USER MOD reduce.3.24.130724 H: found=0, std=0, add=352, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 351 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 18 HIS :FLIP no HD1:sc= -45.5! C(o=-58!,f=-49!) USER MOD Set 1.2: A 37 CYS SG : rot 180:sc= -3.68! USER MOD Single : A 14 THR OG1 : rot 180:sc= -0.143 USER MOD Single : A 17 ASN : amide:sc= 0 X(o=0,f=-0.015) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 MET CE :methyl -143:sc=-0.00429 (180deg=-0.869) USER MOD Single : A 50 SER OG : rot 180:sc= 0 USER MOD Single : A 54 THR OG1 : rot 180:sc= -0.0106 USER MOD Single : A 56 SER OG : rot 180:sc= 0 USER MOD Single : A 57 ASN : amide:sc= -0.12 X(o=-0.12,f=-0.61) USER MOD Single : A 59 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 144 N ARG A 12 -5.248 -2.840 -3.109 1.00 0.00 N ATOM 145 CA ARG A 12 -5.854 -4.009 -2.482 1.00 0.00 C ATOM 146 C ARG A 12 -5.858 -3.859 -0.964 1.00 0.00 C ATOM 147 O ARG A 12 -5.376 -2.859 -0.430 1.00 0.00 O ATOM 148 CB ARG A 12 -5.108 -5.284 -2.883 1.00 0.00 C ATOM 149 CG ARG A 12 -6.029 -6.437 -3.252 1.00 0.00 C ATOM 150 CD ARG A 12 -6.645 -6.239 -4.628 1.00 0.00 C ATOM 151 NE ARG A 12 -7.798 -5.343 -4.589 1.00 0.00 N ATOM 152 CZ ARG A 12 -8.953 -5.645 -4.001 1.00 0.00 C ATOM 153 NH1 ARG A 12 -9.110 -6.816 -3.395 1.00 0.00 N ATOM 154 NH2 ARG A 12 -9.954 -4.776 -4.018 1.00 0.00 N ATOM 0 HA ARG A 12 -6.884 -4.086 -2.829 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -4.458 -5.064 -3.730 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -4.465 -5.593 -2.059 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -5.469 -7.372 -3.234 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -6.820 -6.525 -2.507 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -5.894 -5.834 -5.306 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -6.950 -7.205 -5.031 1.00 0.00 H new ATOM 0 HE ARG A 12 -7.713 -4.432 -5.039 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -8.343 -7.489 -3.379 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -9.997 -7.043 -2.946 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -9.839 -3.875 -4.482 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -10.839 -5.008 -3.567 1.00 0.00 H new ATOM 168 N VAL A 13 -6.408 -4.851 -0.271 1.00 0.00 N ATOM 169 CA VAL A 13 -6.473 -4.812 1.185 1.00 0.00 C ATOM 170 C VAL A 13 -5.957 -6.108 1.816 1.00 0.00 C ATOM 171 O VAL A 13 -5.984 -6.261 3.037 1.00 0.00 O ATOM 172 CB VAL A 13 -7.913 -4.555 1.672 1.00 0.00 C ATOM 173 CG1 VAL A 13 -7.916 -4.111 3.127 1.00 0.00 C ATOM 174 CG2 VAL A 13 -8.601 -3.522 0.790 1.00 0.00 C ATOM 0 H VAL A 13 -6.813 -5.687 -0.692 1.00 0.00 H new ATOM 0 HA VAL A 13 -5.830 -3.990 1.500 1.00 0.00 H new ATOM 0 HB VAL A 13 -8.471 -5.489 1.601 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -8.942 -3.935 3.452 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -7.468 -4.889 3.746 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -7.340 -3.191 3.228 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -9.616 -3.354 1.150 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -8.044 -2.585 0.825 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -8.636 -3.886 -0.237 1.00 0.00 H new ATOM 184 N THR A 14 -5.483 -7.032 0.985 1.00 0.00 N ATOM 185 CA THR A 14 -4.956 -8.305 1.472 1.00 0.00 C ATOM 186 C THR A 14 -4.275 -9.068 0.342 1.00 0.00 C ATOM 187 O THR A 14 -4.320 -8.643 -0.813 1.00 0.00 O ATOM 188 CB THR A 14 -6.070 -9.149 2.091 1.00 0.00 C ATOM 189 OG1 THR A 14 -7.346 -8.674 1.693 1.00 0.00 O ATOM 190 CG2 THR A 14 -6.023 -9.159 3.603 1.00 0.00 C ATOM 0 H THR A 14 -5.453 -6.924 -0.029 1.00 0.00 H new ATOM 0 HA THR A 14 -4.215 -8.096 2.244 1.00 0.00 H new ATOM 0 HB THR A 14 -5.909 -10.164 1.729 1.00 0.00 H new ATOM 0 HG1 THR A 14 -8.043 -9.230 2.100 1.00 0.00 H new ATOM 0 HG21 THR A 14 -6.837 -9.773 3.988 1.00 0.00 H new ATOM 0 HG22 THR A 14 -5.069 -9.570 3.935 1.00 0.00 H new ATOM 0 HG23 THR A 14 -6.129 -8.141 3.977 1.00 0.00 H new ATOM 198 N CYS A 15 -3.620 -10.181 0.671 1.00 0.00 N ATOM 199 CA CYS A 15 -2.918 -10.948 -0.346 1.00 0.00 C ATOM 200 C CYS A 15 -3.854 -11.778 -1.214 1.00 0.00 C ATOM 201 O CYS A 15 -4.649 -12.575 -0.713 1.00 0.00 O ATOM 202 CB CYS A 15 -1.830 -11.824 0.260 1.00 0.00 C ATOM 203 SG CYS A 15 -0.266 -11.687 -0.654 1.00 0.00 S ATOM 0 H CYS A 15 -3.563 -10.562 1.615 1.00 0.00 H new ATOM 0 HA CYS A 15 -2.444 -10.214 -0.998 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.670 -11.538 1.299 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -2.159 -12.863 0.263 1.00 0.00 H new ATOM 208 N PRO A 16 -3.747 -11.612 -2.552 1.00 0.00 N ATOM 209 CA PRO A 16 -4.563 -12.359 -3.511 1.00 0.00 C ATOM 210 C PRO A 16 -4.260 -13.847 -3.446 1.00 0.00 C ATOM 211 O PRO A 16 -5.036 -14.673 -3.923 1.00 0.00 O ATOM 212 CB PRO A 16 -4.154 -11.786 -4.871 1.00 0.00 C ATOM 213 CG PRO A 16 -2.804 -11.198 -4.647 1.00 0.00 C ATOM 214 CD PRO A 16 -2.804 -10.703 -3.228 1.00 0.00 C ATOM 0 HA PRO A 16 -5.630 -12.260 -3.313 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -4.125 -12.563 -5.635 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -4.863 -11.031 -5.211 