USER MOD reduce.3.24.130724 H: found=0, std=0, add=451, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 443 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 31 THR OG1 : rot 138:sc= 0.896 USER MOD Set 1.2: A 33 CYS SG : rot 177:sc= 0.353 USER MOD Set 1.3: A 35 HIS : no HD1:sc= -0.605 X(o=-2,f=-1.9) USER MOD Set 1.4: A 52 CYS SG : rot 64:sc= -1 USER MOD Set 1.5: A 55 CYS SG : rot -55:sc= -1.63 USER MOD Set 2.1: A 18 CYS SG : rot 42:sc= 1.77 USER MOD Set 2.2: A 21 CYS SG : rot -53:sc= -0.438! USER MOD Set 2.3: A 38 CYS SG : rot 92:sc= -0.121 USER MOD Set 2.4: A 41 CYS SG : rot 159:sc= -0.307 USER MOD Single : A 23 GLN : amide:sc= -2.42! K(o=-2.4!,f=-3) USER MOD Single : A 26 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 27 ASN : amide:sc= -0.173 K(o=-0.17,f=-0.73) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 TYR OH : rot 180:sc= -0.0174 USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD Single : A 45 HIS : no HD1:sc= -5.57! C(o=-5.6!,f=-7.1!) USER MOD Single : A 49 THR OG1 : rot 180:sc= 0 USER MOD Single : A 53 TYR OH : rot 180:sc= 0 USER MOD Single : A 57 GLN : amide:sc= -0.432 X(o=-0.43,f=0) USER MOD Single : A 59 THR OG1 : rot 180:sc= 0 USER MOD Single : A 64 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 67 LYS NZ :NH3+ -178:sc= 1.3 (180deg=1.28) USER MOD Single : A 70 MET CE :methyl -102:sc= -2.61 (180deg=-6.21!) USER MOD ----------------------------------------------------------------- ATOM 144 N ILE A 14 -1.648 -11.587 4.312 1.00 0.00 N ATOM 145 CA ILE A 14 -2.075 -10.202 4.148 1.00 0.00 C ATOM 146 C ILE A 14 -2.781 -9.693 5.400 1.00 0.00 C ATOM 147 O ILE A 14 -3.719 -10.308 5.907 1.00 0.00 O ATOM 148 CB ILE A 14 -3.017 -10.043 2.940 1.00 0.00 C ATOM 149 CG1 ILE A 14 -2.234 -10.188 1.633 1.00 0.00 C ATOM 150 CG2 ILE A 14 -3.724 -8.697 2.994 1.00 0.00 C ATOM 151 CD1 ILE A 14 -3.111 -10.186 0.400 1.00 0.00 C ATOM 0 HA ILE A 14 -1.175 -9.612 3.976 1.00 0.00 H new ATOM 0 HB ILE A 14 -3.771 -10.829 2.979 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -1.514 -9.373 1.558 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -1.663 -11.116 1.662 1.00 0.00 H new ATOM 0 HG21 ILE A 14 -4.386 -8.599 2.134 1.00 0.00 H new ATOM 0 HG22 ILE A 14 -4.309 -8.630 3.912 1.00 0.00 H new ATOM 0 HG23 ILE A 14 -2.984 -7.897 2.975 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -2.489 -10.292 -0.489 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -3.814 -11.017 0.452 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -3.662 -9.247 0.347 1.00 0.00 H new ATOM 163 N PRO A 15 -2.322 -8.540 5.910 1.00 0.00 N ATOM 164 CA PRO A 15 -2.897 -7.921 7.108 1.00 0.00 C ATOM 165 C PRO A 15 -4.296 -7.367 6.859 1.00 0.00 C ATOM 166 O PRO A 15 -4.674 -7.097 5.719 1.00 0.00 O ATOM 167 CB PRO A 15 -1.921 -6.784 7.423 1.00 0.00 C ATOM 168 CG PRO A 15 -1.286 -6.457 6.115 1.00 0.00 C ATOM 169 CD PRO A 15 -1.207 -7.753 5.357 1.00 0.00 C ATOM 0 HA PRO A 15 -3.015 -8.638 7.921 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -2.440 -5.920 7.838 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -1.178 -7.093 8.158 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -1.875 -5.721 5.568 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -0.294 -6.028 6.259 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -1.318 -7.598 4.284 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -0.249 -8.250 5.510 1.00 0.00 H new ATOM 177 N PHE A 16 -5.061 -7.200 7.933 1.00 0.00 N ATOM 178 CA PHE A 16 -6.419 -6.679 7.832 1.00 0.00 C ATOM 179 C PHE A 16 -6.483 -5.231 8.310 1.00 0.00 C ATOM 180 O PHE A 16 -7.203 -4.410 7.741 1.00 0.00 O ATOM 181 CB PHE A 16 -7.381 -7.542 8.650 1.00 0.00 C ATOM 182 CG PHE A 16 -7.201 -9.016 8.429 1.00 0.00 C ATOM 183 CD1 PHE A 16 -7.804 -9.648 7.353 1.00 0.00 C ATOM 184 CD2 PHE A 16 -6.428 -9.771 9.297 1.00 0.00 C ATOM 185 CE1 PHE A 16 -7.639 -11.005 7.147 1.00 0.00 C ATOM 186 CE2 PHE A 16 -6.260 -11.128 9.095 1.00 0.00 C ATOM 187 CZ PHE A 16 -6.867 -11.746 8.020 1.00 0.00 C ATOM 0 H PHE A 16 -4.763 -7.418 8.884 1.00 0.00 H new ATOM 0 HA PHE A 16 -6.717 -6.710 6.784 1.00 0.00 H new ATOM 0 HB2 PHE A 16 -7.243 -7.322 9.709 1.00 0.00 H new ATOM 0 HB3 PHE A 16 -8.406 -7.268 8.399 1.00 0.00 H new ATOM 0 HD1 PHE A 16 -8.410 -9.074 6.668 1.00 0.00 H new ATOM 0 HD2 PHE A 16 -5.952 -9.294 10.141 1.00 0.00 H new ATOM 0 HE1 PHE A 16 -8.113 -11.485 6.304 1.00 0.00 H new ATOM 0 HE2 PHE A 16 -5.654 -11.705 9.778 1.00 0.00 H new ATOM 0 HZ PHE A 16 -6.738 -12.807 7.862 1.00 0.00 H new ATOM 197 N ARG A 17 -5.726 -4.927 9.359 1.00 0.00 N ATOM 198 CA ARG A 17 -5.698 -3.580 9.915 1.00 0.00 C ATOM 199 C ARG A 17 -4.264 -3.073 10.041 1.00 0.00 C ATOM 200 O ARG A 17 -3.310 -3.844 9.933 1.00 0.00 O ATOM 201 CB ARG A 17 -6.380 -3.556 11.284 1.00 0.00 C ATOM 202 CG ARG A 17 -5.517 -4.113 12.405 1.00 0.00 C ATOM 203 CD ARG A 17 -6.009 -3.653 13.768 1.00 0.00 C ATOM 204 NE ARG A 17 -7.218 -4.362 14.181 1.00 0.00 N ATOM 205 CZ ARG A 17 -8.447 -3.910 13.956 1.00 0.00 C ATOM 206 NH1 ARG A 17 -8.629 -2.758 13.326 1.00 0.00 N ATOM 207 NH2 ARG A 17 -9.497 -4.613 14.362 1.00 0.00 N ATOM 0 H ARG A 17 -5.124 -5.595 9.841 1.00 0.00 H new ATOM 0 HA ARG A 17 -6.239 -2.922 9.235 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -6.656 -2.529 11.525 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -7.305 -4.130 11.230 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -5.523 -5.202 12.363 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -4.484 -3.794 12.263 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -5.225 -3.811 14.509 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -6.209 -2.582 13.739 1.00 0.00 H new ATOM 0 HE ARG A 17 -7.113 -5.252 14.668 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -7.824 -2.216 13.012 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -9.574 -2.414 13.155 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -9.360 -5.500 14.847 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -10.441 -4.266 14.189 1.00 0.00 H new ATOM 221 N CYS A 18 -4.119 -1.772 10.269 1.00 0.00 N ATOM 222 CA CYS A 18 -2.803 -1.161 10.408 1.00 0.00 C ATOM 223 C CYS A 18 -2.096 -1.672 11.660 1.00 0.00 C ATOM 224 O CYS A 18 -2.729 -2.219 12.564 1.00 0.00 O ATOM 225 CB CYS A 18 -2.928 0.363 10.465 1.00 0.00 C ATOM 226 SG CYS A 18 -1.347 1.230 10.722 1.00 0.00 S ATOM 0 H CYS A 18 -4.898 -1.120 10.361 1.00 0.00 H new ATOM 0 HA CYS A 18 -2.208 -1.437 9.538 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -3.376 