USER MOD reduce.3.24.130724 H: found=0, std=0, add=370, rem=0, adj=8 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= -0.175 K(o=-0.17,f=-2.4!) USER MOD Single : A 13 LYS NZ :NH3+ 165:sc= -0.771 (180deg=-1.31) USER MOD Single : A 18 LYS NZ :NH3+ -115:sc= 0.358 (180deg=-0.00148) 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= -0.268 X(o=-0.27,f=-0.27) USER MOD Single : A 37 LYS NZ :NH3+ 179:sc= 0 (180deg=-0.00113) USER MOD Single : A 38 THR OG1 : rot 180:sc= 0 USER MOD Single : A 44 THR OG1 : rot 85:sc= 1.14 USER MOD Single : A 46 LYS NZ :NH3+ -150:sc= -0.254 (180deg=-1.81) USER MOD Single : A 51 THR OG1 : rot 78:sc= 0.589 USER MOD ----------------------------------------------------------------- ATOM 145 N LEU A 9 3.444 4.725 1.024 1.00 0.00 N ATOM 146 CA LEU A 9 4.066 3.526 0.488 1.00 0.00 C ATOM 147 C LEU A 9 4.754 2.734 1.595 1.00 0.00 C ATOM 148 O LEU A 9 4.566 1.525 1.720 1.00 0.00 O ATOM 149 CB LEU A 9 5.085 3.920 -0.576 1.00 0.00 C ATOM 150 CG LEU A 9 5.831 2.761 -1.227 1.00 0.00 C ATOM 151 CD1 LEU A 9 6.170 3.106 -2.667 1.00 0.00 C ATOM 152 CD2 LEU A 9 7.091 2.429 -0.439 1.00 0.00 C ATOM 0 HA LEU A 9 3.294 2.896 0.045 1.00 0.00 H new ATOM 0 HB2 LEU A 9 4.572 4.483 -1.355 1.00 0.00 H new ATOM 0 HB3 LEU A 9 5.815 4.592 -0.125 1.00 0.00 H new ATOM 0 HG LEU A 9 5.189 1.880 -1.223 1.00 0.00 H new ATOM 0 HD11 LEU A 9 6.703 2.273 -3.125 1.00 0.00 H new ATOM 0 HD12 LEU A 9 5.251 3.298 -3.221 1.00 0.00 H new ATOM 0 HD13 LEU A 9 6.800 3.996 -2.689 1.00 0.00 H new ATOM 0 HD21 LEU A 9 7.611 1.599 -0.918 1.00 0.00 H new ATOM 0 HD22 LEU A 9 7.745 3.301 -0.413 1.00 0.00 H new ATOM 0 HD23 LEU A 9 6.820 2.149 0.579 1.00 0.00 H new ATOM 164 N LYS A 10 5.550 3.434 2.396 1.00 0.00 N ATOM 165 CA LYS A 10 6.273 2.817 3.501 1.00 0.00 C ATOM 166 C LYS A 10 5.327 2.020 4.389 1.00 0.00 C ATOM 167 O LYS A 10 5.699 0.984 4.939 1.00 0.00 O ATOM 168 CB LYS A 10 6.987 3.888 4.329 1.00 0.00 C ATOM 169 CG LYS A 10 8.448 4.077 3.948 1.00 0.00 C ATOM 170 CD LYS A 10 9.361 3.974 5.160 1.00 0.00 C ATOM 171 CE LYS A 10 10.657 3.250 4.827 1.00 0.00 C ATOM 172 NZ LYS A 10 11.826 4.173 4.837 1.00 0.00 N ATOM 0 H LYS A 10 5.711 4.436 2.299 1.00 0.00 H new ATOM 0 HA LYS A 10 7.014 2.134 3.084 1.00 0.00 H new ATOM 0 HB2 LYS A 10 6.463 4.837 4.210 1.00 0.00 H new ATOM 0 HB3 LYS A 10 6.927 3.620 5.384 1.00 0.00 H new ATOM 0 HG2 LYS A 10 8.733 3.325 3.212 1.00 0.00 H new ATOM 0 HG3 LYS A 10 8.578 5.051 3.475 1.00 0.00 H new ATOM 0 HD2 LYS A 10 9.587 4.973 5.531 1.00 0.00 H new ATOM 0 HD3 LYS A 10 8.844 3.446 5.961 1.00 0.00 H new ATOM 0 HE2 LYS A 10 10.821 2.449 5.547 1.00 0.00 H new ATOM 0 HE3 LYS A 10 10.571 2.784 3.846 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 12.690 3.642 4.606 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 11.682 4.924 4.132 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 11.924 4.599 5.781 1.00 0.00 H new ATOM 186 N GLN A 11 4.099 2.509 4.519 1.00 0.00 N ATOM 187 CA GLN A 11 3.094 1.841 5.337 1.00 0.00 C ATOM 188 C GLN A 11 2.313 0.827 4.512 1.00 0.00 C ATOM 189 O GLN A 11 1.850 -0.188 5.031 1.00 0.00 O ATOM 190 CB GLN A 11 2.143 2.869 5.953 1.00 0.00 C ATOM 191 CG GLN A 11 2.301 3.021 7.458 1.00 0.00 C ATOM 192 CD GLN A 11 0.992 3.348 8.151 1.00 0.00 C ATOM 193 OE1 GLN A 11 -0.071 3.341 7.531 1.00 0.00 O ATOM 194 NE2 GLN A 11 1.065 3.640 9.445 1.00 0.00 N ATOM 0 H GLN A 11 3.776 3.365 4.069 1.00 0.00 H new ATOM 0 HA GLN A 11 3.604 1.309 6.140 1.00 0.00 H new ATOM 0 HB2 GLN A 11 2.311 3.836 5.479 1.00 0.00 H new ATOM 0 HB3 GLN A 11 1.116 2.579 5.732 1.00 0.00 H new ATOM 0 HG2 GLN A 11 2.707 2.098 7.872 1.00 0.00 H new ATOM 0 HG3 GLN A 11 3.025 3.809 7.666 1.00 0.00 H new ATOM 0 HE21 GLN A 11 1.968 3.634 9.919 1.00 0.00 H new ATOM 0 HE22 GLN A 11 0.218 3.870 9.964 1.00 0.00 H new ATOM 203 N ALA A 12 2.182 1.099 3.221 1.00 0.00 N ATOM 204 CA ALA A 12 1.473 0.201 2.327 1.00 0.00 C ATOM 205 C ALA A 12 2.179 -1.147 2.273 1.00 0.00 C ATOM 206 O ALA A 12 1.537 -2.196 2.221 1.00 0.00 O ATOM 207 CB ALA A 12 1.369 0.810 0.935 1.00 0.00 C ATOM 0 H ALA A 12 2.558 1.934 2.772 1.00 0.00 H new ATOM 0 HA ALA A 12 0.463 0.049 2.708 1.00 0.00 H new ATOM 0 HB1 ALA A 12 0.835 0.125 0.277 1.00 0.00 H new ATOM 0 HB2 ALA A 12 0.828 1.755 0.991 1.00 0.00 H new ATOM 0 HB3 ALA A 12 2.369 0.987 0.540 1.00 0.00 H new ATOM 213 N LYS A 13 3.507 -1.104 2.293 1.00 0.00 N ATOM 214 CA LYS A 13 4.310 -2.319 2.253 1.00 0.00 C ATOM 215 C LYS A 13 4.498 -2.900 3.657 1.00 0.00 C ATOM 216 O LYS A 13 4.519 -4.118 3.828 1.00 0.00 O ATOM 217 CB LYS A 13 5.657 -2.061 1.552 1.00 0.00 C ATOM 218 CG LYS A 13 6.820 -1.687 2.463 1.00 0.00 C ATOM 219 CD LYS A 13 7.137 -0.210 2.339 1.00 0.00 C ATOM 220 CE LYS A 13 8.553 0.101 2.798 1.00 0.00 C ATOM 221 NZ LYS A 13 9.199 1.135 1.942 1.00 0.00 N ATOM 0 H LYS A 13 4.049 -0.241 2.337 1.00 0.00 H new ATOM 0 HA LYS A 13 3.775 -3.065 1.666 1.00 0.00 H new ATOM 0 HB2 LYS A 13 5.931 -2.956 0.994 1.00 0.00 H new ATOM 0 HB3 LYS A 13 5.519 -1.261 0.824 1.00 0.00 H new ATOM 0 HG2 LYS A 13 6.571 -1.926 3.497 1.00 0.00 H new ATOM 0 HG3 LYS A 13 7.699 -2.277 2.202 