USER MOD reduce.3.24.130724 H: found=0, std=0, add=583, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 584 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 24 SER OG : rot 153:sc= -5.12! USER MOD Set 1.2: A 56 ASN : amide:sc= -4.15! C(o=-9.3!,f=-12!) USER MOD Set 2.1: A 54 SER OG : rot 83:sc= 0.106 USER MOD Set 2.2: A 64 GLN :FLIP amide:sc= 0 F(o=-0.73,f=0.11) USER MOD Single : A 17 SER OG : rot 180:sc= 0.167 USER MOD Single : A 18 GLN : amide:sc= -5.79! C(o=-5.8!,f=-11!) USER MOD Single : A 26 THR OG1 : rot -167:sc= -3.28! USER MOD Single : A 27 SER OG : rot 180:sc= -2.8! USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 45 SER OG : rot 148:sc= -0.436 USER MOD Single : A 48 THR OG1 : rot 180:sc= 0 USER MOD Single : A 52 THR OG1 : rot 180:sc= 0 USER MOD Single : A 60 LYS NZ :NH3+ 179:sc= 0 (180deg=-0.000405) USER MOD Single : A 62 GLN : amide:sc= -5.43! C(o=-5.4!,f=-5.1!) USER MOD Single : A 66 ASN : amide:sc= 0 K(o=0,f=-0.67) USER MOD Single : A 70 THR OG1 : rot 180:sc= 0.0669 USER MOD Single : A 73 SER OG : rot 180:sc= 0.0178 USER MOD Single : A 75 GLN : amide:sc= 0.776 K(o=0.78,f=-1.3) USER MOD Single : A 76 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 82 THR OG1 : rot 180:sc= 0 USER MOD Single : A 84 GLN : amide:sc= -0.0276 K(o=-0.028,f=-1.2!) USER MOD ----------------------------------------------------------------- ATOM 89 N ARG A 6 -7.910 -7.382 -0.684 1.00 0.00 N ATOM 90 CA ARG A 6 -7.387 -6.132 -0.163 1.00 0.00 C ATOM 91 C ARG A 6 -6.771 -6.358 1.202 1.00 0.00 C ATOM 92 O ARG A 6 -7.089 -7.362 1.891 1.00 0.00 O ATOM 93 CB ARG A 6 -8.499 -5.096 -0.044 1.00 0.00 C ATOM 94 CG ARG A 6 -8.763 -4.288 -1.307 1.00 0.00 C ATOM 95 CD ARG A 6 -9.175 -5.140 -2.488 1.00 0.00 C ATOM 96 NE ARG A 6 -9.879 -4.349 -3.500 1.00 0.00 N ATOM 97 CZ ARG A 6 -11.119 -3.869 -3.350 1.00 0.00 C ATOM 98 NH1 ARG A 6 -11.798 -4.085 -2.228 1.00 0.00 N ATOM 99 NH2 ARG A 6 -11.688 -3.176 -4.325 1.00 0.00 N ATOM 0 HA ARG A 6 -6.628 -5.764 -0.853 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -9.419 -5.604 0.243 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -8.249 -4.408 0.764 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -9.546 -3.557 -1.105 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -7.864 -3.729 -1.567 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -8.292 -5.599 -2.933 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -9.818 -5.951 -2.146 1.00 0.00 H new ATOM 0 HE ARG A 6 -9.393 -4.151 -4.375 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -11.374 -4.621 -1.471 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -12.743 -3.714 -2.124 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -11.181 -3.007 -5.194 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -12.633 -2.812 -4.207 1.00 0.00 H new ATOM 113 N LEU A 7 -5.821 -5.497 1.583 1.00 0.00 N ATOM 114 CA LEU A 7 -5.052 -5.858 2.729 1.00 0.00 C ATOM 115 C LEU A 7 -5.235 -4.970 3.902 1.00 0.00 C ATOM 116 O LEU A 7 -5.765 -3.883 3.809 1.00 0.00 O ATOM 117 CB LEU A 7 -3.580 -5.999 2.433 1.00 0.00 C ATOM 118 CG LEU A 7 -3.360 -7.217 1.598 1.00 0.00 C ATOM 119 CD1 LEU A 7 -1.908 -7.671 1.579 1.00 0.00 C ATOM 120 CD2 LEU A 7 -4.294 -8.269 2.103 1.00 0.00 C ATOM 0 H LEU A 7 -5.592 -4.609 1.136 1.00 0.00 H new ATOM 0 HA LEU A 7 -5.456 -6.834 2.997 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -3.216 -5.115 1.910 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -3.016 -6.074 3.363 1.00 0.00 H new ATOM 0 HG LEU A 7 -3.575 -6.997 0.552 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -1.813 -8.560 0.956 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -1.283 -6.875 1.174 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -1.586 -7.904 2.594 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -4.166 -9.180 1.518 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -4.076 -8.476 3.151 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -5.322 -7.919 2.009 1.00 0.00 H new ATOM 132 N PHE A 8 -4.739 -5.445 5.000 1.00 0.00 N ATOM 133 CA PHE A 8 -4.676 -4.593 6.166 1.00 0.00 C ATOM 134 C PHE A 8 -3.432 -3.731 6.008 1.00 0.00 C ATOM 135 O PHE A 8 -2.353 -4.081 6.488 1.00 0.00 O ATOM 136 CB PHE A 8 -4.625 -5.446 7.442 1.00 0.00 C ATOM 137 CG PHE A 8 -4.871 -4.700 8.729 1.00 0.00 C ATOM 138 CD1 PHE A 8 -3.849 -4.006 9.359 1.00 0.00 C ATOM 139 CD2 PHE A 8 -6.126 -4.716 9.316 1.00 0.00 C ATOM 140 CE1 PHE A 8 -4.076 -3.339 10.548 1.00 0.00 C ATOM 141 CE2 PHE A 8 -6.356 -4.054 10.507 1.00 0.00 C ATOM 142 CZ PHE A 8 -5.330 -3.364 11.123 1.00 0.00 C ATOM 0 H PHE A 8 -4.378 -6.391 5.124 1.00 0.00 H new ATOM 0 HA PHE A 8 -5.559 -3.960 6.253 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -5.365 -6.242 7.356 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -3.647 -5.924 7.500 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -2.864 -3.986 8.915 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -6.933 -5.251 8.838 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -3.273 -2.799 11.027 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -7.338 -4.076 10.956 1.00 0.00 H new ATOM 0 HZ PHE A 8 -5.509 -2.845 12.053 1.00 0.00 H new ATOM 152 N ALA A 9 -3.581 -2.614 5.306 1.00 0.00 N ATOM 153 CA ALA A 9 -2.435 -1.845 4.865 1.00 0.00 C ATOM 154 C ALA A 9 -2.150 -0.679 5.786 1.00 0.00 C ATOM 155 O ALA A 9 -2.887 0.313 5.816 1.00 0.00 O ATOM 156 CB ALA A 9 -2.631 -1.362 3.437 1.00 0.00 C ATOM 0 H ALA A 9 -4.484 -2.225 5.033 1.00 0.00 H new ATOM 0 HA ALA A 9 -1.568 -2.506 4.896 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -1.760 -0.787 3.125 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -2.755 -2.220 2.776 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -3.519 -0.732 3.385 1.00 0.00 H new ATOM 162 N ILE A 10 -1.087 -0.836 6.551 1.00 0.00 N ATOM 163 CA ILE A 10 -0.550 0.247 7.349 1.00 0.00 C ATOM 164 C ILE A 10 0.614 0.865 6.591 1.00 0.00 C ATOM 165 O ILE A 10 1.728 0.346 6.627 1.00 0.00 O ATOM 166 CB ILE A 10 -0.051 -0.249 8.728 1.00 0.00 C ATOM 167 CG1 ILE A 10 -1.138 -1.070 9.426 1.00 0.00 C ATOM 168 CG2 ILE A 10 0.367 0.934 9.594 1.00 0.00 C ATOM 169 CD1 ILE A 10 -0.703 -1.658 10.751 1.00 0.00 C ATOM 0 H ILE A 10 -0.574 -1.714 6.636 1.00 0.00 H new ATOM 0 HA ILE A 10 -1.341 0.976 7.524 1.00 0.00 H new ATOM 0 HB ILE A 10 0.817 -0.890 8.575 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -2.010 -0.437 9.589 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -1.450 -1.879 8.765 1.00 0.00 H new ATOM 0 HG21 ILE A 10 0.716 0.572 10.561 1.00 0.00 H new ATOM 0 HG22 ILE A 10 1.170 1.481 9.100 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -0.486 1.597 9.741 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -1.526 -2.226 11.185 1.00 0.00 H new ATOM 0 HD12 ILE A 10 0.150 -2.318 10.594 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -0.419 -0.854 11.430 1.00 0.00 H new ATOM 181 N LEU A 11 0.355 1.946 5.880 1.00 0.00 N ATOM 182 CA LEU A 11 1.392 2.505 5.052 1.00 0.00 C ATOM 183 C LEU A 11 2.109 3.576 5.828 1.00 0.00 C ATOM 184 O LEU A 11 1.515 4.224 6.684 1.00 0.00 O ATOM 185 CB LEU A 11 0.809 3.113 3.779 1.00 0.00 C ATOM 186 CG LEU A 11 -0.025 2.177 2.913 1.00 0.00 C ATOM 187 CD1 LEU A 11 -0.479 2.905 1.665 1.00 0.00 C ATOM 188 CD2 LEU A 11 0.766 0.936 2.543 1.00 0.00 C ATOM 0 H LEU A 11 -0.538 2.438 5.861 1.00 0.00 H new ATOM 0 HA LEU A 11 2.081 1.709 4.769 1.00 0.00 H new ATOM 0 HB2 LEU A 11 0.190 3.966 4.058 1.00 0.00 H new ATOM 0 HB3 LEU A 11 1.630 3.499 3.175 1.00 0.00 H new ATOM 0 HG LEU A 11 -0.900 1.862 3.481 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -1.075 2.233 1.048 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -1.081 3.769 1.946 1.00 0.00 H new ATOM 0 HD13 LEU A 11 0.392 3.238 1.101 1.00 0.00 H new ATOM 0 HD21 LEU A 11 0.150 0.283 1.925 1.00 0.00 H new ATOM 0 HD22 LEU A 11 1.658 1.225 1.988 1.00 0.00 H new ATOM 0 HD23 LEU A 11 1.058 0.407 3.450 1.00 0.00 H new ATOM 200 N ARG A 12 3.383 3.732 5.563 1.00 0.00 N ATOM 201 CA ARG A 12 4.088 4.862 6.163 1.00 0.00 C ATOM 202 C ARG A 12 5.386 5.197 5.424 1.00 0.00 C ATOM 203 O ARG A 12 6.080 4.308 4.923 1.00 0.00 O ATOM 204 CB ARG A 12 4.348 4.605 7.651 1.00 0.00 C ATOM 205 CG ARG A 12 4.809 5.838 8.393 1.00 0.00 C ATOM 206 CD ARG A 12 4.597 5.714 9.886 1.00 0.00 C ATOM 207 NE ARG A 12 4.797 6.997 10.553 1.00 0.00 N ATOM 208 CZ ARG A 12 4.051 7.447 11.559 