USER MOD reduce.3.24.130724 H: found=0, std=0, add=258, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 264 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 CYS N :NH3+ 176:sc= 0.184 (180deg=0.152) USER MOD Single : A 1 CYS SG : rot 64:sc= 0.117 USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 8 GLN : amide:sc= 0 K(o=0,f=-2.2!) USER MOD Single : A 11 LYS NZ :NH3+ -174:sc= 1.2 (180deg=1.13) USER MOD Single : A 17 TYR OH : rot -41:sc= 0.102 USER MOD Single : A 22 TYR OH : rot 166:sc= 0.551 USER MOD Single : A 23 LYS NZ :NH3+ -150:sc= 0.856 (180deg=0.38) USER MOD Single : A 24 THR OG1 : rot 104:sc= 1.24 USER MOD Single : A 29 GLN : amide:sc= 0 X(o=0,f=-0.22) USER MOD Single : A 31 SER OG : rot 0:sc= 1.24 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -14.150 5.634 -27.192 1.00 0.00 N ATOM 2 CA CYS A 1 -13.003 5.160 -26.382 1.00 0.00 C ATOM 3 C CYS A 1 -12.852 3.609 -26.473 1.00 0.00 C ATOM 4 O CYS A 1 -13.853 2.884 -26.481 1.00 0.00 O ATOM 5 CB CYS A 1 -13.264 5.619 -24.936 1.00 0.00 C ATOM 6 SG CYS A 1 -13.355 7.441 -24.826 1.00 0.00 S ATOM 0 H1 CYS A 1 -14.268 6.659 -27.060 1.00 0.00 H new ATOM 0 H2 CYS A 1 -13.972 5.433 -28.197 1.00 0.00 H new ATOM 0 H3 CYS A 1 -15.015 5.143 -26.889 1.00 0.00 H new ATOM 0 HA CYS A 1 -12.066 5.576 -26.752 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -14.196 5.184 -24.576 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -12.469 5.252 -24.286 1.00 0.00 H new ATOM 0 HG CYS A 1 -14.373 7.867 -25.513 1.00 0.00 H new ATOM 14 N SER A 2 -11.608 3.103 -26.515 1.00 0.00 N ATOM 15 CA SER A 2 -11.332 1.639 -26.467 1.00 0.00 C ATOM 16 C SER A 2 -11.275 1.064 -25.012 1.00 0.00 C ATOM 17 O SER A 2 -11.345 1.783 -24.009 1.00 0.00 O ATOM 18 CB SER A 2 -9.991 1.425 -27.223 1.00 0.00 C ATOM 19 OG SER A 2 -8.900 2.132 -26.622 1.00 0.00 O ATOM 0 H SER A 2 -10.769 3.680 -26.582 1.00 0.00 H new ATOM 0 HA SER A 2 -12.150 1.093 -26.937 1.00 0.00 H new ATOM 0 HB2 SER A 2 -9.759 0.360 -27.249 1.00 0.00 H new ATOM 0 HB3 SER A 2 -10.105 1.751 -28.257 1.00 0.00 H new ATOM 0 HG SER A 2 -8.080 1.964 -27.132 1.00 0.00 H new ATOM 25 N ILE A 3 -11.125 -0.268 -24.911 1.00 0.00 N ATOM 26 CA ILE A 3 -10.857 -0.951 -23.599 1.00 0.00 C ATOM 27 C ILE A 3 -9.381 -0.735 -23.080 1.00 0.00 C ATOM 28 O ILE A 3 -9.198 -0.484 -21.886 1.00 0.00 O ATOM 29 CB ILE A 3 -11.311 -2.451 -23.731 1.00 0.00 C ATOM 30 CG1 ILE A 3 -11.424 -3.161 -22.348 1.00 0.00 C ATOM 31 CG2 ILE A 3 -10.355 -3.294 -24.600 1.00 0.00 C ATOM 32 CD1 ILE A 3 -12.570 -2.661 -21.449 1.00 0.00 C ATOM 0 H ILE A 3 -11.181 -0.904 -25.707 1.00 0.00 H new ATOM 0 HA ILE A 3 -11.448 -0.493 -22.806 1.00 0.00 H new ATOM 0 HB ILE A 3 -12.289 -2.395 -24.208 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -11.554 -4.230 -22.515 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -10.482 -3.034 -21.814 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -10.721 -4.319 -24.654 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -10.309 -2.872 -25.604 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -9.359 -3.287 -24.157 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -12.565 -3.216 -20.511 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -12.434 -1.599 -21.243 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -13.523 -2.814 -21.956 1.00 0.00 H new ATOM 44 N LEU A 4 -8.348 -0.747 -23.947 1.00 0.00 N ATOM 45 CA LEU A 4 -6.961 -0.338 -23.572 1.00 0.00 C ATOM 46 C LEU A 4 -6.792 1.225 -23.644 1.00 0.00 C ATOM 47 O LEU A 4 -6.035 1.769 -24.456 1.00 0.00 O ATOM 48 CB LEU A 4 -5.972 -1.085 -24.521 1.00 0.00 C ATOM 49 CG LEU A 4 -5.936 -2.637 -24.474 1.00 0.00 C ATOM 50 CD1 LEU A 4 -5.024 -3.181 -25.588 1.00 0.00 C ATOM 51 CD2 LEU A 4 -5.464 -3.187 -23.115 1.00 0.00 C ATOM 0 H LEU A 4 -8.440 -1.036 -24.921 1.00 0.00 H new ATOM 0 HA LEU A 4 -6.747 -0.613 -22.539 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -6.205 -0.789 -25.544 