USER MOD reduce.3.24.130724 H: found=0, std=0, add=332, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 331 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 11 THR OG1 : rot 180:sc= -0.278! USER MOD Single : A 13 GLN : amide:sc= -0.633 K(o=-0.63,f=-1.4) USER MOD Single : A 15 ASN :FLIP amide:sc= -12.4! C(o=-15!,f=-12!) USER MOD Single : A 19 SER OG : rot 36:sc= 0.892 USER MOD Single : A 20 GLN :FLIP amide:sc= -1.8! C(o=-2.6!,f=-1.8!) USER MOD Single : A 27 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 29 MET CE :methyl 173:sc= -0.0346 (180deg=-0.201) USER MOD Single : A 59 CYS SG : rot 180:sc= -1.04 USER MOD Single : A 63 LYS NZ :NH3+ 152:sc= -0.0684 (180deg=-0.736) USER MOD Single : A 64 SER OG : rot 180:sc= 0 USER MOD Single : A 65 TYR OH : rot 180:sc= 0 USER MOD Single : A 66 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 69 THR OG1 : rot -59:sc= -1.9! USER MOD Single : A 71 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 75 LYS NZ :NH3+ 166:sc= -0.328 (180deg=-0.682) USER MOD Single : A 78 ASN : amide:sc= -8.28! C(o=-8.3!,f=-18!) USER MOD Single : A 79 HIS :FLIP no HD1:sc= -18.8! C(o=-20!,f=-19!) USER MOD Single : A 80 THR OG1 : rot 150:sc= -4.54! USER MOD Single : A 83 HIS :FLIP no HD1:sc= -1.45 F(o=-3!,f=-1.5) USER MOD Single : A 84 CYS SG : rot 45:sc= 0.0837 USER MOD ----------------------------------------------------------------- ATOM 123 N CYS A 10 -0.645 6.211 2.709 1.00 0.00 N ATOM 124 CA CYS A 10 -1.486 5.122 2.220 1.00 0.00 C ATOM 125 C CYS A 10 -2.824 5.078 2.956 1.00 0.00 C ATOM 126 O CYS A 10 -2.897 5.372 4.150 1.00 0.00 O ATOM 127 CB CYS A 10 -0.758 3.787 2.386 1.00 0.00 C ATOM 128 SG CYS A 10 -1.416 2.442 1.349 1.00 0.00 S ATOM 0 HA CYS A 10 -1.687 5.300 1.164 1.00 0.00 H new ATOM 0 HB2 CYS A 10 0.297 3.930 2.150 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -0.813 3.484 3.432 1.00 0.00 H new ATOM 133 N THR A 11 -3.880 4.700 2.238 1.00 0.00 N ATOM 134 CA THR A 11 -5.212 4.606 2.824 1.00 0.00 C ATOM 135 C THR A 11 -6.231 4.218 1.770 1.00 0.00 C ATOM 136 O THR A 11 -5.875 3.812 0.667 1.00 0.00 O ATOM 137 CB THR A 11 -5.622 5.925 3.475 1.00 0.00 C ATOM 138 OG1 THR A 11 -6.972 5.876 3.900 1.00 0.00 O ATOM 139 CG2 THR A 11 -5.475 7.117 2.556 1.00 0.00 C ATOM 0 H THR A 11 -3.837 4.454 1.249 1.00 0.00 H new ATOM 0 HA THR A 11 -5.181 3.834 3.593 1.00 0.00 H new ATOM 0 HB THR A 11 -4.945 6.052 4.320 1.00 0.00 H new ATOM 0 HG1 THR A 11 -7.215 6.729 4.316 1.00 0.00 H new ATOM 0 HG21 THR A 11 -5.783 8.021 3.081 1.00 0.00 H new ATOM 0 HG22 THR A 11 -4.434 7.213 2.248 1.00 0.00 H new ATOM 0 HG23 THR A 11 -6.102 6.977 1.676 1.00 0.00 H new ATOM 147 N LEU A 12 -7.499 4.343 2.124 1.00 0.00 N ATOM 148 CA LEU A 12 -8.582 4.000 1.217 1.00 0.00 C ATOM 149 C LEU A 12 -8.978 5.175 0.349 1.00 0.00 C ATOM 150 O LEU A 12 -9.088 6.306 0.823 1.00 0.00 O ATOM 151 CB LEU A 12 -9.795 3.541 2.005 1.00 0.00 C ATOM 152 CG LEU A 12 -9.680 2.157 2.622 1.00 0.00 C ATOM 153 CD1 LEU A 12 -8.502 2.107 3.575 1.00 0.00 C ATOM 154 CD2 LEU A 12 -10.971 1.814 3.339 1.00 0.00 C ATOM 0 H LEU A 12 -7.805 4.681 3.037 1.00 0.00 H new ATOM 0 HA LEU A 12 -8.225 3.197 0.572 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -9.985 4.261 2.801 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -10.663 3.557 1.346 1.00 0.00 H new ATOM 0 HG LEU A 12 -9.510 1.421 1.836 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -8.429 1.111 4.011 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -7.585 2.333 3.032 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -8.644 2.841 4.368 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -10.889 0.821 3.782 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -11.157 2.547 4.124 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -11.797 1.827 2.628 1.00 0.00 H new ATOM 166 N GLN A 13 -9.219 4.898 -0.922 1.00 0.00 N ATOM 167 CA GLN A 13 -9.635 5.936 -1.843 1.00 0.00 C ATOM 168 C GLN A 13 -11.028 5.666 -2.355 1.00 0.00 C ATOM 169 O GLN A 13 -11.257 5.507 -3.552 1.00 0.00 O ATOM 170 CB GLN A 13 -8.677 6.061 -2.997 1.00 0.00 C ATOM 171 CG GLN A 13 -7.445 6.880 -2.660 1.00 0.00 C ATOM 172 CD GLN A 13 -6.916 7.667 -3.842 1.00 0.00 C ATOM 173 OE1 GLN A 13 -7.215 7.357 -4.995 1.00 0.00 O ATOM 174 NE2 GLN A 13 -6.124 8.696 -3.558 1.00 0.00 N ATOM 0 H GLN A 13 -9.134 3.969 -1.335 1.00 0.00 H new ATOM 0 HA GLN A 13 -9.635 6.879 -1.297 1.00 0.00 H new ATOM 0 HB2 GLN A 13 -8.368 5.065 -3.315 1.00 0.00 H new ATOM 0 HB3 GLN A 13 -9.192 6.520 -3.841 1.00 0.00 H new ATOM 0 HG2 GLN A 13 -7.684 7.569 -1.850 1.00 0.00 H new ATOM 0 HG3 GLN A 13 -6.663 6.215 -2.294 1.00 0.00 H new ATOM 0 HE21 GLN A 13 -5.903 8.917 -2.587 1.00 0.00 H new ATOM 0 HE22 GLN A 13 -5.737 9.265 -4.311 1.00 0.00 H new ATOM 183 N GLU A 14 -11.930 5.610 -1.407 1.00 0.00 N ATOM 184 CA GLU A 14 -13.347 5.351 -1.653 1.00 0.00 C ATOM 185 C GLU A 14 -13.645 5.147 -3.125 1.00 0.00 C ATOM 186 O GLU A 14 -13.314 5.975 -3.974 1.00 0.00 O ATOM 187 CB GLU A 14 -14.220 6.477 -1.117 1.00 0.00 C ATOM 188 CG GLU A 14 -15.712 6.205 -1.266 1.00 