USER MOD reduce.3.24.130724 H: found=0, std=0, add=329, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 329 hydrogens (3 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 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 11 THR OG1 : rot 73:sc= -1.32 USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 17 GLN : amide:sc= -0.231 K(o=-0.23,f=-2.4!) USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 35 THR OG1 : rot -75:sc= -1.16 USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 30.897 -1.713 2.292 1.00 0.00 C HETATM 2 O ACE A 1 29.776 -1.970 2.683 1.00 0.00 O HETATM 3 CH3 ACE A 1 31.129 -0.796 1.090 1.00 0.00 C HETATM 0 H1 ACE A 1 31.720 0.066 1.399 1.00 0.00 H new HETATM 0 H2 ACE A 1 31.664 -1.343 0.313 1.00 0.00 H new HETATM 0 H3 ACE A 1 30.169 -0.458 0.700 1.00 0.00 H new ATOM 7 N ARG A 2 31.950 -2.210 2.882 1.00 0.00 N ATOM 8 CA ARG A 2 31.790 -3.109 4.059 1.00 0.00 C ATOM 9 C ARG A 2 31.529 -2.268 5.310 1.00 0.00 C ATOM 10 O ARG A 2 31.706 -1.066 5.310 1.00 0.00 O ATOM 11 CB ARG A 2 33.066 -3.932 4.250 1.00 0.00 C ATOM 12 CG ARG A 2 33.619 -4.340 2.883 1.00 0.00 C ATOM 13 CD ARG A 2 33.912 -5.842 2.878 1.00 0.00 C ATOM 14 NE ARG A 2 35.352 -6.067 2.567 1.00 0.00 N ATOM 15 CZ ARG A 2 36.189 -6.357 3.526 1.00 0.00 C ATOM 16 NH1 ARG A 2 36.031 -5.832 4.710 1.00 0.00 N ATOM 17 NH2 ARG A 2 37.181 -7.174 3.302 1.00 0.00 N ATOM 0 H ARG A 2 32.914 -2.032 2.599 1.00 0.00 H new ATOM 0 HA ARG A 2 30.948 -3.781 3.892 1.00 0.00 H new ATOM 0 HB2 ARG A 2 33.809 -3.350 4.796 1.00 0.00 H new ATOM 0 HB3 ARG A 2 32.854 -4.818 4.848 1.00 0.00 H new ATOM 0 HG2 ARG A 2 32.900 -4.096 2.101 1.00 0.00 H new ATOM 0 HG3 ARG A 2 34.529 -3.781 2.665 1.00 0.00 H new ATOM 0 HD2 ARG A 2 33.667 -6.274 3.848 1.00 0.00 H new ATOM 0 HD3 ARG A 2 33.287 -6.343 2.139 1.00 0.00 H new ATOM 0 HE ARG A 2 35.684 -5.994 1.605 1.00 0.00 H new ATOM 0 HH11 ARG A 2 35.254 -5.195 4.886 1.00 0.00 H new ATOM 0 HH12 ARG A 2 36.685 -6.058 5.460 1.00 0.00 H new ATOM 0 HH21 ARG A 2 37.303 -7.587 2.377 1.00 0.00 H new ATOM 0 HH22 ARG A 2 37.835 -7.400 4.052 1.00 0.00 H new ATOM 31 N TYR A 3 31.105 -2.891 6.376 1.00 0.00 N ATOM 32 CA TYR A 3 30.828 -2.131 7.628 1.00 0.00 C ATOM 33 C TYR A 3 30.042 -0.857 7.298 1.00 0.00 C ATOM 34 O TYR A 3 30.508 0.237 7.547 1.00 0.00 O ATOM 35 CB TYR A 3 32.151 -1.749 8.296 1.00 0.00 C ATOM 36 CG TYR A 3 32.700 -2.938 9.048 1.00 0.00 C ATOM 37 CD1 TYR A 3 32.787 -4.186 8.420 1.00 0.00 C ATOM 38 CD2 TYR A 3 33.125 -2.791 10.375 1.00 0.00 C ATOM 39 CE1 TYR A 3 33.298 -5.287 9.119 1.00 0.00 C ATOM 40 CE2 TYR A 3 33.636 -3.892 11.073 1.00 0.00 C ATOM 41 CZ TYR A 3 33.722 -5.140 10.445 1.00 0.00 C ATOM 42 OH TYR A 3 34.226 -6.225 11.133 1.00 0.00 O ATOM 0 H TYR A 3 30.938 -3.896 6.434 1.00 0.00 H new ATOM 0 HA TYR A 3 30.241 -2.754 8.303 1.00 0.00 H new ATOM 0 HB2 TYR A 3 32.868 -1.419 7.544 1.00 0.00 H new ATOM 0 HB3 TYR A 3 31.997 -0.913 8.979 1.00 0.00 H new ATOM 0 HD1 TYR A 3 32.460 -4.300 7.397 1.00 0.00 H new ATOM 0 HD2 TYR A 3 33.058 -1.828 10.860 1.00 0.00 H new ATOM 0 HE1 TYR A 3 33.365 -6.250 8.635 1.00 0.00 H new ATOM 0 HE2 TYR A 3 33.964 -3.778 12.096 1.00 0.00 H new ATOM 0 HH TYR A 3 34.475 -5.950 12.040 1.00 0.00 H new ATOM 52 N PRO A 4 28.871 -1.041 6.746 1.00 0.00 N ATOM 53 CA PRO A 4 27.913 0.036 6.330 1.00 0.00 C ATOM 54 C PRO A 4 26.968 0.382 7.486 1.00 0.00 C ATOM 55 O PRO A 4 26.812 1.530 7.853 1.00 0.00 O ATOM 56 CB PRO A 4 27.126 -0.558 5.172 1.00 0.00 C ATOM 57 CG PRO A 4 27.186 -2.065 5.336 1.00 0.00 C ATOM 58 CD PRO A 4 28.237 -2.362 6.408 1.00 0.00 C ATOM 0 HA PRO A 4 28.428 0.954 6.049 1.00 0.00 H new ATOM 0 HB2 PRO A 4 26.094 -0.208 5.185 1.00 0.00 H new ATOM 0 HB3 PRO A 4 27.554 -0.255 4.217 1.00 0.00 H new ATOM 0 HG2 PRO A 4 26.213 -2.459 5.631 1.00 0.00 H new ATOM 0 HG3 PRO A 4 27.451 -2.544 4.394 1.00 0.00 H new ATOM 0 HD2 PRO A 4 27.779 -2.812 7.289 1.00 0.00 H new ATOM 0 HD3 PRO A 4 28.981 -3.069 6.040 1.00 0.00 H new ATOM 66 N TYR A 5 26.332 -0.604 8.054 1.00 0.00 N ATOM 67 CA TYR A 5 25.389 -0.344 9.180 1.00 0.00 C ATOM 68 C TYR A 5 26.025 0.618 10.187 1.00 0.00 C ATOM 69 O TYR A 5 25.357 1.447 10.772 1.00 0.00 O ATOM 70 CB TYR A 5 25.064 -1.666 9.879 1.00 0.00 C ATOM 71 CG TYR A 5 23.698 -1.582 10.519 1.00 0.00 C ATOM 72 CD1 TYR A 5 22.547 -1.635 9.723 1.00 0.00 C ATOM 73 CD2 TYR A 5 23.583 -1.454 11.908 1.00 0.00 C ATOM 74 CE1 TYR A 5 21.281 -1.559 10.317 1.00 0.00 C ATOM 75 CE2 TYR A 5 22.317 -1.378 12.502 1.00 0.00 C ATOM 76 CZ TYR A 5 21.166 -1.430 11.707 1.00 0.00 C ATOM 77 OH TYR A 5 19.919 -1.355 12.293 1.00 0.00 O ATOM 0 H TYR A 5 