USER MOD reduce.3.24.130724 H: found=0, std=0, add=271, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 269 hydrogens (1 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 Set 1.1: A 72 CYS SG : rot -48:sc= -13.6! USER MOD Set 1.2: A 81 CYS SG : rot -50:sc= -15! USER MOD Set 2.1: A 55 CYS SG : rot -32:sc= -12.3! USER MOD Set 2.2: A 70 CYS SG : rot -69:sc= -11.7! USER MOD Single : A 45 LYS NZ :NH3+ -174:sc=-0.00753 (180deg=-0.0498) USER MOD Single : A 49 GLN : amide:sc= -1.45 K(o=-1.5,f=-9.4!) USER MOD Single : A 53 HIS : no HD1:sc= -0.101 X(o=-0.1,f=-0.14) USER MOD Single : A 57 ASN : amide:sc= -12.4! C(o=-12!,f=-10!) USER MOD Single : A 58 GLN : amide:sc= -0.0294 X(o=-0.029,f=0) USER MOD Single : A 60 HIS : no HD1:sc= -1.09 K(o=-1.1,f=-2.1) USER MOD Single : A 62 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 68 TYR OH : rot 180:sc= 0 USER MOD Single : A 69 THR OG1 : rot 180:sc= -0.231 USER MOD Single : A 71 THR OG1 : rot 180:sc= 0 USER MOD Single : A 79 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 80 ASN : amide:sc= -1.25 K(o=-1.2,f=-0.31) USER MOD Single : A 84 SER OG : rot -42:sc= 0.784 USER MOD Single : A 85 THR OG1 : rot 1:sc= -1.57! USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 45 -9.742 2.507 -19.991 1.00 0.00 N ATOM 2 CA LYS A 45 -9.495 2.189 -18.496 1.00 0.00 C ATOM 3 C LYS A 45 -9.293 0.689 -18.386 1.00 0.00 C ATOM 4 O LYS A 45 -10.137 -0.084 -18.713 1.00 0.00 O ATOM 5 CB LYS A 45 -10.754 2.481 -17.763 1.00 0.00 C ATOM 6 CG LYS A 45 -11.074 4.005 -17.857 1.00 0.00 C ATOM 7 CD LYS A 45 -12.268 4.316 -17.220 1.00 0.00 C ATOM 8 CE LYS A 45 -12.689 5.808 -17.297 1.00 0.00 C ATOM 9 NZ LYS A 45 -11.725 6.677 -16.617 1.00 0.00 N ATOM 0 HA LYS A 45 -8.649 2.757 -18.109 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -11.575 1.900 -18.184 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -10.656 2.184 -16.719 1.00 0.00 H new ATOM 0 HG2 LYS A 45 -10.262 4.576 -17.408 1.00 0.00 H new ATOM 0 HG3 LYS A 45 -11.131 4.302 -18.904 1.00 0.00 H new ATOM 0 HD2 LYS A 45 -13.062 3.708 -17.654 1.00 0.00 H new ATOM 0 HD3 LYS A 45 -12.186 4.032 -16.171 1.00 0.00 H new ATOM 0 HE2 LYS A 45 -12.777 6.108 -18.341 1.00 0.00 H new ATOM 0 HE3 LYS A 45 -13.673 5.933 -16.846 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 -12.088 7.651 -16.600 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 -11.584 6.343 -15.642 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 -10.818 6.654 -17.126 1.00 0.00 H new ATOM 24 N ASP A 46 -8.076 0.327 -17.873 1.00 0.00 N ATOM 25 CA ASP A 46 -7.879 -1.149 -17.726 1.00 0.00 C ATOM 26 C ASP A 46 -7.602 -1.511 -16.308 1.00 0.00 C ATOM 27 O ASP A 46 -7.918 -2.672 -15.889 1.00 0.00 O ATOM 28 CB ASP A 46 -6.650 -1.562 -18.533 1.00 0.00 C ATOM 29 CG ASP A 46 -6.860 -1.133 -20.008 1.00 0.00 C ATOM 30 OD1 ASP A 46 -7.469 -1.938 -20.700 1.00 0.00 O ATOM 31 OD2 ASP A 46 -6.415 -0.005 -20.306 1.00 0.00 O ATOM 0 H ASP A 46 -7.312 0.940 -17.589 1.00 0.00 H new ATOM 0 HA ASP A 46 -8.785 -1.648 -18.069 1.00 0.00 H new ATOM 0 HB2 ASP A 46 -5.755 -1.092 -18.126 1.00 0.00 H new ATOM 0 HB3 ASP A 46 -6.501 -2.640 -18.470 1.00 0.00 H new ATOM 36 N GLY A 47 -7.029 -0.580 -15.563 1.00 0.00 N ATOM 37 CA GLY A 47 -6.871 -0.962 -14.136 1.00 0.00 C ATOM 38 C GLY A 47 -6.164 0.190 -13.427 1.00 0.00 C ATOM 39 O GLY A 47 -4.933 0.430 -13.594 1.00 0.00 O ATOM 0 H GLY A 47 -6.696 0.339 -15.854 1.00 0.00 H new ATOM 0 HA2 GLY A 47 -7.843 -1.154 -13.681 1.00 0.00 H new ATOM 0 HA3 GLY A 47 -6.291 -1.880 -14.047 1.00 0.00 H new ATOM 43 N ASP A 48 -6.936 0.948 -12.637 1.00 0.00 N ATOM 44 CA ASP A 48 -6.263 1.966 -11.838 1.00 0.00 C ATOM 45 C ASP A 48 -5.990 1.485 -10.395 1.00 0.00 C ATOM 46 O ASP A 48 -6.246 2.176 -9.414 1.00 0.00 O ATOM 47 CB ASP A 48 -7.221 3.208 -11.763 1.00 0.00 C ATOM 48 CG ASP A 48 -7.661 3.689 -13.180 1.00 0.00 C ATOM 49 OD1 ASP A 48 -6.924 4.600 -13.649 1.00 0.00 O ATOM 50 OD2 ASP A 48 -8.677 3.323 -13.606 1.00 0.00 O ATOM 0 H ASP A 48 -7.949 0.884 -12.539 1.00 0.00 H new ATOM 0 HA ASP A 48 -5.305 2.200 -12.302 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -8.103 2.951 -11.177 