USER MOD reduce.3.24.130724 H: found=0, std=0, add=179, rem=0, adj=6 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 147:sc= 0.341 USER MOD Set 1.2: A 18 CYS SG : rot -34:sc= -1.61 USER MOD Set 1.3: A 31 HIS : no HE2:sc= -1.44 K(o=-2.7,f=-3.6) USER MOD Single : A 11 LYS NZ :NH3+ -156:sc= -0.364 (180deg=-1.27) USER MOD Single : A 13 TYR OH : rot 0:sc= -0.168 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 K(o=0,f=-0.66) USER MOD Single : A 27 HIS : no HD1:sc= 0 X(o=0,f=-0.00012) USER MOD Single : A 29 ASN : amide:sc= -1.86! X(o=-1.9!,f=-1.4) USER MOD Single : A 30 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 106 N LYS A 11 -2.553 12.793 1.581 1.00 0.00 N ATOM 107 CA LYS A 11 -1.816 11.671 2.150 1.00 0.00 C ATOM 108 C LYS A 11 -1.019 10.941 1.073 1.00 0.00 C ATOM 109 O LYS A 11 -1.370 10.951 -0.107 1.00 0.00 O ATOM 110 CB LYS A 11 -2.778 10.698 2.835 1.00 0.00 C ATOM 111 CG LYS A 11 -3.884 10.194 1.925 1.00 0.00 C ATOM 112 CD LYS A 11 -5.149 9.879 2.706 1.00 0.00 C ATOM 113 CE LYS A 11 -6.023 11.113 2.873 1.00 0.00 C ATOM 114 NZ LYS A 11 -5.611 11.929 4.049 1.00 0.00 N ATOM 0 HA LYS A 11 -1.118 12.064 2.889 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -2.212 9.846 3.212 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -3.226 11.190 3.698 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -4.102 10.945 1.165 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -3.546 9.300 1.401 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -5.712 9.100 2.191 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -4.884 9.484 3.687 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -5.968 11.722 1.971 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -7.063 10.808 2.989 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -6.418 12.497 4.377 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -5.296 11.300 4.815 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -4.831 12.561 3.777 1.00 0.00 H new ATOM 128 N PRO A 12 0.078 10.291 1.486 1.00 0.00 N ATOM 129 CA PRO A 12 0.946 9.542 0.573 1.00 0.00 C ATOM 130 C PRO A 12 0.277 8.278 0.044 1.00 0.00 C ATOM 131 O PRO A 12 -0.401 8.306 -0.984 1.00 0.00 O ATOM 132 CB PRO A 12 2.153 9.183 1.443 1.00 0.00 C ATOM 133 CG PRO A 12 1.627 9.181 2.837 1.00 0.00 C ATOM 134 CD PRO A 12 0.557 10.236 2.878 1.00 0.00 C ATOM 0 HA PRO A 12 1.201 10.122 -0.314 1.00 0.00 H new ATOM 0 HB2 PRO A 12 2.561 8.209 1.172 1.00 0.00 H new ATOM 0 HB3 PRO A 12 2.957 9.909 1.324 1.00 0.00 H new ATOM 0 HG2 PRO A 12 1.222 8.204 3.100 1.00 0.00 H new ATOM 0 HG3 PRO A 12 2.419 9.400 3.553 