USER MOD reduce.3.24.130724 H: found=0, std=0, add=283, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 245 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 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 GLN : amide:sc=-0.00381 X(o=-0.0038,f=-0.032) USER MOD Single : A 21 LYS NZ :NH3+ -155:sc= 0.599 (180deg=0.243) USER MOD Single : A 26 HIS : no HD1:sc= -3.78 K(o=-3.8,f=-2.3) USER MOD Single : A 33 GLN : amide:sc= 0 K(o=0,f=-1.2) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 THR OG1 : rot 180:sc= 0.318 USER MOD Single : A 41 CYS SG : rot 180:sc= 0 USER MOD Single : A 45 THR OG1 : rot -140:sc=-0.00184 USER MOD ----------------------------------------------------------------- ATOM 125 N LEU A 13 3.879 5.005 -5.588 1.00 0.00 N ATOM 126 CA LEU A 13 3.228 3.716 -5.429 1.00 0.00 C ATOM 127 C LEU A 13 4.134 2.789 -4.616 1.00 0.00 C ATOM 128 O LEU A 13 3.664 2.080 -3.727 1.00 0.00 O ATOM 129 CB LEU A 13 2.827 3.146 -6.790 1.00 0.00 C ATOM 130 CG LEU A 13 1.338 2.859 -6.986 1.00 0.00 C ATOM 131 CD1 LEU A 13 1.069 2.277 -8.376 1.00 0.00 C ATOM 132 CD2 LEU A 13 0.801 1.958 -5.873 1.00 0.00 C ATOM 0 HA LEU A 13 2.299 3.825 -4.870 1.00 0.00 H new ATOM 0 HB2 LEU A 13 3.146 3.845 -7.563 1.00 0.00 H new ATOM 0 HB3 LEU A 13 3.379 2.220 -6.950 1.00 0.00 H new ATOM 0 HG LEU A 13 0.798 3.804 -6.923 1.00 0.00 H new ATOM 0 HD11 LEU A 13 0.002 2.082 -8.489 1.00 0.00 H new ATOM 0 HD12 LEU A 13 1.390 2.988 -9.137 1.00 0.00 H new ATOM 0 HD13 LEU A 13 1.622 1.345 -8.494 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -0.260 1.770 -6.037 1.00 0.00 H new ATOM 0 HD22 LEU A 13 1.342 1.012 -5.878 1.00 0.00 H new ATOM 0 HD23 LEU A 13 0.938 2.449 -4.910 1.00 0.00 H new ATOM 143 N ALA A 14 5.415 2.825 -4.948 1.00 0.00 N ATOM 144 CA ALA A 14 6.391 1.997 -4.260 1.00 0.00 C ATOM 145 C ALA A 14 6.312 2.267 -2.756 1.00 0.00 C ATOM 146 O ALA A 14 6.043 1.358 -1.972 1.00 0.00 O ATOM 147 CB ALA A 14 7.785 2.270 -4.829 1.00 0.00 C ATOM 0 H ALA A 14 5.801 3.415 -5.685 1.00 0.00 H new ATOM 0 HA ALA A 14 6.176 0.940 -4.417 1.00 0.00 H new ATOM 0 HB1 ALA A 14 8.517 1.649 -4.313 1.00 0.00 H new ATOM 0 HB2 ALA A 14 7.796 2.035 -5.893 1.00 0.00 H new ATOM 0 HB3 ALA A 14 8.037 3.321 -4.687 1.00 0.00 H new ATOM 153 N THR A 15 6.552 3.520 -2.399 1.00 0.00 N ATOM 154 CA THR A 15 6.512 3.920 -1.003 1.00 0.00 C ATOM 155 C THR A 15 5.238 3.399 -0.335 1.00 0.00 C ATOM 156 O THR A 15 5.253 3.037 0.840 1.00 0.00 O ATOM 157 CB THR A 15 6.649 5.443 -0.943 1.00 0.00 C ATOM 158 OG1 THR A 15 8.013 5.682 -1.277 1.00 0.00 O ATOM 159 CG2 THR A 15 6.513 5.988 0.479 1.00 0.00 C ATOM 0 H THR A 15 6.775 4.271 -3.052 1.00 0.00 H new ATOM 0 HA THR A 15 7.338 3.482 -0.443 1.00 0.00 H new ATOM 0 HB THR A 15 5.892 5.900 -1.580 1.00 0.00 H new ATOM 0 HG1 THR A 15 8.189 6.646 -1.264 1.00 0.00 H new ATOM 0 HG21 THR A 15 6.618 7.073 0.464 1.00 0.00 H new ATOM 0 HG22 THR A 15 5.534 5.724 0.878 1.00 0.00 H new ATOM 0 HG23 THR A 15 7.290 5.557 1.110 1.00 0.00 H new ATOM 167 N LEU A 16 4.166 3.377 -1.114 1.00 0.00 N ATOM 168 CA LEU A 16 2.886 2.906 -0.612 1.00 0.00 C ATOM 169 C LEU A 16 2.991 1.415 -0.280 1.00 0.00 C ATOM 170 O LEU A 16 2.829 1.020 0.873 1.00 0.00 O ATOM 171 CB LEU A 16 1.769 3.238 -1.601 1.00 0.00 C ATOM 172 CG LEU A 16 1.639 4.710 -1.998 1.00 0.00 C ATOM 173 CD1 LEU A 16 0.329 4.965 -2.745 1.00 0.00 C ATOM 174 CD2 LEU A 16 1.791 5.622 -0.779 1.00 0.00 C ATOM 0 H LEU A 16 4.158 3.678 -2.089 1.00 0.00 H new ATOM 0 HA LEU A 16 2.626 3.421 0.312 1.00 0.00 H new ATOM 0 HB2 LEU A 16 1.926 2.651 -2.506 1.00 0.00 H new ATOM 0 HB3 LEU A 16 0.822 2.913 -1.171 1.00 0.00 H new ATOM 0 HG LEU A 16 2.451 4.951 -2.684 1.00 0.00 H new ATOM 0 HD11 LEU A 16 0.263 6.019 -3.015 1.00 0.00 H new ATOM 0 HD12 LEU A 16 0.301 4.357 -3.649 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -0.512 4.701 -2.104 1.00 0.00 H new ATOM 0 HD21 LEU A 16 