USER MOD reduce.3.24.130724 H: found=0, std=0, add=299, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 299 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 28 SER OG : rot -118:sc= 0.834 USER MOD Set 1.2: A 30 HIS : no HE2:sc= -1.79 K(o=-0.95,f=-2.2) USER MOD Single : A 1 ALA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 5 THR OG1 : rot 180:sc= -0.183 USER MOD Single : A 6 THR OG1 : rot 180:sc= 0.122 USER MOD Single : A 12 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ -127:sc= 0.656 (180deg=0) USER MOD Single : A 20 THR OG1 : rot 100:sc= 0.277 USER MOD Single : A 21 THR OG1 : rot -86:sc= 0.418 USER MOD Single : A 25 THR OG1 : rot 180:sc= -0.951 USER MOD Single : A 26 SER OG : rot 180:sc= 0.022 USER MOD Single : A 29 SER OG : rot 180:sc= -0.333 USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot -4:sc= 0.984 USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 41 SER OG : rot 63:sc= 0.445 USER MOD Single : A 42 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -12.240 19.102 3.292 1.00 0.00 N ATOM 2 CA ALA A 1 -11.441 18.036 3.950 1.00 0.00 C ATOM 3 C ALA A 1 -11.823 16.659 3.417 1.00 0.00 C ATOM 4 O ALA A 1 -12.592 15.932 4.045 1.00 0.00 O ATOM 5 CB ALA A 1 -11.631 18.090 5.458 1.00 0.00 C ATOM 0 H1 ALA A 1 -11.961 20.029 3.672 1.00 0.00 H new ATOM 0 H2 ALA A 1 -12.068 19.082 2.267 1.00 0.00 H new ATOM 0 H3 ALA A 1 -13.251 18.942 3.476 1.00 0.00 H new ATOM 0 HA ALA A 1 -10.389 18.209 3.721 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -11.040 17.304 5.928 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -11.305 19.061 5.831 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -12.684 17.944 5.697 1.00 0.00 H new ATOM 13 N MET A 2 -11.281 16.308 2.256 1.00 0.00 N ATOM 14 CA MET A 2 -11.565 15.017 1.639 1.00 0.00 C ATOM 15 C MET A 2 -10.832 13.894 2.366 1.00 0.00 C ATOM 16 O MET A 2 -9.929 14.143 3.164 1.00 0.00 O ATOM 17 CB MET A 2 -11.162 15.034 0.164 1.00 0.00 C ATOM 18 CG MET A 2 -12.170 15.733 -0.734 1.00 0.00 C ATOM 19 SD MET A 2 -12.373 17.477 -0.323 1.00 0.00 S ATOM 20 CE MET A 2 -14.149 17.656 -0.476 1.00 0.00 C ATOM 0 H MET A 2 -10.643 16.899 1.723 1.00 0.00 H new ATOM 0 HA MET A 2 -12.637 14.834 1.713 1.00 0.00 H new ATOM 0 HB2 MET A 2 -10.196 15.529 0.066 1.00 0.00 H new ATOM 0 HB3 MET A 2 -11.031 14.008 -0.180 1.00 0.00 H new ATOM 0 HG2 MET A 2 -11.850 15.643 -1.772 1.00 0.00 H new ATOM 0 HG3 MET A 2 -13.134 15.230 -0.653 1.00 0.00 H new ATOM 0 HE1 MET A 2 -14.432 18.685 -0.252 1.00 0.00 H new ATOM 0 HE2 MET A 2 -14.453 17.410 -1.493 1.00 0.00 H new ATOM 0 HE3 MET A 2 -14.644 16.983 0.224 1.00 0.00 H new ATOM 30 N ASP A 3 -11.228 12.657 2.083 1.00 0.00 N ATOM 31 CA ASP A 3 -10.609 11.495 2.710 1.00 0.00 C ATOM 32 C ASP A 3 -10.342 10.400 1.682 1.00 0.00 C ATOM 33 O ASP A 3 -11.103 9.438 1.574 1.00 0.00 O ATOM 34 CB ASP A 3 -11.503 10.954 3.827 1.00 0.00 C ATOM 35 CG ASP A 3 -12.941 10.775 3.381 1.00 0.00 C ATOM 36 OD1 ASP A 3 -13.592 11.790 3.055 1.00 0.00 O ATOM 37 OD2 ASP A 3 -13.415 9.620 3.358 1.00 0.00 O ATOM 0 H ASP A 3 -11.974 12.434 1.424 1.00 0.00 H new ATOM 0 HA ASP A 3 -9.656 11.809 3.137 1.00 0.00 H new ATOM 0 HB2 ASP A 3 -11.111 9.997 4.171 1.00 0.00 H new ATOM 0 HB3 ASP A 3 -11.471 11.636 4.677 1.00 0.00 H new ATOM 42 N CYS A 4 -9.258 10.553 0.929 1.00 0.00 N ATOM 43 CA CYS A 4 -8.891 9.577 -0.091 1.00 0.00 C ATOM 44 C CYS A 4 -7.724 8.712 0.376 1.00 0.00 C ATOM 45 O CYS A 4 -7.586 7.562 -0.042 1.00 0.00 O ATOM 46 CB CYS A 4 -8.524 10.285 -1.397 1.00 0.00 C ATOM 47 SG CYS A 4 -9.959 10.766 -2.412 1.00 0.00 S ATOM 0 H CYS A 4 -8.618 11.344 1.006 1.00 0.00 H new ATOM 0 HA CYS A 4 -9.752 8.931 -0.265 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -7.943 11.177 -1.163 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -7.880 9.630 -1.984 1.00 0.00 H new ATOM 52 N THR A 5 -6.885 9.271 1.243 1.00 0.00 N ATOM 53 CA THR A 5 -5.730 8.549 1.764 1.00 0.00 C ATOM 54 C THR A 5 -4.766 8.187 0.639 1.00 0.00 C ATOM 55 O THR A 5 -4.533 7.012 0.358 1.00 0.00 O ATOM 56 CB THR A 5 -6.181 7.284 2.498 1.00 0.00 C ATOM 57 OG1 THR A 5 -7.516 7.417 2.952 1.00 0.00 O ATOM 58 CG2 THR A 5 -5.320 6.947 3.696 1.00 0.00 C ATOM 0 H THR A 5 -6.984 10.222 1.599 1.00 0.00 H new ATOM 0 HA THR A 5 -5.210 9.199 2.468 1.00 0.00 H new ATOM 0 HB THR A 5 -6.090 6.479 1.768 1.00 0.00 H new ATOM 0 HG1 THR A 5 -7.787 6.598 3.417 1.00 0.00 H new ATOM 0 HG21 THR A 5 -5.695 6.040 4.170 1.00 0.00 H new ATOM 0 HG22 THR A 5 -4.291 6.789 3.372 1.00 0.00 H new ATOM 0 HG23 THR A 5 -5.353 