USER MOD reduce.3.24.130724 H: found=0, std=0, add=375, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 371 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 ARG N :NH3+ 180:sc= 0.356 (180deg=0.356) USER MOD Single : A 2 SER OG : rot 180:sc= 0.0109 USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 21 CYS SG : rot 180:sc= 0 USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 39 HIS :FLIP no HD1:sc= -0.857 F(o=-1.5,f=-0.86) USER MOD Single : A 41 GLN : amide:sc= 0 K(o=0,f=-1.2) USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 THR OG1 : rot 180:sc= 0 USER MOD Single : A 46 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 13.381 -4.531 -12.553 1.00 0.00 N ATOM 2 CA ARG A 1 12.768 -3.559 -13.501 1.00 0.00 C ATOM 3 C ARG A 1 11.255 -3.755 -13.517 1.00 0.00 C ATOM 4 O ARG A 1 10.506 -2.904 -13.037 1.00 0.00 O ATOM 5 CB ARG A 1 13.349 -3.783 -14.900 1.00 0.00 C ATOM 6 CG ARG A 1 12.828 -2.703 -15.850 1.00 0.00 C ATOM 7 CD ARG A 1 13.362 -2.965 -17.260 1.00 0.00 C ATOM 8 NE ARG A 1 12.974 -1.875 -18.161 1.00 0.00 N ATOM 9 CZ ARG A 1 13.086 -1.943 -19.496 1.00 0.00 C ATOM 10 NH1 ARG A 1 13.558 -3.005 -20.105 1.00 0.00 N ATOM 11 NH2 ARG A 1 12.715 -0.918 -20.213 1.00 0.00 N ATOM 0 H1 ARG A 1 14.413 -4.400 -12.540 1.00 0.00 H new ATOM 0 H2 ARG A 1 13.000 -4.373 -11.598 1.00 0.00 H new ATOM 0 H3 ARG A 1 13.159 -5.500 -12.858 1.00 0.00 H new ATOM 0 HA ARG A 1 12.989 -2.540 -13.185 1.00 0.00 H new ATOM 0 HB2 ARG A 1 14.438 -3.754 -14.862 1.00 0.00 H new ATOM 0 HB3 ARG A 1 13.069 -4.770 -15.267 1.00 0.00 H new ATOM 0 HG2 ARG A 1 11.738 -2.704 -15.856 1.00 0.00 H new ATOM 0 HG3 ARG A 1 13.144 -1.718 -15.507 1.00 0.00 H new ATOM 0 HD2 ARG A 1 14.448 -3.056 -17.234 1.00 0.00 H new ATOM 0 HD3 ARG A 1 12.972 -3.912 -17.634 1.00 0.00 H new ATOM 0 HE ARG A 1 12.599 -1.020 -17.751 1.00 0.00 H new ATOM 0 HH11 ARG A 1 13.854 -3.815 -19.561 1.00 0.00 H new ATOM 0 HH12 ARG A 1 13.628 -3.020 -21.122 1.00 0.00 H new ATOM 0 HH21 ARG A 1 12.347 -0.083 -19.757 1.00 0.00 H new ATOM 0 HH22 ARG A 1 12.793 -0.952 -21.229 1.00 0.00 H new ATOM 25 N SER A 2 10.809 -4.879 -14.071 1.00 0.00 N ATOM 26 CA SER A 2 9.382 -5.171 -14.137 1.00 0.00 C ATOM 27 C SER A 2 8.783 -5.242 -12.736 1.00 0.00 C ATOM 28 O SER A 2 9.458 -5.621 -11.779 1.00 0.00 O ATOM 29 CB SER A 2 9.155 -6.501 -14.858 1.00 0.00 C ATOM 30 OG SER A 2 9.512 -7.570 -13.991 1.00 0.00 O ATOM 0 H SER A 2 11.410 -5.596 -14.477 1.00 0.00 H new ATOM 0 HA SER A 2 8.892 -4.369 -14.689 1.00 0.00 H new ATOM 0 HB2 SER A 2 8.111 -6.593 -15.157 1.00 0.00 H new ATOM 0 HB3 SER A 2 9.752 -6.541 -15.769 1.00 0.00 H new ATOM 0 HG SER A 2 9.367 -8.425 -14.448 1.00 0.00 H new ATOM 36 N LEU A 3 7.511 -4.875 -12.624 1.00 0.00 N ATOM 37 CA LEU A 3 6.820 -4.924 -11.339 1.00 0.00 C ATOM 38 C LEU A 3 6.779 -6.350 -10.794 1.00 0.00 C ATOM 39 O LEU A 3 6.914 -6.566 -9.589 1.00 0.00 O ATOM 40 CB LEU A 3 5.392 -4.394 -11.500 1.00 0.00 C ATOM 41 CG LEU A 3 4.720 -4.298 -10.128 1.00 0.00 C ATOM 42 CD1 LEU A 3 5.347 -3.151 -9.333 1.00 0.00 C ATOM 43 CD2 LEU A 3 3.225 -4.030 -10.313 1.00 0.00 C ATOM 0 H LEU A 3 6.940 -4.542 -13.401 1.00 0.00 H new ATOM 0 HA LEU A 3 7.367 -4.300 -10.632 1.00 0.00 H new ATOM 0 HB2 LEU A 3 5.409 -3.414 -11.977 1.00 0.00 H new ATOM 0 HB3 LEU A 3 4.820 -5.055 -12.151 1.00 0.00 H new ATOM 0 HG LEU A 3 4.859 -5.234 -9.588 1.00 0.00 H new ATOM 0 HD11 LEU A 3 4.869 -3.082 -8.356 1.00 0.00 H new ATOM 0 HD12 LEU A 3 6.413 -3.338 -9.203 1.00 0.00 H new ATOM 0 HD13 LEU A 3 5.206 -2.215 -9.873 1.00 0.00 H new ATOM 0 HD21 LEU A 3 2.744 -3.961 -9.337 1.00 0.00 H new ATOM 0 HD22 LEU A 3 3.087 -3.093 -10.852 1.00 0.00 H new ATOM 0 HD23 LEU A 3 2.777 -4.845 -10.882 1.00 0.00 H new ATOM 55 N LEU A 4 6.592 -7.319 -11.685 1.00 0.00 N ATOM 56 CA LEU A 4 6.512 -8.720 -11.282 1.00 0.00 C ATOM 57 C LEU A 4 7.786 -9.162 -10.562 1.00 0.00 C ATOM 58 O LEU A 4 7.732 -9.967 -9.631 1.00 0.00 O ATOM 59 CB LEU A 4 6.288 -9.601 -12.513 1.00 0.00 C ATOM 60 CG LEU A 4 6.041 -11.047 -12.076 1.00 0.00 C ATOM 61 CD1 LEU A 4 4.663 -11.154 -11.421 1.00 0.00 C ATOM 62 CD2 LEU A 4 6.092 -11.963 -13.300 1.00 0.00 C ATOM 0 H LEU A 4 6.493 -7.161 -12.688 1.00 0.00 H new ATOM 0 HA LEU A 4 5.674 -8.827 -10.593 1.00 0.00 H new ATOM 0 HB2 LEU A 4 5.436 -9.233 -13.085 1.00 0.00 H new ATOM 0 HB3 LEU A 4 7.157 -9.553 -13.169 1.00 0.00 H new ATOM 0 HG LEU A 4 6.808 -11.347 -11.362 1.00 0.00 H new ATOM 0 HD11 LEU A 4 4.487 -12.184 -11.110 1.00 0.00 H new ATOM 0 HD12 LEU A 4 4.622 -10.500 -10.550 1.00 0.00 H new ATOM 0 HD13 LEU A 4 3.896 -10.855 -12.136 1.00 0.00 H new ATOM 0 HD21 LEU A 4 5.916 -12.993 -12.991 1.00 0.00 H new ATOM 0 HD22 LEU A 4 5.324 -11.662 -14.012 1.00 0.00 H new ATOM 0 HD23 LEU A 4 7.072 -11.887 -13.770 1.00 0.00 H new ATOM 74 N GLU A 5 8.929 -8.637 -10.994 1.00 0.00 N ATOM 75 CA GLU A 5 10.208 -9.038 -10.418 1.00 0.00 C ATOM 76 C GLU A 5 10.242 -8.775 -8.914 1.00 0.00 C ATOM 77 O GLU A 5 10.822 -9.554 -8.157 1.00 0.00 O ATOM 78 CB GLU A 5 11.348 -8.274 -11.095 1.00 0.00 C ATOM 79 CG GLU A 5 12.694 -8.834 -10.616 1.00 0.00 C ATOM 80 CD GLU A 5 13.878 -8.049 -11.192 1.00 0.00 C ATOM 81 OE1 GLU A 5 13.666 -7.086 -11.915 1.00 0.00 O ATOM 82 OE2 GLU A 5 14.999 -8.431 -10.896 1.00 0.00 O ATOM 0 H GLU A 5 8.996 -7.939 -11.735 1.00 0.00 H new ATOM 0 HA GLU A 5 10.332 -10.108 -10.585 1.00 0.00 H new ATOM 0 HB2 GLU A 5 11.269 -8.366 -12.178 1.00 0.00 H new ATOM 0 HB3 GLU A 5 11.279 -7.212 -10.859 1.00 0.00 H new ATOM 0 HG2 GLU A 5 12.733 -8.803 -9.527 1.00 0.00 H new ATOM 0 HG3 GLU A 5 12.776 -9.881 -10.908 1.00 0.00 H new ATOM 89 N GLY A 6 9.623 -7.679 -8.485 1.00 0.00 N ATOM 90 CA GLY A 6 9.586 -7.348 -7.064 1.00 0.00 C ATOM 91 C GLY A 6 10.938 -6.825 -6.592 1.00 0.00 C ATOM 92 O GLY A 6 11.466 -7.275 -5.575 1.00 0.00 O ATOM 0 H GLY A 6 9.146 -7.012 -9.092 1.00 0.00 H new ATOM 0 HA2 GLY A 6 8.817 -6.597 -6.881 1.00 0.00 H new ATOM 0 HA3 GLY A 6 9.312 -8.232 -6.488 1.00 0.00 H new ATOM 96 N GLU A 7 11.494 -5.873 -7.335 1.00 0.00 N ATOM 97 CA GLU A 7 12.812 -5.331 -7.016 1.00 0.00 C ATOM 98 C GLU A 7 12.869 -4.829 -5.576 1.00 0.00 C ATOM 99 O GLU A 7 11.895 -4.285 -5.055 1.00 0.00 O ATOM 100 CB GLU A 7 13.146 -4.183 -7.970 1.00 0.00 C ATOM 101 CG GLU A 7 14.601 -3.746 -7.759 1.00 0.00 C ATOM 102 CD GLU A 7 14.968 -2.537 -8.627 1.00 0.00 C ATOM 103 OE1 GLU A 7 14.118 -2.034 -9.346 1.00 0.00 O ATOM 104 OE2 GLU A 7 16.116 -2.127 -8.559 1.00 0.00 O ATOM 0 H GLU A 7 11.055 -5.462 -8.159 1.00 0.00 H new ATOM 0 HA GLU A 7 13.543 -6.131 -7.131 1.00 0.00 H new ATOM 0 HB2 GLU A 7 12.997 -4.499 -9.002 1.00 0.00 H new ATOM 0 HB3 GLU A 7 12.474 -3.343 -7.794 1.00 0.00 H new ATOM 0 HG2 GLU A 7 14.757 -3.499 -6.709 1.00 0.00 H new ATOM 0 HG3 GLU A 7 15.267 -4.576 -7.994 1.00 0.00 H new ATOM 111 N ILE A 8 14.022 -5.019 -4.942 1.00 0.00 N ATOM 112 CA ILE A 8 14.215 -4.617 -3.551 1.00 0.00 C ATOM 113 C ILE A 8 15.172 -3.420 -3.505 1.00 0.00 C ATOM 114 O ILE A 8 16.100 -3.372 -4.313 1.00 0.00 O ATOM 115 CB ILE A 8 14.811 -5.799 -2.775 1.00 0.00 C ATOM 116 CG1 ILE A 8 13.845 -6.986 -2.834 1.00 0.00 C ATOM 117 CG2 ILE A 8 15.045 -5.423 -1.310 1.00 0.00 C ATOM 118 CD1 ILE A 8 14.541 -8.240 -2.301 1.00 0.00 C ATOM 0 H ILE A 8 14.841 -5.451 -5.371 1.00 0.00 H new ATOM 0 HA ILE A 8 13.264 -4.331 -3.101 1.00 0.00 H new ATOM 0 HB ILE A 8 15.765 -6.064 -3.230 1.00 0.00 H new ATOM 0 HG12 ILE A 8 12.954 -6.773 -2.243 1.00 0.00 H new ATOM 0 HG13 ILE A 8 13.515 -7.149 -3.860 1.00 0.00 H new ATOM 0 HG21 ILE A 8 15.468 -6.276 -0.779 1.00 0.00 H new ATOM 0 HG22 ILE A 8 15.737 -4.582 -1.256 1.00 0.00 H new ATOM 0 HG23 ILE A 8 14.097 -5.143 -0.850 1.00 0.00 H new ATOM 0 HD11 ILE A 8 13.853 -9.084 -2.343 1.00 0.00 H new ATOM 0 HD12 ILE A 8 15.418 -8.456 -2.911 1.00 0.00 H new ATOM 0 HD13 ILE A 8 14.849 -8.074 -1.269 1.00 0.00 H new ATOM 130 N PRO A 9 14.984 -2.460 -2.620 1.00 0.00 N ATOM 131 CA PRO A 9 15.910 -1.287 -2.532 1.00 0.00 C ATOM 132 C PRO A 9 17.380 -1.702 -2.534 1.00 0.00 C ATOM 133 O PRO A 9 17.937 -2.069 -1.499 1.00 0.00 O ATOM 134 CB PRO A 9 15.533 -0.614 -1.213 1.00 0.00 C ATOM 135 CG PRO A 9 14.096 -0.948 -1.013 1.00 0.00 C ATOM 136 CD PRO A 9 13.887 -2.328 -1.638 1.00 0.00 C ATOM 0 HA PRO A 9 15.806 -0.627 -3.394 1.00 0.00 H new ATOM 0 HB2 PRO A 9 16.144 -0.986 -0.390 1.00 0.00 H new ATOM 0 HB3 PRO A 9 15.686 0.464 -1.261 1.00 0.00 H new ATOM 0 HG2 PRO A 9 13.843 -0.959 0.047 1.00 0.00 H new ATOM 0 HG3 PRO A 9 13.454 -0.205 -1.487 1.00 0.00 H new ATOM 0 HD2 PRO A 9 13.931 -3.115 -0.885 1.00 0.00 H new ATOM 0 HD3 PRO A 9 12.912 -2.402 -2.120 1.00 0.00 H new ATOM 144 N PHE A 10 17.998 -1.637 -3.709 1.00 0.00 N ATOM 145 CA PHE A 10 19.396 -2.020 -3.863 1.00 0.00 C ATOM 146 C PHE A 10 20.350 -0.902 -3.421 1.00 0.00 C ATOM 147 O PHE A 10 21.229 -1.156 -2.597 1.00 0.00 O ATOM 148 CB PHE A 10 19.664 -2.410 -5.322 1.00 0.00 C ATOM 149 CG PHE A 10 19.442 -3.880 -5.593 1.00 0.00 C ATOM 150 CD1 PHE A 10 18.179 -4.335 -5.991 1.00 0.00 C ATOM 151 CD2 PHE A 10 20.498 -4.787 -5.446 1.00 0.00 C ATOM 152 CE1 PHE A 10 17.972 -5.697 -6.243 1.00 0.00 C ATOM 153 CE2 PHE A 10 20.292 -6.148 -5.698 1.00 0.00 C ATOM 154 CZ PHE A 10 19.029 -6.604 -6.096 1.00 0.00 C ATOM 0 H PHE A 10 17.551 -1.322 -4.570 1.00 0.00 H new ATOM 0 HA PHE A 10 19.585 -2.876 -3.215 1.00 0.00 H new ATOM 0 HB2 PHE A 10 19.015 -1.825 -5.973 1.00 0.00 H new ATOM 0 HB3 PHE A 10 20.691 -2.150 -5.578 1.00 0.00 H new ATOM 0 HD1 PHE A 10 17.364 -3.635 -6.104 1.00 0.00 H new ATOM 0 HD2 PHE A 10 21.472 -4.436 -5.138 1.00 0.00 H new ATOM 0 HE1 PHE A 10 16.998 -6.048 -6.550 1.00 0.00 H new ATOM 0 HE2 PHE A 10 21.107 -6.847 -5.586 1.00 0.00 H new ATOM 0 HZ PHE A 10 18.870 -7.655 -6.289 1.00 0.00 H new ATOM 164 N PRO A 11 20.224 0.302 -3.944 1.00 0.00 N ATOM 165 CA PRO A 11 21.172 1.407 -3.602 1.00 0.00 C ATOM 166 C PRO A 11 21.524 1.514 -2.112 1.00 0.00 C ATOM 167 O PRO A 11 22.709 1.621 -1.793 1.00 0.00 O ATOM 168 CB PRO A 11 20.493 2.683 -4.102 1.00 0.00 C ATOM 169 CG PRO A 11 19.517 2.250 -5.144 1.00 0.00 C ATOM 170 CD PRO A 11 19.212 0.769 -4.914 1.00 0.00 C ATOM 0 HA PRO A 11 22.136 1.219 -4.074 1.00 0.00 H new