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -0.244 9.970 3.568 1.00 0.00 H new ATOM 0 HD3 PRO A 12 0.953 11.197 3.205 1.00 0.00 H new ATOM 142 N TYR A 13 0.471 7.171 0.751 1.00 0.00 N ATOM 143 CA TYR A 13 -0.112 5.895 0.352 1.00 0.00 C ATOM 144 C TYR A 13 -1.271 5.515 1.268 1.00 0.00 C ATOM 145 O TYR A 13 -1.412 6.055 2.364 1.00 0.00 O ATOM 146 CB TYR A 13 0.951 4.796 0.373 1.00 0.00 C ATOM 147 CG TYR A 13 1.959 4.906 -0.749 1.00 0.00 C ATOM 148 CD1 TYR A 13 2.982 5.844 -0.701 1.00 0.00 C ATOM 149 CD2 TYR A 13 1.888 4.070 -1.857 1.00 0.00 C ATOM 150 CE1 TYR A 13 3.904 5.949 -1.724 1.00 0.00 C ATOM 151 CE2 TYR A 13 2.807 4.166 -2.884 1.00 0.00 C ATOM 152 CZ TYR A 13 3.813 5.108 -2.813 1.00 0.00 C ATOM 153 OH TYR A 13 4.730 5.208 -3.834 1.00 0.00 O ATOM 0 H TYR A 13 1.028 7.131 1.604 1.00 0.00 H new ATOM 0 HA TYR A 13 -0.495 6.001 -0.663 1.00 0.00 H new ATOM 0 HB2 TYR A 13 1.477 4.829 1.327 1.00 0.00 H new ATOM 0 HB3 TYR A 13 0.459 3.825 0.314 1.00 0.00 H new ATOM 0 HD1 TYR A 13 3.058 6.503 0.151 1.00 0.00 H new ATOM 0 HD2 TYR A 13 1.101 3.333 -1.916 1.00 0.00 H new ATOM 0 HE1 TYR A 13 4.692 6.686 -1.671 1.00 0.00 H new ATOM 0 HE2 TYR A 13 2.739 3.508 -3.737 1.00 0.00 H new ATOM 0 HH TYR A 13 5.371 5.920 -3.629 1.00 0.00 H new ATOM 163 N GLU A 14 -2.099 4.582 0.808 1.00 0.00 N ATOM 164 CA GLU A 14 -3.246 4.130 1.585 1.00 0.00 C ATOM 165 C GLU A 14 -3.399 2.614 1.498 1.00 0.00 C ATOM 166 O GLU A 14 -3.575 2.058 0.413 1.00 0.00 O ATOM 167 CB GLU A 14 -4.525 4.812 1.094 1.00 0.00 C ATOM 168 CG GLU A 14 -5.792 4.256 1.722 1.00 0.00 C ATOM 169 CD GLU A 14 -7.018 5.084 1.392 1.00 0.00 C ATOM 170 OE1 GLU A 14 -6.865 6.297 1.137 1.00 0.00 O ATOM 171 OE2 GLU A 14 -8.132 4.518 1.389 1.00 0.00 O ATOM 0 H GLU A 14 -1.996 4.125 -0.098 1.00 0.00 H new ATOM 0 HA GLU A 14 -3.076 4.402 2.627 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -4.462 5.879 1.307 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -4.590 4.706 0.011 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -5.945 3.233 1.377 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -5.668 4.213 2.804 1.00 0.00 H new ATOM 178 N CYS A 15 -3.331 1.951 2.647 1.00 0.00 N ATOM 179 CA CYS A 15 -3.461 0.499 2.702 1.00 0.00 C ATOM 180 C CYS A 15 -4.896 0.070 2.409 1.00 0.00 C ATOM 181 O CYS A 15 -5.818 0.886 2.436 1.00 0.00 O ATOM 182 CB CYS A 15 -3.032 -0.020 4.075 1.00 0.00 C ATOM 183 SG CYS A 15 -2.753 -1.819 4.136 1.00 0.00 S ATOM 0 H CYS A 15 -3.187 2.396 3.553 1.00 0.00 H new ATOM 0 HA CYS A 15 -2.810 0.071 1.940 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.116 