USER MOD reduce.3.24.130724 H: found=0, std=0, add=212, rem=0, adj=6 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 17 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 21 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 22 HIS : no HD1:sc=-0.00506 K(o=-0.0051,f=-0.78) 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 : amide:sc= -2.17 K(o=-2.2,f=-3.9!) USER MOD Single : A 55 GLN : amide:sc= -2.08 K(o=-2.1,f=-5.7!) USER MOD ----------------------------------------------------------------- ATOM 148 N PHE A 11 -4.293 1.674 -1.945 1.00 0.45 N ATOM 149 CA PHE A 11 -3.967 2.610 -3.070 1.00 0.45 C ATOM 150 C PHE A 11 -4.559 4.007 -2.819 1.00 0.45 C ATOM 151 O PHE A 11 -3.948 5.004 -3.139 1.00 0.53 O ATOM 152 CB PHE A 11 -4.604 1.982 -4.315 1.00 0.49 C ATOM 153 CG PHE A 11 -3.684 2.148 -5.505 1.00 0.46 C ATOM 154 CD1 PHE A 11 -3.262 3.427 -5.894 1.00 0.53 C ATOM 155 CD2 PHE A 11 -3.258 1.024 -6.221 1.00 0.51 C ATOM 156 CE1 PHE A 11 -2.413 3.578 -6.996 1.00 0.56 C ATOM 157 CE2 PHE A 11 -2.410 1.176 -7.325 1.00 0.55 C ATOM 158 CZ PHE A 11 -1.988 2.453 -7.712 1.00 0.55 C ATOM 0 HA PHE A 11 -2.890 2.743 -3.177 1.00 0.45 H new ATOM 0 HB2 PHE A 11 -4.799 0.924 -4.140 1.00 0.49 H new ATOM 0 HB3 PHE A 11 -5.565 2.453 -4.519 1.00 0.49 H new ATOM 0 HD1 PHE A 11 -3.592 4.295 -5.343 1.00 0.53 H new ATOM 0 HD2 PHE A 11 -3.583 0.039 -5.922 1.00 0.51 H new ATOM 0 HE1 PHE A 11 -2.086 4.563 -7.294 1.00 0.56 H new ATOM 0 HE2 PHE A 11 -2.082 0.308 -7.878 1.00 0.55 H new ATOM 0 HZ PHE A 11 -1.334 2.570 -8.564 1.00 0.55 H new ATOM 168 N ASP A 12 -5.744 4.083 -2.261 1.00 0.44 N ATOM 169 CA ASP A 12 -6.376 5.420 -2.007 1.00 0.47 C ATOM 170 C ASP A 12 -5.720 6.130 -0.812 1.00 0.43 C ATOM 171 O ASP A 12 -5.205 7.227 -0.944 1.00 0.44 O ATOM 172 CB ASP A 12 -7.847 5.116 -1.706 1.00 0.54 C ATOM 173 CG ASP A 12 -8.605 4.894 -3.018 1.00 0.59 C ATOM 174 OD1 ASP A 12 -9.047 5.872 -3.598 1.00 0.83 O ATOM 175 OD2 ASP A 12 -8.732 3.748 -3.419 1.00 0.69 O ATOM 0 H ASP A 12 -6.301 3.279 -1.970 1.00 0.44 H new ATOM 0 HA ASP A 12 -6.257 6.086 -2.861 1.00 0.47 H new ATOM 0 HB2 ASP A 12 -7.924 4.230 -1.076 1.00 0.54 H new ATOM 0 HB3 ASP A 12 -8.293 5.942 -1.152 1.00 0.54 H new ATOM 180 N PHE A 13 -5.745 5.524 0.351 1.00 0.43 N ATOM 181 CA PHE A 13 -5.135 6.174 1.556 1.00 0.42 C ATOM 182 C PHE A 13 -3.626 6.388 1.349 1.00 0.37 C ATOM 183 O PHE A 13 -3.080 7.413 1.724 1.00 0.39 O ATOM 184 CB PHE A 13 -5.447 5.217 2.729 1.00 0.46 C ATOM 185 CG PHE A 13 -4.183 4.673 3.374 1.00 0.41 C ATOM 186 CD1 PHE A 13 -3.396 5.497 4.192 1.00 0.44 C ATOM 187 CD2 PHE A 13 -3.814 3.337 3.169 1.00 0.43 C ATOM 188 CE1 PHE A 13 -2.244 4.986 4.797 1.00 0.46 C ATOM 189 CE2 PHE A 13 -2.664 2.827 3.779 1.00 0.45 C ATOM 190 CZ PHE A 13 -1.879 3.651 4.593 1.00 0.45 C ATOM 0 H PHE A 13 -6.161 4.608 0.519 1.00 0.43 H new ATOM 0 HA PHE A 13 -5.540 7.167 1.751 1.00 0.42 H new ATOM 0 HB2 PHE A 13 -6.038 5.743 3.478 1.00 0.46 H new ATOM 0 HB3 PHE A 13 -6.055 4.388 2.368 1.00 0.46 H new ATOM 0 HD1 PHE A 13 -3.680 6.526 4.354 1.00 0.44 H new ATOM 0 HD2 PHE A 13 -4.418 2.701 2.539 1.00 0.43 H new ATOM 0 