USER MOD reduce.3.24.130724 H: found=0, std=0, add=351, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 348 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 NoAdj-H: A 30 HIS HD1 : A 30 HIS ND1 : A 54 ZNZN :(H bumps) USER MOD Single : A 1 SER N :NH3+ -103:sc= 0.0416 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 6 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 7 ASN : amide:sc= 0 X(o=0,f=-0.044) USER MOD Single : A 9 GLN : amide:sc= -1.82! K(o=-1.8!,f=-0.73) USER MOD Single : A 12 CYS SG : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 GLN : amide:sc= -0.0883 X(o=-0.088,f=-0.23) USER MOD Single : A 31 GLN : amide:sc= -0.669 K(o=-0.67,f=-6!) USER MOD Single : A 37 SER OG : rot 180:sc= -0.0366 USER MOD Single : A 40 MET CE :methyl -172:sc= 0 (180deg=-0.0558) USER MOD Single : A 43 ASN : amide:sc=-0.00475 K(o=-0.0047,f=-0.76) USER MOD Single : A 46 TYR OH : rot 140:sc= 0.5 USER MOD Single : A 50 ASN : amide:sc= -0.0431 X(o=-0.043,f=-0.45) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -14.062 5.904 2.203 1.00 0.00 N ATOM 2 CA SER A 1 -12.767 6.519 2.628 1.00 0.00 C ATOM 3 C SER A 1 -11.643 6.273 1.578 1.00 0.00 C ATOM 4 O SER A 1 -11.739 5.363 0.733 1.00 0.00 O ATOM 5 CB SER A 1 -12.358 5.987 4.026 1.00 0.00 C ATOM 6 OG SER A 1 -13.374 6.269 5.011 1.00 0.00 O ATOM 0 H1 SER A 1 -14.697 6.645 1.844 1.00 0.00 H new ATOM 0 H2 SER A 1 -13.885 5.206 1.453 1.00 0.00 H new ATOM 0 H3 SER A 1 -14.506 5.433 3.017 1.00 0.00 H new ATOM 0 HA SER A 1 -12.908 7.598 2.695 1.00 0.00 H new ATOM 0 HB2 SER A 1 -12.188 4.912 3.973 1.00 0.00 H new ATOM 0 HB3 SER A 1 -11.416 6.444 4.330 1.00 0.00 H new ATOM 0 HG SER A 1 -13.091 5.921 5.882 1.00 0.00 H new ATOM 11 N VAL A 2 -10.606 7.092 1.627 1.00 0.00 N ATOM 12 CA VAL A 2 -9.500 7.016 0.699 1.00 0.00 C ATOM 13 C VAL A 2 -8.233 6.727 1.482 1.00 0.00 C ATOM 14 O VAL A 2 -8.076 7.230 2.587 1.00 0.00 O ATOM 15 CB VAL A 2 -9.354 8.362 -0.101 1.00 0.00 C ATOM 16 CG1 VAL A 2 -8.208 8.315 -1.100 1.00 0.00 C ATOM 17 CG2 VAL A 2 -10.654 8.713 -0.812 1.00 0.00 C ATOM 0 H VAL A 2 -10.511 7.834 2.320 1.00 0.00 H new ATOM 0 HA VAL A 2 -9.681 6.219 -0.022 1.00 0.00 H new ATOM 0 HB VAL A 2 -9.125 9.140 0.628 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -8.147 9.266 -1.628 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -7.272 8.132 -0.572 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -8.383 7.513 -1.817 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -10.529 9.648 -1.359 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -10.914 7.917 -1.510 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -11.451 8.826 -0.077 1.00 0.00 H new ATOM 27 N CYS A 3 -7.360 5.882 0.947 1.00 0.00 N ATOM 28 CA CYS A 3 -6.122 5.551 1.649 1.00 0.00 C ATOM 29 C CYS A 3 -5.030 6.546 1.204 1.00 0.00 C ATOM 30 O CYS A 3 -5.322 7.503 0.491 1.00 0.00 O ATOM 31 CB CYS A 3 -5.666 4.111 1.296 1.00 0.00 C ATOM 32 SG CYS A 3 -4.536 4.017 -0.123 1.00 0.00 S ATOM 0 H CYS A 3 -7.480 5.420 0.046 1.00 0.00 H new ATOM 0 HA CYS A 3 -6.289 5.612 2.724 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -5.177 3.673 2.166 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -6.547 3.504 1.086 1.00 0.00 H new ATOM 37 N ALA A 4 -3.796 6.313 1.609 1.00 0.00 N ATOM 38 CA ALA A 4 -2.703 7.142 1.167 1.00 0.00 C ATOM 39 C ALA A 4 -2.089 6.527 -0.079 1.00 0.00 C ATOM 40 O ALA A 4 -1.698 5.384 -0.054 1.00 0.00 O ATOM 41 CB ALA A 4 -1.653 7.251 2.258 1.00 0.00 C ATOM 0 H ALA A 4 -3.531 5.558 2.241 1.00 0.00 H new ATOM 0 HA ALA A 4 -3.074 8.142 0.941 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -0.833 7.880 1.912 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -2.099 7.694 3.149 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -1.273 6.258 2.498 1.00 0.00 H new ATOM 47 N ALA A 5 -2.110 7.263 -1.184 1.00 0.00 N ATOM 48 CA ALA A 5 -1.428 6.879 -2.424 1.00 0.00 C ATOM 49 C ALA A 5 -1.591 7.982 -3.444 1.00 0.00 C ATOM 50 O ALA A 5 -2.603 8.697 -3.427 1.00 0.00 O ATOM 51 CB ALA A 5 -1.957 5.553 -3.008 1.00 0.00 C ATOM 0 H ALA A 5 -2.605 8.153 -1.250 1.00 0.00 H new ATOM 0 HA ALA A 5 -0.375 6.727 -2.185 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -1.416 5.318 -3.925 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -1.809 4.752 -2.284 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -3.020 5.651 -3.228 1.00 0.00 H new ATOM 57 N GLN A 6 -0.554 8.165 -4.293 1.00 0.00 N ATOM 58 CA GLN A 6 -0.574 9.100 -5.431 1.00 0.00 C ATOM 59 C GLN A 6 -1.864 8.916 -6.231 1.00 0.00 C ATOM 60 O GLN A 6 -2.467 9.873 -6.687 1.00 0.00 O ATOM 61 CB GLN A 6 0.613 8.752 -6.357 1.00 0.00 C ATOM 62 CG GLN A 6 0.863 9.740 -7.475 1.00 0.00 C ATOM 63 CD GLN A 6 1.487 11.028 -6.978 1.00 0.00 C ATOM 64 OE1 GLN A 6 2.698 11.153 -6.923 1.00 0.00 O ATOM 65 NE2 GLN A 6 0.675 12.001 -6.635 1.00 0.00 N ATOM 0 H GLN A 6 0.328 7.660 -4.202 1.00 0.00 H new ATOM 0 HA GLN A 6 -0.509 10.125 -5.065 1.00 0.00 H new ATOM 0 HB2 GLN A 6 1.516 8.675 -5.752 1.00 0.00 H new ATOM 0 HB3 GLN A 6 0.437 7.769 -6.794 1.00 0.00 H new ATOM 0 HG2 GLN A 6 1.518 9.285 -8.218 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -0.079 9.965 -7.975 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -0.335 11.867 -6.692 1.00 0.00 H new ATOM 0 HE22 GLN A 6 1.054 12.891 -6.312 1.00 0.00 H new ATOM 74 N ASN A 7 -2.242 7.686 -6.394 1.00 0.00 N ATOM 75 CA ASN A 7 -3.471 7.342 -7.068 1.00 0.00 C ATOM 76 C ASN A 7 -4.154 6.212 -6.357 1.00 0.00 C ATOM 77 O ASN A 7 -3.649 5.106 -6.335 1.00 0.00 O ATOM 78 CB ASN A 7 -3.203 6.947 -8.528 1.00 0.00 C ATOM 79 CG ASN A 7 -4.485 6.600 -9.274 1.00 0.00 C ATOM 80 OD1 ASN A 7 -4.930 5.444 -9.290 1.00 0.00 O ATOM 81 ND2 ASN A 7 -5.085 7.580 -9.895 1.00 0.00 N ATOM 0 H ASN A 7 -1.708 6.882 -6.064 1.00 0.00 H new ATOM 0 HA ASN A 7 -4.119 8.219 -7.057 1.00 0.00 H new ATOM 0 HB2 ASN A 7 -2.698 7.768 -9.038 1.00 0.00 H new ATOM 0 HB3 ASN A 7 -2.527 6.092 -8.553 1.00 0.00 H new ATOM 0 HD21 ASN A 7 -5.946 7.404 -10.413 1.00 0.00 H new ATOM 0 HD22 ASN A 7 -4.692 8.521 -9.862 1.00 0.00 H new ATOM 88 N CYS A 8 -5.277 6.475 -5.745 1.00 0.00 N ATOM 89 CA CYS A 8 -5.958 5.403 -5.119 1.00 0.00 C ATOM 90 C CYS A 8 -7.186 4.978 -5.885 1.00 0.00 C ATOM 91 O CYS A 8 -8.142 5.735 -6.043 1.00 0.00 O ATOM 92 CB CYS A 8 -6.261 5.627 -3.656 1.00 0.00 C ATOM 93 SG CYS A 8 -6.996 4.156 -2.887 1.00 0.00 S ATOM 0 H CYS A 8 -5.718 7.392 -5.673 1.00 0.00 H new ATOM 0 HA CYS A 8 -5.249 4.575 -5.144 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -5.343 5.891 -3.131 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -6.943 6.471 -3.551 1.00 0.00 H new ATOM 98 N GLN A 9 -7.123 3.747 -6.356 1.00 0.00 N ATOM 99 CA GLN A 9 -8.167 3.096 -7.135 1.00 0.00 C ATOM 100 C GLN A 9 -9.379 2.722 -6.246 1.00 0.00 C ATOM 101 O GLN A 9 -10.419 2.329 -6.744 1.00 0.00 O ATOM 102 CB GLN A 9 -7.560 1.818 -7.714 1.00 0.00 C ATOM 103 CG GLN A 9 -6.302 2.056 -8.553 1.00 0.00 C ATOM 104 CD GLN A 9 -5.660 0.773 -9.019 1.00 0.00 C ATOM 105 OE1 GLN A 9 -6.326 -0.232 -9.222 1.00 0.00 O ATOM 106 NE2 GLN A 9 -4.351 0.800 -9.181 1.00 0.00 N ATOM 0 H GLN A 9 -6.313 3.147 -6.202 1.00 0.00 H new ATOM 0 HA GLN A 9 -8.521 3.770 -7.915 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -7.317 1.140 -6.896 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -8.308 1.319 -8.331 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -6.559 2.665 -9.420 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -5.581 2.625 -7.966 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -3.832 1.660 -9.001 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -3.858 -0.039 -9.487 1.00 0.00 H new ATOM 115 N ARG A 10 -9.193 2.870 -4.926 1.00 0.00 N ATOM 116 CA ARG A 10 -10.185 2.460 -3.888 1.00 0.00 C ATOM 117 C ARG A 10 -10.636 0.977 -4.036 1.00 0.00 C ATOM 118 O ARG A 10 -11.835 0.696 -4.062 1.00 0.00 O ATOM 119 CB ARG A 10 -11.416 3.385 -3.869 1.00 0.00 C ATOM 120 CG ARG A 10 -11.111 4.846 -3.566 1.00 0.00 C ATOM 121 CD ARG A 10 -12.381 5.684 -3.505 1.00 0.00 C ATOM 122 NE ARG A 10 -13.282 5.262 -2.420 1.00 0.00 N ATOM 123 CZ ARG A 10 -14.552 5.693 -2.259 1.00 0.00 C ATOM 124 NH1 ARG A 10 -15.119 6.493 -3.167 1.00 0.00 N ATOM 125 NH2 ARG A 10 -15.251 5.307 -1.194 1.00 0.00 N ATOM 0 H ARG A 10 -8.346 3.280 -4.532 1.00 0.00 H new ATOM 0 HA ARG A 10 -9.665 2.555 -2.935 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -11.913 3.325 -4.837 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -12.121 3.014 -3.125 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -10.581 4.918 -2.616 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -10.447 5.246 -4.332 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -12.115 6.732 -3.365 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -12.906 5.613 -4.458 1.00 0.00 H new ATOM 0 HE ARG A 10 -12.920 4.594 -1.739 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -14.592 6.783 -3.991 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -16.079 6.813 -3.036 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -14.827 4.688 -0.503 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -16.210 5.630 -1.069 1.00 0.00 H new ATOM 139 N PRO A 11 -9.681 0.003 -4.121 1.00 0.00 N ATOM 140 CA PRO A 11 -10.026 -1.413 -4.247 1.00 0.00 C ATOM 141 C PRO A 11 -10.374 -1.997 -2.891 1.00 0.00 C ATOM 142 O PRO A 11 -9.608 -1.812 -1.906 1.00 0.00 O ATOM 143 CB PRO A 11 -8.716 -2.049 -4.746 1.00 0.00 C ATOM 144 CG PRO A 11 -7.796 -0.904 -5.020 1.00 0.00 C ATOM 145 CD PRO A 11 -8.240 0.177 -4.105 1.00 0.00 C ATOM 0 HA PRO A 11 -10.881 -1.582 -4.901 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -8.295 -2.720 -3.997 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -8.885 -2.641 -5.646 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -6.758 -1.178 -4.831 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -7.858 -0.589 -6.062 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -7.825 0.062 -3.104 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -7.943 1.163 -4.462 1.00 0.00 H new ATOM 153 N CYS A 12 -11.476 -2.701 -2.831 1.00 0.00 N ATOM 154 CA CYS A 12 -11.917 -3.315 -1.621 1.00 0.00 C ATOM 155 C CYS A 12 -12.137 -4.820 -1.840 1.00 0.00 C ATOM 156 O CYS A 12 -13.020 -5.231 -2.580 1.00 0.00 O ATOM 157 CB CYS A 12 -13.217 -2.653 -1.134 1.00 0.00 C ATOM 158 SG CYS A 12 -13.861 -3.306 0.422 1.00 0.00 S ATOM 0 H CYS A 12 -12.091 -2.861 -3.629 1.00 0.00 H new ATOM 0 HA CYS A 12 -11.149 -3.181 -0.859 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -13.043 -1.583 -1.019 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -13.979 -2.770 -1.904 1.00 0.00 H new ATOM 0 HG CYS A 12 -14.954 -2.677 0.738 1.00 0.00 H new ATOM 164 N LYS A 13 -11.289 -5.606 -1.232 1.00 0.00 N ATOM 165 CA LYS A 13 -11.383 -7.053 -1.235 1.00 0.00 C