USER MOD reduce.3.24.130724 H: found=0, std=0, add=242, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 238 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 16 CYS SG : rot 169:sc= 0.9 USER MOD Set 1.2: A 19 CYS SG : rot 85:sc= 0.617 USER MOD Set 1.3: A 23 TYR OH : rot 165:sc= -3! USER MOD Set 1.4: A 32 HIS : no HE2:sc= -8.86! C(o=-16!,f=-10!) USER MOD Set 1.5: A 38 HIS : no HD1:sc= -5.68! C(o=-16!,f=-10!) USER MOD Single : A 17 THR OG1 : rot -19:sc= 0.305 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 36 LYS NZ :NH3+ -168:sc= 0 (180deg=-0.0607) USER MOD Single : A 37 GLN : amide:sc= 0 X(o=0,f=-0.032) USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 142 N PRO A 14 0.632 13.012 0.434 1.00 0.00 N ATOM 143 CA PRO A 14 1.061 11.611 0.402 1.00 0.00 C ATOM 144 C PRO A 14 0.843 10.906 1.737 1.00 0.00 C ATOM 145 O PRO A 14 1.702 10.945 2.617 1.00 0.00 O ATOM 146 CB PRO A 14 2.556 11.705 0.085 1.00 0.00 C ATOM 147 CG PRO A 14 2.963 13.051 0.576 1.00 0.00 C ATOM 148 CD PRO A 14 1.770 13.944 0.373 1.00 0.00 C ATOM 0 HA PRO A 14 0.493 11.028 -0.323 1.00 0.00 H new ATOM 0 HB2 PRO A 14 3.117 10.915 0.584 1.00 0.00 H new ATOM 0 HB3 PRO A 14 2.741 11.601 -0.984 1.00 0.00 H new ATOM 0 HG2 PRO A 14 3.248 13.013 1.627 1.00 0.00 H new ATOM 0 HG3 PRO A 14 3.827 13.423 0.025 1.00 0.00 H new ATOM 0 HD2 PRO A 14 1.705 14.709 1.146 1.00 0.00 H new ATOM 0 HD3 PRO A 14 1.814 14.462 -0.585 1.00 0.00 H new ATOM 156 N GLU A 15 -0.312 10.263 1.879 1.00 0.00 N ATOM 157 CA GLU A 15 -0.642 9.550 3.108 1.00 0.00 C ATOM 158 C GLU A 15 -1.375 8.247 2.801 1.00 0.00 C ATOM 159 O GLU A 15 -1.911 8.066 1.708 1.00 0.00 O ATOM 160 CB GLU A 15 -1.501 10.430 4.018 1.00 0.00 C ATOM 161 CG GLU A 15 -2.944 10.554 3.559 1.00 0.00 C ATOM 162 CD GLU A 15 -3.568 11.880 3.948 1.00 0.00 C ATOM 163 OE1 GLU A 15 -2.827 12.881 4.040 1.00 0.00 O ATOM 164 OE2 GLU A 15 -4.798 11.917 4.161 1.00 0.00 O ATOM 0 H GLU A 15 -1.034 10.221 1.160 1.00 0.00 H new ATOM 0 HA GLU A 15 0.289 9.310 3.621 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -1.484 10.020 5.028 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -1.058 11.425 4.070 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -2.988 10.440 2.476 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -3.529 9.741 3.989 1.00 0.00 H new ATOM 171 N CYS A 16 -1.393 7.342 3.774 1.00 0.00 N ATOM 172 CA CYS A 16 -2.058 6.056 3.609 1.00 0.00 C ATOM 173 C CYS A 16 -3.135 5.861 4.672 1.00 0.00 C ATOM 174 O CYS A 16 -2.901 5.227 5.702 1.00 0.00 O ATOM 175 CB CYS A 16 -1.038 4.917 3.687 1.00 0.00 C ATOM 176 SG CYS A 16 -1.484 3.452 2.700 1.00 0.00 S ATOM 0 H CYS A 16 -0.954 7.476 4.685 1.00 0.00 H new ATOM 0 HA CYS A 16 -2.533 6.044 2.628 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -0.069 5.287 3.351 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -0.921 4.618 4.729 1.00 0.00 H new ATOM 0 HG CYS A 16 -0.467 2.645 2.637 1.00 0.00 H new ATOM 181 N THR A 17 -4.319 6.410 4.415 1.00 0.00 N ATOM 182 CA THR A 17 -5.432 6.298 5.349 1.00 0.00 C ATOM 183 C THR A 17 -5.699 4.842 5.714 1.00 0.00 C ATOM 184 O THR A 17 -6.385 4.554 6.696 1.00 0.00 O ATOM 185 CB THR A 17 -6.718 6.913 4.765 1.00 0.00 C ATOM 186 OG1 THR A 17 -7.807 6.729 5.677 1.00 0.00 O ATOM 187 CG2 THR A 17 -7.061 6.280 3.425 1.00 0.00 C ATOM 0 H THR A 17 -4.531 6.937 3.568 1.00 