USER MOD reduce.3.24.130724 H: found=0, std=0, add=309, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 310 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 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 15 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 23 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 25 GLN : amide:sc= -0.375 K(o=-0.38,f=-3.5!) USER MOD Single : A 28 LYS NZ :NH3+ -162:sc= -2.76! (180deg=-3.54!) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD Single : A 37 ASN : amide:sc= -1.17 K(o=-1.2,f=-0.096) USER MOD Single : A 38 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 40 SER OG : rot 180:sc= -4.17! USER MOD Single : A 43 TYR OH : rot -146:sc= -5.39! USER MOD Single : A 46 SER OG : rot 180:sc= 0.0724 USER MOD ----------------------------------------------------------------- ATOM 63 N ALA A 5 -2.852 7.187 -11.474 1.00 0.00 N ATOM 64 CA ALA A 5 -2.539 5.831 -10.975 1.00 0.00 C ATOM 65 C ALA A 5 -2.771 5.826 -9.470 1.00 0.00 C ATOM 66 O ALA A 5 -1.978 6.330 -8.701 1.00 0.00 O ATOM 67 CB ALA A 5 -1.079 5.484 -11.278 1.00 0.00 C ATOM 0 HA ALA A 5 -3.174 5.091 -11.463 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -0.858 4.483 -10.907 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -0.913 5.516 -12.355 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -0.424 6.205 -10.789 1.00 0.00 H new ATOM 73 N CYS A 6 -3.867 5.277 -9.051 1.00 0.00 N ATOM 74 CA CYS A 6 -4.185 5.251 -7.600 1.00 0.00 C ATOM 75 C CYS A 6 -4.705 3.863 -7.224 1.00 0.00 C ATOM 76 O CYS A 6 -3.960 3.037 -6.743 1.00 0.00 O ATOM 77 CB CYS A 6 -5.252 6.311 -7.300 1.00 0.00 C ATOM 78 SG CYS A 6 -4.864 7.141 -5.743 1.00 0.00 S ATOM 0 H CYS A 6 -4.564 4.841 -9.654 1.00 0.00 H new ATOM 0 HA CYS A 6 -3.290 5.468 -7.017 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -5.294 7.039 -8.111 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -6.235 5.844 -7.239 1.00 0.00 H new ATOM 83 N GLY A 7 -5.950 3.566 -7.465 1.00 0.00 N ATOM 84 CA GLY A 7 -6.439 2.209 -7.130 1.00 0.00 C ATOM 85 C GLY A 7 -5.565 1.230 -7.886 1.00 0.00 C ATOM 86 O GLY A 7 -5.236 0.161 -7.411 1.00 0.00 O ATOM 0 H GLY A 7 -6.639 4.197 -7.874 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -6.380 2.031 -6.056 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -7.485 2.094 -7.415 1.00 0.00 H new ATOM 90 N ARG A 8 -5.168 1.610 -9.066 1.00 0.00 N ATOM 91 CA ARG A 8 -4.299 0.732 -9.875 1.00 0.00 C ATOM 92 C ARG A 8 -2.910 0.683 -9.239 1.00 0.00 C ATOM 93 O ARG A 8 -2.339 -0.370 -9.042 1.00 0.00 O ATOM 94 CB ARG A 8 -4.212 1.286 -11.299 1.00 0.00 C ATOM 95 CG ARG A 8 -3.016 0.666 -12.021 1.00 0.00 C ATOM 96 CD ARG A 8 -3.151 -0.857 -12.012 1.00 0.00 C ATOM 97 NE ARG A 8 -4.466 -1.240 -12.600 1.00 0.00 N ATOM 98 CZ ARG A 8 -4.766 -2.500 -12.764 1.00 0.00 C ATOM 99 NH1 ARG A 8 -3.908 -3.309 -13.321 1.00 0.00 N ATOM 100 NH2 ARG A 8 -5.926 -2.951 -12.370 1.00 0.00 N ATOM 0 H ARG A 8 -5.413 2.498 -9.503 1.00 0.00 H new ATOM 0 HA ARG A 8 -4.710 -0.277 -9.912 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -5.131 1.066 -11.842 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -4.110 2.371 -11.272 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -2.967 1.032 -13.047 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -2.088 0.963 -11.532 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -2.339 -1.309 -12.583 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -3.072 -1.234 -10.992 1.00 0.00 H new ATOM 0 HE ARG A 8 -5.132 -0.517 -12.874 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -3.001 -2.958 -13.629 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -4.144 -4.293 -13.449 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -6.598 -2.319 -11.934 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -6.161 -3.935 -12.498 1.00 0.00 H new ATOM 114 N LYS A 9 -2.367 1.816 -8.906 1.00 0.00 N ATOM 115 CA LYS A 9 -1.024 1.832 -8.271 1.00 0.00 C ATOM 116 C LYS A 9 -1.058 0.967 -7.015 1.00 0.00 C ATOM 117 O LYS A 9 -0.069 0.376 -6.628 1.00 0.00 O ATOM 118 CB LYS A 9 -0.677 3.262 -7.879 1.00 0.00 C ATOM 119 CG LYS A 9 0.394 3.815 -8.821 1.00 0.00 C ATOM 120 CD LYS A 9 1.780 3.544 -8.233 1.00 0.00 C ATOM 121 CE LYS A 9 1.943 4.332 -6.932 1.00 0.00 C ATOM 122 NZ LYS A 9 3.354 4.796 -6.804 1.00 0.00 N ATOM 0 H LYS A 9 -2.794 2.732 -9.046 1.00 0.00 H new ATOM 0 HA LYS A 9 -0.279 1.447 -8.968 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -1.569 3.887 -7.922 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -0.318 3.289 -6.850 1.00 0.00 H new ATOM 0 HG2 LYS A 9 0.306 3.349 -9.802 1.00 0.00 H new ATOM 0 HG3 LYS A 9 0.251 4.886 -8.963 1.00 0.00 H new ATOM 0 