USER MOD reduce.3.24.130724 H: found=0, std=0, add=370, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 371 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 13 GLN : amide:sc= -1.35 K(o=-1.4,f=-5.5!) USER MOD Set 1.2: A 54 HIS : no HD1:sc= -0.0144 X(o=-1.4,f=-1.4) USER MOD Set 2.1: A 43 THR OG1 : rot 73:sc= 1.3 USER MOD Set 2.2: A 46 THR OG1 : rot 72:sc= 1.22 USER MOD Set 3.1: A 23 GLN : amide:sc= 0.128 X(o=1.2,f=0.99) USER MOD Set 3.2: A 29 GLN : amide:sc= 1.11 X(o=1.2,f=0.99) USER MOD Single : A 18 MET CE :methyl 142:sc= -0.218 (180deg=-2.39) USER MOD Single : A 22 SER OG : rot -81:sc= 0.508 USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 SER OG : rot 9:sc= 0.778 USER MOD Single : A 32 THR OG1 : rot 27:sc= 0.757 USER MOD Single : A 34 CYS SG : rot 85:sc= 0.199 USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 39 LYS NZ :NH3+ -179:sc= 0 (180deg=-0.00046) USER MOD Single : A 42 CYS SG : rot -155:sc= 0.574 USER MOD Single : A 53 GLN :FLIP amide:sc= -0.291 F(o=-3.5!,f=-0.29) USER MOD ----------------------------------------------------------------- ATOM 153 N GLU A 10 9.869 -4.772 12.050 1.00 0.00 N ATOM 154 CA GLU A 10 9.888 -3.497 12.769 1.00 0.00 C ATOM 155 C GLU A 10 11.109 -3.441 13.683 1.00 0.00 C ATOM 156 O GLU A 10 11.732 -2.394 13.843 1.00 0.00 O ATOM 157 CB GLU A 10 8.588 -3.312 13.565 1.00 0.00 C ATOM 158 CG GLU A 10 8.265 -1.868 13.942 1.00 0.00 C ATOM 159 CD GLU A 10 9.066 -1.350 15.120 1.00 0.00 C ATOM 160 OE1 GLU A 10 9.073 -2.019 16.176 1.00 0.00 O ATOM 161 OE2 GLU A 10 9.658 -0.256 15.008 1.00 0.00 O ATOM 0 HA GLU A 10 9.956 -2.679 12.052 1.00 0.00 H new ATOM 0 HB2 GLU A 10 7.761 -3.713 12.980 1.00 0.00 H new ATOM 0 HB3 GLU A 10 8.650 -3.905 14.477 1.00 0.00 H new ATOM 0 HG2 GLU A 10 8.449 -1.227 13.080 1.00 0.00 H new ATOM 0 HG3 GLU A 10 7.203 -1.792 14.175 1.00 0.00 H new ATOM 168 N VAL A 11 11.463 -4.590 14.248 1.00 0.00 N ATOM 169 CA VAL A 11 12.655 -4.702 15.079 1.00 0.00 C ATOM 170 C VAL A 11 13.903 -4.351 14.266 1.00 0.00 C ATOM 171 O VAL A 11 14.827 -3.707 14.765 1.00 0.00 O ATOM 172 CB VAL A 11 12.800 -6.124 15.667 1.00 0.00 C ATOM 173 CG1 VAL A 11 14.036 -6.233 16.549 1.00 0.00 C ATOM 174 CG2 VAL A 11 11.554 -6.505 16.451 1.00 0.00 C ATOM 0 H VAL A 11 10.939 -5.459 14.145 1.00 0.00 H new ATOM 0 HA VAL A 11 12.550 -3.999 15.905 1.00 0.00 H new ATOM 0 HB VAL A 11 12.918 -6.819 14.836 1.00 0.00 H new ATOM 0 