USER MOD reduce.3.24.130724 H: found=0, std=0, add=343, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 343 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 32 SER OG : rot -170:sc= 0 USER MOD Set 1.2: A 44 THR OG1 : rot 180:sc= -2.22! USER MOD Single : A 1 LYS N :NH3+ -114:sc= 0.0906 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ 172:sc= 0 (180deg=-0.0585) USER MOD Single : A 2 THR OG1 : rot -110:sc= -3.5! USER MOD Single : A 5 ASN : amide:sc= -0.25 X(o=-0.25,f=-0.0091) USER MOD Single : A 7 SER OG : rot 27:sc= 0.172 USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ -158:sc= -0.31 (180deg=-0.954) USER MOD Single : A 19 ASN : amide:sc= -6.33! K(o=-6.3!,f=-1.4) USER MOD Single : A 21 ASN : amide:sc= -1.88! K(o=-1.9!,f=-0.14) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 HIS : no HD1:sc= -0.149 X(o=-0.15,f=-0.15) USER MOD Single : A 26 ASN : amide:sc= -2.56! K(o=-2.6!,f=-0.092) USER MOD Single : A 27 ASN : amide:sc= -2.38! K(o=-2.4!,f=-1.5) USER MOD Single : A 29 HIS : no HD1:sc= -0.0917 X(o=-0.092,f=-0.031) USER MOD Single : A 45 ASN : amide:sc= -4.97! C(o=-5!,f=-5.9!) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 12.616 7.231 6.193 1.00 0.00 N ATOM 2 CA LYS A 1 12.001 6.056 5.539 1.00 0.00 C ATOM 3 C LYS A 1 12.177 6.140 4.032 1.00 0.00 C ATOM 4 O LYS A 1 12.933 6.971 3.529 1.00 0.00 O ATOM 5 CB LYS A 1 10.508 5.964 5.884 1.00 0.00 C ATOM 6 CG LYS A 1 9.692 7.145 5.385 1.00 0.00 C ATOM 7 CD LYS A 1 8.195 6.895 5.518 1.00 0.00 C ATOM 8 CE LYS A 1 7.774 6.694 6.967 1.00 0.00 C ATOM 9 NZ LYS A 1 7.972 7.919 7.785 1.00 0.00 N1+ ATOM 0 H1 LYS A 1 13.426 6.924 6.769 1.00 0.00 H new ATOM 0 H2 LYS A 1 12.942 7.901 5.468 1.00 0.00 H new ATOM 0 H3 LYS A 1 11.914 7.696 6.803 1.00 0.00 H new ATOM 0 HA LYS A 1 12.501 5.160 5.907 1.00 0.00 H new ATOM 0 HB2 LYS A 1 10.101 5.047 5.458 1.00 0.00 H new ATOM 0 HB3 LYS A 1 10.398 5.889 6.966 1.00 0.00 H new ATOM 0 HG2 LYS A 1 9.963 8.038 5.948 1.00 0.00 H new ATOM 0 HG3 LYS A 1 9.937 7.341 4.341 1.00 0.00 H new ATOM 0 HD2 LYS A 1 7.648 7.738 5.096 1.00 0.00 H new ATOM 0 HD3 LYS A 1 7.922 6.015 4.936 1.00 0.00 H new ATOM 0 HE2 LYS A 1 6.724 6.402 7.001 1.00 0.00 H new ATOM 0 HE3 LYS A 1 8.347 5.874 7.400 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 7.549 7.781 8.725 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 8.990 8.107 7.888 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 7.516 8.727 7.316 1.00 0.00 H new ATOM 25 N THR A 2 11.481 5.275 3.320 1.00 0.00 N ATOM 26 CA THR A 2 11.482 5.291 1.877 1.00 0.00 C ATOM 27 C THR A 2 10.189 5.906 1.360 1.00 0.00 C ATOM 28 O THR A 2 9.328 6.286 2.160 1.00 0.00 O ATOM 29 CB THR A 2 11.685 3.882 1.334 1.00 0.00 C ATOM 30 OG1 THR A 2 11.096 2.935 2.231 1.00 0.00 O ATOM 31 CG2 THR A 2 13.161 3.582 1.179 1.00 0.00 C ATOM 0 H THR A 2 10.900 4.543 3.729 1.00 0.00 H new ATOM 0 HA THR A 2 12.311 5.906 1.526 1.00 0.00 H new ATOM 0 HB THR A 2 11.208 3.810 0.357 1.00 0.00 H new ATOM 0 HG1 THR A 2 11.803 2.423 2.677 1.00 0.00 H new ATOM 0 HG21 THR A 2 13.288 2.572 0.790 1.00 0.00 H new ATOM 0 HG22 THR A 2 13.607 4.296 0.486 1.00 0.00 H new ATOM 0 HG23 THR A 2 13.652 3.662 2.149 1.00 0.00 H new ATOM 39 N CYS A 3 10.078 6.071 0.050 1.00 0.00 N ATOM 40 CA CYS A 3 8.889 6.671 -0.546 1.00 0.00 C ATOM 41 C CYS A 3 7.638 5.931 -0.086 1.00 0.00 C ATOM 42 O CYS A 3 7.422 4.770 -0.433 1.00 0.00 O ATOM 43 CB CYS A 3 8.988 6.632 -2.071 1.00 0.00 C ATOM 44 SG CYS A 3 10.572 7.260 -2.713 1.00 0.00 S ATOM 0 H CYS A 3 10.795 5.799 -0.622 1.00 0.00 H new ATOM 0 HA CYS A 3 8.822 7.710 -0.222 1.00 0.00 H new ATOM 0 HB2 CYS A 3 8.849 5.605 -2.410 1.00 0.00 H new ATOM 0 HB3 CYS A 3 8.174 7.220 -2.495 1.00 0.00 H new ATOM 49 N GLU A 4 6.817 6.610 0.688 1.00 0.00 N ATOM 50 CA GLU A 4 5.644 5.999 1.278 1.00 0.00 C ATOM 51 C GLU A 4 4.427 6.846 0.996 1.00 0.00 C ATOM 52 O GLU A 4 4.506 8.075 0.979 1.00 0.00 O ATOM 53 CB GLU A 4 5.821 5.861 2.792 1.00 0.00 C ATOM 54 CG GLU A 4 4.601 5.290 3.510 1.00 0.00 C ATOM 55 CD GLU A 4 4.684 5.488 5.012 1.00 0.00 C ATOM 56 OE1 GLU A 4 4.393 6.606 5.481 1.00 0.00 O ATOM 57 OE2 GLU A 4 5.050 4.531 5.732 1.00 0.00 O1- ATOM 0 H GLU A 4 6.942 7.594 0.925 1.00 0.00 H new ATOM 0 HA GLU A 4 5.512 5.010 0.840 1.00 0.00 H new ATOM 0 HB2 GLU A 4 6.680 5.220 2.990 1.00 0.00 H new ATOM 0 HB3 GLU A 4 6.051 6.840 3.211 1.00 0.00 H new ATOM 0 HG2 GLU A 4 3.699 5.769 3.130 1.00 0.00 H new ATOM 0 HG3 GLU A 4 4.514 4.226 3.288 1.00 0.00 H new ATOM 64 N ASN A 5 3.310 6.197 0.761 1.00 0.00 N ATOM 65 CA ASN A 5 2.057 6.902 0.657 1.00 0.00 C ATOM 66 C ASN A 5 0.948 6.053 1.215 1.00 0.00 C ATOM 67 O ASN A 5 1.039 4.825 1.257 1.00 0.00 O ATOM 68 CB ASN A 5 1.734 7.289 -0.785 1.00 0.00 C ATOM 69 CG ASN A 5 1.215 6.133 -1.618 1.00 0.00 C ATOM 70 OD1 ASN A 5 1.984 5.403 -2.246 1.00 0.00 O ATOM 71 ND2 ASN A 5 -0.097 5.965 -1.626 1.00 0.00 N ATOM 0 H ASN A 5 3.245 5.186 0.639 1.00 0.00 H new ATOM 0 HA ASN A 5 2.149 7.823 1.233 1.00 0.00 H new ATOM 0 HB2 ASN A 5 0.991 8.087 -0.781 1.00 0.00 H new ATOM 0 HB3 ASN A 5 2.631 7.691 -1.255 1.00 0.00 H new ATOM 0 HD21 ASN A 5 -0.511 5.206 -2.168 1.00 0.00 H new ATOM 0 HD22 ASN A 5 -0.695 6.594 -1.091 1.00 0.00 H