USER MOD reduce.3.24.130724 H: found=0, std=0, add=209, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 206 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 Set 1.1: A 12 CYS SG : rot 80:sc= 0.445 USER MOD Set 1.2: A 14 THR OG1 : rot 92:sc= 0.00501 USER MOD Set 1.3: A 17 CYS SG : rot -137:sc= 0.484 USER MOD Set 1.4: A 30 HIS : no HE2:sc= 0.463 K(o=2.1,f=-4.9) USER MOD Set 1.5: A 34 HIS : no HD1:sc= 0.711 K(o=2.1,f=-4.4!) USER MOD Set 2.1: A 24 LYS NZ :NH3+ 177:sc= 0 (180deg=-0.00787) USER MOD Set 2.2: A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 163:sc= 2.01 (180deg=1.58) USER MOD Single : A 19 TYR OH : rot 165:sc= 0 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 21 THR OG1 : rot 170:sc= 0.0329 USER MOD Single : A 26 LYS NZ :NH3+ 170:sc= 1.23 (180deg=1.12) USER MOD Single : A 28 GLN : amide:sc=-0.00872 X(o=-0.0087,f=-0.49) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 87 N LEU A 9 -4.293 -5.383 -7.209 1.00 0.00 N ATOM 88 CA LEU A 9 -3.628 -4.685 -6.106 1.00 0.00 C ATOM 89 C LEU A 9 -2.767 -3.496 -6.572 1.00 0.00 C ATOM 90 O LEU A 9 -2.110 -3.538 -7.615 1.00 0.00 O ATOM 91 CB LEU A 9 -2.772 -5.671 -5.281 1.00 0.00 C ATOM 92 CG LEU A 9 -3.543 -6.542 -4.271 1.00 0.00 C ATOM 93 CD1 LEU A 9 -4.501 -7.549 -4.910 1.00 0.00 C ATOM 94 CD2 LEU A 9 -2.559 -7.322 -3.401 1.00 0.00 C ATOM 0 HA LEU A 9 -4.420 -4.273 -5.480 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -2.243 -6.329 -5.970 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -2.016 -5.102 -4.740 1.00 0.00 H new ATOM 0 HG LEU A 9 -4.143 -5.843 -3.688 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -5.002 -8.120 -4.129 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -5.244 -7.018 -5.505 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -3.940 -8.228 -5.553 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -3.110 -7.936 -2.689 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -1.944 -7.963 -4.033 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -1.920 -6.624 -2.860 1.00 0.00 H new ATOM 106 N LEU A 10 -2.734 -2.456 -5.738 1.00 0.00 N ATOM 107 CA LEU A 10 -1.834 -1.305 -5.813 1.00 0.00 C ATOM 108 C LEU A 10 -0.520 -1.623 -5.084 1.00 0.00 C ATOM 109 O LEU A 10 -0.512 -2.430 -4.150 1.00 0.00 O ATOM 110 CB LEU A 10 -2.511 -0.074 -5.176 1.00 0.00 C ATOM 111 CG LEU A 10 -3.931 0.270 -5.667 1.00 0.00 C ATOM 112 CD1 LEU A 10 -4.487 1.433 -4.841 1.00 0.00 C ATOM 113 CD2 LEU A 10 -3.944 0.670 -7.142 1.00 0.00 C ATOM 0 H LEU A 10 -3.373 -2.391 -4.945 1.00 0.00 H new ATOM 0 HA LEU A 10 -1.613 -1.087 -6.858 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -2.553 -0.229 -4.098 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -1.873 0.792 -5.349 1.00 0.00 H new ATOM 0 HG LEU A 10 -4.545 -0.622 -5.547 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -5.491 1.678 -5.187 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -4.525 1.147 -3.790 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -3.841 2.303 -4.957 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -4.964 0.904 -7.447 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -3.312 1.546 -7.287 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -3.565 -0.155 -7.746 1.00 0.00 H new ATOM 125 N LYS A 11 0.580 -0.976 -5.483 1.00 0.00 N ATOM 126 CA LYS A 11 1.939 -1.205 -4.955 1.00 0.00 C ATOM 127 C LYS A 11 2.540 0.075 -4.366 1.00 0.00 C ATOM 128 O LYS A 11 2.380 1.158 -4.935 1.00 0.00 O ATOM 129 CB LYS A 11 2.819 -1.805 -6.077 1.00 0.00 C ATOM 130 CG LYS A 11 3.572 -3.077 -5.651 1.00 0.00 C ATOM 131 CD LYS A 11 4.837 -2.842 -4.805 1.00 0.00 C ATOM 132 CE LYS A 11 6.007 -2.332 -5.660 1.00 0.00 C ATOM 133 NZ LYS A 11 7.079 -1.719 -4.832 1.00 0.00 N ATOM 0 H LYS A 11 0.554 -0.255 -6.204 1.00 0.00 H new ATOM 0 HA LYS A 11 1.891 -1.917 -4.131 1.00 0.00 H new ATOM 0 HB2 LYS A 11 2.190 -2.035 -6.937 1.00 0.00 H new ATOM 0 HB3 LYS A 11 3.541 -1.056 -6.401 1.00 0.00 H new ATOM 0 HG2 LYS A 11 2.889 -3.711 -5.085 1.00 0.00 H new ATOM 0 HG3 LYS A 11 3.852 -3.631 -6.547 1.00 0.00 H new ATOM 0 HD2 LYS A 11 4.619 -2.120 -4.018 1.00 0.00 H new ATOM 0 HD3 LYS A 11 5.124 -3.772 -4.314 1.00 0.00 H new ATOM 0 HE2 LYS A 11 6.422 -3.159 -6.236 1.00 0.00 H new ATOM 0 HE3 LYS A 11 5.639 -1.598 -6.377 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 7.954 -1.652 -5.391 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 6.785 -0.767 -4.533 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 7.249 -2.308 -3.992 1.00 0.00 H new ATOM 147 N CYS A 12 3.267 -0.061 -3.256 1.00 0.00 N ATOM 148 CA CYS A 12 4.064 1.003 -2.653 1.00 0.00 C ATOM 149 C CYS A 12 5.136 1.536 -3.638 1.00 0.00 C ATOM 150 O CYS A 12 5.871 0.732 -4.224 1.00 0.00 O ATOM 151 CB CYS A 12 4.677 0.423 -1.377 1.00 0.00 C ATOM 152 SG CYS A 12 5.572 1.710 -0.454 1.00 0.00 S ATOM 0 H CYS A 12 3.318 -0.939 -2.739 1.00 0.00 H new ATOM 0 HA CYS A 12 3.446 1.868 -2.411 1.00 0.00 H new ATOM 0 HB2 CYS A 12 3.892 -0.002 -0.751 1.00 0.00 H new ATOM 0 HB3 CYS A 12 5.358 -0.390 -1.631 1.00 0.00 H new ATOM 0 HG CYS A 12 4.725 2.428 0.222 1.00 0.00 H new ATOM 157 N PRO A 13 5.254 2.863 -3.842 1.00 0.00 N ATOM 158 CA PRO A 13 6.214 3.464 -4.771 1.00 0.00 C ATOM 159 C PRO A 13 7.646 3.546 -4.207 1.00 0.00 C ATOM 160 O PRO A 13 8.566 3.939 -4.931 1.00 0.00 O ATOM 161 CB PRO A 13 5.641 4.857 -5.059 1.00 0.00 C ATOM 162 CG PRO A 13 4.980 5.233 -3.736 1.00 0.00 C ATOM 163 CD PRO A 13 4.419 3.898 -3.253 1.00 0.00 C ATOM 0 HA PRO A 13 6.324 2.855 -5.668 1.00 0.00 H new ATOM 0 HB2 PRO A 13 6.421 5.566 -5.337 1.00 0.00 H new ATOM 0 HB3 PRO A 13 4.923 4.837 -5.878 1.00 0.00 H new ATOM 0 HG2 PRO A 13 5.697 5.651 -3.029 1.00 0.00 H new ATOM 0 HG3 PRO A 13 4.195 5.977 -3.872 1.00 0.00 H new ATOM 0 HD2 PRO A 13 4.438 3.840 -2.165 1.00 0.00 H new ATOM 0 HD3 PRO A 13 3.380 3.780 -3.560 1.00 0.00 H new ATOM 171 N THR A 14 7.856 3.212 -2.928 1.00 0.00 N ATOM 172 CA THR A 14 9.154 3.367 -2.245 1.00 0.00 C ATOM 173 C THR A 14 10.144 2.272 -2.660 1.00 0.00 C ATOM 174 O THR A 14 9.785 1.096 -2.767 1.00 0.00 O ATOM 175 CB THR A 14 8.980 3.404 -0.717 1.00 0.00 C ATOM 176 OG1 THR A 14 8.030 4.391 -0.366 1.00 0.00 O ATOM 177 CG2 THR A 14 10.268 3.767 0.022 1.00 0.00 C ATOM 0 H THR A 14 7.127 2.823 -2.330 1.00 0.00 H new ATOM 0 HA THR A 14 9.572 4.324 -2.557 1.00 0.00 H new ATOM 0 HB THR A 14 8.667 2.400 -0.429 1.00 0.00 H new ATOM 0 HG1 THR A 14 7.141 3.983 -0.309 1.00 0.00 H new ATOM 0 HG21 THR A 14 10.081 3.777 1.096 1.00 0.00 H new ATOM 0 HG22 THR A 14 11.038 3.030 -0.206 1.00 0.00 H new ATOM 0 HG23 THR A 14 10.605 4.754 -0.297 1.00 0.00 H new ATOM 185 N ASP A 15 11.408 2.643 -2.886 1.00 0.00 N ATOM 186 CA ASP A 15 12.464 1.715 -3.310 1.00 0.00 C ATOM 187 C ASP A 15 12.718 0.606 -2.267 1.00 0.00 C ATOM 188 O ASP A 15 12.890 0.878 -1.075 1.00 0.00 O ATOM 189 CB ASP A 15 13.748 2.502 -3.614 1.00 0.00 C ATOM 190 CG ASP A 15 14.883 1.585 -4.102 1.00 0.00 C ATOM 191 OD1 ASP A 15 14.683 0.859 -5.105 1.00 0.00 O ATOM 192 OD2 ASP A 15 15.976 1.586 -3.487 1.00 0.00 O ATOM 0 H ASP A 15 11.731 3.605 -2.779 1.00 0.00 H new ATOM 0 HA ASP A 15 12.131 1.211 -4.217 1.00 0.00 H new ATOM 0 HB2 ASP A 15 13.540 3.257 -4.372 1.00 0.00 H new ATOM 0 HB3 ASP A 15 14.070 3.032 -2.717 1.00 0.00 H new ATOM 197 N GLY A 16 12.732 -0.651 -2.721 1.00 0.00 N ATOM 198 CA GLY A 16 12.924 -1.842 -1.881 1.00 0.00 C ATOM 199 C GLY A 16 11.717 -2.260 -1.020 1.00 0.00 C ATOM 200 O GLY A 16 11.791 -3.301 -0.359 1.00 0.00 O ATOM 0 H GLY A 16 12.607 -0.876 -3.708 1.00 0.00 H new ATOM 0 HA2 GLY A 16 13.192 -2.678 -2.526 1.00 0.00 H new ATOM 0 HA3 GLY A 16 13.773 -1.664 -1.220 1.00 0.00 H new ATOM 204 N CYS A 17 10.612 -1.502 -1.032 1.00 0.00 N ATOM 205 CA CYS A 17 9.383 -1.816 -0.300 1.00 0.00 C ATOM 206 C CYS A 17 8.457 -2.724 -1.141 1.00 0.00 C ATOM 207 O CYS A 17 8.139 -2.433 -2.300 1.00 0.00 O ATOM 208 CB CYS A 17 8.747 -0.498 0.163 1.00 0.00 C ATOM 209 SG CYS A 17 7.408 -0.838 1.337 1.00 0.00 S ATOM 0 H CYS A 17 10.549 -0.634 -1.564 1.00 0.00 H new ATOM 0 HA CYS A 17 9.593 -2.402 0.595 1.00 0.00 H new ATOM 0 HB2 CYS A 17 9.501 0.135 0.631 1.00 0.00 H new ATOM 0 HB3 CYS A 17 8.359 0.050 -0.696 1.00 0.00 H new ATOM 0 HG CYS A 17 6.385 -0.085 1.059 1.00 0.00 H new ATOM 214 N ASP A 18 8.047 -3.853 -0.562 1.00 0.00 N ATOM 215 CA ASP A 18 7.292 -4.930 -1.222 1.00 0.00 C ATOM 216 C ASP A 18 5.772 -4.893 -0.950 1.00 0.00 C ATOM 217 O ASP A 18 5.034 -5.762 -1.425 1.00 0.00 O ATOM 218 CB ASP A 18 7.912 -6.287 -0.847 1.00 0.00 C ATOM 219 CG ASP A 18 7.623 -6.704 0.607 1.00 0.00 C ATOM 220 OD1 ASP A 18 8.110 -6.023 1.543 1.00 0.00 O ATOM 221 OD2 ASP A 18 6.930 -7.725 0.824 1.00 0.00 O ATOM 0 H ASP A 18 8.237 -4.055 0.420 1.00 0.00 H new ATOM 0 HA ASP A 18 7.376 -4.774 -2.297 1.00 0.00 H new ATOM 0 HB2 ASP A 18 7.529 -7.053 -1.521 1.00 0.00 H new ATOM 0 HB3 ASP A 18 8.991 -6.241 -0.997 1.00 0.00 H new ATOM 226 N TYR A 19 5.296 -3.902 -0.190 1.00 0.00 N ATOM 227 CA TYR A 19 3.896 -3.781 0.227 1.00 0.00 C ATOM 228 C TYR A 19 2.926 -3.590 -0.951 1.00 0.00 C ATOM 229 O TYR A 19 3.167 -2.786 -1.862 1.00 0.00 O ATOM 230 CB TYR A 19 3.768 -2.631 1.230 1.00 0.00 C ATOM 231 CG TYR A 19 2.349 -2.354 1.698 1.00 0.00 C ATOM 232 CD1 