USER MOD reduce.3.24.130724 H: found=0, std=0, add=425, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 426 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 7 SER OG : rot 180:sc= 0 USER MOD Single : A 8 SER OG : rot -52:sc= -0.226! USER MOD Single : A 11 ASN : amide:sc= -4.06! C(o=-4.1!,f=-21!) USER MOD Single : A 18 THR OG1 : rot 180:sc= 0.316 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 GLN : amide:sc= -0.219 K(o=-0.22,f=-2.7!) USER MOD Single : A 35 GLN : amide:sc= 0 X(o=0,f=-0.44) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 SER OG : rot 140:sc= 0 USER MOD Single : A 43 LYS NZ :NH3+ 163:sc= 0 (180deg=-0.334) USER MOD Single : A 52 MET CE :methyl 152:sc= -0.208 (180deg=-0.434) USER MOD Single : A 58 THR OG1 : rot 180:sc= 0 USER MOD Single : A 60 GLN : amide:sc= -0.13 X(o=-0.13,f=-0.59) USER MOD Single : A 61 SER OG : rot -94:sc= 0.958 USER MOD ----------------------------------------------------------------- ATOM 32 N GLU A 3 -12.378 -9.000 6.759 1.00 0.00 N ATOM 33 CA GLU A 3 -13.665 -8.249 6.827 1.00 0.00 C ATOM 34 C GLU A 3 -13.380 -6.762 7.042 1.00 0.00 C ATOM 35 O GLU A 3 -14.135 -6.063 7.688 1.00 0.00 O ATOM 36 CB GLU A 3 -14.506 -8.784 7.988 1.00 0.00 C ATOM 37 CG GLU A 3 -13.841 -8.416 9.316 1.00 0.00 C ATOM 38 CD GLU A 3 -14.115 -9.516 10.344 1.00 0.00 C ATOM 39 OE1 GLU A 3 -13.510 -10.570 10.231 1.00 0.00 O ATOM 40 OE2 GLU A 3 -14.925 -9.286 11.226 1.00 0.00 O ATOM 0 HA GLU A 3 -14.212 -8.379 5.893 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -15.512 -8.365 7.945 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -14.608 -9.866 7.908 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -12.767 -8.293 9.176 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -14.226 -7.462 9.676 1.00 0.00 H new ATOM 47 N CYS A 4 -12.299 -6.272 6.501 1.00 0.00 N ATOM 48 CA CYS A 4 -11.972 -4.830 6.670 1.00 0.00 C ATOM 49 C CYS A 4 -11.019 -4.391 5.557 1.00 0.00 C ATOM 50 O CYS A 4 -9.814 -4.492 5.678 1.00 0.00 O ATOM 51 CB CYS A 4 -11.310 -4.610 8.032 1.00 0.00 C ATOM 52 SG CYS A 4 -10.979 -2.846 8.266 1.00 0.00 S ATOM 0 H CYS A 4 -11.629 -6.808 5.950 1.00 0.00 H new ATOM 0 HA CYS A 4 -12.887 -4.241 6.617 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -11.959 -4.977 8.827 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -10.381 -5.176 8.092 1.00 0.00 H new ATOM 57 N ASP A 5 -11.553 -3.911 4.467 1.00 0.00 N ATOM 58 CA ASP A 5 -10.688 -3.471 3.337 1.00 0.00 C ATOM 59 C ASP A 5 -9.964 -2.173 3.705 1.00 0.00 C ATOM 60 O ASP A 5 -8.917 -1.866 3.170 1.00 0.00 O ATOM 61 CB ASP A 5 -11.556 -3.234 2.100 1.00 0.00 C ATOM 62 CG ASP A 5 -11.882 -4.574 1.438 1.00 0.00 C ATOM 63 OD1 ASP A 5 -11.672 -5.593 2.074 1.00 0.00 O ATOM 64 OD2 ASP A 5 -12.337 -4.557 0.306 1.00 0.00 O ATOM 0 H ASP A 5 -12.555 -3.805 4.311 1.00 0.00 H new ATOM 0 HA ASP A 5 -9.949 -4.245 3.129 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -12.476 -2.723 2.382 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -11.034 -2.586 1.396 1.00 0.00 H new ATOM 69 N CYS A 6 -10.507 -1.405 4.610 1.00 0.00 N ATOM 70 CA CYS A 6 -9.838 -0.129 4.996 1.00 0.00 C ATOM 71 C CYS A 6 -9.194 -0.296 6.380 1.00 0.00 C ATOM 72 O CYS A 6 -9.122 -1.388 6.905 1.00 0.00 O ATOM 73 CB CYS A 6 -10.873 1.007 4.996 1.00 0.00 C ATOM 74 SG CYS A 6 -11.834 1.009 6.533 1.00 0.00 S ATOM 0 H CYS A 6 -11.381 -1.604 5.097 1.00 0.00 H new ATOM 0 HA CYS A 6 -9.055 0.122 4.280 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -10.367 1.965 4.878 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -11.543 0.893 4.144 1.00 0.00 H new ATOM 79 N SER A 7 -8.711 0.763 6.973 1.00 0.00 N ATOM 80 CA SER A 7 -8.068 0.626 8.311 1.00 0.00 C ATOM 81 C SER A 7 -8.489 1.783 9.220 1.00 0.00 C ATOM 82 O SER A 7 -7.750 2.191 10.095 1.00 0.00 O ATOM 83 CB SER A 7 -6.548 0.637 8.147 1.00 0.00 C ATOM 84 OG SER A 7 -6.175 -0.313 7.157 1.00 0.00 O ATOM 0 H SER A 7 -8.733 1.709 6.592 1.00 0.00 H new ATOM 0 HA SER A 7 -8.384 -0.314 8.763 1.00 0.00 H new ATOM 0 HB2 SER A 7 -6.209 1.632 7.859 1.00 0.00 H new ATOM 0 HB3 SER A 7 -6.067 0.399 9.096 1.00 0.00 H new ATOM 0 HG SER A 7 -5.201 -0.307 7.049 1.00 0.00 H new ATOM 90 N SER A 8 -9.665 2.316 9.029 1.00 0.00 N ATOM 91 CA SER A 8 -10.113 3.443 9.896 1.00 0.00 C ATOM 92 C SER A 8 -11.609 3.704 9.678 1.00 0.00 C ATOM 93 O SER A 8 -12.100 3.592 8.572 1.00 0.00 O ATOM 94 CB SER A 8 -9.323 4.704 9.540 1.00 0.00 C ATOM 95 OG SER A 8 -7.971 4.354 9.281 1.00 0.00 O ATOM 0 H SER A 8 -10.331 2.022 8.315 1.00 0.00 H new ATOM 0 HA SER A 8 -9.940 3.183 10.940 1.00 0.00 H new ATOM 0 HB2 SER A 8 -9.760 5.186 8.665 1.00 0.00 H new ATOM 0 HB3 SER A 8 -9.374 5.422 10.358 1.00 0.00 H new ATOM 0 HG SER A 8 -7.620 3.827 10.029 1.00 0.00 H new ATOM 101 N PRO A 9 -12.288 4.048 10.747 1.00 0.00 N ATOM 102 CA PRO A 9 -13.732 4.337 10.712 1.00 0.00 C ATOM 103 C PRO A 9 -13.977 5.747 10.168 1.00 0.00 C ATOM 104 O PRO A 9 -14.965 6.005 9.509 1.00 0.00 O ATOM 105 CB PRO A 9 -14.154 4.237 12.180 1.00 0.00 C ATOM 106 CG PRO A 9 -12.874 4.463 13.019 1.00 0.00 C ATOM 107 CD PRO A 9 -11.679 4.181 12.087 1.00 0.00 C ATOM 0 HA PRO A 9 -14.292 3.659 10.067 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -14.911 4.984 12.418 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -14.591 3.261 12.393 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -12.836 5.484 13.400 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -12.856 3.800 13.884 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -10.952 4.992 12.115 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -11.153 3.271 12.378 1.00 0.00 H new ATOM 115 N GLU A 10 -13.083 6.661 10.435 1.00 0.00 N ATOM 116 CA GLU A 10 -13.268 8.049 9.927 1.00 0.00 C ATOM 117 C GLU A 10 -13.157 8.041 8.403 1.00 0.00 C ATOM 118 O GLU A 10 -13.641 8.929 7.729 1.00 0.00 O ATOM 119 CB GLU A 10 -12.185 8.960 10.512 1.00 0.00 C ATOM 120 CG GLU A 10 -12.599 10.423 10.332 1.00 0.00 C ATOM 121 CD GLU A 10 -13.215 10.945 11.633 1.00 0.00 C ATOM 122 OE1 GLU A 10 -14.317 10.532 11.950 1.00 0.00 O ATOM 123 OE2 GLU A 10 -12.572 11.750 12.287 1.00 0.00 O ATOM 0 H GLU A 10 -12.236 6.506 10.981 1.00 0.00 H new ATOM 0 HA GLU A 10 -14.249 8.420 10.225 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -12.041 8.739 11.570 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -11.232 8.776 10.015 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -11.733 11.026 10.060 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -13.317 