17.270 1.639 1.00 0.00 H new ATOM 0 HG21 ILE A 25 0.813 -17.941 -1.744 1.00 0.00 H new ATOM 0 HG22 ILE A 25 2.509 -18.479 -1.764 1.00 0.00 H new ATOM 0 HG23 ILE A 25 1.380 -19.143 -0.560 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -0.206 -15.068 1.544 1.00 0.00 H new ATOM 0 HD12 ILE A 25 1.565 -14.911 1.471 1.00 0.00 H new ATOM 0 HD13 ILE A 25 0.594 -14.734 -0.010 1.00 0.00 H new ATOM 414 N ALA A 26 4.654 -17.266 -1.215 1.00 0.00 N ATOM 415 CA ALA A 26 5.844 -16.848 -1.947 1.00 0.00 C ATOM 416 C ALA A 26 6.276 -15.440 -1.561 1.00 0.00 C ATOM 417 O ALA A 26 5.752 -14.454 -2.079 1.00 0.00 O ATOM 418 CB ALA A 26 5.603 -16.926 -3.446 1.00 0.00 C ATOM 0 H ALA A 26 3.949 -17.724 -1.792 1.00 0.00 H new ATOM 0 HA ALA A 26 6.649 -17.532 -1.678 1.00 0.00 H new ATOM 0 HB1 ALA A 26 6.502 -16.610 -3.976 1.00 0.00 H new ATOM 0 HB2 ALA A 26 5.360 -17.952 -3.723 1.00 0.00 H new ATOM 0 HB3 ALA A 26 4.774 -16.272 -3.716 1.00 0.00 H new ATOM 424 N GLU A 27 7.247 -15.357 -0.657 1.00 0.00 N ATOM 425 CA GLU A 27 7.773 -14.071 -0.206 1.00 0.00 C ATOM 426 C GLU A 27 8.038 -13.137 -1.389 1.00 0.00 C ATOM 427 O GLU A 27 8.029 -11.915 -1.244 1.00 0.00 O ATOM 428 CB GLU A 27 9.058 -14.273 0.601 1.00 0.00 C ATOM 429 CG GLU A 27 10.088 -15.140 -0.104 1.00 0.00 C ATOM 430 CD GLU A 27 11.392 -15.238 0.664 1.00 0.00 C ATOM 431 OE1 GLU A 27 11.822 -14.214 1.238 1.00 0.00 O ATOM 432 OE2 GLU A 27 11.981 -16.338 0.694 1.00 0.00 O ATOM 0 H GLU A 27 7.687 -16.167 -0.221 1.00 0.00 H new ATOM 0 HA GLU A 27 7.021 -13.608 0.433 1.00 0.00 H new ATOM 0 HB2 GLU A 27 9.500 -13.300 0.815 1.00 0.00 H new ATOM 0 HB3 GLU A 27 8.808 -14.727 1.560 1.00 0.00 H new ATOM 0 HG2 GLU A 27 9.679 -16.140 -0.247 1.00 0.00 H new ATOM 0 HG3 GLU A 27 10.284 -14.731 -1.095 1.00 0.00 H new ATOM 439 N LYS A 28 8.269 -13.732 -2.560 1.00 0.00 N ATOM 440 CA LYS A 28 8.528 -12.967 -3.789 1.00 0.00 C ATOM 441 C LYS A 28 7.599 -11.757 -3.881 1.00 0.00 C ATOM 442 O LYS A 28 8.031 -10.631 -4.157 1.00 0.00 O ATOM 443 CB LYS A 28 8.321 -13.853 -5.030 1.00 0.00 C ATOM 444 CG LYS A 28 9.604 -14.437 -5.614 1.00 0.00 C ATOM 445 CD LYS A 28 10.502 -15.024 -4.535 1.00 0.00 C ATOM 446 CE LYS A 28 11.826 -14.279 -4.444 1.00 0.00 C ATOM 447 NZ LYS A 28 12.914 -14.990 -5.172 1.00 0.00 N ATOM 0 H LYS A 28 8.283 -14.744 -2.687 1.00 0.00 H new ATOM 0 HA LYS A 28 9.562 -12.624 -3.754 1.00 0.00 H new ATOM 0 HB2 LYS A 28 7.651 -14.672 -4.768 1.00 0.00 H new ATOM 0 HB3 LYS A 28 7.821 -13.266 -5.800 1.00 0.00 H new ATOM 0 HG2 LYS A 28 9.353 -15.212 -6.339 1.00 0.00 H new ATOM 0 HG3 LYS A 28 10.145 -13.659 -6.153 1.00 0.00 H new ATOM 0 HD2 LYS A 28 9.992 -14.980 -3.573 1.00 0.00 H new ATOM 0 HD3 LYS A 28 10.689 -16.076 -4.749 1.00 0.00 H new ATOM 0 HE2 LYS A 28 11.708 -13.277 -4.856 1.00 0.00 H new ATOM 0 HE3 LYS A 28 12.106 -14.162 -3.397 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 13.799 -14.451 -5.086 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 13.044 -15.937 -4.763 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 12.659 -15.079 -6.176 1.00 0.00 H new ATOM 461 N TYR A 29 6.314 -12.001 -3.643 1.00 0.00 N ATOM 462 CA TYR A 29 5.319 -10.944 -3.694 1.00 0.00 C ATOM 463 C TYR A 29 