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -4.967 -0.723 -24.305 1.00 0.00 H new ATOM 0 HG LEU A 4 -6.961 -2.975 -24.624 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -5.007 -4.270 -25.545 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -5.405 -2.862 -26.558 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -4.013 -2.797 -25.451 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -5.460 -4.277 -23.145 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -4.457 -2.826 -22.906 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -6.140 -2.848 -22.330 1.00 0.00 H new ATOM 63 N ASP A 5 -7.505 1.942 -22.756 1.00 0.00 N ATOM 64 CA ASP A 5 -7.575 3.429 -22.767 1.00 0.00 C ATOM 65 C ASP A 5 -7.299 3.952 -21.320 1.00 0.00 C ATOM 66 O ASP A 5 -6.176 4.392 -21.041 1.00 0.00 O ATOM 67 CB ASP A 5 -8.946 3.819 -23.393 1.00 0.00 C ATOM 68 CG ASP A 5 -9.097 5.298 -23.735 1.00 0.00 C ATOM 69 OD1 ASP A 5 -8.643 5.811 -24.751 1.00 0.00 O ATOM 70 OD2 ASP A 5 -9.803 5.981 -22.795 1.00 0.00 O ATOM 0 H ASP A 5 -8.051 1.514 -22.008 1.00 0.00 H new ATOM 0 HA ASP A 5 -6.814 3.908 -23.382 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -9.094 3.234 -24.301 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -9.739 3.538 -22.700 1.00 0.00 H new ATOM 76 N ILE A 6 -8.269 3.838 -20.395 1.00 0.00 N ATOM 77 CA ILE A 6 -8.130 4.282 -18.975 1.00 0.00 C ATOM 78 C ILE A 6 -7.568 3.071 -18.164 1.00 0.00 C ATOM 79 O ILE A 6 -8.274 2.285 -17.527 1.00 0.00 O ATOM 80 CB ILE A 6 -9.488 4.828 -18.406 1.00 0.00 C ATOM 81 CG1 ILE A 6 -10.069 5.962 -19.306 1.00 0.00 C ATOM 82 CG2 ILE A 6 -9.246 5.362 -16.966 1.00 0.00 C ATOM 83 CD1 ILE A 6 -11.354 6.642 -18.820 1.00 0.00 C ATOM 0 H ILE A 6 -9.182 3.434 -20.602 1.00 0.00 H new ATOM 0 HA ILE A 6 -7.438 5.120 -18.895 1.00 0.00 H new ATOM 0 HB ILE A 6 -10.216 4.017 -18.391 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -9.303 6.728 -19.423 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -10.258 5.546 -20.296 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -10.181 5.745 -16.558 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -8.879 4.553 -16.335 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -8.508 6.163 -16.994 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -11.652 7.410 -19.534 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -12.148 5.900 -18.733 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -11.177 7.100 -17.847 1.00 0.00 H new ATOM 95 N ARG A 7 -6.238 2.986 -18.200 1.00 0.00 N ATOM 96 CA ARG A 7 -5.457 1.910 -17.536 1.00 0.00 C ATOM 97 C ARG A 7 -4.995 2.286 -16.073 1.00 0.00 C ATOM 98 O ARG A 7 -3.889 1.931 -15.640 1.00 0.00 O ATOM 99 CB ARG A 7 -4.267 1.615 -18.501 1.00 0.00 C ATOM 100 CG ARG A 7 -4.642 0.879 -19.823 1.00 0.00 C ATOM 101 CD ARG A 7 -3.704 1.161 -21.014 1.00 0.00 C ATOM 102 NE ARG A 7 -3.992 2.512 -21.570 1.00 0.00 N ATOM 103 CZ ARG A 7 -3.418 3.057 -22.638 1.00 0.00 C ATOM 104 NH1 ARG A 7 -2.484 2.469 -23.342 1.00 0.00 N ATOM 105 NH2 ARG A 7 -3.812 4.243 -22.996 1.00 0.00 N ATOM 0 H ARG A 7 -5.655 3.663 -18.692 1.00 0.00 H new ATOM 0 HA ARG A 7 -6.066 1.021 -17.376 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -3.785 2.559 -18.755 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -3.530 1.015 -17.968 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -4.652 -0.194 -19.634 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -5.656 1.162 -20.104 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -2.664 1.104 -20.692 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -3.841 0.403 -21.785 1.00 0.00 H new ATOM 0 HE ARG A 7 -4.695 3.071 -21.087 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -2.157 1.539 -23.080 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -2.083 2.941 -24.152 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -4.538 4.722 -22.463 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -3.395 4.695 -23.810 1.00 