USER MOD reduce.3.24.130724 H: found=0, std=0, add=337, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 337 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 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 GLN : amide:sc= 0.301 K(o=0.3,f=-3.7!) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 THR OG1 : rot 120:sc= -1.02! USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 LYS NZ :NH3+ 149:sc= -0.0982 (180deg=-0.671) USER MOD Single : A 35 ASN : amide:sc= -0.606 K(o=-0.61,f=-1.9) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 THR OG1 : rot 180:sc= 0.00879 USER MOD Single : A 44 THR OG1 : rot 180:sc= 0 USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 145 N LEU A 9 -0.534 12.860 -4.417 1.00 0.00 N ATOM 146 CA LEU A 9 -0.740 11.597 -3.714 1.00 0.00 C ATOM 147 C LEU A 9 -1.265 10.526 -4.669 1.00 0.00 C ATOM 148 O LEU A 9 -0.993 9.339 -4.492 1.00 0.00 O ATOM 149 CB LEU A 9 -1.720 11.772 -2.545 1.00 0.00 C ATOM 150 CG LEU A 9 -1.813 13.183 -1.959 1.00 0.00 C ATOM 151 CD1 LEU A 9 -2.718 13.187 -0.737 1.00 0.00 C ATOM 152 CD2 LEU A 9 -0.430 13.706 -1.600 1.00 0.00 C ATOM 0 HA LEU A 9 0.224 11.278 -3.318 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -2.713 11.472 -2.880 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -1.432 11.086 -1.748 1.00 0.00 H new ATOM 0 HG LEU A 9 -2.243 13.843 -2.712 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -2.775 14.197 -0.330 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -3.716 12.853 -1.022 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -2.312 12.514 0.018 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -0.517 14.710 -1.185 1.00 0.00 H new ATOM 0 HD22 LEU A 9 0.028 13.047 -0.862 1.00 0.00 H new ATOM 0 HD23 LEU A 9 0.191 13.736 -2.495 1.00 0.00 H new ATOM 164 N LYS A 10 -2.027 10.957 -5.674 1.00 0.00 N ATOM 165 CA LYS A 10 -2.607 10.047 -6.662 1.00 0.00 C ATOM 166 C LYS A 10 -1.617 8.960 -7.081 1.00 0.00 C ATOM 167 O LYS A 10 -1.934 7.772 -7.038 1.00 0.00 O ATOM 168 CB LYS A 10 -3.068 10.828 -7.893 1.00 0.00 C ATOM 169 CG LYS A 10 -4.469 11.404 -7.759 1.00 0.00 C ATOM 170 CD LYS A 10 -4.436 12.898 -7.477 1.00 0.00 C ATOM 171 CE LYS A 10 -4.475 13.712 -8.762 1.00 0.00 C ATOM 172 NZ LYS A 10 -5.529 14.764 -8.721 1.00 0.00 N ATOM 0 H LYS A 10 -2.258 11.939 -5.826 1.00 0.00 H new ATOM 0 HA LYS A 10 -3.464 9.560 -6.196 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -2.366 11.641 -8.081 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -3.036 10.172 -8.763 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -5.028 11.219 -8.676 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -4.998 10.893 -6.954 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -5.284 13.169 -6.848 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -3.533 13.143 -6.918 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -3.503 14.178 -8.926 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -4.657 13.048 -9.607 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -5.523 15.296 -9.614 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -6.459 14.318 -8.590 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -5.341 15.413 -7.930 1.00 0.00 H new ATOM 186 N GLN A 11 -0.417 9.366 -7.481 1.00 0.00 N ATOM 187 CA GLN A 11 0.605 8.411 -7.899 1.00 0.00 C ATOM 188 C GLN A 11 0.761 7.301 -6.861 1.00 0.00 C ATOM 189 O GLN A 11 0.986 6.139 -7.203 1.00 0.00 O ATOM 190 CB GLN A 11 1.944 9.120 -8.113 1.00 0.00 C ATOM 191 CG GLN A 11 2.314 10.076 -6.990 1.00 0.00 C ATOM 192 CD GLN A 11 3.654 9.747 -6.361 1.00 0.00 C ATOM 193 OE1 GLN A 11 3.803 9.775 -5.139 1.00 0.00 O ATOM 194 NE2 GLN A 11 4.638 9.431 -7.195 1.00 0.00 N ATOM 0 H GLN A 11 -0.128 10.343 -7.525 1.00 0.00 H new ATOM 0 HA GLN A 11 0.289 7.965 -8.842 1.00 0.00 H new ATOM 0 HB2 GLN A 11 2.730 8.371 -8.215 1.00 0.00 H new ATOM 0 HB3 GLN A 11 1.907 9.673 -9.052 1.00 0.00 H new ATOM 0 HG2 GLN A 11 2.339 11.094 -7.378 1.00 0.00 H new ATOM 0 HG3 GLN A 11 1.540 10.047 -6.223 1.00 0.00 H new ATOM 0 HE21 GLN A 11 4.470 9.420 -8.201 1.00 0.00 H new ATOM 0 HE22 GLN A 11 5.562 9.199 -6.830 1.00 0.00 H new ATOM 203 N ALA A 12 0.630 7.672 -5.592 1.00 0.00 N ATOM 204 CA ALA A 12 0.747 6.717 -4.501 1.00 0.00 C ATOM 205 C ALA A 12 -0.583 6.020 -4.231 1.00 0.00 C ATOM 206 O ALA A 12 -0.621 4.827 -3.934 1.00 0.00 O ATOM 207 CB ALA A 12 1.247 7.412 -3.247 1.00 0.00 C ATOM 0 H ALA A 12 0.442 8.630 -5.295 1.00 0.00 H new ATOM 0 HA ALA A 12 1.469 5.955 -4.794 1.00 0.00 H new ATOM 0 HB1 ALA A 12 1.330 6.687 -2.438 1.00 0.00 H new ATOM 0 HB2 ALA A 12 2.225 7.853 -3.441 1.00 0.00 H new ATOM 0 HB3 ALA A 12 0.545 8.196 -2.961 1.00 0.00 H new ATOM 213 N LYS A 13 -1.679 6.765 -4.343 1.00 0.00 N ATOM 214 CA LYS A 13 -3.001 6.201 -4.120 1.00 0.00 C ATOM 215 C LYS A 13 -3.235 5.053 -5.096 1.00 0.00 C ATOM 216 O LYS A 13 -3.841 4.038 -4.751 1.00 0.00 O ATOM 217 CB LYS A 13 -4.081 