USER MOD reduce.3.24.130724 H: found=0, std=0, add=206, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 205 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 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 SER OG : rot 180:sc= 0 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 180:sc= 0 USER MOD Single : A 26 HIS : no HE2:sc= -0.16 K(o=-0.16,f=-0.9) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= -0.0435 X(o=-0.044,f=-0.051) USER MOD ----------------------------------------------------------------- ATOM 70 N PRO A 5 2.558 0.920 -3.688 1.00 0.00 N ATOM 71 CA PRO A 5 2.532 2.022 -4.652 1.00 0.00 C ATOM 72 C PRO A 5 3.698 3.001 -4.443 1.00 0.00 C ATOM 73 O PRO A 5 4.370 2.980 -3.411 1.00 0.00 O ATOM 74 CB PRO A 5 1.171 2.704 -4.478 1.00 0.00 C ATOM 75 CG PRO A 5 0.685 2.293 -3.094 1.00 0.00 C ATOM 76 CD PRO A 5 1.514 1.080 -2.686 1.00 0.00 C ATOM 0 HA PRO A 5 2.657 1.652 -5.670 1.00 0.00 H new ATOM 0 HB2 PRO A 5 1.262 3.787 -4.557 1.00 0.00 H new ATOM 0 HB3 PRO A 5 0.471 2.386 -5.250 1.00 0.00 H new ATOM 0 HG2 PRO A 5 0.812 3.107 -2.381 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -0.377 2.048 -3.113 1.00 0.00 H new ATOM 0 HD2 PRO A 5 1.948 1.225 -1.697 1.00 0.00 H new ATOM 0 HD3 PRO A 5 0.891 0.187 -2.633 1.00 0.00 H new ATOM 84 N GLU A 6 3.929 3.884 -5.423 1.00 0.00 N ATOM 85 CA GLU A 6 4.988 4.898 -5.353 1.00 0.00 C ATOM 86 C GLU A 6 4.749 5.882 -4.197 1.00 0.00 C ATOM 87 O GLU A 6 3.621 6.022 -3.737 1.00 0.00 O ATOM 88 CB GLU A 6 5.068 5.677 -6.680 1.00 0.00 C ATOM 89 CG GLU A 6 6.503 6.134 -7.004 1.00 0.00 C ATOM 90 CD GLU A 6 7.115 5.308 -8.143 1.00 0.00 C ATOM 91 OE1 GLU A 6 7.267 4.086 -7.917 1.00 0.00 O ATOM 92 OE2 GLU A 6 7.406 5.902 -9.215 1.00 0.00 O ATOM 0 H GLU A 6 3.387 3.915 -6.286 1.00 0.00 H new ATOM 0 HA GLU A 6 5.930 4.379 -5.174 1.00 0.00 H new ATOM 0 HB2 GLU A 6 4.697 5.049 -7.490 1.00 0.00 H new ATOM 0 HB3 GLU A 6 4.415 6.548 -6.627 1.00 0.00 H new ATOM 0 HG2 GLU A 6 6.496 7.188 -7.281 1.00 0.00 H new ATOM 0 HG3 GLU A 6 7.124 6.043 -6.113 1.00 0.00 H new ATOM 99 N TYR A 7 5.784 6.611 -3.764 1.00 0.00 N ATOM 100 CA TYR A 7 5.721 7.556 -2.644 1.00 0.00 C ATOM 101 C TYR A 7 5.816 9.001 -3.181 1.00 0.00 C ATOM 102 O TYR A 7 6.929 9.490 -3.379 1.00 0.00 O ATOM 103 CB TYR A 7 6.826 7.201 -1.625 1.00 0.00 C ATOM 104 CG TYR A 7 6.553 7.616 -0.185 1.00 0.00 C ATOM 105 CD1 TYR A 7 6.254 8.955 0.141 1.00 0.00 C ATOM 106 CD2 TYR A 7 6.622 6.653 0.842 1.00 0.00 C ATOM 107 CE1 TYR A 7 5.995 9.323 1.477 1.00 0.00 C ATOM 108 CE2 TYR A 7 6.384 7.018 2.180 1.00 0.00 C ATOM 109 CZ TYR A 7 6.067 8.354 2.501 1.00 0.00 C ATOM 110 OH TYR A 7 5.833 8.698 3.796 1.00 0.00 O ATOM 0 H TYR A 7 6.708 6.559 -4.192 1.00 0.00 H new ATOM 0 HA TYR A 7 4.768 7.485 -2.119 1.00 0.00 H new ATOM 0 HB2 TYR A 7 6.985 6.123 -1.649 1.00 0.00 H new ATOM 0 HB3 TYR A 7 7.757 7.668 -1.948 1.00 0.00 H new ATOM 0 HD1 TYR A 7 6.223 9.703 -0.637 1.00 0.00 H new ATOM 0 HD2 TYR A 7 6.859 5.628 0.600 1.00 0.00 H new ATOM 0 HE1 TYR A 7 5.742 10.345 1.717 1.00 0.00 H new ATOM 0 HE2 TYR A 7 6.444 6.275 2.961 1.00 0.00 H new ATOM 0 HH TYR A 7 5.924 7.906 4.366 1.00 0.00 H