USER MOD reduce.3.24.130724 H: found=0, std=0, add=174, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 139 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 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 THR OG1 : rot -70:sc= 1.9 USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 16 LYS NZ :NH3+ 167:sc= 2.4 (180deg=1.62) USER MOD Single : A 20 ASN : amide:sc= -0.257 K(o=-0.26,f=-1.7) USER MOD Single : A 25 ASN : amide:sc= -0.474 X(o=-0.47,f=-0.47) USER MOD ----------------------------------------------------------------- ATOM 45 N ALA A 4 -7.471 -3.955 1.412 1.00 0.00 N ATOM 46 CA ALA A 4 -6.058 -3.609 1.465 1.00 0.00 C ATOM 47 C ALA A 4 -5.498 -3.143 0.111 1.00 0.00 C ATOM 48 O ALA A 4 -5.351 -3.914 -0.834 1.00 0.00 O ATOM 49 CB ALA A 4 -5.253 -4.745 2.101 1.00 0.00 C ATOM 0 HA ALA A 4 -5.954 -2.737 2.111 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -4.199 -4.470 2.133 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -5.613 -4.923 3.115 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -5.374 -5.652 1.509 1.00 0.00 H new ATOM 55 N ILE A 5 -5.163 -1.852 0.030 1.00 0.00 N ATOM 56 CA ILE A 5 -4.586 -1.220 -1.150 1.00 0.00 C ATOM 57 C ILE A 5 -3.236 -1.879 -1.459 1.00 0.00 C ATOM 58 O ILE A 5 -2.290 -1.706 -0.700 1.00 0.00 O ATOM 59 CB ILE A 5 -4.441 0.295 -0.883 1.00 0.00 C ATOM 60 CG1 ILE A 5 -5.826 0.937 -0.673 1.00 0.00 C ATOM 61 CG2 ILE A 5 -3.702 0.987 -2.035 1.00 0.00 C ATOM 62 CD1 ILE A 5 -5.749 2.415 -0.268 1.00 0.00 C ATOM 0 H ILE A 5 -5.291 -1.204 0.807 1.00 0.00 H new ATOM 0 HA ILE A 5 -5.230 -1.351 -2.020 1.00 0.00 H new ATOM 0 HB ILE A 5 -3.852 0.425 0.025 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -6.404 0.848 -1.593 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -6.364 0.383 0.096 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -3.613 2.052 -1.822 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -2.707 0.554 -2.141 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -4.260 0.847 -2.961 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -6.757 2.809 -0.135 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -5.197 2.508 0.667 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -5.238 2.980 -1.048 1.00 0.00 H new ATOM 73 N LYS A 6 -3.139 -2.629 -2.562 1.00 0.00 N ATOM 74 CA LYS A 6 -1.920 -3.338 -2.950 1.00 0.00 C ATOM 75 C LYS A 6 -0.775 -2.362 -3.251 1.00 0.00 C ATOM 76 O LYS A 6 -1.003 -1.299 -3.836 1.00 0.00 O ATOM 77 CB LYS A 6 -2.213 -4.241 -4.156 1.00 0.00 C ATOM 78 CG LYS A 6 -3.173 -5.375 -3.769 1.00 0.00 C ATOM 79 CD LYS A 6 -3.500 -6.241 -4.992 1.00 