7.291 -4.250 1.00 0.00 C ATOM 218 CG LYS A 13 -5.279 6.899 -5.102 1.00 0.00 C ATOM 219 CD LYS A 13 -4.952 6.976 -6.584 1.00 0.00 C ATOM 220 CE LYS A 13 -5.809 8.011 -7.295 1.00 0.00 C ATOM 221 NZ LYS A 13 -5.631 7.958 -8.773 1.00 0.00 N ATOM 0 H LYS A 13 -1.676 7.756 -4.586 1.00 0.00 H new ATOM 0 HA LYS A 13 -3.064 5.805 -3.106 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -4.432 7.556 -3.253 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -3.626 8.185 -4.676 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -5.592 5.886 -4.849 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -6.118 7.557 -4.878 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -3.899 7.226 -6.712 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -5.106 5.999 -7.042 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -6.858 7.845 -7.049 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -5.551 9.006 -6.934 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -6.232 8.679 -9.221 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -4.635 8.142 -9.010 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -5.901 7.016 -9.122 1.00 0.00 H new ATOM 235 N GLU A 14 -2.730 5.219 -6.315 1.00 0.00 N ATOM 236 CA GLU A 14 -2.857 4.199 -7.345 1.00 0.00 C ATOM 237 C GLU A 14 -1.853 3.080 -7.086 1.00 0.00 C ATOM 238 O GLU A 14 -2.112 1.914 -7.383 1.00 0.00 O ATOM 239 CB GLU A 14 -2.634 4.818 -8.735 1.00 0.00 C ATOM 240 CG GLU A 14 -2.377 3.807 -9.849 1.00 0.00 C ATOM 241 CD GLU A 14 -1.865 4.461 -11.117 1.00 0.00 C ATOM 242 OE1 GLU A 14 -0.716 4.951 -11.110 1.00 0.00 O ATOM 243 OE2 GLU A 14 -2.614 4.484 -12.116 1.00 0.00 O ATOM 0 H GLU A 14 -2.227 6.055 -6.612 1.00 0.00 H new ATOM 0 HA GLU A 14 -3.863 3.781 -7.315 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -3.509 5.413 -8.997 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -1.787 5.502 -8.681 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -1.652 3.069 -9.506 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -3.300 3.269 -10.068 1.00 0.00 H new ATOM 250 N GLU A 15 -0.708 3.449 -6.516 1.00 0.00 N ATOM 251 CA GLU A 15 0.341 2.485 -6.198 1.00 0.00 C ATOM 252 C GLU A 15 -0.220 1.334 -5.367 1.00 0.00 C ATOM 253 O GLU A 15 -0.008 0.161 -5.679 1.00 0.00 O ATOM 254 CB GLU A 15 1.459 3.180 -5.420 1.00 0.00 C ATOM 255 CG GLU A 15 2.642 3.582 -6.278 1.00 0.00 C ATOM 256 CD GLU A 15 3.267 2.405 -7.002 1.00 0.00 C ATOM 257 OE1 GLU A 15 3.966 1.607 -6.342 1.00 0.00 O ATOM 258 OE2 GLU A 15 3.057 2.281 -8.226 1.00 0.00 O ATOM 0 H GLU A 15 -0.483 4.412 -6.265 1.00 0.00 H new ATOM 0 HA GLU A 15 0.737 2.082 -7.130 1.00 0.00 H new ATOM 0 HB2 GLU A 15 1.054 4.069 -4.936 1.00 0.00 H new ATOM 0 HB3 GLU A 15 1.805 2.516 -4.628 1.00 0.00 H new ATOM 0 HG2 GLU A 15 2.320 4.324 -7.009 1.00 0.00 H new ATOM 0 HG3 GLU A 15 3.395 4.059 -5.651 1.00 0.00 H new ATOM 265 N ALA A 16 -0.945 1.685 -4.311 1.00 0.00 N ATOM 266 CA ALA A 16 -1.543 0.693 -3.429 1.00 0.00 C ATOM 267 C ALA A 16 -2.773 0.060 -4.066 1.00 0.00 C ATOM 268 O ALA A 16 -3.012 -1.137 -3.919 1.00 0.00 O ATOM 269 CB ALA A 16 -1.904 1.330 -2.097 1.00 0.00 C ATOM 0 H ALA A 16 -1.132 2.652 -4.045 1.00 0.00 H new ATOM 0 HA ALA A 16 -0.811 -0.097 -3.259 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -2.351 0.580 -1.444 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -1.004 1.729 -1.629 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -2.616 2.138 -2.261 1.00 0.00 H new ATOM 275 N ILE A 17 -3.550 0.872 -4.774 1.00 0.00 N ATOM 276 CA ILE A 17 -4.755 0.388 -5.434 1.00 0.00 C ATOM 277 C ILE A 17 -4.416 -0.715 -6.435 1.00 0.00 C ATOM 278 O ILE A 17 -5.025 -1.785 -6.424 1.00 0.00 O ATOM 279 CB ILE A 17 -5.503 1.545 -6.146 1.00 0.00 C ATOM 280 CG1 ILE A 17 -6.337 2.332 -5.134 1.00 0.00 C ATOM 281 CG2 ILE A 17 -6.388 1.038 -7.287 1.00 0.00 C ATOM 282 CD1 ILE A 17 -7.095 3.492 -5.743 1.00 0.00 C ATOM 0 H ILE A 17 -3.367 1.867 -4.905 1.00 0.00 H new ATOM 0 HA ILE A 17 -5.412 -0.025 -4.668 1.00 0.00 H new ATOM 0 HB ILE A 17 -4.753 2.203 -6.585 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -7.047 1.656 -4.657 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -5.680 2.710 -4.350 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -6.893 1.881 -7.758 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -5.771 0.526 -8.026 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -7.131 0.345 -6.891 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -7.664 4.003 -4.966 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -6.390 4.190 -6.195 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -7.778 3.120 -6.507 1.00 0.00 H new ATOM 294 N LYS A 18 -3.436 -0.450 -7.294 1.00 0.00 N ATOM 295 CA LYS A 18 -3.016 -1.425 -8.296 1.00 0.00 C ATOM 296 C LYS A 18 -2.496 -2.694 -7.627 1.00 0.00 C ATOM 297 O LYS A 18 -2.786 -3.806 -8.068 1.00 0.00 O ATOM 298 CB LYS A 18 -1.934 -0.828 -9.198 1.00 0.00 