HD2 LYS A 9 1.905 2.478 -8.043 1.00 0.00 H new ATOM 0 HD3 LYS A 9 2.552 3.833 -8.946 1.00 0.00 H new ATOM 0 HE2 LYS A 9 1.266 5.186 -6.925 1.00 0.00 H new ATOM 0 HE3 LYS A 9 1.676 3.707 -6.080 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 3.464 5.332 -5.919 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 3.990 3.973 -6.792 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 3.593 5.407 -7.611 1.00 0.00 H new ATOM 136 N LEU A 10 -2.191 0.889 -6.371 1.00 0.00 N ATOM 137 CA LEU A 10 -2.286 0.070 -5.143 1.00 0.00 C ATOM 138 C LEU A 10 -2.374 -1.401 -5.524 1.00 0.00 C ATOM 139 O LEU A 10 -1.686 -2.233 -4.970 1.00 0.00 O ATOM 140 CB LEU A 10 -3.541 0.474 -4.368 1.00 0.00 C ATOM 141 CG LEU A 10 -3.244 1.684 -3.475 1.00 0.00 C ATOM 142 CD1 LEU A 10 -1.913 1.488 -2.745 1.00 0.00 C ATOM 143 CD2 LEU A 10 -3.165 2.940 -4.342 1.00 0.00 C ATOM 0 H LEU A 10 -3.052 1.360 -6.648 1.00 0.00 H new ATOM 0 HA LEU A 10 -1.405 0.231 -4.522 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -4.345 0.714 -5.063 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -3.886 -0.361 -3.759 1.00 0.00 H new ATOM 0 HG LEU A 10 -4.040 1.789 -2.738 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -1.713 2.354 -2.114 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -1.966 0.592 -2.126 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -1.111 1.378 -3.475 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -2.954 3.804 -3.712 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -2.369 2.825 -5.078 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -4.115 3.088 -4.855 1.00 0.00 H new ATOM 155 N ILE A 11 -3.202 -1.737 -6.470 1.00 0.00 N ATOM 156 CA ILE A 11 -3.298 -3.155 -6.867 1.00 0.00 C ATOM 157 C ILE A 11 -2.099 -3.490 -7.744 1.00 0.00 C ATOM 158 O ILE A 11 -1.773 -4.638 -7.952 1.00 0.00 O ATOM 159 CB ILE A 11 -4.586 -3.397 -7.647 1.00 0.00 C ATOM 160 CG1 ILE A 11 -4.515 -4.758 -8.340 1.00 0.00 C ATOM 161 CG2 ILE A 11 -4.740 -2.310 -8.704 1.00 0.00 C ATOM 162 CD1 ILE A 11 -4.173 -5.850 -7.322 1.00 0.00 C ATOM 0 H ILE A 11 -3.809 -1.094 -6.978 1.00 0.00 H new ATOM 0 HA ILE A 11 -3.307 -3.787 -5.979 1.00 0.00 H new ATOM 0 HB ILE A 11 -5.435 -3.377 -6.964 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -5.469 -4.982 -8.818 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -3.761 -4.735 -9.127 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -5.659 -2.477 -9.266 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -4.783 -1.335 -8.219 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -3.889 -2.340 -9.384 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -4.125 -6.815 -7.826 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -3.208 -5.631 -6.864 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -4.942 -5.882 -6.550 1.00 0.00 H new ATOM 174 N SER A 12 -1.437 -2.491 -8.263 1.00 0.00 N ATOM 175 CA SER A 12 -0.258 -2.762 -9.128 1.00 0.00 C ATOM 176 C SER A 12 0.929 -3.157 -8.253 1.00 0.00 C ATOM 177 O SER A 12 1.462 -4.243 -8.361 1.00 0.00 O ATOM 178 CB SER A 12 0.091 -1.503 -9.919 1.00 0.00 C ATOM 179 OG SER A 12 0.956 -1.848 -10.994 1.00 0.00 O ATOM 0 H SER A 12 -1.661 -1.506 -8.125 1.00 0.00 H new ATOM 0 HA SER A 12 -0.489 -3.573 -9.819 1.00 0.00 H new ATOM 0 HB2 SER A 12 -0.817 -1.037 -10.303 1.00 0.00 H new ATOM 0 HB3 SER A 12 0.573 -0.773 -9.269 1.00 0.00 H new ATOM 0 HG SER A 12 1.181 -1.042 -11.505 1.00 0.00 H new ATOM 185 N LEU A 13 1.353 -2.286 -7.384 1.00 0.00 N ATOM 186 CA LEU A 13 2.500 -2.619 -6.515 1.00 0.00 C ATOM 187 C LEU A 13 2.165 -3.854 -5.679 1.00 0.00 C ATOM 188 O LEU A 13 3.006 -4.702 -5.455 1.00 0.00 O ATOM 189 CB LEU A 13 2.831 -1.408 -5.626 1.00 0.00 C ATOM 190 CG LEU A 13 2.102 -1.487 -4.279 1.00 0.00 C ATOM 191 CD1 LEU A 13 2.694 -0.452 -3.321 1.00 0.00 C ATOM 192 CD2 LEU A 13 0.616 -1.193 -4.485 1.00 0.00 C ATOM 0 H LEU A 13 0.952 -1.359 -7.242 1.00 0.00 H new ATOM 0 HA LEU A 13 3.378 -2.849 -7.118 1.00 0.00 H new ATOM 0 HB2 LEU A 13 3.907 -1.362 -5.457 1.00 0.00 H new ATOM 0 HB3 LEU A 13 2.550 -0.489 -6.140 1.00 0.00 H new ATOM 0 HG LEU A 13 2.221 -2.486 -3.859 1.00 0.00 H new ATOM 0 HD11 LEU A 13 2.178 -0.506 -2.363 1.00 0.00 H new ATOM 0 HD12 LEU A 13 3.754 -0.657 -3.174 1.00 0.00 H new ATOM 0 HD13 LEU A 13 2.573 0.546 -3.743 1.00 0.00 H new ATOM 0 HD21 LEU A 13 0.098 -1.249 -3.528 1.00 0.00 H new ATOM 0 HD22 LEU A 13 0.497 -0.194 -4.904 1.00 0.00 H new ATOM 0 HD23 LEU A 13 0.192 -1.926 -5.171 1.00 0.00 H new ATOM 204 N VAL A 14 0.948 -3.974 -5.215 1.00 0.00 N ATOM 205 CA VAL A 14 0.610 -5.168 -4.397 1.00 0.00 C ATOM 206 C VAL A 14 0.501 -6.398 -5.285 1.00 0.00 C ATOM 207 O VAL A 14 0.827 -7.486 -4.864 1.00 0.00 O ATOM 