USER MOD reduce.3.24.130724 H: found=0, std=0, add=341, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 343 hydrogens (2 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 ALA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ -98:sc= -0.324 (180deg=-0.876) USER MOD Single : A 14 THR OG1 : rot -59:sc= 1.28 USER MOD Single : A 18 THR OG1 : rot -118:sc= -1.27! USER MOD Single : A 20 THR OG1 : rot 153:sc= 0.981 USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 27 ASN : amide:sc= -0.0588 K(o=-0.059,f=-2!) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 SER OG : rot 180:sc= 0.0886 USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD Single : A 37 TYR OH : rot 180:sc= 0 USER MOD Single : A 38 THR OG1 : rot 180:sc= -0.256 USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 3.552 -2.471 7.570 1.00 0.00 N ATOM 2 CA ALA A 1 4.517 -1.426 7.124 1.00 0.00 C ATOM 3 C ALA A 1 3.779 -0.367 6.304 1.00 0.00 C ATOM 4 O ALA A 1 3.477 -0.565 5.144 1.00 0.00 O ATOM 5 CB ALA A 1 5.605 -2.071 6.262 1.00 0.00 C ATOM 0 H1 ALA A 1 4.054 -3.191 8.128 1.00 0.00 H new ATOM 0 H2 ALA A 1 2.812 -2.033 8.155 1.00 0.00 H new ATOM 0 H3 ALA A 1 3.116 -2.919 6.739 1.00 0.00 H new ATOM 0 HA ALA A 1 4.974 -0.958 7.996 1.00 0.00 H new ATOM 0 HB1 ALA A 1 6.311 -1.307 5.936 1.00 0.00 H new ATOM 0 HB2 ALA A 1 6.132 -2.826 6.846 1.00 0.00 H new ATOM 0 HB3 ALA A 1 5.148 -2.539 5.390 1.00 0.00 H new ATOM 13 N ALA A 2 3.484 0.758 6.897 1.00 0.00 N ATOM 14 CA ALA A 2 2.765 1.829 6.150 1.00 0.00 C ATOM 15 C ALA A 2 3.379 1.977 4.757 1.00 0.00 C ATOM 16 O ALA A 2 4.515 2.382 4.608 1.00 0.00 O ATOM 17 CB ALA A 2 2.891 3.152 6.907 1.00 0.00 C ATOM 0 H ALA A 2 3.710 0.982 7.866 1.00 0.00 H new ATOM 0 HA ALA A 2 1.712 1.564 6.057 1.00 0.00 H new ATOM 0 HB1 ALA A 2 2.365 3.935 6.361 1.00 0.00 H new ATOM 0 HB2 ALA A 2 2.454 3.046 7.900 1.00 0.00 H new ATOM 0 HB3 ALA A 2 3.944 3.419 7.000 1.00 0.00 H new ATOM 23 N CYS A 3 2.638 1.651 3.734 1.00 0.00 N ATOM 24 CA CYS A 3 3.182 1.771 2.352 1.00 0.00 C ATOM 25 C CYS A 3 2.256 2.655 1.512 1.00 0.00 C ATOM 26 O CYS A 3 2.575 3.020 0.397 1.00 0.00 O ATOM 27 CB CYS A 3 3.274 0.380 1.719 1.00 0.00 C ATOM 28 SG CYS A 3 3.665 0.541 -0.044 1.00 0.00 S ATOM 0 H CYS A 3 1.680 1.307 3.795 1.00 0.00 H new ATOM 0 HA CYS A 3 4.174 2.220 2.390 1.00 0.00 H new ATOM 0 HB2 CYS A 3 4.042 -0.209 2.220 1.00 0.00 H new ATOM 0 HB3 CYS A 3 2.331 -0.152 1.846 1.00 0.00 H new ATOM 33 N LYS A 4 1.112 3.001 2.035 1.00 0.00 N ATOM 34 CA LYS A 4 0.172 3.860 1.261 1.00 0.00 C ATOM 35 C LYS A 4 -0.039 3.257 -0.129 1.00 0.00 C ATOM 36 O LYS A 4 0.427 2.175 -0.424 1.00 0.00 O ATOM 37 CB LYS A 4 0.758 5.266 1.125 1.00 0.00 C ATOM 38 CG LYS A 4 -0.141 6.267 1.852 1.00 0.00 C ATOM 39 CD LYS A 4 0.274 7.692 1.480 1.00 0.00 C ATOM 40 CE LYS A 4 0.341 7.823 -0.043 1.00 0.00 C ATOM 41 NZ LYS A 4 1.762 7.760 -0.486 1.00 0.00 N ATOM 0 H LYS A 4 0.788 2.727 2.963 1.00 0.00 H new ATOM 0 HA LYS A 4 -0.784 3.916 1.783 1.00 0.00 H new ATOM 0 HB2 LYS A 4 1.764 5.294 1.544 1.00 0.00 H new ATOM 0 HB3 LYS A 4 0.843 5.536 0.072 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -1.183 6.098 1.582 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -0.064 6.124 2.930 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -0.441 8.408 1.886 1.00 0.00 H new ATOM 0 HD3 LYS A 4 1.244 7.926 1.919 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -0.233 7.024 -0.513 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -0.107 8.765 -0.358 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 2.123 8.724 -0.633 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 2.332 7.284 0.242 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 1.825 7.228 -1.377 1.00 0.00 H new ATOM 55 N CYS A 5 -0.738 3.949 -0.986 1.00 0.00 N ATOM 56 CA CYS A 5 -0.978 3.416 -2.356 1.00 0.00 C ATOM 57 C CYS A 5 -0.883 4.556 -3.372 1.00 0.00 C ATOM 58 O CYS A 5 -0.971 5.717 -3.025 1.00 0.00 O ATOM 59 CB CYS A 5 -2.370 2.786 -2.421 1.00 0.00 C ATOM 60 SG CYS A 5 -2.311 1.112 -1.726 1.00 0.00 S ATOM 0 H CYS A 5 -1.153 4.861 -0.796 1.00 0.00 H new ATOM 0 HA CYS A 5 -0.227 2.661 -2.589 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -3.083 3.396 -1.867 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -2.716 2.750 -3.454 1.00 0.00 H new ATOM 65 N ASP A 6 -0.707 4.234 -4.623 1.00 0.00 N ATOM 66 CA ASP A 6 -0.607 5.299 -5.660 1.00 0.00 C ATOM 67 C ASP A 6 -1.962 5.994 -5.809 1.00 0.00 C ATOM 68 O ASP A 6 -2.079 7.015 -6.456 1.00 0.00 O ATOM 69 CB ASP A 6 -0.206 4.673 -6.997 1.00 0.00 C ATOM 70 CG ASP A 6 -0.163 5.757 -8.076 1.00 0.00 C ATOM 71 OD1 ASP A 6 0.470 6.774 -7.842 1.00 0.00 O ATOM 72 OD2 ASP A 6 -0.762 5.552 -9.118 1.00 0.00 O ATOM 0 H ASP A 6 -0.628 3.279 -4.973 1.00 0.00 H new ATOM 0 HA ASP A 6 0.145 6.029 -5.360 1.00 0.00 H new ATOM 0 HB2 ASP A 6 0.769 4.194 -6.908 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -0.918 3.896 -7.275 1.00 0.00 H new ATOM 77 N ASP A 7 -2.987 5.450 -5.212 1.00 0.00 N ATOM 78 CA ASP A 7 -4.333 