USER MOD reduce.3.24.130724 H: found=0, std=0, add=222, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 223 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 Set 1.1: A 19 CYS SG : rot -120:sc= 0.615 USER MOD Set 1.2: A 32 ASN : amide:sc= 0.629 K(o=1.2,f=0.55) USER MOD Single : A 5 THR OG1 : rot 180:sc= -0.671 USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 LYS NZ :NH3+ -162:sc= -0.985 (180deg=-1.56) USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 MET CE :methyl 172:sc= 0 (180deg=-0.136) USER MOD Single : A 26 ASN : amide:sc= -0.57 X(o=-0.57,f=-0.083) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 LYS NZ :NH3+ 156:sc= -0.208 (180deg=-1.16!) USER MOD ----------------------------------------------------------------- ATOM 24 N CYS A 3 -6.371 -2.258 -3.891 1.00 0.70 N ATOM 25 CA CYS A 3 -6.300 -2.707 -2.511 1.00 0.56 C ATOM 26 C CYS A 3 -7.668 -2.996 -1.942 1.00 0.61 C ATOM 27 O CYS A 3 -8.678 -2.416 -2.356 1.00 0.78 O ATOM 28 CB CYS A 3 -5.614 -1.664 -1.639 1.00 0.61 C ATOM 29 SG CYS A 3 -6.176 0.034 -1.939 1.00 1.11 S ATOM 0 HA CYS A 3 -5.720 -3.630 -2.511 1.00 0.56 H new ATOM 0 HB2 CYS A 3 -5.784 -1.912 -0.591 1.00 0.61 H new ATOM 0 HB3 CYS A 3 -4.538 -1.715 -1.808 1.00 0.61 H new ATOM 34 N ARG A 4 -7.684 -3.928 -1.014 1.00 0.59 N ATOM 35 CA ARG A 4 -8.859 -4.254 -0.256 1.00 0.69 C ATOM 36 C ARG A 4 -8.781 -3.613 1.110 1.00 0.61 C ATOM 37 O ARG A 4 -9.789 -3.200 1.682 1.00 0.77 O ATOM 38 CB ARG A 4 -8.948 -5.764 -0.148 1.00 0.84 C ATOM 39 CG ARG A 4 -9.257 -6.435 -1.476 1.00 1.19 C ATOM 40 CD ARG A 4 -8.953 -7.915 -1.438 1.00 1.97 C ATOM 41 NE ARG A 4 -7.522 -8.179 -1.323 1.00 2.75 N ATOM 42 CZ ARG A 4 -6.973 -9.374 -1.533 1.00 3.73 C ATOM 43 NH1 ARG A 4 -7.727 -10.403 -1.900 1.00 4.13 N ATOM 44 NH2 ARG A 4 -5.668 -9.532 -1.374 1.00 4.64 N ATOM 0 H ARG A 4 -6.866 -4.485 -0.766 1.00 0.59 H new ATOM 0 HA ARG A 4 -9.754 -3.874 -0.749 1.00 0.69 H new ATOM 0 HB2 ARG A 4 -8.005 -6.152 0.238 1.00 0.84 H new ATOM 0 HB3 ARG A 4 -9.721 -6.027 0.574 1.00 0.84 H new ATOM 0 HG2 ARG A 4 -10.308 -6.286 -1.724 1.00 1.19 H new ATOM 0 HG3 ARG A 4 -8.673 -5.964 -2.267 1.00 1.19 H new ATOM 0 HD2 ARG A 4 -9.474 -8.370 -0.596 1.00 1.97 H new ATOM 0 HD3 ARG A 4 -9.337 -8.387 -2.343 1.00 1.97 H new ATOM 0 HE ARG A 4 -6.908 -7.405 -1.068 1.00 2.75 H new ATOM 0 HH11 ARG A 4 -8.732 -10.281 -2.023 1.00 4.13 H new ATOM 0 HH12 ARG A 4 -7.301 -11.316 -2.060 1.00 4.13 H new ATOM 0 HH21 ARG A 4 -5.089 -8.741 -1.092 1.00 4.64 H new ATOM 0 HH22 ARG A 4 -5.242 -10.445 -1.533 1.00 4.64 H new ATOM 58 N THR A 5 -7.564 -3.534 1.619 1.00 0.46 N ATOM 59 CA THR A 5 -7.274 -2.879 2.881 1.00 0.40 C ATOM 60 C THR A 5 -5.873 -2.271 2.830 1.00 0.34 C ATOM 61 O THR A 5 -5.117 -2.554 1.901 1.00 0.41 O ATOM 62 CB THR A 5 -7.363 -3.858 4.075 1.00 0.40 C ATOM 63 OG1 THR A 5 -6.633 -5.059 3.788 1.00 0.49 O ATOM 64 CG2 THR A 5 -8.805 -4.203 4.425 1.00 0.65 C ATOM 0 H THR A 5 -6.741 -3.927 1.162 1.00 0.46 H new ATOM 0 HA THR A 5 -8.022 -2.100 3.030 1.00 0.40 H new ATOM 0 HB THR A 5 -6.922 -3.358 4.937 1.00 0.40 H new ATOM 0 HG1 THR A 5 -6.695 -5.670 4.552 1.00 0.49 H new ATOM 0 HG21 