1.00 0.00 H new ATOM 0 HD2 LYS A 13 7.013 0.103 1.302 1.00 0.00 H new ATOM 0 HD3 LYS A 13 6.427 0.366 2.933 1.00 0.00 H new ATOM 0 HE2 LYS A 13 8.532 0.446 3.832 1.00 0.00 H new ATOM 0 HE3 LYS A 13 9.150 -0.811 2.779 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 10.045 1.503 2.421 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 9.473 0.711 1.033 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 8.530 1.914 1.774 1.00 0.00 H new ATOM 235 N GLU A 14 4.619 -2.031 4.662 1.00 0.00 N ATOM 236 CA GLU A 14 4.783 -2.490 6.039 1.00 0.00 C ATOM 237 C GLU A 14 3.576 -3.333 6.439 1.00 0.00 C ATOM 238 O GLU A 14 3.711 -4.400 7.046 1.00 0.00 O ATOM 239 CB GLU A 14 4.973 -1.298 6.995 1.00 0.00 C ATOM 240 CG GLU A 14 3.687 -0.750 7.599 1.00 0.00 C ATOM 241 CD GLU A 14 3.211 -1.552 8.795 1.00 0.00 C ATOM 242 OE1 GLU A 14 3.810 -2.613 9.077 1.00 0.00 O ATOM 243 OE2 GLU A 14 2.238 -1.122 9.449 1.00 0.00 O ATOM 0 H GLU A 14 4.607 -1.017 4.549 1.00 0.00 H new ATOM 0 HA GLU A 14 5.680 -3.106 6.108 1.00 0.00 H new ATOM 0 HB2 GLU A 14 5.637 -1.602 7.804 1.00 0.00 H new ATOM 0 HB3 GLU A 14 5.475 -0.495 6.456 1.00 0.00 H new ATOM 0 HG2 GLU A 14 3.845 0.285 7.901 1.00 0.00 H new ATOM 0 HG3 GLU A 14 2.907 -0.744 6.838 1.00 0.00 H new ATOM 250 N GLU A 15 2.399 -2.864 6.052 1.00 0.00 N ATOM 251 CA GLU A 15 1.168 -3.582 6.320 1.00 0.00 C ATOM 252 C GLU A 15 1.107 -4.806 5.421 1.00 0.00 C ATOM 253 O GLU A 15 0.543 -5.839 5.781 1.00 0.00 O ATOM 254 CB GLU A 15 -0.043 -2.683 6.064 1.00 0.00 C ATOM 255 CG GLU A 15 -1.350 -3.261 6.579 1.00 0.00 C ATOM 256 CD GLU A 15 -1.744 -2.701 7.931 1.00 0.00 C ATOM 257 OE1 GLU A 15 -0.847 -2.512 8.779 1.00 0.00 O ATOM 258 OE2 GLU A 15 -2.950 -2.450 8.140 1.00 0.00 O ATOM 0 H GLU A 15 2.273 -1.985 5.549 1.00 0.00 H new ATOM 0 HA GLU A 15 1.149 -3.889 7.366 1.00 0.00 H new ATOM 0 HB2 GLU A 15 0.127 -1.715 6.536 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -0.132 -2.504 4.992 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -2.142 -3.054 5.860 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -1.260 -4.345 6.651 1.00 0.00 H new ATOM 265 N ALA A 16 1.709 -4.670 4.241 1.00 0.00 N ATOM 266 CA ALA A 16 1.748 -5.747 3.269 1.00 0.00 C ATOM 267 C ALA A 16 2.628 -6.891 3.752 1.00 0.00 C ATOM 268 O ALA A 16 2.226 -8.053 3.698 1.00 0.00 O ATOM 269 CB ALA A 16 2.238 -5.228 1.931 1.00 0.00 C ATOM 0 H ALA A 16 2.178 -3.816 3.939 1.00 0.00 H new ATOM 0 HA ALA A 16 0.736 -6.132 3.148 1.00 0.00 H new ATOM 0 HB1 ALA A 16 2.263 -6.046 1.211 1.00 0.00 H new ATOM 0 HB2 ALA A 16 1.564 -4.450 1.574 1.00 0.00 H new ATOM 0 HB3 ALA A 16 3.240 -4.815 2.046 1.00 0.00 H new ATOM 275 N ILE A 17 3.825 -6.565 4.240 1.00 0.00 N ATOM 276 CA ILE A 17 4.726 -7.592 4.742 1.00 0.00 C ATOM 277 C ILE A 17 4.027 -8.372 5.842 1.00 0.00 C ATOM 278 O ILE A 17 4.123 -9.596 5.913 1.00 0.00 O ATOM 279 CB ILE A 17 6.054 -7.001 5.267 1.00 0.00 C ATOM 280 CG1 ILE A 17 6.960 -8.112 5.816 1.00 0.00 C ATOM 281 CG2 ILE A 17 5.795 -5.947 6.329 1.00 0.00 C ATOM 282 CD1 ILE A 17 8.280 -8.243 5.086 1.00 0.00 C ATOM 0 H ILE A 17 4.186 -5.613 4.297 1.00 0.00 H new ATOM 0 HA ILE A 17 4.979 -8.254 3.914 1.00 0.00 H new ATOM 0 HB ILE A 17 6.566 -6.522 4.432 1.00 0.00 H new ATOM 0 HG12 ILE A 17 7.157 -7.919 6.871 1.00 0.00 H new ATOM 0 HG13 ILE A 17 6.429 -9.062 5.759 1.00 0.00 H new ATOM 0 HG21 ILE A 17 6.745 -5.546 6.683 1.00 0.00 H new ATOM 0 HG22 ILE A 17 5.197 -5.141 5.904 1.00 0.00 H new ATOM 0 HG23 ILE A 17 5.257 -6.396 7.164 1.00 0.00 H new ATOM 0 HD11 ILE A 17 8.864 -9.048 5.532 1.00 0.00 H new ATOM 0 HD12 ILE A 17 8.094 -8.468 4.036 1.00 0.00 H new ATOM 0 HD13 ILE A 17 8.834 -7.307 5.164 1.00 0.00 H new ATOM 294 N LYS A 18 3.275 -7.652 6.667 1.00 0.00 N ATOM 295 CA LYS A 18 2.505 -8.275 7.730 1.00 0.00 C ATOM 296 C LYS A 18 1.385 -9.104 7.100 1.00 0.00 C ATOM 297 O LYS A 18 0.992 -10.146 7.621 1.00 0.00 O ATOM 298 CB LYS A 18 1.959 -7.199 8.688 1.00 0.00 C ATOM 299 CG LYS A 18 0.445 -7.176 8.834 1.00 0.00 C ATOM 300 CD LYS A 18 0.019 -6.454 10.104 1.00 0.00 C ATOM 301 CE LYS A 18 -1.082 -5.441 9.830 1.00 0.00 C ATOM 302 NZ LYS A 18 -1.229 -4.466 10.946 1.00 0.00 N ATOM 0 H LYS A 18 3.184 -6.637 6.618 1.00 0.00 H new ATOM 0 HA LYS A 18 3.136 -8.938 8.321 1.00 0.00 H new ATOM 0 HB2 LYS A 18 2.401 -7.352 9.672 1.00 0.00 H new ATOM 0 HB3 LYS A 18 2.290 -6.221 8.338 1.00 0.00 H new ATOM 0 HG2 LYS A 18 0.002 -6.684 7.968 1.00 0.00 H new ATOM 0 HG3 LYS A 18 0.064 -8.197 8.849 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -0.329 -7.181 10.837 1.00 0.00 H new ATOM 0 HD3 LYS A 18 0.879 -5.948 10.541 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -0.861 -4.905 8.907 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -2.026 -5.963 9.677 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -2.161 -4.587 11.392 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -0.483 -4.631 11.652 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -1.146 -3.498 10.575 1.00 0.00 H new ATOM 316 N GLU A 19 0.895 -8.624 5.959 1.00 0.00 N ATOM 317 CA GLU A 19 -0.164 -9.298 5.215 1.00 0.00 C ATOM 318 C GLU A 