USER MOD reduce.3.24.130724 H: found=0, std=0, add=221, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 221 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 4 LYS NZ :NH3+ 159:sc= 0 (180deg=-0.222) USER MOD Single : A 13 SER OG : rot 180:sc= 0.0578 USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 SER OG : rot 75:sc= 0.369 USER MOD Single : A 26 HIS : no HD1:sc= -0.055 X(o=-0.055,f=-0.16) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 48 N LYS A 4 10.408 -4.737 -8.375 1.00 0.00 N ATOM 49 CA LYS A 4 9.666 -4.238 -7.229 1.00 0.00 C ATOM 50 C LYS A 4 9.784 -2.712 -7.108 1.00 0.00 C ATOM 51 O LYS A 4 10.749 -2.126 -7.596 1.00 0.00 O ATOM 52 CB LYS A 4 10.164 -4.935 -5.946 1.00 0.00 C ATOM 53 CG LYS A 4 9.330 -6.190 -5.675 1.00 0.00 C ATOM 54 CD LYS A 4 9.638 -6.857 -4.324 1.00 0.00 C ATOM 55 CE LYS A 4 10.808 -7.839 -4.438 1.00 0.00 C ATOM 56 NZ LYS A 4 12.101 -7.176 -4.158 1.00 0.00 N ATOM 0 HA LYS A 4 8.610 -4.469 -7.371 1.00 0.00 H new ATOM 0 HB2 LYS A 4 11.215 -5.203 -6.052 1.00 0.00 H new ATOM 0 HB3 LYS A 4 10.093 -4.251 -5.100 1.00 0.00 H new ATOM 0 HG2 LYS A 4 8.273 -5.927 -5.708 1.00 0.00 H new ATOM 0 HG3 LYS A 4 9.504 -6.911 -6.474 1.00 0.00 H new ATOM 0 HD2 LYS A 4 9.874 -6.092 -3.585 1.00 0.00 H new ATOM 0 HD3 LYS A 4 8.753 -7.383 -3.966 1.00 0.00 H new ATOM 0 HE2 LYS A 4 10.662 -8.663 -3.740 1.00 0.00 H new ATOM 0 HE3 LYS A 4 10.828 -8.269 -5.439 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 12.808 -7.891 -3.893 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 12.423 -6.670 -5.008 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 11.983 -6.500 -3.376 1.00 0.00 H new ATOM 70 N PRO A 5 8.811 -2.076 -6.432 1.00 0.00 N ATOM 71 CA PRO A 5 8.763 -0.648 -6.192 1.00 0.00 C ATOM 72 C PRO A 5 9.807 -0.328 -5.146 1.00 0.00 C ATOM 73 O PRO A 5 9.819 -0.926 -4.066 1.00 0.00 O ATOM 74 CB PRO A 5 7.352 -0.346 -5.679 1.00 0.00 C ATOM 75 CG PRO A 5 6.924 -1.655 -5.022 1.00 0.00 C ATOM 76 CD PRO A 5 7.639 -2.698 -5.863 1.00 0.00 C ATOM 0 HA PRO A 5 8.967 -0.052 -7.082 1.00 0.00 H new ATOM 0 HB2 PRO A 5 7.352 0.479 -4.967 1.00 0.00 H new ATOM 0 HB3 PRO A 5 6.681 -0.066 -6.491 1.00 0.00 H new ATOM 0 HG2 PRO A 5 7.227 -1.701 -3.976 1.00 0.00 H new ATOM 0 HG3 PRO A 5 5.842 -1.786 -5.047 1.00 0.00 H new ATOM 0 HD2 PRO A 5 7.920 -3.555 -5.251 1.00 0.00 H new ATOM 0 HD3 PRO A 5 6.983 -3.070 -6.650 1.00 0.00 H new ATOM 84 N GLU A 6 10.703 0.594 -5.481 1.00 0.00 N ATOM 85 CA GLU A 6 11.709 0.973 -4.513 1.00 0.00 C ATOM 86 C GLU A 6 11.071 1.729 -3.329 1.00 0.00 C ATOM 87 O GLU A 6 9.986 2.304 -3.458 1.00 0.00 O ATOM 88 CB GLU A 6 12.798 1.834 -5.183 1.00 0.00 C ATOM 89 CG GLU A 6 13.580 1.115 -6.298 1.00 0.00 C ATOM 90 CD GLU A 6 14.388 -0.102 -5.812 1.00 0.00 C ATOM 91 OE1 GLU A 6 14.642 -0.202 -4.588 1.00 0.00 O ATOM 92 OE2 GLU A 6 14.754 -0.932 -6.678 1.00 0.00 O ATOM 0 H GLU A 6 10.750 1.073 -6.380 1.00 0.00 H new ATOM 0 HA GLU A 6 12.173 0.066 -4.125 1.00 0.00 H new ATOM 0 HB2 GLU A 6 12.333 2.727 -5.600 1.00 0.00 H new ATOM 0 HB3 GLU A 6 13.501 2.168 -4.420 1.00 0.00 H new ATOM 0 HG2 GLU A 6 12.879 0.789 -7.067 1.00 0.00 H new ATOM 0 HG3 GLU A 6 14.260 