USER MOD reduce.3.24.130724 H: found=0, std=0, add=374, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 374 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 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ 159:sc= -0.177 (180deg=-0.758) USER MOD Single : A 3 ASN : amide:sc= -0.732 K(o=-0.73,f=-0.073) USER MOD Single : A 4 LYS NZ :NH3+ -167:sc= 0 (180deg=-0.123) USER MOD Single : A 5 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 6 LYS NZ :NH3+ 173:sc=-0.00372 (180deg=-0.0982) USER MOD Single : A 13 SER OG : rot 99:sc= -1.27 USER MOD Single : A 18 TYR OH : rot 88:sc= 0.321 USER MOD Single : A 29 LYS NZ :NH3+ -177:sc= 0 (180deg=-0.00367) USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD Single : A 37 ASN : amide:sc= -0.907 K(o=-0.91,f=-2.5!) USER MOD Single : A 41 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -9.152 -0.937 -13.133 1.00 0.00 N ATOM 2 CA MET A 1 -8.833 0.388 -12.573 1.00 0.00 C ATOM 3 C MET A 1 -8.114 0.225 -11.242 1.00 0.00 C ATOM 4 O MET A 1 -8.702 0.414 -10.176 1.00 0.00 O ATOM 5 CB MET A 1 -10.093 1.235 -12.460 1.00 0.00 C ATOM 6 CG MET A 1 -11.151 0.526 -11.654 1.00 0.00 C ATOM 7 SD MET A 1 -12.711 1.460 -11.858 1.00 0.00 S ATOM 8 CE MET A 1 -13.901 0.148 -11.541 1.00 0.00 C ATOM 0 H1 MET A 1 -9.924 -0.845 -13.823 1.00 0.00 H new ATOM 0 H2 MET A 1 -8.311 -1.326 -13.604 1.00 0.00 H new ATOM 0 H3 MET A 1 -9.446 -1.576 -12.367 1.00 0.00 H new ATOM 0 HA MET A 1 -8.158 0.919 -13.244 1.00 0.00 H new ATOM 0 HB2 MET A 1 -9.853 2.189 -11.992 1.00 0.00 H new ATOM 0 HB3 MET A 1 -10.477 1.456 -13.456 1.00 0.00 H new ATOM 0 HG2 MET A 1 -11.271 -0.501 -11.998 1.00 0.00 H new ATOM 0 HG3 MET A 1 -10.866 0.479 -10.603 1.00 0.00 H new ATOM 0 HE1 MET A 1 -14.912 0.546 -11.625 1.00 0.00 H new ATOM 0 HE2 MET A 1 -13.764 -0.651 -12.269 1.00 0.00 H new ATOM 0 HE3 MET A 1 -13.749 -0.247 -10.536 1.00 0.00 H new ATOM 20 N VAL A 2 -6.925 -0.372 -11.305 1.00 0.00 N ATOM 21 CA VAL A 2 -6.051 -0.458 -10.142 1.00 0.00 C ATOM 22 C VAL A 2 -6.729 -1.234 -9.018 1.00 0.00 C ATOM 23 O VAL A 2 -7.793 -1.828 -9.229 1.00 0.00 O ATOM 24 CB VAL A 2 -5.538 0.934 -9.741 1.00 0.00 C ATOM 25 CG1 VAL A 2 -6.563 1.756 -8.970 1.00 0.00 C ATOM 26 CG2 VAL A 2 -4.223 0.857 -8.980 1.00 0.00 C ATOM 0 H VAL A 2 -6.547 -0.802 -12.149 1.00 0.00 H new ATOM 0 HA VAL A 2 -5.158 -1.031 -10.393 1.00 0.00 H new ATOM 0 HB VAL A 2 -5.359 1.459 -10.679 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -6.136 2.727 -8.718 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -7.452 1.899 -9.585 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -6.836 1.231 -8.054 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -3.896 1.863 -8.716 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -4.362 0.270 -8.072 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -3.467 0.383 -9.606 1.00 0.00 H new ATOM 36 N ASN A 3 -5.974 -1.463 -7.947 1.00 0.00 N ATOM 37 CA ASN A 3 -6.374 -2.394 -6.900 1.00 0.00 C ATOM 38 C ASN A 3 -6.264 -3.832 -7.395 1.00 0.00 C ATOM 39 O ASN A 3 -5.373 -4.575 -6.987 1.00 0.00 O ATOM 40 CB ASN A 3 -7.734 -2.035 -6.310 1.00 0.00 C ATOM 41 CG ASN A 3 -7.720 -0.748 -5.506 1.00 0.00 C ATOM 42 OD1 ASN A 3 -8.602 0.109 -5.666 1.00 0.00 O ATOM 43 ND2 ASN A 3 -6.739 -0.621 -4.613 1.00 0.00 N ATOM 0 H ASN A 3 -5.074 -1.011 -7.782 1.00 0.00 H new ATOM 0 HA ASN A 3 -5.680 -2.306 -6.064 1.00 0.00 H new ATOM 0 HB2 ASN A 3 -8.460 -1.942 -7.118 1.00 0.00 H new ATOM 0 HB3 ASN A 3 -8.071 -2.851 -5.671 1.00 0.00 H new ATOM 0 HD21 ASN A 3 -6.691 0.210 -4.023 1.00 0.00 H new ATOM 0 HD22 ASN A 3 -6.037 -1.355 -4.519 1.00 0.00 H new ATOM 50 N LYS A 4 -7.130 -4.180 -8.340 1.00 0.00 N ATOM 51 CA LYS A 4 -7.007 -5.431 -9.075 1.00 0.00 C ATOM 52 C LYS A 4 -5.689 -5.470 -9.842 1.00 0.00 C ATOM 53 O LYS A 4 -5.597 -4.967 -10.962 1.00 0.00 O ATOM 54 CB LYS A 4 -8.163 -5.629 -10.058 1.00 0.00 C ATOM 55 CG LYS A 4 -9.546 -5.561 -9.410 1.00 0.00 C ATOM 56 CD LYS A 4 -10.679 -5.726 -10.406 1.00 0.00 C ATOM 57 CE LYS A 4 -11.298 -7.061 -10.425 1.00 0.00 C ATOM 58 NZ LYS A 4 -10.279 -8.129 -10.588 1.00 0.00 N ATOM 0 H LYS A 4 -7.929 -3.609 -8.615 1.00 0.00 H new ATOM 0 HA LYS A 4 -7.035 -6.237 -8.342 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -8.099 -4.868 -10.836 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -8.049 -6.596 -10.547 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -9.623 -6.338 -8.649 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -9.655 -4.604 -8.900 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -11.449 -4.988 -10.184 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -10.302 -5.502 -11.404 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -11.850 -7.221 -9.499 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -12.020 -7.117 -11.240 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -10.751 -9.027 -10.817 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -9.628 -7.873 -11.358 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -9.743 -8.236 -9.703 1.00 0.00 H new ATOM 72 N GLN A 5 -4.631 -5.847 -9.129 1.00 0.00 N ATOM 73 CA GLN A 5 -3.323 -6.024 -9.744 1.00 0.00 C ATOM 74 C GLN A 5 -2.391 -6.780 -8.796 1.00 0.00 C ATOM 75 O GLN A 5 -1.961 -7.892 -9.098 1.00 0.00 O ATOM 76 CB GLN A 5 -2.694 -4.703 -10.192 1.00 0.00 C ATOM 77 CG GLN A 5 -3.099 -3.514 -9.343 1.00 0.00 C ATOM 78 CD GLN A 5 -2.080 -2.401 -9.359 1.00 0.00 C ATOM 79 OE1 GLN A 5 -1.380 -2.146 -8.384 1.00 0.00 O ATOM 80 NE2 GLN A 5 -1.955 -1.766 -10.522 1.00 0.00 N ATOM 0 H GLN A 5 -4.656 -6.035 -8.127 1.00 0.00 H new ATOM 0 HA GLN A 5 -3.470 -6.615 -10.648 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -1.609 -4.802 -10.169 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -2.974 -4.511 -11.228 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -4.054 -3.129 -9.700 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -3.252 -3.844 -8.315 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -2.560 -2.013 -11.305 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -1.254 -1.033 -10.630 1.00 0.00 H new ATOM 89 N LYS A 6 -2.263 -6.252 -7.583 1.00 0.00 N ATOM 90 CA LYS A 6 -1.720 -7.015 -6.464 1.00 0.00 C ATOM 91 C LYS A 6 -0.266 -7.386 -6.728 1.00 0.00 C ATOM 92 O LYS A 6 0.403 -6.773 -7.562 1.00 0.00 O ATOM 93 CB LYS A 6 -2.523 -8.293 -6.210 1.00 0.00 C ATOM 94 CG LYS A 6 -2.740 -8.605 -4.729 1.00 0.00 C ATOM 95 CD LYS A 6 -3.979 -9.443 -4.473 1.00 0.00 C ATOM 96 CE LYS A 6 -4.059 -10.686 -5.255 1.00 0.00 C ATOM 97 NZ LYS A 6 -2.834 -11.511 -5.092 1.00 0.00 N ATOM 0 H LYS A 6 -2.529 -5.295 -7.349 1.00 0.00 H new ATOM 0 HA LYS A 6 -1.786 -6.381 -5.580 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -3.493 -8.204 -6.698 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -2.008 -9.133 -6.676 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -1.867 -9.131 -4.343 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -2.820 -7.670 -4.175 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -4.017 -9.695 -3.413 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -4.860 -8.838 -4.689 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -4.930 -11.260 -4.940 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -4.200 -10.446 -6.309 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -2.970 -12.430 -5.559 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -2.025 -11.020 -5.523 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -2.648 -11.661 -4.080 1.00 0.00 H new ATOM 111 N VAL A 7 0.286 -8.209 -5.838 1.00 0.00 N ATOM 112 CA VAL A 7 1.586 -8.820 -6.069 1.00 0.00 C ATOM 113 C VAL A 7 2.668 -7.764 -6.248 1.00 0.00 C ATOM 114 O VAL A 7 2.460 -6.581 -5.986 1.00 0.00 O ATOM 115 CB VAL A 7 1.514 -9.844 -7.218 1.00 0.00 C ATOM 116 CG1 VAL A 7 0.386 -10.854 -7.032 1.00 0.00 C ATOM 117 CG2 VAL A 7 1.419 -9.173 -8.577 1.00 0.00 C ATOM 0 H VAL A 7 -0.149 -8.466 -4.952 1.00 0.00 H new ATOM 0 HA VAL A 7 1.875 -9.385 -5.183 1.00 0.00 H new ATOM 0 HB VAL A 7 2.453 -10.396 -7.184 1.00 0.00 H new ATOM 0 HG11 VAL A 7 0.381 -11.552 -7.869 1.00 0.00 H new ATOM 0 HG12 VAL A 7 0.539 -11.403 -6.103 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -0.569 -10.330 -6.990 1.00 0.00 H new ATOM 0 HG21 VAL A 7 1.371 -9.934 -9.356 1.00 0.00 H new ATOM 0 HG22 VAL A 7 0.521 -8.556 -8.616 1.00 0.00 H new ATOM 0 HG23 VAL A 7 2.297 -8.547 -8.736 1.00 0.00 H new ATOM 127 N CYS A 8 3.827 -8.222 -6.717 1.00 0.00 N ATOM 128 CA CYS A 8 4.932 -7.338 -7.036 1.00 0.00 C ATOM 129 C CYS A 8 5.194 -7.366 -8.564 1.00 0.00 C ATOM 130 O CYS A 8 5.972 -8.202 -9.057 1.00 0.00 O ATOM 131 CB CYS A 8 6.194 -7.715 -6.273 1.00 0.00 C ATOM 132 SG CYS A 8 7.498 -6.459 -6.310 1.00 0.00 S ATOM 0 H CYS A 8 4.020 -9.210 -6.884 1.00 0.00 H new ATOM 0 HA CYS A 8 4.659 -6.328 -6.731 1.00 0.00 H new ATOM 0 HB2 CYS A 8 5.929 -7.915 -5.235 1.00 0.00 H new ATOM 0 HB3 CYS A 8 6.589 -8.643 -6.686 1.00 0.00 H new ATOM 137 N PRO A 9 4.878 -6.211 -9.195 1.00 0.00 N ATOM 138 CA PRO A 9 5.261 -5.934 -10.600 1.00 0.00 C ATOM 139 C PRO A 9 6.762 -5.766 -10.809 1.00 0.00 C ATOM 140 O PRO A 9 7.219 -5.529 -11.927 1.00 0.00 O ATOM 141 CB PRO A 9 4.463 -4.710 -11.036 1.00 0.00 C ATOM 142 CG PRO A 9 3.447 -4.401 -9.975 1.00 0.00 C ATOM 143 CD PRO A 9 3.880 -5.190 -8.748 1.00 0.00 C ATOM 0 HA PRO A 9 5.020 -6.796 -11.223 1.00 0.00 H new ATOM 0 HB2 PRO A 9 5.127 -3.858 -11.184 1.00 0.00 H new ATOM 0 HB3 PRO A 9 3.970 -4.899 -11.989 1.00 0.00 H new ATOM 0 HG2 PRO A 9 3.416 -3.332 -9.762 1.00 0.00 H new ATOM 0 HG3 PRO A 9 2.446 -4.692 -10.295 1.00 0.00 H new ATOM 0 HD2 PRO A 9 4.318 -4.527 -8.002 1.00 0.00 H new ATOM 0 HD3 PRO A 9 3.022 -5.673 -8.281 1.00 0.00 H new ATOM 151 N ALA A 10 7.482 -5.671 -9.694 1.00 0.00 N ATOM 152 CA ALA A 10 8.931 -5.533 -9.730 1.00 0.00 C ATOM 153 C ALA A 10 9.594 -6.895 -9.891 1.00 0.00 C ATOM 154 O ALA A 10 10.072 -7.243 -10.970 1.00 0.00 O ATOM 155 CB ALA A 10 9.433 -4.812 -8.486 1.00 0.00 C ATOM 0 H ALA A 10 7.083 -5.687 -8.755 1.00 0.00 H new ATOM 0 HA ALA A 10 9.202 -4.927 -10.595 1.00 0.00 H new ATOM 0 HB1 ALA A 10 10.518 -4.719 -8.532 1.00 0.00 H new ATOM 0 HB2 ALA A 10 8.986 -3.819 -8.435 1.00 0.00 H new ATOM 0 HB3 ALA A 10 9.155 -5.381 -7.599 1.00 0.00 H new ATOM 161 N CYS A 11 9.550 -7.694 -8.825 1.00 0.00 N ATOM 162 CA CYS A 11 10.395 -8.879 -8.738 1.00 0.00 C ATOM 163 C CYS A 11 9.670 -10.123 -9.233 1.00 0.00 C ATOM 164 O CYS A 11 10.232 -11.225 -9.213 1.00 0.00 O ATOM 165 CB CYS A 11 11.003 -9.045 -7.357 1.00 0.00 C ATOM 166 SG CYS A 11 9.854 -9.345 -5.999 1.00 0.00 S ATOM 0 H CYS A 11 8.944 -7.543 -8.019 1.00 0.00 H new ATOM 0 HA CYS A 11 11.238 -8.733 -9.413 1.00 0.00 H new ATOM 0 HB2 CYS A 11 11.711 -9.873 -7.394 1.00 0.00 H new ATOM 0 HB3 CYS A 11 11.576 -8.147 -7.127 1.00 0.00 H new ATOM 171 N GLU A 12 8.364 -9.991 -9.430 1.00 0.00 N ATOM 172 CA GLU A 12 7.462 -11.132 -9.526 1.00 0.00 C ATOM 173 C GLU A 12 7.517 -11.959 -8.241 1.00 0.00 C ATOM 174 O GLU A 12 7.594 -13.189 -8.277 1.00 