USER MOD reduce.3.24.130724 H: found=0, std=0, add=348, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 350 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 180:sc= 0 USER MOD Set 1.2: A 29 THR OG1 : rot 143:sc= 1.15 USER MOD Set 1.3: A 31 THR OG1 : rot 63:sc= 0.966 USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 ASN : amide:sc= -0.43 K(o=-0.43,f=-7.7!) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 ASN : amide:sc= 0 X(o=0,f=-0.0061) USER MOD Single : A 23 LYS NZ :NH3+ 170:sc= 0 (180deg=-0.056) USER MOD Single : A 26 ASN : amide:sc= -4.78! K(o=-4.8!,f=-1) USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD Single : A 41 SER OG : rot -114:sc= 0.937 USER MOD Single : A 42 THR OG1 : rot 180:sc= 0 USER MOD Single : A 43 THR OG1 : rot 180:sc= -0.0704 USER MOD Single : A 44 TYR OH : rot 180:sc= 0 USER MOD Single : A 45 ASN : amide:sc= -5.33! K(o=-5.3!,f=-0.42) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 LYS NZ :NH3+ 161:sc= 1.27 (180deg=0.964) USER MOD Single : A 52 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 60 N VAL A 4 9.076 0.656 2.614 1.00 0.00 N ATOM 61 CA VAL A 4 8.308 0.481 1.366 1.00 0.00 C ATOM 62 C VAL A 4 9.224 -0.128 0.301 1.00 0.00 C ATOM 63 O VAL A 4 10.338 0.349 0.066 1.00 0.00 O ATOM 64 CB VAL A 4 7.692 1.789 0.796 1.00 0.00 C ATOM 65 CG1 VAL A 4 7.062 1.520 -0.562 1.00 0.00 C ATOM 66 CG2 VAL A 4 6.655 2.382 1.729 1.00 0.00 C ATOM 0 HA VAL A 4 7.471 -0.171 1.617 1.00 0.00 H new ATOM 0 HB VAL A 4 8.501 2.512 0.693 1.00 0.00 H new ATOM 0 HG11 VAL A 4 6.633 2.443 -0.953 1.00 0.00 H new ATOM 0 HG12 VAL A 4 7.824 1.153 -1.250 1.00 0.00 H new ATOM 0 HG13 VAL A 4 6.277 0.771 -0.457 1.00 0.00 H new ATOM 0 HG21 VAL A 4 6.251 3.295 1.291 1.00 0.00 H new ATOM 0 HG22 VAL A 4 5.849 1.664 1.880 1.00 0.00 H new ATOM 0 HG23 VAL A 4 7.119 2.614 2.688 1.00 0.00 H new ATOM 76 N LYS A 5 8.770 -1.198 -0.330 1.00 0.00 N ATOM 77 CA LYS A 5 9.574 -1.862 -1.340 1.00 0.00 C ATOM 78 C LYS A 5 9.264 -1.373 -2.754 1.00 0.00 C ATOM 79 O LYS A 5 9.091 -0.176 -2.991 1.00 0.00 O ATOM 80 CB LYS A 5 9.401 -3.383 -1.245 1.00 0.00 C ATOM 81 CG LYS A 5 10.466 -4.077 -0.409 1.00 0.00 C ATOM 82 CD LYS A 5 11.867 -3.773 -0.922 1.00 0.00 C ATOM 83 CE LYS A 5 12.924 -3.928 0.167 1.00 0.00 C ATOM 84 NZ LYS A 5 14.277 -3.591 -0.340 1.00 0.00 N ATOM 0 H LYS A 5 7.857 -1.622 -0.162 1.00 0.00 H new ATOM 0 HA LYS A 5 10.614 -1.606 -1.139 1.00 0.00 H new ATOM 0 HB2 LYS A 5 8.421 -3.601 -0.820 1.00 0.00 H new ATOM 0 HB3 LYS A 5 9.413 -3.803 -2.251 1.00 0.00 H new ATOM 0 HG2 LYS A 5 10.381 -3.756 0.629 1.00 0.00 H new ATOM 0 HG3 LYS A 5 10.298 -5.154 -0.425 1.00 0.00 H new ATOM 0 HD2 LYS A 5 12.101 -4.440 -1.751 1.00 0.00 H new ATOM 0 HD3 LYS A 5 11.897 -2.756 -1.313 1.00 0.00 H new ATOM 0 HE2 LYS A 5 12.678 -3.282 1.009 1.00 0.00 H new ATOM 0 HE3 LYS A 5 12.918 -4.953 0.539 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 14.973 -3.706 0.424 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 14.520 -4.225 -1.128 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 14.288 -2.605 -0.672 1.00 0.00 H new ATOM 98 N TYR A 6 9.244 -2.316 -3.687 1.00 0.00 N ATOM 99 CA TYR A 6 9.014 -2.035 -5.096 1.00 0.00 C ATOM 100 C TYR A 6 7.671 -1.354 -5.343 1.00 0.00 C ATOM 101 O TYR A 6 6.782 -1.350 -4.487 1.00 0.00 O ATOM 102 CB TYR A 6 9.105 -3.337 -5.899 1.00 0.00 C ATOM 103 CG TYR A 6 10.202 -4.271 -5.405 1.00 0.00 C ATOM 104 CD1 TYR A 6 9.977 -5.159 -4.353 1.00 0.00 C ATOM 105 CD2 TYR A 6 11.476 -4.242 -5.965 1.00 0.00 C ATOM 106 CE1 TYR A 6 10.979 -5.986 -3.884 1.00 0.00 C ATOM 107 CE2 TYR A 6 12.480 -5.072 -5.501 1.00 0.00 C ATOM 108 CZ TYR A 6 12.227 -5.941 -4.460 1.00 0.00 C ATOM 109 OH TYR A 6 13.229 -6.763 -3.991 1.00 0.00 O ATOM 0 H TYR A 6 9.388 -3.305 -3.484 1.00 0.00 H new ATOM 0 HA TYR A 6 9.786 -1.340 -5.425 1.00 0.00 H new ATOM 0 HB2 TYR A 6 8.147 -3.854 -5.850 1.00 0.00 H new ATOM 0 HB3 TYR A 6 9.285 -3.098 -6.947 1.00 0.00 H new ATOM 0 HD1 TYR A 6 8.999 -5.201 -3.896 1.00 0.00 H new ATOM 0 HD2 TYR A 6 11.684 -3.560 -6.776 1.00 0.00 H new ATOM 0 HE1 TYR A 6 10.783 -6.666 -3.068 1.00 0.00 H new ATOM 0 HE2 TYR A 6 13.460 -5.040 -5.953 1.00 0.00 H new ATOM 0 HH TYR A 6 14.048 -6.608 -4.507 1.00 0.00 H new ATOM 119 N GLY A 7 7.548 -0.780 -6.530 1.00 0.00 N ATOM 120 CA GLY A 7 6.346 -0.085 -6.929 1.00 0.00 C ATOM 121 C GLY A 7 6.658 1.293 -7.452 1.00 0.00 C ATOM 122 O GLY A 7 7.738 1.525 -7.990 1.00 0.00 O ATOM 0 H GLY A 7 8.281 -0.786 -7.239 1.00 0.00 H new ATOM 0 HA2 GLY A 7 5.829 -0.660 -7.698 1.00 0.00 H new ATOM 0 HA3 GLY A 7 5.668 -0.009 -6.079 1.00 0.00 H new ATOM 126 N ASN A 8 5.728 2.210 -7.308 1.00 0.00 N ATOM 127 CA ASN A 8 5.949 3.571 -7.792 1.00 0.00 C ATOM 128 C ASN A 8 5.845 4.603 -6.669 1.00 0.00 C ATOM 129 O ASN A 8 5.663 5.794 -6.921 1.00 0.00 O ATOM 130 CB ASN A 8 4.992 3.907 -8.943 1.00 0.00 C ATOM 131 CG ASN A 8 3.540 3.913 -8.523 1.00 0.00 C ATOM 132 OD1 ASN A 8 3.119 3.124 -7.677 1.00 0.00 O ATOM 133 ND2 ASN A 8 2.752 4.782 -9.137 1.00 0.00 N ATOM 0 H ASN A 8 4.822 2.051 -6.868 1.00 0.00 H new ATOM 0 HA ASN A 8 6.969 3.616 -8.174 1.00 0.00 H new ATOM 0 HB2 ASN A 8 5.251 4.885 -9.349 1.00 0.00 H new ATOM 0 HB3 ASN A 8 5.129 3.182 -9.745 1.00 0.00 H new ATOM 0 HD21 ASN A 8 1.757 4.814 -8.914 1.00 0.00 H new ATOM 0 HD22 ASN A 8 3.140 5.419 -9.833 1.00 0.00 H new ATOM 184 N TYR A 13 6.936 5.683 3.224 