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 Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 21 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 22 HIS : no HD1:sc= -0.0729 K(o=-0.073,f=-0.6) 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= -2.53 K(o=-2.5,f=-3.5!) USER MOD Single : A 55 GLN : amide:sc= -1.85! C(o=-1.9!,f=-5.9!) USER MOD ----------------------------------------------------------------- ATOM 148 N PHE A 11 -4.431 1.888 -1.963 1.00 0.37 N ATOM 149 CA PHE A 11 -3.995 2.806 -3.063 1.00 0.36 C ATOM 150 C PHE A 11 -4.561 4.220 -2.858 1.00 0.34 C ATOM 151 O PHE A 11 -3.894 5.198 -3.120 1.00 0.41 O ATOM 152 CB PHE A 11 -4.558 2.189 -4.348 1.00 0.41 C ATOM 153 CG PHE A 11 -3.643 2.497 -5.513 1.00 0.41 C ATOM 154 CD1 PHE A 11 -3.426 3.826 -5.904 1.00 0.55 C ATOM 155 CD2 PHE A 11 -3.016 1.455 -6.205 1.00 0.49 C ATOM 156 CE1 PHE A 11 -2.583 4.109 -6.984 1.00 0.62 C ATOM 157 CE2 PHE A 11 -2.172 1.740 -7.285 1.00 0.53 C ATOM 158 CZ PHE A 11 -1.956 3.067 -7.674 1.00 0.54 C ATOM 0 HA PHE A 11 -2.910 2.907 -3.094 1.00 0.36 H new ATOM 0 HB2 PHE A 11 -4.659 1.110 -4.229 1.00 0.41 H new ATOM 0 HB3 PHE A 11 -5.555 2.583 -4.544 1.00 0.41 H new ATOM 0 HD1 PHE A 11 -3.910 4.631 -5.371 1.00 0.55 H new ATOM 0 HD2 PHE A 11 -3.183 0.431 -5.906 1.00 0.49 H new ATOM 0 HE1 PHE A 11 -2.416 5.133 -7.285 1.00 0.62 H new ATOM 0 HE2 PHE A 11 -1.687 0.936 -7.818 1.00 0.53 H new ATOM 0 HZ PHE A 11 -1.305 3.286 -8.507 1.00 0.54 H new ATOM 168 N ASP A 12 -5.786 4.334 -2.403 1.00 0.33 N ATOM 169 CA ASP A 12 -6.393 5.689 -2.196 1.00 0.34 C ATOM 170 C ASP A 12 -5.752 6.406 -0.999 1.00 0.29 C ATOM 171 O ASP A 12 -5.239 7.503 -1.131 1.00 0.30 O ATOM 172 CB ASP A 12 -7.880 5.430 -1.932 1.00 0.41 C ATOM 173 CG ASP A 12 -8.628 5.335 -3.264 1.00 0.49 C ATOM 174 OD1 ASP A 12 -9.051 6.367 -3.758 1.00 0.76 O ATOM 175 OD2 ASP A 12 -8.764 4.232 -3.768 1.00 0.59 O ATOM 0 H ASP A 12 -6.392 3.548 -2.166 1.00 0.33 H new ATOM 0 HA ASP A 12 -6.236 6.333 -3.061 1.00 0.34 H new ATOM 0 HB2 ASP A 12 -8.004 4.506 -1.367 1.00 0.41 H new ATOM 0 HB3 ASP A 12 -8.298 6.233 -1.325 1.00 0.41 H new ATOM 180 N PHE A 13 -5.781 5.803 0.167 1.00 0.30 N ATOM 181 CA PHE A 13 -5.179 6.464 1.370 1.00 0.30 C ATOM 182 C PHE A 13 -3.661 6.633 1.194 1.00 0.26 C ATOM 183 O PHE A 13 -3.087 7.607 1.647 1.00 0.28 O ATOM 184 CB PHE A 13 -5.530 5.543 2.560 1.00 0.36 C ATOM 185 CG PHE A 13 -4.287 4.982 3.226 1.00 0.33 C ATOM 186 CD1 PHE A 13 -3.499 5.794 4.057 1.00 0.35 C ATOM 187 CD2 PHE A 13 -3.937 3.643 3.025 1.00 0.35 C ATOM 188 CE1 PHE A 13 -2.367 5.261 4.684 1.00 0.38 C ATOM 189 CE2 PHE A 13 -2.803 3.113 3.649 1.00 0.38 C ATOM 190 CZ PHE A 13 -2.019 3.921 4.480 1.00 0.37 C ATOM 0 H PHE A 13 -6.194 4.886 0.337 1.00 0.30 H new ATOM 0 HA PHE A 13 -5.568 7.470 1.529 1.00 0.30 H new ATOM 0 HB2 PHE A 13 -6.113 6.102 3.292 1.00 0.36 H new ATOM 0 HB3 PHE A 13 -6.157 4.722 2.212 1.00 0.36 H new ATOM 0 HD1 PHE A 13 -3.766 6.829 4.212 1.00 0.35 H new ATOM 0 HD2 PHE A 13 -4.543 3.017 2.387 1.00 0.35 H new ATOM 0 HE1 PHE A 13 -1.762 5.884 5.326 1.00 0.38 H new ATOM 0 HE2 PHE A 13 -2.532 