0.489 4.374 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -3.796 0.243 4.806 1.00 0.00 H new ATOM 0 HG CYS A 15 -1.798 -2.082 4.978 1.00 0.00 H new ATOM 188 N LYS A 16 -5.077 -1.216 2.130 1.00 0.00 N ATOM 189 CA LYS A 16 -6.399 -1.756 1.834 1.00 0.00 C ATOM 190 C LYS A 16 -6.938 -2.555 3.017 1.00 0.00 C ATOM 191 O LYS A 16 -8.130 -2.851 3.084 1.00 0.00 O ATOM 192 CB LYS A 16 -6.342 -2.645 0.589 1.00 0.00 C ATOM 193 CG LYS A 16 -5.719 -1.963 -0.617 1.00 0.00 C ATOM 194 CD LYS A 16 -6.765 -1.246 -1.454 1.00 0.00 C ATOM 195 CE LYS A 16 -6.952 0.194 -1.001 1.00 0.00 C ATOM 196 NZ LYS A 16 -6.037 1.124 -1.719 1.00 0.00 N ATOM 0 H LYS A 16 -4.325 -1.904 2.103 1.00 0.00 H new ATOM 0 HA LYS A 16 -7.072 -0.919 1.646 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -5.773 -3.545 0.821 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -7.353 -2.964 0.334 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -4.966 -1.249 -0.284 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -5.206 -2.704 -1.230 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -6.467 -1.263 -2.502 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -7.715 -1.777 -1.384 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -7.985 0.497 -1.171 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -6.772 0.264 0.072 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -6.195 2.095 -1.382 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -5.050 0.850 -1.536 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -6.226 1.077 -2.741 1.00 0.00 H new ATOM 210 N GLU A 17 -6.052 -2.898 3.947 1.00 0.00 N ATOM 211 CA GLU A 17 -6.441 -3.661 5.127 1.00 0.00 C ATOM 212 C GLU A 17 -6.682 -2.737 6.317 1.00 0.00 C ATOM 213 O GLU A 17 -7.798 -2.644 6.830 1.00 0.00 O ATOM 214 CB GLU A 17 -5.362 -4.689 5.475 1.00 0.00 C ATOM 215 CG GLU A 17 -4.797 -5.412 4.264 1.00 0.00 C ATOM 216 CD GLU A 17 -5.732 -6.481 3.734 1.00 0.00 C ATOM 217 OE1 GLU A 17 -6.914 -6.164 3.485 1.00 0.00 O ATOM 218 OE2 GLU A 17 -5.282 -7.634 3.567 1.00 0.00 O ATOM 0 H GLU A 17 -5.061 -2.660 3.906 1.00 0.00 H new ATOM 0 HA GLU A 17 -7.371 -4.183 4.901 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -4.549 -4.187 6.000 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -5.780 -5.423 6.164 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -4.595 -4.688 3.475 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -3.843 -5.868 4.530 1.00 0.00 H new ATOM 225 N CYS A 18 -5.628 -2.055 6.752 1.00 0.00 N ATOM 226 CA CYS A 18 -5.722 -1.139 7.882 1.00 0.00 C ATOM 227 C CYS A 18 -5.849 0.305 7.403 