new ATOM 78 N LEU A 6 -0.090 6.718 1.652 1.00 0.00 N ATOM 79 CA LEU A 6 -1.258 6.038 2.148 1.00 0.00 C ATOM 80 C LEU A 6 -2.203 5.799 0.986 1.00 0.00 C ATOM 81 O LEU A 6 -2.620 6.737 0.317 1.00 0.00 O ATOM 82 CB LEU A 6 -1.942 6.855 3.245 1.00 0.00 C ATOM 83 CG LEU A 6 -2.521 6.034 4.402 1.00 0.00 C ATOM 84 CD1 LEU A 6 -3.331 6.920 5.329 1.00 0.00 C ATOM 85 CD2 LEU A 6 -3.372 4.912 3.879 1.00 0.00 C ATOM 0 H LEU A 6 -0.150 7.736 1.674 1.00 0.00 H new ATOM 0 HA LEU A 6 -0.967 5.085 2.590 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -1.222 7.566 3.649 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -2.746 7.437 2.795 1.00 0.00 H new ATOM 0 HG LEU A 6 -1.692 5.606 4.966 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -3.735 6.320 6.145 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -2.691 7.702 5.736 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -4.151 7.375 4.773 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -3.774 4.340 4.715 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -4.193 5.322 3.291 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -2.767 4.259 3.251 1.00 0.00 H new ATOM 97 N SER A 7 -2.490 4.543 0.734 1.00 0.00 N ATOM 98 CA SER A 7 -3.344 4.158 -0.360 1.00 0.00 C ATOM 99 C SER A 7 -4.802 4.198 0.069 1.00 0.00 C ATOM 100 O SER A 7 -5.175 3.635 1.104 1.00 0.00 O ATOM 101 CB SER A 7 -2.949 2.762 -0.844 1.00 0.00 C ATOM 102 OG SER A 7 -2.815 1.852 0.241 1.00 0.00 O ATOM 0 H SER A 7 -2.136 3.760 1.284 1.00 0.00 H new ATOM 0 HA SER A 7 -3.222 4.861 -1.184 1.00 0.00 H new ATOM 0 HB2 SER A 7 -3.701 2.391 -1.540 1.00 0.00 H new ATOM 0 HB3 SER A 7 -2.008 2.818 -1.391 1.00 0.00 H new ATOM 0 HG SER A 7 -3.389 2.139 0.982 1.00 0.00 H new ATOM 108 N GLY A 8 -5.613 4.894 -0.708 1.00 0.00 N ATOM 109 CA GLY A 8 -7.019 4.998 -0.413 1.00 0.00 C ATOM 110 C GLY A 8 -7.637 6.205 -1.072 1.00 0.00 C ATOM 111 O GLY A 8 -7.547 6.370 -2.287 1.00 0.00 O ATOM 0 H GLY A 8 -5.316 5.393 -1.546 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -7.530 4.097 -0.751 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -7.161 5.059 0.666 1.00 0.00 H new ATOM 115 N THR A 9 -8.260 7.053 -0.281 1.00 0.00 N ATOM 116 CA THR A 9 -8.854 8.264 -0.805 1.00 0.00 C ATOM 117 C THR A 9 -7.783 9.334 -1.044 1.00 0.00 C ATOM 118 O THR A 9 -7.824 10.048 -2.047 1.00 0.00 O ATOM 119 CB THR A 9 -9.970 8.798 0.126 1.00 0.00 C ATOM 120 OG1 THR A 9 -10.550 9.986 -0.427 1.00 0.00 O ATOM 121 CG2 THR A 9 -9.446 9.084 1.527 1.00 0.00 C ATOM 0 H THR A 9 -8.368 6.926 0.725 1.00 0.00 H new ATOM 0 HA THR A 9 -9.315 8.020 -1.762 1.00 0.00 H new ATOM 0 HB THR A 9 -10.732 8.022 0.204 1.00 0.00 H new ATOM 0 HG1 THR A 9 -11.255 10.314 0.169 1.00 0.00 H new ATOM 0 HG21 THR A 9 -10.259 9.457 2.150 1.00 0.00 H new ATOM 0 HG22 THR A 9 -9.048 8.167 1.961 1.00 0.00 H new ATOM 0 HG23 THR A 9 -8.656 9.833 1.474 1.00 0.00 H new ATOM 129 N PHE A 10 -6.823 9.441 -0.131 1.00 0.00 N ATOM 130 CA PHE A 10 -5.754 10.404 -0.266 1.00 0.00 C ATOM 131 C PHE A 10 -4.581 9.741 -0.974 1.00 0.00 C ATOM 132 O PHE A 10 -4.365 8.547 -0.796 1.00 0.00 O ATOM 133 CB PHE A 10 -5.344 10.918 1.116 1.00 0.00 C ATOM 134 CG PHE A 10 -4.666 12.255 1.094 1.00 0.00 C ATOM 135 CD1 PHE A 10 -5.323 13.369 0.604 1.00 0.00 C ATOM 136 CD2 PHE A 10 -3.377 12.401 1.575 1.00 0.00 C ATOM 137 CE1 PHE A 10 -4.708 14.604 0.592 1.00 0.00 C ATOM 138 CE2 PHE A 10 -2.755 13.634 1.564 1.00 0.00 C ATOM 139 CZ PHE A 10 -3.422 14.738 1.072 1.00 0.00 C ATOM 0 H PHE A 10 -6.770 8.867 0.711 1.00 0.00 H new ATOM 0 HA PHE A 10 -6.087 11.257 -0.858 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -6.231 10.983 1.746 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -4.676 10.191 1.579 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -6.330 13.271 0.226 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -2.851 11.541 1.963 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -5.233 15.465 0.207 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -1.748 13.734 1.940 1.00 0.00 H new ATOM 0 HZ PHE A 10 -2.938 15.704 1.063 1.00 0.00 H new ATOM 149 N LYS A 11 -3.854 10.499 -1.790 1.00 0.00 N ATOM 150 CA LYS A 11 -2.628 10.010 -2.430 1.00 0.00 C ATOM 151 C LYS A 11 -2.905 8.881 -3.421 1.00 0.00 C ATOM 152 O LYS A 11 -2.000 8.130 -3.786 1.00 0.00 O ATOM 153 CB LYS A 11 -1.638 9.526 -1.369 1.00 0.00 C ATOM 154 CG LYS A 11 -1.212 10.606 -0.392 1.00 0.00 C ATOM 155 CD LYS A 11 -1.027 10.035 1.001 1.00 0.00 C ATOM 156 CE LYS A 11 -0.206 10.965 1.887 1.00 0.00 C ATOM 157 NZ LYS A 11 1.091 11.353 1.264 1.00 0.00 N1+ ATOM 0 H LYS A 11 -4.092 11.462 -2.027 1.00 0.00 H new ATOM 0 HA LYS A 11 -2.201 10.844 -2.986 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -2.088 8.703 -0.813 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -0.753 9.128 -1.866 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -0.280 11.060 -0.730 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -1.962 11.397 -0.368 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -2.002 9.865 1.457 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -0.533 9.066 0.934 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -0.786 11.863 2.100 