5.656 -9.849 -2.685 1.00 0.00 C ATOM 464 O TYR A 29 5.410 -8.663 -2.921 1.00 0.00 O ATOM 465 CB TYR A 29 3.926 -11.513 -3.442 1.00 0.00 C ATOM 466 CG TYR A 29 3.546 -12.613 -4.407 1.00 0.00 C ATOM 467 CD1 TYR A 29 3.337 -12.340 -5.754 1.00 0.00 C ATOM 468 CD2 TYR A 29 3.397 -13.926 -3.974 1.00 0.00 C ATOM 469 CE1 TYR A 29 2.992 -13.343 -6.640 1.00 0.00 C ATOM 470 CE2 TYR A 29 3.052 -14.932 -4.854 1.00 0.00 C ATOM 471 CZ TYR A 29 2.850 -14.636 -6.186 1.00 0.00 C ATOM 472 OH TYR A 29 2.505 -15.637 -7.066 1.00 0.00 O ATOM 0 H TYR A 29 5.941 -12.922 -3.413 1.00 0.00 H new ATOM 0 HA TYR A 29 5.327 -10.501 -4.690 1.00 0.00 H new ATOM 0 HB2 TYR A 29 3.878 -11.899 -2.424 1.00 0.00 H new ATOM 0 HB3 TYR A 29 3.194 -10.708 -3.513 1.00 0.00 H new ATOM 0 HD1 TYR A 29 3.446 -11.328 -6.114 1.00 0.00 H new ATOM 0 HD2 TYR A 29 3.554 -14.163 -2.932 1.00 0.00 H new ATOM 0 HE1 TYR A 29 2.834 -13.114 -7.684 1.00 0.00 H new ATOM 0 HE2 TYR A 29 2.941 -15.947 -4.501 1.00 0.00 H new ATOM 0 HH TYR A 29 2.447 -16.489 -6.586 1.00 0.00 H new ATOM 482 N ILE A 30 6.258 -10.251 -1.572 1.00 0.00 N ATOM 483 CA ILE A 30 6.668 -9.296 -0.556 1.00 0.00 C ATOM 484 C ILE A 30 7.699 -8.344 -1.142 1.00 0.00 C ATOM 485 O ILE A 30 7.834 -7.209 -0.697 1.00 0.00 O ATOM 486 CB ILE A 30 7.276 -9.982 0.683 1.00 0.00 C ATOM 487 CG1 ILE A 30 6.354 -11.091 1.190 1.00 0.00 C ATOM 488 CG2 ILE A 30 7.537 -8.959 1.780 1.00 0.00 C ATOM 489 CD1 ILE A 30 6.863 -11.772 2.443 1.00 0.00 C ATOM 0 H ILE A 30 6.471 -11.224 -1.353 1.00 0.00 H new ATOM 0 HA ILE A 30 5.775 -8.758 -0.239 1.00 0.00 H new ATOM 0 HB ILE A 30 8.227 -10.433 0.397 1.00 0.00 H new ATOM 0 HG12 ILE A 30 5.368 -10.671 1.389 1.00 0.00 H new ATOM 0 HG13 ILE A 30 6.230 -11.837 0.405 1.00 0.00 H new ATOM 0 HG21 ILE A 30 7.966 -9.458 2.649 1.00 0.00 H new ATOM 0 HG22 ILE A 30 8.233 -8.204 1.415 1.00 0.00 H new ATOM 0 HG23 ILE A 30 6.599 -8.482 2.063 1.00 0.00 H new ATOM 0 HD11 ILE A 30 6.160 -12.548 2.747 1.00 0.00 H new ATOM 0 HD12 ILE A 30 7.836 -12.222 2.243 1.00 0.00 H new ATOM 0 HD13 ILE A 30 6.960 -11.037 3.242 1.00 0.00 H new ATOM 501 N LYS A 31 8.426 -8.816 -2.153 1.00 0.00 N ATOM 502 CA LYS A 31 9.440 -7.997 -2.802 1.00 0.00 C ATOM 503 C LYS A 31 8.790 -6.944 -3.693 1.00 0.00 C ATOM 504 O LYS A 31 9.281 -5.821 -3.787 1.00 0.00 O ATOM 505 CB LYS A 31 10.405 -8.855 -3.623 1.00 0.00 C ATOM 506 CG LYS A 31 11.478 -8.044 -4.337 1.00 0.00 C ATOM 507 CD LYS A 31 11.829 -8.651 -5.686 1.00 0.00 C ATOM 508 CE LYS A 31 12.585 -7.664 -6.561 1.00 0.00 C ATOM 509 NZ LYS A 31 11.694 -7.010 -7.562 1.00 0.00 N ATOM 0 H LYS A 31 8.331 -9.756 -2.537 1.00 0.00 H new ATOM 0 HA LYS A 31 10.010 -7.496 -2.020 1.00 0.00 H new ATOM 0 HB2 LYS A 31 10.885 -9.579 -2.965 1.00 0.00 H new ATOM 0 HB3 LYS A 31 9.837 -9.422 -4.361 1.00 0.00 H new ATOM 0 HG2 LYS A 31 11.130 -7.021 -4.477 1.00 0.00 H new ATOM 0 HG3 LYS A 31 12.372 -7.994 -3.715 1.00 0.00 H new ATOM 0 HD2 LYS A 31 12.434 -9.545 -5.537 1.00 0.00 H new ATOM 0 HD3 LYS A 31 10.917 -8.964 -6.194 1.00 0.00 H new ATOM 0 HE2 LYS A 31 13.046 -6.902 -5.933 1.00 0.00 H new ATOM 0 HE3 LYS A 31 13.393 -8.182 -7.078 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 12.248 -6.345 -8.138 