USER MOD reduce.3.24.130724 H: found=0, std=0, add=230, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 232 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 4 LYS NZ :NH3+ 158:sc= -0.573 (180deg=-1.93!) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot -58:sc= -0.505! USER MOD Single : A 17 ASN : amide:sc= -9.48! C(o=-9.5!,f=-18!) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 LYS NZ :NH3+ 169:sc= -2.07! (180deg=-2.5!) USER MOD Single : A 25 ASN : amide:sc= -1.18 X(o=-1.2,f=-1.1) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 SER OG : rot 141:sc= 1.83 USER MOD ----------------------------------------------------------------- ATOM 51 N LYS A 4 -2.164 -2.922 -5.407 1.00 0.00 N ATOM 52 CA LYS A 4 -2.873 -1.707 -5.014 1.00 0.00 C ATOM 53 C LYS A 4 -1.929 -0.513 -4.910 1.00 0.00 C ATOM 54 O LYS A 4 -0.715 -0.673 -4.780 1.00 0.00 O ATOM 55 CB LYS A 4 -3.559 -1.916 -3.663 1.00 0.00 C ATOM 56 CG LYS A 4 -2.855 -2.930 -2.776 1.00 0.00 C ATOM 57 CD LYS A 4 -3.256 -4.352 -3.128 1.00 0.00 C ATOM 58 CE LYS A 4 -2.069 -5.302 -3.057 1.00 0.00 C ATOM 59 NZ LYS A 4 -1.025 -4.819 -2.112 1.00 0.00 N ATOM 0 HA LYS A 4 -3.614 -1.497 -5.785 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -3.611 -0.961 -3.139 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -4.585 -2.243 -3.832 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -1.776 -2.819 -2.881 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -3.096 -2.731 -1.732 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -4.035 -4.691 -2.445 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -3.680 -4.373 -4.132 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -2.412 -6.288 -2.745 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -1.635 -5.415 -4.050 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -0.437 -5.620 -1.805 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -0.427 -4.113 -2.587 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -1.480 -4.386 -1.283 1.00 0.00 H new ATOM 73 N LEU A 5 -2.507 0.684 -4.946 1.00 0.00 N ATOM 74 CA LEU A 5 -1.737 1.915 -4.830 1.00 0.00 C ATOM 75 C LEU A 5 -2.652 3.105 -4.536 1.00 0.00 C ATOM 76 O LEU A 5 -2.581 4.133 -5.211 1.00 0.00 O ATOM 77 CB LEU A 5 -0.932 2.173 -6.107 1.00 0.00 C ATOM 78 CG LEU A 5 -1.550 1.625 -7.394 1.00 0.00 C ATOM 79 CD1 LEU A 5 -2.904 2.266 -7.651 1.00 0.00 C ATOM 80 CD2 LEU A 5 -0.616 1.860 -8.572 1.00 0.00 C ATOM 0 H LEU A 5 -3.511 0.826 -5.055 1.00 0.00 H new ATOM 0 HA LEU A 5 -1.043 1.798 -3.998 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -0.795 3.249 -6.219 1.00 0.00 H new ATOM 0 HB3 LEU A 5 0.059 1.737 -5.986 1.00 0.00 H new ATOM 0 HG LEU A 5 -1.696 0.551 -7.277 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -3.328 1.864 -8.571 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -3.573 2.050 -6.818 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -2.783 3.345 -7.749 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -1.070 1.464 -9.481 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -0.441 2.929 -8.690 1.00 0.00 H new ATOM 0 HD23 LEU A 5 0.333 1.355 -8.391 1.00 0.00 H new ATOM 92 N PRO A 6 -3.522 2.986 -3.512 1.00 0.00 N ATOM 93 CA PRO A 6 -4.440 4.052 -3.125 1.00 0.00 C ATOM 94 C PRO A 6 -3.797 5.022 -2.142 1.00 0.00 C ATOM 95 O PRO A 6 -2.577 5.024 -1.969 1.00 0.00 O ATOM 96 CB PRO A 6 -5.580 3.284 -2.461 1.00 