0.00 O ATOM 175 CB GLU A 12 7.839 -11.937 -10.759 1.00 0.00 C ATOM 176 CG GLU A 12 6.843 -11.919 -11.889 1.00 0.00 C ATOM 177 CD GLU A 12 5.390 -12.065 -11.539 1.00 0.00 C ATOM 178 OE1 GLU A 12 5.175 -13.081 -10.844 1.00 0.00 O ATOM 179 OE2 GLU A 12 4.506 -11.358 -11.992 1.00 0.00 O ATOM 0 H GLU A 12 7.900 -9.088 -9.528 1.00 0.00 H new ATOM 0 HA GLU A 12 6.429 -10.803 -9.635 1.00 0.00 H new ATOM 0 HB2 GLU A 12 8.792 -11.564 -11.135 1.00 0.00 H new ATOM 0 HB3 GLU A 12 7.998 -12.972 -10.458 1.00 0.00 H new ATOM 0 HG2 GLU A 12 6.965 -10.980 -12.429 1.00 0.00 H new ATOM 0 HG3 GLU A 12 7.104 -12.721 -12.580 1.00 0.00 H new ATOM 186 N SER A 13 7.209 -11.295 -7.127 1.00 0.00 N ATOM 187 CA SER A 13 6.792 -11.975 -5.905 1.00 0.00 C ATOM 188 C SER A 13 5.317 -11.700 -5.625 1.00 0.00 C ATOM 189 O SER A 13 4.674 -10.933 -6.340 1.00 0.00 O ATOM 190 CB SER A 13 7.661 -11.585 -4.719 1.00 0.00 C ATOM 191 OG SER A 13 8.964 -12.129 -4.829 1.00 0.00 O ATOM 0 H SER A 13 7.242 -10.279 -7.048 1.00 0.00 H new ATOM 0 HA SER A 13 6.922 -13.047 -6.054 1.00 0.00 H new ATOM 0 HB2 SER A 13 7.723 -10.499 -4.654 1.00 0.00 H new ATOM 0 HB3 SER A 13 7.197 -11.933 -3.796 1.00 0.00 H new ATOM 0 HG SER A 13 9.576 -11.445 -5.174 1.00 0.00 H new ATOM 197 N ALA A 14 4.883 -12.125 -4.440 1.00 0.00 N ATOM 198 CA ALA A 14 3.510 -11.914 -4.007 1.00 0.00 C ATOM 199 C ALA A 14 3.437 -11.511 -2.535 1.00 0.00 C ATOM 200 O ALA A 14 2.351 -11.247 -2.013 1.00 0.00 O ATOM 201 CB ALA A 14 2.691 -13.177 -4.252 1.00 0.00 C ATOM 0 H ALA A 14 5.466 -12.618 -3.764 1.00 0.00 H new ATOM 0 HA ALA A 14 3.095 -11.093 -4.592 1.00 0.00 H new ATOM 0 HB1 ALA A 14 1.664 -13.014 -3.926 1.00 0.00 H new ATOM 0 HB2 ALA A 14 2.700 -13.416 -5.315 1.00 0.00 H new ATOM 0 HB3 ALA A 14 3.123 -14.005 -3.690 1.00 0.00 H new ATOM 207 N GLU A 15 4.541 -11.751 -1.832 1.00 0.00 N ATOM 208 CA GLU A 15 4.638 -11.390 -0.423 1.00 0.00 C ATOM 209 C GLU A 15 4.819 -9.878 -0.281 1.00 0.00 C ATOM 210 O GLU A 15 5.899 -9.354 -0.552 1.00 0.00 O ATOM 211 CB GLU A 15 5.811 -12.154 0.177 1.00 0.00 C ATOM 212 CG GLU A 15 5.838 -13.634 -0.092 1.00 0.00 C ATOM 213 CD GLU A 15 5.033 -14.524 0.815 1.00 0.00 C ATOM 214 OE1 GLU A 15 5.389 -14.853 1.933 1.00 0.00 O ATOM 215 OE2 GLU A 15 3.887 -14.738 0.362 1.00 0.00 O ATOM 0 H GLU A 15 5.377 -12.192 -2.214 1.00 0.00 H new ATOM 0 HA GLU A 15 3.725 -11.656 0.110 1.00 0.00 H new ATOM 0 HB2 GLU A 15 6.735 -11.718 -0.202 1.00 0.00 H new ATOM 0 HB3 GLU A 15 5.806 -12.001 1.256 1.00 0.00 H new ATOM 0 HG2 GLU A 15 5.493 -13.796 -1.113 1.00 0.00 H new ATOM 0 HG3 GLU A 15 6.876 -13.964 -0.050 1.00 0.00 H new ATOM 222 N LEU A 16 3.870 -9.265 0.420 1.00 0.00 N ATOM 223 CA LEU A 16 3.938 -7.845 0.727 1.00 0.00 C ATOM 224 C LEU A 16 3.562 -7.597 2.186 1.00 0.00 C ATOM 225 O LEU A 16 3.156 -8.515 2.895 1.00 0.00 O ATOM 226 CB LEU A 16 3.043 -7.099 -0.277 1.00 0.00 C ATOM 227 CG LEU A 16 3.045 -7.608 -1.709 1.00 0.00 C ATOM 228 CD1 LEU A 16 2.172 -6.738 -2.601 1.00 0.00 C ATOM 229 CD2 LEU A 16 4.482 -7.610 -2.222 1.00 0.00 C ATOM 0 H LEU A 16 3.042 -9.734 0.787 1.00 0.00 H new ATOM 0 HA LEU A 16 4.953 -7.463 0.621 1.00 0.00 H new ATOM 0 HB2 LEU A 16 2.018 -7.131 0.093 1.00 0.00 H new ATOM 0 HB3 LEU A 16 3.345 -6.052 -0.289 1.00 0.00 H new ATOM 0 HG LEU A 16 2.636 -8.618 -1.731 1.00 0.00 H new ATOM 0 HD11 LEU A 16 2.192 -7.126 -3.620 1.00 0.00 H new ATOM 0 HD12 LEU A 16 1.147 -6.748 -2.229 1.00 0.00 H new ATOM 0 HD13 LEU A 16 2.550 -5.716 -2.594 1.00 0.00 H new ATOM 0 HD21 LEU A 16 4.501 -7.973 -3.250 1.00 0.00 H new ATOM 0 HD22 LEU A 16 4.882 -6.597 -2.188 1.00 0.00 H new ATOM 0 HD23 LEU A 16 5.091 -8.262 -1.596 1.00 0.00 H new ATOM 241 N ILE A 17 3.876 -6.394 2.656 1.00 0.00 N ATOM 242 CA ILE A 17 3.812 -6.079 4.076 1.00 0.00 C ATOM 243 C ILE A 17 3.488 -4.601 4.279 1.00 0.00 C ATOM 244 O ILE A 17 3.868 -3.757 3.469 1.00 0.00 O ATOM 245 CB ILE A 17 5.160 -6.483 4.786 1.00 0.00 C ATOM 246 CG1 ILE A 17 6.346 -5.823 4.036 1.00 0.00 C ATOM 247 CG2 ILE A 17 5.330 -8.012 4.914 1.00 0.00 C ATOM 248 CD1 ILE A 17 7.744 -6.274 4.524 1.00 0.00 C ATOM 0 H ILE A 17 4.179 -5.617 2.068 1.00 0.00 H new ATOM 0 HA ILE A 17 3.010 -6.658 4.534 1.00 0.00 H new ATOM 0 HB ILE A 17 5.136 -6.112 5.811 1.00 0.00 H new ATOM 0 HG12 ILE A 17 6.257 -6.046 2.973 1.00 0.00 H new ATOM 0 HG13 ILE A 17 6.270 -4.741 4.142 1.00 0.00 H new ATOM 0 HG21 ILE A 17 6.275 -8.233 5.410 1.00 0.00 H new ATOM 0 HG22 ILE A 17 4.508 -8.422 5.501 1.00 0.00 H new ATOM 0 HG23 ILE A 17 5.327 -8.463 3.922 1.00 0.00 H new ATOM 0 HD11 ILE A 17 8.514 -5.763 3.945 1.00 0.00 H new ATOM 0 HD12 ILE A 17 7.859 -6.026 5.579 1.00 0.00 H new ATOM 0 HD13 ILE A 17 7.846 -7.351 4.392 1.00 0.00 H new ATOM 260 N TYR A 18 2.649 -4.335 5.274 1.00 0.00 N ATOM 261 CA TYR A 18 2.055 -3.016 5.452 1.00 0.00 C ATOM 262 C TYR A 18 2.779 -2.256 6.561 1.00 0.00 C ATOM 263 O TYR A 18 3.457 -2.857 7.393 1.00 0.00 O ATOM 264 CB TYR A 18 0.547 -3.122 5.753 1.00 0.00 C ATOM 265 CG TYR A 18 -0.208 -1.819 5.617 1.00 0.00 C ATOM 266 CD1 TYR A 18 0.012 -0.757 6.498 1.00 0.00 C ATOM 267 CD2 TYR A 18 -1.256 -1.706 4.703 1.00 0.00 C ATOM 268 CE1 TYR A 18 -0.729 0.420 6.410 1.00 0.00 C ATOM 269 CE2 TYR A 18 -1.987 -0.527 4.584 1.00 0.00 C ATOM 270 CZ TYR A 18 -1.733 0.527 5.449 1.00 0.00 C ATOM 271 OH TYR A 18 -2.527 1.636 5.357 1.00 0.00 O ATOM 0 H TYR A 18 2.364 -5.020 5.973 1.00 0.00 H new ATOM 0 HA TYR A 18 2.168 -2.461 4.520 1.00 0.00 H new ATOM 0 HB2 TYR A 18 0.105 -3.856 5.080 1.00 0.00 