ATOM 0 HB2 PRO A 11 19.988 3.201 -3.287 1.00 0.00 H new ATOM 0 HB3 PRO A 11 21.224 3.377 -4.517 1.00 0.00 H new ATOM 0 HG2 PRO A 11 18.604 2.842 -5.081 1.00 0.00 H new ATOM 0 HG3 PRO A 11 19.929 2.405 -6.141 1.00 0.00 H new ATOM 0 HD2 PRO A 11 18.203 0.632 -4.525 1.00 0.00 H new ATOM 0 HD3 PRO A 11 19.273 0.207 -5.846 1.00 0.00 H new ATOM 178 N PRO A 12 20.571 1.481 -1.201 1.00 0.00 N ATOM 179 CA PRO A 12 20.891 1.628 0.255 1.00 0.00 C ATOM 180 C PRO A 12 22.015 0.686 0.691 1.00 0.00 C ATOM 181 O PRO A 12 23.131 1.125 0.970 1.00 0.00 O ATOM 182 CB PRO A 12 19.573 1.311 0.974 1.00 0.00 C ATOM 183 CG PRO A 12 18.506 1.575 -0.032 1.00 0.00 C ATOM 184 CD PRO A 12 19.121 1.287 -1.401 1.00 0.00 C ATOM 0 HA PRO A 12 21.258 2.627 0.492 1.00 0.00 H new ATOM 0 HB2 PRO A 12 19.548 0.275 1.312 1.00 0.00 H new ATOM 0 HB3 PRO A 12 19.446 1.937 1.857 1.00 0.00 H new ATOM 0 HG2 PRO A 12 17.639 0.939 0.146 1.00 0.00 H new ATOM 0 HG3 PRO A 12 18.162 2.607 0.029 1.00 0.00 H new ATOM 0 HD2 PRO A 12 18.898 0.273 -1.731 1.00 0.00 H new ATOM 0 HD3 PRO A 12 18.731 1.963 -2.162 1.00 0.00 H new ATOM 192 N THR A 13 21.733 -0.611 0.711 1.00 0.00 N ATOM 193 CA THR A 13 22.731 -1.597 1.131 1.00 0.00 C ATOM 194 C THR A 13 23.946 -1.656 0.195 1.00 0.00 C ATOM 195 O THR A 13 24.974 -2.227 0.555 1.00 0.00 O ATOM 196 CB THR A 13 22.087 -2.985 1.202 1.00 0.00 C ATOM 197 OG1 THR A 13 21.631 -3.359 -0.090 1.00 0.00 O ATOM 198 CG2 THR A 13 20.908 -2.960 2.177 1.00 0.00 C ATOM 0 H THR A 13 20.831 -1.006 0.445 1.00 0.00 H new ATOM 0 HA THR A 13 23.089 -1.284 2.112 1.00 0.00 H new ATOM 0 HB THR A 13 22.824 -3.708 1.552 1.00 0.00 H new ATOM 0 HG1 THR A 13 21.220 -4.248 -0.047 1.00 0.00 H new ATOM 0 HG21 THR A 13 20.453 -3.950 2.224 1.00 0.00 H new ATOM 0 HG22 THR A 13 21.261 -2.676 3.168 1.00 0.00 H new ATOM 0 HG23 THR A 13 20.168 -2.237 1.835 1.00 0.00 H new ATOM 206 N SER A 14 23.867 -1.021 -0.974 1.00 0.00 N ATOM 207 CA SER A 14 24.915 -1.153 -1.980 1.00 0.00 C ATOM 208 C SER A 14 26.060 -0.214 -1.635 1.00 0.00 C ATOM 209 O SER A 14 27.222 -0.610 -1.574 1.00 0.00 O ATOM 210 CB SER A 14 24.364 -0.811 -3.364 1.00 0.00 C ATOM 211 OG SER A 14 25.341 -1.128 -4.347 1.00 0.00 O ATOM 0 H SER A 14 23.093 -0.414 -1.245 1.00 0.00 H new ATOM 0 HA SER A 14 25.275 -2.182 -1.992 1.00 0.00 H new ATOM 0 HB2 SER A 14 23.447 -1.370 -3.552 1.00 0.00 H new ATOM 0 HB3 SER A 14 24.109 0.247 -3.416 1.00 0.00 H new ATOM 0 HG SER A 14 24.992 -0.912 -5.237 1.00 0.00 H new ATOM 217 N ILE A 15 25.701 1.033 -1.369 1.00 0.00 N ATOM 218 CA ILE A 15 26.664 2.010 -0.888 1.00 0.00 C ATOM 219 C ILE A 15 27.212 1.551 0.461 1.00 0.00 C ATOM 220 O ILE A 15 28.411 1.650 0.716 1.00 0.00 O ATOM 221 CB ILE A 15 25.999 3.385 -0.746 1.00 0.00 C ATOM 222 CG1 ILE A 15 25.417 3.813 -2.096 1.00 0.00 C ATOM 223 CG2 ILE A 15 27.035 4.421 -0.297 1.00 0.00 C ATOM 224 CD1 ILE A 15 24.608 5.099 -1.921 1.00 0.00 C ATOM 0 H ILE A 15 24.752 1.391 -1.478 1.00 0.00 H new ATOM 0 HA ILE A 15 27.482 2.095 -1.604 1.00 0.00 H new ATOM 0 HB ILE A 15 25.204 3.320 -0.003 1.00 0.00 H new ATOM 0 HG12 ILE A 15 26.220 3.972 -2.816 1.00 0.00 H new ATOM 0 HG13 ILE A 15 24.781 3.023 -2.496 1.00 0.00 H new ATOM 0 HG21 ILE A 15 26.556 5.395 -0.198 1.00 0.00 H new ATOM 0 HG22 ILE A 15 27.454 4.123 0.664 1.00 0.00 H new ATOM 0 HG23 ILE A 15 27.833 4.482 -1.037 1.00 0.00 H new ATOM 0 HD11 ILE A 15 24.194 5.402 -2.883 1.00 0.00 H new ATOM 0 HD12 ILE A 15 23.796 4.925 -1.215 1.00 0.00 H new ATOM 0 HD13 ILE A 15 25.257 5.888 -1.540 1.00 0.00 H new ATOM 236 N LEU A 16 26.333 1.018 1.312 1.00 0.00 N ATOM 237 CA LEU A 16 26.767 0.530 2.617 1.00 0.00 C ATOM 238 C LEU A 16 27.811 -0.572 2.451 1.00 0.00 C ATOM 239 O LEU A 16 28.815 -0.606 3.162 1.00 0.00 O ATOM 240 CB LEU A 16 25.566 -0.011 3.397 1.00 0.00 C ATOM 241 CG LEU A 16 26.002 -0.389 4.815 1.00 0.00 C ATOM 242 CD1 LEU A 16 26.293 0.881 5.615 1.00 0.00 C ATOM 243 CD2 LEU A 16 24.879 -1.174 5.498 1.00 0.00 C ATOM 0 H LEU A 16 25.336 0.915 1.124 1.00 0.00 H new ATOM 0 HA LEU A 16 27.212 1.358 3.169 1.00 0.00 H new ATOM 0 HB2 LEU A 16 24.777 0.740 3.436 1.00 0.00 H new ATOM 0 HB3 LEU A 16 25.152 -0.882 2.889 1.00 0.00 H new ATOM 0 HG LEU A 16 26.902 -1.003 4.768 1.00 0.00 H new ATOM 0 HD11 LEU A 16 26.603 0.612 6.625 1.00 0.00 H new ATOM 0 HD12 LEU A 16 27.090 1.443 5.128 1.00 0.00 H new ATOM 0 HD13 LEU A 16 25.393 1.495 5.663 1.00 0.00 H new ATOM 0 HD21 LEU A 16 25.187 -1.445 6.508 1.00 0.00 H new ATOM 0 HD22 LEU A 16 23.981 -0.558 5.545 1.00 0.00 H new ATOM 0 HD23 LEU A 16 24.669 -2.079 4.928 1.00 0.00 H new ATOM 255 N LEU A 17 27.595 -1.451 1.478 1.00 0.00 N ATOM 256 CA LEU A 17 28.473 -2.601 1.291 1.00 0.00 C ATOM 257 C LEU A 17 29.858 -2.149 0.844 1.00 0.00 C ATOM 258 O LEU A 17 30.876 -2.603 1.364 1.00 0.00 O ATOM 259 CB LEU A 17 27.873 -3.547 0.246 1.00 0.00 C ATOM 260 CG LEU A 17 28.623 -4.884 0.261 1.00 0.00 C ATOM 261 CD1 LEU A 17 27.695 -5.998 -0.230 1.00 0.00 C ATOM 262 CD2 LEU A 17 29.845 -4.804 -0.660 1.00 0.00 C ATOM 0 H LEU A 17 26.826 -1.390 0.811 1.00 0.00 H new ATOM 0 HA LEU A 