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -6.718 4.023 -11.243 1.00 0.00 H new ATOM 55 N GLN A 49 -5.367 0.345 -10.289 1.00 0.00 N ATOM 56 CA GLN A 49 -5.189 -0.175 -8.901 1.00 0.00 C ATOM 57 C GLN A 49 -3.922 0.463 -8.266 1.00 0.00 C ATOM 58 O GLN A 49 -3.763 0.465 -7.060 1.00 0.00 O ATOM 59 CB GLN A 49 -4.940 -1.716 -8.953 1.00 0.00 C ATOM 60 CG GLN A 49 -5.947 -2.448 -9.900 1.00 0.00 C ATOM 61 CD GLN A 49 -5.414 -2.422 -11.376 1.00 0.00 C ATOM 62 OE1 GLN A 49 -4.629 -1.580 -11.757 1.00 0.00 O ATOM 63 NE2 GLN A 49 -5.926 -3.394 -12.109 1.00 0.00 N ATOM 0 H GLN A 49 -4.993 -0.222 -11.050 1.00 0.00 H new ATOM 0 HA GLN A 49 -6.082 0.063 -8.322 1.00 0.00 H new ATOM 0 HB2 GLN A 49 -3.922 -1.906 -9.292 1.00 0.00 H new ATOM 0 HB3 GLN A 49 -5.024 -2.130 -7.948 1.00 0.00 H new ATOM 0 HG2 GLN A 49 -6.083 -3.479 -9.572 1.00 0.00 H new ATOM 0 HG3 GLN A 49 -6.923 -1.966 -9.849 1.00 0.00 H new ATOM 0 HE21 GLN A 49 -6.582 -4.055 -11.693 1.00 0.00 H new ATOM 0 HE22 GLN A 49 -5.666 -3.483 -13.091 1.00 0.00 H new ATOM 72 N CYS A 50 -2.980 0.868 -9.124 1.00 0.00 N ATOM 73 CA CYS A 50 -1.771 1.479 -8.512 1.00 0.00 C ATOM 74 C CYS A 50 -1.256 2.635 -9.381 1.00 0.00 C ATOM 75 O CYS A 50 -0.155 3.152 -9.160 1.00 0.00 O ATOM 76 CB CYS A 50 -0.647 0.402 -8.441 1.00 0.00 C ATOM 77 SG CYS A 50 0.955 0.900 -7.735 1.00 0.00 S ATOM 0 H CYS A 50 -3.006 0.801 -10.141 1.00 0.00 H new ATOM 0 HA CYS A 50 -2.030 1.850 -7.520 1.00 0.00 H new ATOM 0 HB2 CYS A 50 -1.024 -0.439 -7.859 1.00 0.00 H new ATOM 0 HB3 CYS A 50 -0.469 0.035 -9.452 1.00 0.00 H new ATOM 82 N GLU A 51 -2.119 3.141 -10.217 1.00 0.00 N ATOM 83 CA GLU A 51 -1.618 4.257 -11.069 1.00 0.00 C ATOM 84 C GLU A 51 -1.659 5.584 -10.310 1.00 0.00 C ATOM 85 O GLU A 51 -1.220 6.619 -10.818 1.00 0.00 O ATOM 86 CB GLU A 51 -2.523 4.370 -12.299 1.00 0.00 C ATOM 87 CG GLU A 51 -1.941 5.328 -13.315 1.00 0.00 C ATOM 88 CD GLU A 51 -2.772 5.309 -14.564 1.00 0.00 C ATOM 89 OE1 GLU A 51 -3.648 6.132 -14.614 1.00 0.00 O ATOM 90 OE2 GLU A 51 -2.304 4.638 -15.491 1.00 0.00 O ATOM 0 H GLU A 51 -3.090 2.855 -10.346 1.00 0.00 H new ATOM 0 HA GLU A 51 -0.587 4.049 -11.355 1.00 0.00 H new ATOM 0 HB2 GLU A 51 -2.651 3.387 -12.752 1.00 0.00 H new ATOM 0 HB3 GLU A 51 -3.513 4.712 -11.996 1.00 0.00 H new ATOM 0 HG2 GLU A 51 -1.911 6.336 -12.902 1.00 0.00 H new ATOM 0 HG3 GLU A 51 -0.913 5.047 -13.546 1.00 0.00 H new ATOM 97 N GLY A 52 -2.152 5.542 -9.080 1.00 0.00 N ATOM 98 CA GLY A 52 -2.208 6.829 -8.411 1.00 0.00 C ATOM 99 C GLY A 52 -1.576 6.754 -7.056 1.00 0.00 C ATOM 100 O GLY A 52 -1.737 7.641 -6.238 1.00 0.00 O ATOM 0 H GLY A 52 -2.486 4.724 -8.570 1.00 0.00 H new ATOM 0 HA2 GLY A 52 -1.697 7.580 -9.014 1.00 0.00 H new ATOM 0 HA3 GLY A 52 -3.246 7.149 -8.316 1.00 0.00 H new ATOM 104 N HIS A 53 -0.753 5.697 -6.868 1.00 0.00 N ATOM 105 CA HIS A 53 -0.089 5.619 -5.531 1.00 0.00 C ATOM 106 C HIS A 53 -1.163 5.752 -4.396 1.00 0.00 C ATOM 107 O HIS A 53 -1.375 6.823 -3.858 1.00 0.00 O ATOM 108 CB HIS A 53 0.911 6.766 -5.402 1.00 0.00 C ATOM 109 CG HIS A 53 1.505 6.819 -3.994 1.00 0.00 C ATOM 110 ND1 HIS A 53 2.068 5.743 -3.605 1.00 0.00 N ATOM 111 CD2 HIS A 53 1.918 7.952 -3.450 1.00 0.00 C ATOM 112 CE1 HIS A 53 3.022 6.185 -2.763 1.00 0.00 C ATOM 113 NE2 HIS A 53 2.908 7.555 -2.647 1.00 0.00 N ATOM 0 H HIS A 53 -0.542 4.957 -7.537 1.00 0.00 H new ATOM 0 HA HIS A 53 0.423 4.661 -5.438 1.00 0.00 H new ATOM 0 HB2 HIS A 53 1.710 6.641 -6.133 1.00 0.00 H new ATOM 0 HB3 HIS A 53 0.417 7.711 -5.628 1.00 0.00 H new ATOM 0 HD2 HIS A 53 1.546 8.952 -3.615 1.00 0.00 H new ATOM 0 HE1 HIS A 53 3.754 5.569 -2.262 1.00 0.00 H new ATOM 0 HE2 HIS A 53 3.478 8.157 -2.053 1.00 0.00 H new ATOM 122 N PRO A 54 -1.709 4.607 -3.960 1.00 0.00 N ATOM 123 CA PRO A 54 -2.810 4.609 -2.998 1.00 0.00 C ATOM 124 C PRO A 54 -2.278 4.350 -1.596 1.00 0.00 C ATOM 125 O PRO A 54 -2.888 4.786 -0.617 1.00 0.00 O ATOM 126 CB PRO A 54 -3.700 3.427 -3.395 1.00 0.00 C ATOM 127 CG PRO A 54 -2.915 2.579 -4.408 1.00 0.00 C ATOM 128 CD PRO A 54 -1.714 3.422 -4.842 1.00 0.00 C ATOM 0 HA PRO A 54 -3.338 5.563 -3.002 1.00 0.00 H new ATOM 0 HB2 PRO A 54 -3.962 