new ATOM 120 N PRO A 8 4.690 9.704 -3.434 1.00 0.00 N ATOM 121 CA PRO A 8 4.719 11.081 -3.933 1.00 0.00 C ATOM 122 C PRO A 8 5.172 12.083 -2.859 1.00 0.00 C ATOM 123 O PRO A 8 5.778 13.105 -3.175 1.00 0.00 O ATOM 124 CB PRO A 8 3.296 11.371 -4.424 1.00 0.00 C ATOM 125 CG PRO A 8 2.394 10.371 -3.697 1.00 0.00 C ATOM 126 CD PRO A 8 3.322 9.249 -3.233 1.00 0.00 C ATOM 0 HA PRO A 8 5.448 11.191 -4.736 1.00 0.00 H new ATOM 0 HB2 PRO A 8 3.005 12.397 -4.197 1.00 0.00 H new ATOM 0 HB3 PRO A 8 3.223 11.250 -5.505 1.00 0.00 H new ATOM 0 HG2 PRO A 8 1.890 10.839 -2.851 1.00 0.00 H new ATOM 0 HG3 PRO A 8 1.617 9.989 -4.359 1.00 0.00 H new ATOM 0 HD2 PRO A 8 3.146 9.015 -2.183 1.00 0.00 H new ATOM 0 HD3 PRO A 8 3.134 8.337 -3.799 1.00 0.00 H new ATOM 134 N GLY A 9 4.901 11.768 -1.589 1.00 0.00 N ATOM 135 CA GLY A 9 5.198 12.586 -0.418 1.00 0.00 C ATOM 136 C GLY A 9 3.920 13.022 0.300 1.00 0.00 C ATOM 137 O GLY A 9 2.815 12.910 -0.226 1.00 0.00 O ATOM 0 H GLY A 9 4.445 10.890 -1.341 1.00 0.00 H new ATOM 0 HA2 GLY A 9 5.829 12.023 0.270 1.00 0.00 H new ATOM 0 HA3 GLY A 9 5.764 13.466 -0.722 1.00 0.00 H new ATOM 141 N GLU A 10 4.077 13.565 1.506 1.00 0.00 N ATOM 142 CA GLU A 10 2.985 14.123 2.315 1.00 0.00 C ATOM 143 C GLU A 10 2.621 15.577 1.934 1.00 0.00 C ATOM 144 O GLU A 10 2.142 16.342 2.767 1.00 0.00 O ATOM 145 CB GLU A 10 3.322 13.955 3.807 1.00 0.00 C ATOM 146 CG GLU A 10 4.658 14.592 4.219 1.00 0.00 C ATOM 147 CD GLU A 10 4.673 14.902 5.719 1.00 0.00 C ATOM 148 OE1 GLU A 10 4.428 13.951 6.497 1.00 0.00 O ATOM 149 OE2 GLU A 10 4.886 16.094 6.044 1.00 0.00 O ATOM 0 H GLU A 10 4.987 13.633 1.962 1.00 0.00 H new ATOM 0 HA GLU A 10 2.077 13.560 2.099 1.00 0.00 H new ATOM 0 HB2 GLU A 10 2.522 14.395 4.402 1.00 0.00 H new ATOM 0 HB3 GLU A 10 3.349 12.892 4.046 1.00 0.00 H new ATOM 0 HG2 GLU A 10 5.478 13.917 3.974 1.00 0.00 H new ATOM 0 HG3 GLU A 10 4.819 15.509 3.652 1.00 0.00 H new ATOM 156 N ASP A 11 2.836 15.956 0.668 1.00 0.00 N ATOM 157 CA ASP A 11 2.635 17.311 0.141 1.00 0.00 C ATOM 158 C ASP A 11 2.056 17.231 -1.285 1.00 0.00 C ATOM 159 O ASP A 11 2.723 17.506 -2.280 1.00 0.00 O ATOM 160 CB ASP A 11 3.952 18.109 0.233 1.00 0.00 C ATOM 161 CG ASP A 11 3.714 19.627 0.260 1.00 0.00 C ATOM 162 OD1 ASP A 11 3.377 20.142 1.349 1.00 0.00 O ATOM 163 OD2 ASP A 11 3.883 20.275 -0.795 1.00 0.00 O ATOM 0 H ASP A 11 3.167 15.304 -0.043 1.00 0.00 H new ATOM 0 HA ASP A 11 1.906 17.854 0.742 1.00 0.00 H new ATOM 0 HB2 ASP A 11 4.492 17.812 1.132 1.00 0.00 H new ATOM 0 HB3 ASP A 11 4.586 17.858 -0.617 1.00 0.00 H new ATOM 168 N ALA A 12 0.800 16.785 -1.382 1.00 0.00 N ATOM 169 CA ALA A 12 0.058 16.651 -2.632 1.00 0.00 C ATOM 170 C ALA A 12 -1.382 17.157 -2.475 1.00 0.00 C ATOM 171 O ALA A 12 -1.829 17.491 -1.373 1.00 0.00 O ATOM 172 CB ALA A 12 0.133 15.187 -3.110 1.00 0.00 C ATOM 0 H ALA A 12 0.258 16.500 -0.566 1.00 0.00 H new ATOM 0 HA ALA A 12 0.510 17.277 -3.401 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -0.419 15.080 -4.044 1.00 0.00 H new ATOM 0 HB2 ALA A 12 1.175 14.910 -3.271 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -0.303 14.535 -2.354 1.00 0.00 H new ATOM 