26.424 -1.584 7.786 1.00 0.00 H new ATOM 0 HA TYR A 5 24.476 0.104 8.787 1.00 0.00 H new ATOM 0 HB2 TYR A 5 25.089 -2.485 9.160 1.00 0.00 H new ATOM 0 HB3 TYR A 5 25.818 -1.883 10.636 1.00 0.00 H new ATOM 0 HD1 TYR A 5 22.636 -1.734 8.651 1.00 0.00 H new ATOM 0 HD2 TYR A 5 24.471 -1.414 12.522 1.00 0.00 H new ATOM 0 HE1 TYR A 5 20.393 -1.600 9.703 1.00 0.00 H new ATOM 0 HE2 TYR A 5 22.229 -1.279 13.574 1.00 0.00 H new ATOM 0 HH TYR A 5 20.019 -1.269 13.264 1.00 0.00 H new ATOM 87 N TYR A 6 27.307 0.509 10.405 1.00 0.00 N ATOM 88 CA TYR A 6 27.974 1.413 11.387 1.00 0.00 C ATOM 89 C TYR A 6 28.467 2.682 10.686 1.00 0.00 C ATOM 90 O TYR A 6 28.282 3.781 11.170 1.00 0.00 O ATOM 91 CB TYR A 6 29.168 0.690 12.016 1.00 0.00 C ATOM 92 CG TYR A 6 29.178 0.932 13.506 1.00 0.00 C ATOM 93 CD1 TYR A 6 29.673 2.138 14.019 1.00 0.00 C ATOM 94 CD2 TYR A 6 28.691 -0.050 14.377 1.00 0.00 C ATOM 95 CE1 TYR A 6 29.682 2.360 15.401 1.00 0.00 C ATOM 96 CE2 TYR A 6 28.699 0.172 15.759 1.00 0.00 C ATOM 97 CZ TYR A 6 29.195 1.377 16.271 1.00 0.00 C ATOM 98 OH TYR A 6 29.204 1.596 17.634 1.00 0.00 O ATOM 0 H TYR A 6 27.921 -0.165 9.947 1.00 0.00 H new ATOM 0 HA TYR A 6 27.256 1.686 12.160 1.00 0.00 H new ATOM 0 HB2 TYR A 6 29.108 -0.379 11.811 1.00 0.00 H new ATOM 0 HB3 TYR A 6 30.097 1.048 11.573 1.00 0.00 H new ATOM 0 HD1 TYR A 6 30.048 2.897 13.348 1.00 0.00 H new ATOM 0 HD2 TYR A 6 28.309 -0.980 13.982 1.00 0.00 H new ATOM 0 HE1 TYR A 6 30.065 3.289 15.796 1.00 0.00 H new ATOM 0 HE2 TYR A 6 28.323 -0.586 16.430 1.00 0.00 H new ATOM 0 HH TYR A 6 28.831 0.815 18.093 1.00 0.00 H new ATOM 108 N LEU A 7 29.104 2.540 9.557 1.00 0.00 N ATOM 109 CA LEU A 7 29.621 3.737 8.836 1.00 0.00 C ATOM 110 C LEU A 7 28.475 4.464 8.124 1.00 0.00 C ATOM 111 O LEU A 7 28.167 5.599 8.428 1.00 0.00 O ATOM 112 CB LEU A 7 30.661 3.295 7.804 1.00 0.00 C ATOM 113 CG LEU A 7 31.499 4.499 7.371 1.00 0.00 C ATOM 114 CD1 LEU A 7 32.977 4.222 7.651 1.00 0.00 C ATOM 115 CD2 LEU A 7 31.301 4.741 5.874 1.00 0.00 C ATOM 0 H LEU A 7 29.289 1.646 9.102 1.00 0.00 H new ATOM 0 HA LEU A 7 30.077 4.416 9.556 1.00 0.00 H new ATOM 0 HB2 LEU A 7 31.305 2.525 8.229 1.00 0.00 H new ATOM 0 HB3 LEU A 7 30.165 2.854 6.939 1.00 0.00 H new ATOM 0 HG LEU A 7 31.184 5.381 7.929 1.00 0.00 H new ATOM 0 HD11 LEU A 7 33.573 5.081 7.342 1.00 0.00 H new ATOM 0 HD12 LEU A 7 33.119 4.047 8.717 1.00 0.00 H new ATOM 0 HD13 LEU A 7 33.294 3.341 7.093 1.00 0.00 H new ATOM 0 HD21 LEU A 7 31.897 5.599 5.562 1.00 0.00 H new ATOM 0 HD22 LEU A 7 31.617 3.858 5.318 1.00 0.00 H new ATOM 0 HD23 LEU A 7 30.248 4.939 5.674 1.00 0.00 H new ATOM 127 N SER A 8 27.850 3.824 7.173 1.00 0.00 N ATOM 128 CA SER A 8 26.733 4.482 6.433 1.00 0.00 C ATOM 129 C SER A 8 25.839 5.247 7.410 1.00 0.00 C ATOM 130 O SER A 8 25.233 6.240 7.062 1.00 0.00 O ATOM 131 CB SER A 8 25.903 3.419 5.711 1.00 0.00 C ATOM 132 OG SER A 8 26.703 2.796 4.715 1.00 0.00 O ATOM 0 H SER A 8 28.065 2.872 6.876 1.00 0.00 H new ATOM 0 HA SER A 8 27.149 5.179 5.706 1.00 0.00 H new ATOM 0 HB2 SER A 8 25.544 2.676 6.423 1.00 0.00 H new ATOM 0 HB3 SER A 8 25.024 3.875 5.255 1.00 0.00 H new ATOM 0 HG SER A 8 26.175 2.113 4.251 1.00 0.00 H new ATOM 138 N ASP A 9 25.748 4.794 8.628 1.00 0.00 N ATOM 139 CA ASP A 9 24.887 5.494 9.623 1.00 0.00 C ATOM 140 C ASP A 9 25.179 6.999 9.602 1.00 0.00 C ATOM 141 O ASP A 9 24.448 7.774 9.017 1.00 0.00 O ATOM 142 CB ASP A 9 25.173 4.938 11.020 1.00 0.00 C ATOM 143 CG ASP A 9 23.874 4.416 11.637 1.00 0.00 C ATOM 144 OD1 ASP A 9 22.870 5.099 11.521 1.00 0.00 O ATOM 145 OD2 ASP A 9 23.906 3.342 12.215 1.00 0.00 O ATOM 0 H ASP A 9 26.233 3.968 8.979 1.00 0.00 H new ATOM 0 HA ASP A 9 23.840 5.331 9.369 1.00 0.00 H new ATOM 0 HB2 ASP A 9 25.908 4.135 10.960 1.00 0.00 H new ATOM 0 HB3 ASP A 9 25.601 5.716 11.652 1.00 0.00 H new ATOM 150 N ILE A 10 26.233 7.419 10.248 1.00 0.00 N ATOM 151 CA ILE A 10 26.565 8.874 10.281 1.00 0.00 C ATOM 152 C ILE A 10 26.875 9.376 8.861 1.00 0.00 C ATOM 153 O ILE A 10 26.641 10.522 8.536 1.00 0.00 O ATOM 154 CB ILE A 10 27.767 9.088 11.230 1.00 0.00 C ATOM 155 CG1 ILE A 10 27.381 10.101 12.310 1.00 0.00 C ATOM 156 CG2 ILE A 10 28.999 9.606 10.473 1.00 0.00 C ATOM 157 CD1 ILE A 10 28.615 10.454 13.143 1.00 0.00 C ATOM 0 H ILE A 10 26.881 6.816 10.756 1.00 0.00 H new ATOM 0 HA ILE A 10 25.716 9.446 10.654 1.00 0.00 H new ATOM 0 HB ILE A 10 28.021 8.127 11.677 1.00 0.00 H new ATOM 0 HG12 ILE A 10 26.970 11.000 11.850 1.00 0.00 H new ATOM 0 HG13 ILE A 10 26.603 9.687 12.951 1.00 0.00 H new ATOM 0 HG21 ILE A 10 29.824 9.745 11.172 1.00 0.00 H new ATOM 0 HG22 ILE A 