19 0.332 -10.636 4.674 1.00 0.00 C ATOM 319 O GLU A 19 -0.321 -11.666 4.839 1.00 0.00 O ATOM 320 CB GLU A 19 -0.626 -8.408 4.054 1.00 0.00 C ATOM 321 CG GLU A 19 -2.093 -8.008 4.113 1.00 0.00 C ATOM 322 CD GLU A 19 -2.400 -7.092 5.281 1.00 0.00 C ATOM 323 OE1 GLU A 19 -1.903 -7.363 6.394 1.00 0.00 O ATOM 324 OE2 GLU A 19 -3.137 -6.104 5.083 1.00 0.00 O ATOM 0 H GLU A 19 1.220 -7.760 5.526 1.00 0.00 H new ATOM 0 HA GLU A 19 -1.002 -9.483 5.887 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -0.016 -7.505 4.040 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -0.442 -8.931 3.116 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -2.368 -7.510 3.183 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -2.708 -8.905 4.188 1.00 0.00 H new ATOM 331 N LEU A 20 1.492 -10.607 4.022 1.00 0.00 N ATOM 332 CA LEU A 20 2.075 -11.814 3.451 1.00 0.00 C ATOM 333 C LEU A 20 2.665 -12.705 4.543 1.00 0.00 C ATOM 334 O LEU A 20 2.598 -13.930 4.454 1.00 0.00 O ATOM 335 CB LEU A 20 3.152 -11.452 2.422 1.00 0.00 C ATOM 336 CG LEU A 20 3.158 -12.314 1.153 1.00 0.00 C ATOM 337 CD1 LEU A 20 2.507 -11.569 -0.001 1.00 0.00 C ATOM 338 CD2 LEU A 20 4.579 -12.727 0.789 1.00 0.00 C ATOM 0 H LEU A 20 2.044 -9.762 3.877 1.00 0.00 H new ATOM 0 HA LEU A 20 1.282 -12.369 2.950 1.00 0.00 H new ATOM 0 HB2 LEU A 20 3.020 -10.409 2.133 1.00 0.00 H new ATOM 0 HB3 LEU A 20 4.129 -11.529 2.899 1.00 0.00 H new ATOM 0 HG LEU A 20 2.580 -13.217 1.350 1.00 0.00 H new ATOM 0 HD11 LEU A 20 2.520 -12.196 -0.893 1.00 0.00 H new ATOM 0 HD12 LEU A 20 1.476 -11.327 0.257 1.00 0.00 H new ATOM 0 HD13 LEU A 20 3.057 -10.649 -0.196 1.00 0.00 H new ATOM 0 HD21 LEU A 20 4.560 -13.338 -0.114 1.00 0.00 H new ATOM 0 HD22 LEU A 20 5.183 -11.837 0.613 1.00 0.00 H new ATOM 0 HD23 LEU A 20 5.012 -13.302 1.607 1.00 0.00 H new ATOM 350 N VAL A 21 3.235 -12.086 5.574 1.00 0.00 N ATOM 351 CA VAL A 21 3.820 -12.837 6.679 1.00 0.00 C ATOM 352 C VAL A 21 2.744 -13.635 7.400 1.00 0.00 C ATOM 353 O VAL A 21 3.007 -14.715 7.929 1.00 0.00 O ATOM 354 CB VAL A 21 4.547 -11.911 7.680 1.00 0.00 C ATOM 355 CG1 VAL A 21 4.886 -12.652 8.967 1.00 0.00 C ATOM 356 CG2 VAL A 21 5.808 -11.337 7.052 1.00 0.00 C ATOM 0 H VAL A 21 3.304 -11.073 5.666 1.00 0.00 H new ATOM 0 HA VAL A 21 4.558 -13.519 6.258 1.00 0.00 H new ATOM 0 HB VAL A 21 3.874 -11.091 7.930 1.00 0.00 H new ATOM 0 HG11 VAL A 21 5.397 -11.976 9.652 1.00 0.00 H new ATOM 0 HG12 VAL A 21 3.968 -13.014 9.431 1.00 0.00 H new ATOM 0 HG13 VAL A 21 5.536 -13.497 8.740 1.00 0.00 H new ATOM 0 HG21 VAL A 21 6.308 -10.687 7.770 1.00 0.00 H new ATOM 0 HG22 VAL A 21 6.477 -12.150 6.771 1.00 0.00 H new ATOM 0 HG23 VAL A 21 5.543 -10.762 6.165 1.00 0.00 H new ATOM 366 N ASP A 22 1.531 -13.102 7.410 1.00 0.00 N ATOM 367 CA ASP A 22 0.419 -13.772 8.058 1.00 0.00 C ATOM 368 C ASP A 22 -0.286 -14.700 7.075 1.00 0.00 C ATOM 369 O ASP A 22 -0.767 -15.769 7.451 1.00 0.00 O ATOM 370 CB ASP A 22 -0.570 -12.752 8.624 1.00 0.00 C ATOM 371 CG ASP A 22 -0.221 -12.332 10.039 1.00 0.00 C ATOM 372 OD1 ASP A 22 -0.385 -13.158 10.961 1.00 0.00 O ATOM 373 OD2 ASP A 22 0.216 -11.176 10.225 1.00 0.00 O ATOM 0 H ASP A 22 1.294 -12.209 6.977 1.00 0.00 H new ATOM 0 HA ASP A 22 0.811 -14.367 8.883 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -0.588 -11.872 7.981 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -1.574 -13.177 8.611 1.00 0.00 H new ATOM 378 N ALA A 23 -0.340 -14.286 5.813 1.00 0.00 N ATOM 379 CA ALA A 23 -0.983 -15.085 4.775 1.00 0.00 C ATOM 380 C ALA A 23 -0.066 -16.209 4.289 1.00 0.00 C ATOM 381 O ALA A 23 -0.520 -17.146 3.633 1.00 0.00 O ATOM 382 CB ALA A 23 -1.398 -14.199 3.610 1.00 0.00 C ATOM 0 H ALA A 23 0.053 -13.404 5.485 1.00 0.00 H new ATOM 0 HA ALA A 23 -1.873 -15.543 5.207 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -1.876 -14.807 2.843 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -2.098 -13.441 3.961 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -0.517 -13.713 3.191 1.00 0.00 H new ATOM 388 N GLY A 24 1.222 -16.113 4.621 1.00 0.00 N ATOM 389 CA GLY A 24 2.180 -17.133 4.217 1.00 0.00 C ATOM 390 C GLY A 24 2.052 -17.533 2.754 1.00 0.00 C ATOM 391 O GLY A 24 1.210 -18.361 2.406 1.00 0.00 O ATOM 0 H GLY A 24 1.620 -15.346 5.163 1.00 0.00 H new ATOM 0 HA2 GLY A 24 3.190 -16.766 4.399 1.00 0.00 H new ATOM 0 HA3 GLY A 24 2.045 -18.016 4.841 1.00 0.00 H new ATOM 395 N ILE A 25 2.887 -16.949 1.894 1.00 0.00 N ATOM 396 CA ILE A 25 2.853 -17.258 0.466 1.00 0.00 C ATOM 397 C ILE A 25 4.140 -16.828 -0.229 1.00 0.00 C ATOM 398 O ILE A 25 5.078 -16.361 0.417 1.00 0.00 O ATOM 399 CB ILE A 25 1.650 -16.585 -0.231 1.00 0.00 C ATOM 400 CG1 ILE A 25 1.501 -15.132 0.237 1.00 0.00 C ATOM 401 CG2 ILE A 25 0.375 -17.381 0.021 1.00 0.00 C ATOM 402 CD1 ILE A 25 0.950 -14.982 1.642 1.00 0.00 C ATOM 0 H ILE A 25 3.592 -16.262 2.161 1.00 0.00 H new ATOM 0 HA ILE A 25 2.750 -18.340 0.384 1.00 0.00 H new ATOM 0 HB ILE A 25 1.831 -16.573 -1.306 1.00 0.00 H new ATOM 0 HG12 ILE A 25 2.475 -14.645 0.187 1.00 0.00 H new ATOM 0 HG13 ILE A 25 0.845 -14.605 -0.456 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -0.463 -16.893 -0.477 1.00 0.00 H new ATOM 0 HG22 ILE A 25 0.493 -18.391 -0.372 1.00 0.00 H new ATOM 0 HG23 ILE A 25 0.182 -17.429 1.093 1.00 0.00 H new ATOM 0 HD11 ILE A 25 0.877 -13.924 1.893 1.00 0.00 H new ATOM 0 HD12 ILE A 25 -0.039 -15.437 1.695 1.00 0.00 H new ATOM 0 HD13 ILE A 25 1.616 -15.477 2.349 1.00 0.00 H new ATOM 414 N ALA A 26 4.184 -17.002 -1.551 1.00 0.00 N ATOM 415 CA ALA A 26 5.362 -16.643 -2.336 1.00 0.00 C ATOM 416 C ALA A 26 5.895 -15.275 -1.950 1.00 0.00 C ATOM 417 O ALA A 26 5.429 -14.252 -2.453 1.00 0.00 O ATOM 418 CB ALA A 26 5.053 -16.671 -3.831 1.00 0.00 C ATOM 0 H ALA A 26 3.416 -17.390 -2.099 1.00 0.00 H new ATOM 0 HA ALA A 26 6.129 -17.386 -2.118 1.00 0.00 H new ATOM 0 HB1 ALA A 26 5.947 -16.400 -4.392 1.00 0.00 H new ATOM 0 HB2 ALA A 26 4.734 -17.673 -4.118 1.00 0.00 H new ATOM 0 HB3 ALA A 26 4.257 -15.960 -4.051 1.00 0.00 H new ATOM 424 N GLU A 27 6.896 -15.261 -1.073 1.00 0.00 N ATOM 425 CA GLU A 27 7.518 -14.012 -0.640 1.00 0.00 C ATOM 426 C GLU A 27 7.794 -13.115 -1.845 1.00 0.00 C ATOM 427 O GLU A 27 7.859 -11.894 -1.725 1.00 0.00 O ATOM 428 CB GLU A 27 8.813 -14.290 0.123 1.00 0.00 C ATOM 429 CG GLU A 27 8.589 -14.859 1.515 1.00 0.00 C ATOM 430 CD GLU A 27 8.367 -13.780 2.556 1.00 0.00 C ATOM 431 OE1 GLU A 27 9.263 -12.928 2.731 1.00 0.00 O ATOM 432 OE2 GLU A 27 7.295 -13.787 3.197 1.00 0.00 O ATOM 0 H GLU A 27 7.293 -16.099 -0.649 1.00 0.00 H new ATOM 0 HA GLU A 27 6.829 -13.498 0.030 1.00 0.00 H new ATOM 0 HB2 GLU A 27 9.421 -14.988 -0.452 1.00 0.00 H new ATOM 0 HB3 GLU A 27 9.382 -13.364 0.205 1.00 0.00 H new ATOM 0 HG2 GLU A 27 7.726 -15.525 1.497 1.00 0.00 H new ATOM 0 HG3 GLU A 27 9.451 -15.462 1.800 1.00 0.00 H new ATOM 439 N LYS A 28 7.937 -13.747 -3.007 1.00 0.00 N ATOM 440 CA LYS A 28 8.179 -13.050 -4.269 1.00 0.00 C ATOM 441 C LYS A 28 7.350 -11.767 -4.352 1.00 0.00 C ATOM 442 O LYS A 28 7.870 -10.679 -4.636 1.00 0.00 O ATOM 443 CB LYS A 28 7.795 -13.988 -5.422 1.00 0.00 C ATOM 444 CG LYS A 28 8.296 -13.561 -6.785 1.00 0.00 C ATOM 445 CD LYS A 28 7.703 -12.230 -7.219 1.00 0.00 C ATOM 446 CE LYS A 28 7.530 -12.163 -8.728 1.00 0.00 C ATOM 447 NZ LYS A 28 8.619 -11.382 -9.377 1.00 0.00 N ATOM 0 H LYS A 28 7.888 -14.761 -3.101 1.00 0.00 H new ATOM 0 HA LYS A 28 9.232 -12.776 -4.333 1.00 0.00 H new ATOM 0 HB2 LYS A 28 8.181 -14.984 -5.205 1.00 0.00 H new ATOM 0 HB3 LYS A 28 6.709 -14.068 -5.459 1.00 0.00 H new ATOM 0 HG2 LYS A 28 9.383 -13.484 -6.764 1.00 0.00 H new ATOM 0 HG3 LYS A 28 8.045 -14.326 -7.519 1.00 0.00 H new ATOM 0 HD2 LYS A 28 6.738 -12.085 -6.734 1.00 0.00 H new ATOM 0 HD3 LYS A 28 8.350 -11.417 -6.889 1.00 0.00 H new ATOM 0 HE2 LYS A 28 7.514 -13.173 -9.137 1.00 0.00 H new ATOM 0 HE3 LYS A 28 6.567 -11.709 -8.963 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 8.465 -11.360 -10.405 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 8.618 -10.411 -9.006 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 9.536 -11.829 -9.174 1.00 0.00 H new ATOM 461 N TYR A 29 6.055 -11.900 -4.090 1.00 0.00 N ATOM 462 CA TYR A 29 5.164 -10.754 -4.129 1.00 0.00 C ATOM 463 C TYR A 29 5.534 -9.770 -3.028 1.00 0.00 C ATOM 464 O TYR A 29 5.422 -8.552 -3.192 1.00 0.00 O ATOM 465 CB TYR A 29 3.711 -11.191 -4.007 1.00 0.00 C ATOM 466 CG TYR A 29 2.993 -11.246 -5.337 1.00 0.00 C ATOM 467 CD1 TYR A 29 3.086 -12.366 -6.152 1.00 0.00 C ATOM 468 CD2 TYR A 29 2.221 -10.177 -5.777 1.00 0.00 C ATOM 469 CE1 TYR A 29 2.433 -12.420 -7.369 1.00 0.00 C ATOM 470 CE2 TYR A 29 1.564 -10.223 -6.991 1.00 0.00 C ATOM 471 CZ TYR A 29 1.674 -11.347 -7.784 1.00 0.00 C ATOM 472 OH TYR A 29 1.021 -11.398 -8.995 1.00 0.00 O ATOM 0 H TYR A 29 5.604 -12.783 -3.851 1.00 0.00 H new ATOM 0 HA TYR A 29 5.278 -10.256 -5.092 1.00 0.00 H new ATOM 0 HB2 TYR A 29 3.672 -12.175 -3.539 1.00 0.00 H new ATOM 0 HB3 TYR A 29 3.185 -10.502 -3.346 1.00 0.00 H new ATOM 0 HD1 TYR A 29 3.679 -13.209 -5.830 1.00 0.00 H new ATOM 0 HD2 TYR A 29 2.133 -9.296 -5.159 1.00 0.00 H new ATOM 0 HE1 TYR A 29 2.517 -13.298 -7.992 1.00 0.00 H new ATOM 0 HE2 TYR A 29 0.968 -9.384 -7.318 1.00 0.00 H new ATOM 0 HH TYR A 29 0.530 -10.562 -9.137 1.00 0.00 H new ATOM 482 N ILE A 30 6.013 -10.308 -1.913 1.00 0.00 N ATOM 483 CA ILE A 30 6.443 -9.482 -0.800 1.00 0.00 C ATOM 484 C ILE A 30 7.568 -8.555 -1.256 1.00 0.00 C ATOM 485 O ILE A 30 7.767 -7.479 -0.701 1.00 0.00 O ATOM 486 CB ILE A 30 6.904 -10.343 0.407 1.00 0.00 C ATOM 487 CG1 ILE A 30 6.260 -9.829 1.696 1.00 0.00 C ATOM 488 CG2 ILE A 30 8.423 -10.361 0.544 1.00 0.00 C ATOM 489 CD1 ILE A 30 6.598 -10.661 2.915 1.00 0.00 C ATOM 0 H ILE A 30 6.112 -11.311 -1.759 1.00 0.00 H new ATOM 0 HA ILE A 30 5.593 -8.886 -0.468 1.00 0.00 H new ATOM 0 HB ILE A 30 6.580 -11.368 0.226 1.00 0.00 H new ATOM 0 HG12 ILE A 30 6.580 -8.801 1.868 1.00 0.00 H new ATOM 0 HG13 ILE A 30 5.178 -9.809 1.569 1.00 0.00 H new ATOM 0 HG21 ILE A 30 8.704 -10.974 1.400 1.00 0.00 H new ATOM 0 HG22 ILE A 30 8.865 -10.777 -0.361 1.00 0.00 H new ATOM 0 HG23 ILE A 30 8.787 -9.344 0.691 1.00 0.00 H new ATOM 0 HD11 ILE A 30 6.107 -10.238 3.792 1.00 0.00 H new ATOM 