0.00 H new ATOM 119 N GLN A 8 -5.866 2.966 -15.294 1.00 0.00 N ATOM 120 CA GLN A 8 -5.514 3.559 -13.981 1.00 0.00 C ATOM 121 C GLN A 8 -5.562 2.499 -12.827 1.00 0.00 C ATOM 122 O GLN A 8 -6.571 2.294 -12.139 1.00 0.00 O ATOM 123 CB GLN A 8 -6.485 4.745 -13.709 1.00 0.00 C ATOM 124 CG GLN A 8 -6.223 6.019 -14.557 1.00 0.00 C ATOM 125 CD GLN A 8 -7.096 7.217 -14.166 1.00 0.00 C ATOM 126 OE1 GLN A 8 -8.223 7.378 -14.615 1.00 0.00 O ATOM 127 NE2 GLN A 8 -6.615 8.098 -13.322 1.00 0.00 N ATOM 0 H GLN A 8 -6.839 3.120 -15.559 1.00 0.00 H new ATOM 0 HA GLN A 8 -4.486 3.921 -14.010 1.00 0.00 H new ATOM 0 HB2 GLN A 8 -7.505 4.408 -13.893 1.00 0.00 H new ATOM 0 HB3 GLN A 8 -6.423 5.011 -12.654 1.00 0.00 H new ATOM 0 HG2 GLN A 8 -5.174 6.299 -14.459 1.00 0.00 H new ATOM 0 HG3 GLN A 8 -6.394 5.785 -15.608 1.00 0.00 H new ATOM 0 HE21 GLN A 8 -5.677 7.978 -12.939 1.00 0.00 H new ATOM 0 HE22 GLN A 8 -7.179 8.903 -13.049 1.00 0.00 H new ATOM 136 N GLY A 9 -4.408 1.859 -12.606 1.00 0.00 N ATOM 137 CA GLY A 9 -4.214 0.837 -11.546 1.00 0.00 C ATOM 138 C GLY A 9 -2.731 0.680 -11.102 1.00 0.00 C ATOM 139 O GLY A 9 -1.843 0.973 -11.914 1.00 0.00 O ATOM 0 H GLY A 9 -3.568 2.031 -13.158 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -4.819 1.104 -10.679 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -4.581 -0.124 -11.907 1.00 0.00 H new ATOM 143 N PRO A 10 -2.398 0.206 -9.867 1.00 0.00 N ATOM 144 CA PRO A 10 -0.984 0.071 -9.415 1.00 0.00 C ATOM 145 C PRO A 10 -0.186 -1.109 -10.067 1.00 0.00 C ATOM 146 O PRO A 10 -0.735 -2.143 -10.457 1.00 0.00 O ATOM 147 CB PRO A 10 -1.146 -0.095 -7.892 1.00 0.00 C ATOM 148 CG PRO A 10 -2.529 -0.724 -7.701 1.00 0.00 C ATOM 149 CD PRO A 10 -3.383 -0.119 -8.813 1.00 0.00 C ATOM 0 HA PRO A 10 -0.379 0.927 -9.714 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -0.363 -0.732 -7.480 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -1.077 0.866 -7.382 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -2.485 -1.810 -7.781 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -2.937 -0.493 -6.717 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -4.135 -0.823 -9.170 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -3.914 0.770 -8.473 1.00 0.00 H new ATOM 157 N LYS A 11 1.136 -0.911 -10.178 1.00 0.00 N ATOM 158 CA LYS A 11 2.085 -1.961 -10.662 1.00 0.00 C ATOM 159 C LYS A 11 3.382 -1.941 -9.784 1.00 0.00 C ATOM 160 O LYS A 11 3.681 -2.938 -9.127 1.00 0.00 O ATOM 161 CB LYS A 11 2.421 -1.765 -12.178 1.00 0.00 C ATOM 162 CG LYS A 11 1.268 -1.979 -13.199 1.00 0.00 C ATOM 163 CD LYS A 11 0.558 -0.672 -13.618 1.00 0.00 C ATOM 164 CE LYS A 11 -0.708 -0.894 -14.473 1.00 0.00 C ATOM 165 NZ LYS A 11 -1.407 0.411 -14.620 1.00 0.00 N ATOM 0 H LYS A 11 1.589 -0.029 -9.940 1.00 0.00 H new ATOM 0 HA LYS A 11 1.610 -2.937 -10.564 1.00 0.00 H new ATOM 0 HB2 LYS A 11 2.805 -0.753 -12.310 1.00 0.00 H new ATOM 0 HB3 LYS A 11 3.230 -2.449 -12.435 1.00 0.00 H new ATOM 0 HG2 LYS A 11 1.668 -2.466 -14.088 1.00 0.00 H new ATOM 0 HG3 LYS A 11 0.533 -2.659 -12.767 1.00 0.00 H new ATOM 0 HD2 LYS A 11 0.286 -0.114 -12.722 1.00 0.00 H new ATOM 0 HD3 LYS A 11 1.259 -0.053 -14.178 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -0.440 -1.294 -15.451 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -1.363 -1.624 -13.999 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -2.315 0.266 -15.106 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -1.579 0.820 -13.680 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -0.816 1.061 -15.177 1.00 0.00 H new ATOM 179 N GLU A 12 4.145 -0.827 -9.768 1.00 0.00 N ATOM 180 CA GLU A 12 5.381 -0.693 -8.942 1.00 0.00 C ATOM 181 C GLU A 12 5.115 -0.419 -7.411 1.00 0.00 C ATOM 182 O GLU A 12 5.783 -1.108 -6.632 1.00 0.00 O ATOM 183 CB GLU A 12 6.256 0.436 -9.562 1.00 0.00 C ATOM 184 CG GLU A 12 6.897 0.097 -10.932 1.00 0.00 C ATOM 185 CD GLU A 12 7.712 1.243 -11.525 1.00 0.00 C ATOM 186 OE1 GLU