USER MOD reduce.3.24.130724 H: found=0, std=0, add=452, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 453 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 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 THR OG1 : rot 144:sc= 0.491 USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 CYS SG : rot 95:sc= 0.152 USER MOD Single : A 20 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 23 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 28 THR OG1 : rot -100:sc= -0.2 USER MOD Single : A 38 THR OG1 : rot 180:sc= -0.0058 USER MOD Single : A 43 GLN : amide:sc= -0.0917 X(o=-0.092,f=-0.27) USER MOD Single : A 49 HIS : no HE2:sc= -1.13 K(o=-1.1,f=-2.6) USER MOD Single : A 53 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 57 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 63 SER OG : rot 180:sc= 0 USER MOD Single : A 66 HIS : no HD1:sc= -2.78! K(o=-2.8!,f=-3.9) USER MOD ----------------------------------------------------------------- ATOM 118 N ARG A 11 2.656 -7.212 3.031 1.00 0.00 N ATOM 119 CA ARG A 11 1.223 -6.976 2.909 1.00 0.00 C ATOM 120 C ARG A 11 0.901 -6.236 1.614 1.00 0.00 C ATOM 121 O ARG A 11 1.512 -5.213 1.305 1.00 0.00 O ATOM 122 CB ARG A 11 0.713 -6.175 4.108 1.00 0.00 C ATOM 123 CG ARG A 11 -0.803 -6.085 4.180 1.00 0.00 C ATOM 124 CD ARG A 11 -1.253 -5.127 5.272 1.00 0.00 C ATOM 125 NE ARG A 11 -2.546 -5.507 5.835 1.00 0.00 N ATOM 126 CZ ARG A 11 -2.729 -6.576 6.602 1.00 0.00 C ATOM 127 NH1 ARG A 11 -1.706 -7.367 6.895 1.00 0.00 N ATOM 128 NH2 ARG A 11 -3.936 -6.856 7.076 1.00 0.00 N ATOM 0 HA ARG A 11 0.722 -7.944 2.887 1.00 0.00 H new ATOM 0 HB2 ARG A 11 1.085 -6.632 5.025 1.00 0.00 H new ATOM 0 HB3 ARG A 11 1.127 -5.168 4.064 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -1.195 -5.753 3.219 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -1.219 -7.075 4.369 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -0.505 -5.104 6.065 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -1.317 -4.118 4.865 1.00 0.00 H new ATOM 0 HE ARG A 11 -3.353 -4.919 5.628 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -0.777 -7.155 6.531 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -1.848 -8.187 7.484 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -4.725 -6.250 6.852 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -4.075 -7.677 7.665 1.00 0.00 H new ATOM 142 N ARG A 12 -0.061 -6.760 0.863 1.00 0.00 N ATOM 143 CA ARG A 12 -0.463 -6.150 -0.399 1.00 0.00 C ATOM 144 C ARG A 12 -1.849 -5.521 -0.282 1.00 0.00 C ATOM 145 O ARG A 12 -2.771 -6.123 0.268 1.00 0.00 O ATOM 146 CB ARG A 12 -0.458 -7.192 -1.519 1.00 0.00 C ATOM 147 CG ARG A 12 -0.142 -6.612 -2.888 1.00 0.00 C ATOM 148 CD ARG A 12 -0.263 -7.665 -3.979 1.00 0.00 C ATOM 149 NE ARG A 12 0.965 -8.439 -4.133 1.00 0.00 N ATOM 150 CZ ARG A 12 1.259 -9.505 -3.396 1.00 0.00 C ATOM 151 NH1 ARG A 12 0.417 -9.920 -2.460 1.00 0.00 N ATOM 152 NH2 ARG A 12 2.398 -10.156 -3.594 1.00 0.00 N ATOM 0 H ARG A 12 -0.577 -7.606 1.106 1.00 0.00 H new ATOM 0 HA ARG A 12 0.255 -5.365 -0.639 1.00 0.00 H new ATOM 0 HB2 ARG A 12 0.275 -7.964 -1.283 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -1.433 -7.678 -1.556 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -0.821 -5.786 -3.100 1.00 0.00 H new ATOM 0 HG3 ARG A 12 0.868 -6.202 -2.887 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -1.088 -8.337 -3.743 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -0.507 -7.181 -4.925 1.00 0.00 H new ATOM 0 HE ARG A 12 1.634 -8.146 -4.845 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -0.459 -9.421 -2.304 1.00 0.00 H new ATOM 0 HH12 ARG A 12 0.645 -10.738 -1.896 1.00 0.00 H new ATOM 0 HH21 ARG A 12 3.049 -9.838 -4.312 1.00 0.00 H new ATOM 0 HH22 ARG A 12 2.623 -10.974 -3.028 1.00 0.00 H new ATOM 166 N VAL A 13 -1.988 -4.306 -0.804 1.00 0.00 N ATOM 167 CA VAL A 13 -3.260 -3.596 -0.759 1.00 0.00 C ATOM 168 C VAL A 13 -3.539 -2.886 -2.079 1.00 0.00 C ATOM 169 O VAL A 13 -2.720 -2.913 -2.998 1.00 0.00 O ATOM 170 CB VAL A 13 -3.285 -2.563 0.382 1.00 0.00 C ATOM 171 CG1 VAL A 13 -3.229 -3.259 1.734 1.00 0.00 C ATOM 172 CG2 VAL A 13 -2.138 -1.576 0.234 1.00 0.00 C ATOM 0 H VAL A 13 -1.235 -3.793 -1.263 1.00 0.00 H new ATOM 0 HA VAL A 13 -4.034 -4.342 -0.580 1.00 0.00 H new ATOM 0 HB VAL A 13 -4.221 -2.007 0.324 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -3.248 -2.513 2.528 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -4.088 -3.921 1.838 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -2.311 -3.842 1.805 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -2.172 -0.854 1.050 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -1.190 -2.113 0.264 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -2.229 -1.053 -0.718 1.00 0.00 H new ATOM 182 N LYS A 14 -4.703 -2.249 -2.166 1.00 0.00 N ATOM 183 CA LYS A 14 -5.092 -1.528 -3.373 1.00 0.00 C ATOM 184 C LYS A 14 -5.963 -0.324 -3.030 1.00 0.00 C ATOM 185 O LYS A 14 -6.832 -0.401 -2.162 1.00 0.00 O ATOM 186 CB LYS A 14 -5.841 -2.459 -4.328 1.00 0.00 C ATOM 187 CG LYS A 14 -6.246 -1.794 -5.633 1.00 0.00 C ATOM 188 CD LYS A 14 -7.293 -2.610 -6.372 1.00 0.00 C ATOM 189 CE LYS A 14 -6.651 -3.632 -7.299 1.00 0.00 C ATOM 190 NZ LYS A 14 -7.532 -4.812 -7.517 1.00 0.00 N ATOM 0 H LYS A 14 -5.393 -2.218 -1.415 1.00 0.00 H new ATOM 0 HA LYS A 14 -4.186 -1.170 -3.861 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -5.212 -3.321 -4.549 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -6.734 -2.835 -3.829 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -6.637 -0.797 -5.429 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -5.368 -1.668 -6.266 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -7.932 -3.121 -5.652 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -7.933 -1.944 -6.950 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -6.428 -3.163 -8.257 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -5.702 -3.961 -6.876 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -7.060 -5.485 -8.154 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -7.725 -5.274 -6.606 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -8.428 -4.502 -7.944 1.00 0.00 H new ATOM 204 N THR A 15 -5.727 0.788 -3.721 1.00 0.00 N ATOM 205 CA THR A 15 -6.491 2.007 -3.489 1.00 0.00 C ATOM 206 C THR A 15 -7.891 1.900 -4.082 1.00 0.00 C ATOM 207 O THR A 15 -8.087 2.119 -5.278 1.00 0.00 O ATOM 208 CB THR A 15 -5.783 3.236 -4.092 1.00 0.00 C ATOM 209 OG1 THR A 15 -5.609 3.058 -5.502 1.00 0.00 O ATOM 210 CG2 THR A 15 -4.430 3.459 -3.433 1.00 0.00 C ATOM 0 H THR A 15 -5.013 0.869 -4.445 1.00 0.00 H new ATOM 0 HA THR A 15 -6.566 2.133 -2.409 1.00 0.00 H new ATOM 0 HB THR A 15 -6.406 4.112 -3.911 1.00 0.00 H new ATOM 0 HG1 THR A 15 -5.715 3.920 -5.956 1.00 0.00 H new ATOM 0 HG21 THR A 15 -3.949 4.332 -3.875 1.00 0.00 H new ATOM 0 HG22 THR A 15 -4.568 3.623 -2.364 1.00 0.00 H new ATOM 0 HG23 THR A 15 -3.801 2.582 -3.587 1.00 0.00 H new ATOM 218 N ILE A 16 -8.861 1.562 -3.240 1.00 0.00 N ATOM 219 CA ILE A 16 -10.244 1.428 -3.681 1.00 0.00 C ATOM 220 C ILE A 16 -10.883 2.794 -3.910 1.00 0.00 C ATOM 221 O ILE A 16 -11.976 2.893 -4.467 1.00 0.00 O ATOM 222 CB ILE A 16 -11.088 0.643 -2.660 1.00 0.00 C ATOM 223 CG1 ILE A 16 -10.846 1.180 -1.247 1.00 0.00 C ATOM 224 CG2 ILE A 16 -10.761 -0.841 -2.732 1.00 0.00 C ATOM 225 CD1 ILE A 16 -11.854 0.686 -0.233 1.00 0.00 C ATOM 0 H ILE A 16 -8.715 1.376 -2.248 1.00 0.00 H new ATOM 0 HA ILE A 16 -10.223 0.877 -4.621 1.00 0.00 H new ATOM 0 HB ILE A 16 -12.142 0.774 -2.903 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -9.846 0.892 -0.924 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -10.871 2.269 -1.272 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -11.366 -1.383 -2.004 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -10.978 -1.213 -3.733 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -9.705 -0.992 -2.510 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -11.622 1.106 0.746 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -12.855 0.997 -0.533 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -11.813 -0.402 -0.180 1.00 0.00 H new ATOM 237 N TYR A 17 -10.193 3.843 -3.478 1.00 0.00 N ATOM 238 CA TYR A 17 -10.693 5.204 -3.636 1.00 0.00 C ATOM 239 C TYR A 17 -9.604 6.126 -4.175 1.00 0.00 C ATOM 240 O TYR A 17 -8.420 5.789 -4.148 1.00 0.00 O ATOM 241 CB TYR A 17 -11.212 5.736 -2.298 1.00 0.00 C ATOM 242 CG TYR A 17 -12.297 4.879 -1.685 1.00 0.00 C ATOM 243 CD1 TYR A 17 -13.340 4.386 -2.459 1.00 0.00 C ATOM 244 CD2 TYR A 17 -12.280 4.566 -0.332 1.00 0.00 C ATOM 245 CE1 TYR A 17 -14.333 3.603 -1.904 1.00 0.00 C ATOM 246 CE2 TYR A 17 -13.268 3.783 0.232 1.00 0.00 C ATOM 247 CZ TYR A 17 -14.293 3.304 -0.558 1.00 0.00 C ATOM 248 OH TYR A 17 -15.280 2.524 0.000 1.00 0.00 O ATOM 0 H TYR A 17 -9.286 3.778 -3.016 1.00 0.00 H new ATOM 0 HA TYR A 17 -11.512 5.182 -4.354 1.00 0.00 H new ATOM 0 HB2 TYR A 17 -10.380 5.809 -1.598 1.00 0.00 H new ATOM 0 HB3 TYR A 17 -11.596 6.746 -2.443 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -13.375 4.619 -3.513 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -11.481 4.941 0.290 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -15.136 3.227 -2.520 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -13.239 3.547 1.285 1.00 0.00 H new ATOM 0 HH TYR A 17 -15.103 2.407 0.957 1.00 0.00 H new ATOM 258 N ASP A 18 -10.013 7.291 -4.663 1.00 0.00 N ATOM 259 CA ASP A 18 -9.073 8.265 -5.208 1.00 0.00 C ATOM 260 C ASP A 18 -8.472 9.119 -4.096 1.00 0.00 C ATOM 261 O ASP A 18 -9.114 9.370 -3.076 1.00 0.00 O ATOM 262 CB ASP A 18 -9.770 9.158 -6.235 1.00 0.00 C ATOM 263 CG ASP A 18 -10.999 9.843 -5.669 1.00 0.00 C ATOM 264 OD1 ASP A 18 -12.065 9.195 -5.613 1.00 0.00 O ATOM 265 OD2 ASP A 18 -10.894 11.026 -5.283 1.00 0.00 O ATOM 0 H ASP A 18 -10.989 7.585 -4.693 1.00 0.00 H new ATOM 0 HA ASP A 18 -8.267 7.721 -5.700 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -9.069 9.913 -6.591 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -10.058 8.558 -7.098 1.00 0.00 H new ATOM 270 N CYS A 19 -7.236 9.562 -4.302 1.00 0.00 N ATOM 271 CA CYS A 19 -6.546 10.387 -3.317 1.00 0.00 C ATOM 272 C CYS A 19 -5.486 11.257 -3.982 1.00 0.00 C ATOM 273 O CYS A 19 -4.492 10.751 -4.504 1.00 0.00 O ATOM 274 CB CYS A 19 -5.901 9.506 -2.245 1.00 0.00 C ATOM 275 SG CYS A 19 -5.603 10.352 -0.675 1.00 0.00 S ATOM 0 H CYS A 19 -6.692 9.364 -5.142 1.00 0.00 H new ATOM 0 HA CYS A 19 -7.282 11.039 -2.847 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -6.543 8.643 -2.065 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -4.953 9.124 -2.625 1.00 0.00 H new ATOM 0 HG CYS A 19 -6.593 10.123 0.136 1.00 0.00 H new ATOM 281 N GLN A 20 -5.705 12.568 -3.962 1.00 0.00 N ATOM 282 CA GLN A 20 -4.768 13.508 -4.567 1.00 0.00 C ATOM 283 C GLN A 20 -3.958 14.232 -3.497 1.00 0.00 C ATOM 284 O GLN A 20 -4.304 15.339 -3.086 1.00 0.00 O ATOM 285 CB GLN A 20 -5.518 14.523 -5.430 1.00 0.00 C ATOM 286 CG GLN A 20 -4.620 15.592 -6.031 1.00 0.00 C ATOM 287 CD GLN A 20 -5.216 16.224 -7.274 1.00 0.00 C ATOM 288 OE1 GLN A 20 -6.036 17.139 -7.187 1.00 0.00 O ATOM 289 NE2 GLN A 20 -4.806 15.740 -8.440 1.00 0.00 N ATOM 0 H GLN A 20 -6.522 13.003 -3.534 1.00 0.00 H new ATOM 0 HA GLN A 20 -4.081 12.944 -5.197 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -6.030 13.995 -6.235 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -6.287 15.004 -4.825 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -4.436 16.367 -5.287 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -3.654 15.152 -6.279 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -4.125 14.981 -8.466 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -5.172 16.127 -9.310 1.00 0.00 H new ATOM 298 N ALA A 21 -2.877 13.600 -3.051 1.00 0.00 N ATOM 299 CA ALA A 21 -2.016 14.186 -2.031 1.00 0.00 C ATOM 300 C ALA A 21 -1.275 15.404 -2.571 1.00 0.00 C ATOM 301 O ALA A 21 -0.869 15.431 -3.733 1.00 0.00 O ATOM 302 CB ALA A 21 -1.028 13.149 -1.516 1.00 0.00 C ATOM 0 H ALA A 21 -2.577 12.682 -3.380 1.00 0.00 H new ATOM 0 HA ALA A 21 -2.645 14.515 -1.204 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -0.391 13.600 -0.755 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -1.573 12.311 -1.083 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -0.411 12.793 -2.341 1.00 0.00 H new ATOM 308 N ASP A 22 -1.103 16.410 -1.721 1.00 0.00 N ATOM 309 CA ASP A 22 -0.410 17.632 -2.113 1.00 0.00 C ATOM 310 C ASP A 22 0.968 17.708 -1.463 1.00 0.00 C ATOM 311 O ASP A 22 1.911 18.242 -2.044 1.00 0.00 O ATOM 312 CB ASP A 22 -1.237 18.860 -1.727 1.00 0.00 C ATOM 313 CG ASP A 22 -1.001 20.032 -2.658 1.00 0.00 C ATOM 314 OD1 ASP A 22 -0.859 19.802 -3.878 1.00 0.00 O ATOM 315 OD2 ASP A 22 -0.960 21.180 -2.168 1.00 0.00 O ATOM 0 H ASP A 22 -1.434 16.404 -0.756 1.00 0.00 H new ATOM 0 HA ASP A 22 -0.282 17.615 -3.195 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -2.295 18.599 -1.737 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -0.990 19.155 -0.707 1.00 0.00 H new ATOM 320 N ASN A 23 1.077 17.168 -0.253 1.00 0.00 N ATOM 321 CA ASN A 23 2.339 17.175 0.477 1.00 0.00 C ATOM 322 C ASN A 23 3.215 15.997 