USER MOD reduce.3.24.130724 H: found=0, std=0, add=273, rem=0, adj=14 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 -41:sc= -12.1! USER MOD Set 1.2: A 81 CYS SG : rot -48:sc= -12.3! USER MOD Set 2.1: A 55 CYS SG : rot -54:sc= -8.56! USER MOD Set 2.2: A 70 CYS SG : rot -50:sc= -11.1! USER MOD Set 3.1: A 60 HIS : no HD1:sc= -1.82 K(o=-2.5,f=-7.9!) USER MOD Set 3.2: A 62 LYS NZ :NH3+ -170:sc= -0.703 (180deg=-0.366) USER MOD Set 4.1: A 50 CYS SG : rot -123:sc= -9.6! USER MOD Set 4.2: A 61 CYS SG : rot 109:sc= -10.9! USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 GLN : amide:sc= -0.135 X(o=-0.14,f=-0.05) USER MOD Single : A 53 HIS : no HD1:sc= -0.107 X(o=-0.11,f=-0.14) USER MOD Single : A 57 ASN : amide:sc= -0.405 X(o=-0.41,f=-0.013) USER MOD Single : A 58 GLN : amide:sc= 0 K(o=0,f=-0.62) USER MOD Single : A 68 TYR OH : rot 180:sc= 0 USER MOD Single : A 69 THR OG1 : rot 180:sc= 0 USER MOD Single : A 71 THR OG1 : rot 180:sc= 0 USER MOD Single : A 79 LYS NZ :NH3+ 166:sc=-0.00888 (180deg=-0.241) USER MOD Single : A 80 ASN :FLIP amide:sc= -0.656 F(o=-2.5!,f=-0.66) USER MOD Single : A 84 SER OG : rot -54:sc= 0.338 USER MOD Single : A 85 THR OG1 : rot 8:sc= -0.407! USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 45 -5.910 -6.300 -19.661 1.00 0.00 N ATOM 2 CA LYS A 45 -4.600 -6.552 -19.039 1.00 0.00 C ATOM 3 C LYS A 45 -4.001 -5.189 -18.699 1.00 0.00 C ATOM 4 O LYS A 45 -2.892 -5.102 -18.165 1.00 0.00 O ATOM 5 CB LYS A 45 -3.640 -7.322 -19.947 1.00 0.00 C ATOM 6 CG LYS A 45 -3.591 -6.555 -21.342 1.00 0.00 C ATOM 7 CD LYS A 45 -2.532 -7.230 -22.196 1.00 0.00 C ATOM 8 CE LYS A 45 -2.961 -8.671 -22.651 1.00 0.00 C ATOM 9 NZ LYS A 45 -1.889 -9.379 -23.414 1.00 0.00 N ATOM 0 HA LYS A 45 -4.745 -7.175 -18.156 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -2.647 -7.373 -19.501 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -3.981 -8.348 -20.084 1.00 0.00 H new ATOM 0 HG2 LYS A 45 -4.563 -6.593 -21.835 1.00 0.00 H new ATOM 0 HG3 LYS A 45 -3.350 -5.503 -21.193 1.00 0.00 H new ATOM 0 HD2 LYS A 45 -2.334 -6.618 -23.076 1.00 0.00 H new ATOM 0 HD3 LYS A 45 -1.600 -7.291 -21.634 1.00 0.00 H new ATOM 0 HE2 LYS A 45 -3.226 -9.261 -21.773 1.00 0.00 H new ATOM 0 HE3 LYS A 45 -3.856 -8.601 -23.270 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 -2.225 -10.324 -23.689 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 -1.652 -8.834 -24.267 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 -1.042 -9.473 -22.817 1.00 0.00 H new ATOM 24 N ASP A 46 -4.744 -4.162 -18.943 1.00 0.00 N ATOM 25 CA ASP A 46 -4.040 -2.868 -18.668 1.00 0.00 C ATOM 26 C ASP A 46 -4.433 -2.415 -17.228 1.00 0.00 C ATOM 27 O ASP A 46 -5.599 -2.379 -16.853 1.00 0.00 O ATOM 28 CB ASP A 46 -4.514 -1.849 -19.626 1.00 0.00 C ATOM 29 CG ASP A 46 -4.116 -2.254 -21.052 1.00 0.00 C ATOM 30 OD1 ASP A 46 -2.976 -1.930 -21.406 1.00 0.00 O ATOM 31 OD2 ASP A 46 -5.042 -2.614 -21.746 1.00 0.00 O ATOM 0 H ASP A 46 -5.705 -4.136 -19.284 1.00 0.00 H new ATOM 0 HA ASP A 46 -2.961 -2.989 -18.762 1.00 0.00 H new ATOM 0 HB2 ASP A 46 -5.597 -1.746 -19.556 1.00 0.00 H new ATOM 0 HB3 ASP A 46 -4.085 -0.878 -19.380 1.00 0.00 H new ATOM 36 N GLY A 47 -3.515 -2.176 -16.470 1.00 0.00 N ATOM 37 CA GLY A 47 -3.926 -1.845 -15.092 1.00 0.00 C ATOM 38 C GLY A 47 -2.800 -1.840 -14.154 1.00 0.00 C ATOM 39 O GLY A 47 -2.187 -2.879 -13.817 1.00 0.00 O ATOM 0 H GLY A 47 -2.517 -2.180 -16.680 1.00 0.00 H new ATOM 0 HA2 GLY A 47 -4.404 -0.866 -15.085 1.00 0.00 H new ATOM 0 HA3 GLY A 47 -4.671 -2.566 -14.756 1.00 0.00 H new ATOM 43 N ASP A 48 -2.504 -0.632 -13.649 1.00 0.00 N ATOM 44 CA ASP A 48 -1.376 -0.565 -12.696 1.00 0.00 C ATOM 45 C ASP A 48 -1.911 -0.430 -11.283 1.00 0.00 C ATOM 46 O ASP A 48 -1.184 -0.790 -10.319 1.00 0.00 O ATOM 47 CB ASP A 48 -0.470 0.660 -13.000 1.00 0.00 C ATOM 48 CG ASP A 48 0.272 0.564 -14.349 1.00 0.00 C ATOM 49 OD1 ASP A 48 -0.298 1.098 -15.265 1.00 0.00 O ATOM 50 OD2 ASP A 48 1.442 0.213 -14.293 1.00 0.00 O ATOM 0 H ASP A 48 -2.981 0.245 -13.858 1.00 0.00 H new ATOM 0 HA ASP A 48 -0.791 -1.479 -12.796 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -1.081 1.563 -12.995 1.00 0.00 H new ATOM 0 HB3 ASP A 48 0.262 0.767 -12.200 1.00 0.00 H new ATOM 55 N GLN A 49 -3.205 -0.045 -11.171 1.00 0.00 N ATOM 56 CA GLN A 49 -3.775 0.087 -9.825 1.00 0.00 C ATOM 57 C GLN A 49 -2.838 0.755 -8.832 1.00 0.00 C ATOM 58 O GLN A 49 -3.206 0.940 -7.679 1.00 0.00 O ATOM 59 CB GLN A 49 -4.050 -1.307 -9.345 1.00 0.00 C ATOM 60 CG GLN A 49 -5.197 -2.021 -10.118 1.00 0.00 C ATOM 61 CD GLN A 49 -6.540 -1.302 -9.991 1.00 0.00 C ATOM 62 OE1 GLN A 49 -7.007 -0.563 -10.879 1.00 0.00 O ATOM 63 NE2 GLN A 49 -7.145 -1.398 -8.788 1.00 0.00 N ATOM 0 H GLN A 49 -3.833 0.166 -11.946 1.00 0.00 H new ATOM 0 HA GLN A 49 -4.664 0.715 -9.886 1.00 0.00 H new ATOM 0 HB2 GLN A 49 -3.139 -1.899 -9.436 1.00 0.00 H new ATOM 0 HB3 GLN A 49 -4.304 -1.273 -8.286 1.00 0.00 H new ATOM 0 HG2 GLN A 49 -4.928 -2.093 -11.172 1.00 0.00 H new ATOM 0 HG3 GLN A 49 -5.300 -3.040 -9.745 1.00 0.00 H new ATOM 0 HE21 GLN A 49 -6.755 -2.006 -8.068 1.00 0.00 H new ATOM 0 HE22 GLN A 49 -7.992 -0.863 -8.599 1.00 0.00 H new ATOM 72 N CYS A 50 -1.726 1.244 -9.312 1.00 0.00 N ATOM 73 CA CYS A 50 -0.836 1.918 -8.349 1.00 0.00 C ATOM 74 C CYS A 50 -0.695 3.395 -8.748 1.00 0.00 C ATOM 75 O CYS A 50 -0.011 4.164 -8.087 1.00 0.00 O ATOM 76 CB CYS A 50 0.549 1.295 -8.426 1.00 0.00 C ATOM 77 SG CYS A 50 0.672 -0.444 -8.020 1.00 0.00 S ATOM 0 H CYS A 50 -1.413 1.207 -10.282 1.00 0.00 H new ATOM 0 HA CYS A 50 -1.251 1.820 -7.346 1.00 0.00 H new ATOM 0 HB2 CYS A 50 0.930 1.436 -9.438 1.00 0.00 H new ATOM 0 HB3 CYS A 50 1.209 1.848 -7.757 1.00 0.00 H new ATOM 0 HG CYS A 50 1.519 -0.604 -7.047 1.00 0.00 H new ATOM 82 N GLU A 51 -1.354 3.772 -9.838 1.00 0.00 N ATOM 83 CA GLU A 51 -1.083 5.143 -10.285 1.00 0.00 C ATOM 84 C GLU A 51 -1.946 6.130 -9.490 1.00 0.00 C ATOM 85 O GLU A 51 -1.736 7.341 -9.556 1.00 0.00 O ATOM 86 CB GLU A 51 -1.469 5.273 -11.783 1.00 0.00 C ATOM 87 CG GLU A 51 -0.956 6.545 -12.395 1.00 0.00 C ATOM 88 CD GLU A 51 -1.331 6.630 -13.862 1.00 0.00 C ATOM 89 OE1 GLU A 51 -0.586 6.065 -14.633 1.00 0.00 O ATOM 90 OE2 GLU A 51 -2.372 7.235 -14.119 1.00 0.00 O ATOM 0 H GLU A 51 -2.014 3.219 -10.384 1.00 0.00 H new ATOM 0 HA GLU A 51 -0.026 5.363 -10.135 1.00 0.00 H new ATOM 0 HB2 GLU A 51 -1.071 4.421 -12.334 1.00 0.00 H new ATOM 0 HB3 GLU A 51 -2.554 5.237 -11.881 1.00 0.00 H new ATOM 0 HG2 GLU A 51 -1.366 7.402 -11.860 1.00 0.00 H new ATOM 0 HG3 GLU A 51 0.128 6.593 -12.289 1.00 0.00 H new ATOM 97 N GLY A 52 -2.864 5.590 -8.676 1.00 0.00 N ATOM 98 CA GLY A 52 -3.692 6.560 -7.948 1.00 0.00 C ATOM 99 C GLY A 52 -3.126 6.824 -6.546 1.00 0.00 C ATOM 100 O GLY A 52 -3.809 7.338 -5.674 1.00 0.00 O ATOM 0 H GLY A 52 -3.043 4.599 -8.514 1.00 0.00 H new ATOM 0 HA2 GLY A 52 -3.739 7.495 -8.507 1.00 0.00 H new ATOM 0 HA3 GLY A 52 -4.712 6.185 -7.867 1.00 0.00 H new ATOM 104 N HIS A 53 -1.846 6.468 -6.360 1.00 0.00 N ATOM 105 CA HIS A 53 -1.308 6.652 -4.995 1.00 0.00 C ATOM 106 C HIS A 53 -2.333 6.144 -3.942 1.00 0.00 C ATOM 107 O HIS A 53 -3.023 6.955 -3.322 1.00 0.00 O ATOM 108 CB HIS A 53 -1.003 8.129 -4.741 1.00 0.00 C ATOM 109 CG HIS A 53 -0.411 8.323 -3.335 1.00 0.00 C ATOM 110 ND1 HIS A 53 -0.684 9.449 -2.825 1.00 0.00 N ATOM 111 CD2 HIS A 53 0.710 7.722 -2.978 1.00 0.00 C ATOM 112 CE1 HIS A 53 0.378 9.664 -2.004 1.00 0.00 C ATOM 113 NE2 HIS A 53 1.260 8.600 -2.140 1.00 0.00 N ATOM 0 H HIS A 53 -1.211 6.086 -7.061 1.00 0.00 H new ATOM 0 HA HIS A 53 -0.387 6.076 -4.906 1.00 0.00 H new ATOM 0 HB2 HIS A 53 -0.302 8.496 -5.491 1.00 0.00 H new ATOM 0 HB3 HIS A 53 -1.915 8.717 -4.842 1.00 0.00 H new ATOM 0 HD2 HIS A 53 1.087 6.759 -3.288 1.00 0.00 H new ATOM 0 HE1 HIS A 53 0.513 10.517 -1.356 1.00 0.00 H new ATOM 0 HE2 HIS A 53 2.166 8.507 -1.681 1.00 0.00 H new ATOM 122 N PRO A 54 -2.310 4.819 -3.673 1.00 0.00 N ATOM 123 CA PRO A 54 -3.280 4.235 -2.759 1.00 0.00 C ATOM 124 C PRO A 54 -2.691 4.089 -1.346 1.00 0.00 C ATOM 125 O PRO A 54 -3.391 4.283 -0.351 1.00 0.00 O ATOM 126 CB PRO A 54 -3.539 2.827 -3.302 1.00 0.00 C ATOM 127 CG PRO A 54 -2.563 2.567 -4.434 1.00 0.00 C ATOM 128 CD PRO A 54 -1.834 3.886 -4.677 1.00 0.00 C ATOM 0 HA PRO A 54 -4.173 4.857 -2.694 1.00 0.00 H new ATOM 