0.00 H new ATOM 0 HA THR A 17 -5.149 6.848 6.246 1.00 0.00 H new ATOM 0 HB THR A 17 -6.548 7.979 4.613 1.00 0.00 H new ATOM 0 HG1 THR A 17 -7.589 6.010 6.306 1.00 0.00 H new ATOM 0 HG21 THR A 17 -7.973 6.730 3.033 1.00 0.00 H new ATOM 0 HG22 THR A 17 -6.243 6.446 2.724 1.00 0.00 H new ATOM 0 HG23 THR A 17 -7.213 5.209 3.557 1.00 0.00 H new ATOM 195 N LEU A 18 -5.152 3.928 4.921 1.00 0.00 N ATOM 196 CA LEU A 18 -5.330 2.500 5.162 1.00 0.00 C ATOM 197 C LEU A 18 -4.359 2.003 6.227 1.00 0.00 C ATOM 198 O LEU A 18 -4.745 1.280 7.146 1.00 0.00 O ATOM 199 CB LEU A 18 -5.128 1.715 3.865 1.00 0.00 C ATOM 200 CG LEU A 18 -4.854 0.219 4.022 1.00 0.00 C ATOM 201 CD1 LEU A 18 -6.134 -0.524 4.372 1.00 0.00 C ATOM 202 CD2 LEU A 18 -4.237 -0.346 2.751 1.00 0.00 C ATOM 0 H LEU A 18 -4.581 4.150 4.105 1.00 0.00 H new ATOM 0 HA LEU A 18 -6.347 2.341 5.521 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -6.017 1.838 3.247 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -4.296 2.161 3.320 1.00 0.00 H new ATOM 0 HG LEU A 18 -4.145 0.082 4.838 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -5.920 -1.587 4.480 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -6.534 -0.138 5.309 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -6.867 -0.380 3.578 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -4.049 -1.412 2.881 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -4.922 -0.197 1.917 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -3.297 0.166 2.544 1.00 0.00 H new ATOM 214 N CYS A 19 -3.096 2.396 6.099 1.00 0.00 N ATOM 215 CA CYS A 19 -2.068 1.992 7.052 1.00 0.00 C ATOM 216 C CYS A 19 -1.742 3.130 8.015 1.00 0.00 C ATOM 217 O CYS A 19 -0.820 3.028 8.823 1.00 0.00 O ATOM 218 CB CYS A 19 -0.802 1.556 6.312 1.00 0.00 C ATOM 219 SG CYS A 19 -1.119 0.595 4.797 1.00 0.00 S ATOM 0 H CYS A 19 -2.759 2.994 5.344 1.00 0.00 H new ATOM 0 HA CYS A 19 -2.452 1.151 7.629 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -0.222 2.442 6.053 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -0.188 0.959 6.986 1.00 0.00 H new ATOM 0 HG CYS A 19 -1.326 1.407 3.803 1.00 0.00 H new ATOM 224 N GLY A 20 -2.506 4.214 7.922 1.00 0.00 N ATOM 225 CA GLY A 20 -2.282 5.355 8.790 1.00 0.00 C ATOM 226 C GLY A 20 -0.848 5.844 8.748 1.00 0.00 C ATOM 227 O GLY A 20 -0.358 6.437 9.709 1.00 0.00 O ATOM 0 H GLY A 20 -3.276 4.322 7.261 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -2.948 6.167 8.497 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -2.540 5.085 9.814 1.00 0.00 H new ATOM 231 N VAL A 21 -0.172 5.594 7.631 1.00 0.00 N ATOM 232 CA VAL A 21 1.215 6.012 7.468 1.00 0.00 C ATOM 233 C VAL A 21 1.323 7.196 6.513 1.00 0.00 C ATOM 234 O VAL A 21 1.092 7.062 5.311 1.00 0.00 O ATOM 235 CB VAL A 21 2.091 4.860 6.940 1.00 0.00 C ATOM 236 CG1 VAL A 21 3.548 5.288 6.863 1.00 0.00 C ATOM 237 CG2 VAL A 21 1.935 3.628 7.819 1.00 0.00 C ATOM 0 H VAL A 21 -0.562 5.104 6.826 1.00 0.00 H new ATOM 0 HA VAL A 21 1.574 6.309 8.454 1.00 0.00 H new ATOM 0 HB VAL A 21 1.759 4.606 5.933 1.00 0.00 H new ATOM 0 HG11 VAL A 21 4.151 4.461 6.488 1.00 0.00 H new ATOM 0 HG12 VAL A 21 3.642 6.140 6.190 1.00 0.00 H new ATOM 0 HG13 VAL A 21 3.897 5.570 7.856 1.00 0.00 H new ATOM 0 HG21 VAL A 21 2.560 2.823 7.432 1.00 0.00 H new ATOM 0 HG22 VAL A 21 2.240 3.867 8.838 1.00 0.00 H new ATOM 