0.00 C ATOM 189 CD GLU A 14 -16.522 7.476 -1.432 1.00 0.00 C ATOM 190 OE1 GLU A 14 -16.604 8.259 -0.463 1.00 0.00 O ATOM 191 OE2 GLU A 14 -17.072 7.689 -2.532 1.00 0.00 O ATOM 0 H GLU A 14 -11.707 5.744 -0.421 1.00 0.00 H new ATOM 0 HA GLU A 14 -13.582 4.429 -1.122 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -13.990 6.636 -0.063 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -13.972 7.400 -1.640 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -15.876 5.559 -2.129 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -16.068 5.663 -0.390 1.00 0.00 H new ATOM 198 N ASN A 15 -14.293 4.039 -3.398 1.00 0.00 N ATOM 199 CA ASN A 15 -14.678 3.674 -4.747 1.00 0.00 C ATOM 200 C ASN A 15 -15.583 4.732 -5.358 1.00 0.00 C ATOM 201 O ASN A 15 -16.722 4.908 -4.924 1.00 0.00 O ATOM 202 CB ASN A 15 -15.393 2.340 -4.728 1.00 0.00 C ATOM 203 CG ASN A 15 -14.774 1.335 -5.665 1.00 0.00 C ATOM 204 OD1 ASN A 15 -15.372 0.158 -5.719 1.00 0.00 O flip ATOM 205 ND2 ASN A 15 -13.777 1.612 -6.331 1.00 0.00 N flip ATOM 0 H ASN A 15 -14.571 3.360 -2.689 1.00 0.00 H new ATOM 0 HA ASN A 15 -13.777 3.599 -5.355 1.00 0.00 H new ATOM 0 HB2 ASN A 15 -15.381 1.940 -3.714 1.00 0.00 H new ATOM 0 HB3 ASN A 15 -16.438 2.489 -5.000 1.00 0.00 H new ATOM 0 HD21 ASN A 15 -13.352 2.536 -6.253 1.00 0.00 H new ATOM 0 HD22 ASN A 15 -13.375 0.918 -6.961 1.00 0.00 H new ATOM 212 N PRO A 16 -15.097 5.449 -6.378 1.00 0.00 N ATOM 213 CA PRO A 16 -15.880 6.485 -7.041 1.00 0.00 C ATOM 214 C PRO A 16 -16.859 5.901 -8.049 1.00 0.00 C ATOM 215 O PRO A 16 -17.298 6.583 -8.975 1.00 0.00 O ATOM 216 CB PRO A 16 -14.814 7.323 -7.739 1.00 0.00 C ATOM 217 CG PRO A 16 -13.726 6.353 -8.055 1.00 0.00 C ATOM 218 CD PRO A 16 -13.753 5.307 -6.967 1.00 0.00 C ATOM 0 HA PRO A 16 -16.499 7.054 -6.347 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -15.205 7.790 -8.643 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -14.455 8.126 -7.095 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -13.884 5.899 -9.033 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -12.758 6.853 -8.088 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -13.596 4.306 -7.370 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -12.971 5.479 -6.227 1.00 0.00 H new ATOM 226 N PHE A 17 -17.201 4.634 -7.853 1.00 0.00 N ATOM 227 CA PHE A 17 -18.133 3.947 -8.730 1.00 0.00 C ATOM 228 C PHE A 17 -19.269 3.340 -7.930 1.00 0.00 C ATOM 229 O PHE A 17 -20.442 3.631 -8.160 1.00 0.00 O ATOM 230 CB PHE A 17 -17.432 2.830 -9.497 1.00 0.00 C ATOM 231 CG PHE A 17 -18.326 2.191 -10.513 1.00 0.00 C ATOM 232 CD1 PHE A 17 -19.219 1.198 -10.145 1.00 0.00 C ATOM 233 CD2 PHE A 17 -18.288 2.601 -11.832 1.00 0.00 C ATOM 234 CE1 PHE A 17 -20.057 0.622 -11.082 1.00 0.00 C ATOM 235 CE2 PHE A 17 -19.124 2.033 -12.774 1.00 0.00 C ATOM 236 CZ PHE A 17 -20.010 1.042 -12.399 1.00 0.00 C ATOM 0 H PHE A 17 -16.843 4.061 -7.089 1.00 0.00 H new ATOM 0 HA PHE A 17 -18.526 4.683 -9.432 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -16.550 3.232 -9.995 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -17.084 2.073 -8.795 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -19.261 0.871 -9.117 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -17.596 3.375 -12.130 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -20.747 -0.154 -10.786 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -19.085 2.363 -13.802 1.00 0.00 H new ATOM 0 HZ PHE A 17 -20.665 0.596 -13.133 1.00 0.00 H new ATOM 246 N PHE A 18 -18.897 2.484 -6.993 1.00 0.00 N ATOM 247 CA PHE A 18 -19.860 1.806 -6.144 1.00 0.00 C ATOM 248 C PHE A 18 -20.567 2.801 -5.239 1.00 0.00 C ATOM 249 O PHE A 18 -21.677 2.548 -4.771 1.00 0.00 O ATOM 250 CB PHE A 18 -19.153 0.750 -5.302 1.00 0.00 C ATOM 251 CG PHE A 18 -19.964 -0.495 -5.079 1.00 0.00 C ATOM 252 CD1 PHE A 18 -20.042 -1.468 -6.061 1.00 0.00 C ATOM 253 CD2 PHE A 18 -20.644 -0.693 -3.888 1.00 0.00 C ATOM 254 CE1 PHE A 18 -20.786 -2.617 -5.860 1.00 0.00 C ATOM 255 CE2 PHE A 18 -21.388 -1.838 -3.680 1.00 0.00 C ATOM 256 CZ PHE A 18 -21.460 -2.801 -4.668 1.00 0.00 C ATOM 0 H PHE A 18 -17.925 2.241 -6.801 1.00 0.00 H new ATOM 0 HA PHE A 18 -20.604 1.323 -6.777 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -18.216 0.479 -5.789 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -18.896 1.183 -4.335 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -19.516 -1.328 -6.994 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -20.592 0.057 -3.113 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -20.840 -3.369 -6.634 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -21.913 -1.980 -2.747 1.00 0.00 H new ATOM 0 HZ PHE A 18 -22.042 -3.696 -4.509 1.00 0.00 H new ATOM 266 N SER A 19 -19.917 3.934 -4.996 1.00 0.00 N ATOM 267 CA SER A 19 -20.492 4.963 -4.146 1.00 0.00 C ATOM 268 C SER A 19 -21.997 5.013 -4.335 1.00 0.00 C ATOM 269 O SER A 19 -22.498 5.538 -5.330 1.00 0.00 O ATOM 270 CB SER A 19 -19.875 6.322 -4.447 1.00 0.00 C ATOM 271 OG SER A 19 -20.132 6.719 -5.783 1.00 0.00 O ATOM 0 H SER A 19 -18.997 4.160 -5.374 