10 29.288 8.883 9.710 1.00 0.00 H new ATOM 0 HG23 ILE A 10 28.761 10.558 9.999 1.00 0.00 H new ATOM 0 HD11 ILE A 10 28.340 11.176 13.912 1.00 0.00 H new ATOM 0 HD12 ILE A 10 29.006 9.552 13.614 1.00 0.00 H new ATOM 0 HD13 ILE A 10 29.379 10.886 12.497 1.00 0.00 H new ATOM 169 N THR A 11 27.402 8.530 8.019 1.00 0.00 N ATOM 170 CA THR A 11 27.728 8.962 6.632 1.00 0.00 C ATOM 171 C THR A 11 26.524 8.710 5.728 1.00 0.00 C ATOM 172 O THR A 11 26.662 8.378 4.568 1.00 0.00 O ATOM 173 CB THR A 11 28.927 8.163 6.115 1.00 0.00 C ATOM 174 OG1 THR A 11 28.509 6.845 5.788 1.00 0.00 O ATOM 175 CG2 THR A 11 30.008 8.104 7.194 1.00 0.00 C ATOM 0 H THR A 11 27.621 7.557 8.233 1.00 0.00 H new ATOM 0 HA THR A 11 27.972 10.024 6.630 1.00 0.00 H new ATOM 0 HB THR A 11 29.331 8.648 5.227 1.00 0.00 H new ATOM 0 HG1 THR A 11 27.974 6.866 4.967 1.00 0.00 H new ATOM 0 HG21 THR A 11 30.861 7.535 6.824 1.00 0.00 H new ATOM 0 HG22 THR A 11 30.328 9.116 7.444 1.00 0.00 H new ATOM 0 HG23 THR A 11 29.607 7.620 8.084 1.00 0.00 H new ATOM 183 N ASP A 12 25.343 8.858 6.254 1.00 0.00 N ATOM 184 CA ASP A 12 24.127 8.618 5.432 1.00 0.00 C ATOM 185 C ASP A 12 23.862 9.822 4.526 1.00 0.00 C ATOM 186 O ASP A 12 24.081 9.774 3.331 1.00 0.00 O ATOM 187 CB ASP A 12 22.926 8.404 6.356 1.00 0.00 C ATOM 188 CG ASP A 12 22.792 6.915 6.680 1.00 0.00 C ATOM 189 OD1 ASP A 12 23.159 6.111 5.839 1.00 0.00 O ATOM 190 OD2 ASP A 12 22.327 6.604 7.764 1.00 0.00 O ATOM 0 H ASP A 12 25.167 9.135 7.220 1.00 0.00 H new ATOM 0 HA ASP A 12 24.281 7.733 4.814 1.00 0.00 H new ATOM 0 HB2 ASP A 12 23.053 8.977 7.274 1.00 0.00 H new ATOM 0 HB3 ASP A 12 22.016 8.767 5.878 1.00 0.00 H new ATOM 195 N ALA A 13 23.375 10.897 5.082 1.00 0.00 N ATOM 196 CA ALA A 13 23.075 12.096 4.250 1.00 0.00 C ATOM 197 C ALA A 13 24.114 13.196 4.491 1.00 0.00 C ATOM 198 O ALA A 13 24.295 14.076 3.672 1.00 0.00 O ATOM 199 CB ALA A 13 21.684 12.623 4.607 1.00 0.00 C ATOM 0 H ALA A 13 23.172 10.997 6.077 1.00 0.00 H new ATOM 0 HA ALA A 13 23.108 11.811 3.199 1.00 0.00 H new ATOM 0 HB1 ALA A 13 21.461 13.501 4.000 1.00 0.00 H new ATOM 0 HB2 ALA A 13 20.941 11.849 4.413 1.00 0.00 H new ATOM 0 HB3 ALA A 13 21.658 12.895 5.662 1.00 0.00 H new ATOM 205 N PHE A 14 24.789 13.167 5.606 1.00 0.00 N ATOM 206 CA PHE A 14 25.799 14.229 5.888 1.00 0.00 C ATOM 207 C PHE A 14 27.003 14.077 4.953 1.00 0.00 C ATOM 208 O PHE A 14 27.915 14.880 4.972 1.00 0.00 O ATOM 209 CB PHE A 14 26.264 14.123 7.342 1.00 0.00 C ATOM 210 CG PHE A 14 26.017 15.438 8.044 1.00 0.00 C ATOM 211 CD1 PHE A 14 26.841 16.539 7.778 1.00 0.00 C ATOM 212 CD2 PHE A 14 24.963 15.558 8.958 1.00 0.00 C ATOM 213 CE1 PHE A 14 26.610 17.759 8.425 1.00 0.00 C ATOM 214 CE2 PHE A 14 24.733 16.778 9.605 1.00 0.00 C ATOM 215 CZ PHE A 14 25.556 17.878 9.339 1.00 0.00 C ATOM 0 H PHE A 14 24.687 12.458 6.332 1.00 0.00 H new ATOM 0 HA PHE A 14 25.341 15.204 5.721 1.00 0.00 H new ATOM 0 HB2 PHE A 14 25.728 13.321 7.849 1.00 0.00 H new ATOM 0 HB3 PHE A 14 27.324 13.872 7.379 1.00 0.00 H new ATOM 0 HD1 PHE A 14 27.655 16.447 7.074 1.00 0.00 H new ATOM 0 HD2 PHE A 14 24.327 14.709 9.164 1.00 0.00 H new ATOM 0 HE1 PHE A 14 27.245 18.608 8.219 1.00 0.00 H new ATOM 0 HE2 PHE A 14 23.920 16.870 10.310 1.00 0.00 H new ATOM 0 HZ PHE A 14 25.378 18.819 9.839 1.00 0.00 H new ATOM 225 N SER A 15 27.021 13.058 4.136 1.00 0.00 N ATOM 226 CA SER A 15 28.173 12.871 3.212 1.00 0.00 C ATOM 227 C SER A 15 27.705 12.172 1.933 1.00 0.00 C ATOM 228 O SER A 15 27.999 11.013 1.720 1.00 0.00 O ATOM 229 CB SER A 15 29.229 12.012 3.901 1.00 0.00 C ATOM 230 OG SER A 15 30.522 12.512 3.585 1.00 0.00 O ATOM 0 H SER A 15 26.290 12.350 4.070 1.00 0.00 H new ATOM 0 HA SER A 15 28.594 13.843 2.955 1.00 0.00 H new ATOM 0 HB2 SER A 15 29.076 12.024 4.980 1.00 0.00 H new ATOM 0 HB3 SER A 15 29.139 10.975 3.577 1.00 0.00 H new ATOM 0 HG SER A 15 31.202 11.963 4.028 1.00 0.00 H new ATOM 236 N PRO A 16 26.985 12.904 1.124 1.00 0.00 N ATOM 237 CA PRO A 16 26.402 12.470 -0.186 1.00 0.00 C ATOM 238 C PRO A 16 27.361 12.799 -1.334 1.00 0.00 C ATOM 239 O PRO A 16 27.932 11.921 -1.955 1.00 0.00 O ATOM 240 CB PRO A 16 25.121 13.279 -0.329 1.00 0.00 C ATOM 241 CG PRO A 16 25.305 14.529 0.514 1.00 0.00 C ATOM 242 CD PRO A 16 26.584 14.333 1.333 1.00 0.00 C ATOM 0 HA PRO A 16 26.222 11.395 -0.218 1.00 0.00 H new ATOM 0 HB2 PRO A 16 24.940 13.538 -1.372 1.00 0.00 H new ATOM 0 HB3 PRO A 16 24.259 12.705 0.011 1.00 0.00 H new ATOM 0 HG2 PRO A 16 25.384 15.413 -0.119 1.00 0.00 H new ATOM 0 HG3 PRO A 16 24.447 14.682 1.169 1.00 0.00 H new ATOM 0 HD2 PRO A 16 27.369 15.012 1.001 1.00 