6.080 -5.321 1.00 0.00 C ATOM 79 C ASP A 7 -4.556 7.013 -4.128 1.00 0.00 C ATOM 80 O ASP A 7 -5.467 7.816 -4.119 1.00 0.00 O ATOM 81 CB ASP A 7 -5.408 4.991 -5.324 1.00 0.00 C ATOM 82 CG ASP A 7 -5.654 4.521 -6.759 1.00 0.00 C ATOM 83 OD1 ASP A 7 -4.877 3.711 -7.238 1.00 0.00 O ATOM 84 OD2 ASP A 7 -6.616 4.979 -7.355 1.00 0.00 O ATOM 0 H ASP A 7 -2.951 4.597 -4.654 1.00 0.00 H new ATOM 0 HA ASP A 7 -4.393 6.652 -6.247 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -5.092 4.152 -4.704 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -6.332 5.376 -4.893 1.00 0.00 H new ATOM 89 N GLU A 8 -3.731 6.913 -3.122 1.00 0.00 N ATOM 90 CA GLU A 8 -3.897 7.794 -1.932 1.00 0.00 C ATOM 91 C GLU A 8 -3.522 9.230 -2.304 1.00 0.00 C ATOM 92 O GLU A 8 -4.371 10.088 -2.444 1.00 0.00 O ATOM 93 CB GLU A 8 -2.987 7.305 -0.804 1.00 0.00 C ATOM 94 CG GLU A 8 -3.226 5.812 -0.567 1.00 0.00 C ATOM 95 CD GLU A 8 -4.687 5.586 -0.171 1.00 0.00 C ATOM 96 OE1 GLU A 8 -4.984 5.696 1.008 1.00 0.00 O ATOM 97 OE2 GLU A 8 -5.483 5.307 -1.052 1.00 0.00 O ATOM 0 H GLU A 8 -2.949 6.259 -3.073 1.00 0.00 H new ATOM 0 HA GLU A 8 -4.935 7.764 -1.600 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -1.943 7.481 -1.063 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -3.188 7.866 0.109 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -2.991 5.247 -1.469 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -2.564 5.447 0.219 1.00 0.00 H new ATOM 104 N GLY A 9 -2.256 9.499 -2.466 1.00 0.00 N ATOM 105 CA GLY A 9 -1.826 10.879 -2.829 1.00 0.00 C ATOM 106 C GLY A 9 -0.319 11.022 -2.604 1.00 0.00 C ATOM 107 O GLY A 9 0.351 10.064 -2.276 1.00 0.00 O ATOM 0 H GLY A 9 -1.500 8.822 -2.363 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -2.070 11.084 -3.871 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -2.365 11.609 -2.226 1.00 0.00 H new ATOM 111 N PRO A 10 0.167 12.223 -2.788 1.00 0.00 N ATOM 112 CA PRO A 10 1.611 12.539 -2.612 1.00 0.00 C ATOM 113 C PRO A 10 1.944 12.733 -1.129 1.00 0.00 C ATOM 114 O PRO A 10 2.321 11.805 -0.442 1.00 0.00 O ATOM 115 CB PRO A 10 1.752 13.846 -3.385 1.00 0.00 C ATOM 116 CG PRO A 10 0.366 14.493 -3.438 1.00 0.00 C ATOM 117 CD PRO A 10 -0.672 13.388 -3.191 1.00 0.00 C ATOM 0 HA PRO A 10 2.283 11.754 -2.961 1.00 0.00 H new ATOM 0 HB2 PRO A 10 2.467 14.507 -2.895 1.00 0.00 H new ATOM 0 HB3 PRO A 10 2.128 13.659 -4.391 1.00 0.00 H new ATOM 0 HG2 PRO A 10 0.279 15.275 -2.684 1.00 0.00 H new ATOM 0 HG3 PRO A 10 0.200 14.964 -4.407 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -1.379 13.666 -2.409 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -1.255 13.175 -4.087 1.00 0.00 H new ATOM 125 N ASP A 11 1.807 13.932 -0.633 1.00 0.00 N ATOM 126 CA ASP A 11 2.115 14.183 0.803 1.00 0.00 C ATOM 127 C ASP A 11 1.470 13.093 1.660 1.00 0.00 C ATOM 128 O ASP A 11 0.288 12.833 1.564 1.00 0.00 O ATOM 129 CB ASP A 11 1.561 15.550 1.212 1.00 0.00 C ATOM 130 CG ASP A 11 2.700 16.571 1.252 1.00 0.00 C ATOM 131 OD1 ASP A 11 3.010 17.123 0.209 1.00 0.00 O ATOM 132 OD2 ASP A 11 3.241 16.783 2.324 1.00 0.00 O ATOM 0 H ASP A 11 1.495 14.748 -1.160 1.00 0.00 H new ATOM 0 HA ASP A 11 3.195 14.170 0.951 1.00 0.00 H new ATOM 0 HB2 ASP A 11 0.796 15.870 0.505 1.00 0.00 H new ATOM 0 HB3 ASP A 11 1.084 15.483 2.190 1.00 0.00 H new ATOM 137 N ILE A 12 2.238 12.452 2.498 1.00 0.00 N ATOM 138 CA ILE A 12 1.668 11.377 3.360 1.00 0.00 C ATOM 139 C ILE A 12 0.669 11.987 4.346 1.00 0.00 C ATOM 140 O ILE A 12 -0.064 11.285 5.016 1.00 0.00 O ATOM 141 CB ILE A 12 2.799 10.682 4.127 1.00 0.00 C ATOM 142 CG1 ILE A 12 3.254 11.558 5.301 1.00 0.00 C ATOM 143 CG2 ILE A 12 3.981 10.444 3.187 1.00 0.00 C ATOM 144 CD1 ILE A 12 3.915 12.830 4.766 1.00 0.00 C ATOM 0 H ILE A 12 3.235 12.626 2.623 1.00 0.00 H new ATOM 0 HA ILE A 12 1.154 10.645 2.737 1.00 0.00 H new ATOM 0 HB ILE A 12 2.435 9.729 4.511 1.00 0.00 H new ATOM 0 HG12 ILE A 12 2.400 11.816 5.928 1.00 0.00 H new ATOM 0 HG13 ILE A 12 3.955 11.008 5.928 1.00 0.00 H new ATOM 0 HG21 ILE A 12 4.785 9.950 3.732 1.00 0.00 H new ATOM 0 HG22 ILE A 12 3.664 9.813 2.357 1.00 0.00 H new ATOM 0 HG23 ILE A 12 4.337 11.399 2.801 1.00 0.00 H new ATOM 0 HD11 ILE A 12 4.238 13.451 5.601 1.00 0.00 H new ATOM 0 HD12 ILE A 12 4.779 12.563 4.158 1.00 0.00 H new ATOM 0 HD13 ILE A 12 3.200 13.383 4.157 1.00 0.00 H new ATOM 156 N ARG A 13 0.631 13.288 4.443 1.00 0.00 N ATOM 157 CA ARG A 13 -0.321 13.939 5.386 1.00 0.00 C ATOM 158 C ARG A 13 -1.640 14.214 4.663 1.00 0.00 C ATOM 159 O ARG A 13 -2.495 14.920 5.158 1.00 0.00 O ATOM 160 CB ARG A 13 0.275 15.258 5.883 1.00 0.00 C ATOM 161 CG ARG A 13 1.739 15.045 6.266 1.00 0.00 C ATOM 162 CD ARG A 13 2.242 16.254 7.057 1.00 0.00 C ATOM 163 NE ARG A 13 3.490 16.773 6.431 1.00 0.00 N ATOM 164 CZ ARG A 13 4.564 16.937 7.155 1.00 0.00 C ATOM 165 NH1 ARG A 13 4.485 17.532 8.315 1.00 0.00 N ATOM 166 NH2 ARG A 13 5.717 16.508 6.720 1.00 0.00 N ATOM 0 H ARG A 13 1.219 13.928 3.909 1.00 0.00 H new ATOM 0 HA ARG A 13 -0.502 13.281 6.236 1.00 0.00 