USER MOD reduce.3.24.130724 H: found=0, std=0, add=215, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 214 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 ARG N :NH3+ 164:sc= -0.155 (180deg=-0.772) USER MOD Single : A 8 MET CE :methyl -169:sc= -0.037 (180deg=-0.32) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 SER OG : rot 180:sc= -0.395 USER MOD Single : A 25 HIS : no HD1:sc= -0.615! C(o=-0.62!,f=-5.4!) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 4.346 7.563 -9.808 1.00 0.00 N ATOM 2 CA ARG A 1 4.638 6.110 -9.659 1.00 0.00 C ATOM 3 C ARG A 1 5.735 5.902 -8.620 1.00 0.00 C ATOM 4 O ARG A 1 6.406 4.889 -8.593 1.00 0.00 O ATOM 5 CB ARG A 1 5.074 5.498 -11.002 1.00 0.00 C ATOM 6 CG ARG A 1 6.311 6.214 -11.563 1.00 0.00 C ATOM 7 CD ARG A 1 6.633 5.650 -12.951 1.00 0.00 C ATOM 8 NE ARG A 1 5.490 5.938 -13.863 1.00 0.00 N ATOM 9 CZ ARG A 1 5.575 5.623 -15.127 1.00 0.00 C ATOM 10 NH1 ARG A 1 6.220 4.540 -15.467 1.00 0.00 N ATOM 11 NH2 ARG A 1 5.004 6.397 -16.010 1.00 0.00 N ATOM 0 H1 ARG A 1 3.811 7.721 -10.686 1.00 0.00 H new ATOM 0 H2 ARG A 1 3.784 7.889 -8.996 1.00 0.00 H new ATOM 0 H3 ARG A 1 5.239 8.094 -9.846 1.00 0.00 H new ATOM 0 HA ARG A 1 3.727 5.611 -9.330 1.00 0.00 H new ATOM 0 HB2 ARG A 1 5.293 4.439 -10.868 1.00 0.00 H new ATOM 0 HB3 ARG A 1 4.255 5.566 -11.718 1.00 0.00 H new ATOM 0 HG2 ARG A 1 6.128 7.287 -11.627 1.00 0.00 H new ATOM 0 HG3 ARG A 1 7.161 6.075 -10.895 1.00 0.00 H new ATOM 0 HD2 ARG A 1 7.547 6.099 -13.338 1.00 0.00 H new ATOM 0 HD3 ARG A 1 6.807 4.576 -12.891 1.00 0.00 H new ATOM 0 HE ARG A 1 4.645 6.379 -13.501 1.00 0.00 H new ATOM 0 HH11 ARG A 1 6.648 3.955 -14.749 1.00 0.00 H new ATOM 0 HH12 ARG A 1 6.296 4.279 -16.450 1.00 0.00 H new ATOM 0 HH21 ARG A 1 4.502 7.232 -15.708 1.00 0.00 H new ATOM 0 HH22 ARG A 1 5.060 6.167 -17.002 1.00 0.00 H new ATOM 27 N VAL A 2 5.874 6.862 -7.743 1.00 0.00 N ATOM 28 CA VAL A 2 6.927 6.738 -6.686 1.00 0.00 C ATOM 29 C VAL A 2 6.387 5.782 -5.627 1.00 0.00 C ATOM 30 O VAL A 2 5.582 6.161 -4.795 1.00 0.00 O ATOM 31 CB VAL A 2 7.254 8.117 -6.059 1.00 0.00 C ATOM 32 CG1 VAL A 2 8.293 7.936 -4.942 1.00 0.00 C ATOM 33 CG2 VAL A 2 7.869 9.050 -7.116 1.00 0.00 C ATOM 0 H VAL A 2 5.315 7.714 -7.710 1.00 0.00 H new ATOM 0 HA VAL A 2 7.854 6.359 -7.116 1.00 0.00 H new ATOM 0 HB VAL A 2 6.330 8.545 -5.670 1.00 0.00 H new ATOM 0 HG11 VAL A 2 8.524 8.905 -4.500 1.00 0.00 H new ATOM 0 HG12 VAL A 2 7.891 7.274 -4.175 1.00 0.00 H new ATOM 0 HG13 VAL A 2 9.202 7.501 -5.357 1.00 0.00 H new ATOM 0 HG21 VAL A 2 8.094 10.015 -6.663 1.00 0.00 H new ATOM 0 HG22 VAL A 2 8.787 8.607 -7.502 1.00 0.00 H new ATOM 0 HG23 VAL A 2 7.162 9.189 -7.934 1.00 0.00 H new ATOM 43 N CYS A 3 6.788 4.535 -5.733 1.00 0.00 N ATOM 44 CA CYS A 3 6.326 3.504 -4.751 1.00 0.00 C ATOM 45 C CYS A 3 7.317 2.337 -4.581 1.00 0.00 C ATOM 46 O CYS A 3 7.223 1.359 -5.296 1.00 0.00 O ATOM 47 CB CYS A 3 5.020 2.892 -5.296 1.00 0.00 C ATOM 48 SG CYS A 3 4.240 1.618 -4.276 1.00 0.00 S ATOM 0 H CYS A 3 7.416 4.188 -6.458 1.00 0.00 H new ATOM 0 HA CYS A 3 6.214 4.003 -3.788 1.00 0.00 H new ATOM 0 HB2 CYS