USER MOD reduce.3.24.130724 H: found=0, std=0, add=291, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 287 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 ALA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 SER OG : rot 180:sc= 0.292 USER MOD Single : A 8 HIS : no HD1:sc= 0 X(o=0,f=-0.041) USER MOD Single : A 10 HIS : no HD1:sc=-0.00455 X(o=-0.0046,f=-0.22) USER MOD Single : A 14 SER OG : rot 87:sc= 0.892 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 SER OG : rot 55:sc= 0.082 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 25 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 ASN : amide:sc= -0.121 X(o=-0.12,f=0) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 THR OG1 : rot 61:sc= -0.111 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -0.668 6.471 1.249 1.00 0.00 N ATOM 2 CA ALA A 1 -1.630 5.587 1.895 1.00 0.00 C ATOM 3 C ALA A 1 -1.807 4.296 1.103 1.00 0.00 C ATOM 4 O ALA A 1 -2.807 4.115 0.408 1.00 0.00 O ATOM 5 CB ALA A 1 -2.967 6.293 2.062 1.00 0.00 C ATOM 0 H1 ALA A 1 -0.567 7.342 1.809 1.00 0.00 H new ATOM 0 H2 ALA A 1 0.253 5.993 1.183 1.00 0.00 H new ATOM 0 H3 ALA A 1 -1.003 6.710 0.294 1.00 0.00 H new ATOM 0 HA ALA A 1 -1.243 5.328 2.881 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -3.676 5.621 2.546 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -2.834 7.183 2.677 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -3.351 6.582 1.083 1.00 0.00 H new ATOM 11 N ALA A 2 -0.831 3.401 1.213 1.00 0.00 N ATOM 12 CA ALA A 2 -0.880 2.126 0.508 1.00 0.00 C ATOM 13 C ALA A 2 -2.072 1.292 0.964 1.00 0.00 C ATOM 14 O ALA A 2 -2.100 0.793 2.089 1.00 0.00 O ATOM 15 CB ALA A 2 0.416 1.357 0.718 1.00 0.00 C ATOM 0 H ALA A 2 0.004 3.535 1.784 1.00 0.00 H new ATOM 0 HA ALA A 2 -1.000 2.331 -0.556 1.00 0.00 H new ATOM 0 HB1 ALA A 2 0.366 0.407 0.186 1.00 0.00 H new ATOM 0 HB2 ALA A 2 1.252 1.943 0.336 1.00 0.00 H new ATOM 0 HB3 ALA A 2 0.560 1.170 1.782 1.00 0.00 H new ATOM 21 N CYS A 3 -3.057 1.146 0.084 1.00 0.00 N ATOM 22 CA CYS A 3 -4.254 0.374 0.395 1.00 0.00 C ATOM 23 C CYS A 3 -4.203 -1.000 -0.268 1.00 0.00 C ATOM 24 O CYS A 3 -4.067 -1.107 -1.487 1.00 0.00 O ATOM 25 CB CYS A 3 -5.505 1.127 -0.060 1.00 0.00 C ATOM 26 SG CYS A 3 -7.036 0.143 0.023 1.00 0.00 S ATOM 0 H CYS A 3 -3.050 1.553 -0.851 1.00 0.00 H new ATOM 0 HA CYS A 3 -4.296 0.235 1.475 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -5.624 2.018 0.557 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -5.359 1.466 -1.085 1.00 0.00 H new ATOM 31 N SER A 4 -4.314 -2.047 0.543 1.00 0.00 N ATOM 32 CA SER A 4 -4.278 -3.414 0.035 1.00 0.00 C ATOM 33 C SER A 4 -4.540 -4.416 1.155 1.00 0.00 C ATOM 34 O SER A 4 -4.932 -4.040 2.260 1.00 0.00 O ATOM 35 CB SER A 4 -2.924 -3.702 -0.616 1.00 0.00 C ATOM 36 OG SER A 4 -2.969 -4.896 -1.379 1.00 0.00 O ATOM 0 H SER A 4 -4.430 -1.975 1.554 1.00 0.00 H new ATOM 0 HA SER A 4 -5.063 -3.519 -0.714 1.00 0.00 H new ATOM 0 HB2 SER A 4 -2.640 -2.867 -1.257 1.00 0.00 H new ATOM 0 HB3 SER A 4 -2.157 -3.787 0.154 1.00 0.00 H new ATOM 0 HG SER A 4 -2.092 -5.057 -1.786 1.00 0.00 H new ATOM 42 N ASP A 5 -4.322 -5.693 0.860 1.00 0.00 N ATOM 43 CA ASP A 5 -4.534 -6.751 1.842 1.00 0.00 C ATOM 44 C ASP A 5 -3.232 -7.095 2.559 1.00 0.00 C ATOM 45 O ASP A 5 -2.189 -7.260 1.926 1.00 0.00 O ATOM 46 CB ASP A 5 -5.102 -7.998 1.163 1.00 0.00 C ATOM 47 CG ASP A 5 -6.187 -7.667 0.157 1.00 0.00 C ATOM 48 OD1 ASP A 5 -5.844 -7.231 -0.962 1.00 0.00 O ATOM 49 OD2 ASP A 5 -7.378 -7.843 0.488 1.00 0.00 O ATOM 0 H ASP A 5 -3.999 -6.021 -0.050 1.00 0.00 H new ATOM 0 HA ASP A 5 -5.250 -6.391 2.581 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -4.296 -8.533 0.661 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -5.506 -8.669 1.921 1.00 0.00 H new ATOM 54 N ARG A 6 -3.301 -7.201 3.882 1.00 0.00 N ATOM 55 CA ARG A 6 -2.128 -7.523 4.685 1.00 0.00 C ATOM 56 C ARG A 6 -2.328 -8.835 5.437 1.00 0.00 C ATOM 57 O ARG A 6 -1.365 -9.529 5.761 1.00 0.00 O ATOM 58 CB ARG A 6 -1.836 -6.394 5.675 1.00 0.00 C ATOM 59 CG ARG A 6 -3.082 -5.668 6.155 1.00 0.00 C ATOM 60 CD ARG A 6 -3.446 -4.516 5.232 1.00 0.00 C ATOM 61 NE ARG A 6 -2.682 -3.309 5.535 1.00 0.00 N ATOM 62 CZ ARG A 6 -2.500 -2.317 4.670 1.00 0.00 C ATOM 63 NH1 ARG A 6 -3.025 -2.389 3.454 1.00 0.00 N ATOM 64 NH2 ARG A 6 -1.792 -1.251 5.020 1.00 0.00 N ATOM 0 H ARG A 6 -4.157 -7.069 4.420 1.00 0.00 H new ATOM 0 HA ARG A 6 -1.278 -7.636 4.012 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -1.310 -6.805 6.537 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -1.165 -5.675 5.205 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -3.915 -6.369 6.209 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -2.918 -5.289 7.164 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -3.265 -4.809 4.198 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -4.511 -4.303 5.321 1.00 0.00 H new ATOM 0 HE ARG A 6 -2.265 -3.223 6.462 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -3.570 -3.207 3.181 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -2.884 -1.626 2.792 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -1.387 -1.192 5.954 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -1.653 -0.490 4.355 1.00 0.00 H new ATOM 78 N ALA A 7 -3.585 -9.168 5.712 1.00 0.00 N ATOM 79 CA ALA A 7 -3.911 -10.397 6.424 1.00 0.00 C ATOM 80 C ALA A 7 -3.245 -11.604 5.771 1.00 0.00 C ATOM 81 O ALA A 7 -2.664 -11.496 4.691 1.00 0.00 O ATOM 82 CB ALA A 7 -5.419 -10.591 6.480 1.00 0.00 C ATOM 0 H ALA A 7 -4.394 -8.604 5.452 1.00 0.00 H new ATOM 0 HA ALA A 7 -3.529 -10.310 7.441 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -5.648 -11.513 7.015 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -5.875 -9.748 6.999 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -5.816 -10.651 5.467 1.00 0.00 H new ATOM 88 N HIS A 8 -3.332 -12.753 6.434 1.00 0.00 N ATOM 89 CA HIS A 8 -2.737 -13.980 5.918 1.00 0.00 C ATOM 90 C HIS A 8 -3.184 -14.238 4.482 1.00 0.00 C ATOM 91 O HIS A 8 -2.459 -14.846 3.695 1.00 0.00 O ATOM 92 CB HIS A 8 -3.116 -15.168 6.803 1.00 0.00 C ATOM 93 CG HIS A 8 -2.144 -15.421 7.914 1.00 0.00 C ATOM 94 ND1 HIS A 8 -0.835 -15.796 7.697 1.00 0.00 N ATOM 95 CD2 HIS A 8 -2.296 -15.351 9.257 1.00 0.00 C ATOM 96 CE1 HIS A 8 -0.224 -15.947 8.858 1.00 0.00 C ATOM 97 NE2 HIS A 8 -1.089 -15.682 9.821 1.00 0.00 N ATOM 0 H HIS A 8 -3.809 -12.860 7.329 1.00 0.00 H new ATOM 0 HA HIS A 8 -1.654 -13.861 5.928 1.00 0.00 H new ATOM 0 HB2 HIS A 8 -4.104 -14.993 7.229 1.00 0.00 H new ATOM 0 HB3 HIS A 8 -3.189 -16.063 6.185 1.00 0.00 H new ATOM 0 HD2 HIS A 8 -3.199 -15.084 9.786 1.00 0.00 H new ATOM 0 HE1 HIS A 8 0.807 -16.238 8.997 1.00 0.00 H new ATOM 0 HE2 HIS A 8 -0.892 -15.718 10.821 1.00 0.00 H new ATOM 105 N GLY A 9 -4.383 -13.771 4.147 1.00 0.00 N ATOM 106 CA GLY A 9 -4.906 -13.962 2.807 1.00 0.00 C ATOM 107 C GLY A 9 -6.297 -14.564 2.807 1.00 0.00 C ATOM 108 O GLY A 9 -7.268 -13.902 2.439 1.00 0.00 O ATOM 0 H GLY A 9 -5.001 -13.264 4.780 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -4.929 -13.003 2.289 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -4.233 -14.611 2.247 1.00 0.00 H new ATOM 112 N HIS A 10 -6.394 -15.824 3.220 1.00 0.00 N ATOM 113 CA HIS A 10 -7.678 -16.516 3.266 1.00 0.00 C ATOM 114 C HIS A 10 -8.566 -15.942 4.365 1.00 0.00 C ATOM 115 O HIS A 10 -9.763 -16.224 4.420 1.00 0.00 O ATOM 116 CB HIS A 10 -7.465 -18.013 3.495 1.00 0.00 C ATOM 117 CG HIS A 10 -7.052 -18.755 2.262 1.00 0.00 C ATOM 118 ND1 HIS A 10 -6.337 -18.173 1.237 1.00 0.00 N ATOM 119 CD2 HIS A 10 -7.256 -20.041 1.893 1.00 0.00 C ATOM 120 CE1 HIS A 10 -6.120 -19.068 0.290 1.00 0.00 C ATOM 121 NE2 HIS A 10 -6.667 -20.211 0.664 1.00 0.00 N ATOM 0 H HIS A 10 -5.600 -16.386 3.527 1.00 0.00 H new ATOM 0 HA HIS A 10 -8.177 -16.369 2.308 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -6.704 -18.150 4.263 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -8.388 -18.448 3.879 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -7.784 -20.794 2.460 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -5.586 -18.895 -0.633 1.00 0.00 H new ATOM 0 HE2 HIS A 10 -6.654 -21.078 0.127 1.00 0.00 H new ATOM 129 N ILE A 11 -7.972 -15.135 5.238 1.00 0.00 N ATOM 130 CA ILE A 11 -8.710 -14.522 6.335 1.00 0.00 C ATOM 131 C ILE A 11 -9.725 -13.509 5.816 1.00 0.00 C ATOM 132 O ILE A 11 -10.863 -13.459 6.284 1.00 0.00 O ATOM 133 CB ILE A 11 -7.763 -13.820 7.328 1.00 0.00 C ATOM 134 CG1 ILE A 11 -6.816 -14.837 7.968 1.00 0.00 C ATOM 135 CG2 ILE A 11 -8.563 -13.088 8.395 1.00 0.00 C ATOM 136 CD1 ILE A 11 -7.320 -15.388 9.283 1.00 0.00 C ATOM 0 H ILE A 11 -6.982 -14.891 5.207 1.00 0.00 H new ATOM 0 HA ILE A 11 -9.234 -15.326 6.851 1.00 0.00 H new ATOM 0 HB ILE A 11 -7.166 -13.088 6.784 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -6.659 -15.663 7.274 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -5.846 -14.367 8.128 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -7.880 -12.597 9.089 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -9.200 -12.340 7.923 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -9.182 -13.801 8.939 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -6.598 -16.102 9.679 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -7.450 -14.572 9.994 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -8.276 -15.887 9.126 1.00 0.00 H new ATOM 148 N CYS A 12 -9.307 -12.705 4.845 1.00 0.00 N ATOM 149 CA CYS A 12 -10.179 -11.694 4.260 1.00 0.00 C ATOM 150 C CYS A 12 -11.294 -12.343 3.444 1.00 0.00 C ATOM 151 O CYS A 12 -12.455 -11.948 3.539 1.00 0.00 O ATOM 152 CB CYS A 12 -9.371 -10.744 3.374 1.00 0.00 C ATOM 153 SG CYS A 12 -7.820 -10.160 4.131 1.00 0.00 S ATOM 0 H CYS A 12 -8.369 -12.734 4.446 1.00 0.00 H new ATOM 0 HA CYS A 12 -10.631 -11.126 5.073 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -9.138 -11.249 2.437 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -9.989 -9.881 3.126 1.00 0.00 H new ATOM 158 N GLU A 13 -10.930 -13.341 2.645 1.00 0.00 N ATOM 159 CA GLU A 13 -11.899 -14.044 1.813 1.00 0.00 C ATOM 160 C GLU A 13 -12.857 -14.867 2.670 1.00 0.00 C ATOM 161 O GLU A 13 -14.068 -14.859 2.449 1.00 0.00 O ATOM 162 CB GLU A 13 -11.182 -14.954 0.813 1.00 0.00 C ATOM 163 CG GLU A 13 -11.925 -15.119 -0.501 1.00 0.00 C ATOM 164 CD GLU A 13 -12.304 -16.561 -0.780 1.00 0.00 C ATOM 165 OE1 GLU A 13 -12.864 -17.214 0.126 1.00 0.00 O ATOM 166 OE2 GLU A 13 -12.041 -17.036 -1.904 1.00 0.00 O ATOM 0 H GLU A 13 -9.972 -13.680 2.556 1.00 0.00 H new ATOM 0 HA GLU A 13 -12.477 -13.299 1.266 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -10.191 -14.548 0.612 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -11.039 -15.935 1.265 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -12.827 -14.507 -0.483 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -11.303 -14.747 -1.315 1.00 0.00 H new ATOM 173 N SER A 14 -12.305 -15.576 3.649 1.00 0.00 N ATOM 174 CA SER A 14 -13.108 -16.408 4.537 1.00 0.00 C ATOM 175 C SER A 14 -14.182 -15.579 5.234 1.00 0.00 C ATOM 176 O SER A 14 -15.299 -16.048 5.456 1.00 0.00 O ATOM 177 CB SER A 14 -12.217 -17.088 5.578 1.00 0.00 C ATOM 178 OG SER A 14 -11.506 -18.174 5.010 1.00 0.00 O ATOM 0 H SER A 14 -11.305 -15.591 3.847 1.00 0.00 H new ATOM 0 HA SER A 14 -13.598 -17.172 3.934 1.00 0.00 H new ATOM 0 HB2 SER A 14 -11.513 -16.363 5.988 1.00 0.00 H new ATOM 0 HB3 SER A 14 -12.828 -17.444 6.408 1.00 0.00 H new ATOM 0 HG SER A 14 -10.669 -17.848 4.618 1.00 0.00 H new ATOM 184 N PHE A 15 -13.836 -14.342 5.577 1.00 0.00 N ATOM 185 CA PHE A 15 -14.769 -13.446 6.250 1.00 0.00 C ATOM 186 C PHE A 15 -14.905 -12.131 5.489 1.00 0.00 C ATOM 187 O PHE A 15 -14.910 -11.053 6.085 1.00 0.00 O ATOM 188 CB PHE A 15 -14.305 -13.175 7.683 1.00 0.00 C ATOM 189 CG PHE A 15 -14.111 -14.422 8.497 1.00 0.00 C ATOM 190 CD1 PHE A 15 -15.201 -15.114 8.999 1.00 0.00 C ATOM 191 CD2 PHE A 15 -12.838 -14.903 8.759 1.00 0.00 C ATOM 192 CE1 PHE A 15 -15.025 -16.262 9.749 1.00 0.00 C ATOM 193 CE2 PHE A 15 -12.656 -16.050 9.508 1.00 0.00 C ATOM 194 CZ PHE A 15 -13.751 -16.731 10.002 1.00 0.00 C ATOM 0 H PHE A 15 -12.916 -13.938 5.400 1.00 0.00 H new ATOM 0 HA PHE A 15 -15.745 -13.931 6.278 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -13.367 -12.620 7.654 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -15.037 -12.537 8.179 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -16.200 -14.753 8.802 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -11.978 -14.375 8.373 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -15.883 -16.791 10.137 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -11.659 -16.413 9.707 1.00 0.00 H new ATOM 0 HZ PHE A 15 -13.611 -17.629 10.585 1.00 0.00 H new ATOM 204 N LYS A 16 -15.014 -12.227 4.169 1.00 0.00 N ATOM 205 CA LYS A 16 -15.150 -11.046 3.324 1.00 0.00 C ATOM 206 C LYS A 16 -16.534 -10.424 3.477 1.00 0.00 C ATOM 207 O LYS A 16 -16.692 -9.207 3.379 1.00 0.00 O ATOM 208 CB LYS A 16 -14.903 -11.411 1.858 1.00 0.00 C ATOM 209 CG LYS A 16 -15.786 -12.540 1.355 1.00 0.00 C ATOM 210 CD LYS A 16 -16.586 -12.120 0.134 1.00 0.00 C ATOM 211 CE LYS A 16 -17.973 -11.626 0.519 1.00 0.00 C ATOM 212 NZ LYS A 16 -18.950 -11.798 -0.591 1.00 0.00 N ATOM 0 H LYS A 16 -15.011 -13.111 3.660 1.00 0.00 H new ATOM 0 HA LYS A 16 -14.405 -10.316 3.641 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -15.068 -10.529 1.240 