THR A 5 -8.820 -4.893 5.269 1.00 0.65 H new ATOM 0 HG22 THR A 5 -9.343 -3.293 4.691 1.00 0.65 H new ATOM 0 HG23 THR A 5 -9.286 -4.670 3.566 1.00 0.65 H new ATOM 72 N PRO A 6 -5.504 -1.420 3.803 1.00 0.42 N ATOM 73 CA PRO A 6 -4.167 -0.825 3.870 1.00 0.54 C ATOM 74 C PRO A 6 -3.058 -1.871 3.879 1.00 0.54 C ATOM 75 O PRO A 6 -2.127 -1.817 3.076 1.00 0.67 O ATOM 76 CB PRO A 6 -4.199 -0.066 5.195 1.00 0.64 C ATOM 77 CG PRO A 6 -5.627 0.240 5.409 1.00 0.74 C ATOM 78 CD PRO A 6 -6.354 -0.951 4.903 1.00 0.50 C ATOM 0 HA PRO A 6 -3.951 -0.201 3.003 1.00 0.54 H new ATOM 0 HB2 PRO A 6 -3.796 -0.669 6.008 1.00 0.64 H new ATOM 0 HB3 PRO A 6 -3.601 0.844 5.146 1.00 0.64 H new ATOM 0 HG2 PRO A 6 -5.840 0.414 6.464 1.00 0.74 H new ATOM 0 HG3 PRO A 6 -5.923 1.141 4.871 1.00 0.74 H new ATOM 0 HD2 PRO A 6 -6.469 -1.711 5.676 1.00 0.50 H new ATOM 0 HD3 PRO A 6 -7.355 -0.695 4.557 1.00 0.50 H new ATOM 86 N LYS A 7 -3.176 -2.840 4.773 1.00 0.50 N ATOM 87 CA LYS A 7 -2.169 -3.879 4.882 1.00 0.64 C ATOM 88 C LYS A 7 -2.262 -4.863 3.723 1.00 0.56 C ATOM 89 O LYS A 7 -1.371 -5.688 3.530 1.00 0.65 O ATOM 90 CB LYS A 7 -2.281 -4.615 6.220 1.00 0.84 C ATOM 91 CG LYS A 7 -1.842 -3.778 7.412 1.00 1.56 C ATOM 92 CD LYS A 7 -0.388 -3.335 7.293 1.00 1.95 C ATOM 93 CE LYS A 7 0.555 -4.524 7.247 1.00 2.39 C ATOM 94 NZ LYS A 7 1.985 -4.106 7.195 1.00 3.13 N ATOM 0 H LYS A 7 -3.953 -2.927 5.428 1.00 0.50 H new ATOM 0 HA LYS A 7 -1.193 -3.395 4.837 1.00 0.64 H new ATOM 0 HB2 LYS A 7 -3.314 -4.929 6.367 1.00 0.84 H new ATOM 0 HB3 LYS A 7 -1.676 -5.520 6.179 1.00 0.84 H new ATOM 0 HG2 LYS A 7 -2.483 -2.900 7.495 1.00 1.56 H new ATOM 0 HG3 LYS A 7 -1.972 -4.355 8.328 1.00 1.56 H new ATOM 0 HD2 LYS A 7 -0.262 -2.735 6.392 1.00 1.95 H new ATOM 0 HD3 LYS A 7 -0.130 -2.698 8.139 1.00 1.95 H new ATOM 0 HE2 LYS A 7 0.392 -5.149 8.125 1.00 2.39 H new ATOM 0 HE3 LYS A 7 0.325 -5.135 6.374 1.00 2.39 H new ATOM 0 HZ1 LYS A 7 2.592 -4.950 7.165 1.00 3.13 H new ATOM 0 HZ2 LYS A 7 2.148 -3.531 6.344 1.00 3.13 H new ATOM 0 HZ3 LYS A 7 2.214 -3.545 8.040 1.00 3.13 H new ATOM 108 N ASP A 8 -3.336 -4.779 2.945 1.00 0.46 N ATOM 109 CA ASP A 8 -3.477 -5.627 1.769 1.00 0.49 C ATOM 110 C ASP A 8 -2.528 -5.180 0.673 1.00 0.46 C ATOM 111 O ASP A 8 -1.901 -6.001 0.009 1.00 0.56 O ATOM 112 CB ASP A 8 -4.918 -5.623 1.259 1.00 0.55 C ATOM 113 CG ASP A 8 -5.087 -6.384 -0.037 1.00 0.71 C ATOM 114 OD1 ASP A 8 -4.534 -7.498 -0.157 1.00 1.12 O ATOM 115 OD2 ASP A 8 -5.777 -5.871 -0.939 1.00 1.29 O ATOM 0 H ASP A 8 -4.114 -4.139 3.106 1.00 0.46 H new ATOM 0 HA ASP A 8 -3.221 -6.647 2.057 1.00 0.49 H new ATOM 0 HB2 ASP A 8 -5.568 -6.059 2.018 1.00 0.55 H new ATOM 0 HB3 ASP A 8 -5.244 -4.593 1.115 1.00 0.55 H new ATOM 120 N CYS A 9 -2.383 -3.873 0.517 1.00 0.45 N ATOM 121 CA CYS A 9 -1.489 -3.337 -0.492 1.00 0.47 C ATOM 122 C CYS A 9 -0.059 -3.288 -0.010 1.00 0.40 C ATOM 123 O CYS A 9 0.826 -2.974 -0.783 1.00 0.41 O ATOM 124 CB CYS A 9 -1.910 -1.948 -0.958 1.00 0.59 C ATOM 125 SG CYS A 9 -2.849 -0.984 0.259 1.00 1.03 S ATOM 0 H CYS A 9 -2.870 -3.170 1.073 1.00 0.45 H new ATOM 0 HA CYS A 9 -1.554 -4.022 -1.338 1.00 0.47 H new ATOM 0 