10.511 9.517 1.00 0.00 H new ATOM 130 N ASN A 11 -12.527 7.038 7.853 1.00 0.00 N ATOM 131 CA ASN A 11 -12.387 6.964 6.374 1.00 0.00 C ATOM 132 C ASN A 11 -13.780 7.020 5.733 1.00 0.00 C ATOM 133 O ASN A 11 -14.623 6.195 6.027 1.00 0.00 O ATOM 134 CB ASN A 11 -11.706 5.648 5.998 1.00 0.00 C ATOM 135 CG ASN A 11 -11.500 5.594 4.485 1.00 0.00 C ATOM 136 OD1 ASN A 11 -11.977 6.446 3.762 1.00 0.00 O ATOM 137 ND2 ASN A 11 -10.803 4.618 3.971 1.00 0.00 N ATOM 0 H ASN A 11 -12.103 6.266 8.367 1.00 0.00 H new ATOM 0 HA ASN A 11 -11.786 7.800 6.017 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -10.747 5.564 6.509 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -12.316 4.805 6.323 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -10.659 4.570 2.962 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -10.402 3.903 4.578 1.00 0.00 H new ATOM 144 N PRO A 12 -13.986 7.994 4.881 1.00 0.00 N ATOM 145 CA PRO A 12 -15.277 8.180 4.192 1.00 0.00 C ATOM 146 C PRO A 12 -15.409 7.208 3.015 1.00 0.00 C ATOM 147 O PRO A 12 -16.461 7.085 2.418 1.00 0.00 O ATOM 148 CB PRO A 12 -15.210 9.628 3.697 1.00 0.00 C ATOM 149 CG PRO A 12 -13.709 9.996 3.619 1.00 0.00 C ATOM 150 CD PRO A 12 -12.963 8.999 4.524 1.00 0.00 C ATOM 0 HA PRO A 12 -16.136 7.989 4.836 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -15.685 9.727 2.721 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -15.738 10.296 4.378 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -13.348 9.933 2.593 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -13.544 11.020 3.953 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -12.121 8.542 4.004 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -12.561 9.490 5.410 1.00 0.00 H new ATOM 158 N CYS A 13 -14.354 6.522 2.671 1.00 0.00 N ATOM 159 CA CYS A 13 -14.429 5.571 1.529 1.00 0.00 C ATOM 160 C CYS A 13 -14.611 4.141 2.046 1.00 0.00 C ATOM 161 O CYS A 13 -14.583 3.195 1.284 1.00 0.00 O ATOM 162 CB CYS A 13 -13.138 5.658 0.713 1.00 0.00 C ATOM 163 SG CYS A 13 -13.382 6.801 -0.671 1.00 0.00 S ATOM 0 H CYS A 13 -13.445 6.579 3.131 1.00 0.00 H new ATOM 0 HA CYS A 13 -15.281 5.832 0.901 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -12.318 6.002 1.343 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -12.862 4.671 0.341 1.00 0.00 H new ATOM 168 N CYS A 14 -14.801 3.965 3.328 1.00 0.00 N ATOM 169 CA CYS A 14 -14.984 2.581 3.851 1.00 0.00 C ATOM 170 C CYS A 14 -16.017 2.573 4.984 1.00 0.00 C ATOM 171 O CYS A 14 -15.905 3.297 5.953 1.00 0.00 O ATOM 172 CB CYS A 14 -13.625 2.021 4.322 1.00 0.00 C ATOM 173 SG CYS A 14 -13.387 2.229 6.113 1.00 0.00 S ATOM 0 H CYS A 14 -14.837 4.708 4.025 1.00 0.00 H new ATOM 0 HA CYS A 14 -15.362 1.938 3.056 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -13.561 0.963 4.068 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -12.820 2.526 3.788 1.00 0.00 H new ATOM 178 N ASP A 15 -17.023 1.748 4.861 1.00 0.00 N ATOM 179 CA ASP A 15 -18.065 1.674 5.920 1.00 0.00 C ATOM 180 C ASP A 15 -17.434 1.148 7.209 1.00 0.00 C ATOM 181 O ASP A 15 -16.815 0.101 7.224 1.00 0.00 O ATOM 182 CB ASP A 15 -19.176 0.722 5.473 1.00 0.00 C ATOM 183 CG ASP A 15 -20.478 1.081 6.191 1.00 0.00 C ATOM 184 OD1 ASP A 15 -20.405 1.751 7.208 1.00 0.00 O ATOM 185 OD2 ASP A 15 -21.527 0.679 5.713 1.00 0.00 O ATOM 0 H ASP A 15 -17.166 1.121 4.069 1.00 0.00 H new ATOM 0 HA ASP A 15 -18.484 2.665 6.094 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -19.314 0.789 4.394 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -18.898 -0.308 5.696 1.00 0.00 H new ATOM 190 N ALA A 16 -17.585 1.864 8.290 1.00 0.00 N ATOM 191 CA ALA A 16 -16.993 1.406 9.578 1.00 0.00 C ATOM 192 C ALA A 16 -17.779 0.200 10.098 1.00 0.00 C ATOM 193 O ALA A 16 -17.214 -0.758 10.585 1.00 0.00 O ATOM 194 CB ALA A 16 -17.064 2.538 10.604 1.00 0.00 C ATOM 0 H ALA A 16 -18.093 2.747 8.336 1.00 0.00 H new ATOM 0 HA ALA A 16 -15.952 1.124 9.419 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -16.631 2.203 11.546 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -16.507 3.399 10.235 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -18.105 2.820 10.763 1.00 0.00 H new ATOM 200 N ALA A 17 -19.079 0.240 9.994 1.00 0.00 N ATOM 201 CA ALA A 17 -19.900 -0.904 10.481 1.00 0.00 C ATOM 202 C ALA A 17 -19.388 -2.199 9.848 1.00 0.00 C ATOM 203 O ALA A 17 -19.600 -3.280 10.360 1.00 0.00 O ATOM 204 CB ALA A 17 -21.362 -0.690 10.089 1.00 0.00 C ATOM 0 H ALA A 17 -19.608 1.015 9.593 1.00 0.00 H new ATOM 0 HA ALA A 17 -19.823 -0.971 11.566 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -21.961 -1.528 10.446 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -21.727 0.234 10.537 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -21.442 -0.623 9.004 1.00 0.00 H new ATOM 210 N THR A 18 -18.716 -2.097 8.733 1.00 0.00 N ATOM 211 CA THR A 18 -18.192 -3.322 8.067 1.00 0.00 C ATOM 212 C THR A 18 -16.673 -3.213 7.915 1.00 0.00 C ATOM 213 O THR A 18 -15.998 -4.181 7.623 1.00 0.00 O ATOM 214 CB THR A 18 -18.835 -3.465 6.684 1.00 0.00 C ATOM 215 OG1 THR A 18 -18.119 -2.673 5.746 1.00 0.00 O ATOM 216 CG2 THR A 18 -20.290 -2.999 6.744 1.00 0.00 C ATOM 0 H THR A 18 -18.508 -1.220 8.256 1.00 0.00 H new ATOM 0 HA THR A 18 -18.433 -4.195 8.673 1.00 0.00 H new ATOM 0 HB THR A 18 -18.804 -4.510 6.376 1.00 0.00 H new ATOM 0 HG1 THR A 18 -18.528 -2.765 4.860 1.00 0.00 H new ATOM 0 HG21 THR A 18 -20.746 -3.101 5.759 1.00 0.00 H new ATOM 0 HG22 THR A 18 -20.838 -3.608 7.463 1.00 0.00 H new ATOM 0 HG23 THR A 18 -20.325 -1.954 7.053 1.00 0.00 H new ATOM 224 N CYS A 19 -16.128 -2.043 8.111 1.00 0.00 N ATOM 225 CA CYS A 19 -14.653 -1.878 7.978 1.00 0.00 C ATOM 226 C CYS A 19 -14.250 -2.082 6.516 1.00 0.00 C ATOM 227 O CYS A 19 -13.087 -2.236 6.199 1.00 0.00 O ATOM 228 CB CYS A 19 -13.949 -2.924 8.846 1.00 0.00 C ATOM 229 SG CYS A 19 -12.426 -2.222 9.530 1.00 0.00 S ATOM 0 H CYS A 19 -16.640 -1.196 8.357 1.00 0.00 H new ATOM 0 HA CYS A 19 -14.365 -0.877 8.301 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -14.608 -3.244 9.653 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -13.719 -3.809 8.252 1.00 0.00 H new ATOM 234 N LYS A 20 -15.201 -2.092 5.622 1.00 0.00 N ATOM 235 CA LYS A 20 -14.863 -2.301 4.185 1.00 0.00 C ATOM 236 C LYS A 20 -15.172 -1.038 3.380 1.00 0.00 C ATOM 237 O LYS A 20 -15.451 0.011 3.928 1.00 0.00 O ATOM 238 CB LYS A 20 -15.685 -3.468 3.632 1.00 0.00 C ATOM 239 CG LYS A 20 -15.498 -4.698 4.525 1.00 0.00 C ATOM 240 CD LYS A 20 -16.504 -5.777 4.120 1.00 0.00 C ATOM 241 CE LYS A 20 -17.012 -6.496 5.371 1.00 0.00 C ATOM 242 NZ LYS A 20 -18.231 -7.282 5.030 1.00 0.00 N ATOM 0 H LYS A 20 -16.193 -1.965 5.823 1.00 0.00 H new ATOM 0 HA LYS A 20 -13.800 -2.525 4.101 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -16.739 -3.195 3.589 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -15.372 -3.695 2.613 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -14.481 -5.079 4.430 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -15.640 -4.427 5.571 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -17.339 -5.328 3.582 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -16.035 -6.491 3.443 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -16.239 -7.156 5.764 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -17.240 -5.772 6.153 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -18.577 -7.771 5.880 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -18.969 -6.641 4.674 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -17.999 -7.983 4.298 1.00 0.00 H new ATOM 256 N LEU A 21 -15.117 -1.132 2.079 1.00 0.00 N ATOM 257 CA LEU A 21 -15.399 0.057 1.229 1.00 0.00 C ATOM 258 C LEU A 21 -16.908 0.295 1.160 1.00 0.00 C ATOM 259 O LEU A 21 -17.684 -0.617 0.956 1.00 0.00 O ATOM 260 CB LEU A 21 -14.851 -0.182 -0.178 1.00 0.00 C ATOM 261 CG LEU A 21 -13.349 0.098 -0.180 1.00 0.00 C ATOM 262 CD1 LEU A 21 -12.594 -1.171 -0.574 1.00 0.00 C ATOM 263 CD2 LEU A 21 -13.038 1.209 -1.185 1.00 0.00 C ATOM 0 H LEU A 21 -14.888 -1.984 1.568 1.00 0.00 H new ATOM 0 HA LEU A 21 -14.918 0.934 1.662 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -15.043 -1.209 -0.488 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -15.356 0.466 -0.894 1.00 0.00 H new ATOM 0 HG LEU A 21 -13.037 0.412 0.816 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -11.522 -0.971 -0.575 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -12.815 -1.963 0.142 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -12.906 -1.485 -1.570 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -11.966 1.409 -1.186 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -13.350 0.896 -2.181 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -13.576 2.115 -0.904 1.00 0.00 H new ATOM 275 N ARG A 22 -17.328 1.516 1.338 1.00 0.00 N ATOM 276 CA ARG A 22 -18.788 1.817 1.292 1.00 0.00 C ATOM 277 C ARG A 22 -19.241 2.013 -0.160 1.00 0.00 C ATOM 278 O ARG A 22 -20.196 1.399 -0.593 1.00 0.00 O ATOM 279 CB ARG A 22 -19.077 3.089 2.092 1.00 0.00 C ATOM 280 CG ARG A 22 -20.298 2.863 2.987 1.00 0.00 C ATOM 281 CD ARG A 22 -21.160 4.126 3.002 1.00 0.00 C ATOM 282 NE ARG A 22 -22.387 3.881 3.809 1.00 0.00 N ATOM 283 CZ ARG A 22 -22.647 4.634 4.843 1.00 0.00 C ATOM 284 NH1 ARG A 22 -21.745 4.800 5.771 1.00 0.00 N ATOM 285 NH2 ARG A 22 -23.808 5.221 4.948 1.00 0.00 N ATOM 0 H ARG A 22 -16.724 2.319 1.513 1.00 0.00 H new ATOM 0 HA ARG A 22 -19.335 0.980 1.726 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -18.212 3.354 2.699 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -19.259 3.924 1.415 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -20.880 2.017 2.620 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -19.979 2.615 3.999 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -20.596 4.959 3.422 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -21.431 4.406 1.984 1.00 0.00 H new ATOM 0 HE ARG A 22 -23.024 3.126 3.554 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -20.838 4.342 5.688 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -21.947 5.388 6.579 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -24.513 5.091 4.222 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -24.011 5.809 5.756 1.00 0.00 H new ATOM 299 N PRO A 23 -18.548 2.869 -0.869 1.00 0.00 N ATOM 300 CA PRO A 23 -18.867 3.173 -2.274 1.00 0.00 C ATOM 301 C PRO A 23 -18.298 2.092 -3.197 1.00 0.00 C ATOM 302 O PRO A 23 -17.958 1.009 -2.766 1.00 0.00 O ATOM 303 CB PRO A 23 -18.167 4.513 -2.516 1.00 0.00 C ATOM 304 CG PRO A 23 -17.040 4.615 -1.459 1.00 0.00 C ATOM 305 CD PRO A 23 -17.387 3.613 -0.341 1.00 0.00 C ATOM 0 HA PRO A 23 -19.938 3.211 -2.472 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -17.758 4.561 -3.525 1.00 0.00 H new ATOM 0 HB3 PRO A 23 -18.869 5.341 -2.417 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -16.072 4.380 -1.902 1.00 0.00 H new ATOM 0 HG3 PRO A 23 -16.972 5.628 -1.063 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -16.550 2.947 -0.129 1.00 0.00 H new ATOM 0 HD3 PRO A 23 -17.631 4.124 0.590 1.00 0.00 H new ATOM 313 N GLY A 24 -18.185 2.383 -4.464 1.00 0.00 N ATOM 314 CA GLY A 24 -17.632 1.378 -5.414 1.00 0.00 C ATOM 315 C GLY A 24 -16.118 1.568 -5.516 1.00 0.00 C ATOM 316 O GLY A 24 -15.528 1.400 -6.565 1.00 0.00 O ATOM 0 H GLY A 24 -18.452 3.274 -4.882 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -17.862 0.369 -5.071 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -18.093 1.494 -6.395 1.00 0.00 H new ATOM 320 N ALA A 25 -15.487 1.924 -4.431 1.00 0.00 N ATOM 321 CA ALA A 25 -14.013 2.134 -4.456 1.00 0.00 C ATOM 322 C ALA A 25 -13.298 0.802 -4.233 1.00 0.00 C ATOM 323 O ALA A 25 -13.701 -0.002 -3.416 1.00 0.00 O ATOM 324 CB ALA A 25 -13.622 3.117 -3.348 1.00 0.00 C ATOM 0 H ALA A 25 -15.931 2.079 -3.526 1.00 0.00 H new ATOM 0 HA ALA A 25 -13.721 2.540 -5.425 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -12.543 3.273 -3.364 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -14.128 4.068 -3.510 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -13.916 2.710 -2.380 1.00 0.00 H new ATOM 330 N GLN A 26 -12.235 0.565 -4.951 1.00 0.00 N ATOM 331 CA GLN A 26 -11.489 -0.711 -4.780 1.00 0.00 C ATOM 332 C GLN A 26 -10.626 -0.620 -3.522 1.00 0.00 C ATOM 333 O GLN A 26 -10.172 -1.614 -2.991 1.00 0.00 O ATOM 334 CB GLN A 26 -10.599 -0.947 -6.001 1.00 0.00 C ATOM 335 CG GLN A 26 -10.964 -2.287 -6.636 1.00 0.00 C ATOM 336 CD GLN A 26 -12.095 -2.085 -7.647 1.00 0.00 C ATOM 337 OE1 GLN A 26 -12.341 -0.981 -8.088 1.00 0.00 O ATOM 338 NE2 GLN A 26 -12.799 -3.114 -8.034 1.00 0.00 N ATOM 0 H GLN A 26 -11.851 1.202 -5.649 1.00 0.00 H new ATOM 0 HA GLN A 26 -12.190 -1.540 -4.682 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -10.730 -0.141 -6.723 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -9.549 -0.944 -5.707 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -10.093 -2.716 -7.131 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -11.273 -2.994 -5.866 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -12.592 -4.042 -7.664 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -13.556 -2.990 -8.707 1.00 0.00 H new ATOM 347 N CYS A 27 -10.404 0.570 -3.040 1.00 0.00 N ATOM 348 CA CYS A 27 -9.579 0.743 -1.814 1.00 0.00 C ATOM 349 C CYS A 27 -9.948 2.079 -1.163 1.00 0.00 C ATOM 350 O CYS A 27 -10.118 3.079 -1.831 1.00 0.00 O ATOM 351 CB CYS A 27 -8.087 0.718 -2.193 1.00 0.00 C ATOM 352 SG CYS A 27 -7.092 1.496 -0.890 1.00 0.00 S ATOM 0 H CYS A 27 -10.761 1.435 -3.445 1.00 0.00 H new ATOM 0 HA CYS A 27 -9.769 -0.066 -1.109 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -7.760 -0.311 -2.344 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -7.936 1.242 -3.137 1.00 0.00 H new ATOM 357 N GLY A 28 -10.077 2.105 0.135 1.00 0.00 N ATOM 358 CA GLY A 28 -10.439 3.374 0.822 1.00 0.00 C ATOM 359 C GLY A 28 -9.165 4.067 1.291 1.00 0.00 C ATOM 360 O GLY A 28 -9.146 5.255 1.543 1.00 0.00 O ATOM 0 H GLY A 28 -9.947 1.301 0.749 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -10.993 4.024 0.145 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -11.091 3.169 1.672 1.00 0.00 H new ATOM 364 N GLU A 29 -8.099 3.331 1.409 1.00 0.00 N ATOM 365 CA GLU A 29 -6.825 3.943 1.862 1.00 0.00 C ATOM 366 C GLU A 29 -5.673 2.968 1.611 1.00 0.00 C ATOM 367 O GLU A 29 -5.852 1.766 1.611 1.00 0.00 O ATOM 368 CB GLU A 29 -6.927 4.258 3.353 1.00 0.00 C ATOM 369 CG GLU A 29 -6.919 2.956 4.152 1.00 0.00 C ATOM 370 CD GLU A 29 -5.562 2.784 4.837 1.00 0.00 C ATOM 371 OE1 GLU A 29 -5.417 3.261 5.951 1.00 0.00 O ATOM 372 OE2 GLU A 29 -4.690 2.177 4.237 1.00 0.00 O ATOM 0 H GLU A 29 -8.056 2.331 1.211 1.00 0.00 H new ATOM 0 HA GLU A 29 -6.637 4.863 1.309 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -6.094 4.890 3.660 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -7.841 4.816 3.556 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -7.715 2.969 4.897 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -7.114 2.111 3.492 1.00 0.00 H new ATOM 379 N GLY A 30 -4.491 3.476 1.392 1.00 0.00 N ATOM 380 CA GLY A 30 -3.328 2.580 1.137 1.00 0.00 C ATOM 381 C GLY A 30 -2.211 3.378 0.459 1.00 0.00 C ATOM 382 O GLY A 30 -2.460 4.338 -0.244 1.00 0.00 O ATOM 0 H GLY A 30 -4.280 4.474 1.379 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -2.969 2.156 2.075 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -3.630 1.745 0.504 1.00 0.00 H new ATOM 386 N LEU A 31 -0.981 2.992 0.664 1.00 0.00 N ATOM 387 CA LEU A 31 0.147 3.732 0.031 1.00 0.00 C ATOM 388 C LEU A 31 -0.011 3.704 -1.490 1.00 0.00 C ATOM 389 O LEU A 31 0.624 4.454 -2.204 1.00 0.00 O ATOM 390 CB LEU A 31 1.474 3.075 0.419 1.00 0.00 C ATOM 391 CG LEU A 31 1.716 3.256 1.919 1.00 0.00 C ATOM 392 CD1 LEU A 31 2.261 1.955 2.511 1.00 0.00 C ATOM 393 CD2 LEU A 31 2.731 4.381 2.139 1.00 0.00 C ATOM 0 H LEU A 31 -0.709 2.197 1.242 1.00 0.00 H new ATOM 0 HA LEU A 31 0.140 4.766 0.377 1.00 0.00 H new ATOM 0 HB2 LEU A 31 1.453 2.014 0.169 1.00 0.00 H new ATOM 0 HB3 LEU A 31 2.292 3.520 -0.148 1.00 0.00 H new ATOM 0 HG LEU A 31 0.777 3.511 2.410 1.00 0.00 H new ATOM 0 HD11 LEU A 31 2.433 2.085 3.579 1.00 0.00 H new ATOM 0 HD12 LEU A 31 1.539 1.154 2.355 1.00 0.00 H new ATOM 0 HD13 LEU A 31 3.200 1.698 2.021 1.00 0.00 H new ATOM 0 HD21 LEU A 31 2.904 4.511 3.207 1.00 0.00 H new ATOM 0 HD22 LEU A 31 3.670 4.125 1.648 1.00 0.00 H new ATOM 0 HD23 LEU A 31 2.343 5.309 1.719 1.00 0.00 H new ATOM 405 N CYS A 32 -0.853 2.842 -1.994 1.00 0.00 N ATOM 406 CA CYS A 32 -1.045 2.767 -3.471 1.00 0.00 C ATOM 407 C CYS A 32 -2.532 2.910 -3.805 1.00 0.00 C ATOM 408 O CYS A 32 -3.060 2.203 -4.641 1.00 0.00 O ATOM 409 CB CYS A 32 -0.533 1.419 -3.980 1.00 0.00 C ATOM 410 SG CYS A 32 1.014 1.008 -3.137 1.00 0.00 S ATOM 0 H CYS A 32 -1.415 2.188 -1.448 1.00 0.00 H new ATOM 0 HA CYS A 32 -0.490 3.573 -3.951 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -1.276 0.643 -3.798 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -0.373 1.461 -5.057 1.00 0.00 H new ATOM 415 N CYS A 33 -3.212 3.819 -3.161 1.00 0.00 N ATOM 416 CA CYS A 33 -4.663 4.002 -3.446 1.00 0.00 C ATOM 417 C CYS A 33 -4.923 5.442 -3.891 1.00 0.00 C ATOM 418 O CYS A 33 -4.711 6.381 -3.148 1.00 0.00 O ATOM 419 CB CYS A 33 -5.472 3.706 -2.182 1.00 0.00 C ATOM 420 SG CYS A 33 -5.342 1.946 -1.794 1.00 0.00 S ATOM 0 H CYS A 33 -2.826 4.442 -2.451 1.00 0.00 H new ATOM 0 HA CYS A 33 -4.964 3.319 -4.240 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -5.100 4.303 -1.349 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -6.516 3.982 -2.331 1.00 0.00 H new ATOM 425 N GLU A 34 -5.385 5.622 -5.096 1.00 0.00 N ATOM 426 CA GLU A 34 -5.664 7.000 -5.587 1.00 0.00 C ATOM 427 C GLU A 34 -7.166 7.153 -5.827 1.00 0.00 C ATOM 428 O GLU A 34 -7.771 6.383 -6.546 1.00 0.00 O ATOM 429 CB GLU A 34 -4.911 7.240 -6.895 1.00 0.00 C ATOM 430 CG GLU A 34 -4.508 8.713 -6.982 1.00 0.00 C ATOM 431 CD GLU A 34 -2.982 8.826 -6.961 1.00 0.00 C ATOM 432 OE1 GLU A 34 -2.344 8.110 -7.713 1.00 0.00 O ATOM 433 OE2 GLU A 34 -2.479 9.629 -6.191 1.00 0.00 O ATOM 0 H GLU A 34 -5.582 4.875 -5.762 1.00 0.00 H new ATOM 0 HA GLU A 34 -5.335 7.727 -4.844 1.00 0.00 H new ATOM 0 HB2 GLU A 34 -4.026 6.605 -6.940 1.00 0.00 H new ATOM 0 HB3 GLU A 34 -5.539 6.972 -7.744 1.00 0.00 H new ATOM 0 HG2 GLU A 34 -4.904 9.156 -7.896 1.00 0.00 H new ATOM 0 HG3 GLU A 34 -4.936 9.268 -6.147 1.00 0.00 H new ATOM 440 N GLN A 35 -7.775 8.138 -5.228 1.00 0.00 N ATOM 441 CA GLN A 35 -9.239 8.329 -5.423 1.00 0.00 C ATOM 442 C GLN A 35 -9.982 7.116 -4.861 1.00 0.00 C ATOM 443 O GLN A 35 -11.009 6.712 -5.368 1.00 0.00 O ATOM 444 CB GLN A 35 -9.540 8.469 -6.916 1.00 0.00 C ATOM 445 CG GLN A 35 -10.062 9.880 -7.202 1.00 0.00 C ATOM 446 CD GLN A 35 -10.421 9.999 -8.684 1.00 0.00 C ATOM 447 OE1 GLN A 35 -11.054 9.124 -9.240 1.00 0.00 O ATOM 448 NE2 GLN A 35 -10.040 11.054 -9.351 1.00 0.00 N ATOM 0 H GLN A 35 -7.324 8.817 -4.614 1.00 0.00 H new ATOM 0 HA GLN A 35 -9.565 9.230 -4.904 1.00 0.00 H new ATOM 0 HB2 GLN A 35 -8.639 8.278 -7.499 1.00 0.00 H new ATOM 0 HB3 GLN A 35 -10.279 7.728 -7.220 1.00 0.00 H new ATOM 0 HG2 GLN A 35 -10.938 10.087 -6.587 1.00 0.00 H new ATOM 0 HG3 GLN A 35 -9.306 10.620 -6.939 1.00 0.00 H new ATOM 0 HE21 GLN A 35 -9.508 11.788 -8.884 1.00 0.00 H new ATOM 0 HE22 GLN A 35 -10.274 11.144 -10.340 1.00 0.00 H new ATOM 457 N