0.062 1.00 0.00 C ATOM 323 O ASN A 23 2.713 14.916 -0.247 1.00 0.00 O ATOM 324 CB ASN A 23 2.081 17.128 1.984 1.00 0.00 C ATOM 325 CG ASN A 23 1.558 18.446 2.523 1.00 0.00 C ATOM 326 OD1 ASN A 23 2.330 19.304 2.952 1.00 0.00 O ATOM 327 ND2 ASN A 23 0.241 18.611 2.503 1.00 0.00 N ATOM 0 H ASN A 23 0.306 16.720 0.242 1.00 0.00 H new ATOM 0 HA ASN A 23 2.865 18.098 0.234 1.00 0.00 H new ATOM 0 HB2 ASN A 23 1.362 16.338 2.202 1.00 0.00 H new ATOM 0 HB3 ASN A 23 3.005 16.869 2.500 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -0.170 19.477 2.853 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -0.360 17.872 2.138 1.00 0.00 H new ATOM 334 N ASP A 24 4.526 16.213 0.058 1.00 0.00 N ATOM 335 CA ASP A 24 5.472 15.169 -0.316 1.00 0.00 C ATOM 336 C ASP A 24 5.256 13.913 0.522 1.00 0.00 C ATOM 337 O ASP A 24 5.167 12.806 -0.010 1.00 0.00 O ATOM 338 CB ASP A 24 6.908 15.668 -0.150 1.00 0.00 C ATOM 339 CG ASP A 24 7.933 14.586 -0.423 1.00 0.00 C ATOM 340 OD1 ASP A 24 7.982 14.092 -1.569 1.00 0.00 O ATOM 341 OD2 ASP A 24 8.684 14.230 0.508 1.00 0.00 O ATOM 0 H ASP A 24 4.957 17.102 0.310 1.00 0.00 H new ATOM 0 HA ASP A 24 5.302 14.918 -1.363 1.00 0.00 H new ATOM 0 HB2 ASP A 24 7.079 16.505 -0.827 1.00 0.00 H new ATOM 0 HB3 ASP A 24 7.043 16.045 0.864 1.00 0.00 H new ATOM 346 N ASP A 25 5.172 14.093 1.836 1.00 0.00 N ATOM 347 CA ASP A 25 4.967 12.974 2.749 1.00 0.00 C ATOM 348 C ASP A 25 3.782 12.122 2.306 1.00 0.00 C ATOM 349 O ASP A 25 3.854 10.893 2.309 1.00 0.00 O ATOM 350 CB ASP A 25 4.740 13.485 4.173 1.00 0.00 C ATOM 351 CG ASP A 25 5.926 14.268 4.703 1.00 0.00 C ATOM 352 OD1 ASP A 25 7.046 13.717 4.707 1.00 0.00 O ATOM 353 OD2 ASP A 25 5.733 15.432 5.114 1.00 0.00 O ATOM 0 H ASP A 25 5.243 15.002 2.292 1.00 0.00 H new ATOM 0 HA ASP A 25 5.863 12.354 2.732 1.00 0.00 H new ATOM 0 HB2 ASP A 25 3.853 14.118 4.192 1.00 0.00 H new ATOM 0 HB3 ASP A 25 4.542 12.640 4.832 1.00 0.00 H new ATOM 358 N GLU A 26 2.692 12.783 1.928 1.00 0.00 N ATOM 359 CA GLU A 26 1.491 12.086 1.485 1.00 0.00 C ATOM 360 C GLU A 26 1.686 11.501 0.088 1.00 0.00 C ATOM 361 O GLU A 26 2.052 12.213 -0.849 1.00 0.00 O ATOM 362 CB GLU A 26 0.291 13.035 1.490 1.00 0.00 C ATOM 363 CG GLU A 26 -0.289 13.274 2.874 1.00 0.00 C ATOM 364 CD GLU A 26 -1.259 14.438 2.907 1.00 0.00 C ATOM 365 OE1 GLU A 26 -1.097 15.367 2.087 1.00 0.00 O ATOM 366 OE2 GLU A 26 -2.179 14.422 3.750 1.00 0.00 O ATOM 0 H GLU A 26 2.617 13.800 1.920 1.00 0.00 H new ATOM 0 HA GLU A 26 1.300 11.268 2.180 1.00 0.00 H new ATOM 0 HB2 GLU A 26 0.592 13.991 1.061 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -0.487 12.627 0.844 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -0.799 12.371 3.211 1.00 0.00 H new ATOM 0 HG3 GLU A 26 0.523 13.463 3.576 1.00 0.00 H new ATOM 373 N LEU A 27 1.439 10.203 -0.044 1.00 0.00 N ATOM 374 CA LEU A 27 1.586 9.522 -1.325 1.00 0.00 C ATOM 375 C LEU A 27 0.380 9.782 -2.222 1.00 0.00 C ATOM 376 O LEU A 27 -0.767 9.625 -1.800 1.00 0.00 O ATOM 377 CB LEU A 27 1.761 8.018 -1.109 1.00 0.00 C ATOM 378 CG LEU A 27 1.996 7.182 -2.368 1.00 0.00 C ATOM 379 CD1 LEU A 27 3.355 7.497 -2.973 1.00 0.00 C ATOM 380 CD2 LEU A 27 1.883 5.698 -2.050 1.00 0.00 C ATOM 0 H LEU A 27 1.136 9.600 0.721 1.00 0.00 H new ATOM 0 HA LEU A 27 2.474 9.917 -1.818 1.00 0.00 H new ATOM 0 HB2 LEU A 27 2.602 7.864 -0.432 1.00 0.00 H new ATOM 0 HB3 LEU A 27 0.872 7.638 -0.605 1.00 0.00 H new ATOM 0 HG LEU A 27 1.229 7.437 -3.099 1.00 0.00 H new ATOM 0 HD11 LEU A 27 3.504 6.892 -3.868 1.00 0.00 H new ATOM 0 HD12 LEU A 27 3.400 8.554 -3.237 1.00 0.00 H new ATOM 0 HD13 LEU A 27 4.137 7.271 -2.248 1.00 0.00 H new ATOM 0 HD21 LEU A 27 2.053 5.118 -2.957 1.00 0.00 H new ATOM 0 HD22 LEU A 27 2.628 5.428 -1.302 1.00 0.00 H new ATOM 0 HD23 LEU A 27 0.887 5.484 -1.663 1.00 0.00 H new ATOM 392 N THR A 28 0.646 10.179 -3.463 1.00 0.00 N ATOM 393 CA THR A 28 -0.418 10.459 -4.420 1.00 0.00 C ATOM 394 C THR A 28 -0.755 9.222 -5.245 1.00 0.00 C ATOM 395 O THR A 28 0.115 8.638 -5.891 1.00 0.00 O ATOM 396 CB THR A 28 -0.028 11.606 -5.371 1.00 0.00 C ATOM 397 OG1 THR A 28 0.347 12.763 -4.617 1.00 0.00 O ATOM 398 CG2 THR A 28 -1.181 11.952 -6.301 1.00 0.00 C ATOM 0 H THR A 28 1.589 10.314 -3.829 1.00 0.00 H new ATOM 0 HA THR A 28 -1.294 10.756 -3.843 1.00 0.00 H new ATOM 0 HB THR A 28 0.819 11.277 -5.973 1.00 0.00 H new ATOM 0 HG1 THR A 28 -0.400 13.397 -4.597 1.00 0.00 H new ATOM 0 HG21 THR A 28 -0.883 12.765 -6.964 1.00 0.00 H new ATOM 0 HG22 THR A 28 -1.444 11.077 -6.895 1.00 0.00 H new ATOM 0 HG23 THR A 28 -2.043 12.263 -5.711 1.00 0.00 H new ATOM 406 N PHE A 29 -2.024 8.827 -5.218 1.00 0.00 N ATOM 407 CA PHE A 29 -2.477 7.659 -5.963 1.00 0.00 C ATOM 408 C PHE A 29 -3.916 7.840 -6.436 1.00 0.00 C ATOM 409 O PHE A 29 -4.554 8.850 -6.143 1.00 0.00 O ATOM 410 CB PHE A 29 -2.366 6.402 -5.098 1.00 0.00 C ATOM 411 CG PHE A 29 -3.077 6.517 -3.780 1.00 0.00 C ATOM 412 CD1 PHE A 29 -4.434 6.257 -3.684 1.00 0.00 C ATOM 413 CD2 PHE A 29 -2.387 6.884 -2.636 1.00 0.00 C ATOM 414 CE1 PHE A 29 -5.090 6.364 -2.472 1.00 0.00 C ATOM 415 CE2 PHE A 29 -3.038 6.991 -1.421 1.00 0.00 C ATOM 416 CZ PHE A 29 -4.391 6.730 -1.339 1.00 0.00 C ATOM 0 H PHE A 29 -2.756 9.299 -4.688 1.00 0.00 H new ATOM 0 HA PHE A 29 -1.837 7.547 -6.838 1.00 0.00 H new ATOM 0 HB2 PHE A 29 -2.774 5.554 -5.649 1.00 0.00 H new ATOM 0 HB3 PHE A 29 -1.313 6.187 -4.916 1.00 0.00 H new ATOM 0 HD1 PHE A 29 -4.986 5.967 -4.566 1.00 0.00 H new ATOM 0 HD2 PHE A 29 -1.328 7.089 -2.694 1.00 0.00 H new ATOM 0 HE1 PHE A 29 -6.149 6.161 -2.411 1.00 0.00 H new ATOM 0 HE2 PHE A 29 -2.488 7.279 -0.537 1.00 0.00 H new ATOM 0 HZ PHE A 29 -4.902 6.812 -0.391 1.00 0.00 H new ATOM 426 N ILE A 30 -4.420 6.853 -7.170 1.00 0.00 N ATOM 427 CA ILE A 30 -5.783 6.903 -7.682 1.00 0.00 C ATOM 428 C ILE A 30 -6.456 5.536 -7.589 1.00 0.00 C ATOM 429 O ILE A 30 -5.786 4.511 -7.472 1.00 0.00 O ATOM 430 CB ILE A 30 -5.817 7.380 -9.146 1.00 0.00 C ATOM 431 CG1 ILE A 30 -4.987 6.446 -10.029 1.00 0.00 C ATOM 432 CG2 ILE A 30 -5.306 8.809 -9.249 1.00 0.00 C ATOM 433 CD1 ILE A 30 -5.464 6.388 -11.463 1.00 0.00 C ATOM 0 H ILE A 30 -3.905 6.010 -7.423 1.00 0.00 H new ATOM 0 HA ILE A 30 -6.327 7.616 -7.063 1.00 0.00 H new ATOM 0 HB ILE A 30 -6.849 7.358 -9.496 1.00 0.00 H new ATOM 0 HG12 ILE A 30 -3.947 6.773 -10.013 1.00 0.00 H new ATOM 0 HG13 ILE A 30 -5.012 5.442 -9.606 1.00 0.00 H new ATOM 0 HG21 ILE A 30 -5.336 9.132 -10.290 1.00 0.00 H new ATOM 0 HG22 ILE A 30 -5.935 9.465 -8.647 1.00 0.00 H new ATOM 0 HG23 ILE A 30 -4.280 8.856 -8.884 1.00 0.00 H new ATOM 0 HD11 ILE A 30 -4.829 5.707 -12.030 1.00 0.00 