2.833 -2.519 1.00 0.00 H new ATOM 0 HB3 PRO A 54 -4.634 3.780 -3.832 1.00 0.00 H new ATOM 0 HG2 PRO A 54 -2.589 1.641 -3.958 1.00 0.00 H new ATOM 0 HG3 PRO A 54 -3.538 2.322 -5.264 1.00 0.00 H new ATOM 0 HD2 PRO A 54 -0.786 2.859 -4.744 1.00 0.00 H new ATOM 0 HD3 PRO A 54 -1.800 3.715 -5.888 1.00 0.00 H new ATOM 136 N CYS A 55 -1.154 3.666 -1.512 1.00 0.00 N ATOM 137 CA CYS A 55 -0.692 3.336 -0.112 1.00 0.00 C ATOM 138 C CYS A 55 -0.029 4.585 0.540 1.00 0.00 C ATOM 139 O CYS A 55 0.749 5.288 -0.082 1.00 0.00 O ATOM 140 CB CYS A 55 0.330 2.233 -0.203 1.00 0.00 C ATOM 141 SG CYS A 55 -0.192 0.688 -1.005 1.00 0.00 S ATOM 0 H CYS A 55 -0.573 3.341 -2.285 1.00 0.00 H new ATOM 0 HA CYS A 55 -1.544 3.028 0.494 1.00 0.00 H new ATOM 0 HB2 CYS A 55 1.197 2.618 -0.741 1.00 0.00 H new ATOM 0 HB3 CYS A 55 0.662 1.995 0.807 1.00 0.00 H new ATOM 0 HG CYS A 55 -1.457 0.490 -0.782 1.00 0.00 H new ATOM 146 N LEU A 56 -0.298 4.749 1.812 1.00 0.00 N ATOM 147 CA LEU A 56 0.285 5.911 2.479 1.00 0.00 C ATOM 148 C LEU A 56 1.688 5.563 3.030 1.00 0.00 C ATOM 149 O LEU A 56 2.161 4.457 2.885 1.00 0.00 O ATOM 150 CB LEU A 56 -0.595 6.287 3.685 1.00 0.00 C ATOM 151 CG LEU A 56 -1.886 6.989 3.295 1.00 0.00 C ATOM 152 CD1 LEU A 56 -2.779 7.038 4.533 1.00 0.00 C ATOM 153 CD2 LEU A 56 -1.626 8.409 2.741 1.00 0.00 C ATOM 0 H LEU A 56 -0.880 4.140 2.387 1.00 0.00 H new ATOM 0 HA LEU A 56 0.352 6.728 1.760 1.00 0.00 H new ATOM 0 HB2 LEU A 56 -0.836 5.384 4.245 1.00 0.00 H new ATOM 0 HB3 LEU A 56 -0.026 6.934 4.353 1.00 0.00 H new ATOM 0 HG LEU A 56 -2.375 6.436 2.493 1.00 0.00 H new ATOM 0 HD11 LEU A 56 -3.716 7.537 4.286 1.00 0.00 H new ATOM 0 HD12 LEU A 56 -2.987 6.023 4.872 1.00 0.00 H new ATOM 0 HD13 LEU A 56 -2.272 7.589 5.325 1.00 0.00 H new ATOM 0 HD21 LEU A 56 -2.575 8.875 2.475 1.00 0.00 H new ATOM 0 HD22 LEU A 56 -1.127 9.010 3.501 1.00 0.00 H new ATOM 0 HD23 LEU A 56 -0.993 8.344 1.856 1.00 0.00 H new ATOM 165 N ASN A 57 2.306 6.594 3.606 1.00 0.00 N ATOM 166 CA ASN A 57 3.669 6.426 4.159 1.00 0.00 C ATOM 167 C ASN A 57 4.545 5.636 3.207 1.00 0.00 C ATOM 168 O ASN A 57 5.169 4.648 3.580 1.00 0.00 O ATOM 169 CB ASN A 57 3.596 5.689 5.541 1.00 0.00 C ATOM 170 CG ASN A 57 2.837 4.410 5.426 1.00 0.00 C ATOM 171 OD1 ASN A 57 3.390 3.335 5.171 1.00 0.00 O ATOM 172 ND2 ASN A 57 1.540 4.561 5.611 1.00 0.00 N ATOM 0 H ASN A 57 1.909 7.529 3.705 1.00 0.00 H new ATOM 0 HA ASN A 57 4.108 7.415 4.294 1.00 0.00 H new ATOM 0 HB2 ASN A 57 4.604 5.486 5.903 1.00 0.00 H new ATOM 0 HB3 ASN A 57 3.117 6.335 6.277 1.00 0.00 H new ATOM 0 HD21 ASN A 57 0.918 3.755 5.547 1.00 0.00 H new ATOM 0 HD22 ASN A 57 1.158 5.484 5.819 1.00 0.00 H new ATOM 179 N GLN A 58 4.668 6.127 1.987 1.00 0.00 N ATOM 180 CA GLN A 58 5.574 5.480 1.143 1.00 0.00 C ATOM 181 C GLN A 58 5.359 3.935 1.118 1.00 0.00 C ATOM 182 O GLN A 58 6.300 3.194 0.829 1.00 0.00 O ATOM 183 CB GLN A 58 7.001 5.758 1.659 1.00 0.00 C ATOM 184 CG GLN A 58 8.048 5.806 0.540 1.00 0.00 C ATOM 185 CD GLN A 58 9.465 6.092 1.085 1.00 0.00 C ATOM 186 OE1 GLN A 58 9.858 7.097 1.472 1.00 0.00 O ATOM 187 NE2 GLN A 58 10.155 4.976 1.145 1.00 0.00 N ATOM 0 H GLN A 58 4.169 6.929 1.601 1.00 0.00 H new ATOM 0 HA GLN A 58 5.422 5.860 0.133 1.00 0.00 H new ATOM 0 HB2 GLN A 58 7.008 6.707 2.196 1.00 0.00 H new ATOM 0 HB3 GLN A 58 7.279 4.985 2.375 1.00 0.00 H new ATOM 0 HG2 GLN A 58 8.050 4.856 0.005 1.00 0.00 H new ATOM 0 HG3 GLN A 58 7.774 6.577 -0.180 1.00 0.00 H new ATOM 0 HE21 GLN A 58 9.755 4.109 0.785 1.00 0.00 H new ATOM 0 HE22 GLN A 58 11.090 4.976 1.552 1.00 0.00 H new ATOM 196 N GLY A 59 4.123 3.496 1.336 1.00 0.00 N ATOM 197 CA GLY A 59 3.962 2.057 1.240 1.00 0.00 C ATOM 198 C GLY A 59 4.107 1.574 -0.211 1.00 0.00 C ATOM 199 O GLY A 59 4.527 2.269 -1.110 1.00 0.00 O ATOM 0 H GLY A 59 3.297 4.052 1.558 1.00 0.00 H new ATOM 0 HA2 GLY A 59 4.706 1.563 1.866 1.00 0.00 H new ATOM 0 HA3 GLY A 59 2.982 1.772 1.624 1.00 0.00 H new ATOM 203 N HIS A 60 3.889 0.285 -0.334 1.00 0.00 N ATOM 204 CA HIS A 60 4.095 -0.307 -1.698 1.00 0.00 C ATOM 205 C HIS A 60 2.742 -0.698 -2.286 1.00 0.00 C ATOM 206 O HIS A 60 1.832 -1.105 -1.559 1.00 0.00 O