USER MOD reduce.3.24.130724 H: found=0, std=0, add=351, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 348 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 NoAdj-H: A 30 HIS HD1 : A 30 HIS ND1 : A 54 ZNZN :(H bumps) USER MOD Single : A 1 SER N :NH3+ -113:sc= -2.23! (180deg=-5!) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 6 GLN : amide:sc= -0.663 K(o=-0.66,f=-1.6!) USER MOD Single : A 7 ASN : amide:sc= 0 K(o=0,f=-0.55) USER MOD Single : A 9 GLN : amide:sc= -0.894 X(o=-0.89,f=-0.57) USER MOD Single : A 12 CYS SG : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 GLN : amide:sc= -0.0703 X(o=-0.07,f=-0.16) USER MOD Single : A 31 GLN : amide:sc= -2.25! C(o=-2.2!,f=-6.6!) USER MOD Single : A 37 SER OG : rot 180:sc= 0.0147 USER MOD Single : A 40 MET CE :methyl 171:sc= -2.01! (180deg=-2.26!) USER MOD Single : A 43 ASN : amide:sc=-0.00671 K(o=-0.0067,f=-0.9) USER MOD Single : A 46 TYR OH : rot 30:sc= -0.123 USER MOD Single : A 50 ASN : amide:sc= -0.275 K(o=-0.27,f=-0.92) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -13.518 5.021 2.530 1.00 0.00 N ATOM 2 CA SER A 1 -12.363 5.933 2.743 1.00 0.00 C ATOM 3 C SER A 1 -11.337 5.817 1.594 1.00 0.00 C ATOM 4 O SER A 1 -11.362 4.862 0.798 1.00 0.00 O ATOM 5 CB SER A 1 -11.693 5.636 4.097 1.00 0.00 C ATOM 6 OG SER A 1 -12.604 5.803 5.178 1.00 0.00 O ATOM 0 H1 SER A 1 -14.376 5.582 2.356 1.00 0.00 H new ATOM 0 H2 SER A 1 -13.332 4.411 1.709 1.00 0.00 H new ATOM 0 H3 SER A 1 -13.655 4.431 3.376 1.00 0.00 H new ATOM 0 HA SER A 1 -12.738 6.957 2.752 1.00 0.00 H new ATOM 0 HB2 SER A 1 -11.309 4.616 4.098 1.00 0.00 H new ATOM 0 HB3 SER A 1 -10.838 6.299 4.234 1.00 0.00 H new ATOM 0 HG SER A 1 -12.149 5.605 6.023 1.00 0.00 H new ATOM 11 N VAL A 2 -10.459 6.792 1.494 1.00 0.00 N ATOM 12 CA VAL A 2 -9.418 6.783 0.492 1.00 0.00 C ATOM 13 C VAL A 2 -8.099 6.626 1.210 1.00 0.00 C ATOM 14 O VAL A 2 -7.881 7.256 2.261 1.00 0.00 O ATOM 15 CB VAL A 2 -9.415 8.100 -0.358 1.00 0.00 C ATOM 16 CG1 VAL A 2 -8.333 8.065 -1.437 1.00 0.00 C ATOM 17 CG2 VAL A 2 -10.780 8.340 -0.996 1.00 0.00 C ATOM 0 H VAL A 2 -10.448 7.610 2.103 1.00 0.00 H new ATOM 0 HA VAL A 2 -9.590 5.960 -0.202 1.00 0.00 H new ATOM 0 HB VAL A 2 -9.195 8.924 0.321 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -8.358 8.993 -2.008 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -7.355 7.954 -0.968 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -8.513 7.223 -2.105 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -10.752 9.260 -1.580 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -11.029 7.503 -1.648 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -11.536 8.429 -0.216 1.00 0.00 H new ATOM 27 N CYS A 3 -7.232 5.779 0.691 1.00 0.00 N ATOM 28 CA CYS A 3 -5.979 5.544 1.358 1.00 0.00 C ATOM 29 C CYS A 3 -4.942 6.556 0.847 1.00 0.00 C ATOM 30 O CYS A 3 -5.276 7.441 0.053 1.00 0.00 O ATOM 31 CB CYS A 3 -5.488 4.094 1.093 1.00 0.00 C ATOM 32 SG CYS A 3 -4.311 3.912 -0.277 1.00 0.00 S ATOM 0 H CYS A 3 -7.372 5.255 -0.173 1.00 0.00 H new ATOM 0 HA CYS A 3 -6.113 5.668 2.433 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -5.023 3.713 2.003 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -6.355 3.465 0.891 1.00 0.00 H new ATOM 37 N ALA A 4 -3.713 6.407 1.272 1.00 0.00 N ATOM 38 CA ALA A 4 -2.660 7.264 0.820 1.00 0.00 C ATOM 39 C ALA A 4 -2.037 6.613 -0.412 1.00 0.00 C ATOM 40 O ALA A 4 -1.612 5.488 -0.347 1.00 0.00 O ATOM 41 CB ALA A 4 -1.614 7.431 1.933 1.00 0.00 C ATOM 0 H ALA A 4 -3.421 5.691 1.937 1.00 0.00 H new ATOM 0 HA ALA A 4 -3.041 8.254 0.568 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -0.814 8.084 1.585 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -2.085 7.871 2.812 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -1.200 6.457 2.192 1.00 0.00 H new ATOM 47 N ALA A 5 -2.086 7.293 -1.546 1.00 0.00 N ATOM 48 CA ALA A 5 -1.435 6.851 -2.780 1.00 0.00 C ATOM 49 C ALA A 5 -1.601 7.903 -3.831 1.00 0.00 C ATOM 50 O ALA A 5 -2.650 8.550 -3.890 1.00 0.00 O ATOM 51 CB ALA A 5 -2.018 5.526 -3.305 1.00 0.00 C ATOM 0 H ALA A 5 -2.583 8.178 -1.642 1.00 0.00 H new ATOM 0 HA ALA A 5 -0.381 6.688 -2.554 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -1.503 5.240 -4.222 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -1.884 4.747 -2.555 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -3.081 5.652 -3.511 1.00 0.00 H new ATOM 57 N GLN A 6 -0.539 8.098 -4.646 1.00 0.00 N ATOM 58 CA GLN A 6 -0.544 9.045 -5.798 1.00 0.00 C ATOM 59 C GLN A 6 -1.811 8.847 -6.643 1.00 0.00 C ATOM 60 O GLN A 6 -2.476 9.800 -7.032 1.00 0.00 O ATOM 61 CB GLN A 6 0.670 8.696 -6.690 1.00 0.00 C ATOM 62 CG GLN A 6 2.015 8.702 -5.990 1.00 0.00 C ATOM 63 CD GLN A 6 3.112 8.088 -6.860 1.00 0.00 C ATOM 64 OE1 GLN A 6 3.771 8.767 -7.622 1.00 0.00 O ATOM 65 NE2 GLN A 6 3.310 6.791 -6.741 1.00 0.00 N ATOM 0 H GLN A 6 0.347 7.607 -4.529 1.00 0.00 H new ATOM 0 HA GLN A 6 -0.506 10.071 -5.431 1.00 0.00 H new ATOM 0 HB2 GLN A 6 0.509 7.709 -7.123 1.00 0.00 H new ATOM 0 HB3 GLN A 6 0.707 9.405 -7.517 1.00 0.00 H new ATOM 0 HG2 GLN A 6 2.286 9.726 -5.733 1.00 0.00 H new ATOM 0 HG3 GLN A 6 1.940 8.147 -5.055 1.00 0.00 H new ATOM 0 HE21 GLN A 6 2.742 6.246 -6.093 1.00 0.00 H new ATOM 0 HE22 GLN A 6 4.032 6.332 -7.297 1.00 0.00 H new ATOM 74 N ASN A 7 -2.119 7.602 -6.878 1.00 0.00 N ATOM 75 CA ASN A 7 -3.318 7.212 -7.586 1.00 0.00 