USER MOD reduce.3.24.130724 H: found=0, std=0, add=346, rem=0, adj=9 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 180:sc= 0 USER MOD Single : A 14 HIS : no HD1:sc= -3 K(o=-3,f=-3.7) 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= -0.0857 X(o=-0.086,f=0) USER MOD Single : A 24 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 27 ASN : amide:sc= -0.478 K(o=-0.48,f=-3.5) 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= 0.375 USER MOD Single : A 43 ASN : amide:sc=-0.00763 K(o=-0.0076,f=-1.4!) USER MOD Single : A 49 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 GLN : amide:sc= -3.02 K(o=-3,f=-5.4!) USER MOD Single : A 54 THR OG1 : rot 180:sc= -1.17 USER MOD Single : A 55 LYS NZ :NH3+ -123:sc= -0.694 (180deg=-2.49!) USER MOD ----------------------------------------------------------------- ATOM 88 N PRO A 7 7.462 5.277 10.034 1.00 0.00 N ATOM 89 CA PRO A 7 6.173 5.899 9.715 1.00 0.00 C ATOM 90 C PRO A 7 6.104 7.354 10.167 1.00 0.00 C ATOM 91 O PRO A 7 6.735 7.738 11.152 1.00 0.00 O ATOM 92 CB PRO A 7 5.166 5.049 10.493 1.00 0.00 C ATOM 93 CG PRO A 7 5.949 4.473 11.622 1.00 0.00 C ATOM 94 CD PRO A 7 7.342 4.263 11.095 1.00 0.00 C ATOM 0 HA PRO A 7 5.988 5.926 8.641 1.00 0.00 H new ATOM 0 HB2 PRO A 7 4.334 5.653 10.856 1.00 0.00 H new ATOM 0 HB3 PRO A 7 4.741 4.266 9.866 1.00 0.00 H new ATOM 0 HG2 PRO A 7 5.953 5.148 12.478 1.00 0.00 H new ATOM 0 HG3 PRO A 7 5.513 3.532 11.959 1.00 0.00 H new ATOM 0 HD2 PRO A 7 8.092 4.405 11.873 1.00 0.00 H new ATOM 0 HD3 PRO A 7 7.476 3.254 10.704 1.00 0.00 H new ATOM 102 N ILE A 8 5.334 8.158 9.442 1.00 0.00 N ATOM 103 CA ILE A 8 5.182 9.570 9.770 1.00 0.00 C ATOM 104 C ILE A 8 3.846 9.833 10.456 1.00 0.00 C ATOM 105 O ILE A 8 2.798 9.377 9.997 1.00 0.00 O ATOM 106 CB ILE A 8 5.284 10.454 8.514 1.00 0.00 C ATOM 107 CG1 ILE A 8 6.572 10.143 7.748 1.00 0.00 C ATOM 108 CG2 ILE A 8 5.231 11.926 8.896 1.00 0.00 C ATOM 109 CD1 ILE A 8 7.829 10.458 8.528 1.00 0.00 C ATOM 0 H ILE A 8 4.806 7.856 8.624 1.00 0.00 H new ATOM 0 HA ILE A 8 5.994 9.826 10.450 1.00 0.00 H new ATOM 0 HB ILE A 8 4.436 10.236 7.865 1.00 0.00 H new ATOM 0 HG12 ILE A 8 6.578 9.088 7.476 1.00 0.00 H new ATOM 0 HG13 ILE A 8 6.579 10.712 6.818 1.00 0.00 H new ATOM 0 HG21 ILE A 8 5.304 12.538 7.997 1.00 0.00 H new ATOM 0 HG22 ILE A 8 4.289 12.137 9.403 1.00 0.00 H new ATOM 0 HG23 ILE A 8 6.062 12.159 9.562 1.00 0.00 H new ATOM 0 HD11 ILE A 8 8.703 10.213 7.924 1.00 0.00 H new ATOM 0 HD12 ILE A 8 7.846 11.519 8.777 1.00 0.00 H new ATOM 0 HD13 ILE A 8 7.845 9.869 9.445 1.00 0.00 H new ATOM 121 N CYS A 9 3.889 10.575 11.558 1.00 0.00 N ATOM 122 CA CYS A 9 2.682 10.902 12.308 1.00 0.00 C ATOM 123 C CYS A 9 2.473 12.412 12.371 1.00 0.00 C ATOM 124 O CYS A 9 3.399 13.189 12.135 1.00 0.00 O ATOM 125 CB CYS A 9 2.765 10.328 13.724 1.00 0.00 C ATOM 126 SG CYS A 9 2.049 8.662 13.895 1.00 0.00 S ATOM 0 H CYS A 9 4.747 10.961 11.951 1.00 0.00 H new ATOM 0 HA CYS A 9 1.832 10.456 11.792 1.00 0.00 H new ATOM 0 HB2 CYS A 9 3.811 10.296 14.030 1.00 0.00 H new ATOM 0 HB3 CYS A 9 2.253 11.004 14.409 1.00 0.00 H new ATOM 131 N LYS A 10 1.251 12.822 12.692 1.00 0.00 N ATOM 132 CA LYS A 10 0.919 14.238 12.788 1.00 0.00 C ATOM 133 C LYS A 10 0.440 14.591 14.193 1.00 0.00 C ATOM 134 O LYS A 10 -0.322 13.843 14.805 1.00 0.00 O ATOM 135 CB LYS A 10 -0.160 14.601 11.764 1.00 0.00 C ATOM 136 CG LYS A 10 -1.521 14.005 12.078 1.00 0.00 C ATOM 137 CD LYS A 10 -2.254 13.592 10.813 1.00 0.00 C ATOM 138 CE LYS A 10 -3.761 13.590 11.017 1.00 0.00 C ATOM 139 NZ LYS A 10 -4.446 12.651 10.085 1.00 0.00 N ATOM 0 H LYS A 10 0.473 12.193 12.890 1.00 0.00 H new ATOM 0 HA LYS A 10 1.821 14.812 12.576 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -0.251 15.686 11.713 1.00 0.00 H new ATOM 0 HB3 LYS A 10 0.157 14.261 10.778 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -1.399 13.139 12.728 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -2.120 14.732 12.626 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -1.996 14.274 10.003 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -1.926 12.598 10.509 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -3.988 13.310 12.046 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -4.149 14.598 10.868 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -5.472 12.679 10.256 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -4.251 12.932 9.103 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -4.095 11.685 10.245 1.00 0.00 H new ATOM 153 N SER A 11 0.892 15.735 14.697 1.00 0.00 N ATOM 154 CA SER A 11 0.512 16.185 16.031 1.00 0.00 C ATOM 155 C SER A 11 0.495 17.709 16.105 1.00 0.00 C ATOM 156 O SER A 11 1.264 18.383 15.421 1.00 0.00 O ATOM 157 CB SER A 11 1.477 15.623 17.076 1.00 0.00 C ATOM 158 OG SER A 11 0.774 15.119 18.200 1.00 0.00 O ATOM 0 H SER A 11 1.521 16.367 14.202 1.00 0.00 H new ATOM 0 HA SER A 11 -0.492 15.817 16.240 1.00 0.00 H new ATOM 0 HB2 SER A 11 2.077 14.829 16.632 1.00 0.00 H new ATOM 0 HB3 SER A 11 2.168 16.404 17.395 1.00 0.00 H new ATOM 0 HG SER A 11 1.413 14.764 18.853 1.00 0.00 H new ATOM 164 N ARG A 12 -0.389 