USER MOD reduce.3.24.130724 H: found=0, std=0, add=206, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 201 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 166:sc= -1.24 USER MOD Set 1.2: A 18 CYS SG : rot -52:sc= 0.553 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -1.53 K(o=-2.4,f=-5.4) USER MOD Set 1.4: A 35 HIS : no HE2:sc= -0.235 X(o=-2.4,f=-2.8) USER MOD Single : A 14 LYS NZ :NH3+ -146:sc= -0.0712 (180deg=-1.39!) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ -173:sc= 0.219 (180deg=0.188) USER MOD Single : A 24 GLN : amide:sc=-0.000345 X(o=-0.00035,f=0.0081) USER MOD Single : A 25 ASN : amide:sc= -0.304 K(o=-0.3,f=-1.3) USER MOD Single : A 27 HIS :FLIP no HD1:sc= -1.11 F(o=-3!,f=-1.1) USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 121 N PRO A 12 -8.752 -5.268 -3.510 1.00 0.00 N ATOM 122 CA PRO A 12 -8.817 -4.704 -4.862 1.00 0.00 C ATOM 123 C PRO A 12 -7.753 -3.637 -5.096 1.00 0.00 C ATOM 124 O PRO A 12 -7.160 -3.563 -6.172 1.00 0.00 O ATOM 125 CB PRO A 12 -10.216 -4.087 -4.922 1.00 0.00 C ATOM 126 CG PRO A 12 -10.561 -3.790 -3.504 1.00 0.00 C ATOM 127 CD PRO A 12 -9.903 -4.866 -2.684 1.00 0.00 C ATOM 0 HA PRO A 12 -8.636 -5.458 -5.628 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -10.224 -3.182 -5.529 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -10.934 -4.776 -5.368 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -10.201 -2.803 -3.213 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -11.641 -3.792 -3.356 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -9.588 -4.493 -1.710 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -10.578 -5.702 -2.502 1.00 0.00 H new ATOM 135 N PHE A 13 -7.516 -2.812 -4.082 1.00 0.00 N ATOM 136 CA PHE A 13 -6.524 -1.748 -4.177 1.00 0.00 C ATOM 137 C PHE A 13 -5.114 -2.299 -3.984 1.00 0.00 C ATOM 138 O PHE A 13 -4.819 -2.940 -2.975 1.00 0.00 O ATOM 139 CB PHE A 13 -6.806 -0.663 -3.136 1.00 0.00 C ATOM 140 CG PHE A 13 -8.216 -0.145 -3.177 1.00 0.00 C ATOM 141 CD1 PHE A 13 -8.607 0.761 -4.149 1.00 0.00 C ATOM 142 CD2 PHE A 13 -9.149 -0.564 -2.243 1.00 0.00 C ATOM 143 CE1 PHE A 13 -9.903 1.239 -4.190 1.00 0.00 C ATOM 144 CE2 PHE A 13 -10.447 -0.090 -2.279 1.00 0.00 C ATOM 145 CZ PHE A 13 -10.824 0.814 -3.253 1.00 0.00 C ATOM 0 H PHE A 13 -7.998 -2.860 -3.184 1.00 0.00 H new ATOM 0 HA PHE A 13 -6.592 -1.312 -5.174 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -6.603 -1.062 -2.142 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -6.118 0.167 -3.293 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -7.891 1.098 -4.884 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -8.859 -1.269 -1.478 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -10.195 1.944 -4.954 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -11.166 -0.426 -1.546 1.00 0.00 H new ATOM 0 HZ PHE A 13 -11.837 1.188 -3.282 1.00 0.00 H new ATOM 155 N LYS A 14 -4.248 -2.047 -4.959 1.00 0.00 N ATOM 156 CA LYS A 14 -2.869 -2.516 -4.898 1.00 0.00 C ATOM 157 C LYS A 14 -1.911 -1.465 -5.451 1.00 0.00 C ATOM 158 O LYS