1.826 -6.767 1.00 0.00 H new ATOM 99 N ALA A 7 11.742 1.738 -2.171 1.00 0.00 N ATOM 100 CA ALA A 7 11.276 2.449 -0.973 1.00 0.00 C ATOM 101 C ALA A 7 11.027 3.928 -1.204 1.00 0.00 C ATOM 102 O ALA A 7 11.773 4.567 -1.953 1.00 0.00 O ATOM 103 CB ALA A 7 12.260 2.217 0.188 1.00 0.00 C ATOM 0 H ALA A 7 12.628 1.250 -2.037 1.00 0.00 H new ATOM 0 HA ALA A 7 10.304 2.032 -0.711 1.00 0.00 H new ATOM 0 HB1 ALA A 7 11.909 2.747 1.074 1.00 0.00 H new ATOM 0 HB2 ALA A 7 12.323 1.150 0.404 1.00 0.00 H new ATOM 0 HB3 ALA A 7 13.246 2.589 -0.091 1.00 0.00 H new ATOM 109 N PRO A 8 9.977 4.488 -0.564 1.00 0.00 N ATOM 110 CA PRO A 8 9.596 5.828 -0.870 1.00 0.00 C ATOM 111 C PRO A 8 10.613 6.818 -0.302 1.00 0.00 C ATOM 112 O PRO A 8 11.470 6.476 0.518 1.00 0.00 O ATOM 113 CB PRO A 8 8.212 6.049 -0.254 1.00 0.00 C ATOM 114 CG PRO A 8 8.262 5.135 0.951 1.00 0.00 C ATOM 115 CD PRO A 8 8.977 3.939 0.339 1.00 0.00 C ATOM 0 HA PRO A 8 9.565 5.989 -1.948 1.00 0.00 H new ATOM 0 HB2 PRO A 8 8.051 7.090 0.028 1.00 0.00 H new ATOM 0 HB3 PRO A 8 7.410 5.777 -0.941 1.00 0.00 H new ATOM 0 HG2 PRO A 8 8.815 5.571 1.783 1.00 0.00 H new ATOM 0 HG3 PRO A 8 7.270 4.882 1.325 1.00 0.00 H new ATOM 0 HD2 PRO A 8 9.443 3.326 1.111 1.00 0.00 H new ATOM 0 HD3 PRO A 8 8.277 3.298 -0.197 1.00 0.00 H new ATOM 123 N GLY A 9 10.467 8.082 -0.692 1.00 0.00 N ATOM 124 CA GLY A 9 11.260 9.146 -0.098 1.00 0.00 C ATOM 125 C GLY A 9 10.941 9.303 1.391 1.00 0.00 C ATOM 126 O GLY A 9 9.780 9.335 1.789 1.00 0.00 O ATOM 0 H GLY A 9 9.812 8.389 -1.411 1.00 0.00 H new ATOM 0 HA2 GLY A 9 12.320 8.928 -0.225 1.00 0.00 H new ATOM 0 HA3 GLY A 9 11.063 10.084 -0.617 1.00 0.00 H new ATOM 130 N GLU A 10 11.968 9.465 2.225 1.00 0.00 N ATOM 131 CA GLU A 10 11.800 9.763 3.656 1.00 0.00 C ATOM 132 C GLU A 10 11.026 11.077 3.887 1.00 0.00 C ATOM 133 O GLU A 10 10.304 11.215 4.874 1.00 0.00 O ATOM 134 CB GLU A 10 13.178 9.832 4.329 1.00 0.00 C ATOM 135 CG GLU A 10 13.963 8.515 4.220 1.00 0.00 C ATOM 136 CD GLU A 10 15.358 8.657 4.837 1.00 0.00 C ATOM 137 OE1 GLU A 10 15.438 8.777 6.081 1.00 0.00 O ATOM 138 OE2 GLU A 10 16.331 8.661 4.050 1.00 0.00 O ATOM 0 H GLU A 10 12.942 9.394 1.932 1.00 0.00 H new ATOM 0 HA GLU A 10 11.211 8.961 4.100 1.00 0.00 H new ATOM 0 HB2 GLU A 10 13.759 10.634 3.874 1.00 0.00 H new ATOM 0 HB3 GLU A 10 13.051 10.087 5.381 1.00 0.00 H new ATOM 0 HG2 GLU A 10 13.417 7.719 4.726 1.00 0.00 H new ATOM 0 HG3 GLU A 10 14.052 8.226 3.173 1.00 0.00 H new ATOM 145 N ASP A 11 11.117 11.996 2.918 1.00 0.00 N ATOM 146 CA ASP A 11 10.381 13.257 2.816 1.00 0.00 C ATOM 147 C ASP A 11 9.205 13.173 1.804 1.00 0.00 C ATOM 148 O ASP A 11 8.722 14.207 1.342 1.00 0.00 O ATOM 149 CB ASP A 11 11.387 14.385 2.498 1.00 0.00 C ATOM 150 CG ASP A 11 12.240 14.770 3.709 1.00 0.00 C ATOM 151 OD1 ASP A 11 11.669 15.458 4.601 1.00 0.00 O ATOM 152 OD2 ASP A 11 13.448 14.445 3.687 1.00 0.00 O ATOM 0 H ASP A 11 11.752 11.867 2.130 1.00 0.00 H new ATOM 0 HA ASP A 11 9.901 13.481 3.768 1.00 0.00 H new ATOM 0 HB2 ASP A 11 12.039 14.067 1.685 1.00 0.00 H new ATOM 0 HB3 ASP A 11 10.844 15.263 2.146 1.00 0.00 H new ATOM 157 N ALA A 12 8.735 11.962 1.442 1.00 0.00 N