USER MOD reduce.3.24.130724 H: found=0, std=0, add=337, rem=0, adj=7 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+ -171:sc= 0 (180deg=-0.0414) USER MOD Single : A 11 GLN : amide:sc= 0.346 K(o=0.35,f=-4.1!) USER MOD Single : A 13 LYS NZ :NH3+ 139:sc= -0.996 (180deg=-4.27!) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 THR OG1 : rot 50:sc= -1.29! 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= -4.03! C(o=-4!,f=-8.2!) USER MOD Single : A 37 LYS NZ :NH3+ -155:sc= -0.385 (180deg=-1.1) USER MOD Single : A 38 THR OG1 : rot 180:sc= 0 USER MOD Single : A 44 THR OG1 : rot -110:sc= 0.791 USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 145 N LEU A 9 -0.427 12.763 -4.188 1.00 0.00 N ATOM 146 CA LEU A 9 -0.673 11.466 -3.564 1.00 0.00 C ATOM 147 C LEU A 9 -1.239 10.471 -4.573 1.00 0.00 C ATOM 148 O LEU A 9 -1.011 9.267 -4.463 1.00 0.00 O ATOM 149 CB LEU A 9 -1.638 11.614 -2.384 1.00 0.00 C ATOM 150 CG LEU A 9 -1.381 12.807 -1.468 1.00 0.00 C ATOM 151 CD1 LEU A 9 -2.621 13.112 -0.649 1.00 0.00 C ATOM 152 CD2 LEU A 9 -0.192 12.531 -0.560 1.00 0.00 C ATOM 0 HA LEU A 9 0.281 11.085 -3.200 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -2.653 11.691 -2.775 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -1.595 10.704 -1.786 1.00 0.00 H new ATOM 0 HG LEU A 9 -1.148 13.678 -2.081 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -2.427 13.965 0.001 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -3.450 13.346 -1.317 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -2.879 12.244 -0.042 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -0.021 13.391 0.087 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -0.397 11.652 0.051 1.00 0.00 H new ATOM 0 HD23 LEU A 9 0.695 12.352 -1.167 1.00 0.00 H new ATOM 164 N LYS A 10 -1.990 10.984 -5.547 1.00 0.00 N ATOM 165 CA LYS A 10 -2.611 10.152 -6.577 1.00 0.00 C ATOM 166 C LYS A 10 -1.683 9.030 -7.045 1.00 0.00 C ATOM 167 O LYS A 10 -2.069 7.863 -7.060 1.00 0.00 O ATOM 168 CB LYS A 10 -3.022 11.014 -7.773 1.00 0.00 C ATOM 169 CG LYS A 10 -3.963 12.151 -7.408 1.00 0.00 C ATOM 170 CD LYS A 10 -3.386 13.505 -7.793 1.00 0.00 C ATOM 171 CE LYS A 10 -4.016 14.038 -9.069 1.00 0.00 C ATOM 172 NZ LYS A 10 -3.830 13.104 -10.214 1.00 0.00 N ATOM 0 H LYS A 10 -2.184 11.981 -5.644 1.00 0.00 H new ATOM 0 HA LYS A 10 -3.494 9.691 -6.134 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -2.127 11.429 -8.236 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -3.503 10.381 -8.519 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -4.920 12.007 -7.910 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -4.160 12.131 -6.336 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -3.549 14.215 -6.982 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -2.308 13.417 -7.928 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -5.081 14.204 -8.906 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -3.576 15.005 -9.314 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -4.136 13.567 -11.093 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -2.826 12.845 -10.291 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -4.398 12.247 -10.058 1.00 0.00 H new ATOM 186 N GLN A 11 -0.460 9.383 -7.427 1.00 0.00 N ATOM 187 CA GLN A 11 0.504 8.389 -7.891 1.00 0.00 C ATOM 188 C GLN A 11 0.676 7.272 -6.863 1.00 0.00 C ATOM 189 O GLN A 11 0.862 6.108 -7.220 1.00 0.00 O ATOM 190 CB GLN A 11 1.855 9.045 -8.183 1.00 0.00 C ATOM 191 CG GLN A 11 2.309 10.017 -7.105 1.00 0.00 C ATOM 192 CD GLN A 11 3.795 9.920 -6.823 1.00 0.00 C ATOM 193 OE1 GLN A 11 4.267 8.941 -6.245 1.00 0.00 O ATOM 194 NE2 GLN A 11 4.542 10.938 -7.233 1.00 0.00 N ATOM 0 H GLN A 11 -0.114 10.342 -7.425 1.00 0.00 H new ATOM 0 HA GLN A 11 0.118 7.953 -8.812 1.00 0.00 H new ATOM 0 HB2 GLN A 11 2.609 8.267 -8.299 1.00 0.00 H new ATOM 0 HB3 GLN A 11 1.794 9.574 -9.134 1.00 0.00 H new ATOM 0 HG2 GLN A 11 2.067 11.034 -7.412 1.00 0.00 H new ATOM 0 HG3 GLN A 11 1.755 9.821 -6.187 1.00 0.00 H new ATOM 0 HE21 GLN A 11 4.109 11.730 -7.708 1.00 0.00 H new ATOM 0 HE22 GLN A 11 5.549 10.929 -7.073 1.00 0.00 H new ATOM 203 N ALA A 12 0.605 7.636 -5.586 1.00 0.00 N ATOM 204 CA ALA A 12 0.750 6.670 -4.506 1.00 0.00 C ATOM 205 C ALA A 12 -0.576 5.982 -4.197 1.00 0.00 C ATOM 206 O ALA A 12 -0.607 4.803 -3.844 1.00 0.00 O ATOM 207 CB ALA A 12 1.293 7.352 -3.263 1.00 0.00 C ATOM 0 H ALA A 12 0.448 8.595 -5.275 1.00 0.00 H new ATOM 0 HA ALA A 12 1.456 5.905 -4.829 1.00 0.00 H new ATOM 0 HB1 ALA A 12 1.397 6.620 -2.462 1.00 0.00 H new ATOM 0 HB2 ALA A 12 2.267 7.789 -3.484 1.00 0.00 H new ATOM 0 HB3 ALA A 12 0.605 8.137 -2.949 1.00 0.00 H new ATOM 213 N LYS A 13 -1.674 6.718 -4.340 1.00 0.00 N ATOM 214 CA LYS A 13 -2.992 6.162 -4.085 1.00 0.00 C ATOM 215 C LYS A 13 -3.241 4.997 -5.042 1.00 0.00 C ATOM 216 O LYS A 13 -3.838 3.985 -4.673 1.00 0.00 O ATOM 217 CB LYS A 13 -4.064 7.264 -4.210 