0.00 H new ATOM 0 HD3 PRO A 16 26.408 14.540 2.389 1.00 0.00 H new ATOM 250 N GLN A 17 27.543 14.060 -1.621 1.00 0.00 N ATOM 251 CA GLN A 17 28.463 14.447 -2.728 1.00 0.00 C ATOM 252 C GLN A 17 29.809 13.766 -2.511 1.00 0.00 C ATOM 253 O GLN A 17 30.300 13.034 -3.350 1.00 0.00 O ATOM 254 CB GLN A 17 28.649 15.965 -2.733 1.00 0.00 C ATOM 255 CG GLN A 17 27.655 16.596 -3.708 1.00 0.00 C ATOM 256 CD GLN A 17 27.006 17.816 -3.055 1.00 0.00 C ATOM 257 OE1 GLN A 17 27.509 18.337 -2.079 1.00 0.00 O ATOM 258 NE2 GLN A 17 25.902 18.298 -3.555 1.00 0.00 N ATOM 0 H GLN A 17 27.095 14.838 -1.137 1.00 0.00 H new ATOM 0 HA GLN A 17 28.043 14.137 -3.685 1.00 0.00 H new ATOM 0 HB2 GLN A 17 28.495 16.364 -1.731 1.00 0.00 H new ATOM 0 HB3 GLN A 17 29.669 16.216 -3.023 1.00 0.00 H new ATOM 0 HG2 GLN A 17 28.165 16.889 -4.625 1.00 0.00 H new ATOM 0 HG3 GLN A 17 26.891 15.870 -3.986 1.00 0.00 H new ATOM 0 HE21 GLN A 17 25.480 17.861 -4.374 1.00 0.00 H new ATOM 0 HE22 GLN A 17 25.461 19.112 -3.127 1.00 0.00 H new ATOM 267 N VAL A 18 30.402 13.992 -1.379 1.00 0.00 N ATOM 268 CA VAL A 18 31.707 13.348 -1.091 1.00 0.00 C ATOM 269 C VAL A 18 31.532 11.835 -1.169 1.00 0.00 C ATOM 270 O VAL A 18 32.420 11.130 -1.569 1.00 0.00 O ATOM 271 CB VAL A 18 32.179 13.742 0.304 1.00 0.00 C ATOM 272 CG1 VAL A 18 33.444 12.957 0.659 1.00 0.00 C ATOM 273 CG2 VAL A 18 32.483 15.242 0.333 1.00 0.00 C ATOM 0 H VAL A 18 30.040 14.595 -0.640 1.00 0.00 H new ATOM 0 HA VAL A 18 32.451 13.673 -1.818 1.00 0.00 H new ATOM 0 HB VAL A 18 31.398 13.514 1.029 1.00 0.00 H new ATOM 0 HG11 VAL A 18 33.780 13.240 1.657 1.00 0.00 H new ATOM 0 HG12 VAL A 18 33.227 11.889 0.639 1.00 0.00 H new ATOM 0 HG13 VAL A 18 34.227 13.182 -0.065 1.00 0.00 H new ATOM 0 HG21 VAL A 18 32.821 15.526 1.330 1.00 0.00 H new ATOM 0 HG22 VAL A 18 33.264 15.469 -0.393 1.00 0.00 H new ATOM 0 HG23 VAL A 18 31.581 15.801 0.083 1.00 0.00 H new ATOM 283 N LEU A 19 30.388 11.323 -0.806 1.00 0.00 N ATOM 284 CA LEU A 19 30.191 9.847 -0.889 1.00 0.00 C ATOM 285 C LEU A 19 30.732 9.356 -2.231 1.00 0.00 C ATOM 286 O LEU A 19 31.404 8.348 -2.315 1.00 0.00 O ATOM 287 CB LEU A 19 28.701 9.520 -0.794 1.00 0.00 C ATOM 288 CG LEU A 19 28.517 8.170 -0.099 1.00 0.00 C ATOM 289 CD1 LEU A 19 28.703 8.341 1.409 1.00 0.00 C ATOM 290 CD2 LEU A 19 27.109 7.640 -0.383 1.00 0.00 C ATOM 0 H LEU A 19 29.590 11.855 -0.459 1.00 0.00 H new ATOM 0 HA LEU A 19 30.718 9.357 -0.070 1.00 0.00 H new ATOM 0 HB2 LEU A 19 28.181 10.301 -0.238 1.00 0.00 H new ATOM 0 HB3 LEU A 19 28.260 9.491 -1.790 1.00 0.00 H new ATOM 0 HG LEU A 19 29.256 7.463 -0.477 1.00 0.00 H new ATOM 0 HD11 LEU A 19 28.572 7.378 1.903 1.00 0.00 H new ATOM 0 HD12 LEU A 19 29.705 8.719 1.611 1.00 0.00 H new ATOM 0 HD13 LEU A 19 27.965 9.048 1.789 1.00 0.00 H new ATOM 0 HD21 LEU A 19 26.976 6.678 0.111 1.00 0.00 H new ATOM 0 HD22 LEU A 19 26.371 8.347 -0.005 1.00 0.00 H new ATOM 0 HD23 LEU A 19 26.977 7.517 -1.458 1.00 0.00 H new ATOM 302 N ALA A 20 30.448 10.073 -3.280 1.00 0.00 N ATOM 303 CA ALA A 20 30.946 9.667 -4.624 1.00 0.00 C ATOM 304 C ALA A 20 32.467 9.809 -4.672 1.00 0.00 C ATOM 305 O ALA A 20 33.175 8.890 -5.023 1.00 0.00 O ATOM 306 CB ALA A 20 30.332 10.580 -5.683 1.00 0.00 C ATOM 0 H ALA A 20 29.890 10.927 -3.266 1.00 0.00 H new ATOM 0 HA ALA A 20 30.668 8.631 -4.815 1.00 0.00 H new ATOM 0 HB1 ALA A 20 30.693 10.288 -6.669 1.00 0.00 H new ATOM 0 HB2 ALA A 20 29.246 10.492 -5.653 1.00 0.00 H new ATOM 0 HB3 ALA A 20 30.618 11.613 -5.483 1.00 0.00 H new ATOM 312 N ALA A 21 32.965 10.961 -4.326 1.00 0.00 N ATOM 313 CA ALA A 21 34.443 11.188 -4.348 1.00 0.00 C ATOM 314 C ALA A 21 35.143 10.087 -3.550 1.00 0.00 C ATOM 315 O ALA A 21 35.962 9.351 -4.062 1.00 0.00 O ATOM 316 CB ALA A 21 34.734 12.551 -3.712 1.00 0.00 C ATOM 0 H ALA A 21 32.411 11.763 -4.026 1.00 0.00 H new ATOM 0 HA ALA A 21 34.810 11.169 -5.374 1.00 0.00 H new ATOM 0 HB1 ALA A 21 35.809 12.734 -3.719 1.00 0.00 H new ATOM 0 HB2 ALA A 21 34.229 13.333 -4.280 1.00 0.00 H new ATOM 0 HB3 ALA A 21 34.372 12.558 -2.684 1.00 0.00 H new ATOM 322 N VAL A 22 34.823 9.983 -2.300 1.00 0.00 N ATOM 323 CA VAL A 22 35.442 8.945 -1.433 1.00 0.00 C ATOM 324 C VAL A 22 35.307 7.569 -2.101 1.00 0.00 C ATOM 325 O VAL A 22 36.212 6.761 -2.053 1.00 0.00 O ATOM 326 CB VAL A 22 34.724 8.950 -0.072 1.00 0.00 C ATOM 327 CG1 VAL A 22 34.849 7.582 0.607 1.00 0.00 C ATOM 328 CG2 VAL A 22 35.357 10.015 0.827 1.00 0.00 C ATOM 0 H VAL A 22 34.146 10.583 -1.829 1.00 0.00 H new ATOM 0 HA VAL A 22 36.501 9.158 -1.287 1.00 0.00 H new ATOM 0 HB VAL A 22 33.668 9.170 -0.232 1.00 0.00 H new ATOM 