USER MOD reduce.3.24.130724 H: found=0, std=0, add=214, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 213 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 SER OG : rot -73:sc= 0.319 USER MOD Single : A 18 SER OG : rot 6:sc= 0.38 USER MOD Single : A 20 TYR OH : rot 180:sc= -0.0879 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 HD1:sc= -0.113 X(o=-0.11,f=-0.33) USER MOD Single : A 27 TYR OH : rot 40:sc= 0.0255 USER MOD Single : A 29 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 48 N LYS A 4 6.372 -5.249 9.040 1.00 0.00 N ATOM 49 CA LYS A 4 5.396 -4.152 9.055 1.00 0.00 C ATOM 50 C LYS A 4 5.266 -3.509 7.669 1.00 0.00 C ATOM 51 O LYS A 4 6.271 -3.422 6.957 1.00 0.00 O ATOM 52 CB LYS A 4 5.751 -3.119 10.150 1.00 0.00 C ATOM 53 CG LYS A 4 7.210 -2.622 10.181 1.00 0.00 C ATOM 54 CD LYS A 4 7.568 -1.540 9.145 1.00 0.00 C ATOM 55 CE LYS A 4 7.674 -0.154 9.783 1.00 0.00 C ATOM 56 NZ LYS A 4 8.533 0.743 8.976 1.00 0.00 N ATOM 0 HA LYS A 4 4.418 -4.563 9.304 1.00 0.00 H new ATOM 0 HB2 LYS A 4 5.099 -2.254 10.027 1.00 0.00 H new ATOM 0 HB3 LYS A 4 5.520 -3.558 11.121 1.00 0.00 H new ATOM 0 HG2 LYS A 4 7.420 -2.230 11.176 1.00 0.00 H new ATOM 0 HG3 LYS A 4 7.869 -3.477 10.029 1.00 0.00 H new ATOM 0 HD2 LYS A 4 8.514 -1.793 8.667 1.00 0.00 H new ATOM 0 HD3 LYS A 4 6.810 -1.522 8.362 1.00 0.00 H new ATOM 0 HE2 LYS A 4 6.679 0.281 9.880 1.00 0.00 H new ATOM 0 HE3 LYS A 4 8.082 -0.244 10.790 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 8.587 1.676 9.433 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 9.488 0.337 8.904 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 8.128 0.847 8.024 1.00 0.00 H new ATOM 70 N PRO A 5 4.074 -3.007 7.300 1.00 0.00 N ATOM 71 CA PRO A 5 3.854 -2.325 6.031 1.00 0.00 C ATOM 72 C PRO A 5 4.589 -0.979 6.035 1.00 0.00 C ATOM 73 O PRO A 5 4.188 -0.046 6.731 1.00 0.00 O ATOM 74 CB PRO A 5 2.331 -2.219 5.879 1.00 0.00 C ATOM 75 CG PRO A 5 1.791 -2.280 7.308 1.00 0.00 C ATOM 76 CD PRO A 5 2.862 -3.010 8.112 1.00 0.00 C ATOM 0 HA PRO A 5 4.257 -2.858 5.170 1.00 0.00 H new ATOM 0 HB2 PRO A 5 2.046 -1.289 5.388 1.00 0.00 H new ATOM 0 HB3 PRO A 5 1.936 -3.034 5.272 1.00 0.00 H new ATOM 0 HG2 PRO A 5 1.614 -1.280 7.705 1.00 0.00 H new ATOM 0 HG3 PRO A 5 0.840 -2.811 7.347 1.00 0.00 H new ATOM 0 HD2 PRO A 5 3.035 -2.513 9.066 1.00 0.00 H new ATOM 0 HD3 PRO A 5 2.549 -4.030 8.336 1.00 0.00 H new ATOM 84 N GLU A 6 5.715 -0.896 5.312 1.00 0.00 N ATOM 85 CA GLU A 6 6.483 0.338 5.180 1.00 0.00 C ATOM 86 C GLU A 6 5.628 1.440 4.529 1.00 0.00 C ATOM 87 O GLU A 6 4.756 1.171 3.702 1.00 0.00 O ATOM 88 CB GLU A 6 7.812 0.109 4.408 1.00 0.00 C ATOM 89 CG GLU A 6 8.899 1.139 4.808 1.00 0.00 C ATOM 90 CD GLU A 6 10.308 0.946 4.190 1.00 0.00 C ATOM 91 OE1 GLU A 6 10.444 0.214 3.185 1.00 0.00 O ATOM 92 OE2 GLU A 6 11.259 1.572 4.732 1.00 0.00 O ATOM 0 H GLU A 6 6.114 -1.686 4.805 1.00 0.00 H new ATOM 0 HA GLU A 6 6.756 0.672 6.181 1.00 0.00 H new ATOM 0 HB2 GLU A 6 8.177 -0.899 4.605 1.00 0.00 H new ATOM 0 HB3 GLU A 6 7.625 0.176 3.336 1.00 0.00 H new ATOM 0 HG2 GLU A 6 8.542 2.132 4.536 1.00 0.00 H new ATOM 0 HG3 GLU A 6 8.999 1.123 5.893 