C ATOM 299 CG LYS A 18 -2.462 0.208 -10.177 1.00 0.00 C ATOM 300 CD LYS A 18 -2.841 -0.423 -11.507 1.00 0.00 C ATOM 301 CE LYS A 18 -3.745 0.489 -12.319 1.00 0.00 C ATOM 302 NZ LYS A 18 -4.802 -0.273 -13.040 1.00 0.00 N ATOM 0 H LYS A 18 -2.919 0.429 -7.317 1.00 0.00 H new ATOM 0 HA LYS A 18 -3.882 -1.683 -8.906 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -1.166 -0.369 -8.575 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -1.454 -1.632 -9.756 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -3.332 0.705 -9.748 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -1.705 0.975 -10.340 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -1.938 -0.643 -12.077 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -3.345 -1.373 -11.330 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -4.211 1.219 -11.658 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -3.146 1.047 -13.038 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -5.397 0.386 -13.582 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -4.358 -0.953 -13.690 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -5.391 -0.785 -12.353 1.00 0.00 H new ATOM 316 N GLU A 19 -1.723 -2.518 -6.561 1.00 0.00 N ATOM 317 CA GLU A 19 -1.160 -3.643 -5.831 1.00 0.00 C ATOM 318 C GLU A 19 -2.232 -4.376 -5.032 1.00 0.00 C ATOM 319 O GLU A 19 -2.166 -5.593 -4.857 1.00 0.00 O ATOM 320 CB GLU A 19 -0.061 -3.149 -4.893 1.00 0.00 C ATOM 321 CG GLU A 19 1.006 -2.335 -5.601 1.00 0.00 C ATOM 322 CD GLU A 19 2.148 -3.190 -6.115 1.00 0.00 C ATOM 323 OE1 GLU A 19 2.567 -4.116 -5.390 1.00 0.00 O ATOM 324 OE2 GLU A 19 2.623 -2.933 -7.241 1.00 0.00 O ATOM 0 H GLU A 19 -1.473 -1.604 -6.184 1.00 0.00 H new ATOM 0 HA GLU A 19 -0.740 -4.343 -6.553 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -0.509 -2.543 -4.106 1.00 0.00 H new ATOM 0 HB3 GLU A 19 0.407 -4.006 -4.408 1.00 0.00 H new ATOM 0 HG2 GLU A 19 0.554 -1.799 -6.436 1.00 0.00 H new ATOM 0 HG3 GLU A 19 1.399 -1.584 -4.916 1.00 0.00 H new ATOM 331 N LEU A 20 -3.210 -3.627 -4.534 1.00 0.00 N ATOM 332 CA LEU A 20 -4.278 -4.215 -3.738 1.00 0.00 C ATOM 333 C LEU A 20 -5.113 -5.201 -4.551 1.00 0.00 C ATOM 334 O LEU A 20 -5.423 -6.293 -4.080 1.00 0.00 O ATOM 335 CB LEU A 20 -5.174 -3.124 -3.145 1.00 0.00 C ATOM 336 CG LEU A 20 -5.019 -2.904 -1.636 1.00 0.00 C ATOM 337 CD1 LEU A 20 -3.630 -2.390 -1.310 1.00 0.00 C ATOM 338 CD2 LEU A 20 -6.071 -1.930 -1.136 1.00 0.00 C ATOM 0 H LEU A 20 -3.284 -2.618 -4.667 1.00 0.00 H new ATOM 0 HA LEU A 20 -3.809 -4.768 -2.924 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -4.964 -2.185 -3.657 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -6.214 -3.376 -3.355 1.00 0.00 H new ATOM 0 HG LEU A 20 -5.158 -3.861 -1.133 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -3.541 -2.240 -0.234 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -2.887 -3.117 -1.638 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -3.463 -1.443 -1.823 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -5.950 -1.783 -0.063 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -5.956 -0.975 -1.649 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -7.064 -2.332 -1.337 1.00 0.00 H new ATOM 350 N VAL A 21 -5.477 -4.818 -5.768 1.00 0.00 N ATOM 351 CA VAL A 21 -6.277 -5.693 -6.626 1.00 0.00 C ATOM 352 C VAL A 21 -5.446 -6.874 -7.117 1.00 0.00 C ATOM 353 O VAL A 21 -5.969 -7.963 -7.349 1.00 0.00 O ATOM 354 CB VAL A 21 -6.872 -4.948 -7.853 1.00 0.00 C ATOM 355 CG1 VAL A 21 -8.264 -4.425 -7.532 1.00 0.00 C ATOM 356 CG2 VAL A 21 -5.966 -3.812 -8.306 1.00 0.00 C ATOM 0 H VAL A 21 -5.236 -3.918 -6.183 1.00 0.00 H new ATOM 0 HA VAL A 21 -7.105 -6.047 -6.012 1.00 0.00 H new ATOM 0 HB VAL A 21 -6.946 -5.661 -8.674 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -8.667 -3.906 -8.401 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -8.916 -5.260 -7.274 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -8.208 -3.734 -6.691 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -6.412 -3.312 -9.166 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -5.845 -3.097 -7.493 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -4.991 -4.213 -8.584 1.00 0.00 H new ATOM 366 N ASP A 22 -4.146 -6.645 -7.278 1.00 0.00 N ATOM 367 CA ASP A 22 -3.231 -7.681 -7.747 1.00 0.00 C ATOM 368 C ASP A 22 -3.091 -8.819 -6.735 1.00 0.00 C ATOM 369 O ASP A 22 -2.743 -9.941 -7.103 1.00 0.00 O ATOM 370 CB ASP A 22 -1.856 -7.076 -8.039 1.00 0.00 C ATOM 371 CG ASP A 22 -1.057 -7.905 -9.025 1.00 0.00 C ATOM 372 OD1 ASP A 22 -1.468 -7.988 -10.202 1.00 0.00 O ATOM 373 OD2 ASP A 22 -0.019 -8.471 -8.621 1.00 0.00 O ATOM 0 H ASP A 22 -3.701 -5.747 -7.090 1.00 0.00 H new ATOM 0 HA ASP A 22 -3.651 -8.098 -8.662 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -1.982 -6.068 -8.434 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -1.297 -6.985 -7.108 1.00 0.00 H new ATOM 378 