USER MOD reduce.3.24.130724 H: found=0, std=0, add=337, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 337 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+ 166:sc= 0 (180deg=-0.0548) USER MOD Single : A 11 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 LYS NZ :NH3+ 149:sc= -0.76 (180deg=-2.84!) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 THR OG1 : rot 41:sc= -2.13! 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= -1.13 K(o=-1.1,f=-2.7!) 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 -96:sc= -1.05 USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 145 N LEU A 9 -0.156 12.938 -4.246 1.00 0.00 N ATOM 146 CA LEU A 9 -0.245 11.647 -3.578 1.00 0.00 C ATOM 147 C LEU A 9 -0.958 10.627 -4.458 1.00 0.00 C ATOM 148 O LEU A 9 -0.670 9.433 -4.393 1.00 0.00 O ATOM 149 CB LEU A 9 -0.969 11.788 -2.242 1.00 0.00 C ATOM 150 CG LEU A 9 -2.258 12.607 -2.288 1.00 0.00 C ATOM 151 CD1 LEU A 9 -3.308 11.980 -1.390 1.00 0.00 C ATOM 152 CD2 LEU A 9 -1.990 14.048 -1.878 1.00 0.00 C ATOM 0 HA LEU A 9 0.768 11.291 -3.393 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -1.203 10.792 -1.866 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -0.290 12.248 -1.525 1.00 0.00 H new ATOM 0 HG LEU A 9 -2.634 12.610 -3.311 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -4.222 12.572 -1.431 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -3.517 10.965 -1.729 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -2.940 11.951 -0.365 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -2.919 14.616 -1.917 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -1.593 14.070 -0.863 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -1.265 14.492 -2.560 1.00 0.00 H new ATOM 164 N LYS A 10 -1.892 11.108 -5.280 1.00 0.00 N ATOM 165 CA LYS A 10 -2.656 10.249 -6.184 1.00 0.00 C ATOM 166 C LYS A 10 -1.776 9.154 -6.784 1.00 0.00 C ATOM 167 O LYS A 10 -2.177 7.996 -6.864 1.00 0.00 O ATOM 168 CB LYS A 10 -3.284 11.086 -7.302 1.00 0.00 C ATOM 169 CG LYS A 10 -4.802 11.128 -7.250 1.00 0.00 C ATOM 170 CD LYS A 10 -5.301 12.307 -6.431 1.00 0.00 C ATOM 171 CE LYS A 10 -5.580 13.517 -7.309 1.00 0.00 C ATOM 172 NZ LYS A 10 -6.830 13.351 -8.103 1.00 0.00 N ATOM 0 H LYS A 10 -2.138 12.096 -5.338 1.00 0.00 H new ATOM 0 HA LYS A 10 -3.446 9.770 -5.605 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -2.898 12.104 -7.243 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -2.973 10.682 -8.265 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -5.200 11.193 -8.263 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -5.178 10.200 -6.819 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -6.210 12.024 -5.900 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -4.559 12.567 -5.676 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -5.662 14.407 -6.685 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -4.740 13.677 -7.984 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -7.113 14.269 -8.500 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -6.663 12.676 -8.876 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -7.587 12.992 -7.487 1.00 0.00 H new ATOM 186 N GLN A 11 -0.566 9.524 -7.191 1.00 0.00 N ATOM 187 CA GLN A 11 0.367 8.560 -7.768 1.00 0.00 C ATOM 188 C GLN A 11 0.517 7.354 -6.845 1.00 0.00 C ATOM 189 O GLN A 11 0.505 6.203 -7.289 1.00 0.00 O ATOM 190 CB GLN A 11 1.733 9.210 -8.002 1.00 0.00 C ATOM 191 CG GLN A 11 1.656 10.593 -8.633 1.00 0.00 C ATOM 192 CD GLN A 11 2.229 10.627 -10.035 1.00 0.00 C ATOM 193 OE1 GLN A 11 1.492 10.713 -11.018 1.00 0.00 O ATOM 194 NE2 GLN A 11 3.552 10.561 -10.137 1.00 0.00 N ATOM 0 H GLN A 11 -0.209 10.478 -7.133 1.00 0.00 H new ATOM 0 HA GLN A 11 -0.031 8.227 -8.726 1.00 0.00 H new ATOM 0 HB2 GLN A 11 2.257 9.284 -7.049 1.00 0.00 H new ATOM 0 HB3 GLN A 11 2.329 8.561 -8.644 1.00 0.00 H new ATOM 0 HG2 GLN A 11 0.616 10.918 -8.662 1.00 0.00 H new ATOM 0 HG3 GLN A 11 2.195 11.304 -8.007 1.00 0.00 H new ATOM 0 HE21 GLN A 11 4.125 10.491 -9.296 1.00 0.00 H new ATOM 0 HE22 GLN A 11 3.994 10.581 -11.056 1.00 0.00 H new ATOM 203 N ALA A 12 0.648 7.633 -5.554 1.00 0.00 N ATOM 204 CA ALA A 12 0.791 6.590 -4.550 1.00 0.00 C ATOM 205 C ALA A 12 -0.545 5.909 -4.273 1.00 0.00 C ATOM 206 O ALA A 12 -0.593 4.725 -3.940 1.00 0.00 O ATOM 207 CB ALA A 12 1.359 7.175 -3.270 1.00 0.00 C ATOM 0 H ALA A 12 0.658 8.581 -5.177 1.00 0.00 H new ATOM 0 HA ALA A 12 1.480 5.837 -4.934 1.00 0.00 H new ATOM 0 HB1 ALA A 12 1.462 6.387 -2.524 1.00 0.00 H new ATOM 0 HB2 ALA A 12 2.336 7.613 -3.473 1.00 0.00 H new ATOM 0 HB3 ALA A 12 0.687 7.946 -2.893 1.00 0.00 H new ATOM 213 N LYS A 13 -1.633 6.658 -4.421 1.00 0.00 N ATOM 214 CA LYS A 13 -2.962 6.115 -4.196 1.00 0.00 C ATOM 215 C LYS A 13 -3.183 4.918 -5.119 1.00 0.00 C ATOM 216 O LYS A 13 -3.805 3.927 -4.736 1.00 0.00 O ATOM 217 CB LYS A 13 -4.025 7.215 -4.390 1.00 0.00 C ATOM 218 CG LYS A 13 -5.135 6.884 -5.380 1.00 0.00 C ATOM 219 CD LYS A 13 -4.742 7.267 -6.794 1.00 0.00 C ATOM 220 CE LYS A 13 -5.861 6.985 -7.784 1.00 0.00 C ATOM 221 NZ LYS A 13 -5.635 5.717 -8.530 1.00 0.00 N ATOM 0 H LYS A 13 -1.618 7.640 -4.695 1.00 0.00 H new ATOM 0 HA LYS A 13 -3.055 5.763 -3.169 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -4.477 7.434 -3.423 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -3.525 8.125 -4.722 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -5.357 5.818 -5.338 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -6.046 7.411 -5.098 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -4.486 8.326 -6.826 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -3.849 6.714 -7.086 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -6.811 6.929 -7.252 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -5.939 7.812 -8.489 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -6.551 5.286 -8.768 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -5.109 5.918 -9.405 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -5.087 5.060 -7.939 1.00 0.00 H new ATOM 235 N GLU A 14 -2.647 5.020 -6.331 1.00 0.00 N ATOM 236 CA GLU A 14 -2.757 3.951 -7.312 1.00 0.00 C ATOM 237 C GLU A 14 -1.749 2.852 -6.997 1.00 0.00 C ATOM 238 O GLU A 14 -2.001 1.673 -7.242 1.00 0.00 O ATOM 239 CB GLU A 14 -2.525 4.493 -8.724 1.00 0.00 C ATOM 240 CG GLU A 14 -2.612 3.430 -9.807 1.00 0.00 C ATOM 241 CD GLU A 14 -4.038 3.150 -10.237 1.00 0.00 C ATOM 242 OE1 GLU A 14 -4.694 2.300 -9.600 1.00 0.00 O ATOM 243 OE2 GLU A 14 -4.500 3.783 -11.210 1.00 0.00 O ATOM 0 H GLU A 14 -2.130 5.837 -6.656 1.00 0.00 H new ATOM 0 HA GLU A 14 -3.763 3.534 -7.265 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -3.260 5.271 -8.931 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -1.543 4.963 -8.767 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -2.032 3.750 -10.672 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -2.159 2.508 -9.443 1.00 0.00 H new ATOM 250 N GLU A 15 -0.610 3.253 -6.434 1.00 0.00 N ATOM 251 CA GLU A 15 0.438 2.308 -6.062 1.00 0.00 C ATOM 252 C GLU A 15 -0.139 1.182 -5.207 1.00 0.00 C ATOM 253 O GLU A 15 0.088 -0.001 -5.472 1.00 0.00 O ATOM 254 CB GLU A 15 1.539 3.035 -5.288 1.00 0.00 C ATOM 255 CG GLU A 15 2.748 3.381 -6.134 1.00 0.00 C ATOM 256 CD GLU A 15 3.376 2.161 -6.780 1.00 0.00 C ATOM 257 OE1 GLU A 15 3.188 1.046 -6.251 1.00 0.00 O ATOM 258 OE2 GLU A 15 4.055 2.321 -7.816 1.00 0.00 O ATOM 0 H GLU A 15 -0.391 4.227 -6.226 1.00 0.00 H new ATOM 0 HA GLU A 15 0.859 1.876 -6.970 1.00 0.00 H new ATOM 0 HB2 GLU A 15 1.129 3.951 -4.863 1.00 0.00 H new ATOM 0 HB3 GLU A 15 1.857 2.411 -4.453 1.00 0.00 H new ATOM 0 HG2 GLU A 15 2.454 4.088 -6.910 1.00 0.00 H new ATOM 0 HG3 GLU A 15 3.491 3.881 -5.512 1.00 0.00 H new ATOM 265 N ALA A 16 -0.895 1.566 -4.185 1.00 0.00 N ATOM 266 CA ALA A 16 -1.517 0.606 -3.286 1.00 0.00 C ATOM 267 C ALA A 16 -2.709 -0.072 -3.949 1.00 0.00 C ATOM 268 O ALA A 16 -2.879 -1.285 -3.846 1.00 0.00 O ATOM 269 CB ALA A 16 -1.946 1.295 -2.001 1.00 0.00 C ATOM 0 H ALA A 16 -1.092 2.541 -3.959 1.00 0.00 H new ATOM 0 HA ALA A 16 -0.783 -0.163 -3.047 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -2.410 0.567 -1.335 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -1.074 1.729 -1.512 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -2.662 2.084 -2.233 1.00 0.00 H new ATOM 275 N ILE A 17 -3.532 0.720 -4.630 1.00 0.00 N ATOM 276 CA ILE A 17 -4.710 0.192 -5.312 1.00 0.00 C ATOM 277 C ILE A 17 -4.320 -0.933 -6.269 1.00 0.00 C ATOM 278 O ILE A 17 -4.959 -1.985 -6.299 1.00 0.00 O ATOM 279 CB ILE A 17 -5.454 1.315 -6.084 1.00 0.00 C ATOM 280 CG1 ILE A 17 -6.281 2.160 -5.113 1.00 0.00 C ATOM 281 CG2 ILE A 17 -6.344 0.755 -7.195 1.00 0.00 C ATOM 282 CD1 ILE A 17 -7.030 3.293 -5.782 1.00 0.00 C ATOM 0 H ILE A 17 -3.406 1.728 -4.724 1.00 0.00 H new ATOM 0 HA ILE A 17 -5.383 -0.210 -4.554 1.00 0.00 H new ATOM 0 HB ILE A 17 -4.701 1.944 -6.559 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -6.996 1.515 -4.601 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -5.621 2.573 -4.350 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -6.845 1.576 -7.708 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -5.732 0.201 -7.907 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -7.090 0.088 -6.762 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -7.594 3.849 -5.033 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -6.320 3.960 -6.270 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -7.716 2.887 -6.525 1.00 0.00 H new ATOM 294 N LYS A 18 -3.266 -0.705 -7.046 1.00 0.00 N ATOM 295 CA LYS A 18 -2.792 -1.703 -7.999 1.00 0.00 C ATOM 296 C LYS A 18 -2.319 -2.961 -7.276 1.00 0.00 C ATOM 297 O LYS A 18 -2.670 -4.078 -7.658 1.00 0.00 O ATOM 298 CB LYS A 18 -1.656 -1.129 -8.847 1.00 0.00 C ATOM 299 CG LYS A 18 -1.441 -1.872 -10.157 1.00 