USER MOD reduce.3.24.130724 H: found=0, std=0, add=182, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 182 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 Single : A 12 GLN : amide:sc= -0.312 K(o=-0.31,f=-2.8!) USER MOD Single : A 13 TYR OH : rot 175:sc= 1.42 USER MOD Single : A 16 THR OG1 : rot 85:sc= 0.449 USER MOD Single : A 21 HIS : no HE2:sc= -3.95! C(o=-3.9!,f=-6!) USER MOD Single : A 23 GLN : amide:sc= -0.0475 X(o=-0.048,f=0) USER MOD ----------------------------------------------------------------- ATOM 114 N LEU A 7 -15.088 1.629 -2.760 1.00 0.00 N ATOM 115 CA LEU A 7 -13.821 2.367 -2.448 1.00 0.00 C ATOM 116 C LEU A 7 -12.923 1.532 -1.522 1.00 0.00 C ATOM 117 O LEU A 7 -11.715 1.671 -1.558 1.00 0.00 O ATOM 118 CB LEU A 7 -14.246 3.673 -1.766 1.00 0.00 C ATOM 119 CG LEU A 7 -13.142 4.723 -1.939 1.00 0.00 C ATOM 120 CD1 LEU A 7 -13.317 5.443 -3.279 1.00 0.00 C ATOM 121 CD2 LEU A 7 -13.221 5.745 -0.801 1.00 0.00 C ATOM 0 HA LEU A 7 -13.243 2.565 -3.350 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -15.178 4.035 -2.199 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -14.434 3.498 -0.707 1.00 0.00 H new ATOM 0 HG LEU A 7 -12.172 4.227 -1.918 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -12.530 6.188 -3.397 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -13.256 4.719 -4.092 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -14.289 5.935 -3.303 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -12.435 6.490 -0.926 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -14.194 6.236 -0.820 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -13.090 5.237 0.154 1.00 0.00 H new ATOM 133 N ILE A 8 -13.499 0.669 -0.703 1.00 0.00 N ATOM 134 CA ILE A 8 -12.679 -0.184 0.226 1.00 0.00 C ATOM 135 C ILE A 8 -11.624 -0.962 -0.581 1.00 0.00 C ATOM 136 O ILE A 8 -10.473 -1.032 -0.189 1.00 0.00 O ATOM 137 CB ILE A 8 -13.669 -1.145 0.914 1.00 0.00 C ATOM 138 CG1 ILE A 8 -14.648 -0.350 1.791 1.00 0.00 C ATOM 139 CG2 ILE A 8 -12.909 -2.139 1.800 1.00 0.00 C ATOM 140 CD1 ILE A 8 -15.941 -1.149 1.975 1.00 0.00 C ATOM 0 H ILE A 8 -14.506 0.521 -0.640 1.00 0.00 H new ATOM 0 HA ILE A 8 -12.145 0.413 0.965 1.00 0.00 H new ATOM 0 HB ILE A 8 -14.218 -1.685 0.143 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -14.196 -0.142 2.761 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -14.867 0.613 1.329 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -13.618 -2.813 2.281 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -12.217 -2.717 1.188 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -12.351 -1.595 2.562 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -16.633 -0.582 2.598 