0.00 C ATOM 80 CE LYS A 6 -4.464 -7.368 -4.597 1.00 0.00 C ATOM 81 NZ LYS A 6 -4.810 -8.235 -5.745 1.00 0.00 N ATOM 0 H LYS A 6 -3.912 -2.761 -3.214 1.00 0.00 H new ATOM 0 HA LYS A 6 -1.596 -3.959 -2.115 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -2.648 -3.649 -4.961 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -1.282 -4.661 -4.536 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -2.723 -5.990 -2.990 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -4.091 -4.957 -3.355 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -3.947 -5.627 -5.773 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -2.583 -6.663 -5.404 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -4.011 -7.972 -3.811 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -5.375 -6.936 -4.182 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -5.463 -8.982 -5.432 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -5.266 -7.665 -6.486 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -3.945 -8.669 -6.126 1.00 0.00 H new ATOM 91 N CYS A 7 0.448 -2.725 -2.850 1.00 0.00 N ATOM 92 CA CYS A 7 1.610 -1.841 -2.817 1.00 0.00 C ATOM 93 C CYS A 7 2.883 -2.668 -2.957 1.00 0.00 C ATOM 94 O CYS A 7 3.130 -3.527 -2.114 1.00 0.00 O ATOM 95 CB CYS A 7 1.604 -1.133 -1.463 1.00 0.00 C ATOM 96 SG CYS A 7 2.837 0.146 -1.130 1.00 0.00 S ATOM 0 H CYS A 7 0.659 -3.670 -2.531 1.00 0.00 H new ATOM 0 HA CYS A 7 1.573 -1.118 -3.632 1.00 0.00 H new ATOM 0 HB2 CYS A 7 0.620 -0.682 -1.333 1.00 0.00 H new ATOM 0 HB3 CYS A 7 1.708 -1.897 -0.693 1.00 0.00 H new ATOM 100 N ALA A 8 3.681 -2.425 -3.998 1.00 0.00 N ATOM 101 CA ALA A 8 4.998 -3.026 -4.156 1.00 0.00 C ATOM 102 C ALA A 8 6.079 -2.021 -3.752 1.00 0.00 C ATOM 103 O ALA A 8 7.094 -2.404 -3.174 1.00 0.00 O ATOM 104 CB ALA A 8 5.183 -3.471 -5.610 1.00 0.00 C ATOM 0 H ALA A 8 3.425 -1.798 -4.761 1.00 0.00 H new ATOM 0 HA ALA A 8 5.085 -3.899 -3.509 1.00 0.00 H new ATOM 0 HB1 ALA A 8 6.168 -3.921 -5.730 1.00 0.00 H new ATOM 0 HB2 ALA A 8 4.416 -4.202 -5.867 1.00 0.00 H new ATOM 0 HB3 ALA A 8 5.096 -2.607 -6.269 1.00 0.00 H new ATOM 110 N THR A 9 5.867 -0.743 -4.078 1.00 0.00 N ATOM 111 CA THR A 9 6.861 0.315 -3.989 1.00 0.00 C ATOM 112 C THR A 9 6.408 1.459 -3.077 1.00 0.00 C ATOM 113 O THR A 9 5.217 1.681 -2.868 1.00 0.00 O ATOM 114 CB THR A 9 7.106 0.852 -5.406 1.00 0.00 C ATOM 115 OG1 THR A 9 5.886 1.277 -5.990 1.00 0.00 O ATOM 116 CG2 THR A 9 7.745 -0.206 -6.310 1.00 0.00 C ATOM 0 H THR A 9 4.966 -0.412 -4.422 1.00 0.00 H new ATOM 0 HA THR A 9 7.773 -0.096 -3.556 1.00 0.00 H new ATOM 0 HB THR A 9 7.792 1.695 -5.316 1.00 0.00 H new ATOM 0 HG1 THR A 9 5.325 0.496 -6.181 1.00 0.00 H new ATOM 0 HG21 THR A 9 7.903 0.212 -7.304 1.00 0.00 H new ATOM 0 HG22 THR A 9 8.703 -0.513 -5.890 1.00 0.00 H new ATOM 0 HG23 THR A 9 7.085 -1.071 -6.381 1.00 0.00 H new ATOM 124 N ASP A 10 7.374 2.247 -2.608 1.00 0.00 N ATOM 125 CA ASP A 10 7.178 3.643 -2.225 1.00 0.00 C ATOM 126 C ASP A 10 6.209 4.325 -3.202 1.00 0.00 C ATOM 127 O ASP A 10 5.139 4.777 -2.804 1.00 0.00 O ATOM 128 CB ASP A 10 8.555 4.333 -2.218 1.00 0.00 C ATOM 129 CG ASP A 10 9.359 3.942 -3.450 1.00 0.00 C ATOM 130 OD1 ASP A 10 9.901 2.817 -3.420 1.00 0.00 O ATOM 131 OD2 ASP A 10 9.243 4.670 -4.457 1.00 0.00 O ATOM 0 H ASP A 10 8.334 1.926 -2.481 1.00 0.00 H new ATOM 0 HA ASP A 10 6.736 3.714 -1.231 1.00 0.00 H new ATOM 0 HB2 ASP A 10 8.425 5.415 -2.191 1.00 0.00 H new ATOM 0 HB3 ASP A 10 9.102 4.055 -1.317 1.00 0.00 H new ATOM 135 N ALA A 11 6.562 4.369 -4.490 1.00 0.00 N ATOM 136 CA ALA A 11 5.751 4.925 -5.562 1.00 0.00 C ATOM 137 C ALA A 11 4.280 4.500 -5.501 1.00 0.00 C ATOM 138 O ALA A 11 3.419 5.357 -5.670 1.00 0.00 O ATOM 139 CB ALA A 11 6.383 4.589 -6.916 1.00 0.00 C ATOM 0 H ALA A 11 7.455 4.003 -4.821 1.00 0.00 H new ATOM 0 HA ALA A 11 5.738 6.007 -5.430 1.00 0.00 H new ATOM 0 HB1 ALA A 11 5.772 5.007 -7.716 1.00 0.00 H new ATOM 0 HB2 ALA A 11 7.386 5.014 -6.965 1.00 0.00 H new ATOM 0 HB3 ALA A 11 6.441 3.507 -7.032 1.00 0.00 H new ATOM 145 N ASP A 12 3.969 3.215 -5.280 1.00 0.00 N ATOM 146 CA ASP A 12 2.582 2.769 -5.130 1.00 0.00 C ATOM 147 C ASP A 12 1.872 3.617 -4.082 1.00 0.00 C ATOM 148 O ASP A 12 0.844 4.238 -4.373 1.00 0.00 O ATOM 149 CB ASP A 12 2.478 1.305 -4.686 1.00 0.00 C ATOM 150 CG ASP A 12 2.716 0.308 -5.791 1.00 0.00 C ATOM 151 OD1 ASP A 12 1.768 0.135 -6.587 1.00 0.00 O ATOM 152 OD2 ASP A 12 3.788 -0.337 -5.750 1.00 0.00 O ATOM 0 H ASP A 12 4.660 2.469 -5.202 1.00 0.00 H new ATOM 0 HA ASP A 12 2.119 2.874 -6.111 1.00 0.00 H new ATOM 0 HB2 ASP A 12 3.199 1.126 -3.889 1.00 0.00 H new ATOM 0 HB3 ASP A 12 1.488 1.134 -4.264 1.00 0.00 H new ATOM 156 N CYS A 13 2.406 3.609 -2.857 1.00 0.00 N ATOM 157 CA CYS A 13 1.846 4.417 -1.783 1.00 0.00 C ATOM 158 C CYS A 13 1.768 5.859 -2.260 1.00 0.00 C ATOM 159 O CYS A 13 0.675 6.407 -2.307 1.00 0.00 O ATOM 160 CB CYS A 13 2.644 4.331 -0.476 1.00 0.00 C ATOM 161 SG CYS A 13 2.196 3.040 0.711 1.00 0.00 S ATOM 0 H CYS A 13 3.220 3.054 -2.591 1.00 0.00 H new ATOM 0 HA CYS A 13 0.855 4.026 -1.552 1.00 0.00 H new ATOM 0 HB2 CYS A 13 3.694 4.197 -0.735 1.00 0.00 H new ATOM 0 HB3 CYS A 13 2.561 5.293 0.030 1.00 0.00 H new ATOM 165 N SER A 14 2.889 