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 11.273 -7.735 -8.178 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 10.938 -6.494 -7.069 1.00 0.00 H new ATOM 523 N LEU A 32 7.677 -7.298 -4.342 1.00 0.00 N ATOM 524 CA LEU A 32 6.989 -6.335 -5.205 1.00 0.00 C ATOM 525 C LEU A 32 6.526 -5.143 -4.381 1.00 0.00 C ATOM 526 O LEU A 32 6.514 -4.007 -4.857 1.00 0.00 O ATOM 527 CB LEU A 32 5.787 -6.946 -5.946 1.00 0.00 C ATOM 528 CG LEU A 32 5.681 -8.467 -5.911 1.00 0.00 C ATOM 529 CD1 LEU A 32 4.390 -8.932 -6.570 1.00 0.00 C ATOM 530 CD2 LEU A 32 6.890 -9.105 -6.583 1.00 0.00 C ATOM 0 H LEU A 32 7.242 -8.219 -4.289 1.00 0.00 H new ATOM 0 HA LEU A 32 7.707 -6.019 -5.962 1.00 0.00 H new ATOM 0 HB2 LEU A 32 4.874 -6.528 -5.522 1.00 0.00 H new ATOM 0 HB3 LEU A 32 5.829 -6.629 -6.988 1.00 0.00 H new ATOM 0 HG LEU A 32 5.663 -8.784 -4.868 1.00 0.00 H new ATOM 0 HD11 LEU A 32 4.335 -10.020 -6.534 1.00 0.00 H new ATOM 0 HD12 LEU A 32 3.537 -8.508 -6.040 1.00 0.00 H new ATOM 0 HD13 LEU A 32 4.372 -8.602 -7.609 1.00 0.00 H new ATOM 0 HD21 LEU A 32 6.795 -10.190 -6.548 1.00 0.00 H new ATOM 0 HD22 LEU A 32 6.943 -8.779 -7.622 1.00 0.00 H new ATOM 0 HD23 LEU A 32 7.798 -8.803 -6.061 1.00 0.00 H new ATOM 542 N ILE A 33 6.156 -5.413 -3.134 1.00 0.00 N ATOM 543 CA ILE A 33 5.702 -4.364 -2.227 1.00 0.00 C ATOM 544 C ILE A 33 6.861 -3.805 -1.414 1.00 0.00 C ATOM 545 O ILE A 33 6.993 -2.592 -1.251 1.00 0.00 O ATOM 546 CB ILE A 33 4.620 -4.865 -1.250 1.00 0.00 C ATOM 547 CG1 ILE A 33 4.887 -6.313 -0.851 1.00 0.00 C ATOM 548 CG2 ILE A 33 3.235 -4.721 -1.860 1.00 0.00 C ATOM 549 CD1 ILE A 33 3.960 -6.808 0.220 1.00 0.00 C ATOM 0 H ILE A 33 6.161 -6.349 -2.728 1.00 0.00 H new ATOM 0 HA ILE A 33 5.275 -3.584 -2.857 1.00 0.00 H new ATOM 0 HB ILE A 33 4.660 -4.250 -0.351 1.00 0.00 H new ATOM 0 HG12 ILE A 33 4.790 -6.950 -1.730 1.00 0.00 H new ATOM 0 HG13 ILE A 33 5.916 -6.404 -0.503 1.00 0.00 H new ATOM 0 HG21 ILE A 33 2.487 -5.081 -1.153 1.00 0.00 H new ATOM 0 HG22 ILE A 33 3.045 -3.672 -2.087 1.00 0.00 H new ATOM 0 HG23 ILE A 33 3.179 -5.307 -2.777 1.00 0.00 H new ATOM 0 HD11 ILE A 33 4.201 -7.844 0.460 1.00 0.00 H new ATOM 0 HD12 ILE A 33 4.074 -6.193 1.113 1.00 0.00 H new ATOM 0 HD13 ILE A 33 2.931 -6.747 -0.133 1.00 0.00 H new ATOM 561 N ALA A 34 7.696 -4.701 -0.898 1.00 0.00 N ATOM 562 CA ALA A 34 8.841 -4.303 -0.094 1.00 0.00 C ATOM 563 C ALA A 34 9.798 -3.433 -0.897 1.00 0.00 C ATOM 564 O ALA A 34 10.474 -2.563 -0.346 1.00 0.00 O ATOM 565 CB ALA A 34 9.569 -5.525 0.445 1.00 0.00 C ATOM 0 H ALA A 34 7.599 -5.709 -1.024 1.00 0.00 H new ATOM 0 HA ALA A 34 8.470 -3.717 0.747 1.00 0.00 H new ATOM 0 HB1 ALA A 34 10.422 -5.206 1.044 1.00 0.00 H new ATOM 0 HB2 ALA A 34 8.889 -6.109 1.065 1.00 0.00 H new ATOM 0 HB3 ALA A 34 9.918 -6.137 -0.387 1.00 0.00 H new ATOM 571 N ASN A 35 9.856 -3.673 -2.203 1.00 0.00 N ATOM 572 CA ASN A 35 10.735 -2.911 -3.080 1.00 0.00 C ATOM 573 C ASN A 35 10.103 -1.573 -3.466 1.00 0.00 C ATOM 574 O ASN A 35 10.723 -0.759 -4.152 1.00 0.00 O ATOM 575 CB ASN A 35 11.072 -3.734 -4.329 1.00 0.00 C ATOM 576 CG ASN A 35 11.864 -2.945 -5.354 1.00 0.00 C ATOM 577 OD1 ASN A 35 12.746 -2.160 -5.003 1.00 0.00 O ATOM 578 ND2 ASN A 35 