HB2 CYS A 9 -1.017 -1.387 -1.233 1.00 0.59 H new ATOM 0 HB3 CYS A 9 -2.512 -2.051 -1.861 1.00 0.59 H new ATOM 130 N ALA A 10 0.171 -3.625 1.238 1.00 0.43 N ATOM 131 CA ALA A 10 1.519 -3.582 1.776 1.00 0.46 C ATOM 132 C ALA A 10 2.428 -4.579 1.059 1.00 0.40 C ATOM 133 O ALA A 10 3.647 -4.419 1.039 1.00 0.43 O ATOM 134 CB ALA A 10 1.502 -3.839 3.276 1.00 0.59 C ATOM 0 H ALA A 10 -0.546 -3.929 1.897 1.00 0.43 H new ATOM 0 HA ALA A 10 1.923 -2.584 1.605 1.00 0.46 H new ATOM 0 HB1 ALA A 10 2.520 -3.803 3.663 1.00 0.59 H new ATOM 0 HB2 ALA A 10 0.900 -3.076 3.769 1.00 0.59 H new ATOM 0 HB3 ALA A 10 1.074 -4.822 3.472 1.00 0.59 H new ATOM 140 N ASP A 11 1.830 -5.589 0.449 1.00 0.42 N ATOM 141 CA ASP A 11 2.590 -6.557 -0.315 1.00 0.47 C ATOM 142 C ASP A 11 2.890 -6.006 -1.716 1.00 0.41 C ATOM 143 O ASP A 11 4.054 -5.921 -2.108 1.00 0.42 O ATOM 144 CB ASP A 11 1.845 -7.895 -0.386 1.00 0.64 C ATOM 145 CG ASP A 11 2.692 -9.009 -0.961 1.00 0.79 C ATOM 146 OD1 ASP A 11 3.722 -9.362 -0.346 1.00 0.96 O ATOM 147 OD2 ASP A 11 2.353 -9.519 -2.049 1.00 0.89 O ATOM 0 H ASP A 11 0.824 -5.757 0.469 1.00 0.42 H new ATOM 0 HA ASP A 11 3.540 -6.737 0.188 1.00 0.47 H new ATOM 0 HB2 ASP A 11 1.515 -8.175 0.614 1.00 0.64 H new ATOM 0 HB3 ASP A 11 0.949 -7.775 -0.995 1.00 0.64 H new ATOM 152 N PRO A 12 1.855 -5.617 -2.500 1.00 0.43 N ATOM 153 CA PRO A 12 2.052 -4.950 -3.791 1.00 0.49 C ATOM 154 C PRO A 12 2.876 -3.669 -3.696 1.00 0.41 C ATOM 155 O PRO A 12 3.724 -3.429 -4.547 1.00 0.47 O ATOM 156 CB PRO A 12 0.632 -4.639 -4.291 1.00 0.62 C ATOM 157 CG PRO A 12 -0.263 -4.877 -3.132 1.00 0.65 C ATOM 158 CD PRO A 12 0.426 -5.863 -2.245 1.00 0.53 C ATOM 0 HA PRO A 12 2.618 -5.592 -4.466 1.00 0.49 H new ATOM 0 HB2 PRO A 12 0.556 -3.609 -4.639 1.00 0.62 H new ATOM 0 HB3 PRO A 12 0.364 -5.280 -5.131 1.00 0.62 H new ATOM 0 HG2 PRO A 12 -0.458 -3.947 -2.597 1.00 0.65 H new ATOM 0 HG3 PRO A 12 -1.227 -5.263 -3.462 1.00 0.65 H new ATOM 0 HD2 PRO A 12 0.173 -5.705 -1.197 1.00 0.53 H new ATOM 0 HD3 PRO A 12 0.145 -6.887 -2.490 1.00 0.53 H new ATOM 166 N CYS A 13 2.638 -2.844 -2.680 1.00 0.36 N ATOM 167 CA CYS A 13 3.429 -1.639 -2.475 1.00 0.37 C ATOM 168 C CYS A 13 4.898 -1.977 -2.246 1.00 0.31 C ATOM 169 O CYS A 13 5.789 -1.231 -2.651 1.00 0.39 O ATOM 170 CB CYS A 13 2.875 -0.853 -1.294 1.00 0.44 C ATOM 171 SG CYS A 13 1.211 -0.155 -1.581 1.00 1.49 S ATOM 0 H CYS A 13 1.904 -2.990 -1.987 1.00 0.36 H new ATOM 0 HA CYS A 13 3.364 -1.028 -3.375 1.00 0.37 H new ATOM 0 HB2 CYS A 13 2.839 -1.505 -0.422 1.00 0.44 H new ATOM 0 HB3 CYS A 13 3.562 -0.041 -1.057 1.00 0.44 H new ATOM 176 N ARG A 14 5.148 -3.109 -1.612 1.00 0.25 N ATOM 177 CA ARG A 14 6.505 -3.601 -1.424 1.00 0.29 C ATOM 178 C ARG A 14 7.141 -4.008 -2.757 1.00 0.35 C ATOM 179 O ARG A 14 8.361 -4.135 -2.858 1.00 0.44 O ATOM 180 CB ARG A 14 6.495 -4.781 -0.443 1.00 0.36 C ATOM 181 CG ARG A 14 7.849 -5.424 -0.213 1.00 0.53 C ATOM 182 CD ARG A 14 7.744 -6.630 0.700 1.00 0.98 C ATOM 183 NE ARG A 14 6.825 -7.645 0.182 1.00 1.37 N ATOM 184 CZ ARG A 14 7.216 -8.800 -0.348 1.00 2.12 C ATOM 185 NH1 ARG A 14 8.509 -9.068 -0.491 1.00 2.66 N ATOM 186 NH2 ARG