USER MOD reduce.3.24.130724 H: found=0, std=0, add=289, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 294 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 25 TYR OH : rot 80:sc= -0.0838 USER MOD Set 1.2: A 35 GLN : amide:sc= -2.38! C(o=-2.5!,f=-2.2!) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 THR OG1 : rot 180:sc= -0.446 USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot -37:sc= 0.0946 USER MOD Single : A 24 THR OG1 : rot 180:sc= 0.17 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 ASN : amide:sc= -0.464! C(o=-0.46!,f=-11!) USER MOD Single : A 30 ASN : amide:sc= -4.08! C(o=-4.1!,f=-11!) USER MOD Single : A 32 SER OG : rot -79:sc= 1.26 USER MOD Single : A 34 GLN : amide:sc= -1.32! C(o=-1.3!,f=-7.9!) USER MOD Single : A 37 GLN :FLIP amide:sc= -0.0277 F(o=-1.5!,f=-0.028) USER MOD Single : A 38 CYS SG : rot 180:sc= -0.129 USER MOD Single : A 41 ASN : amide:sc= -0.0142 X(o=-0.014,f=-0.32) USER MOD Single : A 43 THR OG1 : rot 180:sc= 0 USER MOD Single : A 46 HIS : +bothHN:sc= 1.47 K(o=1.5,f=-4.9!) USER MOD Single : A 47 MET CE :methyl -163:sc= -0.107 (180deg=-0.516) USER MOD ----------------------------------------------------------------- ATOM 99 N LYS A 8 -4.009 -1.064 -4.321 1.00 0.00 N ATOM 100 CA LYS A 8 -5.348 -0.619 -4.658 1.00 0.00 C ATOM 101 C LYS A 8 -5.338 0.900 -4.749 1.00 0.00 C ATOM 102 O LYS A 8 -4.846 1.575 -3.846 1.00 0.00 O ATOM 103 CB LYS A 8 -6.377 -1.060 -3.607 1.00 0.00 C ATOM 104 CG LYS A 8 -7.170 -2.301 -3.995 1.00 0.00 C ATOM 105 CD LYS A 8 -7.921 -2.092 -5.299 1.00 0.00 C ATOM 106 CE LYS A 8 -8.745 -3.313 -5.677 1.00 0.00 C ATOM 107 NZ LYS A 8 -9.351 -3.175 -7.024 1.00 0.00 N ATOM 0 HA LYS A 8 -5.636 -1.068 -5.609 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -5.860 -1.252 -2.666 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -7.072 -0.239 -3.428 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -6.494 -3.150 -4.094 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -7.876 -2.547 -3.202 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -8.576 -1.226 -5.207 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -7.211 -1.871 -6.096 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -8.112 -4.200 -5.653 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -9.532 -3.463 -4.938 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -9.904 -4.027 -7.245 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -9.975 -2.343 -7.040 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -8.599 -3.058 -7.733 1.00 0.00 H new ATOM 121 N ALA A 9 -5.895 1.445 -5.812 1.00 0.00 N ATOM 122 CA ALA A 9 -5.738 2.864 -6.090 1.00 0.00 C ATOM 123 C ALA A 9 -6.567 3.727 -5.144 1.00 0.00 C ATOM 124 O ALA A 9 -7.793 3.617 -5.077 1.00 0.00 O ATOM 125 CB ALA A 9 -6.110 3.162 -7.533 1.00 0.00 C ATOM 0 H ALA A 9 -6.456 0.935 -6.494 1.00 0.00 H new ATOM 0 HA ALA A 9 -4.689 3.114 -5.928 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -5.988 4.228 -7.728 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -5.461 2.595 -8.201 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -7.148 2.878 -7.707 1.00 0.00 H new ATOM 131 N CYS A 10 -5.865 4.569 -4.407 1.00 0.00 N ATOM 132 CA CYS A 10 -6.472 5.549 -3.524 1.00 0.00 C ATOM 133 C CYS A 10 -5.702 6.855 -3.689 1.00 0.00 C ATOM 134 O CYS A 10 -4.491 6.821 -3.919 1.00 0.00 O ATOM 135 CB CYS A 10 -6.396 5.043 -2.074 1.00 0.00 C ATOM 136 SG CYS A 10 -7.026 6.198 -0.808 1.00 0.00 S ATOM 0 H CYS A 10 -4.845 4.592 -4.405 1.00 0.00 H new ATOM 0 HA CYS A 10 -7.522 5.708 -3.769 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -6.957 4.111 -2.002 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -5.357 4.809 -1.843 1.00 0.00 H new ATOM 141 N THR A 11 -6.370 7.996 -3.581 1.00 0.00 N ATOM 142 CA THR A 11 -5.716 9.271 -3.843 1.00 0.00 C ATOM 143 C THR A 11 -6.431 10.424 -3.129 1.00 0.00 C ATOM 144 O THR A 11 -6.820 11.416 -3.747 1.00 0.00 O ATOM 145 CB THR A 11 -5.655 9.556 -5.360 1.00 0.00 C ATOM 146 OG1 THR A 11 -5.280 8.368 -6.074 1.00 0.00 O ATOM 147 CG2 THR A 11 -4.644 10.645 -5.662 1.00 0.00 C ATOM 0 H THR A 11 -7.353 8.065 -3.317 1.00 0.00 H new ATOM 0 HA THR A 11 -4.701 9.200 -3.453 1.00 0.00 H new ATOM 0 HB THR A 11 -6.645 9.883 -5.678 1.00 0.00 H new ATOM 0 HG1 THR A 11 -5.246 8.560 -7.034 1.00 0.00 H new ATOM 0 HG21 THR A 11 -4.618 10.829 -6.736 1.00 0.00 H new ATOM 0 HG22 THR A 11 -4.929 11.560 -5.144 1.00 0.00 H new ATOM 0 HG23 THR A 