7.770 4.410 1.00 0.00 H new ATOM 66 N THR A 6 -4.208 9.208 -0.003 1.00 0.00 N ATOM 67 CA THR A 6 -3.268 9.000 -1.099 1.00 0.00 C ATOM 68 C THR A 6 -2.008 8.293 -0.610 1.00 0.00 C ATOM 69 O THR A 6 -1.486 8.604 0.461 1.00 0.00 O ATOM 70 CB THR A 6 -2.901 10.337 -1.744 1.00 0.00 C ATOM 71 OG1 THR A 6 -2.989 11.390 -0.800 1.00 0.00 O ATOM 72 CG2 THR A 6 -3.785 10.698 -2.918 1.00 0.00 C ATOM 0 H THR A 6 -4.390 10.187 0.216 1.00 0.00 H new ATOM 0 HA THR A 6 -3.751 8.367 -1.843 1.00 0.00 H new ATOM 0 HB THR A 6 -1.880 10.213 -2.104 1.00 0.00 H new ATOM 0 HG1 THR A 6 -2.749 12.237 -1.231 1.00 0.00 H new ATOM 0 HG21 THR A 6 -3.471 11.657 -3.329 1.00 0.00 H new ATOM 0 HG22 THR A 6 -3.701 9.929 -3.686 1.00 0.00 H new ATOM 0 HG23 THR A 6 -4.821 10.768 -2.586 1.00 0.00 H new ATOM 80 N GLY A 7 -1.525 7.342 -1.402 1.00 0.00 N ATOM 81 CA GLY A 7 -0.330 6.606 -1.033 1.00 0.00 C ATOM 82 C GLY A 7 -0.095 5.397 -1.921 1.00 0.00 C ATOM 83 O GLY A 7 -0.769 5.233 -2.939 1.00 0.00 O ATOM 0 H GLY A 7 -1.939 7.068 -2.293 1.00 0.00 H new ATOM 0 HA2 GLY A 7 0.533 7.269 -1.091 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -0.413 6.281 0.004 1.00 0.00 H new ATOM 87 N PRO A 8 0.861 4.525 -1.560 1.00 0.00 N ATOM 88 CA PRO A 8 1.172 3.325 -2.342 1.00 0.00 C ATOM 89 C PRO A 8 0.055 2.289 -2.281 1.00 0.00 C ATOM 90 O PRO A 8 -0.128 1.503 -3.211 1.00 0.00 O ATOM 91 CB PRO A 8 2.440 2.784 -1.676 1.00 0.00 C ATOM 92 CG PRO A 8 2.384 3.299 -0.280 1.00 0.00 C ATOM 93 CD PRO A 8 1.713 4.642 -0.361 1.00 0.00 C ATOM 0 HA PRO A 8 1.294 3.550 -3.401 1.00 0.00 H new ATOM 0 HB2 PRO A 8 2.463 1.694 -1.695 1.00 0.00 H new ATOM 0 HB3 PRO A 8 3.336 3.131 -2.190 1.00 0.00 H new ATOM 0 HG2 PRO A 8 1.824 2.621 0.364 1.00 0.00 H new ATOM 0 HG3 PRO A 8 3.384 3.387 0.144 1.00 0.00 H new ATOM 0 HD2 PRO A 8 1.124 4.852 0.532 1.00 0.00 H new ATOM 0 HD3 PRO A 8 2.439 5.449 -0.461 1.00 0.00 H new ATOM 101 N CYS A 9 -0.690 2.294 -1.181 1.00 0.00 N ATOM 102 CA CYS A 9 -1.791 1.355 -0.998 1.00 0.00 C ATOM 103 C CYS A 9 -3.125 2.008 -1.343 1.00 0.00 C ATOM 104 O CYS A 9 -4.151 1.707 -0.733 1.00 0.00 O ATOM 105 CB CYS A 9 -1.818 0.844 0.443 1.00 0.00 C ATOM 106 SG CYS A 9 -0.553 -0.414 0.811 1.00 0.00 S ATOM 0 H CYS A 9 -0.552 2.938 -0.402 1.00 0.00 H new ATOM 0 HA CYS A 9 -1.634 0.513 -1.672 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -1.683 1.688 1.119 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -2.803 0.425 0.650 1.00 0.00 H new ATOM 111 N CYS A 10 -3.103 2.905 -2.322 1.00 0.00 N ATOM 112 CA CYS A 10 -4.310 3.604 -2.747 1.00 0.00 C ATOM 113 C CYS A 10 -4.250 3.937 -4.235 1.00 0.00 C ATOM 114 O CYS A 10 -3.184 3.889 -4.850 1.00 0.00 O ATOM 115 CB CYS A 10 -4.493 4.885 -1.929 1.00 0.00 C ATOM 116 SG CYS A 10 -6.088 4.993 -1.055 1.00 0.00 S ATOM 0 H CYS A 10 -2.262 3.166 -2.837 1.00 0.00 H new ATOM 0 HA CYS A 10 -5.163 2.947 -2.577 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -3.686 4.955 -1.199 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -4.397 5.744 -2.593 1.00 0.00 H new ATOM 121 N ARG A 11 -5.401 4.276 -4.807 1.00 0.00 N ATOM 122 CA ARG A 11 -5.482 4.618 -6.222 1.00 0.00 C ATOM 123 C ARG A 11 -6.905 5.011 -6.602 1.00 0.00 C ATOM 124 O ARG A 11 -7.855 4.280 -6.323 1.00 0.00 O ATOM 125 CB ARG A 11 -5.019 3.441 -7.083 1.00 0.00 C ATOM 126 CG ARG A 11 -5.868 2.192 -6.913 1.00 0.00 C ATOM 127 CD ARG A 11 -5.329 1.035 -7.737 1.00 0.00 C ATOM 128 NE ARG A 11 -5.980 0.940 -9.041 1.00 0.00 N ATOM 129 CZ ARG A 11 -5.944 -0.145 -9.811 1.00 0.00 C ATOM 130 NH1 ARG A 11 -5.290 -1.229 -9.412 1.00 0.00 N ATOM 131 NH2 ARG A 11 -6.564 -0.147 -10.984 1.00 0.00 N ATOM 0 H ARG A 11 -6.291 4.321 -4.311 1.00 0.00 H new ATOM 0 HA ARG A 11 -4.826 5.469 -6.403 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -5.034 3.740 -8.131 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -3.985 3.204 -6.834 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -5.894 1.909 -5.861 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -6.894 2.405 -7.211 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -4.255 1.159 -7.876 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -5.474 0.103 -7.191 1.00 0.00 H new ATOM 0 HE ARG A 11 -6.493 1.753 -9.382 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -4.812 -1.233 -8.511 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -5.266 -2.058 -10.006 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -7.068 0.683 -11.296 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -6.536 -0.979 -11.574 1.00 0.00 H new ATOM 145 N GLN