USER MOD reduce.3.24.130724 H: found=0, std=0, add=322, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 320 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 1 LYS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 CYS SG : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 SER OG : rot 72:sc= 0.669 USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 ASN : amide:sc= 0 X(o=0,f=-0.22) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 29 CYS SG : rot 79:sc= 0.406 USER MOD Single : A 30 ASN : amide:sc= -0.271 K(o=-0.27,f=-4.6!) USER MOD Single : A 33 SER OG : rot 180:sc= 0.00465 USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 39 SER OG : rot 180:sc= 0 USER MOD Single : A 42 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -16.864 10.874 -0.802 1.00 0.00 N ATOM 2 CA LYS A 1 -15.597 10.120 -1.022 1.00 0.00 C ATOM 3 C LYS A 1 -15.692 8.712 -0.413 1.00 0.00 C ATOM 4 O LYS A 1 -15.707 8.565 0.811 1.00 0.00 O ATOM 5 CB LYS A 1 -14.391 10.905 -0.450 1.00 0.00 C ATOM 6 CG LYS A 1 -13.019 10.343 -0.871 1.00 0.00 C ATOM 7 CD LYS A 1 -12.568 10.834 -2.257 1.00 0.00 C ATOM 8 CE LYS A 1 -11.130 10.399 -2.578 1.00 0.00 C ATOM 9 NZ LYS A 1 -11.031 8.953 -2.920 1.00 0.00 N ATOM 0 H1 LYS A 1 -16.781 11.823 -1.220 1.00 0.00 H new ATOM 0 H2 LYS A 1 -17.653 10.366 -1.251 1.00 0.00 H new ATOM 0 H3 LYS A 1 -17.044 10.960 0.219 1.00 0.00 H new ATOM 0 HA LYS A 1 -15.441 10.006 -2.095 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -14.461 11.944 -0.773 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -14.454 10.904 0.638 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -12.273 10.629 -0.130 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -13.064 9.254 -0.874 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -13.244 10.444 -3.018 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -12.636 11.921 -2.297 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -10.753 10.992 -3.411 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -10.491 10.610 -1.721 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -10.041 8.712 -3.128 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -11.365 8.383 -2.117 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -11.618 8.753 -3.755 1.00 0.00 H new ATOM 25 N LYS A 2 -15.760 7.659 -1.239 1.00 0.00 N ATOM 26 CA LYS A 2 -15.877 6.244 -0.811 1.00 0.00 C ATOM 27 C LYS A 2 -14.498 5.578 -0.644 1.00 0.00 C ATOM 28 O LYS A 2 -14.082 4.748 -1.453 1.00 0.00 O ATOM 29 CB LYS A 2 -16.782 5.478 -1.797 1.00 0.00 C ATOM 30 CG LYS A 2 -18.251 5.945 -1.818 1.00 0.00 C ATOM 31 CD LYS A 2 -19.029 5.522 -0.558 1.00 0.00 C ATOM 32 CE LYS A 2 -20.518 5.898 -0.627 1.00 0.00 C ATOM 33 NZ LYS A 2 -20.750 7.358 -0.452 1.00 0.00 N ATOM 0 H LYS A 2 -15.735 7.763 -2.253 1.00 0.00 H new ATOM 0 HA LYS A 2 -16.342 6.214 0.174 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -16.369 5.578 -2.801 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -16.755 4.418 -1.545 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -18.281 7.031 -1.911 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -18.745 5.536 -2.699 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -18.936 4.444 -0.423 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -18.580 5.992 0.317 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -20.924 5.582 -1.588 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -21.062 5.353 0.144 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -21.769 7.557 -0.507 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -20.388 7.658 0.476 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -20.255 7.881 -1.202 1.00 0.00 H new ATOM 47 N VAL A 3 -13.785 5.949 0.424 1.00 0.00 N ATOM 48 CA VAL A 3 -12.536 5.310 0.884 1.00 0.00 C ATOM 49 C VAL A 3 -12.757 3.963 1.591 1.00 0.00 C ATOM 50 O VAL A 3 -11.848 3.136 1.648 1.00 0.00 O ATOM 51 CB VAL A 3 -11.749 6.245 1.822 1.00 0.00 C ATOM 52 CG1 VAL A 3 -11.086 7.379 1.035 1.00 0.00 C ATOM 53 CG2 VAL A 3 -12.587 6.847 2.960 1.00 0.00 C ATOM 0 H VAL A 3 -14.067 6.730 1.017 1.00 0.00 H new ATOM 0 HA VAL A 3 -11.963 5.114 -0.022 1.00 0.00 H new ATOM 0 HB VAL A 3 -10.994 5.609 2.284 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -10.537 8.025 1.720 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -10.397 6.959 0.302 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -11.851 7.962 0.522 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -11.958 7.492 3.573 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -13.405 7.432 2.539 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -12.993 6.045 3.576 1.00 0.00 H new ATOM 63 N CYS A 4 -13.960 3.720 2.116 