USER MOD reduce.3.24.130724 H: found=0, std=0, add=181, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 177 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 50:sc= 1.18 USER MOD Set 1.2: A 15 CYS SG : rot -37:sc= -0.173 USER MOD Set 1.3: A 28 HIS : no HD1:sc= -8.8! C(o=-13!,f=-16!) USER MOD Set 1.4: A 33 HIS : no HD1:sc= -5.69! C(o=-13!,f=-19!) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot 180:sc= -0.013 USER MOD Single : A 18 THR OG1 : rot 180:sc= -0.206 USER MOD Single : A 19 CYS SG : rot 84:sc= 1.33 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ -146:sc= -0.0168 (180deg=-1) USER MOD Single : A 24 HIS : no HD1:sc= -0.978 K(o=-0.98,f=-2.2!) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 123 N ALA A 11 5.905 -2.915 2.128 1.00 0.00 N ATOM 124 CA ALA A 11 4.745 -2.594 1.305 1.00 0.00 C ATOM 125 C ALA A 11 3.452 -3.035 1.982 1.00 0.00 C ATOM 126 O ALA A 11 3.451 -3.950 2.806 1.00 0.00 O ATOM 127 CB ALA A 11 4.874 -3.244 -0.065 1.00 0.00 C ATOM 0 HA ALA A 11 4.708 -1.512 1.180 1.00 0.00 H new ATOM 0 HB1 ALA A 11 4.001 -2.996 -0.669 1.00 0.00 H new ATOM 0 HB2 ALA A 11 5.773 -2.876 -0.559 1.00 0.00 H new ATOM 0 HB3 ALA A 11 4.940 -4.326 0.050 1.00 0.00 H new ATOM 133 N CYS A 12 2.352 -2.377 1.631 1.00 0.00 N ATOM 134 CA CYS A 12 1.052 -2.700 2.206 1.00 0.00 C ATOM 135 C CYS A 12 0.809 -4.207 2.191 1.00 0.00 C ATOM 136 O CYS A 12 1.071 -4.878 1.193 1.00 0.00 O ATOM 137 CB CYS A 12 -0.061 -1.986 1.435 1.00 0.00 C ATOM 138 SG CYS A 12 -1.742 -2.393 2.009 1.00 0.00 S ATOM 0 H CYS A 12 2.335 -1.617 0.951 1.00 0.00 H new ATOM 0 HA CYS A 12 1.046 -2.359 3.241 1.00 0.00 H new ATOM 0 HB2 CYS A 12 0.088 -0.909 1.516 1.00 0.00 H new ATOM 0 HB3 CYS A 12 0.022 -2.241 0.378 1.00 0.00 H new ATOM 0 HG CYS A 12 -1.804 -2.260 3.301 1.00 0.00 H new ATOM 143 N ASP A 13 0.308 -4.730 3.305 1.00 0.00 N ATOM 144 CA ASP A 13 0.029 -6.157 3.420 1.00 0.00 C ATOM 145 C ASP A 13 -1.243 -6.525 2.663 1.00 0.00 C ATOM 146 O ASP A 13 -1.233 -7.407 1.804 1.00 0.00 O ATOM 147 CB ASP A 13 -0.105 -6.554 4.891 1.00 0.00 C ATOM 148 CG ASP A 13 -1.259 -5.851 5.578 1.00 0.00 C ATOM 149 OD1 ASP A 13 -1.074 -4.697 6.018 1.00 0.00 O ATOM 150 OD2 ASP A 13 -2.348 -6.455 5.676 1.00 0.00 O ATOM 0 H ASP A 13 0.087 -4.188 4.140 1.00 0.00 H new ATOM 0 HA ASP A 13 0.863 -6.702 2.978 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -0.247 -7.632 4.962 1.00 0.00 H new ATOM 0 HB3 ASP A 13 0.822 -6.319 5.413 1.00 0.00 H new ATOM 155 N TYR A 14 -2.337 -5.844 2.988 1.00 0.00 N ATOM 156 CA TYR A 14 -3.618 -6.102 2.342 1.00 0.00 C ATOM 157 C TYR A 14 -3.444 -6.269 0.835 1.00 0.00 C ATOM 158 O TYR A 14 -3.737 -7.327 0.278 1.00 0.00 O ATOM 159 CB TYR A 14 -4.597 -4.962 2.630 1.00 0.00 C ATOM 160 CG TYR A 14 -5.009 -4.871 4.082 1.00 0.00 C ATOM 161 CD1 TYR A 14 -4.201 -4.236 5.016 1.00 0.00 C ATOM 162 CD2 TYR A 14 -6.207 -5.422 4.520 1.00 0.00 C ATOM 163 CE1 TYR A 14 -4.573 -4.151 6.343 1.00 0.00 C ATOM 164 CE2 TYR A 14 -6.589 -5.341 5.845 1.00 0.00 C ATOM 165 CZ TYR A 14 -5.768 -4.704 6.753 1.00 0.00 C ATOM 166 OH TYR A 14 -6.144 -4.622 8.074 1.00 0.00 O ATOM 0 H TYR A 14 -2.362 -5.109 3.695 1.00 0.00 H new ATOM 0 HA TYR A 14 -4.021 -7.030 2.748 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -4.141 -4.018 2.330 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -5.488 -5.095 2.016 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -3.265 -3.801 4.699 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -6.851 -5.922 3.812 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -3.932 -3.654 7.056 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -7.524 -5.773 6.168 1.00 0.00 H new ATOM 0 HH TYR A 14 -7.012 -5.060 8.195 1.00 0.00 H new ATOM 176 N CYS A 15 -2.964 -5.216 0.182 1.00 0.00 N ATOM 177 CA CYS A 15 -2.749 -5.243 -1.260 1.00 0.00 C ATOM 178 C CYS A 15 -1.259 -5.215 -1.589 1.00 0.00 C ATOM 179 O CYS A 15 -0.416 -5.189 -0.693 1.00 0.00 O ATOM 180 CB CYS A 15 -3.452 -4.057 -1.924 1.00 0.00 C ATOM 181 SG CYS A 15 -2.768 -2.434 -1.461 1.00 0.00 S ATOM 0 H CYS A 15 -2.716 -4.333 0.629 1.00 0.00 H new ATOM 0 HA CYS A 15 -3.171 -6.170 -1.648 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -3.389 -4.171 -3.006 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -4.510 -4.082 -1.662 1.00 0.00 H new ATOM 0 HG CYS A 15 -2.411 -2.454 -0.211 1.00 0.00 H new ATOM 186 N SER A 16 -0.944 -5.219 -2.880 1.00 0.00 N ATOM 187 CA SER A 16 0.444 -5.197 -3.328 1.00 0.00 C ATOM 188 C SER A 16 0.815 -3.823 -3.879 1.00 0.00 C ATOM 189 O SER A 16 1.461 -3.713 -4.921 1.00 0.00 O ATOM 190 CB SER A 16 0.673 -6.267 -4.398 1.00 0.00 C ATOM 191 OG SER A 16 0.002 -5.937 -5.602 1.00 0.00 O ATOM 0 H SER A 16 -1.631 -5.237 -3.634 1.00 0.00 H new ATOM 0 HA SER A 16 1.081 -5.409 -2.469 1.00 0.00 H new ATOM 0 HB2 SER A 16 1.741 -6.371 -4.590 1.00 0.00 H new ATOM 0 HB3 SER A 16 0.319 -7.232 -4.034 1.00 0.00 H new ATOM 0 HG SER A 16 0.166 -6.635 -6.270 1.00 0.00 H new ATOM 197 N PHE A 17 0.402 -2.778 -3.170 1.00 0.00 N ATOM 198 CA PHE A 17 0.689 -1.410 -3.587 1.00 0.00 C ATOM 199 C PHE A 17 1.808 -0.808 -2.741 1.00 0.00 C ATOM 200 O PHE A 17 1.931 -1.102 -1.552 1.00 0.00 O ATOM 201 CB PHE A 17 -0.569 -0.546 -3.479 1.00 0.00 C ATOM 202 CG PHE A 17 -0.285 0.929 -3.479 1.00 0.00 C ATOM 203 CD1 