USER MOD reduce.3.24.130724 H: found=0, std=0, add=206, rem=0, adj=5 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 -32:sc= -2.18! USER MOD Set 1.2: A 18 CYS SG : rot -56:sc= -0.147 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -1.77 K(o=-8.7,f=-7.7) USER MOD Set 1.4: A 35 HIS : no HE2:sc= -4.64! C(o=-8.7!,f=-8.6!) USER MOD Single : A 14 LYS NZ :NH3+ 141:sc= -0.819! (180deg=-3.92!) 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 24 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 25 ASN : amide:sc= -0.322 K(o=-0.32,f=-1.3) USER MOD Single : A 27 HIS : no HD1:sc= -1.27 K(o=-1.3,f=-0.028) USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 121 N PRO A 12 -8.862 -5.089 -3.231 1.00 0.00 N ATOM 122 CA PRO A 12 -8.929 -4.674 -4.635 1.00 0.00 C ATOM 123 C PRO A 12 -7.886 -3.617 -4.978 1.00 0.00 C ATOM 124 O PRO A 12 -7.431 -3.525 -6.119 1.00 0.00 O ATOM 125 CB PRO A 12 -10.341 -4.096 -4.767 1.00 0.00 C ATOM 126 CG PRO A 12 -10.700 -3.656 -3.390 1.00 0.00 C ATOM 127 CD PRO A 12 -10.025 -4.624 -2.457 1.00 0.00 C ATOM 0 HA PRO A 12 -8.727 -5.502 -5.315 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -10.363 -3.261 -5.468 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -11.042 -4.843 -5.139 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -10.362 -2.636 -3.206 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -11.781 -3.665 -3.247 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -9.722 -4.142 -1.528 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -10.685 -5.449 -2.188 1.00 0.00 H new ATOM 135 N PHE A 13 -7.510 -2.819 -3.984 1.00 0.00 N ATOM 136 CA PHE A 13 -6.520 -1.766 -4.181 1.00 0.00 C ATOM 137 C PHE A 13 -5.109 -2.297 -3.950 1.00 0.00 C ATOM 138 O PHE A 13 -4.840 -2.966 -2.952 1.00 0.00 O ATOM 139 CB PHE A 13 -6.797 -0.593 -3.238 1.00 0.00 C ATOM 140 CG PHE A 13 -8.129 0.062 -3.471 1.00 0.00 C ATOM 141 CD1 PHE A 13 -8.268 1.058 -4.424 1.00 0.00 C ATOM 142 CD2 PHE A 13 -9.240 -0.319 -2.737 1.00 0.00 C ATOM 143 CE1 PHE A 13 -9.492 1.663 -4.641 1.00 0.00 C ATOM 144 CE2 PHE A 13 -10.467 0.282 -2.950 1.00 0.00 C ATOM 145 CZ PHE A 13 -10.593 1.274 -3.902 1.00 0.00 C ATOM 0 H PHE A 13 -7.876 -2.881 -3.034 1.00 0.00 H new ATOM 0 HA PHE A 13 -6.595 -1.419 -5.212 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -6.750 -0.946 -2.208 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -6.009 0.151 -3.356 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -7.410 1.365 -5.004 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -9.147 -1.094 -1.990 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -9.588 2.438 -5.387 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -11.326 -0.024 -2.372 1.00 0.00 H new ATOM 0 HZ PHE A 13 -11.550 1.745 -4.069 1.00 0.00 H new ATOM 155 N LYS A 14 -4.209 -1.994 -4.880 1.00 0.00 N ATOM 156 CA LYS A 14 -2.824 -2.439 -4.779 1.00 0.00 C ATOM 157 C LYS A 14 -1.866 -1.342 -5.231 1.00 0.00 C ATOM 158 O LYS A 14 -1.999 -0.801 -6.329 1.00 0.00 O ATOM 159 CB LYS A 14 -2.609 -3.698 -5.622 1.00 