1.00 0.00 C ATOM 218 CG LYS A 13 -5.225 6.942 -5.143 1.00 0.00 C ATOM 219 CD LYS A 13 -4.916 7.363 -6.569 1.00 0.00 C ATOM 220 CE LYS A 13 -5.981 6.880 -7.540 1.00 0.00 C ATOM 221 NZ LYS A 13 -5.968 5.399 -7.693 1.00 0.00 N ATOM 0 H LYS A 13 -1.674 7.696 -4.630 1.00 0.00 H new ATOM 0 HA LYS A 13 -3.049 5.776 -3.067 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -4.464 7.472 -3.218 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -3.583 8.178 -4.558 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -5.433 5.872 -5.114 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -6.125 7.451 -4.797 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -4.842 8.449 -6.620 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -3.946 6.964 -6.864 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -6.962 7.199 -7.189 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -5.823 7.346 -8.513 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -6.945 5.044 -7.722 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -5.481 5.146 -8.576 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -5.469 4.971 -6.887 1.00 0.00 H new ATOM 235 N GLU A 14 -2.753 5.149 -6.271 1.00 0.00 N ATOM 236 CA GLU A 14 -2.893 4.116 -7.287 1.00 0.00 C ATOM 237 C GLU A 14 -1.892 2.998 -7.018 1.00 0.00 C ATOM 238 O GLU A 14 -2.169 1.825 -7.268 1.00 0.00 O ATOM 239 CB GLU A 14 -2.675 4.715 -8.685 1.00 0.00 C ATOM 240 CG GLU A 14 -2.443 3.687 -9.789 1.00 0.00 C ATOM 241 CD GLU A 14 -1.927 4.317 -11.068 1.00 0.00 C ATOM 242 OE1 GLU A 14 -2.342 5.453 -11.379 1.00 0.00 O ATOM 243 OE2 GLU A 14 -1.109 3.674 -11.758 1.00 0.00 O ATOM 0 H GLU A 14 -2.256 5.982 -6.585 1.00 0.00 H new ATOM 0 HA GLU A 14 -3.901 3.703 -7.247 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -3.544 5.319 -8.946 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -1.818 5.388 -8.648 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -1.729 2.940 -9.442 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -3.376 3.164 -9.996 1.00 0.00 H new ATOM 250 N GLU A 15 -0.731 3.377 -6.490 1.00 0.00 N ATOM 251 CA GLU A 15 0.317 2.417 -6.163 1.00 0.00 C ATOM 252 C GLU A 15 -0.256 1.271 -5.334 1.00 0.00 C ATOM 253 O GLU A 15 -0.039 0.096 -5.634 1.00 0.00 O ATOM 254 CB GLU A 15 1.435 3.112 -5.386 1.00 0.00 C ATOM 255 CG GLU A 15 2.631 3.479 -6.241 1.00 0.00 C ATOM 256 CD GLU A 15 3.270 2.271 -6.898 1.00 0.00 C ATOM 257 OE1 GLU A 15 3.118 1.154 -6.363 1.00 0.00 O ATOM 258 OE2 GLU A 15 3.924 2.444 -7.948 1.00 0.00 O ATOM 0 H GLU A 15 -0.493 4.346 -6.279 1.00 0.00 H new ATOM 0 HA GLU A 15 0.723 2.012 -7.090 1.00 0.00 H new ATOM 0 HB2 GLU A 15 1.038 4.016 -4.925 1.00 0.00 H new ATOM 0 HB3 GLU A 15 1.764 2.460 -4.577 1.00 0.00 H new ATOM 0 HG2 GLU A 15 2.320 4.185 -7.011 1.00 0.00 H new ATOM 0 HG3 GLU A 15 3.372 3.987 -5.624 1.00 0.00 H new ATOM 265 N ALA A 16 -0.998 1.632 -4.293 1.00 0.00 N ATOM 266 CA ALA A 16 -1.616 0.649 -3.415 1.00 0.00 C ATOM 267 C ALA A 16 -2.781 -0.045 -4.110 1.00 0.00 C ATOM 268 O ALA A 16 -2.894 -1.269 -4.075 1.00 0.00 O ATOM 269 CB ALA A 16 -2.083 1.314 -2.131 1.00 0.00 C ATOM 0 H ALA A 16 -1.186 2.601 -4.037 1.00 0.00 H new ATOM 0 HA ALA A 16 -0.871 -0.108 -3.168 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -2.544 0.569 -1.482 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -1.229 1.761 -1.621 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -2.812 2.090 -2.367 1.00 0.00 H new ATOM 275 N ILE A 17 -3.647 0.744 -4.742 1.00 0.00 N ATOM 276 CA ILE A 17 -4.805 0.200 -5.445 1.00 0.00 C ATOM 277 C ILE A 17 -4.380 -0.850 -6.471 1.00 0.00 C ATOM 278 O ILE A 17 -5.013 -1.898 -6.598 1.00 0.00 O ATOM 279 CB ILE A 17 -5.617 1.327 -6.139 1.00 0.00 C ATOM 280 CG1 ILE A 17 -6.682 1.869 -5.185 1.00 0.00 C ATOM 281 CG2 ILE A 17 -6.266 0.843 -7.435 1.00 0.00 C ATOM 282 CD1 ILE A 17 -6.872 3.366 -5.276 1.00 0.00 C ATOM 0 H ILE A 17 -3.569 1.760 -4.781 1.00 0.00 H new ATOM 0 HA ILE A 17 -5.444 -0.279 -4.703 1.00 0.00 H new ATOM 0 HB ILE A 17 -4.922 2.126 -6.398 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -7.631 1.377 -5.397 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -6.409 1.607 -4.163 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -6.825 1.661 -7.890 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -5.493 0.504 -8.125 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -6.944 0.018 -7.216 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -7.642 3.678 -4.571 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -5.935 3.867 -5.035 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -7.176 3.633 -6.288 1.00 0.00 H new ATOM 294 N LYS A 18 -3.307 -0.563 -7.201 1.00 0.00 N ATOM 295 CA LYS A 18 -2.806 -1.486 -8.211 1.00 0.00 C ATOM 296 C LYS A 18 -2.331 -2.789 -7.574 1.00 0.00 C ATOM 297 O LYS A 18 -2.680 -3.878 -8.028 1.00 0.00 O ATOM 298 CB LYS A 18 -1.663 -0.842 -9.000 1.00 0.00 C ATOM 299 