6.444 -2.695 1.00 0.00 N ATOM 166 CA SER A 14 3.017 7.839 -3.126 1.00 0.00 C ATOM 167 C SER A 14 2.376 8.119 -4.500 1.00 0.00 C ATOM 168 O SER A 14 2.897 8.892 -5.304 1.00 0.00 O ATOM 169 CB SER A 14 4.502 8.224 -3.111 1.00 0.00 C ATOM 170 OG SER A 14 4.659 9.608 -2.856 1.00 0.00 O ATOM 0 H SER A 14 3.771 5.935 -2.759 1.00 0.00 H new ATOM 0 HA SER A 14 2.461 8.460 -2.424 1.00 0.00 H new ATOM 0 HB2 SER A 14 5.024 7.647 -2.348 1.00 0.00 H new ATOM 0 HB3 SER A 14 4.958 7.972 -4.069 1.00 0.00 H new ATOM 0 HG SER A 14 5.613 9.833 -2.849 1.00 0.00 H new ATOM 175 N ARG A 15 1.223 7.507 -4.756 1.00 0.00 N ATOM 176 CA ARG A 15 0.323 7.695 -5.880 1.00 0.00 C ATOM 177 C ARG A 15 -1.081 7.430 -5.336 1.00 0.00 C ATOM 178 O ARG A 15 -1.994 8.227 -5.528 1.00 0.00 O ATOM 179 CB ARG A 15 0.638 6.700 -7.008 1.00 0.00 C ATOM 180 CG ARG A 15 1.888 7.078 -7.814 1.00 0.00 C ATOM 181 CD ARG A 15 2.238 5.946 -8.788 1.00 0.00 C ATOM 182 NE ARG A 15 3.506 6.200 -9.487 1.00 0.00 N ATOM 183 CZ ARG A 15 3.669 7.016 -10.540 1.00 0.00 C ATOM 184 NH1 ARG A 15 2.623 7.700 -11.019 1.00 0.00 N ATOM 185 NH2 ARG A 15 4.874 7.143 -11.109 1.00 0.00 N ATOM 0 H ARG A 15 0.865 6.798 -4.116 1.00 0.00 H new ATOM 0 HA ARG A 15 0.422 8.697 -6.297 1.00 0.00 H new ATOM 0 HB2 ARG A 15 0.776 5.707 -6.580 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -0.217 6.641 -7.682 1.00 0.00 H new ATOM 0 HG2 ARG A 15 1.712 8.002 -8.364 1.00 0.00 H new ATOM 0 HG3 ARG A 15 2.725 7.263 -7.140 1.00 0.00 H new ATOM 0 HD2 ARG A 15 2.306 5.005 -8.242 1.00 0.00 H new ATOM 0 HD3 ARG A 15 1.437 5.834 -9.518 1.00 0.00 H new ATOM 0 HE ARG A 15 4.334 5.714 -9.142 1.00 0.00 H new ATOM 0 HH11 ARG A 15 1.706 7.600 -10.584 1.00 0.00 H new ATOM 0 HH12 ARG A 15 2.743 8.321 -11.819 1.00 0.00 H new ATOM 0 HH21 ARG A 15 5.669 6.619 -10.742 1.00 0.00 H new ATOM 0 HH22 ARG A 15 4.997 7.763 -11.909 1.00 0.00 H new ATOM 196 N LYS A 16 -1.239 6.295 -4.648 1.00 0.00 N ATOM 197 CA LYS A 16 -2.504 5.861 -4.079 1.00 0.00 C ATOM 198 C LYS A 16 -2.894 6.683 -2.838 1.00 0.00 C ATOM 199 O LYS A 16 -4.078 6.764 -2.517 1.00 0.00 O ATOM 200 CB LYS A 16 -2.411 4.351 -3.797 1.00 0.00 C ATOM 201 CG LYS A 16 -2.235 3.569 -5.114 1.00 0.00 C ATOM 202 CD LYS A 16 -1.688 2.154 -4.883 1.00 0.00 C ATOM 203 CE LYS A 16 -1.558 1.403 -6.217 1.00 0.00 C ATOM 204 NZ LYS A 16 -0.771 0.159 -6.088 1.00 0.00 N ATOM 0 H LYS A 16 -0.473 5.645 -4.472 1.00 0.00 H new ATOM 0 HA LYS A 16 -3.310 6.038 -4.791 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -1.571 4.150 -3.132 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -3.312 4.014 -3.284 