18.244 16.941 1.00 0.00 N ATOM 165 CA ARG A 12 -0.508 19.688 17.105 1.00 0.00 C ATOM 166 C ARG A 12 0.359 20.177 18.261 1.00 0.00 C ATOM 167 O ARG A 12 0.378 19.575 19.335 1.00 0.00 O ATOM 168 CB ARG A 12 -1.968 20.076 17.349 1.00 0.00 C ATOM 169 CG ARG A 12 -2.944 19.402 16.399 1.00 0.00 C ATOM 170 CD ARG A 12 -4.385 19.728 16.757 1.00 0.00 C ATOM 171 NE ARG A 12 -5.239 18.544 16.725 1.00 0.00 N ATOM 172 CZ ARG A 12 -5.234 17.608 17.668 1.00 0.00 C ATOM 173 NH1 ARG A 12 -4.424 17.719 18.711 1.00 0.00 N ATOM 174 NH2 ARG A 12 -6.040 16.559 17.568 1.00 0.00 N ATOM 0 H ARG A 12 -1.033 17.700 17.515 1.00 0.00 H new ATOM 0 HA ARG A 12 -0.161 20.163 16.187 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -2.237 19.820 18.374 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -2.069 21.157 17.253 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -2.740 19.724 15.378 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -2.796 18.323 16.429 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -4.420 20.173 17.751 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -4.772 20.473 16.061 1.00 0.00 H new ATOM 0 HE ARG A 12 -5.874 18.429 15.935 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -3.803 18.524 18.791 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -4.422 16.999 19.434 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -6.665 16.470 16.766 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -6.035 15.841 18.293 1.00 0.00 H new ATOM 188 N SER A 13 1.077 21.273 18.034 1.00 0.00 N ATOM 189 CA SER A 13 1.949 21.841 19.054 1.00 0.00 C ATOM 190 C SER A 13 1.155 22.707 20.028 1.00 0.00 C ATOM 191 O SER A 13 1.713 23.279 20.965 1.00 0.00 O ATOM 192 CB SER A 13 3.058 22.670 18.403 1.00 0.00 C ATOM 193 OG SER A 13 4.290 21.971 18.412 1.00 0.00 O ATOM 0 H SER A 13 1.071 21.785 17.152 1.00 0.00 H new ATOM 0 HA SER A 13 2.399 21.019 19.611 1.00 0.00 H new ATOM 0 HB2 SER A 13 2.781 22.911 17.377 1.00 0.00 H new ATOM 0 HB3 SER A 13 3.169 23.615 18.934 1.00 0.00 H new ATOM 0 HG SER A 13 4.982 22.522 17.989 1.00 0.00 H new ATOM 199 N HIS A 14 -0.151 22.799 19.798 1.00 0.00 N ATOM 200 CA HIS A 14 -1.023 23.594 20.654 1.00 0.00 C ATOM 201 C HIS A 14 -0.363 24.920 21.021 1.00 0.00 C ATOM 202 O HIS A 14 -0.509 25.408 22.141 1.00 0.00 O ATOM 203 CB HIS A 14 -1.373 22.818 21.924 1.00 0.00 C ATOM 204 CG HIS A 14 -0.190 22.528 22.795 1.00 0.00 C ATOM 205 ND1 HIS A 14 0.578 21.390 22.668 1.00 0.00 N ATOM 206 CD2 HIS A 14 0.358 23.238 23.809 1.00 0.00 C ATOM 207 CE1 HIS A 14 1.545 21.411 23.567 1.00 0.00 C ATOM 208 NE2 HIS A 14 1.434 22.523 24.272 1.00 0.00 N ATOM 0 H HIS A 14 -0.628 22.333 19.026 1.00 0.00 H new ATOM 0 HA HIS A 14 -1.939 23.804 20.101 1.00 0.00 H new ATOM 0 HB2 HIS A 14 -2.105 23.387 22.497 1.00 0.00 H new ATOM 0 HB3 HIS A 14 -1.848 21.877 21.646 1.00 0.00 H new ATOM 0 HD2 HIS A 14 0.013 24.190 24.184 1.00 0.00 H new ATOM 0 HE1 HIS A 14 2.298 20.649 23.703 1.00 0.00 H new ATOM 0 HE2 HIS A 14 2.048 22.804 25.036 1.00 0.00 H new ATOM 216 N GLU A 15 0.365 25.496 20.069 1.00 0.00 N ATOM 217 CA GLU A 15 1.049 26.765 20.294 1.00 0.00 C ATOM 218 C GLU A 15 1.090 27.595 19.014 1.00 0.00 C ATOM 219 O GLU A 15 0.654 28.746 18.993 1.00 0.00 O ATOM 220 CB GLU A 15 2.471 26.520 20.802 1.00 0.00 C ATOM 221 CG GLU A 15 2.603 26.620 22.312 1.00 0.00 C ATOM 222 CD GLU A 15 3.849 27.371 22.740 1.00 0.00 C ATOM 223 OE1 GLU A 15 4.173 28.395 22.104 1.00 0.00 O ATOM 224 OE2 GLU A 15 4.501 26.933 23.711 1.00 0.00 O ATOM 0 H GLU A 15 0.496 25.105 19.136 1.00 0.00 H new ATOM 0 HA GLU A 15 0.492 27.320 21.049 1.00 0.00 H new ATOM 0 HB2 GLU A 15 2.797 25.530 20.482 1.00 0.00 H new ATOM 0 HB3 GLU A 15 3.143 27.242 20.338 1.00 0.00 H new ATOM 0 HG2 GLU A 15 1.724 27.121 22.717 1.00 0.00 H new ATOM 0 HG3 GLU A 15 2.623 25.617 22.738 1.00 0.00 H new ATOM 231 N TYR A 16 1.618 27.002 17.949 1.00 0.00 N ATOM 232 CA TYR A 16 1.720 27.687 16.665 1.00 0.00 C ATOM 233 C TYR A 16 0.514 27.375 15.784 1.00 0.00 C ATOM 234 O TYR A 16 0.648 27.160 14.580 1.00 0.00 O ATOM 235 CB TYR A 16 3.008 27.280 15.947 1.00 0.00 C ATOM 236 CG TYR A 16 3.648 28.407 15.168 1.00 0.00 C ATOM 237 CD1 TYR A 16 4.432 29.360 15.806 1.00 0.00 C ATOM 238 CD2 TYR A 16 3.469 28.518 13.795 1.00 0.00 C ATOM 239 CE1 TYR A 16 5.019 30.392 15.099 1.00 0.00 C ATOM 240 CE2 TYR A 16 4.053 29.545 13.079 1.00 0.00 C ATOM 241 CZ TYR A 16 4.827 30.480 13.736 1.00 0.00 C ATOM 242 OH TYR A 16 5.409 31.505 13.026 1.00 0.00 O ATOM 0 H TYR A 16 1.982 26.049 17.949 1.00 0.00 H new ATOM 0 HA TYR A 16 1.741 28.760 16.855 1.00 0.00 H new ATOM 0 HB2 TYR A 16 3.721 26.906 16.682 1.00 0.00 H new ATOM 0 HB3 TYR A 16 2.790 26.457 15.267 1.00 0.00 H new ATOM 0 HD1 TYR A 16 4.585 29.293 16.873 1.00 0.00 H new ATOM 0 HD2 TYR A 16 2.863 27.789 13.278 1.00 0.00 H new ATOM 0 HE1 TYR A 16 5.625 31.125 15.611 1.00 0.00 H new ATOM 0 HE2 TYR A 16 3.905 29.616 12.012 1.00 0.00 H new ATOM 0 HH TYR A 16 5.175 31.420 12.078 1.00 0.00 H new ATOM 252 N LYS A 17 -0.666 27.354 16.395 1.00 0.00 N ATOM 253 CA LYS A 17 -1.899 27.071 15.669 1.00 0.00 C ATOM 254 C LYS A 17 -2.418 