0.00 C ATOM 97 CG PRO A 6 -4.933 2.081 -1.854 1.00 0.00 C ATOM 98 CD PRO A 6 -3.673 1.804 -2.643 1.00 0.00 C ATOM 0 HA PRO A 6 -4.755 4.669 -3.967 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -6.076 3.890 -1.703 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -6.340 2.999 -3.188 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -4.698 2.259 -0.805 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -5.605 1.224 -1.889 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -2.812 1.680 -1.987 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -3.763 0.889 -3.228 1.00 0.00 H new ATOM 106 N ASP A 7 -4.613 5.848 -1.496 1.00 0.00 N ATOM 107 CA ASP A 7 -4.094 6.813 -0.534 1.00 0.00 C ATOM 108 C ASP A 7 -5.210 7.574 0.169 1.00 0.00 C ATOM 109 O ASP A 7 -5.298 7.571 1.396 1.00 0.00 O ATOM 110 CB ASP A 7 -3.154 7.798 -1.231 1.00 0.00 C ATOM 111 CG ASP A 7 -3.727 8.319 -2.536 1.00 0.00 C ATOM 112 OD1 ASP A 7 -4.461 9.328 -2.500 1.00 0.00 O ATOM 113 OD2 ASP A 7 -3.439 7.718 -3.592 1.00 0.00 O ATOM 0 H ASP A 7 -5.625 5.869 -1.619 1.00 0.00 H new ATOM 0 HA ASP A 7 -3.544 6.255 0.224 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -2.953 8.637 -0.565 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -2.199 7.309 -1.426 1.00 0.00 H new ATOM 168 N LEU A 11 -7.870 3.667 1.606 1.00 0.00 N ATOM 169 CA LEU A 11 -6.701 3.357 2.437 1.00 0.00 C ATOM 170 C LEU A 11 -7.055 2.414 3.585 1.00 0.00 C ATOM 171 O LEU A 11 -7.667 2.819 4.575 1.00 0.00 O ATOM 172 CB LEU A 11 -6.072 4.638 2.993 1.00 0.00 C ATOM 173 CG LEU A 11 -6.990 5.861 3.029 1.00 0.00 C ATOM 174 CD1 LEU A 11 -8.292 5.537 3.747 1.00 0.00 C ATOM 175 CD2 LEU A 11 -6.287 7.030 3.705 1.00 0.00 C ATOM 0 HA LEU A 11 -5.978 2.854 1.795 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -5.721 4.439 4.005 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -5.195 4.881 2.393 1.00 0.00 H new ATOM 0 HG LEU A 11 -7.227 6.142 2.003 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -8.930 6.421 3.761 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -8.804 4.729 3.225 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -8.076 5.229 4.770 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -6.952 7.893 3.723 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -6.022 6.754 4.726 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -5.383 7.281 3.151 1.00 0.00 H new ATOM 187 N ILE A 12 -6.661 1.154 3.436 1.00 0.00 N ATOM 188 CA ILE A 12 -6.922 0.132 4.440 1.00 0.00 C ATOM 189 C ILE A 12 -5.670 -0.678 4.741 1.00 0.00 C ATOM 190 O ILE A 12 -5.150 -1.375 3.870 1.00 0.00 O ATOM 191 CB ILE A 12 -8.018 -0.867 4.000 1.00 0.00 C ATOM 192 CG1 ILE A 12 -8.232 -0.852 2.481 1.00 0.00 C ATOM 193 CG2 ILE A 12 -9.321 -0.592 4.726 1.00 0.00 C ATOM 194 CD1 ILE A 12 -7.944 -2.186 1.830 1.00 0.00 C ATOM 0 H ILE A 12 -6.154 0.814 2.619 1.00 0.00 H new ATOM 0 HA ILE A 12 -7.257 0.675 5.324 1.00 0.00 H new ATOM 0 HB ILE A 12 -7.672 -1.865 4.271 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -9.262 -0.565 2.268 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -7.590 -0.091 2.037 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -10.077 -1.307 4.400 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -9.167 -0.691 5.800 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -9.657 0.420 4.500 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -8.114 -2.111 0.756 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -6.907 -2.465 2.015 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -8.604 -2.945 2.249 1.00 0.00 H new ATOM 206 N ARG A 13 -5.206 -0.618 5.981 1.00 0.00 N ATOM 207 CA ARG A 13 -4.038 -1.388 6.380 1.00 0.00 C ATOM 208 C ARG A 13 -4.335 -2.870 6.218 1.00 0.00 C ATOM 209 O ARG A 13 -3.423 -3.693 6.141 1.00 0.00 O ATOM 210 CB ARG A 13 -3.668 -1.097 7.831 1.00 0.00 C ATOM 211 CG ARG A 13 -2.234 -0.642 8.019 1.00 0.00 C ATOM 212 CD ARG A 13 -2.153 0.495 9.017 1.00 0.00 C ATOM 213 NE ARG A 13 -2.199 0.017 10.395 1.00 0.00 N ATOM 214 CZ ARG A 13 -2.599 0.761 11.420 1.00 0.00 C ATOM 215 NH1 ARG A 13 -2.969 2.019 11.223 1.00 0.00 N ATOM 216 NH2 ARG A 13 -2.625 0.250 12.644 1.00 0.00 N ATOM 0 H ARG A 13 -5.616 -0.049 6.722 1.00 0.00 H new ATOM 0 HA ARG A 13 -3.198 -1.105 5.746 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -4.337 -0.329 8.219 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -3.835 -1.995 8.426 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -1.626 -1.478 8.364 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -1.822 -0.321 7.062 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -1.230 1.053 8.857 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -2.977 1.187 8.846 1.00 0.00 H new ATOM 0 HE ARG A 13 -1.908 -0.943 10.582 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -2.947 2.416 10.284 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -3.276 2.590 12.011 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -2.337 -0.716 12.800 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -2.933 0.823 13.430 1.00 0.00 H new ATOM 230 N SER A 14 -5.631 -3.186 6.174 1.00 0.00 N ATOM 231 CA SER A 14 -6.111 -4.558 6.024 1.00 0.00 C ATOM 232 C SER A 14 -5.046 -5.467 5.434 1.00 0.00 C ATOM 233 O SER A 14 -4.293 -6.115 6.161 1.00 0.00 O ATOM 234 CB SER A 14 -7.361 -4.583 5.144 1.00 0.00 C ATOM 235 OG SER A 14 -8.483 -4.057 5.834 1.00 0.00 O ATOM 0 H SER A 14 -6.378 -2.494 6.242 1.00 0.00 H new ATOM 0 HA SER A 14 -6.356 -4.932 7.018 1.00 0.00 H new ATOM 0 HB2 SER A 14 -7.183 -4.004 4.238 1.00 0.00 H new ATOM 0 HB3 SER A 14 -7.569 -5.606 4.832 1.00 0.00 H new ATOM 0 HG SER A 14 -9.269 -4.083 5.249 1.00 0.00 H new ATOM 241 N ARG A 15 -4.986 -5.504 4.115 1.00 0.00 N ATOM 242 CA ARG A 15 -4.004 -6.330 3.427 1.00 0.00 C ATOM 243 C ARG A 15 -4.115 -6.159 1.924 1.00 0.00 C ATOM 244 O ARG A 15 -3.884 -7.094 1.157 1.00 0.00 O ATOM 245 CB ARG A 15 -4.180 -7.802 3.803 1.00 0.00 C ATOM 246 CG ARG A 15 -5.496 -8.395 3.329 1.00 0.00 C ATOM 247 CD ARG A 15 -5.378 -9.888 3.069 1.00 0.00 C ATOM 248 NE ARG A 15 -4.316 -10.197 2.113 1.00 0.00 N ATOM 249 CZ ARG A 15 -3.076 -10.532 2.462 1.00 0.00 C ATOM 250 NH1 ARG A 15 -2.726 -10.580 3.742 1.00 0.00 N ATOM 251 NH2 ARG A 15 -2.180 -10.814 1.526 1.00 0.00 N ATOM 0 H ARG A 15 -5.602 -4.974 3.498 1.00 0.00 H new ATOM 0 HA ARG A 15 -3.012 -6.005 3.740 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -3.357 -8.378 3.379 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -4.115 -7.902 4.886 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -6.267 -8.216 4.078 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -5.815 -7.891 2.417 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -5.181 -10.405 4.008 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -6.328 -10.266 2.690 1.00 0.00 H new ATOM 0 HE ARG A 15 -4.539 -10.153 1.119 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -3.409 -10.359 4.466 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -1.774 -10.838 4.001 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -2.442 -10.774 0.541 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -1.229 -11.071 1.791 1.00 0.00 H new ATOM 265 N SER A 16 -4.465 -4.955 1.512 1.00 0.00 N ATOM 266 CA SER A 16 -4.602 -4.651 0.092 1.00 0.00 C ATOM 267 C SER A 16 -4.745 -3.157 -0.154 1.00 0.00 C ATOM 268 O SER A 16 -5.652 -2.726 -0.864 1.00 0.00 O ATOM 269 CB SER A 16 -5.810 -5.374 -0.496 1.00 0.00 C ATOM 270 OG SER A 16 -6.227 -6.440 0.339 1.00 0.00 O ATOM 0 H SER A 16 -4.660 -4.171 2.135 1.00 0.00 H new ATOM 0 HA SER A 16 -3.692 -4.996 -0.398 1.00 0.00 H new ATOM 0 HB2 SER A 16 -6.631 -4.669 -0.627 1.00 0.00 H new ATOM 0 HB3 SER A 16 -5.560 -5.759 -1.485 1.00 0.00 H new ATOM 0 HG SER A 16 -5.487 -7.071 0.458 1.00 0.00 H new ATOM 276 N ASN A 17 -3.851 -2.368 0.424 1.00 0.00 N ATOM 277 CA ASN A 17 -3.902 -0.932 0.242 1.00 0.00 C ATOM 278 C ASN A 17 -2.599 -0.269 0.667 1.00 0.00 C ATOM 279 O ASN A 17 -1.757 -0.883 1.321 1.00 0.00 O ATOM 280 CB ASN A 17 -5.062 -0.348 1.034 1.00 0.00 C ATOM 281 CG ASN A 17 -6.106 0.297 0.145 1.00 0.00 C ATOM 282 OD1 ASN A 17 -6.485 1.451 0.347 1.00 0.00 O ATOM 283 ND2 ASN A 17 -6.577 -0.447 -0.849 1.00 0.00 N ATOM 0 H ASN A 17 -3.089 -2.698 1.017 1.00 0.00 H new ATOM 0 HA ASN A 17 -4.049 -0.735 -0.820 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -5.529 -1.137 1.623 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -4.681 0.392 1.737 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -7.281 -0.067 -1.482 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -6.235 -1.399 -0.980 1.00 0.00 H new ATOM 290 N CYS A 18 -2.456 0.997 0.295 1.00 0.00 N ATOM 291 CA CYS A 18 -1.274 1.778 0.628 1.00 0.00 C ATOM 292 C CYS A 18 -1.666 3.218 0.940 1.00 0.00 C ATOM 293 O CYS A 18 -2.577 3.770 0.321 1.00 0.00 O ATOM 294 CB CYS A 18 -0.269 1.752 -0.528 1.00 0.00 C ATOM 295 SG CYS A 18 -0.633 0.536 -1.836 1.00 0.00 S ATOM 0 H CYS A 18 -3.154 1.509 -0.244 1.00 0.00 H new ATOM 0 HA CYS A 18 -0.807 1.336 1.508 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -0.228 2.745 -0.977 1.00 0.00 H new ATOM 0 HB3 CYS A 18 0.722 1.543 -0.124 1.00 0.00 H new ATOM 300 N PRO A 19 -0.986 3.848 1.909 1.00 0.00 N ATOM 301 CA PRO A 19 -1.275 5.230 2.303 1.00 0.00 C ATOM 302 C PRO A 19 -1.060 6.215 1.156 1.00 0.00 C ATOM 303 O PRO A 19 -1.274 5.885 -0.010 1.00 0.00 O ATOM 304 CB PRO A 19 -0.278 5.505 3.437 1.00 0.00 C ATOM 305 CG PRO A 19 0.169 4.164 3.903 1.00 0.00 C ATOM 306 CD PRO A 19 0.108 3.267 2.700 1.00 0.00 C ATOM 0 HA PRO A 19 -2.316 5.355 2.599 1.00 0.00 H new ATOM 0 HB2 PRO A 19 0.565 6.099 3.084 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -0.747 6.066 4.245 1.00 0.00 H new ATOM 0 HG2 PRO A 19 1.181 4.208 4.306 1.00 0.00 H new ATOM 0 HG3 PRO A 19 -0.476 3.793 4.700 1.00 0.00 H new ATOM 0 HD2 PRO A 19 1.048 3.267 2.149 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -0.099 2.233 2.977 1.00 0.00 H new ATOM 314 N LYS A 20 -0.635 7.426 1.502 1.00 0.00 N ATOM 315 CA LYS A 20 -0.388 8.472 0.514 1.00 0.00 C ATOM 316 C LYS A 20 1.055 8.422 0.014 1.00 0.00 C ATOM 317 O LYS A 20 1.976 8.191 0.796 1.00 0.00 O ATOM 318 CB LYS A 20 -0.664 9.841 1.131 1.00 0.00 C ATOM 319 CG LYS A 20 0.191 10.130 2.355 1.00 0.00 C ATOM 320 CD LYS A 20 -0.403 11.245 3.200 1.00 0.00 C ATOM 321 CE LYS A 20 -0.698 10.770 4.611 1.00 0.00 C ATOM 322 NZ LYS A 20 0.545 10.622 5.415 1.00 0.00 N ATOM 0 H LYS A 20 -0.453 7.709 2.465 1.00 0.00 H new ATOM 0 HA LYS A 20 -1.055 8.307 -0.332 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -0.487 10.612 0.382 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -1.716 9.902 1.408 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.283 9.226 2.957 1.00 0.00 H new ATOM 0 HG3 LYS A 20 1.197 10.407 2.040 1.00 0.00 H new ATOM 0 HD2 LYS A 20 0.289 12.086 3.234 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -1.321 11.606 2.736 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -1.366 11.479 5.101 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -1.221 9.815 4.571 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 0.302 10.296 6.372 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 1.171 9.927 4.961 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 1.031 11.539 5.475 1.00 0.00 H new ATOM 336 N GLY A 21 1.244 8.647 -1.289 1.00 0.00 N ATOM 337 CA GLY A 21 2.582 8.626 -1.863 1.00 0.00 C ATOM 338 C GLY A 21 3.481 7.630 -1.160 1.00 0.00 C ATOM 339 O GLY A 21 4.662 7.892 -0.930 1.00 0.00 O ATOM 0 H GLY A 21 0.496 8.843 -1.954 1.00 0.00 H new ATOM 0 HA2 GLY A 21 2.519 8.375 -2.922 1.00 0.00 H new ATOM 0 HA3 GLY A 21 3.021 9.621 -1.797 1.00 0.00 H new ATOM 343 N LYS A 22 2.901 6.493 -0.806 1.00 0.00 N ATOM 344 CA LYS A 22 3.616 5.437 -0.105 1.00 0.00 C ATOM 345 C LYS A 22 4.450 4.597 -1.063 1.00 0.00 C ATOM 346 O LYS A 22 4.693 4.990 -2.202 1.00 0.00 O ATOM 347 CB LYS A 22 2.614 4.557 0.639 1.00 0.00 C ATOM 348 CG LYS A 22 1.322 4.349 -0.123 1.00 0.00 C ATOM 349 CD LYS A 22 1.576 4.034 -1.596 1.00 0.00 C ATOM 350 CE LYS A 22 2.305 2.711 -1.782 1.00 0.00 C ATOM 351 NZ LYS A 22 3.141 2.703 -3.015 1.00 0.00 N ATOM 0 H LYS A 22 1.923 6.276 -0.996 1.00 0.00 H new ATOM 0 HA LYS A 22 4.301 5.896 0.607 1.00 0.00 H new ATOM 0 HB2 LYS A 22 3.070 3.588 0.839 1.00 0.00 H new ATOM 0 HB3 LYS A 22 2.390 5.010 1.605 1.00 0.00 H new ATOM 0 HG2 LYS A 22 0.759 3.533 0.331 1.00 0.00 H new ATOM 0 HG3 LYS A 22 0.705 5.244 -0.044 1.00 0.00 H new ATOM 0 HD2 LYS A 22 0.625 4.001 -2.128 1.00 0.00 H new ATOM 0 HD3 LYS A 22 2.163 4.837 -2.042 1.00 0.00 H new ATOM 0 HE2 LYS A 22 2.937 2.520 -0.914 1.00 0.00 H new ATOM 0 HE3 LYS A 22 1.578 1.900 -1.832 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 3.760 1.867 -3.009 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 2.525 2.672 -3.852 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 3.723 3.564 -3.045 1.00 0.00 H new ATOM 365 N VAL A 23 4.898 3.443 -0.582 1.00 0.00 N ATOM 366 CA VAL A 23 5.715 2.550 -1.366 1.00 0.00 C ATOM 367 C VAL A 23 5.632 1.122 -0.839 1.00 0.00 C ATOM 368 O VAL A 23 5.998 0.847 0.301 1.00 0.00 O ATOM 369 CB VAL A 23 7.169 3.003 -1.326 1.00 0.00 C ATOM 370 CG1 VAL A 23 7.406 4.081 -2.365 1.00 0.00 C ATOM 371 CG2 VAL A 23 7.541 3.500 0.064 1.00 0.00 C ATOM 0 H VAL A 23 4.701 3.109 0.361 1.00 0.00 H new ATOM 0 HA VAL A 23 5.342 2.573 -2.390 1.00 0.00 H new ATOM 0 HB VAL A 23 7.807 2.150 -1.558 1.00 0.00 H new ATOM 0 HG11 VAL A 23 8.448 4.398 -2.329 1.00 0.00 H new ATOM 0 HG12 VAL A 23 7.181 3.687 -3.356 1.00 0.00 H new ATOM 0 HG13 VAL