USER MOD reduce.3.24.130724 H: found=0, std=0, add=216, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 213 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 180:sc= -3.41 USER MOD Set 1.2: A 18 CYS SG : rot -55:sc= 0.136 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -3.11 K(o=-9,f=-12!) USER MOD Set 1.4: A 35 HIS :FLIP no HE2:sc= -2.6 F(o=-11!,f=-9) 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 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 ASN : amide:sc= -0.214 K(o=-0.21,f=-1.6!) USER MOD Single : A 29 THR OG1 : rot 180:sc= -0.202 USER MOD Single : A 30 THR OG1 : rot 84:sc= 0.518 USER MOD Single : A 32 GLN : amide:sc= -2.34 K(o=-2.3,f=-3.6!) USER MOD Single : A 36 THR OG1 : rot -45:sc= 1.1 USER MOD ----------------------------------------------------------------- ATOM 117 N LYS A 11 -7.672 3.652 -9.834 1.00 0.00 N ATOM 118 CA LYS A 11 -6.318 3.406 -9.353 1.00 0.00 C ATOM 119 C LYS A 11 -5.830 4.563 -8.486 1.00 0.00 C ATOM 120 O LYS A 11 -4.750 5.116 -8.696 1.00 0.00 O ATOM 121 CB LYS A 11 -5.364 3.202 -10.532 1.00 0.00 C ATOM 122 CG LYS A 11 -5.826 2.135 -11.510 1.00 0.00 C ATOM 123 CD LYS A 11 -4.649 1.445 -12.179 1.00 0.00 C ATOM 124 CE LYS A 11 -5.100 0.580 -13.346 1.00 0.00 C ATOM 125 NZ LYS A 11 -3.996 0.336 -14.315 1.00 0.00 N ATOM 0 HA LYS A 11 -6.334 2.501 -8.746 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -5.250 4.146 -11.064 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -4.380 2.931 -10.150 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -6.431 1.396 -10.985 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -6.463 2.588 -12.270 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -3.940 2.194 -12.532 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -4.124 0.828 -11.449 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -5.470 -0.374 -12.969 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -5.931 1.065 -13.857 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -4.344 -0.257 -15.095 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -3.660 1.244 -14.694 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -3.213 -0.150 -13.834 1.00 0.00 H new ATOM 139 N PRO A 12 -6.643 4.939 -7.487 1.00 0.00 N ATOM 140 CA PRO A 12 -6.314 6.032 -6.568 1.00 0.00 C ATOM 141 C PRO A 12 -5.166 5.675 -5.630 1.00 0.00 C ATOM 142 O PRO A 12 -4.434 6.550 -5.167 1.00 0.00 O ATOM 143 CB PRO A 12 -7.609 6.231 -5.776 1.00 0.00 C ATOM 144 CG PRO A 12 -8.299 4.912 -5.840 1.00 0.00 C ATOM 145 CD PRO A 12 -7.945 4.325 -7.179 1.00 0.00 C ATOM 0 HA PRO A 12 -5.981 6.924 -7.098 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -7.402 6.520 -4.746 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -8.222 7.020 -6.212 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -7.972 4.261 -5.029 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -9.378 5.030 -5.738 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -7.877 3.238 -7.136 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -8.692 4.568 -7.934 1.00 0.00 H new ATOM 153 N TYR A 13 -5.013 4.384 -5.354 1.00 0.00 N ATOM 154 CA TYR A 13 -3.954 3.912 -4.470 1.00 0.00 C ATOM 155 C TYR A 13 -2.613 3.876 -5.196 