0 HG11 VAL A 22 34.335 7.605 1.568 1.00 0.00 H new ATOM 0 HG12 VAL A 22 34.399 6.818 -0.027 1.00 0.00 H new ATOM 0 HG13 VAL A 22 35.902 7.349 0.764 1.00 0.00 H new ATOM 0 HG21 VAL A 22 34.852 10.023 1.793 1.00 0.00 H new ATOM 0 HG22 VAL A 22 36.413 9.788 0.972 1.00 0.00 H new ATOM 0 HG23 VAL A 22 35.257 10.994 0.357 1.00 0.00 H new ATOM 338 N ILE A 23 34.188 7.290 -2.717 1.00 0.00 N ATOM 339 CA ILE A 23 34.017 5.961 -3.370 1.00 0.00 C ATOM 340 C ILE A 23 34.971 5.850 -4.557 1.00 0.00 C ATOM 341 O ILE A 23 35.430 4.779 -4.894 1.00 0.00 O ATOM 342 CB ILE A 23 32.573 5.801 -3.848 1.00 0.00 C ATOM 343 CG1 ILE A 23 31.662 5.580 -2.639 1.00 0.00 C ATOM 344 CG2 ILE A 23 32.472 4.595 -4.784 1.00 0.00 C ATOM 345 CD1 ILE A 23 30.199 5.646 -3.080 1.00 0.00 C ATOM 0 H ILE A 23 33.391 7.921 -2.795 1.00 0.00 H new ATOM 0 HA ILE A 23 34.243 5.173 -2.651 1.00 0.00 H new ATOM 0 HB ILE A 23 32.266 6.701 -4.381 1.00 0.00 H new ATOM 0 HG12 ILE A 23 31.872 4.612 -2.185 1.00 0.00 H new ATOM 0 HG13 ILE A 23 31.858 6.337 -1.880 1.00 0.00 H new ATOM 0 HG21 ILE A 23 31.442 4.483 -5.123 1.00 0.00 H new ATOM 0 HG22 ILE A 23 33.123 4.747 -5.645 1.00 0.00 H new ATOM 0 HG23 ILE A 23 32.779 3.695 -4.252 1.00 0.00 H new ATOM 0 HD11 ILE A 23 29.552 5.488 -2.217 1.00 0.00 H new ATOM 0 HD12 ILE A 23 29.994 6.625 -3.514 1.00 0.00 H new ATOM 0 HD13 ILE A 23 30.008 4.872 -3.823 1.00 0.00 H new ATOM 357 N PHE A 24 35.283 6.946 -5.183 1.00 0.00 N ATOM 358 CA PHE A 24 36.224 6.904 -6.334 1.00 0.00 C ATOM 359 C PHE A 24 37.533 6.282 -5.856 1.00 0.00 C ATOM 360 O PHE A 24 38.044 5.351 -6.446 1.00 0.00 O ATOM 361 CB PHE A 24 36.473 8.331 -6.833 1.00 0.00 C ATOM 362 CG PHE A 24 37.024 8.284 -8.238 1.00 0.00 C ATOM 363 CD1 PHE A 24 36.431 7.451 -9.193 1.00 0.00 C ATOM 364 CD2 PHE A 24 38.128 9.072 -8.584 1.00 0.00 C ATOM 365 CE1 PHE A 24 36.941 7.406 -10.496 1.00 0.00 C ATOM 366 CE2 PHE A 24 38.638 9.027 -9.887 1.00 0.00 C ATOM 367 CZ PHE A 24 38.045 8.194 -10.843 1.00 0.00 C ATOM 0 H PHE A 24 34.927 7.872 -4.947 1.00 0.00 H new ATOM 0 HA PHE A 24 35.809 6.312 -7.150 1.00 0.00 H new ATOM 0 HB2 PHE A 24 35.544 8.902 -6.814 1.00 0.00 H new ATOM 0 HB3 PHE A 24 37.174 8.841 -6.173 1.00 0.00 H new ATOM 0 HD1 PHE A 24 35.580 6.843 -8.925 1.00 0.00 H new ATOM 0 HD2 PHE A 24 38.586 9.714 -7.846 1.00 0.00 H new ATOM 0 HE1 PHE A 24 36.483 6.764 -11.233 1.00 0.00 H new ATOM 0 HE2 PHE A 24 39.489 9.635 -10.155 1.00 0.00 H new ATOM 0 HZ PHE A 24 38.439 8.159 -11.848 1.00 0.00 H new ATOM 377 N ILE A 25 38.066 6.774 -4.772 1.00 0.00 N ATOM 378 CA ILE A 25 39.326 6.192 -4.237 1.00 0.00 C ATOM 379 C ILE A 25 39.032 4.763 -3.777 1.00 0.00 C ATOM 380 O ILE A 25 39.836 3.870 -3.953 1.00 0.00 O ATOM 381 CB ILE A 25 39.821 7.030 -3.057 1.00 0.00 C ATOM 382 CG1 ILE A 25 40.036 8.475 -3.516 1.00 0.00 C ATOM 383 CG2 ILE A 25 41.144 6.458 -2.543 1.00 0.00 C ATOM 384 CD1 ILE A 25 39.285 9.425 -2.581 1.00 0.00 C ATOM 0 H ILE A 25 37.683 7.552 -4.235 1.00 0.00 H new ATOM 0 HA ILE A 25 40.098 6.187 -5.006 1.00 0.00 H new ATOM 0 HB ILE A 25 39.080 7.006 -2.258 1.00 0.00 H new ATOM 0 HG12 ILE A 25 41.100 8.713 -3.516 1.00 0.00 H new ATOM 0 HG13 ILE A 25 39.682 8.599 -4.539 1.00 0.00 H new ATOM 0 HG21 ILE A 25 41.496 7.055 -1.702 1.00 0.00 H new ATOM 0 HG22 ILE A 25 40.994 5.428 -2.219 1.00 0.00 H new ATOM 0 HG23 ILE A 25 41.886 6.482 -3.341 1.00 0.00 H new ATOM 0 HD11 ILE A 25 39.438 10.454 -2.908 1.00 0.00 H new ATOM 0 HD12 ILE A 25 38.221 9.192 -2.604 1.00 0.00 H new ATOM 0 HD13 ILE A 25 39.661 9.308 -1.565 1.00 0.00 H new ATOM 396 N TYR A 26 37.870 4.529 -3.217 1.00 0.00 N ATOM 397 CA TYR A 26 37.526 3.146 -2.789 1.00 0.00 C ATOM 398 C TYR A 26 37.497 2.273 -4.041 1.00 0.00 C ATOM 399 O TYR A 26 37.635 1.067 -3.987 1.00 0.00 O ATOM 400 CB TYR A 26 36.146 3.135 -2.128 1.00 0.00 C ATOM 401 CG TYR A 26 36.258 3.594 -0.692 1.00 0.00 C ATOM 402 CD1 TYR A 26 37.137 4.630 -0.351 1.00 0.00 C ATOM 403 CD2 TYR A 26 35.480 2.983 0.298 1.00 0.00 C ATOM 404 CE1 TYR A 26 37.236 5.054 0.980 1.00 0.00 C ATOM 405 CE2 TYR A 26 35.579 3.408 1.629 1.00 0.00 C ATOM 406 CZ TYR A 26 36.457 4.443 1.969 1.00 0.00 C ATOM 407 OH TYR A 26 36.555 4.863 3.281 1.00 0.00 O ATOM 0 H TYR A 26 37.153 5.233 -3.041 1.00 0.00 H new ATOM 0 HA TYR A 26 38.258 2.774 -2.072 1.00 0.00 H new ATOM 0 HB2 TYR A 26 35.466 3.788 -2.675 1.00 0.00 H new ATOM 0 HB3 TYR A 26 35.723 2.131 -2.166 1.00 0.00 H new ATOM 0 HD1 TYR A 26 37.738 5.102 -1.114 1.00 0.00 H new ATOM 0 HD2 TYR A 26 34.803 2.183 0.036 1.00 0.00 H new ATOM 0 HE1 TYR A 26 37.914 5.853 1.243 1.00 0.00 H new ATOM 0 HE2 TYR A 26 34.978 2.937 