USER MOD reduce.3.24.130724 H: found=0, std=0, add=283, rem=0, adj=6 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 180:sc= 0.0783 USER MOD Set 1.2: A 45 THR OG1 : rot 121:sc= -0.437 USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 GLN : amide:sc= -3.36! C(o=-3.4!,f=-3.6!) USER MOD Single : A 21 LYS NZ :NH3+ -108:sc= 0.97 (180deg=0.00882) USER MOD Single : A 26 HIS : no HE2:sc= -3.47! C(o=-3.5!,f=-3!) USER MOD Single : A 33 GLN : amide:sc= 0 K(o=0,f=-0.67) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 125 N LEU A 13 3.407 4.283 -5.945 1.00 0.00 N ATOM 126 CA LEU A 13 2.934 2.932 -5.699 1.00 0.00 C ATOM 127 C LEU A 13 3.904 2.220 -4.754 1.00 0.00 C ATOM 128 O LEU A 13 3.502 1.731 -3.699 1.00 0.00 O ATOM 129 CB LEU A 13 2.709 2.194 -7.020 1.00 0.00 C ATOM 130 CG LEU A 13 1.384 2.478 -7.731 1.00 0.00 C ATOM 131 CD1 LEU A 13 0.241 1.680 -7.099 1.00 0.00 C ATOM 132 CD2 LEU A 13 1.087 3.979 -7.759 1.00 0.00 C ATOM 0 HA LEU A 13 1.964 2.953 -5.203 1.00 0.00 H new ATOM 0 HB2 LEU A 13 3.524 2.448 -7.698 1.00 0.00 H new ATOM 0 HB3 LEU A 13 2.774 1.123 -6.830 1.00 0.00 H new ATOM 0 HG LEU A 13 1.474 2.148 -8.766 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -0.689 1.900 -7.623 1.00 0.00 H new ATOM 0 HD12 LEU A 13 0.456 0.614 -7.174 1.00 0.00 H new ATOM 0 HD13 LEU A 13 0.141 1.957 -6.050 1.00 0.00 H new ATOM 0 HD21 LEU A 13 0.140 4.153 -8.270 1.00 0.00 H new ATOM 0 HD22 LEU A 13 1.023 4.356 -6.738 1.00 0.00 H new ATOM 0 HD23 LEU A 13 1.886 4.498 -8.289 1.00 0.00 H new ATOM 143 N ALA A 14 5.162 2.185 -5.167 1.00 0.00 N ATOM 144 CA ALA A 14 6.193 1.541 -4.370 1.00 0.00 C ATOM 145 C ALA A 14 6.108 2.046 -2.928 1.00 0.00 C ATOM 146 O ALA A 14 5.830 1.275 -2.012 1.00 0.00 O ATOM 147 CB ALA A 14 7.563 1.802 -5.000 1.00 0.00 C ATOM 0 H ALA A 14 5.491 2.592 -6.043 1.00 0.00 H new ATOM 0 HA ALA A 14 6.044 0.461 -4.350 1.00 0.00 H new ATOM 0 HB1 ALA A 14 8.336 1.319 -4.402 1.00 0.00 H new ATOM 0 HB2 ALA A 14 7.581 1.398 -6.012 1.00 0.00 H new ATOM 0 HB3 ALA A 14 7.749 2.875 -5.035 1.00 0.00 H new ATOM 153 N THR A 15 6.353 3.340 -2.773 1.00 0.00 N ATOM 154 CA THR A 15 6.307 3.957 -1.459 1.00 0.00 C ATOM 155 C THR A 15 5.135 3.400 -0.648 1.00 0.00 C ATOM 156 O THR A 15 5.262 3.167 0.552 1.00 0.00 O ATOM 157 CB THR A 15 6.248 5.474 -1.651 1.00 0.00 C ATOM 158 OG1 THR A 15 7.564 5.823 -2.068 1.00 0.00 O ATOM 159 CG2 THR A 15 6.063 6.225 -0.331 1.00 0.00 C ATOM 0 H THR A 15 6.584 3.977 -3.536 1.00 0.00 H new ATOM 0 HA THR A 15 7.201 3.723 -0.881 1.00 0.00 H new ATOM 0 HB THR A 15 5.430 5.722 -2.327 1.00 0.00 H new ATOM 0 HG1 THR A 15 7.614 6.790 -2.217 1.00 0.00 H new ATOM 0 HG21 THR A 15 6.028 7.297 -0.524 1.00 0.00 H new ATOM 0 HG22 THR A 15 5.131 5.910 0.139 1.00 0.00 H new ATOM 0 HG23 THR A 15 6.898 6.003 0.334 1.00 0.00 H new ATOM 167 N LEU A 16 4.021 3.204 -1.338 1.00 0.00 N ATOM 168 CA LEU A 16 2.828 2.680 -0.697 1.00 0.00 C ATOM 169 C LEU A 16 3.029 1.193 -0.393 1.00 0.00 C ATOM 170 O LEU A 16 2.834 0.756 0.741 1.00 0.00 O ATOM 171 CB LEU A 16 1.591 2.971 -1.548 1.00 0.00 C ATOM 172 CG LEU A 16 1.354 4.439 -1.908 1.00 0.00 C ATOM 173 CD1 LEU A 16 0.252 4.576 -2.959 1.00 0.00 C ATOM 174 CD2 LEU A 16 1.061 5.270 -0.657 1.00 0.00 C ATOM 0 H LEU A 16 3.920 3.399 -2.334 1.00 0.00 H new ATOM 0 HA LEU A 16 2.656 3.181 0.256 1.00 0.00 H new ATOM 0 HB2 LEU A 16 1.668 2.399 -2.473 1.00 0.00 H new ATOM 0 HB3 LEU A 16 0.714 2.602 -1.017 1.00 0.00 H new ATOM 0 HG LEU A 16 2.269 4.834 -2.350 1.00 0.00 H new ATOM 0 HD11 LEU A 16 0.104 5.630 -3.196 1.00 0.00 H new ATOM 0 HD12 LEU A 16 0.541 4.038 -3.862 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -0.676 4.158 -2.569 1.00 0.00 H new ATOM 0 HD21 LEU A 16 0.896 6.309 -0.941 1.00 0.00 H new ATOM 0 HD22 LEU A 16 0.169 4.883 -0.164 1.00 0.00 H new ATOM 0 HD23 LEU A 16 1.908 5.210 0.026 1.00 0.00 H new ATOM 185 