USER MOD reduce.3.24.130724 H: found=0, std=0, add=212, rem=0, adj=8 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 Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 21 MET CE :methyl 170:sc= 0 (180deg=-0.0952) USER MOD Single : A 22 HIS : no HD1:sc= -0.761 X(o=-0.76,f=-0.81) USER MOD Single : A 43 THR OG1 : rot 180:sc= 0 USER MOD Single : A 46 CYS SG : rot 180:sc= 0 USER MOD Single : A 49 TYR OH : rot 180:sc= 0 USER MOD Single : A 52 TYR OH : rot 180:sc= 0 USER MOD Single : A 53 CYS SG : rot 180:sc= 0 USER MOD Single : A 54 GLN :FLIP amide:sc= -0.0705 F(o=-1.2,f=-0.071) USER MOD Single : A 55 GLN : amide:sc= -2.89 K(o=-2.9,f=-5.9!) USER MOD ----------------------------------------------------------------- ATOM 148 N PHE A 11 -4.428 1.798 -1.708 1.00 0.37 N ATOM 149 CA PHE A 11 -3.963 2.791 -2.730 1.00 0.36 C ATOM 150 C PHE A 11 -4.583 4.173 -2.484 1.00 0.34 C ATOM 151 O PHE A 11 -3.947 5.182 -2.701 1.00 0.38 O ATOM 152 CB PHE A 11 -4.434 2.230 -4.077 1.00 0.40 C ATOM 153 CG PHE A 11 -3.542 2.737 -5.189 1.00 0.38 C ATOM 154 CD1 PHE A 11 -3.516 4.101 -5.505 1.00 0.45 C ATOM 155 CD2 PHE A 11 -2.745 1.839 -5.907 1.00 0.49 C ATOM 156 CE1 PHE A 11 -2.691 4.566 -6.535 1.00 0.50 C ATOM 157 CE2 PHE A 11 -1.921 2.304 -6.937 1.00 0.53 C ATOM 158 CZ PHE A 11 -1.894 3.668 -7.251 1.00 0.49 C ATOM 0 HA PHE A 11 -2.882 2.926 -2.692 1.00 0.36 H new ATOM 0 HB2 PHE A 11 -4.416 1.140 -4.053 1.00 0.40 H new ATOM 0 HB3 PHE A 11 -5.466 2.527 -4.263 1.00 0.40 H new ATOM 0 HD1 PHE A 11 -4.133 4.795 -4.953 1.00 0.45 H new ATOM 0 HD2 PHE A 11 -2.766 0.786 -5.666 1.00 0.49 H new ATOM 0 HE1 PHE A 11 -2.670 5.618 -6.777 1.00 0.50 H new ATOM 0 HE2 PHE A 11 -1.305 1.610 -7.490 1.00 0.53 H new ATOM 0 HZ PHE A 11 -1.257 4.027 -8.046 1.00 0.49 H new ATOM 168 N ASP A 12 -5.816 4.230 -2.044 1.00 0.36 N ATOM 169 CA ASP A 12 -6.468 5.557 -1.800 1.00 0.40 C ATOM 170 C ASP A 12 -5.790 6.298 -0.637 1.00 0.36 C ATOM 171 O ASP A 12 -5.273 7.391 -0.804 1.00 0.37 O ATOM 172 CB ASP A 12 -7.927 5.230 -1.457 1.00 0.47 C ATOM 173 CG ASP A 12 -8.748 6.521 -1.414 1.00 0.67 C ATOM 174 OD1 ASP A 12 -9.208 6.944 -2.462 1.00 0.98 O ATOM 175 OD2 ASP A 12 -8.903 7.065 -0.332 1.00 0.86 O ATOM 0 H ASP A 12 -6.399 3.418 -1.843 1.00 0.36 H new ATOM 0 HA ASP A 12 -6.389 6.211 -2.668 1.00 0.40 H new ATOM 0 HB2 ASP A 12 -8.341 4.549 -2.200 1.00 0.47 H new ATOM 0 HB3 ASP A 12 -7.979 4.722 -0.494 1.00 0.47 H new ATOM 180 N PHE A 13 -5.796 5.719 0.541 1.00 0.37 N ATOM 181 CA PHE A 13 -5.163 6.395 1.718 1.00 0.38 C ATOM 182 C PHE A 13 -3.646 6.540 1.513 1.00 0.35 C ATOM 183 O PHE A 13 -3.052 7.523 1.923 1.00 0.38 O ATOM 184 CB PHE A 13 -5.526 5.510 2.932 1.00 0.43 C ATOM 185 CG PHE A 13 -4.318 4.782 3.495 1.00 0.41 C ATOM 186 CD1 PHE A 13 -3.423 5.452 4.341 1.00 0.47 C ATOM 187 CD2 PHE A 13 -4.113 3.429 3.196 1.00 0.44 C ATOM 188 CE1 PHE A 13 -2.329 4.771 4.884 1.00 0.50 C ATOM 189 CE2 PHE A 13 -3.016 2.750 3.736 1.00 0.48 C ATOM 190 CZ PHE A 13 -2.125 3.421 4.581 1.00 0.48 C ATOM 0 H PHE A 13 -6.212 4.808 0.738 1.00 0.37 H new ATOM 0 HA PHE A 13 -5.523 7.413 1.864 1.00 0.38 H new ATOM 0 HB2 PHE A 13 -5.970 6.130 3.711 1.00 