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 60:sc= 0.552 USER MOD Set 1.2: A 35 GLN : amide:sc= -3.69! C(o=-3.1!,f=-12!) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot -27:sc= 0.346 USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 ASN : amide:sc= 1.83 K(o=1.8,f=-8!) USER MOD Single : A 30 ASN : amide:sc= -3.24! C(o=-3.2!,f=-11!) USER MOD Single : A 32 SER OG : rot -78:sc= -0.0985 USER MOD Single : A 34 GLN : amide:sc= -1.55! C(o=-1.6!,f=-3.3!) USER MOD Single : A 37 GLN :FLIP amide:sc= -0.206 F(o=-3!,f=-0.21) USER MOD Single : A 38 CYS SG : rot 180:sc=-0.00222 USER MOD Single : A 41 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 43 THR OG1 : rot 180:sc= 0 USER MOD Single : A 46 HIS : no HE2:sc= 1.12 K(o=1.1,f=-4.3!) USER MOD Single : A 47 MET CE :methyl 159:sc= -0.207 (180deg=-0.93) USER MOD ----------------------------------------------------------------- ATOM 99 N LYS A 8 -3.888 -0.797 -5.199 1.00 0.00 N ATOM 100 CA LYS A 8 -5.295 -0.426 -5.203 1.00 0.00 C ATOM 101 C LYS A 8 -5.400 1.082 -5.012 1.00 0.00 C ATOM 102 O LYS A 8 -4.840 1.634 -4.068 1.00 0.00 O ATOM 103 CB LYS A 8 -6.063 -1.169 -4.108 1.00 0.00 C ATOM 104 CG LYS A 8 -6.535 -2.548 -4.538 1.00 0.00 C ATOM 105 CD LYS A 8 -7.507 -2.443 -5.705 1.00 0.00 C ATOM 106 CE LYS A 8 -7.991 -3.805 -6.174 1.00 0.00 C ATOM 107 NZ LYS A 8 -9.012 -3.689 -7.247 1.00 0.00 N ATOM 0 HA LYS A 8 -5.742 -0.707 -6.156 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -5.426 -1.268 -3.229 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -6.926 -0.573 -3.810 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -5.679 -3.158 -4.825 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -7.018 -3.051 -3.700 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -8.363 -1.837 -5.409 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -7.023 -1.926 -6.534 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -7.144 -4.385 -6.540 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -8.411 -4.352 -5.330 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -9.317 -4.639 -7.540 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -9.831 -3.157 -6.891 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -8.603 -3.190 -8.063 1.00 0.00 H new ATOM 121 N ALA A 9 -6.120 1.739 -5.905 1.00 0.00 N ATOM 122 CA ALA A 9 -6.033 3.185 -6.021 1.00 0.00 C ATOM 123 C ALA A 9 -6.793 3.903 -4.919 1.00 0.00 C ATOM 124 O ALA A 9 -8.006 3.754 -4.775 1.00 0.00 O ATOM 125 CB ALA A 9 -6.541 3.629 -7.382 1.00 0.00 C ATOM 0 H ALA A 9 -6.768 1.297 -6.557 1.00 0.00 H new ATOM 0 HA ALA A 9 -4.982 3.455 -5.915 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -6.472 4.714 -7.460 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -5.936 3.170 -8.164 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -7.580 3.322 -7.500 1.00 0.00 H new ATOM 131 N CYS A 10 -6.053 4.680 -4.143 1.00 0.00 N ATOM 132 CA CYS A 10 -6.629 5.583 -3.163 1.00 0.00 C ATOM 133 C CYS A 10 -5.863 6.897 -3.220 1.00 0.00 C ATOM 134 O CYS A 10 -4.656 6.895 -3.462 1.00 0.00 O ATOM 135 CB CYS A 10 -6.542 4.964 -1.759 1.00 0.00 C ATOM 136 SG CYS A 10 -7.196 6.020 -0.422 1.00 0.00 S ATOM 0 H CYS A 10 -5.034 4.701 -4.177 1.00 0.00 H new ATOM 0 HA CYS A 10 -7.681 5.761 -3.384 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -7.087 4.020 -1.758 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -5.499 4.731 -1.543 1.00 0.00 H new ATOM 141 N THR A 11 -6.542 8.009 -2.976 1.00 0.00 N ATOM 142 CA THR A 11 -5.909 9.322 -3.059 1.00 0.00 C ATOM 143 C THR A 11 -6.606 10.338 -2.161 1.00 0.00 C ATOM 144 O THR A 11 -7.158 11.337 -2.622 1.00 0.00 O ATOM 145 CB THR A 11 -5.875 9.848 -4.507 1.00 0.00 C ATOM 146 OG1 THR A 11 -6.966 9.297 -5.261 1.00 0.00 O ATOM 147 CG2 THR A 11 -4.550 9.510 -5.176 1.00 0.00 C ATOM 0 H THR A 11 -7.529 8.031 -2.719 1.00 0.00 H new ATOM 0 HA THR A 11 -4.884 9.194 -2.712 1.00 0.00 H new ATOM 0 HB THR A 11 -5.977 10.933 -4.479 1.00 0.00 H new ATOM 0 HG1 THR A 11 -6.935 9.639 -6.179 1.00 0.00 H new ATOM 0 HG21 THR A 11 -4.550 9.892 -6.197 1.00 0.00 H new ATOM 0 HG22 THR A 11 -3.733 9.968 -4.618 1.00 0.00 H new ATOM 0 HG23 THR A 11 -4.416 8.428 -5.193 1.00 0.00 H new ATOM 155 N ARG A 12 -6.576 10.067 -0.867 1.00 0.00 N ATOM 156 CA ARG A 12 -7.094 11.001 0.122 1.00 0.00 C ATOM 157 C ARG A 12 -5.940 11.839 0.650 1.00 0.00 C ATOM 158 O ARG A 12 -6.130 12.770 1.436 1.00 