208 CB VAL A 14 -0.694 -4.975 -3.634 1.00 0.00 C ATOM 209 CG1 VAL A 14 -0.577 -3.767 -2.720 1.00 0.00 C ATOM 210 CG2 VAL A 14 -1.843 -4.775 -4.605 1.00 0.00 C ATOM 0 H VAL A 14 0.189 -3.309 -5.365 1.00 0.00 H new ATOM 0 HA VAL A 14 1.412 -5.307 -3.672 1.00 0.00 H new ATOM 0 HB VAL A 14 -0.890 -5.864 -3.035 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -1.511 -3.631 -2.175 1.00 0.00 H new ATOM 0 HG12 VAL A 14 0.236 -3.924 -2.012 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -0.372 -2.878 -3.316 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -2.770 -4.638 -4.048 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -1.653 -3.893 -5.217 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -1.932 -5.650 -5.249 1.00 0.00 H new ATOM 220 N MET A 15 0.071 -6.268 -6.513 1.00 0.00 N ATOM 221 CA MET A 15 -0.002 -7.480 -7.357 1.00 0.00 C ATOM 222 C MET A 15 1.345 -8.190 -7.262 1.00 0.00 C ATOM 223 O MET A 15 1.450 -9.387 -7.438 1.00 0.00 O ATOM 224 CB MET A 15 -0.314 -7.099 -8.801 1.00 0.00 C ATOM 225 CG MET A 15 0.923 -6.492 -9.454 1.00 0.00 C ATOM 226 SD MET A 15 1.608 -7.661 -10.655 1.00 0.00 S ATOM 227 CE MET A 15 1.207 -6.720 -12.149 1.00 0.00 C ATOM 0 H MET A 15 -0.224 -5.396 -6.953 1.00 0.00 H new ATOM 0 HA MET A 15 -0.798 -8.141 -7.014 1.00 0.00 H new ATOM 0 HB2 MET A 15 -0.635 -7.979 -9.358 1.00 0.00 H new ATOM 0 HB3 MET A 15 -1.138 -6.386 -8.829 1.00 0.00 H new ATOM 0 HG2 MET A 15 0.664 -5.556 -9.949 1.00 0.00 H new ATOM 0 HG3 MET A 15 1.669 -6.255 -8.695 1.00 0.00 H new ATOM 0 HE1 MET A 15 1.548 -7.269 -13.027 1.00 0.00 H new ATOM 0 HE2 MET A 15 0.128 -6.574 -12.208 1.00 0.00 H new ATOM 0 HE3 MET A 15 1.703 -5.750 -12.112 1.00 0.00 H new ATOM 237 N ALA A 16 2.372 -7.451 -6.943 1.00 0.00 N ATOM 238 CA ALA A 16 3.716 -8.064 -6.786 1.00 0.00 C ATOM 239 C ALA A 16 3.865 -8.542 -5.335 1.00 0.00 C ATOM 240 O ALA A 16 4.597 -9.468 -5.048 1.00 0.00 O ATOM 241 CB ALA A 16 4.795 -7.025 -7.097 1.00 0.00 C ATOM 0 H ALA A 16 2.335 -6.444 -6.784 1.00 0.00 H new ATOM 0 HA ALA A 16 3.826 -8.904 -7.471 1.00 0.00 H new ATOM 0 HB1 ALA A 16 5.780 -7.477 -6.981 1.00 0.00 H new ATOM 0 HB2 ALA A 16 4.676 -6.672 -8.121 1.00 0.00 H new ATOM 0 HB3 ALA A 16 4.699 -6.184 -6.410 1.00 0.00 H new ATOM 247 N VAL A 17 3.172 -7.910 -4.419 1.00 0.00 N ATOM 248 CA VAL A 17 3.269 -8.320 -2.986 1.00 0.00 C ATOM 249 C VAL A 17 2.158 -9.327 -2.645 1.00 0.00 C ATOM 250 O VAL A 17 2.383 -10.304 -1.958 1.00 0.00 O ATOM 251 CB VAL A 17 3.156 -7.079 -2.084 1.00 0.00 C ATOM 252 CG1 VAL A 17 3.733 -5.870 -2.813 1.00 0.00 C ATOM 253 CG2 VAL A 17 1.691 -6.795 -1.724 1.00 0.00 C ATOM 0 H VAL A 17 2.544 -7.128 -4.603 1.00 0.00 H new ATOM 0 HA VAL A 17 4.234 -8.798 -2.816 1.00 0.00 H new ATOM 0 HB VAL A 17 3.712 -7.268 -1.166 1.00 0.00 H new ATOM 0 HG11 VAL A 17 3.654 -4.989 -2.176 1.00 0.00 H new ATOM 0 HG12 VAL A 17 4.781 -6.054 -3.050 1.00 0.00 H new ATOM 0 HG13 VAL A 17 3.177 -5.702 -3.735 1.00 0.00 H new ATOM 0 HG21 VAL A 17 1.638 -5.913 -1.086 1.00 0.00 H new ATOM 0 HG22 VAL A 17 1.120 -6.618 -2.636 1.00 0.00 H new ATOM 0 HG23 VAL A 17 1.274 -7.652 -1.195 1.00 0.00 H new ATOM 263 N CYS A 18 0.963 -9.090 -3.113 1.00 0.00 N ATOM 264 CA CYS A 18 -0.162 -10.020 -2.812 1.00 0.00 C ATOM 265 C CYS A 18 -0.302 -11.042 -3.945 1.00 0.00 C ATOM 266 O CYS A 18 -0.854 -12.109 -3.764 1.00 0.00 O ATOM 267 CB CYS A 18 -1.461 -9.217 -2.680 1.00 0.00 C ATOM 268 SG CYS A 18 -1.186 -7.815 -1.565 1.00 0.00 S ATOM 0 H CYS A 18 0.717 -8.288 -3.694 1.00 0.00 H new ATOM 0 HA CYS A 18 0.039 -10.545 -1.878 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -1.783 -8.861 -3.658 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -2.258 -9.853 -2.294 1.00 0.00 H new ATOM 273 N GLY A 19 0.192 -10.726 -5.111 1.00 0.00 N ATOM 274 CA GLY A 19 0.082 -11.683 -6.249 1.00 0.00 C ATOM 275 C GLY A 19 -1.383 -12.066 -6.443 1.00 0.00 C ATOM 276 O GLY A 19 -1.702 -13.172 -6.831 1.00 0.00 O ATOM 0 H GLY A 19 0.666 -9.849 -5.325 1.00 0.00 H new ATOM 0 HA2 GLY A 19 0.476 -11.231 -7.159 1.00 0.00 H new ATOM 0 HA3 GLY A 19 0.680 -12.573 -6.051 1.00 0.00 H new ATOM 280 N ASP A 20 -2.277 -11.159 -6.167 1.00 0.00 N ATOM 281 CA ASP A 20 -3.726 -11.465 -6.327 1.00 0.00 C ATOM 282 C ASP A 20 -4.130 -12.533 -5.313 1.00 0.00 C ATOM 283 O ASP A 20 -4.875 -13.444 -5.615 1.00 0.00 O ATOM 284 CB ASP A 20 -3.993 -11.974 -7.745 1.00 0.00 C ATOM 285 CG ASP A 20 -4.687 -10.882 -8.559 1.00 0.00 C ATOM 286 OD1 ASP A 20 -4.513 -9.721 -8.226 1.00 0.00 O ATOM 287 OD2 ASP A 20 -5.382 -11.224 -9.501 1.00 0.00 O ATOM 0 H ASP A 20 -2.067 -10.217 -5.837 1.00 0.00 H new ATOM 0 HA ASP A 20 -4.310 -10.560 -6.157 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -3.055 -12.258 -8.223 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -4.616 -12.868 -7.710 1.00 0.00 H new ATOM 292 N LEU A 21 -3.643 -12.423 -4.110 1.00 0.00 N ATOM 293 CA LEU A 21 -3.994 -13.424 -3.067 1.00 0.00 C ATOM 294 C LEU A 21 -4.845 -12.746 -1.991 1.00 0.00 C ATOM 295 O LEU A 21 -5.934 -13.185 -1.680 1.00 0.00 O ATOM 296 CB LEU A 21 -2.710 -13.968 -2.442 1.00 0.00 C ATOM 297 CG LEU A 21 -2.980 -15.340 -1.822 1.00 0.00 C ATOM 298 CD1 LEU A 21 -4.211 -15.264 -0.919 1.00 0.00 C ATOM 299 CD2 LEU A 21 -3.228 -16.362 -2.934 1.00 0.00 C ATOM 0 H LEU A 21 -3.015 -11.680 -3.803 1.00 0.00 H new ATOM 0 HA LEU A 21 -4.556 -14.245 -3.511 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -1.931 -14.048 -3.200 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -2.345 -13.279 -1.680 1.00 0.00 H new ATOM 0 HG LEU A 21 -2.116 -15.645 -1.231 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -4.400 -16.243 -0.479 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -4.036 -14.537 -0.126 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -5.076 -14.957 -1.508 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -3.420 -17.340 -2.493 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -4.091 -16.054 -3.525 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -2.350 -16.420 -3.577 1.00 0.00 H new ATOM 311 N CYS A 22 -4.359 -11.673 -1.426 1.00 0.00 N ATOM 312 CA CYS A 22 -5.146 -10.963 -0.379 1.00 0.00 C ATOM 313 C CYS A 22 -6.370 -10.315 -1.033 1.00 0.00 C ATOM 314 O CYS A 22 -7.457 -10.345 -0.492 1.00 0.00 O ATOM 315 CB CYS A 22 -4.280 -9.890 0.272 1.00 0.00 C ATOM 316 SG CYS A 22 -3.797 -10.420 1.935 1.00 0.00 S ATOM 0 H CYS A 22 -3.453 -11.259 -1.644 1.00 0.00 H new ATOM 0 HA CYS A 22 -5.469 -11.670 0.385 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -3.393 -9.708 -0.334 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -4.828 -8.949 0.325 1.00 0.00 H new ATOM 321 N ASN A 23 -6.200 -9.756 -2.209 1.00 0.00 N ATOM 322 CA ASN A 23 -7.349 -9.134 -2.938 1.00 0.00 C ATOM 323 C ASN A 23 -7.651 -7.715 -2.439 1.00 0.00 C ATOM 324 O ASN A 23 -8.216 -7.546 -1.376 1.00 0.00 O ATOM 325 CB ASN A 23 -8.585 -9.988 -2.717 1.00 0.00 C ATOM 326 CG ASN A 23 -9.342 -10.159 -4.033 1.00 0.00 C ATOM 327 OD1 ASN A 23 -9.006 -11.008 -4.835 1.00 0.00 O ATOM 328 ND2 ASN A 23 -10.359 -9.383 -4.292 1.00 0.00 N ATOM 0 H ASN A 23 -5.306 -9.705 -2.698 1.00 0.00 H new ATOM 0 HA ASN A 23 -7.082 -9.075 -3.993 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -8.298 -10.963 -2.323 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -9.232 -9.522 -1.974 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -10.872 -9.489 -5.167 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -10.641 -8.670 -3.619 1.00 0.00 H new ATOM 335 N PRO A 24 -7.308 -6.738 -3.240 1.00 0.00 N ATOM 336 CA PRO A 24 -7.579 -5.327 -2.926 1.00 0.00 C ATOM 337 C PRO A 24 -9.020 -4.988 -3.332 1.00 0.00 C ATOM 338 O PRO A 24 -9.270 -4.515 -4.423 1.00 0.00 O ATOM 339 CB PRO A 24 -6.579 -4.568 -3.804 1.00 0.00 C ATOM 340 CG PRO A 24 -6.212 -5.521 -4.968 1.00 0.00 C ATOM 341 CD PRO A 24 -6.606 -6.943 -4.522 1.00 0.00 C ATOM 0 HA PRO A 24 -7.477 -5.082 -1.869 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -7.016 -3.644 -4.181 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -5.692 -4.291 -3.234 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -6.742 -5.241 -5.878 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -5.146 -5.467 -5.190 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -7.250 -7.427 -5.256 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -5.730 -7.579 -4.399 1.00 0.00 H new ATOM 349 N GLN A 25 -9.968 -5.243 -2.468 1.00 0.00 N ATOM 350 CA GLN A 25 -11.394 -4.960 -2.796 1.00 0.00 C ATOM 351 C GLN A 25 -11.516 -3.649 -3.578 1.00 0.00 C ATOM 352 O GLN A 25 -10.702 -2.756 -3.446 1.00 0.00 O ATOM 353 CB GLN A 25 -12.188 -4.852 -1.496 1.00 0.00 C ATOM 354 CG GLN A 25 -11.771 -5.972 -0.541 1.00 0.00 C ATOM 355 CD GLN A 25 -13.009 -6.528 0.165 1.00 0.00 C ATOM 356 OE1 GLN A 25 -14.123 -6.248 -0.228 1.00 0.00 O ATOM 357 NE2 GLN A 25 -12.858 -7.311 1.198 1.00 0.00 N ATOM 0 H GLN A 25 -9.812 -5.639 -1.541 1.00 0.00 H new ATOM 0 HA GLN A 25 -11.786 -5.769 -3.412 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -12.013 -3.881 -1.032 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -13.256 -4.918 -1.705 1.00 0.00 H new ATOM 0 HG2 GLN A 25 -11.267 -6.766 -1.092 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -11.060 -5.593 0.193 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -11.922 -7.546 1.527 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -13.676 -7.688 1.676 