2.080 3.489 1.00 0.38 H new ATOM 0 HZ PHE A 13 -1.145 3.510 4.964 1.00 0.37 H new ATOM 200 N LEU A 14 -3.005 5.704 0.543 1.00 0.23 N ATOM 201 CA LEU A 14 -1.533 5.843 0.355 1.00 0.20 C ATOM 202 C LEU A 14 -1.220 6.755 -0.831 1.00 0.19 C ATOM 203 O LEU A 14 -0.205 7.401 -0.839 1.00 0.22 O ATOM 204 CB LEU A 14 -0.989 4.434 0.103 1.00 0.21 C ATOM 205 CG LEU A 14 0.319 4.209 0.889 1.00 0.23 C ATOM 206 CD1 LEU A 14 1.075 5.528 1.103 1.00 0.28 C ATOM 207 CD2 LEU A 14 -0.024 3.598 2.246 1.00 0.36 C ATOM 0 H LEU A 14 -3.422 4.865 0.139 1.00 0.23 H new ATOM 0 HA LEU A 14 -1.071 6.293 1.234 1.00 0.20 H new ATOM 0 HB2 LEU A 14 -1.731 3.693 0.401 1.00 0.21 H new ATOM 0 HB3 LEU A 14 -0.808 4.293 -0.963 1.00 0.21 H new ATOM 0 HG LEU A 14 0.961 3.540 0.316 1.00 0.23 H new ATOM 0 HD11 LEU A 14 1.992 5.336 1.660 1.00 0.28 H new ATOM 0 HD12 LEU A 14 1.323 5.966 0.136 1.00 0.28 H new ATOM 0 HD13 LEU A 14 0.448 6.220 1.665 1.00 0.28 H new ATOM 0 HD21 LEU A 14 0.892 3.433 2.813 1.00 0.36 H new ATOM 0 HD22 LEU A 14 -0.675 4.277 2.797 1.00 0.36 H new ATOM 0 HD23 LEU A 14 -0.535 2.647 2.098 1.00 0.36 H new ATOM 219 N ALA A 15 -2.068 6.825 -1.832 1.00 0.22 N ATOM 220 CA ALA A 15 -1.765 7.727 -2.995 1.00 0.23 C ATOM 221 C ALA A 15 -1.356 9.111 -2.470 1.00 0.23 C ATOM 222 O ALA A 15 -0.303 9.630 -2.806 1.00 0.25 O ATOM 223 CB ALA A 15 -3.063 7.815 -3.803 1.00 0.28 C ATOM 0 H ALA A 15 -2.944 6.306 -1.896 1.00 0.22 H new ATOM 0 HA ALA A 15 -0.947 7.352 -3.610 1.00 0.23 H new ATOM 0 HB1 ALA A 15 -2.910 8.460 -4.668 1.00 0.28 H new ATOM 0 HB2 ALA A 15 -3.350 6.819 -4.139 1.00 0.28 H new ATOM 0 HB3 ALA A 15 -3.854 8.229 -3.177 1.00 0.28 H new ATOM 229 N ARG A 16 -2.170 9.692 -1.619 1.00 0.24 N ATOM 230 CA ARG A 16 -1.828 11.030 -1.033 1.00 0.27 C ATOM 231 C ARG A 16 -0.609 10.907 -0.102 1.00 0.25 C ATOM 232 O ARG A 16 0.239 11.779 -0.065 1.00 0.31 O ATOM 233 CB ARG A 16 -3.068 11.501 -0.245 1.00 0.31 C ATOM 234 CG ARG A 16 -3.626 10.379 0.651 1.00 0.33 C ATOM 235 CD ARG A 16 -3.308 10.660 2.127 1.00 0.46 C ATOM 236 NE ARG A 16 -4.099 11.875 2.490 1.00 0.83 N ATOM 237 CZ ARG A 16 -4.607 11.989 3.693 1.00 1.74 C ATOM 238 NH1 ARG A 16 -5.791 11.498 3.953 1.00 2.49 N ATOM 239 NH2 ARG A 16 -3.928 12.600 4.633 1.00 2.47 N ATOM 0 H ARG A 16 -3.057 9.298 -1.305 1.00 0.24 H new ATOM 0 HA ARG A 16 -1.570 11.747 -1.813 1.00 0.27 H new ATOM 0 HB2 ARG A 16 -2.805 12.362 0.369 1.00 0.31 H new ATOM 0 HB3 ARG A 16 -3.840 11.830 -0.941 1.00 0.31 H new ATOM 0 HG2 ARG A 16 -4.704 10.299 0.514 1.00 0.33 H new ATOM 0 HG3 ARG A 16 -3.195 9.422 0.356 1.00 0.33 H new ATOM 0 HD2 ARG A 16 -3.583 9.812 2.755 1.00 0.46 H new ATOM 0 HD3 ARG A 16 -2.241 10.830 2.272 1.00 0.46 H new ATOM 0 HE ARG A 16 -4.243 12.615 1.803 1.00 0.83 H new ATOM 0 HH11 ARG A 16 -6.320 11.026 3.219 1.00 2.49 H new ATOM 0 HH12 ARG A 16 -6.186 11.587 4.889 1.00 2.49 H new ATOM 0 HH21 ARG A 16 -3.006 12.986 4.428 1.00 2.47 H new ATOM 0 HH22 ARG A 16 -4.321 12.690 5.570 1.00 2.47 H new ATOM 253 N SER A 17 -0.517 9.831 0.648 1.00 0.23 N ATOM 254 CA SER A 17 0.645 9.648 1.578 1.00 0.25 C ATOM 255 C SER A 17 1.929 