0.43 H new ATOM 0 HB3 PHE A 13 -6.281 4.782 2.635 1.00 0.43 H new ATOM 0 HD1 PHE A 13 -3.579 6.495 4.574 1.00 0.47 H new ATOM 0 HD2 PHE A 13 -4.803 2.909 2.548 1.00 0.44 H new ATOM 0 HE1 PHE A 13 -1.642 5.288 5.537 1.00 0.50 H new ATOM 0 HE2 PHE A 13 -2.857 1.708 3.501 1.00 0.48 H new ATOM 0 HZ PHE A 13 -1.279 2.896 5.000 1.00 0.48 H new ATOM 200 N LEU A 14 -3.013 5.589 0.871 1.00 0.31 N ATOM 201 CA LEU A 14 -1.543 5.713 0.647 1.00 0.29 C ATOM 202 C LEU A 14 -1.254 6.641 -0.534 1.00 0.28 C ATOM 203 O LEU A 14 -0.230 7.272 -0.570 1.00 0.30 O ATOM 204 CB LEU A 14 -1.025 4.302 0.351 1.00 0.30 C ATOM 205 CG LEU A 14 0.280 4.030 1.129 1.00 0.31 C ATOM 206 CD1 LEU A 14 1.037 5.332 1.418 1.00 0.36 C ATOM 207 CD2 LEU A 14 -0.070 3.342 2.448 1.00 0.41 C ATOM 0 H LEU A 14 -3.445 4.744 0.498 1.00 0.31 H new ATOM 0 HA LEU A 14 -1.052 6.139 1.522 1.00 0.29 H new ATOM 0 HB2 LEU A 14 -1.780 3.566 0.627 1.00 0.30 H new ATOM 0 HB3 LEU A 14 -0.847 4.191 -0.719 1.00 0.30 H new ATOM 0 HG LEU A 14 0.924 3.393 0.522 1.00 0.31 H new ATOM 0 HD11 LEU A 14 1.951 5.107 1.967 1.00 0.36 H new ATOM 0 HD12 LEU A 14 1.290 5.822 0.478 1.00 0.36 H new ATOM 0 HD13 LEU A 14 0.409 5.993 2.015 1.00 0.36 H new ATOM 0 HD21 LEU A 14 0.844 3.144 3.009 1.00 0.41 H new ATOM 0 HD22 LEU A 14 -0.722 3.989 3.034 1.00 0.41 H new ATOM 0 HD23 LEU A 14 -0.581 2.401 2.243 1.00 0.41 H new ATOM 219 N ALA A 15 -2.138 6.734 -1.501 1.00 0.29 N ATOM 220 CA ALA A 15 -1.876 7.641 -2.667 1.00 0.31 C ATOM 221 C ALA A 15 -1.419 9.016 -2.163 1.00 0.32 C ATOM 222 O ALA A 15 -0.392 9.531 -2.577 1.00 0.33 O ATOM 223 CB ALA A 15 -3.209 7.759 -3.412 1.00 0.36 C ATOM 0 H ALA A 15 -3.022 6.226 -1.534 1.00 0.29 H new ATOM 0 HA ALA A 15 -1.092 7.254 -3.317 1.00 0.31 H new ATOM 0 HB1 ALA A 15 -3.086 8.410 -4.277 1.00 0.36 H new ATOM 0 HB2 ALA A 15 -3.529 6.771 -3.744 1.00 0.36 H new ATOM 0 HB3 ALA A 15 -3.962 8.180 -2.746 1.00 0.36 H new ATOM 229 N ARG A 16 -2.164 9.604 -1.254 1.00 0.35 N ATOM 230 CA ARG A 16 -1.764 10.938 -0.704 1.00 0.38 C ATOM 231 C ARG A 16 -0.544 10.796 0.224 1.00 0.37 C ATOM 232 O ARG A 16 0.267 11.698 0.326 1.00 0.41 O ATOM 233 CB ARG A 16 -2.990 11.463 0.062 1.00 0.43 C ATOM 234 CG ARG A 16 -3.261 10.603 1.307 1.00 0.45 C ATOM 235 CD ARG A 16 -4.723 10.139 1.312 1.00 0.50 C ATOM 236 NE ARG A 16 -5.533 11.355 1.621 1.00 0.72 N ATOM 237 CZ ARG A 16 -6.767 11.229 2.044 1.00 1.44 C ATOM 238 NH1 ARG A 16 -7.754 11.193 1.183 1.00 2.20 N ATOM 239 NH2 ARG A 16 -7.013 11.147 3.327 1.00 2.22 N ATOM 0 H ARG A 16 -3.028 9.219 -0.872 1.00 0.35 H new ATOM 0 HA ARG A 16 -1.471 11.629 -1.494 1.00 0.38 H new ATOM 0 HB2 ARG A 16 -2.824 12.499 0.358 1.00 0.43 H new ATOM 0 HB3 ARG A 16 -3.864 11.454 -0.590 1.00 0.43 H new ATOM 0 HG2 ARG A 16 -2.596 9.739 1.315 1.00 0.45 H new ATOM 0 HG3 ARG A 16 -3.049 11.177 2.209 1.00 0.45 H new ATOM 0 HD2 ARG A 16 -5.003 9.717 0.347 1.00 0.50 H new ATOM 0 HD3 ARG A 16 -4.884 9.361 2.059 1.00 0.50 H new ATOM 0 HE ARG A 16 -5.126 12.283 1.503 1.00 0.72 H new ATOM 0 HH11 ARG A 16 -7.562 11.263 0.184 1.00 2.20 H new ATOM 0 HH12 ARG A 16 -8.714 11.095 1.512 1.00 2.20 H new ATOM 0 HH21 ARG A 16 -6.245 