C ATOM 76 C ASN A 7 -3.969 6.072 -6.869 1.00 0.00 C ATOM 77 O ASN A 7 -3.570 4.920 -7.030 1.00 0.00 O ATOM 78 CB ASN A 7 -3.038 6.799 -9.063 1.00 0.00 C ATOM 79 CG ASN A 7 -2.556 7.924 -9.965 1.00 0.00 C ATOM 80 OD1 ASN A 7 -2.905 9.081 -9.777 1.00 0.00 O ATOM 81 ND2 ASN A 7 -1.761 7.588 -10.959 1.00 0.00 N ATOM 0 H ASN A 7 -1.541 6.816 -6.582 1.00 0.00 H new ATOM 0 HA ASN A 7 -3.976 8.081 -7.611 1.00 0.00 H new ATOM 0 HB2 ASN A 7 -2.291 6.005 -9.067 1.00 0.00 H new ATOM 0 HB3 ASN A 7 -3.951 6.380 -9.486 1.00 0.00 H new ATOM 0 HD21 ASN A 7 -1.417 8.302 -11.601 1.00 0.00 H new ATOM 0 HD22 ASN A 7 -1.489 6.613 -11.087 1.00 0.00 H new ATOM 88 N CYS A 8 -4.929 6.363 -6.033 1.00 0.00 N ATOM 89 CA CYS A 8 -5.596 5.311 -5.353 1.00 0.00 C ATOM 90 C CYS A 8 -6.826 4.879 -6.115 1.00 0.00 C ATOM 91 O CYS A 8 -7.770 5.631 -6.273 1.00 0.00 O ATOM 92 CB CYS A 8 -5.950 5.635 -3.894 1.00 0.00 C ATOM 93 SG CYS A 8 -6.749 4.231 -3.033 1.00 0.00 S ATOM 0 H CYS A 8 -5.255 7.305 -5.816 1.00 0.00 H new ATOM 0 HA CYS A 8 -4.884 4.487 -5.311 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -5.043 5.916 -3.358 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -6.616 6.498 -3.869 1.00 0.00 H new ATOM 98 N GLN A 9 -6.785 3.642 -6.570 1.00 0.00 N ATOM 99 CA GLN A 9 -7.885 2.999 -7.300 1.00 0.00 C ATOM 100 C GLN A 9 -9.049 2.682 -6.346 1.00 0.00 C ATOM 101 O GLN A 9 -10.125 2.285 -6.766 1.00 0.00 O ATOM 102 CB GLN A 9 -7.361 1.690 -7.906 1.00 0.00 C ATOM 103 CG GLN A 9 -6.161 1.858 -8.834 1.00 0.00 C ATOM 104 CD GLN A 9 -5.672 0.546 -9.415 1.00 0.00 C ATOM 105 OE1 GLN A 9 -6.443 -0.396 -9.601 1.00 0.00 O ATOM 106 NE2 GLN A 9 -4.396 0.471 -9.683 1.00 0.00 N ATOM 0 H GLN A 9 -5.975 3.035 -6.445 1.00 0.00 H new ATOM 0 HA GLN A 9 -8.245 3.670 -8.080 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -7.086 1.014 -7.096 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -8.169 1.212 -8.460 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -6.430 2.531 -9.648 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -5.347 2.331 -8.284 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -3.791 1.275 -9.514 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -4.004 -0.391 -10.061 1.00 0.00 H new ATOM 115 N ARG A 10 -8.770 2.872 -5.054 1.00 0.00 N ATOM 116 CA ARG A 10 -9.677 2.589 -3.942 1.00 0.00 C ATOM 117 C ARG A 10 -10.329 1.171 -4.061 1.00 0.00 C ATOM 118 O ARG A 10 -11.543 1.036 -3.993 1.00 0.00 O ATOM 119 CB ARG A 10 -10.742 3.713 -3.821 1.00 0.00 C ATOM 120 CG ARG A 10 -11.580 3.671 -2.542 1.00 0.00 C ATOM 121 CD ARG A 10 -12.633 4.774 -2.519 1.00 0.00 C ATOM 122 NE ARG A 10 -13.384 4.768 -1.250 1.00 0.00 N ATOM 123 CZ ARG A 10 -14.643 5.219 -1.077 1.00 0.00 C ATOM 124 NH1 ARG A 10 -15.311 5.773 -2.095 1.00 0.00 N ATOM 125 NH2 ARG A 10 -15.213 5.147 0.127 1.00 0.00 N ATOM 0 H ARG A 10 -7.871 3.241 -4.743 1.00 0.00 H new ATOM 0 HA ARG A 10 -9.092 2.575 -3.022 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -10.238 4.678 -3.877 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -11.412 3.653 -4.679 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -12.069 2.700 -2.459 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -10.927 3.774 -1.676 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -12.152 5.743 -2.655 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -13.322 4.640 -3.353 1.00 0.00 H new ATOM 0 HE ARG A 10 -12.909 4.389 -0.431 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -14.868 5.857 -3.010 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -16.263 6.112 -1.956 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -14.697 4.752 0.913 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -16.165 5.487 0.262 1.00 0.00 H new ATOM 139 N PRO A 11 -9.511 0.074 -4.237 1.00 0.00 N ATOM 140 CA PRO A 11 -10.056 -1.275 -4.335 1.00 0.00 C ATOM 141 C PRO A 11 -10.582 -1.734 -2.983 1.00 0.00 C ATOM 142 O PRO A 11 -9.892 -1.580 -1.942 1.00 0.00 O ATOM 143 CB PRO A 11 -8.840 -2.132 -4.770 1.00 0.00 C ATOM 144 CG PRO A 11 -7.797 -1.143 -5.183 1.00 0.00 C ATOM 145 CD PRO A 11 -8.049 0.064 -4.346 1.00 0.00 C ATOM 0 HA PRO A 11 -10.893 -1.348 -5.030 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -8.487 -2.760 -3.952 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -9.100 -2.798 -5.593 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -6.794 -1.536 -5.016 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -7.875 -0.909 -6.245 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -7.570 -0.012 -3.370 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -7.671 0.971 -4.817 1.00 0.00 H new ATOM 153 N CYS A 12 -11.780 -2.281 -2.991 1.00 0.00 N ATOM 154 CA CYS A 12 -12.436 -2.726 -1.794 1.00 0.00 C ATOM 155 C CYS A 12 -12.715 -4.213 -1.865 1.00 0.00 C ATOM 156 O CYS A 12 -13.587 -4.656 -2.619 1.00 0.00 O ATOM 157 CB CYS A 12 -13.747 -1.947 -1.580 1.00 0.00 C ATOM 158 SG CYS A 12 -14.693 -2.437 -0.111 1.00 0.00 S ATOM 0 H CYS A 12 -12.325 -2.428 -3.841 1.00 0.00 H new ATOM 0 HA CYS A 12 -11.776 -2.537 -0.948 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -13.514 -0.885 -1.507 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -14.377 -2.075 -2.460 1.00 0.00 H new ATOM 0 HG CYS A 12 -15.772 -1.717 -0.030 1.00 0.00 H new ATOM 164 N LYS A 13 -11.951 -4.973 -1.118 1.00 0.00 N ATOM 165 CA LYS A 13 -12.114 -6.407 -1.023 1.00 0.00 C ATOM 166 C LYS