ATOM 207 CB HIS A 60 4.921 -1.594 -1.562 1.00 0.00 C ATOM 208 CG HIS A 60 5.268 -2.171 -2.945 1.00 0.00 C ATOM 209 ND1 HIS A 60 4.386 -2.921 -3.478 1.00 0.00 N ATOM 210 CD2 HIS A 60 6.184 -1.622 -3.726 1.00 0.00 C ATOM 211 CE1 HIS A 60 4.726 -2.885 -4.786 1.00 0.00 C ATOM 212 NE2 HIS A 60 5.848 -2.077 -4.938 1.00 0.00 N ATOM 0 H HIS A 60 3.594 -0.354 0.404 1.00 0.00 H new ATOM 0 HA HIS A 60 4.600 0.420 -2.334 1.00 0.00 H new ATOM 0 HB2 HIS A 60 5.837 -1.386 -1.010 1.00 0.00 H new ATOM 0 HB3 HIS A 60 4.362 -2.331 -0.986 1.00 0.00 H new ATOM 0 HD2 HIS A 60 7.000 -0.969 -3.453 1.00 0.00 H new ATOM 0 HE1 HIS A 60 4.210 -3.400 -5.583 1.00 0.00 H new ATOM 0 HE2 HIS A 60 6.327 -1.869 -5.814 1.00 0.00 H new ATOM 221 N CYS A 61 2.607 -0.592 -3.622 1.00 0.00 N ATOM 222 CA CYS A 61 1.332 -1.098 -4.191 1.00 0.00 C ATOM 223 C CYS A 61 1.653 -2.071 -5.335 1.00 0.00 C ATOM 224 O CYS A 61 2.133 -1.674 -6.391 1.00 0.00 O ATOM 225 CB CYS A 61 0.543 0.051 -4.759 1.00 0.00 C ATOM 226 SG CYS A 61 1.426 1.159 -5.896 1.00 0.00 S ATOM 0 H CYS A 61 3.286 -0.203 -4.276 1.00 0.00 H new ATOM 0 HA CYS A 61 0.758 -1.595 -3.410 1.00 0.00 H new ATOM 0 HB2 CYS A 61 -0.322 -0.355 -5.282 1.00 0.00 H new ATOM 0 HB3 CYS A 61 0.163 0.647 -3.929 1.00 0.00 H new ATOM 231 N LYS A 62 1.433 -3.353 -5.092 1.00 0.00 N ATOM 232 CA LYS A 62 1.720 -4.278 -6.220 1.00 0.00 C ATOM 233 C LYS A 62 0.450 -4.483 -7.034 1.00 0.00 C ATOM 234 O LYS A 62 -0.593 -4.963 -6.521 1.00 0.00 O ATOM 235 CB LYS A 62 2.164 -5.654 -5.677 1.00 0.00 C ATOM 236 CG LYS A 62 2.504 -6.667 -6.839 1.00 0.00 C ATOM 237 CD LYS A 62 3.885 -6.326 -7.482 1.00 0.00 C ATOM 238 CE LYS A 62 4.179 -7.314 -8.650 1.00 0.00 C ATOM 239 NZ LYS A 62 5.613 -7.159 -9.059 1.00 0.00 N ATOM 0 H LYS A 62 1.092 -3.765 -4.224 1.00 0.00 H new ATOM 0 HA LYS A 62 2.510 -3.847 -6.835 1.00 0.00 H new ATOM 0 HB2 LYS A 62 3.039 -5.527 -5.039 1.00 0.00 H new ATOM 0 HB3 LYS A 62 1.373 -6.070 -5.053 1.00 0.00 H new ATOM 0 HG2 LYS A 62 2.521 -7.684 -6.448 1.00 0.00 H new ATOM 0 HG3 LYS A 62 1.724 -6.631 -7.600 1.00 0.00 H new ATOM 0 HD2 LYS A 62 3.881 -5.301 -7.852 1.00 0.00 H new ATOM 0 HD3 LYS A 62 4.672 -6.391 -6.731 1.00 0.00 H new ATOM 0 HE2 LYS A 62 3.984 -8.339 -8.336 1.00 0.00 H new ATOM 0 HE3 LYS A 62 3.521 -7.108 -9.494 1.00 0.00 H new ATOM 0 HZ1 LYS A 62 5.824 -7.813 -9.839 1.00 0.00 H new ATOM 0 HZ2 LYS A 62 5.781 -6.182 -9.372 1.00 0.00 H new ATOM 0 HZ3 LYS A 62 6.230 -7.374 -8.250 1.00 0.00 H new ATOM 253 N ASP A 63 0.555 -4.150 -8.296 1.00 0.00 N ATOM 254 CA ASP A 63 -0.667 -4.322 -9.110 1.00 0.00 C ATOM 255 C ASP A 63 -0.826 -5.814 -9.519 1.00 0.00 C ATOM 256 O ASP A 63 0.173 -6.553 -9.695 1.00 0.00 O ATOM 257 CB ASP A 63 -0.498 -3.496 -10.434 1.00 0.00 C ATOM 258 CG ASP A 63 -1.702 -3.721 -11.379 1.00 0.00 C ATOM 259 OD1 ASP A 63 -2.790 -3.567 -10.897 1.00 0.00 O ATOM 260 OD2 ASP A 63 -1.444 -4.135 -12.496 1.00 0.00 O ATOM 0 H ASP A 63 1.384 -3.789 -8.769 1.00 0.00 H new ATOM 0 HA ASP A 63 -1.531 -3.993 -8.533 1.00 0.00 H new ATOM 0 HB2 ASP A 63 -0.409 -2.436 -10.198 1.00 0.00 H new ATOM 0 HB3 ASP A 63 0.424 -3.790 -10.936 1.00 0.00 H new ATOM 264 N GLY A 64 -2.084 -6.220 -9.746 1.00 0.00 N ATOM 265 CA GLY A 64 -2.252 -7.578 -10.243 1.00 0.00 C ATOM 266 C GLY A 64 -3.752 -7.846 -10.509 1.00 0.00 C ATOM 267 O GLY A 64 -4.279 -7.593 -11.617 1.00 0.00 O ATOM 0 H GLY A 64 -2.933 -5.673 -9.605 1.00 0.00 H new ATOM 0 HA2 GLY A 64 -1.679 -7.715 -11.160 1.00 0.00 H new ATOM 0 HA3 GLY A 64 -1.867 -8.293 -9.516 1.00 0.00 H new ATOM 271 N ILE A 65 -4.408 -8.411 -9.444 1.00 0.00 N ATOM 272 CA ILE A 65 -5.862 -8.621 -9.592 1.00 0.00 C ATOM 273 C ILE A 65 -6.591 -7.272 -9.707 1.00 0.00 C ATOM 274 O ILE A 65 -5.952 -6.217 -9.646 1.00 0.00 O ATOM 275 CB ILE A 65 -6.330 -9.390 -8.272 1.00 0.00 C ATOM 276 CG1 ILE A 65 -5.575 -10.736 -8.133 1.00 0.00 C ATOM 277 CG2 ILE A 65 -7.827 -9.665 -8.423 1.00 0.00 C ATOM 278 CD1 ILE A 65 -5.903 -11.349 -6.717 1.00 0.00 C ATOM 0 H ILE A 65 -3.991 -8.701 -8.560 1.00 0.00 H new ATOM 0 HA ILE A 65 -6.092 -9.190 -10.493 1.00 0.00 H new ATOM 0 HB ILE A 65 -6.120 -8.789 -7.387 1.00 0.00 H new ATOM 0 HG12 ILE A 