0 HG23 VAL A 21 0.893 3.310 7.818 1.00 0.00 H new ATOM 247 N LYS A 22 1.677 8.356 7.056 1.00 0.00 N ATOM 248 CA LYS A 22 1.818 9.565 6.253 1.00 0.00 C ATOM 249 C LYS A 22 3.245 9.711 5.735 1.00 0.00 C ATOM 250 O LYS A 22 4.150 10.093 6.478 1.00 0.00 O ATOM 251 CB LYS A 22 1.436 10.797 7.077 1.00 0.00 C ATOM 252 CG LYS A 22 1.711 12.112 6.369 1.00 0.00 C ATOM 253 CD LYS A 22 1.800 13.267 7.353 1.00 0.00 C ATOM 254 CE LYS A 22 1.671 14.609 6.650 1.00 0.00 C ATOM 255 NZ LYS A 22 2.956 15.040 6.034 1.00 0.00 N ATOM 0 H LYS A 22 1.872 8.484 8.049 1.00 0.00 H new ATOM 0 HA LYS A 22 1.146 9.483 5.399 1.00 0.00 H new ATOM 0 HB2 LYS A 22 0.376 10.743 7.326 1.00 0.00 H new ATOM 0 HB3 LYS A 22 1.986 10.779 8.018 1.00 0.00 H new ATOM 0 HG2 LYS A 22 2.643 12.037 5.809 1.00 0.00 H new ATOM 0 HG3 LYS A 22 0.920 12.309 5.646 1.00 0.00 H new ATOM 0 HD2 LYS A 22 1.014 13.170 8.102 1.00 0.00 H new ATOM 0 HD3 LYS A 22 2.752 13.223 7.883 1.00 0.00 H new ATOM 0 HE2 LYS A 22 0.903 14.542 5.879 1.00 0.00 H new ATOM 0 HE3 LYS A 22 1.340 15.363 7.365 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 2.825 15.959 5.565 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 3.683 15.129 6.773 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 3.259 14.334 5.333 1.00 0.00 H new ATOM 269 N TYR A 23 3.440 9.404 4.457 1.00 0.00 N ATOM 270 CA TYR A 23 4.757 9.500 3.840 1.00 0.00 C ATOM 271 C TYR A 23 5.321 10.911 3.976 1.00 0.00 C ATOM 272 O TYR A 23 4.601 11.897 3.818 1.00 0.00 O ATOM 273 CB TYR A 23 4.682 9.109 2.363 1.00 0.00 C ATOM 274 CG TYR A 23 3.646 8.046 2.071 1.00 0.00 C ATOM 275 CD1 TYR A 23 3.463 6.971 2.932 1.00 0.00 C ATOM 276 CD2 TYR A 23 2.852 8.117 0.933 1.00 0.00 C ATOM 277 CE1 TYR A 23 2.519 5.998 2.668 1.00 0.00 C ATOM 278 CE2 TYR A 23 1.904 7.149 0.662 1.00 0.00 C ATOM 279 CZ TYR A 23 1.742 6.091 1.533 1.00 0.00 C ATOM 280 OH TYR A 23 0.800 5.124 1.266 1.00 0.00 O ATOM 0 H TYR A 23 2.702 9.086 3.828 1.00 0.00 H new ATOM 0 HA TYR A 23 5.423 8.810 4.358 1.00 0.00 H new ATOM 0 HB2 TYR A 23 4.457 9.996 1.772 1.00 0.00 H new ATOM 0 HB3 TYR A 23 5.659 8.751 2.040 1.00 0.00 H new ATOM 0 HD1 TYR A 23 4.069 6.895 3.823 1.00 0.00 H new ATOM 0 HD2 TYR A 23 2.978 8.943 0.249 1.00 0.00 H new ATOM 0 HE1 TYR A 23 2.390 5.168 3.347 1.00 0.00 H new ATOM 0 HE2 TYR A 23 1.294 7.220 -0.226 1.00 0.00 H new ATOM 0 HH TYR A 23 0.184 5.449 0.577 1.00 0.00 H new ATOM 290 N SER A 24 6.615 10.999 4.268 1.00 0.00 N ATOM 291 CA SER A 24 7.277 12.289 4.428 1.00 0.00 C ATOM 292 C SER A 24 7.609 12.901 3.071 1.00 0.00 C ATOM 293 O SER A 24 7.788 12.189 2.083 1.00 0.00 O ATOM 294 CB SER A 24 8.554 12.131 5.255 1.00 0.00 C ATOM 295 OG SER A 24 9.106 13.393 5.587 1.00 0.00 O ATOM 0 H SER A 24 7.226 10.193 4.399 1.00 0.00 H new ATOM 0 HA SER A 24 6.594 12.958 4.951 1.00 0.00 H new ATOM 0 HB2 SER A 24 8.334 11.576 6.167 1.00 0.00 H new ATOM 0 HB3 SER A 24 9.284 11.547 4.694 1.00 0.00 H new ATOM 0 HG SER A 24 9.920 13.265 6.117 1.00 0.00 H new ATOM 301 N ALA A 25 7.689 14.227 3.030 1.00 0.00 N ATOM 302 CA ALA A 25 8.001 14.936 1.796 1.00 0.00 C ATOM 303 C ALA A 25 8.974 14.138 0.935 1.00 0.00 C ATOM 304 O ALA A 25 8.920 14.194 -0.294 1.00 0.00 O ATOM 305 CB ALA A 25 8.575 16.311 2.108 1.00 0.00 C ATOM 0 H ALA A 25 7.542 14.832 3.838 1.00 0.00 H new ATOM 0 HA ALA A 25 7.076 15.059 1.233 1.00 0.00 