0.00 C ATOM 160 CG LYS A 14 -1.230 -4.313 -5.456 1.00 0.00 C ATOM 161 CD LYS A 14 -0.795 -5.053 -6.710 1.00 0.00 C ATOM 162 CE LYS A 14 -0.257 -4.097 -7.764 1.00 0.00 C ATOM 163 NZ LYS A 14 1.210 -3.886 -7.624 1.00 0.00 N ATOM 0 H LYS A 14 -4.414 -1.442 -5.713 1.00 0.00 H new ATOM 0 HA LYS A 14 -2.618 -2.669 -3.734 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -3.363 -4.438 -5.353 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -2.764 -3.453 -6.673 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -0.507 -3.531 -5.225 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -1.237 -5.001 -4.610 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -0.028 -5.784 -6.455 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -1.640 -5.608 -7.118 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -0.474 -4.491 -8.757 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -0.771 -3.139 -7.682 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 1.646 -3.840 -8.567 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 1.386 -2.995 -7.118 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 1.625 -4.676 -7.089 1.00 0.00 H new ATOM 177 N CYS A 15 -0.899 -1.019 -4.379 1.00 0.00 N ATOM 178 CA CYS A 15 0.082 0.013 -4.690 1.00 0.00 C ATOM 179 C CYS A 15 0.753 -0.262 -6.033 1.00 0.00 C ATOM 180 O CYS A 15 1.236 -1.366 -6.284 1.00 0.00 O ATOM 181 CB CYS A 15 1.139 0.091 -3.586 1.00 0.00 C ATOM 182 SG CYS A 15 2.114 1.630 -3.598 1.00 0.00 S ATOM 0 H CYS A 15 -0.774 -1.458 -3.467 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.440 0.968 -4.753 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.647 -0.007 -2.619 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.817 -0.757 -3.686 1.00 0.00 H new ATOM 0 HG CYS A 15 2.244 2.052 -4.821 1.00 0.00 H new ATOM 187 N LYS A 16 0.779 0.751 -6.893 1.00 0.00 N ATOM 188 CA LYS A 16 1.391 0.621 -8.210 1.00 0.00 C ATOM 189 C LYS A 16 2.855 1.048 -8.174 1.00 0.00 C ATOM 190 O LYS A 16 3.423 1.435 -9.194 1.00 0.00 O ATOM 191 CB LYS A 16 0.629 1.464 -9.235 1.00 0.00 C ATOM 192 CG LYS A 16 -0.767 0.943 -9.532 1.00 0.00 C ATOM 193 CD LYS A 16 -0.754 -0.072 -10.663 1.00 0.00 C ATOM 194 CE LYS A 16 -2.111 -0.739 -10.828 1.00 0.00 C ATOM 195 NZ LYS A 16 -2.336 -1.200 -12.226 1.00 0.00 N ATOM 0 H LYS A 16 0.383 1.671 -6.701 1.00 0.00 H new ATOM 0 HA LYS A 16 1.343 -0.428 -8.503 1.00 0.00 H new ATOM 0 HB2 LYS A 16 0.556 2.488 -8.869 1.00 0.00 H new ATOM 0 HB3 LYS A 16 1.200 1.498 -10.163 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -1.184 0.485 -8.635 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -1.419 1.776 -9.797 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -0.475 0.422 -11.594 1.00 0.00 H new ATOM 0 HD3 LYS A 16 0.004 -0.830 -10.464 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -2.183 -1.589 -10.149 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -2.897 -0.038 -10.546 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -3.271 -1.649 -12.297 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -2.293 -0.386 -12.871 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -1.601 -1.888 -12.487 1.00 0.00 H new ATOM 209 N GLU A 17 3.460 0.972 -6.992 1.00 0.00 N ATOM 210 CA GLU A 17 4.859 1.350 -6.825 1.00 0.00 C ATOM 211 C GLU A 17 5.655 0.219 -6.181 1.00 0.00 C ATOM 212 O GLU A 17 6.729 -0.149 -6.658 1.00 0.00 O ATOM 213 CB GLU A 17 4.969 2.616 -5.973 1.00 0.00 C ATOM 214 CG GLU A 17 4.608 3.888 -6.722 1.00 0.00 C ATOM 215 CD GLU A 17 5.727 4.371 -7.624 1.00 0.00 C ATOM 216 OE1 GLU A 17 6.472 3.519 -8.153 1.00 0.00 O ATOM 217 OE2 GLU A 17 5.858 5.600 -7.801 1.00 0.00 O ATOM 0 H GLU A 17 3.004 0.653 -6.137 1.00 0.00 H new ATOM 0 HA GLU A 17 5.276 1.548 -7.812 1.00 0.00 H new ATOM 0 HB2 GLU A 17 4.316 2.518 -5.106 1.00 0.00 H new ATOM 0 HB3 GLU A 17 5.988 2.703 -5.597 1.00 0.00 H new ATOM 0 HG2 GLU A 17 3.714 3.712 -7.321 1.00 0.00 H new ATOM 0 HG3 GLU A 17 4.362 4.670 -6.004 1.00 0.00 H new ATOM 224 N CYS A 18 5.121 -0.329 -5.095 1.00 0.00 N ATOM 225 CA CYS A 18 5.780 -1.417 -4.383 1.00 0.00 C ATOM 226 C CYS A 18 5.033 -2.732 -4.588 1.00 0.00 C ATOM 227 O CYS A 18 5.644 -3.780 -4.792 1.00 0.00 O ATOM 228 CB CYS A 18 5.872 -1.097 -2.890 1.00 0.00 C ATOM 229 SG CYS A 18 4.260 -0.802 -2.093 1.00 0.00 S ATOM 0 H CYS A 18 4.232 -0.037 -4.688 1.00 0.00 H new ATOM 0 HA CYS A 18 6.787 -1.524 -4.787 1.00 0.00 H new ATOM 0 HB2 CYS A 18 6.371 -1.923 -2.382 1.00 0.00 H new ATOM 0 HB3 CYS A 18 6.499 -0.215 -2.756 1.00 0.00 H new ATOM 0 HG CYS A 18 3.633 0.149 -2.720 1.00 0.00 H new ATOM 234 N GLY A 19 3.706 -2.667 -4.531 1.00 0.00 N ATOM 235 CA GLY A 19 2.897 -3.859 -4.712 1.00 0.00 C ATOM 236 C GLY A 19 2.022 -4.153 -3.509 1.00 0.00 C ATOM 237 O GLY A 19 1.454 -5.240 -3.396 1.00 0.00 O ATOM 0 H GLY A 19 3.177 -1.811 -4.363 1.00 0.00 H new ATOM 0 HA2 GLY A 19 2.268 -3.737 -5.594 1.00 0.00 H new ATOM 0 HA3 GLY A 19 3.549 -4.712 -4.901 1.00 0.00 H new ATOM 241 N LYS A 20 1.913 -3.184 -2.607 1.00 0.00 N ATOM 242 CA LYS A 20 1.102 -3.344 -1.406 1.00 0.00 C ATOM 243 C LYS A 20 -0.365 -3.554 -1.765 1.00 0.00 C ATOM 244 O LYS A 20 -0.736 -3.539 -2.938 1.00 0.00 O ATOM 245 CB LYS A 20 1.246 -2.117 -0.502 1.00 0.00 C ATOM 246 CG LYS A 20 1.066 -2.426 0.974 1.00 0.00 C ATOM 247 CD LYS A 20 1.876 -1.479 1.845 1.00 0.00 C ATOM 248 CE LYS A 20 1.354 -1.452 3.273 1.00 0.00 C ATOM 249 NZ LYS A 20 1.967 -2.523 4.108 1.00 0.00 N ATOM 0 H LYS A 20 2.377 -2.279 -2.685 1.00 0.00 H new ATOM 0 HA LYS A 20 1.457 -4.225 -0.872 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.231 -1.677 -0.655 1.00 0.00 H new ATOM 0 HB3 LYS A 20 0.512 -1.368 -0.800 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.011 -2.350 1.236 1.00 0.00 H new ATOM 0 HG3 LYS A 20 1.371 -3.454 1.171 1.00 0.00 H new ATOM 0 HD2 LYS A 20 2.922 -1.787 1.844 1.00 0.00 H new ATOM 0 HD3 LYS A 20 1.839 -0.474 1.424 1.00 0.00 H new ATOM 0 HE2 LYS A 20 1.564 -0.479 3.718 1.00 0.00 H new ATOM 0 HE3 LYS A 20 0.271 -1.572 3.266 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 1.585 -2.471 5.074 