1.00 0.00 C ATOM 209 NH1 ARG A 12 3.120 6.675 12.109 1.00 0.00 N ATOM 210 NH2 ARG A 12 4.261 8.668 12.028 1.00 0.00 N ATOM 0 H ARG A 12 3.943 3.125 4.964 1.00 0.00 H new ATOM 0 HA ARG A 12 3.442 5.735 6.069 1.00 0.00 H new ATOM 0 HB2 ARG A 12 3.435 4.230 8.114 1.00 0.00 H new ATOM 0 HB3 ARG A 12 5.101 3.824 7.753 1.00 0.00 H new ATOM 0 HG2 ARG A 12 5.866 6.009 8.190 1.00 0.00 H new ATOM 0 HG3 ARG A 12 4.268 6.708 8.021 1.00 0.00 H new ATOM 0 HD2 ARG A 12 3.589 5.351 10.084 1.00 0.00 H new ATOM 0 HD3 ARG A 12 5.288 4.976 10.295 1.00 0.00 H new ATOM 0 HE ARG A 12 5.561 7.589 10.226 1.00 0.00 H new ATOM 0 HH11 ARG A 12 2.972 5.728 11.761 1.00 0.00 H new ATOM 0 HH12 ARG A 12 2.554 7.029 12.880 1.00 0.00 H new ATOM 0 HH21 ARG A 12 4.989 9.254 11.618 1.00 0.00 H new ATOM 0 HH22 ARG A 12 3.695 9.023 12.799 1.00 0.00 H new ATOM 224 N LEU A 13 5.679 6.502 5.320 1.00 0.00 N ATOM 225 CA LEU A 13 6.923 6.956 4.760 1.00 0.00 C ATOM 226 C LEU A 13 8.058 6.511 5.647 1.00 0.00 C ATOM 227 O LEU A 13 7.960 6.517 6.875 1.00 0.00 O ATOM 228 CB LEU A 13 6.971 8.484 4.661 1.00 0.00 C ATOM 229 CG LEU A 13 6.349 9.147 3.422 1.00 0.00 C ATOM 230 CD1 LEU A 13 7.105 8.745 2.169 1.00 0.00 C ATOM 231 CD2 LEU A 13 4.864 8.840 3.275 1.00 0.00 C ATOM 0 H LEU A 13 5.056 7.251 5.623 1.00 0.00 H new ATOM 0 HA LEU A 13 7.012 6.533 3.760 1.00 0.00 H new ATOM 0 HB2 LEU A 13 6.475 8.891 5.542 1.00 0.00 H new ATOM 0 HB3 LEU A 13 8.016 8.789 4.714 1.00 0.00 H new ATOM 0 HG LEU A 13 6.435 10.225 3.561 1.00 0.00 H new ATOM 0 HD11 LEU A 13 6.651 9.223 1.301 1.00 0.00 H new ATOM 0 HD12 LEU A 13 8.145 9.060 2.255 1.00 0.00 H new ATOM 0 HD13 LEU A 13 7.063 7.662 2.050 1.00 0.00 H new ATOM 0 HD21 LEU A 13 4.477 9.334 2.384 1.00 0.00 H new ATOM 0 HD22 LEU A 13 4.722 7.763 3.184 1.00 0.00 H new ATOM 0 HD23 LEU A 13 4.329 9.203 4.152 1.00 0.00 H new ATOM 243 N ALA A 14 9.120 6.157 5.002 1.00 0.00 N ATOM 244 CA ALA A 14 10.326 5.699 5.683 1.00 0.00 C ATOM 245 C ALA A 14 10.895 6.795 6.582 1.00 0.00 C ATOM 246 O ALA A 14 11.527 6.515 7.600 1.00 0.00 O ATOM 247 CB ALA A 14 11.367 5.245 4.671 1.00 0.00 C ATOM 0 H ALA A 14 9.195 6.171 3.985 1.00 0.00 H new ATOM 0 HA ALA A 14 10.059 4.850 6.313 1.00 0.00 H new ATOM 0 HB1 ALA A 14 12.261 4.906 5.195 1.00 0.00 H new ATOM 0 HB2 ALA A 14 10.963 4.426 4.076 1.00 0.00 H new ATOM 0 HB3 ALA A 14 11.624 6.077 4.016 1.00 0.00 H new ATOM 253 N ASP A 15 10.650 8.047 6.201 1.00 0.00 N ATOM 254 CA ASP A 15 11.137 9.191 6.971 1.00 0.00 C ATOM 255 C ASP A 15 10.350 9.364 8.261 1.00 0.00 C ATOM 256 O ASP A 15 10.778 10.069 9.173 1.00 0.00 O ATOM 257 CB ASP A 15 11.026 10.478 6.149 1.00 0.00 C ATOM 258 CG ASP A 15 11.862 10.448 4.889 1.00 0.00 C ATOM 259 OD1 ASP A 15 11.396 9.881 3.876 1.00 0.00 O ATOM 260 OD2 ASP A 15 12.985 10.998 4.899 1.00 0.00 O ATOM 0 H ASP A 15 10.119 8.295 5.366 1.00 0.00 H new ATOM 0 HA ASP A 15 12.181 8.996 7.215 1.00 0.00 H new ATOM 0 HB2 ASP A 15 9.982 10.643 5.882 1.00 0.00 H new ATOM 0 HB3 ASP A 15 11.335 11.323 6.764 1.00 0.00 H new ATOM 265 N GLY A 16 9.193 8.725 8.335 1.00 0.00 N ATOM 266 CA GLY A 16 8.347 8.904 9.492 1.00 0.00 C ATOM 267 C GLY A 16 7.050 9.586 9.126 1.00 0.00 C ATOM 268 O GLY A 16 6.097 9.599 9.909 1.00 0.00 O ATOM 0 H GLY A 16 8.829 8.093 7.622 1.00 0.00 H new ATOM 0 HA2 GLY A 16 8.135 7.935 9.943 1.00 0.00 H new ATOM 0 HA3 GLY A 16 8.873 9.496 10.241 1.00 0.00 H new ATOM 272 N SER A 17 7.019 10.152 7.926 1.00 0.00 N ATOM 273 CA SER A 17 5.812 10.763 7.393 1.00 0.00 C ATOM 274 C SER A 17 4.850 9.664 6.938 1.00 0.00 C ATOM 275 O SER A 17 5.075 8.490 7.222 1.00 0.00 O ATOM 276 CB SER A 17 6.167 11.697 6.232 1.00 0.00 C ATOM 277 OG SER A 17 5.057 12.487 5.850 1.00 0.00 O ATOM 0 H SER A 17 7.824 10.200 7.301 1.00 0.00 H new ATOM 0 HA SER A 17 5.326 11.357 8.167 1.00 0.00 H new ATOM 0 HB2 SER A 17 6.994 12.345 6.523 1.00 0.00 H new ATOM 0 HB3 SER A 17 6.508 11.109 5.380 1.00 0.00 H new ATOM 0 HG SER A 17 5.313 13.074 5.109 1.00 0.00 H new ATOM 283 N GLN A 18 3.803 10.020 6.218 1.00 0.00 N ATOM 284 CA GLN A 18 2.787 9.037 5.877 1.00 0.00 C ATOM 285 C GLN A 18 2.222 9.201 4.497 1.00 0.00 C ATOM 286 O GLN A 18 2.148 10.312 3.979 1.00 0.00 O ATOM 287 CB GLN A 18 1.619 9.160 6.798 1.00 0.00 C ATOM 288 CG GLN A 18 1.619 8.124 7.911 1.00 0.00 C ATOM 289 CD GLN A 18 0.616 7.019 7.685 1.00 0.00 C ATOM 290 OE1 GLN A 18 0.302 6.681 6.553 1.00 0.00 O ATOM 291 NE2 GLN A 18 0.100 6.456 8.768 1.00 0.00 N ATOM 0 H GLN A 18 3.633 10.961 5.863 1.00 0.00 H new ATOM 0 HA GLN A 18 3.297 8.077 5.953 1.00 0.00 H new ATOM 0 HB2 GLN A 18 1.616 10.157 7.239 1.00 0.00 H new ATOM 0 HB3 GLN A 18 0.699 9.064 6.222 1.00 0.00 H new ATOM 0 HG2 GLN A 18 2.616 7.691 7.997 1.00 0.00 H new ATOM 0 HG3 GLN A 18 1.402 8.616 8.859 1.00 0.00 H new ATOM 0 HE21 GLN A 18 0.391 6.770 9.694 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -0.588 5.709 8.676 1.00 0.00 H new ATOM 300 N PRO A 19 1.839 8.076 3.876 1.00 0.00 N ATOM 301 CA PRO A 19 0.872 8.096 2.819 1.00 0.00 C ATOM 302 C PRO A 19 -0.487 8.101 3.479 1.00 0.00 C ATOM 303 O PRO A 19 -0.981 7.076 3.944 1.00 0.00 O ATOM 304 CB PRO A 19 1.115 6.790 2.053 1.00 0.00 C ATOM 305 CG PRO A 19 2.171 6.050 2.813 1.00 0.00 C ATOM 306 CD PRO A 19 2.306 6.722 4.149 1.00 0.00 C ATOM 0 HA PRO A 19 0.938 8.953 2.148 1.00 0.00 H new ATOM 0 HB2 PRO A 19 0.200 6.202 1.986 1.00 0.00 H new ATOM 0 HB3 PRO A 19 1.440 6.992 1.032 1.00 0.00 H new ATOM 0 HG2 PRO A 19 1.895 5.003 2.935 1.00 0.00 H new ATOM 0 HG3 PRO A 19 3.118 6.070 2.274 1.00 0.00 H new ATOM 0 HD2 PRO A 19 1.701 6.231 4.912 1.00 0.00 H new ATOM 0 HD3 PRO A 19 3.336 6.713 4.504 1.00 0.00 H new ATOM 314 N PRO A 20 -1.086 9.271 3.536 1.00 0.00 N ATOM 315 CA PRO A 20 -2.242 9.539 4.331 1.00 0.00 C ATOM 316 C PRO A 20 -3.503 9.674 3.466 1.00 0.00 C ATOM 317 O PRO A 20 -3.443 9.397 2.267 1.00 0.00 O ATOM 318 CB PRO A 20 -1.747 10.842 4.950 1.00 0.00 C ATOM 319 CG PRO A 20 -1.164 11.574 3.799 1.00 0.00 C ATOM 320 CD PRO A 20 -0.634 10.497 2.889 1.00 0.00 C ATOM 0 HA PRO A 20 -2.556 8.781 5.048 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -2.561 11.402 5.411 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -1.005 10.660 5.727 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -1.915 12.183 3.296 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -0.369 12.248 4.120 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -1.032 10.590 1.878 1.00 0.00 H new ATOM 0 HD3 PRO A 20 0.452 10.534 2.809 1.00 0.00 H new ATOM 328 N PHE A 21 -4.620 10.084 4.078 1.00 0.00 N ATOM 329 CA PHE A 21 -5.964 10.008 3.461 1.00 0.00 C ATOM 330 C PHE A 21 -5.956 10.136 1.928 1.00 0.00 C ATOM 331 O PHE A 21 -5.717 11.212 1.375 1.00 0.00 O ATOM 332 CB PHE A 21 -6.879 11.061 4.073 1.00 0.00 C ATOM 333 CG PHE A 21 -8.316 10.958 3.634 1.00 0.00 C ATOM 334 CD1 PHE A 21 -9.155 10.004 4.189 1.00 0.00 C ATOM 335 CD2 PHE A 21 -8.828 11.816 2.673 1.00 0.00 C ATOM 336 CE1 PHE A 21 -10.476 9.906 3.791 1.00 0.00 C ATOM 337 CE2 PHE A 21 -10.148 11.722 2.273 1.00 0.00 C ATOM 338 CZ PHE A 21 -10.973 10.766 2.832 1.00 0.00 C ATOM 0 H PHE A 21 -4.625 10.480 5.018 1.00 0.00 H new ATOM 0 HA PHE A 21 -6.342 9.009 3.677 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -6.835 10.978 5.159 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -6.501 12.050 3.814 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -8.773 9.330 4.941 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -8.189 12.566 2.232 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -11.118 9.157 4.230 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -10.534 12.396 1.523 1.00 0.00 H new ATOM 0 HZ PHE A 21 -12.004 10.691 2.520 1.00 0.00 H new ATOM 348 N GLY A 22 -6.199 9.003 1.270 1.00 0.00 N ATOM 349 CA GLY A 22 -6.268 8.947 -0.163 1.00 0.00 C ATOM 350 C GLY A 22 -5.058 8.266 -0.722 1.00 0.00 C ATOM 351 O GLY A 22 -4.837 8.295 -1.930 1.00 0.00 O ATOM 0 H GLY A 22 -6.352 8.105 1.729 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -7.167 8.412 -0.469 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -6.344 9.956 -0.569 1.00 0.00 H new ATOM 355 N ALA A 23 -4.269 7.659 0.171 1.00 0.00 N ATOM 356 CA ALA A 23 -3.070 6.968 -0.260 1.00 0.00 C ATOM 357 C ALA A 23 -3.392 5.822 -1.189 1.00 0.00 C ATOM 358 O ALA A 23 -3.646 4.705 -0.739 1.00 0.00 O ATOM 359 CB ALA A 23 -2.263 6.457 0.899 1.00 0.00 C ATOM 0 H ALA A 23 -4.442 7.637 1.176 1.00 