USER MOD reduce.3.24.130724 H: found=0, std=0, add=352, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 353 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 51 HIS : no HD1:sc= -0.295 X(o=3.2,f=3.5) USER MOD Set 1.2: A 52 SER OG : rot 148:sc= 2.27 USER MOD Set 1.3: A 55 SER OG : rot -96:sc= 1.27 USER MOD Set 2.1: A 29 SER OG : rot -100:sc= -0.0416 USER MOD Set 2.2: A 36 HIS : +bothHN:sc= 1.17 K(o=1.1,f=-9!) USER MOD Single : A 16 GLN : amide:sc= 0.637 K(o=0.64,f=0) USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 GLN : amide:sc= 0.865 K(o=0.87,f=-0.025) USER MOD Single : A 34 GLN : amide:sc= 0.299 K(o=0.3,f=-8!) USER MOD Single : A 40 TYR OH : rot -33:sc= 1.25 USER MOD Single : A 46 ASN : amide:sc= -0.824 K(o=-0.82,f=-1.5) USER MOD Single : A 48 ASN : amide:sc= 1.4 K(o=1.4,f=-7.8!) USER MOD Single : A 49 ASN : amide:sc= 0.227 K(o=0.23,f=-3.1) USER MOD ----------------------------------------------------------------- ATOM 114 N ALA A 9 -7.523 -0.961 1.104 1.00 1.00 N ATOM 115 CA ALA A 9 -7.298 0.235 0.307 1.00 1.00 C ATOM 116 C ALA A 9 -6.135 -0.006 -0.662 1.00 1.00 C ATOM 117 O ALA A 9 -6.087 0.638 -1.697 1.00 1.00 O ATOM 118 CB ALA A 9 -6.950 1.415 1.218 1.00 1.00 C ATOM 0 HA ALA A 9 -8.206 0.463 -0.251 1.00 1.00 H new ATOM 0 HB1 ALA A 9 -6.783 2.306 0.612 1.00 1.00 H new ATOM 0 HB2 ALA A 9 -7.773 1.596 1.910 1.00 1.00 H new ATOM 0 HB3 ALA A 9 -6.046 1.185 1.782 1.00 1.00 H new ATOM 124 N CYS A 10 -5.219 -0.933 -0.380 1.00 1.00 N ATOM 125 CA CYS A 10 -4.117 -1.308 -1.252 1.00 1.00 C ATOM 126 C CYS A 10 -4.566 -1.621 -2.696 1.00 1.00 C ATOM 127 O CYS A 10 -3.799 -1.425 -3.639 1.00 1.00 O ATOM 128 CB CYS A 10 -3.399 -2.495 -0.600 1.00 1.00 C ATOM 129 SG CYS A 10 -4.083 -4.126 -0.972 1.00 1.00 S ATOM 0 H CYS A 10 -5.229 -1.459 0.494 1.00 1.00 H new ATOM 0 HA CYS A 10 -3.436 -0.464 -1.357 1.00 1.00 H new ATOM 0 HB2 CYS A 10 -2.355 -2.480 -0.912 1.00 1.00 H new ATOM 0 HB3 CYS A 10 -3.411 -2.354 0.481 1.00 1.00 H new ATOM 134 N VAL A 11 -5.796 -2.108 -2.897 1.00 1.00 N ATOM 135 CA VAL A 11 -6.332 -2.440 -4.219 1.00 1.00 C ATOM 136 C VAL A 11 -6.777 -1.163 -4.963 1.00 1.00 C ATOM 137 O VAL A 11 -6.777 -1.118 -6.195 1.00 1.00 O ATOM 138 CB VAL A 11 -7.480 -3.466 -4.047 1.00 1.00 C ATOM 139 CG1 VAL A 11 -8.023 -3.989 -5.386 1.00 1.00 C ATOM 140 CG2 VAL A 11 -7.025 -4.695 -3.234 1.00 1.00 C ATOM 0 H VAL A 11 -6.453 -2.284 -2.137 1.00 1.00 H new ATOM 0 HA VAL A 11 -5.560 -2.896 -4.838 1.00 1.00 H new ATOM 0 HB VAL A 11 -8.265 -2.920 -3.524 1.00 1.00 H new ATOM 0 HG11 VAL A 11 -8.825 -4.704 -5.199 1.00 1.00 H new ATOM 0 HG12 VAL A 11 -8.409 -3.155 -5.972 1.00 1.00 H new ATOM 0 HG13 VAL A 11 -7.221 -4.479 -5.937 1.00 1.00 H new ATOM 0 HG21 VAL A 11 -7.856 -5.393 -3.134 1.00 1.00 H new ATOM 0 HG22 VAL A 11 -6.199 -5.186 -3.748 1.00 1.00 H new ATOM 0 HG23 VAL A 11 -6.698 -4.376 -2.244 1.00 1.00 H new ATOM 150 N LEU A 12 -7.145 -0.118 -4.222 1.00 1.00 N ATOM 151 CA LEU A 12 -7.501 1.210 -4.692 1.00 1.00 C ATOM 152 C LEU A 12 -6.298 1.986 -5.201 1.00 1.00 C ATOM 153 O LEU A 12 -5.281 2.049 -4.515 1.00 1.00 O ATOM 154 CB LEU A 12 -8.283 1.922 -3.582 1.00 1.00 C ATOM 155 CG LEU A 12 -8.398 3.450 -3.488 1.00 1.00 C ATOM 156 CD1 LEU A 12 -9.159 4.104 -4.648 1.00 1.00 C ATOM 157 CD2 LEU A 12 -9.132 3.725 -2.164 1.00 1.00 C ATOM 0 H LEU A 12 -7.205 -0.188 -3.206 1.00 1.00 H new ATOM 0 HA LEU A 12 -8.147 1.135 -5.566 1.00 1.00 H new ATOM 0 HB2 LEU A 12 -9.302 1.537 -3.626 1.00 1.00 H new ATOM 0 HB3 LEU A 12 -7.855 1.585 -2.638 1.00 1.00 H new ATOM 0 HG LEU A 12 -7.399 3.884 -3.536 1.00 1.00 H new ATOM 0 HD11 LEU A 12 -9.191 5.183 -4.499 1.00 1.00 H new ATOM 0 HD12 LEU A 12 -8.652 3.882 -5.587 1.00 1.00 H new ATOM 0 HD13 LEU A 12 -10.175 3.712 -4.683 1.00 1.00 H new ATOM 0 HD21 LEU A 12 -9.250 4.800 -2.030 1.00 1.00 H new ATOM 0 HD22 LEU A 12 -10.114 3.252 -2.187 1.00 1.00 H new ATOM 0 HD23 LEU A 12 -8.553 3.317 -1.335 1.00 1.00 H new ATOM 169 N PRO A 13 -6.397 2.591 -6.397 1.00 1.00 N ATOM 170 CA PRO A 13 -5.364 3.464 -6.927 1.00 1.00 C ATOM 171 C PRO A 13 -4.974 4.551 -5.921 1.00 1.00 C ATOM 172 O PRO A 13 -5.778 4.976 -5.086 1.00 1.00 O ATOM 173 CB PRO A 13 -5.951 4.077 -8.200 1.00 1.00 C ATOM 174 CG PRO A 13 -7.014 3.071 -8.647 1.00 1.00 C ATOM 175 CD PRO A 13 -7.482 2.415 -7.348 1.00 1.00 C ATOM 0 HA PRO A 13 -4.449 2.909 -7.134 1.00 1.00 H new ATOM 0 HB2 PRO A 13 -6.387 5.057 -8.005 1.00 1.00 H new ATOM 0 HB3 PRO A 13 -5.187 4.214 -8.965 1.00 1.00 H new ATOM 0 HG2 PRO A 13 -7.838 3.565 -9.162 1.00 1.00 H new ATOM 0 HG3 PRO A 13 -6.601 2.336 -9.338 1.00 1.00 H new ATOM 0 HD2 PRO A 13 -8.399 2.879 -6.985 1.00 1.00 H new ATOM 0 HD3 PRO A 13 -7.699 1.358 -7.501 1.00 1.00 H new ATOM 183 N ALA A 14 -3.740 5.028 -6.038 1.00 1.00 N ATOM 184 CA ALA A 14 -3.226 6.116 -5.225 1.00 1.00 C ATOM 185 C ALA A 14 -3.658 7.456 -5.827 1.00 1.00 C ATOM 186 O ALA A 14 -3.964 7.530 -7.019 1.00 1.00 O ATOM 187 CB ALA A 14 -1.702 6.005 -5.169 1.00 1.00 C ATOM 0 H ALA A 14 -3.063 4.664 -6.709 1.00 1.00 H new ATOM 0 HA ALA A 14 -3.625 6.057 -4.212 1.00 1.00 H new ATOM 0 HB1 ALA A 14 -1.300 6.816 -4.561 1.00 1.00 H new ATOM 0 HB2 ALA A 14 -1.423 5.048 -4.728 1.00 1.00 H new ATOM 0 HB3 ALA A 14 -1.295 6.072 -6.178 