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 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+ -157:sc= 1.15 (180deg=0.696) USER MOD Single : A 26 HIS : no HE2:sc= -5.66! C(o=-5.7!,f=-12!) USER MOD Single : A 33 GLN : amide:sc= -0.0276 X(o=-0.028,f=-0.4) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 THR OG1 : rot 180:sc= 0.225 USER MOD Single : A 41 CYS SG : rot 42:sc= 0.338 USER MOD Single : A 45 THR OG1 : rot -130:sc= -1.47! USER MOD ----------------------------------------------------------------- ATOM 125 N LEU A 13 4.325 4.327 -5.913 1.00 0.00 N ATOM 126 CA LEU A 13 3.713 3.042 -5.616 1.00 0.00 C ATOM 127 C LEU A 13 4.551 2.315 -4.562 1.00 0.00 C ATOM 128 O LEU A 13 4.008 1.745 -3.617 1.00 0.00 O ATOM 129 CB LEU A 13 3.506 2.238 -6.900 1.00 0.00 C ATOM 130 CG LEU A 13 2.314 2.649 -7.766 1.00 0.00 C ATOM 131 CD1 LEU A 13 1.012 2.055 -7.224 1.00 0.00 C ATOM 132 CD2 LEU A 13 2.235 4.171 -7.902 1.00 0.00 C ATOM 0 HA LEU A 13 2.719 3.182 -5.192 1.00 0.00 H new ATOM 0 HB2 LEU A 13 4.411 2.315 -7.503 1.00 0.00 H new ATOM 0 HB3 LEU A 13 3.390 1.188 -6.632 1.00 0.00 H new ATOM 0 HG LEU A 13 2.462 2.242 -8.766 1.00 0.00 H new ATOM 0 HD11 LEU A 13 0.180 2.363 -7.858 1.00 0.00 H new ATOM 0 HD12 LEU A 13 1.082 0.967 -7.220 1.00 0.00 H new ATOM 0 HD13 LEU A 13 0.845 2.412 -6.208 1.00 0.00 H new ATOM 0 HD21 LEU A 13 1.379 4.437 -8.522 1.00 0.00 H new ATOM 0 HD22 LEU A 13 2.121 4.619 -6.915 1.00 0.00 H new ATOM 0 HD23 LEU A 13 3.149 4.543 -8.366 1.00 0.00 H new ATOM 143 N ALA A 14 5.860 2.359 -4.761 1.00 0.00 N ATOM 144 CA ALA A 14 6.779 1.711 -3.840 1.00 0.00 C ATOM 145 C ALA A 14 6.500 2.203 -2.417 1.00 0.00 C ATOM 146 O ALA A 14 6.223 1.405 -1.524 1.00 0.00 O ATOM 147 CB ALA A 14 8.219 1.983 -4.278 1.00 0.00 C ATOM 0 H ALA A 14 6.306 2.833 -5.546 1.00 0.00 H new ATOM 0 HA ALA A 14 6.634 0.631 -3.851 1.00 0.00 H new ATOM 0 HB1 ALA A 14 8.908 1.497 -3.587 1.00 0.00 H new ATOM 0 HB2 ALA A 14 8.374 1.589 -5.282 1.00 0.00 H new ATOM 0 HB3 ALA A 14 8.403 3.057 -4.277 1.00 0.00 H new ATOM 153 N THR A 15 6.582 3.516 -2.253 1.00 0.00 N ATOM 154 CA THR A 15 6.342 4.124 -0.955 1.00 0.00 C ATOM 155 C THR A 15 5.055 3.572 -0.338 1.00 0.00 C ATOM 156 O THR A 15 4.984 3.358 0.872 1.00 0.00 O ATOM 157 CB THR A 15 6.325 5.642 -1.141 1.00 0.00 C ATOM 158 OG1 THR A 15 7.696 5.986 -1.317 1.00 0.00 O ATOM 159 CG2 THR A 15 5.916 6.383 0.134 1.00 0.00 C ATOM 0 H THR A 15 6.811 4.175 -2.997 1.00 0.00 H new ATOM 0 HA THR A 15 7.135 3.878 -0.249 1.00 0.00 H new ATOM 0 HB THR A 15 5.639 5.901 -1.948 1.00 0.00 H new ATOM 0 HG1 THR A 15 7.776 6.954 -1.446 1.00 0.00 H new ATOM 0 HG21 THR A 15 5.920 7.457 -0.052 1.00 0.00 H new ATOM 0 HG22 THR A 15 4.915 6.070 0.432 1.00 0.00 H new ATOM 0 HG23 THR A 15 6.621 6.150 0.932 1.00 0.00 H new ATOM 167 N LEU A 16 4.070 3.357 -1.196 1.00 0.00 N ATOM 168 CA LEU A 16 2.789 2.835 -0.750 1.00 0.00 C ATOM 169 C LEU A 16 2.934 1.346 -0.430 1.00 0.00 C ATOM 170 O LEU A 16 2.783 0.937 0.720 1.00 0.00 O ATOM 171 CB LEU A 16 1.698 3.139 -1.780 1.00 0.00 C ATOM 172 CG LEU A 16 1.346 4.616 -1.968 1.00 0.00 C ATOM 173 CD1 LEU A 16 0.179 4.782 -2.942 1.00 0.00 C ATOM 174 CD2 LEU A 16 1.071 5.290 -0.622 1.00 0.00 C ATOM 0 H LEU A 16 4.132 3.535 -2.198 1.00 0.00 H new ATOM 0 HA LEU A 16 2.475 3.330 0.169 1.00 0.00 H new ATOM 0 HB2 LEU A 16 2.012 2.735 -2.743 1.00 0.00 H new ATOM 0 HB3 LEU A 16 0.793 2.604 -1.490 1.00 0.00 H new ATOM 0 HG LEU A 16 2.207 5.119 -2.409 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -0.051 5.841 -3.058 1.00 0.00 H new ATOM 0 HD12 LEU A 16 0.451 4.362 -3.910 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -0.696 4.261 -2.553 1.00 0.00 H new ATOM 0 HD21 LEU A 16 0.823 6.339 -0.784 1.00 0.00 H new ATOM 0 HD22 LEU A 16 0.236 4.792 -0.130 1.00 0.00 H new ATOM 0 HD23 LEU A 16 1.958 5.220 0.008 1.00 0.00 H new ATOM 185 N ALA A 17 