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 1.745 -3.453 3.698 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 2.999 -2.394 4.136 1.00 0.00 H new ATOM 263 N ALA A 21 -1.197 -3.749 -0.746 1.00 0.00 N ATOM 264 CA ALA A 21 -2.624 -3.959 -0.955 1.00 0.00 C ATOM 265 C ALA A 21 -3.445 -3.250 0.117 1.00 0.00 C ATOM 266 O ALA A 21 -2.986 -3.065 1.244 1.00 0.00 O ATOM 267 CB ALA A 21 -2.942 -5.447 -0.968 1.00 0.00 C ATOM 0 H ALA A 21 -0.907 -3.766 0.232 1.00 0.00 H new ATOM 0 HA ALA A 21 -2.892 -3.533 -1.922 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -4.011 -5.589 -1.125 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -2.390 -5.930 -1.774 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -2.653 -5.889 -0.014 1.00 0.00 H new ATOM 273 N PHE A 22 -4.662 -2.855 -0.242 1.00 0.00 N ATOM 274 CA PHE A 22 -5.547 -2.164 0.688 1.00 0.00 C ATOM 275 C PHE A 22 -7.008 -2.498 0.400 1.00 0.00 C ATOM 276 O PHE A 22 -7.390 -2.716 -0.750 1.00 0.00 O ATOM 277 CB PHE A 22 -5.332 -0.651 0.603 1.00 0.00 C ATOM 278 CG PHE A 22 -3.917 -0.265 0.275 1.00 0.00 C ATOM 279 CD1 PHE A 22 -3.416 -0.442 -1.004 1.00 0.00 C ATOM 280 CD2 PHE A 22 -3.090 0.274 1.247 1.00 0.00 C ATOM 281 CE1 PHE A 22 -2.115 -0.087 -1.309 1.00 0.00 C ATOM 282 CE2 PHE A 22 -1.789 0.632 0.948 1.00 0.00 C ATOM 283 CZ PHE A 22 -1.300 0.450 -0.331 1.00 0.00 C ATOM 0 H PHE A 22 -5.058 -3.002 -1.171 1.00 0.00 H new ATOM 0 HA PHE A 22 -5.307 -2.502 1.696 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -5.998 -0.239 -0.155 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -5.613 -0.198 1.554 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -4.049 -0.862 -1.772 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -3.466 0.416 2.249 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -1.736 -0.229 -2.310 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -1.155 1.054 1.714 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.283 0.727 -0.566 1.00 0.00 H new ATOM 293 N ARG A 23 -7.819 -2.536 1.452 1.00 0.00 N ATOM 294 CA ARG A 23 -9.237 -2.845 1.312 1.00 0.00 C ATOM 295 C ARG A 23 -10.031 -1.597 0.939 1.00 0.00 C ATOM 296 O ARG A 23 -11.023 -1.675 0.215 1.00 0.00 O ATOM 297 CB ARG A 23 -9.781 -3.439 2.612 1.00 0.00 C ATOM 298 CG ARG A 23 -11.279 -3.697 2.584 1.00 0.00 C ATOM 299 CD ARG A 23 -11.746 -4.410 3.844 1.00 0.00 C ATOM 300 NE ARG A 23 -11.719 -3.532 5.011 1.00 0.00 N ATOM 301 CZ ARG A 23 -11.644 -3.974 6.261 1.00 0.00 C ATOM 302 NH1 ARG A 23 -11.588 -5.276 6.505 1.00 0.00 N ATOM 303 NH2 ARG A 23 -11.624 -3.113 7.270 1.00 0.00 N ATOM 0 H ARG A 23 -7.519 -2.357 2.410 1.00 0.00 H new ATOM 0 HA ARG A 23 -9.347 -3.577 0.512 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -9.263 -4.376 2.818 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -9.553 -2.761 3.435 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -11.810 -2.751 2.482 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -11.529 -4.299 1.710 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -12.759 -4.784 3.695 