A 3 4.301 3.698 -5.444 1.00 0.00 H new ATOM 0 HB3 CYS A 3 5.227 2.465 -6.277 1.00 0.00 H new ATOM 53 N PRO A 4 8.308 2.463 -3.724 1.00 0.00 N ATOM 54 CA PRO A 4 9.263 1.342 -3.538 1.00 0.00 C ATOM 55 C PRO A 4 8.515 0.068 -3.108 1.00 0.00 C ATOM 56 O PRO A 4 7.535 0.131 -2.390 1.00 0.00 O ATOM 57 CB PRO A 4 10.235 1.859 -2.454 1.00 0.00 C ATOM 58 CG PRO A 4 10.128 3.401 -2.499 1.00 0.00 C ATOM 59 CD PRO A 4 8.702 3.712 -3.019 1.00 0.00 C ATOM 0 HA PRO A 4 9.795 1.064 -4.448 1.00 0.00 H new ATOM 0 HB2 PRO A 4 9.964 1.476 -1.470 1.00 0.00 H new ATOM 0 HB3 PRO A 4 11.255 1.531 -2.654 1.00 0.00 H new ATOM 0 HG2 PRO A 4 10.286 3.833 -1.511 1.00 0.00 H new ATOM 0 HG3 PRO A 4 10.885 3.826 -3.158 1.00 0.00 H new ATOM 0 HD2 PRO A 4 8.019 3.944 -2.202 1.00 0.00 H new ATOM 0 HD3 PRO A 4 8.698 4.570 -3.691 1.00 0.00 H new ATOM 67 N ARG A 5 8.997 -1.068 -3.551 1.00 0.00 N ATOM 68 CA ARG A 5 8.322 -2.367 -3.182 1.00 0.00 C ATOM 69 C ARG A 5 8.674 -2.744 -1.729 1.00 0.00 C ATOM 70 O ARG A 5 9.833 -2.983 -1.447 1.00 0.00 O ATOM 71 CB ARG A 5 8.759 -3.548 -4.095 1.00 0.00 C ATOM 72 CG ARG A 5 8.361 -3.301 -5.561 1.00 0.00 C ATOM 73 CD ARG A 5 8.592 -4.571 -6.394 1.00 0.00 C ATOM 74 NE ARG A 5 7.686 -5.647 -5.900 1.00 0.00 N ATOM 75 CZ ARG A 5 7.646 -6.795 -6.524 1.00 0.00 C ATOM 76 NH1 ARG A 5 8.699 -7.565 -6.494 1.00 0.00 N ATOM 77 NH2 ARG A 5 6.554 -7.137 -7.150 1.00 0.00 N ATOM 0 H ARG A 5 9.820 -1.159 -4.147 1.00 0.00 H new ATOM 0 HA ARG A 5 7.251 -2.206 -3.306 1.00 0.00 H new ATOM 0 HB2 ARG A 5 9.839 -3.682 -4.027 1.00 0.00 H new ATOM 0 HB3 ARG A 5 8.300 -4.472 -3.742 1.00 0.00 H new ATOM 0 HG2 ARG A 5 7.313 -3.006 -5.616 1.00 0.00 H new ATOM 0 HG3 ARG A 5 8.946 -2.477 -5.970 1.00 0.00 H new ATOM 0 HD2 ARG A 5 8.399 -4.370 -7.448 1.00 0.00 H new ATOM 0 HD3 ARG A 5 9.632 -4.889 -6.316 1.00 0.00 H new ATOM 0 HE ARG A 5 7.101 -5.488 -5.080 1.00 0.00 H new ATOM 0 HH11 ARG A 5 9.534 -7.267 -5.990 1.00 0.00 H new ATOM 0 HH12 ARG A 5 8.687 -8.464 -6.975 1.00 0.00 H new ATOM 0 HH21 ARG A 5 5.748 -6.512 -7.148 1.00 0.00 H new ATOM 0 HH22 ARG A 5 6.506 -8.029 -7.642 1.00 0.00 H new ATOM 91 N ILE A 6 7.714 -2.760 -0.815 1.00 0.00 N ATOM 92 CA ILE A 6 8.017 -3.126 0.608 1.00 0.00 C ATOM 93 C ILE A 6 6.867 -3.971 1.189 1.00 0.00 C ATOM 94 O ILE A 6 5.833 -3.457 1.560 1.00 0.00 O ATOM 95 CB ILE A 6 8.193 -1.830 1.436 1.00 0.00 C ATOM 96 CG1 ILE A 6 9.095 -0.823 0.692 1.00 0.00 C ATOM 97 CG2 ILE A 6 8.818 -2.171 2.809 1.00 0.00 C ATOM 98 CD1 ILE A 6 9.376 0.429 1.547 1.00 0.00 C ATOM 0 H ILE A 6 6.737 -2.534 -1.001 1.00 0.00 H new ATOM 0 HA ILE A 6 8.935 -3.712 0.648 1.00 0.00 H new ATOM 0 HB ILE A 6 7.213 -1.376 1.581 1.00 0.00 H new ATOM 0 HG12 ILE A 6 10.037 -1.303 0.429 1.00 0.00 H new ATOM 0 HG13 ILE A 6 8.617 -0.527 -0.242 1.00 0.00 H new ATOM 0 HG21 ILE A 6 8.941 -1.257 3.390 1.00 0.00 H new ATOM 0 HG22 ILE A 6 8.163 -2.857 3.346 1.00 0.00 H new ATOM 0 HG23 ILE A 6 9.791 -2.639 2.660 1.00 0.00 H new ATOM 0 HD11 ILE A 6 10.014 1.115 0.990 1.00 0.00 H new ATOM 0 HD12 ILE A 6 8.435 0.924 1.788 1.00 0.00 H new ATOM 0 HD13 ILE A 6 9.878 0.135 2.469 1.00 