A 12 -7.047 6.172 -7.237 1.00 0.00 N ATOM 146 CA GLN A 12 -8.359 6.662 -7.652 1.00 0.00 C ATOM 147 C GLN A 12 -9.261 6.916 -6.446 1.00 0.00 C ATOM 148 O GLN A 12 -10.477 7.046 -6.587 1.00 0.00 O ATOM 149 CB GLN A 12 -9.023 5.655 -8.585 1.00 0.00 C ATOM 150 CG GLN A 12 -8.767 5.925 -10.058 1.00 0.00 C ATOM 151 CD GLN A 12 -9.258 4.802 -10.950 1.00 0.00 C ATOM 152 OE1 GLN A 12 -8.467 4.012 -11.467 1.00 0.00 O ATOM 153 NE2 GLN A 12 -10.571 4.725 -11.137 1.00 0.00 N ATOM 0 H GLN A 12 -6.271 6.790 -7.475 1.00 0.00 H new ATOM 0 HA GLN A 12 -8.214 7.606 -8.178 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -8.664 4.655 -8.340 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -10.098 5.661 -8.405 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -9.260 6.854 -10.344 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -7.698 6.070 -10.217 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -11.190 5.401 -10.689 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -10.960 3.990 -11.728 1.00 0.00 H new ATOM 162 N CYS A 13 -8.657 6.977 -5.265 1.00 0.00 N ATOM 163 CA CYS A 13 -9.395 7.208 -4.024 1.00 0.00 C ATOM 164 C CYS A 13 -10.110 5.938 -3.575 1.00 0.00 C ATOM 165 O CYS A 13 -11.240 5.987 -3.088 1.00 0.00 O ATOM 166 CB CYS A 13 -10.405 8.348 -4.192 1.00 0.00 C ATOM 167 SG CYS A 13 -11.009 9.041 -2.619 1.00 0.00 S ATOM 0 H CYS A 13 -7.651 6.869 -5.138 1.00 0.00 H new ATOM 0 HA CYS A 13 -8.675 7.493 -3.257 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -9.944 9.145 -4.775 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -11.256 7.984 -4.767 1.00 0.00 H new ATOM 172 N LYS A 14 -9.441 4.801 -3.740 1.00 0.00 N ATOM 173 CA LYS A 14 -10.006 3.516 -3.351 1.00 0.00 C ATOM 174 C LYS A 14 -8.918 2.593 -2.816 1.00 0.00 C ATOM 175 O LYS A 14 -7.939 2.309 -3.506 1.00 0.00 O ATOM 176 CB LYS A 14 -10.711 2.862 -4.541 1.00 0.00 C ATOM 177 CG LYS A 14 -11.999 2.147 -4.166 1.00 0.00 C ATOM 178 CD LYS A 14 -12.213 0.904 -5.016 1.00 0.00 C ATOM 179 CE LYS A 14 -12.820 -0.228 -4.203 1.00 0.00 C ATOM 180 NZ LYS A 14 -14.223 0.067 -3.800 1.00 0.00 N ATOM 0 H LYS A 14 -8.505 4.745 -4.141 1.00 0.00 H new ATOM 0 HA LYS A 14 -10.737 3.688 -2.561 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -10.933 3.626 -5.286 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -10.032 2.149 -5.008 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -11.968 1.868 -3.113 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -12.843 2.825 -4.292 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -12.867 1.143 -5.854 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -11.261 0.581 -5.437 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -12.796 -1.148 -4.787 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -12.215 -0.400 -3.313 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -14.600 -0.729 -3.248 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -14.244 0.931 -3.221 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -14.806 0.206 -4.650 1.00 0.00 H new ATOM 194 N LEU A 15 -9.092 2.130 -1.582 1.00 0.00 N ATOM 195 CA LEU A 15 -8.120 1.240 -0.953 1.00 0.00 C ATOM 196 C LEU A 15 -7.729 0.103 -1.892 1.00 0.00 C ATOM 197 O LEU A 15 -8.557 -0.738 -2.245 1.00 0.00 O ATOM 198 CB LEU A 15 -8.685 0.672 0.349 1.00 0.00 C ATOM 199 CG LEU A 15 -8.364 1.486 1.604 1.00 0.00 C ATOM 200 CD1 LEU A 15 -9.533 1.452 2.577 1.00 0.00 C ATOM 201 CD2 LEU A 15 -7.100 0.961 2.268 1.00 0.00 C ATOM 0 H LEU A 15 -9.897 2.356 -0.997 1.00 0.00 H new ATOM 0 HA LEU A 15 -7.226 1.822 -0.730 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -9.768 0.593 0.253 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -8.302 -0.340 0.483 1.00 0.00 H new ATOM 0 HG LEU A 15 -8.194 2.522 1.310 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -9.286 2.036 3.463 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -10.417 1.874 2.099 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -9.735 0.421 2.867 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -6.885 1.551 3.159 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -7.243 -0.082 2.549 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -6.265 1.038 1.572 1.00 0.00 H new ATOM 213 N LYS A 16 -6.463 0.086 -2.295 1.00 0.00 N ATOM 214 CA LYS A 16 -5.959 -0.945 -3.196 1.00 0.00 C ATOM 215 C LYS A 16 -6.259 -2.341 -2.651 1.00 0.00 C ATOM 216 O LYS A 16 -6.591 -2.499 -1.476 1.00 0.00 O ATOM 217 CB LYS A 16 -4.452 -0.777 -3.403 1.00 0.00 C ATOM 218 CG LYS A 16 -4.095 0.028 -4.642 1.00 0.00 C ATOM 219 CD LYS