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 X(o=0,f=0) USER MOD Single : A 21 LYS NZ :NH3+ -154:sc= -1.91! (180deg=-2.63!) USER MOD Single : A 26 HIS : no HD1:sc= -0.164 K(o=-0.16,f=-0.83) USER MOD Single : A 33 GLN : amide:sc= -0.0421 K(o=-0.042,f=-1.5!) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 THR OG1 : rot 123:sc= 0.133 USER MOD Single : A 41 CYS SG : rot 29:sc= 0.00818 USER MOD Single : A 45 THR OG1 : rot -130:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 125 N LEU A 13 3.454 4.769 -5.294 1.00 0.00 N ATOM 126 CA LEU A 13 3.191 3.340 -5.315 1.00 0.00 C ATOM 127 C LEU A 13 4.204 2.627 -4.418 1.00 0.00 C ATOM 128 O LEU A 13 3.823 1.908 -3.496 1.00 0.00 O ATOM 129 CB LEU A 13 3.171 2.820 -6.755 1.00 0.00 C ATOM 130 CG LEU A 13 1.865 2.170 -7.215 1.00 0.00 C ATOM 131 CD1 LEU A 13 1.490 2.631 -8.624 1.00 0.00 C ATOM 132 CD2 LEU A 13 1.946 0.646 -7.112 1.00 0.00 C ATOM 0 HA LEU A 13 2.201 3.128 -4.910 1.00 0.00 H new ATOM 0 HB2 LEU A 13 3.395 3.651 -7.424 1.00 0.00 H new ATOM 0 HB3 LEU A 13 3.975 2.093 -6.869 1.00 0.00 H new ATOM 0 HG LEU A 13 1.067 2.496 -6.548 1.00 0.00 H new ATOM 0 HD11 LEU A 13 0.558 2.154 -8.927 1.00 0.00 H new ATOM 0 HD12 LEU A 13 1.363 3.714 -8.631 1.00 0.00 H new ATOM 0 HD13 LEU A 13 2.282 2.354 -9.320 1.00 0.00 H new ATOM 0 HD21 LEU A 13 1.005 0.208 -7.445 1.00 0.00 H new ATOM 0 HD22 LEU A 13 2.758 0.281 -7.741 1.00 0.00 H new ATOM 0 HD23 LEU A 13 2.133 0.361 -6.077 1.00 0.00 H new ATOM 143 N ALA A 14 5.475 2.850 -4.719 1.00 0.00 N ATOM 144 CA ALA A 14 6.546 2.238 -3.951 1.00 0.00 C ATOM 145 C ALA A 14 6.353 2.560 -2.469 1.00 0.00 C ATOM 146 O ALA A 14 6.167 1.658 -1.652 1.00 0.00 O ATOM 147 CB ALA A 14 7.897 2.721 -4.482 1.00 0.00 C ATOM 0 H ALA A 14 5.787 3.447 -5.485 1.00 0.00 H new ATOM 0 HA ALA A 14 6.523 1.154 -4.058 1.00 0.00 H new ATOM 0 HB1 ALA A 14 8.700 2.262 -3.905 1.00 0.00 H new ATOM 0 HB2 ALA A 14 7.997 2.441 -5.531 1.00 0.00 H new ATOM 0 HB3 ALA A 14 7.958 3.805 -4.389 1.00 0.00 H new ATOM 153 N THR A 15 6.402 3.848 -2.164 1.00 0.00 N ATOM 154 CA THR A 15 6.235 4.301 -0.794 1.00 0.00 C ATOM 155 C THR A 15 4.958 3.711 -0.190 1.00 0.00 C ATOM 156 O THR A 15 4.878 3.506 1.021 1.00 0.00 O ATOM 157 CB THR A 15 6.256 5.831 -0.795 1.00 0.00 C ATOM 158 OG1 THR A 15 7.633 6.159 -0.959 1.00 0.00 O ATOM 159 CG2 THR A 15 5.892 6.422 0.569 1.00 0.00 C ATOM 0 H THR A 15 6.555 4.593 -2.843 1.00 0.00 H new ATOM 0 HA THR A 15 7.050 3.952 -0.160 1.00 0.00 H new ATOM 0 HB THR A 15 5.562 6.203 -1.549 1.00 0.00 H new ATOM 0 HG1 THR A 15 7.738 7.133 -0.972 1.00 0.00 H new ATOM 0 HG21 THR A 15 5.922 7.510 0.514 1.00 0.00 H new ATOM 0 HG22 THR A 15 4.889 6.100 0.849 1.00 0.00 H new ATOM 0 HG23 THR A 15 6.606 6.077 1.317 1.00 0.00 H new ATOM 167 N LEU A 16 3.992 3.457 -1.060 1.00 0.00 N ATOM 168 CA LEU A 16 2.724 2.895 -0.627 1.00 0.00 C ATOM 169 C LEU A 16 2.904 1.404 -0.339 1.00 0.00 C ATOM 170 O LEU A 16 2.757 0.967 0.802 1.00 0.00 O ATOM 171 CB LEU A 16 1.628 3.196 -1.652 1.00 0.00 C ATOM 172 CG LEU A 16 1.018 4.598 -1.590 1.00 0.00 C ATOM 173 CD1 LEU A 16 0.208 4.900 -2.852 1.00 0.00 C ATOM 174 CD2 LEU A 16 0.187 4.778 -0.319 1.00 0.00 C ATOM 0 H LEU A 16 4.062 3.630 -2.063 1.00 0.00 H new ATOM 0 HA LEU A 16 2.397 3.362 0.302 1.00 0.00 H new ATOM 0 HB2 LEU A 16 2.040 3.044 -2.650 1.00 0.00 H new ATOM 0 HB3 LEU A 16 0.828 2.467 -1.523 1.00 0.00 H new ATOM 0 HG LEU A 16 1.831 5.323 -1.549 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -0.214 5.902 -2.782 1.00 0.00 H new ATOM 0 HD12 LEU A 16 0.858 4.840 -3.725 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -0.598 4.173 -2.950 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -0.235 5.783 -0.300 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -0.620 4.045 -0.305 1.00 0.00 H new ATOM 0 HD23 LEU A 16 0.823 4.635 0.555 1.00 0.00 H new ATOM 185 N ALA A 17 3.219 