0.00 H new ATOM 110 N LEU A 7 7.086 -5.265 1.234 1.00 0.00 N ATOM 111 CA LEU A 7 6.064 -6.228 1.775 1.00 0.00 C ATOM 112 C LEU A 7 5.461 -5.728 3.110 1.00 0.00 C ATOM 113 O LEU A 7 6.136 -5.773 4.120 1.00 0.00 O ATOM 114 CB LEU A 7 6.805 -7.570 2.007 1.00 0.00 C ATOM 115 CG LEU A 7 5.919 -8.814 2.289 1.00 0.00 C ATOM 116 CD1 LEU A 7 5.236 -8.744 3.673 1.00 0.00 C ATOM 117 CD2 LEU A 7 4.886 -9.076 1.166 1.00 0.00 C ATOM 0 H LEU A 7 7.948 -5.706 0.912 1.00 0.00 H new ATOM 0 HA LEU A 7 5.237 -6.333 1.072 1.00 0.00 H new ATOM 0 HB2 LEU A 7 7.415 -7.779 1.128 1.00 0.00 H new ATOM 0 HB3 LEU A 7 7.488 -7.441 2.846 1.00 0.00 H new ATOM 0 HG LEU A 7 6.598 -9.667 2.303 1.00 0.00 H new ATOM 0 HD11 LEU A 7 4.628 -9.636 3.824 1.00 0.00 H new ATOM 0 HD12 LEU A 7 5.997 -8.687 4.452 1.00 0.00 H new ATOM 0 HD13 LEU A 7 4.601 -7.859 3.721 1.00 0.00 H new ATOM 0 HD21 LEU A 7 4.294 -9.957 1.415 1.00 0.00 H new ATOM 0 HD22 LEU A 7 4.228 -8.212 1.068 1.00 0.00 H new ATOM 0 HD23 LEU A 7 5.408 -9.244 0.224 1.00 0.00 H new ATOM 129 N MET A 8 4.243 -5.204 3.111 1.00 0.00 N ATOM 130 CA MET A 8 3.613 -4.711 4.393 1.00 0.00 C ATOM 131 C MET A 8 2.074 -4.812 4.243 1.00 0.00 C ATOM 132 O MET A 8 1.555 -4.487 3.189 1.00 0.00 O ATOM 133 CB MET A 8 4.135 -3.274 4.727 1.00 0.00 C ATOM 134 CG MET A 8 3.130 -2.130 4.493 1.00 0.00 C ATOM 135 SD MET A 8 3.783 -0.441 4.566 1.00 0.00 S ATOM 136 CE MET A 8 4.524 -0.525 6.217 1.00 0.00 C ATOM 0 H MET A 8 3.661 -5.098 2.280 1.00 0.00 H new ATOM 0 HA MET A 8 3.896 -5.326 5.247 1.00 0.00 H new ATOM 0 HB2 MET A 8 4.445 -3.253 5.772 1.00 0.00 H new ATOM 0 HB3 MET A 8 5.024 -3.081 4.127 1.00 0.00 H new ATOM 0 HG2 MET A 8 2.672 -2.275 3.515 1.00 0.00 H new ATOM 0 HG3 MET A 8 2.335 -2.219 5.234 1.00 0.00 H new ATOM 0 HE1 MET A 8 4.813 0.476 6.538 1.00 0.00 H new ATOM 0 HE2 MET A 8 3.800 -0.937 6.920 1.00 0.00 H new ATOM 0 HE3 MET A 8 5.406 -1.165 6.188 1.00 0.00 H new ATOM 146 N GLU A 9 1.352 -5.225 5.278 1.00 0.00 N ATOM 147 CA GLU A 9 -0.145 -5.333 5.133 1.00 0.00 C ATOM 148 C GLU A 9 -0.717 -3.914 5.130 1.00 0.00 C ATOM 149 O GLU A 9 -0.053 -3.018 5.613 1.00 0.00 O ATOM 150 CB GLU A 9 -0.801 -6.135 6.293 1.00 0.00 C ATOM 151 CG GLU A 9 -0.393 -7.620 6.267 1.00 0.00 C ATOM 152 CD GLU A 9 -1.044 -8.333 7.455 1.00 0.00 C ATOM 153 OE1 GLU A 9 -2.230 -8.110 7.634 1.00 0.00 O ATOM 154 OE2 GLU A 9 -0.321 -9.063 8.114 1.00 0.00 O ATOM 0 H GLU A 9 1.726 -5.484 6.191 1.00 0.00 H new ATOM 0 HA GLU A 9 -0.362 -5.866 4.207 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -0.511 -5.696 7.247 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -1.886 -6.055 6.222 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -0.708 -8.081 5.331 1.00 0.00 H new ATOM 0 HG3 GLU A 9 0.692 -7.714 6.319 1.00 0.00 H new ATOM 161 N CYS A 10 -1.893 -3.695 4.575 1.00 0.00 N ATOM 162 CA CYS A 10 -2.477 -2.319 4.550 1.00 0.00 C ATOM 163 C CYS A 10 -3.995 -2.371 4.759 1.00 0.00 C ATOM 164 O CYS A 10 -4.648 -3.268 4.266 1.00 0.00 O ATOM 165 CB CYS A 10 -2.200 -1.762 3.156 1.00 0.00 C ATOM 166 SG CYS A 10 -2.825 -2.709 1.743 1.00 0.00 S ATOM 0 H CYS A 10 -2.470 -4.415 4.139 1.00 0.00 H new ATOM 0 HA CYS A 10 -2.043 -1.706 5.340 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -2.623 -0.759 3.103 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -1.121 -1.659 3.042 1.00 0.00 H new ATOM 171 N LYS A 11 -4.534 -1.417 5.492 1.00 0.00 N ATOM 172 CA LYS A 11 -6.016 -1.385 5.745 1.00 0.00 C ATOM 173 C LYS A 11 -6.683 -0.426 4.757 1.00 0.00 C ATOM 174 O LYS A 11 -7.857 -0.546 4.467 1.00 0.00 O ATOM 175 CB LYS A 11 -6.280 -0.876 7.179 1.00 0.00 C ATOM 176 CG LYS A 11 -5.830 -1.932 8.198 1.00 0.00 C ATOM 177 CD LYS A 11 -6.233 -1.503 9.618 1.00 0.00 C ATOM 178 CE LYS A 11 -5.567 -0.172 10.010 1.00 0.00 C ATOM 179 NZ LYS A 11 -5.530 -0.045 11.493 1.00 0.00 N ATOM 0 H LYS A 11 -4.009 -0.658 5.926 1.00 0.00 H new ATOM 0 HA LYS A 11 -6.422 -2.389 5.622 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -5.743 0.057 7.348 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -7.341 -0.661 7.309 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -6.282 -2.895 7.959 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -4.749 -2.064 8.143 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -7.317 -1.401 9.676 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -5.948 -2.278 10.329 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -4.555 -0.128 9.607 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -6.119 0.663 9.578 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -5.079 0.855 11.753 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -6.500 -0.068 11.868 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -4.985 -0.834 11.895 1.00 0.00 H new ATOM 193 N LYS A 12 -5.912 0.500 4.248 1.00 0.00 N ATOM 194 CA LYS A 12 -6.446 1.490 3.271 1.00 0.00 C ATOM 195 C LYS A 12 -5.276 2.201 2.585 1.00 0.00 C ATOM 196 O LYS A 12 -4.154 2.107 3.042 1.00 0.00 O ATOM 197 CB LYS A 12 -7.339 2.498 4.015 1.00 0.00 C ATOM 198 CG LYS A 12 -6.657 3.020 5.289 1.00 0.00 C ATOM 199 CD LYS A 12 -7.592 3.987 6.035 1.00 0.00 C ATOM 200 CE LYS A 12 -7.933 5.233 5.195 1.00 0.00 C ATOM 201 NZ LYS A 12 -8.296 6.365 6.093 1.00 0.00 N ATOM 0 H LYS A 12 -4.923 0.612 4.472 1.00 0.00 H new ATOM 0 HA LYS A 12 -7.043 0.989 2.509 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -7.572 3.335 3.357 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -8.286 2.024 4.275 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -6.394 2.184 5.938 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -5.728 3.528 5.031 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -8.513 3.467 6.300 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -7.121 4.298 6.968 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -7.080 5.509 4.574 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -8.760 5.013 4.520 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -8.525 7.203 5.521 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -9.122 6.102 6.667 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -7.495 6.582 6.719 1.00 0.00 H new ATOM 215 N ASP A 13 -5.536 2.888 1.499 1.00 0.00 N ATOM 216 CA ASP A 13 -4.426 3.592 0.798 1.00 0.00 