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 Set 1.1: A 39 THR OG1 : rot 148:sc= 0.211 USER MOD Set 1.2: A 45 THR OG1 : rot 83:sc= 0.886 USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 21 LYS NZ :NH3+ -141:sc= 0.765 (180deg=-0.0537) USER MOD Single : A 26 HIS : no HD1:sc= -1.86 X(o=-1.9,f=-1.6!) USER MOD Single : A 33 GLN : amide:sc=-0.00372 X(o=-0.0037,f=0) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 CYS SG : rot 24:sc= 0.621 USER MOD ----------------------------------------------------------------- ATOM 125 N LEU A 13 3.901 4.786 -6.035 1.00 0.00 N ATOM 126 CA LEU A 13 3.236 3.524 -5.760 1.00 0.00 C ATOM 127 C LEU A 13 4.095 2.699 -4.800 1.00 0.00 C ATOM 128 O LEU A 13 3.574 2.064 -3.883 1.00 0.00 O ATOM 129 CB LEU A 13 2.902 2.798 -7.065 1.00 0.00 C ATOM 130 CG LEU A 13 1.445 2.884 -7.526 1.00 0.00 C ATOM 131 CD1 LEU A 13 1.279 2.294 -8.927 1.00 0.00 C ATOM 132 CD2 LEU A 13 0.508 2.226 -6.511 1.00 0.00 C ATOM 0 HA LEU A 13 2.280 3.697 -5.265 1.00 0.00 H new ATOM 0 HB2 LEU A 13 3.537 3.201 -7.854 1.00 0.00 H new ATOM 0 HB3 LEU A 13 3.165 1.746 -6.950 1.00 0.00 H new ATOM 0 HG LEU A 13 1.166 3.936 -7.584 1.00 0.00 H new ATOM 0 HD11 LEU A 13 0.235 2.367 -9.231 1.00 0.00 H new ATOM 0 HD12 LEU A 13 1.902 2.847 -9.631 1.00 0.00 H new ATOM 0 HD13 LEU A 13 1.582 1.247 -8.919 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -0.521 2.301 -6.863 1.00 0.00 H new ATOM 0 HD22 LEU A 13 0.776 1.176 -6.396 1.00 0.00 H new ATOM 0 HD23 LEU A 13 0.600 2.731 -5.550 1.00 0.00 H new ATOM 143 N ALA A 14 5.397 2.733 -5.043 1.00 0.00 N ATOM 144 CA ALA A 14 6.334 1.996 -4.211 1.00 0.00 C ATOM 145 C ALA A 14 6.151 2.415 -2.752 1.00 0.00 C ATOM 146 O ALA A 14 5.787 1.595 -1.909 1.00 0.00 O ATOM 147 CB ALA A 14 7.759 2.236 -4.713 1.00 0.00 C ATOM 0 H ALA A 14 5.826 3.259 -5.804 1.00 0.00 H new ATOM 0 HA ALA A 14 6.143 0.925 -4.272 1.00 0.00 H new ATOM 0 HB1 ALA A 14 8.462 1.684 -4.090 1.00 0.00 H new ATOM 0 HB2 ALA A 14 7.844 1.895 -5.745 1.00 0.00 H new ATOM 0 HB3 ALA A 14 7.988 3.300 -4.663 1.00 0.00 H new ATOM 153 N THR A 15 6.412 3.688 -2.497 1.00 0.00 N ATOM 154 CA THR A 15 6.280 4.225 -1.153 1.00 0.00 C ATOM 155 C THR A 15 5.044 3.643 -0.465 1.00 0.00 C ATOM 156 O THR A 15 5.061 3.388 0.739 1.00 0.00 O ATOM 157 CB THR A 15 6.257 5.752 -1.254 1.00 0.00 C ATOM 158 OG1 THR A 15 7.628 6.110 -1.404 1.00 0.00 O ATOM 159 CG2 THR A 15 5.840 6.418 0.058 1.00 0.00 C ATOM 0 H THR A 15 6.714 4.364 -3.198 1.00 0.00 H new ATOM 0 HA THR A 15 7.126 3.939 -0.528 1.00 0.00 H new ATOM 0 HB THR A 15 5.574 6.054 -2.048 1.00 0.00 H new ATOM 0 HG1 THR A 15 7.705 7.084 -1.479 1.00 0.00 H new ATOM 0 HG21 THR A 15 5.840 7.501 -0.068 1.00 0.00 H new ATOM 0 HG22 THR A 15 4.839 6.085 0.333 1.00 0.00 H new ATOM 0 HG23 THR A 15 6.543 6.144 0.845 1.00 0.00 H new ATOM 167 N LEU A 16 4.000 3.450 -1.257 1.00 0.00 N ATOM 168 CA LEU A 16 2.758 2.903 -0.740 1.00 0.00 C ATOM 169 C LEU A 16 2.939 1.408 -0.466 1.00 0.00 C ATOM 170 O LEU A 16 2.806 0.962 0.672 1.00 0.00 O ATOM 171 CB LEU A 16 1.597 3.218 -1.687 1.00 0.00 C ATOM 172 CG LEU A 16 1.136 4.677 -1.718 1.00 0.00 C ATOM 173 CD1 LEU A 16 0.031 4.880 -2.756 1.00 0.00 C ATOM 174 CD2 LEU A 16 0.709 5.148 -0.327 1.00 0.00 C ATOM 0 H LEU A 16 3.989 3.663 -2.254 1.00 0.00 H new ATOM 0 HA LEU A 16 2.501 3.373 0.209 1.00 0.00 H new ATOM 0 HB2 LEU A 16 1.888 2.928 -2.697 1.00 0.00 H new ATOM 0 HB3 LEU A 16 0.747 2.595 -1.409 1.00 0.00 H new ATOM 0 HG LEU A 16 1.981 5.295 -2.021 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -0.279 5.925 -2.758 1.00 0.00 H new ATOM 0 HD12 LEU A 16 0.406 4.611 -3.744 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -0.822 4.249 -2.507 1.00 0.00 H new ATOM 0 HD21 LEU A 16 0.386 6.188 -0.378 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -0.115 4.530 0.030 1.00 0.00 H new ATOM 0 HD23 LEU A 16 1.551 5.063 