0.715 9.536 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -3.612 0.631 11.270 1.00 0.00 H new ATOM 0 HG CYS A 18 -0.424 0.675 9.993 1.00 0.00 H new ATOM 231 N PHE A 19 -0.781 -1.489 11.706 1.00 0.00 N ATOM 232 CA PHE A 19 0.013 -1.931 12.847 1.00 0.00 C ATOM 233 C PHE A 19 0.562 -0.738 13.623 1.00 0.00 C ATOM 234 O PHE A 19 0.751 -0.808 14.838 1.00 0.00 O ATOM 235 CB PHE A 19 1.165 -2.823 12.378 1.00 0.00 C ATOM 236 CG PHE A 19 1.676 -2.472 11.010 1.00 0.00 C ATOM 237 CD1 PHE A 19 1.004 -2.896 9.875 1.00 0.00 C ATOM 238 CD2 PHE A 19 2.829 -1.718 10.858 1.00 0.00 C ATOM 239 CE1 PHE A 19 1.471 -2.575 8.615 1.00 0.00 C ATOM 240 CE2 PHE A 19 3.300 -1.394 9.601 1.00 0.00 C ATOM 241 CZ PHE A 19 2.621 -1.824 8.477 1.00 0.00 C ATOM 0 H PHE A 19 -0.242 -1.038 10.967 1.00 0.00 H new ATOM 0 HA PHE A 19 -0.636 -2.505 13.509 1.00 0.00 H new ATOM 0 HB2 PHE A 19 1.985 -2.750 13.093 1.00 0.00 H new ATOM 0 HB3 PHE A 19 0.833 -3.861 12.378 1.00 0.00 H new ATOM 0 HD1 PHE A 19 0.104 -3.485 9.976 1.00 0.00 H new ATOM 0 HD2 PHE A 19 3.365 -1.380 11.733 1.00 0.00 H new ATOM 0 HE1 PHE A 19 0.937 -2.911 7.739 1.00 0.00 H new ATOM 0 HE2 PHE A 19 4.199 -0.805 9.496 1.00 0.00 H new ATOM 0 HZ PHE A 19 2.989 -1.573 7.493 1.00 0.00 H new ATOM 251 N ILE A 20 0.816 0.356 12.913 1.00 0.00 N ATOM 252 CA ILE A 20 1.342 1.565 13.535 1.00 0.00 C ATOM 253 C ILE A 20 0.336 2.163 14.512 1.00 0.00 C ATOM 254 O ILE A 20 0.710 2.690 15.561 1.00 0.00 O ATOM 255 CB ILE A 20 1.711 2.626 12.481 1.00 0.00 C ATOM 256 CG1 ILE A 20 2.811 2.098 11.558 1.00 0.00 C ATOM 257 CG2 ILE A 20 2.152 3.914 13.159 1.00 0.00 C ATOM 258 CD1 ILE A 20 2.984 2.915 10.297 1.00 0.00 C ATOM 0 H ILE A 20 0.666 0.430 11.907 1.00 0.00 H new ATOM 0 HA ILE A 20 2.242 1.275 14.077 1.00 0.00 H new ATOM 0 HB ILE A 20 0.829 2.840 11.877 1.00 0.00 H new ATOM 0 HG12 ILE A 20 3.755 2.081 12.103 1.00 0.00 H new ATOM 0 HG13 ILE A 20 2.582 1.068 11.285 1.00 0.00 H new ATOM 0 HG21 ILE A 20 2.410 4.654 12.401 1.00 0.00 H new ATOM 0 HG22 ILE A 20 1.340 4.296 13.778 1.00 0.00 H new ATOM 0 HG23 ILE A 20 3.023 3.716 13.784 1.00 0.00 H new ATOM 0 HD11 ILE A 20 3.780 2.484 9.690 1.00 0.00 H new ATOM 0 HD12 ILE A 20 2.053 2.911 9.730 1.00 0.00 H new ATOM 0 HD13 ILE A 20 3.244 3.940 10.561 1.00 0.00 H new ATOM 270 N CYS A 21 -0.943 2.077 14.163 1.00 0.00 N ATOM 271 CA CYS A 21 -2.005 2.608 15.008 1.00 0.00 C ATOM 272 C CYS A 21 -2.929 1.492 15.487 1.00 0.00 C ATOM 273 O CYS A 21 -3.719 1.680 16.413 1.00 0.00 O ATOM 274 CB CYS A 21 -2.812 3.663 14.248 1.00 0.00 C ATOM 275 SG CYS A 21 -3.438 3.098 12.633 1.00 0.00 S ATOM 0 H CYS A 21 -1.269 1.644 13.299 1.00 0.00 H new ATOM 0 HA CYS A 21 -1.543 3.072 15.879 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -3.656 3.974 14.864 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -2.187 4.543 14.096 1.00 0.00 H new ATOM 0 HG CYS A 21 -2.454 2.626 11.927 1.00 0.00 H new ATOM 280 N ARG A 22 -2.825 0.331 14.849 1.00 0.00 N ATOM 281 CA ARG A 22 -3.651 -0.815 15.208 1.00 0.00 C ATOM 282 C ARG A 22 -5.125 -0.529 14.935 1.00 0.00 C ATOM 283 O ARG A 22 -6.003 -1.017 15.647 1.00 0.00 O ATOM 284 CB ARG A 22 -3.454 -1.171 16.683 1.00 0.00 C ATOM 285 CG ARG A 22 -2.013 -1.492 17.045 1.00 0.00 C ATOM 286 CD ARG A 22 -1.554 -2.792 16.403 1.00 0.00 C ATOM 287 NE ARG A 22 -2.064 -3.963 17.111 1.00 0.00 N ATOM 288 CZ ARG A 22 -1.641 -4.335 18.314 1.00 0.00 C ATOM 289 NH1 ARG A 22 -0.707 -3.632 18.939 1.00 0.00 N ATOM 290 NH2 ARG A 22 -2.154 -5.413 18.895 1.00 0.00 N ATOM 0 H ARG A 22 -2.177 0.159 14.081 1.00 0.00 H new ATOM 0 HA ARG A 22 -3.342 -1.661 14.593 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -3.797 -0.339 17.298 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -4.081 -2.028 16.928 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -1.365 -0.677 16.722 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -1.917 -1.566 18.128 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -1.888 -2.822 15.366 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -0.465 -2.824 16.388 1.00 0.00 H new ATOM 0 HE ARG A 22 -2.784 -4.526 16.657 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -0.311 -2.803 18.496 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -0.384 -3.920 19.863 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -2.873 -5.956 18.418 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -1.829 -5.698 19.819 1.00 0.00 H new ATOM 304 N GLN A 23 -5.387 0.263 13.901 1.00 0.00 N ATOM 305 CA GLN A 23 -6.754 0.614 13.536 1.00 0.00 C ATOM 306 C GLN A 23 -7.067 0.175 12.110 1.00 0.00 C ATOM 307 O GLN A 23 -6.187 -0.290 11.386 1.00 0.00 O ATOM 308 CB GLN A 23 -6.971 2.122 13.677 1.00 0.00 C ATOM 309 CG GLN A 23 -6.007 2.787 14.646 1.00 0.00 C ATOM 310 CD GLN A 23 -6.430 2.628 16.093 1.00 0.00 C ATOM 311 OE1 GLN A 23 -7.480 2.054 16.385 1.00 0.00 O ATOM 312 NE2 GLN A 23 -5.613 3.135 17.008 1.00 0.00 N ATOM 0 H GLN A 23 -4.671 0.674 13.301 1.00 0.00 H new ATOM 0 HA GLN A 23 -7.429 0.092 14.214 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -6.868 2.589 12.697 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -7.992 2.304 14.011 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -5.013 2.360 14.513 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -5.933 3.848 14.408 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -4.753 3.603 16.721 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -5.845 3.057 17.998 1.00 0.00 H new ATOM 321 N ALA A 24 -8.326 0.326 11.711 1.00 0.00 N ATOM 322 CA ALA A 24 -8.754 -0.054 10.371 1.00 0.00 C ATOM 323 C ALA A 24 -7.917 0.650 9.308 1.00 0.00 C ATOM 324 O ALA A 24 -7.794 1.875 9.310 1.00 0.00 O ATOM 325 CB ALA A 24 -10.229 0.263 10.178 1.00 0.00 C ATOM 0 H ALA A 24 -9.067 0.709 12.298 1.00 0.00 H new ATOM 0 HA ALA A 24 -8.607 -1.128 10.260 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -10.535 -0.026 9.173 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -10.819 -0.289 10.910 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -10.392 1.332 10.313 1.00 0.00 H new ATOM 331 N PHE A 25 -7.343 -0.133 8.400 1.00 0.00 N ATOM 332 CA PHE A 25 -6.516 0.415 7.331 1.00 0.00 C ATOM 333 C PHE A 25 -7.235 1.556 6.617 1.00 0.00 C ATOM 334 O PHE A 25 -8.244 1.342 5.945 1.00 0.00 O ATOM 335 CB PHE A 25 -6.150 -0.680 6.327 1.00 0.00 C ATOM 336 CG PHE A 25 -4.867 -1.389 6.655 1.00 0.00 C ATOM 337 CD1 PHE A 25 -3.710 -0.673 6.913 1.00 0.00 C ATOM 338 CD2 PHE A 25 -4.819 -2.773 6.705 1.00 0.00 C ATOM 339 CE1 PHE A 25 -2.528 -1.322 7.215 