0.00 C ATOM 300 CD LYS A 18 -1.274 -0.911 -11.326 1.00 0.00 C ATOM 301 CE LYS A 18 -0.047 -1.250 -12.157 1.00 0.00 C ATOM 302 NZ LYS A 18 -0.332 -1.197 -13.618 1.00 0.00 N ATOM 0 H LYS A 18 -2.725 0.160 -7.035 1.00 0.00 H new ATOM 0 HA LYS A 18 -3.622 -1.971 -8.652 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -1.868 -0.082 -9.063 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -0.733 -1.155 -8.268 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -0.557 -2.505 -10.076 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -2.288 -2.531 -10.345 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -2.162 -0.946 -11.957 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -1.190 0.109 -10.950 1.00 0.00 H new ATOM 0 HE2 LYS A 18 0.756 -0.553 -11.919 1.00 0.00 H new ATOM 0 HE3 LYS A 18 0.306 -2.247 -11.892 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 0.530 -1.434 -14.149 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -1.081 -1.880 -13.851 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -0.645 -0.239 -13.876 1.00 0.00 H new ATOM 316 N GLU A 19 -1.518 -2.772 -6.231 1.00 0.00 N ATOM 317 CA GLU A 19 -0.993 -3.888 -5.455 1.00 0.00 C ATOM 318 C GLU A 19 -2.102 -4.601 -4.686 1.00 0.00 C ATOM 319 O GLU A 19 -2.080 -5.822 -4.530 1.00 0.00 O ATOM 320 CB GLU A 19 0.067 -3.381 -4.478 1.00 0.00 C ATOM 321 CG GLU A 19 1.127 -2.514 -5.138 1.00 0.00 C ATOM 322 CD GLU A 19 2.354 -3.303 -5.548 1.00 0.00 C ATOM 323 OE1 GLU A 19 2.270 -4.548 -5.602 1.00 0.00 O ATOM 324 OE2 GLU A 19 3.401 -2.676 -5.817 1.00 0.00 O ATOM 0 H GLU A 19 -1.219 -1.854 -5.903 1.00 0.00 H new ATOM 0 HA GLU A 19 -0.547 -4.603 -6.147 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -0.420 -2.809 -3.688 1.00 0.00 H new ATOM 0 HB3 GLU A 19 0.550 -4.234 -4.002 1.00 0.00 H new ATOM 0 HG2 GLU A 19 0.700 -2.031 -6.017 1.00 0.00 H new ATOM 0 HG3 GLU A 19 1.422 -1.721 -4.450 1.00 0.00 H new ATOM 331 N LEU A 20 -3.064 -3.826 -4.199 1.00 0.00 N ATOM 332 CA LEU A 20 -4.177 -4.373 -3.434 1.00 0.00 C ATOM 333 C LEU A 20 -5.077 -5.253 -4.299 1.00 0.00 C ATOM 334 O LEU A 20 -5.478 -6.341 -3.887 1.00 0.00 O ATOM 335 CB LEU A 20 -4.996 -3.235 -2.816 1.00 0.00 C ATOM 336 CG LEU A 20 -4.761 -3.001 -1.323 1.00 0.00 C ATOM 337 CD1 LEU A 20 -3.423 -2.331 -1.084 1.00 0.00 C ATOM 338 CD2 LEU A 20 -5.890 -2.173 -0.728 1.00 0.00 C ATOM 0 H LEU A 20 -3.095 -2.814 -4.321 1.00 0.00 H new ATOM 0 HA LEU A 20 -3.763 -4.997 -2.642 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -4.770 -2.313 -3.352 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -6.054 -3.444 -2.973 1.00 0.00 H new ATOM 0 HG LEU A 20 -4.746 -3.971 -0.826 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -3.280 -2.176 -0.015 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -2.625 -2.965 -1.469 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -3.401 -1.369 -1.597 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -5.706 -2.017 0.335 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -5.939 -1.208 -1.233 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -6.835 -2.700 -0.859 1.00 0.00 H new ATOM 350 N VAL A 21 -5.400 -4.775 -5.492 1.00 0.00 N ATOM 351 CA VAL A 21 -6.260 -5.519 -6.406 1.00 0.00 C ATOM 352 C VAL A 21 -5.573 -6.784 -6.913 1.00 0.00 C ATOM 353 O VAL A 21 -6.229 -7.781 -7.215 1.00 0.00 O ATOM 354 CB VAL A 21 -6.677 -4.653 -7.610 1.00 0.00 C ATOM 355 CG1 VAL A 21 -7.714 -5.376 -8.455 1.00 0.00 C ATOM 356 CG2 VAL A 21 -7.205 -3.304 -7.145 1.00 0.00 C ATOM 0 H VAL A 21 -5.080 -3.875 -5.851 1.00 0.00 H new ATOM 0 HA VAL A 21 -7.150 -5.800 -5.842 1.00 0.00 H new ATOM 0 HB VAL A 21 -5.796 -4.478 -8.227 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -7.996 -4.749 -9.300 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -7.295 -6.313 -8.822 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -8.595 -5.586 -7.849 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -7.494 -2.708 -8.011 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -8.073 -3.455 -6.502 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -6.427 -2.781 -6.588 1.00 0.00 H new ATOM 366 N ASP A 22 -4.251 -6.727 -7.022 1.00 0.00 N ATOM 367 CA ASP A 22 -3.468 -7.857 -7.514 1.00 0.00 C ATOM 368 C ASP A 22 -3.349 -8.979 -6.479 1.00 0.00 C ATOM 369 O ASP A 22 -3.119 -10.134 -6.838 1.00 0.00 O ATOM 370 CB ASP A 22 -2.072 -7.385 -7.930 1.00 0.00 C ATOM 371 CG ASP A 22 -1.811 -7.585 -9.410 1.00 0.00 C ATOM 372 OD1 ASP A 22 -2.270 -8.608 -9.961 1.00 0.00 O ATOM 373 OD2 ASP A 22 -1.147 -6.719 -10.019 1.00 0.00 O ATOM 0 H ASP A 22 -3.696 -5.908 -6.776 1.00 0.00 H new ATOM 0 HA ASP A 22 -3.995 -8.264 -8.377 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -1.960 -6.329 -7.684 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -1.322 -7.928 -7.355 1.00 0.00 H new ATOM 378 N ALA A 23 -3.483 -8.644 -5.197 1.00 0.00 N ATOM 379 CA ALA A 23 -3.361 -9.654 -4.141 1.00 0.00 C ATOM 380 C ALA A 23 -4.394 -9.462 -3.032 1.00 0.00 C ATOM 381 O ALA A 23 -4.762 -8.337 -2.701 1.00 0.00 O ATOM 382 CB ALA A 23 -1.955 -9.633 -3.553 1.00 0.00 C ATOM 0 H ALA A 23 -3.673 -7.698 -4.865 1.00 0.00 H new ATOM 0 HA ALA A 23 -3.552 -10.624 -4.600 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -1.877 -10.387 -2.770 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -1.229 -9.848 -4.337 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -1.752 -8.649 -3.130 1.00 0.00 H new ATOM 388 N GLY A 24 -4.845 -10.576 -2.447 1.00 0.00 N ATOM 389 CA GLY A 24 -5.816 -10.510 -1.370 1.00 0.00 C ATOM 390 C GLY A 24 -5.420 -9.500 -0.312 1.00 0.00 C ATOM 391 O GLY A 24 -4.396 -9.654 0.353 1.00 0.00 O ATOM 0 H GLY A 24 -4.553 -11.519 -2.703 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -6.792 -10.245 -1.777 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -5.918 -11.494 -0.912 1.00 0.00 H new ATOM 395 N THR A 25 -6.206 -8.437 -0.196 1.00 0.00 N ATOM 396 CA THR A 25 -5.912 -7.375 0.751 1.00 0.00 C ATOM 397 C THR A 25 -7.173 -6.861 1.449 1.00 0.00 C ATOM 398 O THR A 25 -8.179 -7.562 1.544 1.00 0.00 O ATOM 399 CB THR A 25 -5.269 -6.240 -0.017 1.00 0.00 C ATOM 400 OG1 THR A 25 -4.746 -5.265 0.865 1.00 0.00 O ATOM 401 CG2 THR A 25 -6.242 -5.558 -0.958 1.00 0.00 C ATOM 0 H THR A 25 -7.052 -8.290 -0.747 1.00 0.00 H new ATOM 0 HA THR A 25 -5.250 -7.765 1.524 1.00 0.00 H new ATOM 0 HB THR A 25 -4.467 -6.688 -0.604 1.00 0.00 H new ATOM 0 HG1 THR A 25 -4.314 -5.709 1.625 1.00 0.00 H new ATOM 0 HG21 THR A 25 -5.733 -4.751 -1.486 1.00 0.00 H new ATOM 0 HG22 THR A 25 -6.619 -6.283 -1.680 1.00 0.00 H new ATOM 0 HG23 THR A 25 -7.075 -5.149 -0.386 1.00 0.00 H new ATOM 409 N ALA A 26 -7.107 -5.613 1.911 1.00 0.00 N ATOM 410 CA ALA A 26 -8.224 -4.957 2.571 1.00 0.00 C ATOM 411 C ALA A 26 -8.381 -3.537 2.032 1.00 0.00 C ATOM 412 O ALA A 26 -7.622 -2.641 2.396 1.00 0.00 O ATOM 413 CB ALA A 26 -8.020 -4.938 4.075 1.00 0.00 C ATOM 0 H ALA A 26 -6.273 -5.031 1.836 1.00 0.00 H new ATOM 0 HA ALA A 26 -9.135 -5.517 2.361 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -8.867 -4.443 4.551 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -7.943 -5.961 4.445 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -7.104 -4.397 4.311 1.00 0.00 H new ATOM 419 N GLU A 27 -9.360 -3.359 1.150 1.00 0.00 N ATOM 420 CA GLU A 27 -9.632 -2.061 0.516 1.00 0.00 C ATOM 421 C GLU A 27 -9.373 -0.881 1.453 1.00 0.00 C ATOM 422 O GLU A 27 -8.942 0.188 1.015 1.00 0.00 O ATOM 423 CB GLU A 27 -11.079 -2.014 0.019 1.00 0.00 C ATOM 424 CG GLU A 27 -12.072 -2.648 0.969 1.00 0.00 C ATOM 425 CD GLU A 27 -12.393 -4.087 0.606 1.00 0.00 C ATOM 426 OE1 GLU A 27 -13.155 -4.297 -0.361 1.00 0.00 O ATOM 427 OE2 GLU A 27 -11.881 -4.997 1.284 1.00 0.00 O ATOM 0 H GLU A 27 -9.989 -4.105 0.851 1.00 0.00 H new ATOM 0 HA GLU A 27 -8.943 -1.967 -0.323 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -11.362 -0.975 -0.148 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -11.139 -2.519 -0.945 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -11.672 -2.614 1.982 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -12.992 -2.064 0.970 1.00 0.00 H new ATOM 434 N LYS A 28 -9.639 -1.074 2.739 1.00 0.00 N ATOM 435 CA LYS A 28 -9.434 -0.016 3.728 1.00 0.00 C ATOM 436 C LYS A 28 -8.041 0.604 3.605 1.00 0.00 C ATOM 437 O LYS A 28 -7.826 1.746 4.011 1.00 0.00 O ATOM 438 CB LYS A 28 -9.635 -0.553 5.149 1.00 0.00 C ATOM 439 CG LYS A 28 -10.827 -1.490 5.295 1.00 0.00 C ATOM 440 CD LYS A 28 -12.089 -0.888 4.697 1.00 0.00 C ATOM 441 CE LYS A 28 -13.212 -1.912 4.626 1.00 0.00 C ATOM 442 NZ LYS A 28 -14.541 -1.263 4.446 1.00 0.00 N ATOM 0 H LYS A 28 -9.996 -1.949 3.123 1.00 0.00 H new ATOM 0 HA LYS A 28 -10.175 0.759 3.530 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -8.732 -1.080 5.458 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -9.762 0.289 5.830 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -10.608 -2.438 4.804 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -10.992 -1.708 6.350 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -12.408 -0.037 5.298 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -11.875 -0.510 3.697 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -13.027 -2.598 3.799 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -13.219 -2.508 5.539 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -15.281 -1.993 4.402 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -14.729 -0.628 5.248 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -14.543 -0.715 3.562 1.00 0.00 H new ATOM 456 N TYR A 29 -7.094 -0.156 3.060 1.00 0.00 N ATOM 457 CA TYR A 29 -5.720 0.329 2.908 1.00 0.00 C ATOM 458 C TYR A 29 -5.608 1.425 1.849 1.00 0.00 C ATOM 459 O TYR A 29 -5.096 2.508 2.133 1.00 0.00 O ATOM 460 CB TYR A 29 -4.761 -0.816 2.566 1.00 0.00 C ATOM 461 CG TYR A 29 -4.871 -1.997 3.502 1.00 0.00 C ATOM 462 CD1 TYR A 29 -4.814 -1.824 4.878 1.00 0.00 C ATOM 463 CD2 TYR A 29 -5.029 -3.284 3.009 1.00 0.00 C ATOM 464 CE1 TYR A 29 -4.910 -2.900 5.735 1.00 0.00 C ATOM 465 CE2 TYR A 29 -5.124 -4.363 3.855 1.00 0.00 C ATOM 466 CZ TYR A 29 -5.065 -4.167 5.218 1.00 0.00 C ATOM 467 OH TYR A 29 -5.161 -5.245 6.072 1.00 0.00 O ATOM 0 H TYR A 29 -7.249 -1.104 2.718 1.00 0.00 H new ATOM 0 HA TYR A 29 -5.437 0.757 3.870 1.00 0.00 H new ATOM 0 HB2 TYR A 29 -4.957 -1.151 1.547 1.00 0.00 H new ATOM 0 HB3 TYR A 29 -3.738 -0.440 2.587 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -4.692 -0.831 5.284 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -5.078 -3.441 1.942 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -4.864 -2.750 6.804 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -5.244 -5.359 3.454 1.00 0.00 H new ATOM 0 HH TYR A 29 -5.268 -6.067 5.550 1.00 0.00 H new ATOM 477 N PHE A 30 -6.071 1.152 0.629 1.00 0.00 N ATOM 478 CA PHE A 30 -5.985 2.149 -0.434 1.00 0.00 C ATOM 479 C PHE A 30 -6.785 3.396 -0.078 1.00 0.00 C ATOM 480 O PHE A 30 -6.483 4.494 -0.548 1.00 0.00 O ATOM 481 CB PHE A 30 -6.436 1.583 -1.788 1.00 0.00 C ATOM 482 CG PHE A 30 -7.879 1.160 -1.858 1.00 0.00 C ATOM 483 CD1 PHE A 30 -8.905 2.071 -1.649 1.00 0.00 C ATOM 484 CD2 PHE A 30 -8.205 -0.153 -2.151 1.00 0.00 C ATOM 485 CE1 PHE A 30 -10.227 1.676 -1.727 1.00 0.00 C ATOM 486 CE2 PHE A 30 -9.527 -0.553 -2.230 1.00 0.00 C ATOM 487 CZ PHE A 30 -10.538 0.363 -2.017 1.00 0.00 C ATOM 0 H PHE A 30 -6.501 0.268 0.357 1.00 0.00 H new ATOM 0 HA PHE A 30 -4.936 2.428 -0.529 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -6.257 2.336 -2.556 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -5.810 0.724 -2.031 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -8.668 3.100 -1.423 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -7.418 -0.873 -2.320 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -11.016 2.394 -1.561 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -9.768 -1.581 -2.458 1.00 0.00 H new ATOM 0 HZ PHE A 30 -11.571 0.052 -2.077 1.00 0.00 H new ATOM 497 N LYS A 31 -7.795 3.226 0.770 1.00 0.00 N ATOM 498 CA LYS A 31 -8.622 4.348 1.200 1.00 0.00 C ATOM 499 C LYS A 31 -7.920 5.119 2.312 1.00 0.00 C ATOM 500 O LYS A 31 -8.152 6.313 2.502 1.00 0.00 O ATOM 501 CB LYS A 31 -9.987 3.855 1.684 1.00 0.00 C ATOM 502 CG LYS A 31 -11.152 4.378 0.861 1.00 0.00 C ATOM 503 CD LYS A 31 -12.422 3.587 1.125 1.00 0.00 C ATOM 504 CE LYS A 31 -13.217 3.366 -0.152 1.00 0.00 C ATOM 505 NZ LYS A 31 -14.684 3.457 0.085 1.00 0.00 N ATOM 0 H LYS A 31 -8.059 2.326 1.171 1.00 0.00 H new ATOM 0 HA LYS A 31 -8.775 5.012 0.349 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -9.998 2.765 1.662 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -10.124 4.155 2.723 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -11.322 5.429 1.096 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -10.903 4.324 -0.199 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -12.167 2.624 1.567 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -13.038 4.118 1.851 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -12.923 4.107 -0.896 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -12.976 2.386 -0.565 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -15.191 3.301 -0.810 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -14.970 2.734 0.776 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -14.918 4.400 0.455 1.00 0.00 H new ATOM 519 N LEU A 32 -7.060 4.419 3.044 1.00 0.00 N ATOM 520 CA LEU A 32 -6.316 5.018 4.140 1.00 0.00 C ATOM 521 C LEU A 32 -5.080 5.747 3.623 1.00 0.00 C ATOM 522 O LEU A 32 -4.751 6.837 4.091 1.00 0.00 O ATOM 523 CB LEU A 32 -5.909 3.936 5.142 1.00 0.00 C ATOM 524 CG LEU A 32 -6.635 3.993 6.487 1.00 0.00 C ATOM 525 CD1 LEU A 32 -6.310 2.764 7.322 1.00 0.00 C ATOM 526 CD2 LEU A 32 -6.265 5.263 7.237 1.00 0.00 C ATOM 0 H LEU A 32 -6.862 3.430 2.894 1.00 0.00 H new ATOM 0 HA LEU A 32 -6.957 5.746 4.637 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -6.087 2.960 4.691 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -4.837 4.013 5.322 1.00 0.00 H new ATOM 0 HG LEU A 32 -7.709 4.005 6.299 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -6.835 2.822 8.275 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -6.625 1.868 6.788 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -5.236 2.720 7.502 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -6.790 5.288 8.192 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -5.190 5.281 7.414 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -6.550 6.132 6.644 1.00 0.00 H new ATOM 538 N ILE A 33 -4.396 5.139 2.658 1.00 0.00 N ATOM 539 CA ILE A 33 -3.195 5.739 2.088 1.00 0.00 C ATOM 540 C ILE A 33 -3.530 6.988 1.277 1.00 0.00 C ATOM 541 O ILE A 33 -2.860 8.012 1.395 1.00 0.00 O ATOM 542 CB