TYR A 19 1.821 -3.059 2.798 1.00 0.00 C ATOM 233 CD2 TYR A 19 1.557 -1.395 1.036 1.00 0.00 C ATOM 234 CE1 TYR A 19 0.509 -2.799 3.242 1.00 0.00 C ATOM 235 CE2 TYR A 19 0.252 -1.124 1.485 1.00 0.00 C ATOM 236 CZ TYR A 19 -0.280 -1.827 2.587 1.00 0.00 C ATOM 237 OH TYR A 19 -1.547 -1.565 3.011 1.00 0.00 O ATOM 0 H TYR A 19 5.885 -3.146 0.159 1.00 0.00 H new ATOM 0 HA TYR A 19 3.610 -4.722 0.697 1.00 0.00 H new ATOM 0 HB2 TYR A 19 4.386 -2.854 2.100 1.00 0.00 H new ATOM 0 HB3 TYR A 19 4.170 -1.725 0.777 1.00 0.00 H new ATOM 0 HD1 TYR A 19 2.423 -3.800 3.302 1.00 0.00 H new ATOM 0 HD2 TYR A 19 1.953 -0.867 0.181 1.00 0.00 H new ATOM 0 HE1 TYR A 19 0.106 -3.343 4.084 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -0.345 -0.376 0.985 1.00 0.00 H new ATOM 0 HH TYR A 19 -1.856 -0.722 2.618 1.00 0.00 H new ATOM 247 N SER A 20 1.791 -4.291 -0.891 1.00 0.00 N ATOM 248 CA SER A 20 0.676 -4.162 -1.834 1.00 0.00 C ATOM 249 C SER A 20 -0.690 -4.345 -1.160 1.00 0.00 C ATOM 250 O SER A 20 -0.817 -5.043 -0.149 1.00 0.00 O ATOM 251 CB SER A 20 0.838 -5.135 -3.011 1.00 0.00 C ATOM 252 OG SER A 20 0.926 -6.484 -2.580 1.00 0.00 O ATOM 0 H SER A 20 1.617 -4.985 -0.164 1.00 0.00 H new ATOM 0 HA SER A 20 0.705 -3.142 -2.217 1.00 0.00 H new ATOM 0 HB2 SER A 20 -0.008 -5.026 -3.690 1.00 0.00 H new ATOM 0 HB3 SER A 20 1.734 -4.876 -3.574 1.00 0.00 H new ATOM 0 HG SER A 20 1.026 -7.070 -3.359 1.00 0.00 H new ATOM 258 N THR A 21 -1.721 -3.699 -1.712 1.00 0.00 N ATOM 259 CA THR A 21 -3.099 -3.700 -1.181 1.00 0.00 C ATOM 260 C THR A 21 -4.127 -3.337 -2.262 1.00 0.00 C ATOM 261 O THR A 21 -3.816 -2.529 -3.138 1.00 0.00 O ATOM 262 CB THR A 21 -3.218 -2.723 0.006 1.00 0.00 C ATOM 263 OG1 THR A 21 -4.541 -2.679 0.487 1.00 0.00 O ATOM 264 CG2 THR A 21 -2.834 -1.280 -0.323 1.00 0.00 C ATOM 0 H THR A 21 -1.624 -3.145 -2.563 1.00 0.00 H new ATOM 0 HA THR A 21 -3.316 -4.712 -0.839 1.00 0.00 H new ATOM 0 HB THR A 21 -2.517 -3.114 0.744 1.00 0.00 H new ATOM 0 HG1 THR A 21 -4.565 -2.184 1.332 1.00 0.00 H new ATOM 0 HG21 THR A 21 -2.947 -0.661 0.567 1.00 0.00 H new ATOM 0 HG22 THR A 21 -1.798 -1.247 -0.659 1.00 0.00 H new ATOM 0 HG23 THR A 21 -3.484 -0.902 -1.112 1.00 0.00 H new ATOM 272 N PRO A 22 -5.359 -3.883 -2.241 1.00 0.00 N ATOM 273 CA PRO A 22 -6.426 -3.460 -3.152 1.00 0.00 C ATOM 274 C PRO A 22 -7.059 -2.108 -2.757 1.00 0.00 C ATOM 275 O PRO A 22 -7.859 -1.563 -3.520 1.00 0.00 O ATOM 276 CB PRO A 22 -7.439 -4.607 -3.112 1.00 0.00 C ATOM 277 CG PRO A 22 -7.317 -5.124 -1.679 1.00 0.00 C ATOM 278 CD PRO A 22 -5.829 -4.961 -1.377 1.00 0.00 C ATOM 0 HA PRO A 22 -6.044 -3.279 -4.157 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -8.449 -4.261 -3.332 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -7.201 -5.381 -3.842 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -7.934 -4.548 -0.989 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -7.633 -6.164 -1.597 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -5.668 -4.717 -0.327 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -5.287 -5.885 -1.576 