1.00 0.00 H new ATOM 0 HA SER A 19 -20.274 4.714 -3.108 1.00 0.00 H new ATOM 0 HB2 SER A 19 -20.277 7.067 -3.760 1.00 0.00 H new ATOM 0 HB3 SER A 19 -18.799 6.281 -4.278 1.00 0.00 H new ATOM 0 HG SER A 19 -21.026 6.417 -6.048 1.00 0.00 H new ATOM 277 N GLN A 20 -22.705 4.447 -3.377 1.00 0.00 N ATOM 278 CA GLN A 20 -24.159 4.398 -3.423 1.00 0.00 C ATOM 279 C GLN A 20 -24.767 4.972 -2.154 1.00 0.00 C ATOM 280 O GLN A 20 -24.136 4.974 -1.097 1.00 0.00 O ATOM 281 CB GLN A 20 -24.635 2.956 -3.626 1.00 0.00 C ATOM 282 CG GLN A 20 -24.294 2.024 -2.473 1.00 0.00 C ATOM 283 CD GLN A 20 -25.049 0.709 -2.551 1.00 0.00 C ATOM 284 OE1 GLN A 20 -24.451 -0.354 -2.022 1.00 0.00 O flip ATOM 285 NE2 GLN A 20 -26.156 0.648 -3.084 1.00 0.00 N flip ATOM 0 H GLN A 20 -22.296 4.011 -2.551 1.00 0.00 H new ATOM 0 HA GLN A 20 -24.490 5.006 -4.265 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -25.715 2.958 -3.771 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -24.191 2.563 -4.541 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -23.222 1.825 -2.474 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -24.526 2.518 -1.529 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -26.579 1.488 -3.478 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -26.650 -0.243 -3.132 1.00 0.00 H new ATOM 294 N PRO A 21 -26.011 5.464 -2.248 1.00 0.00 N ATOM 295 CA PRO A 21 -26.727 6.044 -1.110 1.00 0.00 C ATOM 296 C PRO A 21 -26.726 5.115 0.099 1.00 0.00 C ATOM 297 O PRO A 21 -27.752 4.531 0.449 1.00 0.00 O ATOM 298 CB PRO A 21 -28.160 6.243 -1.634 1.00 0.00 C ATOM 299 CG PRO A 21 -28.221 5.509 -2.935 1.00 0.00 C ATOM 300 CD PRO A 21 -26.820 5.491 -3.470 1.00 0.00 C ATOM 0 HA PRO A 21 -26.261 6.968 -0.767 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -28.893 5.851 -0.929 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -28.383 7.301 -1.771 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -28.597 4.496 -2.793 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -28.897 6.005 -3.631 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -26.637 4.618 -4.097 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -26.607 6.370 -4.078 1.00 0.00 H new ATOM 308 N GLY A 22 -25.564 4.979 0.728 1.00 0.00 N ATOM 309 CA GLY A 22 -25.444 4.118 1.887 1.00 0.00 C ATOM 310 C GLY A 22 -24.267 3.168 1.784 1.00 0.00 C ATOM 311 O GLY A 22 -24.111 2.275 2.617 1.00 0.00 O ATOM 0 H GLY A 22 -24.702 5.451 0.454 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -25.335 4.731 2.782 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -26.362 3.543 2.005 1.00 0.00 H new ATOM 315 N ALA A 23 -23.433 3.356 0.763 1.00 0.00 N ATOM 316 CA ALA A 23 -22.269 2.498 0.573 1.00 0.00 C ATOM 317 C ALA A 23 -21.262 3.104 -0.380 1.00 0.00 C ATOM 318 O ALA A 23 -21.422 3.079 -1.601 1.00 0.00 O ATOM 319 CB ALA A 23 -22.694 1.121 0.094 1.00 0.00 C ATOM 0 H ALA A 23 -23.541 4.088 0.061 1.00 0.00 H new ATOM 0 HA ALA A 23 -21.779 2.400 1.542 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -21.812 0.495 -0.042 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -23.352 0.665 0.834 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -23.224 1.213 -0.854 1.00 0.00 H new ATOM 325 N PRO A 24 -20.209 3.667 0.203 1.00 0.00 N ATOM 326 CA PRO A 24 -19.128 4.318 -0.494 1.00 0.00 C ATOM 327 C PRO A 24 -17.872 3.466 -0.533 1.00 0.00 C ATOM 328 O PRO A 24 -16.913 3.712 0.197 1.00 0.00 O ATOM 329 CB PRO A 24 -18.934 5.541 0.394 1.00 0.00 C ATOM 330 CG PRO A 24 -19.322 5.091 1.781 1.00 0.00 C ATOM 331 CD PRO A 24 -19.988 3.750 1.641 1.00 0.00 C ATOM 0 HA PRO A 24 -19.334 4.530 -1.543 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -17.901 5.887 0.367 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -19.557 6.372 0.061 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -18.444 5.020 2.423 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -19.998 5.810 2.244 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -19.354 2.940 2.003 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -20.922 3.698 2.201 1.00 0.00 H new ATOM 339 N ILE A 25 -17.904 2.457 -1.388 1.00 0.00 N ATOM 340 CA ILE A 25 -16.809 1.538 -1.556 1.00 0.00 C ATOM 341 C ILE A 25 -15.447 2.213 -1.524 1.00 0.00 C ATOM 342 O ILE A 25 -15.344 3.415 -1.289 1.00 0.00 O ATOM 343 CB ILE A 25 -17.008 0.762 -2.845 1.00 0.00 C ATOM 344 CG1 ILE A 25 -18.292 -0.010 -2.714 1.00 0.00 C ATOM 345 CG2 ILE A 25 -15.856 -0.194 -3.056 1.00 0.00 C ATOM 346 CD1 ILE A 25 -18.335 -0.782 -1.429 1.00 0.00 C ATOM 0 H ILE A 25 -18.704 2.258 -1.988 1.00 0.00 H new ATOM 0 HA ILE A 25 -16.814 0.856 -0.706 1.00 0.00 H new ATOM 0 HB ILE A 25 -17.050 1.440 -3.697 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -19.138 0.677 -2.757 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -18.395 -0.695 -3.556 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -16.007 -0.747 -3.983 1.00 0.00 H new ATOM 0 HG22 ILE A 25 -14.924 0.367 -3.116 1.00 0.00 H new ATOM 0 HG23 ILE A 25 -15.806 -0.893 -2.221 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -19.276 -1.329 -1.365 1.00 0.00 H new ATOM 0 HD12 ILE A 25 -17.503 -1.486 -1.399 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -18.258 -0.093 -0.588 1.00 0.00 H new ATOM 358 N LEU A 26 -14.395 1.409 -1.672 1.00 0.00 N ATOM 359 CA LEU A 26 -13.039 1.906 -1.556 1.00 0.00 C ATOM 360 C LEU A 26 -12.036 1.152 -2.384 1.00 0.00 C ATOM 361 O LEU A 26 -12.352 0.488 -3.365 1.00 0.00 O ATOM 362 CB LEU A 26 -12.683 1.749 -0.105 1.00 0.00 C ATOM 363 CG LEU A 26 -13.907 1.410 0.724 1.00 0.00 C ATOM 364 CD1 LEU A 26 -13.559 0.492 1.871 1.00 0.00 C ATOM 365 CD2 LEU A 26 -14.584 2.676 1.230 1.00 0.00 C ATOM 0 H LEU A 26 -14.463 0.411 -1.872 1.00 0.00 H new ATOM 0 HA LEU A 26 -13.005 2.933 -1.919 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -11.936 0.963 0.006 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -12.234 2.671 0.264 1.00 0.00 H new ATOM 0 HG LEU A 26 -14.608 0.881 0.079 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -14.459 0.269 2.445 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -13.139 -0.435 1.481 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -12.828 0.978 2.517 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -15.459 2.409 1.822 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -13.886 3.240 1.849 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -14.892 3.287 0.382 1.00 0.00 H new ATOM 377 N GLN A 27 -10.810 1.284 -1.942 1.00 0.00 N ATOM 378 CA GLN A 27 -9.679 0.636 -2.584 1.00 0.00 C ATOM 379 C GLN A 27 -8.376 1.317 -2.189 1.00 0.00 C ATOM 380 O GLN A 27 -7.889 2.212 -2.879 1.00 0.00 O ATOM 381 CB GLN A 27 -9.856 0.638 -4.100 1.00 0.00 C ATOM 382 CG GLN A 27 -8.550 0.502 -4.865 1.00 0.00 C ATOM 383 CD GLN A 27 -8.676 -0.388 -6.087 1.00 0.00 C ATOM 384 OE1 GLN A 27 -8.815 0.095 -7.210 1.00 0.00 O ATOM 385 NE2 GLN A 27 -8.629 -1.698 -5.872 1.00 0.00 N ATOM 0 H GLN A 27 -10.561 1.843 -1.126 1.00 0.00 H new ATOM 0 HA GLN A 27 -9.635 -0.399 -2.246 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -10.519 -0.180 -4.381 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -10.348 1.564 -4.399 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -8.210 1.491 -5.174 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -7.786 0.096 -4.202 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -8.512 -2.055 -4.924 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -8.709 -2.347 -6.655 1.00 0.00 H new ATOM 394 N CYS A 28 -7.833 0.880 -1.060 1.00 0.00 N ATOM 395 CA CYS A 28 -6.593 1.427 -0.526 1.00 0.00 C ATOM 396 C CYS A 28 -5.728 2.015 -1.637 1.00 0.00 C ATOM 397 O CYS A 28 -5.231 1.285 -2.495 1.00 0.00 O ATOM 398 CB CYS A 28 -5.802 0.345 0.214 1.00 0.00 C ATOM 399 SG CYS A 28 -5.144 0.880 1.827 1.00 0.00 S ATOM 0 H CYS A 28 -8.239 0.138 -0.490 1.00 0.00 H new ATOM 0 HA CYS A 28 -6.858 2.222 0.171 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -6.446 -0.522 0.365 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -4.973 0.021 -0.415 1.00 0.00 H new ATOM 404 N MET A 29 -5.546 3.330 -1.620 1.00 0.00 N ATOM 405 CA MET A 29 -4.732 3.990 -2.636 1.00 0.00 C ATOM 406 C MET A 29 -3.818 5.039 -2.014 1.00 0.00 C ATOM 407 O MET A 29 -4.282 6.035 -1.462 1.00 0.00 O ATOM 408 CB MET A 29 -5.622 4.633 -3.701 1.00 0.00 C ATOM 409 CG MET A 29 -5.696 3.837 -4.994 1.00 0.00 C ATOM 410 SD MET A 29 -4.547 4.438 -6.247 1.00 0.00 S ATOM 411 CE MET A 29 -2.998 3.786 -5.627 1.00 0.00 C ATOM 0 H MET A 29 -5.946 3.956 -0.921 1.00 0.00 H new ATOM 0 HA MET A 29 -4.108 3.231 -3.108 1.00 0.00 H new ATOM 0 HB2 MET A 29 -6.628 4.751 -3.299 1.00 0.00 H new ATOM 0 HB3 MET A 29 -5.247 5.633 -3.921 1.00 0.00 H new ATOM 0 HG2 MET A 29 -5.482 2.789 -4.784 1.00 0.00 H new ATOM 0 HG3 MET A 29 -6.712 3.883 -5.386 1.00 0.00 H new ATOM 0 HE1 MET A 29 -2.209 3.966 -6.357 1.00 0.00 H new ATOM 0 HE2 MET A 29 -2.745 4.280 -4.689 1.00 0.00 H new ATOM 0 HE3 MET A 29 -3.097 2.714 -5.457 1.00 0.00 H new ATOM 874 N CYS A 59 2.885 -3.971 1.819 1.00 0.00 N ATOM 875 CA CYS A 59 1.929 -3.283 0.960 1.00 0.00 C ATOM 876 C CYS A 59 0.567 -3.184 1.638 1.00 0.00 C ATOM 877 O CYS A 59 0.211 -4.027 2.460 1.00 0.00 O ATOM 878 CB CYS A 59 1.795 -4.010 -0.381 1.00 0.00 C ATOM 879 SG CYS A 59 0.452 -5.241 -0.435 1.00 0.00 S ATOM 0 HA CYS A 59 2.301 -2.274 0.779 1.00 0.00 H new ATOM 0 HB2 CYS A 59 1.628 -3.272 -1.166 1.00 0.00 H new ATOM 0 HB3 CYS A 59 2.738 -4.508 -0.607 1.00 0.00 H new ATOM 0 HG CYS A 59 0.421 -5.798 -1.609 1.00 0.00 H new ATOM 884 N CYS A 60 -0.190 -2.153 1.285 1.00 0.00 N ATOM 885 CA CYS A 60 -1.512 -1.948 1.860 1.00 0.00 C ATOM 886 C CYS A 60 -2.511 -2.955 1.300 1.00 0.00 C ATOM 887 O CYS A 60 -2.823 -2.933 0.110 1.00 0.00 O ATOM 888 CB CYS A 60 -1.999 -0.527 1.574 1.00 0.00 C ATOM 889 SG CYS A 60 -1.068 0.771 2.450 1.00 0.00 S ATOM 0 H CYS A 60 0.089 -1.447 0.604 1.00 0.00 H new ATOM 0 HA CYS A 60 -1.437 -2.094 2.938 1.00 0.00 H new ATOM 0 HB2 CYS A 60 -1.937 -0.342 0.502 1.00 0.00 H new ATOM 0 HB3 CYS A 60 -3.051 -0.453 1.850 1.00 0.00 H new ATOM 894 N VAL A 61 -3.015 -3.830 2.164 1.00 0.00 N ATOM 895 CA VAL A 61 -3.987 -4.835 1.747 1.00 