0.360 1.00 0.00 H new ATOM 185 N ALA A 17 3.240 0.677 -1.529 1.00 0.00 N ATOM 186 CA ALA A 17 3.440 -0.758 -1.417 1.00 0.00 C ATOM 187 C ALA A 17 4.214 -1.062 -0.134 1.00 0.00 C ATOM 188 O ALA A 17 4.030 -2.117 0.472 1.00 0.00 O ATOM 189 CB ALA A 17 4.158 -1.272 -2.667 1.00 0.00 C ATOM 0 H ALA A 17 3.350 1.051 -2.471 1.00 0.00 H new ATOM 0 HA ALA A 17 2.483 -1.275 -1.355 1.00 0.00 H new ATOM 0 HB1 ALA A 17 4.308 -2.348 -2.584 1.00 0.00 H new ATOM 0 HB2 ALA A 17 3.553 -1.057 -3.548 1.00 0.00 H new ATOM 0 HB3 ALA A 17 5.125 -0.777 -2.761 1.00 0.00 H new ATOM 195 N GLN A 18 5.064 -0.119 0.245 1.00 0.00 N ATOM 196 CA GLN A 18 5.867 -0.272 1.446 1.00 0.00 C ATOM 197 C GLN A 18 4.970 -0.307 2.684 1.00 0.00 C ATOM 198 O GLN A 18 5.042 -1.242 3.481 1.00 0.00 O ATOM 199 CB GLN A 18 6.909 0.843 1.556 1.00 0.00 C ATOM 200 CG GLN A 18 8.172 0.493 0.768 1.00 0.00 C ATOM 201 CD GLN A 18 9.304 0.067 1.706 1.00 0.00 C ATOM 202 OE1 GLN A 18 10.096 0.871 2.168 1.00 0.00 O ATOM 203 NE2 GLN A 18 9.334 -1.238 1.960 1.00 0.00 N ATOM 0 H GLN A 18 5.214 0.755 -0.259 1.00 0.00 H new ATOM 0 HA GLN A 18 6.402 -1.219 1.382 1.00 0.00 H new ATOM 0 HB2 GLN A 18 6.489 1.776 1.181 1.00 0.00 H new ATOM 0 HB3 GLN A 18 7.163 1.006 2.603 1.00 0.00 H new ATOM 0 HG2 GLN A 18 7.955 -0.312 0.065 1.00 0.00 H new ATOM 0 HG3 GLN A 18 8.488 1.354 0.179 1.00 0.00 H new ATOM 0 HE21 GLN A 18 8.640 -1.856 1.539 1.00 0.00 H new ATOM 0 HE22 GLN A 18 10.051 -1.621 2.575 1.00 0.00 H new ATOM 210 N ARG A 19 4.144 0.722 2.806 1.00 0.00 N ATOM 211 CA ARG A 19 3.233 0.819 3.933 1.00 0.00 C ATOM 212 C ARG A 19 2.233 -0.338 3.911 1.00 0.00 C ATOM 213 O ARG A 19 2.265 -1.208 4.781 1.00 0.00 O ATOM 214 CB ARG A 19 2.468 2.144 3.910 1.00 0.00 C ATOM 215 CG ARG A 19 3.428 3.330 3.801 1.00 0.00 C ATOM 216 CD ARG A 19 2.761 4.622 4.274 1.00 0.00 C ATOM 217 NE ARG A 19 3.723 5.435 5.052 1.00 0.00 N ATOM 218 CZ ARG A 19 4.081 5.168 6.315 1.00 0.00 C ATOM 219 NH1 ARG A 19 3.560 4.111 6.951 1.00 0.00 N ATOM 220 NH2 ARG A 19 4.962 5.960 6.942 1.00 0.00 N ATOM 0 H ARG A 19 4.087 1.495 2.143 1.00 0.00 H new ATOM 0 HA ARG A 19 3.829 0.771 4.844 1.00 0.00 H new ATOM 0 HB2 ARG A 19 1.776 2.154 3.068 1.00 0.00 H new ATOM 0 HB3 ARG A 19 1.870 2.238 4.816 1.00 0.00 H new ATOM 0 HG2 ARG A 19 4.319 3.137 4.398 1.00 0.00 H new ATOM 0 HG3 ARG A 19 3.756 3.443 2.768 1.00 0.00 H new ATOM 0 HD2 ARG A 19 2.402 5.191 3.416 1.00 0.00 H new ATOM 0 HD3 ARG A 19 1.891 4.388 4.887 1.00 0.00 H new ATOM 0 HE ARG A 19 4.139 6.249 4.598 1.00 0.00 H new ATOM 0 HH11 ARG A 19 2.890 3.508 6.474 1.00 0.00 H new ATOM 0 HH12 ARG A 19 3.833 3.909 7.913 1.00 0.00 H new ATOM 0 HH21 ARG A 19 5.359 6.765 6.457 1.00 0.00 H new ATOM 0 HH22 ARG A 19 5.235 5.758 7.904 1.00 0.00 H new ATOM 231 N VAL A 20 1.369 -0.313 2.907 1.00 0.00 N ATOM 232 CA VAL A 20 0.362 -1.350 2.760 1.00 0.00 C ATOM 233 C VAL A 20 0.978 -2.707 3.107 1.00 0.00 C ATOM 234 O VAL A 20 0.340 -3.535 3.755 1.00 0.00 O ATOM 235 CB VAL A 20 -0.232 -1.306 1.350 1.00 0.00 C ATOM 236 CG1 VAL A 20 -1.450 -0.381 1.297 1.00 0.00 C ATOM 237 CG2 VAL A 20 0.822 -0.886 0.324 1.00 0.00 C ATOM 0 H VAL A 20 1.346 0.409 2.187 1.00 0.00 H new ATOM 0 HA VAL A 20 -0.463 -1.182 3.452 1.00 0.00 H new ATOM 0 HB VAL A 20 -0.565 -2.312 1.095 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -1.853 -0.368 0.284 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -2.213 -0.744 1.986 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -1.153 0.628 1.583 1.00 0.00 H new ATOM 0 HG21 VAL A 20 0.374 -0.863 -0.669 1.00 0.00 H new ATOM 0 HG22 VAL A 20 1.199 0.105 0.575 1.00 0.00 H new ATOM 0 HG23 VAL A 20 1.645 -1.601 0.334 1.00 0.00 H new ATOM 247 N LYS A 21 2.212 -2.892 2.660 1.00 0.00 N ATOM 248 CA LYS A 21 2.922 -4.134 2.916 1.00 0.00 C ATOM 249 C LYS A 21 3.237 -4.238 4.410 1.00 0.00 C ATOM 250 O LYS A 21 2.945 -5.255 5.038 1.00 0.00 O