USER MOD reduce.3.24.130724 H: found=0, std=0, add=273, rem=0, adj=12 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 -42:sc= -12.9! USER MOD Set 1.2: A 81 CYS SG : rot -58:sc= -12.2! USER MOD Set 2.1: A 55 CYS SG : rot -55:sc= -10.8! USER MOD Set 2.2: A 70 CYS SG : rot -57:sc= -11.7! USER MOD Set 3.1: A 50 CYS SG : rot 16:sc= -9.29! USER MOD Set 3.2: A 61 CYS SG : rot 46:sc= -11.6! USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 GLN : amide:sc= -0.142 X(o=-0.14,f=-0.5) USER MOD Single : A 53 HIS : no HE2:sc= -0.013 K(o=-0.013,f=-0.56) USER MOD Single : A 57 ASN : amide:sc= -1.42 K(o=-1.4,f=-0.27) USER MOD Single : A 58 GLN : amide:sc= -0.0303 X(o=-0.03,f=-0.021) USER MOD Single : A 60 HIS : no HD1:sc= -0.681 X(o=-0.68,f=-0.69) 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 42:sc= 0.107 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= -3.16! K(o=-3.2!,f=-1.2) USER MOD Single : A 84 SER OG : rot -47:sc= 0.683 USER MOD Single : A 85 THR OG1 : rot -4:sc= -1.2! USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 45 -9.661 -0.780 -19.895 1.00 0.00 N ATOM 2 CA LYS A 45 -8.746 0.115 -20.573 1.00 0.00 C ATOM 3 C LYS A 45 -7.519 0.369 -19.657 1.00 0.00 C ATOM 4 O LYS A 45 -6.478 0.837 -20.118 1.00 0.00 O ATOM 5 CB LYS A 45 -9.428 1.412 -20.852 1.00 0.00 C ATOM 6 CG LYS A 45 -9.800 2.177 -19.538 1.00 0.00 C ATOM 7 CD LYS A 45 -10.556 3.483 -19.880 1.00 0.00 C ATOM 8 CE LYS A 45 -10.984 4.147 -18.550 1.00 0.00 C ATOM 9 NZ LYS A 45 -11.678 5.492 -18.917 1.00 0.00 N ATOM 0 HA LYS A 45 -8.424 -0.333 -21.513 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -8.779 2.038 -21.464 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -10.332 1.228 -21.432 1.00 0.00 H new ATOM 0 HG2 LYS A 45 -10.420 1.544 -18.903 1.00 0.00 H new ATOM 0 HG3 LYS A 45 -8.896 2.408 -18.974 1.00 0.00 H new ATOM 0 HD2 LYS A 45 -9.917 4.155 -20.453 1.00 0.00 H new ATOM 0 HD3 LYS A 45 -11.428 3.268 -20.497 1.00 0.00 H new ATOM 0 HE2 LYS A 45 -11.665 3.500 -17.997 1.00 0.00 H new ATOM 0 HE3 LYS A 45 -10.119 4.321 -17.910 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 -11.983 5.974 -18.047 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 -11.009 6.099 -19.432 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 -12.506 5.303 -19.517 1.00 0.00 H new ATOM 24 N ASP A 46 -7.702 0.115 -18.401 1.00 0.00 N ATOM 25 CA ASP A 46 -6.506 0.392 -17.568 1.00 0.00 C ATOM 26 C ASP A 46 -6.230 -0.799 -16.661 1.00 0.00 C ATOM 27 O ASP A 46 -7.089 -1.664 -16.434 1.00 0.00 O ATOM 28 CB ASP A 46 -6.808 1.635 -16.697 1.00 0.00 C ATOM 29 CG ASP A 46 -7.999 1.387 -15.791 1.00 0.00 C ATOM 30 OD1 ASP A 46 -9.094 1.575 -16.299 1.00 0.00 O ATOM 31 OD2 ASP A 46 -7.737 0.902 -14.721 1.00 0.00 O ATOM 0 H ASP A 46 -8.542 -0.239 -17.943 1.00 0.00 H new ATOM 0 HA ASP A 46 -5.636 0.568 -18.201 1.00 0.00 H new ATOM 0 HB2 ASP A 46 -5.934 1.883 -16.095 1.00 0.00 H new ATOM 0 HB3 ASP A 46 -7.007 2.493 -17.339 1.00 0.00 H new ATOM 36 N GLY A 47 -5.034 -0.820 -16.053 1.00 0.00 N ATOM 37 CA GLY A 47 -4.846 -2.013 -15.165 1.00 0.00 C ATOM 38 C GLY A 47 -3.525 -1.963 -14.486 1.00 0.00 C ATOM 39 O GLY A 47 -2.756 -2.896 -14.462 1.00 0.00 O ATOM 0 H GLY A 47 -4.274 -0.143 -16.126 1.00 0.00 H new ATOM 0 HA2 GLY A 47 -5.641 -2.047 -14.421 1.00 0.00 H new ATOM 0 HA3 GLY A 47 -4.922 -2.927 -15.755 1.00 0.00 H new ATOM 43 N ASP A 48 -3.306 -0.809 -13.851 1.00 0.00 N ATOM 44 CA ASP A 48 -2.040 -0.745 -13.137 1.00 0.00 C ATOM 45 C ASP A 48 -2.359 -0.722 -11.617 1.00 0.00 C ATOM 46 O ASP A 48 -1.565 -1.226 -10.787 1.00 0.00 O ATOM 47 CB ASP A 48 -1.317 0.537 -13.477 1.00 0.00 C ATOM 48 CG ASP A 48 -2.280 1.754 -13.396 1.00 0.00 C ATOM 49 OD1 ASP A 48 -2.397 2.253 -12.276 1.00 0.00 O ATOM 50 OD2 ASP A 48 -2.840 2.094 -14.410 1.00 0.00 O ATOM 0 H ASP A 48 -3.915 0.008 -13.815 1.00 0.00 H new ATOM 0 HA ASP A 48 -1.419 -1.598 -13.410 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -0.483 0.682 -12.791 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -0.896 0.467 -14.480 1.00 0.00 H new ATOM 55 N GLN A 49 -3.601 -0.249 -11.265 1.00 0.00 N ATOM 56 CA GLN A 49 -3.964 -0.208 -9.855 1.00 0.00 C ATOM 57 C GLN A 49 -2.815 0.321 -8.988 1.00 0.00 C ATOM 58 O GLN A 49 -2.858 0.318 -7.755 1.00 0.00 O ATOM 59 CB GLN A 49 -4.242 -1.630 -9.463 1.00 0.00 C ATOM 60 CG GLN A 49 -5.515 -2.160 -10.086 1.00 0.00 C ATOM 61 CD GLN A 49 -6.743 -1.348 -9.598 1.00 0.00 C ATOM 62 OE1 GLN A 49 -7.128 -1.347 -8.409 1.00 0.00 O ATOM 63 NE2 GLN A 49 -7.458 -0.770 -10.554 1.00 0.00 N ATOM 0 H GLN A 49 -4.312 0.085 -11.915 1.00 0.00 H new ATOM 0 HA GLN A 49 -4.817 0.454 -9.706 1.00 0.00 H new ATOM 0 HB2 GLN A 49 -3.404 -2.258 -9.765 1.00 0.00 H new ATOM 0 HB3 GLN A 49 -4.316 -1.697 -8.378 1.00 0.00 H new ATOM 0 HG2 GLN A 49 -5.445 -2.105 -11.172 1.00 0.00 H new ATOM 0 HG3 GLN A 49 -5.642 -3.211 -9.828 1.00 0.00 H new ATOM 0 HE21 GLN A 49 -7.125 -0.782 -11.518 1.00 0.00 H new ATOM 0 HE22 GLN A 49 -8.341 -0.313 -10.325 1.00 0.00 H new ATOM 72 N CYS A 50 -1.767 0.731 -9.681 1.00 0.00 N ATOM 73 CA CYS A 50 -0.631 1.212 -8.872 1.00 0.00 C ATOM 74 C CYS A 50 -0.456 2.706 -9.081 1.00 0.00 C ATOM 75 O CYS A 50 0.560 3.191 -9.588 1.00 0.00 O ATOM 76 CB CYS A 50 0.654 0.489 -9.329 1.00 0.00 C ATOM 77 SG CYS A 50 2.150 0.966 -8.455 1.00 0.00 S ATOM 0 H CYS A 50 -1.665 0.749 -10.696 1.00 0.00 H new ATOM 0 HA CYS A 50 -0.822 1.009 -7.818 1.00 0.00 H new ATOM 0 HB2 CYS A 50 0.510 -0.585 -9.211 1.00 0.00 H new ATOM 0 HB3 CYS A 50 0.798 0.676 -10.393 1.00 0.00 H new ATOM 0 HG CYS A 50 1.832 1.597 -7.363 1.00 0.00 H new ATOM 82 N GLU A 51 -1.541 3.414 -8.838 1.00 0.00 N ATOM 83 CA GLU A 51 -1.389 4.902 -8.967 1.00 0.00 C ATOM 84 C GLU A 51 -0.032 5.383 -8.374 1.00 0.00 C ATOM 85 O GLU A 51 0.649 4.648 -7.636 1.00 0.00 O ATOM 86 CB GLU A 51 -2.535 5.574 -8.171 1.00 0.00 C ATOM 87 CG GLU A 51 -2.885 6.952 -8.720 1.00 0.00 C ATOM 88 CD GLU A 51 -3.982 7.597 -7.871 1.00 0.00 C ATOM 89 OE1 GLU A 51 -3.628 8.119 -6.846 1.00 0.00 O ATOM 90 OE2 GLU A 51 -5.100 7.571 -8.361 1.00 0.00 O ATOM 0 H GLU A 51 -2.460 3.059 -8.575 1.00 0.00 H new ATOM 0 HA GLU A 51 -1.422 5.169 -10.023 1.00 0.00 H new ATOM 0 HB2 GLU A 51 -3.419 4.937 -8.202 1.00 0.00 H new ATOM 0 HB3 GLU A 51 -2.244 5.665 -7.125 1.00 0.00 H new ATOM 0 HG2 GLU A 51 -1.998 7.586 -8.724 1.00 0.00 H new ATOM 0 HG3 GLU A 51 -3.219 6.865 -9.754 1.00 0.00 H new ATOM 97 N GLY A 52 0.352 6.595 -8.720 1.00 0.00 N ATOM 98 CA GLY A 52 1.620 7.040 -8.094 1.00 0.00 C ATOM 99 C GLY A 52 1.558 6.982 -6.537 1.00 0.00 C ATOM 100 O GLY A 52 2.606 6.952 -5.860 1.00 0.00 O ATOM 0 H GLY A 52 -0.118 7.240 -9.355 1.00 0.00 H new ATOM 0 HA2 GLY A 52 2.438 6.412 -8.447 1.00 0.00 H new ATOM 0 HA3 GLY A 52 1.841 8.060 -8.410 1.00 0.00 H new ATOM 104 N HIS A 53 0.318 6.837 -6.034 1.00 0.00 N ATOM 105 CA HIS A 53 0.244 6.756 -4.587 1.00 0.00 C ATOM 106 C HIS A 53 -1.197 6.450 -4.154 1.00 0.00 C ATOM 107 O HIS A 53 -2.000 7.378 -3.989 1.00 0.00 O ATOM 108 CB HIS A 53 0.666 8.093 -3.941 1.00 0.00 C ATOM 109 CG HIS A 53 0.781 7.921 -2.412 1.00 0.00 C ATOM 110 ND1 HIS A 53 0.347 8.909 -1.740 1.00 0.00 N ATOM 111 CD2 HIS A 53 1.720 7.132 -1.853 1.00 0.00 C ATOM 112 CE1 HIS A 53 1.095 8.889 -0.626 1.00 0.00 C ATOM 113 NE2 HIS A 53 1.952 7.767 -0.680 1.00 0.00 N ATOM 0 H HIS A 53 -0.557 6.779 -6.554 1.00 0.00 H new ATOM 0 HA HIS A 53 0.918 5.963 -4.262 1.00 0.00 H new ATOM 0 HB2 HIS A 53 1.621 8.421 -4.352 1.00 0.00 H new ATOM 0 HB3 HIS A 53 -0.065 8.867 -4.175 1.00 0.00 H new ATOM 0 HD1 HIS A 53 -0.395 9.563 -1.989 1.00 0.00 H new ATOM 0 HD2 HIS A 53 2.170 6.229 -2.240 1.00 0.00 H new ATOM 0 HE1 HIS A 53 1.050 9.610 0.177 1.00 0.00 H new ATOM 122 N PRO A 54 -1.526 5.130 -3.971 1.00 0.00 N ATOM 123 CA PRO A 54 -2.875 4.752 -3.510 1.00 0.00 C ATOM 124 C PRO A 54 -2.822 4.464 -1.993 1.00 0.00 C ATOM 125 O PRO A 54 -3.719 4.865 -1.244 1.00 0.00 O ATOM 126 CB PRO A 54 -3.205 3.480 -4.221 1.00 0.00 C ATOM 127 CG PRO A 54 -1.921 2.966 -4.903 1.00 0.00 C ATOM 128 CD PRO A 54 -0.912 4.115 -4.810 1.00 0.00 C ATOM 0 HA PRO A 54 -3.606 5.537 -3.704 1.00 0.00 H new ATOM 0 HB2 PRO A 54 -3.586 2.739 -3.518 1.00 0.00 H new ATOM 0 HB3 PRO A 54 -3.987 3.649 -4.961 1.00 0.00 H new ATOM 0 HG2 PRO A 54 -1.544 2.073 -4.405 1.00 0.00 