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -16.396 -1.334 1.002 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -15.715 -2.100 2.457 1.00 0.00 H new ATOM 152 N TRP A 9 -12.019 -1.529 -1.705 1.00 0.00 N ATOM 153 CA TRP A 9 -11.059 -2.299 -2.568 1.00 0.00 C ATOM 154 C TRP A 9 -9.901 -1.382 -2.990 1.00 0.00 C ATOM 155 O TRP A 9 -8.746 -1.732 -2.847 1.00 0.00 O ATOM 156 CB TRP A 9 -11.864 -2.740 -3.802 1.00 0.00 C ATOM 157 CG TRP A 9 -12.092 -4.222 -3.793 1.00 0.00 C ATOM 158 CD1 TRP A 9 -12.526 -4.948 -2.733 1.00 0.00 C ATOM 159 CD2 TRP A 9 -11.908 -5.169 -4.885 1.00 0.00 C ATOM 160 NE1 TRP A 9 -12.618 -6.277 -3.106 1.00 0.00 N ATOM 161 CE2 TRP A 9 -12.247 -6.465 -4.423 1.00 0.00 C ATOM 162 CE3 TRP A 9 -11.483 -5.033 -6.218 1.00 0.00 C ATOM 163 CZ2 TRP A 9 -12.165 -7.583 -5.256 1.00 0.00 C ATOM 164 CZ3 TRP A 9 -11.402 -6.154 -7.058 1.00 0.00 C ATOM 165 CH2 TRP A 9 -11.742 -7.426 -6.579 1.00 0.00 C ATOM 0 H TRP A 9 -12.974 -1.489 -2.062 1.00 0.00 H new ATOM 0 HA TRP A 9 -10.634 -3.155 -2.044 1.00 0.00 H new ATOM 0 HB2 TRP A 9 -12.822 -2.221 -3.820 1.00 0.00 H new ATOM 0 HB3 TRP A 9 -11.331 -2.456 -4.709 1.00 0.00 H new ATOM 0 HD1 TRP A 9 -12.762 -4.553 -1.756 1.00 0.00 H new ATOM 0 HE1 TRP A 9 -12.923 -7.026 -2.484 1.00 0.00 H new ATOM 0 HE3 TRP A 9 -11.217 -4.058 -6.599 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 -12.426 -8.561 -4.881 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 -11.075 -6.036 -8.081 1.00 0.00 H new ATOM 0 HH2 TRP A 9 -11.677 -8.284 -7.231 1.00 0.00 H new ATOM 176 N TRP A 10 -10.218 -0.211 -3.502 1.00 0.00 N ATOM 177 CA TRP A 10 -9.161 0.762 -3.944 1.00 0.00 C ATOM 178 C TRP A 10 -8.194 1.069 -2.796 1.00 0.00 C ATOM 179 O TRP A 10 -6.992 1.073 -2.987 1.00 0.00 O ATOM 180 CB TRP A 10 -9.911 2.036 -4.351 1.00 0.00 C ATOM 181 CG TRP A 10 -10.443 1.882 -5.739 1.00 0.00 C ATOM 182 CD1 TRP A 10 -11.752 1.820 -6.070 1.00 0.00 C ATOM 183 CD2 TRP A 10 -9.697 1.769 -6.982 1.00 0.00 C ATOM 184 NE1 TRP A 10 -11.858 1.676 -7.441 1.00 0.00 N ATOM 185 CE2 TRP A 10 -10.617 1.640 -8.049 1.00 0.00 C ATOM 186 CE3 TRP A 10 -8.325 1.767 -7.283 1.00 0.00 C ATOM 187 CZ2 TRP A 10 -10.187 1.511 -9.371 1.00 0.00 C ATOM 188 CZ3 TRP A 10 -7.889 1.640 -8.609 1.00 0.00 C ATOM 189 CH2 TRP A 10 -8.817 1.512 -9.651 1.00 0.00 C ATOM 0 H TRP A 10 -11.175 0.115 -3.634 1.00 0.00 H new ATOM 0 HA TRP A 10 -8.569 0.357 -4.765 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -10.729 2.226 -3.656 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -9.243 2.896 -4.300 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -12.579 1.874 -5.378 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -12.743 1.605 -7.942 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -7.601 