1.00 1.00 H new ATOM 193 N VAL A 15 -3.622 8.522 -5.027 1.00 1.00 N ATOM 194 CA VAL A 15 -3.939 9.890 -5.424 1.00 1.00 C ATOM 195 C VAL A 15 -2.937 10.802 -4.722 1.00 1.00 C ATOM 196 O VAL A 15 -2.488 10.504 -3.615 1.00 1.00 O ATOM 197 CB VAL A 15 -5.402 10.218 -5.037 1.00 1.00 C ATOM 198 CG1 VAL A 15 -5.754 11.713 -5.012 1.00 1.00 C ATOM 199 CG2 VAL A 15 -6.390 9.519 -5.982 1.00 1.00 C ATOM 0 H VAL A 15 -3.360 8.450 -4.044 1.00 1.00 H new ATOM 0 HA VAL A 15 -3.861 10.030 -6.502 1.00 1.00 H new ATOM 0 HB VAL A 15 -5.489 9.849 -4.015 1.00 1.00 H new ATOM 0 HG11 VAL A 15 -6.800 11.836 -4.730 1.00 1.00 H new ATOM 0 HG12 VAL A 15 -5.120 12.224 -4.287 1.00 1.00 H new ATOM 0 HG13 VAL A 15 -5.592 12.141 -6.001 1.00 1.00 H new ATOM 0 HG21 VAL A 15 -7.410 9.766 -5.689 1.00 1.00 H new ATOM 0 HG22 VAL A 15 -6.215 9.855 -7.004 1.00 1.00 H new ATOM 0 HG23 VAL A 15 -6.247 8.440 -5.925 1.00 1.00 H new ATOM 209 N GLN A 16 -2.611 11.914 -5.379 1.00 1.00 N ATOM 210 CA GLN A 16 -1.775 12.974 -4.834 1.00 1.00 C ATOM 211 C GLN A 16 -2.560 13.727 -3.765 1.00 1.00 C ATOM 212 O GLN A 16 -2.234 13.621 -2.587 1.00 1.00 O ATOM 213 CB GLN A 16 -1.246 13.892 -5.955 1.00 1.00 C ATOM 214 CG GLN A 16 -0.027 13.238 -6.614 1.00 1.00 C ATOM 215 CD GLN A 16 0.497 13.956 -7.850 1.00 1.00 C ATOM 216 OE1 GLN A 16 0.186 13.582 -8.972 1.00 1.00 O ATOM 217 NE2 GLN A 16 1.346 14.958 -7.688 1.00 1.00 N ATOM 0 H GLN A 16 -2.931 12.104 -6.329 1.00 1.00 H new ATOM 0 HA GLN A 16 -0.891 12.547 -4.360 1.00 1.00 H new ATOM 0 HB2 GLN A 16 -2.026 14.065 -6.697 1.00 1.00 H new ATOM 0 HB3 GLN A 16 -0.974 14.865 -5.546 1.00 1.00 H new ATOM 0 HG2 GLN A 16 0.776 13.178 -5.879 1.00 1.00 H new ATOM 0 HG3 GLN A 16 -0.286 12.215 -6.888 1.00 1.00 H new ATOM 0 HE21 GLN A 16 1.600 15.264 -6.749 1.00 1.00 H new ATOM 0 HE22 GLN A 16 1.746 15.424 -8.502 1.00 1.00 H new ATOM 226 N GLY A 17 -3.590 14.462 -4.179 1.00 1.00 N ATOM 227 CA GLY A 17 -4.425 15.291 -3.323 1.00 1.00 C ATOM 228 C GLY A 17 -4.602 16.669 -3.953 1.00 1.00 C ATOM 229 O GLY A 17 -4.001 16.937 -4.996 1.00 1.00 O ATOM 0 H GLY A 17 -3.874 14.495 -5.158 1.00 1.00 H new ATOM 0 HA2 GLY A 17 -5.397 14.819 -3.180 1.00 1.00 H new ATOM 0 HA3 GLY A 17 -3.969 15.387 -2.338 1.00 1.00 H new ATOM 233 N PRO A 18 -5.415 17.555 -3.356 1.00 1.00 N ATOM 234 CA PRO A 18 -5.633 18.902 -3.876 1.00 1.00 C ATOM 235 C PRO A 18 -4.450 19.842 -3.595 1.00 1.00 C ATOM 236 O PRO A 18 -4.378 20.933 -4.171 1.00 1.00 O ATOM 237 CB PRO A 18 -6.918 19.378 -3.188 1.00 1.00 C ATOM 238 CG PRO A 18 -6.918 18.637 -1.851 1.00 1.00 C ATOM 239 CD PRO A 18 -6.233 17.309 -2.176 1.00 1.00 C ATOM 0 HA PRO A 18 -5.722 18.902 -4.962 1.00 1.00 H new ATOM 0 HB2 PRO A 18 -6.918 20.459 -3.045 1.00 1.00 H new ATOM 0 HB3 PRO A 18 -7.801 19.135 -3.779 1.00 1.00 H new ATOM 0 HG2 PRO A 18 -6.375 19.191 -1.085 1.00 1.00 H new ATOM 0 HG3 PRO A 18 -7.930 18.485 -1.477 1.00 1.00 H new ATOM 0 HD2 PRO A 18 -5.620 16.972 -1.340 1.00 1.00 H new ATOM 0 HD3 PRO A 18 -6.968 16.528 -2.368 1.00 1.00 H new ATOM 247 N CYS A 19 -3.540 19.476 -2.688 1.00 1.00 N ATOM 248 CA CYS A 19 -2.364 20.266 -2.341 1.00 1.00 C ATOM 249 C CYS A 19 -1.311 20.232 -3.447 1.00 1.00 C ATOM 250 O CYS A 19 -1.506 19.642 -4.505 1.00 1.00 O ATOM 251 CB CYS A 19 -1.821 19.819 -0.982 1.00 1.00 C ATOM 252 SG CYS A 19 -3.005 20.243 0.306 1.00 1.00 S ATOM 0 H CYS A 19 -3.605 18.603 -2.165 1.00 1.00 H new ATOM 0 HA CYS A 19 -2.655 21.313 -2.251 1.00 1.00 H new ATOM 0 HB2 CYS A 19 -1.641 18.744 -0.986 1.00 1.00 H new ATOM 0 HB3 CYS A 19 -0.864 20.302 -0.784 1.00 1.00 H new ATOM 257 N ARG A 20 -0.211 20.951 -3.218 1.00 1.00 N ATOM 258 CA ARG A 20 0.884 21.108 -4.178 1.00 1.00 C ATOM 259 C ARG A 20 2.268 20.849 -3.584 1.00 1.00 C ATOM 260 O ARG A 20 3.280 21.074 -4.242 1.00 1.00 O ATOM 261 CB ARG A 20 0.770 22.465 -4.873 1.00 1.00 C ATOM 262 CG ARG A 20 -0.249 22.454 -6.035 1.00 1.00 C ATOM 263 CD ARG A 20 -1.376 23.487 -5.912 1.00 1.00 C ATOM 264 NE ARG A 20 -2.395 23.125 -4.903 1.00 1.00 N ATOM 265 CZ ARG A 20 -2.944 23.929 -3.980 1.00 1.00 C ATOM 266 NH1 ARG A 20 -2.481 25.163 -3.775 1.00 1.00 N ATOM 267 NH2 ARG A 20 -3.966 23.490 -3.255 1.00 1.00 N ATOM 0 H ARG A 20 -0.053 21.451 -2.343 1.00 1.00 H new ATOM 0 HA ARG A 20 0.777 20.327 -4.931 1.00 1.00 H new ATOM 0 HB2 ARG A 20 0.475 23.219 -4.143 1.00 1.00 H new ATOM 0 HB3 ARG A 20 1.748 22.757 -5.255 1.00 1.00 H new ATOM 0 HG2 ARG A 20 0.285 22.629 -6.969 1.00 1.00 H new ATOM 0 HG3 ARG A 20 -0.692 21.460 -6.102 1.00 1.00 H new ATOM 0 HD2 ARG A 20 -0.946 24.454 -5.653 1.00 1.00 H new ATOM 0 HD3 ARG A 20 -1.860 23.603 -6.882 1.00 1.00 H new ATOM 0 HE ARG A 20 -2.716 22.157 -4.910 1.00 1.00 H new ATOM 0 HH11 ARG A 20 -1.696 25.511 -4.325 1.00 1.00 H new ATOM 0 HH12 ARG A 20 -2.912 25.759 -3.068 1.00 1.00 H new ATOM 0 HH21 ARG A 20 -4.328 22.548 -3.402 1.00 1.00 H new ATOM 0 HH22 ARG A 20 -4.389 24.095 -2.551 1.00 1.00 H new ATOM 281 N GLY A 21 2.307 20.448 -2.322 1.00 1.00 N ATOM 282 CA GLY A 21 3.534 20.016 -1.669 1.00 1.00 C ATOM 283 C GLY A 21 3.615 18.545 -2.083 1.00 1.00 C ATOM 284 O GLY A 21 2.564 17.935 -2.283 1.00 1.00 O ATOM 0 H GLY A 21 1.485 20.413 -1.719 1.00 1.00 H new ATOM 0 HA2 GLY A 21 4.399 20.584 -2.010 1.00 1.00 H new ATOM 0 