HG11 VAL A 11 14.110 -7.245 16.948 1.00 0.00 H new ATOM 0 HG12 VAL A 11 14.925 -6.009 15.959 1.00 0.00 H new ATOM 0 HG13 VAL A 11 13.959 -5.523 17.373 1.00 0.00 H new ATOM 0 HG21 VAL A 11 11.673 -7.509 16.858 1.00 0.00 H new ATOM 0 HG22 VAL A 11 11.407 -5.798 17.267 1.00 0.00 H new ATOM 0 HG23 VAL A 11 10.687 -6.482 15.790 1.00 0.00 H new ATOM 184 N ARG A 12 13.907 -4.757 13.001 1.00 0.00 N ATOM 185 CA ARG A 12 15.018 -4.453 12.108 1.00 0.00 C ATOM 186 C ARG A 12 15.044 -2.962 11.788 1.00 0.00 C ATOM 187 O ARG A 12 16.108 -2.350 11.732 1.00 0.00 O ATOM 188 CB ARG A 12 14.918 -5.261 10.811 1.00 0.00 C ATOM 189 CG ARG A 12 14.707 -6.750 11.027 1.00 0.00 C ATOM 190 CD ARG A 12 14.827 -7.530 9.722 1.00 0.00 C ATOM 191 NE ARG A 12 13.965 -7.000 8.663 1.00 0.00 N ATOM 192 CZ ARG A 12 13.465 -7.734 7.668 1.00 0.00 C ATOM 193 NH1 ARG A 12 13.669 -9.046 7.639 1.00 0.00 N ATOM 194 NH2 ARG A 12 12.762 -7.153 6.700 1.00 0.00 N ATOM 0 H ARG A 12 13.155 -5.296 12.572 1.00 0.00 H new ATOM 0 HA ARG A 12 15.943 -4.728 12.615 1.00 0.00 H new ATOM 0 HB2 ARG A 12 14.094 -4.870 10.214 1.00 0.00 H new ATOM 0 HB3 ARG A 12 15.829 -5.114 10.232 1.00 0.00 H new ATOM 0 HG2 ARG A 12 15.441 -7.122 11.742 1.00 0.00 H new ATOM 0 HG3 ARG A 12 13.722 -6.919 11.463 1.00 0.00 H new ATOM 0 HD2 ARG A 12 15.863 -7.509 9.385 1.00 0.00 H new ATOM 0 HD3 ARG A 12 14.572 -8.574 9.903 1.00 0.00 H new ATOM 0 HE ARG A 12 13.733 -6.007 8.688 1.00 0.00 H new ATOM 0 HH11 ARG A 12 14.209 -9.495 8.379 1.00 0.00 H new ATOM 0 HH12 ARG A 12 13.285 -9.605 6.877 1.00 0.00 H new ATOM 0 HH21 ARG A 12 12.605 -6.145 6.718 1.00 0.00 H new ATOM 0 HH22 ARG A 12 12.380 -7.715 5.939 1.00 0.00 H new ATOM 208 N GLN A 13 13.859 -2.382 11.593 1.00 0.00 N ATOM 209 CA GLN A 13 13.740 -0.950 11.334 1.00 0.00 C ATOM 210 C GLN A 13 14.313 -0.156 12.501 1.00 0.00 C ATOM 211 O GLN A 13 15.025 0.830 12.306 1.00 0.00 O ATOM 212 CB GLN A 13 12.276 -0.556 11.104 1.00 0.00 C ATOM 213 CG GLN A 13 11.651 -1.168 9.858 1.00 0.00 C ATOM 214 CD GLN A 13 12.247 -0.637 8.566 1.00 0.00 C ATOM 215 OE1 GLN A 13 13.421 -0.268 8.502 1.00 0.00 O ATOM 216 NE2 GLN A 13 11.436 -0.589 7.524 1.00 0.00 N ATOM 0 H GLN A 13 12.970 -2.882 11.610 1.00 0.00 H new ATOM 0 HA GLN A 13 14.306 -0.719 10.431 1.00 0.00 H new ATOM 0 HB2 GLN A 13 11.691 -0.854 11.974 1.00 0.00 H new ATOM 0 HB3 GLN A 13 12.211 0.530 11.033 1.00 0.00 H new ATOM 0 HG2 GLN A 13 11.777 -2.250 9.891 1.00 0.00 H new ATOM 0 HG3 GLN A 13 10.579 -0.972 9.863 1.00 0.00 H new ATOM 0 HE21 GLN A 13 10.470 -0.903 7.615 1.00 0.00 H new ATOM 0 HE22 GLN A 13 11.776 -0.238 6.629 1.00 0.00 H new ATOM 225 N ARG A 14 14.000 -0.598 13.716 1.00 0.00 N ATOM 226 CA ARG A 14 14.554 0.014 14.917 1.00 0.00 C ATOM 227 C ARG A 14 16.072 -0.048 14.893 1.00 0.00 C ATOM 228 O ARG A 14 16.743 0.954 15.118 1.00 0.00 O ATOM 229 CB ARG A 14 14.049 -0.692 16.173 1.00 0.00 C ATOM 230 CG ARG A 14 12.556 -0.569 16.397 1.00 0.00 C ATOM 231 CD ARG A 14 12.151 -1.198 17.714 1.00 0.00 C ATOM 232 NE ARG A 14 10.737 -0.995 18.008 1.00 0.00 N ATOM 233 CZ ARG A 14 10.283 -0.516 19.166 1.00 0.00 C ATOM 234 NH1 ARG A 14 11.140 -0.109 20.098 1.00 0.00 N ATOM 235 NH2 ARG A 14 8.977 -0.411 19.376 1.00 0.00 N ATOM 0 H ARG A 14 13.366 -1.377 13.893 1.00 0.00 H new ATOM 0 HA ARG A 14 14.229 1.054 14.936 1.00 0.00 H new ATOM 0 HB2 ARG A 14 14.310 -1.749 16.112 1.00 0.00 H new ATOM 0 HB3 ARG A 14 14.570 -0.284 17.039 1.00 0.00 H new ATOM 0 HG2 ARG A 14 12.269 0.482 16.389 1.00 0.00 H new ATOM 0 HG3 ARG A 14 12.021 -1.052 15.579 1.00 0.00 H new ATOM 0 HD2 ARG A 14 12.365 -2.266 17.686 1.00 0.00 H new ATOM 0 HD3 ARG A 14 12.752 -0.774 18.518 1.00 0.00 H new ATOM 0 HE ARG A 14 10.057 -1.233 17.286 1.00 0.00 H new ATOM 0 HH11 ARG A 14 12.144 -0.164 19.926 1.00 0.00 H new ATOM 0 HH12 ARG A 14 10.793 0.258 20.984 1.00 0.00 H new ATOM 0 HH21 ARG A 14 8.319 -0.697 18.651 1.00 0.00 H new ATOM 0 HH22 ARG A 14 8.631 -0.044 20.263 1.00 0.00 H new ATOM 249 N ALA A 15 16.596 -1.235 14.608 1.00 0.00 N ATOM 250 CA ALA A 15 18.034 -1.453 14.552 1.00 0.00 C ATOM 251 C ALA A 15 18.702 -0.501 13.570 1.00 0.00 C ATOM 252 O ALA A 15 19.630 0.219 13.932 1.00 0.00 O ATOM 253 CB ALA A 15 18.325 -2.897 14.178 1.00 0.00 C ATOM 0 H ALA A 15 16.039 -2.067 14.411 1.00 0.00 H new ATOM 0 HA ALA A 15 18.448 -1.250 15.540 1.00 0.00 H new ATOM 0 HB1 ALA A 15 19.403 -3.052 14.138 1.00 0.00 H new ATOM 0 HB2 ALA A 15 17.890 -3.561 14.925 1.00 0.00 H new ATOM 0 HB3 ALA A 15 17.891 -3.115 13.202 1.00 0.00 H new ATOM 259 N VAL A 16 18.210 -0.487 12.338 1.00 0.00 N ATOM 260 CA VAL A 16 18.781 0.356 11.289 1.00 0.00 C ATOM 261 C VAL A 16 18.727 1.834 11.673 1.00 0.00 C ATOM 262 O VAL A 16 19.728 2.543 11.576 1.00 0.00 O ATOM 263 CB VAL A 16 18.059 0.154 9.939 1.00 0.00 C ATOM 264 CG1 VAL A 16 18.658 1.054 8.865 1.00 0.00 C ATOM 265 