0 HB2 PRO A 54 -3.411 2.086 -2.513 1.00 0.00 H new ATOM 0 HB3 PRO A 54 -4.566 2.740 -3.658 1.00 0.00 H new ATOM 0 HG2 PRO A 54 -1.861 1.777 -4.169 1.00 0.00 H new ATOM 0 HG3 PRO A 54 -3.087 2.240 -5.332 1.00 0.00 H new ATOM 0 HD2 PRO A 54 -0.755 3.751 -4.599 1.00 0.00 H new ATOM 0 HD3 PRO A 54 -2.037 4.261 -5.680 1.00 0.00 H new ATOM 136 N CYS A 55 -1.419 3.726 -1.280 1.00 0.00 N ATOM 137 CA CYS A 55 -0.889 3.504 0.074 1.00 0.00 C ATOM 138 C CYS A 55 -0.163 4.762 0.579 1.00 0.00 C ATOM 139 O CYS A 55 0.416 5.503 -0.203 1.00 0.00 O ATOM 140 CB CYS A 55 0.129 2.374 0.018 1.00 0.00 C ATOM 141 SG CYS A 55 -0.472 0.807 -0.667 1.00 0.00 S ATOM 0 H CYS A 55 -0.778 3.587 -2.061 1.00 0.00 H new ATOM 0 HA CYS A 55 -1.717 3.264 0.741 1.00 0.00 H new ATOM 0 HB2 CYS A 55 0.981 2.706 -0.576 1.00 0.00 H new ATOM 0 HB3 CYS A 55 0.497 2.191 1.028 1.00 0.00 H new ATOM 0 HG CYS A 55 -1.545 0.439 -0.031 1.00 0.00 H new ATOM 146 N LEU A 56 -0.177 4.927 1.885 1.00 0.00 N ATOM 147 CA LEU A 56 0.501 6.121 2.391 1.00 0.00 C ATOM 148 C LEU A 56 1.864 5.736 3.001 1.00 0.00 C ATOM 149 O LEU A 56 2.215 4.562 3.099 1.00 0.00 O ATOM 150 CB LEU A 56 -0.342 6.720 3.527 1.00 0.00 C ATOM 151 CG LEU A 56 -1.672 7.310 3.054 1.00 0.00 C ATOM 152 CD1 LEU A 56 -2.500 7.593 4.304 1.00 0.00 C ATOM 153 CD2 LEU A 56 -1.420 8.581 2.257 1.00 0.00 C ATOM 0 H LEU A 56 -0.609 4.312 2.574 1.00 0.00 H new ATOM 0 HA LEU A 56 0.635 6.825 1.569 1.00 0.00 H new ATOM 0 HB2 LEU A 56 -0.540 5.946 4.269 1.00 0.00 H new ATOM 0 HB3 LEU A 56 0.235 7.499 4.025 1.00 0.00 H new ATOM 0 HG LEU A 56 -2.206 6.621 2.399 1.00 0.00 H new ATOM 0 HD11 LEU A 56 -3.462 8.017 4.015 1.00 0.00 H new ATOM 0 HD12 LEU A 56 -2.662 6.664 4.851 1.00 0.00 H new ATOM 0 HD13 LEU A 56 -1.968 8.300 4.940 1.00 0.00 H new ATOM 0 HD21 LEU A 56 -2.371 8.996 1.923 1.00 0.00 H new ATOM 0 HD22 LEU A 56 -0.907 9.309 2.886 1.00 0.00 H new ATOM 0 HD23 LEU A 56 -0.801 8.350 1.390 1.00 0.00 H new ATOM 165 N ASN A 57 2.595 6.775 3.424 1.00 0.00 N ATOM 166 CA ASN A 57 3.849 6.472 4.131 1.00 0.00 C ATOM 167 C ASN A 57 4.780 5.603 3.286 1.00 0.00 C ATOM 168 O ASN A 57 5.416 4.682 3.786 1.00 0.00 O ATOM 169 CB ASN A 57 3.525 5.715 5.477 1.00 0.00 C ATOM 170 CG ASN A 57 2.850 6.662 6.446 1.00 0.00 C ATOM 171 OD1 ASN A 57 3.449 7.594 6.983 1.00 0.00 O ATOM 172 ND2 ASN A 57 1.576 6.463 6.570 1.00 0.00 N ATOM 0 H ASN A 57 2.367 7.762 3.304 1.00 0.00 H new ATOM 0 HA ASN A 57 4.352 7.417 4.333 1.00 0.00 H new ATOM 0 HB2 ASN A 57 2.878 4.861 5.278 1.00 0.00 H new ATOM 0 HB3 ASN A 57 4.443 5.324 5.916 1.00 0.00 H new ATOM 0 HD21 ASN A 57 1.014 7.097 7.137 1.00 0.00 H new ATOM 0 HD22 ASN A 57 1.135 5.672 6.100 1.00 0.00 H new ATOM 179 N GLN A 58 4.938 6.025 2.036 1.00 0.00 N ATOM 180 CA GLN A 58 5.904 5.353 1.211 1.00 0.00 C ATOM 181 C GLN A 58 5.674 3.824 1.301 1.00 0.00 C ATOM 182 O GLN A 58 6.601 3.022 1.216 1.00 0.00 O ATOM 183 CB GLN A 58 7.311 5.695 1.691 1.00 0.00 C ATOM 184 CG GLN A 58 8.378 5.369 0.644 1.00 0.00 C ATOM 185 CD GLN A 58 9.787 5.651 1.143 1.00 0.00 C ATOM 186 OE1 GLN A 58 10.086 5.293 2.299 1.00 0.00 O ATOM 187 NE2 GLN A 58 10.608 6.115 0.303 1.00 0.00 N ATOM 0 H GLN A 58 4.431 6.794 1.598 1.00 0.00 H new ATOM 0 HA GLN A 58 5.793 5.676 0.176 1.00 0.00 H new ATOM 0 HB2 GLN A 58 7.360 6.755 1.938 1.00 0.00 H new ATOM 0 HB3 GLN A 58 7.524 5.144 2.607 1.00 0.00 H new ATOM 0 HG2 GLN A 58 8.299 4.319 0.363 1.00 0.00 H new ATOM 0 HG3 GLN A 58 8.190 5.955 -0.256 1.00 0.00 H new ATOM 0 HE21 GLN A 58 10.288 6.387 -0.626 1.00 0.00 H new ATOM 0 HE22 GLN A 58 11.591 6.218 0.554 1.00 0.00 H new ATOM 196 N GLY A 59 4.377 3.422 1.418 1.00 0.00 N ATOM 197 CA GLY A 59 4.195 1.978 1.355 1.00 0.00 C ATOM 198 C GLY A 59 4.424 1.474 -0.063 1.00 0.00 C ATOM 199 O GLY A 59 5.118 2.097 -0.878 1.00 0.00 O ATOM 0 H GLY A 59 3.549 4.005 1.541 1.00 0.00 H new ATOM 0 HA2 GLY A 59 4.889 1.488 2.038 1.00 0.00 H new ATOM 0 HA3 GLY A 59 3.188 1.718 1.682 1.00 0.00 H new ATOM 203 N HIS A 60 3.912 0.268 -0.304 1.00 0.00 N ATOM 204 CA HIS A 60 4.183 -0.270 -1.642 1.00 0.00 C ATOM 205 C HIS A 60 2.930 -0.874 -2.208 1.00 0.00 C ATOM 206 O HIS A 60 1.867 -0.839 -1.574 1.00 