11 -3.657 10.329 -5.324 1.00 0.00 H new ATOM 155 N ARG A 12 -6.612 10.279 -1.824 1.00 0.00 N ATOM 156 CA ARG A 12 -7.143 11.364 -0.998 1.00 0.00 C ATOM 157 C ARG A 12 -6.007 12.057 -0.252 1.00 0.00 C ATOM 158 O ARG A 12 -6.217 13.012 0.492 1.00 0.00 O ATOM 159 CB ARG A 12 -8.177 10.823 -0.004 1.00 0.00 C ATOM 160 CG ARG A 12 -7.684 9.634 0.806 1.00 0.00 C ATOM 161 CD ARG A 12 -8.695 9.234 1.865 1.00 0.00 C ATOM 162 NE ARG A 12 -8.362 7.959 2.500 1.00 0.00 N ATOM 163 CZ ARG A 12 -7.927 7.842 3.756 1.00 0.00 C ATOM 164 NH1 ARG A 12 -7.629 8.925 4.465 1.00 0.00 N ATOM 165 NH2 ARG A 12 -7.775 6.642 4.307 1.00 0.00 N ATOM 0 H ARG A 12 -6.400 9.423 -1.311 1.00 0.00 H new ATOM 0 HA ARG A 12 -7.634 12.089 -1.647 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -8.464 11.623 0.679 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -9.075 10.532 -0.550 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -7.497 8.791 0.141 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -6.735 9.883 1.281 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -8.748 10.013 2.626 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -9.684 9.164 1.412 1.00 0.00 H new ATOM 0 HE ARG A 12 -8.469 7.107 1.949 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -7.732 9.851 4.050 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -7.297 8.831 5.425 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -7.991 5.803 3.769 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -7.442 6.560 5.268 1.00 0.00 H new ATOM 179 N GLU A 13 -4.800 11.563 -0.484 1.00 0.00 N ATOM 180 CA GLU A 13 -3.601 12.026 0.195 1.00 0.00 C ATOM 181 C GLU A 13 -2.406 11.359 -0.466 1.00 0.00 C ATOM 182 O GLU A 13 -2.565 10.305 -1.077 1.00 0.00 O ATOM 183 CB GLU A 13 -3.663 11.652 1.680 1.00 0.00 C ATOM 184 CG GLU A 13 -2.468 12.115 2.495 1.00 0.00 C ATOM 185 CD GLU A 13 -2.576 11.707 3.948 1.00 0.00 C ATOM 186 OE1 GLU A 13 -2.300 10.531 4.261 1.00 0.00 O ATOM 187 OE2 GLU A 13 -2.933 12.563 4.780 1.00 0.00 O ATOM 0 H GLU A 13 -4.624 10.819 -1.159 1.00 0.00 H new ATOM 0 HA GLU A 13 -3.515 13.110 0.123 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -4.569 12.078 2.112 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -3.748 10.569 1.766 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -1.556 11.698 2.069 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -2.383 13.200 2.429 1.00 0.00 H new ATOM 195 N TRP A 14 -1.230 11.962 -0.386 1.00 0.00 N ATOM 196 CA TRP A 14 -0.049 11.335 -0.952 1.00 0.00 C ATOM 197 C TRP A 14 1.096 11.291 0.055 1.00 0.00 C ATOM 198 O TRP A 14 1.852 12.254 0.204 1.00 0.00 O ATOM 199 CB TRP A 14 0.391 12.073 -2.221 1.00 0.00 C ATOM 200 CG TRP A 14 1.556 11.433 -2.923 1.00 0.00 C ATOM 201 CD1 TRP A 14 2.881 11.733 -2.765 1.00 0.00 C ATOM 202 CD2 TRP A 14 1.499 10.390 -3.904 1.00 0.00 C ATOM 203 NE1 TRP A 14 3.647 10.936 -3.579 1.00 0.00 N ATOM 204 CE2 TRP A 14 2.824 10.102 -4.284 1.00 0.00 C ATOM 205 CE3 TRP A 14 0.459 9.664 -4.486 1.00 0.00 C ATOM 206 CZ2 TRP A 14 3.131 9.128 -5.230 1.00 0.00 C ATOM 207 CZ3 TRP A 14 0.768 8.699 -5.425 1.00 0.00 C ATOM 208 CH2 TRP A 14 2.093 8.434 -5.783 1.00 0.00 C ATOM 0 H TRP A 14 -1.070 12.867 0.056 1.00 0.00 H new ATOM 0 HA TRP A 14 -0.309 10.308 -1.210 1.00 0.00 H new ATOM 0 HB2 TRP A 14 -0.452 12.126 -2.910 1.00 0.00 H new ATOM 0 HB3 TRP A 14 0.654 13.098 -1.961 1.00 0.00 H new ATOM 0 HD1 TRP A 14 3.269 12.488 -2.097 1.00 0.00 H new ATOM 0 HE1 TRP A 14 4.664 10.962 -3.647 1.00 0.00 H new ATOM 0 HE3 TRP A 14 -0.567 9.853 -4.208 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 4.153 8.928 -5.516 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 -0.029 8.139 -5.891 1.00 0.00 H new ATOM 0 HH2 TRP A 14 2.300 7.665 -6.512 1.00 0.00 H new ATOM 219 N TYR A 15 1.187 10.184 0.770 1.00 0.00 N ATOM 220 CA TYR A 15 2.365 9.843 1.533 1.00 0.00 C ATOM 221 C TYR A 15 2.818 8.504 1.032 1.00 0.00 C ATOM 222 O TYR A 15 2.232 7.483 1.386 1.00 0.00 O ATOM 223 CB TYR A 15 2.086 9.786 3.038 1.00 0.00 C ATOM 224 CG TYR A 15 1.943 11.140 3.688 1.00 0.00 C ATOM 225 CD1 TYR A 15 3.036 11.988 3.823 1.00 0.00 C ATOM 226 CD2 TYR A 15 0.720 11.562 4.183 1.00 0.00 C ATOM 227 CE1 TYR A 15 2.907 13.221 4.430 1.00 0.00 C ATOM 228 CE2 TYR A 15 0.582 12.793 4.788 1.00 0.00 C ATOM 229 CZ TYR A 15 1.679 13.617 4.912 1.00 0.00 C ATOM 230 OH TYR A 15 1.546 14.840 5.523 1.00 0.00 O ATOM 0 H TYR A 15 0.438 9.494 0.835 1.00 0.00 H new ATOM 0 HA