ATOM 158 CA ALA A 12 7.550 11.733 0.598 1.00 0.00 C ATOM 159 C ALA A 12 6.234 11.937 1.380 1.00 0.00 C ATOM 160 O ALA A 12 6.152 11.667 2.580 1.00 0.00 O ATOM 161 CB ALA A 12 7.588 10.317 -0.059 1.00 0.00 C ATOM 0 H ALA A 12 9.183 11.095 1.738 1.00 0.00 H new ATOM 0 HA ALA A 12 7.578 12.479 -0.196 1.00 0.00 H new ATOM 0 HB1 ALA A 12 6.700 10.178 -0.676 1.00 0.00 H new ATOM 0 HB2 ALA A 12 8.479 10.228 -0.681 1.00 0.00 H new ATOM 0 HB3 ALA A 12 7.612 9.555 0.720 1.00 0.00 H new ATOM 167 N SER A 13 5.175 12.364 0.680 1.00 0.00 N ATOM 168 CA SER A 13 3.817 12.522 1.217 1.00 0.00 C ATOM 169 C SER A 13 3.148 11.246 1.703 1.00 0.00 C ATOM 170 O SER A 13 3.429 10.152 1.232 1.00 0.00 O ATOM 171 CB SER A 13 2.891 13.186 0.173 1.00 0.00 C ATOM 172 OG SER A 13 3.587 13.955 -0.796 1.00 0.00 O ATOM 0 H SER A 13 5.242 12.617 -0.306 1.00 0.00 H new ATOM 0 HA SER A 13 3.957 13.152 2.096 1.00 0.00 H new ATOM 0 HB2 SER A 13 2.316 12.412 -0.335 1.00 0.00 H new ATOM 0 HB3 SER A 13 2.177 13.827 0.689 1.00 0.00 H new ATOM 0 HG SER A 13 2.946 14.345 -1.426 1.00 0.00 H new ATOM 178 N PRO A 14 2.204 11.375 2.649 1.00 0.00 N ATOM 179 CA PRO A 14 1.760 10.241 3.417 1.00 0.00 C ATOM 180 C PRO A 14 0.818 9.348 2.621 1.00 0.00 C ATOM 181 O PRO A 14 0.790 8.128 2.772 1.00 0.00 O ATOM 182 CB PRO A 14 1.025 10.782 4.666 1.00 0.00 C ATOM 183 CG PRO A 14 0.759 12.228 4.277 1.00 0.00 C ATOM 184 CD PRO A 14 2.092 12.441 3.578 1.00 0.00 C ATOM 0 HA PRO A 14 2.624 9.635 3.691 1.00 0.00 H new ATOM 0 HB2 PRO A 14 0.102 10.237 4.864 1.00 0.00 H new ATOM 0 HB3 PRO A 14 1.638 10.708 5.564 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -0.102 12.351 3.620 1.00 0.00 H new ATOM 0 HG3 PRO A 14 0.605 12.887 5.131 1.00 0.00 H new ATOM 0 HD2 PRO A 14 2.121 13.407 3.073 1.00 0.00 H new ATOM 0 HD3 PRO A 14 2.916 12.429 4.291 1.00 0.00 H new ATOM 192 N GLU A 15 0.037 9.974 1.744 1.00 0.00 N ATOM 193 CA GLU A 15 -0.770 9.266 0.771 1.00 0.00 C ATOM 194 C GLU A 15 0.102 8.418 -0.178 1.00 0.00 C ATOM 195 O GLU A 15 -0.274 7.290 -0.503 1.00 0.00 O ATOM 196 CB GLU A 15 -1.639 10.293 0.038 1.00 0.00 C ATOM 197 CG GLU A 15 -2.515 9.594 -1.003 1.00 0.00 C ATOM 198 CD GLU A 15 -3.588 10.521 -1.573 1.00 0.00 C ATOM 199 OE1 GLU A 15 -4.564 10.788 -0.835 1.00 0.00 O ATOM 200 OE2 GLU A 15 -3.416 10.937 -2.745 1.00 0.00 O ATOM 0 H GLU A 15 -0.050 10.989 1.693 1.00 0.00 H new ATOM 0 HA GLU A 15 -1.423 8.549 1.268 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -2.266 10.827 0.753 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -1.006 11.036 -0.448 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -1.888 9.226 -1.815 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -2.992 8.725 -0.549 1.00 0.00 H new ATOM 207 N GLU A 16 1.298 8.895 -0.560 1.00 0.00 N ATOM 208 CA GLU A 16 2.227 8.133 -1.410 1.00 0.00 C ATOM 209 C GLU A 16 2.689 6.843 -0.724 1.00 0.00 C ATOM 210 O GLU A 16 2.748 5.778 -1.343 1.00 0.00 O ATOM 211 CB GLU A 16 3.452 8.984 -1.796 1.00 0.00 C ATOM 212 CG GLU A 16 3.137 10.041 -2.861 1.00 0.00 C ATOM 213 CD GLU A 16 2.735 9.367 -4.191 1.00 0.00 C ATOM 214 OE1 GLU A 16 3.559 8.581 -4.701 1.00 0.00 O ATOM 215 OE2 GLU A 16 