A 14 -1.949 -1.139 -6.638 1.00 0.00 O ATOM 159 CB LYS A 14 -2.718 -3.822 -5.682 1.00 0.00 C ATOM 160 CG LYS A 14 -1.289 -4.332 -5.744 1.00 0.00 C ATOM 161 CD LYS A 14 -1.237 -5.801 -6.132 1.00 0.00 C ATOM 162 CE LYS A 14 -1.287 -5.980 -7.642 1.00 0.00 C ATOM 163 NZ LYS A 14 -2.671 -5.834 -8.173 1.00 0.00 N ATOM 0 H LYS A 14 -4.477 -1.520 -5.802 1.00 0.00 H new ATOM 0 HA LYS A 14 -2.619 -2.695 -3.852 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -3.348 -4.585 -5.225 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -3.086 -3.671 -6.697 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -0.723 -3.744 -6.466 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -0.810 -4.194 -4.775 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -0.324 -6.250 -5.741 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -2.073 -6.329 -5.674 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -0.637 -5.245 -8.116 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -0.900 -6.965 -7.904 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -2.801 -6.473 -8.983 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -3.356 -6.075 -7.428 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -2.824 -4.852 -8.479 1.00 0.00 H new ATOM 177 N CYS A 15 -1.052 -0.940 -4.584 1.00 0.00 N ATOM 178 CA CYS A 15 -0.084 0.073 -4.985 1.00 0.00 C ATOM 179 C CYS A 15 0.628 -0.333 -6.272 1.00 0.00 C ATOM 180 O CYS A 15 1.062 -1.476 -6.420 1.00 0.00 O ATOM 181 CB CYS A 15 0.941 0.298 -3.871 1.00 0.00 C ATOM 182 SG CYS A 15 2.086 1.681 -4.182 1.00 0.00 S ATOM 0 H CYS A 15 -1.007 -1.200 -3.599 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.623 1.003 -5.167 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.411 0.482 -2.936 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.520 -0.615 -3.735 1.00 0.00 H new ATOM 0 HG CYS A 15 2.702 1.990 -3.080 1.00 0.00 H new ATOM 187 N LYS A 16 0.744 0.610 -7.200 1.00 0.00 N ATOM 188 CA LYS A 16 1.404 0.352 -8.475 1.00 0.00 C ATOM 189 C LYS A 16 2.870 0.770 -8.423 1.00 0.00 C ATOM 190 O LYS A 16 3.475 1.074 -9.450 1.00 0.00 O ATOM 191 CB LYS A 16 0.690 1.100 -9.603 1.00 0.00 C ATOM 192 CG LYS A 16 -0.765 0.700 -9.772 1.00 0.00 C ATOM 193 CD LYS A 16 -0.895 -0.660 -10.438 1.00 0.00 C ATOM 194 CE LYS A 16 -2.347 -0.995 -10.743 1.00 0.00 C ATOM 195 NZ LYS A 16 -2.771 -0.469 -12.070 1.00 0.00 N ATOM 0 H LYS A 16 0.390 1.561 -7.094 1.00 0.00 H new ATOM 0 HA LYS A 16 1.356 -0.719 -8.670 1.00 0.00 H new ATOM 0 HB2 LYS A 16 0.743 2.171 -9.408 1.00 0.00 H new ATOM 0 HB3 LYS A 16 1.219 0.920 -10.539 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -1.253 0.677 -8.797 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -1.283 1.450 -10.370 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -0.316 -0.671 -11.362 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -0.472 -1.426 -9.788 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -2.483 -2.076 -10.721 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -2.987 -0.578 -9.966 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -3.766 -0.718 -12.240 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -2.666 0.566 -12.083 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -2.177 -0.887 -12.815 1.00 0.00 H new ATOM 209 N GLU A 17 3.436 0.780 -7.219 1.00 0.00 N ATOM 210 CA GLU A 17 4.831 1.160 -7.035 1.00 0.00 C ATOM 211 C GLU A 17 5.599 0.067 -6.296 1.00 0.00 C ATOM 212 O GLU A 17 6.711 -0.296 -6.682 1.00 0.00 O ATOM 213 CB GLU A 17 4.927 2.477 -6.263 1.00 0.00 C ATOM 214 CG GLU A 17 4.644 3.703 -7.115 1.00 0.00 C ATOM 215 CD GLU A 17 5.770 4.015 -8.082 1.00 0.00 C ATOM 216 OE1 GLU A 17 5.912 3.281 -9.082 1.00 0.00 O ATOM 217 OE2 GLU A 17 6.508 4.992 -7.838 1.00 0.00 O ATOM 0 H GLU A 17 2.950 0.529 -6.358 1.00 0.00 H new ATOM 0 HA GLU A 17 5.278 1.292 -8.020 1.00 0.00 H new ATOM 0 HB2 GLU A 17 4.224 2.453 -5.431 1.00 0.00 H new ATOM 0 HB3 GLU A 17 5.925 2.565 -5.834 1.00 0.00 H new ATOM 0 HG2 GLU A 17 3.722 3.546 -7.675 1.00 0.00 H new ATOM 0 HG3 GLU A 17 4.480 4.562 -6.465 1.00 0.00 H new ATOM 224 N CYS A 18 4.999 -0.452 -5.230 1.00 0.00 N ATOM 225 CA CYS A 18 5.624 -1.501 -4.435 1.00 0.00 C ATOM 226 C CYS A 18 4.856 -2.814 -4.565 1.00 0.00 C ATOM 227 O CYS A 18 5.446 -3.871 -4.782 1.00 0.00 O ATOM 228 CB CYS A 18 5.695 -1.083 -2.965 1.00 0.00 C ATOM 229 SG CYS A 18 4.079 -0.673 -2.230 1.00 0.00 S ATOM 0 H CYS A 18 4.079 -0.162 -4.897 1.00 0.00 H new ATOM 0 HA CYS A 18 6.635 -1.653 -4.812 1.00 0.00 H new ATOM 0 HB2 CYS A 18 6.149 -1.890 -2.390 1.00 0.00 H new ATOM 0 HB3 CYS A 18 6.353 -0.218 -2.875 1.00 0.00 H new ATOM 0 HG CYS A 18 3.472 0.200 -2.977 1.00 0.00 H new ATOM 234 N GLY A 19 3.535 -2.736 -4.431 1.00 0.00 N ATOM 235 CA GLY A 19 2.708 -3.923 -4.537 1.00 0.00 C ATOM 236 C GLY A 19 1.892 -4.175 -3.285 1.00 0.00 C ATOM 237 O GLY A 19 1.402 -5.283 -3.065 1.00 0.00 O ATOM 0 H GLY A 19 3.024 -1.872 -4.251 1.00 0.00 H new ATOM 0 HA2 GLY A 19 2.037 -3.819 -5.390 1.00 0.00 H new ATOM 0 HA3 GLY A 19 3.342 -4.787 -4.734 1.00 0.00 H new ATOM 241 N LYS A 20 1.745 -3.144 -2.459 1.00 0.00 N ATOM 242 CA LYS A 20 0.983 -3.257 -1.221 1.00 0.00 C ATOM 243 C LYS A 20 -0.515 -3.166 -1.494 1.00 0.00 C ATOM 244 O LYS A 20 -0.978 -2.243 -2.163 1.00 0.00 O ATOM 245 CB LYS A 20 1.401 -2.160 -0.239 1.00 0.00 C ATOM 246 CG LYS A 20 1.195 -2.538 1.218 1.00 0.00 C ATOM 247 CD LYS A 20 -0.186 -2.137 1.707 1.00 0.00 C ATOM 248 CE LYS A 20 -0.455 -2.663 3.109 1.00 0.00 C ATOM 249 NZ LYS A 20 -0.713 -4.129 3.111 1.00 0.00 N ATOM 0 H LYS A 20 2.144 -2.220 -2.625 1.00 0.00 H new ATOM 0 HA LYS A 20 1.196 -4.231 -0.780 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.453 -1.922 -0.399 1.00 0.00 H new ATOM 0 HB3 LYS A 20 0.833 -1.255 -0.455 1.00 0.00 H new ATOM 0 HG2 LYS A 20 1.327 -3.613 1.338 1.00 0.00 H new ATOM 0 HG3 LYS A 20 1.954 -2.053 1.832 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -0.274 -1.051 1.702 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -0.942 -2.521 1.022 1.00 0.00 H new ATOM 0 HE2 LYS A 20 0.399 -2.444 3.749 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -1.313 -2.143 