H new ATOM 0 HB3 TYR A 18 0.417 -3.500 6.767 1.00 0.00 H new ATOM 0 HD1 TYR A 18 0.770 -0.850 7.261 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -1.505 -2.549 4.076 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -0.527 1.242 7.081 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -2.747 -0.434 3.823 1.00 0.00 H new ATOM 0 HH TYR A 18 -2.098 2.298 4.775 1.00 0.00 H new ATOM 281 N ASP A 19 2.805 -0.934 6.419 1.00 0.00 N ATOM 282 CA ASP A 19 3.665 -0.083 7.225 1.00 0.00 C ATOM 283 C ASP A 19 2.836 1.060 7.841 1.00 0.00 C ATOM 284 O ASP A 19 2.666 2.134 7.245 1.00 0.00 O ATOM 285 CB ASP A 19 4.884 0.398 6.449 1.00 0.00 C ATOM 286 CG ASP A 19 6.055 0.774 7.339 1.00 0.00 C ATOM 287 OD1 ASP A 19 6.581 -0.159 7.984 1.00 0.00 O ATOM 288 OD2 ASP A 19 6.441 1.949 7.417 1.00 0.00 O ATOM 0 H ASP A 19 2.232 -0.427 5.744 1.00 0.00 H new ATOM 0 HA ASP A 19 4.073 -0.669 8.048 1.00 0.00 H new ATOM 0 HB2 ASP A 19 5.198 -0.385 5.759 1.00 0.00 H new ATOM 0 HB3 ASP A 19 4.604 1.261 5.845 1.00 0.00 H new ATOM 293 N PRO A 20 2.380 0.834 9.091 1.00 0.00 N ATOM 294 CA PRO A 20 1.431 1.754 9.767 1.00 0.00 C ATOM 295 C PRO A 20 1.969 3.174 9.931 1.00 0.00 C ATOM 296 O PRO A 20 1.245 4.072 10.361 1.00 0.00 O ATOM 297 CB PRO A 20 1.066 1.102 11.095 1.00 0.00 C ATOM 298 CG PRO A 20 1.558 -0.316 11.077 1.00 0.00 C ATOM 299 CD PRO A 20 2.542 -0.397 9.919 1.00 0.00 C ATOM 0 HA PRO A 20 0.544 1.893 9.149 1.00 0.00 H new ATOM 0 HB2 PRO A 20 1.517 1.649 11.923 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -0.013 1.127 11.246 1.00 0.00 H new ATOM 0 HG2 PRO A 20 2.041 -0.575 12.019 1.00 0.00 H new ATOM 0 HG3 PRO A 20 0.733 -1.015 10.939 1.00 0.00 H new ATOM 0 HD2 PRO A 20 3.564 -0.474 10.291 1.00 0.00 H new ATOM 0 HD3 PRO A 20 2.353 -1.287 9.319 1.00 0.00 H new ATOM 307 N GLU A 21 3.292 3.282 9.852 1.00 0.00 N ATOM 308 CA GLU A 21 3.972 4.553 10.061 1.00 0.00 C ATOM 309 C GLU A 21 3.623 5.527 8.936 1.00 0.00 C ATOM 310 O GLU A 21 3.194 6.651 9.192 1.00 0.00 O ATOM 311 CB GLU A 21 5.470 4.279 10.119 1.00 0.00 C ATOM 312 CG GLU A 21 5.953 3.520 11.326 1.00 0.00 C ATOM 313 CD GLU A 21 7.434 3.306 11.470 1.00 0.00 C ATOM 314 OE1 GLU A 21 8.004 4.305 11.961 1.00 0.00 O ATOM 315 OE2 GLU A 21 8.029 2.348 11.010 1.00 0.00 O ATOM 0 H GLU A 21 3.915 2.501 9.644 1.00 0.00 H new ATOM 0 HA GLU A 21 3.652 5.014 10.996 1.00 0.00 H new ATOM 0 HB2 GLU A 21 5.753 3.721 9.226 1.00 0.00 H new ATOM 0 HB3 GLU A 21 5.996 5.233 10.079 1.00 0.00 H new ATOM 0 HG2 GLU A 21 5.602 4.045 12.215 1.00 0.00 H new ATOM 0 HG3 GLU A 21 5.472 2.542 11.322 1.00 0.00 H new ATOM 322 N ARG A 22 3.545 4.978 7.726 1.00 0.00 N ATOM 323 CA ARG A 22 3.218 5.770 6.549 1.00 0.00 C ATOM 324 C ARG A 22 1.821 5.421 6.043 1.00 0.00 C ATOM 325 O ARG A 22 1.238 6.152 5.246 1.00 0.00 O ATOM 326 CB ARG A 22 4.242 5.564 5.424 1.00 0.00 C ATOM 327 CG ARG A 22 5.649 6.043 5.753 1.00 0.00 C ATOM 328 CD ARG A 22 5.891 7.427 5.252 1.00 0.00 C ATOM 329 NE ARG A 22 7.073 7.505 4.406 1.00 0.00 N ATOM 330 CZ ARG A 22 7.806 8.612 4.273 1.00 0.00 C ATOM 331 NH1 ARG A 22 7.393 9.781 4.754 1.00 0.00 N ATOM 332 NH2 ARG A 22 8.953 8.556 3.597 1.00 0.00 N ATOM 0 H ARG A 22 3.704 3.988 7.538 1.00 0.00 H new ATOM 0 HA ARG A 22 3.245 6.819 6.845 1.00 0.00 H new ATOM 0 HB2 ARG A 22 4.282 4.503 5.177 1.00 0.00 H new ATOM 0 HB3 ARG A 22 3.893 6.086 4.533 1.00 0.00 H new ATOM 0 HG2 ARG A 22 5.800 6.015 6.832 1.00 0.00 H new ATOM 0 HG3 ARG A 22 6.378 5.363 5.311 1.00 0.00 H new ATOM 0 HD2 ARG A 22 5.021 7.766 4.690 1.00 0.00 H new ATOM 0 HD3 ARG A 22 6.007 8.103 6.099 1.00 0.00 H new ATOM 0 HE ARG A 22 7.355 6.672 3.889 1.00 0.00 H new ATOM 0 HH11 ARG A 22 6.497 9.846 5.238 1.00 0.00 H new ATOM 0 HH12 ARG A 22 7.972 10.613 4.639 1.00 0.00 H new ATOM 0 HH21 ARG A 22 9.262 7.674 3.188 1.00 0.00 H new ATOM 0 HH22 ARG A 22 9.522 9.395 3.488 1.00 0.00 H new ATOM 346 N GLY A 23 1.369 4.224 6.404 1.00 0.00 N ATOM 347 CA GLY A 23 0.158 3.653 5.836 1.00 0.00 C ATOM 348 C GLY A 23 0.458 2.974 4.506 1.00 0.00 C ATOM 349 O GLY A 23 -0.417 2.829 3.654 1.00 0.00 O ATOM 0 H GLY A 23 1.829 3.629 7.093 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -0.270 2.931 6.531 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -0.586 4.436 5.691 1.00 0.00 H new ATOM 353 N GLU A 24 1.679 2.460 4.389 1.00 0.00 N ATOM 354 CA GLU A 24 2.180 1.973 3.108 1.00 0.00 C ATOM 355 C GLU A 24 1.979 0.460 3.011 1.00 0.00 C ATOM 356 O GLU A 24 1.911 -0.229 4.027 1.00 0.00 O ATOM 357 CB GLU A 24 3.653 2.348 3.009 1.00 0.00 C ATOM 358 CG GLU A 24 4.299 2.124 1.668 1.00 0.00 C ATOM 359 CD GLU A 24 4.918 3.310 0.983 1.00 0.00 C ATOM 360 OE1 GLU A 24 6.098 3.499 1.347 1.00 0.00 O ATOM 361 OE2 GLU A 24 4.302 4.078 0.264 1.00 0.00 O ATOM 0 H GLU A 24 2.338 2.370 5.163 1.00 0.00 H new ATOM 0 HA GLU A 24 1.636 2.426 2.279 1.00 0.00 H new ATOM 0 HB2 GLU A 24 3.758 3.401 3.270 1.00 0.00 H new ATOM 0 HB3 GLU A 24 4.204 1.777 3.756 1.00 0.00 H new ATOM 0 HG2 GLU A 24 5.073 1.366 1.791 1.00 0.00 H new ATOM 0 HG3 GLU A 24 3.547 1.706 0.999 1.00 0.00 H new ATOM 368 N ILE A 25 2.096 -0.051 1.790 1.00 0.00 N ATOM 369 CA ILE A 25 2.295 -1.477 1.564 1.00 0.00 C ATOM 370 C ILE A 25 3.522 -1.700 0.680 1.00 0.00 C ATOM 371 O ILE A 25 3.819 -0.875 -0.186 1.00 0.00 O ATOM 372 CB ILE A 25 1.004 -2.125 0.939 1.00 0.00 C ATOM 373 CG1 ILE A 25 -0.253 -1.562 1.651 1.00 0.00 C ATOM 374 CG2 ILE A 25 1.041 -3.669 0.963 1.00 0.00 C ATOM 375 CD1 ILE A 25 -0.813 -0.261 1.024 1.00 0.00 C ATOM 0 