A 16 -2.603 0.313 -4.709 1.00 0.00 C ATOM 220 CE LYS A 16 -2.181 0.744 -6.104 1.00 0.00 C ATOM 221 NZ LYS A 16 -0.817 1.342 -6.113 1.00 0.00 N ATOM 0 H LYS A 16 -5.766 0.775 -2.012 1.00 0.00 H new ATOM 0 HA LYS A 16 -6.465 -0.834 -4.155 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -4.025 -0.289 -2.527 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -3.991 -1.762 -3.475 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -4.403 -0.518 -5.534 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -4.647 0.968 -4.638 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -2.348 1.094 -3.993 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -2.048 -0.579 -4.419 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -2.204 -0.117 -6.772 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -2.897 1.468 -6.492 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -0.850 2.275 -6.572 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -0.478 1.449 -5.135 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -0.169 0.720 -6.638 1.00 0.00 H new ATOM 235 N PRO A 17 -6.146 -3.375 -3.501 1.00 0.00 N ATOM 236 CA PRO A 17 -6.408 -4.761 -3.097 1.00 0.00 C ATOM 237 C PRO A 17 -5.412 -5.260 -2.056 1.00 0.00 C ATOM 238 O PRO A 17 -4.216 -4.983 -2.144 1.00 0.00 O ATOM 239 CB PRO A 17 -6.259 -5.554 -4.400 1.00 0.00 C ATOM 240 CG PRO A 17 -5.417 -4.695 -5.280 1.00 0.00 C ATOM 241 CD PRO A 17 -5.757 -3.277 -4.919 1.00 0.00 C ATOM 0 HA PRO A 17 -7.387 -4.866 -2.630 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -5.786 -6.520 -4.222 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -7.230 -5.753 -4.854 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -4.357 -4.895 -5.122 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -5.625 -4.891 -6.332 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -4.906 -2.611 -5.058 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -6.569 -2.889 -5.534 1.00 0.00 H new ATOM 249 N ALA A 18 -5.913 -5.998 -1.071 1.00 0.00 N ATOM 250 CA ALA A 18 -5.067 -6.538 -0.013 1.00 0.00 C ATOM 251 C ALA A 18 -3.971 -7.428 -0.588 1.00 0.00 C ATOM 252 O ALA A 18 -4.252 -8.404 -1.284 1.00 0.00 O ATOM 253 CB ALA A 18 -5.907 -7.313 0.991 1.00 0.00 C ATOM 0 H ALA A 18 -6.901 -6.236 -0.983 1.00 0.00 H new ATOM 0 HA ALA A 18 -4.589 -5.702 0.499 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -5.262 -7.710 1.775 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -6.650 -6.649 1.434 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -6.412 -8.136 0.485 1.00 0.00 H new ATOM 259 N GLY A 19 -2.722 -7.084 -0.295 1.00 0.00 N ATOM 260 CA GLY A 19 -1.602 -7.861 -0.792 1.00 0.00 C ATOM 261 C GLY A 19 -0.887 -7.179 -1.943 1.00 0.00 C ATOM 262 O GLY A 19 -0.211 -7.833 -2.737 1.00 0.00 O ATOM 0 H GLY A 19 -2.465 -6.280 0.278 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -0.895 -8.033 0.020 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -1.958 -8.838 -1.118 1.00 0.00 H new ATOM 266 N THR A 20 -1.035 -5.860 -2.032 1.00 0.00 N ATOM 267 CA THR A 20 -0.397 -5.090 -3.092 1.00 0.00 C ATOM 268 C THR A 20 0.977 -4.596 -2.651 1.00 0.00 C ATOM 269 O THR A 20 1.099 -3.866 -1.668 1.00 0.00 O ATOM 270 CB THR A 20 -1.276 -3.902 -3.488 1.00 0.00 C ATOM 271 OG1 THR A 20 -2.561 -4.342 -3.888 1.00 0.00 O ATOM 272 CG2 THR A 20 -0.699 -3.080 -4.620 1.00 0.00 C ATOM 0 H THR A 20 -1.591 -5.304 -1.383 1.00 0.00 H new ATOM 0 HA THR A 20 -0.270 -5.742 -3.956 1.00 0.00 H new ATOM 0 HB THR A 20 -1.332 -3.275 -2.598 1.00 0.00 H new ATOM 0 HG1 THR A 20 -3.192 -4.224 -3.148 1.00 0.00 H new ATOM 0 HG21 THR A 20 -1.372 -2.254 -4.850 1.00 0.00 H new ATOM 0 HG22 THR A 20 0.272 -2.684 -4.324 1.00 0.00 H new ATOM 0 HG23 THR A 20 -0.581 -3.709 -5.503 1.00 0.00 H new ATOM 280 N THR A 21 2.009 -5.001 -3.383 1.00 0.00 N ATOM 281 CA THR A 21 3.375 -4.600 -3.065 1.00 0.00 C ATOM 282 C THR A 21 3.561 -3.099 -3.262 1.00 0.00 C ATOM 283 O THR A 21 3.122 -2.535 -4.265 1.00 0.00 O ATOM 284 CB THR A 21 4.375 -5.372 -3.931 1.00 0.00 C ATOM 285 OG1 THR A 21 3.702 -6.199 -4.865 1.00 0.00 O ATOM 286 CG2 THR A 21 5.305 -6.253 -3.125 1.00 0.00 C ATOM 0 H THR A 21 1.926 -5.606 -4.200 1.00 0.00 H new ATOM 0 HA THR A 21 3.561 -4.836 -2.017 1.00 0.00 H new ATOM 0 HB THR A 21 4.967 -4.609 -4.437 1.00 0.00 H new ATOM 0 HG1 THR A 21 3.490 -7.060 -4.447 1.00 0.00 H new ATOM 0 HG21 THR A 21 5.988 -6.772 -3.797 1.00 0.00 H new ATOM 0 HG22 THR A 21 5.877 -5.638 -2.430 1.00 0.00 H new ATOM 0 HG23 THR A 21 4.720 -6.984 -2.566 1.00 0.00 H new ATOM 294 N CYS A 22 