0.663 -1.392 1.00 0.00 N ATOM 186 CA ALA A 17 3.420 -0.770 -1.266 1.00 0.00 C ATOM 187 C ALA A 17 4.182 -1.062 0.028 1.00 0.00 C ATOM 188 O ALA A 17 4.010 -2.121 0.629 1.00 0.00 O ATOM 189 CB ALA A 17 4.150 -1.294 -2.504 1.00 0.00 C ATOM 0 H ALA A 17 3.340 1.029 -2.336 1.00 0.00 H new ATOM 0 HA ALA A 17 2.463 -1.288 -1.209 1.00 0.00 H new ATOM 0 HB1 ALA A 17 4.301 -2.369 -2.409 1.00 0.00 H new ATOM 0 HB2 ALA A 17 3.553 -1.088 -3.393 1.00 0.00 H new ATOM 0 HB3 ALA A 17 5.117 -0.798 -2.593 1.00 0.00 H new ATOM 195 N GLN A 18 5.010 -0.104 0.419 1.00 0.00 N ATOM 196 CA GLN A 18 5.799 -0.244 1.631 1.00 0.00 C ATOM 197 C GLN A 18 4.882 -0.374 2.849 1.00 0.00 C ATOM 198 O GLN A 18 4.732 -1.461 3.404 1.00 0.00 O ATOM 199 CB GLN A 18 6.767 0.930 1.794 1.00 0.00 C ATOM 200 CG GLN A 18 8.007 0.744 0.918 1.00 0.00 C ATOM 201 CD GLN A 18 9.208 1.491 1.503 1.00 0.00 C ATOM 202 OE1 GLN A 18 9.829 1.065 2.463 1.00 0.00 O ATOM 203 NE2 GLN A 18 9.498 2.625 0.874 1.00 0.00 N ATOM 0 H GLN A 18 5.151 0.773 -0.083 1.00 0.00 H new ATOM 0 HA GLN A 18 6.394 -1.153 1.551 1.00 0.00 H new ATOM 0 HB2 GLN A 18 6.265 1.860 1.527 1.00 0.00 H new ATOM 0 HB3 GLN A 18 7.065 1.018 2.839 1.00 0.00 H new ATOM 0 HG2 GLN A 18 8.241 -0.317 0.833 1.00 0.00 H new ATOM 0 HG3 GLN A 18 7.803 1.108 -0.089 1.00 0.00 H new ATOM 0 HE21 GLN A 18 8.937 2.924 0.076 1.00 0.00 H new ATOM 0 HE22 GLN A 18 10.282 3.197 1.189 1.00 0.00 H new ATOM 210 N ARG A 19 4.295 0.751 3.230 1.00 0.00 N ATOM 211 CA ARG A 19 3.398 0.777 4.373 1.00 0.00 C ATOM 212 C ARG A 19 2.498 -0.460 4.370 1.00 0.00 C ATOM 213 O ARG A 19 2.602 -1.310 5.252 1.00 0.00 O ATOM 214 CB ARG A 19 2.526 2.034 4.359 1.00 0.00 C ATOM 215 CG ARG A 19 3.285 3.234 4.930 1.00 0.00 C ATOM 216 CD ARG A 19 2.428 3.990 5.949 1.00 0.00 C ATOM 217 NE ARG A 19 3.295 4.795 6.840 1.00 0.00 N ATOM 218 CZ ARG A 19 3.726 6.031 6.552 1.00 0.00 C ATOM 219 NH1 ARG A 19 3.375 6.611 5.396 1.00 0.00 N ATOM 220 NH2 ARG A 19 4.508 6.685 7.421 1.00 0.00 N ATOM 0 H ARG A 19 4.423 1.651 2.768 1.00 0.00 H new ATOM 0 HA ARG A 19 4.010 0.783 5.275 1.00 0.00 H new ATOM 0 HB2 ARG A 19 2.211 2.251 3.338 1.00 0.00 H new ATOM 0 HB3 ARG A 19 1.622 1.860 4.942 1.00 0.00 H new ATOM 0 HG2 ARG A 19 4.206 2.894 5.404 1.00 0.00 H new ATOM 0 HG3 ARG A 19 3.572 3.906 4.121 1.00 0.00 H new ATOM 0 HD2 ARG A 19 1.721 4.639 5.432 1.00 0.00 H new ATOM 0 HD3 ARG A 19 1.842 3.285 6.538 1.00 0.00 H new ATOM 0 HE ARG A 19 3.582 4.383 7.728 1.00 0.00 H new ATOM 0 HH11 ARG A 19 2.780 6.112 4.735 1.00 0.00 H new ATOM 0 HH12 ARG A 19 3.703 7.552 5.177 1.00 0.00 H new ATOM 0 HH21 ARG A 19 4.775 6.242 8.300 1.00 0.00 H new ATOM 0 HH22 ARG A 19 4.837 7.626 7.203 1.00 0.00 H new ATOM 231 N VAL A 20 1.636 -0.521 3.366 1.00 0.00 N ATOM 232 CA VAL A 20 0.718 -1.640 3.235 1.00 0.00 C ATOM 233 C VAL A 20 1.443 -2.935 3.609 1.00 0.00 C ATOM 234 O VAL A 20 1.141 -3.546 4.633 1.00 0.00 O ATOM 235 CB VAL A 20 0.127 -1.672 1.825 1.00 0.00 C ATOM 236 CG1 VAL A 20 -1.074 -0.730 1.712 1.00 0.00 C ATOM 237 CG2 VAL A 20 1.190 -1.332 0.778 1.00 0.00 C ATOM 0 H VAL A 20 1.554 0.186 2.636 1.00 0.00 H new ATOM 0 HA VAL A 20 -0.121 -1.527 3.921 1.00 0.00 H new ATOM 0 HB VAL A 20 -0.223 -2.686 1.631 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -1.475 -0.772 0.699 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -1.844 -1.036 2.420 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -0.759 0.289 1.936 1.00 0.00 H new ATOM 0 HG21 VAL A 20 0.744 -1.362 -0.216 1.00 0.00 H new ATOM 0 HG22 VAL A 20 1.583 -0.334 0.970 1.00 0.00 H new ATOM 0 HG23 VAL A 20 2.001 -2.058 0.834 1.00 0.00 H new ATOM 247 N LYS A 21 2.385 -3.315 2.759 1.00 0.00 N ATOM 248 CA LYS A 21 3.155 -4.525 2.987 1.00 0.00 C ATOM 249 C LYS A 21 3.653 -4.543 4.432 1.00 0.00 C ATOM 250 O LYS A 21 3.598 -5.576 5.100 1.00 0.00 O ATOM 251 CB LYS A 21 4.273 -4.652 1.950 1.00 0.00 C