H new ATOM 0 HB1 ALA A 25 8.804 16.830 1.177 1.00 0.00 H new ATOM 0 HB2 ALA A 25 7.846 16.889 2.676 1.00 0.00 H new ATOM 0 HB3 ALA A 25 9.487 16.200 2.695 1.00 0.00 H new ATOM 311 N ARG A 26 9.862 13.395 1.587 1.00 0.00 N ATOM 312 CA ARG A 26 10.848 12.586 0.880 1.00 0.00 C ATOM 313 C ARG A 26 10.215 11.307 0.339 1.00 0.00 C ATOM 314 O ARG A 26 10.298 11.018 -0.855 1.00 0.00 O ATOM 315 CB ARG A 26 12.013 12.238 1.808 1.00 0.00 C ATOM 316 CG ARG A 26 13.064 11.351 1.160 1.00 0.00 C ATOM 317 CD ARG A 26 14.041 10.804 2.188 1.00 0.00 C ATOM 318 NE ARG A 26 13.501 9.646 2.895 1.00 0.00 N ATOM 319 CZ ARG A 26 14.110 9.060 3.920 1.00 0.00 C ATOM 320 NH1 ARG A 26 15.274 9.521 4.355 1.00 0.00 N ATOM 321 NH2 ARG A 26 13.555 8.010 4.511 1.00 0.00 N ATOM 0 H ARG A 26 9.919 13.336 2.604 1.00 0.00 H new ATOM 0 HA ARG A 26 11.224 13.169 0.039 1.00 0.00 H new ATOM 0 HB2 ARG A 26 12.486 13.160 2.145 1.00 0.00 H new ATOM 0 HB3 ARG A 26 11.623 11.737 2.694 1.00 0.00 H new ATOM 0 HG2 ARG A 26 12.576 10.524 0.644 1.00 0.00 H new ATOM 0 HG3 ARG A 26 13.608 11.920 0.406 1.00 0.00 H new ATOM 0 HD2 ARG A 26 14.970 10.525 1.692 1.00 0.00 H new ATOM 0 HD3 ARG A 26 14.286 11.586 2.907 1.00 0.00 H new ATOM 0 HE ARG A 26 12.607 9.266 2.585 1.00 0.00 H new ATOM 0 HH11 ARG A 26 15.704 10.328 3.903 1.00 0.00 H new ATOM 0 HH12 ARG A 26 15.739 9.069 5.142 1.00 0.00 H new ATOM 0 HH21 ARG A 26 12.660 7.652 4.179 1.00 0.00 H new ATOM 0 HH22 ARG A 26 14.024 7.561 5.298 1.00 0.00 H new ATOM 335 N LEU A 27 9.583 10.546 1.225 1.00 0.00 N ATOM 336 CA LEU A 27 8.936 9.297 0.837 1.00 0.00 C ATOM 337 C LEU A 27 7.846 9.548 -0.199 1.00 0.00 C ATOM 338 O LEU A 27 7.372 10.673 -0.356 1.00 0.00 O ATOM 339 CB LEU A 27 8.340 8.606 2.065 1.00 0.00 C ATOM 340 CG LEU A 27 7.734 7.222 1.828 1.00 0.00 C ATOM 341 CD1 LEU A 27 8.787 6.263 1.294 1.00 0.00 C ATOM 342 CD2 LEU A 27 7.120 6.682 3.111 1.00 0.00 C ATOM 0 H LEU A 27 9.504 10.771 2.217 1.00 0.00 H new ATOM 0 HA LEU A 27 9.691 8.648 0.393 1.00 0.00 H new ATOM 0 HB2 LEU A 27 9.121 8.514 2.820 1.00 0.00 H new ATOM 0 HB3 LEU A 27 7.568 9.252 2.482 1.00 0.00 H new ATOM 0 HG LEU A 27 6.945 7.315 1.082 1.00 0.00 H new ATOM 0 HD11 LEU A 27 8.338 5.283 1.131 1.00 0.00 H new ATOM 0 HD12 LEU A 27 9.180 6.643 0.351 1.00 0.00 H new ATOM 0 HD13 LEU A 27 9.598 6.175 2.016 1.00 0.00 H new ATOM 0 HD21 LEU A 27 6.694 5.697 2.924 1.00 0.00 H new ATOM 0 HD22 LEU A 27 7.890 6.604 3.878 1.00 0.00 H new ATOM 0 HD23 LEU A 27 6.336 7.358 3.452 1.00 0.00 H new ATOM 354 N SER A 28 7.451 8.491 -0.902 1.00 0.00 N ATOM 355 CA SER A 28 6.416 8.597 -1.925 1.00 0.00 C ATOM 356 C SER A 28 5.379 7.490 -1.765 1.00 0.00 C ATOM 357 O SER A 28 5.565 6.559 -0.982 1.00 0.00 O ATOM 358 CB SER A 28 7.040 8.529 -3.320 1.00 0.00 C ATOM 359 OG SER A 28 7.751 9.717 -3.620 1.00 0.00 O ATOM 0 H SER A 28 7.831 7.552 -0.782 1.00 0.00 H new ATOM 0 HA SER A 28 5.917 9.559 -1.804 1.00 0.00 H new ATOM 0 HB2 SER A 28 7.713 7.674 -3.379 1.00 0.00 H new ATOM 0 HB3 SER A 28 6.259 8.372 -4.064 1.00 0.00 H new ATOM 0 HG SER A 28 8.141 9.647 -4.516 1.00 0.00 H new ATOM 365 N ILE A 29 4.285 7.601 -2.512 1.00 0.00 N ATOM 366 CA ILE A 29 3.218 6.610 -2.454 1.00 0.00 C ATOM 367 C ILE A 29 3.730 5.227 -2.842 1.00 0.00 C ATOM 368 O ILE A 29 3.272 4.213 -2.314 1.00 0.00 O ATOM 369 CB ILE A 29 2.047 6.989 -3.380 1.00 