3.225 0.576 -1.468 1.00 0.00 N ATOM 186 CA ALA A 17 3.393 -0.859 -1.312 1.00 0.00 C ATOM 187 C ALA A 17 4.150 -1.142 -0.013 1.00 0.00 C ATOM 188 O ALA A 17 3.952 -2.181 0.613 1.00 0.00 O ATOM 189 CB ALA A 17 4.108 -1.428 -2.540 1.00 0.00 C ATOM 0 H ALA A 17 3.349 0.919 -2.421 1.00 0.00 H new ATOM 0 HA ALA A 17 2.424 -1.352 -1.243 1.00 0.00 H new ATOM 0 HB1 ALA A 17 4.233 -2.504 -2.422 1.00 0.00 H new ATOM 0 HB2 ALA A 17 3.514 -1.228 -3.432 1.00 0.00 H new ATOM 0 HB3 ALA A 17 5.086 -0.958 -2.642 1.00 0.00 H new ATOM 195 N GLN A 18 5.004 -0.197 0.354 1.00 0.00 N ATOM 196 CA GLN A 18 5.793 -0.330 1.566 1.00 0.00 C ATOM 197 C GLN A 18 4.877 -0.395 2.791 1.00 0.00 C ATOM 198 O GLN A 18 4.885 -1.382 3.525 1.00 0.00 O ATOM 199 CB GLN A 18 6.800 0.814 1.694 1.00 0.00 C ATOM 200 CG GLN A 18 7.814 0.783 0.549 1.00 0.00 C ATOM 201 CD GLN A 18 9.189 0.329 1.046 1.00 0.00 C ATOM 202 OE1 GLN A 18 9.466 -0.849 1.193 1.00 0.00 O ATOM 203 NE2 GLN A 18 10.030 1.328 1.295 1.00 0.00 N ATOM 0 H GLN A 18 5.166 0.664 -0.168 1.00 0.00 H new ATOM 0 HA GLN A 18 6.357 -1.261 1.508 1.00 0.00 H new ATOM 0 HB2 GLN A 18 6.274 1.768 1.692 1.00 0.00 H new ATOM 0 HB3 GLN A 18 7.321 0.739 2.648 1.00 0.00 H new ATOM 0 HG2 GLN A 18 7.465 0.108 -0.233 1.00 0.00 H new ATOM 0 HG3 GLN A 18 7.894 1.774 0.102 1.00 0.00 H new ATOM 0 HE21 GLN A 18 9.733 2.293 1.150 1.00 0.00 H new ATOM 0 HE22 GLN A 18 10.972 1.130 1.631 1.00 0.00 H new ATOM 210 N ARG A 19 4.111 0.670 2.973 1.00 0.00 N ATOM 211 CA ARG A 19 3.192 0.747 4.096 1.00 0.00 C ATOM 212 C ARG A 19 2.233 -0.445 4.080 1.00 0.00 C ATOM 213 O ARG A 19 2.299 -1.312 4.950 1.00 0.00 O ATOM 214 CB ARG A 19 2.382 2.045 4.056 1.00 0.00 C ATOM 215 CG ARG A 19 3.095 3.159 4.825 1.00 0.00 C ATOM 216 CD ARG A 19 2.485 3.342 6.216 1.00 0.00 C ATOM 217 NE ARG A 19 1.132 3.931 6.103 1.00 0.00 N ATOM 218 CZ ARG A 19 0.526 4.616 7.083 1.00 0.00 C ATOM 219 NH1 ARG A 19 1.148 4.799 8.256 1.00 0.00 N ATOM 220 NH2 ARG A 19 -0.702 5.115 6.891 1.00 0.00 N ATOM 0 H ARG A 19 4.108 1.487 2.362 1.00 0.00 H new ATOM 0 HA ARG A 19 3.784 0.729 5.011 1.00 0.00 H new ATOM 0 HB2 ARG A 19 2.231 2.352 3.021 1.00 0.00 H new ATOM 0 HB3 ARG A 19 1.395 1.875 4.486 1.00 0.00 H new ATOM 0 HG2 ARG A 19 4.155 2.921 4.917 1.00 0.00 H new ATOM 0 HG3 ARG A 19 3.025 4.093 4.268 1.00 0.00 H new ATOM 0 HD2 ARG A 19 2.430 2.381 6.727 1.00 0.00 H new ATOM 0 HD3 ARG A 19 3.123 3.988 6.819 1.00 0.00 H new ATOM 0 HE ARG A 19 0.629 3.808 5.224 1.00 0.00 H new ATOM 0 HH11 ARG A 19 2.082 4.417 8.403 1.00 0.00 H new ATOM 0 HH12 ARG A 19 0.687 5.320 9.002 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -1.176 4.974 5.999 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -1.163 5.636 7.637 1.00 0.00 H new ATOM 231 N VAL A 20 1.364 -0.452 3.079 1.00 0.00 N ATOM 232 CA VAL A 20 0.393 -1.523 2.938 1.00 0.00 C ATOM 233 C VAL A 20 1.060 -2.858 3.277 1.00 0.00 C ATOM 234 O VAL A 20 0.473 -3.692 3.964 1.00 0.00 O ATOM 235 CB VAL A 20 -0.214 -1.498 1.534 1.00 0.00 C ATOM 236 CG1 VAL A 20 -1.466 -0.619 1.494 1.00 0.00 C ATOM 237 CG2 VAL A 20 0.814 -1.035 0.500 1.00 0.00 C ATOM 0 H VAL A 20 1.313 0.268 2.358 1.00 0.00 H new ATOM 0 HA VAL A 20 -0.432 -1.385 3.637 1.00 0.00 H new ATOM 0 HB VAL A 20 -0.510 -2.515 1.279 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -1.878 -0.618 0.485 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -2.208 -1.012 2.189 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -1.205 0.400 1.780 1.00 0.00 H new ATOM 0 HG21 VAL A 20 0.356 -1.026 -0.489 1.00 0.00 H new ATOM 0 HG22 VAL A 20 1.155 -0.031 0.751 1.00 0.00 H new ATOM 0 HG23 VAL A 20 1.664 -1.718 0.501 1.00 0.00 H new ATOM 247 N LYS A 21 2.278 -3.018 2.778 1.00 0.00 N ATOM 248 CA LYS A 21 3.031 -4.237 3.020 1.00 0.00 C ATOM 249 C LYS A 21 3.425 -4.304 4.496 1.00 0.00 C ATOM 250 O LYS A 21 3.224 -5.326 5.150 1.00 0.00 O ATOM 251 CB