11.556 -3.150 -6.629 1.00 0.00 N ATOM 0 H ASN A 35 9.305 -4.389 -2.676 1.00 0.00 H new ATOM 0 HA ASN A 35 11.658 -2.697 -2.541 1.00 0.00 H new ATOM 0 HB2 ASN A 35 11.642 -4.615 -4.035 1.00 0.00 H new ATOM 0 HB3 ASN A 35 10.148 -4.089 -4.785 1.00 0.00 H new ATOM 0 HD21 ASN A 35 12.057 -2.648 -7.362 1.00 0.00 H new ATOM 0 HD22 ASN A 35 10.818 -3.810 -6.876 1.00 0.00 H new ATOM 585 N ALA A 36 8.868 -1.344 -3.014 1.00 0.00 N ATOM 586 CA ALA A 36 8.160 -0.099 -3.304 1.00 0.00 C ATOM 587 C ALA A 36 8.201 0.228 -4.804 1.00 0.00 C ATOM 588 O ALA A 36 7.908 -0.633 -5.634 1.00 0.00 O ATOM 589 CB ALA A 36 8.750 1.033 -2.472 1.00 0.00 C ATOM 0 H ALA A 36 8.339 -2.006 -2.446 1.00 0.00 H new ATOM 0 HA ALA A 36 7.111 -0.220 -3.033 1.00 0.00 H new ATOM 0 HB1 ALA A 36 8.220 1.960 -2.691 1.00 0.00 H new ATOM 0 HB2 ALA A 36 8.647 0.798 -1.413 1.00 0.00 H new ATOM 0 HB3 ALA A 36 9.805 1.152 -2.717 1.00 0.00 H new ATOM 595 N LYS A 37 8.564 1.470 -5.151 1.00 0.00 N ATOM 596 CA LYS A 37 8.640 1.895 -6.551 1.00 0.00 C ATOM 597 C LYS A 37 7.252 2.151 -7.149 1.00 0.00 C ATOM 598 O LYS A 37 7.138 2.620 -8.283 1.00 0.00 O ATOM 599 CB LYS A 37 9.396 0.861 -7.396 1.00 0.00 C ATOM 600 CG LYS A 37 10.705 1.383 -7.966 1.00 0.00 C ATOM 601 CD LYS A 37 10.513 1.978 -9.351 1.00 0.00 C ATOM 602 CE LYS A 37 10.824 0.963 -10.440 1.00 0.00 C ATOM 603 NZ LYS A 37 12.254 1.007 -10.848 1.00 0.00 N ATOM 0 H LYS A 37 8.809 2.197 -4.479 1.00 0.00 H new ATOM 0 HA LYS A 37 9.189 2.836 -6.568 1.00 0.00 H new ATOM 0 HB2 LYS A 37 9.600 -0.017 -6.784 1.00 0.00 H new ATOM 0 HB3 LYS A 37 8.756 0.536 -8.216 1.00 0.00 H new ATOM 0 HG2 LYS A 37 11.118 2.139 -7.298 1.00 0.00 H new ATOM 0 HG3 LYS A 37 11.431 0.571 -8.015 1.00 0.00 H new ATOM 0 HD2 LYS A 37 9.486 2.327 -9.459 1.00 0.00 H new ATOM 0 HD3 LYS A 37 11.159 2.848 -9.467 1.00 0.00 H new ATOM 0 HE2 LYS A 37 10.579 -0.038 -10.084 1.00 0.00 H new ATOM 0 HE3 LYS A 37 10.193 1.156 -11.307 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 12.425 0.300 -11.592 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 12.482 1.954 -11.211 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 12.856 0.797 -10.026 1.00 0.00 H new ATOM 617 N THR A 38 6.201 1.851 -6.389 1.00 0.00 N ATOM 618 CA THR A 38 4.838 2.060 -6.854 1.00 0.00 C ATOM 619 C THR A 38 3.878 2.116 -5.670 1.00 0.00 C ATOM 620 O THR A 38 3.101 1.190 -5.450 1.00 0.00 O ATOM 621 CB THR A 38 4.424 0.943 -7.815 1.00 0.00 C ATOM 622 OG1 THR A 38 5.134 -0.250 -7.532 1.00 0.00 O ATOM 623 CG2 THR A 38 4.662 1.285 -9.270 1.00 0.00 C ATOM 0 H THR A 38 6.271 1.462 -5.449 1.00 0.00 H new ATOM 0 HA THR A 38 4.796 3.011 -7.386 1.00 0.00 H new ATOM 0 HB THR A 38 3.353 0.812 -7.661 1.00 0.00 H new ATOM 0 HG1 THR A 38 4.855 -0.953 -8.155 1.00 0.00 H new ATOM 0 HG21 THR A 38 4.347 0.450 -9.896 1.00 0.00 H new ATOM 0 HG22 THR A 38 4.088 2.173 -9.534 1.00 0.00 H new ATOM 0 HG23 THR A 38 5.723 1.478 -9.430 1.00 0.00 H new ATOM 631 N VAL A 39 3.949 3.206 -4.907 1.00 0.00 N ATOM 632 CA VAL A 39 3.091 3.389 -3.729 1.00 0.00 C ATOM 633 C VAL A 39 1.671 2.872 -3.971 1.00 0.00 C ATOM 634 O VAL A 39 1.145 2.092 -3.173 1.00 0.00 O ATOM 635 CB VAL A 39 3.031 4.870 -3.298 1.00 0.00 C ATOM 636 CG1 