ILE A 33 -2.415 4.746 1.204 1.00 0.00 C ATOM 543 CG1 ILE A 33 -3.350 4.028 0.228 1.00 0.00 C ATOM 544 CG2 ILE A 33 -1.675 3.739 2.071 1.00 0.00 C ATOM 545 CD1 ILE A 33 -3.023 4.298 -1.223 1.00 0.00 C ATOM 0 H ILE A 33 -4.651 4.237 2.257 1.00 0.00 H new ATOM 0 HA ILE A 33 -2.562 6.019 2.930 1.00 0.00 H new ATOM 0 HB ILE A 33 -1.687 5.309 0.620 1.00 0.00 H new ATOM 0 HG12 ILE A 33 -3.300 2.955 0.411 1.00 0.00 H new ATOM 0 HG13 ILE A 33 -4.376 4.337 0.425 1.00 0.00 H new ATOM 0 HG21 ILE A 33 -1.128 3.043 1.435 1.00 0.00 H new ATOM 0 HG22 ILE A 33 -0.975 4.264 2.721 1.00 0.00 H new ATOM 0 HG23 ILE A 33 -2.391 3.187 2.680 1.00 0.00 H new ATOM 0 HD11 ILE A 33 -3.724 3.759 -1.860 1.00 0.00 H new ATOM 0 HD12 ILE A 33 -3.101 5.367 -1.421 1.00 0.00 H new ATOM 0 HD13 ILE A 33 -2.008 3.963 -1.436 1.00 0.00 H new ATOM 557 N ALA A 34 -4.576 6.902 0.462 1.00 0.00 N ATOM 558 CA ALA A 34 -4.998 8.028 -0.358 1.00 0.00 C ATOM 559 C ALA A 34 -5.356 9.238 0.502 1.00 0.00 C ATOM 560 O ALA A 34 -5.329 10.375 0.031 1.00 0.00 O ATOM 561 CB ALA A 34 -6.180 7.626 -1.229 1.00 0.00 C ATOM 0 H ALA A 34 -5.146 6.063 0.353 1.00 0.00 H new ATOM 0 HA ALA A 34 -4.164 8.312 -1.000 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -6.488 8.475 -1.839 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -5.889 6.800 -1.878 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -7.010 7.314 -0.595 1.00 0.00 H new ATOM 567 N ASN A 35 -5.700 8.986 1.763 1.00 0.00 N ATOM 568 CA ASN A 35 -6.075 10.054 2.684 1.00 0.00 C ATOM 569 C ASN A 35 -4.880 10.536 3.514 1.00 0.00 C ATOM 570 O ASN A 35 -4.955 11.575 4.170 1.00 0.00 O ATOM 571 CB ASN A 35 -7.199 9.578 3.608 1.00 0.00 C ATOM 572 CG ASN A 35 -7.608 10.630 4.621 1.00 0.00 C ATOM 573 OD1 ASN A 35 -6.888 10.894 5.584 1.00 0.00 O ATOM 574 ND2 ASN A 35 -8.769 11.236 4.407 1.00 0.00 N ATOM 0 H ASN A 35 -5.727 8.051 2.170 1.00 0.00 H new ATOM 0 HA ASN A 35 -6.425 10.897 2.089 1.00 0.00 H new ATOM 0 HB2 ASN A 35 -8.065 9.302 3.007 1.00 0.00 H new ATOM 0 HB3 ASN A 35 -6.876 8.679 4.134 1.00 0.00 H new ATOM 0 HD21 ASN A 35 -9.097 11.953 5.054 1.00 0.00 H new ATOM 0 HD22 ASN A 35 -9.333 10.985 3.595 1.00 0.00 H new ATOM 581 N ALA A 36 -3.783 9.781 3.488 1.00 0.00 N ATOM 582 CA ALA A 36 -2.586 10.147 4.246 1.00 0.00 C ATOM 583 C ALA A 36 -2.136 11.573 3.943 1.00 0.00 C ATOM 584 O ALA A 36 -1.458 12.197 4.748 1.00 0.00 O ATOM 585 CB ALA A 36 -1.452 9.180 3.950 1.00 0.00 C ATOM 0 H ALA A 36 -3.697 8.916 2.954 1.00 0.00 H new ATOM 0 HA ALA A 36 -2.845 10.091 5.303 1.00 0.00 H new ATOM 0 HB1 ALA A 36 -0.570 9.467 4.522 1.00 0.00 H new ATOM 0 HB2 ALA A 36 -1.753 8.170 4.229 1.00 0.00 H new ATOM 0 HB3 ALA A 36 -1.219 9.208 2.886 1.00 0.00 H new ATOM 591 N LYS A 37 -2.501 12.072 2.765 1.00 0.00 N ATOM 592 CA LYS A 37 -2.114 13.418 2.357 1.00 0.00 C ATOM 593 C LYS A 37 -0.601 13.505 2.161 1.00 0.00 C ATOM 594 O LYS A 37 -0.033 14.594 2.106 1.00 0.00 O ATOM 595 CB LYS A 37 -2.573 14.444 3.394 1.00 0.00 C ATOM 596 CG LYS A 37 -3.471 15.525 2.815 1.00 0.00 C ATOM 597 CD LYS A 37 -4.606 15.873 3.766 1.00 0.00 C ATOM 598 CE LYS A 37 -5.196 17.238 3.456 1.00 0.00 C ATOM 599 NZ LYS A 37 -5.314 18.083 4.681 1.00 0.00 N ATOM 0 H LYS A 37 -3.062 11.566 2.079 1.00 0.00 H new ATOM 0 HA LYS A 37 -2.600 13.641 1.407 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -3.106 13.929 4.193 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -1.697 14.912 3.844 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -2.881 16.418 2.608 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -3.882 15.187 1.864 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -5.386 15.114 3.696 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -4.239 15.859 4.792 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -4.570 17.746 2.723 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -6.180 17.114 3.004 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -5.721 19.006 4.428 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -5.932 17.610 5.371 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -4.372 18.222 5.099 1.00 0.00 H new ATOM 613 N THR A 38 0.044 12.345 2.050 1.00 0.00 N ATOM 614 CA THR A 38 1.487 12.279 1.856 1.00 0.00 C ATOM 615 C THR A 38 1.848 11.115 0.940 1.00 0.00 C ATOM 616 O THR A 38 1.061 10.183 0.769 1.00 0.00 O ATOM 617 CB THR A 38 2.200 12.129 3.202 1.00 0.00 C ATOM 618 OG1 THR A 38 1.412 11.373 4.104 1.00 0.00 O ATOM 619 CG2 THR A 38 2.516 13.452 3.863 1.00 0.00 C ATOM 0 H THR A 38 -0.415 11.435 2.092 1.00 0.00 H new ATOM 0 HA THR A 38 1.814 13.207 1.388 1.00 0.00 H new ATOM 0 HB THR A 38 3.139 11.622 2.978 1.00 0.00 H new ATOM 0 HG1 THR A 38 1.885 11.286 4.958 1.00 0.00 H new ATOM 0 HG21 THR A 38 3.021 13.273 4.812 1.00 0.00 H new ATOM 0 HG22 THR A 38 3.165 14.038 3.212 1.00 0.00 H new ATOM 0 HG23 THR A 38 1.591 14.000 4.042 1.00 0.00 H new ATOM 627 N VAL A 39 3.034 11.175 0.346 1.00 