PHE A 17 0.199 1.554 -4.617 1.00 0.00 C ATOM 204 CD2 PHE A 17 -0.503 1.690 -2.342 1.00 0.00 C ATOM 205 CE1 PHE A 17 0.461 2.911 -4.620 1.00 0.00 C ATOM 206 CE2 PHE A 17 -0.242 3.047 -2.339 1.00 0.00 C ATOM 207 CZ PHE A 17 0.239 3.659 -3.480 1.00 0.00 C ATOM 0 H PHE A 17 -0.132 -2.852 -2.304 1.00 0.00 H new ATOM 0 HA PHE A 17 1.015 -1.434 -4.627 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -1.233 -0.780 -4.311 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -1.101 -0.806 -2.564 1.00 0.00 H new ATOM 0 HD1 PHE A 17 0.373 0.974 -5.511 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -0.881 1.217 -1.448 1.00 0.00 H new ATOM 0 HE1 PHE A 17 0.839 3.386 -5.513 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -0.414 3.628 -1.445 1.00 0.00 H new ATOM 0 HZ PHE A 17 0.441 4.720 -3.481 1.00 0.00 H new ATOM 217 N THR A 18 2.623 0.037 -3.365 1.00 0.00 N ATOM 218 CA THR A 18 3.732 0.680 -2.672 1.00 0.00 C ATOM 219 C THR A 18 4.085 2.015 -3.319 1.00 0.00 C ATOM 220 O THR A 18 3.618 2.327 -4.415 1.00 0.00 O ATOM 221 CB THR A 18 4.984 -0.218 -2.660 1.00 0.00 C ATOM 222 OG1 THR A 18 5.997 0.364 -1.832 1.00 0.00 O ATOM 223 CG2 THR A 18 5.523 -0.413 -4.069 1.00 0.00 C ATOM 0 H THR A 18 2.536 0.292 -4.349 1.00 0.00 H new ATOM 0 HA THR A 18 3.406 0.851 -1.646 1.00 0.00 H new ATOM 0 HB THR A 18 4.702 -1.191 -2.258 1.00 0.00 H new ATOM 0 HG1 THR A 18 6.789 -0.214 -1.829 1.00 0.00 H new ATOM 0 HG21 THR A 18 6.407 -1.050 -4.036 1.00 0.00 H new ATOM 0 HG22 THR A 18 4.760 -0.883 -4.689 1.00 0.00 H new ATOM 0 HG23 THR A 18 5.789 0.555 -4.494 1.00 0.00 H new ATOM 231 N CYS A 19 4.912 2.798 -2.635 1.00 0.00 N ATOM 232 CA CYS A 19 5.327 4.100 -3.143 1.00 0.00 C ATOM 233 C CYS A 19 6.622 4.556 -2.477 1.00 0.00 C ATOM 234 O CYS A 19 7.127 3.902 -1.564 1.00 0.00 O ATOM 235 CB CYS A 19 4.227 5.137 -2.910 1.00 0.00 C ATOM 236 SG CYS A 19 3.041 5.272 -4.268 1.00 0.00 S ATOM 0 H CYS A 19 5.308 2.554 -1.727 1.00 0.00 H new ATOM 0 HA CYS A 19 5.504 4.004 -4.214 1.00 0.00 H new ATOM 0 HB2 CYS A 19 3.690 4.882 -1.996 1.00 0.00 H new ATOM 0 HB3 CYS A 19 4.689 6.111 -2.747 1.00 0.00 H new ATOM 0 HG CYS A 19 2.129 4.354 -4.140 1.00 0.00 H new ATOM 242 N LEU A 20 7.155 5.681 -2.941 1.00 0.00 N ATOM 243 CA LEU A 20 8.392 6.225 -2.392 1.00 0.00 C ATOM 244 C LEU A 20 8.100 7.242 -1.293 1.00 0.00 C ATOM 245 O LEU A 20 8.728 8.298 -1.228 1.00 0.00 O ATOM 246 CB LEU A 20 9.222 6.877 -3.499 1.00 0.00 C ATOM 247 CG LEU A 20 8.637 8.149 -4.115 1.00 0.00 C ATOM 248 CD1 LEU A 20 9.748 9.066 -4.602 1.00 0.00 C ATOM 249 CD2 LEU A 20 7.690 7.803 -5.255 1.00 0.00 C ATOM 0 H LEU A 20 6.750 6.234 -3.696 1.00 0.00 H