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 -28:sc= -3.54! USER MOD Set 1.2: A 18 CYS SG : rot -43:sc= -0.168 USER MOD Set 1.3: A 31 HIS : no HE2:sc= -1.04 K(o=-8,f=-11) USER MOD Set 1.4: A 35 HIS : no HD1:sc= -3.2! C(o=-8!,f=-12!) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ -149:sc= -0.412 (180deg=-1.52!) USER MOD Single : A 24 GLN : amide:sc= 0 K(o=0,f=-0.65) USER MOD Single : A 25 ASN : amide:sc= -0.558 K(o=-0.56,f=-6.1!) USER MOD Single : A 27 HIS : no HD1:sc= -0.199 X(o=-0.2,f=0) USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 121 N PRO A 12 -8.900 -5.395 -3.288 1.00 0.00 N ATOM 122 CA PRO A 12 -8.906 -4.987 -4.696 1.00 0.00 C ATOM 123 C PRO A 12 -7.998 -3.789 -4.956 1.00 0.00 C ATOM 124 O PRO A 12 -7.616 -3.523 -6.096 1.00 0.00 O ATOM 125 CB PRO A 12 -10.369 -4.615 -4.952 1.00 0.00 C ATOM 126 CG PRO A 12 -10.903 -4.238 -3.614 1.00 0.00 C ATOM 127 CD PRO A 12 -10.180 -5.105 -2.620 1.00 0.00 C ATOM 0 HA PRO A 12 -8.532 -5.775 -5.350 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -10.450 -3.788 -5.658 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -10.922 -5.452 -5.377 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -10.730 -3.182 -3.409 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -11.980 -4.401 -3.563 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -10.030 -4.590 -1.671 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -10.736 -6.017 -2.403 1.00 0.00 H new ATOM 135 N PHE A 13 -7.656 -3.070 -3.893 1.00 0.00 N ATOM 136 CA PHE A 13 -6.794 -1.900 -4.006 1.00 0.00 C ATOM 137 C PHE A 13 -5.329 -2.283 -3.815 1.00 0.00 C ATOM 138 O PHE A 13 -4.923 -2.709 -2.734 1.00 0.00 O ATOM 139 CB PHE A 13 -7.195 -0.842 -2.975 1.00 0.00 C ATOM 140 CG PHE A 13 -8.603 -0.347 -3.141 1.00 0.00 C ATOM 141 CD1 PHE A 13 -8.910 0.595 -4.110 1.00 0.00 C ATOM 142 CD2 PHE A 13 -9.619 -0.822 -2.328 1.00 0.00 C ATOM 143 CE1 PHE A 13 -10.205 1.053 -4.266 1.00 0.00 C ATOM 144 CE2 PHE A 13 -10.915 -0.368 -2.479 1.00 0.00 C ATOM 145 CZ PHE A 13 -11.208 0.572 -3.448 1.00 0.00 C ATOM 0 H PHE A 13 -7.963 -3.277 -2.943 1.00 0.00 H new ATOM 0 HA PHE A 13 -6.916 -1.486 -5.007 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -7.081 -1.259 -1.975 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -6.510 0.003 -3.048 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -8.128 0.976 -4.751 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -9.395 -1.556 -1.568 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -10.432 1.786 -5.026 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -11.699 -0.748 -1.840 1.00 0.00 H new ATOM 0 HZ PHE A 13 -12.220 0.930 -3.566 1.00 0.00 H new ATOM 155 N LYS A 14 -4.541 -2.129 -4.874 1.00 0.00 N ATOM 156 CA LYS A 14 -3.121 -2.457 -4.825 1.00 0.00 C ATOM 157 C LYS A 14 -2.271 -1.259 -5.236 1.00 0.00 C ATOM 158 O LYS A 14 -2.722 -0.394 -5.987 1.00 0.00 O ATOM 159 CB LYS A 14 -2.820 -3.647 -5.740 1.00 0.00 C ATOM 160 CG LYS A 14 -1.418 -4.206 -5.570 1.00 0.00 C ATOM 161 CD LYS A 14 -0.972 -4.977 -6.800 1.00 0.00 C ATOM 162 CE LYS A 14 -0.586 -4.042 -7.935 1.00 0.00 C ATOM 163 NZ LYS A 14 0.365 -4.684 -8.885 1.00 0.00 N ATOM 0 H LYS A 14 -4.862 -1.779 -5.777 1.00 0.00 H new ATOM 0 HA LYS A 14 -2.870 -2.723 -3.798 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -3.544 -4.438 -5.543 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -2.957 -3.341 -6.777 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -0.721 -3.390 -5.378 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -1.390 -4.861 -4.699 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -0.123 -5.611 -6.545 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -1.775 -5.637 -7.128 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -1.483 -3.734 -8.472 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -0.134 -3.139 -7.524 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 0.603 -4.014 -9.644 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 1.232 -4.956 -8.378 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -0.075 -5.531 -9.297 1.00 0.00 H new ATOM 177 N CYS A 15 -1.039 -1.216 -4.740 1.00 0.00 N ATOM 178 CA CYS A 15 -0.125 -0.125 -5.056 1.00 0.00 C ATOM 179 C CYS A 15 0.648 -0.417 -6.339 1.00 0.00 C ATOM 180 O CYS A 15 1.318 -1.443 -6.453 1.00 0.00 O ATOM 181 CB CYS A 15 0.851 0.102 -3.900 1.00 0.00 C ATOM 182 SG CYS A 15 1.684 1.721 -3.936 1.00 0.00 S ATOM 0 H CYS A 15 -0.651 -1.924 -4.117 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.716 0.778 -5.206 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.311 0.004 -2.958 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.606 -0.684 -3.917 1.00 0.00 H new ATOM 0 HG CYS A 15 1.775 2.135 -5.165 1.00 0.00 H new ATOM 187 N LYS A 16 0.550 0.494 -7.302 1.00 0.00 N ATOM 188 CA LYS A 16 1.240 0.337 -8.576 1.00 0.00 C ATOM 189 C LYS A 16 2.669 0.863 -8.490 1.00 0.00 C ATOM 190 O LYS A 16 3.262 1.244 -9.499 1.00 0.00 O ATOM 191 CB LYS A 16 0.481 1.071 -9.684 1.00 0.00 C ATOM 192 CG LYS A 16 0.733 0.505 -11.071 1.00 0.00 C ATOM 193 CD LYS A 16 0.386 1.511 -12.155 1.00 0.00 C ATOM 194 CE LYS A 16 -1.097 1.479 -12.493 1.00 0.00 C ATOM 195 NZ LYS A 16 -1.432 0.358 -13.414 1.00 0.00 N ATOM 0 H LYS A 16 -0.001 1.349 -7.224 1.00 0.00 H new ATOM 0 HA LYS A 16 1.277 -0.727 -8.812 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -0.587 1.028 -9.471 1.00 0.00 H new ATOM 0 HB3 LYS A 16 0.766 2.123 -9.673 1.00 0.00 H new ATOM 0 HG2 LYS A 16 1.780 0.217 -11.163 1.00 0.00 H new ATOM 0 HG3 LYS A 16 0.140 -0.399 -11.209 1.00 0.00 H new ATOM 0 HD2 LYS A 16 0.663 2.512 -11.826 1.00 0.00 H new ATOM 0 HD3 LYS A 16 0.969 1.297 -13.051 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -1.677 1.380 -11.575 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -1.385 2.425 -12.952 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -2.451 0.371 -13.620 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -0.898 0.465 -14.300 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -1.181 -0.546 -12.966 1.00 0.00 H new ATOM 209 N