VAL A 39 2.428 5.729 -4.399 1.00 0.00 C ATOM 637 CG2 VAL A 39 2.247 5.019 -2.002 1.00 0.00 C ATOM 0 H VAL A 39 4.592 3.979 -5.081 1.00 0.00 H new ATOM 0 HA VAL A 39 3.541 2.804 -2.927 1.00 0.00 H new ATOM 0 HB VAL A 39 4.049 5.216 -3.121 1.00 0.00 H new ATOM 0 HG11 VAL A 39 2.396 6.769 -4.073 1.00 0.00 H new ATOM 0 HG12 VAL A 39 3.039 5.650 -5.298 1.00 0.00 H new ATOM 0 HG13 VAL A 39 1.417 5.385 -4.616 1.00 0.00 H new ATOM 0 HG21 VAL A 39 2.216 6.070 -1.714 1.00 0.00 H new ATOM 0 HG22 VAL A 39 1.231 4.652 -2.147 1.00 0.00 H new ATOM 0 HG23 VAL A 39 2.732 4.442 -1.215 1.00 0.00 H new ATOM 647 N GLU A 40 1.057 3.293 -5.075 1.00 0.00 N ATOM 648 CA GLU A 40 -0.291 2.846 -5.402 1.00 0.00 C ATOM 649 C GLU A 40 -0.309 1.333 -5.576 1.00 0.00 C ATOM 650 O GLU A 40 -1.204 0.651 -5.077 1.00 0.00 O ATOM 651 CB GLU A 40 -0.805 3.543 -6.667 1.00 0.00 C ATOM 652 CG GLU A 40 -1.879 4.574 -6.387 1.00 0.00 C ATOM 653 CD GLU A 40 -3.043 4.018 -5.597 1.00 0.00 C ATOM 654 OE1 GLU A 40 -3.216 2.780 -5.593 1.00 0.00 O ATOM 655 OE2 GLU A 40 -3.783 4.808 -4.979 1.00 0.00 O ATOM 0 H GLU A 40 1.468 3.937 -5.751 1.00 0.00 H new ATOM 0 HA GLU A 40 -0.955 3.113 -4.580 1.00 0.00 H new ATOM 0 HB2 GLU A 40 0.031 4.027 -7.172 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -1.200 2.793 -7.352 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -1.440 5.407 -5.838 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -2.247 4.973 -7.332 1.00 0.00 H new ATOM 662 N GLY A 41 0.700 0.810 -6.269 1.00 0.00 N ATOM 663 CA GLY A 41 0.789 -0.622 -6.470 1.00 0.00 C ATOM 664 C GLY A 41 1.049 -1.360 -5.172 1.00 0.00 C ATOM 665 O GLY A 41 0.397 -2.357 -4.883 1.00 0.00 O ATOM 0 H GLY A 41 1.453 1.352 -6.692 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -0.138 -0.984 -6.914 1.00 0.00 H new ATOM 0 HA3 GLY A 41 1.588 -0.840 -7.178 1.00 0.00 H new ATOM 669 N VAL A 42 1.994 -0.857 -4.377 1.00 0.00 N ATOM 670 CA VAL A 42 2.321 -1.470 -3.092 1.00 0.00 C ATOM 671 C VAL A 42 1.047 -1.799 -2.322 1.00 0.00 C ATOM 672 O VAL A 42 0.936 -2.850 -1.693 1.00 0.00 O ATOM 673 CB VAL A 42 3.205 -0.537 -2.243 1.00 0.00 C ATOM 674 CG1 VAL A 42 3.749 -1.272 -1.028 1.00 0.00 C ATOM 675 CG2 VAL A 42 4.343 0.026 -3.082 1.00 0.00 C ATOM 0 H VAL A 42 2.545 -0.028 -4.601 1.00 0.00 H new ATOM 0 HA VAL A 42 2.872 -2.389 -3.292 1.00 0.00 H new ATOM 0 HB VAL A 42 2.591 0.293 -1.893 1.00 0.00 H new ATOM 0 HG11 VAL A 42 4.371 -0.595 -0.442 1.00 0.00 H new ATOM 0 HG12 VAL A 42 2.920 -1.626 -0.415 1.00 0.00 H new ATOM 0 HG13 VAL A 42 4.347 -2.123 -1.355 1.00 0.00 H new ATOM 0 HG21 VAL A 42 4.958 0.683 -2.467 1.00 0.00 H new ATOM 0 HG22 VAL A 42 4.954 -0.793 -3.462 1.00 0.00 H new ATOM 0 HG23 VAL A 42 3.933 0.591 -3.919 1.00 0.00 H new ATOM 685 N TRP A 43 0.075 -0.896 -2.403 1.00 0.00 N ATOM 686 CA TRP A 43 -1.203 -1.092 -1.735 1.00 0.00 C ATOM 687 C TRP A 43 -2.081 -2.059 -2.528 1.00 0.00 C ATOM 688 O TRP A 43 -2.871 -2.808 -1.951 1.00 0.00 O ATOM 689 CB TRP A 43 -1.926 0.245 -1.555 1.00 0.00 C ATOM 690 CG TRP A 43 -3.179 0.136 -0.739 1.00 0.00 C ATOM 691 CD1 TRP A 43 -4.427 -0.181 -1.192 1.00 0.00 C ATOM 692 CD2 TRP A 43 -3.303 0.343 0.672 1.00 0.00 C ATOM 693 NE1 TRP A 43 -5.320 -0.184 -0.149 