0.00 H new ATOM 0 HA ALA A 23 -2.474 7.705 -0.798 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -1.375 5.947 0.527 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -1.963 7.293 1.531 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -2.865 5.760 1.482 1.00 0.00 H new ATOM 365 N SER A 24 -3.433 6.130 -2.470 1.00 0.00 N ATOM 366 CA SER A 24 -3.632 5.121 -3.497 1.00 0.00 C ATOM 367 C SER A 24 -2.482 4.137 -3.454 1.00 0.00 C ATOM 368 O SER A 24 -1.338 4.565 -3.417 1.00 0.00 O ATOM 369 CB SER A 24 -3.639 5.774 -4.887 1.00 0.00 C ATOM 370 OG SER A 24 -2.336 6.110 -5.283 1.00 0.00 O ATOM 0 H SER A 24 -3.330 7.079 -2.829 1.00 0.00 H new ATOM 0 HA SER A 24 -4.583 4.620 -3.316 1.00 0.00 H new ATOM 0 HB2 SER A 24 -4.080 5.091 -5.613 1.00 0.00 H new ATOM 0 HB3 SER A 24 -4.262 6.668 -4.871 1.00 0.00 H new ATOM 0 HG SER A 24 -2.281 6.109 -6.261 1.00 0.00 H new ATOM 376 N VAL A 25 -2.746 2.839 -3.455 1.00 0.00 N ATOM 377 CA VAL A 25 -1.659 1.933 -3.740 1.00 0.00 C ATOM 378 C VAL A 25 -1.896 1.225 -5.064 1.00 0.00 C ATOM 379 O VAL A 25 -2.871 0.482 -5.220 1.00 0.00 O ATOM 380 CB VAL A 25 -1.306 0.945 -2.598 1.00 0.00 C ATOM 381 CG1 VAL A 25 -0.997 1.692 -1.321 1.00 0.00 C ATOM 382 CG2 VAL A 25 -2.352 -0.097 -2.327 1.00 0.00 C ATOM 0 H VAL A 25 -3.654 2.412 -3.272 1.00 0.00 H new ATOM 0 HA VAL A 25 -0.768 2.555 -3.822 1.00 0.00 H new ATOM 0 HB VAL A 25 -0.425 0.410 -2.952 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -0.752 0.980 -0.533 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -0.150 2.358 -1.485 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -1.866 2.278 -1.023 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -2.020 -0.743 -1.514 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -3.286 0.390 -2.046 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -2.510 -0.695 -3.224 1.00 0.00 H new ATOM 392 N THR A 26 -1.024 1.516 -6.039 1.00 0.00 N ATOM 393 CA THR A 26 -1.193 1.003 -7.395 1.00 0.00 C ATOM 394 C THR A 26 0.148 0.596 -8.000 1.00 0.00 C ATOM 395 O THR A 26 1.033 1.420 -8.161 1.00 0.00 O ATOM 396 CB THR A 26 -1.906 2.036 -8.309 1.00 0.00 C ATOM 397 OG1 THR A 26 -1.779 1.663 -9.677 1.00 0.00 O ATOM 398 CG2 THR A 26 -1.359 3.442 -8.104 1.00 0.00 C ATOM 0 H THR A 26 -0.199 2.102 -5.910 1.00 0.00 H new ATOM 0 HA THR A 26 -1.825 0.117 -7.329 1.00 0.00 H new ATOM 0 HB THR A 26 -2.960 2.040 -8.033 1.00 0.00 H new ATOM 0 HG1 THR A 26 -2.047 2.414 -10.247 1.00 0.00 H new ATOM 0 HG21 THR A 26 -1.883 4.136 -8.761 1.00 0.00 H new ATOM 0 HG22 THR A 26 -1.507 3.742 -7.067 1.00 0.00 H new ATOM 0 HG23 THR A 26 -0.294 3.456 -8.337 1.00 0.00 H new ATOM 406 N SER A 27 0.298 -0.678 -8.338 1.00 0.00 N ATOM 407 CA SER A 27 1.625 -1.175 -8.734 1.00 0.00 C ATOM 408 C SER A 27 1.990 -0.749 -10.160 1.00 0.00 C ATOM 409 O SER A 27 1.273 0.039 -10.765 1.00 0.00 O ATOM 410 CB SER A 27 1.709 -2.695 -8.583 1.00 0.00 C ATOM 411 OG SER A 27 1.114 -3.368 -9.675 1.00 0.00 O ATOM 0 H SER A 27 -0.450 -1.372 -8.349 1.00 0.00 H new ATOM 0 HA SER A 27 2.353 -0.723 -8.061 1.00 0.00 H new ATOM 0 HB2 SER A 27 2.754 -2.994 -8.498 1.00 0.00 H new ATOM 0 HB3 SER A 27 1.215 -2.996 -7.659 1.00 0.00 H new ATOM 0 HG SER A 27 1.189 -4.336 -9.543 1.00 0.00 H new ATOM 417 N GLU A 28 3.102 -1.297 -10.672 1.00 0.00 N ATOM 418 CA GLU A 28 3.710 -0.890 -11.953 1.00 0.00 C ATOM 419 C GLU A 28 2.682 -0.483 -13.017 1.00 0.00 C ATOM 420 O GLU A 28 2.669 0.664 -13.466 1.00 0.00 O ATOM 421 CB GLU A 28 4.570 -2.028 -12.512 1.00 0.00 C ATOM 422 CG GLU A 28 5.639 -2.545 -11.559 1.00 0.00 C ATOM 423 CD GLU A 28 6.759 -1.554 -11.316 1.00 0.00 C ATOM 424 OE1 GLU A 28 7.543 -1.289 -12.256 1.00 0.00 O ATOM 425 OE2 GLU A 28 6.890 -1.073 -10.177 1.00 0.00 O ATOM 0 H GLU A 28 3.613 -2.045 -10.204 1.00 0.00 H new ATOM 0 HA GLU A 28 4.317 -0.012 -11.732 1.00 0.00 H new ATOM 0 HB2 GLU A 28 3.917 -2.856 -12.788 1.00 0.00 H new ATOM 0 HB3 GLU A 28 5.053 -1.684 -13.427 1.00 0.00 H new ATOM 0 HG2 GLU A 28 5.174 -2.797 -10.606 1.00 0.00 H new ATOM 0 HG3 GLU A 28 6.060 -3.466 -11.962 1.00 0.00 H new ATOM 432 N LYS A 29 1.826 -1.421 -13.424 1.00 0.00 N ATOM 433 CA LYS A 29 0.875 -1.152 -14.501 1.00 0.00 C ATOM 434 C LYS A 29 -0.278 -0.278 -14.022 1.00 0.00 C ATOM 435 O LYS A 29 -0.904 0.432 -14.810 1.00 0.00 O ATOM 436 CB LYS A 29 0.308 -2.455 -15.070 1.00 0.00 C ATOM 437 CG LYS A 29 -0.467 -2.252 -16.365 1.00 0.00 C ATOM 438 CD LYS A 29 -1.792 -2.996 -16.370 1.00 0.00 C ATOM 439 CE LYS A 29 -1.600 -4.498 -16.281 1.00 0.00 C ATOM 440 NZ LYS A 29 -2.893 -5.224 -16.386 1.00 0.00 N ATOM 0 H LYS A 29 1.772 -2.360 -13.030 1.00 0.00 H new ATOM 0 HA LYS A 29 1.422 -0.622 -15.281 1.00 0.00 H new ATOM 0 HB2 LYS A 29 1.126 -3.153 -15.248 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -0.347 -2.914 -14.329 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -0.651 -1.188 -16.512 1.00 0.00 H new ATOM 0 HG3 LYS A 29 0.140 -2.590 -17.205 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -2.401 -2.658 -15.531 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -2.340 -2.754 -17.280 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -0.932 -4.827 -17.077 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -1.118 -4.748 -15.336 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -2.723 -6.248 -16.321 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -3.521 -4.928 -15.612 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -3.341 -5.005 -17.299 1.00 0.00 H new ATOM 454 N GLY A 30 -0.539 -0.317 -12.729 1.00 0.00 N ATOM 455 CA GLY A 30 -1.683 0.331 -12.192 1.00 0.00 C ATOM 456 C GLY A 30 -2.536 -0.692 -11.534 1.00 0.00 C ATOM 457 O GLY A 30 -3.748 -0.734 -11.727 1.00 0.00 O ATOM 0 H GLY A 30 0.040 -0.798 -12.041 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -1.384 1.094 -11.474 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -2.238 0.837 -12.982 1.00 0.00 H new ATOM 461 N ARG A 31 -1.877 -1.581 -10.806 1.00 0.00 N ATOM 462 CA ARG A 31 -2.612 -2.508 -9.997 1.00 0.00 C ATOM 463 C ARG A 31 -3.221 -1.710 -8.872 1.00 0.00 C ATOM 464 O ARG A 31 -2.522 -1.368 -7.926 1.00 0.00 O ATOM 465 CB ARG A 31 -1.720 -3.596 -9.406 1.00 0.00 C ATOM 466 CG ARG A 31 -2.396 -4.954 -9.314 1.00 0.00 C ATOM 467 CD ARG A 31 -2.456 -5.648 -10.665 1.00 0.00 C ATOM 468 NE ARG A 31 -1.198 -6.319 -10.998 1.00 0.00 N ATOM 469 CZ ARG A 31 -0.896 -6.783 -12.210 1.00 0.00 C ATOM 470 NH1 ARG A 31 -1.688 -6.523 -13.244 1.00 0.00 N ATOM 471 NH2 ARG A 31 0.216 -7.481 -12.390 1.00 0.00 N ATOM 0 H ARG A 31 -0.862 -1.671 -10.766 1.00 0.00 H new ATOM 0 HA ARG A 31 -3.361 -3.008 -10.611 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -0.821 -3.688 -10.015 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -1.400 -3.290 -8.410 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -1.855 -5.582 -8.607 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -3.406 -4.831 -8.923 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -3.265 -6.378 -10.661 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -2.691 -4.916 -11.438 1.00 0.00 H new ATOM 0 HE ARG A 31 -0.509 -6.439 -10.255 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -2.532 -5.966 -13.112 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -1.452 -6.881 -14.170 1.00 0.00 H new ATOM 0 HH21 ARG A 31 0.838 -7.662 -11.602 1.00 0.00 H new ATOM 0 HH22 ARG A 31 0.450 -7.838 -13.317 1.00 0.00 H new ATOM 485 N GLU A 32 -4.482 -1.360 -9.001 1.00 0.00 N ATOM 486 CA GLU A 32 -5.082 -0.469 -8.034 1.00 0.00 C ATOM 487 C GLU A 32 -5.711 -1.269 -6.910 1.00 0.00 C ATOM 488 O GLU A 32 -6.743 -1.921 -7.083 1.00 0.00 O ATOM 489 CB GLU A 32 -6.117 0.423 -8.718 1.00 0.00 C ATOM 490 CG GLU A 32 -5.822 0.672 -10.190 1.00 0.00 C ATOM 491 CD GLU A 32 -6.683 1.771 -10.776 1.00 0.00 C ATOM 492 OE1 GLU A 32 -7.923 1.707 -10.624 1.00 0.00 O ATOM 493 OE2 GLU A 32 -6.130 2.695 -11.409 1.00 0.00 O ATOM 0 H GLU A 32 -5.101 -1.671 -9.750 1.00 0.00 H new ATOM 0 HA GLU A 32 -4.310 0.170 -7.606 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -7.101 -0.037 -8.625 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -6.162 1.380 -8.197 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -4.771 0.937 -10.307 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -5.983 -0.249 -10.750 1.00 0.00 H new ATOM 500 N LEU A 33 -5.070 -1.217 -5.760 1.00 0.00 N ATOM 501 CA LEU A 33 -5.476 -2.017 -4.621 1.00 0.00 C ATOM 