USER MOD reduce.3.24.130724 H: found=0, std=0, add=216, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 212 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 15 CYS SG : rot 154:sc= -3.36 USER MOD Set 1.2: A 18 CYS SG : rot -133:sc= -4.02! USER MOD Set 1.3: A 31 HIS : no HE2:sc= -0.963 K(o=-15,f=-17) USER MOD Set 1.4: A 32 GLN : amide:sc= 0.245 K(o=-15,f=-16) USER MOD Set 1.5: A 35 HIS : no HE2:sc= -7.15! C(o=-15!,f=-17!) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 HIS : no HD1:sc= -1.11 X(o=-1.1,f=-0.64) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 102 N LYS A 11 5.268 0.917 -3.692 1.00 0.00 N ATOM 103 CA LYS A 11 5.884 0.116 -2.641 1.00 0.00 C ATOM 104 C LYS A 11 5.079 -1.154 -2.382 1.00 0.00 C ATOM 105 O LYS A 11 3.850 -1.164 -2.455 1.00 0.00 O ATOM 106 CB LYS A 11 5.999 0.931 -1.351 1.00 0.00 C ATOM 107 CG LYS A 11 6.628 2.299 -1.550 1.00 0.00 C ATOM 108 CD LYS A 11 8.039 2.189 -2.103 1.00 0.00 C ATOM 109 CE LYS A 11 8.522 3.518 -2.665 1.00 0.00 C ATOM 110 NZ LYS A 11 8.921 4.464 -1.586 1.00 0.00 N ATOM 0 HA LYS A 11 6.882 -0.169 -2.974 1.00 0.00 H new ATOM 0 HB2 LYS A 11 5.005 1.056 -0.921 1.00 0.00 H new ATOM 0 HB3 LYS A 11 6.591 0.370 -0.628 1.00 0.00 H new ATOM 0 HG2 LYS A 11 6.014 2.887 -2.232 1.00 0.00 H new ATOM 0 HG3 LYS A 11 6.649 2.832 -0.600 1.00 0.00 H new ATOM 0 HD2 LYS A 11 8.715 1.859 -1.315 1.00 0.00 H new ATOM 0 HD3 LYS A 11 8.066 1.430 -2.885 1.00 0.00 H new ATOM 0 HE2 LYS A 11 9.369 3.345 -3.328 1.00 0.00 H new ATOM 0 HE3 LYS A 11 7.732 3.966 -3.267 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 9.244 5.357 -2.009 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 8.106 4.649 -0.967 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 9.692 4.047 -1.027 1.00 0.00 H new ATOM 124 N PRO A 12 5.785 -2.250 -2.072 1.00 0.00 N ATOM 125 CA PRO A 12 5.156 -3.545 -1.794 1.00 0.00 C ATOM 126 C PRO A 12 4.390 -3.546 -0.476 1.00 0.00 C ATOM 127 O PRO A 12 3.685 -4.504 -0.158 1.00 0.00 O ATOM 128 CB PRO A 12 6.344 -4.509 -1.723 1.00 0.00 C ATOM 129 CG PRO A 12 7.502 -3.654 -1.339 1.00 0.00 C ATOM 130 CD PRO A 12 7.253 -2.311 -1.967 1.00 0.00 C ATOM 0 HA PRO A 12 4.419 -3.811 -2.551 1.00 0.00 H new ATOM 0 HB2 PRO A 12 6.172 -5.296 -0.989 1.00 0.00 H new ATOM 0 HB3 PRO A 12 6.514 -4.999 -2.682 1.00 0.00 H new ATOM 0 HG2 PRO A 12 7.582 -3.569 -0.255 1.00 0.00 H new ATOM 0 HG3 PRO A 12 8.439 -4.083 -1.695 1.00 0.00 H new ATOM 0 HD2 PRO A 12 7.646 -1.501 -1.352 1.00 0.00 H new ATOM 0 HD3 PRO A 12 7.729 -2.230 -2.944 1.00 0.00 H new ATOM 138 N TYR A 13 4.532 -2.468 0.286 1.00 0.00 N ATOM 139 CA TYR A 13 3.854 -2.346 1.572 1.00 0.00 C ATOM 140 C TYR A 13 3.221 -0.966 1.725 1.00 0.00 C ATOM 141 O TYR A 13 3.899 0.009 2.051 1.00 0.00 O ATOM 142 CB TYR A 13 4.836 -2.598 2.716 1.00 0.00 C ATOM 143 CG TYR A 13 5.663 -3.852 2.539 1.00 0.00 C ATOM 144 CD1 TYR A 13 5.168 -5.094 2.917 1.00 0.00 C ATOM 145 CD2 TYR A 13 6.940 -3.794 1.992 1.00 0.00 C ATOM 146 CE1 TYR A 13 5.921 -6.241 2.757 1.00 0.00 C ATOM 147 CE2 TYR A 13 7.699 -4.936 1.828 