H ILE A 25 2.056 0.506 0.937 1.00 0.00 H new ATOM 0 HA ILE A 25 2.475 -1.968 2.521 1.00 0.00 H new ATOM 0 HB ILE A 25 0.963 -1.853 -0.116 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -1.034 -2.322 1.639 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -0.009 -1.372 2.696 1.00 0.00 H new ATOM 0 HG21 ILE A 25 0.126 -4.062 0.520 1.00 0.00 H new ATOM 0 HG22 ILE A 25 1.901 -4.021 0.393 1.00 0.00 H new ATOM 0 HG23 ILE A 25 1.123 -4.015 1.993 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -1.691 0.064 1.583 1.00 0.00 H new ATOM 0 HD12 ILE A 25 -0.051 0.518 1.060 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -1.092 -0.448 -0.013 1.00 0.00 H new ATOM 387 N VAL A 26 4.328 -2.686 1.062 1.00 0.00 N ATOM 388 CA VAL A 26 5.657 -2.853 0.487 1.00 0.00 C ATOM 389 C VAL A 26 5.882 -4.315 0.095 1.00 0.00 C ATOM 390 O VAL A 26 5.194 -5.205 0.596 1.00 0.00 O ATOM 391 CB VAL A 26 6.741 -2.309 1.439 1.00 0.00 C ATOM 392 CG1 VAL A 26 8.090 -2.132 0.750 1.00 0.00 C ATOM 393 CG2 VAL A 26 6.308 -1.019 2.116 1.00 0.00 C ATOM 0 H VAL A 26 4.083 -3.381 1.767 1.00 0.00 H new ATOM 0 HA VAL A 26 5.732 -2.263 -0.427 1.00 0.00 H new ATOM 0 HB VAL A 26 6.869 -3.067 2.212 1.00 0.00 H new ATOM 0 HG11 VAL A 26 8.816 -1.747 1.466 1.00 0.00 H new ATOM 0 HG12 VAL A 26 8.432 -3.094 0.368 1.00 0.00 H new ATOM 0 HG13 VAL A 26 7.987 -1.429 -0.077 1.00 0.00 H new ATOM 0 HG21 VAL A 26 7.101 -0.671 2.778 1.00 0.00 H new ATOM 0 HG22 VAL A 26 6.108 -0.260 1.359 1.00 0.00 H new ATOM 0 HG23 VAL A 26 5.404 -1.199 2.697 1.00 0.00 H new ATOM 403 N CYS A 27 7.066 -4.550 -0.470 1.00 0.00 N ATOM 404 CA CYS A 27 7.490 -5.902 -0.820 1.00 0.00 C ATOM 405 C CYS A 27 8.476 -6.425 0.227 1.00 0.00 C ATOM 406 O CYS A 27 9.564 -5.863 0.384 1.00 0.00 O ATOM 407 CB CYS A 27 8.081 -5.937 -2.224 1.00 0.00 C ATOM 408 SG CYS A 27 8.356 -7.591 -2.905 1.00 0.00 S ATOM 0 H CYS A 27 7.746 -3.823 -0.694 1.00 0.00 H new ATOM 0 HA CYS A 27 6.621 -6.560 -0.823 1.00 0.00 H new ATOM 0 HB2 CYS A 27 7.416 -5.392 -2.894 1.00 0.00 H new ATOM 0 HB3 CYS A 27 9.031 -5.403 -2.214 1.00 0.00 H new ATOM 413 N ALA A 28 8.265 -7.688 0.597 1.00 0.00 N ATOM 414 CA ALA A 28 9.155 -8.372 1.524 1.00 0.00 C ATOM 415 C ALA A 28 10.188 -9.195 0.758 1.00 0.00 C ATOM 416 O ALA A 28 10.658 -10.226 1.231 1.00 0.00 O ATOM 417 CB ALA A 28 8.349 -9.250 2.475 1.00 0.00 C ATOM 0 H ALA A 28 7.484 -8.255 0.267 1.00 0.00 H new ATOM 0 HA ALA A 28 9.689 -7.629 2.117 1.00 0.00 H new ATOM 0 HB1 ALA A 28 9.025 -9.757 3.164 1.00 0.00 H new ATOM 0 HB2 ALA A 28 7.653 -8.630 3.040 1.00 0.00 H new ATOM 0 HB3 ALA A 28 7.792 -9.991 1.902 1.00 0.00 H new ATOM 423 N LYS A 29 10.523 -8.724 -0.440 1.00 0.00 N ATOM 424 CA LYS A 29 11.243 -9.541 -1.408 1.00 0.00 C ATOM 425 C LYS A 29 12.214 -8.687 -2.214 1.00 0.00 C ATOM 426 O LYS A 29 13.323 -9.116 -2.528 1.00 0.00 O ATOM 427 CB LYS A 29 10.298 -10.266 -2.365 1.00 0.00 C ATOM 428 CG LYS A 29 10.494 -11.783 -2.399 1.00 0.00 C ATOM 429 CD LYS A 29 11.573 -12.222 -3.371 1.00 0.00 C ATOM 430 CE LYS A 29 12.291 -13.448 -2.986 1.00 0.00 C ATOM 431 NZ LYS A 29 13.259 -13.190 -1.890 1.00 0.00 N ATOM 0 H LYS A 29 10.307 -7.781 -0.762 1.00 0.00 H new ATOM 0 HA LYS A 29 11.794 -10.290 -0.839 1.00 0.00 H new ATOM 0 HB2 LYS A 29 9.269 -10.049 -2.078 1.00 0.00 H new ATOM 0 HB3 LYS A 29 10.439 -9.869 -3.370 1.00 0.00 H new ATOM 0 HG2 LYS A 29 10.750 -12.133 -1.399 1.00 0.00 H new ATOM 0 HG3 LYS A 29 9.552 -12.259 -2.672 1.00 0.00 H new ATOM 0 HD2 LYS A 29 11.119 -12.376 -4.350 1.00 0.00 H new ATOM 0 HD3 LYS A 29 12.296 -11.413 -3.479 1.00 0.00 H new ATOM 0 HE2 LYS A 29 11.575 -14.206 -2.669 1.00 0.00 H new ATOM 0 HE3 LYS A 29 12.818 -13.849 -3.852 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 13.784 -14.062 -1.678 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 13.926 -12.448 -2.183 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 12.746 -12.879 -1.040 1.00 0.00 H new ATOM 445 N CYS A 30 11.802 -7.452 -2.490 1.00 0.00 N ATOM 446 CA CYS A 30 12.699 -6.451 -3.041 1.00 0.00 C ATOM 447 C CYS A 30 12.717 -5.182 -2.199 1.00 0.00 C ATOM 448 O CYS A 30 13.440 -4.232 -2.517 1.00 0.00 O ATOM 449 CB CYS A 30 12.419 -6.180 -4.511 1.00 0.00 C ATOM 450 SG CYS A 30 10.788 -5.515 -4.901 1.00 0.00 S ATOM 0 H CYS A 30 10.848 -7.124 -2.339 1.00 0.00 H new ATOM 0 HA CYS A 30 13.707 -6.863 -2.997 1.00 0.00 H new ATOM 0 HB2 CYS A 30 13.171 -5.482 -4.880 1.00 0.00 H new ATOM 0 HB3 CYS A 30 12.550 -7.111 -5.062 1.00 0.00 H new ATOM 455 N GLY A 31 11.698 -5.059 -1.343 1.00 0.00 N ATOM 456 CA GLY A 31 11.585 -3.901 -0.468 1.00 0.00 C ATOM 457 C GLY A 31 10.679 -2.831 -1.068 1.00 0.00 C ATOM 458 O GLY A 31 10.570 -1.730 -0.514 1.00 0.00 O ATOM 0 H GLY A 31 10.949 -5.743 -1.242 1.00 0.00 H new ATOM 0 HA2 GLY A 31 11.191 -4.212 0.499 1.00 0.00 H new ATOM 0 HA3 GLY A 31 12.575 -3.482 -0.289 1.00 0.00 H new ATOM 462 N TYR A 32 10.353 -3.031 -2.346 1.00 0.00 N ATOM 463 CA TYR A 32 9.613 -2.038 -3.111 1.00 0.00 C ATOM 464 C TYR A 32 8.226 -1.832 -2.497 1.00 0.00 C ATOM 465 O TYR A 32 7.447 -2.785 -2.408 1.00 0.00 O ATOM 466 CB TYR A 32 9.498 -2.439 -4.595 1.00 0.00 C ATOM 467 CG TYR A 32 8.686 -1.480 -5.439 1.00 0.00 C ATOM 468 CD1 TYR A 32 9.061 -0.143 -5.583 1.00 0.00 C ATOM 469 CD2 TYR A 32 7.634 -1.955 -6.224 1.00 0.00 C ATOM 470 CE1 TYR A 32 8.367 0.716 -6.434 1.00 0.00 C ATOM 471 CE2 TYR A 32 6.922 -1.108 -7.067 1.00 0.00 C ATOM 472 CZ TYR A 32 7.307 0.220 -7.189 1.00 0.00 C ATOM 473 OH TYR A 32 6.631 1.004 -8.084 