ATOM 251 CB LYS A 21 4.157 -4.239 2.018 1.00 0.00 C ATOM 252 CG LYS A 21 4.963 -5.500 2.341 1.00 0.00 C ATOM 253 CD LYS A 21 4.422 -6.707 1.573 1.00 0.00 C ATOM 254 CE LYS A 21 5.456 -7.835 1.526 1.00 0.00 C ATOM 255 NZ LYS A 21 5.160 -8.762 0.411 1.00 0.00 N ATOM 0 H LYS A 21 2.738 -2.203 2.122 1.00 0.00 H new ATOM 0 HA LYS A 21 2.297 -4.990 2.662 1.00 0.00 H new ATOM 0 HB2 LYS A 21 3.850 -4.257 0.972 1.00 0.00 H new ATOM 0 HB3 LYS A 21 4.784 -3.358 2.151 1.00 0.00 H new ATOM 0 HG2 LYS A 21 6.011 -5.342 2.086 1.00 0.00 H new ATOM 0 HG3 LYS A 21 4.922 -5.698 3.412 1.00 0.00 H new ATOM 0 HD2 LYS A 21 3.509 -7.065 2.048 1.00 0.00 H new ATOM 0 HD3 LYS A 21 4.158 -6.409 0.559 1.00 0.00 H new ATOM 0 HE2 LYS A 21 6.455 -7.416 1.403 1.00 0.00 H new ATOM 0 HE3 LYS A 21 5.452 -8.379 2.470 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 5.344 -9.740 0.714 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 4.162 -8.667 0.136 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 5.766 -8.532 -0.402 1.00 0.00 H new ATOM 265 N GLU A 22 3.826 -3.174 4.934 1.00 0.00 N ATOM 266 CA GLU A 22 4.182 -3.134 6.341 1.00 0.00 C ATOM 267 C GLU A 22 3.044 -3.699 7.195 1.00 0.00 C ATOM 268 O GLU A 22 3.286 -4.435 8.149 1.00 0.00 O ATOM 269 CB GLU A 22 4.539 -1.711 6.776 1.00 0.00 C ATOM 270 CG GLU A 22 5.985 -1.372 6.412 1.00 0.00 C ATOM 271 CD GLU A 22 6.872 -1.341 7.659 1.00 0.00 C ATOM 272 OE1 GLU A 22 6.433 -0.725 8.653 1.00 0.00 O ATOM 273 OE2 GLU A 22 7.969 -1.935 7.590 1.00 0.00 O ATOM 0 H GLU A 22 4.066 -2.333 4.409 1.00 0.00 H new ATOM 0 HA GLU A 22 5.064 -3.757 6.489 1.00 0.00 H new ATOM 0 HB2 GLU A 22 3.864 -1.001 6.298 1.00 0.00 H new ATOM 0 HB3 GLU A 22 4.398 -1.610 7.852 1.00 0.00 H new ATOM 0 HG2 GLU A 22 6.369 -2.109 5.707 1.00 0.00 H new ATOM 0 HG3 GLU A 22 6.021 -0.404 5.912 1.00 0.00 H new ATOM 278 N VAL A 23 1.828 -3.333 6.818 1.00 0.00 N ATOM 279 CA VAL A 23 0.652 -3.795 7.536 1.00 0.00 C ATOM 280 C VAL A 23 0.348 -5.238 7.132 1.00 0.00 C ATOM 281 O VAL A 23 0.037 -6.072 7.981 1.00 0.00 O ATOM 282 CB VAL A 23 -0.520 -2.843 7.286 1.00 0.00 C ATOM 283 CG1 VAL A 23 -1.796 -3.358 7.956 1.00 0.00 C ATOM 284 CG2 VAL A 23 -0.186 -1.426 7.756 1.00 0.00 C ATOM 0 H VAL A 23 1.631 -2.722 6.025 1.00 0.00 H new ATOM 0 HA VAL A 23 0.833 -3.791 8.611 1.00 0.00 H new ATOM 0 HB VAL A 23 -0.698 -2.805 6.211 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -2.614 -2.664 7.763 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -2.049 -4.338 7.552 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -1.635 -3.440 9.031 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -1.036 -0.770 7.567 1.00 0.00 H new ATOM 0 HG22 VAL A 23 0.032 -1.439 8.824 1.00 0.00 H new ATOM 0 HG23 VAL A 23 0.684 -1.058 7.213 1.00 0.00 H new ATOM 294 N LEU A 24 0.446 -5.490 5.834 1.00 0.00 N ATOM 295 CA LEU A 24 0.184 -6.819 5.308 1.00 0.00 C ATOM 296 C LEU A 24 1.411 -7.306 4.535 1.00 0.00 C ATOM 297 O LEU A 24 1.527 -7.071 3.334 1.00 0.00 O ATOM 298 CB LEU A 24 -1.104 -6.823 4.483 1.00 0.00 C ATOM 299 CG LEU A 24 -2.318 -6.153 5.130 1.00 0.00 C ATOM 300 CD1 LEU A 24 -3.196 -5.476 4.077 1.00 0.00 C ATOM 301 CD2 LEU A 24 -3.106 -7.151 5.980 1.00 0.00 C ATOM 0 H LEU A 24 0.703 -4.796 5.132 1.00 0.00 H new ATOM 0 HA LEU A 24 0.017 -7.526 6.121 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -0.905 -6.328 3.533 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -1.363 -7.857 4.256 1.00 0.00 H new ATOM 0 HG LEU A 24 -1.961 -5.372 5.801 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -4.052 -5.008 4.563 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -2.616 -4.716 3.553 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -3.547 -6.221 3.363 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -3.964 -6.649 6.429 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -3.453 -7.970 5.351 