0.00 O ATOM 159 CB ARG A 12 -7.728 10.250 1.295 1.00 0.00 C ATOM 160 CG ARG A 12 -8.293 8.887 0.933 1.00 0.00 C ATOM 161 CD ARG A 12 -8.802 8.159 2.168 1.00 0.00 C ATOM 162 NE ARG A 12 -7.851 8.231 3.281 1.00 0.00 N ATOM 163 CZ ARG A 12 -8.202 8.100 4.565 1.00 0.00 C ATOM 164 NH1 ARG A 12 -9.446 7.775 4.890 1.00 0.00 N ATOM 165 NH2 ARG A 12 -7.303 8.286 5.523 1.00 0.00 N ATOM 0 H ARG A 12 -6.197 9.205 -0.475 1.00 0.00 H new ATOM 0 HA ARG A 12 -7.851 11.629 -0.347 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -6.980 10.124 2.077 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -8.527 10.862 1.714 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -9.106 9.006 0.216 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -7.523 8.289 0.446 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -9.754 8.591 2.476 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -8.991 7.115 1.920 1.00 0.00 H new ATOM 0 HE ARG A 12 -6.867 8.390 3.064 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -10.141 7.623 4.159 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -9.708 7.677 5.871 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -6.343 8.529 5.281 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -7.572 8.186 6.502 1.00 0.00 H new ATOM 179 N GLU A 13 -4.749 11.506 0.175 1.00 0.00 N ATOM 180 CA GLU A 13 -3.509 11.928 0.797 1.00 0.00 C ATOM 181 C GLU A 13 -2.347 11.348 0.005 1.00 0.00 C ATOM 182 O GLU A 13 -2.522 10.351 -0.693 1.00 0.00 O ATOM 183 CB GLU A 13 -3.498 11.387 2.227 1.00 0.00 C ATOM 184 CG GLU A 13 -2.241 11.657 3.027 1.00 0.00 C ATOM 185 CD GLU A 13 -2.361 11.123 4.437 1.00 0.00 C ATOM 186 OE1 GLU A 13 -2.450 11.936 5.378 1.00 0.00 O ATOM 187 OE2 GLU A 13 -2.404 9.886 4.607 1.00 0.00 O ATOM 0 H GLU A 13 -4.618 10.932 -0.658 1.00 0.00 H new ATOM 0 HA GLU A 13 -3.420 13.014 0.812 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -4.345 11.815 2.763 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -3.656 10.309 2.188 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -1.387 11.195 2.532 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -2.050 12.730 3.057 1.00 0.00 H new ATOM 195 N TRP A 14 -1.180 11.963 0.084 1.00 0.00 N ATOM 196 CA TRP A 14 -0.013 11.409 -0.581 1.00 0.00 C ATOM 197 C TRP A 14 1.166 11.300 0.382 1.00 0.00 C ATOM 198 O TRP A 14 1.932 12.248 0.565 1.00 0.00 O ATOM 199 CB TRP A 14 0.371 12.268 -1.792 1.00 0.00 C ATOM 200 CG TRP A 14 1.480 11.688 -2.620 1.00 0.00 C ATOM 201 CD1 TRP A 14 2.810 11.998 -2.545 1.00 0.00 C ATOM 202 CD2 TRP A 14 1.356 10.699 -3.648 1.00 0.00 C ATOM 203 NE1 TRP A 14 3.517 11.262 -3.464 1.00 0.00 N ATOM 204 CE2 TRP A 14 2.647 10.455 -4.150 1.00 0.00 C ATOM 205 CE3 TRP A 14 0.279 9.990 -4.187 1.00 0.00 C ATOM 206 CZ2 TRP A 14 2.889 9.541 -5.172 1.00 0.00 C ATOM 207 CZ3 TRP A 14 0.521 9.083 -5.199 1.00 0.00 C ATOM 208 CH2 TRP A 14 1.818 8.861 -5.678 1.00 0.00 C ATOM 0 H TRP A 14 -1.016 12.832 0.593 1.00 0.00 H new ATOM 0 HA TRP A 14 -0.266 10.406 -0.926 1.00 0.00 H new ATOM 0 HB2 TRP A 14 -0.508 12.404 -2.423 1.00 0.00 H new ATOM 0 HB3 TRP A 14 0.669 13.257 -1.444 1.00 0.00 H new ATOM 0 HD1 TRP A 14 3.241 12.716 -1.863 1.00 0.00 H new ATOM 0 HE1 TRP A 14 4.525 11.308 -3.612 1.00 0.00 H new ATOM 0 HE3 TRP A 14 -0.724 10.149 -3.819 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 3.887 9.376 -5.551 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 -0.304 8.535 -5.629 1.00 0.00 H new ATOM 0 HH2 TRP A 14 1.975 8.137 -6.464 1.00 0.00 H new ATOM 219 N TYR A 15 1.279 10.144 1.015 1.00 0.00 N ATOM 220 CA TYR A 15 2.483 9.756 1.711 1.00 0.00 C ATOM 221 C TYR A 15 2.915 8.454 1.098 1.00 0.00 C ATOM 222 O TYR A 15 2.363 7.408 1.433 1.00 0.00 O ATOM 223 CB TYR A 15 2.254 9.578 3.217 1.00 0.00 C ATOM 224 CG TYR A 15 2.152 10.868 3.995 1.00 0.00 C ATOM 225 CD1 TYR A 15 0.929 11.487 4.186 1.00 0.00 C ATOM 226 CD2 TYR A 15 3.280 11.455 4.557 1.00 0.00 C ATOM 227 CE1 TYR A 15 0.827 12.656 4.911 1.00 0.00 C ATOM 228 CE2 TYR A 15 3.186 12.627 5.283 1.00 0.00 C ATOM 229 CZ TYR A 15 1.957 13.222 5.458 1.00 0.00 C ATOM 230 OH TYR A 15 1.849 14.381 6.188 1.00 0.00 O ATOM 0 H TYR A 15 0.533 9.450 1.058 1.00 0.00 H new ATOM 0 HA TYR A 15 3.241 10.533 1.611 1.00 0.00 H new ATOM 0 HB2 TYR A 15 1.339 9.006 3.367 1.00 0.00 H new ATOM 0 HB3 TYR A 15 3.071 8.985 3.628 1.00 0.00 H new ATOM 0 HD1 TYR A 15 0.039 11.047 3.760 1.00 0.00 