HA3 GLY A 21 3.483 20.133 -0.586 1.00 1.00 H new ATOM 288 N TRP A 22 4.796 17.936 -2.144 1.00 1.00 N ATOM 289 CA TRP A 22 4.947 16.587 -2.665 1.00 1.00 C ATOM 290 C TRP A 22 5.711 15.750 -1.651 1.00 1.00 C ATOM 291 O TRP A 22 6.894 15.965 -1.399 1.00 1.00 O ATOM 292 CB TRP A 22 5.615 16.653 -4.046 1.00 1.00 C ATOM 293 CG TRP A 22 4.873 17.433 -5.105 1.00 1.00 C ATOM 294 CD1 TRP A 22 5.456 18.328 -5.932 1.00 1.00 C ATOM 295 CD2 TRP A 22 3.442 17.466 -5.440 1.00 1.00 C ATOM 296 NE1 TRP A 22 4.501 18.929 -6.726 1.00 1.00 N ATOM 297 CE2 TRP A 22 3.238 18.459 -6.447 1.00 1.00 C ATOM 298 CE3 TRP A 22 2.282 16.805 -4.974 1.00 1.00 C ATOM 299 CZ2 TRP A 22 1.964 18.795 -6.936 1.00 1.00 C ATOM 300 CZ3 TRP A 22 0.998 17.158 -5.429 1.00 1.00 C ATOM 301 CH2 TRP A 22 0.836 18.141 -6.418 1.00 1.00 C ATOM 0 H TRP A 22 5.669 18.364 -1.835 1.00 1.00 H new ATOM 0 HA TRP A 22 3.982 16.101 -2.811 1.00 1.00 H new ATOM 0 HB2 TRP A 22 6.606 17.092 -3.928 1.00 1.00 H new ATOM 0 HB3 TRP A 22 5.758 15.635 -4.407 1.00 1.00 H new ATOM 0 HD1 TRP A 22 6.514 18.542 -5.967 1.00 1.00 H new ATOM 0 HE1 TRP A 22 4.706 19.635 -7.433 1.00 1.00 H new ATOM 0 HE3 TRP A 22 2.384 16.009 -4.251 1.00 1.00 H new ATOM 0 HZ2 TRP A 22 1.854 19.548 -7.702 1.00 1.00 H new ATOM 0 HZ3 TRP A 22 0.130 16.668 -5.014 1.00 1.00 H new ATOM 0 HH2 TRP A 22 -0.151 18.392 -6.778 1.00 1.00 H new ATOM 312 N GLU A 23 4.976 14.833 -1.046 1.00 1.00 N ATOM 313 CA GLU A 23 5.338 13.944 0.039 1.00 1.00 C ATOM 314 C GLU A 23 5.476 12.528 -0.564 1.00 1.00 C ATOM 315 O GLU A 23 4.483 12.001 -1.065 1.00 1.00 O ATOM 316 CB GLU A 23 4.193 14.084 1.071 1.00 1.00 C ATOM 317 CG GLU A 23 4.237 13.139 2.265 1.00 1.00 C ATOM 318 CD GLU A 23 5.428 13.352 3.197 1.00 1.00 C ATOM 319 OE1 GLU A 23 6.539 12.922 2.827 1.00 1.00 O ATOM 320 OE2 GLU A 23 5.182 13.649 4.385 1.00 1.00 O ATOM 0 H GLU A 23 4.010 14.679 -1.335 1.00 1.00 H new ATOM 0 HA GLU A 23 6.283 14.167 0.535 1.00 1.00 H new ATOM 0 HB2 GLU A 23 4.194 15.108 1.445 1.00 1.00 H new ATOM 0 HB3 GLU A 23 3.246 13.935 0.552 1.00 1.00 H new ATOM 0 HG2 GLU A 23 3.317 13.255 2.839 1.00 1.00 H new ATOM 0 HG3 GLU A 23 4.257 12.112 1.899 1.00 1.00 H new ATOM 327 N PRO A 24 6.662 11.895 -0.610 1.00 1.00 N ATOM 328 CA PRO A 24 6.823 10.531 -1.122 1.00 1.00 C ATOM 329 C PRO A 24 6.198 9.521 -0.159 1.00 1.00 C ATOM 330 O PRO A 24 6.502 9.480 1.038 1.00 1.00 O ATOM 331 CB PRO A 24 8.334 10.332 -1.267 1.00 1.00 C ATOM 332 CG PRO A 24 8.929 11.274 -0.221 1.00 1.00 C ATOM 333 CD PRO A 24 7.946 12.443 -0.201 1.00 1.00 C ATOM 0 HA PRO A 24 6.318 10.380 -2.076 1.00 1.00 H new ATOM 0 HB2 PRO A 24 8.621 9.297 -1.082 1.00 1.00 H new ATOM 0 HB3 PRO A 24 8.676 10.583 -2.271 1.00 1.00 H new ATOM 0 HG2 PRO A 24 9.004 10.795 0.755 1.00 1.00 H new ATOM 0 HG3 PRO A 24 9.933 11.597 -0.496 1.00 1.00 H new ATOM 0 HD2 PRO A 24 7.883 12.883 0.794 1.00 1.00 H new ATOM 0 HD3 PRO A 24 8.266 13.234 -0.879 1.00 1.00 H new ATOM 341 N ARG A 25 5.331 8.660 -0.684 1.00 1.00 N ATOM 342 CA ARG A 25 4.731 7.552 0.055 1.00 1.00 C ATOM 343 C ARG A 25 4.826 6.284 -0.776 1.00 1.00 C ATOM 344 O ARG A 25 5.368 6.309 -1.879 1.00 1.00 O ATOM 345 CB ARG A 25 3.288 7.913 0.458 1.00 1.00 C ATOM 346 CG ARG A 25 3.222 8.953 1.584 1.00 1.00 C ATOM 347 CD ARG A 25 3.771 8.379 2.896 1.00 1.00 C ATOM 348 NE ARG A 25 3.673 9.351 3.995 1.00 1.00 N ATOM 349 CZ ARG A 25 4.560 10.325 4.247 1.00 1.00 C ATOM 350 NH1 ARG A 25 5.701 10.413 3.566 1.00 1.00 N ATOM 351 NH2 ARG A 25 4.276 11.232 5.176 1.00 1.00 N ATOM 0 H ARG A 25 5.019 8.713 -1.654 1.00 1.00 H new ATOM 0 HA ARG A 25 5.273 7.367 0.982 1.00 1.00 H new ATOM 0 HB2 ARG A 25 2.758 8.296 -0.414 1.00 1.00 H new ATOM 0 HB3 ARG A 25 2.768 7.009 0.775 1.00 1.00 H new ATOM 0 HG2 ARG A 25 3.795 9.836 1.302 1.00 1.00 H new ATOM 0 HG3 ARG A 25 2.190 9.274 1.727 1.00 1.00 H new ATOM 0 HD2 ARG A 25 3.219 7.476 3.158 1.00 1.00 H new ATOM 0 HD3 ARG A 25 4.812 8.088 2.759 1.00 1.00 H new ATOM 0 HE ARG A 25 2.866 9.279 4.615 1.00 1.00 H new ATOM 0 HH11 ARG A 25 5.914 9.732 2.837 1.00 1.00 H new ATOM 0 HH12 ARG A 25 6.362 11.162 3.773 1.00 1.00 H new ATOM 0 HH21 ARG A 25 3.394 11.181 5.686 1.00 1.00 H new ATOM 0 HH22 ARG A 25 4.940 11.979 5.379 1.00 1.00 H new ATOM 365 N TRP A 26 4.348 5.168 -0.238 1.00 1.00 N ATOM 366 CA TRP A 26 4.334 3.872 -0.904 1.00 1.00 C ATOM 367 C TRP A 26 2.882 3.475 -1.141 1.00 1.00 C ATOM 368 O TRP A 26 2.058 3.715 -0.265 1.00 1.00 O ATOM 369 CB TRP A 26 5.080 2.869 -0.017 1.00 1.00 C ATOM 370 CG TRP A 26 6.566 2.973 -0.115 1.00 1.00 C ATOM 371 CD1 TRP A 26 7.364 3.845 0.542 1.00 1.00 C ATOM 372 CD2 TRP A 26 7.436 2.220 -0.998 1.00 1.00 C ATOM 373 NE1 TRP A 26 8.672 3.673 0.124 1.00 1.00 N ATOM 374 CE2 TRP A 26 8.768 2.701 -0.851 1.00 1.00 C ATOM 375 CE3 TRP A 26 7.213 1.184 -1.922 1.00 1.00 C ATOM 376 CZ2 TRP A 26 9.832 2.169 -1.597 1.00 1.00 C ATOM 377 CZ3 TRP A 26 8.244 0.736 -2.757 1.00 1.00 C ATOM 378 CH2 TRP A 26 9.559 1.182 -2.562 1.00 1.00 C ATOM 0 H TRP A 26 3.948 5.140 0.700 1.00 1.00 H new ATOM 0 HA TRP A 26 4.836 3.900 -1.871 1.00 1.00 H new ATOM 0 HB2 TRP A 26 4.781 3.022 1.020 1.00 1.00 H new ATOM 0 HB3 TRP A 26 4.776 1.859 -0.291 1.00 1.00 H new ATOM 0 HD1 TRP A 26 7.033 4.563 1.278 1.00 1.00 H new ATOM 