1.00 0.00 C ATOM 156 O TYR A 13 -2.423 3.105 -6.137 1.00 0.00 O ATOM 157 CB TYR A 13 -4.293 2.521 -3.932 1.00 0.00 C ATOM 158 CG TYR A 13 -5.317 2.534 -2.820 1.00 0.00 C ATOM 159 CD1 TYR A 13 -6.350 3.463 -2.812 1.00 0.00 C ATOM 160 CD2 TYR A 13 -5.250 1.619 -1.777 1.00 0.00 C ATOM 161 CE1 TYR A 13 -7.288 3.479 -1.798 1.00 0.00 C ATOM 162 CE2 TYR A 13 -6.184 1.627 -0.759 1.00 0.00 C ATOM 163 CZ TYR A 13 -7.201 2.559 -0.774 1.00 0.00 C ATOM 164 OH TYR A 13 -8.133 2.572 0.239 1.00 0.00 O ATOM 0 H TYR A 13 -5.609 3.646 -5.730 1.00 0.00 H new ATOM 0 HA TYR A 13 -3.875 4.608 -3.635 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -4.666 1.905 -4.750 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -3.380 2.049 -3.568 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -6.421 4.185 -3.612 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -4.454 0.889 -1.762 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -8.085 4.208 -1.807 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -6.118 0.908 0.044 1.00 0.00 H new ATOM 0 HH TYR A 13 -7.929 1.859 0.880 1.00 0.00 H new ATOM 174 N LYS A 14 -1.685 4.717 -4.753 1.00 0.00 N ATOM 175 CA LYS A 14 -0.359 4.783 -5.357 1.00 0.00 C ATOM 176 C LYS A 14 0.697 4.215 -4.414 1.00 0.00 C ATOM 177 O LYS A 14 0.726 4.543 -3.228 1.00 0.00 O ATOM 178 CB LYS A 14 -0.012 6.229 -5.717 1.00 0.00 C ATOM 179 CG LYS A 14 1.457 6.438 -6.045 1.00 0.00 C ATOM 180 CD LYS A 14 1.683 7.747 -6.783 1.00 0.00 C ATOM 181 CE LYS A 14 3.129 8.204 -6.676 1.00 0.00 C ATOM 182 NZ LYS A 14 3.403 8.881 -5.378 1.00 0.00 N ATOM 0 H LYS A 14 -1.827 5.363 -3.977 1.00 0.00 H new ATOM 0 HA LYS A 14 -0.370 4.181 -6.266 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -0.614 6.536 -6.572 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -0.286 6.878 -4.885 1.00 0.00 H new ATOM 0 HG2 LYS A 14 2.041 6.433 -5.124 1.00 0.00 H new ATOM 0 HG3 LYS A 14 1.816 5.609 -6.655 1.00 0.00 H new ATOM 0 HD2 LYS A 14 1.416 7.625 -7.833 1.00 0.00 H new ATOM 0 HD3 LYS A 14 1.026 8.515 -6.374 1.00 0.00 H new ATOM 0 HE2 LYS A 14 3.790 7.344 -6.784 1.00 0.00 H new ATOM 0 HE3 LYS A 14 3.356 8.885 -7.496 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 4.399 9.177 -5.345 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 2.790 9.716 -5.286 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 3.211 8.223 -4.596 1.00 0.00 H new ATOM 196 N CYS A 15 1.564 3.362 -4.950 1.00 0.00 N ATOM 197 CA CYS A 15 2.624 2.749 -4.158 1.00 0.00 C ATOM 198 C CYS A 15 3.729 3.757 -3.855 1.00 0.00 C ATOM 199 O CYS A 15 4.506 4.126 -4.736 1.00 0.00 O ATOM 200 CB CYS A 15 3.207 1.542 -4.895 1.00 0.00 C ATOM 201 SG CYS A 15 4.398 0.575 -3.912 1.00 0.00 S ATOM 0 H CYS A 15 1.553 3.080 -5.930 1.00 0.00 H new ATOM 0 HA CYS A 15 2.192 2.416 -3.214 1.00 0.00 H new ATOM 0 HB2 CYS A 15 2.391 0.888 -5.203 1.00 0.00 H new ATOM 0 HB3 CYS A 15 3.699 1.888 -5.804 1.00 0.00 H new ATOM 0 HG CYS A 15 4.834 -0.425 -4.619 1.00 0.00 H new ATOM 206 N TYR A 16 3.793 4.198 -2.603 1.00 0.00 N ATOM 207 CA TYR A 16 4.801 5.164 -2.184 1.00 0.00 C ATOM 208 C TYR A 16 6.196 4.549 -2.228 1.00 0.00 C ATOM 209 O TYR A 16 7.200 5.252 -2.110 1.00 0.00 O ATOM 210 CB TYR A 