178 N SER A 13 -2.104 17.219 -3.600 1.00 0.00 N ATOM 179 CA SER A 13 -3.509 17.629 -3.641 1.00 0.00 C ATOM 180 C SER A 13 -4.395 16.746 -2.748 1.00 0.00 C ATOM 181 O SER A 13 -4.082 15.566 -2.552 1.00 0.00 O ATOM 182 CB SER A 13 -4.022 17.581 -5.084 1.00 0.00 C ATOM 183 OG SER A 13 -3.865 18.848 -5.682 1.00 0.00 O ATOM 0 H SER A 13 -1.723 16.983 -4.516 1.00 0.00 H new ATOM 0 HA SER A 13 -3.565 18.648 -3.258 1.00 0.00 H new ATOM 0 HB2 SER A 13 -3.473 16.829 -5.651 1.00 0.00 H new ATOM 0 HB3 SER A 13 -5.072 17.288 -5.098 1.00 0.00 H new ATOM 0 HG SER A 13 -4.192 18.817 -6.605 1.00 0.00 H new ATOM 189 N PRO A 14 -5.551 17.268 -2.285 1.00 0.00 N ATOM 190 CA PRO A 14 -6.456 16.535 -1.403 1.00 0.00 C ATOM 191 C PRO A 14 -7.113 15.333 -2.096 1.00 0.00 C ATOM 192 O PRO A 14 -7.612 14.445 -1.414 1.00 0.00 O ATOM 193 CB PRO A 14 -7.487 17.559 -0.917 1.00 0.00 C ATOM 194 CG PRO A 14 -7.473 18.677 -1.960 1.00 0.00 C ATOM 195 CD PRO A 14 -6.123 18.557 -2.665 1.00 0.00 C ATOM 0 HA PRO A 14 -5.911 16.097 -0.567 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -8.477 17.111 -0.835 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -7.227 17.940 0.071 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -8.296 18.566 -2.666 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -7.585 19.654 -1.490 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -6.247 18.619 -3.746 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -5.462 19.373 -2.372 1.00 0.00 H new ATOM 203 N GLU A 15 -7.064 15.282 -3.434 1.00 0.00 N ATOM 204 CA GLU A 15 -7.551 14.174 -4.253 1.00 0.00 C ATOM 205 C GLU A 15 -6.410 13.253 -4.705 1.00 0.00 C ATOM 206 O GLU A 15 -6.496 12.040 -4.522 1.00 0.00 O ATOM 207 CB GLU A 15 -8.314 14.735 -5.469 1.00 0.00 C ATOM 208 CG GLU A 15 -9.556 13.894 -5.791 1.00 0.00 C ATOM 209 CD GLU A 15 -10.631 13.991 -4.702 1.00 0.00 C ATOM 210 OE1 GLU A 15 -10.881 15.127 -4.242 1.00 0.00 O ATOM 211 OE2 GLU A 15 -11.181 12.920 -4.356 1.00 0.00 O ATOM 0 H GLU A 15 -6.670 16.040 -3.991 1.00 0.00 H new ATOM 0 HA GLU A 15 -8.225 13.569 -3.647 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -8.612 15.764 -5.269 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -7.653 14.757 -6.336 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -9.976 14.222 -6.742 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -9.262 12.852 -5.915 1.00 0.00 H new ATOM 218 N GLU A 16 -5.334 13.816 -5.279 1.00 0.00 N ATOM 219 CA GLU A 16 -4.176 13.061 -5.772 1.00 0.00 C ATOM 220 C GLU A 16 -3.581 12.172 -4.671 1.00 0.00 C ATOM 221 O GLU A 16 -3.408 10.967 -4.872 1.00 0.00 O ATOM 222 CB GLU A 16 -3.110 14.007 -6.355 1.00 0.00 C ATOM 223 CG GLU A 16 -2.266 13.299 -7.428 1.00 0.00 C ATOM 224 CD GLU A 16 -0.856 13.891 -7.536 1.00 0.00 C ATOM 225 OE1 GLU A 16 -0.710 14.926 -8.224 1.00 0.00 O ATOM 226 OE2 GLU A 16 0.065 13.290 -6.940 1.00 0.00 O ATOM 0 H GLU A 16 -5.245 14.823 -5.414 1.00 0.00 H new ATOM 0 HA GLU A 16 -4.522 12.408 -6.573 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -3.594 14.882 -6.788 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -2.461 14.365 -5.556 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -2.196 