11.181 3.997 1.00 2.22 H new ATOM 0 HH22 ARG A 16 -7.973 11.049 3.657 1.00 2.22 H new ATOM 253 N SER A 17 -0.402 9.673 0.894 1.00 0.33 N ATOM 254 CA SER A 17 0.773 9.483 1.802 1.00 0.34 C ATOM 255 C SER A 17 2.026 9.126 0.985 1.00 0.31 C ATOM 256 O SER A 17 3.128 9.454 1.369 1.00 0.40 O ATOM 257 CB SER A 17 0.384 8.333 2.736 1.00 0.36 C ATOM 258 OG SER A 17 0.269 8.829 4.064 1.00 0.88 O ATOM 0 H SER A 17 -1.047 8.884 0.850 1.00 0.33 H new ATOM 0 HA SER A 17 1.010 10.389 2.361 1.00 0.34 H new ATOM 0 HB2 SER A 17 -0.560 7.892 2.416 1.00 0.36 H new ATOM 0 HB3 SER A 17 1.135 7.544 2.693 1.00 0.36 H new ATOM 0 HG SER A 17 0.018 8.097 4.666 1.00 0.88 H new ATOM 264 N PHE A 18 1.861 8.467 -0.140 1.00 0.26 N ATOM 265 CA PHE A 18 3.034 8.095 -0.993 1.00 0.24 C ATOM 266 C PHE A 18 3.801 9.363 -1.380 1.00 0.26 C ATOM 267 O PHE A 18 5.004 9.450 -1.209 1.00 0.31 O ATOM 268 CB PHE A 18 2.439 7.439 -2.246 1.00 0.23 C ATOM 269 CG PHE A 18 2.461 5.935 -2.103 1.00 0.22 C ATOM 270 CD1 PHE A 18 3.680 5.251 -2.021 1.00 0.25 C ATOM 271 CD2 PHE A 18 1.260 5.225 -2.051 1.00 0.25 C ATOM 272 CE1 PHE A 18 3.694 3.857 -1.889 1.00 0.28 C ATOM 273 CE2 PHE A 18 1.274 3.834 -1.920 1.00 0.28 C ATOM 274 CZ PHE A 18 2.486 3.149 -1.838 1.00 0.28 C ATOM 0 H PHE A 18 0.956 8.170 -0.505 1.00 0.26 H new ATOM 0 HA PHE A 18 3.724 7.427 -0.478 1.00 0.24 H new ATOM 0 HB2 PHE A 18 1.416 7.783 -2.395 1.00 0.23 H new ATOM 0 HB3 PHE A 18 3.007 7.737 -3.127 1.00 0.23 H new ATOM 0 HD1 PHE A 18 4.610 5.799 -2.060 1.00 0.25 H new ATOM 0 HD2 PHE A 18 0.319 5.752 -2.112 1.00 0.25 H new ATOM 0 HE1 PHE A 18 4.634 3.329 -1.827 1.00 0.28 H new ATOM 0 HE2 PHE A 18 0.343 3.288 -1.882 1.00 0.28 H new ATOM 0 HZ PHE A 18 2.493 2.074 -1.735 1.00 0.28 H new ATOM 284 N ALA A 19 3.102 10.353 -1.893 1.00 0.28 N ATOM 285 CA ALA A 19 3.771 11.634 -2.285 1.00 0.33 C ATOM 286 C ALA A 19 4.303 12.353 -1.035 1.00 0.35 C ATOM 287 O ALA A 19 5.371 12.934 -1.054 1.00 0.41 O ATOM 288 CB ALA A 19 2.683 12.469 -2.964 1.00 0.37 C ATOM 0 H ALA A 19 2.095 10.326 -2.056 1.00 0.28 H new ATOM 0 HA ALA A 19 4.621 11.469 -2.947 1.00 0.33 H new ATOM 0 HB1 ALA A 19 3.101 13.425 -3.279 1.00 0.37 H new ATOM 0 HB2 ALA A 19 2.304 11.934 -3.835 1.00 0.37 H new ATOM 0 HB3 ALA A 19 1.867 12.644 -2.262 1.00 0.37 H new ATOM 294 N ARG A 20 3.566 12.305 0.054 1.00 0.35 N ATOM 295 CA ARG A 20 4.027 12.971 1.315 1.00 0.40 C ATOM 296 C ARG A 20 5.264 12.248 1.871 1.00 0.38 C ATOM 297 O ARG A 20 6.195 12.873 2.345 1.00 0.44 O ATOM 298 CB ARG A 20 2.849 12.849 2.286 1.00 0.45 C ATOM 299 CG ARG A 20 2.976 13.908 3.386 1.00 0.58 C ATOM 300 CD ARG A 20 1.895 13.675 4.449 1.00 0.77 C ATOM 301 NE ARG A 20 2.558 12.863 5.508 1.00 0.79 N ATOM 302 CZ ARG A 20 2.188 11.626 5.714 1.00 0.97 C ATOM 303 NH1 ARG A 20 1.087 11.375 6.373 1.00 1.38 N ATOM 304 NH2 ARG A 20 2.922 10.642 5.264 1.00 1.02 N ATOM 0 H ARG A 20 2.665 11.832 0.122 1.00 0.35 H new ATOM 0 HA ARG A 20 4.311 14.011 1.154 1.00 0.40 H new ATOM 0 HB2 ARG A 20 1.909 12.978 1.750 1.00 0.45 H new ATOM 0 HB3 ARG A 20 2.830 11.852 2.727 1.00 0.45 H new ATOM 0 HG2 ARG A 20 3.965 13.858 3.841 1.00 0.58 H new ATOM 0 HG3 ARG A 20 