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -11.110 -5.276 4.027 1.00 0.00 H new ATOM 0 HE ARG A 23 -11.760 -2.524 4.857 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -11.602 -5.941 5.732 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -11.530 -5.613 7.466 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -11.666 -2.111 7.086 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -11.566 -3.453 8.230 1.00 0.00 H new ATOM 317 N GLN A 24 -9.588 -0.448 1.439 1.00 0.00 N ATOM 318 CA GLN A 24 -10.258 0.816 1.159 1.00 0.00 C ATOM 319 C GLN A 24 -9.396 1.704 0.268 1.00 0.00 C ATOM 320 O GLN A 24 -8.169 1.646 0.319 1.00 0.00 O ATOM 321 CB GLN A 24 -10.583 1.546 2.464 1.00 0.00 C ATOM 322 CG GLN A 24 -11.412 0.719 3.434 1.00 0.00 C ATOM 323 CD GLN A 24 -11.354 1.250 4.852 1.00 0.00 C ATOM 324 OE1 GLN A 24 -11.596 2.433 5.095 1.00 0.00 O ATOM 325 NE2 GLN A 24 -11.032 0.376 5.799 1.00 0.00 N ATOM 0 H GLN A 24 -8.768 -0.367 2.040 1.00 0.00 H new ATOM 0 HA GLN A 24 -11.187 0.596 0.632 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -9.651 1.835 2.950 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -11.120 2.465 2.232 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -12.449 0.704 3.098 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -11.058 -0.312 3.421 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -10.839 -0.595 5.553 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -10.977 0.676 6.772 1.00 0.00 H new ATOM 334 N ASN A 25 -10.049 2.525 -0.549 1.00 0.00 N ATOM 335 CA ASN A 25 -9.341 3.425 -1.453 1.00 0.00 C ATOM 336 C ASN A 25 -8.534 4.457 -0.672 1.00 0.00 C ATOM 337 O ASN A 25 -7.433 4.832 -1.075 1.00 0.00 O ATOM 338 CB ASN A 25 -10.332 4.131 -2.381 1.00 0.00 C ATOM 339 CG ASN A 25 -11.164 5.170 -1.654 1.00 0.00 C ATOM 340 OD1 ASN A 25 -11.966 4.839 -0.780 1.00 0.00 O ATOM 341 ND2 ASN A 25 -10.978 6.434 -2.014 1.00 0.00 N ATOM 0 H ASN A 25 -11.066 2.586 -0.604 1.00 0.00 H new ATOM 0 HA ASN A 25 -8.652 2.830 -2.053 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -9.786 4.610 -3.194 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -10.993 3.391 -2.833 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -11.510 7.177 -1.561 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -10.303 6.662 -2.743 1.00 0.00 H new ATOM 348 N ILE A 26 -9.089 4.910 0.447 1.00 0.00 N ATOM 349 CA ILE A 26 -8.420 5.898 1.285 1.00 0.00 C ATOM 350 C ILE A 26 -7.059 5.391 1.751 1.00 0.00 C ATOM 351 O ILE A 26 -6.067 6.120 1.715 1.00 0.00 O ATOM 352 CB ILE A 26 -9.270 6.259 2.517 1.00 0.00 C ATOM 353 CG1 ILE A 26 -8.575 7.343 3.343 1.00 0.00 C ATOM 354 CG2 ILE A 26 -9.526 5.022 3.366 1.00 0.00 C ATOM 355 CD1 ILE A 26 -9.522 8.140 4.214 1.00 0.00 C ATOM 0 H ILE A 26 -10.000 4.609 0.794 1.00 0.00 H new ATOM 0 HA ILE A 26 -8.284 6.790 0.674 1.00 0.00 H new ATOM 0 HB ILE A 26 -10.230 6.647 2.176 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -7.818 6.878 3.974 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -8.054 8.023 2.670 