1.00 0.00 C ATOM 340 CE2 PHE A 25 -3.640 -3.429 7.007 1.00 0.00 C ATOM 341 CZ PHE A 25 -2.493 -2.702 7.261 1.00 0.00 C ATOM 0 H PHE A 25 -7.435 -1.149 8.383 1.00 0.00 H new ATOM 0 HA PHE A 25 -5.603 0.808 7.778 1.00 0.00 H new ATOM 0 HB2 PHE A 25 -6.959 -1.410 6.286 1.00 0.00 H new ATOM 0 HB3 PHE A 25 -6.068 -0.239 5.334 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -3.732 0.406 6.878 1.00 0.00 H new ATOM 0 HD2 PHE A 25 -5.713 -3.346 6.506 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -1.633 -0.751 7.415 1.00 0.00 H new ATOM 0 HE2 PHE A 25 -3.616 -4.508 7.044 1.00 0.00 H new ATOM 0 HZ PHE A 25 -1.570 -3.212 7.495 1.00 0.00 H new ATOM 351 N GLN A 26 -6.709 2.767 6.768 1.00 0.00 N ATOM 352 CA GLN A 26 -7.302 3.941 6.139 1.00 0.00 C ATOM 353 C GLN A 26 -6.411 4.466 5.018 1.00 0.00 C ATOM 354 O GLN A 26 -5.368 5.066 5.270 1.00 0.00 O ATOM 355 CB GLN A 26 -7.535 5.039 7.178 1.00 0.00 C ATOM 356 CG GLN A 26 -8.794 4.838 8.005 1.00 0.00 C ATOM 357 CD GLN A 26 -8.891 5.807 9.166 1.00 0.00 C ATOM 358 OE1 GLN A 26 -8.090 5.758 10.100 1.00 0.00 O ATOM 359 NE2 GLN A 26 -9.876 6.697 9.115 1.00 0.00 N ATOM 0 H GLN A 26 -5.874 2.961 7.320 1.00 0.00 H new ATOM 0 HA GLN A 26 -8.260 3.648 5.710 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -6.675 5.084 7.846 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -7.594 6.002 6.670 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -9.668 4.956 7.364 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -8.814 3.817 8.386 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -10.518 6.703 8.322 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -9.991 7.375 9.869 1.00 0.00 H new ATOM 368 N ASN A 27 -6.831 4.234 3.778 1.00 0.00 N ATOM 369 CA ASN A 27 -6.070 4.683 2.617 1.00 0.00 C ATOM 370 C ASN A 27 -4.649 4.129 2.651 1.00 0.00 C ATOM 371 O ASN A 27 -3.667 4.865 2.544 1.00 0.00 O ATOM 372 CB ASN A 27 -6.033 6.211 2.566 1.00 0.00 C ATOM 373 CG ASN A 27 -7.320 6.838 3.067 1.00 0.00 C ATOM 374 OD1 ASN A 27 -8.411 6.322 2.823 1.00 0.00 O ATOM 375 ND2 ASN A 27 -7.198 7.957 3.771 1.00 0.00 N ATOM 0 H ASN A 27 -7.693 3.738 3.551 1.00 0.00 H new ATOM 0 HA ASN A 27 -6.565 4.308 1.721 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -5.198 6.572 3.167 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -5.850 6.533 1.541 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -8.029 8.424 4.134 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -6.273 8.349 3.949 1.00 0.00 H new ATOM 382 N PRO A 28 -4.534 2.802 2.803 1.00 0.00 N ATOM 383 CA PRO A 28 -3.238 2.119 2.854 1.00 0.00 C ATOM 384 C PRO A 28 -2.527 2.125 1.505 1.00 0.00 C ATOM 385 O PRO A 28 -3.164 2.020 0.456 1.00 0.00 O ATOM 386 CB PRO A 28 -3.605 0.690 3.259 1.00 0.00 C ATOM 387 CG PRO A 28 -5.011 0.515 2.801 1.00 0.00 C ATOM 388 CD PRO A 28 -5.662 1.864 2.937 1.00 0.00 C ATOM 0 HA PRO A 28 -2.547 2.607 3.542 1.00 0.00 H new ATOM 0 HB2 PRO A 28 -2.942 -0.037 2.789 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -3.519 0.550 4.337 1.00 0.00 H new ATOM 0 HG2 PRO A 28 -5.045 0.168 1.768 1.00 0.00 H new ATOM 0 HG3 PRO A 28 -5.528 -0.231 3.405 1.00 0.00 H new ATOM 0 HD2 PRO A 28 -6.414 2.027 2.165 1.00 0.00 H new ATOM 0 HD3 PRO A 28 -6.163 1.973 3.899 1.00 0.00 H new ATOM 396 N VAL A 29 -1.204 2.247 1.538 1.00 0.00 N ATOM 397 CA VAL A 29 -0.406 2.265 0.318 1.00 0.00 C ATOM 398 C VAL A 29 0.632 1.148 0.324 1.00 0.00 C ATOM 399 O VAL A 29 1.226 0.844 1.358 1.00 0.00 O ATOM 400 CB VAL A 29 0.310 3.616 0.135 1.00 0.00 C ATOM 401 CG1 VAL A 29 -0.700 4.728 -0.104 1.00 0.00 C ATOM 402 CG2 VAL A 29 1.180 3.925 1.343 1.00 0.00 C ATOM 0 H VAL A 29 -0.662 2.335 2.397 1.00 0.00 H new ATOM 0 HA VAL A 29 -1.095 2.113 -0.513 1.00 0.00 H new ATOM 0 HB VAL A 29 0.955 3.550 -0.741 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -0.175 5.675 -0.231 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -1.276 4.509 -1.003 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -1.373 4.798 0.750 1.00 0.00 H new ATOM 0 HG21 VAL A 29 1.679 4.883 1.197 1.00 0.00 H new ATOM 0 HG22 VAL A 29 0.558 3.972 2.237 1.00 0.00 H new ATOM 0 HG23 VAL A 29 1.928 3.141 1.463 1.00 0.00 H new ATOM 412 N VAL A 30 0.845 0.540 -0.839 1.00 0.00 N ATOM 413 CA VAL A 30 1.813 -0.543 -0.969 1.00 0.00 C ATOM 414 C VAL A 30 3.202 -0.002 -1.290 1.00 0.00 C ATOM 415 O VAL A 30 3.374 0.788 -2.218 1.00 0.00 O ATOM 416 CB VAL A 30 1.396 -1.540 -2.066 1.00 0.00 C ATOM 417 CG1 VAL A 30 1.488 -0.892 -3.439 1.00 0.00 C ATOM 418 CG2 VAL A 30 2.255 -2.794 -2.000 1.00 0.00 C ATOM 0 H VAL A 30 0.360 0.779 -1.704 1.00 0.00 H new ATOM 0 HA VAL A 30 1.840 -1.061 -0.010 1.00 0.00 H new ATOM 0 HB VAL A 30 0.359 -1.829 -1.896 1.00 0.00 H new ATOM 0 HG11 VAL A 30 1.190 -1.611 -4.202 1.00 0.00 H new ATOM 0 HG12 VAL A 30 0.827 -0.027 -3.478 1.00 0.00 H new ATOM 0 HG13 VAL A 30 2.514 -0.573 -3.623 1.00 0.00 H new ATOM 0 HG21 VAL A 30 1.947 -3.488 -2.782 1.00 0.00 H new ATOM 0 HG22 VAL A 30 3.302 -2.526 -2.144 1.00 0.00 H new ATOM 0 HG23 VAL A 30 2.133 -3.268 -1.026 1.00 0.00 H new ATOM 428 N THR A 31 4.193 -0.434 -0.515 1.00 0.00 N ATOM 429 CA THR A 31 5.567 0.006 -0.716 1.00 0.00 C ATOM 430 C THR A 31 6.393 -1.069 -1.413 1.00 0.00 C ATOM 431 O THR A 31 5.898 -2.161 -1.695 1.00 0.00 O ATOM 432 CB THR A 31 6.242 0.369 0.621 1.00 0.00 C ATOM 433 OG1 THR A 31 5.898 -0.597 1.621 1.00 0.00 O ATOM 434 CG2 THR A 31 5.819 1.756 1.081 1.00 0.00 C ATOM 0 H THR A 31 4.068 -1.088 0.258 1.00 0.00 H new ATOM 0 HA THR A 31 5.525 0.894 -1.347 1.00 0.00 H new ATOM 0 HB THR A 31 7.322 0.367 0.471 1.00 0.00 H new ATOM 0 HG1 THR A 31 6.691 -0.811 2.156 1.00 0.00 H new ATOM 0 HG21 THR A 31 6.308 1.991 2.027 1.00 0.00 H new ATOM 0 HG22 THR A 31 6.108 2.492 0.331 1.00 0.00 H new ATOM 0 HG23 THR A 31 4.738 1.781 1.216 1.00 0.00 H new ATOM 442 N LYS A 32 7.654 -0.755 -1.689 1.00 0.00 N ATOM 443 CA LYS A 32 8.550 -1.694 -2.352 1.00 0.00 C ATOM 444 C LYS A 32 8.758 -2.942 -1.499 1.00 0.00 C ATOM 445 O LYS A 32 9.023 -4.026 -2.021 1.00 0.00 O ATOM 446 CB LYS A 32 9.898 -1.029 -2.638 1.00 0.00 C ATOM 447 CG LYS A 32 9.826 0.065 -3.689 1.00 0.00 C ATOM 448 CD LYS A 32 9.719 -0.514 -5.090 1.00 0.00 C ATOM 449 CE LYS A 32 9.414 0.565 -6.118 1.00 0.00 C ATOM 450 NZ LYS A 32 9.353 0.014 -7.500 1.00 0.00 N ATOM 0 H LYS A 32 8.079 0.144 -1.463 1.00 0.00 H new ATOM 0 HA LYS A 32 8.091 -1.992 -3.295 1.00 0.00 H new ATOM 0 HB2 LYS A 32 10.289 -0.607 -1.712 1.00 0.00 H new ATOM 0 HB3 LYS A 32 10.607 -1.790 -2.965 1.00 0.00 H new ATOM 0 