12.237 -7.191 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -2.767 13.378 -8.393 1.00 0.00 H new ATOM 233 N LEU A 17 -3.344 12.748 -3.480 1.00 0.00 N ATOM 234 CA LEU A 17 -2.865 11.991 -2.326 1.00 0.00 C ATOM 235 C LEU A 17 -3.881 10.925 -1.893 1.00 0.00 C ATOM 236 O LEU A 17 -3.482 9.835 -1.496 1.00 0.00 O ATOM 237 CB LEU A 17 -2.454 12.955 -1.188 1.00 0.00 C ATOM 238 CG LEU A 17 -3.460 13.155 -0.027 1.00 0.00 C ATOM 239 CD1 LEU A 17 -3.445 11.979 0.967 1.00 0.00 C ATOM 240 CD2 LEU A 17 -3.119 14.427 0.751 1.00 0.00 C ATOM 0 H LEU A 17 -3.480 13.742 -3.298 1.00 0.00 H new ATOM 0 HA LEU A 17 -1.969 11.438 -2.608 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -1.517 12.595 -0.764 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -2.250 13.931 -1.630 1.00 0.00 H new ATOM 0 HG LEU A 17 -4.449 13.224 -0.481 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -4.166 12.166 1.762 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -3.709 11.059 0.446 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -2.449 11.879 1.397 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -3.832 14.558 1.565 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -2.112 14.344 1.161 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -3.169 15.287 0.083 1.00 0.00 H new ATOM 252 N SER A 18 -5.186 11.232 -1.969 1.00 0.00 N ATOM 253 CA SER A 18 -6.287 10.352 -1.560 1.00 0.00 C ATOM 254 C SER A 18 -6.209 9.013 -2.300 1.00 0.00 C ATOM 255 O SER A 18 -6.260 7.950 -1.676 1.00 0.00 O ATOM 256 CB SER A 18 -7.629 11.052 -1.819 1.00 0.00 C ATOM 257 OG SER A 18 -8.651 10.587 -0.966 1.00 0.00 O ATOM 0 H SER A 18 -5.512 12.129 -2.329 1.00 0.00 H new ATOM 0 HA SER A 18 -6.204 10.144 -0.493 1.00 0.00 H new ATOM 0 HB2 SER A 18 -7.507 12.127 -1.683 1.00 0.00 H new ATOM 0 HB3 SER A 18 -7.925 10.893 -2.856 1.00 0.00 H new ATOM 0 HG SER A 18 -9.485 11.061 -1.166 1.00 0.00 H new ATOM 263 N ARG A 19 -5.981 9.078 -3.623 1.00 0.00 N ATOM 264 CA ARG A 19 -5.732 7.917 -4.491 1.00 0.00 C ATOM 265 C ARG A 19 -4.517 7.110 -4.025 1.00 0.00 C ATOM 266 O ARG A 19 -4.631 5.906 -3.793 1.00 0.00 O ATOM 267 CB ARG A 19 -5.548 8.371 -5.948 1.00 0.00 C ATOM 268 CG ARG A 19 -6.840 8.934 -6.567 1.00 0.00 C ATOM 269 CD ARG A 19 -6.581 10.262 -7.286 1.00 0.00 C ATOM 270 NE ARG A 19 -7.840 10.890 -7.717 1.00 0.00 N ATOM 271 CZ ARG A 19 -7.995 11.844 -8.626 1.00 0.00 C ATOM 272 NH1 ARG A 19 -6.972 12.391 -9.243 1.00 0.00 N ATOM 273 NH2 ARG A 19 -9.201 12.262 -8.933 1.00 0.00 N ATOM 0 H ARG A 19 -5.965 9.963 -4.130 1.00 0.00 H new ATOM 0 HA ARG A 19 -6.603 7.264 -4.429 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -4.769 9.132 -5.991 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -5.202 7.527 -6.545 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -7.253 8.212 -7.271 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -7.586 9.081 -5.786 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -6.043 10.939 -6.622 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -5.942 10.091 -8.152 1.00 0.00 H new ATOM 0 HE ARG A 19 -8.691 10.554 -7.265 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -6.023 