1.00 0.00 N ATOM 64 CA CYS A 4 -14.373 2.430 2.678 1.00 0.00 C ATOM 65 C CYS A 4 -14.595 1.360 1.581 1.00 0.00 C ATOM 66 O CYS A 4 -14.488 1.642 0.384 1.00 0.00 O ATOM 67 CB CYS A 4 -15.636 2.655 3.526 1.00 0.00 C ATOM 68 SG CYS A 4 -15.428 3.842 4.885 1.00 0.00 S ATOM 0 H CYS A 4 -14.691 4.430 2.164 1.00 0.00 H new ATOM 0 HA CYS A 4 -13.575 2.039 3.309 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -16.438 3.004 2.875 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -15.955 1.699 3.941 1.00 0.00 H new ATOM 0 HG CYS A 4 -16.549 3.960 5.533 1.00 0.00 H new ATOM 73 N ALA A 5 -14.929 0.127 1.987 1.00 0.00 N ATOM 74 CA ALA A 5 -15.232 -1.014 1.107 1.00 0.00 C ATOM 75 C ALA A 5 -14.085 -1.436 0.152 1.00 0.00 C ATOM 76 O ALA A 5 -14.325 -2.037 -0.900 1.00 0.00 O ATOM 77 CB ALA A 5 -16.568 -0.757 0.396 1.00 0.00 C ATOM 0 H ALA A 5 -14.999 -0.114 2.976 1.00 0.00 H new ATOM 0 HA ALA A 5 -15.331 -1.896 1.740 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -16.800 -1.598 -0.258 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -17.359 -0.645 1.137 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -16.495 0.155 -0.197 1.00 0.00 H new ATOM 83 N CYS A 6 -12.832 -1.160 0.531 1.00 0.00 N ATOM 84 CA CYS A 6 -11.623 -1.695 -0.081 1.00 0.00 C ATOM 85 C CYS A 6 -11.648 -3.243 -0.176 1.00 0.00 C ATOM 86 O CYS A 6 -12.268 -3.906 0.666 1.00 0.00 O ATOM 87 CB CYS A 6 -10.430 -1.211 0.762 1.00 0.00 C ATOM 88 SG CYS A 6 -9.887 0.496 0.474 1.00 0.00 S ATOM 0 H CYS A 6 -12.630 -0.530 1.307 1.00 0.00 H new ATOM 0 HA CYS A 6 -11.543 -1.337 -1.107 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -10.690 -1.315 1.815 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -9.586 -1.875 0.575 1.00 0.00 H new ATOM 93 N PRO A 7 -10.966 -3.840 -1.174 1.00 0.00 N ATOM 94 CA PRO A 7 -11.003 -5.281 -1.413 1.00 0.00 C ATOM 95 C PRO A 7 -10.214 -6.047 -0.344 1.00 0.00 C ATOM 96 O PRO A 7 -9.128 -5.633 0.065 1.00 0.00 O ATOM 97 CB PRO A 7 -10.412 -5.474 -2.814 1.00 0.00 C ATOM 98 CG PRO A 7 -9.462 -4.287 -2.979 1.00 0.00 C ATOM 99 CD PRO A 7 -10.100 -3.180 -2.137 1.00 0.00 C ATOM 0 HA PRO A 7 -12.017 -5.676 -1.354 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -9.883 -6.424 -2.897 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -11.189 -5.474 -3.579 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -8.459 -4.527 -2.627 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -9.371 -3.991 -4.024 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -9.337 -2.589 -1.631 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -10.669 -2.495 -2.765 1.00 0.00 H new ATOM 107 N LYS A 8 -10.733 -7.210 0.065 1.00 0.00 N ATOM 108 CA LYS A 8 -10.107 -8.153 1.006 1.00 0.00 C ATOM 109 C LYS A 8 -8.988 -9.023 0.403 1.00 0.00 C ATOM 110 O LYS A 8 -8.512 -9.960 1.047 1.00 0.00 O ATOM 111 CB LYS A 8 -11.216 -8.991 1.670 1.00 0.00 C ATOM 112 CG LYS A 8 -12.096 -9.789 0.692 1.00 0.00 C ATOM 113 CD LYS A 8 -12.984 -10.786 1.452 1.00 0.00 C ATOM 114 CE LYS A 8 -14.006 -11.426 0.505 1.00 0.00 C ATOM 115 NZ LYS A 8 -14.793 -12.486 1.188 1.00 0.00 N ATOM 0 H LYS A 8 -11.642 -7.537 -0.264 1.00 0.00 H new ATOM 0 HA LYS A 8 -9.581 -7.565 1.759 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -10.755 -9.686 2.372 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -11.855 -8.327 2.252 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -12.719 -9.106 0.115 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -11.466 -10.324 -0.019 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -12.365 -11.560 1.906 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -13.502 -10.275 2.264 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -14.680 -10.659 0.124 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -13.490 -11.852 -0.355 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -15.475 -12.898 0.519 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -14.151 -13.229 1.530 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -15.305 -12.073 1.994 1.00 0.00 H new ATOM 129 N ILE A 9 -8.580 -8.736 -0.835 1.00 0.00 N ATOM 130 CA ILE A 9 -7.530 -9.436 -1.579 1.00 0.00 C ATOM 131 C ILE A 9 -6.180 -9.415 -0.857 1.00 0.00 C ATOM 132 O ILE A 9 -5.775 -8.428 -0.242 1.00 0.00 O ATOM 133 CB ILE A 9 -7.429 -8.880 -3.015 1.00 0.00 C ATOM 134 CG1 ILE A 9 -6.459 -9.701 -3.881 1.00 0.00 C ATOM 135 CG2 ILE A 9 -7.052 -7.383 -3.056 1.00 0.00 C ATOM 136 CD1 ILE A 9 -6.531 -9.397 -5.383 1.00 0.00 C ATOM 0 H ILE A 9 -8.992 -7.973 -1.372 1.00 0.00 H new ATOM 0 HA ILE A 9 -7.814 -10.487 -1.639 1.00 0.00 H new ATOM 0 HB ILE A 9 -8.430 -8.973 -3.436 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -5.441 -9.520 -3.535 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -6.664 -10.761 -3.728 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -6.996 -7.050 -4.092 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -7.809 -6.803 -2.529 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -6.084 -7.238 -2.576 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -5.813 -10.021 -5.915 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -7.536 -9.607 -5.749 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -6.295 -8.347 -5.553 1.00 0.00 H new ATOM 148 N LEU A 10 -5.467 -10.528 -0.993 1.00 0.00 N ATOM 149 CA LEU A 10 -4.133 -10.750 -0.427 1.00 0.00 C ATOM 150 C LEU A 10 -3.060 -10.341 -1.457 1.00 0.00 C ATOM 151 O LEU A 10 -2.396 -11.181 -2.069 1.00 0.00 O ATOM 152 CB LEU A 10 -4.040 -12.202 0.095 1.00 0.00 C ATOM 153 CG LEU A 10 -3.070 -12.393 1.280 1.00 0.00 C ATOM 154 CD1 LEU A 10 -3.195 -13.817 1.825 1.00 0.00 C ATOM 155 CD2 LEU A 10 -1.601 -12.161 0.925 1.00 0.00 C ATOM 0 H LEU A 10 -5.811 -11.332 -1.519 1.00 0.00 H new ATOM 0 HA LEU A 10 -3.946 -10.117 0.440 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -5.034 -12.530 0.399 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -3.726 -12.850 -0.723 1.00 0.00 H new ATOM 0 HG LEU A 10 -3.357 -11.643 2.017 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -2.509 -13.948 2.662 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -4.217 -13.989 2.164 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -2.949 -14.530 1.039 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -0.984 -12.314 1.810 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -1.300 -12.862 0.147 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -1.471 -11.141 0.564 1.00 0.00 H new ATOM 167 N LYS A 11 -2.918 -9.024 -1.669 1.00 0.00 N ATOM 168 CA LYS A 11 -1.921 -8.405 -2.561 1.00 0.00 C ATOM 169 C LYS A 11 -1.311 -7.153 -1.904 1.00 0.00 C ATOM 170 O LYS A 11 -1.635 -6.034 -2.314 1.00 0.00 O ATOM 171 CB LYS A 11 -2.555 -8.115 -3.941 1.00 0.00 C ATOM 172 CG LYS A 11 -1.509 -7.655 -4.981 1.00 0.00 C ATOM 173 CD LYS A 11 -2.114 -6.797 -6.105 1.00 0.00 C ATOM 174 CE LYS A 11 -2.983 -7.584 -7.097 1.00 0.00 C ATOM 175 NZ LYS A 11 -2.161 -8.394 -8.037 1.00 0.00 N ATOM 0 H LYS A 11 -3.514 -8.335 -1.209 1.00 0.00 H new ATOM 0 HA LYS A 11 -1.097 -9.098 -2.727 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -3.055 -9.013 -4.305 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -3.319 -7.346 -3.833 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -0.730 -7.085 -4.476 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -1.030 -8.531 -5.418 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -2.717 -6.006 -5.659 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -1.306 -6.312 -6.652 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -3.657 -8.240 -6.547 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -3.605 -6.891 -7.664 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -2.786 -8.909 -8.689 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -1.535 -7.766 -8.581 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -1.586 -9.074 -7.499 1.00 0.00 H new ATOM 189 N PRO A 12 -0.452 -7.310 -0.880 1.00 0.00 N ATOM 190 CA PRO A 12 0.182 -6.180 -0.209 1.00 0.00 C ATOM 191 C PRO A 12 1.171 -5.450 -1.123 1.00 0.00 C ATOM 192 O PRO A 12 1.564 -5.937 -2.185 1.00 0.00 O ATOM 193 CB PRO A 12 0.835 -6.760 1.051 1.00 0.00 C ATOM 194 CG PRO A 12 1.079 -8.224 0.708 1.00 0.00 C ATOM 195 CD PRO A 12 -0.041 -8.566 -0.272 1.00 0.00 C ATOM 0 HA PRO A 12 -0.543 -5.411 0.058 1.00 0.00 H new ATOM 0 HB2 PRO A 12 1.767 -6.246 1.289 1.00 0.00 H new ATOM 0 HB3 PRO A 12 0.184 -6.658 1.919 1.00 0.00 H new ATOM 0 HG2 PRO A 12 2.061 -8.370 0.258 1.00 0.00 H new ATOM 0 HG3 PRO A 12 1.038 -8.854 1.596 1.00 0.00 H new ATOM 0 HD2 PRO A 12 0.307 -9.269 -1.029 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -0.877 -9.040 0.243 1.00 0.00 H new ATOM 203 N VAL A 13 1.567 -4.255 -0.696 1.00 0.00 N ATOM 204 CA VAL A 13 2.434 -3.313 -1.425 1.00 0.00 C ATOM 205 C VAL A 13 3.402 -2.620 -0.464 1.00 0.00 C ATOM 206 O VAL A 13 3.100 -2.481 0.725 1.00 0.00 O ATOM 207 CB VAL A 13 1.598 -2.256 -2.182 1.00 0.00 C ATOM 208 CG1 VAL A 13 0.677 -2.881 -3.238 1.00 0.00 C ATOM 209 CG2 VAL A 13 0.722 -1.404 -1.258 1.00 0.00 C ATOM 0 H VAL A 13 1.282 -3.892 0.213 1.00 0.00 H new ATOM 0 HA VAL A 13 3.006 -3.886 -2.155 1.00 0.00 H new ATOM 0 HB VAL A 13 2.345 -1.623 -2.661 1.00 0.00 H new ATOM 0 HG11 VAL A 13 0.113 -2.095 -3.740 1.00 0.00 H new ATOM 0 HG12 VAL A 13 1.277 -3.421 -3.970 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -0.014 -3.572 -2.755 1.00 0.00 H new ATOM 0 HG21 VAL A 13 0.161 -0.682 -1.852 1.00 0.00 H new ATOM 0 HG22 VAL A 13 0.027 -2.048 -0.719 1.00 0.00 H new ATOM 0 HG23 VAL A 13 1.353 -0.874 -0.545 1.00 0.00 H new ATOM 219 N CYS A 14 4.528 -2.126 -0.976 1.00 0.00 N ATOM 220 CA CYS A 14 5.395 -1.191 -0.263 1.00 0.00 C ATOM 221 C CYS A 14 4.976 0.244 -0.619 1.00 0.00 C ATOM 222 O CYS A 14 5.041 0.626 -1.789 1.00 0.00 O ATOM 223 CB CYS A 14 6.868 -1.437 -0.616 1.00 0.00 C ATOM 224 SG CYS A 14 7.983 -0.633 0.565 1.00 0.00 S ATOM 0 H CYS A 14 4.867 -2.367 -1.907 1.00 0.00 H new ATOM 0 HA CYS A 14 5.289 -1.342 0.811 1.00 0.00 H new ATOM 0 HB2 CYS A 14 7.065 -2.509 -0.630 1.00 0.00 H new ATOM 0 HB3 CYS A 14 7.069 -1.062 -1.620 1.00 0.00 H new ATOM 229 N GLY A 15 4.518 1.040 0.349 1.00 0.00 N ATOM 230 CA GLY A 15 4.210 2.463 0.140 1.00 0.00 C ATOM 231 C GLY A 15 5.457 3.357 0.168 1.00 0.00 C ATOM 232 O GLY A 15 6.497 2.971 0.707 1.00 0.00 O ATOM 0 H GLY A 15 4.349 0.719 1.302 1.00 0.00 H new ATOM 0 HA2 GLY A 15 3.705 2.583 -0.819 1.00 0.00 H new ATOM 0 HA3 GLY A 15 3.514 2.795 0.910 1.00 0.00 H new ATOM 236 N SER A 16 5.356 4.581 -0.361 1.00 0.00 N ATOM 237 CA SER A 16 6.500 5.514 -0.458 1.00 0.00 C ATOM 238 C SER A 16 6.987 6.050 0.901 1.00 0.00 C ATOM 239 O SER A 16 8.104 6.559 1.004 1.00 0.00 O ATOM 240 CB SER A 16 6.182 6.685 -1.395 1.00 0.00 C ATOM 241 OG SER A 16 5.835 6.217 -2.689 1.00 0.00 O ATOM 0 H SER A 16 4.485 4.958 -0.735 1.00 0.00 H new ATOM 0 HA SER A 16 7.317 4.923 -0.872 1.00 0.00 H new ATOM 0 HB2 SER A 16 5.361 7.273 -0.984 1.00 0.00 H new ATOM 0 HB3 SER A 16 7.045 7.347 -1.463 1.00 0.00 H new ATOM 0 HG SER A 16 4.947 5.803 -2.660 1.00 0.00 H new ATOM 247 N ASP A 17 6.191 5.878 1.961 1.00 0.00 N ATOM 248 CA ASP A 17 6.564 6.121 3.365 1.00 0.00 C ATOM 249 C ASP A 17 7.499 5.032 3.947 1.00 0.00 C ATOM 250 O ASP A 17 7.987 5.176 5.072 1.00 0.00 O ATOM 251 CB ASP A 17 5.278 6.248 4.210 1.00 0.00 C ATOM 252 CG ASP A 17 4.633 7.650 4.176 1.00 0.00 C ATOM 253 OD1 ASP A 17 4.899 8.452 3.249 1.00 0.00 O ATOM 254 OD2 ASP A 17 3.848 7.960 5.103 1.00 0.00 O ATOM 0 H ASP A 17 5.229 5.552 1.864 1.00 0.00 H new ATOM 0 HA ASP A 17 7.134 7.049 3.401 1.00 0.00 H new ATOM 0 HB2 ASP A 17 4.551 5.517 3.856 1.00 0.00 H new ATOM 0 HB3 ASP A 17 5.510 5.992 5.244 1.00 0.00 H new ATOM 259 N GLY A 18 7.777 3.950 3.203 1.00 0.00 N ATOM 260 CA GLY A 18 8.667 2.855 3.615 1.00 0.00 C ATOM 261 C GLY A 18 7.987 1.760 4.448 1.00 0.00 C ATOM 262 O GLY A 18 8.668 1.035 5.180 1.00 0.00 O ATOM 0 H GLY A 18 7.378 3.810 2.275 1.00 0.00 H new ATOM 0 HA2 GLY A 18 9.099 2.400 2.724 1.00 0.00 H new ATOM 0 HA3 GLY A 18 9.492 3.272 4.192 1.00 0.00 H new ATOM 266 N ARG A 19 6.653 1.645 4.365 1.00 0.00 N ATOM 267 CA ARG A 19 5.809 0.714 5.138 1.00 0.00 C ATOM 268 C ARG A 19 5.041 -0.250 4.225 1.00 0.00 C ATOM 269 O ARG A 19 4.866 0.012 3.033 1.00 0.00 O ATOM 270 CB ARG A 19 4.854 1.544 6.028 1.00 0.00 C ATOM 271 CG ARG A 19 4.497 0.921 7.388 1.00 0.00 C ATOM 272 CD ARG A 19 5.691 0.935 8.358 1.00 0.00 C ATOM 273 NE ARG A 19 5.294 0.551 9.728 1.00 0.00 N ATOM 274 CZ ARG A 19 4.852 1.339 10.695 1.00 0.00 C ATOM 275 NH1 ARG A 19 4.664 2.618 10.520 1.00 0.00 N ATOM 276 NH2 ARG A 19 4.584 0.854 11.873 1.00 0.00 N ATOM 0 H ARG A 19 6.106 2.224 3.728 1.00 0.00 H new ATOM 0 HA ARG A 19 6.442 0.089 5.768 1.00 0.00 H new ATOM 0 HB2 ARG A 19 5.308 2.519 6.204 1.00 0.00 H new ATOM 0 HB3 ARG A 19 3.931 1.717 5.475 1.00 0.00 H new ATOM 0 HG2 ARG A 19 3.664 1.468 7.830 1.00 0.00 H new ATOM 0 HG3 ARG A 19 4.162 -0.106 7.240 1.00 0.00 H new ATOM 0 HD2 ARG A 19 6.459 0.251 7.998 1.00 0.00 H new ATOM 0 HD3 ARG A 19 6.134 1.931 8.374 1.00 0.00 H new ATOM 0 HE ARG A 19 5.370 -0.440 9.956 1.00 0.00 H new ATOM 0 HH11 ARG A 19 4.859 3.043 9.613 1.00 0.00 H new ATOM 0 HH12 ARG A 19 4.322 3.193 11.290 1.00 0.00 H new ATOM 0 HH21 ARG A 19 4.714 -0.141 12.057 1.00 0.00 H new ATOM 0 HH22 ARG A 19 4.244 1.469 12.612 1.00 0.00 H new ATOM 290 N THR A 20 4.539 -1.335 4.807 1.00 0.00 N ATOM 291 CA THR A 20 3.761 -2.392 4.139 1.00 0.00 C ATOM 292 C THR A 20 2.333 -2.412 4.676 1.00 0.00 C ATOM 293 O THR A 20 2.121 -2.590 5.878 1.00 0.00 O ATOM 294 CB THR A 20 4.427 -3.765 4.343 1.00 0.00 C ATOM 295 OG1 THR A 20 5.684 -3.803 3.695 1.00 0.00 O ATOM 296 CG2 THR A 20 3.619 -4.933 3.778 1.00 0.00 C ATOM 0 H THR A 20 4.665 -1.517 5.803 1.00 0.00 H new ATOM 0 HA THR A 20 3.733 -2.179 3.070 1.00 0.00 H new ATOM 0 HB THR A 20 4.509 -3.878 5.424 1.00 0.00 H new ATOM 0 HG1 THR A 20 6.097 -4.681 3.834 1.00 0.00 H new ATOM 0 HG21 THR A 20 4.152 -5.866 3.960 1.00 0.00 H new ATOM 0 HG22 THR A 20 2.645 -4.971 4.265 1.00 0.00 H new