USER MOD reduce.3.24.130724 H: found=0, std=0, add=347, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 346 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 13 SER OG : rot 120:sc= 1.44 USER MOD Single : A 14 HIS : no HD1:sc= -0.208 X(o=-0.21,f=0) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 GLN : amide:sc= -0.591 K(o=-0.59,f=-4.6!) USER MOD Single : A 24 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 27 ASN : amide:sc= 0.0037 K(o=0.0037,f=-2.4!) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 37 TYR OH : rot 180:sc= 0 USER MOD Single : A 38 THR OG1 : rot -51:sc= 0.364 USER MOD Single : A 42 CYS SG : rot 90:sc= -0.368 USER MOD Single : A 43 ASN : amide:sc= -0.0998 K(o=-0.1,f=-2.1!) USER MOD Single : A 49 LYS NZ :NH3+ -149:sc= -0.588 (180deg=-2.2!) USER MOD Single : A 50 GLN : amide:sc= 0.0489 K(o=0.049,f=-4.5!) USER MOD Single : A 54 THR OG1 : rot 180:sc= -1.93 USER MOD Single : A 55 LYS NZ :NH3+ -129:sc= -0.695 (180deg=-2.85!) USER MOD ----------------------------------------------------------------- ATOM 88 N PRO A 7 7.203 5.076 10.077 1.00 0.00 N ATOM 89 CA PRO A 7 6.011 5.771 9.582 1.00 0.00 C ATOM 90 C PRO A 7 5.949 7.222 10.048 1.00 0.00 C ATOM 91 O PRO A 7 6.475 7.565 11.108 1.00 0.00 O ATOM 92 CB PRO A 7 4.856 4.967 10.183 1.00 0.00 C ATOM 93 CG PRO A 7 5.429 4.335 11.405 1.00 0.00 C ATOM 94 CD PRO A 7 6.873 4.057 11.088 1.00 0.00 C ATOM 0 HA PRO A 7 5.992 5.822 8.493 1.00 0.00 H new ATOM 0 HB2 PRO A 7 4.012 5.611 10.429 1.00 0.00 H new ATOM 0 HB3 PRO A 7 4.490 4.216 9.483 1.00 0.00 H new ATOM 0 HG2 PRO A 7 5.339 4.997 12.266 1.00 0.00 H new ATOM 0 HG3 PRO A 7 4.900 3.415 11.654 1.00 0.00 H new ATOM 0 HD2 PRO A 7 7.503 4.149 11.972 1.00 0.00 H new ATOM 0 HD3 PRO A 7 7.012 3.047 10.701 1.00 0.00 H new ATOM 102 N ILE A 8 5.305 8.068 9.251 1.00 0.00 N ATOM 103 CA ILE A 8 5.175 9.481 9.584 1.00 0.00 C ATOM 104 C ILE A 8 3.818 9.774 10.216 1.00 0.00 C ATOM 105 O ILE A 8 2.780 9.344 9.711 1.00 0.00 O ATOM 106 CB ILE A 8 5.352 10.371 8.340 1.00 0.00 C ATOM 107 CG1 ILE A 8 6.669 10.041 7.634 1.00 0.00 C ATOM 108 CG2 ILE A 8 5.308 11.841 8.730 1.00 0.00 C ATOM 109 CD1 ILE A 8 7.886 10.208 8.516 1.00 0.00 C ATOM 0 H ILE A 8 4.865 7.800 8.371 1.00 0.00 H new ATOM 0 HA ILE A 8 5.964 9.711 10.300 1.00 0.00 H new ATOM 0 HB ILE A 8 4.532 10.174 7.650 1.00 0.00 H new ATOM 0 HG12 ILE A 8 6.631 9.013 7.273 1.00 0.00 H new ATOM 0 HG13 ILE A 8 6.774 10.683 6.759 1.00 0.00 H new ATOM 0 HG21 ILE A 8 5.435 12.457 7.840 1.00 0.00 H new ATOM 0 HG22 ILE A 8 4.347 12.066 9.194 1.00 0.00 H new ATOM 0 HG23 ILE A 8 6.110 12.054 9.436 1.00 0.00 H new ATOM 0 HD11 ILE A 8 8.783 9.957 7.950 1.00 0.00 H new ATOM 0 HD12 ILE A 8 7.949 11.241 8.857 1.00 0.00 H new ATOM 0 HD13 ILE A 8 7.804 9.546 9.378 1.00 0.00 H new ATOM 121 N CYS A 9 3.833 10.509 11.322 1.00 0.00 N ATOM 122 CA CYS A 9 2.604 10.862 12.023 1.00 0.00 C ATOM 123 C CYS A 9 2.426 12.376 12.080 1.00 0.00 C ATOM 124 O CYS A 9 3.368 13.133 11.846 1.00 0.00 O ATOM 125 CB CYS A 9 2.617 10.286 13.440 1.00 0.00 C ATOM 126 SG CYS A 9 1.901 8.616 13.570 1.00 0.00 S ATOM 0 H CYS A 9 4.683 10.872 11.753 1.00 0.00 H new ATOM 0 HA CYS A 9 1.766 10.435 11.472 1.00 0.00 H new ATOM 0 HB2 CYS A 9 3.645 10.258 13.800 1.00 0.00 H new ATOM 0 HB3 CYS A 9 2.067 10.958 14.099 1.00 0.00 H new ATOM 131 N LYS A 10 1.210 12.812 12.393 1.00 0.00 N ATOM 132 CA LYS A 10 0.906 14.235 12.482 1.00 0.00 C ATOM 133 C LYS A 10 0.367 14.591 13.864 1.00 0.00 C ATOM 134 O LYS A 10 -0.269 13.768 14.523 1.00 0.00 O ATOM 135 CB LYS A 10 -0.111 14.629 11.409 1.00 0.00 C ATOM 136 CG LYS A 10 -1.523 14.154 11.705 1.00 0.00 C ATOM 137 CD LYS A 10 -2.254 13.754 10.435 1.00 0.00 C ATOM 138 CE LYS A 10 -3.702 13.385 10.718 1.00 0.00 C ATOM 139 NZ LYS A 10 -4.630 13.965 9.708 1.00 0.00 N ATOM 0 H LYS A 10 0.419 12.199 12.589 1.00 0.00 H new ATOM 0 HA LYS A 10 1.830 14.789 12.318 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -0.116 15.714 11.306 1.00 0.00 H new ATOM 0 HB3 LYS A 10 0.208 14.219 10.451 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -1.487 13.305 12.388 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -2.076 14.946 12.210 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -2.220 14.576 9.720 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -1.746 12.908 9.972 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -3.805 12.300 10.725 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -3.979 13.738 11.711 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -5.607 13.691 9.936 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -4.550 15.002 9.718 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -4.382 13.608 8.763 1.00 0.00 H new ATOM 153 N SER A 11 0.622 15.821 14.296 1.00 0.00 N ATOM 154 CA SER A 11 0.164 16.284 15.600 1.00 0.00 C ATOM 155 C SER A 11 -0.117 17.784 15.577 1.00 0.00 C ATOM 156 O SER A 11 0.563 18.543 14.885 1.00 0.00 O ATOM 157 CB SER A 11 1.207 15.966 16.673 1.00 0.00 C ATOM 158 OG SER A 11 0.647 16.059 17.972 1.00 0.00 O ATOM 0 H SER A 11 1.144 16.516 13.762 1.00 0.00 H new ATOM 0 HA SER A 11 -0.763 15.762 15.838 1.00 0.00 H new ATOM 0 HB2 SER