4.214 -2.457 -2.298 1.00 0.00 N ATOM 295 CA CYS A 22 4.458 -1.021 -2.366 1.00 0.00 C ATOM 296 C CYS A 22 5.925 -0.733 -2.669 1.00 0.00 C ATOM 297 O CYS A 22 6.251 0.260 -3.319 1.00 0.00 O ATOM 298 CB CYS A 22 4.056 -0.352 -1.050 1.00 0.00 C ATOM 299 SG CYS A 22 4.982 -0.948 0.401 1.00 0.00 S ATOM 0 H CYS A 22 4.583 -2.909 -1.461 1.00 0.00 H new ATOM 0 HA CYS A 22 3.851 -0.612 -3.174 1.00 0.00 H new ATOM 0 HB2 CYS A 22 4.201 0.724 -1.143 1.00 0.00 H new ATOM 0 HB3 CYS A 22 2.992 -0.517 -0.881 1.00 0.00 H new ATOM 304 N TRP A 23 6.805 -1.608 -2.194 1.00 0.00 N ATOM 305 CA TRP A 23 8.237 -1.448 -2.414 1.00 0.00 C ATOM 306 C TRP A 23 8.946 -2.798 -2.385 1.00 0.00 C ATOM 307 O TRP A 23 9.572 -3.162 -1.389 1.00 0.00 O ATOM 308 CB TRP A 23 8.837 -0.521 -1.355 1.00 0.00 C ATOM 309 CG TRP A 23 10.036 0.236 -1.839 1.00 0.00 C ATOM 310 CD1 TRP A 23 10.050 1.253 -2.750 1.00 0.00 C ATOM 311 CD2 TRP A 23 11.396 0.037 -1.437 1.00 0.00 C ATOM 312 NE1 TRP A 23 11.337 1.697 -2.940 1.00 0.00 N ATOM 313 CE2 TRP A 23 12.181 0.967 -2.145 1.00 0.00 C ATOM 314 CE3 TRP A 23 12.027 -0.838 -0.547 1.00 0.00 C ATOM 315 CZ2 TRP A 23 13.562 1.046 -1.990 1.00 0.00 C ATOM 316 CZ3 TRP A 23 13.398 -0.757 -0.395 1.00 0.00 C ATOM 317 CH2 TRP A 23 14.153 0.179 -1.112 1.00 0.00 C ATOM 0 H TRP A 23 6.551 -2.435 -1.654 1.00 0.00 H new ATOM 0 HA TRP A 23 8.380 -1.004 -3.399 1.00 0.00 H new ATOM 0 HB2 TRP A 23 8.076 0.188 -1.030 1.00 0.00 H new ATOM 0 HB3 TRP A 23 9.117 -1.111 -0.482 1.00 0.00 H new ATOM 0 HD1 TRP A 23 9.178 1.650 -3.248 1.00 0.00 H new ATOM 0 HE1 TRP A 23 11.618 2.448 -3.570 1.00 0.00 H new ATOM 0 HE3 TRP A 23 11.454 -1.563 0.011 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 14.146 1.766 -2.543 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 13.896 -1.428 0.289 1.00 0.00 H new ATOM 0 HH2 TRP A 23 15.223 0.217 -0.969 1.00 0.00 H new ATOM 328 N ARG A 24 8.844 -3.538 -3.485 1.00 0.00 N ATOM 329 CA ARG A 24 9.475 -4.848 -3.586 1.00 0.00 C ATOM 330 C ARG A 24 10.862 -4.738 -4.211 1.00 0.00 C ATOM 331 O ARG A 24 11.097 -3.898 -5.079 1.00 0.00 O ATOM 332 CB ARG A 24 8.604 -5.795 -4.413 1.00 0.00 C ATOM 333 CG ARG A 24 9.176 -7.198 -4.536 1.00 0.00 C ATOM 334 CD ARG A 24 10.075 -7.328 -5.754 1.00 0.00 C ATOM 335 NE ARG A 24 10.090 -8.691 -6.280 1.00 0.00 N ATOM 336 CZ ARG A 24 10.809 -9.071 -7.333 1.00 0.00 C ATOM 337 NH1 ARG A 24 11.573 -8.196 -7.975 1.00 0.00 N ATOM 338 NH2 ARG A 24 10.765 -10.331 -7.746 1.00 0.00 N ATOM 0 H ARG A 24 8.330 -3.252 -4.318 1.00 0.00 H new ATOM 0 HA ARG A 24 9.581 -5.250 -2.579 1.00 0.00 H new ATOM 0 HB2 ARG A 24 7.614 -5.854 -3.960 1.00 0.00 H new ATOM 0 HB3 ARG A 24 8.473 -5.376 -5.411 1.00 0.00 H new ATOM 0 HG2 ARG A 24 9.742 -7.441 -3.637 1.00 0.00 H new ATOM 0 HG3 ARG A 24 8.362 -7.919 -4.605 1.00 0.00 H new ATOM 0 HD2 ARG A 24 9.734 -6.643 -6.531 1.00 0.00 H new ATOM 0 HD3 ARG A 24 11.090 -7.030 -5.489 1.00 0.00 H new ATOM 0 HE ARG A 24 9.516 -9.392 -5.813 1.00 0.00 H new ATOM 0 HH11 ARG A 24 11.611 -7.226 -7.662 1.00 0.00 H new ATOM 0 HH12 ARG A 24 12.122 -8.494 -8.782 1.00 0.00 H new ATOM 0 HH21 ARG A 24 10.180 -11.008 -7.256 1.00 0.00 H new ATOM 0 HH22 ARG A 24 11.316 -10.623 -8.553 1.00 0.00 H new ATOM 352 N THR A 25 11.776 -5.592 -3.764 1.00 0.00 N ATOM 353 CA THR A 25 13.140 -5.592 -4.280 1.00 0.00 C ATOM 354 C THR A 25 13.673 -7.015 -4.409 1.00 0.00 C ATOM 355 O THR A 25 12.947 -7.983 -4.184 1.00 0.00 O ATOM 356 CB THR A 25 14.053 -4.771 -3.366 1.00 0.00 C ATOM 357 OG1 THR A 25 13.522 -4.707 -2.054 1.00 0.00 O ATOM 358 CG2 THR A 25 14.261 -3.351 -3.846 1.00 0.00 C ATOM 0 H THR A 25 11.597 -6.293 -3.045 1.00 0.00 H new ATOM 0 HA THR A 25 13.128 -5.138 -5.271 1.00 0.00 H new ATOM 0 HB THR A 25 15.014 -5.286 -3.379 1.00 0.00 H new ATOM 0 HG1 THR A 25 14.120 -4.180 -1.484 1.00 0.00 H new ATOM 0 HG21 THR A 25 14.917 -2.825 -3.153 1.00 0.00 H new ATOM 0 HG22 THR A 25 14.716 -3.365 -4.837 1.00 0.00 H new ATOM 0 HG23 THR A 25 13.300 -2.839 -3.895 1.00 0.00 H new ATOM 366 N SER A 26 14.946 -7.134 -4.773 1.00 0.00 N ATOM 367 CA SER A 26 15.576 -8.440 -4.933 1.00 0.00 C ATOM 368 C SER A 26 15.835 -9.090 -3.577 1.00 0.00 C ATOM 369 O SER A 26 15.815 -10.315 -3.452 1.00 0.00 O ATOM 370 CB SER A 26 16.890 -8.304 -5.705 1.00 0.00 C ATOM 371 OG SER A 26 16.866 -7.172 -6.557 1.00 0.00 O ATOM 0 H SER A 26 15.561 -6.343 -4.963 1.00 0.00 H new ATOM 0 HA SER A 26 14.895 -9.077 -5.497 1.00 0.00 H new ATOM 0 HB2 SER A 26 17.720 -8.218 -5.004 1.00 0.00 H new ATOM 0 HB3 SER A 26 17.063 -9.204 -6.295 1.00 0.00 H new ATOM 