N ALA A 17 3.415 0.458 -1.425 1.00 0.00 N ATOM 186 CA ALA A 17 3.644 -0.969 -1.282 1.00 0.00 C ATOM 187 C ALA A 17 4.449 -1.227 -0.006 1.00 0.00 C ATOM 188 O ALA A 17 4.358 -2.303 0.582 1.00 0.00 O ATOM 189 CB ALA A 17 4.348 -1.501 -2.533 1.00 0.00 C ATOM 0 H ALA A 17 3.575 0.824 -2.364 1.00 0.00 H new ATOM 0 HA ALA A 17 2.698 -1.502 -1.188 1.00 0.00 H new ATOM 0 HB1 ALA A 17 4.520 -2.572 -2.426 1.00 0.00 H new ATOM 0 HB2 ALA A 17 3.723 -1.319 -3.407 1.00 0.00 H new ATOM 0 HB3 ALA A 17 5.303 -0.991 -2.658 1.00 0.00 H new ATOM 195 N GLN A 18 5.219 -0.222 0.383 1.00 0.00 N ATOM 196 CA GLN A 18 6.039 -0.326 1.579 1.00 0.00 C ATOM 197 C GLN A 18 5.160 -0.292 2.830 1.00 0.00 C ATOM 198 O GLN A 18 5.356 -1.080 3.753 1.00 0.00 O ATOM 199 CB GLN A 18 7.093 0.781 1.618 1.00 0.00 C ATOM 200 CG GLN A 18 7.346 1.246 3.053 1.00 0.00 C ATOM 201 CD GLN A 18 7.860 0.095 3.921 1.00 0.00 C ATOM 202 OE1 GLN A 18 8.306 -0.932 3.435 1.00 0.00 O ATOM 203 NE2 GLN A 18 7.775 0.324 5.228 1.00 0.00 N ATOM 0 H GLN A 18 5.293 0.669 -0.109 1.00 0.00 H new ATOM 0 HA GLN A 18 6.564 -1.281 1.555 1.00 0.00 H new ATOM 0 HB2 GLN A 18 8.023 0.418 1.180 1.00 0.00 H new ATOM 0 HB3 GLN A 18 6.763 1.624 1.011 1.00 0.00 H new ATOM 0 HG2 GLN A 18 8.073 2.058 3.053 1.00 0.00 H new ATOM 0 HG3 GLN A 18 6.424 1.643 3.478 1.00 0.00 H new ATOM 0 HE21 GLN A 18 7.391 1.206 5.567 1.00 0.00 H new ATOM 0 HE22 GLN A 18 8.094 -0.382 5.891 1.00 0.00 H new ATOM 210 N ARG A 19 4.209 0.631 2.821 1.00 0.00 N ATOM 211 CA ARG A 19 3.298 0.779 3.944 1.00 0.00 C ATOM 212 C ARG A 19 2.274 -0.358 3.950 1.00 0.00 C ATOM 213 O ARG A 19 2.267 -1.186 4.859 1.00 0.00 O ATOM 214 CB ARG A 19 2.562 2.119 3.883 1.00 0.00 C ATOM 215 CG ARG A 19 3.467 3.262 4.346 1.00 0.00 C ATOM 216 CD ARG A 19 3.406 4.439 3.369 1.00 0.00 C ATOM 217 NE ARG A 19 3.815 5.686 4.054 1.00 0.00 N ATOM 218 CZ ARG A 19 4.101 6.832 3.420 1.00 0.00 C ATOM 219 NH1 ARG A 19 4.026 6.894 2.084 1.00 0.00 N ATOM 220 NH2 ARG A 19 4.463 7.913 4.123 1.00 0.00 N ATOM 0 H ARG A 19 4.050 1.284 2.054 1.00 0.00 H new ATOM 0 HA ARG A 19 3.890 0.744 4.858 1.00 0.00 H new ATOM 0 HB2 ARG A 19 2.225 2.307 2.864 1.00 0.00 H new ATOM 0 HB3 ARG A 19 1.672 2.078 4.510 1.00 0.00 H new ATOM 0 HG2 ARG A 19 3.162 3.593 5.339 1.00 0.00 H new ATOM 0 HG3 ARG A 19 4.494 2.907 4.429 1.00 0.00 H new ATOM 0 HD2 ARG A 19 4.060 4.250 2.518 1.00 0.00 H new ATOM 0 HD3 ARG A 19 2.395 4.545 2.976 1.00 0.00 H new ATOM 0 HE ARG A 19 3.883 5.672 5.072 1.00 0.00 H new ATOM 0 HH11 ARG A 19 3.751 6.070 1.550 1.00 0.00 H new ATOM 0 HH12 ARG A 19 4.243 7.766 1.601 1.00 0.00 H new ATOM 0 HH21 ARG A 19 4.521 7.864 5.140 1.00 0.00 H new ATOM 0 HH22 ARG A 19 4.681 8.785 3.641 1.00 0.00 H new ATOM 231 N VAL A 20 1.434 -0.361 2.926 1.00 0.00 N ATOM 232 CA VAL A 20 0.408 -1.382 2.803 1.00 0.00 C ATOM 233 C VAL A 20 0.987 -2.734 3.227 1.00 0.00 C ATOM 234 O VAL A 20 0.295 -3.542 3.845 1.00 0.00 O ATOM 235 CB VAL A 20 -0.151 -1.392 1.378 1.00 0.00 C ATOM 236 CG1 VAL A 20 -1.354 -0.455 1.255 1.00 0.00 C ATOM 237 CG2 VAL A 20 0.933 -1.030 0.360 1.00 0.00 C ATOM 0 H VAL A 20 1.443 0.328 2.174 1.00 0.00 H new ATOM 0 HA VAL A 20 -0.430 -1.164 3.466 1.00 0.00 H new ATOM 0 HB VAL A 20 -0.491 -2.404 1.159 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -1.732 -0.481 0.233 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -2.138 -0.778 1.940 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -1.050 0.562 1.504 1.00 0.00 H new ATOM 0 HG21 VAL A 20 0.509 -1.045 -0.644 1.00 0.00 H new ATOM 0 HG22 VAL A 20 1.318 -0.033 0.577 1.00 0.00 H new ATOM 0 HG23 VAL A 20 1.746 -1.754 0.421 1.00 0.00 H new ATOM 247 N LYS A 21 2.249 -2.938 2.879 1.00 0.00 N ATOM 248 CA LYS A 21 2.927 -4.177 3.216 1.00 0.00 C ATOM 249 C LYS A 21 3.178 -4.222 4.725 1.00 0.00 C ATOM 250 O LYS A 21 2.835 -5.200 5.386 1.00 0.00 O ATOM 251 CB LYS A 