A 11 1.602 14.962 16.515 1.00 0.00 H new ATOM 0 HB3 SER A 11 2.046 16.656 16.585 1.00 0.00 H new ATOM 0 HG SER A 11 1.333 15.850 18.640 1.00 0.00 H new ATOM 164 N ARG A 12 -1.123 18.203 16.337 1.00 0.00 N ATOM 165 CA ARG A 12 -1.495 19.611 16.403 1.00 0.00 C ATOM 166 C ARG A 12 -0.800 20.303 17.573 1.00 0.00 C ATOM 167 O ARG A 12 -1.093 20.023 18.735 1.00 0.00 O ATOM 168 CB ARG A 12 -3.012 19.754 16.541 1.00 0.00 C ATOM 169 CG ARG A 12 -3.717 20.049 15.227 1.00 0.00 C ATOM 170 CD ARG A 12 -5.094 19.405 15.178 1.00 0.00 C ATOM 171 NE ARG A 12 -6.162 20.400 15.118 1.00 0.00 N ATOM 172 CZ ARG A 12 -6.614 21.058 16.180 1.00 0.00 C ATOM 173 NH1 ARG A 12 -6.093 20.828 17.377 1.00 0.00 N ATOM 174 NH2 ARG A 12 -7.588 21.948 16.045 1.00 0.00 N ATOM 0 H ARG A 12 -1.695 17.588 16.916 1.00 0.00 H new ATOM 0 HA ARG A 12 -1.174 20.089 15.477 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -3.418 18.835 16.963 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -3.230 20.554 17.249 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -3.813 21.127 15.098 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -3.112 19.682 14.398 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -5.158 18.752 14.308 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -5.232 18.777 16.058 1.00 0.00 H new ATOM 0 HE ARG A 12 -6.584 20.600 14.211 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -5.343 20.145 17.484 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -6.442 21.334 18.191 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -7.991 22.128 15.125 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -7.934 22.453 16.861 1.00 0.00 H new ATOM 188 N SER A 13 0.121 21.207 17.256 1.00 0.00 N ATOM 189 CA SER A 13 0.861 21.936 18.280 1.00 0.00 C ATOM 190 C SER A 13 -0.052 22.907 19.022 1.00 0.00 C ATOM 191 O SER A 13 -1.254 22.968 18.763 1.00 0.00 O ATOM 192 CB SER A 13 2.030 22.696 17.650 1.00 0.00 C ATOM 193 OG SER A 13 3.122 21.830 17.393 1.00 0.00 O ATOM 0 H SER A 13 0.373 21.452 16.299 1.00 0.00 H new ATOM 0 HA SER A 13 1.251 21.213 18.996 1.00 0.00 H new ATOM 0 HB2 SER A 13 1.705 23.163 16.720 1.00 0.00 H new ATOM 0 HB3 SER A 13 2.347 23.499 18.316 1.00 0.00 H new ATOM 0 HG SER A 13 3.319 21.828 16.433 1.00 0.00 H new ATOM 199 N HIS A 14 0.529 23.666 19.946 1.00 0.00 N ATOM 200 CA HIS A 14 -0.232 24.636 20.726 1.00 0.00 C ATOM 201 C HIS A 14 0.489 25.980 20.773 1.00 0.00 C ATOM 202 O HIS A 14 -0.137 27.034 20.660 1.00 0.00 O ATOM 203 CB HIS A 14 -0.457 24.116 22.146 1.00 0.00 C ATOM 204 CG HIS A 14 -1.353 24.989 22.969 1.00 0.00 C ATOM 205 ND1 HIS A 14 -2.668 24.677 23.239 1.00 0.00 N ATOM 206 CD2 HIS A 14 -1.114 26.171 23.585 1.00 0.00 C ATOM 207 CE1 HIS A 14 -3.201 25.630 23.983 1.00 0.00 C ATOM 208 NE2 HIS A 14 -2.279 26.548 24.208 1.00 0.00 N ATOM 0 H HIS A 14 1.523 23.628 20.173 1.00 0.00 H new ATOM 0 HA HIS A 14 -1.198 24.778 20.241 1.00 0.00 H new ATOM 0 HB2 HIS A 14 -0.886 23.116 22.094 1.00 0.00 H new ATOM 0 HB3 HIS A 14 0.507 24.024 22.647 1.00 0.00 H new ATOM 0 HD2 HIS A 14 -0.181 26.716 23.586 1.00 0.00 H new ATOM 0 HE1 HIS A 14 -4.218 25.654 24.346 1.00 0.00 H new ATOM 0 HE2 HIS A 14 -2.410 27.399 24.755 1.00 0.00 H new ATOM 216 N GLU A 15 1.807 25.934 20.941 1.00 0.00 N ATOM 217 CA GLU A 15 2.611 27.149 21.004 1.00 0.00 C ATOM 218 C GLU A 15 2.511 27.936 19.700 1.00 0.00 C ATOM 219 O GLU A 15 2.679 29.155 19.684 1.00 0.00 O ATOM 220 CB GLU A 15 4.073 26.805 21.295 1.00 0.00 C ATOM 221 CG GLU A 15 4.764 27.804 22.208 1.00 0.00 C ATOM 222 CD GLU A 15 6.161 27.365 22.602 1.00 0.00 C ATOM 223 OE1 GLU A 15 6.299 26.260 23.167 1.00 0.00 O ATOM 224 OE2 GLU A 15 7.116 28.128 22.345 1.00 0.00 O ATOM 0 H GLU A 15 2.340 25.070 21.036 1.00 0.00 H new ATOM 0 HA GLU A 15 2.224 27.769 21.813 1.00 0.00 H new ATOM 0 HB2 GLU A 15 4.121 25.816 21.751 1.00 0.00 H new ATOM 0 HB3 GLU A 15 4.619 26.749 20.353 1.00 0.00 H new ATOM 0 HG2 GLU A 15 4.819 28.771 21.707 1.00 0.00 H new ATOM 0 HG3 GLU A 15 4.164 27.944 23.107 1.00 0.00 H new ATOM 231 N TYR A 16 2.239 27.229 18.609 1.00 0.00 N ATOM 232 CA TYR A 16 2.120 27.859 17.300 1.00 0.00 C ATOM 233 C TYR A 16 0.721 27.663 16.726 1.00 0.00 C ATOM 234 O TYR A 16 0.558 27.369 15.541 1.00 0.00 O ATOM 235 CB TYR A 16 3.163 27.286 16.338 1.00 0.00 C ATOM 236 CG TYR A 16 3.789 28.325 15.435 1.00 0.00 C ATOM 237 CD1 TYR A 16 4.797 29.160 15.900 1.00 0.00 C ATOM 238 CD2 TYR A 16 3.372 28.471 14.118 1.00 0.00 C ATOM 239 CE1 TYR A 16 5.372 30.111 15.079 1.00 0.00 C ATOM 240 CE2 TYR A 16 3.942 29.418 13.290 1.00 0.00 C ATOM 241 CZ TYR A 16 4.941 30.236 13.774 1.00 0.00 C ATOM 242 OH TYR A 16 5.511 31.181 12.953 1.00 0.00 O ATOM 0 H TYR A 16 2.097 26.219 18.605 1.00 0.00 H new ATOM 0 HA TYR A 16 2.296 28.928 17.422 1.00 0.00 H new ATOM 0 HB2 TYR A 16 3.948 26.798 16.915 1.00 0.00 H new ATOM 0 HB3 TYR A 16 2.695 26.517 15.723 1.00 0.00 H new ATOM 0 HD1 TYR A 16 5.137 29.064 16.921 1.00 0.00 H new ATOM 0 HD2 TYR A 16 2.589 27.833 13.735 1.00 0.00 H new ATOM 0 HE1 TYR A 16 6.154 30.753 15.456 1.00 0.00 H new ATOM 0 HE2 TYR A 16 3.607 29.517 12.268 1.00 0.00 H new ATOM 0 HH TYR A 16 5.095 31.138 12.067 