A 13 -11.669 -6.809 0.352 1.00 0.00 C ATOM 167 O LYS A 13 -11.018 -6.019 1.043 1.00 0.00 O ATOM 168 CB LYS A 13 -11.242 -7.182 -2.059 1.00 0.00 C ATOM 169 CG LYS A 13 -11.492 -6.856 -3.525 1.00 0.00 C ATOM 170 CD LYS A 13 -10.652 -7.748 -4.427 1.00 0.00 C ATOM 171 CE LYS A 13 -10.818 -7.382 -5.899 1.00 0.00 C ATOM 172 NZ LYS A 13 -10.077 -8.321 -6.790 1.00 0.00 N ATOM 0 H LYS A 13 -11.186 -4.609 -0.550 1.00 0.00 H new ATOM 0 HA LYS A 13 -13.157 -6.651 -1.224 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -10.193 -6.986 -1.838 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -11.404 -8.250 -1.913 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -12.549 -6.989 -3.757 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -11.253 -5.810 -3.716 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -9.602 -7.662 -4.147 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -10.938 -8.789 -4.277 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -11.876 -7.393 -6.159 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -10.460 -6.366 -6.064 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -10.214 -8.040 -7.782 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -9.063 -8.292 -6.559 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -10.436 -9.287 -6.652 1.00 0.00 H new ATOM 186 N ASP A 14 -12.033 -7.976 0.766 1.00 0.00 N ATOM 187 CA ASP A 14 -11.543 -8.503 2.020 1.00 0.00 C ATOM 188 C ASP A 14 -10.186 -9.148 1.815 1.00 0.00 C ATOM 189 O ASP A 14 -9.213 -8.793 2.492 1.00 0.00 O ATOM 190 CB ASP A 14 -12.546 -9.452 2.668 1.00 0.00 C ATOM 191 CG ASP A 14 -13.796 -8.722 3.151 1.00 0.00 C ATOM 192 OD1 ASP A 14 -14.709 -8.472 2.331 1.00 0.00 O ATOM 193 OD2 ASP A 14 -13.868 -8.372 4.362 1.00 0.00 O ATOM 0 H ASP A 14 -12.669 -8.593 0.262 1.00 0.00 H new ATOM 0 HA ASP A 14 -11.420 -7.676 2.719 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -12.831 -10.223 1.952 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -12.074 -9.958 3.510 1.00 0.00 H new ATOM 198 N LYS A 15 -10.106 -10.113 0.893 1.00 0.00 N ATOM 199 CA LYS A 15 -8.826 -10.684 0.505 1.00 0.00 C ATOM 200 C LYS A 15 -7.960 -9.651 -0.259 1.00 0.00 C ATOM 201 O LYS A 15 -7.997 -9.600 -1.486 1.00 0.00 O ATOM 202 CB LYS A 15 -9.008 -11.949 -0.391 1.00 0.00 C ATOM 203 CG LYS A 15 -9.763 -13.132 0.221 1.00 0.00 C ATOM 204 CD LYS A 15 -9.848 -14.292 -0.790 1.00 0.00 C ATOM 205 CE LYS A 15 -10.613 -15.509 -0.248 1.00 0.00 C ATOM 206 NZ LYS A 15 -10.722 -16.590 -1.275 1.00 0.00 N ATOM 0 H LYS A 15 -10.911 -10.509 0.408 1.00 0.00 H new ATOM 0 HA LYS A 15 -8.321 -10.971 1.428 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -9.529 -11.648 -1.300 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -8.019 -12.297 -0.691 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -9.257 -13.466 1.127 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -10.766 -12.821 0.513 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -10.336 -13.939 -1.699 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -8.840 -14.599 -1.068 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -10.105 -15.895 0.636 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -11.611 -15.202 0.066 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -11.244 -17.396 -0.876 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -11.228 -16.228 -2.108 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -9.770 -16.899 -1.556 1.00 0.00 H new ATOM 220 N VAL A 16 -7.267 -8.799 0.485 1.00 0.00 N ATOM 221 CA VAL A 16 -6.325 -7.825 -0.072 1.00 0.00 C ATOM 222 C VAL A 16 -5.557 -7.104 1.052 1.00 0.00 C ATOM 223 O VAL A 16 -6.095 -6.286 1.784 1.00 0.00 O ATOM 224 CB VAL A 16 -6.992 -6.784 -1.041 1.00 0.00 C ATOM 225 CG1 VAL A 16 -8.076 -5.993 -0.344 1.00 0.00 C ATOM 226 CG2 VAL A 16 -5.933 -5.852 -1.633 1.00 0.00 C ATOM 0 H VAL A 16 -7.340 -8.761 1.502 1.00 0.00 H new ATOM 0 HA VAL A 16 -5.624 -8.399 -0.679 1.00 0.00 H new ATOM 0 HB VAL A 16 -7.463 -7.337 -1.854 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -8.515 -5.283 -1.044 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -8.848 -6.673 0.016 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -7.647 -5.453 0.500 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -6.411 -5.137 -2.302 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -5.429 -5.316 -0.829 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -5.203 -6.439 -2.191 1.00 0.00 H new ATOM 236 N ASP A 17 -4.335 -7.491 1.212 1.00 0.00 N ATOM 237 CA ASP A 17 -3.446 -6.880 2.199 1.00 0.00 C ATOM 238 C ASP A 17 -2.947 -5.497 1.789 1.00 0.00 C ATOM 239 O ASP A 17 -2.776 -5.192 0.588 1.00 0.00 O ATOM 240 CB ASP A 17 -2.289 -7.815 2.563 1.00 0.00 C ATOM 241 CG ASP A 17 -2.773 -9.089 3.205 1.00 0.00 C ATOM 242 OD1 ASP A 17 -2.910 -9.122 4.452 1.00 0.00 O ATOM 243 OD2 ASP A 17 -3.056 -10.062 2.472 1.00 0.00 O ATOM 0 H ASP A 17 -3.904 -8.240 0.670 1.00 0.00 H new ATOM 0 HA ASP A 17 -4.048 -6.725 3.095 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -1.721 -8.055 1.664 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -1.609 -7.302 3.243 1.00 0.00 H new ATOM 248 N TRP A 18 -2.707 -4.684 2.800 1.00 0.00 N ATOM 249 CA TRP A 18 -2.310 -3.284 2.680 1.00 0.00 C ATOM 250 C TRP A 18 -0.892 -3.105 3.197 1.00 0.00 C ATOM 251 O TRP A 18 -0.388 -3.945 3.943 1.00 0.00 O ATOM 252 CB TRP A 18 -3.249 -2.406 3.521 1.00 0.00 C ATOM 