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -13.858 -11.696 1.734 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -15.168 -13.403 1.107 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -16.466 -12.852 2.147 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -16.053 -11.332 -0.398 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -16.676 -12.963 -0.551 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -18.321 -12.170 1.397 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -17.920 -10.573 0.796 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -19.883 -11.450 -0.290 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -18.631 -11.259 -1.421 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -19.020 -12.806 -0.839 1.00 0.00 H new ATOM 226 N SER A 17 -17.533 -11.267 3.720 1.00 0.00 N ATOM 227 CA SER A 17 -18.904 -10.799 3.884 1.00 0.00 C ATOM 228 C SER A 17 -19.101 -10.164 5.258 1.00 0.00 C ATOM 229 O SER A 17 -20.144 -9.575 5.538 1.00 0.00 O ATOM 230 CB SER A 17 -19.886 -11.958 3.701 1.00 0.00 C ATOM 231 OG SER A 17 -19.298 -13.190 4.082 1.00 0.00 O ATOM 0 H SER A 17 -17.418 -12.277 3.808 1.00 0.00 H new ATOM 0 HA SER A 17 -19.097 -10.044 3.122 1.00 0.00 H new ATOM 0 HB2 SER A 17 -20.780 -11.779 4.298 1.00 0.00 H new ATOM 0 HB3 SER A 17 -20.203 -12.009 2.659 1.00 0.00 H new ATOM 0 HG SER A 17 -18.966 -13.123 5.002 1.00 0.00 H new ATOM 237 N PHE A 18 -18.089 -10.289 6.110 1.00 0.00 N ATOM 238 CA PHE A 18 -18.149 -9.729 7.455 1.00 0.00 C ATOM 239 C PHE A 18 -17.416 -8.392 7.521 1.00 0.00 C ATOM 240 O PHE A 18 -17.237 -7.821 8.597 1.00 0.00 O ATOM 241 CB PHE A 18 -17.543 -10.706 8.465 1.00 0.00 C ATOM 242 CG PHE A 18 -18.231 -12.040 8.495 1.00 0.00 C ATOM 243 CD1 PHE A 18 -17.981 -12.986 7.514 1.00 0.00 C ATOM 244 CD2 PHE A 18 -19.128 -12.349 9.505 1.00 0.00 C ATOM 245 CE1 PHE A 18 -18.612 -14.215 7.539 1.00 0.00 C ATOM 246 CE2 PHE A 18 -19.762 -13.577 9.536 1.00 0.00 C ATOM 247 CZ PHE A 18 -19.505 -14.511 8.551 1.00 0.00 C ATOM 0 H PHE A 18 -17.218 -10.773 5.893 1.00 0.00 H new ATOM 0 HA PHE A 18 -19.197 -9.562 7.705 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -16.490 -10.855 8.228 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -17.586 -10.261 9.459 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -17.284 -12.760 6.720 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -19.334 -11.622 10.277 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -18.407 -14.943 6.768 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -20.458 -13.806 10.330 1.00 0.00 H new ATOM 0 HZ PHE A 18 -20.001 -15.470 8.572 1.00 0.00 H new ATOM 257 N CYS A 19 -16.994 -7.898 6.362 1.00 0.00 N ATOM 258 CA CYS A 19 -16.279 -6.630 6.285 1.00 0.00 C ATOM 259 C CYS A 19 -17.142 -5.487 6.812 1.00 0.00 C ATOM 260 O CYS A 19 -16.643 -4.560 7.450 1.00 0.00 O ATOM 261 CB CYS A 19 -15.859 -6.343 4.842 1.00 0.00 C ATOM 262 SG CYS A 19 -14.218 -6.998 4.401 1.00 0.00 S ATOM 0 H CYS A 19 -17.135 -8.357 5.462 1.00 0.00 H new ATOM 0 HA CYS A 19 -15.387 -6.706 6.907 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -16.602 -6.769 4.167 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -15.863 -5.265 4.681 1.00 0.00 H new ATOM 267 N LYS A 20 -18.441 -5.560 6.541 1.00 0.00 N ATOM 268 CA LYS A 20 -19.375 -4.534 6.988 1.00 0.00 C ATOM 269 C LYS A 20 -20.017 -4.924 8.316 1.00 0.00 C ATOM 270 O LYS A 20 -21.075 -4.410 8.679 1.00 0.00 O ATOM 271 CB LYS A 20 -20.460 -4.308 5.932 1.00 0.00 C ATOM 272 CG LYS A 20 -21.220 -5.569 5.561 1.00 0.00 C ATOM 273 CD LYS A 20 -21.357 -5.714 4.055 1.00 0.00 C ATOM 274 CE LYS A 20 -22.538 -4.917 3.523 1.00 0.00 C ATOM 275 NZ LYS A 20 -23.281 -5.661 2.469 1.00 0.00 N ATOM 0 H LYS A 20 -18.871 -6.320 6.013 1.00 0.00 H new ATOM 0 HA LYS A 20 -18.818 -3.608 7.132 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -21.166 -3.564 6.302 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -20.001 -3.893 5.035 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -20.703 -6.439 5.966 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -22.210 -5.546 6.017 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -20.441 -5.376 3.571 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -21.482 -6.766 3.800 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -23.214 -4.679 4.344 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -22.183 -3.970 3.117 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -24.078 -5.084 2.133 