9.308 0.802 1.00 0.24 C ATOM 256 O SER A 17 3.011 9.662 1.218 1.00 0.33 O ATOM 257 CB SER A 17 0.247 8.487 2.492 1.00 0.27 C ATOM 258 OG SER A 17 -0.282 9.004 3.706 1.00 0.65 O ATOM 0 H SER A 17 -1.198 9.071 0.655 1.00 0.23 H new ATOM 0 HA SER A 17 0.858 10.559 2.138 1.00 0.25 H new ATOM 0 HB2 SER A 17 -0.494 7.858 1.998 1.00 0.27 H new ATOM 0 HB3 SER A 17 1.113 7.858 2.698 1.00 0.27 H new ATOM 0 HG SER A 17 -0.539 8.262 4.293 1.00 0.65 H new ATOM 264 N PHE A 18 1.817 8.631 -0.319 1.00 0.22 N ATOM 265 CA PHE A 18 3.030 8.272 -1.124 1.00 0.22 C ATOM 266 C PHE A 18 3.806 9.549 -1.465 1.00 0.24 C ATOM 267 O PHE A 18 5.004 9.631 -1.270 1.00 0.30 O ATOM 268 CB PHE A 18 2.501 7.617 -2.409 1.00 0.23 C ATOM 269 CG PHE A 18 2.509 6.109 -2.270 1.00 0.22 C ATOM 270 CD1 PHE A 18 3.715 5.419 -2.085 1.00 0.24 C ATOM 271 CD2 PHE A 18 1.304 5.398 -2.328 1.00 0.23 C ATOM 272 CE1 PHE A 18 3.712 4.022 -1.957 1.00 0.25 C ATOM 273 CE2 PHE A 18 1.305 4.006 -2.201 1.00 0.23 C ATOM 274 CZ PHE A 18 2.504 3.318 -2.016 1.00 0.23 C ATOM 0 H PHE A 18 0.932 8.310 -0.712 1.00 0.22 H new ATOM 0 HA PHE A 18 3.700 7.603 -0.584 1.00 0.22 H new ATOM 0 HB2 PHE A 18 1.488 7.965 -2.613 1.00 0.23 H new ATOM 0 HB3 PHE A 18 3.117 7.914 -3.258 1.00 0.23 H new ATOM 0 HD1 PHE A 18 4.647 5.963 -2.041 1.00 0.24 H new ATOM 0 HD2 PHE A 18 0.373 5.926 -2.471 1.00 0.23 H new ATOM 0 HE1 PHE A 18 4.641 3.490 -1.813 1.00 0.25 H new ATOM 0 HE2 PHE A 18 0.374 3.461 -2.246 1.00 0.23 H new ATOM 0 HZ PHE A 18 2.500 2.242 -1.918 1.00 0.23 H new ATOM 284 N ALA A 19 3.116 10.555 -1.961 1.00 0.25 N ATOM 285 CA ALA A 19 3.795 11.844 -2.303 1.00 0.28 C ATOM 286 C ALA A 19 4.307 12.525 -1.024 1.00 0.28 C ATOM 287 O ALA A 19 5.374 13.110 -1.011 1.00 0.34 O ATOM 288 CB ALA A 19 2.722 12.700 -2.980 1.00 0.32 C ATOM 0 H ALA A 19 2.112 10.535 -2.142 1.00 0.25 H new ATOM 0 HA ALA A 19 4.658 11.696 -2.952 1.00 0.28 H new ATOM 0 HB1 ALA A 19 3.148 13.663 -3.260 1.00 0.32 H new ATOM 0 HB2 ALA A 19 2.360 12.190 -3.873 1.00 0.32 H new ATOM 0 HB3 ALA A 19 1.893 12.857 -2.290 1.00 0.32 H new ATOM 294 N ARG A 20 3.558 12.437 0.055 1.00 0.27 N ATOM 295 CA ARG A 20 4.003 13.063 1.342 1.00 0.30 C ATOM 296 C ARG A 20 5.235 12.325 1.888 1.00 0.29 C ATOM 297 O ARG A 20 6.141 12.931 2.431 1.00 0.35 O ATOM 298 CB ARG A 20 2.818 12.906 2.298 1.00 0.34 C ATOM 299 CG ARG A 20 3.013 13.827 3.507 1.00 0.54 C ATOM 300 CD ARG A 20 2.754 13.043 4.798 1.00 0.89 C ATOM 301 NE ARG A 20 4.099 12.843 5.416 1.00 1.01 N ATOM 302 CZ ARG A 20 4.305 11.834 6.225 1.00 1.08 C ATOM 303 NH1 ARG A 20 4.055 11.960 7.503 1.00 1.25 N ATOM 304 NH2 ARG A 20 4.766 10.705 5.754 1.00 1.67 N ATOM 0 H ARG A 20 2.658 11.958 0.097 1.00 0.27 H new ATOM 0 HA ARG A 20 4.284 14.108 1.215 1.00 0.30 H new ATOM 0 HB2 ARG A 20 1.888 13.153 1.785 1.00 0.34 H new ATOM 0 HB3 ARG A 20 2.736 11.870 2.626 1.00 0.34 H new ATOM 0 HG2 ARG A 20 4.026 14.229 3.511 1.00 0.54 H new ATOM 0 HG3 ARG A 20 2.333 14.677 3.443 1.00 0.54 H new ATOM 0 HD2 ARG A 20 2.092 13.594 5.466 1.00 0.89 H new ATOM 0 HD3 ARG A 20 2.272 12.088 4.588 1.00 0.89 H new ATOM 0 HE ARG A 20 4.857 13.493 