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -2.464 -7.545 6.767 1.00 0.00 H new ATOM 312 N PRO A 25 2.320 -7.996 5.276 1.00 0.00 N ATOM 313 CA PRO A 25 3.535 -8.519 4.673 1.00 0.00 C ATOM 314 C PRO A 25 3.236 -9.756 3.825 1.00 0.00 C ATOM 315 O PRO A 25 3.743 -9.888 2.713 1.00 0.00 O ATOM 316 CB PRO A 25 4.461 -8.810 5.843 1.00 0.00 C ATOM 317 CG PRO A 25 3.570 -8.877 7.073 1.00 0.00 C ATOM 318 CD PRO A 25 2.216 -8.293 6.702 1.00 0.00 C ATOM 0 HA PRO A 25 3.999 -7.816 3.981 1.00 0.00 H new ATOM 0 HB2 PRO A 25 4.994 -9.749 5.695 1.00 0.00 H new ATOM 0 HB3 PRO A 25 5.214 -8.029 5.948 1.00 0.00 H new ATOM 0 HG2 PRO A 25 3.461 -9.908 7.410 1.00 0.00 H new ATOM 0 HG3 PRO A 25 4.014 -8.318 7.897 1.00 0.00 H new ATOM 0 HD2 PRO A 25 1.411 -9.000 6.902 1.00 0.00 H new ATOM 0 HD3 PRO A 25 2.001 -7.394 7.279 1.00 0.00 H new ATOM 323 N HIS A 26 2.414 -10.633 4.383 1.00 0.00 N ATOM 324 CA HIS A 26 2.042 -11.855 3.692 1.00 0.00 C ATOM 325 C HIS A 26 1.746 -11.545 2.224 1.00 0.00 C ATOM 326 O HIS A 26 2.445 -12.023 1.331 1.00 0.00 O ATOM 327 CB HIS A 26 0.873 -12.545 4.400 1.00 0.00 C ATOM 328 CG HIS A 26 -0.123 -11.592 5.013 1.00 0.00 C ATOM 329 ND1 HIS A 26 -1.271 -11.183 4.359 1.00 0.00 N ATOM 330 CD2 HIS A 26 -0.130 -10.970 6.228 1.00 0.00 C ATOM 331 CE1 HIS A 26 -1.933 -10.354 5.152 1.00 0.00 C ATOM 332 NE2 HIS A 26 -1.224 -10.223 6.309 1.00 0.00 N ATOM 0 H HIS A 26 1.995 -10.521 5.306 1.00 0.00 H new ATOM 0 HA HIS A 26 2.874 -12.559 3.718 1.00 0.00 H new ATOM 0 HB2 HIS A 26 0.355 -13.185 3.685 1.00 0.00 H new ATOM 0 HB3 HIS A 26 1.267 -13.194 5.182 1.00 0.00 H new ATOM 0 HD2 HIS A 26 0.626 -11.069 6.993 1.00 0.00 H new ATOM 0 HE1 HIS A 26 -2.870 -9.868 4.922 1.00 0.00 H new ATOM 0 HE2 HIS A 26 -1.491 -9.645 7.106 1.00 0.00 H new ATOM 339 N VAL A 27 0.708 -10.747 2.018 1.00 0.00 N ATOM 340 CA VAL A 27 0.311 -10.368 0.674 1.00 0.00 C ATOM 341 C VAL A 27 1.558 -10.029 -0.146 1.00 0.00 C ATOM 342 O VAL A 27 2.509 -9.451 0.376 1.00 0.00 O ATOM 343 CB VAL A 27 -0.697 -9.218 0.730 1.00 0.00 C ATOM 344 CG1 VAL A 27 -0.204 -8.102 1.654 1.00 0.00 C ATOM 345 CG2 VAL A 27 -0.995 -8.679 -0.671 1.00 0.00 C ATOM 0 H VAL A 27 0.130 -10.353 2.760 1.00 0.00 H new ATOM 0 HA VAL A 27 -0.190 -11.198 0.176 1.00 0.00 H new ATOM 0 HB VAL A 27 -1.627 -9.608 1.142 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -0.938 -7.297 1.676 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -0.068 -8.497 2.661 1.00 0.00 H new ATOM 0 HG13 VAL A 27 0.746 -7.716 1.284 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -1.714 -7.863 -0.601 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -0.073 -8.313 -1.124 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -1.410 -9.477 -1.287 1.00 0.00 H new ATOM 355 N PRO A 28 1.511 -10.413 -1.449 1.00 0.00 N ATOM 356 CA PRO A 28 2.626 -10.156 -2.346 1.00 0.00 C ATOM 357 C PRO A 28 2.678 -8.680 -2.747 1.00 0.00 C ATOM 358 O PRO A 28 1.711 -7.945 -2.551 1.00 0.00 O ATOM 359 CB PRO A 28 2.402 -11.085 -3.528 1.00 0.00 C ATOM 360 CG PRO A 28 0.938 -11.488 -3.470 1.00 0.00 C ATOM 361 CD PRO A 28 0.401 -11.100 -2.102 1.00 0.00 C ATOM 0 HA PRO A 28 3.593 -10.350 -1.882 1.00 0.00 H new ATOM 0 HB2 PRO A 28 2.632 -10.583 -4.468 1.00 0.00 H new ATOM 0 HB3 PRO A 28 3.050 -11.959 -3.466 1.00 0.00 H new ATOM 0 HG2 PRO A 28 0.373 -10.989 -4.257 1.00 0.00 H new ATOM 0 HG3 PRO A 28 0.831 -12.561 -3.632 1.00 0.00 H new ATOM 0 HD2 PRO A 28 -0.471 -10.451 -2.188 1.00 0.00 H new ATOM 0 HD3 PRO A 28 0.090 -11.978 -1.535 1.00 0.00 H new ATOM 366 N LEU A 29 3.816 -8.290 -3.301 1.00 0.00 N ATOM 367 CA LEU A 29 4.007 -6.915 -3.731 1.00 0.00 C ATOM 368 C LEU A 29 3.445 -6.745 -5.144 1.00 0.00 C ATOM 369 O LEU A 29 2.918 -5.686 -5.482 1.00 0.00 O ATOM 370 CB LEU A 29 5.478 -6.513 -3.601 1.00 0.00 C ATOM 371 CG LEU A 29 5.939 -6.096 -2.202 1.00 0.00 C ATOM 372 CD1 LEU A 29 7.462 -5.977 -2.140 1.00 