28.324 14.970 1.00 0.00 C ATOM 255 O LYS A 17 -2.533 29.385 15.582 1.00 0.00 O ATOM 256 CB LYS A 17 -2.964 26.528 16.624 1.00 0.00 C ATOM 257 CG LYS A 17 -2.827 25.041 16.906 1.00 0.00 C ATOM 258 CD LYS A 17 -3.317 24.204 15.736 1.00 0.00 C ATOM 259 CE LYS A 17 -4.667 23.569 16.031 1.00 0.00 C ATOM 260 NZ LYS A 17 -5.749 24.587 16.131 1.00 0.00 N ATOM 0 H LYS A 17 -0.795 27.530 17.392 1.00 0.00 H new ATOM 0 HA LYS A 17 -1.681 26.318 14.912 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -2.908 27.074 17.565 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -3.950 26.720 16.202 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -1.783 24.804 17.113 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -3.395 24.786 17.800 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -3.395 24.830 14.847 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -2.588 23.425 15.514 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -4.912 22.855 15.245 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -4.609 23.008 16.964 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -6.653 24.114 16.333 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -5.528 25.254 16.898 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -5.822 25.105 15.232 1.00 0.00 H new ATOM 315 N ILE A 21 0.101 30.449 7.514 1.00 0.00 N ATOM 316 CA ILE A 21 -0.438 30.701 6.184 1.00 0.00 C ATOM 317 C ILE A 21 0.402 30.014 5.112 1.00 0.00 C ATOM 318 O ILE A 21 0.161 30.186 3.917 1.00 0.00 O ATOM 319 CB ILE A 21 -0.506 32.209 5.879 1.00 0.00 C ATOM 320 CG1 ILE A 21 -1.046 32.972 7.090 1.00 0.00 C ATOM 321 CG2 ILE A 21 -1.373 32.464 4.656 1.00 0.00 C ATOM 322 CD1 ILE A 21 -2.394 32.476 7.565 1.00 0.00 C ATOM 0 HA ILE A 21 -1.448 30.291 6.170 1.00 0.00 H new ATOM 0 HB ILE A 21 0.501 32.567 5.667 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -0.330 32.893 7.908 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -1.125 34.029 6.837 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -1.411 33.534 4.454 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -0.949 31.947 3.795 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -2.381 32.094 4.841 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -2.715 33.063 8.426 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -3.124 32.581 6.762 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -2.316 31.427 7.850 1.00 0.00 H new ATOM 334 N GLN A 22 1.387 29.235 5.548 1.00 0.00 N ATOM 335 CA GLN A 22 2.261 28.522 4.625 1.00 0.00 C ATOM 336 C GLN A 22 2.900 27.315 5.304 1.00 0.00 C ATOM 337 O GLN A 22 3.350 27.399 6.447 1.00 0.00 O ATOM 338 CB GLN A 22 3.349 29.458 4.093 1.00 0.00 C ATOM 339 CG GLN A 22 3.186 29.805 2.622 1.00 0.00 C ATOM 340 CD GLN A 22 3.631 31.219 2.304 1.00 0.00 C ATOM 341 OE1 GLN A 22 4.566 31.429 1.531 1.00 0.00 O ATOM 342 NE2 GLN A 22 2.961 32.198 2.899 1.00 0.00 N ATOM 0 H GLN A 22 1.599 29.082 6.534 1.00 0.00 H new ATOM 0 HA GLN A 22 1.656 28.169 3.790 1.00 0.00 H new ATOM 0 HB2 GLN A 22 3.343 30.378 4.678 1.00 0.00 H new ATOM 0 HB3 GLN A 22 4.323 28.992 4.242 1.00 0.00 H new ATOM 0 HG2 GLN A 22 3.763 29.103 2.021 1.00 0.00 H new ATOM 0 HG3 GLN A 22 2.141 29.684 2.338 1.00 0.00 H new ATOM 0 HE21 GLN A 22 2.192 31.978 3.533 1.00 0.00 H new ATOM 0 HE22 GLN A 22 3.215 33.170 2.723 1.00 0.00 H new ATOM 351 N ASP A 23 2.936 26.193 4.593 1.00 0.00 N ATOM 352 CA ASP A 23 3.520 24.968 5.127 1.00 0.00 C ATOM 353 C ASP A 23 4.988 25.178 5.485 1.00 0.00 C ATOM 354 O ASP A 23 5.480 24.634 6.473 1.00 0.00 O ATOM 355 CB ASP A 23 3.387 23.831 4.113 1.00 0.00 C ATOM 356 CG ASP A 23 2.027 23.808 3.444 1.00 0.00 C ATOM 357 OD1 ASP A 23 1.860 24.500 2.418 1.00 0.00 O ATOM 358 OD2 ASP A 23 1.129 23.100 3.946 1.00 0.00 O ATOM 0 H ASP A 23 2.568 26.107 3.646 1.00 0.00 H new ATOM 0 HA ASP A 23 2.978 24.701 6.034 1.00 0.00 H new ATOM 0 HB2 ASP A 23 4.161 23.934 3.352 1.00 0.00 H new ATOM 0 HB3 ASP A 23 3.558 22.879 4.615 1.00 0.00 H new ATOM 363 N MET A 24 5.683 25.969 4.674 1.00 0.00 N ATOM 364 CA MET A 24 7.095 26.250 4.905 1.00 0.00 C ATOM 365 C MET A 24 7.316 26.802 6.310 1.00 0.00 C ATOM 366 O MET A 24 8.169 26.315 7.052 1.00 0.00 O ATOM 367 CB MET A 24 7.616 27.244 3.866 1.00 0.00 C ATOM 368 CG MET A 24 8.702 26.672 2.968 1.00 0.00 C ATOM 369 SD MET A 24 8.950 27.645 1.471 1.00 0.00 S ATOM 370 CE MET A 24 10.733 27.814 1.469 1.00 0.00 C ATOM 0 H MET A 24 5.291 26.427 3.851 1.00 0.00 H new ATOM 0 HA MET A 24 7.646 25.315 4.810 1.00 0.00 H new ATOM 0 HB2 MET A 24 6.784 27.580 3.247 1.00 0.00 H new ATOM 0 HB3 MET A 24 8.006 28.123 4.380 1.00 0.00 H new ATOM 0 HG2 MET A 24 9.638 26.622 3.524 1.00 0.00 H new ATOM 0 HG3 MET A 24 8.440 25.650 2.693 1.00 0.00 H new ATOM 0 HE1 MET A 24 11.042 28.394 0.600 1.00 0.00 H new ATOM 0 HE2 MET A 24 11.051 28.324 2.378 1.00 0.00 H new ATOM 0 HE3 MET A 24 11.192 26.826 1.428 1.00 0.00 H new ATOM 380 N ASP A 25 6.543 27.821 6.668 1.00 0.00 N ATOM 381 CA ASP A 25 6.654 28.439 7.984 1.00 0.00 C ATOM 382 C ASP A 25 6.193 27.479 9.076 1.00 0.00 C ATOM 383 O ASP A 25 6.894 27.263 10.065 1.00 0.00 O ATOM 384 CB ASP A 25 5.829 29.726 