2.872 14.905 2.959 1.00 0.58 H new ATOM 0 HD2 ARG A 20 1.526 14.619 4.850 1.00 0.77 H new ATOM 0 HD3 ARG A 20 1.037 13.150 4.030 1.00 0.77 H new ATOM 0 HE ARG A 20 3.302 13.273 6.073 1.00 0.79 H new ATOM 0 HH11 ARG A 20 0.517 12.144 6.726 1.00 1.38 H new ATOM 0 HH12 ARG A 20 0.798 10.410 6.534 1.00 1.38 H new ATOM 0 HH21 ARG A 20 3.782 10.840 4.753 1.00 1.02 H new ATOM 0 HH22 ARG A 20 2.634 9.677 5.424 1.00 1.02 H new ATOM 318 N MET A 21 5.276 10.936 1.804 1.00 0.36 N ATOM 319 CA MET A 21 6.448 10.151 2.310 1.00 0.37 C ATOM 320 C MET A 21 7.711 10.498 1.507 1.00 0.37 C ATOM 321 O MET A 21 8.817 10.350 1.989 1.00 0.43 O ATOM 322 CB MET A 21 6.070 8.683 2.100 1.00 0.37 C ATOM 323 CG MET A 21 5.011 8.266 3.125 1.00 0.47 C ATOM 324 SD MET A 21 5.794 7.338 4.465 1.00 0.76 S ATOM 325 CE MET A 21 4.323 7.140 5.503 1.00 1.28 C ATOM 0 H MET A 21 4.519 10.372 1.418 1.00 0.36 H new ATOM 0 HA MET A 21 6.665 10.371 3.355 1.00 0.37 H new ATOM 0 HB2 MET A 21 5.688 8.538 1.090 1.00 0.37 H new ATOM 0 HB3 MET A 21 6.954 8.053 2.200 1.00 0.37 H new ATOM 0 HG2 MET A 21 4.510 9.148 3.524 1.00 0.47 H new ATOM 0 HG3 MET A 21 4.246 7.655 2.645 1.00 0.47 H new ATOM 0 HE1 MET A 21 4.538 6.438 6.309 1.00 1.28 H new ATOM 0 HE2 MET A 21 4.044 8.105 5.927 1.00 1.28 H new ATOM 0 HE3 MET A 21 3.500 6.758 4.899 1.00 1.28 H new ATOM 335 N HIS A 22 7.550 10.960 0.287 1.00 0.36 N ATOM 336 CA HIS A 22 8.734 11.325 -0.554 1.00 0.41 C ATOM 337 C HIS A 22 9.552 12.437 0.118 1.00 0.47 C ATOM 338 O HIS A 22 10.769 12.425 0.086 1.00 0.59 O ATOM 339 CB HIS A 22 8.141 11.818 -1.877 1.00 0.42 C ATOM 340 CG HIS A 22 9.226 11.917 -2.913 1.00 0.47 C ATOM 341 ND1 HIS A 22 9.553 10.857 -3.743 1.00 0.49 N ATOM 342 CD2 HIS A 22 10.067 12.942 -3.264 1.00 0.82 C ATOM 343 CE1 HIS A 22 10.551 11.265 -4.546 1.00 0.63 C ATOM 344 NE2 HIS A 22 10.903 12.529 -4.297 1.00 0.82 N ATOM 0 H HIS A 22 6.645 11.100 -0.162 1.00 0.36 H new ATOM 0 HA HIS A 22 9.411 10.483 -0.696 1.00 0.41 H new ATOM 0 HB2 HIS A 22 7.363 11.134 -2.215 1.00 0.42 H new ATOM 0 HB3 HIS A 22 7.670 12.791 -1.735 1.00 0.42 H new ATOM 0 HD2 HIS A 22 10.079 13.921 -2.808 1.00 0.82 H new ATOM 0 HE1 HIS A 22 11.012 10.646 -5.301 1.00 0.63 H new ATOM 0 HE2 HIS A 22 11.628 13.074 -4.763 1.00 0.82 H new ATOM 352 N ALA A 23 8.894 13.397 0.723 1.00 0.49 N ATOM 353 CA ALA A 23 9.631 14.512 1.396 1.00 0.59 C ATOM 354 C ALA A 23 10.139 14.078 2.780 1.00 0.52 C ATOM 355 O ALA A 23 11.188 14.510 3.221 1.00 0.64 O ATOM 356 CB ALA A 23 8.606 15.640 1.533 1.00 0.78 C ATOM 0 H ALA A 23 7.877 13.456 0.780 1.00 0.49 H new ATOM 0 HA ALA A 23 10.508 14.818 0.826 1.00 0.59 H new ATOM 0 HB1 ALA A 23 9.071 16.497 2.019 1.00 0.78 H new ATOM 0 HB2 ALA A 23 8.252 15.932 0.544 1.00 0.78 H new ATOM 0 HB3 ALA A 23 7.764 15.295 2.133 1.00 0.78 H new ATOM 362 N GLU A 24 9.406 13.235 3.469 1.00 0.50 N ATOM 363 CA GLU A 24 9.850 12.782 4.828 1.00 0.55 C ATOM 364 C GLU A 24 10.918 11.682 4.724 1.00 0.49 C ATOM 365 O GLU A 24 11.737 11.525 5.610 1.00 0.61 O ATOM 366 CB GLU A 24 8.590 12.230 5.503 1.00 0.69 C ATOM 367 CG GLU A 24 7.621 13.373 5.817 1.00 0.77 C ATOM 368 CD GLU A 24 6.233 12.797 6.111 