1.00 0.00 H new ATOM 252 N LYS A 17 -0.288 27.828 17.575 1.00 0.00 N ATOM 253 CA LYS A 17 -1.676 27.671 17.154 1.00 0.00 C ATOM 254 C LYS A 17 -2.370 29.026 17.057 1.00 0.00 C ATOM 255 O LYS A 17 -3.107 29.423 17.958 1.00 0.00 O ATOM 256 CB LYS A 17 -2.429 26.769 18.135 1.00 0.00 C ATOM 257 CG LYS A 17 -2.538 25.327 17.673 1.00 0.00 C ATOM 258 CD LYS A 17 -3.367 25.208 16.406 1.00 0.00 C ATOM 259 CE LYS A 17 -4.815 24.862 16.717 1.00 0.00 C ATOM 260 NZ LYS A 17 -5.766 25.740 15.981 1.00 0.00 N ATOM 0 H LYS A 17 -0.171 28.070 18.559 1.00 0.00 H new ATOM 0 HA LYS A 17 -1.681 27.208 16.167 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -1.924 26.795 19.101 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -3.431 27.170 18.288 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -1.541 24.925 17.495 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -2.989 24.725 18.462 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -3.327 26.147 15.854 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -2.939 24.441 15.761 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -5.004 23.821 16.454 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -4.989 24.957 17.789 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -6.742 25.472 16.220 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -5.603 26.731 16.251 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -5.618 25.631 14.957 1.00 0.00 H new ATOM 315 N ILE A 21 -0.152 30.487 8.543 1.00 0.00 N ATOM 316 CA ILE A 21 -0.706 30.634 7.203 1.00 0.00 C ATOM 317 C ILE A 21 0.242 30.068 6.151 1.00 0.00 C ATOM 318 O ILE A 21 -0.191 29.438 5.187 1.00 0.00 O ATOM 319 CB ILE A 21 -0.999 32.109 6.873 1.00 0.00 C ATOM 320 CG1 ILE A 21 -1.983 32.695 7.888 1.00 0.00 C ATOM 321 CG2 ILE A 21 -1.547 32.238 5.460 1.00 0.00 C ATOM 322 CD1 ILE A 21 -3.333 32.012 7.884 1.00 0.00 C ATOM 0 HA ILE A 21 -1.641 30.074 7.185 1.00 0.00 H new ATOM 0 HB ILE A 21 -0.067 32.671 6.932 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -1.550 32.621 8.886 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -2.121 33.756 7.678 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -1.749 33.287 5.242 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -0.815 31.854 4.749 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -2.470 31.665 5.374 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -3.979 32.479 8.627 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -3.787 32.108 6.898 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -3.207 30.956 8.124 1.00 0.00 H new ATOM 334 N GLN A 22 1.537 30.298 6.345 1.00 0.00 N ATOM 335 CA GLN A 22 2.547 29.810 5.413 1.00 0.00 C ATOM 336 C GLN A 22 3.075 28.447 5.847 1.00 0.00 C ATOM 337 O GLN A 22 3.469 28.261 6.999 1.00 0.00 O ATOM 338 CB GLN A 22 3.701 30.808 5.309 1.00 0.00 C ATOM 339 CG GLN A 22 3.306 32.130 4.670 1.00 0.00 C ATOM 340 CD GLN A 22 3.074 33.226 5.690 1.00 0.00 C ATOM 341 OE1 GLN A 22 2.165 33.138 6.516 1.00 0.00 O ATOM 342 NE2 GLN A 22 3.896 34.267 5.639 1.00 0.00 N ATOM 0 H GLN A 22 1.911 30.819 7.138 1.00 0.00 H new ATOM 0 HA GLN A 22 2.080 29.703 4.434 1.00 0.00 H new ATOM 0 HB2 GLN A 22 4.096 31.000 6.307 1.00 0.00 H new ATOM 0 HB3 GLN A 22 4.507 30.360 4.728 1.00 0.00 H new ATOM 0 HG2 GLN A 22 4.088 32.443 3.978 1.00 0.00 H new ATOM 0 HG3 GLN A 22 2.399 31.988 4.082 1.00 0.00 H new ATOM 0 HE21 GLN A 22 4.636 34.299 4.938 1.00 0.00 H new ATOM 0 HE22 GLN A 22 3.788 35.035 6.301 1.00 0.00 H new ATOM 351 N ASP A 23 3.081 27.496 4.919 1.00 0.00 N ATOM 352 CA ASP A 23 3.562 26.150 5.206 1.00 0.00 C ATOM 353 C ASP A 23 5.009 26.181 5.685 1.00 0.00 C ATOM 354 O ASP A 23 5.384 25.455 6.606 1.00 0.00 O ATOM 355 CB ASP A 23 3.442 25.267 3.963 1.00 0.00 C ATOM 356 CG ASP A 23 4.384 25.695 2.855 1.00 0.00 C ATOM 357 OD1 ASP A 23 4.043 26.646 2.120 1.00 0.00 O ATOM 358 OD2 ASP A 23 5.463 25.081 2.724 1.00 0.00 O ATOM 0 H ASP A 23 2.758 27.633 3.961 1.00 0.00 H new ATOM 0 HA ASP A 23 2.944 25.732 6.001 1.00 0.00 H new ATOM 0 HB2 ASP A 23 3.652 24.232 4.234 1.00 0.00 H new ATOM 0 HB3 ASP A 23 2.416 25.299 3.596 1.00 0.00 H new ATOM 363 N MET A 24 5.819 27.025 5.054 1.00 0.00 N ATOM 364 CA MET A 24 7.226 27.150 5.417 1.00 0.00 C ATOM 365 C MET A 24 7.377 27.522 6.888 1.00 0.00 C ATOM 366 O MET A 24 8.157 26.907 7.616 1.00 0.00 O ATOM 367 CB MET A 24 7.909 28.202 4.540 1.00 0.00 C ATOM 368 CG MET A 24 9.035 27.643 3.686 1.00 0.00 C ATOM 369 SD MET A 24 8.434 26.647 2.309 1.00 0.00 S ATOM 370 CE MET A 24 9.518 25.226 2.420 1.00 0.00 C ATOM 0 H MET A 24 5.525 27.632 4.289 1.00 0.00 H new ATOM 0 HA MET A 24 7.705 26.185 5.254 1.00 0.00 H new ATOM 0 HB2 MET A 24 7.164 28.660 3.890 1.00 0.00 H new ATOM 0 HB3 MET A 24 8.305 28.993 5.177 1.00 0.00 H new ATOM 0 HG2 MET A 24 9.635 28.466 3.299 1.00 0.00 H new ATOM 0 HG3 MET A 24 9.691 27.036 4.309 1.00 0.00 H new ATOM 0 HE1 MET A 24 9.269 24.516 1.631 1.00 0.00 H new ATOM 0 HE2 MET A 24 10.553 25.548 2.306 1.00 0.00 H new ATOM 0 HE3 MET A 24 9.392 24.747 3.391 1.00 0.00 H new ATOM 380 N ASP A 25 6.627 28.530 7.319 1.00 0.00 N ATOM 381 CA ASP A 25 6.677 28.983 8.705 1.00 0.00 C ATOM 382 C ASP A 25 6.226 