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 162:sc= 0.5 USER MOD Set 1.2: A 45 THR OG1 : rot 140:sc= 0.0593 USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 GLN : amide:sc= -0.0101 X(o=-0.01,f=-0.08) USER MOD Single : A 21 LYS NZ :NH3+ -164:sc= 0.898 (180deg=0.616) USER MOD Single : A 26 HIS : no HE2:sc= -1.78 K(o=-1.8,f=-6.1!) USER MOD Single : A 33 GLN : amide:sc= 0 X(o=0,f=-0.12) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 CYS SG : rot 38:sc= 0.0601 USER MOD ----------------------------------------------------------------- ATOM 125 N LEU A 13 3.985 4.642 -5.723 1.00 0.00 N ATOM 126 CA LEU A 13 3.549 3.276 -5.489 1.00 0.00 C ATOM 127 C LEU A 13 4.551 2.575 -4.569 1.00 0.00 C ATOM 128 O LEU A 13 4.168 1.992 -3.557 1.00 0.00 O ATOM 129 CB LEU A 13 3.321 2.552 -6.816 1.00 0.00 C ATOM 130 CG LEU A 13 1.932 1.940 -7.017 1.00 0.00 C ATOM 131 CD1 LEU A 13 1.393 2.251 -8.415 1.00 0.00 C ATOM 132 CD2 LEU A 13 1.949 0.438 -6.729 1.00 0.00 C ATOM 0 HA LEU A 13 2.586 3.266 -4.978 1.00 0.00 H new ATOM 0 HB2 LEU A 13 3.507 3.255 -7.628 1.00 0.00 H new ATOM 0 HB3 LEU A 13 4.062 1.758 -6.906 1.00 0.00 H new ATOM 0 HG LEU A 13 1.249 2.397 -6.301 1.00 0.00 H new ATOM 0 HD11 LEU A 13 0.405 1.805 -8.532 1.00 0.00 H new ATOM 0 HD12 LEU A 13 1.321 3.331 -8.545 1.00 0.00 H new ATOM 0 HD13 LEU A 13 2.068 1.839 -9.165 1.00 0.00 H new ATOM 0 HD21 LEU A 13 0.950 0.027 -6.879 1.00 0.00 H new ATOM 0 HD22 LEU A 13 2.649 -0.054 -7.404 1.00 0.00 H new ATOM 0 HD23 LEU A 13 2.260 0.269 -5.698 1.00 0.00 H new ATOM 143 N ALA A 14 5.816 2.656 -4.956 1.00 0.00 N ATOM 144 CA ALA A 14 6.877 2.036 -4.180 1.00 0.00 C ATOM 145 C ALA A 14 6.619 2.275 -2.691 1.00 0.00 C ATOM 146 O ALA A 14 6.463 1.326 -1.925 1.00 0.00 O ATOM 147 CB ALA A 14 8.230 2.588 -4.634 1.00 0.00 C ATOM 0 H ALA A 14 6.130 3.141 -5.796 1.00 0.00 H new ATOM 0 HA ALA A 14 6.893 0.958 -4.343 1.00 0.00 H new ATOM 0 HB1 ALA A 14 9.026 2.123 -4.052 1.00 0.00 H new ATOM 0 HB2 ALA A 14 8.377 2.367 -5.691 1.00 0.00 H new ATOM 0 HB3 ALA A 14 8.252 3.667 -4.482 1.00 0.00 H new ATOM 153 N THR A 15 6.584 3.549 -2.326 1.00 0.00 N ATOM 154 CA THR A 15 6.348 3.924 -0.942 1.00 0.00 C ATOM 155 C THR A 15 5.100 3.222 -0.404 1.00 0.00 C ATOM 156 O THR A 15 5.170 2.496 0.585 1.00 0.00 O ATOM 157 CB THR A 15 6.262 5.450 -0.875 1.00 0.00 C ATOM 158 OG1 THR A 15 7.602 5.883 -1.098 1.00 0.00 O ATOM 159 CG2 THR A 15 5.938 5.957 0.532 1.00 0.00 C ATOM 0 H THR A 15 6.715 4.334 -2.964 1.00 0.00 H new ATOM 0 HA THR A 15 7.167 3.600 -0.299 1.00 0.00 H new ATOM 0 HB THR A 15 5.502 5.801 -1.572 1.00 0.00 H new ATOM 0 HG1 THR A 15 7.638 6.862 -1.073 1.00 0.00 H new ATOM 0 HG21 THR A 15 5.889 7.046 0.524 1.00 0.00 H new ATOM 0 HG22 THR A 15 4.978 5.553 0.852 1.00 0.00 H new ATOM 0 HG23 THR A 15 6.716 5.634 1.223 1.00 0.00 H new ATOM 167 N LEU A 16 3.986 3.463 -1.081 1.00 0.00 N ATOM 168 CA LEU A 16 2.724 2.862 -0.683 1.00 0.00 C ATOM 169 C LEU A 16 2.932 1.367 -0.435 1.00 0.00 C ATOM 170 O LEU A 16 2.801 0.897 0.694 1.00 0.00 O ATOM 171 CB LEU A 16 1.636 3.170 -1.713 1.00 0.00 C ATOM 172 CG LEU A 16 1.415 4.649 -2.034 1.00 0.00 C ATOM 173 CD1 LEU A 16 0.304 4.826 -3.071 1.00 0.00 C ATOM 174 CD2 LEU A 16 1.142 5.452 -0.760 1.00 0.00 C ATOM 0 H LEU A 16 3.931 4.066 -1.902 1.00 0.00 H new ATOM 0 HA LEU A 16 2.374 3.295 0.254 1.00 0.00 H new ATOM 0 HB2 LEU A 16 1.883 2.651 -2.639 1.00 0.00 H new ATOM 0 HB3 LEU A 16 0.695 2.752 -1.354 1.00 0.00 H new ATOM 0 HG LEU A 16 2.331 5.043 -2.474 1.00 0.00 H new ATOM 0 HD11 LEU A 16 0.168 5.887 -3.281 1.00 0.00 H new ATOM 0 HD12 LEU A 16 0.578 4.307 -3.989 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -0.626 4.411 -2.683 1.00 0.00 H new ATOM 0 HD21 LEU A 16 0.988 6.500 -1.016 1.00 0.00 H new ATOM 0 HD22 LEU A 16 0.249 5.064 -0.270 1.00 0.00 H new ATOM 0 HD23 LEU A 16 1.994 5.365 -0.085 1.00 0.00 H new ATOM 