1.00 0.74 C ATOM 369 OE1 GLU A 24 5.555 12.424 5.167 1.00 1.22 O ATOM 370 OE2 GLU A 24 5.873 12.734 7.275 1.00 0.99 O ATOM 0 H GLU A 24 8.521 12.841 3.150 1.00 0.50 H new ATOM 0 HA GLU A 24 10.298 13.600 5.392 1.00 0.55 H new ATOM 0 HB2 GLU A 24 8.107 11.502 4.851 1.00 0.69 H new ATOM 0 HB3 GLU A 24 8.859 11.707 6.421 1.00 0.69 H new ATOM 0 HG2 GLU A 24 7.979 13.943 6.674 1.00 0.77 H new ATOM 0 HG3 GLU A 24 7.570 14.063 4.975 1.00 0.77 H new ATOM 649 N THR A 43 5.910 5.387 -14.953 1.00 0.34 N ATOM 650 CA THR A 43 6.523 6.737 -14.766 1.00 0.34 C ATOM 651 C THR A 43 6.525 7.091 -13.271 1.00 0.28 C ATOM 652 O THR A 43 7.506 7.587 -12.739 1.00 0.29 O ATOM 653 CB THR A 43 5.623 7.690 -15.573 1.00 0.43 C ATOM 654 OG1 THR A 43 6.111 7.775 -16.905 1.00 0.99 O ATOM 655 CG2 THR A 43 5.622 9.087 -14.946 1.00 0.78 C ATOM 0 HA THR A 43 7.558 6.793 -15.103 1.00 0.34 H new ATOM 0 HB THR A 43 4.604 7.302 -15.569 1.00 0.43 H new ATOM 0 HG1 THR A 43 5.541 8.379 -17.424 1.00 0.99 H new ATOM 0 HG21 THR A 43 4.981 9.747 -15.530 1.00 0.78 H new ATOM 0 HG22 THR A 43 5.247 9.027 -13.924 1.00 0.78 H new ATOM 0 HG23 THR A 43 6.638 9.483 -14.937 1.00 0.78 H new ATOM 663 N TRP A 44 5.432 6.825 -12.590 1.00 0.27 N ATOM 664 CA TRP A 44 5.357 7.127 -11.130 1.00 0.25 C ATOM 665 C TRP A 44 6.442 6.350 -10.372 1.00 0.22 C ATOM 666 O TRP A 44 7.175 6.921 -9.589 1.00 0.27 O ATOM 667 CB TRP A 44 3.947 6.689 -10.700 1.00 0.29 C ATOM 668 CG TRP A 44 3.916 6.421 -9.225 1.00 0.29 C ATOM 669 CD1 TRP A 44 4.148 5.217 -8.662 1.00 0.34 C ATOM 670 CD2 TRP A 44 3.652 7.344 -8.128 1.00 0.28 C ATOM 671 NE1 TRP A 44 4.040 5.335 -7.289 1.00 0.36 N ATOM 672 CE2 TRP A 44 3.735 6.627 -6.910 1.00 0.32 C ATOM 673 CE3 TRP A 44 3.350 8.717 -8.068 1.00 0.30 C ATOM 674 CZ2 TRP A 44 3.526 7.249 -5.678 1.00 0.35 C ATOM 675 CZ3 TRP A 44 3.140 9.345 -6.829 1.00 0.35 C ATOM 676 CH2 TRP A 44 3.227 8.612 -5.638 1.00 0.36 C ATOM 0 H TRP A 44 4.589 6.411 -12.988 1.00 0.27 H new ATOM 0 HA TRP A 44 5.527 8.182 -10.913 1.00 0.25 H new ATOM 0 HB2 TRP A 44 3.224 7.465 -10.951 1.00 0.29 H new ATOM 0 HB3 TRP A 44 3.654 5.792 -11.246 1.00 0.29 H new ATOM 0 HD1 TRP A 44 4.380 4.308 -9.197 1.00 0.34 H new ATOM 0 HE1 TRP A 44 4.170 4.562 -6.636 1.00 0.36 H new ATOM 0 HE3 TRP A 44 3.279 9.291 -8.980 1.00 0.30 H new ATOM 0 HZ2 TRP A 44 3.595 6.680 -4.763 1.00 0.35 H new ATOM 0 HZ3 TRP A 44 2.910 10.400 -6.794 1.00 0.35 H new ATOM 0 HH2 TRP A 44 3.063 9.101 -4.689 1.00 0.36 H new ATOM 687 N PHE A 45 6.554 5.060 -10.593 1.00 0.23 N ATOM 688 CA PHE A 45 7.598 4.277 -9.866 1.00 0.23 C ATOM 689 C PHE A 45 9.002 4.671 -10.323 1.00 0.25 C ATOM 690 O PHE A 45 9.943 4.480 -9.602 1.00 0.30 O ATOM 691 CB PHE A 45 7.341 2.794 -10.156 1.00 0.26 C ATOM 692 CG PHE A 45 7.852 1.944 -8.996 1.00 0.25 C ATOM 693 CD1 PHE A 45 8.558 2.533 -7.928 1.00 0.26 C ATOM 694 CD2 PHE A 45 7.606 0.566 -8.982 1.00 0.29 C ATOM 695 CE1 PHE A 45 9.007 1.745 -6.863 1.00 0.28 C ATOM 696 CE2 PHE A 45 8.060 -0.220 -7.915 1.00 0.31 C ATOM 697 CZ PHE A 45 8.758 0.370 -6.855 1.00 0.30 C ATOM 0 H PHE A 45 5.974 4.523 -11.238 1.00 0.23 H new ATOM 0 HA PHE A 45 7.541 4.481 -8.797 1.00 0.23 H