CYS A 36 -9.466 6.534 -3.812 1.00 0.00 N ATOM 458 CA CYS A 36 -10.131 5.345 -3.205 1.00 0.00 C ATOM 459 C CYS A 36 -10.141 4.188 -4.205 1.00 0.00 C ATOM 460 O CYS A 36 -11.062 3.395 -4.242 1.00 0.00 O ATOM 461 CB CYS A 36 -11.569 5.701 -2.823 1.00 0.00 C ATOM 462 SG CYS A 36 -11.555 6.954 -1.518 1.00 0.00 S ATOM 0 H CYS A 36 -8.608 6.832 -3.347 1.00 0.00 H new ATOM 0 HA CYS A 36 -9.581 5.045 -2.313 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -12.106 6.075 -3.695 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -12.097 4.811 -2.481 1.00 0.00 H new ATOM 467 N LYS A 37 -9.124 4.078 -5.016 1.00 0.00 N ATOM 468 CA LYS A 37 -9.082 2.965 -6.007 1.00 0.00 C ATOM 469 C LYS A 37 -7.664 2.393 -6.077 1.00 0.00 C ATOM 470 O LYS A 37 -6.710 3.016 -5.654 1.00 0.00 O ATOM 471 CB LYS A 37 -9.488 3.490 -7.386 1.00 0.00 C ATOM 472 CG LYS A 37 -10.414 2.478 -8.064 1.00 0.00 C ATOM 473 CD LYS A 37 -11.382 3.211 -8.996 1.00 0.00 C ATOM 474 CE LYS A 37 -11.779 2.287 -10.148 1.00 0.00 C ATOM 475 NZ LYS A 37 -12.299 3.102 -11.283 1.00 0.00 N ATOM 0 H LYS A 37 -8.323 4.709 -5.035 1.00 0.00 H new ATOM 0 HA LYS A 37 -9.774 2.182 -5.698 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -9.992 4.451 -7.287 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -8.602 3.656 -7.999 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -9.827 1.755 -8.629 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -10.971 1.919 -7.312 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -12.269 3.523 -8.444 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -10.914 4.115 -9.386 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -10.919 1.701 -10.471 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -12.539 1.580 -9.816 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -12.569 2.474 -12.067 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -13.131 3.642 -10.970 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -11.560 3.759 -11.605 1.00 0.00 H new ATOM 489 N PHE A 38 -7.518 1.209 -6.609 1.00 0.00 N ATOM 490 CA PHE A 38 -6.162 0.597 -6.708 1.00 0.00 C ATOM 491 C PHE A 38 -5.344 1.341 -7.764 1.00 0.00 C ATOM 492 O PHE A 38 -5.626 1.269 -8.944 1.00 0.00 O ATOM 493 CB PHE A 38 -6.288 -0.872 -7.117 1.00 0.00 C ATOM 494 CG PHE A 38 -6.942 -1.658 -6.006 1.00 0.00 C ATOM 495 CD1 PHE A 38 -6.577 -1.429 -4.674 1.00 0.00 C ATOM 496 CD2 PHE A 38 -7.913 -2.618 -6.310 1.00 0.00 C ATOM 497 CE1 PHE A 38 -7.185 -2.162 -3.647 1.00 0.00 C ATOM 498 CE2 PHE A 38 -8.520 -3.350 -5.285 1.00 0.00 C ATOM 499 CZ PHE A 38 -8.156 -3.122 -3.952 1.00 0.00 C ATOM 0 H PHE A 38 -8.279 0.640 -6.979 1.00 0.00 H new ATOM 0 HA PHE A 38 -5.666 0.665 -5.740 1.00 0.00 H new ATOM 0 HB2 PHE A 38 -6.878 -0.956 -8.030 1.00 0.00 H new ATOM 0 HB3 PHE A 38 -5.303 -1.284 -7.335 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -5.827 -0.688 -4.439 1.00 0.00 H new ATOM 0 HD2 PHE A 38 -8.194 -2.794 -7.338 1.00 0.00 H new ATOM 0 HE1 PHE A 38 -6.904 -1.986 -2.619 1.00 0.00 H new ATOM 0 HE2 PHE A 38 -9.269 -4.091 -5.521 1.00 0.00 H new ATOM 0 HZ PHE A 38 -8.625 -3.687 -3.160 1.00 0.00 H new ATOM 509 N SER A 39 -4.328 2.049 -7.356 1.00 0.00 N ATOM 510 CA SER A 39 -3.497 2.784 -8.347 1.00 0.00 C ATOM 511 C SER A 39 -2.970 1.796 -9.389 1.00 0.00 C ATOM 512 O SER A 39 -3.263 0.618 -9.343 1.00 0.00 O ATOM 513 CB SER A 39 -2.320 3.454 -7.635 1.00 0.00 C ATOM 514 OG SER A 39 -2.317 4.842 -7.941 1.00 0.00 O ATOM 0 H SER A 39 -4.039 2.150 -6.383 1.00 0.00 H new ATOM 0 HA SER A 39 -4.101 3.548 -8.837 1.00 0.00 H new ATOM 0 HB2 SER A 39 -2.400 3.307 -6.558 1.00 0.00 H new ATOM 0 HB3 SER A 39 -1.382 2.998 -7.950 1.00 0.00 H new ATOM 0 HG SER A 39 -2.087 5.354 -7.137 1.00 0.00 H new ATOM 520 N ARG A 40 -2.195 2.264 -10.327 1.00 0.00 N ATOM 521 CA ARG A 40 -1.651 1.345 -11.366 1.00 0.00 C ATOM 522 C ARG A 40 -0.224 0.947 -10.986 1.00 0.00 C ATOM 523 O ARG A 40 0.488 1.696 -10.348 1.00 0.00 O ATOM 524 CB ARG A 40 -1.645 2.055 -12.722 1.00 0.00 C ATOM 525 CG ARG A 40 -0.582 3.155 -12.717 1.00 0.00 C ATOM 526 CD ARG A 40 -0.659 3.947 -14.025 1.00 0.00 C ATOM 527 NE ARG A 40 -2.057 4.416 -14.242 1.00 0.00 N ATOM 528 CZ ARG A 40 -2.467 4.707 -15.446 1.00 0.00 C ATOM 529 NH1 ARG A 40 -1.950 5.721 -16.082 1.00 0.00 N ATOM 530 NH2 ARG A 40 -3.395 3.984 -16.013 1.00 0.00 N ATOM 0 H ARG A 40 -1.915 3.240 -10.419 1.00 0.00 H new ATOM 0 HA ARG A 40 -2.273 0.452 -11.431 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -1.439 1.340 -13.518 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -2.626 2.484 -12.924 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -0.736 3.820 -11.867 1.00 0.00 H new ATOM 0 HG3 ARG A 40 0.409 2.717 -12.603 1.00 0.00 H new ATOM 0 HD2 ARG A 40 0.020 4.799 -13.987 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -0.340 3.323 -14.860 1.00 0.00 H new ATOM 0 HE ARG A 40 -2.693 4.509 -13.450 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -1.226 6.286 -15.638 1.00 0.00 H new ATOM 0 HH12 ARG A 40 -2.270 5.949 -17.023 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -3.800 3.191 -15.515 1.00 0.00 H new ATOM 0 HH22 ARG A 40 -3.715 4.212 -16.954 1.00 0.00 H new ATOM 544 N ALA A 41 0.200 -0.227 -11.368 1.00 0.00 N ATOM 545 CA ALA A 41 1.582 -0.666 -11.024 1.00 0.00 C ATOM 546 C ALA A 41 2.561 0.467 -11.319 1.00 0.00 C ATOM 547 O ALA A 41 2.204 1.477 -11.894 1.00 0.00 O ATOM 548 CB ALA A 41 1.951 -1.896 -11.855 1.00 0.00 C ATOM 0 H ALA A 41 -0.350 -0.900 -11.902 1.00 0.00 H new ATOM 0 HA ALA A 41 1.631 -0.921 -9.965 1.00 0.00 H new ATOM 0 HB1 ALA A 41 2.962 -2.216 -11.602 1.00 0.00 H new ATOM 0 HB2 ALA A 41 1.251 -2.703 -11.641 1.00 0.00 H new ATOM 0 HB3 ALA A 41 1.904 -1.647 -12.915 1.00 0.00 H new ATOM 554 N GLY A 42 3.792 0.316 -10.919 1.00 0.00 N ATOM 555 CA GLY A 42 4.781 1.397 -11.166 1.00 0.00 C ATOM 556 C GLY A 42 4.450 2.575 -10.249 1.00 0.00 C ATOM 557 O GLY A 42 4.797 3.706 -10.522 1.00 0.00 O ATOM 0 H GLY A 42 4.153 -0.505 -10.434 1.00 0.00 H new ATOM 0 HA2 GLY A 42 5.792 1.038 -10.972 1.00 0.00 H new ATOM 0 HA3 GLY A 42 4.749 1.709 -12.210 1.00 0.00 H new ATOM 561 N LYS A 43 3.767 2.314 -9.164 1.00 0.00 N ATOM 562 CA LYS A 43 3.399 3.418 -8.231 1.00 0.00 C ATOM 563 C LYS A 43 4.410 3.485 -7.084 1.00 0.00 C ATOM 564 O LYS A 43 4.543 2.564 -6.303 1.00 0.00 O ATOM 565 CB LYS A 43 2.001 3.167 -7.665 1.00 0.00 C ATOM 566 CG LYS A 43 1.654 4.264 -6.656 1.00 0.00 C ATOM 567 CD LYS A 43 1.910 5.637 -7.283 1.00 0.00 C ATOM 568 CE LYS A 43 