USER MOD reduce.3.24.130724 H: found=0, std=0, add=271, rem=0, adj=13 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 -39:sc= -19.7! USER MOD Set 1.2: A 81 CYS SG : rot -56:sc= -13.3! USER MOD Set 2.1: A 55 CYS SG : rot -50:sc= -9.69! USER MOD Set 2.2: A 70 CYS SG : rot -47:sc= -10.7! USER MOD Single : A 45 LYS NZ :NH3+ 136:sc= -0.17 (180deg=-0.992) USER MOD Single : A 49 GLN : amide:sc= -0.799 X(o=-0.8,f=-1.3) USER MOD Single : A 53 HIS : no HD1:sc= -0.0242 X(o=-0.024,f=-0.22) USER MOD Single : A 57 ASN :FLIP amide:sc= -0.844 F(o=-1.5,f=-0.84) USER MOD Single : A 58 GLN : amide:sc= -1.31! C(o=-1.3!,f=-1.3!) USER MOD Single : A 60 HIS : no HD1:sc= -1.13 K(o=-1.1,f=-2.5!) USER MOD Single : A 62 LYS NZ :NH3+ -166:sc= -0.022 (180deg=-0.243) USER MOD Single : A 68 TYR OH : rot 180:sc= 0 USER MOD Single : A 69 THR OG1 : rot 48:sc= 0.0239 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 :FLIP amide:sc= -1.03 F(o=-3.9!,f=-1) USER MOD Single : A 84 SER OG : rot 46:sc= 0.663 USER MOD Single : A 85 THR OG1 : rot 170:sc= -0.688 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 45 -8.966 -4.161 -19.090 1.00 0.00 N ATOM 2 CA LYS A 45 -7.739 -4.499 -19.752 1.00 0.00 C ATOM 3 C LYS A 45 -6.564 -3.633 -19.112 1.00 0.00 C ATOM 4 O LYS A 45 -5.652 -4.194 -18.544 1.00 0.00 O ATOM 5 CB LYS A 45 -7.781 -4.060 -21.203 1.00 0.00 C ATOM 6 CG LYS A 45 -8.700 -4.973 -22.052 1.00 0.00 C ATOM 7 CD LYS A 45 -8.618 -4.740 -23.489 1.00 0.00 C ATOM 8 CE LYS A 45 -9.536 -5.580 -24.275 1.00 0.00 C ATOM 9 NZ LYS A 45 -10.928 -5.066 -23.873 1.00 0.00 N ATOM 0 HA LYS A 45 -7.592 -5.575 -19.658 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -8.136 -3.031 -21.262 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -6.773 -4.073 -21.616 1.00 0.00 H new ATOM 0 HG2 LYS A 45 -8.445 -6.013 -21.850 1.00 0.00 H new ATOM 0 HG3 LYS A 45 -9.732 -4.829 -21.731 1.00 0.00 H new ATOM 0 HD2 LYS A 45 -8.835 -3.691 -23.692 1.00 0.00 H new ATOM 0 HD3 LYS A 45 -7.596 -4.924 -23.821 1.00 0.00 H new ATOM 0 HE2 LYS A 45 -9.362 -5.471 -25.346 1.00 0.00 H new ATOM 0 HE3 LYS A 45 -9.415 -6.637 -24.038 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 -11.520 -4.968 -24.722 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 -11.371 -5.741 -23.218 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 -10.835 -4.141 -23.407 1.00 0.00 H new ATOM 24 N ASP A 46 -6.651 -2.345 -19.299 1.00 0.00 N ATOM 25 CA ASP A 46 -5.579 -1.611 -18.589 1.00 0.00 C ATOM 26 C ASP A 46 -5.811 -1.585 -17.058 1.00 0.00 C ATOM 27 O ASP A 46 -6.948 -1.497 -16.571 1.00 0.00 O ATOM 28 CB ASP A 46 -5.534 -0.131 -19.074 1.00 0.00 C ATOM 29 CG ASP A 46 -5.269 -0.123 -20.603 1.00 0.00 C ATOM 30 OD1 ASP A 46 -6.277 -0.064 -21.354 1.00 0.00 O ATOM 31 OD2 ASP A 46 -4.062 0.003 -20.917 1.00 0.00 O ATOM 0 H ASP A 46 -7.333 -1.820 -19.846 1.00 0.00 H new ATOM 0 HA ASP A 46 -4.646 -2.131 -18.807 1.00 0.00 H new ATOM 0 HB2 ASP A 46 -6.476 0.370 -18.850 1.00 0.00 H new ATOM 0 HB3 ASP A 46 -4.750 0.416 -18.551 1.00 0.00 H new ATOM 36 N GLY A 47 -4.695 -1.614 -16.296 1.00 0.00 N ATOM 37 CA GLY A 47 -4.963 -1.575 -14.875 1.00 0.00 C ATOM 38 C GLY A 47 -3.683 -1.764 -14.079 1.00 0.00 C ATOM 39 O GLY A 47 -3.289 -2.868 -13.747 1.00 0.00 O ATOM 0 H GLY A 47 -3.723 -1.659 -16.603 1.00 0.00 H new ATOM 0 HA2 GLY A 47 -5.422 -0.622 -14.613 1.00 0.00 H new ATOM 0 HA3 GLY A 47 -5.678 -2.355 -14.614 1.00 0.00 H new ATOM 43 N ASP A 48 -3.133 -0.607 -13.644 1.00 0.00 N ATOM 44 CA ASP A 48 -1.977 -0.761 -12.757 1.00 0.00 C ATOM 45 C ASP A 48 -2.428 -0.645 -11.295 1.00 0.00 C ATOM 46 O ASP A 48 -1.639 -0.916 -10.345 1.00 0.00 O ATOM 47 CB ASP A 48 -0.992 0.392 -13.032 1.00 0.00 C ATOM 48 CG ASP A 48 -0.509 0.397 -14.478 1.00 0.00 C ATOM 49 OD1 ASP A 48 -1.269 0.874 -15.314 1.00 0.00 O ATOM 50 OD2 ASP A 48 0.660 -0.056 -14.641 1.00 0.00 O ATOM 0 H ASP A 48 -3.434 0.342 -13.865 1.00 0.00 H new ATOM 0 HA ASP A 48 -1.513 -1.732 -12.934 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -1.475 1.343 -12.808 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -0.135 0.304 -12.364 1.00 0.00 H new ATOM 55 N GLN A 49 -3.705 -0.311 -11.093 1.00 0.00 N ATOM 56 CA GLN A 49 -4.187 -0.238 -9.710 1.00 0.00 C ATOM 57 C GLN A 49 -3.151 0.449 -8.769 1.00 0.00 C ATOM 58 O GLN A 49 -3.352 0.532 -7.554 1.00 0.00 O ATOM 59 CB GLN A 49 -4.371 -1.640 -9.251 1.00 0.00 C ATOM 60 CG GLN A 49 -5.648 -2.304 -9.857 1.00 0.00 C ATOM 61 CD GLN A 49 -6.912 -1.526 -9.424 1.00 0.00 C ATOM 62 OE1 GLN A 49 -7.191 -1.317 -8.239 1.00 0.00 O ATOM 63 NE2 GLN A 49 -7.673 -1.146 -10.459 1.00 0.00 N ATOM 0 H GLN A 49 -4.389 -0.098 -11.819 1.00 0.00 H new ATOM 0 HA GLN A 49 -5.107 0.346 -9.677 1.00 0.00 H new ATOM 0 HB2 GLN A 49 -3.495 -2.227 -9.526 1.00 0.00 H new ATOM 0 HB3 GLN A 49 -4.438 -1.657 -8.163 1.00 0.00 H new ATOM 0 HG2 GLN A 49 -5.577 -2.320 -10.945 1.00 0.00 H new ATOM 0 HG3 GLN A 49 -5.719 -3.340 -9.527 1.00 0.00 H new ATOM 0 HE21 GLN A 49 -7.377 -1.354 -11.413 1.00 0.00 H new ATOM 0 HE22 GLN A 49 -8.548 -0.649 -10.293 1.00 0.00 H new ATOM 72 N CYS A 50 -2.105 0.961 -9.369 1.00 0.00 N ATOM 73 CA CYS A 50 -1.134 1.629 -8.551 1.00 0.00 C ATOM 74 C CYS A 50 -1.059 3.089 -8.909 1.00 0.00 C ATOM 75 O CYS A 50 -0.201 3.831 -8.392 1.00 0.00 O ATOM 76 CB CYS A 50 0.252 1.032 -8.796 1.00 0.00 C ATOM 77 SG CYS A 50 1.617 1.636 -7.754 1.00 0.00 S ATOM 0 H CYS A 50 -1.911 0.931 -10.370 1.00 0.00 H new ATOM 0 HA CYS A 50 -1.434 1.507 -7.510 1.00 0.00 H new ATOM 0 HB2 CYS A 50 0.182 -0.048 -8.667 1.00 0.00 H new ATOM 0 HB3 CYS A 50 0.518 1.212 -9.838 1.00 0.00 H new ATOM 82 N GLU A 51 -1.933 3.495 -9.801 1.00 0.00 N ATOM 83 CA GLU A 51 -1.845 4.906 -10.196 1.00 0.00 C ATOM 84 C GLU A 51 -2.380 5.801 -9.041 1.00 0.00 C ATOM 85 O GLU A 51 -3.340 5.450 -8.335 1.00 0.00 O ATOM 86 CB GLU A 51 -2.750 5.140 -11.434 1.00 0.00 C ATOM 87 CG GLU A 51 -2.464 6.455 -12.103 1.00 0.00 C ATOM 88 CD GLU A 51 -3.417 6.667 -13.280 1.00 0.00 C ATOM 89 OE1 GLU A 51 -3.058 6.178 -14.329 1.00 0.00 O ATOM 90 OE2 GLU A 51 -4.490 7.228 -13.019 1.00 0.00 O ATOM 0 H GLU A 51 -2.661 2.934 -10.243 1.00 0.00 H new ATOM 0 HA GLU A 51 -0.807 5.153 -10.420 1.00 0.00 H new ATOM 0 HB2 GLU A 51 -2.602 4.330 -12.149 1.00 0.00 H new ATOM 0 HB3 GLU A 51 -3.796 5.109 -11.129 1.00 0.00 H new ATOM 0 HG2 GLU A 51 -2.574 7.268 -11.385 1.00 0.00 H new ATOM 0 HG3 GLU A 51 -1.432 6.476 -12.453 1.00 0.00 H new ATOM 97 N GLY A 52 -1.737 6.965 -8.878 1.00 0.00 N ATOM 98 CA GLY A 52 -2.308 7.824 -7.830 1.00 0.00 C ATOM 99 C GLY A 52 -1.614 7.588 -6.474 1.00 0.00 C ATOM 100 O GLY A 52 -1.860 8.278 -5.483 1.00 0.00 O ATOM 0 H GLY A 52 -0.921 7.307 -9.386 1.00 0.00 H new ATOM 0 HA2 GLY A 52 -2.204 8.870 -8.117 1.00 0.00 H new ATOM 0 HA3 GLY A 52 -3.375 7.625 -7.735 1.00 0.00 H new ATOM 104 N HIS A 53 -0.700 6.581 -6.490 1.00 0.00 N ATOM 105 CA HIS A 53 -0.096 6.247 -5.188 1.00 0.00 C ATOM 106 C HIS A 53 -1.210 6.106 -4.135 1.00 0.00 C ATOM 107 O HIS A 53 -1.503 7.078 -3.414 1.00 0.00 O ATOM 108 CB HIS A 53 0.849 7.359 -4.732 1.00 0.00 C ATOM 109 CG HIS A 53 1.471 7.013 -3.345 1.00 0.00 C ATOM 110 ND1 HIS A 53 2.033 5.871 -3.256 1.00 0.00 N ATOM 111 CD2 HIS A 53 1.914 7.972 -2.540 1.00 0.00 C ATOM 112 CE1 HIS A 53 2.988 6.064 -2.361 1.00 0.00 C ATOM 113 NE2 HIS A 53 2.949 7.377 -1.928 1.00 0.00 N ATOM 0 H HIS A 53 -0.394 6.041 -7.300 1.00 0.00 H new ATOM 0 HA HIS A 53 0.461 5.316 -5.295 1.00 0.00 H new ATOM 0 HB2 HIS A 53 1.641 7.496 -5.468 1.00 0.00 H new ATOM 0 HB3 HIS A 53 0.306 8.302 -4.669 1.00 0.00 H new ATOM 0 HD2 HIS A 53 1.537 8.976 -2.411 1.00 0.00 H new ATOM 0 HE1 HIS A 53 3.688 5.314 -2.022 1.00 0.00 H new ATOM 0 HE2 HIS A 53 3.590 7.813 -1.265 1.00 0.00 H new ATOM 122 N PRO A 54 -1.734 4.875 -3.965 1.00 0.00 N ATOM 123 CA PRO A 54 -2.899 4.656 -3.082 1.00 0.00 C ATOM 124 C PRO A 54 -2.431 4.273 -1.671 1.00 0.00 C ATOM 125 O PRO A 54 -3.106 4.605 -0.674 1.00 0.00 O ATOM 126 CB PRO A 54 -3.647 3.494 -3.683 1.00 0.00 C ATOM 127 CG PRO A 54 -2.765 2.887 -4.810 1.00 0.00 C ATOM 128 CD PRO A 54 -1.641 3.895 -5.057 1.00 0.00 C ATOM 0 HA PRO A 54 -3.513 5.553 -3.003 1.00 0.00 H new ATOM 0 HB2 PRO A 54 -3.862 2.744 -2.922 1.00 0.00 H new ATOM 0 HB3 PRO A 54 -4.605 3.824 -4.085 1.00 0.00 H new ATOM 0 HG2 PRO A 54 -2.362 1.919 -4.511 1.00 0.00 H new ATOM 0 HG3 PRO A 54 -3.348 2.724 -5.716 1.00 0.00 H new ATOM 0 HD2 PRO A 54 -0.668 3.403 -5.059 1.00 0.00 H new ATOM 0 HD3 PRO A 54 -1.756 4.379 -6.027 1.00 0.00 H new ATOM 136 N CYS A 55 -1.327 3.520 -1.607 1.00 0.00 N ATOM 137 CA CYS A 55 -0.941 3.101 -0.250 1.00 0.00 C ATOM 138 C CYS A 55 -0.170 4.247 0.434 1.00 0.00 C ATOM 139 O CYS A 55 0.633 4.929 -0.200 1.00 0.00 O ATOM 140 CB CYS A 55 0.022 1.905 -0.321 1.00 0.00 C ATOM 141 SG CYS A 55 -0.720 0.405 -0.953 1.00 0.00 S ATOM 0 H CYS A 55 -0.739 3.214 -2.382 1.00 0.00 H new ATOM 0 HA CYS A 55 -1.846 2.839 0.299 1.00 0.00 H new ATOM 0 HB2 CYS A 55 0.870 2.172 -0.952 1.00 0.00 H new ATOM 0 HB3 CYS A 55 0.416 1.710 0.676 1.00 0.00 H new ATOM 0 HG CYS A 55 -1.834 0.173 -0.324 1.00 0.00 H new ATOM 146 N LEU A 56 -0.335 4.359 1.755 1.00 0.00 N ATOM 147 CA LEU A 56 0.305 5.520 2.392 1.00 0.00 C ATOM 148 C LEU A 56 1.674 5.095 2.992 1.00 0.00 C ATOM 149 O LEU A 56 2.011 3.925 3.031 1.00 0.00 O ATOM 150 CB LEU A 56 -0.557 6.030 3.533 1.00 0.00 C ATOM 151 CG LEU A 56 -1.799 6.737 3.112 1.00 0.00 C ATOM 152 CD1 LEU A 56 -2.672 6.912 4.383 1.00 0.00 C ATOM 153 CD2 LEU A 56 -1.449 8.075 2.515 1.00 0.00 C ATOM 0 H LEU A 56 -0.856 3.726 2.362 1.00 0.00 H new ATOM 0 HA LEU A 56 0.435 6.297 1.639 1.00 0.00 H new ATOM 0 HB2 LEU A 56 -0.833 5.187 4.166 1.00 0.00 H new ATOM 0 HB3 LEU A 56 0.039 6.706 4.145 1.00 0.00 H new ATOM 0 HG LEU A 56 -2.340 6.171 2.354 1.00 0.00 H new ATOM 0 HD11 LEU A 56 -3.596 7.427 4.122 1.00 0.00 H new ATOM 0 HD12 LEU A 56 -2.908 5.933 4.800 1.00 0.00 H new ATOM 0 HD13 LEU A 56 -2.126 7.499 5.122 1.00 0.00 H new ATOM 0 HD21 LEU A 56 -2.361 8.587 2.209 1.00 0.00 H new ATOM 0 HD22 LEU A 56 -0.925 8.679 3.256 1.00 0.00 H new ATOM 0 HD23 LEU A 56 -0.806 7.929 1.647 1.00 0.00 H new ATOM 165 N ASN A 57 2.363 6.119 3.501 1.00 0.00 N ATOM 166 CA ASN A 57 3.678 5.844 4.173 1.00 0.00 C ATOM 167 C ASN A 57 4.574 5.133 3.138 1.00 0.00 C ATOM 168 O ASN A 57 5.287 4.151 3.464 1.00 0.00 O ATOM 169 CB ASN A 57 3.490 4.910 5.379 1.00 0.00 C ATOM 170 CG ASN A 57 2.702 5.703 6.427 1.00 0.00 C ATOM 171 OD1 ASN A 57 1.404 5.666 6.240 1.00 0.00 O flip ATOM 172 ND2 ASN A 57 3.255 6.414 7.276 1.00 0.00 N flip ATOM 0 H ASN A 57 2.074 7.097 3.476 1.00 0.00 H new ATOM 0 HA ASN A 57 4.117 6.777 4.525 1.00 0.00 H new ATOM 0 HB2 ASN A 57 2.951 4.008 5.090 1.00 0.00 H new ATOM 0 HB3 ASN A 57 4.454 4.592 5.777 1.00 0.00 H new ATOM 0 HD21 ASN A 57 4.270 6.397 7.372 1.00 0.00 H new ATOM 0 HD22 ASN A 57 2.695 7.016 7.880 1.00 0.00 H new ATOM 179 N GLN A 58 4.622 5.662 1.921 1.00 0.00 N ATOM 180 CA GLN A 58 5.531 5.109 0.952 1.00 0.00 C ATOM 181 C GLN A 58 5.355 3.618 0.879 1.00 0.00 C ATOM 182 O GLN A 58 6.298 2.877 0.656 1.00 0.00 O ATOM 183 CB GLN A 58 6.955 5.449 1.344 1.00 0.00 C ATOM 184 CG GLN A 58 7.250 6.988 1.258 1.00 0.00 C ATOM 185 CD GLN A 58 6.462 7.791 2.272 1.00 0.00 C ATOM 186 OE1 GLN A 58 5.505 8.485 1.993 1.00 0.00 O ATOM 187 NE2 GLN A 58 7.005 7.739 3.475 1.00 0.00 N ATOM 0 H GLN A 58 4.058 6.448 1.598 1.00 0.00 H new ATOM 0 HA GLN A 58 5.319 5.535 -0.029 1.00 0.00 H new ATOM 0 HB2 GLN A 58 7.141 5.103 2.361 1.00 0.00 H new ATOM 0 HB3 GLN A 58 7.646 4.913 0.693 1.00 0.00 H new ATOM 0 HG2 GLN A 58 8.315 7.159 1.414 1.00 0.00 H new ATOM 0 HG3 GLN A 58 7.013 7.344 0.255 1.00 0.00 H new ATOM 0 HE21 GLN A 58 7.809 7.135 3.646 1.00 0.00 H new ATOM 0 HE22 GLN A 58 6.620 8.303 4.233 1.00 0.00 H new ATOM 196 N GLY A 59 4.134 3.172 1.074 1.00 0.00 N ATOM 197 CA GLY A 59 4.002 1.707 0.942 1.00 0.00 C ATOM 198 C GLY A 59 4.208 1.294 -0.527 1.00 0.00 C ATOM 199 O GLY A 59 4.739 2.042 -1.365 1.00 0.00 O ATOM 0 H GLY A 59 3.298 3.711 1.299 1.00 0.00 H new ATOM 0 HA2 GLY A 59 4.735 1.208 1.576 1.00 0.00 H new ATOM 0 HA3 GLY A 59 3.017 1.389 1.284 1.00 0.00 H new ATOM 203 N HIS A 60 3.879 0.053 -0.768 1.00 0.00 N ATOM 204 CA HIS A 60 4.133 -0.409 -2.163 1.00 0.00 C ATOM 205 C HIS A 60 2.881 -1.092 -2.704 1.00 0.00 C ATOM 206 O HIS A 60 2.391 -2.035 -2.102 1.00 0.00 O ATOM 207 CB HIS A 60 5.261 -1.451 -2.162 1.00 0.00 C ATOM 208 CG HIS A 60 5.777 -1.723 -3.569 1.00 0.00 C ATOM 209 ND1 HIS A 60 4.938 -2.275 -4.359 1.00 0.00 N ATOM 210 CD2 HIS A 60 7.066 -1.943 -3.803 1.00 0.00 C ATOM 211 CE1 HIS A 60 5.733 -2.998 -5.178 1.00 0.00 C ATOM 212 NE2 HIS A 60 7.037 -2.807 -4.805 1.00 0.00 N ATOM 0 H HIS A 60 3.475 -0.618 -0.115 1.00 0.00 H new ATOM 0 HA HIS A 60 4.403 0.451 -2.775 1.00 0.00 H new ATOM 0 HB2 HIS A 60 6.081 -1.100 -1.535 1.00 0.00 H new ATOM 0 HB3 HIS A 60 4.898 -2.380 -1.721 1.00 0.00 H new ATOM 0 HD2 HIS A 60 7.924 -1.522 -3.301 1.00 0.00 H new ATOM 0 HE1 HIS A 60 5.396 -3.623 -5.992 1.00 0.00 H new ATOM 0 HE2 HIS A 60 7.849 -3.255 -5.228 1.00 0.00 H new ATOM 221 N CYS A 61 2.332 -0.558 -3.801 1.00 0.00 N ATOM 222 CA CYS A 61 1.103 -1.240 -4.290 1.00 0.00 C ATOM 223 C CYS A 61 1.452 -2.068 -5.542 1.00 0.00 C ATOM 224 O CYS A 61 1.860 -1.512 -6.576 1.00 0.00 O ATOM 225 CB CYS A 61 0.087 -0.223 -4.718 1.00 0.00 C ATOM 226 SG CYS A 61 0.728 1.068 -5.838 1.00 0.00 S ATOM 0 H CYS A 61 2.662 0.252 -4.326 1.00 0.00 H new ATOM 0 HA CYS A 61 0.712 -1.865 -3.487 1.00 0.00 H new ATOM 0 HB2 CYS A 61 -0.737 -0.738 -5.212 1.00 0.00 H new ATOM 0 HB3 CYS A 61 -0.324 0.257 -3.830 1.00 0.00 H new ATOM 231 N LYS A 62 1.271 -3.406 -5.415 1.00 0.00 N ATOM 232 CA LYS A 62 1.673 -4.226 -6.574 1.00 0.00 C ATOM 233 C LYS A 62 0.417 -4.534 -7.366 1.00 0.00 C ATOM 234 O LYS A 62 -0.619 -4.837 -6.783 1.00 0.00 O ATOM 235 CB LYS A 62 2.267 -5.540 -6.111 1.00 0.00 C ATOM 236 CG LYS A 62 2.886 -6.328 -7.286 1.00 0.00 C ATOM 237 CD LYS A 62 3.486 -7.619 -6.761 1.00 0.00 C ATOM 238 CE LYS A 62 4.205 -8.365 -7.909 1.00 0.00 C ATOM 239 NZ LYS A 62 3.233 -8.758 -8.952 1.00 0.00 N ATOM 0 H LYS A 62 0.889 -3.898 -4.607 1.00 0.00 H new ATOM 0 HA LYS A 62 2.412 -3.689 -7.168 1.00 0.00 H new ATOM 0 HB2 LYS A 62 3.031 -5.349 -5.357 1.00 0.00 H new ATOM 0 HB3 LYS A 62 1.493 -6.143 -5.635 1.00 0.00 H new ATOM 0 HG2 LYS A 62 2.124 -6.545 -8.035 1.00 0.00 H new ATOM 0 HG3 LYS A 62 3.654 -5.729 -7.776 1.00 0.00 H new ATOM 0 HD2 LYS A 62 4.190 -7.403 -5.957 1.00 0.00 H new ATOM 0 HD3 LYS A 62 2.704 -8.249 -6.339 1.00 0.00 H new ATOM 0 HE2 LYS A 62 4.975 -7.726 -8.342 1.00 0.00 H new ATOM 0 HE3 LYS A 62 4.708 -9.250 -7.519 1.00 0.00 H new ATOM 0 HZ1 LYS A 62 3.671 -9.452 -9.591 1.00 0.00 H new ATOM 0 HZ2 LYS A 62 2.395 -9.180 -8.504 1.00 0.00 H new ATOM 0 HZ3 LYS A 62 2.949 -7.918 -9.496 1.00 0.00 H new ATOM 253 N ASP A 63 0.593 -4.663 -8.674 1.00 0.00 N ATOM 254 CA ASP A 63 -0.637 -4.832 -9.463 1.00 0.00 C ATOM 255 C ASP A 63 -0.895 -6.350 -9.658 1.00 0.00 C ATOM 256 O ASP A 63 0.021 -7.128 -9.833 1.00 0.00 O ATOM 257 CB ASP A 63 -0.422 -4.230 -10.843 1.00 0.00 C ATOM 258 CG ASP A 63 -1.647 -4.519 -11.716 1.00 0.00 C ATOM 259 OD1 ASP A 63 -2.682 -4.011 -11.327 1.00 0.00 O ATOM 260 OD2 ASP A 63 -1.497 -5.294 -12.661 1.00 0.00 O ATOM 0 H ASP A 63 1.478 -4.657 -9.180 1.00 0.00 H new ATOM 0 HA ASP A 63 -1.471 -4.351 -8.952 1.00 0.00 H new ATOM 0 HB2 ASP A 63 -0.263 -3.155 -10.763 1.00 0.00 H new ATOM 0 HB3 ASP A 63 0.473 -4.651 -11.301 1.00 0.00 H new ATOM 264 N GLY A 64 -2.178 -6.677 -9.756 1.00 0.00 N ATOM 265 CA GLY A 64 -2.435 -8.089 -10.042 1.00 0.00 C ATOM 266 C GLY A 64 -3.886 -8.273 -10.441 1.00 0.00 C ATOM 267 O GLY A 64 -4.308 -8.016 -11.595 1.00 0.00 O ATOM 0 H GLY A 64 -2.984 -6.061 -9.655 1.00 0.00 H new ATOM 0 HA2 GLY A 64 -1.781 -8.433 -10.843 1.00 0.00 H new ATOM 0 HA3 GLY A 64 -2.209 -8.695 -9.164 1.00 0.00 H new ATOM 271 N ILE A 65 -4.672 -8.621 -9.402 1.00 0.00 N ATOM 272 CA ILE A 65 -6.057 -8.735 -9.692 1.00 0.00 C ATOM 273 C ILE A 65 -6.633 -7.349 -9.948 1.00 0.00 C ATOM 274 O ILE A 65 -5.905 -6.363 -10.038 1.00 0.00 O ATOM 275 CB ILE A 65 -6.727 -9.341 -8.425 1.00 0.00 C ATOM 276 CG1 ILE A 65 -6.039 -10.686 -8.097 1.00 0.00 C ATOM 277 CG2 ILE A 65 -8.255 -9.523 -8.668 1.00 0.00 C ATOM 278 CD1 ILE A 65 -6.655 -11.825 -8.955 1.00 0.00 C ATOM 0 H ILE A 65 -4.378 -8.808 -8.443 1.00 0.00 H new ATOM 0 HA ILE A 65 -6.229 -9.356 -10.571 1.00 0.00 H new ATOM 0 HB ILE A 65 -6.609 -8.670 -7.574 1.00 0.00 H new ATOM 0 HG12 ILE A 65 -4.969 -10.613 -8.291 1.00 0.00 H new ATOM 0 HG13 ILE A 65 -6.156 -10.914 -7.038 1.00 0.00 H new ATOM 0 HG21 ILE A 65 -8.717 -9.948 -7.777 1.00 0.00 H new ATOM 0 HG22 ILE A 65 -8.707 -8.555 -8.885 1.00 0.00 H new ATOM 0 HG23 ILE A 65 -8.412 -10.194 -9.513 1.00 0.00 H new ATOM 0 HD11 ILE A 65 -6.163 -12.768 -8.716 1.00 0.00 H new ATOM 0 HD12 ILE A 65 -7.720 -11.907 -8.740 1.00 0.00 H new ATOM 0 HD13 ILE A 65 -6.515 -11.601 -10.012 1.00 0.00 H new ATOM 290 N GLY A 66 -7.951 -7.277 -10.109 1.00 0.00 N ATOM 291 CA GLY A 66 -8.463 -5.904 -10.329 1.00 0.00 C ATOM 292 C GLY A 66 -8.189 -5.028 -9.122 1.00 0.00 C ATOM 293 O GLY A 66 -8.553 -3.862 -9.092 1.00 0.00 O ATOM 0 H GLY A 66 -8.625 -8.043 -10.097 1.00 0.00 H new ATOM 0 HA2 GLY A 66 -7.992 -5.472 -11.212 1.00 0.00 H new ATOM 0 HA3 GLY A 66 -9.535 -5.938 -10.524 1.00 0.00 H new ATOM 297 N ASP A 67 -7.648 -5.697 -8.090 1.00 0.00 N ATOM 298 CA ASP A 67 -7.222 -4.889 -6.978 1.00 0.00 C ATOM 299 C ASP A 67 -5.732 -5.197 -6.750 1.00 0.00 C ATOM 300 O ASP A 67 -5.241 -6.309 -6.907 1.00 0.00 O ATOM 301 CB ASP A 67 -7.985 -5.311 -5.700 1.00 0.00 C ATOM 302 CG ASP A 67 -7.999 -6.836 -5.565 1.00 0.00 C ATOM 303 OD1 ASP A 67 -7.044 -7.349 -4.981 1.00 0.00 O ATOM 304 OD2 ASP A 67 -9.049 -7.376 -5.912 1.00 0.00 O ATOM 0 H ASP A 67 -7.510 -6.705 -8.015 1.00 0.00 H new ATOM 0 HA ASP A 67 -7.405 -3.834 -7.183 1.00 0.00 H new ATOM 0 HB2 ASP A 67 -7.513 -4.866 -4.824 1.00 0.00 H new ATOM 0 HB3 ASP A 67 -9.007 -4.934 -5.738 1.00 0.00 H new ATOM 309 N TYR A 68 -5.052 -4.148 -6.314 1.00 0.00 N ATOM 310 CA TYR A 68 -3.614 -4.382 -6.078 1.00 0.00 C ATOM 311 C TYR A 68 -3.461 -4.959 -4.689 1.00 0.00 C ATOM 312 O TYR A 68 -4.445 -5.373 -4.080 1.00 0.00 O ATOM 313 CB TYR A 68 -2.912 -2.988 -6.141 1.00 0.00 C ATOM 314 CG TYR A 68 -3.589 -2.017 -5.222 1.00 0.00 C ATOM 315 CD1 TYR A 68 -4.784 -1.363 -5.617 1.00 0.00 C ATOM 316 CD2 TYR A 68 -3.212 -1.926 -3.891 1.00 0.00 C ATOM 317 CE1 TYR A 68 -5.572 -0.718 -4.669 1.00 0.00 C ATOM 318 CE2 TYR A 68 -4.037 -1.320 -2.945 1.00 0.00 C ATOM 319 CZ TYR A 68 -5.196 -0.679 -3.333 1.00 0.00 C ATOM 320 OH TYR A 68 -5.970 -0.009 -2.404 1.00 0.00 O ATOM 0 H TYR A 68 -5.413 -3.212 -6.128 1.00 0.00 H new ATOM 0 HA TYR A 68 -3.182 -5.064 -6.810 1.00 0.00 H new ATOM 0 HB2 TYR A 68 -1.863 -3.090 -5.863 1.00 0.00 H new ATOM 0 HB3 TYR A 68 -2.936 -2.608 -7.162 1.00 0.00 H new ATOM 0 HD1 TYR A 68 -5.083 -1.366 -6.655 1.00 0.00 H new ATOM 0 HD2 TYR A 68 -2.261 -2.333 -3.581 1.00 0.00 H new ATOM 0 HE1 TYR A 68 -6.490 -0.240 -4.977 1.00 0.00 H new ATOM 0 HE2 TYR A 68 -3.767 -1.352 -1.900 1.00 0.00 H new ATOM 0 HH TYR A 68 -5.558 -0.086 -1.518 1.00 0.00 H new ATOM 330 N THR A 69 -2.233 -4.935 -4.186 1.00 0.00 N ATOM 331 CA THR A 69 -2.094 -5.328 -2.749 1.00 0.00 C ATOM 332 C THR A 69 -1.173 -4.356 -2.051 1.00 0.00 C ATOM 333 O THR A 69 -0.077 -4.062 -2.539 1.00 0.00 O ATOM 334 CB THR A 69 -1.468 -6.734 -2.673 1.00 0.00 C ATOM 335 OG1 THR A 69 -0.599 -6.795 -3.790 1.00 0.00 O ATOM 336 CG2 THR A 69 -2.583 -7.786 -2.757 1.00 0.00 C ATOM 0 H THR A 69 -1.378 -4.677 -4.679 1.00 0.00 H new ATOM 0 HA THR A 69 -3.074 -5.322 -2.272 1.00 0.00 H new ATOM 0 HB THR A 69 -0.929 -6.925 -1.745 1.00 0.00 H new ATOM 0 HG1 THR A 69 -0.051 -5.983 -3.823 1.00 0.00 H new ATOM 0 HG21 THR A 69 -2.147 -8.784 -2.704 1.00 0.00 H new ATOM 0 HG22 THR A 69 -3.276 -7.648 -1.927 1.00 0.00 H new ATOM 0 HG23 THR A 69 -3.119 -7.674 -3.700 1.00 0.00 H new ATOM 344 N CYS A 70 -1.576 -3.921 -0.847 1.00 0.00 N ATOM 345 CA CYS A 70 -0.730 -2.902 -0.228 1.00 0.00 C ATOM 346 C CYS A 70 0.376 -3.614 0.540 1.00 0.00 C ATOM 347 O CYS A 70 0.126 -4.643 1.173 1.00 0.00 O ATOM 348 CB CYS A 70 -1.526 -2.065 0.736 1.00 0.00 C ATOM 349 SG CYS A 70 -2.629 -0.871 -0.020 1.00 0.00 S ATOM 0 H CYS A 70 -2.400 -4.224 -0.327 1.00 0.00 H new ATOM 0 HA CYS A 70 -0.321 -2.251 -1.001 1.00 0.00 H new ATOM 0 HB2 CYS A 70 -2.114 -2.729 1.369 1.00 0.00 H new ATOM 0 HB3 CYS A 70 -0.833 -1.534 1.389 1.00 0.00 H new ATOM 0 HG CYS A 70 -1.996 -0.228 -0.956 1.00 0.00 H new ATOM 354 N THR A 71 1.599 -3.058 0.466 1.00 0.00 N ATOM 355 CA THR A 71 2.625 -3.656 1.314 1.00 0.00 C ATOM 356 C THR A 71 3.219 -2.592 