A 12 8.927 1.358 -11.399 1.00 0.00 O ATOM 187 OE2 GLU A 12 6.937 2.126 -12.215 1.00 0.00 O ATOM 0 H GLU A 12 3.930 0.003 -10.320 1.00 0.00 H new ATOM 0 HA GLU A 12 5.897 -1.653 -8.964 1.00 0.00 H new ATOM 0 HB2 GLU A 12 5.641 1.328 -9.678 1.00 0.00 H new ATOM 0 HB3 GLU A 12 7.051 0.685 -8.859 1.00 0.00 H new ATOM 0 HG2 GLU A 12 7.541 -0.774 -10.817 1.00 0.00 H new ATOM 0 HG3 GLU A 12 6.110 -0.179 -11.634 1.00 0.00 H new ATOM 195 N PRO A 13 4.251 0.511 -6.884 1.00 0.00 N ATOM 196 CA PRO A 13 4.093 0.755 -5.432 1.00 0.00 C ATOM 197 C PRO A 13 3.040 -0.199 -4.765 1.00 0.00 C ATOM 198 O PRO A 13 2.680 -1.271 -5.257 1.00 0.00 O ATOM 199 CB PRO A 13 3.701 2.272 -5.426 1.00 0.00 C ATOM 200 CG PRO A 13 3.753 2.753 -6.876 1.00 0.00 C ATOM 201 CD PRO A 13 3.430 1.472 -7.630 1.00 0.00 C ATOM 0 HA PRO A 13 4.978 0.542 -4.832 1.00 0.00 H new ATOM 0 HB2 PRO A 13 2.703 2.411 -5.009 1.00 0.00 H new ATOM 0 HB3 PRO A 13 4.389 2.846 -4.805 1.00 0.00 H new ATOM 0 HG2 PRO A 13 3.026 3.540 -7.074 1.00 0.00 H new ATOM 0 HG3 PRO A 13 4.733 3.150 -7.142 1.00 0.00 H new ATOM 0 HD2 PRO A 13 2.369 1.226 -7.595 1.00 0.00 H new ATOM 0 HD3 PRO A 13 3.710 1.528 -8.682 1.00 0.00 H new ATOM 209 N PHE A 14 2.507 0.293 -3.645 1.00 0.00 N ATOM 210 CA PHE A 14 1.239 -0.201 -3.050 1.00 0.00 C ATOM 211 C PHE A 14 0.527 0.886 -2.175 1.00 0.00 C ATOM 212 O PHE A 14 0.177 0.668 -1.011 1.00 0.00 O ATOM 213 CB PHE A 14 1.568 -1.550 -2.321 1.00 0.00 C ATOM 214 CG PHE A 14 2.224 -1.600 -0.918 1.00 0.00 C ATOM 215 CD1 PHE A 14 3.372 -0.859 -0.611 1.00 0.00 C ATOM 216 CD2 PHE A 14 1.707 -2.479 0.042 1.00 0.00 C ATOM 217 CE1 PHE A 14 3.981 -0.981 0.636 1.00 0.00 C ATOM 218 CE2 PHE A 14 2.324 -2.610 1.285 1.00 0.00 C ATOM 219 CZ PHE A 14 3.459 -1.859 1.581 1.00 0.00 C ATOM 0 H PHE A 14 2.937 1.050 -3.113 1.00 0.00 H new ATOM 0 HA PHE A 14 0.490 -0.405 -3.815 1.00 0.00 H new ATOM 0 HB2 PHE A 14 0.630 -2.101 -2.247 1.00 0.00 H new ATOM 0 HB3 PHE A 14 2.218 -2.115 -2.989 1.00 0.00 H new ATOM 0 HD1 PHE A 14 3.789 -0.187 -1.347 1.00 0.00 H new ATOM 0 HD2 PHE A 14 0.824 -3.059 -0.182 1.00 0.00 H new ATOM 0 HE1 PHE A 14 4.858 -0.395 0.869 1.00 0.00 H new ATOM 0 HE2 PHE A 14 1.922 -3.294 2.018 1.00 0.00 H new ATOM 0 HZ PHE A 14 3.935 -1.958 2.545 1.00 0.00 H new ATOM 229 N ARG A 15 0.228 2.053 -2.785 1.00 0.00 N ATOM 230 CA ARG A 15 -0.366 3.231 -2.107 1.00 0.00 C ATOM 231 C ARG A 15 -1.537 3.933 -2.897 1.00 0.00 C ATOM 232 O ARG A 15 -2.399 4.553 -2.275 1.00 0.00 O ATOM 233 CB ARG A 15 0.801 4.225 -1.785 1.00 0.00 C ATOM 234 CG ARG A 15 0.893 4.681 -0.306 1.00 0.00 C ATOM 235 CD ARG A 15 1.714 3.798 0.665 1.00 0.00 C ATOM 236 NE ARG A 15 1.145 2.436 0.887 1.00 0.00 N ATOM 237 CZ ARG A 15 1.315 1.684 1.970 1.00 0.00 C ATOM 238 NH1 ARG A 15 1.938 2.080 3.052 1.00 0.00 N ATOM 239 NH2 ARG A 15 0.832 0.480 1.943 1.00 0.00 N ATOM 0 H ARG A 15 0.395 2.208 -3.779 1.00 0.00 H new ATOM 0 HA ARG A 15 -0.854 2.885 -1.196 1.00 0.00 H new ATOM 0 HB2 ARG A 15 1.744 3.754 -2.062 1.00 0.00 H new ATOM 0 HB3 ARG A 15 0.688 5.108 -2.414 1.00 0.00 H new ATOM 0 HG2 ARG A 15 1.318 5.684 -0.289 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -0.121 4.758 0.086 1.00 0.00 H new ATOM 0 HD2 ARG A 15 2.727 3.697 0.277 1.00 0.00 H new ATOM 0 HD3 ARG A 15 1.790 4.308 1.625 1.00 0.00 H new ATOM 0 HE ARG A 15 0.573 2.046 0.138 1.00 0.00 H new ATOM 0 HH11 ARG A 15 2.330 3.020 3.100 1.00 0.00 H new ATOM 0 HH12 ARG A 15 2.031 1.448 3.847 1.00 0.00 H new ATOM 0 HH21 ARG A 15 0.344 0.145 1.112 1.00 0.00 H new ATOM 0 HH22 ARG A 15 0.940 -0.131 2.753 1.00 0.00 H new ATOM 253 N ASP A 16 -1.666 3.789 -4.227 1.00 0.00 N ATOM 254 CA ASP A 16 -2.989 3.650 -4.890 1.00 0.00 C ATOM 255 C ASP A 16 -3.624 2.205 -4.827 1.00 0.00 C ATOM 256 O ASP A 16 -4.780 2.033 -5.211 1.00 0.00 O ATOM 257 CB ASP A 16 -2.774 4.072 -6.364 1.00 0.00 C ATOM 258 CG ASP A 16 -4.058 4.428 -7.119 1.00 0.00 C ATOM 259 OD1 ASP A 16 -4.716 3.626 -7.781 1.00 0.00 