5.208 1.00 1.01 H new ATOM 0 HH11 ARG A 20 3.700 12.844 7.869 1.00 1.25 H new ATOM 0 HH12 ARG A 20 4.215 11.175 8.134 1.00 1.25 H new ATOM 0 HH21 ARG A 20 4.965 10.611 4.758 1.00 1.67 H new ATOM 0 HH22 ARG A 20 4.927 9.918 6.383 1.00 1.67 H new ATOM 318 N MET A 21 5.274 11.022 1.735 1.00 0.28 N ATOM 319 CA MET A 21 6.444 10.227 2.228 1.00 0.28 C ATOM 320 C MET A 21 7.692 10.529 1.382 1.00 0.31 C ATOM 321 O MET A 21 8.807 10.320 1.820 1.00 0.39 O ATOM 322 CB MET A 21 6.037 8.759 2.061 1.00 0.31 C ATOM 323 CG MET A 21 4.879 8.423 3.006 1.00 0.38 C ATOM 324 SD MET A 21 5.497 7.443 4.396 1.00 0.72 S ATOM 325 CE MET A 21 3.899 6.796 4.949 1.00 0.92 C ATOM 0 H MET A 21 4.541 10.472 1.287 1.00 0.28 H new ATOM 0 HA MET A 21 6.690 10.468 3.262 1.00 0.28 H new ATOM 0 HB2 MET A 21 5.741 8.571 1.029 1.00 0.31 H new ATOM 0 HB3 MET A 21 6.888 8.111 2.272 1.00 0.31 H new ATOM 0 HG2 MET A 21 4.416 9.340 3.371 1.00 0.38 H new ATOM 0 HG3 MET A 21 4.108 7.868 2.471 1.00 0.38 H new ATOM 0 HE1 MET A 21 4.047 6.152 5.816 1.00 0.92 H new ATOM 0 HE2 MET A 21 3.245 7.625 5.221 1.00 0.92 H new ATOM 0 HE3 MET A 21 3.441 6.221 4.144 1.00 0.92 H new ATOM 335 N HIS A 22 7.511 11.018 0.173 1.00 0.32 N ATOM 336 CA HIS A 22 8.683 11.334 -0.702 1.00 0.39 C ATOM 337 C HIS A 22 9.593 12.377 -0.035 1.00 0.43 C ATOM 338 O HIS A 22 10.802 12.239 -0.032 1.00 0.54 O ATOM 339 CB HIS A 22 8.079 11.894 -1.993 1.00 0.44 C ATOM 340 CG HIS A 22 9.131 11.932 -3.065 1.00 0.45 C ATOM 341 ND1 HIS A 22 9.522 10.798 -3.760 1.00 0.42 N ATOM 342 CD2 HIS A 22 9.889 12.959 -3.568 1.00 0.67 C ATOM 343 CE1 HIS A 22 10.475 11.166 -4.634 1.00 0.52 C ATOM 344 NE2 HIS A 22 10.737 12.474 -4.559 1.00 0.67 N ATOM 0 H HIS A 22 6.600 11.211 -0.242 1.00 0.32 H new ATOM 0 HA HIS A 22 9.300 10.455 -0.887 1.00 0.39 H new ATOM 0 HB2 HIS A 22 7.241 11.275 -2.313 1.00 0.44 H new ATOM 0 HB3 HIS A 22 7.687 12.896 -1.818 1.00 0.44 H new ATOM 0 HD2 HIS A 22 9.836 13.988 -3.244 1.00 0.67 H new ATOM 0 HE1 HIS A 22 10.969 10.487 -5.314 1.00 0.52 H new ATOM 0 HE2 HIS A 22 11.413 13.003 -5.110 1.00 0.67 H new ATOM 352 N ALA A 23 9.022 13.412 0.530 1.00 0.44 N ATOM 353 CA ALA A 23 9.851 14.462 1.200 1.00 0.54 C ATOM 354 C ALA A 23 10.227 14.030 2.625 1.00 0.54 C ATOM 355 O ALA A 23 11.275 14.390 3.131 1.00 0.67 O ATOM 356 CB ALA A 23 8.967 15.712 1.233 1.00 0.59 C ATOM 0 H ALA A 23 8.016 13.575 0.556 1.00 0.44 H new ATOM 0 HA ALA A 23 10.787 14.638 0.670 1.00 0.54 H new ATOM 0 HB1 ALA A 23 9.508 16.528 1.712 1.00 0.59 H new ATOM 0 HB2 ALA A 23 8.704 15.999 0.215 1.00 0.59 H new ATOM 0 HB3 ALA A 23 8.058 15.500 1.796 1.00 0.59 H new ATOM 362 N GLU A 24 9.382 13.265 3.277 1.00 0.48 N ATOM 363 CA GLU A 24 9.693 12.813 4.672 1.00 0.54 C ATOM 364 C GLU A 24 10.772 11.719 4.669 1.00 0.52 C ATOM 365 O GLU A 24 11.503 11.563 5.630 1.00 0.62 O ATOM 366 CB GLU A 24 8.373 12.256 5.216 1.00 0.56 C ATOM 367 CG GLU A 24 7.908 13.100 6.405 1.00 0.71 C ATOM 368 CD GLU A 24 8.361 12.440 7.710 1.00 0.89 C ATOM 369 OE1 GLU A 24 9.498 12.658 8.097 1.00 1.06 O ATOM 370 OE2 GLU A 24 7.563 11.730 8.300 1.00 1.06 O ATOM 0 H GLU A 24 