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -2.023 -11.942 -4.802 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -2.611 -10.384 -5.345 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -1.809 -10.753 -2.785 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -3.130 -9.665 -3.164 1.00 0.00 H new ATOM 222 N ASN A 17 -3.136 -14.183 -2.815 1.00 0.00 N ATOM 223 CA ASN A 17 -2.735 -15.566 -2.641 1.00 0.00 C ATOM 224 C ASN A 17 -2.927 -15.957 -1.180 1.00 0.00 C ATOM 225 O ASN A 17 -3.096 -17.129 -0.849 1.00 0.00 O ATOM 226 CB ASN A 17 -1.275 -15.759 -3.053 1.00 0.00 C ATOM 227 CG ASN A 17 -1.084 -16.969 -3.946 1.00 0.00 C ATOM 228 OD1 ASN A 17 -1.592 -17.017 -5.066 1.00 0.00 O ATOM 229 ND2 ASN A 17 -0.349 -17.959 -3.450 1.00 0.00 N ATOM 0 H ASN A 17 -2.487 -13.506 -2.415 1.00 0.00 H new ATOM 0 HA ASN A 17 -3.351 -16.203 -3.276 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -0.926 -14.867 -3.574 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -0.659 -15.868 -2.160 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -0.187 -18.801 -4.003 1.00 0.00 H new ATOM 0 HD22 ASN A 17 0.053 -17.877 -2.516 1.00 0.00 H new ATOM 236 N HIS A 18 -3.029 -14.963 -0.313 1.00 0.00 N ATOM 237 CA HIS A 18 -3.308 -15.216 1.079 1.00 0.00 C ATOM 238 C HIS A 18 -4.145 -14.089 1.638 1.00 0.00 C ATOM 239 O HIS A 18 -3.634 -13.128 2.218 1.00 0.00 O ATOM 240 CB HIS A 18 -2.076 -15.419 1.942 1.00 0.00 C ATOM 241 CG HIS A 18 -0.808 -14.909 1.414 1.00 0.00 C ATOM 242 ND1 HIS A 18 0.150 -14.291 2.104 1.00 0.00 N flip ATOM 243 CD2 HIS A 18 -0.501 -14.869 0.095 1.00 0.00 C flip ATOM 244 CE1 HIS A 18 1.060 -13.837 1.213 1.00 0.00 C flip ATOM 245 NE2 HIS A 18 0.638 -14.205 0.014 1.00 0.00 N flip ATOM 0 H HIS A 18 -2.922 -13.978 -0.554 1.00 0.00 H new ATOM 0 HA HIS A 18 -3.850 -16.161 1.111 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -2.256 -14.947 2.908 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -1.962 -16.487 2.126 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -1.069 -15.292 -0.720 1.00 0.00 H new ATOM 0 HE1 HIS A 18 1.958 -13.281 1.437 1.00 0.00 H new ATOM 0 HE2 HIS A 18 1.128 -14.003 -0.858 1.00 0.00 H new ATOM 253 N PRO A 19 -5.463 -14.221 1.480 1.00 0.00 N ATOM 254 CA PRO A 19 -6.419 -13.242 1.974 1.00 0.00 C ATOM 255 C PRO A 19 -6.240 -13.006 3.468 1.00 0.00 C ATOM 256 O PRO A 19 -6.722 -12.016 4.014 1.00 0.00 O ATOM 257 CB PRO A 19 -7.787 -13.873 1.675 1.00 0.00 C ATOM 258 CG PRO A 19 -7.513 -15.299 1.309 1.00 0.00 C ATOM 259 CD PRO A 19 -6.110 -15.357 0.816 1.00 0.00 C ATOM 0 HA PRO A 19 -6.297 -12.266 1.505 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -8.443 -13.812 2.544 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -8.288 -13.350 0.860 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -7.646 -15.952 2.172 1.00 0.00 H new ATOM 0 HG3 PRO A 19 -8.207 -15.641 0.541 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -5.632 -16.300 1.079 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -6.062 -15.267 -0.269 1.00 0.00 H new ATOM 267 N ASP A 20 -5.528 -13.923 4.120 1.00 0.00 N ATOM 268 CA ASP A 20 -5.267 -13.814 5.541 1.00 0.00 C ATOM 269 C ASP A 20 -4.045 -12.931 5.796 1.00 0.00 C ATOM 270 O ASP A 20 -4.096 -12.008 6.609 1.00 0.00 O ATOM 271 CB ASP A 20 -5.047 -15.198 6.156 1.00 0.00 C ATOM 272 CG ASP A 20 -6.283 -15.721 6.860 1.00 0.00 C ATOM 273 OD1 ASP A 20 -6.663 -15.143 7.900 1.00 0.00 O ATOM 274 OD2 ASP A 20 -6.869 -16.711 6.374 1.00 0.00 O ATOM 0 H ASP A 20 -5.124 -14.749 3.679 1.00 0.00 H new ATOM 0 HA ASP A 20 -6.137 -13.355 6.011 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -4.755 -15.898 5.373 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -4.221 -15.150 6.866 1.00 0.00 H new ATOM 279 N ALA A 21 -2.941 -13.231 5.109 1.00 0.00 N ATOM 280 CA ALA A 21 -1.706 -12.466 5.289 1.00 0.00 C ATOM 281 C ALA A 21 -1.809 -11.077 4.684 1.00 0.00 C ATOM 282 O ALA A 21 -1.778 -10.908 3.461 1.00 0.00 O ATOM 283 CB ALA A 21 -0.510 -13.199 4.713 1.00 0.00 C ATOM 0 H ALA A 21 -2.876 -13.990 4.430 1.00 0.00 H new ATOM 0 HA ALA A 21 -1.560 -12.357 6.364 1.00 0.00 H new ATOM 0 HB1 ALA A 21 0.390 -12.602 4.864 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -0.396 -14.160 5.214 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -0.662 -13.362 3.646 1.00 0.00 H new ATOM 289 N ILE A 22 -1.959 -10.105 5.577 1.00 0.00 N ATOM 290 CA ILE A 22 -2.094 -8.702 5.202 1.00 0.00 C ATOM 291 C ILE A 22 -0.752 -8.082 4.794 1.00 0.00 C ATOM 292 O ILE A 22 0.047 -7.692 5.647 1.00 0.00 O ATOM 293 CB ILE A 22 -2.698 -7.859 6.347 1.00 0.00 C ATOM 294 CG1 ILE A 22 -3.716 -8.673 7.151 1.00 0.00 C ATOM 295 CG2 ILE A 22 -3.345 -6.599 5.792 1.00 0.00 C ATOM 296 CD1 ILE A 22 -4.811 -9.285 6.306 1.00 0.00 C ATOM 0 H ILE A 22 -1.990 -10.268 6.583 1.00 0.00 H new ATOM 0 HA ILE A 22 -2.768 -8.688 4.346 1.00 0.00 H new ATOM 0 HB ILE A 22 -1.890 -7.571 7.019 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -3.193 -9.468 7.683 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -4.169 -8.029 7.905 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -3.766 -6.015 6.611 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -2.595 -6.004 