ATOM 166 C LYS A 13 -11.015 -7.558 0.144 1.00 0.00 C ATOM 167 O LYS A 13 -10.323 -6.877 0.880 1.00 0.00 O ATOM 168 CB LYS A 13 -10.443 -7.713 -2.271 1.00 0.00 C ATOM 169 CG LYS A 13 -10.782 -7.454 -3.729 1.00 0.00 C ATOM 170 CD LYS A 13 -9.898 -8.291 -4.642 1.00 0.00 C ATOM 171 CE LYS A 13 -10.287 -8.132 -6.105 1.00 0.00 C ATOM 172 NZ LYS A 13 -9.467 -8.995 -6.994 1.00 0.00 N ATOM 0 H LYS A 13 -10.490 -5.254 -0.705 1.00 0.00 H new ATOM 0 HA LYS A 13 -12.405 -7.318 -1.506 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -9.427 -7.364 -2.086 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -10.446 -8.790 -2.102 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -11.830 -7.691 -3.912 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -10.650 -6.396 -3.956 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -8.857 -7.998 -4.509 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -9.972 -9.341 -4.358 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -11.341 -8.381 -6.229 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -10.168 -7.090 -6.401 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -9.763 -8.857 -7.981 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -8.463 -8.741 -6.895 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -9.600 -9.992 -6.729 1.00 0.00 H new ATOM 186 N ASP A 14 -11.456 -8.743 0.487 1.00 0.00 N ATOM 187 CA ASP A 14 -11.138 -9.334 1.799 1.00 0.00 C ATOM 188 C ASP A 14 -9.832 -10.100 1.755 1.00 0.00 C ATOM 189 O ASP A 14 -9.416 -10.698 2.740 1.00 0.00 O ATOM 190 CB ASP A 14 -12.261 -10.254 2.290 1.00 0.00 C ATOM 191 CG ASP A 14 -13.585 -9.531 2.442 1.00 0.00 C ATOM 192 OD1 ASP A 14 -13.831 -8.913 3.510 1.00 0.00 O ATOM 193 OD2 ASP A 14 -14.392 -9.576 1.491 1.00 0.00 O ATOM 0 H ASP A 14 -12.037 -9.331 -0.111 1.00 0.00 H new ATOM 0 HA ASP A 14 -11.037 -8.507 2.502 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -12.381 -11.080 1.589 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -11.977 -10.688 3.248 1.00 0.00 H new ATOM 198 N LYS A 15 -9.182 -10.069 0.616 1.00 0.00 N ATOM 199 CA LYS A 15 -7.919 -10.761 0.455 1.00 0.00 C ATOM 200 C LYS A 15 -6.805 -9.773 0.149 1.00 0.00 C ATOM 201 O LYS A 15 -5.677 -10.177 -0.115 1.00 0.00 O ATOM 202 CB LYS A 15 -7.986 -11.849 -0.658 1.00 0.00 C ATOM 203 CG LYS A 15 -8.949 -13.004 -0.386 1.00 0.00 C ATOM 204 CD LYS A 15 -8.878 -14.040 -1.501 1.00 0.00 C ATOM 205 CE LYS A 15 -9.819 -15.218 -1.257 1.00 0.00 C ATOM 206 NZ LYS A 15 -9.691 -16.260 -2.316 1.00 0.00 N ATOM 0 H LYS A 15 -9.504 -9.573 -0.215 1.00 0.00 H new ATOM 0 HA LYS A 15 -7.706 -11.264 1.398 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -8.274 -11.370 -1.594 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -6.986 -12.258 -0.804 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -8.703 -13.472 0.567 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -9.967 -12.623 -0.301 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -9.130 -13.567 -2.450 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -7.855 -14.407 -1.589 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -9.603 -15.660 -0.284 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -10.848 -14.860 -1.223 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -10.346 -17.042 -2.114 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -9.922 -15.845 -3.241 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -8.716 -16.620 -2.332 1.00 0.00 H new ATOM 220 N VAL A 16 -7.113 -8.476 0.195 1.00 0.00 N ATOM 221 CA VAL A 16 -6.107 -7.474 -0.128 1.00 0.00 C ATOM 222 C VAL A 16 -5.446 -6.906 1.135 1.00 0.00 C ATOM 223 O VAL A 16 -6.052 -6.171 1.913 1.00 0.00 O ATOM 224 CB VAL A 16 -6.633 -6.319 -1.041 1.00 0.00 C ATOM 225 CG1 VAL A 16 -7.782 -5.584 -0.391 1.00 0.00 C ATOM 226 CG2 VAL A 16 -5.503 -5.347 -1.387 1.00 0.00 C ATOM 0 H VAL A 16 -8.029 -8.105 0.447 1.00 0.00 H new ATOM 0 HA VAL A 16 -5.354 -8.005 -0.710 1.00 0.00 H new ATOM 0 HB VAL A 16 -7.001 -6.767 -1.964 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -8.124 -4.787 -1.051 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -8.601 -6.279 -0.206 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -7.451 -5.154 0.554 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -5.890 -4.551 -2.023 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -5.100 -4.916 -0.470 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -4.713 -5.881 -1.915 1.00 0.00 H new ATOM 236 N ASP A 17 -4.250 -7.329 1.353 1.00 0.00 N ATOM 237 CA ASP A 17 -3.436 -6.827 2.436 1.00 0.00 C ATOM 238 C ASP A 17 -2.878 -5.426 2.094 1.00 0.00 C ATOM 239 O ASP A 17 -2.715 -5.074 0.897 1.00 0.00 O ATOM 240 CB ASP A 17 -2.335 -7.827 2.782 1.00 0.00 C ATOM 241 CG ASP A 17 -1.561 -7.444 4.027 1.00 0.00 C ATOM 242 OD1 ASP A 17 -2.188 -7.313 5.113 1.00 0.00 O ATOM 243 OD2 ASP A 17 -0.350 -7.266 3.943 1.00 0.00 O ATOM 0 H ASP A 17 -3.792 -8.042 0.785 1.00 0.00 H new ATOM 0 HA ASP A 17 -4.056 -6.712 3.325 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -2.778 -8.813 2.925 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -1.646 -7.906 1.941 1.00 0.00 H new ATOM 248 N TRP A 18 -2.607 -4.648 3.126 1.00 0.00 N ATOM 249 CA TRP A 18 -2.231 -3.237 3.023 1.00 0.00 C ATOM 250 C TRP A 18 -0.822 -3.037 3.514 1.00 0.00 C ATOM 251 O TRP A 18 -0.310 -3.843 4.282 1.00 0.00 O ATOM 252 CB TRP A 18 -3.174 -2.370 3.877 1.00 0.00 