253 CG TRP A 18 -4.702 -2.422 3.114 1.00 0.00 C ATOM 254 CD1 TRP A 18 -5.489 -3.514 2.888 1.00 0.00 C ATOM 255 CD2 TRP A 18 -5.544 -1.284 2.952 1.00 0.00 C ATOM 256 NE1 TRP A 18 -6.752 -3.124 2.544 1.00 0.00 N ATOM 257 CE2 TRP A 18 -6.821 -1.758 2.598 1.00 0.00 C ATOM 258 CE3 TRP A 18 -5.332 0.087 3.059 1.00 0.00 C ATOM 259 CZ2 TRP A 18 -7.892 -0.897 2.360 1.00 0.00 C ATOM 260 CZ3 TRP A 18 -6.388 0.940 2.833 1.00 0.00 C ATOM 261 CH2 TRP A 18 -7.655 0.452 2.481 1.00 0.00 C ATOM 0 H TRP A 18 -2.785 -4.989 3.770 1.00 0.00 H new ATOM 0 HA TRP A 18 -2.364 -2.993 1.631 1.00 0.00 H new ATOM 0 HB2 TRP A 18 -3.179 -2.724 4.561 1.00 0.00 H new ATOM 0 HB3 TRP A 18 -2.890 -1.378 3.478 1.00 0.00 H new ATOM 0 HD1 TRP A 18 -5.160 -4.539 2.969 1.00 0.00 H new ATOM 0 HE1 TRP A 18 -7.518 -3.748 2.289 1.00 0.00 H new ATOM 0 HE3 TRP A 18 -4.357 0.475 3.315 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 -8.868 -1.274 2.092 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 -6.238 2.005 2.928 1.00 0.00 H new ATOM 0 HH2 TRP A 18 -8.460 1.149 2.302 1.00 0.00 H new ATOM 272 N VAL A 19 -0.243 -2.024 2.815 1.00 0.00 N ATOM 273 CA VAL A 19 1.105 -1.751 3.245 1.00 0.00 C ATOM 274 C VAL A 19 1.176 -0.383 3.935 1.00 0.00 C ATOM 275 O VAL A 19 0.552 0.575 3.492 1.00 0.00 O ATOM 276 CB VAL A 19 2.140 -1.782 2.064 1.00 0.00 C ATOM 277 CG1 VAL A 19 2.308 -3.171 1.502 1.00 0.00 C ATOM 278 CG2 VAL A 19 1.739 -0.822 0.950 1.00 0.00 C ATOM 0 H VAL A 19 -0.638 -1.314 2.199 1.00 0.00 H new ATOM 0 HA VAL A 19 1.373 -2.544 3.943 1.00 0.00 H new ATOM 0 HB VAL A 19 3.096 -1.462 2.479 1.00 0.00 H new ATOM 0 HG11 VAL A 19 3.032 -3.149 0.688 1.00 0.00 H new ATOM 0 HG12 VAL A 19 2.664 -3.840 2.286 1.00 0.00 H new ATOM 0 HG13 VAL A 19 1.350 -3.530 1.126 1.00 0.00 H new ATOM 0 HG21 VAL A 19 2.476 -0.867 0.148 1.00 0.00 H new ATOM 0 HG22 VAL A 19 0.761 -1.105 0.561 1.00 0.00 H new ATOM 0 HG23 VAL A 19 1.693 0.193 1.344 1.00 0.00 H new ATOM 288 N GLN A 20 1.884 -0.326 5.022 1.00 0.00 N ATOM 289 CA GLN A 20 2.120 0.917 5.747 1.00 0.00 C ATOM 290 C GLN A 20 3.547 1.384 5.453 1.00 0.00 C ATOM 291 O GLN A 20 4.450 0.562 5.363 1.00 0.00 O ATOM 292 CB GLN A 20 1.915 0.695 7.258 1.00 0.00 C ATOM 293 CG GLN A 20 2.122 1.941 8.111 1.00 0.00 C ATOM 294 CD GLN A 20 1.879 1.704 9.592 1.00 0.00 C ATOM 295 OE1 GLN A 20 1.067 0.862 9.979 1.00 0.00 O ATOM 296 NE2 GLN A 20 2.573 2.437 10.428 1.00 0.00 N ATOM 0 H GLN A 20 2.325 -1.142 5.447 1.00 0.00 H new ATOM 0 HA GLN A 20 1.414 1.682 5.425 1.00 0.00 H new ATOM 0 HB2 GLN A 20 0.905 0.319 7.424 1.00 0.00 H new ATOM 0 HB3 GLN A 20 2.603 -0.080 7.596 1.00 0.00 H new ATOM 0 HG2 GLN A 20 3.140 2.304 7.971 1.00 0.00 H new ATOM 0 HG3 GLN A 20 1.453 2.727 7.762 1.00 0.00 H new ATOM 0 HE21 GLN A 20 3.237 3.125 10.073 1.00 0.00 H new ATOM 0 HE22 GLN A 20 2.449 2.319 11.434 1.00 0.00 H new ATOM 305 N CYS A 21 3.754 2.676 5.242 1.00 0.00 N ATOM 306 CA CYS A 21 5.105 3.139 4.989 1.00 0.00 C ATOM 307 C CYS A 21 5.791 3.523 6.285 1.00 0.00 C ATOM 308 O CYS A 21 5.555 4.600 6.852 1.00 0.00 O ATOM 309 CB CYS A 21 5.191 4.266 3.917 1.00 0.00 C ATOM 310 SG CYS A 21 4.434 5.836 4.358 1.00 0.00 S ATOM 0 H CYS A 21 3.032 3.397 5.241 1.00 0.00 H new ATOM 0 HA CYS A 21 5.646 2.299 4.553 1.00 0.00 H new ATOM 0 HB2 CYS A 21 6.242 4.444 3.690 1.00 0.00 H new ATOM 0 HB3 CYS A 21 4.723 3.905 3.001 1.00 0.00 H new ATOM 315 N ASP A 22 6.658 2.657 6.728 1.00 0.00 N ATOM 316 CA ASP A 22 7.382 2.810 8.010 1.00 0.00 C ATOM 317 C ASP A 22 8.604 3.717 7.850 1.00 0.00 C ATOM 318 O ASP A 22 9.502 3.730 8.678 1.00 0.00 O ATOM 319 CB ASP A 22 7.819 1.431 8.557 1.00 0.00 C ATOM 320 CG ASP A 22 6.655 0.541 9.003 1.00 0.00 C ATOM 321 OD1 ASP A 22 5.959 -0.038 8.144 1.00 0.00 O ATOM 322 OD2 ASP A 22 6.434 0.411 10.241 1.00 0.00 O ATOM 0 H ASP A 22 6.902 1.806 6.221 1.00 0.00 H new ATOM 0 HA ASP A 22 6.699 3.274 8.722 1.00 0.00 H new ATOM 0 HB2 ASP A 22 8.387 0.910 7.787 1.00 0.00 H new ATOM 0 HB3 ASP A 22 8.491 1.583 9.401 1.00 0.00 H new ATOM 327 N GLY A 23 8.588 4.534 6.806 1.00 0.00 N ATOM 328 CA GLY A 23 9.689 5.415 6.545 1.00 0.00 C ATOM 329 C GLY A 23 9.470 6.784 7.161 1.00 0.00 C ATOM 330 O GLY A 23 10.372 7.605 7.161 1.00 0.00 O ATOM 0 H GLY A 23 7.822 4.596 6.135 1.00 0.00 H new ATOM 0 HA2 GLY A 23 10.606 4.979 6.942 1.00 0.00 H new ATOM 0 HA3 GLY A 23 9.826 5.518 5.468 1.00 0.00 H new ATOM 334 N GLY A 24 8.265 7.036 7.692 1.00 0.00 N ATOM 335 CA GLY A 24 8.030 8.331 8.298 1.00 0.00 C ATOM 336 C GLY A 24 6.570 8.820 8.267 1.00 0.00 C ATOM 337 O GLY A 24 6.184 9.637 9.105 1.00 0.00 O ATOM 0 H GLY A 24 7.478 6.387 7.711 1.00 0.00 H new ATOM 0 HA2 GLY A 24 8.361 8.293 9.336 1.00 0.00 H new ATOM 0 HA3 GLY A 24 8.653 9.068 7.792 1.00 0.00 H new ATOM 341 N CYS A 25 5.742 8.331 7.327 1.00 0.00 N ATOM 342 CA CYS A 25 4.359 8.849 7.251 1.00 0.00 C ATOM 343 C CYS A 25 3.443 7.976 8.098 1.00 0.00 C ATOM 344 O CYS A 25 2.445 8.439 8.624 1.00 0.00 O ATOM 345 CB CYS A 25 3.822 8.841 5.816 1.00 0.00 C ATOM 346 SG CYS A 25 4.971 9.444 4.568 1.00 0.00 S ATOM 0 H CYS A 25 5.985 7.616 6.641 1.00 0.00 H new ATOM 0 HA CYS A 25 4.378 9.876 7.615 1.00 0.00 H new ATOM 0 HB2 CYS A 25 3.532 7.822 5.559 1.00 0.00 H new ATOM 0 HB3 CYS A 25 2.918 9.449 5.779 1.00 0.00 H new ATOM 351 N ASP A 26 3.817 6.692 8.206 1.00 0.00 N ATOM 352 CA ASP A 26 3.034 5.662 8.926 1.00 0.00 C ATOM 353 C ASP A 26 1.611 5.520 8.357 1.00 0.00 