1.00 0.00 H new ATOM 286 N ASP A 23 -6.727 -1.556 -1.583 1.00 0.00 N ATOM 287 CA ASP A 23 -7.358 -0.367 -0.999 1.00 0.00 C ATOM 288 C ASP A 23 -6.456 0.881 -1.049 1.00 0.00 C ATOM 289 O ASP A 23 -5.414 0.952 -0.390 1.00 0.00 O ATOM 290 CB ASP A 23 -7.762 -0.690 0.447 1.00 0.00 C ATOM 291 CG ASP A 23 -9.044 -1.533 0.546 1.00 0.00 C ATOM 292 OD1 ASP A 23 -10.095 -1.106 0.015 1.00 0.00 O ATOM 293 OD2 ASP A 23 -9.014 -2.600 1.208 1.00 0.00 O ATOM 0 H ASP A 23 -5.987 -1.938 -0.994 1.00 0.00 H new ATOM 0 HA ASP A 23 -8.236 -0.121 -1.596 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -6.946 -1.224 0.934 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -7.905 0.242 0.994 1.00 0.00 H new ATOM 298 N LYS A 24 -6.906 1.918 -1.771 1.00 0.00 N ATOM 299 CA LYS A 24 -6.234 3.225 -1.914 1.00 0.00 C ATOM 300 C LYS A 24 -5.915 3.875 -0.563 1.00 0.00 C ATOM 301 O LYS A 24 -4.792 4.319 -0.337 1.00 0.00 O ATOM 302 CB LYS A 24 -7.133 4.105 -2.808 1.00 0.00 C ATOM 303 CG LYS A 24 -6.684 5.554 -3.067 1.00 0.00 C ATOM 304 CD LYS A 24 -7.050 6.544 -1.942 1.00 0.00 C ATOM 305 CE LYS A 24 -7.014 8.011 -2.395 1.00 0.00 C ATOM 306 NZ LYS A 24 -8.172 8.366 -3.261 1.00 0.00 N ATOM 0 H LYS A 24 -7.781 1.871 -2.293 1.00 0.00 H new ATOM 0 HA LYS A 24 -5.259 3.097 -2.383 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -7.236 3.608 -3.773 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -8.125 4.137 -2.358 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -5.603 5.567 -3.209 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -7.132 5.900 -3.999 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -8.047 6.309 -1.570 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -6.359 6.410 -1.109 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -7.007 8.659 -1.519 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -6.087 8.198 -2.937 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -8.130 9.378 -3.499 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -8.138 7.803 -4.135 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -9.058 8.166 -2.755 1.00 0.00 H new ATOM 320 N TYR A 25 -6.880 3.902 0.354 1.00 0.00 N ATOM 321 CA TYR A 25 -6.720 4.540 1.669 1.00 0.00 C ATOM 322 C TYR A 25 -5.809 3.742 2.619 1.00 0.00 C ATOM 323 O TYR A 25 -5.090 4.340 3.424 1.00 0.00 O ATOM 324 CB TYR A 25 -8.105 4.810 2.272 1.00 0.00 C ATOM 325 CG TYR A 25 -8.920 5.788 1.443 1.00 0.00 C ATOM 326 CD1 TYR A 25 -8.625 7.164 1.503 1.00 0.00 C ATOM 327 CD2 TYR A 25 -9.930 5.323 0.577 1.00 0.00 C ATOM 328 CE1 TYR A 25 -9.332 8.076 0.693 1.00 0.00 C ATOM 329 CE2 TYR A 25 -10.634 6.232 -0.238 1.00 0.00 C ATOM 330 CZ TYR A 25 -10.335 7.610 -0.184 1.00 0.00 C ATOM 331 OH TYR A 25 -10.997 8.479 -0.997 1.00 0.00 O ATOM 0 H TYR A 25 -7.799 3.483 0.211 1.00 0.00 H new ATOM 0 HA TYR A 25 -6.206 5.491 1.527 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -8.650 3.870 2.358 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -7.988 5.204 3.281 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -7.855 7.521 2.171 