8.492 12.935 2.904 1.00 0.48 H new ATOM 0 HA GLU A 24 10.080 13.630 5.282 1.00 0.54 H new ATOM 0 HB2 GLU A 24 7.614 12.263 4.434 1.00 0.56 H new ATOM 0 HB3 GLU A 24 8.504 11.218 5.523 1.00 0.56 H new ATOM 0 HG2 GLU A 24 8.319 14.107 6.333 1.00 0.71 H new ATOM 0 HG3 GLU A 24 6.822 13.198 6.392 1.00 0.71 H new ATOM 649 N THR A 43 5.857 5.563 -14.940 1.00 0.37 N ATOM 650 CA THR A 43 6.716 6.779 -14.769 1.00 0.35 C ATOM 651 C THR A 43 6.758 7.154 -13.280 1.00 0.31 C ATOM 652 O THR A 43 7.794 7.530 -12.751 1.00 0.33 O ATOM 653 CB THR A 43 6.034 7.871 -15.614 1.00 0.48 C ATOM 654 OG1 THR A 43 6.606 7.878 -16.913 1.00 1.27 O ATOM 655 CG2 THR A 43 6.218 9.253 -14.978 1.00 0.73 C ATOM 0 HA THR A 43 7.747 6.631 -15.089 1.00 0.35 H new ATOM 0 HB THR A 43 4.967 7.653 -15.668 1.00 0.48 H new ATOM 0 HG1 THR A 43 6.175 8.570 -17.457 1.00 1.27 H new ATOM 0 HG21 THR A 43 5.727 10.006 -15.595 1.00 0.73 H new ATOM 0 HG22 THR A 43 5.777 9.256 -13.981 1.00 0.73 H new ATOM 0 HG23 THR A 43 7.281 9.481 -14.905 1.00 0.73 H new ATOM 663 N TRP A 44 5.639 7.038 -12.601 1.00 0.28 N ATOM 664 CA TRP A 44 5.596 7.367 -11.146 1.00 0.27 C ATOM 665 C TRP A 44 6.630 6.526 -10.387 1.00 0.25 C ATOM 666 O TRP A 44 7.375 7.044 -9.580 1.00 0.31 O ATOM 667 CB TRP A 44 4.164 7.031 -10.697 1.00 0.30 C ATOM 668 CG TRP A 44 4.130 6.771 -9.220 1.00 0.30 C ATOM 669 CD1 TRP A 44 4.366 5.571 -8.644 1.00 0.36 C ATOM 670 CD2 TRP A 44 3.854 7.700 -8.131 1.00 0.30 C ATOM 671 NE1 TRP A 44 4.253 5.702 -7.272 1.00 0.38 N ATOM 672 CE2 TRP A 44 3.938 6.995 -6.907 1.00 0.34 C ATOM 673 CE3 TRP A 44 3.541 9.071 -8.086 1.00 0.34 C ATOM 674 CZ2 TRP A 44 3.720 7.626 -5.683 1.00 0.39 C ATOM 675 CZ3 TRP A 44 3.322 9.710 -6.853 1.00 0.41 C ATOM 676 CH2 TRP A 44 3.411 8.988 -5.655 1.00 0.42 C ATOM 0 H TRP A 44 4.752 6.728 -12.998 1.00 0.28 H new ATOM 0 HA TRP A 44 5.837 8.411 -10.947 1.00 0.27 H new ATOM 0 HB2 TRP A 44 3.495 7.856 -10.944 1.00 0.30 H new ATOM 0 HB3 TRP A 44 3.802 6.155 -11.236 1.00 0.30 H new ATOM 0 HD1 TRP A 44 4.604 4.658 -9.170 1.00 0.36 H new ATOM 0 HE1 TRP A 44 4.386 4.937 -6.611 1.00 0.38 H new ATOM 0 HE3 TRP A 44 3.469 9.636 -9.004 1.00 0.34 H new ATOM 0 HZ2 TRP A 44 3.790 7.065 -4.763 1.00 0.39 H new ATOM 0 HZ3 TRP A 44 3.084 10.763 -6.829 1.00 0.41 H new ATOM 0 HH2 TRP A 44 3.241 9.484 -4.711 1.00 0.42 H new ATOM 687 N PHE A 45 6.687 5.234 -10.638 1.00 0.24 N ATOM 688 CA PHE A 45 7.682 4.390 -9.912 1.00 0.24 C ATOM 689 C PHE A 45 9.107 4.709 -10.364 1.00 0.23 C ATOM 690 O PHE A 45 10.036 4.438 -9.653 1.00 0.25 O ATOM 691 CB PHE A 45 7.342 2.925 -10.210 1.00 0.27 C ATOM 692 CG PHE A 45 7.826 2.042 -9.064 1.00 0.26 C ATOM 693 CD1 PHE A 45 8.568 2.588 -7.998 1.00 0.26 C ATOM 694 CD2 PHE A 45 7.521 0.676 -9.061 1.00 0.31 C ATOM 695 CE1 PHE A 45 8.993 1.772 -6.945 1.00 0.29 C ATOM 696 CE2 PHE A 45 7.951 -0.139 -8.006 1.00 0.34 C ATOM 697 CZ PHE A 45 8.685 0.410 -6.948 1.00 0.32 C ATOM 0 H PHE A 45 6.095 4.739 -11.305 1.00 0.24 H new ATOM 0 HA PHE A 45 7.634 4.589 -8.841 1.00 0.24 H new ATOM 0 HB2 PHE A 45 6.266 2.811 -10.341 1.00 0.27 H new ATOM 0 HB3 PHE A 45 7.811 2.615 -11.144 