1.864 -6.487 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -10.906 1.411 -10.170 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -6.832 1.641 -8.829 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -8.474 1.414 -10.670 1.00 0.00 H new ATOM 200 N LEU A 11 -8.712 1.323 -1.615 1.00 0.00 N ATOM 201 CA LEU A 11 -7.831 1.631 -0.439 1.00 0.00 C ATOM 202 C LEU A 11 -6.920 0.435 -0.124 1.00 0.00 C ATOM 203 O LEU A 11 -5.755 0.616 0.178 1.00 0.00 O ATOM 204 CB LEU A 11 -8.781 1.936 0.727 1.00 0.00 C ATOM 205 CG LEU A 11 -8.925 3.454 0.891 1.00 0.00 C ATOM 206 CD1 LEU A 11 -9.611 4.056 -0.340 1.00 0.00 C ATOM 207 CD2 LEU A 11 -9.767 3.753 2.134 1.00 0.00 C ATOM 0 H LEU A 11 -9.712 1.330 -1.414 1.00 0.00 H new ATOM 0 HA LEU A 11 -7.171 2.476 -0.634 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -9.756 1.486 0.542 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -8.397 1.496 1.647 1.00 0.00 H new ATOM 0 HG LEU A 11 -7.934 3.895 0.999 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -9.708 5.134 -0.212 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -9.013 3.848 -1.228 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -10.601 3.614 -0.457 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -9.871 4.832 2.252 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -10.754 3.304 2.022 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -9.277 3.337 3.014 1.00 0.00 H new ATOM 219 N GLN A 12 -7.436 -0.775 -0.202 1.00 0.00 N ATOM 220 CA GLN A 12 -6.598 -1.989 0.079 1.00 0.00 C ATOM 221 C GLN A 12 -5.421 -2.041 -0.911 1.00 0.00 C ATOM 222 O GLN A 12 -4.308 -2.378 -0.545 1.00 0.00 O ATOM 223 CB GLN A 12 -7.531 -3.192 -0.114 1.00 0.00 C ATOM 224 CG GLN A 12 -6.975 -4.411 0.637 1.00 0.00 C ATOM 225 CD GLN A 12 -6.507 -5.502 -0.339 1.00 0.00 C ATOM 226 OE1 GLN A 12 -6.514 -5.327 -1.542 1.00 0.00 O ATOM 227 NE2 GLN A 12 -6.091 -6.643 0.137 1.00 0.00 N ATOM 0 H GLN A 12 -8.406 -0.973 -0.449 1.00 0.00 H new ATOM 0 HA GLN A 12 -6.176 -1.979 1.084 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -8.529 -2.952 0.253 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -7.628 -3.421 -1.175 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -6.142 -4.103 1.268 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -7.742 -4.815 1.297 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -6.080 -6.802 1.144 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -5.776 -7.376 -0.498 1.00 0.00 H new ATOM 236 N TYR A 13 -5.667 -1.697 -2.158 1.00 0.00 N ATOM 237 CA TYR A 13 -4.577 -1.703 -3.189 1.00 0.00 C ATOM 238 C TYR A 13 -3.598 -0.547 -2.919 1.00 0.00 C ATOM 239 O TYR A 13 -2.411 -0.664 -3.167 1.00 0.00 