HE1 PHE A 13 -1.635 5.622 5.422 1.00 0.46 H new ATOM 0 HE2 PHE A 13 -2.381 1.797 3.622 1.00 0.45 H new ATOM 0 HZ PHE A 13 -0.991 3.256 5.064 1.00 0.45 H new ATOM 200 N LEU A 14 -2.946 5.444 0.748 1.00 0.33 N ATOM 201 CA LEU A 14 -1.484 5.626 0.526 1.00 0.29 C ATOM 202 C LEU A 14 -1.229 6.576 -0.647 1.00 0.28 C ATOM 203 O LEU A 14 -0.203 7.204 -0.701 1.00 0.28 O ATOM 204 CB LEU A 14 -0.915 4.236 0.224 1.00 0.30 C ATOM 205 CG LEU A 14 0.412 4.019 0.976 1.00 0.30 C ATOM 206 CD1 LEU A 14 1.159 5.343 1.175 1.00 0.33 C ATOM 207 CD2 LEU A 14 0.110 3.401 2.340 1.00 0.44 C ATOM 0 H LEU A 14 -3.336 4.566 0.406 1.00 0.33 H new ATOM 0 HA LEU A 14 -1.007 6.066 1.402 1.00 0.29 H new ATOM 0 HB2 LEU A 14 -1.634 3.471 0.516 1.00 0.30 H new ATOM 0 HB3 LEU A 14 -0.753 4.128 -0.849 1.00 0.30 H new ATOM 0 HG LEU A 14 1.044 3.356 0.385 1.00 0.30 H new ATOM 0 HD11 LEU A 14 2.091 5.158 1.708 1.00 0.33 H new ATOM 0 HD12 LEU A 14 1.378 5.787 0.204 1.00 0.33 H new ATOM 0 HD13 LEU A 14 0.539 6.027 1.754 1.00 0.33 H new ATOM 0 HD21 LEU A 14 1.042 3.243 2.882 1.00 0.44 H new ATOM 0 HD22 LEU A 14 -0.531 4.073 2.910 1.00 0.44 H new ATOM 0 HD23 LEU A 14 -0.397 2.446 2.203 1.00 0.44 H new ATOM 219 N ALA A 15 -2.143 6.696 -1.584 1.00 0.32 N ATOM 220 CA ALA A 15 -1.904 7.630 -2.735 1.00 0.32 C ATOM 221 C ALA A 15 -1.489 9.009 -2.205 1.00 0.32 C ATOM 222 O ALA A 15 -0.474 9.560 -2.605 1.00 0.32 O ATOM 223 CB ALA A 15 -3.237 7.725 -3.483 1.00 0.38 C ATOM 0 H ALA A 15 -3.032 6.196 -1.603 1.00 0.32 H new ATOM 0 HA ALA A 15 -1.108 7.275 -3.389 1.00 0.32 H new ATOM 0 HB1 ALA A 15 -3.128 8.394 -4.337 1.00 0.38 H new ATOM 0 HB2 ALA A 15 -3.529 6.735 -3.833 1.00 0.38 H new ATOM 0 HB3 ALA A 15 -4.004 8.114 -2.813 1.00 0.38 H new ATOM 229 N ARG A 16 -2.254 9.561 -1.290 1.00 0.36 N ATOM 230 CA ARG A 16 -1.893 10.897 -0.724 1.00 0.37 C ATOM 231 C ARG A 16 -0.635 10.788 0.156 1.00 0.32 C ATOM 232 O ARG A 16 0.148 11.715 0.230 1.00 0.32 O ATOM 233 CB ARG A 16 -3.118 11.360 0.086 1.00 0.46 C ATOM 234 CG ARG A 16 -3.258 10.555 1.385 1.00 0.50 C ATOM 235 CD ARG A 16 -4.687 10.016 1.500 1.00 0.72 C ATOM 236 NE ARG A 16 -5.392 10.958 2.416 1.00 1.17 N ATOM 237 CZ ARG A 16 -6.692 11.076 2.348 1.00 2.01 C ATOM 238 NH1 ARG A 16 -7.227 11.917 1.496 1.00 2.78 N ATOM 239 NH2 ARG A 16 -7.454 10.350 3.127 1.00 2.64 N ATOM 0 H ARG A 16 -3.106 9.145 -0.915 1.00 0.36 H new ATOM 0 HA ARG A 16 -1.654 11.618 -1.506 1.00 0.37 H new ATOM 0 HB2 ARG A 16 -3.023 12.420 0.320 1.00 0.46 H new ATOM 0 HB3 ARG A 16 -4.020 11.246 -0.515 1.00 0.46 H new ATOM 0 HG2 ARG A 16 -2.545 9.730 1.393 1.00 0.50 H new ATOM 0 HG3 ARG A 16 -3.026 11.186 2.243 1.00 0.50 H new ATOM 0 HD2 ARG A 16 -5.173 9.979 0.525 1.00 0.72 H new ATOM 0 HD3 ARG A 16 -4.694 9.001 1.898 1.00 0.72 H new ATOM 0 HE ARG A 16 -4.862 11.508 3.092 1.00 1.17 H new ATOM 0 HH11 ARG A 16 -6.629 12.477 0.888 1.00 2.78 H new ATOM 0 HH12 ARG A 16 -8.241 12.011 1.441 1.00 2.78 H new ATOM 0 HH21 ARG A 16 -7.033 9.694 3.785 1.00 2.64 H new ATOM 0 HH22 ARG A 16 -8.469 10.440 3.076 1.00 2.64 H new ATOM 253 N SER A 17 -0.425 9.665 0.811 1.00 0.30 N ATOM 254 CA SER A 17 