16 4.498 5.669 -0.772 1.00 0.00 C ATOM 211 CG TYR A 16 3.042 6.015 -0.552 1.00 0.00 C ATOM 212 CD1 TYR A 16 2.323 6.719 -1.510 1.00 0.00 C ATOM 213 CD2 TYR A 16 2.387 5.639 0.613 1.00 0.00 C ATOM 214 CE1 TYR A 16 0.994 7.038 -1.314 1.00 0.00 C ATOM 215 CE2 TYR A 16 1.057 5.952 0.818 1.00 0.00 C ATOM 216 CZ TYR A 16 0.365 6.652 -0.148 1.00 0.00 C ATOM 217 OH TYR A 16 -0.959 6.967 0.052 1.00 0.00 O ATOM 0 H TYR A 16 3.159 3.902 -1.861 1.00 0.00 H new ATOM 0 HA TYR A 16 4.772 6.005 -2.877 1.00 0.00 H new ATOM 0 HB2 TYR A 16 4.795 4.907 -0.051 1.00 0.00 H new ATOM 0 HB3 TYR A 16 5.107 6.551 -0.572 1.00 0.00 H new ATOM 0 HD1 TYR A 16 2.812 7.022 -2.424 1.00 0.00 H new ATOM 0 HD2 TYR A 16 2.927 5.092 1.372 1.00 0.00 H new ATOM 0 HE1 TYR A 16 0.450 7.586 -2.069 1.00 0.00 H new ATOM 0 HE2 TYR A 16 0.562 5.650 1.729 1.00 0.00 H new ATOM 0 HH TYR A 16 -1.250 6.622 0.922 1.00 0.00 H new ATOM 227 N GLU A 17 6.250 3.232 -2.399 1.00 0.00 N ATOM 228 CA GLU A 17 7.523 2.521 -2.458 1.00 0.00 C ATOM 229 C GLU A 17 8.217 2.760 -3.796 1.00 0.00 C ATOM 230 O GLU A 17 9.401 3.095 -3.843 1.00 0.00 O ATOM 231 CB GLU A 17 7.305 1.022 -2.244 1.00 0.00 C ATOM 232 CG GLU A 17 6.384 0.701 -1.080 1.00 0.00 C ATOM 233 CD GLU A 17 6.654 -0.666 -0.481 1.00 0.00 C ATOM 234 OE1 GLU A 17 6.047 -1.650 -0.954 1.00 0.00 O ATOM 235 OE2 GLU A 17 7.472 -0.751 0.459 1.00 0.00 O ATOM 0 H GLU A 17 5.428 2.636 -2.499 1.00 0.00 H new ATOM 0 HA GLU A 17 8.162 2.905 -1.663 1.00 0.00 H new ATOM 0 HB2 GLU A 17 6.890 0.590 -3.155 1.00 0.00 H new ATOM 0 HB3 GLU A 17 8.270 0.544 -2.076 1.00 0.00 H new ATOM 0 HG2 GLU A 17 6.502 1.461 -0.308 1.00 0.00 H new ATOM 0 HG3 GLU A 17 5.349 0.747 -1.417 1.00 0.00 H new ATOM 242 N CYS A 18 7.472 2.584 -4.882 1.00 0.00 N ATOM 243 CA CYS A 18 8.014 2.779 -6.222 1.00 0.00 C ATOM 244 C CYS A 18 7.260 3.881 -6.959 1.00 0.00 C ATOM 245 O CYS A 18 7.856 4.683 -7.676 1.00 0.00 O ATOM 246 CB CYS A 18 7.941 1.475 -7.018 1.00 0.00 C ATOM 247 SG CYS A 18 6.244 0.908 -7.362 1.00 0.00 S ATOM 0 H CYS A 18 6.491 2.307 -4.861 1.00 0.00 H new ATOM 0 HA CYS A 18 9.057 3.080 -6.125 1.00 0.00 H new ATOM 0 HB2 CYS A 18 8.467 1.609 -7.963 1.00 0.00 H new ATOM 0 HB3 CYS A 18 8.468 0.696 -6.468 1.00 0.00 H new ATOM 0 HG CYS A 18 5.587 0.802 -6.245 1.00 0.00 H new ATOM 252 N GLY A 19 5.943 3.915 -6.776 1.00 0.00 N ATOM 253 CA GLY A 19 5.129 4.922 -7.430 1.00 0.00 C ATOM 254 C GLY A 19 4.046 4.317 -8.301 1.00 0.00 C ATOM 255 O GLY A 19 3.439 5.007 -9.120 1.00 0.00 O ATOM 0 H GLY A 19 5.426 3.263 -6.186 1.00 0.00 H new ATOM 0 HA2 GLY A 19 4.669 5.560 -6.675 1.00 0.00 H new ATOM 0 HA3 GLY A 19 5.768 5.560 -8.041 1.00 0.00 H new ATOM 259 N LYS A 20 3.805 3.022 -8.128 1.00 0.00 N ATOM 260 CA LYS A 20 2.789 2.322 -8.905 1.00 0.00 C ATOM 261 C LYS A 20 1.389 2.778 -8.507 1.00 0.00 C ATOM 262 O LYS A 20 1.230 3.654 -7.657 1.00 0.00 O ATOM 263 CB LYS A 20 2.919 0.810 -8.709 1.00 0.00 C ATOM 264 CG LYS A 20 3.902 0.155 -9.663 1.00 0.00 C ATOM 265 CD LYS A 20 3.271 -0.109 -11.020 1.00 0.00 C ATOM 266 CE LYS A 20 4.130 -1.038 -11.863 1.00 0.00 C ATOM 267 NZ LYS A 20 3.663 -1.095 -13.276 1.00 0.00 N ATOM 0 H LYS A 20 4.300 2.436 -7.456 1.00 0.00 H new ATOM 0 HA