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -10.128 5.294 4.233 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -10.058 4.278 2.774 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -8.575 4.607 3.700 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -8.960 8.890 4.771 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -10.264 8.634 3.587 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -10.025 7.471 4.912 1.00 0.00 H new ATOM 367 N HIS A 27 -7.018 4.136 2.187 1.00 0.00 N ATOM 368 CA HIS A 27 -5.778 3.530 2.658 1.00 0.00 C ATOM 369 C HIS A 27 -4.687 3.629 1.596 1.00 0.00 C ATOM 370 O HIS A 27 -3.575 4.081 1.874 1.00 0.00 O ATOM 371 CB HIS A 27 -6.011 2.066 3.032 1.00 0.00 C ATOM 372 CG HIS A 27 -6.632 1.884 4.382 1.00 0.00 C ATOM 373 ND1 HIS A 27 -6.010 1.212 5.413 1.00 0.00 N ATOM 374 CD2 HIS A 27 -7.828 2.292 4.869 1.00 0.00 C ATOM 375 CE1 HIS A 27 -6.796 1.214 6.475 1.00 0.00 C ATOM 376 NE2 HIS A 27 -7.906 1.863 6.171 1.00 0.00 N ATOM 0 H HIS A 27 -7.829 3.519 2.224 1.00 0.00 H new ATOM 0 HA HIS A 27 -5.449 4.075 3.543 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -6.653 1.606 2.281 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -5.058 1.537 3.005 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -8.581 2.851 4.333 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -6.570 0.762 7.429 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -8.693 2.020 6.801 1.00 0.00 H new ATOM 384 N LEU A 28 -5.012 3.204 0.380 1.00 0.00 N ATOM 385 CA LEU A 28 -4.060 3.244 -0.724 1.00 0.00 C ATOM 386 C LEU A 28 -3.575 4.669 -0.974 1.00 0.00 C ATOM 387 O LEU A 28 -2.373 4.929 -1.012 1.00 0.00 O ATOM 388 CB LEU A 28 -4.698 2.680 -1.994 1.00 0.00 C ATOM 389 CG LEU A 28 -3.942 2.940 -3.298 1.00 0.00 C ATOM 390 CD1 LEU A 28 -2.607 2.211 -3.296 1.00 0.00 C ATOM 391 CD2 LEU A 28 -4.781 2.517 -4.495 1.00 0.00 C ATOM 0 H LEU A 28 -5.928 2.828 0.134 1.00 0.00 H new ATOM 0 HA LEU A 28 -3.201 2.630 -0.453 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -4.812 1.603 -1.872 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -5.700 3.097 -2.089 1.00 0.00 H new ATOM 0 HG LEU A 28 -3.748 4.010 -3.376 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -2.084 2.408 -4.232 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -2.002 2.563 -2.461 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -2.778 1.139 -3.194 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -4.227 2.709 -5.414 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -5.007 1.453 -4.423 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -5.711 3.085 -4.506 1.00 0.00 H new ATOM 403 N ALA A 29 -4.520 5.588 -1.142 1.00 0.00 N ATOM 404 CA ALA A 29 -4.190 6.987 -1.384 1.00 0.00 C ATOM 405 C ALA A 29 -3.388 7.570 -0.225 1.00 0.00 C ATOM 406 O ALA A 29 -2.625 8.520 -0.402 1.00 0.00 O ATOM 407 CB ALA A 29 -5.458 7.797 -1.610 1.00 0.00 C ATOM 0 H ALA A 29 -5.520 5.389 -1.115 1.00 0.00 H new ATOM 0 HA ALA A 29 -3.574 7.039 -2.281 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -5.196 8.840 -1.789 