1.00 0.00 N ATOM 694 CE2 TRP A 43 -4.654 0.135 1.007 1.00 0.00 C ATOM 695 CE3 TRP A 43 -2.404 0.683 1.687 1.00 0.00 C ATOM 696 CZ2 TRP A 43 -5.127 0.255 2.311 1.00 0.00 C ATOM 697 CZ3 TRP A 43 -2.873 0.803 2.981 1.00 0.00 C ATOM 698 CH2 TRP A 43 -4.224 0.590 3.284 1.00 0.00 C ATOM 0 H TRP A 43 0.150 -0.023 -2.925 1.00 0.00 H new ATOM 0 HA TRP A 43 -1.010 -1.521 -0.752 1.00 0.00 H new ATOM 0 HB2 TRP A 43 -1.250 0.954 -1.077 1.00 0.00 H new ATOM 0 HB3 TRP A 43 -2.173 0.651 -2.536 1.00 0.00 H new ATOM 0 HD1 TRP A 43 -4.676 -0.398 -2.220 1.00 0.00 H new ATOM 0 HE1 TRP A 43 -6.316 -0.390 -0.222 1.00 0.00 H new ATOM 0 HE3 TRP A 43 -1.361 0.849 1.463 1.00 0.00 H new ATOM 0 HZ2 TRP A 43 -6.168 0.090 2.546 1.00 0.00 H new ATOM 0 HZ3 TRP A 43 -2.186 1.065 3.772 1.00 0.00 H new ATOM 0 HH2 TRP A 43 -4.560 0.692 4.305 1.00 0.00 H new ATOM 709 N THR A 44 -1.935 -2.042 -3.852 1.00 0.00 N ATOM 710 CA THR A 44 -2.719 -2.924 -4.713 1.00 0.00 C ATOM 711 C THR A 44 -2.160 -4.343 -4.695 1.00 0.00 C ATOM 712 O THR A 44 -2.891 -5.306 -4.467 1.00 0.00 O ATOM 713 CB THR A 44 -2.740 -2.391 -6.147 1.00 0.00 C ATOM 714 OG1 THR A 44 -2.743 -0.975 -6.155 1.00 0.00 O ATOM 715 CG2 THR A 44 -3.943 -2.856 -6.940 1.00 0.00 C ATOM 0 H THR A 44 -1.286 -1.432 -4.348 1.00 0.00 H new ATOM 0 HA THR A 44 -3.738 -2.949 -4.328 1.00 0.00 H new ATOM 0 HB THR A 44 -1.839 -2.787 -6.616 1.00 0.00 H new ATOM 0 HG1 THR A 44 -1.867 -0.644 -5.867 1.00 0.00 H new ATOM 0 HG21 THR A 44 -3.897 -2.443 -7.947 1.00 0.00 H new ATOM 0 HG22 THR A 44 -3.944 -3.945 -6.994 1.00 0.00 H new ATOM 0 HG23 THR A 44 -4.855 -2.516 -6.450 1.00 0.00 H new ATOM 723 N LEU A 45 -0.859 -4.459 -4.926 1.00 0.00 N ATOM 724 CA LEU A 45 -0.190 -5.753 -4.929 1.00 0.00 C ATOM 725 C LEU A 45 -0.407 -6.462 -3.603 1.00 0.00 C ATOM 726 O LEU A 45 -0.522 -7.681 -3.553 1.00 0.00 O ATOM 727 CB LEU A 45 1.309 -5.579 -5.183 1.00 0.00 C ATOM 728 CG LEU A 45 1.668 -4.559 -6.266 1.00 0.00 C ATOM 729 CD1 LEU A 45 2.941 -3.811 -5.897 1.00 0.00 C ATOM 730 CD2 LEU A 45 1.813 -5.240 -7.618 1.00 0.00 C ATOM 0 H LEU A 45 -0.243 -3.668 -5.115 1.00 0.00 H new ATOM 0 HA LEU A 45 -0.616 -6.358 -5.730 1.00 0.00 H new ATOM 0 HB2 LEU A 45 1.788 -5.280 -4.251 1.00 0.00 H new ATOM 0 HB3 LEU A 45 1.729 -6.545 -5.462 1.00 0.00 H new ATOM 0 HG LEU A 45 0.857 -3.834 -6.337 1.00 0.00 H new ATOM 0 HD11 LEU A 45 3.179 -3.091 -6.679 1.00 0.00 H new ATOM 0 HD12 LEU A 45 2.794 -3.286 -4.953 1.00 0.00 H new ATOM 0 HD13 LEU A 45 3.763 -4.520 -5.794 1.00 0.00 H new ATOM 0 HD21 LEU A 45 2.068 -4.497 -8.374 1.00 0.00 H new ATOM 0 HD22 LEU A 45 2.602 -5.990 -7.565 1.00 0.00 H new ATOM 0 HD23 LEU A 45 0.872 -5.722 -7.886 1.00 0.00 H new ATOM 741 N LYS A 46 -0.463 -5.676 -2.533 1.00 0.00 N ATOM 742 CA LYS A 46 -0.669 -6.213 -1.195 1.00 0.00 C ATOM 743 C LYS A 46 -2.072 -6.800 -1.061 1.00 0.00 C ATOM 744 O LYS A 46 -2.240 -7.978 -0.750 1.00 0.00 O ATOM 745 CB LYS A 46 -0.460 -5.103 -0.159 1.00 0.00 C ATOM 746 CG LYS A 46 -1.035 -5.414 1.218 1.00 0.00 C ATOM 747 CD LYS A 46 -0.989 -4.198 2.130 1.00 0.00 C ATOM 748 CE LYS A 46 -2.373 -3.602 2.334 1.00 0.00 C ATOM 749 NZ LYS A 46 -3.299 -4.562 2.997 1.00 0.00 N ATOM 0 H LYS A 46 -0.368 -4.661 -2.568 1.00 