0.00 C ATOM 373 CD2 LEU A 29 5.244 -4.808 -1.758 1.00 0.00 C ATOM 0 H LEU A 29 4.616 -8.902 -3.462 1.00 0.00 H new ATOM 0 HA LEU A 29 3.456 -6.233 -3.084 1.00 0.00 H new ATOM 0 HB2 LEU A 29 6.093 -7.350 -3.930 1.00 0.00 H new ATOM 0 HB3 LEU A 29 5.670 -5.688 -4.286 1.00 0.00 H new ATOM 0 HG LEU A 29 5.649 -6.877 -1.499 1.00 0.00 H new ATOM 0 HD11 LEU A 29 7.763 -5.680 -1.136 1.00 0.00 H new ATOM 0 HD12 LEU A 29 7.912 -6.939 -2.384 1.00 0.00 H new ATOM 0 HD13 LEU A 29 7.798 -5.227 -2.856 1.00 0.00 H new ATOM 0 HD21 LEU A 29 5.589 -4.533 -0.761 1.00 0.00 H new ATOM 0 HD22 LEU A 29 5.482 -4.007 -2.458 1.00 0.00 H new ATOM 0 HD23 LEU A 29 4.165 -4.965 -1.738 1.00 0.00 H new ATOM 384 N GLY A 30 3.578 -7.803 -5.930 1.00 0.00 N ATOM 385 CA GLY A 30 3.090 -7.783 -7.298 1.00 0.00 C ATOM 386 C GLY A 30 1.589 -7.490 -7.342 1.00 0.00 C ATOM 387 O GLY A 30 1.100 -6.874 -8.287 1.00 0.00 O ATOM 0 H GLY A 30 4.016 -8.679 -5.646 1.00 0.00 H new ATOM 0 HA2 GLY A 30 3.628 -7.026 -7.869 1.00 0.00 H new ATOM 0 HA3 GLY A 30 3.291 -8.743 -7.773 1.00 0.00 H new ATOM 391 N VAL A 31 0.900 -7.943 -6.305 1.00 0.00 N ATOM 392 CA VAL A 31 -0.535 -7.737 -6.212 1.00 0.00 C ATOM 393 C VAL A 31 -0.810 -6.374 -5.571 1.00 0.00 C ATOM 394 O VAL A 31 -1.643 -5.611 -6.058 1.00 0.00 O ATOM 395 CB VAL A 31 -1.183 -8.896 -5.452 1.00 0.00 C ATOM 396 CG1 VAL A 31 -1.154 -8.647 -3.943 1.00 0.00 C ATOM 397 CG2 VAL A 31 -2.612 -9.141 -5.940 1.00 0.00 C ATOM 0 H VAL A 31 1.309 -8.452 -5.522 1.00 0.00 H new ATOM 0 HA VAL A 31 -0.984 -7.726 -7.205 1.00 0.00 H new ATOM 0 HB VAL A 31 -0.601 -9.795 -5.654 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -1.621 -9.486 -3.427 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -0.121 -8.546 -3.611 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -1.700 -7.731 -3.715 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -3.049 -9.970 -5.383 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -3.209 -8.243 -5.783 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -2.597 -9.385 -7.002 1.00 0.00 H new ATOM 407 N ILE A 32 -0.093 -6.111 -4.488 1.00 0.00 N ATOM 408 CA ILE A 32 -0.249 -4.854 -3.776 1.00 0.00 C ATOM 409 C ILE A 32 -0.148 -3.694 -4.769 1.00 0.00 C ATOM 410 O ILE A 32 -1.019 -2.826 -4.805 1.00 0.00 O ATOM 411 CB ILE A 32 0.751 -4.765 -2.622 1.00 0.00 C ATOM 412 CG1 ILE A 32 0.275 -5.582 -1.418 1.00 0.00 C ATOM 413 CG2 ILE A 32 1.031 -3.307 -2.250 1.00 0.00 C ATOM 414 CD1 ILE A 32 1.458 -6.040 -0.564 1.00 0.00 C ATOM 0 H ILE A 32 0.597 -6.746 -4.087 1.00 0.00 H new ATOM 0 HA ILE A 32 -1.236 -4.796 -3.317 1.00 0.00 H new ATOM 0 HB ILE A 32 1.694 -5.200 -2.954 1.00 0.00 H new ATOM 0 HG12 ILE A 32 -0.404 -4.982 -0.813 1.00 0.00 H new ATOM 0 HG13 ILE A 32 -0.287 -6.450 -1.762 1.00 0.00 H new ATOM 0 HG21 ILE A 32 1.745 -3.272 -1.427 1.00 0.00 H new ATOM 0 HG22 ILE A 32 1.445 -2.785 -3.112 1.00 0.00 H new ATOM 0 HG23 ILE A 32 0.102 -2.824 -1.945 1.00 0.00 H new ATOM 0 HD11 ILE A 32 1.092 -6.618 0.284 1.00 0.00 H new ATOM 0 HD12 ILE A 32 2.123 -6.660 -1.166 1.00 0.00 H new ATOM 0 HD13 ILE A 32 2.004 -5.169 -0.201 1.00 0.00 H new ATOM 425 N GLN A 33 0.922 -3.717 -5.549 1.00 0.00 N ATOM 426 CA GLN A 33 1.149 -2.677 -6.539 1.00 0.00 C ATOM 427 C GLN A 33 -0.135 -2.408 -7.327 1.00 0.00 C ATOM 428 O GLN A 33 -0.522 -1.255 -7.512 1.00 0.00 O ATOM 429 CB GLN A 33 2.298 -3.054 -7.476 1.00 0.00 C ATOM 430 CG GLN A 33 3.651 -2.700 -6.854 1.00 0.00 C ATOM 431 CD GLN A 33 4.786 -2.904 -7.859 1.00 0.00 C ATOM 432 OE1 GLN A 33 4.991 -2.119 -8.769 1.00 0.00 O ATOM 433 NE2 GLN A 33 5.511 -3.998 -7.642 1.00 0.00 N ATOM 0 H GLN A 33 1.642 -4.439 -5.516 1.00 0.00 H new ATOM 0 HA GLN A 33 1.433 -1.762 -6.019 1.00 0.00 H new ATOM 0 HB2 GLN A 33 2.261 -4.122 -7.691 1.00 0.00 H new ATOM 0 HB3 GLN A 33 2.183 -2.533 -8.426 1.00 0.00 H new ATOM 0 HG2 GLN A 33 3.640 -1.663 -6.517 1.00 0.00 