O ATOM 260 OD2 ASP A 16 -4.398 5.737 -6.961 1.00 0.00 O ATOM 0 H ASP A 16 -0.875 3.765 -4.870 1.00 0.00 H new ATOM 0 HA ASP A 16 -3.705 4.276 -4.358 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -2.104 4.931 -6.388 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -2.271 3.261 -6.891 1.00 0.00 H new ATOM 266 N TYR A 17 -2.908 1.191 -4.304 1.00 0.00 N ATOM 267 CA TYR A 17 -3.528 -0.041 -3.764 1.00 0.00 C ATOM 268 C TYR A 17 -4.163 0.292 -2.382 1.00 0.00 C ATOM 269 O TYR A 17 -5.374 0.155 -2.245 1.00 0.00 O ATOM 270 CB TYR A 17 -2.472 -1.201 -3.717 1.00 0.00 C ATOM 271 CG TYR A 17 -2.682 -2.322 -2.671 1.00 0.00 C ATOM 272 CD1 TYR A 17 -3.678 -3.287 -2.843 1.00 0.00 C ATOM 273 CD2 TYR A 17 -1.993 -2.262 -1.452 1.00 0.00 C ATOM 274 CE1 TYR A 17 -3.984 -4.166 -1.807 1.00 0.00 C ATOM 275 CE2 TYR A 17 -2.302 -3.137 -0.418 1.00 0.00 C ATOM 276 CZ TYR A 17 -3.301 -4.091 -0.596 1.00 0.00 C ATOM 277 OH TYR A 17 -3.644 -4.935 0.425 1.00 0.00 O ATOM 0 H TYR A 17 -1.890 1.199 -4.243 1.00 0.00 H new ATOM 0 HA TYR A 17 -4.328 -0.400 -4.411 1.00 0.00 H new ATOM 0 HB2 TYR A 17 -2.438 -1.664 -4.703 1.00 0.00 H new ATOM 0 HB3 TYR A 17 -1.493 -0.756 -3.540 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -4.211 -3.351 -3.780 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -1.213 -1.527 -1.315 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -4.755 -4.910 -1.944 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -1.770 -3.078 0.520 1.00 0.00 H new ATOM 0 HH TYR A 17 -4.620 -5.015 0.469 1.00 0.00 H new ATOM 287 N VAL A 18 -3.366 0.723 -1.382 1.00 0.00 N ATOM 288 CA VAL A 18 -3.879 0.936 0.018 1.00 0.00 C ATOM 289 C VAL A 18 -5.162 1.783 0.191 1.00 0.00 C ATOM 290 O VAL A 18 -6.026 1.440 0.995 1.00 0.00 O ATOM 291 CB VAL A 18 -2.722 1.564 0.856 1.00 0.00 C ATOM 292 CG1 VAL A 18 -2.470 3.065 0.682 1.00 0.00 C ATOM 293 CG2 VAL A 18 -2.927 1.386 2.359 1.00 0.00 C ATOM 0 H VAL A 18 -2.375 0.932 -1.499 1.00 0.00 H new ATOM 0 HA VAL A 18 -4.188 -0.052 0.361 1.00 0.00 H new ATOM 0 HB VAL A 18 -1.871 1.012 0.457 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -1.641 3.371 1.320 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -2.223 3.274 -0.359 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -3.366 3.619 0.961 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -2.095 1.840 2.896 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -3.858 1.867 2.659 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -2.975 0.323 2.596 1.00 0.00 H new ATOM 303 N ASP A 19 -5.233 2.905 -0.513 1.00 0.00 N ATOM 304 CA ASP A 19 -6.302 3.902 -0.314 1.00 0.00 C ATOM 305 C ASP A 19 -7.707 3.425 -0.875 1.00 0.00 C ATOM 306 O ASP A 19 -8.780 3.609 -0.305 1.00 0.00 O ATOM 307 CB ASP A 19 -5.783 5.184 -0.990 1.00 0.00 C ATOM 308 CG ASP A 19 -6.340 6.478 -0.411 1.00 0.00 C ATOM 309 OD1 ASP A 19 -7.222 7.144 -0.941 1.00 0.00 O ATOM 310 OD2 ASP A 19 -5.740 6.816 0.763 1.00 0.00 O ATOM 0 H ASP A 19 -4.560 3.158 -1.237 1.00 0.00 H new ATOM 0 HA ASP A 19 -6.503 4.066 0.745 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -4.696 5.205 -0.912 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -6.026 5.143 -2.052 1.00 0.00 H new ATOM 316 N ARG A 20 -7.568 2.772 -2.023 1.00 0.00 N ATOM 317 CA ARG A 20 -8.527 1.975 -2.780 1.00 0.00 C ATOM 318 C ARG A 20 -8.965 0.633 -2.116 1.00 0.00 C ATOM 319 O ARG A 20 -10.160 0.337 -2.081 1.00 0.00 O ATOM 320 CB ARG A 20 -7.706 1.838 -4.101 1.00 0.00 C ATOM 321 CG ARG A 20 -8.455 1.368 -5.368 1.00 0.00 C ATOM 322 CD ARG A 20 -7.526 1.473 -6.596 1.00 0.00 C ATOM 323 NE ARG A 20 -8.245 1.165 -7.859 1.00 0.00 N ATOM 324 CZ ARG A 20 -7.856 1.555 -9.076 1.00 0.00 C ATOM 325 NH1 ARG A 20 -6.825 2.329 -9.310 1.00 0.00 N ATOM 326 NH2 ARG A 20 -8.532 1.149 -10.109 1.00 0.00 N ATOM 0 H ARG A 20 -6.669 2.792 -2.504 1.00 0.00 H new ATOM 0 HA ARG A 20 -9.518 2.416 -2.888 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -7.256 