GLU A 17 3.217 0.880 -7.279 1.00 0.00 N ATOM 210 CA GLU A 17 4.577 1.359 -7.062 1.00 0.00 C ATOM 211 C GLU A 17 5.439 0.277 -6.420 1.00 0.00 C ATOM 212 O GLU A 17 6.565 0.025 -6.852 1.00 0.00 O ATOM 213 CB GLU A 17 4.567 2.609 -6.180 1.00 0.00 C ATOM 214 CG GLU A 17 4.168 3.874 -6.922 1.00 0.00 C ATOM 215 CD GLU A 17 5.222 4.324 -7.915 1.00 0.00 C ATOM 216 OE1 GLU A 17 6.411 4.007 -7.704 1.00 0.00 O ATOM 217 OE2 GLU A 17 4.856 4.994 -8.904 1.00 0.00 O ATOM 0 H GLU A 17 2.740 0.568 -6.433 1.00 0.00 H new ATOM 0 HA GLU A 17 5.005 1.612 -8.032 1.00 0.00 H new ATOM 0 HB2 GLU A 17 3.878 2.452 -5.350 1.00 0.00 H new ATOM 0 HB3 GLU A 17 5.559 2.748 -5.750 1.00 0.00 H new ATOM 0 HG2 GLU A 17 3.229 3.702 -7.448 1.00 0.00 H new ATOM 0 HG3 GLU A 17 3.988 4.672 -6.202 1.00 0.00 H new ATOM 224 N CYS A 18 4.904 -0.361 -5.384 1.00 0.00 N ATOM 225 CA CYS A 18 5.622 -1.416 -4.680 1.00 0.00 C ATOM 226 C CYS A 18 4.840 -2.726 -4.717 1.00 0.00 C ATOM 227 O CYS A 18 5.409 -3.795 -4.935 1.00 0.00 O ATOM 228 CB CYS A 18 5.881 -1.004 -3.229 1.00 0.00 C ATOM 229 SG CYS A 18 4.386 -0.491 -2.324 1.00 0.00 S ATOM 0 H CYS A 18 3.974 -0.165 -5.013 1.00 0.00 H new ATOM 0 HA CYS A 18 6.576 -1.570 -5.183 1.00 0.00 H new ATOM 0 HB2 CYS A 18 6.343 -1.839 -2.702 1.00 0.00 H new ATOM 0 HB3 CYS A 18 6.599 -0.184 -3.218 1.00 0.00 H new ATOM 0 HG CYS A 18 3.654 0.265 -3.088 1.00 0.00 H new ATOM 234 N GLY A 19 3.531 -2.633 -4.502 1.00 0.00 N ATOM 235 CA GLY A 19 2.692 -3.817 -4.515 1.00 0.00 C ATOM 236 C GLY A 19 1.779 -3.894 -3.308 1.00 0.00 C ATOM 237 O GLY A 19 0.882 -4.736 -3.250 1.00 0.00 O ATOM 0 H GLY A 19 3.037 -1.759 -4.319 1.00 0.00 H new ATOM 0 HA2 GLY A 19 2.089 -3.822 -5.423 1.00 0.00 H new ATOM 0 HA3 GLY A 19 3.323 -4.705 -4.547 1.00 0.00 H new ATOM 241 N LYS A 20 2.006 -3.013 -2.339 1.00 0.00 N ATOM 242 CA LYS A 20 1.197 -2.984 -1.126 1.00 0.00 C ATOM 243 C LYS A 20 -0.290 -3.019 -1.463 1.00 0.00 C ATOM 244 O LYS A 20 -0.753 -2.302 -2.349 1.00 0.00 O ATOM 245 CB LYS A 20 1.515 -1.731 -0.307 1.00 0.00 C ATOM 246 CG LYS A 20 1.335 -1.921 1.189 1.00 0.00 C ATOM 247 CD LYS A 20 2.618 -2.398 1.849 1.00 0.00 C ATOM 248 CE LYS A 20 2.700 -3.916 1.876 1.00 0.00 C ATOM 249 NZ LYS A 20 1.476 -4.527 2.465 1.00 0.00 N ATOM 0 H LYS A 20 2.744 -2.309 -2.370 1.00 0.00 H new ATOM 0 HA LYS A 20 1.439 -3.868 -0.536 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.543 -1.429 -0.505 1.00 0.00 H new ATOM 0 HB3 LYS A 20 0.873 -0.916 -0.641 1.00 0.00 H new ATOM 0 HG2 LYS A 20 1.020 -0.980 1.641 1.00 0.00 H new ATOM 0 HG3 LYS A 20 0.540 -2.644 1.372 1.00 0.00 H new ATOM 0 HD2 LYS A 20 3.476 -1.996 1.311 1.00 0.00 H new ATOM 0 HD3 LYS A 20 2.670 -2.012 2.867 1.00 0.00 H new ATOM 0 HE2 LYS A 20 2.841 -4.290 0.862 1.00 0.00 H new ATOM 0 HE3 LYS A 20 3.573 -4.222 2.453 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 1.727 -5.415 2.944 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 1.057 -3.870 3.153 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 0.788 -4.723 1.710 1.00 0.00 H new