1.00 0.00 H new ATOM 366 N GLU A 26 -12.535 -3.526 -4.390 1.00 0.00 N ATOM 367 CA GLU A 26 -12.714 -2.273 -5.177 1.00 0.00 C ATOM 368 C GLU A 26 -13.604 -1.310 -4.397 1.00 0.00 C ATOM 369 O GLU A 26 -14.459 -0.640 -4.943 1.00 0.00 O ATOM 370 CB GLU A 26 -13.360 -2.594 -6.528 1.00 0.00 C ATOM 371 CG GLU A 26 -12.408 -2.191 -7.655 1.00 0.00 C ATOM 372 CD GLU A 26 -12.632 -0.720 -8.011 1.00 0.00 C ATOM 373 OE1 GLU A 26 -12.880 0.057 -7.105 1.00 0.00 O ATOM 374 OE2 GLU A 26 -12.551 -0.397 -9.185 1.00 0.00 O ATOM 0 H GLU A 26 -13.249 -4.239 -4.541 1.00 0.00 H new ATOM 0 HA GLU A 26 -11.741 -1.812 -5.350 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -13.586 -3.658 -6.592 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -14.305 -2.061 -6.627 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -11.375 -2.348 -7.346 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -12.578 -2.818 -8.530 1.00 0.00 H new ATOM 381 N GLY A 27 -13.384 -1.233 -3.123 1.00 0.00 N ATOM 382 CA GLY A 27 -14.175 -0.313 -2.263 1.00 0.00 C ATOM 383 C GLY A 27 -13.264 0.149 -1.131 1.00 0.00 C ATOM 384 O GLY A 27 -13.707 0.523 -0.063 1.00 0.00 O ATOM 0 H GLY A 27 -12.677 -1.777 -2.628 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -14.533 0.540 -2.840 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -15.054 -0.820 -1.866 1.00 0.00 H new ATOM 388 N LYS A 28 -11.983 0.100 -1.368 1.00 0.00 N ATOM 389 CA LYS A 28 -11.004 0.506 -0.326 1.00 0.00 C ATOM 390 C LYS A 28 -10.901 2.029 -0.241 1.00 0.00 C ATOM 391 O LYS A 28 -11.741 2.760 -0.727 1.00 0.00 O ATOM 392 CB LYS A 28 -9.632 -0.120 -0.660 1.00 0.00 C ATOM 393 CG LYS A 28 -8.741 0.831 -1.488 1.00 0.00 C ATOM 394 CD LYS A 28 -9.544 1.498 -2.612 1.00 0.00 C ATOM 395 CE LYS A 28 -9.405 3.017 -2.503 1.00 0.00 C ATOM 396 NZ LYS A 28 -9.170 3.593 -3.856 1.00 0.00 N ATOM 0 H LYS A 28 -11.570 -0.207 -2.249 1.00 0.00 H new ATOM 0 HA LYS A 28 -11.339 0.147 0.647 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -9.119 -0.381 0.266 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -9.783 -1.047 -1.213 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -8.316 1.595 -0.837 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -7.906 0.274 -1.914 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -9.184 1.158 -3.583 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -10.594 1.212 -2.543 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -10.307 3.445 -2.066 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -8.578 3.270 -1.840 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -8.778 4.552 -3.762 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -8.498 2.994 -4.376 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -10.070 3.636 -4.376 1.00 0.00 H new ATOM 410 N ASP A 29 -9.862 2.492 0.382 1.00 0.00 N ATOM 411 CA ASP A 29 -9.638 3.957 0.537 1.00 0.00 C ATOM 412 C ASP A 29 -8.137 4.212 0.693 1.00 0.00 C ATOM 413 O ASP A 29 -7.618 5.218 0.260 1.00 0.00 O ATOM 414 CB ASP A 29 -10.372 4.462 1.781 1.00 0.00 C ATOM 415 CG ASP A 29 -11.717 5.067 1.374 1.00 0.00 C ATOM 416 OD1 ASP A 29 -12.658 4.310 1.210 1.00 0.00 O ATOM 417 OD2 ASP A 29 -11.780 6.276 1.232 1.00 0.00 O ATOM 0 H ASP A 29 -9.140 1.907 0.801 1.00 0.00 H new ATOM 0 HA ASP A 29 -10.017 4.483 -0.339 1.00 0.00 H new ATOM 0 HB2 ASP A 29 -10.528 3.642 2.481 1.00 0.00 H new ATOM 0 HB3 ASP A 29 -9.767 5.209 2.295 1.00 0.00 H new ATOM 422 N ILE A 30 -7.437 3.294 1.308 1.00 0.00 N ATOM 423 CA ILE A 30 -5.974 3.451 1.491 1.00 0.00 C ATOM 424 C ILE A 30 -5.361 3.945 0.190 1.00 0.00 C ATOM 425 O ILE A 30 -4.459 4.759 0.177 1.00 0.00 O ATOM 426 CB ILE A 30 -5.359 2.099 1.872 1.00 0.00 C ATOM 427 CG1 ILE A 30 -6.237 0.943 1.344 1.00 0.00 C ATOM 428 CG2 ILE A 30 -5.218 2.017 3.396 1.00 0.00 C ATOM 429 CD1 ILE A 30 -7.195 0.436 2.431 1.00 0.00 C ATOM 0 H ILE A 30 -7.827 2.434 1.694 1.00 0.00 H new ATOM 0 HA ILE A 30 -5.776 4.171 2.285 1.00 0.00 H new ATOM 0 HB ILE A 30 -4.372 2.009 1.418 1.00 0.00 H new ATOM 0 HG12 ILE A 30 -6.809 1.282 0.480 1.00 0.00 H new ATOM 0 HG13 ILE A 30 -5.601 0.125 1.005 1.00 0.00 H new ATOM 0 HG21 ILE A 30 -4.781 1.057 3.670 1.00 0.00 H new ATOM 0 HG22 ILE A 30 -4.572 2.822 3.746 1.00 0.00 H new ATOM 0 HG23 ILE A 30 -6.201 2.113 3.858 1.00 0.00 H new ATOM 0 HD11 ILE A 30 -7.801 -0.377 2.032 1.00 0.00 H new ATOM 0 HD12 ILE A 30 -6.620 0.075 3.284 1.00 0.00 H new ATOM 0 HD13 ILE A 30 -7.846 1.250 2.751 1.00 0.00 H new ATOM 441 N ALA A 31 -5.859 3.459 -0.904 1.00 0.00 N ATOM 442 CA ALA A 31 -5.328 3.886 -2.230 1.00 0.00 C ATOM 443 C ALA A 31 -5.496 5.396 -2.396 1.00 0.00 C ATOM 444 O ALA A 31 -4.923 5.998 -3.280 1.00 0.00 O ATOM 445 CB ALA A 31 -6.100 3.173 -3.339 1.00 0.00 C ATOM 0 H ALA A 31 -6.618 2.778 -0.942 1.00 0.00 H new ATOM 0 HA ALA A 31 -4.270 3.630 -2.290 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -5.713 3.484 -4.309 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -5.982 2.095 -3.230 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -7.157 3.431 -3.270 1.00 0.00 H new ATOM 451 N THR A 32 -6.279 6.014 -1.559 1.00 0.00 N ATOM 452 CA THR A 32 -6.489 7.482 -1.675 1.00 0.00 C ATOM 453 C THR A 32 -5.224 8.215 -1.237 1.00 0.00 C ATOM 454 O THR A 32 -5.019 9.369 -1.557 1.00 0.00 O ATOM 455 CB THR A 32 -7.664 7.896 -0.784 1.00 0.00 C ATOM 456 OG1 THR A 32 -8.091 9.202 -1.142 1.00 0.00 O ATOM 457 CG2 THR A 32 -7.227 7.883 0.680 1.00 0.00 C ATOM 0 H THR A 32 -6.785 5.564 -0.796 1.00 0.00 H new ATOM 0 HA THR A 32 -6.711 7.740 -2.710 1.00 0.00 H new ATOM 0 HB THR A 32 -8.487 7.195 -0.920 1.00 0.00 H new ATOM 0 HG1 THR A 32 -8.844 9.467 -0.574 1.00 0.00 H new ATOM 0 HG21 THR A 32 -8.064 8.178 1.312 1.00 0.00 H new ATOM 0 HG22 THR A 32 -6.901 6.879 0.954 1.00 0.00 H new ATOM 0 HG23 THR A 32 -6.403 8.582 0.820 1.00 0.00 H new ATOM 465 N GLU A 33 -4.375 7.553 -0.505 1.00 0.00 N ATOM 466 CA GLU A 33 -3.124 8.211 -0.043 1.00 0.00 C ATOM 467 C GLU A 33 -1.934 7.686 -0.851 1.00 0.00 C ATOM 468 O GLU A 33 -0.891 8.305 -0.908 1.00 0.00 O ATOM 469 CB GLU A 33 -2.908 7.907 1.440 1.00 0.00 C ATOM 470 CG GLU A 33 -3.191 6.429 1.711 1.00 0.00 C ATOM 471 CD GLU A 33 -2.524 6.018 3.025 1.00 0.00 C ATOM 472 OE1 GLU A 33 -1.337 5.735 3.000 1.00 0.00 O ATOM 473 OE2 GLU A 33 -3.210 5.992 4.033 1.00 0.00 O ATOM 0 H GLU A 33 -4.493 6.585 -0.207 1.00 0.00 H new ATOM 0 HA GLU A 33 -3.208 9.288 -0.187 1.00 0.00 H new ATOM 0 HB2 GLU A 33 -1.884 8.149 1.725 1.00 0.00 H new ATOM 0 HB3 GLU A 33 -3.564 8.530 2.048 1.00 0.00 H new ATOM 0 HG2 GLU A 33 -4.266 6.257 1.766 1.00 0.00 H new ATOM 0 HG3 GLU A 33 -2.812 5.818 0.891 1.00 0.00 H new ATOM 480 N CYS A 34 -2.079 6.546 -1.472 1.00 0.00 N ATOM 481 CA CYS A 34 -0.951 5.986 -2.268 1.00 0.00 C ATOM 482 C CYS A 34 -0.979 6.543 -3.696 1.00 0.00 C ATOM 483 O CYS A 34 -0.175 6.173 -4.528 1.00 0.00 O ATOM 484 CB CYS A 34 -1.062 4.463 -2.306 1.00 0.00 C ATOM 485 SG CYS A 34 0.099 3.751 -1.114 1.00 0.00 S ATOM 0 H CYS A 34 -2.928 5.980 -1.462 1.00 0.00 H new ATOM 0 HA CYS A 34 -0.009 6.272 -1.799 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -2.080 4.155 -2.069 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -0.843 4.095 -3.309 1.00 0.00 H new ATOM 490 N CYS A 35 -1.885 7.440 -3.985 1.00 0.00 N ATOM 491 CA CYS A 35 -1.940 8.026 -5.358 1.00 0.00 C ATOM 492 C CYS A 35 -0.521 8.389 -5.789 1.00 0.00 C ATOM 493 O CYS A 35 -0.202 8.428 -6.961 1.00 0.00 O ATOM 494 CB CYS A 35 -2.800 9.291 -5.340 1.00 0.00 C ATOM 495 SG CYS A 35 -4.308 9.000 -6.293 1.00 0.00 S ATOM 0 H CYS A 35 -2.587 7.791 -3.333 1.00 0.00 H new ATOM 0 HA CYS A 35 -2.373 7.306 -6.053 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -3.051 9.560 -4.314 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -2.245 10.128 -5.762 1.00 0.00 H new ATOM 500 N GLY A 36 0.330 8.658 -4.840 1.00 0.00 N ATOM 501 CA GLY A 36 1.736 9.022 -5.173 1.00 0.00 C ATOM 502 C GLY A 36 2.279 9.963 -4.097 1.00 0.00 C ATOM 503 O GLY A 36 2.890 10.970 -4.390 1.00 0.00 O ATOM 0 H GLY A 36 0.112 8.642 -3.844 1.00 0.00 H new ATOM 0 HA2 GLY A 36 2.352 8.125 -5.233 1.00 0.00 H new ATOM 0 HA3 GLY A 36 1.778 9.504 -6.150 1.00 0.00 H new ATOM 507 N ASN A 37 2.056 9.642 -2.850 1.00 0.00 N ATOM 508 CA ASN A 37 2.555 10.521 -1.756 1.00 0.00 C ATOM 509 C ASN A 37 2.721 9.707 -0.470 1.00 0.00 C ATOM 510 O ASN A 37 3.782 9.676 0.121 1.00 0.00 O ATOM 511 CB ASN A 37 1.553 11.652 -1.517 1.00 0.00 C ATOM 512 CG ASN A 37 2.215 12.750 -0.683 1.00 0.00 C ATOM 513 OD1 ASN A 37 2.450 13.839 -1.168 1.00 0.00 O ATOM 514 ND2 ASN A 37 2.529 12.508 0.560 1.00 0.00 N ATOM 0 H ASN A 37 1.551 8.811 -2.544 1.00 0.00 H new ATOM 0 HA ASN A 37 3.520 10.940 -2.042 1.00 0.00 H new ATOM 0 HB2 ASN A 37 1.213 12.059 -2.469 1.00 0.00 H new ATOM 0 HB3 ASN A 37 0.672 11.269 -1.001 1.00 0.00 H new ATOM 0 HD21 ASN A 37 2.972 13.233 1.125 1.00 0.00 H new ATOM 0 HD22 ASN A 37 2.332 11.594 0.967 1.00 0.00 H new ATOM 521 N GLN A 38 1.681 9.053 -0.028 1.00 0.00 N ATOM 522 CA GLN A 38 1.789 8.251 1.224 1.00 0.00 C ATOM 523 C GLN A 38 1.598 6.765 0.914 1.00 0.00 C ATOM 524 O GLN A 38 0.649 6.370 0.265 1.00 0.00 O ATOM 525 CB GLN A 38 0.715 8.706 2.216 1.00 0.00 C ATOM 526 CG GLN A 38 1.387 9.219 3.493 1.00 0.00 C ATOM 527 CD GLN A 38 0.316 9.626 4.507 1.00 0.00 C ATOM 528 OE1 GLN A 38 -0.351 10.626 4.334 1.00 0.00 O ATOM 529 NE2 GLN A 38 0.122 8.886 5.565 1.00 0.00 N ATOM 0 H GLN A 38 