21 4.196 -4.339 2.376 1.00 0.00 C ATOM 252 CG LYS A 21 4.921 -5.641 2.724 1.00 0.00 C ATOM 253 CD LYS A 21 4.833 -6.642 1.572 1.00 0.00 C ATOM 254 CE LYS A 21 6.177 -7.340 1.347 1.00 0.00 C ATOM 255 NZ LYS A 21 5.969 -8.726 0.875 1.00 0.00 N ATOM 0 H LYS A 21 2.820 -2.265 2.367 1.00 0.00 H new ATOM 0 HA LYS A 21 2.299 -5.034 2.971 1.00 0.00 H new ATOM 0 HB2 LYS A 21 3.939 -4.334 1.317 1.00 0.00 H new ATOM 0 HB3 LYS A 21 4.860 -3.492 2.547 1.00 0.00 H new ATOM 0 HG2 LYS A 21 5.967 -5.430 2.948 1.00 0.00 H new ATOM 0 HG3 LYS A 21 4.484 -6.076 3.623 1.00 0.00 H new ATOM 0 HD2 LYS A 21 4.065 -7.385 1.789 1.00 0.00 H new ATOM 0 HD3 LYS A 21 4.530 -6.127 0.660 1.00 0.00 H new ATOM 0 HE2 LYS A 21 6.764 -6.785 0.615 1.00 0.00 H new ATOM 0 HE3 LYS A 21 6.749 -7.348 2.275 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 6.212 -9.392 1.636 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 4.973 -8.856 0.607 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 6.576 -8.906 0.050 1.00 0.00 H new ATOM 265 N GLU A 22 3.776 -3.150 5.224 1.00 0.00 N ATOM 266 CA GLU A 22 4.077 -3.055 6.643 1.00 0.00 C ATOM 267 C GLU A 22 2.882 -3.528 7.473 1.00 0.00 C ATOM 268 O GLU A 22 3.056 -4.114 8.539 1.00 0.00 O ATOM 269 CB GLU A 22 4.478 -1.629 7.023 1.00 0.00 C ATOM 270 CG GLU A 22 6.000 -1.472 7.037 1.00 0.00 C ATOM 271 CD GLU A 22 6.577 -1.845 8.404 1.00 0.00 C ATOM 272 OE1 GLU A 22 6.801 -3.057 8.615 1.00 0.00 O ATOM 273 OE2 GLU A 22 6.782 -0.910 9.209 1.00 0.00 O ATOM 0 H GLU A 22 4.060 -2.341 4.672 1.00 0.00 H new ATOM 0 HA GLU A 22 4.924 -3.706 6.859 1.00 0.00 H new ATOM 0 HB2 GLU A 22 4.043 -0.924 6.315 1.00 0.00 H new ATOM 0 HB3 GLU A 22 4.075 -1.384 8.005 1.00 0.00 H new ATOM 0 HG2 GLU A 22 6.442 -2.105 6.267 1.00 0.00 H new ATOM 0 HG3 GLU A 22 6.265 -0.443 6.795 1.00 0.00 H new ATOM 278 N VAL A 23 1.696 -3.255 6.950 1.00 0.00 N ATOM 279 CA VAL A 23 0.472 -3.645 7.629 1.00 0.00 C ATOM 280 C VAL A 23 0.117 -5.083 7.247 1.00 0.00 C ATOM 281 O VAL A 23 -0.351 -5.855 8.083 1.00 0.00 O ATOM 282 CB VAL A 23 -0.645 -2.650 7.309 1.00 0.00 C ATOM 283 CG1 VAL A 23 -1.967 -3.084 7.947 1.00 0.00 C ATOM 284 CG2 VAL A 23 -0.262 -1.236 7.750 1.00 0.00 C ATOM 0 H VAL A 23 1.556 -2.769 6.064 1.00 0.00 H new ATOM 0 HA VAL A 23 0.612 -3.620 8.710 1.00 0.00 H new ATOM 0 HB VAL A 23 -0.783 -2.639 6.228 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -2.744 -2.359 7.704 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -2.252 -4.064 7.563 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -1.848 -3.139 9.029 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -1.073 -0.548 7.511 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -0.083 -1.226 8.825 1.00 0.00 H new ATOM 0 HG23 VAL A 23 0.643 -0.925 7.228 1.00 0.00 H new ATOM 294 N LEU A 24 0.354 -5.402 5.982 1.00 0.00 N ATOM 295 CA LEU A 24 0.066 -6.733 5.479 1.00 0.00 C ATOM 296 C LEU A 24 1.317 -7.301 4.804 1.00 0.00 C ATOM 297 O LEU A 24 1.521 -7.111 3.606 1.00 0.00 O ATOM 298 CB LEU A 24 -1.165 -6.709 4.570 1.00 0.00 C ATOM 299 CG LEU A 24 -2.516 -6.578 5.275 1.00 0.00 C ATOM 300 CD1 LEU A 24 -3.443 -5.631 4.512 1.00 0.00 C ATOM 301 CD2 LEU A 24 -3.154 -7.952 5.495 1.00 0.00 C ATOM 0 H LEU A 24 0.743 -4.760 5.291 1.00 0.00 H new ATOM 0 HA LEU A 24 -0.186 -7.403 6.301 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -1.060 -5.879 3.871 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -1.173 -7.625 3.979 1.00 0.00 H new ATOM 0 HG LEU A 24 -2.348 -6.139 6.259 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -4.397 -5.556 5.035 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -2.984 -4.644 4.450 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -3.610 -6.017 3.506 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -4.113 -7.831 5.998 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -3.308 -8.440 4.533 