C ATOM 217 C ASP A 13 -3.543 4.435 1.732 1.00 0.00 C ATOM 218 O ASP A 13 -2.337 4.425 1.576 1.00 0.00 O ATOM 219 CB ASP A 13 -5.011 4.427 -0.349 1.00 0.00 C ATOM 220 CG ASP A 13 -5.733 3.497 -1.327 1.00 0.00 C ATOM 221 OD1 ASP A 13 -5.027 2.881 -2.107 1.00 0.00 O ATOM 222 OD2 ASP A 13 -6.948 3.453 -1.235 1.00 0.00 O ATOM 0 H ASP A 13 -6.458 2.989 1.075 1.00 0.00 H new ATOM 0 HA ASP A 13 -3.753 2.836 0.394 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -5.704 5.172 0.043 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -4.217 4.969 -0.862 1.00 0.00 H new ATOM 227 N SER A 14 -4.117 5.135 2.681 1.00 0.00 N ATOM 228 CA SER A 14 -3.245 5.953 3.591 1.00 0.00 C ATOM 229 C SER A 14 -2.249 5.094 4.388 1.00 0.00 C ATOM 230 O SER A 14 -1.163 5.552 4.685 1.00 0.00 O ATOM 231 CB SER A 14 -4.095 6.745 4.596 1.00 0.00 C ATOM 232 OG SER A 14 -4.793 5.749 5.332 1.00 0.00 O ATOM 0 H SER A 14 -5.119 5.178 2.865 1.00 0.00 H new ATOM 0 HA SER A 14 -2.687 6.627 2.941 1.00 0.00 H new ATOM 0 HB2 SER A 14 -3.472 7.357 5.248 1.00 0.00 H new ATOM 0 HB3 SER A 14 -4.784 7.420 4.088 1.00 0.00 H new ATOM 0 HG SER A 14 -5.363 6.178 6.004 1.00 0.00 H new ATOM 238 N ASP A 15 -2.612 3.883 4.729 1.00 0.00 N ATOM 239 CA ASP A 15 -1.670 3.025 5.506 1.00 0.00 C ATOM 240 C ASP A 15 -0.322 2.865 4.801 1.00 0.00 C ATOM 241 O ASP A 15 0.683 2.648 5.446 1.00 0.00 O ATOM 242 CB ASP A 15 -2.285 1.627 5.721 1.00 0.00 C ATOM 243 CG ASP A 15 -1.371 0.796 6.629 1.00 0.00 C ATOM 244 OD1 ASP A 15 -0.457 0.202 6.083 1.00 0.00 O ATOM 245 OD2 ASP A 15 -1.643 0.798 7.819 1.00 0.00 O ATOM 0 H ASP A 15 -3.511 3.456 4.505 1.00 0.00 H new ATOM 0 HA ASP A 15 -1.501 3.520 6.462 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -3.274 1.719 6.170 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -2.416 1.125 4.762 1.00 0.00 H new ATOM 250 N CYS A 16 -0.300 2.993 3.494 1.00 0.00 N ATOM 251 CA CYS A 16 0.990 2.843 2.737 1.00 0.00 C ATOM 252 C CYS A 16 1.681 4.208 2.558 1.00 0.00 C ATOM 253 O CYS A 16 1.047 5.237 2.674 1.00 0.00 O ATOM 254 CB CYS A 16 0.673 2.220 1.375 1.00 0.00 C ATOM 255 SG CYS A 16 -0.267 0.676 1.377 1.00 0.00 S ATOM 0 H CYS A 16 -1.117 3.195 2.918 1.00 0.00 H new ATOM 0 HA CYS A 16 1.673 2.201 3.294 1.00 0.00 H new ATOM 0 HB2 CYS A 16 0.119 2.953 0.788 1.00 0.00 H new ATOM 0 HB3 CYS A 16 1.615 2.042 0.856 1.00 0.00 H new ATOM 260 N LEU A 17 2.970 4.182 2.296 1.00 0.00 N ATOM 261 CA LEU A 17 3.792 5.416 2.101 1.00 0.00 C ATOM 262 C LEU A 17 3.866 5.791 0.613 1.00 0.00 C ATOM 263 O LEU A 17 3.420 5.060 -0.247 1.00 0.00 O ATOM 264 CB LEU A 17 5.194 5.050 2.638 1.00 0.00 C ATOM 265 CG LEU A 17 5.113 4.293 3.984 1.00 0.00 C ATOM 266 CD1 LEU A 17 6.539 4.053 4.499 1.00 0.00 C ATOM 267 CD2 LEU A 17 4.313 5.098 5.024 1.00 0.00 C ATOM 0 H LEU A 17 3.503 3.317 2.207 1.00 0.00 H new ATOM 0 HA LEU A 17 3.365 6.276 2.617 1.00 0.00 H new ATOM 0 HB2 LEU A 17 5.715 4.434 1.905 1.00 0.00 H new ATOM 0 HB3 LEU A 17 5.783 5.958 2.767 1.00 0.00 H new ATOM 0 HG LEU A 17 4.601 3.343 3.828 1.00 0.00 H new ATOM 0 HD11 LEU A 17 6.498 3.520 5.449 1.00 0.00 H new ATOM 0 HD12 LEU A 17 