N ALA A 23 -3.348 -8.530 -5.461 1.00 0.00 N ATOM 379 CA ALA A 23 -3.229 -9.550 -4.414 1.00 0.00 C ATOM 380 C ALA A 23 -4.435 -9.544 -3.474 1.00 0.00 C ATOM 381 O ALA A 23 -5.070 -8.512 -3.270 1.00 0.00 O ATOM 382 CB ALA A 23 -1.937 -9.351 -3.623 1.00 0.00 C ATOM 0 H ALA A 23 -3.637 -7.610 -5.128 1.00 0.00 H new ATOM 0 HA ALA A 23 -3.201 -10.523 -4.905 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -1.863 -10.115 -2.849 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -1.083 -9.431 -4.295 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -1.943 -8.365 -3.159 1.00 0.00 H new ATOM 388 N GLY A 24 -4.741 -10.704 -2.909 1.00 0.00 N ATOM 389 CA GLY A 24 -5.870 -10.815 -1.994 1.00 0.00 C ATOM 390 C GLY A 24 -5.643 -10.063 -0.695 1.00 0.00 C ATOM 391 O GLY A 24 -5.499 -10.675 0.370 1.00 0.00 O ATOM 0 H GLY A 24 -4.230 -11.573 -3.065 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -6.767 -10.431 -2.480 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -6.053 -11.867 -1.774 1.00 0.00 H new ATOM 395 N THR A 25 -5.616 -8.741 -0.782 1.00 0.00 N ATOM 396 CA THR A 25 -5.405 -7.886 0.381 1.00 0.00 C ATOM 397 C THR A 25 -6.714 -7.206 0.798 1.00 0.00 C ATOM 398 O THR A 25 -7.800 -7.643 0.413 1.00 0.00 O ATOM 399 CB THR A 25 -4.342 -6.848 0.060 1.00 0.00 C ATOM 400 OG1 THR A 25 -4.288 -5.840 1.054 1.00 0.00 O ATOM 401 CG2 THR A 25 -4.566 -6.170 -1.266 1.00 0.00 C ATOM 0 H THR A 25 -5.739 -8.231 -1.657 1.00 0.00 H new ATOM 0 HA THR A 25 -5.066 -8.499 1.216 1.00 0.00 H new ATOM 0 HB THR A 25 -3.404 -7.402 0.023 1.00 0.00 H new ATOM 0 HG1 THR A 25 -3.395 -5.826 1.458 1.00 0.00 H new ATOM 0 HG21 THR A 25 -3.775 -5.440 -1.440 1.00 0.00 H new ATOM 0 HG22 THR A 25 -4.554 -6.915 -2.062 1.00 0.00 H new ATOM 0 HG23 THR A 25 -5.531 -5.664 -1.257 1.00 0.00 H new ATOM 409 N ALA A 26 -6.604 -6.137 1.584 1.00 0.00 N ATOM 410 CA ALA A 26 -7.774 -5.398 2.047 1.00 0.00 C ATOM 411 C ALA A 26 -7.874 -4.046 1.342 1.00 0.00 C ATOM 412 O ALA A 26 -6.868 -3.486 0.920 1.00 0.00 O ATOM 413 CB ALA A 26 -7.714 -5.203 3.550 1.00 0.00 C ATOM 0 H ALA A 26 -5.714 -5.763 1.914 1.00 0.00 H new ATOM 0 HA ALA A 26 -8.663 -5.979 1.804 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -8.593 -4.650 3.881 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -7.690 -6.175 4.042 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -6.815 -4.643 3.809 1.00 0.00 H new ATOM 419 N GLU A 27 -9.095 -3.538 1.212 1.00 0.00 N ATOM 420 CA GLU A 27 -9.341 -2.261 0.555 1.00 0.00 C ATOM 421 C GLU A 27 -8.998 -1.081 1.461 1.00 0.00 C ATOM 422 O GLU A 27 -8.540 -0.032 0.994 1.00 0.00 O ATOM 423 CB GLU A 27 -10.806 -2.165 0.118 1.00 0.00 C ATOM 424 CG GLU A 27 -11.792 -2.577 1.197 1.00 0.00 C ATOM 425 CD GLU A 27 -12.861 -1.529 1.440 1.00 0.00 C ATOM 426 OE1 GLU A 27 -12.567 -0.330 1.277 1.00 0.00 O ATOM 427 OE2 GLU A 27 -13.995 -1.911 1.796 1.00 0.00 O ATOM 0 H GLU A 27 -9.937 -3.998 1.557 1.00 0.00 H new ATOM 0 HA GLU A 27 -8.692 -2.214 -0.320 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -11.019 -1.140 -0.185 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -10.957 -2.794 -0.759 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -12.267 -3.516 0.911 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -11.252 -2.763 2.126 1.00 0.00 H new ATOM 434 N LYS A 28 -9.231 -1.252 2.758 1.00 0.00 N ATOM 435 CA LYS A 28 -8.957 -0.198 3.735 1.00 0.00 C ATOM 436 C LYS A 28 -7.590 0.442 3.499 1.00 0.00 C ATOM 437 O LYS A 28 -7.388 1.619 3.796 1.00 0.00 O ATOM 438 CB LYS A 28 -9.025 -0.746 5.161 1.00 0.00 C ATOM 439 CG LYS A 28 -10.205 -1.680 5.413 1.00 0.00 C ATOM 440 CD LYS A 28 -11.513 -1.060 4.939 1.00 0.00 C ATOM 441 CE LYS A 28 -12.711 -1.781 5.538 1.00 0.00 C ATOM 442 NZ LYS A 28 -12.885 -3.149 4.970 1.00 0.00 N ATOM 0 H LYS A 28 -9.609 -2.110 3.160 1.00 0.00 H new ATOM 0 HA LYS A 28 -9.724 0.566 3.607 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -8.100 -1.280 5.378 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -9.082 0.090 5.858 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -10.040 -2.625 4.896 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -10.272 -1.906 6.477 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -11.542 -0.007 5.218 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -11.566 -1.103 3.851 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -12.588 -1.851 6.619 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -13.613 -1.196 5.357 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -13.712 -3.603 5.406 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -13.028 -3.082 3.942 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -12.036 -3.716 5.165 1.00 0.00 H new ATOM 456 N TYR A 29 -6.651 -0.341 2.977 1.00 0.00 N ATOM 457 CA TYR A 29 -5.299 0.158 2.722 1.00 0.00 C ATOM 458 C TYR A 29 -5.293 1.302 1.709 1.00 0.00 C ATOM 459 O TYR A 29 -4.766 2.377 1.995 1.00 0.00 