0.00 C ATOM 370 CG1 ILE A 29 1.074 5.815 -3.514 1.00 0.00 C ATOM 371 CG2 ILE A 29 2.567 7.412 -4.745 1.00 0.00 C ATOM 372 CD1 ILE A 29 0.379 5.456 -2.220 1.00 0.00 C ATOM 0 H ILE A 29 4.115 8.367 -3.164 1.00 0.00 H new ATOM 0 HA ILE A 29 2.864 6.588 -1.423 1.00 0.00 H new ATOM 0 HB ILE A 29 1.512 7.831 -2.940 1.00 0.00 H new ATOM 0 HG12 ILE A 29 0.323 6.060 -4.265 1.00 0.00 H new ATOM 0 HG13 ILE A 29 1.617 4.943 -3.879 1.00 0.00 H new ATOM 0 HG21 ILE A 29 1.728 7.677 -5.388 1.00 0.00 H new ATOM 0 HG22 ILE A 29 3.224 8.274 -4.633 1.00 0.00 H new ATOM 0 HG23 ILE A 29 3.122 6.589 -5.194 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -0.295 4.616 -2.390 1.00 0.00 H new ATOM 0 HD12 ILE A 29 1.122 5.179 -1.472 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -0.192 6.313 -1.864 1.00 0.00 H new ATOM 384 N ARG A 30 4.685 5.193 -3.766 1.00 0.00 N ATOM 385 CA ARG A 30 5.261 3.934 -4.224 1.00 0.00 C ATOM 386 C ARG A 30 6.134 3.309 -3.139 1.00 0.00 C ATOM 387 O ARG A 30 5.821 2.239 -2.618 1.00 0.00 O ATOM 388 CB ARG A 30 6.086 4.158 -5.492 1.00 0.00 C ATOM 389 CG ARG A 30 5.246 4.275 -6.753 1.00 0.00 C ATOM 390 CD ARG A 30 6.039 4.892 -7.895 1.00 0.00 C ATOM 391 NE ARG A 30 6.023 6.352 -7.846 1.00 0.00 N ATOM 392 CZ ARG A 30 6.881 7.118 -8.511 1.00 0.00 C ATOM 393 NH1 ARG A 30 7.816 6.567 -9.272 1.00 0.00 N ATOM 394 NH2 ARG A 30 6.803 8.439 -8.416 1.00 0.00 N ATOM 0 H ARG A 30 5.076 6.023 -4.212 1.00 0.00 H new ATOM 0 HA ARG A 30 4.443 3.249 -4.447 1.00 0.00 H new ATOM 0 HB2 ARG A 30 6.678 5.066 -5.374 1.00 0.00 H new ATOM 0 HB3 ARG A 30 6.788 3.333 -5.609 1.00 0.00 H new ATOM 0 HG2 ARG A 30 4.890 3.288 -7.047 1.00 0.00 H new ATOM 0 HG3 ARG A 30 4.365 4.884 -6.550 1.00 0.00 H new ATOM 0 HD2 ARG A 30 7.069 4.539 -7.853 1.00 0.00 H new ATOM 0 HD3 ARG A 30 5.626 4.557 -8.846 1.00 0.00 H new ATOM 0 HE ARG A 30 5.315 6.808 -7.270 1.00 0.00 H new ATOM 0 HH11 ARG A 30 7.878 5.552 -9.349 1.00 0.00 H new ATOM 0 HH12 ARG A 30 8.473 7.158 -9.781 1.00 0.00 H new ATOM 0 HH21 ARG A 30 6.084 8.867 -7.832 1.00 0.00 H new ATOM 0 HH22 ARG A 30 7.462 9.027 -8.927 1.00 0.00 H new ATOM 408 N ASP A 31 7.228 3.984 -2.806 1.00 0.00 N ATOM 409 CA ASP A 31 8.146 3.496 -1.784 1.00 0.00 C ATOM 410 C ASP A 31 7.382 2.862 -0.625 1.00 0.00 C ATOM 411 O ASP A 31 7.901 1.988 0.070 1.00 0.00 O ATOM 412 CB ASP A 31 9.023 4.637 -1.268 1.00 0.00 C ATOM 413 CG ASP A 31 10.109 5.023 -2.253 1.00 0.00 C ATOM 414 OD1 ASP A 31 9.901 4.833 -3.469 1.00 0.00 O ATOM 415 OD2 ASP A 31 11.168 5.515 -1.808 1.00 0.00 O ATOM 0 H ASP A 31 7.501 4.871 -3.229 1.00 0.00 H new ATOM 0 HA ASP A 31 8.782 2.735 -2.236 1.00 0.00 H new ATOM 0 HB2 ASP A 31 8.399 5.506 -1.061 1.00 0.00 H new ATOM 0 HB3 ASP A 31 9.481 4.341 -0.324 1.00 0.00 H new ATOM 420 N HIS A 32 6.146 3.309 -0.423 1.00 0.00 N ATOM 421 CA HIS A 32 5.311 2.785 0.651 1.00 0.00 C ATOM 422 C HIS A 32 4.662 1.466 0.243 1.00 0.00 C ATOM 423 O HIS A 32 5.011 0.405 0.762 1.00 0.00 O ATOM 424 CB HIS A 32 4.232 3.802 1.028 1.00 0.00 C ATOM 425 CG HIS A 32 3.319 3.330 2.118 1.00 0.00 C ATOM 426 ND1 HIS A 32 3.717 3.208 3.433 1.00 0.00 N ATOM 427 CD2 HIS A 32 2.020 2.951 2.083 1.00 0.00 C ATOM 428 CE1 HIS A 32 2.703 2.773 4.159 1.00 0.00 C ATOM 429 NE2 HIS A 32 1.661 2.609 3.363 1.00 0.00 N ATOM 0 H HIS A 32 5.702 4.032 -0.989 1.00 0.00 H new ATOM 0 HA HIS A 32 5.948 