USER MOD reduce.3.24.130724 H: found=0, std=0, add=179, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 176 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 150:sc= 1.02 USER MOD Set 1.2: A 18 CYS SG : rot -42:sc= -1.27 USER MOD Set 1.3: A 31 HIS : no HE2:sc= -0.272 K(o=-0.53,f=-3.4) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot 150:sc= -0.0243 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 27 HIS : no HD1:sc= -0.26 X(o=-0.26,f=0.032) USER MOD Single : A 29 ASN : amide:sc= -1.84! X(o=-1.8!,f=-1.6) USER MOD Single : A 30 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 106 N LYS A 11 -2.836 12.607 1.167 1.00 0.00 N ATOM 107 CA LYS A 11 -2.010 11.563 1.762 1.00 0.00 C ATOM 108 C LYS A 11 -1.269 10.776 0.685 1.00 0.00 C ATOM 109 O LYS A 11 -1.712 10.675 -0.459 1.00 0.00 O ATOM 110 CB LYS A 11 -2.872 10.616 2.599 1.00 0.00 C ATOM 111 CG LYS A 11 -3.504 11.279 3.811 1.00 0.00 C ATOM 112 CD LYS A 11 -4.788 10.579 4.223 1.00 0.00 C ATOM 113 CE LYS A 11 -5.970 11.043 3.386 1.00 0.00 C ATOM 114 NZ LYS A 11 -7.259 10.900 4.118 1.00 0.00 N ATOM 0 HA LYS A 11 -1.274 12.041 2.409 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -3.660 10.203 1.969 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -2.259 9.779 2.932 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -2.799 11.267 4.642 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -3.714 12.325 3.587 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -4.666 9.501 4.116 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -4.988 10.774 5.277 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -5.827 12.086 3.103 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -6.011 10.465 2.463 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -8.040 11.227 3.514 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -7.408 9.901 4.366 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -7.231 11.472 4.986 1.00 0.00 H new ATOM 128 N PRO A 12 -0.115 10.203 1.058 1.00 0.00 N ATOM 129 CA PRO A 12 0.710 9.413 0.140 1.00 0.00 C ATOM 130 C PRO A 12 0.057 8.085 -0.230 1.00 0.00 C ATOM 131 O PRO A 12 -0.700 8.003 -1.197 1.00 0.00 O ATOM 132 CB PRO A 12 1.996 9.173 0.934 1.00 0.00 C ATOM 133 CG PRO A 12 1.582 9.267 2.362 1.00 0.00 C ATOM 134 CD PRO A 12 0.473 10.282 2.406 1.00 0.00 C ATOM 0 HA PRO A 12 0.868 9.926 -0.809 1.00 0.00 H new ATOM 0 HB2 PRO A 12 2.424 8.196 0.709 1.00 0.00 H new ATOM 0 HB3 PRO A 12 2.755 9.917 0.692 1.00 0.00 H new ATOM 0 HG2 PRO A 12 1.241 8.301 2.734 1.00 0.00 H new ATOM 0 HG3 PRO A 12 2.417 9.574 2.991 