new ATOM 0 HA LEU A 20 8.960 5.402 -1.958 1.00 0.00 H new ATOM 0 HB2 LEU A 20 10.207 7.112 -3.096 1.00 0.00 H new ATOM 0 HB3 LEU A 20 9.369 6.146 -4.294 1.00 0.00 H new ATOM 0 HG LEU A 20 8.071 8.675 -3.346 1.00 0.00 H new ATOM 0 HD11 LEU A 20 9.313 9.966 -5.037 1.00 0.00 H new ATOM 0 HD12 LEU A 20 10.387 9.341 -3.763 1.00 0.00 H new ATOM 0 HD13 LEU A 20 10.342 8.549 -5.356 1.00 0.00 H new ATOM 0 HD21 LEU A 20 7.283 8.720 -5.681 1.00 0.00 H new ATOM 0 HD22 LEU A 20 8.233 7.254 -6.025 1.00 0.00 H new ATOM 0 HD23 LEU A 20 6.875 7.186 -4.876 1.00 0.00 H new ATOM 261 N SER A 21 7.143 6.915 -0.431 1.00 0.00 N ATOM 262 CA SER A 21 6.766 7.800 0.665 1.00 0.00 C ATOM 263 C SER A 21 6.126 7.013 1.804 1.00 0.00 C ATOM 264 O SER A 21 5.008 6.513 1.679 1.00 0.00 O ATOM 265 CB SER A 21 5.800 8.877 0.168 1.00 0.00 C ATOM 266 OG SER A 21 5.909 10.058 0.944 1.00 0.00 O ATOM 0 H SER A 21 6.614 6.044 -0.470 1.00 0.00 H new ATOM 0 HA SER A 21 7.670 8.278 1.041 1.00 0.00 H new ATOM 0 HB2 SER A 21 6.010 9.104 -0.877 1.00 0.00 H new ATOM 0 HB3 SER A 21 4.778 8.502 0.213 1.00 0.00 H new ATOM 0 HG SER A 21 5.283 10.731 0.605 1.00 0.00 H new ATOM 272 N LYS A 22 6.844 6.907 2.918 1.00 0.00 N ATOM 273 CA LYS A 22 6.348 6.182 4.082 1.00 0.00 C ATOM 274 C LYS A 22 5.040 6.786 4.582 1.00 0.00 C ATOM 275 O LYS A 22 4.050 6.080 4.767 1.00 0.00 O ATOM 276 CB LYS A 22 7.392 6.200 5.201 1.00 0.00 C ATOM 277 CG LYS A 22 6.878 5.650 6.520 1.00 0.00 C ATOM 278 CD LYS A 22 8.018 5.207 7.422 1.00 0.00 C ATOM 279 CE LYS A 22 8.622 6.382 8.175 1.00 0.00 C ATOM 280 NZ LYS A 22 9.601 7.132 7.339 1.00 0.00 N ATOM 0 H LYS A 22 7.771 7.314 3.039 1.00 0.00 H new ATOM 0 HA LYS A 22 6.160 5.150 3.785 1.00 0.00 H new ATOM 0 HB2 LYS A 22 8.259 5.618 4.887 1.00 0.00 H new ATOM 0 HB3 LYS A 22 7.733 7.224 5.352 1.00 0.00 H new ATOM 0 HG2 LYS A 22 6.287 6.412 7.027 1.00 0.00 H new ATOM 0 HG3 LYS A 22 6.215 4.806 6.330 1.00 0.00 H new ATOM 0 HD2 LYS A 22 7.653 4.466 8.134 1.00 0.00 H new ATOM 0 HD3 LYS A 22 8.789 4.722 6.824 1.00 0.00 H new ATOM 0 HE2 LYS A 22 7.827 7.055 8.496 1.00 0.00 H new ATOM 0 HE3 LYS A 22 9.116 6.020 9.077 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 10.366 7.495 7.942 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 10.000 6.497 6.618 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 9.121 7.928 6.872 1.00 0.00 H new ATOM 294 N GLY A 23 5.044 8.098 4.800 1.00 0.00 N ATOM 295 CA GLY A 23 3.852 8.775 5.276 1.00 0.00 C ATOM 296 C GLY A 23 2.630 8.453 4.438 1.00 0.00 C ATOM 297 O GLY A 23 1.564 8.145 4.974 1.00 0.00 O ATOM 0 H GLY A 23 5.852 8.704 4.655 1.00 0.00 H new ATOM 0 HA2 GLY A 23 