17 28.568 -3.125 2.242 1.00 0.00 H new ATOM 0 HB2 LEU A 17 26.816 -3.711 0.455 1.00 0.00 H new ATOM 0 HB3 LEU A 17 27.936 -3.096 -0.744 1.00 0.00 H new ATOM 0 HG LEU A 17 28.949 -5.099 1.279 1.00 0.00 H new ATOM 0 HD11 LEU A 17 28.229 -6.948 -0.219 1.00 0.00 H new ATOM 0 HD12 LEU A 17 26.826 -6.063 0.425 1.00 0.00 H new ATOM 0 HD13 LEU A 17 27.368 -5.778 -1.246 1.00 0.00 H new ATOM 0 HD21 LEU A 17 30.374 -5.757 -0.646 1.00 0.00 H new ATOM 0 HD22 LEU A 17 29.520 -4.585 -1.677 1.00 0.00 H new ATOM 0 HD23 LEU A 17 30.511 -4.014 -0.313 1.00 0.00 H new ATOM 274 N LEU A 18 29.885 -1.225 -0.106 1.00 0.00 N ATOM 275 CA LEU A 18 31.146 -0.707 -0.617 1.00 0.00 C ATOM 276 C LEU A 18 31.931 -0.048 0.511 1.00 0.00 C ATOM 277 O LEU A 18 33.136 -0.253 0.646 1.00 0.00 O ATOM 278 CB LEU A 18 30.881 0.312 -1.727 1.00 0.00 C ATOM 279 CG LEU A 18 32.208 0.754 -2.350 1.00 0.00 C ATOM 280 CD1 LEU A 18 32.789 -0.392 -3.180 1.00 0.00 C ATOM 281 CD2 LEU A 18 31.966 1.964 -3.254 1.00 0.00 C ATOM 0 H LEU A 18 29.053 -0.821 -0.536 1.00 0.00 H new ATOM 0 HA LEU A 18 31.729 -1.533 -1.024 1.00 0.00 H new ATOM 0 HB2 LEU A 18 30.238 -0.126 -2.490 1.00 0.00 H new ATOM 0 HB3 LEU A 18 30.353 1.175 -1.323 1.00 0.00 H new ATOM 0 HG LEU A 18 32.909 1.022 -1.560 1.00 0.00 H new ATOM 0 HD11 LEU A 18 33.734 -0.077 -3.624 1.00 0.00 H new ATOM 0 HD12 LEU A 18 32.960 -1.256 -2.538 1.00 0.00 H new ATOM 0 HD13 LEU A 18 32.088 -0.660 -3.971 1.00 0.00 H new ATOM 0 HD21 LEU A 18 32.910 2.280 -3.699 1.00 0.00 H new ATOM 0 HD22 LEU A 18 31.265 1.694 -4.044 1.00 0.00 H new ATOM 0 HD23 LEU A 18 31.551 2.781 -2.664 1.00 0.00 H new ATOM 293 N LEU A 19 31.231 0.714 1.347 1.00 0.00 N ATOM 294 CA LEU A 19 31.876 1.376 2.473 1.00 0.00 C ATOM 295 C LEU A 19 32.536 0.343 3.383 1.00 0.00 C ATOM 296 O LEU A 19 33.673 0.520 3.819 1.00 0.00 O ATOM 297 CB LEU A 19 30.840 2.180 3.264 1.00 0.00 C ATOM 298 CG LEU A 19 31.545 3.088 4.281 1.00 0.00 C ATOM 299 CD1 LEU A 19 30.673 4.312 4.569 1.00 0.00 C ATOM 300 CD2 LEU A 19 31.781 2.317 5.585 1.00 0.00 C ATOM 0 H LEU A 19 30.229 0.886 1.267 1.00 0.00 H new ATOM 0 HA LEU A 19 32.642 2.052 2.094 1.00 0.00 H new ATOM 0 HB2 LEU A 19 30.238 2.782 2.583 1.00 0.00 H new ATOM 0 HB3 LEU A 19 30.159 1.503 3.779 1.00 0.00 H new ATOM 0 HG LEU A 19 32.502 3.410 3.870 1.00 0.00 H new ATOM 0 HD11 LEU A 19 31.176 4.955 5.291 1.00 0.00 H new ATOM 0 HD12 LEU A 19 30.506 4.865 3.645 1.00 0.00 H new ATOM 0 HD13 LEU A 19 29.715 3.989 4.976 1.00 0.00 H new ATOM 0 HD21 LEU A 19 32.282 2.964 6.305 1.00 0.00 H new ATOM 0 HD22 LEU A 19 30.824 1.992 5.994 1.00 0.00 H new ATOM 0 HD23 LEU A 19 32.405 1.446 5.385 1.00 0.00 H new ATOM 312 N ALA A 20 31.841 -0.767 3.613 1.00 0.00 N ATOM 313 CA ALA A 20 32.349 -1.794 4.517 1.00 0.00 C ATOM 314 C ALA A 20 33.659 -2.377 3.996 1.00 0.00 C ATOM 315 O ALA A 20 34.632 -2.509 4.738 1.00 0.00 O ATOM 316 CB ALA A 20 31.317 -2.911 4.669 1.00 0.00 C ATOM 0 H ALA A 20 30.936 -0.977 3.192 1.00 0.00 H new ATOM 0 HA ALA A 20 32.534 -1.333 5.487 1.00 0.00 H new ATOM 0 HB1 ALA A 20 31.703 -3.674 5.345 1.00 0.00 H new ATOM 0 HB2 ALA A 20 30.393 -2.500 5.076 1.00 0.00 H new ATOM 0 HB3 ALA A 20 31.118 -3.357 3.695 1.00 0.00 H new ATOM 322 N CYS A 21 33.691 -2.691 2.707 1.00 0.00 N ATOM 323 CA CYS A 21 34.863 -3.329 2.117 1.00 0.00 C ATOM 324 C CYS A 21 36.086 -2.423 2.220 1.00 0.00 C ATOM 325 O CYS A 21 37.153 -2.852 2.657 1.00 0.00 O ATOM 326 CB CYS A 21 34.594 -3.658 0.648 1.00 0.00 C ATOM 327 SG CYS A 21 33.263 -4.880 0.537 1.00 0.00 S ATOM 0 H CYS A 21 32.927 -2.517 2.054 1.00 0.00 H new ATOM 0 HA CYS A 21 35.063 -4.248 2.668 1.00 0.00 H new ATOM 0 HB2 CYS A 21 34.318 -2.753 0.106 1.00 0.00 H new ATOM 0 HB3 CYS A 21 35.498 -4.046 0.180 1.00 0.00 H new ATOM 0 HG CYS A 21 33.032 -5.158 -0.712 1.00 0.00 H new ATOM 333 N ILE A 22 35.916 -1.162 1.843 1.00 0.00 N ATOM 334 CA ILE A 22 37.037 -0.227 1.825 1.00 0.00 C ATOM 335 C ILE A 22 37.632 -0.079 3.224 1.00 0.00 C ATOM 336 O ILE A 22 38.850 -0.112 3.396 1.00 0.00 O ATOM 337 CB ILE A 22 36.573 1.135 1.292 1.00 0.00 C ATOM 338 CG1 ILE A 22 36.001 0.960 -0.117 1.00 0.00 C ATOM 339 CG2 ILE A 22 37.753 2.112 1.225 1.00 0.00 C ATOM 340 CD1 ILE A 22 35.340 2.264 -0.566 1.00 0.00 C ATOM 0 H ILE A 22 35.024 -0.765 1.548 1.00 0.00 H new ATOM 0 HA ILE A 22 37.811 -0.618 1.165 1.00 0.00 H new ATOM 0 HB ILE A 22 35.812 1.532 1.964 1.00 0.00 H new ATOM 0 HG12 ILE A 22 36.795 0.685 -0.811 1.00 0.00 H new ATOM 0 HG13 ILE A 22 35.273 0.149 -0.127 1.00 0.00 H new ATOM 0 HG21 ILE A 22 37.408 3.074 0.845 1.00 0.00 H new ATOM 0 HG22 ILE A 22 38.172 2.245 2.222 1.00 0.00 H new ATOM 0 HG23 ILE A 22 38.519 1.713 0.560 1.00 0.00 H new ATOM 0 HD11 ILE A 22 34.933 2.139 -1.569 1.00 0.00 H new ATOM 0 HD12 ILE A 22 34.535 2.520 0.123 1.00 0.00 H new ATOM 0 HD13 ILE A 22 36.080 3.064 -0.572 1.00 0.00 H new ATOM 352 N PHE A 23 36.769 0.059 4.224 1.00 0.00 N ATOM 353 CA PHE A 23 37.235 0.276 5.588 1.00 0.00 C ATOM 354 C PHE A 23 38.073 -0.904 6.063 1.00 0.00 C ATOM 355 O PHE A 23 39.200 -0.736 6.531 1.00 0.00 O ATOM 356 CB PHE