2.393 1.00 0.00 H new ATOM 0 HH TYR A 26 35.946 4.336 3.840 1.00 0.00 H new ATOM 417 N PHE A 27 37.335 2.897 -5.176 1.00 0.00 N ATOM 418 CA PHE A 27 37.312 2.155 -6.459 1.00 0.00 C ATOM 419 C PHE A 27 38.756 1.899 -6.873 1.00 0.00 C ATOM 420 O PHE A 27 39.090 0.881 -7.446 1.00 0.00 O ATOM 421 CB PHE A 27 36.619 3.021 -7.514 1.00 0.00 C ATOM 422 CG PHE A 27 35.279 2.418 -7.862 1.00 0.00 C ATOM 423 CD1 PHE A 27 34.432 1.959 -6.846 1.00 0.00 C ATOM 424 CD2 PHE A 27 34.882 2.321 -9.201 1.00 0.00 C ATOM 425 CE1 PHE A 27 33.188 1.402 -7.170 1.00 0.00 C ATOM 426 CE2 PHE A 27 33.639 1.764 -9.524 1.00 0.00 C ATOM 427 CZ PHE A 27 32.792 1.305 -8.509 1.00 0.00 C ATOM 0 H PHE A 27 37.216 3.906 -5.265 1.00 0.00 H new ATOM 0 HA PHE A 27 36.776 1.211 -6.359 1.00 0.00 H new ATOM 0 HB2 PHE A 27 36.486 4.035 -7.137 1.00 0.00 H new ATOM 0 HB3 PHE A 27 37.240 3.092 -8.407 1.00 0.00 H new ATOM 0 HD1 PHE A 27 34.738 2.034 -5.813 1.00 0.00 H new ATOM 0 HD2 PHE A 27 35.535 2.676 -9.985 1.00 0.00 H new ATOM 0 HE1 PHE A 27 32.535 1.047 -6.387 1.00 0.00 H new ATOM 0 HE2 PHE A 27 33.334 1.688 -10.557 1.00 0.00 H new ATOM 0 HZ PHE A 27 31.833 0.876 -8.759 1.00 0.00 H new ATOM 437 N ALA A 28 39.612 2.830 -6.567 1.00 0.00 N ATOM 438 CA ALA A 28 41.051 2.687 -6.909 1.00 0.00 C ATOM 439 C ALA A 28 41.636 1.490 -6.152 1.00 0.00 C ATOM 440 O ALA A 28 42.180 0.574 -6.737 1.00 0.00 O ATOM 441 CB ALA A 28 41.782 3.963 -6.485 1.00 0.00 C ATOM 0 H ALA A 28 39.371 3.697 -6.087 1.00 0.00 H new ATOM 0 HA ALA A 28 41.168 2.528 -7.981 1.00 0.00 H new ATOM 0 HB1 ALA A 28 42.841 3.874 -6.729 1.00 0.00 H new ATOM 0 HB2 ALA A 28 41.358 4.817 -7.013 1.00 0.00 H new ATOM 0 HB3 ALA A 28 41.669 4.107 -5.411 1.00 0.00 H new ATOM 447 N ALA A 29 41.530 1.502 -4.852 1.00 0.00 N ATOM 448 CA ALA A 29 42.078 0.378 -4.035 1.00 0.00 C ATOM 449 C ALA A 29 41.320 -0.915 -4.339 1.00 0.00 C ATOM 450 O ALA A 29 41.904 -1.925 -4.679 1.00 0.00 O ATOM 451 CB ALA A 29 41.911 0.710 -2.553 1.00 0.00 C ATOM 0 H ALA A 29 41.085 2.246 -4.315 1.00 0.00 H new ATOM 0 HA ALA A 29 43.132 0.243 -4.278 1.00 0.00 H new ATOM 0 HB1 ALA A 29 42.309 -0.106 -1.950 1.00 0.00 H new ATOM 0 HB2 ALA A 29 42.451 1.628 -2.323 1.00 0.00 H new ATOM 0 HB3 ALA A 29 40.853 0.845 -2.327 1.00 0.00 H new ATOM 457 N LEU A 30 40.023 -0.894 -4.204 1.00 0.00 N ATOM 458 CA LEU A 30 39.218 -2.123 -4.468 1.00 0.00 C ATOM 459 C LEU A 30 38.977 -2.297 -5.972 1.00 0.00 C ATOM 460 O LEU A 30 38.053 -2.969 -6.385 1.00 0.00 O ATOM 461 CB LEU A 30 37.871 -2.009 -3.752 1.00 0.00 C ATOM 462 CG LEU A 30 38.078 -2.189 -2.248 1.00 0.00 C ATOM 463 CD1 LEU A 30 37.959 -0.834 -1.550 1.00 0.00 C ATOM 464 CD2 LEU A 30 37.012 -3.139 -1.699 1.00 0.00 C ATOM 0 H LEU A 30 39.483 -0.076 -3.921 1.00 0.00 H new ATOM 0 HA LEU A 30 39.768 -2.988 -4.097 1.00 0.00 H new ATOM 0 HB2 LEU A 30 37.420 -1.037 -3.954 1.00 0.00 H new ATOM 0 HB3 LEU A 30 37.182 -2.765 -4.128 1.00 0.00 H new ATOM 0 HG LEU A 30 39.068 -2.606 -2.065 1.00 0.00 H new ATOM 0 HD11 LEU A 30 38.107 -0.963 -0.478 1.00 0.00 H new ATOM 0 HD12 LEU A 30 38.717 -0.155 -1.942 1.00 0.00 H new ATOM 0 HD13 LEU A 30 36.969 -0.417 -1.732 1.00 0.00 H new ATOM 0 HD21 LEU A 30 37.158 -3.269 -0.627 1.00 0.00 H new ATOM 0 HD22 LEU A 30 36.022 -2.721 -1.883 1.00 0.00 H new ATOM 0 HD23 LEU A 30 37.095 -4.106 -2.196 1.00 0.00 H new ATOM 476 N SER A 31 39.797 -1.705 -6.795 1.00 0.00 N ATOM 477 CA SER A 31 39.611 -1.847 -8.265 1.00 0.00 C ATOM 478 C SER A 31 39.737 -3.321 -8.670 1.00 0.00 C ATOM 479 O SER A 31 38.921 -3.834 -9.409 1.00 0.00 O ATOM 480 CB SER A 31 40.680 -1.028 -8.988 1.00 0.00 C ATOM 481 OG SER A 31 40.119 -0.453 -10.160 1.00 0.00 O ATOM 0 H SER A 31 40.589 -1.128 -6.512 1.00 0.00 H new ATOM 0 HA SER A 31 38.620 -1.486 -8.539 1.00 0.00 H new ATOM 0 HB2 SER A 31 41.061 -0.245 -8.332 1.00 0.00 H new ATOM 0 HB3 SER A 31 41.526 -1.664 -9.250 1.00 0.00 H new ATOM 0 HG SER A 31 40.802 0.074 -10.625 1.00 0.00 H new ATOM 487 N PRO A 32 40.769 -3.946 -8.176 1.00 0.00 N ATOM 488 CA PRO A 32 41.144 -5.378 -8.412 1.00 0.00 C ATOM 489 C PRO A 32 40.499 -6.291 -7.363 1.00 0.00 C ATOM 490 O PRO A 32 40.589 -7.499 -7.442 1.00 0.00 O ATOM 491 CB PRO A 32 42.661 -5.413 -8.285 1.00 0.00 C ATOM 492 CG PRO A 32 43.051 -4.224 -7.425 1.00 0.00 C ATOM 493 CD PRO A 32 41.802 -3.356 -7.265 1.00 0.00 C ATOM 0 HA PRO A 32 40.802 -5.732 -9.385 1.00 0.00 H new ATOM 0 HB2 PRO A 32 42.990 -6.346 -7.828 1.00 0.00 H new ATOM 0 HB3 PRO A 32 43.134 -5.354 -9.265 1.00 0.00 H new ATOM 0 HG2 PRO A 32 43.417 -4.555 -6.453 1.00 0.00 H new ATOM 0 HG3 PRO A 32 43.856 -3.658 -7.893 1.00 0.00 H