1.00 0.00 C ATOM 228 O CYS A 18 -6.069 1.217 8.200 1.00 0.00 O ATOM 229 CB CYS A 18 -4.496 -1.282 8.786 1.00 0.00 C ATOM 230 SG CYS A 18 -2.919 -0.881 7.969 1.00 0.00 S ATOM 0 H CYS A 18 -4.698 -2.120 6.338 1.00 0.00 H new ATOM 0 HA CYS A 18 -6.616 -1.395 8.451 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -4.619 -0.633 9.653 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -4.450 -2.305 9.158 1.00 0.00 H new ATOM 0 HG CYS A 18 -2.976 -1.232 6.719 1.00 0.00 H new ATOM 235 N ARG A 19 -5.708 0.503 6.097 1.00 0.00 N ATOM 236 CA ARG A 19 -5.805 1.835 5.511 1.00 0.00 C ATOM 237 C ARG A 19 -4.773 2.776 6.127 1.00 0.00 C ATOM 238 O ARG A 19 -5.010 3.977 6.254 1.00 0.00 O ATOM 239 CB ARG A 19 -7.211 2.402 5.712 1.00 0.00 C ATOM 240 CG ARG A 19 -8.312 1.511 5.159 1.00 0.00 C ATOM 241 CD ARG A 19 -8.636 0.370 6.110 1.00 0.00 C ATOM 242 NE ARG A 19 -9.907 -0.271 5.784 1.00 0.00 N ATOM 243 CZ ARG A 19 -10.607 -0.997 6.648 1.00 0.00 C ATOM 244 NH1 ARG A 19 -10.162 -1.174 7.884 1.00 0.00 N ATOM 245 NH2 ARG A 19 -11.755 -1.548 6.276 1.00 0.00 N ATOM 0 H ARG A 19 -5.526 -0.242 5.424 1.00 0.00 H new ATOM 0 HA ARG A 19 -5.603 1.751 4.443 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -7.382 2.558 6.777 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -7.271 3.379 5.233 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -9.209 2.105 4.983 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -8.004 1.106 4.195 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -7.837 -0.370 6.073 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -8.673 0.749 7.131 1.00 0.00 H new ATOM 0 HE ARG A 19 -10.277 -0.155 4.841 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -9.280 -0.752 8.174 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -10.702 -1.732 8.545 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -12.101 -1.414 5.326 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -12.292 -2.105 6.940 1.00 0.00 H new ATOM 259 N LYS A 20 -3.627 2.221 6.507 1.00 0.00 N ATOM 260 CA LYS A 20 -2.558 3.009 7.108 1.00 0.00 C ATOM 261 C LYS A 20 -1.730 3.711 6.036 1.00 0.00 C ATOM 262 O LYS A 20 -1.421 3.129 4.995 1.00 0.00 O ATOM 263 CB LYS A 20 -1.655 2.115 7.961 1.00 0.00 C ATOM 264 CG LYS A 20 -0.570 2.877 8.703 1.00 0.00 C ATOM 265 CD LYS A 20 -0.042 2.084 9.886 1.00 0.00 C ATOM 266 CE LYS A 20 -0.832 2.379 11.152 1.00 0.00 C ATOM 267 NZ LYS A 20 -0.007 2.191 12.378 1.00 0.00 N ATOM 0 H LYS A 20 -3.415 1.228 6.409 1.00 0.00 H new ATOM 0 HA LYS A 20 -3.014 3.767 7.744 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -2.269 1.577 