1.00 0.27 H new ATOM 0 HD1 PHE A 45 8.809 3.641 -7.994 1.00 0.26 H new ATOM 0 HD2 PHE A 45 6.953 0.249 -9.874 1.00 0.31 H new ATOM 0 HE1 PHE A 45 9.560 2.195 -6.129 1.00 0.29 H new ATOM 0 HE2 PHE A 45 7.716 -1.193 -8.009 1.00 0.34 H new ATOM 0 HZ PHE A 45 9.013 -0.220 -6.134 1.00 0.32 H new ATOM 707 N CYS A 46 9.302 5.293 -11.520 1.00 0.27 N ATOM 708 CA CYS A 46 10.702 5.626 -11.935 1.00 0.29 C ATOM 709 C CYS A 46 11.328 6.516 -10.850 1.00 0.27 C ATOM 710 O CYS A 46 12.355 6.190 -10.267 1.00 0.28 O ATOM 711 CB CYS A 46 10.571 6.380 -13.263 1.00 0.33 C ATOM 712 SG CYS A 46 12.172 6.400 -14.106 1.00 0.75 S ATOM 0 H CYS A 46 8.571 5.550 -12.183 1.00 0.27 H new ATOM 0 HA CYS A 46 11.336 4.748 -12.056 1.00 0.29 H new ATOM 0 HB2 CYS A 46 9.822 5.900 -13.893 1.00 0.33 H new ATOM 0 HB3 CYS A 46 10.230 7.400 -13.083 1.00 0.33 H new ATOM 0 HG CYS A 46 12.061 7.037 -15.234 1.00 0.75 H new ATOM 718 N ALA A 47 10.680 7.618 -10.550 1.00 0.28 N ATOM 719 CA ALA A 47 11.192 8.530 -9.479 1.00 0.29 C ATOM 720 C ALA A 47 10.920 7.926 -8.089 1.00 0.25 C ATOM 721 O ALA A 47 11.598 8.243 -7.129 1.00 0.28 O ATOM 722 CB ALA A 47 10.414 9.836 -9.658 1.00 0.34 C ATOM 0 H ALA A 47 9.818 7.924 -11.002 1.00 0.28 H new ATOM 0 HA ALA A 47 12.268 8.685 -9.553 1.00 0.29 H new ATOM 0 HB1 ALA A 47 10.735 10.557 -8.906 1.00 0.34 H new ATOM 0 HB2 ALA A 47 10.605 10.240 -10.652 1.00 0.34 H new ATOM 0 HB3 ALA A 47 9.347 9.643 -9.543 1.00 0.34 H new ATOM 728 N ARG A 48 9.941 7.053 -7.978 1.00 0.24 N ATOM 729 CA ARG A 48 9.633 6.422 -6.654 1.00 0.22 C ATOM 730 C ARG A 48 10.472 5.148 -6.457 1.00 0.22 C ATOM 731 O ARG A 48 10.538 4.603 -5.372 1.00 0.27 O ATOM 732 CB ARG A 48 8.142 6.076 -6.706 1.00 0.23 C ATOM 733 CG ARG A 48 7.328 7.191 -6.040 1.00 0.29 C ATOM 734 CD ARG A 48 7.242 8.402 -6.974 1.00 0.34 C ATOM 735 NE ARG A 48 7.685 9.558 -6.148 1.00 0.50 N ATOM 736 CZ ARG A 48 6.805 10.278 -5.507 1.00 0.64 C ATOM 737 NH1 ARG A 48 6.363 9.883 -4.342 1.00 0.94 N ATOM 738 NH2 ARG A 48 6.367 11.392 -6.030 1.00 0.95 N ATOM 0 H ARG A 48 9.344 6.752 -8.748 1.00 0.24 H new ATOM 0 HA ARG A 48 9.867 7.088 -5.824 1.00 0.22 H new ATOM 0 HB2 ARG A 48 7.824 5.950 -7.741 1.00 0.23 H new ATOM 0 HB3 ARG A 48 7.961 5.128 -6.199 1.00 0.23 H new ATOM 0 HG2 ARG A 48 6.327 6.831 -5.804 1.00 0.29 H new ATOM 0 HG3 ARG A 48 7.793 7.480 -5.098 1.00 0.29 H new ATOM 0 HD2 ARG A 48 7.881 8.273 -7.847 1.00 0.34 H new ATOM 0 HD3 ARG A 48 6.226 8.546 -7.341 1.00 0.34 H new ATOM 0 HE ARG A 48 8.677 9.788 -6.083 1.00 0.50 H new ATOM 0 HH11 ARG A 48 6.706 9.013 -3.935 1.00 0.94 H new ATOM 0 HH12 ARG A 48 5.675 10.445 -3.840 1.00 0.94 H new ATOM 0 HH21 ARG A 48 6.713 11.699 -6.939 1.00 0.95 H new ATOM 0 HH22 ARG A 48 5.679 11.955 -5.529 1.00 0.95 H new ATOM 752 N TYR A 49 11.120 4.682 -7.494 1.00 0.21 N ATOM 753 CA TYR A 49 11.970 3.461 -7.384 1.00 0.24 C ATOM 754 C TYR A 49 13.218 3.827 -6.607 1.00 0.25 C ATOM 755 O TYR A 49 13.548 3.231 -5.601 1.00 0.29 O ATOM 756 CB TYR A 49 12.361 3.113 -8.824 1.00 0.26 C ATOM 757 CG TYR A 49 11.657 1.857 -9.286 1.00 0.29 C ATOM 758 CD1 TYR A 49 11.729 0.688 -8.517 