12.084 -9.028 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -7.127 13.122 -9.937 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -10.015 11.854 -8.473 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -9.324 12.995 -9.631 1.00 0.00 H new ATOM 287 N TYR A 20 -3.367 7.777 -3.855 1.00 0.00 N ATOM 288 CA TYR A 20 -2.131 7.180 -3.332 1.00 0.00 C ATOM 289 C TYR A 20 -2.376 6.418 -2.021 1.00 0.00 C ATOM 290 O TYR A 20 -2.103 5.219 -1.938 1.00 0.00 O ATOM 291 CB TYR A 20 -1.059 8.273 -3.160 1.00 0.00 C ATOM 292 CG TYR A 20 0.015 7.946 -2.136 1.00 0.00 C ATOM 293 CD1 TYR A 20 0.910 6.892 -2.385 1.00 0.00 C ATOM 294 CD2 TYR A 20 0.083 8.649 -0.913 1.00 0.00 C ATOM 295 CE1 TYR A 20 1.887 6.565 -1.432 1.00 0.00 C ATOM 296 CE2 TYR A 20 1.070 8.324 0.042 1.00 0.00 C ATOM 297 CZ TYR A 20 1.987 7.283 -0.228 1.00 0.00 C ATOM 298 OH TYR A 20 2.987 6.969 0.641 1.00 0.00 O ATOM 0 H TYR A 20 -3.268 8.767 -4.082 1.00 0.00 H new ATOM 0 HA TYR A 20 -1.770 6.446 -4.053 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -0.582 8.451 -4.124 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -1.549 9.202 -2.870 1.00 0.00 H new ATOM 0 HD1 TYR A 20 0.846 6.335 -3.308 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -0.624 9.439 -0.708 1.00 0.00 H new ATOM 0 HE1 TYR A 20 2.570 5.752 -1.626 1.00 0.00 H new ATOM 0 HE2 TYR A 20 1.124 8.868 0.974 1.00 0.00 H new ATOM 0 HH TYR A 20 2.930 7.550 1.428 1.00 0.00 H new ATOM 308 N TYR A 21 -2.921 7.111 -1.016 1.00 0.00 N ATOM 309 CA TYR A 21 -3.256 6.579 0.304 1.00 0.00 C ATOM 310 C TYR A 21 -4.110 5.313 0.206 1.00 0.00 C ATOM 311 O TYR A 21 -3.786 4.295 0.820 1.00 0.00 O ATOM 312 CB TYR A 21 -4.008 7.651 1.111 1.00 0.00 C ATOM 313 CG TYR A 21 -3.351 8.035 2.415 1.00 0.00 C ATOM 314 CD1 TYR A 21 -2.236 8.894 2.408 1.00 0.00 C ATOM 315 CD2 TYR A 21 -3.886 7.578 3.634 1.00 0.00 C ATOM 316 CE1 TYR A 21 -1.673 9.330 3.621 1.00 0.00 C ATOM 317 CE2 TYR A 21 -3.328 8.012 4.851 1.00 0.00 C ATOM 318 CZ TYR A 21 -2.228 8.898 4.847 1.00 0.00 C ATOM 319 OH TYR A 21 -1.715 9.345 6.026 1.00 0.00 O ATOM 0 H TYR A 21 -3.150 8.101 -1.107 1.00 0.00 H new ATOM 0 HA TYR A 21 -2.326 6.314 0.807 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -4.111 8.544 0.495 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -5.015 7.290 1.320 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -1.812 9.219 1.469 1.00 0.00 H new ATOM 0 HD2 TYR A 21 -4.723 6.896 3.635 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -0.820 9.992 3.616 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -3.741 7.668 5.788 1.00 0.00 H new ATOM 0 HH TYR A 21 -2.215 8.950 6.771 1.00 0.00 H new ATOM 329 N ALA A 22 -5.198 5.375 -0.573 1.00 0.00 N ATOM 330 CA ALA A 22 -6.095 4.248 -0.790 1.00 0.00 C ATOM 331 C ALA A 22 -5.352 3.055 -1.399 1.00 0.00 C ATOM 332 O ALA A 22 -5.454 1.947 -0.874 1.00 0.00 O ATOM 333 CB ALA A 22 -7.265 4.685 -1.678 1.00 0.00 C ATOM 0 H ALA A 22 -5.477 6.220 -1.072 1.00 0.00 H new ATOM 0 HA ALA A 22 -6.487 3.922 0.173 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -7.935 3.840 -1.839 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -7.810 