A 23 6.760 4.934 -2.158 1.00 0.00 H new ATOM 0 HG21 VAL A 23 8.583 3.818 0.070 1.00 0.00 H new ATOM 0 HG22 VAL A 23 6.903 4.342 0.332 1.00 0.00 H new ATOM 0 HG23 VAL A 23 7.403 2.696 0.787 1.00 0.00 H new ATOM 381 N TRP A 24 5.149 0.214 -1.669 1.00 0.00 N ATOM 382 CA TRP A 24 5.013 -1.176 -1.279 1.00 0.00 C ATOM 383 C TRP A 24 6.368 -1.841 -1.112 1.00 0.00 C ATOM 384 O TRP A 24 7.409 -1.279 -1.448 1.00 0.00 O ATOM 385 CB TRP A 24 4.170 -1.905 -2.319 1.00 0.00 C ATOM 386 CG TRP A 24 4.322 -3.400 -2.366 1.00 0.00 C ATOM 387 CD1 TRP A 24 5.170 -4.117 -3.158 1.00 0.00 C ATOM 388 CD2 TRP A 24 3.582 -4.358 -1.609 1.00 0.00 C ATOM 389 NE1 TRP A 24 4.985 -5.462 -2.956 1.00 0.00 N ATOM 390 CE2 TRP A 24 4.015 -5.636 -2.009 1.00 0.00 C ATOM 391 CE3 TRP A 24 2.596 -4.261 -0.638 1.00 0.00 C ATOM 392 CZ2 TRP A 24 3.489 -6.803 -1.471 1.00 0.00 C ATOM 393 CZ3 TRP A 24 2.079 -5.421 -0.097 1.00 0.00 C ATOM 394 CH2 TRP A 24 2.522 -6.675 -0.516 1.00 0.00 C ATOM 0 H TRP A 24 4.844 0.417 -2.621 1.00 0.00 H new ATOM 0 HA TRP A 24 4.515 -1.225 -0.311 1.00 0.00 H new ATOM 0 HB2 TRP A 24 3.121 -1.673 -2.134 1.00 0.00 H new ATOM 0 HB3 TRP A 24 4.417 -1.504 -3.302 1.00 0.00 H new ATOM 0 HD1 TRP A 24 5.884 -3.688 -3.845 1.00 0.00 H new ATOM 0 HE1 TRP A 24 5.489 -6.209 -3.434 1.00 0.00 H new ATOM 0 HE3 TRP A 24 2.239 -3.295 -0.311 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 3.832 -7.774 -1.796 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 1.317 -5.356 0.665 1.00 0.00 H new ATOM 0 HH2 TRP A 24 2.092 -7.563 -0.076 1.00 0.00 H new ATOM 405 N ASN A 25 6.329 -3.042 -0.569 1.00 0.00 N ATOM 406 CA ASN A 25 7.529 -3.825 -0.317 1.00 0.00 C ATOM 407 C ASN A 25 7.205 -5.306 -0.410 1.00 0.00 C ATOM 408 O ASN A 25 6.068 -5.673 -0.654 1.00 0.00 O ATOM 409 CB ASN A 25 8.095 -3.497 1.068 1.00 0.00 C ATOM 410 CG ASN A 25 9.557 -3.875 1.204 1.00 0.00 C ATOM 411 OD1 ASN A 25 10.421 -3.318 0.525 1.00 0.00 O ATOM 412 ND2 ASN A 25 9.842 -4.826 2.088 1.00 0.00 N ATOM 0 H ASN A 25 5.465 -3.505 -0.289 1.00 0.00 H new ATOM 0 HA ASN A 25 8.279 -3.575 -1.068 1.00 0.00 H new ATOM 0 HB2 ASN A 25 7.980 -2.430 1.260 1.00 0.00 H new ATOM 0 HB3 ASN A 25 7.515 -4.022 1.827 1.00 0.00 H new ATOM 0 HD21 ASN A 25 10.809 -5.122 2.225 1.00 0.00 H new ATOM 0 HD22 ASN A 25 9.094 -5.260 2.629 1.00 0.00 H new ATOM 419 N GLY A 26 8.209 -6.149 -0.225 1.00 0.00 N ATOM 420 CA GLY A 26 8.006 -7.584 -0.307 1.00 0.00 C ATOM 421 C GLY A 26 6.594 -8.039 0.041 1.00 0.00 C ATOM 422 O GLY A 26 6.081 -8.974 -0.575 1.00 0.00 O ATOM 0 H GLY A 26 9.167 -5.865 -0.018 1.00 0.00 H new ATOM 0 HA2 GLY A 26 8.243 -7.915 -1.318 1.00 0.00 H new ATOM 0 HA3 GLY A 26 8.710 -8.078 0.363 1.00 0.00 H new ATOM 426 N PHE A 27 5.954 -7.396 1.020 1.00 0.00 N ATOM 427 CA PHE A 27 4.607 -7.776 1.406 1.00 0.00 C ATOM 428 C PHE A 27 3.929 -6.676 2.221 1.00 0.00 C ATOM 429 O PHE A 27 3.356 -6.953 3.273 1.00 0.00 O ATOM 430 CB PHE A 27 4.634 -9.077 2.210 1.00 0.00 C ATOM 431 CG PHE A 27 4.593 -10.312 1.355 1.00 0.00 C ATOM 432 CD1 PHE A 27 3.534 -10.541 0.490 1.00 0.00 C ATOM 433 CD2 PHE A 27 5.616 -11.245 1.416 1.00 0.00 C ATOM 434 CE1 PHE A 27 3.497 -11.676 -0.298 1.00 0.00 C ATOM 435 CE2 PHE A 27 5.584 -12.383 0.631 1.00 0.00 C ATOM 436 CZ PHE A 27 4.523 -12.599 -0.227 1.00 0.00 C ATOM 0 H PHE A 27 6.347 -6.619 1.551 1.00 0.00 H new ATOM 0 HA PHE A 27 4.030 -7.927 0.494 1.00 0.00 H