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -0.259 10.045 3.178 1.00 0.00 H new ATOM 0 HD3 PRO A 12 0.851 11.281 2.622 1.00 0.00 H new ATOM 142 N TYR A 13 0.354 7.049 0.546 1.00 0.00 N ATOM 143 CA TYR A 13 -0.202 5.725 0.299 1.00 0.00 C ATOM 144 C TYR A 13 -1.348 5.427 1.261 1.00 0.00 C ATOM 145 O TYR A 13 -1.646 6.221 2.153 1.00 0.00 O ATOM 146 CB TYR A 13 0.885 4.657 0.437 1.00 0.00 C ATOM 147 CG TYR A 13 2.014 4.812 -0.556 1.00 0.00 C ATOM 148 CD1 TYR A 13 1.841 4.473 -1.893 1.00 0.00 C ATOM 149 CD2 TYR A 13 3.254 5.295 -0.158 1.00 0.00 C ATOM 150 CE1 TYR A 13 2.871 4.612 -2.804 1.00 0.00 C ATOM 151 CE2 TYR A 13 4.289 5.439 -1.063 1.00 0.00 C ATOM 152 CZ TYR A 13 4.092 5.095 -2.384 1.00 0.00 C ATOM 153 OH TYR A 13 5.121 5.235 -3.287 1.00 0.00 O ATOM 0 H TYR A 13 0.977 7.101 1.352 1.00 0.00 H new ATOM 0 HA TYR A 13 -0.592 5.707 -0.719 1.00 0.00 H new ATOM 0 HB2 TYR A 13 1.293 4.694 1.447 1.00 0.00 H new ATOM 0 HB3 TYR A 13 0.434 3.673 0.311 1.00 0.00 H new ATOM 0 HD1 TYR A 13 0.886 4.095 -2.225 1.00 0.00 H new ATOM 0 HD2 TYR A 13 3.412 5.563 0.876 1.00 0.00 H new ATOM 0 HE1 TYR A 13 2.720 4.344 -3.839 1.00 0.00 H new ATOM 0 HE2 TYR A 13 5.246 5.819 -0.738 1.00 0.00 H new ATOM 0 HH TYR A 13 5.700 5.976 -3.011 1.00 0.00 H new ATOM 163 N GLU A 14 -1.987 4.276 1.073 1.00 0.00 N ATOM 164 CA GLU A 14 -3.100 3.873 1.924 1.00 0.00 C ATOM 165 C GLU A 14 -3.266 2.356 1.921 1.00 0.00 C ATOM 166 O GLU A 14 -3.540 1.752 0.883 1.00 0.00 O ATOM 167 CB GLU A 14 -4.396 4.539 1.456 1.00 0.00 C ATOM 168 CG GLU A 14 -4.683 4.342 -0.023 1.00 0.00 C ATOM 169 CD GLU A 14 -5.934 5.067 -0.476 1.00 0.00 C ATOM 170 OE1 GLU A 14 -5.901 6.313 -0.554 1.00 0.00 O ATOM 171 OE2 GLU A 14 -6.946 4.390 -0.752 1.00 0.00 O ATOM 0 H GLU A 14 -1.753 3.607 0.339 1.00 0.00 H new ATOM 0 HA GLU A 14 -2.881 4.195 2.942 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -5.229 4.140 2.035 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -4.343 5.607 1.668 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -3.832 4.696 -0.605 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -4.790 3.277 -0.230 1.00 0.00 H new ATOM 178 N CYS A 15 -3.097 1.746 3.089 1.00 0.00 N ATOM 179 CA CYS A 15 -3.226 0.300 3.223 1.00 0.00 C ATOM 180 C CYS A 15 -4.625 -0.160 2.824 1.00 0.00 C ATOM 181 O CYS A 15 -5.483 0.652 2.477 1.00 0.00 O ATOM 182 CB CYS A 15 -2.926 -0.129 4.661 1.00 0.00 C ATOM 183 SG CYS A 15 -2.218 -1.801 4.806 1.00 0.00 S ATOM 0 H CYS A 15 -2.870 2.231 3.957 1.00 0.00 H new ATOM 0 HA CYS A 15 -2.504 -0.168 2.554 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.234 0.587 5.105 