A 23 36.041 0.465 6.524 1.00 0.00 C ATOM 357 CG PHE A 23 36.435 0.839 7.933 1.00 0.00 C ATOM 358 CD1 PHE A 23 36.664 -0.162 8.885 1.00 0.00 C ATOM 359 CD2 PHE A 23 36.570 2.187 8.288 1.00 0.00 C ATOM 360 CE1 PHE A 23 37.028 0.185 10.191 1.00 0.00 C ATOM 361 CE2 PHE A 23 36.935 2.533 9.594 1.00 0.00 C ATOM 362 CZ PHE A 23 37.164 1.533 10.546 1.00 0.00 C ATOM 0 H PHE A 23 35.755 0.025 4.118 1.00 0.00 H new ATOM 0 HA PHE A 23 37.853 1.174 5.601 1.00 0.00 H new ATOM 0 HB2 PHE A 23 35.391 1.240 6.119 1.00 0.00 H new ATOM 0 HB3 PHE A 23 35.460 -0.457 6.550 1.00 0.00 H new ATOM 0 HD1 PHE A 23 36.560 -1.202 8.611 1.00 0.00 H new ATOM 0 HD2 PHE A 23 36.392 2.959 7.554 1.00 0.00 H new ATOM 0 HE1 PHE A 23 37.204 -0.587 10.925 1.00 0.00 H new ATOM 0 HE2 PHE A 23 37.040 3.573 9.867 1.00 0.00 H new ATOM 0 HZ PHE A 23 37.445 1.801 11.554 1.00 0.00 H new ATOM 372 N LEU A 24 37.541 -2.108 5.888 1.00 0.00 N ATOM 373 CA LEU A 24 38.192 -3.298 6.421 1.00 0.00 C ATOM 374 C LEU A 24 39.581 -3.469 5.814 1.00 0.00 C ATOM 375 O LEU A 24 40.562 -3.668 6.531 1.00 0.00 O ATOM 376 CB LEU A 24 37.342 -4.534 6.120 1.00 0.00 C ATOM 377 CG LEU A 24 37.951 -5.761 6.803 1.00 0.00 C ATOM 378 CD1 LEU A 24 37.756 -5.653 8.316 1.00 0.00 C ATOM 379 CD2 LEU A 24 37.258 -7.025 6.290 1.00 0.00 C ATOM 0 H LEU A 24 36.670 -2.285 5.387 1.00 0.00 H new ATOM 0 HA LEU A 24 38.295 -3.182 7.500 1.00 0.00 H new ATOM 0 HB2 LEU A 24 36.322 -4.380 6.472 1.00 0.00 H new ATOM 0 HB3 LEU A 24 37.287 -4.695 5.043 1.00 0.00 H new ATOM 0 HG LEU A 24 39.016 -5.811 6.577 1.00 0.00 H new ATOM 0 HD11 LEU A 24 38.190 -6.527 8.802 1.00 0.00 H new ATOM 0 HD12 LEU A 24 38.248 -4.752 8.683 1.00 0.00 H new ATOM 0 HD13 LEU A 24 36.691 -5.603 8.543 1.00 0.00 H new ATOM 0 HD21 LEU A 24 37.691 -7.900 6.776 1.00 0.00 H new ATOM 0 HD22 LEU A 24 36.193 -6.974 6.517 1.00 0.00 H new ATOM 0 HD23 LEU A 24 37.396 -7.103 5.212 1.00 0.00 H new ATOM 391 N ILE A 25 39.665 -3.358 4.493 1.00 0.00 N ATOM 392 CA ILE A 25 40.934 -3.578 3.807 1.00 0.00 C ATOM 393 C ILE A 25 41.965 -2.517 4.189 1.00 0.00 C ATOM 394 O ILE A 25 43.150 -2.823 4.324 1.00 0.00 O ATOM 395 CB ILE A 25 40.725 -3.619 2.288 1.00 0.00 C ATOM 396 CG1 ILE A 25 42.042 -3.995 1.603 1.00 0.00 C ATOM 397 CG2 ILE A 25 40.247 -2.262 1.769 1.00 0.00 C ATOM 398 CD1 ILE A 25 41.767 -4.404 0.154 1.00 0.00 C ATOM 0 H ILE A 25 38.883 -3.121 3.883 1.00 0.00 H new ATOM 0 HA ILE A 25 41.325 -4.544 4.126 1.00 0.00 H new ATOM 0 HB ILE A 25 39.963 -4.364 2.061 1.00 0.00 H new ATOM 0 HG12 ILE A 25 42.731 -3.151 1.629 1.00 0.00 H new ATOM 0 HG13 ILE A 25 42.521 -4.815 2.138 1.00 0.00 H new ATOM 0 HG21 ILE A 25 40.105 -2.315 0.690 1.00 0.00 H new ATOM 0 HG22 ILE A 25 39.302 -2.002 2.247 1.00 0.00 H new ATOM 0 HG23 ILE A 25 40.992 -1.501 2.001 1.00 0.00 H new ATOM 0 HD11 ILE A 25 42.705 -4.671 -0.333 1.00 0.00 H new ATOM 0 HD12 ILE A 25 41.093 -5.261 0.139 1.00 0.00 H new ATOM 0 HD13 ILE A 25 41.307 -3.571 -0.378 1.00 0.00 H new ATOM 410 N LYS A 26 41.517 -1.281 4.397 1.00 0.00 N ATOM 411 CA LYS A 26 42.433 -0.198 4.738 1.00 0.00 C ATOM 412 C LYS A 26 43.167 -0.499 6.040 1.00 0.00 C ATOM 413 O LYS A 26 44.375 -0.289 6.146 1.00 0.00 O ATOM 414 CB LYS A 26 41.654 1.111 4.877 1.00 0.00 C ATOM 415 CG LYS A 26 42.628 2.273 5.085 1.00 0.00 C ATOM 416 CD LYS A 26 41.840 3.565 5.310 1.00 0.00 C ATOM 417 CE LYS A 26 42.804 4.752 5.361 1.00 0.00 C ATOM 418 NZ LYS A 26 42.033 6.022 5.263 1.00 0.00 N ATOM 0 H LYS A 26 40.536 -1.007 4.336 1.00 0.00 H new ATOM 0 HA LYS A 26 43.169 -0.104 3.940 1.00 0.00 H new ATOM 0 HB2 LYS A 26 41.053 1.284 3.985 1.00 0.00 H new ATOM 0 HB3 LYS A 26 40.964 1.047 5.719 1.00 0.00 H new ATOM 0 HG2 LYS A 26 43.272 2.073 5.942 1.00 0.00 H new ATOM 0 HG3 LYS A 26 43.277 2.377 4.216 1.00 0.00 H new ATOM 0 HD2 LYS A 26 41.116 3.706 4.507 1.00 0.00 H new ATOM 0 HD3 LYS A 26 41.276 3.501 6.241 1.00 0.00 H new ATOM 0 HE2 LYS A 26 43.375 4.731 6.290 1.00 0.00 H new ATOM 0 HE3 LYS A 26 43.522 4.686 4.544 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 42.688 6.829 5.298 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 41.507 6.041 4.366 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 41.364 6.084 6.057 1.00 0.00 H new ATOM 432 N ILE A 27 42.428 -0.990 7.029 1.00 0.00 N ATOM 433 CA ILE A 27 43.021 -1.302 8.327 1.00 0.00 C ATOM 434 C ILE A 27 44.003 -2.467 8.221 1.00 0.00 C ATOM 435 O ILE A 27 45.114 -2.400 8.746 1.00 0.00 O ATOM 436 CB ILE A 27 41.923 -1.637 9.347 1.00 0.00 C ATOM 437 CG1 ILE A 27 40.885 -0.505 9.422 1.00 0.00 C ATOM 438 CG2 ILE A 27 42.541 -1.847 10.733 1.00 0.00 C ATOM 439 CD1 ILE A 27 41.537 0.830 9.805 1.00 0.00 C ATOM 0 H ILE A 27 41.428 -1.179 6.960 1.00 0.00 H new ATOM 0 HA ILE A 27 43.569 -0.422 8.664 1.00 0.00 H new ATOM 0 HB ILE A 27 41.427 -2.552 9.023 1.00 0.00 H new ATOM 0 HG12 ILE A 27 40.385 -0.404 8.459 1.00 0.00 H new ATOM 0 HG13 ILE A 27 40.119 -0.760 10.154 1.00 0.00 H new ATOM 0 HG21 ILE A 27 41.755 -2.084 11.450 1.00 0.00 H new ATOM 0 HG22 ILE A 27 43.255 -2.670 10.692 1.00 0.00 H new ATOM 0 HG23 ILE A 27 