H new ATOM 0 HD2 TYR A 15 4.245 10.988 4.424 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -0.136 13.126 5.049 1.00 0.00 H new ATOM 0 HE2 TYR A 15 4.072 13.074 5.711 1.00 0.00 H new ATOM 0 HH TYR A 15 2.736 14.651 6.506 1.00 0.00 H new ATOM 240 N PRO A 16 3.894 8.466 0.219 1.00 0.00 N ATOM 241 CA PRO A 16 4.247 7.273 -0.516 1.00 0.00 C ATOM 242 C PRO A 16 5.119 6.338 0.313 1.00 0.00 C ATOM 243 O PRO A 16 5.987 6.788 1.063 1.00 0.00 O ATOM 244 CB PRO A 16 4.977 7.835 -1.724 1.00 0.00 C ATOM 245 CG PRO A 16 5.616 9.092 -1.240 1.00 0.00 C ATOM 246 CD PRO A 16 4.726 9.626 -0.146 1.00 0.00 C ATOM 0 HA PRO A 16 3.390 6.657 -0.789 1.00 0.00 H new ATOM 0 HB2 PRO A 16 5.722 7.132 -2.097 1.00 0.00 H new ATOM 0 HB3 PRO A 16 4.287 8.034 -2.544 1.00 0.00 H new ATOM 0 HG2 PRO A 16 6.620 8.898 -0.864 1.00 0.00 H new ATOM 0 HG3 PRO A 16 5.713 9.815 -2.050 1.00 0.00 H new ATOM 0 HD2 PRO A 16 5.306 9.986 0.703 1.00 0.00 H new ATOM 0 HD3 PRO A 16 4.119 10.461 -0.495 1.00 0.00 H new ATOM 254 N VAL A 17 4.862 5.042 0.203 1.00 0.00 N ATOM 255 CA VAL A 17 5.591 4.044 0.977 1.00 0.00 C ATOM 256 C VAL A 17 5.809 2.781 0.153 1.00 0.00 C ATOM 257 O VAL A 17 5.471 2.721 -1.034 1.00 0.00 O ATOM 258 CB VAL A 17 4.859 3.658 2.289 1.00 0.00 C ATOM 259 CG1 VAL A 17 4.685 4.860 3.208 1.00 0.00 C ATOM 260 CG2 VAL A 17 3.514 3.007 1.988 1.00 0.00 C ATOM 0 H VAL A 17 4.151 4.655 -0.417 1.00 0.00 H new ATOM 0 HA VAL A 17 6.547 4.498 1.237 1.00 0.00 H new ATOM 0 HB VAL A 17 5.482 2.932 2.811 1.00 0.00 H new ATOM 0 HG11 VAL A 17 4.168 4.551 4.117 1.00 0.00 H new ATOM 0 HG12 VAL A 17 5.663 5.265 3.466 1.00 0.00 H new ATOM 0 HG13 VAL A 17 4.098 5.625 2.699 1.00 0.00 H new ATOM 0 HG21 VAL A 17 3.019 2.745 2.923 1.00 0.00 H new ATOM 0 HG22 VAL A 17 2.889 3.704 1.430 1.00 0.00 H new ATOM 0 HG23 VAL A 17 3.671 2.106 1.395 1.00 0.00 H new ATOM 270 N CYS A 18 6.379 1.775 0.788 1.00 0.00 N ATOM 271 CA CYS A 18 6.645 0.507 0.138 1.00 0.00 C ATOM 272 C CYS A 18 6.092 -0.648 0.964 1.00 0.00 C ATOM 273 O CYS A 18 6.264 -0.683 2.181 1.00 0.00 O ATOM 274 CB CYS A 18 8.149 0.343 -0.056 1.00 0.00 C ATOM 275 SG CYS A 18 8.654 -1.322 -0.602 1.00 0.00 S ATOM 0 H CYS A 18 6.670 1.813 1.765 1.00 0.00 H new ATOM 0 HA CYS A 18 6.150 0.497 -0.833 1.00 0.00 H new ATOM 0 HB2 CYS A 18 8.491 1.073 -0.789 1.00 0.00 H new ATOM 0 HB3 CYS A 18 8.653 0.574 0.883 1.00 0.00 H new ATOM 280 N GLY A 19 5.419 -1.574 0.295 1.00 0.00 N ATOM 281 CA GLY A 19 4.935 -2.770 0.948 1.00 0.00 C ATOM 282 C GLY A 19 6.027 -3.806 1.051 1.00 0.00 C ATOM 283 O GLY A 19 6.878 -3.881 0.166 1.00 0.00 O ATOM 0 H GLY A 19 5.199 -1.515 -0.699 1.00 0.00 H new ATOM 0 HA2 GLY A 19 4.568 -2.522 1.944 1.00 0.00 H new ATOM 0 HA3 GLY A 19 4.092 -3.178 0.390 1.00 0.00 H new ATOM 287 N SER A 20 5.983 -4.609 2.111 1.00 0.00 N ATOM 288 CA SER A 20 7.070 -5.523 2.470 1.00 0.00 C ATOM 289 C SER A 20 7.401 -6.542 1.380 1.00 0.00 C ATOM 290 O SER A 20 8.427 -7.209 1.462 1.00 0.00 O ATOM 291 CB SER A 20 6.725 -6.258 3.766 1.00 0.00 C ATOM 292 OG SER A 20 7.791 -7.080 4.203 1.00 0.00 O ATOM 0 H SER A 20 5.189 -4.646 2.750 1.00 0.00 H new ATOM 0 HA SER A 20 7.958 -4.904 2.601 1.00 0.00 H new ATOM 0 HB2 SER A 20 6.484 -5.532 4.542 1.00 0.00 H new ATOM 0 HB3 SER A 20 5.835 -6.868 3.612 1.00 0.00 H new ATOM 0 HG SER A 20 8.328 -7.357 3.431 1.00 0.00 H new ATOM 298 N ASP A 21 6.536 -6.690 0.386 1.00 0.00 N ATOM 299 CA ASP A 21 6.839 -7.576 -0.738 1.00 0.00 C ATOM 300 C ASP A 21 7.539 -6.805 -1.857 1.00 0.00 C ATOM 301 O ASP A 21 7.777 -7.336 -2.944 1.00 0.00 O ATOM 302 CB ASP A 21 5.568 -8.242 -1.268 1.00 0.00 C ATOM 303 CG ASP A 21 4.583 -7.248 -1.835 1.00 0.00 C ATOM 304 OD1 ASP A 21 4.408 -7.218 -3.071 1.00 0.00 O ATOM 305 OD2 ASP A 21 3.981 -6.496 -1.046 1.00 0.00 O ATOM 0 H ASP A 21 5.633 -6.219 0.331 1.00 0.00 H new ATOM 0 HA ASP A 21 7.510 -8.356 -0.379 1.00 0.00 H new ATOM 0 HB2 ASP A 21 5.835 -8.963 -2.040 1.00 0.00 H new ATOM 0 HB3 ASP A 21 5.092 -8.800 -0.462 1.00 0.00 H new ATOM 311 N GLY A 22 7.868 -5.549 -1.580 1.00 0.00 N ATOM 312 CA GLY A 22 8.589 -4.728 -2.532 1.00 0.00 C ATOM 313 C GLY A 22 7.665 -3.959 -3.450 1.00 0.00 C ATOM 314 O GLY A 22 8.030 -3.642 -4.584 1.00 0.00 O ATOM 0 H GLY A 22 7.645 -5.081 -0.702 1.00 0.00 H new ATOM 0 HA2 GLY A 22 9.226 -4.027 -1.993 1.00 0.00 H new ATOM 0 HA3 GLY A 22 9.245 -5.361 -3.129 1.00 0.00 H new ATOM 318 N VAL A 23 6.472 -3.640 -2.966 