ATOM 263 N ALA A 21 -1.034 -3.859 -0.750 1.00 0.00 N ATOM 264 CA ALA A 21 -2.469 -3.985 -0.971 1.00 0.00 C ATOM 265 C ALA A 21 -3.258 -3.284 0.130 1.00 0.00 C ATOM 266 O ALA A 21 -2.722 -2.983 1.197 1.00 0.00 O ATOM 267 CB ALA A 21 -2.863 -5.452 -1.052 1.00 0.00 C ATOM 0 H ALA A 21 -0.666 -4.462 -0.014 1.00 0.00 H new ATOM 0 HA ALA A 21 -2.710 -3.502 -1.918 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -3.937 -5.532 -1.217 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -2.333 -5.926 -1.878 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -2.602 -5.951 -0.119 1.00 0.00 H new ATOM 273 N PHE A 22 -4.534 -3.024 -0.136 1.00 0.00 N ATOM 274 CA PHE A 22 -5.396 -2.356 0.832 1.00 0.00 C ATOM 275 C PHE A 22 -6.850 -2.781 0.648 1.00 0.00 C ATOM 276 O PHE A 22 -7.186 -3.490 -0.300 1.00 0.00 O ATOM 277 CB PHE A 22 -5.275 -0.837 0.692 1.00 0.00 C ATOM 278 CG PHE A 22 -3.889 -0.377 0.340 1.00 0.00 C ATOM 279 CD1 PHE A 22 -3.411 -0.502 -0.955 1.00 0.00 C ATOM 280 CD2 PHE A 22 -3.064 0.182 1.303 1.00 0.00 C ATOM 281 CE1 PHE A 22 -2.137 -0.079 -1.283 1.00 0.00 C ATOM 282 CE2 PHE A 22 -1.790 0.607 0.981 1.00 0.00 C ATOM 283 CZ PHE A 22 -1.325 0.475 -0.313 1.00 0.00 C ATOM 0 H PHE A 22 -4.994 -3.266 -1.014 1.00 0.00 H new ATOM 0 HA PHE A 22 -5.074 -2.648 1.831 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -5.969 -0.494 -0.075 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -5.578 -0.368 1.628 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -4.042 -0.935 -1.717 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -3.421 0.286 2.317 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -1.777 -0.181 -2.296 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -1.158 1.042 1.741 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.328 0.805 -0.566 1.00 0.00 H new ATOM 293 N ARG A 23 -7.708 -2.341 1.563 1.00 0.00 N ATOM 294 CA ARG A 23 -9.126 -2.676 1.504 1.00 0.00 C ATOM 295 C ARG A 23 -9.955 -1.463 1.092 1.00 0.00 C ATOM 296 O ARG A 23 -11.001 -1.601 0.459 1.00 0.00 O ATOM 297 CB ARG A 23 -9.605 -3.199 2.859 1.00 0.00 C ATOM 298 CG ARG A 23 -10.846 -4.073 2.771 1.00 0.00 C ATOM 299 CD ARG A 23 -11.145 -4.751 4.099 1.00 0.00 C ATOM 300 NE ARG A 23 -12.506 -5.279 4.150 1.00 0.00 N ATOM 301 CZ ARG A 23 -13.049 -5.806 5.241 1.00 0.00 C ATOM 302 NH1 ARG A 23 -12.351 -5.875 6.366 1.00 0.00 N ATOM 303 NH2 ARG A 23 -14.294 -6.265 5.209 1.00 0.00 N ATOM 0 H ARG A 23 -7.446 -1.752 2.354 1.00 0.00 H new ATOM 0 HA ARG A 23 -9.258 -3.456 0.754 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -8.801 -3.770 3.323 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -9.813 -2.352 3.513 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -11.700 -3.465 2.471 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -10.706 -4.829 1.999 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -10.435 -5.562 4.260 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -11.002 -4.037 4.911 1.00 0.00 H new ATOM 0 HE ARG A 23 -13.070 -5.241 3.301 