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -10.165 4.270 0.538 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -9.106 9.131 0.744 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -11.404 5.873 -0.905 1.00 0.00 H new ATOM 0 HH TYR A 25 -11.653 7.988 -1.535 1.00 0.00 H new ATOM 341 N LYS A 26 -5.748 2.410 2.475 1.00 0.00 N ATOM 342 CA LYS A 26 -4.773 1.562 3.188 1.00 0.00 C ATOM 343 C LYS A 26 -3.354 1.761 2.651 1.00 0.00 C ATOM 344 O LYS A 26 -2.411 1.805 3.441 1.00 0.00 O ATOM 345 CB LYS A 26 -5.193 0.085 3.126 1.00 0.00 C ATOM 346 CG LYS A 26 -6.505 -0.182 3.881 1.00 0.00 C ATOM 347 CD LYS A 26 -6.838 -1.681 3.910 1.00 0.00 C ATOM 348 CE LYS A 26 -8.264 -1.903 4.431 1.00 0.00 C ATOM 349 NZ LYS A 26 -8.824 -3.186 3.938 1.00 0.00 N ATOM 0 H LYS A 26 -6.373 1.887 1.861 1.00 0.00 H new ATOM 0 HA LYS A 26 -4.765 1.869 4.234 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -5.309 -0.214 2.084 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -4.401 -0.533 3.549 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -6.423 0.194 4.901 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -7.319 0.364 3.404 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -6.740 -2.101 2.909 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -6.126 -2.206 4.547 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -8.260 -1.900 5.521 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -8.902 -1.079 4.113 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -9.714 -3.391 4.436 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -9.007 -3.115 2.917 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -8.144 -3.953 4.115 1.00 0.00 H new ATOM 363 N LEU A 27 -3.196 1.992 1.342 1.00 0.00 N ATOM 364 CA LEU A 27 -1.912 2.386 0.753 1.00 0.00 C ATOM 365 C LEU A 27 -1.455 3.758 1.261 1.00 0.00 C ATOM 366 O LEU A 27 -0.313 3.880 1.687 1.00 0.00 O ATOM 367 CB LEU A 27 -1.989 2.336 -0.781 1.00 0.00 C ATOM 368 CG LEU A 27 -0.663 2.674 -1.491 1.00 0.00 C ATOM 369 CD1 LEU A 27 0.479 1.735 -1.097 1.00 0.00 C ATOM 370 CD2 LEU A 27 -0.852 2.565 -3.000 1.00 0.00 C ATOM 0 H LEU A 27 -3.953 1.911 0.663 1.00 0.00 H new ATOM 0 HA LEU A 27 -1.155 1.670 1.073 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -2.307 1.339 -1.085 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -2.757 3.033 -1.118 1.00 0.00 H new ATOM 0 HG LEU A 27 -0.397 3.686 -1.187 1.00 0.00 H new ATOM 0 HD11 LEU A 27 1.386 2.022 -1.629 1.00 0.00 H new ATOM 0 HD12 LEU A 27 0.651 1.802 -0.023 1.00 0.00 H new ATOM 0 HD13 LEU A 27 0.214 0.710 -1.359 1.00 0.00 H new ATOM 0 HD21 LEU A 27 0.085 2.804 -3.502 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -1.153 1.549 -3.257 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -1.624 3.264 -3.321 1.00 0.00 H new ATOM 382 N GLN A 28 -2.330 4.766 1.310 1.00 0.00 N ATOM 383 CA GLN A 28 -2.009 6.081 1.897 1.00 0.00 C ATOM 384 C GLN A 28 -1.559 5.967 3.365 1.00 0.00 C ATOM 385 O GLN A 28 -0.556 6.562 3.763 1.00 0.00 O ATOM 386 CB GLN A 28 -3.228 7.010 1.792 1.00 0.00 C ATOM 387 CG GLN A 28 -3.526 7.452 