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -22.643 -5.867 1.674 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -23.642 -6.553 2.863 1.00 0.00 H new ATOM 289 N ASP A 21 -19.370 -5.834 9.036 1.00 0.00 N ATOM 290 CA ASP A 21 -19.877 -6.290 10.325 1.00 0.00 C ATOM 291 C ASP A 21 -19.711 -5.209 11.388 1.00 0.00 C ATOM 292 O ASP A 21 -18.635 -4.630 11.537 1.00 0.00 O ATOM 293 CB ASP A 21 -19.152 -7.565 10.760 1.00 0.00 C ATOM 294 CG ASP A 21 -19.864 -8.279 11.892 1.00 0.00 C ATOM 295 OD1 ASP A 21 -20.945 -8.853 11.644 1.00 0.00 O ATOM 296 OD2 ASP A 21 -19.339 -8.264 13.025 1.00 0.00 O ATOM 0 H ASP A 21 -18.494 -6.270 8.749 1.00 0.00 H new ATOM 0 HA ASP A 21 -20.940 -6.505 10.214 1.00 0.00 H new ATOM 0 HB2 ASP A 21 -19.065 -8.239 9.907 1.00 0.00 H new ATOM 0 HB3 ASP A 21 -18.139 -7.314 11.073 1.00 0.00 H new ATOM 301 N SER A 22 -20.785 -4.940 12.124 1.00 0.00 N ATOM 302 CA SER A 22 -20.761 -3.924 13.170 1.00 0.00 C ATOM 303 C SER A 22 -20.135 -4.476 14.448 1.00 0.00 C ATOM 304 O SER A 22 -20.746 -4.442 15.515 1.00 0.00 O ATOM 305 CB SER A 22 -22.178 -3.423 13.457 1.00 0.00 C ATOM 306 OG SER A 22 -22.535 -2.373 12.576 1.00 0.00 O ATOM 0 H SER A 22 -21.683 -5.412 12.015 1.00 0.00 H new ATOM 0 HA SER A 22 -20.153 -3.090 12.819 1.00 0.00 H new ATOM 0 HB2 SER A 22 -22.886 -4.245 13.354 1.00 0.00 H new ATOM 0 HB3 SER A 22 -22.242 -3.075 14.488 1.00 0.00 H new ATOM 0 HG SER A 22 -23.445 -2.071 12.778 1.00 0.00 H new ATOM 312 N GLY A 23 -18.912 -4.983 14.329 1.00 0.00 N ATOM 313 CA GLY A 23 -18.223 -5.535 15.481 1.00 0.00 C ATOM 314 C GLY A 23 -16.722 -5.596 15.284 1.00 0.00 C ATOM 315 O GLY A 23 -16.203 -5.133 14.268 1.00 0.00 O ATOM 0 H GLY A 23 -18.386 -5.021 13.456 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -18.447 -4.929 16.359 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -18.601 -6.538 15.681 1.00 0.00 H new ATOM 319 N ARG A 24 -16.021 -6.168 16.259 1.00 0.00 N ATOM 320 CA ARG A 24 -14.570 -6.286 16.189 1.00 0.00 C ATOM 321 C ARG A 24 -14.142 -6.971 14.894 1.00 0.00 C ATOM 322 O ARG A 24 -13.233 -6.509 14.207 1.00 0.00 O ATOM 323 CB ARG A 24 -14.042 -7.069 17.392 1.00 0.00 C ATOM 324 CG ARG A 24 -14.503 -6.514 18.730 1.00 0.00 C ATOM 325 CD ARG A 24 -13.324 -6.188 19.633 1.00 0.00 C ATOM 326 NE ARG A 24 -12.597 -5.005 19.180 1.00 0.00 N ATOM 327 CZ ARG A 24 -11.466 -4.581 19.732 1.00 0.00 C ATOM 328 NH1 ARG A 24 -10.935 -5.239 20.753 1.00 0.00 N ATOM 329 NH2 ARG A 24 -10.863 -3.496 19.263 1.00 0.00 N ATOM 0 H ARG A 24 -16.435 -6.557 17.106 1.00 0.00 H new ATOM 0 HA ARG A 24 -14.148 -5.281 16.205 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -14.364 -8.107 17.309 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -12.952 -7.070 17.365 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -15.098 -5.615 18.567 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -15.150 -7.239 19.223 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -13.681 -6.027 20.650 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -12.645 -7.040 19.665 1.00 0.00 H new ATOM 0 HE ARG A 24 -12.979 -4.475 18.396 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -11.395 -6.073 21.117 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -10.066 -4.911 21.175 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -11.268 -2.987 18.478 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -9.994 -3.171 19.688 1.00 0.00 H new ATOM 343 N ASN A 25 -14.803 -8.078 14.570 1.00 0.00 N ATOM 344 CA ASN A 25 -14.491 -8.828 13.359 1.00 0.00 C ATOM 345 C ASN A 25 -14.491 -7.914 12.138 1.00 0.00 C ATOM 346 O ASN A 25 -13.631 -8.026 11.265 1.00 0.00 O ATOM 347 CB ASN A 25 -15.499 -9.961 13.162 1.00 0.00 C ATOM 348 CG ASN A 25 -15.058 -11.250 13.828 1.00 0.00 C ATOM 349 OD1 ASN A 25 -15.237 -11.432 15.032 1.00 0.00 O ATOM 350 ND2 ASN A 25 -14.477 -12.152 13.045 1.00 0.00 N ATOM 0 H ASN A 25 -15.558 -8.475 15.129 1.00 0.00 H new ATOM 0 HA ASN A 25 -13.494 -9.254 13.472 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -16.465 -9.658 13.566 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -15.641 -10.136 12.096 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -14.159 -13.038 13.437 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -14.349 -11.958 12.052 1.00 0.00 H new ATOM 357 N GLY A 26 -15.462 -7.007 12.084 1.00 0.00 N ATOM 358 CA GLY A 26 -15.555 -6.086 10.966 1.00 0.00 C ATOM 359 C GLY A 26 -14.402 -5.103 10.926 1.00 0.00 C ATOM 360 O GLY A 26 -13.774 -4.913 9.885 1.00 