0.796 9.519 1.668 1.00 0.29 C ATOM 255 C SER A 17 2.020 9.144 0.816 1.00 0.25 C ATOM 256 O SER A 17 3.141 9.410 1.195 1.00 0.33 O ATOM 257 CB SER A 17 0.469 8.406 2.664 1.00 0.33 C ATOM 258 OG SER A 17 0.850 8.821 3.970 1.00 0.92 O ATOM 0 H SER A 17 -1.041 8.852 0.788 1.00 0.30 H new ATOM 0 HA SER A 17 1.044 10.452 2.174 1.00 0.29 H new ATOM 0 HB2 SER A 17 -0.597 8.180 2.638 1.00 0.33 H new ATOM 0 HB3 SER A 17 0.996 7.491 2.392 1.00 0.33 H new ATOM 0 HG SER A 17 0.641 8.111 4.613 1.00 0.92 H new ATOM 264 N PHE A 18 1.815 8.538 -0.333 1.00 0.21 N ATOM 265 CA PHE A 18 2.969 8.161 -1.209 1.00 0.20 C ATOM 266 C PHE A 18 3.741 9.428 -1.590 1.00 0.21 C ATOM 267 O PHE A 18 4.953 9.481 -1.498 1.00 0.26 O ATOM 268 CB PHE A 18 2.354 7.516 -2.458 1.00 0.21 C ATOM 269 CG PHE A 18 2.381 6.009 -2.324 1.00 0.21 C ATOM 270 CD1 PHE A 18 3.599 5.332 -2.182 1.00 0.24 C ATOM 271 CD2 PHE A 18 1.183 5.289 -2.342 1.00 0.24 C ATOM 272 CE1 PHE A 18 3.614 3.936 -2.057 1.00 0.27 C ATOM 273 CE2 PHE A 18 1.200 3.898 -2.216 1.00 0.26 C ATOM 274 CZ PHE A 18 2.411 3.221 -2.074 1.00 0.27 C ATOM 0 H PHE A 18 0.896 8.289 -0.700 1.00 0.21 H new ATOM 0 HA PHE A 18 3.661 7.479 -0.714 1.00 0.20 H new ATOM 0 HB2 PHE A 18 1.328 7.860 -2.588 1.00 0.21 H new ATOM 0 HB3 PHE A 18 2.908 7.821 -3.346 1.00 0.21 H new ATOM 0 HD1 PHE A 18 4.526 5.885 -2.169 1.00 0.24 H new ATOM 0 HD2 PHE A 18 0.243 5.809 -2.453 1.00 0.24 H new ATOM 0 HE1 PHE A 18 4.553 3.413 -1.948 1.00 0.27 H new ATOM 0 HE2 PHE A 18 0.272 3.345 -2.229 1.00 0.26 H new ATOM 0 HZ PHE A 18 2.420 2.145 -1.977 1.00 0.27 H new ATOM 284 N ALA A 19 3.031 10.457 -1.999 1.00 0.23 N ATOM 285 CA ALA A 19 3.704 11.742 -2.369 1.00 0.26 C ATOM 286 C ALA A 19 4.219 12.448 -1.105 1.00 0.27 C ATOM 287 O ALA A 19 5.268 13.063 -1.116 1.00 0.32 O ATOM 288 CB ALA A 19 2.624 12.582 -3.056 1.00 0.30 C ATOM 0 H ALA A 19 2.015 10.460 -2.092 1.00 0.23 H new ATOM 0 HA ALA A 19 4.564 11.585 -3.020 1.00 0.26 H new ATOM 0 HB1 ALA A 19 3.045 13.541 -3.356 1.00 0.30 H new ATOM 0 HB2 ALA A 19 2.259 12.055 -3.937 1.00 0.30 H new ATOM 0 HB3 ALA A 19 1.798 12.749 -2.365 1.00 0.30 H new ATOM 294 N ARG A 20 3.490 12.354 -0.014 1.00 0.27 N ATOM 295 CA ARG A 20 3.940 13.010 1.256 1.00 0.30 C ATOM 296 C ARG A 20 5.195 12.309 1.794 1.00 0.29 C ATOM 297 O ARG A 20 6.149 12.950 2.195 1.00 0.37 O ATOM 298 CB ARG A 20 2.772 12.843 2.232 1.00 0.33 C ATOM 299 CG ARG A 20 2.628 14.109 3.081 1.00 0.46 C ATOM 300 CD ARG A 20 1.839 13.787 4.354 1.00 0.69 C ATOM 301 NE ARG A 20 0.407 13.999 3.989 1.00 0.82 N ATOM 302 CZ ARG A 20 -0.425 12.990 3.970 1.00 0.71 C ATOM 303 NH1 ARG A 20 -0.591 12.304 2.870 1.00 1.19 N ATOM 304 NH2 ARG A 20 -1.096 12.673 5.048 1.00 1.50 N ATOM 0 H ARG A 20 2.605 11.852 0.050 1.00 0.27 H new ATOM 0 HA ARG A 20 4.197 14.059 1.109 1.00 0.30 H new ATOM 0 HB2 ARG A 20 1.850 12.654 1.683 1.00 0.33 H new ATOM 0 HB3 ARG A 20 2.942 11.979 2.875 1.00 0.33 H new ATOM 0 HG2 ARG A 20 3.612 14.499 3.340 1.00 0.46 H new ATOM 0 HG3 ARG A 20 2.117 14.885 2.511 1.00 0.46 H new ATOM 0 HD2 ARG A 20 2.015 12.761 4.678 1.00 0.69 H new ATOM 0 HD3 ARG A 20 2.136 14.437 5.177 