LYS A 20 2.944 2.561 -9.957 1.00 0.00 H new ATOM 0 HB2 LYS A 20 3.233 0.611 -7.684 1.00 0.00 H new ATOM 0 HB3 LYS A 20 1.939 0.350 -8.838 1.00 0.00 H new ATOM 0 HG2 LYS A 20 4.774 0.797 -9.785 1.00 0.00 H new ATOM 0 HG3 LYS A 20 4.254 -0.784 -9.236 1.00 0.00 H new ATOM 0 HD2 LYS A 20 2.283 -0.549 -10.884 1.00 0.00 H new ATOM 0 HD3 LYS A 20 3.129 0.835 -11.546 1.00 0.00 H new ATOM 0 HE2 LYS A 20 5.166 -0.699 -11.836 1.00 0.00 H new ATOM 0 HE3 LYS A 20 4.111 -2.040 -11.434 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 4.274 -1.739 -13.818 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 2.683 -1.442 -13.304 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 3.705 -0.144 -13.694 1.00 0.00 H new ATOM 281 N ALA A 21 0.377 2.178 -9.126 1.00 0.00 N ATOM 282 CA ALA A 21 -1.009 2.521 -8.833 1.00 0.00 C ATOM 283 C ALA A 21 -1.880 1.271 -8.762 1.00 0.00 C ATOM 284 O ALA A 21 -1.523 0.222 -9.297 1.00 0.00 O ATOM 285 CB ALA A 21 -1.547 3.483 -9.881 1.00 0.00 C ATOM 0 H ALA A 21 0.491 1.452 -9.833 1.00 0.00 H new ATOM 0 HA ALA A 21 -1.039 3.009 -7.859 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -2.583 3.731 -9.650 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -0.948 4.393 -9.881 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -1.497 3.015 -10.864 1.00 0.00 H new ATOM 291 N PHE A 22 -3.024 1.391 -8.096 1.00 0.00 N ATOM 292 CA PHE A 22 -3.946 0.270 -7.954 1.00 0.00 C ATOM 293 C PHE A 22 -5.338 0.757 -7.561 1.00 0.00 C ATOM 294 O PHE A 22 -5.481 1.728 -6.818 1.00 0.00 O ATOM 295 CB PHE A 22 -3.425 -0.717 -6.907 1.00 0.00 C ATOM 296 CG PHE A 22 -1.994 -1.119 -7.123 1.00 0.00 C ATOM 297 CD1 PHE A 22 -0.961 -0.378 -6.573 1.00 0.00 C ATOM 298 CD2 PHE A 22 -1.682 -2.239 -7.877 1.00 0.00 C ATOM 299 CE1 PHE A 22 0.357 -0.746 -6.769 1.00 0.00 C ATOM 300 CE2 PHE A 22 -0.366 -2.612 -8.076 1.00 0.00 C ATOM 301 CZ PHE A 22 0.655 -1.864 -7.523 1.00 0.00 C ATOM 0 H PHE A 22 -3.334 2.252 -7.647 1.00 0.00 H new ATOM 0 HA PHE A 22 -4.015 -0.235 -8.917 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -3.523 -0.270 -5.918 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -4.051 -1.610 -6.918 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -1.188 0.498 -5.984 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -2.476 -2.827 -8.314 1.00 0.00 H new ATOM 0 HE1 PHE A 22 1.153 -0.160 -6.333 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -0.136 -3.488 -8.664 1.00 0.00 H new ATOM 0 HZ PHE A 22 1.684 -2.153 -7.680 1.00 0.00 H new ATOM 311 N ARG A 23 -6.361 0.076 -8.067 1.00 0.00 N ATOM 312 CA ARG A 23 -7.741 0.439 -7.772 1.00 0.00 C ATOM 313 C ARG A 23 -8.046 0.257 -6.287 1.00 0.00 C ATOM 314 O ARG A 23 -8.474 1.192 -5.610 1.00 0.00 O ATOM 315 CB ARG A 23 -8.704 -0.406 -8.608 1.00 0.00 C ATOM 316 CG ARG A 23 -8.430 -0.341 -10.102 1.00 0.00 C ATOM 317 CD ARG A 23 -9.632 -0.806 -10.909 1.00 0.00 C ATOM 318 NE ARG A 23 -9.438 -0.609 -12.343 1.00 0.00 N ATOM 319 CZ ARG A 23 -10.075 -1.310 -13.274 1.00 0.00 C ATOM 320 NH1 ARG A 23 -10.942 -2.250 -12.924 1.00 0.00 N ATOM 321 NH2 ARG A 23 -9.845 -1.072 -14.559 1.00 0.00 N ATOM 0 H ARG A 23 -6.260 -0.730 -8.683 1.00 0.00 H new ATOM 0 HA ARG A 23 -7.876 1.490 -8.027 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -8.642 -1.444 -8.280 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -9.724 -0.073 -8.419 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -8.175 0.681 -10.382 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -7.567 -0.962 -10.342 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -9.816 -1.862 -10.710 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -10.519 -0.261 -10.585 1.00 0.00 H new ATOM 0 HE ARG A 23 -8.777 0.106 -12.646 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -11.121 -2.436 -11.937 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -11.430 -2.787 -13.641 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -9.178 -0.350 -14.833 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -10.335 -1.611 -15.273 1.00 0.00 H new ATOM 335 N THR A 24 -7.823 -0.954 -5.787 1.00 0.00 N ATOM 336 CA THR A 24 -8.074 -1.260 -4.385 1.00 0.00 C ATOM 337 C THR A 24 -6.770 -1.376 -3.604 1.00 0.00 C ATOM 338 O THR A 24 -5.685 -1.203 -4.161 1.00 0.00 O ATOM 339 CB THR A 24 -8.870 -2.570 -4.229 1.00 0.00 C ATOM 340 OG1 THR A 24 -8.013 -3.694 -4.460 1.00 0.00 O ATOM 341 CG2 THR A 24 -10.040 -2.611 -5.200 1.00 0.00 C ATOM 0 H THR A 24 -7.469 -1.739 -6.333 1.00 0.00 H new ATOM 0 HA THR A 24 -8.663 -0.435 -3.983 1.00 0.00 H new ATOM 0 HB THR A 24 -9.260 -2.613 -3.212 1.00 0.00 H new ATOM 0 HG1 THR A 24 -8.526 -4.523 -4.357 1.00 0.00 H new ATOM 0 HG21 THR A 24 -10.587 -3.545 -5.071 1.00 0.00 H new ATOM 0 HG22 THR A 24 -10.706 -1.771 -5.003 1.00 0.00 H new ATOM 0 HG23 THR A 24 -9.667 -2.547 -6.222 1.00 0.00 H new ATOM 349 N ARG A 25 -6.882 -1.669 -2.313 1.00 0.00 N ATOM 350 CA ARG A 25 -5.711 -1.807 -1.456 1.00 0.00 C ATOM 351 C ARG A 25 -5.029 -3.154 -1.680 1.00 0.00 C ATOM 352 O ARG A 25 -3.839 -3.215 -1.987 1.00 0.00 O ATOM 353 CB ARG A 25 -6.108 -1.662 0.014 1.00 0.00 C ATOM 354 CG ARG A 25 -4.997 -1.113 0.894 1.00 0.00 C ATOM 355 CD ARG A 25 -3.930 -2.163 1.163 1.00 0.00 C ATOM 356 NE ARG A 25 -2.850 -1.644 1.999 1.00 0.00 N ATOM 357 CZ ARG A 25 -1.802 -0.984 1.520 1.00 0.00 C ATOM 358 NH1 ARG A 25 -1.692 -0.764 0.217 1.00 0.00 N ATOM 359 NH2 ARG A 25 -0.860 -0.543 2.345 1.00 0.00 N ATOM 0 H ARG A 25 -7.772 -1.815 -1.837 1.00 0.00 H new ATOM 0 HA ARG A 25 -5.007 -1.016 -1.715 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -6.974 -1.004 0.084 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -6.415 -2.635 0.396 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -4.544 -0.247 0.412 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -5.417 -0.768 1.839 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -4.385 -3.025 1.652 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -3.519 -2.513 0.216 1.00 0.00 H new ATOM 0 HE ARG A 25 -2.904 -1.797 3.006 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -2.413 -1.102 -0.420 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -0.886 -0.257 -0.148 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -0.941 -0.711 3.348 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -0.055 -0.036 1.976 1.00 0.00 H new ATOM 373 N SER A 26 -5.792 -4.231 -1.522 1.00 0.00 N ATOM 374 CA SER A 