0 HD12 ILE A 30 6.253 -11.684 2.764 1.00 0.00 H new ATOM 0 HD13 ILE A 30 7.677 -10.661 3.068 1.00 0.00 H new ATOM 501 N LYS A 31 8.297 -8.990 -2.285 1.00 0.00 N ATOM 502 CA LYS A 31 9.392 -8.202 -2.827 1.00 0.00 C ATOM 503 C LYS A 31 8.853 -7.050 -3.673 1.00 0.00 C ATOM 504 O LYS A 31 9.398 -5.948 -3.639 1.00 0.00 O ATOM 505 CB LYS A 31 10.337 -9.076 -3.657 1.00 0.00 C ATOM 506 CG LYS A 31 11.463 -8.295 -4.322 1.00 0.00 C ATOM 507 CD LYS A 31 11.804 -8.866 -5.688 1.00 0.00 C ATOM 508 CE LYS A 31 12.027 -7.766 -6.713 1.00 0.00 C ATOM 509 NZ LYS A 31 10.799 -7.495 -7.511 1.00 0.00 N ATOM 0 H LYS A 31 8.145 -9.882 -2.755 1.00 0.00 H new ATOM 0 HA LYS A 31 9.957 -7.788 -1.992 1.00 0.00 H new ATOM 0 HB2 LYS A 31 10.769 -9.843 -3.014 1.00 0.00 H new ATOM 0 HB3 LYS A 31 9.761 -9.592 -4.425 1.00 0.00 H new ATOM 0 HG2 LYS A 31 11.171 -7.250 -4.426 1.00 0.00 H new ATOM 0 HG3 LYS A 31 12.348 -8.317 -3.686 1.00 0.00 H new ATOM 0 HD2 LYS A 31 12.701 -9.481 -5.613 1.00 0.00 H new ATOM 0 HD3 LYS A 31 10.997 -9.518 -6.022 1.00 0.00 H new ATOM 0 HE2 LYS A 31 12.339 -6.854 -6.205 1.00 0.00 H new ATOM 0 HE3 LYS A 31 12.839 -8.052 -7.382 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 10.992 -6.739 -8.199 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 10.516 -8.359 -8.016 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 10.031 -7.198 -6.876 1.00 0.00 H new ATOM 523 N LEU A 32 7.774 -7.295 -4.422 1.00 0.00 N ATOM 524 CA LEU A 32 7.192 -6.230 -5.249 1.00 0.00 C ATOM 525 C LEU A 32 6.770 -5.064 -4.365 1.00 0.00 C ATOM 526 O LEU A 32 6.837 -3.903 -4.769 1.00 0.00 O ATOM 527 CB LEU A 32 5.988 -6.707 -6.075 1.00 0.00 C ATOM 528 CG LEU A 32 5.825 -8.216 -6.206 1.00 0.00 C ATOM 529 CD1 LEU A 32 4.581 -8.551 -7.013 1.00 0.00 C ATOM 530 CD2 LEU A 32 7.059 -8.838 -6.839 1.00 0.00 C ATOM 0 H LEU A 32 7.296 -8.194 -4.475 1.00 0.00 H new ATOM 0 HA LEU A 32 7.964 -5.917 -5.952 1.00 0.00 H new ATOM 0 HB2 LEU A 32 5.081 -6.301 -5.627 1.00 0.00 H new ATOM 0 HB3 LEU A 32 6.067 -6.282 -7.075 1.00 0.00 H new ATOM 0 HG LEU A 32 5.708 -8.635 -5.206 1.00 0.00 H new ATOM 0 HD11 LEU A 32 4.482 -9.633 -7.096 1.00 0.00 H new ATOM 0 HD12 LEU A 32 3.702 -8.143 -6.513 1.00 0.00 H new ATOM 0 HD13 LEU A 32 4.666 -8.117 -8.009 1.00 0.00 H new ATOM 0 HD21 LEU A 32 6.921 -9.916 -6.923 1.00 0.00 H new ATOM 0 HD22 LEU A 32 7.212 -8.414 -7.831 1.00 0.00 H new ATOM 0 HD23 LEU A 32 7.930 -8.631 -6.217 1.00 0.00 H new ATOM 542 N ILE A 33 6.342 -5.389 -3.149 1.00 0.00 N ATOM 543 CA ILE A 33 5.914 -4.376 -2.190 1.00 0.00 C ATOM 544 C ILE A 33 7.072 -3.936 -1.311 1.00 0.00 C ATOM 545 O ILE A 33 7.280 -2.745 -1.086 1.00 0.00 O ATOM 546 CB ILE A 33 4.783 -4.879 -1.278 1.00 0.00 C ATOM 547 CG1 ILE A 33 5.029 -6.327 -0.866 1.00 0.00 C ATOM 548 CG2 ILE A 33 3.434 -4.727 -1.961 1.00 0.00 C ATOM 549 CD1 ILE A 33 3.967 -6.872 0.044 1.00 0.00 C ATOM 0 H ILE A 33 6.282 -6.347 -2.804 1.00 0.00 H new ATOM 0 HA ILE A 33 5.547 -3.537 -2.780 1.00 0.00 H new ATOM 0 HB ILE A 33 4.772 -4.269 -0.375 1.00 0.00 H new ATOM 0 HG12 ILE A 33 5.086 -6.948 -1.760 1.00 0.00 H new ATOM 0 HG13 ILE A 33 5.996 -6.397 -0.368 1.00 0.00 H new ATOM 0 HG21 ILE A 33 2.648 -5.089 -1.298 1.00 0.00 H new ATOM 0 HG22 ILE A 33 3.259 -3.676 -2.191 1.00 0.00 H new ATOM 0 HG23 ILE A 33 3.426 -5.307 -2.884 1.00 0.00 H new ATOM 0 HD11 ILE A 33 4.202 -7.905 0.299 1.00 0.00 H new ATOM 0 HD12 ILE A 33 3.926 -6.274 0.954 1.00 0.00 H new ATOM 0 HD13 ILE A 33 3.001 -6.833 -0.460 1.00 0.00 H new ATOM 561 N ALA A 34 7.825 -4.910 -0.811 1.00 0.00 N ATOM 562 CA ALA A 34 8.963 -4.626 0.048 1.00 0.00 C ATOM 563 C ALA A 34 9.969 -3.733 -0.669 1.00 0.00 C ATOM 564 O ALA A 34 10.692 -2.961 -0.038 1.00 0.00 O ATOM 565 CB ALA A 34 9.630 -5.919 0.495 1.00 0.00 C ATOM 0 H ALA A 34 7.666 -5.902 -0.987 1.00 0.00 H new ATOM 0 HA ALA A 34 8.600 -4.098 0.930 1.00 0.00 H new ATOM 0 HB1 ALA A 34 10.480 -5.687 1.137 1.00 0.00 H new ATOM 0 HB2 ALA A 34 8.913 -6.526 1.047 1.00 0.00 H new ATOM 0 HB3 ALA A 34 9.976 -6.471 -0.379 1.00 0.00 H new ATOM 571 N ASN A 35 10.006 -3.847 -1.994 1.00 0.00 N ATOM 572 CA ASN A 35 10.920 -3.053 -2.804 1.00 0.00 C ATOM 573 C ASN A 35 10.288 -1.715 -3.198 1.00 0.00 C ATOM 574 O ASN A 35 10.977 -0.813 -3.674 1.00 0.00 O ATOM 575 CB ASN A 35 11.335 -3.844 -4.050 1.00 0.00 C ATOM 576 CG ASN A 35 12.124 -3.008 -5.041 1.00 0.00 C ATOM 577 OD1 ASN A 35 11.621 -2.648 -6.106 1.00 0.00 O ATOM 578 ND2 ASN A 35 13.367 -2.694 -4.694 1.00 0.00 N ATOM 0 H ASN A 35 9.413 -4.482 -2.528 1.00 0.00 H new ATOM 0 HA ASN A 35 11.808 -2.837 -2.211 1.00 0.00 H new ATOM 0 HB2 ASN A 35 11.935 -4.702 -3.747 1.00 0.00 H new ATOM 0 HB3 ASN A 35 10.443 -4.235 -4.540 1.00 0.00 H new ATOM 0 HD21 ASN A 35 13.945 -2.133 -5.320 1.00 0.00 H new ATOM 0 HD22 ASN A 35 13.744 -3.014 -3.802 1.00 0.00 H new ATOM 585 N ALA A 36 8.977 -1.586 -2.989 1.00 0.00 N ATOM 586 CA ALA A 36 8.269 -0.350 -3.314 1.00 0.00 C ATOM 587 C ALA A 36 8.361 -0.042 -4.814 1.00 0.00 C ATOM 588 O ALA A 36 8.262 -0.951 -5.639 1.00 0.00 O ATOM 589 CB ALA A 36 8.833 0.795 -2.481 1.00 0.00 C ATOM 0 H ALA A 36 8.387 -2.320 -2.598 