2.603 1.516 1.00 0.00 H new ATOM 0 HB2 HIS A 32 4.712 4.729 1.343 1.00 0.00 H new ATOM 0 HB3 HIS A 32 3.639 4.035 0.144 1.00 0.00 H new ATOM 0 HD1 HIS A 32 4.649 3.421 3.789 1.00 0.00 H new ATOM 0 HD2 HIS A 32 1.384 2.923 1.210 1.00 0.00 H new ATOM 0 HE1 HIS A 32 2.722 2.584 5.222 1.00 0.00 H new ATOM 437 N ILE A 33 3.718 1.540 -0.689 1.00 0.00 N ATOM 438 CA ILE A 33 3.022 0.352 -1.167 1.00 0.00 C ATOM 439 C ILE A 33 4.009 -0.741 -1.563 1.00 0.00 C ATOM 440 O ILE A 33 3.661 -1.922 -1.604 1.00 0.00 O ATOM 441 CB ILE A 33 2.121 0.674 -2.373 1.00 0.00 C ATOM 442 CG1 ILE A 33 2.965 1.159 -3.554 1.00 0.00 C ATOM 443 CG2 ILE A 33 1.082 1.719 -1.994 1.00 0.00 C ATOM 444 CD1 ILE A 33 2.148 1.775 -4.668 1.00 0.00 C ATOM 0 H ILE A 33 3.418 2.410 -1.128 1.00 0.00 H new ATOM 0 HA ILE A 33 2.401 -0.002 -0.344 1.00 0.00 H new ATOM 0 HB ILE A 33 1.601 -0.236 -2.672 1.00 0.00 H new ATOM 0 HG12 ILE A 33 3.688 1.892 -3.197 1.00 0.00 H new ATOM 0 HG13 ILE A 33 3.534 0.319 -3.953 1.00 0.00 H new ATOM 0 HG21 ILE A 33 0.453 1.936 -2.857 1.00 0.00 H new ATOM 0 HG22 ILE A 33 0.464 1.339 -1.181 1.00 0.00 H new ATOM 0 HG23 ILE A 33 1.584 2.631 -1.673 1.00 0.00 H new ATOM 0 HD11 ILE A 33 2.811 2.096 -5.471 1.00 0.00 H new ATOM 0 HD12 ILE A 33 1.443 1.038 -5.053 1.00 0.00 H new ATOM 0 HD13 ILE A 33 1.600 2.636 -4.284 1.00 0.00 H new ATOM 456 N PHE A 34 5.243 -0.341 -1.850 1.00 0.00 N ATOM 457 CA PHE A 34 6.282 -1.287 -2.242 1.00 0.00 C ATOM 458 C PHE A 34 7.045 -1.792 -1.021 1.00 0.00 C ATOM 459 O PHE A 34 8.158 -2.303 -1.139 1.00 0.00 O ATOM 460 CB PHE A 34 7.252 -0.632 -3.228 1.00 0.00 C ATOM 461 CG PHE A 34 6.770 -0.661 -4.650 1.00 0.00 C ATOM 462 CD1 PHE A 34 6.862 -1.820 -5.404 1.00 0.00 C ATOM 463 CD2 PHE A 34 6.225 0.471 -5.234 1.00 0.00 C ATOM 464 CE1 PHE A 34 6.421 -1.849 -6.713 1.00 0.00 C ATOM 465 CE2 PHE A 34 5.781 0.448 -6.543 1.00 0.00 C ATOM 466 CZ PHE A 34 5.878 -0.714 -7.283 1.00 0.00 C ATOM 0 H PHE A 34 5.548 0.632 -1.819 1.00 0.00 H new ATOM 0 HA PHE A 34 5.801 -2.137 -2.726 1.00 0.00 H new ATOM 0 HB2 PHE A 34 7.417 0.403 -2.930 1.00 0.00 H new ATOM 0 HB3 PHE A 34 8.215 -1.138 -3.169 1.00 0.00 H new ATOM 0 HD1 PHE A 34 7.283 -2.711 -4.963 1.00 0.00 H new ATOM 0 HD2 PHE A 34 6.146 1.382 -4.660 1.00 0.00 H new ATOM 0 HE1 PHE A 34 6.501 -2.758 -7.290 1.00 0.00 H new ATOM 0 HE2 PHE A 34 5.359 1.338 -6.986 1.00 0.00 H new ATOM 0 HZ PHE A 34 5.530 -0.735 -8.305 1.00 0.00 H new ATOM 476 N SER A 35 6.437 -1.645 0.152 1.00 0.00 N ATOM 477 CA SER A 35 7.060 -2.083 1.396 1.00 0.00 C ATOM 478 C SER A 35 6.103 -2.952 2.206 1.00 0.00 C ATOM 479 O SER A 35 4.888 -2.759 2.170 1.00 0.00 O ATOM 480 CB SER A 35 7.495 -0.873 2.226 1.00 0.00 C ATOM 481 OG SER A 35 8.634 -1.177 3.012 1.00 0.00 O ATOM 0 H SER A 35 5.514 -1.226 0.267 1.00 0.00 H new ATOM 0 HA SER A 35 7.938 -2.677 1.145 1.00 0.00 H new ATOM 0 HB2 SER A 35 7.718 -0.036 1.565 1.00 0.00 H new ATOM 0 HB3 SER A 35 6.676 -0.558 2.873 1.00 0.00 H new ATOM 0 HG SER A 35 8.893 -0.387 3.532 1.00 0.00 H new ATOM 487 N LYS A 36 6.661 -3.912 2.937 1.00 0.00 N ATOM 488 CA LYS A 36 5.860 -4.812 3.758 1.00 0.00 C ATOM 489 C LYS A 36 4.862 -4.031 4.607 1.00 0.00 C ATOM 490 O LYS A 36 3.695 -4.408 4.712 1.00 0.00 O ATOM 491 CB LYS A 36 6.765 -5.653 4.661 1.00 0.00 C ATOM 492 CG LYS A 36 6.143 -6.971 5.089 1.00 0.00 C ATOM 493 CD LYS