1.00 0.00 N ATOM 319 CA VAL A 23 5.458 -3.029 -3.812 1.00 0.00 C ATOM 320 C VAL A 23 5.289 -1.529 -3.516 1.00 0.00 C ATOM 321 O VAL A 23 5.406 -1.089 -2.370 1.00 0.00 O ATOM 322 CB VAL A 23 4.115 -3.771 -3.678 1.00 0.00 C ATOM 323 CG1 VAL A 23 3.639 -3.769 -2.244 1.00 0.00 C ATOM 324 CG2 VAL A 23 3.070 -3.174 -4.601 1.00 0.00 C ATOM 0 H VAL A 23 6.185 -3.793 -1.999 1.00 0.00 H new ATOM 0 HA VAL A 23 5.799 -3.117 -4.843 1.00 0.00 H new ATOM 0 HB VAL A 23 4.271 -4.807 -3.978 1.00 0.00 H new ATOM 0 HG11 VAL A 23 2.689 -4.299 -2.175 1.00 0.00 H new ATOM 0 HG12 VAL A 23 4.378 -4.265 -1.615 1.00 0.00 H new ATOM 0 HG13 VAL A 23 3.506 -2.741 -1.906 1.00 0.00 H new ATOM 0 HG21 VAL A 23 2.131 -3.716 -4.487 1.00 0.00 H new ATOM 0 HG22 VAL A 23 2.917 -2.125 -4.347 1.00 0.00 H new ATOM 0 HG23 VAL A 23 3.410 -3.251 -5.634 1.00 0.00 H new ATOM 334 N THR A 24 5.030 -0.751 -4.565 1.00 0.00 N ATOM 335 CA THR A 24 4.920 0.698 -4.461 1.00 0.00 C ATOM 336 C THR A 24 3.534 1.107 -3.988 1.00 0.00 C ATOM 337 O THR A 24 2.534 0.770 -4.618 1.00 0.00 O ATOM 338 CB THR A 24 5.118 1.352 -5.839 1.00 0.00 C ATOM 339 OG1 THR A 24 6.066 0.611 -6.616 1.00 0.00 O ATOM 340 CG2 THR A 24 5.563 2.797 -5.696 1.00 0.00 C ATOM 0 H THR A 24 4.891 -1.110 -5.510 1.00 0.00 H new ATOM 0 HA THR A 24 5.683 1.022 -3.753 1.00 0.00 H new ATOM 0 HB THR A 24 4.160 1.342 -6.358 1.00 0.00 H new ATOM 0 HG1 THR A 24 6.179 1.040 -7.490 1.00 0.00 H new ATOM 0 HG21 THR A 24 5.696 3.236 -6.685 1.00 0.00 H new ATOM 0 HG22 THR A 24 4.806 3.358 -5.148 1.00 0.00 H new ATOM 0 HG23 THR A 24 6.507 2.835 -5.152 1.00 0.00 H new ATOM 348 N TYR A 25 3.474 1.834 -2.879 1.00 0.00 N ATOM 349 CA TYR A 25 2.222 2.334 -2.376 1.00 0.00 C ATOM 350 C TYR A 25 2.165 3.852 -2.424 1.00 0.00 C ATOM 351 O TYR A 25 3.100 4.544 -2.020 1.00 0.00 O ATOM 352 CB TYR A 25 2.006 1.827 -0.964 1.00 0.00 C ATOM 353 CG TYR A 25 1.606 0.377 -0.943 1.00 0.00 C ATOM 354 CD1 TYR A 25 0.485 -0.051 -1.635 1.00 0.00 C ATOM 355 CD2 TYR A 25 2.357 -0.561 -0.265 1.00 0.00 C ATOM 356 CE1 TYR A 25 0.123 -1.376 -1.656 1.00 0.00 C ATOM 357 CE2 TYR A 25 1.997 -1.890 -0.275 1.00 0.00 C ATOM 358 CZ TYR A 25 0.880 -2.292 -0.977 1.00 0.00 C ATOM 359 OH TYR A 25 0.532 -3.621 -1.004 1.00 0.00 O ATOM 0 H TYR A 25 4.287 2.086 -2.316 1.00 0.00 H new ATOM 0 HA TYR A 25 1.420 1.966 -3.016 1.00 0.00 H new ATOM 0 HB2 TYR A 25 2.921 1.959 -0.387 1.00 0.00 H new ATOM 0 HB3 TYR A 25 1.234 2.424 -0.478 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -0.116 0.671 -2.168 1.00 0.00 H new ATOM 0 HD2 TYR A 25 3.236 -0.250 0.279 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -0.752 -1.692 -2.204 1.00 0.00 H new ATOM 0 HE2 TYR A 25 2.587 -2.615 0.265 1.00 0.00 H new ATOM 0 HH TYR A 25 0.542 -3.943 -1.930 1.00 0.00 H new ATOM 369 N SER A 26 1.048 4.347 -2.937 1.00 0.00 N ATOM 370 CA SER A 26 0.827 5.772 -3.141 1.00 0.00 C ATOM 371 C SER A 26 0.642 6.512 -1.822 1.00 0.00 C ATOM 372 O SER A 26 0.961 7.695 -1.717 1.00 0.00 O ATOM 373 CB SER A 26 -0.404 5.966 -4.026 1.00 0.00 C ATOM 374 OG SER A 26 -0.189 5.418 -5.316 1.00 0.00 O ATOM 0 H SER A 26 0.262 3.765 -3.226 1.00 0.00 H new ATOM 0 HA SER A 26 1.709 6.189 -3.627 1.00 0.00 H new ATOM 0 HB2 SER A 26 -1.269 5.490 -3.563 1.00 0.00 H new ATOM 0 HB3 SER A 26 -0.633 7.028 -4.111 1.00 0.00 H new ATOM 0 HG SER A 26 -0.989 5.551 -5.866 1.00 0.00 H new ATOM 380 N ASN A 27 0.127 5.808 -0.824 1.00 0.00 N ATOM 381 CA ASN A 27 -0.185 6.415 0.465 1.00 0.00 C ATOM 382 C ASN A 27 -0.587 5.345 1.475 1.00 0.00 C ATOM 383 O ASN A 27 -0.816 4.197 1.090 1.00 0.00 O ATOM 384 CB ASN A 27 -1.294 7.483 0.318 1.00 0.00 C ATOM 385 CG ASN A 27 -2.570 6.960 -0.323 1.00 0.00 C ATOM 386 OD1 ASN A 27 -2.961 5.816 -0.131 1.00 0.00 O ATOM 387 ND2 ASN A 27 -3.233 7.805 -1.094 1.00 0.00 N ATOM 0 H ASN A 27 -0.085 4.812 -0.881 1.00 0.00 H new ATOM 0 HA ASN A 27 0.711 6.914 0.835 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -1.532 7.884 1.303 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -0.911 8.311 -0.279 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -4.097 7.510 -1.549 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -2.881 8.752 -1.234 1.00 0.00 H new ATOM 394 N PRO A 28 -0.648 5.683 2.777 1.00 0.00 N ATOM 395 CA PRO A 28 -1.062 4.733 3.816 1.00 0.00 C ATOM 396 C PRO A 28 -2.381 4.032 3.481 1.00 0.00 C ATOM 397 O PRO A 28 -2.496 2.820 3.636 1.00 0.00 O ATOM 398 