0.765 9.039 -0.477 1.00 0.00 H new ATOM 0 HA GLN A 38 2.778 8.401 1.658 1.00 0.00 H new ATOM 0 HB2 GLN A 38 0.104 9.492 1.772 1.00 0.00 H new ATOM 0 HB3 GLN A 38 0.047 7.877 2.451 1.00 0.00 H new ATOM 0 HG2 GLN A 38 2.027 8.445 3.916 1.00 0.00 H new ATOM 0 HG3 GLN A 38 2.027 10.071 3.263 1.00 0.00 H new ATOM 0 HE21 GLN A 38 0.683 8.046 5.710 1.00 0.00 H new ATOM 0 HE22 GLN A 38 -0.590 9.148 6.247 1.00 0.00 H new ATOM 538 N CYS A 39 2.494 5.939 1.382 1.00 0.00 N ATOM 539 CA CYS A 39 2.377 4.474 1.132 1.00 0.00 C ATOM 540 C CYS A 39 3.150 3.724 2.219 1.00 0.00 C ATOM 541 O CYS A 39 3.799 4.323 3.054 1.00 0.00 O ATOM 542 CB CYS A 39 2.973 4.136 -0.237 1.00 0.00 C ATOM 543 SG CYS A 39 1.849 4.663 -1.549 1.00 0.00 S ATOM 0 H CYS A 39 3.307 6.218 1.930 1.00 0.00 H new ATOM 0 HA CYS A 39 1.327 4.181 1.149 1.00 0.00 H new ATOM 0 HB2 CYS A 39 3.938 4.629 -0.354 1.00 0.00 H new ATOM 0 HB3 CYS A 39 3.152 3.063 -0.310 1.00 0.00 H new ATOM 548 N SER A 40 3.092 2.420 2.220 1.00 0.00 N ATOM 549 CA SER A 40 3.831 1.645 3.257 1.00 0.00 C ATOM 550 C SER A 40 3.459 0.164 3.163 1.00 0.00 C ATOM 551 O SER A 40 2.344 -0.188 2.834 1.00 0.00 O ATOM 552 CB SER A 40 3.476 2.179 4.646 1.00 0.00 C ATOM 553 OG SER A 40 2.262 2.916 4.572 1.00 0.00 O ATOM 0 H SER A 40 2.566 1.859 1.550 1.00 0.00 H new ATOM 0 HA SER A 40 4.903 1.754 3.091 1.00 0.00 H new ATOM 0 HB2 SER A 40 3.371 1.353 5.349 1.00 0.00 H new ATOM 0 HB3 SER A 40 4.278 2.815 5.019 1.00 0.00 H new ATOM 0 HG SER A 40 2.032 3.258 5.461 1.00 0.00 H new ATOM 559 N ASP A 41 4.390 -0.706 3.448 1.00 0.00 N ATOM 560 CA ASP A 41 4.103 -2.160 3.377 1.00 0.00 C ATOM 561 C ASP A 41 2.937 -2.499 4.306 1.00 0.00 C ATOM 562 O ASP A 41 2.031 -3.223 3.940 1.00 0.00 O ATOM 563 CB ASP A 41 5.345 -2.937 3.810 1.00 0.00 C ATOM 564 CG ASP A 41 6.601 -2.251 3.270 1.00 0.00 C ATOM 565 OD1 ASP A 41 7.055 -1.309 3.899 1.00 0.00 O ATOM 566 OD2 ASP A 41 7.088 -2.678 2.235 1.00 0.00 O ATOM 0 H ASP A 41 5.341 -0.467 3.728 1.00 0.00 H new ATOM 0 HA ASP A 41 3.838 -2.432 2.355 1.00 0.00 H new ATOM 0 HB2 ASP A 41 5.389 -2.993 4.898 1.00 0.00 H new ATOM 0 HB3 ASP A 41 5.292 -3.961 3.440 1.00 0.00 H new ATOM 571 N ASP A 42 2.945 -1.981 5.504 1.00 0.00 N ATOM 572 CA ASP A 42 1.828 -2.277 6.444 1.00 0.00 C ATOM 573 C ASP A 42 0.555 -1.616 5.917 1.00 0.00 C ATOM 574 O ASP A 42 -0.546 -2.058 6.180 1.00 0.00 O ATOM 575 CB ASP A 42 2.160 -1.721 7.831 1.00 0.00 C ATOM 576 CG ASP A 42 2.788 -0.333 7.690 1.00 0.00 C ATOM 577 OD1 ASP A 42 2.177 0.509 7.052 1.00 0.00 O ATOM 578 OD2 ASP A 42 3.867 -0.136 8.222 1.00 0.00 O ATOM 0 H ASP A 42 3.673 -1.368 5.871 1.00 0.00 H new ATOM 0 HA ASP A 42 1.683 -3.355 6.520 1.00 0.00 H new ATOM 0 HB2 ASP A 42 1.256 -1.662 8.437 1.00 0.00 H new ATOM 0 HB3 ASP A 42 2.847 -2.391 8.348 1.00 0.00 H new ATOM 583 N TYR A 43 0.707 -0.562 5.168 1.00 0.00 N ATOM 584 CA TYR A 43 -0.476 0.142 4.602 1.00 0.00 C ATOM 585 C TYR A 43 -1.074 -0.716 3.483 1.00 0.00 C ATOM 586 O TYR A 43 -2.208 -0.535 3.084 1.00 0.00 O ATOM 587 CB TYR A 43 -0.012 1.506 4.062 1.00 0.00 C ATOM 588 CG TYR A 43 -0.822 1.923 2.854 1.00 0.00 C ATOM 589 CD1 TYR A 43 -0.597 1.306 1.615 1.00 0.00 C ATOM 590 CD2 TYR A 43 -1.788 2.929 2.971 1.00 0.00 C ATOM 591 CE1 TYR A 43 -1.340 1.693 0.495 1.00 0.00 C ATOM 592 CE2 TYR A 43 -2.530 3.319 1.849 1.00 0.00 C ATOM 593 CZ TYR A 43 -2.307 2.700 0.610 1.00 0.00 C ATOM 594 OH TYR A 43 -3.040 3.080 -0.493 1.00 0.00 O ATOM 0 H TYR A 43 1.609 -0.154 4.921 1.00 0.00 H new ATOM 0 HA TYR A 43 -1.241 0.301 5.362 1.00 0.00 H new ATOM 0 HB2 TYR A 43 -0.106 2.260 4.843 1.00 0.00 H new ATOM 0 HB3 TYR A 43 1.043 1.454 3.795 1.00 0.00 H new ATOM 0 HD1 TYR A 43 0.150 0.532 1.526 1.00 0.00 H new ATOM 0 HD2 TYR A 43 -1.961 3.404 3.925 1.00 0.00 H new ATOM 0 HE1 TYR A 43 -1.168 1.216 -0.458 1.00 0.00 H new ATOM 0 HE2 TYR A 43 -3.274 4.097 1.938 1.00 0.00 H new ATOM 0 HH TYR A 43 -3.237 4.039 -0.440 1.00 0.00 H new ATOM 604 N ILE A 44 -0.315 -1.641 2.971 1.00 0.00 N ATOM 605 CA ILE A 44 -0.828 -2.507 1.874 1.00 0.00 C ATOM 606 C ILE A 44 -1.789 -3.551 2.459 1.00 0.00 C ATOM 607 O ILE A 44 -2.735 -3.965 1.818 1.00 0.00 O ATOM 608 CB ILE A 44 0.372 -3.176 1.164 1.00 0.00 C ATOM 609 CG1 ILE A 44 0.402 -2.720 -0.293 1.00 0.00 C ATOM 610 CG2 ILE A 44 0.272 -4.708 1.205 1.00 0.00 C ATOM 611 CD1 ILE A 44 1.200 -1.421 -0.409 1.00 0.00 C ATOM 0 H ILE A 44 0.642 -1.836 3.265 1.00 0.00 H new ATOM 0 HA ILE A 44 -1.378 -1.916 1.141 1.00 0.00 H new ATOM 0 HB ILE A 44 1.283 -2.881 1.684 1.00 0.00 H new ATOM 0 HG12 ILE A 44 0.853 -3.492 -0.917 1.00 0.00 H new ATOM 0 HG13 ILE A 44 -0.614 -2.568 -0.658 1.00 0.00 H new ATOM 0 HG21 ILE A 44 1.133 -5.143 0.696 1.00 0.00 H new ATOM 