ATOM 0 HG23 THR A 20 3.483 -4.796 2.705 1.00 0.00 H new ATOM 304 N TYR A 21 1.356 -2.255 3.782 1.00 0.00 N ATOM 305 CA TYR A 21 -0.071 -2.349 4.059 1.00 0.00 C ATOM 306 C TYR A 21 -0.697 -3.542 3.310 1.00 0.00 C ATOM 307 O TYR A 21 -0.058 -4.136 2.438 1.00 0.00 O ATOM 308 CB TYR A 21 -0.728 -1.031 3.650 1.00 0.00 C ATOM 309 CG TYR A 21 -0.002 0.248 4.038 1.00 0.00 C ATOM 310 CD1 TYR A 21 -0.234 0.838 5.296 1.00 0.00 C ATOM 311 CD2 TYR A 21 0.895 0.853 3.135 1.00 0.00 C ATOM 312 CE1 TYR A 21 0.432 2.026 5.652 1.00 0.00 C ATOM 313 CE2 TYR A 21 1.562 2.042 3.488 1.00 0.00 C ATOM 314 CZ TYR A 21 1.334 2.630 4.751 1.00 0.00 C ATOM 315 OH TYR A 21 1.965 3.784 5.100 1.00 0.00 O ATOM 0 H TYR A 21 1.551 -2.050 2.802 1.00 0.00 H new ATOM 0 HA TYR A 21 -0.233 -2.521 5.123 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -0.853 -1.035 2.567 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -1.727 -1.000 4.086 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -0.924 0.378 5.988 1.00 0.00 H new ATOM 0 HD2 TYR A 21 1.071 0.403 2.169 1.00 0.00 H new ATOM 0 HE1 TYR A 21 0.252 2.476 6.617 1.00 0.00 H new ATOM 0 HE2 TYR A 21 2.248 2.504 2.793 1.00 0.00 H new ATOM 0 HH TYR A 21 2.553 4.069 4.370 1.00 0.00 H new ATOM 325 N ALA A 22 -1.944 -3.900 3.629 1.00 0.00 N ATOM 326 CA ALA A 22 -2.544 -5.178 3.218 1.00 0.00 C ATOM 327 C ALA A 22 -2.859 -5.275 1.714 1.00 0.00 C ATOM 328 O ALA A 22 -2.813 -6.366 1.140 1.00 0.00 O ATOM 329 CB ALA A 22 -3.821 -5.381 4.042 1.00 0.00 C ATOM 0 H ALA A 22 -2.569 -3.312 4.181 1.00 0.00 H new ATOM 0 HA ALA A 22 -1.811 -5.963 3.404 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -4.290 -6.323 3.759 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -3.570 -5.404 5.102 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -4.512 -4.560 3.851 1.00 0.00 H new ATOM 335 N ASN A 23 -3.168 -4.142 1.075 1.00 0.00 N ATOM 336 CA ASN A 23 -3.479 -4.034 -0.347 1.00 0.00 C ATOM 337 C ASN A 23 -3.415 -2.587 -0.838 1.00 0.00 C ATOM 338 O ASN A 23 -3.326 -1.644 -0.051 1.00 0.00 O ATOM 339 CB ASN A 23 -4.847 -4.662 -0.675 1.00 0.00 C ATOM 340 CG ASN A 23 -5.915 -4.455 0.393 1.00 0.00 C ATOM 341 OD1 ASN A 23 -6.005 -5.162 1.385 1.00 0.00 O ATOM 342 ND2 ASN A 23 -6.765 -3.469 0.238 1.00 0.00 N ATOM 0 H ASN A 23 -3.209 -3.243 1.556 1.00 0.00 H new ATOM 0 HA ASN A 23 -2.712 -4.596 -0.880 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -5.207 -4.245 -1.615 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -4.712 -5.732 -0.832 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -7.486 -3.303 0.940 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -6.705 -2.868 -0.584 1.00 0.00 H new ATOM 349 N SER A 24 -3.486 -2.410 -2.157 1.00 0.00 N ATOM 350 CA SER A 24 -3.249 -1.117 -2.789 1.00 0.00 C ATOM 351 C SER A 24 -4.221 -0.013 -2.355 1.00 0.00 C ATOM 352 O SER A 24 -3.797 1.111 -2.102 1.00 0.00 O ATOM 353 CB SER A 24 -3.222 -1.258 -4.313 1.00 0.00 C ATOM 354 OG SER A 24 -4.450 -1.807 -4.767 1.00 0.00 O ATOM 0 H SER A 24 -3.709 -3.158 -2.814 1.00 0.00 H new ATOM 0 HA SER A 24 -2.270 -0.792 -2.438 1.00 0.00 H new ATOM 0 HB2 SER A 24 -3.056 -0.285 -4.775 1.00 0.00 H new ATOM 0 HB3 SER A 24 -2.393 -1.899 -4.613 1.00 0.00 H new ATOM 0 HG SER A 24 -4.429 -1.894 -5.743 1.00 0.00 H new ATOM 360 N CYS A 25 -5.505 -0.349 -2.197 1.00 0.00 N ATOM 361 CA CYS A 25 -6.593 0.524 -1.730 1.00 0.00 C ATOM 362 C CYS A 25 -6.286 1.198 -0.383 1.00 0.00 C ATOM 363 O CYS A 25 -6.357 2.413 -0.214 1.00 0.00 O ATOM 364 CB CYS A 25 -7.843 -0.346 -1.606 1.00 0.00 C ATOM 365 SG CYS A 25 -9.423 0.536 -1.511 1.00 0.00 S ATOM 0 H CYS A 25 -5.835 -1.292 -2.403 1.00 0.00 H new ATOM 0 HA CYS A 25 -6.729 1.335 -2.446 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -7.878 -1.020 -2.462 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -7.742 -0.966 -0.715 1.00 0.00 H new ATOM 370 N ILE A 26 -5.903 0.387 0.592 1.00 0.00 N ATOM 371 CA ILE A 26 -5.561 0.866 1.944 1.00 0.00 C ATOM 372 C ILE A 26 -4.279 1.710 1.917 1.00 0.00 C ATOM 373 O ILE A 26 -4.212 2.777 2.527 1.00 0.00 O ATOM 374 CB ILE A 26 -5.500 -0.303 2.966 1.00 0.00 C ATOM 375 CG1 ILE A 26 -6.036 0.114 4.349 1.00 0.00 C ATOM 376 CG2 ILE A 26 -4.106 -0.862 3.222 1.00 0.00 C ATOM 377 CD1 ILE A 26 -7.557 0.315 4.388 1.00 0.00 C ATOM 0 H ILE A 26 -5.817 -0.623 0.479 1.00 0.00 H new ATOM 0 HA ILE A 26 -6.360 1.522 2.288 1.00 0.00 H new ATOM 0 HB ILE A 26 -6.115 -1.067 2.491 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -5.760 -0.646 5.080 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -5.548 1.040 4.653 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -4.167 -1.673 3.948 