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -0.014 10.476 2.842 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 1.756 11.655 2.005 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 1.488 10.539 0.753 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 0.936 12.137 0.598 1.00 0.00 H new ATOM 171 N GLY A 12 -4.147 8.774 -3.850 1.00 0.00 N ATOM 172 CA GLY A 12 -4.522 7.750 -4.806 1.00 0.00 C ATOM 173 C GLY A 12 -4.940 6.448 -4.143 1.00 0.00 C ATOM 174 O GLY A 12 -4.582 6.179 -2.996 1.00 0.00 O ATOM 0 H GLY A 12 -4.911 9.381 -3.553 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -5.342 8.118 -5.422 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -3.682 7.559 -5.474 1.00 0.00 H new ATOM 178 N PRO A 13 -5.698 5.612 -4.862 1.00 0.00 N ATOM 179 CA PRO A 13 -6.274 4.381 -4.340 1.00 0.00 C ATOM 180 C PRO A 13 -5.395 3.157 -4.584 1.00 0.00 C ATOM 181 O PRO A 13 -4.265 3.266 -5.069 1.00 0.00 O ATOM 182 CB PRO A 13 -7.571 4.252 -5.153 1.00 0.00 C ATOM 183 CG PRO A 13 -7.491 5.277 -6.252 1.00 0.00 C ATOM 184 CD PRO A 13 -6.080 5.795 -6.255 1.00 0.00 C ATOM 0 HA PRO A 13 -6.405 4.423 -3.259 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -7.672 3.248 -5.566 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -8.443 4.427 -4.523 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -7.743 4.833 -7.215 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -8.200 6.086 -6.079 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -5.438 5.232 -6.933 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -6.028 6.840 -6.560 1.00 0.00 H new ATOM 192 N CYS A 14 -5.931 1.989 -4.245 1.00 0.00 N ATOM 193 CA CYS A 14 -5.241 0.732 -4.480 1.00 0.00 C ATOM 194 C CYS A 14 -6.237 -0.428 -4.569 1.00 0.00 C ATOM 195 O CYS A 14 -6.692 -0.771 -5.659 1.00 0.00 O ATOM 196 CB CYS A 14 -4.191 0.476 -3.393 1.00 0.00 C ATOM 197 SG CYS A 14 -3.269 -1.087 -3.579 1.00 0.00 S ATOM 0 H CYS A 14 -6.846 1.890 -3.805 1.00 0.00 H new ATOM 0 HA CYS A 14 -4.723 0.802 -5.436 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -3.481 1.303 -3.390 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -4.685 0.477 -2.422 1.00 0.00 H new ATOM 202 N ILE A 15 -6.616 -1.008 -3.429 1.00 0.00 N ATOM 203 CA ILE A 15 -7.467 -2.202 -3.426 1.00 0.00 C ATOM 204 C ILE A 15 -8.445 -2.221 -2.242 1.00 0.00 C ATOM 205 O ILE A 15 -8.041 -2.105 -1.083 1.00 0.00 O ATOM 206 CB ILE A 15 -6.618 -3.483 -3.380 1.00 0.00 C ATOM 207 CG1 ILE A 15 -5.666 -3.437 -2.176 1.00 0.00 C ATOM 208 CG2 ILE A 15 -5.863 -3.688 -4.689 1.00 0.00 C ATOM 209 CD1 ILE A 15 -4.435 -4.295 -2.334 1.00 0.00 C ATOM 0 H ILE A 15 -6.350 -0.675 -2.502 1.00 0.00 H new ATOM 0 HA ILE A 15 -8.041 -2.166 -4.352 1.00 0.00 H new ATOM 0 HB ILE A 15 -7.280 -4.340 -3.257 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -5.358 -2.405 -2.009 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -6.207 -3.757 -1.285 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -5.271 -4.601 -4.628 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -6.575 -3.771 -5.510 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -5.203 -2.839 -4.865 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -3.814 -4.208 -1.442 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -4.731 -5.335 -2.470 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -3.869 -3.962 -3.204 1.00 0.00 H new ATOM 221 N PRO A 16 -9.745 -2.414 -2.503 1.00 0.00 N ATOM 222 CA PRO A 16 -10.777 -2.369 -1.474 1.00 0.00 C ATOM 223 C PRO A 16 -10.952 -3.719 -0.786 1.00 0.00 C ATOM 224 O PRO A 16 -12.043 -4.068 -0.342 1.00 0.00 O ATOM 225 CB PRO A 16 -12.046 -1.998 -2.261 1.00 0.00 C ATOM 226 CG PRO A 16 -11.675 -2.057 -3.717 1.00 0.00 C ATOM 227 CD PRO A 16 -10.335 -2.730 -3.802 1.00 0.00 C ATOM 0 HA PRO A 16 -10.536 -1.666 -0.676 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -12.857 -2.691 -2.039 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -12.394 -1.002 -1.989 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -12.422 -2.613 -4.283 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -11.631 -1.055 -4.145 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -10.429 -3.805 -3.955 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -9.736 -2.342 -4.626 1.00 0.00 H new ATOM 235 N ASP A 17 -9.863 -4.469 -0.699 1.00 0.00 N ATOM 236 CA ASP A 17 -9.917 -5.835 -0.191 1.00 0.00 C ATOM 237 C ASP A 17 -9.402 -5.933 1.244 1.00 0.00 C ATOM 238 O ASP A 17 -9.691 -6.896 1.947 1.00 0.00 O ATOM 239 CB ASP A 17 -9.105 -6.759 -1.097 1.00 0.00 C ATOM 240 CG ASP A 17 -9.555 -6.713 -2.543 1.00 0.00 C ATOM 241 OD1 ASP A 17 -8.924 -5.988 -3.342 1.00 0.00 O ATOM 242 OD2 ASP A 17 -10.536 -7.406 -2.893 1.00 0.00 O1- ATOM 0 H ASP A 17 -8.931 -4.157 -0.973 1.00 0.00 H new ATOM 0 HA ASP A 17 -10.962 -6.144 -0.189 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -8.052 -6.481 -1.041 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -9.185 -7.782 -0.729 1.00 0.00 H new ATOM 247 N GLY A 18 -8.623 -4.941 1.672 1.00 0.00 N ATOM 248 CA GLY A 18 -8.158 -4.907 3.055 1.00 0.00 C ATOM 249 C GLY A 18 -6.952 -5.781 3.304 1.00 0.00 C ATOM 250 O GLY A 18 -6.606 -6.077 4.442 1.00 0.00 O ATOM 0 H GLY A 18 -8.306 -4.164 1.092 