new ATOM 0 HB2 PHE A 45 6.275 2.622 -10.303 1.00 0.26 H new ATOM 0 HB3 PHE A 45 7.841 2.503 -11.080 1.00 0.26 H new ATOM 0 HD1 PHE A 45 8.753 3.595 -7.932 1.00 0.26 H new ATOM 0 HD2 PHE A 45 7.065 0.107 -9.796 1.00 0.29 H new ATOM 0 HE1 PHE A 45 9.547 2.200 -6.046 1.00 0.28 H new ATOM 0 HE2 PHE A 45 7.871 -1.283 -7.910 1.00 0.31 H new ATOM 0 HZ PHE A 45 9.104 -0.237 -6.031 1.00 0.30 H new ATOM 707 N CYS A 46 9.169 5.228 -11.497 1.00 0.27 N ATOM 708 CA CYS A 46 10.549 5.628 -11.920 1.00 0.32 C ATOM 709 C CYS A 46 11.131 6.576 -10.859 1.00 0.31 C ATOM 710 O CYS A 46 12.179 6.321 -10.278 1.00 0.35 O ATOM 711 CB CYS A 46 10.381 6.344 -13.266 1.00 0.36 C ATOM 712 SG CYS A 46 11.638 5.752 -14.425 1.00 0.89 S ATOM 0 H CYS A 46 8.427 5.421 -12.170 1.00 0.27 H new ATOM 0 HA CYS A 46 11.227 4.780 -12.019 1.00 0.32 H new ATOM 0 HB2 CYS A 46 9.385 6.158 -13.667 1.00 0.36 H new ATOM 0 HB3 CYS A 46 10.474 7.422 -13.131 1.00 0.36 H new ATOM 0 HG CYS A 46 11.495 6.357 -15.567 1.00 0.89 H new ATOM 718 N ALA A 47 10.430 7.651 -10.578 1.00 0.31 N ATOM 719 CA ALA A 47 10.902 8.615 -9.534 1.00 0.35 C ATOM 720 C ALA A 47 10.689 8.033 -8.125 1.00 0.31 C ATOM 721 O ALA A 47 11.373 8.402 -7.189 1.00 0.35 O ATOM 722 CB ALA A 47 10.045 9.867 -9.730 1.00 0.40 C ATOM 0 H ALA A 47 9.550 7.901 -11.028 1.00 0.31 H new ATOM 0 HA ALA A 47 11.967 8.829 -9.629 1.00 0.35 H new ATOM 0 HB1 ALA A 47 10.332 10.623 -8.999 1.00 0.40 H new ATOM 0 HB2 ALA A 47 10.198 10.259 -10.736 1.00 0.40 H new ATOM 0 HB3 ALA A 47 8.994 9.613 -9.595 1.00 0.40 H new ATOM 728 N ARG A 48 9.754 7.120 -7.969 1.00 0.27 N ATOM 729 CA ARG A 48 9.508 6.510 -6.620 1.00 0.26 C ATOM 730 C ARG A 48 10.401 5.273 -6.417 1.00 0.26 C ATOM 731 O ARG A 48 10.524 4.761 -5.322 1.00 0.30 O ATOM 732 CB ARG A 48 8.028 6.107 -6.615 1.00 0.28 C ATOM 733 CG ARG A 48 7.145 7.344 -6.819 1.00 0.32 C ATOM 734 CD ARG A 48 7.026 8.126 -5.506 1.00 0.52 C ATOM 735 NE ARG A 48 7.610 9.463 -5.803 1.00 0.70 N ATOM 736 CZ ARG A 48 6.827 10.475 -6.067 1.00 0.76 C ATOM 737 NH1 ARG A 48 6.174 11.065 -5.100 1.00 0.79 N ATOM 738 NH2 ARG A 48 6.701 10.897 -7.297 1.00 1.14 N ATOM 0 H ARG A 48 9.153 6.772 -8.716 1.00 0.27 H new ATOM 0 HA ARG A 48 9.741 7.206 -5.814 1.00 0.26 H new ATOM 0 HB2 ARG A 48 7.838 5.381 -7.405 1.00 0.28 H new ATOM 0 HB3 ARG A 48 7.778 5.624 -5.671 1.00 0.28 H new ATOM 0 HG2 ARG A 48 7.571 7.981 -7.594 1.00 0.32 H new ATOM 0 HG3 ARG A 48 6.156 7.042 -7.163 1.00 0.32 H new ATOM 0 HD2 ARG A 48 5.987 8.210 -5.189 1.00 0.52 H new ATOM 0 HD3 ARG A 48 7.566 7.629 -4.700 1.00 0.52 H new ATOM 0 HE ARG A 48 8.622 9.589 -5.800 1.00 0.70 H new ATOM 0 HH11 ARG A 48 6.276 10.735 -4.140 1.00 0.79 H new ATOM 0 HH12 ARG A 48 5.563 11.855 -5.305 1.00 0.79 H new ATOM 0 HH21 ARG A 48 7.213 10.437 -8.049 1.00 1.14 H new ATOM 0 HH22 ARG A 48 6.090 11.687 -7.505 1.00 1.14 H new ATOM 752 N TYR A 49 11.033 4.803 -7.465 1.00 0.26 N ATOM 753 CA TYR A 49 11.933 3.617 -7.352 1.00 0.30 C ATOM 754 C TYR A 49 13.178 4.046 -6.603 1.00 0.32 C ATOM 755 O TYR A 49 13.542 3.490 -5.584 1.00 0.35 O ATOM 756 CB TYR A 49 12.316 3.264 -8.792 1.00 0.32 C ATOM 757 CG TYR A 49 11.660 1.973 -9.228 1.00 0.34 C ATOM 758 CD1 TYR A 49 11.777 0.824 -8.437 1.00 0.36 C ATOM 759 CD2 TYR A 49 10.953 1.922 -10.436 1.00 0.37 C ATOM 760 CE1 TYR A 49 11.185 -0.375 -8.851 1.00 0.40 C ATOM 761 CE2 TYR A 49 10.358 0.724 -10.849 1.00 0.41 C ATOM 762 CZ TYR A 49 10.475 -0.425 -10.057 1.00 0.41 C ATOM 763 OH TYR A 49 9.891 -1.606 -10.467 1.00 0.48 O ATOM 0 H TYR A 49 10.961 5.196 -8.403 1.00 0.26 H new ATOM 0 HA TYR A 49 11.468 2.778 -6.835 1.00 0.30 H new ATOM 0 HB2 TYR A 49 12.016 4.072 -9.460 1.00 0.32 H new ATOM 0 HB3 TYR A 49 13.399 3.170 -8.871 1.00 0.32 H new ATOM 0 HD1 TYR A 49 12.324 0.863 -7.507 1.00 0.36 H new ATOM 0 HD2 TYR A 49 10.867 2.807 -11.049 1.00 0.37 H new ATOM 0 HE1 TYR A 49 11.276 -1.261 -8.240 1.00 0.40 H new ATOM 0 HE2 TYR A 49 9.809 0.686 -11.778 1.00 0.41 H new ATOM 0 HH TYR A 49 9.437 -1.466 -11.324 1.00 0.48 H new ATOM 773 N ALA A 50 13.820 5.056 -7.121 1.00 0.33 N ATOM 774 CA ALA A 50 15.048 5.593 -6.483 1.00 0.36 C ATOM 775 C ALA A 50 14.719 6.147 -5.099 1.00 0.34 C ATOM 776 O ALA A 50 15.420 5.895 -4.137 1.00 0.36 O ATOM 777 CB ALA A 50 15.466 6.715 -7.407 1.00 0.41 C ATOM 0 H ALA A 50 13.538 5.538 -7.974 1.00 0.33 H new ATOM 0 HA ALA A 50 15.824 4.840 -6.347 1.00 0.36 H new ATOM 0 HB1 ALA A 50 16.372 7.183 -7.024 1.00 0.41 H new ATOM 0 HB2 ALA A 50 15.658 6.314 -8.402 1.00 0.41 H new ATOM 0 HB3 ALA A 50 14.669 7.457 -7.462 1.00 0.41 H new ATOM 783 N TRP A 51 13.648 6.895 -4.999 1.00 0.32 N ATOM 784 CA TRP A 51 13.246 7.464 -3.683 1.00 0.32 C ATOM 785 C TRP A 51 13.085 6.328 -2.673 1.00 0.28 C ATOM 786 O TRP A 51 13.694 6.341 -1.626 1.00 0.35 O ATOM 787 CB TRP A 51 11.914 8.174 -3.952 1.00 0.34 C ATOM 788 CG TRP A 51 11.045 8.143 -2.725 1.00 0.32 C ATOM 789 CD1 TRP A 51 11.288 8.808 -1.570 1.00 0.36 C ATOM 790 CD2 TRP A 51 9.806 7.407 -2.518 1.00 0.29 C ATOM 791 NE1 TRP A 51 10.272 8.521 -0.670 1.00 0.35 N ATOM 792 CE2 TRP A 51 9.334 7.663 -1.210 1.00 0.29 C ATOM 793 CE3 TRP A 51 9.057 6.549 -3.334 1.00 0.33 C ATOM 794 CZ2 TRP A 51 8.150 7.085 -0.736 1.00 0.29 C ATOM 795 CZ3 TRP A 51 7.873 5.969 -2.863 1.00 0.36 C ATOM 796 CH2 TRP A 51 7.421 6.235 -1.568 1.00 0.32 C ATOM 0 H TRP A 51 13.035 7.135 -5.778 1.00 0.32 H new ATOM 0 HA TRP A 51 13.980 8.154 -3.268 1.00 0.32 H new ATOM 0 HB2 TRP A 51 12.099 9.207 -4.248 1.00 0.34 H new ATOM 0 HB3 TRP A 51 11.399 7.691 -4.782 1.00 0.34 H new ATOM 0 HD1 TRP A 51 12.132 9.454 -1.381 1.00 0.36 H new ATOM 0 HE1 TRP A 51 10.224 8.898 0.276 1.00 0.35 H new ATOM 0 HE3 TRP A 51 9.396 6.333 -4.336 1.00 0.33 H new ATOM 0 HZ2 TRP A 51 7.804 7.295 0.265 1.00 0.29 H new ATOM 0 HZ3 TRP A 51 7.305 5.312 -3.505 1.00 0.36 H new ATOM 0 HH2 TRP A 51 6.507 5.783 -1.211 1.00 0.32 H new ATOM 807 N TYR A 52 12.284 5.340 -2.992 1.00 0.25 N ATOM 808 CA TYR A 52 12.102 4.194 -2.053 1.00 0.24 C ATOM 809 C TYR A 52 13.442 3.488 -1.825 1.00 0.25 C ATOM 810 O TYR A 52 13.727 3.021 -0.743 1.00 0.28 O ATOM 811 CB TYR A 52 11.110 3.248 -2.739 1.00 0.27 C ATOM 812 CG TYR A 52 10.904 2.032 -1.865 1.00 0.27 C ATOM 813 CD1 TYR A 52 9.905 2.038 -0.887 1.00 0.32 C ATOM 814 CD2 TYR A 52 11.722 0.907 -2.024 1.00 0.40 C ATOM 815 CE1 TYR A 52 