C ATOM 253 CG TRP A 18 -4.616 -2.379 3.451 1.00 0.00 C ATOM 254 CD1 TRP A 18 -5.402 -3.466 3.212 1.00 0.00 C ATOM 255 CD2 TRP A 18 -5.454 -1.239 3.273 1.00 0.00 C ATOM 256 NE1 TRP A 18 -6.658 -3.080 2.859 1.00 0.00 N ATOM 257 CE2 TRP A 18 -6.723 -1.710 2.895 1.00 0.00 C ATOM 258 CE3 TRP A 18 -5.244 0.129 3.379 1.00 0.00 C ATOM 259 CZ2 TRP A 18 -7.776 -0.863 2.642 1.00 0.00 C ATOM 260 CZ3 TRP A 18 -6.289 0.981 3.125 1.00 0.00 C ATOM 261 CH2 TRP A 18 -7.547 0.488 2.759 1.00 0.00 C ATOM 0 H TRP A 18 -2.641 -4.983 4.089 1.00 0.00 H new ATOM 0 HA TRP A 18 -2.304 -2.942 1.976 1.00 0.00 H new ATOM 0 HB2 TRP A 18 -3.116 -2.709 4.911 1.00 0.00 H new ATOM 0 HB3 TRP A 18 -2.813 -1.342 3.858 1.00 0.00 H new ATOM 0 HD1 TRP A 18 -5.074 -4.492 3.292 1.00 0.00 H new ATOM 0 HE1 TRP A 18 -7.424 -3.705 2.609 1.00 0.00 H new ATOM 0 HE3 TRP A 18 -4.275 0.516 3.657 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 -8.747 -1.244 2.362 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 -6.139 2.047 3.209 1.00 0.00 H new ATOM 0 HH2 TRP A 18 -8.352 1.181 2.565 1.00 0.00 H new ATOM 272 N VAL A 19 -0.197 -1.947 3.116 1.00 0.00 N ATOM 273 CA VAL A 19 1.165 -1.693 3.492 1.00 0.00 C ATOM 274 C VAL A 19 1.291 -0.302 4.118 1.00 0.00 C ATOM 275 O VAL A 19 0.645 0.644 3.679 1.00 0.00 O ATOM 276 CB VAL A 19 2.147 -1.819 2.281 1.00 0.00 C ATOM 277 CG1 VAL A 19 2.197 -3.247 1.767 1.00 0.00 C ATOM 278 CG2 VAL A 19 1.748 -0.875 1.149 1.00 0.00 C ATOM 0 H VAL A 19 -0.618 -1.226 2.531 1.00 0.00 H new ATOM 0 HA VAL A 19 1.443 -2.452 4.223 1.00 0.00 H new ATOM 0 HB VAL A 19 3.139 -1.539 2.635 1.00 0.00 H new ATOM 0 HG11 VAL A 19 2.887 -3.307 0.925 1.00 0.00 H new ATOM 0 HG12 VAL A 19 2.538 -3.909 2.563 1.00 0.00 H new ATOM 0 HG13 VAL A 19 1.202 -3.552 1.443 1.00 0.00 H new ATOM 0 HG21 VAL A 19 2.448 -0.984 0.321 1.00 0.00 H new ATOM 0 HG22 VAL A 19 0.742 -1.120 0.809 1.00 0.00 H new ATOM 0 HG23 VAL A 19 1.769 0.154 1.509 1.00 0.00 H new ATOM 288 N GLN A 20 2.067 -0.217 5.158 1.00 0.00 N ATOM 289 CA GLN A 20 2.345 1.044 5.833 1.00 0.00 C ATOM 290 C GLN A 20 3.765 1.465 5.495 1.00 0.00 C ATOM 291 O GLN A 20 4.641 0.612 5.388 1.00 0.00 O ATOM 292 CB GLN A 20 2.206 0.874 7.358 1.00 0.00 C ATOM 293 CG GLN A 20 2.414 2.160 8.155 1.00 0.00 C ATOM 294 CD GLN A 20 2.313 1.957 9.653 1.00 0.00 C ATOM 295 OE1 GLN A 20 1.591 1.086 10.137 1.00 0.00 O ATOM 296 NE2 GLN A 20 3.019 2.762 10.398 1.00 0.00 N ATOM 0 H GLN A 20 2.536 -1.021 5.576 1.00 0.00 H new ATOM 0 HA GLN A 20 1.635 1.803 5.503 1.00 0.00 H new ATOM 0 HB2 GLN A 20 1.214 0.480 7.579 1.00 0.00 H new ATOM 0 HB3 GLN A 20 2.927 0.130 7.696 1.00 0.00 H new ATOM 0 HG2 GLN A 20 3.394 2.573 7.916 1.00 0.00 H new ATOM 0 HG3 GLN A 20 1.673 2.896 7.844 1.00 0.00 H new ATOM 0 HE21 GLN A 20 3.608 3.473 9.965 1.00 0.00 H new ATOM 0 HE22 GLN A 20 2.983 2.680 11.414 1.00 0.00 H new ATOM 305 N CYS A 21 3.993 2.747 5.248 1.00 0.00 N ATOM 306 CA CYS A 21 5.358 3.187 5.032 1.00 0.00 C ATOM 307 C CYS A 21 5.972 3.585 6.370 1.00 0.00 C ATOM 308 O CYS A 21 5.698 4.668 6.909 1.00 0.00 O ATOM 309 CB CYS A 21 5.473 4.309 3.966 1.00 0.00 C ATOM 310 SG CYS A 21 4.686 5.876 4.341 1.00 0.00 S ATOM 0 H CYS A 21 3.280 3.474 5.194 1.00 0.00 H new ATOM 0 HA CYS A 21 5.926 2.355 4.617 1.00 0.00 H new ATOM 0 HB2 CYS A 21 6.531 4.497 3.785 1.00 0.00 H new ATOM 0 HB3 CYS A 21 5.052 3.934 3.033 1.00 0.00 H new ATOM 315 N ASP A 22 6.811 2.717 6.893 1.00 0.00 N ATOM 316 CA ASP A 22 7.432 2.873 8.227 1.00 0.00 C ATOM 317 C ASP A 22 8.663 3.776 8.160 1.00 0.00 C ATOM 318 O ASP A 22 9.559 3.719 9.010 1.00 0.00 O ATOM 319 CB ASP A 22 7.837 1.499 8.795 1.00 0.00 C ATOM 320 CG ASP A 22 6.665 0.626 9.234 1.00 0.00 C ATOM 321 OD1 ASP A 22 5.976 0.069 8.379 1.00 0.00 O ATOM 322 OD2 ASP A 22 6.448 0.492 10.471 1.00 0.00 O ATOM 0 H ASP A 22 7.097 1.865 6.411 1.00 0.00 H new ATOM 0 HA ASP A 22 6.694 3.335 8.883 1.00 0.00 H new ATOM 0 HB2 ASP A 22 8.411 0.962 8.039 1.00 0.00 H new ATOM 0 HB3 ASP A 22 8.498 1.653 9.648 1.00 0.00 H new ATOM 327 N GLY A 23 8.662 4.659 7.192 1.00 0.00 N ATOM 328 CA GLY A 23 9.785 5.515 6.970 1.00 0.00 C ATOM 329 C GLY A 23 9.504 6.969 7.293 1.00 0.00 C ATOM 330 O GLY A 23 10.335 7.815 7.015 1.00 0.00 O ATOM 0 H GLY A 23 7.886 4.799 6.545 1.00 0.00 H new ATOM 0 HA2 GLY A 23 10.622 5.170 7.578 1.00 0.00 H new ATOM 0 HA3 GLY A 23 10.094 5.435 5.928 1.00 0.00 H new ATOM 334 N GLY A 24 8.334 7.284 7.876 1.00 0.00 N ATOM 335 CA GLY A 24 8.081 8.684 8.197 1.00 0.00 C ATOM 336 C GLY A 24 6.610 9.119 8.130 1.00 0.00 C ATOM 337 O GLY A 24 6.157 9.885 8.979 1.00 0.00 O ATOM 0 H GLY A 24 7.593 6.627 8.120 1.00 0.00 H new ATOM 0 HA2 GLY A 24 8.456 8.882 9.201 1.00 0.00 H new ATOM 0 HA3 GLY A 24 8.658 9.306 7.513 1.00 0.00 H new ATOM 341 N CYS A 25 5.857 8.640 7.141 1.00 0.00 N ATOM 342 CA CYS A 25 4.459 9.097 7.008 1.00 0.00 C ATOM 343 C CYS A 25 3.585 8.233 7.896 1.00 0.00 C ATOM 344 O CYS A 25 2.620 8.707 8.487 1.00 0.00 O ATOM 345 CB CYS A 25 3.954 8.961 5.563 1.00 0.00 C ATOM 346 SG CYS A 25 5.105 9.503 4.301 1.00 0.00 S ATOM 0 H CYS A 25 6.166 7.964 6.443 1.00 0.00 H new ATOM 0 HA CYS A 25 4.414 10.148 7.295 1.00 0.00 H new ATOM 0 HB2 CYS A 25 3.703 7.916 5.379 1.00 0.00 H new ATOM 0 HB3 CYS A 25 3.032 9.533 5.462 1.00 0.00 H new ATOM 351 N ASP A 26 3.981 6.942 7.987 1.00 0.00 N ATOM 352 CA ASP A 26 3.256 5.918 8.748 1.00 0.00 C ATOM 353 C ASP A 26 1.792 5.769 8.272 1.00 