A 36 6.672 -7.425 6.439 1.00 0.00 C ATOM 494 CE LYS A 36 8.059 -8.036 6.317 1.00 0.00 C ATOM 495 NZ LYS A 36 8.014 -9.398 5.715 1.00 0.00 N ATOM 0 H LYS A 36 7.665 -4.086 2.977 1.00 0.00 H new ATOM 0 HA LYS A 36 5.305 -5.473 3.092 1.00 0.00 H new ATOM 0 HB2 LYS A 36 7.699 -5.855 4.138 1.00 0.00 H new ATOM 0 HB3 LYS A 36 7.016 -5.074 5.550 1.00 0.00 H new ATOM 0 HG2 LYS A 36 5.059 -6.864 5.139 1.00 0.00 H new ATOM 0 HG3 LYS A 36 6.353 -7.734 4.340 1.00 0.00 H new ATOM 0 HD2 LYS A 36 6.706 -6.576 7.122 1.00 0.00 H new ATOM 0 HD3 LYS A 36 5.988 -8.155 6.872 1.00 0.00 H new ATOM 0 HE2 LYS A 36 8.688 -7.389 5.706 1.00 0.00 H new ATOM 0 HE3 LYS A 36 8.520 -8.090 7.303 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 8.938 -9.860 5.833 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 7.281 -9.963 6.189 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 7.792 -9.323 4.702 1.00 0.00 H new ATOM 509 N GLN A 37 5.328 -2.942 5.209 1.00 0.00 N ATOM 510 CA GLN A 37 4.475 -2.108 6.048 1.00 0.00 C ATOM 511 C GLN A 37 3.085 -1.966 5.438 1.00 0.00 C ATOM 512 O GLN A 37 2.075 -2.085 6.133 1.00 0.00 O ATOM 513 CB GLN A 37 5.105 -0.727 6.239 1.00 0.00 C ATOM 514 CG GLN A 37 6.292 -0.727 7.188 1.00 0.00 C ATOM 515 CD GLN A 37 6.566 0.642 7.779 1.00 0.00 C ATOM 516 OE1 GLN A 37 6.558 1.650 7.071 1.00 0.00 O ATOM 517 NE2 GLN A 37 6.812 0.686 9.083 1.00 0.00 N ATOM 0 H GLN A 37 6.291 -2.616 5.132 1.00 0.00 H new ATOM 0 HA GLN A 37 4.378 -2.592 7.020 1.00 0.00 H new ATOM 0 HB2 GLN A 37 5.425 -0.346 5.269 1.00 0.00 H new ATOM 0 HB3 GLN A 37 4.348 -0.040 6.617 1.00 0.00 H new ATOM 0 HG2 GLN A 37 6.108 -1.437 7.995 1.00 0.00 H new ATOM 0 HG3 GLN A 37 7.178 -1.073 6.656 1.00 0.00 H new ATOM 0 HE21 GLN A 37 6.809 -0.174 9.632 1.00 0.00 H new ATOM 0 HE22 GLN A 37 7.004 1.580 9.536 1.00 0.00 H new ATOM 526 N HIS A 38 3.039 -1.710 4.134 1.00 0.00 N ATOM 527 CA HIS A 38 1.771 -1.552 3.430 1.00 0.00 C ATOM 528 C HIS A 38 1.193 -2.909 3.041 1.00 0.00 C ATOM 529 O HIS A 38 -0.020 -3.115 3.091 1.00 0.00 O ATOM 530 CB HIS A 38 1.961 -0.688 2.183 1.00 0.00 C ATOM 531 CG HIS A 38 0.775 -0.688 1.268 1.00 0.00 C ATOM 532 ND1 HIS A 38 -0.138 0.345 1.220 1.00 0.00 N ATOM 533 CD2 HIS A 38 0.355 -1.602 0.362 1.00 0.00 C ATOM 534 CE1 HIS A 38 -1.069 0.065 0.325 1.00 0.00 C ATOM 535 NE2 HIS A 38 -0.792 -1.111 -0.210 1.00 0.00 N ATOM 0 H HIS A 38 3.865 -1.608 3.544 1.00 0.00 H new ATOM 0 HA HIS A 38 1.069 -1.058 4.102 1.00 0.00 H new ATOM 0 HB2 HIS A 38 2.173 0.336 2.490 1.00 0.00 H new ATOM 0 HB3 HIS A 38 2.833 -1.043 1.634 1.00 0.00 H new ATOM 0 HD2 HIS A 38 0.833 -2.543 0.132 1.00 0.00 H new ATOM 0 HE1 HIS A 38 -1.913 0.691 0.074 1.00 0.00 H new ATOM 0 HE2 HIS A 38 -1.342 -1.578 -0.931 1.00 0.00 H new ATOM 543 N ILE A 39 2.068 -3.830 2.651 1.00 0.00 N ATOM 544 CA ILE A 39 1.644 -5.166 2.253 1.00 0.00 C ATOM 545 C ILE A 39 0.776 -5.810 3.329 1.00 0.00 C ATOM 546 O ILE A 39 -0.372 -6.178 3.078 1.00 0.00 O ATOM 547 CB ILE A 39 2.851 -6.079 1.969 1.00 0.00 C ATOM 548 CG1 ILE A 39 3.705 -5.495 0.842 1.00 0.00 C ATOM 549 CG2 ILE A 39 2.382 -7.482 1.613 1.00 0.00 C ATOM 550 CD1 ILE A 39 2.943 -5.290 -0.449 1.00 0.00 C ATOM 0 H ILE A 39 3.075 -3.675 2.602 1.00 0.00 H new ATOM 0 HA ILE A 39 1.062 -5.053 1.339 1.00 0.00 H new ATOM 0 HB ILE A 39 3.462 -6.139 2.869 1.00 0.00 H new ATOM 0 HG12 ILE A 39 