H new ATOM 0 HG3 GLN A 33 3.824 -3.319 -5.974 1.00 0.00 H new ATOM 0 HE21 GLN A 33 5.285 -4.613 -6.860 1.00 0.00 H new ATOM 0 HE22 GLN A 33 6.293 -4.222 -8.257 1.00 0.00 H new ATOM 440 N ARG A 34 -0.758 -3.489 -7.770 1.00 0.00 N ATOM 441 CA ARG A 34 -1.990 -3.383 -8.534 1.00 0.00 C ATOM 442 C ARG A 34 -3.154 -3.007 -7.615 1.00 0.00 C ATOM 443 O ARG A 34 -3.933 -2.109 -7.930 1.00 0.00 O ATOM 444 CB ARG A 34 -2.313 -4.699 -9.243 1.00 0.00 C ATOM 445 CG ARG A 34 -2.376 -4.504 -10.759 1.00 0.00 C ATOM 446 CD ARG A 34 -1.070 -4.943 -11.423 1.00 0.00 C ATOM 447 NE ARG A 34 -0.545 -3.855 -12.278 1.00 0.00 N ATOM 448 CZ ARG A 34 0.442 -4.010 -13.171 1.00 0.00 C ATOM 449 NH1 ARG A 34 1.018 -5.208 -13.331 1.00 0.00 N ATOM 450 NH2 ARG A 34 0.853 -2.965 -13.903 1.00 0.00 N ATOM 0 H ARG A 34 -0.433 -4.443 -7.615 1.00 0.00 H new ATOM 0 HA ARG A 34 -1.849 -2.605 -9.284 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -1.554 -5.443 -9.000 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -3.266 -5.086 -8.883 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -3.207 -5.078 -11.169 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -2.569 -3.456 -10.987 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -0.335 -5.204 -10.661 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -1.240 -5.837 -12.022 1.00 0.00 H new ATOM 0 HE ARG A 34 -0.961 -2.929 -12.181 1.00 0.00 H new ATOM 0 HH11 ARG A 34 0.706 -6.003 -12.773 1.00 0.00 H new ATOM 0 HH12 ARG A 34 1.769 -5.326 -14.011 1.00 0.00 H new ATOM 0 HH21 ARG A 34 0.415 -2.052 -13.780 1.00 0.00 H new ATOM 0 HH22 ARG A 34 1.604 -3.083 -14.583 1.00 0.00 H new ATOM 461 N ASP A 35 -3.235 -3.713 -6.497 1.00 0.00 N ATOM 462 CA ASP A 35 -4.290 -3.466 -5.530 1.00 0.00 C ATOM 463 C ASP A 35 -4.326 -1.974 -5.190 1.00 0.00 C ATOM 464 O ASP A 35 -5.390 -1.417 -4.928 1.00 0.00 O ATOM 465 CB ASP A 35 -4.044 -4.240 -4.234 1.00 0.00 C ATOM 466 CG ASP A 35 -4.322 -5.741 -4.315 1.00 0.00 C ATOM 467 OD1 ASP A 35 -5.253 -6.107 -5.065 1.00 0.00 O ATOM 468 OD2 ASP A 35 -3.599 -6.491 -3.624 1.00 0.00 O ATOM 0 H ASP A 35 -2.586 -4.457 -6.239 1.00 0.00 H new ATOM 0 HA ASP A 35 -5.232 -3.792 -5.970 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -3.007 -4.094 -3.932 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -4.668 -3.812 -3.449 1.00 0.00 H new ATOM 472 N LEU A 36 -3.147 -1.369 -5.206 1.00 0.00 N ATOM 473 CA LEU A 36 -3.029 0.048 -4.903 1.00 0.00 C ATOM 474 C LEU A 36 -3.821 0.853 -5.934 1.00 0.00 C ATOM 475 O LEU A 36 -4.721 1.612 -5.576 1.00 0.00 O ATOM 476 CB LEU A 36 -1.557 0.454 -4.804 1.00 0.00 C ATOM 477 CG LEU A 36 -0.872 0.174 -3.465 1.00 0.00 C ATOM 478 CD1 LEU A 36 0.627 0.466 -3.545 1.00 0.00 C ATOM 479 CD2 LEU A 36 -1.547 0.949 -2.332 1.00 0.00 C ATOM 0 H LEU A 36 -2.265 -1.834 -5.424 1.00 0.00 H new ATOM 0 HA LEU A 36 -3.462 0.266 -3.927 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -1.004 -0.064 -5.588 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -1.480 1.521 -5.013 1.00 0.00 H new ATOM 0 HG LEU A 36 -0.982 -0.887 -3.240 1.00 0.00 H new ATOM 0 HD11 LEU A 36 1.090 0.259 -2.580 1.00 0.00 H new ATOM 0 HD12 LEU A 36 1.081 -0.166 -4.308 1.00 0.00 H new ATOM 0 HD13 LEU A 36 0.780 1.514 -3.803 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -1.041 0.732 -1.391 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -1.489 2.018 -2.537 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -2.593 0.650 -2.259 1.00 0.00 H new ATOM 490 N ALA A 37 -3.458 0.661 -7.194 1.00 0.00 N ATOM 491 CA ALA A 37 -4.125 1.360 -8.280 1.00 0.00 C ATOM 492 C ALA A 37 -5.626 1.068 -8.224 1.00 0.00 C ATOM 493 O ALA A 37 -6.432 1.847 -8.730 1.00 0.00 O ATOM 494 CB ALA A 37 -3.500 0.946 -9.613 1.00 0.00 C ATOM 0 H ALA A 37 -2.711 0.032 -7.487 1.00 0.00 H new ATOM 0 HA ALA A 37 -3.995 2.438 -8.180 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -4.000 