0.00 N ATOM 628 CA VAL A 39 3.484 10.124 -0.559 1.00 0.00 C ATOM 629 C VAL A 39 4.216 9.009 0.184 1.00 0.00 C ATOM 630 O VAL A 39 3.966 7.827 -0.052 1.00 0.00 O ATOM 631 CB VAL A 39 4.402 10.685 -1.663 1.00 0.00 C ATOM 632 CG1 VAL A 39 3.659 11.715 -2.501 1.00 0.00 C ATOM 633 CG2 VAL A 39 5.663 11.289 -1.062 1.00 0.00 C ATOM 0 H VAL A 39 3.699 11.937 0.474 1.00 0.00 H new ATOM 0 HA VAL A 39 2.586 9.709 -1.017 1.00 0.00 H new ATOM 0 HB VAL A 39 4.698 9.862 -2.313 1.00 0.00 H new ATOM 0 HG11 VAL A 39 4.322 12.101 -3.275 1.00 0.00 H new ATOM 0 HG12 VAL A 39 2.791 11.248 -2.966 1.00 0.00 H new ATOM 0 HG13 VAL A 39 3.331 12.535 -1.863 1.00 0.00 H new ATOM 0 HG21 VAL A 39 6.296 11.678 -1.860 1.00 0.00 H new ATOM 0 HG22 VAL A 39 5.392 12.099 -0.386 1.00 0.00 H new ATOM 0 HG23 VAL A 39 6.206 10.522 -0.510 1.00 0.00 H new ATOM 643 N GLU A 40 5.129 9.388 1.073 1.00 0.00 N ATOM 644 CA GLU A 40 5.903 8.412 1.836 1.00 0.00 C ATOM 645 C GLU A 40 5.000 7.493 2.661 1.00 0.00 C ATOM 646 O GLU A 40 5.387 6.373 2.995 1.00 0.00 O ATOM 647 CB GLU A 40 6.926 9.110 2.745 1.00 0.00 C ATOM 648 CG GLU A 40 6.361 10.258 3.570 1.00 0.00 C ATOM 649 CD GLU A 40 7.448 11.113 4.192 1.00 0.00 C ATOM 650 OE1 GLU A 40 8.262 10.567 4.966 1.00 0.00 O ATOM 651 OE2 GLU A 40 7.484 12.327 3.905 1.00 0.00 O ATOM 0 H GLU A 40 5.351 10.361 1.283 1.00 0.00 H new ATOM 0 HA GLU A 40 6.440 7.795 1.116 1.00 0.00 H new ATOM 0 HB2 GLU A 40 7.355 8.371 3.421 1.00 0.00 H new ATOM 0 HB3 GLU A 40 7.741 9.490 2.129 1.00 0.00 H new ATOM 0 HG2 GLU A 40 5.730 10.881 2.936 1.00 0.00 H new ATOM 0 HG3 GLU A 40 5.723 9.856 4.357 1.00 0.00 H new ATOM 658 N GLY A 41 3.796 7.963 2.982 1.00 0.00 N ATOM 659 CA GLY A 41 2.871 7.158 3.761 1.00 0.00 C ATOM 660 C GLY A 41 2.168 6.123 2.912 1.00 0.00 C ATOM 661 O GLY A 41 1.982 4.977 3.329 1.00 0.00 O ATOM 0 H GLY A 41 3.446 8.884 2.717 1.00 0.00 H new ATOM 0 HA2 GLY A 41 3.412 6.660 4.566 1.00 0.00 H new ATOM 0 HA3 GLY A 41 2.131 7.807 4.229 1.00 0.00 H new ATOM 665 N VAL A 42 1.777 6.530 1.715 1.00 0.00 N ATOM 666 CA VAL A 42 1.091 5.645 0.791 1.00 0.00 C ATOM 667 C VAL A 42 2.048 4.611 0.210 1.00 0.00 C ATOM 668 O VAL A 42 1.744 3.419 0.181 1.00 0.00 O ATOM 669 CB VAL A 42 0.453 6.440 -0.361 1.00 0.00 C ATOM 670 CG1 VAL A 42 -0.217 5.502 -1.352 1.00 0.00 C ATOM 671 CG2 VAL A 42 -0.536 7.462 0.176 1.00 0.00 C ATOM 0 H VAL A 42 1.925 7.475 1.360 1.00 0.00 H new ATOM 0 HA VAL A 42 0.309 5.134 1.354 1.00 0.00 H new ATOM 0 HB VAL A 42 1.242 6.978 -0.886 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -0.662 6.083 -2.159 1.00 0.00 H new ATOM 0 HG12 VAL A 42 0.525 4.818 -1.764 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -0.995 4.931 -0.844 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -0.976 8.014 -0.655 1.00 0.00 H new ATOM 0 HG22 VAL A 42 -1.323 6.950 0.730 1.00 0.00 H new ATOM 0 HG23 VAL A 42 -0.019 8.156 0.839 1.00 0.00 H new ATOM 681 N TRP A 43 3.200 5.076 -0.261 1.00 0.00 N ATOM 682 CA TRP A 43 4.190 4.182 -0.849 1.00 0.00 C ATOM 683 C TRP A 43 4.689 3.178 0.185 1.00 0.00 C ATOM 684 O TRP A 43 5.034 2.048 -0.156 1.00 0.00 O ATOM 685 CB TRP A 43 5.358 4.985 -1.434 1.00 0.00 C ATOM 686 CG TRP A 43 5.051 5.574 -2.783 1.00 0.00 C ATOM 687 CD1 TRP A 43 4.473 6.788 -3.042 1.00 0.00 C ATOM 688 CD2 TRP A 43 5.293 4.969 -4.061 1.00 0.00 C ATOM 689 NE1 TRP A 43 4.360 6.979 -4.397 1.00 0.00 N ATOM 690 CE2 TRP A 43 4.853 5.878 -5.044 1.00 0.00 C ATOM 691 CE3 TRP A 43 5.843 3.751 -4.471 1.00 0.00 C ATOM 692 CZ2 TRP A 43 4.947 5.607 -6.407 1.00 0.00 C ATOM 693 CZ3 TRP A 43 5.932 3.483 -5.825 1.00 0.00 C ATOM 694 CH2 TRP A 43 5.488 4.407 -6.778 1.00 0.00 C ATOM 0 H TRP A 43 3.470 6.060 -0.247 1.00 0.00 H new ATOM 0 HA TRP A 43 3.716 3.628 -1.659 1.00 0.00 H new ATOM 0 HB2 TRP A 43 5.621 5.788 -0.745 1.00 0.00 H new ATOM 0 HB3 TRP A 43 6.231 4.338 -1.517 1.00 0.00 H new ATOM 0 HD1 TRP A 43 4.152 7.493 -2.289 1.00 0.00 H new ATOM 0 HE1 TRP A 43 3.972 7.807 -4.848 1.00 0.00 H new ATOM 0 HE3 TRP A 43 6.192 3.033 -3.744 1.00 0.00 H new ATOM 0 HZ2 TRP A 43 4.605 6.319 -7.144 1.00 0.00 H new ATOM 0 HZ3 TRP A 43 6.352 2.544 -6.153 1.00 0.00 H new ATOM 0 HH2 TRP A 43 5.574 4.167 -7.828 1.00 0.00 H new ATOM 705 N THR A 44 4.707 3.584 1.452 1.00 0.00 N ATOM 706 CA THR A 44 5.143 2.690 2.517 1.00 0.00 C ATOM 707 C THR A 44 4.154 1.538 2.647 1.00 0.00 C ATOM 708 O THR A 44 4.537 0.363 2.639 1.00 0.00 O ATOM 709 CB THR A 44 5.261 3.439 3.846 1.00 0.00 C ATOM 710 OG1 THR A 44 4.248 4.419 3.964 1.00 0.00 O ATOM 711 CG2 THR A 44 6.594 4.131 4.025 1.00 0.00 C ATOM 0 H THR A 44 4.428 4.515 1.762 1.00 0.00 H new ATOM 0 HA THR A 44 6.128 2.298 2.265 1.00 0.00 H new ATOM 0 HB THR A 44 5.159 2.675 4.617 1.00 0.00 H new ATOM 0 HG1 THR A 44 4.600 5.289 3.681 1.00 0.00 H new ATOM 0 HG21 THR A 44 6.612 4.643 4.987 1.00 0.00 H new ATOM 0 HG22 THR A 44 7.395 3.392 3.992 1.00 0.00 H new ATOM 0 HG23 THR A 44 6.737 