H new ATOM 0 HB2 ARG A 13 0.198 16.019 5.106 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -0.287 15.622 6.743 1.00 0.00 H new ATOM 0 HG2 ARG A 13 1.841 14.139 6.863 1.00 0.00 H new ATOM 0 HG3 ARG A 13 2.344 14.906 5.370 1.00 0.00 H new ATOM 0 HD2 ARG A 13 1.480 17.033 7.074 1.00 0.00 H new ATOM 0 HD3 ARG A 13 2.432 15.971 8.092 1.00 0.00 H new ATOM 0 HE ARG A 13 3.506 17.000 5.437 1.00 0.00 H new ATOM 0 HH11 ARG A 13 3.584 17.869 8.655 1.00 0.00 H new ATOM 0 HH12 ARG A 13 5.324 17.660 8.881 1.00 0.00 H new ATOM 0 HH21 ARG A 13 5.780 16.044 5.814 1.00 0.00 H new ATOM 0 HH22 ARG A 13 6.556 16.637 7.286 1.00 0.00 H new ATOM 180 N THR A 14 -1.811 13.663 3.493 1.00 0.00 N ATOM 181 CA THR A 14 -3.074 13.894 2.740 1.00 0.00 C ATOM 182 C THR A 14 -3.777 12.558 2.494 1.00 0.00 C ATOM 183 O THR A 14 -4.739 12.478 1.757 1.00 0.00 O ATOM 184 CB THR A 14 -2.753 14.555 1.398 1.00 0.00 C ATOM 185 OG1 THR A 14 -2.058 13.632 0.571 1.00 0.00 O ATOM 186 CG2 THR A 14 -1.882 15.791 1.630 1.00 0.00 C ATOM 0 H THR A 14 -1.131 13.063 3.027 1.00 0.00 H new ATOM 0 HA THR A 14 -3.727 14.545 3.321 1.00 0.00 H new ATOM 0 HB THR A 14 -3.681 14.854 0.910 1.00 0.00 H new ATOM 0 HG1 THR A 14 -1.233 13.349 1.018 1.00 0.00 H new ATOM 0 HG21 THR A 14 -1.654 16.261 0.673 1.00 0.00 H new ATOM 0 HG22 THR A 14 -2.416 16.499 2.264 1.00 0.00 H new ATOM 0 HG23 THR A 14 -0.954 15.495 2.119 1.00 0.00 H new ATOM 194 N ALA A 15 -3.304 11.506 3.106 1.00 0.00 N ATOM 195 CA ALA A 15 -3.946 10.177 2.906 1.00 0.00 C ATOM 196 C ALA A 15 -3.981 9.419 4.237 1.00 0.00 C ATOM 197 O ALA A 15 -3.176 9.669 5.112 1.00 0.00 O ATOM 198 CB ALA A 15 -3.142 9.371 1.883 1.00 0.00 C ATOM 0 H ALA A 15 -2.501 11.510 3.735 1.00 0.00 H new ATOM 0 HA ALA A 15 -4.963 10.318 2.541 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -3.611 8.398 1.736 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -3.117 9.908 0.935 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -2.125 9.232 2.248 1.00 0.00 H new ATOM 204 N PRO A 16 -4.920 8.513 4.346 1.00 0.00 N ATOM 205 CA PRO A 16 -5.099 7.685 5.569 1.00 0.00 C ATOM 206 C PRO A 16 -4.153 6.486 5.565 1.00 0.00 C ATOM 207 O PRO A 16 -4.372 5.508 6.253 1.00 0.00 O ATOM 208 CB PRO A 16 -6.546 7.229 5.438 1.00 0.00 C ATOM 209 CG PRO A 16 -6.911 7.294 3.951 1.00 0.00 C ATOM 210 CD PRO A 16 -5.902 8.226 3.263 1.00 0.00 C ATOM 0 HA PRO A 16 -4.885 8.221 6.494 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -6.665 6.215 5.819 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -7.205 7.869 6.024 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -6.879 6.300 3.505 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -7.927 7.668 3.822 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -5.429 7.747 2.406 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -6.377 9.136 2.897 1.00 0.00 H new ATOM 218 N LEU A 17 -3.105 6.551 4.801 1.00 0.00 N ATOM 219 CA LEU A 17 -2.150 5.418 4.756 1.00 0.00 C ATOM 220 C LEU A 17 -2.922 4.099 4.662 1.00 0.00 C ATOM 221 O LEU A 17 -2.887 3.283 5.561 1.00 0.00 O ATOM 222 CB LEU A 17 -1.291 5.420 6.022 1.00 0.00 C ATOM 223 CG LEU A 17 0.037 6.121 5.737 1.00 0.00 C ATOM 224 CD1 LEU A 17 -0.210 7.616 5.522 1.00 0.00 C ATOM 225 CD2 LEU A 17 0.981 5.927 6.925 1.00 0.00 C ATOM 0 H LEU A 17 -2.868 7.343 4.204 1.00 0.00 H new ATOM 0 HA LEU A 17 -1.506 5.523 3.883 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -1.817 5.929 6.830 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -1.111 4.397 6.353 1.00 0.00 H new ATOM 0 HG LEU A 17 0.487 5.694 4.841 1.00 0.00 H new ATOM 0 HD11 LEU A 17 0.737 8.116 5.319 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -0.883 7.756 4.676 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -0.661 8.043 6.418 1.00 0.00 H new ATOM 0 HD21 LEU A 17 1.928 6.427 6.722 1.00 0.00 H new ATOM 0 HD22 LEU A 17 0.530 6.353 7.821 1.00 0.00 H new ATOM 0 HD23 LEU A 17 1.158 4.863 7.079 1.00 0.00 H new ATOM 237 N THR A 18 -3.620 3.887 3.581 1.00 0.00 N ATOM 238 CA THR A 18 -4.393 2.622 3.429 1.00 0.00 C ATOM 239 C THR A 18 -3.524 1.574 2.732 1.00 0.00 C ATOM 240 O THR A 18 -4.012 0.575 2.241 1.00 0.00 O ATOM 241 CB THR A 18 -5.646 2.887 2.591 1.00 0.00 C ATOM 242 OG1 THR A 18 -5.262 3.260 1.275 1.00 0.00 O ATOM 243 CG2 THR A 18 -6.460 4.014 3.227 1.00 0.00 C ATOM 0 H THR A 18 -3.689 4.535 2.796 1.00 0.00 H new ATOM 0 HA THR A 18 -4.686 2.254 4.413 1.00 0.00 H new ATOM 0 HB THR A 18 -6.254 1.983 2.550 1.00 0.00 H new ATOM 0 HG1 THR A 18 -5.578 4.169 1.087 1.00 0.00 H new ATOM 0 HG21 THR A 18 -7.352 4.201 2.629 1.00 0.00 H new ATOM 0 HG22 THR A 18 -6.754 3.726 4.236 1.00 0.00 H new ATOM 0 HG23 THR A 18 -5.855 4.920 3.270 1.00 0.00 H new ATOM 251 N GLY A 19 -2.238 1.793 2.682 1.00 0.00 N ATOM 252 CA GLY A 19 -1.339 0.809 2.016 1.00 0.00 C ATOM 253 C GLY A 19 -0.649 -0.052 3.075 1.00 0.00 C ATOM 254 O GLY A 19 -0.267 0.426 4.125 1.00 0.00 O ATOM 0 H GLY A 19 -1.771 2.611 3.074 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -1.913 0.178 1.337 