H new ATOM 0 HG3 PRO A 54 -2.111 2.695 -5.942 1.00 0.00 H new ATOM 0 HD2 PRO A 54 0.029 3.772 -4.380 1.00 0.00 H new ATOM 0 HD3 PRO A 54 -0.684 4.513 -5.799 1.00 0.00 H new ATOM 136 N CYS A 55 -1.766 3.780 -1.580 1.00 0.00 N ATOM 137 CA CYS A 55 -1.712 3.493 -0.157 1.00 0.00 C ATOM 138 C CYS A 55 -1.168 4.716 0.580 1.00 0.00 C ATOM 139 O CYS A 55 -0.576 5.636 -0.009 1.00 0.00 O ATOM 140 CB CYS A 55 -0.721 2.341 0.065 1.00 0.00 C ATOM 141 SG CYS A 55 -1.204 0.744 -0.660 1.00 0.00 S ATOM 0 H CYS A 55 -0.995 3.438 -2.153 1.00 0.00 H new ATOM 0 HA CYS A 55 -2.707 3.237 0.207 1.00 0.00 H new ATOM 0 HB2 CYS A 55 0.245 2.631 -0.348 1.00 0.00 H new ATOM 0 HB3 CYS A 55 -0.581 2.206 1.138 1.00 0.00 H new ATOM 0 HG CYS A 55 -2.380 0.406 -0.221 1.00 0.00 H new ATOM 146 N LEU A 56 -1.269 4.679 1.915 1.00 0.00 N ATOM 147 CA LEU A 56 -0.744 5.869 2.619 1.00 0.00 C ATOM 148 C LEU A 56 0.670 5.581 3.143 1.00 0.00 C ATOM 149 O LEU A 56 1.175 4.454 3.061 1.00 0.00 O ATOM 150 CB LEU A 56 -1.638 6.169 3.860 1.00 0.00 C ATOM 151 CG LEU A 56 -3.053 6.584 3.499 1.00 0.00 C ATOM 152 CD1 LEU A 56 -3.918 6.523 4.784 1.00 0.00 C ATOM 153 CD2 LEU A 56 -3.031 7.982 2.945 1.00 0.00 C ATOM 0 H LEU A 56 -1.663 3.930 2.485 1.00 0.00 H new ATOM 0 HA LEU A 56 -0.736 6.709 1.924 1.00 0.00 H new ATOM 0 HB2 LEU A 56 -1.678 5.282 4.492 1.00 0.00 H new ATOM 0 HB3 LEU A 56 -1.175 6.960 4.449 1.00 0.00 H new ATOM 0 HG LEU A 56 -3.473 5.918 2.745 1.00 0.00 H new ATOM 0 HD11 LEU A 56 -4.941 6.818 4.549 1.00 0.00 H new ATOM 0 HD12 LEU A 56 -3.915 5.506 5.177 1.00 0.00 H new ATOM 0 HD13 LEU A 56 -3.508 7.202 5.531 1.00 0.00 H new ATOM 0 HD21 LEU A 56 -4.045 8.286 2.684 1.00 0.00 H new ATOM 0 HD22 LEU A 56 -2.629 8.664 3.694 1.00 0.00 H new ATOM 0 HD23 LEU A 56 -2.403 8.011 2.055 1.00 0.00 H new ATOM 165 N ASN A 57 1.240 6.626 3.733 1.00 0.00 N ATOM 166 CA ASN A 57 2.573 6.397 4.389 1.00 0.00 C ATOM 167 C ASN A 57 3.572 5.834 3.380 1.00 0.00 C ATOM 168 O ASN A 57 4.382 4.932 3.704 1.00 0.00 O ATOM 169 CB ASN A 57 2.418 5.398 5.572 1.00 0.00 C ATOM 170 CG ASN A 57 1.648 6.049 6.694 1.00 0.00 C ATOM 171 OD1 ASN A 57 2.183 6.776 7.531 1.00 0.00 O ATOM 172 ND2 ASN A 57 0.374 5.788 6.675 1.00 0.00 N ATOM 0 H ASN A 57 0.861 7.572 3.785 1.00 0.00 H new ATOM 0 HA ASN A 57 2.943 7.352 4.764 1.00 0.00 H new ATOM 0 HB2 ASN A 57 1.899 4.500 5.236 1.00 0.00 H new ATOM 0 HB3 ASN A 57 3.400 5.085 5.927 1.00 0.00 H new ATOM 0 HD21 ASN A 57 -0.240 6.194 7.381 1.00 0.00 H new ATOM 0 HD22 ASN A 57 -0.011 5.177 5.955 1.00 0.00 H new ATOM 179 N GLN A 58 3.603 6.402 2.164 1.00 0.00 N ATOM 180 CA GLN A 58 4.566 5.987 1.259 1.00 0.00 C ATOM 181 C GLN A 58 4.584 4.475 1.134 1.00 0.00 C ATOM 182 O GLN A 58 5.613 3.874 0.771 1.00 0.00 O ATOM 183 CB GLN A 58 5.968 6.485 1.711 1.00 0.00 C ATOM 184 CG GLN A 58 6.064 8.008 1.796 1.00 0.00 C ATOM 185 CD GLN A 58 5.929 8.666 0.421 1.00 0.00 C ATOM 186 OE1 GLN A 58 6.798 8.461 -0.466 1.00 0.00 O ATOM 187 NE2 GLN A 58 4.882 9.359 0.258 1.00 0.00 N ATOM 0 H GLN A 58 2.968 7.129 1.834 1.00 0.00 H new ATOM 0 HA GLN A 58 4.320 6.412 0.286 1.00 0.00 H new ATOM 0 HB2 GLN A 58 6.202 6.057 2.686 1.00 0.00 H new ATOM 0 HB3 GLN A 58 6.720 6.118 1.013 1.00 0.00 H new ATOM 0 HG2 GLN A 58 5.283 8.385 2.457 1.00 0.00 H new ATOM 0 HG3 GLN A 58 7.020 8.287 2.240 1.00 0.00 H new ATOM 0 HE21 GLN A 58 4.224 9.478 1.028 1.00 0.00 H new ATOM 0 HE22 GLN A 58 4.696 9.798 -0.644 1.00 0.00 H new ATOM 196 N GLY A 59 3.428 3.841 1.349 1.00 0.00 N ATOM 197 CA GLY A 59 3.535 2.377 1.203 1.00 0.00 C ATOM 198 C GLY A 59 3.711 1.975 -0.249 1.00 0.00 C ATOM 199 O GLY A 59 3.994 2.797 -1.136 1.00 0.00 O ATOM 0 H GLY A 59 2.522 4.241 1.592 1.00 0.00 H new ATOM 0 HA2 GLY A 59 4.380 2.013 1.788 1.00 0.00 H new ATOM 0 HA3 GLY A 59 2.640 1.904 1.607 1.00 0.00 H new ATOM 203 N HIS A 60 3.546 0.702 -0.483 1.00 0.00 N ATOM 204 CA HIS A 60 3.851 0.243 -1.868 1.00 0.00 C ATOM 205 C HIS A 60 2.612 -0.377 -2.498 1.00 0.00 C ATOM 206 O HIS A 60 1.620 -0.568 -1.847 1.00 0.00 O ATOM 207 CB HIS A 60 4.932 -0.858 -1.803 1.00 0.00 C ATOM 208 CG HIS A 60 5.488 -1.185 -3.168 1.00 0.00 C ATOM 209 ND1 HIS