TYR A 15 3.131 10.607 1.401 1.00 0.00 H new ATOM 0 HB2 TYR A 15 1.173 9.215 3.206 1.00 0.00 H new ATOM 0 HB3 TYR A 15 2.895 9.244 3.527 1.00 0.00 H new ATOM 0 HD1 TYR A 15 4.000 11.678 3.448 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -0.140 10.915 4.093 1.00 0.00 H new ATOM 0 HE1 TYR A 15 3.764 13.871 4.526 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -0.380 13.109 5.162 1.00 0.00 H new ATOM 0 HH TYR A 15 0.616 14.966 5.804 1.00 0.00 H new ATOM 240 N PRO A 16 3.846 8.467 0.209 1.00 0.00 N ATOM 241 CA PRO A 16 4.230 7.238 -0.433 1.00 0.00 C ATOM 242 C PRO A 16 5.067 6.350 0.475 1.00 0.00 C ATOM 243 O PRO A 16 5.952 6.827 1.192 1.00 0.00 O ATOM 244 CB PRO A 16 5.014 7.730 -1.636 1.00 0.00 C ATOM 245 CG PRO A 16 5.641 9.008 -1.192 1.00 0.00 C ATOM 246 CD PRO A 16 4.708 9.602 -0.168 1.00 0.00 C ATOM 0 HA PRO A 16 3.382 6.607 -0.699 1.00 0.00 H new ATOM 0 HB2 PRO A 16 5.769 7.004 -1.939 1.00 0.00 H new ATOM 0 HB3 PRO A 16 4.361 7.888 -2.495 1.00 0.00 H new ATOM 0 HG2 PRO A 16 6.627 8.829 -0.763 1.00 0.00 H new ATOM 0 HG3 PRO A 16 5.778 9.687 -2.034 1.00 0.00 H new ATOM 0 HD2 PRO A 16 5.252 9.996 0.691 1.00 0.00 H new ATOM 0 HD3 PRO A 16 4.128 10.426 -0.583 1.00 0.00 H new ATOM 254 N VAL A 17 4.773 5.059 0.448 1.00 0.00 N ATOM 255 CA VAL A 17 5.503 4.081 1.242 1.00 0.00 C ATOM 256 C VAL A 17 5.697 2.815 0.426 1.00 0.00 C ATOM 257 O VAL A 17 5.149 2.687 -0.670 1.00 0.00 O ATOM 258 CB VAL A 17 4.781 3.717 2.569 1.00 0.00 C ATOM 259 CG1 VAL A 17 4.528 4.950 3.418 1.00 0.00 C ATOM 260 CG2 VAL A 17 3.480 2.967 2.309 1.00 0.00 C ATOM 0 H VAL A 17 4.026 4.661 -0.121 1.00 0.00 H new ATOM 0 HA VAL A 17 6.460 4.533 1.503 1.00 0.00 H new ATOM 0 HB VAL A 17 5.445 3.055 3.125 1.00 0.00 H new ATOM 0 HG11 VAL A 17 4.022 4.660 4.339 1.00 0.00 H new ATOM 0 HG12 VAL A 17 5.478 5.426 3.661 1.00 0.00 H new ATOM 0 HG13 VAL A 17 3.902 5.650 2.865 1.00 0.00 H new ATOM 0 HG21 VAL A 17 3.002 2.728 3.259 1.00 0.00 H new ATOM 0 HG22 VAL A 17 2.813 3.591 1.713 1.00 0.00 H new ATOM 0 HG23 VAL A 17 3.693 2.045 1.768 1.00 0.00 H new ATOM 270 N CYS A 18 6.475 1.887 0.941 1.00 0.00 N ATOM 271 CA CYS A 18 6.683 0.632 0.253 1.00 0.00 C ATOM 272 C CYS A 18 6.250 -0.532 1.124 1.00 0.00 C ATOM 273 O CYS A 18 6.586 -0.591 2.308 1.00 0.00 O ATOM 274 CB CYS A 18 8.145 0.471 -0.137 1.00 0.00 C ATOM 275 SG CYS A 18 8.490 -1.051 -1.079 1.00 0.00 S ATOM 0 H CYS A 18 6.971 1.977 1.828 1.00 0.00 H new ATOM 0 HA CYS A 18 6.076 0.638 -0.653 1.00 0.00 H new ATOM 0 HB2 CYS A 18 8.450 1.332 -0.731 1.00 0.00 H new ATOM 0 HB3 CYS A 18 8.755 0.475 0.766 1.00 0.00 H new ATOM 280 N GLY A 19 5.491 -1.438 0.537 1.00 0.00 N ATOM 281 CA GLY A 19 5.110 -2.645 1.229 1.00 0.00 C ATOM 282 C GLY A 19 6.184 -3.695 1.105 1.00 0.00 C ATOM 283 O GLY A 19 6.880 -3.742 0.095 1.00 0.00 O ATOM 0 H GLY A 19 5.130 -1.358 -0.413 1.00 0.00 H new ATOM 0 HA2 GLY A 19 4.930 -2.425 2.281 1.00 0.00 H new ATOM 0 HA3 GLY A 19 4.175 -3.025 0.818 1.00 0.00 H new ATOM 287 N SER A 20 6.293 -4.549 2.119 1.00 0.00 N ATOM 288 CA SER A 20 7.391 -5.507 2.247 1.00 0.00 C ATOM 289 C SER A 20 7.481 -6.475 1.061 1.00 0.00 C ATOM 290 O SER A 20 8.469 -7.189 0.921 1.00 0.00 O ATOM 291 CB SER A 20 7.241 -6.292 3.553 1.00 0.00 C ATOM 292 OG SER A 20 8.431 -6.978 3.884 1.00 0.00 O ATOM 0 H SER A 20 5.617 -4.597 2.882 1.00 0.00 H new ATOM 0 HA SER A 20 8.318 -4.933 2.256 1.00 0.00 H new ATOM 0 HB2 SER A 20 6.976 -5.610 4.361 1.00 0.00 H new ATOM 0 HB3 SER A 20 6.423 -7.006 3.458 1.00 0.00 H new ATOM 0 HG SER A 20 8.850 -7.319 3.066 1.00 0.00 H new ATOM 298 N ASP A 21 6.451 -6.511 0.222 1.00 0.00 N ATOM 299 CA ASP A 21 6.490 -7.312 -1.003 1.00 0.00 C ATOM 300 C ASP A 21 7.333 -6.595 -2.058 1.00 0.00 C ATOM 301 O ASP A 21 7.637 -7.140 -3.121 1.00 0.00 O ATOM 302 CB ASP A 21 5.066 -7.554 -1.524 1.00 0.00 C ATOM 303 CG ASP A 21 5.006 -8.555 -2.660 1.00 0.00 C ATOM 304 OD1 ASP A 21 5.104 -9.770 -2.391 1.00 0.00 O ATOM 305 OD2 ASP A 21 4.831 -8.136 -3.827 1.00 0.00 O ATOM 0 H ASP A 21 5.581 -5.998 0.364 1.00 0.00 H new ATOM 0 HA ASP A 21 6.944 -8.279 -0.786 1.00 0.00 H new ATOM 0 HB2 ASP A 21 4.442 -7.908 -0.704 1.00 0.00 H new ATOM 0 HB3 ASP A 21 4.644 -6.607 -1.860 1.00 0.00 H new ATOM 311 N GLY A 22 7.722 -5.368 -1.736 1.00 0.00 N ATOM 312 CA GLY A 22 8.475 -4.543 -2.653 1.00 0.00 C ATOM 313 C GLY A 22 7.561 -3.688 -3.498 1.00 0.00 C ATOM 314 O GLY A 22 7.926 -3.276 -4.599 1.00 0.00 O ATOM 0 H GLY A 22 7.523 -4.926 -0.839 1.00 0.00 H new ATOM 0 HA2 GLY A 22 9.159 -3.905 -2.094 1.00 0.00 H new ATOM 0 HA3 GLY A 22 9.084 -5.176 -3.298 1.00 0.00 H new ATOM 318 N VAL A 23 6.368 -3.409 -2.983 1.00 0.00 N ATOM 319 CA VAL A 23 5.365 -2.726 -3.776 1.00 0.00 C ATOM 320 C VAL A 23 5.208 -1.264 -3.347 1.00 0.00 C ATOM 321 O VAL A 23 5.249 -0.941 -2.159 1.00 0.00 O ATOM 322 CB VAL A 23 4.015 -3.477 -3.709 1.00 0.00 C ATOM 323 CG1 VAL A 23 3.606 -3.731 -2.268 1.00 0.00 C ATOM 324 CG2 VAL A 23 2.923 -2.724 -4.457 1.00 0.00 C ATOM 0 H VAL A 23 6.079 -3.643 -2.033 1.00 0.00 H new ATOM 0 HA VAL A 23 5.703 -2.723 -4.812 1.00 0.00 H new ATOM 0 HB VAL A 23 4.149 -4.441 -4.200 1.00 0.00 H new ATOM 0 HG11 VAL A 23 2.653 -4.260 -2.248 1.00 0.00 H new ATOM 0 HG12 VAL A 23 4.367 -4.335 -1.775 1.00 0.00 H new ATOM 0 HG13 VAL A 23 3.503 -2.780 -1.746 1.00 0.00 H new ATOM 0 HG21 VAL A 23 1.987 -3.279 -4.390 1.00 0.00 H new ATOM 0 HG22 VAL A 23 2.792 -1.737 -4.013 1.00 0.00 H new ATOM 0 HG23 VAL A 23 3.207 -2.616 -5.504 1.00 0.00 H new ATOM 334 N THR A 24 5.025 -0.393 -4.330 1.00 0.00 N ATOM 335 CA THR A 24 4.870 1.029 -4.091 1.00 0.00 C ATOM 336 C THR A 24 3.437 1.370 -3.717 1.00 0.00 C ATOM 337 O THR A 24 2.496 1.093 -4.462 1.00 0.00 O ATOM 338 CB THR A 24 5.240 1.823 -5.358 1.00 0.00 C ATOM 339 OG1 THR A 24 6.640 1.705 -5.606 1.00 0.00 O ATOM 340 CG2 THR A 24 4.860 3.289 -5.229 1.00 0.00 C ATOM 0 H THR A 24 4.980 -0.656 -5.315 1.00 0.00 H new ATOM 0 HA THR A 24 5.532 1.296 -3.267 1.00 0.00 H new ATOM 0 HB THR A 24 4.680 1.405 -6.195 1.00 0.00 H new ATOM 0 HG1 THR A 24 6.873 2.209 -6.413 1.00 0.00 H new ATOM 0 HG21 THR A 24 5.136 3.818 -6.141 1.00 0.00 H new ATOM 0 HG22 THR A 24 3.785 3.374 -5.071 1.00 0.00 H new ATOM 0 HG23 THR A 24 5.387 3.728 -4.382 1.00 0.00 H new ATOM 348 N TYR A 25 3.282 1.960 -2.547 1.00 0.00 N ATOM 349 CA TYR A 25 1.993 2.391 -2.086 1.00 0.00 C ATOM 350 C TYR A 25 1.860 3.900 -2.176 1.00 0.00 C ATOM 351 O TYR A 25 2.750 4.648 -1.763 1.00 0.00 O ATOM 352 CB TYR A 25 1.776 1.904 -0.670 1.00 0.00 C ATOM 353 CG TYR A 25 1.450 0.434 -0.612 1.00 0.00 C ATOM 354 CD1 TYR A 25 0.208 -0.028 -1.018 1.00 0.00 C ATOM 355 CD2 TYR A 25 2.381 -0.489 -0.170 1.00 0.00 C ATOM 356 CE1 TYR A 25 -0.099 -1.369 -0.985 1.00 0.00 C ATOM 357 CE2 TYR A 25 2.081 -1.833 -0.134 1.00 0.00 C ATOM 358 CZ TYR A 25 0.840 -2.269 -0.542 1.00 0.00 C ATOM 359 OH TYR A 25 0.535 -3.610 -0.505 1.00 0.00 O ATOM 0 H TYR A 25 4.046 2.149 -1.899 1.00 0.00 H new ATOM 0 HA TYR A 25 1.223 1.961 -2.727 1.00 0.00 H new ATOM 0 HB2 TYR A 25 2.672 2.098 -0.081 1.00 0.00 H new ATOM 0 HB3 TYR A 25 0.965 2.472 -0.214 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -0.532 0.677 -1.367 1.00 0.00 H new ATOM 0 HD2 TYR A 25 3.355 -0.152 0.151 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -1.072 -1.712 -1.305 1.00 0.00 H new ATOM 0 HE2 TYR A 25 2.817 -2.543 0.213 1.00 0.00 H new ATOM 0 HH TYR A 25 0.626 -3.991 -1.403 1.00 0.00 H new ATOM 369 N SER A 26 0.735 4.325 -2.725 1.00 0.00 N ATOM 370 CA SER A 26 0.466 5.728 -2.998 1.00 0.00 C ATOM 371 C SER A 26 0.241 6.534 -1.715 1.00 0.00 C ATOM 372 O SER A 26 0.479 7.743 -1.684 1.00 0.00 O ATOM 373 CB SER A 26 -0.754 5.822 -3.913 1.00 0.00 C ATOM 374 OG SER A 26 -0.489 5.220 -5.173 1.00 0.00 O ATOM 0 H SER A 26 -0.025 3.701 -2.997 1.00 0.00 H new ATOM 0 HA SER A 26 1.339 6.161 -3.487 1.00 0.00 H new ATOM 0 HB2 SER A 26 -1.606 5.331 -3.442 1.00 0.00 H new ATOM 0 HB3 SER A 26 -1.028 6.867 -4.055 1.00 0.00 H new ATOM 0 HG SER A 26 -1.283 5.290 -5.743 1.00 0.00 H new ATOM 380 N ASN A 27 -0.215 5.862 -0.664 1.00 0.00 N ATOM 381 CA ASN A 27 -0.482 6.508 0.617 1.00 0.00 C ATOM 382 C ASN A 27 -0.850 5.458 1.666 1.00 0.00 C ATOM 383 O ASN A 27 -1.032 4.291 1.316 1.00 0.00 O ATOM 384 CB ASN A 27 -1.599 7.567 0.481 1.00 0.00 C ATOM 385 CG ASN A 27 -2.882 7.027 -0.127 1.00 0.00 C ATOM 386 OD1 ASN A 27 -3.188 5.850 -0.029 1.00 0.00 O ATOM 387 ND2 ASN A 27 -3.655 7.897 -0.750 1.00 0.00 N ATOM 0 H ASN A 27 -0.409 4.861 -0.674 1.00 0.00 H new ATOM 0 HA ASN A 27 0.423 7.023 0.941 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -1.819 7.978 1.466 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -1.234 8.390 -0.134 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -4.535 7.591 -1.166 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -3.372 8.875 -0.816 1.00 0.00 H new ATOM 394 N PRO A 28 -0.941 5.834 2.958 1.00 0.00 N ATOM 395 CA PRO A 28 -1.372 4.915 