7.093 3.459 3.772 1.00 0.00 H new ATOM 0 HD13 LEU A 17 7.040 5.010 4.642 1.00 0.00 H new ATOM 0 HD21 LEU A 17 4.272 4.542 5.961 1.00 0.00 H new ATOM 0 HD22 LEU A 17 4.799 6.059 5.193 1.00 0.00 H new ATOM 0 HD23 LEU A 17 3.301 5.264 4.656 1.00 0.00 H new ATOM 279 N ALA A 18 4.352 6.970 0.334 1.00 0.00 N ATOM 280 CA ALA A 18 4.473 7.424 -1.087 1.00 0.00 C ATOM 281 C ALA A 18 3.144 7.222 -1.858 1.00 0.00 C ATOM 282 O ALA A 18 2.117 7.051 -1.238 1.00 0.00 O ATOM 283 CB ALA A 18 5.651 6.625 -1.668 1.00 0.00 C ATOM 0 H ALA A 18 4.673 7.643 1.030 1.00 0.00 H new ATOM 0 HA ALA A 18 4.666 8.494 -1.170 1.00 0.00 H new ATOM 0 HB1 ALA A 18 5.801 6.905 -2.711 1.00 0.00 H new ATOM 0 HB2 ALA A 18 6.555 6.844 -1.100 1.00 0.00 H new ATOM 0 HB3 ALA A 18 5.433 5.559 -1.606 1.00 0.00 H new ATOM 289 N GLU A 19 3.149 7.245 -3.171 1.00 0.00 N ATOM 290 CA GLU A 19 1.888 7.062 -3.957 1.00 0.00 C ATOM 291 C GLU A 19 1.457 5.583 -4.007 1.00 0.00 C ATOM 292 O GLU A 19 0.655 5.197 -4.836 1.00 0.00 O ATOM 293 CB GLU A 19 2.208 7.557 -5.388 1.00 0.00 C ATOM 294 CG GLU A 19 0.936 7.956 -6.158 1.00 0.00 C ATOM 295 CD GLU A 19 0.327 9.228 -5.563 1.00 0.00 C ATOM 296 OE1 GLU A 19 1.013 10.236 -5.628 1.00 0.00 O ATOM 297 OE2 GLU A 19 -0.790 9.124 -5.084 1.00 0.00 O ATOM 0 H GLU A 19 3.986 7.385 -3.738 1.00 0.00 H new ATOM 0 HA GLU A 19 1.068 7.613 -3.497 1.00 0.00 H new ATOM 0 HB2 GLU A 19 2.882 8.412 -5.334 1.00 0.00 H new ATOM 0 HB3 GLU A 19 2.732 6.772 -5.934 1.00 0.00 H new ATOM 0 HG2 GLU A 19 1.175 8.117 -7.209 1.00 0.00 H new ATOM 0 HG3 GLU A 19 0.210 7.144 -6.118 1.00 0.00 H new ATOM 304 N CYS A 20 1.975 4.778 -3.114 1.00 0.00 N ATOM 305 CA CYS A 20 1.582 3.333 -3.140 1.00 0.00 C ATOM 306 C CYS A 20 0.072 3.208 -2.869 1.00 0.00 C ATOM 307 O CYS A 20 -0.514 4.158 -2.393 1.00 0.00 O ATOM 308 CB CYS A 20 2.403 2.567 -2.083 1.00 0.00 C ATOM 309 SG CYS A 20 4.175 2.403 -2.416 1.00 0.00 S ATOM 0 H CYS A 20 2.636 5.047 -2.385 1.00 0.00 H new ATOM 0 HA CYS A 20 1.790 2.902 -4.119 1.00 0.00 H new ATOM 0 HB2 CYS A 20 2.279 3.068 -1.123 1.00 0.00 H new ATOM 0 HB3 CYS A 20 1.980 1.568 -1.978 1.00 0.00 H new ATOM 314 N VAL A 21 -0.549 2.075 -3.161 1.00 0.00 N ATOM 315 CA VAL A 21 -2.019 1.909 -2.912 1.00 0.00 C ATOM 316 C VAL A 21 -2.245 0.538 -2.285 1.00 0.00 C ATOM 317 O VAL A 21 -1.406 -0.332 -2.397 1.00 0.00 O ATOM 318 CB VAL A 21 -2.842 2.045 -4.210 1.00 0.00 C ATOM 319 CG1 VAL A 21 -2.697 3.486 -4.708 1.00 0.00 C ATOM 320 CG2 VAL A 21 -2.408 1.067 -5.314 1.00 0.00 C ATOM 0 H VAL A 21 -0.091 1.257 -3.563 1.00 0.00 H new ATOM 0 HA VAL A 21 -2.355 2.699 -2.240 1.00 0.00 H new ATOM 0 HB VAL A 21 -3.879 1.798 -3.980 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -3.269 3.613 -5.627 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -3.072 4.173 -3.949 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -1.646 3.700 -4.903 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -3.028 1.217 -6.198 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -1.364 1.246 -5.569 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -2.524 0.043 -4.959 1.00 0.00 H new ATOM 