2.251 1.00 0.00 C ATOM 357 O THR A 71 3.925 -1.716 1.807 1.00 0.00 O ATOM 358 CB THR A 71 3.746 -4.151 0.388 1.00 0.00 C ATOM 359 OG1 THR A 71 3.050 -4.941 -0.580 1.00 0.00 O ATOM 360 CG2 THR A 71 4.734 -5.005 1.192 1.00 0.00 C ATOM 0 H THR A 71 1.879 -2.269 -0.117 1.00 0.00 H new ATOM 0 HA THR A 71 2.197 -4.463 1.909 1.00 0.00 H new ATOM 0 HB THR A 71 4.328 -3.351 -0.070 1.00 0.00 H new ATOM 0 HG1 THR A 71 3.690 -5.305 -1.226 1.00 0.00 H new ATOM 0 HG21 THR A 71 5.530 -5.356 0.535 1.00 0.00 H new ATOM 0 HG22 THR A 71 5.164 -4.405 1.994 1.00 0.00 H new ATOM 0 HG23 THR A 71 4.211 -5.861 1.619 1.00 0.00 H new ATOM 368 N CYS A 72 2.945 -2.698 3.535 1.00 0.00 N ATOM 369 CA CYS A 72 3.455 -1.601 4.387 1.00 0.00 C ATOM 370 C CYS A 72 4.904 -1.867 4.737 1.00 0.00 C ATOM 371 O CYS A 72 5.286 -2.989 5.047 1.00 0.00 O ATOM 372 CB CYS A 72 2.668 -1.550 5.661 1.00 0.00 C ATOM 373 SG CYS A 72 0.880 -1.737 5.498 1.00 0.00 S ATOM 0 H CYS A 72 2.426 -3.446 3.995 1.00 0.00 H new ATOM 0 HA CYS A 72 3.362 -0.659 3.847 1.00 0.00 H new ATOM 0 HB2 CYS A 72 3.036 -2.334 6.323 1.00 0.00 H new ATOM 0 HB3 CYS A 72 2.870 -0.598 6.151 1.00 0.00 H new ATOM 0 HG CYS A 72 0.472 -1.102 4.440 1.00 0.00 H new ATOM 378 N ALA A 73 5.706 -0.812 4.740 1.00 0.00 N ATOM 379 CA ALA A 73 7.091 -1.086 5.054 1.00 0.00 C ATOM 380 C ALA A 73 7.226 -1.497 6.501 1.00 0.00 C ATOM 381 O ALA A 73 6.279 -1.389 7.277 1.00 0.00 O ATOM 382 CB ALA A 73 7.952 0.173 4.893 1.00 0.00 C ATOM 0 H ALA A 73 5.451 0.157 4.547 1.00 0.00 H new ATOM 0 HA ALA A 73 7.418 -1.874 4.375 1.00 0.00 H new ATOM 0 HB1 ALA A 73 8.988 -0.062 5.135 1.00 0.00 H new ATOM 0 HB2 ALA A 73 7.891 0.526 3.864 1.00 0.00 H new ATOM 0 HB3 ALA A 73 7.589 0.950 5.565 1.00 0.00 H new ATOM 388 N GLU A 74 8.385 -2.090 6.838 1.00 0.00 N ATOM 389 CA GLU A 74 8.508 -2.466 8.247 1.00 0.00 C ATOM 390 C GLU A 74 8.158 -1.261 9.132 1.00 0.00 C ATOM 391 O GLU A 74 8.869 -0.276 9.115 1.00 0.00 O ATOM 392 CB GLU A 74 9.963 -2.877 8.562 1.00 0.00 C ATOM 393 CG GLU A 74 10.147 -3.228 10.019 1.00 0.00 C ATOM 394 CD GLU A 74 11.610 -3.612 10.311 1.00 0.00 C ATOM 395 OE1 GLU A 74 11.911 -4.785 10.060 1.00 0.00 O ATOM 396 OE2 GLU A 74 12.307 -2.754 10.814 1.00 0.00 O ATOM 0 H GLU A 74 9.172 -2.301 6.224 1.00 0.00 H new ATOM 0 HA GLU A 74 7.832 -3.298 8.443 1.00 0.00 H new ATOM 0 HB2 GLU A 74 10.240 -3.732 7.945 1.00 0.00 H new ATOM 0 HB3 GLU A 74 10.636 -2.061 8.297 1.00 0.00 H new ATOM 0 HG2 GLU A 74 9.858 -2.381 10.641 1.00 0.00 H new ATOM 0 HG3 GLU A 74 9.490 -4.056 10.284 1.00 0.00 H new ATOM 403 N GLY A 75 7.001 -1.345 9.819 1.00 0.00 N ATOM 404 CA GLY A 75 6.718 -0.212 10.687 1.00 0.00 C ATOM 405 C GLY A 75 5.449 0.564 10.247 1.00 0.00 C ATOM 406 O GLY A 75 5.148 1.648 10.762 1.00 0.00 O ATOM 0 H GLY A 75 6.319 -2.103 9.794 1.00 0.00 H new ATOM 0 HA2 GLY A 75 6.589 -0.564 11.710 1.00 0.00 H new ATOM 0 HA3 GLY A 75 7.573 0.464 10.688 1.00 0.00 H new ATOM 410 N PHE A 76 4.660 -0.080 9.381 1.00 0.00 N ATOM 411 CA PHE A 76 3.377 0.615 9.052 1.00 0.00 C ATOM 412 C PHE A 76 2.305 -0.416 8.826 1.00 0.00 C ATOM 413 O PHE A 76 2.571 -1.566 8.584 1.00 0.00 O ATOM 414 CB PHE A 76 3.512 1.419 7.772 1.00 0.00 C ATOM 415 CG PHE A 76 4.566 2.477 7.899 1.00 0.00 C ATOM 416 CD1 PHE A 76 4.268 3.687 8.499 1.00 0.00 C ATOM 417 CD2 PHE A 76 5.909 2.187 7.598 1.00 0.00 C ATOM 418 CE1 PHE A 76 5.273 4.662 8.734 1.00 0.00 C ATOM 419 CE2 PHE A 76 6.911 3.148 7.838 1.00 0.00 C ATOM 420 CZ PHE A 76 6.599 4.385 8.390 1.00 0.00 C ATOM 0 H PHE A 76 4.839 -0.978 8.931 1.00 0.00 H new ATOM 0 HA PHE A 76 3.127 1.278 9.880 1.00 0.00 H new ATOM 0 HB2 PHE A 76 3.761 0.752 6.946 1.00 0.00 H new ATOM 0 HB3 PHE A 76 2.556 1.883 7.530 1.00 0.00 H new ATOM 0 HD1 PHE A 76 3.250 3.894 8.795 1.00 0.00 H new ATOM 0 HD2 PHE A 76 6.173 1.226 7.182 1.00 0.00 H new ATOM 0 HE1 PHE A 76 5.014 5.613 9.176 1.00 0.00 H new ATOM 0 HE2 PHE A 76 7.937 2.920 7.589 1.00 0.00 H new ATOM 0 HZ PHE A 76 7.371 5.123 8.551 1.00 0.00 H new ATOM 430 N GLU A 77 1.040 0.027 9.074 1.00 0.00 N ATOM 431 CA GLU A 77 -0.007 -0.948 8.805 1.00 0.00 C ATOM 432 C GLU A 77 -1.319 -0.178 8.567 