1.00 0.00 O ATOM 0 H TYR A 32 10.592 -3.873 -2.869 1.00 0.00 H new ATOM 0 HA TYR A 32 10.163 -1.098 -3.069 1.00 0.00 H new ATOM 0 HB2 TYR A 32 10.500 -2.517 -5.017 1.00 0.00 H new ATOM 0 HB3 TYR A 32 9.048 -3.430 -4.658 1.00 0.00 H new ATOM 0 HD1 TYR A 32 9.905 0.233 -5.024 1.00 0.00 H new ATOM 0 HD2 TYR A 32 7.368 -3.001 -6.176 1.00 0.00 H new ATOM 0 HE1 TYR A 32 8.649 1.756 -6.507 1.00 0.00 H new ATOM 0 HE2 TYR A 32 6.075 -1.481 -7.623 1.00 0.00 H new ATOM 0 HH TYR A 32 5.926 0.476 -8.514 1.00 0.00 H new ATOM 483 N VAL A 33 7.827 -0.563 -2.426 1.00 0.00 N ATOM 484 CA VAL A 33 6.458 -0.203 -2.103 1.00 0.00 C ATOM 485 C VAL A 33 5.498 -0.773 -3.152 1.00 0.00 C ATOM 486 O VAL A 33 5.866 -0.918 -4.318 1.00 0.00 O ATOM 487 CB VAL A 33 6.307 1.318 -1.910 1.00 0.00 C ATOM 488 CG1 VAL A 33 4.864 1.731 -1.628 1.00 0.00 C ATOM 489 CG2 VAL A 33 7.237 1.844 -0.827 1.00 0.00 C ATOM 0 H VAL A 33 8.442 0.234 -2.590 1.00 0.00 H new ATOM 0 HA VAL A 33 6.191 -0.652 -1.146 1.00 0.00 H new ATOM 0 HB VAL A 33 6.596 1.774 -2.857 1.00 0.00 H new ATOM 0 HG11 VAL A 33 4.813 2.812 -1.500 1.00 0.00 H new ATOM 0 HG12 VAL A 33 4.231 1.434 -2.464 1.00 0.00 H new ATOM 0 HG13 VAL A 33 4.517 1.241 -0.718 1.00 0.00 H new ATOM 0 HG21 VAL A 33 7.100 2.920 -0.721 1.00 0.00 H new ATOM 0 HG22 VAL A 33 7.007 1.354 0.119 1.00 0.00 H new ATOM 0 HG23 VAL A 33 8.271 1.635 -1.102 1.00 0.00 H new ATOM 499 N ILE A 34 4.217 -0.725 -2.801 1.00 0.00 N ATOM 500 CA ILE A 34 3.147 -1.097 -3.720 1.00 0.00 C ATOM 501 C ILE A 34 2.208 0.095 -3.917 1.00 0.00 C ATOM 502 O ILE A 34 2.351 0.852 -4.875 1.00 0.00 O ATOM 503 CB ILE A 34 2.394 -2.362 -3.157 1.00 0.00 C ATOM 504 CG1 ILE A 34 3.371 -3.569 -3.167 1.00 0.00 C ATOM 505 CG2 ILE A 34 1.072 -2.670 -3.883 1.00 0.00 C ATOM 506 CD1 ILE A 34 3.677 -4.135 -4.575 1.00 0.00 C ATOM 0 H ILE A 34 3.893 -0.430 -1.880 1.00 0.00 H new ATOM 0 HA ILE A 34 3.554 -1.360 -4.696 1.00 0.00 H new ATOM 0 HB ILE A 34 2.090 -2.148 -2.133 1.00 0.00 H new ATOM 0 HG12 ILE A 34 4.308 -3.266 -2.700 1.00 0.00 H new ATOM 0 HG13 ILE A 34 2.951 -4.365 -2.552 1.00 0.00 H new ATOM 0 HG21 ILE A 34 0.611 -3.553 -3.441 1.00 0.00 H new ATOM 0 HG22 ILE A 34 0.396 -1.820 -3.785 1.00 0.00 H new ATOM 0 HG23 ILE A 34 1.271 -2.855 -4.939 1.00 0.00 H new ATOM 0 HD11 ILE A 34 4.367 -4.974 -4.488 1.00 0.00 H new ATOM 0 HD12 ILE A 34 2.751 -4.473 -5.040 1.00 0.00 H new ATOM 0 HD13 ILE A 34 4.129 -3.357 -5.190 1.00 0.00 H new ATOM 518 N GLU A 35 1.479 0.405 -2.847 1.00 0.00 N ATOM 519 CA GLU A 35 0.595 1.561 -2.830 1.00 0.00 C ATOM 520 C GLU A 35 0.826 2.380 -1.558 1.00 0.00 C ATOM 521 O GLU A 35 1.298 1.849 -0.553 1.00 0.00 O ATOM 522 CB GLU A 35 -0.840 1.057 -2.920 1.00 0.00 C ATOM 523 CG GLU A 35 -1.914 2.096 -2.743 1.00 0.00 C ATOM 524 CD GLU A 35 -2.582 2.628 -3.981 1.00 0.00 C ATOM 525 OE1 GLU A 35 -2.069 3.434 -4.735 1.00 0.00 O ATOM 526 OE2 GLU A 35 -3.781 2.282 -4.050 1.00 0.00 O ATOM 0 H GLU A 35 1.486 -0.132 -1.980 1.00 0.00 H new ATOM 0 HA GLU A 35 0.799 2.217 -3.676 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -0.978 0.582 -3.891 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -0.981 0.284 -2.164 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -2.686 1.674 -2.100 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -1.479 2.940 -2.207 1.00 0.00 H new ATOM 533 N GLU A 36 0.796 3.699 -1.734 1.00 0.00 N ATOM 534 CA GLU A 36 1.006 4.620 -0.624 1.00 0.00 C ATOM 535 C GLU A 36 -0.151 4.520 0.370 1.00 0.00 C ATOM 536 O GLU A 36 -1.052 3.699 0.201 1.00 0.00 O ATOM 537 CB GLU A 36 1.128 6.026 -1.200 1.00 0.00 C ATOM 538 CG GLU A 36 0.070 6.420 -2.197 1.00 0.00 C ATOM 539 CD GLU A 36 0.034 7.854 -2.646 1.00 0.00 C ATOM 540 OE1 GLU A 36 0.789 8.324 -3.479 1.00 0.00 O ATOM 541 OE2 GLU A 36 -0.740 8.544 -1.947 1.00 0.00 O ATOM 0 H GLU A 36 0.629 4.151 -2.633 1.00 0.00 H new ATOM 0 HA GLU A 36 1.917 4.370 -0.081 1.00 0.00 H new ATOM 0 HB2 GLU A 36 1.107 6.739 -0.376 1.00 0.00 H new ATOM 0 HB3 GLU A 36 2.103 6.119 -1.678 1.00 0.00 H new ATOM 0 HG2 GLU A 36 0.193 5.794 -3.081 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -0.902 6.178 -1.768 1.00 0.00 H new ATOM 548 N ASN A 37 -0.267 5.562 1.193 1.00 0.00 N ATOM 549 CA ASN A 37 -1.307 5.611 2.212 1.00 0.00 C ATOM 550 C ASN A 37 -2.690 5.578 1.564 1.00 0.00 C ATOM 551 O ASN A 37 -2.867 6.039 0.437 1.00 0.00 O ATOM 552 CB ASN A 37 -1.098 6.778 3.174 1.00 0.00 C ATOM 553 CG ASN A 37 -1.266 8.135 2.517 1.00 0.00 C ATOM 554 OD1 ASN A 37 -1.849 8.245 1.428 1.00 0.00 O ATOM 555 ND2 ASN A 37 -0.801 9.183 3.197 1.00 0.00 N ATOM 0 H ASN A 37 0.345 6.378 1.172 1.00 0.00 H new ATOM 0 HA ASN A 37 -1.238 4.718 2.833 1.00 0.00 H new ATOM 0 HB2 ASN A 37 -1.806 6.691 3.999 1.00 0.00 H new ATOM 0 HB3 ASN A 37 -0.098 6.711 3.603 1.00 0.00 H new ATOM 0 HD21 ASN A 37 -0.919 10.125 2.825 1.00 0.00 H new ATOM 0 HD22 ASN A 37 -0.328 9.043 4.090 1.00 0.00 H new ATOM 562 N ILE A 38 -3.603 4.862 2.211 1.00 0.00 N ATOM 563 CA ILE A 38 -4.877 4.503 1.604 1.00 0.00 C ATOM 564 C ILE A 38 -6.009 5.320 2.222 1.00 0.00 C ATOM 565 O ILE A 38 -6.321 5.175 3.401 1.00 0.00 O ATOM 566 CB ILE A 38 -5.131 2.954 1.747 1.00 0.00 C ATOM 567 CG1 ILE A 38 -3.938 2.185 1.121 1.00 0.00 C ATOM 568 CG2 ILE A 38 -6.485 2.515 1.149 1.00 0.00 C ATOM 569 CD1 ILE A 38 -3.738 0.755 1.677 1.00 0.00 C ATOM 0 H ILE A 38 -3.482 4.517 3.163 1.00 0.00 H new ATOM 0 HA ILE A 38 -4.845 4.737 0.540 1.00 0.00 H new ATOM 0 HB ILE A 38 -5.195 2.710 2.807 1.00 0.00 H new ATOM 0 