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -3.689 -1.241 2.289 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -3.463 -0.073 3.612 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -7.860 0.607 5.394 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -7.839 1.097 3.683 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -8.054 -0.616 4.116 1.00 0.00 H new ATOM 389 N ALA A 27 -3.303 1.262 1.123 1.00 0.00 N ATOM 390 CA ALA A 27 -2.037 1.944 0.851 1.00 0.00 C ATOM 391 C ALA A 27 -2.168 3.275 0.075 1.00 0.00 C ATOM 392 O ALA A 27 -1.153 3.946 -0.124 1.00 0.00 O ATOM 393 CB ALA A 27 -1.130 0.973 0.095 1.00 0.00 C ATOM 0 H ALA A 27 -3.378 0.372 0.630 1.00 0.00 H new ATOM 0 HA ALA A 27 -1.614 2.230 1.814 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -0.178 1.458 -0.121 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -0.956 0.087 0.706 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -1.608 0.681 -0.840 1.00 0.00 H new ATOM 399 N ARG A 28 -3.388 3.658 -0.345 1.00 0.00 N ATOM 400 CA ARG A 28 -3.726 4.966 -0.939 1.00 0.00 C ATOM 401 C ARG A 28 -4.705 5.804 -0.113 1.00 0.00 C ATOM 402 O ARG A 28 -4.601 7.029 -0.107 1.00 0.00 O ATOM 403 CB ARG A 28 -4.192 4.806 -2.395 1.00 0.00 C ATOM 404 CG ARG A 28 -5.505 4.020 -2.568 1.00 0.00 C ATOM 405 CD ARG A 28 -6.056 4.099 -3.999 1.00 0.00 C ATOM 406 NE ARG A 28 -6.476 5.472 -4.352 1.00 0.00 N ATOM 407 CZ ARG A 28 -6.964 5.891 -5.506 1.00 0.00 C ATOM 408 NH1 ARG A 28 -7.181 5.079 -6.502 1.00 0.00 N ATOM 409 NH2 ARG A 28 -7.248 7.149 -5.684 1.00 0.00 N ATOM 0 H ARG A 28 -4.197 3.041 -0.277 1.00 0.00 H new ATOM 0 HA ARG A 28 -2.800 5.541 -0.932 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -4.317 5.796 -2.833 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -3.407 4.304 -2.960 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -5.336 2.976 -2.305 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -6.250 4.408 -1.874 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -5.294 3.761 -4.701 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -6.905 3.422 -4.099 1.00 0.00 H new ATOM 0 HE ARG A 28 -6.378 6.176 -3.621 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -6.973 4.085 -6.404 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -7.559 5.437 -7.379 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -7.094 7.818 -4.930 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -7.624 7.465 -6.578 1.00 0.00 H new ATOM 423 N CYS A 29 -5.626 5.169 0.612 1.00 0.00 N ATOM 424 CA CYS A 29 -6.605 5.830 1.486 1.00 0.00 C ATOM 425 C CYS A 29 -5.962 6.659 2.621 1.00 0.00 C ATOM 426 O CYS A 29 -6.535 7.646 3.082 1.00 0.00 O ATOM 427 CB CYS A 29 -7.546 4.757 2.047 1.00 0.00 C ATOM 428 SG CYS A 29 -8.758 4.156 0.842 1.00 0.00 S ATOM 0 H CYS A 29 -5.717 4.153 0.610 1.00 0.00 H new ATOM 0 HA CYS A 29 -7.159 6.555 0.889 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -6.952 3.915 2.404 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -8.074 5.163 2.910 1.00 0.00 H new ATOM 0 HG CYS A 29 -8.188 3.305 0.041 1.00 0.00 H new ATOM 433 N ASN A 30 -4.748 6.291 3.036 1.00 0.00 N ATOM 434 CA ASN A 30 -3.864 7.010 3.952 1.00 0.00 C ATOM 435 C ASN A 30 -3.190 8.283 3.369 1.00 0.00 C ATOM 436 O ASN A 30 -2.599 9.055 4.127 1.00 0.00 O ATOM 437 CB ASN A 30 -2.818 5.982 4.421 1.00 0.00 C ATOM 438 CG ASN A 30 -1.979 5.381 3.300 1.00 0.00 C ATOM 439 OD1 ASN A 30 -2.033 5.789 2.150 1.00 0.00 O ATOM 440 ND2 ASN A 30 -1.181 4.387 3.596 1.00 0.00 N ATOM 0 H ASN A 30 -4.328 5.418 2.716 1.00 0.00 H new ATOM 0 HA ASN A 30 -4.462 7.410 4.771 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -2.153 6.461 5.140 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -3.329 5.176 4.948 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -0.609 3.958 2.868 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -1.131 4.041 4.554 1.00 0.00 H new ATOM 447 N GLY A 31 -3.268 8.524 2.052 1.00 0.00 N ATOM 448 CA GLY A 31 -2.746 9.717 1.366 1.00 0.00 C ATOM 449 C GLY A 31 -1.360 9.580 0.706 1.00 0.00 C ATOM 450 O GLY A 31 -0.879 10.554 0.124 1.00 0.00 O ATOM 0 H GLY A 31 -3.713 7.868 1.410 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -3.462 10.009 0.598 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -2.701 10.533 2.087 1.00 0.00 H new ATOM 454 N VAL A 32 -0.719 8.406 0.763 1.00 0.00 N ATOM 455 CA VAL A 32 0.542 8.078 0.053 1.00 0.00 C ATOM 456 C VAL A 32 0.267 7.223 -1.196 1.00 0.00 C ATOM 457 O VAL A 32 -0.856 6.780 -1.433 1.00 0.00 O ATOM 458 CB VAL A 32 1.604 7.503 1.031 1.00 0.00 C ATOM 459 CG1 VAL A 32 1.069 6.458 2.015 1.00 0.00 C ATOM 460 CG2 VAL A 32 2.878 6.919 0.419 1.00 0.00 C ATOM 0 H VAL A 32 -1.068 7.627 1.321 1.00 0.00 H new ATOM 0 HA VAL A 32 0.991 8.994 -0.332 1.00 0.00 H new ATOM 0 HB VAL A 32 1.869 8.426 1.546 1.00 0.00 H new ATOM 0 HG11 VAL A 32 1.880 6.114 2.657 1.00 0.00 H new ATOM 0 HG12 VAL A 32 0.285 6.903 2.628 1.00 0.00 H new ATOM 0 HG13 VAL A 32 0.661 5.612 1.461 1.00 0.00 H new ATOM 0 HG21 VAL A 32 3.529 6.555 1.213 1.00 0.00 H new ATOM 0 HG22 VAL A 32 2.618 6.094 -0.244 1.00 0.00 H new ATOM 0 HG23 VAL A 32 3.396 7.692 -0.149 1.00 0.00 H new ATOM 470 N SER A 33 1.277 7.040 -2.041 1.00 0.00 N ATOM 471 CA SER A 33 1.288 6.193 -3.232 1.00 0.00 C ATOM 472 C SER A 33 2.182 4.962 -3.056 1.00 0.00 C ATOM 473 O SER A 33 3.198 4.994 -2.353 1.00 0.00 O ATOM 474 CB SER A 33 1.764 7.000 -4.445 1.00 0.00 C ATOM 475 OG SER A 33 2.609 8.101 -4.127 1.00 0.00 O ATOM 0 H SER A 33 2.171 7.511 -1.903 1.00 0.00 H new ATOM 0 HA SER A 33 0.267 5.845 -3.391 1.00 0.00 H new ATOM 0 HB2 SER A 33 2.297 6.333 -5.123 1.00 0.00 H new ATOM 0 HB3 SER A 33 0.892 7.371 -4.983 1.00 0.00 H new ATOM 0 HG SER A 33 2.870 8.562 -4.952 1.00 0.00 H new ATOM 481 N ILE A 34 1.823 3.867 -3.729 1.00 0.00 N ATOM 482 CA ILE A 34 2.572 2.621 -3.759 1.00 0.00 C ATOM 483 C ILE A 34 3.909 2.826 -4.490 1.00 0.00 C ATOM 484 O ILE A 34 3.949 3.310 -5.626 1.00 0.00 O ATOM 485 CB ILE A 34 1.678 1.485 -4.313 1.00 0.00 C ATOM 486 CG1 ILE A 34 1.558 1.347 -5.848 1.00 0.00 C ATOM 487 CG2 ILE A 34 0.264 1.518 -3.694 1.00 0.00 C ATOM 488 CD1 ILE A 34 2.614 0.402 -6.445 1.00 0.00 C ATOM 0 H ILE A 34 0.970 3.828 -4.287 1.00 0.00 H new ATOM 0 HA ILE A 34 2.848 2.304 -2.753 1.00 0.00 H new ATOM 0 HB ILE A 34 2.231 0.599 -4.001 1.00 0.00 H new ATOM 0 HG12 ILE A 34 0.563 0.978 -6.099 1.00 0.00 H new ATOM 0 HG13 ILE A 34 1.657 2.331 -6.306 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -0.333 0.706 -4.108 1.00 0.00 H new ATOM 0 HG22 ILE A 34 0.337 1.400 -2.613 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -0.212 2.471 -3.924 1.00 0.00 H new ATOM 0 HD11 ILE A 34 2.481 0.344 -7.525 1.00 0.00 H new ATOM 0 HD12 ILE A 34 3.611 0.783 -6.222 1.00 0.00 H new ATOM 0 HD13 ILE A 34 2.500 -0.592 -6.012 1.00 0.00 H new ATOM 500 N LYS A 35 5.019 2.502 -3.821 1.00 0.00 N ATOM 501 CA LYS A 35 6.374 2.518 -4.390 1.00 0.00 C ATOM 502 C LYS A 35 6.641 1.270 -5.245 1.00 0.00 C ATOM 503 O LYS A 35 7.261 1.374 -6.305 1.00 0.00 O ATOM 504 CB LYS A 35 7.397 2.659 -3.247 1.00 0.00 C ATOM 505 CG LYS A 35 8.789 3.134 -3.698 1.00 0.00 C ATOM 506 CD LYS A 35 8.778 4.576 -4.234 1.00 0.00 C ATOM 507 CE LYS A 35 10.204 5.074 -4.494 1.00 0.00 C ATOM 508 NZ LYS A 35 10.203 6.456 -5.042 1.00 0.00 N ATOM 0 H LYS A 35 5.002 2.213 -2.843 1.00 0.00 H new ATOM 0 HA LYS A 35 6.472 3.373 -5.059 1.00 0.00 H new ATOM 0 HB2 LYS A 35 7.007 3.362 -2.511 1.00 0.00 H new ATOM 0 HB3 LYS A 35 7.499 1.696 -2.746 1.00 0.00 H new ATOM 0 HG2 LYS A 35 9.481 3.068 -2.858 1.00 0.00 H new ATOM 0 HG3 LYS A 35 9.163 2.465 -4.473 1.00 0.00 H new ATOM 0 HD2 LYS A 35 8.199 4.621 -5.156 1.00 0.00 H new ATOM 0 HD3 LYS A 35 8.285 5.231 -3.516 1.00 0.00 H new ATOM 0 HE2 LYS A 35 10.775 5.049 -3.566 1.00 0.00 H new ATOM 0 HE3 LYS A 35 10.704 4.404 -5.193 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 11.182 6.765 -5.207 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 9.678 6.473 -5.940 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 9.748 7.098 -4.363 1.00 0.00 H new ATOM 522 N SER A 36 6.133 0.114 -4.813 1.00 0.00 N ATOM 523 CA SER A 36 6.145 -1.158 -5.559 1.00 0.00 C ATOM 524 C SER A 36 5.097 -2.157 -5.054 1.00 0.00 C ATOM 525 O SER A 36 4.577 -2.045 -3.941 1.00 0.00 O ATOM 526 CB SER A 36 7.531 -1.820 -5.507 1.00 0.00 C ATOM 527 OG SER A 36 8.043 -1.884 -4.182 1.00 0.00 O ATOM 0 H SER A 36 5.684 0.029 -3.901 1.00 0.00 H new ATOM 0 HA SER A 36 5.896 -0.898 -6.588 1.00 0.00 H new ATOM 0 HB2 SER A 36 7.467 -2.827 -5.920 1.00 0.00 H new ATOM 0 HB3 SER A 36 8.223 -1.261 -6.136 1.00 0.00 H new ATOM 0 HG SER A 36 8.924 -2.313 -4.192 1.00 0.00 H new ATOM 533 N GLU A 37 4.789 -3.158 -5.883 1.00 0.00 N ATOM 534 CA GLU A 37 3.960 -4.308 -5.532 1.00 0.00 C ATOM 535 C GLU A 37 4.715 -5.344 -4.683 1.00 0.00 C ATOM 536 O GLU A 37 5.936 -5.504 -4.786 1.00 0.00 O ATOM 537 CB GLU A 37 3.400 -4.955 -6.808 1.00 0.00 C ATOM 538 CG GLU A 37 4.443 -5.352 -7.866 1.00 0.00 C ATOM 539 CD GLU A 37 3.783 -6.116 -9.030 1.00 0.00 C ATOM 540 OE1 GLU A 37 3.283 -5.470 -9.984 1.00 0.00 O ATOM 541 OE2 GLU A 37 3.764 -7.372 -9.007 1.00 0.00 O ATOM 0 H GLU A 37 5.122 -3.189 -6.847 1.00 0.00 H new ATOM 0 HA GLU A 37 3.137 -3.943 -4.917 1.00 0.00 H new ATOM 0 HB2 GLU A 37 2.838 -5.846 -6.526 1.00 0.00 H new ATOM 0 HB3 GLU A 37 2.692 -4.263 -7.264 1.00 