1.00 0.00 C ATOM 433 O GLU A 77 -1.299 0.886 7.926 1.00 0.00 O ATOM 434 CB GLU A 77 -0.154 -1.900 10.036 1.00 0.00 C ATOM 435 CG GLU A 77 0.301 -1.221 11.397 1.00 0.00 C ATOM 436 CD GLU A 77 0.456 -2.317 12.471 1.00 0.00 C ATOM 437 OE1 GLU A 77 1.241 -3.219 12.167 1.00 0.00 O ATOM 438 OE2 GLU A 77 -0.217 -2.182 13.484 1.00 0.00 O ATOM 0 H GLU A 77 0.758 0.945 9.419 1.00 0.00 H new ATOM 0 HA GLU A 77 0.236 -1.549 7.929 1.00 0.00 H new ATOM 0 HB2 GLU A 77 -1.194 -2.216 10.123 1.00 0.00 H new ATOM 0 HB3 GLU A 77 0.439 -2.799 9.867 1.00 0.00 H new ATOM 0 HG2 GLU A 77 1.244 -0.692 11.258 1.00 0.00 H new ATOM 0 HG3 GLU A 77 -0.435 -0.482 11.715 1.00 0.00 H new ATOM 445 N GLY A 78 -2.435 -0.760 8.991 1.00 0.00 N ATOM 446 CA GLY A 78 -3.663 0.036 8.810 1.00 0.00 C ATOM 447 C GLY A 78 -4.165 -0.191 7.408 1.00 0.00 C ATOM 448 O GLY A 78 -3.579 -0.942 6.622 1.00 0.00 O ATOM 0 H GLY A 78 -2.528 -1.681 9.420 1.00 0.00 H new ATOM 0 HA2 GLY A 78 -4.419 -0.260 9.538 1.00 0.00 H new ATOM 0 HA3 GLY A 78 -3.459 1.094 8.975 1.00 0.00 H new ATOM 452 N LYS A 79 -5.286 0.390 7.142 1.00 0.00 N ATOM 453 CA LYS A 79 -5.848 0.105 5.789 1.00 0.00 C ATOM 454 C LYS A 79 -4.853 0.493 4.683 1.00 0.00 C ATOM 455 O LYS A 79 -4.794 -0.142 3.633 1.00 0.00 O ATOM 456 CB LYS A 79 -7.128 0.896 5.607 1.00 0.00 C ATOM 457 CG LYS A 79 -7.878 0.508 4.328 1.00 0.00 C ATOM 458 CD LYS A 79 -9.184 1.228 4.292 1.00 0.00 C ATOM 459 CE LYS A 79 -9.899 0.938 2.980 1.00 0.00 C ATOM 460 NZ LYS A 79 -11.101 1.803 2.883 1.00 0.00 N ATOM 0 H LYS A 79 -5.818 1.013 7.750 1.00 0.00 H new ATOM 0 HA LYS A 79 -6.046 -0.964 5.715 1.00 0.00 H new ATOM 0 HB2 LYS A 79 -7.777 0.735 6.468 1.00 0.00 H new ATOM 0 HB3 LYS A 79 -6.893 1.960 5.579 1.00 0.00 H new ATOM 0 HG2 LYS A 79 -7.283 0.763 3.451 1.00 0.00 H new ATOM 0 HG3 LYS A 79 -8.041 -0.569 4.300 1.00 0.00 H new ATOM 0 HD2 LYS A 79 -9.805 0.915 5.132 1.00 0.00 H new ATOM 0 HD3 LYS A 79 -9.021 2.301 4.398 1.00 0.00 H new ATOM 0 HE2 LYS A 79 -9.232 1.125 2.138 1.00 0.00 H new ATOM 0 HE3 LYS A 79 -10.186 -0.112 2.932 1.00 0.00 H new ATOM 0 HZ1 LYS A 79 -11.596 1.611 1.989 1.00 0.00 H new ATOM 0 HZ2 LYS A 79 -11.738 1.603 3.681 1.00 0.00 H new ATOM 0 HZ3 LYS A 79 -10.813 2.802 2.912 1.00 0.00 H new ATOM 474 N ASN A 80 -4.155 1.556 4.910 1.00 0.00 N ATOM 475 CA ASN A 80 -3.310 2.043 3.798 1.00 0.00 C ATOM 476 C ASN A 80 -1.842 1.773 4.089 1.00 0.00 C ATOM 477 O ASN A 80 -0.973 2.415 3.505 1.00 0.00 O ATOM 478 CB ASN A 80 -3.457 3.513 3.756 1.00 0.00 C ATOM 479 CG ASN A 80 -4.664 3.923 2.978 1.00 0.00 C ATOM 480 OD1 ASN A 80 -4.645 5.156 2.732 1.00 0.00 O flip ATOM 481 ND2 ASN A 80 -5.353 3.128 2.350 1.00 0.00 N flip ATOM 0 H ASN A 80 -4.128 2.092 5.777 1.00 0.00 H new ATOM 0 HA ASN A 80 -3.608 1.550 2.873 1.00 0.00 H new ATOM 0 HB2 ASN A 80 -3.529 3.901 4.772 1.00 0.00 H new ATOM 0 HB3 ASN A 80 -2.567 3.956 3.308 1.00 0.00 H new ATOM 0 HD21 ASN A 80 -5.333 2.136 2.589 1.00 0.00 H new ATOM 0 HD22 ASN A 80 -5.946 3.458 1.589 1.00 0.00 H new ATOM 488 N CYS A 81 -1.552 0.828 4.962 1.00 0.00 N ATOM 489 CA CYS A 81 -0.192 0.903 5.533 1.00 0.00 C ATOM 490 C CYS A 81 -0.087 2.244 6.294 1.00 0.00 C ATOM 491 O CYS A 81 0.962 2.829 6.438 1.00 0.00 O ATOM 492 CB CYS A 81 0.879 0.872 4.432 1.00 0.00 C ATOM 493 SG CYS A 81 0.812 -0.572 3.330 1.00 0.00 S ATOM 0 H CYS A 81 -2.156 0.068 5.276 1.00 0.00 H new ATOM 0 HA CYS A 81 -0.025 0.048 6.188 1.00 0.00 H new ATOM 0 HB2 CYS A 81 0.783 1.775 3.829 1.00 0.00 H new ATOM 0 HB3 CYS A 81 1.862 0.905 4.902 1.00 0.00 H new ATOM 0 HG CYS A 81 0.888 -1.661 4.036 1.00 0.00 H new ATOM 498 N GLU A 82 -1.255 2.715 6.695 1.00 0.00 N ATOM 499 CA GLU A 82 -1.225 3.969 7.390 1.00 0.00 C ATOM 500 C GLU A 82 -0.357 3.912 8.647 1.00 0.00 C ATOM 501 O GLU A 82 0.514 4.770 8.808 1.00 0.00 O ATOM 502 CB GLU A 82 -2.650 4.263 7.865 1.00 0.00 C ATOM 503 CG GLU A 82 -2.704 5.428 8.861 1.00 0.00 C ATOM 504 CD GLU A 82 -2.371 6.768 8.213 1.00 0.00 C ATOM 505 OE1 GLU A 82 -1.202 7.027 8.114 1.00 0.00 O ATOM 506 OE2 GLU A 82 -3.310 7.340 7.661 1.00 0.00 O ATOM 0 H GLU A 82 -2.168 2.280 6.561 1.00 0.00 H new ATOM 0 HA GLU A 82 -0.823 