O ATOM 240 CB TYR A 13 -5.284 -1.513 -4.541 1.00 0.00 C ATOM 241 CG TYR A 13 -6.123 -2.729 -4.876 1.00 0.00 C ATOM 242 CD1 TYR A 13 -5.599 -4.023 -4.731 1.00 0.00 C ATOM 243 CD2 TYR A 13 -7.433 -2.555 -5.333 1.00 0.00 C ATOM 244 CE1 TYR A 13 -6.389 -5.136 -5.042 1.00 0.00 C ATOM 245 CE2 TYR A 13 -8.222 -3.666 -5.642 1.00 0.00 C ATOM 246 CZ TYR A 13 -7.700 -4.956 -5.497 1.00 0.00 C ATOM 247 OH TYR A 13 -8.480 -6.053 -5.800 1.00 0.00 O ATOM 0 H TYR A 13 -6.582 -1.411 -2.506 1.00 0.00 H new ATOM 0 HA TYR A 13 -3.999 -2.627 -3.171 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -5.916 -0.626 -4.506 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -4.545 -1.347 -5.325 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -4.587 -4.160 -4.380 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -7.836 -1.560 -5.447 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -5.987 -6.132 -4.931 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -9.234 -3.529 -5.993 1.00 0.00 H new ATOM 0 HH TYR A 13 -9.387 -5.758 -6.024 1.00 0.00 H new ATOM 257 N PHE A 14 -4.096 0.559 -2.409 1.00 0.00 N ATOM 258 CA PHE A 14 -3.219 1.736 -2.106 1.00 0.00 C ATOM 259 C PHE A 14 -2.223 1.388 -0.987 1.00 0.00 C ATOM 260 O PHE A 14 -1.065 1.763 -1.050 1.00 0.00 O ATOM 261 CB PHE A 14 -4.177 2.848 -1.658 1.00 0.00 C ATOM 262 CG PHE A 14 -3.510 4.195 -1.817 1.00 0.00 C ATOM 263 CD1 PHE A 14 -3.507 4.835 -3.063 1.00 0.00 C ATOM 264 CD2 PHE A 14 -2.893 4.803 -0.717 1.00 0.00 C ATOM 265 CE1 PHE A 14 -2.890 6.084 -3.207 1.00 0.00 C ATOM 266 CE2 PHE A 14 -2.276 6.051 -0.862 1.00 0.00 C ATOM 267 CZ PHE A 14 -2.274 6.691 -2.107 1.00 0.00 C ATOM 0 H PHE A 14 -5.082 0.695 -2.188 1.00 0.00 H new ATOM 0 HA PHE A 14 -2.626 2.039 -2.969 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -5.091 2.813 -2.250 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -4.465 2.695 -0.618 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -3.980 4.365 -3.913 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -2.893 4.309 0.243 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -2.890 6.579 -4.167 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -1.801 6.520 -0.013 1.00 0.00 H new ATOM 0 HZ PHE A 14 -1.797 7.653 -2.219 1.00 0.00 H new ATOM 277 N ILE A 15 -2.667 0.676 0.028 1.00 0.00 N ATOM 278 CA ILE A 15 -1.757 0.294 1.158 1.00 0.00 C ATOM 279 C ILE A 15 -0.761 -0.783 0.698 1.00 0.00 C ATOM 280 O ILE A 15 0.417 -0.678 0.984 1.00 0.00 O ATOM 281 CB ILE A 15 -2.684 -0.199 2.293 1.00 0.00 C ATOM 282 CG1 ILE A 15 -3.052 0.987 3.194 1.00 0.00 C ATOM 283 CG2 ILE A 15 -1.993 -1.266 3.154 1.00 0.00 C ATOM 284 CD1 ILE A 15 -4.339 1.648 2.698 1.00 0.00 C ATOM 0 H ILE A 15 -3.626 0.342 