1.00 0.69 H new ATOM 0 HE ARG A 20 0.076 14.935 3.753 1.00 0.82 H new ATOM 0 HH11 ARG A 20 -0.072 12.556 2.029 1.00 1.19 H new ATOM 0 HH12 ARG A 20 -1.239 11.517 2.853 1.00 1.19 H new ATOM 0 HH21 ARG A 20 -0.970 13.213 5.904 1.00 1.50 H new ATOM 0 HH22 ARG A 20 -1.745 11.886 5.032 1.00 1.50 H new ATOM 318 N MET A 21 5.201 10.996 1.791 1.00 0.28 N ATOM 319 CA MET A 21 6.394 10.236 2.285 1.00 0.30 C ATOM 320 C MET A 21 7.577 10.412 1.319 1.00 0.29 C ATOM 321 O MET A 21 8.713 10.164 1.675 1.00 0.36 O ATOM 322 CB MET A 21 5.947 8.773 2.333 1.00 0.32 C ATOM 323 CG MET A 21 4.991 8.567 3.513 1.00 0.37 C ATOM 324 SD MET A 21 5.303 6.954 4.273 1.00 0.45 S ATOM 325 CE MET A 21 3.627 6.665 4.891 1.00 0.78 C ATOM 0 H MET A 21 4.427 10.416 1.466 1.00 0.28 H new ATOM 0 HA MET A 21 6.730 10.588 3.261 1.00 0.30 H new ATOM 0 HB2 MET A 21 5.453 8.502 1.400 1.00 0.32 H new ATOM 0 HB3 MET A 21 6.814 8.120 2.436 1.00 0.32 H new ATOM 0 HG2 MET A 21 5.129 9.360 4.248 1.00 0.37 H new ATOM 0 HG3 MET A 21 3.958 8.626 3.171 1.00 0.37 H new ATOM 0 HE1 MET A 21 3.589 5.705 5.406 1.00 0.78 H new ATOM 0 HE2 MET A 21 3.353 7.460 5.585 1.00 0.78 H new ATOM 0 HE3 MET A 21 2.927 6.656 4.055 1.00 0.78 H new ATOM 335 N HIS A 22 7.320 10.845 0.103 1.00 0.26 N ATOM 336 CA HIS A 22 8.430 11.050 -0.878 1.00 0.30 C ATOM 337 C HIS A 22 9.347 12.186 -0.406 1.00 0.35 C ATOM 338 O HIS A 22 10.557 12.085 -0.478 1.00 0.46 O ATOM 339 CB HIS A 22 7.742 11.422 -2.194 1.00 0.31 C ATOM 340 CG HIS A 22 8.698 11.216 -3.337 1.00 0.32 C ATOM 341 ND1 HIS A 22 8.701 10.058 -4.098 1.00 0.37 N ATOM 342 CD2 HIS A 22 9.689 12.010 -3.859 1.00 0.53 C ATOM 343 CE1 HIS A 22 9.665 10.186 -5.028 1.00 0.44 C ATOM 344 NE2 HIS A 22 10.298 11.358 -4.926 1.00 0.54 N ATOM 0 H HIS A 22 6.388 11.064 -0.249 1.00 0.26 H new ATOM 0 HA HIS A 22 9.053 10.162 -0.987 1.00 0.30 H new ATOM 0 HB2 HIS A 22 6.851 10.810 -2.336 1.00 0.31 H new ATOM 0 HB3 HIS A 22 7.413 12.461 -2.164 1.00 0.31 H new ATOM 0 HD2 HIS A 22 9.955 12.992 -3.496 1.00 0.53 H new ATOM 0 HE1 HIS A 22 9.898 9.433 -5.767 1.00 0.44 H new ATOM 0 HE2 HIS A 22 11.064 11.701 -5.506 1.00 0.54 H new ATOM 352 N ALA A 23 8.776 13.260 0.084 1.00 0.37 N ATOM 353 CA ALA A 23 9.606 14.405 0.571 1.00 0.46 C ATOM 354 C ALA A 23 10.069 14.156 2.015 1.00 0.46 C ATOM 355 O ALA A 23 11.132 14.591 2.414 1.00 0.61 O ATOM 356 CB ALA A 23 8.682 15.624 0.508 1.00 0.54 C ATOM 0 H ALA A 23 7.768 13.393 0.168 1.00 0.37 H new ATOM 0 HA ALA A 23 10.505 14.543 -0.030 1.00 0.46 H new ATOM 0 HB1 ALA A 23 9.221 16.507 0.851 1.00 0.54 H new ATOM 0 HB2 ALA A 23 8.351 15.777 -0.519 1.00 0.54 H new ATOM 0 HB3 ALA A 23 7.815 15.457 1.147 1.00 0.54 H new ATOM 362 N GLU A 24 9.277 13.460 2.798 1.00 0.45 N ATOM 363 CA GLU A 24 9.668 13.181 4.217 1.00 0.50 C ATOM 364 C GLU A 24 10.729 12.070 4.283 1.00 0.48 C ATOM 365 O GLU A 24 11.511 12.011 5.213 1.00 0.58 O ATOM 366 CB GLU A 24 8.378 12.726 4.906 1.00 0.51 C ATOM 367 CG GLU A 24 7.441 13.924 5.088 1.00 0.58 C ATOM 368 CD GLU A 24 6.160 13.472 5.793 1.00 0.69 C ATOM 369 OE1 GLU A 24 5.321 12.876 5.135 1.00 0.87 O ATOM 370 OE2 GLU A 24 6.038 