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -3.847 -0.085 5.242 1.00 0.00 H new ATOM 0 HG CYS A 15 -1.448 -1.857 5.852 1.00 0.00 H new ATOM 188 N LYS A 16 -4.849 -1.469 2.878 1.00 0.00 N ATOM 189 CA LYS A 16 -6.143 -2.039 2.524 1.00 0.00 C ATOM 190 C LYS A 16 -6.852 -2.587 3.759 1.00 0.00 C ATOM 191 O LYS A 16 -8.079 -2.553 3.847 1.00 0.00 O ATOM 192 CB LYS A 16 -5.968 -3.152 1.489 1.00 0.00 C ATOM 193 CG LYS A 16 -5.834 -2.642 0.064 1.00 0.00 C ATOM 194 CD LYS A 16 -4.390 -2.317 -0.279 1.00 0.00 C ATOM 195 CE LYS A 16 -4.299 -1.372 -1.467 1.00 0.00 C ATOM 196 NZ LYS A 16 -4.225 -2.110 -2.758 1.00 0.00 N ATOM 0 H LYS A 16 -4.150 -2.155 3.164 1.00 0.00 H new ATOM 0 HA LYS A 16 -6.756 -1.246 2.096 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -5.083 -3.736 1.742 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -6.822 -3.827 1.546 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -6.213 -3.393 -0.629 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -6.449 -1.751 -0.064 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -3.902 -1.865 0.585 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -3.852 -3.238 -0.503 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -5.167 -0.713 -1.474 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -3.419 -0.738 -1.360 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -4.164 -1.431 -3.543 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -3.382 -2.720 -2.762 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -5.077 -2.696 -2.872 1.00 0.00 H new ATOM 210 N GLU A 17 -6.071 -3.090 4.710 1.00 0.00 N ATOM 211 CA GLU A 17 -6.625 -3.643 5.940 1.00 0.00 C ATOM 212 C GLU A 17 -6.810 -2.554 6.992 1.00 0.00 C ATOM 213 O GLU A 17 -7.935 -2.191 7.336 1.00 0.00 O ATOM 214 CB GLU A 17 -5.715 -4.745 6.485 1.00 0.00 C ATOM 215 CG GLU A 17 -6.041 -5.154 7.912 1.00 0.00 C ATOM 216 CD GLU A 17 -7.274 -6.033 7.999 1.00 0.00 C ATOM 217 OE1 GLU A 17 -7.269 -7.123 7.390 1.00 0.00 O ATOM 218 OE2 GLU A 17 -8.243 -5.630 8.676 1.00 0.00 O ATOM 0 H GLU A 17 -5.053 -3.126 4.652 1.00 0.00 H new ATOM 0 HA GLU A 17 -7.601 -4.069 5.709 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -5.791 -5.620 5.839 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -4.680 -4.405 6.441 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -5.190 -5.685 8.337 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -6.193 -4.260 8.517 1.00 0.00 H new ATOM 225 N CYS A 18 -5.697 -2.036 7.501 1.00 0.00 N ATOM 226 CA CYS A 18 -5.734 -0.989 8.515 1.00 0.00 C ATOM 227 C CYS A 18 -5.911 0.384 7.873 1.00 0.00 C