0.121 1.00 0.00 H new ATOM 0 HA ILE A 15 -1.148 1.129 1.505 1.00 0.00 H new ATOM 0 HB ILE A 15 -3.573 -0.635 1.838 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -3.182 0.646 4.221 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -2.240 1.714 3.200 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -2.671 -1.592 3.943 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -1.725 -2.119 2.531 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -1.092 -0.846 3.601 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -4.590 2.488 3.346 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -4.195 2.006 1.679 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -5.151 0.921 2.716 1.00 0.00 H new ATOM 296 N THR A 16 -1.213 -1.802 -0.007 1.00 0.00 N ATOM 297 CA THR A 16 -0.276 -2.879 -0.483 1.00 0.00 C ATOM 298 C THR A 16 0.863 -2.251 -1.305 1.00 0.00 C ATOM 299 O THR A 16 2.022 -2.571 -1.114 1.00 0.00 O ATOM 300 CB THR A 16 -1.125 -3.830 -1.344 1.00 0.00 C ATOM 301 OG1 THR A 16 -2.120 -4.437 -0.530 1.00 0.00 O ATOM 302 CG2 THR A 16 -0.247 -4.927 -1.956 1.00 0.00 C ATOM 0 H THR A 16 -2.189 -1.933 -0.272 1.00 0.00 H new ATOM 0 HA THR A 16 0.186 -3.417 0.345 1.00 0.00 H new ATOM 0 HB THR A 16 -1.590 -3.256 -2.146 1.00 0.00 H new ATOM 0 HG1 THR A 16 -2.902 -3.848 -0.475 1.00 0.00 H new ATOM 0 HG21 THR A 16 -0.864 -5.591 -2.562 1.00 0.00 H new ATOM 0 HG22 THR A 16 0.520 -4.472 -2.583 1.00 0.00 H new ATOM 0 HG23 THR A 16 0.228 -5.500 -1.159 1.00 0.00 H new ATOM 310 N ARG A 17 0.532 -1.353 -2.207 1.00 0.00 N ATOM 311 CA ARG A 17 1.576 -0.681 -3.045 1.00 0.00 C ATOM 312 C ARG A 17 2.470 0.203 -2.158 1.00 0.00 C ATOM 313 O ARG A 17 3.672 0.254 -2.348 1.00 0.00 O ATOM 314 CB ARG A 17 0.795 0.165 -4.057 1.00 0.00 C ATOM 315 CG ARG A 17 1.707 0.556 -5.226 1.00 0.00 C ATOM 316 CD ARG A 17 0.899 1.334 -6.271 1.00 0.00 C ATOM 317 NE ARG A 17 0.727 2.702 -5.699 1.00 0.00 N ATOM 318 CZ ARG A 17 0.910 3.755 -6.447 1.00 0.00 C ATOM 319 NH1 ARG A 17 2.124 4.109 -6.789 1.00 0.00 N ATOM 320 NH2 ARG A 17 -0.123 4.451 -6.849 1.00 0.00 N ATOM 0 H ARG A 17 -0.425 -1.056 -2.398 1.00 0.00 H new ATOM 0 HA ARG A 17 2.233 -1.393 -3.545 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -0.064 -0.395 -4.426 1.00 0.00 H new ATOM 0 HB3 ARG A 17 0.407 1.061 -3.572 1.00 0.00 H new ATOM 0 HG2 ARG A 17 2.536 1.165 -4.866 1.00 0.00 H new ATOM 0 HG3 ARG A 17 2.140 -0.337 -5.677 1.00 0.00 H new ATOM 0 HD2 ARG A 17 1.423 1.370 -7.226 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -0.065 0.860 -6.455 1.00 0.00 H new ATOM 0 HE ARG A 17 0.465 2.814 -4.719 1.00 0.00 H new ATOM 0 HH11 ARG A 17 2.924 3.562 -6.471 1.00 0.00 H new ATOM 0 HH12 ARG A 17 2.270 4.932 -7.374 