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -3.194 3.506 -5.627 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -1.558 4.115 -5.770 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -0.716 2.209 -4.394 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -2.351 1.606 -4.214 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -2.552 1.163 -6.594 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -1.086 2.054 -6.953 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -0.893 -0.419 -6.944 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 0.235 0.395 -5.970 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -1.101 -0.376 -5.259 1.00 0.00 H new ATOM 214 N CYS A 17 -1.929 7.288 -2.135 1.00 0.00 N ATOM 215 CA CYS A 17 -2.157 8.095 -0.937 1.00 0.00 C ATOM 216 C CYS A 17 -0.950 9.015 -0.675 1.00 0.00 C ATOM 217 O CYS A 17 0.188 8.596 -0.852 1.00 0.00 O ATOM 218 CB CYS A 17 -2.429 7.170 0.255 1.00 0.00 C ATOM 219 SG CYS A 17 -2.037 7.874 1.870 1.00 0.00 S ATOM 0 H CYS A 17 -0.944 7.226 -2.393 1.00 0.00 H new ATOM 0 HA CYS A 17 -3.029 8.733 -1.084 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -3.482 6.888 0.244 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -1.852 6.254 0.125 1.00 0.00 H new ATOM 223 N PRO A 18 -1.156 10.285 -0.289 1.00 0.00 N ATOM 224 CA PRO A 18 -0.065 11.233 -0.107 1.00 0.00 C ATOM 225 C PRO A 18 0.815 10.868 1.096 1.00 0.00 C ATOM 226 O PRO A 18 0.471 10.006 1.902 1.00 0.00 O ATOM 227 CB PRO A 18 -0.740 12.596 0.072 1.00 0.00 C ATOM 228 CG PRO A 18 -2.092 12.233 0.687 1.00 0.00 C ATOM 229 CD PRO A 18 -2.437 10.919 -0.014 1.00 0.00 C ATOM 0 HA PRO A 18 0.613 11.231 -0.961 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -0.162 13.250 0.725 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -0.856 13.117 -0.879 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -2.025 12.110 1.768 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -2.842 13.001 0.499 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -3.061 10.288 0.618 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -2.993 11.098 -0.934 1.00 0.00 H new ATOM 234 N GLY A 19 1.962 11.542 1.224 1.00 0.00 N ATOM 235 CA GLY A 19 2.846 11.415 2.379 1.00 0.00 C ATOM 236 C GLY A 19 3.892 10.306 2.230 1.00 0.00 C ATOM 237 O GLY A 19 4.837 10.255 3.012 1.00 0.00 O ATOM 0 H GLY A 19 2.303 12.197 0.520 1.00 0.00 H new ATOM 0 HA2 GLY A 19 3.356 12.365 2.542 1.00 0.00 H new ATOM 0 HA3 GLY A 19 2.245 11.219 3.267 1.00 0.00 H new ATOM 241 N ASN A 20 3.739 9.427 1.235 1.00 0.00 N ATOM 242 CA ASN A 20 4.638 8.304 0.974 1.00 0.00 C ATOM 243 