1.00 0.00 H new ATOM 0 HA ALA A 36 7.213 -0.472 -3.073 1.00 0.00 H new ATOM 0 HB1 ALA A 36 8.304 1.717 -2.724 1.00 0.00 H new ATOM 0 HB2 ALA A 36 8.705 0.572 -1.422 1.00 0.00 H new ATOM 0 HB3 ALA A 36 9.894 0.917 -2.701 1.00 0.00 H new ATOM 595 N LYS A 37 8.545 1.243 -5.158 1.00 0.00 N ATOM 596 CA LYS A 37 8.647 1.686 -6.556 1.00 0.00 C ATOM 597 C LYS A 37 7.299 2.187 -7.064 1.00 0.00 C ATOM 598 O LYS A 37 7.237 3.032 -7.957 1.00 0.00 O ATOM 599 CB LYS A 37 9.170 0.572 -7.469 1.00 0.00 C ATOM 600 CG LYS A 37 9.757 1.085 -8.776 1.00 0.00 C ATOM 601 CD LYS A 37 11.063 0.384 -9.119 1.00 0.00 C ATOM 602 CE LYS A 37 12.241 1.344 -9.069 1.00 0.00 C ATOM 603 NZ LYS A 37 12.485 1.854 -7.692 1.00 0.00 N ATOM 0 H LYS A 37 8.627 1.999 -4.478 1.00 0.00 H new ATOM 0 HA LYS A 37 9.364 2.506 -6.582 1.00 0.00 H new ATOM 0 HB2 LYS A 37 9.932 0.004 -6.936 1.00 0.00 H new ATOM 0 HB3 LYS A 37 8.355 -0.117 -7.691 1.00 0.00 H new ATOM 0 HG2 LYS A 37 9.039 0.932 -9.582 1.00 0.00 H new ATOM 0 HG3 LYS A 37 9.929 2.159 -8.701 1.00 0.00 H new ATOM 0 HD2 LYS A 37 11.231 -0.436 -8.421 1.00 0.00 H new ATOM 0 HD3 LYS A 37 10.991 -0.054 -10.115 1.00 0.00 H new ATOM 0 HE2 LYS A 37 13.136 0.839 -9.433 1.00 0.00 H new ATOM 0 HE3 LYS A 37 12.054 2.183 -9.739 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 13.306 2.492 -7.698 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 11.647 2.373 -7.360 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 12.672 1.055 -7.054 1.00 0.00 H new ATOM 617 N THR A 38 6.222 1.664 -6.487 1.00 0.00 N ATOM 618 CA THR A 38 4.878 2.064 -6.879 1.00 0.00 C ATOM 619 C THR A 38 3.952 2.092 -5.668 1.00 0.00 C ATOM 620 O THR A 38 3.232 1.130 -5.408 1.00 0.00 O ATOM 621 CB THR A 38 4.326 1.108 -7.938 1.00 0.00 C ATOM 622 OG1 THR A 38 4.911 -0.175 -7.809 1.00 0.00 O ATOM 623 CG2 THR A 38 4.570 1.582 -9.355 1.00 0.00 C ATOM 0 H THR A 38 6.255 0.963 -5.747 1.00 0.00 H new ATOM 0 HA THR A 38 4.929 3.067 -7.302 1.00 0.00 H new ATOM 0 HB THR A 38 3.251 1.071 -7.763 1.00 0.00 H new ATOM 0 HG1 THR A 38 4.544 -0.772 -8.494 1.00 0.00 H new ATOM 0 HG21 THR A 38 4.154 0.859 -10.057 1.00 0.00 H new ATOM 0 HG22 THR A 38 4.090 2.549 -9.503 1.00 0.00 H new ATOM 0 HG23 THR A 38 5.642 1.679 -9.527 1.00 0.00 H new ATOM 631 N VAL A 39 3.982 3.201 -4.929 1.00 0.00 N ATOM 632 CA VAL A 39 3.144 3.361 -3.734 1.00 0.00 C ATOM 633 C VAL A 39 1.739 2.806 -3.958 1.00 0.00 C ATOM 634 O VAL A 39 1.224 2.042 -3.138 1.00 0.00 O ATOM 635 CB VAL A 39 3.043 4.843 -3.314 1.00 0.00 C ATOM 636 CG1 VAL A 39 2.430 5.675 -4.424 1.00 0.00 C ATOM 637 CG2 VAL A 39 2.241 4.981 -2.026 1.00 0.00 C ATOM 0 H VAL A 39 4.577 4.004 -5.134 1.00 0.00 H new ATOM 0 HA VAL A 39 3.625 2.796 -2.936 1.00 0.00 H new ATOM 0 HB VAL A 39 4.050 5.217 -3.129 1.00 0.00 H new ATOM 0 HG11 VAL A 39 2.368 6.716 -4.107 1.00 0.00 H new ATOM 0 HG12 VAL A 39 3.051 5.604 -5.317 1.00 0.00 H new ATOM 0 HG13 VAL A 39 1.430 5.304 -4.647 1.00 0.00 H new ATOM 0 HG21 VAL A 39 2.181 6.033 -1.746 1.00 0.00 H new ATOM 0 HG22 VAL A 39 1.236 4.588 -2.179 1.00 0.00 H new ATOM 0 HG23 VAL A 39 2.732 4.421 -1.230 1.00 0.00 H new ATOM 647 N GLU A 40 1.129 3.180 -5.080 1.00 0.00 N ATOM 648 CA GLU A 40 -0.208 2.701 -5.407 1.00 0.00 C ATOM 649 C GLU A 40 -0.193 1.185 -5.552 1.00 0.00 C ATOM 650 O GLU A 40 -1.079 0.493 -5.050 1.00 0.00 O ATOM 651 CB GLU A 40 -0.725 3.362 -6.689 1.00 0.00 C ATOM 652 CG GLU A 40 -1.869 4.335 -6.450 1.00 0.00 C ATOM 653 CD GLU A 40 -1.718 5.615 -7.240 1.00 0.00 C ATOM 654 OE1 GLU A 40 -0.565 6.041 -7.463 1.00 0.00 O ATOM 655 OE2 GLU A 40 -2.752 6.194 -7.635 1.00 0.00 O ATOM 0 H GLU A 40 1.537 3.808 -5.772 1.00 0.00 H new ATOM 0 HA GLU A 40 -0.884 2.971 -4.596 1.00 0.00 H new ATOM 0 HB2 GLU A 40 0.096 3.891 -7.173 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -1.056 2.587 -7.380 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -2.811 3.856 -6.718 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -1.923 4.572 -5.388 1.00 0.00 H new ATOM 662 N GLY A 41 0.834 0.671 -6.223 1.00 0.00 N ATOM 663 CA GLY A 41 0.956 -0.762 -6.397 1.00 0.00 C ATOM 664 C GLY A 41 1.208 -1.468 -5.081 1.00 0.00 C ATOM 665 O GLY A 41 0.563 -2.466 -4.779 1.00 0.00 O ATOM 0 H GLY A 41 1.581 1.221 -6.647 1.00 0.00 H new ATOM 0 HA2 GLY A 41 0.045 -1.152 -6.850 1.00 0.00 H new ATOM 0 HA3 GLY A 41 1.772 -0.976 -7.087 1.00 0.00 H new ATOM 669 N VAL A 42 2.139 -0.942 -4.285 1.00 0.00 N ATOM 670 CA VAL A 42 2.453 -1.528 -2.985 1.00 0.00 C ATOM 671 C VAL A 42 1.168 -1.865 -2.235 1.00 0.00 C ATOM 672 O VAL A 42 1.043 -2.929 -1.625 1.00 0.00 O ATOM 673 CB VAL A 42 3.306 -0.571 -2.127 1.00 0.00 C ATOM 674 CG1 VAL A 42 3.876 -1.297 -0.921 1.00 0.00 C ATOM 675 CG2 VAL A 42 4.424 0.043 -2.958 1.00 0.00 C ATOM 0 H VAL A 42 2.687 -0.114 -4.518 1.00 0.00 H new ATOM 0 HA VAL A 42 3.026 -2.438 -3.164 1.00 0.00 H new ATOM 0 HB VAL A 42 2.662 0.233 -1.771 1.00 0.00 H new ATOM 0 HG11 VAL A 42 4.474 -0.605 -0.329 1.00 0.00 H new ATOM 0 HG12 VAL A 42 3.060 -1.685 -0.311 1.00 0.00 H new ATOM 0 HG13 VAL A 42 4.503 -2.123 -1.256 1.00 0.00 H new ATOM 0 HG21 VAL A 42 5.014 0.715 -2.334 