1.00 0.00 N ATOM 185 CA TYR A 13 6.359 4.893 4.279 1.00 0.00 C ATOM 186 C TYR A 13 4.892 4.607 3.967 1.00 0.00 C ATOM 187 O TYR A 13 4.286 5.296 3.146 1.00 0.00 O ATOM 188 CB TYR A 13 6.509 5.649 5.575 1.00 0.00 C ATOM 189 CG TYR A 13 5.672 6.885 5.664 1.00 0.00 C ATOM 190 CD1 TYR A 13 4.353 6.817 6.072 1.00 0.00 C ATOM 191 CD2 TYR A 13 6.207 8.113 5.341 1.00 0.00 C ATOM 192 CE1 TYR A 13 3.579 7.954 6.157 1.00 0.00 C ATOM 193 CE2 TYR A 13 5.446 9.258 5.420 1.00 0.00 C ATOM 194 CZ TYR A 13 4.131 9.175 5.831 1.00 0.00 C ATOM 195 OH TYR A 13 3.369 10.314 5.921 1.00 0.00 O ATOM 0 HA TYR A 13 6.870 3.934 4.366 1.00 0.00 H new ATOM 0 HB2 TYR A 13 6.249 4.987 6.401 1.00 0.00 H new ATOM 0 HB3 TYR A 13 7.556 5.923 5.704 1.00 0.00 H new ATOM 0 HD1 TYR A 13 3.923 5.860 6.328 1.00 0.00 H new ATOM 0 HD2 TYR A 13 7.237 8.178 5.022 1.00 0.00 H new ATOM 0 HE1 TYR A 13 2.549 7.889 6.476 1.00 0.00 H new ATOM 0 HE2 TYR A 13 5.875 10.215 5.162 1.00 0.00 H new ATOM 0 HH TYR A 13 3.907 11.089 5.657 1.00 0.00 H new ATOM 205 N CYS A 14 4.318 3.601 4.616 1.00 0.00 N ATOM 206 CA CYS A 14 2.915 3.263 4.391 1.00 0.00 C ATOM 207 C CYS A 14 2.014 4.311 5.036 1.00 0.00 C ATOM 208 O CYS A 14 2.078 4.533 6.241 1.00 0.00 O ATOM 209 CB CYS A 14 2.590 1.879 4.953 1.00 0.00 C ATOM 210 SG CYS A 14 3.492 0.512 4.154 1.00 0.00 S ATOM 0 H CYS A 14 4.795 3.009 5.296 1.00 0.00 H new ATOM 0 HA CYS A 14 2.736 3.248 3.316 1.00 0.00 H new ATOM 0 HB2 CYS A 14 2.814 1.872 6.020 1.00 0.00 H new ATOM 0 HB3 CYS A 14 1.520 1.701 4.851 1.00 0.00 H new ATOM 215 N LYS A 15 1.185 4.962 4.237 1.00 0.00 N ATOM 216 CA LYS A 15 0.292 5.991 4.754 1.00 0.00 C ATOM 217 C LYS A 15 -0.975 5.365 5.314 1.00 0.00 C ATOM 218 O LYS A 15 -1.751 4.739 4.587 1.00 0.00 O ATOM 219 CB LYS A 15 -0.044 7.002 3.652 1.00 0.00 C ATOM 220 CG LYS A 15 -0.766 8.246 4.147 1.00 0.00 C ATOM 221 CD LYS A 15 -0.771 9.333 3.085 1.00 0.00 C ATOM 222 CE LYS A 15 -1.448 10.597 3.585 1.00 0.00 C ATOM 223 NZ LYS A 15 -1.216 11.746 2.674 1.00 0.00 N ATOM 0 H LYS A 15 1.110 4.799 3.233 1.00 0.00 H new ATOM 0 HA LYS A 15 0.797 6.517 5.564 1.00 0.00 H new ATOM 0 HB2 LYS A 15 0.879 7.304 3.157 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -0.662 6.511 2.900 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -1.791 7.992 4.417 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -0.281 8.617 5.050 1.00 0.00 H new ATOM 0 HD2 LYS A 15 0.254 9.560 2.791 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -1.286 8.971 2.195 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -2.519 10.421 3.682 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -1.074 10.841 4.579 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -1.694 12.589 3.050 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -0.195 11.930 2.601 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -1.596 11.524 1.732 1.00 0.00 H new ATOM 237 N PHE A 16 -1.174 5.527 6.617 1.00 0.00 N ATOM 238 CA PHE A 16 -2.340 4.974 7.286 1.00 0.00 C ATOM 239 C PHE A 16 -3.197 6.073 7.891 1.00 0.00 C ATOM 240 O PHE A 16 -2.703 6.923 8.633 1.00 0.00 O ATOM 241 CB PHE A 16 -1.917 3.992 8.383 1.00 0.00 C ATOM 242 CG PHE A 16 -1.122 2.825 7.881 1.00 0.00 C ATOM 243 CD1 PHE A 16 -1.533 2.110 6.771 1.00 0.00 C ATOM 244 CD2 PHE A 16 0.033 2.438 8.531 1.00 0.00 C ATOM 245 CE1 PHE A 16 -0.803 1.032 6.317 1.00 0.00 C ATOM 246 CE2 PHE A 16 0.770 1.362 8.088 1.00 0.00 C ATOM 247 CZ PHE A 16 0.356 0.651 6.975 1.00 0.00 C ATOM 0 H PHE A 16 -0.540 6.039 7.230 1.00 0.00 H new ATOM 0 HA PHE A 16 -2.929 4.444 6.537 1.00 0.00 H new ATOM 0 HB2 PHE A 16 -1.328 4.527 9.128 1.00 0.00 H new ATOM 0 HB3 PHE A 16 -2.809 3.621 8.888 1.00 0.00 H new ATOM 0 HD1 PHE A 16 -2.436 2.399 6.254 1.00 0.00 H new ATOM 0 HD2 PHE A 16 0.364 2.987 9.400 1.00 0.00 H new ATOM 0 HE1 PHE A 16 -1.135 0.484 5.448 1.00 0.00 H new ATOM 0 HE2 PHE A 16 1.671 1.073 8.609 1.00 0.00 H new ATOM 0 HZ PHE A 16 0.931 -0.193 6.622 1.00 0.00 H new ATOM 257 N PRO A 17 -4.501 6.073 7.586 1.00 0.00 N ATOM 258 CA PRO A 17 -5.128 5.086 6.711 1.00 0.00 C ATOM 259 C PRO A 17 -5.189 5.540 5.250 1.00 0.00 C ATOM 260 O PRO A 17 -5.470 6.708 4.968 1.00 0.00 O ATOM 261 CB PRO A 17 -6.543 4.986 7.291 1.00 0.00 C ATOM 262 CG PRO A 17 -6.757 6.229 8.124 1.00 0.00 C ATOM 263 CD PRO A 17 -5.486 7.042 8.068 1.00 0.00 C ATOM 0 HA PRO A 17 -4.575 4.147 6.687 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -7.284 4.921 6.495 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -6.650 4.088 7.900 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -7.598 6.807 7.740 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -6.996 5.963 9.154 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -5.580 7.893 7.393 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -5.217 7.439 9.047 1.00 0.00 H new ATOM 271 N PHE A 18 -4.964 4.622 4.321 1.00 0.00 N ATOM 272 CA PHE A 18 -5.042 4.970 2.908 1.00 0.00 C ATOM 273 C PHE A 18 -6.393 4.544 2.356 1.00 0.00 C ATOM 274 O PHE A 18 -7.017 3.620 2.879 1.00 0.00 O ATOM 275 CB PHE A 18 -3.895 4.363 2.089 1.00 0.00 C ATOM 276 CG PHE A 18 -3.874 2.858 2.014 1.00 0.00 C ATOM 277 CD1 PHE A 18 -3.354 2.103 3.052 1.00 0.00 C ATOM 278 CD2 PHE A 18 -4.371 2.201 0.900 1.00 0.00 C ATOM 279 CE1 PHE A 18 -3.329 0.723 2.981 1.00 0.00 C ATOM 280 CE2 PHE A 18 -4.353 0.821 0.821 1.00 0.00 C ATOM 281 CZ PHE A 18 -3.828 0.075 1.864 1.00 0.00 