1.00 0.00 C ATOM 148 CZ TYR A 13 7.185 -6.157 2.212 1.00 0.00 C ATOM 149 OH TYR A 13 7.937 -7.298 2.050 1.00 0.00 O ATOM 0 H TYR A 13 5.110 -1.666 0.036 1.00 0.00 H new ATOM 0 HA TYR A 13 3.063 -3.095 1.609 1.00 0.00 H new ATOM 0 HB2 TYR A 13 5.504 -1.742 2.805 1.00 0.00 H new ATOM 0 HB3 TYR A 13 4.281 -2.668 3.651 1.00 0.00 H new ATOM 0 HD1 TYR A 13 4.178 -5.164 3.343 1.00 0.00 H new ATOM 0 HD2 TYR A 13 7.345 -2.839 1.690 1.00 0.00 H new ATOM 0 HE1 TYR A 13 5.522 -7.199 3.057 1.00 0.00 H new ATOM 0 HE2 TYR A 13 8.689 -4.873 1.402 1.00 0.00 H new ATOM 0 HH TYR A 13 8.802 -7.066 1.652 1.00 0.00 H new ATOM 159 N LYS A 14 1.916 -0.891 1.488 1.00 0.00 N ATOM 160 CA LYS A 14 1.188 0.367 1.600 1.00 0.00 C ATOM 161 C LYS A 14 0.019 0.234 2.571 1.00 0.00 C ATOM 162 O LYS A 14 -0.767 -0.710 2.487 1.00 0.00 O ATOM 163 CB LYS A 14 0.677 0.809 0.227 1.00 0.00 C ATOM 164 CG LYS A 14 -0.294 1.976 0.286 1.00 0.00 C ATOM 165 CD LYS A 14 -0.331 2.737 -1.028 1.00 0.00 C ATOM 166 CE LYS A 14 -1.046 1.945 -2.111 1.00 0.00 C ATOM 167 NZ LYS A 14 -1.302 2.770 -3.324 1.00 0.00 N ATOM 0 H LYS A 14 1.340 -1.688 1.217 1.00 0.00 H new ATOM 0 HA LYS A 14 1.874 1.122 1.985 1.00 0.00 H new ATOM 0 HB2 LYS A 14 1.527 1.086 -0.396 1.00 0.00 H new ATOM 0 HB3 LYS A 14 0.188 -0.036 -0.258 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -1.292 1.608 0.523 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -0.004 2.652 1.091 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -0.835 3.693 -0.882 1.00 0.00 H new ATOM 0 HD3 LYS A 14 0.686 2.959 -1.350 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -0.445 1.077 -2.382 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -1.992 1.569 -1.721 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -1.791 2.194 -4.039 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -1.896 3.585 -3.070 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -0.398 3.108 -3.711 1.00 0.00 H new ATOM 181 N CYS A 15 -0.091 1.186 3.492 1.00 0.00 N ATOM 182 CA CYS A 15 -1.164 1.177 4.478 1.00 0.00 C ATOM 183 C CYS A 15 -2.521 0.992 3.804 1.00 0.00 C ATOM 184 O CYS A 15 -2.685 1.296 2.622 1.00 0.00 O ATOM 185 CB CYS A 15 -1.156 2.477 5.284 1.00 0.00 C ATOM 186 SG CYS A 15 -1.627 2.271 7.032 1.00 0.00 S ATOM 0 H CYS A 15 0.551 1.974 3.575 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.996 0.338 5.153 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -0.159 2.915 5.237 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -1.839 3.186 4.816 1.00 0.00 H new ATOM 0 HG CYS A 15 -1.089 3.219 7.741 1.00 0.00 H new ATOM 191 N ASP A 16 -3.489 0.492 4.563 1.00 0.00 N ATOM 192 CA ASP A 16 -4.832 0.268 4.041 1.00 0.00 C ATOM 193 C ASP A 16 -5.837 1.203 4.706 1.00 0.00 C ATOM 194 O ASP A 16 -7.035 1.144 4.427 1.00 0.00 O ATOM 195 CB ASP A 16 -5.250 -1.187 4.257 1.00 0.00 C ATOM 196 CG ASP A 16 -6.311 -1.637 3.272 1.00 0.00 C ATOM 197 OD1 ASP A 16 -6.363 -1.075 2.158 1.00 0.00 O ATOM 198 OD2 ASP A 16 -7.091 -2.551 3.615 1.00 0.00 O ATOM 0 H ASP A 16 -3.369 0.234 5.542 1.00 0.00 