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -5.992 7.403 -2.475 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -6.095 7.729 -0.728 1.00 0.00 H new ATOM 413 N SER A 30 -3.566 6.996 0.960 1.00 0.00 N ATOM 414 CA SER A 30 -2.862 7.462 2.149 1.00 0.00 C ATOM 415 C SER A 30 -1.470 6.843 2.234 1.00 0.00 C ATOM 416 O SER A 30 -0.602 7.335 2.955 1.00 0.00 O ATOM 417 CB SER A 30 -3.662 7.121 3.408 1.00 0.00 C ATOM 418 OG SER A 30 -3.398 8.049 4.446 1.00 0.00 O ATOM 0 H SER A 30 -4.192 6.207 1.123 1.00 0.00 H new ATOM 0 HA SER A 30 -2.756 8.544 2.077 1.00 0.00 H new ATOM 0 HB2 SER A 30 -4.727 7.122 3.177 1.00 0.00 H new ATOM 0 HB3 SER A 30 -3.409 6.115 3.742 1.00 0.00 H new ATOM 0 HG SER A 30 -3.922 7.811 5.239 1.00 0.00 H new ATOM 424 N HIS A 31 -1.266 5.759 1.492 1.00 0.00 N ATOM 425 CA HIS A 31 0.021 5.071 1.482 1.00 0.00 C ATOM 426 C HIS A 31 0.883 5.548 0.317 1.00 0.00 C ATOM 427 O HIS A 31 1.998 6.033 0.514 1.00 0.00 O ATOM 428 CB HIS A 31 -0.186 3.559 1.393 1.00 0.00 C ATOM 429 CG HIS A 31 1.057 2.804 1.035 1.00 0.00 C ATOM 430 ND1 HIS A 31 1.989 2.403 1.968 1.00 0.00 N ATOM 431 CD2 HIS A 31 1.518 2.376 -0.164 1.00 0.00 C ATOM 432 CE1 HIS A 31 2.971 1.762 1.360 1.00 0.00 C ATOM 433 NE2 HIS A 31 2.709 1.732 0.065 1.00 0.00 N ATOM 0 H HIS A 31 -1.974 5.338 0.890 1.00 0.00 H new ATOM 0 HA HIS A 31 0.538 5.305 2.413 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -0.559 3.195 2.350 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -0.955 3.349 0.650 1.00 0.00 H new ATOM 0 HD2 HIS A 31 1.039 2.515 -1.122 1.00 0.00 H new ATOM 0 HE1 HIS A 31 3.840 1.335 1.839 1.00 0.00 H new ATOM 0 HE2 HIS A 31 3.296 1.300 -0.649 1.00 0.00 H new ATOM 441 N LEU A 32 0.360 5.407 -0.896 1.00 0.00 N ATOM 442 CA LEU A 32 1.082 5.823 -2.093 1.00 0.00 C ATOM 443 C LEU A 32 1.899 7.083 -1.827 1.00 0.00 C ATOM 444 O LEU A 32 2.954 7.290 -2.428 1.00 0.00 O ATOM 445 CB LEU A 32 0.104 6.070 -3.243 1.00 0.00 C ATOM 446 CG LEU A 32 -0.647 4.842 -3.761 1.00 0.00 C ATOM 447 CD1 LEU A 32 -1.963 5.253 -4.402 1.00 0.00 C ATOM 448 CD2 LEU A 32 0.213 4.071 -4.752 1.00 0.00 C ATOM 0 H LEU A 32 -0.561 5.008 -1.076 1.00 0.00 H new ATOM 0 HA LEU A 32 1.766 5.021 -2.371 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -0.629 6.809 -2.918 1.00 0.00 H new ATOM 0 HB3 LEU A 32 0.655 6.511 -4.074 1.00 0.00 H new ATOM 0 HG LEU A 32 -0.866 4.190 -2.916 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -2.484 4.367 -4.765 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -2.584 5.762 -3.665 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -1.767 5.926 -5.237 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -0.337 3.201 -5.110 1.00 0.00 H new ATOM 0 HD22 LEU A 32 0.463 4.715 -5.595 1.00 0.00 H new ATOM 0 HD23 LEU A 32 1.130 3.744 -4.261 1.00 0.00 H new ATOM 460 N ARG A 33 1.407 7.920 -0.920 1.00 0.00 N ATOM 461 CA ARG A 33 2.092 9.159 -0.572 1.00 0.00 C ATOM 462 C ARG A 33 3.573 8.906 -0.308 1.00 0.00 C ATOM 463 O ARG A 33 4.436 9.610 -0.833 1.00 0.00 O ATOM 464 CB ARG A 33 1.445 