13.730 6.979 1.00 0.88 O ATOM 0 H GLU A 24 8.377 13.073 2.515 1.00 0.45 H new ATOM 0 HA GLU A 24 10.103 14.058 4.695 1.00 0.50 H new ATOM 0 HB2 GLU A 24 7.888 11.956 4.310 1.00 0.51 H new ATOM 0 HB3 GLU A 24 8.608 12.282 5.874 1.00 0.51 H new ATOM 0 HG2 GLU A 24 7.936 14.700 5.673 1.00 0.58 H new ATOM 0 HG3 GLU A 24 7.200 14.360 4.119 1.00 0.58 H new ATOM 649 N THR A 43 6.134 5.740 -15.045 1.00 0.37 N ATOM 650 CA THR A 43 7.067 6.885 -14.795 1.00 0.37 C ATOM 651 C THR A 43 7.048 7.252 -13.302 1.00 0.32 C ATOM 652 O THR A 43 8.040 7.698 -12.751 1.00 0.35 O ATOM 653 CB THR A 43 6.547 8.045 -15.663 1.00 0.42 C ATOM 654 OG1 THR A 43 7.503 9.099 -15.666 1.00 0.50 O ATOM 655 CG2 THR A 43 5.212 8.567 -15.119 1.00 0.45 C ATOM 0 HA THR A 43 8.099 6.643 -15.050 1.00 0.37 H new ATOM 0 HB THR A 43 6.393 7.682 -16.679 1.00 0.42 H new ATOM 0 HG1 THR A 43 7.174 9.838 -16.220 1.00 0.50 H new ATOM 0 HG21 THR A 43 4.860 9.387 -15.745 1.00 0.45 H new ATOM 0 HG22 THR A 43 4.477 7.763 -15.126 1.00 0.45 H new ATOM 0 HG23 THR A 43 5.349 8.923 -14.098 1.00 0.45 H new ATOM 663 N TRP A 44 5.927 7.048 -12.643 1.00 0.30 N ATOM 664 CA TRP A 44 5.839 7.362 -11.186 1.00 0.28 C ATOM 665 C TRP A 44 6.846 6.502 -10.416 1.00 0.27 C ATOM 666 O TRP A 44 7.630 7.013 -9.641 1.00 0.30 O ATOM 667 CB TRP A 44 4.391 7.023 -10.787 1.00 0.30 C ATOM 668 CG TRP A 44 4.300 6.759 -9.312 1.00 0.29 C ATOM 669 CD1 TRP A 44 4.539 5.563 -8.726 1.00 0.36 C ATOM 670 CD2 TRP A 44 3.948 7.678 -8.235 1.00 0.27 C ATOM 671 NE1 TRP A 44 4.361 5.689 -7.361 1.00 0.37 N ATOM 672 CE2 TRP A 44 3.994 6.972 -7.009 1.00 0.32 C ATOM 673 CE3 TRP A 44 3.597 9.039 -8.202 1.00 0.27 C ATOM 674 CZ2 TRP A 44 3.704 7.593 -5.795 1.00 0.34 C ATOM 675 CZ3 TRP A 44 3.303 9.668 -6.980 1.00 0.31 C ATOM 676 CH2 TRP A 44 3.356 8.946 -5.780 1.00 0.34 C ATOM 0 H TRP A 44 5.072 6.677 -13.056 1.00 0.30 H new ATOM 0 HA TRP A 44 6.074 8.402 -10.961 1.00 0.28 H new ATOM 0 HB2 TRP A 44 3.731 7.848 -11.056 1.00 0.30 H new ATOM 0 HB3 TRP A 44 4.050 6.148 -11.341 1.00 0.30 H new ATOM 0 HD1 TRP A 44 4.823 4.657 -9.241 1.00 0.36 H new ATOM 0 HE1 TRP A 44 4.486 4.927 -6.695 1.00 0.37 H new ATOM 0 HE3 TRP A 44 3.553 9.604 -9.121 1.00 0.27 H new ATOM 0 HZ2 TRP A 44 3.748 7.032 -4.873 1.00 0.34 H new ATOM 0 HZ3 TRP A 44 3.035 10.714 -6.966 1.00 0.31 H new ATOM 0 HH2 TRP A 44 3.128 9.435 -4.844 1.00 0.34 H new ATOM 687 N PHE A 45 6.838 5.203 -10.622 1.00 0.27 N ATOM 688 CA PHE A 45 7.806 4.338 -9.885 1.00 0.28 C ATOM 689 C PHE A 45 9.240 4.623 -10.329 1.00 0.29 C ATOM 690 O PHE A 45 10.158 4.342 -9.608 1.00 0.33 O ATOM 691 CB PHE A 45 7.433 2.880 -10.181 1.00 0.31 C ATOM 692 CG PHE A 45 7.867 1.992 -9.019 1.00 0.30 C ATOM 693 CD1 PHE A 45 8.612 2.522 -7.946 1.00 0.30 C ATOM 694 CD2 PHE A 45 7.511 0.638 -9.007 1.00 0.34 C ATOM 695 CE1 PHE A 45 8.990 1.702 -6.878 1.00 0.33 C ATOM 696 CE2 PHE A 45 7.895 -0.181 -7.937 1.00 0.37 C ATOM 697 CZ PHE A 45 8.632 0.351 -6.873 1.00 0.36 C ATOM 0 H PHE A 45 6.210 4.714 -11.260 1.00 0.27 H new ATOM 0 HA PHE A 45 7.755 4.540 -8.815 1.00 0.28 H new ATOM 0 HB2 PHE A 45 6.357 2.794 -10.335 1.00 0.31 H new ATOM 0 