3.665 8.490 6.311 1.00 0.00 H new ATOM 0 HA3 GLY A 23 4.021 9.852 5.268 1.00 0.00 H new ATOM 301 N HIS A 24 2.781 8.526 3.120 1.00 0.00 N ATOM 302 CA HIS A 24 1.680 8.242 2.207 1.00 0.00 C ATOM 303 C HIS A 24 1.011 6.917 2.559 1.00 0.00 C ATOM 304 O HIS A 24 -0.217 6.818 2.589 1.00 0.00 O ATOM 305 CB HIS A 24 2.184 8.204 0.763 1.00 0.00 C ATOM 306 CG HIS A 24 1.136 7.796 -0.226 1.00 0.00 C ATOM 307 ND1 HIS A 24 0.627 6.516 -0.298 1.00 0.00 N ATOM 308 CD2 HIS A 24 0.501 8.506 -1.187 1.00 0.00 C ATOM 309 CE1 HIS A 24 -0.276 6.457 -1.261 1.00 0.00 C ATOM 310 NE2 HIS A 24 -0.371 7.652 -1.816 1.00 0.00 N ATOM 0 H HIS A 24 3.655 8.780 2.660 1.00 0.00 H new ATOM 0 HA HIS A 24 0.943 9.039 2.306 1.00 0.00 H new ATOM 0 HB2 HIS A 24 2.563 9.190 0.493 1.00 0.00 H new ATOM 0 HB3 HIS A 24 3.023 7.511 0.698 1.00 0.00 H new ATOM 0 HD2 HIS A 24 0.652 9.550 -1.417 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -0.840 5.581 -1.546 1.00 0.00 H new ATOM 0 HE2 HIS A 24 -0.991 7.900 -2.587 1.00 0.00 H new ATOM 318 N LEU A 25 1.824 5.901 2.825 1.00 0.00 N ATOM 319 CA LEU A 25 1.310 4.581 3.175 1.00 0.00 C ATOM 320 C LEU A 25 0.290 4.676 4.304 1.00 0.00 C ATOM 321 O LEU A 25 -0.740 4.001 4.283 1.00 0.00 O ATOM 322 CB LEU A 25 2.459 3.658 3.586 1.00 0.00 C ATOM 323 CG LEU A 25 2.055 2.295 4.151 1.00 0.00 C ATOM 324 CD1 LEU A 25 1.372 1.456 3.082 1.00 0.00 C ATOM 325 CD2 LEU A 25 3.270 1.567 4.707 1.00 0.00 C ATOM 0 H LEU A 25 2.842 5.965 2.805 1.00 0.00 H new ATOM 0 HA LEU A 25 0.815 4.166 2.297 1.00 0.00 H new ATOM 0 HB2 LEU A 25 3.096 3.494 2.717 1.00 0.00 H new ATOM 0 HB3 LEU A 25 3.064 4.174 4.332 1.00 0.00 H new ATOM 0 HG LEU A 25 1.348 2.455 4.965 1.00 0.00 H new ATOM 0 HD11 LEU A 25 1.092 0.490 3.502 1.00 0.00 H new ATOM 0 HD12 LEU A 25 0.479 1.972 2.730 1.00 0.00 H new ATOM 0 HD13 LEU A 25 2.056 1.304 2.247 1.00 0.00 H new ATOM 0 HD21 LEU A 25 2.964 0.599 5.105 1.00 0.00 H new ATOM 0 HD22 LEU A 25 4.000 1.418 3.912 1.00 0.00 H new ATOM 0 HD23 LEU A 25 3.717 2.162 5.504 1.00 0.00 H new ATOM 337 N LYS A 26 0.581 5.520 5.288 1.00 0.00 N ATOM 338 CA LYS A 26 -0.313 5.707 6.426 1.00 0.00 C ATOM 339 C LYS A 26 -1.725 6.046 5.958 1.00 0.00 C ATOM 340 O LYS A 26 -2.698 5.432 6.395 1.00 0.00 O ATOM 341 CB LYS A 26 0.215 6.817 7.337 1.00 0.00 C ATOM 342 CG LYS A 26 -0.308 6.734 8.761 1.00 0.00 C ATOM 343 CD LYS A 26 0.105 7.947 9.578 1.00 0.00 C ATOM 344 CE LYS A 26 0.016 7.670 11.071 1.00 0.00 C ATOM 345 NZ LYS A 26 0.026 8.927 11.870 1.00 0.00 N ATOM 0 H LYS A 26 1.429 6.086 5.321 1.00 0.00 H new ATOM 0 HA LYS A 26 -0.350 4.773 6.986 1.00 0.00 H new ATOM 0 HB2 LYS A 26 1.304 6.773 7.355 