H new ATOM 0 HD12 ILE A 30 -6.494 6.032 -11.490 1.00 0.00 H new ATOM 0 HD13 ILE A 30 -5.413 7.384 -11.904 1.00 0.00 H new ATOM 445 N GLU A 31 -7.784 5.532 -7.644 1.00 0.00 N ATOM 446 CA GLU A 31 -8.547 4.291 -7.567 1.00 0.00 C ATOM 447 C GLU A 31 -8.064 3.290 -8.612 1.00 0.00 C ATOM 448 O GLU A 31 -7.988 3.604 -9.799 1.00 0.00 O ATOM 449 CB GLU A 31 -10.038 4.571 -7.762 1.00 0.00 C ATOM 450 CG GLU A 31 -10.909 3.330 -7.655 1.00 0.00 C ATOM 451 CD GLU A 31 -12.199 3.454 -8.442 1.00 0.00 C ATOM 452 OE1 GLU A 31 -12.128 3.660 -9.671 1.00 0.00 O ATOM 453 OE2 GLU A 31 -13.281 3.343 -7.827 1.00 0.00 O ATOM 0 H GLU A 31 -8.353 6.373 -7.741 1.00 0.00 H new ATOM 0 HA GLU A 31 -8.393 3.859 -6.578 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -10.363 5.298 -7.018 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -10.189 5.027 -8.740 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -10.350 2.466 -8.014 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -11.143 3.144 -6.607 1.00 0.00 H new ATOM 460 N GLY A 32 -7.740 2.082 -8.161 1.00 0.00 N ATOM 461 CA GLY A 32 -7.268 1.054 -9.070 1.00 0.00 C ATOM 462 C GLY A 32 -5.757 0.953 -9.099 1.00 0.00 C ATOM 463 O GLY A 32 -5.168 0.667 -10.140 1.00 0.00 O ATOM 0 H GLY A 32 -7.796 1.797 -7.183 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -7.687 0.092 -8.775 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -7.634 1.266 -10.075 1.00 0.00 H new ATOM 467 N GLU A 33 -5.127 1.193 -7.953 1.00 0.00 N ATOM 468 CA GLU A 33 -3.674 1.131 -7.853 1.00 0.00 C ATOM 469 C GLU A 33 -3.244 0.171 -6.747 1.00 0.00 C ATOM 470 O GLU A 33 -3.944 0.005 -5.748 1.00 0.00 O ATOM 471 CB GLU A 33 -3.099 2.523 -7.584 1.00 0.00 C ATOM 472 CG GLU A 33 -3.208 3.466 -8.772 1.00 0.00 C ATOM 473 CD GLU A 33 -2.183 3.168 -9.849 1.00 0.00 C ATOM 474 OE1 GLU A 33 -2.024 1.983 -10.206 1.00 0.00 O ATOM 475 OE2 GLU A 33 -1.539 4.122 -10.334 1.00 0.00 O ATOM 0 H GLU A 33 -5.600 1.432 -7.082 1.00 0.00 H new ATOM 0 HA GLU A 33 -3.287 0.762 -8.803 1.00 0.00 H new ATOM 0 HB2 GLU A 33 -3.618 2.963 -6.732 1.00 0.00 H new ATOM 0 HB3 GLU A 33 -2.050 2.426 -7.303 1.00 0.00 H new ATOM 0 HG2 GLU A 33 -4.209 3.394 -9.198 1.00 0.00 H new ATOM 0 HG3 GLU A 33 -3.081 4.493 -8.429 1.00 0.00 H new ATOM 482 N VAL A 34 -2.090 -0.460 -6.935 1.00 0.00 N ATOM 483 CA VAL A 34 -1.566 -1.404 -5.954 1.00 0.00 C ATOM 484 C VAL A 34 -0.394 -0.804 -5.186 1.00 0.00 C ATOM 485 O VAL A 34 0.499 -0.194 -5.773 1.00 0.00 O ATOM 486 CB VAL A 34 -1.110 -2.714 -6.624 1.00 0.00 C ATOM 487 CG1 VAL A 34 -0.542 -3.674 -5.589 1.00 0.00 C ATOM 488 CG2 VAL A 34 -2.264 -3.355 -7.381 1.00 0.00 C ATOM 0 H VAL A 34 -1.500 -0.335 -7.757 1.00 0.00 H new ATOM 0 HA VAL A 34 -2.377 -1.623 -5.260 1.00 0.00 H new ATOM 0 HB VAL A 34 -0.321 -2.480 -7.339 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -0.225 -4.594 -6.081 1.00 0.00 H new ATOM 0 HG12 VAL A 34 0.314 -3.213 -5.096 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -1.307 -3.904 -4.848 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -1.924 -4.279 -7.848 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -3.076 -3.576 -6.688 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -2.620 -2.670 -8.150 1.00 0.00 H new ATOM 498 N ILE A 35 -0.404 -0.983 -3.869 1.00 0.00 N ATOM 499 CA ILE A 35 0.659 -0.460 -3.020 1.00 0.00 C ATOM 500 C ILE A 35 1.318 -1.575 -2.216 1.00 0.00 C ATOM 501 O ILE A 35 0.650 -2.503 -1.757 1.00 0.00 O ATOM 502 CB ILE A 35 0.129 0.611 -2.049 1.00 0.00 C ATOM 503 CG1 ILE A 35 -0.496 1.772 -2.827 1.00 0.00 C ATOM 504 CG2 ILE A 35 1.249 1.113 -1.150 1.00 0.00 C ATOM 505 CD1 ILE A 35 -1.390 2.653 -1.984 1.00 0.00 C ATOM 0 H ILE A 35 -1.136 -1.486 -3.367 1.00 0.00 H new ATOM 0 HA ILE A 35 1.397 -0.006 -3.682 1.00 0.00 H new ATOM 0 HB ILE A 35 -0.641 0.161 -1.422 1.00 0.00 H new ATOM 0 HG12 ILE A 35 0.300 2.381 -3.256 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -1.075 1.371 -3.659 1.00 0.00 H new ATOM 0 HG21 ILE A 35 0.858 1.869 -0.470 1.00 0.00 H new ATOM 0 HG22 ILE A 35 1.654 0.281 -0.574 1.00 0.00 H new ATOM 0 HG23 ILE A 35 2.039 1.549 -1.762 1.00 0.00 H new ATOM 0 HD11 ILE A 35 -1.798 3.454 -2.601 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -2.207 2.058 -1.576 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -0.811 3.083 -1.167 1.00 0.00 H new ATOM 517 N ILE A 36 2.634 -1.479 -2.050 1.00 0.00 N ATOM 518 CA ILE A 36 3.383 -2.478 -1.298 1.00 0.00 C ATOM 519 C ILE A 36 3.753 -1.961 0.088 1.00 0.00 C ATOM 520 O ILE A 36 4.641 -1.121 0.232 1.00 0.00 O ATOM 521 CB ILE A 36 4.668 -2.892 -2.039 1.00 0.00 C ATOM 522 CG1 ILE A 36 4.325 -3.494 -3.403 1.00 0.00 C ATOM 523 CG2 ILE A 36 5.467 -3.880 -1.203 1.00 0.00 C ATOM 524 CD1 ILE A 36 3.518 -4.771 -3.314 1.00 0.00 C ATOM 0 H ILE A 36 3.202 -0.720 -2.426 1.00 0.00 H new ATOM 0 HA ILE A 36 2.734 -3.348 -1.196 1.00 0.00 H new ATOM 0 HB ILE A 36 5.280 -2.004 -2.199 1.00 0.00 H new ATOM 0 HG12 ILE A 36 3.767 -2.761 -3.985 1.00 0.00 H new ATOM 0 HG13 ILE A 36 5.249 -3.695 -3.945 1.00 0.00 H new ATOM 0 HG21 ILE A 36 6.372 -4.163 -1.740 1.00 0.00 H new ATOM 0 HG22 ILE A 36 5.738 -3.418 -0.254 1.00 0.00 H new ATOM 0 HG23 ILE A 36 4.864 -4.768 -1.015 1.00 0.00 H new ATOM 0 HD11 ILE A 36 3.311 -5.141 -4.318 1.00 0.00 H new ATOM 0 HD12 ILE A 36 4.083 -5.521 -2.760 1.00 0.00 H new ATOM 0 HD13 ILE A 36 2.578 -4.572 -2.800 1.00 0.00 H new ATOM 536 N VAL A 37 3.066 -2.470 1.106 1.00 0.00 N ATOM 537 CA VAL A 37 3.323 -2.062 2.482 1.00 0.00 C ATOM 538 C VAL A 37 4.651 -2.622 2.981 1.00 0.00 C ATOM 539 O VAL A 37 4.830 -3.837 3.073 1.00 0.00 O ATOM 540 CB VAL A 37 2.197 -2.524 3.424 1.00 0.00 C ATOM 541 CG1 VAL A 37 2.434 -2.006 4.835 1.00 0.00 C ATOM 542 CG2 VAL A 37 0.844 -2.067 2.901 1.00 0.00 C ATOM 0 H VAL A 37 2.327 -3.166 1.004 1.00 0.00 H new ATOM 0 HA VAL A 37 3.366 -0.973 2.487 1.00 0.00 H new ATOM 0 HB VAL A 37 2.200 -3.613 3.457 1.00 0.00 H new ATOM 0 HG11 VAL A 37 1.628 -2.343 5.486 1.00 0.00 H new ATOM 0 HG12 VAL A 37 3.385 -2.387 5.208 1.00 0.00 H new ATOM 0 HG13 VAL A 37 2.460 -0.916 4.823 1.00 0.00 H new ATOM 0 HG21 VAL A 37 0.060 -2.402 3.579 1.00 0.00 H new ATOM 0 HG22 VAL A 37 0.827 -0.979 2.837 1.00 0.00 H new ATOM 0 HG23 VAL A 37 0.674 -2.492 1.912 1.00 0.00 H new ATOM 552 N THR A 38 5.580 -1.728 3.304 1.00 0.00 N ATOM 553 CA THR A 38 6.892 -2.132 3.794 1.00 0.00 C ATOM 554 C THR A 38 7.124 -1.636 5.217 1.00 0.00 C ATOM 555 O THR A 38 7.693 -2.345 6.046 1.00 0.00 O ATOM 556 CB THR A 38 8.019 -1.601 2.887 1.00 0.00 C ATOM 557 OG1 THR A 38 8.031 -0.169 2.909 1.00 0.00 O ATOM 558 CG2 THR A 38 7.838 -2.089 1.458 1.00 0.00 