8.038 1.00 0.00 C ATOM 385 CG ASP A 25 5.009 29.941 6.782 1.00 0.00 C ATOM 386 OD1 ASP A 25 5.612 30.157 5.710 1.00 0.00 O ATOM 387 OD2 ASP A 25 3.764 29.895 6.870 1.00 0.00 O ATOM 0 H ASP A 25 5.833 28.237 6.065 1.00 0.00 H new ATOM 0 HA ASP A 25 7.703 28.681 8.157 1.00 0.00 H new ATOM 0 HB2 ASP A 25 5.164 29.692 8.901 1.00 0.00 H new ATOM 0 HB3 ASP A 25 6.496 30.576 8.183 1.00 0.00 H new ATOM 392 N CYS A 26 5.009 26.905 8.891 1.00 0.00 N ATOM 393 CA CYS A 26 4.452 25.969 9.861 1.00 0.00 C ATOM 394 C CYS A 26 5.423 24.822 10.128 1.00 0.00 C ATOM 395 O CYS A 26 5.513 24.320 11.247 1.00 0.00 O ATOM 396 CB CYS A 26 3.117 25.416 9.358 1.00 0.00 C ATOM 397 SG CYS A 26 1.699 26.522 9.643 1.00 0.00 S ATOM 0 H CYS A 26 4.416 27.072 8.078 1.00 0.00 H new ATOM 0 HA CYS A 26 4.286 26.506 10.795 1.00 0.00 H new ATOM 0 HB2 CYS A 26 3.199 25.215 8.290 1.00 0.00 H new ATOM 0 HB3 CYS A 26 2.924 24.462 9.848 1.00 0.00 H new ATOM 402 N ASN A 27 6.147 24.413 9.091 1.00 0.00 N ATOM 403 CA ASN A 27 7.111 23.325 9.213 1.00 0.00 C ATOM 404 C ASN A 27 8.235 23.700 10.174 1.00 0.00 C ATOM 405 O ASN A 27 8.569 22.939 11.082 1.00 0.00 O ATOM 406 CB ASN A 27 7.692 22.975 7.842 1.00 0.00 C ATOM 407 CG ASN A 27 8.400 21.633 7.840 1.00 0.00 C ATOM 408 OD1 ASN A 27 7.777 20.591 7.636 1.00 0.00 O ATOM 409 ND2 ASN A 27 9.708 21.654 8.068 1.00 0.00 N ATOM 0 H ASN A 27 6.085 24.818 8.157 1.00 0.00 H new ATOM 0 HA ASN A 27 6.591 22.454 9.612 1.00 0.00 H new ATOM 0 HB2 ASN A 27 6.890 22.961 7.103 1.00 0.00 H new ATOM 0 HB3 ASN A 27 8.392 23.753 7.538 1.00 0.00 H new ATOM 0 HD21 ASN A 27 10.238 20.782 8.079 1.00 0.00 H new ATOM 0 HD22 ASN A 27 10.183 22.542 8.232 1.00 0.00 H new ATOM 416 N ALA A 28 8.814 24.878 9.967 1.00 0.00 N ATOM 417 CA ALA A 28 9.899 25.355 10.816 1.00 0.00 C ATOM 418 C ALA A 28 9.413 25.602 12.241 1.00 0.00 C ATOM 419 O ALA A 28 10.160 25.418 13.202 1.00 0.00 O ATOM 420 CB ALA A 28 10.505 26.624 10.236 1.00 0.00 C ATOM 0 H ALA A 28 8.550 25.519 9.219 1.00 0.00 H new ATOM 0 HA ALA A 28 10.667 24.582 10.850 1.00 0.00 H new ATOM 0 HB1 ALA A 28 11.314 26.969 10.880 1.00 0.00 H new ATOM 0 HB2 ALA A 28 10.897 26.418 9.240 1.00 0.00 H new ATOM 0 HB3 ALA A 28 9.739 27.396 10.171 1.00 0.00 H new ATOM 426 N ALA A 29 8.158 26.020 12.369 1.00 0.00 N ATOM 427 CA ALA A 29 7.573 26.292 13.676 1.00 0.00 C ATOM 428 C ALA A 29 7.609 25.051 14.561 1.00 0.00 C ATOM 429 O ALA A 29 7.950 25.128 15.742 1.00 0.00 O ATOM 430 CB ALA A 29 6.144 26.791 13.521 1.00 0.00 C ATOM 0 H ALA A 29 7.527 26.178 11.583 1.00 0.00 H new ATOM 0 HA ALA A 29 8.167 27.068 14.159 1.00 0.00 H new ATOM 0 HB1 ALA A 29 5.719 26.990 14.505 1.00 0.00 H new ATOM 0 HB2 ALA A 29 6.141 27.708 12.932 1.00 0.00 H new ATOM 0 HB3 ALA A 29 5.547 26.033 13.015 1.00 0.00 H new ATOM 436 N CYS A 30 7.254 23.907 13.984 1.00 0.00 N ATOM 437 CA CYS A 30 7.245 22.649 14.721 1.00 0.00 C ATOM 438 C CYS A 30 8.666 22.203 15.054 1.00 0.00 C ATOM 439 O CYS A 30 9.015 22.027 16.221 1.00 0.00 O ATOM 440 CB CYS A 30 6.534 21.564 13.909 1.00 0.00 C ATOM 441 SG CYS A 30 4.926 22.080 13.226 1.00 0.00 S ATOM 0 H CYS A 30 6.969 23.826 13.008 1.00 0.00 H new ATOM 0 HA CYS A 30 6.705 22.807 15.655 1.00 0.00 H new ATOM 0 HB2 CYS A 30 7.183 21.255 13.089 1.00 0.00 H new ATOM 0 HB3 CYS A 30 6.384 20.690 14.543 1.00 0.00 H new ATOM 446 N VAL A 31 9.481 22.022 14.020 1.00 0.00 N ATOM 447 CA VAL A 31 10.864 21.598 14.201 1.00 0.00 C ATOM 448 C VAL A 31 11.608 22.538 15.143 1.00 0.00 C ATOM 449 O VAL A 31 12.617 22.165 15.741 1.00 0.00 O ATOM 450 CB VAL A 31 11.613 21.536 12.857 1.00 0.00 C ATOM 451 CG1 VAL A 31 11.368 20.201 12.169 1.00 0.00 C ATOM 452 CG2 VAL A 31 11.194 22.692 11.961 1.00 0.00 C ATOM 0 H VAL A 31 9.207 22.163 13.048 1.00 0.00 H new ATOM 0 HA VAL A 31 10.834 20.600 14.637 1.00 0.00 H new ATOM 0 HB VAL A 31 12.682 21.625 13.052 1.00 0.00 H new ATOM 0 HG11 VAL A 31 11.905 20.176 11.221 1.00 0.00 H new ATOM 0 HG12 VAL A 31 11.722 19.392 12.808 1.00 0.00 H new ATOM 0 HG13 VAL A 31 10.301 20.077 11.984 1.00 0.00 H new ATOM 0 HG21 VAL A 31 11.733 22.633 11.015 1.00 0.00 H new ATOM 0 HG22 VAL A 31 10.122 22.636 11.772 1.00 0.00 H new ATOM 0 HG23 VAL A 31 11.427 23.636 12.453 1.00 0.00 H new ATOM 462 N LYS A 32 11.103 23.760 15.270 1.00 0.00 N ATOM 463 CA LYS A 32 11.718 24.756 16.140 1.00 0.00 C ATOM 464 C LYS A 32 11.014 24.805 17.493 1.00 0.00 C ATOM 465 O LYS A 32 11.566 25.308 18.471 1.00 0.00 O ATOM 466 CB LYS A 32 11.674 26.136 15.480 1.00 0.00 C ATOM 467 CG LYS A 32 12.585 27.156 16.143 1.00 0.00 C ATOM 468 CD LYS A 32 13.896 27.305 15.388 1.00 0.00 C ATOM 469 CE LYS A 32 13.875 28.516 14.469 1.00 0.00 C ATOM 470 NZ LYS A 32 14.811 29.579 14.930 1.00 0.00 N ATOM 0 H LYS A 32 10.269 24.085 14.781 1.00 0.00 H new ATOM 0 HA LYS A 32 12.757 24.470 16.301 1.00 0.00 H new ATOM 0 HB2 LYS A 32 11.955 26.037 14.431 1.00 0.00 H new ATOM 0 HB3 LYS A 32 10.650 26.508 15.502 1.00 0.00 H new ATOM 0 HG2 LYS A 32 12.079 28.121 16.190 1.00 0.00 H new ATOM 0 HG3 LYS A 32 12.788 26.851 17.170 1.00 0.00 H new ATOM 0 HD2 LYS A 32 14.717 27.400 16.098 1.00 0.00 H new ATOM 0 HD3 LYS A 