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -7.914 -3.879 3.323 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -8.969 -5.224 3.711 1.00 0.00 H new ATOM 254 N ASN A 19 -6.299 -6.155 2.231 1.00 0.00 N ATOM 255 CA ASN A 19 -5.123 -6.991 2.274 1.00 0.00 C ATOM 256 C ASN A 19 -3.889 -6.175 1.944 1.00 0.00 C ATOM 257 O ASN A 19 -3.085 -6.565 1.101 1.00 0.00 O ATOM 258 CB ASN A 19 -5.292 -8.117 1.259 1.00 0.00 C ATOM 259 CG ASN A 19 -5.914 -7.651 -0.054 1.00 0.00 C ATOM 260 OD1 ASN A 19 -6.574 -8.426 -0.740 1.00 0.00 O ATOM 261 ND2 ASN A 19 -5.708 -6.384 -0.412 1.00 0.00 N ATOM 0 H ASN A 19 -6.574 -5.883 1.287 1.00 0.00 H new ATOM 0 HA ASN A 19 -5.001 -7.407 3.274 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -4.319 -8.563 1.055 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -5.916 -8.898 1.693 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -6.105 -6.029 -1.282 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -5.154 -5.769 0.184 1.00 0.00 H new ATOM 268 N CYS A 20 -3.749 -5.034 2.604 1.00 0.00 N ATOM 269 CA CYS A 20 -2.722 -4.093 2.256 1.00 0.00 C ATOM 270 C CYS A 20 -1.356 -4.704 2.400 1.00 0.00 C ATOM 271 O CYS A 20 -0.531 -4.605 1.487 1.00 0.00 O ATOM 272 CB CYS A 20 -2.842 -2.795 3.071 1.00 0.00 C ATOM 273 SG CYS A 20 -2.816 -2.941 4.882 1.00 0.00 S ATOM 0 H CYS A 20 -4.341 -4.747 3.384 1.00 0.00 H new ATOM 0 HA CYS A 20 -2.861 -3.830 1.207 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -2.027 -2.134 2.774 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -3.772 -2.303 2.786 1.00 0.00 H new ATOM 278 N ASN A 21 -1.148 -5.381 3.511 1.00 0.00 N ATOM 279 CA ASN A 21 0.145 -5.940 3.822 1.00 0.00 C ATOM 280 C ASN A 21 0.514 -7.041 2.856 1.00 0.00 C ATOM 281 O ASN A 21 1.489 -6.921 2.116 1.00 0.00 O ATOM 282 CB ASN A 21 0.189 -6.427 5.264 1.00 0.00 C ATOM 283 CG ASN A 21 0.309 -5.277 6.244 1.00 0.00 C ATOM 284 OD1 ASN A 21 -0.177 -5.352 7.373 1.00 0.00 O ATOM 285 ND2 ASN A 21 0.967 -4.204 5.827 1.00 0.00 N ATOM 0 H ASN A 21 -1.865 -5.556 4.215 1.00 0.00 H new ATOM 0 HA ASN A 21 0.889 -5.151 3.712 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -0.714 -6.998 5.482 1.00 0.00 H new ATOM 0 HB3 ASN A 21 1.033 -7.104 5.393 1.00 0.00 H new ATOM 0 HD21 ASN A 21 1.084 -3.404 6.449 1.00 0.00 H new ATOM 0 HD22 ASN A 21 1.356 -4.179 4.884 1.00 0.00 H new ATOM 292 N LYS A 22 -0.281 -8.089 2.817 1.00 0.00 N ATOM 293 CA LYS A 22 0.053 -9.227 1.987 1.00 0.00 C ATOM 294 C LYS A 22 0.076 -8.870 0.504 1.00 0.00 C ATOM 295 O LYS A 22 0.872 -9.425 -0.244 1.00 0.00 O ATOM 296 CB LYS A 22 -0.885 -10.410 2.247 1.00 0.00 C ATOM 297 CG LYS A 22 -2.349 -10.043 2.449 1.00 0.00 C ATOM 298 CD LYS A 22 -3.194 -11.300 2.559 1.00 0.00 C ATOM 299 CE LYS A 22 -4.653 -10.987 2.830 1.00 0.00 C ATOM 300 NZ LYS A 22 -5.468 -12.218 2.981 1.00 0.00 N1+ ATOM 0 H LYS A 22 -1.151 -8.177 3.342 1.00 0.00 H new ATOM 0 HA LYS A 22 1.062 -9.529 2.266 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -0.813 -11.102 1.408 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -0.535 -10.943 3.131 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -2.460 -9.442 3.351 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -2.697 -9.434 1.615 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -3.112 -11.873 1.635 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -2.804 -11.929 3.359 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -4.732 -10.386 3.736 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -5.052 -10.386 2.013 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -6.458 -11.958 3.165 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -5.414 -12.780 2.107 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -5.104 -12.780 3.777 1.00 0.00 H new ATOM 314 N HIS A 23 -0.751 -7.931 0.069 1.00 0.00 N ATOM 315 CA HIS A 23 -0.755 -7.570 -1.341 1.00 0.00 C ATOM 316 C HIS A 23 0.590 -6.964 -1.737 1.00 0.00 C ATOM 317 O HIS A 23 1.261 -7.467 -2.637 1.00 0.00 O ATOM 318 CB HIS A 23 -1.891 -6.611 -1.684 1.00 0.00 C ATOM 319 CG HIS A 23 -2.177 -6.546 -3.156 1.00 0.00 C ATOM 320 ND1 HIS A 23 -1.619 -5.605 -3.992 1.00 0.00 N ATOM 321 CD2 HIS A 23 -2.971 -7.316 -3.939 1.00 0.00 C ATOM 322 CE1 HIS A 23 -2.057 -5.796 -5.220 1.00 0.00 C ATOM 323 NE2 HIS A 23 -2.879 -6.827 -5.218 1.00 0.00 N ATOM 0 H HIS A 23 -1.411 -7.417 0.653 1.00 0.00 H new ATOM 0 HA HIS A 23 -0.918 -8.484 -1.911 1.00 0.00 H new ATOM 0 HB2 HIS A 23 -2.793 -6.922 -1.157 1.00 0.00 H new ATOM 0 HB3 HIS A 23 -1.639 -5.614 -1.324 1.00 0.00 H new ATOM 0 HD2 HIS A 23 -3.566 -8.158 -3.616 1.00 0.00 H new ATOM 0 HE1 HIS A 23 -1.788 -5.206 -6.084 1.00 0.00 H new ATOM 0 HE2 HIS A 23 -3.366 -7.200 -6.033 1.00 0.00 H new ATOM 332 N CYS A 24 1.009 -5.920 -1.034 1.00 0.00 N ATOM 333 CA CYS A 24 2.274 -5.267 -1.344 1.00 0.00 C ATOM 334 C CYS A 24 3.447 -6.200 -1.094 1.00 0.00 C ATOM 335 O CYS A 24 4.385 -6.241 -1.871 1.00 0.00 O ATOM 336 CB CYS A 24 2.488 -4.035 -0.471 1.00 0.00 C ATOM 337 SG CYS A 24 1.951 -2.426 -1.141 1.00 0.00 S ATOM 0 H CYS A 24 0.497 -5.510 -0.253 1.00 0.00 H new ATOM 0 HA CYS A 24 2.225 -4.985 -2.396 1.00 0.00 H new ATOM 0 HB2 CYS A 24 1.968 -4.197 0.473 1.00 0.00 H new ATOM 0 HB3 CYS