A 60 5.894 -2.377 -3.283 1.00 0.00 N ATOM 210 CD2 HIS A 60 6.082 -0.260 -3.946 1.00 0.00 C ATOM 211 CE1 HIS A 60 6.891 -2.291 -4.195 1.00 0.00 C ATOM 212 NE2 HIS A 60 7.007 -0.983 -4.616 1.00 0.00 N ATOM 0 H HIS A 60 3.232 -0.005 0.181 1.00 0.00 H new ATOM 0 HA HIS A 60 4.187 1.098 -2.455 1.00 0.00 H new ATOM 0 HB2 HIS A 60 5.742 -0.533 -1.150 1.00 0.00 H new ATOM 0 HB3 HIS A 60 4.507 -1.758 -1.359 1.00 0.00 H new ATOM 0 HD2 HIS A 60 5.872 0.797 -4.017 1.00 0.00 H new ATOM 0 HE1 HIS A 60 7.499 -3.115 -4.538 1.00 0.00 H new ATOM 0 HE2 HIS A 60 7.669 -0.627 -5.306 1.00 0.00 H new ATOM 221 N CYS A 61 2.657 -0.565 -3.812 1.00 0.00 N ATOM 222 CA CYS A 61 1.443 -1.161 -4.408 1.00 0.00 C ATOM 223 C CYS A 61 1.860 -2.070 -5.544 1.00 0.00 C ATOM 224 O CYS A 61 2.642 -1.691 -6.412 1.00 0.00 O ATOM 225 CB CYS A 61 0.568 -0.053 -5.001 1.00 0.00 C ATOM 226 SG CYS A 61 1.379 1.043 -6.210 1.00 0.00 S ATOM 0 H CYS A 61 3.429 -0.344 -4.441 1.00 0.00 H new ATOM 0 HA CYS A 61 0.895 -1.710 -3.642 1.00 0.00 H new ATOM 0 HB2 CYS A 61 -0.294 -0.516 -5.481 1.00 0.00 H new ATOM 0 HB3 CYS A 61 0.187 0.559 -4.183 1.00 0.00 H new ATOM 0 HG CYS A 61 2.055 0.328 -7.059 1.00 0.00 H new ATOM 231 N LYS A 62 1.334 -3.277 -5.513 1.00 0.00 N ATOM 232 CA LYS A 62 1.742 -4.176 -6.627 1.00 0.00 C ATOM 233 C LYS A 62 0.563 -4.252 -7.649 1.00 0.00 C ATOM 234 O LYS A 62 0.074 -3.193 -8.076 1.00 0.00 O ATOM 235 CB LYS A 62 2.028 -5.589 -6.055 1.00 0.00 C ATOM 236 CG LYS A 62 2.918 -6.396 -6.994 1.00 0.00 C ATOM 237 CD LYS A 62 3.255 -7.742 -6.363 1.00 0.00 C ATOM 238 CE LYS A 62 4.070 -8.566 -7.330 1.00 0.00 C ATOM 239 NZ LYS A 62 4.499 -9.817 -6.663 1.00 0.00 N ATOM 0 H LYS A 62 0.688 -3.652 -4.818 1.00 0.00 H new ATOM 0 HA LYS A 62 2.639 -3.798 -7.119 1.00 0.00 H new ATOM 0 HB2 LYS A 62 2.510 -5.499 -5.081 1.00 0.00 H new ATOM 0 HB3 LYS A 62 1.088 -6.117 -5.898 1.00 0.00 H new ATOM 0 HG2 LYS A 62 2.412 -6.548 -7.947 1.00 0.00 H new ATOM 0 HG3 LYS A 62 3.834 -5.844 -7.204 1.00 0.00 H new ATOM 0 HD2 LYS A 62 3.812 -7.592 -5.438 1.00 0.00 H new ATOM 0 HD3 LYS A 62 2.339 -8.271 -6.101 1.00 0.00 H new ATOM 0 HE2 LYS A 62 3.480 -8.797 -8.217 1.00 0.00 H new ATOM 0 HE3 LYS A 62 4.940 -8.001 -7.664 1.00 0.00 H new ATOM 0 HZ1 LYS A 62 5.061 -10.388 -7.326 1.00 0.00 H new ATOM 0 HZ2 LYS A 62 5.076 -9.586 -5.829 1.00 0.00 H new ATOM 0 HZ3 LYS A 62 3.661 -10.356 -6.365 1.00 0.00 H new ATOM 253 N ASP A 63 0.202 -5.469 -8.083 1.00 0.00 N ATOM 254 CA ASP A 63 -0.865 -5.483 -9.082 1.00 0.00 C ATOM 255 C ASP A 63 -1.763 -6.712 -8.881 1.00 0.00 C ATOM 256 O ASP A 63 -1.336 -7.724 -8.271 1.00 0.00 O ATOM 257 CB ASP A 63 -0.222 -5.557 -10.472 1.00 0.00 C ATOM 258 CG ASP A 63 -1.305 -5.264 -11.550 1.00 0.00 C ATOM 259 OD1 ASP A 63 -1.494 -4.087 -11.829 1.00 0.00 O ATOM 260 OD2 ASP A 63 -1.937 -6.226 -11.957 1.00 0.00 O ATOM 0 H ASP A 63 0.588 -6.368 -7.793 1.00 0.00 H new ATOM 0 HA ASP A 63 -1.471 -4.582 -8.983 1.00 0.00 H new ATOM 0 HB2 ASP A 63 0.591 -4.835 -10.549 1.00 0.00 H new ATOM 0 HB3 ASP A 63 0.212 -6.544 -10.634 1.00 0.00 H new ATOM 264 N GLY A 64 -2.980 -6.604 -9.349 1.00 0.00 N ATOM 265 CA GLY A 64 -3.834 -7.802 -9.149 1.00 0.00 C ATOM 266 C GLY A 64 -5.185 -7.538 -9.746 1.00 0.00 C ATOM 267 O GLY A 64 -5.647 -6.396 -9.817 1.00 0.00 O ATOM 0 H GLY A 64 -3.393 -5.802 -9.825 1.00 0.00 H new ATOM 0 HA2 GLY A 64 -3.378 -8.673 -9.619 1.00 0.00 H new ATOM 0 HA3 GLY A 64 -3.928 -8.025 -8.086 1.00 0.00 H new ATOM 271 N ILE A 65 -5.722 -8.594 -10.361 1.00 0.00 N ATOM 272 CA ILE A 65 -7.011 -8.296 -10.993 1.00 0.00 C ATOM 273 C ILE A 65 -8.031 -7.810 -9.949 1.00 0.00 C ATOM 274 O ILE A 65 -8.187 -8.402 -8.883 1.00 0.00 O ATOM 275 CB ILE A 65 -7.577 -9.583 -11.673 1.00 0.00 C ATOM 276 CG1 ILE A 65 -6.437 -10.315 -12.420 1.00 0.00 C ATOM 277 CG2 ILE A 65 -8.647 -9.160 -12.675 1.00 0.00 C ATOM 278 CD1 ILE A 65 -6.984 -11.611 -13.053 1.00 0.00 C ATOM 0 H ILE A 65 -5.350 -9.541 -10.435 1.00 0.00 H new ATOM 0 HA ILE A 65 -6.850 -7.514 -11.735 1.00 0.00 H new ATOM 0 HB ILE A 65 -8.001 -10.252 -10.924 1.00 0.00 H new ATOM 0 HG12 ILE A 65 -6.020 -9.668 -13.192 1.00 0.00 H new ATOM 0 