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -0.594 1.330 1.414 1.00 0.00 H new ATOM 258 N THR A 20 -0.486 -1.319 2.808 1.00 0.00 N ATOM 259 CA THR A 20 0.180 -2.209 3.800 1.00 0.00 C ATOM 260 C THR A 20 1.147 -3.147 3.076 1.00 0.00 C ATOM 261 O THR A 20 0.920 -3.540 1.948 1.00 0.00 O ATOM 262 CB THR A 20 -0.879 -3.036 4.534 1.00 0.00 C ATOM 263 OG1 THR A 20 -2.090 -2.296 4.605 1.00 0.00 O ATOM 264 CG2 THR A 20 -0.389 -3.353 5.948 1.00 0.00 C ATOM 0 H THR A 20 -0.785 -1.776 1.946 1.00 0.00 H new ATOM 0 HA THR A 20 0.732 -1.603 4.519 1.00 0.00 H new ATOM 0 HB THR A 20 -1.053 -3.967 3.994 1.00 0.00 H new ATOM 0 HG1 THR A 20 -2.849 -2.914 4.651 1.00 0.00 H new ATOM 0 HG21 THR A 20 -1.143 -3.942 6.471 1.00 0.00 H new ATOM 0 HG22 THR A 20 0.540 -3.920 5.892 1.00 0.00 H new ATOM 0 HG23 THR A 20 -0.215 -2.423 6.490 1.00 0.00 H new ATOM 272 N VAL A 21 2.227 -3.510 3.715 1.00 0.00 N ATOM 273 CA VAL A 21 3.208 -4.422 3.062 1.00 0.00 C ATOM 274 C VAL A 21 2.932 -5.863 3.498 1.00 0.00 C ATOM 275 O VAL A 21 2.529 -6.117 4.615 1.00 0.00 O ATOM 276 CB VAL A 21 4.626 -4.026 3.478 1.00 0.00 C ATOM 277 CG1 VAL A 21 5.639 -4.871 2.704 1.00 0.00 C ATOM 278 CG2 VAL A 21 4.852 -2.545 3.165 1.00 0.00 C ATOM 0 H VAL A 21 2.471 -3.214 4.660 1.00 0.00 H new ATOM 0 HA VAL A 21 3.112 -4.345 1.979 1.00 0.00 H new ATOM 0 HB VAL A 21 4.753 -4.196 4.547 1.00 0.00 H new ATOM 0 HG11 VAL A 21 6.650 -4.589 3.000 1.00 0.00 H new ATOM 0 HG12 VAL A 21 5.477 -5.926 2.925 1.00 0.00 H new ATOM 0 HG13 VAL A 21 5.513 -4.701 1.635 1.00 0.00 H new ATOM 0 HG21 VAL A 21 5.862 -2.261 3.461 1.00 0.00 H new ATOM 0 HG22 VAL A 21 4.726 -2.376 2.096 1.00 0.00 H new ATOM 0 HG23 VAL A 21 4.130 -1.942 3.715 1.00 0.00 H new ATOM 288 N ASP A 22 3.146 -6.808 2.623 1.00 0.00 N ATOM 289 CA ASP A 22 2.897 -8.231 2.988 1.00 0.00 C ATOM 290 C ASP A 22 4.138 -9.065 2.662 1.00 0.00 C ATOM 291 O ASP A 22 4.249 -9.639 1.597 1.00 0.00 O ATOM 292 CB ASP A 22 1.702 -8.759 2.191 1.00 0.00 C ATOM 293 CG ASP A 22 0.429 -8.625 3.029 1.00 0.00 C ATOM 294 OD1 ASP A 22 0.235 -7.570 3.610 1.00 0.00 O ATOM 295 OD2 ASP A 22 -0.329 -9.579 3.074 1.00 0.00 O ATOM 0 H ASP A 22 3.482 -6.656 1.672 1.00 0.00 H new ATOM 0 HA ASP A 22 2.682 -8.302 4.054 1.00 0.00 H new ATOM 0 HB2 ASP A 22 1.597 -8.202 1.260 1.00 0.00 H new ATOM 0 HB3 ASP A 22 1.864 -9.803 1.921 1.00 0.00 H new ATOM 300 N LEU A 23 5.071 -9.138 3.571 1.00 0.00 N ATOM 301 CA LEU A 23 6.302 -9.936 3.313 1.00 0.00 C ATOM 302 C LEU A 23 5.914 -11.313 2.773 1.00 0.00 C ATOM 303 O LEU A 23 5.233 -12.078 3.428 1.00 0.00 O ATOM 304 CB LEU A 23 7.086 -10.101 4.616 1.00 0.00 C ATOM 305 CG LEU A 23 8.412 -9.345 4.514 1.00 0.00 C ATOM 306 CD1 LEU A 23 9.235 -9.909 3.355 1.00 0.00 C ATOM 307 CD2 LEU A 23 8.132 -7.860 4.265 1.00 0.00 C ATOM 0 H LEU A 23 5.034 -8.679 4.481 1.00 0.00 H new ATOM 0 HA LEU A 23 6.922 -9.420 2.580 1.00 0.00 H new ATOM 0 HB2 LEU A 23 6.502 -9.721 5.454 1.00 0.00 H new ATOM 0 HB3 LEU A 23 7.272 -11.157 4.810 1.00 0.00 H new ATOM 0 HG LEU A 23 8.969 -9.461 5.444 1.00 0.00 H new ATOM 0 HD11 LEU A 23 10.180 -9.370 3.283 1.00 0.00 H new ATOM 0 HD12 LEU A 23 9.433 -10.966 3.530 1.00 0.00 H new ATOM 0 HD13 LEU A 23 8.680 -9.793 2.424 1.00 0.00 H new ATOM 0 HD21 LEU A 23 9.076 -7.319 4.192 1.00 0.00 H new ATOM 0 HD22 LEU A 23 7.575 -7.746 3.335 1.00 0.00 H new ATOM 0 HD23 LEU A 23 7.546 -7.457 5.091 1.00 0.00 H new ATOM 319 N GLY A 24 6.340 -11.638 1.583 1.00 0.00 N ATOM 320 CA GLY A 24 5.994 -12.966 1.002 1.00 0.00 C ATOM 321 C GLY A 24 5.238 -12.769 -0.312 1.00 0.00 C ATOM 322 O GLY A 24 5.738 -13.067 -1.378 1.00 0.00 O ATOM 0 H GLY A 24 6.913 -11.040 0.987 1.00 0.00 H new ATOM 0 HA2 GLY A 24 6.901 -13.546 0.828 1.00 0.00 H new ATOM 0 HA3 GLY A 24 5.382 -13.533 1.704 1.00 0.00 H new ATOM 326 N SER A 25 4.034 -12.269 -0.246 1.00 0.00 N ATOM 327 CA SER A 25 3.247 -12.054 -1.493 1.00 0.00 C ATOM 328 C SER A 25 1.830 -11.605 -1.129 1.00 0.00 C ATOM 329 O SER A 25 1.233 -12.099 -0.193 1.00 0.00 O ATOM 330 CB SER A 25 3.180 -13.360 -2.284 1.00 0.00 C ATOM 331 OG SER A 25 2.005 -13.364 -3.085 1.00 0.00 O ATOM 0 H SER A 25 3.562 -12.000 0.617 1.00 0.00 H new ATOM 0 HA SER A 25 3.728 -11.286 -2.099 1.00 0.00 H new ATOM 0 HB2 SER A 25 4.064 -13.463 -2.914 1.00 0.00 H new ATOM 0 HB3 SER A 25 3.173 -14.211 -1.603 1.00 0.00 H new ATOM 0 HG SER A 25 1.960 -14.200 -3.595 1.00 0.00 H new ATOM 337 N CYS A 26 1.287 -10.672 -1.862 1.00 0.00 N ATOM 338 CA CYS A 26 -0.091 -10.193 -1.557 1.00 0.00 C ATOM 339 C CYS A 26 -1.015 -11.395 -1.350 1.00 0.00 C ATOM 340 O CYS A 26 -0.828 -12.442 -1.937 1.00 0.00 O ATOM 341 CB CYS A 26 -0.607 -9.349 -2.724 1.00 0.00 C ATOM 342 SG CYS A 26 -2.040 -8.380 -2.182 1.00 0.00 S ATOM 0 H CYS A 26 1.737 -10.221 -2.658 1.00 0.00 H new ATOM 0 HA CYS A 26 -0.073 -9.588 -0.650 1.00 0.00 H new ATOM 0 HB2 CYS A 26 0.180 -8.685 -3.082 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -0.885 -9.994 -3.558 1.00 0.00 H new ATOM 347 N ASN A 27 -2.011 -11.253 -0.519 1.00 0.00 N ATOM 348 CA ASN