A 14 6.311 -9.684 -0.747 1.00 2.88 N ATOM 0 H ARG A 14 4.425 -3.710 -1.216 1.00 0.25 H new ATOM 0 HA ARG A 14 7.110 -2.796 -1.008 1.00 0.29 H new ATOM 0 HB2 ARG A 14 6.104 -4.437 0.514 1.00 0.36 H new ATOM 0 HB3 ARG A 14 5.806 -5.539 -0.815 1.00 0.36 H new ATOM 0 HG2 ARG A 14 8.276 -5.726 -1.169 1.00 0.53 H new ATOM 0 HG3 ARG A 14 8.530 -4.694 0.224 1.00 0.53 H new ATOM 0 HD2 ARG A 14 8.732 -7.071 0.830 1.00 0.98 H new ATOM 0 HD3 ARG A 14 7.407 -6.308 1.685 1.00 0.98 H new ATOM 0 HE ARG A 14 5.824 -7.455 0.231 1.00 1.37 H new ATOM 0 HH11 ARG A 14 9.207 -8.386 -0.194 1.00 2.66 H new ATOM 0 HH12 ARG A 14 8.804 -9.956 -0.898 1.00 2.66 H new ATOM 0 HH21 ARG A 14 5.317 -9.477 -0.647 1.00 2.88 H new ATOM 0 HH22 ARG A 14 6.609 -10.571 -1.154 1.00 2.88 H new ATOM 200 N LYS A 15 6.323 -4.189 -3.783 1.00 0.38 N ATOM 201 CA LYS A 15 6.836 -4.500 -5.108 1.00 0.49 C ATOM 202 C LYS A 15 6.885 -3.228 -5.927 1.00 0.55 C ATOM 203 O LYS A 15 7.788 -3.001 -6.726 1.00 0.65 O ATOM 204 CB LYS A 15 5.930 -5.513 -5.811 1.00 0.59 C ATOM 205 CG LYS A 15 6.478 -5.986 -7.151 1.00 1.29 C ATOM 206 CD LYS A 15 5.403 -6.646 -8.003 1.00 1.63 C ATOM 207 CE LYS A 15 4.652 -5.634 -8.861 1.00 2.43 C ATOM 208 NZ LYS A 15 3.859 -4.667 -8.056 1.00 3.13 N ATOM 0 H LYS A 15 5.307 -4.126 -3.724 1.00 0.38 H new ATOM 0 HA LYS A 15 7.833 -4.929 -5.010 1.00 0.49 H new ATOM 0 HB2 LYS A 15 5.788 -6.376 -5.160 1.00 0.59 H new ATOM 0 HB3 LYS A 15 4.948 -5.065 -5.966 1.00 0.59 H new ATOM 0 HG2 LYS A 15 6.899 -5.138 -7.691 1.00 1.29 H new ATOM 0 HG3 LYS A 15 7.291 -6.692 -6.982 1.00 1.29 H new ATOM 0 HD2 LYS A 15 5.861 -7.397 -8.646 1.00 1.63 H new ATOM 0 HD3 LYS A 15 4.697 -7.167 -7.356 1.00 1.63 H new ATOM 0 HE2 LYS A 15 5.366 -5.087 -9.477 1.00 2.43 H new ATOM 0 HE3 LYS A 15 3.986 -6.165 -9.541 1.00 2.43 H new ATOM 0 HZ1 LYS A 15 3.147 -4.212 -8.662 1.00 3.13 H new ATOM 0 HZ2 LYS A 15 3.383 -5.170 -7.280 1.00 3.13 H new ATOM 0 HZ3 LYS A 15 4.492 -3.942 -7.662 1.00 3.13 H new ATOM 222 N GLU A 16 5.886 -2.402 -5.687 1.00 0.55 N ATOM 223 CA GLU A 16 5.664 -1.193 -6.443 1.00 0.69 C ATOM 224 C GLU A 16 6.643 -0.104 -6.034 1.00 0.69 C ATOM 225 O GLU A 16 7.220 0.571 -6.882 1.00 0.82 O ATOM 226 CB GLU A 16 4.227 -0.742 -6.209 1.00 0.78 C ATOM 227 CG GLU A 16 3.819 0.451 -7.039 1.00 1.06 C ATOM 228 CD GLU A 16 3.812 0.136 -8.521 1.00 1.90 C ATOM 229 OE1 GLU A 16 4.871 0.287 -9.166 1.00 2.52 O ATOM 230 OE2 GLU A 16 2.750 -0.247 -9.051 1.00 2.59 O ATOM 0 H GLU A 16 5.198 -2.557 -4.950 1.00 0.55 H new ATOM 0 HA GLU A 16 5.826 -1.388 -7.503 1.00 0.69 H new ATOM 0 HB2 GLU A 16 3.555 -1.572 -6.428 1.00 0.78 H new ATOM 0 HB3 GLU A 16 4.100 -0.499 -5.154 1.00 0.78 H new ATOM 0 HG2 GLU A 16 2.826 0.782 -6.734 1.00 1.06 H new ATOM 0 HG3 GLU A 16 4.504 1.277 -6.847 1.00 1.06 H new ATOM 237 N THR A 17 6.829 0.057 -4.738 1.00 0.61 N ATOM 238 CA THR A 17 7.734 1.067 -4.228 1.00 0.70 C ATOM 239 C THR A 17 8.920 0.399 -3.548 1.00 0.60 C ATOM 240 O THR A 17 10.051 0.881 -3.605 1.00 0.74 O ATOM 241 CB THR A 17 7.017 2.012 -3.238 1.00 0.83 C ATOM 242 OG1 THR A 17 5.825 2.534 -3.842 1.00 1.42 O ATOM 243 CG2 THR A 17 7.918 3.165 -2.828 