185 N ALA A 17 3.251 0.661 -1.510 1.00 0.00 N ATOM 186 CA ALA A 17 3.478 -0.772 -1.424 1.00 0.00 C ATOM 187 C ALA A 17 4.247 -1.086 -0.138 1.00 0.00 C ATOM 188 O ALA A 17 3.988 -2.098 0.512 1.00 0.00 O ATOM 189 CB ALA A 17 4.217 -1.249 -2.676 1.00 0.00 C ATOM 0 H ALA A 17 3.358 1.054 -2.445 1.00 0.00 H new ATOM 0 HA ALA A 17 2.530 -1.308 -1.381 1.00 0.00 H new ATOM 0 HB1 ALA A 17 4.387 -2.324 -2.611 1.00 0.00 H new ATOM 0 HB2 ALA A 17 3.617 -1.029 -3.559 1.00 0.00 H new ATOM 0 HB3 ALA A 17 5.175 -0.734 -2.751 1.00 0.00 H new ATOM 195 N GLN A 18 5.176 -0.199 0.189 1.00 0.00 N ATOM 196 CA GLN A 18 5.984 -0.370 1.385 1.00 0.00 C ATOM 197 C GLN A 18 5.094 -0.383 2.629 1.00 0.00 C ATOM 198 O GLN A 18 5.171 -1.303 3.441 1.00 0.00 O ATOM 199 CB GLN A 18 7.050 0.724 1.485 1.00 0.00 C ATOM 200 CG GLN A 18 8.441 0.116 1.676 1.00 0.00 C ATOM 201 CD GLN A 18 9.493 0.894 0.884 1.00 0.00 C ATOM 202 OE1 GLN A 18 9.428 1.020 -0.328 1.00 0.00 O ATOM 203 NE2 GLN A 18 10.464 1.408 1.633 1.00 0.00 N ATOM 0 H GLN A 18 5.387 0.639 -0.353 1.00 0.00 H new ATOM 0 HA GLN A 18 6.498 -1.329 1.320 1.00 0.00 H new ATOM 0 HB2 GLN A 18 7.036 1.334 0.582 1.00 0.00 H new ATOM 0 HB3 GLN A 18 6.820 1.386 2.320 1.00 0.00 H new ATOM 0 HG2 GLN A 18 8.701 0.120 2.734 1.00 0.00 H new ATOM 0 HG3 GLN A 18 8.434 -0.925 1.353 1.00 0.00 H new ATOM 0 HE21 GLN A 18 10.459 1.265 2.643 1.00 0.00 H new ATOM 0 HE22 GLN A 18 11.214 1.945 1.198 1.00 0.00 H new ATOM 210 N ARG A 19 4.270 0.648 2.739 1.00 0.00 N ATOM 211 CA ARG A 19 3.365 0.765 3.871 1.00 0.00 C ATOM 212 C ARG A 19 2.355 -0.383 3.865 1.00 0.00 C ATOM 213 O ARG A 19 2.391 -1.251 4.735 1.00 0.00 O ATOM 214 CB ARG A 19 2.615 2.097 3.840 1.00 0.00 C ATOM 215 CG ARG A 19 3.506 3.242 4.326 1.00 0.00 C ATOM 216 CD ARG A 19 3.224 3.571 5.793 1.00 0.00 C ATOM 217 NE ARG A 19 4.242 4.515 6.306 1.00 0.00 N ATOM 218 CZ ARG A 19 5.475 4.154 6.688 1.00 0.00 C ATOM 219 NH1 ARG A 19 5.849 2.870 6.620 1.00 0.00 N ATOM 220 NH2 ARG A 19 6.332 5.079 7.140 1.00 0.00 N ATOM 0 H ARG A 19 4.209 1.410 2.064 1.00 0.00 H new ATOM 0 HA ARG A 19 3.964 0.720 4.781 1.00 0.00 H new ATOM 0 HB2 ARG A 19 2.274 2.303 2.825 1.00 0.00 H new ATOM 0 HB3 ARG A 19 1.726 2.032 4.468 1.00 0.00 H new ATOM 0 HG2 ARG A 19 4.554 2.968 4.206 1.00 0.00 H new ATOM 0 HG3 ARG A 19 3.335 4.126 3.712 1.00 0.00 H new ATOM 0 HD2 ARG A 19 2.230 4.007 5.892 1.00 0.00 H new ATOM 0 HD3 ARG A 19 3.232 2.657 6.387 1.00 0.00 H new ATOM 0 HE ARG A 19 3.990 5.501 6.373 1.00 0.00 H new ATOM 0 HH11 ARG A 19 5.195 2.166 6.277 1.00 0.00 H new ATOM 0 HH12 ARG A 19 6.787 2.596 6.911 1.00 0.00 H new ATOM 0 HH21 ARG A 19 6.046 6.057 7.193 1.00 0.00 H new ATOM 0 HH22 ARG A 19 7.271 4.806 7.431 1.00 0.00 H new ATOM 231 N VAL A 20 1.475 -0.349 2.873 1.00 0.00 N ATOM 232 CA VAL A 20 0.457 -1.377 2.742 1.00 0.00 C ATOM 233 C VAL A 20 1.068 -2.740 3.069 1.00 0.00 C ATOM 234 O VAL A 20 0.430 -3.574 3.710 1.00 0.00 O ATOM 235 CB VAL A 20 -0.167 -1.320 1.346 1.00 0.00 C ATOM 236 CG1 VAL A 20 -1.375 -0.380 1.324 1.00 0.00 C ATOM 237 CG2 VAL A 20 0.869 -0.906 0.299 1.00 0.00 C ATOM 0 H VAL A 20 1.447 0.374 2.154 1.00 0.00 H new ATOM 0 HA VAL A 20 -0.352 -1.206 3.452 1.00 0.00 H new ATOM 0 HB VAL A 20 -0.516 -2.321 1.094 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -1.800 -0.357 0.321 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -2.126 -0.737 2.028 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -1.060 0.624 1.607 1.00 0.00 H new ATOM 0 HG21 VAL A 20 0.400 -0.873 -0.684 1.00 0.00 H new ATOM 0 HG22 VAL A 20 1.262 0.080 0.546 1.00 0.00 H new ATOM 0 HG23 VAL A 20 1.684 -1.629 0.288 1.00 0.00 H new ATOM 247 N LYS A 21 2.298 -2.927 2.611 1.00 0.00 N ATOM 248 CA LYS A 21 3.002 -4.176 2.846 1.00 0.00 C ATOM 249 C LYS A 21 3.314 -4.307 4.339 1.00 0.00 C ATOM 250 O LYS A 21 3.035 -5.339 4.946 1.00 0.00 O ATOM 251 CB LYS A 21 4.238 -4.271 1.949 1.00 0.00 C ATOM 252 CG LYS A 21 5.037 -5.540 2.249 1.00 0.00 C ATOM 253 CD LYS A 21 4.562 -6.705 1.379 1.00 0.00 C ATOM 254 CE LYS A 21 5.482 -7.918 1.535 1.00 0.00 C ATOM 255 NZ LYS A 21 5.269 -8.876 0.427 1.00 0.00 N ATOM 0 H LYS A 21 2.824 -2.234 2.079 1.00 0.00 H new ATOM 0 HA LYS A 21 2.374 -5.025 2.575 1.00 0.00 H new ATOM 0 HB2 LYS A 21 3.933 -4.268 0.902 1.00 0.00 H new ATOM 0 HB3 LYS A 21 4.869 -3.395 2.100 1.00 0.00 H new ATOM 0 HG2 LYS A 21 6.097 -5.357 2.071 1.00 0.00 H new ATOM 0 HG3 LYS A 21 4.931 -5.801 3.302 1.00 0.00 H new ATOM 0 HD2 LYS A 21 3.544 -6.979 1.656 1.00 0.00 H new ATOM 0 HD3 LYS A 21 4.536 -6.396 0.334 1.00 0.00 H new ATOM 0 HE2 LYS A 21 6.522 -7.593 1.548 1.00 0.00 H new ATOM 0 HE3 LYS A 21 5.289 -8.408 2.489 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 5.684 -9.796 0.679 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 4.249 -8.991 0.259 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 5.724 -8.515 -0.436 1.00 0.00 H new ATOM 265 N GLU A 22 3.889 -3.247 4.886 1.00 0.00 N ATOM 266 CA GLU A 22 4.241 -3.230 6.295 1.00 0.00 C ATOM 267 C GLU A 22 3.084 -3.768 7.139 1.00 0.00 C ATOM 268 O GLU A 22 3.287 -4.603 8.018 1.00 0.00 O ATOM 269 CB GLU A 22 4.640 -1.823 6.745 1.00 0.00 C ATOM 270 CG GLU A 22 6.158 -1.638 6.686 1.00 0.00 C ATOM 271 CD GLU A 22 6.846 -2.389 7.830 1.00 0.00 C ATOM 272 OE1 GLU A 22 6.394 -2.207 8.981 1.00 0.00 O ATOM 273 OE2 GLU A 22 7.807 -3.128 7.525 1.00 0.00 O ATOM 0 H GLU A 22 4.120 -2.393 4.378 1.00 0.00 H new ATOM 0 HA GLU A 22 5.104 -3.880 6.440 1.00 0.00 H new ATOM 0 HB2 GLU A 22 4.155 -1.083 6.109 1.00 0.00 H new ATOM 0 HB3 GLU A 22 4.288 -1.649 7.762 1.00 0.00 H new ATOM 0 HG2 GLU A 22 6.535 -2.000 5.730 1.00 0.00 H new ATOM 0 HG3 GLU A 22 6.401 -0.577 6.744 1.00 0.00 H new ATOM 278 N VAL A 23 1.894 -3.266 6.841 1.00 0.00 N ATOM 279 CA VAL A 23 0.704 -3.685 7.560 1.00 0.00 C ATOM 280 C VAL A 23 0.376 -5.134 7.195 1.00 0.00 C ATOM 281 O VAL A 23 0.108 -5.954 8.072 1.00 0.00 O ATOM 282 CB VAL A 23 -0.449 -2.721 7.272 1.00 0.00 C ATOM 283 CG1 VAL A 23 -1.753 -3.223 7.895 1.00 0.00 C ATOM 284 CG2 VAL A 23 -0.117 -1.309 7.759 1.00 0.00 C ATOM 0 H VAL A 23 1.729 -2.573 6.111 1.00 0.00 H new ATOM 0 HA VAL A 23 0.877 -3.652 8.636 1.00 0.00 H new ATOM 0 HB VAL A 23 -0.589 -2.679 6.192 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -2.556 -2.519 7.675 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -2.002 -4.199 7.480 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -1.631 -3.308 8.975 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -0.953 -0.644 7.542 1.00 0.00 H new ATOM 0 HG22 VAL A 23 0.063 -1.328 8.834 1.00 0.00 H new ATOM 0 HG23 VAL A 23 0.776 -0.948 7.248 1.00 0.00 H new ATOM 294 N LEU A 24 0.406 -5.405 5.898 1.00 0.00 N ATOM 295 CA LEU A 24 0.116 -6.741 5.406 1.00 0.00 C ATOM 296 C LEU A 24 1.305 -7.248 4.587 1.00 0.00 C ATOM 297 O LEU A 24 1.369 -7.030 3.378 1.00 0.00 O ATOM 298 CB LEU A 24 -1.209 -6.754 4.639 1.00 0.00 C ATOM 299 CG LEU A 24 -2.391 -6.073 5.331 1.00 0.00 C ATOM 300 CD1 LEU A 24 -2.941 -4.928 4.479 1.00 0.00 C ATOM 301 CD2 LEU A 24 -3.474 -7.090 5.693 1.00 0.00 C ATOM 0 H LEU A 24 0.627 -4.722 5.173 1.00 0.00 H new ATOM 0 HA LEU A 24 -0.017 -7.432 6.238 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -1.052 -6.272 3.674 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -1.479 -7.791 4.438 1.00 0.00 H new ATOM 0 HG LEU A 24 -2.035 -5.636 6.264 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -3.780 -4.461 4.995 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -2.158 -4.187 4.316 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -3.277 -5.318 3.518 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -4.303 -6.580 6.184 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -3.833 -7.577 4.787 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -3.059 -7.839 6.367 1.00 0.00 H new ATOM 312 N PRO A 25 2.241 -7.934 5.297 1.00 0.00 N ATOM 313 CA PRO A 25 3.424 -8.473 4.649 1.00 0.00 C ATOM 314 C PRO A 25 3.081 -9.720 3.832 1.00 0.00 C ATOM 315 O PRO A 25 3.582 -9.897 2.723 1.00 0.00 O ATOM 316 CB PRO A 25 4.399 -8.754 5.782 1.00 0.00 C ATOM 317 CG PRO A 25 3.562 -8.800 7.050 1.00 0.00 C ATOM 318 CD PRO A 25 2.198 -8.211 6.730 1.00 0.00 C ATOM 0 HA PRO A 25 3.861 -7.782 3.928 1.00 0.00 H new ATOM 0 HB2 PRO A 25 4.920 -9.698 5.624 1.00 0.00 H new ATOM 0 HB3 PRO A 25 5.160 -7.976 5.844 1.00 0.00 H new ATOM 0 HG2 PRO A 25 3.461 -9.826 7.404 1.00 0.00 H new ATOM 0 HG3 PRO A 25 4.045 -8.234 7.847 1.00 0.00 H new ATOM 0 HD2 PRO A 25 1.398 -8.910 6.974 1.00 0.00 H new ATOM 0 HD3 PRO A 25 2.014 -7.303 7.304 1.00 0.00 H new ATOM 323 N HIS A 26 2.230 -10.553 4.413 1.00 0.00 N ATOM 324 CA HIS A 26 1.814 -11.778 3.752 1.00 0.00 C ATOM 325 C HIS A 26 1.567 -11.503 2.267 1.00 0.00 C ATOM 326 O HIS A 26 2.248 -12.060 1.407 1.00 0.00 O ATOM 327 CB HIS A 26 0.597 -12.387 4.452 1.00 0.00 C ATOM 328 CG HIS A 26 -0.351 -11.366 5.035 1.00 0.00 C ATOM 329 ND1 HIS A 26 -0.174 -10.810 6.290 1.00 0.00 N ATOM 330 CD2 HIS A 26 -1.484 -10.807 4.522 1.00 0.00 C ATOM 331 CE1 HIS A 26 -1.163 -9.957 6.512 1.00 0.00 C ATOM 332 NE2 HIS A 26 -1.974 -9.956 5.415 1.00 0.00 N ATOM 0 H HIS A 26 1.817 -10.404 5.334 1.00 0.00 H new ATOM 0 HA HIS A 26 2.610 -12.520 3.821 1.00 0.00 H new ATOM 0 HB2 HIS A 26 0.053 -13.007 3.739 1.00 0.00 H new ATOM 0 HB3 HIS A 26 0.941 -13.045 5.250 1.00 0.00 H new ATOM 0 HD1 HIS A 26 0.588 -11.021 6.934 1.00 0.00 H new ATOM 0 HD2 HIS A 26 -1.911 -11.021 3.553 1.00 0.00 H new ATOM 0 HE1 HIS A 26 -1.303 -9.366 7.405 1.00 0.00 H new ATOM 339 N VAL A 27 0.591 -10.644 2.012 1.00 0.00 N ATOM 340 CA VAL A 27 0.245 -10.289 0.646 1.00 0.00 C ATOM 341 C VAL A 27 1.517 -9.906 -0.114 1.00 0.00 C ATOM 342 O VAL A 27 2.417 -9.282 0.447 1.00 0.00 O ATOM 343 CB VAL A 27 -0.807 -9.179 0.645 1.00 0.00 C ATOM 344 CG1 VAL A 27 -0.378 -8.015 1.541 1.00 0.00 C ATOM 345 CG2 VAL A 27 -1.096 -8.698 -0.779 1.00 0.00 C ATOM 0 H VAL A 27 0.029 -10.184 2.728 1.00 0.00 H new ATOM 0 HA VAL A 27 -0.199 -11.141 0.131 1.00 0.00 H new ATOM 0 HB VAL A 27 -1.730 -9.592 1.052 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -1.144 -7.240 1.522 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -0.248 -8.371 2.563 1.00 0.00 H new ATOM 0 HG13 VAL A 27 0.564 -7.604 1.177 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -1.847 -7.909 -0.751 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -0.180 -8.311 -1.225 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -1.467 -9.531 -1.376 1.00 0.00 H new ATOM 355 N PRO A 28 1.553 -10.307 -1.413 1.00 0.00 N ATOM 356 CA PRO A 28 2.700 -10.013 -2.256 1.00 0.00 C ATOM 357 C PRO A 28 2.710 -8.542 -2.673 1.00 0.00 C ATOM 358 O PRO A 28 1.694 -7.856 -2.571 1.00 0.00 O ATOM 359 CB PRO A 28 2.576 -10.965 -3.434 1.00 0.00 C ATOM 360 CG PRO A 28 1.128 -11.429 -3.445 1.00 0.00 C ATOM 361 CD PRO A 28 0.507 -11.048 -2.111 1.00 0.00 C ATOM 0 HA PRO A 28 3.650 -10.160 -1.742 1.00 0.00 H new ATOM 0 HB2 PRO A 28 2.833 -10.466 -4.368 1.00 0.00 H new ATOM 0 HB3 PRO A 28 3.256 -11.810 -3.326 1.00 0.00 H new ATOM 0 HG2 PRO A 28 0.584 -10.963 -4.266 1.00 0.00 H new ATOM 0 HG3 PRO A 28 1.074 -12.507 -3.598 1.00 0.00 H new ATOM 0 HD2 PRO A 28 -0.385 -10.438 -2.250 1.00 0.00 H new ATOM 0 HD3 PRO A 28 0.205 -11.931 -1.548 1.00 0.00 H new ATOM 366 N LEU A 29 3.871 -8.099 -3.135 1.00 0.00 N ATOM 367 CA LEU A 29 4.027 -6.722 -3.569 1.00 0.00 C ATOM 368 C LEU A 29 3.447 -6.565 -4.977 1.00 0.00 C ATOM 369 O LEU A 29 2.809 -5.559 -5.281 1.00 0.00 O ATOM 370 CB LEU A 29 5.490 -6.286 -3.455 1.00 0.00 C ATOM 371 CG LEU A 29 5.969 -5.910 -2.052 1.00 0.00 C ATOM 372 CD1 LEU A 29 7.497 -5.950 -1.965 1.00 0.00 C ATOM 373 CD2 LEU A 