1.593 9.566 -4.679 1.00 0.00 O ATOM 0 H GLU A 16 1.647 9.815 -0.290 1.00 0.00 H new ATOM 0 HA GLU A 16 1.683 7.866 -2.316 1.00 0.00 H new ATOM 0 HB2 GLU A 16 3.839 9.478 -0.905 1.00 0.00 H new ATOM 0 HB3 GLU A 16 4.241 8.329 -2.165 1.00 0.00 H new ATOM 0 HG2 GLU A 16 2.329 10.685 -2.514 1.00 0.00 H new ATOM 0 HG3 GLU A 16 4.007 10.678 -3.018 1.00 0.00 H new ATOM 222 N LEU A 17 2.960 6.944 0.580 1.00 0.00 N ATOM 223 CA LEU A 17 3.320 5.848 1.463 1.00 0.00 C ATOM 224 C LEU A 17 2.316 4.674 1.351 1.00 0.00 C ATOM 225 O LEU A 17 2.726 3.525 1.173 1.00 0.00 O ATOM 226 CB LEU A 17 3.502 6.459 2.889 1.00 0.00 C ATOM 227 CG LEU A 17 4.954 6.725 3.316 1.00 0.00 C ATOM 228 CD1 LEU A 17 5.809 5.457 3.465 1.00 0.00 C ATOM 229 CD2 LEU A 17 5.609 7.708 2.348 1.00 0.00 C ATOM 0 H LEU A 17 2.931 7.840 1.066 1.00 0.00 H new ATOM 0 HA LEU A 17 4.263 5.379 1.181 1.00 0.00 H new ATOM 0 HB2 LEU A 17 2.950 7.398 2.936 1.00 0.00 H new ATOM 0 HB3 LEU A 17 3.046 5.785 3.615 1.00 0.00 H new ATOM 0 HG LEU A 17 4.904 7.160 4.314 1.00 0.00 H new ATOM 0 HD11 LEU A 17 6.819 5.733 3.768 1.00 0.00 H new ATOM 0 HD12 LEU A 17 5.368 4.807 4.221 1.00 0.00 H new ATOM 0 HD13 LEU A 17 5.848 4.930 2.512 1.00 0.00 H new ATOM 0 HD21 LEU A 17 6.638 7.892 2.657 1.00 0.00 H new ATOM 0 HD22 LEU A 17 5.602 7.288 1.342 1.00 0.00 H new ATOM 0 HD23 LEU A 17 5.055 8.647 2.353 1.00 0.00 H new ATOM 241 N SER A 18 1.005 4.959 1.356 1.00 0.00 N ATOM 242 CA SER A 18 -0.073 3.968 1.181 1.00 0.00 C ATOM 243 C SER A 18 0.052 3.162 -0.115 1.00 0.00 C ATOM 244 O SER A 18 0.052 1.928 -0.072 1.00 0.00 O ATOM 245 CB SER A 18 -1.450 4.640 1.221 1.00 0.00 C ATOM 246 OG SER A 18 -1.704 5.174 2.505 1.00 0.00 O ATOM 0 H SER A 18 0.654 5.908 1.485 1.00 0.00 H new ATOM 0 HA SER A 18 0.029 3.274 2.015 1.00 0.00 H new ATOM 0 HB2 SER A 18 -1.495 5.434 0.475 1.00 0.00 H new ATOM 0 HB3 SER A 18 -2.222 3.915 0.963 1.00 0.00 H new ATOM 0 HG SER A 18 -2.586 5.601 2.513 1.00 0.00 H new ATOM 252 N ARG A 19 0.177 3.853 -1.262 1.00 0.00 N ATOM 253 CA ARG A 19 0.352 3.230 -2.585 1.00 0.00 C ATOM 254 C ARG A 19 1.545 2.272 -2.580 1.00 0.00 C ATOM 255 O ARG A 19 1.408 1.119 -2.990 1.00 0.00 O ATOM 256 CB ARG A 19 0.524 4.305 -3.673 1.00 0.00 C ATOM 257 CG ARG A 19 -0.749 5.132 -3.922 1.00 0.00 C ATOM 258 CD ARG A 19 -0.476 6.333 -4.840 1.00 0.00 C ATOM 259 NE ARG A 19 0.035 5.929 -6.160 1.00 0.00 N ATOM 260 CZ ARG A 19 0.598 6.721 -7.066 1.00 0.00 C ATOM 261 NH1 ARG A 19 0.853 7.997 -6.859 1.00 0.00 N ATOM 262 NH2 ARG A 19 0.932 6.212 -8.234 1.00 0.00 N ATOM 0 H ARG A 19 0.159 4.872 -1.296 1.00 0.00 H new ATOM 0 HA ARG A 19 -0.546 2.655 -2.811 1.00 0.00 H new ATOM 0 HB2 ARG A 19 1.334 4.976 -3.386 1.00 0.00 H new ATOM 0 HB3 ARG A 19 0.824 3.824 -4.604 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -1.513 4.497 -4.371 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -1.146 5.484 -2.970 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -1.396 6.904 -4.969 1.00 0.00 H new ATOM 0 HD3 ARG A 19 0.246 6.995 -4.362 1.00 0.00 H new ATOM 0 HE ARG A 19 -0.052 4.942 -6.403 1.00 0.00 H new ATOM 0 HH11 ARG A 19 0.616 8.426 -5.964 1.00 0.00 H new ATOM 0 HH12 ARG A 19 