CG2 VAL A 16 18.122 -1.306 9.513 1.00 0.00 C ATOM 0 H VAL A 16 17.415 -1.051 12.037 1.00 0.00 H new ATOM 0 HA VAL A 16 19.822 0.053 11.179 1.00 0.00 H new ATOM 0 HB VAL A 16 17.012 0.430 10.067 1.00 0.00 H new ATOM 0 HG11 VAL A 16 18.134 0.895 7.923 1.00 0.00 H new ATOM 0 HG12 VAL A 16 18.555 2.097 9.165 1.00 0.00 H new ATOM 0 HG13 VAL A 16 19.714 0.815 8.738 1.00 0.00 H new ATOM 0 HG21 VAL A 16 17.608 -1.429 8.560 1.00 0.00 H new ATOM 0 HG22 VAL A 16 19.164 -1.609 9.406 1.00 0.00 H new ATOM 0 HG23 VAL A 16 17.640 -1.927 10.268 1.00 0.00 H new ATOM 275 N ARG A 17 17.564 2.290 12.124 1.00 0.00 N ATOM 276 CA ARG A 17 17.393 3.692 12.493 1.00 0.00 C ATOM 277 C ARG A 17 18.250 4.052 13.702 1.00 0.00 C ATOM 278 O ARG A 17 18.775 5.160 13.789 1.00 0.00 O ATOM 279 CB ARG A 17 15.924 4.012 12.774 1.00 0.00 C ATOM 280 CG ARG A 17 15.047 3.946 11.537 1.00 0.00 C ATOM 281 CD ARG A 17 13.628 4.410 11.830 1.00 0.00 C ATOM 282 NE ARG A 17 12.935 3.540 12.785 1.00 0.00 N ATOM 283 CZ ARG A 17 11.606 3.465 12.891 1.00 0.00 C ATOM 284 NH1 ARG A 17 10.833 4.230 12.130 1.00 0.00 N ATOM 285 NH2 ARG A 17 11.050 2.638 13.768 1.00 0.00 N ATOM 0 H ARG A 17 16.730 1.715 12.243 1.00 0.00 H new ATOM 0 HA ARG A 17 17.722 4.295 11.646 1.00 0.00 H new ATOM 0 HB2 ARG A 17 15.543 3.313 13.518 1.00 0.00 H new ATOM 0 HB3 ARG A 17 15.853 5.009 13.208 1.00 0.00 H new ATOM 0 HG2 ARG A 17 15.478 4.566 10.751 1.00 0.00 H new ATOM 0 HG3 ARG A 17 15.025 2.924 11.160 1.00 0.00 H new ATOM 0 HD2 ARG A 17 13.656 5.426 12.224 1.00 0.00 H new ATOM 0 HD3 ARG A 17 13.062 4.445 10.899 1.00 0.00 H new ATOM 0 HE ARG A 17 13.500 2.959 13.404 1.00 0.00 H new ATOM 0 HH11 ARG A 17 11.254 4.877 11.463 1.00 0.00 H new ATOM 0 HH12 ARG A 17 9.818 4.171 12.212 1.00 0.00 H new ATOM 0 HH21 ARG A 17 11.638 2.056 14.365 1.00 0.00 H new ATOM 0 HH22 ARG A 17 10.034 2.584 13.845 1.00 0.00 H new ATOM 299 N MET A 18 18.402 3.109 14.625 1.00 0.00 N ATOM 300 CA MET A 18 19.230 3.323 15.807 1.00 0.00 C ATOM 301 C MET A 18 20.705 3.414 15.420 1.00 0.00 C ATOM 302 O MET A 18 21.484 4.131 16.056 1.00 0.00 O ATOM 303 CB MET A 18 18.997 2.206 16.827 1.00 0.00 C ATOM 304 CG MET A 18 19.819 2.346 18.100 1.00 0.00 C ATOM 305 SD MET A 18 19.226 1.281 19.433 1.00 0.00 S ATOM 306 CE MET A 18 19.224 -0.319 18.630 1.00 0.00 C ATOM 0 H MET A 18 17.963 2.189 14.578 1.00 0.00 H new ATOM 0 HA MET A 18 18.945 4.269 16.267 1.00 0.00 H new ATOM 0 