0.00 C ATOM 354 O ASP A 26 0.939 5.283 8.999 1.00 0.00 O ATOM 355 CB ASP A 26 3.354 6.165 10.295 1.00 0.00 C ATOM 356 CG ASP A 26 4.740 5.928 10.877 1.00 0.00 C ATOM 357 OD1 ASP A 26 5.647 6.764 10.643 1.00 0.00 O ATOM 358 OD2 ASP A 26 4.916 4.903 11.610 1.00 0.00 O ATOM 0 H ASP A 26 4.820 6.587 7.528 1.00 0.00 H new ATOM 0 HA ASP A 26 3.746 4.965 8.548 1.00 0.00 H new ATOM 0 HB2 ASP A 26 3.053 7.191 10.508 1.00 0.00 H new ATOM 0 HB3 ASP A 26 2.643 5.513 10.802 1.00 0.00 H new ATOM 363 N GLU A 27 1.541 6.138 7.005 1.00 0.00 N ATOM 364 CA GLU A 27 0.208 6.047 6.402 1.00 0.00 C ATOM 365 C GLU A 27 0.002 4.646 5.789 1.00 0.00 C ATOM 366 O GLU A 27 0.959 3.877 5.655 1.00 0.00 O ATOM 367 CB GLU A 27 -0.008 7.147 5.323 1.00 0.00 C ATOM 368 CG GLU A 27 0.096 8.588 5.837 1.00 0.00 C ATOM 369 CD GLU A 27 -0.216 9.630 4.770 1.00 0.00 C ATOM 370 OE1 GLU A 27 0.533 9.728 3.785 1.00 0.00 O ATOM 371 OE2 GLU A 27 -1.206 10.384 4.928 1.00 0.00 O ATOM 0 H GLU A 27 2.255 6.505 6.376 1.00 0.00 H new ATOM 0 HA GLU A 27 -0.529 6.208 7.188 1.00 0.00 H new ATOM 0 HB2 GLU A 27 0.726 7.006 4.530 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -0.992 7.007 4.875 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -0.589 8.719 6.674 1.00 0.00 H new ATOM 0 HG3 GLU A 27 1.102 8.759 6.219 1.00 0.00 H new ATOM 378 N TRP A 28 -1.233 4.336 5.421 1.00 0.00 N ATOM 379 CA TRP A 28 -1.595 3.022 4.891 1.00 0.00 C ATOM 380 C TRP A 28 -1.954 3.096 3.407 1.00 0.00 C ATOM 381 O TRP A 28 -2.821 3.888 2.999 1.00 0.00 O ATOM 382 CB TRP A 28 -2.739 2.405 5.712 1.00 0.00 C ATOM 383 CG TRP A 28 -2.339 2.075 7.126 1.00 0.00 C ATOM 384 CD1 TRP A 28 -2.229 2.948 8.177 1.00 0.00 C ATOM 385 CD2 TRP A 28 -1.993 0.779 7.640 1.00 0.00 C ATOM 386 NE1 TRP A 28 -1.822 2.282 9.295 1.00 0.00 N ATOM 387 CE2 TRP A 28 -1.684 0.941 8.995 1.00 0.00 C ATOM 388 CE3 TRP A 28 -1.927 -0.495 7.087 1.00 0.00 C ATOM 389 CZ2 TRP A 28 -1.298 -0.120 9.800 1.00 0.00 C ATOM 390 CZ3 TRP A 28 -1.548 -1.556 7.886 1.00 0.00 C ATOM 391 CH2 TRP A 28 -1.244 -1.362 9.232 1.00 0.00 C ATOM 0 H TRP A 28 -2.016 4.987 5.480 1.00 0.00 H new ATOM 0 HA TRP A 28 -0.724 2.372 4.980 1.00 0.00 H new ATOM 0 HB2 TRP A 28 -3.580 3.098 5.731 1.00 0.00 H new ATOM 0 HB3 TRP A 28 -3.085 1.498 5.217 1.00 0.00 H new ATOM 0 HD1 TRP A 28 -2.434 4.007 8.127 1.00 0.00 H new ATOM 0 HE1 TRP A 28 -1.648 2.706 10.206 1.00 0.00 H new ATOM 0 HE3 TRP A 28 -2.169 -0.653 6.046 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 -1.049 0.030 10.840 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 -1.487 -2.548 7.463 1.00 0.00 H new ATOM 0 HH2 TRP A 28 -0.960 -2.210 9.838 1.00 0.00 H new ATOM 402 N PHE A 29 -1.290 2.264 2.623 1.00 0.00 N ATOM 403 CA PHE A 29 -1.407 2.261 1.176 1.00 0.00 C ATOM 404 C PHE A 29 -1.947 0.890 0.699 1.00 0.00 C ATOM 405 O PHE A 29 -1.860 -0.108 1.416 1.00 0.00 O ATOM 406 CB PHE A 29 0.009 2.470 0.557 1.00 0.00 C ATOM 407 CG PHE A 29 0.791 3.669 1.078 1.00 0.00 C ATOM 408 CD1 PHE A 29 1.310 3.663 2.359 1.00 0.00 C ATOM 409 CD2 PHE A 29 1.035 4.774 0.277 1.00 0.00 C ATOM 410 CE1 PHE A 29 2.029 4.721 2.829 1.00 0.00 C ATOM 411 CE2 PHE A 29 1.758 5.848 0.757 1.00 0.00 C ATOM 412 CZ PHE A 29 2.250 5.812 2.036 1.00 0.00 C ATOM 0 H PHE A 29 -0.644 1.560 2.981 1.00 0.00 H new ATOM 0 HA PHE A 29 -2.086 3.056 0.866 1.00 0.00 H new ATOM 0 HB2 PHE A 29 0.599 1.571 0.735 1.00 0.00 H new ATOM 0 HB3 PHE A 29 -0.099 2.572 -0.523 1.00 0.00 H new ATOM 0 HD1 PHE A 29 1.143 2.807 2.997 1.00 0.00 H new ATOM 0 HD2 PHE A 29 0.655 4.795 -0.734 1.00 0.00 H new ATOM 0 HE1 PHE A 29 2.426 4.697 3.833 1.00 0.00 H new ATOM 0 HE2 PHE A 29 1.934 6.709 0.130 1.00 0.00 H new ATOM 0 HZ PHE A 29 2.815 6.649 2.419 1.00 0.00 H new ATOM 422 N HIS A 30 -2.507 0.852 -0.509 1.00 0.00 N ATOM 423 CA HIS A 30 -2.952 -0.408 -1.137 1.00 0.00 C ATOM 424 C HIS A 30 -1.862 -0.886 -2.059 1.00 0.00 C ATOM 425 O HIS A 30 -1.308 -0.082 -2.800 1.00 0.00 O ATOM 426 CB HIS A 30 -4.204 -0.217 -2.006 1.00 0.00 C ATOM 427 CG HIS A 30 -5.509 -0.067 -1.325 1.00 0.00 C ATOM 428 ND1 HIS A 30 -6.146 1.142 -1.249 1.00 0.00 N ATOM 429 CD2 HIS A 30 -6.358 -0.989 -0.804 1.00 0.00 C ATOM 430 CE1 HIS A 30 -7.346 0.963 -0.704 1.00 0.00 C ATOM 431 NE2 HIS A 30 -7.495 -0.324 -0.426 1.00 0.00 N ATOM 0 H HIS A 30 -2.667 1.681 -1.082 1.00 0.00 H new ATOM 0 HA HIS A 30 -3.176 -1.111 -0.335 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -4.048 0.666 -2.626 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -4.276 -1.071 -2.680 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -6.172 -2.048 -0.706 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -8.076 1.737 -0.519 1.00 0.00 H new ATOM 0 HE2 HIS A 30 -8.319 -0.749 -0.001 1.00 0.00 H new ATOM 439 N GLN A 31 -1.581 -2.177 -2.037 1.00 0.00 N ATOM 440 CA GLN A 31 -0.550 -2.744 -2.915 1.00 0.00 C ATOM 441 C GLN A 31 -0.764 -2.377 -4.399 1.00 0.00 C ATOM 442 O GLN A 31 0.136 -1.954 -5.049 1.00 0.00 O ATOM 443 CB GLN A 31 -0.383 -4.258 -2.736 1.00 0.00 C ATOM 444 CG GLN A 31 0.204 -4.654 -1.395 1.00 0.00 C ATOM 445 CD GLN A 31 0.408 -6.150 -1.256 1.00 0.00 C ATOM 446 OE1 GLN A 31 1.440 -6.677 -1.621 1.00 0.00 O ATOM 447 NE2 GLN A 31 -0.554 -6.836 -0.710 1.00 0.00 N ATOM 0 H GLN A 31 -2.043 -2.854 -1.430 1.00 0.00 H new ATOM 0 HA GLN A 31 0.385 -2.280 -2.600 1.00 0.00 H new ATOM 0 HB2 GLN A 31 -1.355 -4.738 -2.853 1.00 0.00 H new ATOM 0 HB3 GLN A 31 