1.00 1.43 C ATOM 0 H THR A 17 6.365 -0.499 -4.020 1.00 0.61 H new ATOM 0 HA THR A 17 8.087 1.666 -5.068 1.00 0.70 H new ATOM 0 HB THR A 17 6.763 1.437 -2.347 1.00 0.83 H new ATOM 0 HG1 THR A 17 5.373 3.131 -3.210 1.00 1.42 H new ATOM 0 HG21 THR A 17 7.386 3.813 -2.131 1.00 1.43 H new ATOM 0 HG22 THR A 17 8.814 2.773 -2.347 1.00 1.43 H new ATOM 0 HG23 THR A 17 8.201 3.737 -3.711 1.00 1.43 H new ATOM 251 N GLY A 18 8.647 -0.727 -2.922 1.00 0.47 N ATOM 252 CA GLY A 18 9.699 -1.499 -2.293 1.00 0.48 C ATOM 253 C GLY A 18 9.512 -1.592 -0.797 1.00 0.49 C ATOM 254 O GLY A 18 10.132 -2.419 -0.131 1.00 0.69 O ATOM 0 H GLY A 18 7.712 -1.126 -2.835 1.00 0.47 H new ATOM 0 HA2 GLY A 18 9.718 -2.502 -2.720 1.00 0.48 H new ATOM 0 HA3 GLY A 18 10.664 -1.042 -2.510 1.00 0.48 H new ATOM 258 N CYS A 19 8.640 -0.747 -0.279 1.00 0.44 N ATOM 259 CA CYS A 19 8.358 -0.706 1.132 1.00 0.51 C ATOM 260 C CYS A 19 7.079 -1.478 1.428 1.00 0.38 C ATOM 261 O CYS A 19 6.057 -1.252 0.781 1.00 0.33 O ATOM 262 CB CYS A 19 8.206 0.735 1.582 1.00 0.69 C ATOM 263 SG CYS A 19 9.615 1.791 1.180 1.00 1.17 S ATOM 0 H CYS A 19 8.110 -0.072 -0.830 1.00 0.44 H new ATOM 0 HA CYS A 19 9.184 -1.166 1.675 1.00 0.51 H new ATOM 0 HB2 CYS A 19 7.310 1.154 1.124 1.00 0.69 H new ATOM 0 HB3 CYS A 19 8.050 0.752 2.661 1.00 0.69 H new ATOM 0 HG CYS A 19 10.117 2.280 2.275 1.00 1.17 H new ATOM 269 N PRO A 20 7.117 -2.397 2.404 1.00 0.39 N ATOM 270 CA PRO A 20 5.952 -3.207 2.769 1.00 0.35 C ATOM 271 C PRO A 20 4.968 -2.445 3.659 1.00 0.29 C ATOM 272 O PRO A 20 4.354 -3.013 4.566 1.00 0.37 O ATOM 273 CB PRO A 20 6.577 -4.373 3.534 1.00 0.48 C ATOM 274 CG PRO A 20 7.797 -3.791 4.168 1.00 0.55 C ATOM 275 CD PRO A 20 8.301 -2.732 3.223 1.00 0.53 C ATOM 0 HA PRO A 20 5.367 -3.507 1.900 1.00 0.35 H new ATOM 0 HB2 PRO A 20 5.891 -4.770 4.283 1.00 0.48 H new ATOM 0 HB3 PRO A 20 6.831 -5.196 2.866 1.00 0.48 H new ATOM 0 HG2 PRO A 20 7.562 -3.363 5.142 1.00 0.55 H new ATOM 0 HG3 PRO A 20 8.554 -4.558 4.331 1.00 0.55 H new ATOM 0 HD2 PRO A 20 8.675 -1.861 3.761 1.00 0.53 H new ATOM 0 HD3 PRO A 20 9.121 -3.102 2.608 1.00 0.53 H new ATOM 283 N TYR A 21 4.828 -1.152 3.402 1.00 0.26 N ATOM 284 CA TYR A 21 3.933 -0.313 4.150 1.00 0.27 C ATOM 285 C TYR A 21 2.968 0.372 3.204 1.00 0.37 C ATOM 286 O TYR A 21 3.156 0.350 1.984 1.00 0.60 O ATOM 287 CB TYR A 21 4.716 0.739 4.918 1.00 0.44 C ATOM 288 CG TYR A 21 5.835 0.202 5.782 1.00 0.49 C ATOM 289 CD1 TYR A 21 5.562 -0.461 6.969 1.00 0.96 C ATOM 290 CD2 TYR A 21 7.163 0.356 5.409 1.00 0.60 C ATOM 291 CE1 TYR A 21 6.576 -0.964 7.756 1.00 1.32 C ATOM 292 CE2 TYR A 21 8.184 -0.138 6.191 1.00 0.78 C ATOM 293 CZ TYR A 21 7.899 -0.763 7.372 1.00 1.14 C ATOM 294 OH TYR A 21 8.903 -1.305 8.146 1.00 1.51 O ATOM 0 H TYR A 21 5.338 -0.664 2.665 1.00 0.26 H new ATOM 0 HA TYR A 21 3.380 -0.932 4.856 1.00 0.27 H new ATOM 0 HB2 TYR A 21 5.137 1.449 4.206 1.00 0.44 H new ATOM 0 HB3 TYR A 21 4.024 1.295 5.551 1.00 0.44 H new ATOM 0 HD1 TYR A 21 4.536 -0.586 7.283 1.00 0.96 H new ATOM 0 HD2 TYR A 21 7.400 0.872 4.490 1.00 0.60 H new ATOM 0 HE1 TYR A 21 6.347 -1.508 8.660 1.00 1.32 H new ATOM 0 HE2 TYR