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -0.058 7.784 6.914 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -1.395 6.657 8.746 1.00 0.00 H new ATOM 0 HG3 LYS A 26 0.069 5.828 9.236 1.00 0.00 H new ATOM 0 HD2 LYS A 26 1.125 8.231 9.320 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -0.535 8.792 9.325 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -0.896 7.112 11.283 1.00 0.00 H new ATOM 0 HE3 LYS A 26 0.853 7.040 11.374 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -0.036 8.696 12.882 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 0.908 9.447 11.687 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -0.787 9.517 11.599 1.00 0.00 H new ATOM 359 N VAL A 27 -1.829 7.027 5.067 1.00 0.00 N ATOM 360 CA VAL A 27 -3.121 7.446 4.538 1.00 0.00 C ATOM 361 C VAL A 27 -3.727 6.366 3.649 1.00 0.00 C ATOM 362 O VAL A 27 -4.946 6.194 3.605 1.00 0.00 O ATOM 363 CB VAL A 27 -3.001 8.752 3.732 1.00 0.00 C ATOM 364 CG1 VAL A 27 -4.352 9.152 3.158 1.00 0.00 C ATOM 365 CG2 VAL A 27 -2.432 9.864 4.600 1.00 0.00 C ATOM 0 H VAL A 27 -1.033 7.547 4.696 1.00 0.00 H new ATOM 0 HA VAL A 27 -3.774 7.616 5.394 1.00 0.00 H new ATOM 0 HB VAL A 27 -2.315 8.583 2.902 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -4.247 10.077 2.592 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -4.716 8.363 2.500 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -5.062 9.303 3.971 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -2.354 10.780 4.014 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -3.090 10.034 5.452 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -1.443 9.577 4.957 1.00 0.00 H new ATOM 375 N HIS A 28 -2.868 5.639 2.941 1.00 0.00 N ATOM 376 CA HIS A 28 -3.319 4.574 2.052 1.00 0.00 C ATOM 377 C HIS A 28 -4.210 3.585 2.798 1.00 0.00 C ATOM 378 O HIS A 28 -5.417 3.526 2.566 1.00 0.00 O ATOM 379 CB HIS A 28 -2.119 3.843 1.448 1.00 0.00 C ATOM 380 CG HIS A 28 -2.488 2.589 0.717 1.00 0.00 C ATOM 381 ND1 HIS A 28 -3.066 2.590 -0.535 1.00 0.00 N ATOM 382 CD2 HIS A 28 -2.356 1.289 1.068 1.00 0.00 C ATOM 383 CE1 HIS A 28 -3.276 1.345 -0.922 1.00 0.00 C ATOM 384 NE2 HIS A 28 -2.853 0.535 0.032 1.00 0.00 N ATOM 0 H HIS A 28 -1.856 5.768 2.966 1.00 0.00 H new ATOM 0 HA HIS A 28 -3.901 5.026 1.249 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -1.602 4.515 0.763 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -1.416 3.597 2.244 1.00 0.00 H new ATOM 0 HD2 HIS A 28 -1.938 0.914 1.990 1.00 0.00 H new ATOM 0 HE1 HIS A 28 -3.718 1.041 -1.859 1.00 0.00 H new ATOM 0 HE2 HIS A 28 -2.889 -0.484 0.004 1.00 0.00 H new ATOM 392 N ILE A 29 -3.605 2.810 3.692 