26 -5.261 -5.577 -1.703 1.00 0.00 C ATOM 375 C SER A 26 -4.417 -5.663 -2.971 1.00 0.00 C ATOM 376 O SER A 26 -3.360 -6.291 -2.984 1.00 0.00 O ATOM 377 CB SER A 26 -6.402 -6.594 -1.766 1.00 0.00 C ATOM 378 OG SER A 26 -5.975 -7.869 -1.318 1.00 0.00 O ATOM 0 H SER A 26 -6.780 -4.198 -1.269 1.00 0.00 H new ATOM 0 HA SER A 26 -4.625 -5.808 -0.848 1.00 0.00 H new ATOM 0 HB2 SER A 26 -7.234 -6.250 -1.152 1.00 0.00 H new ATOM 0 HB3 SER A 26 -6.770 -6.669 -2.789 1.00 0.00 H new ATOM 0 HG SER A 26 -6.723 -8.500 -1.367 1.00 0.00 H new ATOM 384 N ASN A 27 -4.894 -5.026 -4.036 1.00 0.00 N ATOM 385 CA ASN A 27 -4.185 -5.030 -5.310 1.00 0.00 C ATOM 386 C ASN A 27 -2.871 -4.261 -5.203 1.00 0.00 C ATOM 387 O ASN A 27 -1.893 -4.584 -5.880 1.00 0.00 O ATOM 388 CB ASN A 27 -5.059 -4.418 -6.406 1.00 0.00 C ATOM 389 CG ASN A 27 -4.766 -5.004 -7.774 1.00 0.00 C ATOM 390 OD1 ASN A 27 -3.783 -4.641 -8.419 1.00 0.00 O ATOM 391 ND2 ASN A 27 -5.620 -5.917 -8.222 1.00 0.00 N ATOM 0 H ASN A 27 -5.768 -4.501 -4.042 1.00 0.00 H new ATOM 0 HA ASN A 27 -3.961 -6.065 -5.569 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -6.109 -4.579 -6.162 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -4.900 -3.340 -6.434 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -5.474 -6.347 -9.135 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -6.422 -6.188 -7.653 1.00 0.00 H new ATOM 398 N LEU A 28 -2.855 -3.243 -4.350 1.00 0.00 N ATOM 399 CA LEU A 28 -1.662 -2.428 -4.154 1.00 0.00 C ATOM 400 C LEU A 28 -0.624 -3.174 -3.321 1.00 0.00 C ATOM 401 O LEU A 28 0.538 -3.289 -3.714 1.00 0.00 O ATOM 402 CB LEU A 28 -2.028 -1.109 -3.471 1.00 0.00 C ATOM 403 CG LEU A 28 -0.913 -0.436 -2.670 1.00 0.00 C ATOM 404 CD1 LEU A 28 0.306 -0.198 -3.547 1.00 0.00 C ATOM 405 CD2 LEU A 28 -1.404 0.873 -2.069 1.00 0.00 C ATOM 0 H LEU A 28 -3.655 -2.962 -3.783 1.00 0.00 H new ATOM 0 HA LEU A 28 -1.232 -2.216 -5.133 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -2.372 -0.411 -4.234 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -2.870 -1.290 -2.803 1.00 0.00 H new ATOM 0 HG LEU A 28 -0.624 -1.101 -1.856 1.00 0.00 H new ATOM 0 HD11 LEU A 28 1.089 0.282 -2.959 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.671 -1.151 -3.929 1.00 0.00 H new ATOM 0 HD13 LEU A 28 0.033 0.447 -4.382 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -0.597 1.338 -1.502 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -1.720 1.544 -2.868 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -2.246 0.676 -1.406 1.00 0.00 H new ATOM 417 N THR A 29 -1.050 -3.680 -2.168 1.00 0.00 N ATOM 418 CA THR A 29 -0.159 -4.416 -1.281 1.00 0.00 C ATOM 419 C THR A 29 0.445 -5.625 -1.986 1.00 0.00 C ATOM 420 O THR A 29 1.660 -5.825 -1.969 1.00 0.00 O ATOM 421 CB THR A 29 -0.894 -4.890 -0.013 1.00 0.00 C ATOM 422 OG1 THR A 29 -1.086 -3.789 0.883 1.00 0.00 O ATOM 423 CG2 THR A 29 -0.111 -5.990 0.688 1.00 0.00 C ATOM 0 H THR A 29 -2.007 -3.593 -1.827 1.00 0.00 H new ATOM 0 HA THR A 29 0.638 -3.730 -0.995 1.00 0.00 H new ATOM 0 HB THR A 29 -1.864 -5.289 -0.310 1.00 0.00 H new ATOM 0 HG1 THR A 29 -1.555 -4.098 1.686 1.00 0.00 H new ATOM 0 HG21 THR A 29 -0.650 -6.308 1.580 1.00 0.00 H new