3.534 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -1.008 -4.428 4.062 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -1.467 -4.350 2.429 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 0.155 -4.635 2.843 1.00 0.00 H new ATOM 263 N ALA A 21 -1.266 -4.129 -0.971 1.00 0.00 N ATOM 264 CA ALA A 21 -2.712 -4.154 -1.155 1.00 0.00 C ATOM 265 C ALA A 21 -3.426 -3.477 0.010 1.00 0.00 C ATOM 266 O ALA A 21 -2.924 -3.460 1.134 1.00 0.00 O ATOM 267 CB ALA A 21 -3.199 -5.587 -1.313 1.00 0.00 C ATOM 0 H ALA A 21 -0.898 -4.902 -0.417 1.00 0.00 H new ATOM 0 HA ALA A 21 -2.947 -3.599 -2.063 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -4.280 -5.591 -1.450 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -2.722 -6.040 -2.182 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -2.944 -6.158 -0.420 1.00 0.00 H new ATOM 273 N PHE A 22 -4.600 -2.918 -0.267 1.00 0.00 N ATOM 274 CA PHE A 22 -5.382 -2.237 0.758 1.00 0.00 C ATOM 275 C PHE A 22 -6.852 -2.636 0.675 1.00 0.00 C ATOM 276 O PHE A 22 -7.316 -3.129 -0.354 1.00 0.00 O ATOM 277 CB PHE A 22 -5.245 -0.720 0.611 1.00 0.00 C ATOM 278 CG PHE A 22 -3.839 -0.269 0.337 1.00 0.00 C ATOM 279 CD1 PHE A 22 -3.289 -0.399 -0.928 1.00 0.00 C ATOM 280 CD2 PHE A 22 -3.067 0.285 1.346 1.00 0.00 C ATOM 281 CE1 PHE A 22 -1.995 0.015 -1.183 1.00 0.00 C ATOM 282 CE2 PHE A 22 -1.773 0.702 1.096 1.00 0.00 C ATOM 283 CZ PHE A 22 -1.236 0.566 -0.169 1.00 0.00 C ATOM 0 H PHE A 22 -5.030 -2.923 -1.192 1.00 0.00 H new ATOM 0 HA PHE A 22 -4.996 -2.537 1.732 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -5.891 -0.382 -0.199 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -5.600 -0.241 1.523 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -3.878 -0.829 -1.724 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -3.481 0.392 2.338 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -1.578 -0.092 -2.174 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -1.182 1.134 1.890 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.225 0.890 -0.365 1.00 0.00 H new ATOM 293 N ARG A 23 -7.581 -2.421 1.766 1.00 0.00 N ATOM 294 CA ARG A 23 -8.998 -2.760 1.818 1.00 0.00 C ATOM 295 C ARG A 23 -9.850 -1.619 1.271 1.00 0.00 C ATOM 296 O ARG A 23 -10.792 -1.845 0.512 1.00 0.00 O ATOM 297 CB ARG A 23 -9.415 -3.079 3.255 1.00 0.00 C ATOM 298 CG ARG A 23 -9.049 -4.487 3.697 1.00 0.00 C ATOM 299 CD ARG A 23 -9.454 -4.740 5.140 1.00 0.00 C ATOM 300 NE ARG A 23 -9.127 -6.096 5.571 1.00 0.00 N ATOM 301 CZ ARG A 23 -9.904 -7.149 5.341 1.00 0.00 C ATOM 302 NH1 ARG A 23 -11.049 -7.001 4.687 1.00 0.00 N ATOM 303 NH2 ARG A 23 -9.537 -8.352 5.764 1.00 0.00 N ATOM 0 H ARG A 23 -7.213 -2.014 2.626 1.00 0.00 H new ATOM 0 HA ARG A 23 -9.159 -3.641 1.196 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -8.945 -2.362 3.928 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -10.493 -2.946 3.350 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -9.539 -5.212 3.048 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -7.975 -4.636 3.588 