43.054 -0.937 11.045 1.00 0.00 H new ATOM 0 HD11 ILE A 27 40.775 1.608 9.849 1.00 0.00 H new ATOM 0 HD12 ILE A 27 42.015 0.735 10.780 1.00 0.00 H new ATOM 0 HD13 ILE A 27 42.285 1.097 9.059 1.00 0.00 H new ATOM 451 N LEU A 28 43.593 -3.533 7.541 1.00 0.00 N ATOM 452 CA LEU A 28 44.421 -4.732 7.450 1.00 0.00 C ATOM 453 C LEU A 28 45.762 -4.427 6.791 1.00 0.00 C ATOM 454 O LEU A 28 46.799 -4.943 7.208 1.00 0.00 O ATOM 455 CB LEU A 28 43.692 -5.811 6.646 1.00 0.00 C ATOM 456 CG LEU A 28 42.392 -6.199 7.354 1.00 0.00 C ATOM 457 CD1 LEU A 28 41.586 -7.140 6.458 1.00 0.00 C ATOM 458 CD2 LEU A 28 42.718 -6.911 8.669 1.00 0.00 C ATOM 0 H LEU A 28 42.701 -3.592 7.049 1.00 0.00 H new ATOM 0 HA LEU A 28 44.607 -5.090 8.463 1.00 0.00 H new ATOM 0 HB2 LEU A 28 43.475 -5.445 5.643 1.00 0.00 H new ATOM 0 HB3 LEU A 28 44.331 -6.687 6.534 1.00 0.00 H new ATOM 0 HG LEU A 28 41.810 -5.300 7.560 1.00 0.00 H new ATOM 0 HD11 LEU A 28 40.660 -7.417 6.961 1.00 0.00 H new ATOM 0 HD12 LEU A 28 41.353 -6.638 5.519 1.00 0.00 H new ATOM 0 HD13 LEU A 28 42.170 -8.037 6.254 1.00 0.00 H new ATOM 0 HD21 LEU A 28 41.792 -7.187 9.173 1.00 0.00 H new ATOM 0 HD22 LEU A 28 43.300 -7.809 8.462 1.00 0.00 H new ATOM 0 HD23 LEU A 28 43.295 -6.245 9.310 1.00 0.00 H new ATOM 470 N ALA A 29 45.737 -3.589 5.763 1.00 0.00 N ATOM 471 CA ALA A 29 46.955 -3.254 5.034 1.00 0.00 C ATOM 472 C ALA A 29 47.962 -2.553 5.940 1.00 0.00 C ATOM 473 O ALA A 29 49.139 -2.915 5.969 1.00 0.00 O ATOM 474 CB ALA A 29 46.620 -2.349 3.847 1.00 0.00 C ATOM 0 H ALA A 29 44.894 -3.131 5.416 1.00 0.00 H new ATOM 0 HA ALA A 29 47.400 -4.182 4.675 1.00 0.00 H new ATOM 0 HB1 ALA A 29 47.535 -2.103 3.307 1.00 0.00 H new ATOM 0 HB2 ALA A 29 45.932 -2.866 3.178 1.00 0.00 H new ATOM 0 HB3 ALA A 29 46.154 -1.432 4.209 1.00 0.00 H new ATOM 480 N ALA A 30 47.499 -1.548 6.679 1.00 0.00 N ATOM 481 CA ALA A 30 48.376 -0.796 7.577 1.00 0.00 C ATOM 482 C ALA A 30 49.618 -0.280 6.847 1.00 0.00 C ATOM 483 O ALA A 30 50.702 -0.195 7.425 1.00 0.00 O ATOM 484 CB ALA A 30 48.802 -1.687 8.747 1.00 0.00 C ATOM 0 H ALA A 30 46.528 -1.236 6.675 1.00 0.00 H new ATOM 0 HA ALA A 30 47.819 0.065 7.948 1.00 0.00 H new ATOM 0 HB1 ALA A 30 49.455 -1.124 9.414 1.00 0.00 H new ATOM 0 HB2 ALA A 30 47.919 -2.015 9.295 1.00 0.00 H new ATOM 0 HB3 ALA A 30 49.336 -2.557 8.366 1.00 0.00 H new ATOM 490 N SER A 31 49.453 0.086 5.578 1.00 0.00 N ATOM 491 CA SER A 31 50.584 0.518 4.765 1.00 0.00 C ATOM 492 C SER A 31 51.330 1.674 5.427 1.00 0.00 C ATOM 493 O SER A 31 52.559 1.725 5.398 1.00 0.00 O ATOM 494 CB SER A 31 50.096 0.952 3.383 1.00 0.00 C ATOM 495 OG SER A 31 49.348 -0.106 2.799 1.00 0.00 O ATOM 0 H SER A 31 48.555 0.092 5.095 1.00 0.00 H new ATOM 0 HA SER A 31 51.269 -0.324 4.667 1.00 0.00 H new ATOM 0 HB2 SER A 31 49.479 1.847 3.466 1.00 0.00 H new ATOM 0 HB3 SER A 31 50.944 1.207 2.748 1.00 0.00 H new ATOM 0 HG SER A 31 49.031 0.168 1.913 1.00 0.00 H new ATOM 501 N ALA A 32 50.587 2.582 6.051 1.00 0.00 N ATOM 502 CA ALA A 32 51.199 3.756 6.666 1.00 0.00 C ATOM 503 C ALA A 32 52.186 3.350 7.757 1.00 0.00 C ATOM 504 O ALA A 32 53.345 3.763 7.740 1.00 0.00 O ATOM 505 CB ALA A 32 50.115 4.653 7.267 1.00 0.00 C ATOM 0 H ALA A 32 49.573 2.530 6.144 1.00 0.00 H new ATOM 0 HA ALA A 32 51.741 4.301 5.893 1.00 0.00 H new ATOM 0 HB1 ALA A 32 50.578 5.527 7.724 1.00 0.00 H new ATOM 0 HB2 ALA A 32 49.431 4.974 6.481 1.00 0.00 H new ATOM 0 HB3 ALA A 32 49.562 4.098 8.024 1.00 0.00 H new ATOM 511 N LEU A 33 51.732 2.521 8.691 1.00 0.00 N ATOM 512 CA LEU A 33 52.573 2.122 9.814 1.00 0.00 C ATOM 513 C LEU A 33 53.829 1.400 9.332 1.00 0.00 C ATOM 514 O LEU A 33 54.915 1.599 9.875 1.00 0.00 O ATOM 515 CB LEU A 33 51.784 1.208 10.754 1.00 0.00 C ATOM 516 CG LEU A 33 52.610 0.916 12.008 1.00 0.00 C ATOM 517 CD1 LEU A 33 52.703 2.180 12.865 1.00 0.00 C ATOM 518 CD2 LEU A 33 51.934 -0.195 12.815 1.00 0.00 C ATOM 0 H LEU A 33 50.796 2.116 8.694 1.00 0.00 H new ATOM 0 HA LEU A 33 52.878 3.023 10.347 1.00 0.00 H new ATOM 0 HB2 LEU A 33 50.842 1.681 11.030 1.00 0.00 H new ATOM 0 HB3 LEU A 33 51.536 0.276 10.246 1.00 0.00 H new ATOM 0 HG LEU A 33 53.612 0.599 11.717 1.00 0.00 H new ATOM 0 HD11 LEU A 33 53.292 1.971 13.758 1.00 0.00 H new ATOM 0 HD12 LEU A 33 53.182 2.974 12.292 1.00 0.00 H new ATOM 0 HD13 LEU A 33 51.701 2.497 13.156 1.00 0.00 H new ATOM 0 HD21 LEU A 33 52.521 -0.404 13.709 1.00 0.00 H new ATOM 0 HD22 LEU A 33 50.933 0.124 13.105 1.00 0.00 H new ATOM 0 HD23 LEU A 33 51.866 -1.097 12.206 1.00 0.00 H new ATOM 530 N TRP A 34 53.674 0.562 8.312 1.00 0.00 N ATOM 531 CA TRP A 34 54.795 -0.222 7.804 1.00 0.00 C ATOM 532 C TRP A 34 55.885 0.676 7.228 1.00 0.00 C ATOM 533 O TRP A 34 57.070 0.475 7.493 1.00 0.00 O ATOM 534 CB TRP A 34 54.305 -1.185 6.721 1.00 0.00 C ATOM 535 CG TRP A 34 55.339 -2.179 6.298 1.00 0.00 C ATOM 536 CD1 TRP A 34 56.089 -2.092 5.176 1.00 0.00 C ATOM 537 CD2 TRP A 34 55.749 -3.406 6.969 1.00 0.00 C ATOM 538 NE1 TRP A 34 56.932 -3.185 5.114 1.00 0.00 N ATOM 539 CE2 TRP A 34 56.761 -4.025 6.197 1.00 0.00 C ATOM 540 CE3 