330 N CYS A 22 -3.385 0.352 -1.668 1.00 0.00 N ATOM 331 CA CYS A 22 -3.682 -0.965 -1.012 1.00 0.00 C ATOM 332 C CYS A 22 -4.480 -1.850 -1.980 1.00 0.00 C ATOM 333 O CYS A 22 -5.587 -1.498 -2.340 1.00 0.00 O ATOM 334 CB CYS A 22 -4.517 -0.694 0.259 1.00 0.00 C ATOM 335 SG CYS A 22 -4.712 -2.051 1.442 1.00 0.00 S ATOM 0 H CYS A 22 -4.123 1.051 -1.589 1.00 0.00 H new ATOM 0 HA CYS A 22 -2.756 -1.476 -0.749 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -4.065 0.147 0.785 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -5.512 -0.376 -0.054 1.00 0.00 H new ATOM 340 N LEU A 23 -3.951 -2.985 -2.383 1.00 0.00 N ATOM 341 CA LEU A 23 -4.701 -3.868 -3.332 1.00 0.00 C ATOM 342 C LEU A 23 -5.674 -4.735 -2.529 1.00 0.00 C ATOM 343 O LEU A 23 -5.669 -4.710 -1.315 1.00 0.00 O ATOM 344 CB LEU A 23 -3.704 -4.758 -4.108 1.00 0.00 C ATOM 345 CG LEU A 23 -2.666 -3.947 -4.944 1.00 0.00 C ATOM 346 CD1 LEU A 23 -1.422 -4.817 -5.213 1.00 0.00 C ATOM 347 CD2 LEU A 23 -3.229 -3.507 -6.313 1.00 0.00 C ATOM 0 H LEU A 23 -3.037 -3.335 -2.096 1.00 0.00 H new ATOM 0 HA LEU A 23 -5.258 -3.264 -4.048 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -3.172 -5.395 -3.401 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -4.260 -5.417 -4.775 1.00 0.00 H new ATOM 0 HG LEU A 23 -2.418 -3.060 -4.361 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -0.699 -4.247 -5.797 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -0.972 -5.111 -4.265 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -1.715 -5.709 -5.767 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -2.468 -2.946 -6.856 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -3.512 -4.387 -6.890 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -4.105 -2.876 -6.161 1.00 0.00 H new ATOM 359 N GLU A 24 -6.487 -5.494 -3.223 1.00 0.00 N ATOM 360 CA GLU A 24 -7.485 -6.371 -2.510 1.00 0.00 C ATOM 361 C GLU A 24 -6.824 -7.459 -1.650 1.00 0.00 C ATOM 362 O GLU A 24 -7.352 -7.794 -0.608 1.00 0.00 O ATOM 363 CB GLU A 24 -8.476 -7.030 -3.515 1.00 0.00 C ATOM 364 CG GLU A 24 -9.703 -7.579 -2.767 1.00 0.00 C ATOM 365 CD GLU A 24 -10.578 -6.435 -2.243 1.00 0.00 C ATOM 366 OE1 GLU A 24 -11.375 -5.960 -3.035 1.00 0.00 O ATOM 367 OE2 GLU A 24 -10.404 -6.105 -1.081 1.00 0.00 O ATOM 0 H GLU A 24 -6.508 -5.549 -4.241 1.00 0.00 H new ATOM 0 HA GLU A 24 -8.033 -5.710 -1.839 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -8.792 -6.298 -4.259 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -7.978 -7.837 -4.053 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -10.287 -8.213 -3.434 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -9.378 -8.204 -1.936 1.00 0.00 H new ATOM 374 N HIS A 25 -5.709 -7.999 -2.070 1.00 0.00 N ATOM 375 CA HIS A 25 -5.058 -9.058 -1.242 1.00 0.00 C ATOM 376 C HIS A 25 -4.688 -8.504 0.136 1.00 0.00 C ATOM 377 O HIS A 25 -4.279 -9.236 1.016 1.00 0.00 O ATOM 378 CB HIS A 25 -3.775 -9.545 -1.935 1.00 0.00 C ATOM 379 CG HIS A 25 -4.081 -9.979 -3.373 1.00 0.00 C ATOM 380 ND1 HIS A 25 -4.781 -9.266 -4.175 1.00 0.00 N ATOM 381 CD2 HIS A 25 -3.580 -11.004 -4.159 1.00 0.00 C