H new ATOM 0 HA ASP A 16 -4.819 0.479 2.972 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -4.375 -1.831 4.164 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -5.627 -1.307 5.273 1.00 0.00 H new ATOM 203 N VAL A 17 -5.342 2.066 5.587 1.00 0.00 N ATOM 204 CA VAL A 17 -6.196 3.014 6.292 1.00 0.00 C ATOM 205 C VAL A 17 -5.951 4.439 5.810 1.00 0.00 C ATOM 206 O VAL A 17 -6.882 5.236 5.694 1.00 0.00 O ATOM 207 CB VAL A 17 -5.967 2.952 7.814 1.00 0.00 C ATOM 208 CG1 VAL A 17 -4.515 2.619 8.123 1.00 0.00 C ATOM 209 CG2 VAL A 17 -6.372 4.264 8.468 1.00 0.00 C ATOM 0 H VAL A 17 -4.353 2.128 5.830 1.00 0.00 H new ATOM 0 HA VAL A 17 -7.227 2.733 6.075 1.00 0.00 H new ATOM 0 HB VAL A 17 -6.592 2.159 8.225 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -4.373 2.580 9.203 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -4.263 1.652 7.688 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -3.868 3.387 7.699 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -6.203 4.202 9.543 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -5.775 5.077 8.053 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -7.428 4.455 8.277 1.00 0.00 H new ATOM 219 N CYS A 18 -4.690 4.754 5.530 1.00 0.00 N ATOM 220 CA CYS A 18 -4.320 6.084 5.060 1.00 0.00 C ATOM 221 C CYS A 18 -3.709 6.016 3.664 1.00 0.00 C ATOM 222 O CYS A 18 -3.601 7.029 2.972 1.00 0.00 O ATOM 223 CB CYS A 18 -3.332 6.733 6.031 1.00 0.00 C ATOM 224 SG CYS A 18 -1.640 6.065 5.928 1.00 0.00 S ATOM 0 H CYS A 18 -3.907 4.106 5.621 1.00 0.00 H new ATOM 0 HA CYS A 18 -5.224 6.691 5.012 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -3.300 7.805 5.837 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -3.701 6.604 7.048 1.00 0.00 H new ATOM 0 HG CYS A 18 -1.197 5.819 7.125 1.00 0.00 H new ATOM 229 N HIS A 19 -3.312 4.815 3.255 1.00 0.00 N ATOM 230 CA HIS A 19 -2.713 4.615 1.940 1.00 0.00 C ATOM 231 C HIS A 19 -1.277 5.132 1.913 1.00 0.00 C ATOM 232 O HIS A 19 -0.898 5.896 1.025 1.00 0.00 O ATOM 233 CB HIS A 19 -3.541 5.320 0.866 1.00 0.00 C ATOM 234 CG HIS A 19 -5.019 5.144 1.038 1.00 0.00 C ATOM 235 ND1 HIS A 19 -5.948 5.994 0.476 1.00 0.00 N ATOM 236 CD2 HIS A 19 -5.727 4.208 1.712 1.00 0.00 C ATOM 237 CE1 HIS A 19 -7.163 5.590 0.799 1.00 0.00 C ATOM 238 NE2 HIS A 19 -7.057 4.507 1.548 1.00 0.00 N ATOM 0 H HIS A 19 -3.394 3.966 3.815 1.00 0.00 H new ATOM 0 HA HIS A 19 -2.700 3.545 1.733 1.00 0.00 H new ATOM 0 HB2 HIS A 19 -3.306 6.384 0.878 1.00 0.00 H new ATOM 0 HB3 HIS A 19 -3.250 4.940 -0.113 1.00 0.00 H new ATOM 0 HD2 HIS A 19 -5.321 3.380 2.274 1.00 0.00 H new ATOM 0 HE1 HIS A 19 -8.086 6.064 0.501 1.00 0.00 H new ATOM 0 HE2 HIS A 19 -7.836 3.979 1.941 1.00 0.00 H new ATOM 246 N LYS A 20 -0.484 4.711 2.892 1.00 0.00 N ATOM 247 CA LYS A 20 0.910 5.130 2.981 1.00 0.00 C ATOM 248 C LYS A 20 1.842 4.031 2.479 1.00 0.00 C ATOM 249 O LYS A 20 1.985 2.987 3.116 1.00 0.00 O ATOM 250 CB LYS A 20 1.264 5.493 4.425 1.00 0.00 C ATOM 251 CG LYS A 20 0.979 6.944 4.773 1.00 0.00 C ATOM 252 CD LYS A 20 2.116 7.855 4.340 