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -8.951 -4.023 5.789 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -10.526 -4.573 5.250 1.00 0.00 H new ATOM 0 HE ARG A 23 -8.254 -6.243 6.077 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -11.334 -6.078 4.360 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -11.644 -7.810 4.511 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -8.657 -8.469 6.267 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -10.135 -9.159 5.587 1.00 0.00 H new ATOM 317 N GLN A 24 -9.512 -0.394 1.662 1.00 0.00 N ATOM 318 CA GLN A 24 -10.248 0.781 1.211 1.00 0.00 C ATOM 319 C GLN A 24 -9.344 1.716 0.414 1.00 0.00 C ATOM 320 O GLN A 24 -8.144 1.802 0.669 1.00 0.00 O ATOM 321 CB GLN A 24 -10.843 1.526 2.407 1.00 0.00 C ATOM 322 CG GLN A 24 -11.729 0.657 3.285 1.00 0.00 C ATOM 323 CD GLN A 24 -12.994 0.212 2.579 1.00 0.00 C ATOM 324 OE1 GLN A 24 -13.064 -0.896 2.045 1.00 0.00 O ATOM 325 NE2 GLN A 24 -14.003 1.075 2.571 1.00 0.00 N ATOM 0 H GLN A 24 -8.734 -0.190 2.289 1.00 0.00 H new ATOM 0 HA GLN A 24 -11.057 0.445 0.562 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -10.032 1.932 3.012 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -11.425 2.373 2.044 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -11.168 -0.221 3.604 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -11.996 1.210 4.186 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -13.902 1.982 3.026 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -14.879 0.831 2.110 1.00 0.00 H new ATOM 334 N ASN A 25 -9.930 2.415 -0.553 1.00 0.00 N ATOM 335 CA ASN A 25 -9.177 3.343 -1.389 1.00 0.00 C ATOM 336 C ASN A 25 -8.469 4.392 -0.536 1.00 0.00 C ATOM 337 O ASN A 25 -7.349 4.802 -0.842 1.00 0.00 O ATOM 338 CB ASN A 25 -10.107 4.029 -2.392 1.00 0.00 C ATOM 339 CG ASN A 25 -11.134 4.916 -1.715 1.00 0.00 C ATOM 340 OD1 ASN A 25 -12.061 4.430 -1.067 1.00 0.00 O ATOM 341 ND2 ASN A 25 -10.972 6.226 -1.862 1.00 0.00 N ATOM 0 H ASN A 25 -10.923 2.356 -0.777 1.00 0.00 H new ATOM 0 HA ASN A 25 -8.424 2.773 -1.933 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -9.513 4.627 -3.083 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -10.620 3.272 -2.985 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -11.631 6.873 -1.429 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -10.189 6.585 -2.408 1.00 0.00 H new ATOM 348 N ILE A 26 -9.129 4.819 0.535 1.00 0.00 N ATOM 349 CA ILE A 26 -8.563 5.818 1.433 1.00 0.00 C ATOM 350 C ILE A 26 -7.168 5.412 1.896 1.00 0.00 C ATOM 351 O ILE A 26 -6.291 6.258 2.076 1.00 0.00 O ATOM 352 CB ILE A 26 -9.458 6.038 2.666 1.00 0.00 C ATOM 353 CG1 ILE A 26 -8.705 6.836 3.734 1.00 0.00 C ATOM 354 CG2 ILE A 26 -9.926 4.703 3.226 1.00 0.00 C ATOM 355 CD1 ILE A 26 -9.604 7.400 4.811 1.00 0.00 C ATOM 0 H ILE A 26 -10.056 4.489 0.802 1.00 0.00 H new ATOM 0 HA ILE A 26 -8.500 6.749 0.870 1.00 0.00 H new ATOM 0 HB ILE A 26 -10.335 6.610 2.363 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -7.957 6.193 4.197 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -8.169 