ATOM 228 O CYS A 18 -6.005 1.397 8.566 1.00 0.00 O ATOM 229 CB CYS A 18 -4.451 -1.013 9.349 1.00 0.00 C ATOM 230 SG CYS A 18 -2.950 -0.568 8.418 1.00 0.00 S ATOM 0 H CYS A 18 -4.758 -2.325 7.227 1.00 0.00 H new ATOM 0 HA CYS A 18 -6.587 -1.178 9.167 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -4.563 -0.326 10.187 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -4.322 -2.010 9.769 1.00 0.00 H new ATOM 0 HG CYS A 18 -2.985 -1.128 7.245 1.00 0.00 H new ATOM 235 N ARG A 19 -5.955 0.409 6.545 1.00 0.00 N ATOM 236 CA ARG A 19 -6.120 1.656 5.809 1.00 0.00 C ATOM 237 C ARG A 19 -5.209 2.744 6.372 1.00 0.00 C ATOM 238 O ARG A 19 -5.648 3.865 6.628 1.00 0.00 O ATOM 239 CB ARG A 19 -7.577 2.118 5.865 1.00 0.00 C ATOM 240 CG ARG A 19 -8.507 1.308 4.975 1.00 0.00 C ATOM 241 CD ARG A 19 -8.789 -0.064 5.567 1.00 0.00 C ATOM 242 NE ARG A 19 -10.045 -0.625 5.074 1.00 0.00 N ATOM 243 CZ ARG A 19 -11.239 -0.123 5.367 1.00 0.00 C ATOM 244 NH1 ARG A 19 -11.340 0.944 6.147 1.00 0.00 N ATOM 245 NH2 ARG A 19 -12.336 -0.690 4.880 1.00 0.00 N ATOM 0 H ARG A 19 -5.879 -0.421 5.957 1.00 0.00 H new ATOM 0 HA ARG A 19 -5.843 1.475 4.770 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -7.929 2.058 6.895 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -7.629 3.166 5.571 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -9.445 1.847 4.840 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -8.060 1.195 3.987 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -7.969 -0.740 5.323 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -8.827 0.011 6.654 1.00 0.00 H new ATOM 0 HE ARG A 19 -10.002 -1.447 4.472 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -10.499 1.382 6.524 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -12.258 1.327 6.370 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -12.262 -1.512 4.280 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -13.253 -0.304 5.105 1.00 0.00 H new ATOM 259 N LYS A 20 -3.939 2.404 6.562 1.00 0.00 N ATOM 260 CA LYS A 20 -2.965 3.350 7.094 1.00 0.00 C ATOM 261 C LYS A 20 -2.062 3.882 5.986 1.00 0.00 C ATOM 262 O LYS A 20 -1.676 3.146 5.078 1.00 0.00 O ATOM 263 CB LYS A 20 -2.118 2.685 8.181 1.00 0.00 C ATOM 264 CG LYS A 20 -1.462 3.672 9.131 1.00 0.00 C ATOM 265 CD LYS A 20 -0.588 2.966 10.154 1.00 0.00 C ATOM 266 CE LYS A 20 -0.308 3.854 11.356 1.00 0.00 C ATOM 267 NZ LYS A 20 0.063 3.059 12.559 1.00 0.00 N ATOM 0 H LYS A 20 -3.560 1.480 6.355 1.00 0.00 H new ATOM 0 HA LYS A 20 -3.510 4.188 7.529 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -2.748 2.005 8.755 