C ATOM 0 H THR A 38 5.448 -0.719 3.235 1.00 0.00 H new ATOM 0 HA THR A 38 6.911 -3.222 3.784 1.00 0.00 H new ATOM 0 HB THR A 38 8.969 -1.978 3.266 1.00 0.00 H new ATOM 0 HG1 THR A 38 8.751 0.161 2.332 1.00 0.00 H new ATOM 0 HG21 THR A 38 8.645 -1.702 0.836 1.00 0.00 H new ATOM 0 HG22 THR A 38 7.857 -3.179 1.440 1.00 0.00 H new ATOM 0 HG23 THR A 38 6.881 -1.737 1.072 1.00 0.00 H new ATOM 566 N GLY A 39 6.679 -0.413 5.493 1.00 0.00 N ATOM 567 CA GLY A 39 6.848 0.156 6.817 1.00 0.00 C ATOM 568 C GLY A 39 5.553 0.703 7.382 1.00 0.00 C ATOM 569 O GLY A 39 5.403 1.913 7.547 1.00 0.00 O ATOM 0 H GLY A 39 6.205 0.193 4.823 1.00 0.00 H new ATOM 0 HA2 GLY A 39 7.241 -0.607 7.489 1.00 0.00 H new ATOM 0 HA3 GLY A 39 7.588 0.955 6.774 1.00 0.00 H new ATOM 573 N GLU A 40 4.613 -0.189 7.677 1.00 0.00 N ATOM 574 CA GLU A 40 3.323 0.212 8.224 1.00 0.00 C ATOM 575 C GLU A 40 3.505 1.137 9.425 1.00 0.00 C ATOM 576 O GLU A 40 3.947 0.708 10.490 1.00 0.00 O ATOM 577 CB GLU A 40 2.511 -1.019 8.633 1.00 0.00 C ATOM 578 CG GLU A 40 3.056 -1.725 9.864 1.00 0.00 C ATOM 579 CD GLU A 40 4.563 -1.889 9.824 1.00 0.00 C ATOM 580 OE1 GLU A 40 5.071 -2.465 8.838 1.00 0.00 O ATOM 581 OE2 GLU A 40 5.235 -1.441 10.775 1.00 0.00 O ATOM 0 H GLU A 40 4.721 -1.195 7.546 1.00 0.00 H new ATOM 0 HA GLU A 40 2.781 0.753 7.448 1.00 0.00 H new ATOM 0 HB2 GLU A 40 1.481 -0.718 8.823 1.00 0.00 H new ATOM 0 HB3 GLU A 40 2.489 -1.722 7.801 1.00 0.00 H new ATOM 0 HG2 GLU A 40 2.779 -1.160 10.754 1.00 0.00 H new ATOM 0 HG3 GLU A 40 2.590 -2.706 9.951 1.00 0.00 H new ATOM 588 N GLU A 41 3.161 2.409 9.243 1.00 0.00 N ATOM 589 CA GLU A 41 3.289 3.394 10.310 1.00 0.00 C ATOM 590 C GLU A 41 2.404 3.025 11.498 1.00 0.00 C ATOM 591 O GLU A 41 2.897 2.769 12.597 1.00 0.00 O ATOM 592 CB GLU A 41 2.917 4.786 9.796 1.00 0.00 C ATOM 593 CG GLU A 41 3.613 5.915 10.538 1.00 0.00 C ATOM 594 CD GLU A 41 3.275 5.935 12.016 1.00 0.00 C ATOM 595 OE1 GLU A 41 3.970 5.247 12.794 1.00 0.00 O ATOM 596 OE2 GLU A 41 2.317 6.641 12.396 1.00 0.00 O ATOM 0 H GLU A 41 2.792 2.780 8.368 1.00 0.00 H new ATOM 0 HA GLU A 41 4.328 3.403 10.640 1.00 0.00 H new ATOM 0 HB2 GLU A 41 3.165 4.851 8.737 1.00 0.00 H new ATOM 0 HB3 GLU A 41 1.838 4.919 9.879 1.00 0.00 H new ATOM 0 HG2 GLU A 41 4.692 5.814 10.417 1.00 0.00 H new ATOM 0 HG3 GLU A 41 3.330 6.868 10.091 1.00 0.00 H new ATOM 603 N ASP A 42 1.096 3.003 11.269 1.00 0.00 N ATOM 604 CA ASP A 42 0.141 2.667 12.320 1.00 0.00 C ATOM 605 C ASP A 42 -0.902 1.678 11.810 1.00 0.00 C ATOM 606 O ASP A 42 -0.823 1.209 10.675 1.00 0.00 O ATOM 607 CB ASP A 42 -0.546 3.931 12.838 1.00 0.00 C ATOM 608 CG ASP A 42 -0.876 4.908 11.727 1.00 0.00 C ATOM 609 OD1 ASP A 42 0.067 5.490 11.149 1.00 0.00 O ATOM 610 OD2 ASP A 42 -2.075 5.089 11.434 1.00 0.00 O ATOM 0 H ASP A 42 0.672 3.214 10.366 1.00 0.00 H new ATOM 0 HA ASP A 42 0.688 2.200 13.139 1.00 0.00 H new ATOM 0 HB2 ASP A 42 -1.463 3.655 13.359 1.00 0.00 H new ATOM 0 HB3 ASP A 42 0.100 4.419 13.567 1.00 0.00 H new ATOM 615 N GLN A 43 -1.878 1.366 12.656 1.00 0.00 N ATOM 616 CA GLN A 43 -2.935 0.431 12.291 1.00 0.00 C ATOM 617 C GLN A 43 -3.931 1.081 11.336 1.00 0.00 C ATOM 618 O GLN A 43 -4.677 0.394 10.640 1.00 0.00 O ATOM 619 CB GLN A 43 -3.661 -0.064 13.543 1.00 0.00 C ATOM 620 CG GLN A 43 -2.874 -1.097 14.334 1.00 0.00 C ATOM 621 CD GLN A 43 -1.822 -0.469 15.227 1.00 0.00 C ATOM 622 OE1 GLN A 43 -2.115 0.435 16.010 1.00 0.00 O ATOM 623 NE2 GLN A 43 -0.588 -0.946 15.114 1.00 0.00 N ATOM 0 H GLN A 43 -1.959 1.747 13.599 1.00 0.00 H new ATOM 0 HA GLN A 43 -2.476 -0.418 11.785 1.00 0.00 H new ATOM 0 HB2 GLN A 43 -3.878 0.788 14.188 1.00 0.00 H new ATOM 0 HB3 GLN A 43 -4.619 -0.495 13.251 1.00 0.00 H new ATOM 0 HG2 GLN A 43 -3.561 -1.683 14.945 1.00 0.00 H new ATOM 0 HG3 GLN A 43 -2.393 -1.789 13.643 1.00 0.00 H new ATOM 0 HE21 GLN A 43 -0.390 -1.696 14.452 1.00 0.00 H new ATOM 0 HE22 GLN A 43 0.162 -0.562 15.689 1.00 0.00 H new ATOM 632 N GLU A 44 -3.935 2.411 11.309 1.00 0.00 N ATOM 633 CA GLU A 44 -4.840 3.153 10.439 1.00 0.00 C ATOM 634 C GLU A 44 -4.130 3.591 9.162 1.00 0.00 C ATOM 635 O GLU A 44 -4.731 3.638 8.089 1.00 0.00 O ATOM 636 CB GLU A 44 -5.398 4.375 11.171 1.00 0.00 C ATOM 637 CG GLU A 44 -6.270 4.025 12.364 1.00 0.00 C ATOM 638 CD GLU A 44 -7.440 3.136 11.991 1.00 0.00 C ATOM 639 OE1 GLU A 44 -7.237 1.910 11.862 1.00 0.00 O ATOM 640 OE2 GLU A 44 -8.559 3.665 11.827 1.00 0.00 O ATOM 0 H GLU A 44 -3.323 2.995 11.879 1.00 0.00 H new ATOM 0 HA GLU A 44 -5.664 2.494 10.167 1.00 0.00 H new ATOM 0 HB2 GLU A 44 -4.568 4.996 11.508 1.00 0.00 H new ATOM 0 HB3 GLU A 44 -5.980 4.974 10.470 1.00 0.00 H new ATOM 0 HG2 GLU A 44 -5.663 3.523 13.118 1.00 0.00 H new ATOM 0 HG3 GLU A 44 -6.646 4.943 12.816 1.00 0.00 H new ATOM 647 N TRP A 45 -2.847 3.913 9.286 1.00 0.00 N ATOM 648 CA TRP A 45 -2.054 4.348 8.142 1.00 0.00 C ATOM 649 C TRP A 45 -0.860 3.425 7.923 1.00 0.00 C ATOM 650 O TRP A 45 -0.212 2.997 8.879 1.00 0.00 O ATOM 651 CB TRP A 45 -1.572 5.785 8.347 1.00 0.00 C ATOM 652 CG TRP A 45 -2.684 6.791 8.344 1.00 0.00 C ATOM 653 CD1 TRP A 45 -3.713 6.877 9.238 1.00 0.00 C ATOM 654 CD2 TRP A 45 -2.878 7.851 7.402 1.00 0.00 C ATOM 655 NE1 TRP A 45 -4.535 7.927 8.909 1.00 0.00 N ATOM 656 CE2 TRP A 45 -4.045 8.540 7.786 1.00 0.00 C ATOM 657 CE3 TRP A 45 -2.180 8.286 6.272 1.00 0.00 C ATOM 658 CZ2 TRP A 45 -4.526 9.639 7.079 1.00 0.00 C ATOM 659 CZ3 TRP A 45 -2.659 9.376 5.572 1.00 0.00 C ATOM 660 CH2 TRP A 45 -3.823 10.043 5.977 1.00 0.00 C ATOM 0 H TRP A 45 -2.334 3.881 10.167 1.00 0.00 H new ATOM 0 HA TRP A 45 -2.688 4.307 7.256 1.00 0.00 H new ATOM 0 HB2 TRP A 45 -1.036 5.849 9.294 1.00 0.00 H new ATOM 0 HB3 TRP A 45 -0.861 6.038 7.561 1.00 0.00 H new ATOM 0 HD1 TRP A 45 -3.859 6.216 10.080 1.00 0.00 H new ATOM 0 HE1 TRP A 45 -5.374 8.205 9.418 1.00 0.00 H new ATOM 0 HE3 TRP A 45 -1.282 7.779 5.952 1.00 0.00 H new ATOM 0 HZ2 TRP A 45 -5.423 10.154 7.390 1.00 0.00 H new ATOM 0 HZ3 TRP A 45 -2.127 9.720 4.697 1.00 0.00 H new ATOM 0 HH2 TRP A 45 -4.172 10.892 5.408 1.00 0.00 H new ATOM 671 N TRP A 46 -0.575 3.122 6.663 1.00 0.00 N ATOM 672 CA TRP A 46 0.541 2.249 6.320 1.00 0.00 C ATOM 673 C TRP A 46 1.466 2.918 5.309 1.00 0.00 C ATOM 674 O TRP A 46 1.067 3.853 4.614 1.00 0.00 O ATOM 675 CB TRP A 46 0.026 0.923 5.758 1.00 0.00 C ATOM 676 CG TRP A 46 -0.703 0.092 6.770 1.00 0.00 C ATOM 677 CD1 TRP A 46 -0.574 0.155 8.128 1.00 0.00 C ATOM 678 CD2 TRP A 46 -1.672 -0.928 6.504 1.00 0.00 C ATOM 679 NE1 TRP A 46 -1.405 -0.765 8.722 1.00 0.00 N ATOM 680 CE2 TRP A 46 -2.090 -1.441 7.747 1.00 0.00 C ATOM 681 CE3 TRP A 46 -2.230 -1.456 5.336 