HG2 LYS A 32 8.965 0.704 -3.492 1.00 0.00 H new ATOM 0 HG3 LYS A 32 10.713 0.695 -3.621 1.00 0.00 H new ATOM 0 HD2 LYS A 32 10.652 -1.013 -5.351 1.00 0.00 H new ATOM 0 HD3 LYS A 32 8.936 -1.271 -5.113 1.00 0.00 H new ATOM 0 HE2 LYS A 32 8.464 1.040 -5.874 1.00 0.00 H new ATOM 0 HE3 LYS A 32 10.179 1.339 -6.069 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 9.143 0.781 -8.170 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 10.268 -0.417 -7.743 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 8.605 -0.707 -7.554 1.00 0.00 H new ATOM 464 N CYS A 33 8.634 -2.783 -0.186 1.00 0.00 N ATOM 465 CA CYS A 33 8.807 -3.896 0.740 1.00 0.00 C ATOM 466 C CYS A 33 7.542 -4.746 0.811 1.00 0.00 C ATOM 467 O CYS A 33 7.408 -5.606 1.681 1.00 0.00 O ATOM 468 CB CYS A 33 9.166 -3.377 2.133 1.00 0.00 C ATOM 469 SG CYS A 33 8.051 -2.075 2.751 1.00 0.00 S ATOM 0 H CYS A 33 8.414 -1.893 0.261 1.00 0.00 H new ATOM 0 HA CYS A 33 9.622 -4.519 0.372 1.00 0.00 H new ATOM 0 HB2 CYS A 33 9.156 -4.212 2.834 1.00 0.00 H new ATOM 0 HB3 CYS A 33 10.184 -2.989 2.113 1.00 0.00 H new ATOM 0 HG CYS A 33 8.392 -1.751 3.963 1.00 0.00 H new ATOM 474 N ARG A 34 6.617 -4.497 -0.110 1.00 0.00 N ATOM 475 CA ARG A 34 5.362 -5.238 -0.152 1.00 0.00 C ATOM 476 C ARG A 34 4.603 -5.097 1.165 1.00 0.00 C ATOM 477 O ARG A 34 4.068 -6.073 1.693 1.00 0.00 O ATOM 478 CB ARG A 34 5.627 -6.717 -0.444 1.00 0.00 C ATOM 479 CG ARG A 34 5.663 -7.047 -1.927 1.00 0.00 C ATOM 480 CD ARG A 34 4.266 -7.070 -2.527 1.00 0.00 C ATOM 481 NE ARG A 34 3.417 -8.080 -1.899 1.00 0.00 N ATOM 482 CZ ARG A 34 3.402 -9.357 -2.264 1.00 0.00 C ATOM 483 NH1 ARG A 34 4.186 -9.778 -3.247 1.00 0.00 N ATOM 484 NH2 ARG A 34 2.602 -10.216 -1.645 1.00 0.00 N ATOM 0 H ARG A 34 6.713 -3.788 -0.837 1.00 0.00 H new ATOM 0 HA ARG A 34 4.750 -4.821 -0.951 1.00 0.00 H new ATOM 0 HB2 ARG A 34 6.577 -7.003 0.007 1.00 0.00 H new ATOM 0 HB3 ARG A 34 4.854 -7.318 0.035 1.00 0.00 H new ATOM 0 HG2 ARG A 34 6.273 -6.310 -2.450 1.00 0.00 H new ATOM 0 HG3 ARG A 34 6.139 -8.017 -2.074 1.00 0.00 H new ATOM 0 HD2 ARG A 34 3.806 -6.088 -2.413 1.00 0.00 H new ATOM 0 HD3 ARG A 34 4.334 -7.268 -3.597 1.00 0.00 H new ATOM 0 HE ARG A 34 2.802 -7.788 -1.139 1.00 0.00 H new ATOM 0 HH11 ARG A 34 4.803 -9.121 -3.725 1.00 0.00 H new ATOM 0 HH12 ARG A 34 4.173 -10.759 -3.525 1.00 0.00 H new ATOM 0 HH21 ARG A 34 1.998 -9.896 -0.888 1.00 0.00 H new ATOM 0 HH22 ARG A 34 2.591 -11.196 -1.926 1.00 0.00 H new ATOM 498 N HIS A 35 4.562 -3.877 1.690 1.00 0.00 N ATOM 499 CA HIS A 35 3.869 -3.608 2.945 1.00 0.00 C ATOM 500 C HIS A 35 2.833 -2.502 2.768 1.00 0.00 C ATOM 501 O HIS A 35 2.895 -1.728 1.812 1.00 0.00 O ATOM 502 CB HIS A 35 4.871 -3.215 4.031 1.00 0.00 C ATOM 503 CG HIS A 35 5.668 -4.368 4.556 1.00 0.00 C ATOM 504 ND1 HIS A 35 6.763 -4.213 5.381 1.00 0.00 N ATOM 505 CD2 HIS A 35 5.524 -5.701 4.372 1.00 0.00 C ATOM 506 CE1 HIS A 35 7.259 -5.401 5.679 1.00 0.00 C ATOM 507 NE2 HIS A 35 6.525 -6.321 5.080 1.00 0.00 N ATOM 0 H HIS A 35 5.000 -3.059 1.266 1.00 0.00 H new ATOM 0 HA HIS A 35 3.353 -4.519 3.249 1.00 0.00 H new ATOM 0 HB2 HIS A 35 5.553 -2.465 3.630 1.00 0.00 H new ATOM 0 HB3 HIS A 35 4.334 -2.749 4.857 1.00 0.00 H new ATOM 0 HD2 HIS A 35 4.764 -6.187 3.779 1.00 0.00 H new ATOM 0 HE1 HIS A 35 8.118 -5.588 6.306 1.00 0.00 H new ATOM 0 HE2 HIS A 35 6.677 -7.328 5.134 1.00 0.00 H new ATOM 515 N TYR A 36 1.882 -2.435 3.693 1.00 0.00 N ATOM 516 CA TYR A 36 0.831 -1.426 3.636 1.00 0.00 C ATOM 517 C TYR A 36 0.831 -0.569 4.898 1.00 0.00 C ATOM 518 O TYR A 36 1.139 -1.048 5.989 1.00 0.00 O ATOM 519 CB TYR A 36 -0.535 -2.092 3.459 1.00 0.00 C ATOM 520 CG TYR A 36 -0.523 -3.249 2.486 1.00 0.00 C ATOM 521 CD1 TYR A 36 -0.504 -3.029 1.114 1.00 0.00 C ATOM 522 CD2 TYR A 36 -0.531 -4.563 2.938 1.00 0.00 C ATOM 523 CE1 TYR A 36 -0.493 -4.083 0.221 1.00 0.00 C ATOM 524 CE2 TYR A 36 -0.518 -5.623 2.052 1.00 0.00 C ATOM 525 CZ TYR A 36 -0.500 -5.378 0.695 1.00 0.00 C ATOM 526 OH TYR A 36 -0.489 -6.431 -0.190 1.00 0.00 O ATOM 0 H TYR A 36 1.817 -3.067 4.491 1.00 0.00 H new ATOM 0 HA TYR A 36 1.027 -0.781 2.780 1.00 0.00 H new ATOM 0 HB2 TYR A 36 -0.885 -2.447 4.428 1.00 0.00 H new ATOM 0 HB3 TYR A 36 -1.252 -1.346 3.115 1.00 0.00 H new ATOM 0 HD1 TYR A 36 -0.498 -2.016 0.739 1.00 0.00 H new ATOM 0 HD2 TYR A 36 -0.548 -4.759 4.000 1.00 0.00 H new ATOM 0 HE1 TYR A 36 -0.479 -3.894 -0.842 1.00 0.00 H new ATOM 0 HE2 TYR A 36 -0.522 -6.638 2.420 1.00 0.00 H new ATOM 0 HH TYR A 36 -0.495 -7.276 0.307 1.00 0.00 H new ATOM 536 N PHE A 37 0.482 0.704 4.740 1.00 0.00 N ATOM 537 CA PHE A 37 0.441 1.631 5.866 1.00 0.00 C ATOM 538 C PHE A 37 -0.539 2.769 5.597 1.00 0.00 C ATOM 539 O PHE A 37 -0.655 3.251 4.470 1.00 0.00 O ATOM 540 CB PHE A 37 1.836 2.197 6.138 1.00 0.00 C ATOM 541 CG PHE A 37 2.942 1.213 5.885 1.00 0.00 C ATOM 542 CD1 PHE A 37 3.225 0.784 4.598 1.00 0.00 C ATOM 543 CD2 PHE A 37 3.699 0.716 6.934 1.00 0.00 C ATOM 544 CE1 PHE A 37 4.243 -0.122 4.362 1.00 0.00 C ATOM 545 CE2 PHE A 37 4.718 -0.189 6.704 1.00 0.00 C ATOM 546 CZ PHE A 37 4.989 -0.609 5.417 1.00 0.00 C ATOM 0 H PHE A 37 0.224 1.117 3.844 1.00 0.00 H new ATOM 0 HA PHE A 37 0.101 1.083 6.745 1.00 0.00 H new ATOM 0 HB2 PHE A 37 1.992 3.075 5.511 1.00 0.00 H new ATOM 0 HB3 PHE A 37 1.888 2.531 7.174 1.00 0.00 H new ATOM 0 HD1 PHE A 37 2.644 1.162 3.770 1.00 0.00 H new ATOM 0 HD2 PHE A 37 3.490 1.040 7.943 1.00 0.00 H new ATOM 0 HE1 PHE A 37 4.454 -0.448 3.354 1.00 0.00 H new ATOM 0 HE2 PHE A 37 5.302 -0.567 7.530 1.00 0.00 H new ATOM 0 HZ PHE A 37 5.784 -1.318 5.236 1.00 0.00 H new ATOM 556 N CYS A 38 -1.242 3.195 6.641 1.00 0.00 N ATOM 557 CA CYS A 38 -2.213 4.275 6.521 1.00 0.00 C ATOM 558 C CYS A 38 -1.582 5.504 5.872 1.00 0.00 C ATOM 559 O CYS A 38 -0.525 5.969 6.298 1.00 0.00 O ATOM 560 CB CYS A 38 -2.773 4.642 7.896 1.00 0.00 C ATOM 561 SG CYS A 38 -3.354 3.215 8.868 1.00 0.00 S ATOM 0 H CYS A 38 -1.157 2.808 7.581 1.00 0.00 H new ATOM 0 HA CYS A 38 -3.028 3.928 5.886 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -2.002 5.164 8.463 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -3.600 5.340 7.765 1.00 0.00 H new ATOM 0 HG CYS A 38 -2.384 2.774 9.613 1.00 0.00 H new ATOM 566 N GLU A 39 -2.238 6.024 4.839 1.00 0.00 N ATOM 567 CA GLU A 39 -1.740 7.198 4.132 1.00 0.00 C ATOM 568 C GLU A 39 -1.140 8.207 5.106 1.00 0.00 C ATOM 569 O GLU A 39 -0.170 8.894 4.787 1.00 0.00 O ATOM 570 CB GLU A 39 -2.867 7.854 3.330 1.00 0.00 C ATOM 571 CG GLU A 39 -2.406 9.025 2.480 1.00 0.00 C ATOM 