4.021 1.00 0.00 C ATOM 396 C PRO A 28 -2.702 4.241 3.686 1.00 0.00 C ATOM 397 O PRO A 28 -2.902 3.057 3.967 1.00 0.00 O ATOM 398 CB PRO A 28 -1.517 5.812 5.259 1.00 0.00 C ATOM 399 CG PRO A 28 -1.422 7.214 4.754 1.00 0.00 C ATOM 400 CD PRO A 28 -0.604 7.156 3.500 1.00 0.00 C ATOM 0 HA PRO A 28 -0.661 4.101 4.165 1.00 0.00 H new ATOM 0 HB2 PRO A 28 -2.470 5.639 5.758 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -0.733 5.604 5.987 1.00 0.00 H new ATOM 0 HG2 PRO A 28 -2.412 7.623 4.553 1.00 0.00 H new ATOM 0 HG3 PRO A 28 -0.953 7.863 5.494 1.00 0.00 H new ATOM 0 HD2 PRO A 28 -0.866 7.956 2.808 1.00 0.00 H new ATOM 0 HD3 PRO A 28 0.462 7.249 3.707 1.00 0.00 H new ATOM 408 N CYS A 29 -3.590 5.003 3.058 1.00 0.00 N ATOM 409 CA CYS A 29 -4.876 4.491 2.587 1.00 0.00 C ATOM 410 C CYS A 29 -4.667 3.273 1.690 1.00 0.00 C ATOM 411 O CYS A 29 -5.244 2.210 1.915 1.00 0.00 O ATOM 412 CB CYS A 29 -5.606 5.603 1.818 1.00 0.00 C ATOM 413 SG CYS A 29 -7.084 5.076 0.889 1.00 0.00 S ATOM 0 H CYS A 29 -3.441 5.992 2.860 1.00 0.00 H new ATOM 0 HA CYS A 29 -5.480 4.183 3.441 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -5.901 6.377 2.526 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -4.904 6.060 1.121 1.00 0.00 H new ATOM 418 N ASN A 30 -3.803 3.435 0.700 1.00 0.00 N ATOM 419 CA ASN A 30 -3.489 2.382 -0.248 1.00 0.00 C ATOM 420 C ASN A 30 -2.822 1.198 0.446 1.00 0.00 C ATOM 421 O ASN A 30 -3.204 0.055 0.216 1.00 0.00 O ATOM 422 CB ASN A 30 -2.595 2.963 -1.354 1.00 0.00 C ATOM 423 CG ASN A 30 -2.024 1.937 -2.325 1.00 0.00 C ATOM 424 OD1 ASN A 30 -0.982 2.173 -2.930 1.00 0.00 O ATOM 425 ND2 ASN A 30 -2.679 0.804 -2.482 1.00 0.00 N ATOM 0 H ASN A 30 -3.298 4.305 0.532 1.00 0.00 H new ATOM 0 HA ASN A 30 -4.410 2.006 -0.693 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -3.172 3.695 -1.920 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -1.768 3.500 -0.888 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -2.323 0.093 -3.121 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -3.542 0.638 -1.965 1.00 0.00 H new ATOM 432 N PHE A 31 -1.862 1.470 1.324 1.00 0.00 N ATOM 433 CA PHE A 31 -1.134 0.404 2.019 1.00 0.00 C ATOM 434 C PHE A 31 -2.086 -0.407 2.901 1.00 0.00 C ATOM 435 O PHE A 31 -2.157 -1.639 2.795 1.00 0.00 O ATOM 436 CB PHE A 31 0.004 1.018 2.859 1.00 0.00 C ATOM 437 CG PHE A 31 0.844 0.029 3.634 1.00 0.00 C ATOM 438 CD1 PHE A 31 1.984 -0.543 3.075 1.00 0.00 C ATOM 439 CD2 PHE A 31 0.507 -0.316 4.934 1.00 0.00 C ATOM 440 CE1 PHE A 31 2.755 -1.434 3.794 1.00 0.00 C ATOM 441 CE2 PHE A 31 1.278 -1.205 5.657 1.00 0.00 C ATOM 442 CZ PHE A 31 2.403 -1.766 5.083 1.00 0.00 C ATOM 0 H PHE A 31 -1.568 2.414 1.573 1.00 0.00 H new ATOM 0 HA PHE A 31 -0.701 -0.273 1.283 1.00 0.00 H new ATOM 0 HB2 PHE A 31 0.658 1.583 2.195 1.00 0.00 H new ATOM 0 HB3 PHE A 31 -0.429 1.730 3.562 1.00 0.00 H new ATOM 0 HD1 PHE A 31 2.269 -0.286 2.065 1.00 0.00 H new ATOM 0 HD2 PHE A 31 -0.372 0.117 5.388 1.00 0.00 H new ATOM 0 HE1 PHE A 31 3.635 -1.871 3.345 1.00 0.00 H new ATOM 0 HE2 PHE A 31 1.002 -1.461 6.669 1.00 0.00 H new ATOM 0 HZ PHE A 31 3.006 -2.464 5.645 1.00 0.00 H new ATOM 452 N SER A 32 -2.871 0.293 3.715 1.00 0.00 N ATOM 453 CA SER A 32 -3.768 -0.360 4.652 1.00 0.00 C ATOM 454 C SER A 32 -4.846 -1.150 3.921 1.00 0.00 C ATOM 455 O SER A 32 -5.005 -2.347 4.157 1.00 0.00 O ATOM 456 CB SER A 32 -4.416 0.674 5.578 1.00 0.00 C ATOM 457 OG SER A 32 -5.247 0.054 6.549 1.00 0.00 O ATOM 0 H SER A 32 -2.901 1.312 3.742 1.00 0.00 H new ATOM 0 HA SER A 32 -3.179 -1.056 5.250 1.00 0.00 H new ATOM 0 HB2 SER A 32 -3.640 1.253 6.078 1.00 0.00 H new ATOM 0 HB3 SER A 32 -5.006 1.375 4.987 1.00 0.00 H new ATOM 0 HG SER A 32 -6.105 -0.186 6.140 1.00 0.00 H new ATOM 463 N ALA A 33 -5.537 -0.492 2.994 1.00 0.00 N ATOM 464 CA ALA A 33 -6.685 -1.092 2.324 1.00 0.00 C ATOM 465 C ALA A 33 -6.270 -2.264 1.450 1.00 0.00 C ATOM 466 O ALA A 33 -6.930 -3.301 1.430 1.00 0.00 O ATOM 467 CB ALA A 33 -7.425 -0.053 1.501 1.00 0.00 C ATOM 0 H ALA A 33 -5.321 0.457 2.690 1.00 0.00 H new ATOM 0 HA ALA A 33 -7.356 -1.472 3.094 1.00 0.00 H new ATOM 0 HB1 ALA A 33 -8.278 -0.519 1.009 1.00 0.00 H new ATOM 0 HB2 ALA A 33 -7.775 0.746 2.154 1.00 0.00 H new ATOM 0 HB3 ALA A 33 -6.754 0.361 0.749 1.00 0.00 H new ATOM 473 N GLN A 34 -5.157 -2.107 0.754 1.00 0.00 N ATOM 474 CA GLN A 34 -4.669 -3.141 -0.140 1.00 0.00 C ATOM 475 C GLN A 34 -4.336 -4.401 0.637 1.00 0.00 C ATOM 476 