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -1.344 2.080 7.708 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -0.859 4.379 8.562 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -2.231 4.249 9.645 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -1.079 2.050 10.483 1.00 0.00 H new ATOM 0 HD3 LYS A 20 0.354 2.673 9.689 1.00 0.00 H new ATOM 0 HE2 LYS A 20 0.499 4.547 11.116 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -1.190 4.456 11.576 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 0.246 3.701 13.356 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -0.717 2.416 12.804 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 0.919 2.504 12.358 1.00 0.00 H new ATOM 281 N THR A 21 -1.728 5.167 6.066 1.00 0.00 N ATOM 282 CA THR A 21 -0.871 5.797 5.071 1.00 0.00 C ATOM 283 C THR A 21 0.600 5.666 5.449 1.00 0.00 C ATOM 284 O THR A 21 0.931 5.236 6.555 1.00 0.00 O ATOM 285 CB THR A 21 -1.213 7.289 4.898 1.00 0.00 C ATOM 286 OG1 THR A 21 -0.869 8.011 6.085 1.00 0.00 O ATOM 287 CG2 THR A 21 -2.693 7.473 4.597 1.00 0.00 C ATOM 0 H THR A 21 -2.039 5.791 6.811 1.00 0.00 H new ATOM 0 HA THR A 21 -1.049 5.279 4.129 1.00 0.00 H new ATOM 0 HB THR A 21 -0.637 7.677 4.058 1.00 0.00 H new ATOM 0 HG1 THR A 21 -1.088 8.959 5.966 1.00 0.00 H new ATOM 0 HG21 THR A 21 -2.911 8.534 4.479 1.00 0.00 H new ATOM 0 HG22 THR A 21 -2.945 6.946 3.677 1.00 0.00 H new ATOM 0 HG23 THR A 21 -3.284 7.070 5.419 1.00 0.00 H new ATOM 295 N PHE A 22 1.480 6.039 4.526 1.00 0.00 N ATOM 296 CA PHE A 22 2.917 5.963 4.763 1.00 0.00 C ATOM 297 C PHE A 22 3.654 7.052 3.990 1.00 0.00 C ATOM 298 O PHE A 22 3.494 7.183 2.776 1.00 0.00 O ATOM 299 CB PHE A 22 3.449 4.586 4.360 1.00 0.00 C ATOM 300 CG PHE A 22 2.806 3.453 5.107 1.00 0.00 C ATOM 301 CD1 PHE A 22 1.556 2.984 4.739 1.00 0.00 C ATOM 302 CD2 PHE A 22 3.453 2.857 6.178 1.00 0.00 C ATOM 303 CE1 PHE A 22 0.961 1.941 5.424 1.00 0.00 C ATOM 304 CE2 PHE A 22 2.864 1.813 6.866 1.00 0.00 C ATOM 305 CZ PHE A 22 1.616 1.355 6.490 1.00 0.00 C ATOM 0 H PHE A 22 1.223 6.397 3.606 1.00 0.00 H new ATOM 0 HA PHE A 22 3.093 6.116 5.828 1.00 0.00 H new ATOM 0 HB2 PHE A 22 3.290 4.443 3.291 1.00 0.00 H new ATOM 0 HB3 PHE A 22 4.525 4.558 4.529 1.00 0.00 H new ATOM 0 HD1 PHE A 22 1.040 3.439 3.907 1.00 0.00 H new ATOM 0 HD2 PHE A 22 4.428 3.212 6.478 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -0.014 1.585 5.126 1.00 0.00 H new ATOM 0 HE2 PHE A 22 3.379 1.355 7.697 1.00 0.00 H new ATOM 0 HZ PHE A 22 1.153 0.541 7.028 1.00 0.00 H new ATOM 315 N ILE A 23 4.461 7.831 4.702 1.00 0.00 N ATOM 316 CA ILE