9.797 0.659 1.00 0.00 C ATOM 465 CG ARG A 33 1.491 8.915 1.896 1.00 0.00 C ATOM 466 CD ARG A 33 0.745 9.548 3.060 1.00 0.00 C ATOM 467 NE ARG A 33 1.256 10.879 3.378 1.00 0.00 N ATOM 468 CZ ARG A 33 0.785 11.629 4.369 1.00 0.00 C ATOM 469 NH1 ARG A 33 -0.201 11.181 5.133 1.00 0.00 N ATOM 470 NH2 ARG A 33 1.302 12.830 4.596 1.00 0.00 N ATOM 0 H ARG A 33 0.536 7.763 -0.413 1.00 0.00 H new ATOM 0 HA ARG A 33 2.003 9.843 -1.416 1.00 0.00 H new ATOM 0 HB2 ARG A 33 1.948 10.740 0.876 1.00 0.00 H new ATOM 0 HB3 ARG A 33 0.406 10.035 0.431 1.00 0.00 H new ATOM 0 HG2 ARG A 33 1.054 7.943 1.668 1.00 0.00 H new ATOM 0 HG3 ARG A 33 2.528 8.739 2.180 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -0.316 9.615 2.817 1.00 0.00 H new ATOM 0 HD3 ARG A 33 0.831 8.907 3.938 1.00 0.00 H new ATOM 0 HE ARG A 33 2.015 11.253 2.809 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -0.600 10.258 4.961 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -0.560 11.759 5.893 1.00 0.00 H new ATOM 0 HH21 ARG A 33 2.061 13.178 4.010 1.00 0.00 H new ATOM 0 HH22 ARG A 33 0.940 13.405 5.357 1.00 0.00 H new ATOM 484 N ILE A 34 3.859 7.898 0.508 1.00 0.00 N ATOM 485 CA ILE A 34 5.236 7.552 0.841 1.00 0.00 C ATOM 486 C ILE A 34 6.103 7.482 -0.412 1.00 0.00 C ATOM 487 O ILE A 34 7.320 7.661 -0.348 1.00 0.00 O ATOM 488 CB ILE A 34 5.314 6.203 1.581 1.00 0.00 C ATOM 489 CG1 ILE A 34 4.919 5.059 0.645 1.00 0.00 C ATOM 490 CG2 ILE A 34 4.419 6.222 2.811 1.00 0.00 C ATOM 491 CD1 ILE A 34 5.616 3.754 0.959 1.00 0.00 C ATOM 0 H ILE A 34 3.156 7.306 0.951 1.00 0.00 H new ATOM 0 HA ILE A 34 5.610 8.339 1.496 1.00 0.00 H new ATOM 0 HB ILE A 34 6.342 6.042 1.906 1.00 0.00 H new ATOM 0 HG12 ILE A 34 3.841 4.909 0.703 1.00 0.00 H new ATOM 0 HG13 ILE A 34 5.147 5.345 -0.382 1.00 0.00 H new ATOM 0 HG21 ILE A 34 4.485 5.262 3.324 1.00 0.00 H new ATOM 0 HG22 ILE A 34 4.743 7.016 3.484 1.00 0.00 H new ATOM 0 HG23 ILE A 34 3.388 6.402 2.508 1.00 0.00 H new ATOM 0 HD11 ILE A 34 5.288 2.988 0.256 1.00 0.00 H new ATOM 0 HD12 ILE A 34 6.694 3.888 0.873 1.00 0.00 H new ATOM 0 HD13 ILE A 34 5.368 3.444 1.974 1.00 0.00 H new ATOM 503 N HIS A 35 5.469 7.224 -1.551 1.00 0.00 N ATOM 504 CA HIS A 35 6.182 7.133 -2.820 1.00 0.00 C ATOM 505 C HIS A 35 6.340 8.512 -3.454 1.00 0.00 C ATOM 506 O HIS A 35 7.322 8.780 -4.147 1.00 0.00 O ATOM 507 CB HIS A 35 5.444 6.199 -3.779 1.00 0.00 C ATOM 508 CG HIS A 35 5.438 4.768 -3.336 1.00 0.00 C ATOM 509 ND1 HIS A 35 6.424 3.869 -3.683 1.00 0.00 N ATOM 510 CD2 HIS A 35 4.560 4.083 -2.568 1.00 0.00 C ATOM 511 CE1 HIS A 35 6.152 2.692 -3.150 1.00 0.00 C ATOM 512 NE2 HIS A 35 5.026 2.795 -2.467 1.00 0.00 N ATOM 0 H HIS A 35 4.463 7.074 -1.621 1.00 0.00 H new ATOM 0 HA HIS A 35 7.174 6.727 -2.623 1.00 0.00 H new ATOM 0 HB2 HIS A 35 4.415 6.542 -3.887 1.00 0.00 H new ATOM 0 HB3 HIS A 35 5.906 6.264 -4.764 1.00 0.00 H new ATOM 0 HD1 HIS A 35 7.237 4.080 -4.261 1.00 0.00 H new ATOM 0 HD2 HIS A 35 3.660 4.476 -2.118 1.00 0.00 H new ATOM 0 HE1 HIS A 35 6.748 1.798 -3.255 1.00 0.00 H new