O GLN A 34 -4.654 -5.512 0.221 1.00 0.00 O ATOM 477 CB GLN A 34 -3.421 -2.636 -0.861 1.00 0.00 C ATOM 478 CG GLN A 34 -2.732 -3.670 -1.730 1.00 0.00 C ATOM 479 CD GLN A 34 -3.621 -4.174 -2.839 1.00 0.00 C ATOM 480 OE1 GLN A 34 -4.528 -3.489 -3.274 1.00 0.00 O ATOM 481 NE2 GLN A 34 -3.346 -5.357 -3.332 1.00 0.00 N ATOM 0 H GLN A 34 -4.574 -1.271 0.792 1.00 0.00 H new ATOM 0 HA GLN A 34 -5.446 -3.377 -0.867 1.00 0.00 H new ATOM 0 HB2 GLN A 34 -3.696 -1.784 -1.482 1.00 0.00 H new ATOM 0 HB3 GLN A 34 -2.710 -2.273 -0.119 1.00 0.00 H new ATOM 0 HG2 GLN A 34 -1.830 -3.236 -2.160 1.00 0.00 H new ATOM 0 HG3 GLN A 34 -2.417 -4.510 -1.110 1.00 0.00 H new ATOM 0 HE21 GLN A 34 -2.579 -5.905 -2.944 1.00 0.00 H new ATOM 0 HE22 GLN A 34 -3.899 -5.729 -4.104 1.00 0.00 H new ATOM 490 N GLN A 35 -3.713 -4.221 1.779 1.00 0.00 N ATOM 491 CA GLN A 35 -3.285 -5.341 2.575 1.00 0.00 C ATOM 492 C GLN A 35 -4.417 -5.970 3.382 1.00 0.00 C ATOM 493 O GLN A 35 -4.520 -7.189 3.451 1.00 0.00 O ATOM 494 CB GLN A 35 -2.133 -4.897 3.439 1.00 0.00 C ATOM 495 CG GLN A 35 -0.880 -4.733 2.613 1.00 0.00 C ATOM 496 CD GLN A 35 0.104 -3.804 3.236 1.00 0.00 C ATOM 497 OE1 GLN A 35 0.141 -3.644 4.453 1.00 0.00 O ATOM 498 NE2 GLN A 35 0.941 -3.209 2.408 1.00 0.00 N ATOM 0 H GLN A 35 -3.493 -3.307 2.175 1.00 0.00 H new ATOM 0 HA GLN A 35 -2.953 -6.139 1.911 1.00 0.00 H new ATOM 0 HB2 GLN A 35 -2.380 -3.954 3.926 1.00 0.00 H new ATOM 0 HB3 GLN A 35 -1.961 -5.628 4.229 1.00 0.00 H new ATOM 0 HG2 GLN A 35 -0.413 -5.708 2.471 1.00 0.00 H new ATOM 0 HG3 GLN A 35 -1.148 -4.361 1.624 1.00 0.00 H new ATOM 0 HE21 GLN A 35 0.869 -3.375 1.404 1.00 0.00 H new ATOM 0 HE22 GLN A 35 1.660 -2.583 2.772 1.00 0.00 H new ATOM 507 N GLU A 36 -5.282 -5.158 3.965 1.00 0.00 N ATOM 508 CA GLU A 36 -6.389 -5.691 4.751 1.00 0.00 C ATOM 509 C GLU A 36 -7.406 -6.390 3.852 1.00 0.00 C ATOM 510 O GLU A 36 -8.144 -7.271 4.297 1.00 0.00 O ATOM 511 CB GLU A 36 -7.059 -4.593 5.580 1.00 0.00 C ATOM 512 CG GLU A 36 -7.691 -3.484 4.758 1.00 0.00 C ATOM 513 CD GLU A 36 -8.164 -2.338 5.622 1.00 0.00 C ATOM 514 OE1 GLU A 36 -7.365 -1.416 5.887 1.00 0.00 O ATOM 515 OE2 GLU A 36 -9.332 -2.358 6.052 1.00 0.00 O ATOM 0 H GLU A 36 -5.244 -4.140 3.913 1.00 0.00 H new ATOM 0 HA GLU A 36 -5.982 -6.429 5.443 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -7.826 -5.046 6.208 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -6.317 -4.156 6.249 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -6.968 -3.115 4.030 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -8.534 -3.885 4.195 1.00 0.00 H new ATOM 523 N GLN A 37 -7.454 -5.984 2.587 1.00 0.00 N ATOM 524 CA GLN A 37 -8.380 -6.578 1.638 1.00 0.00 C ATOM 525 C GLN A 37 -7.737 -7.695 0.811 1.00 0.00 C ATOM 526 O GLN A 37 -8.433 -8.607 0.368 1.00 0.00 O ATOM 527 CB GLN A 37 -8.939 -5.503 0.705 1.00 0.00 C ATOM 528 CG GLN A 37 -9.823 -4.482 1.411 1.00 0.00 C ATOM 529 CD GLN A 37 -10.167 -3.294 0.536 1.00 0.00 C ATOM 530 OE1 GLN A 37 -9.251 -2.922 -0.342 1.00 0.00 O flip ATOM 531 NE2 GLN A 37 -11.241 -2.701 0.665 1.00 0.00 N flip ATOM 0 H GLN A 37 -6.863 -5.248 2.199 1.00 0.00 H new ATOM 0 HA GLN A 37 -9.188 -7.024 2.218 1.00 0.00 H new ATOM 0 HB2 GLN A 37 -8.110 -4.983 0.225 1.00 0.00 H new ATOM 0 HB3 GLN A 37 -9.514 -5.984 -0.086 1.00 0.00 H new ATOM 0 HG2 GLN A 37 -10.744 -4.968 1.734 1.00 0.00 H new ATOM 0 HG3 GLN A 37 -9.316 -4.130 2.310 1.00 0.00 H new ATOM 0 HE21 GLN A 37 -11.921 -3.021 1.355 1.00 0.00 H new ATOM 0 HE22 GLN A 37 -11.449 -1.891 0.082 1.00 0.00 H new ATOM 540 N CYS A 38 -6.421 -7.639 0.598 1.00 0.00 N ATOM 541 CA CYS A 38 -5.784 -8.581 -0.326 1.00 0.00 C ATOM 542 C CYS A 38 -4.451 -9.149 0.174 1.00 0.00 C ATOM 543 O CYS A 38 -4.264 -10.367 0.156 1.00 0.00 O ATOM 544 CB CYS A 38 -5.570 -7.916 -1.684 1.00 0.00 C ATOM 545 SG CYS A 38 -7.099 -7.359 -2.507 1.00 0.00 S ATOM 0 H CYS A 38 -5.789 -6.971 1.039 1.00 0.00 H new ATOM 0 HA CYS A 38 -6.469 -9.425 -0.407 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -4.910 -7.058 -1.554 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -5.055 -8.618 -2.340 1.00 0.00 H new ATOM 0 HG CYS A 38 -6.803 -6.809 -3.647 1.00 0.00 H new ATOM 550 N ASP A 39 -3.521 -8.292 0.606 1.00 0.00 N ATOM 551 CA ASP A 39 -2.160 -8.743 0.910 1.00 0.00 C ATOM 552 C ASP A 39 -1.795 -8.477 2.370 1.00 0.00 C ATOM 553 O ASP A 39 -0.914 -7.673 2.656 1.00 0.00 O ATOM 554 CB ASP A 39 -1.148 -8.030 0.003 1.00 0.00 C ATOM 