1.00 0.00 C ATOM 682 CZ2 TRP A 46 -3.037 -2.455 7.853 1.00 0.00 C ATOM 683 CZ3 TRP A 46 -3.169 -2.463 5.443 1.00 0.00 C ATOM 684 CH2 TRP A 46 -3.566 -2.955 6.694 1.00 0.00 C ATOM 0 H TRP A 46 -1.101 3.468 5.861 1.00 0.00 H new ATOM 0 HA TRP A 46 1.108 2.054 7.230 1.00 0.00 H new ATOM 0 HB2 TRP A 46 -0.639 1.126 4.918 1.00 0.00 H new ATOM 0 HB3 TRP A 46 0.867 0.351 5.367 1.00 0.00 H new ATOM 0 HD1 TRP A 46 0.084 0.828 8.657 1.00 0.00 H new ATOM 0 HE1 TRP A 46 -1.497 -0.919 9.726 1.00 0.00 H new ATOM 0 HE3 TRP A 46 -1.932 -1.083 4.367 1.00 0.00 H new ATOM 0 HZ2 TRP A 46 -3.344 -2.834 8.816 1.00 0.00 H new ATOM 0 HZ3 TRP A 46 -3.605 -2.879 4.547 1.00 0.00 H new ATOM 0 HH2 TRP A 46 -4.303 -3.743 6.744 1.00 0.00 H new ATOM 695 N ILE A 47 2.702 2.435 5.233 1.00 0.00 N ATOM 696 CA ILE A 47 3.682 2.987 4.307 1.00 0.00 C ATOM 697 C ILE A 47 4.079 1.961 3.251 1.00 0.00 C ATOM 698 O ILE A 47 4.200 0.771 3.542 1.00 0.00 O ATOM 699 CB ILE A 47 4.947 3.466 5.043 1.00 0.00 C ATOM 700 CG1 ILE A 47 4.570 4.414 6.184 1.00 0.00 C ATOM 701 CG2 ILE A 47 5.897 4.150 4.072 1.00 0.00 C ATOM 702 CD1 ILE A 47 5.740 4.796 7.063 1.00 0.00 C ATOM 0 H ILE A 47 3.048 1.662 5.802 1.00 0.00 H new ATOM 0 HA ILE A 47 3.210 3.841 3.821 1.00 0.00 H new ATOM 0 HB ILE A 47 5.454 2.599 5.467 1.00 0.00 H new ATOM 0 HG12 ILE A 47 4.131 5.319 5.764 1.00 0.00 H new ATOM 0 HG13 ILE A 47 3.803 3.943 6.798 1.00 0.00 H new ATOM 0 HG21 ILE A 47 6.786 4.483 4.607 1.00 0.00 H new ATOM 0 HG22 ILE A 47 6.186 3.448 3.290 1.00 0.00 H new ATOM 0 HG23 ILE A 47 5.401 5.010 3.622 1.00 0.00 H new ATOM 0 HD11 ILE A 47 5.399 5.469 7.850 1.00 0.00 H new ATOM 0 HD12 ILE A 47 6.166 3.899 7.512 1.00 0.00 H new ATOM 0 HD13 ILE A 47 6.499 5.296 6.461 1.00 0.00 H new ATOM 714 N GLY A 48 4.285 2.430 2.024 1.00 0.00 N ATOM 715 CA GLY A 48 4.670 1.540 0.945 1.00 0.00 C ATOM 716 C GLY A 48 5.054 2.289 -0.316 1.00 0.00 C ATOM 717 O GLY A 48 5.224 3.509 -0.294 1.00 0.00 O ATOM 0 H GLY A 48 4.192 3.410 1.758 1.00 0.00 H new ATOM 0 HA2 GLY A 48 5.510 0.924 1.268 1.00 0.00 H new ATOM 0 HA3 GLY A 48 3.845 0.863 0.725 1.00 0.00 H new ATOM 721 N HIS A 49 5.193 1.560 -1.417 1.00 0.00 N ATOM 722 CA HIS A 49 5.562 2.163 -2.694 1.00 0.00 C ATOM 723 C HIS A 49 4.730 1.578 -3.831 1.00 0.00 C ATOM 724 O HIS A 49 4.450 0.380 -3.856 1.00 0.00 O ATOM 725 CB HIS A 49 7.050 1.949 -2.971 1.00 0.00 C ATOM 726 CG HIS A 49 7.484 0.522 -2.847 1.00 0.00 C ATOM 727 ND1 HIS A 49 7.031 -0.477 -3.683 1.00 0.00 N ATOM 728 CD2 HIS A 49 8.336 -0.073 -1.979 1.00 0.00 C ATOM 729 CE1 HIS A 49 7.585 -1.626 -3.334 1.00 0.00 C ATOM 730 NE2 HIS A 49 8.381 -1.407 -2.302 1.00 0.00 N ATOM 0 H HIS A 49 5.056 0.550 -1.452 1.00 0.00 H new ATOM 0 HA HIS A 49 5.362 3.233 -2.635 1.00 0.00 H new ATOM 0 HB2 HIS A 49 7.278 2.303 -3.976 1.00 0.00 H new ATOM 0 HB3 HIS A 49 7.631 2.558 -2.279 1.00 0.00 H new ATOM 0 HD1 HIS A 49 6.372 -0.350 -4.451 1.00 0.00 H new ATOM 0 HD2 HIS A 49 8.879 0.411 -1.181 1.00 0.00 H new ATOM 0 HE1 HIS A 49 7.416 -2.580 -3.811 1.00 0.00 H new ATOM 739 N ILE A 50 4.339 2.433 -4.771 1.00 0.00 N ATOM 740 CA ILE A 50 3.540 1.999 -5.911 1.00 0.00 C ATOM 741 C ILE A 50 4.219 0.854 -6.654 1.00 0.00 C ATOM 742 O ILE A 50 5.279 1.033 -7.253 1.00 0.00 O ATOM 743 CB ILE A 50 3.288 3.158 -6.894 1.00 0.00 C ATOM 744 CG1 ILE A 50 2.448 4.249 -6.226 1.00 0.00 C ATOM 745 CG2 ILE A 50 2.600 2.646 -8.151 1.00 0.00 C ATOM 746 CD1 ILE A 50 1.143 3.741 -5.655 1.00 0.00 C ATOM 0 H ILE A 50 4.562 3.428 -4.766 1.00 0.00 H new ATOM 0 HA ILE A 50 2.585 1.655 -5.515 1.00 0.00 H new ATOM 0 HB ILE A 50 4.248 3.589 -7.179 1.00 0.00 H new ATOM 0 HG12 ILE A 50 3.031 4.707 -5.427 1.00 0.00 H new ATOM 0 HG13 ILE A 50 2.236 5.031 -6.955 1.00 0.00 H new ATOM 0 HG21 ILE A 50 2.429 3.476 -8.836 1.00 0.00 H new ATOM 0 HG22 ILE A 50 3.233 1.902 -8.634 1.00 0.00 H new ATOM 0 HG23 ILE A 50 1.645 2.193 -7.884 1.00 0.00 H new ATOM 0 HD11 ILE A 50 0.600 4.568 -5.197 1.00 0.00 H new ATOM 0 HD12 ILE A 50 0.540 3.309 -6.454 1.00 0.00 H new ATOM 0 HD13 ILE A 50 1.347 2.980 -4.902 1.00 0.00 H new ATOM 758 N GLU A 51 3.598 -0.320 -6.615 1.00 0.00 N ATOM 759 CA GLU A 51 4.143 -1.494 -7.286 1.00 0.00 C ATOM 760 C GLU A 51 4.853 -1.101 -8.579 1.00 0.00 C ATOM 761 O GLU A 51 4.321 -0.337 -9.383 1.00 0.00 O ATOM 762 CB GLU A 51 3.029 -2.499 -7.588 1.00 0.00 C ATOM 763 CG GLU A 51 3.541 -3.873 -7.987 1.00 0.00 C ATOM 764 CD GLU A 51 4.119 -3.895 -9.389 1.00 0.00 C ATOM 765 OE1 GLU A 51 3.580 -3.184 -10.264 1.00 0.00 O ATOM 766 OE2 GLU A 51 5.109 -4.621 -9.612 1.00 0.00 O ATOM 0 H GLU A 51 2.718 -0.484 -6.126 1.00 0.00 H new ATOM 0 HA GLU A 51 4.870 -1.958 -6.619 1.00 0.00 H new ATOM 0 HB2 GLU A 51 2.393 -2.599 -6.708 1.00 0.00 H new ATOM 0 HB3 GLU A 51 2.404 -2.106 -8.390 1.00 0.00 H new ATOM 0 HG2 GLU A 51 4.305 -4.192 -7.278 1.00 0.00 H new ATOM 0 HG3 GLU A 51 2.726 -4.593 -7.923 1.00 0.00 H new ATOM 773 N GLY A 52 6.057 -1.630 -8.770 1.00 0.00 N ATOM 774 CA GLY A 52 6.820 -1.323 -9.966 1.00 0.00 C ATOM 775 C GLY A 52 7.625 -0.046 -9.827 1.00 0.00 C ATOM 776 O GLY A 52 8.793 0.004 -10.216 1.00 0.00 O ATOM 0 H GLY A 52 6.518 -2.265 -8.119 1.00 0.00 H new ATOM 0 HA2 GLY A 52 7.493 -2.151 -10.187 1.00 0.00 H new ATOM 0 HA3 GLY A 52 6.140 -1.230 -10.813 1.00 0.00 H new ATOM 780 N GLN A 53 7.001 0.988 -9.273 1.00 0.00 N ATOM 781 CA GLN A 53 7.667 2.273 -9.088 1.00 0.00 C ATOM 782 C GLN A 53 7.980 2.515 -7.615 1.00 0.00 C ATOM 783 O GLN A 53 7.176 3.073 -6.868 1.00 0.00 O ATOM 784 CB GLN A 53 6.794 3.406 -9.630 1.00 0.00 C ATOM 785 CG GLN A 53 6.997 3.674 -11.112 1.00 0.00 C ATOM 786 CD GLN A 53 6.457 5.025 -11.540 1.00 0.00 C ATOM 787 OE1 GLN A 53 7.218 5.936 -11.866 1.00 0.00 O ATOM 788 NE2 GLN A 53 5.136 5.160 -11.542 1.00 0.00 N ATOM 0 H GLN A 53 6.036 0.962 -8.944 1.00 0.00 H new ATOM 0 HA GLN A 53 8.606 2.252 -9.641 1.00 0.00 H new ATOM 0 HB2 GLN A 53 5.746 3.163 -9.453 1.00 0.00 H new ATOM 0 HB3 GLN A 53 7.008 4.317 -9.072 1.00 0.00 H new ATOM 0 HG2 GLN A 53 8.061 3.622 -11.344 1.00 0.00 H new ATOM 0 HG3 GLN A 53 6.506 2.891 -11.690 1.00 0.00 H new ATOM 0 HE21 GLN A 53 4.543 4.378 -11.264 1.00 0.00 H new ATOM 0 HE22 GLN A 53 4.714 6.046 -11.821 1.00 0.00 H new ATOM 797 N PRO A 54 9.176 2.086 -7.186 1.00 0.00 N ATOM 798 CA PRO A 54 9.623 2.246 -5.800 1.00 0.00 C ATOM 799 C PRO A 54 9.909 3.702 -5.447 1.00 0.00 C ATOM 800 O PRO A 54 9.637 4.144 -4.331 1.00 0.00 O ATOM 801 CB PRO A 54 10.911 1.420 -5.745 1.00 0.00 C ATOM 802 CG PRO A 54 11.408 1.399 -7.148 1.00 0.00 C ATOM 803 CD PRO A 54 10.185 1.412 -8.022 1.00 0.00 C ATOM 0 HA PRO A 54 8.863 1.925 -5.087 1.00 0.00 H new ATOM 