0.00 O ATOM 207 CB HIS A 60 5.257 -1.366 -1.541 1.00 0.00 C ATOM 208 CG HIS A 60 5.902 -1.647 -2.931 1.00 0.00 C ATOM 209 ND1 HIS A 60 6.359 -2.828 -3.059 1.00 0.00 N ATOM 210 CD2 HIS A 60 6.484 -0.687 -3.629 1.00 0.00 C ATOM 211 CE1 HIS A 60 7.396 -2.671 -3.866 1.00 0.00 C ATOM 212 NE2 HIS A 60 7.501 -1.326 -4.201 1.00 0.00 N ATOM 0 H HIS A 60 3.362 -0.308 0.333 1.00 0.00 H new ATOM 0 HA HIS A 60 4.528 0.536 -2.289 1.00 0.00 H new ATOM 0 HB2 HIS A 60 6.028 -1.060 -0.834 1.00 0.00 H new ATOM 0 HB3 HIS A 60 4.812 -2.281 -1.151 1.00 0.00 H new ATOM 0 HD2 HIS A 60 6.205 0.353 -3.713 1.00 0.00 H new ATOM 0 HE1 HIS A 60 8.052 -3.458 -4.208 1.00 0.00 H new ATOM 0 HE2 HIS A 60 8.227 -0.905 -4.781 1.00 0.00 H new ATOM 221 N CYS A 61 2.996 -1.317 -3.473 1.00 0.00 N ATOM 222 CA CYS A 61 1.725 -1.843 -4.000 1.00 0.00 C ATOM 223 C CYS A 61 2.037 -2.885 -5.097 1.00 0.00 C ATOM 224 O CYS A 61 2.906 -2.664 -5.938 1.00 0.00 O ATOM 225 CB CYS A 61 0.942 -0.732 -4.666 1.00 0.00 C ATOM 226 SG CYS A 61 1.817 0.216 -5.937 1.00 0.00 S ATOM 0 H CYS A 61 3.809 -1.327 -4.089 1.00 0.00 H new ATOM 0 HA CYS A 61 1.156 -2.276 -3.177 1.00 0.00 H new ATOM 0 HB2 CYS A 61 0.049 -1.165 -5.117 1.00 0.00 H new ATOM 0 HB3 CYS A 61 0.606 -0.040 -3.894 1.00 0.00 H new ATOM 0 HG CYS A 61 1.333 -0.078 -7.107 1.00 0.00 H new ATOM 231 N LYS A 62 1.288 -3.981 -5.072 1.00 0.00 N ATOM 232 CA LYS A 62 1.506 -4.951 -6.184 1.00 0.00 C ATOM 233 C LYS A 62 0.225 -5.052 -7.026 1.00 0.00 C ATOM 234 O LYS A 62 -0.870 -5.238 -6.494 1.00 0.00 O ATOM 235 CB LYS A 62 1.776 -6.356 -5.598 1.00 0.00 C ATOM 236 CG LYS A 62 3.065 -6.386 -4.760 1.00 0.00 C ATOM 237 CD LYS A 62 4.282 -6.283 -5.677 1.00 0.00 C ATOM 238 CE LYS A 62 5.552 -6.487 -4.861 1.00 0.00 C ATOM 239 NZ LYS A 62 5.679 -5.403 -3.875 1.00 0.00 N ATOM 0 H LYS A 62 0.584 -4.225 -4.375 1.00 0.00 H new ATOM 0 HA LYS A 62 2.348 -4.612 -6.787 1.00 0.00 H new ATOM 0 HB2 LYS A 62 0.932 -6.660 -4.978 1.00 0.00 H new ATOM 0 HB3 LYS A 62 1.853 -7.080 -6.409 1.00 0.00 H new ATOM 0 HG2 LYS A 62 3.065 -5.562 -4.047 1.00 0.00 H new ATOM 0 HG3 LYS A 62 3.112 -7.308 -4.181 1.00 0.00 H new ATOM 0 HD2 LYS A 62 4.220 -7.032 -6.466 1.00 0.00 H new ATOM 0 HD3 LYS A 62 4.302 -5.308 -6.164 1.00 0.00 H new ATOM 0 HE2 LYS A 62 5.521 -7.452 -4.355 1.00 0.00 H new ATOM 0 HE3 LYS A 62 6.422 -6.499 -5.518 1.00 0.00 H new ATOM 0 HZ1 LYS A 62 6.621 -5.442 -3.435 1.00 0.00 H new ATOM 0 HZ2 LYS A 62 5.557 -4.486 -4.350 1.00 0.00 H new ATOM 0 HZ3 LYS A 62 4.950 -5.513 -3.142 1.00 0.00 H new ATOM 253 N ASP A 63 0.386 -4.989 -8.355 1.00 0.00 N ATOM 254 CA ASP A 63 -0.854 -4.990 -9.161 1.00 0.00 C ATOM 255 C ASP A 63 -1.399 -6.423 -9.219 1.00 0.00 C ATOM 256 O ASP A 63 -0.642 -7.392 -9.087 1.00 0.00 O ATOM 257 CB ASP A 63 -0.474 -4.499 -10.581 1.00 0.00 C ATOM 258 CG ASP A 63 -1.721 -4.563 -11.498 1.00 0.00 C ATOM 259 OD1 ASP A 63 -2.660 -3.815 -11.225 1.00 0.00 O ATOM 260 OD2 ASP A 63 -1.641 -5.340 -12.440 1.00 0.00 O ATOM 0 H ASP A 63 1.270 -4.941 -8.862 1.00 0.00 H new ATOM 0 HA ASP A 63 -1.619 -4.343 -8.732 1.00 0.00 H new ATOM 0 HB2 ASP A 63 -0.094 -3.478 -10.535 1.00 0.00 H new ATOM 0 HB3 ASP A 63 0.324 -5.118 -10.990 1.00 0.00 H new ATOM 264 N GLY A 64 -2.687 -6.551 -9.520 1.00 0.00 N ATOM 265 CA GLY A 64 -3.168 -7.973 -9.607 1.00 0.00 C ATOM 266 C GLY A 64 -4.343 -8.076 -10.564 1.00 0.00 C ATOM 267 O GLY A 64 -5.218 -8.928 -10.434 1.00 0.00 O ATOM 0 H GLY A 64 -3.364 -5.808 -9.693 1.00 0.00 H new ATOM 0 HA2 GLY A 64 -2.357 -8.618 -9.946 1.00 0.00 H new ATOM 0 HA3 GLY A 64 -3.464 -8.325 -8.619 1.00 0.00 H new ATOM 271 N ILE A 65 -4.216 -7.282 -11.650 1.00 0.00 N ATOM 272 CA ILE A 65 -5.333 -7.292 -12.616 1.00 0.00 C ATOM 273 C ILE A 65 -6.659 -7.424 -11.879 1.00 0.00 C ATOM 274 O ILE A 65 -7.689 -7.843 -12.429 1.00 0.00 O ATOM 275 CB ILE A 65 -5.087 -8.506 -13.473 1.00 0.00 C ATOM 276 CG1 ILE A 65 -3.845 -8.263 -14.370 1.00 0.00 C ATOM 277 CG2 ILE A 65 -6.318 -8.786 -14.350 1.00 0.00 C ATOM 278 CD1 ILE A 65 -3.451 -9.577 -15.087 1.00 0.00 C ATOM 0 H ILE A 65 -3.425 -6.676 -11.869 1.00 0.00 H new ATOM 0 HA ILE A 65 -5.384 -6.376 -13.205 1.00 0.00 H new ATOM 0 HB ILE A 65 -4.906 -9.369 -12.832 1.00 0.00 H new ATOM 0 HG12 ILE A 65 -4.062 -7.488 -15.105 1.00 0.00 H new ATOM 0 HG13 ILE A 65 -3.012 -7.904 -13.765 1.00 0.00 H new ATOM 0 HG21 ILE A 65 -6.133 -9.665 -14.967 1.00 0.00 H new ATOM 0 HG22 ILE A 65 -7.185 -8.965 -13.714 1.00 0.00 H new ATOM 0 HG23 ILE A 65 -6.511 -7.926 -14.992 1.00 0.00 H new ATOM 0 HD11 ILE A 65 -2.578 -9.401 -15.716 1.00 0.00 H new ATOM 0 HD12 ILE A 65 -3.216 -10.340 -14.345 1.00 0.00 H new ATOM 0 HD13 ILE A 65 -4.281 -9.917 -15.706 1.00 0.00 H new ATOM 290 N GLY A 66 -6.647 -6.779 -10.764 1.00 0.00 N ATOM 291 CA GLY A 66 -7.912 -6.818 -9.991 1.00 0.00 C ATOM 292 C GLY A 66 -7.648 -6.420 -8.553 1.00 0.00 C ATOM 293 O GLY A 66 -7.428 -7.239 -7.675 1.00 0.00 O ATOM 0 H GLY A 66 -5.870 -6.253 -10.365 1.00 0.00 H new ATOM 0 HA2 GLY A 66 -8.642 -6.142 -10.437 1.00 0.00 H new ATOM 0 HA3 GLY A 66 -8.341 -7.820 -10.028 1.00 0.00 H new ATOM 297 N ASP A 67 -7.679 -5.091 -8.372 1.00 0.00 N ATOM 298 CA ASP A 67 -7.403 -4.597 -6.992 1.00 0.00 C ATOM 299 C ASP A 67 -5.959 -4.879 -6.648 1.00 0.00 C ATOM 300 O ASP A 67 -5.551 -6.058 -6.517 1.00 0.00 O ATOM 301 CB ASP A 67 -8.299 -5.315 -5.950 1.00 0.00 C ATOM 302 CG ASP A 67 -9.802 -5.093 -6.242 1.00 0.00 C ATOM 303 OD1 ASP A 67 -10.295 -5.837 -7.066 1.00 0.00 O ATOM 304 OD2 ASP A 67 -10.343 -4.190 -5.630 1.00 0.00 O ATOM 0 H ASP A 67 -7.872 -4.386 -9.083 1.00 0.00 H new ATOM 0 HA ASP A 67 -7.613 -3.528 -6.964 1.00 0.00 H new ATOM 0 HB2 ASP A 67 -8.081 -6.383 -5.956 1.00 0.00 H new ATOM 0 HB3 ASP A 67 -8.063 -4.947 -4.951 1.00 0.00 H new ATOM 309 N TYR A 68 -5.237 -3.834 -6.438 1.00 0.00 N ATOM 310 CA TYR A 68 -3.843 -4.099 -6.083 1.00 0.00 C ATOM 311 C TYR A 68 -3.793 -4.559 -4.574 1.00 0.00 C ATOM 312 O TYR A 68 -4.810 -4.815 -3.963 1.00 0.00 O ATOM 313 CB TYR A 68 -3.053 -2.800 -6.172 1.00 0.00 C ATOM 314 CG TYR A 68 -3.713 -1.734 -5.282 1.00 0.00 C ATOM 315 CD1 TYR A 68 -4.870 -1.043 -5.724 1.00 0.00 C ATOM 316 CD2 TYR A 68 -3.303 -1.541 -3.964 1.00 0.00 C ATOM 317 CE1 TYR A 68 -5.612 -0.277 -4.813 1.00 0.00 C ATOM 318 CE2 TYR A 68 -4.017 -0.753 -3.095 1.00 0.00 C ATOM 319 CZ TYR A 68 -5.192 -0.137 -3.520 1.00 0.00 C ATOM 320 OH TYR A 68 -5.922 0.627 -2.633 1.00 0.00 O ATOM 0 H TYR A 68 -5.531 -2.859 -6.493 1.00 0.00 H new ATOM 0 HA TYR A 68 -3.432 -4.856 -6.751 1.00 0.00 H new ATOM 0 HB2 TYR A 68 -2.023 -2.966 -5.855 1.00 0.00 H new ATOM 0 HB3 TYR A 68 -3.017 -2.454 -7.205 1.00 0.00 H new ATOM 0 HD1 TYR A 68 -5.178 -1.106 -6.757 1.00 0.00 H new ATOM 0 HD2 TYR A 68 -2.401 -2.023 -3.617 1.00 0.00 H new ATOM 0 HE1 TYR A 68 -6.522 0.206 -5.136 1.00 0.00 H new ATOM 0 HE2 TYR A 68 -3.668 -0.611 -2.083 1.00 0.00 H new ATOM 0 HH TYR A 68 -5.483 0.620 -1.757 1.00 0.00 H new ATOM 330 N THR A 69 -2.589 -4.636 -4.044 1.00 0.00 N ATOM 331 CA THR A 69 -2.540 -4.966 -2.597 1.00 0.00 C ATOM 332 C THR A 69 -1.472 -4.122 -1.940 1.00 0.00 C ATOM 333 O THR A 69 -0.348 -4.020 -2.433 1.00 0.00 O ATOM 334 CB THR A 69 -2.183 -6.454 -2.432 1.00 0.00 C ATOM 335 OG1 THR A 69 -1.228 -6.688 -3.471 1.00 0.00 O ATOM 336 CG2 THR A 69 -3.442 -7.285 -2.599 1.00 0.00 C ATOM 0 H THR A 69 -1.698 -4.494 -4.521 1.00 0.00 H new ATOM 0 HA THR A 69 -3.507 -4.767 -2.135 1.00 0.00 H new ATOM 0 HB THR A 69 -1.776 -6.718 -1.456 1.00 0.00 H new ATOM 0 HG1 THR A 69 -0.937 -7.623 -3.443 1.00 0.00 H new ATOM 0 HG21 THR A 69 -3.199 -8.341 -2.484 1.00 0.00 H new ATOM 0 HG22 THR A 69 -4.172 -6.996 -1.843 1.00 0.00 H new ATOM 0 HG23 THR A 69 -3.861 -7.115 -3.591 1.00 0.00 H new ATOM 344 N CYS A 70 -1.859 -3.531 -0.807 1.00 0.00 N ATOM 345 CA CYS A 70 -0.886 -2.593 -0.222 1.00 0.00 C ATOM 346 C CYS A 70 0.169 -3.385 0.585 1.00 0.00 C ATOM 347 O CYS A 70 -0.186 -4.114 1.521 1.00 0.00 O ATOM 348 CB CYS A 70 -1.585 -1.644 0.717 1.00 0.00 C ATOM 349 SG CYS A 70 -2.593 -0.356 -0.065 1.00 0.00 S ATOM 0 H CYS A 70 -2.743 -3.660 -0.314 1.00 0.00 H new ATOM 0 HA CYS A 70 -0.410 -2.034 -1.027 1.00 0.00 H new ATOM 0 HB2 CYS A 70 -2.224 -2.226 1.381 1.00 0.00 H new ATOM 0 HB3 CYS A 70 -0.833 -1.161 1.341 1.00 0.00 H new ATOM 0 HG CYS A 70 -1.896 0.241 -0.985 1.00 0.00 H new ATOM 354 N THR A 71 1.427 -3.118 0.296 