CB PRO A 28 -1.217 5.611 5.061 1.00 0.00 C ATOM 399 CG PRO A 28 -0.286 6.751 4.831 1.00 0.00 C ATOM 400 CD PRO A 28 -0.292 6.997 3.347 1.00 0.00 C ATOM 0 HA PRO A 28 -0.341 3.925 3.937 1.00 0.00 H new ATOM 0 HB2 PRO A 28 -2.245 5.955 5.179 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -0.958 5.064 5.967 1.00 0.00 H new ATOM 0 HG2 PRO A 28 -0.612 7.637 5.375 1.00 0.00 H new ATOM 0 HG3 PRO A 28 0.718 6.513 5.183 1.00 0.00 H new ATOM 0 HD2 PRO A 28 -1.017 7.763 3.071 1.00 0.00 H new ATOM 0 HD3 PRO A 28 0.681 7.337 2.993 1.00 0.00 H new ATOM 408 N CYS A 29 -3.355 4.804 3.002 1.00 0.00 N ATOM 409 CA CYS A 29 -4.670 4.278 2.621 1.00 0.00 C ATOM 410 C CYS A 29 -4.546 3.141 1.606 1.00 0.00 C ATOM 411 O CYS A 29 -5.188 2.100 1.735 1.00 0.00 O ATOM 412 CB CYS A 29 -5.524 5.408 2.036 1.00 0.00 C ATOM 413 SG CYS A 29 -7.075 4.866 1.248 1.00 0.00 S ATOM 0 H CYS A 29 -3.258 5.810 2.866 1.00 0.00 H new ATOM 0 HA CYS A 29 -5.148 3.877 3.515 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -5.765 6.112 2.833 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -4.930 5.950 1.300 1.00 0.00 H new ATOM 418 N ASN A 30 -3.716 3.361 0.603 1.00 0.00 N ATOM 419 CA ASN A 30 -3.442 2.370 -0.427 1.00 0.00 C ATOM 420 C ASN A 30 -2.869 1.095 0.194 1.00 0.00 C ATOM 421 O ASN A 30 -3.324 -0.009 -0.113 1.00 0.00 O ATOM 422 CB ASN A 30 -2.482 3.005 -1.450 1.00 0.00 C ATOM 423 CG ASN A 30 -1.886 2.052 -2.470 1.00 0.00 C ATOM 424 OD1 ASN A 30 -0.820 2.322 -3.013 1.00 0.00 O ATOM 425 ND2 ASN A 30 -2.542 0.940 -2.741 1.00 0.00 N ATOM 0 H ASN A 30 -3.209 4.237 0.477 1.00 0.00 H new ATOM 0 HA ASN A 30 -4.360 2.076 -0.936 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -3.016 3.792 -1.983 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -1.667 3.484 -0.908 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -2.165 0.277 -3.418 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -3.427 0.743 -2.273 1.00 0.00 H new ATOM 432 N PHE A 31 -1.913 1.253 1.107 1.00 0.00 N ATOM 433 CA PHE A 31 -1.314 0.119 1.792 1.00 0.00 C ATOM 434 C PHE A 31 -2.337 -0.575 2.689 1.00 0.00 C ATOM 435 O PHE A 31 -2.500 -1.783 2.623 1.00 0.00 O ATOM 436 CB PHE A 31 -0.105 0.584 2.623 1.00 0.00 C ATOM 437 CG PHE A 31 0.504 -0.478 3.506 1.00 0.00 C ATOM 438 CD1 PHE A 31 0.055 -0.656 4.808 1.00 0.00 C ATOM 439 CD2 PHE A 31 1.530 -1.290 3.044 1.00 0.00 C ATOM 440 CE1 PHE A 31 0.615 -1.620 5.625 1.00 0.00 C ATOM 441 CE2 PHE A 31 2.091 -2.256 3.856 1.00 0.00 C ATOM 442 CZ PHE A 31 1.634 -2.420 5.147 1.00 0.00 C ATOM 0 H PHE A 31 -1.539 2.159 1.387 1.00 0.00 H new ATOM 0 HA PHE A 31 -0.976 -0.597 1.043 1.00 0.00 H new ATOM 0 HB2 PHE A 31 0.663 0.956 1.944 1.00 0.00 H new ATOM 0 HB3 PHE A 31 -0.412 1.423 3.247 1.00 0.00 H new ATOM 0 HD1 PHE A 31 -0.742 -0.033 5.187 1.00 0.00 H new ATOM 0 HD2 PHE A 31 1.895 -1.165 2.035 1.00 0.00 H new ATOM 0 HE1 PHE A 31 0.256 -1.747 6.636 1.00 0.00 H new ATOM 0 HE2 PHE A 31 2.887 -2.882 3.481 1.00 0.00 H new ATOM 0 HZ PHE A 31 2.073 -3.174 5.784 1.00 0.00 H new ATOM 452 N SER A 32 -3.046 0.203 3.500 1.00 0.00 N ATOM 453 CA SER A 32 -3.970 -0.354 4.480 1.00 0.00 C ATOM 454 C SER A 32 -5.127 -1.087 3.813 1.00 0.00 C ATOM 455 O SER A 32 -5.431 -2.228 4.168 1.00 0.00 O ATOM 456 CB SER A 32 -4.488 0.744 5.418 1.00 0.00 C ATOM 457 OG SER A 32 -4.997 1.851 4.696 1.00 0.00 O ATOM 0 H SER A 32 -2.998 1.222 3.498 1.00 0.00 H new ATOM 0 HA SER A 32 -3.420 -1.086 5.072 1.00 0.00 H new ATOM 0 HB2 SER A 32 -5.270 0.336 6.059 1.00 0.00 H new ATOM 0 HB3 SER A 32 -3.681 1.075 6.071 1.00 0.00 H new ATOM 0 HG SER A 32 -4.253 2.401 4.373 1.00 0.00 H new ATOM 463 N ALA A 33 -5.759 -0.439 2.840 1.00 0.00 N ATOM 464 CA ALA A 33 -6.917 -1.012 2.168 1.00 0.00 C ATOM 465 C ALA A 33 -6.531 -2.244 1.364 1.00 0.00 C ATOM 466 O ALA A 33 -7.197 -3.274 1.435 1.00 0.00 O ATOM 467 CB ALA A 33 -7.579 0.016 1.266 1.00 0.00 C ATOM 0 H ALA A 33 -5.488 0.484 2.500 1.00 0.00 H new ATOM 0 HA ALA A 33 -7.629 -1.314 2.936 1.00 0.00 H new ATOM 0 HB1 ALA A 33 -8.442 -0.433 0.774 1.00 0.00 H new ATOM 0 HB2 ALA A 33 -7.905 0.868 1.863 1.00 0.00 H new ATOM 0 HB3 ALA A 33 -6.866 0.352 0.513 1.00 0.00 H new ATOM 473 N GLN A 34 -5.434 -2.159 0.628 1.00 0.00 N ATOM 474 CA GLN A 34 -4.999 -3.281 -0.184 1.00 0.00 C ATOM 475 C GLN A 34 -4.551 -4.439 0.700 1.00 0.00 C ATOM 476 O GLN A 34 -4.755 -5.605 0.365 1.00 0.00 O ATOM 477 CB GLN A 34 -3.895 -2.847 -1.146 1.00 0.00 C ATOM 478 CG GLN A 34 -3.253 -3.996 -1.901 1.00 0.00 C ATOM 479 CD GLN A 34 -2.583 -3.544 -3.174 1.00 0.00 C ATOM 480 OE1 GLN A 34 -2.191 -2.386 -3.307 1.00 0.00 O ATOM 481 NE2 GLN A 34 -2.442 -4.459 -4.119 1.00 0.00 N ATOM 0 H GLN A 34 -4.836 -1.335 0.577 1.00 0.00 H new ATOM 0 HA GLN A 34 -5.841 -3.630 -0.782 1.00 0.00 H new ATOM 0 HB2 GLN A 34 -4.309 -2.139 -1.864 1.00 0.00 H new ATOM 0 HB3 GLN A 34 -3.125 -2.318 -0.585 1.00 0.00 H new ATOM 0 HG2 GLN A 34 -2.518 -4.483 -1.260 1.00 0.00 H new ATOM 0 HG3 GLN A 34 -4.013 -4.741 -2.138 1.00 0.00 H new ATOM 0 HE21 GLN A 34 -2.783 -5.408 -3.965 1.00 0.00 H new ATOM 0 HE22 GLN A 34 -1.993 -4.215 -5.002 1.00 0.00 H new ATOM 490 N GLN A 35 -3.979 -4.111 1.846 1.00 0.00 N ATOM 491 CA GLN A 35 -3.505 -5.118 2.782 1.00 0.00 C ATOM 492 C GLN A 35 -4.669 -5.805 3.485 1.00 0.00 C ATOM 493 O GLN A 35 -4.686 -7.025 3.618 1.00 0.00 O ATOM 494 CB GLN A 35 -2.561 -4.481 3.801 1.00 0.00 C ATOM 495 CG GLN A 35 -1.074 -4.472 3.420 1.00 0.00 C ATOM 496 CD GLN A 35 -0.751 -4.345 1.943 1.00 0.00 C ATOM 497 OE1 GLN A 35 -1.455 -4.824 1.059 1.00 0.00 O ATOM 498 NE2 GLN A 35 0.356 -3.691 1.681 1.00 0.00 N ATOM 0 H GLN A 35 -3.831 -3.149 2.152 1.00 0.00 H new ATOM 0 HA GLN A 35 -2.960 -5.878 2.222 1.00 0.00 H new ATOM 0 HB2 GLN A 35 -2.880 -3.452 3.970 1.00 0.00 H new ATOM 0 HB3 GLN A 35 -2.671 -5.008 4.749 1.00 0.00 H new ATOM 0 HG2 GLN A 35 -0.593 -3.647 3.946 1.00 0.00 H new ATOM 0 HG3 GLN A 35 -0.622 -5.393 3.789 1.00 0.00 H new ATOM 0 HE21 GLN A 35 0.914 -3.307 2.444 1.00 0.00 H new ATOM 0 HE22 GLN A 35 0.658 -3.566 0.715 1.00 0.00 H new ATOM 507 N GLU A 36 -5.658 -5.024 3.910 1.00 0.00 N ATOM 508 CA GLU A 36 -6.807 -5.592 4.605 1.00 0.00 C ATOM 509 C GLU A 36 -7.628 -6.458 3.655 1.00 0.00 C ATOM 510 O GLU A 36 -8.270 -7.421 4.074 1.00 0.00 O ATOM 511 CB GLU A 36 -7.694 -4.499 5.224 1.00 0.00 C ATOM 512 CG GLU A 36 -8.450 -3.651 4.210 1.00 0.00 C ATOM 513 CD GLU A 36 -9.460 -2.728 4.860 1.00 0.00 C ATOM 514 OE1 GLU A 36 -10.271 -3.215 5.676 1.00 0.00 O ATOM 515 OE2 GLU A 36 -9.463 -1.520 4.553 1.00 0.00 O ATOM 0 H GLU A 36 -5.688 -4.012 3.788 1.00 0.00 H new ATOM 0 HA GLU A 36 -6.426 -6.212 5.417 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -8.414 -4.969 5.894 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -7.071 -3.845 5.833 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -7.738 -3.058 3.635 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -8.962 -4.305 3.505 1.00 0.00 H new ATOM 523 N GLN A 37 -7.602 -6.114 2.372 1.00 0.00 N ATOM 524 CA GLN A 37 -8.340 -6.867 1.369 1.00 0.00 C ATOM 525 C GLN A 37 -7.557 -8.075 0.879 1.00 0.00 C ATOM 526 O GLN A 37 -8.139 -9.113 0.567 1.00 0.00 O ATOM 527 CB GLN A 37 -8.637 -5.992 0.157 1.00 0.00 C ATOM 528 CG GLN A 37 -9.558 -4.822 0.427 1.00 0.00 C ATOM 529 CD GLN A 37 -9.539 -3.833 -0.719 1.00 0.00 C ATOM 530 OE1 GLN A 37 -8.404 -3.757 -1.403 1.00 0.00 O flip ATOM 531 NE2 GLN A 37 -10.524 -3.152 -0.994 1.00 0.00 N flip ATOM 0 H GLN A 37 -7.078 -5.320 2.004 1.00 0.00 H new ATOM 0 HA GLN A 37 -9.262 -7.198 1.846 1.00 0.00 H new ATOM 0 HB2 GLN A 37 -7.695 -5.611 -0.237 1.00 0.00 H new ATOM 0 HB3 GLN A 37 -9.081 -6.613 -0.621 1.00 0.00 H new ATOM 0 HG2 GLN A 37 -10.574 -5.184 0.581 1.00 0.00 H new ATOM 0 HG3 GLN A 37 -9.255 -4.322 1.347 1.00 0.00 H new ATOM 0 HE21 GLN A 37 -11.377 -3.242 -0.442 1.00 0.00 H new ATOM 0 HE22 GLN A 37 -10.489 -2.496 -1.775 1.00 0.00 H new ATOM 540 N CYS A 38 -6.243 -7.940 0.799 1.00 0.00 N ATOM 541 CA CYS A 38 -5.448 -8.897 0.049 1.00 0.00 C ATOM 542 C CYS A 38 -4.287 -9.483 0.855 1.00 0.00 C ATOM 543 O CYS A 38 -4.290 -10.678 1.152 1.00 0.00 O ATOM 544 CB CYS A 38 -4.962 -8.235 -1.237 1.00 0.00 C ATOM 545 SG CYS A 38 -6.324 -7.804 -2.369 1.00 0.00 S ATOM 0 H CYS A 38 -5.711 -7.188 1.237 1.00 0.00 H new ATOM 0 HA CYS A 38 -6.084 -9.749 -0.191 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -4.404 -7.333 -0.987 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -4.271 -8.906 -1.747 1.00 0.00 H new ATOM 0 HG CYS A 38 -5.839 -7.245 -3.438 1.00 0.00 H new ATOM 550 N ASP A 39 -3.301 -8.668 1.214 1.00 0.00 N ATOM 551 CA ASP A 39 -2.136 -9.192 1.926 1.00 0.00 C ATOM 552 C ASP A 39 -1.970 -8.521 3.283 1.00 0.00 C ATOM 553 O ASP A 39 -1.292 -7.504 3.407 1.00 0.00 O ATOM 554 CB ASP A 39 -0.856 -9.017 1.111 1.00 0.00 C ATOM 555 CG ASP A 39 0.262 -9.910 