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -11.394 -5.523 6.395 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -12.771 -6.280 7.203 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -14.835 -6.213 4.346 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -14.710 -6.670 6.048 1.00 0.00 H new ATOM 317 N GLN A 24 -9.480 -0.277 1.458 1.00 0.00 N ATOM 318 CA GLN A 24 -10.178 0.960 1.128 1.00 0.00 C ATOM 319 C GLN A 24 -9.305 1.864 0.264 1.00 0.00 C ATOM 320 O GLN A 24 -8.096 1.957 0.470 1.00 0.00 O ATOM 321 CB GLN A 24 -10.588 1.696 2.405 1.00 0.00 C ATOM 322 CG GLN A 24 -11.356 0.827 3.388 1.00 0.00 C ATOM 323 CD GLN A 24 -12.091 1.640 4.434 1.00 0.00 C ATOM 324 OE1 GLN A 24 -11.671 2.742 4.790 1.00 0.00 O ATOM 325 NE2 GLN A 24 -13.197 1.101 4.934 1.00 0.00 N ATOM 0 H GLN A 24 -8.615 -0.146 1.983 1.00 0.00 H new ATOM 0 HA GLN A 24 -11.073 0.702 0.563 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -9.694 2.082 2.895 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -11.201 2.557 2.138 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -12.072 0.213 2.842 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -10.664 0.146 3.883 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -13.509 0.185 4.611 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -13.734 1.603 5.641 1.00 0.00 H new ATOM 334 N ASN A 25 -9.927 2.528 -0.705 1.00 0.00 N ATOM 335 CA ASN A 25 -9.206 3.424 -1.602 1.00 0.00 C ATOM 336 C ASN A 25 -8.427 4.473 -0.813 1.00 0.00 C ATOM 337 O ASN A 25 -7.381 4.947 -1.256 1.00 0.00 O ATOM 338 CB ASN A 25 -10.179 4.111 -2.561 1.00 0.00 C ATOM 339 CG ASN A 25 -11.245 4.907 -1.832 1.00 0.00 C ATOM 340 OD1 ASN A 25 -11.547 4.641 -0.669 1.00 0.00 O ATOM 341 ND2 ASN A 25 -11.819 5.890 -2.515 1.00 0.00 N ATOM 0 H ASN A 25 -10.928 2.463 -0.889 1.00 0.00 H new ATOM 0 HA ASN A 25 -8.498 2.828 -2.178 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -9.624 4.775 -3.224 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -10.657 3.359 -3.189 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -12.542 6.461 -2.077 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -11.537 6.075 -3.478 1.00 0.00 H new ATOM 348 N ILE A 26 -8.945 4.829 0.358 1.00 0.00 N ATOM 349 CA ILE A 26 -8.297 5.819 1.210 1.00 0.00 C ATOM 350 C ILE A 26 -6.955 5.309 1.723 1.00 0.00 C ATOM 351 O ILE A 26 -5.982 6.060 1.799 1.00 0.00 O ATOM 352 CB ILE A 26 -9.184 6.194 2.411 1.00 0.00 C ATOM 353 CG1 ILE A 26 -8.467 7.207 3.306 1.00 0.00 C ATOM 354 CG2 ILE A 26 -9.557 4.950 3.204 1.00 0.00 C ATOM 355 CD1 ILE A 26 -9.407 8.133 4.045 1.00 0.00 C ATOM 0 H ILE A 26 -9.811 4.447 0.738 1.00 0.00 H new ATOM 0 HA ILE A 26 -8.135 6.706 0.597 1.00 0.00 H new ATOM 0 HB ILE A 26 -10.100 6.651 2.038 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -7.855 6.670 4.031 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -7.789 7.803 2.695 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -10.184 5.232 4.050 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -10.103 4.259 2.562 