1.00 0.00 C ATOM 253 CE LYS A 20 3.323 7.713 5.253 1.00 0.00 C ATOM 254 NZ LYS A 20 4.468 8.549 4.794 1.00 0.00 N ATOM 0 H LYS A 20 -0.783 4.080 3.635 1.00 0.00 H new ATOM 0 HA LYS A 20 1.040 6.009 2.349 1.00 0.00 H new ATOM 0 HB2 LYS A 20 0.702 4.849 5.101 1.00 0.00 H new ATOM 0 HB3 LYS A 20 2.321 5.288 4.594 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.054 7.260 4.290 1.00 0.00 H new ATOM 0 HG3 LYS A 20 0.826 7.038 5.848 1.00 0.00 H new ATOM 0 HD2 LYS A 20 2.404 7.618 3.316 1.00 0.00 H new ATOM 0 HD3 LYS A 20 1.775 8.890 4.344 1.00 0.00 H new ATOM 0 HE2 LYS A 20 3.047 8.001 6.267 1.00 0.00 H new ATOM 0 HE3 LYS A 20 3.629 6.667 5.291 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 5.271 8.424 5.443 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 4.748 8.258 3.836 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 4.185 9.550 4.782 1.00 0.00 H new ATOM 268 N SER A 21 2.474 4.273 1.336 1.00 0.00 N ATOM 269 CA SER A 21 3.390 3.303 0.748 1.00 0.00 C ATOM 270 C SER A 21 4.646 3.156 1.602 1.00 0.00 C ATOM 271 O SER A 21 5.059 4.092 2.286 1.00 0.00 O ATOM 272 CB SER A 21 3.772 3.725 -0.672 1.00 0.00 C ATOM 273 OG SER A 21 4.506 4.937 -0.664 1.00 0.00 O ATOM 0 H SER A 21 2.369 5.133 0.798 1.00 0.00 H new ATOM 0 HA SER A 21 2.883 2.339 0.708 1.00 0.00 H new ATOM 0 HB2 SER A 21 4.365 2.940 -1.141 1.00 0.00 H new ATOM 0 HB3 SER A 21 2.871 3.846 -1.274 1.00 0.00 H new ATOM 0 HG SER A 21 4.740 5.184 -1.583 1.00 0.00 H new ATOM 279 N PHE A 22 5.250 1.973 1.555 1.00 0.00 N ATOM 280 CA PHE A 22 6.458 1.701 2.325 1.00 0.00 C ATOM 281 C PHE A 22 7.311 0.637 1.639 1.00 0.00 C ATOM 282 O PHE A 22 6.968 -0.545 1.641 1.00 0.00 O ATOM 283 CB PHE A 22 6.096 1.246 3.740 1.00 0.00 C ATOM 284 CG PHE A 22 5.400 2.303 4.549 1.00 0.00 C ATOM 285 CD1 PHE A 22 6.127 3.270 5.223 1.00 0.00 C ATOM 286 CD2 PHE A 22 4.017 2.328 4.636 1.00 0.00 C ATOM 287 CE1 PHE A 22 5.489 4.244 5.968 1.00 0.00 C ATOM 288 CE2 PHE A 22 3.373 3.300 5.379 1.00 0.00 C ATOM 289 CZ PHE A 22 4.110 4.258 6.047 1.00 0.00 C ATOM 0 H PHE A 22 4.923 1.188 0.992 1.00 0.00 H new ATOM 0 HA PHE A 22 7.036 2.623 2.385 1.00 0.00 H new ATOM 0 HB2 PHE A 22 5.455 0.367 3.678 1.00 0.00 H new ATOM 0 HB3 PHE A 22 7.005 0.942 4.259 1.00 0.00 H new ATOM 0 HD1 PHE A 22 7.205 3.263 5.166 1.00 0.00 H new ATOM 0 HD2 PHE A 22 3.436 1.580 4.118 1.00 0.00 H new ATOM 0 HE1 PHE A 22 6.068 4.993 6.488 1.00 0.00 H new ATOM 0 HE2 PHE A 22 2.295 3.310 5.437 1.00 0.00 H new ATOM 0 HZ PHE A 22 3.609 5.017 6.630 1.00 0.00 H new ATOM 299 N ARG A 23 8.424 1.067 1.054 1.00 0.00 N ATOM 300 CA ARG A 23 9.326 0.153 0.363 1.00 0.00 C ATOM 301 C ARG A 23 9.588 -1.093 1.205 1.00 0.00 C ATOM 302 O ARG A 23 9.792 -2.184 0.672 1.00 0.00 O ATOM 303 CB ARG A 23 10.648 0.852 0.042 1.00 0.00 C ATOM 304 CG ARG A 23 11.521 0.084 -0.937 1.00 0.00 C ATOM 305 CD ARG A 23 12.461 -0.870 -0.217 1.00 0.00 C ATOM 306 NE ARG A 23 12.988 -1.898 -1.110 1.00 0.00 N ATOM 307 CZ ARG A 23 13.431 -3.078 -0.692 1.00 0.00 C ATOM 308 NH1 ARG A 23 13.410 -3.378 0.599 1.00 