4.117 -4.540 1.167 1.00 0.00 H new ATOM 0 HG13 ILE A 39 4.549 -6.159 0.655 1.00 0.00 H new ATOM 0 HG21 ILE A 39 3.247 -8.115 1.415 1.00 0.00 H new ATOM 0 HG22 ILE A 39 1.811 -7.897 2.444 1.00 0.00 H new ATOM 0 HG23 ILE A 39 1.752 -7.440 0.725 1.00 0.00 H new ATOM 0 HD11 ILE A 39 3.611 -4.874 -1.203 1.00 0.00 H new ATOM 0 HD12 ILE A 39 2.554 -6.247 -0.797 1.00 0.00 H new ATOM 0 HD13 ILE A 39 2.115 -4.602 -0.278 1.00 0.00 H new ATOM 562 N SER A 40 1.332 -5.943 4.529 1.00 0.00 N ATOM 563 CA SER A 40 0.610 -6.545 5.644 1.00 0.00 C ATOM 564 C SER A 40 -0.837 -6.061 5.678 1.00 0.00 C ATOM 565 O SER A 40 -1.773 -6.861 5.634 1.00 0.00 O ATOM 566 CB SER A 40 1.302 -6.211 6.967 1.00 0.00 C ATOM 567 OG SER A 40 0.638 -6.824 8.059 1.00 0.00 O ATOM 0 H SER A 40 2.280 -5.642 4.754 1.00 0.00 H new ATOM 0 HA SER A 40 0.611 -7.626 5.504 1.00 0.00 H new ATOM 0 HB2 SER A 40 2.339 -6.546 6.933 1.00 0.00 H new ATOM 0 HB3 SER A 40 1.320 -5.130 7.109 1.00 0.00 H new ATOM 0 HG SER A 40 1.101 -6.597 8.893 1.00 0.00 H new ATOM 573 N LYS A 41 -1.013 -4.747 5.758 1.00 0.00 N ATOM 574 CA LYS A 41 -2.345 -4.154 5.797 1.00 0.00 C ATOM 575 C LYS A 41 -3.199 -4.656 4.637 1.00 0.00 C ATOM 576 O LYS A 41 -4.390 -4.919 4.798 1.00 0.00 O ATOM 577 CB LYS A 41 -2.248 -2.627 5.749 1.00 0.00 C ATOM 578 CG LYS A 41 -3.381 -1.922 6.473 1.00 0.00 C ATOM 579 CD LYS A 41 -3.400 -2.270 7.952 1.00 0.00 C ATOM 580 CE LYS A 41 -4.128 -1.211 8.765 1.00 0.00 C ATOM 581 NZ LYS A 41 -3.961 -1.424 10.229 1.00 0.00 N ATOM 0 H LYS A 41 -0.250 -4.072 5.797 1.00 0.00 H new ATOM 0 HA LYS A 41 -2.821 -4.453 6.731 1.00 0.00 H new ATOM 0 HB2 LYS A 41 -1.300 -2.318 6.188 1.00 0.00 H new ATOM 0 HB3 LYS A 41 -2.237 -2.305 4.708 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -3.275 -0.844 6.353 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -4.333 -2.201 6.020 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -3.885 -3.236 8.093 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -2.378 -2.371 8.316 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -3.751 -0.224 8.496 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -5.189 -1.226 8.514 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -4.472 -0.682 10.748 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -4.344 -2.355 10.490 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -2.951 -1.384 10.473 1.00 0.00 H new ATOM 595 N VAL A 42 -2.581 -4.790 3.468 1.00 0.00 N ATOM 596 CA VAL A 42 -3.283 -5.263 2.281 1.00 0.00 C ATOM 597 C VAL A 42 -3.711 -6.718 2.440 1.00 0.00 C ATOM 598 O VAL A 42 -4.795 -7.108 2.006 1.00 0.00 O ATOM 599 CB VAL A 42 -2.408 -5.131 1.021 1.00 0.00 C ATOM 600 CG1 VAL A 42 -3.167 -5.609 -0.209 1.00 0.00 C ATOM 601 CG2 VAL A 42 -1.942 -3.694 0.844 1.00 0.00 C ATOM 0 H VAL A 42 -1.595 -4.577 3.318 1.00 0.00 H new ATOM 0 HA VAL A 42 -4.168 -4.637 2.166 1.00 0.00 H new ATOM 0 HB VAL A 42 -1.528 -5.762 1.144 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -2.533 -5.508 -1.090 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -3.446 -6.655 -0.081 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -4.066 -5.007 -0.339 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -1.325 -3.619 -0.051 1.00 0.00 H new ATOM 0 HG22 VAL A 42 -2.808 -3.040 0.743 1.00 0.00 H new ATOM 0 HG23 VAL A 42 -1.358 -3.391 1.713 1.00 0.00 H new