0.351 1.00 0.00 C ATOM 388 CD GLN A 28 -2.508 8.438 -0.231 1.00 0.00 C ATOM 389 OE1 GLN A 28 -1.710 9.059 0.457 1.00 0.00 O ATOM 390 NE2 GLN A 28 -2.499 8.628 -1.534 1.00 0.00 N ATOM 0 H GLN A 28 -3.281 4.699 0.946 1.00 0.00 H new ATOM 0 HA GLN A 28 -1.176 6.499 1.332 1.00 0.00 H new ATOM 0 HB2 GLN A 28 -4.102 6.500 2.197 1.00 0.00 H new ATOM 0 HB3 GLN A 28 -3.059 7.893 2.409 1.00 0.00 H new ATOM 0 HG2 GLN A 28 -3.564 6.569 -0.287 1.00 0.00 H new ATOM 0 HG3 GLN A 28 -4.515 7.909 0.321 1.00 0.00 H new ATOM 0 HE21 GLN A 28 -3.155 8.121 -2.128 1.00 0.00 H new ATOM 0 HE22 GLN A 28 -1.836 9.282 -1.949 1.00 0.00 H new ATOM 399 N ALA A 29 -2.242 5.125 4.149 1.00 0.00 N ATOM 400 CA ALA A 29 -1.851 4.782 5.522 1.00 0.00 C ATOM 401 C ALA A 29 -0.520 3.994 5.633 1.00 0.00 C ATOM 402 O ALA A 29 0.048 3.911 6.723 1.00 0.00 O ATOM 403 CB ALA A 29 -3.017 4.033 6.181 1.00 0.00 C ATOM 0 H ALA A 29 -3.094 4.656 3.843 1.00 0.00 H new ATOM 0 HA ALA A 29 -1.646 5.712 6.052 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -2.748 3.768 7.203 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -3.900 4.672 6.192 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -3.233 3.126 5.616 1.00 0.00 H new ATOM 409 N HIS A 30 0.008 3.460 4.526 1.00 0.00 N ATOM 410 CA HIS A 30 1.345 2.866 4.415 1.00 0.00 C ATOM 411 C HIS A 30 2.395 3.845 3.844 1.00 0.00 C ATOM 412 O HIS A 30 3.559 3.770 4.229 1.00 0.00 O ATOM 413 CB HIS A 30 1.226 1.582 3.583 1.00 0.00 C ATOM 414 CG HIS A 30 2.556 0.931 3.335 1.00 0.00 C ATOM 415 ND1 HIS A 30 3.223 0.083 4.183 1.00 0.00 N ATOM 416 CD2 HIS A 30 3.366 1.162 2.260 1.00 0.00 C ATOM 417 CE1 HIS A 30 4.417 -0.196 3.641 1.00 0.00 C ATOM 418 NE2 HIS A 30 4.567 0.457 2.463 1.00 0.00 N ATOM 0 H HIS A 30 -0.506 3.429 3.646 1.00 0.00 H new ATOM 0 HA HIS A 30 1.714 2.625 5.412 1.00 0.00 H new ATOM 0 HB2 HIS A 30 0.572 0.879 4.098 1.00 0.00 H new ATOM 0 HB3 HIS A 30 0.755 1.814 2.628 1.00 0.00 H new ATOM 0 HD1 HIS A 30 2.871 -0.273 5.072 1.00 0.00 H new ATOM 0 HD2 HIS A 30 3.127 1.777 1.405 1.00 0.00 H new ATOM 0 HE1 HIS A 30 5.156 -0.849 4.081 1.00 0.00 H new ATOM 426 N LEU A 31 2.035 4.811 2.989 1.00 0.00 N ATOM 427 CA LEU A 31 2.998 5.816 2.492 1.00 0.00 C ATOM 428 C LEU A 31 3.594 6.666 3.633 1.00 0.00 C ATOM 429 O LEU A 31 4.795 6.952 3.629 1.00 0.00 O ATOM 430 CB LEU A 31 2.363 6.742 1.438 1.00 0.00 C ATOM 431 CG LEU A 31 1.782 6.086 0.172 1.00 0.00 C ATOM 432 CD1 LEU A 31 1.412 7.162 -0.849 1.00 0.00 C ATOM 433 CD2 LEU A 31 2.739 5.102 -0.496 1.00 0.00 C ATOM 0 H LEU A 31 1.089 4.922 2.625 1.00 0.00 H new ATOM 0 HA LEU A 31 3.806 5.253 2.025 1.00 0.00 H new ATOM 0 HB2 LEU A 31 1.564 7.304 1.922 1.00 0.00 H new ATOM 0 HB3 LEU A 31 3.118 7.464 1.126 1.00 0.00 H new ATOM 0 HG LEU A 31 0.905 5.527 0.498 1.00 0.00 H new ATOM 0 HD11 LEU A 31 1.002 6.691 -1.742 1.00 0.00 H new ATOM 0 HD12 LEU A 31 0.668 7.832 -0.418 1.00 0.00 H new ATOM 0 HD13 LEU A 31 2.302 7.732 -1.116 1.00 0.00 H new ATOM 0 HD21 LEU A 31 2.265 4.678 -1.381 1.00 0.00 H new ATOM 0 HD22 LEU A 31 3.651 5.623 -0.787 1.00 0.00 