502 C LEU A 33 -5.700 -1.193 -3.385 1.00 0.00 C ATOM 503 O LEU A 33 -6.344 -1.677 -2.469 1.00 0.00 O ATOM 504 CB LEU A 33 -4.446 -3.086 -4.328 1.00 0.00 C ATOM 505 CG LEU A 33 -2.973 -2.724 -4.517 1.00 0.00 C ATOM 506 CD1 LEU A 33 -2.156 -3.234 -3.347 1.00 0.00 C ATOM 507 CD2 LEU A 33 -2.448 -3.337 -5.802 1.00 0.00 C ATOM 0 H LEU A 33 -4.258 -0.624 -5.588 1.00 0.00 H new ATOM 0 HA LEU A 33 -6.426 -2.478 -4.891 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -4.582 -3.409 -3.296 1.00 0.00 H new ATOM 0 HB3 LEU A 33 -4.664 -3.945 -4.962 1.00 0.00 H new ATOM 0 HG LEU A 33 -2.886 -1.639 -4.571 1.00 0.00 H new ATOM 0 HD11 LEU A 33 -1.108 -2.970 -3.492 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -2.519 -2.781 -2.425 1.00 0.00 H new ATOM 0 HD13 LEU A 33 -2.252 -4.318 -3.281 1.00 0.00 H new ATOM 0 HD21 LEU A 33 -1.398 -3.074 -5.928 1.00 0.00 H new ATOM 0 HD22 LEU A 33 -2.547 -4.421 -5.755 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -3.021 -2.957 -6.647 1.00 0.00 H new ATOM 519 N GLY A 34 -5.194 0.042 -3.365 1.00 0.00 N ATOM 520 CA GLY A 34 -5.180 0.787 -2.099 1.00 0.00 C ATOM 521 C GLY A 34 -5.570 2.251 -2.167 1.00 0.00 C ATOM 522 O GLY A 34 -5.444 2.893 -3.205 1.00 0.00 O ATOM 0 H GLY A 34 -4.804 0.532 -4.170 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -5.853 0.287 -1.402 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -4.178 0.721 -1.676 1.00 0.00 H new ATOM 526 N MET A 35 -6.093 2.734 -1.027 1.00 0.00 N ATOM 527 CA MET A 35 -6.404 4.146 -0.763 1.00 0.00 C ATOM 528 C MET A 35 -6.576 4.293 0.726 1.00 0.00 C ATOM 529 O MET A 35 -7.628 3.930 1.258 1.00 0.00 O ATOM 530 CB MET A 35 -7.710 4.616 -1.390 1.00 0.00 C ATOM 531 CG MET A 35 -7.962 4.053 -2.752 1.00 0.00 C ATOM 532 SD MET A 35 -9.673 4.229 -3.292 1.00 0.00 S ATOM 533 CE MET A 35 -9.616 3.402 -4.880 1.00 0.00 C ATOM 0 H MET A 35 -6.318 2.129 -0.237 1.00 0.00 H new ATOM 0 HA MET A 35 -5.593 4.738 -1.187 1.00 0.00 H new ATOM 0 HB2 MET A 35 -8.536 4.341 -0.735 1.00 0.00 H new ATOM 0 HB3 MET A 35 -7.701 5.704 -1.453 1.00 0.00 H new ATOM 0 HG2 MET A 35 -7.309 4.550 -3.469 1.00 0.00 H new ATOM 0 HG3 MET A 35 -7.694 2.996 -2.756 1.00 0.00 H new ATOM 0 HE1 MET A 35 -10.604 3.428 -5.340 1.00 0.00 H new ATOM 0 HE2 MET A 35 -8.901 3.908 -5.528 1.00 0.00 H new ATOM 0 HE3 MET A 35 -9.308 2.366 -4.740 1.00 0.00 H new ATOM 543 N VAL A 36 -5.564 4.773 1.416 1.00 0.00 N ATOM 544 CA VAL A 36 -5.666 4.812 2.869 1.00 0.00 C ATOM 545 C VAL A 36 -6.719 5.817 3.310 1.00 0.00 C ATOM 546 O VAL A 36 -6.857 6.874 2.720 1.00 0.00 O ATOM 547 CB VAL A 36 -4.330 5.116 3.566 1.00 0.00 C ATOM 548 CG1 VAL A 36 -3.223 4.222 3.046 1.00 0.00 C ATOM 549 CG2 VAL A 36 -3.976 6.581 3.484 1.00 0.00 C ATOM 0 H VAL A 36 -4.693 5.129 1.021 1.00 0.00 H new ATOM 0 HA VAL A 36 -5.964 3.809 3.175 1.00 0.00 H new ATOM 0 HB VAL A 36 -4.450 4.889 4.625 1.00 0.00 H new ATOM 0 HG11 VAL A 36 -2.291 4.461 3.558 1.00 0.00 H new ATOM 0 HG12 VAL A 36 -3.481 3.179 3.230 1.00 0.00 H new ATOM 0 HG13 VAL A 36 -3.099 4.381 1.975 1.00 0.00 H new ATOM 0 HG21 VAL A 36 -3.025 6.754 3.988 1.00 0.00 H new ATOM 0 HG22 VAL A 36 -3.891 6.877 2.438 1.00 0.00 H new ATOM 0 HG23 VAL A 36 -4.755 7.171 3.966 1.00 0.00 H new ATOM 559 N ALA A 37 -7.484 5.480 4.324 1.00 0.00 N ATOM 560 CA ALA A 37 -8.493 6.394 4.814 1.00 0.00 C ATOM 561 C ALA A 37 -8.274 6.685 6.284 1.00 0.00 C ATOM 562 O ALA A 37 -8.406 5.791 7.124 1.00 0.00 O ATOM 563 CB ALA A 37 -9.883 5.845 4.570 1.00 0.00 C ATOM 0 H ALA A 37 -7.429 4.591 4.821 1.00 0.00 H new ATOM 0 HA ALA A 37 -8.404 7.331 4.264 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -10.624 6.550 4.947 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -10.033 5.698 3.501 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -9.993 4.892 5.087 1.00 0.00 H new ATOM 569 N ASP A 38 -7.933 7.939 6.569 1.00 0.00 N ATOM 570 CA ASP A 38 -7.641 8.404 7.926 1.00 0.00 C ATOM 571 C ASP A 38 -6.291 7.869 8.402 1.00 0.00 C ATOM 572 O ASP A 38 -6.036 6.663 8.370 1.00 0.00 O ATOM 573 CB ASP A 38 -8.761 8.015 8.899 1.00 0.00 C ATOM 574 CG ASP A 38 -8.549 8.576 10.289 1.00 0.00 C ATOM 575 OD1 ASP A 38 -8.525 9.816 10.432 1.00 0.00 O ATOM 576 OD2 ASP A 38 -8.421 7.781 11.241 1.00 0.00 O ATOM 0 H ASP A 38 -7.850 8.668 5.861 1.00 0.00 H new ATOM 0 HA ASP A 38 -7.586 9.492 7.904 1.00 0.00 H new ATOM 0 HB2 ASP A 38 -9.715 8.371 8.510 1.00 0.00 H new ATOM 0 HB3 ASP A 38 -8.826 6.928 8.956 1.00 0.00 H new ATOM 581 N GLU A 39 -5.426 8.792 8.821 1.00 0.00 N ATOM 582 CA GLU A 39 -4.081 8.468 9.299 1.00 0.00 C ATOM 583 C GLU A 39 -3.206 7.896 8.181 1.00 0.00 C ATOM 584 O GLU A 39 -2.466 8.633 7.529 1.00 0.00 O ATOM 585 CB GLU A 39 -4.138 7.502 10.487 1.00 0.00 C ATOM 586 CG GLU A 39 -4.945 8.032 11.661 1.00 0.00 C ATOM 587 CD GLU A 39 -4.428 9.361 12.174 1.00 0.00 C ATOM 588 OE1 GLU A 39 -3.262 9.420 12.624 1.00 0.00 O ATOM 589 OE2 GLU A 39 -5.180 10.355 12.126 1.00 0.00 O ATOM 0 H GLU A 39 -5.639 9.789 8.839 1.00 0.00 H new ATOM 0 HA GLU A 39 -3.624 9.399 9.634 1.00 0.00 H new ATOM 0 HB2 GLU A 39 -4.570 6.557 10.157 1.00 0.00 H new ATOM 0 HB3 GLU A 39 -3.123 7.289 10.821 1.00 0.00 H new ATOM 0 HG2 GLU A 39 -5.986 8.144 11.360 1.00 0.00 H new ATOM 0 HG3 GLU A 39 -4.924 7.302 12.470 1.00 0.00 H new ATOM 596 N GLY A 40 -3.308 6.591 7.963 1.00 0.00 N ATOM 597 CA GLY A 40 -2.518 5.923 6.942 1.00 0.00 C ATOM 598 C GLY A 40 -2.926 4.474 6.798 1.00 0.00 C ATOM 599 O GLY A 40 -2.081 3.589 6.602 1.00 0.00 O ATOM 0 H GLY A 40 -3.933 5.974 8.482 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -2.643 6.436 5.988 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -1.461 5.982 7.200 1.00 0.00 H new ATOM 603 N LEU A 41 -4.230 4.237 6.918 1.00 0.00 N ATOM 604 CA LEU A 41 -4.749 2.914 6.969 1.00 0.00 C ATOM 605 C LEU A 41 -5.738 2.645 5.836 1.00 0.00 C ATOM 606 O LEU A 41 -6.823 3.224 5.809 1.00 0.00 O ATOM 607 CB LEU A 41 -5.468 2.796 8.298 1.00 0.00 C ATOM 608 CG LEU A 41 -4.609 2.454 9.519 1.00 0.00 C ATOM 609 CD1 LEU A 41 -3.569 1.409 9.168 1.00 0.00 C ATOM 610 CD2 LEU A 41 -3.947 3.700 10.088 1.00 0.00 C ATOM 0 H LEU A 41 -4.938 4.969 6.981 1.00 0.00 H new ATOM 0 HA LEU A 41 -3.940 2.191 6.863 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -5.977 3.740 8.494 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -6.239 2.032 8.200 1.00 0.00 H new ATOM 0 HG LEU A 41 -5.265 2.041 10.285 1.00 0.00 H new ATOM 0 HD11 LEU A 41 -2.970 1.181 10.050 1.00 0.00 H new ATOM 0 HD12 LEU A 41 -4.066 0.502 8.823 1.00 0.00 H new ATOM 0 HD13 LEU A 41 -2.922 1.791 8.379 1.00 0.00 H new ATOM 0 HD21 LEU A 41 -3.343 3.428 10.954 1.00 0.00 H new ATOM 0 HD22 LEU A 41 -3.309 4.152 9.329 1.00 0.00 H new ATOM 0 HD23 LEU A 41 -4.714 4.414 10.390 1.00 0.00 H new ATOM 622 N ALA A 42 -5.371 1.779 4.903 1.00 0.00 N ATOM 623 CA ALA A 42 -6.343 1.338 3.895 1.00 0.00 C ATOM 624 C ALA A 42 -6.563 -0.146 4.061 1.00 0.00 C ATOM 625 O ALA A 42 -5.578 -0.888 4.072 1.00 0.00 O ATOM 626 CB ALA A 42 -5.850 1.614 2.459 1.00 0.00 C ATOM 0 H ALA A 42 -4.439 1.374 4.816 1.00 0.00 H new ATOM 0 HA ALA A 42 -7.268 1.896 4.043 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -6.599 1.272 1.745 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -5.687 2.684 2.330 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -4.915 1.081 2.287 1.00 0.00 H new ATOM 632 N TRP A 43 -7.799 -0.637 4.219 1.00 0.00 N ATOM 633 CA TRP A 43 -7.847 -2.074 4.083 1.00 0.00 C ATOM 634 C TRP A 43 -8.015 -2.332 2.616 1.00 0.00 C ATOM 635 O TRP A 43 -9.115 -2.559 2.116 1.00 0.00 O ATOM 636 CB TRP A 43 -8.920 -2.786 4.873 1.00 0.00 C ATOM 637 CG TRP A 43 -9.017 -2.120 6.163 1.00 0.00 C ATOM 638 CD1 TRP A 43 -10.101 -1.614 6.800 1.00 0.00 C ATOM 639 CD2 TRP A 43 -7.880 -1.792 6.933 1.00 0.00 C ATOM 640 NE1 TRP A 43 -9.686 -0.987 7.945 1.00 0.00 N ATOM 641 CE2 TRP A 43 -8.319 -1.099 8.031 1.00 0.00 C ATOM 642 CE3 TRP A 43 -6.509 -2.041 6.783 1.00 0.00 C ATOM 643 CZ2 TRP A 43 -7.448 -0.636 8.969 1.00 0.00 C ATOM 644 CZ3 TRP A 43 -5.641 -1.574 7.731 1.00 0.00 C ATOM 645 CH2 TRP A 43 -6.117 -0.874 8.821 1.00 0.00 C ATOM 0 H TRP A 43 -8.664 -0.134 4.415 1.00 0.00 H new ATOM 0 HA TRP A 43 -6.929 -2.483 4.504 1.00 0.00 H new ATOM 0 HB2 TRP A 43 -9.874 -2.748 4.347 1.00 0.00 H new ATOM 0 HB3 TRP A 43 -8.669 -3.839 5.001 1.00 0.00 H new ATOM 0 HD1 TRP A 43 -11.123 -1.692 6.461 1.00 0.00 H new ATOM 0 HE1 TRP A 43 -10.289 -0.517 