LYS A 21 4.220 -4.331 2.061 1.00 0.00 C ATOM 252 CG LYS A 21 5.043 -5.591 2.331 1.00 0.00 C ATOM 253 CD LYS A 21 4.587 -6.746 1.438 1.00 0.00 C ATOM 254 CE LYS A 21 5.674 -7.818 1.330 1.00 0.00 C ATOM 255 NZ LYS A 21 5.336 -8.794 0.270 1.00 0.00 N ATOM 0 H LYS A 21 2.761 -2.324 2.208 1.00 0.00 H new ATOM 0 HA LYS A 21 2.415 -5.112 2.815 1.00 0.00 H new ATOM 0 HB2 LYS A 21 3.862 -4.340 1.032 1.00 0.00 H new ATOM 0 HB3 LYS A 21 4.851 -3.449 2.171 1.00 0.00 H new ATOM 0 HG2 LYS A 21 6.099 -5.385 2.154 1.00 0.00 H new ATOM 0 HG3 LYS A 21 4.945 -5.876 3.379 1.00 0.00 H new ATOM 0 HD2 LYS A 21 3.676 -7.186 1.844 1.00 0.00 H new ATOM 0 HD3 LYS A 21 4.344 -6.368 0.445 1.00 0.00 H new ATOM 0 HE2 LYS A 21 6.634 -7.350 1.109 1.00 0.00 H new ATOM 0 HE3 LYS A 21 5.782 -8.332 2.285 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 5.832 -9.690 0.452 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 4.309 -8.961 0.266 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 5.629 -8.418 -0.654 1.00 0.00 H new ATOM 265 N GLU A 22 3.978 -3.201 4.979 1.00 0.00 N ATOM 266 CA GLU A 22 4.402 -3.122 6.367 1.00 0.00 C ATOM 267 C GLU A 22 3.310 -3.669 7.287 1.00 0.00 C ATOM 268 O GLU A 22 3.606 -4.319 8.289 1.00 0.00 O ATOM 269 CB GLU A 22 4.771 -1.686 6.746 1.00 0.00 C ATOM 270 CG GLU A 22 6.203 -1.611 7.279 1.00 0.00 C ATOM 271 CD GLU A 22 6.277 -2.106 8.725 1.00 0.00 C ATOM 272 OE1 GLU A 22 6.416 -3.336 8.897 1.00 0.00 O ATOM 273 OE2 GLU A 22 6.193 -1.243 9.625 1.00 0.00 O ATOM 0 H GLU A 22 4.142 -2.355 4.434 1.00 0.00 H new ATOM 0 HA GLU A 22 5.294 -3.736 6.490 1.00 0.00 H new ATOM 0 HB2 GLU A 22 4.669 -1.038 5.875 1.00 0.00 H new ATOM 0 HB3 GLU A 22 4.078 -1.316 7.502 1.00 0.00 H new ATOM 0 HG2 GLU A 22 6.860 -2.212 6.651 1.00 0.00 H new ATOM 0 HG3 GLU A 22 6.562 -0.583 7.224 1.00 0.00 H new ATOM 278 N VAL A 23 2.070 -3.388 6.915 1.00 0.00 N ATOM 279 CA VAL A 23 0.932 -3.844 7.694 1.00 0.00 C ATOM 280 C VAL A 23 0.623 -5.298 7.334 1.00 0.00 C ATOM 281 O VAL A 23 0.328 -6.110 8.211 1.00 0.00 O ATOM 282 CB VAL A 23 -0.258 -2.907 7.479 1.00 0.00 C ATOM 283 CG1 VAL A 23 -1.515 -3.455 8.158 1.00 0.00 C ATOM 284 CG2 VAL A 23 0.059 -1.494 7.970 1.00 0.00 C ATOM 0 H VAL A 23 1.828 -2.849 6.083 1.00 0.00 H new ATOM 0 HA VAL A 23 1.161 -3.816 8.759 1.00 0.00 H new ATOM 0 HB VAL A 23 -0.452 -2.852 6.408 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -2.347 -2.771 7.990 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -1.758 -4.431 7.739 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -1.336 -3.554 9.229 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -0.804 -0.849 7.805 1.00 0.00 H new ATOM 0 HG22 VAL A 23 0.292 -1.522 9.034 1.00 0.00 H new ATOM 0 HG23 VAL A 23 0.915 -1.102 7.421 1.00 0.00 H new ATOM 294 N LEU A 24 0.699 -5.583 6.043 1.00 0.00 N ATOM 295 CA LEU A 24 0.431 -6.926 5.556 1.00 0.00 C ATOM 296 C LEU A 24 1.587 -7.380 4.663 1.00 0.00 C ATOM 297 O LEU A 24 1.567 -7.155 3.453 1.00 0.00 O ATOM 298 CB LEU A 24 -0.936 -6.983 4.870 1.00 0.00 C ATOM 299 CG LEU A 24 -2.121 -6.472 5.691 1.00 0.00 C ATOM 300 CD1 LEU A 24 -2.877 -5.376 4.938 1.00 0.00 C ATOM 301 CD2 LEU A 24 -3.040 -7.623 6.104 1.00 0.00 C ATOM 0 H LEU A 24 0.942 -4.907 5.319 1.00 0.00 H new ATOM 0 HA LEU A 24 0.375 -7.629 6.387 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -0.882 -6.404 3.948 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -1.135 -8.016 4.586 1.00 0.00 H new ATOM 0 HG LEU A 24 -1.734 -6.025 6.607 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -3.715 -5.030 5.544 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -2.205 -4.542 4.738 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -3.251 -5.774 3.995 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -3.874 -7.232 6.686 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -3.422 -8.121 5.213 