32 14.084 26.405 14.802 1.00 0.00 H new ATOM 0 HE2 LYS A 32 14.143 28.209 13.458 1.00 0.00 H new ATOM 0 HE3 LYS A 32 12.863 28.919 14.422 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 14.767 30.387 14.277 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 14.540 29.890 15.885 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 15.780 29.203 14.951 1.00 0.00 H new ATOM 484 N GLU A 33 9.795 24.278 17.540 1.00 0.00 N ATOM 485 CA GLU A 33 9.018 24.262 18.774 1.00 0.00 C ATOM 486 C GLU A 33 9.508 23.162 19.711 1.00 0.00 C ATOM 487 O GLU A 33 9.661 23.379 20.913 1.00 0.00 O ATOM 488 CB GLU A 33 7.533 24.059 18.465 1.00 0.00 C ATOM 489 CG GLU A 33 6.736 25.353 18.429 1.00 0.00 C ATOM 490 CD GLU A 33 6.090 25.677 19.761 1.00 0.00 C ATOM 491 OE1 GLU A 33 5.445 24.780 20.343 1.00 0.00 O ATOM 492 OE2 GLU A 33 6.229 26.829 20.223 1.00 0.00 O ATOM 0 H GLU A 33 9.324 23.857 16.739 1.00 0.00 H new ATOM 0 HA GLU A 33 9.151 25.224 19.269 1.00 0.00 H new ATOM 0 HB2 GLU A 33 7.436 23.556 17.503 1.00 0.00 H new ATOM 0 HB3 GLU A 33 7.101 23.397 19.216 1.00 0.00 H new ATOM 0 HG2 GLU A 33 7.394 26.173 18.140 1.00 0.00 H new ATOM 0 HG3 GLU A 33 5.964 25.279 17.663 1.00 0.00 H new ATOM 499 N SER A 34 9.751 21.981 19.152 1.00 0.00 N ATOM 500 CA SER A 34 10.220 20.846 19.938 1.00 0.00 C ATOM 501 C SER A 34 11.465 20.227 19.310 1.00 0.00 C ATOM 502 O SER A 34 12.057 20.795 18.393 1.00 0.00 O ATOM 503 CB SER A 34 9.117 19.792 20.058 1.00 0.00 C ATOM 504 OG SER A 34 9.026 19.298 21.383 1.00 0.00 O ATOM 0 H SER A 34 9.631 21.785 18.158 1.00 0.00 H new ATOM 0 HA SER A 34 10.478 21.207 20.934 1.00 0.00 H new ATOM 0 HB2 SER A 34 8.162 20.225 19.762 1.00 0.00 H new ATOM 0 HB3 SER A 34 9.320 18.969 19.373 1.00 0.00 H new ATOM 0 HG SER A 34 8.313 18.627 21.434 1.00 0.00 H new ATOM 510 N GLU A 35 11.855 19.059 19.811 1.00 0.00 N ATOM 511 CA GLU A 35 13.029 18.363 19.299 1.00 0.00 C ATOM 512 C GLU A 35 12.664 16.964 18.812 1.00 0.00 C ATOM 513 O GLU A 35 13.536 16.121 18.600 1.00 0.00 O ATOM 514 CB GLU A 35 14.108 18.273 20.381 1.00 0.00 C ATOM 515 CG GLU A 35 14.202 19.515 21.252 1.00 0.00 C ATOM 516 CD GLU A 35 15.635 19.937 21.512 1.00 0.00 C ATOM 517 OE1 GLU A 35 16.221 19.463 22.508 1.00 0.00 O ATOM 518 OE2 GLU A 35 16.170 20.742 20.721 1.00 0.00 O ATOM 0 H GLU A 35 11.375 18.575 20.570 1.00 0.00 H new ATOM 0 HA GLU A 35 13.417 18.932 18.455 1.00 0.00 H new ATOM 0 HB2 GLU A 35 13.904 17.410 21.015 1.00 0.00 H new ATOM 0 HB3 GLU A 35 15.073 18.099 19.906 1.00 0.00 H new ATOM 0 HG2 GLU A 35 13.668 20.334 20.770 1.00 0.00 H new ATOM 0 HG3 GLU A 35 13.704 19.326 22.203 1.00 0.00 H new ATOM 525 N SER A 36 11.368 16.724 18.637 1.00 0.00 N ATOM 526 CA SER A 36 10.886 15.426 18.180 1.00 0.00 C ATOM 527 C SER A 36 10.211 15.548 16.817 1.00 0.00 C ATOM 528 O SER A 36 10.228 14.611 16.018 1.00 0.00 O ATOM 529 CB SER A 36 9.907 14.835 19.196 1.00 0.00 C ATOM 530 OG SER A 36 9.618 13.480 18.897 1.00 0.00 O ATOM 0 H SER A 36 10.633 17.411 18.805 1.00 0.00 H new ATOM 0 HA SER A 36 11.744 14.760 18.084 1.00 0.00 H new ATOM 0 HB2 SER A 36 10.330 14.907 20.198 1.00 0.00 H new ATOM 0 HB3 SER A 36 8.984 15.415 19.197 1.00 0.00 H new ATOM 0 HG SER A 36 8.991 13.125 19.562 1.00 0.00 H new ATOM 536 N TYR A 37 9.617 16.708 16.559 1.00 0.00 N ATOM 537 CA TYR A 37 8.933 16.952 15.295 1.00 0.00 C ATOM 538 C TYR A 37 9.926 17.344 14.206 1.00 0.00 C ATOM 539 O TYR A 37 10.640 18.340 14.328 1.00 0.00 O ATOM 540 CB TYR A 37 7.883 18.051 15.463 1.00 0.00 C ATOM 541 CG TYR A 37 6.854 17.748 16.529 1.00 0.00 C ATOM 542 CD1 TYR A 37 5.799 16.879 16.277 1.00 0.00 C ATOM 543 CD2 TYR A 37 6.937 18.330 17.788 1.00 0.00 C ATOM 544 CE1 TYR A 37 4.857 16.600 17.247 1.00 0.00 C ATOM 545 CE2 TYR A 37 6.000 18.055 18.765 1.00 0.00 C ATOM 546 CZ TYR A 37 4.961 17.190 18.489 1.00 0.00 C ATOM 547 OH TYR A 37 4.025 16.913 19.459 1.00 0.00 O ATOM 0 H TYR A 37 9.596 17.494 17.209 1.00 0.00 H new ATOM 0 HA TYR A 37 8.438 16.029 14.995 1.00 0.00 H new ATOM 0 HB2 TYR A 37 8.385 18.987 15.710 1.00 0.00 H new ATOM 0 HB3 TYR A 37 7.374 18.204 14.511 1.00 0.00 H new ATOM 0 HD1 TYR A 37 5.715 16.414 15.306 1.00 0.00 H new ATOM 0 HD2 TYR A 37 7.748 19.009 18.006 1.00 0.00 H new ATOM 0 HE1 TYR A 37 4.043 15.923 17.034 1.00 0.00 H new ATOM 0 HE2 TYR A 37 6.080 18.514 19.739 1.00 0.00 H new ATOM 0 HH TYR A 37 4.244 17.409 20.276 1.00 0.00 H new ATOM 557 N THR A 38 9.966 16.554 13.137 1.00 0.00 N ATOM 558 CA THR A 38 10.871 16.816 12.026 1.00 0.00 C ATOM 559 C THR A 38 10.103 17.240 10.779 1.00 0.00 C ATOM 560 O THR A 38 10.528 16.975 9.656 1.00 0.00 O ATOM 561 CB THR A 38 11.725 15.579 11.692 1.00 0.00 C ATOM 562 OG1 THR A 38 12.818 15.951 10.845 1.00 0.00 O ATOM 563 CG2 THR A 38 10.887 14.511 11.006 1.00 0.00 C ATOM 0 H THR A 38 9.381 15.727 13.018 1.00 0.00 H new ATOM 0 HA THR A 38 11.528 17.628 12.339 1.00 0.00 H new ATOM 0 HB THR A 38 12.112 15.171 12.626 1.00 0.00 H new ATOM 0 HG1 THR A 38 12.480 16.460 10.079 1.00 0.00 H new ATOM 0 HG21 THR A 38 11.512 13.647 10.780 1.00 0.00 H new ATOM 0 HG22 THR A 38 10.074 14.208 11.665 1.00 0.00 H new ATOM 0 HG23 THR A 