1.694 6.663 -1.089 1.00 0.00 H new ATOM 0 HD22 LEU A 16 1.016 5.387 -0.050 1.00 0.00 H new ATOM 0 HD23 LEU A 16 2.771 5.467 -0.329 1.00 0.00 H new ATOM 185 N ALA A 17 3.263 0.630 -1.312 1.00 0.00 N ATOM 186 CA ALA A 17 3.390 -0.808 -1.144 1.00 0.00 C ATOM 187 C ALA A 17 4.140 -1.100 0.157 1.00 0.00 C ATOM 188 O ALA A 17 3.912 -2.130 0.791 1.00 0.00 O ATOM 189 CB ALA A 17 4.092 -1.404 -2.367 1.00 0.00 C ATOM 0 H ALA A 17 3.399 0.962 -2.267 1.00 0.00 H new ATOM 0 HA ALA A 17 2.408 -1.275 -1.071 1.00 0.00 H new ATOM 0 HB1 ALA A 17 4.188 -2.483 -2.242 1.00 0.00 H new ATOM 0 HB2 ALA A 17 3.506 -1.193 -3.262 1.00 0.00 H new ATOM 0 HB3 ALA A 17 5.083 -0.961 -2.469 1.00 0.00 H new ATOM 195 N GLN A 18 5.017 -0.175 0.518 1.00 0.00 N ATOM 196 CA GLN A 18 5.801 -0.321 1.733 1.00 0.00 C ATOM 197 C GLN A 18 4.882 -0.373 2.955 1.00 0.00 C ATOM 198 O GLN A 18 4.849 -1.373 3.670 1.00 0.00 O ATOM 199 CB GLN A 18 6.824 0.808 1.864 1.00 0.00 C ATOM 200 CG GLN A 18 8.236 0.250 2.054 1.00 0.00 C ATOM 201 CD GLN A 18 9.148 1.279 2.727 1.00 0.00 C ATOM 202 OE1 GLN A 18 8.912 1.721 3.839 1.00 0.00 O ATOM 203 NE2 GLN A 18 10.197 1.635 1.991 1.00 0.00 N ATOM 0 H GLN A 18 5.202 0.678 -0.009 1.00 0.00 H new ATOM 0 HA GLN A 18 6.351 -1.260 1.676 1.00 0.00 H new ATOM 0 HB2 GLN A 18 6.794 1.436 0.973 1.00 0.00 H new ATOM 0 HB3 GLN A 18 6.563 1.443 2.711 1.00 0.00 H new ATOM 0 HG2 GLN A 18 8.194 -0.655 2.660 1.00 0.00 H new ATOM 0 HG3 GLN A 18 8.652 -0.032 1.087 1.00 0.00 H new ATOM 0 HE21 GLN A 18 10.334 1.225 1.067 1.00 0.00 H new ATOM 0 HE22 GLN A 18 10.864 2.318 2.350 1.00 0.00 H new ATOM 210 N ARG A 19 4.157 0.717 3.157 1.00 0.00 N ATOM 211 CA ARG A 19 3.241 0.809 4.280 1.00 0.00 C ATOM 212 C ARG A 19 2.261 -0.367 4.263 1.00 0.00 C ATOM 213 O ARG A 19 2.314 -1.235 5.133 1.00 0.00 O ATOM 214 CB ARG A 19 2.453 2.120 4.242 1.00 0.00 C ATOM 215 CG ARG A 19 3.080 3.165 5.167 1.00 0.00 C ATOM 216 CD ARG A 19 4.003 4.103 4.387 1.00 0.00 C ATOM 217 NE ARG A 19 4.718 5.002 5.321 1.00 0.00 N ATOM 218 CZ ARG A 19 4.176 6.097 5.872 1.00 0.00 C ATOM 219 NH1 ARG A 19 2.912 6.435 5.587 1.00 0.00 N ATOM 220 NH2 ARG A 19 4.900 6.852 6.709 1.00 0.00 N ATOM 0 H ARG A 19 4.186 1.544 2.561 1.00 0.00 H new ATOM 0 HA ARG A 19 3.833 0.780 5.194 1.00 0.00 H new ATOM 0 HB2 ARG A 19 2.426 2.502 3.222 1.00 0.00 H new ATOM 0 HB3 ARG A 19 1.421 1.937 4.541 1.00 0.00 H new ATOM 0 HG2 ARG A 19 2.295 3.743 5.654 1.00 0.00 H new ATOM 0 HG3 ARG A 19 3.644 2.667 5.955 1.00 0.00 H new ATOM 0 HD2 ARG A 19 4.720 3.522 3.808 1.00 0.00 H new ATOM 0 HD3 ARG A 19 3.422 4.691 3.677 1.00 0.00 H new ATOM 0 HE ARG A 19 5.683 4.774 5.560 1.00 0.00 H new ATOM 0 HH11 ARG A 19 2.361 5.859 4.950 1.00 0.00 H new ATOM 0 HH12 ARG A 19 2.500 7.268 6.007 1.00 0.00 H new ATOM 0 HH21 ARG A 19 5.862 6.593 6.926 1.00 0.00 H new ATOM 0 HH22 ARG A 19 4.489 7.686 7.129 1.00 0.00 H new ATOM 231 N VAL A 20 1.391 -0.356 3.265 1.00 0.00 N ATOM 232 CA VAL A 20 0.402 -1.412 3.124 1.00 0.00 C ATOM 233 C VAL A 20 1.049 -2.759 3.450 1.00 0.00 C ATOM 234 O VAL A 20 0.430 -3.612 4.083 1.00 0.00 O ATOM 235 CB VAL A 20 -0.213 -1.368 1.723 1.00 0.00 C ATOM 236 CG1 VAL A 20 -1.445 -0.461 1.694 1.00 0.00 C ATOM 237 CG2 VAL A 20 0.818 -0.926 0.684 1.00 0.00 C ATOM 0 H VAL A 20 1.350 0.367 2.546 1.00 0.00 H new ATOM 0 HA VAL A 20 -0.416 -1.266 3.829 1.00 0.00 H new ATOM 0 HB VAL A 20 -0.534 -2.378 1.466 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -1.863 -0.447 0.687 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -2.192 -0.839 2.392 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -1.159 0.551 1.982 1.00 0.00 H new ATOM 0 HG21 VAL A 20 0.354 -0.904 -0.302 1.00 0.00 H new ATOM 0 HG22 VAL A 20 1.184 0.069 0.935 1.00 0.00 H new ATOM 0 HG23 VAL A 20 1.652 -1.628 0.677 1.00 0.00 H new ATOM 247 N LYS A 21 2.288 -2.908 3.004 1.00 0.00 N ATOM 248 CA LYS A 21 3.027 -4.137 3.241 