27.877 9.654 1.00 0.00 C ATOM 383 O ASP A 25 6.899 27.581 10.642 1.00 0.00 O ATOM 384 CB ASP A 25 5.799 30.221 8.891 1.00 0.00 C ATOM 385 CG ASP A 25 6.562 31.511 8.661 1.00 0.00 C ATOM 386 OD1 ASP A 25 7.414 31.543 7.748 1.00 0.00 O ATOM 387 OD2 ASP A 25 6.306 32.490 9.394 1.00 0.00 O ATOM 0 H ASP A 25 5.977 29.049 6.729 1.00 0.00 H new ATOM 0 HA ASP A 25 7.710 29.241 8.941 1.00 0.00 H new ATOM 0 HB2 ASP A 25 4.957 30.172 8.201 1.00 0.00 H new ATOM 0 HB3 ASP A 25 5.385 30.222 9.900 1.00 0.00 H new ATOM 392 N CYS A 26 5.084 27.271 9.349 1.00 0.00 N ATOM 393 CA CYS A 26 4.542 26.199 10.175 1.00 0.00 C ATOM 394 C CYS A 26 5.559 25.075 10.344 1.00 0.00 C ATOM 395 O CYS A 26 5.703 24.513 11.429 1.00 0.00 O ATOM 396 CB CYS A 26 3.256 25.649 9.554 1.00 0.00 C ATOM 397 SG CYS A 26 2.216 24.704 10.713 1.00 0.00 S ATOM 0 H CYS A 26 4.515 27.504 8.535 1.00 0.00 H new ATOM 0 HA CYS A 26 4.316 26.611 11.158 1.00 0.00 H new ATOM 0 HB2 CYS A 26 2.674 26.480 9.155 1.00 0.00 H new ATOM 0 HB3 CYS A 26 3.517 25.008 8.712 1.00 0.00 H new ATOM 402 N ASN A 27 6.263 24.754 9.264 1.00 0.00 N ATOM 403 CA ASN A 27 7.268 23.697 9.292 1.00 0.00 C ATOM 404 C ASN A 27 8.354 24.006 10.317 1.00 0.00 C ATOM 405 O ASN A 27 8.717 23.155 11.129 1.00 0.00 O ATOM 406 CB ASN A 27 7.893 23.521 7.907 1.00 0.00 C ATOM 407 CG ASN A 27 8.600 22.188 7.756 1.00 0.00 C ATOM 408 OD1 ASN A 27 7.970 21.167 7.480 1.00 0.00 O ATOM 409 ND2 ASN A 27 9.915 22.192 7.937 1.00 0.00 N ATOM 0 H ASN A 27 6.156 25.210 8.358 1.00 0.00 H new ATOM 0 HA ASN A 27 6.775 22.769 9.581 1.00 0.00 H new ATOM 0 HB2 ASN A 27 7.116 23.605 7.147 1.00 0.00 H new ATOM 0 HB3 ASN A 27 8.603 24.328 7.727 1.00 0.00 H new ATOM 0 HD21 ASN A 27 10.445 21.325 7.848 1.00 0.00 H new ATOM 0 HD22 ASN A 27 10.396 23.062 8.165 1.00 0.00 H new ATOM 416 N ALA A 28 8.869 25.231 10.274 1.00 0.00 N ATOM 417 CA ALA A 28 9.912 25.654 11.200 1.00 0.00 C ATOM 418 C ALA A 28 9.396 25.676 12.635 1.00 0.00 C ATOM 419 O ALA A 28 10.142 25.413 13.577 1.00 0.00 O ATOM 420 CB ALA A 28 10.443 27.024 10.807 1.00 0.00 C ATOM 0 H ALA A 28 8.581 25.947 9.608 1.00 0.00 H new ATOM 0 HA ALA A 28 10.727 24.932 11.145 1.00 0.00 H new ATOM 0 HB1 ALA A 28 11.221 27.327 11.507 1.00 0.00 H new ATOM 0 HB2 ALA A 28 10.858 26.978 9.800 1.00 0.00 H new ATOM 0 HB3 ALA A 28 9.630 27.750 10.831 1.00 0.00 H new ATOM 426 N ALA A 29 8.115 25.993 12.793 1.00 0.00 N ATOM 427 CA ALA A 29 7.499 26.048 14.113 1.00 0.00 C ATOM 428 C ALA A 29 7.565 24.692 14.807 1.00 0.00 C ATOM 429 O ALA A 29 7.888 24.604 15.993 1.00 0.00 O ATOM 430 CB ALA A 29 6.056 26.517 14.003 1.00 0.00 C ATOM 0 H ALA A 29 7.484 26.216 12.023 1.00 0.00 H new ATOM 0 HA ALA A 29 8.057 26.763 14.717 1.00 0.00 H new ATOM 0 HB1 ALA A 29 5.608 26.553 14.996 1.00 0.00 H new ATOM 0 HB2 ALA A 29 6.030 27.511 13.557 1.00 0.00 H new ATOM 0 HB3 ALA A 29 5.495 25.823 13.377 1.00 0.00 H new ATOM 436 N CYS A 30 7.257 23.636 14.062 1.00 0.00 N ATOM 437 CA CYS A 30 7.280 22.283 14.606 1.00 0.00 C ATOM 438 C CYS A 30 8.711 21.838 14.897 1.00 0.00 C ATOM 439 O CYS A 30 9.037 21.455 16.020 1.00 0.00 O ATOM 440 CB CYS A 30 6.620 21.308 13.630 1.00 0.00 C ATOM 441 SG CYS A 30 5.064 21.919 12.906 1.00 0.00 S ATOM 0 H CYS A 30 6.988 23.691 13.080 1.00 0.00 H new ATOM 0 HA CYS A 30 6.721 22.285 15.542 1.00 0.00 H new ATOM 0 HB2 CYS A 30 7.321 21.087 12.825 1.00 0.00 H new ATOM 0 HB3 CYS A 30 6.423 20.369 14.148 1.00 0.00 H new ATOM 446 N VAL A 31 9.560 21.891 13.876 1.00 0.00 N ATOM 447 CA VAL A 31 10.956 21.496 14.022 1.00 0.00 C ATOM 448 C VAL A 31 11.644 22.300 15.119 1.00 0.00 C ATOM 449 O VAL A 31 12.681 21.895 15.644 1.00 0.00 O ATOM 450 CB VAL A 31 11.732 21.678 12.703 1.00 0.00 C ATOM 451 CG1 VAL A 31 11.487 20.501 11.772 1.00 0.00 C ATOM 452 CG2 VAL A 31 11.343 22.988 12.034 1.00 0.00 C ATOM 0 H VAL A 31 9.306 22.204 12.939 1.00 0.00 H new ATOM 0 HA VAL A 31 10.959 20.441 14.294 1.00 0.00 H new ATOM 0 HB VAL A 31 12.797 21.714 12.930 1.00 0.00 H new ATOM 0 HG11 VAL A 31 12.043 20.648 10.846 1.00 0.00 H new ATOM 0 HG12 VAL A 31 11.819 19.581 12.253 1.00 0.00 H new ATOM 0 HG13 VAL A 31 10.423 20.429 11.548 1.00 0.00 H new ATOM 0 HG21 VAL A 31 11.900 23.101 11.104 1.00 0.00 H new ATOM 0 HG22 VAL A 31 10.274 22.983 11.819 1.00 0.00 H new ATOM 0 HG23 VAL A 31 11.575 23.819 12.699 1.00 0.00 H new ATOM 462 N LYS A 32 11.060 23.443 15.461 1.00 0.00 N ATOM 463 CA LYS A 32 11.614 24.306 16.498 1.00 0.00 C ATOM 464 C LYS A 32 10.826 24.171 17.797 1.00 0.00 C ATOM 465 O LYS A 32 11.262 24.638 18.849 1.00 0.00 O ATOM 466 CB LYS A 32 11.607 25.764 16.034 1.00 0.00 C ATOM 467 CG LYS A 32 12.583 26.648 16.792 1.00 0.00 C ATOM 468 CD LYS A 32 13.937 26.700 16.104 1.00 0.00 C ATOM 469 CE LYS A 32 14.901 25.683 16.695 1.00 0.00 C ATOM 470 NZ LYS A 32 16.252 25.773 16.073 1.00 0.00 N ATOM 0 H LYS A 32 10.202 23.794 15.035 1.00 0.00 H new ATOM 0 HA LYS A 32 12.642 23.995 16.684 1.00 0.00 H new ATOM 0 HB2 LYS A 32 11.847 25.800 14.971 1.00 0.00 H new ATOM 0 HB3 LYS A 32 10.601 26.168 16.147 1.00 0.00 H new ATOM 0 HG2 LYS A 32 12.176 27.656 16.873 1.00 0.00 H new ATOM 0 HG3 LYS A 32 12.704 26.271 17.808 1.00 0.00 H