38 10.474 14.912 10.080 1.00 0.00 H new ATOM 571 N GLY A 39 8.967 17.900 10.986 1.00 0.00 N ATOM 572 CA GLY A 39 8.157 18.351 9.869 1.00 0.00 C ATOM 573 C GLY A 39 6.866 19.006 10.316 1.00 0.00 C ATOM 574 O GLY A 39 6.616 19.150 11.512 1.00 0.00 O ATOM 0 H GLY A 39 8.593 18.130 11.907 1.00 0.00 H new ATOM 0 HA2 GLY A 39 8.731 19.058 9.270 1.00 0.00 H new ATOM 0 HA3 GLY A 39 7.926 17.502 9.226 1.00 0.00 H new ATOM 578 N GLY A 40 6.041 19.405 9.352 1.00 0.00 N ATOM 579 CA GLY A 40 4.779 20.046 9.673 1.00 0.00 C ATOM 580 C GLY A 40 4.185 20.782 8.489 1.00 0.00 C ATOM 581 O GLY A 40 4.898 21.461 7.750 1.00 0.00 O ATOM 0 H GLY A 40 6.224 19.296 8.355 1.00 0.00 H new ATOM 0 HA2 GLY A 40 4.071 19.294 10.022 1.00 0.00 H new ATOM 0 HA3 GLY A 40 4.930 20.747 10.494 1.00 0.00 H new ATOM 585 N PHE A 41 2.876 20.648 8.307 1.00 0.00 N ATOM 586 CA PHE A 41 2.186 21.304 7.202 1.00 0.00 C ATOM 587 C PHE A 41 1.130 22.276 7.721 1.00 0.00 C ATOM 588 O PHE A 41 0.542 22.063 8.782 1.00 0.00 O ATOM 589 CB PHE A 41 1.534 20.263 6.290 1.00 0.00 C ATOM 590 CG PHE A 41 2.479 19.670 5.285 1.00 0.00 C ATOM 591 CD1 PHE A 41 3.610 18.984 5.699 1.00 0.00 C ATOM 592 CD2 PHE A 41 2.237 19.797 3.927 1.00 0.00 C ATOM 593 CE1 PHE A 41 4.482 18.438 4.776 1.00 0.00 C ATOM 594 CE2 PHE A 41 3.106 19.252 3.000 1.00 0.00 C ATOM 595 CZ PHE A 41 4.229 18.571 3.425 1.00 0.00 C ATOM 0 H PHE A 41 2.271 20.091 8.910 1.00 0.00 H new ATOM 0 HA PHE A 41 2.923 21.867 6.629 1.00 0.00 H new ATOM 0 HB2 PHE A 41 1.120 19.463 6.903 1.00 0.00 H new ATOM 0 HB3 PHE A 41 0.699 20.725 5.763 1.00 0.00 H new ATOM 0 HD1 PHE A 41 3.812 18.875 6.754 1.00 0.00 H new ATOM 0 HD2 PHE A 41 1.359 20.328 3.588 1.00 0.00 H new ATOM 0 HE1 PHE A 41 5.361 17.908 5.111 1.00 0.00 H new ATOM 0 HE2 PHE A 41 2.906 19.359 1.944 1.00 0.00 H new ATOM 0 HZ PHE A 41 4.908 18.143 2.703 1.00 0.00 H new ATOM 605 N CYS A 42 0.895 23.343 6.965 1.00 0.00 N ATOM 606 CA CYS A 42 -0.088 24.349 7.347 1.00 0.00 C ATOM 607 C CYS A 42 -1.222 24.416 6.328 1.00 0.00 C ATOM 608 O CYS A 42 -0.996 24.294 5.125 1.00 0.00 O ATOM 609 CB CYS A 42 0.578 25.721 7.476 1.00 0.00 C ATOM 610 SG CYS A 42 0.812 26.275 9.195 1.00 0.00 S ATOM 0 H CYS A 42 1.372 23.533 6.084 1.00 0.00 H new ATOM 0 HA CYS A 42 -0.506 24.064 8.312 1.00 0.00 H new ATOM 0 HB2 CYS A 42 1.548 25.690 6.980 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -0.027 26.458 6.947 1.00 0.00 H new ATOM 615 N ASN A 43 -2.441 24.611 6.819 1.00 0.00 N ATOM 616 CA ASN A 43 -3.611 24.693 5.952 1.00 0.00 C ATOM 617 C ASN A 43 -4.616 25.708 6.489 1.00 0.00 C ATOM 618 O ASN A 43 -4.876 25.764 7.690 1.00 0.00 O ATOM 619 CB ASN A 43 -4.274 23.320 5.823 1.00 0.00 C ATOM 620 CG ASN A 43 -5.273 23.266 4.684 1.00 0.00 C ATOM 621 OD1 ASN A 43 -5.220 24.075 3.757 1.00 0.00 O ATOM 622 ND2 ASN A 43 -6.191 22.308 4.747 1.00 0.00 N ATOM 0 H ASN A 43 -2.645 24.715 7.813 1.00 0.00 H new ATOM 0 HA ASN A 43 -3.280 25.022 4.967 1.00 0.00 H new ATOM 0 HB2 ASN A 43 -3.506 22.562 5.666 1.00 0.00 H new ATOM 0 HB3 ASN A 43 -4.779 23.074 6.757 1.00 0.00 H new ATOM 0 HD21 ASN A 43 -6.889 22.221 4.008 1.00 0.00 H new ATOM 0 HD22 ASN A 43 -6.198 21.659 5.534 1.00 0.00 H new ATOM 629 N GLY A 44 -5.179 26.508 5.589 1.00 0.00 N ATOM 630 CA GLY A 44 -6.149 27.510 5.991 1.00 0.00 C ATOM 631 C GLY A 44 -7.578 27.024 5.847 1.00 0.00 C ATOM 632 O GLY A 44 -8.062 26.821 4.733 1.00 0.00 O ATOM 0 H GLY A 44 -4.981 26.480 4.589 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -5.967 27.792 7.028 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -6.011 28.407 5.388 1.00 0.00 H new ATOM 636 N ARG A 45 -8.253 26.834 6.976 1.00 0.00 N ATOM 637 CA ARG A 45 -9.634 26.365 6.970 1.00 0.00 C ATOM 638 C ARG A 45 -10.442 27.043 8.073 1.00 0.00 C ATOM 639 O ARG A 45 -9.896 27.584 9.034 1.00 0.00 O ATOM 640 CB ARG A 45 -9.680 24.847 7.150 1.00 0.00 C ATOM 641 CG ARG A 45 -9.605 24.076 5.842 1.00 0.00 C ATOM 642 CD ARG A 45 -9.572 22.575 6.081 1.00 0.00 C ATOM 643 NE ARG A 45 -10.888 21.965 5.913 1.00 0.00 N ATOM 644 CZ ARG A 45 -11.420 21.679 4.730 1.00 0.00 C ATOM 645 NH1 ARG A 45 -10.752 21.947 3.616 1.00 0.00 N ATOM 646 NH2 ARG A 45 -12.623 21.124 4.659 1.00 0.00 N ATOM 0 H ARG A 45 -7.867 26.997 7.906 1.00 0.00 H new ATOM 0 HA ARG A 45 -10.075 26.623 6.007 1.00 0.00 H new ATOM 0 HB2 ARG A 45 -8.853 24.540 7.791 1.00 0.00 H new ATOM 0 HB3 ARG A 45 -10.601 24.579 7.668 1.00 0.00 H new ATOM 0 HG2 ARG A 45 -10.464 24.328 5.220 1.00 0.00 H new ATOM 0 HG3 ARG A 45 -8.714 24.377 5.291 1.00 0.00 H new ATOM 0 HD2 ARG A 45 -8.867 22.113 5.389 1.00 0.00 H new ATOM 0 HD3 ARG A 45 -9.206 22.376 7.088 1.00 0.00 H new ATOM 0 HE ARG A 45 -11.428 21.747 6.750 1.00 0.00 H new ATOM 0 HH11 ARG A 45 -9.827 22.374 3.666 1.00 0.00 H new ATOM 0 HH12 ARG A 45 -11.163 21.726 2.709 1.00 0.00 H new ATOM 0 HH21 ARG A 45 -13.140 20.917 5.513 1.00 0.00 H new ATOM 0 HH22 ARG A 45 -13.031 20.905 3.750 1.00 0.00 H new ATOM 660 N PRO A 46 -11.776 27.015 7.931 1.00 0.00 N ATOM 661 CA PRO A 46 -12.688 27.623 8.905 1.00 0.00 C ATOM 662 C PRO A 46 -12.714 26.863 10.227 1.00 0.00 C ATOM 663 O PRO A 46 -12.549 25.644 