29 5.406 -4.552 -1.625 1.00 0.00 C ATOM 0 H LEU A 29 4.712 -8.670 -3.218 1.00 0.00 H new ATOM 0 HA LEU A 29 3.467 -6.052 -2.917 1.00 0.00 H new ATOM 0 HB2 LEU A 29 6.120 -7.094 -3.828 1.00 0.00 H new ATOM 0 HB3 LEU A 29 5.646 -5.431 -4.112 1.00 0.00 H new ATOM 0 HG LEU A 29 5.587 -6.652 -1.351 1.00 0.00 H new ATOM 0 HD11 LEU A 29 7.811 -5.679 -0.957 1.00 0.00 H new ATOM 0 HD12 LEU A 29 7.848 -6.956 -2.196 1.00 0.00 H new ATOM 0 HD13 LEU A 29 7.921 -5.244 -2.680 1.00 0.00 H new ATOM 0 HD21 LEU A 29 5.762 -4.309 -0.624 1.00 0.00 H new ATOM 0 HD22 LEU A 29 5.738 -3.784 -2.324 1.00 0.00 H new ATOM 0 HD23 LEU A 29 4.317 -4.594 -1.622 1.00 0.00 H new ATOM 384 N GLY A 30 3.691 -7.577 -5.798 1.00 0.00 N ATOM 385 CA GLY A 30 3.201 -7.565 -7.165 1.00 0.00 C ATOM 386 C GLY A 30 1.708 -7.233 -7.211 1.00 0.00 C ATOM 387 O GLY A 30 1.279 -6.392 -7.998 1.00 0.00 O ATOM 0 H GLY A 30 4.221 -8.410 -5.542 1.00 0.00 H new ATOM 0 HA2 GLY A 30 3.758 -6.832 -7.748 1.00 0.00 H new ATOM 0 HA3 GLY A 30 3.375 -8.537 -7.626 1.00 0.00 H new ATOM 391 N VAL A 31 0.957 -7.912 -6.355 1.00 0.00 N ATOM 392 CA VAL A 31 -0.478 -7.700 -6.287 1.00 0.00 C ATOM 393 C VAL A 31 -0.760 -6.341 -5.645 1.00 0.00 C ATOM 394 O VAL A 31 -1.540 -5.550 -6.172 1.00 0.00 O ATOM 395 CB VAL A 31 -1.144 -8.861 -5.545 1.00 0.00 C ATOM 396 CG1 VAL A 31 -1.085 -8.650 -4.032 1.00 0.00 C ATOM 397 CG2 VAL A 31 -2.587 -9.056 -6.015 1.00 0.00 C ATOM 0 H VAL A 31 1.316 -8.609 -5.703 1.00 0.00 H new ATOM 0 HA VAL A 31 -0.908 -7.681 -7.288 1.00 0.00 H new ATOM 0 HB VAL A 31 -0.589 -9.770 -5.779 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -1.565 -9.489 -3.529 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -0.044 -8.583 -3.714 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -1.603 -7.727 -3.773 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -3.037 -9.887 -5.472 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -3.158 -8.147 -5.825 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -2.596 -9.273 -7.083 1.00 0.00 H new ATOM 407 N ILE A 32 -0.107 -6.110 -4.515 1.00 0.00 N ATOM 408 CA ILE A 32 -0.277 -4.860 -3.795 1.00 0.00 C ATOM 409 C ILE A 32 -0.211 -3.693 -4.784 1.00 0.00 C ATOM 410 O ILE A 32 -1.094 -2.836 -4.796 1.00 0.00 O ATOM 411 CB ILE A 32 0.739 -4.756 -2.655 1.00 0.00 C ATOM 412 CG1 ILE A 32 0.303 -5.599 -1.455 1.00 0.00 C ATOM 413 CG2 ILE A 32 0.985 -3.295 -2.271 1.00 0.00 C ATOM 414 CD1 ILE A 32 1.512 -6.034 -0.623 1.00 0.00 C ATOM 0 H ILE A 32 0.541 -6.768 -4.081 1.00 0.00 H new ATOM 0 HA ILE A 32 -1.259 -4.824 -3.322 1.00 0.00 H new ATOM 0 HB ILE A 32 1.689 -5.160 -3.005 1.00 0.00 H new ATOM 0 HG12 ILE A 32 -0.384 -5.025 -0.833 1.00 0.00 H new ATOM 0 HG13 ILE A 32 -0.240 -6.478 -1.802 1.00 0.00 H new ATOM 0 HG21 ILE A 32 1.711 -3.249 -1.459 1.00 0.00 H new ATOM 0 HG22 ILE A 32 1.371 -2.752 -3.134 1.00 0.00 H new ATOM 0 HG23 ILE A 32 0.048 -2.841 -1.947 1.00 0.00 H new ATOM 0 HD11 ILE A 32 1.175 -6.632 0.224 1.00 0.00 H new ATOM 0 HD12 ILE A 32 2.185 -6.628 -1.242 1.00 0.00 H new ATOM 0 HD13 ILE A 32 2.039 -5.152 -0.258 1.00 0.00 H new ATOM 425 N GLN A 33 0.841 -3.699 -5.588 1.00 0.00 N ATOM 426 CA GLN A 33 1.033 -2.653 -6.578 1.00 0.00 C ATOM 427 C GLN A 33 -0.276 -2.381 -7.323 1.00 0.00 C ATOM 428 O GLN A 33 -0.812 -1.276 -7.260 1.00 0.00 O ATOM 429 CB GLN A 33 2.152 -3.019 -7.554 1.00 0.00 C ATOM 430 CG GLN A 33 3.524 -2.892 -6.887 1.00 0.00 C ATOM 431 CD GLN A 33 4.619 -3.502 -7.764 1.00 0.00 C ATOM 432 OE1 GLN A 33 4.610 -3.393 -8.979 1.00 0.00 O ATOM 433 NE2 GLN A 33 5.560 -4.148 -7.082 1.00 0.00 N ATOM 0 H GLN A 33 1.570 -4.412 -5.574 1.00 0.00 H new ATOM 0 HA GLN A 33 1.331 -1.741 -6.060 1.00 0.00 H new ATOM 0 HB2 GLN A 33 2.010 -4.039 -7.910 1.00 0.00 H new ATOM 0 HB3 GLN A 33 2.106 -2.367 -8.427 1.00 0.00 H new ATOM 0 HG2 GLN A 33 3.746 -1.841 -6.701 1.00 0.00 H new ATOM 0 HG3 GLN A 33 3.509 -3.391 -5.918 1.00 0.00 H new ATOM 0 HE21 GLN A 33 5.507 -4.201 -6.065 1.00 0.00 H new ATOM 0 HE22 GLN A 33 6.335 -4.590 -7.576 1.00 0.00 H new ATOM 440 N ARG A 34 -0.753 -3.408 -8.010 1.00 0.00 N ATOM 441 CA ARG A 34 -1.988 -3.294 -8.767 1.00 0.00 C ATOM 442 C ARG A 34 -3.151 -2.949 -7.834 1.00 0.00 C ATOM 443 O ARG A 34 -4.009 -2.138 -8.180 1.00 0.00 O ATOM 444 CB ARG A 34 -2.305 -4.597 -9.504 1.00 0.00 C ATOM 445 CG ARG A 34 -2.669 -4.325 -10.965 1.00 0.00 C ATOM 446 CD ARG A 34 -3.195 -5.591 -11.644 1.00 0.00 C ATOM 447 NE ARG A 34 -2.512 -5.792 -12.941 1.00 0.00 N ATOM 448 CZ ARG A 34 -2.800 -5.105 -14.056 1.00 0.00 C ATOM 449 NH1 ARG A 34 -3.760 -4.171 -14.038 1.00 0.00 N ATOM 450 NH2 ARG A 34 -2.128 -5.355 -15.188 1.00 0.00 N ATOM 0 H ARG A 34 -0.306 -4.324 -8.058 1.00 0.00 H new ATOM 0 HA ARG A 34 -1.856 -2.498 -9.500 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -1.444 -5.264 -9.458 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -3.131 -5.108 -9.009 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -3.424 -3.541 -11.015 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -1.793 -3.959 -11.500 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -3.030 -6.454 -10.999 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -4.271 -5.510 -11.799 1.00 0.00 H new ATOM 0 HE ARG A 34 -1.776 -6.497 -12.990 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -4.272 -3.982 -13.176 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -3.979 -3.648 -14.886 1.00 0.00 H new ATOM 0 HH21 ARG A 34 -1.398 -6.067 -15.201 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -2.346 -4.833 -16.037 1.00 0.00 H new ATOM 461 N ASP A 35 -3.142 -3.582 -6.670 1.00 0.00 N ATOM 462 CA ASP A 35 -4.185 -3.351 -5.684 1.00 0.00 C ATOM 463 C ASP A 35 -4.228 -1.863 -5.331 1.00 0.00 C ATOM 464 O ASP A 35 -5.301 -1.304 -5.113 1.00 0.00 O ATOM 465 CB ASP A 35 -3.912 -4.134 -4.399 1.00 0.00 C ATOM 466 CG ASP A 35 -4.146 -5.643 -4.500 1.00 0.00 C ATOM 467 OD1 ASP A 35 -5.131 -6.021 -5.170 1.00 0.00 O ATOM 468 OD2 ASP A 35 -3.335 -6.384 -3.903 1.00 0.00 O ATOM 0 H ASP A 35 -2.429 -4.255 -6.387 1.00 0.00 H new ATOM 0 HA ASP A 35 -5.132 -3.680 -6.112 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -2.879 -3.961 -4.098 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -4.546 -3.735 -3.607 1.00 0.00 H new ATOM 472 N LEU A 36 -3.047 -1.264 -5.287 1.00 0.00 N ATOM 473 CA LEU A 36 -2.936 0.148 -4.964 1.00 0.00 C ATOM 474 C LEU A 36 -3.586 0.973 -6.076 1.00 0.00 C ATOM 475 O LEU A 36 -4.015 2.103 -5.844 1.00 0.00 O ATOM 476 CB LEU A 36 -1.477 0.523 -4.694 1.00 0.00 C ATOM 477 CG LEU A 36 -0.901 0.056 -3.355 1.00 0.00 C ATOM 478 CD1 LEU A 36 0.603 0.327 -3.281 1.00 0.00 C ATOM 479 CD2 LEU A 36 -1.656 0.686 -2.184 1.00 0.00 C ATOM 0 H LEU A 36 -2.159 -1.731 -5.470 1.00 0.00 H new ATOM 0 HA LEU A 36 -3.475 0.372 -4.043 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -0.863 0.111 -5.495 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -1.385 1.608 -4.748 1.00 0.00 H new ATOM 0 HG LEU A 36 -1.037 -1.023 -3.282 1.00 0.00 H new ATOM 0 HD11 LEU A 36 0.987 -0.014 -2.320 1.00 0.00 H new ATOM 0 HD12 LEU A 36 1.109 -0.208 -4.085 1.00 0.00 H new ATOM 0 HD13 LEU A 36 0.786 1.396 -3.386 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -1.227 0.338 -1.245 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -1.574 1.771 -2.240 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -2.706 0.399 -2.232 1.00 0.00 H new ATOM 490 N ALA A 37 -3.640 0.378 -7.258 1.00 0.00 N ATOM 491 CA ALA A 37 -4.232 1.045 -8.405 1.00 0.00 C ATOM 492 C ALA A 37 -5.756 0.965 -8.306 1.00 0.00 C ATOM 493 O ALA A 37 -6.459 1.876 -8.742 1.00 0.00 O ATOM 494 CB ALA A 37 -3.698 0.414 -9.693 1.00 0.00 C ATOM 0 H ALA A 37 -3.283 -0.559 -7.446 1.00 0.00 H new ATOM 0 HA ALA A 37 -3.958 2.100 -8.419 