CG LYS A 18 -1.748 -1.081 -10.498 1.00 0.00 C ATOM 300 CD LYS A 18 -0.425 -1.574 -11.064 1.00 0.00 C ATOM 301 CE LYS A 18 -0.099 -0.899 -12.387 1.00 0.00 C ATOM 302 NZ LYS A 18 1.364 -0.902 -12.666 1.00 0.00 N ATOM 0 H LYS A 18 -2.769 0.299 -7.112 1.00 0.00 H new ATOM 0 HA LYS A 18 -3.624 -1.716 -8.893 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -1.662 0.232 -8.811 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -0.714 -1.231 -8.632 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -2.528 -1.813 -10.706 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -2.036 -0.157 -10.998 1.00 0.00 H new ATOM 0 HD2 LYS A 18 0.374 -1.379 -10.348 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -0.469 -2.654 -11.206 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -0.624 -1.410 -13.194 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -0.463 0.128 -12.370 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 1.545 -0.433 -13.576 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 1.863 -0.392 -11.909 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 1.707 -1.883 -12.708 1.00 0.00 H new ATOM 316 N GLU A 19 -1.530 -2.666 -6.521 1.00 0.00 N ATOM 317 CA GLU A 19 -1.000 -3.828 -5.818 1.00 0.00 C ATOM 318 C GLU A 19 -2.098 -4.561 -5.053 1.00 0.00 C ATOM 319 O GLU A 19 -2.065 -5.784 -4.918 1.00 0.00 O ATOM 320 CB GLU A 19 0.096 -3.384 -4.851 1.00 0.00 C ATOM 321 CG GLU A 19 1.154 -2.512 -5.504 1.00 0.00 C ATOM 322 CD GLU A 19 2.259 -3.321 -6.152 1.00 0.00 C ATOM 323 OE1 GLU A 19 2.430 -4.500 -5.776 1.00 0.00 O ATOM 324 OE2 GLU A 19 2.954 -2.776 -7.035 1.00 0.00 O ATOM 0 H GLU A 19 -1.233 -1.770 -6.135 1.00 0.00 H new ATOM 0 HA GLU A 19 -0.586 -4.515 -6.556 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -0.358 -2.836 -4.025 1.00 0.00 H new ATOM 0 HB3 GLU A 19 0.574 -4.266 -4.424 1.00 0.00 H new ATOM 0 HG2 GLU A 19 0.684 -1.879 -6.256 1.00 0.00 H new ATOM 0 HG3 GLU A 19 1.586 -1.849 -4.754 1.00 0.00 H new ATOM 331 N LEU A 20 -3.062 -3.803 -4.545 1.00 0.00 N ATOM 332 CA LEU A 20 -4.163 -4.373 -3.780 1.00 0.00 C ATOM 333 C LEU A 20 -5.068 -5.239 -4.656 1.00 0.00 C ATOM 334 O LEU A 20 -5.456 -6.339 -4.264 1.00 0.00 O ATOM 335 CB LEU A 20 -4.983 -3.254 -3.128 1.00 0.00 C ATOM 336 CG LEU A 20 -4.746 -3.064 -1.629 1.00 0.00 C ATOM 337 CD1 LEU A 20 -3.386 -2.450 -1.368 1.00 0.00 C ATOM 338 CD2 LEU A 20 -5.846 -2.210 -1.017 1.00 0.00 C ATOM 0 H LEU A 20 -3.103 -2.789 -4.650 1.00 0.00 H new ATOM 0 HA LEU A 20 -3.736 -5.011 -3.006 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -4.759 -2.317 -3.637 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -6.041 -3.459 -3.289 1.00 0.00 H new ATOM 0 HG LEU A 20 -4.769 -4.046 -1.156 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -3.243 -2.326 -0.295 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -2.609 -3.104 -1.764 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -3.326 -1.478 -1.857 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -5.660 -2.086 0.050 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -5.858 -1.232 -1.499 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -6.809 -2.698 -1.163 1.00 0.00 H new ATOM 350 N VAL A 21 -5.406 -4.737 -5.835 1.00 0.00 N ATOM 351 CA VAL A 21 -6.272 -5.467 -6.754 1.00 0.00 C ATOM 352 C VAL A 21 -5.570 -6.699 -7.320 1.00 0.00 C ATOM 353 O VAL A 21 -6.212 -7.701 -7.639 1.00 0.00 O ATOM 354 CB VAL A 21 -6.733 -4.572 -7.921 1.00 0.00 C ATOM 355 CG1 VAL A 21 -7.767 -5.291 -8.772 1.00 0.00 C ATOM 356 CG2 VAL A 21 -7.286 -3.254 -7.399 1.00 0.00 C ATOM 0 H VAL A 21 -5.095 -3.828 -6.179 1.00 0.00 H new ATOM 0 HA VAL A 21 -7.143 -5.783 -6.180 1.00 0.00 H new ATOM 0 HB VAL A 21 -5.869 -4.354 -8.548 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -8.080 -4.642 -9.590 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -7.332 -6.204 -9.179 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -8.632 -5.543 -8.158 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -7.606 -2.636 -8.238 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -8.137 -3.449 -6.747 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -6.511 -2.731 -6.838 1.00 0.00 H new ATOM 366 N ASP A 22 -4.253 -6.610 -7.454 1.00 0.00 N ATOM 367 CA ASP A 22 -3.456 -7.704 -7.999 1.00 0.00 C ATOM 368 C ASP A 22 -3.307 -8.862 -7.010 1.00 0.00 C ATOM 369 O ASP A 22 -3.061 -9.998 -7.416 1.00 0.00 O ATOM 370 CB ASP A 22 -2.074 -7.193 -8.407 1.00 0.00 C ATOM 371 CG ASP A 22 -1.579 -7.829 -9.691 1.00 0.00 C ATOM 372 OD1 ASP A 22 -2.102 -7.475 -10.770 1.00 0.00 O ATOM 373 OD2 ASP A 22 -0.668 -8.679 -9.620 1.00 0.00 O ATOM 0 H ASP A 22 -3.711 -5.787 -7.191 1.00 0.00 H new ATOM 0 HA ASP A 22 -3.984 -8.084 -8.873 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -2.112 -6.111 -8.532 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -1.363 -7.397 -7.606 1.00 0.00 H new ATOM 378 N ALA A 23 -3.434 -8.578 -5.717 1.00 0.00 N ATOM 379 CA ALA A 23 -3.286 -9.624 -4.699 1.00 0.00 C ATOM 380 C ALA A 23 -4.299 -9.478 -3.566 1.00 0.00 C ATOM 381 O ALA A 23 -4.669 -8.367 -3.190 1.00 0.00 O ATOM 382 CB ALA A 23 -1.869 -9.607 -4.134 1.00 0.00 C ATOM 0 H ALA A 23 -3.636 -7.648 -5.349 1.00 0.00 H new ATOM 0 HA ALA A 23 -3.478 -10.580 -5.187 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -1.769 -10.387 -3.379 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -1.155 -9.786 -4.938 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -1.670 -8.636 -3.681 1.00 0.00 H new ATOM 388 N GLY A 24 -4.732 -10.615 -3.011 1.00 0.00 N ATOM 389 CA GLY A 24 -5.681 -10.588 -1.917 1.00 0.00 C ATOM 390 C GLY A 24 -5.274 -9.606 -0.836 1.00 0.00 C ATOM 391 O GLY A 24 -4.221 -9.755 -0.217 1.00 0.00 O ATOM 0 H GLY A 24 -4.440 -11.548 -3.303 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -6.666 -10.320 -2.298 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -5.767 -11.586 -1.487 1.00 0.00 H new ATOM 395 N THR A 25 -6.083 -8.573 -0.647 1.00 0.00 N ATOM 396 CA THR A 25 -5.772 -7.532 0.320 1.00 0.00 C ATOM 397 C THR A 25 -7.019 -7.060 1.076 1.00 0.00 C ATOM 398 O THR A 25 -8.029 -7.762 1.148 1.00 0.00 O ATOM 399 CB THR A 25 -5.166 -6.364 -0.427 1.00 0.00 C ATOM 400 OG1 THR A 25 -4.642 -5.404 0.472 1.00 0.00 O ATOM 401 CG2 THR A 25 -6.173 -5.674 -1.326 1.00 0.00 C ATOM 0 H THR A 25 -6.959 -8.434 -1.151 1.00 0.00 H new ATOM 0 HA THR A 25 -5.078 -7.935 1.057 1.00 0.00 H new ATOM 0 HB THR A 25 -4.368 -6.779 -1.042 1.00 0.00 H new ATOM 0 HG1 THR A 25 -4.067 -5.850 1.128 1.00 0.00 H new ATOM 0 HG21 THR A 25 -5.691 -4.843 -1.841 1.00 0.00 H new ATOM 0 HG22 THR A 25 -6.552 -6.385 -2.060 1.00 0.00 H new ATOM 0 HG23 THR A 25 -7.000 -5.298 -0.724 1.00 0.00 H new ATOM 409 N ALA A 26 -6.928 -5.840 1.612 1.00 0.00 N ATOM 410 CA ALA A 26 -8.025 -5.223 2.342 1.00 0.00 C ATOM 411 C ALA A 26 -8.205 -3.776 1.880 1.00 0.00 C ATOM 412 O ALA A 26 -7.422 -2.903 2.243 1.00 0.00 O ATOM 413 CB ALA A 26 -7.767 -5.279 3.838 1.00 0.00 C ATOM 0 H ALA A 26 -6.092 -5.258 1.549 1.00 0.00 H new ATOM 0 HA ALA A 26 -8.942 -5.775 2.136 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -8.598 -4.813 4.368 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -7.673 -6.318 4.152 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -6.845 -4.746 4.068 1.00 0.00 H new ATOM 419 N GLU A 27 -9.237 -3.549 1.072 1.00 0.00 N ATOM 420 CA GLU A 27 -9.541 -2.220 0.526 1.00 0.00 C ATOM 421 C GLU A 27 -9.213 -1.092 1.507 1.00 0.00 C ATOM 422 O GLU A 27 -8.808 -0.002 1.098 1.00 0.00 O ATOM 423 CB GLU A 27 -11.015 -2.139 0.127 1.00 0.00 C ATOM 424 CG GLU A 27 -11.475 -3.288 -0.759 1.00 0.00 C ATOM 425 CD GLU A 27 -10.557 -3.519 -1.944 1.00 0.00 C ATOM 426 OE1 GLU A 27 -9.389 -3.903 -1.724 1.00 0.00 O ATOM 427 OE2 GLU A 27 -11.006 -3.315 -3.091 1.00 0.00 O ATOM 0 H GLU A 27 -9.888 -4.276 0.775 1.00 0.00 H new ATOM 0 HA GLU A 27 -8.908 -2.086 -0.351 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -11.626 -2.121 1.030 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -11.190 -1.198 -0.394 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -11.530 -4.200 -0.164 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -12.482 -3.082 -1.120 1.00 0.00 H new ATOM 434 N LYS A 28 -9.397 -1.351 2.793 1.00 0.00 N ATOM 435 CA LYS A 28 -9.126 -0.345 3.821 1.00 0.00 C ATOM 436 C LYS A 28 -7.734 0.262 3.681 1.00 0.00 C ATOM 437 O LYS A 28 -7.483 1.368 4.162 1.00 0.00 O ATOM 438 CB LYS A 28 -9.271 -0.954 5.220 1.00 0.00 C ATOM 439 CG LYS A 28 -10.471 -1.882 5.373 1.00 0.00 C ATOM 440 CD LYS A 28 -11.750 -1.230 4.864 1.00 0.00 C ATOM 441 CE LYS A 28 -12.903 -1.437 5.839 1.00 0.00 C ATOM 442 NZ LYS A 28 -12.956 -0.359 6.863 1.00 0.00 N ATOM 0 H LYS A 28 -9.732 -2.245 3.153 1.00 0.00 H new ATOM 0 HA LYS A 28 -9.859 0.450 3.684 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -8.364 -1.508 5.459 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -9.353 -0.148 5.949 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -10.290 -2.806 4.825 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -10.592 -2.152 6.422 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -11.583 -0.163 4.716 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -12.013 -1.649 3.893 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -13.844 -1.464 5.290 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -12.794 -2.403 6.332 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -13.752 -0.533 7.509 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -12.068 -0.350 7.404 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -13.085 0.560 6.393 1.00 0.00 H new ATOM 456 N TYR A 29 -6.822 -0.463 3.036 1.00 0.00 N ATOM 457 CA TYR A 29 -5.450 0.027 2.861 1.00 0.00 C ATOM 458 C TYR A 29 -5.377 1.211 1.898 1.00 0.00 C ATOM 459 O TYR A 29 -4.841 2.262 2.249 1.00 0.00 O ATOM 460 CB TYR A 29 -4.511 -1.089 2.386 1.00 0.00 C ATOM 461 CG TYR A 29 -4.523 -2.306 3.284 1.00 0.00 C ATOM 462 CD1 TYR A 29 -4.203 -2.197 4.629 1.00 0.00 C ATOM 463 CD2 TYR A 29 -4.852 -3.559 2.785 1.00 0.00 C ATOM 464 CE1 TYR A 29 -4.209 -3.303 5.451 1.00 0.00 C ATOM 465 CE2 TYR A 29 -4.860 -4.667 3.598 1.00 0.00 C ATOM 466 CZ TYR A 29 -4.543 -4.541 4.938 1.00 0.00 C ATOM 467 OH TYR A 29 -4.553 -5.647 5.758 1.00 0.00 O ATOM 0 H TYR A 29 -7.001 -1.381 2.629 1.00 0.00 H new ATOM 0 HA TYR A 29 -5.121 0.370 3.842 1.00 0.00 H new ATOM 0 HB2 TYR A 29 -4.795 -1.388 1.377 1.00 0.00 H new ATOM 0 HB3 TYR A 29 -3.495 -0.699 2.328 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -3.945 -1.231 5.038 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -5.106 -3.665 1.741 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -3.953 -3.202 6.495 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -5.113 -5.635 3.191 1.00 0.00 H new ATOM 0 HH TYR A 29 -4.811 -6.437 5.239 1.00 0.00 H new ATOM 477 N PHE A 30 -5.900 1.049 0.683 1.00 0.00 N ATOM 478 CA PHE A 30 -5.856 2.135 -0.293 1.00 0.00 C ATOM 479 C PHE A 30 -6.720 3.309 0.154 1.00 0.00 C ATOM 480 O PHE A 30 -6.483 4.450 -0.245 1.00 0.00 O ATOM 481 CB PHE A 30 -6.259 1.657 -1.697 1.00 0.00 C ATOM 482 CG PHE A 30 -7.727 1.382 -1.883 1.00 0.00 C ATOM 483 CD1 PHE A 30 -8.660 2.407 -1.839 1.00 0.00 C ATOM 484 CD2 PHE A 30 -8.166 0.091 -2.117 1.00 0.00 C ATOM 485 CE1 PHE A 30 -10.004 2.145 -2.021 1.00 0.00 C ATOM 486 CE2 PHE A 30 -9.509 -0.177 -2.300 1.00 0.00 C ATOM 487 CZ PHE A 30 -10.430 0.851 -2.250 1.00 0.00 C ATOM 0 H PHE A 30 -6.350 0.194 0.356 1.00 0.00 H new ATOM 0 HA PHE A 30 -4.823 2.477 -0.350 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -5.952 2.411 -2.422 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -5.703 0.748 -1.927 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -8.332 3.421 -1.661 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -7.450 -0.717 -2.157 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -10.721 2.951 -1.984 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -9.838 -1.189 -2.482 1.00 0.00 H new ATOM 0 HZ PHE A 30 -11.481 0.644 -2.390 1.00 0.00 H new ATOM 497 N LYS A 31 -7.708 3.032 1.000 1.00 0.00 N ATOM 498 CA LYS A 31 -8.586 4.081 1.509 1.00 0.00 C ATOM 499 C LYS A 31 -7.884 4.861 2.614 1.00 0.00 C ATOM 500 O LYS A 31 -8.226 6.010 2.896 1.00 0.00 O ATOM 501 CB LYS A 31 -9.889 3.486 2.052 1.00 0.00 C ATOM 502 CG LYS A 31 -10.421 2.311 1.243 1.00 0.00 C ATOM 503 CD LYS A 31 -11.803 2.600 0.676 1.00 0.00 C ATOM 504 CE LYS A 31 -12.889 1.877 1.457 1.00 0.00 C ATOM 505 NZ LYS A 31 -13.376 2.684 2.610 1.00 0.00 N ATOM 0 H LYS A 31 -7.920 2.096 1.346 1.00 0.00 H new ATOM 0 HA LYS A 31 -8.825 4.753 0.684 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -9.727 3.162 3.080 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -10.649 4.267 2.080 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -9.732 2.088 0.428 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -10.465 1.424 1.875 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -11.990 3.674 0.700 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -11.840 2.293 -0.369 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -13.724 1.651 0.794 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -12.503 0.924 1.819 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -14.115 2.156 3.116 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -12.585 2.878 3.257 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -13.768 3.583 2.264 1.00 0.00 H new ATOM 519 N LEU A 32 -6.904 4.217 3.240 1.00 0.00 N ATOM 520 CA LEU A 32 -6.149 4.828 4.323 1.00 0.00 C ATOM 521 C LEU A 32 -4.964 5.631 3.790 1.00 0.00 C ATOM 522 O LEU A 32 -4.680 6.727 4.273 1.00 0.00 O ATOM 523 CB LEU A 32 -5.661 3.740 5.281 1.00 0.00 C ATOM 524 CG LEU A 32 -6.302 3.768 6.672 1.00 0.00 C ATOM 525 CD1 LEU A 32 -7.052 2.478 6.937 1.00 0.00 C ATOM 526 CD2 LEU A 32 -5.246 4.005 7.743 1.00 0.00 C ATOM 0 H LEU A 32 -6.614 3.266 3.012 1.00 0.00 H new ATOM 0 HA LEU A 32 -6.805 5.518 4.855 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -5.852 2.767 4.829 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -4.581 3.833 5.393 1.00 0.00 H new ATOM 0 HG LEU A 32 -7.015 4.592 6.706 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -7.501 2.515 7.930 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -7.835 2.352 6.189 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -6.360 1.637 6.883 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -5.720 4.022 8.724 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -4.508 3.203 7.710 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -4.752 4.960 7.562 1.00 0.00 H new ATOM 538 N ILE A 33 -4.270 5.077 2.801 1.00 0.00 N ATOM 539 CA ILE A 33 -3.111 5.747 2.220 1.00 0.00 C ATOM 540 C ILE A 33 -3.511 6.996 1.437 1.00 0.00 C ATOM 541 O