new ATOM 0 HD2 LYS A 32 13.812 26.508 15.038 1.00 0.00 H new ATOM 0 HD3 LYS A 32 14.358 27.701 16.201 1.00 0.00 H new ATOM 0 HE2 LYS A 32 14.985 25.844 17.770 1.00 0.00 H new ATOM 0 HE3 LYS A 32 14.502 24.679 16.553 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 16.880 25.064 16.503 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 16.176 25.595 15.051 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 16.644 26.723 16.230 1.00 0.00 H new ATOM 484 N GLU A 33 9.664 23.529 17.715 1.00 0.00 N ATOM 485 CA GLU A 33 8.817 23.333 18.886 1.00 0.00 C ATOM 486 C GLU A 33 9.581 22.620 19.997 1.00 0.00 C ATOM 487 O GLU A 33 9.507 23.007 21.163 1.00 0.00 O ATOM 488 CB GLU A 33 7.570 22.529 18.511 1.00 0.00 C ATOM 489 CG GLU A 33 6.382 23.393 18.125 1.00 0.00 C ATOM 490 CD GLU A 33 5.307 23.418 19.194 1.00 0.00 C ATOM 491 OE1 GLU A 33 4.963 22.337 19.717 1.00 0.00 O ATOM 492 OE2 GLU A 33 4.809 24.520 19.509 1.00 0.00 O ATOM 0 H GLU A 33 9.289 23.137 16.852 1.00 0.00 H new ATOM 0 HA GLU A 33 8.512 24.314 19.251 1.00 0.00 H new ATOM 0 HB2 GLU A 33 7.812 21.866 17.680 1.00 0.00 H new ATOM 0 HB3 GLU A 33 7.290 21.896 19.353 1.00 0.00 H new ATOM 0 HG2 GLU A 33 6.724 24.410 17.935 1.00 0.00 H new ATOM 0 HG3 GLU A 33 5.955 23.021 17.194 1.00 0.00 H new ATOM 499 N SER A 34 10.314 21.575 19.627 1.00 0.00 N ATOM 500 CA SER A 34 11.089 20.804 20.592 1.00 0.00 C ATOM 501 C SER A 34 12.031 19.836 19.883 1.00 0.00 C ATOM 502 O SER A 34 12.279 18.731 20.364 1.00 0.00 O ATOM 503 CB SER A 34 10.155 20.032 21.527 1.00 0.00 C ATOM 504 OG SER A 34 10.625 20.072 22.863 1.00 0.00 O ATOM 0 H SER A 34 10.388 21.243 18.665 1.00 0.00 H new ATOM 0 HA SER A 34 11.687 21.500 21.180 1.00 0.00 H new ATOM 0 HB2 SER A 34 9.153 20.458 21.478 1.00 0.00 H new ATOM 0 HB3 SER A 34 10.078 18.996 21.196 1.00 0.00 H new ATOM 0 HG SER A 34 10.011 19.573 23.441 1.00 0.00 H new ATOM 510 N GLU A 35 12.553 20.260 18.736 1.00 0.00 N ATOM 511 CA GLU A 35 13.467 19.431 17.960 1.00 0.00 C ATOM 512 C GLU A 35 12.982 17.985 17.912 1.00 0.00 C ATOM 513 O GLU A 35 13.781 17.049 17.936 1.00 0.00 O ATOM 514 CB GLU A 35 14.875 19.487 18.558 1.00 0.00 C ATOM 515 CG GLU A 35 14.980 18.840 19.929 1.00 0.00 C ATOM 516 CD GLU A 35 16.401 18.442 20.278 1.00 0.00 C ATOM 517 OE1 GLU A 35 16.841 17.361 19.833 1.00 0.00 O ATOM 518 OE2 GLU A 35 17.073 19.211 20.996 1.00 0.00 O ATOM 0 H GLU A 35 12.358 21.173 18.324 1.00 0.00 H new ATOM 0 HA GLU A 35 13.496 19.822 16.943 1.00 0.00 H new ATOM 0 HB2 GLU A 35 15.569 18.993 17.878 1.00 0.00 H new ATOM 0 HB3 GLU A 35 15.188 20.528 18.632 1.00 0.00 H new ATOM 0 HG2 GLU A 35 14.605 19.532 20.683 1.00 0.00 H new ATOM 0 HG3 GLU A 35 14.341 17.957 19.960 1.00 0.00 H new ATOM 525 N SER A 36 11.666 17.811 17.843 1.00 0.00 N ATOM 526 CA SER A 36 11.072 16.480 17.795 1.00 0.00 C ATOM 527 C SER A 36 10.344 16.256 16.472 1.00 0.00 C ATOM 528 O SER A 36 10.401 15.170 15.895 1.00 0.00 O ATOM 529 CB SER A 36 10.102 16.288 18.962 1.00 0.00 C ATOM 530 OG SER A 36 10.655 15.437 19.951 1.00 0.00 O ATOM 0 H SER A 36 10.991 18.575 17.819 1.00 0.00 H new ATOM 0 HA SER A 36 11.876 15.748 17.876 1.00 0.00 H new ATOM 0 HB2 SER A 36 9.863 17.256 19.403 1.00 0.00 H new ATOM 0 HB3 SER A 36 9.167 15.865 18.596 1.00 0.00 H new ATOM 0 HG SER A 36 10.016 15.332 20.687 1.00 0.00 H new ATOM 536 N TYR A 37 9.661 17.292 15.999 1.00 0.00 N ATOM 537 CA TYR A 37 8.920 17.210 14.746 1.00 0.00 C ATOM 538 C TYR A 37 9.853 17.366 13.549 1.00 0.00 C ATOM 539 O TYR A 37 10.569 18.360 13.429 1.00 0.00 O ATOM 540 CB TYR A 37 7.832 18.285 14.701 1.00 0.00 C ATOM 541 CG TYR A 37 6.799 18.147 15.797 1.00 0.00 C ATOM 542 CD1 TYR A 37 5.772 17.217 15.698 1.00 0.00 C ATOM 543 CD2 TYR A 37 6.852 18.946 16.933 1.00 0.00 C ATOM 544 CE1 TYR A 37 4.826 17.088 16.697 1.00 0.00 C ATOM 545 CE2 TYR A 37 5.911 18.823 17.937 1.00 0.00 C ATOM 546 CZ TYR A 37 4.900 17.894 17.814 1.00 0.00 C ATOM 547 OH TYR A 37 3.961 17.767 18.812 1.00 0.00 O ATOM 0 H TYR A 37 9.605 18.198 16.464 1.00 0.00 H new ATOM 0 HA TYR A 37 8.453 16.226 14.694 1.00 0.00 H new ATOM 0 HB2 TYR A 37 8.300 19.267 14.775 1.00 0.00 H new ATOM 0 HB3 TYR A 37 7.331 18.243 13.734 1.00 0.00 H new ATOM 0 HD1 TYR A 37 5.712 16.584 14.825 1.00 0.00 H new ATOM 0 HD2 TYR A 37 7.642 19.675 17.033 1.00 0.00 H new ATOM 0 HE1 TYR A 37 4.033 16.360 16.604 1.00 0.00 H new ATOM 0 HE2 TYR A 37 5.967 19.451 18.814 1.00 0.00 H new ATOM 0 HH TYR A 37 4.156 18.407 19.528 1.00 0.00 H new ATOM 557 N THR A 38 9.839 16.375 12.663 1.00 0.00 N ATOM 558 CA THR A 38 10.683 16.399 11.475 1.00 0.00 C ATOM 559 C THR A 38 9.931 16.968 10.278 1.00 0.00 C ATOM 560 O THR A 38 10.213 16.619 9.132 1.00 0.00 O ATOM 561 CB THR A 38 11.197 14.991 11.123 1.00 0.00 C ATOM 562 OG1 THR A 38 12.276 15.083 10.185 1.00 0.00 O ATOM 563 CG2 THR A 38 10.082 14.138 10.537 1.00 0.00 C ATOM 0 H THR A 38 9.252 15.545 12.746 1.00 0.00 H new ATOM 0 HA THR A 38 11.534 17.041 11.704 1.00 0.00 H new ATOM 0 HB THR A 38 11.551 14.519 12.039 1.00 0.00 H new ATOM 0 HG1 THR A 38 12.008 15.651 9.433 1.00 0.00 H new ATOM 0 HG21 THR A 38 10.469 13.148 10.296 1.00 0.00 H new ATOM 0 HG22 THR A 38 9.275 