0.00 O ATOM 0 H GLY A 26 -16.185 -6.894 12.794 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -15.578 -6.652 10.035 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -16.494 -5.537 11.029 1.00 0.00 H new ATOM 364 N VAL A 27 -14.124 -4.474 12.064 1.00 0.00 N ATOM 365 CA VAL A 27 -13.039 -3.504 12.155 1.00 0.00 C ATOM 366 C VAL A 27 -11.703 -4.138 11.785 1.00 0.00 C ATOM 367 O VAL A 27 -10.929 -3.575 11.011 1.00 0.00 O ATOM 368 CB VAL A 27 -12.937 -2.908 13.572 1.00 0.00 C ATOM 369 CG1 VAL A 27 -11.842 -1.854 13.630 1.00 0.00 C ATOM 370 CG2 VAL A 27 -14.274 -2.323 14.001 1.00 0.00 C ATOM 0 H VAL A 27 -14.635 -4.619 12.935 1.00 0.00 H new ATOM 0 HA VAL A 27 -13.267 -2.706 11.448 1.00 0.00 H new ATOM 0 HB VAL A 27 -12.676 -3.707 14.266 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -11.785 -1.444 14.638 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -10.886 -2.308 13.368 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -12.069 -1.054 12.926 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -14.184 -1.906 15.004 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -14.566 -1.536 13.306 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -15.031 -3.107 14.001 1.00 0.00 H new ATOM 380 N LYS A 28 -11.437 -5.314 12.343 1.00 0.00 N ATOM 381 CA LYS A 28 -10.195 -6.028 12.071 1.00 0.00 C ATOM 382 C LYS A 28 -10.119 -6.450 10.607 1.00 0.00 C ATOM 383 O LYS A 28 -9.032 -6.638 10.060 1.00 0.00 O ATOM 384 CB LYS A 28 -10.081 -7.258 12.974 1.00 0.00 C ATOM 385 CG LYS A 28 -9.903 -6.919 14.444 1.00 0.00 C ATOM 386 CD LYS A 28 -10.471 -8.007 15.340 1.00 0.00 C ATOM 387 CE LYS A 28 -9.384 -8.953 15.826 1.00 0.00 C ATOM 388 NZ LYS A 28 -9.538 -10.317 15.250 1.00 0.00 N ATOM 0 H LYS A 28 -12.066 -5.793 12.987 1.00 0.00 H new ATOM 0 HA LYS A 28 -9.365 -5.354 12.280 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -10.976 -7.869 12.856 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -9.236 -7.863 12.644 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -8.844 -6.784 14.661 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -10.397 -5.972 14.662 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -10.968 -7.552 16.197 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -11.228 -8.571 14.795 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -8.407 -8.553 15.556 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -9.414 -9.013 16.914 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -8.778 -10.932 15.605 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -10.460 -10.709 15.529 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -9.484 -10.264 14.213 1.00 0.00 H new ATOM 402 N LEU A 29 -11.280 -6.596 9.978 1.00 0.00 N ATOM 403 CA LEU A 29 -11.345 -6.994 8.576 1.00 0.00 C ATOM 404 C LEU A 29 -10.948 -5.839 7.662 1.00 0.00 C ATOM 405 O LEU A 29 -10.160 -6.012 6.733 1.00 0.00 O ATOM 406 CB LEU A 29 -12.754 -7.474 8.226 1.00 0.00 C ATOM 407 CG LEU A 29 -13.055 -8.944 8.519 1.00 0.00 C ATOM 408 CD1 LEU A 29 -14.553 -9.203 8.472 1.00 0.00 C ATOM 409 CD2 LEU A 29 -12.325 -9.844 7.533 1.00 0.00 C ATOM 0 H LEU A 29 -12.189 -6.445 10.416 1.00 0.00 H new ATOM 0 HA LEU A 29 -10.641 -7.812 8.424 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -13.471 -6.861 8.772 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -12.924 -7.294 7.165 1.00 0.00 H new ATOM 0 HG LEU A 29 -12.699 -9.174 9.523 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -14.747 -10.255 8.683 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -15.053 -8.585 9.218 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -14.934 -8.955 7.481 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -12.551 -10.887 7.756 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -12.650 -9.612 6.519 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -11.251 -9.679 7.617 1.00 0.00 H new ATOM 421 N ARG A 30 -11.497 -4.660 7.935 1.00 0.00 N ATOM 422 CA ARG A 30 -11.199 -3.475 7.139 1.00 0.00 C ATOM 423 C ARG A 30 -9.748 -3.043 7.329 1.00 0.00 C ATOM 424 O ARG A 30 -9.208 -2.278 6.530 1.00 0.00 O ATOM 425 CB ARG A 30 -12.138 -2.329 7.520 1.00 0.00 C ATOM 426 CG ARG A 30 -13.594 -2.594 7.172 1.00 0.00 C ATOM 427 CD ARG A 30 -14.271 -1.347 6.625 1.00 0.00 C ATOM 428 NE ARG A 30 -15.292 -0.834 7.535 1.00 0.00 N ATOM 429 CZ ARG A 30 -16.270 -0.019 7.158 1.00 0.00 C ATOM 430 NH1 ARG A 30 -16.360 0.374 5.895 1.00 0.00 N ATOM 431 NH2 ARG A 30 -17.162 0.405 8.045 1.00 0.00 N ATOM 0 H ARG A 