HB3 PHE A 45 7.914 2.551 -11.102 1.00 0.31 H new ATOM 0 HD1 PHE A 45 8.892 3.565 -7.949 1.00 0.30 H new ATOM 0 HD2 PHE A 45 6.939 0.224 -9.824 1.00 0.34 H new ATOM 0 HE1 PHE A 45 9.559 2.113 -6.057 1.00 0.33 H new ATOM 0 HE2 PHE A 45 7.621 -1.226 -7.933 1.00 0.37 H new ATOM 0 HZ PHE A 45 8.924 -0.282 -6.048 1.00 0.36 H new ATOM 707 N CYS A 46 9.456 5.191 -11.489 1.00 0.32 N ATOM 708 CA CYS A 46 10.865 5.492 -11.897 1.00 0.36 C ATOM 709 C CYS A 46 11.504 6.380 -10.817 1.00 0.35 C ATOM 710 O CYS A 46 12.515 6.034 -10.218 1.00 0.38 O ATOM 711 CB CYS A 46 10.758 6.236 -13.233 1.00 0.40 C ATOM 712 SG CYS A 46 12.185 5.825 -14.268 1.00 0.79 S ATOM 0 H CYS A 46 8.735 5.455 -12.160 1.00 0.32 H new ATOM 0 HA CYS A 46 11.481 4.599 -12.004 1.00 0.36 H new ATOM 0 HB2 CYS A 46 9.834 5.960 -13.742 1.00 0.40 H new ATOM 0 HB3 CYS A 46 10.718 7.312 -13.060 1.00 0.40 H new ATOM 0 HG CYS A 46 12.094 6.454 -15.402 1.00 0.79 H new ATOM 718 N ALA A 47 10.887 7.505 -10.538 1.00 0.34 N ATOM 719 CA ALA A 47 11.412 8.417 -9.476 1.00 0.36 C ATOM 720 C ALA A 47 11.103 7.846 -8.081 1.00 0.33 C ATOM 721 O ALA A 47 11.779 8.154 -7.118 1.00 0.35 O ATOM 722 CB ALA A 47 10.675 9.741 -9.686 1.00 0.39 C ATOM 0 H ALA A 47 10.039 7.830 -11.003 1.00 0.34 H new ATOM 0 HA ALA A 47 12.494 8.538 -9.538 1.00 0.36 H new ATOM 0 HB1 ALA A 47 11.007 10.465 -8.942 1.00 0.39 H new ATOM 0 HB2 ALA A 47 10.890 10.123 -10.684 1.00 0.39 H new ATOM 0 HB3 ALA A 47 9.602 9.581 -9.582 1.00 0.39 H new ATOM 728 N ARG A 48 10.092 7.009 -7.968 1.00 0.29 N ATOM 729 CA ARG A 48 9.748 6.412 -6.638 1.00 0.27 C ATOM 730 C ARG A 48 10.549 5.118 -6.406 1.00 0.28 C ATOM 731 O ARG A 48 10.598 4.599 -5.308 1.00 0.31 O ATOM 732 CB ARG A 48 8.246 6.112 -6.702 1.00 0.27 C ATOM 733 CG ARG A 48 7.460 7.276 -6.088 1.00 0.30 C ATOM 734 CD ARG A 48 7.310 8.397 -7.120 1.00 0.43 C ATOM 735 NE ARG A 48 6.590 9.494 -6.408 1.00 0.47 N ATOM 736 CZ ARG A 48 6.585 10.709 -6.901 1.00 0.58 C ATOM 737 NH1 ARG A 48 6.587 10.895 -8.199 1.00 0.86 N ATOM 738 NH2 ARG A 48 6.570 11.739 -6.094 1.00 0.81 N ATOM 0 H ARG A 48 9.493 6.716 -8.740 1.00 0.29 H new ATOM 0 HA ARG A 48 9.991 7.085 -5.816 1.00 0.27 H new ATOM 0 HB2 ARG A 48 7.940 5.959 -7.737 1.00 0.27 H new ATOM 0 HB3 ARG A 48 8.026 5.189 -6.165 1.00 0.27 H new ATOM 0 HG2 ARG A 48 6.478 6.933 -5.763 1.00 0.30 H new ATOM 0 HG3 ARG A 48 7.976 7.649 -5.203 1.00 0.30 H new ATOM 0 HD2 ARG A 48 8.282 8.733 -7.480 1.00 0.43 H new ATOM 0 HD3 ARG A 48 6.748 8.058 -7.990 1.00 0.43 H new ATOM 0 HE ARG A 48 6.100 9.298 -5.535 1.00 0.47 H new ATOM 0 HH11 ARG A 48 6.592 10.093 -8.829 1.00 0.86 H new ATOM 0 HH12 ARG A 48 6.583 11.842 -8.579 1.00 0.86 H new ATOM 0 HH21 ARG A 48 6.562 11.596 -5.084 1.00 0.81 H new ATOM 0 HH22 ARG A 48 6.566 12.685 -6.475 1.00 0.81 H new ATOM 752 N TYR A 49 11.188 4.609 -7.431 1.00 0.30 N ATOM 753 CA TYR A 49 12.006 3.369 -7.287 1.00 0.33 C ATOM 754 C TYR A 49 13.251 3.721 -6.499 1.00 0.34 C ATOM 755 O TYR A 49 13.549 3.145 -5.471 1.00 0.38 O ATOM 756 CB TYR A 49 12.412 2.986 -8.714 1.00 0.36 C ATOM 757 CG TYR A 49 11.688 1.739 -9.168 1.00 0.38 C ATOM 758 CD1 TYR