C ATOM 354 O ASP A 26 0.695 5.055 9.030 1.00 0.00 O ATOM 355 CB ASP A 26 3.012 5.924 10.454 1.00 0.00 C ATOM 356 CG ASP A 26 4.403 5.823 11.081 1.00 0.00 C ATOM 357 OD1 ASP A 26 4.805 4.698 11.469 1.00 0.00 O ATOM 358 OD2 ASP A 26 5.105 6.854 11.177 1.00 0.00 O ATOM 0 H ASP A 26 4.678 6.331 7.795 1.00 0.00 H new ATOM 0 HA ASP A 26 3.539 4.710 8.766 1.00 0.00 H new ATOM 0 HB2 ASP A 26 2.601 6.916 10.644 1.00 0.00 H new ATOM 0 HB3 ASP A 26 2.347 5.206 10.934 1.00 0.00 H new ATOM 363 N GLU A 27 1.459 5.857 7.086 1.00 0.00 N ATOM 364 CA GLU A 27 0.174 5.776 6.422 1.00 0.00 C ATOM 365 C GLU A 27 -0.013 4.466 5.684 1.00 0.00 C ATOM 366 O GLU A 27 0.953 3.721 5.465 1.00 0.00 O ATOM 367 CB GLU A 27 -0.083 6.974 5.521 1.00 0.00 C ATOM 368 CG GLU A 27 -0.203 8.284 6.292 1.00 0.00 C ATOM 369 CD GLU A 27 -0.745 9.416 5.445 1.00 0.00 C ATOM 370 OE1 GLU A 27 0.041 10.109 4.792 1.00 0.00 O ATOM 371 OE2 GLU A 27 -1.994 9.626 5.444 1.00 0.00 O ATOM 0 H GLU A 27 2.218 6.191 6.492 1.00 0.00 H new ATOM 0 HA GLU A 27 -0.580 5.803 7.209 1.00 0.00 H new ATOM 0 HB2 GLU A 27 0.728 7.058 4.797 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -1.000 6.806 4.955 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -0.856 8.135 7.152 1.00 0.00 H new ATOM 0 HG3 GLU A 27 0.777 8.563 6.680 1.00 0.00 H new ATOM 378 N TRP A 28 -1.249 4.210 5.280 1.00 0.00 N ATOM 379 CA TRP A 28 -1.632 2.942 4.643 1.00 0.00 C ATOM 380 C TRP A 28 -1.916 3.103 3.157 1.00 0.00 C ATOM 381 O TRP A 28 -2.683 3.986 2.746 1.00 0.00 O ATOM 382 CB TRP A 28 -2.831 2.323 5.357 1.00 0.00 C ATOM 383 CG TRP A 28 -2.526 1.883 6.749 1.00 0.00 C ATOM 384 CD1 TRP A 28 -2.472 2.656 7.868 1.00 0.00 C ATOM 385 CD2 TRP A 28 -2.236 0.546 7.168 1.00 0.00 C ATOM 386 NE1 TRP A 28 -2.146 1.882 8.952 1.00 0.00 N ATOM 387 CE2 TRP A 28 -2.009 0.583 8.553 1.00 0.00 C ATOM 388 CE3 TRP A 28 -2.148 -0.681 6.501 1.00 0.00 C ATOM 389 CZ2 TRP A 28 -1.686 -0.550 9.285 1.00 0.00 C ATOM 390 CZ3 TRP A 28 -1.841 -1.809 7.228 1.00 0.00 C ATOM 391 CH2 TRP A 28 -1.614 -1.738 8.614 1.00 0.00 C ATOM 0 H TRP A 28 -2.020 4.870 5.381 1.00 0.00 H new ATOM 0 HA TRP A 28 -0.780 2.268 4.734 1.00 0.00 H new ATOM 0 HB2 TRP A 28 -3.644 3.048 5.383 1.00 0.00 H new ATOM 0 HB3 TRP A 28 -3.185 1.467 4.782 1.00 0.00 H new ATOM 0 HD1 TRP A 28 -2.658 3.719 7.898 1.00 0.00 H new ATOM 0 HE1 TRP A 28 -2.025 2.223 9.906 1.00 0.00 H new ATOM 0 HE3 TRP A 28 -2.318 -0.742 5.436 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 -1.498 -0.495 10.347 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 -1.773 -2.763 6.726 1.00 0.00 H new ATOM 0 HH2 TRP A 28 -1.378 -2.640 9.159 1.00 0.00 H new ATOM 402 N PHE A 29 -1.282 2.243 2.371 1.00 0.00 N ATOM 403 CA PHE A 29 -1.372 2.249 0.913 1.00 0.00 C ATOM 404 C PHE A 29 -1.873 0.869 0.439 1.00 0.00 C ATOM 405 O PHE A 29 -1.748 -0.139 1.152 1.00 0.00 O ATOM 406 CB PHE A 29 0.049 2.479 0.314 1.00 0.00 C ATOM 407 CG PHE A 29 0.814 3.682 0.855 1.00 0.00 C ATOM 408 CD1 PHE A 29 1.278 3.680 2.151 1.00 0.00 C ATOM 409 CD2 PHE A 29 1.055 4.807 0.073 1.00 0.00 C ATOM 410 CE1 PHE A 29 1.949 4.740 2.657 1.00 0.00 C ATOM 411 CE2 PHE A 29 1.736 5.885 0.588 1.00 0.00 C ATOM 412 CZ PHE A 29 2.184 5.848 1.887 1.00 0.00 C ATOM 0 H PHE A 29 -0.678 1.506 2.734 1.00 0.00 H new ATOM 0 HA PHE A 29 -2.052 3.037 0.591 1.00 0.00 H new ATOM 0 HB2 PHE A 29 0.646 1.584 0.491 1.00 0.00 H new ATOM 0 HB3 PHE A 29 -0.047 2.590 -0.766 1.00 0.00 H new ATOM 0 HD1 PHE A 29 1.103 2.816 2.775 1.00 0.00 H new ATOM 0 HD2 PHE A 29 0.704 4.834 -0.948 1.00 0.00 H new ATOM 0 HE1 PHE A 29 2.303 4.712 3.677 1.00 0.00 H new ATOM 0 HE2 PHE A 29 1.918 6.756 -0.025 1.00 0.00 H new ATOM 0 HZ PHE A 29 2.720 6.690 2.299 1.00 0.00 H new ATOM 422 N HIS A 30 -2.452 0.825 -0.746 1.00 0.00 N ATOM 423 CA HIS A 30 -2.871 -0.452 -1.361 1.00 0.00 C ATOM 424 C HIS A 30 -1.771 -0.930 -2.251 1.00 0.00 C ATOM 425 O HIS A 30 -1.174 -0.130 -2.956 1.00 0.00 O ATOM 426 CB HIS A 30 -4.131 -0.314 -2.250 1.00 0.00 C ATOM 427 CG HIS A 30 -5.434 -0.106 -1.585 1.00 0.00 C ATOM 428 ND1 HIS A 30 -6.025 1.128 -1.492 1.00 0.00 N ATOM 429 CD2 HIS A 30 -6.317 -0.994 -1.084 1.00 0.00 C ATOM 430 CE1 HIS A 30 -7.233 0.986 -0.953 1.00 0.00 C ATOM 431 NE2 HIS A 30 -7.429 -0.292 -0.709 1.00 0.00 N ATOM 0 H HIS A 30 -2.649 1.649 -1.313 1.00 0.00 H new ATOM 0 HA HIS A 30 -3.094 -1.138 -0.544 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -3.968 0.521 -2.932 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -4.208 -1.214 -2.860 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -6.173 -2.061 -0.996 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -7.933 1.783 -0.750 1.00 0.00 H new ATOM 0 HE2 HIS A 30 -8.275 -0.695 -0.305 1.00 0.00 H new ATOM 439 N GLN A 31 -1.536 -2.225 -2.260 1.00 0.00 N ATOM 440 CA GLN A 31 -0.480 -2.794 -3.088 1.00 0.00 C ATOM 441 C GLN A 31 -0.656 -2.488 -4.581 1.00 0.00 C ATOM 442 O GLN A 31 0.264 -2.107 -5.227 1.00 0.00 O ATOM 443 CB GLN A 31 -0.271 -4.281 -2.843 1.00 0.00 C ATOM 444 CG GLN A 31 0.301 -4.605 -1.480 1.00 0.00 C ATOM 445 CD GLN A 31 0.449 -6.084 -1.248 1.00 0.00 C ATOM 446 OE1 GLN A 31 1.457 -6.664 -1.574 1.00 0.00 O ATOM 447 NE2 GLN A 31 -0.534 -6.684 -0.653 1.00 0.00 N ATOM 0 H GLN A 31 -2.057 -2.906 -1.707 1.00 0.00 H new ATOM 0 HA GLN A 31 0.433 -2.290 -2.771 1.00 0.00 H new ATOM 0 HB2 GLN A 31 -1.225 -4.795 -2.957 1.00 0.00 H new ATOM 0 HB3 GLN A 31 