1.470 -10.428 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -2.440 1.202 -9.613 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -3.613 -0.129 -9.750 1.00 0.00 H new ATOM 500 N LYS A 38 -5.954 -0.056 -7.604 1.00 0.00 N ATOM 501 CA LYS A 38 -7.344 -0.461 -7.475 1.00 0.00 C ATOM 502 C LYS A 38 -8.087 0.554 -6.603 1.00 0.00 C ATOM 503 O LYS A 38 -9.314 0.636 -6.649 1.00 0.00 O ATOM 504 CB LYS A 38 -7.439 -1.898 -6.961 1.00 0.00 C ATOM 505 CG LYS A 38 -8.050 -2.820 -8.020 1.00 0.00 C ATOM 506 CD LYS A 38 -7.001 -3.249 -9.047 1.00 0.00 C ATOM 507 CE LYS A 38 -7.208 -2.525 -10.378 1.00 0.00 C ATOM 508 NZ LYS A 38 -5.959 -2.531 -11.171 1.00 0.00 N ATOM 0 H LYS A 38 -5.282 -0.699 -7.186 1.00 0.00 H new ATOM 0 HA LYS A 38 -7.832 -0.463 -8.450 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -6.446 -2.257 -6.690 1.00 0.00 H new ATOM 0 HB3 LYS A 38 -8.046 -1.925 -6.056 1.00 0.00 H new ATOM 0 HG2 LYS A 38 -8.474 -3.701 -7.539 1.00 0.00 H new ATOM 0 HG3 LYS A 38 -8.869 -2.307 -8.524 1.00 0.00 H new ATOM 0 HD2 LYS A 38 -6.003 -3.035 -8.664 1.00 0.00 H new ATOM 0 HD3 LYS A 38 -7.058 -4.326 -9.202 1.00 0.00 H new ATOM 0 HE2 LYS A 38 -8.006 -3.009 -10.942 1.00 0.00 H new ATOM 0 HE3 LYS A 38 -7.524 -1.498 -10.195 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 -6.117 -2.035 -12.072 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 -5.207 -2.049 -10.638 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 -5.674 -3.513 -11.362 1.00 0.00 H new ATOM 518 N THR A 39 -7.313 1.300 -5.829 1.00 0.00 N ATOM 519 CA THR A 39 -7.883 2.305 -4.948 1.00 0.00 C ATOM 520 C THR A 39 -7.035 3.578 -4.973 1.00 0.00 C ATOM 521 O THR A 39 -7.425 4.577 -5.579 1.00 0.00 O ATOM 522 CB THR A 39 -8.016 1.691 -3.554 1.00 0.00 C ATOM 523 OG1 THR A 39 -6.818 0.937 -3.390 1.00 0.00 O ATOM 524 CG2 THR A 39 -9.128 0.644 -3.478 1.00 0.00 C ATOM 0 H THR A 39 -6.296 1.229 -5.794 1.00 0.00 H new ATOM 0 HA THR A 39 -8.876 2.607 -5.282 1.00 0.00 H new ATOM 0 HB THR A 39 -8.211 2.480 -2.828 1.00 0.00 H new ATOM 0 HG1 THR A 39 -6.554 0.943 -2.446 1.00 0.00 H new ATOM 0 HG21 THR A 39 -9.179 0.240 -2.467 1.00 0.00 H new ATOM 0 HG22 THR A 39 -10.081 1.107 -3.733 1.00 0.00 H new ATOM 0 HG23 THR A 39 -8.917 -0.162 -4.180 1.00 0.00 H new ATOM 532 N GLY A 40 -5.892 3.503 -4.308 1.00 0.00 N ATOM 533 CA GLY A 40 -4.986 4.638 -4.246 1.00 0.00 C ATOM 534 C GLY A 40 -4.873 5.172 -2.817 1.00 0.00 C ATOM 535 O GLY A 40 -4.458 6.311 -2.608 1.00 0.00 O ATOM 0 H GLY A 40 -5.572 2.674 -3.807 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -4.001 4.342 -4.606 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -5.342 5.429 -4.906 1.00 0.00 H new ATOM 539 N CYS A 41 -5.249 4.324 -1.871 1.00 0.00 N ATOM 540 CA CYS A 41 -5.195 4.697 -0.468 1.00 0.00 C ATOM 541 C CYS A 41 -4.888 3.442 0.351 1.00 0.00 C ATOM 542 O CYS A 41 -5.666 2.488 0.348 1.00 0.00 O ATOM 543 CB CYS A 41 -6.490 5.374 -0.012 1.00 0.00 C ATOM 544 SG CYS A 41 -6.453 7.151 -0.443 1.00 0.00 S ATOM 0 H CYS A 41 -5.592 3.380 -2.049 1.00 0.00 H new ATOM 0 HA CYS A 41 -4.405 5.432 -0.315 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -7.347 4.894 -0.485 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -6.613 5.255 1.065 1.00 0.00 H new ATOM 0 HG CYS A 41 -5.639 7.339 -1.439 1.00 0.00 H new ATOM 549 N VAL A 42 -3.753 3.482 1.033 1.00 0.00 N ATOM 550 CA VAL A 42 -3.334 2.360 1.855 1.00 0.00 C ATOM 551 C VAL A 42 -4.524 1.863 2.679 1.00 0.00 C ATOM 552 O VAL A 42 -4.882 0.688 2.612 1.00 0.00 O ATOM 553 CB VAL A 42 -2.136 2.762 2.719 1.00 0.00 C ATOM 554 CG1 VAL A 42 -0.902 3.027 1.854 1.00 0.00 C ATOM 555 CG2 VAL A 42 -2.470 3.978 3.586 1.00 0.00 C ATOM 0 H VAL A 42 -3.110 4.274 1.033 1.00 0.00 H new ATOM 0 HA VAL A 42 -3.003 1.531 1.229 1.00 0.00 H new ATOM 0 HB VAL A 42 -1.906 1.929 3.384 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -0.065 