14.045 11.264 1.00 0.00 H new ATOM 0 HG23 THR A 38 9.702 14.609 9.631 1.00 0.00 H new ATOM 571 N GLY A 39 8.971 17.847 10.550 1.00 0.00 N ATOM 572 CA GLY A 39 8.193 18.451 9.484 1.00 0.00 C ATOM 573 C GLY A 39 6.932 19.119 9.994 1.00 0.00 C ATOM 574 O GLY A 39 6.608 19.030 11.177 1.00 0.00 O ATOM 0 H GLY A 39 8.718 18.152 11.490 1.00 0.00 H new ATOM 0 HA2 GLY A 39 8.806 19.187 8.964 1.00 0.00 H new ATOM 0 HA3 GLY A 39 7.926 17.686 8.755 1.00 0.00 H new ATOM 578 N GLY A 40 6.218 19.793 9.097 1.00 0.00 N ATOM 579 CA GLY A 40 4.994 20.472 9.482 1.00 0.00 C ATOM 580 C GLY A 40 4.317 21.156 8.311 1.00 0.00 C ATOM 581 O GLY A 40 4.985 21.691 7.425 1.00 0.00 O ATOM 0 H GLY A 40 6.465 19.881 8.111 1.00 0.00 H new ATOM 0 HA2 GLY A 40 4.306 19.751 9.925 1.00 0.00 H new ATOM 0 HA3 GLY A 40 5.219 21.212 10.250 1.00 0.00 H new ATOM 585 N PHE A 41 2.989 21.139 8.305 1.00 0.00 N ATOM 586 CA PHE A 41 2.221 21.760 7.232 1.00 0.00 C ATOM 587 C PHE A 41 1.003 22.492 7.788 1.00 0.00 C ATOM 588 O PHE A 41 0.439 22.096 8.808 1.00 0.00 O ATOM 589 CB PHE A 41 1.777 20.705 6.217 1.00 0.00 C ATOM 590 CG PHE A 41 2.694 20.588 5.033 1.00 0.00 C ATOM 591 CD1 PHE A 41 3.994 20.134 5.189 1.00 0.00 C ATOM 592 CD2 PHE A 41 2.257 20.932 3.764 1.00 0.00 C ATOM 593 CE1 PHE A 41 4.840 20.026 4.102 1.00 0.00 C ATOM 594 CE2 PHE A 41 3.098 20.826 2.673 1.00 0.00 C ATOM 595 CZ PHE A 41 4.391 20.371 2.842 1.00 0.00 C ATOM 0 H PHE A 41 2.422 20.702 9.031 1.00 0.00 H new ATOM 0 HA PHE A 41 2.863 22.486 6.733 1.00 0.00 H new ATOM 0 HB2 PHE A 41 1.714 19.737 6.715 1.00 0.00 H new ATOM 0 HB3 PHE A 41 0.774 20.949 5.867 1.00 0.00 H new ATOM 0 HD1 PHE A 41 4.350 19.861 6.172 1.00 0.00 H new ATOM 0 HD2 PHE A 41 1.247 21.287 3.626 1.00 0.00 H new ATOM 0 HE1 PHE A 41 5.851 19.672 4.237 1.00 0.00 H new ATOM 0 HE2 PHE A 41 2.745 21.099 1.689 1.00 0.00 H new ATOM 0 HZ PHE A 41 5.050 20.285 1.991 1.00 0.00 H new ATOM 605 N CYS A 42 0.603 23.563 7.110 1.00 0.00 N ATOM 606 CA CYS A 42 -0.546 24.352 7.535 1.00 0.00 C ATOM 607 C CYS A 42 -1.717 24.168 6.574 1.00 0.00 C ATOM 608 O CYS A 42 -1.525 23.984 5.373 1.00 0.00 O ATOM 609 CB CYS A 42 -0.171 25.833 7.622 1.00 0.00 C ATOM 610 SG CYS A 42 -0.907 26.704 9.042 1.00 0.00 S ATOM 0 H CYS A 42 1.058 23.904 6.263 1.00 0.00 H new ATOM 0 HA CYS A 42 -0.850 24.003 8.522 1.00 0.00 H new ATOM 0 HB2 CYS A 42 0.914 25.919 7.679 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -0.482 26.330 6.703 1.00 0.00 H new ATOM 0 HG CYS A 42 -0.107 26.623 10.063 1.00 0.00 H new ATOM 615 N ASN A 43 -2.931 24.221 7.112 1.00 0.00 N ATOM 616 CA ASN A 43 -4.134 24.060 6.303 1.00 0.00 C ATOM 617 C ASN A 43 -5.253 24.969 6.804 1.00 0.00 C ATOM 618 O ASN A 43 -5.476 25.089 8.008 1.00 0.00 O ATOM 619 CB ASN A 43 -4.597 22.602 6.324 1.00 0.00 C ATOM 620 CG ASN A 43 -5.108 22.137 4.974 1.00 0.00 C ATOM 621 OD1 ASN A 43 -5.332 22.944 4.072 1.00 0.00 O ATOM 622 ND2 ASN A 43 -5.294 20.831 4.830 1.00 0.00 N ATOM 0 H ASN A 43 -3.108 24.374 8.105 1.00 0.00 H new ATOM 0 HA ASN A 43 -3.893 24.342 5.278 1.00 0.00 H new ATOM 0 HB2 ASN A 43 -3.769 21.965 6.635 1.00 0.00 H new ATOM 0 HB3 ASN A 43 -5.385 22.485 7.068 1.00 0.00 H new ATOM 0 HD21 ASN A 43 -5.636 20.459 3.944 1.00 0.00 H new ATOM 0 HD22 ASN A 43 -5.095 20.199 5.605 1.00 0.00 H new ATOM 629 N GLY A 44 -5.954 25.606 5.871 1.00 0.00 N ATOM 630 CA GLY A 44 -7.041 26.494 6.237 1.00 0.00 C ATOM 631 C GLY A 44 -8.385 25.794 6.244 1.00 0.00 C ATOM 632 O GLY A 44 -8.900 25.413 5.193 1.00 0.00 O ATOM 0 H GLY A 44 -5.788 25.523 4.868 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -6.847 26.912 7.225 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -7.074 27.330 5.538 1.00 0.00 H new ATOM 636 N ARG A 45 -8.954 25.622 7.433 1.00 0.00 N ATOM 637 CA ARG A 45 -10.246 24.960 7.572 1.00 0.00 C ATOM 638 C ARG A 45 -11.087 25.631 8.654 1.00 0.00 C ATOM 639 O ARG A 45 -10.584 26.382 9.490 1.00 0.00 O ATOM 640 CB ARG A 45 -10.050 23.480 7.909 1.00 0.00 C ATOM 641 CG ARG A 45 -10.013 22.577 6.687 1.00 0.00 C ATOM 642 CD ARG A 45 -9.920 21.111 7.080 1.00 0.00 C ATOM 643 NE ARG A 45 -9.508 20.269 5.960 1.00 0.00 N ATOM 644 CZ ARG A 45 -10.339 19.847 5.014 1.00 0.00 C ATOM 645 NH1 ARG A 45 -11.620 20.186 5.052 1.00 0.00 N ATOM 646 NH2 ARG A 45 -9.888 19.083 4.026 1.00 0.00 N ATOM 0 H ARG A 45 -8.541 25.931 8.313 1.00 0.00 H new ATOM 0 HA ARG A 45 -10.773 25.044 6.622 1.00 0.00 H new ATOM 0 HB2 ARG A 45 -9.120 23.363 8.465 1.00 0.00 H new ATOM 0 HB3 ARG A 45 -10.857 23.156 8.566 1.00 0.00 H new ATOM 0 HG2 ARG A 45 -10.909 22.738 6.087 1.00 0.00 H new ATOM 0 HG3 ARG A 45 -9.160 22.842 6.063 1.00 0.00 H new ATOM 0 HD2 ARG A 45 -9.208 21.000 7.898 1.00 0.00 H new ATOM 0 HD3 ARG A 45 -10.888 20.773 7.451 1.00 0.00 H new ATOM 0 HE ARG A 45 -8.529 19.990 5.901 1.00 0.00 H new ATOM 0 HH11 ARG A 45 -11.970 20.773 5.809 1.00 0.00 H new ATOM 0 HH12 ARG A 45 -12.256 19.860 4.324 1.00 0.00 H new ATOM 0 HH21 ARG A 45 -8.903 18.820 3.994 1.00 0.00 H new ATOM 0 HH22 ARG A 45 -10.527 18.759 3.300 1.00 0.00 H new ATOM 660 N PRO A 46 -12.400 25.357 8.638 1.00 0.00 N ATOM 661 CA PRO A 46 -13.339 25.924 9.610 1.00 0.00 C ATOM 662 C PRO A 