8.620 1.00 0.00 H new ATOM 0 HE3 TRP A 43 -6.143 -2.594 5.931 1.00 0.00 H new ATOM 0 HZ2 TRP A 43 -7.811 -0.084 9.824 1.00 0.00 H new ATOM 0 HZ3 TRP A 43 -4.581 -1.753 7.626 1.00 0.00 H new ATOM 0 HH2 TRP A 43 -5.424 -0.511 9.566 1.00 0.00 H new ATOM 656 N LEU A 44 -6.909 -2.276 1.948 1.00 0.00 N ATOM 657 CA LEU A 44 -6.858 -2.189 0.524 1.00 0.00 C ATOM 658 C LEU A 44 -5.593 -2.872 0.102 1.00 0.00 C ATOM 659 O LEU A 44 -4.583 -2.750 0.771 1.00 0.00 O ATOM 660 CB LEU A 44 -6.881 -0.718 0.078 1.00 0.00 C ATOM 661 CG LEU A 44 -8.240 -0.146 -0.389 1.00 0.00 C ATOM 662 CD1 LEU A 44 -8.083 0.599 -1.700 1.00 0.00 C ATOM 663 CD2 LEU A 44 -9.262 -1.226 -0.585 1.00 0.00 C ATOM 0 H LEU A 44 -5.990 -2.290 2.390 1.00 0.00 H new ATOM 0 HA LEU A 44 -7.721 -2.668 0.061 1.00 0.00 H new ATOM 0 HB2 LEU A 44 -6.524 -0.107 0.907 1.00 0.00 H new ATOM 0 HB3 LEU A 44 -6.166 -0.600 -0.736 1.00 0.00 H new ATOM 0 HG LEU A 44 -8.580 0.531 0.395 1.00 0.00 H new ATOM 0 HD11 LEU A 44 -9.050 0.994 -2.012 1.00 0.00 H new ATOM 0 HD12 LEU A 44 -7.380 1.422 -1.569 1.00 0.00 H new ATOM 0 HD13 LEU A 44 -7.706 -0.082 -2.463 1.00 0.00 H new ATOM 0 HD21 LEU A 44 -10.202 -0.782 -0.913 1.00 0.00 H new ATOM 0 HD22 LEU A 44 -8.909 -1.928 -1.340 1.00 0.00 H new ATOM 0 HD23 LEU A 44 -9.419 -1.754 0.356 1.00 0.00 H new ATOM 675 N SER A 45 -5.732 -3.745 -0.863 1.00 0.00 N ATOM 676 CA SER A 45 -4.617 -4.450 -1.429 1.00 0.00 C ATOM 677 C SER A 45 -5.145 -5.515 -2.346 1.00 0.00 C ATOM 678 O SER A 45 -6.179 -5.349 -2.989 1.00 0.00 O ATOM 679 CB SER A 45 -3.647 -5.020 -0.411 1.00 0.00 C ATOM 680 OG SER A 45 -2.427 -5.419 -1.012 1.00 0.00 O ATOM 0 H SER A 45 -6.631 -3.986 -1.280 1.00 0.00 H new ATOM 0 HA SER A 45 -4.020 -3.726 -1.983 1.00 0.00 H new ATOM 0 HB2 SER A 45 -3.446 -4.274 0.358 1.00 0.00 H new ATOM 0 HB3 SER A 45 -4.104 -5.875 0.087 1.00 0.00 H new ATOM 0 HG SER A 45 -1.692 -5.291 -0.377 1.00 0.00 H new ATOM 686 N GLY A 46 -4.440 -6.606 -2.384 1.00 0.00 N ATOM 687 CA GLY A 46 -4.614 -7.477 -3.519 1.00 0.00 C ATOM 688 C GLY A 46 -3.282 -7.749 -4.182 1.00 0.00 C ATOM 689 O GLY A 46 -3.193 -8.480 -5.170 1.00 0.00 O ATOM 0 H GLY A 46 -3.767 -6.910 -1.680 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -5.067 -8.415 -3.200 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -5.298 -7.020 -4.235 1.00 0.00 H new ATOM 693 N VAL A 47 -2.244 -7.145 -3.616 1.00 0.00 N ATOM 694 CA VAL A 47 -0.902 -7.207 -4.175 1.00 0.00 C ATOM 695 C VAL A 47 -0.288 -8.596 -3.983 1.00 0.00 C ATOM 696 O VAL A 47 -0.653 -9.328 -3.059 1.00 0.00 O ATOM 697 CB VAL A 47 0.005 -6.130 -3.521 1.00 0.00 C ATOM 698 CG1 VAL A 47 0.385 -6.517 -2.098 1.00 0.00 C ATOM 699 CG2 VAL A 47 1.245 -5.864 -4.359 1.00 0.00 C ATOM 0 H VAL A 47 -2.310 -6.599 -2.757 1.00 0.00 H new ATOM 0 HA VAL A 47 -0.974 -7.010 -5.245 1.00 0.00 H new ATOM 0 HB VAL A 47 -0.571 -5.205 -3.475 1.00 0.00 H new ATOM 0 HG11 VAL A 47 1.020 -5.743 -1.668 1.00 0.00 H new ATOM 0 HG12 VAL A 47 -0.518 -6.622 -1.496 1.00 0.00 H new ATOM 0 HG13 VAL A 47 0.925 -7.464 -2.110 1.00 0.00 H new ATOM 0 HG21 VAL A 47 1.857 -5.105 -3.872 1.00 0.00 H new ATOM 0 HG22 VAL A 47 1.820 -6.784 -4.460 1.00 0.00 H new ATOM 0 HG23 VAL A 47 0.948 -5.511 -5.347 1.00 0.00 H new ATOM 709 N THR A 48 0.625 -8.959 -4.869 1.00 0.00 N ATOM 710 CA THR A 48 1.322 -10.224 -4.734 1.00 0.00 C ATOM 711 C THR A 48 2.687 -9.981 -4.094 1.00 0.00 C ATOM 712 O THR A 48 3.403 -9.079 -4.504 1.00 0.00 O ATOM 713 CB THR A 48 1.499 -10.900 -6.105 1.00 0.00 C ATOM 714 OG1 THR A 48 0.266 -10.812 -6.834 1.00 0.00 O ATOM 715 CG2 THR A 48 1.901 -12.362 -5.956 1.00 0.00 C ATOM 0 H THR A 48 0.897 -8.402 -5.679 1.00 0.00 H new ATOM 0 HA THR A 48 0.731 -10.886 -4.102 1.00 0.00 H new ATOM 0 HB THR A 48 2.295 -10.386 -6.644 1.00 0.00 H new ATOM 0 HG1 THR A 48 0.372 -11.239 -7.709 1.00 0.00 H new ATOM 0 HG21 THR A 48 2.018 -12.810 -6.943 1.00 0.00 H new ATOM 0 HG22 THR A 48 2.845 -12.426 -5.414 1.00 0.00 H new ATOM 0 HG23 THR A 48 1.129 -12.897 -5.404 1.00 0.00 H new ATOM 723 N PRO A 49 3.039 -10.764 -3.064 1.00 0.00 N ATOM 724 CA PRO A 49 4.312 -10.635 -2.337 1.00 0.00 C ATOM 725 C PRO A 49 5.521 -10.373 -3.243 1.00 0.00 C ATOM 726 O PRO A 49 5.745 -11.104 -4.213 1.00 0.00 O ATOM 727 CB PRO A 49 4.446 -12.002 -1.674 1.00 0.00 C ATOM 728 CG PRO A 49 3.048 -12.438 -1.415 1.00 0.00 C ATOM 729 CD PRO A 49 2.207 -11.849 -2.517 1.00 0.00 C ATOM 0 HA PRO A 49 4.300 -9.784 -1.656 1.00 0.00 H new ATOM 0 HB2 PRO A 49 4.966 -12.707 -2.323 1.00 0.00 H new ATOM 0 HB3 PRO A 49 5.018 -11.938 -0.749 1.00 0.00 H new ATOM 0 HG2 PRO A 49 2.975 -13.526 -1.410 1.00 0.00 H new ATOM 0 HG3 PRO A 49 2.708 -12.091 -0.439 1.00 0.00 H new ATOM 0 HD2 PRO A 49 1.970 -12.592 -3.278 1.00 0.00 H new ATOM 0 HD3 PRO A 49 1.259 -11.470 -2.136 1.00 0.00 H new ATOM 737 N GLY A 50 6.298 -9.328 -2.932 1.00 0.00 N ATOM 738 CA GLY A 50 7.521 -9.100 -3.684 1.00 0.00 C ATOM 739 C GLY A 50 7.357 -8.079 -4.794 1.00 0.00 C ATOM 740 O GLY A 50 7.957 -8.223 -5.862 1.00 0.00 O ATOM 0 H GLY A 50 6.106 -8.654 -2.191 1.00 0.00 H new ATOM 0 HA2 GLY A 50 8.302 -8.764 -3.002 1.00 0.00 H new ATOM 0 HA3 GLY A 50 7.857 -10.044 -4.114 1.00 0.00 H new ATOM 744 N GLU A 51 6.551 -7.043 -4.560 1.00 0.00 N ATOM 745 CA GLU A 51 6.293 -6.091 -5.637 1.00 0.00 C ATOM 746 C GLU A 51 6.667 -4.683 -5.278 1.00 0.00 C ATOM 747 O GLU A 51 7.301 -4.422 -4.255 1.00 0.00 O ATOM 748 CB GLU A 51 4.832 -6.086 -6.058 1.00 0.00 C ATOM 749 CG GLU A 51 4.389 -7.398 -6.630 1.00 0.00 C ATOM 750 CD GLU A 51 3.095 -7.316 -7.414 1.00 0.00 C ATOM 751 OE1 GLU A 51 2.008 -7.463 -6.820 1.00 0.00 O ATOM 752 OE2 GLU A 51 3.160 -7.122 -8.644 1.00 0.00 O ATOM 0 H GLU A 51 6.084 -6.847 -3.675 1.00 0.00 H new ATOM 0 HA GLU A 51 6.922 -6.432 -6.460 1.00 0.00 H new ATOM 0 HB2 GLU A 51 4.211 -5.842 -5.196 1.00 0.00 H new ATOM 0 HB3 GLU A 51 4.674 -5.301 -6.797 1.00 0.00 H new ATOM 0 HG2 GLU A 51 5.174 -7.784 -7.281 1.00 0.00 H new ATOM 0 HG3 GLU A 51 4.267 -8.115 -5.818 1.00 0.00 H new ATOM 759 N THR A 52 6.261 -3.773 -6.143 1.00 0.00 N ATOM 760 CA THR A 52 6.406 -2.381 -5.854 1.00 0.00 C ATOM 761 C THR A 52 5.110 -1.625 -6.149 1.00 0.00 C ATOM 762 O THR A 52 4.667 -1.529 -7.292 1.00 0.00 O ATOM 763 CB THR A 52 7.573 -1.749 -6.638 1.00 0.00 C ATOM 764 OG1 THR A 52 8.739 -2.581 -6.529 1.00 0.00 O ATOM 765 CG2 THR A 52 7.891 -0.358 -6.108 1.00 0.00 C ATOM 0 H THR A 52 5.832 -3.983 -7.044 1.00 0.00 H new ATOM 0 HA THR A 52 6.632 -2.299 -4.791 1.00 0.00 H new ATOM 0 HB THR A 52 7.278 -1.665 -7.684 1.00 0.00 H new ATOM 0 HG1 THR A 52 9.478 -2.176 -7.030 1.00 0.00 H new ATOM 0 HG21 THR A 52 8.718 0.068 -6.677 1.00 0.00 H new ATOM 0 HG22 THR A 52 7.013 0.280 -6.211 1.00 0.00 H new ATOM 0 HG23 THR A 52 8.170 -0.424 -5.056 1.00 0.00 H new ATOM 773 N LEU A 53 4.499 -1.132 -5.089 1.00 0.00 N ATOM 774 CA LEU A 53 3.314 -0.300 -5.177 1.00 0.00 C ATOM 775 C LEU A 53 3.673 1.118 -5.563 1.00 0.00 C ATOM 776 O LEU A 53 4.804 1.544 -5.365 1.00 0.00 O ATOM 777 CB LEU A 53 2.638 -0.238 -3.816 1.00 0.00 C ATOM 778 CG LEU A 53 1.704 -1.382 -3.509 1.00 0.00 C ATOM 779 CD1 LEU A 53 1.246 -1.343 -2.059 1.00 0.00 C ATOM 780 CD2 LEU A 53 0.522 -1.296 -4.444 1.00 0.00 C ATOM 0 H LEU A 53 4.814 -1.299 -4.133 1.00 0.00 H new ATOM 0 HA LEU A 53 2.658 -0.735 -5.931 1.00 0.00 H new ATOM 0 HB2 LEU A 53 3.409 -0.203 -3.047 1.00 0.00 H new ATOM 0 HB3 LEU A 53 2.078 0.695 -3.748 1.00 0.00 H new ATOM 0 HG LEU A 53 2.227 -2.327 -3.655 1.00 0.00 H new ATOM 0 HD11 LEU A 53 0.574 -2.179 -1.867 1.00 0.00 H new ATOM 0 HD12 LEU A 53 2.112 -1.415 -1.402 1.00 0.00 H new ATOM 0 HD13 LEU A 53 0.723 -0.406 -1.868 1.00 0.00 H new ATOM 0 HD21 LEU A 53 -0.166 -2.116 -4.237 1.00 0.00 H new ATOM 0 HD22 LEU A 53 0.009 -0.346 -4.295 1.00 0.00 H new ATOM 0 HD23 LEU A 53 0.868 -1.364 -5.475 1.00 0.00 H new ATOM 792 N SER A 54 2.702 1.844 -6.080 1.00 0.00 N ATOM 793 CA SER A 54 2.859 3.272 -6.257 1.00 0.00 C ATOM 794 C SER A 54 1.792 3.990 -5.459 1.00 0.00 C ATOM 795 O SER A 54 0.602 3.768 -5.670 1.00 0.00 O ATOM 796 CB SER A 54 2.791 3.660 -7.735 1.00 0.00 C ATOM 797 OG SER A 54 3.601 2.804 -8.523 1.00 0.00 O ATOM 0 H SER A 54 1.802 1.471 -6.383 1.00 0.00 H new ATOM 0 HA SER A 54 3.843 3.568 -5.894 1.00 0.00 H new ATOM 0 HB2 SER A 54 1.759 3.609 -8.081 1.00 0.00 H new ATOM 0 HB3 SER A 54 3.118 4.692 -7.859 1.00 0.00 H new ATOM 0 HG SER A 54 3.109 1.981 -8.723 1.00 0.00 H new ATOM 803 N VAL