1.00 0.00 H new ATOM 99 N ALA A 7 5.884 2.693 4.901 1.00 0.00 N ATOM 100 CA ALA A 7 5.215 3.854 4.333 1.00 0.00 C ATOM 101 C ALA A 7 6.142 5.081 4.465 1.00 0.00 C ATOM 102 O ALA A 7 6.852 5.192 5.473 1.00 0.00 O ATOM 103 CB ALA A 7 3.879 4.084 5.056 1.00 0.00 C ATOM 0 H ALA A 7 6.572 2.930 5.616 1.00 0.00 H new ATOM 0 HA ALA A 7 5.002 3.690 3.277 1.00 0.00 H new ATOM 0 HB1 ALA A 7 3.379 4.954 4.629 1.00 0.00 H new ATOM 0 HB2 ALA A 7 3.244 3.206 4.936 1.00 0.00 H new ATOM 0 HB3 ALA A 7 4.064 4.256 6.116 1.00 0.00 H new ATOM 109 N PRO A 8 6.152 6.013 3.492 1.00 0.00 N ATOM 110 CA PRO A 8 6.905 7.255 3.589 1.00 0.00 C ATOM 111 C PRO A 8 6.182 8.235 4.524 1.00 0.00 C ATOM 112 O PRO A 8 5.573 9.194 4.069 1.00 0.00 O ATOM 113 CB PRO A 8 7.056 7.749 2.146 1.00 0.00 C ATOM 114 CG PRO A 8 5.847 7.159 1.412 1.00 0.00 C ATOM 115 CD PRO A 8 5.403 5.951 2.246 1.00 0.00 C ATOM 0 HA PRO A 8 7.894 7.136 4.033 1.00 0.00 H new ATOM 0 HB2 PRO A 8 7.058 8.838 2.097 1.00 0.00 H new ATOM 0 HB3 PRO A 8 7.993 7.409 1.706 1.00 0.00 H new ATOM 0 HG2 PRO A 8 5.045 7.892 1.327 1.00 0.00 H new ATOM 0 HG3 PRO A 8 6.113 6.858 0.399 1.00 0.00 H new ATOM 0 HD2 PRO A 8 4.330 5.984 2.436 1.00 0.00 H new ATOM 0 HD3 PRO A 8 5.605 5.019 1.718 1.00 0.00 H new ATOM 123 N GLY A 9 6.258 7.958 5.837 1.00 0.00 N ATOM 124 CA GLY A 9 5.732 8.816 6.902 1.00 0.00 C ATOM 125 C GLY A 9 6.171 10.275 6.745 1.00 0.00 C ATOM 126 O GLY A 9 7.223 10.523 6.153 1.00 0.00 O ATOM 0 H GLY A 9 6.699 7.109 6.191 1.00 0.00 H new ATOM 0 HA2 GLY A 9 4.643 8.765 6.902 1.00 0.00 H new ATOM 0 HA3 GLY A 9 6.069 8.440 7.868 1.00 0.00 H new ATOM 130 N GLU A 10 5.382 11.200 7.320 1.00 0.00 N ATOM 131 CA GLU A 10 5.398 12.685 7.151 1.00 0.00 C ATOM 132 C GLU A 10 4.285 13.136 6.165 1.00 0.00 C ATOM 133 O GLU A 10 4.203 14.328 5.866 1.00 0.00 O ATOM 134 CB GLU A 10 6.806 13.228 6.778 1.00 0.00 C ATOM 135 CG GLU A 10 7.181 14.670 7.168 1.00 0.00 C ATOM 136 CD GLU A 10 8.596 15.034 6.628 1.00 0.00 C ATOM 137 OE1 GLU A 10 8.771 15.049 5.388 1.00 0.00 O ATOM 138 OE2 GLU A 10 9.547 15.295 7.416 1.00 0.00 O ATOM 0 H GLU A 10 4.651 10.916 7.972 1.00 0.00 H new ATOM 0 HA GLU A 10 5.171 13.134 8.118 1.00 0.00 H new ATOM 0 HB2 GLU A 10 7.544 12.564 7.228 1.00 0.00 H new ATOM 0 HB3 GLU A 10 6.916 13.141 5.697 1.00 0.00 H new ATOM 0 HG2 GLU A 10 6.443 15.365 6.767 1.00 0.00 H new ATOM 0 HG3 GLU A 10 7.162 14.776 8.253 1.00 0.00 H new ATOM 145 N ASP A 11 3.414 12.220 5.703 1.00 0.00 N ATOM 146 CA ASP A 11 2.343 12.429 4.718 1.00 0.00 C ATOM 147 C ASP A 11 2.915 12.879 3.359 1.00 0.00 C ATOM 148 O ASP A 11 2.849 14.047 2.988 1.00 0.00 O ATOM 149 CB ASP A 11 1.187 13.287 5.279 1.00 0.00 C ATOM 150 CG ASP A 11 0.252 12.501 6.226 1.00 0.00 C ATOM 151 OD1 ASP A 11 0.685 12.038 7.311 1.00 0.00 O ATOM 152 OD2 ASP A 11 -0.936 12.321 5.862 1.00 0.00 O ATOM 0 H ASP A 11 3.443 11.254 6.030 1.00 0.00 H new ATOM 0 HA ASP A 11 1.866 11.471 4.512 1.00 0.00 H new ATOM 0 HB2 ASP A 11 1.603 14.140 5.815 1.00 0.00 H new ATOM 0 HB3 ASP A 11 0.603 13.685 4.450 1.00 0.00 H new ATOM 157 N ALA A 12 3.471 11.923 2.589 1.00 0.00 N ATOM 158 CA ALA A 12 4.138 12.163 1.295 1.00 