ATOM 252 CG LYS A 21 4.972 -6.009 2.060 1.00 0.00 C ATOM 253 CD LYS A 21 4.316 -7.041 1.141 1.00 0.00 C ATOM 254 CE LYS A 21 5.253 -8.224 0.886 1.00 0.00 C ATOM 255 NZ LYS A 21 4.791 -9.008 -0.280 1.00 0.00 N ATOM 0 H LYS A 21 2.633 -2.806 1.911 1.00 0.00 H new ATOM 0 HA LYS A 21 2.527 -5.406 2.855 1.00 0.00 H new ATOM 0 HB2 LYS A 21 3.860 -4.532 0.948 1.00 0.00 H new ATOM 0 HB3 LYS A 21 4.999 -3.852 2.093 1.00 0.00 H new ATOM 0 HG2 LYS A 21 6.025 -5.902 1.799 1.00 0.00 H new ATOM 0 HG3 LYS A 21 4.934 -6.359 3.092 1.00 0.00 H new ATOM 0 HD2 LYS A 21 3.389 -7.397 1.591 1.00 0.00 H new ATOM 0 HD3 LYS A 21 4.050 -6.572 0.193 1.00 0.00 H new ATOM 0 HE2 LYS A 21 6.266 -7.862 0.710 1.00 0.00 H new ATOM 0 HE3 LYS A 21 5.291 -8.862 1.769 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 5.122 -9.990 -0.191 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 3.752 -8.995 -0.317 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 5.174 -8.591 -1.152 1.00 0.00 H new ATOM 265 N GLU A 22 4.128 -3.389 4.875 1.00 0.00 N ATOM 266 CA GLU A 22 4.636 -3.258 6.230 1.00 0.00 C ATOM 267 C GLU A 22 3.602 -3.768 7.236 1.00 0.00 C ATOM 268 O GLU A 22 3.945 -4.482 8.177 1.00 0.00 O ATOM 269 CB GLU A 22 5.027 -1.811 6.533 1.00 0.00 C ATOM 270 CG GLU A 22 6.350 -1.748 7.299 1.00 0.00 C ATOM 271 CD GLU A 22 6.259 -2.525 8.613 1.00 0.00 C ATOM 272 OE1 GLU A 22 5.261 -2.308 9.334 1.00 0.00 O ATOM 273 OE2 GLU A 22 7.190 -3.321 8.868 1.00 0.00 O ATOM 0 H GLU A 22 4.172 -2.535 4.319 1.00 0.00 H new ATOM 0 HA GLU A 22 5.535 -3.868 6.320 1.00 0.00 H new ATOM 0 HB2 GLU A 22 5.115 -1.252 5.601 1.00 0.00 H new ATOM 0 HB3 GLU A 22 4.241 -1.333 7.118 1.00 0.00 H new ATOM 0 HG2 GLU A 22 7.151 -2.159 6.684 1.00 0.00 H new ATOM 0 HG3 GLU A 22 6.607 -0.709 7.504 1.00 0.00 H new ATOM 278 N VAL A 23 2.356 -3.381 7.004 1.00 0.00 N ATOM 279 CA VAL A 23 1.270 -3.791 7.877 1.00 0.00 C ATOM 280 C VAL A 23 0.886 -5.238 7.563 1.00 0.00 C ATOM 281 O VAL A 23 0.635 -6.029 8.472 1.00 0.00 O ATOM 282 CB VAL A 23 0.096 -2.819 7.742 1.00 0.00 C ATOM 283 CG1 VAL A 23 -1.059 -3.223 8.662 1.00 0.00 C ATOM 284 CG2 VAL A 23 0.540 -1.381 8.019 1.00 0.00 C ATOM 0 H VAL A 23 2.075 -2.788 6.224 1.00 0.00 H new ATOM 0 HA VAL A 23 1.585 -3.758 8.920 1.00 0.00 H new ATOM 0 HB VAL A 23 -0.262 -2.867 6.714 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -1.880 -2.516 8.547 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -1.402 -4.223 8.398 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -0.718 -3.218 9.697 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -0.313 -0.711 7.916 1.00 0.00 H new ATOM 0 HG22 VAL A 23 0.936 -1.311 9.032 1.00 0.00 H new ATOM 0 HG23 VAL A 23 1.314 -1.095 7.306 1.00 0.00 H new ATOM 294 N LEU A 24 0.853 -5.542 6.274 1.00 0.00 N ATOM 295 CA LEU A 24 0.504 -6.881 5.829 1.00 0.00 C ATOM 296 C LEU A 24 1.553 -7.369 4.828 1.00 0.00 C ATOM 297 O LEU A 24 1.431 -7.130 3.628 1.00 0.00 O ATOM 298 CB LEU A 24 -0.926 -6.909 5.285 1.00 0.00 C ATOM 299 CG LEU A 24 -2.036 -6.640 6.303 1.00 0.00 C ATOM 300 CD1 LEU A 24 -3.285 -6.083 5.616 1.00 0.00 C ATOM 301 CD2 LEU A 24 -2.344 -7.895 7.123 1.00 0.00 C ATOM 0 H LEU A 24 1.062 -4.884 5.523 1.00 0.00 H new ATOM 0 HA LEU A 24 0.514 -7.577 6.668 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -1.005 -6.170 4.488 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -1.103 -7.885 4.834 1.00 0.00 H new ATOM 0 HG LEU A 24 -1.685 -5.879 7.000 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -4.059 -5.900 6.361 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -3.037 -5.148 5.113 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -3.649 -6.803 4.884 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -3.136 -7.676 7.839 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -2.667 -8.695 6.457 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -1.448 -8.209 7.658 1.00 0.00 H new ATOM 312 N PRO A 25 2.587 -8.065 5.374 1.00 0.00 N ATOM 313 CA PRO A 25 3.657 -8.591 4.542 1.00 0.00 C ATOM 314 C PRO A 25 3.191 -9.824 3.765 1.00 0.00 C ATOM 315 O PRO A 25 3.632 -10.057 2.641 1.00 0.00 O ATOM 316 CB PRO A 25 4.793 -8.890 5.505 1.00 0.00 C ATOM 317 CG PRO A 25 4.162 -8.959 6.886 1.00 0.00 C ATOM 318 CD PRO A 25 2.764 -8.368 6.791 1.00 0.00 C ATOM 0 HA PRO A 25 3.979 -7.887 3.775 1.00 0.00 H new ATOM 0 HB2 PRO A 25 5.282 -9.831 5.252 1.00 0.00 H new ATOM 0 HB3 PRO A 25 5.556 -8.112 5.463 1.00 0.00 H new ATOM 0 HG2 PRO A 25 4.117 -9.991 7.234 1.00 0.00 H new ATOM 0 HG3 PRO A 25 4.762 -8.405 7.608 1.00 0.00 H new ATOM 0 HD2 PRO A 25 2.011 -9.073 7.143 1.00 0.00 H new ATOM 0 HD3 PRO A 25 2.671 -7.471 7.403 1.00 0.00 H new ATOM 323 N HIS A 26 2.307 -10.582 4.396 1.00 0.00 N ATOM 324 CA HIS A 26 1.777 -11.786 3.778 1.00 0.00 C ATOM 325 C HIS A 26 1.461 -11.511 2.307 1.00 0.00 C ATOM 326 O HIS A 26 1.992 -12.176 1.419 1.00 0.00 O ATOM 327 CB HIS A 26 0.569 -12.310 4.556 1.00 0.00 C ATOM 328 CG HIS A 26 0.734 -12.254 6.057 1.00 0.00 C ATOM 329 ND1 HIS A 26 0.285 -11.191 6.821 1.00 0.00 N ATOM 330 CD2 HIS A 26 1.301 -13.140 6.925 1.00 0.00 C ATOM 331 CE1 HIS A 26 0.575 -11.437 8.090 1.00 0.00 C ATOM 332 NE2 HIS A 26 1.205 -12.644 8.153 1.00 0.00 N ATOM 0 H HIS A 26 1.944 -10.386 5.329 1.00 0.00 H new ATOM 0 HA HIS A 26 2.527 -12.576 3.811 1.00 0.00 H new ATOM 0 HB2 HIS A 26 -0.310 -11.730 4.275 1.00 0.00 H new ATOM 0 HB3 HIS A 26 0.378 -13.342 4.260 1.00 0.00 H new ATOM 0 HD2 HIS A 26 1.752 -14.085 6.659 1.00 0.00 H new ATOM 0 HE1 HIS A 26 0.351 -10.794 8.928 1.00 0.00 H new ATOM 0 HE2 HIS A 26 1.546 -13.092 9.003 1.00 0.00 H new ATOM 339 N VAL A 27 0.596 -10.529 2.094 1.00 0.00 N ATOM 340 CA VAL A 27 0.202 -10.158 0.746 1.00 0.00 C ATOM 341 C VAL A 27 1.450 -9.809 -0.068 1.00 0.00 C ATOM 342 O VAL A 27 2.388 -9.209 0.455 1.00 0.00 O ATOM 343 CB VAL A 27 -0.818 -9.018 0.794 1.00 0.00 C ATOM 344 CG1 VAL A 27 -0.301 -7.855 1.642 1.00 0.00 C ATOM 345 CG2 VAL A 27 -1.184 -8.550 -0.616 1.00 0.00 C ATOM 0 H VAL A 27 0.157 -9.979 2.833 1.00 0.00 H new ATOM 0 HA VAL A 27 -0.288 -10.994 0.248 1.00 0.00 H new ATOM 0 HB VAL A 27 -1.724 -9.399 1.266 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -1.045 -7.059 1.659 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -0.115 -8.201 2.659 1.00 0.00 H new ATOM 0 HG13 VAL A 27 0.626 -7.476 1.213 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -1.910 -7.740 -0.553 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -0.288 -8.196 -1.126 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -1.615 -9.381 -1.175 1.00 0.00 H new ATOM 355 N PRO A 28 1.420 -10.210 -1.367 1.00 0.00 N ATOM 356 CA PRO A 28 2.537 -9.946 -2.258 1.00 0.00 C ATOM 357 C PRO A 28 2.569 -8.475 -2.676 1.00 0.00 C ATOM 358 O PRO A 28 1.565 -7.772 -2.566 1.00 0.00 O ATOM 359 CB PRO A 28 2.338 -10.892 -3.430 1.00 0.00 C ATOM 360 CG PRO A 28 0.879 -11.317 -3.379 1.00 0.00 C ATOM 361 CD PRO A 28 0.326 -10.922 -2.020 1.00 0.00 C ATOM 0 HA PRO A 28 3.503 -10.119 -1.784 1.00 0.00 H new ATOM 0 HB2 PRO A 28 2.568 -10.398 -4.374 1.00 0.00 H new ATOM 0 HB3 PRO A 28 2.999 -11.755 -3.352 1.00 0.00 H new ATOM 0 HG2 PRO A 28 0.313 -10.835 -4.176 1.00 0.00 H new ATOM 0 HG3 PRO A 28 0.789 -12.393 -3.530 1.00 0.00 H new ATOM 0 HD2 PRO A 28 -0.555 -10.288 -2.120 1.00 0.00 H new ATOM 0 HD3 PRO A 28 0.025 -11.798 -1.445 1.00 0.00 H new ATOM 366 N LEU A 29 3.732 -8.051 -3.149 1.00 0.00 N ATOM 367 CA LEU A 29 3.907 -6.677 -3.584 1.00 0.00 C ATOM 368 C LEU A 29 3.310 -6.509 -4.983 1.00 0.00 C ATOM 369 O LEU A 29 2.756 -5.459 -5.303 1.00 0.00 O ATOM 370 CB LEU A 29 5.379 -6.268 -3.491 1.00 0.00 C ATOM 371 CG LEU A 29 5.919 -6.025 -2.080 1.00 0.00 C ATOM 372 CD1 LEU A 29 7.432 -6.250 -2.027 1.00 0.00 C ATOM 373 CD2 LEU A 29 5.528 -4.635 -1.575 1.00 