30 -12.151 -4.500 8.701 1.00 0.00 H new ATOM 0 HA ARG A 30 -11.351 -3.726 6.089 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -12.057 -2.145 8.591 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -11.812 -1.420 7.015 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -13.653 -3.395 6.435 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -14.125 -2.938 8.060 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -13.522 -0.575 6.449 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -14.726 -1.575 5.661 1.00 0.00 H new ATOM 0 HE ARG A 30 -15.251 -1.118 8.514 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -15.677 0.050 5.210 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -17.112 1.000 5.608 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -17.097 0.105 9.018 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -17.913 1.031 7.754 1.00 0.00 H new ATOM 445 N ALA A 31 -9.123 -3.537 8.393 1.00 0.00 N ATOM 446 CA ALA A 31 -7.735 -3.204 8.687 1.00 0.00 C ATOM 447 C ALA A 31 -6.780 -4.176 8.003 1.00 0.00 C ATOM 448 O ALA A 31 -5.899 -3.768 7.248 1.00 0.00 O ATOM 449 CB ALA A 31 -7.501 -3.200 10.190 1.00 0.00 C ATOM 0 H ALA A 31 -9.556 -4.169 9.066 1.00 0.00 H new ATOM 0 HA ALA A 31 -7.536 -2.206 8.297 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -6.460 -2.950 10.396 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -8.151 -2.460 10.657 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -7.724 -4.187 10.596 1.00 0.00 H new ATOM 455 N ASN A 32 -6.960 -5.465 8.274 1.00 0.00 N ATOM 456 CA ASN A 32 -6.113 -6.495 7.686 1.00 0.00 C ATOM 457 C ASN A 32 -6.510 -6.765 6.238 1.00 0.00 C ATOM 458 O ASN A 32 -5.798 -7.451 5.504 1.00 0.00 O ATOM 459 CB ASN A 32 -6.205 -7.787 8.501 1.00 0.00 C ATOM 460 CG ASN A 32 -5.780 -7.592 9.944 1.00 0.00 C ATOM 461 OD1 ASN A 32 -4.679 -7.116 10.220 1.00 0.00 O ATOM 462 ND2 ASN A 32 -6.656 -7.959 10.872 1.00 0.00 N ATOM 0 H ASN A 32 -7.685 -5.820 8.897 1.00 0.00 H new ATOM 0 HA ASN A 32 -5.084 -6.136 7.701 1.00 0.00 H new ATOM 0 HB2 ASN A 32 -7.229 -8.158 8.474 1.00 0.00 H new ATOM 0 HB3 ASN A 32 -5.577 -8.550 8.040 1.00 0.00 H new ATOM 0 HD21 ASN A 32 -6.428 -7.851 11.860 1.00 0.00 H new ATOM 0 HD22 ASN A 32 -7.557 -8.349 10.597 1.00 0.00 H new ATOM 469 N CYS A 33 -7.653 -6.221 5.833 1.00 0.00 N ATOM 470 CA CYS A 33 -8.147 -6.402 4.473 1.00 0.00 C ATOM 471 C CYS A 33 -8.742 -5.104 3.933 1.00 0.00 C ATOM 472 O CYS A 33 -9.926 -5.041 3.602 1.00 0.00 O ATOM 473 CB CYS A 33 -9.198 -7.513 4.433 1.00 0.00 C ATOM 474 SG CYS A 33 -8.840 -8.915 5.540 1.00 0.00 S ATOM 0 H CYS A 33 -8.255 -5.651 6.428 1.00 0.00 H new ATOM 0 HA CYS A 33 -7.305 -6.685 3.842 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -10.167 -7.091 4.700 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -9.282 -7.883 3.411 1.00 0.00 H new ATOM 479 N LYS A 34 -7.912 -4.070 3.848 1.00 0.00 N ATOM 480 CA LYS A 34 -8.353 -2.774 3.347 1.00 0.00 C ATOM 481 C LYS A 34 -8.845 -2.885 1.908 1.00 0.00 C ATOM 482 O LYS A 34 -9.570 -2.017 1.419 1.00 0.00 O ATOM 483 CB LYS A 34 -7.212 -1.757 3.430 1.00 0.00 C ATOM 484 CG LYS A 34 -6.477 -1.775 4.759 1.00 0.00 C ATOM 485 CD LYS A 34 -6.157 -0.369 5.238 1.00 0.00 C ATOM 486 CE LYS A 34 -6.238 -0.265 6.754 1.00 0.00 C ATOM 487 NZ LYS A 34 -5.105 0.522 7.317 1.00 0.00 N ATOM 0 H LYS A 34 -6.930 -4.105 4.120 1.00 0.00 H new ATOM 0 HA LYS A 34 -9.181 -2.435 3.970 1.00 0.00 H new ATOM 0 HB2 LYS A 34 -6.501 -1.955 2.628 1.00 0.00 H new ATOM 0 HB3 LYS A 34 -7.614 -0.758 3.260 1.00 0.00 H new ATOM 0 HG2 LYS A 34 -7.086 -2.285 5.506 1.00 0.00 H new ATOM 0 HG3 LYS A 34 -5.553 -2.345 4.657 1.00 0.00 H new ATOM 0 HD2 LYS A 34 -5.157 -0.089 4.906 1.00 0.00 H new ATOM 0 HD3 LYS A 34 -6.853 0.338 4.786 1.00 0.00 H new ATOM 0 HE2 LYS A 34 -7.181 0.203 7.036 1.00 0.00 H new ATOM 0 HE3 LYS A 34 -6.236 -1.265 7.187 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 -5.196 0.570 8.352 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 -4.206 0.062 7.070 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 -5.121 1.484 6.923 1.00 0.00 H new ATOM 501 N LYS A 35 -8.449 -3.959 1.233 1.00 0.00 N ATOM 502 CA LYS A 35 -8.852 -4.186 -0.150 1.00 0.00 C ATOM 503 C LYS A 35 -10.112 -5.042 -0.216 1.00 0.00 C ATOM 504 O LYS A 35 -11.110 -4.652 -0.823 1.00 0.00 O ATOM 505 CB LYS A 35 -7.721 -4.864 -0.927 1.00 0.00 C ATOM 506 CG LYS A 35 -7.858 -4.736 -2.434 1.00 0.00 C ATOM 507 CD LYS A 35 -7.655 -3.302 -2.894 1.00 0.00 C