0.00 C ATOM 159 C ALA A 12 3.172 12.512 0.133 1.00 0.00 C ATOM 160 O ALA A 12 3.262 11.931 -0.952 1.00 0.00 O ATOM 161 CB ALA A 12 5.062 10.984 0.942 1.00 0.00 C ATOM 0 H ALA A 12 3.468 10.939 2.857 1.00 0.00 H new ATOM 0 HA ALA A 12 4.743 13.060 1.425 1.00 0.00 H new ATOM 0 HB1 ALA A 12 5.547 11.176 -0.015 1.00 0.00 H new ATOM 0 HB2 ALA A 12 5.820 10.871 1.717 1.00 0.00 H new ATOM 0 HB3 ALA A 12 4.474 10.069 0.874 1.00 0.00 H new ATOM 167 N SER A 13 2.268 13.474 0.373 1.00 0.00 N ATOM 168 CA SER A 13 1.174 13.991 -0.470 1.00 0.00 C ATOM 169 C SER A 13 -0.155 13.247 -0.219 1.00 0.00 C ATOM 170 O SER A 13 -0.168 12.235 0.492 1.00 0.00 O ATOM 171 CB SER A 13 1.576 14.027 -1.960 1.00 0.00 C ATOM 172 OG SER A 13 1.024 12.953 -2.694 1.00 0.00 O ATOM 0 H SER A 13 2.287 13.967 1.266 1.00 0.00 H new ATOM 0 HA SER A 13 0.994 15.025 -0.175 1.00 0.00 H new ATOM 0 HB2 SER A 13 1.249 14.969 -2.399 1.00 0.00 H new ATOM 0 HB3 SER A 13 2.663 13.998 -2.041 1.00 0.00 H new ATOM 0 HG SER A 13 1.487 12.122 -2.456 1.00 0.00 H new ATOM 178 N PRO A 14 -1.297 13.679 -0.806 1.00 0.00 N ATOM 179 CA PRO A 14 -2.549 12.934 -0.697 1.00 0.00 C ATOM 180 C PRO A 14 -2.499 11.580 -1.432 1.00 0.00 C ATOM 181 O PRO A 14 -3.330 10.706 -1.158 1.00 0.00 O ATOM 182 CB PRO A 14 -3.637 13.853 -1.258 1.00 0.00 C ATOM 183 CG PRO A 14 -2.902 14.814 -2.189 1.00 0.00 C ATOM 184 CD PRO A 14 -1.451 14.805 -1.717 1.00 0.00 C ATOM 0 HA PRO A 14 -2.751 12.672 0.341 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -4.395 13.284 -1.797 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -4.149 14.391 -0.460 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -2.979 14.491 -3.227 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -3.327 15.816 -2.134 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -0.772 14.709 -2.564 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -1.204 15.741 -1.216 1.00 0.00 H new ATOM 192 N GLU A 15 -1.515 11.377 -2.320 1.00 0.00 N ATOM 193 CA GLU A 15 -1.245 10.078 -2.943 1.00 0.00 C ATOM 194 C GLU A 15 -0.519 9.122 -1.981 1.00 0.00 C ATOM 195 O GLU A 15 -0.484 7.923 -2.234 1.00 0.00 O ATOM 196 CB GLU A 15 -0.470 10.264 -4.272 1.00 0.00 C ATOM 197 CG GLU A 15 -1.088 9.518 -5.488 1.00 0.00 C ATOM 198 CD GLU A 15 -0.394 8.212 -5.942 1.00 0.00 C ATOM 199 OE1 GLU A 15 0.579 7.765 -5.292 1.00 0.00 O ATOM 200 OE2 GLU A 15 -0.831 7.655 -6.980 1.00 0.00 O ATOM 0 H GLU A 15 -0.882 12.116 -2.626 1.00 0.00 H new ATOM 0 HA GLU A 15 -2.202 9.611 -3.177 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -0.419 11.328 -4.502 1.00 0.00 H new ATOM 0 HB3 GLU A 15 0.554 9.919 -4.132 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -2.126 9.284 -5.249 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -1.103 10.205 -6.334 1.00 0.00 H new ATOM 207 N GLU A 16 0.017 9.592 -0.842 1.00 0.00 N ATOM 208 CA GLU A 16 0.668 8.695 0.119 1.00 0.00 C ATOM 209 C GLU A 16 -0.311 7.665 0.686 1.00 0.00 C ATOM 210 O GLU A 16 -0.029 6.473 0.707 1.00 0.00 O ATOM 211 CB GLU A 16 1.314 9.491 1.261 1.00 0.00 C ATOM 212 CG GLU A 16 2.360 8.635 1.994 1.00 0.00 C ATOM 213 CD GLU A 16 2.095 8.522 3.492 1.00 0.00 C ATOM 