1.00 0.00 N ATOM 355 CA THR A 71 2.423 -3.801 1.163 1.00 0.00 C ATOM 356 C THR A 71 3.050 -2.766 2.082 1.00 0.00 C ATOM 357 O THR A 71 3.788 -1.892 1.632 1.00 0.00 O ATOM 358 CB THR A 71 3.539 -4.399 0.266 1.00 0.00 C ATOM 359 OG1 THR A 71 2.818 -5.262 -0.626 1.00 0.00 O ATOM 360 CG2 THR A 71 4.505 -5.177 1.136 1.00 0.00 C ATOM 0 H THR A 71 1.779 -2.507 -0.441 1.00 0.00 H new ATOM 0 HA THR A 71 1.941 -4.588 1.743 1.00 0.00 H new ATOM 0 HB THR A 71 4.131 -3.659 -0.272 1.00 0.00 H new ATOM 0 HG1 THR A 71 3.446 -5.692 -1.244 1.00 0.00 H new ATOM 0 HG21 THR A 71 5.293 -5.601 0.515 1.00 0.00 H new ATOM 0 HG22 THR A 71 4.946 -4.510 1.876 1.00 0.00 H new ATOM 0 HG23 THR A 71 3.971 -5.980 1.644 1.00 0.00 H new ATOM 368 N CYS A 72 2.718 -2.849 3.371 1.00 0.00 N ATOM 369 CA CYS A 72 3.311 -1.845 4.237 1.00 0.00 C ATOM 370 C CYS A 72 4.703 -2.325 4.713 1.00 0.00 C ATOM 371 O CYS A 72 4.899 -3.514 5.012 1.00 0.00 O ATOM 372 CB CYS A 72 2.429 -1.666 5.471 1.00 0.00 C ATOM 373 SG CYS A 72 0.657 -1.405 5.143 1.00 0.00 S ATOM 0 H CYS A 72 2.100 -3.535 3.804 1.00 0.00 H new ATOM 0 HA CYS A 72 3.402 -0.908 3.687 1.00 0.00 H new ATOM 0 HB2 CYS A 72 2.537 -2.547 6.103 1.00 0.00 H new ATOM 0 HB3 CYS A 72 2.803 -0.816 6.042 1.00 0.00 H new ATOM 0 HG CYS A 72 0.517 -0.600 4.132 1.00 0.00 H new ATOM 378 N ALA A 73 5.626 -1.388 4.826 1.00 0.00 N ATOM 379 CA ALA A 73 6.931 -1.808 5.262 1.00 0.00 C ATOM 380 C ALA A 73 6.896 -2.133 6.761 1.00 0.00 C ATOM 381 O ALA A 73 5.880 -1.921 7.420 1.00 0.00 O ATOM 382 CB ALA A 73 7.938 -0.650 5.071 1.00 0.00 C ATOM 0 H ALA A 73 5.505 -0.393 4.634 1.00 0.00 H new ATOM 0 HA ALA A 73 7.225 -2.682 4.681 1.00 0.00 H new ATOM 0 HB1 ALA A 73 8.926 -0.969 5.402 1.00 0.00 H new ATOM 0 HB2 ALA A 73 7.979 -0.374 4.017 1.00 0.00 H new ATOM 0 HB3 ALA A 73 7.619 0.210 5.659 1.00 0.00 H new ATOM 388 N GLU A 74 7.994 -2.704 7.260 1.00 0.00 N ATOM 389 CA GLU A 74 7.984 -2.945 8.702 1.00 0.00 C ATOM 390 C GLU A 74 7.630 -1.648 9.451 1.00 0.00 C ATOM 391 O GLU A 74 8.242 -0.605 9.212 1.00 0.00 O ATOM 392 CB GLU A 74 9.386 -3.407 9.160 1.00 0.00 C ATOM 393 CG GLU A 74 9.391 -3.882 10.622 1.00 0.00 C ATOM 394 CD GLU A 74 9.343 -2.678 11.598 1.00 0.00 C ATOM 395 OE1 GLU A 74 10.348 -1.989 11.645 1.00 0.00 O ATOM 396 OE2 GLU A 74 8.375 -2.639 12.339 1.00 0.00 O ATOM 0 H GLU A 74 8.828 -2.986 6.745 1.00 0.00 H new ATOM 0 HA GLU A 74 7.243 -3.713 8.922 1.00 0.00 H new ATOM 0 HB2 GLU A 74 9.729 -4.216 8.515 1.00 0.00 H new ATOM 0 HB3 GLU A 74 10.093 -2.586 9.044 1.00 0.00 H new ATOM 0 HG2 GLU A 74 8.535 -4.533 10.799 1.00 0.00 H new ATOM 0 HG3 GLU A 74 10.286 -4.474 10.813 1.00 0.00 H new ATOM 403 N GLY A 75 6.631 -1.725 10.311 1.00 0.00 N ATOM 404 CA GLY A 75 6.365 -0.473 11.072 1.00 0.00 C ATOM 405 C GLY A 75 5.355 0.385 10.334 1.00 0.00 C ATOM 406 O GLY A 75 5.242 1.586 10.541 1.00 0.00 O ATOM 0 H GLY A 75 6.038 -2.532 10.503 1.00 0.00 H new ATOM 0 HA2 GLY A 75 5.989 -0.716 12.066 1.00 0.00 H new ATOM 0 HA3 GLY A 75 7.293 0.082 11.209 1.00 0.00 H new ATOM 410 N PHE A 76 4.635 -0.280 9.444 1.00 0.00 N ATOM 411 CA PHE A 76 3.439 0.428 8.944 1.00 0.00 C ATOM 412 C PHE A 76 2.303 -0.577 8.808 1.00 0.00 C ATOM 413 O PHE A 76 2.538 -1.757 8.503 1.00 0.00 O ATOM 414 CB PHE A 76 3.700 1.022 7.581 1.00 0.00 C ATOM 415 CG PHE A 76 4.802 2.049 7.681 1.00 0.00 C ATOM 416 CD1 PHE A 76 4.518 3.365 8.099 1.00 0.00 C ATOM 417 CD2 PHE A 76 6.147 1.699 7.455 1.00 0.00 C ATOM 418 CE1 PHE A 76 5.552 4.321 8.264 1.00 0.00 C ATOM 419 CE2 PHE A 76 7.186 2.651 7.598 1.00 0.00 C ATOM 420 CZ PHE A 76 6.881 3.962 7.988 1.00 0.00 C ATOM 0 H PHE A 76 4.818 -1.213 9.075 1.00 0.00 H new ATOM 0 HA PHE A 76 3.186 1.225 9.643 1.00 0.00 H new ATOM 0 HB2 PHE A 76 3.982 0.238 6.879 1.00 0.00 H new ATOM 0 HB3 PHE A 76 2.792 1.484 7.194 1.00 0.00 H new ATOM 0 HD1 PHE A 76 3.495 3.650 8.297 1.00 0.00 H new ATOM 0 HD2 PHE A 76 6.391 0.687 7.168 1.00 0.00 H new ATOM 0 HE1 PHE A 76 5.318 5.320 8.600 1.00 0.00 H new ATOM 0 HE2 PHE A 76 8.210 2.367 7.407 1.00 0.00 H new ATOM 0 HZ PHE A 76 7.668 4.696 8.076 1.00 0.00 H new ATOM 430 N GLU A 77 1.088 -0.107 9.062 1.00 0.00 N ATOM 431 CA GLU A 77 -0.013 -1.100 9.040 1.00 0.00 C ATOM 432 C GLU A 77 -1.272 -0.433 8.520 1.00 0.00 C ATOM 433 O GLU A 77 -1.239 0.697 8.069 1.00 0.00 O ATOM 434 CB GLU A 77 -0.332 -1.612 10.454 1.00 0.00 C ATOM 435 CG GLU A 77 0.888 -2.197 11.166 1.00 0.00 C ATOM 436 CD GLU A 77 1.310 -3.532 10.534 1.00 0.00 C ATOM 437 OE1 GLU A 77 0.458 -4.402 10.527 1.00 0.00 O ATOM 438 OE2 GLU A 77 2.499 -3.658 10.345 1.00 0.00 O ATOM 0 H GLU A 77 0.837 0.860 9.269 1.00 0.00 H new ATOM 0 HA GLU A 77 0.302 -1.930 8.408 1.00 0.00 H new ATOM 0 HB2 GLU A 77 -0.735 -0.792 11.049 1.00 0.00 H new ATOM 0 HB3 GLU A 77 -1.110 -2.373 10.392 1.00 0.00 H new ATOM 0 HG2 GLU A 77 1.716 -1.490 11.116 1.00 0.00 H new ATOM 0 HG3 GLU A 77 0.660 -2.347 12.221 1.00 0.00 H new ATOM 445 N GLY A 78 -2.408 -1.114 8.693 1.00 0.00 N ATOM 446 CA GLY A 78 -3.583 -0.487 8.090 1.00 0.00 C ATOM 447 C GLY A 78 -3.598 -0.782 6.589 1.00 0.00 C ATOM 448 O GLY A 78 -2.642 -1.304 6.003 1.00 0.00 O ATOM 0 H GLY A 78 -2.538 -1.997 9.186 1.00 0.00 H new ATOM 0 HA2 GLY A 78 -4.492 -0.867 8.556 1.00 0.00 H new ATOM 0 HA3 GLY A 78 -3.563 0.589 8.261 1.00 0.00 H new ATOM 452 N LYS A 79 -4.734 -0.473 5.995 1.00 0.00 N ATOM 453 CA LYS A 79 -4.773 -0.773 4.553 1.00 0.00 C ATOM 454 C LYS A 79 -3.827 0.155 3.805 1.00 0.00 C ATOM 455 O LYS A 79 -3.181 -0.246 2.845 1.00 0.00 O ATOM 456 CB LYS A 79 -6.196 -0.560 4.010 1.00 0.00 C ATOM 457 CG LYS A 79 -6.347 -1.117 2.601 1.00 0.00 C ATOM 458 CD LYS A 79 -7.788 -0.951 2.123 1.00 0.00 C ATOM 459 CE LYS A 79 -7.908 -1.414 0.652 1.00 0.00 C ATOM 460 NZ LYS A 79 -7.654 -2.861 0.562 1.00 0.00 N ATOM 0 H LYS A 79 -5.565 -0.060 6.418 1.00 0.00 H new ATOM 0 HA LYS A 79 -4.471 -1.810 4.407 1.00 0.00 H new ATOM 0 HB2 LYS A 79 -6.915 -1.043 4.672 1.00 0.00 H new ATOM 0 HB3 LYS A 79 -6.430 0.505 4.008 1.00 0.00 H new ATOM 0 HG2 LYS A 79 -5.669 -0.600 1.922 1.00 0.00 H new ATOM 0 HG3 LYS A 79 -6.070 -2.171 2.587 1.00 0.00 H new ATOM 0 HD2 LYS A 79 -8.459 -1.534 2.753 1.00 0.00 H new ATOM 0 HD3 LYS A 79 -8.093 0.092 2.212 1.00 0.00 H new ATOM 0 HE2 LYS A 79 -8.903 -1.186 0.269 1.00 0.00 H new ATOM 0 HE3 LYS A 79 -7.195 -0.871 0.031 1.00 0.00 H new ATOM 0 HZ1 LYS A 79 -7.963 -3.211 -0.368 1.00 0.00 H new ATOM 0 HZ2 LYS A 79 -6.637 -3.043 0.680 1.00 0.00 H new ATOM 0 HZ3 LYS A 79 -8.183 -3.353 1.310 1.00 0.00 H new ATOM 474 N ASN A 80 -3.771 1.374 4.260 1.00 0.00 N ATOM 475 CA ASN A 80 -2.859 2.301 3.581 1.00 0.00 C ATOM 476 C ASN A 80 -1.430 2.121 4.043 1.00 0.00 C ATOM 477 O ASN A 80 -0.526 2.706 3.473 1.00 0.00 O ATOM 478 CB ASN A 80 -3.251 3.678 3.965 1.00 0.00 C ATOM 479 CG ASN A 80 -4.392 4.161 3.136 1.00 0.00 C ATOM 480 OD1 ASN A 80 -4.472 5.439 3.170 1.00 0.00 O flip ATOM 481 ND2 ASN A 80 -4.946 3.460 2.294 1.00 0.00 N flip ATOM 0 H ASN A 80 -4.301 1.750 5.046 1.00 0.00 H new ATOM 0 HA ASN A 80 -2.920 2.115 2.509 1.00 0.00 H new ATOM 0 HB2 ASN A 80 -3.528 3.700 5.019 1.00 0.00 H new ATOM 0 HB3 ASN A 80 -2.400 4.349 3.845 1.00 0.00 H new ATOM 0 HD21 ASN A 80 -4.840 2.446 2.325 1.00 0.00 H new ATOM 0 HD22 ASN A 80 -5.512 3.892 1.563 1.00 0.00 H new ATOM 488 N CYS A 81 -1.254 1.433 5.181 1.00 0.00 N ATOM 489 CA CYS A 81 0.070 1.602 5.820 1.00 0.00 C ATOM 490 C CYS A 81 0.059 2.960 6.546 1.00 0.00 C ATOM 491 O CYS A 81 1.102 3.509 6.868 1.00 0.00 O ATOM 492 CB CYS A 81 1.203 1.589 4.779 1.00 0.00 C ATOM 493 SG CYS A 81 1.071 0.343 3.488 1.00 0.00 S ATOM 0 H CYS A 81 -1.925 0.818 5.642 1.00 0.00 H new ATOM 0 HA CYS A 81 0.250 0.778 6.511 1.00 0.00 H new ATOM 0 HB2 CYS A 81 1.247 2.570 4.307 1.00 0.00 H new ATOM 0 HB3 CYS A 81 2.149 1.444 5.302 1.00 0.00 H new ATOM 0 HG CYS A 81 0.814 -0.813 4.025 1.00 0.00 H new ATOM 498 N GLU A 82 -1.175 3.471 6.786 1.00 0.00 N ATOM 499 CA GLU A 82 -1.251 4.793 7.463 1.00 0.00 C ATOM 500 C GLU A 82 -0.572 4.724 8.841 1.00 0.00 C ATOM 501 O GLU A 82 0.011 5.698 9.321 1.00 0.00 O ATOM 502 CB GLU A 82 -2.711 5.113 7.708 1.00 0.00 C ATOM 503 CG GLU A 82 -2.881 6.368 8.569 1.00 0.00 C ATOM 504 CD GLU A 82 -4.329 6.849 8.512 1.00 0.00 C ATOM 505 OE1 GLU A 82 -5.119 6.225 9.199 1.00 0.00 O ATOM 506 OE2 GLU A 82 -4.558 7.739 7.723 1.00 0.00 O ATOM 0 H GLU A 82 -2.064 