O ATOM 460 CB TYR A 29 -4.362 -0.965 2.259 1.00 0.00 C ATOM 461 CG TYR A 29 -4.307 -2.127 3.225 1.00 0.00 C ATOM 462 CD1 TYR A 29 -4.022 -1.916 4.569 1.00 0.00 C ATOM 463 CD2 TYR A 29 -4.540 -3.428 2.800 1.00 0.00 C ATOM 464 CE1 TYR A 29 -3.969 -2.968 5.459 1.00 0.00 C ATOM 465 CE2 TYR A 29 -4.487 -4.481 3.683 1.00 0.00 C ATOM 466 CZ TYR A 29 -4.202 -4.248 5.012 1.00 0.00 C ATOM 467 OH TYR A 29 -4.154 -5.303 5.899 1.00 0.00 O ATOM 0 H TYR A 29 -6.797 -1.318 2.723 1.00 0.00 H new ATOM 0 HA TYR A 29 -4.928 0.547 3.670 1.00 0.00 H new ATOM 0 HB2 TYR A 29 -4.691 -1.326 1.284 1.00 0.00 H new ATOM 0 HB3 TYR A 29 -3.358 -0.561 2.128 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -3.839 -0.912 4.922 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -4.766 -3.616 1.761 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -3.746 -2.788 6.500 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -4.668 -5.488 3.337 1.00 0.00 H new ATOM 0 HH TYR A 29 -4.342 -6.139 5.424 1.00 0.00 H new ATOM 477 N PHE A 30 -5.873 1.084 0.527 1.00 0.00 N ATOM 478 CA PHE A 30 -5.901 2.136 -0.485 1.00 0.00 C ATOM 479 C PHE A 30 -6.651 3.358 0.030 1.00 0.00 C ATOM 480 O PHE A 30 -6.423 4.476 -0.432 1.00 0.00 O ATOM 481 CB PHE A 30 -6.504 1.646 -1.813 1.00 0.00 C ATOM 482 CG PHE A 30 -7.980 1.332 -1.779 1.00 0.00 C ATOM 483 CD1 PHE A 30 -8.916 2.299 -1.430 1.00 0.00 C ATOM 484 CD2 PHE A 30 -8.431 0.065 -2.108 1.00 0.00 C ATOM 485 CE1 PHE A 30 -10.265 2.001 -1.410 1.00 0.00 C ATOM 486 CE2 PHE A 30 -9.778 -0.237 -2.089 1.00 0.00 C ATOM 487 CZ PHE A 30 -10.696 0.733 -1.739 1.00 0.00 C ATOM 0 H PHE A 30 -6.319 0.209 0.253 1.00 0.00 H new ATOM 0 HA PHE A 30 -4.868 2.419 -0.686 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -6.329 2.407 -2.574 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -5.967 0.751 -2.128 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -8.585 3.294 -1.172 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -7.718 -0.698 -2.384 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -10.982 2.761 -1.137 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -10.113 -1.231 -2.348 1.00 0.00 H new ATOM 0 HZ PHE A 30 -11.750 0.499 -1.723 1.00 0.00 H new ATOM 497 N LYS A 31 -7.541 3.143 0.997 1.00 0.00 N ATOM 498 CA LYS A 31 -8.309 4.240 1.575 1.00 0.00 C ATOM 499 C LYS A 31 -7.505 4.928 2.671 1.00 0.00 C ATOM 500 O LYS A 31 -7.585 6.143 2.849 1.00 0.00 O ATOM 501 CB LYS A 31 -9.635 3.729 2.143 1.00 0.00 C ATOM 502 CG LYS A 31 -10.857 4.317 1.459 1.00 0.00 C ATOM 503 CD LYS A 31 -12.147 3.796 2.075 1.00 0.00 C ATOM 504 CE LYS A 31 -13.171 4.907 2.251 1.00 0.00 C ATOM 505 NZ LYS A 31 -13.279 5.762 1.037 1.00 0.00 N ATOM 0 H LYS A 31 -7.746 2.226 1.393 1.00 0.00 H new ATOM 0 HA LYS A 31 -8.522 4.961 0.786 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -9.665 2.643 2.052 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -9.678 3.961 3.207 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -10.830 5.404 1.535 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -10.834 4.071 0.397 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -12.564 3.013 1.441 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -11.932 3.342 3.042 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -14.144 4.471 2.475 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -12.894 5.524 3.106 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -14.250 6.125 0.953 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -12.616 6.560 1.114 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -13.046 5.199 0.194 1.00 0.00 H new ATOM 519 N LEU A 32 -6.731 4.135 3.401 1.00 0.00 N ATOM 520 CA LEU A 32 -5.905 4.650 4.483 1.00 0.00 C ATOM 521 C LEU A 32 -4.716 5.429 3.935 1.00 0.00 C ATOM 522 O LEU A 32 -4.233 6.369 4.565 1.00 0.00 O ATOM 523 CB LEU A 32 -5.416 3.494 5.359 1.00 0.00 C ATOM 524 CG LEU A 32 -5.893 3.534 6.811 1.00 0.00 C ATOM 525 CD1 LEU A 32 -6.066 2.124 7.354 1.00 0.00 C ATOM 526 CD2 LEU A 32 -4.916 4.322 7.669 1.00 0.00 C ATOM 0 H LEU A 32 -6.659 3.127 3.261 1.00 0.00 H new ATOM 0 HA LEU A 32 -6.509 5.328 5.085 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -5.743 2.556 4.911 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -4.326 3.488 5.351 1.00 0.00 H new ATOM 0 HG LEU A 32 -6.861 4.035 6.844 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -6.406 2.172 8.389 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -6.803 1.591 6.754 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -5.113 1.597 7.309 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -5.270 4.341 8.700 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -3.935 3.849 7.631 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -4.842 5.342 7.292 1.00 0.00 H new ATOM 538 N ILE A 33 -4.241 5.028 2.759 1.00 0.00 N ATOM 539 CA ILE A 33 -3.102 5.688 2.135 1.00 0.00 C ATOM 540 C ILE A 33 -3.529 6.925 1.345 