ILE A 33 -2.873 8.042 1.554 1.00 0.00 O ATOM 542 CB ILE A 33 -2.301 4.808 1.306 1.00 0.00 C ATOM 543 CG1 ILE A 33 -3.221 4.050 0.349 1.00 0.00 C ATOM 544 CG2 ILE A 33 -1.480 3.838 2.141 1.00 0.00 C ATOM 545 CD1 ILE A 33 -2.935 4.335 -1.108 1.00 0.00 C ATOM 0 H ILE A 33 -4.488 4.171 2.387 1.00 0.00 H new ATOM 0 HA ILE A 33 -2.482 6.045 3.059 1.00 0.00 H new ATOM 0 HB ILE A 33 -1.621 5.415 0.708 1.00 0.00 H new ATOM 0 HG12 ILE A 33 -3.119 2.980 0.529 1.00 0.00 H new ATOM 0 HG13 ILE A 33 -4.256 4.313 0.567 1.00 0.00 H new ATOM 0 HG21 ILE A 33 -0.913 3.181 1.482 1.00 0.00 H new ATOM 0 HG22 ILE A 33 -0.792 4.396 2.776 1.00 0.00 H new ATOM 0 HG23 ILE A 33 -2.146 3.241 2.764 1.00 0.00 H new ATOM 0 HD11 ILE A 33 -3.623 3.765 -1.732 1.00 0.00 H new ATOM 0 HD12 ILE A 33 -3.065 5.400 -1.303 1.00 0.00 H new ATOM 0 HD13 ILE A 33 -1.910 4.046 -1.341 1.00 0.00 H new ATOM 557 N ALA A 34 -4.567 6.883 0.642 1.00 0.00 N ATOM 558 CA ALA A 34 -5.046 8.003 -0.159 1.00 0.00 C ATOM 559 C ALA A 34 -5.322 9.240 0.696 1.00 0.00 C ATOM 560 O ALA A 34 -5.324 10.361 0.190 1.00 0.00 O ATOM 561 CB ALA A 34 -6.297 7.599 -0.924 1.00 0.00 C ATOM 0 H ALA A 34 -5.109 6.026 0.534 1.00 0.00 H new ATOM 0 HA ALA A 34 -4.259 8.265 -0.866 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -6.647 8.442 -1.519 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -6.066 6.761 -1.582 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -7.075 7.304 -0.220 1.00 0.00 H new ATOM 567 N ASN A 35 -5.566 9.032 1.988 1.00 0.00 N ATOM 568 CA ASN A 35 -5.855 10.143 2.894 1.00 0.00 C ATOM 569 C ASN A 35 -4.634 10.545 3.727 1.00 0.00 C ATOM 570 O ASN A 35 -4.714 11.458 4.545 1.00 0.00 O ATOM 571 CB ASN A 35 -7.030 9.784 3.813 1.00 0.00 C ATOM 572 CG ASN A 35 -6.678 8.724 4.842 1.00 0.00 C ATOM 573 OD1 ASN A 35 -5.591 8.732 5.418 1.00 0.00 O ATOM 574 ND2 ASN A 35 -7.607 7.806 5.082 1.00 0.00 N ATOM 0 H ASN A 35 -5.570 8.112 2.429 1.00 0.00 H new ATOM 0 HA ASN A 35 -6.124 11.002 2.279 1.00 0.00 H new ATOM 0 HB2 ASN A 35 -7.369 10.683 4.327 1.00 0.00 H new ATOM 0 HB3 ASN A 35 -7.864 9.430 3.206 1.00 0.00 H new ATOM 0 HD21 ASN A 35 -7.432 7.070 5.767 1.00 0.00 H new ATOM 0 HD22 ASN A 35 -8.495 7.836 4.582 1.00 0.00 H new ATOM 581 N ALA A 36 -3.511 9.859 3.525 1.00 0.00 N ATOM 582 CA ALA A 36 -2.288 10.156 4.272 1.00 0.00 C ATOM 583 C ALA A 36 -1.815 11.592 4.052 1.00 0.00 C ATOM 584 O ALA A 36 -1.278 12.213 4.959 1.00 0.00 O ATOM 585 CB ALA A 36 -1.181 9.192 3.881 1.00 0.00 C ATOM 0 H ALA A 36 -3.421 9.097 2.853 1.00 0.00 H new ATOM 0 HA ALA A 36 -2.523 10.037 5.330 1.00 0.00 H new ATOM 0 HB1 ALA A 36 -0.278 9.426 4.445 1.00 0.00 H new ATOM 0 HB2 ALA A 36 -1.493 8.171 4.102 1.00 0.00 H new ATOM 0 HB3 ALA A 36 -0.977 9.286 2.814 1.00 0.00 H new ATOM 591 N LYS A 37 -1.992 12.095 2.832 1.00 0.00 N ATOM 592 CA LYS A 37 -1.559 13.444 2.479 1.00 0.00 C ATOM 593 C LYS A 37 -0.046 13.493 2.272 1.00 0.00 C ATOM 594 O LYS A 37 0.533 14.560 2.084 1.00 0.00 O ATOM 595 CB LYS A 37 -1.969 14.454 3.551 1.00 0.00 C ATOM 596 CG LYS A 37 -3.417 14.325 3.993 1.00 0.00 C ATOM 597 CD LYS A 37 -4.376 14.713 2.880 1.00 0.00 C ATOM 598 CE LYS A 37 -4.465 16.217 2.715 1.00 0.00 C ATOM 599 NZ LYS A 37 -4.635 16.908 4.024 1.00 0.00 N ATOM 0 H LYS A 37 -2.435 11.585 2.068 1.00 0.00 H new ATOM 0 HA LYS A 37 -2.052 13.712 1.544 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -1.322 14.331 4.419 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -1.804 15.462 3.170 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -3.614 13.299 4.303 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -3.591 14.959 4.862 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -4.047 14.263 1.943 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -5.366 14.312 3.096 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -3.563 16.583 2.225 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -5.303 16.462 2.063 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -5.102 17.825 3.874 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -5.219 16.321 4.653 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -3.703 17.061 4.459 1.00 0.00 H new ATOM 613 N THR A 38 0.587 12.322 2.291 1.00 0.00 N ATOM 614 CA THR A 38 2.027 12.220 2.091 1.00 0.00 C ATOM 615 C THR A 38 2.348 11.053 1.165 1.00 0.00 C ATOM 616 O THR A 38 1.733 9.991 1.255 1.00 0.00 O ATOM 617 CB THR A 38 2.743 12.040 3.429 1.00 0.00 C ATOM 618 OG1 THR A 38 2.169 10.974 4.165 1.00 0.00 O ATOM 619 CG2 THR A 38 2.702 13.276 4.302 1.00 0.00 C ATOM 0 H THR A 38 0.121 11.428 2.444 1.00 0.00 H new ATOM 0 HA THR A 38 2.378 13.144 1.631 1.00 0.00 H new ATOM 0 HB THR A 38 3.782 11.830 3.175 1.00 0.00 H new ATOM 0 HG1 THR A 38 2.642 10.873 5.017 1.00 0.00 H new ATOM 0 HG21 THR A 38 3.228 13.079 5.236 1.00 0.00 H new ATOM 0 HG22 THR A 38 3.183 14.105 3.782 1.00 0.00 H new ATOM 0 HG23 THR A 38 1.665 13.535 4.517 1.00 0.00 H