1.00 0.33 C ATOM 759 CD2 TYR A 49 10.946 1.856 -10.494 1.00 0.33 C ATOM 760 CE1 TYR A 49 11.092 -0.479 -8.955 1.00 0.38 C ATOM 761 CE2 TYR A 49 10.306 0.690 -10.929 1.00 0.37 C ATOM 762 CZ TYR A 49 10.380 -0.478 -10.160 1.00 0.38 C ATOM 763 OH TYR A 49 9.752 -1.628 -10.591 1.00 0.44 O ATOM 0 H TYR A 49 11.095 5.102 -8.423 1.00 0.21 H new ATOM 0 HA TYR A 49 11.464 2.633 -6.887 1.00 0.24 H new ATOM 0 HB2 TYR A 49 12.106 3.942 -9.485 1.00 0.26 H new ATOM 0 HB3 TYR A 49 13.440 2.974 -8.889 1.00 0.26 H new ATOM 0 HD1 TYR A 49 12.276 0.687 -7.586 1.00 0.33 H new ATOM 0 HD2 TYR A 49 10.892 2.755 -11.089 1.00 0.33 H new ATOM 0 HE1 TYR A 49 11.150 -1.380 -8.363 1.00 0.38 H new ATOM 0 HE2 TYR A 49 9.755 0.691 -11.858 1.00 0.37 H new ATOM 0 HH TYR A 49 9.302 -1.455 -11.444 1.00 0.44 H new ATOM 773 N ALA A 50 13.898 4.832 -7.086 1.00 0.24 N ATOM 774 CA ALA A 50 15.135 5.308 -6.414 1.00 0.26 C ATOM 775 C ALA A 50 14.795 5.889 -5.044 1.00 0.26 C ATOM 776 O ALA A 50 15.439 5.593 -4.057 1.00 0.30 O ATOM 777 CB ALA A 50 15.639 6.399 -7.332 1.00 0.28 C ATOM 0 H ALA A 50 13.643 5.350 -7.927 1.00 0.24 H new ATOM 0 HA ALA A 50 15.866 4.516 -6.250 1.00 0.26 H new ATOM 0 HB1 ALA A 50 16.558 6.822 -6.925 1.00 0.28 H new ATOM 0 HB2 ALA A 50 15.838 5.981 -8.319 1.00 0.28 H new ATOM 0 HB3 ALA A 50 14.885 7.182 -7.415 1.00 0.28 H new ATOM 783 N TRP A 51 13.776 6.711 -4.987 1.00 0.24 N ATOM 784 CA TRP A 51 13.366 7.314 -3.688 1.00 0.24 C ATOM 785 C TRP A 51 13.121 6.199 -2.673 1.00 0.24 C ATOM 786 O TRP A 51 13.726 6.173 -1.624 1.00 0.28 O ATOM 787 CB TRP A 51 12.076 8.083 -4.005 1.00 0.25 C ATOM 788 CG TRP A 51 11.178 8.128 -2.798 1.00 0.24 C ATOM 789 CD1 TRP A 51 11.410 8.837 -1.668 1.00 0.29 C ATOM 790 CD2 TRP A 51 9.915 7.432 -2.590 1.00 0.22 C ATOM 791 NE1 TRP A 51 10.367 8.618 -0.781 1.00 0.28 N ATOM 792 CE2 TRP A 51 9.418 7.760 -1.308 1.00 0.23 C ATOM 793 CE3 TRP A 51 9.162 6.558 -3.386 1.00 0.24 C ATOM 794 CZ2 TRP A 51 8.210 7.234 -0.838 1.00 0.23 C ATOM 795 CZ3 TRP A 51 7.951 6.029 -2.919 1.00 0.26 C ATOM 796 CH2 TRP A 51 7.476 6.367 -1.649 1.00 0.24 C ATOM 0 H TRP A 51 13.211 6.989 -5.789 1.00 0.24 H new ATOM 0 HA TRP A 51 14.120 7.973 -3.258 1.00 0.24 H new ATOM 0 HB2 TRP A 51 12.319 9.097 -4.323 1.00 0.25 H new ATOM 0 HB3 TRP A 51 11.556 7.605 -4.835 1.00 0.25 H new ATOM 0 HD1 TRP A 51 12.267 9.469 -1.487 1.00 0.29 H new ATOM 0 HE1 TRP A 51 10.307 9.038 0.147 1.00 0.28 H new ATOM 0 HE3 TRP A 51 9.519 6.289 -4.369 1.00 0.24 H new ATOM 0 HZ2 TRP A 51 7.848 7.497 0.145 1.00 0.23 H new ATOM 0 HZ3 TRP A 51 7.382 5.357 -3.544 1.00 0.26 H new ATOM 0 HH2 TRP A 51 6.541 5.958 -1.295 1.00 0.24 H new ATOM 807 N TYR A 52 12.253 5.272 -2.991 1.00 0.23 N ATOM 808 CA TYR A 52 11.979 4.145 -2.052 1.00 0.24 C ATOM 809 C TYR A 52 13.262 3.350 -1.789 1.00 0.27 C ATOM 810 O TYR A 52 13.491 2.877 -0.696 1.00 0.33 O ATOM 811 CB TYR A 52 10.944 3.267 -2.759 1.00 0.27 C ATOM 812 CG TYR A 52 10.680 2.039 -1.918 1.00 0.27 C ATOM 813 CD1 TYR A 52 9.779 2.106 -0.849 1.00 0.30 C ATOM 814 CD2 TYR A 52 11.351 0.841 -2.196 1.00 0.44 C ATOM 815 CE1 TYR A 52 9.543 0.976 -0.060 