ATOM 0 HG22 THR A 29 0.008 -6.838 0.014 1.00 0.00 H new ATOM 0 HG23 THR A 29 0.871 -5.613 0.973 1.00 0.00 H new ATOM 431 N THR A 30 -0.411 -6.431 -2.607 1.00 0.00 N ATOM 432 CA THR A 30 0.038 -7.621 -3.318 1.00 0.00 C ATOM 433 C THR A 30 1.287 -7.331 -4.142 1.00 0.00 C ATOM 434 O THR A 30 2.096 -8.223 -4.397 1.00 0.00 O ATOM 435 CB THR A 30 -1.061 -8.167 -4.249 1.00 0.00 C ATOM 436 OG1 THR A 30 -2.065 -8.840 -3.480 1.00 0.00 O ATOM 437 CG2 THR A 30 -0.475 -9.125 -5.275 1.00 0.00 C ATOM 0 H THR A 30 -1.420 -6.281 -2.632 1.00 0.00 H new ATOM 0 HA THR A 30 0.270 -8.371 -2.562 1.00 0.00 H new ATOM 0 HB THR A 30 -1.510 -7.325 -4.776 1.00 0.00 H new ATOM 0 HG1 THR A 30 -2.711 -8.186 -3.141 1.00 0.00 H new ATOM 0 HG21 THR A 30 -1.270 -9.497 -5.921 1.00 0.00 H new ATOM 0 HG22 THR A 30 0.268 -8.603 -5.878 1.00 0.00 H new ATOM 0 HG23 THR A 30 -0.002 -9.963 -4.762 1.00 0.00 H new ATOM 445 N HIS A 31 1.440 -6.076 -4.555 1.00 0.00 N ATOM 446 CA HIS A 31 2.593 -5.668 -5.350 1.00 0.00 C ATOM 447 C HIS A 31 3.706 -5.129 -4.455 1.00 0.00 C ATOM 448 O HIS A 31 4.888 -5.336 -4.728 1.00 0.00 O ATOM 449 CB HIS A 31 2.185 -4.607 -6.371 1.00 0.00 C ATOM 450 CG HIS A 31 3.284 -3.646 -6.709 1.00 0.00 C ATOM 451 ND1 HIS A 31 4.184 -3.862 -7.730 1.00 0.00 N ATOM 452 CD2 HIS A 31 3.623 -2.459 -6.155 1.00 0.00 C ATOM 453 CE1 HIS A 31 5.031 -2.850 -7.789 1.00 0.00 C ATOM 454 NE2 HIS A 31 4.712 -1.985 -6.843 1.00 0.00 N ATOM 0 H HIS A 31 0.780 -5.325 -4.352 1.00 0.00 H new ATOM 0 HA HIS A 31 2.968 -6.544 -5.879 1.00 0.00 H new ATOM 0 HB2 HIS A 31 1.853 -5.102 -7.284 1.00 0.00 H new ATOM 0 HB3 HIS A 31 1.333 -4.049 -5.982 1.00 0.00 H new ATOM 0 HD2 HIS A 31 3.129 -1.975 -5.326 1.00 0.00 H new ATOM 0 HE1 HIS A 31 5.845 -2.747 -8.491 1.00 0.00 H new ATOM 0 HE2 HIS A 31 5.196 -1.107 -6.654 1.00 0.00 H new ATOM 462 N GLN A 32 3.318 -4.438 -3.388 1.00 0.00 N ATOM 463 CA GLN A 32 4.283 -3.868 -2.456 1.00 0.00 C ATOM 464 C GLN A 32 5.197 -4.951 -1.889 1.00 0.00 C ATOM 465 O GLN A 32 6.250 -4.656 -1.324 1.00 0.00 O ATOM 466 CB GLN A 32 3.560 -3.148 -1.317 1.00 0.00 C ATOM 467 CG GLN A 32 2.891 -1.851 -1.745 1.00 0.00 C ATOM 468 CD GLN A 32 2.853 -0.820 -0.635 1.00 0.00 C ATOM 469 OE1 GLN A 32 3.844 -0.606 0.064 1.00 0.00 O ATOM 470 NE2 GLN A 32 1.705 -0.173 -0.467 1.00 0.00 N ATOM 0 H GLN A 32 2.343 -4.260 -3.148 1.00 0.00 H new ATOM 0 HA GLN A 32 4.895 -3.149 -3.001 1.00 0.00 H new ATOM 0 HB2 GLN A 32 2.807 -3.814 -0.897 1.00 0.00 H new ATOM 0 HB3 GLN A 32 4.274 -2.934 -0.522 1.00 0.00 H new ATOM 0 HG2 GLN A 32 3.423 -1.438 -2.602 1.00 0.00 H new ATOM 0 HG3 GLN A 32 1.874 -2.063 -2.074 1.00 0.00 H new ATOM 0 HE21 GLN A 32 0.909 -0.382 -1.069 1.00 0.00 H new ATOM 0 HE22 GLN A 32 1.620 0.533 0.264 1.00 0.00 H new ATOM 479 N VAL A 33 4.786 -6.205 -2.045 1.00 0.00 N ATOM 480 CA VAL A 33 5.568 -7.332 -1.550 1.00 0.00 C ATOM 481 C VAL A 33 6.991 -7.296 -2.095 1.00 0.00 C ATOM 482 O VAL A 33 7.935 -7.708 -1.421 1.00 0.00 O ATOM 483 CB VAL A 33 4.918 -8.676 -1.930 1.00 0.00 C ATOM 484 CG1 VAL A 33 5.671 -9.833 -1.291 1.00 0.00 C ATOM 485 CG2 VAL A 33 3.453 -8.693 -1.523 1.00 0.00 C ATOM 0 H VAL A 33 3.917 -6.466 -2.510 1.00 0.00 H new ATOM 0 HA VAL A 33 