A 49 11.720 0.583 -8.380 1.00 0.41 C ATOM 759 CD2 TYR A 49 11.002 1.734 -10.389 1.00 0.42 C ATOM 760 CE1 TYR A 49 11.064 -0.576 -8.809 1.00 0.45 C ATOM 761 CE2 TYR A 49 10.348 0.574 -10.820 1.00 0.46 C ATOM 762 CZ TYR A 49 10.378 -0.581 -10.030 1.00 0.48 C ATOM 763 OH TYR A 49 9.734 -1.725 -10.455 1.00 0.54 O ATOM 0 H TYR A 49 11.176 5.006 -8.371 1.00 0.30 H new ATOM 0 HA TYR A 49 11.472 2.563 -6.784 1.00 0.33 H new ATOM 0 HB2 TYR A 49 12.187 3.809 -9.393 1.00 0.36 H new ATOM 0 HB3 TYR A 49 13.489 2.822 -8.758 1.00 0.36 H new ATOM 0 HD1 TYR A 49 12.252 0.585 -7.440 1.00 0.41 H new ATOM 0 HD2 TYR A 49 10.978 2.625 -10.998 1.00 0.42 H new ATOM 0 HE1 TYR A 49 11.087 -1.467 -8.199 1.00 0.45 H new ATOM 0 HE2 TYR A 49 9.820 0.570 -11.762 1.00 0.46 H new ATOM 0 HH TYR A 49 9.307 -1.557 -11.321 1.00 0.54 H new ATOM 773 N ALA A 50 13.966 4.695 -6.993 1.00 0.35 N ATOM 774 CA ALA A 50 15.203 5.158 -6.314 1.00 0.38 C ATOM 775 C ALA A 50 14.855 5.761 -4.957 1.00 0.35 C ATOM 776 O ALA A 50 15.499 5.489 -3.962 1.00 0.37 O ATOM 777 CB ALA A 50 15.735 6.231 -7.238 1.00 0.42 C ATOM 0 H ALA A 50 13.739 5.195 -7.852 1.00 0.35 H new ATOM 0 HA ALA A 50 15.920 4.357 -6.134 1.00 0.38 H new ATOM 0 HB1 ALA A 50 16.656 6.643 -6.825 1.00 0.42 H new ATOM 0 HB2 ALA A 50 15.938 5.799 -8.218 1.00 0.42 H new ATOM 0 HB3 ALA A 50 14.995 7.025 -7.337 1.00 0.42 H new ATOM 783 N TRP A 51 13.829 6.575 -4.917 1.00 0.34 N ATOM 784 CA TRP A 51 13.409 7.199 -3.633 1.00 0.32 C ATOM 785 C TRP A 51 13.150 6.097 -2.605 1.00 0.29 C ATOM 786 O TRP A 51 13.769 6.063 -1.566 1.00 0.31 O ATOM 787 CB TRP A 51 12.128 7.970 -3.978 1.00 0.31 C ATOM 788 CG TRP A 51 11.212 8.043 -2.787 1.00 0.29 C ATOM 789 CD1 TRP A 51 11.452 8.734 -1.648 1.00 0.33 C ATOM 790 CD2 TRP A 51 9.916 7.403 -2.608 1.00 0.27 C ATOM 791 NE1 TRP A 51 10.384 8.554 -0.782 1.00 0.31 N ATOM 792 CE2 TRP A 51 9.408 7.744 -1.334 1.00 0.26 C ATOM 793 CE3 TRP A 51 9.140 6.568 -3.425 1.00 0.31 C ATOM 794 CZ2 TRP A 51 8.168 7.268 -0.891 1.00 0.26 C ATOM 795 CZ3 TRP A 51 7.899 6.091 -2.986 1.00 0.34 C ATOM 796 CH2 TRP A 51 7.414 6.439 -1.723 1.00 0.30 C ATOM 0 H TRP A 51 13.264 6.833 -5.726 1.00 0.34 H new ATOM 0 HA TRP A 51 14.159 7.861 -3.201 1.00 0.32 H new ATOM 0 HB2 TRP A 51 12.382 8.977 -4.309 1.00 0.31 H new ATOM 0 HB3 TRP A 51 11.616 7.481 -4.807 1.00 0.31 H new ATOM 0 HD1 TRP A 51 12.331 9.328 -1.447 1.00 0.33 H new ATOM 0 HE1 TRP A 51 10.325 8.968 0.148 1.00 0.31 H new ATOM 0 HE3 TRP A 51 9.504 6.290 -4.403 1.00 0.31 H new ATOM 0 HZ2 TRP A 51 7.798 7.540 0.086 1.00 0.26 H new ATOM 0 HZ3 TRP A 51 7.313 5.450 -3.628 1.00 0.34 H new ATOM 0 HH2 TRP A 51 6.456 6.067 -1.391 1.00 0.30 H new ATOM 807 N TYR A 52 12.255 5.187 -2.905 1.00 0.27 N ATOM 808 CA TYR A 52 11.966 4.071 -1.955 1.00 0.26 C ATOM 809 C TYR A 52 13.242 3.271 -1.664 1.00 0.29 C ATOM 810 O TYR A 52 13.443 2.790 -0.568 1.00 0.33 O ATOM 811 CB TYR A 52 10.938 3.188 -2.669 1.00 0.28 C ATOM 812 CG TYR A 52 10.626 1.991 -1.804 1.00 0.28 C ATOM 813 CD1 TYR A 52 9.732 2.120 -0.738 1.00 0.33 C ATOM 814 CD2 TYR A 52 11.241 0.759 -2.061 1.00 0.38 C ATOM 815 CE1 TYR A 52 9.447 