C ASN A 20 4.893 7.429 2.214 1.00 0.00 C ATOM 244 O ASN A 20 6.045 7.233 2.601 1.00 0.00 O ATOM 245 CB ASN A 20 5.960 8.808 0.369 1.00 0.00 C ATOM 246 CG ASN A 20 6.841 7.656 -0.116 1.00 0.00 C ATOM 247 OD1 ASN A 20 6.345 6.602 -0.500 1.00 0.00 O ATOM 248 ND2 ASN A 20 8.156 7.849 -0.136 1.00 0.00 N ATOM 0 H ASN A 20 2.965 9.480 0.573 1.00 0.00 H new ATOM 0 HA ASN A 20 4.137 7.660 0.252 1.00 0.00 H new ATOM 0 HB2 ASN A 20 5.746 9.477 -0.464 1.00 0.00 H new ATOM 0 HB3 ASN A 20 6.502 9.390 1.114 1.00 0.00 H new ATOM 0 HD21 ASN A 20 8.774 7.112 -0.476 1.00 0.00 H new ATOM 0 HD22 ASN A 20 8.547 8.734 0.188 1.00 0.00 H new ATOM 254 N PRO A 21 3.849 6.866 2.840 1.00 0.00 N ATOM 255 CA PRO A 21 4.030 5.792 3.805 1.00 0.00 C ATOM 256 C PRO A 21 4.607 4.553 3.095 1.00 0.00 C ATOM 257 O PRO A 21 4.621 4.499 1.868 1.00 0.00 O ATOM 258 CB PRO A 21 2.640 5.542 4.401 1.00 0.00 C ATOM 259 CG PRO A 21 1.680 6.020 3.313 1.00 0.00 C ATOM 260 CD PRO A 21 2.439 7.139 2.606 1.00 0.00 C ATOM 0 HA PRO A 21 4.737 6.039 4.597 1.00 0.00 H new ATOM 0 HB2 PRO A 21 2.488 4.488 4.632 1.00 0.00 H new ATOM 0 HB3 PRO A 21 2.498 6.095 5.329 1.00 0.00 H new ATOM 0 HG2 PRO A 21 1.426 5.214 2.624 1.00 0.00 H new ATOM 0 HG3 PRO A 21 0.744 6.381 3.739 1.00 0.00 H new ATOM 0 HD2 PRO A 21 2.214 7.152 1.540 1.00 0.00 H new ATOM 0 HD3 PRO A 21 2.158 8.115 3.003 1.00 0.00 H new ATOM 265 N PRO A 22 5.117 3.561 3.840 1.00 0.00 N ATOM 266 CA PRO A 22 5.726 2.374 3.255 1.00 0.00 C ATOM 267 C PRO A 22 4.670 1.343 2.843 1.00 0.00 C ATOM 268 O PRO A 22 3.522 1.383 3.293 1.00 0.00 O ATOM 269 CB PRO A 22 6.626 1.821 4.363 1.00 0.00 C ATOM 270 CG PRO A 22 5.869 2.199 5.636 1.00 0.00 C ATOM 271 CD PRO A 22 5.281 3.568 5.285 1.00 0.00 C ATOM 0 HA PRO A 22 6.278 2.607 2.345 1.00 0.00 H new ATOM 0 HB2 PRO A 22 6.758 0.742 4.276 1.00 0.00 H new ATOM 0 HB3 PRO A 22 7.620 2.267 4.336 1.00 0.00 H new ATOM 0 HG2 PRO A 22 5.091 1.474 5.875 1.00 0.00 H new ATOM 0 HG3 PRO A 22 6.531 2.252 6.500 1.00 0.00 H new ATOM 0 HD2 PRO A 22 4.327 3.726 5.788 1.00 0.00 H new ATOM 0 HD3 PRO A 22 5.945 4.373 5.601 1.00 0.00 H new ATOM 276 N CYS A 23 5.078 0.361 2.031 1.00 0.00 N ATOM 277 CA CYS A 23 4.316 -0.871 1.879 1.00 0.00 C ATOM 278 C CYS A 23 4.580 -1.749 3.102 1.00 0.00 C ATOM 279 O CYS A 23 5.680 -1.737 3.651 1.00 0.00 O ATOM 280 CB CYS A 23 4.705 -1.649 0.614 1.00 0.00 C ATOM 281 SG CYS A 23 4.694 -0.784 -0.975 1.00 0.00 S ATOM 0 H CYS A 23 5.931 0.401 1.473 1.00 0.00 H new ATOM 0 HA CYS A 23 3.262 -0.610 1.790 1.00 0.00 H new ATOM 0 HB2 CYS A 23 5.708 -2.048 0.766 1.00 0.00 H new ATOM 0 HB3 CYS A 23 4.032 -2.502 0.531 1.00 0.00 H new ATOM 285 N ARG A 24 3.589 -2.537 3.513 1.00 0.00 N ATOM 286 CA ARG A 24 3.681 -3.528 4.568 1.00 0.00 C ATOM 287 C ARG A 24 2.919 -4.756 4.075 1.00 0.00 C ATOM 288 O ARG A 24 1.762 -4.636 3.678 1.00 0.00 O ATOM 289 CB ARG A 24 3.072 -2.954 5.853 1.00 0.00 C ATOM 290 CG ARG A 24 3.168 -3.938 7.025 1.00 0.00 C ATOM 291 CD ARG A 24 2.615 -3.294 8.303 1.00 0.00 C ATOM 292 NE ARG A 24 2.683 -4.211 9.453 1.00 0.00 N ATOM 293 CZ ARG A 24 1.808 -5.194 9.724 1.00 0.00 C ATOM 294 NH1 ARG A 24 0.793 -5.433 8.885 1.00 0.00 N ATOM 295 NH2 ARG A 24 1.955 -5.936 10.828 1.00 0.00 N ATOM 0 H ARG A 24 2.659 -2.495 3.096 1.00 0.00 H new ATOM 0 HA ARG A 24 4.712 -3.800 4.796 1.00 0.00 H new ATOM 0 HB2 ARG A 24 3.584 -2.028 6.114 1.00 0.00 H new ATOM 0 HB3 ARG A 24 2.026 -2.701 5.677 1.00 0.00 H new ATOM 0 HG2 ARG A 24 2.609 -4.845 6.795 1.00 0.00 H new ATOM 0 HG3 ARG A 24 4.206 -4.233 7.178 1.00 0.00 H new ATOM 0 HD2 ARG A 24 3.179 -2.389 8.527 1.00 0.00 H new ATOM 0 HD3 ARG A 24 1.580 -2.993 8.139 1.00 0.00 H new ATOM 0 HE ARG A 24 3.462 -4.089 10.100 1.00 0.00 H new ATOM 0 HH11 ARG A 24 0.685 -4.869 8.042 1.00 0.00 H new ATOM 0 HH12 ARG A 24 0.128 -6.179 9.089 1.00 0.00 H new ATOM 0 HH21 ARG A 24 2.732 -5.755 11.464 1.00 0.00 H new ATOM 0 HH22 ARG A 24 1.290 -6.682 11.033 1.00 0.00 H new ATOM 306 N ASN A 25 3.570 -5.923 4.053 1.00 0.00 N ATOM 307 CA ASN A 25 2.981 -7.174 3.572 1.00 0.00 C ATOM 308 C ASN A 25 2.376 -7.017 2.166 1.00 0.00 C ATOM 309 O ASN A 25 1.392 -7.660 1.825 1.00 0.00 O ATOM 310 CB ASN A 25 1.971 -7.700 4.607 1.00 0.00 C ATOM 311 CG ASN A 25 1.376 -9.063 4.253 1.00 0.00 C ATOM 312 OD1 ASN A 25 0.160 -9.218 4.207 1.00 0.00 O ATOM 313 ND2 ASN A 25 2.216 -10.073 4.042 1.00 0.00 N ATOM 0 H ASN A 25 4.533 -6.025 4.373 1.00 0.00 H new ATOM 0 HA ASN A 25 3.768 -7.921 3.466 1.00 0.00 H new ATOM 0 HB2 ASN A 25 2.463 -7.770 5.577 1.00 0.00 H new ATOM 0 HB3 ASN A 25 1.162 -6.977 4.711 1.00 0.00 H new ATOM 0 HD21 ASN A 25 1.853 -11.004 3.836 1.00 0.00 H new ATOM 0 HD22 ASN A 25 3.223 -9.917 4.086 1.00 0.00 H new ATOM 319 N GLY A 26 2.981 -6.161 1.337 1.00 0.00 N ATOM 320 CA GLY A 26 2.524 -5.914 -0.022 1.00 0.00 C ATOM 321 C GLY A 26 1.287 -5.012 -0.101 1.00 0.00 C ATOM 322 O GLY A 26 0.635 -4.969 -1.146 1.00 0.00 O ATOM 0 H GLY A 26 3.806 -5.620 1.597 1.00 0.00 H new ATOM 0 HA2 GLY A 26 3.333 -5.456 -0.591 1.00 0.00 H new ATOM 0 HA3 GLY A 26 2.299 -6.868 -0.499 1.00 0.00 H new ATOM 326 N PHE A 27 0.963 -4.274 0.971 1.00 0.00 N ATOM 327 CA PHE A 27 -0.178 -3.363 1.019 1.00 0.00 C ATOM 328 C PHE A 27 0.255 -2.005 1.577 