0 HE1 TRP A 26 9.466 4.199 0.491 1.00 1.00 H new ATOM 0 HE3 TRP A 26 6.236 0.729 -1.988 1.00 1.00 H new ATOM 0 HZ2 TRP A 26 10.843 2.512 -1.433 1.00 1.00 H new ATOM 0 HZ3 TRP A 26 8.025 0.043 -3.556 1.00 1.00 H new ATOM 0 HH2 TRP A 26 10.363 0.768 -3.153 1.00 1.00 H new ATOM 389 N ALA A 27 2.553 2.895 -2.295 1.00 1.00 N ATOM 390 CA ALA A 27 1.221 2.367 -2.569 1.00 1.00 C ATOM 391 C ALA A 27 1.352 1.007 -3.232 1.00 1.00 C ATOM 392 O ALA A 27 2.274 0.788 -4.029 1.00 1.00 O ATOM 393 CB ALA A 27 0.405 3.310 -3.464 1.00 1.00 C ATOM 0 H ALA A 27 3.208 2.779 -3.068 1.00 1.00 H new ATOM 0 HA ALA A 27 0.689 2.275 -1.622 1.00 1.00 H new ATOM 0 HB1 ALA A 27 -0.580 2.879 -3.644 1.00 1.00 H new ATOM 0 HB2 ALA A 27 0.294 4.275 -2.970 1.00 1.00 H new ATOM 0 HB3 ALA A 27 0.920 3.446 -4.415 1.00 1.00 H new ATOM 399 N TYR A 28 0.414 0.114 -2.923 1.00 1.00 N ATOM 400 CA TYR A 28 0.326 -1.185 -3.564 1.00 1.00 C ATOM 401 C TYR A 28 -0.372 -1.032 -4.901 1.00 1.00 C ATOM 402 O TYR A 28 -1.221 -0.164 -5.095 1.00 1.00 O ATOM 403 CB TYR A 28 -0.487 -2.159 -2.715 1.00 1.00 C ATOM 404 CG TYR A 28 -0.515 -3.592 -3.240 1.00 1.00 C ATOM 405 CD1 TYR A 28 0.590 -4.440 -3.047 1.00 1.00 C ATOM 406 CD2 TYR A 28 -1.655 -4.100 -3.896 1.00 1.00 C ATOM 407 CE1 TYR A 28 0.567 -5.772 -3.484 1.00 1.00 C ATOM 408 CE2 TYR A 28 -1.697 -5.444 -4.317 1.00 1.00 C ATOM 409 CZ TYR A 28 -0.587 -6.291 -4.097 1.00 1.00 C ATOM 410 OH TYR A 28 -0.641 -7.607 -4.432 1.00 1.00 O ATOM 0 H TYR A 28 -0.306 0.277 -2.219 1.00 1.00 H new ATOM 0 HA TYR A 28 1.337 -1.573 -3.690 1.00 1.00 H new ATOM 0 HB2 TYR A 28 -0.081 -2.165 -1.704 1.00 1.00 H new ATOM 0 HB3 TYR A 28 -1.511 -1.792 -2.645 1.00 1.00 H new ATOM 0 HD1 TYR A 28 1.472 -4.059 -2.554 1.00 1.00 H new ATOM 0 HD2 TYR A 28 -2.502 -3.455 -4.077 1.00 1.00 H new ATOM 0 HE1 TYR A 28 1.436 -6.399 -3.350 1.00 1.00 H new ATOM 0 HE2 TYR A 28 -2.579 -5.828 -4.809 1.00 1.00 H new ATOM 0 HH TYR A 28 -1.507 -7.804 -4.845 1.00 1.00 H new ATOM 420 N SER A 29 0.110 -1.750 -5.898 1.00 1.00 N ATOM 421 CA SER A 29 -0.503 -1.846 -7.197 1.00 1.00 C ATOM 422 C SER A 29 -0.893 -3.307 -7.387 1.00 1.00 C ATOM 423 O SER A 29 0.021 -4.115 -7.563 1.00 1.00 O ATOM 424 CB SER A 29 0.502 -1.253 -8.171 1.00 1.00 C ATOM 425 OG SER A 29 0.397 0.139 -7.945 1.00 1.00 O ATOM 0 H SER A 29 0.967 -2.298 -5.817 1.00 1.00 H new ATOM 0 HA SER A 29 -1.427 -1.288 -7.349 1.00 1.00 H new ATOM 0 HB2 SER A 29 1.511 -1.616 -7.977 1.00 1.00 H new ATOM 0 HB3 SER A 29 0.262 -1.512 -9.202 1.00 1.00 H new ATOM 0 HG SER A 29 -0.162 0.542 -8.641 1.00 1.00 H new ATOM 431 N PRO A 30 -2.191 -3.658 -7.453 1.00 1.00 N ATOM 432 CA PRO A 30 -2.601 -5.025 -7.756 1.00 1.00 C ATOM 433 C PRO A 30 -2.264 -5.368 -9.207 1.00 1.00 C ATOM 434 O PRO A 30 -1.865 -6.487 -9.501 1.00 1.00 O ATOM 435 CB PRO A 30 -4.107 -5.079 -7.484 1.00 1.00 C ATOM 436 CG PRO A 30 -4.565 -3.631 -7.652 1.00 1.00 C ATOM 437 CD PRO A 30 -3.356 -2.820 -7.190 1.00 1.00 C ATOM 0 HA PRO A 30 -2.078 -5.760 -7.144 1.00 1.00 H new ATOM 0 HB2 PRO A 30 -4.615 -5.742 -8.184 1.00 1.00 H new ATOM 0 HB3 PRO A 30 -4.318 -5.451 -6.481 1.00 1.00 H new ATOM 0 HG2 PRO A 30 -4.825 -3.410 -8.687 1.00 1.00 H new ATOM 0 HG3 PRO A 30 -5.447 -3.416 -7.049 1.00 1.00 H new ATOM 0 HD2 PRO A 30 -3.289 -1.876 -7.731 1.00 1.00 H new ATOM 0 HD3 PRO A 30 -3.431 -2.576 -6.130 1.00 1.00 H new ATOM 445 N LEU A 31 -2.332 -4.377 -10.103 1.00 1.00 N ATOM 446 CA LEU A 31 -1.943 -4.490 -11.506 1.00 1.00 C ATOM 447 C LEU A 31 -0.444 -4.753 -11.682 1.00 1.00 C ATOM 448 O LEU A 31 -0.020 -5.113 -12.774 1.00 1.00 O ATOM 449 CB LEU A 31 -2.371 -3.233 -12.269 1.00 1.00 C ATOM 450 CG LEU A 31 -3.867 -3.281 -12.629 1.00 1.00 C ATOM 451 CD1 LEU A 31 -4.315 -1.881 -13.031 1.00 1.00 C ATOM 452 CD2 LEU A 31 -4.175 -4.249 -13.781 1.00 1.00 C ATOM 0 H LEU A 31 -2.671 -3.446 -9.860 1.00 1.00 H new ATOM 0 HA LEU A 31 -2.459 -5.356 -11.921 1.00 1.00 H new ATOM 0 HB2 LEU A 31 -2.169 -2.350 -11.663 1.00 1.00 H new ATOM 0 HB3 LEU A 31 -1.778 -3.138 -13.179 1.00 1.00 H new ATOM 0 HG LEU A 31 -4.404 -3.641 -11.751 1.00 1.00 H new ATOM 0 HD11 LEU A 31 -5.374 -1.898 -13.289 1.00 1.00 H new ATOM 0 HD12 LEU A 31 -4.155 -1.195 -12.199 1.00 1.00 H new ATOM 0 HD13 LEU A 31 -3.737 -1.547 -13.893 1.00 1.00 H new ATOM 0 HD21 LEU A 31 -5.245 -4.239 -13.988 1.00 1.00 H new ATOM 0 HD22 LEU A 31 -3.630 -3.939 -14.672 1.00 1.00 H new ATOM 0 HD23 LEU A 31 -3.869 -5.257 -13.501 1.00 1.00 H new ATOM 464 N LEU A 32 0.362 -4.545 -10.636 1.00 1.00 N ATOM 465 CA LEU A 32 1.783 -4.873 -10.609 1.00 1.00 C ATOM 466 C LEU A 32 2.057 -5.987 -9.598 1.00 1.00 C ATOM 467 O LEU A 32 3.193 -6.451 -9.516 1.00 1.00 O ATOM 468 CB LEU A 32 2.562 -3.619 -10.196 1.00 1.00 C ATOM 469 CG LEU A 32 2.781 -2.627 -11.353 1.00 1.00 C ATOM 470 CD1 LEU A 32 3.244 -1.271 -10.800 1.00 1.00 C ATOM 471 CD2 LEU A 32 3.826 -3.135 -12.354 1.00 1.00 C ATOM 0 H LEU A 32 0.031 -4.133 -9.764 1.00 1.00 H new ATOM 0 HA LEU A 32 2.094 -5.213 -11.597 1.00 1.00 H new ATOM 0 HB2 LEU A 32 2.025 -3.115 -9.392 1.00 1.00 H new ATOM 0 HB3 LEU A 32 3.531 -3.918 -9.795 1.00 1.00 H new ATOM 0 HG LEU A 32 1.829 -2.522 -11.873 1.00 1.00 H new ATOM 0 HD11 LEU A 32 3.397 -0.575 -11.625 1.00 1.00 H new ATOM 0 HD12 LEU A 32 2.485 -0.874 -10.126 1.00 1.00 H new ATOM 0 HD13 LEU A 32 4.180 -1.400 -10.256 1.00 1.00 H new ATOM 0 HD21 LEU A 32 3.949 -2.405 -13.154 1.00 1.00 H new ATOM 0 HD22 LEU A 32 4.779 -3.279 -11.844 1.00 1.00 H new ATOM 0 HD23 LEU A 32 3.494 -4.083 -12.777 1.00 1.00 H new ATOM 483 N GLN A 33 1.035 -6.398 -8.837 1.00 1.00 N ATOM 484 CA GLN A 33 1.079 -7.331 -7.734 1.00 1.00 C ATOM 485 C GLN A 33 2.253 -6.963 -6.811 1.00 1.00 C ATOM 486 O GLN A 33 3.002 -7.834 -6.371 1.00 1.00 O ATOM 487 CB GLN A 33 1.056 -8.761 -8.310 1.00 1.00 C ATOM 488 CG GLN A 33 0.745 -9.802 -7.226 1.00 1.00 C ATOM 489 CD GLN A 33 1.823 -10.884 -7.090 1.00 1.00 C ATOM 490 OE1 GLN A 33 1.543 -12.076 -7.031 1.00 1.00 O ATOM 491 NE2 GLN A 33 3.088 -10.508 -7.028 1.00 1.00 N ATOM 0 H GLN A 33 0.089 -6.053 -8.999 1.00 1.00 H new ATOM 0 HA GLN A 33 0.207 -7.279 -7.082 1.00 1.00 H new ATOM 0 HB2 GLN A 33 0.308 -8.823 -9.100 1.00 1.00 H new ATOM 0 HB3 GLN A 33 2.020 -8.986 -8.765 1.00 1.00 H new ATOM 0 HG2 GLN A 33 0.628 -9.294 -6.269 1.00 1.00 H new ATOM 0 HG3 GLN A 33 -0.209 -10.277 -7.453 1.00 1.00 H new ATOM 0 HE21 GLN A 33 3.329 -9.518 -7.076 1.00 1.00 H new ATOM 0 HE22 GLN A 33 3.824 -11.208 -6.932 1.00 1.00 H new ATOM 500 N GLN A 34 2.474 -5.662 -6.574 1.00 1.00 N ATOM 501 CA GLN A 34 3.643 -5.208 -5.823 1.00 1.00 C ATOM 502 C GLN A 34 3.418 -3.765 -5.376 1.00 1.00 C ATOM 503 O GLN A 34 2.582 -3.055 -5.945 1.00 1.00 O ATOM 504 CB GLN A 34 4.851 -5.251 -6.779 1.00 1.00 C ATOM 505 CG GLN A 34 6.228 -5.320 -6.115 1.00 1.00 C ATOM 506 CD GLN A 34 7.391 -5.389 -7.104 1.00 1.00 C ATOM 507 OE1 GLN A 34 8.461 -4.845 -6.839 1.00 1.00 O ATOM 508 NE2 GLN A 34 7.247 -6.061 -8.235 1.00 1.00 N ATOM 0 H GLN A 34 1.859 -4.912 -6.892 1.00 1.00 H new ATOM 0 HA GLN A 34 3.812 -5.837 -4.949 1.00 1.00 H new ATOM 0 HB2 GLN A 34 4.741 -6.116 -7.433 1.00 1.00 H new ATOM 0 HB3 GLN A 34 4.819 -4.365 -7.413 1.00 1.00 H new ATOM 0 HG2 GLN A 34 6.357 -4.445 -5.478 1.00 1.00 H new ATOM 0 HG3 GLN A 34 6.264 -6.195 -5.466 1.00 1.00 H new ATOM 0 HE21 GLN A 34 6.358 -6.511 -8.451 1.00 1.00 H new ATOM 0 HE22 GLN A 34 8.026 -6.129 -8.891 1.00 1.00 H new ATOM 517 N CYS A 35 4.230 -3.285 -4.440 1.00 1.00 N ATOM 518 CA CYS A 35 4.221 -1.897 -4.001 1.00 1.00 C ATOM 519 C CYS A 35 5.312 -1.094 -4.684 1.00 1.00 C ATOM 520 O CYS A 35 6.419 -1.572 -4.950 1.00 1.00 O ATOM 521 CB CYS A 35 4.387 -1.768 -2.491 1.00 1.00 C ATOM 522 SG CYS A 35 2.938 -2.239 -1.533 1.00 1.00 S ATOM 0 H CYS A 35 4.922 -3.859 -3.959 1.00 1.00 H new ATOM 0 HA CYS A 35 3.245 -1.500 -4.280 1.00 1.00 H new ATOM 0 HB2 CYS A 35 5.229 -2.385 -2.178 1.00 1.00 H new ATOM 0 HB3 CYS A 35 4.643 -0.735 -2.254 1.00 1.00 H new ATOM 527 N HIS A 36 5.018 0.188 -4.890 1.00 1.00 N ATOM 528 CA HIS A 36 5.949 1.149 -5.480 1.00 1.00 C ATOM 529 C HIS A 36 5.827 2.521 -4.799 1.00 1.00 C ATOM 530 O HIS A 36 4.758 2.817 -4.258 1.00 1.00 O ATOM 531 CB HIS A 36 5.710 1.219 -7.003 1.00 1.00 C ATOM 532 CG HIS A 36 4.374 1.794 -7.424 1.00 1.00 C ATOM 533 ND1 HIS A 36 4.050 3.142 -7.411 1.00 1.00 N ATOM 534 CD2 HIS A 36 3.277 1.104 -7.876 1.00 1.00 C ATOM 535 CE1 HIS A 36 2.778 3.271 -7.822 1.00 1.00 C ATOM 536 NE2 HIS A 36 2.304 2.049 -8.123 1.00 1.00 N ATOM 0 H HIS A 36 4.114 0.595 -4.649 1.00 1.00 H new ATOM 0 HA HIS A 36 6.974 0.818 -5.315 1.00 1.00 H new ATOM 0 HB2 HIS A 36 6.502 1.819 -7.451 1.00 1.00 H new ATOM 0 HB3 HIS A 36 5.800 0.214 -7.415 1.00 1.00 H new ATOM 0 HD1 HIS A 36 4.670 3.904 -7.137 1.00 1.00 H new ATOM 0 HD2 HIS A 36 3.193 0.036 -8.011 1.00 1.00 H new ATOM 0 HE1 HIS A 36 2.229 4.198 -7.898 1.00 1.00 H new ATOM 0 HE2 HIS A 36 1.369 1.852 -8.479 1.00 1.00 H new ATOM 545 N PRO A 37 6.873 3.370 -4.822 1.00 1.00 N ATOM 546 CA PRO A 37 6.783 4.740 -4.315 1.00 1.00 C ATOM 547 C PRO A 37 5.770 5.538 -5.144 1.00 1.00 C ATOM 548 O PRO A 37 5.502 5.167 -6.293 1.00 1.00 O ATOM 549 CB PRO A 37 8.179 5.354 -4.477 1.00 1.00 C ATOM 550 CG PRO A 37 9.107 4.159 -4.664 1.00 1.00 C ATOM 551 CD PRO A 37 8.215 3.104 -5.316 1.00 1.00 C ATOM 0 HA PRO A 37 6.457 4.756 -3.275 1.00 1.00 H new ATOM 0 HB2 PRO A 37 8.219 6.025 -5.335 1.00 1.00 H new ATOM 0 HB3 PRO A 37 8.458 5.939 -3.601 1.00 1.00 H new ATOM 0 HG2 PRO A 37 9.959 4.409 -5.296 1.00 1.00 H new ATOM 0 HG3 PRO A 37 9.508 3.811 -3.712 1.00 1.00 H new ATOM 0 HD2 PRO A 37 8.254 3.175 -6.403 1.00 1.00 H new ATOM 0 HD3 PRO A 37 8.539 2.098 -5.050 1.00 1.00 H new ATOM 559 N PHE A 38 5.241 6.650 -4.635 1.00 1.00 N ATOM 560 CA PHE A 38 4.372 7.532 -5.397 1.00 1.00 C ATOM 561 C PHE A 38 4.437 8.923 -4.779 1.00 1.00 C ATOM 562 O PHE A 38 4.888 9.077 -3.641 1.00 1.00 O ATOM 563 CB PHE A 38 2.930 6.989 -5.458 1.00 1.00 C ATOM 564 CG PHE A 38 2.070 7.179 -4.219 1.00 1.00 C ATOM 565 CD1 PHE A 38 2.244 6.370 -3.080 1.00 1.00 C ATOM 566 CD2 PHE A 38 1.044 8.143 -4.225 1.00 1.00 C ATOM 567 CE1 PHE A 38 1.386 6.520 -1.976 1.00 1.00 C ATOM 568 CE2 PHE A 38 0.206 8.303 -3.110 1.00 1.00 C ATOM 569 CZ PHE A 38 0.364 7.479 -1.988 1.00 1.00 C ATOM 0 H PHE A 38 5.407 6.962 -3.678 1.00 1.00 H new ATOM 0 HA PHE A 38 4.714 7.585 -6.431 1.00 1.00 H new ATOM 0 HB2 PHE A 38 2.424 7.464 -6.298 1.00 1.00 H new ATOM 0 HB3 PHE A 38 2.978 5.922 -5.677 1.00 1.00 H new ATOM 0 HD1 PHE A 38 3.035 5.635 -3.054 