46 -13.137 25.357 11.011 1.00 0.00 C ATOM 663 O PRO A 46 -12.798 24.186 11.190 1.00 0.00 O ATOM 664 CB PRO A 46 -14.708 25.517 9.061 1.00 0.00 C ATOM 665 CG PRO A 46 -14.443 24.293 8.254 1.00 0.00 C ATOM 666 CD PRO A 46 -13.069 24.470 7.671 1.00 0.00 C ATOM 0 HA PRO A 46 -13.211 27.001 9.718 1.00 0.00 H new ATOM 0 HB2 PRO A 46 -15.414 25.315 9.867 1.00 0.00 H new ATOM 0 HB3 PRO A 46 -15.141 26.309 8.449 1.00 0.00 H new ATOM 0 HG2 PRO A 46 -14.491 23.398 8.875 1.00 0.00 H new ATOM 0 HG3 PRO A 46 -15.188 24.175 7.467 1.00 0.00 H new ATOM 0 HD2 PRO A 46 -12.548 23.517 7.573 1.00 0.00 H new ATOM 0 HD3 PRO A 46 -13.108 24.916 6.677 1.00 0.00 H new ATOM 674 N PRO A 47 -13.349 26.203 12.030 1.00 0.00 N ATOM 675 CA PRO A 47 -13.751 27.598 11.829 1.00 0.00 C ATOM 676 C PRO A 47 -12.633 28.444 11.231 1.00 0.00 C ATOM 677 O PRO A 47 -12.839 29.163 10.253 1.00 0.00 O ATOM 678 CB PRO A 47 -14.086 28.078 13.244 1.00 0.00 C ATOM 679 CG PRO A 47 -13.284 27.200 14.141 1.00 0.00 C ATOM 680 CD PRO A 47 -13.212 25.863 13.456 1.00 0.00 C ATOM 0 HA PRO A 47 -14.580 27.686 11.126 1.00 0.00 H new ATOM 0 HB2 PRO A 47 -13.823 29.127 13.379 1.00 0.00 H new ATOM 0 HB3 PRO A 47 -15.152 27.987 13.451 1.00 0.00 H new ATOM 0 HG2 PRO A 47 -12.287 27.611 14.300 1.00 0.00 H new ATOM 0 HG3 PRO A 47 -13.752 27.112 15.121 1.00 0.00 H new ATOM 0 HD2 PRO A 47 -12.268 25.357 13.660 1.00 0.00 H new ATOM 0 HD3 PRO A 47 -14.008 25.197 13.789 1.00 0.00 H new ATOM 688 N PHE A 48 -11.447 28.353 11.824 1.00 0.00 N ATOM 689 CA PHE A 48 -10.295 29.111 11.349 1.00 0.00 C ATOM 690 C PHE A 48 -9.146 28.178 10.978 1.00 0.00 C ATOM 691 O PHE A 48 -9.104 27.024 11.405 1.00 0.00 O ATOM 692 CB PHE A 48 -9.835 30.104 12.419 1.00 0.00 C ATOM 693 CG PHE A 48 -10.259 31.519 12.144 1.00 0.00 C ATOM 694 CD1 PHE A 48 -11.544 31.799 11.710 1.00 0.00 C ATOM 695 CD2 PHE A 48 -9.372 32.568 12.321 1.00 0.00 C ATOM 696 CE1 PHE A 48 -11.936 33.100 11.456 1.00 0.00 C ATOM 697 CE2 PHE A 48 -9.758 33.871 12.069 1.00 0.00 C ATOM 698 CZ PHE A 48 -11.043 34.137 11.637 1.00 0.00 C ATOM 0 H PHE A 48 -11.259 27.762 12.634 1.00 0.00 H new ATOM 0 HA PHE A 48 -10.596 29.661 10.457 1.00 0.00 H new ATOM 0 HB2 PHE A 48 -10.233 29.795 13.386 1.00 0.00 H new ATOM 0 HB3 PHE A 48 -8.748 30.067 12.495 1.00 0.00 H new ATOM 0 HD1 PHE A 48 -12.248 30.992 11.568 1.00 0.00 H new ATOM 0 HD2 PHE A 48 -8.367 32.365 12.660 1.00 0.00 H new ATOM 0 HE1 PHE A 48 -12.940 33.305 11.116 1.00 0.00 H new ATOM 0 HE2 PHE A 48 -9.056 34.680 12.210 1.00 0.00 H new ATOM 0 HZ PHE A 48 -11.348 35.154 11.441 1.00 0.00 H new ATOM 708 N LYS A 49 -8.213 28.686 10.179 1.00 0.00 N ATOM 709 CA LYS A 49 -7.062 27.901 9.750 1.00 0.00 C ATOM 710 C LYS A 49 -6.286 27.371 10.951 1.00 0.00 C ATOM 711 O LYS A 49 -6.263 27.996 12.011 1.00 0.00 O ATOM 712 CB LYS A 49 -6.142 28.748 8.868 1.00 0.00 C ATOM 713 CG LYS A 49 -4.750 28.162 8.703 1.00 0.00 C ATOM 714 CD LYS A 49 -4.099 28.626 7.411 1.00 0.00 C ATOM 715 CE LYS A 49 -3.275 27.519 6.773 1.00 0.00 C ATOM 716 NZ LYS A 49 -3.632 27.315 5.342 1.00 0.00 N ATOM 0 H LYS A 49 -8.232 29.639 9.815 1.00 0.00 H new ATOM 0 HA LYS A 49 -7.428 27.052 9.173 1.00 0.00 H new ATOM 0 HB2 LYS A 49 -6.598 28.861 7.885 1.00 0.00 H new ATOM 0 HB3 LYS A 49 -6.058 29.746 9.298 1.00 0.00 H new ATOM 0 HG2 LYS A 49 -4.129 28.454 9.550 1.00 0.00 H new ATOM 0 HG3 LYS A 49 -4.809 27.074 8.711 1.00 0.00 H new ATOM 0 HD2 LYS A 49 -4.868 28.957 6.713 1.00 0.00 H new ATOM 0 HD3 LYS A 49 -3.461 29.486 7.613 1.00 0.00 H new ATOM 0 HE2 LYS A 49 -2.216 27.764 6.851 1.00 0.00 H new ATOM 0 HE3 LYS A 49 -3.429 26.590 7.322 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 -3.493 26.316 5.089 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 -4.628 27.575 5.192 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 -3.025 27.911 4.744 1.00 0.00 H new ATOM 730 N GLN A 50 -5.652 26.216 10.777 1.00 0.00 N ATOM 731 CA GLN A 50 -4.875 25.603 11.848 1.00 0.00 C ATOM 732 C GLN A 50 -3.525 25.117 11.331 1.00 0.00 C ATOM 733 O GLN A 50 -3.350 24.897 10.132 1.00 0.00 O ATOM 734 CB GLN A 50 -5.648 24.436 12.465 1.00 0.00 C ATOM 735 CG GLN A 50 -5.882 23.284 11.501 1.00 0.00 C ATOM 736 CD GLN A 50 -5.749 21.929 12.169 1.00 0.00 C ATOM 737 OE1 GLN A 50 -6.741 21.328 12.582 1.00 0.00 O ATOM 738 NE2 GLN A 50 -4.519 21.440 12.277 1.00 0.00 N ATOM 0 H GLN A 50 -5.661 25.686 9.905 1.00 0.00 H new ATOM 0 HA GLN A 50 -4.700 26.359 12.614 1.00 0.00 H new ATOM 0 HB2 GLN A 50 -5.101 24.067 13.333 1.00 0.00 H new ATOM 0 HB3 GLN A 50 -6.611 24.799 12.825 1.00 0.00 H new ATOM 0 HG2 GLN A 50 -6.878 23.375 11.067 1.00 0.00 H new ATOM 0 HG3 GLN A 50 -5.169 23.352 10.680 1.00 0.00 H new ATOM 0 HE21 GLN A 50 -3.725 21.972 11.921 1.00 0.00 H new ATOM 0 HE22 GLN A 50 -4.368 20.532 12.716 1.00 0.00 H new ATOM 747 N CYS A 51 -2.572 24.952 12.243 1.00 0.00 N ATOM 748 CA CYS A 51 -1.237 24.493 11.880 1.00 0.00 C ATOM 749 C CYS A 51 -1.041 23.030 12.266 1.00 0.00 C ATOM 750 O CYS A 51 -1.466 22.597 13.337 1.00 0.00 O ATOM 751 CB CYS A 51 -0.175 25.358 12.562 1.00 0.00 C ATOM 752 SG CYS A 51 1.020 26.113 11.412 1.00 0.00 S ATOM 0 H CYS A 51 -2.700 25.130 13.239 1.00 