new ATOM 627 N VAL A 39 3.305 11.258 0.268 1.00 0.00 N ATOM 628 CA VAL A 39 3.690 10.220 -0.679 1.00 0.00 C ATOM 629 C VAL A 39 4.424 9.073 0.012 1.00 0.00 C ATOM 630 O VAL A 39 4.102 7.904 -0.199 1.00 0.00 O ATOM 631 CB VAL A 39 4.576 10.784 -1.808 1.00 0.00 C ATOM 632 CG1 VAL A 39 3.799 11.792 -2.643 1.00 0.00 C ATOM 633 CG2 VAL A 39 5.840 11.413 -1.239 1.00 0.00 C ATOM 0 H VAL A 39 3.827 12.130 0.177 1.00 0.00 H new ATOM 0 HA VAL A 39 2.766 9.838 -1.112 1.00 0.00 H new ATOM 0 HB VAL A 39 4.872 9.959 -2.456 1.00 0.00 H new ATOM 0 HG11 VAL A 39 4.440 12.180 -3.435 1.00 0.00 H new ATOM 0 HG12 VAL A 39 2.930 11.305 -3.085 1.00 0.00 H new ATOM 0 HG13 VAL A 39 3.470 12.614 -2.008 1.00 0.00 H new ATOM 0 HG21 VAL A 39 6.450 11.804 -2.053 1.00 0.00 H new ATOM 0 HG22 VAL A 39 5.570 12.226 -0.565 1.00 0.00 H new ATOM 0 HG23 VAL A 39 6.406 10.660 -0.691 1.00 0.00 H new ATOM 643 N GLU A 40 5.408 9.409 0.837 1.00 0.00 N ATOM 644 CA GLU A 40 6.182 8.400 1.552 1.00 0.00 C ATOM 645 C GLU A 40 5.282 7.528 2.425 1.00 0.00 C ATOM 646 O GLU A 40 5.622 6.386 2.732 1.00 0.00 O ATOM 647 CB GLU A 40 7.255 9.066 2.414 1.00 0.00 C ATOM 648 CG GLU A 40 8.197 9.964 1.628 1.00 0.00 C ATOM 649 CD GLU A 40 9.657 9.634 1.871 1.00 0.00 C ATOM 650 OE1 GLU A 40 10.062 9.567 3.050 1.00 0.00 O ATOM 651 OE2 GLU A 40 10.394 9.439 0.881 1.00 0.00 O ATOM 0 H GLU A 40 5.689 10.371 1.028 1.00 0.00 H new ATOM 0 HA GLU A 40 6.662 7.761 0.811 1.00 0.00 H new ATOM 0 HB2 GLU A 40 6.770 9.655 3.192 1.00 0.00 H new ATOM 0 HB3 GLU A 40 7.837 8.293 2.916 1.00 0.00 H new ATOM 0 HG2 GLU A 40 7.979 9.870 0.564 1.00 0.00 H new ATOM 0 HG3 GLU A 40 8.013 11.003 1.900 1.00 0.00 H new ATOM 658 N GLY A 41 4.136 8.072 2.820 1.00 0.00 N ATOM 659 CA GLY A 41 3.210 7.328 3.655 1.00 0.00 C ATOM 660 C GLY A 41 2.420 6.304 2.870 1.00 0.00 C ATOM 661 O GLY A 41 2.226 5.175 3.321 1.00 0.00 O ATOM 0 H GLY A 41 3.831 9.015 2.577 1.00 0.00 H new ATOM 0 HA2 GLY A 41 3.764 6.826 4.448 1.00 0.00 H new ATOM 0 HA3 GLY A 41 2.522 8.022 4.137 1.00 0.00 H new ATOM 665 N VAL A 42 1.960 6.705 1.693 1.00 0.00 N ATOM 666 CA VAL A 42 1.182 5.825 0.834 1.00 0.00 C ATOM 667 C VAL A 42 2.059 4.747 0.209 1.00 0.00 C ATOM 668 O VAL A 42 1.701 3.569 0.202 1.00 0.00 O ATOM 669 CB VAL A 42 0.488 6.619 -0.288 1.00 0.00 C ATOM 670 CG1 VAL A 42 -0.190 5.681 -1.276 1.00 0.00 C ATOM 671 CG2 VAL A 42 -0.513 7.604 0.297 1.00 0.00 C ATOM 0 H VAL A 42 2.113 7.638 1.311 1.00 0.00 H new ATOM 0 HA VAL A 42 0.427 5.352 1.462 1.00 0.00 H new ATOM 0 HB VAL A 42 1.248 7.183 -0.828 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -0.673 6.265 -2.059 1.00 0.00 H new ATOM 0 HG12 VAL A 42 0.555 5.022 -1.722 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -0.938 5.083 -0.755 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -0.994 8.157 -0.510 1.00 0.00 H new ATOM 0 HG22 VAL A 42 -1.268 7.061 0.865 1.00 0.00 H new ATOM 0 HG23 VAL A 42 0.005 8.301 0.956 1.00 0.00 H new ATOM 681 N TRP A 43 3.201 5.157 -0.330 1.00 0.00 N ATOM 682 CA TRP A 43 4.115 4.220 -0.970 1.00 0.00 C ATOM 683 C TRP A 43 4.607 3.176 0.027 1.00 0.00 C ATOM 684 O TRP A 43 4.744 1.999 -0.312 1.00 0.00 O ATOM 685 CB TRP A 43 5.297 4.971 -1.597 1.00 0.00 C ATOM 686 CG TRP A 43 4.956 5.607 -2.916 1.00 0.00 C ATOM 687 CD1 TRP A 43 4.365 6.824 -3.115 1.00 0.00 C ATOM 688 CD2 TRP A 43 5.175 5.054 -4.220 1.00 0.00 C ATOM 689 NE1 TRP A 43 4.217 7.065 -4.459 1.00 0.00 N ATOM 690 CE2 TRP A 43 4.705 5.994 -5.157 1.00 0.00 C ATOM 691 CE3 TRP A 43 5.727 3.858 -4.688 1.00 0.00 C ATOM 692 CZ2 TRP A 43 4.768 5.775 -6.530 1.00 0.00 C ATOM 693 CZ3 TRP A 43 5.789 3.642 -6.053 1.00 0.00 C ATOM 694 CH2 TRP A 43 5.311 4.597 -6.959 1.00 0.00 C ATOM 0 H TRP A 43 3.515 6.127 -0.337 1.00 0.00 H new ATOM 0 HA TRP A 43 3.576 3.701 -1.763 1.00 0.00 H new ATOM 0 HB2 TRP A 43 5.638 5.742 -0.906 1.00 0.00 H new ATOM 0 HB3 TRP A 43 6.127 4.278 -1.738 1.00 0.00 H new ATOM 0 HD1 TRP A 43 4.059 7.498 -2.329 1.00 0.00 H new ATOM 0 HE1 TRP A 43 3.810 7.905 -4.870 1.00 0.00 H new ATOM 0 HE3 TRP A 43 6.098 3.116 -3.997 1.00 0.00 H new ATOM 0 HZ2 TRP A 43 4.401 6.510 -7.231 1.00 0.00 H new ATOM 0 HZ3 TRP A 43 6.213 2.722 -6.426 1.00 0.00 H new ATOM 0 HH2 TRP A 43 5.373 4.398 -8.019 1.00 0.00 H new ATOM 705 N THR A 44 4.858 3.603 1.262 1.00 0.00 N ATOM 706 CA THR A 44 5.317 2.686 2.300 1.00 0.00 C ATOM 707 C THR A 44 4.245 1.642 2.590 1.00 0.00 C ATOM 708 O THR A 44 4.513 0.439 2.584 1.00 0.00 O ATOM 709 CB THR A 44 5.666 3.446 3.582 1.00 0.00 C ATOM 710 OG1 THR A 44 4.661 4.395 3.898 1.00 0.00 O ATOM 711 CG2 THR A 44 6.990 4.177 3.504 1.00 0.00 C ATOM 0 H THR A 44 4.752 4.571 1.566 1.00 0.00 H new ATOM 0 HA THR A 44 6.216 2.185 1.940 1.00 0.00 H new ATOM 0 HB THR A 44 5.739 2.683 4.357 1.00 0.00 H new ATOM 0 HG1 THR A 44 5.012 5.300 3.763 1.00 0.00 H new ATOM 0 HG21 THR A 44 7.176 4.694 4.445 1.00 0.00 H new ATOM 0 HG22 THR A 44 7.791 3.461 3.319 