65 -5.878 -11.424 -8.923 1.00 0.00 H new ATOM 0 HG13 ILE A 65 -4.501 -10.581 -8.239 1.00 0.00 H new ATOM 0 HG21 ILE A 65 -8.191 -10.191 -7.541 1.00 0.00 H new ATOM 0 HG22 ILE A 65 -8.361 -8.721 -8.529 1.00 0.00 H new ATOM 0 HG23 ILE A 65 -7.997 -10.279 -9.307 1.00 0.00 H new ATOM 0 HD11 ILE A 65 -5.380 -12.298 -6.601 1.00 0.00 H new ATOM 0 HD12 ILE A 65 -5.579 -10.659 -5.938 1.00 0.00 H new ATOM 0 HD13 ILE A 65 -6.977 -11.514 -6.632 1.00 0.00 H new ATOM 290 N GLY A 66 -7.891 -7.322 -9.976 1.00 0.00 N ATOM 291 CA GLY A 66 -8.513 -5.993 -10.088 1.00 0.00 C ATOM 292 C GLY A 66 -8.218 -5.132 -8.855 1.00 0.00 C ATOM 293 O GLY A 66 -8.340 -3.883 -8.877 1.00 0.00 O ATOM 0 H GLY A 66 -8.478 -8.146 -10.107 1.00 0.00 H new ATOM 0 HA2 GLY A 66 -8.143 -5.490 -10.982 1.00 0.00 H new ATOM 0 HA3 GLY A 66 -9.591 -6.103 -10.208 1.00 0.00 H new ATOM 297 N ASP A 67 -7.904 -5.819 -7.783 1.00 0.00 N ATOM 298 CA ASP A 67 -7.460 -5.034 -6.623 1.00 0.00 C ATOM 299 C ASP A 67 -5.954 -5.217 -6.446 1.00 0.00 C ATOM 300 O ASP A 67 -5.427 -6.347 -6.469 1.00 0.00 O ATOM 301 CB ASP A 67 -8.134 -5.554 -5.417 1.00 0.00 C ATOM 302 CG ASP A 67 -9.633 -5.206 -5.470 1.00 0.00 C ATOM 303 OD1 ASP A 67 -9.883 -4.018 -5.338 1.00 0.00 O ATOM 304 OD2 ASP A 67 -10.388 -6.114 -5.605 1.00 0.00 O ATOM 0 H ASP A 67 -7.936 -6.833 -7.674 1.00 0.00 H new ATOM 0 HA ASP A 67 -7.698 -3.981 -6.773 1.00 0.00 H new ATOM 0 HB2 ASP A 67 -8.004 -6.634 -5.353 1.00 0.00 H new ATOM 0 HB3 ASP A 67 -7.682 -5.125 -4.523 1.00 0.00 H new ATOM 309 N TYR A 68 -5.267 -4.090 -6.196 1.00 0.00 N ATOM 310 CA TYR A 68 -3.834 -4.240 -6.004 1.00 0.00 C ATOM 311 C TYR A 68 -3.571 -4.782 -4.607 1.00 0.00 C ATOM 312 O TYR A 68 -4.494 -5.212 -3.933 1.00 0.00 O ATOM 313 CB TYR A 68 -3.197 -2.883 -6.060 1.00 0.00 C ATOM 314 CG TYR A 68 -3.863 -1.978 -5.078 1.00 0.00 C ATOM 315 CD1 TYR A 68 -5.129 -1.431 -5.362 1.00 0.00 C ATOM 316 CD2 TYR A 68 -3.356 -1.843 -3.757 1.00 0.00 C ATOM 317 CE1 TYR A 68 -5.863 -0.831 -4.369 1.00 0.00 C ATOM 318 CE2 TYR A 68 -4.157 -1.309 -2.739 1.00 0.00 C ATOM 319 CZ TYR A 68 -5.395 -0.807 -3.043 1.00 0.00 C ATOM 320 OH TYR A 68 -6.190 -0.312 -2.021 1.00 0.00 O ATOM 0 H TYR A 68 -5.647 -3.146 -6.128 1.00 0.00 H new ATOM 0 HA TYR A 68 -3.437 -4.906 -6.770 1.00 0.00 H new ATOM 0 HB2 TYR A 68 -2.133 -2.960 -5.836 1.00 0.00 H new ATOM 0 HB3 TYR A 68 -3.282 -2.471 -7.066 1.00 0.00 H new ATOM 0 HD1 TYR A 68 -5.524 -1.484 -6.366 1.00 0.00 H new ATOM 0 HD2 TYR A 68 -2.346 -2.154 -3.536 1.00 0.00 H new ATOM 0 HE1 TYR A 68 -6.811 -0.372 -4.609 1.00 0.00 H new ATOM 0 HE2 TYR A 68 -3.800 -1.293 -1.720 1.00 0.00 H new ATOM 0 HH TYR A 68 -5.706 -0.374 -1.171 1.00 0.00 H new ATOM 330 N THR A 69 -2.314 -4.711 -4.168 1.00 0.00 N ATOM 331 CA THR A 69 -2.172 -5.076 -2.741 1.00 0.00 C ATOM 332 C THR A 69 -1.259 -4.069 -2.072 1.00 0.00 C ATOM 333 O THR A 69 -0.155 -3.768 -2.587 1.00 0.00 O ATOM 334 CB THR A 69 -1.494 -6.451 -2.629 1.00 0.00 C ATOM 335 OG1 THR A 69 -0.609 -6.518 -3.755 1.00 0.00 O ATOM 336 CG2 THR A 69 -2.543 -7.566 -2.658 1.00 0.00 C ATOM 0 H THR A 69 -1.477 -4.444 -4.687 1.00 0.00 H new ATOM 0 HA THR A 69 -3.157 -5.093 -2.274 1.00 0.00 H new ATOM 0 HB THR A 69 -0.951 -6.579 -1.693 1.00 0.00 H new ATOM 0 HG1 THR A 69 -0.136 -7.376 -3.749 1.00 0.00 H new ATOM 0 HG21 THR A 69 -2.048 -8.534 -2.578 1.00 0.00 H new ATOM 0 HG22 THR A 69 -3.231 -7.440 -1.822 1.00 0.00 H new ATOM 0 HG23 THR A 69 -3.098 -7.519 -3.595 1.00 0.00 H new ATOM 344 N CYS A 70 -1.687 -3.594 -0.885 1.00 0.00 N ATOM 345 CA CYS A 70 -0.815 -2.602 -0.250 1.00 0.00 C ATOM 346 C CYS A 70 0.165 -3.316 0.654 1.00 0.00 C ATOM 347 O CYS A 70 -0.223 -3.928 1.652 1.00 0.00 O ATOM 348 CB CYS A 70 -1.622 -1.630 0.601 1.00 0.00 C ATOM 349 SG CYS A 70 -2.340 -0.222 -0.299 1.00 0.00 S ATOM 0 H CYS A 70 -2.542 -3.850 -0.391 1.00 0.00 H new ATOM 0 HA CYS A 70 -0.298 -2.048 -1.034 1.00 0.00 H new ATOM 0 HB2 CYS A 70 -2.429 -2.180 1.086 1.00 0.00 H new ATOM 0 HB3 CYS A 70 -0.979 -1.245 1.392 1.00 0.00 H new ATOM 0 HG CYS A 70 -1.389 0.573 -0.691 1.00 0.00 H new ATOM 354 N THR A 71 1.439 -3.308 0.267 1.00 0.00 N ATOM 355 CA THR A 71 2.373 -3.948 1.190 1.00 0.00 C ATOM 356 C THR A 71 3.019 -2.865 2.074 1.00 0.00 C ATOM 357 O THR A 71 3.743 -1.996 1.568 1.00 0.00 O ATOM 358 CB THR A 71 3.480 -4.658 0.392 1.00 0.00 C ATOM 359 OG1 THR A 71 2.732 -5.626 -0.383 1.00 0.00 O ATOM 360 CG2 THR A 71 4.442 -5.331 1.372 1.00 0.00 C ATOM 0 H THR A 71 1.822 -2.909 -0.590 1.00 0.00 H new ATOM 0 HA THR A 71 1.840 -4.673 1.805 1.00 0.00 H new ATOM 0 HB THR A 71 4.090 -4.008 -0.235 1.00 0.00 H new ATOM 0 HG1 THR A 71 3.348 -6.144 -0.941 1.00 0.00 H new ATOM 0 HG21 THR A 71 5.231 -5.838 0.817 1.00 0.00 H new ATOM 0 HG22 THR A 71 4.883 -4.577 2.024 1.00 0.00 H new ATOM 0 HG23 THR A 71 3.898 -6.058 1.975 1.00 0.00 H new ATOM 368 N CYS A 72 2.821 -2.961 3.383 1.00 0.00 N ATOM 369 CA CYS A 72 3.337 -1.793 4.172 1.00 0.00 C ATOM 370 C CYS A 72 4.772 -2.036 4.539 1.00 0.00 C ATOM 371 O CYS A 72 5.232 -3.225 4.584 1.00 0.00 O ATOM 372 CB CYS A 72 2.536 -1.684 5.457 1.00 0.00 C ATOM 373 SG CYS A 72 0.748 -1.533 5.243 1.00 0.00 S ATOM 0 H CYS A 72 2.370 -3.720 3.893 1.00 0.00 H new ATOM 0 HA CYS A 72 3.248 -0.883 3.579 1.00 0.00 H new ATOM 0 HB2 CYS A 72 2.739 -2.564 6.068 1.00 0.00 H new ATOM 0 HB3 CYS A 72 2.893 -0.819 6.016 1.00 0.00 H new ATOM 0 HG CYS A 72 0.493 -0.619 4.354 1.00 0.00 H new ATOM 378 N ALA A 73 5.499 -0.940 4.804 1.00 0.00 N ATOM 379 CA ALA A 73 6.858 -1.189 5.220 1.00 0.00 C ATOM 380 C ALA A 73 6.898 -1.575 6.656 1.00 0.00 C ATOM 381 O ALA A 73 5.857 -1.745 7.314 1.00 0.00 O ATOM 382 CB ALA A 73 7.676 0.081 5.095 1.00 0.00 C ATOM 0 H ALA A 73 5.196 0.032 4.743 1.00 0.00 H new ATOM 0 HA ALA A 73 7.256 -1.985 4.590 1.00 0.00 H new ATOM 0 HB1 ALA A 73 8.701 -0.114 5.411 1.00 0.00 H new ATOM 0 HB2 ALA A 73 7.673 0.415 4.057 1.00 0.00 H new ATOM 0 HB3 ALA A 73 7.243 0.856 5.727 1.00 0.00 H new ATOM 388 N GLU A 74 8.093 -1.903 7.114 1.00 0.00 N ATOM 389 CA GLU A 74 8.152 -2.290 8.495 1.00 0.00 C ATOM 390 C GLU A 74 7.637 -1.137 9.392 1.00 0.00 C ATOM 391 O GLU A 74 8.055 0.045 9.217 1.00 0.00 O ATOM 392 CB GLU A 74 9.606 -2.561 8.862 1.00 0.00 C ATOM 393 CG GLU A 74 9.690 -3.206 10.241 1.00 0.00 C ATOM 394 CD GLU A 74 11.158 -3.493 10.589 1.00 0.00 C ATOM 395 OE1 GLU A 74 11.612 -4.525 10.127 1.00 0.00 O ATOM 396 OE2 GLU A 74 11.755 -2.598 11.191 1.00 0.00 O ATOM 0 H GLU A 74 8.969 -1.909 6.591 1.00 0.00 H new ATOM 0 HA GLU A 74 7.536 -3.177 8.646 1.00 0.00 H new ATOM 0 HB2 GLU A 74 10.060 -3.215 8.118 1.00 0.00 H new ATOM 0 HB3 GLU A 74 10.171 -1.629 8.854 1.00 0.00 H new ATOM 0 HG2 GLU A 74 9.251 -2.546 10.989 1.00 0.00 H new ATOM 0 HG3 GLU A 74 9.115 -4.132 10.256 1.00 0.00 H new ATOM 403 N GLY A 75 6.772 -1.491 10.361 1.00 0.00 N ATOM 404 CA GLY A 75 6.267 -0.367 11.220 1.00 0.00 C ATOM 405 C GLY A 75 5.161 0.391 10.504 1.00 0.00 C ATOM 406 O GLY A 75 4.854 1.543 10.806 1.00 0.00 O ATOM 0 H GLY A 75 6.430 -2.429 10.568 1.00 0.00 H new ATOM 0 HA2 GLY A 75 5.893 -0.762 12.165 1.00 0.00 H new ATOM 0 HA3 GLY A 75 7.085 0.312 11.460 1.00 0.00 H new ATOM 410 N PHE A 76 4.517 -0.312 9.590 1.00 0.00 N ATOM 411 CA PHE A 76 3.323 0.323 9.035 1.00 0.00 C ATOM 412 C PHE A 76 2.278 -0.723 8.825 1.00 0.00 C ATOM 413 O PHE A 76 2.573 -1.855 8.433 1.00 0.00 O ATOM 414 CB PHE A 76 3.624 0.969 7.710 1.00 0.00 C ATOM 415 CG PHE A 76 4.680 2.022 7.920 1.00 0.00 C ATOM 416 CD1 PHE A 76 4.344 3.300 8.391 1.00 0.00 C ATOM 417 CD2 PHE A 76 6.015 1.703 7.776 1.00 0.00 C ATOM 418 CE1 PHE A 76 5.353 4.228 8.690 1.00 0.00 C ATOM 419 CE2 PHE A 76 7.017 2.616 8.063 1.00 0.00 C ATOM 420 CZ PHE A 76 6.683 3.899 8.500 1.00 0.00 C ATOM 0 H PHE A 76 4.763 -1.237 9.238 1.00 0.00 H new ATOM 0 HA PHE A 76 2.979 1.088 9.731 1.00 0.00 H new ATOM 0 HB2 PHE A 76 3.970 0.223 6.995 1.00 0.00 H new ATOM 0 HB3 PHE A 76 2.722 1.416 7.293 1.00 0.00 H new ATOM 0 HD1 PHE A 76 3.307 3.570 8.524 1.00 0.00 H new ATOM 0 HD2 PHE A 76 6.286 0.716 7.431 1.00 0.00 H new ATOM 0 HE1 PHE A 76 5.090 5.204 9.070 1.00 0.00 H new ATOM 0 HE2 PHE A 76 8.054 2.336 7.949 1.00 0.00 H new ATOM 0 HZ PHE A 76 7.457 4.629 8.688 1.00 0.00 H new ATOM 430 N GLU A 77 1.063 -0.352 9.112 1.00 0.00 N ATOM 431 CA GLU A 77 -0.002 -1.400 8.963 1.00 0.00 C