7.655 3.254 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -10.558 4.875 4.097 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -10.495 4.169 2.465 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -9.061 4.107 3.517 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -9.004 7.953 5.533 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -10.336 8.069 4.360 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -10.121 6.585 5.317 1.00 0.00 H new ATOM 367 N HIS A 27 -6.969 4.112 2.087 1.00 0.00 N ATOM 368 CA HIS A 27 -5.679 3.592 2.528 1.00 0.00 C ATOM 369 C HIS A 27 -4.629 3.744 1.432 1.00 0.00 C ATOM 370 O HIS A 27 -3.555 4.303 1.659 1.00 0.00 O ATOM 371 CB HIS A 27 -5.807 2.122 2.928 1.00 0.00 C ATOM 372 CG HIS A 27 -6.704 1.898 4.106 1.00 0.00 C ATOM 373 ND1 HIS A 27 -7.557 2.735 4.741 1.00 0.00 N flip ATOM 374 CD2 HIS A 27 -6.790 0.691 4.768 1.00 0.00 C flip ATOM 375 CE1 HIS A 27 -8.138 2.026 5.764 1.00 0.00 C flip ATOM 376 NE2 HIS A 27 -7.658 0.795 5.758 1.00 0.00 N flip ATOM 0 H HIS A 27 -7.684 3.399 1.943 1.00 0.00 H new ATOM 0 HA HIS A 27 -5.360 4.170 3.395 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -6.188 1.555 2.079 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -4.816 1.728 3.156 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -6.234 -0.200 4.516 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -8.868 2.412 6.460 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -7.914 0.051 6.408 1.00 0.00 H new ATOM 384 N LEU A 28 -4.945 3.243 0.243 1.00 0.00 N ATOM 385 CA LEU A 28 -4.029 3.322 -0.889 1.00 0.00 C ATOM 386 C LEU A 28 -3.539 4.752 -1.094 1.00 0.00 C ATOM 387 O LEU A 28 -2.335 5.005 -1.141 1.00 0.00 O ATOM 388 CB LEU A 28 -4.714 2.818 -2.161 1.00 0.00 C ATOM 389 CG LEU A 28 -4.038 3.194 -3.481 1.00 0.00 C ATOM 390 CD1 LEU A 28 -2.680 2.519 -3.596 1.00 0.00 C ATOM 391 CD2 LEU A 28 -4.924 2.818 -4.659 1.00 0.00 C ATOM 0 H LEU A 28 -5.829 2.778 0.038 1.00 0.00 H new ATOM 0 HA LEU A 28 -3.168 2.690 -0.673 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -4.782 1.731 -2.107 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -5.734 3.201 -2.176 1.00 0.00 H new ATOM 0 HG LEU A 28 -3.887 4.273 -3.496 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -2.214 2.798 -4.541 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -2.044 2.838 -2.770 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -2.807 1.437 -3.560 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -4.428 3.093 -5.590 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -5.107 1.743 -4.648 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -5.873 3.348 -4.584 1.00 0.00 H new ATOM 403 N ALA A 29 -4.479 5.683 -1.213 1.00 0.00 N ATOM 404 CA ALA A 29 -4.143 7.088 -1.409 1.00 0.00 C ATOM 405 C ALA A 29 -3.260 7.603 -0.277 1.00 0.00 C ATOM 406 O ALA A 29 -2.398 8.456 -0.489 1.00 0.00 O ATOM 407 CB ALA A 29 -5.410 7.924 -1.515 1.00 0.00 C ATOM 0 H ALA A 29 -5.480 5.490 -1.177 1.00 0.00 H new ATOM 0 HA ALA A 29 -3.584 7.177 -2.341 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -5.144 