HG13 ILE A 65 -5.627 -10.549 -11.729 1.00 0.00 H new ATOM 0 HG21 ILE A 65 -9.058 -10.044 -13.163 1.00 0.00 H new ATOM 0 HG22 ILE A 65 -9.444 -8.630 -12.154 1.00 0.00 H new ATOM 0 HG23 ILE A 65 -8.205 -8.504 -13.424 1.00 0.00 H new ATOM 0 HD11 ILE A 65 -6.180 -12.126 -13.579 1.00 0.00 H new ATOM 0 HD12 ILE A 65 -7.380 -12.259 -12.271 1.00 0.00 H new ATOM 0 HD13 ILE A 65 -7.779 -11.365 -13.757 1.00 0.00 H new ATOM 290 N GLY A 66 -8.768 -6.774 -10.335 1.00 0.00 N ATOM 291 CA GLY A 66 -9.795 -6.345 -9.375 1.00 0.00 C ATOM 292 C GLY A 66 -9.203 -5.408 -8.367 1.00 0.00 C ATOM 293 O GLY A 66 -9.810 -4.458 -7.900 1.00 0.00 O ATOM 0 H GLY A 66 -8.696 -6.256 -11.211 1.00 0.00 H new ATOM 0 HA2 GLY A 66 -10.613 -5.854 -9.902 1.00 0.00 H new ATOM 0 HA3 GLY A 66 -10.217 -7.214 -8.870 1.00 0.00 H new ATOM 297 N ASP A 67 -7.982 -5.733 -7.994 1.00 0.00 N ATOM 298 CA ASP A 67 -7.401 -4.927 -6.933 1.00 0.00 C ATOM 299 C ASP A 67 -5.898 -5.216 -6.853 1.00 0.00 C ATOM 300 O ASP A 67 -5.459 -6.373 -6.919 1.00 0.00 O ATOM 301 CB ASP A 67 -8.015 -5.358 -5.595 1.00 0.00 C ATOM 302 CG ASP A 67 -8.120 -6.892 -5.510 1.00 0.00 C ATOM 303 OD1 ASP A 67 -9.134 -7.386 -5.961 1.00 0.00 O ATOM 304 OD2 ASP A 67 -7.221 -7.453 -4.906 1.00 0.00 O ATOM 0 H ASP A 67 -7.408 -6.487 -8.371 1.00 0.00 H new ATOM 0 HA ASP A 67 -7.587 -3.872 -7.133 1.00 0.00 H new ATOM 0 HB2 ASP A 67 -7.405 -4.985 -4.773 1.00 0.00 H new ATOM 0 HB3 ASP A 67 -9.005 -4.915 -5.484 1.00 0.00 H new ATOM 309 N TYR A 68 -5.162 -4.188 -6.490 1.00 0.00 N ATOM 310 CA TYR A 68 -3.721 -4.454 -6.289 1.00 0.00 C ATOM 311 C TYR A 68 -3.528 -4.942 -4.863 1.00 0.00 C ATOM 312 O TYR A 68 -4.498 -5.267 -4.190 1.00 0.00 O ATOM 313 CB TYR A 68 -2.935 -3.162 -6.435 1.00 0.00 C ATOM 314 CG TYR A 68 -3.541 -2.078 -5.528 1.00 0.00 C ATOM 315 CD1 TYR A 68 -4.708 -1.391 -5.911 1.00 0.00 C ATOM 316 CD2 TYR A 68 -3.081 -1.917 -4.203 1.00 0.00 C ATOM 317 CE1 TYR A 68 -5.429 -0.654 -4.969 1.00 0.00 C ATOM 318 CE2 TYR A 68 -3.783 -1.164 -3.283 1.00 0.00 C ATOM 319 CZ TYR A 68 -4.966 -0.537 -3.663 1.00 0.00 C ATOM 320 OH TYR A 68 -5.747 0.100 -2.720 1.00 0.00 O ATOM 0 H TYR A 68 -5.483 -3.232 -6.334 1.00 0.00 H new ATOM 0 HA TYR A 68 -3.380 -5.187 -7.020 1.00 0.00 H new ATOM 0 HB2 TYR A 68 -1.891 -3.329 -6.170 1.00 0.00 H new ATOM 0 HB3 TYR A 68 -2.951 -2.831 -7.473 1.00 0.00 H new ATOM 0 HD1 TYR A 68 -5.047 -1.434 -6.936 1.00 0.00 H new ATOM 0 HD2 TYR A 68 -2.160 -2.393 -3.902 1.00 0.00 H new ATOM 0 HE1 TYR A 68 -6.352 -0.172 -5.257 1.00 0.00 H new ATOM 0 HE2 TYR A 68 -3.416 -1.062 -2.273 1.00 0.00 H new ATOM 0 HH TYR A 68 -5.284 0.098 -1.856 1.00 0.00 H new ATOM 330 N THR A 69 -2.275 -4.968 -4.415 1.00 0.00 N ATOM 331 CA THR A 69 -2.147 -5.304 -2.958 1.00 0.00 C ATOM 332 C THR A 69 -1.171 -4.338 -2.314 1.00 0.00 C ATOM 333 O THR A 69 -0.128 -4.025 -2.887 1.00 0.00 O ATOM 334 CB THR A 69 -1.621 -6.734 -2.796 1.00 0.00 C ATOM 335 OG1 THR A 69 -0.575 -6.822 -3.777 1.00 0.00 O ATOM 336 CG2 THR A 69 -2.762 -7.728 -3.054 1.00 0.00 C ATOM 0 H THR A 69 -1.420 -4.789 -4.941 1.00 0.00 H new ATOM 0 HA THR A 69 -3.124 -5.225 -2.481 1.00 0.00 H new ATOM 0 HB THR A 69 -1.247 -6.968 -1.799 1.00 0.00 H new ATOM 0 HG1 THR A 69 -0.053 -5.993 -3.774 1.00 0.00 H new ATOM 0 HG21 THR A 69 -2.390 -8.746 -2.939 1.00 0.00 H new ATOM 0 HG22 THR A 69 -3.566 -7.553 -2.339 1.00 0.00 H new ATOM 0 HG23 THR A 69 -3.141 -7.592 -4.067 1.00 0.00 H new ATOM 344 N CYS A 70 -1.479 -3.959 -1.082 1.00 0.00 N ATOM 345 CA CYS A 70 -0.580 -2.973 -0.493 1.00 0.00 C ATOM 346 C CYS A 70 0.542 -3.673 0.257 1.00 0.00 C ATOM 347 O CYS A 70 0.308 -4.654 0.969 1.00 0.00 O ATOM 348 CB CYS A 70 -1.335 -2.135 0.526 1.00 0.00 C ATOM 349 SG CYS A 70 -2.647 -1.073 -0.110 1.00 0.00 S ATOM 0 H CYS A 70 -2.264 -4.279 -0.515 1.00 0.00 H new ATOM 0 HA CYS A 70 -0.183 -2.354 -1.297 1.00 0.00 H new ATOM 0 HB2 CYS A 70 -1.770 -2.808 1.265 1.00 0.00 H new ATOM 0 HB3 CYS A 70 -0.615 -1.508 1.052 1.00 0.00 H new ATOM 0 HG CYS A 70 -2.157 -0.267 -1.004 1.00 0.00 H new ATOM 354 N THR A 71 1.728 -3.070 0.235 1.00 0.00 N ATOM 355 CA THR A 71 2.756 -3.646 1.088 1.00 0.00 C ATOM 356 C