1.018 0.073 1.00 0.37 C ATOM 816 CE2 TYR A 52 10.956 -0.345 -1.248 1.00 0.41 C ATOM 817 CZ TYR A 52 10.058 -0.215 -0.181 1.00 0.36 C ATOM 818 OH TYR A 52 9.778 -1.302 0.623 1.00 0.42 O ATOM 0 H TYR A 52 11.712 5.170 -3.768 1.00 0.27 H new ATOM 0 HA TYR A 52 11.595 4.439 -0.999 1.00 0.26 H new ATOM 0 HB2 TYR A 52 10.029 3.755 -2.867 1.00 0.28 H new ATOM 0 HB3 TYR A 52 11.328 2.863 -3.634 1.00 0.28 H new ATOM 0 HD1 TYR A 52 9.261 3.072 -0.541 1.00 0.33 H new ATOM 0 HD2 TYR A 52 11.933 0.661 -2.884 1.00 0.38 H new ATOM 0 HE1 TYR A 52 8.755 1.118 0.896 1.00 0.37 H new ATOM 0 HE2 TYR A 52 11.428 -1.296 -1.444 1.00 0.41 H new ATOM 0 HH TYR A 52 10.284 -2.080 0.309 1.00 0.42 H new ATOM 828 N CYS A 53 14.098 3.124 -2.642 1.00 0.32 N ATOM 829 CA CYS A 53 15.357 2.350 -2.435 1.00 0.36 C ATOM 830 C CYS A 53 16.247 3.016 -1.373 1.00 0.37 C ATOM 831 O CYS A 53 16.793 2.348 -0.517 1.00 0.40 O ATOM 832 CB CYS A 53 16.040 2.350 -3.804 1.00 0.40 C ATOM 833 SG CYS A 53 17.671 1.574 -3.675 1.00 0.50 S ATOM 0 H CYS A 53 13.978 3.509 -3.579 1.00 0.32 H new ATOM 0 HA CYS A 53 15.164 1.341 -2.072 1.00 0.36 H new ATOM 0 HB2 CYS A 53 15.427 1.811 -4.527 1.00 0.40 H new ATOM 0 HB3 CYS A 53 16.141 3.372 -4.170 1.00 0.40 H new ATOM 0 HG CYS A 53 18.246 1.575 -4.841 1.00 0.50 H new ATOM 839 N GLN A 54 16.407 4.318 -1.425 1.00 0.37 N ATOM 840 CA GLN A 54 17.281 5.003 -0.415 1.00 0.40 C ATOM 841 C GLN A 54 16.532 5.288 0.904 1.00 0.38 C ATOM 842 O GLN A 54 17.124 5.258 1.968 1.00 0.40 O ATOM 843 CB GLN A 54 17.740 6.304 -1.091 1.00 0.43 C ATOM 844 CG GLN A 54 16.590 7.318 -1.156 1.00 0.42 C ATOM 845 CD GLN A 54 16.637 8.242 0.067 1.00 0.48 C ATOM 846 OE1 GLN A 54 15.619 8.519 0.669 1.00 0.54 O ATOM 847 NE2 GLN A 54 17.780 8.738 0.460 1.00 0.57 N ATOM 0 H GLN A 54 15.975 4.932 -2.116 1.00 0.37 H new ATOM 0 HA GLN A 54 18.124 4.372 -0.132 1.00 0.40 H new ATOM 0 HB2 GLN A 54 18.577 6.731 -0.538 1.00 0.43 H new ATOM 0 HB3 GLN A 54 18.099 6.089 -2.097 1.00 0.43 H new ATOM 0 HG2 GLN A 54 16.664 7.907 -2.070 1.00 0.42 H new ATOM 0 HG3 GLN A 54 15.634 6.795 -1.191 1.00 0.42 H new ATOM 0 HE21 GLN A 54 18.636 8.507 -0.044 1.00 0.57 H new ATOM 0 HE22 GLN A 54 17.816 9.356 1.271 1.00 0.57 H new ATOM 856 N GLN A 55 15.250 5.572 0.856 1.00 0.35 N ATOM 857 CA GLN A 55 14.507 5.869 2.129 1.00 0.35 C ATOM 858 C GLN A 55 14.139 4.582 2.882 1.00 0.35 C ATOM 859 O GLN A 55 14.175 4.554 4.095 1.00 0.38 O ATOM 860 CB GLN A 55 13.240 6.648 1.735 1.00 0.33 C ATOM 861 CG GLN A 55 12.426 5.875 0.694 1.00 0.31 C ATOM 862 CD GLN A 55 11.217 5.216 1.357 1.00 0.32 C ATOM 863 OE1 GLN A 55 11.281 4.800 2.496 1.00 0.41 O ATOM 864 NE2 GLN A 55 10.106 5.098 0.684 1.00 0.31 N ATOM 0 H GLN A 55 14.691 5.611 0.004 1.00 0.35 H new ATOM 0 HA GLN A 55 15.134 6.452 2.804 1.00 0.35 H new ATOM 0 HB2 GLN A 55 12.629 6.828 2.620 1.00 0.33 H new ATOM 0 HB3 GLN A 55 13.517 7.623 1.335 1.00 0.33 H new ATOM 0 HG2 GLN A 55 12.095 6.550 -0.095 1.00 0.31 H new ATOM 0 HG3 GLN A 55 13.051 5.116 0.223 1.00 0.31 H new ATOM 0 HE21 GLN A 55 10.050 5.447 -0.273 1.00 0.31 H new ATOM 0 HE22 GLN A 55 9.293 4.657 1.115 1.00 0.31 H new