0.871 6.636 -6.766 1.00 0.00 C ATOM 569 NZ LYS A 43 0.877 6.633 -5.275 1.00 0.00 N ATOM 0 H LYS A 43 3.449 1.386 -8.885 1.00 0.00 H new ATOM 0 HA LYS A 43 3.407 4.363 -8.774 1.00 0.00 H new ATOM 0 HB2 LYS A 43 1.268 3.155 -8.471 1.00 0.00 H new ATOM 0 HB3 LYS A 43 1.962 2.190 -7.184 1.00 0.00 H new ATOM 0 HG2 LYS A 43 0.610 4.179 -6.356 1.00 0.00 H new ATOM 0 HG3 LYS A 43 2.255 4.147 -5.755 1.00 0.00 H new ATOM 0 HD2 LYS A 43 2.915 5.980 -7.036 1.00 0.00 H new ATOM 0 HD3 LYS A 43 1.855 5.568 -8.369 1.00 0.00 H new ATOM 0 HE2 LYS A 43 1.095 7.635 -7.139 1.00 0.00 H new ATOM 0 HE3 LYS A 43 -0.119 6.372 -7.137 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 0.401 7.488 -4.924 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 0.376 5.791 -4.928 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 1.859 6.618 -4.932 1.00 0.00 H new ATOM 583 N ILE A 44 5.122 4.573 -6.976 1.00 0.00 N ATOM 584 CA ILE A 44 6.127 4.707 -5.885 1.00 0.00 C ATOM 585 C ILE A 44 5.413 4.717 -4.528 1.00 0.00 C ATOM 586 O ILE A 44 4.513 5.498 -4.294 1.00 0.00 O ATOM 587 CB ILE A 44 6.920 6.011 -6.099 1.00 0.00 C ATOM 588 CG1 ILE A 44 8.193 5.692 -6.881 1.00 0.00 C ATOM 589 CG2 ILE A 44 7.304 6.651 -4.757 1.00 0.00 C ATOM 590 CD1 ILE A 44 9.001 4.637 -6.123 1.00 0.00 C ATOM 0 H ILE A 44 5.050 5.378 -7.599 1.00 0.00 H new ATOM 0 HA ILE A 44 6.818 3.864 -5.900 1.00 0.00 H new ATOM 0 HB ILE A 44 6.294 6.713 -6.650 1.00 0.00 H new ATOM 0 HG12 ILE A 44 7.940 5.327 -7.876 1.00 0.00 H new ATOM 0 HG13 ILE A 44 8.788 6.596 -7.014 1.00 0.00 H new ATOM 0 HG21 ILE A 44 7.863 7.569 -4.938 1.00 0.00 H new ATOM 0 HG22 ILE A 44 6.401 6.881 -4.192 1.00 0.00 H new ATOM 0 HG23 ILE A 44 7.922 5.957 -4.187 1.00 0.00 H new ATOM 0 HD11 ILE A 44 9.910 4.407 -6.678 1.00 0.00 H new ATOM 0 HD12 ILE A 44 9.265 5.020 -5.137 1.00 0.00 H new ATOM 0 HD13 ILE A 44 8.404 3.732 -6.013 1.00 0.00 H new ATOM 602 N CYS A 45 5.815 3.853 -3.635 1.00 0.00 N ATOM 603 CA CYS A 45 5.166 3.812 -2.296 1.00 0.00 C ATOM 604 C CYS A 45 6.226 3.950 -1.197 1.00 0.00 C ATOM 605 O CYS A 45 5.917 3.916 -0.023 1.00 0.00 O ATOM 606 CB CYS A 45 4.436 2.480 -2.124 1.00 0.00 C ATOM 607 SG CYS A 45 5.535 1.125 -2.591 1.00 0.00 S ATOM 0 H CYS A 45 6.564 3.175 -3.776 1.00 0.00 H new ATOM 0 HA CYS A 45 4.456 4.636 -2.219 1.00 0.00 H new ATOM 0 HB2 CYS A 45 4.114 2.361 -1.090 1.00 0.00 H new ATOM 0 HB3 CYS A 45 3.538 2.463 -2.741 1.00 0.00 H new ATOM 612 N ARG A 46 7.471 4.101 -1.561 1.00 0.00 N ATOM 613 CA ARG A 46 8.531 4.235 -0.519 1.00 0.00 C ATOM 614 C ARG A 46 9.532 5.329 -0.922 1.00 0.00 C ATOM 615 O ARG A 46 9.205 6.498 -0.933 1.00 0.00 O ATOM 616 CB ARG A 46 9.251 2.896 -0.352 1.00 0.00 C ATOM 617 CG ARG A 46 8.291 1.869 0.252 1.00 0.00 C ATOM 618 CD ARG A 46 8.946 1.211 1.467 1.00 0.00 C ATOM 619 NE ARG A 46 9.186 -0.230 1.182 1.00 0.00 N ATOM 620 CZ ARG A 46 10.400 -0.708 1.213 1.00 0.00 C ATOM 621 NH1 ARG A 46 11.403 0.036 0.837 1.00 0.00 N ATOM 622 NH2 ARG A 46 10.611 -1.929 1.621 1.00 0.00 N ATOM 0 H ARG A 46 7.799 4.137 -2.526 1.00 0.00 H new ATOM 0 HA ARG A 46 8.072 4.517 0.429 1.00 0.00 H new ATOM 0 HB2 ARG A 46 9.615 2.545 -1.317 1.00 0.00 H new ATOM 0 HB3 ARG A 46 10.122 3.018 0.292 1.00 0.00 H new ATOM 0 HG2 ARG A 46 7.360 2.354 0.546 1.00 0.00 H new ATOM 0 HG3 ARG A 46 8.036 1.113 -0.491 1.00 0.00 H new ATOM 0 HD2 ARG A 46 9.888 1.708 1.700 1.00 0.00 H new ATOM 0 HD3 ARG A 46 8.304 1.318 2.342 1.00 0.00 H new ATOM 0 HE ARG A 46 8.402 -0.844 0.962 1.00 0.00 H new ATOM 0 HH11 ARG A 46 11.238 0.991 0.519 1.00 0.00 H new ATOM 0 HH12 ARG A 46 12.352 -0.337 0.861 1.00 0.00 H new ATOM 0 HH21 ARG A 46 9.827 -2.511 1.916 1.00 0.00 H new ATOM 0 HH22 ARG A 46 11.560 -2.302 1.645 1.00 0.00 H new ATOM 636 N ILE A 47 10.753 4.970 -1.241 1.00 0.00 N ATOM 637 CA ILE A 47 11.754 6.006 -1.622 1.00 0.00 C ATOM 638 C ILE A 47 12.453 5.608 -2.931 1.00 0.00 C ATOM 639 O ILE A 47 13.239 4.682 -2.949 1.00 0.00 O ATOM 640 CB ILE A 47 12.799 6.125 -0.510 1.00 0.00 C ATOM 641 CG1 ILE A 47 13.846 7.171 -0.901 1.00 0.00 C ATOM 642 CG2 ILE A 47 13.486 4.773 -0.310 1.00 0.00 C ATOM 643 CD1 ILE A 47 13.340 8.566 -0.529 1.00 0.00 C ATOM 0 H ILE A 47 11.094 4.009 -1.253 1.00 0.00 H new ATOM 0 HA ILE A 47 11.247 6.960 -1.764 1.00 0.00 H new ATOM 0 HB ILE A 47 12.309 6.428 0.416 1.00 0.00 H new ATOM 0 HG12 ILE A 47 14.787 6.966 -0.391 1.00 0.00 H new ATOM 0 HG13 ILE A 47 14.045 7.119 -1.971 1.00 0.00 H new ATOM 0 HG21 ILE A 47 14.230 4.857 0.482 1.00 0.00 H new ATOM 0 HG22 ILE A 47 12.743 4.025 -0.032 1.00 0.00 H new ATOM 0 HG23 ILE A 47 13.974 4.472 -1.237 1.00 0.00 H new ATOM 0 HD11 ILE A 47 14.086 9.310 -0.808 1.00 0.00 H new ATOM 0 HD12 ILE A 47 12.410 8.769 -1.059 1.00 0.00 H new ATOM 0 HD13 ILE A 47 13.163 8.614 0.545 1.00 0.00 H new ATOM 655 N PRO A 48 12.156 6.329 -3.986 1.00 0.00 N ATOM 656 CA PRO A 48 12.754 6.082 -5.311 1.00 0.00 C ATOM 657 C PRO A 48 14.177 6.640 -5.370 1.00 0.00 C ATOM 658 O PRO A 48 15.006 6.175 -6.128 1.00 0.00 O ATOM 659 CB PRO A 48 11.843 6.851 -6.269 1.00 0.00 C ATOM 660 CG PRO A 48 11.130 7.929 -5.421 1.00 0.00 C ATOM 661 CD PRO A 48 11.200 7.452 -3.958 1.00 0.00 C ATOM 0 HA PRO A 48 12.827 5.021 -5.550 1.00 0.00 H new ATOM 0 HB2 PRO A 48 12.421 7.308 -7.072 1.00 0.00 H new ATOM 0 HB3 PRO A 48 11.119 6.184 -6.737 1.00 0.00 H new ATOM 0 HG2 PRO A 48 11.616 8.898 -5.537 1.00 0.00 H new ATOM 0 HG3 PRO A 48 10.095 8.052 -5.740 1.00 0.00 H new ATOM 0 HD2 PRO A 48 11.541 8.248 -3.296 1.00 0.00 H new ATOM 0 HD3 PRO A 48 10.222 7.133 -3.596 1.00 0.00 H new ATOM 669 N ARG A 49 14.466 7.641 -4.584 1.00 0.00 N ATOM 670 CA ARG A 49 15.831 8.230 -4.605 1.00 0.00 C ATOM 671 C ARG A 49 16.425 8.199 -3.197 1.00 0.00 C ATOM 672 O ARG A 49 15.789 8.573 -2.233 1.00 0.00 O ATOM 673 CB ARG A 49 15.757 9.678 -5.103 1.00 0.00 C ATOM 674 CG ARG A 49 15.209 10.581 -3.994 1.00 0.00 C ATOM 675 CD ARG A 49 16.374 11.177 -3.201 1.00 0.00 C ATOM 676 NE ARG A 49 15.880 12.314 -2.375 1.00 0.00 N ATOM 677 CZ ARG A 49 15.357 13.360 -2.954 1.00 0.00 C ATOM 678 NH1 ARG A 49 16.124 14.341 -3.344 1.00 0.00 N ATOM 679 NH2 ARG A 49 14.068 13.425 -3.142 1.00 0.00 N ATOM 0 H ARG A 49 13.815 8.075 -3.929 1.00 0.00 H new ATOM 0 HA ARG A 49 16.465 7.650 -5.275 1.00 0.00 H new ATOM 0 HB2 ARG A 49 16.747 10.019 -5.406 1.00 0.00 H new ATOM 0 HB3 ARG A 49 15.116 9.737 -5.983 1.00 0.00 H new ATOM 0 HG2 ARG A 49 14.603 11.378 -4.425 1.00 0.00 H new ATOM 0 HG3 ARG A 49 14.559 10.009 -3.332 1.00 0.00 H new