8.971 -1.661 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -6.004 7.579 -2.361 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -5.991 7.822 -0.598 1.00 0.00 H new ATOM 413 N SER A 30 -3.481 7.081 0.925 1.00 0.00 N ATOM 414 CA SER A 30 -2.708 7.492 2.091 1.00 0.00 C ATOM 415 C SER A 30 -1.347 6.803 2.111 1.00 0.00 C ATOM 416 O SER A 30 -0.448 7.201 2.852 1.00 0.00 O ATOM 417 CB SER A 30 -3.474 7.170 3.376 1.00 0.00 C ATOM 418 OG SER A 30 -3.134 8.075 4.412 1.00 0.00 O ATOM 0 H SER A 30 -4.189 6.372 1.117 1.00 0.00 H new ATOM 0 HA SER A 30 -2.550 8.569 2.030 1.00 0.00 H new ATOM 0 HB2 SER A 30 -4.546 7.217 3.185 1.00 0.00 H new ATOM 0 HB3 SER A 30 -3.250 6.151 3.691 1.00 0.00 H new ATOM 0 HG SER A 30 -3.638 7.849 5.222 1.00 0.00 H new ATOM 424 N HIS A 31 -1.203 5.767 1.290 1.00 0.00 N ATOM 425 CA HIS A 31 0.049 5.022 1.212 1.00 0.00 C ATOM 426 C HIS A 31 0.931 5.558 0.089 1.00 0.00 C ATOM 427 O HIS A 31 2.112 5.843 0.294 1.00 0.00 O ATOM 428 CB HIS A 31 -0.231 3.536 0.991 1.00 0.00 C ATOM 429 CG HIS A 31 0.974 2.756 0.564 1.00 0.00 C ATOM 430 ND1 HIS A 31 1.797 2.095 1.452 1.00 0.00 N ATOM 431 CD2 HIS A 31 1.494 2.532 -0.665 1.00 0.00 C ATOM 432 CE1 HIS A 31 2.771 1.500 0.787 1.00 0.00 C ATOM 433 NE2 HIS A 31 2.610 1.749 -0.500 1.00 0.00 N ATOM 0 H HIS A 31 -1.937 5.425 0.670 1.00 0.00 H new ATOM 0 HA HIS A 31 0.578 5.148 2.157 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -0.623 3.108 1.914 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.009 3.430 0.235 1.00 0.00 H new ATOM 0 HD2 HIS A 31 1.104 2.901 -1.602 1.00 0.00 H new ATOM 0 HE1 HIS A 31 3.564 0.910 1.222 1.00 0.00 H new ATOM 0 HE2 HIS A 31 3.216 1.414 -1.249 1.00 0.00 H new ATOM 441 N LEU A 32 0.351 5.693 -1.099 1.00 0.00 N ATOM 442 CA LEU A 32 1.084 6.195 -2.256 1.00 0.00 C ATOM 443 C LEU A 32 1.928 7.410 -1.882 1.00 0.00 C ATOM 444 O LEU A 32 3.072 7.541 -2.316 1.00 0.00 O ATOM 445 CB LEU A 32 0.114 6.560 -3.381 1.00 0.00 C ATOM 446 CG LEU A 32 -0.715 5.409 -3.952 1.00 0.00 C ATOM 447 CD1 LEU A 32 -1.949 5.943 -4.663 1.00 0.00 C ATOM 448 CD2 LEU A 32 0.125 4.564 -4.898 1.00 0.00 C ATOM 0 H LEU A 32 -0.625 5.462 -1.286 1.00 0.00 H new ATOM 0 HA LEU A 32 1.751 5.405 -2.602 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -0.569 7.325 -3.011 1.00 0.00 H new ATOM 0 HB3 LEU A 32 0.684 7.009 -4.194 1.00 0.00 H new ATOM 0 HG LEU A 32 -1.041 4.777 -3.126 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -2.527 5.110 -5.063 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -2.561 6.504 -3.957 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -1.644 6.598 -5.479 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -0.482 3.750 -5.295 1.00 0.00 H new ATOM 0 HD22 LEU A 32 0.482 5.184 -5.720 1.00 0.00 H new ATOM 0 HD23 LEU A 32 0.977 4.152 -4.358 1.00 0.00 H new ATOM 460 N ARG A 33 1.355 8.294 -1.072 1.00 0.00 N ATOM 461 CA ARG A 33 2.054 9.498 -0.638 1.00 0.00 C ATOM 462 C ARG A 33 3.437 9.156 -0.092 1.00 0.00 C ATOM 463 O ARG A 33 4.396 9.901 -0.294 1.00 0.00 O ATOM 