A 55 2.207 4.825 -4.517 1.00 0.00 N ATOM 804 CA VAL A 55 1.270 5.370 -3.566 1.00 0.00 C ATOM 805 C VAL A 55 1.081 6.878 -3.750 1.00 0.00 C ATOM 806 O VAL A 55 2.041 7.657 -3.729 1.00 0.00 O ATOM 807 CB VAL A 55 1.707 5.017 -2.136 1.00 0.00 C ATOM 808 CG1 VAL A 55 0.673 5.459 -1.113 1.00 0.00 C ATOM 809 CG2 VAL A 55 1.987 3.524 -2.029 1.00 0.00 C ATOM 0 H VAL A 55 3.172 5.132 -4.397 1.00 0.00 H new ATOM 0 HA VAL A 55 0.296 4.916 -3.748 1.00 0.00 H new ATOM 0 HB VAL A 55 2.627 5.559 -1.915 1.00 0.00 H new ATOM 0 HG11 VAL A 55 1.014 5.194 -0.112 1.00 0.00 H new ATOM 0 HG12 VAL A 55 0.538 6.539 -1.176 1.00 0.00 H new ATOM 0 HG13 VAL A 55 -0.276 4.962 -1.316 1.00 0.00 H new ATOM 0 HG21 VAL A 55 2.296 3.284 -1.012 1.00 0.00 H new ATOM 0 HG22 VAL A 55 1.084 2.966 -2.275 1.00 0.00 H new ATOM 0 HG23 VAL A 55 2.782 3.252 -2.723 1.00 0.00 H new ATOM 819 N ASN A 56 -0.177 7.269 -3.938 1.00 0.00 N ATOM 820 CA ASN A 56 -0.536 8.631 -4.338 1.00 0.00 C ATOM 821 C ASN A 56 -1.432 9.309 -3.315 1.00 0.00 C ATOM 822 O ASN A 56 -2.247 8.648 -2.682 1.00 0.00 O ATOM 823 CB ASN A 56 -1.264 8.583 -5.695 1.00 0.00 C ATOM 824 CG ASN A 56 -2.373 9.606 -5.839 1.00 0.00 C ATOM 825 OD1 ASN A 56 -2.153 10.727 -6.282 1.00 0.00 O ATOM 826 ND2 ASN A 56 -3.580 9.213 -5.473 1.00 0.00 N ATOM 0 H ASN A 56 -0.979 6.651 -3.818 1.00 0.00 H new ATOM 0 HA ASN A 56 0.384 9.211 -4.412 1.00 0.00 H new ATOM 0 HB2 ASN A 56 -0.536 8.738 -6.491 1.00 0.00 H new ATOM 0 HB3 ASN A 56 -1.683 7.587 -5.835 1.00 0.00 H new ATOM 0 HD21 ASN A 56 -4.371 9.852 -5.555 1.00 0.00 H new ATOM 0 HD22 ASN A 56 -3.721 8.271 -5.109 1.00 0.00 H new ATOM 833 N TRP A 57 -1.282 10.632 -3.159 1.00 0.00 N ATOM 834 CA TRP A 57 -2.268 11.379 -2.396 1.00 0.00 C ATOM 835 C TRP A 57 -2.279 12.887 -2.746 1.00 0.00 C ATOM 836 O TRP A 57 -2.262 13.238 -3.918 1.00 0.00 O ATOM 837 CB TRP A 57 -2.106 11.075 -0.902 1.00 0.00 C ATOM 838 CG TRP A 57 -0.996 11.774 -0.175 1.00 0.00 C ATOM 839 CD1 TRP A 57 -1.093 12.991 0.401 1.00 0.00 C ATOM 840 CD2 TRP A 57 0.316 11.295 0.136 1.00 0.00 C ATOM 841 NE1 TRP A 57 0.078 13.352 0.978 1.00 0.00 N ATOM 842 CE2 TRP A 57 0.952 12.323 0.857 1.00 0.00 C ATOM 843 CE3 TRP A 57 1.035 10.125 -0.114 1.00 0.00 C ATOM 844 CZ2 TRP A 57 2.235 12.223 1.317 1.00 0.00 C ATOM 845 CZ3 TRP A 57 2.331 10.037 0.370 1.00 0.00 C ATOM 846 CH2 TRP A 57 2.914 11.080 1.077 1.00 0.00 C ATOM 0 H TRP A 57 -0.513 11.183 -3.539 1.00 0.00 H new ATOM 0 HA TRP A 57 -3.265 11.043 -2.683 1.00 0.00 H new ATOM 0 HB2 TRP A 57 -3.044 11.322 -0.404 1.00 0.00 H new ATOM 0 HB3 TRP A 57 -1.959 10.001 -0.790 1.00 0.00 H new ATOM 0 HD1 TRP A 57 -1.987 13.597 0.402 1.00 0.00 H new ATOM 0 HE1 TRP A 57 0.270 14.247 1.428 1.00 0.00 H new ATOM 0 HE3 TRP A 57 0.594 9.311 -0.669 1.00 0.00 H new ATOM 0 HZ2 TRP A 57 2.694 13.037 1.858 1.00 0.00 H new ATOM 0 HZ3 TRP A 57 2.900 9.136 0.193 1.00 0.00 H new ATOM 0 HH2 TRP A 57 3.926 10.976 1.441 1.00 0.00 H new ATOM 857 N ASP A 58 -2.414 13.756 -1.747 1.00 0.00 N ATOM 858 CA ASP A 58 -2.197 15.203 -1.899 1.00 0.00 C ATOM 859 C ASP A 58 -0.983 15.497 -2.758 1.00 0.00 C ATOM 860 O ASP A 58 -1.098 16.151 -3.795 1.00 0.00 O ATOM 861 CB ASP A 58 -1.974 15.865 -0.543 1.00 0.00 C ATOM 862 CG ASP A 58 -3.262 16.190 0.177 1.00 0.00 C ATOM 863 OD1 ASP A 58 -3.815 15.293 0.846 1.00 0.00 O ATOM 864 OD2 ASP A 58 -3.729 17.344 0.080 1.00 0.00 O ATOM 0 H ASP A 58 -2.678 13.480 -0.801 1.00 0.00 H new ATOM 0 HA ASP A 58 -3.093 15.601 -2.376 1.00 0.00 H new ATOM 0 HB2 ASP A 58 -1.372 15.205 0.082 1.00 0.00 H new ATOM 0 HB3 ASP A 58 -1.402 16.782 -0.683 1.00 0.00 H new ATOM 869 N GLY A 59 0.194 15.031 -2.330 1.00 0.00 N ATOM 870 CA GLY A 59 1.363 15.201 -3.172 1.00 0.00 C ATOM 871 C GLY A 59 1.357 14.194 -4.299 1.00 0.00 C ATOM 872 O GLY A 59 2.234 14.195 -5.163 1.00 0.00 O ATOM 0 H GLY A 59 0.353 14.554 -1.443 1.00 0.00 H new ATOM 0 HA2 GLY A 59 1.380 16.212 -3.580 1.00 0.00 H new ATOM 0 HA3 GLY A 59 2.268 15.082 -2.576 1.00 0.00 H new ATOM 876 N LYS A 60 0.346 13.331 -4.258 1.00 0.00 N ATOM 877 CA LYS A 60 0.095 12.339 -5.287 1.00 0.00 C ATOM 878 C LYS A 60 1.036 11.182 -5.189 1.00 0.00 C ATOM 879 O LYS A 60 1.408 10.793 -4.088 1.00 0.00 O ATOM 880 CB LYS A 60 0.034 13.001 -6.649 1.00 0.00 C ATOM 881 CG LYS A 60 -1.201 13.872 -6.723 1.00 0.00 C ATOM 882 CD LYS A 60 -2.069 13.509 -7.919 1.00 0.00 C ATOM 883 CE LYS A 60 -3.405 14.240 -7.901 1.00 0.00 C ATOM 884 NZ LYS A 60 -3.250 15.711 -8.047 1.00 0.00 N ATOM 0 H LYS A 60 -0.330 13.305 -3.495 1.00 0.00 H new ATOM 0 HA LYS A 60 -0.887 11.893 -5.127 1.00 0.00 H new ATOM 0 HB2 LYS A 60 0.928 13.602 -6.815 1.00 0.00 H new ATOM 0 HB3 LYS A 60 0.008 12.245 -7.434 1.00 0.00 H new ATOM 0 HG2 LYS A 60 -1.780 13.763 -5.806 1.00 0.00 H new ATOM 0 HG3 LYS A 60 -0.906 14.919 -6.791 1.00 0.00 H new ATOM 0 HD2 LYS A 60 -1.537 13.750 -8.839 1.00 0.00 H new ATOM 0 HD3 LYS A 60 -2.245 12.433 -7.925 1.00 0.00 H new ATOM 0 HE2 LYS A 60 -4.033 13.862 -8.708 1.00 0.00 H new ATOM 0 HE3 LYS A 60 -3.922 14.023 -6.966 1.00 0.00 H new ATOM 0 HZ1 LYS A 60 -4.188 16.161 -8.046 1.00 0.00 H new ATOM 0 HZ2 LYS A 60 -2.687 16.081 -7.254 1.00 0.00 H new ATOM 0 HZ3 LYS A 60 -2.766 15.922 -8.943 1.00 0.00 H new ATOM 898 N ILE A 61 1.335 10.575 -6.299 1.00 0.00 N ATOM 899 CA ILE A 61 2.189 9.408 -6.238 1.00 0.00 C ATOM 900 C ILE A 61 3.589 9.889 -5.910 1.00 0.00 C ATOM 901 O ILE A 61 4.281 10.499 -6.727 1.00 0.00 O ATOM 902 CB ILE A 61 2.100 8.529 -7.535 1.00 0.00 C ATOM 903 CG1 ILE A 61 1.383 7.193 -7.238 1.00 0.00 C ATOM 904 CG2 ILE A 61 3.469 8.240 -8.143 1.00 0.00 C ATOM 905 CD1 ILE A 61 0.893 6.489 -8.484 1.00 0.00 C ATOM 0 H ILE A 61 1.019 10.848 -7.229 1.00 0.00 H new ATOM 0 HA ILE A 61 1.856 8.730 -5.453 1.00 0.00 H new ATOM 0 HB ILE A 61 1.527 9.107 -8.260 1.00 0.00 H new ATOM 0 HG12 ILE A 61 2.065 6.534 -6.701 1.00 0.00 H new ATOM 0 HG13 ILE A 61 0.536 7.382 -6.578 1.00 0.00 H new ATOM 0 HG21 ILE A 61 3.348 7.629 -9.037 1.00 0.00 H new ATOM 0 HG22 ILE A 61 3.955 9.179 -8.408 1.00 0.00 H new ATOM 0 HG23 ILE A 61 4.083 7.706 -7.418 1.00 0.00 H new ATOM 0 HD11 ILE A 61 0.399 5.558 -8.206 1.00 0.00 H new ATOM 0 HD12 ILE A 61 0.187 7.131 -9.011 1.00 0.00 H new ATOM 0 HD13 ILE A 61 1.739 6.270 -9.135 1.00 0.00 H new ATOM 917 N GLN A 62 3.942 9.730 -4.652 1.00 0.00 N ATOM 918 CA GLN A 62 5.204 10.244 -4.196 1.00 0.00 C ATOM 919 C GLN A 62 5.993 9.198 -3.448 1.00 0.00 C ATOM 920 O GLN A 62 7.189 9.018 -3.679 1.00 0.00 O ATOM 921 CB GLN A 62 5.052 11.519 -3.370 1.00 0.00 C ATOM 922 CG GLN A 62 3.646 11.973 -2.981 1.00 0.00 C ATOM 923 CD GLN A 62 3.733 13.235 -2.143 1.00 0.00 C ATOM 924 OE1 GLN A 62 4.688 14.000 -2.274 1.00 0.00 O ATOM 925 NE2 GLN A 62 2.737 13.502 -1.317 1.00 0.00 N ATOM 0 H GLN A 62 3.381 9.257 -3.943 1.00 0.00 H new ATOM 0 HA GLN A 62 5.769 10.512 -5.089 1.00 0.00 H new ATOM 0 HB2 GLN A 62 5.624 11.389 -2.451 1.00 0.00 H new ATOM 0 HB3 GLN A 62 5.521 12.331 -3.925 1.00 0.00 H new ATOM 0 HG2 GLN A 62 3.052 12.159 -3.876 1.00 0.00 H new ATOM 0 HG3 GLN A 62 3.141 11.186 -2.421 1.00 0.00 H new ATOM 0 HE21 GLN A 62 1.958 12.849 -1.229 1.00 0.00 H new ATOM 0 HE22 GLN A 62 2.747 14.361 -0.767 1.00 0.00 H new ATOM 934 N CYS A 63 5.332 8.510 -2.561 1.00 0.00 N ATOM 935 CA CYS A 63 5.963 7.365 -1.952 1.00 0.00 C ATOM 936 C CYS A 63 5.452 6.126 -2.653 1.00 0.00 C ATOM 937 O CYS A 63 4.330 6.110 -3.156 1.00 0.00 O ATOM 938 CB CYS A 63 5.680 7.308 -0.455 1.00 0.00 C ATOM 939 SG CYS A 63 3.984 6.822 -0.029 1.00 0.00 S ATOM 0 H CYS A 63 4.382 8.710 -2.247 1.00 0.00 H new ATOM 0 HA CYS A 63 7.045 7.436 -2.060 1.00 0.00 H new ATOM 0 HB2 CYS A 63 6.373 6.605 0.007 1.00 0.00 H new ATOM 0 HB3 CYS A 63 5.884 8.287 -0.022 1.00 0.00 H new ATOM 944 N GLN A 64 6.277 5.115 -2.747 1.00 0.00 N ATOM 945 CA GLN A 64 5.858 3.906 -3.398 1.00 0.00 C ATOM 946 C GLN A 64 6.238 2.749 -2.550 1.00 0.00 C ATOM 947 O GLN A 64 7.302 2.749 -1.925 1.00 0.00 O ATOM 948 CB GLN A 64 6.462 3.809 -4.777 1.00 0.00 C ATOM 949 CG GLN A 64 5.976 4.935 -5.637 1.00 0.00 C ATOM 950 CD GLN A 64 6.566 4.933 -7.034 1.00 0.00 C ATOM 951 OE1 GLN A 64 6.847 3.750 -7.558 1.00 0.00 O flip ATOM 952 NE2 GLN A 64 6.751 5.985 -7.644 1.00 0.00 N flip ATOM 0 H GLN A 64 7.231 5.106 -2.385 1.00 0.00 H new ATOM 0 HA GLN A 64 4.775 3.908 -3.525 1.00 0.00 H new ATOM 0 HB2 GLN A 64 7.549 3.838 -4.708 1.00 0.00 H new ATOM 0 HB3 GLN A 64 6.197 2.854 -5.231 1.00 0.00 H new