1.618 1.00 0.00 C ATOM 556 OD1 ASP A 39 0.630 -9.813 2.809 1.00 0.00 O ATOM 557 OD2 ASP A 39 0.776 -10.728 0.826 1.00 0.00 O ATOM 0 H ASP A 39 -3.281 -7.665 1.030 1.00 0.00 H new ATOM 0 HA ASP A 39 -2.311 -10.257 2.077 1.00 0.00 H new ATOM 0 HB2 ASP A 39 -1.057 -9.246 0.064 1.00 0.00 H new ATOM 0 HB3 ASP A 39 -0.537 -7.976 1.154 1.00 0.00 H new ATOM 563 N PRO A 40 -2.583 -9.096 4.319 1.00 0.00 N ATOM 564 CA PRO A 40 -2.507 -8.578 5.686 1.00 0.00 C ATOM 565 C PRO A 40 -1.137 -8.813 6.323 1.00 0.00 C ATOM 566 O PRO A 40 -0.837 -8.275 7.389 1.00 0.00 O ATOM 567 CB PRO A 40 -3.583 -9.377 6.446 1.00 0.00 C ATOM 568 CG PRO A 40 -4.362 -10.104 5.400 1.00 0.00 C ATOM 569 CD PRO A 40 -3.415 -10.301 4.254 1.00 0.00 C ATOM 0 HA PRO A 40 -2.660 -7.499 5.711 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -3.128 -10.074 7.150 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -4.227 -8.714 7.024 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -4.726 -11.060 5.776 1.00 0.00 H new ATOM 0 HG3 PRO A 40 -5.236 -9.529 5.092 1.00 0.00 H new ATOM 0 HD2 PRO A 40 -2.823 -11.209 4.368 1.00 0.00 H new ATOM 0 HD3 PRO A 40 -3.941 -10.380 3.302 1.00 0.00 H new ATOM 577 N ASN A 41 -0.315 -9.636 5.683 1.00 0.00 N ATOM 578 CA ASN A 41 0.893 -10.143 6.316 1.00 0.00 C ATOM 579 C ASN A 41 2.118 -9.266 6.090 1.00 0.00 C ATOM 580 O ASN A 41 3.063 -9.325 6.882 1.00 0.00 O ATOM 581 CB ASN A 41 1.174 -11.564 5.840 1.00 0.00 C ATOM 582 CG ASN A 41 0.149 -12.544 6.363 1.00 0.00 C ATOM 583 OD1 ASN A 41 -0.845 -12.841 5.702 1.00 0.00 O ATOM 584 ND2 ASN A 41 0.374 -13.027 7.572 1.00 0.00 N ATOM 0 H ASN A 41 -0.464 -9.965 4.729 1.00 0.00 H new ATOM 0 HA ASN A 41 0.703 -10.134 7.389 1.00 0.00 H new ATOM 0 HB2 ASN A 41 1.177 -11.588 4.750 1.00 0.00 H new ATOM 0 HB3 ASN A 41 2.168 -11.868 6.169 1.00 0.00 H new ATOM 0 HD21 ASN A 41 -0.291 -13.675 7.994 1.00 0.00 H new ATOM 0 HD22 ASN A 41 1.213 -12.752 8.083 1.00 0.00 H new ATOM 591 N ILE A 42 2.121 -8.453 5.043 1.00 0.00 N ATOM 592 CA ILE A 42 3.267 -7.587 4.806 1.00 0.00 C ATOM 593 C ILE A 42 3.208 -6.342 5.679 1.00 0.00 C ATOM 594 O ILE A 42 2.161 -5.983 6.227 1.00 0.00 O ATOM 595 CB ILE A 42 3.413 -7.145 3.335 1.00 0.00 C ATOM 596 CG1 ILE A 42 2.241 -6.270 2.917 1.00 0.00 C ATOM 597 CG2 ILE A 42 3.541 -8.348 2.413 1.00 0.00 C ATOM 598 CD1 ILE A 42 2.263 -5.884 1.457 1.00 0.00 C ATOM 0 H ILE A 42 1.366 -8.375 4.362 1.00 0.00 H new ATOM 0 HA ILE A 42 4.136 -8.193 5.064 1.00 0.00 H new ATOM 0 HB ILE A 42 4.327 -6.557 3.250 1.00 0.00 H new ATOM 0 HG12 ILE A 42 1.311 -6.797 3.131 1.00 0.00 H new ATOM 0 HG13 ILE A 42 2.241 -5.364 3.523 1.00 0.00 H new ATOM 0 HG21 ILE A 42 3.642 -8.007 1.383 1.00 0.00 H new ATOM 0 HG22 ILE A 42 4.421 -8.928 2.692 1.00 0.00 H new ATOM 0 HG23 ILE A 42 2.652 -8.972 2.503 1.00 0.00 H new ATOM 0 HD11 ILE A 42 1.397 -5.261 1.232 1.00 0.00 H new ATOM 0 HD12 ILE A 42 3.176 -5.329 1.241 1.00 0.00 H new ATOM 0 HD13 ILE A 42 2.232 -6.784 0.842 1.00 0.00 H new ATOM 610 N THR A 43 4.349 -5.697 5.793 1.00 0.00 N ATOM 611 CA THR A 43 4.498 -4.495 6.592 1.00 0.00 C ATOM 612 C THR A 43 5.039 -3.369 5.727 1.00 0.00 C ATOM 613 O THR A 43 5.452 -3.606 4.593 1.00 0.00 O ATOM 614 CB THR A 43 5.465 -4.735 7.768 1.00 0.00 C ATOM 615 OG1 THR A 43 6.640 -5.416 7.301 1.00 0.00 O ATOM 616 CG2 THR A 43 4.801 -5.555 8.862 1.00 0.00 C ATOM 0 H THR A 43 5.208 -5.993 5.330 1.00 0.00 H new ATOM 0 HA THR A 43 3.519 -4.225 6.989 1.00 0.00 H new ATOM 0 HB THR A 43 5.743 -3.766 8.184 1.00 0.00 H new ATOM 0 HG1 THR A 43 7.252 -5.565 8.052 1.00 0.00 H new ATOM 0 HG21 THR A 43 5.505 -5.709 9.679 1.00 0.00 H new ATOM 0 HG22 THR A 43 3.925 -5.024 9.234 1.00 0.00 H new ATOM 0 HG23 THR A 43 4.496 -6.521 8.459 1.00 0.00 H new ATOM 624 N ILE A 44 5.001 -2.146 6.228 1.00 0.00 N ATOM 625 CA ILE A 44 5.632 -1.043 5.525 1.00 0.00 C ATOM 626 C ILE A 44 7.145 -1.234 5.546 1.00 0.00 C ATOM 627 O ILE A 44 7.765 -1.272 6.609 1.00 0.00 O ATOM 628 CB ILE A 44 5.271 0.319 6.155 1.00 0.00 C ATOM 629 CG1 ILE A 44 3.753 0.525 6.128 1.00 0.00 C ATOM 630 CG2 ILE A 44 5.983 1.450 5.421 1.00 0.00 C ATOM 631 CD1 ILE A 44 3.305 1.828 6.753 1.00 0.00 C ATOM 0 H ILE A 44 4.547 -1.894 7.106 1.00 0.00 H new ATOM 0 HA ILE A 44 5.265 -1.040 4.499 1.00 0.00 H new ATOM 0 HB ILE A 44 5.603 0.326 7.193 1.00 0.00 H new ATOM 0 HG12 ILE A 44 3.409 0.491 5.094 1.00 0.00 H new ATOM 0 HG13 ILE A 44 3.274 -0.302 6.651 