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -4.142 0.914 -10.554 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -2.614 0.523 -9.729 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -3.958 -0.644 -9.714 1.00 0.00 H new ATOM 500 N LYS A 38 -6.224 -0.132 -7.728 1.00 0.00 N ATOM 501 CA LYS A 38 -7.652 -0.342 -7.565 1.00 0.00 C ATOM 502 C LYS A 38 -8.224 0.751 -6.660 1.00 0.00 C ATOM 503 O LYS A 38 -9.263 1.334 -6.964 1.00 0.00 O ATOM 504 CB LYS A 38 -7.931 -1.762 -7.067 1.00 0.00 C ATOM 505 CG LYS A 38 -7.184 -2.796 -7.912 1.00 0.00 C ATOM 506 CD LYS A 38 -7.309 -2.479 -9.404 1.00 0.00 C ATOM 507 CE LYS A 38 -8.765 -2.583 -9.866 1.00 0.00 C ATOM 508 NZ LYS A 38 -8.924 -3.692 -10.833 1.00 0.00 N ATOM 0 H LYS A 38 -5.639 -0.885 -7.367 1.00 0.00 H new ATOM 0 HA LYS A 38 -8.161 -0.260 -8.525 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -7.627 -1.852 -6.024 1.00 0.00 H new ATOM 0 HB3 LYS A 38 -9.002 -1.961 -7.105 1.00 0.00 H new ATOM 0 HG2 LYS A 38 -6.132 -2.812 -7.627 1.00 0.00 H new ATOM 0 HG3 LYS A 38 -7.584 -3.790 -7.713 1.00 0.00 H new ATOM 0 HD2 LYS A 38 -6.933 -1.475 -9.599 1.00 0.00 H new ATOM 0 HD3 LYS A 38 -6.691 -3.168 -9.979 1.00 0.00 H new ATOM 0 HE2 LYS A 38 -9.415 -2.746 -9.006 1.00 0.00 H new ATOM 0 HE3 LYS A 38 -9.075 -1.645 -10.326 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 -9.917 -3.749 -11.136 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 -8.319 -3.520 -11.661 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 -8.648 -4.588 -10.382 1.00 0.00 H new ATOM 518 N THR A 39 -7.520 0.995 -5.564 1.00 0.00 N ATOM 519 CA THR A 39 -7.945 2.008 -4.612 1.00 0.00 C ATOM 520 C THR A 39 -7.106 3.277 -4.774 1.00 0.00 C ATOM 521 O THR A 39 -7.541 4.235 -5.412 1.00 0.00 O ATOM 522 CB THR A 39 -7.864 1.401 -3.209 1.00 0.00 C ATOM 523 OG1 THR A 39 -6.503 0.995 -3.084 1.00 0.00 O ATOM 524 CG2 THR A 39 -8.653 0.096 -3.089 1.00 0.00 C ATOM 0 H THR A 39 -6.659 0.509 -5.314 1.00 0.00 H new ATOM 0 HA THR A 39 -8.976 2.312 -4.792 1.00 0.00 H new ATOM 0 HB THR A 39 -8.238 2.120 -2.481 1.00 0.00 H new ATOM 0 HG1 THR A 39 -6.285 0.870 -2.137 1.00 0.00 H new ATOM 0 HG21 THR A 39 -8.562 -0.292 -2.075 1.00 0.00 H new ATOM 0 HG22 THR A 39 -9.703 0.284 -3.313 1.00 0.00 H new ATOM 0 HG23 THR A 39 -8.257 -0.635 -3.794 1.00 0.00 H new ATOM 532 N GLY A 40 -5.919 3.243 -4.186 1.00 0.00 N ATOM 533 CA GLY A 40 -5.017 4.379 -4.257 1.00 0.00 C ATOM 534 C GLY A 40 -4.893 5.068 -2.896 1.00 0.00 C ATOM 535 O GLY A 40 -4.550 6.247 -2.822 1.00 0.00 O ATOM 0 H GLY A 40 -5.561 2.447 -3.658 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -4.034 4.047 -4.591 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -5.381 5.091 -4.997 1.00 0.00 H new ATOM 539 N CYS A 41 -5.181 4.303 -1.853 1.00 0.00 N ATOM 540 CA CYS A 41 -5.106 4.824 -0.499 1.00 0.00 C ATOM 541 C CYS A 41 -4.757 3.670 0.442 1.00 0.00 C ATOM 542 O CYS A 41 -5.567 2.767 0.649 1.00 0.00 O ATOM 543 CB CYS A 41 -6.405 5.522 -0.090 1.00 0.00 C ATOM 544 SG CYS A 41 -6.213 7.337 -0.236 1.00 0.00 S ATOM 0 H CYS A 41 -5.467 3.326 -1.919 1.00 0.00 H new ATOM 0 HA CYS A 41 -4.328 5.585 -0.442 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -7.225 5.183 -0.723 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -6.663 5.257 0.935 1.00 0.00 H new ATOM 0 HG CYS A 41 -5.498 7.615 -1.285 1.00 0.00 H new ATOM 549 N VAL A 42 -3.552 3.736 0.987 1.00 0.00 N ATOM 550 CA VAL A 42 -3.086 2.708 1.902 1.00 0.00 C ATOM 551 C VAL A 42 -4.227 2.314 2.843 1.00 0.00 C ATOM 552 O VAL A 42 -4.537 1.131 2.987 1.00 0.00 O ATOM 553 CB VAL A 42 -1.840 3.193 2.646 1.00 0.00 C ATOM 554 CG1 VAL A 42 -0.631 3.251 1.709 1.00 0.00 C ATOM 555 CG2 VAL A 42 -2.089 4.552 3.303 1.00 0.00 C ATOM 0 H VAL A 42 -2.883 4.486 0.813 1.00 0.00 H new ATOM 0 HA VAL A 42 -2.792 1.814 1.352 1.00 0.00 H new ATOM 0 HB VAL A 42 -1.619 2.474 3.435 1.00 0.00 H new ATOM 0 HG11 VAL