0.00 N ATOM 309 NH2 ARG A 23 13.897 -3.961 -1.566 1.00 0.00 N ATOM 0 H ARG A 23 8.723 2.042 1.045 1.00 0.00 H new ATOM 0 HA ARG A 23 8.849 -0.153 -0.568 1.00 0.00 H new ATOM 0 HB2 ARG A 23 10.437 1.839 -0.370 1.00 0.00 H new ATOM 0 HB3 ARG A 23 11.203 1.005 0.968 1.00 0.00 H new ATOM 0 HG2 ARG A 23 10.890 -0.477 -1.626 1.00 0.00 H new ATOM 0 HG3 ARG A 23 12.102 0.786 -1.536 1.00 0.00 H new ATOM 0 HD2 ARG A 23 13.288 -0.307 0.215 1.00 0.00 H new ATOM 0 HD3 ARG A 23 11.932 -1.344 0.610 1.00 0.00 H new ATOM 0 HE ARG A 23 13.017 -1.699 -2.110 1.00 0.00 H new ATOM 0 HH11 ARG A 23 13.053 -2.702 1.274 1.00 0.00 H new ATOM 0 HH12 ARG A 23 13.751 -4.285 0.917 1.00 0.00 H new ATOM 0 HH21 ARG A 23 13.915 -3.734 -2.560 1.00 0.00 H new ATOM 0 HH22 ARG A 23 14.237 -4.867 -1.244 1.00 0.00 H new ATOM 323 N TYR A 24 9.582 -0.921 2.523 1.00 0.00 N ATOM 324 CA TYR A 24 9.822 -2.030 3.439 1.00 0.00 C ATOM 325 C TYR A 24 8.570 -2.346 4.252 1.00 0.00 C ATOM 326 O TYR A 24 7.807 -1.450 4.611 1.00 0.00 O ATOM 327 CB TYR A 24 10.984 -1.701 4.378 1.00 0.00 C ATOM 328 CG TYR A 24 12.241 -1.271 3.657 1.00 0.00 C ATOM 329 CD1 TYR A 24 12.342 -0.008 3.087 1.00 0.00 C ATOM 330 CD2 TYR A 24 13.330 -2.127 3.547 1.00 0.00 C ATOM 331 CE1 TYR A 24 13.489 0.389 2.427 1.00 0.00 C ATOM 332 CE2 TYR A 24 14.482 -1.739 2.890 1.00 0.00 C ATOM 333 CZ TYR A 24 14.556 -0.480 2.332 1.00 0.00 C ATOM 334 OH TYR A 24 15.701 -0.088 1.676 1.00 0.00 O ATOM 0 H TYR A 24 9.414 -0.025 2.980 1.00 0.00 H new ATOM 0 HA TYR A 24 10.080 -2.908 2.847 1.00 0.00 H new ATOM 0 HB2 TYR A 24 10.676 -0.908 5.059 1.00 0.00 H new ATOM 0 HB3 TYR A 24 11.206 -2.576 4.988 1.00 0.00 H new ATOM 0 HD1 TYR A 24 11.509 0.676 3.161 1.00 0.00 H new ATOM 0 HD2 TYR A 24 13.275 -3.114 3.983 1.00 0.00 H new ATOM 0 HE1 TYR A 24 13.550 1.374 1.988 1.00 0.00 H new ATOM 0 HE2 TYR A 24 15.319 -2.417 2.814 1.00 0.00 H new ATOM 0 HH TYR A 24 16.357 -0.816 1.700 1.00 0.00 H new ATOM 344 N GLY A 25 8.367 -3.628 4.539 1.00 0.00 N ATOM 345 CA GLY A 25 7.207 -4.041 5.308 1.00 0.00 C ATOM 346 C GLY A 25 7.254 -3.546 6.739 1.00 0.00 C ATOM 347 O GLY A 25 6.233 -3.151 7.301 1.00 0.00 O ATOM 0 H GLY A 25 8.985 -4.388 4.253 1.00 0.00 H new ATOM 0 HA2 GLY A 25 6.304 -3.666 4.827 1.00 0.00 H new ATOM 0 HA3 GLY A 25 7.142 -5.129 5.305 1.00 0.00 H new ATOM 351 N SER A 26 8.444 -3.568 7.333 1.00 0.00 N ATOM 352 CA SER A 26 8.619 -3.123 8.710 1.00 0.00 C ATOM 353 C SER A 26 8.167 -1.675 8.875 1.00 0.00 C ATOM 354 O SER A 26 7.492 -1.330 9.845 1.00 0.00 O ATOM 355 CB SER A 26 10.083 -3.263 9.131 1.00 0.00 C ATOM 356 OG SER A 26 10.199 -3.405 10.536 1.00 0.00 O ATOM 0 H SER A 26 9.300 -3.889 6.882 1.00 0.00 H new ATOM 0 HA SER A 26 8.002 -3.753 9.351 1.00 0.00 H new ATOM 0 HB2 SER A 26 10.525 -4.128 8.637 1.00 0.00 H new ATOM 0 HB3 SER A 26 10.644 -2.388 8.803 1.00 0.00 H new ATOM 0 HG SER A 26 11.144 -3.494 10.779 1.00 0.00 H new ATOM 362 N SER A 27 8.545 -0.831 7.920 1.00 0.00 N ATOM 363 CA SER A 27 8.182 0.581 7.959 1.00 0.00 C ATOM 364 C SER A 27 6.672 0.750 8.095 1.00 0.00 