0.00 C ATOM 0 H LEU A 29 4.563 -8.636 -3.240 1.00 0.00 H new ATOM 0 HA LEU A 29 3.369 -5.998 -2.923 1.00 0.00 H new ATOM 0 HB2 LEU A 29 5.982 -7.045 -3.961 1.00 0.00 H new ATOM 0 HB3 LEU A 29 5.521 -5.358 -4.075 1.00 0.00 H new ATOM 0 HG LEU A 29 5.461 -6.751 -1.409 1.00 0.00 H new ATOM 0 HD11 LEU A 29 7.791 -6.071 -1.014 1.00 0.00 H new ATOM 0 HD12 LEU A 29 7.658 -7.277 -2.316 1.00 0.00 H new ATOM 0 HD13 LEU A 29 7.926 -5.563 -2.714 1.00 0.00 H new ATOM 0 HD21 LEU A 29 5.924 -4.488 -0.570 1.00 0.00 H new ATOM 0 HD22 LEU A 29 5.939 -3.877 -2.242 1.00 0.00 H new ATOM 0 HD23 LEU A 29 4.442 -4.548 -1.553 1.00 0.00 H new ATOM 384 N GLY A 30 3.445 -7.560 -5.778 1.00 0.00 N ATOM 385 CA GLY A 30 2.925 -7.543 -7.136 1.00 0.00 C ATOM 386 C GLY A 30 1.426 -7.239 -7.145 1.00 0.00 C ATOM 387 O GLY A 30 0.970 -6.370 -7.888 1.00 0.00 O ATOM 0 H GLY A 30 3.907 -8.429 -5.509 1.00 0.00 H new ATOM 0 HA2 GLY A 30 3.455 -6.793 -7.723 1.00 0.00 H new ATOM 0 HA3 GLY A 30 3.107 -8.507 -7.611 1.00 0.00 H new ATOM 391 N VAL A 31 0.701 -7.970 -6.312 1.00 0.00 N ATOM 392 CA VAL A 31 -0.738 -7.789 -6.216 1.00 0.00 C ATOM 393 C VAL A 31 -1.036 -6.390 -5.672 1.00 0.00 C ATOM 394 O VAL A 31 -1.889 -5.681 -6.205 1.00 0.00 O ATOM 395 CB VAL A 31 -1.350 -8.903 -5.365 1.00 0.00 C ATOM 396 CG1 VAL A 31 -1.295 -8.551 -3.877 1.00 0.00 C ATOM 397 CG2 VAL A 31 -2.784 -9.204 -5.804 1.00 0.00 C ATOM 0 H VAL A 31 1.083 -8.689 -5.697 1.00 0.00 H new ATOM 0 HA VAL A 31 -1.198 -7.860 -7.201 1.00 0.00 H new ATOM 0 HB VAL A 31 -0.756 -9.804 -5.518 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -1.737 -9.360 -3.295 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -0.257 -8.411 -3.574 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -1.852 -7.631 -3.700 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -3.195 -10.000 -5.183 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -3.394 -8.307 -5.696 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -2.786 -9.520 -6.847 1.00 0.00 H new ATOM 407 N ILE A 32 -0.316 -6.033 -4.618 1.00 0.00 N ATOM 408 CA ILE A 32 -0.493 -4.732 -3.996 1.00 0.00 C ATOM 409 C ILE A 32 -0.355 -3.641 -5.059 1.00 0.00 C ATOM 410 O ILE A 32 -1.272 -2.847 -5.262 1.00 0.00 O ATOM 411 CB ILE A 32 0.468 -4.566 -2.817 1.00 0.00 C ATOM 412 CG1 ILE A 32 0.096 -5.510 -1.671 1.00 0.00 C ATOM 413 CG2 ILE A 32 0.530 -3.107 -2.361 1.00 0.00 C ATOM 414 CD1 ILE A 32 1.314 -5.812 -0.794 1.00 0.00 C ATOM 0 H ILE A 32 0.391 -6.623 -4.179 1.00 0.00 H new ATOM 0 HA ILE A 32 -1.495 -4.644 -3.576 1.00 0.00 H new ATOM 0 HB ILE A 32 1.469 -4.841 -3.150 1.00 0.00 H new ATOM 0 HG12 ILE A 32 -0.691 -5.060 -1.065 1.00 0.00 H new ATOM 0 HG13 ILE A 32 -0.305 -6.439 -2.076 1.00 0.00 H new ATOM 0 HG21 ILE A 32 1.220 -3.017 -1.522 1.00 0.00 H new ATOM 0 HG22 ILE A 32 0.877 -2.483 -3.185 1.00 0.00 H new ATOM 0 HG23 ILE A 32 -0.463 -2.780 -2.051 1.00 0.00 H new ATOM 0 HD11 ILE A 32 1.023 -6.485 0.013 1.00 0.00 H new ATOM 0 HD12 ILE A 32 2.089 -6.283 -1.398 1.00 0.00 H new ATOM 0 HD13 ILE A 32 1.698 -4.883 -0.372 1.00 0.00 H new ATOM 425 N GLN A 33 0.799 -3.637 -5.712 1.00 0.00 N ATOM 426 CA GLN A 33 1.068 -2.656 -6.749 1.00 0.00 C ATOM 427 C GLN A 33 -0.171 -2.453 -7.623 1.00 0.00 C ATOM 428 O GLN A 33 -0.467 -1.333 -8.037 1.00 0.00 O ATOM 429 CB GLN A 33 2.274 -3.070 -7.594 1.00 0.00 C ATOM 430 CG GLN A 33 3.561 -2.433 -7.064 1.00 0.00 C ATOM 431 CD GLN A 33 4.692 -2.548 -8.087 1.00 0.00 C ATOM 432 OE1 GLN A 33 4.479 -2.813 -9.259 1.00 0.00 O ATOM 433 NE2 GLN A 33 5.904 -2.335 -7.582 1.00 0.00 N ATOM 0 H GLN A 33 1.557 -4.298 -5.542 1.00 0.00 H new ATOM 0 HA GLN A 33 1.309 -1.707 -6.271 1.00 0.00 H new ATOM 0 HB2 GLN A 33 2.372 -4.156 -7.587 1.00 0.00 H new ATOM 0 HB3 GLN A 33 2.116 -2.771 -8.630 1.00 0.00 H new ATOM 0 HG2 GLN A 33 3.382 -1.383 -6.831 1.00 0.00 H new ATOM 0 HG3 GLN A 33 3.856 -2.920 -6.134 1.00 0.00 