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -2.496 -8.564 6.111 1.00 0.00 H new ATOM 312 N PRO A 25 2.145 -8.002 5.625 1.00 0.00 N ATOM 313 CA PRO A 25 3.369 -8.598 5.119 1.00 0.00 C ATOM 314 C PRO A 25 3.071 -9.851 4.293 1.00 0.00 C ATOM 315 O PRO A 25 3.739 -10.113 3.294 1.00 0.00 O ATOM 316 CB PRO A 25 4.204 -8.889 6.357 1.00 0.00 C ATOM 317 CG PRO A 25 3.234 -8.876 7.526 1.00 0.00 C ATOM 318 CD PRO A 25 1.936 -8.247 7.049 1.00 0.00 C ATOM 0 HA PRO A 25 3.905 -7.939 4.436 1.00 0.00 H new ATOM 0 HB2 PRO A 25 4.702 -9.855 6.274 1.00 0.00 H new ATOM 0 HB3 PRO A 25 4.983 -8.138 6.488 1.00 0.00 H new ATOM 0 HG2 PRO A 25 3.057 -9.889 7.886 1.00 0.00 H new ATOM 0 HG3 PRO A 25 3.649 -8.309 8.360 1.00 0.00 H new ATOM 0 HD2 PRO A 25 1.089 -8.912 7.216 1.00 0.00 H new ATOM 0 HD3 PRO A 25 1.725 -7.321 7.583 1.00 0.00 H new ATOM 323 N HIS A 26 2.066 -10.589 4.740 1.00 0.00 N ATOM 324 CA HIS A 26 1.670 -11.808 4.053 1.00 0.00 C ATOM 325 C HIS A 26 0.964 -11.452 2.742 1.00 0.00 C ATOM 326 O HIS A 26 -0.246 -11.631 2.618 1.00 0.00 O ATOM 327 CB HIS A 26 0.817 -12.692 4.965 1.00 0.00 C ATOM 328 CG HIS A 26 -0.221 -11.935 5.758 1.00 0.00 C ATOM 329 ND1 HIS A 26 -1.380 -11.435 5.190 1.00 0.00 N ATOM 330 CD2 HIS A 26 -0.264 -11.600 7.079 1.00 0.00 C ATOM 331 CE1 HIS A 26 -2.080 -10.827 6.137 1.00 0.00 C ATOM 332 NE2 HIS A 26 -1.387 -10.930 7.306 1.00 0.00 N ATOM 0 H HIS A 26 1.514 -10.367 5.569 1.00 0.00 H new ATOM 0 HA HIS A 26 2.555 -12.393 3.801 1.00 0.00 H new ATOM 0 HB2 HIS A 26 0.317 -13.446 4.358 1.00 0.00 H new ATOM 0 HB3 HIS A 26 1.472 -13.222 5.656 1.00 0.00 H new ATOM 0 HD1 HIS A 26 -1.649 -11.520 4.210 1.00 0.00 H new ATOM 0 HD2 HIS A 26 0.488 -11.839 7.816 1.00 0.00 H new ATOM 0 HE1 HIS A 26 -3.033 -10.336 6.005 1.00 0.00 H new ATOM 339 N VAL A 27 1.751 -10.955 1.800 1.00 0.00 N ATOM 340 CA VAL A 27 1.218 -10.573 0.504 1.00 0.00 C ATOM 341 C VAL A 27 2.352 -10.037 -0.373 1.00 0.00 C ATOM 342 O VAL A 27 3.254 -9.362 0.120 1.00 0.00 O ATOM 343 CB VAL A 27 0.075 -9.571 0.683 1.00 0.00 C ATOM 344 CG1 VAL A 27 0.481 -8.441 1.633 1.00 0.00 C ATOM 345 CG2 VAL A 27 -0.383 -9.014 -0.666 1.00 0.00 C ATOM 0 H VAL A 27 2.754 -10.808 1.908 1.00 0.00 H new ATOM 0 HA VAL A 27 0.796 -11.439 -0.005 1.00 0.00 H new ATOM 0 HB VAL A 27 -0.767 -10.100 1.130 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -0.349 -7.743 1.743 1.00 0.00 H new ATOM 0 HG12 VAL A 27 0.736 -8.858 2.607 1.00 0.00 H new ATOM 0 HG13 VAL A 27 1.345 -7.916 1.226 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -1.196 -8.305 -0.510 1.00 0.00 H new ATOM 0 HG22 VAL A 27 0.451 -8.509 -1.153 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -0.731 -9.831 -1.298 1.00 0.00 H new ATOM 355 N PRO A 28 2.266 -10.366 -1.689 1.00 0.00 N ATOM 356 CA PRO A 28 3.274 -9.925 -2.638 1.00 0.00 C ATOM 357 C PRO A 28 3.107 -8.439 -2.963 1.00 0.00 C ATOM 358 O PRO A 28 2.071 -7.847 -2.665 1.00 0.00 O ATOM 359 CB PRO A 28 3.092 -10.822 -3.851 1.00 0.00 C ATOM 360 CG PRO A 28 1.698 -11.417 -3.724 1.00 0.00 C ATOM 361 CD PRO A 28 1.211 -11.165 -2.306 1.00 0.00 C ATOM 0 HA PRO A 28 4.287 -10.010 -2.245 1.00 0.00 H new ATOM 0 HB2 PRO A 28 3.191 -10.253 -4.776 1.00 0.00 H new ATOM 0 HB3 PRO A 28 3.850 -11.605 -3.875 1.00 0.00 H new ATOM 0 HG2 PRO A 28 1.021 -10.961 -4.447 1.00 0.00 H new ATOM 0 HG3 PRO A 28 1.718 -12.486 -3.936 1.00 0.00 H new ATOM 0 HD2 PRO A 28 0.259 -10.634 -2.303 1.00 0.00 H new ATOM 0 HD3 PRO A 28 1.057 -12.100 -1.768 1.00 0.00 H new ATOM 366 N LEU A 29 4.143 -7.880 -3.570 1.00 0.00 N ATOM 367 CA LEU A 29 4.125 -6.474 -3.939 1.00 0.00 C ATOM 368 C LEU A 29 3.347 -6.304 -5.245 1.00 0.00 C ATOM 369 O LEU A 29 2.515 -5.406 -5.364 1.00 0.00 O ATOM 370 CB LEU A 29 5.549 -5.917 -3.995 1.00 0.00 C ATOM 371 CG LEU A 29 6.316 -5.901 -2.671 1.00 0.00 C ATOM 372 CD1 LEU A 29 7.825 -5.842 -2.912 1.00 0.00 