572 CD GLU A 39 -3.488 10.072 2.294 1.00 0.00 C ATOM 573 OE1 GLU A 39 -4.372 9.867 1.437 1.00 0.00 O ATOM 574 OE2 GLU A 39 -3.450 11.096 3.008 1.00 0.00 O ATOM 0 H GLU A 39 -3.114 5.651 4.474 1.00 0.00 H new ATOM 0 HA GLU A 39 -0.958 6.872 3.447 1.00 0.00 H new ATOM 0 HB2 GLU A 39 -3.325 7.105 2.684 1.00 0.00 H new ATOM 0 HB3 GLU A 39 -3.639 8.197 4.018 1.00 0.00 H new ATOM 0 HG2 GLU A 39 -1.535 9.486 2.945 1.00 0.00 H new ATOM 0 HG3 GLU A 39 -2.089 8.658 1.504 1.00 0.00 H new ATOM 581 N SER A 40 -1.726 8.291 6.297 1.00 0.00 N ATOM 582 CA SER A 40 -1.253 9.219 7.317 1.00 0.00 C ATOM 583 C SER A 40 -0.023 8.663 8.029 1.00 0.00 C ATOM 584 O SER A 40 0.966 9.369 8.228 1.00 0.00 O ATOM 585 CB SER A 40 -2.361 9.499 8.334 1.00 0.00 C ATOM 586 OG SER A 40 -2.151 10.739 8.988 1.00 0.00 O ATOM 0 H SER A 40 -2.528 7.728 6.578 1.00 0.00 H new ATOM 0 HA SER A 40 -0.976 10.151 6.825 1.00 0.00 H new ATOM 0 HB2 SER A 40 -3.327 9.509 7.830 1.00 0.00 H new ATOM 0 HB3 SER A 40 -2.394 8.697 9.071 1.00 0.00 H new ATOM 0 HG SER A 40 -2.873 10.896 9.632 1.00 0.00 H new ATOM 592 N CYS A 41 -0.092 7.392 8.411 1.00 0.00 N ATOM 593 CA CYS A 41 1.014 6.739 9.100 1.00 0.00 C ATOM 594 C CYS A 41 2.274 6.750 8.240 1.00 0.00 C ATOM 595 O CYS A 41 3.363 7.064 8.720 1.00 0.00 O ATOM 596 CB CYS A 41 0.640 5.299 9.459 1.00 0.00 C ATOM 597 SG CYS A 41 -0.491 5.157 10.880 1.00 0.00 S ATOM 0 H CYS A 41 -0.903 6.794 8.255 1.00 0.00 H new ATOM 0 HA CYS A 41 1.217 7.294 10.016 1.00 0.00 H new ATOM 0 HB2 CYS A 41 0.177 4.828 8.592 1.00 0.00 H new ATOM 0 HB3 CYS A 41 1.551 4.742 9.676 1.00 0.00 H new ATOM 0 HG CYS A 41 -1.097 4.008 10.839 1.00 0.00 H new ATOM 602 N ALA A 42 2.117 6.405 6.966 1.00 0.00 N ATOM 603 CA ALA A 42 3.241 6.377 6.038 1.00 0.00 C ATOM 604 C ALA A 42 3.907 7.745 5.942 1.00 0.00 C ATOM 605 O ALA A 42 5.134 7.851 5.950 1.00 0.00 O ATOM 606 CB ALA A 42 2.779 5.914 4.664 1.00 0.00 C ATOM 0 H ALA A 42 1.222 6.141 6.553 1.00 0.00 H new ATOM 0 HA ALA A 42 3.978 5.670 6.418 1.00 0.00 H new ATOM 0 HB1 ALA A 42 3.628 5.898 3.981 1.00 0.00 H new ATOM 0 HB2 ALA A 42 2.356 4.912 4.741 1.00 0.00 H new ATOM 0 HB3 ALA A 42 2.021 6.600 4.285 1.00 0.00 H new ATOM 612 N LEU A 43 3.092 8.790 5.850 1.00 0.00 N ATOM 613 CA LEU A 43 3.603 10.152 5.752 1.00 0.00 C ATOM 614 C LEU A 43 4.179 10.616 7.086 1.00 0.00 C ATOM 615 O LEU A 43 5.366 10.925 7.186 1.00 0.00 O ATOM 616 CB LEU A 43 2.492 11.104 5.305 1.00 0.00 C ATOM 617 CG LEU A 43 1.910 10.850 3.914 1.00 0.00 C ATOM 618 CD1 LEU A 43 0.657 11.685 3.699 1.00 0.00 C ATOM 619 CD2 LEU A 43 2.945 11.151 2.840 1.00 0.00 C ATOM 0 H LEU A 43 2.074 8.720 5.841 1.00 0.00 H new ATOM 0 HA LEU A 43 4.401 10.161 5.010 1.00 0.00 H new ATOM 0 HB2 LEU A 43 1.681 11.051 6.031 1.00 0.00 H new ATOM 0 HB3 LEU A 43 2.880 12.122 5.334 1.00 0.00 H new ATOM 0 HG LEU A 43 1.637 9.797 3.842 1.00 0.00 H new ATOM 0 HD11 LEU A 43 0.257 11.491 2.704 1.00 0.00 H new ATOM 0 HD12 LEU A 43 -0.089 11.421 4.448 1.00 0.00 H new ATOM 0 HD13 LEU A 43 0.904 12.743 3.791 1.00 0.00 H new ATOM 0 HD21 LEU A 43 2.514 10.965 1.857 1.00 0.00 H new ATOM 0 HD22 LEU A 43 3.250 12.195 2.911 1.00 0.00 H new ATOM 0 HD23 LEU A 43 3.814 10.509 2.982 1.00 0.00 H new ATOM 631 N GLU A 44 3.330 10.659 8.108 1.00 0.00 N ATOM 632 CA GLU A 44 3.757 11.083 9.436 1.00 0.00 C ATOM 633 C GLU A 44 5.036 10.364 9.853 1.00 0.00 C ATOM 634 O GLU A 44 6.018 10.995 10.244 1.00 0.00 O ATOM 635 CB GLU A 44 2.652 10.816 10.460 1.00 0.00 C ATOM 636 CG GLU A 44 3.001 11.274 11.866 1.00 0.00 C ATOM 637 CD GLU A 44 2.921 12.779 12.027 1.00 0.00 C ATOM 638 OE1 GLU A 44 1.829 13.342 11.798 1.00 0.00 O ATOM 639 OE2 GLU A 44 3.948 13.395 12.381 1.00 0.00 O ATOM 0 H GLU A 44 2.344 10.406 8.042 1.00 0.00 H new ATOM 0 HA GLU A 44 3.959 12.154 9.400 1.00 0.00 H new ATOM 0 HB2 GLU A 44 1.741 11.320 10.138 1.00 0.00 H new ATOM 0 HB3 GLU A 44 2.436 9.748 10.478 1.00 0.00 H new ATOM 0 HG2 GLU A 44 2.324 10.800 12.577 1.00 0.00 H new ATOM 0 HG3 GLU A 44 4.008 10.939 12.113 1.00 0.00 H new ATOM 646 N HIS A 45 5.017 9.037 9.767 1.00 0.00 N ATOM 647 CA HIS A 45 6.175 8.230 10.135 1.00 0.00 C ATOM 648 C HIS A 45 7.381 8.585 9.270 1.00 0.00 C ATOM 649 O HIS A 45 8.482 8.794 9.778 1.00 0.00 O ATOM 650 CB HIS A 45 5.852 6.742 9.995 1.00 0.00 C ATOM 651 CG HIS A 45 6.719 5.859 10.838 1.00 0.00 C ATOM 652 ND1 HIS A 45 6.922 6.069 12.186 1.00 0.00 N ATOM 653 CD2 HIS A 45 7.435 4.756 10.518 1.00 0.00 C ATOM 654 CE1 HIS A 45 7.728 5.135 12.658 1.00 0.00 C ATOM 655 NE2 HIS A 45 8.053 4.326 11.667 1.00 0.00 N ATOM 0 H HIS A 45 4.213 8.498 9.446 1.00 0.00 H new ATOM 0 HA HIS A 45 6.420 8.444 11.175 1.00 0.00 H new ATOM 0 HB2 HIS A 45 4.809 6.578 10.265 1.00 0.00 H new ATOM 0 HB3 HIS A 45 5.960 6.452 8.950 1.00 0.00 H new ATOM 0 HD2 HIS A 45 7.507 4.299 9.542 1.00 0.00 H new ATOM 0 HE1 HIS A 45 8.064 5.048 13.681 1.00 0.00 H new ATOM 0 HE2 HIS A 45 8.664 3.513 11.742 1.00 0.00 H new ATOM 663 N PHE A 46 7.165 8.649 7.960 1.00 0.00 N ATOM 664 CA PHE A 46 8.234 8.976 7.024 1.00 0.00 C ATOM 665 C PHE A 46 9.008 10.206 7.490 1.00 0.00 C ATOM 666 O PHE A 46 10.234 10.256 7.391 1.00 0.00 O ATOM 667 CB PHE A 46 7.661 9.219 5.626 1.00 0.00 C ATOM 668 CG PHE A 46 8.607 9.939 4.708 1.00 0.00 C ATOM 669 CD1 PHE A 46 9.828 9.377 4.370 1.00 0.00 C ATOM 670 CD2 PHE A 46 8.275 11.177 4.182 1.00 0.00 C ATOM 671 CE1 PHE A 46 10.700 10.036 3.524 1.00 0.00 C ATOM 672 CE2 PHE A 46 9.143 11.840 3.335 1.00 0.00 C ATOM 673 CZ PHE A 46 10.357 11.270 3.007 1.00 0.00 C ATOM 0 H PHE A 46 6.259 8.479 7.523 1.00 0.00 H new ATOM 0 HA PHE A 46 8.920 8.130 6.985 1.00 0.00 H new ATOM 0 HB2 PHE A 46 7.393 8.261 5.180 1.00 0.00 H new ATOM 0 HB3 PHE A 46 6.742 9.798 5.714 1.00 0.00 H new ATOM 0 HD1 PHE A 46 10.101 8.413 4.772 1.00 0.00 H new ATOM 0 HD2 PHE A 46 7.328 11.629 4.437 1.00 0.00 H new ATOM 0 HE1 PHE A 46 11.648 9.587 3.268 1.00 0.00 H new ATOM 0 HE2 PHE A 46 8.872 12.804 2.930 1.00 0.00 H new ATOM 0 HZ PHE A 46 11.037 11.788 2.347 1.00 0.00 H new ATOM 683 N ARG A 47 8.281 11.197 7.998 1.00 0.00 N ATOM 684 CA ARG A 47 8.898 12.428 8.477 1.00 0.00 C ATOM 685 C ARG A 47 9.992 12.126 9.497 1.00 0.00 C ATOM 686 O ARG A 47 11.152 12.491 9.303 1.00 0.00 O ATOM 687 CB ARG A 47 7.842 13.342 9.102 1.00 0.00 C ATOM 688 CG ARG A 47 6.814 13.854 8.106 1.00 0.00 C ATOM 689 CD ARG A 47 6.135 15.119 8.607 1.00 0.00 C ATOM 690 NE ARG A 47 6.965 16.303 8.403 1.00 0.00 N ATOM 691 CZ ARG A 47 6.638 17.515 8.840 1.00 0.00 C ATOM 692 NH1 ARG A 47 5.505 17.700 9.502 1.00 0.00 N