ATOM 432 C GLU A 77 -1.269 -0.738 8.469 1.00 0.00 C ATOM 433 O GLU A 77 -1.363 0.491 8.381 1.00 0.00 O ATOM 434 CB GLU A 77 -0.351 -2.073 10.326 1.00 0.00 C ATOM 435 CG GLU A 77 0.889 -2.523 11.111 1.00 0.00 C ATOM 436 CD GLU A 77 1.581 -3.679 10.431 1.00 0.00 C ATOM 437 OE1 GLU A 77 0.858 -4.415 9.706 1.00 0.00 O ATOM 438 OE2 GLU A 77 2.772 -3.808 10.694 1.00 0.00 O ATOM 0 H GLU A 77 0.764 0.572 9.425 1.00 0.00 H new ATOM 0 HA GLU A 77 0.375 -2.153 8.271 1.00 0.00 H new ATOM 0 HB2 GLU A 77 -0.924 -1.373 10.934 1.00 0.00 H new ATOM 0 HB3 GLU A 77 -0.992 -2.936 10.145 1.00 0.00 H new ATOM 0 HG2 GLU A 77 1.583 -1.688 11.208 1.00 0.00 H new ATOM 0 HG3 GLU A 77 0.597 -2.814 12.120 1.00 0.00 H new ATOM 445 N GLY A 78 -2.304 -1.523 8.451 1.00 0.00 N ATOM 446 CA GLY A 78 -3.526 -0.939 7.930 1.00 0.00 C ATOM 447 C GLY A 78 -3.615 -1.128 6.415 1.00 0.00 C ATOM 448 O GLY A 78 -2.662 -1.499 5.723 1.00 0.00 O ATOM 0 H GLY A 78 -2.345 -2.494 8.761 1.00 0.00 H new ATOM 0 HA2 GLY A 78 -4.389 -1.401 8.410 1.00 0.00 H new ATOM 0 HA3 GLY A 78 -3.558 0.124 8.171 1.00 0.00 H new ATOM 452 N LYS A 79 -4.788 -0.754 5.887 1.00 0.00 N ATOM 453 CA LYS A 79 -4.906 -0.904 4.446 1.00 0.00 C ATOM 454 C LYS A 79 -3.925 0.027 3.755 1.00 0.00 C ATOM 455 O LYS A 79 -3.172 -0.394 2.852 1.00 0.00 O ATOM 456 CB LYS A 79 -6.330 -0.487 4.034 1.00 0.00 C ATOM 457 CG LYS A 79 -6.600 -0.690 2.559 1.00 0.00 C ATOM 458 CD LYS A 79 -6.683 -2.187 2.267 1.00 0.00 C ATOM 459 CE LYS A 79 -7.194 -2.437 0.823 1.00 0.00 C ATOM 460 NZ LYS A 79 -7.398 -3.889 0.606 1.00 0.00 N ATOM 0 H LYS A 79 -5.595 -0.380 6.386 1.00 0.00 H new ATOM 0 HA LYS A 79 -4.699 -1.937 4.165 1.00 0.00 H new ATOM 0 HB2 LYS A 79 -7.053 -1.062 4.613 1.00 0.00 H new ATOM 0 HB3 LYS A 79 -6.483 0.563 4.285 1.00 0.00 H new ATOM 0 HG2 LYS A 79 -7.532 -0.200 2.276 1.00 0.00 H new ATOM 0 HG3 LYS A 79 -5.807 -0.235 1.966 1.00 0.00 H new ATOM 0 HD2 LYS A 79 -5.701 -2.642 2.394 1.00 0.00 H new ATOM 0 HD3 LYS A 79 -7.352 -2.666 2.983 1.00 0.00 H new ATOM 0 HE2 LYS A 79 -8.129 -1.901 0.661 1.00 0.00 H new ATOM 0 HE3 LYS A 79 -6.475 -2.050 0.101 1.00 0.00 H new ATOM 0 HZ1 LYS A 79 -7.740 -4.051 -0.363 1.00 0.00 H new ATOM 0 HZ2 LYS A 79 -6.497 -4.390 0.743 1.00 0.00 H new ATOM 0 HZ3 LYS A 79 -8.100 -4.246 1.285 1.00 0.00 H new ATOM 474 N ASN A 80 -3.909 1.237 4.195 1.00 0.00 N ATOM 475 CA ASN A 80 -2.959 2.127 3.556 1.00 0.00 C ATOM 476 C ASN A 80 -1.571 1.897 4.123 1.00 0.00 C ATOM 477 O ASN A 80 -0.604 2.451 3.621 1.00 0.00 O ATOM 478 CB ASN A 80 -3.292 3.495 3.938 1.00 0.00 C ATOM 479 CG ASN A 80 -4.578 3.916 3.390 1.00 0.00 C ATOM 480 OD1 ASN A 80 -5.669 3.652 3.892 1.00 0.00 O ATOM 481 ND2 ASN A 80 -4.385 4.859 2.600 1.00 0.00 N ATOM 0 H ASN A 80 -4.489 1.628 4.937 1.00 0.00 H new ATOM 0 HA ASN A 80 -2.991 1.955 2.480 1.00 0.00 H new ATOM 0 HB2 ASN A 80 -3.318 3.572 5.025 1.00 0.00 H new ATOM 0 HB3 ASN A 80 -2.510 4.170 3.589 1.00 0.00 H new ATOM 0 HD21 ASN A 80 -5.159 5.468 2.334 1.00 0.00 H new ATOM 0 HD22 ASN A 80 -3.453 5.023 2.219 1.00 0.00 H new ATOM 488 N CYS A 81 -1.498 1.244 5.284 1.00 0.00 N ATOM 489 CA CYS A 81 -0.207 1.334 5.983 1.00 0.00 C ATOM 490 C CYS A 81 -0.230 2.621 6.847 1.00 0.00 C ATOM 491 O CYS A 81 0.806 3.102 7.269 1.00 0.00 O ATOM 492 CB CYS A 81 0.961 1.400 4.968 1.00 0.00 C ATOM 493 SG CYS A 81 0.880 0.216 3.620 1.00 0.00 S ATOM 0 H CYS A 81 -2.235 0.697 5.730 1.00 0.00 H new ATOM 0 HA CYS A 81 -0.057 0.452 6.606 1.00 0.00 H new ATOM 0 HB2 CYS A 81 0.996 2.404 4.545 1.00 0.00 H new ATOM 0 HB3 CYS A 81 1.897 1.248 5.506 1.00 0.00 H new ATOM 0 HG CYS A 81 0.665 -0.973 4.099 1.00 0.00 H new ATOM 498 N GLU A 82 -1.451 3.112 7.086 1.00 0.00 N ATOM 499 CA GLU A 82 -1.541 4.330 7.827 1.00 0.00 C ATOM 500 C GLU A 82 -0.831 4.230 9.190 1.00 0.00 C ATOM 501 O GLU A 82 -0.454 5.271 9.752 1.00 0.00 O ATOM 502 CB GLU A 82 -3.006 4.625 8.090 1.00 0.00 C ATOM 503 CG GLU A 82 -3.770 3.442 8.648 1.00 0.00 C ATOM 504 CD GLU A 82 -5.206 3.857 8.944 1.00 0.00 C ATOM 505 OE1 GLU A 82 -5.386 4.361 10.023 1.00 0.00 O ATOM 506 OE2 GLU A 82 -5.996 3.732 8.035 1.00 0.00 O ATOM 0 H GLU A 82 -2.334 2.697 6.788 1.00 