A 21 9.210 -0.031 5.870 1.00 0.78 H new ATOM 0 HH TYR A 21 9.774 -1.084 7.754 1.00 1.51 H new ATOM 304 N GLY A 22 1.970 1.017 3.768 1.00 0.39 N ATOM 305 CA GLY A 22 0.984 1.687 2.961 1.00 0.50 C ATOM 306 C GLY A 22 -0.396 1.604 3.553 1.00 0.45 C ATOM 307 O GLY A 22 -0.747 0.621 4.208 1.00 0.57 O ATOM 0 H GLY A 22 1.824 1.089 4.775 1.00 0.39 H new ATOM 0 HA2 GLY A 22 1.264 2.734 2.845 1.00 0.50 H new ATOM 0 HA3 GLY A 22 0.975 1.247 1.964 1.00 0.50 H new ATOM 311 N LYS A 23 -1.179 2.643 3.338 1.00 0.42 N ATOM 312 CA LYS A 23 -2.553 2.667 3.790 1.00 0.42 C ATOM 313 C LYS A 23 -3.478 2.849 2.605 1.00 0.40 C ATOM 314 O LYS A 23 -3.261 3.723 1.774 1.00 0.54 O ATOM 315 CB LYS A 23 -2.763 3.807 4.761 1.00 0.52 C ATOM 316 CG LYS A 23 -3.309 3.381 6.113 1.00 0.71 C ATOM 317 CD LYS A 23 -3.414 4.568 7.050 1.00 1.57 C ATOM 318 CE LYS A 23 -2.059 5.213 7.271 1.00 2.04 C ATOM 319 NZ LYS A 23 -2.174 6.523 7.944 1.00 2.59 N ATOM 0 H LYS A 23 -0.882 3.487 2.849 1.00 0.42 H new ATOM 0 HA LYS A 23 -2.773 1.723 4.289 1.00 0.42 H new ATOM 0 HB2 LYS A 23 -1.814 4.321 4.911 1.00 0.52 H new ATOM 0 HB3 LYS A 23 -3.449 4.527 4.315 1.00 0.52 H new ATOM 0 HG2 LYS A 23 -4.291 2.924 5.986 1.00 0.71 H new ATOM 0 HG3 LYS A 23 -2.659 2.623 6.550 1.00 0.71 H new ATOM 0 HD2 LYS A 23 -4.106 5.302 6.636 1.00 1.57 H new ATOM 0 HD3 LYS A 23 -3.826 4.245 8.006 1.00 1.57 H new ATOM 0 HE2 LYS A 23 -1.435 4.550 7.871 1.00 2.04 H new ATOM 0 HE3 LYS A 23 -1.557 5.341 6.312 1.00 2.04 H new ATOM 0 HZ1 LYS A 23 -1.226 6.930 8.076 1.00 2.59 H new ATOM 0 HZ2 LYS A 23 -2.748 7.164 7.360 1.00 2.59 H new ATOM 0 HZ3 LYS A 23 -2.629 6.398 8.871 1.00 2.59 H new ATOM 333 N CYS A 24 -4.518 2.052 2.542 1.00 0.38 N ATOM 334 CA CYS A 24 -5.422 2.089 1.411 1.00 0.35 C ATOM 335 C CYS A 24 -6.625 2.964 1.732 1.00 0.36 C ATOM 336 O CYS A 24 -7.166 2.915 2.839 1.00 0.53 O ATOM 337 CB CYS A 24 -5.870 0.665 1.049 1.00 0.51 C ATOM 338 SG CYS A 24 -7.159 0.562 -0.242 1.00 0.57 S ATOM 0 H CYS A 24 -4.762 1.369 3.259 1.00 0.38 H new ATOM 0 HA CYS A 24 -4.903 2.517 0.554 1.00 0.35 H new ATOM 0 HB2 CYS A 24 -4.999 0.100 0.717 1.00 0.51 H new ATOM 0 HB3 CYS A 24 -6.241 0.177 1.951 1.00 0.51 H new ATOM 343 N MET A 25 -7.022 3.774 0.767 1.00 0.36 N ATOM 344 CA MET A 25 -8.179 4.635 0.905 1.00 0.50 C ATOM 345 C MET A 25 -9.374 3.880 0.368 1.00 0.69 C ATOM 346 O MET A 25 -9.216 2.734 -0.031 1.00 0.93 O ATOM 347 CB MET A 25 -7.953 5.955 0.155 1.00 0.68 C ATOM 348 CG MET A 25 -8.914 7.076 0.522 1.00 1.00 C ATOM 349 SD MET A 25 -9.065 7.309 2.306 1.00 2.05 S ATOM 350 CE MET A 25 -7.386 7.777 2.727 1.00 2.34 C ATOM 0 H MET A 25 -6.550 3.852 -0.134 1.00 0.36 H new ATOM 0 HA MET A 25 -8.352 4.895 1.949 1.00 0.50 H new ATOM 0 HB2 MET A 25 -6.934 6.293 0.345 1.00 0.68 H new ATOM 0 HB3 MET A 25 -8.032 5.765 -0.915 1.00 0.68 H new ATOM 0 HG2 MET A 25 -8.573 8.005 0.066 1.00 1.00 H new ATOM 0 HG3 MET A 25 -9.897 6.858 0.104 1.00 1.00 H new ATOM 0 HE1 MET A 25 -7.347 8.093 3.770 1.00 2.34 H new ATOM 0 HE2 MET A 25 -6.723 6.924 2.581 1.00 2.34 H new ATOM 0 HE3 MET A 25 -7.066 8.599 2.087 1.00 2.34 H new ATOM 360 N ASN A 26 -10.544 4.504 0.380 1.00 