ATOM 693 NH2 ARG A 47 7.446 18.543 8.615 1.00 0.00 N ATOM 0 H ARG A 47 7.265 11.171 8.088 1.00 0.00 H new ATOM 0 HA ARG A 47 9.350 12.935 7.624 1.00 0.00 H new ATOM 0 HB2 ARG A 47 7.328 12.800 9.896 1.00 0.00 H new ATOM 0 HB3 ARG A 47 8.340 14.193 9.568 1.00 0.00 H new ATOM 0 HG2 ARG A 47 7.299 14.054 7.151 1.00 0.00 H new ATOM 0 HG3 ARG A 47 6.064 13.084 7.927 1.00 0.00 H new ATOM 0 HD2 ARG A 47 5.184 15.249 8.090 1.00 0.00 H new ATOM 0 HD3 ARG A 47 5.909 15.013 9.668 1.00 0.00 H new ATOM 0 HE ARG A 47 7.844 16.194 7.897 1.00 0.00 H new ATOM 0 HH11 ARG A 47 4.882 16.912 9.677 1.00 0.00 H new ATOM 0 HH12 ARG A 47 5.256 18.631 9.837 1.00 0.00 H new ATOM 0 HH21 ARG A 47 8.319 18.404 8.106 1.00 0.00 H new ATOM 0 HH22 ARG A 47 7.194 19.473 8.951 1.00 0.00 H new ATOM 707 N ALA A 48 9.615 11.460 10.583 1.00 0.00 N ATOM 708 CA ALA A 48 10.564 11.108 11.632 1.00 0.00 C ATOM 709 C ALA A 48 11.594 10.103 11.126 1.00 0.00 C ATOM 710 O ALA A 48 12.798 10.357 11.169 1.00 0.00 O ATOM 711 CB ALA A 48 9.830 10.551 12.842 1.00 0.00 C ATOM 0 H ALA A 48 8.658 11.153 10.760 1.00 0.00 H new ATOM 0 HA ALA A 48 11.094 12.014 11.928 1.00 0.00 H new ATOM 0 HB1 ALA A 48 10.551 10.292 13.618 1.00 0.00 H new ATOM 0 HB2 ALA A 48 9.138 11.301 13.225 1.00 0.00 H new ATOM 0 HB3 ALA A 48 9.274 9.660 12.552 1.00 0.00 H new ATOM 717 N THR A 49 11.113 8.960 10.648 1.00 0.00 N ATOM 718 CA THR A 49 11.992 7.916 10.136 1.00 0.00 C ATOM 719 C THR A 49 11.794 7.717 8.637 1.00 0.00 C ATOM 720 O THR A 49 10.720 7.333 8.174 1.00 0.00 O ATOM 721 CB THR A 49 11.751 6.576 10.856 1.00 0.00 C ATOM 722 OG1 THR A 49 12.658 5.584 10.362 1.00 0.00 O ATOM 723 CG2 THR A 49 10.319 6.104 10.657 1.00 0.00 C ATOM 0 H THR A 49 10.119 8.734 10.605 1.00 0.00 H new ATOM 0 HA THR A 49 13.015 8.243 10.325 1.00 0.00 H new ATOM 0 HB THR A 49 11.922 6.726 11.922 1.00 0.00 H new ATOM 0 HG1 THR A 49 12.499 4.736 10.826 1.00 0.00 H new ATOM 0 HG21 THR A 49 10.173 5.156 11.175 1.00 0.00 H new ATOM 0 HG22 THR A 49 9.631 6.847 11.061 1.00 0.00 H new ATOM 0 HG23 THR A 49 10.125 5.970 9.593 1.00 0.00 H new ATOM 731 N PRO A 50 12.854 7.983 7.860 1.00 0.00 N ATOM 732 CA PRO A 50 12.821 7.838 6.401 1.00 0.00 C ATOM 733 C PRO A 50 12.743 6.379 5.965 1.00 0.00 C ATOM 734 O PRO A 50 12.774 6.076 4.772 1.00 0.00 O ATOM 735 CB PRO A 50 14.147 8.460 5.954 1.00 0.00 C ATOM 736 CG PRO A 50 15.047 8.321 7.132 1.00 0.00 C ATOM 737 CD PRO A 50 14.166 8.444 8.344 1.00 0.00 C ATOM 0 HA PRO A 50 11.942 8.312 5.963 1.00 0.00 H new ATOM 0 HB2 PRO A 50 14.552 7.945 5.083 1.00 0.00 H new ATOM 0 HB3 PRO A 50 14.019 9.506 5.675 1.00 0.00 H new ATOM 0 HG2 PRO A 50 15.561 7.360 7.119 1.00 0.00 H new ATOM 0 HG3 PRO A 50 15.816 9.093 7.129 1.00 0.00 H new ATOM 0 HD2 PRO A 50 14.529 7.830 9.168 1.00 0.00 H new ATOM 0 HD3 PRO A 50 14.122 9.471 8.707 1.00 0.00 H new ATOM 745 N ARG A 51 12.642 5.480 6.938 1.00 0.00 N ATOM 746 CA ARG A 51 12.560 4.052 6.653 1.00 0.00 C ATOM 747 C ARG A 51 11.205 3.491 7.075 1.00 0.00 C ATOM 748 O ARG A 51 10.387 4.194 7.669 1.00 0.00 O ATOM 749 CB ARG A 51 13.682 3.302 7.373 1.00 0.00 C ATOM 750 CG ARG A 51 15.069 3.848 7.075 1.00 0.00 C ATOM 751 CD ARG A 51 16.152 2.843 7.437 1.00 0.00 C ATOM 752 NE ARG A 51 17.461 3.476 7.572 1.00 0.00 N ATOM 753 CZ ARG A 51 18.272 3.714 6.547 1.00 0.00 C ATOM 754 NH1 ARG A 51 17.909 3.374 5.318 1.00 0.00 N ATOM 755 NH2 ARG A 51 19.448 4.293 6.750 1.00 0.00 N ATOM 0 H ARG A 51 12.615 5.715 7.930 1.00 0.00 H new ATOM 0 HA ARG A 51 12.672 3.914 5.578 1.00 0.00 H new ATOM 0 HB2 ARG A 51 13.506 3.347 8.448 1.00 0.00 H new ATOM 0 HB3 ARG A 51 13.646 2.251 7.088 1.00 0.00 H new ATOM 0 HG2 ARG A 51 15.143 4.099 6.017 1.00 0.00 H new ATOM 0 HG3 ARG A 51 15.226 4.771 7.633 1.00 0.00 H new ATOM 0 HD2 ARG A 51 15.890 2.348 8.372 1.00 0.00 H new ATOM 0 HD3 ARG A 51 16.200 2.070 6.670 1.00 0.00 H new ATOM 0 HE ARG A 51 17.770 3.751 8.505 1.00 0.00 H new ATOM 0 HH11 ARG A 51 17.005 2.929 5.158 1.00 0.00 H new ATOM 0 HH12 ARG A 51 18.533 3.558 4.533 1.00 0.00 H new ATOM 0 HH21 ARG A 51 19.731 4.556 7.694 1.00 0.00 H new ATOM 0 HH22 ARG A 51 20.070 4.475 5.962 1.00 0.00 H new ATOM 769 N CYS A 52 10.975 2.220 6.764 1.00 0.00 N ATOM 770 CA CYS A 52 9.720 1.563 7.109 1.00 0.00 C ATOM 771 C CYS A 52 9.572 1.433 8.622 1.00 0.00 C ATOM 772 O CYS A 52 10.515 1.686 9.373 1.00 0.00 O ATOM 773 CB CYS A 52 9.648 0.180 6.458 1.00 0.00 C ATOM 774 SG CYS A 52 7.976 -0.543 6.431 1.00 0.00 S ATOM 0 H CYS A 52 11.642 1.624 6.273 1.00 0.00 H new ATOM 0 HA CYS A 52 8.902 2.177 6.733 1.00 0.00 H new ATOM 0 HB2 CYS A 52 10.018 0.252 5.435 1.00 0.00 H new ATOM 0 HB3 CYS A 52 10.316 -0.496 6.991 1.00 0.00 H new ATOM 0 HG CYS A 52 7.198 0.190 5.691 1.00 0.00 H new ATOM 779 N TYR A 53 8.383 1.037 9.063 1.00 0.00 N ATOM 780 CA TYR A 53 8.111 0.876 10.486 1.00 0.00 C ATOM 781 C TYR A 53 8.180 -0.594 10.891 1.00 0.00 C ATOM 782 O TYR A 53 8.395 -0.918 12.060 1.00 0.00 O ATOM 783 CB TYR A 53 6.734 1.447 10.831 1.00 0.00 C ATOM 784 CG TYR A 53 6.252 1.072 12.215 1.00 0.00 C ATOM 785 CD1 TYR A 53 5.567 -0.117 12.435 1.00 0.00 C ATOM 786 CD2 TYR A 53 6.483 1.906 13.302 1.00 0.00 C ATOM 787 CE1 TYR A 53 5.125 -0.463 13.696 1.00 0.00 C ATOM 788 CE2 TYR A 53 6.045 1.567 14.568 1.00 0.00 C ATOM 789 CZ TYR A 53 5.366 0.382 14.760 1.00 0.00 C ATOM 790 OH TYR A 53 4.928 0.040 16.019 1.00 0.00 O ATOM 0 H TYR A 53 7.593 0.822 8.455 1.00 0.00 H new ATOM 0 HA TYR A 53 8.874 1.423 11.040 1.00 0.00 H new ATOM 0 HB2 TYR A 53 6.770 2.533 10.750 1.00 0.00 H new ATOM 0 HB3 TYR A 53 6.010 1.096 10.096 1.00 0.00 H new ATOM 0 HD1 TYR A 53 5.377 -0.782 11.605 1.00 0.00 H new ATOM 0 HD2 TYR A 53 7.014 2.835 13.155 1.00 0.00 H new ATOM 0 HE1 TYR A 53 4.593 -1.390 13.849 1.00 0.00 H new ATOM 0 HE2 TYR A 53 6.233 2.226 15.402 1.00 0.00 H new ATOM 0 HH TYR A 53 5.180 0.742 16.655 1.00 0.00 H new ATOM 800 N ILE A 54 7.997 -1.478 9.917 1.00 0.00 N ATOM 801 CA ILE A 54 8.040 -2.913 10.170 1.00 0.00 C ATOM 802 C ILE A 54 9.379 -3.506 9.744 1.00 0.00 C ATOM 803 O ILE A 54 10.079 -4.126 10.546 1.00 0.00 O ATOM 804 CB ILE A 54 6.907 -3.649 9.432 1.00 0.00 C ATOM 805 CG1 ILE A 54 5.567 -3.392 10.123 1.00 0.00 C ATOM 806 CG2 ILE A 54 7.198 -5.141 9.368 1.00 0.00 C ATOM 807 CD1 ILE A 54 4.382 -3.966 9.378 1.00 0.00 C ATOM 0 H ILE A 54 7.817 -1.226 8.945 1.00 0.00 H new ATOM 0 HA ILE A 54 7.910 -3.048 11.244 1.00 0.00 H new ATOM 0 HB ILE A 54 6.848 -3.266 8.413 1.00 0.00 H new ATOM 0 HG12 ILE A 54 5.597 -3.819 11.125 1.00 0.00 H new ATOM 0 HG13 ILE A 54 5.427 -2.317 10.238 1.00 0.00 H new ATOM 0 HG21 ILE A 54 6.388 -5.648 8.843 1.00 0.00 H new ATOM 0 HG22 ILE A 54 8.135 -5.307 8.836 1.00 0.00 H new ATOM 0 HG23 ILE A 54 7.280 -5.539 10.379 1.00 0.00 H new ATOM 0 HD11 ILE A 54 3.466 -3.746 9.926 1.00 0.00 H new ATOM 0 HD12 ILE A 54 4.326 -3.521 8.385 1.00 0.00 H new ATOM 0 HD13 ILE A 54 4.499 -5.046 9.286 1.00 0.00 H new ATOM 819 N CYS A 55 9.730 -3.311 8.478 1.00 0.00 N ATOM 820 CA CYS A 55 10.986 -3.825 7.944 1.00 0.00 C ATOM 821 C CYS A 55 12.100 -2.792 8.086 1.00 0.00 C ATOM 822 O CYS A 55 13.274 -3.096 7.870 1.00 0.00 O ATOM 823 CB CYS A 55 10.819 -4.212 6.473 1.00 0.00 C ATOM 824 SG CYS A 55 10.508 -2.801 5.363 1.00 0.00 S ATOM 0 H CYS A 55 9.162 -2.800 7.802 1.00 0.00 H new ATOM 0 HA CYS A 55 11.260 -4.711 8.517 1.00 0.00 H new ATOM 0 HB2 CYS A 55 11.718 -4.731 6.141 1.00 0.00 H new ATOM 0 HB3 CYS A 55 9.993 -4.918 6.386 1.00 0.00 H new ATOM 0 HG CYS A 55 9.470 -2.140 5.782 1.00 0.00 H new ATOM 829 N ASP A 56 11.725 -1.571 8.449 1.00 0.00 N ATOM 830 CA ASP A 56 12.692 -0.493 8.622 1.00 0.00 C ATOM 831 C ASP A 56 13.637 -0.415 7.427 1.00 0.00 C ATOM 832 O ASP A 56 14.855 -0.355 7.590 1.00 0.00 O ATOM 833 CB ASP A 56 13.493 -0.698 9.908 1.00 0.00 C ATOM 834 CG ASP A 56 13.976 0.610 10.504 1.00 0.00 C ATOM 835 OD1 ASP A 56 13.124 1.462 10.831 1.00 0.00 O ATOM 836 OD2 ASP A 56 15.205 0.780 10.643 1.00 0.00 O ATOM 0 H ASP A 56 10.758 -1.302 8.629 1.00 0.00 H new ATOM 0 HA ASP A 56 12.143 0.446 8.691 1.00 0.00 H new ATOM 0 HB2 ASP A 56 12.875 -1.220 10.638 1.00 0.00 H new ATOM 0 HB3 ASP A 56 14.351 -1.338 9.700 1.00 0.00 H new ATOM 841 N GLN A 57 13.066 -0.417 6.226 1.00 0.00 N ATOM 842 CA GLN A 57 13.859 -0.348 5.004 1.00 0.00 C ATOM 843 C GLN A 57 13.786 1.045 4.386 1.00 0.00 C ATOM 844 O GLN A 57 12.850 1.808 4.624 1.00 0.00 O ATOM 845 CB GLN A 57 13.373 -1.392 3.997 1.00 0.00 C ATOM 846 CG GLN A 57 13.868 -2.798 4.292 1.00 0.00 C ATOM 847 CD GLN A 57 14.055 -3.627 3.037 1.00 0.00 C ATOM 848 OE1 GLN A 57 14.930 -4.491 2.974 1.00 0.00 O ATOM 849 NE2 GLN A 57 13.232 -3.367 2.028 1.00 0.00 N ATOM 0 H GLN A 57 12.059 -0.466 6.073 1.00 0.00 H new ATOM 0 HA GLN A 57 14.897 -0.557 5.261 1.00 0.00 H new ATOM 0 HB2 GLN A 57 12.283 -1.394 3.986 1.00 0.00 H new ATOM 0 HB3 GLN A 57 13.701 -1.102 2.999 1.00 0.00 H new ATOM 0 HG2 GLN A 57 14.815 -2.740 4.829 1.00 0.00 H new ATOM 0 HG3 GLN A 57 13.158 -3.298 4.951 1.00 0.00 H new ATOM 0 HE21 GLN A 57 12.521 -2.642 2.124 1.00 0.00 H new ATOM 0 HE22 GLN A 57 13.311 -3.892 1.157 1.00 0.00 H new ATOM 858 N PRO A 58 14.798 1.385 3.574 1.00 0.00 N ATOM 859 CA PRO A 58 14.872 2.688 2.905 1.00 0.00 C ATOM 860 C PRO A 58 13.816 2.840 1.816 1.00 0.00 C ATOM 861 O PRO A 58 14.038 2.464 0.664 1.00 0.00 O ATOM 862 CB PRO A 58 16.276 2.694 2.295 1.00 0.00 C ATOM 863 CG PRO A 58 16.616 1.255 2.114 1.00 0.00 C ATOM 864 CD PRO A 58 15.948 0.526 3.246 1.00 0.00 C ATOM 0 HA PRO A 58 14.689 3.512 3.595 1.00 0.00 H new ATOM 0 HB2 PRO A 58 16.292 3.227 1.345 1.00 0.00 H new ATOM 0 HB3 PRO A 58 16.991 3.190 2.951 1.00 0.00 H new ATOM 0 HG2 PRO A 58 16.261 0.888 1.151 1.00 0.00 H new ATOM 0 HG3 PRO A 58 17.695 1.103 2.135 1.00 0.00 H new ATOM 0 HD2 PRO A 58 15.631 -0.474 2.949 1.00 0.00 H new ATOM 0 HD3 PRO A 58 16.617 0.408 4.098 1.00 0.00 H new ATOM 872 N THR A 59 12.666 3.395 2.185 1.00 0.00 N ATOM 873 CA THR A 59 11.576 3.597 1.239 1.00 0.00 C ATOM 874 C THR A 59 11.914 4.693 0.236 1.00 0.00 C ATOM 875 O THR A 59 11.472 4.656 -0.911 1.00 0.00 O ATOM 876 CB THR A 59 10.266 3.964 1.962 1.00 0.00 C ATOM 877 OG1 THR A 59 10.428 5.196 2.674 1.00 0.00 O ATOM 878 CG2 THR A 59 9.854 2.864 2.929 1.00 0.00 C ATOM 0 H THR A 59 12.465 3.713 3.133 1.00 0.00 H new ATOM 0 HA THR A 59 11.438 2.654 0.709 1.00 0.00 H new ATOM 0 HB THR A 59 9.483 4.078 1.212 1.00 0.00 H new ATOM 0 HG1 THR A 59 9.591 5.423 3.130 1.00 0.00 H new ATOM 0 HG21 THR A 59 8.927 3.146 3.427 1.00 0.00 H new ATOM 0 HG22 THR A 59 9.703 1.935 2.380 1.00 0.00 H new ATOM 0 HG23 THR A 59 10.637 2.722 3.674 1.00 0.00 H new ATOM 886 N GLY A 60 12.703 5.669 0.676 1.00 0.00 N ATOM 887 CA GLY A 60 13.088 6.762 -0.197 1.00 0.00 C ATOM 888 C GLY A 60 11.901 7.591 -0.646 1.00 0.00 C ATOM 889 O GLY A 60 11.837 8.025 -1.795 1.00 0.00 O ATOM 0 H GLY A 60 13.082 5.722 1.621 1.00 0.00 H new ATOM 0 HA2 GLY A 60 13.800 7.404 0.322 1.00 0.00 H new ATOM 0 HA3 GLY A 60 13.599 6.361 -1.072 1.00 0.00 H new ATOM 893 N GLY A 61 10.957 7.811 0.264 1.00 0.00 N ATOM 894 CA GLY A 61 9.778 8.592 -0.064 1.00 0.00 C ATOM 895 C GLY A 61 8.953 7.960 -1.168 1.00 0.00 C ATOM 896 O GLY A 61 8.425 8.658 -2.034 1.00 0.00 O ATOM 0 H GLY A 61 10.987 7.463 1.222 1.00 0.00 H new ATOM 0 HA2 GLY A 61 9.161 8.705 0.827 1.00 0.00 H new ATOM 0 HA3 GLY A 61 10.082 9.593 -0.370 1.00 0.00 H new ATOM 900 N ILE A 62 8.843 6.636 -1.138 1.00 0.00 N ATOM 901 CA ILE A 62 8.077 5.911 -2.144 1.00 0.00 C ATOM 902 C ILE A 62 6.832 5.276 -1.534 1.00 0.00 C ATOM 903 O ILE A 62 6.905 4.602 -0.506 1.00 0.00 O ATOM 904 CB ILE A 62 8.924 4.813 -2.813 1.00 0.00 C ATOM 905 CG1 ILE A 62 10.154 5.426 -3.485 1.00 0.00 C ATOM 906 CG2 ILE A 62 8.089 4.043 -3.825 1.00 0.00 C ATOM 907 CD1 ILE A 62 11.212 4.409 -3.852 1.00 0.00 C ATOM 0 H ILE A 62 9.274 6.044 -0.428 1.00 0.00 H new ATOM 0 HA ILE A 62 7.779 6.639 -2.899 1.00 0.00 H new ATOM 0 HB ILE A 62 9.262 4.117 -2.045 1.00 0.00 H new ATOM 0 HG12 ILE A 62 9.841 5.954 -4.386 1.00 0.00 H new ATOM 0 HG13 ILE A 62 10.591 6.168 -2.817 1.00 0.00 H new ATOM 0 HG21 ILE A 62 8.702 3.270 -4.290 1.00 0.00 H new ATOM 0 HG22 ILE A 62 7.242 3.579 -3.320 1.00 0.00 H new ATOM 0 HG23 ILE A 62 7.725 4.727 -4.592 1.00 0.00 H new ATOM 0 HD11 ILE A 62 12.054 4.915 -4.324 1.00 0.00 H new ATOM 0 HD12 ILE A 62 11.553 3.898 -2.952 1.00 0.00 H new ATOM 0 HD13 ILE A 62 10.791 3.680 -4.545 1.00 0.00 H new ATOM 919 N PHE A 63 5.689 5.493 -2.176 1.00 0.00 N ATOM 920 CA PHE A 63 4.426 4.941 -1.698 1.00 0.00 C ATOM 921 C PHE A 63 3.454 4.727 -2.855 1.00 0.00 C ATOM 922 O PHE A 63 2.947 5.684 -3.438 1.00 0.00 O ATOM 923 CB PHE A 63 3.801 5.871 -0.656 1.00 0.00 C ATOM 924 CG PHE A 63 4.690 6.130 0.526 1.00 0.00 C ATOM 925 CD1 PHE A 63 4.787 5.205 1.553 1.00 0.00 C ATOM 926 CD2 PHE A 63 5.429 7.299 0.610 1.00 0.00 C ATOM 927 CE1 PHE A 63 5.604 5.442 2.642 1.00 0.00 C ATOM 928 CE2 PHE A 63 6.248 7.541 1.697 1.00 0.00 C ATOM 929 CZ PHE A 63 6.336 6.611 2.714 1.00 0.00 C ATOM 0 H PHE A 63 5.611 6.047 -3.029 1.00 0.00 H new ATOM 0 HA PHE A 63 4.631 3.975 -1.236 1.00 0.00 H new