ATOM 0 HD2 ARG A 49 16.820 10.415 -2.561 1.00 0.00 H new ATOM 0 HD3 ARG A 49 17.154 11.519 -3.881 1.00 0.00 H new ATOM 0 HE ARG A 49 15.950 12.275 -1.358 1.00 0.00 H new ATOM 0 HH11 ARG A 49 17.132 14.290 -3.196 1.00 0.00 H new ATOM 0 HH12 ARG A 49 15.716 15.159 -3.797 1.00 0.00 H new ATOM 0 HH21 ARG A 49 13.469 12.658 -2.836 1.00 0.00 H new ATOM 0 HH22 ARG A 49 13.659 14.243 -3.595 1.00 0.00 H new ATOM 693 N GLY A 50 17.642 7.754 -3.077 1.00 0.00 N ATOM 694 CA GLY A 50 18.287 7.694 -1.736 1.00 0.00 C ATOM 695 C GLY A 50 19.046 6.375 -1.601 1.00 0.00 C ATOM 696 O GLY A 50 19.271 5.676 -2.569 1.00 0.00 O ATOM 0 H GLY A 50 18.221 7.428 -3.851 1.00 0.00 H new ATOM 0 HA2 GLY A 50 18.970 8.534 -1.610 1.00 0.00 H new ATOM 0 HA3 GLY A 50 17.533 7.775 -0.953 1.00 0.00 H new ATOM 700 N GLU A 51 19.437 6.022 -0.409 1.00 0.00 N ATOM 701 CA GLU A 51 20.177 4.744 -0.220 1.00 0.00 C ATOM 702 C GLU A 51 19.181 3.586 -0.124 1.00 0.00 C ATOM 703 O GLU A 51 19.536 2.479 0.226 1.00 0.00 O ATOM 704 CB GLU A 51 21.002 4.814 1.067 1.00 0.00 C ATOM 705 CG GLU A 51 22.491 4.833 0.717 1.00 0.00 C ATOM 706 CD GLU A 51 23.314 4.539 1.972 1.00 0.00 C ATOM 707 OE1 GLU A 51 23.638 5.480 2.678 1.00 0.00 O ATOM 708 OE2 GLU A 51 23.608 3.378 2.206 1.00 0.00 O ATOM 0 H GLU A 51 19.277 6.562 0.441 1.00 0.00 H new ATOM 0 HA GLU A 51 20.842 4.583 -1.069 1.00 0.00 H new ATOM 0 HB2 GLU A 51 20.739 5.708 1.632 1.00 0.00 H new ATOM 0 HB3 GLU A 51 20.778 3.957 1.703 1.00 0.00 H new ATOM 0 HG2 GLU A 51 22.704 4.091 -0.053 1.00 0.00 H new ATOM 0 HG3 GLU A 51 22.767 5.805 0.308 1.00 0.00 H new ATOM 715 N MET A 52 17.936 3.830 -0.432 1.00 0.00 N ATOM 716 CA MET A 52 16.928 2.739 -0.357 1.00 0.00 C ATOM 717 C MET A 52 16.421 2.415 -1.764 1.00 0.00 C ATOM 718 O MET A 52 16.517 3.231 -2.660 1.00 0.00 O ATOM 719 CB MET A 52 15.758 3.184 0.521 1.00 0.00 C ATOM 720 CG MET A 52 15.951 2.637 1.936 1.00 0.00 C ATOM 721 SD MET A 52 14.354 2.109 2.604 1.00 0.00 S ATOM 722 CE MET A 52 14.794 0.380 2.908 1.00 0.00 C ATOM 0 H MET A 52 17.576 4.736 -0.731 1.00 0.00 H new ATOM 0 HA MET A 52 17.386 1.850 0.076 1.00 0.00 H new ATOM 0 HB2 MET A 52 15.699 4.272 0.544 1.00 0.00 H new ATOM 0 HB3 MET A 52 14.818 2.823 0.104 1.00 0.00 H new ATOM 0 HG2 MET A 52 16.646 1.797 1.921 1.00 0.00 H new ATOM 0 HG3 MET A 52 16.390 3.402 2.576 1.00 0.00 H new ATOM 0 HE1 MET A 52 14.195 -0.008 3.732 1.00 0.00 H new ATOM 0 HE2 MET A 52 14.601 -0.208 2.010 1.00 0.00 H new ATOM 0 HE3 MET A 52 15.851 0.313 3.165 1.00 0.00 H new ATOM 732 N PRO A 53 15.897 1.226 -1.915 1.00 0.00 N ATOM 733 CA PRO A 53 15.366 0.751 -3.203 1.00 0.00 C ATOM 734 C PRO A 53 13.987 1.356 -3.474 1.00 0.00 C ATOM 735 O PRO A 53 13.123 1.369 -2.622 1.00 0.00 O ATOM 736 CB PRO A 53 15.266 -0.764 -3.012 1.00 0.00 C ATOM 737 CG PRO A 53 15.198 -1.009 -1.486 1.00 0.00 C ATOM 738 CD PRO A 53 15.786 0.247 -0.815 1.00 0.00 C ATOM 0 HA PRO A 53 15.991 1.031 -4.051 1.00 0.00 H new ATOM 0 HB2 PRO A 53 14.380 -1.160 -3.509 1.00 0.00 H new ATOM 0 HB3 PRO A 53 16.128 -1.268 -3.448 1.00 0.00 H new ATOM 0 HG2 PRO A 53 14.170 -1.175 -1.165 1.00 0.00 H new ATOM 0 HG3 PRO A 53 15.765 -1.898 -1.210 1.00 0.00 H new ATOM 0 HD2 PRO A 53 15.138 0.614 -0.019 1.00 0.00 H new ATOM 0 HD3 PRO A 53 16.757 0.041 -0.366 1.00 0.00 H new ATOM 746 N ASP A 54 13.778 1.845 -4.664 1.00 0.00 N ATOM 747 CA ASP A 54 12.455 2.438 -5.004 1.00 0.00 C ATOM 748 C ASP A 54 11.379 1.367 -4.823 1.00 0.00 C ATOM 749 O ASP A 54 11.594 0.207 -5.118 1.00 0.00 O ATOM 750 CB ASP A 54 12.461 2.897 -6.465 1.00 0.00 C ATOM 751 CG ASP A 54 13.842 3.445 -6.833 1.00 0.00 C ATOM 752 OD1 ASP A 54 14.585 3.779 -5.925 1.00 0.00 O ATOM 753 OD2 ASP A 54 14.132 3.518 -8.016 1.00 0.00 O ATOM 0 H ASP A 54 14.467 1.860 -5.416 1.00 0.00 H new ATOM 0 HA ASP A 54 12.254 3.291 -4.356 1.00 0.00 H new ATOM 0 HB2 ASP A 54 12.205 2.063 -7.118 1.00 0.00 H new ATOM 0 HB3 ASP A 54 11.703 3.665 -6.617 1.00 0.00 H new ATOM 758 N ASP A 55 10.226 1.735 -4.345 1.00 0.00 N ATOM 759 CA ASP A 55 9.150 0.723 -4.156 1.00 0.00 C ATOM 760 C ASP A 55 7.971 1.061 -5.071 1.00 0.00 C ATOM 761 O ASP A 55 7.273 2.035 -4.869 1.00 0.00 O ATOM 762 CB ASP A 55 8.692 0.729 -2.697 1.00 0.00 C ATOM 763 CG ASP A 55 7.994 -0.594 -2.376 1.00 0.00 C ATOM 764 OD1 ASP A 55 7.152 -1.003 -3.159 1.00 0.00 O ATOM 765 OD2 ASP A 55 8.316 -1.178 -1.355 1.00 0.00 O ATOM 0 H ASP A 55 9.981 2.688 -4.077 1.00 0.00 H new ATOM 0 HA ASP A 55 9.530 -0.267 -4.407 1.00 0.00 H new ATOM 0 HB2 ASP A 55 9.548 0.871 -2.037 1.00 0.00 H new ATOM 0 HB3 ASP A 55 8.012 1.563 -2.521 1.00 0.00 H new ATOM 770 N ARG A 56 7.753 0.267 -6.082 1.00 0.00 N ATOM 771 CA ARG A 56 6.630 0.540 -7.023 1.00 0.00 C ATOM 772 C ARG A 56 5.487 -0.443 -6.768 1.00 0.00 C ATOM 773 O ARG A 56 5.662 -1.643 -6.838 1.00 0.00 O ATOM 774 CB ARG A 56 7.127 0.377 -8.459 1.00 0.00 C ATOM 775 CG ARG A 56 8.249 1.382 -8.730 1.00 0.00 C ATOM 776 CD ARG A 56 7.889 2.234 -9.949 1.00 0.00 C ATOM 777 NE ARG A 56 9.092 2.995 -10.395 1.00 0.00 N ATOM 778 CZ ARG A 56 9.593 2.785 -11.583 1.00 0.00 C ATOM 779 NH1 ARG A 56 9.167 3.479 -12.603 1.00 0.00 N ATOM 780 NH2 ARG A 56 10.524 1.885 -11.748 1.00 0.00 N ATOM 0 H ARG A 56 8.306 -0.562 -6.298 1.00 0.00 H new ATOM 0 HA ARG A 56 6.269 1.557 -6.869 1.00 0.00 H new ATOM 0 HB2 ARG A 56 7.489 -0.639 -8.616 1.00 0.00 H new ATOM 0 HB3 ARG A 56 6.306 0.535 -9.159 1.00 0.00 H new ATOM 0 HG2 ARG A 56 8.398 2.020 -7.859 1.00 0.00 H new ATOM 0 HG3 ARG A 56 9.188 0.856 -8.905 1.00 0.00 H new ATOM 0 HD2 ARG A 56 7.527 1.598 -10.757 1.00 0.00 H new ATOM 0 HD3 ARG A 56 7.082 2.922 -9.700 1.00 0.00 H new ATOM 0 HE ARG A 56 9.523 3.679 -9.773 1.00 0.00 H new ATOM 0 HH11 ARG A 56 8.443 4.185 -12.473 1.00 0.00 H new ATOM 0 HH12 ARG A 56 9.558 3.315 -13.531 1.00 0.00 H new ATOM 0 HH21 ARG A 56 10.860 1.346 -10.950 1.00 0.00 H new ATOM 0 HH22 ARG A 56 10.916 1.720 -12.675 1.00 0.00 H new ATOM 794 N CYS A 57 4.314 0.057 -6.486 1.00 0.00 N ATOM 795 CA CYS A 57 3.163 -0.854 -6.240 1.00 0.00 C ATOM 796 C CYS A 57 2.842 -1.606 -7.529 1.00 0.00 C ATOM 797 O CYS A 57 3.184 -1.169 -8.611 1.00 0.00 O ATOM 798 CB CYS A 57 1.939 -0.042 -5.814 1.00 0.00 C ATOM 799 SG CYS A 57 2.422 1.183 -4.576 1.00 0.00 S ATOM 0 H CYS A 57 4.105 1.053 -6.416 1.00 0.00 H new ATOM 0 HA CYS A 57 3.420 -1.558 -5.449 1.00 0.00 H new ATOM 0 HB2 CYS A 57 1.501 0.455 -6.680 1.00 0.00 H new ATOM 0 HB3 CYS A 57 1.175 -0.704 -5.406 1.00 0.00 H new ATOM 804 N THR A 58 2.191 -2.733 -7.418 1.00 