8.684 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -1.188 1.367 7.320 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.249 3.103 8.020 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -0.967 3.831 9.051 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -0.094 1.018 9.663 1.00 0.00 H new ATOM 0 HD3 LYS A 20 1.009 2.325 10.047 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -1.203 3.403 11.118 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -1.703 1.725 11.197 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -0.582 2.402 13.219 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 0.327 1.207 12.424 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 0.811 2.833 12.348 1.00 0.00 H new ATOM 281 N THR A 21 -1.372 4.964 6.297 1.00 0.00 N ATOM 282 CA THR A 21 -0.580 5.745 5.355 1.00 0.00 C ATOM 283 C THR A 21 0.911 5.603 5.640 1.00 0.00 C ATOM 284 O THR A 21 1.307 5.126 6.704 1.00 0.00 O ATOM 285 CB THR A 21 -0.961 7.237 5.402 1.00 0.00 C ATOM 286 OG1 THR A 21 -0.725 7.762 6.713 1.00 0.00 O ATOM 287 CG2 THR A 21 -2.422 7.434 5.026 1.00 0.00 C ATOM 0 H THR A 21 -1.618 5.460 7.154 1.00 0.00 H new ATOM 0 HA THR A 21 -0.796 5.354 4.361 1.00 0.00 H new ATOM 0 HB THR A 21 -0.342 7.771 4.681 1.00 0.00 H new ATOM 0 HG1 THR A 21 -0.968 8.711 6.734 1.00 0.00 H new ATOM 0 HG21 THR A 21 -2.668 8.495 5.066 1.00 0.00 H new ATOM 0 HG22 THR A 21 -2.591 7.060 4.016 1.00 0.00 H new ATOM 0 HG23 THR A 21 -3.055 6.888 5.726 1.00 0.00 H new ATOM 295 N PHE A 22 1.734 6.022 4.684 1.00 0.00 N ATOM 296 CA PHE A 22 3.182 5.941 4.834 1.00 0.00 C ATOM 297 C PHE A 22 3.875 7.018 4.004 1.00 0.00 C ATOM 298 O PHE A 22 3.708 7.081 2.786 1.00 0.00 O ATOM 299 CB PHE A 22 3.683 4.557 4.414 1.00 0.00 C ATOM 300 CG PHE A 22 3.102 3.437 5.229 1.00 0.00 C ATOM 301 CD1 PHE A 22 1.770 3.083 5.094 1.00 0.00 C ATOM 302 CD2 PHE A 22 3.890 2.739 6.130 1.00 0.00 C ATOM 303 CE1 PHE A 22 1.233 2.053 5.842 1.00 0.00 C ATOM 304 CE2 PHE A 22 3.358 1.707 6.881 1.00 0.00 C ATOM 305 CZ PHE A 22 2.028 1.364 6.738 1.00 0.00 C ATOM 0 H PHE A 22 1.423 6.421 3.798 1.00 0.00 H new ATOM 0 HA PHE A 22 3.423 6.104 5.884 1.00 0.00 H new ATOM 0 HB2 PHE A 22 3.441 4.395 3.364 1.00 0.00 H new ATOM 0 HB3 PHE A 22 4.769 4.532 4.498 1.00 0.00 H new ATOM 0 HD1 PHE A 22 1.144 3.618 4.396 1.00 0.00 H new ATOM 0 HD2 PHE A 22 4.931 3.004 6.247 1.00 0.00 H new ATOM 0 HE1 PHE A 22 0.193 1.787 5.727 1.00 0.00 H new ATOM 0 HE2 PHE A 22 3.982 1.169 7.579 1.00 0.00 H new ATOM 0 HZ PHE A 22 1.610 0.559 7.325 1.00 0.00 H new ATOM 315 N ILE A 23 4.652 7.864 4.673 1.00 0.00 N ATOM 