new ATOM 0 HD2 PRO A 32 41.456 -3.357 -6.231 1.00 0.00 H new ATOM 0 HD3 PRO A 32 42.010 -2.320 -7.531 1.00 0.00 H new ATOM 501 N ALA A 33 39.850 -5.727 -6.382 1.00 0.00 N ATOM 502 CA ALA A 33 39.205 -6.573 -5.338 1.00 0.00 C ATOM 503 C ALA A 33 37.901 -7.155 -5.885 1.00 0.00 C ATOM 504 O ALA A 33 37.496 -8.242 -5.524 1.00 0.00 O ATOM 505 CB ALA A 33 38.907 -5.723 -4.102 1.00 0.00 C ATOM 0 H ALA A 33 39.738 -4.721 -6.258 1.00 0.00 H new ATOM 0 HA ALA A 33 39.878 -7.386 -5.064 1.00 0.00 H new ATOM 0 HB1 ALA A 33 38.435 -6.343 -3.339 1.00 0.00 H new ATOM 0 HB2 ALA A 33 39.837 -5.311 -3.711 1.00 0.00 H new ATOM 0 HB3 ALA A 33 38.236 -4.908 -4.374 1.00 0.00 H new ATOM 511 N ILE A 34 37.241 -6.443 -6.757 1.00 0.00 N ATOM 512 CA ILE A 34 35.966 -6.965 -7.328 1.00 0.00 C ATOM 513 C ILE A 34 36.264 -7.760 -8.599 1.00 0.00 C ATOM 514 O ILE A 34 35.558 -8.686 -8.943 1.00 0.00 O ATOM 515 CB ILE A 34 35.010 -5.813 -7.658 1.00 0.00 C ATOM 516 CG1 ILE A 34 35.804 -4.566 -8.056 1.00 0.00 C ATOM 517 CG2 ILE A 34 34.152 -5.498 -6.431 1.00 0.00 C ATOM 518 CD1 ILE A 34 34.844 -3.485 -8.556 1.00 0.00 C ATOM 0 H ILE A 34 37.528 -5.526 -7.098 1.00 0.00 H new ATOM 0 HA ILE A 34 35.492 -7.612 -6.590 1.00 0.00 H new ATOM 0 HB ILE A 34 34.371 -6.109 -8.490 1.00 0.00 H new ATOM 0 HG12 ILE A 34 36.372 -4.196 -7.202 1.00 0.00 H new ATOM 0 HG13 ILE A 34 36.525 -4.815 -8.835 1.00 0.00 H new ATOM 0 HG21 ILE A 34 33.471 -4.679 -6.663 1.00 0.00 H new ATOM 0 HG22 ILE A 34 33.576 -6.381 -6.153 1.00 0.00 H new ATOM 0 HG23 ILE A 34 34.797 -5.210 -5.601 1.00 0.00 H new ATOM 0 HD11 ILE A 34 35.411 -2.598 -8.839 1.00 0.00 H new ATOM 0 HD12 ILE A 34 34.296 -3.857 -9.422 1.00 0.00 H new ATOM 0 HD13 ILE A 34 34.140 -3.229 -7.764 1.00 0.00 H new ATOM 530 N THR A 35 37.307 -7.409 -9.302 1.00 0.00 N ATOM 531 CA THR A 35 37.644 -8.152 -10.548 1.00 0.00 C ATOM 532 C THR A 35 38.268 -9.499 -10.177 1.00 0.00 C ATOM 533 O THR A 35 38.254 -10.435 -10.952 1.00 0.00 O ATOM 534 CB THR A 35 38.635 -7.340 -11.388 1.00 0.00 C ATOM 535 OG1 THR A 35 39.110 -6.237 -10.630 1.00 0.00 O ATOM 536 CG2 THR A 35 37.937 -6.828 -12.649 1.00 0.00 C ATOM 0 H THR A 35 37.938 -6.642 -9.068 1.00 0.00 H new ATOM 0 HA THR A 35 36.737 -8.315 -11.129 1.00 0.00 H new ATOM 0 HB THR A 35 39.475 -7.975 -11.669 1.00 0.00 H new ATOM 0 HG1 THR A 35 38.415 -5.548 -10.584 1.00 0.00 H new ATOM 0 HG21 THR A 35 38.642 -6.250 -13.246 1.00 0.00 H new ATOM 0 HG22 THR A 35 37.574 -7.674 -13.233 1.00 0.00 H new ATOM 0 HG23 THR A 35 37.096 -6.194 -12.368 1.00 0.00 H new ATOM 544 N PHE A 36 38.810 -9.607 -8.994 1.00 0.00 N ATOM 545 CA PHE A 36 39.426 -10.896 -8.571 1.00 0.00 C ATOM 546 C PHE A 36 38.471 -12.043 -8.917 1.00 0.00 C ATOM 547 O PHE A 36 38.763 -12.877 -9.751 1.00 0.00 O ATOM 548 CB PHE A 36 39.675 -10.866 -7.060 1.00 0.00 C ATOM 549 CG PHE A 36 40.764 -11.849 -6.700 1.00 0.00 C ATOM 550 CD1 PHE A 36 42.102 -11.551 -6.990 1.00 0.00 C ATOM 551 CD2 PHE A 36 40.437 -13.056 -6.069 1.00 0.00 C ATOM 552 CE1 PHE A 36 43.111 -12.461 -6.651 1.00 0.00 C ATOM 553 CE2 PHE A 36 41.447 -13.965 -5.729 1.00 0.00 C ATOM 554 CZ PHE A 36 42.784 -13.667 -6.020 1.00 0.00 C ATOM 0 H PHE A 36 38.853 -8.858 -8.303 1.00 0.00 H new ATOM 0 HA PHE A 36 40.374 -11.044 -9.088 1.00 0.00 H new ATOM 0 HB2 PHE A 36 39.962 -9.861 -6.750 1.00 0.00 H new ATOM 0 HB3 PHE A 36 38.758 -11.114 -6.526 1.00 0.00 H new ATOM 0 HD1 PHE A 36 42.355 -10.620 -7.475 1.00 0.00 H new ATOM 0 HD2 PHE A 36 39.406 -13.286 -5.845 1.00 0.00 H new ATOM 0 HE1 PHE A 36 44.142 -12.232 -6.877 1.00 0.00 H new ATOM 0 HE2 PHE A 36 41.195 -14.896 -5.242 1.00 0.00 H new ATOM 0 HZ PHE A 36 43.563 -14.368 -5.758 1.00 0.00 H new ATOM 564 N GLY A 37 37.328 -12.087 -8.289 1.00 0.00 N ATOM 565 CA GLY A 37 36.351 -13.174 -8.588 1.00 0.00 C ATOM 566 C GLY A 37 36.968 -14.533 -8.252 1.00 0.00 C ATOM 567 O GLY A 37 37.250 -15.329 -9.126 1.00 0.00 O ATOM 0 H GLY A 37 37.028 -11.417 -7.581 1.00 0.00 H new ATOM 0 HA2 GLY A 37 35.439 -13.025 -8.009 1.00 0.00 H new ATOM 0 HA3 GLY A 37 36.069 -13.143 -9.640 1.00 0.00 H new ATOM 571 N GLY A 38 37.180 -14.808 -6.994 1.00 0.00 N ATOM 572 CA GLY A 38 37.777 -16.121 -6.612 1.00 0.00 C ATOM 573 C GLY A 38 37.955 -16.184 -5.093 1.00 0.00 C ATOM 574 O GLY A 38 38.873 -16.801 -4.592 1.00 0.00 O ATOM 0 H GLY A 38 36.967 -14.184 -6.216 1.00 0.00 H new ATOM 0 HA2 GLY A 38 37.134 -16.935 -6.947 1.00 0.00 H new ATOM 0 HA3 GLY A 38 38.740 -16.251 -7.106 1.00 0.00 H new ATOM 578 N LEU A 39 37.087 -15.546 -4.356 1.00 0.00 N ATOM 579 CA LEU A 39 37.213 -15.566 -2.872 1.00 0.00 C ATOM 580 C LEU A 39 36.428 -16.753 -2.299 1.00 0.00 C ATOM 581 O LEU A 39 35.283 -16.621 -1.913 1.00 0.00 O ATOM 582 CB LEU A 39 36.658 -14.256 -2.307 1.00 0.00 C ATOM 583 CG LEU A 39 37.604 -13.108 -2.668 1.00 0.00 C ATOM 584 CD1 LEU A 39 37.104 -12.409 -3.934 1.00 0.00 C ATOM 585 CD2 LEU A 39 37.648 -12.101 -1.516 1.00 0.00 C ATOM 0 H LEU A 39 36.297 -15.012 -4.718 1.00 0.00 H new ATOM 0 HA LEU A 39 38.262 -15.670 -2.594 1.00 0.00 H new ATOM 0 HB2 LEU A 39 35.664 -14.064 -2.712 1.00 0.00 H new ATOM 0 HB3 LEU A 39 36.553 -14.329 -1.225 1.00 0.00 H new ATOM 0 HG LEU A 39 38.603 -13.506 -2.844 1.00 0.00 H new ATOM 0 HD11 LEU A 39 37.779 -11.592 -4.189 1.00 0.00 H new ATOM 0 HD12 LEU A 39 37.073 -13.124 -4.756 1.00 0.00 H new ATOM 0 HD13 LEU A 39 36.104 -12.012 -3.760 1.00 0.00 H new ATOM 0 HD21 LEU A 39 38.322 -11.283 -1.773 1.00 0.00 H new ATOM 0 HD22 LEU A 39 36.648 -11.705 -1.340 1.00 0.00 H new ATOM 0 HD23 LEU A 39 38.006 -12.596 -0.613 1.00 0.00 H new ATOM 597 N LEU A 40 37.033 -17.912 -2.238 1.00 0.00 N ATOM 598 CA LEU A 40 36.316 -19.100 -1.688 1.00 0.00 C ATOM 599 C LEU A 40 36.336 -19.048 -0.156 1.00 0.00 C ATOM 600 O LEU A 40 35.420 -19.502 0.501 1.00 0.00 O ATOM 601 CB LEU A 40 37.003 -20.388 -2.159 1.00 0.00 C ATOM 602 CG LEU A 40 36.593 -20.710 -3.600 1.00 0.00 C ATOM 603 CD1 LEU A 40 35.070 -20.645 -3.735 1.00 0.00 C ATOM 604 CD2 LEU A 40 37.232 -19.697 -4.552 1.00 0.00 C ATOM 0 H LEU A 40 37.990 -18.086 -2.545 1.00 0.00 H new ATOM 0 HA LEU A 40 35.285 -19.089 -2.043 1.00 0.00 H new ATOM 0 HB2 LEU A 40 38.085 -20.275 -2.098 1.00 0.00 H new ATOM 0 HB3 LEU A 40 36.731 -21.215 -1.503 1.00 0.00 H new ATOM 0 HG LEU A 40 36.933 -21.714 -3.852 1.00 0.00 H new ATOM 0 HD11 LEU A 40 34.786 -20.875 -4.762 1.00 0.00 H new ATOM 0 HD12 LEU A 40 34.614 -21.370 -3.061 1.00 0.00 H new ATOM 0 HD13 LEU A 40 34.724 -19.644 -3.478 1.00 0.00 H new ATOM 0 HD21 LEU A 40 36.940 -19.926 -5.577 1.00 0.00 H new ATOM 0 HD22 LEU A 40 36.895 -18.693 -4.295 1.00 0.00 H new ATOM 0 HD23 LEU A 40 38.317 -19.749 -4.464 1.00 0.00 H new ATOM 616 N GLY A 41 37.372 -18.498 0.418 1.00 0.00 N ATOM 617 CA GLY A 41 37.446 -18.417 1.906 1.00 0.00 C ATOM 618 C GLY A 41 37.325 -19.820 2.507 1.00 0.00 C ATOM 619 O GLY A 41 36.996 -20.771 1.826 1.00 0.00 O ATOM 0 H GLY A 41 38.170 -18.101 -0.078 1.00 0.00 H new ATOM 0 HA2 GLY A 41 38.389 -17.962 2.208 1.00 0.00 H new ATOM 0 HA3 GLY A 41 36.648 -17.779 2.285 1.00 0.00 H new ATOM 623 N GLU A 42 37.591 -19.955 3.779 1.00 0.00 N ATOM 624 CA GLU A 42 37.492 -21.295 4.428 1.00 0.00 C ATOM 625 C GLU A 42 36.021 -21.650 4.657 1.00 0.00 C ATOM 626 O GLU A 42 35.664 -22.806 4.770 1.00 0.00 O ATOM 627 CB GLU A 42 38.221 -21.266 5.774 1.00 0.00 C ATOM 628 CG GLU A 42 39.657 -21.760 5.588 1.00 0.00 C ATOM 629 CD GLU A 42 40.562 -21.110 6.636 1.00 0.00 C ATOM 630 OE1 GLU A 42 40.140 -21.014 7.777 1.00 0.00 O ATOM 631 OE2 GLU A 42 41.662 -20.721 6.280 1.00 0.00 O ATOM 0 H GLU A 42 37.873 -19.194 4.397 1.00 0.00 H new ATOM 0 HA GLU A 42 37.949 -22.043 3.780 1.00 0.00 H new ATOM 0 HB2 GLU A 42 38.223 -20.253 6.177 1.00 0.00 H new ATOM 0 HB3 GLU A 42 37.699 -21.895 6.496 1.00 0.00 H new ATOM 0 HG2 GLU A 42 39.694 -22.845 5.683 1.00 0.00 H new ATOM 0 HG3 GLU A 42 40.010 -21.516 4.586 1.00 0.00 H new ATOM 638 N LYS A 43 35.166 -20.666 4.731 1.00 0.00 N ATOM 639 CA LYS A 43 33.721 -20.951 4.955 1.00 0.00 C ATOM 640 C LYS A 43 33.286 -22.126 4.076 1.00 0.00 C ATOM 641 O LYS A 43 33.612 -22.112 2.901 1.00 0.00 O ATOM 642 CB LYS A 43 32.895 -19.715 4.598 1.00 0.00 C ATOM 643 CG LYS A 43 31.578 -19.746 5.374 1.00 0.00 C ATOM 644 CD LYS A 43 30.420 -19.989 4.405 1.00 0.00 C ATOM 645 CE LYS A 43 30.373 -18.860 3.376 1.00 0.00 C ATOM 646 NZ LYS A 43 29.069 -18.896 2.657 1.00 0.00 N ATOM 647 OXT LYS A 43 32.635 -23.018 4.594 1.00 0.00 O ATOM 0 H LYS A 43 35.406 -19.678 4.646 1.00 0.00 H new ATOM 0 HA LYS A 43 33.562 -21.205 6.003 1.00 0.00 H new ATOM 0 HB2 LYS A 43 33.451 -18.809 4.840 1.00 0.00 H new ATOM 0 HB3 LYS A 43 32.698 -19.692 3.526 1.00 0.00 H new ATOM 0 HG2 LYS A 43 31.606 -20.533 6.128 1.00 0.00 H new ATOM 0 HG3 LYS A 43 31.433 -18.804 5.902 1.00 0.00 H new ATOM 0 HD2 LYS A 43 30.547 -20.948 3.903 1.00 0.00 H new ATOM 0 HD3 LYS A 43 29.478 -20.037 4.951 1.00 0.00 H new ATOM 0 HE2 LYS A 43 30.501 -17.897 3.871 1.00 0.00 H new ATOM 0 HE3 LYS A 43 31.194 -18.966 2.667 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 29.037 -18.128 1.957 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 28.965 -19.810 2.173 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 28.293 -18.775 3.339 1.00 0.00 H new TER 661 LYS A 43