THR A 71 3.316 -2.524 1.973 1.00 0.00 C ATOM 357 O THR A 71 3.850 -1.523 1.467 1.00 0.00 O ATOM 358 CB THR A 71 3.912 -4.185 0.185 1.00 0.00 C ATOM 359 OG1 THR A 71 3.271 -5.167 -0.622 1.00 0.00 O ATOM 360 CG2 THR A 71 4.999 -4.746 1.096 1.00 0.00 C ATOM 0 H THR A 71 1.987 -2.251 -0.315 1.00 0.00 H new ATOM 0 HA THR A 71 2.345 -4.453 1.694 1.00 0.00 H new ATOM 0 HB THR A 71 4.407 -3.446 -0.445 1.00 0.00 H new ATOM 0 HG1 THR A 71 3.925 -5.567 -1.232 1.00 0.00 H new ATOM 0 HG21 THR A 71 5.820 -5.130 0.490 1.00 0.00 H new ATOM 0 HG22 THR A 71 5.369 -3.956 1.750 1.00 0.00 H new ATOM 0 HG23 THR A 71 4.586 -5.554 1.701 1.00 0.00 H new ATOM 368 N CYS A 72 3.131 -2.664 3.279 1.00 0.00 N ATOM 369 CA CYS A 72 3.600 -1.562 4.115 1.00 0.00 C ATOM 370 C CYS A 72 5.063 -1.809 4.529 1.00 0.00 C ATOM 371 O CYS A 72 5.445 -2.925 4.849 1.00 0.00 O ATOM 372 CB CYS A 72 2.769 -1.514 5.384 1.00 0.00 C ATOM 373 SG CYS A 72 0.982 -1.518 5.159 1.00 0.00 S ATOM 0 H CYS A 72 2.698 -3.456 3.754 1.00 0.00 H new ATOM 0 HA CYS A 72 3.515 -0.631 3.554 1.00 0.00 H new ATOM 0 HB2 CYS A 72 3.039 -2.369 6.004 1.00 0.00 H new ATOM 0 HB3 CYS A 72 3.043 -0.618 5.940 1.00 0.00 H new ATOM 0 HG CYS A 72 0.668 -0.740 4.166 1.00 0.00 H new ATOM 378 N ALA A 73 5.825 -0.719 4.600 1.00 0.00 N ATOM 379 CA ALA A 73 7.189 -0.920 5.012 1.00 0.00 C ATOM 380 C ALA A 73 7.257 -1.224 6.524 1.00 0.00 C ATOM 381 O ALA A 73 6.254 -1.165 7.212 1.00 0.00 O ATOM 382 CB ALA A 73 7.980 0.386 4.813 1.00 0.00 C ATOM 0 H ALA A 73 5.541 0.238 4.393 1.00 0.00 H new ATOM 0 HA ALA A 73 7.595 -1.744 4.425 1.00 0.00 H new ATOM 0 HB1 ALA A 73 9.014 0.236 5.124 1.00 0.00 H new ATOM 0 HB2 ALA A 73 7.955 0.670 3.761 1.00 0.00 H new ATOM 0 HB3 ALA A 73 7.531 1.178 5.413 1.00 0.00 H new ATOM 388 N GLU A 74 8.428 -1.594 6.983 1.00 0.00 N ATOM 389 CA GLU A 74 8.504 -1.847 8.418 1.00 0.00 C ATOM 390 C GLU A 74 8.010 -0.617 9.201 1.00 0.00 C ATOM 391 O GLU A 74 8.364 0.508 8.846 1.00 0.00 O ATOM 392 CB GLU A 74 9.956 -2.099 8.817 1.00 0.00 C ATOM 393 CG GLU A 74 10.087 -2.534 10.281 1.00 0.00 C ATOM 394 CD GLU A 74 11.545 -2.746 10.640 1.00 0.00 C ATOM 395 OE1 GLU A 74 12.136 -1.756 11.025 1.00 0.00 O ATOM 396 OE2 GLU A 74 11.978 -3.890 10.485 1.00 0.00 O ATOM 0 H GLU A 74 9.284 -1.722 6.443 1.00 0.00 H new ATOM 0 HA GLU A 74 7.884 -2.713 8.647 1.00 0.00 H new ATOM 0 HB2 GLU A 74 10.380 -2.868 8.172 1.00 0.00 H new ATOM 0 HB3 GLU A 74 10.538 -1.192 8.656 1.00 0.00 H new ATOM 0 HG2 GLU A 74 9.652 -1.776 10.933 1.00 0.00 H new ATOM 0 HG3 GLU A 74 9.528 -3.455 10.445 1.00 0.00 H new ATOM 403 N GLY A 75 7.230 -0.830 10.255 1.00 0.00 N ATOM 404 CA GLY A 75 6.761 0.392 10.960 1.00 0.00 C ATOM 405 C GLY A 75 5.534 0.984 10.276 1.00 0.00 C ATOM 406 O GLY A 75 5.156 2.140 10.502 1.00 0.00 O ATOM 0 H GLY A 75 6.925 -1.731 10.624 1.00 0.00 H new ATOM 0 HA2 GLY A 75 6.522 0.149 11.995 1.00 0.00 H new ATOM 0 HA3 GLY A 75 7.561 1.132 10.983 1.00 0.00 H new ATOM 410 N PHE A 76 4.919 0.144 9.425 1.00 0.00 N ATOM 411 CA PHE A 76 3.614 0.588 8.920 1.00 0.00 C ATOM 412 C PHE A 76 2.694 -0.638 8.771 1.00 0.00 C ATOM 413 O PHE A 76 3.157 -1.719 8.398 1.00 0.00 O ATOM 414 CB PHE A 76 3.742 1.270 7.562 1.00 0.00 C ATOM 415 CG PHE A 76 4.623 2.488 7.680 1.00 0.00 C ATOM 416 CD1 PHE A 76 4.082 3.710 8.143 1.00 0.00 C ATOM 417 CD2 PHE A 76 6.006 2.395 7.517 1.00 0.00 C ATOM 418 CE1 PHE A 76 4.923 4.815 8.418 1.00 0.00 C ATOM 419 CE2 PHE A 76 6.846 3.481 7.766 1.00 0.00 C ATOM 420 CZ PHE A 76 6.305 4.698 8.204 1.00 0.00 C ATOM 0 H PHE A 76 5.263 -0.759 9.099 1.00 0.00 H new ATOM 0 HA PHE A 76 3.200 1.306 9.629 1.00 0.00 H new ATOM 0 HB2 PHE A 76 4.163 0.575 6.835 1.00 0.00 H new ATOM 0 HB3 PHE A 76 2.757 1.557 7.195 1.00 0.00 H new ATOM 0 HD1 PHE A 76 3.016 3.801 8.288 1.00 0.00 H new ATOM 0 HD2 PHE A 76 6.436 1.460 7.190 1.00 0.00 H new ATOM 0 HE1 PHE A 76 4.505 5.739 8.789 1.00 0.00 H new ATOM 0 HE2 PHE A 76 7.912 3.384 7.621 1.00 0.00 H new ATOM 0 HZ PHE A 76 6.952 5.545 8.377 1.00 0.00 H new ATOM 430 N GLU A 77 1.422 -0.426 9.033 1.00 0.00 N ATOM 431 CA GLU A 77 0.530 -1.602 8.964 1.00 0.00 C ATOM 432 C GLU A 77 -0.864 -1.163 8.490 1.00 0.00 C ATOM 433 O GLU A 77 -1.125 0.039 8.359 1.00 0.00 O ATOM 434 CB GLU A 77 0.330 -2.232 10.366 1.00 0.00 C ATOM 435 CG GLU A 77 1.552 -2.080 11.265 1.00 0.00 C ATOM 436 CD GLU A 77 1.303 -2.751 12.599 1.00 0.00 C ATOM 437 OE1 GLU A 77 1.615 -3.938 12.667 1.00 0.00 O ATOM 438 OE2 GLU A 77 0.834 -2.047 13.467 1.00 0.00 O ATOM 0 H GLU A 77 0.992 0.466 9.278 1.00 0.00 H new ATOM 0 HA GLU A 77 0.989 -2.318 8.282 1.00 0.00 H new ATOM 0 HB2 GLU A 77 -0.530 -1.767 10.848 1.00 0.00 H new ATOM 0 HB3 GLU A 77 0.098 -3.291 10.253 1.00 0.00 H new ATOM 0 HG2 GLU A 77 2.424 -2.522 10.784 1.00 0.00 H new ATOM 0 HG3 GLU A 77 1.773 -1.023 11.416 1.00 0.00 H new ATOM 445 N GLY A 78 -1.777 -2.111 8.401 1.00 0.00 N ATOM 446 CA GLY A 78 -3.087 -1.663 7.906 1.00 0.00 C ATOM 447 C GLY A 78 -3.164 -1.864 6.405 1.00 0.00 C ATOM 448 O GLY A 78 -2.198 -2.255 5.741 1.00 0.00 O ATOM 0 H GLY A 78 -1.671 -3.098 8.634 1.00 0.00 H new ATOM 0 HA2 GLY A 78 -3.883 -2.222 8.398 1.00 0.00 H new ATOM 0 HA3 GLY A 78 -3.238 -0.611 8.150 1.00 0.00 H new ATOM 452 N LYS A 79 -4.369 -1.587 5.881 1.00 0.00 N ATOM 453 CA LYS A 79 -4.486 -1.772 4.444 1.00 0.00 C ATOM 454 C LYS A 79 -3.696 -0.709 3.729 1.00 0.00 C ATOM 455 O LYS A 79 -2.854 -1.002 2.876 1.00 0.00 O ATOM 456 CB LYS A 79 -5.954 -1.633 4.003 1.00 0.00 C ATOM 457 CG LYS A 79 -6.134 -2.002 2.527 1.00 0.00 C ATOM 458 CD LYS A 79 -7.561 -1.769 2.100 1.00 0.00 C ATOM 459 CE LYS A 79 -7.709 -2.184 0.639 1.00 0.00 C ATOM 460 NZ LYS A 79 -9.087 -1.933 0.186 1.00 0.00 N ATOM 0 H LYS A 79 -5.198 -1.265 6.381 1.00 0.00 H new ATOM 0 HA LYS A 79 -4.111 -2.766 4.200 1.00 0.00 H new ATOM 0 HB2 LYS A 79 -6.583 -2.276 4.619 1.00 0.00 H new ATOM 0 HB3 LYS A 79 -6.289 -0.609 4.167 1.00 0.00 H new ATOM 0 HG2 LYS A 79 -5.461 -1.405 1.911 1.00 0.00 H new ATOM 0 HG3 LYS A 79 -5.867 -3.047 2.371 1.00 0.00 H new ATOM 0 HD2 LYS A 79 -8.242 -2.345 2.727 1.00 0.00 H new ATOM 0 HD3 LYS A 79 -7.825 -0.719 2.223 1.00 0.00 H new ATOM 0 HE2 LYS A 79 -7.006 -1.627 0.020 1.00 0.00 H new ATOM 0 HE3 LYS A 79 -7.466 -3.240 0.525 1.00 0.00 H new ATOM 0 HZ1 LYS A 79 -9.182 -2.217 -0.810 1.00 0.00 H new ATOM 0 HZ2 LYS A 79 -9.750 -2.484 0.768 1.00 0.00 H new ATOM 0 HZ3 LYS A 79 -9.304 -0.920 0.279 1.00 0.00 H new ATOM 474 N ASN A 80 -3.902 0.509 4.148 1.00 0.00 N ATOM 475 CA ASN A 80 -3.152 1.547 3.506 1.00 0.00 C ATOM 476 C ASN A 80 -1.742 1.649 4.110 1.00 0.00 C ATOM 477 O ASN A 80 -0.985 2.541 3.749 1.00 0.00 O ATOM 478 CB ASN A 80 -3.804 2.864 3.803 1.00 0.00 C ATOM 479 CG ASN A 80 -4.956 3.092 2.905 1.00 0.00 C ATOM 480 OD1 ASN A 80 -5.350 2.240 2.100 1.00 0.00 O ATOM 481 ND2 ASN A 80 -5.297 4.324 2.865 1.00 0.00 N ATOM 0 H ASN A 80 -4.544 0.796 4.887 1.00 0.00 H new ATOM 0 HA ASN A 80 -3.110 1.321 2.440 1.00 0.00 H new ATOM 0 HB2 ASN A 80 -4.136 2.885 4.841 1.00 0.00 H new ATOM 0 HB3 ASN A 80 -3.079 3.669 3.684 1.00 0.00 H new ATOM 0 HD21 ASN A 80 -5.931 4.654 2.137 1.00 0.00 H new ATOM 0 HD22 ASN A 80 -4.935 4.976 3.561 1.00 0.00 H new ATOM 488 N CYS A 81 -1.488 0.861 5.164 1.00 0.00 N ATOM 489 CA CYS A 81 -0.263 1.203 5.926 1.00 0.00 C ATOM 490 C CYS A 81 -0.526 2.460 6.746 1.00 0.00 C ATOM 491 O CYS A 81 0.411 3.162 7.101 1.00 0.00 O ATOM 492 CB CYS A 81 0.911 1.471 4.958 1.00 0.00 C ATOM 493 SG CYS A 81 1.023 0.323 3.575 1.00 0.00 S ATOM 0 H CYS A 81 -2.039 0.067 5.489 1.00 0.00 H new ATOM 0 HA CYS A 81 -0.004 0.370 6.579 1.00 0.00 H new ATOM 0 HB2 CYS A 81 0.816 2.483 4.565 1.00 0.00 H new ATOM 0 HB3 CYS A 81 1.844 1.433 5.521 1.00 0.00 H new ATOM 0 HG CYS A 81 1.139 -0.891 4.027 1.00 0.00 H new ATOM 498 N GLU A 82 -1.799 2.669 7.098 1.00 0.00 N ATOM 499 CA GLU A 82 -2.095 3.878 7.853 1.00 0.00 C ATOM 500 C GLU A 82 -1.361 3.858 9.172 1.00 0.00 C ATOM 501 O GLU A 82 -1.101 4.919 9.766 1.00 0.00 O ATOM 502 CB GLU A 82 -3.578 3.873 8.165 1.00 0.00 C ATOM 503 CG GLU A 82 -4.046 2.609 8.922 1.00 0.00 C ATOM 504 CD GLU A 82 -5.559 2.663 9.163 1.00 0.00 C ATOM 505 OE1 GLU A 82 -5.920 3.382 10.076 1.00 0.00 O ATOM 506 OE2 GLU A 82 -6.239 2.110 8.327 1.00 0.00 O ATOM 0 H GLU A 82 -2.589 2.060 6.888 1.00 0.00 H new ATOM 