0.00 H new ATOM 0 HA GLU A 82 -1.062 5.115 7.241 1.00 0.00 H new ATOM 0 HB2 GLU A 82 -3.081 5.458 8.789 1.00 0.00 H new ATOM 0 HB3 GLU A 82 -3.476 4.945 7.160 1.00 0.00 H new ATOM 0 HG2 GLU A 82 -3.758 2.619 7.934 1.00 0.00 H new ATOM 0 HG3 GLU A 82 -3.290 3.082 9.558 1.00 0.00 H new ATOM 513 N PHE A 83 -0.796 3.024 9.748 1.00 0.00 N ATOM 514 CA PHE A 83 -0.217 2.981 11.126 1.00 0.00 C ATOM 515 C PHE A 83 1.290 3.023 11.056 1.00 0.00 C ATOM 516 O PHE A 83 1.872 2.817 9.995 1.00 0.00 O ATOM 517 CB PHE A 83 -0.579 1.670 11.809 1.00 0.00 C ATOM 518 CG PHE A 83 -2.042 1.611 12.141 1.00 0.00 C ATOM 519 CD1 PHE A 83 -2.572 2.415 13.124 1.00 0.00 C ATOM 520 CD2 PHE A 83 -2.882 0.755 11.451 1.00 0.00 C ATOM 521 CE1 PHE A 83 -3.915 2.346 13.429 1.00 0.00 C ATOM 522 CE2 PHE A 83 -4.208 0.643 11.788 1.00 0.00 C ATOM 523 CZ PHE A 83 -4.723 1.424 12.794 1.00 0.00 C ATOM 0 H PHE A 83 -1.116 2.144 9.343 1.00 0.00 H new ATOM 0 HA PHE A 83 -0.613 3.834 11.676 1.00 0.00 H new ATOM 0 HB2 PHE A 83 -0.318 0.835 11.159 1.00 0.00 H new ATOM 0 HB3 PHE A 83 0.007 1.559 12.721 1.00 0.00 H new ATOM 0 HD1 PHE A 83 -1.934 3.103 13.659 1.00 0.00 H new ATOM 0 HD2 PHE A 83 -2.489 0.166 10.635 1.00 0.00 H new ATOM 0 HE1 PHE A 83 -4.336 3.014 14.166 1.00 0.00 H new ATOM 0 HE2 PHE A 83 -4.844 -0.056 11.265 1.00 0.00 H new ATOM 0 HZ PHE A 83 -5.757 1.317 13.087 1.00 0.00 H new ATOM 533 N SER A 84 1.906 3.347 12.171 1.00 0.00 N ATOM 534 CA SER A 84 3.344 3.174 12.155 1.00 0.00 C ATOM 535 C SER A 84 3.720 2.201 13.298 1.00 0.00 C ATOM 536 O SER A 84 4.852 2.202 13.766 1.00 0.00 O ATOM 537 CB SER A 84 4.016 4.538 12.378 1.00 0.00 C ATOM 538 OG SER A 84 5.445 4.388 12.303 1.00 0.00 O ATOM 0 H SER A 84 1.484 3.701 13.030 1.00 0.00 H new ATOM 0 HA SER A 84 3.678 2.770 11.199 1.00 0.00 H new ATOM 0 HB2 SER A 84 3.675 5.250 11.627 1.00 0.00 H new ATOM 0 HB3 SER A 84 3.733 4.940 13.351 1.00 0.00 H new ATOM 0 HG SER A 84 5.713 3.571 12.773 1.00 0.00 H new ATOM 544 N THR A 85 2.778 1.304 13.602 1.00 0.00 N ATOM 545 CA THR A 85 3.039 0.387 14.814 1.00 0.00 C ATOM 546 C THR A 85 3.599 1.175 15.989 1.00 0.00 C ATOM 547 O THR A 85 4.105 0.573 16.950 1.00 0.00 O ATOM 548 CB THR A 85 4.058 -0.691 14.385 1.00 0.00 C ATOM 549 OG1 THR A 85 5.295 0.025 14.264 1.00 0.00 O ATOM 550 CG2 THR A 85 3.562 -1.250 13.040 1.00 0.00 C ATOM 0 H THR A 85 1.897 1.165 13.108 1.00 0.00 H new ATOM 0 HA THR A 85 2.100 -0.066 15.133 1.00 0.00 H new ATOM 0 HB THR A 85 4.179 -1.530 15.070 1.00 0.00 H new ATOM 0 HG1 THR A 85 5.152 0.967 14.494 1.00 0.00 H new ATOM 0 HG21 THR A 85 4.250 -2.020 12.690 1.00 0.00 H new ATOM 0 HG22 THR A 85 2.570 -1.682 13.169 1.00 0.00 H new ATOM 0 HG23 THR A 85 3.515 -0.445 12.307 1.00 0.00 H new ATOM 558 N ARG A 86 3.392 2.445 15.953 1.00 0.00 N ATOM 559 CA ARG A 86 3.798 3.210 17.140 1.00 0.00 C ATOM 560 C ARG A 86 3.289 2.514 18.464 1.00 0.00 C ATOM 561 O ARG A 86 2.163 2.098 18.454 1.00 0.00 O ATOM 562 CB ARG A 86 3.168 4.602 17.051 1.00 0.00 C ATOM 563 CG ARG A 86 3.484 5.443 18.283 1.00 0.00 C ATOM 564 CD ARG A 86 2.867 6.828 18.145 1.00 0.00 C ATOM 565 NE ARG A 86 2.962 7.525 19.413 1.00 0.00 N ATOM 566 CZ ARG A 86 4.119 7.956 19.935 1.00 0.00 C ATOM 567 NH1 ARG A 86 5.233 7.819 19.239 1.00 0.00 N ATOM 568 NH2 ARG A 86 4.123 8.401 21.173 1.00 0.00 N ATOM 569 OXT ARG A 86 4.034 2.567 19.428 1.00 0.00 O ATOM 0 H ARG A 86 2.976 2.972 15.185 1.00 0.00 H new ATOM 0 HA ARG A 86 4.886 3.266 17.170 1.00 0.00 H new ATOM 0 HB2 ARG A 86 3.534 5.111 16.159 1.00 0.00 H new ATOM 0 HB3 ARG A 86 2.088 4.506 16.943 1.00 0.00 H new ATOM 0 HG2 ARG A 86 3.098 4.952 19.176 1.00 0.00 H new ATOM 0 HG3 ARG A 86 4.564 5.528 18.407 1.00 0.00 H new ATOM 0 HD2 ARG A 86 3.382 7.392 17.368 1.00 0.00 H new ATOM 0 HD3 ARG A 86 1.824 6.745 17.840 1.00 0.00 H new ATOM 0 HE ARG A 86 2.103 7.696 19.935 1.00 0.00 H new ATOM 0 HH11 ARG A 86 5.207 7.389 18.314 1.00 0.00 H new ATOM 0 HH12 ARG A 86 6.119 8.143 19.626 1.00 0.00 H new ATOM 0 HH21 ARG A 86 3.258 8.413 21.714 1.00 0.00 H new ATOM 0 HH22 ARG A 86 4.991 8.734 21.592 1.00 0.00 H new TER 583 ARG A 86 HETATM 584 O OH A 87 0.710 -4.057 -10.988 1.00 0.00 O