3.311 2.492 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -0.646 2.124 1.299 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -1.115 3.835 1.154 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -1.602 4.243 4.190 1.00 0.00 H new ATOM 0 HG22 VAL A 42 -2.737 4.819 2.946 1.00 0.00 H new ATOM 0 HG23 VAL A 42 -3.308 3.739 4.240 1.00 0.00 H new ATOM 565 N ASP A 43 -5.104 2.783 3.435 1.00 0.00 N ATOM 566 CA ASP A 43 -6.247 2.452 4.270 1.00 0.00 C ATOM 567 C ASP A 43 -7.258 1.650 3.449 1.00 0.00 C ATOM 568 O ASP A 43 -7.550 0.499 3.771 1.00 0.00 O ATOM 569 CB ASP A 43 -6.945 3.718 4.774 1.00 0.00 C ATOM 570 CG ASP A 43 -6.841 3.957 6.281 1.00 0.00 C ATOM 571 OD1 ASP A 43 -5.932 3.352 6.891 1.00 0.00 O ATOM 572 OD2 ASP A 43 -7.673 4.738 6.790 1.00 0.00 O ATOM 0 H ASP A 43 -4.805 3.757 3.487 1.00 0.00 H new ATOM 0 HA ASP A 43 -5.887 1.875 5.122 1.00 0.00 H new ATOM 0 HB2 ASP A 43 -6.523 4.579 4.255 1.00 0.00 H new ATOM 0 HB3 ASP A 43 -7.999 3.667 4.501 1.00 0.00 H new ATOM 576 N LEU A 44 -7.764 2.289 2.405 1.00 0.00 N ATOM 577 CA LEU A 44 -8.737 1.649 1.535 1.00 0.00 C ATOM 578 C LEU A 44 -8.244 0.247 1.172 1.00 0.00 C ATOM 579 O LEU A 44 -8.951 -0.738 1.386 1.00 0.00 O ATOM 580 CB LEU A 44 -9.032 2.531 0.321 1.00 0.00 C ATOM 581 CG LEU A 44 -10.507 2.857 0.071 1.00 0.00 C ATOM 582 CD1 LEU A 44 -11.036 3.844 1.113 1.00 0.00 C ATOM 583 CD2 LEU A 44 -10.722 3.360 -1.357 1.00 0.00 C ATOM 0 H LEU A 44 -7.519 3.243 2.141 1.00 0.00 H new ATOM 0 HA LEU A 44 -9.690 1.529 2.051 1.00 0.00 H new ATOM 0 HB2 LEU A 44 -8.488 3.468 0.437 1.00 0.00 H new ATOM 0 HB3 LEU A 44 -8.634 2.039 -0.566 1.00 0.00 H new ATOM 0 HG LEU A 44 -11.083 1.938 0.179 1.00 0.00 H new ATOM 0 HD11 LEU A 44 -12.086 4.058 0.912 1.00 0.00 H new ATOM 0 HD12 LEU A 44 -10.939 3.410 2.108 1.00 0.00 H new ATOM 0 HD13 LEU A 44 -10.461 4.769 1.063 1.00 0.00 H new ATOM 0 HD21 LEU A 44 -11.778 3.584 -1.509 1.00 0.00 H new ATOM 0 HD22 LEU A 44 -10.132 4.263 -1.517 1.00 0.00 H new ATOM 0 HD23 LEU A 44 -10.409 2.592 -2.064 1.00 0.00 H new ATOM 594 N THR A 45 -7.037 0.201 0.629 1.00 0.00 N ATOM 595 CA THR A 45 -6.442 -1.064 0.233 1.00 0.00 C ATOM 596 C THR A 45 -6.686 -2.127 1.306 1.00 0.00 C ATOM 597 O THR A 45 -7.290 -3.163 1.033 1.00 0.00 O ATOM 598 CB THR A 45 -4.959 -0.820 -0.055 1.00 0.00 C ATOM 599 OG1 THR A 45 -4.962 0.206 -1.044 1.00 0.00 O ATOM 600 CG2 THR A 45 -4.294 -2.008 -0.752 1.00 0.00 C ATOM 0 H THR A 45 -6.454 1.020 0.454 1.00 0.00 H new ATOM 0 HA THR A 45 -6.904 -1.451 -0.675 1.00 0.00 H new ATOM 0 HB THR A 45 -4.438 -0.610 0.879 1.00 0.00 H new ATOM 0 HG1 THR A 45 -5.048 1.080 -0.609 1.00 0.00 H new ATOM 0 HG21 THR A 45 -3.243 -1.782 -0.933 1.00 0.00 H new ATOM 0 HG22 THR A 45 -4.371 -2.892 -0.118 1.00 0.00 H new ATOM 0 HG23 THR A 45 -4.793 -2.198 -1.702 1.00 0.00 H new ATOM 608 N ILE A 46 -6.203 -1.833 2.505 1.00 0.00 N ATOM 609 CA ILE A 46 -6.362 -2.750 3.620 1.00 0.00 C ATOM 610 C ILE A 46 -7.786 -3.309 3.618 1.00 0.00 C ATOM 611 O ILE A 46 -7.983 -4.515 3.482 1.00 0.00 O ATOM 612 CB ILE A 46 -5.970 -2.070 4.934 1.00 0.00 C ATOM 613 CG1 ILE A 46 -4.452 -2.084 5.128 1.00 0.00 C ATOM 614 CG2 ILE A 46 -6.706 -2.699 6.118 1.00 0.00 C ATOM 615 CD1 ILE A 46 -3.915 -0.671 5.360 1.00 0.00 C ATOM 0 H ILE A 46 -5.702 -0.973 2.728 1.00 0.00 H new ATOM 0 HA ILE A 46 -5.687 -3.599 3.513 1.00 0.00 H new ATOM 0 HB ILE A 46 -6.277 -1.026 4.883 1.00 0.00 H new ATOM 0 HG12 ILE A 46 -4.196 -2.718 5.977 1.00 0.00 H new ATOM 0 HG13 ILE A 46 -3.974 -2.519 4.250 1.00 0.00 H new ATOM 0 HG21 ILE A 46 -6.409 -2.197 7.039 1.00 0.00 H new ATOM 0 HG22 ILE A 46 -7.781 -2.592 5.977 1.00 0.00 H new ATOM 0 HG23 ILE A 46 -6.453 -3.757 6.183 1.00 0.00 H new ATOM 0 HD11 ILE A 46 -2.834 -0.710 5.495 1.00 0.00 H new ATOM 0 HD12 ILE A 46 -4.151 -0.046 4.499 1.00 0.00 H new ATOM 0 HD13 ILE A 46 -4.377 -0.248 6.252 1.00 0.00 H new