1.00 0.00 C ATOM 249 C LYS A 21 3.406 -4.222 4.721 1.00 0.00 C ATOM 250 O LYS A 21 3.177 -5.244 5.366 1.00 0.00 O ATOM 251 CB LYS A 21 4.224 -4.233 2.293 1.00 0.00 C ATOM 252 CG LYS A 21 5.070 -5.469 2.604 1.00 0.00 C ATOM 253 CD LYS A 21 4.993 -6.488 1.466 1.00 0.00 C ATOM 254 CE LYS A 21 6.369 -7.087 1.171 1.00 0.00 C ATOM 255 NZ LYS A 21 6.284 -8.562 1.079 1.00 0.00 N ATOM 0 H LYS A 21 2.799 -2.198 2.480 1.00 0.00 H new ATOM 0 HA LYS A 21 2.405 -5.004 3.021 1.00 0.00 H new ATOM 0 HB2 LYS A 21 3.873 -4.278 1.262 1.00 0.00 H new ATOM 0 HB3 LYS A 21 4.837 -3.336 2.383 1.00 0.00 H new ATOM 0 HG2 LYS A 21 6.107 -5.173 2.762 1.00 0.00 H new ATOM 0 HG3 LYS A 21 4.724 -5.927 3.531 1.00 0.00 H new ATOM 0 HD2 LYS A 21 4.296 -7.283 1.732 1.00 0.00 H new ATOM 0 HD3 LYS A 21 4.602 -6.008 0.569 1.00 0.00 H new ATOM 0 HE2 LYS A 21 6.756 -6.680 0.237 1.00 0.00 H new ATOM 0 HE3 LYS A 21 7.071 -6.806 1.956 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 7.211 -8.978 1.302 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 5.576 -8.912 1.756 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 6.005 -8.834 0.115 1.00 0.00 H new ATOM 265 N GLU A 22 3.979 -3.134 5.214 1.00 0.00 N ATOM 266 CA GLU A 22 4.392 -3.072 6.607 1.00 0.00 C ATOM 267 C GLU A 22 3.316 -3.684 7.507 1.00 0.00 C ATOM 268 O GLU A 22 3.627 -4.269 8.543 1.00 0.00 O ATOM 269 CB GLU A 22 4.704 -1.634 7.023 1.00 0.00 C ATOM 270 CG GLU A 22 5.964 -1.575 7.889 1.00 0.00 C ATOM 271 CD GLU A 22 5.666 -2.013 9.323 1.00 0.00 C ATOM 272 OE1 GLU A 22 5.043 -1.206 10.046 1.00 0.00 O ATOM 273 OE2 GLU A 22 6.068 -3.147 9.666 1.00 0.00 O ATOM 0 H GLU A 22 4.167 -2.289 4.675 1.00 0.00 H new ATOM 0 HA GLU A 22 5.307 -3.654 6.721 1.00 0.00 H new ATOM 0 HB2 GLU A 22 4.839 -1.016 6.135 1.00 0.00 H new ATOM 0 HB3 GLU A 22 3.860 -1.220 7.574 1.00 0.00 H new ATOM 0 HG2 GLU A 22 6.734 -2.218 7.461 1.00 0.00 H new ATOM 0 HG3 GLU A 22 6.361 -0.560 7.890 1.00 0.00 H new ATOM 278 N VAL A 23 2.072 -3.527 7.079 1.00 0.00 N ATOM 279 CA VAL A 23 0.948 -4.055 7.833 1.00 0.00 C ATOM 280 C VAL A 23 0.704 -5.509 7.423 1.00 0.00 C ATOM 281 O VAL A 23 0.482 -6.369 8.274 1.00 0.00 O ATOM 282 CB VAL A 23 -0.279 -3.163 7.637 1.00 0.00 C ATOM 283 CG1 VAL A 23 -1.504 -3.756 8.337 1.00 0.00 C ATOM 284 CG2 VAL A 23 -0.005 -1.739 8.124 1.00 0.00 C ATOM 0 H VAL A 23 1.818 -3.041 6.219 1.00 0.00 H new ATOM 0 HA VAL A 23 1.167 -4.051 8.901 1.00 0.00 H new ATOM 0 HB VAL A 23 -0.493 -3.116 6.569 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -2.363 -3.103 8.183 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -1.718 -4.741 7.923 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -1.305 -3.847 9.405 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -0.893 -1.126 7.973 1.00 0.00 H new ATOM 0 HG22 VAL A 23 0.246 -1.759 9.184 1.00 0.00 H new ATOM 0 HG23 VAL A 23 0.828 -1.316 7.562 1.00 0.00 H new ATOM 294 N LEU A 24 0.751 -5.739 6.120 1.00 0.00 N ATOM 295 CA LEU A 24 0.536 -7.073 5.586 1.00 0.00 C ATOM 296 C LEU A 24 1.732 -7.469 4.718 1.00 0.00 C ATOM 297 O LEU A 24 1.744 -7.209 3.515 1.00 0.00 O ATOM 298 CB LEU A 24 -0.805 -7.148 4.856 1.00 0.00 C ATOM 299 CG LEU A 24 -2.020 -6.626 5.627 1.00 0.00 C ATOM 300 CD1 LEU A 24 -2.685 -5.468 4.882 1.00 0.00 C ATOM 301 CD2 LEU A 24 -3.006 -7.756 5.927 1.00 0.00 C ATOM 0 H LEU A 24 0.935 -5.023 5.417 1.00 0.00 H new ATOM 0 HA LEU A 24 0.473 -7.801 6.394 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -0.721 -6.586 3.926 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -0.991 -8.187 4.585 1.00 0.00 H new ATOM 0 HG LEU A 24 -1.675 -6.237 6.585 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -3.545 -5.116 5.451 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -1.970 -4.654 4.763 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -3.014 -5.808 3.900 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -3.860 -7.358 6.475 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -3.349 -8.197 4.991 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -2.512 -8.519 6.528 1.00 0.00 H new ATOM 312 N PRO A 25 2.735 -8.107 5.378 1.00 0.00 N ATOM 313 CA PRO A 25 3.934 -8.540 4.679 1.00 0.00 C ATOM 314 C PRO A 25 3.654 -9.783 3.832 1.00 0.00 C ATOM 315 O PRO A 25 4.202 -9.931 2.740 1.00 0.00 O ATOM 316 CB PRO A 25 4.959 -8.787 5.773 1.00 0.00 C ATOM 317 CG PRO A 25 4.168 -8.931 7.063 1.00 0.00 C ATOM 318 CD PRO A 25 2.756 -8.431 6.801 1.00 0.00 C ATOM 0 HA PRO A 25 4.299 -7.798 3.969 1.00 0.00 H new ATOM 0 HB2 PRO A 25 5.539 -9.687 5.568 1.00 0.00 H new ATOM 0 HB3 PRO A 25 5.666 -7.960 5.839 1.00 0.00 H new ATOM 0 HG2 PRO A 25 4.151 -9.972 7.386 1.00 0.00 H new ATOM 0 HG3 PRO A 25 4.634 -8.356 7.863 1.00 0.00 H new ATOM 0 HD2 PRO A 25 2.015 -9.192 7.045 1.00 0.00 H new ATOM 0 HD3 PRO A 25 2.526 -7.556 7.410 1.00 0.00 H new ATOM 323 N HIS A 26 2.802 -10.645 4.366 1.00 0.00 N ATOM 324 CA HIS A 26 2.443 -11.870 3.672 1.00 0.00 C ATOM 325 C HIS A 26 2.052 -11.548 2.228 1.00 0.00 C ATOM 326 O HIS A 26 2.714 -11.988 1.290 1.00 0.00 O ATOM 327 CB HIS A 26 1.346 -12.622 4.429 1.00 0.00 C ATOM 328 CG HIS A 26 0.341 -11.722 5.109 1.00 0.00 C ATOM 329 ND1 HIS A 26 -0.882 -11.403 4.546 1.00 0.00 N ATOM 330 CD2 HIS A 26 0.392 -11.079 6.311 1.00 0.00 C ATOM 331 CE1 HIS A 26 -1.529 -10.602 5.380 1.00 0.00 C ATOM 332 NE2 HIS A 26 -0.737 -10.402 6.472 1.00 0.00 N ATOM 0 H HIS A 26 2.350 -10.520 5.272 1.00 0.00 H new ATOM 0 HA HIS A 26 3.304 -12.537 3.638 1.00 0.00 H new ATOM 0 HB2 HIS A 26 0.820 -13.275 3.732 1.00 0.00 H new ATOM 0 HB3 HIS A 26 1.810 -13.263 5.179 1.00 0.00 H new ATOM 0 HD2 HIS A 26 1.212 -11.115 7.012 1.00 0.00 H new ATOM 0 HE1 HIS A 26 -2.511 -10.181 5.223 1.00 0.00 H new ATOM 0 HE2 HIS A 26 -0.974 -9.826 7.280 1.00 0.00 H new ATOM 339 N VAL A 27 0.980 -10.780 2.097 1.00 0.00 N ATOM 340 CA VAL A 27 0.493 -10.393 0.783 1.00 0.00 C ATOM 341 C VAL A 27 1.679 -9.989 -0.096 1.00 0.00 C ATOM 342 O VAL A 27 2.635 -9.383 0.385 1.00 0.00 O ATOM 343 CB VAL A 27 -0.554 -9.287 0.918 1.00 0.00 C ATOM 344 CG1 VAL A 27 -0.056 -8.168 1.835 1.00 0.00 C ATOM 345 CG2 VAL A 27 -0.952 -8.737 -0.453 1.00 0.00 C ATOM 0 H VAL A 27 0.435 -10.415 2.878 1.00 0.00 H new ATOM 0 HA VAL A 27 -0.002 -11.233 0.296 1.00 0.00 H new ATOM 0 HB VAL A 27 -1.443 -9.722 1.374 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -0.820 -7.395 1.913 1.00 0.00 H new ATOM 0 HG12 VAL A 27 0.152 -8.574 2.825 1.00 0.00 H new ATOM 0 HG13 VAL A 27 0.855 -7.737 1.421 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -1.698 -7.952 -0.328 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -0.073 -8.326 -0.950 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -1.369 -9.540 -1.060 1.00 0.00 H new ATOM 355 N PRO A 28 1.575 -10.351 -1.402 1.00 0.00 N ATOM 356 CA PRO A 28 2.628 -10.033 -2.353 1.00 0.00 C ATOM 357 C PRO A 28 2.599 -8.549 -2.726 1.00 0.00 C ATOM 358 O PRO A 28 1.670 -7.831 -2.360 1.00 0.00 O ATOM 359 CB PRO A 28 2.376 -10.949 -3.540 1.00 0.00 C ATOM 360 CG PRO A 28 0.933 -11.412 -3.410 1.00 0.00 C ATOM 361 CD PRO A 28 0.458 -11.071 -2.008 1.00 0.00 C ATOM 0 HA PRO A 28 3.626 -10.196 -1.946 1.00 0.00 H new ATOM 0 HB2 PRO A 28 2.534 -10.422 -4.481 1.00 0.00 H new ATOM 0 HB3 PRO A 28 3.061 -11.797 -3.531 1.00 0.00 H new ATOM 0 HG2 PRO A 28 0.306 -10.922 -4.155 1.00 0.00 H new ATOM 0 HG3 PRO A 28 0.859 -12.485 -3.588 1.00 0.00 H new ATOM 0 HD2 PRO A 28 -0.442 -10.456 -2.033 1.00 0.00 H new ATOM 0 HD3 PRO A 28 0.214 -11.971 -1.443 1.00 0.00 H new ATOM 366 N LEU A 29 3.627 -8.135 -3.451 1.00 0.00 N ATOM 367 CA LEU A 29 3.731 -6.750 -3.877 1.00 0.00 C ATOM 368 C LEU A 29 3.043 -6.585 -5.234 1.00 0.00 C ATOM 369 O LEU A 29 2.298 -5.630 -5.445 1.00 0.00 O ATOM 370 CB LEU A 29 5.193 -6.295 -3.870 1.00 0.00 C ATOM 371 CG LEU A 29 5.877 -6.257 -2.501 1.00 0.00 C ATOM 372 CD1 LEU A 29 7.355 -6.631 -2.617 1.00 0.00 C ATOM 373 CD2 LEU A 29 5.679 -4.898 -1.827 1.00 0.00 C ATOM 0 H LEU A 29 4.395 -8.734 -3.754 1.00 0.00 H new ATOM 0 HA LEU A 29 3.214 -6.096 -3.175 1.00 0.00 H new ATOM 0 HB2 LEU A 29 5.763 -6.959 -4.520 1.00 0.00 H new ATOM 0 HB3 LEU A 29 5.245 -5.298 -4.308 1.00 0.00 H new ATOM 0 HG LEU A 29 5.406 -7.004 -1.862 1.00 0.00 H new ATOM 0 HD11 LEU A 29 7.818 -6.596 -1.631 1.00 0.00 H new ATOM 0 HD12 LEU A 29 7.445 -7.638 -3.025 1.00 0.00 H new ATOM 0 HD13 LEU A 29 7.858 -5.926 -3.279 1.00 0.00 H new ATOM 0 HD21 LEU A 29 6.175 -4.898 -0.856 1.00 0.00 H new ATOM 0 HD22 LEU A 29 6.107 -4.115 -2.453 1.00 0.00 H new ATOM 0 HD23 LEU A 29 4.614 -4.711 -1.691 1.00 0.00 H new ATOM 384 N GLY A 30 3.319 -7.532 -6.119 1.00 0.00 N ATOM 385 CA GLY A 30 2.736 -7.503 -7.451 1.00 0.00 C ATOM 386 C GLY A 30 1.219 -7.318 -7.380 1.00 0.00 C ATOM 387 O GLY A 30 0.603 -6.845 -8.334 1.00 0.00 O ATOM 0 H GLY A 30 3.938 -8.323 -5.941 1.00 0.00 H new ATOM 0 HA2 GLY A 30 3.179 -6.691 -8.028 1.00 0.00 H new ATOM 0 HA3 GLY A 30 2.969 -8.430 -7.974 1.00 0.00 H new ATOM 391 N VAL A 31 0.660 -7.702 -6.242 1.00 0.00 N ATOM 392 CA VAL A 31 -0.774 -7.583 -6.035 1.00 0.00 C ATOM 393 C VAL A 31 -1.077 -6.252 -5.345 1.00 0.00 C ATOM 394 O VAL A 31 -2.009 -5.547 -5.729 1.00 0.00 O ATOM 395 CB VAL A 31 -1.291 -8.794 -5.254 1.00 0.00 C ATOM 396 CG1 VAL A 31 -1.201 -8.552 -3.745 1.00 0.00 C ATOM 397 CG2 VAL A 31 -2.721 -9.142 -5.669 1.00 0.00 C ATOM 0 H VAL A 31 1.174 -8.096 -5.454 1.00 0.00 H new ATOM 0 HA VAL A 31 -1.300 -7.580 -6.990 1.00 0.00 H new ATOM 0 HB VAL A 31 -0.655 -9.646 -5.495 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -1.574 -9.427 -3.213 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -0.162 -8.374 -3.466 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -1.802 -7.682 -3.479 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -3.065 -10.006 -5.100 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -3.374 -8.293 -5.470 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -2.744 -9.376 -6.733 1.00 0.00 H new ATOM 407 N ILE A 32 -0.272 -5.947 -4.338 1.00 0.00 N ATOM 408 CA ILE A 32 -0.442 -4.713 -3.590 1.00 0.00 C ATOM 409 C ILE A 32 -0.465 -3.532 -4.562 1.00 0.00 C ATOM 410 O ILE A 32 -1.367 -2.697 -4.510 1.00 0.00 O ATOM 411 CB ILE A 32 0.626 -4.593 -2.502 1.00 0.00 C ATOM 412 CG1 ILE A 32 0.305 -5.503 -1.315 1.00 0.00 C ATOM 413 CG2 ILE A 32 0.812 -3.135 -2.074 1.00 0.00 C ATOM 414 CD1 ILE A 32 1.581 -5.909 -0.574 1.00 0.00 C ATOM 0 H ILE A 32 0.500 -6.534 -4.022 1.00 0.00 H new ATOM 0 HA ILE A 32 -1.398 -4.714 -3.066 1.00 0.00 H new ATOM 0 HB ILE A 32 1.576 -4.930 -2.917 1.00 0.00 H new ATOM 0 HG12 ILE A 32 -0.369 -4.989 -0.630 1.00 0.00 H new ATOM 0 HG13 ILE A 32 -0.215 -6.394 -1.666 1.00 0.00 H new ATOM 0 HG21 ILE A 32 1.577 -3.078 -1.300 1.00 0.00 H new ATOM 0 HG22 ILE A 32 1.121 -2.540 -2.934 1.00 0.00 H new ATOM 0 HG23 ILE A 32 -0.129 -2.747 -1.684 1.00 0.00 H new ATOM 0 HD11 ILE A 32 1.324 -6.556 0.265 1.00 0.00 H new ATOM 0 HD12 ILE A 32 2.243 -6.444 -1.255 1.00 0.00 H new ATOM 0 HD13 ILE A 32 2.086 -5.017 -0.203 1.00 0.00 H new ATOM 425 N GLN A 33 0.538 -3.499 -5.427 1.00 0.00 N ATOM 426 CA GLN A 33 0.645 -2.434 -6.410 1.00 0.00 C ATOM 427 C GLN A 33 -0.613 -2.387 -7.280 1.00 0.00 C ATOM 428 O GLN A 33 -1.297 -1.366 -7.333 1.00 0.00 O ATOM 429 CB GLN A 33 1.899 -2.605 -7.270 1.00 0.00 C ATOM 430 CG GLN A 33 3.166 -2.466 -6.423 1.00 0.00 C ATOM 431 CD GLN A 33 4.409 -2.846 -7.230 1.00 0.00 C ATOM 432 OE1 GLN A 33 4.331 -3.348 -8.340 1.00 0.00 O ATOM 433 NE2 GLN A 33 5.557 -2.580 -6.613 1.00 0.00 N ATOM 0 H GLN A 33 1.284 -4.193 -5.468 1.00 0.00 H new ATOM 0 HA GLN A 33 0.734 -1.485 -5.881 1.00 0.00 H new ATOM 0 HB2 GLN A 33 1.884 -3.583 -7.751 1.00 0.00 H new ATOM 0 HB3 GLN A 33 1.904 -1.859 -8.065 1.00 0.00 