0.00 N ATOM 805 CA THR A 58 1.843 -3.524 -8.633 1.00 0.00 C ATOM 806 C THR A 58 0.561 -2.971 -9.259 1.00 0.00 C ATOM 807 O THR A 58 0.053 -3.503 -10.226 1.00 0.00 O ATOM 808 CB THR A 58 1.626 -4.986 -8.237 1.00 0.00 C ATOM 809 OG1 THR A 58 0.298 -5.152 -7.759 1.00 0.00 O ATOM 810 CG2 THR A 58 2.618 -5.371 -7.140 1.00 0.00 C ATOM 0 H THR A 58 1.884 -3.141 -6.535 1.00 0.00 H new ATOM 0 HA THR A 58 2.655 -3.455 -9.356 1.00 0.00 H new ATOM 0 HB THR A 58 1.783 -5.626 -9.105 1.00 0.00 H new ATOM 0 HG1 THR A 58 0.156 -6.088 -7.506 1.00 0.00 H new ATOM 0 HG21 THR A 58 2.463 -6.412 -6.858 1.00 0.00 H new ATOM 0 HG22 THR A 58 3.636 -5.242 -7.508 1.00 0.00 H new ATOM 0 HG23 THR A 58 2.464 -4.733 -6.270 1.00 0.00 H new ATOM 818 N GLY A 59 0.030 -1.910 -8.715 1.00 0.00 N ATOM 819 CA GLY A 59 -1.221 -1.331 -9.281 1.00 0.00 C ATOM 820 C GLY A 59 -2.430 -1.973 -8.598 1.00 0.00 C ATOM 821 O GLY A 59 -3.228 -1.304 -7.972 1.00 0.00 O ATOM 0 H GLY A 59 0.408 -1.420 -7.904 1.00 0.00 H new ATOM 0 HA2 GLY A 59 -1.236 -0.251 -9.132 1.00 0.00 H new ATOM 0 HA3 GLY A 59 -1.262 -1.505 -10.356 1.00 0.00 H new ATOM 825 N GLN A 60 -2.570 -3.265 -8.711 1.00 0.00 N ATOM 826 CA GLN A 60 -3.729 -3.947 -8.066 1.00 0.00 C ATOM 827 C GLN A 60 -3.545 -3.935 -6.548 1.00 0.00 C ATOM 828 O GLN A 60 -4.478 -4.146 -5.799 1.00 0.00 O ATOM 829 CB GLN A 60 -3.808 -5.395 -8.556 1.00 0.00 C ATOM 830 CG GLN A 60 -3.940 -5.414 -10.080 1.00 0.00 C ATOM 831 CD GLN A 60 -5.417 -5.516 -10.462 1.00 0.00 C ATOM 832 OE1 GLN A 60 -6.144 -6.322 -9.915 1.00 0.00 O ATOM 833 NE2 GLN A 60 -5.897 -4.727 -11.385 1.00 0.00 N ATOM 0 H GLN A 60 -1.934 -3.878 -9.221 1.00 0.00 H new ATOM 0 HA GLN A 60 -4.649 -3.424 -8.327 1.00 0.00 H new ATOM 0 HB2 GLN A 60 -2.916 -5.942 -8.251 1.00 0.00 H new ATOM 0 HB3 GLN A 60 -4.661 -5.898 -8.101 1.00 0.00 H new ATOM 0 HG2 GLN A 60 -3.505 -4.509 -10.505 1.00 0.00 H new ATOM 0 HG3 GLN A 60 -3.387 -6.258 -10.493 1.00 0.00 H new ATOM 0 HE21 GLN A 60 -5.288 -4.050 -11.845 1.00 0.00 H new ATOM 0 HE22 GLN A 60 -6.881 -4.787 -11.646 1.00 0.00 H new ATOM 842 N SER A 61 -2.351 -3.686 -6.087 1.00 0.00 N ATOM 843 CA SER A 61 -2.111 -3.660 -4.617 1.00 0.00 C ATOM 844 C SER A 61 -2.441 -2.270 -4.071 1.00 0.00 C ATOM 845 O SER A 61 -1.923 -1.273 -4.533 1.00 0.00 O ATOM 846 CB SER A 61 -0.643 -3.982 -4.332 1.00 0.00 C ATOM 847 OG SER A 61 -0.410 -3.904 -2.932 1.00 0.00 O ATOM 0 H SER A 61 -1.531 -3.499 -6.664 1.00 0.00 H new ATOM 0 HA SER A 61 -2.746 -4.402 -4.134 1.00 0.00 H new ATOM 0 HB2 SER A 61 -0.399 -4.979 -4.698 1.00 0.00 H new ATOM 0 HB3 SER A 61 0.004 -3.282 -4.860 1.00 0.00 H new ATOM 0 HG SER A 61 -0.074 -3.012 -2.705 1.00 0.00 H new ATOM 853 N ALA A 62 -3.299 -2.195 -3.092 1.00 0.00 N ATOM 854 CA ALA A 62 -3.658 -0.868 -2.519 1.00 0.00 C ATOM 855 C ALA A 62 -2.549 -0.403 -1.575 1.00 0.00 C ATOM 856 O ALA A 62 -2.220 0.765 -1.514 1.00 0.00 O ATOM 857 CB ALA A 62 -4.970 -0.987 -1.743 1.00 0.00 C ATOM 0 H ALA A 62 -3.767 -2.994 -2.664 1.00 0.00 H new ATOM 0 HA ALA A 62 -3.776 -0.144 -3.325 1.00 0.00 H new ATOM 0 HB1 ALA A 62 -5.234 -0.016 -1.323 1.00 0.00 H new ATOM 0 HB2 ALA A 62 -5.761 -1.319 -2.415 1.00 0.00 H new ATOM 0 HB3 ALA A 62 -4.851 -1.711 -0.937 1.00 0.00 H new ATOM 863 N ASP A 63 -1.969 -1.309 -0.836 1.00 0.00 N ATOM 864 CA ASP A 63 -0.882 -0.918 0.104 1.00 0.00 C ATOM 865 C ASP A 63 0.476 -1.179 -0.552 1.00 0.00 C ATOM 866 O ASP A 63 0.554 -1.587 -1.694 1.00 0.00 O ATOM 867 CB ASP A 63 -0.993 -1.744 1.388 1.00 0.00 C ATOM 868 CG ASP A 63 -2.464 -2.056 1.673 1.00 0.00 C ATOM 869 OD1 ASP A 63 -3.074 -2.732 0.859 1.00 0.00 O ATOM 870 OD2 ASP A 63 -2.956 -1.615 2.698 1.00 0.00 O ATOM 0 H ASP A 63 -2.201 -2.302 -0.843 1.00 0.00 H new ATOM 0 HA ASP A 63 -0.974 0.141 0.345 1.00 0.00 H new ATOM 0 HB2 ASP A 63 -0.428 -2.670 1.286 1.00 0.00 H new ATOM 0 HB3 ASP A 63 -0.559 -1.195 2.224 1.00 0.00 H new ATOM 875 N CYS A 64 1.547 -0.948 0.158 1.00 0.00 N ATOM 876 CA CYS A 64 2.895 -1.185 -0.431 1.00 0.00 C ATOM 877 C CYS A 64 3.626 -2.256 0.374 1.00 0.00 C ATOM 878 O CYS A 64 4.040 -2.024 1.491 1.00 0.00 O ATOM 879 CB CYS A 64 3.695 0.114 -0.420 1.00 0.00 C ATOM 880 SG CYS A 64 5.352 -0.195 -1.074 1.00 0.00 S ATOM 0 H CYS A 64 1.546 -0.606 1.119 1.00 0.00 H new ATOM 0 HA CYS A 64 2.786 -1.527 -1.460 1.00 0.00 H new ATOM 0 HB2 CYS A 64 3.190 0.870 -1.021 1.00 0.00 H new ATOM 0 HB3 CYS A 64 3.760 0.505 0.595 1.00 0.00 H new ATOM 885 N PRO A 65 3.747 -3.408 -0.230 1.00 0.00 N ATOM 886 CA PRO A 65 4.407 -4.563 0.385 1.00 0.00 C ATOM 887 C PRO A 65 5.926 -4.479 0.207 1.00 0.00 C ATOM 888 O PRO A 65 6.459 -3.471 -0.215 1.00 0.00 O ATOM 889 CB PRO A 65 3.838 -5.742 -0.400 1.00 0.00 C ATOM 890 CG PRO A 65 3.335 -5.189 -1.753 1.00 0.00 C ATOM 891 CD PRO A 65 3.228 -3.668 -1.589 1.00 0.00 C ATOM 0 HA PRO A 65 4.235 -4.635 1.459 1.00 0.00 H new ATOM 0 HB2 PRO A 65 4.601 -6.505 -0.556 1.00 0.00 H new ATOM 0 HB3 PRO A 65 3.023 -6.213 0.150 1.00 0.00 H new ATOM 0 HG2 PRO A 65 4.025 -5.445 -2.557 1.00 0.00 H new ATOM 0 HG3 PRO A 65 2.368 -5.620 -2.013 1.00 0.00 H new ATOM 0 HD2 PRO A 65 3.813 -3.145 -2.345 1.00 0.00 H new ATOM 0 HD3 PRO A 65 2.197 -3.329 -1.693 1.00 0.00 H new ATOM 899 N ARG A 66 6.626 -5.536 0.519 1.00 0.00 N ATOM 900 CA ARG A 66 8.108 -5.528 0.365 1.00 0.00 C ATOM 901 C ARG A 66 8.532 -6.722 -0.496 1.00 0.00 C ATOM 902 O ARG A 66 8.231 -7.858 -0.188 1.00 0.00 O ATOM 903 CB ARG A 66 8.770 -5.634 1.741 1.00 0.00 C ATOM 904 CG ARG A 66 7.988 -4.790 2.751 1.00 0.00 C ATOM 905 CD ARG A 66 8.648 -4.899 4.127 1.00 0.00 C ATOM 906 NE ARG A 66 7.844 -5.805 4.994 1.00 0.00 N ATOM 907 CZ ARG A 66 8.251 -6.082 6.204 1.00 0.00 C ATOM 908 NH1 ARG A 66 9.449 -5.733 6.587 1.00 0.00 N ATOM 909 NH2 ARG A 66 7.460 -6.709 7.031 1.00 0.00 N ATOM 0 H ARG A 66 6.233 -6.407 0.875 1.00 0.00 H new ATOM 0 HA ARG A 66 8.418 -4.599 -0.114 1.00 0.00 H new ATOM 0 HB2 ARG A 66 8.797 -6.675 2.064 1.00 0.00 H new ATOM 0 HB3 ARG A 66 9.803 -5.291 1.687 1.00 0.00 H new ATOM 0 HG2 ARG A 66 7.963 -3.749 2.429 1.00 0.00 H new ATOM 0 HG3 ARG A 66 6.954 -5.132 2.804 1.00 0.00 H new ATOM 0 HD2 ARG A 66 9.663 -5.282 4.026 1.00 0.00 H new ATOM 0 HD3 ARG A 66 8.724 -3.913 4.585 1.00 0.00 H new ATOM 0 HE ARG A 66 6.976 -6.209 4.643 1.00 0.00 H new ATOM 0 HH11 ARG A 66 10.068 -5.243 5.941 1.00 0.00 H new ATOM 0 HH12 ARG A 66 9.766 -5.950 7.532 1.00 0.00 H new ATOM 0 HH21 ARG A 66 6.524 -6.983 6.733 1.00 0.00 H new ATOM 0 HH22 ARG A 66 7.778 -6.925 7.976 1.00 0.00 H new