ATOM 0 HB2 PHE A 63 3.554 6.821 -1.130 1.00 0.00 H new ATOM 0 HB3 PHE A 63 2.864 5.436 -0.308 1.00 0.00 H new ATOM 0 HD1 PHE A 63 4.218 4.289 1.502 1.00 0.00 H new ATOM 0 HD2 PHE A 63 5.364 8.029 -0.183 1.00 0.00 H new ATOM 0 HE1 PHE A 63 5.670 4.713 3.436 1.00 0.00 H new ATOM 0 HE2 PHE A 63 6.818 8.456 1.751 1.00 0.00 H new ATOM 0 HZ PHE A 63 6.976 6.797 3.564 1.00 0.00 H new ATOM 939 N ASN A 64 3.199 3.464 -3.180 1.00 0.00 N ATOM 940 CA ASN A 64 2.288 3.123 -4.267 1.00 0.00 C ATOM 941 C ASN A 64 0.887 2.840 -3.734 1.00 0.00 C ATOM 942 O ASN A 64 0.708 2.308 -2.638 1.00 0.00 O ATOM 943 CB ASN A 64 2.809 1.907 -5.034 1.00 0.00 C ATOM 944 CG ASN A 64 4.321 1.904 -5.156 1.00 0.00 C ATOM 945 OD1 ASN A 64 4.989 0.969 -4.712 1.00 0.00 O ATOM 946 ND2 ASN A 64 4.868 2.953 -5.758 1.00 0.00 N ATOM 0 H ASN A 64 3.610 2.660 -2.706 1.00 0.00 H new ATOM 0 HA ASN A 64 2.235 3.976 -4.944 1.00 0.00 H new ATOM 0 HB2 ASN A 64 2.486 0.997 -4.529 1.00 0.00 H new ATOM 0 HB3 ASN A 64 2.367 1.893 -6.030 1.00 0.00 H new ATOM 0 HD21 ASN A 64 5.881 3.007 -5.868 1.00 0.00 H new ATOM 0 HD22 ASN A 64 4.276 3.705 -6.111 1.00 0.00 H new ATOM 953 N PRO A 65 -0.132 3.204 -4.527 1.00 0.00 N ATOM 954 CA PRO A 65 -1.536 2.998 -4.156 1.00 0.00 C ATOM 955 C PRO A 65 -1.927 1.524 -4.164 1.00 0.00 C ATOM 956 O PRO A 65 -1.773 0.836 -5.173 1.00 0.00 O ATOM 957 CB PRO A 65 -2.304 3.760 -5.239 1.00 0.00 C ATOM 958 CG PRO A 65 -1.385 3.782 -6.411 1.00 0.00 C ATOM 959 CD PRO A 65 0.007 3.843 -5.846 1.00 0.00 C ATOM 0 HA PRO A 65 -1.745 3.342 -3.143 1.00 0.00 H new ATOM 0 HB2 PRO A 65 -3.243 3.263 -5.482 1.00 0.00 H new ATOM 0 HB3 PRO A 65 -2.553 4.770 -4.912 1.00 0.00 H new ATOM 0 HG2 PRO A 65 -1.517 2.893 -7.027 1.00 0.00 H new ATOM 0 HG3 PRO A 65 -1.586 4.644 -7.048 1.00 0.00 H new ATOM 0 HD2 PRO A 65 0.720 3.312 -6.477 1.00 0.00 H new ATOM 0 HD3 PRO A 65 0.361 4.870 -5.760 1.00 0.00 H new ATOM 967 N ALA A 66 -2.434 1.045 -3.032 1.00 0.00 N ATOM 968 CA ALA A 66 -2.849 -0.347 -2.910 1.00 0.00 C ATOM 969 C ALA A 66 -4.369 -0.469 -2.929 1.00 0.00 C ATOM 970 O ALA A 66 -4.948 -1.256 -2.180 1.00 0.00 O ATOM 971 CB ALA A 66 -2.284 -0.956 -1.636 1.00 0.00 C ATOM 0 H ALA A 66 -2.567 1.601 -2.187 1.00 0.00 H new ATOM 0 HA ALA A 66 -2.456 -0.895 -3.766 1.00 0.00 H new ATOM 0 HB1 ALA A 66 -2.602 -1.996 -1.558 1.00 0.00 H new ATOM 0 HB2 ALA A 66 -1.195 -0.910 -1.663 1.00 0.00 H new ATOM 0 HB3 ALA A 66 -2.649 -0.399 -0.773 1.00 0.00 H new ATOM 977 N LYS A 67 -5.011 0.314 -3.789 1.00 0.00 N ATOM 978 CA LYS A 67 -6.464 0.293 -3.906 1.00 0.00 C ATOM 979 C LYS A 67 -6.976 -1.133 -4.083 1.00 0.00 C ATOM 980 O LYS A 67 -7.999 -1.509 -3.512 1.00 0.00 O ATOM 981 CB LYS A 67 -6.913 1.157 -5.087 1.00 0.00 C ATOM 982 CG LYS A 67 -6.291 0.749 -6.411 1.00 0.00 C ATOM 983 CD LYS A 67 -6.487 1.819 -7.472 1.00 0.00 C ATOM 984 CE LYS A 67 -5.389 1.767 -8.524 1.00 0.00 C ATOM 985 NZ LYS A 67 -5.700 0.789 -9.603 1.00 0.00 N ATOM 0 H LYS A 67 -4.547 0.972 -4.416 1.00 0.00 H new ATOM 0 HA LYS A 67 -6.883 0.699 -2.985 1.00 0.00 H new ATOM 0 HB2 LYS A 67 -7.998 1.104 -5.173 1.00 0.00 H new ATOM 0 HB3 LYS A 67 -6.660 2.197 -4.882 1.00 0.00 H new ATOM 0 HG2 LYS A 67 -5.226 0.564 -6.272 1.00 0.00 H new ATOM 0 HG3 LYS A 67 -6.736 -0.187 -6.750 1.00 0.00 H new ATOM 0 HD2 LYS A 67 -7.457 1.686 -7.950 1.00 0.00 H new ATOM 0 HD3 LYS A 67 -6.496 2.802 -7.002 1.00 0.00 H new ATOM 0 HE2 LYS A 67 -5.256 2.757 -8.959 1.00 0.00 H new ATOM 0 HE3 LYS A 67 -4.445 1.497 -8.051 1.00 0.00 H new ATOM 0 HZ1 LYS A 67 -4.912 0.759 -10.282 1.00 0.00 H new ATOM 0 HZ2 LYS A 67 -5.836 -0.155 -9.188 1.00 0.00 H new ATOM 0 HZ3 LYS A 67 -6.569 1.079 -10.094 1.00 0.00 H new ATOM 999 N GLU A 68 -6.256 -1.921 -4.875 1.00 0.00 N ATOM 1000 CA GLU A 68 -6.638 -3.306 -5.125 1.00 0.00 C ATOM 1001 C GLU A 68 -6.676 -4.103 -3.824 1.00 0.00 C ATOM 1002 O GLU A 68 -7.704 -4.679 -3.465 1.00 0.00 O ATOM 1003 CB GLU A 68 -5.662 -3.958 -6.107 1.00 0.00 C ATOM 1004 CG GLU A 68 -6.044 -3.762 -7.564 1.00 0.00 C ATOM 1005 CD GLU A 68 -5.552 -2.441 -8.123 1.00 0.00 C ATOM 1006 OE1 GLU A 68 -4.425 -2.033 -7.774 1.00 0.00 O ATOM 1007 OE2 GLU A 68 -6.294 -1.816 -8.909 1.00 0.00 O ATOM 0 H GLU A 68 -5.406 -1.624 -5.354 1.00 0.00 H new ATOM 0 HA GLU A 68 -7.637 -3.308 -5.561 1.00 0.00 H new ATOM 0 HB2 GLU A 68 -4.666 -3.547 -5.943 1.00 0.00 H new ATOM 0 HB3 GLU A 68 -5.606 -5.026 -5.895 1.00 0.00 H new ATOM 0 HG2 GLU A 68 -5.633 -4.579 -8.157 1.00 0.00 H new ATOM 0 HG3 GLU A 68 -7.128 -3.812 -7.661 1.00 0.00 H new ATOM 1014 N LEU A 69 -5.549 -4.132 -3.121 1.00 0.00 N ATOM 1015 CA LEU A 69 -5.452 -4.858 -1.860 1.00 0.00 C ATOM 1016 C LEU A 69 -6.730 -4.701 -1.041 1.00 0.00 C ATOM 1017 O LEU A 69 -7.261 -5.675 -0.509 1.00 0.00 O ATOM 1018 CB LEU A 69 -4.251 -4.361 -1.054 1.00 0.00 C ATOM 1019 CG LEU A 69 -4.264 -4.689 0.440 1.00 0.00 C ATOM 1020 CD1 LEU A 69 -3.953 -6.160 0.666 1.00 0.00 C ATOM 1021 CD2 LEU A 69 -3.270 -3.811 1.187 1.00 0.00 C ATOM 0 H LEU A 69 -4.689 -3.661 -3.403 1.00 0.00 H new ATOM 0 HA LEU A 69 -5.316 -5.915 -2.087 1.00 0.00 H new ATOM 0 HB2 LEU A 69 -3.346 -4.783 -1.491 1.00 0.00 H new ATOM 0 HB3 LEU A 69 -4.185 -3.279 -1.168 1.00 0.00 H new ATOM 0 HG LEU A 69 -5.262 -4.486 0.829 1.00 0.00 H new ATOM 0 HD11 LEU A 69 -3.967 -6.375 1.735 1.00 0.00 H new ATOM 0 HD12 LEU A 69 -4.702 -6.772 0.163 1.00 0.00 H new ATOM 0 HD13 LEU A 69 -2.967 -6.390 0.262 1.00 0.00 H new ATOM 0 HD21 LEU A 69 -3.293 -4.058 2.248 1.00 0.00 H new ATOM 0 HD22 LEU A 69 -2.267 -3.983 0.796 1.00 0.00 H new ATOM 0 HD23 LEU A 69 -3.538 -2.763 1.052 1.00 0.00 H new ATOM 1033 N MET A 70 -7.218 -3.468 -0.947 1.00 0.00 N ATOM 1034 CA MET A 70 -8.435 -3.184 -0.196 1.00 0.00 C ATOM 1035 C MET A 70 -9.642 -3.859 -0.841 1.00 0.00 C ATOM 1036 O MET A 70 -10.394 -4.572 -0.178 1.00 0.00 O ATOM 1037 CB MET A 70 -8.666 -1.674 -0.110 1.00 0.00 C ATOM 1038 CG MET A 70 -7.674 -0.958 0.792 1.00 0.00 C ATOM 1039 SD MET A 70 -7.667 -1.612 2.473 1.00 0.00 S ATOM 1040 CE MET A 70 -6.108 -2.493 2.487 1.00 0.00 C ATOM 0 H MET A 70 -6.790 -2.651 -1.381 1.00 0.00 H new ATOM 0 HA MET A 70 -8.313 -3.583 0.811 1.00 0.00 H new ATOM 0 HB2 MET A 70 -8.607 -1.248 -1.112 1.00 0.00 H new ATOM 0 HB3 MET A 70 -9.676 -1.489 0.256 1.00 0.00 H new ATOM 0 HG2 MET A 70 -6.674 -1.046 0.368 1.00 0.00 H new ATOM 0 HG3 MET A 70 -7.916 0.104 0.821 1.00 0.00 H new ATOM 0 HE1 MET A 70 -6.293 -3.561 2.371 1.00 0.00 H new ATOM 0 HE2 MET A 70 -5.484 -2.141 1.665 1.00 0.00 H new ATOM 0 HE3 MET A 70 -5.597 -2.314 3.433 1.00 0.00 H new