0.259 -4.640 -3.530 1.00 0.00 H new ATOM 0 HG2 GLN A 31 1.160 -4.148 -1.260 1.00 0.00 H new ATOM 0 HG3 GLN A 31 -0.455 -4.307 -0.599 1.00 0.00 H new ATOM 0 HE21 GLN A 31 -1.410 -6.367 -0.413 1.00 0.00 H new ATOM 0 HE22 GLN A 31 -0.452 -7.842 -0.579 1.00 0.00 H new ATOM 456 N VAL A 32 -1.968 -2.505 -4.901 1.00 0.00 N ATOM 457 CA VAL A 32 -2.209 -2.187 -6.320 1.00 0.00 C ATOM 458 C VAL A 32 -2.179 -0.663 -6.594 1.00 0.00 C ATOM 459 O VAL A 32 -1.623 -0.215 -7.591 1.00 0.00 O ATOM 460 CB VAL A 32 -3.552 -2.794 -6.826 1.00 0.00 C ATOM 461 CG1 VAL A 32 -4.689 -2.236 -6.032 1.00 0.00 C ATOM 462 CG2 VAL A 32 -3.763 -2.484 -8.290 1.00 0.00 C ATOM 0 H VAL A 32 -2.787 -2.817 -4.380 1.00 0.00 H new ATOM 0 HA VAL A 32 -1.390 -2.644 -6.876 1.00 0.00 H new ATOM 0 HB VAL A 32 -3.509 -3.876 -6.700 1.00 0.00 H new ATOM 0 HG11 VAL A 32 -5.626 -2.663 -6.389 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -4.554 -2.485 -4.979 1.00 0.00 H new ATOM 0 HG13 VAL A 32 -4.717 -1.153 -6.148 1.00 0.00 H new ATOM 0 HG21 VAL A 32 -4.707 -2.918 -8.621 1.00 0.00 H new ATOM 0 HG22 VAL A 32 -3.790 -1.404 -8.433 1.00 0.00 H new ATOM 0 HG23 VAL A 32 -2.945 -2.907 -8.873 1.00 0.00 H new ATOM 472 N CYS A 33 -2.757 0.109 -5.683 1.00 0.00 N ATOM 473 CA CYS A 33 -2.896 1.541 -5.889 1.00 0.00 C ATOM 474 C CYS A 33 -1.541 2.268 -5.798 1.00 0.00 C ATOM 475 O CYS A 33 -1.350 3.308 -6.403 1.00 0.00 O ATOM 476 CB CYS A 33 -3.987 2.175 -4.955 1.00 0.00 C ATOM 477 SG CYS A 33 -3.525 2.466 -3.251 1.00 0.00 S ATOM 0 H CYS A 33 -3.135 -0.232 -4.799 1.00 0.00 H new ATOM 0 HA CYS A 33 -3.255 1.681 -6.909 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -4.295 3.126 -5.390 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -4.861 1.523 -4.963 1.00 0.00 H new ATOM 482 N VAL A 34 -0.602 1.711 -5.039 1.00 0.00 N ATOM 483 CA VAL A 34 0.692 2.302 -4.933 1.00 0.00 C ATOM 484 C VAL A 34 1.758 1.440 -5.688 1.00 0.00 C ATOM 485 O VAL A 34 2.968 1.725 -5.648 1.00 0.00 O ATOM 486 CB VAL A 34 1.087 2.464 -3.442 1.00 0.00 C ATOM 487 CG1 VAL A 34 1.706 1.237 -2.842 1.00 0.00 C ATOM 488 CG2 VAL A 34 1.873 3.701 -3.244 1.00 0.00 C ATOM 0 H VAL A 34 -0.729 0.856 -4.498 1.00 0.00 H new ATOM 0 HA VAL A 34 0.659 3.288 -5.397 1.00 0.00 H new ATOM 0 HB VAL A 34 0.166 2.579 -2.871 1.00 0.00 H new ATOM 0 HG11 VAL A 34 1.955 1.428 -1.798 1.00 0.00 H new ATOM 0 HG12 VAL A 34 1.001 0.408 -2.901 1.00 0.00 H new ATOM 0 HG13 VAL A 34 2.613 0.982 -3.390 1.00 0.00 H new ATOM 0 HG21 VAL A 34 2.141 3.797 -2.192 1.00 0.00 H new ATOM 0 HG22 VAL A 34 2.780 3.656 -3.847 1.00 0.00 H new ATOM 0 HG23 VAL A 34 1.278 4.563 -3.547 1.00 0.00 H new ATOM 498 N GLY A 35 1.274 0.437 -6.415 1.00 0.00 N ATOM 499 CA GLY A 35 2.151 -0.491 -7.152 1.00 0.00 C ATOM 500 C GLY A 35 3.188 -1.289 -6.304 1.00 0.00 C ATOM 501 O GLY A 35 4.404 -1.133 -6.495 1.00 0.00 O ATOM 0 H GLY A 35 0.278 0.239 -6.515 1.00 0.00 H new ATOM 0 HA2 GLY A 35 1.522 -1.206 -7.683 1.00 0.00 H new ATOM 0 HA3 GLY A 35 2.693 0.079 -7.907 1.00 0.00 H new ATOM 505 N VAL A 36 2.706 -2.148 -5.426 1.00 0.00 N ATOM 506 CA VAL A 36 3.502 -3.068 -4.596 1.00 0.00 C ATOM 507 C VAL A 36 3.108 -4.492 -4.994 1.00 0.00 C ATOM 508 O VAL A 36 1.949 -4.724 -5.347 1.00 0.00 O ATOM 509 CB VAL A 36 3.119 -2.892 -3.091 1.00 0.00 C ATOM 510 CG1 VAL A 36 3.764 -3.929 -2.185 1.00 0.00 C ATOM 511 CG2 VAL A 36 3.478 -1.529 -2.628 1.00 0.00 C ATOM 0 H VAL A 36 1.704 -2.237 -5.255 1.00 0.00 H new ATOM 0 HA VAL A 36 4.565 -2.871 -4.738 1.00 0.00 H new ATOM 0 HB VAL A 36 2.041 -3.039 -3.026 1.00 0.00 H new ATOM 0 HG11 VAL A 36 3.458 -3.752 -1.154 1.00 0.00 H new ATOM 0 HG12 VAL A 36 3.448 -4.926 -2.491 1.00 0.00 H new ATOM 0 HG13 VAL A 36 4.849 -3.853 -2.260 1.00 0.00 H new ATOM 0 HG21 VAL A 36 3.207 -1.418 -1.578 1.00 0.00 H new ATOM 0 HG22 VAL A 36 4.551 -1.376 -2.743 1.00 0.00 H new ATOM 0 HG23 VAL A 36 2.941 -0.790 -3.222 1.00 0.00 H new ATOM 521 N SER A 37 4.020 -5.425 -4.950 1.00 0.00 N ATOM 522 CA SER A 37 3.689 -6.787 -5.261 1.00 0.00 C ATOM 523 C SER A 37 3.459 -7.565 -3.951 1.00 0.00 C ATOM 524 O SER A 37 3.987 -7.179 -2.916 1.00 0.00 O ATOM 525 CB SER A 37 4.829 -7.397 -6.083 1.00 0.00 C ATOM 526 OG SER A 37 6.076 -7.229 -5.421 1.00 0.00 O ATOM 0 H SER A 37 4.997 -5.266 -4.702 1.00 0.00 H new ATOM 0 HA SER A 37 2.773 -6.838 -5.850 1.00 0.00 H new ATOM 0 HB2 SER A 37 4.639 -8.458 -6.246 1.00 0.00 H new ATOM 0 HB3 SER A 37 4.867 -6.926 -7.065 1.00 0.00 H new ATOM 0 HG SER A 37 6.790 -7.627 -5.962 1.00 0.00 H new ATOM 532 N PRO A 38 2.673 -8.674 -3.974 1.00 0.00 N ATOM 533 CA PRO A 38 2.375 -9.479 -2.761 1.00 0.00 C ATOM 534 C PRO A 38 3.639 -9.970 -2.036 1.00 0.00 C ATOM 535 O PRO A 38 3.650 -10.084 -0.817 1.00 0.00 O ATOM 536 CB PRO A 38 1.585 -10.667 -3.306 1.00 0.00 C ATOM 537 CG PRO A 38 1.842 -10.660 -4.774 1.00 0.00 C ATOM 538 CD PRO A 38 2.001 -9.224 -5.154 1.00 0.00 C ATOM 0 HA PRO A 38 1.839 -8.890 -2.017 1.00 0.00 H new ATOM 0 HB2 PRO A 38 1.914 -11.602 -2.852 1.00 0.00 H new ATOM 0 HB3 PRO A 38 0.521 -10.566 -3.091 1.00 0.00 H new ATOM 0 HG2 PRO A 38 2.739 -11.230 -5.016 1.00 0.00 H new ATOM 0 HG3 PRO A 38 1.016 -11.119 -5.318 1.00 0.00 H new ATOM 0 HD2 PRO A 38 2.598 -9.104 -6.058 1.00 0.00 H new ATOM 0 HD3 PRO A 38 1.041 -8.742 -5.340 1.00 0.00 H new ATOM 546 N GLU A 39 4.710 -10.230 -2.789 1.00 0.00 N ATOM 547 CA GLU A 39 5.944 -10.670 -2.215 1.00 0.00 C ATOM 548 C GLU A 39 6.628 -9.534 -1.469 1.00 0.00 C ATOM 549 O GLU A 39 7.343 -9.756 -0.512 1.00 0.00 O ATOM 550 CB GLU A 39 6.878 -11.162 -3.300 1.00 0.00 C ATOM 551 CG GLU A 39 6.485 -12.440 -3.985 1.00 0.00 C ATOM 552 CD GLU A 39 7.528 -12.843 -5.012 1.00 0.00 C ATOM 553 OE1 GLU A 39 8.628 -13.280 -4.616 1.00 0.00 O ATOM 554 OE2 GLU A 39 7.253 -12.713 -6.217 1.00 0.00 O ATOM 0 H GLU A 39 4.728 -10.137 -3.805 1.00 0.00 H new ATOM 0 HA GLU A 39 5.718 -11.478 -1.519 1.00 0.00 H new ATOM 0 HB2 GLU A 39 6.966 -10.382 -4.056 1.00 0.00 H new ATOM 0 HB3 GLU A 39 7.868 -11.297 -2.864 1.00 0.00 H new ATOM 0 HG2 GLU A 39 6.370 -13.233 -3.246 1.00 0.00 H new ATOM 0 HG3 GLU A 39 5.518 -12.315 -4.472 1.00 0.00 H new ATOM 561 N MET A 40 6.379 -8.326 -1.913 1.00 0.00 N ATOM 562 CA MET A 40 7.014 -7.142 -1.366 1.00 0.00 C ATOM 563 C MET A 40 6.484 -6.892 0.029 1.00 0.00 C ATOM 564 O MET A 40 7.242 -6.668 0.942 1.00 0.00 O ATOM 565 CB MET A 40 6.702 -5.964 -2.283 1.00 0.00 C ATOM 566 CG MET A 40 7.357 -4.627 -1.978 1.00 0.00 C ATOM 567 SD MET A 40 6.886 -3.440 -3.270 1.00 0.00 S ATOM 568 CE MET A 40 7.648 -1.942 -2.717 1.00 0.00 C ATOM 0 H MET A 40 5.725 -8.131 -2.671 1.00 0.00 H new ATOM 0 HA MET A 40 8.094 -7.274 -1.305 1.00 0.00 H new ATOM 0 HB2 MET A 40 6.981 -6.248 -3.298 1.00 0.00 H new ATOM 0 HB3 MET A 40 5.622 -5.815 -2.279 1.00 0.00 H new ATOM 0 HG2 MET A 40 7.041 -4.266 -0.999 1.00 0.00 H new ATOM 0 HG3 MET A 40 8.441 -4.737 -1.942 1.00 0.00 H new ATOM 0 HE1 MET A 40 7.318 -1.113 -3.343 1.00 0.00 H new ATOM 0 HE2 MET A 40 7.365 -1.750 -1.682 1.00 0.00 H new ATOM 0 HE3 MET A 40 8.732 -2.038 -2.785 1.00 0.00 H new ATOM 578 N ALA A 41 5.176 -6.958 0.176 1.00 0.00 N ATOM 579 CA ALA A 41 4.500 -6.729 1.448 1.00 0.00 C ATOM 580 C ALA A 41 4.957 -7.698 2.551 1.00 0.00 C ATOM 581 O ALA A 41 5.218 -7.289 3.680 1.00 0.00 O ATOM 582 CB ALA A 41 3.004 -6.830 1.247 1.00 0.00 C ATOM 0 H ALA A 41 4.540 -7.175 -0.591 1.00 0.00 H new ATOM 0 HA ALA A 41 4.768 -5.728 1.785 1.00 0.00 H new ATOM 0 HB1 ALA A 41 2.497 -6.659 2.197 1.00 0.00 H new ATOM 0 HB2 ALA A 41 2.683 -6.080 0.524 1.00 0.00 H new ATOM 0 HB3 ALA A 41 2.753 -7.823 0.875 1.00 0.00 H new ATOM 588 N GLU A 42 5.050 -8.964 2.212 1.00 0.00 N ATOM 589 CA GLU A 42 5.414 -9.979 3.207 1.00 0.00 C ATOM 590 C GLU A 42 6.923 -10.162 3.382 1.00 0.00 C ATOM 591 O GLU A 42 7.365 -10.769 4.355 1.00 0.00 O ATOM 592 CB GLU A 42 4.744 -11.327 2.914 1.00 0.00 C ATOM 593 CG GLU A 42 3.226 -11.284 2.972 1.00 0.00 C ATOM 594 CD GLU A 42 2.602 -12.645 2.751 1.00 0.00 C ATOM 595 OE1 GLU A 42 2.424 -13.395 3.732 1.00 0.00 O ATOM 596 OE2 GLU A 42 2.268 -12.984 1.595 1.00 0.00 O ATOM 0 H GLU A 42 4.884 -9.324 1.272 1.00 0.00 H new ATOM 0 HA GLU A 42 5.036 -9.594 4.154 1.00 0.00 H new ATOM 0 HB2 GLU A 42 5.051 -11.667 1.925 1.00 0.00 H new ATOM 0 HB3 GLU A 42 5.105 -12.065 3.631 1.00 0.00 H new ATOM 0 HG2 GLU A 42 2.913 -10.897 3.942 1.00 0.00 H new ATOM 0 HG3 GLU A 42 2.856 -10.590 2.217 1.00 0.00 H new ATOM 603 N ASN A 43 7.712 -9.651 2.467 1.00 0.00 N ATOM 604 CA ASN A 43 9.143 -9.899 2.527 1.00 0.00 C ATOM 605 C ASN A 43 10.008 -8.659 2.672 1.00 0.00 C ATOM 606 O ASN A 43 11.046 -8.707 3.341 1.00 0.00 O ATOM 607 CB ASN A 43 9.596 -10.710 1.317 1.00 0.00 C ATOM 608 CG ASN A 43 9.097 -12.145 1.330 1.00 0.00 C ATOM 609 OD1 ASN A 43 8.931 -12.750 2.380 1.00 0.00 O ATOM 610 ND2 ASN A 43 8.823 -12.694 0.159 1.00 0.00 N ATOM 0 H ASN A 43 7.402 -9.073 1.686 1.00 0.00 H new ATOM 0 HA ASN A 43 9.290 -10.466 3.447 1.00 0.00 H new ATOM 0 HB2 ASN A 43 9.246 -10.220 0.409 1.00 0.00 H new ATOM 0 HB3 ASN A 43 10.685 -10.712 1.278 1.00 0.00 H new ATOM 0 HD21 ASN A 43 8.463 -13.647 0.114 1.00 0.00 H new ATOM 0 HD22 ASN A 43 8.972 -12.164 -0.700 1.00 0.00 H new ATOM 617 N GLU A 44 9.617 -7.552 2.082 1.00 0.00 N ATOM 618 CA GLU A 44 10.502 -6.410 2.060 1.00 0.00 C ATOM 619 C GLU A 44 9.881 -5.143 2.640 1.00 0.00 C ATOM 620 O GLU A 44 8.659 -4.993 2.719 1.00 0.00 O ATOM 621 CB GLU A 44 11.107 -6.181 0.655 1.00 0.00 C ATOM 622 CG GLU A 44 11.906 -7.385 0.150 1.00 0.00 C ATOM 623 CD GLU A 44 12.623 -7.165 -1.171 1.00 0.00 C ATOM 624 OE1 GLU A 44 11.970 -7.103 -2.208 1.00 0.00 O ATOM 625 OE2 GLU A 44 13.882 -7.072 -1.165 1.00 0.00 O ATOM 0 H GLU A 44 8.716 -7.419 1.622 1.00 0.00 H new ATOM 0 HA GLU A 44 11.325 -6.656 2.731 1.00 0.00 H new ATOM 0 HB2 GLU A 44 10.305 -5.962 -0.050 1.00 0.00 H new ATOM 0 HB3 GLU A 44 11.756 -5.306 0.682 1.00 0.00 H new ATOM 0 HG2 GLU A 44 12.642 -7.657 0.906 1.00 0.00 H new ATOM 0 HG3 GLU A 44 11.230 -8.233 0.043 1.00 0.00 H new ATOM 632 N ASP A 45 10.751 -4.256 3.034 1.00 0.00 N ATOM 633 CA ASP A 45 10.403 -3.004 3.681 1.00 0.00 C ATOM 634 C ASP A 45 9.775 -2.009 2.696 1.00 0.00 C ATOM 635 O ASP A 45 10.417 -1.572 1.721 1.00 0.00 O ATOM 636 CB ASP A 45 11.699 -2.458 4.316 1.00 0.00 C ATOM 637 CG ASP A 45 11.604 -1.097 4.927 1.00 0.00 C ATOM 638 OD1 ASP A 45 10.840 -0.925 5.863 1.00 0.00 O ATOM 639 OD2 ASP A 45 12.381 -0.209 4.497 1.00 0.00 O ATOM 0 H ASP A 45 11.756 -4.380 2.914 1.00 0.00 H new ATOM 0 HA ASP A 45 9.644 -3.162 4.447 1.00 0.00 H new ATOM 0 HB2 ASP A 45 12.027 -3.158 5.085 1.00 0.00 H new ATOM 0 HB3 ASP A 45 12.475 -2.438 3.551 1.00 0.00 H new ATOM 644 N TYR A 46 8.506 -1.707 2.925 1.00 0.00 N ATOM 645 CA TYR A 46 7.784 -0.755 2.127 1.00 0.00 C ATOM 646 C TYR A 46 8.067 0.697 2.509 1.00 0.00 C ATOM 647 O TYR A 46 7.684 1.183 3.581 1.00 0.00 O ATOM 