C ATOM 0 H PHE A 18 -4.730 3.648 4.513 1.00 0.00 H new ATOM 0 HA PHE A 18 -4.938 6.052 2.822 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -3.948 4.759 1.075 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -2.950 4.701 2.514 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -2.963 2.599 3.928 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -4.778 2.775 0.081 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -2.919 0.149 3.799 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -4.748 0.325 -0.053 1.00 0.00 H new ATOM 0 HZ PHE A 18 -3.808 -1.003 1.806 1.00 0.00 H new ATOM 291 N LEU A 19 -6.862 5.236 1.328 1.00 0.00 N ATOM 292 CA LEU A 19 -8.164 4.944 0.746 1.00 0.00 C ATOM 293 C LEU A 19 -8.068 3.989 -0.444 1.00 0.00 C ATOM 294 O LEU A 19 -7.464 4.313 -1.472 1.00 0.00 O ATOM 295 CB LEU A 19 -8.836 6.251 0.325 1.00 0.00 C ATOM 296 CG LEU A 19 -10.322 6.137 0.009 1.00 0.00 C ATOM 297 CD1 LEU A 19 -11.108 5.794 1.263 1.00 0.00 C ATOM 298 CD2 LEU A 19 -10.829 7.429 -0.609 1.00 0.00 C ATOM 0 H LEU A 19 -6.361 6.003 0.880 1.00 0.00 H new ATOM 0 HA LEU A 19 -8.765 4.444 1.505 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -8.704 6.983 1.122 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -8.322 6.640 -0.554 1.00 0.00 H new ATOM 0 HG LEU A 19 -10.465 5.332 -0.712 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -12.167 5.717 1.019 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -10.757 4.843 1.663 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -10.964 6.576 2.008 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -11.892 7.334 -0.830 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -10.676 8.251 0.090 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -10.283 7.630 -1.531 1.00 0.00 H new ATOM 310 N PHE A 20 -8.693 2.822 -0.298 1.00 0.00 N ATOM 311 CA PHE A 20 -8.722 1.806 -1.348 1.00 0.00 C ATOM 312 C PHE A 20 -10.168 1.445 -1.653 1.00 0.00 C ATOM 313 O PHE A 20 -10.805 0.727 -0.877 1.00 0.00 O ATOM 314 CB PHE A 20 -8.000 0.536 -0.899 1.00 0.00 C ATOM 315 CG PHE A 20 -7.682 -0.436 -2.001 1.00 0.00 C ATOM 316 CD1 PHE A 20 -7.729 -0.069 -3.340 1.00 0.00 C ATOM 317 CD2 PHE A 20 -7.341 -1.733 -1.677 1.00 0.00 C ATOM 318 CE1 PHE A 20 -7.437 -0.996 -4.329 1.00 0.00 C ATOM 319 CE2 PHE A 20 -7.051 -2.662 -2.655 1.00 0.00 C ATOM 320 CZ PHE A 20 -7.099 -2.295 -3.985 1.00 0.00 C ATOM 0 H PHE A 20 -9.193 2.555 0.550 1.00 0.00 H new ATOM 0 HA PHE A 20 -8.225 2.211 -2.229 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -7.070 0.820 -0.405 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -8.615 0.030 -0.155 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -7.994 0.942 -3.612 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -7.300 -2.027 -0.638 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -7.473 -0.705 -5.368 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -6.787 -3.673 -2.381 1.00 0.00 H new ATOM 0 HZ PHE A 20 -6.874 -3.018 -4.755 1.00 0.00 H new ATOM 330 N ASN A 21 -10.681 1.942 -2.770 1.00 0.00 N ATOM 331 CA ASN A 21 -12.066 1.675 -3.180 1.00 0.00 C ATOM 332 C ASN A 21 -13.070 2.129 -2.123 1.00 0.00 C ATOM 333 O ASN A 21 -14.161 1.566 -2.011 1.00 0.00 O ATOM 334 CB ASN A 21 -12.277 0.188 -3.488 1.00 0.00 C ATOM 335 CG ASN A 21 -11.834 -0.189 -4.885 1.00 0.00 C ATOM 336 OD1 ASN A 21 -10.678 0.012 -5.260 1.00 0.00 O ATOM 337 ND2 ASN A 21 -12.752 -0.736 -5.667 1.00 0.00 N ATOM 0 H ASN A 21 -10.161 2.536 -3.416 1.00 0.00 H new ATOM 0 HA ASN A 21 -12.240 2.253 -4.088 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -11.726 -0.411 -2.763 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -13.332 -0.057 -3.368 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -12.513 -1.009 -6.620 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -13.698 -0.885 -5.316 1.00 0.00 H new ATOM 344 N GLY A 22 -12.706 3.150 -1.355 1.00 0.00 N ATOM 345 CA GLY A 22 -13.602 3.661 -0.332 1.00 0.00 C ATOM 346 C GLY A 22 -13.318 3.135 1.059 1.00 0.00 C ATOM 347 O GLY A 22 -13.902 3.611 2.032 1.00 0.00 O ATOM 0 H GLY A 22 -11.810 3.632 -1.421 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -13.536 4.749 -0.318 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -14.627 3.407 -0.602 1.00 0.00 H new ATOM 351 N LYS A 23 -12.422 2.169 1.171 1.00 0.00 N ATOM 352 CA LYS A 23 -12.089 1.619 2.477 1.00 0.00 C ATOM 353 C LYS A 23 -10.728 2.135 2.933 1.00 0.00 C ATOM 354 O LYS A 23 -9.786 2.188 2.149 1.00 0.00 O ATOM 355 CB LYS A 23 -12.108 0.081 2.433 1.00 0.00 C ATOM 356 CG LYS A 23 -12.123 -0.584 3.806 1.00 0.00 C ATOM 357 CD LYS A 23 -10.722 -0.766 4.368 1.00 0.00 C ATOM 358 CE LYS A 23 -10.744 -1.128 5.845 1.00 0.00 C ATOM 359 NZ LYS A 23 -11.594 -2.313 6.129 1.00 0.00 N ATOM 0 H LYS A 23 -11.918 1.754 0.388 1.00 0.00 H new ATOM 0 HA LYS A 23 -12.838 1.945 3.198 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -12.986 -0.244 1.875 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -11.233 -0.266 1.883 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -12.714 0.020 4.495 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -12.613 -1.555 3.733 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -10.206 -1.548 3.811 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -10.153 0.153 4.228 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -9.727 -1.326 6.182 