C ATOM 373 CD2 LEU A 29 5.834 -4.761 -1.771 1.00 0.00 C ATOM 0 H LEU A 29 5.001 -8.375 -3.816 1.00 0.00 H new ATOM 0 HA LEU A 29 3.607 -5.887 -3.180 1.00 0.00 H new ATOM 0 HB2 LEU A 29 6.119 -6.504 -4.715 1.00 0.00 H new ATOM 0 HB3 LEU A 29 5.504 -4.898 -4.378 1.00 0.00 H new ATOM 0 HG LEU A 29 6.110 -6.834 -2.146 1.00 0.00 H new ATOM 0 HD11 LEU A 29 8.346 -5.832 -1.955 1.00 0.00 H new ATOM 0 HD12 LEU A 29 8.136 -6.715 -3.485 1.00 0.00 H new ATOM 0 HD13 LEU A 29 8.070 -4.937 -3.468 1.00 0.00 H new ATOM 0 HD21 LEU A 29 6.396 -4.773 -0.837 1.00 0.00 H new ATOM 0 HD22 LEU A 29 5.990 -3.808 -2.276 1.00 0.00 H new ATOM 0 HD23 LEU A 29 4.773 -4.889 -1.558 1.00 0.00 H new ATOM 384 N GLY A 30 3.645 -7.181 -6.193 1.00 0.00 N ATOM 385 CA GLY A 30 2.984 -7.139 -7.486 1.00 0.00 C ATOM 386 C GLY A 30 1.470 -6.985 -7.323 1.00 0.00 C ATOM 387 O GLY A 30 0.864 -6.103 -7.930 1.00 0.00 O ATOM 0 H GLY A 30 4.336 -7.925 -6.091 1.00 0.00 H new ATOM 0 HA2 GLY A 30 3.377 -6.308 -8.072 1.00 0.00 H new ATOM 0 HA3 GLY A 30 3.203 -8.052 -8.040 1.00 0.00 H new ATOM 391 N VAL A 31 0.904 -7.856 -6.501 1.00 0.00 N ATOM 392 CA VAL A 31 -0.527 -7.827 -6.250 1.00 0.00 C ATOM 393 C VAL A 31 -0.897 -6.504 -5.579 1.00 0.00 C ATOM 394 O VAL A 31 -1.852 -5.843 -5.985 1.00 0.00 O ATOM 395 CB VAL A 31 -0.938 -9.051 -5.428 1.00 0.00 C ATOM 396 CG1 VAL A 31 -0.751 -8.794 -3.932 1.00 0.00 C ATOM 397 CG2 VAL A 31 -2.379 -9.460 -5.738 1.00 0.00 C ATOM 0 H VAL A 31 1.410 -8.586 -6.000 1.00 0.00 H new ATOM 0 HA VAL A 31 -1.081 -7.880 -7.187 1.00 0.00 H new ATOM 0 HB VAL A 31 -0.287 -9.878 -5.710 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -1.050 -9.679 -3.371 1.00 0.00 H new ATOM 0 HG12 VAL A 31 0.297 -8.573 -3.729 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -1.366 -7.947 -3.629 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -2.646 -10.332 -5.141 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -3.051 -8.636 -5.498 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -2.468 -9.704 -6.797 1.00 0.00 H new ATOM 407 N ILE A 32 -0.121 -6.156 -4.562 1.00 0.00 N ATOM 408 CA ILE A 32 -0.355 -4.923 -3.829 1.00 0.00 C ATOM 409 C ILE A 32 -0.457 -3.759 -4.818 1.00 0.00 C ATOM 410 O ILE A 32 -1.507 -3.126 -4.931 1.00 0.00 O ATOM 411 CB ILE A 32 0.717 -4.725 -2.756 1.00 0.00 C ATOM 412 CG1 ILE A 32 0.447 -5.614 -1.541 1.00 0.00 C ATOM 413 CG2 ILE A 32 0.842 -3.249 -2.372 1.00 0.00 C ATOM 414 CD1 ILE A 32 1.723 -5.827 -0.724 1.00 0.00 C ATOM 0 H ILE A 32 0.670 -6.707 -4.229 1.00 0.00 H new ATOM 0 HA ILE A 32 -1.303 -4.972 -3.294 1.00 0.00 H new ATOM 0 HB ILE A 32 1.677 -5.031 -3.171 1.00 0.00 H new ATOM 0 HG12 ILE A 32 -0.319 -5.157 -0.914 1.00 0.00 H new ATOM 0 HG13 ILE A 32 0.056 -6.577 -1.870 1.00 0.00 H new ATOM 0 HG21 ILE A 32 1.611 -3.136 -1.608 1.00 0.00 H new ATOM 0 HG22 ILE A 32 1.116 -2.666 -3.251 1.00 0.00 H new ATOM 0 HG23 ILE A 32 -0.112 -2.892 -1.983 1.00 0.00 H new ATOM 0 HD11 ILE A 32 1.504 -6.462 0.134 1.00 0.00 H new ATOM 0 HD12 ILE A 32 2.478 -6.306 -1.347 1.00 0.00 H new ATOM 0 HD13 ILE A 32 2.097 -4.864 -0.376 1.00 0.00 H new ATOM 425 N GLN A 33 0.645 -3.514 -5.510 1.00 0.00 N ATOM 426 CA GLN A 33 0.692 -2.438 -6.486 1.00 0.00 C ATOM 427 C GLN A 33 -0.595 -2.415 -7.313 1.00 0.00 C ATOM 428 O GLN A 33 -1.277 -1.394 -7.377 1.00 0.00 O ATOM 429 CB GLN A 33 1.921 -2.568 -7.387 1.00 0.00 C ATOM 430 CG GLN A 33 3.202 -2.237 -6.618 1.00 0.00 C ATOM 431 CD GLN A 33 4.441 -2.513 -7.473 1.00 0.00 C ATOM 432 OE1 GLN A 33 4.485 -3.436 -8.270 1.00 0.00 O ATOM 433 NE2 GLN A 33 5.442 -1.663 -7.264 1.00 0.00 N ATOM 0 H GLN A 33 1.513 -4.042 -5.415 1.00 0.00 H new ATOM 0 HA GLN A 33 0.774 -1.492 -5.951 1.00 0.00 H new ATOM 0 HB2 GLN A 33 1.981 -3.582 -7.782 1.00 0.00 H new ATOM 0 HB3 GLN A 33 1.822 -1.899 -8.242 1.00 0.00 H new ATOM 0 HG2 GLN A 33 3.189 -1.189 -6.317 1.00 0.00 H new ATOM 