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+ -130:sc= -1.28 (180deg=-3.89!) USER MOD Single : A 26 HIS : no HD1:sc= -5.39! K(o=-5.4!,f=-3.3) USER MOD Single : A 33 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 38 LYS NZ :NH3+ 141:sc= -1.8! (180deg=-3.69!) USER MOD Single : A 39 THR OG1 : rot 180:sc= 0.233 USER MOD Single : A 41 CYS SG : rot 38:sc= 0.231 USER MOD Single : A 45 THR OG1 : rot -130:sc= -0.242 USER MOD ----------------------------------------------------------------- ATOM 125 N LEU A 13 3.501 5.071 -5.505 1.00 0.00 N ATOM 126 CA LEU A 13 3.090 3.682 -5.384 1.00 0.00 C ATOM 127 C LEU A 13 4.069 2.943 -4.470 1.00 0.00 C ATOM 128 O LEU A 13 3.666 2.353 -3.470 1.00 0.00 O ATOM 129 CB LEU A 13 2.940 3.046 -6.768 1.00 0.00 C ATOM 130 CG LEU A 13 1.639 2.278 -7.016 1.00 0.00 C ATOM 131 CD1 LEU A 13 1.356 2.149 -8.513 1.00 0.00 C ATOM 132 CD2 LEU A 13 1.664 0.918 -6.317 1.00 0.00 C ATOM 0 HA LEU A 13 2.107 3.614 -4.919 1.00 0.00 H new ATOM 0 HB2 LEU A 13 3.023 3.832 -7.518 1.00 0.00 H new ATOM 0 HB3 LEU A 13 3.776 2.365 -6.926 1.00 0.00 H new ATOM 0 HG LEU A 13 0.817 2.847 -6.582 1.00 0.00 H new ATOM 0 HD11 LEU A 13 0.426 1.599 -8.662 1.00 0.00 H new ATOM 0 HD12 LEU A 13 1.265 3.142 -8.953 1.00 0.00 H new ATOM 0 HD13 LEU A 13 2.175 1.613 -8.993 1.00 0.00 H new ATOM 0 HD21 LEU A 13 0.728 0.393 -6.509 1.00 0.00 H new ATOM 0 HD22 LEU A 13 2.497 0.328 -6.699 1.00 0.00 H new ATOM 0 HD23 LEU A 13 1.785 1.063 -5.243 1.00 0.00 H new ATOM 143 N ALA A 14 5.338 3.000 -4.847 1.00 0.00 N ATOM 144 CA ALA A 14 6.379 2.343 -4.075 1.00 0.00 C ATOM 145 C ALA A 14 6.141 2.600 -2.585 1.00 0.00 C ATOM 146 O ALA A 14 5.882 1.668 -1.824 1.00 0.00 O ATOM 147 CB ALA A 14 7.751 2.837 -4.540 1.00 0.00 C ATOM 0 H ALA A 14 5.669 3.491 -5.677 1.00 0.00 H new ATOM 0 HA ALA A 14 6.351 1.265 -4.233 1.00 0.00 H new ATOM 0 HB1 ALA A 14 8.531 2.344 -3.960 1.00 0.00 H new ATOM 0 HB2 ALA A 14 7.882 2.605 -5.597 1.00 0.00 H new ATOM 0 HB3 ALA A 14 7.818 3.915 -4.395 1.00 0.00 H new ATOM 153 N THR A 15 6.237 3.868 -2.214 1.00 0.00 N ATOM 154 CA THR A 15 6.035 4.259 -0.829 1.00 0.00 C ATOM 155 C THR A 15 4.832 3.524 -0.237 1.00 0.00 C ATOM 156 O THR A 15 4.912 2.981 0.864 1.00 0.00 O ATOM 157 CB THR A 15 5.899 5.782 -0.783 1.00 0.00 C ATOM 158 OG1 THR A 15 7.202 6.258 -1.108 1.00 0.00 O ATOM 159 CG2 THR A 15 5.653 6.306 0.633 1.00 0.00 C ATOM 0 H THR A 15 6.452 4.638 -2.848 1.00 0.00 H new ATOM 0 HA THR A 15 6.886 3.975 -0.210 1.00 0.00 H new ATOM 0 HB THR A 15 5.080 6.092 -1.432 1.00 0.00 H new ATOM 0 HG1 THR A 15 7.203 7.238 -1.103 1.00 0.00 H new ATOM 0 HG21 THR A 15 5.564 7.392 0.609 1.00 0.00 H new ATOM 0 HG22 THR A 15 4.732 5.875 1.025 1.00 0.00 H new ATOM 0 HG23 THR A 15 6.488 6.025 1.275 1.00 0.00 H new ATOM 167 N LEU A 16 3.744 3.528 -0.994 1.00 0.00 N ATOM 168 CA LEU A 16 2.526 2.867 -0.557 1.00 0.00 C ATOM 169 C LEU A 16 2.813 1.385 -0.316 1.00 0.00 C ATOM 170 O LEU A 16 2.690 0.900 0.808 1.00 0.00 O ATOM 171 CB LEU A 16 1.393 3.120 -1.554 1.00 0.00 C ATOM 172 CG LEU A 16 1.087 4.587 -1.865 1.00 0.00 C ATOM 173 CD1 LEU A 16 0.011 4.705 -2.945 1.00 0.00 C ATOM 174 CD2 LEU A 16 0.711 5.349 -0.593 1.00 0.00 C ATOM 0 H LEU A 16 3.681 3.978 -1.907 1.00 0.00 H new ATOM 0 HA LEU A 16 2.185 3.284 0.391 1.00 0.00 H new ATOM 0 HB2 LEU A 16 1.638 2.615 -2.488 1.00 0.00 H new ATOM 0 HB3 LEU A 16 0.486 2.654 -1.169 1.00 0.00 H new ATOM 0 HG LEU A 16 1.991 5.049 -2.261 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -0.188 5.757 -3.147 1.00 0.00 H new ATOM 0 HD12 LEU A 16 0.357 4.219 -3.857 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -0.904 4.223 -2.601 1.00 0.00 H new ATOM 0 HD21 LEU A 16 0.498 6.389 -0.841 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -0.173 4.895 -0.145 1.00 0.00 H new ATOM 0 HD23 LEU A 16 1.539 5.307 0.115 1.00 0.00 H new ATOM 185 N ALA A 17 3.191 