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -8.651 4.466 3.569 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -8.829 8.823 4.659 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -10.002 8.697 3.326 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -10.069 7.547 4.683 1.00 0.00 H new ATOM 367 N HIS A 27 -6.908 4.028 2.072 1.00 0.00 N ATOM 368 CA HIS A 27 -5.684 3.416 2.575 1.00 0.00 C ATOM 369 C HIS A 27 -4.575 3.479 1.529 1.00 0.00 C ATOM 370 O HIS A 27 -3.454 3.897 1.821 1.00 0.00 O ATOM 371 CB HIS A 27 -5.941 1.963 2.976 1.00 0.00 C ATOM 372 CG HIS A 27 -6.365 1.802 4.403 1.00 0.00 C ATOM 373 ND1 HIS A 27 -5.494 1.445 5.411 1.00 0.00 N ATOM 374 CD2 HIS A 27 -7.576 1.952 4.990 1.00 0.00 C ATOM 375 CE1 HIS A 27 -6.151 1.381 6.555 1.00 0.00 C ATOM 376 NE2 HIS A 27 -7.416 1.685 6.327 1.00 0.00 N ATOM 0 H HIS A 27 -7.704 3.393 2.016 1.00 0.00 H new ATOM 0 HA HIS A 27 -5.363 3.975 3.454 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -6.712 1.547 2.327 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -5.034 1.382 2.807 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -8.496 2.230 4.498 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -5.726 1.124 7.514 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -8.154 1.716 7.030 1.00 0.00 H new ATOM 384 N LEU A 28 -4.895 3.061 0.309 1.00 0.00 N ATOM 385 CA LEU A 28 -3.926 3.069 -0.781 1.00 0.00 C ATOM 386 C LEU A 28 -3.438 4.486 -1.066 1.00 0.00 C ATOM 387 O LEU A 28 -2.236 4.747 -1.083 1.00 0.00 O ATOM 388 CB LEU A 28 -4.545 2.467 -2.044 1.00 0.00 C ATOM 389 CG LEU A 28 -3.920 2.902 -3.370 1.00 0.00 C ATOM 390 CD1 LEU A 28 -2.525 2.316 -3.521 1.00 0.00 C ATOM 391 CD2 LEU A 28 -4.804 2.487 -4.537 1.00 0.00 C ATOM 0 H LEU A 28 -5.818 2.712 0.050 1.00 0.00 H new ATOM 0 HA LEU A 28 -3.071 2.464 -0.479 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -4.481 1.381 -1.974 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -5.604 2.723 -2.063 1.00 0.00 H new ATOM 0 HG LEU A 28 -3.837 3.989 -3.371 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -2.096 2.637 -4.471 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -1.894 2.663 -2.703 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -2.583 1.228 -3.498 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -4.344 2.805 -5.473 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -4.919 1.403 -4.539 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -5.783 2.956 -4.437 1.00 0.00 H new ATOM 403 N ALA A 29 -4.380 5.397 -1.286 1.00 0.00 N ATOM 404 CA ALA A 29 -4.046 6.788 -1.565 1.00 0.00 C ATOM 405 C ALA A 29 -3.158 7.370 -0.471 1.00 0.00 C ATOM 406 O ALA A 29 -2.200 8.091 -0.753 1.00 0.00 O ATOM 407 CB ALA A 29 -5.314 7.616 -1.714 1.00 0.00 C ATOM 0 H ALA A 29 -5.380 5.197 -1.276 1.00 0.00 H new ATOM 0 HA ALA A 29 -3.491 6.821 -2.503 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -5.049 8.653 -1.922 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -5.911 7.222 -2.536 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -5.891 