10.273 1.00 0.00 O ATOM 664 CB PRO A 46 -14.051 27.539 8.213 1.00 0.00 C ATOM 665 CG PRO A 46 -13.928 26.394 7.269 1.00 0.00 C ATOM 666 CD PRO A 46 -12.496 26.388 6.810 1.00 0.00 C ATOM 0 HA PRO A 46 -12.389 28.638 9.167 1.00 0.00 H new ATOM 0 HB2 PRO A 46 -14.851 27.373 8.934 1.00 0.00 H new ATOM 0 HB3 PRO A 46 -14.284 28.464 7.685 1.00 0.00 H new ATOM 0 HG2 PRO A 46 -14.185 25.455 7.759 1.00 0.00 H new ATOM 0 HG3 PRO A 46 -14.608 26.509 6.425 1.00 0.00 H new ATOM 0 HD2 PRO A 46 -12.139 25.376 6.619 1.00 0.00 H new ATOM 0 HD3 PRO A 46 -12.368 26.951 5.885 1.00 0.00 H new ATOM 674 N PRO A 47 -12.927 27.598 11.328 1.00 0.00 N ATOM 675 CA PRO A 47 -13.125 29.050 11.285 1.00 0.00 C ATOM 676 C PRO A 47 -11.849 29.798 10.914 1.00 0.00 C ATOM 677 O PRO A 47 -11.854 30.654 10.029 1.00 0.00 O ATOM 678 CB PRO A 47 -13.549 29.393 12.716 1.00 0.00 C ATOM 679 CG PRO A 47 -12.968 28.307 13.554 1.00 0.00 C ATOM 680 CD PRO A 47 -12.991 27.068 12.701 1.00 0.00 C ATOM 0 HA PRO A 47 -13.855 29.340 10.529 1.00 0.00 H new ATOM 0 HB2 PRO A 47 -13.172 30.370 13.017 1.00 0.00 H new ATOM 0 HB3 PRO A 47 -14.634 29.428 12.810 1.00 0.00 H new ATOM 0 HG2 PRO A 47 -11.951 28.552 13.859 1.00 0.00 H new ATOM 0 HG3 PRO A 47 -13.549 28.164 14.465 1.00 0.00 H new ATOM 0 HD2 PRO A 47 -12.147 26.414 12.919 1.00 0.00 H new ATOM 0 HD3 PRO A 47 -13.897 26.484 12.865 1.00 0.00 H new ATOM 688 N PHE A 48 -10.757 29.470 11.596 1.00 0.00 N ATOM 689 CA PHE A 48 -9.473 30.111 11.338 1.00 0.00 C ATOM 690 C PHE A 48 -8.438 29.090 10.873 1.00 0.00 C ATOM 691 O PHE A 48 -8.601 27.887 11.077 1.00 0.00 O ATOM 692 CB PHE A 48 -8.973 30.825 12.596 1.00 0.00 C ATOM 693 CG PHE A 48 -8.771 32.301 12.408 1.00 0.00 C ATOM 694 CD1 PHE A 48 -7.596 32.788 11.859 1.00 0.00 C ATOM 695 CD2 PHE A 48 -9.755 33.202 12.780 1.00 0.00 C ATOM 696 CE1 PHE A 48 -7.406 34.146 11.683 1.00 0.00 C ATOM 697 CE2 PHE A 48 -9.572 34.561 12.607 1.00 0.00 C ATOM 698 CZ PHE A 48 -8.395 35.033 12.059 1.00 0.00 C ATOM 0 H PHE A 48 -10.735 28.764 12.332 1.00 0.00 H new ATOM 0 HA PHE A 48 -9.615 30.845 10.545 1.00 0.00 H new ATOM 0 HB2 PHE A 48 -9.687 30.664 13.403 1.00 0.00 H new ATOM 0 HB3 PHE A 48 -8.031 30.375 12.909 1.00 0.00 H new ATOM 0 HD1 PHE A 48 -6.819 32.098 11.565 1.00 0.00 H new ATOM 0 HD2 PHE A 48 -10.676 32.838 13.210 1.00 0.00 H new ATOM 0 HE1 PHE A 48 -6.486 34.512 11.252 1.00 0.00 H new ATOM 0 HE2 PHE A 48 -10.348 35.253 12.900 1.00 0.00 H new ATOM 0 HZ PHE A 48 -8.249 36.095 11.925 1.00 0.00 H new ATOM 708 N LYS A 49 -7.373 29.580 10.248 1.00 0.00 N ATOM 709 CA LYS A 49 -6.310 28.712 9.754 1.00 0.00 C ATOM 710 C LYS A 49 -5.784 27.809 10.865 1.00 0.00 C ATOM 711 O LYS A 49 -5.909 28.128 12.047 1.00 0.00 O ATOM 712 CB LYS A 49 -5.165 29.550 9.180 1.00 0.00 C ATOM 713 CG LYS A 49 -5.433 30.063 7.775 1.00 0.00 C ATOM 714 CD LYS A 49 -5.451 31.581 7.729 1.00 0.00 C ATOM 715 CE LYS A 49 -6.865 32.126 7.869 1.00 0.00 C ATOM 716 NZ LYS A 49 -7.332 32.783 6.618 1.00 0.00 N ATOM 0 H LYS A 49 -7.223 30.573 10.071 1.00 0.00 H new ATOM 0 HA LYS A 49 -6.725 28.085 8.965 1.00 0.00 H new ATOM 0 HB2 LYS A 49 -4.981 30.399 9.839 1.00 0.00 H new ATOM 0 HB3 LYS A 49 -4.255 28.950 9.171 1.00 0.00 H new ATOM 0 HG2 LYS A 49 -4.667 29.687 7.097 1.00 0.00 H new ATOM 0 HG3 LYS A 49 -6.389 29.676 7.422 1.00 0.00 H new ATOM 0 HD2 LYS A 49 -4.826 31.978 8.529 1.00 0.00 H new ATOM 0 HD3 LYS A 49 -5.020 31.923 6.788 1.00 0.00 H new ATOM 0 HE2 LYS A 49 -7.544 31.313 8.127 1.00 0.00 H new ATOM 0 HE3 LYS A 49 -6.899 32.842 8.690 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 -8.299 33.141 6.754 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 -6.699 33.575 6.385 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 -7.324 32.093 5.840 1.00 0.00 H new ATOM 730 N GLN A 50 -5.195 26.682 10.477 1.00 0.00 N ATOM 731 CA GLN A 50 -4.651 25.734 11.442 1.00 0.00 C ATOM 732 C GLN A 50 -3.308 25.187 10.969 1.00 0.00 C ATOM 733 O GLN A 50 -3.076 25.034 9.769 1.00 0.00 O ATOM 734 CB GLN A 50 -5.632 24.583 11.668 1.00 0.00 C ATOM 735 CG GLN A 50 -5.167 23.583 12.714 1.00 0.00 C ATOM 736 CD GLN A 50 -4.238 22.531 12.142 1.00 0.00 C ATOM 737 OE1 GLN A 50 -4.006 22.481 10.934 1.00 0.00 O ATOM 738 NE2 GLN A 50 -3.699 21.682 13.009 1.00 0.00 N ATOM 0 H GLN A 50 -5.083 26.404 9.502 1.00 0.00 H new ATOM 0 HA GLN A 50 -4.498 26.261 12.384 1.00 0.00 H new ATOM 0 HB2 GLN A 50 -6.595 24.992 11.972 1.00 0.00 H new ATOM 0 HB3 GLN A 50 -5.791 24.061 10.724 1.00 0.00 H new ATOM 0 HG2 GLN A 50 -4.657 24.114 13.518 1.00 0.00 H new ATOM 0 HG3 GLN A 50 -6.035 23.094 13.155 1.00 0.00 H new ATOM 0 HE21 GLN A 50 -3.918 21.759 14.002 1.00 0.00 H new ATOM 0 HE22 GLN A 50 -3.065 20.953 12.682 1.00 0.00 H new ATOM 747 N CYS A 51 -2.426 24.896 11.919 1.00 0.00 N ATOM 748 CA CYS A 51 -1.105 24.367 11.600 1.00 0.00 C ATOM 749 C CYS A 51 -0.902 22.993 12.232 1.00 0.00 C ATOM 750 O CYS A 51 -1.222 22.783 13.403 1.00 0.00 O ATOM 751 CB CYS A 51 -0.017 25.328 12.083 1.00 0.00 C ATOM 752 SG CYS A 51 0.438 26.606 10.868 1.00 0.00 S ATOM 0 H CYS A 51 -2.602 25.018 12.916 1.00 0.00 H new ATOM 0 HA CYS A 51 -1.035 