0 HB2 PRO A 54 11.642 1.870 -5.073 1.00 0.00 H new ATOM 0 HB3 PRO A 54 10.719 0.412 -5.378 1.00 0.00 H new ATOM 0 HG2 PRO A 54 12.041 2.263 -7.350 1.00 0.00 H new ATOM 0 HG3 PRO A 54 12.011 0.511 -7.335 1.00 0.00 H new ATOM 0 HD2 PRO A 54 10.362 1.952 -8.952 1.00 0.00 H new ATOM 0 HD3 PRO A 54 9.874 0.403 -8.293 1.00 0.00 H new ATOM 811 N GLU A 55 10.460 4.441 -6.405 1.00 0.00 N ATOM 812 CA GLU A 55 10.783 5.847 -6.194 1.00 0.00 C ATOM 813 C GLU A 55 9.674 6.548 -5.412 1.00 0.00 C ATOM 814 O GLU A 55 9.942 7.414 -4.579 1.00 0.00 O ATOM 815 CB GLU A 55 10.998 6.551 -7.535 1.00 0.00 C ATOM 816 CG GLU A 55 9.819 6.426 -8.485 1.00 0.00 C ATOM 817 CD GLU A 55 10.139 6.923 -9.881 1.00 0.00 C ATOM 818 OE1 GLU A 55 11.071 6.375 -10.507 1.00 0.00 O ATOM 819 OE2 GLU A 55 9.459 7.859 -10.349 1.00 0.00 O ATOM 0 H GLU A 55 10.692 4.090 -7.334 1.00 0.00 H new ATOM 0 HA GLU A 55 11.704 5.899 -5.613 1.00 0.00 H new ATOM 0 HB2 GLU A 55 11.197 7.607 -7.353 1.00 0.00 H new ATOM 0 HB3 GLU A 55 11.885 6.138 -8.014 1.00 0.00 H new ATOM 0 HG2 GLU A 55 9.509 5.382 -8.537 1.00 0.00 H new ATOM 0 HG3 GLU A 55 8.975 6.990 -8.087 1.00 0.00 H new ATOM 826 N ARG A 56 8.432 6.167 -5.688 1.00 0.00 N ATOM 827 CA ARG A 56 7.284 6.759 -5.013 1.00 0.00 C ATOM 828 C ARG A 56 6.935 5.979 -3.748 1.00 0.00 C ATOM 829 O ARG A 56 6.418 4.863 -3.816 1.00 0.00 O ATOM 830 CB ARG A 56 6.076 6.796 -5.951 1.00 0.00 C ATOM 831 CG ARG A 56 6.213 7.805 -7.079 1.00 0.00 C ATOM 832 CD ARG A 56 5.027 7.744 -8.027 1.00 0.00 C ATOM 833 NE ARG A 56 3.917 8.579 -7.572 1.00 0.00 N ATOM 834 CZ ARG A 56 3.827 9.881 -7.818 1.00 0.00 C ATOM 835 NH1 ARG A 56 4.776 10.495 -8.513 1.00 0.00 N ATOM 836 NH2 ARG A 56 2.787 10.572 -7.370 1.00 0.00 N ATOM 0 H ARG A 56 8.195 5.451 -6.374 1.00 0.00 H new ATOM 0 HA ARG A 56 7.547 7.778 -4.730 1.00 0.00 H new ATOM 0 HB2 ARG A 56 5.927 5.804 -6.378 1.00 0.00 H new ATOM 0 HB3 ARG A 56 5.183 7.031 -5.371 1.00 0.00 H new ATOM 0 HG2 ARG A 56 6.296 8.809 -6.663 1.00 0.00 H new ATOM 0 HG3 ARG A 56 7.132 7.612 -7.632 1.00 0.00 H new ATOM 0 HD2 ARG A 56 5.340 8.067 -9.020 1.00 0.00 H new ATOM 0 HD3 ARG A 56 4.690 6.712 -8.119 1.00 0.00 H new ATOM 0 HE ARG A 56 3.170 8.137 -7.036 1.00 0.00 H new ATOM 0 HH11 ARG A 56 5.577 9.967 -8.860 1.00 0.00 H new ATOM 0 HH12 ARG A 56 4.705 11.495 -8.701 1.00 0.00 H new ATOM 0 HH21 ARG A 56 2.055 10.103 -6.836 1.00 0.00 H new ATOM 0 HH22 ARG A 56 2.719 11.572 -7.560 1.00 0.00 H new ATOM 850 N LYS A 57 7.221 6.573 -2.595 1.00 0.00 N ATOM 851 CA LYS A 57 6.938 5.937 -1.314 1.00 0.00 C ATOM 852 C LYS A 57 6.489 6.966 -0.282 1.00 0.00 C ATOM 853 O LYS A 57 7.251 7.855 0.095 1.00 0.00 O ATOM 854 CB LYS A 57 8.175 5.194 -0.806 1.00 0.00 C ATOM 855 CG LYS A 57 9.381 6.095 -0.594 1.00 0.00 C ATOM 856 CD LYS A 57 10.676 5.301 -0.599 1.00 0.00 C ATOM 857 CE LYS A 57 11.217 5.126 -2.010 1.00 0.00 C ATOM 858 NZ LYS A 57 12.701 5.007 -2.025 1.00 0.00 N ATOM 0 H LYS A 57 7.649 7.496 -2.521 1.00 0.00 H new ATOM 0 HA LYS A 57 6.129 5.222 -1.463 1.00 0.00 H new ATOM 0 HB2 LYS A 57 7.931 4.700 0.134 1.00 0.00 H new ATOM 0 HB3 LYS A 57 8.437 4.412 -1.518 1.00 0.00 H new ATOM 0 HG2 LYS A 57 9.414 6.852 -1.378 1.00 0.00 H new ATOM 0 HG3 LYS A 57 9.280 6.623 0.354 1.00 0.00 H new ATOM 0 HD2 LYS A 57 11.418 5.810 0.016 1.00 0.00 H new ATOM 0 HD3 LYS A 57 10.506 4.323 -0.149 1.00 0.00 H new ATOM 0 HE2 LYS A 57 10.777 4.236 -2.460 1.00 0.00 H new ATOM 0 HE3 LYS A 57 10.915 5.975 -2.623 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 13.030 4.889 -3.005 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 13.122 5.867 -1.619 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 12.989 4.182 -1.462 1.00 0.00 H new ATOM 872 N GLY A 58 5.246 6.838 0.175 1.00 0.00 N ATOM 873 CA GLY A 58 4.719 7.764 1.160 1.00 0.00 C ATOM 874 C GLY A 58 3.532 7.195 1.913 1.00 0.00 C ATOM 875 O GLY A 58 2.702 6.493 1.337 1.00 0.00 O ATOM 0 H GLY A 58 4.596 6.110 -0.120 1.00 0.00 H new ATOM 0 HA2 GLY A 58 5.506 8.022 1.869 1.00 0.00 H new ATOM 0 HA3 GLY A 58 4.422 8.688 0.664 1.00 0.00 H new ATOM 879 N VAL A 59 3.453 7.497 3.205 1.00 0.00 N ATOM 880 CA VAL A 59 2.361 7.011 4.039 1.00 0.00 C ATOM 881 C VAL A 59 1.011 7.265 3.377 1.00 0.00 C ATOM 882 O VAL A 59 0.820 8.273 2.695 1.00 0.00 O ATOM 883 CB VAL A 59 2.374 7.677 5.427 1.00 0.00 C ATOM 884 CG1 VAL A 59 2.056 9.160 5.310 1.00 0.00 C ATOM 885 CG2 VAL A 59 1.391 6.985 6.359 1.00 0.00 C ATOM 0 H VAL A 59 4.133 8.077 3.697 1.00 0.00 H new ATOM 0 HA VAL A 59 2.508 5.938 4.160 1.00 0.00 H new ATOM 0 HB VAL A 59 3.373 7.576 5.850 1.00 0.00 H new ATOM 0 HG11 VAL A 59 2.070 9.614 6.301 1.00 0.00 H new ATOM 0 HG12 VAL A 59 2.802 9.643 4.679 1.00 0.00 H new ATOM 0 HG13 VAL A 59 1.068 9.286 4.866 1.00 0.00 H new ATOM 0 HG21 VAL A 59 1.413 7.469 7.336 1.00 0.00 H new ATOM 0 HG22 VAL A 59 0.386 7.053 5.943 1.00 0.00 H new ATOM 0 HG23 VAL A 59 1.669 5.936 6.467 1.00 0.00 H new ATOM 895 N PHE A 60 0.073 6.345 3.584 1.00 0.00 N ATOM 896 CA PHE A 60 -1.260 6.469 3.008 1.00 0.00 C ATOM 897 C PHE A 60 -2.313 5.880 3.941 1.00 0.00 C ATOM 898 O PHE A 60 -2.052 4.949 4.704 1.00 0.00 O ATOM 899 CB PHE A 60 -1.319 5.769 1.648 1.00 0.00 C ATOM 900 CG PHE A 60 -0.830 4.350 1.684 1.00 0.00 C ATOM 901 CD1 PHE A 60 0.527 4.070 1.706 1.00 0.00 C ATOM 902 CD2 PHE A 60 -1.727 3.294 1.695 1.00 0.00 C ATOM 903 CE1 PHE A 60 0.979 2.764 1.737 1.00 0.00 C ATOM 904 CE2 PHE A 60 -1.281 1.986 1.727 1.00 0.00 C ATOM 905 CZ PHE A 60 0.074 1.721 1.750 1.00 0.00 C ATOM 0 H PHE A 60 0.213 5.506 4.147 1.00 0.00 H new ATOM 0 HA PHE A 60 -1.472 7.530 2.873 1.00 0.00 H new ATOM 0 HB2 PHE A 60 -2.347 5.782 1.286 1.00 0.00 H new ATOM 0 HB3 PHE A 60 -0.722 6.333 0.932 1.00 0.00 H new ATOM 0 HD1 PHE A 60 1.240 4.881 1.699 1.00 0.00 H new ATOM 0 HD2 PHE A 60 -2.788 3.495 1.678 1.00 0.00 H new ATOM 0 HE1 PHE A 60 2.039 2.559 1.751 1.00 0.00 H new ATOM 0 HE2 PHE A 60 -1.991 1.172 1.734 1.00 0.00 H new ATOM 0 HZ PHE A 60 0.425 0.700 1.778 1.00 0.00 H new ATOM 915 N PRO A 61 -3.533 6.434 3.882 1.00 0.00 N ATOM 916 CA PRO A 61 -4.650 5.980 4.715 1.00 0.00 C ATOM 917 C PRO A 61 -5.152 4.599 4.310 1.00 0.00 C ATOM 918 O PRO A 61 -5.596 4.396 3.180 1.00 0.00 O ATOM 919 CB PRO A 61 -5.731 7.035 4.466 1.00 0.00 C ATOM 920 CG PRO A 61 -5.413 7.592 3.121 1.00 0.00 C ATOM 921 CD PRO A 61 -3.914 7.548 2.997 1.00 0.00 C ATOM 0 HA PRO A 61 -4.363 5.882 5.762 1.00 0.00 H new ATOM 0 HB2 PRO A 61 -6.727 6.594 4.486 1.00 0.00 H new ATOM 0 HB3 PRO A 61 -5.711 7.811 5.231 1.00 0.00 H new ATOM 0 HG2 PRO A 61 -5.887 7.005 2.334 1.00 0.00 H new ATOM 0 HG3 PRO A 61 -5.783 8.613 3.024 1.00 0.00 