H new ATOM 0 HD23 LEU A 31 2.985 4.302 0.203 1.00 0.00 H new ATOM 445 N LYS A 32 2.790 7.005 4.652 1.00 0.00 N ATOM 446 CA LYS A 32 3.233 7.780 5.833 1.00 0.00 C ATOM 447 C LYS A 32 4.312 7.088 6.682 1.00 0.00 C ATOM 448 O LYS A 32 5.069 7.755 7.386 1.00 0.00 O ATOM 449 CB LYS A 32 2.020 8.197 6.682 1.00 0.00 C ATOM 450 CG LYS A 32 1.289 7.023 7.352 1.00 0.00 C ATOM 451 CD LYS A 32 0.129 7.519 8.226 1.00 0.00 C ATOM 452 CE LYS A 32 -0.513 6.347 8.977 1.00 0.00 C ATOM 453 NZ LYS A 32 -1.623 6.801 9.855 1.00 0.00 N ATOM 0 H LYS A 32 1.803 6.749 4.685 1.00 0.00 H new ATOM 0 HA LYS A 32 3.723 8.672 5.444 1.00 0.00 H new ATOM 0 HB2 LYS A 32 2.352 8.892 7.453 1.00 0.00 H new ATOM 0 HB3 LYS A 32 1.315 8.736 6.049 1.00 0.00 H new ATOM 0 HG2 LYS A 32 0.908 6.344 6.588 1.00 0.00 H new ATOM 0 HG3 LYS A 32 1.991 6.455 7.962 1.00 0.00 H new ATOM 0 HD2 LYS A 32 0.493 8.260 8.938 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -0.617 8.014 7.604 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -0.891 5.618 8.260 1.00 0.00 H new ATOM 0 HE3 LYS A 32 0.243 5.841 9.578 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -2.034 5.982 10.347 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -1.257 7.478 10.555 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -2.356 7.261 9.278 1.00 0.00 H new ATOM 467 N VAL A 33 4.429 5.763 6.571 1.00 0.00 N ATOM 468 CA VAL A 33 5.479 4.936 7.193 1.00 0.00 C ATOM 469 C VAL A 33 6.870 5.322 6.666 1.00 0.00 C ATOM 470 O VAL A 33 7.855 5.253 7.402 1.00 0.00 O ATOM 471 CB VAL A 33 5.190 3.450 6.895 1.00 0.00 C ATOM 472 CG1 VAL A 33 6.139 2.481 7.583 1.00 0.00 C ATOM 473 CG2 VAL A 33 3.783 3.016 7.333 1.00 0.00 C ATOM 0 H VAL A 33 3.770 5.209 6.024 1.00 0.00 H new ATOM 0 HA VAL A 33 5.473 5.106 8.270 1.00 0.00 H new ATOM 0 HB VAL A 33 5.312 3.399 5.813 1.00 0.00 H new ATOM 0 HG11 VAL A 33 5.867 1.458 7.322 1.00 0.00 H new ATOM 0 HG12 VAL A 33 7.160 2.680 7.258 1.00 0.00 H new ATOM 0 HG13 VAL A 33 6.070 2.610 8.663 1.00 0.00 H new ATOM 0 HG21 VAL A 33 3.638 1.962 7.098 1.00 0.00 H new ATOM 0 HG22 VAL A 33 3.674 3.167 8.407 1.00 0.00 H new ATOM 0 HG23 VAL A 33 3.038 3.611 6.805 1.00 0.00 H new ATOM 483 N HIS A 34 6.949 5.774 5.409 1.00 0.00 N ATOM 484 CA HIS A 34 8.193 6.161 4.736 1.00 0.00 C ATOM 485 C HIS A 34 8.524 7.657 4.875 1.00 0.00 C ATOM 486 O HIS A 34 9.703 8.021 4.878 1.00 0.00 O ATOM 487 CB HIS A 34 8.103 5.739 3.264 1.00 0.00 C ATOM 488 CG HIS A 34 7.849 4.263 3.087 1.00 0.00 C ATOM 489 ND1 HIS A 34 8.663 3.246 3.526 1.00 0.00 N ATOM 490 CD2 HIS A 34 6.765 3.685 2.479 1.00 0.00 C ATOM 491 CE1 HIS A 34 8.100 2.078 3.188 1.00 0.00 C ATOM 492 NE2 HIS A 34 6.944 2.286 2.517 1.00 0.00 N ATOM 0 H HIS A 34 6.126 5.883 4.816 1.00 0.00 H new ATOM 0 HA HIS A 34 9.018 5.644 5.225 1.00 0.00 H new ATOM 0 HB2 HIS A 34 7.304 6.300 2.779 1.00 0.00 H new ATOM 0 HB3 HIS A 34 9.031 6.005 2.758 1.00 0.00 H new ATOM 0 HD2 HIS A 34 5.924 4.207 2.048 1.00 0.00 H new ATOM 0 HE1 HIS A 34 8.512 1.107 3.419 1.00 0.00 H new ATOM 0 HE2 HIS A 34 6.328 1.577 2.120 1.00 0.00 H new