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -1.065 4.169 -6.577 1.00 0.00 H new ATOM 0 HH22 ARG A 17 0.014 5.275 -7.434 1.00 0.00 H new ATOM 334 N ALA A 18 1.890 0.886 -1.192 1.00 0.00 N ATOM 335 CA ALA A 18 2.691 1.764 -0.276 1.00 0.00 C ATOM 336 C ALA A 18 3.717 0.922 0.495 1.00 0.00 C ATOM 337 O ALA A 18 4.881 1.269 0.569 1.00 0.00 O ATOM 338 CB ALA A 18 1.679 2.399 0.684 1.00 0.00 C ATOM 0 H ALA A 18 0.888 0.871 -1.000 1.00 0.00 H new ATOM 0 HA ALA A 18 3.247 2.525 -0.824 1.00 0.00 H new ATOM 0 HB1 ALA A 18 2.201 3.054 1.382 1.00 0.00 H new ATOM 0 HB2 ALA A 18 0.953 2.980 0.115 1.00 0.00 H new ATOM 0 HB3 ALA A 18 1.163 1.616 1.239 1.00 0.00 H new ATOM 344 N GLU A 19 3.286 -0.185 1.059 1.00 0.00 N ATOM 345 CA GLU A 19 4.217 -1.079 1.828 1.00 0.00 C ATOM 346 C GLU A 19 5.309 -1.658 0.905 1.00 0.00 C ATOM 347 O GLU A 19 6.399 -1.969 1.350 1.00 0.00 O ATOM 348 CB GLU A 19 3.332 -2.203 2.393 1.00 0.00 C ATOM 349 CG GLU A 19 3.442 -2.240 3.923 1.00 0.00 C ATOM 350 CD GLU A 19 4.466 -3.301 4.341 1.00 0.00 C ATOM 351 OE1 GLU A 19 5.651 -3.025 4.241 1.00 0.00 O ATOM 352 OE2 GLU A 19 4.048 -4.371 4.752 1.00 0.00 O ATOM 0 H GLU A 19 2.320 -0.510 1.019 1.00 0.00 H new ATOM 0 HA GLU A 19 4.735 -0.535 2.618 1.00 0.00 H new ATOM 0 HB2 GLU A 19 2.295 -2.043 2.099 1.00 0.00 H new ATOM 0 HB3 GLU A 19 3.637 -3.162 1.975 1.00 0.00 H new ATOM 0 HG2 GLU A 19 3.743 -1.262 4.300 1.00 0.00 H new ATOM 0 HG3 GLU A 19 2.470 -2.466 4.362 1.00 0.00 H new ATOM 359 N ALA A 20 5.020 -1.804 -0.372 1.00 0.00 N ATOM 360 CA ALA A 20 6.026 -2.360 -1.336 1.00 0.00 C ATOM 361 C ALA A 20 7.197 -1.385 -1.530 1.00 0.00 C ATOM 362 O ALA A 20 8.344 -1.789 -1.502 1.00 0.00 O ATOM 363 CB ALA A 20 5.268 -2.562 -2.652 1.00 0.00 C ATOM 0 H ALA A 20 4.122 -1.559 -0.788 1.00 0.00 H new ATOM 0 HA ALA A 20 6.456 -3.292 -0.970 1.00 0.00 H new ATOM 0 HB1 ALA A 20 5.945 -2.967 -3.404 1.00 0.00 H new ATOM 0 HB2 ALA A 20 4.443 -3.257 -2.494 1.00 0.00 H new ATOM 0 HB3 ALA A 20 4.875 -1.605 -2.996 1.00 0.00 H new ATOM 369 N HIS A 21 6.925 -0.114 -1.730 1.00 0.00 N ATOM 370 CA HIS A 21 8.038 0.870 -1.925 1.00 0.00 C ATOM 371 C HIS A 21 8.565 1.377 -0.571 1.00 0.00 C ATOM 372 O HIS A 21 9.733 1.693 -0.451 1.00 0.00 O ATOM 373 CB HIS A 21 7.471 2.003 -2.808 1.00 0.00 C ATOM 374 CG HIS A 21 6.542 2.917 -2.049 1.00 0.00 C ATOM 375 ND1 HIS A 21 7.000 3.851 -1.133 1.00 0.00 N ATOM 376 CD2 HIS A 21 5.178 3.054 -2.069 1.00 0.00 C ATOM 377 CE1 HIS A 21 5.932 4.500 -0.642 1.00 0.00 C ATOM 378 NE2 HIS A 21 4.795 4.055 -1.179 1.00 0.00 N ATOM 0 H HIS A 21 5.985 0.281 -1.766 1.00 0.00 H new ATOM 0 HA HIS A 21 8.898 0.415 -2.416 1.00 0.00 H new ATOM 0 HB2 HIS A 21 8.295 2.587 -3.218 1.00 0.00 H new