1.00 0.00 C ATOM 541 O ILE A 33 -2.905 7.980 1.454 1.00 0.00 O ATOM 542 CB ILE A 33 -2.319 4.732 1.216 1.00 0.00 C ATOM 543 CG1 ILE A 33 -3.258 4.001 0.253 1.00 0.00 C ATOM 544 CG2 ILE A 33 -1.524 3.734 2.046 1.00 0.00 C ATOM 545 CD1 ILE A 33 -2.971 4.301 -1.201 1.00 0.00 C ATOM 0 H ILE A 33 -4.627 4.252 2.222 1.00 0.00 H new ATOM 0 HA ILE A 33 -2.447 6.002 2.947 1.00 0.00 H new ATOM 0 HB ILE A 33 -1.624 5.326 0.622 1.00 0.00 H new ATOM 0 HG12 ILE A 33 -3.174 2.927 0.419 1.00 0.00 H new ATOM 0 HG13 ILE A 33 -4.288 4.279 0.478 1.00 0.00 H new ATOM 0 HG21 ILE A 33 -0.976 3.065 1.383 1.00 0.00 H new ATOM 0 HG22 ILE A 33 -0.821 4.270 2.684 1.00 0.00 H new ATOM 0 HG23 ILE A 33 -2.206 3.152 2.666 1.00 0.00 H new ATOM 0 HD11 ILE A 33 -3.671 3.752 -1.831 1.00 0.00 H new ATOM 0 HD12 ILE A 33 -3.083 5.370 -1.381 1.00 0.00 H new ATOM 0 HD13 ILE A 33 -1.952 3.997 -1.441 1.00 0.00 H new ATOM 557 N ALA A 34 -4.596 6.799 0.560 1.00 0.00 N ATOM 558 CA ALA A 34 -5.094 7.919 -0.231 1.00 0.00 C ATOM 559 C ALA A 34 -5.377 9.127 0.656 1.00 0.00 C ATOM 560 O ALA A 34 -5.332 10.270 0.201 1.00 0.00 O ATOM 561 CB ALA A 34 -6.347 7.514 -0.990 1.00 0.00 C ATOM 0 H ALA A 34 -5.130 5.936 0.455 1.00 0.00 H new ATOM 0 HA ALA A 34 -4.324 8.198 -0.950 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -6.707 8.360 -1.576 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -6.116 6.683 -1.657 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -7.118 7.208 -0.283 1.00 0.00 H new ATOM 567 N ASN A 35 -5.664 8.863 1.926 1.00 0.00 N ATOM 568 CA ASN A 35 -5.950 9.922 2.884 1.00 0.00 C ATOM 569 C ASN A 35 -4.657 10.583 3.368 1.00 0.00 C ATOM 570 O ASN A 35 -4.676 11.709 3.867 1.00 0.00 O ATOM 571 CB ASN A 35 -6.744 9.357 4.069 1.00 0.00 C ATOM 572 CG ASN A 35 -6.874 10.344 5.215 1.00 0.00 C ATOM 573 OD1 ASN A 35 -5.907 10.614 5.925 1.00 0.00 O ATOM 574 ND2 ASN A 35 -8.073 10.884 5.398 1.00 0.00 N ATOM 0 H ASN A 35 -5.705 7.921 2.316 1.00 0.00 H new ATOM 0 HA ASN A 35 -6.552 10.684 2.389 1.00 0.00 H new ATOM 0 HB2 ASN A 35 -7.739 9.069 3.729 1.00 0.00 H new ATOM 0 HB3 ASN A 35 -6.255 8.452 4.429 1.00 0.00 H new ATOM 0 HD21 ASN A 35 -8.221 11.553 6.153 1.00 0.00 H new ATOM 0 HD22 ASN A 35 -8.846 10.629 4.783 1.00 0.00 H new ATOM 581 N ALA A 36 -3.537 9.879 3.213 1.00 0.00 N ATOM 582 CA ALA A 36 -2.240 10.403 3.630 1.00 0.00 C ATOM 583 C ALA A 36 -1.753 11.488 2.677 1.00 0.00 C ATOM 584 O ALA A 36 -1.399 11.205 1.532 1.00 0.00 O ATOM 585 CB ALA A 36 -1.216 9.284 3.704 1.00 0.00 C ATOM 0 H ALA A 36 -3.503 8.946 2.802 1.00 0.00 H new ATOM 0 HA ALA A 36 -2.361 10.844 4.620 1.00 0.00 H new ATOM 0 HB1 ALA A 36 -0.254 9.691 4.016 1.00 0.00 H new ATOM 0 HB2 ALA A 36 -1.545 8.537 4.426 1.00 0.00 H new ATOM 0 HB3 ALA A 36 -1.112 8.820 2.723 1.00 0.00 H new ATOM 591 N LYS A 37 -1.729 12.726 3.155 1.00 0.00 N ATOM 592 CA LYS A 37 -1.276 13.845 2.336 1.00 0.00 C ATOM 593 C LYS A 37 0.161 13.632 1.871 1.00 0.00 C ATOM 594 O LYS A 37 0.597 14.221 0.883 1.00 0.00 O ATOM 595 CB LYS A 37 -1.383 15.155 3.111 1.00 0.00 C ATOM 596 CG LYS A 37 -0.906 15.055 4.553 1.00 0.00 C ATOM 597 CD LYS A 37 -0.446 16.404 5.087 1.00 0.00 C ATOM 598 CE LYS A 37 -0.718 16.537 6.578 1.00 0.00 C ATOM 599 NZ LYS A 37 -0.631 17.944 7.031 1.00 0.00 N ATOM 0 H LYS A 37 -2.016 12.981 4.100 1.00 0.00 H new ATOM 0 HA LYS A 37 -1.920 13.900 1.459 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -0.800 15.919 2.597 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -2.421 15.487 3.103 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -1.713 14.672 5.178 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -0.086 14.339 4.617 1.00 0.00 H new ATOM 0 HD2 LYS A 37 0.621 16.526 4.899 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -0.958 17.203 4.550 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -1.709 16.144 6.803 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -0.002 15.932 7.133 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -0.823 17.992 8.052 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 0.323 18.312 6.840 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -1.332 18.517 6.520 1.00 0.00 H new ATOM 613 N THR A 38 0.893 12.779 2.583 1.00 0.00 N ATOM 614 CA THR A 38 2.275 12.486 2.229 1.00 0.00 C ATOM 615 C THR A 38 2.349 11.230 1.368 1.00 0.00 C ATOM 616 O THR A 38 1.638 10.255 1.613 1.00 0.00 O ATOM 617 CB THR A 38 3.128 12.304 3.481 1.00 0.00 C ATOM 618 OG1 THR A 38 2.477 11.462 4.418 1.00 0.00 O ATOM 619 CG2 THR A 38 3.449 13.609 4.176 1.00 0.00 C ATOM 0 H THR A 38 0.552 12.281 3.405 1.00 0.00 H new ATOM 0 HA THR A 38 2.664 13.331 1.661 1.00 0.00 H new ATOM 0 HB THR A 38 4.059 11.856 3.135 1.00 0.00 H new ATOM 0 HG1 THR A 38 3.042 11.358 5.212 1.00 0.00 H new ATOM 0 HG21 THR A 38 4.058 13.411 5.058 1.00 0.00 H new ATOM 0 HG22 THR A 38 3.998 14.259 3.495 1.00 0.00 H new ATOM 0 HG23 THR A 38 2.523 14.099 4.477 