new ATOM 0 HB2 PHE A 27 5.536 -9.098 2.821 1.00 0.00 H new ATOM 0 HB3 PHE A 27 3.785 -9.090 2.894 1.00 0.00 H new ATOM 0 HD1 PHE A 27 2.728 -9.824 0.431 1.00 0.00 H new ATOM 0 HD2 PHE A 27 6.448 -11.081 2.085 1.00 0.00 H new ATOM 0 HE1 PHE A 27 2.667 -11.841 -0.969 1.00 0.00 H new ATOM 0 HE2 PHE A 27 6.388 -13.102 0.689 1.00 0.00 H new ATOM 0 HZ PHE A 27 4.495 -13.487 -0.841 1.00 0.00 H new ATOM 446 N ASP A 28 3.995 -5.428 1.750 1.00 0.00 N ATOM 447 CA ASP A 28 3.376 -4.322 2.490 1.00 0.00 C ATOM 448 C ASP A 28 3.350 -3.039 1.682 1.00 0.00 C ATOM 449 O ASP A 28 4.328 -2.683 1.042 1.00 0.00 O ATOM 450 CB ASP A 28 4.132 -4.063 3.780 1.00 0.00 C ATOM 451 CG ASP A 28 3.728 -5.004 4.897 1.00 0.00 C ATOM 452 OD1 ASP A 28 2.675 -4.761 5.525 1.00 0.00 O ATOM 453 OD2 ASP A 28 4.462 -5.984 5.143 1.00 0.00 O ATOM 0 H ASP A 28 4.458 -5.160 0.882 1.00 0.00 H new ATOM 0 HA ASP A 28 2.350 -4.621 2.703 1.00 0.00 H new ATOM 0 HB2 ASP A 28 5.202 -4.164 3.595 1.00 0.00 H new ATOM 0 HB3 ASP A 28 3.959 -3.035 4.097 1.00 0.00 H new ATOM 458 N CYS A 29 2.219 -2.346 1.721 1.00 0.00 N ATOM 459 CA CYS A 29 2.053 -1.098 0.989 1.00 0.00 C ATOM 460 C CYS A 29 2.173 0.090 1.937 1.00 0.00 C ATOM 461 O CYS A 29 1.208 0.437 2.617 1.00 0.00 O ATOM 462 CB CYS A 29 0.685 -1.081 0.317 1.00 0.00 C ATOM 463 SG CYS A 29 0.727 -0.926 -1.495 1.00 0.00 S ATOM 0 H CYS A 29 1.398 -2.630 2.256 1.00 0.00 H new ATOM 0 HA CYS A 29 2.834 -1.024 0.232 1.00 0.00 H new ATOM 0 HB2 CYS A 29 0.157 -1.998 0.577 1.00 0.00 H new ATOM 0 HB3 CYS A 29 0.106 -0.253 0.725 1.00 0.00 H new ATOM 468 N LYS A 30 3.352 0.704 2.003 1.00 0.00 N ATOM 469 CA LYS A 30 3.550 1.831 2.904 1.00 0.00 C ATOM 470 C LYS A 30 4.779 2.667 2.542 1.00 0.00 C ATOM 471 O LYS A 30 5.820 2.133 2.169 1.00 0.00 O ATOM 472 CB LYS A 30 3.662 1.315 4.328 1.00 0.00 C ATOM 473 CG LYS A 30 2.546 1.819 5.220 1.00 0.00 C ATOM 474 CD LYS A 30 1.441 0.791 5.440 1.00 0.00 C ATOM 475 CE LYS A 30 1.993 -0.615 5.611 1.00 0.00 C ATOM 476 NZ LYS A 30 1.094 -1.473 6.431 1.00 0.00 N ATOM 0 H LYS A 30 4.171 0.444 1.453 1.00 0.00 H new ATOM 0 HA LYS A 30 2.688 2.491 2.808 1.00 0.00 H new ATOM 0 HB2 LYS A 30 3.650 0.225 4.318 1.00 0.00 H new ATOM 0 HB3 LYS A 30 4.622 1.619 4.746 1.00 0.00 H new ATOM 0 HG2 LYS A 30 2.963 2.107 6.185 1.00 0.00 H new ATOM 0 HG3 LYS A 30 2.115 2.717 4.779 1.00 0.00 H new ATOM 0 HD2 LYS A 30 0.864 1.063 6.324 1.00 0.00 H new ATOM 0 HD3 LYS A 30 0.755 0.810 4.593 1.00 0.00 H new ATOM 0 HE2 LYS A 30 2.134 -1.071 4.631 1.00 0.00 H new ATOM 0 HE3 LYS A 30 2.974 -0.564 6.083 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 1.508 -2.422 6.522 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 0.980 -1.053 7.375 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 0.165 -1.544 5.969 1.00 0.00 H new ATOM 490 N SER A 31 4.640 3.985 2.660 1.00 0.00 N ATOM 491 CA SER A 31 5.721 4.921 2.345 1.00 0.00 C ATOM 492 C SER A 31 7.083 4.427 2.822 1.00 0.00 C ATOM 493 O SER A 31 7.191 3.419 3.520 1.00 0.00 O ATOM 494 CB SER A 31 5.427 6.292 2.954 1.00 0.00 C ATOM 495 OG SER A 31 4.228 6.269 3.709 1.00 0.00 O ATOM 0 H SER A 31 3.780 4.435 2.975 1.00 0.00 H new ATOM 0 HA SER A 31 5.765 4.999 1.259 1.00 0.00 H new ATOM 0 HB2 SER A 31 6.257 6.595 3.593 1.00 0.00 H new ATOM 0 HB3 SER A 31 5.347 7.036 2.161 1.00 0.00 H new ATOM 0 HG SER A 31 4.340 6.812 4.517 1.00 0.00 H new ATOM 501 N PRO A 