ATOM 508 CE LYS A 35 -8.794 -2.836 -3.786 1.00 0.00 C ATOM 509 NZ LYS A 35 -8.570 -3.204 -5.211 1.00 0.00 N ATOM 0 H LYS A 35 -7.849 -4.686 1.622 1.00 0.00 H new ATOM 0 HA LYS A 35 -9.067 -3.218 -0.603 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -6.769 -4.431 -0.619 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -7.691 -5.921 -0.662 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -7.129 -5.382 -2.922 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -8.845 -5.081 -2.741 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -7.581 -2.647 -2.026 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -6.712 -3.222 -3.435 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -9.729 -3.276 -3.440 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -8.901 -1.754 -3.703 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -9.369 -2.868 -5.786 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -7.691 -2.763 -5.549 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -8.494 -4.238 -5.295 1.00 0.00 H new ATOM 523 N THR A 36 -10.062 -6.212 0.415 1.00 0.00 N ATOM 524 CA THR A 36 -11.199 -7.123 0.428 1.00 0.00 C ATOM 525 C THR A 36 -12.476 -6.402 0.846 1.00 0.00 C ATOM 526 O THR A 36 -13.575 -6.776 0.435 1.00 0.00 O ATOM 527 CB THR A 36 -10.958 -8.309 1.380 1.00 0.00 C ATOM 528 OG1 THR A 36 -9.691 -8.914 1.097 1.00 0.00 O ATOM 529 CG2 THR A 36 -12.063 -9.346 1.244 1.00 0.00 C ATOM 0 H THR A 36 -9.245 -6.550 0.924 1.00 0.00 H new ATOM 0 HA THR A 36 -11.313 -7.500 -0.588 1.00 0.00 H new ATOM 0 HB THR A 36 -10.960 -7.932 2.403 1.00 0.00 H new ATOM 0 HG1 THR A 36 -8.977 -8.257 1.234 1.00 0.00 H new ATOM 0 HG21 THR A 36 -11.871 -10.174 1.926 1.00 0.00 H new ATOM 0 HG22 THR A 36 -13.022 -8.890 1.488 1.00 0.00 H new ATOM 0 HG23 THR A 36 -12.089 -9.718 0.220 1.00 0.00 H new ATOM 537 N CYS A 37 -12.325 -5.367 1.665 1.00 0.00 N ATOM 538 CA CYS A 37 -13.465 -4.593 2.139 1.00 0.00 C ATOM 539 C CYS A 37 -13.708 -3.379 1.246 1.00 0.00 C ATOM 540 O CYS A 37 -14.833 -2.893 1.133 1.00 0.00 O ATOM 541 CB CYS A 37 -13.236 -4.139 3.582 1.00 0.00 C ATOM 542 SG CYS A 37 -12.990 -5.506 4.761 1.00 0.00 S ATOM 0 H CYS A 37 -11.423 -5.045 2.015 1.00 0.00 H new ATOM 0 HA CYS A 37 -14.347 -5.233 2.101 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -12.364 -3.486 3.612 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -14.091 -3.544 3.905 1.00 0.00 H new ATOM 547 N GLY A 38 -12.645 -2.895 0.612 1.00 0.00 N ATOM 548 CA GLY A 38 -12.763 -1.744 -0.263 1.00 0.00 C ATOM 549 C GLY A 38 -12.701 -0.432 0.494 1.00 0.00 C ATOM 550 O GLY A 38 -13.734 0.137 0.850 1.00 0.00 O ATOM 0 H GLY A 38 -11.704 -3.280 0.689 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -11.964 -1.771 -1.004 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -13.705 -1.801 -0.809 1.00 0.00 H new ATOM 554 N LEU A 39 -11.488 0.050 0.741 1.00 0.00 N ATOM 555 CA LEU A 39 -11.295 1.303 1.462 1.00 0.00 C ATOM 556 C LEU A 39 -10.374 2.241 0.689 1.00 0.00 C ATOM 557 O LEU A 39 -10.102 3.360 1.123 1.00 0.00 O ATOM 558 CB LEU A 39 -10.715 1.031 2.851 1.00 0.00 C ATOM 559 CG LEU A 39 -11.632 0.296 3.829 1.00 0.00 C ATOM 560 CD1 LEU A 39 -10.820 -0.598 4.753 1.00 0.00 C ATOM 561 CD2 LEU A 39 -12.458 1.288 4.635 1.00 0.00 C ATOM 0 H LEU A 39 -10.623 -0.408 0.453 1.00 0.00 H new ATOM 0 HA LEU A 39 -12.267 1.785 1.568 1.00 0.00 H new ATOM 0 HB2 LEU A 39 -9.801 0.449 2.733 1.00 0.00 H new ATOM 0 HB3 LEU A 39 -10.431 1.984 3.297 1.00 0.00 H new ATOM 0 HG LEU A 39 -12.313 -0.332 3.255 1.00 0.00 H new ATOM 0 HD11 LEU A 39 -11.490 -1.113 5.442 1.00 0.00 H new ATOM 0 HD12 LEU A 39 -10.274 -1.332 4.161 1.00 0.00 H new ATOM 0 HD13 LEU A 39 -10.114 0.010 5.319 1.00 0.00 H new ATOM 0 HD21 LEU A 39 -13.105 0.747 5.326 1.00 0.00 H new ATOM 0 HD22 LEU A 39 -11.793 1.943 5.198 1.00 0.00 H new ATOM 0 HD23 LEU A 39 -13.069 1.886 3.959 1.00 0.00 H new ATOM 573 N CYS A 40 -9.897 1.777 -0.462 1.00 0.00 N ATOM 574 CA CYS A 40 -9.007 2.573 -1.298 1.00 0.00 C ATOM 575 C CYS A 40 -9.755 3.745 -1.926 1.00 0.00 C ATOM 576 O CYS A 40 -10.010 3.758 -3.130 1.00 0.00 O ATOM 577 CB CYS A 40 -8.388 1.703 -2.394 1.00 0.00 C ATOM 578 SG CYS A 40 -7.730 0.112 -1.797 1.00 0.00 S ATOM 0 H CYS A 40 -10.113 0.853 -0.837 1.00 0.00 H new ATOM 0 HA CYS A 40 -8.212 2.968 -0.665 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -9.141 1.509 -3.158 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -7.583 2.260 -2.874 1.00 0.00 H new TER 583 CYS A 40