0.706 -1.389 1.00 0.00 N ATOM 186 CA ALA A 17 3.497 -0.712 -1.307 1.00 0.00 C ATOM 187 C ALA A 17 4.256 -0.993 -0.009 1.00 0.00 C ATOM 188 O ALA A 17 4.057 -2.031 0.619 1.00 0.00 O ATOM 189 CB ALA A 17 4.287 -1.136 -2.547 1.00 0.00 C ATOM 0 H ALA A 17 3.292 1.111 -2.320 1.00 0.00 H new ATOM 0 HA ALA A 17 2.580 -1.301 -1.286 1.00 0.00 H new ATOM 0 HB1 ALA A 17 4.517 -2.200 -2.486 1.00 0.00 H new ATOM 0 HB2 ALA A 17 3.693 -0.944 -3.440 1.00 0.00 H new ATOM 0 HB3 ALA A 17 5.215 -0.567 -2.599 1.00 0.00 H new ATOM 195 N GLN A 18 5.111 -0.048 0.354 1.00 0.00 N ATOM 196 CA GLN A 18 5.902 -0.180 1.567 1.00 0.00 C ATOM 197 C GLN A 18 4.986 -0.267 2.789 1.00 0.00 C ATOM 198 O GLN A 18 5.069 -1.219 3.565 1.00 0.00 O ATOM 199 CB GLN A 18 6.891 0.979 1.705 1.00 0.00 C ATOM 200 CG GLN A 18 8.335 0.479 1.613 1.00 0.00 C ATOM 201 CD GLN A 18 9.237 1.230 2.594 1.00 0.00 C ATOM 202 OE1 GLN A 18 9.793 0.665 3.522 1.00 0.00 O ATOM 203 NE2 GLN A 18 9.354 2.529 2.338 1.00 0.00 N ATOM 0 H GLN A 18 5.274 0.812 -0.170 1.00 0.00 H new ATOM 0 HA GLN A 18 6.480 -1.102 1.503 1.00 0.00 H new ATOM 0 HB2 GLN A 18 6.706 1.715 0.923 1.00 0.00 H new ATOM 0 HB3 GLN A 18 6.736 1.483 2.659 1.00 0.00 H new ATOM 0 HG2 GLN A 18 8.368 -0.589 1.827 1.00 0.00 H new ATOM 0 HG3 GLN A 18 8.706 0.612 0.597 1.00 0.00 H new ATOM 0 HE21 GLN A 18 8.861 2.939 1.544 1.00 0.00 H new ATOM 0 HE22 GLN A 18 9.937 3.116 2.935 1.00 0.00 H new ATOM 210 N ARG A 19 4.135 0.739 2.925 1.00 0.00 N ATOM 211 CA ARG A 19 3.205 0.787 4.041 1.00 0.00 C ATOM 212 C ARG A 19 2.286 -0.436 4.019 1.00 0.00 C ATOM 213 O ARG A 19 2.358 -1.287 4.906 1.00 0.00 O ATOM 214 CB ARG A 19 2.353 2.057 3.993 1.00 0.00 C ATOM 215 CG ARG A 19 3.171 3.280 4.411 1.00 0.00 C ATOM 216 CD ARG A 19 2.427 4.102 5.466 1.00 0.00 C ATOM 217 NE ARG A 19 2.959 5.483 5.500 1.00 0.00 N ATOM 218 CZ ARG A 19 2.320 6.521 6.060 1.00 0.00 C ATOM 219 NH1 ARG A 19 1.124 6.339 6.634 1.00 0.00 N ATOM 220 NH2 ARG A 19 2.879 7.738 6.043 1.00 0.00 N ATOM 0 H ARG A 19 4.070 1.527 2.281 1.00 0.00 H new ATOM 0 HA ARG A 19 3.790 0.790 4.961 1.00 0.00 H new ATOM 0 HB2 ARG A 19 1.965 2.201 2.985 1.00 0.00 H new ATOM 0 HB3 ARG A 19 1.492 1.947 4.653 1.00 0.00 H new ATOM 0 HG2 ARG A 19 4.135 2.960 4.807 1.00 0.00 H new ATOM 0 HG3 ARG A 19 3.376 3.901 3.539 1.00 0.00 H new ATOM 0 HD2 ARG A 19 1.361 4.120 5.240 1.00 0.00 H new ATOM 0 HD3 ARG A 19 2.537 3.637 6.446 1.00 0.00 H new ATOM 0 HE ARG A 19 3.868 5.656 5.071 1.00 0.00 H new ATOM 0 HH11 ARG A 19 0.700 5.412 6.645 1.00 0.00 H new ATOM 0 HH12 ARG A 19 0.637 7.128 7.060 1.00 0.00 H new ATOM 0 HH21 ARG A 19 3.790 7.875 5.605 1.00 0.00 H new ATOM 0 HH22 ARG A 19 2.394 8.528 6.469 1.00 0.00 H new ATOM 231 N VAL A 20 1.443 -0.486 2.998 1.00 0.00 N ATOM 232 CA VAL A 20 0.511 -1.591 2.850 1.00 0.00 C ATOM 233 C VAL A 20 1.228 -2.904 3.169 1.00 0.00 C ATOM 234 O VAL A 20 0.678 -3.766 3.852 1.00 0.00 O ATOM 235 CB VAL A 20 -0.105 -1.571 1.450 1.00 0.00 C ATOM 236 CG1 VAL A 20 -1.379 -0.724 1.424 1.00 0.00 C ATOM 237 CG2 VAL A 20 0.905 -1.074 0.413 1.00 0.00 C ATOM 0 H VAL A 20 1.386 0.221 2.265 1.00 0.00 H new ATOM 0 HA VAL A 20 -0.314 -1.492 3.555 1.00 0.00 H new ATOM 0 HB VAL A 20 -0.377 -2.594 1.189 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -1.797 -0.726 0.417 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -2.107 -1.140 2.120 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -1.142 0.299 1.716 1.00 0.00 H new ATOM 0 HG21 VAL A 20 0.441 -1.070 -0.573 1.00 0.00 H new ATOM 0 HG22 VAL A 20 1.222 -0.063 0.669 1.00 0.00 H new ATOM 0 HG23 VAL A 20 1.772 -1.735 0.404 1.00 0.00 H new ATOM 247 N LYS A 21 2.446 -3.015 2.659 1.00 0.00 N ATOM 248 CA LYS A 21 3.244 -4.209 2.880 1.00 0.00 C ATOM 249 C LYS A 21 3.673 -4.265 4.348 1.00 0.00 C ATOM 250 O LYS A 21 3.647 -5.328 4.966 1.00 0.00 O ATOM 251 CB LYS A 21 4.414 -4.261 1.896 1.00 