TRP A 34 55.346 -4.036 8.160 1.00 0.00 C ATOM 541 CZ2 TRP A 34 57.353 -5.227 6.593 1.00 0.00 C ATOM 542 CZ3 TRP A 34 55.937 -5.244 8.561 1.00 0.00 C ATOM 543 CH2 TRP A 34 56.937 -5.839 7.781 1.00 0.00 C ATOM 0 H TRP A 34 52.791 0.409 7.824 1.00 0.00 H new ATOM 0 HA TRP A 34 55.218 -0.783 8.637 1.00 0.00 H new ATOM 0 HB2 TRP A 34 53.428 -1.718 7.089 1.00 0.00 H new ATOM 0 HB3 TRP A 34 53.987 -0.610 5.851 1.00 0.00 H new ATOM 0 HD1 TRP A 34 56.037 -1.297 4.447 1.00 0.00 H new ATOM 0 HE1 TRP A 34 57.599 -3.351 4.361 1.00 0.00 H new ATOM 0 HE3 TRP A 34 54.576 -3.587 8.770 1.00 0.00 H new ATOM 0 HZ2 TRP A 34 58.125 -5.680 5.988 1.00 0.00 H new ATOM 0 HZ3 TRP A 34 55.619 -5.718 9.478 1.00 0.00 H new ATOM 0 HH2 TRP A 34 57.387 -6.769 8.096 1.00 0.00 H new ATOM 554 N ALA A 35 55.478 1.664 6.439 1.00 0.00 N ATOM 555 CA ALA A 35 56.435 2.547 5.780 1.00 0.00 C ATOM 556 C ALA A 35 57.217 3.370 6.799 1.00 0.00 C ATOM 557 O ALA A 35 58.437 3.500 6.699 1.00 0.00 O ATOM 558 CB ALA A 35 55.701 3.486 4.821 1.00 0.00 C ATOM 0 H ALA A 35 54.500 1.873 6.241 1.00 0.00 H new ATOM 0 HA ALA A 35 57.139 1.928 5.224 1.00 0.00 H new ATOM 0 HB1 ALA A 35 56.421 4.142 4.332 1.00 0.00 H new ATOM 0 HB2 ALA A 35 55.176 2.899 4.068 1.00 0.00 H new ATOM 0 HB3 ALA A 35 54.983 4.087 5.379 1.00 0.00 H new ATOM 564 N ALA A 36 56.510 3.925 7.777 1.00 0.00 N ATOM 565 CA ALA A 36 57.153 4.747 8.797 1.00 0.00 C ATOM 566 C ALA A 36 58.159 3.928 9.600 1.00 0.00 C ATOM 567 O ALA A 36 59.244 4.408 9.928 1.00 0.00 O ATOM 568 CB ALA A 36 56.099 5.328 9.740 1.00 0.00 C ATOM 0 H ALA A 36 55.501 3.823 7.886 1.00 0.00 H new ATOM 0 HA ALA A 36 57.683 5.558 8.297 1.00 0.00 H new ATOM 0 HB1 ALA A 36 56.587 5.940 10.498 1.00 0.00 H new ATOM 0 HB2 ALA A 36 55.401 5.943 9.171 1.00 0.00 H new ATOM 0 HB3 ALA A 36 55.556 4.516 10.224 1.00 0.00 H new ATOM 574 N ALA A 37 57.792 2.690 9.916 1.00 0.00 N ATOM 575 CA ALA A 37 58.669 1.816 10.690 1.00 0.00 C ATOM 576 C ALA A 37 59.918 1.434 9.896 1.00 0.00 C ATOM 577 O ALA A 37 61.004 1.310 10.460 1.00 0.00 O ATOM 578 CB ALA A 37 57.914 0.548 11.091 1.00 0.00 C ATOM 0 H ALA A 37 56.901 2.271 9.651 1.00 0.00 H new ATOM 0 HA ALA A 37 58.983 2.360 11.581 1.00 0.00 H new ATOM 0 HB1 ALA A 37 58.573 -0.101 11.668 1.00 0.00 H new ATOM 0 HB2 ALA A 37 57.048 0.816 11.696 1.00 0.00 H new ATOM 0 HB3 ALA A 37 57.582 0.023 10.195 1.00 0.00 H new ATOM 584 N TRP A 38 59.759 1.250 8.588 1.00 0.00 N ATOM 585 CA TRP A 38 60.868 0.812 7.747 1.00 0.00 C ATOM 586 C TRP A 38 62.056 1.763 7.867 1.00 0.00 C ATOM 587 O TRP A 38 63.200 1.323 7.981 1.00 0.00 O ATOM 588 CB TRP A 38 60.412 0.737 6.290 1.00 0.00 C ATOM 589 CG TRP A 38 61.411 0.090 5.385 1.00 0.00 C ATOM 590 CD1 TRP A 38 62.058 0.709 4.372 1.00 0.00 C ATOM 591 CD2 TRP A 38 61.888 -1.288 5.393 1.00 0.00 C ATOM 592 NE1 TRP A 38 62.901 -0.197 3.757 1.00 0.00 N ATOM 593 CE2 TRP A 38 62.833 -1.442 4.349 1.00 0.00 C ATOM 594 CE3 TRP A 38 61.597 -2.406 6.194 1.00 0.00 C ATOM 595 CZ2 TRP A 38 63.466 -2.665 4.111 1.00 0.00 C ATOM 596 CZ3 TRP A 38 62.231 -3.635 5.957 1.00 0.00 C ATOM 597 CH2 TRP A 38 63.163 -3.765 4.920 1.00 0.00 C ATOM 0 H TRP A 38 58.880 1.396 8.091 1.00 0.00 H new ATOM 0 HA TRP A 38 61.184 -0.175 8.084 1.00 0.00 H new ATOM 0 HB2 TRP A 38 59.475 0.183 6.239 1.00 0.00 H new ATOM 0 HB3 TRP A 38 60.206 1.745 5.930 1.00 0.00 H new ATOM 0 HD1 TRP A 38 61.936 1.744 4.089 1.00 0.00 H new ATOM 0 HE1 TRP A 38 63.500 0.027 2.963 1.00 0.00 H new ATOM 0 HE3 TRP A 38 60.880 -2.318 6.997 1.00 0.00 H new ATOM 0 HZ2 TRP A 38 64.183 -2.760 3.309 1.00 0.00 H new ATOM 0 HZ3 TRP A 38 61.999 -4.487 6.579 1.00 0.00 H new ATOM 0 HH2 TRP A 38 63.648 -4.714 4.745 1.00 0.00 H new ATOM 608 N HIS A 39 61.784 3.065 7.839 1.00 0.00 N ATOM 609 CA HIS A 39 62.840 4.067 7.972 1.00 0.00 C ATOM 610 C HIS A 39 62.508 5.060 9.080 1.00 0.00 C ATOM 611 O HIS A 39 61.373 5.523 9.193 1.00 0.00 O ATOM 612 CB HIS A 39 63.015 4.823 6.653 1.00 0.00 C ATOM 613 CG HIS A 39 63.661 4.003 5.570 1.00 0.00 C ATOM 614 ND1 HIS A 39 64.815 3.258 5.547 1.00 0.00 N flip ATOM 615 CD2 HIS A 39 63.113 3.889 4.302 1.00 0.00 C flip ATOM 616 CE1 HIS A 39 64.982 2.692 4.285 1.00 0.00 C flip ATOM 617 NE2 HIS A 39 63.929 3.104 3.576 1.00 0.00 N flip ATOM 0 H HIS A 39 60.846 3.451 7.726 1.00 0.00 H new ATOM 0 HA HIS A 39 63.766 3.551 8.226 1.00 0.00 H new ATOM 0 HB2 HIS A 39 62.039 5.163 6.307 1.00 0.00 H new ATOM 0 HB3 HIS A 39 63.618 5.713 6.831 1.00 0.00 H new ATOM 0 HD2 HIS A 39 62.197 4.347 3.959 1.00 0.00 H new ATOM 0 HE1 HIS A 39 65.790 2.057 3.952 1.00 0.00 H new ATOM 0 HE2 HIS A 39 63.763 2.854 2.601 1.00 0.00 H new ATOM 625 N GLY A 40 63.507 5.387 9.894 1.00 0.00 N ATOM 626 CA GLY A 40 63.322 6.370 10.955 1.00 0.00 C ATOM 627 C GLY A 40 63.677 7.768 10.460 1.00 0.00 C ATOM 628 O GLY A 40 64.312 7.922 9.417 1.00 0.00 O ATOM 0 H GLY A 40 64.445 4.990 9.840 1.00 0.00 H new ATOM 0 HA2 GLY A 40 62.288 6.352 11.299 1.00 0.00 H new ATOM 0 HA3 GLY A 40 63.947 6.112 11.810 1.00 0.00 H new ATOM 632 N GLN A 41 63.265 8.785 11.213 1.00 0.00 N ATOM 633 CA GLN A 41 