555 CG ASP A 39 -1.362 -8.313 -1.473 1.00 0.00 C ATOM 556 OD1 ASP A 39 -1.606 -7.358 -2.241 1.00 0.00 O ATOM 557 OD2 ASP A 39 -1.260 -9.495 -1.875 1.00 0.00 O ATOM 0 H ASP A 39 -3.682 -7.295 0.752 1.00 0.00 H new ATOM 0 HA ASP A 39 -2.126 -9.818 0.732 1.00 0.00 H new ATOM 0 HB2 ASP A 39 -1.212 -6.955 0.173 1.00 0.00 H new ATOM 0 HB3 ASP A 39 -0.140 -8.337 0.283 1.00 0.00 H new ATOM 563 N PRO A 40 -2.421 -9.188 3.315 1.00 0.00 N ATOM 564 CA PRO A 40 -2.295 -8.883 4.746 1.00 0.00 C ATOM 565 C PRO A 40 -0.913 -9.185 5.319 1.00 0.00 C ATOM 566 O PRO A 40 -0.582 -8.742 6.419 1.00 0.00 O ATOM 567 CB PRO A 40 -3.341 -9.789 5.400 1.00 0.00 C ATOM 568 CG PRO A 40 -3.523 -10.920 4.448 1.00 0.00 C ATOM 569 CD PRO A 40 -3.282 -10.361 3.075 1.00 0.00 C ATOM 0 HA PRO A 40 -2.440 -7.818 4.929 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -3.002 -10.144 6.374 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -4.278 -9.256 5.563 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -2.825 -11.728 4.667 1.00 0.00 H new ATOM 0 HG3 PRO A 40 -4.527 -11.337 4.527 1.00 0.00 H new ATOM 0 HD2 PRO A 40 -2.794 -11.089 2.427 1.00 0.00 H new ATOM 0 HD3 PRO A 40 -4.216 -10.078 2.589 1.00 0.00 H new ATOM 577 N ASN A 41 -0.107 -9.924 4.575 1.00 0.00 N ATOM 578 CA ASN A 41 1.106 -10.504 5.135 1.00 0.00 C ATOM 579 C ASN A 41 2.349 -9.647 4.912 1.00 0.00 C ATOM 580 O ASN A 41 3.460 -10.107 5.173 1.00 0.00 O ATOM 581 CB ASN A 41 1.338 -11.905 4.564 1.00 0.00 C ATOM 582 CG ASN A 41 0.198 -12.848 4.885 1.00 0.00 C ATOM 583 OD1 ASN A 41 -0.724 -13.022 4.089 1.00 0.00 O ATOM 584 ND2 ASN A 41 0.252 -13.461 6.054 1.00 0.00 N ATOM 0 H ASN A 41 -0.267 -10.136 3.590 1.00 0.00 H new ATOM 0 HA ASN A 41 0.947 -10.557 6.212 1.00 0.00 H new ATOM 0 HB2 ASN A 41 1.460 -11.839 3.483 1.00 0.00 H new ATOM 0 HB3 ASN A 41 2.267 -12.310 4.966 1.00 0.00 H new ATOM 0 HD21 ASN A 41 -0.489 -14.107 6.326 1.00 0.00 H new ATOM 0 HD22 ASN A 41 1.035 -13.288 6.685 1.00 0.00 H new ATOM 591 N ILE A 42 2.200 -8.413 4.440 1.00 0.00 N ATOM 592 CA ILE A 42 3.376 -7.558 4.312 1.00 0.00 C ATOM 593 C ILE A 42 3.359 -6.432 5.333 1.00 0.00 C ATOM 594 O ILE A 42 2.305 -6.053 5.849 1.00 0.00 O ATOM 595 CB ILE A 42 3.568 -6.958 2.902 1.00 0.00 C ATOM 596 CG1 ILE A 42 2.615 -5.815 2.630 1.00 0.00 C ATOM 597 CG2 ILE A 42 3.387 -8.004 1.835 1.00 0.00 C ATOM 598 CD1 ILE A 42 2.735 -5.283 1.218 1.00 0.00 C ATOM 0 H ILE A 42 1.316 -7.995 4.150 1.00 0.00 H new ATOM 0 HA ILE A 42 4.221 -8.221 4.499 1.00 0.00 H new ATOM 0 HB ILE A 42 4.588 -6.575 2.874 1.00 0.00 H new ATOM 0 HG12 ILE A 42 1.592 -6.150 2.803 1.00 0.00 H new ATOM 0 HG13 ILE A 42 2.810 -5.008 3.336 1.00 0.00 H new ATOM 0 HG21 ILE A 42 3.528 -7.551 0.854 1.00 0.00 H new ATOM 0 HG22 ILE A 42 4.119 -8.799 1.977 1.00 0.00 H new ATOM 0 HG23 ILE A 42 2.382 -8.421 1.901 1.00 0.00 H new ATOM 0 HD11 ILE A 42 2.029 -4.465 1.076 1.00 0.00 H new ATOM 0 HD12 ILE A 42 3.749 -4.921 1.051 1.00 0.00 H new ATOM 0 HD13 ILE A 42 2.513 -6.080 0.509 1.00 0.00 H new ATOM 610 N THR A 43 4.539 -5.924 5.622 1.00 0.00 N ATOM 611 CA THR A 43 4.716 -4.818 6.549 1.00 0.00 C ATOM 612 C THR A 43 5.337 -3.634 5.818 1.00 0.00 C ATOM 613 O THR A 43 5.755 -3.775 4.669 1.00 0.00 O ATOM 614 CB THR A 43 5.612 -5.240 7.728 1.00 0.00 C ATOM 615 OG1 THR A 43 6.723 -6.007 7.238 1.00 0.00 O ATOM 616 CG2 THR A 43 4.827 -6.060 8.744 1.00 0.00 C ATOM 0 H THR A 43 5.411 -6.267 5.219 1.00 0.00 H new ATOM 0 HA THR A 43 3.742 -4.529 6.944 1.00 0.00 H new ATOM 0 HB THR A 43 5.977 -4.340 8.224 1.00 0.00 H new ATOM 0 HG1 THR A 43 7.293 -6.273 7.989 1.00 0.00 H new ATOM 0 HG21 THR A 43 5.483 -6.345 9.566 1.00 0.00 H new ATOM 0 HG22 THR A 43 3.999 -5.465 9.130 1.00 0.00 H new ATOM 0 HG23 THR A 43 4.436 -6.957 8.264 1.00 0.00 H new ATOM 624 N ILE A 44 5.357 -2.466 6.446 1.00 0.00 N ATOM 625 CA ILE A 44 5.985 -1.303 5.835 1.00 0.00 C ATOM 626 C ILE A 44 7.484 -1.545 5.685 1.00 0.00 C ATOM 627 O ILE A 44 8.190 -1.753 6.674 1.00 0.00 O ATOM 628 CB ILE A 44 5.770 -0.022 6.676 1.00 0.00 C ATOM 629 CG1 ILE A 44 4.282 0.205 6.945 1.00 0.00 C ATOM 630 CG2 ILE A 44 6.370 1.183 5.965 1.00 0.00 C ATOM 631 CD1 ILE A 44 3.989 1.413 7.810 1.00 0.00 C ATOM 0 H ILE A 44 4.951 -2.300 7.367 1.00 0.00 H new ATOM 0 HA ILE A 44 5.520 -1.157 4.860 1.00 0.00 H new ATOM 0 HB ILE A 44 6.275 -0.151 7.633 1.00 0.00 H new ATOM 0 HG12 ILE A 44 3.765 0.319 5.992 1.00 0.00 H new ATOM 0 HG13 ILE A 44 3.871 -0.682 7.427 1.00 0.00 