1.00 0.34 C ATOM 816 CE2 TYR A 52 11.113 -0.291 -1.408 1.00 0.47 C ATOM 817 CZ TYR A 52 10.210 -0.225 -0.340 1.00 0.36 C ATOM 818 OH TYR A 52 9.980 -1.343 0.438 1.00 0.44 O ATOM 0 H TYR A 52 11.722 5.248 -3.862 1.00 0.23 H new ATOM 0 HA TYR A 52 11.617 4.499 -1.087 1.00 0.24 H new ATOM 0 HB2 TYR A 52 10.020 3.824 -2.912 1.00 0.27 H new ATOM 0 HB3 TYR A 52 11.308 2.977 -3.745 1.00 0.27 H new ATOM 0 HD1 TYR A 52 9.266 3.031 -0.633 1.00 0.30 H new ATOM 0 HD2 TYR A 52 12.051 0.791 -3.017 1.00 0.44 H new ATOM 0 HE1 TYR A 52 8.847 1.028 0.765 1.00 0.34 H new ATOM 0 HE2 TYR A 52 11.626 -1.216 -1.624 1.00 0.47 H new ATOM 0 HH TYR A 52 10.522 -2.089 0.107 1.00 0.44 H new ATOM 828 N CYS A 53 14.092 3.192 -2.788 1.00 0.28 N ATOM 829 CA CYS A 53 15.356 2.417 -2.607 1.00 0.32 C ATOM 830 C CYS A 53 16.244 3.045 -1.521 1.00 0.32 C ATOM 831 O CYS A 53 16.741 2.353 -0.655 1.00 0.37 O ATOM 832 CB CYS A 53 16.041 2.462 -3.976 1.00 0.35 C ATOM 833 SG CYS A 53 17.679 1.698 -3.866 1.00 0.47 S ATOM 0 H CYS A 53 13.948 3.568 -3.725 1.00 0.28 H new ATOM 0 HA CYS A 53 15.165 1.396 -2.278 1.00 0.32 H new ATOM 0 HB2 CYS A 53 15.434 1.938 -4.714 1.00 0.35 H new ATOM 0 HB3 CYS A 53 16.133 3.494 -4.313 1.00 0.35 H new ATOM 0 HG CYS A 53 18.255 1.737 -5.031 1.00 0.47 H new ATOM 839 N GLN A 54 16.459 4.338 -1.562 1.00 0.31 N ATOM 840 CA GLN A 54 17.338 4.980 -0.525 1.00 0.33 C ATOM 841 C GLN A 54 16.602 5.190 0.816 1.00 0.31 C ATOM 842 O GLN A 54 17.195 5.044 1.872 1.00 0.35 O ATOM 843 CB GLN A 54 17.779 6.317 -1.139 1.00 0.34 C ATOM 844 CG GLN A 54 16.603 7.300 -1.207 1.00 0.31 C ATOM 845 CD GLN A 54 16.580 8.177 0.052 1.00 0.36 C ATOM 846 OE1 GLN A 54 15.530 8.428 0.609 1.00 0.41 O ATOM 847 NE2 GLN A 54 17.697 8.663 0.525 1.00 0.44 N ATOM 0 H GLN A 54 16.070 4.973 -2.259 1.00 0.31 H new ATOM 0 HA GLN A 54 18.189 4.343 -0.282 1.00 0.33 H new ATOM 0 HB2 GLN A 54 18.585 6.747 -0.544 1.00 0.34 H new ATOM 0 HB3 GLN A 54 18.177 6.149 -2.140 1.00 0.34 H new ATOM 0 HG2 GLN A 54 16.692 7.926 -2.095 1.00 0.31 H new ATOM 0 HG3 GLN A 54 15.665 6.752 -1.296 1.00 0.31 H new ATOM 0 HE21 GLN A 54 18.581 8.455 0.061 1.00 0.44 H new ATOM 0 HE22 GLN A 54 17.685 9.251 1.359 1.00 0.44 H new ATOM 856 N GLN A 55 15.334 5.533 0.797 1.00 0.29 N ATOM 857 CA GLN A 55 14.605 5.756 2.093 1.00 0.29 C ATOM 858 C GLN A 55 14.344 4.426 2.818 1.00 0.29 C ATOM 859 O GLN A 55 14.403 4.367 4.031 1.00 0.33 O ATOM 860 CB GLN A 55 13.286 6.471 1.745 1.00 0.29 C ATOM 861 CG GLN A 55 12.511 5.695 0.679 1.00 0.27 C ATOM 862 CD GLN A 55 11.327 4.967 1.314 1.00 0.28 C ATOM 863 OE1 GLN A 55 11.451 4.379 2.369 1.00 0.46 O ATOM 864 NE2 GLN A 55 10.172 4.979 0.708 1.00 0.31 N ATOM 0 H GLN A 55 14.777 5.667 -0.047 1.00 0.29 H new ATOM 0 HA GLN A 55 15.203 6.363 2.773 1.00 0.29 H new ATOM 0 HB2 GLN A 55 12.675 6.574 2.642 1.00 0.29 H new ATOM 0 HB3 GLN A 55 13.497 7.478 1.386 1.00 0.29 H new ATOM 0 HG2 GLN A 55 12.156 6.378 -0.093 1.00 0.27 H new ATOM 0 HG3 GLN A 55 13.170 4.977 0.191 1.00 0.27 H new ATOM 0 HE21 GLN A 55 10.066 5.473 -0.178 1.00 0.31 H new ATOM 0 HE22 GLN A 55 9.375 4.495 1.121 1.00 0.31 H new