A 27 -2.945 -12.388 -0.275 1.00 0.00 C ATOM 349 C ASN A 27 -4.386 -11.918 -0.488 1.00 0.00 C ATOM 350 O ASN A 27 -4.657 -10.736 -0.569 1.00 0.00 O ATOM 351 CB ASN A 27 -2.778 -12.885 1.162 1.00 0.00 C ATOM 352 CG ASN A 27 -1.657 -13.926 1.215 1.00 0.00 C ATOM 353 OD1 ASN A 27 -0.808 -13.965 0.348 1.00 0.00 O ATOM 354 ND2 ASN A 27 -1.620 -14.777 2.205 1.00 0.00 N ATOM 0 H ASN A 27 -2.218 -10.400 0.001 1.00 0.00 H new ATOM 0 HA ASN A 27 -2.721 -13.199 -0.969 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -2.545 -12.050 1.822 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -3.711 -13.321 1.518 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -0.878 -15.475 2.250 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -2.334 -14.744 2.933 1.00 0.00 H new ATOM 361 N ALA A 28 -5.311 -12.833 -0.579 1.00 0.00 N ATOM 362 CA ALA A 28 -6.732 -12.438 -0.788 1.00 0.00 C ATOM 363 C ALA A 28 -7.119 -11.368 0.235 1.00 0.00 C ATOM 364 O ALA A 28 -6.434 -11.157 1.217 1.00 0.00 O ATOM 365 CB ALA A 28 -7.632 -13.662 -0.609 1.00 0.00 C ATOM 0 H ALA A 28 -5.144 -13.837 -0.518 1.00 0.00 H new ATOM 0 HA ALA A 28 -6.855 -12.040 -1.795 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -8.672 -13.374 -0.762 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -7.356 -14.426 -1.336 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -7.510 -14.059 0.399 1.00 0.00 H new ATOM 371 N GLY A 29 -8.211 -10.688 0.013 1.00 0.00 N ATOM 372 CA GLY A 29 -8.640 -9.633 0.973 1.00 0.00 C ATOM 373 C GLY A 29 -7.788 -8.378 0.769 1.00 0.00 C ATOM 374 O GLY A 29 -7.877 -7.427 1.522 1.00 0.00 O ATOM 0 H GLY A 29 -8.824 -10.818 -0.792 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -9.694 -9.398 0.824 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -8.536 -9.994 1.996 1.00 0.00 H new ATOM 378 N TRP A 30 -6.963 -8.364 -0.242 1.00 0.00 N ATOM 379 CA TRP A 30 -6.109 -7.170 -0.490 1.00 0.00 C ATOM 380 C TRP A 30 -6.214 -6.765 -1.962 1.00 0.00 C ATOM 381 O TRP A 30 -6.752 -7.487 -2.778 1.00 0.00 O ATOM 382 CB TRP A 30 -4.653 -7.505 -0.157 1.00 0.00 C ATOM 383 CG TRP A 30 -4.489 -7.595 1.326 1.00 0.00 C ATOM 384 CD1 TRP A 30 -4.701 -8.708 2.065 1.00 0.00 C ATOM 385 CD2 TRP A 30 -4.084 -6.552 2.261 1.00 0.00 C ATOM 386 NE1 TRP A 30 -4.452 -8.416 3.394 1.00 0.00 N ATOM 387 CE2 TRP A 30 -4.068 -7.100 3.566 1.00 0.00 C ATOM 388 CE3 TRP A 30 -3.732 -5.200 2.105 1.00 0.00 C ATOM 389 CZ2 TRP A 30 -3.717 -6.333 4.676 1.00 0.00 C ATOM 390 CZ3 TRP A 30 -3.377 -4.424 3.221 1.00 0.00 C ATOM 391 CH2 TRP A 30 -3.370 -4.990 4.504 1.00 0.00 C ATOM 0 H TRP A 30 -6.844 -9.128 -0.907 1.00 0.00 H new ATOM 0 HA TRP A 30 -6.446 -6.346 0.139 1.00 0.00 H new ATOM 0 HB2 TRP A 30 -4.370 -8.449 -0.623 1.00 0.00 H new ATOM 0 HB3 TRP A 30 -3.991 -6.739 -0.561 1.00 0.00 H new ATOM 0 HD1 TRP A 30 -5.014 -9.668 1.680 1.00 0.00 H new ATOM 0 HE1 TRP A 30 -4.541 -9.090 4.154 1.00 0.00 H new ATOM 0 HE3 TRP A 30 -3.734 -4.755 1.121 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 -3.713 -6.774 5.662 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 -3.108 -3.386 3.090 1.00 0.00 H new ATOM 0 HH2 TRP A 30 -3.097 -4.389 5.358 1.00 0.00 H new ATOM 402 N GLU A 31 -5.704 -5.614 -2.308 1.00 0.00 N ATOM 403 CA GLU A 31 -5.776 -5.164 -3.727 1.00 0.00 C ATOM 404 C GLU A 31 -4.459 -4.488 -4.115 1.00 0.00 C ATOM 405 O GLU A 31 -4.250 -3.320 -3.855 1.00 0.00 O ATOM 406 CB GLU A 31 -6.927 -4.169 -3.889 1.00 0.00 C ATOM 407 CG GLU A 31 -8.230 -4.930 -4.142 1.00 0.00 C ATOM 408 CD GLU A 31 -8.643 -4.764 -5.605 1.00 0.00 C ATOM 409 OE1 GLU A 31 -7.773 -4.502 -6.420 1.00 0.00 O ATOM 410 OE2 GLU A 31 -9.822 -4.901 -5.887 1.00 0.00 O ATOM 0 H GLU A 31 -5.241 -4.967 -1.670 1.00 0.00 H new ATOM 0 HA GLU A 31 -5.947 -6.025 -4.373 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -7.020 -3.556 -2.993 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -6.722 -3.492 -4.718 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -8.098 -5.986 -3.908 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -9.016 -4.555 -3.487 1.00 0.00 H new ATOM 417 N LYS A 32 -3.569 -5.215 -4.734 1.00 0.00 N ATOM 418 CA LYS A 32 -2.267 -4.614 -5.137 1.00 0.00 C ATOM 419 C LYS A 32 -2.509 -3.232 -5.747 1.00 0.00 C ATOM 420 O LYS A 32 -3.168 -3.097 -6.759 1.00 0.00 O ATOM 421 CB LYS A 32 -1.587 -5.516 -6.169 1.00 0.00 C ATOM 422 CG LYS A 32 -0.396 -4.779 -6.787 1.00 0.00 C ATOM 423 CD LYS A 32 0.432 -5.757 -7.623 1.00 0.00 C ATOM 424 CE LYS A 32 0.331 -5.377 -9.102 1.00 0.00 C ATOM 425 NZ LYS A 32 1.048 -6.391 -9.926 1.00 0.00 N ATOM 0 H LYS A 32 -3.688 -6.198 -4.978 1.00 0.00 H new ATOM 0 HA LYS A 32 -1.626 -4.516 -4.261 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -1.251 -6.439 -5.696 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -2.298 -5.797 -6.946 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -0.747 -3.957 -7.411 1.00 0.00 H new ATOM 0 HG3 LYS A 32 0.221 -4.342 -6.002 1.00 0.00 H new ATOM 0 HD2 LYS A 32 1.473 -5.736 -7.301 1.00 0.00 H new ATOM 0 HD3 LYS