1.00 0.00 H new ATOM 0 HG22 VAL A 42 5.065 -0.748 -3.347 1.00 0.00 H new ATOM 0 HG23 VAL A 42 3.994 0.603 -3.789 1.00 0.00 H new ATOM 685 N TRP A 43 0.203 -0.954 -2.306 1.00 0.00 N ATOM 686 CA TRP A 43 -1.083 -1.152 -1.651 1.00 0.00 C ATOM 687 C TRP A 43 -1.955 -2.125 -2.441 1.00 0.00 C ATOM 688 O TRP A 43 -2.774 -2.842 -1.866 1.00 0.00 O ATOM 689 CB TRP A 43 -1.811 0.183 -1.486 1.00 0.00 C ATOM 690 CG TRP A 43 -2.892 0.147 -0.450 1.00 0.00 C ATOM 691 CD1 TRP A 43 -2.732 0.229 0.904 1.00 0.00 C ATOM 692 CD2 TRP A 43 -4.299 0.017 -0.681 1.00 0.00 C ATOM 693 NE1 TRP A 43 -3.953 0.160 1.529 1.00 0.00 N ATOM 694 CE2 TRP A 43 -4.931 0.029 0.578 1.00 0.00 C ATOM 695 CE3 TRP A 43 -5.086 -0.107 -1.830 1.00 0.00 C ATOM 696 CZ2 TRP A 43 -6.312 -0.079 0.718 1.00 0.00 C ATOM 697 CZ3 TRP A 43 -6.456 -0.213 -1.689 1.00 0.00 C ATOM 698 CH2 TRP A 43 -7.058 -0.198 -0.423 1.00 0.00 C ATOM 0 H TRP A 43 0.288 -0.072 -2.811 1.00 0.00 H new ATOM 0 HA TRP A 43 -0.895 -1.578 -0.666 1.00 0.00 H new ATOM 0 HB2 TRP A 43 -1.087 0.953 -1.218 1.00 0.00 H new ATOM 0 HB3 TRP A 43 -2.245 0.473 -2.443 1.00 0.00 H new ATOM 0 HD1 TRP A 43 -1.783 0.333 1.410 1.00 0.00 H new ATOM 0 HE1 TRP A 43 -4.107 0.200 2.537 1.00 0.00 H new ATOM 0 HE3 TRP A 43 -4.631 -0.120 -2.809 1.00 0.00 H new ATOM 0 HZ2 TRP A 43 -6.778 -0.069 1.692 1.00 0.00 H new ATOM 0 HZ3 TRP A 43 -7.074 -0.309 -2.569 1.00 0.00 H new ATOM 0 HH2 TRP A 43 -8.132 -0.282 -0.347 1.00 0.00 H new ATOM 709 N THR A 44 -1.779 -2.149 -3.762 1.00 0.00 N ATOM 710 CA THR A 44 -2.565 -3.040 -4.613 1.00 0.00 C ATOM 711 C THR A 44 -1.973 -4.445 -4.634 1.00 0.00 C ATOM 712 O THR A 44 -2.657 -5.422 -4.332 1.00 0.00 O ATOM 713 CB THR A 44 -2.655 -2.487 -6.036 1.00 0.00 C ATOM 714 OG1 THR A 44 -2.726 -1.072 -6.021 1.00 0.00 O ATOM 715 CG2 THR A 44 -3.855 -2.998 -6.803 1.00 0.00 C ATOM 0 H THR A 44 -1.106 -1.568 -4.262 1.00 0.00 H new ATOM 0 HA THR A 44 -3.569 -3.098 -4.194 1.00 0.00 H new ATOM 0 HB THR A 44 -1.750 -2.832 -6.537 1.00 0.00 H new ATOM 0 HG1 THR A 44 -1.821 -0.700 -5.967 1.00 0.00 H new ATOM 0 HG21 THR A 44 -3.858 -2.566 -7.804 1.00 0.00 H new ATOM 0 HG22 THR A 44 -3.804 -4.084 -6.876 1.00 0.00 H new ATOM 0 HG23 THR A 44 -4.769 -2.712 -6.282 1.00 0.00 H new ATOM 723 N LEU A 45 -0.692 -4.540 -4.978 1.00 0.00 N ATOM 724 CA LEU A 45 -0.004 -5.825 -5.022 1.00 0.00 C ATOM 725 C LEU A 45 -0.184 -6.549 -3.698 1.00 0.00 C ATOM 726 O LEU A 45 -0.261 -7.775 -3.651 1.00 0.00 O ATOM 727 CB LEU A 45 1.484 -5.625 -5.310 1.00 0.00 C ATOM 728 CG LEU A 45 1.836 -5.414 -6.785 1.00 0.00 C ATOM 729 CD1 LEU A 45 1.271 -6.539 -7.636 1.00 0.00 C ATOM 730 CD2 LEU A 45 1.331 -4.064 -7.269 1.00 0.00 C ATOM 0 H LEU A 45 -0.110 -3.742 -5.230 1.00 0.00 H new ATOM 0 HA LEU A 45 -0.434 -6.427 -5.823 1.00 0.00 H new ATOM 0 HB2 LEU A 45 1.836 -4.764 -4.742 1.00 0.00 H new ATOM 0 HB3 LEU A 45 2.030 -6.494 -4.943 1.00 0.00 H new ATOM 0 HG LEU A 45 2.921 -5.425 -6.884 1.00 0.00 H new ATOM 0 HD11 LEU A 45 1.532 -6.371 -8.681 1.00 0.00 H new ATOM 0 HD12 LEU A 45 1.689 -7.490 -7.306 1.00 0.00 H new ATOM 0 HD13 LEU A 45 0.186 -6.564 -7.532 1.00 0.00 H new ATOM 0 HD21 LEU A 45 1.591 -3.933 -8.319 1.00 0.00 H new ATOM 0 HD22 LEU A 45 0.248 -4.019 -7.155 1.00 0.00 H new ATOM 0 HD23 LEU A 45 1.791 -3.271 -6.680 1.00 0.00 H new ATOM 741 N LYS A 46 -0.266 -5.765 -2.630 1.00 0.00 N ATOM 742 CA LYS A 46 -0.454 -6.301 -1.293 1.00 0.00 C ATOM 743 C LYS A 46 -1.861 -6.875 -1.147 1.00 0.00 C ATOM 744 O LYS A 46 -2.039 -8.065 -0.890 1.00 0.00 O ATOM 745 CB LYS A 46 -0.212 -5.183 -0.269 1.00 0.00 C ATOM 746 CG LYS A 46 -0.943 -5.360 1.056 1.00 0.00 C ATOM 747 CD LYS A 46 -2.066 -4.346 1.216 1.00 0.00 C ATOM 748 CE LYS A 46 -2.805 -4.538 2.529 1.00 0.00 C ATOM 749 NZ LYS A 46 -2.014 -4.046 3.691 1.00 0.00 N ATOM 0 H LYS A 46 -0.204 -4.748 -2.668 1.00 0.00 H new ATOM 0 HA LYS A 46 0.257 -7.108 -1.116 1.00 0.00 H new ATOM 0 HB2 LYS A 46 0.858 -5.116 -0.071 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -0.515 -4.234 -0.711 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -1.352 -6.369 1.115 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -0.236 -5.254 1.879 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -1.656 -3.337 1.172 1.00 0.00 H new ATOM 0 HD3 LYS A 46 -2.766 -4.442 0.386 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -3.758 -4.010 2.489 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -3.032 -5.595 2.666 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -2.254 -4.604 4.535 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -0.999 -4.146 3.487 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -2.236 -3.045 3.863 1.00 0.00 H new ATOM 763 N ASP A 47 -2.859 -6.018 -1.319 1.00 0.00 N ATOM 764 CA ASP A 47 -4.251 -6.440 -1.214 1.00 0.00 C ATOM 765 C ASP A 47 -4.542 -7.550 -2.219 1.00 0.00 C ATOM 766 O ASP A 47 -5.363 -8.433 -1.968 1.00 0.00 O ATOM 767 CB ASP A 47 -5.186 -5.254 -1.455 1.00 0.00 C ATOM 768 CG ASP A 47 -5.659 -4.620 -0.161 1.00 0.00 C ATOM 769 OD1 ASP A 47 -6.069 -5.368 0.752 1.00 0.00 O ATOM 770 OD2 ASP A 47 -5.620 -3.376 -0.061 1.00 0.00 O ATOM 0 H ASP A 47 -2.732 -5.028 -1.531 1.00 0.00 H new ATOM 0 HA ASP A 47 -4.424 -6.822 -0.208 1.00 0.00 H new ATOM 0 HB2 ASP A 47 -4.671 -4.505 -2.057 1.00 0.00 H new ATOM 0 HB3 ASP A 47 -6.050 -5.587 -2.031 1.00 0.00 H new ATOM 775 N GLU A 48 -3.855 -7.498 -3.356 1.00 0.00 N ATOM 776 CA GLU A 48 -4.027 -8.494 -4.402 1.00 0.00 C ATOM 777 C GLU A 48 -3.338 -9.801 -4.025 1.00 0.00 C ATOM 778 O GLU A 48 -3.966 -10.865 -4.015 1.00 0.00 O ATOM 779 CB GLU A 48 -3.468 -7.974 -5.728 1.00 0.00 C ATOM 780 CG GLU A 48 -4.179 -8.533 -6.949 1.00 0.00 C ATOM 781 CD GLU A 48 -3.472 -8.186 -8.245 1.00 0.00 C ATOM 782 OE1 GLU A 48 -2.280 -8.533 -8.383 1.00 0.00 O ATOM 783 OE2 GLU A 48 -4.110 -7.564 -9.121 1.00 0.00 O ATOM 0 H GLU A 48 -3.172 -6.773 -3.575 1.00 0.00 H new ATOM 0 HA GLU A 48 -5.094 -8.685 -4.516 1.00 0.00 H new ATOM 0 HB2 GLU A 48 -3.541 -6.887 -5.742 1.00 0.00 H new ATOM 0 HB3 GLU A 48 -2.409 -8.223 -5.789 1.00 0.00 H new ATOM 0 HG2 GLU A 48 -4.252 -9.617 -6.858 1.00 0.00 H new ATOM 0 HG3 GLU A 48 -5.198 -8.147 -6.980 1.00 0.00 H new ATOM 790 N ILE A 49 -2.044 -9.725 -3.716 1.00 0.00 N ATOM 791 CA ILE A 49 -1.297 -10.918 -3.346 1.00 0.00 C ATOM 792 C ILE A 49 -1.936 -11.622 -2.159 1.00 0.00 C ATOM 793 O ILE A 49 -1.759 -12.821 -1.978 1.00 0.00 O ATOM 794 CB ILE A 49 0.190 -10.641 -3.038 1.00 0.00 C ATOM 795 CG1 ILE A 49 0.904 -11.969 -2.790 1.00 0.00 C ATOM 796 CG2 ILE A 49 0.354 -9.712 -1.848 1.00 0.00 C ATOM 797 CD1 ILE A 49 0.773 -12.948 -3.939 1.00 0.00 C ATOM 0 H ILE A 49 -1.501 -8.862 -3.715 1.00 0.00 H new ATOM 0 HA ILE A 49 -1.333 -11.565 -4.222 1.00 0.00 H new ATOM 0 HB ILE A 49 0.636 -10.139 -3.896 1.00 0.00 H new ATOM 0 HG12 ILE A 49 1.961 -11.776 -2.606 1.00 0.00 H new ATOM 0 HG13 ILE A 49 0.502 -12.426 -1.886 1.00 0.00 H new ATOM 0 HG21 ILE A 49 1.415 -9.541 -1.663 1.00 0.00 H new ATOM 0 HG22 ILE A 49 -0.135 -8.761 -2.059 1.00 0.00 H new ATOM 0 HG23 ILE A 49 -0.100 -10.166 -0.967 1.00 0.00 H new ATOM 0 HD11 ILE A 49 1.303 -13.868 -3.695 1.00 0.00 H new ATOM 0 HD12 ILE A 49 -0.280 -13.170 -4.109 1.00 0.00 H new ATOM 0 HD13 ILE A 49 1.202 -12.510 -4.841 1.00 0.00 H new ATOM 809 N LEU A 50 -2.691 -10.886 -1.359 1.00 0.00 N ATOM 810 CA LEU A 50 -3.359 -11.481 -0.214 1.00 0.00 C ATOM 811 C LEU A 50 -4.610 -12.213 -0.682 1.00 0.00 C ATOM 812 O LEU A 50 -4.977 -13.254 -0.140 1.00 0.00 O ATOM 813 CB LEU A 50 -3.722 -10.418 0.823 1.00 0.00 C ATOM 814 CG LEU A 50 -3.798 -10.928 2.260 1.00 0.00 C ATOM 815 CD1 LEU A 50 -2.414 -10.956 2.878 1.00 0.00 C ATOM 816 CD2 LEU A 50 -4.736 -10.058 3.085 1.00 0.00 C ATOM 0 H LEU A 50 -2.855 -9.887 -1.479 1.00 0.00 H new ATOM 0 HA LEU A 50 -2.679 -12.189 0.259 1.00 0.00 H new ATOM 0 HB2 LEU A 50 -2.985 -9.616 0.775 1.00 0.00 H new ATOM 0 HB3 LEU A 50 -4.685 -9.982 0.555 1.00 0.00 H new ATOM 0 HG LEU A 50 -4.195 -11.943 2.250 1.00 0.00 H new ATOM 0 HD11 LEU A 50 -2.480 -11.321 3.903 1.00 0.00 H new ATOM 0 HD12 LEU A 50 -1.770 -11.617 2.298 1.00 0.00 H new ATOM 0 HD13 LEU A 50 -1.995 -9.950 2.878 1.00 0.00 H new ATOM 0 HD21 LEU A 50 -4.778 -10.436 4.107 1.00 0.00 H new ATOM 0 HD22 LEU A 50 -4.368 -9.032 3.092 1.00 0.00 H new ATOM 0 HD23 LEU A 50 -5.734 -10.082 2.647 1.00 0.00 H new ATOM 828 N THR A 51 -5.256 -11.655 -1.704 1.00 0.00 N ATOM 829 CA THR A 51 -6.466 -12.242 -2.267 1.00 0.00 C ATOM 830 C THR A 51 -6.184 -13.593 -2.937 1.00 0.00 C ATOM 831 O THR A 51 -7.108 -14.372 -3.169 1.00 0.00 O ATOM 832 CB THR A 51 -7.095 -11.276 -3.276 1.00 0.00 C ATOM 833 OG1 THR A 51 -7.669 -10.164 -2.611 1.00 0.00 O ATOM 834 CG2 THR A 51 -8.177 -11.908 -4.128 1.00 0.00 C ATOM 0 H THR A 51 -4.958 -10.792 -2.160 1.00 0.00 H new ATOM 0 HA THR A 51 -7.163 -12.418 -1.448 1.00 0.00 H new ATOM 0 HB THR A 51 -6.277 -10.972 -3.929 1.00 0.00 H new ATOM 0 HG1 THR A 51 -6.963 -9.533 -2.358 1.00 0.00 H new ATOM 0 HG21 THR A 51 -8.577 -11.165 -4.819 1.00 0.00 H new ATOM 0 HG22 THR A 51 -7.756 -12.740 -4.693 1.00 0.00 H new ATOM 0 HG23 THR A 51 -8.978 -12.274 -3.486 1.00 0.00 H new ATOM 842 N PHE A 52 -4.918 -13.874 -3.253 1.00 0.00 N ATOM 843 CA PHE A 52 -4.568 -15.138 -3.899 1.00 0.00 C ATOM 844 C PHE A 52 -4.277 -16.228 -2.863 1.00 0.00 C ATOM 845 O PHE A 52 -3.443 -17.107 -3.073 1.00 0.00 O ATOM 846 CB PHE A 52 -3.392 -14.929 -4.881 1.00 0.00 C ATOM 847 CG PHE A 52 -2.036 -15.398 -4.409 1.00 0.00 C ATOM 848 CD1 PHE A 52 -1.620 -15.193 -3.104 1.00 0.00 C ATOM 849 CD2 PHE A 52 -1.172 -16.033 -5.290 1.00 0.00 C ATOM 850 CE1 PHE A 52 -0.371 -15.610 -2.683 1.00 0.00 C ATOM 851 CE2 PHE A 52 0.080 -16.450 -4.875 1.00 0.00 C ATOM 852 CZ PHE A 52 0.480 -16.239 -3.570 1.00 0.00 C ATOM 0 H PHE A 52 -4.129 -13.252 -3.075 1.00 0.00 H new ATOM 0 HA PHE A 52 -5.423 -15.484 -4.480 1.00 0.00 H new ATOM 0 HB2 PHE A 52 -3.628 -15.445 -5.812 1.00 0.00 H new ATOM 0 HB3 PHE A 52 -3.325 -13.866 -5.113 1.00 0.00 H new ATOM 0 HD1 PHE A 52 -2.280 -14.701 -2.406 1.00 0.00 H new ATOM 0 HD2 PHE A 52 -1.480 -16.203 -6.311 1.00 0.00 H new ATOM 0 HE1 PHE A 52 -0.061 -15.444 -1.662 1.00 0.00 H new ATOM 0 HE2 PHE A 52 0.744 -16.940 -5.571 1.00 0.00 H new ATOM 0 HZ PHE A 52 1.457 -16.565 -3.244 1.00 0.00 H new