0.00 H new ATOM 0 HG2 GLU A 37 4.939 -4.459 -8.247 1.00 0.00 H new ATOM 0 HG3 GLU A 37 5.213 -5.973 -7.408 1.00 0.00 H new ATOM 548 N GLY A 38 3.962 -6.070 -3.855 1.00 0.00 N ATOM 549 CA GLY A 38 4.474 -6.956 -2.814 1.00 0.00 C ATOM 550 C GLY A 38 4.941 -6.173 -1.583 1.00 0.00 C ATOM 551 O GLY A 38 5.297 -4.994 -1.657 1.00 0.00 O ATOM 0 H GLY A 38 2.943 -6.055 -3.894 1.00 0.00 H new ATOM 0 HA2 GLY A 38 3.697 -7.662 -2.523 1.00 0.00 H new ATOM 0 HA3 GLY A 38 5.304 -7.541 -3.210 1.00 0.00 H new ATOM 555 N SER A 39 4.974 -6.842 -0.435 1.00 0.00 N ATOM 556 CA SER A 39 5.641 -6.338 0.773 1.00 0.00 C ATOM 557 C SER A 39 7.139 -6.104 0.542 1.00 0.00 C ATOM 558 O SER A 39 7.789 -6.835 -0.214 1.00 0.00 O ATOM 559 CB SER A 39 5.440 -7.316 1.933 1.00 0.00 C ATOM 560 OG SER A 39 5.723 -8.657 1.557 1.00 0.00 O ATOM 0 H SER A 39 4.538 -7.755 -0.310 1.00 0.00 H new ATOM 0 HA SER A 39 5.188 -5.378 1.022 1.00 0.00 H new ATOM 0 HB2 SER A 39 6.084 -7.029 2.764 1.00 0.00 H new ATOM 0 HB3 SER A 39 4.412 -7.249 2.289 1.00 0.00 H new ATOM 0 HG SER A 39 5.584 -9.249 2.326 1.00 0.00 H new ATOM 566 N CYS A 40 7.697 -5.082 1.197 1.00 0.00 N ATOM 567 CA CYS A 40 9.115 -4.732 1.057 1.00 0.00 C ATOM 568 C CYS A 40 10.029 -5.364 2.126 1.00 0.00 C ATOM 569 O CYS A 40 9.578 -5.674 3.236 1.00 0.00 O ATOM 570 CB CYS A 40 9.306 -3.212 0.972 1.00 0.00 C ATOM 571 SG CYS A 40 8.215 -2.125 1.923 1.00 0.00 S ATOM 0 H CYS A 40 7.182 -4.476 1.836 1.00 0.00 H new ATOM 0 HA CYS A 40 9.436 -5.173 0.113 1.00 0.00 H new ATOM 0 HB2 CYS A 40 10.330 -2.994 1.275 1.00 0.00 H new ATOM 0 HB3 CYS A 40 9.216 -2.929 -0.077 1.00 0.00 H new ATOM 576 N PRO A 41 11.328 -5.536 1.804 1.00 0.00 N ATOM 577 CA PRO A 41 12.337 -6.046 2.733 1.00 0.00 C ATOM 578 C PRO A 41 12.698 -5.016 3.819 1.00 0.00 C ATOM 579 O PRO A 41 12.552 -3.806 3.629 1.00 0.00 O ATOM 580 CB PRO A 41 13.544 -6.385 1.848 1.00 0.00 C ATOM 581 CG PRO A 41 13.430 -5.395 0.688 1.00 0.00 C ATOM 582 CD PRO A 41 11.919 -5.265 0.498 1.00 0.00 C ATOM 0 HA PRO A 41 11.976 -6.914 3.285 1.00 0.00 H new ATOM 0 HB2 PRO A 41 14.483 -6.264 2.388 1.00 0.00 H new ATOM 0 HB3 PRO A 41 13.508 -7.417 1.499 1.00 0.00 H new ATOM 0 HG2 PRO A 41 13.891 -4.437 0.928 1.00 0.00 H new ATOM 0 HG3 PRO A 41 13.920 -5.768 -0.211 1.00 0.00 H new ATOM 0 HD2 PRO A 41 11.654 -4.267 0.148 1.00 0.00 H new ATOM 0 HD3 PRO A 41 11.557 -5.971 -0.249 1.00 0.00 H new ATOM 590 N THR A 42 13.215 -5.499 4.952 1.00 0.00 N ATOM 591 CA THR A 42 13.554 -4.706 6.149 1.00 0.00 C ATOM 592 C THR A 42 14.936 -5.085 6.700 1.00 0.00 C ATOM 593 O THR A 42 15.081 -5.823 7.680 1.00 0.00 O ATOM 594 CB THR A 42 12.457 -4.811 7.225 1.00 0.00 C ATOM 595 OG1 THR A 42 12.049 -6.152 7.440 1.00 0.00 O ATOM 596 CG2 THR A 42 11.207 -4.013 6.846 1.00 0.00 C ATOM 0 H THR A 42 13.419 -6.491 5.071 1.00 0.00 H new ATOM 0 HA THR A 42 13.605 -3.660 5.847 1.00 0.00 H new ATOM 0 HB THR A 42 12.905 -4.405 8.132 1.00 0.00 H new ATOM 0 HG1 THR A 42 11.354 -6.176 8.130 1.00 0.00 H new ATOM 0 HG21 THR A 42 10.459 -4.114 7.632 1.00 0.00 H new ATOM 0 HG22 THR A 42 11.469 -2.962 6.727 1.00 0.00 H new ATOM 0 HG23 THR A 42 10.802 -4.394 5.908 1.00 0.00 H new ATOM 604 N GLY A 43 15.980 -4.580 6.040 1.00 0.00 N ATOM 605 CA GLY A 43 17.386 -4.900 6.337 1.00 0.00 C ATOM 606 C GLY A 43 18.425 -4.120 5.512 1.00 0.00 C ATOM 607 O GLY A 43 19.528 -4.627 5.289 1.00 0.00 O ATOM 0 H GLY A 43 15.874 -3.923 5.267 1.00 0.00 H new ATOM 0 HA2 GLY A 43 17.569 -4.710 7.395 1.00 0.00 H new ATOM 0 HA3 GLY A 43 17.542 -5.966 6.173 1.00 0.00 H new ATOM 611 N ILE A 44 18.073 -2.919 5.032 1.00 0.00 N ATOM 612 CA ILE A 44 18.885 -2.045 4.158 1.00 0.00 C ATOM 613 C ILE A 44 18.863 -0.574 4.612 1.00 0.00 C ATOM 614 O ILE A 44 17.808 -0.095 5.090 1.00 0.00 O ATOM 615 CB ILE A 44 18.479 -2.259 2.678 1.00 0.00 C ATOM 616 CG1 ILE A 44 19.511 -1.608 1.731 1.00 0.00 C ATOM 617 CG2 ILE A 44 17.048 -1.769 2.391 1.00 0.00 C ATOM 618 CD1 ILE A 44 19.352 -2.029 0.264 1.00 0.00 C ATOM 619 OXT ILE A 44 19.927 0.082 4.544 1.00 0.00 O ATOM 0 H ILE A 44 17.167 -2.505 5.252 1.00 0.00 H new ATOM 0 HA ILE A 44 19.933 -2.332 4.246 1.00 0.00 H new ATOM 0 HB ILE A 44 18.478 -3.332 2.488 1.00 0.00 H new ATOM 0 HG12 ILE A 44 19.422 -0.524 1.801 1.00 0.00 H new ATOM 0 HG13 ILE A 44 20.515 -1.868 2.068 1.00 0.00 H new ATOM 0 HG21 ILE A 44 16.809 -1.940 1.341 1.00 0.00 H new ATOM 0 HG22 ILE A 44 16.344 -2.316 3.018 1.00 0.00 H new ATOM 0 HG23 ILE A 44 16.977 -0.704 2.611 1.00 0.00 H new ATOM 0 HD11 ILE A 44 20.110 -1.532 -0.341 1.00 0.00 H new ATOM 0 HD12 ILE A 44 19.471 -3.109 0.181 1.00 0.00 H new ATOM 0 HD13 ILE A 44 18.361 -1.745 -0.091 1.00 0.00 H new TER 631 ILE A 44