1.00 1.00 H new ATOM 0 HD2 PHE A 38 0.900 8.765 -5.096 1.00 1.00 H new ATOM 0 HE1 PHE A 38 1.516 5.889 -1.109 1.00 1.00 H new ATOM 0 HE2 PHE A 38 -0.562 9.063 -3.117 1.00 1.00 H new ATOM 0 HZ PHE A 38 -0.296 7.582 -1.139 1.00 1.00 H new ATOM 579 N VAL A 39 4.014 9.928 -5.543 1.00 1.00 N ATOM 580 CA VAL A 39 3.900 11.284 -5.042 1.00 1.00 C ATOM 581 C VAL A 39 2.531 11.384 -4.386 1.00 1.00 C ATOM 582 O VAL A 39 1.519 11.095 -5.022 1.00 1.00 O ATOM 583 CB VAL A 39 4.068 12.328 -6.171 1.00 1.00 C ATOM 584 CG1 VAL A 39 4.003 13.739 -5.577 1.00 1.00 C ATOM 585 CG2 VAL A 39 5.424 12.162 -6.878 1.00 1.00 C ATOM 0 H VAL A 39 3.743 9.820 -6.521 1.00 1.00 H new ATOM 0 HA VAL A 39 4.693 11.500 -4.326 1.00 1.00 H new ATOM 0 HB VAL A 39 3.266 12.176 -6.893 1.00 1.00 H new ATOM 0 HG11 VAL A 39 4.121 14.475 -6.373 1.00 1.00 H new ATOM 0 HG12 VAL A 39 3.039 13.884 -5.089 1.00 1.00 H new ATOM 0 HG13 VAL A 39 4.802 13.863 -4.846 1.00 1.00 H new ATOM 0 HG21 VAL A 39 5.517 12.908 -7.667 1.00 1.00 H new ATOM 0 HG22 VAL A 39 6.230 12.296 -6.156 1.00 1.00 H new ATOM 0 HG23 VAL A 39 5.488 11.164 -7.312 1.00 1.00 H new ATOM 595 N TYR A 40 2.512 11.767 -3.121 1.00 1.00 N ATOM 596 CA TYR A 40 1.332 12.062 -2.334 1.00 1.00 C ATOM 597 C TYR A 40 1.429 13.569 -2.026 1.00 1.00 C ATOM 598 O TYR A 40 2.494 14.166 -2.204 1.00 1.00 O ATOM 599 CB TYR A 40 1.313 11.115 -1.128 1.00 1.00 C ATOM 600 CG TYR A 40 0.394 11.519 -0.009 1.00 1.00 C ATOM 601 CD1 TYR A 40 -0.984 11.686 -0.239 1.00 1.00 C ATOM 602 CD2 TYR A 40 0.943 11.781 1.254 1.00 1.00 C ATOM 603 CE1 TYR A 40 -1.803 12.171 0.791 1.00 1.00 C ATOM 604 CE2 TYR A 40 0.123 12.220 2.298 1.00 1.00 C ATOM 605 CZ TYR A 40 -1.255 12.437 2.067 1.00 1.00 C ATOM 606 OH TYR A 40 -2.032 12.956 3.047 1.00 1.00 O ATOM 0 H TYR A 40 3.372 11.887 -2.586 1.00 1.00 H new ATOM 0 HA TYR A 40 0.374 11.889 -2.825 1.00 1.00 H new ATOM 0 HB2 TYR A 40 1.025 10.121 -1.472 1.00 1.00 H new ATOM 0 HB3 TYR A 40 2.326 11.035 -0.733 1.00 1.00 H new ATOM 0 HD1 TYR A 40 -1.408 11.442 -1.202 1.00 1.00 H new ATOM 0 HD2 TYR A 40 2.001 11.644 1.421 1.00 1.00 H new ATOM 0 HE1 TYR A 40 -2.854 12.342 0.609 1.00 1.00 H new ATOM 0 HE2 TYR A 40 0.541 12.393 3.279 1.00 1.00 H new ATOM 0 HH TYR A 40 -2.703 13.551 2.652 1.00 1.00 H new ATOM 616 N GLY A 41 0.342 14.225 -1.616 1.00 1.00 N ATOM 617 CA GLY A 41 0.317 15.675 -1.434 1.00 1.00 C ATOM 618 C GLY A 41 0.250 16.155 0.014 1.00 1.00 C ATOM 619 O GLY A 41 0.115 17.355 0.239 1.00 1.00 O ATOM 0 H GLY A 41 -0.543 13.766 -1.402 1.00 1.00 H new ATOM 0 HA2 GLY A 41 1.209 16.097 -1.897 1.00 1.00 H new ATOM 0 HA3 GLY A 41 -0.542 16.076 -1.972 1.00 1.00 H new ATOM 623 N GLY A 42 0.310 15.249 0.992 1.00 1.00 N ATOM 624 CA GLY A 42 0.368 15.564 2.422 1.00 1.00 C ATOM 625 C GLY A 42 -0.952 16.031 3.045 1.00 1.00 C ATOM 626 O GLY A 42 -1.052 16.112 4.265 1.00 1.00 O ATOM 0 H GLY A 42 0.320 14.246 0.806 1.00 1.00 H new ATOM 0 HA2 GLY A 42 0.711 14.679 2.958 1.00 1.00 H new ATOM 0 HA3 GLY A 42 1.118 16.340 2.576 1.00 1.00 H new ATOM 630 N CYS A 43 -1.956 16.309 2.221 1.00 1.00 N ATOM 631 CA CYS A 43 -3.332 16.645 2.554 1.00 1.00 C ATOM 632 C CYS A 43 -4.231 15.578 1.913 1.00 1.00 C ATOM 633 O CYS A 43 -3.711 14.518 1.555 1.00 1.00 O ATOM 634 CB CYS A 43 -3.646 18.102 2.235 1.00 1.00 C ATOM 635 SG CYS A 43 -4.007 18.504 0.518 1.00 1.00 S ATOM 0 H CYS A 43 -1.812 16.304 1.211 1.00 1.00 H new ATOM 0 HA CYS A 43 -3.525 16.607 3.626 1.00 1.00 H new ATOM 0 HB2 CYS A 43 -4.500 18.405 2.840 1.00 1.00 H new ATOM 0 HB3 CYS A 43 -2.798 18.709 2.554 1.00 1.00 H new ATOM 640 N GLU A 44 -5.554 15.744 1.948 1.00 1.00 N ATOM 641 CA GLU A 44 -6.564 14.778 1.505 1.00 1.00 C ATOM 642 C GLU A 44 -6.096 13.943 0.300 1.00 1.00 C ATOM 643 O GLU A 44 -5.600 14.474 -0.694 1.00 1.00 O ATOM 644 CB GLU A 44 -7.870 15.485 1.113 1.00 1.00 C ATOM 645 CG GLU A 44 -8.426 16.410 2.197 1.00 1.00 C ATOM 646 CD GLU A 44 -7.818 17.814 2.099 1.00 1.00 C ATOM 647 OE1 GLU A 44 -8.248 18.588 1.217 1.00 1.00 O ATOM 648 OE2 GLU A 44 -6.857 18.062 2.862 1.00 1.00 O ATOM 0 H GLU A 44 -5.974 16.602 2.305 1.00 1.00 H new ATOM 0 HA GLU A 44 -6.728 14.114 2.353 1.00 1.00 H new ATOM 0 HB2 GLU A 44 -7.699 16.066 0.207 1.00 1.00 H new ATOM 0 HB3 GLU A 44 -8.621 14.732 0.872 1.00 1.00 H new ATOM 0 HG2 GLU A 44 -9.510 16.474 2.102 1.00 1.00 H new ATOM 0 HG3 GLU A 44 -8.216 15.989 3.180 1.00 1.00 H new ATOM 655 N GLY A 45 -6.301 12.632 0.369 1.00 1.00 N ATOM 656 CA GLY A 45 -5.841 11.639 -0.588 1.00 1.00 C ATOM 657 C GLY A 45 -6.530 10.318 -0.252 1.00 1.00 C ATOM 658 O GLY A 45 -7.411 10.294 0.612 1.00 1.00 O ATOM 0 H GLY A 45 -6.822 12.213 1.139 1.00 1.00 H new ATOM 0 HA2 GLY A 45 -6.081 11.948 -1.605 1.00 1.00 H new ATOM 0 HA3 GLY A 45 -4.758 11.530 -0.535 1.00 1.00 H new ATOM 662 N ASN A 46 -6.131 9.213 -0.891 1.00 1.00 N ATOM 663 CA ASN A 46 -6.790 7.930 -0.633 1.00 1.00 C ATOM 664 C ASN A 46 -6.021 7.185 0.453 1.00 1.00 C ATOM 665 O ASN A 46 -4.932 7.577 0.872 1.00 1.00 O ATOM 666 CB ASN A 46 -6.902 7.009 -1.866 1.00 1.00 C ATOM 667 CG ASN A 46 -7.548 7.619 -3.104 1.00 1.00 C ATOM 668 OD1 ASN A 46 -8.002 8.753 -3.110 1.00 1.00 O ATOM 669 ND2 ASN A 46 -7.629 6.872 -4.189 1.00 1.00 N ATOM 0 H ASN A 46 -5.374 9.180 -1.574 1.00 1.00 