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -2.480 -8.337 6.707 1.00 0.00 H new ATOM 312 N PRO A 25 2.592 -8.030 5.310 1.00 0.00 N ATOM 313 CA PRO A 25 3.754 -8.518 4.587 1.00 0.00 C ATOM 314 C PRO A 25 3.412 -9.775 3.785 1.00 0.00 C ATOM 315 O PRO A 25 3.953 -9.990 2.701 1.00 0.00 O ATOM 316 CB PRO A 25 4.807 -8.763 5.655 1.00 0.00 C ATOM 317 CG PRO A 25 4.052 -8.848 6.972 1.00 0.00 C ATOM 318 CD PRO A 25 2.648 -8.314 6.741 1.00 0.00 C ATOM 0 HA PRO A 25 4.117 -7.807 3.844 1.00 0.00 H new ATOM 0 HB2 PRO A 25 5.355 -9.684 5.459 1.00 0.00 H new ATOM 0 HB3 PRO A 25 5.538 -7.955 5.675 1.00 0.00 H new ATOM 0 HG2 PRO A 25 4.015 -9.879 7.325 1.00 0.00 H new ATOM 0 HG3 PRO A 25 4.560 -8.266 7.741 1.00 0.00 H new ATOM 0 HD2 PRO A 25 1.893 -9.046 7.030 1.00 0.00 H new ATOM 0 HD3 PRO A 25 2.464 -7.416 7.331 1.00 0.00 H new ATOM 323 N HIS A 26 2.517 -10.572 4.347 1.00 0.00 N ATOM 324 CA HIS A 26 2.097 -11.803 3.698 1.00 0.00 C ATOM 325 C HIS A 26 1.761 -11.520 2.232 1.00 0.00 C ATOM 326 O HIS A 26 2.372 -12.091 1.331 1.00 0.00 O ATOM 327 CB HIS A 26 0.937 -12.449 4.458 1.00 0.00 C ATOM 328 CG HIS A 26 -0.008 -11.458 5.096 1.00 0.00 C ATOM 329 ND1 HIS A 26 0.175 -10.968 6.378 1.00 0.00 N ATOM 330 CD2 HIS A 26 -1.143 -10.873 4.617 1.00 0.00 C ATOM 331 CE1 HIS A 26 -0.812 -10.125 6.647 1.00 0.00 C ATOM 332 NE2 HIS A 26 -1.627 -10.069 5.555 1.00 0.00 N ATOM 0 H HIS A 26 2.070 -10.390 5.246 1.00 0.00 H new ATOM 0 HA HIS A 26 2.913 -12.525 3.715 1.00 0.00 H new ATOM 0 HB2 HIS A 26 0.374 -13.082 3.772 1.00 0.00 H new ATOM 0 HB3 HIS A 26 1.342 -13.100 5.233 1.00 0.00 H new ATOM 0 HD1 HIS A 26 0.939 -11.214 7.008 1.00 0.00 H new ATOM 0 HD2 HIS A 26 -1.574 -11.036 3.640 1.00 0.00 H new ATOM 0 HE1 HIS A 26 -0.947 -9.579 7.569 1.00 0.00 H new ATOM 339 N VAL A 27 0.791 -10.638 2.040 1.00 0.00 N ATOM 340 CA VAL A 27 0.367 -10.273 0.699 1.00 0.00 C ATOM 341 C VAL A 27 1.594 -9.906 -0.137 1.00 0.00 C ATOM 342 O VAL A 27 2.538 -9.303 0.372 1.00 0.00 O ATOM 343 CB VAL A 27 -0.669 -9.150 0.766 1.00 0.00 C ATOM 344 CG1 VAL A 27 -0.193 -8.018 1.679 1.00 0.00 C ATOM 345 CG2 VAL A 27 -0.998 -8.622 -0.632 1.00 0.00 C ATOM 0 H VAL A 27 0.287 -10.166 2.790 1.00 0.00 H new ATOM 0 HA VAL A 27 -0.119 -11.117 0.209 1.00 0.00 H new ATOM 0 HB VAL A 27 -1.583 -9.564 1.192 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -0.948 -7.233 1.709 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -0.032 -8.405 2.685 1.00 0.00 H new ATOM 0 HG13 VAL A 27 0.741 -7.609 1.294 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -1.737 -7.824 -0.555 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -0.092 -8.233 -1.097 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -1.400 -9.431 -1.241 1.00 0.00 H new ATOM 355 N PRO A 28 1.541 -10.295 -1.439 1.00 0.00 N ATOM 356 CA PRO A 28 2.636 -10.013 -2.351 1.00 0.00 C ATOM 357 C PRO A 28 2.647 -8.538 -2.756 1.00 0.00 C ATOM 358 O PRO A 28 1.642 -7.844 -2.610 1.00 0.00 O ATOM 359 CB PRO A 28 2.421 -10.951 -3.527 1.00 0.00 C ATOM 360 CG PRO A 28 0.967 -11.390 -3.450 1.00 0.00 C ATOM 361 CD PRO A 28 0.438 -11.011 -2.075 1.00 0.00 C ATOM 0 HA PRO A 28 3.613 -10.181 -1.899 1.00 0.00 H new ATOM 0 HB2 PRO A 28 2.627 -10.447 -4.471 1.00 0.00 H new ATOM 0 HB3 PRO A 28 3.091 -11.809 -3.470 1.00 0.00 H new ATOM 0 HG2 PRO A 28 0.380 -10.907 -4.231 1.00 0.00 H new ATOM 0 HG3 PRO A 28 0.884 -12.465 -3.608 1.00 0.00 H new ATOM 0 HD2 PRO A 28 -0.450 -10.384 -2.151 1.00 0.00 H new ATOM 0 HD3 PRO A 28 0.156 -11.894 -1.502 1.00 0.00 H new ATOM 366 N LEU A 29 3.793 -8.103 -3.258 1.00 0.00 N ATOM 367 CA LEU A 29 3.947 -6.723 -3.686 1.00 0.00 C ATOM 368 C LEU A 29 3.307 -6.547 -5.064 1.00 0.00 C ATOM 369 O LEU A 29 2.695 -5.516 -5.341 1.00 0.00 O ATOM 370 CB LEU A 29 5.419 -6.307 -3.633 1.00 0.00 C ATOM 371 CG LEU A 29 5.940 -5.857 -2.267 1.00 0.00 C ATOM 372 CD1 LEU A 29 7.448 -6.086 -2.152 1.00 0.00 C ATOM 373 CD2 