1.00 0.00 C ATOM 329 O PHE A 27 1.107 -1.951 2.457 1.00 0.00 O ATOM 330 CB PHE A 27 -1.284 -3.963 1.887 1.00 0.00 C ATOM 331 CG PHE A 27 -1.773 -5.318 1.414 1.00 0.00 C ATOM 332 CD1 PHE A 27 -2.607 -5.411 0.287 1.00 0.00 C ATOM 333 CD2 PHE A 27 -1.407 -6.485 2.108 1.00 0.00 C ATOM 334 CE1 PHE A 27 -3.131 -6.655 -0.104 1.00 0.00 C ATOM 335 CE2 PHE A 27 -1.883 -7.738 1.682 1.00 0.00 C ATOM 336 CZ PHE A 27 -2.760 -7.821 0.588 1.00 0.00 C ATOM 0 H PHE A 27 1.498 -4.297 1.839 1.00 0.00 H new ATOM 0 HA PHE A 27 -0.560 -3.218 0.009 1.00 0.00 H new ATOM 0 HB2 PHE A 27 -0.918 -4.057 2.910 1.00 0.00 H new ATOM 0 HB3 PHE A 27 -2.127 -3.272 1.912 1.00 0.00 H new ATOM 0 HD1 PHE A 27 -2.846 -4.524 -0.280 1.00 0.00 H new ATOM 0 HD2 PHE A 27 -0.759 -6.419 2.970 1.00 0.00 H new ATOM 0 HE1 PHE A 27 -3.818 -6.715 -0.935 1.00 0.00 H new ATOM 0 HE2 PHE A 27 -1.574 -8.636 2.196 1.00 0.00 H new ATOM 0 HZ PHE A 27 -3.149 -8.780 0.279 1.00 0.00 H new ATOM 345 N CYS A 28 -0.293 -0.905 1.058 1.00 0.00 N ATOM 346 CA CYS A 28 0.165 0.431 1.415 1.00 0.00 C ATOM 347 C CYS A 28 -0.233 0.768 2.849 1.00 0.00 C ATOM 348 O CYS A 28 -1.426 0.822 3.155 1.00 0.00 O ATOM 349 CB CYS A 28 -0.405 1.493 0.466 1.00 0.00 C ATOM 350 SG CYS A 28 0.132 3.144 0.962 1.00 0.00 S ATOM 0 H CYS A 28 -1.059 -0.918 0.385 1.00 0.00 H new ATOM 0 HA CYS A 28 1.251 0.436 1.328 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -0.078 1.290 -0.554 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -1.494 1.443 0.468 1.00 0.00 H new ATOM 354 N ALA A 29 0.734 1.050 3.729 1.00 0.00 N ATOM 355 CA ALA A 29 0.464 1.367 5.128 1.00 0.00 C ATOM 356 C ALA A 29 -0.031 2.811 5.303 1.00 0.00 C ATOM 357 O ALA A 29 0.406 3.511 6.212 1.00 0.00 O ATOM 358 CB ALA A 29 1.721 1.090 5.959 1.00 0.00 C ATOM 0 H ALA A 29 1.725 1.064 3.487 1.00 0.00 H new ATOM 0 HA ALA A 29 -0.343 0.727 5.485 1.00 0.00 H new ATOM 0 HB1 ALA A 29 1.525 1.325 7.005 1.00 0.00 H new ATOM 0 HB2 ALA A 29 1.993 0.038 5.868 1.00 0.00 H new ATOM 0 HB3 ALA A 29 2.541 1.709 5.596 1.00 0.00 H new ATOM 364 N CYS A 30 -0.959 3.246 4.449 1.00 0.00 N ATOM 365 CA CYS A 30 -1.645 4.527 4.560 1.00 0.00 C ATOM 366 C CYS A 30 -2.952 4.351 5.326 1.00 0.00 C ATOM 367 O CYS A 30 -3.270 5.142 6.211 1.00 0.00 O ATOM 368 CB CYS A 30 -1.921 5.103 3.170 1.00 0.00 C ATOM 369 SG CYS A 30 -2.953 6.585 3.220 1.00 0.00 S ATOM 0 H CYS A 30 -1.259 2.700 3.641 1.00 0.00 H new ATOM 0 HA CYS A 30 -1.006 5.223 5.104 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -0.974 5.341 2.686 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -2.410 4.345 2.558 1.00 0.00 H new