0.00 C ATOM 252 CG LYS A 21 5.237 -5.537 2.090 1.00 0.00 C ATOM 253 CD LYS A 21 4.659 -6.691 1.269 1.00 0.00 C ATOM 254 CE LYS A 21 5.656 -7.850 1.175 1.00 0.00 C ATOM 255 NZ LYS A 21 5.384 -8.671 -0.026 1.00 0.00 N ATOM 0 H LYS A 21 2.900 -2.298 2.093 1.00 0.00 H new ATOM 0 HA LYS A 21 2.653 -5.104 2.685 1.00 0.00 H new ATOM 0 HB2 LYS A 21 4.037 -4.219 0.874 1.00 0.00 H new ATOM 0 HB3 LYS A 21 5.051 -3.388 2.037 1.00 0.00 H new ATOM 0 HG2 LYS A 21 6.270 -5.356 1.793 1.00 0.00 H new ATOM 0 HG3 LYS A 21 5.251 -5.808 3.146 1.00 0.00 H new ATOM 0 HD2 LYS A 21 3.733 -7.039 1.726 1.00 0.00 H new ATOM 0 HD3 LYS A 21 4.408 -6.340 0.268 1.00 0.00 H new ATOM 0 HE2 LYS A 21 6.673 -7.460 1.134 1.00 0.00 H new ATOM 0 HE3 LYS A 21 5.588 -8.469 2.069 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 5.336 -9.674 0.243 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 4.478 -8.382 -0.446 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 6.147 -8.535 -0.720 1.00 0.00 H new ATOM 265 N GLU A 22 4.057 -3.106 4.864 1.00 0.00 N ATOM 266 CA GLU A 22 4.491 -3.010 6.248 1.00 0.00 C ATOM 267 C GLU A 22 3.365 -3.443 7.188 1.00 0.00 C ATOM 268 O GLU A 22 3.620 -3.875 8.311 1.00 0.00 O ATOM 269 CB GLU A 22 4.965 -1.593 6.576 1.00 0.00 C ATOM 270 CG GLU A 22 4.799 -1.292 8.067 1.00 0.00 C ATOM 271 CD GLU A 22 5.617 -0.063 8.472 1.00 0.00 C ATOM 272 OE1 GLU A 22 5.209 1.048 8.073 1.00 0.00 O ATOM 273 OE2 GLU A 22 6.633 -0.264 9.173 1.00 0.00 O ATOM 0 H GLU A 22 4.077 -2.226 4.349 1.00 0.00 H new ATOM 0 HA GLU A 22 5.336 -3.683 6.391 1.00 0.00 H new ATOM 0 HB2 GLU A 22 6.012 -1.481 6.293 1.00 0.00 H new ATOM 0 HB3 GLU A 22 4.397 -0.871 5.990 1.00 0.00 H new ATOM 0 HG2 GLU A 22 3.746 -1.123 8.293 1.00 0.00 H new ATOM 0 HG3 GLU A 22 5.116 -2.154 8.653 1.00 0.00 H new ATOM 278 N VAL A 23 2.141 -3.313 6.695 1.00 0.00 N ATOM 279 CA VAL A 23 0.975 -3.686 7.477 1.00 0.00 C ATOM 280 C VAL A 23 0.581 -5.126 7.143 1.00 0.00 C ATOM 281 O VAL A 23 0.166 -5.880 8.022 1.00 0.00 O ATOM 282 CB VAL A 23 -0.157 -2.686 7.237 1.00 0.00 C ATOM 283 CG1 VAL A 23 -1.402 -3.063 8.043 1.00 0.00 C ATOM 284 CG2 VAL A 23 0.293 -1.260 7.559 1.00 0.00 C ATOM 0 H VAL A 23 1.932 -2.954 5.763 1.00 0.00 H new ATOM 0 HA VAL A 23 1.202 -3.650 8.542 1.00 0.00 H new ATOM 0 HB VAL A 23 -0.418 -2.724 6.179 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -2.192 -2.336 7.854 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -1.743 -4.054 7.744 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -1.160 -3.068 9.106 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -0.531 -0.569 7.380 1.00 0.00 H new ATOM 0 HG22 VAL A 23 0.595 -1.201 8.605 1.00 0.00 H new ATOM 0 HG23 VAL A 23 1.136 -0.992 6.922 1.00 0.00 H new ATOM 294 N LEU A 24 0.726 -5.465 5.870 1.00 0.00 N ATOM 295 CA LEU A 24 0.392 -6.802 5.410 1.00 0.00 C ATOM 296 C LEU A 24 1.552 -7.358 4.582 1.00 0.00 C ATOM 297 O LEU A 24 1.606 -7.157 3.369 1.00 0.00 O ATOM 298 CB LEU A 24 -0.946 -6.793 4.666 1.00 0.00 C ATOM 299 CG LEU A 24 -2.049 -5.929 5.280 1.00 0.00 C ATOM 300 CD1 LEU A 24 -3.129 -5.602 4.246 1.00 0.00 C ATOM 301 CD2 LEU A 24 -2.634 -6.592 6.528 1.00 0.00 C ATOM 0 H LEU A 24 1.070 -4.837 5.143 1.00 0.00 H new ATOM 0 HA LEU A 24 0.256 -7.473 6.258 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -0.770 -6.451 3.646 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -1.309 -7.819 4.600 1.00 0.00 H new ATOM 0 HG LEU A 24 -1.607 -4.984 5.594 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -3.901 -4.987 4.708 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -2.683 -5.059 3.413 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -3.574 -6.527 3.879 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -3.416 -5.957 6.945 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -3.057 -7.561 6.261 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -1.847 -6.732 7.269 1.00 0.00 H new ATOM 312 N PRO A 25 2.475 -8.063 5.288 1.00 0.00 N ATOM 313 CA PRO A 25 3.632 -8.650 4.632 1.00 0.00 C ATOM 314 C PRO A 25 3.238 -9.895 3.836 1.00 0.00 C ATOM 315 O PRO A 25 3.798 -10.161 2.774 1.00 0.00 O ATOM 316 CB PRO A 25 4.612 -8.947 5.754 1.00 0.00 C ATOM 317 CG PRO A 25 3.792 -8.948 7.034 1.00 0.00 C ATOM 318 CD PRO A 25 2.444 -8.321 6.725 1.00 0.00 C ATOM 0 HA PRO A 25 4.081 -7.984 3.896 1.00 0.00 H new ATOM 0 HB2 PRO A 25 5.100 -9.910 5.602 1.00 0.00 H new ATOM 0 HB3 PRO A 25 5.399 -8.194 5.795 1.00 0.00 H new ATOM 0 HG2 PRO A 25 3.664 -9.965 7.404 1.00 0.00 H new ATOM 0 HG3 PRO A 25 4.304 -8.386 7.816 1.00 0.00 H new ATOM 0 HD2 PRO A 25 1.626 -8.991 6.989 1.00 0.00 H new ATOM 0 HD3 PRO A 25 2.297 -7.400 7.289 1.00 0.00 H new ATOM 323 N HIS A 26 2.277 -10.627 4.380 1.00 0.00 N ATOM 324 CA HIS A 26 1.801 -11.838 3.734 1.00 0.00 C ATOM 325 C HIS A 26 1.489 -11.548 2.265 1.00 0.00 C ATOM 326 O HIS A 26 2.100 -12.132 1.371 1.00 0.00 O ATOM 327 CB HIS A 26 0.606 -12.423 4.490 1.00 0.00 C ATOM 328 CG HIS A 26 -0.517 -11.439 4.718 1.00 0.00 C ATOM 329 ND1 HIS A 26 -0.554 -10.583 5.805 1.00 0.00 N ATOM 330 CD2 HIS A 26 -1.641 -11.186 3.989 1.00 0.00 C ATOM 331 CE1 HIS A 26 -1.656 -9.852 5.722 1.00 0.00 C ATOM 332 NE2 HIS A 26 -2.329 -10.227 4.598 1.00 0.00 N ATOM 0 H HIS A 26 1.815 -10.404 5.262 1.00 0.00 H new ATOM 0 HA HIS A 26 2.581 -12.599 3.760 1.00 0.00 H new ATOM 0 HB2 HIS A 26 0.220 -13.277 3.934 1.00 0.00 H new ATOM 0 HB3 HIS A 26 0.948 -12.799 5.454 1.00 0.00 H new ATOM 0 HD2 HIS A 26 -1.924 -11.681 3.072 1.00 0.00 H new ATOM 0 HE1 HIS A 26 -1.967 -9.091 6.423 1.00 0.00 H new ATOM 0 HE2 HIS A 26 -3.215 -9.836 4.277 1.00 0.00 H new ATOM 339 N VAL A 27 0.541 -10.646 2.062 1.00 0.00 N ATOM 340 CA VAL A 27 0.141 -10.272 0.716 1.00 0.00 C ATOM 341 C VAL A 27 1.388 -9.964 -0.115 1.00 0.00 C ATOM 342 O VAL A 27 2.354 -9.400 0.395 1.00 0.00 O ATOM 343 CB VAL A 27 -0.846 -9.103 0.769 1.00 0.00 C ATOM 344 CG1 VAL A 27 -0.324 -7.986 1.675 1.00 0.00 C ATOM 345 CG2 VAL A 27 -1.146 -8.575 -0.635 1.00 0.00 C ATOM 0 H VAL A 27 0.038 -10.163 2.806 1.00 0.00 H new ATOM 0 HA VAL A 27 -0.379 -11.097 0.229 1.00 0.00 H new ATOM 0 HB VAL A 27 -1.779 -9.471 1.195 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -1.044 -7.168 1.695 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -0.185 -8.372 2.685 1.00 0.00 H new ATOM 0 HG13 VAL A 27 0.629 -7.622 1.291 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -1.850 -7.745 -0.569 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -0.222 -8.231 -1.100 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -1.581 -9.372 -1.238 1.00 0.00 H new ATOM 355 N PRO A 28 1.325 -10.359 -1.415 1.00 0.00 N ATOM 356 CA PRO A 28 2.437 -10.131 -2.321 1.00 0.00 C ATOM 357 C PRO A 28 2.514 -8.660 -2.736 1.00 0.00 C ATOM 358 O PRO A 28 1.544 -7.919 -2.589 1.00 0.00 O ATOM 359 CB PRO A 28 2.187 -11.066 -3.493 1.00 0.00 C ATOM 360 CG PRO A 28 0.716 -11.440 -3.423 1.00 0.00 C ATOM 361 CD PRO A 28 0.196 -11.030 -2.054 1.00 0.00 C ATOM 0 HA PRO A 28 3.403 -10.339 -1.861 1.00 0.00 H new ATOM 0 HB2 PRO A 28 2.421 -10.577 -4.439 1.00 0.00 H new ATOM 0 HB3 PRO A 28 2.819 -11.952 -3.427 1.00 0.00 H new ATOM 0 HG2 PRO A 28 0.156 -10.936 -4.211 1.00 0.00 H new ATOM 0 HG3 PRO A 28 0.587 -12.512 -3.575 1.00 0.00 H new ATOM 0 HD2 PRO A 28 -0.663 -10.365 -2.140 1.00 0.00 H new ATOM 0 HD3 PRO A 28 -0.128 -11.897 -1.477 1.00 0.00 H new ATOM 366 N LEU A 29 3.678 -8.282 -3.245 1.00 0.00 N ATOM 367 CA LEU A 29 3.894 -6.914 -3.682 1.00 0.00 C ATOM 368 C LEU A 29 3.329 -6.737 -5.092 1.00 0.00 C ATOM 369 O LEU A 29 2.775 -5.688 -5.416 1.00 0.00 O ATOM 370 CB LEU A 29 5.374 -6.541 -3.562 1.00 0.00 C ATOM 371 CG LEU A 29 5.845 -6.106 -2.173 1.00 0.00 C ATOM 372 CD1 LEU A 29 7.371 -6.163 -2.069 1.00 0.00 C ATOM 373 CD2 LEU A 29 5.298 -4.722 -1.817 1.00 0.00 C ATOM 0 H LEU A 29 4.481 -8.900 -3.364 1.00 0.00 H new ATOM 0 HA LEU A 29 3.359 -6.219 -3.035 1.00 0.00 H new ATOM 0 HB2 LEU A 29 5.971 -7.398 -3.874 1.00 0.00 H new ATOM 0 HB3 LEU A 29 5.583 -5.734 -4.264 1.00 0.00 H new ATOM 0 HG LEU A 29 5.445 -6.808 -1.441 1.00 0.00 H new ATOM 0 HD11 LEU A 29 7.680 -5.849 -1.072 1.00 0.00 H new ATOM 0 HD12 LEU A 29 7.710 -7.183 -2.249 1.00 0.00 H new ATOM 0 HD13 LEU A 29 7.811 -5.498 -2.812 1.00 0.00 H new ATOM 0 HD21 LEU A 29 5.648 -4.437 -0.825 1.00 0.00 H new ATOM 0 HD22 LEU A 29 5.648 -3.993 -2.548 1.00 0.00 H new ATOM 0 HD23 LEU A 29 4.208 -4.749 -1.824 1.00 0.00 H new ATOM 384 N GLY A 30 3.486 -7.780 -5.893 1.00 0.00 N ATOM 385 CA GLY A 30 2.997 -7.754 -7.262 1.00 0.00 C ATOM 386 C GLY A 30 1.498 -7.453 -7.302 1.00 0.00 C ATOM 387 O GLY A 30 1.015 -6.810 -8.234 1.00 0.00 O ATOM 0 H GLY A 30 3.945 -8.649 -5.621 1.00 0.00 H new ATOM 0 HA2 GLY A 30 3.539 -6.999 -7.831 1.00 0.00 H new ATOM 0 HA3 GLY A 30 3.192 -8.714 -7.740 1.00 0.00 H new ATOM 391 N VAL A 31 0.802 -7.931 -6.281 1.00 0.00 N ATOM 392 CA VAL A 31 -0.633 -7.722 -6.188 1.00 0.00 C ATOM 393 C VAL A 31 -0.904 -6.375 -5.516 1.00 0.00 C ATOM 394 O VAL A 31 -1.753 -5.609 -5.971 1.00 0.00 O ATOM 395 CB VAL A 31 -1.287 -8.897 -5.459 1.00 0.00 C ATOM 396 CG1 VAL A 31 -1.322 -8.653 -3.949 1.00 0.00 C ATOM 397 CG2 VAL A 31 -2.691 -9.166 -6.003 1.00 0.00 C ATOM 0 H VAL A 31 1.206 -8.463 -5.510 1.00 0.00 H new ATOM 0 HA VAL A 31 -1.079 -7.685 -7.182 1.00 0.00 H new ATOM 0 HB VAL A 31 -0.681 -9.784 -5.642 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -1.792 -9.503 -3.454 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -0.305 -8.533 -3.576 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -1.894 -7.749 -3.740 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -3.134 -10.006 -5.468 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -3.311 -8.280 -5.864 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -2.630 -9.404 -7.065 1.00 0.00 H new ATOM 407 N ILE A 32 -0.167 -6.125 -4.444 1.00 0.00 N ATOM 408 CA ILE A 32 -0.317 -4.883 -3.705 1.00 0.00 C ATOM 409 C ILE A 32 -0.260 -3.704 -4.679 1.00 0.00 C ATOM 410 O ILE A 32 -1.203 -2.918 -4.764 1.00 0.00 O ATOM 411 CB ILE A 32 0.715 -4.800 -2.579 1.00 0.00 C ATOM 412 CG1 ILE A 32 0.306 -5.679 -1.394 1.00 0.00 C ATOM 413 CG2 ILE A 32 0.955 -3.349 -2.160 1.00 0.00 C ATOM 414 CD1 ILE A 32 1.522 -6.059 -0.549 1.00 0.00 C ATOM 0 H ILE A 32 0.536 -6.762 -4.069 1.00 0.00 H new ATOM 0 HA ILE A 32 -1.291 -4.847 -3.216 1.00 0.00 H new ATOM 0 HB ILE A 32 1.662 -5.187 -2.955 1.00 0.00 H new ATOM 0 HG12 ILE A 32 -0.419 -5.149 -0.777 1.00 0.00 H new ATOM 0 HG13 ILE A 32 -0.185 -6.582 -1.758 1.00 0.00 H new ATOM 0 HG21 ILE A 32 1.693 -3.319 -1.358 1.00 0.00 H new ATOM 0 HG22 ILE A 32 1.323 -2.780 -3.014 1.00 0.00 H new ATOM 0 HG23 ILE A 32 0.020 -2.912 -1.809 1.00 0.00 H new ATOM 0 HD11 ILE A 32 1.204 -6.683 0.286 1.00 0.00 H new ATOM 0 HD12 ILE A 32 2.234 -6.610 -1.163 1.00 0.00 H new ATOM 0 HD13 ILE A 32 1.996 -5.155 -0.166 1.00 0.00 H new ATOM 425 N GLN A 33 0.854 -3.619 -5.389 1.00 0.00 N ATOM 426 CA GLN A 33 1.046 -2.550 -6.354 1.00 0.00 C ATOM 427 C GLN A 33 -0.212 -2.371 -7.207 1.00 0.00 C ATOM 428 O GLN A 33 -0.857 -1.325 -7.155 1.00 0.00 O ATOM 429 CB GLN A 33 2.270 -2.817 -7.233 1.00 0.00 C ATOM 430 CG GLN A 33 3.541 -2.263 -6.586 1.00 0.00 C ATOM 431 CD GLN A 33 4.723 -2.328 -7.555 1.00 0.00 C ATOM 432 OE1 GLN A 33 5.062 -3.371 -8.093 1.00 0.00 O ATOM 433 NE2 GLN A 33 5.331 -1.161 -7.748 1.00 0.00 N ATOM 0 H GLN A 33 1.633 -4.273 -5.316 1.00 0.00 H new ATOM 0 HA GLN A 33 1.226 -1.624 -5.808 1.00 0.00 H new ATOM 0 HB2 GLN A 33 2.378 -3.889 -7.396 1.00 0.00 H new ATOM 0 HB3 GLN A 33 2.126 -2.359 -8.212 1.00 0.00 H new ATOM 0 HG2 GLN A 33 3.376 -1.231 -6.277 1.00 0.00 H new ATOM 0 HG3 GLN A 33 3.773 -2.832 -5.686 1.00 0.00 H new ATOM 0 HE21 GLN A 33 4.997 -0.326 -7.267 1.00 0.00 H new ATOM 0 HE22 GLN A 33 6.131 -1.101 -8.377 1.00 0.00 H new ATOM 440 N ARG A 34 -0.521 -3.407 -7.972 1.00 0.00 N ATOM 441 CA ARG A 34 -1.691 -3.378 -8.834 1.00 0.00 C ATOM 442 C ARG A 34 -2.940 -3.027 -8.022 1.00 0.00 C ATOM 443 O ARG A 34 -3.737 -2.187 -8.435 1.00 0.00 O ATOM 444 CB ARG A 34 -1.901 -4.727 -9.524 1.00 0.00 C ATOM 445 CG ARG A 34 -2.937 -4.616 -10.643 1.00 0.00 C ATOM 446 CD ARG A 34 -3.685 -5.937 -10.832 1.00 0.00 C ATOM 447 NE ARG A 34 -4.460 -5.904 -12.092 1.00 0.00 N ATOM 448 CZ ARG A 34 -5.135 -6.951 -12.586 1.00 0.00 C ATOM 449 NH1 ARG A 34 -5.135 -8.119 -11.929 1.00 0.00 N ATOM 450 NH2 ARG A 34 -5.811 -6.829 -13.737 1.00 0.00 N ATOM 0 H ARG A 34 0.018 -4.272 -8.013 1.00 0.00 H new ATOM 0 HA ARG A 34 -1.523 -2.616 -9.596 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -0.955 -5.081 -9.934 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -2.228 -5.466 -8.793 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -3.647 -3.823 -10.409 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -2.443 -4.337 -11.574 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -2.977 -6.766 -10.852 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -4.354 -6.110 -9.989 1.00 0.00 H new ATOM 0 HE ARG A 34 -4.482 -5.030 -12.617 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -4.621 -8.211 -11.053 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -5.649 -8.916 -12.305 1.00 0.00 H new ATOM 0 HH21 ARG A 34 -5.811 -5.940 -14.236 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -6.325 -7.626 -14.114 1.00 0.00 H new ATOM 461 N ASP A 35 -3.071 -3.690 -6.883 1.00 0.00 N ATOM 462 CA ASP A 35 -4.209 -3.460 -6.010 1.00 0.00 C ATOM 463 C ASP A 35 -4.292 -1.970 -5.669 1.00 0.00 C ATOM 464 O ASP A 35 -5.343 -1.351 -5.827 1.00 0.00 O ATOM 465 CB ASP A 35 -4.066 -4.237 -4.700 1.00 0.00 C ATOM 466 CG ASP A 35 -4.475 -5.709 -4.774 1.00 0.00 C ATOM 467 OD1 ASP A 35 -5.434 -5.996 -5.522 1.00 0.00 O ATOM 468 OD2 ASP A 35 -3.818 -6.516 -4.080 1.00 0.00 O ATOM 0 H ASP A 35 -2.408 -4.387 -6.544 1.00 0.00 H new ATOM 0 HA ASP A 35 -5.106 -3.795 -6.531 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -3.028 -4.180 -4.373 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -4.669 -3.746 -3.936 1.00 0.00 H new ATOM 472 N LEU A 36 -3.169 -1.438 -5.208 1.00 0.00 N ATOM 473 CA LEU A 36 -3.101 -0.034 -4.844 1.00 0.00 C ATOM 474 C LEU A 36 -3.773 0.805 -5.933 1.00 0.00 C ATOM 475 O LEU A 36 -4.400 1.821 -5.641 1.00 0.00 O ATOM 476 CB LEU A 36 -1.656 0.376 -4.556 1.00 0.00 C ATOM 477 CG LEU A 36 -1.153 0.113 -3.135 1.00 0.00 C ATOM 478 CD1 LEU A 36 0.364 0.291 -3.048 1.00 0.00 C ATOM 479 CD2 LEU A 36 -1.893 0.988 -2.122 1.00 0.00 C ATOM 0 H LEU A 36 -2.299 -1.955 -5.079 1.00 0.00 H new ATOM 0 HA LEU A 36 -3.649 0.146 -3.919 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -1.004 -0.150 -5.254 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -1.553 1.441 -4.765 1.00 0.00 H new ATOM 0 HG LEU A 36 -1.369 -0.925 -2.882 1.00 0.00 H new ATOM 0 HD11 LEU A 36 0.695 0.098 -2.028 1.00 0.00 H new ATOM 0 HD12 LEU A 36 0.852 -0.409 -3.726 1.00 0.00 H new ATOM 0 HD13 LEU A 36 0.627 1.311 -3.328 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -1.517 0.782 -1.120 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -1.730 2.039 -2.362 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -2.960 0.768 -2.162 1.00 0.00 H new ATOM 490 N ALA A 37 -3.618 0.347 -7.168 1.00 0.00 N ATOM 491 CA ALA A 37 -4.202 1.042 -8.302 1.00 0.00 C ATOM 492 C ALA A 37 -5.726 1.016 -8.180 1.00 0.00 C ATOM 493 O ALA A 37 -6.388 2.029 -8.406 1.00 0.00 O ATOM 494 CB ALA A 37 -3.709 0.401 -9.601 1.00 0.00 C ATOM 0 H ALA A 37 -3.097 -0.496 -7.407 1.00 0.00 H new ATOM 0 HA ALA A 37 -3.891 2.087 -8.315 