H new ATOM 0 HE21 GLN A 33 6.013 -2.117 -6.591 1.00 0.00 H new ATOM 0 HE22 GLN A 33 6.725 -2.389 -8.185 1.00 0.00 H new ATOM 440 N ARG A 34 -0.861 -3.555 -7.879 1.00 0.00 N ATOM 441 CA ARG A 34 -2.061 -3.513 -8.698 1.00 0.00 C ATOM 442 C ARG A 34 -3.257 -3.051 -7.862 1.00 0.00 C ATOM 443 O ARG A 34 -3.978 -2.135 -8.257 1.00 0.00 O ATOM 444 CB ARG A 34 -2.368 -4.886 -9.298 1.00 0.00 C ATOM 445 CG ARG A 34 -1.858 -4.982 -10.737 1.00 0.00 C ATOM 446 CD ARG A 34 -2.942 -5.531 -11.666 1.00 0.00 C ATOM 447 NE ARG A 34 -2.940 -4.782 -12.943 1.00 0.00 N ATOM 448 CZ ARG A 34 -3.849 -4.950 -13.913 1.00 0.00 C ATOM 449 NH1 ARG A 34 -4.839 -5.840 -13.758 1.00 0.00 N ATOM 450 NH2 ARG A 34 -3.769 -4.226 -15.039 1.00 0.00 N ATOM 0 H ARG A 34 -0.612 -4.482 -7.534 1.00 0.00 H new ATOM 0 HA ARG A 34 -1.884 -2.807 -9.509 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -1.904 -5.664 -8.691 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -3.443 -5.064 -9.277 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -1.543 -3.997 -11.082 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -0.981 -5.628 -10.774 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -2.768 -6.590 -11.856 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -3.918 -5.449 -11.188 1.00 0.00 H new ATOM 0 HE ARG A 34 -2.201 -4.095 -13.094 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -4.901 -6.390 -12.901 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -5.531 -5.967 -14.497 1.00 0.00 H new ATOM 0 HH21 ARG A 34 -3.016 -3.548 -15.157 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -4.461 -4.354 -15.778 1.00 0.00 H new ATOM 461 N ASP A 35 -3.430 -3.704 -6.722 1.00 0.00 N ATOM 462 CA ASP A 35 -4.526 -3.372 -5.828 1.00 0.00 C ATOM 463 C ASP A 35 -4.502 -1.870 -5.535 1.00 0.00 C ATOM 464 O ASP A 35 -5.542 -1.270 -5.268 1.00 0.00 O ATOM 465 CB ASP A 35 -4.395 -4.114 -4.497 1.00 0.00 C ATOM 466 CG ASP A 35 -5.260 -5.370 -4.369 1.00 0.00 C ATOM 467 OD1 ASP A 35 -6.471 -5.256 -4.658 1.00 0.00 O ATOM 468 OD2 ASP A 35 -4.691 -6.415 -3.985 1.00 0.00 O ATOM 0 H ASP A 35 -2.829 -4.462 -6.397 1.00 0.00 H new ATOM 0 HA ASP A 35 -5.457 -3.663 -6.314 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -3.351 -4.394 -4.356 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -4.654 -3.429 -3.689 1.00 0.00 H new ATOM 472 N LEU A 36 -3.304 -1.306 -5.597 1.00 0.00 N ATOM 473 CA LEU A 36 -3.132 0.114 -5.342 1.00 0.00 C ATOM 474 C LEU A 36 -3.879 0.914 -6.411 1.00 0.00 C ATOM 475 O LEU A 36 -4.698 1.773 -6.090 1.00 0.00 O ATOM 476 CB LEU A 36 -1.646 0.464 -5.239 1.00 0.00 C ATOM 477 CG LEU A 36 -0.989 0.206 -3.881 1.00 0.00 C ATOM 478 CD1 LEU A 36 0.494 0.578 -3.911 1.00 0.00 C ATOM 479 CD2 LEU A 36 -1.739 0.933 -2.764 1.00 0.00 C ATOM 0 H LEU A 36 -2.444 -1.807 -5.820 1.00 0.00 H new ATOM 0 HA LEU A 36 -3.567 0.383 -4.379 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -1.106 -0.105 -5.996 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -1.523 1.519 -5.485 1.00 0.00 H new ATOM 0 HG LEU A 36 -1.049 -0.861 -3.669 1.00 0.00 H new ATOM 0 HD11 LEU A 36 0.937 0.385 -2.934 1.00 0.00 H new ATOM 0 HD12 LEU A 36 1.004 -0.021 -4.666 1.00 0.00 H new ATOM 0 HD13 LEU A 36 0.599 1.635 -4.155 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -1.252 0.734 -1.809 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -1.731 2.005 -2.958 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -2.769 0.579 -2.727 1.00 0.00 H new ATOM 490 N ALA A 37 -3.570 0.603 -7.662 1.00 0.00 N ATOM 491 CA ALA A 37 -4.202 1.282 -8.780 1.00 0.00 C ATOM 492 C ALA A 37 -5.717 1.093 -8.695 1.00 0.00 C ATOM 493 O ALA A 37 -6.479 1.972 -9.097 1.00 0.00 O ATOM 494 CB ALA A 37 -3.620 0.754 -10.093 1.00 0.00 C ATOM 0 H ALA A 37 -2.890 -0.110 -7.925 1.00 0.00 H new ATOM 0 HA ALA A 37 -4.001 2.353 -8.742 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -4.094 