63.554 10.168 10.842 1.00 0.00 C ATOM 634 C GLN A 41 63.066 10.469 9.427 1.00 0.00 C ATOM 635 O GLN A 41 63.767 10.204 8.450 1.00 0.00 O ATOM 636 CB GLN A 41 65.059 10.429 10.932 1.00 0.00 C ATOM 637 CG GLN A 41 65.514 10.294 12.388 1.00 0.00 C ATOM 638 CD GLN A 41 67.028 10.464 12.495 1.00 0.00 C ATOM 639 OE1 GLN A 41 67.748 10.345 11.502 1.00 0.00 O ATOM 640 NE2 GLN A 41 67.559 10.739 13.656 1.00 0.00 N ATOM 0 H GLN A 41 62.734 8.679 12.077 1.00 0.00 H new ATOM 0 HA GLN A 41 63.027 10.823 11.536 1.00 0.00 H new ATOM 0 HB2 GLN A 41 65.600 9.721 10.304 1.00 0.00 H new ATOM 0 HB3 GLN A 41 65.289 11.427 10.559 1.00 0.00 H new ATOM 0 HG2 GLN A 41 65.014 11.043 13.002 1.00 0.00 H new ATOM 0 HG3 GLN A 41 65.224 9.318 12.777 1.00 0.00 H new ATOM 0 HE21 GLN A 41 66.964 10.838 14.478 1.00 0.00 H new ATOM 0 HE22 GLN A 41 68.569 10.855 13.740 1.00 0.00 H new ATOM 649 N LYS A 42 61.863 11.024 9.325 1.00 0.00 N ATOM 650 CA LYS A 42 61.283 11.330 8.021 1.00 0.00 C ATOM 651 C LYS A 42 62.209 12.252 7.222 1.00 0.00 C ATOM 652 O LYS A 42 62.985 13.002 7.816 1.00 0.00 O ATOM 653 CB LYS A 42 59.915 12.002 8.191 1.00 0.00 C ATOM 654 CG LYS A 42 60.038 13.322 8.980 1.00 0.00 C ATOM 655 CD LYS A 42 59.535 13.154 10.421 1.00 0.00 C ATOM 656 CE LYS A 42 58.019 13.350 10.466 1.00 0.00 C ATOM 657 NZ LYS A 42 57.588 13.580 11.874 1.00 0.00 N ATOM 0 H LYS A 42 61.275 11.270 10.121 1.00 0.00 H new ATOM 0 HA LYS A 42 61.159 10.394 7.477 1.00 0.00 H new ATOM 0 HB2 LYS A 42 59.479 12.200 7.212 1.00 0.00 H new ATOM 0 HB3 LYS A 42 59.236 11.326 8.711 1.00 0.00 H new ATOM 0 HG2 LYS A 42 61.078 13.647 8.990 1.00 0.00 H new ATOM 0 HG3 LYS A 42 59.465 14.103 8.480 1.00 0.00 H new ATOM 0 HD2 LYS A 42 59.794 12.163 10.793 1.00 0.00 H new ATOM 0 HD3 LYS A 42 60.024 13.877 11.073 1.00 0.00 H new ATOM 0 HE2 LYS A 42 57.733 14.198 9.844 1.00 0.00 H new ATOM 0 HE3 LYS A 42 57.516 12.473 10.059 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 56.557 13.713 11.904 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 57.848 12.758 12.455 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 58.058 14.430 12.246 1.00 0.00 H new ATOM 671 N PRO A 43 62.152 12.222 5.905 1.00 0.00 N ATOM 672 CA PRO A 43 63.039 13.086 5.068 1.00 0.00 C ATOM 673 C PRO A 43 62.593 14.549 5.041 1.00 0.00 C ATOM 674 O PRO A 43 63.402 15.444 4.799 1.00 0.00 O ATOM 675 CB PRO A 43 62.947 12.467 3.673 1.00 0.00 C ATOM 676 CG PRO A 43 61.605 11.822 3.621 1.00 0.00 C ATOM 677 CD PRO A 43 61.266 11.399 5.051 1.00 0.00 C ATOM 0 HA PRO A 43 64.054 13.114 5.465 1.00 0.00 H new ATOM 0 HB2 PRO A 43 63.050 13.226 2.898 1.00 0.00 H new ATOM 0 HB3 PRO A 43 63.741 11.738 3.512 1.00 0.00 H new ATOM 0 HG2 PRO A 43 60.857 12.515 3.235 1.00 0.00 H new ATOM 0 HG3 PRO A 43 61.615 10.960 2.954 1.00 0.00 H new ATOM 0 HD2 PRO A 43 60.216 11.580 5.279 1.00 0.00 H new ATOM 0 HD3 PRO A 43 61.446 10.335 5.203 1.00 0.00 H new ATOM 685 N GLY A 44 61.307 14.790 5.288 1.00 0.00 N ATOM 686 CA GLY A 44 60.775 16.149 5.277 1.00 0.00 C ATOM 687 C GLY A 44 61.567 17.071 6.202 1.00 0.00 C ATOM 688 O GLY A 44 61.754 18.250 5.903 1.00 0.00 O ATOM 0 H GLY A 44 60.619 14.067 5.497 1.00 0.00 H new ATOM 0 HA2 GLY A 44 60.801 16.542 4.261 1.00 0.00 H new ATOM 0 HA3 GLY A 44 59.730 16.134 5.586 1.00 0.00 H new ATOM 692 N THR A 45 62.033 16.529 7.327 1.00 0.00 N ATOM 693 CA THR A 45 62.817 17.307 8.282 1.00 0.00 C ATOM 694 C THR A 45 64.193 16.678 8.475 1.00 0.00 C ATOM 695 O THR A 45 64.322 15.456 8.554 1.00 0.00 O ATOM 696 CB THR A 45 62.088 17.365 9.627 1.00 0.00 C ATOM 697 OG1 THR A 45 60.769 17.853 9.426 1.00 0.00 O ATOM 698 CG2 THR A 45 62.839 18.299 10.579 1.00 0.00 C ATOM 0 H THR A 45 61.881 15.557 7.598 1.00 0.00 H new ATOM 0 HA THR A 45 62.940 18.317 7.891 1.00 0.00 H new ATOM 0 HB THR A 45 62.046 16.366 10.061 1.00 0.00 H new ATOM 0 HG1 THR A 45 60.299 17.890 10.285 1.00 0.00 H new ATOM 0 HG21 THR A 45 62.318 18.339 11.536 1.00 0.00 H new ATOM 0 HG22 THR A 45 63.851 17.925 10.732 1.00 0.00 H new ATOM 0 HG23 THR A 45 62.883 19.299 10.148 1.00 0.00 H new ATOM 706 N HIS A 46 65.218 17.520 8.550 1.00 0.00 N ATOM 707 CA HIS A 46 66.582 17.034 8.729 1.00 0.00 C ATOM 708 C HIS A 46 66.959 17.026 10.206 1.00 0.00 C ATOM 709 O HIS A 46 66.982 15.953 10.786 1.00 0.00 O ATOM 710 CB HIS A 46 67.558 17.921 7.955 1.00 0.00 C ATOM 711 CG HIS A 46 67.370 17.859 6.463 1.00 0.00 C ATOM 712 ND1 HIS A 46 67.884 18.825 5.613 1.00 0.00 N ATOM 713 CD2 HIS A 46 66.725 16.954 5.655 1.00 0.00 C ATOM 714 CE1 HIS A 46 67.545 18.483 4.357 1.00 0.00 C ATOM 715 NE2 HIS A 46 66.838 17.351 4.326 1.00 0.00 N ATOM 716 OXT HIS A 46 67.220 18.093 10.736 1.00 0.00 O ATOM 0 H HIS A 46 65.132 18.535 8.490 1.00 0.00 H new ATOM 0 HA HIS A 46 66.637 16.015 8.347 1.00 0.00 H new ATOM 0 HB2 HIS A 46 67.440 18.953 8.286 1.00 0.00 H new ATOM 0 HB3 HIS A 46 68.578 17.623 8.198 1.00 0.00 H new ATOM 0 HD2 HIS A 46 66.209 16.070 5.999 1.00 0.00 H new ATOM 0 HE1 HIS A 46 67.812 19.055 3.480 1.00 0.00 H new ATOM 0 HE2 HIS A 46 66.461 16.878 3.504 1.00 0.00 H new TER 724 HIS A 46