H new ATOM 0 HG2 GLN A 33 3.259 -1.440 -6.067 1.00 0.00 H new ATOM 0 HG3 GLN A 33 3.091 -3.104 -5.542 1.00 0.00 H new ATOM 0 HE21 GLN A 33 5.551 -2.159 -5.684 1.00 0.00 H new ATOM 0 HE22 GLN A 33 6.443 -2.797 -7.069 1.00 0.00 H new ATOM 440 N ARG A 34 -0.879 -3.504 -7.940 1.00 0.00 N ATOM 441 CA ARG A 34 -2.043 -3.603 -8.805 1.00 0.00 C ATOM 442 C ARG A 34 -3.315 -3.270 -8.023 1.00 0.00 C ATOM 443 O ARG A 34 -4.235 -2.655 -8.560 1.00 0.00 O ATOM 444 CB ARG A 34 -2.170 -5.007 -9.399 1.00 0.00 C ATOM 445 CG ARG A 34 -2.464 -4.944 -10.899 1.00 0.00 C ATOM 446 CD ARG A 34 -1.171 -5.028 -11.714 1.00 0.00 C ATOM 447 NE ARG A 34 -1.264 -6.131 -12.697 1.00 0.00 N ATOM 448 CZ ARG A 34 -0.382 -6.332 -13.685 1.00 0.00 C ATOM 449 NH1 ARG A 34 0.663 -5.507 -13.829 1.00 0.00 N ATOM 450 NH2 ARG A 34 -0.546 -7.360 -14.530 1.00 0.00 N ATOM 0 H ARG A 34 -0.309 -4.349 -7.894 1.00 0.00 H new ATOM 0 HA ARG A 34 -1.914 -2.888 -9.617 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -1.248 -5.562 -9.229 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -2.967 -5.550 -8.891 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -3.128 -5.762 -11.178 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -2.986 -4.016 -11.133 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -0.994 -4.084 -12.230 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -0.323 -5.192 -11.050 1.00 0.00 H new ATOM 0 HE ARG A 34 -2.048 -6.778 -12.617 1.00 0.00 H new ATOM 0 HH11 ARG A 34 0.788 -4.725 -13.186 1.00 0.00 H new ATOM 0 HH12 ARG A 34 1.334 -5.661 -14.582 1.00 0.00 H new ATOM 0 HH21 ARG A 34 -1.342 -7.988 -14.420 1.00 0.00 H new ATOM 0 HH22 ARG A 34 0.125 -7.514 -15.283 1.00 0.00 H new ATOM 461 N ASP A 35 -3.327 -3.691 -6.767 1.00 0.00 N ATOM 462 CA ASP A 35 -4.471 -3.445 -5.906 1.00 0.00 C ATOM 463 C ASP A 35 -4.597 -1.942 -5.650 1.00 0.00 C ATOM 464 O ASP A 35 -5.702 -1.401 -5.638 1.00 0.00 O ATOM 465 CB ASP A 35 -4.303 -4.143 -4.555 1.00 0.00 C ATOM 466 CG ASP A 35 -5.034 -5.481 -4.422 1.00 0.00 C ATOM 467 OD1 ASP A 35 -6.005 -5.674 -5.187 1.00 0.00 O ATOM 468 OD2 ASP A 35 -4.605 -6.278 -3.562 1.00 0.00 O ATOM 0 H ASP A 35 -2.562 -4.201 -6.325 1.00 0.00 H new ATOM 0 HA ASP A 35 -5.359 -3.834 -6.405 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -3.240 -4.308 -4.378 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -4.657 -3.474 -3.771 1.00 0.00 H new ATOM 472 N LEU A 36 -3.450 -1.310 -5.451 1.00 0.00 N ATOM 473 CA LEU A 36 -3.418 0.121 -5.196 1.00 0.00 C ATOM 474 C LEU A 36 -3.968 0.864 -6.414 1.00 0.00 C ATOM 475 O LEU A 36 -4.641 1.883 -6.272 1.00 0.00 O ATOM 476 CB LEU A 36 -2.011 0.560 -4.790 1.00 0.00 C ATOM 477 CG LEU A 36 -1.573 0.186 -3.372 1.00 0.00 C ATOM 478 CD1 LEU A 36 -0.048 0.163 -3.257 1.00 0.00 C ATOM 479 CD2 LEU A 36 -2.212 1.116 -2.338 1.00 0.00 C ATOM 0 H LEU A 36 -2.536 -1.762 -5.461 1.00 0.00 H new ATOM 0 HA LEU A 36 -4.061 0.373 -4.353 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -1.300 0.128 -5.494 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -1.946 1.643 -4.895 1.00 0.00 H new ATOM 0 HG LEU A 36 -1.927 -0.823 -3.160 1.00 0.00 H new ATOM 0 HD11 LEU A 36 0.236 -0.105 -2.240 1.00 0.00 H new ATOM 0 HD12 LEU A 36 0.358 -0.571 -3.953 1.00 0.00 H new ATOM 0 HD13 LEU A 36 0.350 1.149 -3.497 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -1.885 0.829 -1.339 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -1.910 2.144 -2.537 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -3.297 1.038 -2.400 1.00 0.00 H new ATOM 490 N ALA A 37 -3.659 0.326 -7.585 1.00 0.00 N ATOM 491 CA ALA A 37 -4.114 0.926 -8.828 1.00 0.00 C ATOM 492 C ALA A 37 -5.644 0.942 -8.852 1.00 0.00 C ATOM 493 O ALA A 37 -6.249 1.801 -9.490 1.00 0.00 O ATOM 494 CB ALA A 37 -3.520 0.160 -10.012 1.00 0.00 C ATOM 0 H ALA A 37 -3.099 -0.519 -7.699 1.00 0.00 H new ATOM 0 HA ALA A 37 -3.773 1.958 -8.903 