0 HG3 GLN A 33 3.246 -2.831 -5.705 1.00 0.00 H new ATOM 0 HE21 GLN A 33 5.339 -0.912 -6.582 1.00 0.00 H new ATOM 0 HE22 GLN A 33 6.313 -1.762 -7.786 1.00 0.00 H new ATOM 440 N ARG A 34 -0.886 -3.553 -7.926 1.00 0.00 N ATOM 441 CA ARG A 34 -2.078 -3.676 -8.747 1.00 0.00 C ATOM 442 C ARG A 34 -3.317 -3.262 -7.950 1.00 0.00 C ATOM 443 O ARG A 34 -4.111 -2.443 -8.410 1.00 0.00 O ATOM 444 CB ARG A 34 -2.258 -5.111 -9.246 1.00 0.00 C ATOM 445 CG ARG A 34 -2.456 -5.145 -10.763 1.00 0.00 C ATOM 446 CD ARG A 34 -1.390 -6.010 -11.436 1.00 0.00 C ATOM 447 NE ARG A 34 -0.244 -5.171 -11.853 1.00 0.00 N ATOM 448 CZ ARG A 34 0.908 -5.658 -12.334 1.00 0.00 C ATOM 449 NH1 ARG A 34 1.075 -6.981 -12.462 1.00 0.00 N ATOM 450 NH2 ARG A 34 1.893 -4.820 -12.686 1.00 0.00 N ATOM 0 H ARG A 34 -0.317 -4.398 -7.870 1.00 0.00 H new ATOM 0 HA ARG A 34 -1.957 -3.017 -9.607 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -1.385 -5.705 -8.977 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -3.118 -5.566 -8.753 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -3.447 -5.536 -10.995 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -2.412 -4.132 -11.162 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -1.052 -6.785 -10.748 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -1.815 -6.516 -12.303 1.00 0.00 H new ATOM 0 HE ARG A 34 -0.337 -4.159 -11.769 1.00 0.00 H new ATOM 0 HH11 ARG A 34 0.325 -7.618 -12.193 1.00 0.00 H new ATOM 0 HH12 ARG A 34 1.952 -7.351 -12.828 1.00 0.00 H new ATOM 0 HH21 ARG A 34 1.765 -3.813 -12.588 1.00 0.00 H new ATOM 0 HH22 ARG A 34 2.770 -5.189 -13.052 1.00 0.00 H new ATOM 461 N ASP A 35 -3.443 -3.846 -6.767 1.00 0.00 N ATOM 462 CA ASP A 35 -4.572 -3.548 -5.902 1.00 0.00 C ATOM 463 C ASP A 35 -4.671 -2.034 -5.704 1.00 0.00 C ATOM 464 O ASP A 35 -5.749 -1.457 -5.834 1.00 0.00 O ATOM 465 CB ASP A 35 -4.397 -4.195 -4.526 1.00 0.00 C ATOM 466 CG ASP A 35 -4.712 -5.690 -4.470 1.00 0.00 C ATOM 467 OD1 ASP A 35 -5.314 -6.181 -5.450 1.00 0.00 O ATOM 468 OD2 ASP A 35 -4.346 -6.310 -3.448 1.00 0.00 O ATOM 0 H ASP A 35 -2.782 -4.524 -6.387 1.00 0.00 H new ATOM 0 HA ASP A 35 -5.472 -3.942 -6.374 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -3.369 -4.043 -4.198 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -5.039 -3.677 -3.813 1.00 0.00 H new ATOM 472 N LEU A 36 -3.532 -1.434 -5.392 1.00 0.00 N ATOM 473 CA LEU A 36 -3.477 0.001 -5.175 1.00 0.00 C ATOM 474 C LEU A 36 -4.139 0.716 -6.353 1.00 0.00 C ATOM 475 O LEU A 36 -4.951 1.621 -6.159 1.00 0.00 O ATOM 476 CB LEU A 36 -2.037 0.448 -4.914 1.00 0.00 C ATOM 477 CG LEU A 36 -1.447 0.055 -3.558 1.00 0.00 C ATOM 478 CD1 LEU A 36 0.067 0.273 -3.534 1.00 0.00 C ATOM 479 CD2 LEU A 36 -2.150 0.795 -2.418 1.00 0.00 C ATOM 0 H LEU A 36 -2.640 -1.916 -5.284 1.00 0.00 H new ATOM 0 HA LEU A 36 -4.038 0.273 -4.281 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -1.402 0.035 -5.698 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -1.992 1.533 -5.006 1.00 0.00 H new ATOM 0 HG LEU A 36 -1.622 -1.010 -3.407 1.00 0.00 H new ATOM 0 HD11 LEU A 36 0.461 -0.014 -2.559 1.00 0.00 H new ATOM 0 HD12 LEU A 36 0.535 -0.336 -4.308 1.00 0.00 H new ATOM 0 HD13 LEU A 36 0.286 1.325 -3.718 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -1.711 0.497 -1.466 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -2.029 1.870 -2.553 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -3.211 0.546 -2.422 1.00 0.00 H new ATOM 490 N ALA A 37 -3.767 0.287 -7.551 1.00 0.00 N ATOM 491 CA ALA A 37 -4.315 0.875 -8.761 1.00 0.00 C ATOM 492 C ALA A 37 -5.825 1.058 -8.595 1.00 0.00 C ATOM 493 O ALA A 37 -6.418 1.945 -9.208 1.00 0.00 O ATOM 494 CB ALA A 37 -3.963 -0.006 -9.961 1.00 0.00 C ATOM 0 H ALA A 37 -3.092 -0.461 -7.709 1.00 0.00 H new ATOM 0 HA ALA A 37 -3.881 1.859 -8.940 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -4.374 