464 CB ARG A 33 1.239 10.230 0.429 1.00 0.00 C ATOM 465 CG ARG A 33 1.267 9.552 1.789 1.00 0.00 C ATOM 466 CD ARG A 33 0.484 10.345 2.824 1.00 0.00 C ATOM 467 NE ARG A 33 1.304 11.370 3.463 1.00 0.00 N ATOM 468 CZ ARG A 33 0.803 12.439 4.072 1.00 0.00 C ATOM 469 NH1 ARG A 33 -0.510 12.621 4.125 1.00 0.00 N ATOM 470 NH2 ARG A 33 1.614 13.328 4.631 1.00 0.00 N ATOM 0 H ARG A 33 0.409 8.199 -0.703 1.00 0.00 H new ATOM 0 HA ARG A 33 2.175 10.150 -1.503 1.00 0.00 H new ATOM 0 HB2 ARG A 33 1.620 11.246 0.531 1.00 0.00 H new ATOM 0 HB3 ARG A 33 0.205 10.309 0.093 1.00 0.00 H new ATOM 0 HG2 ARG A 33 0.849 8.549 1.705 1.00 0.00 H new ATOM 0 HG3 ARG A 33 2.300 9.440 2.120 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -0.376 10.814 2.346 1.00 0.00 H new ATOM 0 HD3 ARG A 33 0.096 9.666 3.583 1.00 0.00 H new ATOM 0 HE ARG A 33 2.318 11.259 3.441 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -1.137 11.939 3.698 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -0.893 13.443 4.593 1.00 0.00 H new ATOM 0 HH21 ARG A 33 2.624 13.191 4.594 1.00 0.00 H new ATOM 0 HH22 ARG A 33 1.227 14.148 5.098 1.00 0.00 H new ATOM 484 N ILE A 34 3.531 8.026 0.601 1.00 0.00 N ATOM 485 CA ILE A 34 4.796 7.586 1.176 1.00 0.00 C ATOM 486 C ILE A 34 5.882 7.495 0.109 1.00 0.00 C ATOM 487 O ILE A 34 7.069 7.637 0.403 1.00 0.00 O ATOM 488 CB ILE A 34 4.654 6.217 1.867 1.00 0.00 C ATOM 489 CG1 ILE A 34 4.663 5.094 0.828 1.00 0.00 C ATOM 490 CG2 ILE A 34 3.379 6.171 2.695 1.00 0.00 C ATOM 491 CD1 ILE A 34 6.045 4.558 0.528 1.00 0.00 C ATOM 0 H ILE A 34 2.746 7.399 0.778 1.00 0.00 H new ATOM 0 HA ILE A 34 5.082 8.331 1.919 1.00 0.00 H new ATOM 0 HB ILE A 34 5.503 6.074 2.536 1.00 0.00 H new ATOM 0 HG12 ILE A 34 4.035 4.277 1.183 1.00 0.00 H new ATOM 0 HG13 ILE A 34 4.216 5.462 -0.096 1.00 0.00 H new ATOM 0 HG21 ILE A 34 3.293 5.197 3.177 1.00 0.00 H new ATOM 0 HG22 ILE A 34 3.411 6.951 3.456 1.00 0.00 H new ATOM 0 HG23 ILE A 34 2.518 6.332 2.046 1.00 0.00 H new ATOM 0 HD11 ILE A 34 5.974 3.765 -0.217 1.00 0.00 H new ATOM 0 HD12 ILE A 34 6.672 5.362 0.143 1.00 0.00 H new ATOM 0 HD13 ILE A 34 6.487 4.160 1.441 1.00 0.00 H new ATOM 503 N HIS A 35 5.467 7.258 -1.132 1.00 0.00 N ATOM 504 CA HIS A 35 6.405 7.150 -2.244 1.00 0.00 C ATOM 505 C HIS A 35 6.887 8.529 -2.684 1.00 0.00 C ATOM 506 O HIS A 35 8.038 8.696 -3.087 1.00 0.00 O ATOM 507 CB HIS A 35 5.751 6.426 -3.421 1.00 0.00 C ATOM 508 CG HIS A 35 5.639 4.945 -3.226 1.00 0.00 C ATOM 509 ND1 HIS A 35 6.718 4.090 -3.317 1.00 0.00 N ATOM 510 CD2 HIS A 35 4.568 4.167 -2.942 1.00 0.00 C ATOM 511 CE1 HIS A 35 6.315 2.851 -3.099 1.00 0.00 C ATOM 512 NE2 HIS A 35 5.015 2.871 -2.869 1.00 0.00 N ATOM 0 H HIS A 35 4.488 7.137 -1.392 1.00 0.00 H new ATOM 0 HA HIS A 35 7.267 6.574 -1.906 1.00 0.00 H new ATOM 0 HB2 HIS A 35 4.755 6.839 -3.583 1.00 0.00 H new ATOM 0 HB3 HIS A 35 6.329 6.623 -4.324 1.00 0.00 H new ATOM 0 HD1 HIS A 35 7.677 4.371 -3.521 1.00 0.00 H new ATOM 0 HD2 HIS A 35 3.552 4.503 -2.799 1.00 0.00 H new ATOM 0 HE1 HIS A 35 6.942 1.972 -3.107 1.00 0.00 H new