A 32 0.073 -6.775 -7.473 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -0.715 -5.322 -9.404 1.00 0.00 H new ATOM 0 HE3 LYS A 32 0.762 -4.389 -9.265 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 0.979 -6.133 -10.931 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 2.049 -6.423 -9.644 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 0.617 -7.326 -9.779 1.00 0.00 H new ATOM 439 N CYS A 33 -1.981 -2.205 -5.141 1.00 0.00 N ATOM 440 CA CYS A 33 -2.182 -0.833 -5.688 1.00 0.00 C ATOM 441 C CYS A 33 -0.868 -0.324 -6.286 1.00 0.00 C ATOM 442 O CYS A 33 -0.818 0.730 -6.890 1.00 0.00 O ATOM 443 CB CYS A 33 -2.628 0.104 -4.563 1.00 0.00 C ATOM 444 SG CYS A 33 -1.473 -0.027 -3.175 1.00 0.00 S ATOM 0 H CYS A 33 -1.419 -2.256 -4.291 1.00 0.00 H new ATOM 0 HA CYS A 33 -2.947 -0.860 -6.464 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -2.664 1.132 -4.924 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -3.635 -0.155 -4.237 1.00 0.00 H new ATOM 449 N ALA A 34 0.196 -1.062 -6.122 1.00 0.00 N ATOM 450 CA ALA A 34 1.504 -0.618 -6.684 1.00 0.00 C ATOM 451 C ALA A 34 2.202 -1.805 -7.350 1.00 0.00 C ATOM 452 O ALA A 34 2.395 -2.841 -6.747 1.00 0.00 O ATOM 453 CB ALA A 34 2.384 -0.076 -5.555 1.00 0.00 C ATOM 0 H ALA A 34 0.217 -1.952 -5.624 1.00 0.00 H new ATOM 0 HA ALA A 34 1.336 0.165 -7.423 1.00 0.00 H new ATOM 0 HB1 ALA A 34 3.341 0.249 -5.964 1.00 0.00 H new ATOM 0 HB2 ALA A 34 1.886 0.769 -5.080 1.00 0.00 H new ATOM 0 HB3 ALA A 34 2.552 -0.860 -4.817 1.00 0.00 H new ATOM 459 N SER A 35 2.583 -1.660 -8.590 1.00 0.00 N ATOM 460 CA SER A 35 3.269 -2.781 -9.292 1.00 0.00 C ATOM 461 C SER A 35 4.319 -3.397 -8.363 1.00 0.00 C ATOM 462 O SER A 35 4.541 -4.591 -8.366 1.00 0.00 O ATOM 463 CB SER A 35 3.952 -2.251 -10.553 1.00 0.00 C ATOM 464 OG SER A 35 3.182 -1.185 -11.091 1.00 0.00 O ATOM 0 H SER A 35 2.449 -0.815 -9.146 1.00 0.00 H new ATOM 0 HA SER A 35 2.537 -3.540 -9.568 1.00 0.00 H new ATOM 0 HB2 SER A 35 4.958 -1.905 -10.317 1.00 0.00 H new ATOM 0 HB3 SER A 35 4.053 -3.049 -11.288 1.00 0.00 H new ATOM 0 HG SER A 35 3.618 -0.842 -11.899 1.00 0.00 H new ATOM 470 N TYR A 36 4.965 -2.589 -7.568 1.00 0.00 N ATOM 471 CA TYR A 36 5.998 -3.126 -6.639 1.00 0.00 C ATOM 472 C TYR A 36 6.003 -2.298 -5.351 1.00 0.00 C ATOM 473 O TYR A 36 4.980 -1.812 -4.913 1.00 0.00 O ATOM 474 CB TYR A 36 7.374 -3.046 -7.305 1.00 0.00 C ATOM 475 CG TYR A 36 8.217 -4.220 -6.864 1.00 0.00 C ATOM 476 CD1 TYR A 36 7.989 -4.820 -5.620 1.00 0.00 C ATOM 477 CD2 TYR A 36 9.230 -4.706 -7.701 1.00 0.00 C ATOM 478 CE1 TYR A 36 8.771 -5.908 -5.213 1.00 0.00 C ATOM 479 CE2 TYR A 36 10.012 -5.793 -7.293 1.00 0.00 C ATOM 480 CZ TYR A 36 9.783 -6.394 -6.050 1.00 0.00 C ATOM 481 OH TYR A 36 10.555 -7.465 -5.648 1.00 0.00 O ATOM 0 H TYR A 36 4.822 -1.580 -7.522 1.00 0.00 H new ATOM 0 HA TYR A 36 5.771 -4.165 -6.402 1.00 0.00 H new ATOM 0 HB2 TYR A 36 7.265 -3.050 -8.390 1.00 0.00 H new ATOM 0 HB3 TYR A 36 7.866 -2.111 -7.037 1.00 0.00 H new ATOM 0 HD1 TYR A 36 7.210 -4.444 -4.974 1.00 0.00 H new ATOM 0 HD2 TYR A 36 9.407 -4.242 -8.660 1.00 0.00 H new ATOM 0 HE1 TYR A 36 8.594 -6.372 -4.254 1.00 0.00 H new ATOM 0 HE2 TYR A 36 10.793 -6.168 -7.938 1.00 0.00 H new ATOM 0 HH TYR A 36 11.210 -7.676 -6.346 1.00 0.00 H new ATOM 491 N TYR A 37 7.145 -2.136 -4.739 1.00 0.00 N ATOM 492 CA TYR A 37 7.208 -1.342 -3.481 1.00 0.00 C ATOM 493 C TYR A 37 8.666 -1.216 -3.032 1.00 0.00 C ATOM 494 O TYR A 37 9.382 -0.331 -3.459 1.00 0.00 O ATOM 495 CB TYR A 37 6.394 -2.047 -2.396 1.00 0.00 C ATOM 496 CG TYR A 37 6.571 -1.326 -1.083 1.00 0.00 C ATOM 497 CD1 TYR A 37 6.582 0.073 -1.047 1.00 0.00 C ATOM 498 CD2 TYR A 37 6.723 -2.058 0.101 1.00 0.00 C ATOM 499 CE1 TYR A 37 6.746 0.741 0.172 1.00 0.00 C ATOM 500 CE2 TYR A 37 6.888 -1.390 1.320 1.00 0.00 C ATOM 501 CZ TYR A 37 6.899 0.009 1.355 1.00 0.00 C ATOM 502 OH TYR A 37 7.061 0.668 2.557 1.00 0.00 O ATOM 0 H TYR A 37 8.035 -2.519 -5.056 1.00 0.00 H new ATOM 0 HA TYR A 37 6.796 -0.348 -3.653 1.00 0.00 H new ATOM 0 HB2 TYR A 37 5.340 -2.066 -2.673 1.00 0.00 H new ATOM 0 HB3 TYR A 37 6.718 -3.083 -2.300 1.00 0.00 H new ATOM 0 HD1 TYR A 37 6.464 0.637 -1.960 1.00 0.00 H new ATOM 0 HD2 TYR A 37 6.713 -3.138 0.074 1.00 0.00 H new ATOM 0 HE1 TYR A 37 6.754 1.821 0.200 1.00 0.00 H new ATOM 0 HE2 TYR A 37 7.007 -1.954 2.233 1.00 0.00 H new ATOM 0 HH TYR A 37 7.152 0.012 3.280 1.00 0.00 H new ATOM 512 N THR A 38 9.115 -2.095 -2.178 1.00 0.00 N ATOM 513 CA THR A 38 10.527 -2.024 -1.710 1.00 0.00 C ATOM 514 C THR A 38 11.333 -3.141 -2.376 1.00 0.00 C ATOM 515 O THR A 38 10.807 -3.928 -3.139 1.00 0.00 O ATOM 516 CB THR A 38 10.571 -2.195 -0.189 1.00 0.00 C ATOM 517 OG1 THR A 38 11.919 -2.126 0.255 1.00 0.00 O ATOM 518 CG2 THR A 38 9.975 -3.551 0.192 1.00 0.00 C ATOM 0 H THR A 38 8.565 -2.859 -1.785 1.00 0.00 H new ATOM 0 HA THR A 38 10.954 -1.057 -1.975 1.00 0.00 H new ATOM 0 HB THR A 38 9.992 -1.401 0.283 1.00 0.00 H new ATOM 0 HG1 THR A 38 11.949 -2.234 1.229 1.00 0.00 H new ATOM 0 HG21 THR