214 OE1 GLU A 16 1.355 7.589 3.881 1.00 0.00 O ATOM 215 OE2 GLU A 16 2.646 9.374 4.225 1.00 0.00 O ATOM 0 H GLU A 16 0.012 10.575 -0.569 1.00 0.00 H new ATOM 0 HA GLU A 16 1.447 8.158 -0.421 1.00 0.00 H new ATOM 0 HB2 GLU A 16 1.786 10.390 0.864 1.00 0.00 H new ATOM 0 HB3 GLU A 16 0.547 9.818 1.963 1.00 0.00 H new ATOM 0 HG2 GLU A 16 2.375 7.637 1.557 1.00 0.00 H new ATOM 0 HG3 GLU A 16 3.349 9.066 1.837 1.00 0.00 H new ATOM 222 N LEU A 17 -1.501 8.098 1.102 1.00 0.00 N ATOM 223 CA LEU A 17 -2.474 7.188 1.694 1.00 0.00 C ATOM 224 C LEU A 17 -2.944 6.147 0.663 1.00 0.00 C ATOM 225 O LEU A 17 -3.044 4.956 0.980 1.00 0.00 O ATOM 226 CB LEU A 17 -3.643 7.977 2.310 1.00 0.00 C ATOM 227 CG LEU A 17 -3.292 9.159 3.252 1.00 0.00 C ATOM 228 CD1 LEU A 17 -2.117 8.876 4.196 1.00 0.00 C ATOM 229 CD2 LEU A 17 -3.044 10.478 2.499 1.00 0.00 C ATOM 0 H LEU A 17 -1.811 9.068 1.039 1.00 0.00 H new ATOM 0 HA LEU A 17 -1.997 6.636 2.504 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -4.253 8.366 1.495 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -4.265 7.276 2.867 1.00 0.00 H new ATOM 0 HG LEU A 17 -4.186 9.273 3.865 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -1.934 9.750 4.821 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -2.356 8.021 4.828 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -1.225 8.656 3.610 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -2.803 11.265 3.214 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -2.213 10.350 1.806 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -3.940 10.754 1.944 1.00 0.00 H new ATOM 241 N SER A 18 -3.156 6.559 -0.596 1.00 0.00 N ATOM 242 CA SER A 18 -3.435 5.633 -1.694 1.00 0.00 C ATOM 243 C SER A 18 -2.239 4.724 -2.026 1.00 0.00 C ATOM 244 O SER A 18 -2.459 3.566 -2.386 1.00 0.00 O ATOM 245 CB SER A 18 -3.968 6.369 -2.929 1.00 0.00 C ATOM 246 OG SER A 18 -3.088 7.389 -3.340 1.00 0.00 O ATOM 0 H SER A 18 -3.138 7.539 -0.877 1.00 0.00 H new ATOM 0 HA SER A 18 -4.226 4.967 -1.349 1.00 0.00 H new ATOM 0 HB2 SER A 18 -4.110 5.659 -3.744 1.00 0.00 H new ATOM 0 HB3 SER A 18 -4.945 6.798 -2.705 1.00 0.00 H new ATOM 0 HG SER A 18 -2.271 7.353 -2.800 1.00 0.00 H new ATOM 252 N ARG A 19 -0.988 5.176 -1.806 1.00 0.00 N ATOM 253 CA ARG A 19 0.222 4.332 -1.855 1.00 0.00 C ATOM 254 C ARG A 19 0.144 3.202 -0.830 1.00 0.00 C ATOM 255 O ARG A 19 0.515 2.071 -1.138 1.00 0.00 O ATOM 256 CB ARG A 19 1.515 5.193 -1.726 1.00 0.00 C ATOM 257 CG ARG A 19 2.341 5.131 -0.415 1.00 0.00 C ATOM 258 CD ARG A 19 3.454 4.081 -0.407 1.00 0.00 C ATOM 259 NE ARG A 19 4.704 4.648 -0.940 1.00 0.00 N ATOM 260 CZ ARG A 19 5.205 4.550 -2.166 1.00 0.00 C ATOM 261 NH1 ARG A 19 4.603 3.845 -3.097 1.00 0.00 N ATOM 262 NH2 ARG A 19 6.323 5.171 -2.471 1.00 0.00 N ATOM 0 H ARG A 19 -0.787 6.152 -1.586 1.00 0.00 H new ATOM 0 HA ARG A 19 0.273 3.854 -2.833 1.00 0.00 H new ATOM 0 HB2 ARG A 19 2.178 4.913 -2.544 1.00 0.00 H new ATOM 0 HB3 ARG A 19 1.233 6.234 -1.886 1.00 0.00 H new ATOM 0 HG2 ARG A 19 2.784 6.111 -0.234 1.00 0.00 H new ATOM 0 HG3 ARG A 19 1.664 4.929 0.415 1.00 0.00 H new ATOM 0 HD2 ARG A 19 3.615 3.722 0.609 1.00 0.00 H