0.73 N ATOM 361 CA ASN A 26 -11.791 3.871 -0.064 1.00 0.98 C ATOM 362 C ASN A 26 -11.574 2.863 -1.182 1.00 0.94 C ATOM 363 O ASN A 26 -12.022 1.726 -1.075 1.00 1.33 O ATOM 364 CB ASN A 26 -12.811 4.927 -0.488 1.00 1.24 C ATOM 365 CG ASN A 26 -14.114 4.326 -0.986 1.00 1.98 C ATOM 366 OD1 ASN A 26 -15.019 4.026 -0.204 1.00 2.63 O ATOM 367 ND2 ASN A 26 -14.238 4.182 -2.296 1.00 2.59 N ATOM 0 H ASN A 26 -10.662 5.466 0.698 1.00 0.73 H new ATOM 0 HA ASN A 26 -12.182 3.318 0.790 1.00 0.98 H new ATOM 0 HB2 ASN A 26 -13.019 5.583 0.357 1.00 1.24 H new ATOM 0 HB3 ASN A 26 -12.379 5.547 -1.274 1.00 1.24 H new ATOM 0 HD21 ASN A 26 -15.104 3.812 -2.689 1.00 2.59 H new ATOM 0 HD22 ASN A 26 -13.468 4.441 -2.913 1.00 2.59 H new ATOM 374 N ARG A 27 -10.881 3.265 -2.243 1.00 0.67 N ATOM 375 CA ARG A 27 -10.516 2.330 -3.303 1.00 0.69 C ATOM 376 C ARG A 27 -9.101 2.577 -3.824 1.00 0.73 C ATOM 377 O ARG A 27 -8.718 2.029 -4.858 1.00 0.99 O ATOM 378 CB ARG A 27 -11.505 2.409 -4.466 1.00 0.81 C ATOM 379 CG ARG A 27 -12.849 1.729 -4.213 1.00 1.34 C ATOM 380 CD ARG A 27 -12.722 0.214 -4.096 1.00 1.23 C ATOM 381 NE ARG A 27 -12.223 -0.200 -2.786 1.00 1.00 N ATOM 382 CZ ARG A 27 -12.091 -1.464 -2.402 1.00 1.31 C ATOM 383 NH1 ARG A 27 -12.412 -2.451 -3.226 1.00 2.08 N ATOM 384 NH2 ARG A 27 -11.650 -1.745 -1.182 1.00 1.65 N ATOM 0 H ARG A 27 -10.563 4.223 -2.392 1.00 0.67 H new ATOM 0 HA ARG A 27 -10.550 1.333 -2.864 1.00 0.69 H new ATOM 0 HB2 ARG A 27 -11.684 3.458 -4.702 1.00 0.81 H new ATOM 0 HB3 ARG A 27 -11.046 1.958 -5.346 1.00 0.81 H new ATOM 0 HG2 ARG A 27 -13.287 2.126 -3.297 1.00 1.34 H new ATOM 0 HG3 ARG A 27 -13.534 1.972 -5.025 1.00 1.34 H new ATOM 0 HD2 ARG A 27 -13.695 -0.245 -4.274 1.00 1.23 H new ATOM 0 HD3 ARG A 27 -12.050 -0.153 -4.871 1.00 1.23 H new ATOM 0 HE ARG A 27 -11.959 0.530 -2.124 1.00 1.00 H new ATOM 0 HH11 ARG A 27 -12.763 -2.241 -4.161 1.00 2.08 H new ATOM 0 HH12 ARG A 27 -12.308 -3.420 -2.926 1.00 2.08 H new ATOM 0 HH21 ARG A 27 -11.412 -0.990 -0.539 1.00 1.65 H new ATOM 0 HH22 ARG A 27 -11.549 -2.716 -0.887 1.00 1.65 H new ATOM 398 N LYS A 28 -8.307 3.390 -3.119 1.00 0.61 N ATOM 399 CA LYS A 28 -6.959 3.696 -3.587 1.00 0.68 C ATOM 400 C LYS A 28 -5.962 3.687 -2.451 1.00 0.63 C ATOM 401 O LYS A 28 -6.079 4.446 -1.506 1.00 1.05 O ATOM 402 CB LYS A 28 -6.866 5.054 -4.230 1.00 0.84 C ATOM 403 CG LYS A 28 -7.958 5.395 -5.226 1.00 1.18 C ATOM 404 CD LYS A 28 -7.615 6.682 -5.952 1.00 1.79 C ATOM 405 CE LYS A 28 -7.278 7.788 -4.966 1.00 1.94 C ATOM 406 NZ LYS A 28 -6.643 8.949 -5.630 1.00 1.65 N ATOM 0 H LYS A 28 -8.570 3.838 -2.241 1.00 0.61 H new ATOM 0 HA LYS A 28 -6.730 2.919 -4.317 1.00 0.68 H new ATOM 0 HB2 LYS A 28 -6.872 5.808 -3.443 1.00 0.84 H new ATOM 0 HB3 LYS A 28 -5.904 5.129 -4.736 1.00 0.84 H new ATOM 0 HG2 LYS A 28 -8.074 4.583 -5.944 1.00 1.18 H new ATOM 0 HG3 LYS A 28 -8.912 5.502 -4.710 1.00 1.18 H new ATOM 0 HD2 LYS A 28 -6.769 6.514 -6.619 1.00 1.79 H new ATOM 0 HD3 LYS A 28 -8.456 6.988 -6.575 1.00 1.79 H new ATOM 0 HE2 LYS A 28 -8.188 8.112 -4.460 1.00 1.94 H new ATOM 0 HE3 LYS A 28 -6.609 7.398 -4.199 1.00 1.94 H new ATOM 0 HZ1 LYS A 28 -6.430 9.680 -4.922 1.00 1.65 H new ATOM 0 HZ2 LYS A 28 -5.761 8.646 -6.091 1.00 1.65 H new ATOM 0 HZ3 LYS A 28 -7.291 9.338 -6.344 1.00 1.65 H new ATOM 420 N CYS A 29 -4.949 2.886 -2.590 1.00 0.58 N ATOM 421 CA CYS A 29 -3.931 2.744 -1.561 1.00 0.56 C ATOM 422 C CYS A 29 -2.840 3.782 -1.734 1.00 0.50 C ATOM 423 O CYS A 29 -2.512 4.190 -2.851 1.00 0.56 O ATOM 424 CB CYS A 29 -3.302 1.356 -1.607 1.00 0.83 C ATOM 425 SG CYS A 29 -2.319 0.926 -0.131 1.00 1.23 S ATOM 0 H CYS A 29 -4.794 2.307 -3.415 1.00 0.58 H new ATOM 0 HA CYS A 29 -4.420 2.889 -0.598 1.00 0.56 H new ATOM 0 HB2 CYS A 29 -4.093 0.616 -1.731 1.00 0.83 H new ATOM 0 HB3 CYS A 29 -2.662 1.289 -2.487 1.00 0.83 H new ATOM 430 N LYS A 30 -2.303 4.225 -0.622 1.00 0.51 N ATOM 431 CA LYS A 30 -1.135 5.074 -0.621 1.00 0.56 C ATOM 432 C LYS A 30 -0.064 4.417 0.205 1.00 0.62 C ATOM 433 O LYS A 30 -0.130 4.367 1.434 1.00 0.90 O ATOM 434 CB LYS A 30 -1.440 6.432 -0.050 1.00 0.66 C ATOM 435 CG LYS A 30 -0.774 7.594 -0.776 1.00 0.79 C ATOM 436 CD LYS A 30 0.741 7.577 -0.665 1.00 1.31 C ATOM 437 CE LYS A 30 1.236 8.170 0.649 1.00 1.99 C ATOM 438 NZ LYS A 30 1.085 7.242 1.804 1.00 2.72 N ATOM 0 H LYS A 30 -2.663 4.007 0.307 1.00 0.51 H new ATOM 0 HA LYS A 30 -0.803 5.210 -1.650 1.00 0.56 H new ATOM 0 HB2 LYS A 30 -2.519 6.583 -0.065 1.00 0.66 H new ATOM 0 HB3 LYS A 30 -1.130 6.449 0.995 1.00 0.66 H new ATOM 0 HG2 LYS A 30 -1.055 7.566 -1.829 1.00 0.79 H new ATOM 0 HG3 LYS A 30 -1.151 8.532 -0.370 1.00 0.79 H new ATOM 0 HD2 LYS A 30 1.097 6.551 -0.754 1.00 1.31 H new ATOM 0 HD3 LYS A 30 1.169 8.136 -1.497 1.00 1.31 H new ATOM 0 HE2 LYS A 30 2.286 8.442 0.545 1.00 1.99 H new ATOM 0 HE3 LYS A 30 0.687 9.089 0.855 1.00 1.99 H new ATOM 0 HZ1 LYS A 30 1.769 7.496 2.545 1.00 2.72 H new ATOM 0 HZ2 LYS A 30 0.120 7.315 2.184 1.00 2.72 H new ATOM 0 HZ3 LYS A 30 1.261 6.266 1.491 1.00 2.72 H new ATOM 452 N CYS A 31 0.914 3.943 -0.480 1.00 0.48 N ATOM 453 CA CYS A 31 1.990 3.179 0.085 1.00 0.49 C ATOM 454 C CYS A 31 2.986 4.086 0.785 1.00 0.56 C ATOM 455 O CYS A 31 2.855 5.312 0.754 1.00 0.69 O ATOM 456 CB CYS A 31 2.686 2.434 -1.031 1.00 0.62 C ATOM 457 SG CYS A 31 1.562 1.716 -2.270 1.00 1.39 S ATOM 0 H CYS A 31 0.999 4.076 -1.488 1.00 0.48 H new ATOM 0 HA CYS A 31 1.588 2.481 0.820 1.00 0.49 H new ATOM 0 HB2 CYS A 31 3.373 3.115 -1.533 1.00 0.62 H new ATOM 0 HB3 CYS A 31 3.288 1.635 -0.598 1.00 0.62 H new ATOM 462 N ASN A 32 3.968 3.477 1.428 1.00 0.64 N ATOM 463 CA ASN A 32 5.103 4.219 1.967 1.00 0.87 C ATOM 464 C ASN A 32 5.984 4.701 0.814 1.00 1.12 C ATOM 465 O ASN A 32 7.026 4.115 0.521 1.00 1.42 O ATOM 466 CB ASN A 32 5.916 3.342 2.928 1.00 1.14 C ATOM 467 CG ASN A 32 7.033 4.096 3.628 1.00 1.58 C ATOM 468 OD1 ASN A 32 6.828 4.711 4.675 1.00 2.12 O ATOM 469 ND2 ASN A 32 8.221 4.028 3.068 1.00 1.83 N ATOM 0 H ASN A 32 4.005 2.471 1.591 1.00 0.64 H new ATOM 0 HA ASN A 32 4.734 5.079 2.526 1.00 0.87 H new ATOM 0 HB2 ASN A 32 5.247 2.919 3.677 1.00 1.14 H new ATOM 0 HB3 ASN A 32 6.343 2.506 2.374 1.00 1.14 H new ATOM 0 HD21 ASN A 32 9.017 4.496 3.502 1.00 1.83 H new ATOM 0 HD22 ASN A 32 8.347 3.507 2.200 1.00 1.83 H new