0.435 -10.869 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -2.879 -0.081 -10.052 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -4.384 -1.001 -9.818 1.00 0.00 H new ATOM 500 N LYS A 38 -6.405 0.205 -7.763 1.00 0.00 N ATOM 501 CA LYS A 38 -7.834 0.261 -7.510 1.00 0.00 C ATOM 502 C LYS A 38 -8.146 1.482 -6.641 1.00 0.00 C ATOM 503 O LYS A 38 -8.904 2.360 -7.049 1.00 0.00 O ATOM 504 CB LYS A 38 -8.325 -1.060 -6.913 1.00 0.00 C ATOM 505 CG LYS A 38 -7.894 -2.245 -7.778 1.00 0.00 C ATOM 506 CD LYS A 38 -9.109 -2.957 -8.378 1.00 0.00 C ATOM 507 CE LYS A 38 -9.865 -2.035 -9.336 1.00 0.00 C ATOM 508 NZ LYS A 38 -9.901 -2.619 -10.696 1.00 0.00 N ATOM 0 H LYS A 38 -5.911 -0.529 -7.256 1.00 0.00 H new ATOM 0 HA LYS A 38 -8.382 0.385 -8.444 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -7.928 -1.178 -5.905 1.00 0.00 H new ATOM 0 HB3 LYS A 38 -9.412 -1.043 -6.828 1.00 0.00 H new ATOM 0 HG2 LYS A 38 -7.240 -1.897 -8.578 1.00 0.00 H new ATOM 0 HG3 LYS A 38 -7.316 -2.947 -7.177 1.00 0.00 H new ATOM 0 HD2 LYS A 38 -8.785 -3.852 -8.909 1.00 0.00 H new ATOM 0 HD3 LYS A 38 -9.775 -3.283 -7.579 1.00 0.00 H new ATOM 0 HE2 LYS A 38 -10.881 -1.879 -8.974 1.00 0.00 H new ATOM 0 HE3 LYS A 38 -9.383 -1.058 -9.366 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 -10.418 -1.981 -11.334 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 -8.930 -2.746 -11.045 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 -10.381 -3.541 -10.665 1.00 0.00 H new ATOM 518 N THR A 39 -7.544 1.498 -5.461 1.00 0.00 N ATOM 519 CA THR A 39 -7.748 2.596 -4.532 1.00 0.00 C ATOM 520 C THR A 39 -6.560 3.561 -4.578 1.00 0.00 C ATOM 521 O THR A 39 -6.710 4.715 -4.974 1.00 0.00 O ATOM 522 CB THR A 39 -7.995 2.002 -3.145 1.00 0.00 C ATOM 523 OG1 THR A 39 -6.934 1.066 -2.973 1.00 0.00 O ATOM 524 CG2 THR A 39 -9.260 1.144 -3.091 1.00 0.00 C ATOM 0 H THR A 39 -6.915 0.768 -5.127 1.00 0.00 H new ATOM 0 HA THR A 39 -8.620 3.190 -4.806 1.00 0.00 H new ATOM 0 HB THR A 39 -8.072 2.808 -2.415 1.00 0.00 H new ATOM 0 HG1 THR A 39 -7.017 0.635 -2.097 1.00 0.00 H new ATOM 0 HG21 THR A 39 -9.388 0.747 -2.084 1.00 0.00 H new ATOM 0 HG22 THR A 39 -10.125 1.754 -3.353 1.00 0.00 H new ATOM 0 HG23 THR A 39 -9.170 0.319 -3.798 1.00 0.00 H new ATOM 532 N GLY A 40 -5.409 3.051 -4.167 1.00 0.00 N ATOM 533 CA GLY A 40 -4.197 3.852 -4.156 1.00 0.00 C ATOM 534 C GLY A 40 -3.994 4.521 -2.795 1.00 0.00 C ATOM 535 O GLY A 40 -3.082 5.328 -2.625 1.00 0.00 O ATOM 0 H GLY A 40 -5.290 2.093 -3.839 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -3.338 3.222 -4.387 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -4.253 4.613 -4.935 1.00 0.00 H new ATOM 539 N CYS A 41 -4.860 4.159 -1.859 1.00 0.00 N ATOM 540 CA CYS A 41 -4.788 4.714 -0.517 1.00 0.00 C ATOM 541 C CYS A 41 -4.498 3.573 0.459 1.00 0.00 C ATOM 542 O CYS A 41 -5.302 2.652 0.598 1.00 0.00 O ATOM 543 CB CYS A 41 -6.065 5.471 -0.149 1.00 0.00 C ATOM 544 SG CYS A 41 -5.650 6.951 0.845 1.00 0.00 S ATOM 0 H CYS A 41 -5.615 3.488 -2.003 1.00 0.00 H new ATOM 0 HA CYS A 41 -3.983 5.447 -0.466 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -6.596 5.767 -1.054 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -6.734 4.820 0.414 1.00 0.00 H new ATOM 0 HG CYS A 41 -6.741 7.588 1.151 1.00 0.00 H new ATOM 549 N VAL A 42 -3.349 3.670 1.111 1.00 0.00 N ATOM 550 CA VAL A 42 -2.945 2.657 2.070 1.00 0.00 C ATOM 551 C VAL A 42 -4.160 2.223 2.890 1.00 0.00 C ATOM 552 O VAL A 42 -4.420 1.029 3.037 1.00 0.00 O ATOM 553 CB VAL A 42 -1.798 3.185 2.936 1.00 0.00 C ATOM 554 CG1 VAL A 42 -0.496 3.258 2.137 1.00 0.00 C ATOM 555 CG2 VAL A 42 -2.148 4.548 3.539 1.00 0.00 C ATOM 0 H VAL A 42 -2.685 4.435 0.994 1.00 0.00 H new ATOM 0 HA VAL A 42 -2.568 1.773 1.555 1.00 0.00 H new ATOM 0 HB VAL A 42 -1.649 2.484 3.757 1.00 0.00 H new ATOM 0 HG11 VAL A 42 0.302 