3.033 6.545 1.00 0.00 H new ATOM 0 HA GLU A 82 -0.763 5.541 6.839 1.00 0.00 H new ATOM 0 HB2 GLU A 82 -3.217 5.256 6.753 1.00 0.00 H new ATOM 0 HB3 GLU A 82 -3.191 4.267 8.200 1.00 0.00 H new ATOM 0 HG2 GLU A 82 -2.601 6.152 9.600 1.00 0.00 H new ATOM 0 HG3 GLU A 82 -2.214 7.154 8.216 1.00 0.00 H new ATOM 513 N PHE A 83 -0.634 3.540 9.462 1.00 0.00 N ATOM 514 CA PHE A 83 -0.043 3.503 10.808 1.00 0.00 C ATOM 515 C PHE A 83 1.453 3.404 10.723 1.00 0.00 C ATOM 516 O PHE A 83 2.002 2.957 9.725 1.00 0.00 O ATOM 517 CB PHE A 83 -0.503 2.234 11.541 1.00 0.00 C ATOM 518 CG PHE A 83 -1.918 2.393 12.044 1.00 0.00 C ATOM 519 CD1 PHE A 83 -2.175 3.128 13.210 1.00 0.00 C ATOM 520 CD2 PHE A 83 -2.994 1.722 11.423 1.00 0.00 C ATOM 521 CE1 PHE A 83 -3.448 3.195 13.747 1.00 0.00 C ATOM 522 CE2 PHE A 83 -4.275 1.799 11.950 1.00 0.00 C ATOM 523 CZ PHE A 83 -4.503 2.531 13.126 1.00 0.00 C ATOM 0 H PHE A 83 -1.042 2.676 9.104 1.00 0.00 H new ATOM 0 HA PHE A 83 -0.352 4.411 11.326 1.00 0.00 H new ATOM 0 HB2 PHE A 83 -0.445 1.378 10.869 1.00 0.00 H new ATOM 0 HB3 PHE A 83 0.165 2.029 12.378 1.00 0.00 H new ATOM 0 HD1 PHE A 83 -1.365 3.651 13.697 1.00 0.00 H new ATOM 0 HD2 PHE A 83 -2.818 1.143 10.529 1.00 0.00 H new ATOM 0 HE1 PHE A 83 -3.624 3.763 14.649 1.00 0.00 H new ATOM 0 HE2 PHE A 83 -5.094 1.297 11.457 1.00 0.00 H new ATOM 0 HZ PHE A 83 -5.496 2.579 13.549 1.00 0.00 H new ATOM 533 N SER A 84 2.088 3.763 11.828 1.00 0.00 N ATOM 534 CA SER A 84 3.527 3.467 11.857 1.00 0.00 C ATOM 535 C SER A 84 3.815 2.601 13.095 1.00 0.00 C ATOM 536 O SER A 84 4.831 2.768 13.765 1.00 0.00 O ATOM 537 CB SER A 84 4.311 4.784 11.974 1.00 0.00 C ATOM 538 OG SER A 84 5.705 4.522 11.795 1.00 0.00 O ATOM 0 H SER A 84 1.687 4.217 12.649 1.00 0.00 H new ATOM 0 HA SER A 84 3.825 2.944 10.948 1.00 0.00 H new ATOM 0 HB2 SER A 84 3.964 5.495 11.224 1.00 0.00 H new ATOM 0 HB3 SER A 84 4.137 5.239 12.949 1.00 0.00 H new ATOM 0 HG SER A 84 5.991 3.829 12.426 1.00 0.00 H new ATOM 544 N THR A 85 2.857 1.665 13.392 1.00 0.00 N ATOM 545 CA THR A 85 3.022 0.899 14.661 1.00 0.00 C ATOM 546 C THR A 85 3.518 1.798 15.792 1.00 0.00 C ATOM 547 O THR A 85 3.901 1.323 16.843 1.00 0.00 O ATOM 548 CB THR A 85 4.023 -0.250 14.428 1.00 0.00 C ATOM 549 OG1 THR A 85 5.287 0.405 14.329 1.00 0.00 O ATOM 550 CG2 THR A 85 3.631 -0.933 13.137 1.00 0.00 C ATOM 0 H THR A 85 2.038 1.440 12.827 1.00 0.00 H new ATOM 0 HA THR A 85 2.052 0.498 14.955 1.00 0.00 H new ATOM 0 HB THR A 85 4.046 -1.011 15.208 1.00 0.00 H new ATOM 0 HG1 THR A 85 5.185 1.350 14.566 1.00 0.00 H new ATOM 0 HG21 THR A 85 4.318 -1.755 12.937 1.00 0.00 H new ATOM 0 HG22 THR A 85 2.616 -1.322 13.224 1.00 0.00 H new ATOM 0 HG23 THR A 85 3.675 -0.215 12.318 1.00 0.00 H new ATOM 558 N ARG A 86 3.286 3.066 15.572 1.00 0.00 N ATOM 559 CA ARG A 86 3.629 3.965 16.645 1.00 0.00 C ATOM 560 C ARG A 86 3.030 5.330 16.394 1.00 0.00 C ATOM 561 O ARG A 86 2.438 5.899 17.300 1.00 0.00 O ATOM 562 CB ARG A 86 5.138 4.092 16.760 1.00 0.00 C ATOM 563 CG ARG A 86 5.570 5.062 17.868 1.00 0.00 C ATOM 564 CD ARG A 86 7.088 5.123 17.949 1.00 0.00 C ATOM 565 NE ARG A 86 7.483 6.038 19.010 1.00 0.00 N ATOM 566 CZ ARG A 86 7.666 7.363 18.860 1.00 0.00 C ATOM 567 NH1 ARG A 86 7.518 7.891 17.646 1.00 0.00 N ATOM 568 NH2 ARG A 86 8.012 8.096 19.875 1.00 0.00 N ATOM 569 OXT ARG A 86 3.271 5.833 15.268 1.00 0.00 O ATOM 0 H ARG A 86 2.891 3.479 14.727 1.00 0.00 H new ATOM 0 HA ARG A 86 3.229 3.561 17.575 1.00 0.00 H new ATOM 0 HB2 ARG A 86 5.567 3.109 16.956 1.00 0.00 H new ATOM 0 HB3 ARG A 86 5.543 4.432 15.807 1.00 0.00 H new ATOM 0 HG2 ARG A 86 5.169 6.056 17.669 1.00 0.00 H new ATOM 0 HG3 ARG A 86 5.160 4.739 18.825 1.00 0.00 H new ATOM 0 HD2 ARG A 86 7.492 4.129 18.142 1.00 0.00 H new ATOM 0 HD3 ARG A 86 7.500 5.455 16.996 1.00 0.00 H new ATOM 0 HE ARG A 86 7.633 5.645 19.939 1.00 0.00 H new ATOM 0 HH11 ARG A 86 7.271 7.294 16.857 1.00 0.00 H new ATOM 0 HH12 ARG A 86 7.651 8.892 17.506 1.00 0.00 H new ATOM 0 HH21 ARG A 86 8.146 7.668 20.791 1.00 0.00 H new ATOM 0 HH22 ARG A 86 8.149 9.100 19.756 1.00 0.00 H new TER 583 ARG A 86 HETATM 584 O OH A 87 0.524 -5.427 -10.979 1.00 0.00 O