9.720 0.920 -0.066 1.00 0.36 C ATOM 816 CE2 TYR A 52 11.538 -0.213 -1.204 1.00 0.42 C ATOM 817 CZ TYR A 52 10.536 -0.207 -0.226 1.00 0.34 C ATOM 818 OH TYR A 52 10.353 -1.312 0.581 1.00 0.41 O ATOM 0 H TYR A 52 11.751 5.280 -3.860 1.00 0.25 H new ATOM 0 HA TYR A 52 11.735 4.520 -1.080 1.00 0.24 H new ATOM 0 HB2 TYR A 52 10.160 3.756 -2.907 1.00 0.27 H new ATOM 0 HB3 TYR A 52 11.489 2.949 -3.716 1.00 0.27 H new ATOM 0 HD1 TYR A 52 9.275 2.907 -0.765 1.00 0.32 H new ATOM 0 HD2 TYR A 52 12.495 0.903 -2.779 1.00 0.40 H new ATOM 0 HE1 TYR A 52 8.949 0.926 0.690 1.00 0.36 H new ATOM 0 HE2 TYR A 52 12.169 -1.081 -1.326 1.00 0.42 H new ATOM 0 HH TYR A 52 11.001 -2.006 0.338 1.00 0.41 H new ATOM 828 N CYS A 53 14.259 3.408 -2.842 1.00 0.27 N ATOM 829 CA CYS A 53 15.582 2.730 -2.705 1.00 0.31 C ATOM 830 C CYS A 53 16.466 3.440 -1.668 1.00 0.31 C ATOM 831 O CYS A 53 17.082 2.801 -0.835 1.00 0.34 O ATOM 832 CB CYS A 53 16.201 2.811 -4.104 1.00 0.37 C ATOM 833 SG CYS A 53 17.788 1.940 -4.119 1.00 0.50 S ATOM 0 H CYS A 53 14.065 3.786 -3.769 1.00 0.27 H new ATOM 0 HA CYS A 53 15.483 1.702 -2.355 1.00 0.31 H new ATOM 0 HB2 CYS A 53 15.526 2.370 -4.837 1.00 0.37 H new ATOM 0 HB3 CYS A 53 16.344 3.853 -4.389 1.00 0.37 H new ATOM 0 HG CYS A 53 18.310 2.009 -5.308 1.00 0.50 H new ATOM 839 N GLN A 54 16.543 4.751 -1.710 1.00 0.32 N ATOM 840 CA GLN A 54 17.407 5.479 -0.723 1.00 0.35 C ATOM 841 C GLN A 54 16.707 5.657 0.640 1.00 0.32 C ATOM 842 O GLN A 54 17.357 5.636 1.670 1.00 0.36 O ATOM 843 CB GLN A 54 17.729 6.836 -1.376 1.00 0.40 C ATOM 844 CG GLN A 54 16.457 7.677 -1.541 1.00 0.37 C ATOM 845 CD GLN A 54 16.548 8.937 -0.672 1.00 0.45 C ATOM 846 OE1 GLN A 54 17.019 8.851 0.546 1.00 0.62 O flip ATOM 847 NE2 GLN A 54 16.185 10.012 -1.105 1.00 0.47 N flip ATOM 0 H GLN A 54 16.050 5.344 -2.378 1.00 0.32 H new ATOM 0 HA GLN A 54 18.313 4.914 -0.504 1.00 0.35 H new ATOM 0 HB2 GLN A 54 18.451 7.377 -0.764 1.00 0.40 H new ATOM 0 HB3 GLN A 54 18.193 6.675 -2.349 1.00 0.40 H new ATOM 0 HG2 GLN A 54 16.327 7.955 -2.587 1.00 0.37 H new ATOM 0 HG3 GLN A 54 15.583 7.091 -1.256 1.00 0.37 H new ATOM 0 HE21 GLN A 54 15.818 10.082 -2.054 1.00 0.47 H new ATOM 0 HE22 GLN A 54 16.248 10.845 -0.520 1.00 0.47 H new ATOM 856 N GLN A 55 15.404 5.833 0.672 1.00 0.29 N ATOM 857 CA GLN A 55 14.713 6.011 1.996 1.00 0.28 C ATOM 858 C GLN A 55 14.627 4.678 2.753 1.00 0.26 C ATOM 859 O GLN A 55 14.791 4.643 3.957 1.00 0.30 O ATOM 860 CB GLN A 55 13.309 6.570 1.697 1.00 0.28 C ATOM 861 CG GLN A 55 12.563 5.671 0.710 1.00 0.29 C ATOM 862 CD GLN A 55 11.549 4.800 1.450 1.00 0.40 C ATOM 863 OE1 GLN A 55 11.775 4.395 2.574 1.00 0.50 O ATOM 864 NE2 GLN A 55 10.428 4.495 0.862 1.00 0.91 N ATOM 0 H GLN A 55 14.796 5.861 -0.147 1.00 0.29 H new ATOM 0 HA GLN A 55 15.271 6.696 2.634 1.00 0.28 H new ATOM 0 HB2 GLN A 55 12.740 6.650 2.623 1.00 0.28 H new ATOM 0 HB3 GLN A 55 13.394 7.576 1.286 1.00 0.28 H new ATOM 0 HG2 GLN A 55 12.053 6.282 -0.035 1.00 0.29 H new ATOM 0 HG3 GLN A 55 13.272 5.040 0.174 1.00 0.29 H new ATOM 0 HE21 GLN A 55 10.238 4.834 -0.081 1.00 0.91 H new ATOM 0 HE22 GLN A 55 9.740 3.917 1.344 1.00 0.91 H new