3.636 2.776 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -0.233 2.263 1.778 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -0.628 3.927 1.287 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -1.316 4.900 4.149 1.00 0.00 H new ATOM 0 HG22 VAL A 42 -2.338 5.262 2.738 1.00 0.00 H new ATOM 0 HG23 VAL A 42 -3.039 4.453 4.160 1.00 0.00 H new ATOM 565 N ASP A 43 -4.875 3.214 3.402 1.00 0.00 N ATOM 566 CA ASP A 43 -6.059 2.948 4.202 1.00 0.00 C ATOM 567 C ASP A 43 -7.042 2.107 3.387 1.00 0.00 C ATOM 568 O ASP A 43 -7.372 0.985 3.772 1.00 0.00 O ATOM 569 CB ASP A 43 -6.761 4.249 4.594 1.00 0.00 C ATOM 570 CG ASP A 43 -7.226 4.320 6.050 1.00 0.00 C ATOM 571 OD1 ASP A 43 -8.132 3.531 6.395 1.00 0.00 O ATOM 572 OD2 ASP A 43 -6.666 5.161 6.785 1.00 0.00 O ATOM 0 H ASP A 43 -4.657 4.203 3.278 1.00 0.00 H new ATOM 0 HA ASP A 43 -5.746 2.421 5.103 1.00 0.00 H new ATOM 0 HB2 ASP A 43 -6.083 5.081 4.404 1.00 0.00 H new ATOM 0 HB3 ASP A 43 -7.626 4.387 3.945 1.00 0.00 H new ATOM 576 N LEU A 44 -7.483 2.678 2.276 1.00 0.00 N ATOM 577 CA LEU A 44 -8.421 1.994 1.403 1.00 0.00 C ATOM 578 C LEU A 44 -7.997 0.533 1.251 1.00 0.00 C ATOM 579 O LEU A 44 -8.775 -0.377 1.538 1.00 0.00 O ATOM 580 CB LEU A 44 -8.556 2.738 0.073 1.00 0.00 C ATOM 581 CG LEU A 44 -9.551 3.900 0.052 1.00 0.00 C ATOM 582 CD1 LEU A 44 -9.368 4.802 1.274 1.00 0.00 C ATOM 583 CD2 LEU A 44 -9.451 4.684 -1.259 1.00 0.00 C ATOM 0 H LEU A 44 -7.208 3.608 1.960 1.00 0.00 H new ATOM 0 HA LEU A 44 -9.419 1.992 1.842 1.00 0.00 H new ATOM 0 HB2 LEU A 44 -7.575 3.121 -0.207 1.00 0.00 H new ATOM 0 HB3 LEU A 44 -8.849 2.021 -0.694 1.00 0.00 H new ATOM 0 HG LEU A 44 -10.558 3.487 0.105 1.00 0.00 H new ATOM 0 HD11 LEU A 44 -10.088 5.620 1.234 1.00 0.00 H new ATOM 0 HD12 LEU A 44 -9.529 4.221 2.182 1.00 0.00 H new ATOM 0 HD13 LEU A 44 -8.357 5.209 1.278 1.00 0.00 H new ATOM 0 HD21 LEU A 44 -10.169 5.504 -1.248 1.00 0.00 H new ATOM 0 HD22 LEU A 44 -8.443 5.085 -1.367 1.00 0.00 H new ATOM 0 HD23 LEU A 44 -9.670 4.022 -2.097 1.00 0.00 H new ATOM 594 N THR A 45 -6.764 0.352 0.799 1.00 0.00 N ATOM 595 CA THR A 45 -6.228 -0.984 0.605 1.00 0.00 C ATOM 596 C THR A 45 -6.667 -1.907 1.743 1.00 0.00 C ATOM 597 O THR A 45 -7.227 -2.975 1.502 1.00 0.00 O ATOM 598 CB THR A 45 -4.708 -0.868 0.469 1.00 0.00 C ATOM 599 OG1 THR A 45 -4.524 0.118 -0.542 1.00 0.00 O ATOM 600 CG2 THR A 45 -4.074 -2.130 -0.122 1.00 0.00 C ATOM 0 H THR A 45 -6.122 1.108 0.562 1.00 0.00 H new ATOM 0 HA THR A 45 -6.618 -1.437 -0.307 1.00 0.00 H new ATOM 0 HB THR A 45 -4.271 -0.666 1.447 1.00 0.00 H new ATOM 0 HG1 THR A 45 -4.005 0.866 -0.179 1.00 0.00 H new ATOM 0 HG21 THR A 45 -2.995 -1.994 -0.197 1.00 0.00 H new ATOM 0 HG22 THR A 45 -4.289 -2.982 0.524 1.00 0.00 H new ATOM 0 HG23 THR A 45 -4.486 -2.314 -1.114 1.00 0.00 H new ATOM 608 N ILE A 46 -6.397 -1.461 2.962 1.00 0.00 N ATOM 609 CA ILE A 46 -6.757 -2.233 4.139 1.00 0.00 C ATOM 610 C ILE A 46 -8.242 -2.594 4.071 1.00 0.00 C ATOM 611 O ILE A 46 -8.594 -3.763 3.925 1.00 0.00 O ATOM 612 CB ILE A 46 -6.364 -1.483 5.413 1.00 0.00 C ATOM 613 CG1 ILE A 46 -4.872 -1.650 5.709 1.00 0.00 C ATOM 614 CG2 ILE A 46 -7.234 -1.913 6.594 1.00 0.00 C ATOM 615 CD1 ILE A 46 -4.171 -0.292 5.786 1.00 0.00 C ATOM 0 H ILE A 46 -5.933 -0.574 3.159 1.00 0.00 H new ATOM 0 HA ILE A 46 -6.201 -3.170 4.165 1.00 0.00 H new ATOM 0 HB ILE A 46 -6.544 -0.420 5.252 1.00 0.00 H new ATOM 0 HG12 ILE A 46 -4.742 -2.184 6.650 1.00 0.00 H new ATOM 0 HG13 ILE A 46 -4.410 -2.258 4.932 1.00 0.00 H new ATOM 0 HG21 ILE A 46 -6.933 -1.364 7.486 1.00 0.00 H new ATOM 0 HG22 ILE A 46 -8.280 -1.700 6.372 1.00 0.00 H new ATOM 0 HG23 ILE A 46 -7.111 -2.982 6.767 1.00 0.00 H new ATOM 0 HD11 ILE A 46 -3.112 -0.441 5.997 1.00 0.00 H new ATOM 0 HD12 ILE A 46 -4.282 0.229 4.835 1.00 0.00 H new ATOM 0 HD13 ILE A 46 -4.619 0.304 6.581 1.00 0.00 H new