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -11.110 -0.277 6.419 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -11.444 -2.621 7.111 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -12.594 -2.063 5.994 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -11.340 -3.086 5.481 1.00 0.00 H new ATOM 373 N GLU A 24 -10.635 2.520 4.198 1.00 0.00 N ATOM 374 CA GLU A 24 -9.386 3.032 4.748 1.00 0.00 C ATOM 375 C GLU A 24 -8.667 1.953 5.544 1.00 0.00 C ATOM 376 O GLU A 24 -9.177 1.476 6.559 1.00 0.00 O ATOM 377 CB GLU A 24 -9.656 4.236 5.645 1.00 0.00 C ATOM 378 CG GLU A 24 -10.379 5.369 4.945 1.00 0.00 C ATOM 379 CD GLU A 24 -10.587 6.560 5.847 1.00 0.00 C ATOM 380 OE1 GLU A 24 -10.273 6.459 7.050 1.00 0.00 O ATOM 381 OE2 GLU A 24 -11.077 7.592 5.357 1.00 0.00 O ATOM 0 H GLU A 24 -11.408 2.488 4.863 1.00 0.00 H new ATOM 0 HA GLU A 24 -8.751 3.339 3.917 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -10.248 3.914 6.502 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -8.708 4.608 6.034 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -9.807 5.675 4.069 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -11.345 5.014 4.587 1.00 0.00 H new ATOM 388 N TYR A 25 -7.489 1.563 5.081 1.00 0.00 N ATOM 389 CA TYR A 25 -6.709 0.530 5.753 1.00 0.00 C ATOM 390 C TYR A 25 -5.736 1.136 6.739 1.00 0.00 C ATOM 391 O TYR A 25 -4.992 2.060 6.407 1.00 0.00 O ATOM 392 CB TYR A 25 -5.949 -0.320 4.744 1.00 0.00 C ATOM 393 CG TYR A 25 -6.853 -1.116 3.839 1.00 0.00 C ATOM 394 CD1 TYR A 25 -7.443 -0.520 2.738 1.00 0.00 C ATOM 395 CD2 TYR A 25 -7.137 -2.451 4.099 1.00 0.00 C ATOM 396 CE1 TYR A 25 -8.294 -1.227 1.908 1.00 0.00 C ATOM 397 CE2 TYR A 25 -7.984 -3.168 3.271 1.00 0.00 C ATOM 398 CZ TYR A 25 -8.560 -2.550 2.177 1.00 0.00 C ATOM 399 OH TYR A 25 -9.405 -3.261 1.356 1.00 0.00 O ATOM 0 H TYR A 25 -7.051 1.945 4.243 1.00 0.00 H new ATOM 0 HA TYR A 25 -7.409 -0.105 6.296 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -5.316 0.327 4.137 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -5.288 -1.002 5.278 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -7.235 0.518 2.523 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -6.692 -2.935 4.956 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -8.747 -0.744 1.055 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -8.194 -4.207 3.479 1.00 0.00 H new ATOM 0 HH TYR A 25 -9.485 -4.180 1.686 1.00 0.00 H new ATOM 409 N ASN A 26 -5.745 0.607 7.953 1.00 0.00 N ATOM 410 CA ASN A 26 -4.857 1.093 9.000 1.00 0.00 C ATOM 411 C ASN A 26 -3.577 0.260 9.019 1.00 0.00 C ATOM 412 O ASN A 26 -2.680 0.485 9.834 1.00 0.00 O ATOM 413 CB ASN A 26 -5.542 1.051 10.380 1.00 0.00 C ATOM 414 CG ASN A 26 -6.772 1.952 10.492 1.00 0.00 C ATOM 415 OD1 ASN A 26 -7.302 2.147 11.586 1.00 0.00 O ATOM 416 ND2 ASN A 26 -7.250 2.486 9.373 1.00 0.00 N ATOM 0 H ASN A 26 -6.356 -0.158 8.238 1.00 0.00 H new ATOM 0 HA ASN A 26 -4.609 2.132 8.783 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -5.836 0.024 10.597 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -4.819 1.344 11.142 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -8.080 3.078 9.404 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -6.787 2.304 8.483 1.00 0.00 H new ATOM 423 N SER A 27 -3.506 -0.697 8.097 1.00 0.00 N ATOM 424 CA SER A 27 -2.352 -1.575 7.963 1.00 0.00 C ATOM 425 C SER A 27 -2.204 -2.023 6.513 1.00 0.00 C ATOM 426 O SER A 27 -2.981 -1.612 5.648 1.00 0.00 O ATOM 427 CB SER A 27 -2.494 -2.789 8.882 1.00 0.00 C ATOM 428 OG SER A 27 -3.717 -3.476 8.647 1.00 0.00 O ATOM 0 H SER A 27 -4.248 -0.884 7.423 1.00 0.00 H new ATOM 0 HA SER A 27 -1.458 -1.025 8.256 1.00 0.00 H new ATOM 0 HB2 SER A 27 -1.657 -3.468 8.722 1.00 0.00 H new ATOM 0 HB3 SER A 27 -2.450 -2.467 9.922 1.00 0.00 H new ATOM 0 HG SER A 27 -3.779 -4.248 9.247 1.00 0.00 H new ATOM 434 N CYS A 28 -1.214 -2.860 6.242 1.00 0.00 N ATOM 435 CA CYS A 28 -0.990 -3.352 4.890 1.00 0.00 C ATOM 436 C CYS A 28 -1.981 -4.464 4.563 1.00 0.00 C ATOM 437 O CYS A 28 -2.310 -5.280 5.423 1.00 0.00 O ATOM 438 CB CYS A 28 0.448 -3.849 4.730 1.00 0.00 C ATOM 439 SG CYS A 28 1.707 -2.572 5.084 1.00 0.00 S ATOM 0 H CYS A 28 -0.555 -3.212 6.937 1.00 0.00 H new ATOM 0 HA CYS A 28 -1.146 -2.531 4.191 1.00 0.00 H new ATOM 0 HB2 CYS A 28 0.606 -4.698 5.395 1.00 0.00 H new ATOM 0 HB3 CYS A 28 0.587 -4.212 3.712 1.00 0.00 H new ATOM 444 N THR A 29 -2.467 -4.486 3.332 1.00 0.00 N ATOM 445 CA THR A 29 -3.427 -5.490 2.915 1.00 0.00 C ATOM 446 C THR A 29 -2.980 -6.177 1.631 1.00 0.00 C ATOM 447 O THR A 29 -2.133 -5.654 0.908 1.00 0.00 O ATOM 448 CB THR A 29 -4.813 -4.842 2.734 1.00 0.00 C ATOM 449 OG1 THR A 29 -5.792 -5.813 2.410 1.00 0.00 O ATOM 450 CG2 THR A 29 -4.863 -3.759 1.659 1.00 0.00 C ATOM 0 H THR A 29 -2.211 -3.818 2.605 1.00 0.00 H new ATOM 0 HA THR A 29 -3.491 -6.253 3.691 1.00 0.00 H new ATOM 0 HB THR A 29 -5.020 -4.374 3.696 1.00 0.00 H new ATOM 0 HG1 THR A 29 -6.638 -5.584 2.849 1.00 0.00 H new ATOM 0 HG21 THR A 29 -5.873 -3.355 1.596 1.00 0.00 H new ATOM 0 HG22 THR A 29 -4.168 -2.959 1.915 1.00 0.00 H new ATOM 0 HG23 THR A 29 -4.583 -4.188 0.697 1.00 0.00 H new ATOM 458 N ASP A 30 -3.562 -7.340 1.346 1.00 0.00 N ATOM 459 CA ASP A 30 -3.236 -8.076 0.134 1.00 0.00 C ATOM 460 C ASP A 30 -4.371 -7.925 -0.865 1.00 0.00 C ATOM 461 O ASP A 30 -4.395 -8.585 -1.903 1.00 0.00 O ATOM 462 CB ASP A 30 -2.982 -9.562 0.393 1.00 0.00 C ATOM 463 CG ASP A 30 -2.799 -9.931 1.853 1.00 0.00 C ATOM 464 OD1 ASP A 30 -3.727 -9.693 2.656 1.00 0.00 O ATOM 465 OD2 ASP A 30 -1.736 -10.491 2.194 1.00 0.00 O ATOM 0 H ASP A 30 -4.260 -7.789 1.939 1.00 0.00 H new ATOM 0 HA ASP A 30 -2.312 -7.655 -0.262 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -3.817 -10.135 -0.010 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -2.092 -9.866 -0.158 1.00 0.00 H new ATOM 470 N THR A 31 -5.319 -7.055 -0.529 1.00 0.00 N ATOM 471 CA THR A 31 -6.475 -6.801 -1.378 1.00 0.00 C ATOM 472 C THR A 31 -6.023 -6.263 -2.727 1.00 0.00 C ATOM 473 O THR A 31 -5.133 -5.417 -2.799 1.00 0.00 O ATOM 474 CB THR A 31 -7.410 -5.805 -0.696 1.00 0.00 C ATOM 475 OG1 THR A 31 -7.715 -6.228 0.621 1.00 0.00 O ATOM 476 CG2 THR A 31 -8.722 -5.611 -1.418 1.00 0.00 C ATOM 0 H THR A 31 -5.307 -6.511 0.333 1.00 0.00 H new ATOM 0 HA THR A 31 -7.013 -7.736 -1.538 1.00 0.00 H new ATOM 0 HB THR A 31 -6.868 -4.860 -0.702 1.00 0.00 H new ATOM 0 HG1 THR A 31 -6.894 -6.249 1.156 1.00 0.00 H new ATOM 0 HG21 THR A 31 -9.333 -4.890 -0.875 1.00 0.00 H new ATOM 0 HG22 THR A 31 -8.532 -5.240 -2.425 1.00 0.00 H new ATOM 0 HG23 THR A 31 -9.250 -6.563 -1.476 1.00 0.00 H new ATOM 484 N GLY A 32 -6.620 -6.770 -3.792 1.00 0.00 N ATOM 485 CA GLY A 32 -6.249 -6.342 -5.117 1.00 0.00 C ATOM 486 C GLY A 32 -5.098 -7.168 -5.664 1.00 0.00 C ATOM 487 O GLY A 32 -4.882 -7.233 -6.876 1.00 0.00 O ATOM 0 H GLY A 32 -7.358 -7.473 -3.759 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -7.108 -6.427 -5.782 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -5.966 -5.290 -5.095 1.00 0.00 H new ATOM 491 N ARG A 33 -4.364 -7.808 -4.758 1.00 0.00 N ATOM 492 CA ARG A 33 -3.231 -8.651 -5.121 1.00 0.00 C ATOM 493 C ARG A 33 -3.643 -10.110 -5.093 1.00 0.00 C ATOM 494 O ARG A 33 -4.007 -10.633 -4.041 1.00 0.00 O ATOM 495 CB ARG A 33 -2.080 -8.451 -4.131 1.00 0.00 C ATOM 496 CG ARG A 33 -1.594 -7.015 -4.015 1.00 0.00 C ATOM 497 CD ARG A 33 -1.006 -6.492 -5.318 1.00 0.00 C ATOM 498 NE ARG A 33 0.088 -7.317 -5.827 1.00 0.00 N ATOM 499 CZ ARG A 33 0.979 -6.887 -6.714 1.00 0.00 C ATOM 500 NH1 ARG A 33 0.986 -5.612 -7.089 1.00 0.00 N ATOM 501 NH2 ARG A 33 1.876 -7.727 -7.202 1.00 0.00 N ATOM 0 H ARG A 33 -4.538 -7.757 -3.754 1.00 0.00 H new ATOM 0 HA ARG A 33 -2.905 -8.373 -6.123 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -2.399 -8.794 -3.147 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -1.244 -9.082 -4.433 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -2.425 -6.377 -3.713 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -0.841 -6.952 -3.229 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -1.794 -6.440 -6.070 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -0.645 -5.475 -5.164 1.00 0.00 H new ATOM 0 HE ARG A 33 0.172 -8.274 -5.483 1.00 0.00 H new ATOM 0 HH11 ARG A 33 0.306 -4.961 -6.696 1.00 0.00 H new ATOM 0 HH12 ARG A 33 1.671 -5.284 -7.770 1.00 0.00 H new ATOM 0 HH21 ARG A 33 1.882 -8.700 -6.897 1.00 0.00 H new ATOM 0 HH22 ARG A 33 2.562 -7.402 -7.883 1.00 0.00 H new ATOM 515 N SER A 34 -3.571 -10.776 -6.228 1.00 0.00 N ATOM 516 CA SER A 34 -3.927 -12.184 -6.288 1.00 0.00 C ATOM 517 C SER A 34 -2.765 -13.040 -5.798 1.00 0.00 C ATOM 518 O SER A 34 -2.895 -14.252 -5.625 1.00 0.00 O ATOM 519 CB SER A 34 -4.303 -12.578 -7.714 1.00 0.00 C ATOM 520 OG SER A 34 -5.358 -11.772 -8.207 1.00 0.00 O ATOM 0 H SER A 34 -3.272 -10.372 -7.115 1.00 0.00 H new ATOM 0 HA SER A 34 -4.788 -12.353 -5.641 1.00 0.00 H new ATOM 0 HB2 SER A 34 -3.433 -12.479 -8.363 1.00 0.00 H new ATOM 0 HB3 SER A 34 -4.601 -13.626 -7.738 1.00 0.00 H new ATOM 0 HG SER A 34 -5.578 -12.044 -9.122 1.00 0.00 H new ATOM 526 N ASP A 35 -1.619 -12.399 -5.595 1.00 0.00 N ATOM 527 CA ASP A 35 -0.422 -13.086 -5.152 1.00 0.00 C ATOM 528 C ASP A 35 -0.345 -13.168 -3.638 1.00 0.00 C ATOM 529 O ASP A 35 0.561 -13.792 -3.079 1.00 0.00 O ATOM 530 CB ASP A 35 0.818 -12.380 -5.681 1.00 0.00 C ATOM 531 CG ASP A 35 0.532 -11.319 -6.724 1.00 0.00 C ATOM 532 OD1 ASP A 35 0.058 -11.666 -7.823 1.00 0.00 O ATOM 533 OD2 ASP A 35 0.769 -10.129 -6.434 1.00 0.00 O ATOM 0 H ASP A 35 -1.499 -11.396 -5.733 1.00 0.00 H new ATOM 0 HA ASP A 35 -0.468 -14.101 -5.547 1.00 0.00 H new ATOM 0 HB2 ASP A 35 1.344 -11.919 -4.845 1.00 0.00 H new ATOM 0 HB3 ASP A 35 1.490 -13.123 -6.110 1.00 0.00 H new ATOM 538 N GLY A 36 -1.292 -12.523 -2.988 1.00 0.00 N ATOM 539 CA GLY A 36 -1.321 -12.505 -1.541 1.00 0.00 C ATOM 540 C GLY A 36 -0.150 -11.739 -0.953 1.00 0.00 C ATOM 541 O GLY A 36 0.456 -12.172 0.026 1.00 0.00 O ATOM 0 H GLY A 36 -2.048 -12.007 -3.437 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -2.254 -12.054 -1.204 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -1.308 -13.529 -1.166 1.00 0.00 H new ATOM 545 N PHE A 37 0.175 -10.597 -1.553 1.00 0.00 N ATOM 546 CA PHE A 37 1.280 -9.775 -1.075 1.00 0.00 C ATOM 547 C PHE A 37 0.762 -8.527 -0.389 1.00 0.00 C ATOM 548 O PHE A 37 -0.176 -7.888 -0.866 1.00 0.00 O ATOM 549 CB PHE A 37 2.220 -9.382 -2.218 1.00 0.00 C ATOM 550 CG PHE A 37 3.155 -10.480 -2.641 1.00 0.00 C ATOM 551 CD1 PHE A 37 3.970 -11.105 -1.711 1.00 0.00 C ATOM 552 CD2 PHE A 37 3.228 -10.878 -3.964 1.00 0.00 C ATOM 553 CE1 PHE A 37 4.840 -12.108 -2.094 1.00 0.00 C ATOM 554 CE2 PHE A 37 4.095 -11.884 -4.352 1.00 0.00 C ATOM 555 CZ PHE A 37 4.902 -12.500 -3.415 1.00 0.00 C ATOM 0 H PHE A 37 -0.310 -10.222 -2.368 1.00 0.00 H new ATOM 0 HA PHE A 37 1.842 -10.372 -0.356 1.00 0.00 H new ATOM 0 HB2 PHE A 37 1.623 -9.075 -3.077 1.00 0.00 H new ATOM 0 HB3 PHE A 37 2.807 -8.516 -1.912 1.00 0.00 H new ATOM 0 HD1 PHE A 37 3.925 -10.805 -0.675 1.00 0.00 H new ATOM 0 HD2 PHE A 37 2.602 -10.398 -4.702 1.00 0.00 H new ATOM 0 HE1 PHE A 37 5.471 -12.585 -1.359 1.00 0.00 H new ATOM 0 HE2 PHE A 37 4.141 -12.188 -5.387 1.00 0.00 H new ATOM 0 HZ PHE A 37 5.579 -13.286 -3.716 1.00 0.00 H new ATOM 565 N LEU A 38 1.384 -8.180 0.729 1.00 0.00 N ATOM 566 CA LEU A 38 0.987 -7.001 1.479 1.00 0.00 C ATOM 567 C LEU A 38 1.547 -5.748 0.834 1.00 0.00 C ATOM 568 O LEU A 38 2.734 -5.678 0.516 1.00 0.00 O ATOM 569 CB LEU A 38 1.471 -7.087 2.926 1.00 0.00 C ATOM 570 CG LEU A 38 0.793 -8.150 3.786 1.00 0.00 C ATOM 571 CD1 LEU A 38 1.413 -8.184 5.175 1.00 0.00 C ATOM 572 CD2 LEU A 38 -0.701 -7.885 3.882 1.00 0.00 C ATOM 0 H LEU A 38 2.164 -8.698 1.134 1.00 0.00 H new ATOM 0 HA LEU A 38 -0.102 -6.954 1.473 1.00 0.00 H new ATOM 0 HB2 LEU A 38 2.544 -7.280 2.921 1.00 0.00 H new ATOM 0 HB3 LEU A 38 1.324 -6.115 3.398 1.00 0.00 H new ATOM 0 HG LEU A 38 0.943 -9.121 3.314 1.00 0.00 H new ATOM 0 HD11 LEU A 38 0.918 -8.947 5.776 1.00 0.00 H new ATOM 0 HD12 LEU A 38 2.475 -8.418 5.094 1.00 0.00 H new ATOM 0 HD13 LEU A 38 1.291 -7.211 5.652 1.00 0.00 H new ATOM 0 HD21 LEU A 38 -1.168 -8.653 4.499 1.00 0.00 H new ATOM 0 HD22 LEU A 38 -0.869 -6.906 4.332 1.00 0.00 H new ATOM 0 HD23 LEU A 38 -1.139 -7.905 2.884 1.00 0.00 H new ATOM 584 N TRP A 39 0.694 -4.755 0.661 1.00 0.00 N ATOM 585 CA TRP A 39 1.108 -3.490 0.074 1.00 0.00 C ATOM 586 C TRP A 39 0.449 -2.343 0.822 1.00 0.00 C ATOM 587 O TRP A 39 -0.365 -2.565 1.723 1.00 0.00 O ATOM 588 CB TRP A 39 0.761 -3.422 -1.422 1.00 0.00 C ATOM 589 CG TRP A 39 -0.705 -3.432 -1.717 1.00 0.00 C ATOM 590 CD1 TRP A 39 -1.516 -4.525 -1.772 1.00 0.00 C ATOM 591 CD2 TRP A 39 -1.544 -2.299 -1.984 1.00 0.00 C ATOM 592 NE1 TRP A 39 -2.794 -4.148 -2.076 1.00 0.00 N ATOM 593 CE2 TRP A 39 -2.840 -2.788 -2.208 1.00 0.00 C ATOM 594 CE3 TRP A 39 -1.328 -0.922 -2.063 1.00 0.00 C ATOM 595 CZ2 TRP A 39 -3.913 -1.951 -2.500 1.00 0.00 C ATOM 596 CZ3 TRP A 39 -2.397 -0.094 -2.356 1.00 0.00 C ATOM 597 CH2 TRP A 39 -3.673 -0.614 -2.571 1.00 0.00 C ATOM 0 H TRP A 39 -0.292 -4.799 0.919 1.00 0.00 H new ATOM 0 HA TRP A 39 2.191 -3.409 0.163 1.00 0.00 H new ATOM 0 HB2 TRP A 39 1.198 -2.516 -1.843 1.00 0.00 H new ATOM 0 HB3 TRP A 39 1.227 -4.267 -1.929 1.00 0.00 H new ATOM 0 HD1 TRP A 39 -1.196 -5.542 -1.600 1.00 0.00 H new ATOM 0 HE1 TRP A 39 -3.587 -4.780 -2.187 1.00 0.00 H new ATOM 0 HE3 TRP A 39 -0.343 -0.510 -1.898 1.00 0.00 H new ATOM 0 HZ2 TRP A 39 -4.903 -2.350 -2.665 1.00 0.00 H new ATOM 0 HZ3 TRP A 39 -2.241 0.973 -2.419 1.00 0.00 H new ATOM 0 HH2 TRP A 39 -4.487 0.058 -2.798 1.00 0.00 H new ATOM 608 N CYS A 40 0.812 -1.125 0.462 1.00 0.00 N ATOM 609 CA CYS A 40 0.266 0.057 1.105 1.00 0.00 C ATOM 610 C CYS A 40 0.428 1.265 0.193 1.00 0.00 C ATOM 611 O CYS A 40 1.301 1.279 -0.675 1.00 0.00 O ATOM 612 CB CYS A 40 0.990 0.305 2.427 1.00 0.00 C ATOM 613 SG CYS A 40 2.795 0.523 2.249 1.00 0.00 S ATOM 0 H CYS A 40 1.487 -0.928 -0.277 1.00 0.00 H new ATOM 0 HA CYS A 40 -0.795 -0.100 1.301 1.00 0.00 H new ATOM 0 HB2 CYS A 40 0.571 1.194 2.899 1.00 0.00 H new ATOM 0 HB3 CYS A 40 0.799 -0.533 3.098 1.00 0.00 H new ATOM 618 N SER A 41 -0.398 2.278 0.400 1.00 0.00 N ATOM 619 CA SER A 41 -0.319 3.491 -0.394 1.00 0.00 C ATOM 620 C SER A 41 0.489 4.540 0.354 1.00 0.00 C ATOM 621 O SER A 41 0.672 4.444 1.569 1.00 0.00 O ATOM 622 CB SER A 41 -1.723 4.024 -0.705 1.00 0.00 C ATOM 623 OG SER A 41 -1.678 5.247 -1.419 1.00 0.00 O ATOM 0 H SER A 41 -1.130 2.283 1.111 1.00 0.00 H new ATOM 0 HA SER A 41 0.176 3.263 -1.338 1.00 0.00 H new ATOM 0 HB2 SER A 41 -2.272 3.284 -1.287 1.00 0.00 H new ATOM 0 HB3 SER A 41 -2.271 4.167 0.226 1.00 0.00 H new ATOM 0 HG SER A 41 -2.047 5.964 -0.862 1.00 0.00 H new ATOM 629 N THR A 42 0.954 5.538 -0.367 1.00 0.00 N ATOM 630 CA THR A 42 1.726 6.619 0.228 1.00 0.00 C ATOM 631 C THR A 42 0.928 7.914 0.118 1.00 0.00 C ATOM 632 O THR A 42 1.249 8.931 0.737 1.00 0.00 O ATOM 633 CB THR A 42 3.086 6.734 -0.460 1.00 0.00 C ATOM 634 OG1 THR A 42 3.699 5.457 -0.544 1.00 0.00 O ATOM 635 CG2 THR A 42 4.053 7.648 0.258 1.00 0.00 C ATOM 0 H THR A 42 0.812 5.627 -1.373 1.00 0.00 H new ATOM 0 HA THR A 42 1.912 6.413 1.282 1.00 0.00 H new ATOM 0 HB THR A 42 2.879 7.155 -1.444 1.00 0.00 H new ATOM 0 HG1 THR A 42 4.569 5.540 -0.988 1.00 0.00 H new ATOM 0 HG21 THR A 42 4.996 7.681 -0.287 1.00 0.00 H new ATOM 0 HG22 THR A 42 3.631 8.652 0.314 1.00 0.00 H new ATOM 0 HG23 THR A 42 4.229 7.272 1.266 1.00 0.00 H new ATOM 643 N THR A 43 -0.139 7.843 -0.659 1.00 0.00 N ATOM 644 CA THR A 43 -1.032 8.964 -0.855 1.00 0.00 C ATOM 645 C THR A 43 -2.387 8.641 -0.232 1.00 0.00 C ATOM 646 O THR A 43 -2.670 7.476 0.067 1.00 0.00 O ATOM 647 CB THR A 43 -1.166 9.273 -2.346 1.00 0.00 C ATOM 648 OG1 THR A 43 -2.084 10.325 -2.570 1.00 0.00 O ATOM 649 CG2 THR A 43 -1.616 8.089 -3.154 1.00 0.00 C ATOM 0 H THR A 43 -0.408 7.003 -1.171 1.00 0.00 H new ATOM 0 HA THR A 43 -0.627 9.851 -0.367 1.00 0.00 H new ATOM 0 HB THR A 43 -0.166 9.559 -2.670 1.00 0.00 H new ATOM 0 HG1 THR A 43 -2.149 10.503 -3.531 1.00 0.00 H new ATOM 0 HG21 THR A 43 -1.692 