H new ATOM 0 HA ASN A 46 -7.808 8.172 -0.329 1.00 1.00 H new ATOM 0 HB2 ASN A 46 -5.901 6.671 -2.133 1.00 1.00 H new ATOM 0 HB3 ASN A 46 -7.472 6.124 -1.582 1.00 1.00 H new ATOM 0 HD21 ASN A 46 -8.070 7.242 -5.031 1.00 1.00 H new ATOM 0 HD22 ASN A 46 -7.250 5.925 -4.186 1.00 1.00 H new ATOM 676 N GLY A 47 -6.580 6.045 0.849 1.00 1.00 N ATOM 677 CA GLY A 47 -6.089 5.231 1.955 1.00 1.00 C ATOM 678 C GLY A 47 -4.948 4.303 1.555 1.00 1.00 C ATOM 679 O GLY A 47 -4.314 3.724 2.430 1.00 1.00 O ATOM 0 H GLY A 47 -7.407 5.653 0.398 1.00 1.00 H new ATOM 0 HA2 GLY A 47 -5.752 5.886 2.758 1.00 1.00 H new ATOM 0 HA3 GLY A 47 -6.911 4.636 2.353 1.00 1.00 H new ATOM 683 N ASN A 48 -4.683 4.143 0.254 1.00 1.00 N ATOM 684 CA ASN A 48 -3.542 3.379 -0.236 1.00 1.00 C ATOM 685 C ASN A 48 -2.305 4.252 -0.052 1.00 1.00 C ATOM 686 O ASN A 48 -1.865 4.929 -0.985 1.00 1.00 O ATOM 687 CB ASN A 48 -3.750 2.972 -1.700 1.00 1.00 C ATOM 688 CG ASN A 48 -2.666 2.005 -2.187 1.00 1.00 C ATOM 689 OD1 ASN A 48 -1.684 1.708 -1.513 1.00 1.00 O ATOM 690 ND2 ASN A 48 -2.835 1.442 -3.362 1.00 1.00 N ATOM 0 H ASN A 48 -5.259 4.543 -0.487 1.00 1.00 H new ATOM 0 HA ASN A 48 -3.422 2.450 0.321 1.00 1.00 H new ATOM 0 HB2 ASN A 48 -4.729 2.505 -1.811 1.00 1.00 H new ATOM 0 HB3 ASN A 48 -3.749 3.863 -2.328 1.00 1.00 H new ATOM 0 HD21 ASN A 48 -2.154 0.765 -3.706 1.00 1.00 H new ATOM 0 HD22 ASN A 48 -3.647 1.682 -3.930 1.00 1.00 H new ATOM 697 N ASN A 49 -1.820 4.329 1.186 1.00 1.00 N ATOM 698 CA ASN A 49 -0.731 5.199 1.578 1.00 1.00 C ATOM 699 C ASN A 49 0.056 4.474 2.662 1.00 1.00 C ATOM 700 O ASN A 49 -0.419 4.295 3.785 1.00 1.00 O ATOM 701 CB ASN A 49 -1.350 6.510 2.101 1.00 1.00 C ATOM 702 CG ASN A 49 -0.331 7.616 2.330 1.00 1.00 C ATOM 703 OD1 ASN A 49 0.705 7.429 2.960 1.00 1.00 O ATOM 704 ND2 ASN A 49 -0.615 8.807 1.825 1.00 1.00 N ATOM 0 H ASN A 49 -2.187 3.772 1.957 1.00 1.00 H new ATOM 0 HA ASN A 49 -0.058 5.438 0.754 1.00 1.00 H new ATOM 0 HB2 ASN A 49 -2.098 6.858 1.389 1.00 1.00 H new ATOM 0 HB3 ASN A 49 -1.871 6.308 3.037 1.00 1.00 H new ATOM 0 HD21 ASN A 49 0.032 9.585 1.958 1.00 1.00 H new ATOM 0 HD22 ASN A 49 -1.480 8.947 1.304 1.00 1.00 H new ATOM 711 N PHE A 50 1.291 4.105 2.341 1.00 1.00 N ATOM 712 CA PHE A 50 2.168 3.314 3.175 1.00 1.00 C ATOM 713 C PHE A 50 3.415 4.119 3.453 1.00 1.00 C ATOM 714 O PHE A 50 3.792 5.047 2.728 1.00 1.00 O ATOM 715 CB PHE A 50 2.428 1.933 2.559 1.00 1.00 C ATOM 716 CG PHE A 50 1.142 1.123 2.545 1.00 1.00 C ATOM 717 CD1 PHE A 50 0.711 0.489 3.727 1.00 1.00 C ATOM 718 CD2 PHE A 50 0.294 1.132 1.419 1.00 1.00 C ATOM 719 CE1 PHE A 50 -0.565 -0.099 3.790 1.00 1.00 C ATOM 720 CE2 PHE A 50 -0.966 0.510 1.477 1.00 1.00 C ATOM 721 CZ PHE A 50 -1.406 -0.093 2.664 1.00 1.00 C ATOM 0 H PHE A 50 1.720 4.364 1.453 1.00 1.00 H new ATOM 0 HA PHE A 50 1.699 3.096 4.134 1.00 1.00 H new ATOM 0 HB2 PHE A 50 2.809 2.044 1.544 1.00 1.00 H new ATOM 0 HB3 PHE A 50 3.193 1.408 3.131 1.00 1.00 H new ATOM 0 HD1 PHE A 50 1.363 0.454 4.588 1.00 1.00 H new ATOM 0 HD2 PHE A 50 0.613 1.618 0.509 1.00 1.00 H new ATOM 0 HE1 PHE A 50 -0.900 -0.558 4.708 1.00 1.00 H new ATOM 0 HE2 PHE A 50 -1.599 0.497 0.602 1.00 1.00 H new ATOM 0 HZ PHE A 50 -2.384 -0.549 2.713 1.00 1.00 H new ATOM 731 N HIS A 51 4.100 3.687 4.500 1.00 1.00 N ATOM 732 CA HIS A 51 5.247 4.376 5.056 1.00 1.00 C ATOM 733 C HIS A 51 6.566 3.884 4.497 1.00 1.00 C ATOM 734 O HIS A 51 7.572 4.578 4.593 1.00 1.00 O ATOM 735 CB HIS A 51 5.249 4.110 6.565 1.00 1.00 C ATOM 736 CG HIS A 51 3.863 4.152 7.177 1.00 1.00 C ATOM 737 ND1 HIS A 51 3.046 5.260 7.335 1.00 1.00 N ATOM 738 CD2 HIS A 51 3.102 3.035 7.375 1.00 1.00 C ATOM 739 CE1 HIS A 51 1.807 4.808 7.628 1.00 1.00 C ATOM 740 NE2 HIS A 51 1.820 3.458 7.669 1.00 1.00 N ATOM 0 H HIS A 51 3.866 2.827 4.996 1.00 1.00 H new ATOM 0 HA HIS A 51 5.160 5.433 4.804 1.00 1.00 H new ATOM 0 HB2 HIS A 51 5.694 3.134 6.755 1.00 1.00 H new ATOM 0 HB3 HIS A 51 5.880 4.850 7.058 1.00 1.00 H new ATOM 0 HD2 HIS A 51 3.440 2.011 7.313 1.00 1.00 H new ATOM 0 HE1 HIS A 51 0.941 5.429 7.802 1.00 1.00 H new ATOM 0 HE2 HIS A 51 1.024 2.857 7.880 1.00 1.00 H new ATOM 749 N SER A 52 6.545 2.714 3.886 1.00 1.00 N ATOM 750 CA SER A 52 7.743 2.036 3.425 1.00 1.00 C ATOM 751 C SER A 52 7.353 0.924 2.466 1.00 1.00 C ATOM 752 O SER A 52 6.177 0.588 2.335 1.00 1.00 O ATOM 753 CB SER A 52 8.464 1.461 4.667 1.00 1.00 C ATOM 754 OG SER A 52 7.505 0.957 5.582 1.00 1.00 O ATOM 0 H SER A 52 5.685 2.201 3.693 1.00 1.00 H new ATOM 0 HA SER A 52 8.406 2.722 2.898 1.00 1.00 H new ATOM 0 HB2 SER A 52 9.148 0.667 4.368 1.00 1.00 H new ATOM 0 HB3 SER A 52 9.064 2.236 5.143 1.00 1.00 H new ATOM 0 HG SER A 52 7.884 0.194 6.066 1.00 1.00 H new ATOM 760 N ARG A 53 8.357 0.348 1.804 1.00 1.00 N ATOM 761 CA ARG A 53 8.178 -0.821 0.952 1.00 1.00 C ATOM 762 C ARG A 53 7.664 -1.974 1.809 1.00 1.00 C ATOM 763 O ARG A 53 6.675 -2.602 1.459 1.00 1.00 O ATOM 764 CB ARG A 53 9.506 -1.150 0.272 1.00 1.00 C ATOM 765 CG ARG A 53 9.431 -2.409 -0.591 1.00 1.00 C ATOM 766 CD ARG A 53 8.403 -2.379 -1.725 1.00 1.00 C ATOM 767 NE ARG A 53 8.362 -3.693 -2.364 1.00 1.00 N ATOM 768 CZ ARG A 53 8.636 -4.065 -3.617 1.00 1.00 C ATOM 769 NH1 ARG A 53 8.775 -3.182 -4.601 1.00 1.00 N