C ATOM 365 O SER A 27 6.192 1.467 8.974 1.00 0.00 O ATOM 366 CB SER A 27 8.676 1.291 6.698 1.00 0.00 C ATOM 367 OG SER A 27 10.085 1.199 6.578 1.00 0.00 O ATOM 0 H SER A 27 9.103 -1.101 7.110 1.00 0.00 H new ATOM 0 HA SER A 27 8.659 1.030 8.830 1.00 0.00 H new ATOM 0 HB2 SER A 27 8.204 0.850 5.820 1.00 0.00 H new ATOM 0 HB3 SER A 27 8.378 2.339 6.727 1.00 0.00 H new ATOM 0 HG SER A 27 10.375 1.659 5.763 1.00 0.00 H new ATOM 373 N LEU A 28 5.928 0.085 7.218 1.00 0.00 N ATOM 374 CA LEU A 28 4.471 0.161 7.238 1.00 0.00 C ATOM 375 C LEU A 28 3.935 -0.033 8.653 1.00 0.00 C ATOM 376 O LEU A 28 3.352 0.880 9.239 1.00 0.00 O ATOM 377 CB LEU A 28 3.873 -0.893 6.305 1.00 0.00 C ATOM 378 CG LEU A 28 2.357 -1.077 6.384 1.00 0.00 C ATOM 379 CD1 LEU A 28 1.643 0.222 6.043 1.00 0.00 C ATOM 380 CD2 LEU A 28 1.907 -2.195 5.455 1.00 0.00 C ATOM 0 H LEU A 28 6.309 -0.513 6.485 1.00 0.00 H new ATOM 0 HA LEU A 28 4.179 1.152 6.891 1.00 0.00 H new ATOM 0 HB2 LEU A 28 4.134 -0.632 5.280 1.00 0.00 H new ATOM 0 HB3 LEU A 28 4.347 -1.851 6.520 1.00 0.00 H new ATOM 0 HG LEU A 28 2.096 -1.353 7.406 1.00 0.00 H new ATOM 0 HD11 LEU A 28 0.565 0.072 6.104 1.00 0.00 H new ATOM 0 HD12 LEU A 28 1.942 0.998 6.748 1.00 0.00 H new ATOM 0 HD13 LEU A 28 1.909 0.529 5.032 1.00 0.00 H new ATOM 0 HD21 LEU A 28 0.826 -2.312 5.524 1.00 0.00 H new ATOM 0 HD22 LEU A 28 2.181 -1.948 4.429 1.00 0.00 H new ATOM 0 HD23 LEU A 28 2.392 -3.127 5.745 1.00 0.00 H new ATOM 392 N THR A 29 4.138 -1.229 9.198 1.00 0.00 N ATOM 393 CA THR A 29 3.676 -1.543 10.544 1.00 0.00 C ATOM 394 C THR A 29 4.097 -0.464 11.535 1.00 0.00 C ATOM 395 O THR A 29 3.262 0.106 12.239 1.00 0.00 O ATOM 396 CB THR A 29 4.220 -2.902 11.022 1.00 0.00 C ATOM 397 OG1 THR A 29 3.750 -3.947 10.163 1.00 0.00 O ATOM 398 CG2 THR A 29 3.790 -3.184 12.453 1.00 0.00 C ATOM 0 H THR A 29 4.619 -1.995 8.728 1.00 0.00 H new ATOM 0 HA THR A 29 2.588 -1.590 10.502 1.00 0.00 H new ATOM 0 HB THR A 29 5.309 -2.865 10.987 1.00 0.00 H new ATOM 0 HG1 THR A 29 4.102 -4.808 10.472 1.00 0.00 H new ATOM 0 HG21 THR A 29 4.186 -4.149 12.768 1.00 0.00 H new ATOM 0 HG22 THR A 29 4.174 -2.402 13.109 1.00 0.00 H new ATOM 0 HG23 THR A 29 2.702 -3.203 12.509 1.00 0.00 H new ATOM 406 N VAL A 30 5.396 -0.186 11.586 1.00 0.00 N ATOM 407 CA VAL A 30 5.927 0.827 12.490 1.00 0.00 C ATOM 408 C VAL A 30 5.170 2.142 12.347 1.00 0.00 C ATOM 409 O VAL A 30 5.161 2.968 13.260 1.00 0.00 O ATOM 410 CB VAL A 30 7.425 1.078 12.234 1.00 0.00 C ATOM 411 CG1 VAL A 30 7.931 2.220 13.101 1.00 0.00 C ATOM 412 CG2 VAL A 30 8.228 -0.190 12.486 1.00 0.00 C ATOM 0 H VAL A 30 6.100 -0.649 11.011 1.00 0.00 H new ATOM 0 HA VAL A 30 5.799 0.446 13.503 1.00 0.00 H new ATOM 0 HB VAL A 30 7.555 1.362 11.190 1.00 0.00 H new ATOM 0 HG11 VAL A 30 8.991 2.383 12.906 1.00 0.00 H new ATOM 0 HG12 VAL A 30 7.376 3.128 12.867 1.00 0.00 H new ATOM 0 HG13 VAL A 30 7.790 1.969 14.152 1.00 0.00 H new ATOM 0 HG21 VAL A 30 9.284 0.005 12.300 1.00 0.00 H new ATOM 0 HG22 VAL A 30 8.094 -0.506 13.520 1.00 0.00 H new ATOM 0 HG23 VAL A 30 