0.397 -4.675 -3.609 1.00 0.00 H new ATOM 0 HG2 GLN A 31 1.275 -4.126 -1.376 1.00 0.00 H new ATOM 0 HG3 GLN A 31 -0.345 -4.184 -0.710 1.00 0.00 H new ATOM 0 HE21 GLN A 31 -1.369 -6.160 -0.393 1.00 0.00 H new ATOM 0 HE22 GLN A 31 -0.472 -7.681 -0.445 1.00 0.00 H new ATOM 456 N VAL A 32 -1.844 -2.612 -5.107 1.00 0.00 N ATOM 457 CA VAL A 32 -2.019 -2.326 -6.529 1.00 0.00 C ATOM 458 C VAL A 32 -2.021 -0.803 -6.799 1.00 0.00 C ATOM 459 O VAL A 32 -1.470 -0.331 -7.781 1.00 0.00 O ATOM 460 CB VAL A 32 -3.321 -2.959 -7.080 1.00 0.00 C ATOM 461 CG1 VAL A 32 -4.507 -2.399 -6.352 1.00 0.00 C ATOM 462 CG2 VAL A 32 -3.454 -2.694 -8.553 1.00 0.00 C ATOM 0 H VAL A 32 -2.685 -2.898 -4.606 1.00 0.00 H new ATOM 0 HA VAL A 32 -1.171 -2.772 -7.049 1.00 0.00 H new ATOM 0 HB VAL A 32 -3.278 -4.037 -6.923 1.00 0.00 H new ATOM 0 HG11 VAL A 32 -5.420 -2.848 -6.744 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -4.420 -2.623 -5.289 1.00 0.00 H new ATOM 0 HG13 VAL A 32 -4.544 -1.319 -6.494 1.00 0.00 H new ATOM 0 HG21 VAL A 32 -4.374 -3.146 -8.922 1.00 0.00 H new ATOM 0 HG22 VAL A 32 -3.482 -1.619 -8.728 1.00 0.00 H new ATOM 0 HG23 VAL A 32 -2.602 -3.125 -9.079 1.00 0.00 H new ATOM 472 N CYS A 33 -2.624 -0.061 -5.890 1.00 0.00 N ATOM 473 CA CYS A 33 -2.812 1.373 -6.083 1.00 0.00 C ATOM 474 C CYS A 33 -1.480 2.144 -5.981 1.00 0.00 C ATOM 475 O CYS A 33 -1.281 3.142 -6.669 1.00 0.00 O ATOM 476 CB CYS A 33 -3.908 1.947 -5.138 1.00 0.00 C ATOM 477 SG CYS A 33 -3.383 2.414 -3.481 1.00 0.00 S ATOM 0 H CYS A 33 -2.993 -0.422 -5.010 1.00 0.00 H new ATOM 0 HA CYS A 33 -3.176 1.517 -7.100 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -4.345 2.824 -5.616 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -4.701 1.205 -5.047 1.00 0.00 H new ATOM 482 N VAL A 34 -0.567 1.675 -5.140 1.00 0.00 N ATOM 483 CA VAL A 34 0.699 2.325 -5.013 1.00 0.00 C ATOM 484 C VAL A 34 1.820 1.492 -5.702 1.00 0.00 C ATOM 485 O VAL A 34 3.018 1.799 -5.573 1.00 0.00 O ATOM 486 CB VAL A 34 1.037 2.557 -3.531 1.00 0.00 C ATOM 487 CG1 VAL A 34 1.677 1.365 -2.858 1.00 0.00 C ATOM 488 CG2 VAL A 34 1.775 3.836 -3.352 1.00 0.00 C ATOM 0 H VAL A 34 -0.692 0.854 -4.548 1.00 0.00 H new ATOM 0 HA VAL A 34 0.637 3.292 -5.512 1.00 0.00 H new ATOM 0 HB VAL A 34 0.094 2.665 -2.995 1.00 0.00 H new ATOM 0 HG11 VAL A 34 1.886 1.605 -1.815 1.00 0.00 H new ATOM 0 HG12 VAL A 34 0.999 0.513 -2.905 1.00 0.00 H new ATOM 0 HG13 VAL A 34 2.608 1.116 -3.367 1.00 0.00 H new ATOM 0 HG21 VAL A 34 2.004 3.979 -2.296 1.00 0.00 H new ATOM 0 HG22 VAL A 34 2.703 3.804 -3.923 1.00 0.00 H new ATOM 0 HG23 VAL A 34 1.160 4.664 -3.706 1.00 0.00 H new ATOM 498 N GLY A 35 1.396 0.501 -6.482 1.00 0.00 N ATOM 499 CA GLY A 35 2.337 -0.390 -7.176 1.00 0.00 C ATOM 500 C GLY A 35 3.349 -1.157 -6.288 1.00 0.00 C ATOM 501 O GLY A 35 4.554 -0.935 -6.380 1.00 0.00 O ATOM 0 H GLY A 35 0.413 0.291 -6.652 1.00 0.00 H new ATOM 0 HA2 GLY A 35 1.760 -1.120 -7.743 1.00 0.00 H new ATOM 0 HA3 GLY A 35 2.898 0.203 -7.898 1.00 0.00 H new ATOM 505 N VAL A 36 2.853 -2.055 -5.468 1.00 0.00 N ATOM 506 CA VAL A 36 3.645 -2.938 -4.640 1.00 0.00 C ATOM 507 C VAL A 36 3.358 -4.370 -5.093 1.00 0.00 C ATOM 508 O VAL A 36 2.253 -4.656 -5.568 1.00 0.00 O ATOM 509 CB VAL A 36 3.238 -2.783 -3.126 1.00 0.00 C ATOM 510 CG1 VAL A 36 3.908 -3.822 -2.214 1.00 0.00 C ATOM 511 CG2 VAL A 36 3.527 -1.390 -2.635 1.00 0.00 C ATOM 0 H VAL A 36 1.849 -2.196 -5.355 1.00 0.00 H new ATOM 0 HA VAL A 36 4.703 -2.696 -4.738 1.00 0.00 H new ATOM 0 HB VAL A 36 2.165 -2.966 -3.076 1.00 0.00 H new ATOM 0 HG11 VAL A 36 3.588 -3.663 -1.184 1.00 0.00 H new ATOM 0 HG12 VAL A 36 3.621 -4.824 -2.532 1.00 0.00 H new ATOM 0 HG13 VAL A 36 4.991 -3.717 -2.277 1.00 0.00 H new ATOM 0 HG21 VAL A 36 3.238 -1.306 -1.587 1.00 0.00 H new ATOM 0 HG22 VAL A 36 4.592 -1.183 -2.735 1.00 0.00 H new ATOM 0 HG23 VAL A 36 2.960 -0.671 -3.226 1.00 0.00 H new ATOM 521 N SER A 37 4.317 -5.260 -4.978 1.00 0.00 N ATOM 522 CA SER A 37 4.088 -6.621 -5.304 1.00 0.00 C ATOM 523 C SER A 37 3.752 -7.355 -4.004 1.00 0.00 C ATOM 524 O SER A 37 4.276 -6.986 -2.934 1.00 0.00 O ATOM 525 CB SER A 37 5.339 -7.186 -5.968 1.00 0.00 C ATOM 526 OG SER A 37 6.480 -6.959 -5.151 1.00 0.00 O ATOM 0 H SER A 37 5.263 -5.050 -4.658 1.00 0.00 H new ATOM 0 HA SER A 37 3.260 -6.740 -6.003 1.00 0.00 H new ATOM 0 HB2 SER A 37 5.215 -8.255 -6.141 1.00 0.00 H new ATOM 0 HB3 SER A 37 5.483 -6.720 -6.943 1.00 0.00 H new ATOM 0 HG SER A 37 7.275 -7.329 -5.589 1.00 0.00 H new ATOM 532 N PRO A 38 2.901 -8.398 -4.059 1.00 0.00 N ATOM 533 CA PRO A 38 2.456 -9.138 -2.847 1.00 0.00 C ATOM 534 C PRO A 38 3.639 -9.694 -2.038 1.00 0.00 C ATOM 535 O PRO A 38 3.565 -9.862 -0.837 1.00 0.00 O ATOM 536 CB PRO A 38 1.612 -10.294 -3.430 1.00 0.00 C ATOM 537 CG PRO A 38 1.998 -10.363 -4.873 1.00 0.00 C ATOM 538 CD PRO A 38 2.294 -8.953 -5.284 1.00 0.00 C ATOM 0 HA PRO A 38 1.911 -8.499 -2.153 1.00 0.00 H new ATOM 0 HB2 PRO A 38 1.823 -11.234 -2.919 1.00 0.00 H new ATOM 0 HB3 PRO A 38 0.545 -10.101 -3.315 1.00 0.00 H new ATOM 0 HG2 PRO A 38 2.869 -11.003 -5.015 1.00 0.00 H new ATOM 0 HG3 PRO A 38 1.192 -10.784 -5.474 1.00 0.00 H new ATOM 0 HD2 PRO A 38 2.976 -8.910 -6.133 1.00 0.00 H new ATOM 0 HD3 PRO A 38 1.392 -8.414 -5.573 1.00 0.00 H new ATOM 546 N GLU A 39 4.721 -9.945 -2.727 1.00 0.00 N ATOM 547 CA GLU A 39 5.921 -10.493 -2.143 1.00 0.00 C ATOM 548 C GLU A 39 6.683 -9.447 -1.318 1.00 0.00 C ATOM 549 O GLU A 39 7.355 -9.785 -0.340 1.00 0.00 O ATOM 550 CB GLU A 39 6.798 -11.056 -3.243 1.00 0.00 C ATOM 551 CG GLU A 39 8.094 -11.671 -2.771 1.00 0.00 C ATOM 552 CD GLU A 39 8.864 -12.240 -3.915 1.00 0.00 C ATOM 553 OE1 GLU A 39 8.626 -13.418 -4.264 1.00 0.00 O ATOM 554 OE2 GLU A 39 9.681 -11.521 -4.501 1.00 0.00 O ATOM 0 H GLU A 39 4.796 -9.772 -3.729 1.00 0.00 H new ATOM 0 HA GLU A 39 5.639 -11.291 -1.457 1.00 0.00 H new ATOM 0 HB2 GLU A 39 6.232 -11.811 -3.788 1.00 0.00 H new ATOM 0 HB3 GLU A 39 7.027 -10.258 -3.949 1.00 0.00 H new ATOM 0 HG2 GLU A 39 8.695 -10.917 -2.263 1.00 0.00 H new ATOM 0 HG3 GLU A 39 7.885 -12.455 -2.043 1.00 0.00 H new ATOM 561 N MET A 40 6.551 -8.168 -1.693 1.00 0.00 N ATOM 562 CA MET A 40 7.287 -7.123 -1.020 1.00 0.00 C ATOM 563 C MET A 40 6.707 -6.900 0.348 1.00 0.00 C ATOM 564 O MET A 40 7.430 -6.726 1.323 1.00 0.00 O ATOM 565 CB MET A 40 7.294 -5.799 -1.829 1.00 0.00 C ATOM 566 CG MET A 40 8.191 -4.722 -1.207 1.00 0.00 C ATOM 567 SD MET A 40 8.693 -3.395 -2.351 1.00 0.00 S ATOM 568 CE MET A 40 7.139 -2.696 -2.878 1.00 0.00 C ATOM 0 H MET A 40 5.947 -7.848 -2.450 1.00 0.00 H new ATOM 0 HA MET A 40 8.324 -7.447 -0.931 1.00 0.00 H new ATOM 0 HB2 MET A 40 7.631 -6.002 -2.845 1.00 0.00 H new ATOM 0 HB3 MET A 40 6.275 -5.418 -1.901 1.00 0.00 H new ATOM 0 HG2 MET A 40 7.667 -4.276 -0.362 1.00 0.00 H new ATOM 0 HG3 MET A 40 9.087 -5.199 -0.810 1.00 0.00 H new ATOM 0 HE1 MET A 40 7.324 -1.785 -3.446 1.00 0.00 H new ATOM 0 HE2 MET A 40 6.611 -3.414 -3.506 1.00 0.00 H new ATOM 0 HE3 MET A 40 6.531 -2.462 -2.004 1.00 0.00 H new ATOM 578 N ALA A 41 5.395 -6.969 0.405 1.00 0.00 N ATOM 579 CA ALA A 41 4.624 -6.722 1.608 1.00 0.00 C ATOM 580 C ALA A 41 5.015 -7.656 2.800 1.00 0.00 C ATOM 581 O ALA A 41 4.911 -7.261 3.948 1.00 0.00 O ATOM 582 CB ALA A 41 3.125 -6.812 1.273 1.00 0.00 C ATOM 0 H ALA A 41 4.819 -7.204 -0.403 1.00 0.00 H new ATOM 0 HA ALA A 41 4.859 -5.716 1.955 1.00 0.00 H new ATOM 0 HB1 ALA A 41 2.539 -6.627 2.173 1.00 0.00 H new ATOM 0 HB2 ALA A 41 2.875 -6.066 0.518 1.00 0.00 H new ATOM 0 HB3 ALA A 41 2.897 -7.807 0.890 1.00 0.00 H new ATOM 588 N GLU A 42 5.461 -8.885 2.501 1.00 0.00 N ATOM 589 CA GLU A 42 5.868 -9.834 3.563 1.00 0.00 C ATOM 590 C GLU A 42 7.374 -9.821 3.846 1.00 0.00 C ATOM 591 O GLU A 42 7.838 -10.371 4.854 1.00 0.00 O ATOM 592 CB GLU A 42 5.416 -11.281 3.292 1.00 0.00 C ATOM 593 CG GLU A 42 3.923 -11.501 3.268 1.00 0.00 C ATOM 594 CD GLU A 42 3.598 -12.964 3.274 1.00 0.00 C ATOM 595 OE1 GLU A 42 3.590 -13.579 4.377 1.00 0.00 O ATOM 596 OE2 GLU A 42 3.386 -13.539 2.202 1.00 0.00 O ATOM 0 H GLU A 42 5.550 -9.246 1.551 1.00 0.00 H new ATOM 0 HA GLU A 42 5.349 -9.470 4.450 1.00 0.00 H new ATOM 0 HB2 GLU A 42 5.828 -11.599 2.334 1.00 0.00 H new ATOM 0 HB3 GLU A 42 5.849 -11.928 4.055 1.00 0.00 H new ATOM 0 HG2 GLU A 42 3.466 -11.019 4.133 1.00 0.00 H new ATOM 0 HG3 GLU A 42 3.497 -11.033 2.381 1.00 0.00 H new ATOM 603 N ASN A 43 8.142 -9.209 2.978 1.00 0.00 N ATOM 604 CA ASN A 43 9.576 -9.315 3.103 1.00 0.00 C ATOM 605 C ASN A 43 10.333 -8.014 3.344 1.00 0.00 C ATOM 606 O ASN A 43 11.331 -8.021 4.083 1.00 0.00 O ATOM 607 CB ASN A 43 10.164 -10.071 1.915 1.00 0.00 C ATOM 608 CG ASN A 43 9.790 -11.544 1.895 1.00 0.00 C ATOM 609 OD1 ASN A 43 9.587 -12.168 2.935 1.00 0.00 O ATOM 610 ND2 ASN A 43 9.717 -12.119 0.715 1.00 0.00 N ATOM 0 H ASN A 43 7.810 -8.645 2.195 1.00 0.00 H new ATOM 0 HA ASN A 43 9.722 -9.878 4.025 1.00 0.00 H new ATOM 0 HB2 ASN A 43 9.823 -9.604 0.991 1.00 0.00 H new ATOM 0 HB3 ASN A 43 11.250 -9.979 1.936 1.00 0.00 H new ATOM 0 HD21 ASN A 43 9.486 -13.110 0.644 1.00 0.00 H new ATOM 0 HD22 ASN A 43 9.891 -11.574 -0.130 1.00 0.00 H new ATOM 617 N GLU A 44 9.899 -6.909 2.754 1.00 0.00 N ATOM 618 CA GLU A 44 10.682 -5.669 2.837 1.00 0.00 C ATOM 619 C GLU A 44 9.800 -4.492 3.249 1.00 0.00 C ATOM 620 O GLU A 44 8.593 -4.500 3.005 1.00 0.00 O ATOM 621 CB GLU A 44 11.394 -5.394 1.488 1.00 0.00 C ATOM 622 CG GLU A 44 12.260 -6.567 1.023 1.00 0.00 C ATOM 623 CD GLU A 44 13.081 -6.290 -0.205 1.00 0.00 C ATOM 624 OE1 GLU A 44 12.538 -6.313 -1.328 1.00 0.00 O ATOM 625 OE2 GLU A 44 14.314 -6.097 -0.057 1.00 0.00 O ATOM 0 H GLU A 44 9.031 -6.837 2.223 1.00 0.00 H new ATOM 0 HA GLU A 44 11.444 -5.791 3.606 1.00 0.00 H new ATOM 0 HB2 GLU A 44 10.646 -5.176 0.726 1.00 0.00 H new ATOM 0 HB3 GLU A 44 12.017 -4.505 1.586 1.00 0.00 H new ATOM 0 HG2 GLU A 44 12.929 -6.852 1.835 1.00 0.00 H new ATOM 0 HG3 GLU A 44 11.614 -7.423 0.827 1.00 0.00 H new ATOM 632 N ASP A 45 10.410 -3.488 3.875 1.00 0.00 N ATOM 633 CA ASP A 45 9.682 -2.325 4.391 1.00 0.00 C ATOM 634 C ASP A 45 9.207 -1.445 3.248 1.00 0.00 C ATOM 635 O ASP A 45 10.008 -1.048 2.373 1.00 0.00 O ATOM 636 CB ASP A 45 10.569 -1.473 5.312 1.00 0.00 C ATOM 637 CG ASP A 45 11.159 -2.232 6.475 1.00 0.00 C ATOM 638 OD1 ASP A 45 10.518 -2.311 7.520 1.00 0.00 O ATOM 639 OD2 ASP A 45 12.306 -2.746 6.337 1.00 0.00 O ATOM 0 H ASP A 45 11.416 -3.455 4.039 1.00 0.00 H new ATOM 0 HA ASP A 45 8.831 -2.706 4.956 1.00 0.00 H new ATOM 0 HB2 ASP A 45 11.380 -1.045 4.723 1.00 0.00 H new ATOM 0 HB3 ASP A 45 9.980 -0.640 5.697 1.00 0.00 H new ATOM 644 N TYR A 46 7.925 -1.142 3.226 1.00 0.00 N ATOM 645 CA TYR A 46 7.424 -0.268 2.207 1.00 0.00 C ATOM 646 C TYR A 46 7.757 1.210 2.452 1.00 0.00 C ATOM 647 O TYR A 46 7.256 1.846 3.375 1.00 0.00 O ATOM 648 