1.263 -10.932 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -2.546 0.940 -10.116 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -3.805 -0.318 -10.168 1.00 0.00 H new ATOM 500 N LYS A 38 -6.109 -0.058 -8.170 1.00 0.00 N ATOM 501 CA LYS A 38 -7.521 -0.374 -8.028 1.00 0.00 C ATOM 502 C LYS A 38 -8.219 0.760 -7.274 1.00 0.00 C ATOM 503 O LYS A 38 -9.366 1.093 -7.570 1.00 0.00 O ATOM 504 CB LYS A 38 -7.700 -1.747 -7.377 1.00 0.00 C ATOM 505 CG LYS A 38 -8.147 -2.787 -8.406 1.00 0.00 C ATOM 506 CD LYS A 38 -7.038 -3.064 -9.423 1.00 0.00 C ATOM 507 CE LYS A 38 -7.415 -2.528 -10.805 1.00 0.00 C ATOM 508 NZ LYS A 38 -6.250 -2.577 -11.716 1.00 0.00 N ATOM 0 H LYS A 38 -5.474 -0.784 -7.838 1.00 0.00 H new ATOM 0 HA LYS A 38 -7.996 -0.447 -9.007 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -6.762 -2.062 -6.920 1.00 0.00 H new ATOM 0 HB3 LYS A 38 -8.438 -1.681 -6.577 1.00 0.00 H new ATOM 0 HG2 LYS A 38 -8.419 -3.712 -7.898 1.00 0.00 H new ATOM 0 HG3 LYS A 38 -9.039 -2.433 -8.923 1.00 0.00 H new ATOM 0 HD2 LYS A 38 -6.110 -2.600 -9.090 1.00 0.00 H new ATOM 0 HD3 LYS A 38 -6.854 -4.137 -9.483 1.00 0.00 H new ATOM 0 HE2 LYS A 38 -8.233 -3.117 -11.219 1.00 0.00 H new ATOM 0 HE3 LYS A 38 -7.773 -1.502 -10.718 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 -6.524 -2.209 -12.650 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 -5.480 -1.996 -11.327 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 -5.926 -3.560 -11.813 1.00 0.00 H new ATOM 518 N THR A 39 -7.498 1.321 -6.315 1.00 0.00 N ATOM 519 CA THR A 39 -8.034 2.411 -5.517 1.00 0.00 C ATOM 520 C THR A 39 -6.997 3.528 -5.373 1.00 0.00 C ATOM 521 O THR A 39 -7.075 4.544 -6.061 1.00 0.00 O ATOM 522 CB THR A 39 -8.494 1.833 -4.177 1.00 0.00 C ATOM 523 OG1 THR A 39 -7.499 0.865 -3.856 1.00 0.00 O ATOM 524 CG2 THR A 39 -9.781 1.017 -4.303 1.00 0.00 C ATOM 0 H THR A 39 -6.547 1.042 -6.072 1.00 0.00 H new ATOM 0 HA THR A 39 -8.895 2.871 -6.003 1.00 0.00 H new ATOM 0 HB THR A 39 -8.647 2.644 -3.465 1.00 0.00 H new ATOM 0 HG1 THR A 39 -7.107 1.076 -2.983 1.00 0.00 H new ATOM 0 HG21 THR A 39 -10.064 0.630 -3.324 1.00 0.00 H new ATOM 0 HG22 THR A 39 -10.579 1.653 -4.686 1.00 0.00 H new ATOM 0 HG23 THR A 39 -9.619 0.186 -4.989 1.00 0.00 H new ATOM 532 N GLY A 40 -6.049 3.299 -4.475 1.00 0.00 N ATOM 533 CA GLY A 40 -4.999 4.273 -4.233 1.00 0.00 C ATOM 534 C GLY A 40 -5.070 4.812 -2.802 1.00 0.00 C ATOM 535 O GLY A 40 -4.749 5.974 -2.556 1.00 0.00 O ATOM 0 H GLY A 40 -5.987 2.454 -3.907 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -4.025 3.814 -4.405 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -5.092 5.097 -4.941 1.00 0.00 H new ATOM 539 N CYS A 41 -5.494 3.943 -1.897 1.00 0.00 N ATOM 540 CA CYS A 41 -5.612 4.318 -0.498 1.00 0.00 C ATOM 541 C CYS A 41 -5.172 3.127 0.357 1.00 0.00 C ATOM 542 O CYS A 41 -5.881 2.125 0.444 1.00 0.00 O ATOM 543 CB CYS A 41 -7.030 4.775 -0.152 1.00 0.00 C ATOM 544 SG CYS A 41 -7.144 6.599 -0.259 1.00 0.00 S ATOM 0 H CYS A 41 -5.760 2.980 -2.105 1.00 0.00 H new ATOM 0 HA CYS A 41 -4.966 5.171 -0.292 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -7.745 4.317 -0.835 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -7.292 4.444 0.853 1.00 0.00 H new ATOM 0 HG CYS A 41 -6.284 7.037 -1.130 1.00 0.00 H new ATOM 549 N VAL A 42 -4.005 3.276 0.966 1.00 0.00 N ATOM 550 CA VAL A 42 -3.462 2.225 1.811 1.00 0.00 C ATOM 551 C VAL A 42 -4.590 1.616 2.647 1.00 0.00 C ATOM 552 O VAL A 42 -4.819 0.409 2.600 1.00 0.00 O ATOM 553 CB VAL A 42 -2.317 2.778 2.662 1.00 0.00 C ATOM 554 CG1 VAL A 42 -1.110 3.134 1.792 1.00 0.00 C ATOM 555 CG2 VAL A 42 -2.777 3.984 3.482 1.00 0.00 C ATOM 0 H VAL A 42 -3.420 4.108 0.891 1.00 0.00 H new ATOM 0 HA VAL A 42 -3.040 1.425 1.203 1.00 0.00 H new ATOM 0 HB VAL A 42 -2.009 1.998 3.358 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -0.310 