5.493 -1.190 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -6.883 5.033 -2.638 1.00 0.00 H new ATOM 339 N SER A 23 -4.568 3.287 -2.462 1.00 0.00 N ATOM 340 CA SER A 23 -3.734 2.260 -3.091 1.00 0.00 C ATOM 341 C SER A 23 -2.760 1.625 -2.087 1.00 0.00 C ATOM 342 O SER A 23 -2.533 0.416 -2.144 1.00 0.00 O ATOM 343 CB SER A 23 -2.970 2.860 -4.280 1.00 0.00 C ATOM 344 OG SER A 23 -2.688 1.868 -5.250 1.00 0.00 O ATOM 0 H SER A 23 -4.496 4.200 -2.910 1.00 0.00 H new ATOM 0 HA SER A 23 -4.390 1.468 -3.451 1.00 0.00 H new ATOM 0 HB2 SER A 23 -3.559 3.658 -4.731 1.00 0.00 H new ATOM 0 HB3 SER A 23 -2.040 3.308 -3.931 1.00 0.00 H new ATOM 0 HG SER A 23 -2.203 2.272 -5.999 1.00 0.00 H new ATOM 350 N LEU A 24 -2.218 2.424 -1.152 1.00 0.00 N ATOM 351 CA LEU A 24 -1.394 1.949 -0.039 1.00 0.00 C ATOM 352 C LEU A 24 -2.220 1.032 0.866 1.00 0.00 C ATOM 353 O LEU A 24 -1.881 -0.135 1.045 1.00 0.00 O ATOM 354 CB LEU A 24 -0.818 3.138 0.768 1.00 0.00 C ATOM 355 CG LEU A 24 0.685 2.985 1.106 1.00 0.00 C ATOM 356 CD1 LEU A 24 1.567 3.756 0.119 1.00 0.00 C ATOM 357 CD2 LEU A 24 0.971 3.455 2.537 1.00 0.00 C ATOM 0 H LEU A 24 -2.346 3.436 -1.153 1.00 0.00 H new ATOM 0 HA LEU A 24 -0.555 1.383 -0.444 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -0.963 4.057 0.199 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -1.382 3.245 1.695 1.00 0.00 H new ATOM 0 HG LEU A 24 0.928 1.926 1.024 1.00 0.00 H new ATOM 0 HD11 LEU A 24 2.615 3.625 0.388 1.00 0.00 H new ATOM 0 HD12 LEU A 24 1.401 3.377 -0.890 1.00 0.00 H new ATOM 0 HD13 LEU A 24 1.313 4.815 0.155 1.00 0.00 H new ATOM 0 HD21 LEU A 24 2.033 3.338 2.753 1.00 0.00 H new ATOM 0 HD22 LEU A 24 0.693 4.504 2.638 1.00 0.00 H new ATOM 0 HD23 LEU A 24 0.390 2.857 3.239 1.00 0.00 H new ATOM 369 N ARG A 25 -3.321 1.544 1.430 1.00 0.00 N ATOM 370 CA ARG A 25 -4.170 0.805 2.367 1.00 0.00 C ATOM 371 C ARG A 25 -4.722 -0.482 1.753 1.00 0.00 C ATOM 372 O ARG A 25 -4.796 -1.496 2.442 1.00 0.00 O ATOM 373 CB ARG A 25 -5.311 1.706 2.856 1.00 0.00 C ATOM 374 CG ARG A 25 -5.621 1.430 4.334 1.00 0.00 C ATOM 375 CD ARG A 25 -6.813 2.265 4.824 1.00 0.00 C ATOM 376 NE ARG A 25 -8.052 1.960 4.082 1.00 0.00 N ATOM 377 CZ ARG A 25 -8.777 0.851 4.159 1.00 0.00 C ATOM 378 NH1 ARG A 25 -8.473 -0.113 5.003 1.00 0.00 N ATOM 379 NH2 ARG A 25 -9.812 0.692 3.366 1.00 0.00 N ATOM 0 H ARG A 25 -3.649 2.492 1.246 1.00 0.00 H new ATOM 0 HA ARG A 25 -3.553 0.511 3.216 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -5.037 2.753 2.726 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -6.202 1.533 2.253 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -5.837 0.370 4.470 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -4.743 1.656 4.939 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -6.973 2.078 5.886 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -6.580 3.324 4.718 1.00 0.00 H new ATOM 0 HE ARG A 25 -8.387 2.679 3.441 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -7.664 -0.017 5.617 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -9.046 -0.956 5.043 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -10.056 