1.287 8.556 -7.593 1.00 0.00 H new ATOM 0 HH21 ARG A 19 0.757 5.226 -8.430 1.00 0.00 H new ATOM 0 HH22 ARG A 19 1.365 6.804 -8.943 1.00 0.00 H new ATOM 276 N TYR A 20 2.696 2.734 -2.077 1.00 0.00 N ATOM 277 CA TYR A 20 3.903 1.920 -1.935 1.00 0.00 C ATOM 278 C TYR A 20 3.654 0.630 -1.130 1.00 0.00 C ATOM 279 O TYR A 20 3.955 -0.467 -1.607 1.00 0.00 O ATOM 280 CB TYR A 20 5.019 2.765 -1.306 1.00 0.00 C ATOM 281 CG TYR A 20 6.195 1.922 -0.859 1.00 0.00 C ATOM 282 CD1 TYR A 20 7.108 1.435 -1.812 1.00 0.00 C ATOM 283 CD2 TYR A 20 6.331 1.565 0.498 1.00 0.00 C ATOM 284 CE1 TYR A 20 8.153 0.586 -1.413 1.00 0.00 C ATOM 285 CE2 TYR A 20 7.385 0.724 0.902 1.00 0.00 C ATOM 286 CZ TYR A 20 8.295 0.230 -0.056 1.00 0.00 C ATOM 287 OH TYR A 20 9.310 -0.589 0.326 1.00 0.00 O ATOM 0 H TYR A 20 2.814 3.694 -1.754 1.00 0.00 H new ATOM 0 HA TYR A 20 4.212 1.599 -2.930 1.00 0.00 H new ATOM 0 HB2 TYR A 20 5.360 3.507 -2.027 1.00 0.00 H new ATOM 0 HB3 TYR A 20 4.620 3.311 -0.451 1.00 0.00 H new ATOM 0 HD1 TYR A 20 7.005 1.714 -2.850 1.00 0.00 H new ATOM 0 HD2 TYR A 20 5.627 1.937 1.227 1.00 0.00 H new ATOM 0 HE1 TYR A 20 8.849 0.205 -2.146 1.00 0.00 H new ATOM 0 HE2 TYR A 20 7.497 0.458 1.943 1.00 0.00 H new ATOM 0 HH TYR A 20 9.266 -0.735 1.294 1.00 0.00 H new ATOM 297 N TYR A 21 3.088 0.755 0.078 1.00 0.00 N ATOM 298 CA TYR A 21 2.816 -0.380 0.963 1.00 0.00 C ATOM 299 C TYR A 21 1.931 -1.450 0.314 1.00 0.00 C ATOM 300 O TYR A 21 2.256 -2.639 0.386 1.00 0.00 O ATOM 301 CB TYR A 21 2.162 0.118 2.260 1.00 0.00 C ATOM 302 CG TYR A 21 3.115 0.682 3.286 1.00 0.00 C ATOM 303 CD1 TYR A 21 4.159 -0.104 3.811 1.00 0.00 C ATOM 304 CD2 TYR A 21 2.911 1.990 3.758 1.00 0.00 C ATOM 305 CE1 TYR A 21 4.997 0.422 4.812 1.00 0.00 C ATOM 306 CE2 TYR A 21 3.754 2.528 4.741 1.00 0.00 C ATOM 307 CZ TYR A 21 4.789 1.739 5.283 1.00 0.00 C ATOM 308 OH TYR A 21 5.562 2.252 6.278 1.00 0.00 O ATOM 0 H TYR A 21 2.805 1.654 0.469 1.00 0.00 H new ATOM 0 HA TYR A 21 3.775 -0.851 1.178 1.00 0.00 H new ATOM 0 HB2 TYR A 21 1.430 0.885 2.007 1.00 0.00 H new ATOM 0 HB3 TYR A 21 1.614 -0.709 2.712 1.00 0.00 H new ATOM 0 HD1 TYR A 21 4.316 -1.108 3.446 1.00 0.00 H new ATOM 0 HD2 TYR A 21 2.101 2.584 3.362 1.00 0.00 H new ATOM 0 HE1 TYR A 21 5.797 -0.179 5.219 1.00 0.00 H new ATOM 0 HE2 TYR A 21 3.611 3.543 5.082 1.00 0.00 H new ATOM 0 HH TYR A 21 5.278 3.170 6.473 1.00 0.00 H new ATOM 318 N ALA A 22 0.828 -1.034 -0.324 1.00 0.00 N ATOM 319 CA ALA A 22 -0.037 -1.918 -1.101 1.00 0.00 C ATOM 320 C ALA A 22 0.744 -2.650 -2.209 1.00 0.00 C ATOM 321 O ALA A 22 0.639 -3.876 -2.325 1.00 0.00 O ATOM 322 CB ALA A 22 -1.209 -1.095 -1.652 1.00 0.00 C ATOM 0 H ALA A 22 0.513 -0.064 -0.312 1.00 0.00 H new ATOM 0 HA ALA A 22 -0.432 -2.704 -0.457 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -1.865 -1.741 -2.235 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -1.770 -0.661 -0.824 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -0.826 -0.297 -2.289 1.00 0.00 H new ATOM 328 N SER A 23 1.578 -1.933 -2.976 1.00 0.00 N ATOM 329 CA SER A 23 2.397 -2.525 -4.042 1.00 0.00 C ATOM 330 C SER A 23 3.367 -3.606 -3.544 1.00 0.00 C ATOM 331 O SER A 23 