7.882 -0.979 11.818 1.00 0.00 H new ATOM 422 N HIS A 31 4.536 2.331 11.194 1.00 0.00 N ATOM 423 CA HIS A 31 3.775 3.547 10.930 1.00 0.00 C ATOM 424 C HIS A 31 2.335 3.402 11.412 1.00 0.00 C ATOM 425 O HIS A 31 1.807 4.282 12.091 1.00 0.00 O ATOM 426 CB HIS A 31 3.795 3.873 9.436 1.00 0.00 C ATOM 427 CG HIS A 31 2.543 4.536 8.951 1.00 0.00 C ATOM 428 ND1 HIS A 31 2.416 5.903 8.821 1.00 0.00 N ATOM 429 CD2 HIS A 31 1.357 4.011 8.562 1.00 0.00 C ATOM 430 CE1 HIS A 31 1.206 6.190 8.375 1.00 0.00 C ATOM 431 NE2 HIS A 31 0.544 5.060 8.208 1.00 0.00 N ATOM 0 H HIS A 31 4.534 1.658 10.428 1.00 0.00 H new ATOM 0 HA HIS A 31 4.243 4.365 11.478 1.00 0.00 H new ATOM 0 HB2 HIS A 31 4.645 4.522 9.225 1.00 0.00 H new ATOM 0 HB3 HIS A 31 3.950 2.952 8.874 1.00 0.00 H new ATOM 0 HD1 HIS A 31 3.143 6.586 9.036 1.00 0.00 H new ATOM 0 HD2 HIS A 31 1.098 2.963 8.535 1.00 0.00 H new ATOM 0 HE1 HIS A 31 0.823 7.181 8.180 1.00 0.00 H new ATOM 439 N GLN A 32 1.706 2.287 11.055 1.00 0.00 N ATOM 440 CA GLN A 32 0.327 2.028 11.450 1.00 0.00 C ATOM 441 C GLN A 32 0.151 2.196 12.956 1.00 0.00 C ATOM 442 O GLN A 32 -0.971 2.292 13.453 1.00 0.00 O ATOM 443 CB GLN A 32 -0.090 0.618 11.030 1.00 0.00 C ATOM 444 CG GLN A 32 0.213 0.302 9.574 1.00 0.00 C ATOM 445 CD GLN A 32 -0.465 -0.968 9.099 1.00 0.00 C ATOM 446 OE1 GLN A 32 0.045 -2.071 9.300 1.00 0.00 O ATOM 447 NE2 GLN A 32 -1.623 -0.820 8.466 1.00 0.00 N ATOM 0 H GLN A 32 2.130 1.549 10.493 1.00 0.00 H new ATOM 0 HA GLN A 32 -0.311 2.753 10.945 1.00 0.00 H new ATOM 0 HB2 GLN A 32 0.420 -0.107 11.664 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -1.159 0.497 11.204 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -0.109 1.136 8.951 1.00 0.00 H new ATOM 0 HG3 GLN A 32 1.291 0.204 9.444 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -2.009 0.113 8.321 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -2.126 -1.639 8.125 1.00 0.00 H new ATOM 456 N ARG A 33 1.267 2.231 13.676 1.00 0.00 N ATOM 457 CA ARG A 33 1.236 2.385 15.126 1.00 0.00 C ATOM 458 C ARG A 33 0.294 3.514 15.532 1.00 0.00 C ATOM 459 O ARG A 33 -0.286 3.492 16.618 1.00 0.00 O ATOM 460 CB ARG A 33 2.642 2.664 15.660 1.00 0.00 C ATOM 461 CG ARG A 33 3.594 1.488 15.511 1.00 0.00 C ATOM 462 CD ARG A 33 4.820 1.648 16.397 1.00 0.00 C ATOM 463 NE ARG A 33 5.410 0.361 16.753 1.00 0.00 N ATOM 464 CZ ARG A 33 6.553 0.235 17.418 1.00 0.00 C ATOM 465 NH1 ARG A 33 7.225 1.313 17.797 1.00 0.00 N ATOM 466 NH2 ARG A 33 7.026 -0.971 17.705 1.00 0.00 N ATOM 0 H ARG A 33 2.204 2.155 13.280 1.00 0.00 H new ATOM 0 HA ARG A 33 0.868 1.454 15.558 1.00 0.00 H new ATOM 0 HB2 ARG A 33 3.057 3.525 15.136 1.00 0.00 H new ATOM 0 HB3 ARG A 33 2.574 2.935 16.714 1.00 0.00 H new ATOM 0 HG2 ARG A 33 3.076 0.564 15.768 1.00 0.00 H new ATOM 0 HG3 ARG A 33 3.905 1.400 14.470 1.00 0.00 H new ATOM 0 HD2 ARG A 33 5.563 2.257 15.882 1.00 0.00 H new ATOM 0 HD3 ARG A 33 4.543 2.184 17.305 1.00 0.00 H new ATOM 0 HE ARG A 33 4.917 -0.488 16.476 1.00 0.00 H new ATOM 0 HH11 ARG A 33 6.865 2.242 17.578 1.00 0.00 