0 HA GLU A 82 -1.797 4.752 7.274 1.00 0.00 H new ATOM 0 HB2 GLU A 82 -3.819 4.753 8.761 1.00 0.00 H new ATOM 0 HB3 GLU A 82 -4.137 3.956 7.233 1.00 0.00 H new ATOM 0 HG2 GLU A 82 -3.794 1.718 8.347 1.00 0.00 H new ATOM 0 HG3 GLU A 82 -3.522 2.532 9.874 1.00 0.00 H new ATOM 513 N PHE A 83 -0.993 2.657 9.634 1.00 0.00 N ATOM 514 CA PHE A 83 -0.399 2.669 10.969 1.00 0.00 C ATOM 515 C PHE A 83 1.061 2.966 10.854 1.00 0.00 C ATOM 516 O PHE A 83 1.641 2.882 9.791 1.00 0.00 O ATOM 517 CB PHE A 83 -0.511 1.279 11.604 1.00 0.00 C ATOM 518 CG PHE A 83 -1.876 1.082 12.146 1.00 0.00 C ATOM 519 CD1 PHE A 83 -2.225 1.578 13.399 1.00 0.00 C ATOM 520 CD2 PHE A 83 -2.835 0.398 11.391 1.00 0.00 C ATOM 521 CE1 PHE A 83 -3.518 1.444 13.875 1.00 0.00 C ATOM 522 CE2 PHE A 83 -4.124 0.273 11.848 1.00 0.00 C ATOM 523 CZ PHE A 83 -4.474 0.792 13.091 1.00 0.00 C ATOM 0 H PHE A 83 -1.082 1.757 9.163 1.00 0.00 H new ATOM 0 HA PHE A 83 -0.918 3.416 11.570 1.00 0.00 H new ATOM 0 HB2 PHE A 83 -0.290 0.512 10.862 1.00 0.00 H new ATOM 0 HB3 PHE A 83 0.225 1.173 12.401 1.00 0.00 H new ATOM 0 HD1 PHE A 83 -1.480 2.072 14.005 1.00 0.00 H new ATOM 0 HD2 PHE A 83 -2.559 -0.035 10.441 1.00 0.00 H new ATOM 0 HE1 PHE A 83 -3.786 1.840 14.844 1.00 0.00 H new ATOM 0 HE2 PHE A 83 -4.866 -0.228 11.243 1.00 0.00 H new ATOM 0 HZ PHE A 83 -5.487 0.691 13.451 1.00 0.00 H new ATOM 533 N SER A 84 1.654 3.307 11.995 1.00 0.00 N ATOM 534 CA SER A 84 3.124 3.369 11.957 1.00 0.00 C ATOM 535 C SER A 84 3.650 2.537 13.109 1.00 0.00 C ATOM 536 O SER A 84 4.738 2.804 13.665 1.00 0.00 O ATOM 537 CB SER A 84 3.574 4.819 12.125 1.00 0.00 C ATOM 538 OG SER A 84 4.996 4.891 11.982 1.00 0.00 O ATOM 0 H SER A 84 1.200 3.527 12.881 1.00 0.00 H new ATOM 0 HA SER A 84 3.502 2.990 11.008 1.00 0.00 H new ATOM 0 HB2 SER A 84 3.089 5.451 11.381 1.00 0.00 H new ATOM 0 HB3 SER A 84 3.276 5.194 13.104 1.00 0.00 H new ATOM 0 HG SER A 84 5.415 4.187 12.520 1.00 0.00 H new ATOM 544 N THR A 85 2.939 1.430 13.393 1.00 0.00 N ATOM 545 CA THR A 85 3.323 0.663 14.602 1.00 0.00 C ATOM 546 C THR A 85 3.582 1.589 15.791 1.00 0.00 C ATOM 547 O THR A 85 4.138 1.157 16.824 1.00 0.00 O ATOM 548 CB THR A 85 4.577 -0.151 14.294 1.00 0.00 C ATOM 549 OG1 THR A 85 5.607 0.823 14.253 1.00 0.00 O ATOM 550 CG2 THR A 85 4.355 -0.833 12.960 1.00 0.00 C ATOM 0 H THR A 85 2.155 1.064 12.853 1.00 0.00 H new ATOM 0 HA THR A 85 2.501 0.000 14.871 1.00 0.00 H new ATOM 0 HB THR A 85 4.823 -0.933 15.013 1.00 0.00 H new ATOM 0 HG1 THR A 85 5.218 1.716 14.362 1.00 0.00 H new ATOM 0 HG21 THR A 85 5.233 -1.427 12.704 1.00 0.00 H new ATOM 0 HG22 THR A 85 3.483 -1.484 13.025 1.00 0.00 H new ATOM 0 HG23 THR A 85 4.189 -0.080 12.190 1.00 0.00 H new ATOM 558 N ARG A 86 3.105 2.806 15.633 1.00 0.00 N ATOM 559 CA ARG A 86 3.366 3.710 16.730 1.00 0.00 C ATOM 560 C ARG A 86 2.560 3.230 17.989 1.00 0.00 C ATOM 561 O ARG A 86 1.672 2.450 17.809 1.00 0.00 O ATOM 562 CB ARG A 86 2.855 5.088 16.413 1.00 0.00 C ATOM 563 CG ARG A 86 1.345 5.128 16.035 1.00 0.00 C ATOM 564 CD ARG A 86 0.900 6.593 15.733 1.00 0.00 C ATOM 565 NE ARG A 86 0.779 7.246 17.119 1.00 0.00 N ATOM 566 CZ ARG A 86 0.742 8.585 17.110 1.00 0.00 C ATOM 567 NH1 ARG A 86 0.624 9.384 16.016 1.00 0.00 N ATOM 568 NH2 ARG A 86 0.701 9.251 18.287 1.00 0.00 N ATOM 569 OXT ARG A 86 3.063 3.572 19.074 1.00 0.00 O ATOM 0 H ARG A 86 2.583 3.168 14.835 1.00 0.00 H new ATOM 0 HA ARG A 86 4.442 3.725 16.905 1.00 0.00 H new ATOM 0 HB2 ARG A 86 3.021 5.734 17.275 1.00 0.00 H new ATOM 0 HB3 ARG A 86 3.437 5.500 15.589 1.00 0.00 H new ATOM 0 HG2 ARG A 86 1.165 4.499 15.163 1.00 0.00 H new ATOM 0 HG3 ARG A 86 0.748 4.720 16.851 1.00 0.00 H new ATOM 0 HD2 ARG A 86 1.631 7.111 15.112 1.00 0.00 H new ATOM 0 HD3 ARG A 86 -0.049 6.618 15.197 1.00 0.00 H new ATOM 0 HE ARG A 86 0.731 6.701 17.980 1.00 0.00 H new ATOM 0 HH11 ARG A 86 0.553 8.969 15.087 1.00 0.00 H new ATOM 0 HH12 ARG A 86 0.606 10.398 16.125 1.00 0.00 H new ATOM 0 HH21 ARG A 86 0.699 8.734 19.166 1.00 0.00 H new ATOM 0 HH22 ARG A 86 0.673 10.271 18.295 1.00 0.00 H new TER 583 ARG A 86 HETATM 584 O OH A 87 0.280 -6.904 -10.562 1.00 0.00 O