new ATOM 0 HD3 ARG A 19 3.154 3.221 -1.005 1.00 0.00 H new ATOM 0 HE ARG A 19 5.260 5.189 -0.278 1.00 0.00 H new ATOM 0 HH11 ARG A 19 3.732 3.358 -2.885 1.00 0.00 H new ATOM 0 HH12 ARG A 19 5.007 3.784 -4.032 1.00 0.00 H new ATOM 0 HH21 ARG A 19 6.806 5.728 -1.766 1.00 0.00 H new ATOM 0 HH22 ARG A 19 6.708 5.096 -3.413 1.00 0.00 H new ATOM 276 N TYR A 20 -0.339 3.513 0.378 1.00 0.00 N ATOM 277 CA TYR A 20 -0.385 2.596 1.510 1.00 0.00 C ATOM 278 C TYR A 20 -1.463 1.549 1.297 1.00 0.00 C ATOM 279 O TYR A 20 -1.152 0.363 1.292 1.00 0.00 O ATOM 280 CB TYR A 20 -0.594 3.391 2.807 1.00 0.00 C ATOM 281 CG TYR A 20 -0.464 2.563 4.075 1.00 0.00 C ATOM 282 CD1 TYR A 20 0.789 2.031 4.442 1.00 0.00 C ATOM 283 CD2 TYR A 20 -1.575 2.390 4.912 1.00 0.00 C ATOM 284 CE1 TYR A 20 0.935 1.348 5.658 1.00 0.00 C ATOM 285 CE2 TYR A 20 -1.437 1.699 6.129 1.00 0.00 C ATOM 286 CZ TYR A 20 -0.182 1.179 6.507 1.00 0.00 C ATOM 287 OH TYR A 20 -0.042 0.553 7.702 1.00 0.00 O ATOM 0 H TYR A 20 -0.717 4.435 0.596 1.00 0.00 H new ATOM 0 HA TYR A 20 0.563 2.064 1.594 1.00 0.00 H new ATOM 0 HB2 TYR A 20 0.131 4.204 2.842 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -1.584 3.847 2.785 1.00 0.00 H new ATOM 0 HD1 TYR A 20 1.638 2.150 3.785 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -2.537 2.787 4.622 1.00 0.00 H new ATOM 0 HE1 TYR A 20 1.898 0.952 5.945 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -2.293 1.567 6.774 1.00 0.00 H new ATOM 0 HH TYR A 20 -0.908 0.523 8.159 1.00 0.00 H new ATOM 297 N TYR A 21 -2.710 1.961 1.044 1.00 0.00 N ATOM 298 CA TYR A 21 -3.825 1.040 0.771 1.00 0.00 C ATOM 299 C TYR A 21 -3.553 0.056 -0.370 1.00 0.00 C ATOM 300 O TYR A 21 -3.963 -1.108 -0.271 1.00 0.00 O ATOM 301 CB TYR A 21 -5.090 1.847 0.474 1.00 0.00 C ATOM 302 CG TYR A 21 -5.636 2.621 1.662 1.00 0.00 C ATOM 303 CD1 TYR A 21 -5.894 1.945 2.877 1.00 0.00 C ATOM 304 CD2 TYR A 21 -5.915 3.996 1.549 1.00 0.00 C ATOM 305 CE1 TYR A 21 -6.414 2.657 3.975 1.00 0.00 C ATOM 306 CE2 TYR A 21 -6.460 4.698 2.641 1.00 0.00 C ATOM 307 CZ TYR A 21 -6.718 4.021 3.856 1.00 0.00 C ATOM 308 OH TYR A 21 -7.299 4.660 4.907 1.00 0.00 O ATOM 0 H TYR A 21 -2.978 2.945 1.022 1.00 0.00 H new ATOM 0 HA TYR A 21 -3.954 0.433 1.667 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -4.878 2.548 -0.334 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -5.862 1.168 0.112 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -5.693 0.887 2.962 1.00 0.00 H new ATOM 0 HD2 TYR A 21 -5.711 4.513 0.623 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -6.580 2.150 4.914 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -6.681 5.751 2.551 1.00 0.00 H new ATOM 0 HH TYR A 21 -7.448 5.601 4.676 1.00 0.00 H new ATOM 318 N ALA A 22 -2.852 0.505 -1.420 1.00 0.00 N ATOM 319 CA ALA A 22 -2.391 -0.356 -2.501 1.00 0.00 C ATOM 320 C ALA A 22 -1.306 -1.333 -2.015 1.00 0.00 C ATOM 321 O ALA A 22 -1.425 -2.545 -2.239 1.00 0.00 O ATOM 322 CB ALA A 22 -1.901 0.523 -3.656 1.00 0.00 C ATOM 0 H ALA A 22 -2.591 1.484 -1.538 1.00 0.00 H new ATOM 0 HA ALA A 22 -3.217 -0.973 -2.855 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -1.553 -0.110 -4.472 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -2.719 1.151 -4.008 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -1.082 1.154 -3.311 1.00 0.00 H new ATOM 328 N SER A 23 -0.285 -0.821 -1.304 1.00 0.00 N ATOM 329 CA SER A 23 0.782 -1.640 -0.723 1.00 0.00 C ATOM 330 C SER A 23 0.232 -2.689 0.241 1.00 0.00 C ATOM 331 O SER A 23 0.654 -3.832 0.159 1.00 0.00 O ATOM 332 CB SER A 23 1.844 -0.791 -0.011 1.00 0.00 C ATOM 333 OG SER A 23 3.129 -1.296 -0.310 1.00 0.00 O ATOM 0 H SER A 23 -0.181 0.177 -1.118 1.00 0.00 H new ATOM 0 HA SER A 23 1.257 -2.150 -1.561 1.00 0.00 H new ATOM 0 HB2 SER A 23 1.767 0.249 -0.329 1.00 0.00 H new ATOM 0 HB3 SER A 23 1.676 -0.808 1.066 1.00 0.00 H new ATOM 0 HG SER A 23 3.807 -0.753 0.143 1.00 0.00 H new ATOM 339 N LEU A 24 -0.749 -2.346 1.089 1.00 0.00 N ATOM 340 CA LEU A 24 -1.436 -3.253 2.024 1.00 0.00 C ATOM 341 C LEU A 24 -2.099 -4.439 1.311 1.00 0.00 C ATOM 342 O LEU A 24 -1.939 -5.572 1.743 1.00 0.00 O ATOM 343 CB LEU A 24 -2.513 -2.488 2.809 1.00 0.00 C ATOM 344 CG LEU A 24 -1.980 -1.466 3.839 1.00 0.00 C ATOM 345 CD1 LEU A 24 -3.105 -0.471 4.154 1.00 0.00 C ATOM 346 CD2 LEU A 24 -1.509 -2.146 5.130 1.00 0.00 C ATOM 0 H LEU A 24 -1.101 -1.390 1.145 1.00 0.00 H new ATOM 0 HA LEU A 24 -0.673 -3.643 2.698 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -3.153 -1.963 2.099 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -3.141 -3.210 3.330 1.00 0.00 H new ATOM 0 HG LEU A 24 -1.117 -0.955 3.412 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -2.751 0.261 4.880 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -3.405 0.041 3.240 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -3.960 -1.007 4.567 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -1.142 -1.391 5.826 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -2.342 -2.683 5.583 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -0.707 -2.848 4.900 1.00 0.00 H new ATOM 358 N ARG A 25 -2.838 -4.185 0.217 1.00 0.00 N ATOM 359 CA ARG A 25 -3.407 -5.287 -0.572 1.00 0.00 C ATOM 360 C ARG A 25 -2.318 -6.149 -1.197 1.00 0.00 C ATOM 361 O ARG A 25 -2.416 -7.369 -1.189 1.00 0.00 O ATOM 362 CB ARG A 25 -4.360 -4.797 -1.675 1.00 0.00 C ATOM 363 CG ARG A 25 -5.575 -5.728 -1.793 1.00 0.00 C ATOM 364 CD ARG A 25 -6.570 -5.616 -0.620 1.00 0.00 C ATOM 365 NE ARG A 25 -7.425 -4.419 -0.735 1.00 0.00 N ATOM 366 CZ ARG A 25 -7.157 -3.191 -0.316 1.00 0.00 C ATOM 367 NH1 ARG A 25 -6.081 -2.917 0.391 1.00 0.00 N ATOM 368 NH2 ARG A 25 -7.965 -2.205 -0.625 1.00 0.00 N ATOM 0 H ARG A 25 -3.051 -3.251 -0.133 1.00 0.00 H new ATOM 0 HA ARG A 25 -3.983 -5.887 0.133 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -4.692 -3.783 -1.452 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -3.832 -4.757 -2.628 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -6.099 -5.507 -2.723 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -5.225 -6.758 -1.861 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -7.196 -6.508 -0.589 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -6.020 -5.580 0.320 1.00 0.00 H new ATOM 0 HE ARG A 25 -8.328 -4.553 -1.190 