1.00 0.00 H new ATOM 627 N VAL A 39 3.208 11.261 0.357 1.00 0.00 N ATOM 628 CA VAL A 39 3.366 10.126 -0.542 1.00 0.00 C ATOM 629 C VAL A 39 4.124 8.987 0.134 1.00 0.00 C ATOM 630 O VAL A 39 3.786 7.816 -0.038 1.00 0.00 O ATOM 631 CB VAL A 39 4.102 10.528 -1.835 1.00 0.00 C ATOM 632 CG1 VAL A 39 3.288 11.550 -2.616 1.00 0.00 C ATOM 633 CG2 VAL A 39 5.488 11.070 -1.517 1.00 0.00 C ATOM 0 H VAL A 39 3.805 12.059 0.140 1.00 0.00 H new ATOM 0 HA VAL A 39 2.363 9.786 -0.798 1.00 0.00 H new ATOM 0 HB VAL A 39 4.220 9.639 -2.455 1.00 0.00 H new ATOM 0 HG11 VAL A 39 3.823 11.823 -3.526 1.00 0.00 H new ATOM 0 HG12 VAL A 39 2.321 11.121 -2.878 1.00 0.00 H new ATOM 0 HG13 VAL A 39 3.137 12.439 -2.004 1.00 0.00 H new ATOM 0 HG21 VAL A 39 5.991 11.348 -2.443 1.00 0.00 H new ATOM 0 HG22 VAL A 39 5.398 11.947 -0.876 1.00 0.00 H new ATOM 0 HG23 VAL A 39 6.069 10.304 -1.004 1.00 0.00 H new ATOM 643 N GLU A 40 5.148 9.337 0.904 1.00 0.00 N ATOM 644 CA GLU A 40 5.953 8.342 1.607 1.00 0.00 C ATOM 645 C GLU A 40 5.079 7.433 2.468 1.00 0.00 C ATOM 646 O GLU A 40 5.436 6.284 2.734 1.00 0.00 O ATOM 647 CB GLU A 40 7.005 9.030 2.479 1.00 0.00 C ATOM 648 CG GLU A 40 7.922 9.963 1.705 1.00 0.00 C ATOM 649 CD GLU A 40 8.875 10.724 2.608 1.00 0.00 C ATOM 650 OE1 GLU A 40 9.103 10.268 3.748 1.00 0.00 O ATOM 651 OE2 GLU A 40 9.391 11.774 2.174 1.00 0.00 O ATOM 0 H GLU A 40 5.441 10.302 1.058 1.00 0.00 H new ATOM 0 HA GLU A 40 6.453 7.727 0.859 1.00 0.00 H new ATOM 0 HB2 GLU A 40 6.501 9.597 3.262 1.00 0.00 H new ATOM 0 HB3 GLU A 40 7.609 8.269 2.974 1.00 0.00 H new ATOM 0 HG2 GLU A 40 8.496 9.385 0.981 1.00 0.00 H new ATOM 0 HG3 GLU A 40 7.319 10.673 1.139 1.00 0.00 H new ATOM 658 N GLY A 41 3.933 7.953 2.896 1.00 0.00 N ATOM 659 CA GLY A 41 3.024 7.176 3.719 1.00 0.00 C ATOM 660 C GLY A 41 2.234 6.173 2.906 1.00 0.00 C ATOM 661 O GLY A 41 1.922 5.078 3.379 1.00 0.00 O ATOM 0 H GLY A 41 3.617 8.900 2.687 1.00 0.00 H new ATOM 0 HA2 GLY A 41 3.591 6.652 4.488 1.00 0.00 H new ATOM 0 HA3 GLY A 41 2.336 7.848 4.232 1.00 0.00 H new ATOM 665 N VAL A 42 1.911 6.553 1.680 1.00 0.00 N ATOM 666 CA VAL A 42 1.153 5.694 0.785 1.00 0.00 C ATOM 667 C VAL A 42 2.045 4.636 0.144 1.00 0.00 C ATOM 668 O VAL A 42 1.663 3.470 0.039 1.00 0.00 O ATOM 669 CB VAL A 42 0.476 6.519 -0.325 1.00 0.00 C ATOM 670 CG1 VAL A 42 -0.200 5.608 -1.339 1.00 0.00 C ATOM 671 CG2 VAL A 42 -0.519 7.502 0.270 1.00 0.00 C ATOM 0 H VAL A 42 2.164 7.457 1.280 1.00 0.00 H new ATOM 0 HA VAL A 42 0.390 5.199 1.386 1.00 0.00 H new ATOM 0 HB VAL A 42 1.246 7.089 -0.846 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -0.672 6.213 -2.114 1.00 0.00 H new ATOM 0 HG12 VAL A 42 0.544 4.953 -1.792 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -0.957 5.005 -0.838 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -0.987 8.076 -0.530 1.00 0.00 H new ATOM 0 HG22 VAL A 42 -1.285 6.956 0.821 1.00 0.00 H new ATOM 0 HG23 VAL A 42 0.000 8.180 0.947 1.00 0.00 H new ATOM 681 N TRP A 43 3.227 5.048 -0.298 1.00 0.00 N ATOM 682 CA TRP A 43 4.157 4.129 -0.944 1.00 0.00 C ATOM 683 C TRP A 43 4.656 3.076 0.041 1.00 0.00 C ATOM 684 O TRP A 43 4.889 1.926 -0.333 1.00 0.00 O ATOM 685 CB TRP A 43 5.336 4.900 -1.553 1.00 0.00 C ATOM 686 CG TRP A 43 4.989 5.580 -2.848 1.00 0.00 C ATOM 687 CD1 TRP A 43 4.392 6.801 -3.002 1.00 0.00 C ATOM 688 CD2 TRP A 43 5.205 5.074 -4.172 1.00 0.00 C ATOM 689 NE1 TRP A 43 4.240 7.089 -4.334 1.00 0.00 N ATOM 690 CE2 TRP A 43 4.728 6.046 -5.072 1.00 0.00 C ATOM 691 CE3 TRP A 43 5.758 3.897 -4.685 1.00 0.00 C ATOM 692 CZ2 TRP A 43 4.787 5.878 -6.453 1.00 0.00 C ATOM 693 CZ3 TRP A 43 5.813 3.731 -6.058 1.00 0.00 C ATOM 694 CH2 TRP A 43 5.332 4.717 -6.927 1.00 0.00 C ATOM 0 H TRP A 43 3.564 6.008 -0.222 1.00 0.00 H new ATOM 0 HA TRP A 43 3.626 3.616 -1.746 1.00 0.00 H new ATOM 0 HB2 TRP A 43 5.682 5.647 -0.839 1.00 0.00 H new ATOM 0 HB3 TRP A 43 6.164 4.212 -1.721 1.00 0.00 H new ATOM 0 HD1 TRP A 43 4.085 7.445 -2.191 1.00 0.00 H new ATOM 0 HE1 TRP A 43 3.830 7.942 -4.713 1.00 0.00 H new ATOM 0 HE3 TRP A 43 6.135 3.132 -4.023 1.00 0.00 H new ATOM 0 HZ2 TRP A 43 4.416 6.637 -7.125 1.00 0.00 H new ATOM 0 HZ3 TRP A 43 6.235 2.824 -6.466 1.00 0.00 H new ATOM 0 HH2 TRP A 43 5.393 4.558 -7.993 1.00 0.00 H new ATOM 705 N THR A 44 4.804 3.465 1.306 1.00 0.00 N ATOM 706 CA THR A 44 5.258 2.529 2.333 1.00 0.00 C ATOM 707 C THR A 44 4.158 1.520 2.638 1.00 0.00 C ATOM 708 O THR A 44 4.390 0.308 2.639 1.00 0.00 O ATOM 709 CB THR A 44 5.674 3.261 3.614 1.00 0.00 C ATOM 710 OG1 THR A 44 6.046 2.334 4.618 1.00 0.00 O ATOM 711 CG2 THR A 44 4.585 4.139 4.188 1.00 0.00 C ATOM 0 H THR A 44 4.619 4.410 1.642 1.00 0.00 H new ATOM 0 HA THR A 44 6.134 2.005 1.950 1.00 0.00 H new ATOM 0 HB THR A 44 6.512 3.895 3.323 1.00 0.00 H new ATOM 0 HG1 THR A 44 6.310 2.818 5.428 1.00 0.00 H new ATOM 0 HG21 THR A 44 4.949 4.626 5.093 1.00 0.00 H new ATOM 0 HG22 THR A 44 4.305 