2.807 -4.318 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -6.889 1.141 -3.917 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -8.791 0.339 -5.242 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -9.346 1.977 -5.522 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -7.109 2.478 -6.651 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -6.688 0.786 -6.478 1.00 0.00 H new ATOM 0 HE ARG A 20 -9.101 0.614 -7.792 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -6.260 2.675 -8.534 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -6.587 2.586 -10.268 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -9.343 0.544 -9.982 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -8.251 1.436 -11.047 1.00 0.00 H new ATOM 340 N PHE A 21 -8.024 -0.133 -1.536 1.00 0.00 N ATOM 341 CA PHE A 21 -8.288 -1.172 -0.515 1.00 0.00 C ATOM 342 C PHE A 21 -9.038 -0.653 0.753 1.00 0.00 C ATOM 343 O PHE A 21 -9.994 -1.293 1.188 1.00 0.00 O ATOM 344 CB PHE A 21 -6.899 -1.762 -0.137 1.00 0.00 C ATOM 345 CG PHE A 21 -6.912 -3.063 0.678 1.00 0.00 C ATOM 346 CD1 PHE A 21 -7.171 -4.287 0.053 1.00 0.00 C ATOM 347 CD2 PHE A 21 -6.639 -3.035 2.050 1.00 0.00 C ATOM 348 CE1 PHE A 21 -7.154 -5.468 0.791 1.00 0.00 C ATOM 349 CE2 PHE A 21 -6.624 -4.217 2.787 1.00 0.00 C ATOM 350 CZ PHE A 21 -6.880 -5.433 2.156 1.00 0.00 C ATOM 0 H PHE A 21 -7.034 -0.048 -1.767 1.00 0.00 H new ATOM 0 HA PHE A 21 -8.963 -1.920 -0.932 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -6.341 -1.940 -1.056 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -6.350 -1.009 0.429 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -7.385 -4.316 -1.005 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -6.439 -2.093 2.540 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -7.353 -6.411 0.305 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -6.414 -4.191 3.846 1.00 0.00 H new ATOM 0 HZ PHE A 21 -6.866 -6.350 2.727 1.00 0.00 H new ATOM 360 N TYR A 22 -8.617 0.485 1.329 1.00 0.00 N ATOM 361 CA TYR A 22 -9.282 1.082 2.521 1.00 0.00 C ATOM 362 C TYR A 22 -10.682 1.729 2.265 1.00 0.00 C ATOM 363 O TYR A 22 -11.545 1.616 3.137 1.00 0.00 O ATOM 364 CB TYR A 22 -8.268 2.082 3.149 1.00 0.00 C ATOM 365 CG TYR A 22 -8.615 2.543 4.576 1.00 0.00 C ATOM 366 CD1 TYR A 22 -8.497 1.653 5.651 1.00 0.00 C ATOM 367 CD2 TYR A 22 -9.055 3.849 4.815 1.00 0.00 C ATOM 368 CE1 TYR A 22 -8.827 2.060 6.942 1.00 0.00 C ATOM 369 CE2 TYR A 22 -9.376 4.256 6.108 1.00 0.00 C ATOM 370 CZ TYR A 22 -9.271 3.359 7.169 1.00 0.00 C ATOM 371 OH TYR A 22 -9.621 3.744 8.436 1.00 0.00 O ATOM 0 H TYR A 22 -7.816 1.020 0.993 1.00 0.00 H new ATOM 0 HA TYR A 22 -9.531 0.275 3.210 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -7.282 1.618 3.162 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -8.199 2.959 2.506 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -8.148 0.646 5.478 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -9.146 4.545 3.994 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -8.738 1.368 7.766 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -9.707 5.268 6.288 1.00 0.00 H new ATOM 0 HH TYR A 22 -9.691 4.721 8.474 1.00 0.00 H new ATOM 381 N LYS A 23 -10.953 2.344 1.106 1.00 0.00 N ATOM 382 CA LYS A 23 -12.327 2.671 0.670 1.00 0.00 C ATOM 383 C LYS A 23 -13.160 1.460 0.127 1.00 0.00 C ATOM 384 O LYS A 23 -14.388 1.507 0.242 1.00 0.00 O ATOM 385 CB LYS A 23 -12.214 3.805 -0.363 1.00 0.00 C ATOM 386 CG LYS A 23 -13.525 4.395 -0.920 1.00 0.00 C ATOM 387 CD LYS A 23 -14.326 5.180 0.150 1.00 0.00 C ATOM 388 CE LYS A 23 -15.842 5.028 0.005 1.00 0.00 C ATOM 389 NZ LYS A 23 -16.311 3.705 0.516 1.00 0.00 N ATOM 0 H LYS A 23 -10.233 2.630 0.443 1.00 0.00 H new ATOM 0 HA LYS A 23 -12.898 2.982 1.545 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -11.646 4.617 0.090 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -11.627 3.436 -1.204 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -13.296 