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -3.861 0.610 -10.944 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -2.432 0.204 -9.965 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -3.843 -0.880 -9.971 1.00 0.00 H new ATOM 500 N LYS A 38 -6.225 -0.019 -8.148 1.00 0.00 N ATOM 501 CA LYS A 38 -7.672 -0.125 -8.080 1.00 0.00 C ATOM 502 C LYS A 38 -8.234 1.080 -7.324 1.00 0.00 C ATOM 503 O LYS A 38 -9.304 1.585 -7.660 1.00 0.00 O ATOM 504 CB LYS A 38 -8.082 -1.472 -7.481 1.00 0.00 C ATOM 505 CG LYS A 38 -7.327 -2.623 -8.151 1.00 0.00 C ATOM 506 CD LYS A 38 -7.251 -2.421 -9.665 1.00 0.00 C ATOM 507 CE LYS A 38 -8.642 -2.501 -10.299 1.00 0.00 C ATOM 508 NZ LYS A 38 -8.846 -3.823 -10.934 1.00 0.00 N ATOM 0 H LYS A 38 -5.720 -0.731 -7.620 1.00 0.00 H new ATOM 0 HA LYS A 38 -8.103 -0.102 -9.081 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -7.880 -1.474 -6.410 1.00 0.00 H new ATOM 0 HB3 LYS A 38 -9.155 -1.617 -7.603 1.00 0.00 H new ATOM 0 HG2 LYS A 38 -6.320 -2.691 -7.739 1.00 0.00 H new ATOM 0 HG3 LYS A 38 -7.826 -3.567 -7.931 1.00 0.00 H new ATOM 0 HD2 LYS A 38 -6.803 -1.452 -9.884 1.00 0.00 H new ATOM 0 HD3 LYS A 38 -6.603 -3.179 -10.105 1.00 0.00 H new ATOM 0 HE2 LYS A 38 -9.405 -2.334 -9.539 1.00 0.00 H new ATOM 0 HE3 LYS A 38 -8.755 -1.712 -11.043 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 -9.794 -3.861 -11.359 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 -8.129 -3.967 -11.673 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 -8.758 -4.570 -10.216 1.00 0.00 H new ATOM 518 N THR A 39 -7.487 1.507 -6.317 1.00 0.00 N ATOM 519 CA THR A 39 -7.897 2.644 -5.511 1.00 0.00 C ATOM 520 C THR A 39 -6.790 3.701 -5.477 1.00 0.00 C ATOM 521 O THR A 39 -6.875 4.715 -6.168 1.00 0.00 O ATOM 522 CB THR A 39 -8.283 2.126 -4.124 1.00 0.00 C ATOM 523 OG1 THR A 39 -7.203 1.270 -3.760 1.00 0.00 O ATOM 524 CG2 THR A 39 -9.497 1.197 -4.164 1.00 0.00 C ATOM 0 H THR A 39 -6.600 1.086 -6.041 1.00 0.00 H new ATOM 0 HA THR A 39 -8.766 3.141 -5.942 1.00 0.00 H new ATOM 0 HB THR A 39 -8.493 2.970 -3.467 1.00 0.00 H new ATOM 0 HG1 THR A 39 -7.370 0.892 -2.872 1.00 0.00 H new ATOM 0 HG21 THR A 39 -9.729 0.858 -3.154 1.00 0.00 H new ATOM 0 HG22 THR A 39 -10.353 1.734 -4.572 1.00 0.00 H new ATOM 0 HG23 THR A 39 -9.275 0.336 -4.794 1.00 0.00 H new ATOM 532 N GLY A 40 -5.779 3.428 -4.667 1.00 0.00 N ATOM 533 CA GLY A 40 -4.657 4.342 -4.535 1.00 0.00 C ATOM 534 C GLY A 40 -4.596 4.935 -3.125 1.00 0.00 C ATOM 535 O GLY A 40 -3.998 5.989 -2.917 1.00 0.00 O ATOM 0 H GLY A 40 -5.713 2.586 -4.095 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -3.727 3.816 -4.753 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -4.749 5.144 -5.267 1.00 0.00 H new ATOM 539 N CYS A 41 -5.223 4.229 -2.194 1.00 0.00 N ATOM 540 CA CYS A 41 -5.247 4.672 -0.811 1.00 0.00 C ATOM 541 C CYS A 41 -4.786 3.511 0.074 1.00 0.00 C ATOM 542 O CYS A 41 -5.542 2.570 0.311 1.00 0.00 O ATOM 543 CB CYS A 41 -6.629 5.185 -0.405 1.00 0.00 C ATOM 544 SG CYS A 41 -6.671 7.012 -0.495 1.00 0.00 S ATOM 0 H CYS A 41 -5.717 3.355 -2.371 1.00 0.00 H new ATOM 0 HA CYS A 41 -4.568 5.515 -0.685 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -7.390 4.763 -1.062 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -6.864 4.857 0.608 1.00 0.00 H new ATOM 0 HG CYS A 41 -7.850 7.436 -0.150 1.00 0.00 H new ATOM 549 N VAL A 42 -3.549 3.616 0.536 1.00 0.00 N ATOM 550 CA VAL A 42 -2.979 2.586 1.389 1.00 0.00 C ATOM 551 C VAL A 42 -4.033 2.125 2.397 1.00 0.00 C ATOM 552 O VAL A 42 -4.158 0.931 2.667 1.00 0.00 O ATOM 553 CB VAL A 42 -1.702 3.105 2.054 1.00 0.00 C ATOM 554 CG1 VAL A 42 -0.483 2.860 1.163 1.00 0.00 C ATOM 555 CG2 VAL A 42 -1.832 4.587 2.409 1.00 0.00 C ATOM 0 H VAL A 42 -2.925 4.398 0.336 1.00 0.00 H new ATOM 0 HA VAL A 42 -2.691 1.716 0.798 1.00 0.00 H new ATOM 0 HB VAL A 42 -1.557 2.550 2.981 1.00 0.00 H new ATOM 