0.00 H new ATOM 0 HA CYS A 51 -1.131 24.583 10.799 1.00 0.00 H new ATOM 0 HB2 CYS A 51 -0.672 26.149 13.124 1.00 0.00 H new ATOM 0 HB3 CYS A 51 0.367 24.747 13.283 1.00 0.00 H new ATOM 757 N PHE A 52 -0.395 22.273 11.385 1.00 0.00 N ATOM 758 CA PHE A 52 -0.143 20.858 11.632 1.00 0.00 C ATOM 759 C PHE A 52 1.354 20.564 11.633 1.00 0.00 C ATOM 760 O PHE A 52 2.120 21.183 10.894 1.00 0.00 O ATOM 761 CB PHE A 52 -0.842 20.002 10.574 1.00 0.00 C ATOM 762 CG PHE A 52 -2.016 19.231 11.106 1.00 0.00 C ATOM 763 CD1 PHE A 52 -1.881 18.421 12.222 1.00 0.00 C ATOM 764 CD2 PHE A 52 -3.254 19.316 10.491 1.00 0.00 C ATOM 765 CE1 PHE A 52 -2.960 17.710 12.714 1.00 0.00 C ATOM 766 CE2 PHE A 52 -4.337 18.608 10.978 1.00 0.00 C ATOM 767 CZ PHE A 52 -4.189 17.804 12.092 1.00 0.00 C ATOM 0 H PHE A 52 -0.037 22.616 10.494 1.00 0.00 H new ATOM 0 HA PHE A 52 -0.544 20.609 12.614 1.00 0.00 H new ATOM 0 HB2 PHE A 52 -1.179 20.646 9.762 1.00 0.00 H new ATOM 0 HB3 PHE A 52 -0.121 19.303 10.149 1.00 0.00 H new ATOM 0 HD1 PHE A 52 -0.922 18.344 12.713 1.00 0.00 H new ATOM 0 HD2 PHE A 52 -3.375 19.943 9.620 1.00 0.00 H new ATOM 0 HE1 PHE A 52 -2.841 17.082 13.584 1.00 0.00 H new ATOM 0 HE2 PHE A 52 -5.297 18.683 10.489 1.00 0.00 H new ATOM 0 HZ PHE A 52 -5.033 17.250 12.475 1.00 0.00 H new ATOM 777 N CYS A 53 1.764 19.615 12.468 1.00 0.00 N ATOM 778 CA CYS A 53 3.169 19.238 12.568 1.00 0.00 C ATOM 779 C CYS A 53 3.353 17.748 12.295 1.00 0.00 C ATOM 780 O CYS A 53 2.506 16.930 12.656 1.00 0.00 O ATOM 781 CB CYS A 53 3.714 19.585 13.954 1.00 0.00 C ATOM 782 SG CYS A 53 3.611 21.355 14.372 1.00 0.00 S ATOM 0 H CYS A 53 1.143 19.093 13.086 1.00 0.00 H new ATOM 0 HA CYS A 53 3.724 19.798 11.816 1.00 0.00 H new ATOM 0 HB2 CYS A 53 3.165 19.013 14.702 1.00 0.00 H new ATOM 0 HB3 CYS A 53 4.755 19.269 14.013 1.00 0.00 H new ATOM 787 N THR A 54 4.466 17.402 11.655 1.00 0.00 N ATOM 788 CA THR A 54 4.761 16.012 11.333 1.00 0.00 C ATOM 789 C THR A 54 6.024 15.539 12.045 1.00 0.00 C ATOM 790 O THR A 54 6.993 16.287 12.176 1.00 0.00 O ATOM 791 CB THR A 54 4.935 15.812 9.816 1.00 0.00 C ATOM 792 OG1 THR A 54 6.116 16.485 9.365 1.00 0.00 O ATOM 793 CG2 THR A 54 3.726 16.338 9.058 1.00 0.00 C ATOM 0 H THR A 54 5.178 18.066 11.350 1.00 0.00 H new ATOM 0 HA THR A 54 3.911 15.421 11.675 1.00 0.00 H new ATOM 0 HB THR A 54 5.029 14.744 9.622 1.00 0.00 H new ATOM 0 HG1 THR A 54 6.220 16.352 8.400 1.00 0.00 H new ATOM 0 HG21 THR A 54 3.872 16.186 7.989 1.00 0.00 H new ATOM 0 HG22 THR A 54 2.833 15.804 9.382 1.00 0.00 H new ATOM 0 HG23 THR A 54 3.605 17.402 9.260 1.00 0.00 H new ATOM 801 N LYS A 55 6.007 14.292 12.503 1.00 0.00 N ATOM 802 CA LYS A 55 7.151 13.717 13.200 1.00 0.00 C ATOM 803 C LYS A 55 7.341 12.252 12.820 1.00 0.00 C ATOM 804 O LYS A 55 6.422 11.587 12.340 1.00 0.00 O ATOM 805 CB LYS A 55 6.967 13.842 14.714 1.00 0.00 C ATOM 806 CG LYS A 55 6.167 12.705 15.326 1.00 0.00 C ATOM 807 CD LYS A 55 4.779 12.609 14.716 1.00 0.00 C ATOM 808 CE LYS A 55 3.739 12.222 15.756 1.00 0.00 C ATOM 809 NZ LYS A 55 3.904 10.813 16.208 1.00 0.00 N ATOM 0 H LYS A 55 5.213 13.660 12.404 1.00 0.00 H new ATOM 0 HA LYS A 55 8.042 14.270 12.901 1.00 0.00 H new ATOM 0 HB2 LYS A 55 7.947 13.882 15.189 1.00 0.00 H new ATOM 0 HB3 LYS A 55 6.468 14.786 14.934 1.00 0.00 H new ATOM 0 HG2 LYS A 55 6.697 11.764 15.177 1.00 0.00 H new ATOM 0 HG3 LYS A 55 6.083 12.856 16.402 1.00 0.00 H new ATOM 0 HD2 LYS A 55 4.510 13.566 14.269 1.00 0.00 H new ATOM 0 HD3 LYS A 55 4.784 11.872 13.913 1.00 0.00 H new ATOM 0 HE2 LYS A 55 3.817 12.890 16.614 1.00 0.00 H new ATOM 0 HE3 LYS A 55 2.741 12.355 15.338 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 2.993 10.317 16.138 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 4.605 10.335 15.606 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 4.230 10.801 17.196 1.00 0.00 H new ATOM 823 N PRO A 56 8.559 11.736 13.038 1.00 0.00 N ATOM 824 CA PRO A 56 8.896 10.343 12.727 1.00 0.00 C ATOM 825 C PRO A 56 8.203 9.357 13.660 1.00 0.00 C ATOM 826 O PRO A 56 8.794 8.884 14.632 1.00 0.00 O ATOM 827 CB PRO A 56 10.413 10.293 12.927 1.00 0.00 C ATOM 828 CG PRO A 56 10.705 11.388 13.893 1.00 0.00 C ATOM 829 CD PRO A 56 9.701 12.471 13.607 1.00 0.00 C ATOM 0 HA PRO A 56 8.574 10.059 11.725 1.00 0.00 H new ATOM 0 HB2 PRO A 56 10.729 9.326 13.318 1.00 0.00 H new ATOM 0 HB3 PRO A 56 10.941 10.444 11.986 1.00 0.00 H new ATOM 0 HG2 PRO A 56 10.617 11.036 14.921 1.00 0.00 H new ATOM 0 HG3 PRO A 56 11.723 11.757 13.769 1.00 0.00 H new ATOM 0 HD2 PRO A 56 9.421 13.009 14.513 1.00 0.00 H new ATOM 0 HD3 PRO A 56 10.094 13.208 12.907 1.00 0.00 H new ATOM 837 N CYS A 57 6.945 9.049 13.360 1.00 0.00 N ATOM 838 CA CYS A 57 6.171 8.118 14.172 1.00 0.00 C ATOM 839 C CYS A 57 6.932 6.811 14.377 1.00 0.00 C ATOM 840 O CYS A 57 7.970 6.580 13.756 1.00 0.00 O ATOM 841 CB CYS A 57 4.820 7.835 13.511 1.00 0.00 C ATOM 842 SG CYS A 57 3.447 7.622 14.689 1.00 0.00 S ATOM 0 H CYS A 57 6.440 9.431 12.560 1.00 0.00 H new ATOM 0 HA CYS A 57 6.004 8.577 15.146 1.00 0.00 H new ATOM 0 HB2 CYS A 57 4.580 8.655 12.834 1.00 0.00 H new ATOM 0 HB3 CYS A 57 4.906 6.934 12.903 1.00 0.00 H new