0.00 C ATOM 896 C VAL A 61 -5.181 -4.859 2.691 1.00 0.00 C ATOM 897 O VAL A 61 -5.570 -5.912 3.193 1.00 0.00 O ATOM 898 CB VAL A 61 -3.363 -6.242 1.679 1.00 0.00 C ATOM 899 CG1 VAL A 61 -2.853 -6.529 0.276 1.00 0.00 C ATOM 900 CG2 VAL A 61 -2.244 -6.381 2.699 1.00 0.00 C ATOM 0 H VAL A 61 -2.768 -3.864 3.153 1.00 0.00 H new ATOM 0 HA VAL A 61 -4.320 -4.556 0.747 1.00 0.00 H new ATOM 0 HB VAL A 61 -4.134 -6.974 1.920 1.00 0.00 H new ATOM 0 HG11 VAL A 61 -2.415 -7.527 0.245 1.00 0.00 H new ATOM 0 HG12 VAL A 61 -3.681 -6.474 -0.431 1.00 0.00 H new ATOM 0 HG13 VAL A 61 -2.096 -5.792 0.006 1.00 0.00 H new ATOM 0 HG21 VAL A 61 -1.816 -7.381 2.635 1.00 0.00 H new ATOM 0 HG22 VAL A 61 -1.470 -5.641 2.493 1.00 0.00 H new ATOM 0 HG23 VAL A 61 -2.643 -6.220 3.701 1.00 0.00 H new ATOM 910 N ALA A 62 -5.754 -3.684 2.919 1.00 0.00 N ATOM 911 CA ALA A 62 -6.909 -3.540 3.799 1.00 0.00 C ATOM 912 C ALA A 62 -6.838 -4.490 4.988 1.00 0.00 C ATOM 913 O ALA A 62 -7.057 -5.693 4.850 1.00 0.00 O ATOM 914 CB ALA A 62 -8.200 -3.767 3.030 1.00 0.00 C ATOM 0 H ALA A 62 -5.435 -2.809 2.503 1.00 0.00 H new ATOM 0 HA ALA A 62 -6.896 -2.520 4.184 1.00 0.00 H new ATOM 0 HB1 ALA A 62 -9.049 -3.655 3.704 1.00 0.00 H new ATOM 0 HB2 ALA A 62 -8.277 -3.036 2.225 1.00 0.00 H new ATOM 0 HB3 ALA A 62 -8.201 -4.772 2.609 1.00 0.00 H new ATOM 920 N LYS A 63 -6.567 -3.935 6.163 1.00 0.00 N ATOM 921 CA LYS A 63 -6.507 -4.725 7.379 1.00 0.00 C ATOM 922 C LYS A 63 -7.814 -5.480 7.535 1.00 0.00 C ATOM 923 O LYS A 63 -7.841 -6.656 7.895 1.00 0.00 O ATOM 924 CB LYS A 63 -6.278 -3.813 8.582 1.00 0.00 C ATOM 925 CG LYS A 63 -5.986 -4.563 9.868 1.00 0.00 C ATOM 926 CD LYS A 63 -6.495 -3.798 11.077 1.00 0.00 C ATOM 927 CE LYS A 63 -5.352 -3.321 11.958 1.00 0.00 C ATOM 928 NZ LYS A 63 -4.325 -2.570 11.184 1.00 0.00 N ATOM 0 H LYS A 63 -6.386 -2.940 6.296 1.00 0.00 H new ATOM 0 HA LYS A 63 -5.680 -5.433 7.321 1.00 0.00 H new ATOM 0 HB2 LYS A 63 -5.446 -3.143 8.366 1.00 0.00 H new ATOM 0 HB3 LYS A 63 -7.160 -3.190 8.727 1.00 0.00 H new ATOM 0 HG2 LYS A 63 -6.454 -5.547 9.833 1.00 0.00 H new ATOM 0 HG3 LYS A 63 -4.912 -4.725 9.962 1.00 0.00 H new ATOM 0 HD2 LYS A 63 -7.082 -2.941 10.746 1.00 0.00 H new ATOM 0 HD3 LYS A 63 -7.161 -4.436 11.658 1.00 0.00 H new ATOM 0 HE2 LYS A 63 -5.746 -2.684 12.750 1.00 0.00 H new ATOM 0 HE3 LYS A 63 -4.885 -4.179 12.442 1.00 0.00 H new ATOM 0 HZ1 LYS A 63 -3.851 -1.886 11.808 1.00 0.00 H new ATOM 0 HZ2 LYS A 63 -3.622 -3.235 10.803 1.00 0.00 H new ATOM 0 HZ3 LYS A 63 -4.783 -2.063 10.400 1.00 0.00 H new ATOM 942 N SER A 64 -8.896 -4.780 7.223 1.00 0.00 N ATOM 943 CA SER A 64 -10.232 -5.348 7.280 1.00 0.00 C ATOM 944 C SER A 64 -11.016 -4.907 6.054 1.00 0.00 C ATOM 945 O SER A 64 -11.267 -3.720 5.864 1.00 0.00 O ATOM 946 CB SER A 64 -10.955 -4.922 8.558 1.00 0.00 C ATOM 947 OG SER A 64 -10.421 -5.582 9.692 1.00 0.00 O ATOM 0 H SER A 64 -8.871 -3.805 6.924 1.00 0.00 H new ATOM 0 HA SER A 64 -10.154 -6.435 7.291 1.00 0.00 H new ATOM 0 HB2 SER A 64 -10.867 -3.843 8.687 1.00 0.00 H new ATOM 0 HB3 SER A 64 -12.018 -5.147 8.470 1.00 0.00 H new ATOM 0 HG SER A 64 -10.900 -5.290 10.496 1.00 0.00 H new ATOM 953 N TYR A 65 -11.364 -5.864 5.210 1.00 0.00 N ATOM 954 CA TYR A 65 -12.081 -5.572 3.974 1.00 0.00 C ATOM 955 C TYR A 65 -13.533 -6.003 4.030 1.00 0.00 C ATOM 956 O TYR A 65 -13.885 -6.951 4.734 1.00 0.00 O ATOM 957 CB TYR A 65 -11.422 -6.318 2.817 1.00 0.00 C ATOM 958 CG TYR A 65 -11.009 -7.725 3.185 1.00 0.00 C ATOM 959 CD1 TYR A 65 -11.958 -8.729 3.328 1.00 0.00 C ATOM 960 CD2 TYR A 65 -9.675 -8.047 3.396 1.00 0.00 C ATOM 961 CE1 TYR A 65 -11.589 -10.015 3.670 1.00 0.00 C ATOM 962 CE2 TYR A 65 -9.298 -9.332 3.737 1.00 0.00 C ATOM 963 CZ TYR A 65 -10.259 -10.312 3.873 1.00 0.00 C ATOM 964 OH TYR A 65 -9.889 -11.593 4.212 1.00 0.00 O ATOM 0 H TYR A 65 -11.162 -6.853 5.356 1.00 0.00 H new ATOM 0 HA TYR A 65 -12.043 -4.492 3.834 1.00 0.00 H new ATOM 0 HB2 TYR A 65 -12.113 -6.356 1.975 1.00 0.00 H new ATOM 0 HB3 TYR A 65 -10.545 -5.762 2.485 1.00 0.00 H new ATOM 0 HD1 TYR A 65 -13.001 -8.500 3.169 1.00 0.00 H new ATOM 0 HD2 TYR A 65 -8.920 -7.281 3.292 1.00 0.00 H new ATOM 0 HE1 TYR A 65 -12.339 -10.784 3.778 1.00 0.00 H new ATOM 0 HE2 TYR A 65 -8.256 -9.568 3.896 1.00 0.00 H new ATOM 0 HH TYR A 65 -8.916 -11.635 4.318 1.00 0.00 H new ATOM 974 N ASN A 66 -14.363 -5.352 3.223 1.00 0.00 N ATOM 975 CA ASN A 66 -15.762 -5.740 3.135 1.00 0.00 C ATOM 976 C ASN A 66 -16.077 -5.954 1.677 1.00 0.00 C ATOM 977 O ASN A 66 -17.207 -5.800 1.214 1.00 0.00 O ATOM 978 CB ASN A 66 -16.686 -4.694 3.756 1.00 0.00 C ATOM 979 CG ASN A 66 -17.606 -5.282 4.807 1.00 0.00 C ATOM 980 OD1 ASN A 66 -17.169 -5.655 5.895 1.00 0.00 O ATOM 981 ND2 ASN A 66 -18.892 -5.367 4.484 1.00 0.00 N ATOM 0 H ASN A 66 -14.096 -4.566 2.630 1.00 0.00 H new ATOM 0 HA ASN A 66 -15.929 -6.656 3.701 1.00 0.00 H new ATOM 0 HB2 ASN A 66 -16.085 -3.904 4.205 1.00 0.00 H new ATOM 0 HB3 ASN A 66 -17.285 -4.232 2.971 1.00 0.00 H new ATOM 0 HD21 ASN A 66 -19.561 -5.754 5.150 1.00 0.00 H new ATOM 0 HD22 ASN A 66 -19.211 -5.045 3.570 1.00 0.00 H new ATOM 988 N ARG A 67 -15.010 -6.296 0.985 1.00 0.00 N ATOM 989 CA ARG A 67 -15.011 -6.548 -0.448 1.00 0.00 C ATOM 990 C ARG A 67 -16.396 -6.397 -1.053 1.00 0.00 C ATOM 991 O ARG A 67 -17.359 -7.038 -0.630 1.00 0.00 O ATOM 992 CB ARG A 67 -14.443 -7.930 -0.732 1.00 0.00 C ATOM 993 CG ARG A 67 -13.462 -7.963 -1.892 1.00 0.00 C ATOM 994 CD ARG A 67 -14.169 -8.212 -3.213 1.00 0.00 C ATOM 995 NE ARG A 67 -14.948 -9.448 -3.196 1.00 0.00 N ATOM 996 CZ ARG A 67 -14.686 -10.505 -3.964 1.00 0.00 C ATOM 997 NH1 ARG A 67 -13.658 -10.489 -4.803 1.00 0.00 N ATOM 998 NH2 ARG A 67 -15.453 -11.583 -3.889 1.00 0.00 N ATOM 0 H ARG A 67 -14.091 -6.410 1.412 1.00 0.00 H new ATOM 0 HA ARG A 67 -14.377 -5.798 -0.920 1.00 0.00 H new ATOM 0 HB2 ARG A 67 -13.944 -8.299 0.164 1.00 0.00 H new ATOM 0 HB3 ARG A 67 -15.265 -8.614 -0.944 1.00 0.00 H new ATOM 0 HG2 ARG A 67 -12.922 -7.017 -1.940 1.00 0.00 H new ATOM 0 HG3 ARG A 67 -12.722 -8.745 -1.722 1.00 0.00 H new ATOM 0 HD2 ARG A 67 -14.827 -7.372 -3.435 1.00 0.00 H new ATOM 0 HD3 ARG A 67 -13.432 -8.260 -4.015 1.00 0.00 H new ATOM 0 HE ARG A 67 -15.741 -9.505 -2.557 1.00 0.00 H new ATOM 0 HH11 ARG A 67 -13.062 -9.664 -4.863 1.00 0.00 H new ATOM 0 HH12 ARG A 67 -13.464 -11.302 -5.387 1.00 0.00 H new ATOM 0 HH21 ARG A 67 -16.243 -11.603 -3.244 1.00 0.00 H new ATOM 0 HH22 ARG A 67 -15.254 -12.393 -4.476 1.00 0.00 H new ATOM 1012 N VAL A 68 -16.473 -5.535 -2.050 1.00 0.00 N ATOM 1013 CA VAL A 68 -17.721 -5.260 -2.743 1.00 0.00 C ATOM 1014 C VAL A 68 -17.536 -5.356 -4.247 1.00 0.00 C ATOM 1015 O VAL A 68 -18.011 -4.506 -5.000 1.00 0.00 O ATOM 1016 CB VAL A 68 -18.266 -3.861 -2.382 1.00 0.00 C ATOM 1017 CG1 VAL A 68 -18.091 -3.583 -0.897 1.00 0.00 C ATOM 1018 CG2 VAL A 68 -17.576 -2.779 -3.205 1.00 0.00 C ATOM 0 H VAL A 68 -15.675 -5.006 -2.403 1.00 0.00 H new ATOM 0 HA VAL A 68 -18.442 -6.011 -2.421 1.00 0.00 H new ATOM 0 HB VAL A 68 -19.330 -3.845 -2.616 1.00 0.00 H new ATOM 0 HG11 VAL A 68 -18.481 -2.592 -0.664 1.00 0.00 H new ATOM 0 HG12 VAL A 68 -18.634 -4.332 -0.320 1.00 0.00 H new ATOM 0 HG13 VAL A 68 -17.032 -3.625 -0.641 1.00 0.00 H new ATOM 0 HG21 VAL A 68 -17.977 -1.803 -2.932 1.00 0.00 H new ATOM 0 HG22 VAL A 68 -16.504 -2.799 -3.007 1.00 0.00 H new ATOM 0 HG23 VAL A 68 -17.752 -2.960 -4.265 1.00 0.00 H new ATOM 1028 N THR A 69 -16.839 -6.401 -4.668 1.00 0.00 N ATOM 1029 CA THR A 69 -16.568 -6.632 -6.081 1.00 0.00 C ATOM 1030 C THR A 69 -17.462 -5.771 -6.956 1.00 0.00 C ATOM 1031 O THR A 69 -18.686 -5.885 -6.911 1.00 0.00 O ATOM 1032 CB THR A 69 -16.780 -8.096 -6.445 1.00 0.00 C ATOM 1033 OG1 THR A 69 -15.816 -8.920 -5.816 1.00 0.00 O ATOM 1034 CG2 THR A 69 -16.697 -8.336 -7.935 1.00 0.00 C ATOM 0 H THR A 69 -16.448 -7.108 -4.046 1.00 0.00 H new ATOM 0 HA THR A 69 -15.526 -6.364 -6.257 1.00 0.00 H new ATOM 0 HB THR A 69 -17.782 -8.348 -6.099 1.00 0.00 H new ATOM 0 HG1 THR A 69 -14.918 -8.641 -6.091 1.00 0.00 H new ATOM 0 HG21 THR A 69 -16.855 -9.394 -8.142 1.00 0.00 H new ATOM 0 HG22 THR A 69 -17.463 -7.749 -8.441 1.00 0.00 H new ATOM 0 HG23 THR A 69 -15.713 -8.038 -8.297 1.00 0.00 H new ATOM 1042 N VAL A 70 -16.849 -4.910 -7.748 1.00 0.00 N ATOM 1043 CA VAL A 70 -17.609 -4.035 -8.628 1.00 0.00 C ATOM 1044 C VAL A 70 -17.313 -4.280 -10.084 1.00 0.00 C ATOM 1045 O VAL A 70 -16.729 -5.293 -10.466 1.00 0.00 O ATOM 1046 CB VAL A 70 -17.381 -2.545 -8.342 1.00 0.00 C ATOM 1047 CG1 VAL A 70 -17.476 -2.265 -6.852 1.00 0.00 C ATOM 1048 CG2 VAL A 70 -16.047 -2.067 -8.896 1.00 0.00 C ATOM 0 H VAL A 70 -15.837 -4.797 -7.802 1.00 0.00 H new ATOM 0 HA VAL A 70 -18.649 -4.283 -8.417 1.00 0.00 H new ATOM 0 HB VAL A 70 -18.167 -1.987 -8.850 1.00 0.00 H new ATOM 0 HG11 VAL A 70 -17.311 -1.203 -6.670 1.00 0.00 H new ATOM 0 HG12 VAL A 70 -18.466 -2.546 -6.491 1.00 0.00 H new ATOM 0 HG13 VAL A 70 -16.719 -2.845 -6.324 1.00 0.00 H new ATOM 0 HG21 VAL A 70 -15.920 -1.007 -8.675 1.00 0.00 H new ATOM 0 HG22 VAL A 70 -15.238 -2.634 -8.435 1.00 0.00 H new ATOM 0 HG23 VAL A 70 -16.026 -2.217 -9.975 1.00 0.00 H new ATOM 1058 N MET A 71 -17.763 -3.337 -10.888 1.00 0.00 N ATOM 1059 CA MET A 71 -17.609 -3.408 -12.314 1.00 0.00 C ATOM 1060 C MET A 71 -16.360 -4.181 -12.714 1.00 0.00 C ATOM 1061 O MET A 71 -15.295 -4.020 -12.116 1.00 0.00 O ATOM 1062 CB MET A 71 -17.595 -2.012 -12.926 1.00 0.00 C ATOM 1063 CG MET A 71 -18.968 -1.572 -13.396 1.00 0.00 C ATOM 1064 SD MET A 71 -18.901 -0.402 -14.765 1.00 0.00 S ATOM 1065 CE MET A 71 -19.847 -1.283 -16.006 1.00 0.00 C ATOM 0 H MET A 71 -18.246 -2.500 -10.562 1.00 0.00 H new ATOM 0 HA MET A 71 -18.469 -3.952 -12.705 1.00 0.00 H new ATOM 0 HB2 MET A 71 -17.220 -1.300 -12.191 1.00 0.00 H new ATOM 0 HB3 MET A 71 -16.903 -1.994 -13.768 1.00 0.00 H new ATOM 0 HG2 MET A 71 -19.540 -2.448 -13.702 1.00 0.00 H new ATOM 0 HG3 MET A 71 -19.503 -1.117 -12.562 1.00 0.00 H new ATOM 0 HE1 MET A 71 -19.897 -0.686 -16.917 1.00 0.00 H new ATOM 0 HE2 MET A 71 -19.365 -2.236 -16.222 1.00 0.00 H new ATOM 0 HE3 MET A 71 -20.856 -1.463 -15.635 1.00 0.00 H new ATOM 1075 N GLY A 72 -16.502 -5.025 -13.728 1.00 0.00 N ATOM 1076 CA GLY A 72 -15.385 -5.818 -14.195 1.00 0.00 C ATOM 1077 C GLY A 72 -14.923 -6.826 -13.161 1.00 0.00 C ATOM 1078 O GLY A 72 -13.861 -7.432 -13.307 1.00 0.00 O ATOM 0 H GLY A 72 -17.374 -5.174 -14.236 1.00 0.00 H new ATOM 0 HA2 GLY A 72 -15.670 -6.342 -15.107 1.00 0.00 H new ATOM 0 HA3 GLY A 72 -14.556 -5.158 -14.452 1.00 0.00 H new ATOM 1082 N GLY A 73 -15.722 -7.004 -12.112 1.00 0.00 N ATOM 1083 CA GLY A 73 -15.373 -7.943 -11.063 1.00 0.00 C ATOM 1084 C GLY A 73 -14.328 -7.386 -10.118 1.00 0.00 C ATOM 1085 O GLY A 73 -13.498 -8.126 -9.589 1.00 0.00 O ATOM 0 H GLY A 73 -16.605 -6.514 -11.971 1.00 0.00 H new ATOM 0 HA2 GLY A 73 -16.268 -8.203 -10.499 1.00 0.00 H new ATOM 0 HA3 GLY A 73 -15.000 -8.864 -11.512 1.00 0.00 H new ATOM 1089 N PHE A 74 -14.372 -6.077 -9.910 1.00 0.00 N ATOM 1090 CA PHE A 74 -13.428 -5.401 -9.029 1.00 0.00 C ATOM 1091 C PHE A 74 -13.349 -6.085 -7.671 1.00 0.00 C ATOM 1092 O PHE A 74 -14.031 -7.077 -7.417 1.00 0.00 O ATOM 1093 CB PHE A 74 -13.848 -3.945 -8.839 1.00 0.00 C ATOM 1094 CG PHE A 74 -13.156 -2.989 -9.768 1.00 0.00 C ATOM 1095 CD1 PHE A 74 -12.894 -3.345 -11.082 1.00 0.00 C ATOM 1096 CD2 PHE A 74 -12.769 -1.733 -9.328 1.00 0.00 C ATOM 1097 CE1 PHE A 74 -12.259 -2.466 -11.939 1.00 0.00 C ATOM 1098 CE2 PHE A 74 -12.133 -0.850 -10.180 1.00 0.00 C ATOM 1099 CZ PHE A 74 -11.878 -1.217 -11.487 1.00 0.00 C ATOM 0 H PHE A 74 -15.057 -5.458 -10.343 1.00 0.00 H new ATOM 0 HA PHE A 74 -12.444 -5.447 -9.495 1.00 0.00 H new ATOM 0 HB2 PHE A 74 -14.925 -3.865 -8.986 1.00 0.00 H new ATOM 0 HB3 PHE A 74 -13.644 -3.649 -7.810 1.00 0.00 H new ATOM 0 HD1 PHE A 74 -13.189 -4.320 -11.440 1.00 0.00 H new ATOM 0 HD2 PHE A 74 -12.967 -1.441 -8.307 1.00 0.00 H new ATOM 0 HE1 PHE A 74 -12.061 -2.755 -12.961 1.00 0.00 H new ATOM 0 HE2 PHE A 74 -11.836 0.126 -9.824 1.00 0.00 H new ATOM 0 HZ PHE A 74 -11.381 -0.529 -12.155 1.00 0.00 H new ATOM 1109 N LYS A 75 -12.512 -5.533 -6.801 1.00 0.00 N ATOM 1110 CA LYS A 75 -12.333 -6.061 -5.455 1.00 0.00 C ATOM 1111 C LYS A 75 -11.791 -4.977 -4.538 1.00 0.00 C ATOM 1112 O LYS A 75 -10.594 -4.924 -4.256 1.00 0.00 O ATOM 1113 CB LYS A 75 -11.384 -7.261 -5.452 1.00 0.00 C ATOM 1114 CG LYS A 75 -11.031 -7.777 -6.837 1.00 0.00 C ATOM 1115 CD LYS A 75 -10.927 -9.291 -6.849 1.00 0.00 C ATOM 1116 CE LYS A 75 -9.504 -9.759 -6.586 1.00 0.00 C ATOM 1117 NZ LYS A 75 -8.850 -8.980 -5.497 1.00 0.00 N ATOM 0 H LYS A 75 -11.942 -4.713 -7.007 1.00 0.00 H new ATOM 0 HA LYS A 75 -13.306 -6.393 -5.092 1.00 0.00 H new ATOM 0 HB2 LYS A 75 -10.466 -6.983 -4.935 1.00 0.00 H new ATOM 0 HB3 LYS A 75 -11.840 -8.069 -4.880 1.00 0.00 H new ATOM 0 HG2 LYS A 75 -11.789 -7.456 -7.551 1.00 0.00 H new ATOM 0 HG3 LYS A 75 -10.085 -7.342 -7.160 1.00 0.00 H new ATOM 0 HD2 LYS A 75 -11.593 -9.708 -6.093 1.00 0.00 H new ATOM 0 HD3 LYS A 75 -11.263 -9.671 -7.814 1.00 0.00 H new ATOM 0 HE2 LYS A 75 -9.514 -10.816 -6.320 1.00 0.00 H new ATOM 0 HE3 LYS A 75 -8.918 -9.666 -7.500 1.00 0.00 H new ATOM 0 HZ1 LYS A 75 -7.987 -9.472 -5.188 1.00 0.00 H new ATOM 0 HZ2 LYS A 75 -8.602 -8.033 -5.848 1.00 0.00 H new ATOM 0 HZ3 LYS A 75 -9.504 -8.891 -4.693 1.00 0.00 H new ATOM 1131 N VAL A 76 -12.685 -4.114 -4.081 1.00 0.00 N ATOM 1132 CA VAL A 76 -12.317 -3.017 -3.196 1.00 0.00 C ATOM 1133 C VAL A 76 -12.224 -3.479 -1.776 1.00 0.00 C ATOM 1134 O VAL A 76 -12.197 -2.672 -0.847 1.00 0.00 O ATOM 1135 CB VAL A 76 -13.375 -1.910 -3.254 1.00 0.00 C ATOM 1136 CG1 VAL A 76 -13.456 -1.329 -4.657 1.00 0.00 C ATOM 1137 CG2 VAL A 76 -14.703 -2.521 -2.846 1.00 0.00 C ATOM 0 H VAL A 76 -13.678 -4.152 -4.310 1.00 0.00 H new ATOM 0 HA VAL A 76 -11.349 -2.644 -3.530 1.00 0.00 H new ATOM 0 HB VAL A 76 -13.114 -1.095 -2.579 1.00 0.00 H new ATOM 0 HG11 VAL A 76 -14.212 -0.544 -4.683 1.00 0.00 H new ATOM 0 HG12 VAL A 76 -12.488 -0.910 -4.934 1.00 0.00 H new ATOM 0 HG13 VAL A 76 -13.726 -2.116 -5.362 1.00 0.00 H new ATOM 0 HG21 VAL A 76 -15.480 -1.757 -2.877 1.00 0.00 H new ATOM 0 HG22 VAL A 76 -14.959 -3.327 -3.534 1.00 0.00 H new ATOM 0 HG23 VAL A 76 -14.625 -2.918 -1.834 1.00 0.00 H new ATOM 1147 N GLU A 77 -12.199 -4.778 -1.622 1.00 0.00 N ATOM 1148 CA GLU A 77 -12.145 -5.380 -0.298 1.00 0.00 C ATOM 1149 C GLU A 77 -12.785 -4.414 0.678 1.00 0.00 C ATOM 1150 O GLU A 77 -12.312 -4.222 1.795 1.00 0.00 O ATOM 1151 CB GLU A 77 -10.696 -5.665 0.096 1.00 0.00 C ATOM 1152 CG GLU A 77 -10.420 -7.124 0.405 1.00 0.00 C ATOM 1153 CD GLU A 77 -9.890 -7.881 -0.796 1.00 0.00 C ATOM 1154 OE1 GLU A 77 -9.630 -7.238 -1.835 1.00 0.00 O ATOM 1155 OE2 GLU A 77 -9.733 -9.117 -0.699 1.00 0.00 O ATOM 0 H GLU A 77 -12.215 -5.447 -2.392 1.00 0.00 H new ATOM 0 HA GLU A 77 -12.681 -6.329 -0.290 1.00 0.00 H new ATOM 0 HB2 GLU A 77 -10.040 -5.344 -0.713 1.00 0.00 H new ATOM 0 HB3 GLU A 77 -10.442 -5.064 0.969 1.00 0.00 H new ATOM 0 HG2 GLU A 77 -9.698 -7.189 1.219 1.00 0.00 H new ATOM 0 HG3 GLU A 77 -11.338 -7.598 0.753 1.00 0.00 H new ATOM 1162 N ASN A 78 -13.850 -3.783 0.194 1.00 0.00 N ATOM 1163 CA ASN A 78 -14.579 -2.770 0.936 1.00 0.00 C ATOM 