H new ATOM 0 HG21 ILE A 44 6.212 2.077 6.568 1.00 0.00 H new ATOM 0 HG22 ILE A 44 7.439 1.026 5.823 1.00 0.00 H new ATOM 0 HG23 ILE A 44 5.889 1.310 4.995 1.00 0.00 H new ATOM 0 HD11 ILE A 44 2.912 1.505 7.954 1.00 0.00 H new ATOM 0 HD12 ILE A 44 4.476 1.294 8.778 1.00 0.00 H new ATOM 0 HD13 ILE A 44 4.368 2.311 7.321 1.00 0.00 H new ATOM 643 N ALA A 45 7.955 -1.514 4.445 1.00 0.00 N ATOM 644 CA ALA A 45 9.355 -1.773 4.150 1.00 0.00 C ATOM 645 C ALA A 45 10.187 -0.515 4.319 1.00 0.00 C ATOM 646 O ALA A 45 11.275 -0.552 4.896 1.00 0.00 O ATOM 647 CB ALA A 45 9.509 -2.327 2.742 1.00 0.00 C ATOM 0 H ALA A 45 7.383 -1.311 3.625 1.00 0.00 H new ATOM 0 HA ALA A 45 9.718 -2.518 4.858 1.00 0.00 H new ATOM 0 HB1 ALA A 45 10.563 -2.515 2.538 1.00 0.00 H new ATOM 0 HB2 ALA A 45 8.951 -3.259 2.655 1.00 0.00 H new ATOM 0 HB3 ALA A 45 9.124 -1.605 2.023 1.00 0.00 H new ATOM 653 N HIS A 46 9.680 0.597 3.794 1.00 0.00 N ATOM 654 CA HIS A 46 10.333 1.889 3.959 1.00 0.00 C ATOM 655 C HIS A 46 9.416 3.015 3.517 1.00 0.00 C ATOM 656 O HIS A 46 8.486 2.798 2.739 1.00 0.00 O ATOM 657 CB HIS A 46 11.665 1.958 3.190 1.00 0.00 C ATOM 658 CG HIS A 46 11.548 1.971 1.693 1.00 0.00 C ATOM 659 ND1 HIS A 46 11.438 3.130 0.953 1.00 0.00 N ATOM 660 CD2 HIS A 46 11.558 0.957 0.800 1.00 0.00 C ATOM 661 CE1 HIS A 46 11.384 2.824 -0.331 1.00 0.00 C ATOM 662 NE2 HIS A 46 11.456 1.510 -0.452 1.00 0.00 N ATOM 0 H HIS A 46 8.818 0.628 3.250 1.00 0.00 H new ATOM 0 HA HIS A 46 10.553 2.007 5.020 1.00 0.00 H new ATOM 0 HB2 HIS A 46 12.199 2.855 3.503 1.00 0.00 H new ATOM 0 HB3 HIS A 46 12.277 1.105 3.482 1.00 0.00 H new ATOM 0 HD1 HIS A 46 11.404 4.074 1.337 1.00 0.00 H new ATOM 0 HD2 HIS A 46 11.633 -0.096 1.029 1.00 0.00 H new ATOM 0 HE1 HIS A 46 11.296 3.529 -1.145 1.00 0.00 H new ATOM 0 HE2 HIS A 46 11.439 0.992 -1.331 1.00 0.00 H new ATOM 671 N MET A 47 9.676 4.206 4.040 1.00 0.00 N ATOM 672 CA MET A 47 8.970 5.404 3.615 1.00 0.00 C ATOM 673 C MET A 47 9.487 5.822 2.247 1.00 0.00 C ATOM 674 O MET A 47 10.674 5.658 1.953 1.00 0.00 O ATOM 675 CB MET A 47 9.168 6.537 4.627 1.00 0.00 C ATOM 676 CG MET A 47 8.604 6.237 6.010 1.00 0.00 C ATOM 677 SD MET A 47 6.814 6.023 6.012 1.00 0.00 S ATOM 678 CE MET A 47 6.276 7.662 5.522 1.00 0.00 C ATOM 0 H MET A 47 10.376 4.367 4.764 1.00 0.00 H new ATOM 0 HA MET A 47 7.903 5.191 3.555 1.00 0.00 H new ATOM 0 HB2 MET A 47 10.234 6.747 4.718 1.00 0.00 H new ATOM 0 HB3 MET A 47 8.697 7.441 4.242 1.00 0.00 H new ATOM 0 HG2 MET A 47 9.073 5.333 6.399 1.00 0.00 H new ATOM 0 HG3 MET A 47 8.868 7.049 6.687 1.00 0.00 H new ATOM 0 HE1 MET A 47 5.220 7.786 5.764 1.00 0.00 H new ATOM 0 HE2 MET A 47 6.861 8.411 6.055 1.00 0.00 H new ATOM 0 HE3 MET A 47 6.419 7.786 4.449 1.00 0.00 H new ATOM 688 N GLY A 48 8.607 6.346 1.417 1.00 0.00 N ATOM 689 CA GLY A 48 8.975 6.657 0.055 1.00 0.00 C ATOM 690 C GLY A 48 8.557 5.544 -0.876 1.00 0.00 C ATOM 691 O GLY A 48 8.524 4.378 -0.473 1.00 0.00 O ATOM 0 H GLY A 48 7.641 6.563 1.661 1.00 0.00 H new ATOM 0 HA2 GLY A 48 8.503 7.591 -0.251 1.00 0.00 H new ATOM 0 HA3 GLY A 48 10.052 6.808 -0.011 1.00 0.00 H new ATOM 695 N GLU A 49 8.224 5.890 -2.108 1.00 0.00 N ATOM 696 CA GLU A 49 7.736 4.907 -3.066 1.00 0.00 C ATOM 697 C GLU A 49 8.864 3.985 -3.529 1.00 0.00 C ATOM 698 O GLU A 49 10.030 4.379 -3.567 1.00 0.00 O ATOM 699 CB GLU A 49 7.028 5.607 -4.238 1.00 0.00 C ATOM 700 CG GLU A 49 7.764 6.807 -4.812 1.00 0.00 C ATOM 701 CD GLU A 49 8.782 6.424 -5.859 1.00 0.00 C ATOM 702 OE1 GLU A 49 8.373 5.913 -6.923 1.00 0.00 O ATOM 703 OE2 GLU A 49 9.983 6.667 -5.639 1.00 0.00 O ATOM 0 H GLU A 49 8.282 6.842 -2.470 1.00 0.00 H new ATOM 0 HA GLU A 49 6.998 4.272 -2.575 1.00 0.00 H new ATOM 0 HB2 GLU A 49 6.873 4.880 -5.035 1.00 0.00 H new ATOM 0 HB3 GLU A 49 6.042 5.930 -3.905 1.00 0.00 H new ATOM 0 HG2 GLU A 49 7.041 7.495 -5.250 1.00 0.00 H new ATOM 0 HG3 GLU A 49 8.264 7.341 -4.004 1.00 0.00 H new ATOM 711 N CYS A 50 8.509 2.751 -3.850 1.00 0.00 N ATOM 712 CA CYS A 50 9.489 1.717 -4.128 1.00 0.00 C ATOM 713 C CYS A 50 9.927 1.737 -5.590 1.00 0.00 C ATOM 714 O CYS A 50 9.214 1.168 -6.442 1.00 0.00 O ATOM 715 CB CYS A 50 8.927 0.347 -3.749 1.00 0.00 C ATOM 716 SG CYS A 50 9.882 -0.500 -2.448 1.00 0.00 S ATOM 0 H CYS A 50 7.540 2.441 -3.924 1.00 0.00 H new ATOM 0 HA CYS A 50 10.373 1.917 -3.522 1.00 0.00 H new ATOM 0 HB2 CYS A 50 7.897 0.467 -3.412 1.00 0.00 H new ATOM 0 HB3 CYS A 50 8.901 -0.284 -4.637 1.00 0.00 H new