5.057 -1.755 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -14.144 3.589 -1.313 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -14.027 4.838 1.141 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -14.066 6.237 0.085 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -16.343 5.828 0.550 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -16.121 5.134 -1.043 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -17.157 3.409 -0.012 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -15.559 2.998 0.390 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -16.544 3.786 1.526 1.00 0.00 H new ATOM 403 N THR A 24 -12.542 0.397 -0.417 1.00 0.00 N ATOM 404 CA THR A 24 -13.195 -0.940 -0.568 1.00 0.00 C ATOM 405 C THR A 24 -13.584 -1.585 0.808 1.00 0.00 C ATOM 406 O THR A 24 -14.743 -1.957 0.991 1.00 0.00 O ATOM 407 CB THR A 24 -12.288 -1.869 -1.414 1.00 0.00 C ATOM 408 OG1 THR A 24 -11.993 -1.287 -2.681 1.00 0.00 O ATOM 409 CG2 THR A 24 -12.885 -3.248 -1.734 1.00 0.00 C ATOM 0 H THR A 24 -11.584 0.427 -0.765 1.00 0.00 H new ATOM 0 HA THR A 24 -14.139 -0.798 -1.095 1.00 0.00 H new ATOM 0 HB THR A 24 -11.409 -1.995 -0.782 1.00 0.00 H new ATOM 0 HG1 THR A 24 -11.079 -0.935 -2.674 1.00 0.00 H new ATOM 0 HG21 THR A 24 -12.175 -3.823 -2.329 1.00 0.00 H new ATOM 0 HG22 THR A 24 -13.093 -3.779 -0.805 1.00 0.00 H new ATOM 0 HG23 THR A 24 -13.811 -3.122 -2.295 1.00 0.00 H new ATOM 417 N LEU A 25 -12.675 -1.651 1.792 1.00 0.00 N ATOM 418 CA LEU A 25 -12.995 -1.951 3.209 1.00 0.00 C ATOM 419 C LEU A 25 -14.051 -0.982 3.829 1.00 0.00 C ATOM 420 O LEU A 25 -14.991 -1.495 4.437 1.00 0.00 O ATOM 421 CB LEU A 25 -11.630 -1.963 3.965 1.00 0.00 C ATOM 422 CG LEU A 25 -11.547 -2.411 5.451 1.00 0.00 C ATOM 423 CD1 LEU A 25 -11.929 -1.295 6.438 1.00 0.00 C ATOM 424 CD2 LEU A 25 -12.331 -3.700 5.752 1.00 0.00 C ATOM 0 H LEU A 25 -11.680 -1.496 1.631 1.00 0.00 H new ATOM 0 HA LEU A 25 -13.487 -2.920 3.297 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -10.956 -2.606 3.399 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -11.226 -0.952 3.912 1.00 0.00 H new ATOM 0 HG LEU A 25 -10.492 -2.640 5.605 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -11.851 -1.670 7.459 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -11.254 -0.449 6.310 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -12.953 -0.974 6.246 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -12.227 -3.951 6.808 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -13.385 -3.548 5.517 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -11.938 -4.515 5.145 1.00 0.00 H new ATOM 436 N ARG A 26 -14.015 0.355 3.612 1.00 0.00 N ATOM 437 CA ARG A 26 -15.152 1.245 3.983 1.00 0.00 C ATOM 438 C ARG A 26 -16.351 1.322 2.962 1.00 0.00 C ATOM 439 O ARG A 26 -17.217 2.197 3.059 1.00 0.00 O ATOM 440 CB ARG A 26 -14.558 2.651 4.276 1.00 0.00 C ATOM 441 CG ARG A 26 -13.766 2.745 5.602 1.00 0.00 C ATOM 442 CD ARG A 26 -13.285 4.172 5.897 1.00 0.00 C ATOM 443 NE ARG A 26 -12.573 4.178 7.199 1.00 0.00 N ATOM 444 CZ ARG A 26 -13.116 4.431 8.389 1.00 0.00 C ATOM 445 NH1 ARG A 26 -14.389 4.683 8.578 1.00 0.00 N ATOM 446 NH2 ARG A 26 -12.326 4.418 9.421 1.00 0.00 N ATOM 0 H ARG A 26 -13.224 0.840 3.188 1.00 0.00 H new ATOM 0 HA ARG A 26 -15.628 0.804 4.859 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -13.901 2.933 3.453 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -15.370 3.378 4.299 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -14.395 2.400 6.423 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -12.906 2.077 5.556 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -12.623 4.519 5.103 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -14.132 4.857 5.927 1.00 0.00 H new ATOM 0 HE ARG A 26 -11.575 3.969 7.181 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -15.030 4.693 7.785 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -14.738 