A 42 0.242 3.599 2.262 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -0.434 2.257 1.308 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -0.839 3.939 0.889 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -1.188 4.874 3.825 1.00 0.00 H new ATOM 0 HG22 VAL A 42 -2.346 5.284 2.538 1.00 0.00 H new ATOM 0 HG23 VAL A 42 -2.910 4.467 4.015 1.00 0.00 H new ATOM 565 N ASP A 43 -4.821 3.325 3.458 1.00 0.00 N ATOM 566 CA ASP A 43 -5.921 3.098 4.379 1.00 0.00 C ATOM 567 C ASP A 43 -7.005 2.275 3.681 1.00 0.00 C ATOM 568 O ASP A 43 -7.418 1.231 4.185 1.00 0.00 O ATOM 569 CB ASP A 43 -6.547 4.422 4.827 1.00 0.00 C ATOM 570 CG ASP A 43 -7.674 4.290 5.852 1.00 0.00 C ATOM 571 OD1 ASP A 43 -8.663 3.599 5.522 1.00 0.00 O ATOM 572 OD2 ASP A 43 -7.523 4.883 6.942 1.00 0.00 O ATOM 0 H ASP A 43 -4.561 4.304 3.337 1.00 0.00 H new ATOM 0 HA ASP A 43 -5.528 2.572 5.249 1.00 0.00 H new ATOM 0 HB2 ASP A 43 -5.764 5.052 5.249 1.00 0.00 H new ATOM 0 HB3 ASP A 43 -6.934 4.939 3.949 1.00 0.00 H new ATOM 576 N LEU A 44 -7.436 2.776 2.533 1.00 0.00 N ATOM 577 CA LEU A 44 -8.465 2.101 1.761 1.00 0.00 C ATOM 578 C LEU A 44 -8.031 0.657 1.496 1.00 0.00 C ATOM 579 O LEU A 44 -8.792 -0.279 1.741 1.00 0.00 O ATOM 580 CB LEU A 44 -8.786 2.889 0.490 1.00 0.00 C ATOM 581 CG LEU A 44 -10.255 3.262 0.285 1.00 0.00 C ATOM 582 CD1 LEU A 44 -10.739 4.209 1.386 1.00 0.00 C ATOM 583 CD2 LEU A 44 -10.484 3.844 -1.111 1.00 0.00 C ATOM 0 H LEU A 44 -7.091 3.642 2.119 1.00 0.00 H new ATOM 0 HA LEU A 44 -9.397 2.057 2.324 1.00 0.00 H new ATOM 0 HB2 LEU A 44 -8.196 3.806 0.496 1.00 0.00 H new ATOM 0 HB3 LEU A 44 -8.457 2.304 -0.369 1.00 0.00 H new ATOM 0 HG LEU A 44 -10.851 2.352 0.356 1.00 0.00 H new ATOM 0 HD11 LEU A 44 -11.786 4.459 1.217 1.00 0.00 H new ATOM 0 HD12 LEU A 44 -10.634 3.723 2.356 1.00 0.00 H new ATOM 0 HD13 LEU A 44 -10.142 5.121 1.370 1.00 0.00 H new ATOM 0 HD21 LEU A 44 -11.537 4.101 -1.230 1.00 0.00 H new ATOM 0 HD22 LEU A 44 -9.876 4.740 -1.236 1.00 0.00 H new ATOM 0 HD23 LEU A 44 -10.203 3.107 -1.863 1.00 0.00 H new ATOM 594 N THR A 45 -6.811 0.522 0.999 1.00 0.00 N ATOM 595 CA THR A 45 -6.267 -0.792 0.697 1.00 0.00 C ATOM 596 C THR A 45 -6.598 -1.776 1.821 1.00 0.00 C ATOM 597 O THR A 45 -7.216 -2.812 1.582 1.00 0.00 O ATOM 598 CB THR A 45 -4.766 -0.637 0.448 1.00 0.00 C ATOM 599 OG1 THR A 45 -4.687 0.300 -0.623 1.00 0.00 O ATOM 600 CG2 THR A 45 -4.132 -1.907 -0.122 1.00 0.00 C ATOM 0 H THR A 45 -6.183 1.300 0.798 1.00 0.00 H new ATOM 0 HA THR A 45 -6.718 -1.210 -0.203 1.00 0.00 H new ATOM 0 HB THR A 45 -4.269 -0.371 1.381 1.00 0.00 H new ATOM 0 HG1 THR A 45 -3.945 0.919 -0.462 1.00 0.00 H new ATOM 0 HG21 THR A 45 -3.066 -1.742 -0.280 1.00 0.00 H new ATOM 0 HG22 THR A 45 -4.272 -2.730 0.579 1.00 0.00 H new ATOM 0 HG23 THR A 45 -4.605 -2.155 -1.072 1.00 0.00 H new ATOM 608 N ILE A 46 -6.170 -1.418 3.023 1.00 0.00 N ATOM 609 CA ILE A 46 -6.412 -2.257 4.184 1.00 0.00 C ATOM 610 C ILE A 46 -7.893 -2.635 4.235 1.00 0.00 C ATOM 611 O ILE A 46 -8.246 -3.800 4.052 1.00 0.00 O ATOM 612 CB ILE A 46 -5.910 -1.568 5.456 1.00 0.00 C ATOM 613 CG1 ILE A 46 -4.398 -1.739 5.611 1.00 0.00 C ATOM 614 CG2 ILE A 46 -6.673 -2.067 6.686 1.00 0.00 C ATOM 615 CD1 ILE A 46 -3.704 -0.380 5.739 1.00 0.00 C ATOM 0 H ILE A 46 -5.657 -0.558 3.218 1.00 0.00 H new ATOM 0 HA ILE A 46 -5.848 -3.186 4.107 1.00 0.00 H new ATOM 0 HB ILE A 46 -6.105 -0.499 5.367 1.00 0.00 H new ATOM 0 HG12 ILE A 46 -4.185 -2.345 6.492 1.00 0.00 H new ATOM 0 HG13 ILE A 46 -3.999 -2.276 4.751 1.00 0.00 H new ATOM 0 HG21 ILE A 46 -6.298 -1.562 7.576 1.00 0.00 H new ATOM 0 HG22 ILE A 46 -7.735 -1.852 6.567 1.00 0.00 H new ATOM 0 HG23 ILE A 46 -6.530 -3.142 6.791 1.00 0.00 H new ATOM 0 HD11 ILE A 46 -2.630 -0.529 5.848 1.00 0.00 H new ATOM 0 HD12 ILE A 46 -3.899 0.214 4.846 1.00 0.00 H new ATOM 0 HD13 ILE A 46 -4.088 0.144 6.614 1.00 0.00 H new