32 8.147 5.157 2.438 1.00 0.00 N ATOM 502 CA PRO A 32 9.528 4.826 2.805 1.00 0.00 C ATOM 503 C PRO A 32 9.787 4.986 4.293 1.00 0.00 C ATOM 504 O PRO A 32 10.863 4.648 4.787 1.00 0.00 O ATOM 505 CB PRO A 32 10.379 5.825 2.009 1.00 0.00 C ATOM 506 CG PRO A 32 9.454 6.435 1.009 1.00 0.00 C ATOM 507 CD PRO A 32 8.080 6.366 1.610 1.00 0.00 C ATOM 0 HA PRO A 32 9.758 3.784 2.581 1.00 0.00 H new ATOM 0 HB2 PRO A 32 10.805 6.585 2.663 1.00 0.00 H new ATOM 0 HB3 PRO A 32 11.213 5.324 1.517 1.00 0.00 H new ATOM 0 HG2 PRO A 32 9.735 7.467 0.798 1.00 0.00 H new ATOM 0 HG3 PRO A 32 9.492 5.895 0.063 1.00 0.00 H new ATOM 0 HD2 PRO A 32 7.854 7.251 2.204 1.00 0.00 H new ATOM 0 HD3 PRO A 32 7.307 6.290 0.845 1.00 0.00 H new ATOM 515 N PHE A 33 8.789 5.481 5.009 1.00 0.00 N ATOM 516 CA PHE A 33 8.909 5.658 6.447 1.00 0.00 C ATOM 517 C PHE A 33 9.035 4.297 7.101 1.00 0.00 C ATOM 518 O PHE A 33 9.614 4.150 8.178 1.00 0.00 O ATOM 519 CB PHE A 33 7.690 6.385 7.007 1.00 0.00 C ATOM 520 CG PHE A 33 7.134 7.434 6.092 1.00 0.00 C ATOM 521 CD1 PHE A 33 7.971 8.187 5.283 1.00 0.00 C ATOM 522 CD2 PHE A 33 5.771 7.670 6.044 1.00 0.00 C ATOM 523 CE1 PHE A 33 7.454 9.154 4.443 1.00 0.00 C ATOM 524 CE2 PHE A 33 5.248 8.634 5.207 1.00 0.00 C ATOM 525 CZ PHE A 33 6.091 9.378 4.405 1.00 0.00 C ATOM 0 H PHE A 33 7.891 5.766 4.619 1.00 0.00 H new ATOM 0 HA PHE A 33 9.793 6.260 6.658 1.00 0.00 H new ATOM 0 HB2 PHE A 33 6.910 5.654 7.222 1.00 0.00 H new ATOM 0 HB3 PHE A 33 7.961 6.850 7.955 1.00 0.00 H new ATOM 0 HD1 PHE A 33 9.037 8.016 5.310 1.00 0.00 H new ATOM 0 HD2 PHE A 33 5.108 7.092 6.670 1.00 0.00 H new ATOM 0 HE1 PHE A 33 8.115 9.735 3.816 1.00 0.00 H new ATOM 0 HE2 PHE A 33 4.182 8.806 5.179 1.00 0.00 H new ATOM 0 HZ PHE A 33 5.685 10.134 3.749 1.00 0.00 H new ATOM 535 N ALA A 34 8.480 3.305 6.420 1.00 0.00 N ATOM 536 CA ALA A 34 8.506 1.930 6.885 1.00 0.00 C ATOM 537 C ALA A 34 9.723 1.202 6.338 1.00 0.00 C ATOM 538 O ALA A 34 10.764 1.811 6.097 1.00 0.00 O ATOM 539 CB ALA A 34 7.221 1.234 6.462 1.00 0.00 C ATOM 0 H ALA A 34 7.999 3.433 5.529 1.00 0.00 H new ATOM 0 HA ALA A 34 8.576 1.918 7.973 1.00 0.00 H new ATOM 0 HB1 ALA A 34 7.236 0.201 6.809 1.00 0.00 H new ATOM 0 HB2 ALA A 34 6.366 1.751 6.898 1.00 0.00 H new ATOM 0 HB3 ALA A 34 7.139 1.251 5.375 1.00 0.00 H new ATOM 545 N PHE A 35 9.567 -0.100 6.151 1.00 0.00 N ATOM 546 CA PHE A 35 10.625 -0.969 5.628 1.00 0.00 C ATOM 547 C PHE A 35 11.716 -0.172 4.918 1.00 0.00 C ATOM 548 O PHE A 35 12.790 0.065 5.473 1.00 0.00 O ATOM 549 CB PHE A 35 10.019 -1.977 4.646 1.00 0.00 C ATOM 550 CG PHE A 35 8.535 -1.806 4.446 1.00 0.00 C ATOM 551 CD1 PHE A 35 7.632 -2.348 5.346 1.00 0.00 C ATOM 552 CD2 PHE A 35 8.045 -1.099 3.356 1.00 0.00 C ATOM 553 CE1 PHE A 35 6.270 -2.191 5.166 1.00 0.00 C ATOM 554 CE2 PHE A 35 6.684 -0.940 3.171 1.00 0.00 C ATOM 555 CZ PHE A 35 5.796 -1.486 4.077 1.00 0.00 C ATOM 0 H PHE A 35 8.698 -0.593 6.358 1.00 0.00 H new ATOM 0 HA PHE A 35 11.079 -1.485 6.474 1.00 0.00 H new ATOM 0 HB2 PHE A 35 10.521 -1.880 3.683 1.00 0.00 H new ATOM 0 HB3 PHE A 35 10.215 -2.987 5.007 1.00 0.00 H new ATOM 0 HD1 PHE A 35 7.997 -2.900 6.199 1.00 0.00 H new ATOM 0 HD2 PHE A 35 8.735 -0.669 2.645 1.00 0.00 H new ATOM 0 HE1 PHE A 35 5.578 -2.619 5.876 1.00 0.00 H new ATOM 0 HE2 PHE A 35 6.315 -0.389 2.318 1.00 0.00 H new ATOM 0 HZ PHE A 35 4.733 -1.362 3.934 1.00 0.00 H new