5.271 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -4.138 -6.873 5.097 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -5.493 -9.846 6.945 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -5.360 -8.495 5.794 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -4.370 -9.956 5.569 1.00 0.00 H new ATOM 308 N LEU A 23 -0.525 -7.989 3.485 1.00 0.00 N ATOM 309 CA LEU A 23 0.703 -7.407 2.931 1.00 0.00 C ATOM 310 C LEU A 23 1.205 -6.230 3.760 1.00 0.00 C ATOM 311 O LEU A 23 0.426 -5.397 4.204 1.00 0.00 O ATOM 312 CB LEU A 23 0.433 -6.899 1.520 1.00 0.00 C ATOM 313 CG LEU A 23 0.577 -7.929 0.407 1.00 0.00 C ATOM 314 CD1 LEU A 23 -0.779 -8.519 0.059 1.00 0.00 C ATOM 315 CD2 LEU A 23 1.222 -7.285 -0.803 1.00 0.00 C ATOM 0 H LEU A 23 -1.184 -8.313 2.777 1.00 0.00 H new ATOM 0 HA LEU A 23 1.460 -8.191 2.936 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -0.579 -6.495 1.487 1.00 0.00 H new ATOM 0 HB3 LEU A 23 1.113 -6.072 1.315 1.00 0.00 H new ATOM 0 HG LEU A 23 1.218 -8.743 0.746 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -0.662 -9.254 -0.738 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -1.202 -9.003 0.939 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -1.447 -7.725 -0.275 1.00 0.00 H new ATOM 0 HD21 LEU A 23 1.324 -8.024 -1.598 1.00 0.00 H new ATOM 0 HD22 LEU A 23 0.600 -6.461 -1.152 1.00 0.00 H new ATOM 0 HD23 LEU A 23 2.207 -6.906 -0.532 1.00 0.00 H new ATOM 327 N VAL A 24 2.501 -6.120 3.953 1.00 0.00 N ATOM 328 CA VAL A 24 3.018 -4.999 4.706 1.00 0.00 C ATOM 329 C VAL A 24 3.531 -3.935 3.790 1.00 0.00 C ATOM 330 O VAL A 24 4.167 -4.213 2.775 1.00 0.00 O ATOM 331 CB VAL A 24 4.119 -5.400 5.672 1.00 0.00 C ATOM 332 CG1 VAL A 24 4.379 -4.283 6.670 1.00 0.00 C ATOM 333 CG2 VAL A 24 3.713 -6.682 6.366 1.00 0.00 C ATOM 0 H VAL A 24 3.202 -6.776 3.608 1.00 0.00 H new ATOM 0 HA VAL A 24 2.183 -4.614 5.291 1.00 0.00 H new ATOM 0 HB VAL A 24 5.049 -5.572 5.130 1.00 0.00 H new ATOM 0 HG11 VAL A 24 5.171 -4.585 7.356 1.00 0.00 H new ATOM 0 HG12 VAL A 24 4.685 -3.383 6.137 1.00 0.00 H new ATOM 0 HG13 VAL A 24 3.469 -4.080 7.234 1.00 0.00 H new ATOM 0 HG21 VAL A 24 4.495 -6.982 7.063 1.00 0.00 H new ATOM 0 HG22 VAL A 24 2.783 -6.522 6.911 1.00 0.00 H new ATOM 0 HG23 VAL A 24 3.568 -7.467 5.624 1.00 0.00 H new ATOM 343 N GLU A 25 3.268 -2.718 4.180 1.00 0.00 N ATOM 344 CA GLU A 25 3.709 -1.584 3.418 1.00 0.00 C ATOM 345 C GLU A 25 5.160 -1.342 3.685 1.00 0.00 C ATOM 346 O GLU A 25 5.510 -0.573 4.561 1.00 0.00 O ATOM 347 CB GLU A 25 2.889 -0.344 3.781 1.00 0.00 C ATOM 348 CG GLU A 25 2.811 0.685 2.665 1.00 0.00 C ATOM 349 CD GLU A 25 3.546 1.967 3.004 1.00 0.00 C ATOM 350 OE1 GLU A 25 4.417 1.933 3.899 1.00 0.00 O ATOM 351 OE2 GLU A 25 3.253 3.005 2.374 1.00 0.00 O ATOM 0 H GLU A 25 2.747 -2.486 5.026 1.00 0.00 H new ATOM 0 HA GLU A 25 3.566 -1.788 2.357 1.00 0.00 H new ATOM 0 HB2 GLU A 25 1.879 -0.653 4.049 1.00 0.00 H new ATOM 0 HB3 GLU A 25 3.325 0.123 4.664 1.00 0.00 H new ATOM 0 HG2 GLU A 25 3.231 0.260 1.753 1.00 0.00 H new ATOM 0 HG3 GLU A 25 1.765 0.913 2.458 1.00 0.00 H new ATOM 358 N ASP A 26 6.013 -2.076 3.009 1.00 0.00 N ATOM 359 CA ASP A 26 7.416 -1.945 3.274 1.00 0.00 C ATOM 360 C ASP A 26 8.290 -2.626 2.216 1.00 0.00 C ATOM 361 O ASP A 26 8.150 -2.332 1.038 1.00 0.00 O ATOM 362 CB ASP A 26 7.645 -2.512 4.653 1.00 0.00 C ATOM 363 CG ASP A 26 7.212 -3.961 4.769 1.00 0.00 C ATOM 364 OD1 ASP A 26 6.656 -4.498 3.788 1.00 0.00 O ATOM 365 OD2 ASP A 26 7.430 -4.561 5.843 1.00 0.00 O ATOM 0 H ASP A 26 5.763 -2.754 2.289 1.00 0.00 H new ATOM 0 HA ASP A 26 7.711 -0.897 3.229 1.00 0.00 H new ATOM 0 HB2 ASP A 26 8.703 -2.432 4.903 1.00 0.00 H new ATOM 0 HB3 ASP A 26 7.099 -1.914 5.383 1.00 0.00 H new ATOM 370 N TYR A 27 9.174 -3.537 2.653 1.00 0.00 N ATOM 371 CA TYR A 27 10.088 -4.295 1.781 1.00 0.00 C ATOM 372 C TYR A 27 10.299 -3.661 0.411 1.00 0.00 C ATOM 373 O TYR A 27 9.353 -3.286 -0.277 1.00 0.00 O ATOM 374 CB TYR A 27 9.591 -5.730 1.618 1.00 0.00 C ATOM 375 CG TYR A 27 10.338 -6.731 2.473 1.00 0.00 C ATOM 376 CD1 TYR A 27 11.722 -6.672 2.600 1.00 0.00 C ATOM 377 CD2 TYR A 27 9.661 -7.737 3.154 1.00 0.00 C ATOM 378 CE1 TYR A 27 12.407 -7.583 3.380 1.00 0.00 C ATOM 379 CE2 TYR A 27 10.340 -8.651 3.938 1.00 0.00 C ATOM 380 CZ TYR A 27 11.712 -8.571 4.046 1.00 0.00 C ATOM 381 OH TYR A 27 12.392 -9.478 4.826 1.00 0.00 O ATOM 0 H TYR A 27 9.276 -3.772 3.640 1.00 0.00 H new ATOM 0 HA TYR A 27 11.058 -4.284 2.278 1.00 0.00 H new ATOM 0 HB2 TYR A 27 8.531 -5.769 1.870 1.00 0.00 H new ATOM 0 HB3 TYR A 27 9.681 -6.020 0.571 1.00 0.00 H new ATOM 0 HD1 TYR A 27 12.270 -5.901 2.080 1.00 0.00 H new ATOM 0 HD2 TYR A 27 8.587 -7.805 3.069 1.00 0.00 H new ATOM 0 HE1 TYR A 27 13.482 -7.522 3.468 1.00 0.00 H new ATOM 0 HE2 TYR A 27 9.798 -9.424 4.463 1.00 0.00 H new ATOM 0 HH TYR A 27 11.756 -10.107 5.227 1.00 0.00 H new ATOM 391 N ARG A 28 11.564 -3.562 0.016 1.00 0.00 N ATOM 392 CA ARG A 28 11.921 -2.984 -1.270 1.00 0.00 C ATOM 393 C ARG A 28 11.751 -1.473 -1.220 1.00 0.00 C ATOM 394 O ARG A 28 11.098 -0.881 -2.080 1.00 0.00 O ATOM 395 CB ARG A 28 11.062 -3.582 -2.392 1.00 0.00 C ATOM 396 CG ARG A 28 11.757 -3.609 -3.745 1.00 0.00 C ATOM 397 CD ARG A 28 12.599 -4.865 -3.914 1.00 0.00 C ATOM 398 NE ARG A 28 12.616 -5.329 -5.300 1.00 0.00 N ATOM 399 CZ ARG A 28 13.353 -6.352 -5.728 1.00 0.00 C ATOM 400 NH1 ARG A 28 14.131 -7.018 -4.885 1.00 0.00 N ATOM 401 NH2 ARG A 28 13.311 -6.710 -7.004 1.00 0.00 N ATOM 0 H ARG A 28 12.360 -3.876 0.572 1.00 0.00 H new ATOM 0 HA ARG A 28 12.964 -3.218 -1.481 1.00 0.00 H new ATOM 0 HB2 ARG A 28 10.779 -4.598 -2.118 1.00 0.00 H new ATOM 0 HB3 ARG A 28 10.140 -3.006 -2.478 1.00 0.00 H new ATOM 0 HG2 ARG A 28 11.012 -3.560 -4.539 1.00 0.00 H new ATOM 0 HG3 ARG A 28 12.391 -2.728 -3.847 1.00 0.00 H new ATOM 0 HD2 ARG A 28 13.619 -4.665 -3.586 1.00 0.00 H new ATOM 0 HD3 ARG A 28 12.207 -5.654 -3.272 1.00 0.00 H new ATOM 0 HE ARG A 28 12.030 -4.841 -5.978 1.00 0.00 H new ATOM 0 HH11 ARG A 28 14.167 -6.747 -3.902 1.00 0.00 H new ATOM 0 HH12 ARG A 28 14.693 -7.801 -5.220 1.00 0.00 H new ATOM 0 HH21 ARG A 28 12.714 -6.202 -7.657 1.00 0.00 H new ATOM 0 HH22 ARG A 28 13.875 -7.494 -7.333 1.00 0.00 H new ATOM 415 N ALA A 29 12.341 -0.849 -0.203 1.00 0.00 N ATOM 416 CA ALA A 29 12.250 0.595 -0.043 1.00 0.00 C ATOM 417 C ALA A 29 10.792 1.023 0.038 1.00 0.00 C ATOM 418 O ALA A 29 10.284 1.718 -0.844 1.00 0.00 O ATOM 419 CB ALA A 29 12.949 1.302 -1.196 1.00 0.00 C ATOM 0 H ALA A 29 12.885 -1.321 0.519 1.00 0.00 H new ATOM 0 HA ALA A 29 12.748 0.876 0.885 1.00 0.00 H new ATOM 0 HB1 ALA A 29 12.872 2.381 -1.062 1.00 0.00 H new ATOM 0 HB2 ALA A 29 14.000 1.013 -1.217 1.00 0.00 H new ATOM 0 HB3 ALA A 29 12.476 1.019 -2.137 1.00 0.00 H new ATOM 425 N GLY A 30 10.118 0.582 1.091 1.00 0.00 N ATOM 426 CA GLY A 30 8.718 0.906 1.256 1.00 0.00 C ATOM 427 C GLY A 30 7.867 0.174 0.245 1.00 0.00 C ATOM 428 O GLY A 30 8.401 -0.445 -0.670 1.00 0.00 O ATOM 0 H GLY A 30 10.516 0.006 1.833 1.00 0.00 H new ATOM 0 HA2 GLY A 30 8.397 0.643 2.264 1.00 0.00 H new ATOM 0 HA3 GLY A 30 8.575 1.981 1.146 1.00 0.00 H new ATOM 432 N ASP A 31 6.547 0.243 0.414 1.00 0.00 N ATOM 433 CA ASP A 31 5.583 -0.414 -0.477 1.00 0.00 C ATOM 434 C ASP A 31 5.136 -1.763 0.071 1.00 0.00 C ATOM 435 O ASP A 31 5.888 -2.475 0.720 1.00 0.00 O ATOM 436 CB ASP A 31 6.101 -0.572 -1.917 1.00 0.00 C ATOM 437 CG ASP A 31 6.955 -1.814 -2.135 1.00 0.00 C ATOM 438 OD1 ASP A 31 6.575 -2.900 -1.650 1.00 0.00 O ATOM 439 OD2 ASP A 31 8.001 -1.697 -2.798 1.00 0.00 O ATOM 0 H ASP A 31 6.110 0.759 1.178 1.00 0.00 H new ATOM 0 HA ASP A 31 4.721 0.252 -0.515 1.00 0.00 H new ATOM 0 HB2 ASP A 31 5.250 -0.605 -2.597 1.00 0.00 H new ATOM 0 HB3 ASP A 31 6.686 0.309 -2.181 1.00 0.00 H new ATOM 444 N MET A 32 3.890 -2.100 -0.240 1.00 0.00 N ATOM 445 CA MET A 32 3.298 -3.356 0.195 1.00 0.00 C ATOM 446 C MET A 32 4.124 -4.558 -0.258 1.00 0.00 C ATOM 447 O MET A 32 4.727 -4.552 -1.323 1.00 0.00 O ATOM 448 CB MET A 32 1.857 -3.488 -0.298 1.00 0.00 C ATOM 449 CG MET A 32 0.944 -2.374 0.191 1.00 0.00 C ATOM 450 SD MET A 32 -0.794 -2.858 0.198 1.00 0.00 S ATOM 451 CE MET A 32 -0.942 -3.571 1.836 1.00 0.00 C ATOM 0 H MET A 32 3.267 -1.515 -0.796 1.00 0.00 H new ATOM 0 HA MET A 32 3.292 -3.344 1.285 1.00 0.00 H new ATOM 0 HB2 MET A 32 1.854 -3.498 -1.388 1.00 0.00 H new ATOM 0 HB3 MET A 32 1.455 -4.447 0.030 1.00 0.00 H new ATOM 0 HG2 MET A 32 1.240 -2.082 1.198 1.00 0.00 H new ATOM 0 HG3 MET A 32 1.071 -1.498 -0.446 1.00 0.00 H new ATOM 0 HE1 MET A 32 -1.611 -4.431 1.799 1.00 0.00 H new ATOM 0 HE2 MET A 32 0.040 -3.890 2.184 1.00 0.00 H new ATOM 0 HE3 MET A 32 -1.346 -2.826 2.522 1.00 0.00 H new ATOM 461 N ILE A 33 4.136 -5.574 0.590 1.00 0.00 N ATOM 462 CA ILE A 33 4.863 -6.822 0.388 1.00 0.00 C ATOM 463 C ILE A 33 4.080 -7.901 1.110 1.00 0.00 C ATOM 464 O ILE A 33 3.613 -7.696 2.229 1.00 0.00 O ATOM 465 CB ILE A 33 6.290 -6.696 0.981 1.00 0.00 C ATOM 466 CG1 ILE A 33 7.274 -7.583 0.217 1.00 0.00 C ATOM 467 CG2 ILE A 33 6.296 -7.024 2.471 1.00 0.00 C ATOM 468 CD1 ILE A 33 7.054 -9.057 0.435 1.00 0.00 C ATOM 0 H ILE A 33 3.622 -5.554 1.471 1.00 0.00 H new ATOM 0 HA ILE A 33 4.963 -7.061 -0.671 1.00 0.00 H new ATOM 0 HB ILE A 33 6.613 -5.661 0.869 1.00 0.00 H new ATOM 0 HG12 ILE A 33 7.194 -7.366 -0.848 1.00 0.00 H new ATOM 0 HG13 ILE A 33 8.290 -7.328 0.519 1.00 0.00 H new ATOM 0 HG21 ILE A 33 7.309 -6.928 2.861 1.00 0.00 H new ATOM 0 HG22 ILE A 33 5.637 -6.334 2.998 1.00 0.00 H new ATOM 0 HG23 ILE A 33 5.946 -8.045 2.620 1.00 0.00 H new ATOM 0 HD11 ILE A 33 7.788 -9.623 -0.138 1.00 0.00 H new ATOM 0 HD12 ILE A 33 7.164 -9.288 1.494 1.00 0.00 H new ATOM 0 HD13 ILE A 33 6.051 -9.328 0.106 1.00 0.00 H new ATOM 480 N CYS A 34 3.926 -9.038 0.490 1.00 0.00 N ATOM 481 CA CYS A 34 3.202 -10.121 1.092 1.00 0.00 C ATOM 482 C CYS A 34 4.187 -11.108 1.675 1.00 0.00 C ATOM 483 O CYS A 34 4.808 -11.852 0.936 1.00 0.00 O ATOM 484 CB CYS A 34 2.375 -10.759 0.022 1.00 0.00 C ATOM 485 SG CYS A 34 0.952 -11.674 0.632 1.00 0.00 S ATOM 0 H CYS A 34 4.296 -9.239 -0.439 1.00 0.00 H new ATOM 0 HA CYS A 34 2.555 -9.772 1.896 1.00 0.00 H new ATOM 0 HB2 CYS A 34 2.028 -9.985 -0.663 1.00 0.00 H new ATOM 0 HB3 CYS A 34 3.007 -11.435 -0.555 1.00 0.00 H new ATOM 490 N PRO A 35 4.348 -11.136 3.004 1.00 0.00 N ATOM 491 CA PRO A 35 