A 24 3.551 -3.966 -0.241 1.00 0.00 H new ATOM 342 N ARG A 25 3.388 -6.941 0.004 1.00 0.00 N ATOM 343 CA ARG A 25 4.554 -7.662 0.505 1.00 0.00 C ATOM 344 C ARG A 25 4.719 -9.039 -0.119 1.00 0.00 C ATOM 345 O ARG A 25 5.837 -9.488 -0.343 1.00 0.00 O ATOM 346 CB ARG A 25 4.460 -7.784 2.020 1.00 0.00 C ATOM 347 CG ARG A 25 4.355 -6.440 2.703 1.00 0.00 C ATOM 348 CD ARG A 25 5.586 -5.594 2.430 1.00 0.00 C ATOM 349 NE ARG A 25 6.326 -5.313 3.659 1.00 0.00 N ATOM 350 CZ ARG A 25 7.408 -5.985 4.063 1.00 0.00 C ATOM 351 NH1 ARG A 25 7.865 -7.017 3.363 1.00 0.00 N1+ ATOM 352 NH2 ARG A 25 8.018 -5.633 5.184 1.00 0.00 N ATOM 0 H ARG A 25 2.545 -7.060 0.566 1.00 0.00 H new ATOM 0 HA ARG A 25 5.435 -7.086 0.222 1.00 0.00 H new ATOM 0 HB2 ARG A 25 3.591 -8.389 2.279 1.00 0.00 H new ATOM 0 HB3 ARG A 25 5.338 -8.311 2.394 1.00 0.00 H new ATOM 0 HG2 ARG A 25 3.465 -5.918 2.351 1.00 0.00 H new ATOM 0 HG3 ARG A 25 4.238 -6.582 3.777 1.00 0.00 H new ATOM 0 HD2 ARG A 25 6.235 -6.111 1.723 1.00 0.00 H new ATOM 0 HD3 ARG A 25 5.288 -4.656 1.961 1.00 0.00 H new ATOM 0 HE ARG A 25 5.993 -4.551 4.249 1.00 0.00 H new ATOM 0 HH11 ARG A 25 7.389 -7.304 2.508 1.00 0.00 H new ATOM 0 HH12 ARG A 25 8.692 -7.523 3.681 1.00 0.00 H new ATOM 0 HH21 ARG A 25 7.662 -4.852 5.735 1.00 0.00 H new ATOM 0 HH22 ARG A 25 8.844 -6.143 5.497 1.00 0.00 H new ATOM 366 N ASN A 26 3.618 -9.704 -0.391 1.00 0.00 N ATOM 367 CA ASN A 26 3.677 -11.060 -0.927 1.00 0.00 C ATOM 368 C ASN A 26 3.799 -11.029 -2.442 1.00 0.00 C ATOM 369 O ASN A 26 4.518 -11.834 -3.032 1.00 0.00 O ATOM 370 CB ASN A 26 2.441 -11.875 -0.524 1.00 0.00 C ATOM 371 CG ASN A 26 2.389 -12.216 0.959 1.00 0.00 C ATOM 372 OD1 ASN A 26 1.785 -13.213 1.359 1.00 0.00 O ATOM 373 ND2 ASN A 26 3.030 -11.408 1.782 1.00 0.00 N ATOM 0 H ASN A 26 2.676 -9.339 -0.254 1.00 0.00 H new ATOM 0 HA ASN A 26 4.559 -11.542 -0.505 1.00 0.00 H new ATOM 0 HB2 ASN A 26 1.545 -11.315 -0.790 1.00 0.00 H new ATOM 0 HB3 ASN A 26 2.422 -12.799 -1.101 1.00 0.00 H new ATOM 0 HD21 ASN A 26 3.036 -11.600 2.784 1.00 0.00 H new ATOM 0 HD22 ASN A 26 3.520 -10.591 1.416 1.00 0.00 H new ATOM 380 N ASN A 27 3.109 -10.084 -3.069 1.00 0.00 N ATOM 381 CA ASN A 27 3.097 -10.007 -4.522 1.00 0.00 C ATOM 382 C ASN A 27 4.283 -9.210 -5.045 1.00 0.00 C ATOM 383 O ASN A 27 4.999 -9.671 -5.934 1.00 0.00 O ATOM 384 CB ASN A 27 1.790 -9.390 -5.027 1.00 0.00 C ATOM 385 CG ASN A 27 0.566 -10.146 -4.549 1.00 0.00 C ATOM 386 OD1 ASN A 27 0.102 -11.086 -5.194 1.00 0.00 O ATOM 387 ND2 ASN A 27 0.029 -9.733 -3.415 1.00 0.00 N ATOM 0 H ASN A 27 2.556 -9.368 -2.599 1.00 0.00 H new ATOM 0 HA ASN A 27 3.174 -11.026 -4.901 1.00 0.00 H new ATOM 0 HB2 ASN A 27 1.727 -8.355 -4.691 1.00 0.00 H new ATOM 0 HB3 ASN A 27 1.798 -9.371 -6.117 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -0.800 -10.197 -3.045 1.00 0.00 H new ATOM 0 HD22 ASN A 27 0.444 -8.950 -2.910 1.00 0.00 H new ATOM 394 N GLU A 28 4.504 -8.020 -4.497 1.00 0.00 N ATOM 395 CA GLU A 28 5.571 -7.163 -4.999 1.00 0.00 C ATOM 396 C GLU A 28 6.746 -7.093 -4.021 1.00 0.00 C ATOM 397 O GLU A 28 7.863 -6.748 -4.405 1.00 0.00 O ATOM 398 CB GLU A 28 5.025 -5.760 -5.289 1.00 0.00 C ATOM 399 CG GLU A 28 5.919 -4.930 -6.200 1.00 0.00 C ATOM 400 CD GLU A 28 5.307 -3.592 -6.561 1.00 0.00 C ATOM 401 OE1 GLU A 28 4.066 -3.511 -6.696 1.00 0.00 O ATOM 402 OE2 GLU A 28 6.065 -2.614 -6.730 1.00 0.00 O1- ATOM 0 H GLU A 28 3.970 -7.632 -3.720 1.00 0.00 H new ATOM 0 HA GLU A 28 5.945 -7.598 -5.926 1.00 0.00 H new ATOM 0 HB2 GLU A 28 4.040 -5.851 -5.747 1.00 0.00 H new ATOM 0 HB3 GLU A 28 4.891 -5.230 -4.346 1.00 0.00 H new ATOM 0 HG2 GLU A 28 6.878 -4.765 -5.709 1.00 0.00 H new ATOM 0 HG3 GLU A 28 6.121 -5.491 -7.113 1.00 0.00 H new ATOM 409 N HIS A 29 6.479 -7.429 -2.755 1.00 0.00 N ATOM 410 CA HIS A 29 7.505 -7.499 -1.724 1.00 0.00 C ATOM 411 C HIS A 29 8.055 -6.105 -1.446 1.00 0.00 C ATOM 412 O HIS A 29 9.259 -5.869 -1.520 1.00 0.00 O ATOM 413 CB HIS A 29 8.624 -8.477 -2.125 1.00 0.00 C ATOM 414 CG HIS A 29 9.551 -8.835 -1.003 1.00 0.00 C ATOM 415 ND1 HIS A 29 9.256 -9.801 -0.065 1.00 0.00 N ATOM 416 CD2 HIS A 29 10.770 -8.351 -0.668 1.00 0.00 C ATOM 417 CE1 HIS A 29 10.251 -9.891 0.797 1.00 0.00 C ATOM 418 NE2 HIS A 29 11.181 -9.023 0.452 1.00 0.00 N ATOM 0 H HIS A 29 5.543 -7.659 -2.422 1.00 0.00 H new ATOM 0 HA HIS A 29 7.058 -7.881 -0.806 1.00 0.00 H new ATOM 0 HB2 HIS A 29 8.173 -9.389 -2.515 1.00 0.00 H new ATOM 0 HB3 HIS A 29 9.204 -8.037 -2.936 1.00 0.00 H new ATOM 0 HD2 HIS A 29 11.317 -7.578 -1.188 1.00 0.00 H new ATOM 0 HE1 HIS A 29 10.296 -10.562 1.642 1.00 0.00 H new ATOM 0 HE2 HIS A 29 12.064 -8.876 0.940 1.00 0.00 H new ATOM 427 N LEU A 30 7.160 -5.173 -1.136 1.00 0.00 N ATOM 428 CA LEU A 30 7.573 -3.808 -0.851 1.00 0.00 C ATOM 429 C LEU A 30 8.102 -3.679 0.570 1.00 0.00 C ATOM 430 O LEU A 30 8.323 -4.680 1.249 1.00 0.00 O ATOM 431 CB LEU A 30 6.443 -2.803 -1.084 1.00 0.00 C ATOM 432 CG LEU A 30 5.839 -2.799 -2.494 1.00 0.00 C ATOM 433 CD1 LEU A 30 5.091 -1.499 -2.759 1.00 0.00 C ATOM 434 CD2 LEU A 30 6.919 -3.008 -3.541 1.00 0.00 C ATOM 0 H LEU A 30 6.155 -5.337 -1.077 1.00 0.00 H new ATOM 0 HA LEU A 30 8.377 -3.573 -1.549 1.00 0.00 H new ATOM 0 