ATOM 0 HG2 GLN A 64 4.890 4.882 -5.711 1.00 0.00 H new ATOM 0 HG3 GLN A 64 6.216 5.881 -5.152 1.00 0.00 H new ATOM 0 HE21 GLN A 64 6.521 6.876 -7.205 1.00 0.00 H new ATOM 0 HE22 GLN A 64 7.134 5.966 -8.589 1.00 0.00 H new ATOM 961 N VAL A 65 5.379 1.769 -2.503 1.00 0.00 N ATOM 962 CA VAL A 65 5.558 0.826 -1.457 1.00 0.00 C ATOM 963 C VAL A 65 6.332 -0.394 -1.902 1.00 0.00 C ATOM 964 O VAL A 65 6.240 -0.810 -3.050 1.00 0.00 O ATOM 965 CB VAL A 65 4.214 0.423 -0.794 1.00 0.00 C ATOM 966 CG1 VAL A 65 4.197 -1.041 -0.369 1.00 0.00 C ATOM 967 CG2 VAL A 65 3.960 1.300 0.405 1.00 0.00 C ATOM 0 H VAL A 65 4.596 1.613 -3.138 1.00 0.00 H new ATOM 0 HA VAL A 65 6.159 1.330 -0.701 1.00 0.00 H new ATOM 0 HB VAL A 65 3.427 0.559 -1.536 1.00 0.00 H new ATOM 0 HG11 VAL A 65 3.236 -1.276 0.090 1.00 0.00 H new ATOM 0 HG12 VAL A 65 4.347 -1.675 -1.243 1.00 0.00 H new ATOM 0 HG13 VAL A 65 4.996 -1.220 0.350 1.00 0.00 H new ATOM 0 HG21 VAL A 65 3.016 1.016 0.870 1.00 0.00 H new ATOM 0 HG22 VAL A 65 4.770 1.177 1.124 1.00 0.00 H new ATOM 0 HG23 VAL A 65 3.910 2.342 0.090 1.00 0.00 H new ATOM 977 N ASN A 66 7.118 -0.955 -1.003 1.00 0.00 N ATOM 978 CA ASN A 66 7.750 -2.228 -1.291 1.00 0.00 C ATOM 979 C ASN A 66 6.954 -3.363 -0.658 1.00 0.00 C ATOM 980 O ASN A 66 6.814 -3.438 0.562 1.00 0.00 O ATOM 981 CB ASN A 66 9.205 -2.253 -0.808 1.00 0.00 C ATOM 982 CG ASN A 66 9.906 -3.554 -1.154 1.00 0.00 C ATOM 983 OD1 ASN A 66 9.558 -4.220 -2.128 1.00 0.00 O ATOM 984 ND2 ASN A 66 10.916 -3.914 -0.378 1.00 0.00 N ATOM 0 H ASN A 66 7.331 -0.560 -0.087 1.00 0.00 H new ATOM 0 HA ASN A 66 7.761 -2.364 -2.372 1.00 0.00 H new ATOM 0 HB2 ASN A 66 9.748 -1.420 -1.255 1.00 0.00 H new ATOM 0 HB3 ASN A 66 9.229 -2.106 0.272 1.00 0.00 H new ATOM 0 HD21 ASN A 66 11.434 -4.769 -0.579 1.00 0.00 H new ATOM 0 HD22 ASN A 66 11.176 -3.336 0.421 1.00 0.00 H new ATOM 991 N VAL A 67 6.412 -4.231 -1.503 1.00 0.00 N ATOM 992 CA VAL A 67 5.598 -5.334 -1.020 1.00 0.00 C ATOM 993 C VAL A 67 6.451 -6.577 -0.834 1.00 0.00 C ATOM 994 O VAL A 67 7.141 -7.007 -1.748 1.00 0.00 O ATOM 995 CB VAL A 67 4.356 -5.580 -1.928 1.00 0.00 C ATOM 996 CG1 VAL A 67 4.293 -4.581 -3.066 1.00 0.00 C ATOM 997 CG2 VAL A 67 4.282 -7.001 -2.450 1.00 0.00 C ATOM 0 H VAL A 67 6.521 -4.192 -2.516 1.00 0.00 H new ATOM 0 HA VAL A 67 5.198 -5.066 -0.042 1.00 0.00 H new ATOM 0 HB VAL A 67 3.482 -5.431 -1.294 1.00 0.00 H new ATOM 0 HG11 VAL A 67 3.414 -4.782 -3.679 1.00 0.00 H new ATOM 0 HG12 VAL A 67 4.229 -3.571 -2.661 1.00 0.00 H new ATOM 0 HG13 VAL A 67 5.190 -4.670 -3.678 1.00 0.00 H new ATOM 0 HG21 VAL A 67 3.397 -7.113 -3.076 1.00 0.00 H new ATOM 0 HG22 VAL A 67 5.173 -7.219 -3.039 1.00 0.00 H new ATOM 0 HG23 VAL A 67 4.223 -7.694 -1.611 1.00 0.00 H new ATOM 1007 N PRO A 68 6.449 -7.125 0.394 1.00 0.00 N ATOM 1008 CA PRO A 68 7.274 -8.262 0.772 1.00 0.00 C ATOM 1009 C PRO A 68 6.569 -9.605 0.593 1.00 0.00 C ATOM 1010 O PRO A 68 5.367 -9.664 0.340 1.00 0.00 O ATOM 1011 CB PRO A 68 7.535 -7.989 2.251 1.00 0.00 C ATOM 1012 CG PRO A 68 6.301 -7.302 2.738 1.00 0.00 C ATOM 1013 CD PRO A 68 5.650 -6.647 1.538 1.00 0.00 C ATOM 0 HA PRO A 68 8.168 -8.347 0.155 1.00 0.00 H new ATOM 0 HB2 PRO A 68 7.714 -8.915 2.798 1.00 0.00 H new ATOM 0 HB3 PRO A 68 8.416 -7.362 2.388 1.00 0.00 H new ATOM 0 HG2 PRO A 68 5.621 -8.016 3.203 1.00 0.00 H new ATOM 0 HG3 PRO A 68 6.548 -6.558 3.495 1.00 0.00 H new ATOM 0 HD2 PRO A 68 4.604 -6.937 1.443 1.00 0.00 H new ATOM 0 HD3 PRO A 68 5.673 -5.560 1.615 1.00 0.00 H new ATOM 1021 N GLU A 69 7.338 -10.674 0.742 1.00 0.00 N ATOM 1022 CA GLU A 69 6.827 -12.023 0.540 1.00 0.00 C ATOM 1023 C GLU A 69 5.916 -12.456 1.690 1.00 0.00 C ATOM 1024 O GLU A 69 5.184 -13.438 1.581 1.00 0.00 O ATOM 1025 CB GLU A 69 7.987 -13.015 0.398 1.00 0.00 C ATOM 1026 CG GLU A 69 9.034 -12.614 -0.634 1.00 0.00 C ATOM 1027 CD GLU A 69 10.088 -11.670 -0.079 1.00 0.00 C ATOM 1028 OE1 GLU A 69 9.832 -10.452 -0.002 1.00 0.00 O ATOM 1029 OE2 GLU A 69 11.179 -12.145 0.292 1.00 0.00 O ATOM 0 H GLU A 69 8.323 -10.633 1.003 1.00 0.00 H new ATOM 0 HA GLU A 69 6.238 -12.018 -0.377 1.00 0.00 H new ATOM 0 HB2 GLU A 69 8.474 -13.128 1.367 1.00 0.00 H new ATOM 0 HB3 GLU A 69 7.584 -13.991 0.128 1.00 0.00 H new ATOM 0 HG2 GLU A 69 9.523 -13.511 -1.014 1.00 0.00 H new ATOM 0 HG3 GLU A 69 8.538 -12.138 -1.480 1.00 0.00 H new ATOM 1036 N THR A 70 5.950 -11.701 2.777 1.00 0.00 N ATOM 1037 CA THR A 70 5.197 -12.031 3.980 1.00 0.00 C ATOM 1038 C THR A 70 3.741 -11.565 3.901 1.00 0.00 C ATOM 1039 O THR A 70 3.097 -11.369 4.927 1.00 0.00 O ATOM 1040 CB THR A 70 5.868 -11.379 5.201 1.00 0.00 C ATOM 1041 OG1 THR A 70 6.262 -10.038 4.873 1.00 0.00 O ATOM 1042 CG2 THR A 70 7.086 -12.173 5.645 1.00 0.00 C ATOM 0 H THR A 70 6.498 -10.844 2.852 1.00 0.00 H new ATOM 0 HA THR A 70 5.195 -13.117 4.075 1.00 0.00 H new ATOM 0 HB THR A 70 5.150 -11.365 6.021 1.00 0.00 H new ATOM 0 HG1 THR A 70 6.688 -9.622 5.652 1.00 0.00 H new ATOM 0 HG21 THR A 70 7.540 -11.689 6.510 1.00 0.00 H new ATOM 0 HG22 THR A 70 6.783 -13.185 5.913 1.00 0.00 H new ATOM 0 HG23 THR A 70 7.810 -12.215 4.831 1.00 0.00 H new ATOM 1050 N ALA A 71 3.213 -11.419 2.691 1.00 0.00 N ATOM 1051 CA ALA A 71 1.865 -10.881 2.527 1.00 0.00 C ATOM 1052 C ALA A 71 0.880 -11.925 2.021 1.00 0.00 C ATOM 1053 O ALA A 71 1.272 -12.939 1.442 1.00 0.00 O ATOM 1054 CB ALA A 71 1.890 -9.682 1.591 1.00 0.00 C ATOM 0 H ALA A 71 3.688 -11.661 1.821 1.00 0.00 H new ATOM 0 HA ALA A 71 1.520 -10.567 3.512 1.00 0.00 H new ATOM 0 HB1 ALA A 71 0.880 -9.289 1.476 1.00 0.00 H new ATOM 0 HB2 ALA A 71 2.535 -8.908 2.008 1.00 0.00 H new ATOM 0 HB3 ALA A 71 2.273 -9.988 0.618 1.00 0.00 H new ATOM 1060 N ILE A 72 -0.403 -11.657 2.253 1.00 0.00 N ATOM 1061 CA ILE A 72 -1.476 -12.541 1.831 1.00 0.00 C ATOM 1062 C ILE A 72 -2.822 -11.822 2.003 1.00 0.00 C ATOM 1063 O ILE A 72 -2.873 -10.769 2.634 1.00 0.00 O ATOM 1064 CB ILE A 72 -1.446 -13.864 2.638 1.00 0.00 C ATOM 1065 CG1 ILE A 72 -2.096 -14.999 1.843 1.00 0.00 C ATOM 1066 CG2 ILE A 72 -2.137 -13.704 3.982 1.00 0.00 C ATOM 1067 CD1 ILE A 72 -1.387 -15.318 0.546 1.00 0.00 C ATOM 0 H ILE A 72 -0.723 -10.820 2.739 1.00 0.00 H new ATOM 0 HA ILE A 72 -1.341 -12.795 0.780 1.00 0.00 H new ATOM 0 HB ILE A 72 -0.401 -14.117 2.819 1.00 0.00 H new ATOM 0 HG12 ILE A 72 -2.122 -15.896 2.462 1.00 0.00 H new ATOM 0 HG13 ILE A 72 -3.130 -14.732 1.625 1.00 0.00 H new ATOM 0 HG21 ILE A 72 -2.100 -14.648 4.525 1.00 0.00 H new ATOM 0 HG22 ILE A 72 -1.631 -12.932 4.562 1.00 0.00 H new ATOM 0 HG23 ILE A 72 -3.177 -13.417 3.825 1.00 0.00 H new ATOM 0 HD11 ILE A 72 -1.905 -16.132 0.039 1.00 0.00 H new ATOM 0 HD12 ILE A 72 -1.384 -14.435 -0.094 1.00 0.00 H new ATOM 0 HD13 ILE A 72 -0.360 -15.617 0.757 1.00 0.00 H new ATOM 1079 N SER A 73 -3.889 -12.386 1.442 1.00 0.00 N ATOM 1080 CA SER A 73 -5.221 -11.769 1.453 1.00 0.00 C ATOM 1081 C SER A 73 -5.690 -11.372 2.858 1.00 0.00 C ATOM 1082 O SER A 73 -5.530 -12.145 3.809 1.00 0.00 O ATOM 1083 CB SER A 73 -6.216 -12.751 0.835 1.00 0.00 C ATOM 1084 OG SER A 73 -5.964 -14.069 1.285 1.00 0.00 O ATOM 0 H SER A 73 -3.858 -13.287 0.964 1.00 0.00 H new ATOM 0 HA SER A 73 -5.164 -10.847 0.874 1.00 0.00 H new ATOM 0 HB2 SER A 73 -7.233 -12.460 1.098 1.00 0.00 H new ATOM 0 HB3 SER A 73 -6.145 -12.713 -0.252 1.00 0.00 H new ATOM 0 HG SER A 73 -6.612 -14.682 0.880 1.00 0.00 H new ATOM 1090 N ASP A 74 -6.257 -10.150 2.980 1.00 0.00 N ATOM 1091 CA ASP A 74 -6.842 -9.675 4.247 1.00 0.00 C ATOM 1092 C ASP A 74 -5.813 -9.563 5.384 1.00 0.00 C ATOM 1093 O ASP A 74 -6.180 -9.248 6.518 1.00 0.00 O ATOM 1094 CB ASP A 74 -7.984 -10.596 4.700 1.00 0.00 C ATOM 1095 CG ASP A 74 -9.112 -10.686 3.697 1.00 0.00 C ATOM 1096 OD1 ASP A 74 -9.950 -9.763 3.656 1.00 0.00 O ATOM 1097 OD2 ASP A 74 -9.173 -11.687 2.953 1.00 0.00 O ATOM 0 H ASP A 74 -6.320 -9.478 2.215 1.00 0.00 H new ATOM 0 HA ASP A 74 -7.222 -8.674 4.041 1.00 0.00 H new ATOM 0 HB2 ASP A 74 -7.586 -11.595 4.880 1.00 0.00 H new ATOM 0 HB3 ASP A 74 -8.379 -10.234 5.649 1.00 0.00 H new ATOM 1102 N GLN A 75 -4.537 -9.803 5.093 1.00 0.00 N ATOM 1103 CA GLN A 75 -3.515 -9.832 6.140 1.00 0.00 C ATOM 1104 C GLN A 75 -2.972 -8.435 6.424 1.00 0.00 C ATOM 1105 O GLN A 75 -3.015 -7.557 5.563 1.00 0.00 O ATOM 1106 CB GLN A 75 -2.361 -10.753 5.748 1.00 0.00 C ATOM 1107 CG GLN A 75 -1.424 -11.076 6.901 1.00 0.00 C ATOM 1108 CD GLN A 75 -0.113 -11.674 6.443 1.00 0.00 