1.00 0.00 H new ATOM 0 HG23 THR A 44 6.958 4.903 2.691 1.00 0.00 H new ATOM 719 N LEU A 45 3.024 2.113 2.830 1.00 0.00 N ATOM 720 CA LEU A 45 1.905 1.221 3.108 1.00 0.00 C ATOM 721 C LEU A 45 1.743 0.211 1.978 1.00 0.00 C ATOM 722 O LEU A 45 1.443 -0.959 2.214 1.00 0.00 O ATOM 723 CB LEU A 45 0.614 2.025 3.289 1.00 0.00 C ATOM 724 CG LEU A 45 0.106 2.117 4.731 1.00 0.00 C ATOM 725 CD1 LEU A 45 0.553 3.419 5.375 1.00 0.00 C ATOM 726 CD2 LEU A 45 -1.409 1.983 4.777 1.00 0.00 C ATOM 0 H LEU A 45 2.786 3.105 2.837 1.00 0.00 H new ATOM 0 HA LEU A 45 2.111 0.682 4.033 1.00 0.00 H new ATOM 0 HB2 LEU A 45 0.777 3.035 2.912 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -0.165 1.576 2.673 1.00 0.00 H new ATOM 0 HG LEU A 45 0.537 1.292 5.299 1.00 0.00 H new ATOM 0 HD11 LEU A 45 0.182 3.465 6.399 1.00 0.00 H new ATOM 0 HD12 LEU A 45 1.642 3.467 5.381 1.00 0.00 H new ATOM 0 HD13 LEU A 45 0.156 4.261 4.807 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -1.749 2.051 5.810 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -1.863 2.783 4.192 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -1.702 1.019 4.362 1.00 0.00 H new ATOM 737 N LYS A 46 1.960 0.672 0.749 1.00 0.00 N ATOM 738 CA LYS A 46 1.854 -0.190 -0.423 1.00 0.00 C ATOM 739 C LYS A 46 2.792 -1.382 -0.286 1.00 0.00 C ATOM 740 O LYS A 46 2.403 -2.526 -0.529 1.00 0.00 O ATOM 741 CB LYS A 46 2.184 0.595 -1.693 1.00 0.00 C ATOM 742 CG LYS A 46 2.066 -0.227 -2.966 1.00 0.00 C ATOM 743 CD LYS A 46 3.425 -0.475 -3.601 1.00 0.00 C ATOM 744 CE LYS A 46 3.947 -1.866 -3.276 1.00 0.00 C ATOM 745 NZ LYS A 46 5.099 -2.243 -4.140 1.00 0.00 N ATOM 0 H LYS A 46 2.210 1.638 0.540 1.00 0.00 H new ATOM 0 HA LYS A 46 0.829 -0.554 -0.494 1.00 0.00 H new ATOM 0 HB2 LYS A 46 1.517 1.454 -1.762 1.00 0.00 H new ATOM 0 HB3 LYS A 46 3.199 0.985 -1.615 1.00 0.00 H new ATOM 0 HG2 LYS A 46 1.590 -1.181 -2.741 1.00 0.00 H new ATOM 0 HG3 LYS A 46 1.421 0.291 -3.676 1.00 0.00 H new ATOM 0 HD2 LYS A 46 3.350 -0.357 -4.682 1.00 0.00 H new ATOM 0 HD3 LYS A 46 4.135 0.273 -3.247 1.00 0.00 H new ATOM 0 HE2 LYS A 46 4.250 -1.905 -2.230 1.00 0.00 H new ATOM 0 HE3 LYS A 46 3.145 -2.593 -3.403 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 5.425 -3.198 -3.887 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 4.804 -2.231 -5.137 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 5.874 -1.564 -4.001 1.00 0.00 H new ATOM 759 N ASP A 47 4.028 -1.107 0.123 1.00 0.00 N ATOM 760 CA ASP A 47 5.018 -2.158 0.312 1.00 0.00 C ATOM 761 C ASP A 47 4.510 -3.181 1.320 1.00 0.00 C ATOM 762 O ASP A 47 4.821 -4.369 1.231 1.00 0.00 O ATOM 763 CB ASP A 47 6.345 -1.564 0.790 1.00 0.00 C ATOM 764 CG ASP A 47 7.469 -2.582 0.786 1.00 0.00 C ATOM 765 OD1 ASP A 47 7.441 -3.500 1.631 1.00 0.00 O ATOM 766 OD2 ASP A 47 8.377 -2.459 -0.063 1.00 0.00 O ATOM 0 H ASP A 47 4.365 -0.167 0.329 1.00 0.00 H new ATOM 0 HA ASP A 47 5.184 -2.654 -0.644 1.00 0.00 H new ATOM 0 HB2 ASP A 47 6.616 -0.725 0.149 1.00 0.00 H new ATOM 0 HB3 ASP A 47 6.221 -1.168 1.798 1.00 0.00 H new ATOM 771 N GLU A 48 3.711 -2.708 2.273 1.00 0.00 N ATOM 772 CA GLU A 48 3.140 -3.577 3.294 1.00 0.00 C ATOM 773 C GLU A 48 2.084 -4.498 2.686 1.00 0.00 C ATOM 774 O GLU A 48 1.797 -5.568 3.220 1.00 0.00 O ATOM 775 CB GLU A 48 2.527 -2.742 4.421 1.00 0.00 C ATOM 776 CG GLU A 48 3.052 -3.105 5.801 1.00 0.00 C ATOM 777 CD GLU A 48 2.945 -1.956 6.785 1.00 0.00 C ATOM 778 OE1 GLU A 48 1.815 -1.650 7.219 1.00 0.00 O ATOM 779 OE2 GLU A 48 3.991 -1.362 7.121 1.00 0.00 O ATOM 0 H GLU A 48 3.445 -1.727 2.358 1.00 0.00 H new ATOM 0 HA GLU A 48 3.939 -4.192 3.708 1.00 0.00 H new ATOM 0 HB2 GLU A 48 2.727 -1.688 4.231 1.00 0.00 H new ATOM 0 HB3 GLU A 48 1.444 -2.868 4.408 1.00 0.00 H new ATOM 0 HG2 GLU A 48 2.495 -3.960 6.184 1.00 0.00 H new ATOM 0 HG3 GLU A 48 4.094 -3.414 5.720 1.00 0.00 H new ATOM 786 N ILE A 49 1.511 -4.074 1.562 1.00 0.00 N ATOM 787 CA ILE A 49 0.492 -4.860 0.875 1.00 0.00 C ATOM 788 C ILE A 49 1.127 -5.989 0.070 1.00 0.00 C ATOM 789 O ILE A 49 0.520 -7.042 -0.127 1.00 0.00 O ATOM 790 CB ILE A 49 -0.349 -3.985 -0.072 1.00 0.00 C ATOM 791 CG1 ILE A 49 -0.790 -2.704 0.639 1.00 0.00 C ATOM 792 CG2 ILE A 49 -1.553 -4.764 -0.581 1.00 0.00 C ATOM 793 CD1 ILE A 49 -1.734 -2.946 1.798 1.00 0.00 C ATOM 0 H ILE A 49 1.736 -3.189 1.108 1.00 0.00 H new ATOM 0 HA ILE A 49 -0.158 -5.279 1.643 1.00 0.00 H new ATOM 0 HB ILE A 49 0.264 -3.706 -0.929 1.00 0.00 H new ATOM 0 HG12 ILE A 49 0.093 -2.179 1.004 1.00 0.00 H new ATOM 0 HG13 ILE A 49 -1.276 -2.047 -0.083 1.00 0.00 H new ATOM 0 HG21 ILE A 49 -2.139 -4.133 -1.249 1.00 0.00 H new ATOM 0 HG22 ILE A 49 -1.213 -5.647 -1.121 1.00 0.00 H new ATOM 0 HG23 ILE A 49 -2.171 -5.071 0.263 1.00 0.00 H new ATOM 0 HD11 ILE A 49 -2.003 -1.993 2.253 1.00 0.00 H new ATOM 0 HD12 ILE A 49 -2.634 -3.443 1.436 1.00 0.00 H new ATOM 0 HD13 ILE A 49 -1.245 -3.577 2.540 1.00 0.00 H new