A 38 10.007 -3.671 1.275 1.00 0.00 H new ATOM 0 HG22 THR A 38 8.941 -3.602 -0.148 1.00 0.00 H new ATOM 0 HG23 THR A 38 10.552 -4.347 -0.279 1.00 0.00 H new ATOM 526 N ILE A 39 12.605 -3.217 -2.098 1.00 0.00 N ATOM 527 CA ILE A 39 13.437 -4.282 -2.722 1.00 0.00 C ATOM 528 C ILE A 39 13.117 -5.632 -2.076 1.00 0.00 C ATOM 529 O ILE A 39 13.537 -6.670 -2.548 1.00 0.00 O ATOM 530 CB ILE A 39 14.918 -3.958 -2.513 1.00 0.00 C ATOM 531 CG1 ILE A 39 15.314 -2.787 -3.415 1.00 0.00 C ATOM 532 CG2 ILE A 39 15.763 -5.183 -2.870 1.00 0.00 C ATOM 533 CD1 ILE A 39 16.050 -1.732 -2.587 1.00 0.00 C ATOM 0 H ILE A 39 13.103 -2.589 -1.467 1.00 0.00 H new ATOM 0 HA ILE A 39 13.219 -4.331 -3.789 1.00 0.00 H new ATOM 0 HB ILE A 39 15.088 -3.690 -1.470 1.00 0.00 H new ATOM 0 HG12 ILE A 39 15.952 -3.138 -4.226 1.00 0.00 H new ATOM 0 HG13 ILE A 39 14.427 -2.351 -3.874 1.00 0.00 H new ATOM 0 HG21 ILE A 39 16.818 -4.953 -2.721 1.00 0.00 H new ATOM 0 HG22 ILE A 39 15.480 -6.019 -2.230 1.00 0.00 H new ATOM 0 HG23 ILE A 39 15.593 -5.451 -3.913 1.00 0.00 H new ATOM 0 HD11 ILE A 39 16.332 -0.898 -3.229 1.00 0.00 H new ATOM 0 HD12 ILE A 39 15.397 -1.373 -1.792 1.00 0.00 H new ATOM 0 HD13 ILE A 39 16.946 -2.173 -2.150 1.00 0.00 H new ATOM 545 N ILE A 40 12.380 -5.632 -0.998 1.00 0.00 N ATOM 546 CA ILE A 40 12.045 -6.920 -0.332 1.00 0.00 C ATOM 547 C ILE A 40 10.576 -6.903 0.113 1.00 0.00 C ATOM 548 O ILE A 40 10.219 -7.447 1.139 1.00 0.00 O ATOM 549 CB ILE A 40 12.984 -7.123 0.873 1.00 0.00 C ATOM 550 CG1 ILE A 40 13.219 -8.621 1.097 1.00 0.00 C ATOM 551 CG2 ILE A 40 12.381 -6.504 2.140 1.00 0.00 C ATOM 552 CD1 ILE A 40 11.891 -9.376 1.027 1.00 0.00 C ATOM 0 H ILE A 40 11.997 -4.798 -0.552 1.00 0.00 H new ATOM 0 HA ILE A 40 12.181 -7.749 -1.027 1.00 0.00 H new ATOM 0 HB ILE A 40 13.932 -6.629 0.660 1.00 0.00 H new ATOM 0 HG12 ILE A 40 13.906 -9.006 0.343 1.00 0.00 H new ATOM 0 HG13 ILE A 40 13.688 -8.783 2.068 1.00 0.00 H new ATOM 0 HG21 ILE A 40 13.060 -6.658 2.979 1.00 0.00 H new ATOM 0 HG22 ILE A 40 12.231 -5.435 1.987 1.00 0.00 H new ATOM 0 HG23 ILE A 40 11.423 -6.978 2.356 1.00 0.00 H new ATOM 0 HD11 ILE A 40 12.068 -10.439 1.187 1.00 0.00 H new ATOM 0 HD12 ILE A 40 11.218 -9.000 1.797 1.00 0.00 H new ATOM 0 HD13 ILE A 40 11.439 -9.227 0.046 1.00 0.00 H new ATOM 564 N ALA A 41 9.719 -6.282 -0.652 1.00 0.00 N ATOM 565 CA ALA A 41 8.279 -6.240 -0.265 1.00 0.00 C ATOM 566 C ALA A 41 7.470 -5.528 -1.351 1.00 0.00 C ATOM 567 O ALA A 41 8.008 -4.816 -2.176 1.00 0.00 O ATOM 568 CB ALA A 41 8.131 -5.486 1.058 1.00 0.00 C ATOM 0 H ALA A 41 9.951 -5.805 -1.523 1.00 0.00 H new ATOM 0 HA ALA A 41 7.907 -7.258 -0.151 1.00 0.00 H new ATOM 0 HB1 ALA A 41 7.079 -5.454 1.343 1.00 0.00 H new ATOM 0 HB2 ALA A 41 8.702 -5.997 1.834 1.00 0.00 H new ATOM 0 HB3 ALA A 41 8.506 -4.469 0.941 1.00 0.00 H new ATOM 574 N ASP A 42 6.178 -5.715 -1.354 1.00 0.00 N ATOM 575 CA ASP A 42 5.326 -5.052 -2.381 1.00 0.00 C ATOM 576 C ASP A 42 4.410 -4.035 -1.696 1.00 0.00 C ATOM 577 O ASP A 42 4.732 -3.499 -0.654 1.00 0.00 O ATOM 578 CB ASP A 42 4.476 -6.104 -3.095 1.00 0.00 C ATOM 579 CG ASP A 42 4.557 -5.884 -4.607 1.00 0.00 C ATOM 580 OD1 ASP A 42 5.514 -6.349 -5.204 1.00 0.00 O ATOM 581 OD2 ASP A 42 3.659 -5.255 -5.143 1.00 0.00 O ATOM 0 H ASP A 42 5.675 -6.300 -0.687 1.00 0.00 H new ATOM 0 HA ASP A 42 5.959 -4.543 -3.109 1.00 0.00 H new ATOM 0 HB2 ASP A 42 4.828 -7.104 -2.843 1.00 0.00 H new ATOM 0 HB3 ASP A 42 3.440 -6.038 -2.762 1.00 0.00 H new ATOM 586 N CYS A 43 3.269 -3.765 -2.270 1.00 0.00 N ATOM 587 CA CYS A 43 2.336 -2.784 -1.646 1.00 0.00 C ATOM 588 C CYS A 43 0.895 -3.154 -2.004 1.00 0.00 C ATOM 589 O CYS A 43 0.441 -2.926 -3.108 1.00 0.00 O ATOM 590 CB CYS A 43 2.648 -1.380 -2.167 1.00 0.00 C ATOM 591 SG CYS A 43 2.016 -0.148 -0.997 1.00 0.00 S ATOM 0 H CYS A 43 2.943 -4.181 -3.143 1.00 0.00 H new ATOM 0 HA CYS A 43 2.458 -2.804 -0.563 1.00 0.00 H new ATOM 0 HB2 CYS A 43 3.724 -1.258 -2.294 1.00 0.00 H new ATOM 0 HB3 CYS A 43 2.193 -1.234 -3.147 1.00 0.00 H new ATOM 596 N CYS A 44 0.173 -3.724 -1.079 1.00 0.00 N ATOM 597 CA CYS A 44 -1.238 -4.108 -1.366 1.00 0.00 C ATOM 598 C CYS A 44 -2.178 -3.317 -0.456 1.00 0.00 C ATOM 599 O CYS A 44 -1.928 -3.156 0.722 1.00 0.00 O ATOM 600 CB CYS A 44 -1.421 -5.605 -1.110 1.00 0.00 C ATOM 601 SG CYS A 44 -1.590 -6.473 -2.692 1.00 0.00 S ATOM 0 H CYS A 44 0.499 -3.940 -0.137 1.00 0.00 H new ATOM 0 HA CYS A 44 -1.470 -3.886 -2.408 1.00 0.00 H new ATOM 0 HB2 CYS A 44 -0.567 -5.997 -0.557 1.00 0.00 H new ATOM 0 HB3 CYS A 44 -2.304 -5.774 -0.494 1.00 0.00 H new ATOM 606 N ARG A 45 -3.259 -2.820 -0.992 1.00 0.00 N ATOM 607 CA ARG A 45 -4.215 -2.040 -0.156 1.00 0.00 C ATOM 608 C ARG A 45 -5.316 -2.967 0.360 1.00 0.00 C ATOM 609 O ARG A 45 -6.075 -3.531 -0.404 1.00 0.00 O ATOM 610 CB ARG A 45 -4.838 -0.926 -1.001 1.00 0.00 C ATOM 611 CG ARG A 45 -5.180 0.265 -0.102 1.00 0.00 C ATOM 612 CD ARG A 45 -6.333 1.056 -0.720 1.00 0.00 C ATOM 613 NE ARG A 45 -5.789 2.091 -1.643 1.00 0.00 N ATOM 614 CZ ARG A 45 -6.365 2.309 -2.794 1.00 0.00 C ATOM 615 NH1 ARG A 45 -6.336 1.391 -3.721 1.00 0.00 N ATOM 616 NH2 ARG A 45 -6.968 3.443 -3.017 1.00 0.00 N ATOM 0 H ARG A 45 -3.522 -2.920 -1.973 1.00 0.00 H new ATOM 0 HA ARG A 45 -3.685 -1.602 0.690 1.00 0.00 H new ATOM 0 HB2 ARG A 45 -4.145 -0.617 -1.784 1.00 0.00 H new ATOM 0 HB3 ARG A 45 -5.737 -1.291 -1.497 1.00 0.00 H new ATOM 0 HG2 ARG A 45 -5.457 -0.084 0.893 1.00 0.00 H new ATOM 0 HG3 ARG A 45 -4.307 0.907 0.017 1.00 0.00 H new ATOM 0 HD2 ARG A 45 -6.999 0.385 -1.262 1.00 0.00 H new ATOM 0 HD3 ARG A 45 -6.925 1.528 0.064 1.00 0.00 H new ATOM 0 HE ARG A 45 -4.965 2.630 -1.375 1.00 0.00 H new ATOM 0 HH11 ARG A 45 -5.864 0.504 -3.546 1.00 0.00 H new ATOM 0 HH12 ARG A 45 -6.786 1.560 -4.621 1.00 0.00 H new ATOM 0 HH21 ARG A 45 -6.990 4.160 -2.292 1.00 0.00 H new ATOM 0 HH22 ARG A 45 -7.418 3.613 -3.916 1.00 0.00 H new ATOM 630 N LYS A 46 -5.412 -3.130 1.651 1.00 0.00 N ATOM 631 CA LYS A 46 -6.464 -4.020 2.214 1.00 0.00 C ATOM 632 C LYS A 46 -7.825 -3.631 1.634 1.00 0.00 C ATOM 633 O LYS A 46 -8.525 -2.795 2.174 1.00 0.00 O ATOM 634 CB LYS A 46 -6.497 -3.872 3.737 1.00 0.00 C ATOM 635 CG LYS A 46 -7.203 -5.083 4.353 1.00 0.00 C ATOM 636 CD LYS A 46 -8.040 -4.631 5.550 1.00 0.00 C ATOM 637 CE LYS A 46 -8.737 -5.842 6.172 1.00 0.00 C ATOM 638 NZ LYS A 46 -8.762 -5.695 7.655 1.00 0.00 N ATOM 0 H LYS A 46 -4.806 -2.684 2.340 1.00 0.00 H new ATOM 0 HA LYS A 46 -6.241 -5.055 1.955 1.00 0.00 H new ATOM 0 HB2 LYS A 46 -5.482 -3.792 4.127 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -7.018 -2.955 4.013 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -7.841 -5.562 3.610 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -6.468 -5.824 4.668 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -7.404 -4.145 6.289 1.00 0.00 H new ATOM 0 HD3 LYS A 46 -8.779 -3.896 5.233 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -9.753 -5.927 5.787 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -8.214 -6.757 5.896 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -9.236 -6.519 8.078 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -7.788 -5.634 8.014 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -9.280 -4.830 7.909 1.00 0.00 H new ATOM 652 N LYS A 47 -8.208 -4.229 0.540 1.00 0.00 N ATOM 653 CA LYS A 47 -9.524 -3.892 -0.074 1.00 0.00 C ATOM 654 C LYS A 47 -9.707 -2.373 -0.084 1.00 0.00 C ATOM 655 O LYS A 47 -10.181 -1.788 0.869 1.00 0.00 O ATOM 656 CB LYS A 47 -10.647 -4.535 0.743 1.00 0.00 C ATOM 657 CG LYS A 47 -10.744 -6.022 0.396 1.00 0.00 C ATOM 658 CD LYS A 47 -12.116 -6.556 0.813 1.00 0.00 C ATOM 659 CE LYS A 47 -13.026 -6.641 -0.414 1.00 0.00 C ATOM 660 NZ LYS A 47 -14.328 -7.251 -0.024 1.00 0.00 N ATOM 0 H LYS A 47 -7.667 -4.937 0.044 1.00 0.00 H new ATOM 0 HA LYS A 47 -9.556 -4.269 -1.096 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -10.453 -4.411 1.808 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -11.594 -4.039 0.532 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -10.596 -6.167 -0.674 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -9.956 -6.577 0.905 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -12.011 -7.540 1.270 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -12.560 -5.902 1.563 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -13.188 -5.647 -0.830 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -12.551 -7.238 -1.192 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -14.948 -7.309 -0.857 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -14.165 -8.206 0.354 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -14.782 -6.664 0.704 1.00 0.00 H new ATOM 674 N LYS A 48 -9.335 -1.729 -1.157 1.00 0.00 N ATOM 675 CA LYS A 48 -9.489 -0.248 -1.227 1.00 0.00 C ATOM 676 C LYS A 48 -10.916 0.137 -0.834 1.00 0.00 C ATOM 677 O LYS A 48 -11.873 -0.362 -1.395 1.00 0.00 O ATOM 678 CB LYS A 48 -9.206 0.226 -2.655 1.00 0.00 C ATOM 679 CG LYS A 48 -9.572 1.706 -2.783 1.00 0.00 C ATOM 680 CD LYS A 48 -10.910 1.840 -3.511 1.00 0.00 C ATOM 681 CE LYS A 48 -11.502 3.225 -3.241 1.00 0.00 C ATOM 682 NZ LYS A 48 -11.040 4.176 -4.290 1.00 0.00 N ATOM 0 H LYS A 48 -8.932 -2.164 -1.987 1.00 0.00 H new ATOM 0 HA LYS A 48 -8.785 0.224 -0.541 1.00 0.00 H new ATOM 0 HB2 LYS A 48 -8.153 0.078 -2.897 1.00 0.00 H new ATOM 0 HB3 LYS A 48 -9.782 -0.365 -3.367 1.00 0.00 H new ATOM 0 HG2 LYS A 48 -9.636 2.162 -1.795 1.00 0.00 H new ATOM 0 HG3 LYS A 48 -8.794 2.238 -3.330 1.00 0.00 H new ATOM 0 HD2 LYS A 48 -10.769 1.696 -4.582 1.00 0.00 H new ATOM 0 HD3 LYS A 48 -11.599 1.066 -3.173 1.00 0.00 H new ATOM 0 HE2 LYS A 48 -12.591 3.172 -3.237 1.00 0.00 H new ATOM 0 HE3 LYS A 48 -11.196 3.577 -2.256 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 -11.442 5.117 -4.107 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 -10.002 4.234 -4.273 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 -11.353 3.842 -5.224 1.00 0.00 H new HETATM 696 N NH2 A 49 -11.103 1.010 0.115 1.00 0.00 N TER 699 NH2 A 49