7.567 -0.791 1.00 0.00 H new ATOM 413 N SER A 30 -3.482 7.054 0.779 1.00 0.00 N ATOM 414 CA SER A 30 -2.716 7.549 1.916 1.00 0.00 C ATOM 415 C SER A 30 -1.315 6.944 1.933 1.00 0.00 C ATOM 416 O SER A 30 -0.389 7.511 2.513 1.00 0.00 O ATOM 417 CB SER A 30 -3.439 7.225 3.225 1.00 0.00 C ATOM 418 OG SER A 30 -2.612 7.493 4.344 1.00 0.00 O ATOM 0 H SER A 30 -4.270 6.457 1.030 1.00 0.00 H new ATOM 0 HA SER A 30 -2.625 8.631 1.817 1.00 0.00 H new ATOM 0 HB2 SER A 30 -4.353 7.815 3.295 1.00 0.00 H new ATOM 0 HB3 SER A 30 -3.735 6.176 3.231 1.00 0.00 H new ATOM 0 HG SER A 30 -3.097 7.279 5.168 1.00 0.00 H new ATOM 424 N HIS A 31 -1.169 5.789 1.291 1.00 0.00 N ATOM 425 CA HIS A 31 0.118 5.106 1.231 1.00 0.00 C ATOM 426 C HIS A 31 0.965 5.642 0.080 1.00 0.00 C ATOM 427 O HIS A 31 2.134 5.984 0.262 1.00 0.00 O ATOM 428 CB HIS A 31 -0.087 3.599 1.070 1.00 0.00 C ATOM 429 CG HIS A 31 1.109 2.888 0.515 1.00 0.00 C ATOM 430 ND1 HIS A 31 2.204 2.548 1.280 1.00 0.00 N ATOM 431 CD2 HIS A 31 1.376 2.451 -0.737 1.00 0.00 C ATOM 432 CE1 HIS A 31 3.095 1.934 0.522 1.00 0.00 C ATOM 433 NE2 HIS A 31 2.616 1.861 -0.707 1.00 0.00 N ATOM 0 H HIS A 31 -1.926 5.307 0.805 1.00 0.00 H new ATOM 0 HA HIS A 31 0.645 5.295 2.166 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -0.337 3.169 2.040 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -0.940 3.425 0.414 1.00 0.00 H new ATOM 0 HD1 HIS A 31 2.310 2.740 2.276 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.734 2.548 -1.600 1.00 0.00 H new ATOM 0 HE1 HIS A 31 4.052 1.556 0.851 1.00 0.00 H new ATOM 441 N LEU A 32 0.367 5.712 -1.104 1.00 0.00 N ATOM 442 CA LEU A 32 1.066 6.205 -2.286 1.00 0.00 C ATOM 443 C LEU A 32 1.873 7.457 -1.957 1.00 0.00 C ATOM 444 O LEU A 32 2.869 7.757 -2.617 1.00 0.00 O ATOM 445 CB LEU A 32 0.067 6.508 -3.404 1.00 0.00 C ATOM 446 CG LEU A 32 -0.633 5.298 -4.024 1.00 0.00 C ATOM 447 CD1 LEU A 32 -1.832 5.740 -4.850 1.00 0.00 C ATOM 448 CD2 LEU A 32 0.340 4.499 -4.878 1.00 0.00 C ATOM 0 H LEU A 32 -0.600 5.434 -1.271 1.00 0.00 H new ATOM 0 HA LEU A 32 1.754 5.429 -2.622 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -0.695 7.181 -3.011 1.00 0.00 H new ATOM 0 HB3 LEU A 32 0.590 7.045 -4.195 1.00 0.00 H new ATOM 0 HG LEU A 32 -0.990 4.656 -3.218 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -2.318 4.866 -5.283 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -2.539 6.268 -4.211 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -1.499 6.403 -5.648 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -0.175 3.642 -5.311 1.00 0.00 H new ATOM 0 HD22 LEU A 32 0.727 5.131 -5.677 1.00 0.00 H new ATOM 0 HD23 LEU A 32 1.166 4.150 -4.259 1.00 0.00 H new ATOM 460 N ARG A 33 1.439 8.183 -0.932 1.00 0.00 N ATOM 461 CA ARG A 33 2.122 9.402 -0.516 1.00 0.00 C ATOM 462 C ARG A 33 3.515 9.087 0.023 1.00 0.00 C ATOM 463 O ARG A 33 4.487 9.767 -0.308 1.00 0.00 O ATOM 464 CB ARG A 33 1.304 10.131 0.551 1.00 0.00 C ATOM 465 CG ARG A 33 -0.198 9.961 0.389 1.00 0.00 C ATOM 466 CD ARG A 33 -0.955 