ATOM 382 CE1 HIS A 25 -4.724 -9.762 -5.366 1.00 0.00 C ATOM 383 NE2 HIS A 25 -3.986 -10.848 -5.411 1.00 0.00 N ATOM 0 H HIS A 25 -5.227 -7.758 -2.936 1.00 0.00 H new ATOM 0 HA HIS A 25 -5.760 -9.884 -1.127 1.00 0.00 H new ATOM 0 HB2 HIS A 25 -3.030 -8.749 -1.938 1.00 0.00 H new ATOM 0 HB3 HIS A 25 -3.347 -10.379 -1.379 1.00 0.00 H new ATOM 0 HD2 HIS A 25 -2.953 -11.809 -3.805 1.00 0.00 H new ATOM 0 HE1 HIS A 25 -5.224 -9.335 -6.223 1.00 0.00 H new ATOM 0 HE2 HIS A 25 -3.775 -11.433 -6.219 1.00 0.00 H new ATOM 391 N GLY A 26 -4.854 -7.218 0.297 1.00 0.00 N ATOM 392 CA GLY A 26 -4.532 -6.556 1.599 1.00 0.00 C ATOM 393 C GLY A 26 -3.048 -6.201 1.812 1.00 0.00 C ATOM 394 O GLY A 26 -2.579 -6.218 2.935 1.00 0.00 O ATOM 0 H GLY A 26 -5.203 -6.589 -0.426 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -5.121 -5.642 1.678 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -4.851 -7.212 2.409 1.00 0.00 H new ATOM 398 N TYR A 27 -2.326 -5.905 0.757 1.00 0.00 N ATOM 399 CA TYR A 27 -0.868 -5.535 0.868 1.00 0.00 C ATOM 400 C TYR A 27 -0.605 -4.312 -0.022 1.00 0.00 C ATOM 401 O TYR A 27 -1.309 -4.114 -0.995 1.00 0.00 O ATOM 402 CB TYR A 27 0.017 -6.689 0.376 1.00 0.00 C ATOM 403 CG TYR A 27 -0.083 -7.880 1.365 1.00 0.00 C ATOM 404 CD1 TYR A 27 -1.193 -8.732 1.238 1.00 0.00 C ATOM 405 CD2 TYR A 27 0.926 -8.238 2.306 1.00 0.00 C ATOM 406 CE1 TYR A 27 -1.297 -9.906 1.989 1.00 0.00 C ATOM 407 CE2 TYR A 27 0.812 -9.421 3.050 1.00 0.00 C ATOM 408 CZ TYR A 27 -0.296 -10.258 2.896 1.00 0.00 C ATOM 409 OH TYR A 27 -0.388 -11.436 3.602 1.00 0.00 O ATOM 0 H TYR A 27 -2.688 -5.903 -0.197 1.00 0.00 H new ATOM 0 HA TYR A 27 -0.634 -5.320 1.911 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -0.297 -7.003 -0.620 1.00 0.00 H new ATOM 0 HB3 TYR A 27 1.052 -6.357 0.294 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -1.981 -8.475 0.546 1.00 0.00 H new ATOM 0 HD2 TYR A 27 1.782 -7.595 2.447 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -2.158 -10.546 1.867 1.00 0.00 H new ATOM 0 HE2 TYR A 27 1.590 -9.688 3.750 1.00 0.00 H new ATOM 0 HH TYR A 27 0.392 -11.528 4.188 1.00 0.00 H new ATOM 419 N CYS A 28 0.365 -3.491 0.320 1.00 0.00 N ATOM 420 CA CYS A 28 0.636 -2.290 -0.545 1.00 0.00 C ATOM 421 C CYS A 28 1.256 -2.752 -1.879 1.00 0.00 C ATOM 422 O CYS A 28 1.996 -3.717 -1.879 1.00 0.00 O ATOM 423 CB CYS A 28 1.632 -1.343 0.175 1.00 0.00 C ATOM 424 SG CYS A 28 1.133 -0.719 1.797 1.00 0.00 S ATOM 0 H CYS A 28 0.967 -3.594 1.137 1.00 0.00 H new ATOM 0 HA CYS A 28 -0.299 -1.762 -0.733 1.00 0.00 H new ATOM 0 HB2 CYS A 28 2.579 -1.870 0.290 1.00 0.00 H new ATOM 0 HB3 CYS A 28 1.819 -0.488 -0.475 1.00 0.00 H new ATOM 429 N GLY A 29 0.985 -2.094 -2.990 1.00 0.00 N ATOM 430 CA GLY A 29 1.603 -2.562 -4.278 1.00 0.00 C ATOM 431 C GLY A 29 1.088 -1.701 -5.434 1.00 0.00 C ATOM 432 O GLY A 29 1.480 -2.007 -6.547 1.00 0.00 O ATOM 433 OXT GLY A 29 0.327 -0.796 -5.137 1.00 0.00 O ATOM 0 H GLY A 29 0.380 -1.276 -3.060 1.00 0.00 H new ATOM 0 HA2 GLY A 29 2.689 -2.496 -4.217 1.00 0.00 H new ATOM 0 HA3 GLY A 29 1.356 -3.609 -4.453 1.00 0.00 H new TER 437 GLY A 29