4.897 3.456 1.00 0.00 H new ATOM 0 HG23 THR A 44 3.715 3.529 4.429 1.00 0.00 H new ATOM 719 N LEU A 45 2.948 2.026 2.872 1.00 0.00 N ATOM 720 CA LEU A 45 1.808 1.164 3.151 1.00 0.00 C ATOM 721 C LEU A 45 1.623 0.168 2.012 1.00 0.00 C ATOM 722 O LEU A 45 1.232 -0.981 2.229 1.00 0.00 O ATOM 723 CB LEU A 45 0.537 1.997 3.338 1.00 0.00 C ATOM 724 CG LEU A 45 0.110 2.213 4.791 1.00 0.00 C ATOM 725 CD1 LEU A 45 0.023 0.885 5.528 1.00 0.00 C ATOM 726 CD2 LEU A 45 1.067 3.160 5.497 1.00 0.00 C ATOM 0 H LEU A 45 2.736 3.024 2.873 1.00 0.00 H new ATOM 0 HA LEU A 45 1.999 0.618 4.075 1.00 0.00 H new ATOM 0 HB2 LEU A 45 0.687 2.971 2.871 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -0.279 1.510 2.804 1.00 0.00 H new ATOM 0 HG LEU A 45 -0.880 2.668 4.792 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -0.282 1.061 6.560 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -0.709 0.244 5.037 1.00 0.00 H new ATOM 0 HD13 LEU A 45 0.998 0.398 5.516 1.00 0.00 H new ATOM 0 HD21 LEU A 45 0.745 3.300 6.529 1.00 0.00 H new ATOM 0 HD22 LEU A 45 2.072 2.738 5.484 1.00 0.00 H new ATOM 0 HD23 LEU A 45 1.071 4.122 4.985 1.00 0.00 H new ATOM 737 N LYS A 46 1.931 0.617 0.799 1.00 0.00 N ATOM 738 CA LYS A 46 1.824 -0.229 -0.379 1.00 0.00 C ATOM 739 C LYS A 46 2.794 -1.395 -0.265 1.00 0.00 C ATOM 740 O LYS A 46 2.471 -2.527 -0.627 1.00 0.00 O ATOM 741 CB LYS A 46 2.116 0.579 -1.645 1.00 0.00 C ATOM 742 CG LYS A 46 2.057 -0.245 -2.922 1.00 0.00 C ATOM 743 CD LYS A 46 3.294 -0.036 -3.781 1.00 0.00 C ATOM 744 CE LYS A 46 4.299 -1.160 -3.594 1.00 0.00 C ATOM 745 NZ LYS A 46 5.367 -1.130 -4.631 1.00 0.00 N ATOM 0 H LYS A 46 2.257 1.565 0.609 1.00 0.00 H new ATOM 0 HA LYS A 46 0.807 -0.616 -0.444 1.00 0.00 H new ATOM 0 HB2 LYS A 46 1.399 1.397 -1.717 1.00 0.00 H new ATOM 0 HB3 LYS A 46 3.105 1.029 -1.558 1.00 0.00 H new ATOM 0 HG2 LYS A 46 1.963 -1.301 -2.670 1.00 0.00 H new ATOM 0 HG3 LYS A 46 1.168 0.028 -3.491 1.00 0.00 H new ATOM 0 HD2 LYS A 46 3.004 0.023 -4.830 1.00 0.00 H new ATOM 0 HD3 LYS A 46 3.759 0.916 -3.525 1.00 0.00 H new ATOM 0 HE2 LYS A 46 4.751 -1.082 -2.605 1.00 0.00 H new ATOM 0 HE3 LYS A 46 3.782 -2.119 -3.633 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 6.032 -1.913 -4.467 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 4.939 -1.231 -5.573 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 5.878 -0.226 -4.577 1.00 0.00 H new ATOM 759 N ASP A 47 3.984 -1.112 0.261 1.00 0.00 N ATOM 760 CA ASP A 47 4.998 -2.139 0.445 1.00 0.00 C ATOM 761 C ASP A 47 4.454 -3.251 1.331 1.00 0.00 C ATOM 762 O ASP A 47 4.764 -4.426 1.135 1.00 0.00 O ATOM 763 CB ASP A 47 6.263 -1.541 1.066 1.00 0.00 C ATOM 764 CG ASP A 47 7.458 -2.465 0.946 1.00 0.00 C ATOM 765 OD1 ASP A 47 7.844 -2.792 -0.196 1.00 0.00 O ATOM 766 OD2 ASP A 47 8.009 -2.862 1.994 1.00 0.00 O ATOM 0 H ASP A 47 4.266 -0.180 0.566 1.00 0.00 H new ATOM 0 HA ASP A 47 5.256 -2.553 -0.530 1.00 0.00 H new ATOM 0 HB2 ASP A 47 6.490 -0.593 0.579 1.00 0.00 H new ATOM 0 HB3 ASP A 47 6.080 -1.323 2.118 1.00 0.00 H new ATOM 771 N GLU A 48 3.621 -2.870 2.297 1.00 0.00 N ATOM 772 CA GLU A 48 3.012 -3.837 3.202 1.00 0.00 C ATOM 773 C GLU A 48 2.054 -4.739 2.429 1.00 0.00 C ATOM 774 O GLU A 48 2.000 -5.948 2.652 1.00 0.00 O ATOM 775 CB GLU A 48 2.269 -3.118 4.331 1.00 0.00 C ATOM 776 CG GLU A 48 2.802 -3.445 5.716 1.00 0.00 C ATOM 777 CD GLU A 48 2.213 -2.556 6.793 1.00 0.00 C ATOM 778 OE1 GLU A 48 1.157 -2.913 7.344 1.00 0.00 O ATOM 779 OE2 GLU A 48 2.809 -1.497 7.080 1.00 0.00 O ATOM 0 H GLU A 48 3.354 -1.901 2.471 1.00 0.00 H new ATOM 0 HA GLU A 48 3.798 -4.450 3.643 1.00 0.00 H new ATOM 0 HB2 GLU A 48 2.335 -2.042 4.170 1.00 0.00 H new ATOM 0 HB3 GLU A 48 1.213 -3.383 4.286 1.00 0.00 H new ATOM 0 HG2 GLU A 48 2.581 -4.487 5.949 1.00 0.00 H new ATOM 0 HG3 GLU A 48 3.887 -3.341 5.717 1.00 0.00 H new ATOM 786 N ILE A 49 1.311 -4.133 1.507 1.00 0.00 N ATOM 787 CA ILE A 49 0.360 -4.863 0.675 1.00 0.00 C ATOM 788 C ILE A 49 1.063 -5.964 -0.108 1.00 0.00 C ATOM 789 O ILE A 49 0.470 -6.995 -0.422 1.00 0.00 O ATOM 790 CB ILE A 49 -0.343 -3.915 -0.317 1.00 0.00 C ATOM 791 CG1 ILE A 49 -0.865 -2.671 0.408 1.00 0.00 C ATOM 792 CG2 ILE A 49 -1.476 -4.635 -1.028 1.00 0.00 C ATOM 793 CD1 ILE A 49 -1.732 -2.985 1.607 1.00 0.00 C ATOM 0 H ILE A 49 1.350 -3.132 1.317 1.00 0.00 H new ATOM 0 HA ILE A 49 -0.383 -5.306 1.339 1.00 0.00 H new ATOM 0 HB ILE A 49 0.384 -3.596 -1.064 1.00 0.00 H new ATOM 0 HG12 ILE A 49 -0.017 -2.068 0.732 1.00 0.00 H new ATOM 0 HG13 ILE A 49 -1.437 -2.065 -0.295 1.00 0.00 H new ATOM 0 HG21 ILE A 49 -1.961 -3.951 -1.724 1.00 0.00 H new ATOM 0 HG22 ILE A 49 -1.077 -5.489 -1.576 1.00 0.00 H new ATOM 0 HG23 ILE A 49 -2.203 -4.982 -0.294 1.00 0.00 H new ATOM 0 HD11 ILE A 49 -2.064 -2.055 2.069 1.00 0.00 H new ATOM 0 HD12 ILE A 49 -2.600 -3.562 1.287 1.00 0.00 H new ATOM 0 HD13 ILE A 49 -1.157 -3.564 2.330 1.00 0.00 H new