0 HG SER A 26 17.717 -7.106 -7.038 1.00 0.00 H new ATOM 377 N VAL A 27 16.078 -8.264 -2.566 1.00 0.00 N ATOM 378 CA VAL A 27 16.341 -8.760 -1.220 1.00 0.00 C ATOM 379 C VAL A 27 15.149 -8.520 -0.301 1.00 0.00 C ATOM 380 O VAL A 27 14.885 -9.307 0.608 1.00 0.00 O ATOM 381 CB VAL A 27 17.587 -8.092 -0.609 1.00 0.00 C ATOM 382 CG1 VAL A 27 17.964 -8.764 0.703 1.00 0.00 C ATOM 383 CG2 VAL A 27 18.750 -8.131 -1.590 1.00 0.00 C ATOM 0 H VAL A 27 16.098 -7.248 -2.653 1.00 0.00 H new ATOM 0 HA VAL A 27 16.518 -9.832 -1.308 1.00 0.00 H new ATOM 0 HB VAL A 27 17.352 -7.048 -0.402 1.00 0.00 H new ATOM 0 HG11 VAL A 27 18.846 -8.279 1.120 1.00 0.00 H new ATOM 0 HG12 VAL A 27 17.136 -8.678 1.407 1.00 0.00 H new ATOM 0 HG13 VAL A 27 18.180 -9.817 0.523 1.00 0.00 H new ATOM 0 HG21 VAL A 27 19.621 -7.654 -1.141 1.00 0.00 H new ATOM 0 HG22 VAL A 27 18.987 -9.167 -1.832 1.00 0.00 H new ATOM 0 HG23 VAL A 27 18.475 -7.600 -2.501 1.00 0.00 H new ATOM 393 N SER A 28 14.431 -7.428 -0.543 1.00 0.00 N ATOM 394 CA SER A 28 13.266 -7.085 0.264 1.00 0.00 C ATOM 395 C SER A 28 11.975 -7.326 -0.512 1.00 0.00 C ATOM 396 O SER A 28 12.000 -7.574 -1.718 1.00 0.00 O ATOM 397 CB SER A 28 13.342 -5.624 0.710 1.00 0.00 C ATOM 398 OG SER A 28 12.904 -5.476 2.050 1.00 0.00 O ATOM 0 H SER A 28 14.636 -6.766 -1.291 1.00 0.00 H new ATOM 0 HA SER A 28 13.263 -7.727 1.145 1.00 0.00 H new ATOM 0 HB2 SER A 28 14.367 -5.265 0.617 1.00 0.00 H new ATOM 0 HB3 SER A 28 12.728 -5.008 0.053 1.00 0.00 H new ATOM 0 HG SER A 28 12.114 -4.896 2.074 1.00 0.00 H new ATOM 404 N SER A 29 10.847 -7.251 0.187 1.00 0.00 N ATOM 405 CA SER A 29 9.545 -7.461 -0.435 1.00 0.00 C ATOM 406 C SER A 29 8.419 -7.190 0.556 1.00 0.00 C ATOM 407 O SER A 29 8.078 -8.046 1.373 1.00 0.00 O ATOM 408 CB SER A 29 9.437 -8.889 -0.971 1.00 0.00 C ATOM 409 OG SER A 29 8.632 -8.938 -2.136 1.00 0.00 O ATOM 0 H SER A 29 10.809 -7.046 1.185 1.00 0.00 H new ATOM 0 HA SER A 29 9.449 -6.761 -1.265 1.00 0.00 H new ATOM 0 HB2 SER A 29 10.432 -9.272 -1.197 1.00 0.00 H new ATOM 0 HB3 SER A 29 9.012 -9.537 -0.204 1.00 0.00 H new ATOM 0 HG SER A 29 8.581 -9.862 -2.459 1.00 0.00 H new ATOM 415 N HIS A 30 7.844 -5.994 0.480 1.00 0.00 N ATOM 416 CA HIS A 30 6.756 -5.610 1.371 1.00 0.00 C ATOM 417 C HIS A 30 5.411 -5.693 0.657 1.00 0.00 C ATOM 418 O HIS A 30 5.304 -5.371 -0.527 1.00 0.00 O ATOM 419 CB HIS A 30 6.978 -4.192 1.901 1.00 0.00 C ATOM 420 CG HIS A 30 8.358 -3.962 2.435 1.00 0.00 C ATOM 421 ND1 HIS A 30 8.603 -3.393 3.667 1.00 0.00 N ATOM 422 CD2 HIS A 30 9.572 -4.227 1.897 1.00 0.00 C ATOM 423 CE1 HIS A 30 9.907 -3.317 3.863 1.00 0.00 C ATOM 424 NE2 HIS A 30 10.517 -3.818 2.805 1.00 0.00 N ATOM 0 H HIS A 30 8.114 -5.274 -0.190 1.00 0.00 H new ATOM 0 HA HIS A 30 6.745 -6.307 2.209 1.00 0.00 H new ATOM 0 HB2 HIS A 30 6.784 -3.479 1.100 1.00 0.00 H new ATOM 0 HB3 HIS A 30 6.254 -3.990 2.690 1.00 0.00 H new ATOM 0 HD1 HIS A 30 7.889 -3.080 4.324 1.00 0.00 H new ATOM 0 HD2 HIS A 30 9.762 -4.676 0.933 1.00 0.00 H new ATOM 0 HE1 HIS A 30 10.392 -2.914 4.740 1.00 0.00 H new ATOM 433 N TYR A 31 4.386 -6.126 1.384 1.00 0.00 N ATOM 434 CA TYR A 31 3.046 -6.250 0.821 1.00 0.00 C ATOM 435 C TYR A 31 2.031 -5.480 1.659 1.00 0.00 C ATOM 436 O TYR A 31 2.249 -5.236 2.845 1.00 0.00 O ATOM 437 CB TYR A 31 2.642 -7.723 0.734 1.00 0.00 C ATOM 438 CG TYR A 31 3.222 -8.442 -0.463 1.00 0.00 C ATOM 439 CD1 TYR A 31 2.683 -8.265 -1.731 1.00 0.00 C ATOM 440 CD2 TYR A 31 4.307 -9.298 -0.325 1.00 0.00 C ATOM 441 CE1 TYR A 31 3.210 -8.921 -2.828 1.00 0.00 C ATOM 442 CE2 TYR A 31 4.840 -9.956 -1.417 1.00 0.00 C ATOM 443 CZ TYR A 31 4.288 -9.765 -2.665 1.00 0.00 C ATOM 444 OH TYR A 31 4.815 -10.419 -3.755 1.00 0.00 O ATOM 0 H TYR A 31 4.458 -6.397 2.365 1.00 0.00 H new ATOM 0 HA TYR A 31 3.059 -5.824 -0.182 1.00 0.00 H new ATOM 0 HB2 TYR A 31 2.962 -8.233 1.643 1.00 0.00 H new ATOM 0 HB3 TYR A 31 1.555 -7.791 0.696 1.00 0.00 H new ATOM 0 HD1 TYR A 31 1.839 -7.604 -1.862 1.00 0.00 H new ATOM 0 HD2 TYR A 31 4.741 -9.452 0.652 1.00 0.00 H new ATOM 0 HE1 TYR A 31 2.780 -8.773 -3.807 1.00 0.00 H new ATOM 0 HE2 TYR A 31 5.685 -10.617 -1.293 1.00 0.00 H new ATOM 0 HH TYR A 31 5.571 -10.974 -3.470 1.00 0.00 H new ATOM 454 N CYS A 32 0.921 -5.100 1.034 1.00 0.00 N ATOM 455 CA CYS A 32 -0.127 -4.358 1.724 1.00 0.00 C ATOM 456 C CYS A 32 -1.126 -5.306 2.379 1.00 0.00 C ATOM 457 O CYS A 32 -1.155 -6.499 2.076 1.00 0.00 O ATOM 458 CB CYS A 32 -0.852 -3.431 0.747 1.00 0.00 C ATOM 459 SG CYS A 32 -1.623 -1.980 1.533 1.00 0.00 S ATOM 0 H CYS A 32 0.725 -5.294 0.052 1.00 0.00 H new ATOM 0 HA CYS A 32 0.342 -3.758 2.504 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -0.143 -3.089 -0.007 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -1.621 -4.000 0.226 1.00 0.00 H new ATOM 464 N THR A 33 -1.942 -4.767 3.278 1.00 0.00 N ATOM 465 CA THR A 33 -2.944 -5.564 3.977 1.00 0.00 C ATOM 466 C THR A 33 -4.357 -5.218 3.508 1.00 0.00 C ATOM 467 O THR A 33 -5.340 -5.676 4.089 1.00 0.00 O ATOM 468 CB THR A 33 -2.830 -5.345 5.486 1.00 0.00 C ATOM 469 OG1 THR A 33 -3.948 -5.896 6.159 1.00 0.00 O ATOM 470 CG2 THR A 33 -2.735 -3.884 5.870 1.00 0.00 C ATOM 0 H THR A 33 -1.929 -3.781 3.540 1.00 0.00 H new ATOM 0 HA THR A 33 -2.757 -6.613 3.747 1.00 0.00 H new ATOM 0 HB THR A 33 -1.907 -5.844 5.783 1.00 0.00 H new ATOM 0 HG1 THR A 33 -4.585 -6.246 5.502 1.00 0.00 H new ATOM 0 HG21 THR A 33 -2.656 -3.797 6.954 1.00 0.00 H new ATOM 0 HG22 THR A 33 -1.853 -3.442 5.406 1.00 0.00 H new ATOM 0 HG23 THR A 33 -3.627 -3.359 5.528 1.00 0.00 H new ATOM 478 N GLY A 34 -4.455 -4.409 2.455 1.00 0.00 N ATOM 479 CA GLY A 34 -5.754 -4.022 1.934 1.00 0.00 C ATOM 480 C GLY A 34 -6.656 -3.419 2.995 1.00 0.00 C ATOM 481 O GLY A 34 -7.880 -3.458 2.873 1.00 0.00 O ATOM 0 H GLY A 34 -3.658 -4.015 1.954 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -5.617 -3.302 1.127 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -6.242 -4.895 1.502 1.00 0.00 H new ATOM 485 N ARG A 35 -6.051 -2.862 4.040 1.00 0.00 N ATOM 486 CA ARG A 35 -6.810 -2.249 5.125 1.00 0.00 C ATOM 487 C ARG A 35 -6.604 -0.738 5.146 1.00 0.00 C ATOM 488 O ARG A 35 -7.525 0.020 5.449 1.00 0.00 O ATOM 489 CB ARG A 35 -6.395 -2.851 6.469 1.00 0.00 C ATOM 490 CG ARG A 35 -7.413 -2.629 7.575 1.00 0.00 C ATOM 491 CD ARG A 35 -7.205 -3.598 8.727 1.00 0.00 C ATOM 492 NE ARG A 35 -5.890 -3.441 9.344 1.00 0.00 N ATOM 493 CZ ARG A 35 -5.545 -2.401 10.099 1.00 0.00 C ATOM 494 NH1 ARG A 35 -6.414 -1.425 10.334 1.00 0.00 N ATOM 495 NH2 ARG A 35 -4.328 -2.336 10.622 1.00 0.00 N ATOM 0 H ARG A 35 -5.039 -2.823 4.158 1.00 0.00 H new ATOM 0 HA ARG A 35 -7.868 -2.451 4.955 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -6.234 -3.922 6.344 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -5.441 -2.419 6.772 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -7.336 -1.605 7.941 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -8.419 -2.750 7.174 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -7.979 -3.440 9.478 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -7.316 -4.620 8.365 1.00 0.00 H new ATOM 0 HE ARG A 35 -5.196 -4.171 9.187 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -7.352 -1.470 9.935 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -6.144 -0.630 10.914 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -3.656 -3.083 10.445 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -4.064 -1.539 11.201 1.00 0.00 H new ATOM 509 N SER A 36 -5.390 -0.310 4.820 1.00 0.00 N ATOM 510 CA SER A 36 -5.059 1.110 4.799 1.00 0.00 C ATOM 511 C SER A 36 -4.401 1.492 3.478 1.00 0.00 C ATOM 512 O SER A 36 -4.092 0.630 2.655 1.00 0.00 O ATOM 513 CB SER A 36 -4.131 1.457 5.964 1.00 0.00 C ATOM 514 OG SER A 36 -4.871 1.847 7.108 1.00 0.00 O ATOM 0 H SER A 36 -4.618 -0.926 4.566 1.00 0.00 H new ATOM 0 HA SER A 36 -5.985 1.676 4.902 1.00 0.00 H new ATOM 0 HB2 SER A 36 -3.509 0.595 6.206 1.00 0.00 H new ATOM 0 HB3 SER A 36 -3.459 2.263 5.670 1.00 0.00 H new ATOM 0 HG SER A 36 -4.254 2.062 7.839 1.00 0.00 H new ATOM 520 N CYS A 37 -4.189 2.789 3.280 1.00 0.00 N ATOM 521 CA CYS A 37 -3.565 3.281 2.058 1.00 0.00 C ATOM 522 C CYS A 37 -2.167 3.825 2.340 1.00 0.00 C ATOM 523 O CYS A 37 -1.640 4.635 1.577 1.00 0.00 O ATOM 524 CB CYS A 37 -4.433 4.367 1.421 1.00 0.00 C ATOM 525 SG CYS A 37 -5.876 3.721 0.514 1.00 0.00 S ATOM 0 H CYS A 37 -4.440 3.517 3.949 1.00 0.00 H new ATOM 0 HA CYS A 37 -3.474 2.446 1.363 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -4.780 5.045 2.201 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -3.820 4.954 0.738 1.00 0.00 H new ATOM 530 N GLU A 38 -1.571 3.372 3.438 1.00 0.00 N ATOM 531 CA GLU A 38 -0.233 3.808 3.820 1.00 0.00 C ATOM 532 C GLU A 38 0.650 2.611 4.156 1.00 0.00 C ATOM 533 O GLU A 38 0.675 2.147 5.296 1.00 0.00 O ATOM 534 CB GLU A 38 -0.306 4.757 5.018 1.00 0.00 C ATOM 535 CG GLU A 38 -0.448 6.219 4.628 1.00 0.00 C ATOM 536 CD GLU A 38 0.830 6.795 4.049 1.00 0.00 C ATOM 537 OE1 GLU A 38 0.770 7.391 2.953 1.00 0.00 O ATOM 538 OE2 GLU A 38 1.891 6.651 4.693 1.00 0.00 O ATOM 0 H GLU A 38 -1.994 2.702 4.080 1.00 0.00 H new ATOM 0 HA GLU A 38 0.207 4.337 2.975 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -1.151 4.473 5.645 1.00 0.00 H new ATOM 0 HB3 GLU A 38 0.593 4.636 5.622 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -1.251 6.320 3.898 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -0.739 6.798 5.504 1.00 0.00 H new ATOM 545 N CYS A 39 1.371 2.114 3.156 1.00 0.00 N ATOM 546 CA CYS A 39 2.256 0.968 3.341 1.00 0.00 C ATOM 547 C CYS A 39 3.222 1.201 4.504 1.00 0.00 C ATOM 548 O CYS A 39 4.155 1.997 4.392 1.00 0.00 O ATOM 549 CB CYS A 39 3.044 0.696 2.058 1.00 0.00 C ATOM 550 SG CYS A 39 3.581 -1.035 1.868 1.00 0.00 S ATOM 0 H CYS A 39 1.360 2.488 2.207 1.00 0.00 H new ATOM 0 HA CYS A 39 1.639 0.100 3.575 1.00 0.00 H new ATOM 0 HB2 CYS A 39 2.429 0.970 1.201 1.00 0.00 H new ATOM 0 HB3 CYS A 39 3.922 1.342 2.040 1.00 0.00 H new ATOM 555 N PRO A 40 3.015 0.507 5.639 1.00 0.00 N ATOM 556 CA PRO A 40 3.877 0.649 6.817 1.00 0.00 C ATOM 557 C PRO A 40 5.266 0.062 6.591 1.00 0.00 C ATOM 558 O PRO A 40 5.550 -0.499 5.532 1.00 0.00 O ATOM 559 CB PRO A 40 3.135 -0.137 7.899 1.00 0.00 C ATOM 560 CG PRO A 40 2.321 -1.135 7.152 1.00 0.00 C ATOM 561 CD PRO A 40 1.928 -0.466 5.864 1.00 0.00 C ATOM 0 HA PRO A 40 4.047 1.695 7.073 1.00 0.00 H new ATOM 0 HB2 PRO A 40 3.831 -0.625 8.581 1.00 0.00 H new ATOM 0 HB3 PRO A 40 2.504 0.517 8.501 1.00 0.00 H new ATOM 0 HG2 PRO A 40 2.894 -2.042 6.962 1.00 0.00 H new ATOM 0 HG3 PRO A 40 1.441 -1.428 7.724 1.00 0.00 H new ATOM 0 HD2 PRO A 40 1.854 -1.182 5.046 1.00 0.00 H new ATOM 0 HD3 PRO A 40 0.959 0.026 5.946 1.00 0.00 H new ATOM 569 N SER A 41 6.129 0.194 7.593 1.00 0.00 N ATOM 570 CA SER A 41 7.489 -0.324 7.505 1.00 0.00 C ATOM 571 C SER A 41 7.580 -1.720 8.113 1.00 0.00 C ATOM 572 O SER A 41 8.489 -2.014 8.889 1.00 0.00 O ATOM 573 CB SER A 41 8.463 0.621 8.213 1.00 0.00 C ATOM 574 OG SER A 41 8.311 0.549 9.620 1.00 0.00 O ATOM 0 H SER A 41 5.910 0.656 8.476 1.00 0.00 H new ATOM 0 HA SER A 41 7.760 -0.390 6.451 1.00 0.00 H new ATOM 0 HB2 SER A 41 9.487 0.364 7.941 1.00 0.00 H new ATOM 0 HB3 SER A 41 8.291 1.644 7.877 1.00 0.00 H new ATOM 0 HG SER A 41 8.535 -0.354 9.927 1.00 0.00 H new ATOM 580 N TYR A 42 6.631 -2.579 7.754 1.00 0.00 N ATOM 581 CA TYR A 42 6.602 -3.945 8.263 1.00 0.00 C ATOM 582 C TYR A 42 6.842 -4.950 7.139 1.00 0.00 C ATOM 583 O TYR A 42 5.897 -5.434 6.516 1.00 0.00 O ATOM 584 CB TYR A 42 5.261 -4.231 8.940 1.00 0.00 C ATOM 585 CG TYR A 42 4.878 -3.206 9.984 1.00 0.00 C ATOM 586 CD1 TYR A 42 5.787 -2.803 10.955 1.00 0.00 C ATOM 587 CD2 TYR A 42 3.609 -2.642 9.999 1.00 0.00 C ATOM 588 CE1 TYR A 42 5.441 -1.867 11.911 1.00 0.00 C ATOM 589 CE2 TYR A 42 3.256 -1.705 10.952 1.00 0.00 C ATOM 590 CZ TYR A 42 4.175 -1.321 11.905 1.00 0.00 C ATOM 591 OH TYR A 42 3.827 -0.389 12.855 1.00 0.00 O ATOM 0 H TYR A 42 5.871 -2.353 7.112 1.00 0.00 H new ATOM 0 HA TYR A 42 7.401 -4.050 8.997 1.00 0.00 H new ATOM 0 HB2 TYR A 42 4.481 -4.271 8.180 1.00 0.00 H new ATOM 0 HB3 TYR A 42 5.302 -5.215 9.407 1.00 0.00 H new ATOM 0 HD1 TYR A 42 6.780 -3.228 10.963 1.00 0.00 H new ATOM 0 HD2 TYR A 42 2.886 -2.940 9.254 1.00 0.00 H new ATOM 0 HE1 TYR A 42 6.159 -1.565 12.659 1.00 0.00 H new ATOM 0 HE2 TYR A 42 2.265 -1.276 10.950 1.00 0.00 H new ATOM 0 HH TYR A 42 2.901 -0.104 12.710 1.00 0.00 H new ATOM 601 N PRO A 43 8.117 -5.280 6.865 1.00 0.00 N ATOM 602 CA PRO A 43 8.476 -6.233 5.810 1.00 0.00 C ATOM 603 C PRO A 43 7.717 -7.550 5.936 1.00 0.00 C ATOM 604 O PRO A 43 7.654 -8.141 7.015 1.00 0.00 O ATOM 605 CB PRO A 43 9.974 -6.457 6.027 1.00 0.00 C ATOM 606 CG PRO A 43 10.448 -5.217 6.702 1.00 0.00 C ATOM 607 CD PRO A 43 9.305 -4.750 7.560 1.00 0.00 C ATOM 0 HA PRO A 43 8.227 -5.855 4.818 1.00 0.00 H new ATOM 0 HB2 PRO A 43 10.158 -7.338 6.642 1.00 0.00 H new ATOM 0 HB3 PRO A 43 10.492 -6.616 5.081 1.00 0.00 H new ATOM 0 HG2 PRO A 43 11.334 -5.415 7.306 1.00 0.00 H new ATOM 0 HG3 PRO A 43 10.724 -4.456 5.972 1.00 0.00 H new ATOM 0 HD2 PRO A 43 9.382 -5.136 8.576 1.00 0.00 H new ATOM 0 HD3 PRO A 43 9.276 -3.663 7.634 1.00 0.00 H new ATOM 615 N GLY A 44 7.143 -8.005 4.828 1.00 0.00 N ATOM 616 CA GLY A 44 6.396 -9.249 4.836 1.00 0.00 C ATOM 617 C GLY A 44 5.035 -9.104 5.487 1.00 0.00 C ATOM 618 O GLY A 44 4.306 -10.115 5.571 1.00 0.00 O ATOM 619 OXT GLY A 44 4.697 -7.980 5.912 1.00 0.00 O ATOM 0 H GLY A 44 7.182 -7.534 3.924 1.00 0.00 H new ATOM 0 HA2 GLY A 44 6.270 -9.600 3.812 1.00 0.00 H new ATOM 0 HA3 GLY A 44 6.969 -10.010 5.365 1.00 0.00 H new TER 623 GLY A 44