0 HG22 ILE A 44 0.256 -5.044 2.242 1.00 0.00 H new ATOM 0 HG23 ILE A 44 -0.643 -5.026 0.706 1.00 0.00 H new ATOM 0 HD11 ILE A 44 1.220 -1.098 -1.450 1.00 0.00 H new ATOM 0 HD12 ILE A 44 0.730 -0.650 0.202 1.00 0.00 H new ATOM 0 HD13 ILE A 44 2.220 -1.588 -0.062 1.00 0.00 H new ATOM 623 N ARG A 45 -1.551 -3.980 3.666 1.00 0.00 N ATOM 624 CA ARG A 45 -2.447 -4.996 4.285 1.00 0.00 C ATOM 625 C ARG A 45 -3.903 -4.535 4.178 1.00 0.00 C ATOM 626 O ARG A 45 -4.777 -5.294 3.806 1.00 0.00 O ATOM 627 CB ARG A 45 -2.074 -5.176 5.758 1.00 0.00 C ATOM 628 CG ARG A 45 -1.040 -6.297 5.893 1.00 0.00 C ATOM 629 CD ARG A 45 -1.753 -7.620 6.176 1.00 0.00 C ATOM 630 NE ARG A 45 -0.742 -8.691 6.408 1.00 0.00 N ATOM 631 CZ ARG A 45 -0.348 -9.443 5.417 1.00 0.00 C ATOM 632 NH1 ARG A 45 0.409 -8.943 4.480 1.00 0.00 N ATOM 633 NH2 ARG A 45 -0.711 -10.695 5.364 1.00 0.00 N ATOM 0 H ARG A 45 -0.775 -3.671 4.251 1.00 0.00 H new ATOM 0 HA ARG A 45 -2.331 -5.945 3.762 1.00 0.00 H new ATOM 0 HB2 ARG A 45 -1.671 -4.246 6.158 1.00 0.00 H new ATOM 0 HB3 ARG A 45 -2.963 -5.415 6.342 1.00 0.00 H new ATOM 0 HG2 ARG A 45 -0.453 -6.377 4.978 1.00 0.00 H new ATOM 0 HG3 ARG A 45 -0.343 -6.068 6.699 1.00 0.00 H new ATOM 0 HD2 ARG A 45 -2.397 -7.518 7.049 1.00 0.00 H new ATOM 0 HD3 ARG A 45 -2.394 -7.887 5.336 1.00 0.00 H new ATOM 0 HE ARG A 45 -0.358 -8.836 7.342 1.00 0.00 H new ATOM 0 HH11 ARG A 45 0.693 -7.964 4.522 1.00 0.00 H new ATOM 0 HH12 ARG A 45 0.717 -9.531 3.705 1.00 0.00 H new ATOM 0 HH21 ARG A 45 -1.303 -11.086 6.097 1.00 0.00 H new ATOM 0 HH22 ARG A 45 -0.403 -11.283 4.589 1.00 0.00 H new ATOM 647 N SER A 46 -4.176 -3.301 4.506 1.00 0.00 N ATOM 648 CA SER A 46 -5.582 -2.805 4.429 1.00 0.00 C ATOM 649 C SER A 46 -5.959 -2.520 2.974 1.00 0.00 C ATOM 650 O SER A 46 -7.099 -2.238 2.665 1.00 0.00 O ATOM 651 CB SER A 46 -5.718 -1.527 5.257 1.00 0.00 C ATOM 652 OG SER A 46 -4.466 -0.853 5.292 1.00 0.00 O ATOM 0 H SER A 46 -3.490 -2.616 4.823 1.00 0.00 H new ATOM 0 HA SER A 46 -6.252 -3.568 4.825 1.00 0.00 H new ATOM 0 HB2 SER A 46 -6.480 -0.879 4.824 1.00 0.00 H new ATOM 0 HB3 SER A 46 -6.042 -1.769 6.269 1.00 0.00 H new ATOM 0 HG SER A 46 -4.551 -0.032 5.821 1.00 0.00 H new ATOM 658 N ALA A 47 -5.023 -2.605 2.073 1.00 0.00 N ATOM 659 CA ALA A 47 -5.350 -2.353 0.642 1.00 0.00 C ATOM 660 C ALA A 47 -5.423 -3.700 -0.089 1.00 0.00 C ATOM 661 O ALA A 47 -5.947 -3.806 -1.179 1.00 0.00 O ATOM 662 CB ALA A 47 -4.275 -1.459 0.019 1.00 0.00 C ATOM 0 H ALA A 47 -4.048 -2.837 2.263 1.00 0.00 H new ATOM 0 HA ALA A 47 -6.310 -1.844 0.557 1.00 0.00 H new ATOM 0 HB1 ALA A 47 -4.516 -1.276 -1.028 1.00 0.00 H new ATOM 0 HB2 ALA A 47 -4.236 -0.510 0.554 1.00 0.00 H new ATOM 0 HB3 ALA A 47 -3.306 -1.954 0.087 1.00 0.00 H new ATOM 668 N CYS A 48 -4.917 -4.731 0.533 1.00 0.00 N ATOM 669 CA CYS A 48 -4.957 -6.100 -0.064 1.00 0.00 C ATOM 670 C CYS A 48 -5.881 -6.980 0.779 1.00 0.00 C ATOM 671 O CYS A 48 -6.587 -7.824 0.265 1.00 0.00 O ATOM 672 CB CYS A 48 -3.538 -6.685 -0.071 1.00 0.00 C ATOM 673 SG CYS A 48 -2.847 -6.670 -1.740 1.00 0.00 S ATOM 0 H CYS A 48 -4.469 -4.682 1.448 1.00 0.00 H new ATOM 0 HA CYS A 48 -5.332 -6.057 -1.087 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -2.899 -6.108 0.597 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -3.559 -7.706 0.310 1.00 0.00 H new ATOM 678 N CYS A 49 -5.890 -6.789 2.070 1.00 0.00 N ATOM 679 CA CYS A 49 -6.780 -7.617 2.933 1.00 0.00 C ATOM 680 C CYS A 49 -7.027 -6.899 4.263 1.00 0.00 C ATOM 681 O CYS A 49 -6.512 -7.298 5.288 1.00 0.00 O ATOM 682 CB CYS A 49 -6.143 -8.988 3.198 1.00 0.00 C ATOM 683 SG CYS A 49 -4.335 -8.871 3.117 1.00 0.00 S ATOM 0 H CYS A 49 -5.323 -6.099 2.563 1.00 0.00 H new ATOM 0 HA CYS A 49 -7.729 -7.763 2.417 1.00 0.00 H new ATOM 0 HB2 CYS A 49 -6.447 -9.354 4.179 1.00 0.00 H new ATOM 0 HB3 CYS A 49 -6.500 -9.710 2.464 1.00 0.00 H new ATOM 688 N PRO A 50 -7.821 -5.860 4.199 1.00 0.00 N ATOM 689 CA PRO A 50 -8.180 -5.057 5.379 1.00 0.00 C ATOM 690 C PRO A 50 -9.252 -5.775 6.206 1.00 0.00 C ATOM 691 O PRO A 50 -9.501 -5.343 7.319 1.00 0.00 O ATOM 692 CB PRO A 50 -8.728 -3.759 4.777 1.00 0.00 C ATOM 693 CG PRO A 50 -9.165 -4.096 3.332 1.00 0.00 C ATOM 694 CD PRO A 50 -8.434 -5.392 2.939 1.00 0.00 C ATOM 695 OXT PRO A 50 -9.805 -6.743 5.710 1.00 0.00 O ATOM 0 HA PRO A 50 -7.342 -4.885 6.054 1.00 0.00 H new ATOM 0 HB2 PRO A 50 -9.570 -3.386 5.360 1.00 0.00 H new ATOM 0 HB3 PRO A 50 -7.967 -2.978 4.780 1.00 0.00 H new ATOM 0 HG2 PRO A 50 -10.245 -4.229 3.276 1.00 0.00 H new ATOM 0 HG3 PRO A 50 -8.908 -3.285 2.651 1.00 0.00 H new ATOM 0 HD2 PRO A 50 -9.125 -6.131 2.534 1.00 0.00 H new ATOM 0 HD3 PRO A 50 -7.680 -5.207 2.174 1.00 0.00 H new