HG12 ILE A 38 -4.085 2.125 0.043 1.00 0.00 H new ATOM 0 HG13 ILE A 38 -3.025 2.757 1.287 1.00 0.00 H new ATOM 0 HG21 ILE A 38 -6.607 1.439 1.275 1.00 0.00 H new ATOM 0 HG22 ILE A 38 -7.295 3.035 1.661 1.00 0.00 H new ATOM 0 HG23 ILE A 38 -6.511 2.761 0.087 1.00 0.00 H new ATOM 0 HD11 ILE A 38 -2.884 0.290 1.185 1.00 0.00 H new ATOM 0 HD12 ILE A 38 -3.556 0.804 2.751 1.00 0.00 H new ATOM 0 HD13 ILE A 38 -4.633 0.162 1.487 1.00 0.00 H new ATOM 581 N ILE A 39 -6.700 6.070 1.369 1.00 0.00 N ATOM 582 CA ILE A 39 -7.941 6.729 1.753 1.00 0.00 C ATOM 583 C ILE A 39 -7.690 7.716 2.888 1.00 0.00 C ATOM 584 O ILE A 39 -8.020 7.446 4.042 1.00 0.00 O ATOM 585 CB ILE A 39 -9.029 5.656 2.139 1.00 0.00 C ATOM 586 CG1 ILE A 39 -9.041 4.537 1.067 1.00 0.00 C ATOM 587 CG2 ILE A 39 -10.427 6.277 2.352 1.00 0.00 C ATOM 588 CD1 ILE A 39 -9.655 3.198 1.545 1.00 0.00 C ATOM 0 H ILE A 39 -6.419 6.236 0.403 1.00 0.00 H new ATOM 0 HA ILE A 39 -8.322 7.297 0.905 1.00 0.00 H new ATOM 0 HB ILE A 39 -8.761 5.221 3.102 1.00 0.00 H new ATOM 0 HG12 ILE A 39 -9.598 4.889 0.199 1.00 0.00 H new ATOM 0 HG13 ILE A 39 -8.018 4.356 0.737 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -11.137 5.493 2.616 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -10.381 7.010 3.157 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -10.751 6.766 1.434 1.00 0.00 H new ATOM 0 HD11 ILE A 39 -9.623 2.472 0.732 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -9.085 2.819 2.393 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -10.690 3.359 1.846 1.00 0.00 H new ATOM 600 N ASP A 40 -7.307 8.931 2.507 1.00 0.00 N ATOM 601 CA ASP A 40 -6.979 9.967 3.476 1.00 0.00 C ATOM 602 C ASP A 40 -7.306 11.346 2.909 1.00 0.00 C ATOM 603 O ASP A 40 -8.414 11.851 3.084 1.00 0.00 O ATOM 604 CB ASP A 40 -5.548 9.827 3.990 1.00 0.00 C ATOM 605 CG ASP A 40 -5.169 10.888 5.005 1.00 0.00 C ATOM 606 OD1 ASP A 40 -5.885 11.103 5.995 1.00 0.00 O ATOM 607 OD2 ASP A 40 -4.127 11.536 4.767 1.00 0.00 O ATOM 0 H ASP A 40 -7.217 9.221 1.533 1.00 0.00 H new ATOM 0 HA ASP A 40 -7.606 9.841 4.359 1.00 0.00 H new ATOM 0 HB2 ASP A 40 -5.426 8.842 4.441 1.00 0.00 H new ATOM 0 HB3 ASP A 40 -4.860 9.879 3.146 1.00 0.00 H new ATOM 612 N MET A 41 -6.279 12.002 2.378 1.00 0.00 N ATOM 613 CA MET A 41 -6.370 13.405 2.001 1.00 0.00 C ATOM 614 C MET A 41 -6.579 14.275 3.238 1.00 0.00 C ATOM 615 O MET A 41 -5.617 14.731 3.854 1.00 0.00 O ATOM 616 CB MET A 41 -7.468 13.624 0.962 1.00 0.00 C ATOM 617 CG MET A 41 -7.099 12.984 -0.352 1.00 0.00 C ATOM 618 SD MET A 41 -8.573 13.064 -1.432 1.00 0.00 S ATOM 619 CE MET A 41 -8.331 14.688 -2.168 1.00 0.00 C ATOM 0 H MET A 41 -5.368 11.579 2.199 1.00 0.00 H new ATOM 0 HA MET A 41 -5.429 13.702 1.539 1.00 0.00 H new ATOM 0 HB2 MET A 41 -8.407 13.205 1.325 1.00 0.00 H new ATOM 0 HB3 MET A 41 -7.631 14.692 0.818 1.00 0.00 H new ATOM 0 HG2 MET A 41 -6.259 13.505 -0.810 1.00 0.00 H new ATOM 0 HG3 MET A 41 -6.789 11.950 -0.202 1.00 0.00 H new ATOM 0 HE1 MET A 41 -9.147 14.899 -2.859 1.00 0.00 H new ATOM 0 HE2 MET A 41 -8.315 15.444 -1.383 1.00 0.00 H new ATOM 0 HE3 MET A 41 -7.384 14.705 -2.708 1.00 0.00 H new ATOM 629 N GLY A 42 -7.825 14.317 3.699 1.00 0.00 N ATOM 630 CA GLY A 42 -8.164 14.944 4.963 1.00 0.00 C ATOM 631 C GLY A 42 -9.487 15.725 4.823 1.00 0.00 C ATOM 632 O GLY A 42 -9.699 16.468 3.852 1.00 0.00 O ATOM 0 H GLY A 42 -8.623 13.917 3.205 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -8.259 14.186 5.741 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -7.364 15.618 5.271 1.00 0.00 H new ATOM 636 N PRO A 43 -10.294 15.677 5.902 1.00 0.00 N ATOM 637 CA PRO A 43 -11.595 16.389 5.955 1.00 0.00 C ATOM 638 C PRO A 43 -11.478 17.895 5.728 1.00 0.00 C ATOM 639 O PRO A 43 -12.189 18.452 4.886 1.00 0.00 O ATOM 640 CB PRO A 43 -12.226 16.039 7.297 1.00 0.00 C ATOM 641 CG PRO A 43 -11.453 14.904 7.903 1.00 0.00 C ATOM 642 CD PRO A 43 -10.149 14.829 7.121 1.00 0.00 C ATOM 0 HA PRO A 43 -12.232 16.063 5.133 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -12.212 16.904 7.960 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -13.270 15.758 7.163 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -11.265 15.080 8.962 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -12.008 13.969 7.829 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -9.317 15.179 7.732 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -9.929 13.798 6.844 1.00 0.00 H new ATOM 650 N GLU A 44 -10.353 18.442 6.183 1.00 0.00 N ATOM 651 CA GLU A 44 -10.024 19.840 5.966 1.00 0.00 C ATOM 652 C GLU A 44 -11.101 20.749 6.560 1.00 0.00 C ATOM 653 O GLU A 44 -10.848 21.467 7.526 1.00 0.00 O ATOM 654 CB GLU A 44 -9.853 20.073 4.470 1.00 0.00 C ATOM 655 CG GLU A 44 -8.703 19.351 3.821 1.00 0.00 C ATOM 656 CD GLU A 44 -7.765 20.158 2.967 1.00 0.00 C ATOM 657 OE1 GLU A 44 -8.018 20.512 1.828 1.00 0.00 O ATOM 658 OE2 GLU A 44 -6.781 20.573 3.616 1.00 0.00 O ATOM 0 H GLU A 44 -9.649 17.926 6.711 1.00 0.00 H new ATOM 0 HA GLU A 44 -9.091 20.085 6.472 1.00 0.00 H new ATOM 0 HB2 GLU A 44 -10.774 19.776 3.968 1.00 0.00 H new ATOM 0 HB3 GLU A 44 -9.728 21.142 4.300 1.00 0.00 H new ATOM 0 HG2 GLU A 44 -8.117 18.878 4.609 1.00 0.00 H new ATOM 0 HG3 GLU A 44 -9.114 18.551 3.205 1.00 0.00 H new ATOM 665 N TRP A 45 -12.204 20.875 5.828 1.00 0.00 N ATOM 666 CA TRP A 45 -13.183 21.925 6.075 1.00 0.00 C ATOM 667 C TRP A 45 -12.595 23.290 5.725 1.00 0.00 C ATOM 668 O TRP A 45 -12.517 23.653 4.550 1.00 0.00 O ATOM 669 