0.00 H new ATOM 0 HA LYS A 46 0.053 -7.011 -1.020 1.00 0.00 H new ATOM 0 HB2 LYS A 46 0.608 -4.912 -0.059 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -0.915 -4.185 -0.531 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -2.066 -5.754 1.115 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -0.474 -6.231 1.671 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -0.568 -4.481 3.095 1.00 0.00 H new ATOM 0 HD3 LYS A 46 -0.327 -3.445 1.702 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -2.294 -2.698 2.938 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -2.786 -3.306 1.370 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -3.944 -4.044 3.627 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -3.852 -5.066 2.275 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -2.749 -5.248 3.553 1.00 0.00 H new ATOM 763 N ASP A 47 -3.079 -5.967 -1.293 1.00 0.00 N ATOM 764 CA ASP A 47 -4.463 -6.413 -1.194 1.00 0.00 C ATOM 765 C ASP A 47 -4.745 -7.501 -2.225 1.00 0.00 C ATOM 766 O ASP A 47 -5.610 -8.355 -2.024 1.00 0.00 O ATOM 767 CB ASP A 47 -5.426 -5.236 -1.384 1.00 0.00 C ATOM 768 CG ASP A 47 -5.284 -4.572 -2.739 1.00 0.00 C ATOM 769 OD1 ASP A 47 -5.271 -5.291 -3.758 1.00 0.00 O ATOM 770 OD2 ASP A 47 -5.191 -3.327 -2.779 1.00 0.00 O ATOM 0 H ASP A 47 -2.965 -4.986 -1.549 1.00 0.00 H new ATOM 0 HA ASP A 47 -4.620 -6.827 -0.198 1.00 0.00 H new ATOM 0 HB2 ASP A 47 -6.451 -5.588 -1.263 1.00 0.00 H new ATOM 0 HB3 ASP A 47 -5.248 -4.497 -0.602 1.00 0.00 H new ATOM 775 N GLU A 48 -4.001 -7.468 -3.328 1.00 0.00 N ATOM 776 CA GLU A 48 -4.164 -8.453 -4.386 1.00 0.00 C ATOM 777 C GLU A 48 -3.450 -9.752 -4.029 1.00 0.00 C ATOM 778 O GLU A 48 -4.042 -10.832 -4.091 1.00 0.00 O ATOM 779 CB GLU A 48 -3.630 -7.904 -5.710 1.00 0.00 C ATOM 780 CG GLU A 48 -4.270 -8.539 -6.934 1.00 0.00 C ATOM 781 CD GLU A 48 -3.251 -8.976 -7.967 1.00 0.00 C ATOM 782 OE1 GLU A 48 -2.646 -10.055 -7.786 1.00 0.00 O ATOM 783 OE2 GLU A 48 -3.056 -8.241 -8.959 1.00 0.00 O ATOM 0 H GLU A 48 -3.281 -6.769 -3.509 1.00 0.00 H new ATOM 0 HA GLU A 48 -5.228 -8.664 -4.496 1.00 0.00 H new ATOM 0 HB2 GLU A 48 -3.796 -6.827 -5.741 1.00 0.00 H new ATOM 0 HB3 GLU A 48 -2.552 -8.061 -5.751 1.00 0.00 H new ATOM 0 HG2 GLU A 48 -4.860 -9.402 -6.624 1.00 0.00 H new ATOM 0 HG3 GLU A 48 -4.960 -7.828 -7.388 1.00 0.00 H new ATOM 790 N ILE A 49 -2.176 -9.649 -3.654 1.00 0.00 N ATOM 791 CA ILE A 49 -1.408 -10.833 -3.293 1.00 0.00 C ATOM 792 C ILE A 49 -2.078 -11.589 -2.155 1.00 0.00 C ATOM 793 O ILE A 49 -1.882 -12.790 -2.005 1.00 0.00 O ATOM 794 CB ILE A 49 0.056 -10.519 -2.910 1.00 0.00 C ATOM 795 CG1 ILE A 49 0.788 -11.816 -2.559 1.00 0.00 C ATOM 796 CG2 ILE A 49 0.135 -9.542 -1.750 1.00 0.00 C ATOM 797 CD1 ILE A 49 0.617 -12.914 -3.589 1.00 0.00 C ATOM 0 H ILE A 49 -1.662 -8.770 -3.593 1.00 0.00 H new ATOM 0 HA ILE A 49 -1.384 -11.454 -4.188 1.00 0.00 H new ATOM 0 HB ILE A 49 0.536 -10.050 -3.769 1.00 0.00 H new ATOM 0 HG12 ILE A 49 1.851 -11.602 -2.443 1.00 0.00 H new ATOM 0 HG13 ILE A 49 0.428 -12.176 -1.595 1.00 0.00 H new ATOM 0 HG21 ILE A 49 1.180 -9.346 -1.510 1.00 0.00 H new ATOM 0 HG22 ILE A 49 -0.355 -8.608 -2.027 1.00 0.00 H new ATOM 0 HG23 ILE A 49 -0.363 -9.969 -0.880 1.00 0.00 H new ATOM 0 HD11 ILE A 49 1.165 -13.801 -3.270 1.00 0.00 H new ATOM 0 HD12 ILE A 49 -0.441 -13.157 -3.689 1.00 0.00 H new ATOM 0 HD13 ILE A 49 1.004 -12.575 -4.550 1.00 0.00 H new ATOM 809 N LEU A 50 -2.880 -10.890 -1.363 1.00 0.00 N ATOM 810 CA LEU A 50 -3.584 -11.529 -0.263 1.00 0.00 C ATOM 811 C LEU A 50 -4.843 -12.206 -0.787 1.00 0.00 C ATOM 812 O LEU A 50 -5.239 -13.270 -0.311 1.00 0.00 O ATOM 813 CB LEU A 50 -3.940 -10.511 0.820 1.00 0.00 C ATOM 814 CG LEU A 50 -3.827 -11.035 2.249 1.00 0.00 C ATOM 815 CD1 LEU A 50 -2.375 -11.041 2.687 1.00 0.00 C ATOM 816 CD2 LEU A 50 -4.674 -10.195 3.194 1.00 0.00 C ATOM 0 H LEU A 50 -3.057 -9.890 -1.461 1.00 0.00 H new ATOM 0 HA LEU A 50 -2.931 -12.279 0.182 1.00 0.00 H new ATOM 0 HB2 LEU A 50 -3.288 -9.644 0.713 1.00 0.00 H new ATOM 0 HB3 LEU A 50 -4.960 -10.166 0.654 1.00 0.00 H new ATOM 0 HG LEU A 50 -4.202 -12.058 2.279 1.00 0.00 H new ATOM 0 HD11 LEU A 50 -2.304 -11.416 3.708 1.00 0.00 H new ATOM 0 HD12 LEU A 50 -1.797 -11.684 2.023 1.00 0.00 H new ATOM 0 HD13 LEU A 50 -1.978 -10.027 2.645 1.00 0.00 H new ATOM 0 HD21 LEU A 50 -4.581 -10.583 4.208 1.00 0.00 H new ATOM 0 HD22 LEU A 50 -4.331 -9.161 3.168 1.00 0.00 H new ATOM 0 HD23 LEU A 50 -5.718 -10.238 2.883 1.00 0.00 H new ATOM 828 N THR A 51 -5.461 -11.578 -1.785 1.00 0.00 N ATOM 829 CA THR A 51 -6.671 -12.111 -2.396 1.00 0.00 C ATOM 830 C THR A 51 -6.404 -13.438 -3.118 1.00 0.00 C ATOM 831 O THR A 51 -7.344 -14.154 -3.466 1.00 0.00 O ATOM 832 CB THR A 51 -7.253 -11.086 -3.378 1.00 0.00 C ATOM 833 OG1 THR A 51 -7.851 -10.009 -2.678 1.00 0.00 O ATOM 834 CG2 THR A 51 -8.300 -11.663 -4.309 1.00 0.00 C ATOM 0 H THR A 51 -5.141 -10.697 -2.187 1.00 0.00 H new ATOM 0 HA THR A 51 -7.391 -12.306 -1.601 1.00 0.00 H new ATOM 0 HB THR A 51 -6.406 -10.753 -3.978 1.00 0.00 H new ATOM 0 HG1 THR A 51 -7.158 -9.373 -2.402 1.00 0.00 H new ATOM 0 HG21 THR A 51 -8.666 -10.881 -4.974 1.00 0.00 H new ATOM 0 HG22 THR A 51 -7.859 -12.465 -4.900 1.00 0.00 H new ATOM 0 HG23 THR A 51 -9.130 -12.059 -3.723 1.00 0.00 H new ATOM 842 N PHE A 52 -5.131 -13.762 -3.353 1.00 0.00 N ATOM 843 CA PHE A 52 -4.781 -15.002 -4.045 1.00 0.00 C ATOM 844 C PHE A 52 -4.561 -16.149 -3.063 1.00 0.00 C ATOM 845 O PHE A 52 -3.785 -17.070 -3.319 1.00 0.00 O ATOM 846 CB PHE A 52 -3.555 -14.770 -4.955 1.00 0.00 C ATOM 847 CG PHE A 52 -2.246 -15.334 -4.458 1.00 0.00 C ATOM 848 CD1 PHE A 52 -1.863 -15.195 -3.133 1.00 0.00 C ATOM 849 CD2 PHE A 52 -1.391 -15.991 -5.330 1.00 0.00 C ATOM 850 CE1 PHE A 52 -0.657 -15.701 -2.686 1.00 0.00 C ATOM 851 CE2 PHE A 52 -0.184 -16.501 -4.887 1.00 0.00 C ATOM 852 CZ PHE A 52 0.182 -16.355 -3.565 1.00 0.00 C ATOM 0 H PHE A 52 -4.333 -13.189 -3.077 1.00 0.00 H new ATOM 0 HA PHE A 52 -5.618 -15.297 -4.677 1.00 0.00 H new ATOM 0 HB2 PHE A 52 -3.766 -15.203 -5.933 1.00 0.00 H new ATOM 0 HB3 PHE A 52 -3.433 -13.697 -5.101 1.00 0.00 H new ATOM 0 HD1 PHE A 52 -2.516 -14.684 -2.441 1.00 0.00 H new ATOM 0 HD2 PHE A 52 -1.671 -16.106 -6.367 1.00 0.00 H new ATOM 0 HE1 PHE A 52 -0.372 -15.585 -1.651 1.00 0.00 H new ATOM 0 HE2 PHE A 52 0.472 -17.013 -5.576 1.00 0.00 H new ATOM 0 HZ PHE A 52 1.124 -16.752 -3.218 1.00 0.00 H new