A 23 5.224 8.909 4.084 1.00 0.00 C ATOM 317 C ILE A 23 6.191 8.367 3.037 1.00 0.00 C ATOM 318 O ILE A 23 6.333 8.938 1.956 1.00 0.00 O ATOM 319 CB ILE A 23 6.016 9.711 5.132 1.00 0.00 C ATOM 320 CG1 ILE A 23 5.068 10.305 6.176 1.00 0.00 C ATOM 321 CG2 ILE A 23 6.825 10.810 4.458 1.00 0.00 C ATOM 322 CD1 ILE A 23 4.063 11.275 5.597 1.00 0.00 C ATOM 0 H ILE A 23 4.604 7.736 5.708 1.00 0.00 H new ATOM 0 HA ILE A 23 4.503 9.570 3.602 1.00 0.00 H new ATOM 0 HB ILE A 23 6.706 9.036 5.638 1.00 0.00 H new ATOM 0 HG12 ILE A 23 4.534 9.495 6.673 1.00 0.00 H new ATOM 0 HG13 ILE A 23 5.655 10.815 6.939 1.00 0.00 H new ATOM 0 HG21 ILE A 23 7.380 11.368 5.212 1.00 0.00 H new ATOM 0 HG22 ILE A 23 7.524 10.365 3.749 1.00 0.00 H new ATOM 0 HG23 ILE A 23 6.152 11.485 3.929 1.00 0.00 H new ATOM 0 HD11 ILE A 23 3.424 11.656 6.394 1.00 0.00 H new ATOM 0 HD12 ILE A 23 4.589 12.105 5.125 1.00 0.00 H new ATOM 0 HD13 ILE A 23 3.450 10.764 4.854 1.00 0.00 H new ATOM 334 N GLN A 24 6.852 7.262 3.366 1.00 0.00 N ATOM 335 CA GLN A 24 7.805 6.642 2.452 1.00 0.00 C ATOM 336 C GLN A 24 7.290 5.293 1.961 1.00 0.00 C ATOM 337 O GLN A 24 6.564 4.599 2.673 1.00 0.00 O ATOM 338 CB GLN A 24 9.160 6.465 3.139 1.00 0.00 C ATOM 339 CG GLN A 24 9.843 7.778 3.486 1.00 0.00 C ATOM 340 CD GLN A 24 11.105 7.582 4.302 1.00 0.00 C ATOM 341 OE1 GLN A 24 11.053 7.445 5.524 1.00 0.00 O ATOM 342 NE2 GLN A 24 12.250 7.567 3.628 1.00 0.00 N ATOM 0 H GLN A 24 6.746 6.778 4.257 1.00 0.00 H new ATOM 0 HA GLN A 24 7.925 7.299 1.591 1.00 0.00 H new ATOM 0 HB2 GLN A 24 9.022 5.885 4.051 1.00 0.00 H new ATOM 0 HB3 GLN A 24 9.815 5.885 2.488 1.00 0.00 H new ATOM 0 HG2 GLN A 24 10.088 8.309 2.567 1.00 0.00 H new ATOM 0 HG3 GLN A 24 9.149 8.408 4.043 1.00 0.00 H new ATOM 0 HE21 GLN A 24 12.247 7.684 2.615 1.00 0.00 H new ATOM 0 HE22 GLN A 24 13.132 7.438 4.124 1.00 0.00 H new ATOM 351 N ILE A 25 7.671 4.929 0.742 1.00 0.00 N ATOM 352 CA ILE A 25 7.248 3.663 0.156 1.00 0.00 C ATOM 353 C ILE A 25 7.917 2.484 0.855 1.00 0.00 C ATOM 354 O ILE A 25 7.386 1.374 0.868 1.00 0.00 O ATOM 355 CB ILE A 25 7.570 3.603 -1.349 1.00 0.00 C ATOM 356 CG1 ILE A 25 7.134 2.257 -1.933 1.00 0.00 C ATOM 357 CG2 ILE A 25 9.056 3.831 -1.582 1.00 0.00 C ATOM 358 CD1 ILE A 25 5.642 2.020 -1.856 1.00 0.00 C ATOM 0 H ILE A 25 8.272 5.493 0.141 1.00 0.00 H new ATOM 0 HA ILE A 25 6.168 3.598 0.291 1.00 0.00 H new ATOM 0 HB ILE A 25 7.017 4.394 -1.856 1.00 0.00 H new ATOM 0 HG12 ILE A 25 7.449 2.203 -2.975 1.00 0.00 H new ATOM 0 HG13 ILE A 25 7.649 1.456 -1.403 1.00 0.00 H new ATOM 0 HG21 ILE A 25 9.268 3.786 -2.650 1.00 