LEU A 29 5.558 -4.402 -1.986 1.00 0.00 C ATOM 0 H LEU A 29 4.624 -8.682 -3.378 1.00 0.00 H new ATOM 0 HA LEU A 29 3.425 -6.052 -3.004 1.00 0.00 H new ATOM 0 HB2 LEU A 29 6.026 -7.147 -3.973 1.00 0.00 H new ATOM 0 HB3 LEU A 29 5.572 -5.495 -4.344 1.00 0.00 H new ATOM 0 HG LEU A 29 5.462 -6.469 -1.502 1.00 0.00 H new ATOM 0 HD11 LEU A 29 7.792 -5.757 -1.171 1.00 0.00 H new ATOM 0 HD12 LEU A 29 7.665 -7.147 -2.276 1.00 0.00 H new ATOM 0 HD13 LEU A 29 7.963 -5.517 -2.926 1.00 0.00 H new ATOM 0 HD21 LEU A 29 5.941 -4.108 -1.009 1.00 0.00 H new ATOM 0 HD22 LEU A 29 5.988 -3.758 -2.753 1.00 0.00 H new ATOM 0 HD23 LEU A 29 4.473 -4.302 -1.996 1.00 0.00 H new ATOM 384 N GLY A 30 3.470 -7.568 -5.892 1.00 0.00 N ATOM 385 CA GLY A 30 2.916 -7.538 -7.235 1.00 0.00 C ATOM 386 C GLY A 30 1.422 -7.213 -7.205 1.00 0.00 C ATOM 387 O GLY A 30 0.954 -6.355 -7.951 1.00 0.00 O ATOM 0 H GLY A 30 3.978 -8.421 -5.659 1.00 0.00 H new ATOM 0 HA2 GLY A 30 3.442 -6.793 -7.832 1.00 0.00 H new ATOM 0 HA3 GLY A 30 3.072 -8.502 -7.718 1.00 0.00 H new ATOM 391 N VAL A 31 0.713 -7.918 -6.334 1.00 0.00 N ATOM 392 CA VAL A 31 -0.719 -7.715 -6.196 1.00 0.00 C ATOM 393 C VAL A 31 -0.978 -6.346 -5.564 1.00 0.00 C ATOM 394 O VAL A 31 -1.814 -5.583 -6.047 1.00 0.00 O ATOM 395 CB VAL A 31 -1.337 -8.867 -5.401 1.00 0.00 C ATOM 396 CG1 VAL A 31 -1.235 -8.610 -3.896 1.00 0.00 C ATOM 397 CG2 VAL A 31 -2.788 -9.106 -5.820 1.00 0.00 C ATOM 0 H VAL A 31 1.104 -8.630 -5.717 1.00 0.00 H new ATOM 0 HA VAL A 31 -1.200 -7.718 -7.174 1.00 0.00 H new ATOM 0 HB VAL A 31 -0.771 -9.771 -5.626 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -1.681 -9.443 -3.354 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -0.187 -8.513 -3.614 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -1.764 -7.690 -3.647 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -3.203 -9.930 -5.240 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -3.372 -8.204 -5.639 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -2.824 -9.355 -6.881 1.00 0.00 H new ATOM 407 N ILE A 32 -0.244 -6.076 -4.495 1.00 0.00 N ATOM 408 CA ILE A 32 -0.384 -4.812 -3.791 1.00 0.00 C ATOM 409 C ILE A 32 -0.317 -3.663 -4.799 1.00 0.00 C ATOM 410 O ILE A 32 -1.251 -2.870 -4.905 1.00 0.00 O ATOM 411 CB ILE A 32 0.649 -4.706 -2.669 1.00 0.00 C ATOM 412 CG1 ILE A 32 0.261 -5.588 -1.481 1.00 0.00 C ATOM 413 CG2 ILE A 32 0.863 -3.249 -2.254 1.00 0.00 C ATOM 414 CD1 ILE A 32 1.496 -5.996 -0.674 1.00 0.00 C ATOM 0 H ILE A 32 0.450 -6.710 -4.099 1.00 0.00 H new ATOM 0 HA ILE A 32 -1.357 -4.753 -3.303 1.00 0.00 H new ATOM 0 HB ILE A 32 1.602 -5.076 -3.048 1.00 0.00 H new ATOM 0 HG12 ILE A 32 -0.437 -5.052 -0.838 1.00 0.00 H new ATOM 0 HG13 ILE A 32 -0.255 -6.479 -1.838 1.00 0.00 H new ATOM 0 HG21 ILE A 32 1.603 -3.203 -1.455 1.00 0.00 H new ATOM 0 HG22 ILE A 32 1.218 -2.675 -3.110 1.00 0.00 H new ATOM 0 HG23 ILE A 32 -0.079 -2.829 -1.901 1.00 0.00 H new ATOM 0 HD11 ILE A 32 1.192 -6.622 0.165 1.00 0.00 H new ATOM 0 HD12 ILE A 32 2.181 -6.553 -1.313 1.00 0.00 H new ATOM 0 HD13 ILE A 32 1.996 -5.103 -0.298 1.00 0.00 H new ATOM 425 N GLN A 33 0.798 -3.608 -5.514 1.00 0.00 N ATOM 426 CA GLN A 33 0.999 -2.569 -6.509 1.00 0.00 C ATOM 427 C GLN A 33 -0.272 -2.374 -7.338 1.00 0.00 C ATOM 428 O GLN A 33 -0.665 -1.244 -7.623 1.00 0.00 O ATOM 429 CB GLN A 33 2.194 -2.895 -7.407 1.00 0.00 C ATOM 430 CG GLN A 33 3.511 -2.511 -6.728 1.00 0.00 C ATOM 431 CD GLN A 33 4.621 -2.305 -7.761 1.00 0.00 C ATOM 432 OE1 GLN A 33 4.455 -1.626 -8.760 1.00 0.00 O ATOM 433 NE2 GLN A 33 5.758 -2.926 -7.464 1.00 0.00 N ATOM 0 H GLN A 33 1.571 -4.267 -5.423 1.00 0.00 H new ATOM 0 HA GLN A 33 1.218 -1.635 -5.991 1.00 0.00 H new ATOM 0 HB2 GLN A 33 2.198 -3.960 -7.641 1.00 0.00 H new ATOM 0 HB3 GLN A 33 2.099 -2.361 -8.353 1.00 0.00 H new ATOM 0 HG2 GLN A 33 3.373 -1.597 -6.150 1.00 0.00 H new ATOM 0 HG3 GLN A 33 