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -4.147 0.922 -10.453 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -2.622 0.471 -9.652 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -4.006 -0.647 -9.625 1.00 0.00 H new ATOM 500 N LYS A 38 -6.241 -0.152 -7.826 1.00 0.00 N ATOM 501 CA LYS A 38 -7.676 -0.323 -7.672 1.00 0.00 C ATOM 502 C LYS A 38 -8.256 0.899 -6.957 1.00 0.00 C ATOM 503 O LYS A 38 -9.327 1.385 -7.319 1.00 0.00 O ATOM 504 CB LYS A 38 -7.986 -1.649 -6.974 1.00 0.00 C ATOM 505 CG LYS A 38 -7.499 -2.835 -7.810 1.00 0.00 C ATOM 506 CD LYS A 38 -8.607 -3.345 -8.735 1.00 0.00 C ATOM 507 CE LYS A 38 -8.698 -2.491 -10.002 1.00 0.00 C ATOM 508 NZ LYS A 38 -9.728 -1.440 -9.845 1.00 0.00 N ATOM 0 H LYS A 38 -5.690 -0.990 -7.641 1.00 0.00 H new ATOM 0 HA LYS A 38 -8.160 -0.382 -8.647 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -7.508 -1.669 -5.995 1.00 0.00 H new ATOM 0 HB3 LYS A 38 -9.060 -1.734 -6.807 1.00 0.00 H new ATOM 0 HG2 LYS A 38 -6.634 -2.536 -8.403 1.00 0.00 H new ATOM 0 HG3 LYS A 38 -7.171 -3.639 -7.151 1.00 0.00 H new ATOM 0 HD2 LYS A 38 -8.412 -4.383 -9.005 1.00 0.00 H new ATOM 0 HD3 LYS A 38 -9.562 -3.326 -8.210 1.00 0.00 H new ATOM 0 HE2 LYS A 38 -7.731 -2.033 -10.209 1.00 0.00 H new ATOM 0 HE3 LYS A 38 -8.941 -3.122 -10.857 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 -9.394 -0.558 -10.284 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 -10.608 -1.745 -10.307 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 -9.907 -1.277 -8.833 1.00 0.00 H new ATOM 518 N THR A 39 -7.524 1.360 -5.953 1.00 0.00 N ATOM 519 CA THR A 39 -7.954 2.515 -5.183 1.00 0.00 C ATOM 520 C THR A 39 -6.882 3.607 -5.218 1.00 0.00 C ATOM 521 O THR A 39 -6.991 4.564 -5.982 1.00 0.00 O ATOM 522 CB THR A 39 -8.294 2.042 -3.768 1.00 0.00 C ATOM 523 OG1 THR A 39 -7.229 1.155 -3.434 1.00 0.00 O ATOM 524 CG2 THR A 39 -9.540 1.156 -3.731 1.00 0.00 C ATOM 0 H THR A 39 -6.637 0.955 -5.655 1.00 0.00 H new ATOM 0 HA THR A 39 -8.848 2.966 -5.613 1.00 0.00 H new ATOM 0 HB THR A 39 -8.444 2.907 -3.122 1.00 0.00 H new ATOM 0 HG1 THR A 39 -7.368 0.802 -2.530 1.00 0.00 H new ATOM 0 HG21 THR A 39 -9.737 0.848 -2.704 1.00 0.00 H new ATOM 0 HG22 THR A 39 -10.395 1.714 -4.113 1.00 0.00 H new ATOM 0 HG23 THR A 39 -9.377 0.274 -4.350 1.00 0.00 H new ATOM 532 N GLY A 40 -5.872 3.426 -4.380 1.00 0.00 N ATOM 533 CA GLY A 40 -4.781 4.384 -4.305 1.00 0.00 C ATOM 534 C GLY A 40 -4.713 5.029 -2.919 1.00 0.00 C ATOM 535 O GLY A 40 -4.395 6.210 -2.796 1.00 0.00 O ATOM 0 H GLY A 40 -5.786 2.631 -3.747 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -3.837 3.884 -4.524 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -4.917 5.155 -5.063 1.00 0.00 H new ATOM 539 N CYS A 41 -5.016 4.224 -1.911 1.00 0.00 N ATOM 540 CA CYS A 41 -4.992 4.702 -0.539 1.00 0.00 C ATOM 541 C CYS A 41 -4.730 3.507 0.380 1.00 0.00 C ATOM 542 O CYS A 41 -5.552 2.596 0.471 1.00 0.00 O ATOM 543 CB CYS A 41 -6.286 5.431 -0.172 1.00 0.00 C ATOM 544 SG CYS A 41 -6.047 7.240 -0.318 1.00 0.00 S ATOM 0 H CYS A 41 -5.279 3.244 -2.017 1.00 0.00 H new ATOM 0 HA CYS A 41 -4.193 5.434 -0.419 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -7.094 5.108 -0.829 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -6.581 5.176 0.846 1.00 0.00 H new ATOM 0 HG CYS A 41 -5.303 7.497 -1.352 1.00 0.00 H new ATOM 549 N VAL A 42 -3.581 3.549 1.039 1.00 0.00 N ATOM 550 CA VAL A 42 -3.201 2.482 1.948 1.00 0.00 C ATOM 551 C VAL A 42 -4.419 2.062 2.774 1.00 0.00 C ATOM 552 O VAL A 42 -4.784 0.888 2.795 1.00 0.00 O ATOM 553 CB VAL A 42 -2.018 2.926 2.811 1.00 0.00 C ATOM 554 CG1 VAL A 42 -0.743 3.047 1.974 1.00 0.00 C ATOM 555 CG2 VAL A 42 -2.328 4.240 3.531 1.00 0.00 C ATOM 0 H VAL A 42 -2.901 4.305 0.961 1.00 0.00 H new ATOM 0 HA VAL A 42 -2.869 1.606 1.390 1.00 0.00 H new ATOM 0 HB VAL A 42 -1.850 2.160 3.568 1.00 0.00 H new ATOM 0 HG11 VAL