CB TRP A 45 -13.719 21.866 7.504 1.00 0.00 C ATOM 670 CG TRP A 45 -14.996 21.117 7.667 1.00 0.00 C ATOM 671 CD1 TRP A 45 -15.156 19.766 7.811 1.00 0.00 C ATOM 672 CD2 TRP A 45 -16.303 21.691 7.845 1.00 0.00 C ATOM 673 NE1 TRP A 45 -16.479 19.462 8.027 1.00 0.00 N ATOM 674 CE2 TRP A 45 -17.202 20.622 8.055 1.00 0.00 C ATOM 675 CE3 TRP A 45 -16.782 22.997 7.825 1.00 0.00 C ATOM 676 CZ2 TRP A 45 -18.559 20.825 8.257 1.00 0.00 C ATOM 677 CZ3 TRP A 45 -18.135 23.197 8.008 1.00 0.00 C ATOM 678 CH2 TRP A 45 -19.009 22.137 8.232 1.00 0.00 C ATOM 0 H TRP A 45 -12.442 20.256 5.053 1.00 0.00 H new ATOM 0 HA TRP A 45 -14.041 21.762 5.423 1.00 0.00 H new ATOM 0 HB2 TRP A 45 -12.963 21.408 8.141 1.00 0.00 H new ATOM 0 HB3 TRP A 45 -13.864 22.885 7.864 1.00 0.00 H new ATOM 0 HD1 TRP A 45 -14.357 19.041 7.762 1.00 0.00 H new ATOM 0 HE1 TRP A 45 -16.860 18.523 8.147 1.00 0.00 H new ATOM 0 HE3 TRP A 45 -16.114 23.831 7.671 1.00 0.00 H new ATOM 0 HZ2 TRP A 45 -19.234 19.999 8.426 1.00 0.00 H new ATOM 0 HZ3 TRP A 45 -18.526 24.203 7.977 1.00 0.00 H new ATOM 0 HH2 TRP A 45 -20.058 22.340 8.389 1.00 0.00 H new ATOM 689 N ARG A 46 -11.980 23.915 6.723 1.00 0.00 N ATOM 690 CA ARG A 46 -11.190 25.119 6.512 1.00 0.00 C ATOM 691 C ARG A 46 -12.079 26.260 6.022 1.00 0.00 C ATOM 692 O ARG A 46 -12.586 27.048 6.817 1.00 0.00 O ATOM 693 CB ARG A 46 -10.048 24.884 5.515 1.00 0.00 C ATOM 694 CG ARG A 46 -8.654 24.933 6.124 1.00 0.00 C ATOM 695 CD ARG A 46 -8.307 26.305 6.595 1.00 0.00 C ATOM 696 NE ARG A 46 -8.615 26.495 8.006 1.00 0.00 N ATOM 697 CZ ARG A 46 -7.701 26.398 8.973 1.00 0.00 C ATOM 698 NH1 ARG A 46 -6.481 25.926 8.732 1.00 0.00 N ATOM 699 NH2 ARG A 46 -8.035 26.731 10.220 1.00 0.00 N ATOM 0 H ARG A 46 -12.015 23.603 7.693 1.00 0.00 H new ATOM 0 HA ARG A 46 -10.748 25.390 7.471 1.00 0.00 H new ATOM 0 HB2 ARG A 46 -10.190 23.912 5.043 1.00 0.00 H new ATOM 0 HB3 ARG A 46 -10.112 25.634 4.726 1.00 0.00 H new ATOM 0 HG2 ARG A 46 -8.597 24.236 6.960 1.00 0.00 H new ATOM 0 HG3 ARG A 46 -7.922 24.606 5.385 1.00 0.00 H new ATOM 0 HD2 ARG A 46 -7.245 26.487 6.429 1.00 0.00 H new ATOM 0 HD3 ARG A 46 -8.853 27.040 6.003 1.00 0.00 H new ATOM 0 HE ARG A 46 -9.577 26.713 8.268 1.00 0.00 H new ATOM 0 HH11 ARG A 46 -6.226 25.628 7.790 1.00 0.00 H new ATOM 0 HH12 ARG A 46 -5.800 25.862 9.489 1.00 0.00 H new ATOM 0 HH21 ARG A 46 -8.980 27.055 10.426 1.00 0.00 H new ATOM 0 HH22 ARG A 46 -7.346 26.661 10.969 1.00 0.00 H new ATOM 713 N ALA A 47 -12.365 26.242 4.725 1.00 0.00 N ATOM 714 CA ALA A 47 -13.391 27.103 4.151 1.00 0.00 C ATOM 715 C ALA A 47 -13.692 26.679 2.715 1.00 0.00 C ATOM 716 O ALA A 47 -13.230 25.636 2.257 1.00 0.00 O ATOM 717 CB ALA A 47 -12.953 28.562 4.211 1.00 0.00 C ATOM 0 H ALA A 47 -11.898 25.638 4.049 1.00 0.00 H new ATOM 0 HA ALA A 47 -14.306 27.001 4.735 1.00 0.00 H new ATOM 0 HB1 ALA A 47 -13.729 29.193 3.779 1.00 0.00 H new ATOM 0 HB2 ALA A 47 -12.788 28.850 5.249 1.00 0.00 H new ATOM 0 HB3 ALA A 47 -12.028 28.688 3.648 1.00 0.00 H new ATOM 723 N PHE A 48 -14.329 27.582 1.978 1.00 0.00 N ATOM 724 CA PHE A 48 -14.480 27.435 0.536 1.00 0.00 C ATOM 725 C PHE A 48 -13.260 28.002 -0.185 1.00 0.00 C ATOM 726 O PHE A 48 -13.101 29.215 -0.294 1.00 0.00 O ATOM 727 CB PHE A 48 -15.756 28.113 -0.027 1.00 0.00 C ATOM 728 CG PHE A 48 -17.015 27.469 0.477 1.00 0.00 C ATOM 729 CD1 PHE A 48 -17.178 26.088 0.589 1.00 0.00 C ATOM 730 CD2 PHE A 48 -18.050 28.317 0.881 1.00 0.00 C ATOM 731 CE1 PHE A 48 -18.387 25.551 1.044 1.00 0.00 C ATOM 732 CE2 PHE A 48 -19.255 27.806 1.334 1.00 0.00 C ATOM 733 CZ PHE A 48 -19.437 26.422 1.383 1.00 0.00 C ATOM 0 H PHE A 48 -14.751 28.429 2.359 1.00 0.00 H new ATOM 0 HA PHE A 48 -14.574 26.364 0.355 1.00 0.00 H new ATOM 0 HB2 PHE A 48 -15.755 29.168 0.248 1.00 0.00 H new ATOM 0 HB3 PHE A 48 -15.738 28.067 -1.116 1.00 0.00 H new ATOM 0 HD1 PHE A 48 -16.365 25.429 0.323 1.00 0.00 H new ATOM 0 HD2 PHE A 48 -17.908 29.387 0.839 1.00 0.00 H new ATOM 0 HE1 PHE A 48 -18.512 24.482 1.134 1.00 0.00 H new ATOM 0 HE2 PHE A 48 -20.046 28.471 1.646 1.00 0.00 H new ATOM 0 HZ PHE A 48 -20.392 26.018 1.684 1.00 0.00 H new ATOM 743 N ASP A 49 -12.486 27.104 -0.785 1.00 0.00 N ATOM 744 CA ASP A 49 -11.398 27.493 -1.669 1.00 0.00 C ATOM 745 C ASP A 49 -11.726 27.119 -3.112 1.00 0.00 C ATOM 746 O ASP A 49 -11.962 27.989 -3.949 1.00 0.00 O ATOM 747 CB ASP A 49 -10.054 26.961 -1.177 1.00 0.00 C ATOM 748 CG ASP A 49 -8.885 27.857 -1.541 1.00 0.00 C ATOM 749 OD1 ASP A 49 -8.402 27.699 -2.684 1.00 0.00 O ATOM 750 OD2 ASP A 49 -8.451 28.693 -0.735 1.00 0.00 O ATOM 0 H ASP A 49 -12.595 26.096 -0.673 1.00 0.00 H new ATOM 0 HA ASP A 49 -11.294 28.578 -1.649 1.00 0.00 H new ATOM 0 HB2 ASP A 49 -10.091 26.846 -0.094 1.00 0.00 H new ATOM 0 HB3 ASP A 49 -9.888 25.969 -1.598 1.00 0.00 H new ATOM 755 N ALA A 50 -11.492 25.847 -3.431 1.00 0.00 N ATOM 756 CA ALA A 50 -11.759 25.332 -4.766 1.00 0.00 C ATOM 757 C ALA A 50 -12.923 24.343 -4.727 1.00 0.00 C ATOM 758 O ALA A 50 -13.810 24.479 -3.872 1.00 0.00 O ATOM 759 CB ALA A 50 -10.507 24.682 -5.344 1.00 0.00 C ATOM 760 OXT ALA A 50 -13.089 23.560 -5.675 1.00 0.00 O ATOM 0 H ALA A 50 -11.118 25.156 -2.780 1.00 0.00 H new ATOM 0 HA ALA A 50 -12.039 26.162 -5.415 1.00 0.00 H new ATOM 0 HB1 ALA A 50 -10.722 24.302 -6.343 1.00 0.00 H new ATOM 0 HB2 ALA A 50 -9.707 25.420 -5.402 1.00 0.00 H new ATOM 0 HB3 ALA A 50 -10.195 23.859 -4.702 1.00 0.00 H new TER 766 ALA A 50 HETATM 767 ZN ZN A 51 9.288 -7.297 -5.043 1.00 0.00 ZN