5.596 -7.245 -0.464 1.00 0.00 H new ATOM 0 HB VAL A 33 4.972 -8.793 -3.012 1.00 0.00 H new ATOM 0 HG11 VAL A 33 5.197 -10.774 -1.571 1.00 0.00 H new ATOM 0 HG12 VAL A 33 6.705 -9.830 -1.637 1.00 0.00 H new ATOM 0 HG13 VAL A 33 5.651 -9.725 -0.207 1.00 0.00 H new ATOM 0 HG21 VAL A 33 3.010 -9.650 -1.799 1.00 0.00 H new ATOM 0 HG22 VAL A 33 3.373 -8.554 -0.445 1.00 0.00 H new ATOM 0 HG23 VAL A 33 2.924 -7.888 -2.033 1.00 0.00 H new ATOM 495 N ILE A 34 7.138 -6.799 -3.318 1.00 0.00 N ATOM 496 CA ILE A 34 8.446 -6.707 -3.953 1.00 0.00 C ATOM 497 C ILE A 34 9.388 -5.820 -3.146 1.00 0.00 C ATOM 498 O ILE A 34 10.609 -5.965 -3.218 1.00 0.00 O ATOM 499 CB ILE A 34 8.339 -6.152 -5.386 1.00 0.00 C ATOM 500 CG1 ILE A 34 7.924 -4.679 -5.356 1.00 0.00 C ATOM 501 CG2 ILE A 34 7.347 -6.971 -6.198 1.00 0.00 C ATOM 502 CD1 ILE A 34 7.645 -4.102 -6.726 1.00 0.00 C ATOM 0 H ILE A 34 6.367 -6.454 -3.889 1.00 0.00 H new ATOM 0 HA ILE A 34 8.849 -7.719 -3.993 1.00 0.00 H new ATOM 0 HB ILE A 34 9.317 -6.225 -5.862 1.00 0.00 H new ATOM 0 HG12 ILE A 34 7.032 -4.574 -4.738 1.00 0.00 H new ATOM 0 HG13 ILE A 34 8.713 -4.097 -4.879 1.00 0.00 H new ATOM 0 HG21 ILE A 34 7.282 -6.567 -7.208 1.00 0.00 H new ATOM 0 HG22 ILE A 34 7.681 -8.007 -6.243 1.00 0.00 H new ATOM 0 HG23 ILE A 34 6.366 -6.926 -5.726 1.00 0.00 H new ATOM 0 HD11 ILE A 34 7.357 -3.055 -6.628 1.00 0.00 H new ATOM 0 HD12 ILE A 34 8.542 -4.175 -7.341 1.00 0.00 H new ATOM 0 HD13 ILE A 34 6.835 -4.659 -7.197 1.00 0.00 H new ATOM 514 N HIS A 35 8.813 -4.903 -2.374 1.00 0.00 N ATOM 515 CA HIS A 35 9.601 -3.994 -1.550 1.00 0.00 C ATOM 516 C HIS A 35 9.768 -4.547 -0.138 1.00 0.00 C ATOM 517 O HIS A 35 10.600 -4.069 0.634 1.00 0.00 O ATOM 518 CB HIS A 35 8.939 -2.617 -1.495 1.00 0.00 C ATOM 519 CG HIS A 35 8.678 -2.024 -2.846 1.00 0.00 C ATOM 520 ND1 HIS A 35 7.515 -1.765 -3.489 1.00 0.00 N flip ATOM 521 CD2 HIS A 35 9.684 -1.626 -3.700 1.00 0.00 C flip ATOM 522 CE1 HIS A 35 7.837 -1.219 -4.707 1.00 0.00 C flip ATOM 523 NE2 HIS A 35 9.152 -1.146 -4.810 1.00 0.00 N flip ATOM 0 H HIS A 35 7.804 -4.770 -2.302 1.00 0.00 H new ATOM 0 HA HIS A 35 10.588 -3.897 -2.003 1.00 0.00 H new ATOM 0 HB2 HIS A 35 7.996 -2.697 -0.954 1.00 0.00 H new ATOM 0 HB3 HIS A 35 9.576 -1.939 -0.926 1.00 0.00 H new ATOM 0 HD1 HIS A 35 6.575 -1.942 -3.135 1.00 0.00 H new ATOM 0 HD2 HIS A 35 10.742 -1.696 -3.494 1.00 0.00 H new ATOM 0 HE1 HIS A 35 7.130 -0.901 -5.459 1.00 0.00 H new ATOM 531 N THR A 36 8.971 -5.558 0.195 1.00 0.00 N ATOM 532 CA THR A 36 9.029 -6.175 1.514 1.00 0.00 C ATOM 533 C THR A 36 10.005 -7.346 1.531 1.00 0.00 C ATOM 534 O THR A 36 9.934 -8.238 0.687 1.00 0.00 O ATOM 535 CB THR A 36 7.642 -6.671 1.963 1.00 0.00 C ATOM 536 OG1 THR A 36 7.321 -7.898 1.298 1.00 0.00 O ATOM 537 CG2 THR A 36 6.572 -5.632 1.664 1.00 0.00 C ATOM 0 H THR A 36 8.277 -5.967 -0.431 1.00 0.00 H new ATOM 0 HA THR A 36 9.374 -5.408 2.207 1.00 0.00 H new ATOM 0 HB THR A 36 7.672 -6.839 3.040 1.00 0.00 H new ATOM 0 HG1 THR A 36 7.538 -7.821 0.346 1.00 0.00 H new ATOM 0 HG21 THR A 36 5.601 -6.005 1.990 1.00 0.00 H new ATOM 0 HG22 THR A 36 6.803 -4.709 2.195 1.00 0.00 H new ATOM 0 HG23 THR A 36 6.544 -5.437 0.592 1.00 0.00 H new