HB2 LEU A 30 5.647 -3.006 -0.368 1.00 0.00 H new ATOM 0 HB3 LEU A 30 6.820 -1.803 -0.867 1.00 0.00 H new ATOM 0 HG LEU A 30 5.129 -3.624 -2.559 1.00 0.00 H new ATOM 0 HD11 LEU A 30 4.671 -1.519 -3.765 1.00 0.00 H new ATOM 0 HD12 LEU A 30 4.286 -1.388 -2.032 1.00 0.00 H new ATOM 0 HD13 LEU A 30 5.779 -0.659 -2.670 1.00 0.00 H new ATOM 0 HD21 LEU A 30 6.469 -3.002 -4.534 1.00 0.00 H new ATOM 0 HD22 LEU A 30 7.654 -2.206 -3.471 1.00 0.00 H new ATOM 0 HD23 LEU A 30 7.410 -3.966 -3.371 1.00 0.00 H new ATOM 446 N LEU A 31 8.314 -2.453 1.014 1.00 0.00 N ATOM 447 CA LEU A 31 8.994 -2.216 2.280 1.00 0.00 C ATOM 448 C LEU A 31 8.030 -2.164 3.460 1.00 0.00 C ATOM 449 O LEU A 31 8.230 -2.854 4.458 1.00 0.00 O ATOM 450 CB LEU A 31 9.804 -0.932 2.163 1.00 0.00 C ATOM 451 CG LEU A 31 10.626 -0.857 0.878 1.00 0.00 C ATOM 452 CD1 LEU A 31 11.535 0.351 0.877 1.00 0.00 C ATOM 453 CD2 LEU A 31 11.426 -2.132 0.677 1.00 0.00 C ATOM 0 H LEU A 31 8.027 -1.607 0.521 1.00 0.00 H new ATOM 0 HA LEU A 31 9.660 -3.055 2.482 1.00 0.00 H new ATOM 0 HB2 LEU A 31 9.128 -0.078 2.205 1.00 0.00 H new ATOM 0 HB3 LEU A 31 10.473 -0.852 3.020 1.00 0.00 H new ATOM 0 HG LEU A 31 9.932 -0.751 0.044 1.00 0.00 H new ATOM 0 HD11 LEU A 31 12.106 0.376 -0.051 1.00 0.00 H new ATOM 0 HD12 LEU A 31 10.935 1.258 0.958 1.00 0.00 H new ATOM 0 HD13 LEU A 31 12.220 0.292 1.723 1.00 0.00 H new ATOM 0 HD21 LEU A 31 12.004 -2.057 -0.244 1.00 0.00 H new ATOM 0 HD22 LEU A 31 12.103 -2.274 1.520 1.00 0.00 H new ATOM 0 HD23 LEU A 31 10.746 -2.981 0.611 1.00 0.00 H new ATOM 465 N SER A 32 6.979 -1.365 3.355 1.00 0.00 N ATOM 466 CA SER A 32 5.989 -1.312 4.439 1.00 0.00 C ATOM 467 C SER A 32 4.722 -2.065 4.080 1.00 0.00 C ATOM 468 O SER A 32 4.014 -2.593 4.934 1.00 0.00 O ATOM 469 CB SER A 32 5.625 0.127 4.738 1.00 0.00 C ATOM 470 OG SER A 32 6.548 0.722 5.633 1.00 0.00 O ATOM 0 H SER A 32 6.785 -0.758 2.558 1.00 0.00 H new ATOM 0 HA SER A 32 6.441 -1.782 5.313 1.00 0.00 H new ATOM 0 HB2 SER A 32 5.598 0.697 3.809 1.00 0.00 H new ATOM 0 HB3 SER A 32 4.623 0.168 5.166 1.00 0.00 H new ATOM 0 HG SER A 32 6.203 1.590 5.929 1.00 0.00 H new ATOM 476 N GLY A 33 4.477 -2.110 2.793 1.00 0.00 N ATOM 477 CA GLY A 33 3.482 -2.990 2.221 1.00 0.00 C ATOM 478 C GLY A 33 2.080 -2.766 2.704 1.00 0.00 C ATOM 479 O GLY A 33 1.385 -3.717 2.956 1.00 0.00 O ATOM 0 H GLY A 33 4.965 -1.534 2.107 1.00 0.00 H new ATOM 0 HA2 GLY A 33 3.499 -2.876 1.137 1.00 0.00 H new ATOM 0 HA3 GLY A 33 3.764 -4.021 2.437 1.00 0.00 H new ATOM 483 N ARG A 34 1.663 -1.537 2.874 1.00 0.00 N ATOM 484 CA ARG A 34 0.289 -1.270 3.228 1.00 0.00 C ATOM 485 C ARG A 34 -0.526 -0.750 2.009 1.00 0.00 C ATOM 486 O ARG A 34 -0.729 0.439 1.875 1.00 0.00 O ATOM 487 CB ARG A 34 0.322 -0.253 4.370 1.00 0.00 C ATOM 488 CG ARG A 34 -0.032 -0.796 5.737 1.00 0.00 C ATOM 489 CD ARG A 34 0.018 0.308 6.790 1.00 0.00 C ATOM 490 NE ARG A 34 -0.514 -0.138 8.074 1.00 0.00 N ATOM 491 CZ ARG A 34 -0.280 0.476 9.233 1.00 0.00 C ATOM 492 NH1 ARG A 34 0.526 1.530 9.283 1.00 0.00 N1+ ATOM 493 NH2 ARG A 34 -0.837 0.023 10.347 1.00 0.00 N ATOM 0 H ARG A 34 2.250 -0.709 2.774 1.00 0.00 H new ATOM 0 HA ARG A 34 -0.215 -2.183 3.544 1.00 0.00 H new ATOM 0 HB2 ARG A 34 1.321 0.181 4.418 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -0.366 0.558 4.131 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -1.029 -1.235 5.711 1.00 0.00 H new ATOM 0 HG3 ARG A 34 0.661 -1.593 6.007 1.00 0.00 H new ATOM 0 HD2 ARG A 34 1.048 0.639 6.920 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -0.552 1.169 6.440 1.00 0.00 H new ATOM 0 HE ARG A 34 -1.102 -0.972 8.085 1.00 0.00 H new ATOM 0 HH11 ARG A 34 0.970 1.874 8.431 1.00 0.00 H new ATOM 0 HH12 ARG A 34 0.701 1.996 10.173 1.00 0.00 H new ATOM 0 HH21 ARG A 34 -1.445 -0.796 10.317 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -0.658 0.493 11.234 1.00 0.00 H new ATOM 507 N CYS A 35 -0.931 -1.629 1.077 1.00 0.00 N ATOM 508 CA CYS A 35 -1.801 -1.206 -0.053 1.00 0.00 C ATOM 509 C CYS A 35 -3.309 -1.534 0.118 1.00 0.00 C ATOM 510 O CYS A 35 -3.690 -2.699 0.147 1.00 0.00 O ATOM 511 CB CYS A 35 -1.285 -1.791 -1.372 1.00 0.00 C ATOM 512 SG CYS A 35 -1.443 -0.666 -2.802 1.00 0.00 S ATOM 0 H CYS A 35 -0.681 -2.618 1.074 1.00 0.00 H new ATOM 0 HA CYS A 35 -1.739 -0.118 -0.064 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -0.236 -2.062 -1.251 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -1.829 -2.711 -1.586 1.00 0.00 H new ATOM 517 N ARG A 36 -4.170 -0.508 0.196 1.00 0.00 N ATOM 518 CA ARG A 36 -5.639 -0.693 0.181 1.00 0.00 C ATOM 519 C ARG A 36 -6.334 0.500 -0.495 1.00 0.00 C ATOM 520 O ARG A 36 -5.678 1.412 -0.978 1.00 0.00 O ATOM 521 CB ARG A 36 -6.207 -0.875 1.593 1.00 0.00 C ATOM 522 CG ARG A 36 -6.081 -2.280 2.156 1.00 0.00 C ATOM 523 CD ARG A 36 -5.839 -2.273 3.665 1.00 0.00 C ATOM 524 NE ARG A 36 -7.034 -2.458 4.484 1.00 0.00 N ATOM 525 CZ ARG A 36 -6.996 -2.631 5.816 1.00 0.00 C ATOM 526 NH1 ARG A 36 -5.836 -2.579 6.461 1.00 0.00 N1+ ATOM 527 NH2 ARG A 36 -8.111 -2.849 6.500 1.00 0.00 N ATOM 0 H ARG A 36 -3.877 0.466 0.271 1.00 0.00 H new ATOM 0 HA ARG A 36 -5.836 -1.601 -0.389 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -5.700 -0.183 2.265 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -7.261 -0.596 1.584 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -6.990 -2.841 1.937 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -5.260 -2.797 1.660 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -5.126 -3.061 3.907 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -5.373 -1.326 3.938 1.00 0.00 H new ATOM 0 HE ARG A 36 -7.943 -2.456 4.022 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -4.973 -2.408 5.945 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -5.808 -2.710 7.472 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -9.008 -2.887 6.015 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -8.072 -2.979 7.511 1.00 0.00 H new ATOM 541 N ASP A 37 -7.663 0.454 -0.561 1.00 0.00 N ATOM 542 CA ASP A 37 -8.459 1.518 -1.191 1.00 0.00 C ATOM 543 C ASP A 37 -9.595 1.977 -0.277 1.00 0.00 C ATOM 544 O ASP A 37 -9.554 3.078 0.273 1.00 0.00 O ATOM 545 CB ASP A 37 -9.031 1.039 -2.532 1.00 0.00 C ATOM 546 CG ASP A 37 -10.134 1.935 -3.063 1.00 0.00 C ATOM 547 OD1 ASP A 37 -9.822 2.942 -3.717 1.00 0.00 O ATOM 548 OD2 ASP A 37 -11.323 1.625 -2.834 1.00 0.00 O1- ATOM 0 H ASP A 37 -8.220 -0.313 -0.184 1.00 0.00 H new ATOM 0 HA ASP A 37 -7.797 2.366 -1.367 1.00 0.00 H new ATOM 0 HB2 ASP A 37 -8.227 0.989 -3.266 1.00 0.00 H new ATOM 0 HB3 ASP A 37 -9.418 0.027 -2.414 1.00 0.00 H new ATOM 553 N ASP A 38 -10.615 1.132 -0.136 1.00 0.00 N ATOM 554 CA ASP A 38 -11.741 1.410 0.758 1.00 0.00 C ATOM 555 C ASP A 38 -11.236 1.572 2.181 1.00 0.00 C ATOM 556 O ASP A 38 -11.723 2.400 2.955 1.00 0.00 O ATOM 557 CB ASP A 38 -12.759 0.268 0.681 1.00 0.00 C ATOM 558 CG ASP A 38 -13.967 0.494 1.564 1.00 0.00 C ATOM 559 OD1 ASP A 38 -14.084 -0.185 2.603 1.00 0.00 O ATOM 560 OD2 ASP A 38 -14.815 1.340 1.219 1.00 0.00 O1- ATOM 0 H ASP A 38 -10.686 0.244 -0.632 1.00 0.00 H new ATOM 0 HA ASP A 38 -12.229 2.335 0.450 1.00 0.00 H new ATOM 0 HB2 ASP A 38 -13.087 0.150 -0.352 1.00 0.00 H new ATOM 0 HB3 ASP A 38 -12.274 -0.664 0.970 1.00 0.00 H new ATOM 565 N PHE A 39 -10.245 0.766 2.500 1.00 0.00 N ATOM 566 CA PHE A 39 -9.509 0.878 3.741 1.00 0.00 C ATOM 567 C PHE A 39 -8.187 1.560 3.427 1.00 0.00 C ATOM 568 O PHE A 39 -7.803 1.628 2.263 1.00 0.00 O ATOM 569 CB PHE A 39 -9.259 -0.499 4.336 1.00 0.00 C ATOM 570 CG PHE A 39 -10.402 -1.456 4.161 1.00 0.00 C ATOM 571 CD1 PHE A 39 -10.314 -2.495 3.247 1.00 0.00 C ATOM 572 CD2 PHE A 39 -11.562 -1.316 4.903 1.00 0.00 C ATOM 573 CE1 PHE A 39 -11.365 -3.376 3.080 1.00 0.00 C ATOM 574 CE2 PHE A 39 -12.614 -2.196 4.741 1.00 0.00 C ATOM 575 CZ PHE A 39 -12.515 -3.227 3.829 1.00 0.00 C ATOM 0 H PHE A 39 -9.925 0.007 1.899 1.00 0.00 H new ATOM 0 HA PHE A 39 -10.078 1.456 4.469 1.00 0.00 H new ATOM 0 HB2 PHE A 39 -8.368 -0.926 3.876 1.00 0.00 H new ATOM 0 HB3 PHE A 39 -9.048 -0.391 5.400 1.00 0.00 H new ATOM 0 HD1 PHE A 39 -9.416 -2.617 2.660 1.00 0.00 H new ATOM 0 HD2 PHE A 39 -11.645 -0.510 5.617 1.00 0.00 H new ATOM 0 HE1 PHE A 39 -11.287 -4.181 2.364 1.00 0.00 H new ATOM 0 HE2 PHE A 39 -13.513 -2.077 5.327 1.00 0.00 H new ATOM 0 HZ PHE A 39 -13.336 -3.917 3.701 1.00 0.00 H new ATOM 585 N ARG A 40 -7.478 2.048 4.424 1.00 0.00 N ATOM 586 CA ARG A 40 -6.313 2.861 4.140 1.00 0.00 C ATOM 587 C ARG A 40 -5.067 2.293 4.801 1.00 0.00 C ATOM 588 O ARG A 40 -5.009 2.104 6.014 1.00 0.00 O ATOM 589 CB ARG A 40 -6.556 4.300 4.601 1.00 0.00 C ATOM 590 CG ARG A 40 -7.702 4.987 3.879 1.00 0.00 C ATOM 591 CD ARG A 40 -7.868 6.422 4.345 1.00 0.00 C ATOM 592 NE ARG A 40 -8.086 6.503 5.786 1.00 0.00 N ATOM 593 CZ ARG A 40 -8.465 7.605 6.428 1.00 0.00 C ATOM 594 NH1 ARG A 40 -8.652 8.741 5.766 1.00 0.00 N1+ ATOM 595 NH2 ARG A 40 -8.644 7.569 7.740 1.00 0.00 N ATOM 0 H ARG A 40 -7.680 1.902 5.413 1.00 0.00 H new ATOM 0 HA ARG A 40 -6.147 2.855 3.063 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -6.761 4.299 5.672 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -5.645 4.879 4.451 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -7.519 4.970 2.805 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -8.626 4.437 4.054 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -6.980 6.995 4.079 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -8.710 6.878 3.824 1.00 0.00 H new ATOM 0 HE ARG A 40 -7.938 5.658 6.338 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -8.505 8.774 4.757 1.00 0.00 H new ATOM 0 HH12 ARG A 40 -8.943 9.581 6.266 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -8.491 6.700 8.252 1.00 0.00 H new ATOM 0 HH22 ARG A 40 -8.934 8.410 8.238 1.00 0.00 H new ATOM 609 N CYS A 41 -4.081 2.011 3.968 1.00 0.00 N ATOM 610 CA CYS A 41 -2.792 1.511 4.411 1.00 0.00 C ATOM 611 C CYS A 41 -1.622 2.299 3.738 1.00 0.00 C ATOM 612 O CYS A 41 -1.744 2.691 2.583 1.00 0.00 O ATOM 613 CB CYS A 41 -2.766 0.010 4.106 1.00 0.00 C ATOM 614 SG CYS A 41 -3.378 -1.067 5.456 1.00 0.00 S ATOM 0 H CYS A 41 -4.153 2.124 2.957 1.00 0.00 H new ATOM 0 HA CYS A 41 -2.652 1.661 5.481 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -3.366 -0.174 3.215 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -1.743 -0.279 3.867 1.00 0.00 H new ATOM 619 N TRP A 42 -0.505 2.546 4.454 