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -5.425 -3.661 0.631 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -5.903 -1.961 0.699 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -8.797 -2.385 -1.187 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -7.761 -1.259 -0.304 1.00 0.00 H new ATOM 382 N HIS A 26 -1.273 -5.505 -1.731 1.00 0.00 N ATOM 383 CA HIS A 26 -0.131 -6.221 -2.282 1.00 0.00 C ATOM 384 C HIS A 26 0.652 -6.987 -1.202 1.00 0.00 C ATOM 385 O HIS A 26 1.186 -8.051 -1.488 1.00 0.00 O ATOM 386 CB HIS A 26 0.743 -5.253 -3.086 1.00 0.00 C ATOM 387 CG HIS A 26 1.229 -5.838 -4.387 1.00 0.00 C ATOM 388 ND1 HIS A 26 0.463 -6.529 -5.306 1.00 0.00 N ATOM 389 CD2 HIS A 26 2.495 -5.733 -4.897 1.00 0.00 C ATOM 390 CE1 HIS A 26 1.260 -6.849 -6.339 1.00 0.00 C ATOM 391 NE2 HIS A 26 2.504 -6.372 -6.137 1.00 0.00 N ATOM 0 H HIS A 26 -1.201 -4.489 -1.790 1.00 0.00 H new ATOM 0 HA HIS A 26 -0.494 -6.989 -2.965 1.00 0.00 H new ATOM 0 HB2 HIS A 26 0.175 -4.346 -3.292 1.00 0.00 H new ATOM 0 HB3 HIS A 26 1.602 -4.961 -2.482 1.00 0.00 H new ATOM 0 HD2 HIS A 26 3.334 -5.244 -4.425 1.00 0.00 H new ATOM 0 HE1 HIS A 26 0.948 -7.409 -7.208 1.00 0.00 H new ATOM 0 HE2 HIS A 26 3.299 -6.461 -6.769 1.00 0.00 H new ATOM 398 N TYR A 27 0.639 -6.511 0.051 1.00 0.00 N ATOM 399 CA TYR A 27 1.252 -7.111 1.240 1.00 0.00 C ATOM 400 C TYR A 27 0.805 -8.552 1.444 1.00 0.00 C ATOM 401 O TYR A 27 1.647 -9.426 1.656 1.00 0.00 O ATOM 402 CB TYR A 27 0.956 -6.221 2.474 1.00 0.00 C ATOM 403 CG TYR A 27 2.094 -6.041 3.453 1.00 0.00 C ATOM 404 CD1 TYR A 27 3.339 -5.578 2.989 1.00 0.00 C ATOM 405 CD2 TYR A 27 1.912 -6.301 4.825 1.00 0.00 C ATOM 406 CE1 TYR A 27 4.444 -5.521 3.858 1.00 0.00 C ATOM 407 CE2 TYR A 27 3.005 -6.236 5.707 1.00 0.00 C ATOM 408 CZ TYR A 27 4.284 -5.893 5.208 1.00 0.00 C ATOM 409 OH TYR A 27 5.374 -6.010 6.004 1.00 0.00 O ATOM 0 H TYR A 27 0.166 -5.635 0.274 1.00 0.00 H new ATOM 0 HA TYR A 27 2.332 -7.155 1.097 1.00 0.00 H new ATOM 0 HB2 TYR A 27 0.648 -5.237 2.121 1.00 0.00 H new ATOM 0 HB3 TYR A 27 0.107 -6.648 3.009 1.00 0.00 H new ATOM 0 HD1 TYR A 27 3.447 -5.265 1.961 1.00 0.00 H new ATOM 0 HD2 TYR A 27 0.931 -6.551 5.201 1.00 0.00 H new ATOM 0 HE1 TYR A 27 5.407 -5.195 3.494 1.00 0.00 H new ATOM 0 HE2 TYR A 27 2.869 -6.446 6.758 1.00 0.00 H new ATOM 0 HH TYR A 27 6.004 -5.287 5.804 1.00 0.00 H new ATOM 419 N LEU A 28 -0.495 -8.834 1.246 1.00 0.00 N ATOM 420 CA LEU A 28 -1.101 -10.176 1.245 1.00 0.00 C ATOM 421 C LEU A 28 -0.477 -11.136 0.197 1.00 0.00 C ATOM 422 O LEU A 28 -0.632 -12.356 0.308 1.00 0.00 O ATOM 423 CB LEU A 28 -2.640 -9.993 1.130 1.00 0.00 C ATOM 424 CG LEU A 28 -3.469 -11.179 0.589 1.00 0.00 C ATOM 425 CD1 LEU A 28 -3.439 -12.411 1.506 1.00 0.00 C ATOM 426 CD2 LEU A 28 -4.924 -10.741 0.382 1.00 0.00 C ATOM 0 H LEU A 28 -1.182 -8.100 1.075 1.00 0.00 H new ATOM 0 HA LEU A 28 -0.880 -10.689 2.181 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -3.022 -9.741 2.119 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -2.828 -9.133 0.488 1.00 0.00 H new ATOM 0 HG LEU A 28 -3.012 -11.472 -0.356 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -4.041 -13.206 1.067 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -2.411 -12.755 1.620 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -3.844 -12.147 2.483 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -5.506 -11.580 0.000 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -5.343 -10.411 1.332 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.958 -9.920 -0.334 1.00 0.00 H new ATOM 438 N ASN A 29 0.290 -10.625 -0.769 1.00 0.00 N ATOM 439 CA ASN A 29 1.012 -11.376 -1.798 1.00 0.00 C ATOM 440 C ASN A 29 2.531 -11.068 -1.843 1.00 0.00 C ATOM 441 O ASN A 29 3.236 -11.644 -2.670 1.00 0.00 O ATOM 442 CB ASN A 29 0.313 -11.122 -3.148 1.00 0.00 C ATOM 443 CG ASN A 29 -0.896 -12.017 -3.370 1.00 0.00 C ATOM 444 OD1 ASN A 29 -2.024 -11.708 -3.012 1.00 0.00 O ATOM 445 ND2 ASN A 29 -0.702 -13.137 -4.030 1.00 0.00 N ATOM 0 H ASN A 29 0.432 -9.619 -0.859 1.00 0.00 H new ATOM 0 HA ASN A 29 0.972 -12.437 -1.553 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -0.000 -10.079 -3.198 1.00 0.00 H new ATOM 0 HB3 ASN A 29 1.028 -11.279 -3.956 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -1.491 -13.747 -4.243 1.00 0.00 H new ATOM 0 HD22 ASN A 29 0.238 -13.396 -4.329 1.00 0.00 H new ATOM 452 N LEU A 30 3.048 -10.213 -0.946 1.00 0.00 N ATOM 453 CA LEU A 30 4.436 -9.737 -0.904 1.00 0.00 C ATOM 454 C LEU A 30 5.142 -10.129 0.406 1.00 0.00 C ATOM 455 O LEU A 30 6.325 -10.470 0.384 1.00 0.00 O ATOM 456 CB LEU A 30 4.429 -8.214 -1.187 1.00 0.00 C ATOM 457 CG LEU A 30 5.699 -7.418 -0.814 1.00 0.00 C ATOM 458 CD1 LEU A 30 6.285 -6.666 -2.009 1.00 0.00 C ATOM 459 CD2 LEU A 30 5.364 -6.417 0.295 1.00 0.00 C ATOM 0 H LEU A 30 2.481 -9.817 -0.196 1.00 0.00 H new ATOM 0 HA LEU A 30 5.029 -10.225 -1.677 1.00 0.00 H new ATOM 0 HB2 LEU A 30 4.241 -8.070 -2.251 1.00 0.00 H new ATOM 0 HB3 LEU A 30 3.587 -7.775 -0.652 1.00 0.00 H new ATOM 0 HG LEU A 30 6.447 -8.135 -0.474 1.00 0.00 H new ATOM 0 HD11 LEU A 30 7.176 -6.122 -1.695 1.00 0.00 H new ATOM 0 HD12 LEU A 30 6.550 -7.377 -2.792 1.00 0.00 H new ATOM 0 HD13 LEU A 30 5.547 -5.962 -2.393 1.00 0.00 H new ATOM 0 HD21 LEU A 30 6.259 -5.854 0.560 1.00 0.00 H new ATOM 0 HD22 LEU A 30 4.594 -5.730 -0.055 1.00 0.00 H new ATOM 0 HD23 LEU A 30 5.000 -6.953 1.171 1.00 0.00 H new ATOM 471 N VAL A 31 4.414 -10.205 1.529 1.00 0.00 N ATOM 472 CA VAL A 31 4.916 -10.734 2.814 1.00 0.00 C ATOM 473 C VAL A 31 5.429 -12.179 2.708 1.00 0.00 C ATOM 474 O VAL A 31 6.248 -12.609 3.521 1.00 0.00 O ATOM 475 CB VAL A 31 3.810 -10.574 3.883 1.00 0.00 C ATOM 476 CG1 VAL A 31 3.902 -11.498 5.102 1.00 0.00 C ATOM 477 CG2 VAL A 31 3.784 -9.112 4.363 1.00 0.00 C ATOM 0 H VAL A 31 3.443 -9.896 1.575 1.00 0.00 H new ATOM 0 HA VAL A 31 5.789 -10.154 3.114 1.00 0.00 H new ATOM 0 HB VAL A 31 2.890 -10.869 3.378 1.00 0.00 H new ATOM 0 HG11 VAL A 31 3.073 -11.291 5.779 1.00 0.00 H new ATOM 0 HG12 VAL A 31 3.854 -12.537 4.776 1.00 0.00 H new ATOM 0 HG13 VAL A 31 4.845 -11.324 5.620 1.00 0.00 H new ATOM 0 HG21 VAL A 31 3.007 -8.990 5.117 1.00 0.00 H new ATOM 0 HG22 VAL A 31 4.751 -8.853 4.794 1.00 0.00 H new ATOM 0 HG23 VAL A 31 3.576 -8.455 3.518 1.00 0.00 H new