C ATOM 1109 OE1 GLN A 75 0.019 -12.891 6.293 1.00 0.00 O ATOM 1110 NE2 GLN A 75 0.872 -10.819 6.240 1.00 0.00 N ATOM 0 H GLN A 75 -4.187 -9.979 4.151 1.00 0.00 H new ATOM 0 HA GLN A 75 -3.990 -10.214 7.044 1.00 0.00 H new ATOM 0 HB2 GLN A 75 -2.768 -11.682 5.350 1.00 0.00 H new ATOM 0 HB3 GLN A 75 -1.790 -10.285 4.946 1.00 0.00 H new ATOM 0 HG2 GLN A 75 -1.225 -10.166 7.467 1.00 0.00 H new ATOM 0 HG3 GLN A 75 -1.917 -11.771 7.580 1.00 0.00 H new ATOM 0 HE21 GLN A 75 0.717 -9.820 6.377 1.00 0.00 H new ATOM 0 HE22 GLN A 75 1.788 -11.157 5.947 1.00 0.00 H new ATOM 1119 N GLN A 76 -2.449 -8.248 7.633 1.00 0.00 N ATOM 1120 CA GLN A 76 -1.867 -6.970 8.023 1.00 0.00 C ATOM 1121 C GLN A 76 -0.432 -6.850 7.531 1.00 0.00 C ATOM 1122 O GLN A 76 0.382 -7.755 7.726 1.00 0.00 O ATOM 1123 CB GLN A 76 -1.922 -6.790 9.543 1.00 0.00 C ATOM 1124 CG GLN A 76 -1.321 -7.940 10.332 1.00 0.00 C ATOM 1125 CD GLN A 76 -1.290 -7.664 11.817 1.00 0.00 C ATOM 1126 OE1 GLN A 76 -2.247 -7.950 12.536 1.00 0.00 O ATOM 1127 NE2 GLN A 76 -0.184 -7.120 12.288 1.00 0.00 N ATOM 0 H GLN A 76 -2.417 -8.965 8.358 1.00 0.00 H new ATOM 0 HA GLN A 76 -2.456 -6.180 7.557 1.00 0.00 H new ATOM 0 HB2 GLN A 76 -1.399 -5.871 9.807 1.00 0.00 H new ATOM 0 HB3 GLN A 76 -2.962 -6.663 9.844 1.00 0.00 H new ATOM 0 HG2 GLN A 76 -1.898 -8.846 10.145 1.00 0.00 H new ATOM 0 HG3 GLN A 76 -0.307 -8.129 9.979 1.00 0.00 H new ATOM 0 HE21 GLN A 76 0.585 -6.899 11.656 1.00 0.00 H new ATOM 0 HE22 GLN A 76 -0.098 -6.920 13.285 1.00 0.00 H new ATOM 1136 N LEU A 77 -0.137 -5.730 6.884 1.00 0.00 N ATOM 1137 CA LEU A 77 1.188 -5.491 6.368 1.00 0.00 C ATOM 1138 C LEU A 77 1.550 -4.053 6.657 1.00 0.00 C ATOM 1139 O LEU A 77 0.855 -3.126 6.220 1.00 0.00 O ATOM 1140 CB LEU A 77 1.275 -5.740 4.849 1.00 0.00 C ATOM 1141 CG LEU A 77 1.435 -7.199 4.392 1.00 0.00 C ATOM 1142 CD1 LEU A 77 2.531 -7.896 5.181 1.00 0.00 C ATOM 1143 CD2 LEU A 77 0.123 -7.960 4.491 1.00 0.00 C ATOM 0 H LEU A 77 -0.803 -4.978 6.708 1.00 0.00 H new ATOM 0 HA LEU A 77 1.878 -6.183 6.851 1.00 0.00 H new ATOM 0 HB2 LEU A 77 0.374 -5.337 4.387 1.00 0.00 H new ATOM 0 HB3 LEU A 77 2.117 -5.168 4.459 1.00 0.00 H new ATOM 0 HG LEU A 77 1.728 -7.187 3.342 1.00 0.00 H new ATOM 0 HD11 LEU A 77 2.626 -8.927 4.840 1.00 0.00 H new ATOM 0 HD12 LEU A 77 3.476 -7.375 5.029 1.00 0.00 H new ATOM 0 HD13 LEU A 77 2.278 -7.886 6.241 1.00 0.00 H new ATOM 0 HD21 LEU A 77 0.273 -8.988 4.160 1.00 0.00 H new ATOM 0 HD22 LEU A 77 -0.222 -7.958 5.525 1.00 0.00 H new ATOM 0 HD23 LEU A 77 -0.624 -7.481 3.859 1.00 0.00 H new ATOM 1155 N LEU A 78 2.594 -3.858 7.432 1.00 0.00 N ATOM 1156 CA LEU A 78 3.054 -2.512 7.648 1.00 0.00 C ATOM 1157 C LEU A 78 4.005 -2.149 6.515 1.00 0.00 C ATOM 1158 O LEU A 78 5.185 -2.505 6.546 1.00 0.00 O ATOM 1159 CB LEU A 78 3.747 -2.349 9.009 1.00 0.00 C ATOM 1160 CG LEU A 78 2.848 -2.505 10.244 1.00 0.00 C ATOM 1161 CD1 LEU A 78 2.486 -3.967 10.486 1.00 0.00 C ATOM 1162 CD2 LEU A 78 3.529 -1.914 11.470 1.00 0.00 C ATOM 0 H LEU A 78 3.123 -4.589 7.907 1.00 0.00 H new ATOM 0 HA LEU A 78 2.195 -1.841 7.657 1.00 0.00 H new ATOM 0 HB2 LEU A 78 4.552 -3.081 9.075 1.00 0.00 H new ATOM 0 HB3 LEU A 78 4.210 -1.363 9.043 1.00 0.00 H new ATOM 0 HG LEU A 78 1.922 -1.960 10.058 1.00 0.00 H new ATOM 0 HD11 LEU A 78 1.849 -4.043 11.367 1.00 0.00 H new ATOM 0 HD12 LEU A 78 1.954 -4.358 9.619 1.00 0.00 H new ATOM 0 HD13 LEU A 78 3.396 -4.546 10.645 1.00 0.00 H new ATOM 0 HD21 LEU A 78 2.881 -2.031 12.338 1.00 0.00 H new ATOM 0 HD22 LEU A 78 4.471 -2.432 11.648 1.00 0.00 H new ATOM 0 HD23 LEU A 78 3.723 -0.855 11.303 1.00 0.00 H new ATOM 1174 N LEU A 79 3.480 -1.475 5.507 1.00 0.00 N ATOM 1175 CA LEU A 79 4.212 -1.310 4.266 1.00 0.00 C ATOM 1176 C LEU A 79 5.066 -0.043 4.249 1.00 0.00 C ATOM 1177 O LEU A 79 4.604 1.062 4.603 1.00 0.00 O ATOM 1178 CB LEU A 79 3.246 -1.328 3.083 1.00 0.00 C ATOM 1179 CG LEU A 79 2.504 -2.653 2.877 1.00 0.00 C ATOM 1180 CD1 LEU A 79 1.491 -2.535 1.750 1.00 0.00 C ATOM 1181 CD2 LEU A 79 3.491 -3.773 2.586 1.00 0.00 C ATOM 0 H LEU A 79 2.559 -1.037 5.523 1.00 0.00 H new ATOM 0 HA LEU A 79 4.902 -2.150 4.182 1.00 0.00 H new ATOM 0 HB2 LEU A 79 2.512 -0.534 3.220 1.00 0.00 H new ATOM 0 HB3 LEU A 79 3.802 -1.094 2.175 1.00 0.00 H new ATOM 0 HG LEU A 79 1.967 -2.890 3.796 1.00 0.00 H new ATOM 0 HD11 LEU A 79 0.977 -3.487 1.622 1.00 0.00 H new ATOM 0 HD12 LEU A 79 0.764 -1.760 1.994 1.00 0.00 H new ATOM 0 HD13 LEU A 79 2.005 -2.273 0.825 1.00 0.00 H new ATOM 0 HD21 LEU A 79 2.949 -4.708 2.442 1.00 0.00 H new ATOM 0 HD22 LEU A 79 4.053 -3.537 1.683 1.00 0.00 H new ATOM 0 HD23 LEU A 79 4.179 -3.878 3.425 1.00 0.00 H new ATOM 1193 N PRO A 80 6.334 -0.216 3.836 1.00 0.00 N ATOM 1194 CA PRO A 80 7.285 0.873 3.684 1.00 0.00 C ATOM 1195 C PRO A 80 7.067 1.637 2.383 1.00 0.00 C ATOM 1196 O PRO A 80 7.163 1.071 1.276 1.00 0.00 O ATOM 1197 CB PRO A 80 8.638 0.160 3.674 1.00 0.00 C ATOM 1198 CG PRO A 80 8.355 -1.188 3.111 1.00 0.00 C ATOM 1199 CD PRO A 80 6.935 -1.523 3.489 1.00 0.00 C ATOM 0 HA PRO A 80 7.194 1.619 4.473 1.00 0.00 H new ATOM 0 HB2 PRO A 80 9.364 0.698 3.065 1.00 0.00 H new ATOM 0 HB3 PRO A 80 9.055 0.089 4.679 1.00 0.00 H new ATOM 0 HG2 PRO A 80 8.478 -1.189 2.028 1.00 0.00 H new ATOM 0 HG3 PRO A 80 9.048 -1.928 3.511 1.00 0.00 H new ATOM 0 HD2 PRO A 80 6.405 -1.999 2.664 1.00 0.00 H new ATOM 0 HD3 PRO A 80 6.899 -2.214 4.331 1.00 0.00 H new ATOM 1207 N CYS A 81 6.746 2.914 2.529 1.00 0.00 N ATOM 1208 CA CYS A 81 6.516 3.789 1.399 1.00 0.00 C ATOM 1209 C CYS A 81 7.760 4.627 1.141 1.00 0.00 C ATOM 1210 O CYS A 81 8.010 5.620 1.828 1.00 0.00 O ATOM 1211 CB CYS A 81 5.310 4.688 1.671 1.00 0.00 C ATOM 1212 SG CYS A 81 4.154 4.824 0.273 1.00 0.00 S ATOM 0 H CYS A 81 6.639 3.369 3.436 1.00 0.00 H new ATOM 0 HA CYS A 81 6.306 3.189 0.513 1.00 0.00 H new ATOM 0 HB2 CYS A 81 4.772 4.303 2.537 1.00 0.00 H new ATOM 0 HB3 CYS A 81 5.665 5.685 1.933 1.00 0.00 H new ATOM 1217 N THR A 82 8.551 4.200 0.175 1.00 0.00 N ATOM 1218 CA THR A 82 9.779 4.889 -0.166 1.00 0.00 C ATOM 1219 C THR A 82 9.522 5.944 -1.234 1.00 0.00 C ATOM 1220 O THR A 82 8.983 5.641 -2.298 1.00 0.00 O ATOM 1221 CB THR A 82 10.840 3.888 -0.664 1.00 0.00 C ATOM 1222 OG1 THR A 82 11.114 2.925 0.363 1.00 0.00 O ATOM 1223 CG2 THR A 82 12.127 4.593 -1.065 1.00 0.00 C ATOM 0 H THR A 82 8.362 3.373 -0.391 1.00 0.00 H new ATOM 0 HA THR A 82 10.152 5.381 0.732 1.00 0.00 H new ATOM 0 HB THR A 82 10.443 3.386 -1.546 1.00 0.00 H new ATOM 0 HG1 THR A 82 11.787 2.289 0.044 1.00 0.00 H new ATOM 0 HG21 THR A 82 12.853 3.857 -1.411 1.00 0.00 H new ATOM 0 HG22 THR A 82 11.919 5.302 -1.866 1.00 0.00 H new ATOM 0 HG23 THR A 82 12.533 5.126 -0.205 1.00 0.00 H new ATOM 1231 N PRO A 83 9.866 7.207 -0.944 1.00 0.00 N ATOM 1232 CA PRO A 83 9.756 8.291 -1.918 1.00 0.00 C ATOM 1233 C PRO A 83 10.796 8.142 -3.024 1.00 0.00 C ATOM 1234 O PRO A 83 11.993 8.052 -2.753 1.00 0.00 O ATOM 1235 CB PRO A 83 10.022 9.548 -1.086 1.00 0.00 C ATOM 1236 CG PRO A 83 10.850 9.077 0.058 1.00 0.00 C ATOM 1237 CD PRO A 83 10.390 7.676 0.352 1.00 0.00 C ATOM 0 HA PRO A 83 8.789 8.310 -2.422 1.00 0.00 H new ATOM 0 HB2 PRO A 83 10.547 10.305 -1.669 1.00 0.00 H new ATOM 0 HB3 PRO A 83 9.091 9.999 -0.742 1.00 0.00 H new ATOM 0 HG2 PRO A 83 11.910 9.095 -0.194 1.00 0.00 H new ATOM 0 HG3 PRO A 83 10.718 9.722 0.927 1.00 0.00 H new ATOM 0 HD2 PRO A 83 11.210 7.050 0.704 1.00 0.00 H new ATOM 0 HD3 PRO A 83 9.622 7.660 1.125 1.00 0.00 H new ATOM 1245 N GLN A 84 10.340 8.092 -4.265 1.00 0.00 N ATOM 1246 CA GLN A 84 11.252 7.897 -5.378 1.00 0.00 C ATOM 1247 C GLN A 84 11.437 9.179 -6.179 1.00 0.00 C ATOM 1248 O GLN A 84 10.602 9.531 -7.015 1.00 0.00 O ATOM 1249 CB GLN A 84 10.765 6.776 -6.296 1.00 0.00 C ATOM 1250 CG GLN A 84 10.824 5.393 -5.666 1.00 0.00 C ATOM 1251 CD GLN A 84 10.548 4.294 -6.670 1.00 0.00 C ATOM 1252 OE1 GLN A 84 10.816 4.450 -7.862 1.00 0.00 O ATOM 1253 NE2 GLN A 84 10.041 3.166 -6.199 1.00 0.00 N ATOM 0 H GLN A 84 9.358 8.182 -4.524 1.00 0.00 H new ATOM 0 HA GLN A 84 12.217 7.613 -4.957 1.00 0.00 H new ATOM 0 HB2 GLN A 84 9.738 6.985 -6.594 1.00 0.00 H new ATOM 0 HB3 GLN A 84 11.367 6.776 -7.205 1.00 0.00 H new ATOM 0 HG2 GLN A 84 11.808 5.239 -5.223 1.00 0.00 H new ATOM 0 HG3 GLN A 84 10.097 5.333 -4.856 1.00 0.00 H new ATOM 0 HE21 GLN A 84 9.833 3.077 -5.205 1.00 0.00 H new ATOM 0 HE22 GLN A 84 9.859 2.386 -6.830 1.00 0.00 H new