H new ATOM 0 HD2 PRO A 61 -3.601 7.370 1.968 1.00 0.00 H new ATOM 0 HD3 PRO A 61 -3.457 8.486 3.312 1.00 0.00 H new ATOM 929 N VAL A 62 -5.078 3.651 5.239 1.00 0.00 N ATOM 930 CA VAL A 62 -5.526 2.288 4.978 1.00 0.00 C ATOM 931 C VAL A 62 -7.001 2.259 4.595 1.00 0.00 C ATOM 932 O VAL A 62 -7.417 1.471 3.746 1.00 0.00 O ATOM 933 CB VAL A 62 -5.307 1.381 6.204 1.00 0.00 C ATOM 934 CG1 VAL A 62 -5.731 -0.047 5.894 1.00 0.00 C ATOM 935 CG2 VAL A 62 -3.853 1.429 6.648 1.00 0.00 C ATOM 0 H VAL A 62 -4.712 3.802 6.179 1.00 0.00 H new ATOM 0 HA VAL A 62 -4.930 1.912 4.146 1.00 0.00 H new ATOM 0 HB VAL A 62 -5.926 1.749 7.022 1.00 0.00 H new ATOM 0 HG11 VAL A 62 -5.569 -0.673 6.771 1.00 0.00 H new ATOM 0 HG12 VAL A 62 -6.788 -0.063 5.627 1.00 0.00 H new ATOM 0 HG13 VAL A 62 -5.140 -0.429 5.061 1.00 0.00 H new ATOM 0 HG21 VAL A 62 -3.716 0.783 7.515 1.00 0.00 H new ATOM 0 HG22 VAL A 62 -3.213 1.086 5.835 1.00 0.00 H new ATOM 0 HG23 VAL A 62 -3.587 2.452 6.913 1.00 0.00 H new ATOM 945 N SER A 63 -7.789 3.123 5.228 1.00 0.00 N ATOM 946 CA SER A 63 -9.219 3.194 4.956 1.00 0.00 C ATOM 947 C SER A 63 -9.478 3.472 3.477 1.00 0.00 C ATOM 948 O SER A 63 -10.563 3.200 2.963 1.00 0.00 O ATOM 949 CB SER A 63 -9.870 4.281 5.813 1.00 0.00 C ATOM 950 OG SER A 63 -9.219 5.527 5.635 1.00 0.00 O ATOM 0 H SER A 63 -7.460 3.783 5.933 1.00 0.00 H new ATOM 0 HA SER A 63 -9.660 2.230 5.209 1.00 0.00 H new ATOM 0 HB2 SER A 63 -10.923 4.376 5.548 1.00 0.00 H new ATOM 0 HB3 SER A 63 -9.830 3.993 6.864 1.00 0.00 H new ATOM 0 HG SER A 63 -9.654 6.206 6.192 1.00 0.00 H new ATOM 956 N PHE A 64 -8.473 4.017 2.800 1.00 0.00 N ATOM 957 CA PHE A 64 -8.591 4.334 1.381 1.00 0.00 C ATOM 958 C PHE A 64 -8.259 3.117 0.523 1.00 0.00 C ATOM 959 O PHE A 64 -8.728 2.996 -0.609 1.00 0.00 O ATOM 960 CB PHE A 64 -7.665 5.497 1.019 1.00 0.00 C ATOM 961 CG PHE A 64 -8.219 6.842 1.389 1.00 0.00 C ATOM 962 CD1 PHE A 64 -8.636 7.102 2.685 1.00 0.00 C ATOM 963 CD2 PHE A 64 -8.322 7.850 0.443 1.00 0.00 C ATOM 964 CE1 PHE A 64 -9.147 8.340 3.028 1.00 0.00 C ATOM 965 CE2 PHE A 64 -8.831 9.089 0.780 1.00 0.00 C ATOM 966 CZ PHE A 64 -9.243 9.334 2.075 1.00 0.00 C ATOM 0 H PHE A 64 -7.568 4.248 3.210 1.00 0.00 H new ATOM 0 HA PHE A 64 -9.623 4.625 1.183 1.00 0.00 H new ATOM 0 HB2 PHE A 64 -6.707 5.357 1.520 1.00 0.00 H new ATOM 0 HB3 PHE A 64 -7.470 5.476 -0.053 1.00 0.00 H new ATOM 0 HD1 PHE A 64 -8.561 6.329 3.435 1.00 0.00 H new ATOM 0 HD2 PHE A 64 -8.000 7.664 -0.571 1.00 0.00 H new ATOM 0 HE1 PHE A 64 -9.471 8.529 4.041 1.00 0.00 H new ATOM 0 HE2 PHE A 64 -8.907 9.865 0.032 1.00 0.00 H new ATOM 0 HZ PHE A 64 -9.640 10.302 2.342 1.00 0.00 H new ATOM 976 N VAL A 65 -7.445 2.219 1.069 1.00 0.00 N ATOM 977 CA VAL A 65 -7.049 1.011 0.355 1.00 0.00 C ATOM 978 C VAL A 65 -7.633 -0.233 1.014 1.00 0.00 C ATOM 979 O VAL A 65 -8.159 -0.171 2.126 1.00 0.00 O ATOM 980 CB VAL A 65 -5.518 0.874 0.290 1.00 0.00 C ATOM 981 CG1 VAL A 65 -4.879 2.197 -0.103 1.00 0.00 C ATOM 982 CG2 VAL A 65 -4.970 0.384 1.623 1.00 0.00 C ATOM 0 H VAL A 65 -7.047 2.305 2.004 1.00 0.00 H new ATOM 0 HA VAL A 65 -7.441 1.099 -0.658 1.00 0.00 H new ATOM 0 HB VAL A 65 -5.269 0.137 -0.473 1.00 0.00 H new ATOM 0 HG11 VAL A 65 -3.796 2.080 -0.144 1.00 0.00 H new ATOM 0 HG12 VAL A 65 -5.248 2.503 -1.082 1.00 0.00 H new ATOM 0 HG13 VAL A 65 -5.134 2.958 0.635 1.00 0.00 H new ATOM 0 HG21 VAL A 65 -3.886 0.293 1.559 1.00 0.00 H new ATOM 0 HG22 VAL A 65 -5.229 1.096 2.407 1.00 0.00 H new ATOM 0 HG23 VAL A 65 -5.403 -0.588 1.859 1.00 0.00 H new ATOM 992 N HIS A 66 -7.537 -1.363 0.322 1.00 0.00 N ATOM 993 CA HIS A 66 -8.055 -2.625 0.841 1.00 0.00 C ATOM 994 C HIS A 66 -7.054 -3.754 0.620 1.00 0.00 C ATOM 995 O HIS A 66 -6.423 -3.841 -0.434 1.00 0.00 O ATOM 996 CB HIS A 66 -9.385 -2.968 0.171 1.00 0.00 C ATOM 997 CG HIS A 66 -9.241 -3.848 -1.032 1.00 0.00 C ATOM 998 ND1 HIS A 66 -8.823 -3.381 -2.260 1.00 0.00 N ATOM 999 CD2 HIS A 66 -9.458 -5.175 -1.190 1.00 0.00 C ATOM 1000 CE1 HIS A 66 -8.793 -4.381 -3.123 1.00 0.00 C ATOM 1001 NE2 HIS A 66 -9.174 -5.481 -2.498 1.00 0.00 N ATOM 0 H HIS A 66 -7.105 -1.432 -0.600 1.00 0.00 H new ATOM 0 HA HIS A 66 -8.216 -2.511 1.913 1.00 0.00 H new ATOM 0 HB2 HIS A 66 -10.031 -3.462 0.897 1.00 0.00 H new ATOM 0 HB3 HIS A 66 -9.883 -2.044 -0.123 1.00 0.00 H new ATOM 0 HD2 HIS A 66 -9.792 -5.864 -0.429 1.00 0.00 H new ATOM 0 HE1 HIS A 66 -8.506 -4.311 -4.162 1.00 0.00 H new ATOM 0 HE2 HIS A 66 -9.246 -6.407 -2.919 1.00 0.00 H new ATOM 1010 N ILE A 67 -6.913 -4.618 1.621 1.00 0.00 N ATOM 1011 CA ILE A 67 -5.989 -5.741 1.535 1.00 0.00 C ATOM 1012 C ILE A 67 -6.503 -6.803 0.569 1.00 0.00 C ATOM 1013 O ILE A 67 -7.543 -7.422 0.804 1.00 0.00 O ATOM 1014 CB ILE A 67 -5.759 -6.387 2.914 1.00 0.00 C ATOM 1015 CG1 ILE A 67 -5.405 -5.318 3.950 1.00 0.00 C ATOM 1016 CG2 ILE A 67 -4.659 -7.435 2.831 1.00 0.00 C ATOM 1017 CD1 ILE A 67 -6.611 -4.744 4.661 1.00 0.00 C ATOM 0 H ILE A 67 -7.427 -4.561 2.500 1.00 0.00 H new ATOM 0 HA ILE A 67 -5.043 -5.344 1.166 1.00 0.00 H new ATOM 0 HB ILE A 67 -6.680 -6.878 3.226 1.00 0.00 H new ATOM 0 HG12 ILE A 67 -4.729 -5.749 4.688 1.00 0.00 H new ATOM 0 HG13 ILE A 67 -4.865 -4.510 3.457 1.00 0.00 H new ATOM 0 HG21 ILE A 67 -4.508 -7.883 3.813 1.00 0.00 H new ATOM 0 HG22 ILE A 67 -4.947 -8.209 2.120 1.00 0.00 H new ATOM 0 HG23 ILE A 67 -3.733 -6.965 2.500 1.00 0.00 H new ATOM 0 HD11 ILE A 67 -6.286 -3.993 5.381 1.00 0.00 H new ATOM 0 HD12 ILE A 67 -7.278 -4.284 3.932 1.00 0.00 H new ATOM 0 HD13 ILE A 67 -7.139 -5.542 5.183 1.00 0.00 H new ATOM 1029 N LEU A 68 -5.768 -7.011 -0.518 1.00 0.00 N ATOM 1030 CA LEU A 68 -6.148 -8.000 -1.521 1.00 0.00 C ATOM 1031 C LEU A 68 -6.040 -9.415 -0.959 1.00 0.00 C ATOM 1032 O LEU A 68 -5.001 -9.804 -0.427 1.00 0.00 O ATOM 1033 CB LEU A 68 -5.265 -7.863 -2.762 1.00 0.00 C ATOM 1034 CG LEU A 68 -5.025 -6.438 -3.260 1.00 0.00 C ATOM 1035 CD1 LEU A 68 -3.668 -6.332 -3.940 1.00 0.00 C ATOM 1036 CD2 LEU A 68 -6.134 -6.011 -4.210 1.00 0.00 C ATOM 0 H LEU A 68 -4.906 -6.508 -0.727 1.00 0.00 H new ATOM 0 HA LEU A 68 -7.186 -7.818 -1.800 1.00 0.00 H new ATOM 0 HB2 LEU A 68 -4.299 -8.319 -2.548 1.00 0.00 H new ATOM 0 HB3 LEU A 68 -5.717 -8.438 -3.570 1.00 0.00 H new ATOM 0 HG LEU A 68 -5.032 -5.767 -2.401 1.00 0.00 H new ATOM 0 HD11 LEU A 68 -3.514 -5.311 -4.288 1.00 0.00 H new ATOM 0 HD12 LEU A 68 -2.884 -6.595 -3.230 1.00 0.00 H new ATOM 0 HD13 LEU A 68 -3.632 -7.014 -4.789 1.00 0.00 H new ATOM 0 HD21 LEU A 68 -5.947 -4.994 -4.554 1.00 0.00 H new ATOM 0 HD22 LEU A 68 -6.159 -6.685 -5.066 1.00 0.00 H new ATOM 0 HD23 LEU A 68 -7.092 -6.048 -3.691 1.00 0.00 H new