3.803 -3.292 -6.026 1.00 0.00 H new ATOM 0 HE21 GLN A 33 5.829 -3.479 -6.610 1.00 0.00 H new ATOM 0 HE22 GLN A 33 6.560 -2.849 -8.090 1.00 0.00 H new ATOM 440 N ARG A 34 -0.881 -3.493 -7.700 1.00 0.00 N ATOM 441 CA ARG A 34 -2.101 -3.460 -8.491 1.00 0.00 C ATOM 442 C ARG A 34 -3.284 -3.030 -7.622 1.00 0.00 C ATOM 443 O ARG A 34 -4.018 -2.110 -7.978 1.00 0.00 O ATOM 444 CB ARG A 34 -2.398 -4.831 -9.102 1.00 0.00 C ATOM 445 CG ARG A 34 -3.303 -4.699 -10.328 1.00 0.00 C ATOM 446 CD ARG A 34 -2.605 -5.222 -11.586 1.00 0.00 C ATOM 447 NE ARG A 34 -3.377 -4.842 -12.789 1.00 0.00 N ATOM 448 CZ ARG A 34 -2.877 -4.838 -14.032 1.00 0.00 C ATOM 449 NH1 ARG A 34 -1.601 -5.192 -14.243 1.00 0.00 N ATOM 450 NH2 ARG A 34 -3.652 -4.478 -15.065 1.00 0.00 N ATOM 0 H ARG A 34 -0.553 -4.429 -7.461 1.00 0.00 H new ATOM 0 HA ARG A 34 -1.956 -2.740 -9.296 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -1.464 -5.317 -9.385 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -2.877 -5.469 -8.359 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -4.227 -5.254 -10.164 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -3.579 -3.654 -10.469 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -1.596 -4.814 -11.648 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -2.508 -6.306 -11.534 1.00 0.00 H new ATOM 0 HE ARG A 34 -4.351 -4.566 -12.665 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -1.011 -5.464 -13.457 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -1.221 -5.189 -15.189 1.00 0.00 H new ATOM 0 HH21 ARG A 34 -4.622 -4.207 -14.905 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -3.271 -4.475 -16.011 1.00 0.00 H new ATOM 461 N ASP A 35 -3.433 -3.716 -6.499 1.00 0.00 N ATOM 462 CA ASP A 35 -4.515 -3.416 -5.576 1.00 0.00 C ATOM 463 C ASP A 35 -4.548 -1.911 -5.309 1.00 0.00 C ATOM 464 O ASP A 35 -5.622 -1.320 -5.193 1.00 0.00 O ATOM 465 CB ASP A 35 -4.313 -4.130 -4.238 1.00 0.00 C ATOM 466 CG ASP A 35 -4.835 -5.567 -4.185 1.00 0.00 C ATOM 467 OD1 ASP A 35 -6.048 -5.739 -4.432 1.00 0.00 O ATOM 468 OD2 ASP A 35 -4.009 -6.461 -3.900 1.00 0.00 O ATOM 0 H ASP A 35 -2.822 -4.479 -6.207 1.00 0.00 H new ATOM 0 HA ASP A 35 -5.447 -3.755 -6.028 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -3.248 -4.138 -4.005 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -4.806 -3.552 -3.457 1.00 0.00 H new ATOM 472 N LEU A 36 -3.360 -1.331 -5.218 1.00 0.00 N ATOM 473 CA LEU A 36 -3.240 0.095 -4.966 1.00 0.00 C ATOM 474 C LEU A 36 -3.856 0.869 -6.134 1.00 0.00 C ATOM 475 O LEU A 36 -4.607 1.820 -5.925 1.00 0.00 O ATOM 476 CB LEU A 36 -1.784 0.468 -4.682 1.00 0.00 C ATOM 477 CG LEU A 36 -1.196 -0.072 -3.377 1.00 0.00 C ATOM 478 CD1 LEU A 36 0.332 0.006 -3.390 1.00 0.00 C ATOM 479 CD2 LEU A 36 -1.796 0.646 -2.166 1.00 0.00 C ATOM 0 H LEU A 36 -2.472 -1.823 -5.314 1.00 0.00 H new ATOM 0 HA LEU A 36 -3.797 0.371 -4.071 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -1.170 0.111 -5.509 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -1.704 1.555 -4.671 1.00 0.00 H new ATOM 0 HG LEU A 36 -1.464 -1.125 -3.292 1.00 0.00 H new ATOM 0 HD11 LEU A 36 0.724 -0.384 -2.451 1.00 0.00 H new ATOM 0 HD12 LEU A 36 0.720 -0.586 -4.219 1.00 0.00 H new ATOM 0 HD13 LEU A 36 0.642 1.044 -3.510 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -1.361 0.243 -1.252 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -1.580 1.712 -2.231 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -2.875 0.495 -2.151 1.00 0.00 H new ATOM 490 N ALA A 37 -3.516 0.431 -7.338 1.00 0.00 N ATOM 491 CA ALA A 37 -4.025 1.070 -8.538 1.00 0.00 C ATOM 492 C ALA A 37 -5.552 0.965 -8.558 1.00 0.00 C ATOM 493 O ALA A 37 -6.233 1.857 -9.061 1.00 0.00 O ATOM 494 CB ALA A 37 -3.381 0.432 -9.770 1.00 0.00 C ATOM 0 H ALA A 37 -2.894 -0.359 -7.507 1.00 0.00 H new ATOM 0 HA ALA A 37 -3.767 2.129 -8.547 