3.525 2.421 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -0.760 2.242 1.273 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -1.398 3.889 1.061 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -1.944 4.358 4.078 1.00 0.00 H new ATOM 0 HG22 VAL A 42 -3.124 4.769 2.811 1.00 0.00 H new ATOM 0 HG23 VAL A 42 -3.591 3.686 4.143 1.00 0.00 H new ATOM 565 N ASP A 43 -5.262 2.480 3.394 1.00 0.00 N ATOM 566 CA ASP A 43 -6.359 2.042 4.239 1.00 0.00 C ATOM 567 C ASP A 43 -7.266 1.102 3.444 1.00 0.00 C ATOM 568 O ASP A 43 -7.622 0.025 3.922 1.00 0.00 O ATOM 569 CB ASP A 43 -7.203 3.229 4.707 1.00 0.00 C ATOM 570 CG ASP A 43 -8.259 2.898 5.762 1.00 0.00 C ATOM 571 OD1 ASP A 43 -8.003 1.957 6.544 1.00 0.00 O ATOM 572 OD2 ASP A 43 -9.299 3.592 5.762 1.00 0.00 O ATOM 0 H ASP A 43 -5.068 3.481 3.431 1.00 0.00 H new ATOM 0 HA ASP A 43 -5.934 1.537 5.107 1.00 0.00 H new ATOM 0 HB2 ASP A 43 -6.537 3.992 5.109 1.00 0.00 H new ATOM 0 HB3 ASP A 43 -7.701 3.665 3.841 1.00 0.00 H new ATOM 576 N LEU A 44 -7.615 1.541 2.245 1.00 0.00 N ATOM 577 CA LEU A 44 -8.473 0.752 1.378 1.00 0.00 C ATOM 578 C LEU A 44 -7.813 -0.602 1.109 1.00 0.00 C ATOM 579 O LEU A 44 -8.404 -1.648 1.374 1.00 0.00 O ATOM 580 CB LEU A 44 -8.815 1.532 0.107 1.00 0.00 C ATOM 581 CG LEU A 44 -10.143 2.294 0.125 1.00 0.00 C ATOM 582 CD1 LEU A 44 -10.214 3.244 1.322 1.00 0.00 C ATOM 583 CD2 LEU A 44 -10.374 3.023 -1.200 1.00 0.00 C ATOM 0 H LEU A 44 -7.319 2.435 1.852 1.00 0.00 H new ATOM 0 HA LEU A 44 -9.426 0.551 1.867 1.00 0.00 H new ATOM 0 HB2 LEU A 44 -8.013 2.244 -0.086 1.00 0.00 H new ATOM 0 HB3 LEU A 44 -8.830 0.835 -0.731 1.00 0.00 H new ATOM 0 HG LEU A 44 -10.950 1.571 0.240 1.00 0.00 H new ATOM 0 HD11 LEU A 44 -11.167 3.773 1.311 1.00 0.00 H new ATOM 0 HD12 LEU A 44 -10.127 2.672 2.246 1.00 0.00 H new ATOM 0 HD13 LEU A 44 -9.399 3.965 1.263 1.00 0.00 H new ATOM 0 HD21 LEU A 44 -11.324 3.556 -1.161 1.00 0.00 H new ATOM 0 HD22 LEU A 44 -9.565 3.734 -1.370 1.00 0.00 H new ATOM 0 HD23 LEU A 44 -10.398 2.299 -2.014 1.00 0.00 H new ATOM 594 N THR A 45 -6.598 -0.539 0.585 1.00 0.00 N ATOM 595 CA THR A 45 -5.852 -1.746 0.278 1.00 0.00 C ATOM 596 C THR A 45 -5.975 -2.756 1.421 1.00 0.00 C ATOM 597 O THR A 45 -6.417 -3.885 1.212 1.00 0.00 O ATOM 598 CB THR A 45 -4.406 -1.345 -0.024 1.00 0.00 C ATOM 599 OG1 THR A 45 -4.469 -0.779 -1.330 1.00 0.00 O ATOM 600 CG2 THR A 45 -3.484 -2.556 -0.185 1.00 0.00 C ATOM 0 H THR A 45 -6.112 0.330 0.365 1.00 0.00 H new ATOM 0 HA THR A 45 -6.257 -2.247 -0.601 1.00 0.00 H new ATOM 0 HB THR A 45 -4.031 -0.708 0.777 1.00 0.00 H new ATOM 0 HG1 THR A 45 -3.779 -1.185 -1.896 1.00 0.00 H new ATOM 0 HG21 THR A 45 -2.471 -2.216 -0.398 1.00 0.00 H new ATOM 0 HG22 THR A 45 -3.485 -3.139 0.736 1.00 0.00 H new ATOM 0 HG23 THR A 45 -3.839 -3.177 -1.008 1.00 0.00 H new ATOM 608 N ILE A 46 -5.578 -2.314 2.605 1.00 0.00 N ATOM 609 CA ILE A 46 -5.640 -3.164 3.781 1.00 0.00 C ATOM 610 C ILE A 46 -6.962 -3.935 3.779 1.00 0.00 C ATOM 611 O ILE A 46 -6.966 -5.165 3.795 1.00 0.00 O ATOM 612 CB ILE A 46 -5.410 -2.341 5.050 1.00 0.00 C ATOM 613 CG1 ILE A 46 -3.916 -2.113 5.293 1.00 0.00 C ATOM 614 CG2 ILE A 46 -6.095 -2.989 6.255 1.00 0.00 C ATOM 615 CD1 ILE A 46 -3.606 -0.622 5.438 1.00 0.00 C ATOM 0 H ILE A 46 -5.212 -1.377 2.775 1.00 0.00 H new ATOM 0 HA ILE A 46 -4.839 -3.903 3.759 1.00 0.00 H new ATOM 0 HB ILE A 46 -5.866 -1.361 4.909 1.00 0.00 H new ATOM 0 HG12 ILE A 46 -3.605 -2.642 6.194 1.00 0.00 H new ATOM 0 HG13 ILE A 46 -3.342 -2.529 4.465 1.00 0.00 H new ATOM 0 HG21 ILE A 46 -5.916 -2.384 7.144 1.00 0.00 H new ATOM 0 HG22 ILE A 46 -7.167 -3.056 6.071 1.00 0.00 H new ATOM 0 HG23 ILE A 46 -5.690 -3.989 6.409 1.00 0.00 H new ATOM 0 HD11 ILE A 46 -2.538 -0.487 5.610 1.00 0.00 H new ATOM 0 HD12 ILE A 46 -3.895 -0.100 4.526 1.00 0.00 H new ATOM 0 HD13 ILE A 46 -4.163 -0.215 6.282 1.00 0.00 H new