4.869 9.518 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -11.333 4.219 9.300 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -12.699 4.606 10.351 1.00 0.00 H new ATOM 460 N ALA A 27 -16.430 0.357 2.045 1.00 0.00 N ATOM 461 CA ALA A 27 -17.671 -0.117 1.397 1.00 0.00 C ATOM 462 C ALA A 27 -18.157 -1.525 1.891 1.00 0.00 C ATOM 463 O ALA A 27 -19.365 -1.702 2.058 1.00 0.00 O ATOM 464 CB ALA A 27 -17.422 -0.113 -0.125 1.00 0.00 C ATOM 0 H ALA A 27 -15.603 -0.141 1.715 1.00 0.00 H new ATOM 0 HA ALA A 27 -18.483 0.557 1.671 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -18.318 -0.458 -0.641 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -17.182 0.899 -0.452 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -16.590 -0.777 -0.359 1.00 0.00 H new ATOM 470 N GLU A 28 -17.268 -2.498 2.192 1.00 0.00 N ATOM 471 CA GLU A 28 -17.590 -3.732 2.952 1.00 0.00 C ATOM 472 C GLU A 28 -18.148 -3.442 4.391 1.00 0.00 C ATOM 473 O GLU A 28 -19.165 -4.018 4.780 1.00 0.00 O ATOM 474 CB GLU A 28 -16.294 -4.593 3.034 1.00 0.00 C ATOM 475 CG GLU A 28 -15.738 -5.116 1.683 1.00 0.00 C ATOM 476 CD GLU A 28 -14.391 -5.822 1.806 1.00 0.00 C ATOM 477 OE1 GLU A 28 -13.314 -5.236 1.864 1.00 0.00 O ATOM 478 OE2 GLU A 28 -14.515 -7.177 1.838 1.00 0.00 O ATOM 0 H GLU A 28 -16.289 -2.449 1.910 1.00 0.00 H new ATOM 0 HA GLU A 28 -18.385 -4.263 2.428 1.00 0.00 H new ATOM 0 HB2 GLU A 28 -15.518 -4.000 3.519 1.00 0.00 H new ATOM 0 HB3 GLU A 28 -16.491 -5.449 3.679 1.00 0.00 H new ATOM 0 HG2 GLU A 28 -16.461 -5.805 1.245 1.00 0.00 H new ATOM 0 HG3 GLU A 28 -15.637 -4.278 0.993 1.00 0.00 H new ATOM 486 N GLN A 29 -17.527 -2.507 5.141 1.00 0.00 N ATOM 487 CA GLN A 29 -18.155 -1.863 6.323 1.00 0.00 C ATOM 488 C GLN A 29 -19.374 -0.924 5.995 1.00 0.00 C ATOM 489 O GLN A 29 -20.289 -0.844 6.816 1.00 0.00 O ATOM 490 CB GLN A 29 -17.115 -0.991 7.087 1.00 0.00 C ATOM 491 CG GLN A 29 -15.874 -1.698 7.682 1.00 0.00 C ATOM 492 CD GLN A 29 -15.003 -0.764 8.536 1.00 0.00 C ATOM 493 OE1 GLN A 29 -14.534 0.283 8.100 1.00 0.00 O ATOM 494 NE2 GLN A 29 -14.751 -1.109 9.776 1.00 0.00 N ATOM 0 H GLN A 29 -16.581 -2.176 4.949 1.00 0.00 H new ATOM 0 HA GLN A 29 -18.521 -2.700 6.918 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -16.764 -0.216 6.406 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -17.635 -0.487 7.902 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -16.200 -2.540 8.292 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -15.272 -2.107 6.871 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -15.134 -1.976 10.152 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -14.172 -0.510 10.364 1.00 0.00 H new ATOM 503 N ALA A 30 -19.336 -0.145 4.880 1.00 0.00 N ATOM 504 CA ALA A 30 -20.224 1.028 4.607 1.00 0.00 C ATOM 505 C ALA A 30 -20.148 2.100 5.752 1.00 0.00 C ATOM 506 O ALA A 30 -21.012 2.181 6.632 1.00 0.00 O ATOM 507 CB ALA A 30 -21.660 0.516 4.340 1.00 0.00 C ATOM 0 H ALA A 30 -18.672 -0.316 4.125 1.00 0.00 H new ATOM 0 HA ALA A 30 -19.879 1.550 3.714 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -22.317 1.363 4.140 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -21.654 -0.151 3.478 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -22.022 -0.025 5.214 1.00 0.00 H new ATOM 513 N SER A 31 -19.050 2.884 5.790 1.00 0.00 N ATOM 514 CA SER A 31 -18.796 3.858 6.892 1.00 0.00 C ATOM 515 C SER A 31 -17.711 4.872 6.449 1.00 0.00 C ATOM 516 O SER A 31 -16.496 4.702 6.566 1.00 0.00 O ATOM 517 CB SER A 31 -18.370 3.104 8.181 1.00 0.00 C ATOM 518 OG SER A 31 -19.471 2.379 8.732 1.00 0.00 O ATOM 519 OXT SER A 31 -18.252 6.008 5.921 1.00 0.00 O ATOM 0 H SER A 31 -18.322 2.868 5.076 1.00 0.00 H new ATOM 0 HA SER A 31 -19.711 4.408 7.113 1.00 0.00 H new ATOM 0 HB2 SER A 31 -17.554 2.418 7.954 1.00 0.00 H new ATOM 0 HB3 SER A 31 -17.993 3.815 8.916 1.00 0.00 H new ATOM 0 HG SER A 31 -20.264 2.514 8.173 1.00 0.00 H new TER 526 SER A 31