ATOM 770 NH2 ARG A 53 8.767 -5.358 -3.872 1.00 1.00 N ATOM 0 H ARG A 53 9.320 0.683 1.846 1.00 1.00 H new ATOM 0 HA ARG A 53 7.445 -0.632 0.168 1.00 1.00 H new ATOM 0 HB2 ARG A 53 9.810 -0.307 -0.348 1.00 1.00 H new ATOM 0 HB3 ARG A 53 10.276 -1.281 1.032 1.00 1.00 H new ATOM 0 HG2 ARG A 53 10.415 -2.590 -1.023 1.00 1.00 H new ATOM 0 HG3 ARG A 53 9.206 -3.257 0.056 1.00 1.00 H new ATOM 0 HD2 ARG A 53 7.419 -2.119 -1.335 1.00 1.00 H new ATOM 0 HD3 ARG A 53 8.669 -1.614 -2.454 1.00 1.00 H new ATOM 0 HE ARG A 53 8.076 -4.455 -1.749 1.00 1.00 H new ATOM 0 HH11 ARG A 53 8.672 -2.185 -4.410 1.00 1.00 H new ATOM 0 HH12 ARG A 53 8.984 -3.501 -5.547 1.00 1.00 H new ATOM 0 HH21 ARG A 53 8.659 -6.039 -3.121 1.00 1.00 H new ATOM 0 HH22 ARG A 53 8.976 -5.672 -4.820 1.00 1.00 H new ATOM 784 N GLU A 54 8.362 -2.195 2.918 1.00 1.00 N ATOM 785 CA GLU A 54 8.096 -3.152 3.979 1.00 1.00 C ATOM 786 C GLU A 54 6.648 -3.097 4.440 1.00 1.00 C ATOM 787 O GLU A 54 5.900 -4.010 4.119 1.00 1.00 O ATOM 788 CB GLU A 54 9.118 -2.775 5.068 1.00 1.00 C ATOM 789 CG GLU A 54 8.879 -3.185 6.532 1.00 1.00 C ATOM 790 CD GLU A 54 8.859 -1.909 7.387 1.00 1.00 C ATOM 791 OE1 GLU A 54 8.052 -1.007 7.044 1.00 1.00 O ATOM 792 OE2 GLU A 54 9.724 -1.764 8.270 1.00 1.00 O ATOM 0 H GLU A 54 9.206 -1.657 3.112 1.00 1.00 H new ATOM 0 HA GLU A 54 8.213 -4.191 3.669 1.00 1.00 H new ATOM 0 HB2 GLU A 54 10.079 -3.194 4.768 1.00 1.00 H new ATOM 0 HB3 GLU A 54 9.224 -1.690 5.050 1.00 1.00 H new ATOM 0 HG2 GLU A 54 7.935 -3.722 6.628 1.00 1.00 H new ATOM 0 HG3 GLU A 54 9.665 -3.859 6.872 1.00 1.00 H new ATOM 799 N SER A 55 6.226 -1.996 5.061 1.00 1.00 N ATOM 800 CA SER A 55 4.867 -1.889 5.602 1.00 1.00 C ATOM 801 C SER A 55 3.787 -2.125 4.544 1.00 1.00 C ATOM 802 O SER A 55 2.690 -2.576 4.857 1.00 1.00 O ATOM 803 CB SER A 55 4.643 -0.585 6.384 1.00 1.00 C ATOM 804 OG SER A 55 4.879 0.601 5.631 1.00 1.00 O ATOM 0 H SER A 55 6.802 -1.166 5.203 1.00 1.00 H new ATOM 0 HA SER A 55 4.769 -2.701 6.323 1.00 1.00 H new ATOM 0 HB2 SER A 55 3.617 -0.569 6.753 1.00 1.00 H new ATOM 0 HB3 SER A 55 5.296 -0.582 7.257 1.00 1.00 H new ATOM 0 HG SER A 55 5.792 0.916 5.795 1.00 1.00 H new ATOM 810 N CYS A 56 4.057 -1.726 3.303 1.00 1.00 N ATOM 811 CA CYS A 56 3.134 -1.865 2.198 1.00 1.00 C ATOM 812 C CYS A 56 2.965 -3.304 1.761 1.00 1.00 C ATOM 813 O CYS A 56 1.834 -3.751 1.591 1.00 1.00 O ATOM 814 CB CYS A 56 3.705 -1.032 1.047 1.00 1.00 C ATOM 815 SG CYS A 56 2.612 -0.646 -0.329 1.00 1.00 S ATOM 0 H CYS A 56 4.941 -1.290 3.041 1.00 1.00 H new ATOM 0 HA CYS A 56 2.145 -1.523 2.502 1.00 1.00 H new ATOM 0 HB2 CYS A 56 4.067 -0.091 1.462 1.00 1.00 H new ATOM 0 HB3 CYS A 56 4.572 -1.560 0.649 1.00 1.00 H new ATOM 820 N GLU A 57 4.070 -4.009 1.544 1.00 1.00 N ATOM 821 CA GLU A 57 3.994 -5.431 1.218 1.00 1.00 C ATOM 822 C GLU A 57 3.476 -6.242 2.401 1.00 1.00 C ATOM 823 O GLU A 57 2.812 -7.252 2.186 1.00 1.00 O ATOM 824 CB GLU A 57 5.220 -5.941 0.445 1.00 1.00 C ATOM 825 CG GLU A 57 4.953 -5.531 -1.018 1.00 1.00 C ATOM 826 CD GLU A 57 6.089 -5.672 -2.018 1.00 1.00 C ATOM 827 OE1 GLU A 57 7.215 -6.120 -1.693 1.00 1.00 O ATOM 828 OE2 GLU A 57 5.884 -5.189 -3.154 1.00 1.00 O ATOM 0 H GLU A 57 5.015 -3.628 1.586 1.00 1.00 H new ATOM 0 HA GLU A 57 3.221 -5.597 0.467 1.00 1.00 H new ATOM 0 HB2 GLU A 57 6.140 -5.494 0.821 1.00 1.00 H new ATOM 0 HB3 GLU A 57 5.328 -7.021 0.541 1.00 1.00 H new ATOM 0 HG2 GLU A 57 4.113 -6.122 -1.382 1.00 1.00 H new ATOM 0 HG3 GLU A 57 4.634 -4.489 -1.020 1.00 1.00 H new ATOM 835 N ASP A 58 3.786 -5.835 3.633 1.00 1.00 N ATOM 836 CA ASP A 58 3.209 -6.469 4.815 1.00 1.00 C ATOM 837 C ASP A 58 1.689 -6.238 4.804 1.00 1.00 C ATOM 838 O ASP A 58 0.933 -7.166 5.097 1.00 1.00 O ATOM 839 CB ASP A 58 3.844 -5.907 6.092 1.00 1.00 C ATOM 840 CG ASP A 58 3.294 -6.605 7.341 1.00 1.00 C ATOM 841 OD1 ASP A 58 3.620 -7.801 7.521 1.00 1.00 O ATOM 842 OD2 ASP A 58 2.610 -5.917 8.134 1.00 1.00 O ATOM 0 H ASP A 58 4.431 -5.072 3.836 1.00 1.00 H new ATOM 0 HA ASP A 58 3.411 -7.540 4.797 1.00 1.00 H new ATOM 0 HB2 ASP A 58 4.926 -6.033 6.049 1.00 1.00 H new ATOM 0 HB3 ASP A 58 3.650 -4.836 6.156 1.00 1.00 H new ATOM 847 N ALA A 59 1.212 -5.048 4.381 1.00 1.00 N ATOM 848 CA ALA A 59 -0.222 -4.813 4.293 1.00 1.00 C ATOM 849 C ALA A 59 -0.863 -5.623 3.162 1.00 1.00 C ATOM 850 O ALA A 59 -1.930 -6.200 3.367 1.00 1.00 O ATOM 851 CB ALA A 59 -0.505 -3.321 4.117 1.00 1.00 C ATOM 0 H ALA A 59 1.795 -4.258 4.103 1.00 1.00 H new ATOM 0 HA ALA A 59 -0.671 -5.150 5.227 1.00 1.00 H new ATOM 0 HB1 ALA A 59 -1.581 -3.160 4.053 1.00 1.00 H new ATOM 0 HB2 ALA A 59 -0.106 -2.772 4.970 1.00 1.00 H new ATOM 0 HB3 ALA A 59 -0.030 -2.966 3.203 1.00 1.00 H new ATOM 857 N CYS A 60 -0.253 -5.651 1.973 1.00 1.00 N ATOM 858 CA CYS A 60 -0.716 -6.378 0.805 1.00 1.00 C ATOM 859 C CYS A 60 0.480 -7.016 0.089 1.00 1.00 C ATOM 860 O CYS A 60 1.218 -6.316 -0.603 1.00 1.00 O ATOM 861 CB CYS A 60 -1.512 -5.466 -0.120 1.00 1.00 C ATOM 862 SG CYS A 60 -3.218 -5.264 0.453 1.00 1.00 S ATOM 0 H CYS A 60 0.614 -5.143 1.799 1.00 1.00 H new ATOM 0 HA CYS A 60 -1.389 -7.176 1.120 1.00 1.00 H new ATOM 0 HB2 CYS A 60 -1.028 -4.491 -0.176 1.00 1.00 H new ATOM 0 HB3 CYS A 60 -1.512 -5.880 -1.128 1.00 1.00 H new