1164 C ASN A 78 -13.776 -2.403 2.165 1.00 0.00 C ATOM 1165 O ASN A 78 -14.223 -2.557 3.301 1.00 0.00 O ATOM 1166 CB ASN A 78 -15.950 -3.282 1.324 1.00 0.00 C ATOM 1167 CG ASN A 78 -16.919 -2.169 1.623 1.00 0.00 C ATOM 1168 OD1 ASN A 78 -18.009 -2.098 1.056 1.00 0.00 O ATOM 1169 ND2 ASN A 78 -16.529 -1.293 2.525 1.00 0.00 N ATOM 0 H ASN A 78 -14.232 -3.965 -0.734 1.00 0.00 H new ATOM 0 HA ASN A 78 -14.721 -1.886 0.315 1.00 0.00 H new ATOM 0 HB2 ASN A 78 -16.346 -3.897 0.516 1.00 0.00 H new ATOM 0 HB3 ASN A 78 -15.860 -3.925 2.199 1.00 0.00 H new ATOM 0 HD21 ASN A 78 -17.139 -0.516 2.779 1.00 0.00 H new ATOM 0 HD22 ASN A 78 -15.616 -1.391 2.970 1.00 0.00 H new ATOM 1176 N HIS A 79 -12.552 -1.988 1.906 1.00 0.00 N ATOM 1177 CA HIS A 79 -11.607 -1.668 2.949 1.00 0.00 C ATOM 1178 C HIS A 79 -12.222 -1.002 4.154 1.00 0.00 C ATOM 1179 O HIS A 79 -12.630 0.155 4.134 1.00 0.00 O ATOM 1180 CB HIS A 79 -10.455 -0.843 2.402 1.00 0.00 C ATOM 1181 CG HIS A 79 -9.742 -1.591 1.350 1.00 0.00 C ATOM 1182 ND1 HIS A 79 -10.076 -2.769 0.803 1.00 0.00 N flip ATOM 1183 CD2 HIS A 79 -8.596 -1.178 0.727 1.00 0.00 C flip ATOM 1184 CE1 HIS A 79 -9.145 -3.103 -0.175 1.00 0.00 C flip ATOM 1185 NE2 HIS A 79 -8.274 -2.109 -0.184 1.00 0.00 N flip ATOM 0 H HIS A 79 -12.187 -1.864 0.962 1.00 0.00 H new ATOM 0 HA HIS A 79 -11.226 -2.625 3.305 1.00 0.00 H new ATOM 0 HB2 HIS A 79 -10.832 0.096 1.997 1.00 0.00 H new ATOM 0 HB3 HIS A 79 -9.766 -0.590 3.208 1.00 0.00 H new ATOM 0 HD2 HIS A 79 -8.050 -0.269 0.931 1.00 0.00 H new ATOM 0 HE1 HIS A 79 -9.136 -3.987 -0.795 1.00 0.00 H new ATOM 0 HE2 HIS A 79 -7.464 -2.057 -0.802 1.00 0.00 H new ATOM 1193 N THR A 80 -12.226 -1.760 5.220 1.00 0.00 N ATOM 1194 CA THR A 80 -12.723 -1.293 6.501 1.00 0.00 C ATOM 1195 C THR A 80 -11.537 -0.856 7.349 1.00 0.00 C ATOM 1196 O THR A 80 -11.677 -0.109 8.317 1.00 0.00 O ATOM 1197 CB THR A 80 -13.517 -2.394 7.199 1.00 0.00 C ATOM 1198 OG1 THR A 80 -12.705 -3.093 8.125 1.00 0.00 O ATOM 1199 CG2 THR A 80 -14.092 -3.406 6.234 1.00 0.00 C ATOM 0 H THR A 80 -11.885 -2.721 5.231 1.00 0.00 H new ATOM 0 HA THR A 80 -13.395 -0.448 6.354 1.00 0.00 H new ATOM 0 HB THR A 80 -14.337 -1.886 7.707 1.00 0.00 H new ATOM 0 HG1 THR A 80 -13.259 -3.422 8.863 1.00 0.00 H new ATOM 0 HG21 THR A 80 -14.646 -4.164 6.788 1.00 0.00 H new ATOM 0 HG22 THR A 80 -14.763 -2.904 5.537 1.00 0.00 H new ATOM 0 HG23 THR A 80 -13.283 -3.881 5.680 1.00 0.00 H new ATOM 1207 N ALA A 81 -10.360 -1.328 6.942 1.00 0.00 N ATOM 1208 CA ALA A 81 -9.108 -1.005 7.606 1.00 0.00 C ATOM 1209 C ALA A 81 -7.955 -1.264 6.645 1.00 0.00 C ATOM 1210 O ALA A 81 -8.023 -2.185 5.835 1.00 0.00 O ATOM 1211 CB ALA A 81 -8.949 -1.827 8.877 1.00 0.00 C ATOM 0 H ALA A 81 -10.252 -1.947 6.139 1.00 0.00 H new ATOM 0 HA ALA A 81 -9.108 0.047 7.891 1.00 0.00 H new ATOM 0 HB1 ALA A 81 -8.006 -1.571 9.360 1.00 0.00 H new ATOM 0 HB2 ALA A 81 -9.774 -1.611 9.555 1.00 0.00 H new ATOM 0 HB3 ALA A 81 -8.953 -2.888 8.627 1.00 0.00 H new ATOM 1217 N CYS A 82 -6.907 -0.451 6.715 1.00 0.00 N ATOM 1218 CA CYS A 82 -5.766 -0.622 5.821 1.00 0.00 C ATOM 1219 C CYS A 82 -4.454 -0.681 6.596 1.00 0.00 C ATOM 1220 O CYS A 82 -4.226 0.108 7.513 1.00 0.00 O ATOM 1221 CB CYS A 82 -5.719 0.508 4.790 1.00 0.00 C ATOM 1222 SG CYS A 82 -6.420 0.051 3.170 1.00 0.00 S ATOM 0 H CYS A 82 -6.823 0.324 7.373 1.00 0.00 H new ATOM 0 HA CYS A 82 -5.893 -1.572 5.301 1.00 0.00 H new ATOM 0 HB2 CYS A 82 -6.262 1.368 5.182 1.00 0.00 H new ATOM 0 HB3 CYS A 82 -4.684 0.820 4.653 1.00 0.00 H new ATOM 1227 N HIS A 83 -3.596 -1.624 6.220 1.00 0.00 N ATOM 1228 CA HIS A 83 -2.304 -1.793 6.876 1.00 0.00 C ATOM 1229 C HIS A 83 -1.286 -2.407 5.921 1.00 0.00 C ATOM 1230 O HIS A 83 -1.583 -3.375 5.221 1.00 0.00 O ATOM 1231 CB HIS A 83 -2.448 -2.678 8.115 1.00 0.00 C ATOM 1232 CG HIS A 83 -2.603 -4.130 7.789 1.00 0.00 C ATOM 1233 ND1 HIS A 83 -3.203 -4.741 6.740 1.00 0.00 N flip ATOM 1234 CD2 HIS A 83 -2.106 -5.140 8.586 1.00 0.00 C flip ATOM 1235 CE1 HIS A 83 -3.059 -6.094 6.921 1.00 0.00 C flip ATOM 1236 NE2 HIS A 83 -2.393 -6.309 8.041 1.00 0.00 N flip ATOM 0 H HIS A 83 -3.773 -2.284 5.463 1.00 0.00 H new ATOM 0 HA HIS A 83 -1.949 -0.808 7.179 1.00 0.00 H new ATOM 0 HB2 HIS A 83 -1.572 -2.547 8.751 1.00 0.00 H new ATOM 0 HB3 HIS A 83 -3.312 -2.348 8.691 1.00 0.00 H new ATOM 0 HD2 HIS A 83 -1.567 -4.998 9.511 1.00 0.00 H new ATOM 0 HE1 HIS A 83 -3.430 -6.859 6.255 1.00 0.00 H new ATOM 0 HE2 HIS A 83 -2.143 -7.222 8.421 1.00 0.00 H new ATOM 1245 N CYS A 84 -0.084 -1.840 5.898 1.00 0.00 N ATOM 1246 CA CYS A 84 0.977 -2.338 5.029 1.00 0.00 C ATOM 1247 C CYS A 84 1.389 -3.751 5.433 1.00 0.00 C ATOM 1248 O CYS A 84 1.897 -3.967 6.533 1.00 0.00 O ATOM 1249 CB CYS A 84 2.190 -1.406 5.082 1.00 0.00 C ATOM 1250 SG CYS A 84 2.505 -0.502 3.530 1.00 0.00 S ATOM 0 H CYS A 84 0.180 -1.037 6.470 1.00 0.00 H new ATOM 0 HA CYS A 84 0.595 -2.366 4.009 1.00 0.00 H new ATOM 0 HB2 CYS A 84 2.045 -0.685 5.887 1.00 0.00 H new ATOM 0 HB3 CYS A 84 3.074 -1.992 5.334 1.00 0.00 H new ATOM 0 HG CYS A 84 1.385 -0.030 3.068 1.00 0.00 H new