11.173 0.909 1.00 0.00 C ATOM 467 NE ARG A 33 -1.278 11.049 2.328 1.00 0.00 N ATOM 468 CZ ARG A 33 -1.644 12.073 3.091 1.00 0.00 C ATOM 469 NH1 ARG A 33 -1.733 13.291 2.573 1.00 0.00 N ATOM 470 NH2 ARG A 33 -1.922 11.881 4.373 1.00 0.00 N ATOM 0 H ARG A 33 0.618 7.948 -0.374 1.00 0.00 H new ATOM 0 HA ARG A 33 2.225 10.047 -1.389 1.00 0.00 H new ATOM 0 HB2 ARG A 33 1.598 9.766 1.535 1.00 0.00 H new ATOM 0 HB3 ARG A 33 1.546 11.193 0.520 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -0.436 9.806 -0.663 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -0.524 9.070 0.925 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -0.356 12.070 0.751 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -1.875 11.299 0.337 1.00 0.00 H new ATOM 0 HE ARG A 33 -1.219 10.125 2.757 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -1.520 13.443 1.587 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -2.014 14.076 3.161 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -1.855 10.946 4.775 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -2.203 12.668 4.957 1.00 0.00 H new ATOM 484 N ILE A 34 3.603 8.054 0.854 1.00 0.00 N ATOM 485 CA ILE A 34 4.876 7.650 1.437 1.00 0.00 C ATOM 486 C ILE A 34 5.962 7.549 0.371 1.00 0.00 C ATOM 487 O ILE A 34 7.149 7.694 0.663 1.00 0.00 O ATOM 488 CB ILE A 34 4.758 6.298 2.164 1.00 0.00 C ATOM 489 CG1 ILE A 34 4.739 5.150 1.152 1.00 0.00 C ATOM 490 CG2 ILE A 34 3.508 6.269 3.030 1.00 0.00 C ATOM 491 CD1 ILE A 34 6.114 4.622 0.811 1.00 0.00 C ATOM 0 H ILE A 34 2.808 7.482 1.139 1.00 0.00 H new ATOM 0 HA ILE A 34 5.150 8.419 2.159 1.00 0.00 H new ATOM 0 HB ILE A 34 5.627 6.173 2.811 1.00 0.00 H new ATOM 0 HG12 ILE A 34 4.134 4.335 1.551 1.00 0.00 H new ATOM 0 HG13 ILE A 34 4.252 5.490 0.238 1.00 0.00 H new ATOM 0 HG21 ILE A 34 3.439 5.307 3.537 1.00 0.00 H new ATOM 0 HG22 ILE A 34 3.560 7.067 3.771 1.00 0.00 H new ATOM 0 HG23 ILE A 34 2.628 6.413 2.403 1.00 0.00 H new ATOM 0 HD11 ILE A 34 6.023 3.811 0.089 1.00 0.00 H new ATOM 0 HD12 ILE A 34 6.716 5.424 0.383 1.00 0.00 H new ATOM 0 HD13 ILE A 34 6.596 4.251 1.715 1.00 0.00 H new ATOM 503 N HIS A 35 5.547 7.301 -0.867 1.00 0.00 N ATOM 504 CA HIS A 35 6.484 7.183 -1.978 1.00 0.00 C ATOM 505 C HIS A 35 7.099 8.537 -2.317 1.00 0.00 C ATOM 506 O HIS A 35 8.265 8.623 -2.704 1.00 0.00 O ATOM 507 CB HIS A 35 5.780 6.608 -3.208 1.00 0.00 C ATOM 508 CG HIS A 35 5.433 5.157 -3.076 1.00 0.00 C ATOM 509 ND1 HIS A 35 6.132 4.155 -3.715 1.00 0.00 N ATOM 510 CD2 HIS A 35 4.455 4.541 -2.371 1.00 0.00 C ATOM 511 CE1 HIS A 35 5.598 2.985 -3.410 1.00 0.00 C ATOM 512 NE2 HIS A 35 4.579 3.192 -2.596 1.00 0.00 N ATOM 0 H HIS A 35 4.568 7.178 -1.126 1.00 0.00 H new ATOM 0 HA HIS A 35 7.283 6.506 -1.676 1.00 0.00 H new ATOM 0 HB2 HIS A 35 4.868 7.176 -3.393 1.00 0.00 H new ATOM 0 HB3 HIS A 35 6.421 6.742 -4.079 1.00 0.00 H new ATOM 0 HD2 HIS A 35 3.715 5.021 -1.748 1.00 0.00 H new ATOM 0 HE1 HIS A 35 5.937 2.023 -3.766 1.00 0.00 H new ATOM 0 HE2 HIS A 35 3.981 2.467 -2.199 1.00 0.00 H new