0.00 H new ATOM 0 HG22 ILE A 25 9.338 4.811 -1.197 1.00 0.00 H new ATOM 0 HG23 ILE A 25 9.628 3.060 -1.066 1.00 0.00 H new ATOM 0 HD11 ILE A 25 5.405 1.048 -2.288 1.00 0.00 H new ATOM 0 HD12 ILE A 25 5.324 2.041 -0.814 1.00 0.00 H new ATOM 0 HD13 ILE A 25 5.121 2.800 -2.411 1.00 0.00 H new ATOM 370 N GLY A 26 9.086 2.733 1.437 1.00 0.00 N ATOM 371 CA GLY A 26 9.808 1.683 2.131 1.00 0.00 C ATOM 372 C GLY A 26 9.058 1.168 3.344 1.00 0.00 C ATOM 373 O GLY A 26 8.893 -0.040 3.514 1.00 0.00 O ATOM 0 H GLY A 26 9.546 3.643 1.440 1.00 0.00 H new ATOM 0 HA2 GLY A 26 9.992 0.857 1.444 1.00 0.00 H new ATOM 0 HA3 GLY A 26 10.782 2.061 2.443 1.00 0.00 H new ATOM 377 N HIS A 27 8.604 2.087 4.191 1.00 0.00 N ATOM 378 CA HIS A 27 7.868 1.719 5.395 1.00 0.00 C ATOM 379 C HIS A 27 6.642 0.881 5.048 1.00 0.00 C ATOM 380 O HIS A 27 6.215 0.031 5.831 1.00 0.00 O ATOM 381 CB HIS A 27 7.444 2.972 6.162 1.00 0.00 C ATOM 382 CG HIS A 27 7.230 2.735 7.625 1.00 0.00 C ATOM 383 ND1 HIS A 27 7.809 3.512 8.606 1.00 0.00 N ATOM 384 CD2 HIS A 27 6.495 1.801 8.273 1.00 0.00 C ATOM 385 CE1 HIS A 27 7.440 3.066 9.794 1.00 0.00 C ATOM 386 NE2 HIS A 27 6.642 2.029 9.619 1.00 0.00 N ATOM 0 H HIS A 27 8.733 3.091 4.066 1.00 0.00 H new ATOM 0 HA HIS A 27 8.527 1.122 6.025 1.00 0.00 H new ATOM 0 HB2 HIS A 27 8.206 3.741 6.035 1.00 0.00 H new ATOM 0 HB3 HIS A 27 6.523 3.360 5.727 1.00 0.00 H new ATOM 0 HD2 HIS A 27 5.903 1.022 7.816 1.00 0.00 H new ATOM 0 HE1 HIS A 27 7.740 3.479 10.746 1.00 0.00 H new ATOM 0 HE2 HIS A 27 6.205 1.485 10.363 1.00 0.00 H new ATOM 394 N LEU A 28 6.078 1.127 3.870 1.00 0.00 N ATOM 395 CA LEU A 28 4.899 0.395 3.419 1.00 0.00 C ATOM 396 C LEU A 28 5.294 -0.924 2.764 1.00 0.00 C ATOM 397 O LEU A 28 4.634 -1.945 2.953 1.00 0.00 O ATOM 398 CB LEU A 28 4.093 1.245 2.435 1.00 0.00 C ATOM 399 CG LEU A 28 2.925 0.543 1.742 1.00 0.00 C ATOM 400 CD1 LEU A 28 1.882 0.110 2.760 1.00 0.00 C ATOM 401 CD2 LEU A 28 2.303 1.452 0.692 1.00 0.00 C ATOM 0 H LEU A 28 6.418 1.827 3.211 1.00 0.00 H new ATOM 0 HA LEU A 28 4.282 0.176 4.291 1.00 0.00 H new ATOM 0 HB2 LEU A 28 3.704 2.112 2.969 1.00 0.00 H new ATOM 0 HB3 LEU A 28 4.772 1.620 1.669 1.00 0.00 H new ATOM 0 HG LEU A 28 3.307 -0.347 1.243 1.00 0.00 H new ATOM 0 HD11 LEU A 28 1.058 -0.388 2.248 1.00 0.00 H new ATOM 0 HD12 LEU A 28 2.334 -0.578 3.474 1.00 0.00 H new ATOM 0 HD13 LEU A 28 1.504 0.985 3.289 1.00 0.00 H new ATOM 0 HD21 LEU A 28 1.473 0.936 0.209 1.00 0.00 H new ATOM 0 HD22 LEU A 28 1.936 2.361 1.169 1.00 0.00 H new ATOM 0 HD23 LEU A 28 3.053 1.711 -0.055 1.00 0.00 H new ATOM 413 N ASN A 29 