316 CA ILE A 23 5.370 8.937 3.999 1.00 0.00 C ATOM 317 C ILE A 23 6.137 8.412 2.790 1.00 0.00 C ATOM 318 O ILE A 23 6.119 9.018 1.720 1.00 0.00 O ATOM 319 CB ILE A 23 6.355 9.641 4.951 1.00 0.00 C ATOM 320 CG1 ILE A 23 5.610 10.209 6.161 1.00 0.00 C ATOM 321 CG2 ILE A 23 7.104 10.744 4.218 1.00 0.00 C ATOM 322 CD1 ILE A 23 6.484 10.377 7.384 1.00 0.00 C ATOM 0 H ILE A 23 4.800 7.826 5.682 1.00 0.00 H new ATOM 0 HA ILE A 23 4.621 9.656 3.667 1.00 0.00 H new ATOM 0 HB ILE A 23 7.081 8.909 5.305 1.00 0.00 H new ATOM 0 HG12 ILE A 23 5.183 11.176 5.894 1.00 0.00 H new ATOM 0 HG13 ILE A 23 4.777 9.550 6.407 1.00 0.00 H new ATOM 0 HG21 ILE A 23 7.796 11.232 4.904 1.00 0.00 H new ATOM 0 HG22 ILE A 23 7.661 10.314 3.385 1.00 0.00 H new ATOM 0 HG23 ILE A 23 6.392 11.477 3.838 1.00 0.00 H new ATOM 0 HD11 ILE A 23 5.890 10.784 8.203 1.00 0.00 H new ATOM 0 HD12 ILE A 23 6.890 9.409 7.677 1.00 0.00 H new ATOM 0 HD13 ILE A 23 7.302 11.060 7.155 1.00 0.00 H new ATOM 334 N GLN A 24 6.809 7.279 2.970 1.00 0.00 N ATOM 335 CA GLN A 24 7.582 6.670 1.894 1.00 0.00 C ATOM 336 C GLN A 24 7.003 5.313 1.508 1.00 0.00 C ATOM 337 O GLN A 24 6.372 4.642 2.325 1.00 0.00 O ATOM 338 CB GLN A 24 9.044 6.514 2.313 1.00 0.00 C ATOM 339 CG GLN A 24 9.707 7.823 2.708 1.00 0.00 C ATOM 340 CD GLN A 24 11.121 7.630 3.220 1.00 0.00 C ATOM 341 OE1 GLN A 24 11.432 6.622 3.855 1.00 0.00 O ATOM 342 NE2 GLN A 24 11.988 8.597 2.945 1.00 0.00 N ATOM 0 H GLN A 24 6.834 6.765 3.850 1.00 0.00 H new ATOM 0 HA GLN A 24 7.529 7.327 1.026 1.00 0.00 H new ATOM 0 HB2 GLN A 24 9.101 5.820 3.152 1.00 0.00 H new ATOM 0 HB3 GLN A 24 9.603 6.067 1.491 1.00 0.00 H new ATOM 0 HG2 GLN A 24 9.724 8.491 1.847 1.00 0.00 H new ATOM 0 HG3 GLN A 24 9.109 8.311 3.478 1.00 0.00 H new ATOM 0 HE21 GLN A 24 11.688 9.416 2.416 1.00 0.00 H new ATOM 0 HE22 GLN A 24 12.954 8.521 3.263 1.00 0.00 H new ATOM 351 N ILE A 25 7.220 4.916 0.258 1.00 0.00 N ATOM 352 CA ILE A 25 6.721 3.639 -0.235 1.00 0.00 C ATOM 353 C ILE A 25 7.412 2.472 0.461 1.00 0.00 C ATOM 354 O ILE A 25 6.818 1.413 0.660 1.00 0.00 O ATOM 355 CB ILE A 25 6.921 3.506 -1.756 1.00 0.00 C ATOM 356 CG1 ILE A 25 6.436 2.137 -2.238 1.00 0.00 C ATOM 357 CG2 ILE A 25 8.384 3.714 -2.118 1.00 0.00 C ATOM 358 CD1 ILE A 25 6.224 2.064 -3.734 1.00 0.00 C ATOM 0 H ILE A 25 7.738 5.461 -0.431 1.00 0.00 H new ATOM 0 HA ILE A 25 5.654 3.611 -0.013 1.00 0.00 H new ATOM 0 HB ILE A 25 6.331 4.275 -2.254 1.00 0.00 H new ATOM 0 HG12 ILE A 25 7.162 1.379 -1.945 1.00 0.00 H new ATOM 0 HG13 ILE A 25 5.501 1.894 -1.734 1.00 0.00 H new ATOM 0 HG21 ILE A 25 8.509 3.617 -3.196 1.00 0.00 H new ATOM 0 HG22 ILE A 25 8.698 4.709 -1.804 1.00 0.00 H new ATOM 0 HG23 ILE A 25 8.994 2.965 -1.613 1.00 0.00 H new ATOM 0 HD11 ILE A 25 5.881 1.066 -4.005 1.00 0.00 H new ATOM 0 HD12 ILE A 25 5.475 2.798 -4.032 1.00 0.00 H new ATOM 0 HD13 ILE A 25 7.163 2.276 -4.245 1.00 0.00 H new ATOM 370 N GLY A 26 8.673 2.675 0.832 1.00 0.00 N ATOM 371 CA GLY A 26 9.425 1.631 1.505 1.00 0.00 C ATOM 372 C GLY A 26 8.790 1.210 2.815 1.00 0.00 C ATOM 373 O GLY A 26 8.491 0.033 3.019 1.00 0.00 O ATOM 0 H GLY A 26 9.187 3.543 0.679 1.00 0.00 H new ATOM 0 HA2 GLY A 26 9.504 0.764 0.849 1.00 0.00 H new ATOM 0 HA3 GLY A 26 10.439 1.982 1.693 1.00 0.00 H new ATOM 377 N HIS A 27 8.583 2.174 3.707 1.00 0.00 N ATOM 378 CA HIS A 27 7.979 1.897 5.006 1.00 0.00 C ATOM 379 C HIS A 27 6.695 1.089 4.846 1.00 0.00 C ATOM 380 O HIS A 27 6.357 0.266 5.698 1.00 0.00 O ATOM 381 CB HIS A 27 7.686 3.203 5.744 1.00 0.00 C ATOM 382 CG HIS A 27 8.879 3.776 6.445 1.00 0.00 C ATOM 383 ND1 HIS A 27 8.852 4.194 7.759 1.00 0.00 N ATOM 384 CD2 HIS A 27 10.141 3.998 6.008 1.00 0.00 C ATOM 385 CE1 HIS A 27 10.044 4.649 8.099 1.00 0.00 C ATOM 386 NE2 HIS A 27 10.845 4.541 7.054 1.00 0.00 N ATOM 0 H HIS A 27 8.824 3.153 3.554 1.00 0.00 H new ATOM 0 HA HIS A 27 8.686 1.309 5.591 1.00 0.00 H new ATOM 0 HB2 HIS A 27 7.307 3.936 5.032 1.00 0.00 H new ATOM 0 HB3 HIS A 27 6.895 3.029 6.474 1.00 0.00 H new ATOM 0 HD2 HIS A 27 10.523 3.787 5.020 1.00 0.00 H new ATOM 0 HE1 HIS A 27 10.318 5.043 9.067 1.00 0.00 H new ATOM 0 HE2 HIS A 27 11.827 4.816 7.029 1.00 0.00 H new ATOM 394 N LEU A 28 5.982 1.330 3.752 1.00 0.00 N ATOM 395 CA LEU A 28 4.734 0.626 3.481 1.00 0.00 C ATOM 396 C LEU A 28 5.005 -0.764 2.913 1.00 0.00 C ATOM 397 O LEU A 28 4.399 -1.747 3.337 1.00 0.00 O ATOM 398 CB LEU A 28 3.873 1.429 2.504 1.00 0.00 C ATOM 399 CG LEU A 28 2.642 0.712 1.948 1.00 0.00 C ATOM 400 CD1 LEU A 28 1.666 0.382 3.067 1.00 0.00 C ATOM 401 CD2 LEU A 28 1.967 1.562 0.882 1.00 0.00 C ATOM 0 H LEU A 28 6.247 2.008 3.038 1.00 0.00 H new ATOM 0 HA LEU A 28 4.197 0.516 4.423 1.00 0.00 H new ATOM 0 HB2 LEU A 28 3.543 2.339 3.005 1.00 0.00 H new ATOM 0 HB3 LEU A 28 4.499 1.736 1.666 1.00 0.00 H new ATOM 0 HG LEU A 28 2.965 -0.222 1.489 1.00 0.00 H new ATOM 0 HD11 LEU A 28 0.796 -0.128 2.653 1.00 0.00 H new ATOM 0 HD12 LEU A 28 2.153 -0.266 3.796 1.00 0.00 H new ATOM 0 HD13 LEU A 28 1.348 1.303 3.556 1.00 0.00 H new ATOM 0 HD21 LEU A 28 1.093 1.037 0.497 1.00 0.00 H new ATOM 0 HD22 LEU A 28 1.657 2.512 1.317 1.00 0.00 H new ATOM 0 HD23 LEU A 28 2.667 1.747 0.067 1.00 0.00 H new ATOM 413 