ATOM 0 HB3 HIS A 21 6.937 1.568 -3.653 1.00 0.00 H new ATOM 0 HD1 HIS A 21 7.974 4.016 -0.878 1.00 0.00 H new ATOM 0 HD2 HIS A 21 4.503 2.474 -2.681 1.00 0.00 H new ATOM 0 HE1 HIS A 21 5.987 5.286 0.097 1.00 0.00 H new ATOM 386 N LEU A 22 7.720 1.451 0.438 1.00 0.00 N ATOM 387 CA LEU A 22 8.161 1.935 1.790 1.00 0.00 C ATOM 388 C LEU A 22 9.241 1.016 2.383 1.00 0.00 C ATOM 389 O LEU A 22 10.149 1.488 3.038 1.00 0.00 O ATOM 390 CB LEU A 22 6.901 1.925 2.665 1.00 0.00 C ATOM 391 CG LEU A 22 7.176 2.624 4.004 1.00 0.00 C ATOM 392 CD1 LEU A 22 6.059 3.627 4.304 1.00 0.00 C ATOM 393 CD2 LEU A 22 7.228 1.580 5.125 1.00 0.00 C ATOM 0 H LEU A 22 6.735 1.194 0.380 1.00 0.00 H new ATOM 0 HA LEU A 22 8.603 2.929 1.730 1.00 0.00 H new ATOM 0 HB2 LEU A 22 6.085 2.428 2.145 1.00 0.00 H new ATOM 0 HB3 LEU A 22 6.581 0.898 2.842 1.00 0.00 H new ATOM 0 HG LEU A 22 8.130 3.149 3.944 1.00 0.00 H new ATOM 0 HD11 LEU A 22 6.259 4.120 5.255 1.00 0.00 H new ATOM 0 HD12 LEU A 22 6.017 4.373 3.510 1.00 0.00 H new ATOM 0 HD13 LEU A 22 5.105 3.103 4.360 1.00 0.00 H new ATOM 0 HD21 LEU A 22 7.423 2.076 6.076 1.00 0.00 H new ATOM 0 HD22 LEU A 22 6.274 1.056 5.179 1.00 0.00 H new ATOM 0 HD23 LEU A 22 8.024 0.864 4.919 1.00 0.00 H new ATOM 405 N GLN A 23 9.158 -0.279 2.163 1.00 0.00 N ATOM 406 CA GLN A 23 10.198 -1.208 2.726 1.00 0.00 C ATOM 407 C GLN A 23 11.595 -0.889 2.165 1.00 0.00 C ATOM 408 O GLN A 23 12.596 -1.137 2.811 1.00 0.00 O ATOM 409 CB GLN A 23 9.746 -2.632 2.362 1.00 0.00 C ATOM 410 CG GLN A 23 10.085 -2.958 0.902 1.00 0.00 C ATOM 411 CD GLN A 23 9.548 -4.343 0.541 1.00 0.00 C ATOM 412 OE1 GLN A 23 10.310 -5.255 0.297 1.00 0.00 O ATOM 413 NE2 GLN A 23 8.259 -4.545 0.495 1.00 0.00 N ATOM 0 H GLN A 23 8.421 -0.731 1.622 1.00 0.00 H new ATOM 0 HA GLN A 23 10.284 -1.096 3.807 1.00 0.00 H new ATOM 0 HB2 GLN A 23 10.231 -3.352 3.021 1.00 0.00 H new ATOM 0 HB3 GLN A 23 8.672 -2.728 2.520 1.00 0.00 H new ATOM 0 HG2 GLN A 23 9.651 -2.207 0.242 1.00 0.00 H new ATOM 0 HG3 GLN A 23 11.164 -2.927 0.754 1.00 0.00 H new ATOM 0 HE21 GLN A 23 7.615 -3.781 0.700 1.00 0.00 H new ATOM 0 HE22 GLN A 23 7.896 -5.467 0.255 1.00 0.00 H new ATOM 422 N VAL A 24 11.659 -0.335 0.978 1.00 0.00 N ATOM 423 CA VAL A 24 12.982 0.016 0.364 1.00 0.00 C ATOM 424 C VAL A 24 13.303 1.509 0.591 1.00 0.00 C ATOM 425 O VAL A 24 14.206 2.046 -0.026 1.00 0.00 O ATOM 426 CB VAL A 24 12.855 -0.300 -1.140 1.00 0.00 C ATOM 427 CG1 VAL A 24 14.237 -0.259 -1.803 1.00 0.00 C ATOM 428 CG2 VAL A 24 12.260 -1.700 -1.352 1.00 0.00 C ATOM 0 H VAL A 24 10.847 -0.109 0.403 1.00 0.00 H new ATOM 0 HA VAL A 24 13.796 -0.552 0.815 1.00 0.00 H new ATOM 0 HB VAL A 24 12.199 0.448 -1.585 1.00 0.00 H new ATOM 0 HG11 