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -3.764 0.912 -10.671 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -2.300 0.559 -9.722 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -3.620 -0.631 -9.796 1.00 0.00 H new ATOM 500 N LYS A 38 -6.044 -0.133 -8.004 1.00 0.00 N ATOM 501 CA LYS A 38 -7.478 -0.367 -7.952 1.00 0.00 C ATOM 502 C LYS A 38 -8.145 0.756 -7.156 1.00 0.00 C ATOM 503 O LYS A 38 -9.338 1.008 -7.311 1.00 0.00 O ATOM 504 CB LYS A 38 -7.773 -1.766 -7.406 1.00 0.00 C ATOM 505 CG LYS A 38 -7.141 -2.844 -8.290 1.00 0.00 C ATOM 506 CD LYS A 38 -8.207 -3.573 -9.110 1.00 0.00 C ATOM 507 CE LYS A 38 -8.518 -2.817 -10.404 1.00 0.00 C ATOM 508 NZ LYS A 38 -7.931 -3.519 -11.568 1.00 0.00 N ATOM 0 H LYS A 38 -5.476 -0.871 -7.587 1.00 0.00 H new ATOM 0 HA LYS A 38 -7.904 -0.344 -8.955 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -7.388 -1.852 -6.390 1.00 0.00 H new ATOM 0 HB3 LYS A 38 -8.851 -1.920 -7.353 1.00 0.00 H new ATOM 0 HG2 LYS A 38 -6.410 -2.389 -8.959 1.00 0.00 H new ATOM 0 HG3 LYS A 38 -6.602 -3.559 -7.669 1.00 0.00 H new ATOM 0 HD2 LYS A 38 -7.863 -4.580 -9.347 1.00 0.00 H new ATOM 0 HD3 LYS A 38 -9.117 -3.678 -8.519 1.00 0.00 H new ATOM 0 HE2 LYS A 38 -9.597 -2.730 -10.531 1.00 0.00 H new ATOM 0 HE3 LYS A 38 -8.121 -1.804 -10.345 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 -8.151 -2.993 -12.438 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 -6.899 -3.580 -11.452 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 -8.330 -4.477 -11.633 1.00 0.00 H new ATOM 518 N THR A 39 -7.344 1.402 -6.320 1.00 0.00 N ATOM 519 CA THR A 39 -7.841 2.493 -5.499 1.00 0.00 C ATOM 520 C THR A 39 -6.813 3.625 -5.436 1.00 0.00 C ATOM 521 O THR A 39 -6.826 4.526 -6.273 1.00 0.00 O ATOM 522 CB THR A 39 -8.204 1.924 -4.126 1.00 0.00 C ATOM 523 OG1 THR A 39 -7.094 1.096 -3.790 1.00 0.00 O ATOM 524 CG2 THR A 39 -9.387 0.956 -4.188 1.00 0.00 C ATOM 0 H THR A 39 -6.354 1.190 -6.194 1.00 0.00 H new ATOM 0 HA THR A 39 -8.739 2.936 -5.931 1.00 0.00 H new ATOM 0 HB THR A 39 -8.440 2.741 -3.444 1.00 0.00 H new ATOM 0 HG1 THR A 39 -7.245 0.687 -2.912 1.00 0.00 H new ATOM 0 HG21 THR A 39 -9.603 0.581 -3.188 1.00 0.00 H new ATOM 0 HG22 THR A 39 -10.262 1.476 -4.578 1.00 0.00 H new ATOM 0 HG23 THR A 39 -9.139 0.120 -4.843 1.00 0.00 H new ATOM 532 N GLY A 40 -5.949 3.540 -4.436 1.00 0.00 N ATOM 533 CA GLY A 40 -4.916 4.546 -4.253 1.00 0.00 C ATOM 534 C GLY A 40 -4.932 5.094 -2.824 1.00 0.00 C ATOM 535 O GLY A 40 -4.795 6.298 -2.616 1.00 0.00 O ATOM 0 H GLY A 40 -5.942 2.791 -3.744 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -3.939 4.113 -4.470 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -5.067 5.361 -4.961 1.00 0.00 H new ATOM 539 N CYS A 41 -5.099 4.182 -1.877 1.00 0.00 N ATOM 540 CA CYS A 41 -5.134 4.559 -0.474 1.00 0.00 C ATOM 541 C CYS A 41 -4.732 3.341 0.360 1.00 0.00 C ATOM 542 O CYS A 41 -5.416 2.319 0.343 1.00 0.00 O ATOM 543 CB CYS A 41 -6.506 5.101 -0.069 1.00 0.00 C ATOM 544 SG CYS A 41 -6.493 6.931 -0.114 1.00 0.00 S ATOM 0 H CYS A 41 -5.211 3.184 -2.054 1.00 0.00 H new ATOM 0 HA CYS A 41 -4.428 5.370 -0.294 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -7.271 4.718 -0.744 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -6.762 4.755 0.933 1.00 0.00 H new ATOM 0 HG CYS A 41 -5.856 7.335 -1.173 1.00 0.00 H new ATOM 549 N VAL A 42 -3.624 3.490 1.071 1.00 0.00 N ATOM 550 CA VAL A 42 -3.124 2.415 1.911 1.00 0.00 C ATOM 551 C VAL A 42 -4.287 1.799 2.691 1.00 0.00 C ATOM 552 O VAL A 42 -4.494 0.587 2.648 1.00 0.00 O ATOM 553 CB VAL A 42 -2.005 2.935 2.816 1.00 0.00 C ATOM 554 CG1 VAL A 42 -0.749 3.258 2.005 1.00 0.00 C ATOM 555 CG2 VAL A 42 -2.470 4.154 3.616 1.00 0.00 C ATOM 0 H VAL A 42 -3.058 4.339 1.083 1.00 0.00 H new ATOM 0 HA VAL A 42 -2.688 1.624 1.300 1.00 0.00 H new ATOM 0 HB VAL A 42 -1.752 2.146 3.524 1.00 0.00 H new ATOM 0 HG11 VAL