8.373 -4.204 1.00 0.00 H new ATOM 0 HG22 THR A 43 -0.893 7.280 -3.048 1.00 0.00 H new ATOM 0 HG23 THR A 43 -2.590 7.754 -2.797 1.00 0.00 H new ATOM 657 N TYR A 44 -3.213 9.662 -0.033 1.00 0.00 N ATOM 658 CA TYR A 44 -4.532 9.471 0.558 1.00 0.00 C ATOM 659 C TYR A 44 -5.412 8.651 -0.380 1.00 0.00 C ATOM 660 O TYR A 44 -5.808 7.534 -0.052 1.00 0.00 O ATOM 661 CB TYR A 44 -5.187 10.827 0.865 1.00 0.00 C ATOM 662 CG TYR A 44 -6.382 10.742 1.804 1.00 0.00 C ATOM 663 CD1 TYR A 44 -7.546 10.067 1.445 1.00 0.00 C ATOM 664 CD2 TYR A 44 -6.344 11.345 3.061 1.00 0.00 C ATOM 665 CE1 TYR A 44 -8.628 9.999 2.304 1.00 0.00 C ATOM 666 CE2 TYR A 44 -7.422 11.277 3.920 1.00 0.00 C ATOM 667 CZ TYR A 44 -8.559 10.605 3.537 1.00 0.00 C ATOM 668 OH TYR A 44 -9.631 10.541 4.396 1.00 0.00 O ATOM 0 H TYR A 44 -2.993 10.629 -0.272 1.00 0.00 H new ATOM 0 HA TYR A 44 -4.420 8.927 1.496 1.00 0.00 H new ATOM 0 HB2 TYR A 44 -4.440 11.488 1.304 1.00 0.00 H new ATOM 0 HB3 TYR A 44 -5.506 11.284 -0.071 1.00 0.00 H new ATOM 0 HD1 TYR A 44 -7.605 9.588 0.479 1.00 0.00 H new ATOM 0 HD2 TYR A 44 -5.454 11.875 3.368 1.00 0.00 H new ATOM 0 HE1 TYR A 44 -9.523 9.472 2.008 1.00 0.00 H new ATOM 0 HE2 TYR A 44 -7.373 11.750 4.890 1.00 0.00 H new ATOM 0 HH TYR A 44 -9.416 11.020 5.224 1.00 0.00 H new ATOM 678 N ASN A 45 -5.714 9.203 -1.548 1.00 0.00 N ATOM 679 CA ASN A 45 -6.545 8.499 -2.511 1.00 0.00 C ATOM 680 C ASN A 45 -5.663 7.711 -3.475 1.00 0.00 C ATOM 681 O ASN A 45 -5.091 8.269 -4.409 1.00 0.00 O ATOM 682 CB ASN A 45 -7.433 9.488 -3.280 1.00 0.00 C ATOM 683 CG ASN A 45 -8.573 8.856 -4.019 1.00 0.00 C ATOM 684 OD1 ASN A 45 -9.526 9.541 -4.386 1.00 0.00 O ATOM 685 ND2 ASN A 45 -8.494 7.579 -4.304 1.00 0.00 N ATOM 0 H ASN A 45 -5.399 10.126 -1.848 1.00 0.00 H new ATOM 0 HA ASN A 45 -7.194 7.804 -1.977 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -7.833 10.219 -2.578 1.00 0.00 H new ATOM 0 HB3 ASN A 45 -6.814 10.035 -3.991 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -9.235 7.130 -4.843 1.00 0.00 H new ATOM 0 HD22 ASN A 45 -7.692 7.034 -3.987 1.00 0.00 H new ATOM 692 N PHE A 46 -5.560 6.413 -3.238 1.00 0.00 N ATOM 693 CA PHE A 46 -4.745 5.543 -4.079 1.00 0.00 C ATOM 694 C PHE A 46 -5.417 5.273 -5.424 1.00 0.00 C ATOM 695 O PHE A 46 -4.746 5.063 -6.430 1.00 0.00 O ATOM 696 CB PHE A 46 -4.469 4.226 -3.346 1.00 0.00 C ATOM 697 CG PHE A 46 -3.867 3.165 -4.233 1.00 0.00 C ATOM 698 CD1 PHE A 46 -2.500 3.122 -4.458 1.00 0.00 C ATOM 699 CD2 PHE A 46 -4.671 2.225 -4.862 1.00 0.00 C ATOM 700 CE1 PHE A 46 -1.953 2.159 -5.287 1.00 0.00 C ATOM 701 CE2 PHE A 46 -4.128 1.266 -5.689 1.00 0.00 C ATOM 702 CZ PHE A 46 -2.764 1.233 -5.901 1.00 0.00 C ATOM 0 H PHE A 46 -6.031 5.935 -2.469 1.00 0.00 H new ATOM 0 HA PHE A 46 -3.801 6.050 -4.280 1.00 0.00 H new ATOM 0 HB2 PHE A 46 -3.795 4.417 -2.511 1.00 0.00 H new ATOM 0 HB3 PHE A 46 -5.401 3.851 -2.924 1.00 0.00 H new ATOM 0 HD1 PHE A 46 -1.856 3.847 -3.982 1.00 0.00 H new ATOM 0 HD2 PHE A 46 -5.739 2.245 -4.701 1.00 0.00 H new ATOM 0 HE1 PHE A 46 -0.886 2.134 -5.453 1.00 0.00 H new ATOM 0 HE2 PHE A 46 -4.768 0.541 -6.170 1.00 0.00 H new ATOM 0 HZ PHE A 46 -2.335 0.482 -6.547 1.00 0.00 H new ATOM 712 N GLU A 47 -6.740 5.262 -5.422 1.00 0.00 N ATOM 713 CA GLU A 47 -7.526 4.995 -6.621 1.00 0.00 C ATOM 714 C GLU A 47 -7.149 5.903 -7.795 1.00 0.00 C ATOM 715 O GLU A 47 -6.943 5.423 -8.912 1.00 0.00 O ATOM 716 CB GLU A 47 -9.006 5.163 -6.293 1.00 0.00 C ATOM 717 CG GLU A 47 -9.941 4.560 -7.319 1.00 0.00 C ATOM 718 CD GLU A 47 -11.384 4.686 -6.907 1.00 0.00 C ATOM 719 OE1 GLU A 47 -11.776 4.034 -5.920 1.00 0.00 O ATOM 720 OE2 GLU A 47 -12.116 5.450 -7.559 1.00 0.00 O ATOM 0 H GLU A 47 -7.302 5.438 -4.589 1.00 0.00 H new ATOM 0 HA GLU A 47 -7.312 3.973 -6.933 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -9.206 4.707 -5.323 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -9.227 6.226 -6.197 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -9.793 5.054 -8.279 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -9.695 3.508 -7.461 1.00 0.00 H new ATOM 727 N LYS A 48 -7.082 7.209 -7.556 1.00 0.00 N ATOM 728 CA LYS A 48 -6.759 8.153 -8.628 1.00 0.00 C ATOM 729 C LYS A 48 -5.253 8.334 -8.829 1.00 0.00 C ATOM 730 O LYS A 48 -4.812 8.684 -9.923 1.00 0.00 O ATOM 731 CB LYS A 48 -7.410 9.521 -8.383 1.00 0.00 C ATOM 732 CG LYS A 48 -6.877 10.275 -7.169 1.00 0.00 C ATOM 733 CD LYS A 48 -7.119 11.775 -7.304 1.00 0.00 C ATOM 734 CE LYS A 48 -6.296 12.371 -8.445 1.00 0.00 C ATOM 735 NZ LYS A 48 -6.596 13.809 -8.669 1.00 0.00 N ATOM 0 H LYS A 48 -7.244 7.636 -6.644 1.00 0.00 H new ATOM 0 HA LYS A 48 -7.166 7.715 -9.540 1.00 0.00 H new ATOM 0 HB2 LYS A 48 -7.267 10.140 -9.269 1.00 0.00 H new ATOM 0 HB3 LYS A 48 -8.484 9.380 -8.263 1.00 0.00 H new ATOM 0 HG2 LYS A 48 -7.362 9.905 -6.266 1.00 0.00 H new ATOM 0 HG3 LYS A 48 -5.810 10.084 -7.059 1.00 0.00 H new ATOM 0 HD2 LYS A 48 -8.178 11.960 -7.482 1.00 0.00 H new ATOM 0 HD3 LYS A 48 -6.861 12.272 -6.369 1.00 0.00 H new ATOM 0 HE2 LYS A 48 -5.235 12.254 -8.224 1.00 0.00 H new ATOM 0 HE3 LYS A 48 -6.494 11.814 -9.361 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 -6.013 14.167 -9.452 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 -7.602 13.921 -8.907 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 -6.383 14.347 -7.805 1.00 0.00 H new ATOM 749 N ASP A 49 -4.469 8.117 -7.785 1.00 0.00 N ATOM 750 CA ASP A 49 -3.024 8.288 -7.888 1.00 0.00 C ATOM 751 C ASP A 49 -2.341 7.027 -8.388 1.00 0.00 C ATOM 752 O ASP A 49 -1.756 7.014 -9.470 1.00 0.00 O ATOM 753 CB ASP A 49 -2.429 8.707 -6.547 1.00 0.00 C ATOM 754 CG ASP A 49 -2.497 10.199 -6.333 1.00 0.00 C ATOM 755 OD1 ASP A 49 -3.614 10.740 -6.208 1.00 0.00 O ATOM 756 OD2 ASP A 49 -1.429 10.836 -6.310 1.00 0.00 O ATOM 0 H ASP A 49 -4.801 7.825 -6.866 1.00 0.00 H new ATOM 0 HA ASP A 49 -2.847 9.079 -8.617 1.00 0.00 H new ATOM 0 HB2 ASP A 49 -2.962 8.202 -5.742 1.00 0.00 H new ATOM 0 HB3 ASP A 49 -1.390 8.381 -6.495 1.00 0.00 H new ATOM 761 N GLY A 50 -2.424 5.971 -7.608 1.00 0.00 N ATOM 762 CA GLY A 50 -1.819 4.720 -7.997 1.00 0.00 C ATOM 763 C GLY A 50 -0.426 4.519 -7.431 1.00 0.00 C ATOM 764 O GLY A 50 0.262 3.573 -7.815 1.00 0.00 O ATOM 0 H GLY A 50 -2.902 5.955 -6.707 1.00 0.00 H new ATOM 0 HA2 GLY A 50 -2.457 3.900 -7.669 1.00 0.00 H new ATOM 0 HA3 GLY A 50 -1.771 4.672 -9.085 1.00 0.00 H new ATOM 768 N LYS A 51 -0.010 5.385 -6.511 1.00 0.00 N ATOM 769 CA LYS A 51 1.311 5.261 -5.895 1.00 0.00 C ATOM 770 C LYS A 51 1.265 4.237 -4.767 1.00 0.00 C ATOM 771 O LYS A 51 0.634 4.468 -3.735 1.00 0.00 O ATOM 772 CB LYS A 51 1.818 6.607 -5.354 1.00 0.00 C ATOM 773 CG LYS A 51 2.234 7.610 -6.419 1.00 0.00 C ATOM 774 CD LYS A 51 1.063 8.441 -6.925 1.00 0.00 C ATOM 775 CE LYS A 51 1.527 9.526 -7.890 1.00 0.00 C ATOM 776 NZ LYS A 51 0.402 10.381 -8.362 1.00 0.00 N ATOM 0 H LYS A 51 -0.562 6.175 -6.177 1.00 0.00 H new ATOM 0 HA LYS A 51 2.005 4.929 -6.667 1.00 0.00 H new ATOM 0 HB2 LYS A 51 1.035 7.054 -4.741 1.00 0.00 H new ATOM 0 HB3 LYS A 51 2.669 6.421 -4.699 1.00 0.00 H new ATOM 0 HG2 LYS A 51 2.997 8.273 -6.011 1.00 0.00 H new ATOM 0 HG3 LYS A 51 2.688 7.079 -7.256 1.00 0.00 H new ATOM 0 HD2 LYS A 51 0.343 7.792 -7.424 1.00 0.00 H new ATOM 0 HD3 LYS A 51 0.548 8.899 -6.081 1.00 0.00 H new ATOM 0 HE2 LYS A 51 2.274 10.150 -7.400 1.00 0.00 H new ATOM 0 HE3 LYS A 51 2.013 9.062 -8.748 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 0.779 11.273 -8.740 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 -0.123 9.883 -9.109 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 -0.237 10.584 -7.567 1.00 0.00 H new ATOM 790 N TYR A 52 1.920 3.102 -4.972 1.00 0.00 N ATOM 791 CA TYR A 52 1.936 2.046 -3.975 1.00 0.00 C ATOM 792 C TYR A 52 3.327 1.454 -3.829 1.00 0.00 C ATOM 793 O TYR A 52 4.197 1.636 -4.685 1.00 0.00 O ATOM 794 CB TYR A 52 0.961 0.933 -4.370 1.00 0.00 C ATOM 795 CG TYR A 52 1.402 0.148 -5.589 1.00 0.00 C ATOM 796 CD1 TYR A 52 2.257 -0.944 -5.465 1.00 0.00 C ATOM 797 CD2 TYR A 52 0.986 0.507 -6.861 1.00 0.00 C ATOM 798 CE1 TYR A 52 2.679 -1.649 -6.571 1.00 0.00 C ATOM 799 CE2 TYR A 52 1.404 -0.196 -7.973 1.00 0.00 C ATOM 800 CZ TYR A 52 2.251 -1.271 -7.823 1.00 0.00 C ATOM 801 OH TYR A 52 2.667 -1.973 -8.930 1.00 0.00 O ATOM 0 H TYR A 52 2.446 2.891 -5.820 1.00 0.00 H new ATOM 0 HA TYR A 52 1.635 2.483 -3.023 1.00 0.00 H new ATOM 0 HB2 TYR A 52 0.844 0.249 -3.530 1.00 0.00 H new ATOM 0 HB3 TYR A 52 -0.018 1.371 -4.564 1.00 0.00 H new ATOM 0 HD1 TYR A 52 2.595 -1.244 -4.484 1.00 0.00 H new ATOM 0 HD2 TYR A 52 0.324 1.351 -6.985 1.00 0.00 H new ATOM 0 HE1 TYR A 52 3.342 -2.494 -6.456 1.00 0.00 H new ATOM 0 HE2 TYR A 52 1.068 0.096 -8.957 1.00 0.00 H new ATOM 0 HH TYR A 52 2.273 -1.577 -9.735 1.00 0.00 H new ATOM 811 N GLY A 53 3.504 0.713 -2.756 1.00 0.00 N ATOM 812 CA GLY A 53 4.753 0.046 -2.493 1.00 0.00 C ATOM 813 C GLY A 53 4.515 -1.199 -1.687 1.00 0.00 C ATOM 814 O GLY A 53 3.496 -1.307 -0.999 1.00 0.00 O ATOM 0 H GLY A 53 2.787 0.559 -2.047 1.00 0.00 H new ATOM 0 HA2 GLY A 53 5.243 -0.208 -3.433 1.00 0.00 H new ATOM 0 HA3 GLY A 53 5.424 0.714 -1.954 1.00 0.00 H new ATOM 818 N PHE A 54 5.413 -2.158 -1.791 1.00 0.00 N ATOM 819 CA PHE A 54 5.236 -3.409 -1.081 1.00 0.00 C ATOM 820 C PHE A 54 5.555 -3.278 0.398 1.00 0.00 C ATOM 821 O PHE A 54 6.425 -2.509 0.803 1.00 0.00 O ATOM 822 CB PHE A 54 6.037 -4.535 -1.734 1.00 0.00 C ATOM 823 CG PHE A 54 5.495 -4.935 -3.074 1.00 0.00 C ATOM 824 CD1 PHE A 54 5.537 -4.057 -4.144 1.00 0.00 C ATOM 825 CD2 PHE A 54 4.927 -6.183 -3.260 1.00 0.00 C ATOM 826 CE1 PHE A 54 5.025 -4.415 -5.371 1.00 0.00 C ATOM 827 CE2 PHE A 54 4.414 -6.549 -4.486 1.00 0.00 C ATOM 828 CZ PHE A 54 4.464 -5.662 -5.545 1.00 0.00 C ATOM 0 H PHE A 54 6.262 -2.098 -2.353 1.00 0.00 H new ATOM 0 HA PHE A 54 4.180 -3.671 -1.151 1.00 0.00 H new ATOM 0 HB2 PHE A 54 7.074 -4.218 -1.847 1.00 0.00 H new ATOM 0 HB3 PHE A 54 6.039 -5.403 -1.074 1.00 0.00 H new ATOM 0 HD1 PHE A 54 5.977 -3.079 -4.014 1.00 0.00 H new ATOM 0 HD2 PHE A 54 4.885 -6.879 -2.435 1.00 0.00 H new ATOM 0 HE1 PHE A 54 5.063 -3.719 -6.196 1.00 0.00 H new ATOM 0 HE2 PHE A 54 3.974 -7.526 -4.619 1.00 0.00 H new ATOM 0 HZ PHE A 54 4.064 -5.946 -6.507 1.00 0.00 H new ATOM 838 N CYS A 55 4.814 -4.031 1.191 1.00 0.00 N ATOM 839 CA CYS A 55 4.958 -4.025 2.635 1.00 0.00 C ATOM 840 C CYS A 55 5.807 -5.204 3.087 1.00 0.00 C ATOM 841 O CYS A 55 5.469 -6.356 2.804 1.00 0.00 O ATOM 842 CB CYS A 55 3.571 -4.108 3.274 1.00 0.00 C ATOM 843 SG CYS A 55 3.480 -3.565 5.006 1.00 0.00 S ATOM 0 H CYS A 55 4.093 -4.666 0.850 1.00 0.00 H new ATOM 0 HA CYS A 55 5.453 -3.105 2.944 1.00 0.00 H new ATOM 0 HB2 CYS A 55 2.881 -3.504 2.685 1.00 0.00 H new ATOM 0 HB3 CYS A 55 3.223 -5.139 3.215 1.00 0.00 H new