6.377 -0.895 1.994 1.00 0.00 N ATOM 414 CA ASN A 29 6.862 -2.090 1.312 1.00 0.00 C ATOM 415 C ASN A 29 6.949 -3.269 2.275 1.00 0.00 C ATOM 416 O ASN A 29 6.688 -4.411 1.898 1.00 0.00 O ATOM 417 CB ASN A 29 8.234 -1.825 0.688 1.00 0.00 C ATOM 418 CG ASN A 29 8.132 -1.300 -0.731 1.00 0.00 C ATOM 419 OD1 ASN A 29 7.285 -1.740 -1.508 1.00 0.00 O ATOM 420 ND2 ASN A 29 8.999 -0.355 -1.076 1.00 0.00 N ATOM 0 H ASN A 29 6.935 -0.058 1.827 1.00 0.00 H new ATOM 0 HA ASN A 29 6.153 -2.340 0.523 1.00 0.00 H new ATOM 0 HB2 ASN A 29 8.776 -1.105 1.301 1.00 0.00 H new ATOM 0 HB3 ASN A 29 8.815 -2.747 0.691 1.00 0.00 H new ATOM 0 HD21 ASN A 29 8.979 0.036 -2.018 1.00 0.00 H new ATOM 0 HD22 ASN A 29 9.684 -0.020 -0.399 1.00 0.00 H new ATOM 427 N GLN A 30 7.316 -2.984 3.520 1.00 0.00 N ATOM 428 CA GLN A 30 7.436 -4.021 4.538 1.00 0.00 C ATOM 429 C GLN A 30 6.102 -4.254 5.238 1.00 0.00 C ATOM 430 O GLN A 30 5.670 -5.395 5.410 1.00 0.00 O ATOM 431 CB GLN A 30 8.504 -3.637 5.564 1.00 0.00 C ATOM 432 CG GLN A 30 8.745 -4.704 6.619 1.00 0.00 C ATOM 433 CD GLN A 30 9.858 -4.334 7.580 1.00 0.00 C ATOM 434 OE1 GLN A 30 9.632 -3.639 8.571 1.00 0.00 O ATOM 435 NE2 GLN A 30 11.069 -4.797 7.291 1.00 0.00 N ATOM 0 H GLN A 30 7.535 -2.044 3.848 1.00 0.00 H new ATOM 0 HA GLN A 30 7.733 -4.946 4.044 1.00 0.00 H new ATOM 0 HB2 GLN A 30 9.440 -3.435 5.043 1.00 0.00 H new ATOM 0 HB3 GLN A 30 8.207 -2.711 6.057 1.00 0.00 H new ATOM 0 HG2 GLN A 30 7.825 -4.869 7.180 1.00 0.00 H new ATOM 0 HG3 GLN A 30 8.992 -5.645 6.128 1.00 0.00 H new ATOM 0 HE21 GLN A 30 11.211 -5.370 6.459 1.00 0.00 H new ATOM 0 HE22 GLN A 30 11.857 -4.580 7.901 1.00 0.00 H new ATOM 444 N HIS A 31 5.453 -3.167 5.642 1.00 0.00 N ATOM 445 CA HIS A 31 4.167 -3.253 6.324 1.00 0.00 C ATOM 446 C HIS A 31 3.168 -4.062 5.501 1.00 0.00 C ATOM 447 O HIS A 31 2.611 -5.051 5.979 1.00 0.00 O ATOM 448 CB HIS A 31 3.611 -1.853 6.589 1.00 0.00 C ATOM 449 CG HIS A 31 2.190 -1.853 7.062 1.00 0.00 C ATOM 450 ND1 HIS A 31 1.840 -1.776 8.394 1.00 0.00 N ATOM 451 CD2 HIS A 31 1.027 -1.918 6.373 1.00 0.00 C ATOM 452 CE1 HIS A 31 0.524 -1.796 8.503 1.00 0.00 C ATOM 453 NE2 HIS A 31 0.007 -1.882 7.291 1.00 0.00 N ATOM 0 H HIS A 31 5.797 -2.216 5.509 1.00 0.00 H new ATOM 0 HA HIS A 31 4.322 -3.760 7.276 1.00 0.00 H new ATOM 0 HB2 HIS A 31 4.234 -1.359 7.335 1.00 0.00 H new ATOM 0 HB3 HIS A 31 3.681 -1.264 5.674 1.00 0.00 H new ATOM 0 HD1 HIS A 31 2.495 -1.713 9.173 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.921 -1.986 5.300 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -0.034 -1.750 9.426 1.00 0.00 H new