648 CB TYR A 46 6.245 -1.040 2.080 1.00 0.00 C ATOM 649 CG TYR A 46 5.470 0.052 1.343 1.00 0.00 C ATOM 650 CD1 TYR A 46 5.333 0.052 -0.044 1.00 0.00 C ATOM 651 CD2 TYR A 46 4.907 1.102 2.037 1.00 0.00 C ATOM 652 CE1 TYR A 46 4.666 1.086 -0.689 1.00 0.00 C ATOM 653 CE2 TYR A 46 4.244 2.109 1.397 1.00 0.00 C ATOM 654 CZ TYR A 46 4.131 2.097 0.047 1.00 0.00 C ATOM 655 OH TYR A 46 3.504 3.117 -0.579 1.00 0.00 O ATOM 0 H TYR A 46 7.954 -2.123 3.676 1.00 0.00 H new ATOM 0 HA TYR A 46 8.169 -0.893 1.116 1.00 0.00 H new ATOM 0 HB2 TYR A 46 6.071 -1.998 1.590 1.00 0.00 H new ATOM 0 HB3 TYR A 46 5.864 -1.128 3.097 1.00 0.00 H new ATOM 0 HD1 TYR A 46 5.749 -0.759 -0.623 1.00 0.00 H new ATOM 0 HD2 TYR A 46 4.993 1.128 3.113 1.00 0.00 H new ATOM 0 HE1 TYR A 46 4.573 1.087 -1.765 1.00 0.00 H new ATOM 0 HE2 TYR A 46 3.809 2.916 1.967 1.00 0.00 H new ATOM 0 HH TYR A 46 2.701 3.366 -0.075 1.00 0.00 H new ATOM 665 N ILE A 47 8.713 1.363 1.607 1.00 0.00 N ATOM 666 CA ILE A 47 8.976 2.768 1.705 1.00 0.00 C ATOM 667 C ILE A 47 8.166 3.449 0.592 1.00 0.00 C ATOM 668 O ILE A 47 8.062 2.905 -0.495 1.00 0.00 O ATOM 669 CB ILE A 47 10.496 3.042 1.562 1.00 0.00 C ATOM 670 CG1 ILE A 47 11.286 2.306 2.667 1.00 0.00 C ATOM 671 CG2 ILE A 47 10.792 4.512 1.628 1.00 0.00 C ATOM 672 CD1 ILE A 47 10.915 2.715 4.088 1.00 0.00 C ATOM 0 H ILE A 47 9.083 0.936 0.758 1.00 0.00 H new ATOM 0 HA ILE A 47 8.681 3.164 2.677 1.00 0.00 H new ATOM 0 HB ILE A 47 10.807 2.668 0.586 1.00 0.00 H new ATOM 0 HG12 ILE A 47 11.126 1.233 2.558 1.00 0.00 H new ATOM 0 HG13 ILE A 47 12.350 2.486 2.517 1.00 0.00 H new ATOM 0 HG21 ILE A 47 11.865 4.672 1.525 1.00 0.00 H new ATOM 0 HG22 ILE A 47 10.269 5.025 0.821 1.00 0.00 H new ATOM 0 HG23 ILE A 47 10.457 4.908 2.587 1.00 0.00 H new ATOM 0 HD11 ILE A 47 11.518 2.149 4.799 1.00 0.00 H new ATOM 0 HD12 ILE A 47 11.103 3.781 4.221 1.00 0.00 H new ATOM 0 HD13 ILE A 47 9.859 2.508 4.262 1.00 0.00 H new ATOM 684 N CYS A 48 7.575 4.619 0.853 1.00 0.00 N ATOM 685 CA CYS A 48 6.694 5.239 -0.150 1.00 0.00 C ATOM 686 C CYS A 48 7.482 6.267 -0.934 1.00 0.00 C ATOM 687 O CYS A 48 8.623 6.540 -0.603 1.00 0.00 O ATOM 688 CB CYS A 48 5.518 5.974 0.506 1.00 0.00 C ATOM 689 SG CYS A 48 5.977 7.582 1.229 1.00 0.00 S ATOM 0 H CYS A 48 7.683 5.145 1.720 1.00 0.00 H new ATOM 0 HA CYS A 48 6.313 4.442 -0.789 1.00 0.00 H new ATOM 0 HB2 CYS A 48 4.737 6.129 -0.238 1.00 0.00 H new ATOM 0 HB3 CYS A 48 5.094 5.342 1.286 1.00 0.00 H new ATOM 694 N ILE A 49 6.839 6.864 -1.933 1.00 0.00 N ATOM 695 CA ILE A 49 7.415 7.908 -2.758 1.00 0.00 C ATOM 696 C ILE A 49 7.969 9.094 -1.924 1.00 0.00 C ATOM 697 O ILE A 49 9.030 9.628 -2.222 1.00 0.00 O ATOM 698 CB ILE A 49 6.397 8.400 -3.817 1.00 0.00 C ATOM 699 CG1 ILE A 49 7.037 9.455 -4.700 1.00 0.00 C ATOM 700 CG2 ILE A 49 5.105 8.922 -3.173 1.00 0.00 C ATOM 701 CD1 ILE A 49 6.162 9.889 -5.842 1.00 0.00 C ATOM 0 H ILE A 49 5.882 6.626 -2.193 1.00 0.00 H new ATOM 0 HA ILE A 49 8.267 7.466 -3.274 1.00 0.00 H new ATOM 0 HB ILE A 49 6.115 7.548 -4.436 1.00 0.00 H new ATOM 0 HG12 ILE A 49 7.286 10.325 -4.092 1.00 0.00 H new ATOM 0 HG13 ILE A 49 7.974 9.065 -5.098 1.00 0.00 H new ATOM 0 HG21 ILE A 49 4.420 9.257 -3.952 1.00 0.00 H new ATOM 0 HG22 ILE A 49 4.637 8.124 -2.597 1.00 0.00 H new ATOM 0 HG23 ILE A 49 5.339 9.757 -2.513 1.00 0.00 H new ATOM 0 HD11 ILE A 49 6.682 10.644 -6.432 1.00 0.00 H new ATOM 0 HD12 ILE A 49 5.934 9.030 -6.473 1.00 0.00 H new ATOM 0 HD13 ILE A 49 5.235 10.309 -5.451 1.00 0.00 H new ATOM 713 N ASN A 50 7.276 9.448 -0.862 1.00 0.00 N ATOM 714 CA ASN A 50 7.684 10.576 -0.016 1.00 0.00 C ATOM 715 C ASN A 50 8.777 10.169 0.945 1.00 0.00 C ATOM 716 O ASN A 50 9.617 10.971 1.317 1.00 0.00 O ATOM 717 CB ASN A 50 6.500 11.189 0.739 1.00 0.00 C ATOM 718 CG ASN A 50 5.497 11.857 -0.185 1.00 0.00 C ATOM 719 OD1 ASN A 50 4.558 11.231 -0.652 1.00 0.00 O ATOM 720 ND2 ASN A 50 5.691 13.140 -0.450 1.00 0.00 N ATOM 0 H ASN A 50 6.425 8.977 -0.555 1.00 0.00 H new ATOM 0 HA ASN A 50 8.078 11.344 -0.681 1.00 0.00 H new ATOM 0 HB2 ASN A 50 5.997 10.410 1.312 1.00 0.00 H new ATOM 0 HB3 ASN A 50 6.872 11.922 1.455 1.00 0.00 H new ATOM 0 HD21 ASN A 50 5.045 13.638 -1.062 1.00 0.00 H new ATOM 0 HD22 ASN A 50 6.487 13.630 -0.042 1.00 0.00 H new ATOM 727 N CYS A 51 8.765 8.917 1.349 1.00 0.00 N ATOM 728 CA CYS A 51 9.806 8.392 2.209 1.00 0.00 C ATOM 729 C CYS A 51 11.081 8.078 1.408 1.00 0.00 C ATOM 730 O CYS A 51 12.191 8.134 1.928 1.00 0.00 O ATOM 731 CB CYS A 51 9.332 7.146 2.987 1.00 0.00 C ATOM 732 SG CYS A 51 8.107 7.424 4.306 1.00 0.00 S ATOM 0 H CYS A 51 8.044 8.241 1.095 1.00 0.00 H new ATOM 0 HA CYS A 51 10.041 9.167 2.938 1.00 0.00 H new ATOM 0 HB2 CYS A 51 8.909 6.439 2.273 1.00 0.00 H new ATOM 0 HB3 CYS A 51 10.206 6.668 3.429 1.00 0.00 H new ATOM 737 N ALA A 52 10.908 7.771 0.140 1.00 0.00 N ATOM 738 CA ALA A 52 12.022 7.400 -0.743 1.00 0.00 C ATOM 739 C ALA A 52 12.461 8.578 -1.634 1.00 0.00 C ATOM 740 CB ALA A 52 11.641 6.193 -1.594 1.00 0.00 C ATOM 0 H ALA A 52 9.997 7.768 -0.319 1.00 0.00 H new ATOM 0 HA ALA A 52 12.872 7.135 -0.114 1.00 0.00 H new ATOM 0 HB1 ALA A 52 12.475 5.928 -2.244 1.00 0.00 H new ATOM 0 HB2 ALA A 52 11.405 5.350 -0.945 1.00 0.00 H new ATOM 0 HB3 ALA A 52 10.770 6.437 -2.202 1.00 0.00 H new TER 746 ALA A 52 HETATM 747 ZN ZN A 53 5.977 7.578 3.503 1.00 0.00 ZN HETATM 748 ZN ZN A 54 -5.363 2.875 -1.871 1.00 0.00 ZN