N ASN A 29 5.921 -0.837 1.953 1.00 0.00 N ATOM 414 CA ASN A 29 6.274 -2.107 1.328 1.00 0.00 C ATOM 415 C ASN A 29 6.441 -3.201 2.378 1.00 0.00 C ATOM 416 O ASN A 29 5.835 -4.268 2.277 1.00 0.00 O ATOM 417 CB ASN A 29 7.564 -1.959 0.519 1.00 0.00 C ATOM 418 CG ASN A 29 7.301 -1.557 -0.919 1.00 0.00 C ATOM 419 OD1 ASN A 29 6.378 -2.062 -1.559 1.00 0.00 O ATOM 420 ND2 ASN A 29 8.115 -0.642 -1.436 1.00 0.00 N ATOM 0 H ASN A 29 6.432 -0.032 1.591 1.00 0.00 H new ATOM 0 HA ASN A 29 5.463 -2.392 0.657 1.00 0.00 H new ATOM 0 HB2 ASN A 29 8.202 -1.212 0.991 1.00 0.00 H new ATOM 0 HB3 ASN A 29 8.110 -2.902 0.536 1.00 0.00 H new ATOM 0 HD21 ASN A 29 7.987 -0.332 -2.399 1.00 0.00 H new ATOM 0 HD22 ASN A 29 8.867 -0.250 -0.869 1.00 0.00 H new ATOM 427 N GLN A 30 7.266 -2.929 3.383 1.00 0.00 N ATOM 428 CA GLN A 30 7.512 -3.891 4.451 1.00 0.00 C ATOM 429 C GLN A 30 6.258 -4.104 5.292 1.00 0.00 C ATOM 430 O GLN A 30 5.987 -5.214 5.751 1.00 0.00 O ATOM 431 CB GLN A 30 8.662 -3.414 5.340 1.00 0.00 C ATOM 432 CG GLN A 30 9.068 -4.423 6.402 1.00 0.00 C ATOM 433 CD GLN A 30 10.215 -3.933 7.265 1.00 0.00 C ATOM 434 OE1 GLN A 30 10.146 -2.854 7.854 1.00 0.00 O ATOM 435 NE2 GLN A 30 11.277 -4.725 7.343 1.00 0.00 N ATOM 0 H GLN A 30 7.776 -2.051 3.481 1.00 0.00 H new ATOM 0 HA GLN A 30 7.786 -4.842 3.993 1.00 0.00 H new ATOM 0 HB2 GLN A 30 9.526 -3.190 4.714 1.00 0.00 H new ATOM 0 HB3 GLN A 30 8.372 -2.483 5.827 1.00 0.00 H new ATOM 0 HG2 GLN A 30 8.209 -4.643 7.036 1.00 0.00 H new ATOM 0 HG3 GLN A 30 9.355 -5.357 5.919 1.00 0.00 H new ATOM 0 HE21 GLN A 30 11.291 -5.611 6.838 1.00 0.00 H new ATOM 0 HE22 GLN A 30 12.080 -4.448 7.908 1.00 0.00 H new ATOM 444 N HIS A 31 5.495 -3.033 5.490 1.00 0.00 N ATOM 445 CA HIS A 31 4.269 -3.103 6.276 1.00 0.00 C ATOM 446 C HIS A 31 3.311 -4.141 5.697 1.00 0.00 C ATOM 447 O HIS A 31 2.613 -4.836 6.435 1.00 0.00 O ATOM 448 CB HIS A 31 3.589 -1.735 6.322 1.00 0.00 C ATOM 449 CG HIS A 31 2.122 -1.804 6.620 1.00 0.00 C ATOM 450 ND1 HIS A 31 1.616 -1.846 7.901 1.00 0.00 N ATOM 451 CD2 HIS A 31 1.052 -1.838 5.792 1.00 0.00 C ATOM 452 CE1 HIS A 31 0.297 -1.903 7.849 1.00 0.00 C ATOM 453 NE2 HIS A 31 -0.071 -1.899 6.581 1.00 0.00 N ATOM 0 H HIS A 31 5.705 -2.107 5.117 1.00 0.00 H new ATOM 0 HA HIS A 31 4.533 -3.403 7.290 1.00 0.00 H new ATOM 0 HB2 HIS A 31 4.077 -1.121 7.080 1.00 0.00 H new ATOM 0 HB3 HIS A 31 3.734 -1.234 5.365 1.00 0.00 H new ATOM 0 HD1 HIS A 31 2.173 -1.835 8.756 1.00 0.00 H new ATOM 0 HD2 HIS A 31 1.076 -1.820 4.712 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -0.367 -1.946 8.699 1.00 0.00 H new