5.303 -12.030 3.656 1.00 0.00 C ATOM 492 C PRO A 35 5.108 -13.499 3.319 1.00 0.00 C ATOM 493 O PRO A 35 5.955 -14.317 3.655 1.00 0.00 O ATOM 494 CB PRO A 35 5.088 -11.789 5.156 1.00 0.00 C ATOM 495 CG PRO A 35 3.810 -11.030 5.272 1.00 0.00 C ATOM 496 CD PRO A 35 3.613 -10.308 3.970 1.00 0.00 C ATOM 0 HA PRO A 35 6.315 -11.813 3.316 1.00 0.00 H new ATOM 0 HB2 PRO A 35 5.032 -12.733 5.699 1.00 0.00 H new ATOM 0 HB3 PRO A 35 5.917 -11.225 5.583 1.00 0.00 H new ATOM 0 HG2 PRO A 35 2.977 -11.704 5.470 1.00 0.00 H new ATOM 0 HG3 PRO A 35 3.853 -10.325 6.102 1.00 0.00 H new ATOM 0 HD2 PRO A 35 2.557 -10.230 3.710 1.00 0.00 H new ATOM 0 HD3 PRO A 35 4.007 -9.293 4.010 1.00 0.00 H new ATOM 504 N GLU A 36 4.057 -13.831 2.589 1.00 0.00 N ATOM 505 CA GLU A 36 3.864 -15.218 2.197 1.00 0.00 C ATOM 506 C GLU A 36 4.269 -15.456 0.759 1.00 0.00 C ATOM 507 O GLU A 36 5.140 -16.275 0.508 1.00 0.00 O ATOM 508 CB GLU A 36 2.455 -15.700 2.464 1.00 0.00 C ATOM 509 CG GLU A 36 2.062 -15.687 3.935 1.00 0.00 C ATOM 510 CD GLU A 36 3.163 -16.186 4.850 1.00 0.00 C ATOM 511 OE1 GLU A 36 3.737 -17.256 4.562 1.00 0.00 O ATOM 512 OE2 GLU A 36 3.449 -15.504 5.858 1.00 0.00 O ATOM 0 H GLU A 36 3.342 -13.181 2.263 1.00 0.00 H new ATOM 0 HA GLU A 36 4.526 -15.814 2.826 1.00 0.00 H new ATOM 0 HB2 GLU A 36 1.757 -15.075 1.907 1.00 0.00 H new ATOM 0 HB3 GLU A 36 2.351 -16.715 2.080 1.00 0.00 H new ATOM 0 HG2 GLU A 36 1.791 -14.671 4.223 1.00 0.00 H new ATOM 0 HG3 GLU A 36 1.175 -16.305 4.073 1.00 0.00 H new ATOM 519 N CYS A 37 3.775 -14.675 -0.188 1.00 0.00 N ATOM 520 CA CYS A 37 4.272 -14.843 -1.544 1.00 0.00 C ATOM 521 C CYS A 37 5.353 -13.817 -1.715 1.00 0.00 C ATOM 522 O CYS A 37 6.310 -14.028 -2.425 1.00 0.00 O ATOM 523 CB CYS A 37 3.211 -14.773 -2.654 1.00 0.00 C ATOM 524 SG CYS A 37 2.042 -13.405 -2.545 1.00 0.00 S ATOM 0 H CYS A 37 3.066 -13.953 -0.056 1.00 0.00 H new ATOM 0 HA CYS A 37 4.647 -15.860 -1.660 1.00 0.00 H new ATOM 0 HB2 CYS A 37 3.722 -14.712 -3.615 1.00 0.00 H new ATOM 0 HB3 CYS A 37 2.648 -15.707 -2.651 1.00 0.00 H new ATOM 0 HG CYS A 37 1.208 -13.467 -3.540 1.00 0.00 H new ATOM 529 N GLY A 38 5.180 -12.716 -0.999 1.00 0.00 N ATOM 530 CA GLY A 38 6.131 -11.633 -0.981 1.00 0.00 C ATOM 531 C GLY A 38 6.017 -10.694 -2.154 1.00 0.00 C ATOM 532 O GLY A 38 7.004 -10.095 -2.585 1.00 0.00 O ATOM 0 H GLY A 38 4.363 -12.555 -0.410 1.00 0.00 H new ATOM 0 HA2 GLY A 38 6.000 -11.064 -0.060 1.00 0.00 H new ATOM 0 HA3 GLY A 38 7.138 -12.049 -0.959 1.00 0.00 H new ATOM 536 N LEU A 39 4.806 -10.555 -2.660 1.00 0.00 N ATOM 537 CA LEU A 39 4.552 -9.668 -3.779 1.00 0.00 C ATOM 538 C LEU A 39 4.880 -8.237 -3.371 1.00 0.00 C ATOM 539 O LEU A 39 5.709 -8.023 -2.478 1.00 0.00 O ATOM 540 CB LEU A 39 3.097 -9.785 -4.227 1.00 0.00 C ATOM 541 CG LEU A 39 2.095 -9.271 -3.201 1.00 0.00 C ATOM 542 CD1 LEU A 39 1.423 -8.004 -3.678 1.00 0.00 C ATOM 543 CD2 LEU A 39 1.067 -10.325 -2.879 1.00 0.00 C ATOM 0 H LEU A 39 3.982 -11.046 -2.313 1.00 0.00 H new ATOM 0 HA LEU A 39 5.186 -9.951 -4.619 1.00 0.00 H new ATOM 0 HB2 LEU A 39 2.967 -9.231 -5.157 1.00 0.00 H new ATOM 0 HB3 LEU A 39 2.876 -10.830 -4.445 1.00 0.00 H new ATOM 0 HG LEU A 39 2.646 -9.038 -2.290 1.00 0.00 H new ATOM 0 HD11 LEU A 39 0.714 -7.662 -2.924 1.00 0.00 H new ATOM 0 HD12 LEU A 39 2.176 -7.233 -3.844 1.00 0.00 H new ATOM 0 HD13 LEU A 39 0.894 -8.201 -4.610 1.00 0.00 H new ATOM 0 HD21 LEU A 39 0.363 -9.934 -2.144 1.00 0.00 H new ATOM 0 HD22 LEU A 39 0.530 -10.598 -3.787 1.00 0.00 H new ATOM 0 HD23 LEU A 39 1.564 -11.206 -2.472 1.00 0.00 H new ATOM 555 N VAL A 40 4.165 -7.269 -3.948 1.00 0.00 N ATOM 556 CA VAL A 40 4.310 -5.856 -3.629 1.00 0.00 C ATOM 557 C VAL A 40 2.988 -5.194 -4.014 1.00 0.00 C ATOM 558 O VAL A 40 2.231 -5.799 -4.769 1.00 0.00 O ATOM 559 CB VAL A 40 5.480 -5.217 -4.410 1.00 0.00 C ATOM 560 CG1 VAL A 40 5.528 -3.713 -4.189 1.00 0.00 C ATOM 561 CG2 VAL A 40 6.799 -5.864 -4.011 1.00 0.00 C ATOM 0 H VAL A 40 3.459 -7.453 -4.661 1.00 0.00 H new ATOM 0 HA VAL A 40 4.535 -5.722 -2.571 1.00 0.00 H new ATOM 0 HB VAL A 40 5.316 -5.392 -5.473 1.00 0.00 H new ATOM 0 HG11 VAL A 40 6.361 -3.289 -4.750 1.00 0.00 H new ATOM 0 HG12 VAL A 40 4.595 -3.265 -4.531 1.00 0.00 H new ATOM 0 HG13 VAL A 40 5.663 -3.505 -3.127 1.00 0.00 H new ATOM 0 HG21 VAL A 40 7.614 -5.403 -4.570 1.00 0.00 H new ATOM 0 HG22 VAL A 40 6.965 -5.722 -2.943 1.00 0.00 H new ATOM 0 HG23 VAL A 40 6.763 -6.930 -4.234 1.00 0.00 H new ATOM 571 N VAL A 41 2.690 -3.965 -3.590 1.00 0.00 N ATOM 572 CA VAL A 41 1.435 -3.314 -3.993 1.00 0.00 C ATOM 573 C VAL A 41 1.456 -1.844 -3.589 1.00 0.00 C ATOM 574 O VAL A 41 1.901 -1.506 -2.492 1.00 0.00 O ATOM 575 CB VAL A 41 0.160 -3.906 -3.346 1.00 0.00 C ATOM 576 CG1 VAL A 41 -1.076 -3.485 -4.122 1.00 0.00 C ATOM 577 CG2 VAL A 41 0.207 -5.399 -3.213 1.00 0.00 C ATOM 0 H VAL A 41 3.285 -3.406 -2.979 1.00 0.00 H new ATOM 0 HA VAL A 41 1.386 -3.470 -5.071 1.00 0.00 H new ATOM 0 HB VAL A 41 0.110 -3.502 -2.335 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -1.963 -3.911 -3.653 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -1.152 -2.398 -4.123 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -1.001 -3.844 -5.148 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -0.716 -5.752 -2.753 1.00 0.00 H new ATOM 0 HG22 VAL A 41 0.316 -5.849 -4.200 1.00 0.00 H new ATOM 0 HG23 VAL A 41 1.055 -5.682 -2.590 1.00 0.00 H new ATOM 587 N GLY A 42 0.953 -0.971 -4.456 1.00 0.00 N ATOM 588 CA GLY A 42 0.906 0.432 -4.132 1.00 0.00 C ATOM 589 C GLY A 42 2.151 1.169 -4.546 1.00 0.00 C ATOM 590 O GLY A 42 3.253 0.622 -4.514 1.00 0.00 O ATOM 0 H GLY A 42 0.579 -1.215 -5.373 1.00 0.00 H new ATOM 0 HA2 GLY A 42 0.043 0.884 -4.620 1.00 0.00 H new ATOM 0 HA3 GLY A 42 0.761 0.547 -3.058 1.00 0.00 H new ATOM 594 N ASP A 43 1.970 2.420 -4.927 1.00 0.00 N ATOM 595 CA ASP A 43 3.078 3.253 -5.341 1.00 0.00 C ATOM 596 C ASP A 43 2.958 4.634 -4.703 1.00 0.00 C ATOM 597 O ASP A 43 1.913 5.281 -4.796 1.00 0.00 O ATOM 598 CB ASP A 43 3.111 3.373 -6.866 1.00 0.00 C ATOM 599 CG ASP A 43 4.507 3.186 -7.430 1.00 0.00 C ATOM 600 OD1 ASP A 43 5.453 3.794 -6.887 1.00 0.00 O ATOM 601 OD2 ASP A 43 4.654 2.430 -8.412 1.00 0.00 O ATOM 0 H ASP A 43 1.061 2.881 -4.957 1.00 0.00 H new ATOM 0 HA ASP A 43 4.009 2.792 -5.010 1.00 0.00 H new ATOM 0 HB2 ASP A 43 2.444 2.629 -7.301 1.00 0.00 H new ATOM 0 HB3 ASP A 43 2.732 4.352 -7.159 1.00 0.00 H new ATOM 606 N ARG A 44 4.023 5.077 -4.043 1.00 0.00 N ATOM 607 CA ARG A 44 4.022 6.375 -3.372 1.00 0.00 C ATOM 608 C ARG A 44 4.354 7.509 -4.338 1.00 0.00 C ATOM 609 O ARG A 44 3.620 8.493 -4.426 1.00 0.00 O ATOM 610 CB ARG A 44 5.020 6.369 -2.212 1.00 0.00 C ATOM 611 CG ARG A 44 4.935 5.124 -1.344 1.00 0.00 C ATOM 612 CD ARG A 44 3.527 4.913 -0.804 1.00 0.00 C ATOM 613 NE ARG A 44 3.268 3.513 -0.476 1.00 0.00 N ATOM 614 CZ ARG A 44 2.048 2.985 -0.388 1.00 0.00 C ATOM 615 NH1 ARG A 44 0.974 3.739 -0.593 1.00 0.00 N ATOM 616 NH2 ARG A 44 1.902 1.702 -0.093 1.00 0.00 N ATOM 0 H ARG A 44 4.897 4.558 -3.958 1.00 0.00 H new ATOM 0 HA ARG A 44 3.017 6.547 -2.986 1.00 0.00 H new ATOM 0 HB2 ARG A 44 6.030 6.455 -2.612 1.00 0.00 H new ATOM 0 HB3 ARG A 44 4.848 7.248 -1.591 1.00 0.00 H new ATOM 0 HG2 ARG A 44 5.237 4.253 -1.926 1.00 0.00 H new ATOM 0 HG3 ARG A 44 5.635 5.211 -0.513 1.00 0.00 H new ATOM 0 HD2 ARG A 44 3.385 5.526 0.086 1.00 0.00 H new ATOM 0 HD3 ARG A 44 2.801 5.252 -1.543 1.00 0.00 H new ATOM 0 HE ARG A 44 4.068 2.904 -0.304 1.00 0.00 H new ATOM 0 HH11 ARG A 44 1.081 4.728 -0.819 1.00 0.00 H new ATOM 0 HH12 ARG A 44 0.042 3.329 -0.524 1.00 0.00 H new ATOM 0 HH21 ARG A 44 2.723 1.119 0.067 1.00 0.00 H new ATOM 0 HH22 ARG A 44 0.968 1.297 -0.025 1.00 0.00 H new ATOM 630 N VAL A 45 5.465 7.371 -5.056 1.00 0.00 N ATOM 631 CA VAL A 45 5.886 8.395 -6.005 1.00 0.00 C ATOM 632 C VAL A 45 4.813 8.643 -7.063 1.00 0.00 C ATOM 633 O VAL A 45 4.418 7.730 -7.788 1.00 0.00 O ATOM 634 CB VAL A 45 7.207 8.011 -6.703 1.00 0.00 C ATOM 635 CG1 VAL A 45 7.682 9.135 -7.613 1.00 0.00 C ATOM 636 CG2 VAL A 45 8.275 7.666 -5.676 1.00 0.00 C ATOM 0 H VAL A 45 6.087 6.564 -4.999 1.00 0.00 H new ATOM 0 HA VAL A 45 6.042 9.309 -5.432 1.00 0.00 H new ATOM 0 HB VAL A 45 7.024 7.129 -7.317 1.00 0.00 H new ATOM 0 HG11 VAL A 45 8.615 8.843 -8.095 1.00 0.00 H new ATOM 0 HG12 VAL A 45 6.926 9.331 -8.374 1.00 0.00 H new ATOM 0 HG13 VAL A 45 7.845 10.037 -7.023 1.00 0.00 H new ATOM 0 HG21 VAL A 45 9.199 7.398 -6.188 1.00 0.00 H new ATOM 0 HG22 VAL A 45 8.453 8.528 -5.033 1.00 0.00 H new ATOM 0 HG23 VAL A 45 7.939 6.825 -5.070 1.00 0.00 H new ATOM 646 N ILE A 46 4.348 9.886 -7.144 1.00 0.00 N ATOM 647 CA ILE A 46 3.323 10.261 -8.113 1.00 0.00 C ATOM 648 C ILE A 46 3.057 11.765 -8.073 1.00 0.00 C ATOM 649 O ILE A 46 2.477 12.277 -7.116 1.00 0.00 O ATOM 650 CB ILE A 46 2.003 9.505 -7.860 1.00 0.00 C ATOM 651 CG1 ILE A 46 0.972 9.849 -8.939 1.00 0.00 C ATOM 652 CG2 ILE A 46 1.457 9.828 -6.477 1.00 0.00 C ATOM 653 CD1 ILE A 46 -0.276 8.998 -8.880 1.00 0.00 C ATOM 0 H ILE A 46 4.665 10.652 -6.549 1.00 0.00 H new ATOM 0 HA ILE A 46 3.701 9.987 -9.098 1.00 0.00 H new ATOM 0 HB ILE A 46 2.206 8.435 -7.907 1.00 0.00 H new ATOM 0 HG12 ILE A 46 0.691 10.898 -8.840 1.00 0.00 H new ATOM 0 HG13 ILE A 46 1.433 9.734 -9.920 1.00 0.00 H new ATOM 0 HG21 ILE A 46 0.525 9.285 -6.318 1.00 0.00 H new ATOM 0 HG22 ILE A 46 2.184 9.532 -5.721 1.00 0.00 H new ATOM 0 HG23 ILE A 46 1.270 10.899 -6.401 1.00 0.00 H new ATOM 0 HD11 ILE A 46 -0.960 9.299 -9.674 1.00 0.00 H new ATOM 0 HD12 ILE A 46 -0.008 7.950 -9.010 1.00 0.00 H new ATOM 0 HD13 ILE A 46 -0.762 9.131 -7.913 1.00 0.00 H new ATOM 665 N ASP A 47 3.485 12.464 -9.119 1.00 0.00 N ATOM 666 CA ASP A 47 3.292 13.908 -9.204 1.00 0.00 C ATOM 667 C ASP A 47 2.004 14.241 -9.949 1.00 0.00 C ATOM 668 O ASP A 47 1.262 13.348 -10.355 1.00 0.00 O ATOM 669 CB ASP A 47 4.484 14.561 -9.903 1.00 0.00 C ATOM 670 CG ASP A 47 5.706 14.645 -9.007 1.00 0.00 C ATOM 671 OD1 ASP A 47 5.680 15.438 -8.042 1.00 0.00 O ATOM 672 OD2 ASP A 47 6.687 13.920 -9.272 1.00 0.00 O ATOM 0 H ASP A 47 3.967 12.055 -9.919 1.00 0.00 H new ATOM 0 HA ASP A 47 3.215 14.301 -8.190 1.00 0.00 H new ATOM 0 HB2 ASP A 47 4.732 13.992 -10.799 1.00 0.00 H new ATOM 0 HB3 ASP A 47 4.206 15.563 -10.229 1.00 0.00 H new ATOM 677 N VAL A 48 1.744 15.533 -10.125 1.00 0.00 N ATOM 678 CA VAL A 48 