H new ATOM 0 HH12 ARG A 33 8.102 1.214 18.308 1.00 0.00 H new ATOM 0 HH21 ARG A 33 6.512 -1.803 17.415 1.00 0.00 H new ATOM 0 HH22 ARG A 33 7.904 -1.066 18.216 1.00 0.00 H new ATOM 480 N ILE A 34 0.146 4.500 14.653 1.00 0.00 N ATOM 481 CA ILE A 34 -0.727 5.637 14.920 1.00 0.00 C ATOM 482 C ILE A 34 -2.190 5.272 14.692 1.00 0.00 C ATOM 483 O ILE A 34 -3.086 5.828 15.328 1.00 0.00 O ATOM 484 CB ILE A 34 -0.365 6.844 14.035 1.00 0.00 C ATOM 485 CG1 ILE A 34 -1.038 6.720 12.666 1.00 0.00 C ATOM 486 CG2 ILE A 34 1.144 6.955 13.881 1.00 0.00 C ATOM 487 CD1 ILE A 34 -0.375 5.709 11.757 1.00 0.00 C ATOM 0 H ILE A 34 0.619 4.534 13.750 1.00 0.00 H new ATOM 0 HA ILE A 34 -0.582 5.908 15.966 1.00 0.00 H new ATOM 0 HB ILE A 34 -0.729 7.751 14.517 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -2.082 6.440 12.807 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -1.032 7.694 12.178 1.00 0.00 H new ATOM 0 HG21 ILE A 34 1.383 7.813 13.253 1.00 0.00 H new ATOM 0 HG22 ILE A 34 1.601 7.085 14.862 1.00 0.00 H new ATOM 0 HG23 ILE A 34 1.530 6.047 13.418 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -0.904 5.674 10.805 1.00 0.00 H new ATOM 0 HD12 ILE A 34 0.662 5.999 11.586 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -0.404 4.725 12.225 1.00 0.00 H new ATOM 499 N HIS A 35 -2.425 4.334 13.780 1.00 0.00 N ATOM 500 CA HIS A 35 -3.780 3.893 13.469 1.00 0.00 C ATOM 501 C HIS A 35 -4.324 2.989 14.571 1.00 0.00 C ATOM 502 O HIS A 35 -5.530 2.755 14.659 1.00 0.00 O ATOM 503 CB HIS A 35 -3.804 3.155 12.130 1.00 0.00 C ATOM 504 CG HIS A 35 -3.479 4.030 10.958 1.00 0.00 C ATOM 505 ND1 HIS A 35 -4.102 5.238 10.725 1.00 0.00 N ATOM 506 CD2 HIS A 35 -2.589 3.866 9.951 1.00 0.00 C ATOM 507 CE1 HIS A 35 -3.610 5.779 9.624 1.00 0.00 C ATOM 508 NE2 HIS A 35 -2.691 4.967 9.136 1.00 0.00 N ATOM 0 H HIS A 35 -1.695 3.865 13.244 1.00 0.00 H new ATOM 0 HA HIS A 35 -4.416 4.776 13.401 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -3.092 2.331 12.166 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -4.791 2.717 11.983 1.00 0.00 H new ATOM 0 HD1 HIS A 35 -4.829 5.650 11.311 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -1.923 3.027 9.814 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -3.909 6.725 9.196 1.00 0.00 H new ATOM 516 N THR A 36 -3.426 2.482 15.410 1.00 0.00 N ATOM 517 CA THR A 36 -3.815 1.603 16.506 1.00 0.00 C ATOM 518 C THR A 36 -3.669 2.303 17.852 1.00 0.00 C ATOM 519 O THR A 36 -2.722 3.057 18.070 1.00 0.00 O ATOM 520 CB THR A 36 -2.974 0.313 16.516 1.00 0.00 C ATOM 521 OG1 THR A 36 -3.468 -0.587 17.515 1.00 0.00 O ATOM 522 CG2 THR A 36 -1.509 0.624 16.787 1.00 0.00 C ATOM 0 H THR A 36 -2.424 2.665 15.351 1.00 0.00 H new ATOM 0 HA THR A 36 -4.862 1.344 16.347 1.00 0.00 H new ATOM 0 HB THR A 36 -3.055 -0.154 15.535 1.00 0.00 H new ATOM 0 HG1 THR A 36 -2.929 -1.405 17.513 1.00 0.00 H new ATOM 0 HG21 THR A 36 -0.935 -0.302 16.789 1.00 0.00 H new ATOM 0 HG22 THR A 36 -1.128 1.285 16.009 1.00 0.00 H new ATOM 0 HG23 THR A 36 -1.414 1.112 17.757 1.00 0.00 H new