1.419 2.694 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -10.372 -0.159 3.422 1.00 0.00 H new ATOM 393 N HIS A 26 -5.075 -0.454 0.465 1.00 0.00 N ATOM 394 CA HIS A 26 -5.516 -1.614 -0.303 1.00 0.00 C ATOM 395 C HIS A 26 -4.495 -2.757 -0.253 1.00 0.00 C ATOM 396 O HIS A 26 -4.892 -3.896 -0.004 1.00 0.00 O ATOM 397 CB HIS A 26 -5.819 -1.215 -1.754 1.00 0.00 C ATOM 398 CG HIS A 26 -6.303 -2.371 -2.600 1.00 0.00 C ATOM 399 ND1 HIS A 26 -6.806 -3.570 -2.138 1.00 0.00 N ATOM 400 CD2 HIS A 26 -6.274 -2.439 -3.967 1.00 0.00 C ATOM 401 CE1 HIS A 26 -7.090 -4.335 -3.203 1.00 0.00 C ATOM 402 NE2 HIS A 26 -6.774 -3.691 -4.336 1.00 0.00 N ATOM 0 H HIS A 26 -5.060 0.404 -0.086 1.00 0.00 H new ATOM 0 HA HIS A 26 -6.433 -1.982 0.157 1.00 0.00 H new ATOM 0 HB2 HIS A 26 -6.574 -0.429 -1.758 1.00 0.00 H new ATOM 0 HB3 HIS A 26 -4.919 -0.795 -2.204 1.00 0.00 H new ATOM 0 HD1 HIS A 26 -6.938 -3.829 -1.160 1.00 0.00 H new ATOM 0 HD2 HIS A 26 -5.928 -1.666 -4.638 1.00 0.00 H new ATOM 0 HE1 HIS A 26 -7.513 -5.328 -3.155 1.00 0.00 H new ATOM 410 N TYR A 27 -3.202 -2.457 -0.433 1.00 0.00 N ATOM 411 CA TYR A 27 -2.117 -3.424 -0.252 1.00 0.00 C ATOM 412 C TYR A 27 -2.208 -4.119 1.111 1.00 0.00 C ATOM 413 O TYR A 27 -2.206 -5.350 1.176 1.00 0.00 O ATOM 414 CB TYR A 27 -0.747 -2.754 -0.480 1.00 0.00 C ATOM 415 CG TYR A 27 0.312 -2.985 0.593 1.00 0.00 C ATOM 416 CD1 TYR A 27 0.762 -4.292 0.870 1.00 0.00 C ATOM 417 CD2 TYR A 27 0.784 -1.909 1.373 1.00 0.00 C ATOM 418 CE1 TYR A 27 1.625 -4.531 1.956 1.00 0.00 C ATOM 419 CE2 TYR A 27 1.654 -2.143 2.454 1.00 0.00 C ATOM 420 CZ TYR A 27 2.058 -3.459 2.760 1.00 0.00 C ATOM 421 OH TYR A 27 2.832 -3.697 3.853 1.00 0.00 O ATOM 0 H TYR A 27 -2.880 -1.530 -0.710 1.00 0.00 H new ATOM 0 HA TYR A 27 -2.225 -4.205 -1.005 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -0.350 -3.106 -1.432 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -0.905 -1.680 -0.578 1.00 0.00 H new ATOM 0 HD1 TYR A 27 0.443 -5.114 0.246 1.00 0.00 H new ATOM 0 HD2 TYR A 27 0.476 -0.900 1.140 1.00 0.00 H new ATOM 0 HE1 TYR A 27 1.955 -5.536 2.173 1.00 0.00 H new ATOM 0 HE2 TYR A 27 2.012 -1.316 3.049 1.00 0.00 H new ATOM 0 HH TYR A 27 3.043 -2.848 4.295 1.00 0.00 H new ATOM 431 N LEU A 28 -2.303 -3.345 2.200 1.00 0.00 N ATOM 432 CA LEU A 28 -2.454 -3.920 3.534 1.00 0.00 C ATOM 433 C LEU A 28 -3.738 -4.753 3.618 1.00 0.00 C ATOM 434 O LEU A 28 -3.684 -5.881 4.097 1.00 0.00 O ATOM 435 CB LEU A 28 -2.387 -2.835 4.622 1.00 0.00 C ATOM 436 CG LEU A 28 -0.959 -2.277 4.805 1.00 0.00 C ATOM 437 CD1 LEU A 28 -0.846 -0.842 4.289 1.00 0.00 C ATOM 438 CD2 LEU A 28 -0.529 -2.294 6.272 1.00 0.00 C ATOM 0 H LEU A 28 -2.278 -2.326 2.180 1.00 0.00 H new ATOM 0 HA LEU A 28 -1.617 -4.594 3.717 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -3.063 -2.020 4.362 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -2.737 -3.249 5.567 1.00 0.00 H new ATOM 0 HG LEU A 28 -0.304 -2.928 4.226 1.00 0.00 H new ATOM 0 HD11 LEU A 28 0.173 -0.482 4.434 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -1.092 -0.817 3.227 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -1.538 -0.203 4.837 1.00 