24.264 10.517 1.00 0.00 H new ATOM 0 HB2 CYS A 51 -0.357 25.815 12.997 1.00 0.00 H new ATOM 0 HB3 CYS A 51 0.873 24.753 12.340 1.00 0.00 H new ATOM 757 N PHE A 52 -0.368 22.060 11.450 1.00 0.00 N ATOM 758 CA PHE A 52 -0.123 20.706 11.933 1.00 0.00 C ATOM 759 C PHE A 52 1.358 20.353 11.833 1.00 0.00 C ATOM 760 O PHE A 52 2.028 20.706 10.863 1.00 0.00 O ATOM 761 CB PHE A 52 -0.954 19.699 11.134 1.00 0.00 C ATOM 762 CG PHE A 52 -1.868 18.866 11.986 1.00 0.00 C ATOM 763 CD1 PHE A 52 -1.402 18.269 13.146 1.00 0.00 C ATOM 764 CD2 PHE A 52 -3.193 18.681 11.628 1.00 0.00 C ATOM 765 CE1 PHE A 52 -2.240 17.501 13.931 1.00 0.00 C ATOM 766 CE2 PHE A 52 -4.037 17.915 12.410 1.00 0.00 C ATOM 767 CZ PHE A 52 -3.560 17.325 13.564 1.00 0.00 C ATOM 0 H PHE A 52 -0.097 22.217 10.479 1.00 0.00 H new ATOM 0 HA PHE A 52 -0.419 20.661 12.981 1.00 0.00 H new ATOM 0 HB2 PHE A 52 -1.549 20.236 10.395 1.00 0.00 H new ATOM 0 HB3 PHE A 52 -0.282 19.040 10.585 1.00 0.00 H new ATOM 0 HD1 PHE A 52 -0.372 18.406 13.440 1.00 0.00 H new ATOM 0 HD2 PHE A 52 -3.571 19.141 10.727 1.00 0.00 H new ATOM 0 HE1 PHE A 52 -1.863 17.038 14.831 1.00 0.00 H new ATOM 0 HE2 PHE A 52 -5.068 17.778 12.119 1.00 0.00 H new ATOM 0 HZ PHE A 52 -4.217 16.727 14.178 1.00 0.00 H new ATOM 777 N CYS A 53 1.863 19.655 12.845 1.00 0.00 N ATOM 778 CA CYS A 53 3.264 19.255 12.875 1.00 0.00 C ATOM 779 C CYS A 53 3.410 17.765 12.578 1.00 0.00 C ATOM 780 O CYS A 53 2.495 16.978 12.823 1.00 0.00 O ATOM 781 CB CYS A 53 3.880 19.577 14.238 1.00 0.00 C ATOM 782 SG CYS A 53 3.644 21.303 14.771 1.00 0.00 S ATOM 0 H CYS A 53 1.322 19.355 13.656 1.00 0.00 H new ATOM 0 HA CYS A 53 3.792 19.816 12.104 1.00 0.00 H new ATOM 0 HB2 CYS A 53 3.446 18.914 14.987 1.00 0.00 H new ATOM 0 HB3 CYS A 53 4.948 19.362 14.202 1.00 0.00 H new ATOM 787 N THR A 54 4.568 17.384 12.047 1.00 0.00 N ATOM 788 CA THR A 54 4.835 15.990 11.716 1.00 0.00 C ATOM 789 C THR A 54 6.126 15.507 12.367 1.00 0.00 C ATOM 790 O THR A 54 7.096 16.256 12.478 1.00 0.00 O ATOM 791 CB THR A 54 4.934 15.784 10.193 1.00 0.00 C ATOM 792 OG1 THR A 54 6.251 16.115 9.738 1.00 0.00 O ATOM 793 CG2 THR A 54 3.910 16.640 9.463 1.00 0.00 C ATOM 0 H THR A 54 5.336 18.022 11.837 1.00 0.00 H new ATOM 0 HA THR A 54 3.998 15.408 12.101 1.00 0.00 H new ATOM 0 HB THR A 54 4.728 14.736 9.977 1.00 0.00 H new ATOM 0 HG1 THR A 54 6.306 15.980 8.769 1.00 0.00 H new ATOM 0 HG21 THR A 54 3.999 16.477 8.389 1.00 0.00 H new ATOM 0 HG22 THR A 54 2.907 16.365 9.789 1.00 0.00 H new ATOM 0 HG23 THR A 54 4.089 17.692 9.687 1.00 0.00 H new ATOM 801 N LYS A 55 6.131 14.250 12.798 1.00 0.00 N ATOM 802 CA LYS A 55 7.304 13.665 13.437 1.00 0.00 C ATOM 803 C LYS A 55 7.472 12.204 13.033 1.00 0.00 C ATOM 804 O LYS A 55 6.534 11.548 12.580 1.00 0.00 O ATOM 805 CB LYS A 55 7.188 13.773 14.959 1.00 0.00 C ATOM 806 CG LYS A 55 6.408 12.634 15.593 1.00 0.00 C ATOM 807 CD LYS A 55 4.988 12.564 15.055 1.00 0.00 C ATOM 808 CE LYS A 55 4.011 12.093 16.121 1.00 0.00 C ATOM 809 NZ LYS A 55 4.206 10.654 16.454 1.00 0.00 N ATOM 0 H LYS A 55 5.336 13.617 12.716 1.00 0.00 H new ATOM 0 HA LYS A 55 8.182 14.219 13.105 1.00 0.00 H new ATOM 0 HB2 LYS A 55 8.189 13.801 15.390 1.00 0.00 H new ATOM 0 HB3 LYS A 55 6.706 14.717 15.212 1.00 0.00 H new ATOM 0 HG2 LYS A 55 6.918 11.690 15.400 1.00 0.00 H new ATOM 0 HG3 LYS A 55 6.382 12.767 16.675 1.00 0.00 H new ATOM 0 HD2 LYS A 55 4.686 13.547 14.692 1.00 0.00 H new ATOM 0 HD3 LYS A 55 4.954 11.885 14.203 1.00 0.00 H new ATOM 0 HE2 LYS A 55 4.137 12.695 17.021 1.00 0.00 H new ATOM 0 HE3 LYS A 55 2.990 12.250 15.773 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 3.316 10.139 16.301 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 4.947 10.254 15.844 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 4.492 10.564 17.450 1.00 0.00 H new ATOM 823 N PRO A 56 8.695 11.679 13.200 1.00 0.00 N ATOM 824 CA PRO A 56 9.014 10.290 12.860 1.00 0.00 C ATOM 825 C PRO A 56 8.351 9.295 13.806 1.00 0.00 C ATOM 826 O PRO A 56 8.981 8.797 14.740 1.00 0.00 O ATOM 827 CB PRO A 56 10.537 10.230 13.002 1.00 0.00 C ATOM 828 CG PRO A 56 10.870 11.313 13.970 1.00 0.00 C ATOM 829 CD PRO A 56 9.861 12.403 13.734 1.00 0.00 C ATOM 0 HA PRO A 56 8.654 10.021 11.867 1.00 0.00 H new ATOM 0 HB2 PRO A 56 10.862 9.257 13.369 1.00 0.00 H new ATOM 0 HB3 PRO A 56 11.031 10.390 12.043 1.00 0.00 H new ATOM 0 HG2 PRO A 56 10.818 10.949 14.996 1.00 0.00 H new ATOM 0 HG3 PRO A 56 11.884 11.679 13.812 1.00 0.00 H new ATOM 0 HD2 PRO A 56 9.618 12.932 14.656 1.00 0.00 H new ATOM 0 HD3 PRO A 56 10.230 13.146 13.028 1.00 0.00 H new ATOM 837 N CYS A 57 7.078 9.008 13.559 1.00 0.00 N ATOM 838 CA CYS A 57 6.329 8.073 14.389 1.00 0.00 C ATOM 839 C CYS A 57 7.082 6.754 14.537 1.00 0.00 C ATOM 840 O CYS A 57 8.072 6.510 13.848 1.00 0.00 O ATOM 841 CB CYS A 57 4.946 7.818 13.786 1.00 0.00 C ATOM 842 SG CYS A 57 3.609 7.693 15.018 1.00 0.00 S ATOM 0 H CYS A 57 6.543 9.410 12.790 1.00 0.00 H new ATOM 0 HA CYS A 57 6.211 8.517 15.377 1.00 0.00 H new ATOM 0 HB2 CYS A 57 4.711 8.624 13.091 1.00 0.00 H new ATOM 0 HB3 CYS A 57 4.979 6.896 13.206 1.00 0.00 H new