0.543 15.981 -10.822 1.00 0.00 C ATOM 679 C VAL A 48 0.798 17.283 -11.575 1.00 0.00 C ATOM 680 O VAL A 48 0.774 17.313 -12.806 1.00 0.00 O ATOM 681 CB VAL A 48 -0.636 16.189 -9.849 1.00 0.00 C ATOM 682 CG1 VAL A 48 -1.960 16.150 -10.598 1.00 0.00 C ATOM 683 CG2 VAL A 48 -0.614 15.147 -8.740 1.00 0.00 C ATOM 0 H VAL A 48 2.347 16.287 -9.795 1.00 0.00 H new ATOM 0 HA VAL A 48 0.282 15.195 -11.531 1.00 0.00 H new ATOM 0 HB VAL A 48 -0.530 17.172 -9.390 1.00 0.00 H new ATOM 0 HG11 VAL A 48 -2.780 16.298 -9.895 1.00 0.00 H new ATOM 0 HG12 VAL A 48 -1.977 16.941 -11.348 1.00 0.00 H new ATOM 0 HG13 VAL A 48 -2.073 15.183 -11.088 1.00 0.00 H new ATOM 0 HG21 VAL A 48 -1.455 15.314 -8.067 1.00 0.00 H new ATOM 0 HG22 VAL A 48 -0.690 14.151 -9.175 1.00 0.00 H new ATOM 0 HG23 VAL A 48 0.319 15.229 -8.182 1.00 0.00 H new ATOM 693 N GLY A 49 1.042 18.357 -10.830 1.00 0.00 N ATOM 694 CA GLY A 49 1.297 19.645 -11.448 1.00 0.00 C ATOM 695 C GLY A 49 0.040 20.481 -11.582 1.00 0.00 C ATOM 696 O GLY A 49 -1.048 20.044 -11.210 1.00 0.00 O ATOM 0 H GLY A 49 1.068 18.358 -9.810 1.00 0.00 H new ATOM 0 HA2 GLY A 49 2.031 20.190 -10.855 1.00 0.00 H new ATOM 0 HA3 GLY A 49 1.735 19.491 -12.434 1.00 0.00 H new ATOM 700 N SER A 50 0.190 21.691 -12.117 1.00 0.00 N ATOM 701 CA SER A 50 -0.941 22.597 -12.303 1.00 0.00 C ATOM 702 C SER A 50 -1.462 23.108 -10.962 1.00 0.00 C ATOM 703 O SER A 50 -1.393 24.302 -10.673 1.00 0.00 O ATOM 704 CB SER A 50 -2.067 21.900 -13.069 1.00 0.00 C ATOM 705 OG SER A 50 -2.667 22.777 -14.008 1.00 0.00 O ATOM 0 H SER A 50 1.085 22.067 -12.430 1.00 0.00 H new ATOM 0 HA SER A 50 -0.592 23.450 -12.884 1.00 0.00 H new ATOM 0 HB2 SER A 50 -1.672 21.025 -13.585 1.00 0.00 H new ATOM 0 HB3 SER A 50 -2.821 21.543 -12.368 1.00 0.00 H new ATOM 0 HG SER A 50 -3.382 22.306 -14.485 1.00 0.00 H new ATOM 711 N GLU A 51 -1.983 22.196 -10.146 1.00 0.00 N ATOM 712 CA GLU A 51 -2.517 22.555 -8.837 1.00 0.00 C ATOM 713 C GLU A 51 -1.409 22.645 -7.785 1.00 0.00 C ATOM 714 O GLU A 51 -1.684 22.881 -6.609 1.00 0.00 O ATOM 715 CB GLU A 51 -3.567 21.533 -8.398 1.00 0.00 C ATOM 716 CG GLU A 51 -4.901 21.689 -9.109 1.00 0.00 C ATOM 717 CD GLU A 51 -6.072 21.760 -8.148 1.00 0.00 C ATOM 718 OE1 GLU A 51 -5.982 21.158 -7.058 1.00 0.00 O ATOM 719 OE2 GLU A 51 -7.078 22.419 -8.485 1.00 0.00 O ATOM 0 H GLU A 51 -2.047 21.203 -10.369 1.00 0.00 H new ATOM 0 HA GLU A 51 -2.981 23.538 -8.925 1.00 0.00 H new ATOM 0 HB2 GLU A 51 -3.183 20.529 -8.579 1.00 0.00 H new ATOM 0 HB3 GLU A 51 -3.724 21.625 -7.323 1.00 0.00 H new ATOM 0 HG2 GLU A 51 -4.880 22.593 -9.717 1.00 0.00 H new ATOM 0 HG3 GLU A 51 -5.045 20.850 -9.790 1.00 0.00 H new ATOM 726 N TRP A 52 -0.161 22.458 -8.211 1.00 0.00 N ATOM 727 CA TRP A 52 0.980 22.521 -7.300 1.00 0.00 C ATOM 728 C TRP A 52 0.947 21.371 -6.299 1.00 0.00 C ATOM 729 O TRP A 52 1.737 20.432 -6.393 1.00 0.00 O ATOM 730 CB TRP A 52 1.003 23.862 -6.562 1.00 0.00 C ATOM 731 CG TRP A 52 0.991 25.047 -7.480 1.00 0.00 C ATOM 732 CD1 TRP A 52 2.051 25.563 -8.167 1.00 0.00 C ATOM 733 CD2 TRP A 52 -0.138 25.864 -7.810 1.00 0.00 C ATOM 734 NE1 TRP A 52 1.652 26.651 -8.904 1.00 0.00 N ATOM 735 CE2 TRP A 52 0.313 26.856 -8.702 1.00 0.00 C ATOM 736 CE3 TRP A 52 -1.486 25.854 -7.439 1.00 0.00 C ATOM 737 CZ2 TRP A 52 -0.538 27.827 -9.227 1.00 0.00 C ATOM 738 CZ3 TRP A 52 -2.329 26.818 -7.961 1.00 0.00 C ATOM 739 CH2 TRP A 52 -1.851 27.791 -8.847 1.00 0.00 C ATOM 0 H TRP A 52 0.086 22.262 -9.181 1.00 0.00 H new ATOM 0 HA TRP A 52 1.889 22.430 -7.895 1.00 0.00 H new ATOM 0 HB2 TRP A 52 0.141 23.918 -5.898 1.00 0.00 H new ATOM 0 HB3 TRP A 52 1.893 23.907 -5.934 1.00 0.00 H new ATOM 0 HD1 TRP A 52 3.057 25.173 -8.136 1.00 0.00 H new ATOM 0 HE1 TRP A 52 2.255 27.214 -9.504 1.00 0.00 H new ATOM 0 HE3 TRP A 52 -1.862 25.106 -6.757 1.00 0.00 H new ATOM 0 HZ2 TRP A 52 -0.173 28.581 -9.909 1.00 0.00 H new ATOM 0 HZ3 TRP A 52 -3.372 26.820 -7.681 1.00 0.00 H new ATOM 0 HH2 TRP A 52 -2.535 28.530 -9.239 1.00 0.00 H new ATOM 750 N ARG A 53 0.029 21.448 -5.341 1.00 0.00 N ATOM 751 CA ARG A 53 -0.104 20.411 -4.323 1.00 0.00 C ATOM 752 C ARG A 53 1.201 20.233 -3.552 1.00 0.00 C ATOM 753 O ARG A 53 2.094 19.502 -3.983 1.00 0.00 O ATOM 754 CB ARG A 53 -0.513 19.085 -4.968 1.00 0.00 C ATOM 755 CG ARG A 53 -1.267 18.158 -4.028 1.00 0.00 C ATOM 756 CD ARG A 53 -0.318 17.383 -3.127 1.00 0.00 C ATOM 757 NE ARG A 53 -0.676 15.969 -3.042 1.00 0.00 N ATOM 758 CZ ARG A 53 -0.251 15.152 -2.081 1.00 0.00 C ATOM 759 NH1 ARG A 53 0.546 15.606 -1.120 1.00 0.00 N ATOM 760 NH2 ARG A 53 -0.622 13.879 -2.080 1.00 0.00 N ATOM 0 H ARG A 53 -0.634 22.218 -5.248 1.00 0.00 H new ATOM 0 HA ARG A 53 -0.879 20.722 -3.622 1.00 0.00 H new ATOM 0 HB2 ARG A 53 -1.136 19.291 -5.839 1.00 0.00 H new ATOM 0 HB3 ARG A 53 0.380 18.575 -5.328 1.00 0.00 H new ATOM 0 HG2 ARG A 53 -1.956 18.741 -3.417 1.00 0.00 H new ATOM 0 HG3 ARG A 53 -1.869 17.460 -4.610 1.00 0.00 H new ATOM 0 HD2 ARG A 53 0.700 17.477 -3.506 1.00 0.00 H new ATOM 0 HD3 ARG A 53 -0.328 17.820 -2.129 1.00 0.00 H new ATOM 0 HE ARG A 53 -1.288 15.585 -3.762 1.00 0.00 H new ATOM 0 HH11 ARG A 53 0.835 16.584 -1.117 1.00 0.00 H new ATOM 0 HH12 ARG A 