0.00 H new ATOM 0 HD21 LEU A 28 0.481 -1.894 6.360 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -1.214 -1.682 6.859 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -0.547 -3.318 6.645 1.00 0.00 H new ATOM 450 N ASN A 29 -4.849 -4.253 3.060 1.00 0.00 N ATOM 451 CA ASN A 29 -6.121 -4.972 2.955 1.00 0.00 C ATOM 452 C ASN A 29 -5.997 -6.341 2.241 1.00 0.00 C ATOM 453 O ASN A 29 -6.735 -7.277 2.550 1.00 0.00 O ATOM 454 CB ASN A 29 -7.179 -4.074 2.284 1.00 0.00 C ATOM 455 CG ASN A 29 -8.412 -3.882 3.154 1.00 0.00 C ATOM 456 OD1 ASN A 29 -8.965 -4.803 3.729 1.00 0.00 O ATOM 457 ND2 ASN A 29 -8.919 -2.673 3.263 1.00 0.00 N ATOM 0 H ASN A 29 -4.887 -3.315 2.660 1.00 0.00 H new ATOM 0 HA ASN A 29 -6.443 -5.205 3.970 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -6.739 -3.102 2.063 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -7.474 -4.514 1.332 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -9.759 -2.521 3.821 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -8.472 -1.888 2.790 1.00 0.00 H new ATOM 464 N LEU A 30 -5.042 -6.478 1.310 1.00 0.00 N ATOM 465 CA LEU A 30 -4.716 -7.738 0.640 1.00 0.00 C ATOM 466 C LEU A 30 -3.835 -8.662 1.495 1.00 0.00 C ATOM 467 O LEU A 30 -4.006 -9.880 1.447 1.00 0.00 O ATOM 468 CB LEU A 30 -4.058 -7.434 -0.721 1.00 0.00 C ATOM 469 CG LEU A 30 -5.058 -7.032 -1.820 1.00 0.00 C ATOM 470 CD1 LEU A 30 -4.304 -6.593 -3.088 1.00 0.00 C ATOM 471 CD2 LEU A 30 -6.011 -8.191 -2.149 1.00 0.00 C ATOM 0 H LEU A 30 -4.464 -5.697 0.998 1.00 0.00 H new ATOM 0 HA LEU A 30 -5.646 -8.284 0.483 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -3.333 -6.631 -0.592 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -3.505 -8.313 -1.051 1.00 0.00 H new ATOM 0 HG LEU A 30 -5.652 -6.196 -1.449 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -5.021 -6.311 -3.859 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -3.667 -5.740 -2.855 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -3.689 -7.417 -3.449 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -6.707 -7.880 -2.928 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -5.435 -9.048 -2.498 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -6.569 -8.469 -1.255 1.00 0.00 H new ATOM 483 N VAL A 31 -2.929 -8.106 2.305 1.00 0.00 N ATOM 484 CA VAL A 31 -2.117 -8.862 3.275 1.00 0.00 C ATOM 485 C VAL A 31 -2.949 -9.338 4.477 1.00 0.00 C ATOM 486 O VAL A 31 -2.707 -10.434 4.988 1.00 0.00 O ATOM 487 CB VAL A 31 -0.876 -8.022 3.650 1.00 0.00 C ATOM 488 CG1 VAL A 31 -0.222 -8.389 4.989 1.00 0.00 C ATOM 489 CG2 VAL A 31 0.168 -8.149 2.522 1.00 0.00 C ATOM 0 H VAL A 31 -2.733 -7.105 2.309 1.00 0.00 H new ATOM 0 HA VAL A 31 -1.760 -9.787 2.822 1.00 0.00 H new ATOM 0 HB VAL A 31 -1.231 -6.998 3.770 1.00 0.00 H new ATOM 0 HG11 VAL A 31 0.639 -7.744 5.162 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -0.943 -8.255 5.795 1.00 0.00 H new ATOM 0 HG13 VAL A 31 0.103 -9.429 4.962 1.00 0.00 H new ATOM 0 HG21 VAL A 31 1.050 -7.560 2.774 1.00 0.00 H new ATOM 0 HG22 VAL A 31 0.451 -9.195 2.405 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -0.258 -7.782 1.589 1.00 0.00 H new