1.00 0.00 N ATOM 393 CA ILE A 29 -4.344 1.824 4.471 1.00 0.00 C ATOM 394 C ILE A 29 -5.425 2.489 5.316 1.00 0.00 C ATOM 395 O ILE A 29 -6.458 1.887 5.605 1.00 0.00 O ATOM 396 CB ILE A 29 -3.409 1.020 5.394 1.00 0.00 C ATOM 397 CG1 ILE A 29 -2.252 0.424 4.590 1.00 0.00 C ATOM 398 CG2 ILE A 29 -4.184 -0.076 6.109 1.00 0.00 C ATOM 399 CD1 ILE A 29 -1.151 -0.154 5.452 1.00 0.00 C ATOM 0 H ILE A 29 -2.606 2.846 3.895 1.00 0.00 H new ATOM 0 HA ILE A 29 -4.810 1.144 3.758 1.00 0.00 H new ATOM 0 HB ILE A 29 -2.996 1.694 6.144 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -2.639 -0.358 3.937 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -1.831 1.197 3.947 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -3.509 -0.635 6.757 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -4.976 0.371 6.709 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -4.622 -0.751 5.374 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -0.365 -0.559 4.815 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -0.737 0.629 6.087 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -1.557 -0.950 6.076 1.00 0.00 H new ATOM 411 N GLU A 30 -5.179 3.736 5.708 1.00 0.00 N ATOM 412 CA GLU A 30 -6.133 4.483 6.519 1.00 0.00 C ATOM 413 C GLU A 30 -7.416 4.754 5.738 1.00 0.00 C ATOM 414 O GLU A 30 -8.438 5.128 6.314 1.00 0.00 O ATOM 415 CB GLU A 30 -5.517 5.804 6.984 1.00 0.00 C ATOM 416 CG GLU A 30 -4.790 5.701 8.314 1.00 0.00 C ATOM 417 CD GLU A 30 -5.658 5.115 9.410 1.00 0.00 C ATOM 418 OE1 GLU A 30 -6.522 5.848 9.937 1.00 0.00 O ATOM 419 OE2 GLU A 30 -5.474 3.926 9.742 1.00 0.00 O ATOM 0 H GLU A 30 -4.328 4.249 5.477 1.00 0.00 H new ATOM 0 HA GLU A 30 -6.380 3.879 7.392 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -4.819 6.157 6.225 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -6.304 6.553 7.067 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -3.901 5.083 8.191 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -4.450 6.692 8.616 1.00 0.00 H new ATOM 426 N ARG A 31 -7.354 4.564 4.425 1.00 0.00 N ATOM 427 CA ARG A 31 -8.509 4.790 3.564 1.00 0.00 C ATOM 428 C ARG A 31 -8.729 3.606 2.628 1.00 0.00 C ATOM 429 O ARG A 31 -9.755 2.928 2.698 1.00 0.00 O ATOM 430 CB ARG A 31 -8.321 6.071 2.748 1.00 0.00 C ATOM 431 CG ARG A 31 -8.112 7.311 3.601 1.00 0.00 C ATOM 432 CD ARG A 31 -7.855 8.540 2.744 1.00 0.00 C ATOM 433 NE ARG A 31 -9.064 8.996 2.063 1.00 0.00 N ATOM 434 CZ ARG A 31 -9.483 8.504 0.902 1.00 0.00 C ATOM 435 NH1 ARG A 31 -8.795 7.546 0.297 1.00 0.00 N ATOM 436 NH2 ARG A 31 -10.594 8.969 0.345 1.00 0.00 N ATOM 0 H ARG A 31 -6.516 4.254 3.933 1.00 0.00 H new ATOM 0 HA