VAL A 24 14.138 -0.483 -2.865 1.00 0.00 H new ATOM 0 HG12 VAL A 24 14.670 0.734 -1.681 1.00 0.00 H new ATOM 0 HG13 VAL A 24 14.887 -0.998 -1.335 1.00 0.00 H new ATOM 0 HG21 VAL A 24 12.179 -1.903 -2.420 1.00 0.00 H new ATOM 0 HG22 VAL A 24 12.908 -2.445 -0.889 1.00 0.00 H new ATOM 0 HG23 VAL A 24 11.270 -1.747 -0.898 1.00 0.00 H new ATOM 438 N TRP A 25 12.584 2.181 1.468 1.00 0.00 N ATOM 439 CA TRP A 25 12.854 3.631 1.730 1.00 0.00 C ATOM 440 C TRP A 25 12.452 4.011 3.164 1.00 0.00 C ATOM 441 O TRP A 25 11.282 4.173 3.467 1.00 0.00 O ATOM 442 CB TRP A 25 12.004 4.396 0.705 1.00 0.00 C ATOM 443 CG TRP A 25 12.868 4.827 -0.438 1.00 0.00 C ATOM 444 CD1 TRP A 25 12.656 4.512 -1.736 1.00 0.00 C ATOM 445 CD2 TRP A 25 14.075 5.644 -0.407 1.00 0.00 C ATOM 446 NE1 TRP A 25 13.655 5.082 -2.503 1.00 0.00 N ATOM 447 CE2 TRP A 25 14.553 5.790 -1.730 1.00 0.00 C ATOM 448 CE3 TRP A 25 14.792 6.265 0.630 1.00 0.00 C ATOM 449 CZ2 TRP A 25 15.705 6.528 -2.013 1.00 0.00 C ATOM 450 CZ3 TRP A 25 15.949 7.007 0.350 1.00 0.00 C ATOM 451 CH2 TRP A 25 16.405 7.139 -0.967 1.00 0.00 C ATOM 0 H TRP A 25 11.820 1.782 2.013 1.00 0.00 H new ATOM 0 HA TRP A 25 13.914 3.868 1.634 1.00 0.00 H new ATOM 0 HB2 TRP A 25 11.194 3.763 0.344 1.00 0.00 H new ATOM 0 HB3 TRP A 25 11.544 5.265 1.175 1.00 0.00 H new ATOM 0 HD1 TRP A 25 11.840 3.913 -2.112 1.00 0.00 H new ATOM 0 HE1 TRP A 25 13.721 4.990 -3.517 1.00 0.00 H new ATOM 0 HE3 TRP A 25 14.450 6.170 1.650 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 16.052 6.626 -3.031 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 16.491 7.479 1.156 1.00 0.00 H new ATOM 0 HH2 TRP A 25 17.296 7.712 -1.175 1.00 0.00 H new ATOM 462 N ILE A 26 13.418 4.158 4.043 1.00 0.00 N ATOM 463 CA ILE A 26 13.116 4.534 5.465 1.00 0.00 C ATOM 464 C ILE A 26 14.358 5.179 6.126 1.00 0.00 C ATOM 465 O ILE A 26 14.902 4.672 7.091 1.00 0.00 O ATOM 466 CB ILE A 26 12.672 3.221 6.133 1.00 0.00 C ATOM 467 CG1 ILE A 26 12.149 3.505 7.546 1.00 0.00 C ATOM 468 CG2 ILE A 26 13.826 2.212 6.199 1.00 0.00 C ATOM 469 CD1 ILE A 26 11.134 2.432 7.946 1.00 0.00 C ATOM 0 H ILE A 26 14.409 4.033 3.835 1.00 0.00 H new ATOM 0 HA ILE A 26 12.333 5.286 5.559 1.00 0.00 H new ATOM 0 HB ILE A 26 11.875 2.787 5.529 1.00 0.00 H new ATOM 0 HG12 ILE A 26 12.977 3.518 8.255 1.00 0.00 H new ATOM 0 HG13 ILE A 26 11.684 4.490 7.581 1.00 0.00 H new ATOM 0 HG21 ILE A 26 13.481 1.295 6.676 1.00 0.00 H new ATOM 0 HG22 ILE A 26 14.172 1.988 5.190 1.00 0.00 H new ATOM 0 HG23 ILE A 26 14.647 2.635 6.778 1.00 0.00 H new ATOM 0 HD11 ILE A 26 10.765 2.637 8.951 1.00 0.00 H new ATOM 0 HD12 ILE A 26 10.300 2.440 7.244 1.00 0.00 H new ATOM 0 HD13 ILE A 26 11.613 1.453 7.929 1.00 0.00 H new