1.00 0.00 N ATOM 620 CA TRP A 42 0.705 3.195 3.865 1.00 0.00 C ATOM 621 C TRP A 42 1.699 2.173 3.247 1.00 0.00 C ATOM 622 O TRP A 42 2.417 1.483 3.977 1.00 0.00 O ATOM 623 CB TRP A 42 1.492 3.955 4.947 1.00 0.00 C ATOM 624 CG TRP A 42 0.765 5.059 5.656 1.00 0.00 C ATOM 625 CD1 TRP A 42 -0.024 4.942 6.762 1.00 0.00 C ATOM 626 CD2 TRP A 42 0.806 6.457 5.339 1.00 0.00 C ATOM 627 NE1 TRP A 42 -0.490 6.178 7.143 1.00 0.00 N ATOM 628 CE2 TRP A 42 0.004 7.123 6.284 1.00 0.00 C ATOM 629 CE3 TRP A 42 1.435 7.211 4.346 1.00 0.00 C ATOM 630 CZ2 TRP A 42 -0.184 8.503 6.262 1.00 0.00 C ATOM 631 CZ3 TRP A 42 1.247 8.576 4.324 1.00 0.00 C ATOM 632 CH2 TRP A 42 0.445 9.212 5.276 1.00 0.00 C ATOM 0 H TRP A 42 -0.407 2.309 5.441 1.00 0.00 H new ATOM 0 HA TRP A 42 0.326 3.859 3.088 1.00 0.00 H new ATOM 0 HB2 TRP A 42 1.828 3.235 5.693 1.00 0.00 H new ATOM 0 HB3 TRP A 42 2.385 4.377 4.486 1.00 0.00 H new ATOM 0 HD1 TRP A 42 -0.250 4.014 7.265 1.00 0.00 H new ATOM 0 HE1 TRP A 42 -1.104 6.361 7.937 1.00 0.00 H new ATOM 0 HE3 TRP A 42 2.059 6.732 3.607 1.00 0.00 H new ATOM 0 HZ2 TRP A 42 -0.804 8.995 6.997 1.00 0.00 H new ATOM 0 HZ3 TRP A 42 1.728 9.165 3.557 1.00 0.00 H new ATOM 0 HH2 TRP A 42 0.320 10.284 5.232 1.00 0.00 H new ATOM 643 N CYS A 43 1.785 2.061 1.926 1.00 0.00 N ATOM 644 CA CYS A 43 2.787 1.157 1.350 1.00 0.00 C ATOM 645 C CYS A 43 4.037 1.943 0.969 1.00 0.00 C ATOM 646 O CYS A 43 3.963 2.985 0.315 1.00 0.00 O ATOM 647 CB CYS A 43 2.244 0.342 0.157 1.00 0.00 C ATOM 648 SG CYS A 43 3.256 -1.107 -0.283 1.00 0.00 S ATOM 0 H CYS A 43 1.202 2.560 1.254 1.00 0.00 H new ATOM 0 HA CYS A 43 3.048 0.425 2.114 1.00 0.00 H new ATOM 0 HB2 CYS A 43 1.233 0.007 0.391 1.00 0.00 H new ATOM 0 HB3 CYS A 43 2.170 0.996 -0.712 1.00 0.00 H new ATOM 653 N THR A 44 5.181 1.445 1.427 1.00 0.00 N ATOM 654 CA THR A 44 6.451 2.126 1.245 1.00 0.00 C ATOM 655 C THR A 44 7.366 1.341 0.313 1.00 0.00 C ATOM 656 O THR A 44 7.423 0.105 0.388 1.00 0.00 O ATOM 657 CB THR A 44 7.159 2.318 2.601 1.00 0.00 C ATOM 658 OG1 THR A 44 6.216 2.737 3.586 1.00 0.00 O ATOM 659 CG2 THR A 44 8.266 3.338 2.498 1.00 0.00 C ATOM 0 H THR A 44 5.250 0.562 1.932 1.00 0.00 H new ATOM 0 HA THR A 44 6.241 3.099 0.800 1.00 0.00 H new ATOM 0 HB THR A 44 7.596 1.363 2.892 1.00 0.00 H new ATOM 0 HG1 THR A 44 6.672 2.856 4.445 1.00 0.00 H new ATOM 0 HG21 THR A 44 8.747 3.452 3.469 1.00 0.00 H new ATOM 0 HG22 THR A 44 9.001 3.004 1.766 1.00 0.00 H new ATOM 0 HG23 THR A 44 7.850 4.296 2.184 1.00 0.00 H new ATOM 667 N ASN A 45 8.067 2.070 -0.551 1.00 0.00 N ATOM 668 CA ASN A 45 9.023 1.504 -1.497 1.00 0.00 C ATOM 669 C ASN A 45 9.993 2.609 -1.924 1.00 0.00 C ATOM 670 O ASN A 45 9.974 3.694 -1.351 1.00 0.00 O ATOM 671 CB ASN A 45 8.283 0.912 -2.706 1.00 0.00 C ATOM 672 CG ASN A 45 9.172 0.058 -3.592 1.00 0.00 C ATOM 673 OD1 ASN A 45 9.698 0.521 -4.601 1.00 0.00 O ATOM 674 ND2 ASN A 45 9.375 -1.187 -3.202 1.00 0.00 N ATOM 0 H ASN A 45 7.985 3.085 -0.614 1.00 0.00 H new ATOM 0 HA ASN A 45 9.585 0.695 -1.031 1.00 0.00 H new ATOM 0 HB2 ASN A 45 7.447 0.309 -2.352 1.00 0.00 H new ATOM 0 HB3 ASN A 45 7.862 1.724 -3.299 1.00 0.00 H new ATOM 0 HD21 ASN A 45 9.986 -1.798 -3.744 1.00 0.00 H new ATOM 0 HD22 ASN A 45 8.921 -1.538 -2.358 1.00 0.00 H new ATOM 681 N ARG A 46 10.846 2.351 -2.902 1.00 0.00 N ATOM 682 CA ARG A 46 11.788 3.361 -3.354 1.00 0.00 C ATOM 683 C ARG A 46 11.299 3.973 -4.657 1.00 0.00 C ATOM 684 O ARG A 46 10.858 3.261 -5.557 1.00 0.00 O ATOM 685 CB ARG A 46 13.189 2.777 -3.558 1.00 0.00 C ATOM 686 CG ARG A 46 13.711 1.968 -2.383 1.00 0.00 C ATOM 687 CD ARG A 46 13.440 0.490 -2.581 1.00 0.00 C ATOM 688 NE ARG A 46 14.014 -0.326 -1.515 1.00 0.00 N ATOM 689 CZ ARG A 46 14.263 -1.630 -1.631 1.00 0.00 C ATOM 690 NH1 ARG A 46 13.968 -2.266 -2.759 1.00 0.00 N1+ ATOM 691 NH2 ARG A 46 14.809 -2.294 -0.620 1.00 0.00 N ATOM 0 H ARG A 46 10.906 1.459 -3.394 1.00 0.00 H new ATOM 0 HA ARG A 46 11.851 4.127 -2.581 1.00 0.00 H new ATOM 0 HB2 ARG A 46 13.179 2.142 -4.444 1.00 0.00 H new ATOM 0 HB3 ARG A 46 13.883 3.593 -3.758 1.00 0.00 H new ATOM 0 HG2 ARG A 46 14.782 2.133 -2.270 1.00 0.00 H new ATOM 0 HG3 ARG A 46 13.237 2.309 -1.463 1.00 0.00 H new ATOM 0 HD2 ARG A 46 12.364 0.323 -2.624 1.00 0.00 H new ATOM 0 HD3 ARG A 46 13.851 0.173 -3.540 1.00 0.00 H new ATOM 0 HE ARG A 46 14.237 0.129 -0.630 1.00 0.00 H new ATOM 0 HH11 ARG A 46 13.550 -1.756 -3.538 1.00 0.00 H new ATOM 0 HH12 ARG A 46 14.159 -3.264 -2.847 1.00 0.00 H new ATOM 0 HH21 ARG A 46 15.038 -1.806 0.246 1.00 0.00 H new ATOM 0 HH22 ARG A 46 14.999 -3.292 -0.709 1.00 0.00 H new ATOM 705 N CYS A 47 11.367 5.287 -4.751 1.00 0.00 N ATOM 706 CA CYS A 47 10.947 5.978 -5.952 1.00 0.00 C ATOM 707 C CYS A 47 12.126 6.728 -6.564 1.00 0.00 C ATOM 708 O CYS A 47 12.696 6.226 -7.553 1.00 0.00 O ATOM 709 CB CYS A 47 9.763 6.916 -5.659 1.00 0.00 C ATOM 710 SG CYS A 47 10.080 8.231 -4.426 1.00 0.00 S ATOM 711 OXT CYS A 47 12.515 7.787 -6.034 1.00 0.00 O ATOM 0 H CYS A 47 11.710 5.897 -4.009 1.00 0.00 H new ATOM 0 HA CYS A 47 10.602 5.244 -6.680 1.00 0.00 H new ATOM 0 HB2 CYS A 47 9.455 7.386 -6.593 1.00 0.00 H new ATOM 0 HB3 CYS A 47 8.923 6.314 -5.313 1.00 0.00 H new TER 716 CYS A 47