ARG A 31 -9.388 4.898 4.199 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -7.464 5.947 2.086 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -9.195 6.220 2.114 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -8.991 7.478 4.224 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -7.269 7.153 4.274 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -7.467 9.343 3.370 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -7.087 8.312 2.005 1.00 0.00 H new ATOM 0 HE ARG A 31 -9.617 9.732 2.503 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -7.941 7.185 0.723 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -9.119 7.170 -0.594 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -11.127 9.705 0.808 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -10.915 8.591 -0.546 1.00 0.00 H new ATOM 450 N VAL A 32 -7.760 3.363 1.751 1.00 0.00 N ATOM 451 CA VAL A 32 -7.848 2.260 0.801 1.00 0.00 C ATOM 452 C VAL A 32 -8.400 1.004 1.466 1.00 0.00 C ATOM 453 O VAL A 32 -8.950 0.126 0.801 1.00 0.00 O ATOM 454 CB VAL A 32 -6.473 1.940 0.185 1.00 0.00 C ATOM 455 CG1 VAL A 32 -5.594 1.212 1.190 1.00 0.00 C ATOM 456 CG2 VAL A 32 -6.638 1.118 -1.085 1.00 0.00 C ATOM 0 H VAL A 32 -6.905 3.915 1.679 1.00 0.00 H new ATOM 0 HA VAL A 32 -8.528 2.577 0.010 1.00 0.00 H new ATOM 0 HB VAL A 32 -5.984 2.878 -0.077 1.00 0.00 H new ATOM 0 HG11 VAL A 32 -4.627 0.994 0.737 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -5.450 1.840 2.069 1.00 0.00 H new ATOM 0 HG13 VAL A 32 -6.075 0.279 1.485 1.00 0.00 H new ATOM 0 HG21 VAL A 32 -5.657 0.901 -1.508 1.00 0.00 H new ATOM 0 HG22 VAL A 32 -7.147 0.183 -0.850 1.00 0.00 H new ATOM 0 HG23 VAL A 32 -7.228 1.681 -1.808 1.00 0.00 H new ATOM 466 N HIS A 33 -8.249 0.924 2.785 1.00 0.00 N ATOM 467 CA HIS A 33 -8.733 -0.225 3.541 1.00 0.00 C ATOM 468 C HIS A 33 -9.515 0.225 4.772 1.00 0.00 C ATOM 469 O HIS A 33 -8.986 0.246 5.884 1.00 0.00 O ATOM 470 CB HIS A 33 -7.563 -1.114 3.963 1.00 0.00 C ATOM 471 CG HIS A 33 -6.664 -1.499 2.829 1.00 0.00 C ATOM 472 ND1 HIS A 33 -7.136 -1.891 1.594 1.00 0.00 N ATOM 473 CD2 HIS A 33 -5.314 -1.548 2.747 1.00 0.00 C ATOM 474 CE1 HIS A 33 -6.115 -2.167 0.803 1.00 0.00 C ATOM 475 NE2 HIS A 33 -4.998 -1.966 1.478 1.00 0.00 N ATOM 0 H HIS A 33 -7.796 1.641 3.351 1.00 0.00 H new ATOM 0 HA HIS A 33 -9.401 -0.797 2.897 1.00 0.00 H new ATOM 0 HB2 HIS A 33 -6.977 -0.593 4.720 1.00 0.00 H new ATOM 0 HB3 HIS A 33 -7.954 -2.018 4.429 1.00 0.00 H new ATOM 0 HD2 HIS A 33 -4.615 -1.304 3.533 1.00 0.00 H new ATOM 0 HE1 HIS A 33 -6.182 -2.501 -0.222 1.00 0.00 H new ATOM 0 HE2 HIS A 33 -4.054 -2.100 1.116 1.00 0.00 H new