53 0.869 14.976 -0.386 1.00 0.00 H new ATOM 0 HH21 ARG A 53 -1.233 13.525 -2.816 1.00 0.00 H new ATOM 0 HH22 ARG A 53 -0.296 13.253 -1.343 1.00 0.00 H new ATOM 774 N THR A 54 1.306 20.909 -2.413 1.00 0.00 N ATOM 775 CA THR A 54 2.503 20.825 -1.583 1.00 0.00 C ATOM 776 C THR A 54 2.145 20.893 -0.102 1.00 0.00 C ATOM 777 O THR A 54 0.979 20.755 0.272 1.00 0.00 O ATOM 778 CB THR A 54 3.476 21.953 -1.941 1.00 0.00 C ATOM 779 OG1 THR A 54 3.187 22.477 -3.224 1.00 0.00 O ATOM 780 CG2 THR A 54 4.924 21.516 -1.939 1.00 0.00 C ATOM 0 H THR A 54 0.578 21.520 -2.043 1.00 0.00 H new ATOM 0 HA THR A 54 2.984 19.866 -1.776 1.00 0.00 H new ATOM 0 HB THR A 54 3.340 22.708 -1.167 1.00 0.00 H new ATOM 0 HG1 THR A 54 3.818 23.197 -3.433 1.00 0.00 H new ATOM 0 HG21 THR A 54 5.560 22.362 -2.200 1.00 0.00 H new ATOM 0 HG22 THR A 54 5.193 21.153 -0.947 1.00 0.00 H new ATOM 0 HG23 THR A 54 5.064 20.718 -2.668 1.00 0.00 H new ATOM 788 N PHE A 55 3.152 21.110 0.738 1.00 0.00 N ATOM 789 CA PHE A 55 2.942 21.197 2.180 1.00 0.00 C ATOM 790 C PHE A 55 2.750 22.647 2.614 1.00 0.00 C ATOM 791 O PHE A 55 3.359 23.103 3.582 1.00 0.00 O ATOM 792 CB PHE A 55 4.124 20.575 2.929 1.00 0.00 C ATOM 793 CG PHE A 55 5.464 21.059 2.451 1.00 0.00 C ATOM 794 CD1 PHE A 55 6.052 22.180 3.014 1.00 0.00 C ATOM 795 CD2 PHE A 55 6.137 20.389 1.441 1.00 0.00 C ATOM 796 CE1 PHE A 55 7.286 22.626 2.576 1.00 0.00 C ATOM 797 CE2 PHE A 55 7.370 20.831 1.000 1.00 0.00 C ATOM 798 CZ PHE A 55 7.946 21.950 1.568 1.00 0.00 C ATOM 0 H PHE A 55 4.122 21.229 0.446 1.00 0.00 H new ATOM 0 HA PHE A 55 2.037 20.642 2.426 1.00 0.00 H new ATOM 0 HB2 PHE A 55 4.026 20.796 3.992 1.00 0.00 H new ATOM 0 HB3 PHE A 55 4.080 19.491 2.823 1.00 0.00 H new ATOM 0 HD1 PHE A 55 5.541 22.711 3.803 1.00 0.00 H new ATOM 0 HD2 PHE A 55 5.693 19.512 0.994 1.00 0.00 H new ATOM 0 HE1 PHE A 55 7.733 23.502 3.022 1.00 0.00 H new ATOM 0 HE2 PHE A 55 7.883 20.301 0.211 1.00 0.00 H new ATOM 0 HZ PHE A 55 8.910 22.296 1.225 1.00 0.00 H new ATOM 808 N SER A 56 1.897 23.366 1.891 1.00 0.00 N ATOM 809 CA SER A 56 1.622 24.765 2.200 1.00 0.00 C ATOM 810 C SER A 56 2.891 25.606 2.088 1.00 0.00 C ATOM 811 O SER A 56 3.976 25.081 1.843 1.00 0.00 O ATOM 812 CB SER A 56 1.033 24.894 3.606 1.00 0.00 C ATOM 813 OG SER A 56 -0.274 24.346 3.663 1.00 0.00 O ATOM 0 H SER A 56 1.384 23.003 1.087 1.00 0.00 H new ATOM 0 HA SER A 56 0.896 25.135 1.476 1.00 0.00 H new ATOM 0 HB2 SER A 56 1.677 24.383 4.322 1.00 0.00 H new ATOM 0 HB3 SER A 56 1.004 25.944 3.897 1.00 0.00 H new ATOM 0 HG SER A 56 -0.628 24.439 4.572 1.00 0.00 H new ATOM 819 N ASN A 57 2.744 26.915 2.269 1.00 0.00 N ATOM 820 CA ASN A 57 3.876 27.828 2.187 1.00 0.00 C ATOM 821 C ASN A 57 4.470 28.086 3.569 1.00 0.00 C ATOM 822 O ASN A 57 3.758 28.074 4.573 1.00 0.00 O ATOM 823 CB ASN A 57 3.446 29.152 1.545 1.00 0.00 C ATOM 824 CG ASN A 57 4.124 29.394 0.211 1.00 0.00 C ATOM 825 OD1 ASN A 57 4.387 28.459 -0.545 1.00 0.00 O ATOM 826 ND2 ASN A 57 4.413 30.656 -0.084 1.00 0.00 N ATOM 0 H ASN A 57 1.852 27.366 2.473 1.00 0.00 H new ATOM 0 HA ASN A 57 4.641 27.363 1.565 1.00 0.00 H new ATOM 0 HB2 ASN A 57 2.365 29.151 1.405 1.00 0.00 H new ATOM 0 HB3 ASN A 57 3.679 29.974 2.222 1.00 0.00 H new ATOM 0 HD21 ASN A 57 4.871 30.881 -0.967 1.00 0.00 H new ATOM 0 HD22 ASN A 57 4.177 31.400 0.572 1.00 0.00 H new ATOM 833 N ASP A 58 5.777 28.319 3.611 1.00 0.00 N ATOM 834 CA ASP A 58 6.468 28.580 4.869 1.00 0.00 C ATOM 835 C ASP A 58 6.470 30.071 5.189 1.00 0.00 C ATOM 836 O ASP A 58 6.255 30.471 6.333 1.00 0.00 O ATOM 837 CB ASP A 58 7.905 28.058 4.803 1.00 0.00 C ATOM 838 CG ASP A 58 8.632 28.199 6.126 1.00 0.00 C ATOM 839 OD1 ASP A 58 8.986 29.339 6.491 1.00 0.00 O ATOM 840 OD2 ASP A 58 8.848 27.167 6.796 1.00 0.00 O ATOM 0 H ASP A 58 6.380 28.333 2.788 1.00 0.00 H new ATOM 0 HA ASP A 58 5.935 28.057 5.663 1.00 0.00 H new ATOM 0 HB2 ASP A 58 7.894 27.009 4.507 1.00 0.00 H new ATOM 0 HB3 ASP A 58 8.451 28.601 4.032 1.00 0.00 H new ATOM 845 N LYS A 59 6.714 30.890 4.170 1.00 0.00 N ATOM 846 CA LYS A 59 6.744 32.338 4.344 1.00 0.00 C ATOM 847 C LYS A 59 6.156 33.043 3.125 1.00 0.00 C ATOM 848 O LYS A 59 5.038 32.749 2.704 1.00 0.00 O ATOM 849 CB LYS A 59 8.178 32.814 4.581 1.00 0.00 C ATOM 850 CG LYS A 59 8.265 34.119 5.357 1.00 0.00 C ATOM 851 CD LYS A 59 9.548 34.869 5.040 1.00 0.00 C ATOM 852 CE LYS A 59 10.767 34.151 5.598 1.00 0.00 C ATOM 853 NZ LYS A 59 11.487 33.380 4.548 1.00 0.00 N ATOM 0 H LYS A 59 6.894 30.576 3.216 1.00 0.00 H new ATOM 0 HA LYS A 59 6.138 32.588 5.214 1.00 0.00 H new ATOM 0 HB2 LYS A 59 8.724 32.042 5.123 1.00 0.00 H new ATOM 0 HB3 LYS A 59 8.674 32.939 3.619 1.00 0.00 H new ATOM 0 HG2 LYS A 59 7.406 34.746 5.115 1.00 0.00 H new ATOM 0 HG3 LYS A 59 8.218 33.912 6.426 1.00 0.00 H new ATOM 0 HD2 LYS A 59 9.650 34.976 3.960 1.00 0.00 H new ATOM 0 HD3 LYS A 59 9.495 35.875 5.457 1.00 0.00 H new ATOM 0 HE2 LYS A 59 11.445 34.879 6.043 1.00 0.00 H new ATOM 0 HE3 LYS A 59 10.457 33.476 6.396 1.00 0.00 H new ATOM 0 HZ1 LYS A 59 12.311 32.906 4.969 1.00 0.00 H new ATOM 0 HZ2 LYS A 59 10.848 32.668 4.141 1.00 0.00 H new ATOM 0 HZ3 LYS A 59 11.806 34.027 3.799 1.00 0.00 H new