A 42 0.082 3.364 2.612 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -0.507 2.080 1.529 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -0.895 3.783 1.184 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -1.471 4.533 4.137 1.00 0.00 H new ATOM 0 HG22 VAL A 42 -2.536 5.018 2.796 1.00 0.00 H new ATOM 0 HG23 VAL A 42 -3.198 4.106 4.173 1.00 0.00 H new ATOM 565 N ASP A 43 -5.014 3.045 3.433 1.00 0.00 N ATOM 566 CA ASP A 43 -6.183 2.792 4.258 1.00 0.00 C ATOM 567 C ASP A 43 -7.203 1.984 3.454 1.00 0.00 C ATOM 568 O ASP A 43 -7.702 0.963 3.927 1.00 0.00 O ATOM 569 CB ASP A 43 -6.849 4.102 4.686 1.00 0.00 C ATOM 570 CG ASP A 43 -6.597 4.511 6.139 1.00 0.00 C ATOM 571 OD1 ASP A 43 -5.946 3.714 6.848 1.00 0.00 O ATOM 572 OD2 ASP A 43 -7.061 5.612 6.506 1.00 0.00 O ATOM 0 H ASP A 43 -4.709 4.018 3.413 1.00 0.00 H new ATOM 0 HA ASP A 43 -5.859 2.246 5.144 1.00 0.00 H new ATOM 0 HB2 ASP A 43 -6.497 4.901 4.033 1.00 0.00 H new ATOM 0 HB3 ASP A 43 -7.924 4.013 4.531 1.00 0.00 H new ATOM 576 N LEU A 44 -7.484 2.470 2.255 1.00 0.00 N ATOM 577 CA LEU A 44 -8.436 1.805 1.381 1.00 0.00 C ATOM 578 C LEU A 44 -8.026 0.341 1.207 1.00 0.00 C ATOM 579 O LEU A 44 -8.787 -0.565 1.543 1.00 0.00 O ATOM 580 CB LEU A 44 -8.574 2.566 0.061 1.00 0.00 C ATOM 581 CG LEU A 44 -9.700 3.599 -0.003 1.00 0.00 C ATOM 582 CD1 LEU A 44 -9.531 4.664 1.081 1.00 0.00 C ATOM 583 CD2 LEU A 44 -9.802 4.214 -1.400 1.00 0.00 C ATOM 0 H LEU A 44 -7.069 3.317 1.867 1.00 0.00 H new ATOM 0 HA LEU A 44 -9.430 1.807 1.829 1.00 0.00 H new ATOM 0 HB2 LEU A 44 -7.631 3.073 -0.144 1.00 0.00 H new ATOM 0 HB3 LEU A 44 -8.727 1.841 -0.739 1.00 0.00 H new ATOM 0 HG LEU A 44 -10.642 3.088 0.193 1.00 0.00 H new ATOM 0 HD11 LEU A 44 -10.345 5.385 1.012 1.00 0.00 H new ATOM 0 HD12 LEU A 44 -9.548 4.190 2.062 1.00 0.00 H new ATOM 0 HD13 LEU A 44 -8.579 5.177 0.942 1.00 0.00 H new ATOM 0 HD21 LEU A 44 -10.610 4.945 -1.418 1.00 0.00 H new ATOM 0 HD22 LEU A 44 -8.862 4.706 -1.650 1.00 0.00 H new ATOM 0 HD23 LEU A 44 -10.006 3.430 -2.129 1.00 0.00 H new ATOM 594 N THR A 45 -6.824 0.155 0.683 1.00 0.00 N ATOM 595 CA THR A 45 -6.303 -1.183 0.459 1.00 0.00 C ATOM 596 C THR A 45 -6.688 -2.105 1.620 1.00 0.00 C ATOM 597 O THR A 45 -7.310 -3.145 1.411 1.00 0.00 O ATOM 598 CB THR A 45 -4.793 -1.074 0.246 1.00 0.00 C ATOM 599 OG1 THR A 45 -4.666 -0.527 -1.064 1.00 0.00 O ATOM 600 CG2 THR A 45 -4.114 -2.441 0.146 1.00 0.00 C ATOM 0 H THR A 45 -6.195 0.909 0.407 1.00 0.00 H new ATOM 0 HA THR A 45 -6.739 -1.633 -0.433 1.00 0.00 H new ATOM 0 HB THR A 45 -4.351 -0.509 1.067 1.00 0.00 H new ATOM 0 HG1 THR A 45 -4.035 -1.067 -1.584 1.00 0.00 H new ATOM 0 HG21 THR A 45 -3.043 -2.305 -0.005 1.00 0.00 H new ATOM 0 HG22 THR A 45 -4.283 -2.999 1.067 1.00 0.00 H new ATOM 0 HG23 THR A 45 -4.532 -2.994 -0.695 1.00 0.00 H new ATOM 608 N ILE A 46 -6.301 -1.688 2.817 1.00 0.00 N ATOM 609 CA ILE A 46 -6.597 -2.464 4.010 1.00 0.00 C ATOM 610 C ILE A 46 -8.069 -2.882 3.988 1.00 0.00 C ATOM 611 O ILE A 46 -8.382 -4.067 4.080 1.00 0.00 O ATOM 612 CB ILE A 46 -6.196 -1.688 5.266 1.00 0.00 C ATOM 613 CG1 ILE A 46 -4.693 -1.803 5.525 1.00 0.00 C ATOM 614 CG2 ILE A 46 -7.022 -2.134 6.474 1.00 0.00 C ATOM 615 CD1 ILE A 46 -4.042 -0.419 5.600 1.00 0.00 C ATOM 0 H ILE A 46 -5.786 -0.824 2.986 1.00 0.00 H new ATOM 0 HA ILE A 46 -6.006 -3.379 4.027 1.00 0.00 H new ATOM 0 HB ILE A 46 -6.414 -0.633 5.099 1.00 0.00 H new ATOM 0 HG12 ILE A 46 -4.521 -2.341 6.457 1.00 0.00 H new ATOM 0 HG13 ILE A 46 -4.227 -2.386 4.730 1.00 0.00 H new ATOM 0 HG21 ILE A 46 -6.717 -1.567 7.353 1.00 0.00 H new ATOM 0 HG22 ILE A 46 -8.079 -1.957 6.277 1.00 0.00 H new ATOM 0 HG23 ILE A 46 -6.859 -3.197 6.654 1.00 0.00 H new ATOM 0 HD11 ILE A 46 -2.973 -0.529 5.785 1.00 0.00 H new ATOM 0 HD12 ILE A 46 -4.195 0.107 4.657 1.00 0.00 H new ATOM 0 HD13 ILE A 46 -4.494 0.152 6.411 1.00 0.00 H new