4.722 6.712 1.00 0.00 H new ATOM 0 HB2 GLU A 82 -3.277 4.495 7.004 1.00 0.00 H new ATOM 0 HB3 GLU A 82 -3.067 3.370 8.331 1.00 0.00 H new ATOM 0 HG2 GLU A 82 -3.700 5.479 9.302 1.00 0.00 H new ATOM 0 HG3 GLU A 82 -2.004 5.238 9.675 1.00 0.00 H new ATOM 513 N PHE A 83 -0.607 2.956 9.548 1.00 0.00 N ATOM 514 CA PHE A 83 -0.291 3.368 10.842 1.00 0.00 C ATOM 515 C PHE A 83 1.109 2.946 11.246 1.00 0.00 C ATOM 516 O PHE A 83 1.497 1.772 11.162 1.00 0.00 O ATOM 517 CB PHE A 83 -1.253 2.806 11.791 1.00 0.00 C ATOM 518 CG PHE A 83 -2.094 1.874 11.092 1.00 0.00 C ATOM 519 CD1 PHE A 83 -1.398 0.970 10.739 1.00 0.00 C ATOM 520 CD2 PHE A 83 -3.416 1.653 11.410 1.00 0.00 C ATOM 521 CE1 PHE A 83 -1.685 -0.344 11.228 1.00 0.00 C ATOM 522 CE2 PHE A 83 -3.850 0.379 11.821 1.00 0.00 C ATOM 523 CZ PHE A 83 -2.948 -0.640 11.747 1.00 0.00 C ATOM 0 H PHE A 83 -0.980 2.018 9.403 1.00 0.00 H new ATOM 0 HA PHE A 83 -0.335 4.457 10.857 1.00 0.00 H new ATOM 0 HB2 PHE A 83 -0.732 2.307 12.608 1.00 0.00 H new ATOM 0 HB3 PHE A 83 -1.854 3.599 12.235 1.00 0.00 H new ATOM 0 HD1 PHE A 83 -0.571 1.140 10.066 1.00 0.00 H new ATOM 0 HD2 PHE A 83 -4.126 2.465 11.343 1.00 0.00 H new ATOM 0 HE1 PHE A 83 -0.923 -1.109 11.196 1.00 0.00 H new ATOM 0 HE2 PHE A 83 -4.855 0.216 12.180 1.00 0.00 H new ATOM 0 HZ PHE A 83 -3.200 -1.637 12.077 1.00 0.00 H new ATOM 533 N SER A 84 1.842 3.928 11.745 1.00 0.00 N ATOM 534 CA SER A 84 3.228 3.560 12.128 1.00 0.00 C ATOM 535 C SER A 84 3.205 2.740 13.428 1.00 0.00 C ATOM 536 O SER A 84 2.975 3.271 14.509 1.00 0.00 O ATOM 537 CB SER A 84 4.000 4.822 12.381 1.00 0.00 C ATOM 538 OG SER A 84 3.273 5.682 13.276 1.00 0.00 O ATOM 0 H SER A 84 1.557 4.896 11.891 1.00 0.00 H new ATOM 0 HA SER A 84 3.686 2.975 11.331 1.00 0.00 H new ATOM 0 HB2 SER A 84 4.974 4.581 12.808 1.00 0.00 H new ATOM 0 HB3 SER A 84 4.184 5.339 11.439 1.00 0.00 H new ATOM 0 HG SER A 84 2.939 5.158 14.034 1.00 0.00 H new ATOM 544 N THR A 85 3.362 1.448 13.297 1.00 0.00 N ATOM 545 CA THR A 85 3.437 0.700 14.566 1.00 0.00 C ATOM 546 C THR A 85 4.353 1.413 15.567 1.00 0.00 C ATOM 547 O THR A 85 4.029 1.484 16.741 1.00 0.00 O ATOM 548 CB THR A 85 4.083 -0.691 14.298 1.00 0.00 C ATOM 549 OG1 THR A 85 5.354 -0.403 13.741 1.00 0.00 O ATOM 550 CG2 THR A 85 3.237 -1.435 13.315 1.00 0.00 C ATOM 0 H THR A 85 3.436 0.917 12.429 1.00 0.00 H new ATOM 0 HA THR A 85 2.426 0.617 14.965 1.00 0.00 H new ATOM 0 HB THR A 85 4.169 -1.303 15.196 1.00 0.00 H new ATOM 0 HG1 THR A 85 5.885 -1.226 13.695 1.00 0.00 H new ATOM 0 HG21 THR A 85 3.680 -2.412 13.119 1.00 0.00 H new ATOM 0 HG22 THR A 85 2.235 -1.566 13.723 1.00 0.00 H new ATOM 0 HG23 THR A 85 3.178 -0.870 12.385 1.00 0.00 H new ATOM 558 N ARG A 86 5.500 1.899 15.088 1.00 0.00 N ATOM 559 CA ARG A 86 6.396 2.497 16.033 1.00 0.00 C ATOM 560 C ARG A 86 5.824 3.824 16.529 1.00 0.00 C ATOM 561 O ARG A 86 5.372 4.570 15.666 1.00 0.00 O ATOM 562 CB ARG A 86 7.751 2.789 15.356 1.00 0.00 C ATOM 563 CG ARG A 86 8.799 3.241 16.394 1.00 0.00 C ATOM 564 CD ARG A 86 10.113 3.510 15.667 1.00 0.00 C ATOM 565 NE ARG A 86 11.198 3.450 16.633 1.00 0.00 N ATOM 566 CZ ARG A 86 12.515 3.282 16.263 1.00 0.00 C ATOM 567 NH1 ARG A 86 12.810 3.139 15.002 1.00 0.00 N ATOM 568 NH2 ARG A 86 13.437 3.232 17.221 1.00 0.00 N ATOM 569 OXT ARG A 86 5.932 4.050 17.692 1.00 0.00 O ATOM 0 H ARG A 86 5.803 1.887 14.114 1.00 0.00 H new ATOM 0 HA ARG A 86 6.527 1.807 16.867 1.00 0.00 H new ATOM 0 HB2 ARG A 86 8.105 1.896 14.841 1.00 0.00 H new ATOM 0 HB3 ARG A 86 7.625 3.564 14.600 1.00 0.00 H new ATOM 0 HG2 ARG A 86 8.460 4.140 16.909 1.00 0.00 H new ATOM 0 HG3 ARG A 86 8.937 2.471 17.154 1.00 0.00 H new ATOM 0 HD2 ARG A 86 10.267 2.773 14.879 1.00 0.00 H new ATOM 0 HD3 ARG A 86 10.087 4.489 15.188 1.00 0.00 H new ATOM 0 HE ARG A 86 10.975 3.536 17.625 1.00 0.00 H new ATOM 0 HH11 ARG A 86 12.070 3.152 14.300 1.00 0.00 H new ATOM 0 HH12 ARG A 86 13.781 3.014 14.716 1.00 0.00 H new ATOM 0 HH21 ARG A 86 13.161 3.317 18.199 1.00 0.00 H new ATOM 0 HH22 ARG A 86 14.420 3.108 16.977 1.00 0.00 H new TER 583 ARG A 86 HETATM 584 O OH A 87 0.760 -4.876 -11.321 1.00 0.00 O