1.00 0.00 H new ATOM 0 HG21 ILE A 44 5.718 2.404 5.877 1.00 0.00 H new ATOM 0 HG22 ILE A 44 7.061 1.304 5.486 1.00 0.00 H new ATOM 0 HG23 ILE A 44 5.680 1.452 4.374 1.00 0.00 H new ATOM 0 HD11 ILE A 44 2.219 1.904 6.697 1.00 0.00 H new ATOM 0 HD12 ILE A 44 3.618 1.857 7.797 1.00 0.00 H new ATOM 0 HD13 ILE A 44 3.755 2.663 6.216 1.00 0.00 H new ATOM 643 N ALA A 45 7.729 -1.358 4.360 1.00 0.00 N ATOM 644 CA ALA A 45 9.155 -1.614 4.230 1.00 0.00 C ATOM 645 C ALA A 45 9.950 -0.331 4.419 1.00 0.00 C ATOM 646 O ALA A 45 10.888 -0.283 5.216 1.00 0.00 O ATOM 647 CB ALA A 45 9.461 -2.246 2.878 1.00 0.00 C ATOM 0 H ALA A 45 7.233 -1.285 3.472 1.00 0.00 H new ATOM 0 HA ALA A 45 9.452 -2.314 5.010 1.00 0.00 H new ATOM 0 HB1 ALA A 45 10.532 -2.431 2.797 1.00 0.00 H new ATOM 0 HB2 ALA A 45 8.922 -3.189 2.787 1.00 0.00 H new ATOM 0 HB3 ALA A 45 9.148 -1.571 2.082 1.00 0.00 H new ATOM 653 N HIS A 46 9.554 0.714 3.709 1.00 0.00 N ATOM 654 CA HIS A 46 10.205 2.009 3.832 1.00 0.00 C ATOM 655 C HIS A 46 9.287 3.100 3.308 1.00 0.00 C ATOM 656 O HIS A 46 8.333 2.818 2.582 1.00 0.00 O ATOM 657 CB HIS A 46 11.552 2.039 3.083 1.00 0.00 C ATOM 658 CG HIS A 46 11.452 2.026 1.582 1.00 0.00 C ATOM 659 ND1 HIS A 46 11.306 3.170 0.829 1.00 0.00 N ATOM 660 CD2 HIS A 46 11.495 1.002 0.698 1.00 0.00 C ATOM 661 CE1 HIS A 46 11.266 2.851 -0.451 1.00 0.00 C ATOM 662 NE2 HIS A 46 11.380 1.541 -0.561 1.00 0.00 N ATOM 0 H HIS A 46 8.784 0.690 3.041 1.00 0.00 H new ATOM 0 HA HIS A 46 10.410 2.185 4.888 1.00 0.00 H new ATOM 0 HB2 HIS A 46 12.098 2.932 3.387 1.00 0.00 H new ATOM 0 HB3 HIS A 46 12.144 1.180 3.399 1.00 0.00 H new ATOM 0 HD1 HIS A 46 11.239 4.117 1.203 1.00 0.00 H new ATOM 0 HD2 HIS A 46 11.600 -0.046 0.938 1.00 0.00 H new ATOM 0 HE1 HIS A 46 11.158 3.546 -1.271 1.00 0.00 H new ATOM 671 N MET A 47 9.572 4.336 3.684 1.00 0.00 N ATOM 672 CA MET A 47 8.830 5.471 3.172 1.00 0.00 C ATOM 673 C MET A 47 9.422 5.895 1.838 1.00 0.00 C ATOM 674 O MET A 47 10.615 5.708 1.588 1.00 0.00 O ATOM 675 CB MET A 47 8.830 6.633 4.169 1.00 0.00 C ATOM 676 CG MET A 47 8.095 6.317 5.466 1.00 0.00 C ATOM 677 SD MET A 47 7.894 7.759 6.534 1.00 0.00 S ATOM 678 CE MET A 47 6.895 8.819 5.487 1.00 0.00 C ATOM 0 H MET A 47 10.313 4.577 4.343 1.00 0.00 H new ATOM 0 HA MET A 47 7.791 5.177 3.026 1.00 0.00 H new ATOM 0 HB2 MET A 47 9.860 6.904 4.400 1.00 0.00 H new ATOM 0 HB3 MET A 47 8.369 7.503 3.702 1.00 0.00 H new ATOM 0 HG2 MET A 47 7.113 5.907 5.230 1.00 0.00 H new ATOM 0 HG3 MET A 47 8.641 5.544 6.007 1.00 0.00 H new ATOM 0 HE1 MET A 47 6.380 9.557 6.102 1.00 0.00 H new ATOM 0 HE2 MET A 47 7.536 9.329 4.768 1.00 0.00 H new ATOM 0 HE3 MET A 47 6.160 8.216 4.954 1.00 0.00 H new ATOM 688 N GLY A 48 8.586 6.444 0.979 1.00 0.00 N ATOM 689 CA GLY A 48 8.983 6.700 -0.384 1.00 0.00 C ATOM 690 C GLY A 48 8.520 5.578 -1.284 1.00 0.00 C ATOM 691 O GLY A 48 8.405 4.435 -0.835 1.00 0.00 O ATOM 0 H GLY A 48 7.630 6.720 1.204 1.00 0.00 H new ATOM 0 HA2 GLY A 48 8.559 7.645 -0.722 1.00 0.00 H new ATOM 0 HA3 GLY A 48 10.067 6.798 -0.442 1.00 0.00 H new ATOM 695 N GLU A 49 8.249 5.887 -2.544 1.00 0.00 N ATOM 696 CA GLU A 49 7.734 4.889 -3.468 1.00 0.00 C ATOM 697 C GLU A 49 8.738 3.757 -3.648 1.00 0.00 C ATOM 698 O GLU A 49 9.949 3.982 -3.721 1.00 0.00 O ATOM 699 CB GLU A 49 7.362 5.508 -4.827 1.00 0.00 C ATOM 700 CG GLU A 49 8.536 6.058 -5.633 1.00 0.00 C ATOM 701 CD GLU A 49 9.067 7.369 -5.098 1.00 0.00 C ATOM 702 OE1 GLU A 49 8.444 8.417 -5.361 1.00 0.00 O ATOM 703 OE2 GLU A 49 10.111 7.362 -4.415 1.00 0.00 O ATOM 0 H GLU A 49 8.376 6.815 -2.947 1.00 0.00 H new ATOM 0 HA GLU A 49 6.821 4.480 -3.035 1.00 0.00 H new ATOM 0 HB2 GLU A 49 6.853 4.752 -5.425 1.00 0.00 H new ATOM 0 HB3 GLU A 49 6.648 6.314 -4.658 1.00 0.00 H new ATOM 0 HG2 GLU A 49 9.341 5.323 -5.638 1.00 0.00 H new ATOM 0 HG3 GLU A 49 8.224 6.196 -6.668 1.00 0.00 H new ATOM 711 N CYS A 50 8.230 2.540 -3.679 1.00 0.00 N ATOM 712 CA CYS A 50 9.070 1.366 -3.818 1.00 0.00 C ATOM 713 C CYS A 50 9.400 1.118 -5.282 1.00 0.00 C ATOM 714 O CYS A 50 10.510 1.479 -5.713 1.00 0.00 O ATOM 715 CB CYS A 50 8.372 0.148 -3.223 1.00 0.00 C ATOM 716 SG CYS A 50 9.502 -1.030 -2.419 1.00 0.00 S ATOM 0 H CYS A 50 7.233 2.338 -3.609 1.00 0.00 H new ATOM 0 HA CYS A 50 10.001 1.539 -3.277 1.00 0.00 H new ATOM 0 HB2 CYS A 50 7.635 0.484 -2.494 1.00 0.00 H new ATOM 0 HB3 CYS A 50 7.827 -0.368 -4.013 1.00 0.00 H new