0 HG11 VAL A 42 0.411 3.238 1.658 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -0.373 1.791 0.982 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -0.617 3.377 0.213 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -0.911 4.930 2.880 1.00 0.00 H new ATOM 0 HG22 VAL A 42 -2.013 5.164 1.502 1.00 0.00 H new ATOM 0 HG23 VAL A 42 -2.665 4.724 3.098 1.00 0.00 H new ATOM 565 N ASP A 43 -4.764 3.095 2.928 1.00 0.00 N ATOM 566 CA ASP A 43 -5.802 2.802 3.900 1.00 0.00 C ATOM 567 C ASP A 43 -6.842 1.876 3.267 1.00 0.00 C ATOM 568 O ASP A 43 -7.077 0.773 3.759 1.00 0.00 O ATOM 569 CB ASP A 43 -6.516 4.080 4.345 1.00 0.00 C ATOM 570 CG ASP A 43 -6.599 4.281 5.860 1.00 0.00 C ATOM 571 OD1 ASP A 43 -7.452 3.607 6.476 1.00 0.00 O ATOM 572 OD2 ASP A 43 -5.807 5.106 6.367 1.00 0.00 O ATOM 0 H ASP A 43 -4.657 4.084 2.703 1.00 0.00 H new ATOM 0 HA ASP A 43 -5.332 2.332 4.763 1.00 0.00 H new ATOM 0 HB2 ASP A 43 -6.002 4.936 3.908 1.00 0.00 H new ATOM 0 HB3 ASP A 43 -7.527 4.073 3.939 1.00 0.00 H new ATOM 576 N LEU A 44 -7.437 2.357 2.186 1.00 0.00 N ATOM 577 CA LEU A 44 -8.447 1.587 1.480 1.00 0.00 C ATOM 578 C LEU A 44 -7.975 0.137 1.348 1.00 0.00 C ATOM 579 O LEU A 44 -8.688 -0.789 1.731 1.00 0.00 O ATOM 580 CB LEU A 44 -8.786 2.246 0.142 1.00 0.00 C ATOM 581 CG LEU A 44 -10.200 2.818 0.017 1.00 0.00 C ATOM 582 CD1 LEU A 44 -10.490 3.817 1.138 1.00 0.00 C ATOM 583 CD2 LEU A 44 -10.423 3.430 -1.368 1.00 0.00 C ATOM 0 H LEU A 44 -7.239 3.272 1.781 1.00 0.00 H new ATOM 0 HA LEU A 44 -9.378 1.571 2.046 1.00 0.00 H new ATOM 0 HB2 LEU A 44 -8.073 3.051 -0.036 1.00 0.00 H new ATOM 0 HB3 LEU A 44 -8.641 1.511 -0.650 1.00 0.00 H new ATOM 0 HG LEU A 44 -10.910 1.998 0.126 1.00 0.00 H new ATOM 0 HD11 LEU A 44 -11.501 4.208 1.025 1.00 0.00 H new ATOM 0 HD12 LEU A 44 -10.400 3.318 2.103 1.00 0.00 H new ATOM 0 HD13 LEU A 44 -9.776 4.639 1.087 1.00 0.00 H new ATOM 0 HD21 LEU A 44 -11.435 3.829 -1.431 1.00 0.00 H new ATOM 0 HD22 LEU A 44 -9.705 4.234 -1.530 1.00 0.00 H new ATOM 0 HD23 LEU A 44 -10.288 2.663 -2.131 1.00 0.00 H new ATOM 594 N THR A 45 -6.775 -0.015 0.806 1.00 0.00 N ATOM 595 CA THR A 45 -6.200 -1.336 0.619 1.00 0.00 C ATOM 596 C THR A 45 -6.455 -2.207 1.851 1.00 0.00 C ATOM 597 O THR A 45 -7.089 -3.257 1.752 1.00 0.00 O ATOM 598 CB THR A 45 -4.716 -1.163 0.293 1.00 0.00 C ATOM 599 OG1 THR A 45 -4.711 -0.556 -0.996 1.00 0.00 O ATOM 600 CG2 THR A 45 -4.004 -2.501 0.079 1.00 0.00 C ATOM 0 H THR A 45 -6.185 0.755 0.490 1.00 0.00 H new ATOM 0 HA THR A 45 -6.671 -1.859 -0.213 1.00 0.00 H new ATOM 0 HB THR A 45 -4.228 -0.618 1.101 1.00 0.00 H new ATOM 0 HG1 THR A 45 -3.994 -0.946 -1.538 1.00 0.00 H new ATOM 0 HG21 THR A 45 -2.953 -2.322 -0.150 1.00 0.00 H new ATOM 0 HG22 THR A 45 -4.081 -3.103 0.984 1.00 0.00 H new ATOM 0 HG23 THR A 45 -4.470 -3.033 -0.751 1.00 0.00 H new ATOM 608 N ILE A 46 -5.948 -1.740 2.982 1.00 0.00 N ATOM 609 CA ILE A 46 -6.112 -2.464 4.231 1.00 0.00 C ATOM 610 C ILE A 46 -7.531 -3.033 4.303 1.00 0.00 C ATOM 611 O ILE A 46 -7.714 -4.229 4.524 1.00 0.00 O ATOM 612 CB ILE A 46 -5.746 -1.572 5.419 1.00 0.00 C ATOM 613 CG1 ILE A 46 -4.232 -1.527 5.625 1.00 0.00 C ATOM 614 CG2 ILE A 46 -6.484 -2.014 6.685 1.00 0.00 C ATOM 615 CD1 ILE A 46 -3.718 -0.086 5.600 1.00 0.00 C ATOM 0 H ILE A 46 -5.423 -0.869 3.060 1.00 0.00 H new ATOM 0 HA ILE A 46 -5.426 -3.310 4.274 1.00 0.00 H new ATOM 0 HB ILE A 46 -6.071 -0.556 5.195 1.00 0.00 H new ATOM 0 HG12 ILE A 46 -3.977 -1.991 6.578 1.00 0.00 H new ATOM 0 HG13 ILE A 46 -3.738 -2.107 4.845 1.00 0.00 H new ATOM 0 HG21 ILE A 46 -6.206 -1.363 7.514 1.00 0.00 H new ATOM 0 HG22 ILE A 46 -7.560 -1.951 6.520 1.00 0.00 H new ATOM 0 HG23 ILE A 46 -6.213 -3.042 6.924 1.00 0.00 H new ATOM 0 HD11 ILE A 46 -2.638 -0.082 5.749 1.00 0.00 H new ATOM 0 HD12 ILE A 46 -3.953 0.368 4.637 1.00 0.00 H new ATOM 0 HD13 ILE A 46 -4.196 0.485 6.396 1.00 0.00 H new