4.857 3.225 1.00 0.00 H new ATOM 719 N LEU A 45 2.871 1.879 2.738 1.00 0.00 N ATOM 720 CA LEU A 45 1.827 0.869 2.839 1.00 0.00 C ATOM 721 C LEU A 45 1.830 -0.001 1.587 1.00 0.00 C ATOM 722 O LEU A 45 1.491 -1.184 1.638 1.00 0.00 O ATOM 723 CB LEU A 45 0.457 1.523 3.033 1.00 0.00 C ATOM 724 CG LEU A 45 -0.389 0.922 4.158 1.00 0.00 C ATOM 725 CD1 LEU A 45 -0.023 1.546 5.496 1.00 0.00 C ATOM 726 CD2 LEU A 45 -1.872 1.092 3.868 1.00 0.00 C ATOM 0 H LEU A 45 2.533 2.841 2.744 1.00 0.00 H new ATOM 0 HA LEU A 45 2.028 0.243 3.708 1.00 0.00 H new ATOM 0 HB2 LEU A 45 0.602 2.584 3.234 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -0.101 1.449 2.099 1.00 0.00 H new ATOM 0 HG LEU A 45 -0.177 -0.146 4.212 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -0.635 1.105 6.283 1.00 0.00 H new ATOM 0 HD12 LEU A 45 1.030 1.360 5.709 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -0.201 2.621 5.457 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -2.454 0.657 4.681 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -2.106 2.153 3.781 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -2.120 0.588 2.934 1.00 0.00 H new ATOM 737 N LYS A 46 2.237 0.591 0.464 1.00 0.00 N ATOM 738 CA LYS A 46 2.311 -0.134 -0.797 1.00 0.00 C ATOM 739 C LYS A 46 3.309 -1.278 -0.674 1.00 0.00 C ATOM 740 O LYS A 46 3.147 -2.331 -1.289 1.00 0.00 O ATOM 741 CB LYS A 46 2.715 0.808 -1.935 1.00 0.00 C ATOM 742 CG LYS A 46 3.008 0.095 -3.247 1.00 0.00 C ATOM 743 CD LYS A 46 4.487 0.152 -3.602 1.00 0.00 C ATOM 744 CE LYS A 46 5.106 -1.236 -3.647 1.00 0.00 C ATOM 745 NZ LYS A 46 6.542 -1.217 -3.254 1.00 0.00 N ATOM 0 H LYS A 46 2.519 1.569 0.405 1.00 0.00 H new ATOM 0 HA LYS A 46 1.328 -0.544 -1.028 1.00 0.00 H new ATOM 0 HB2 LYS A 46 1.916 1.532 -2.096 1.00 0.00 H new ATOM 0 HB3 LYS A 46 3.598 1.370 -1.633 1.00 0.00 H new ATOM 0 HG2 LYS A 46 2.691 -0.945 -3.174 1.00 0.00 H new ATOM 0 HG3 LYS A 46 2.424 0.551 -4.047 1.00 0.00 H new ATOM 0 HD2 LYS A 46 4.611 0.638 -4.570 1.00 0.00 H new ATOM 0 HD3 LYS A 46 5.014 0.763 -2.869 1.00 0.00 H new ATOM 0 HE2 LYS A 46 4.556 -1.900 -2.981 1.00 0.00 H new ATOM 0 HE3 LYS A 46 5.010 -1.644 -4.653 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 6.927 -2.182 -3.298 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 7.072 -0.603 -3.905 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 6.632 -0.852 -2.284 1.00 0.00 H new ATOM 759 N ASP A 47 4.334 -1.067 0.145 1.00 0.00 N ATOM 760 CA ASP A 47 5.345 -2.087 0.372 1.00 0.00 C ATOM 761 C ASP A 47 4.749 -3.217 1.201 1.00 0.00 C ATOM 762 O ASP A 47 5.066 -4.390 0.998 1.00 0.00 O ATOM 763 CB ASP A 47 6.560 -1.492 1.087 1.00 0.00 C ATOM 764 CG ASP A 47 7.862 -2.132 0.645 1.00 0.00 C ATOM 765 OD1 ASP A 47 8.027 -2.365 -0.570 1.00 0.00 O ATOM 766 OD2 ASP A 47 8.708 -2.399 1.514 1.00 0.00 O ATOM 0 H ASP A 47 4.484 -0.200 0.661 1.00 0.00 H new ATOM 0 HA ASP A 47 5.674 -2.479 -0.590 1.00 0.00 H new ATOM 0 HB2 ASP A 47 6.602 -0.420 0.895 1.00 0.00 H new ATOM 0 HB3 ASP A 47 6.443 -1.619 2.163 1.00 0.00 H new ATOM 771 N GLU A 48 3.866 -2.848 2.126 1.00 0.00 N ATOM 772 CA GLU A 48 3.203 -3.827 2.978 1.00 0.00 C ATOM 773 C GLU A 48 2.342 -4.764 2.134 1.00 0.00 C ATOM 774 O GLU A 48 2.475 -5.982 2.211 1.00 0.00 O ATOM 775 CB GLU A 48 2.340 -3.125 4.027 1.00 0.00 C ATOM 776 CG GLU A 48 3.146 -2.452 5.127 1.00 0.00 C ATOM 777 CD GLU A 48 2.382 -1.333 5.808 1.00 0.00 C ATOM 778 OE1 GLU A 48 1.270 -1.595 6.312 1.00 0.00 O ATOM 779 OE2 GLU A 48 2.896 -0.195 5.838 1.00 0.00 O ATOM 0 H GLU A 48 3.595 -1.881 2.303 1.00 0.00 H new ATOM 0 HA GLU A 48 3.966 -4.413 3.490 1.00 0.00 H new ATOM 0 HB2 GLU A 48 1.719 -2.377 3.533 1.00 0.00 H new ATOM 0 HB3 GLU A 48 1.665 -3.853 4.476 1.00 0.00 H new ATOM 0 HG2 GLU A 48 3.432 -3.196 5.870 1.00 0.00 H new ATOM 0 HG3 GLU A 48 4.068 -2.053 4.704 1.00 0.00 H new ATOM 786 N ILE A 49 1.468 -4.180 1.320 1.00 0.00 N ATOM 787 CA ILE A 49 0.592 -4.956 0.448 1.00 0.00 C ATOM 788 C ILE A 49 1.404 -5.869 -0.469 1.00 0.00 C ATOM 789 O ILE A 49 0.926 -6.917 -0.901 1.00 0.00 O ATOM 790 CB ILE A 49 -0.293 -4.031 -0.417 1.00 0.00 C ATOM 791 CG1 ILE A 49 -1.097 -4.846 -1.432 1.00 0.00 C ATOM 792 CG2 ILE A 49 0.558 -2.993 -1.131 1.00 0.00 C ATOM 793 CD1 ILE A 49 -1.959 -5.909 -0.796 1.00 0.00 C ATOM 0 H ILE A 49 1.347 -3.170 1.246 1.00 0.00 H new ATOM 0 HA ILE A 49 -0.046 -5.564 1.090 1.00 0.00 H new ATOM 0 HB ILE A 49 -0.991 -3.515 0.242 1.00 0.00 H new ATOM 0 HG12 ILE A 49 -1.730 -4.172 -2.009 1.00 0.00 H new ATOM 0 HG13 ILE A 49 -0.410 -5.318 -2.135 1.00 0.00 H new ATOM 0 HG21 ILE A 49 -0.083 -2.351 -1.735 1.00 0.00 H new ATOM 0 HG22 ILE A 49 1.088 -2.388 -0.395 1.00 0.00 H new ATOM 0 HG23 ILE A 49 1.280 -3.495 -1.775 1.00 0.00 H new ATOM 0 HD11 ILE A 49 -2.502 -6.449 -1.572 1.00 0.00 H new ATOM 0 HD12 ILE A 49 -1.329 -6.605 -0.242 1.00 0.00 H new ATOM 0 HD13 ILE A 49 -2.670 -5.442 -0.114 1.00 0.00 H new