CB TYR A 46 5.932 -0.463 1.899 1.00 0.00 C ATOM 649 CG TYR A 46 5.488 0.451 0.772 1.00 0.00 C ATOM 650 CD1 TYR A 46 6.052 0.327 -0.488 1.00 0.00 C ATOM 651 CD2 TYR A 46 4.557 1.466 0.975 1.00 0.00 C ATOM 652 CE1 TYR A 46 5.707 1.175 -1.516 1.00 0.00 C ATOM 653 CE2 TYR A 46 4.213 2.333 -0.059 1.00 0.00 C ATOM 654 CZ TYR A 46 4.796 2.174 -1.296 1.00 0.00 C ATOM 655 OH TYR A 46 4.487 3.036 -2.324 1.00 0.00 O ATOM 0 H TYR A 46 7.231 -1.484 3.890 1.00 0.00 H new ATOM 0 HA TYR A 46 7.965 -0.570 1.311 1.00 0.00 H new ATOM 0 HB2 TYR A 46 5.746 -1.501 1.625 1.00 0.00 H new ATOM 0 HB3 TYR A 46 5.342 -0.258 2.793 1.00 0.00 H new ATOM 0 HD1 TYR A 46 6.778 -0.452 -0.667 1.00 0.00 H new ATOM 0 HD2 TYR A 46 4.097 1.582 1.945 1.00 0.00 H new ATOM 0 HE1 TYR A 46 6.153 1.053 -2.492 1.00 0.00 H new ATOM 0 HE2 TYR A 46 3.496 3.123 0.108 1.00 0.00 H new ATOM 0 HH TYR A 46 4.583 2.571 -3.181 1.00 0.00 H new ATOM 665 N ILE A 47 8.614 1.722 1.621 1.00 0.00 N ATOM 666 CA ILE A 47 8.954 3.129 1.600 1.00 0.00 C ATOM 667 C ILE A 47 8.061 3.783 0.529 1.00 0.00 C ATOM 668 O ILE A 47 7.930 3.240 -0.548 1.00 0.00 O ATOM 669 CB ILE A 47 10.458 3.330 1.233 1.00 0.00 C ATOM 670 CG1 ILE A 47 11.374 2.546 2.209 1.00 0.00 C ATOM 671 CG2 ILE A 47 10.822 4.812 1.233 1.00 0.00 C ATOM 672 CD1 ILE A 47 11.239 2.951 3.673 1.00 0.00 C ATOM 0 H ILE A 47 9.111 1.170 0.922 1.00 0.00 H new ATOM 0 HA ILE A 47 8.795 3.577 2.581 1.00 0.00 H new ATOM 0 HB ILE A 47 10.614 2.938 0.228 1.00 0.00 H new ATOM 0 HG12 ILE A 47 11.153 1.483 2.118 1.00 0.00 H new ATOM 0 HG13 ILE A 47 12.411 2.683 1.902 1.00 0.00 H new ATOM 0 HG21 ILE A 47 11.875 4.928 0.975 1.00 0.00 H new ATOM 0 HG22 ILE A 47 10.209 5.337 0.501 1.00 0.00 H new ATOM 0 HG23 ILE A 47 10.643 5.231 2.223 1.00 0.00 H new ATOM 0 HD11 ILE A 47 11.916 2.351 4.281 1.00 0.00 H new ATOM 0 HD12 ILE A 47 11.491 4.006 3.783 1.00 0.00 H new ATOM 0 HD13 ILE A 47 10.213 2.786 4.003 1.00 0.00 H new ATOM 684 N CYS A 48 7.453 4.932 0.802 1.00 0.00 N ATOM 685 CA CYS A 48 6.526 5.498 -0.167 1.00 0.00 C ATOM 686 C CYS A 48 7.225 6.625 -0.929 1.00 0.00 C ATOM 687 O CYS A 48 8.371 6.953 -0.635 1.00 0.00 O ATOM 688 CB CYS A 48 5.311 6.103 0.540 1.00 0.00 C ATOM 689 SG CYS A 48 5.627 7.719 1.322 1.00 0.00 S ATOM 0 H CYS A 48 7.579 5.474 1.657 1.00 0.00 H new ATOM 0 HA CYS A 48 6.205 4.703 -0.840 1.00 0.00 H new ATOM 0 HB2 CYS A 48 4.503 6.214 -0.183 1.00 0.00 H new ATOM 0 HB3 CYS A 48 4.964 5.405 1.302 1.00 0.00 H new ATOM 694 N ILE A 49 6.500 7.240 -1.846 1.00 0.00 N ATOM 695 CA ILE A 49 6.974 8.368 -2.631 1.00 0.00 C ATOM 696 C ILE A 49 7.497 9.527 -1.735 1.00 0.00 C ATOM 697 O ILE A 49 8.564 10.085 -1.989 1.00 0.00 O ATOM 698 CB ILE A 49 5.854 8.866 -3.600 1.00 0.00 C ATOM 699 CG1 ILE A 49 6.324 10.088 -4.357 1.00 0.00 C ATOM 700 CG2 ILE A 49 4.551 9.155 -2.850 1.00 0.00 C ATOM 701 CD1 ILE A 49 5.360 10.559 -5.392 1.00 0.00 C ATOM 0 H ILE A 49 5.544 6.964 -2.071 1.00 0.00 H new ATOM 0 HA ILE A 49 7.820 8.023 -3.225 1.00 0.00 H new ATOM 0 HB ILE A 49 5.647 8.070 -4.315 1.00 0.00 H new ATOM 0 HG12 ILE A 49 6.506 10.896 -3.648 1.00 0.00 H new ATOM 0 HG13 ILE A 49 7.277 9.864 -4.836 1.00 0.00 H new ATOM 0 HG21 ILE A 49 3.794 9.499 -3.555 1.00 0.00 H new ATOM 0 HG22 ILE A 49 4.204 8.245 -2.360 1.00 0.00 H new ATOM 0 HG23 ILE A 49 4.726 9.927 -2.100 1.00 0.00 H new ATOM 0 HD11 ILE A 49 5.765 11.438 -5.893 1.00 0.00 H new ATOM 0 HD12 ILE A 49 5.196 9.768 -6.123 1.00 0.00 H new ATOM 0 HD13 ILE A 49 4.413 10.816 -4.917 1.00 0.00 H new ATOM 713 N ASN A 50 6.770 9.829 -0.661 1.00 0.00 N ATOM 714 CA ASN A 50 7.129 10.922 0.246 1.00 0.00 C ATOM 715 C ASN A 50 8.264 10.516 1.170 1.00 0.00 C ATOM 716 O ASN A 50 9.035 11.347 1.606 1.00 0.00 O ATOM 717 CB ASN A 50 5.919 11.384 1.083 1.00 0.00 C ATOM 718 CG ASN A 50 4.782 11.896 0.226 1.00 0.00 C ATOM 719 OD1 ASN A 50 3.924 11.136 -0.192 1.00 0.00 O ATOM 720 ND2 ASN A 50 4.770 13.177 -0.036 1.00 0.00 N ATOM 0 H ASN A 50 5.922 9.329 -0.395 1.00 0.00 H new ATOM 0 HA ASN A 50 7.459 11.755 -0.375 1.00 0.00 H new ATOM 0 HB2 ASN A 50 5.564 10.553 1.692 1.00 0.00 H new ATOM 0 HB3 ASN A 50 6.235 12.170 1.769 1.00 0.00 H new ATOM 0 HD21 ASN A 50 4.025 13.573 -0.609 1.00 0.00 H new ATOM 0 HD22 ASN A 50 5.506 13.780 0.332 1.00 0.00 H new ATOM 727 N CYS A 51 8.356 9.220 1.461 1.00 0.00 N ATOM 728 CA CYS A 51 9.430 8.708 2.311 1.00 0.00 C ATOM 729 C CYS A 51 10.748 8.618 1.533 1.00 0.00 C ATOM 730 O CYS A 51 11.823 8.685 2.106 1.00 0.00 O ATOM 731 CB CYS A 51 9.091 7.326 2.905 1.00 0.00 C ATOM 732 SG CYS A 51 7.892 7.263 4.271 1.00 0.00 S ATOM 0 H CYS A 51 7.706 8.510 1.124 1.00 0.00 H new ATOM 0 HA CYS A 51 9.541 9.415 3.133 1.00 0.00 H new ATOM 0 HB2 CYS A 51 8.713 6.698 2.098 1.00 0.00 H new ATOM 0 HB3 CYS A 51 10.020 6.874 3.253 1.00 0.00 H new ATOM 737 N ALA A 52 10.651 8.469 0.226 1.00 0.00 N ATOM 738 CA ALA A 52 11.836 8.333 -0.601 1.00 0.00 C ATOM 739 C ALA A 52 12.394 9.707 -0.992 1.00 0.00 C ATOM 740 CB ALA A 52 11.529 7.497 -1.836 1.00 0.00 C ATOM 0 H ALA A 52 9.769 8.439 -0.285 1.00 0.00 H new ATOM 0 HA ALA A 52 12.601 7.818 -0.021 1.00 0.00 H new ATOM 0 HB1 ALA A 52 12.428 7.405 -2.445 1.00 0.00 H new ATOM 0 HB2 ALA A 52 11.194 6.506 -1.530 1.00 0.00 H new ATOM 0 HB3 ALA A 52 10.745 7.981 -2.418 1.00 0.00 H new TER 746 ALA A 52 HETATM 747 ZN ZN A 53 5.749 7.559 3.587 1.00 0.00 ZN HETATM 748 ZN ZN A 54 -5.180 2.853 -2.068 1.00 0.00 ZN