3.606 -4.578 -4.265 1.00 0.00 O ATOM 332 CB SER A 23 3.202 -1.454 -4.776 1.00 0.00 C ATOM 333 OG SER A 23 2.362 -0.494 -5.375 1.00 0.00 O ATOM 0 H SER A 23 1.703 -0.926 -2.874 1.00 0.00 H new ATOM 0 HA SER A 23 1.685 -2.999 -4.717 1.00 0.00 H new ATOM 0 HB2 SER A 23 3.877 -0.962 -4.076 1.00 0.00 H new ATOM 0 HB3 SER A 23 3.822 -1.923 -5.540 1.00 0.00 H new ATOM 0 HG SER A 23 2.002 0.102 -4.685 1.00 0.00 H new ATOM 339 N LEU A 24 3.902 -3.469 -2.320 1.00 0.00 N ATOM 340 CA LEU A 24 4.779 -4.464 -1.692 1.00 0.00 C ATOM 341 C LEU A 24 4.105 -5.846 -1.668 1.00 0.00 C ATOM 342 O LEU A 24 4.610 -6.808 -2.256 1.00 0.00 O ATOM 343 CB LEU A 24 5.166 -3.988 -0.274 1.00 0.00 C ATOM 344 CG LEU A 24 6.491 -4.544 0.282 1.00 0.00 C ATOM 345 CD1 LEU A 24 6.533 -6.076 0.363 1.00 0.00 C ATOM 346 CD2 LEU A 24 7.689 -4.033 -0.525 1.00 0.00 C ATOM 0 H LEU A 24 3.734 -2.652 -1.733 1.00 0.00 H new ATOM 0 HA LEU A 24 5.692 -4.566 -2.279 1.00 0.00 H new ATOM 0 HB2 LEU A 24 5.225 -2.900 -0.280 1.00 0.00 H new ATOM 0 HB3 LEU A 24 4.364 -4.260 0.412 1.00 0.00 H new ATOM 0 HG LEU A 24 6.553 -4.172 1.305 1.00 0.00 H new ATOM 0 HD11 LEU A 24 7.496 -6.393 0.763 1.00 0.00 H new ATOM 0 HD12 LEU A 24 5.735 -6.428 1.017 1.00 0.00 H new ATOM 0 HD13 LEU A 24 6.398 -6.497 -0.633 1.00 0.00 H new ATOM 0 HD21 LEU A 24 8.609 -4.442 -0.109 1.00 0.00 H new ATOM 0 HD22 LEU A 24 7.589 -4.348 -1.564 1.00 0.00 H new ATOM 0 HD23 LEU A 24 7.722 -2.945 -0.477 1.00 0.00 H new ATOM 358 N ARG A 25 2.935 -5.923 -1.014 1.00 0.00 N ATOM 359 CA ARG A 25 2.121 -7.143 -0.964 1.00 0.00 C ATOM 360 C ARG A 25 1.687 -7.571 -2.361 1.00 0.00 C ATOM 361 O ARG A 25 1.673 -8.767 -2.633 1.00 0.00 O ATOM 362 CB ARG A 25 0.892 -6.984 -0.047 1.00 0.00 C ATOM 363 CG ARG A 25 1.217 -7.236 1.434 1.00 0.00 C ATOM 364 CD ARG A 25 1.730 -5.975 2.136 1.00 0.00 C ATOM 365 NE ARG A 25 2.536 -6.295 3.327 1.00 0.00 N ATOM 366 CZ ARG A 25 3.190 -5.416 4.075 1.00 0.00 C ATOM 367 NH1 ARG A 25 3.135 -4.127 3.825 1.00 0.00 N ATOM 368 NH2 ARG A 25 3.916 -5.816 5.094 1.00 0.00 N ATOM 0 H ARG A 25 2.528 -5.138 -0.505 1.00 0.00 H new ATOM 0 HA ARG A 25 2.751 -7.924 -0.539 1.00 0.00 H new ATOM 0 HB2 ARG A 25 0.488 -5.978 -0.159 1.00 0.00 H new ATOM 0 HB3 ARG A 25 0.114 -7.677 -0.367 1.00 0.00 H new ATOM 0 HG2 ARG A 25 0.324 -7.596 1.944 1.00 0.00 H new ATOM 0 HG3 ARG A 25 1.967 -8.023 1.511 1.00 0.00 H new ATOM 0 HD2 ARG A 25 2.330 -5.391 1.439 1.00 0.00 H new ATOM 0 HD3 ARG A 25 0.884 -5.353 2.427 1.00 0.00 H new ATOM 0 HE ARG A 25 2.596 -7.276 3.600 1.00 0.00 H new ATOM 0 HH11 ARG A 25 2.580 -3.783 3.041 1.00 0.00 H new ATOM 0 HH12 ARG A 25 3.647 -3.471 4.415 1.00 0.00 H new ATOM 0 HH21 ARG A 25 3.980 -6.810 5.316 1.00 0.00 H new ATOM 0 HH22 ARG A 25 4.415 -5.133 5.664 1.00 0.00 H new ATOM 382 N HIS A 26 1.375 -6.621 -3.249 1.00 0.00 N ATOM 383 CA HIS A 26 0.969 -6.916 -4.620 1.00 0.00 C ATOM 384 C HIS A 26 1.999 -7.772 -5.366 1.00 0.00 C ATOM 385 O HIS A 26 1.663 -8.861 -5.827 1.00 0.00 O ATOM 386 CB HIS A 26 0.669 -5.618 -5.382 1.00 0.00 C ATOM 387 CG HIS A 26 -0.228 -5.827 -6.572 1.00 0.00 C ATOM 388 ND1 HIS A 26 -1.314 -6.671 -6.622 1.00 0.00 N ATOM 389 CD2 HIS A 26 -0.145 -5.186 -7.779 1.00 0.00 C ATOM 390 CE1 HIS A 26 -1.873 -6.541 -7.836 1.00 0.00 C ATOM 391 NE2 HIS A 26 -1.206 -5.638 -8.570 1.00 0.00 N ATOM 0 H HIS A 26 1.398 -5.624 -3.033 1.00 0.00 H new ATOM 0 HA HIS A 26 0.056 -7.508 -4.567 1.00 0.00 H new ATOM 0 HB2 HIS A 26 0.202 -4.905 -4.703 1.00 0.00 H new ATOM 0 HB3 HIS A 26 1.607 -5.174 -5.715 1.00 0.00 H new ATOM 0 HD2 HIS A 26 0.604 -4.463 -8.068 1.00 0.00 H new ATOM 0 HE1 HIS A 26 -2.740 -7.088 -8.175 1.00 0.00 H new ATOM 0 HE2 HIS A 26 -1.429 -5.339 -9.519 1.00 0.00 H new ATOM 399 N TYR A 27 3.258 -7.319 -5.440 1.00 0.00 N ATOM 400 CA TYR A 27 4.328 -8.112 -6.046 1.00 0.00 C ATOM 401 C TYR A 27 4.536 -9.433 -5.301 1.00 0.00 C ATOM 402 O TYR A 27 4.619 -10.493 -5.930 1.00 0.00 O ATOM 403 CB TYR A 27 5.633 -7.312 -6.075 1.00 0.00 C ATOM 404 CG TYR A 27 6.799 -8.129 -6.604 1.00 0.00 C ATOM 405 CD1 TYR A 27 7.514 -8.983 -5.738 1.00 0.00 C ATOM 406 CD2 TYR A 27 7.142 -8.071 -7.967 1.00 0.00 C ATOM 407 CE1 TYR A 27 8.581 -9.762 -6.220 1.00 0.00 C ATOM 408 CE2 TYR A 27 8.201 -8.857 -8.457 1.00 0.00 C ATOM 409 CZ TYR A 27 8.928 -9.700 -7.586 1.00 0.00 C ATOM 410 OH TYR A 27 9.967 -10.442 -8.054 1.00 0.00 O ATOM 0 H TYR A 27 3.557 -6.410 -5.088 1.00 0.00 H new ATOM 0 HA TYR A 27 4.030 -8.346 -7.068 1.00 0.00 H new ATOM 0 HB2 TYR A 27 5.500 -6.427 -6.698 1.00 0.00 H new ATOM 0 HB3 TYR A 27 5.864 -6.962 -5.069 1.00 0.00 H new ATOM 0 HD1 TYR A 27 7.239 -9.039 -4.695 1.00 0.00 H new ATOM 0 HD2 TYR A 27 6.594 -7.424 -8.636 1.00 0.00 H new ATOM 0 HE1 TYR A 27 9.132 -10.404 -5.548 1.00 0.00 H new ATOM 0 HE2 TYR A 27 8.460 -8.816 -9.505 1.00 0.00 H new ATOM 0 HH TYR A 27 10.074 -10.286 -9.016 1.00 0.00 H new ATOM 420 N LEU A 28 4.607 -9.377 -3.962 1.00 0.00 N ATOM 421 CA LEU A 28 4.782 -10.571 -3.139 1.00 0.00 C ATOM 422 C LEU A 28 3.688 -11.616 -3.422 1.00 0.00 C ATOM 423 O LEU A 28 3.978 -12.804 -3.398 1.00 0.00 O ATOM 424 CB LEU A 28 4.846 -10.177 -1.654 1.00 0.00 C ATOM 425 CG LEU A 28 5.343 -11.319 -0.745 1.00 0.00 C ATOM 426 CD1 LEU A 28 6.872 -11.440 -0.758 1.00 0.00 C ATOM 427 CD2 LEU A 28 4.878 -11.080 0.693 1.00 0.00 C ATOM 0 H LEU A 28 4.545 -8.509 -3.429 1.00 0.00 H new ATOM 0 HA LEU A 28 5.728 -11.044 -3.401 1.00 0.00 H new ATOM 0 HB2 LEU A 28 5.506 -9.317 -1.541 1.00 0.00 H new ATOM 0 HB3 LEU A 28 3.855 -9.864 -1.325 1.00 0.00 H new ATOM 0 HG LEU A 28 4.923 -12.247 -1.133 1.00 0.00 H new ATOM 0 HD11 LEU A 28 7.178 -12.257 -0.104 1.00 0.00 H new ATOM 0 HD12 LEU A 28 7.212 -11.641 -1.774 1.00 0.00 H new ATOM 0 HD13 LEU A 28 7.314 -10.508 -0.405 1.00 0.00 H new ATOM 0 HD21 LEU A 28 5.233 -11.891 1.330 1.00 0.00 H new ATOM 0 HD22 LEU A 28 5.281 -10.133 1.053 1.00 0.00 H new ATOM 0 HD23 LEU A 28 3.789 -11.046 0.722 1.00 0.00 H new ATOM 439 N ASN A 29 2.467 -11.200 -3.778 1.00 0.00 N ATOM 440 CA ASN A 29 1.369 -12.088 -4.157 1.00 0.00 C ATOM 441 C ASN A 29 1.666 -12.890 -5.445 1.00 0.00 C ATOM 442 O ASN A 29 1.267 -14.052 -5.564 1.00 0.00 O ATOM 443 CB ASN A 29 0.083 -11.261 -4.285 1.00 0.00 C ATOM 444 CG ASN A 29 -1.160 -12.126 -4.177 1.00 0.00 C ATOM 445 OD1 ASN A 29 -1.676 -12.375 -3.101 1.00 0.00 O ATOM 446 ND2 ASN A 29 -1.698 -12.587 -5.284 1.00 0.00 N ATOM 0 H ASN A 29 2.212 -10.213 -3.810 1.00 0.00 H new ATOM 0 HA ASN A 29 1.244 -12.836 -3.374 1.00 0.00 H new ATOM 0 HB2 ASN A 29 0.063 -10.498 -3.507 1.00 0.00 H new ATOM 0 HB3 ASN A 29 0.080 -10.740 -5.242 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -2.546 -13.152 -5.242 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -1.267 -12.380 -6.185 1.00 0.00 H new ATOM 453 N LEU A 30 2.392 -12.296 -6.401 1.00 0.00 N ATOM 454 CA LEU A 30 2.781 -12.947 -7.654 1.00 0.00 C ATOM 455 C LEU A 30 3.928 -13.951 -7.436 1.00 0.00 C ATOM 456 O LEU A 30 3.904 -15.041 -8.005 1.00 0.00 O ATOM 457 CB LEU A 30 3.162 -11.864 -8.684 1.00 0.00 C ATOM 458 CG LEU A 30 3.159 -12.407 -10.127 1.00 0.00 C ATOM 459 CD1 LEU A 30 1.768 -12.291 -10.766 1.00 0.00 C ATOM 460 CD2 LEU A 30 4.175 -11.654 -10.990 1.00 0.00 C ATOM 0 H LEU A 30 2.729 -11.337 -6.323 1.00 0.00 H new ATOM 0 HA LEU A 30 1.937 -13.522 -8.036 1.00 0.00 H new ATOM 0 HB2 LEU A 30 2.462 -11.032 -8.609 1.00 0.00 H new ATOM 0 HB3 LEU A 30 4.151 -11.471 -8.447 1.00 0.00 H new ATOM 0 HG LEU A 30 3.435 -13.460 -10.077 1.00 0.00 H new ATOM 0 HD11 LEU A 30 1.801 -12.683 -11.783 1.00 0.00 H new ATOM 0 HD12 LEU A 30 1.049 -12.864 -10.180 1.00 0.00 H new ATOM 0 HD13 LEU A 30 1.465 -11.244 -10.790 1.00 0.00 H new ATOM 0 HD21 LEU A 30 4.157 -12.053 -12.004 1.00 0.00 H new ATOM 0 HD22 LEU A 30 3.920 -10.595 -11.012 1.00 0.00 H new ATOM 0 HD23 LEU A 30 5.173 -11.778 -10.569 1.00 0.00 H new ATOM 472 N VAL A 31 4.900 -13.615 -6.572 1.00 0.00 N ATOM 473 CA VAL A 31 6.050 -14.482 -6.243 1.00 0.00 C ATOM 474 C VAL A 31 5.722 -15.575 -5.204 1.00 0.00 C ATOM 475 O VAL A 31 6.595 -16.363 -4.844 1.00 0.00 O ATOM 476 CB VAL A 31 7.280 -13.618 -5.870 1.00 0.00 C ATOM 477 CG1 VAL A 31 7.240 -13.059 -4.442 1.00 0.00 C ATOM 478 CG2 VAL A 31 8.609 -14.356 -6.081 1.00 0.00 C ATOM 0 H VAL A 31 4.912 -12.724 -6.075 1.00 0.00 H new ATOM 0 HA VAL A 31 6.305 -15.048 -7.139 1.00 0.00 H new ATOM 0 HB VAL A 31 7.223 -12.776 -6.560 1.00 0.00 H new ATOM 0 HG11 VAL A 31 8.136 -12.466 -4.258 1.00 0.00 H new ATOM 0 HG12 VAL A 31 6.358 -12.431 -4.322 1.00 0.00 H new ATOM 0 HG13 VAL A 31 7.198 -13.883 -3.730 1.00 0.00 H new ATOM 0 HG21 VAL A 31 9.436 -13.703 -5.804 1.00 0.00 H new ATOM 0 HG22 VAL A 31 8.630 -15.252 -5.460 1.00 0.00 H new ATOM 0 HG23 VAL A 31 8.706 -14.639 -7.129 1.00 0.00 H new ATOM 488 N THR A 32 4.460 -15.663 -4.754 1.00 0.00 N ATOM 489 CA THR A 32 3.991 -16.627 -3.739 1.00 0.00 C ATOM 490 C THR A 32 2.821 -17.505 -4.202 1.00 0.00 C ATOM 491 O THR A 32 2.730 -18.646 -3.758 1.00 0.00 O ATOM 492 CB THR A 32 3.641 -15.898 -2.429 1.00 0.00 C ATOM 493 OG1 THR A 32 3.504 -16.806 -1.361 1.00 0.00 O ATOM 494 CG2 THR A 32 2.324 -15.135 -2.531 1.00 0.00 C ATOM 0 H THR A 32 3.717 -15.052 -5.093 1.00 0.00 H new ATOM 0 HA THR A 32 4.822 -17.312 -3.568 1.00 0.00 H new ATOM 0 HB THR A 32 4.463 -15.205 -2.250 1.00 0.00 H new ATOM 0 HG1 THR A 32 3.283 -16.316 -0.541 1.00 0.00 H new ATOM 0 HG21 THR A 32 2.118 -14.637 -1.584 1.00 0.00 H new ATOM 0 HG22 THR A 32 2.395 -14.391 -3.325 1.00 0.00 H new ATOM 0 HG23 THR A 32 1.517 -15.831 -2.758 1.00 0.00 H new