A 42 0.031 3.626 2.672 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -0.400 2.357 1.501 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -0.981 4.022 1.263 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -1.656 4.504 4.251 1.00 0.00 H new ATOM 0 HG22 VAL A 42 -2.763 4.949 2.930 1.00 0.00 H new ATOM 0 HG23 VAL A 42 -3.322 3.878 4.237 1.00 0.00 H new ATOM 565 N ASP A 43 -5.014 2.661 3.385 1.00 0.00 N ATOM 566 CA ASP A 43 -6.151 2.216 4.173 1.00 0.00 C ATOM 567 C ASP A 43 -7.063 1.351 3.303 1.00 0.00 C ATOM 568 O ASP A 43 -7.397 0.227 3.674 1.00 0.00 O ATOM 569 CB ASP A 43 -6.970 3.407 4.678 1.00 0.00 C ATOM 570 CG ASP A 43 -6.373 4.137 5.884 1.00 0.00 C ATOM 571 OD1 ASP A 43 -6.045 3.437 6.866 1.00 0.00 O ATOM 572 OD2 ASP A 43 -6.260 5.379 5.794 1.00 0.00 O ATOM 0 H ASP A 43 -4.838 3.665 3.418 1.00 0.00 H new ATOM 0 HA ASP A 43 -5.771 1.651 5.024 1.00 0.00 H new ATOM 0 HB2 ASP A 43 -7.087 4.120 3.862 1.00 0.00 H new ATOM 0 HB3 ASP A 43 -7.968 3.057 4.942 1.00 0.00 H new ATOM 576 N LEU A 44 -7.440 1.907 2.161 1.00 0.00 N ATOM 577 CA LEU A 44 -8.306 1.199 1.234 1.00 0.00 C ATOM 578 C LEU A 44 -7.754 -0.208 0.998 1.00 0.00 C ATOM 579 O LEU A 44 -8.428 -1.198 1.276 1.00 0.00 O ATOM 580 CB LEU A 44 -8.493 2.010 -0.051 1.00 0.00 C ATOM 581 CG LEU A 44 -9.826 2.746 -0.192 1.00 0.00 C ATOM 582 CD1 LEU A 44 -10.215 3.432 1.120 1.00 0.00 C ATOM 583 CD2 LEU A 44 -9.788 3.730 -1.363 1.00 0.00 C ATOM 0 H LEU A 44 -7.161 2.840 1.857 1.00 0.00 H new ATOM 0 HA LEU A 44 -9.303 1.083 1.659 1.00 0.00 H new ATOM 0 HB2 LEU A 44 -7.688 2.742 -0.115 1.00 0.00 H new ATOM 0 HB3 LEU A 44 -8.381 1.337 -0.901 1.00 0.00 H new ATOM 0 HG LEU A 44 -10.600 2.011 -0.414 1.00 0.00 H new ATOM 0 HD11 LEU A 44 -11.167 3.948 0.993 1.00 0.00 H new ATOM 0 HD12 LEU A 44 -10.310 2.684 1.907 1.00 0.00 H new ATOM 0 HD13 LEU A 44 -9.445 4.153 1.396 1.00 0.00 H new ATOM 0 HD21 LEU A 44 -10.748 4.240 -1.441 1.00 0.00 H new ATOM 0 HD22 LEU A 44 -9.000 4.464 -1.196 1.00 0.00 H new ATOM 0 HD23 LEU A 44 -9.589 3.188 -2.287 1.00 0.00 H new ATOM 594 N THR A 45 -6.532 -0.252 0.487 1.00 0.00 N ATOM 595 CA THR A 45 -5.881 -1.521 0.212 1.00 0.00 C ATOM 596 C THR A 45 -6.198 -2.533 1.315 1.00 0.00 C ATOM 597 O THR A 45 -6.753 -3.598 1.045 1.00 0.00 O ATOM 598 CB THR A 45 -4.384 -1.258 0.040 1.00 0.00 C ATOM 599 OG1 THR A 45 -4.240 -0.967 -1.348 1.00 0.00 O ATOM 600 CG2 THR A 45 -3.541 -2.517 0.247 1.00 0.00 C ATOM 0 H THR A 45 -5.976 0.571 0.256 1.00 0.00 H new ATOM 0 HA THR A 45 -6.255 -1.965 -0.710 1.00 0.00 H new ATOM 0 HB THR A 45 -4.067 -0.490 0.745 1.00 0.00 H new ATOM 0 HG1 THR A 45 -3.516 -1.511 -1.723 1.00 0.00 H new ATOM 0 HG21 THR A 45 -2.487 -2.275 0.114 1.00 0.00 H new ATOM 0 HG22 THR A 45 -3.701 -2.900 1.255 1.00 0.00 H new ATOM 0 HG23 THR A 45 -3.834 -3.275 -0.480 1.00 0.00 H new ATOM 608 N ILE A 46 -5.830 -2.166 2.533 1.00 0.00 N ATOM 609 CA ILE A 46 -6.068 -3.029 3.678 1.00 0.00 C ATOM 610 C ILE A 46 -7.450 -3.672 3.549 1.00 0.00 C ATOM 611 O ILE A 46 -7.564 -4.893 3.455 1.00 0.00 O ATOM 612 CB ILE A 46 -5.869 -2.256 4.983 1.00 0.00 C ATOM 613 CG1 ILE A 46 -4.383 -2.136 5.329 1.00 0.00 C ATOM 614 CG2 ILE A 46 -6.673 -2.884 6.121 1.00 0.00 C ATOM 615 CD1 ILE A 46 -3.969 -0.669 5.473 1.00 0.00 C ATOM 0 H ILE A 46 -5.369 -1.283 2.753 1.00 0.00 H new ATOM 0 HA ILE A 46 -5.340 -3.840 3.701 1.00 0.00 H new ATOM 0 HB ILE A 46 -6.249 -1.244 4.841 1.00 0.00 H new ATOM 0 HG12 ILE A 46 -4.178 -2.668 6.258 1.00 0.00 H new ATOM 0 HG13 ILE A 46 -3.785 -2.611 4.551 1.00 0.00 H new ATOM 0 HG21 ILE A 46 -6.513 -2.315 7.037 1.00 0.00 H new ATOM 0 HG22 ILE A 46 -7.733 -2.873 5.867 1.00 0.00 H new ATOM 0 HG23 ILE A 46 -6.347 -3.913 6.272 1.00 0.00 H new ATOM 0 HD11 ILE A 46 -2.909 -0.613 5.719 1.00 0.00 H new ATOM 0 HD12 ILE A 46 -4.152 -0.145 4.535 1.00 0.00 H new ATOM 0 HD13 ILE A 46 -4.551 -0.203 6.268 1.00 0.00 H new