HB2 MET A 18 17.940 2.184 17.091 1.00 0.00 H new ATOM 0 HB3 MET A 18 19.229 1.249 16.361 1.00 0.00 H new ATOM 0 HG2 MET A 18 20.860 2.105 17.884 1.00 0.00 H new ATOM 0 HG3 MET A 18 19.794 3.384 18.431 1.00 0.00 H new ATOM 0 HE1 MET A 18 19.549 -1.082 19.338 1.00 0.00 H new ATOM 0 HE2 MET A 18 18.217 -0.551 18.283 1.00 0.00 H new ATOM 0 HE3 MET A 18 19.905 -0.300 17.779 1.00 0.00 H new ATOM 316 N VAL A 19 21.085 2.688 14.373 1.00 0.00 N ATOM 317 CA VAL A 19 22.428 2.794 13.819 1.00 0.00 C ATOM 318 C VAL A 19 22.623 4.174 13.201 1.00 0.00 C ATOM 319 O VAL A 19 23.650 4.814 13.399 1.00 0.00 O ATOM 320 CB VAL A 19 22.716 1.705 12.756 1.00 0.00 C ATOM 321 CG1 VAL A 19 24.088 1.907 12.124 1.00 0.00 C ATOM 322 CG2 VAL A 19 22.622 0.316 13.368 1.00 0.00 C ATOM 0 H VAL A 19 20.481 2.021 13.892 1.00 0.00 H new ATOM 0 HA VAL A 19 23.130 2.645 14.640 1.00 0.00 H new ATOM 0 HB VAL A 19 21.960 1.795 11.975 1.00 0.00 H new ATOM 0 HG11 VAL A 19 24.265 1.129 11.381 1.00 0.00 H new ATOM 0 HG12 VAL A 19 24.126 2.884 11.642 1.00 0.00 H new ATOM 0 HG13 VAL A 19 24.856 1.853 12.896 1.00 0.00 H new ATOM 0 HG21 VAL A 19 22.828 -0.433 12.603 1.00 0.00 H new ATOM 0 HG22 VAL A 19 23.351 0.223 14.173 1.00 0.00 H new ATOM 0 HG23 VAL A 19 21.619 0.161 13.767 1.00 0.00 H new ATOM 332 N LEU A 20 21.618 4.635 12.469 1.00 0.00 N ATOM 333 CA LEU A 20 21.662 5.957 11.850 1.00 0.00 C ATOM 334 C LEU A 20 21.753 7.047 12.915 1.00 0.00 C ATOM 335 O LEU A 20 22.538 7.989 12.788 1.00 0.00 O ATOM 336 CB LEU A 20 20.422 6.185 10.981 1.00 0.00 C ATOM 337 CG LEU A 20 20.229 5.184 9.841 1.00 0.00 C ATOM 338 CD1 LEU A 20 18.924 5.454 9.114 1.00 0.00 C ATOM 339 CD2 LEU A 20 21.397 5.245 8.868 1.00 0.00 C ATOM 0 H LEU A 20 20.760 4.114 12.288 1.00 0.00 H new ATOM 0 HA LEU A 20 22.550 6.005 11.220 1.00 0.00 H new ATOM 0 HB2 LEU A 20 19.540 6.156 11.621 1.00 0.00 H new ATOM 0 HB3 LEU A 20 20.475 7.188 10.557 1.00 0.00 H new ATOM 0 HG LEU A 20 20.190 4.182 10.269 1.00 0.00 H new ATOM 0 HD11 LEU A 20 18.802 4.733 8.306 1.00 0.00 H new ATOM 0 HD12 LEU A 20 18.092 5.361 9.812 1.00 0.00 H new ATOM 0 HD13 LEU A 20 18.939 6.463 8.701 1.00 0.00 H new ATOM 0 HD21 LEU A 20 21.240 4.525 8.065 1.00 0.00 H new ATOM 0 HD22 LEU A 20 21.468 6.248 8.447 1.00 0.00 H new ATOM 0 HD23 LEU A 20 22.321 5.006 9.394 1.00 0.00 H new ATOM 351 N GLU A 21 20.942 6.902 13.961 1.00 0.00 N ATOM 352 CA GLU A 21 20.904 7.849 15.074 1.00 0.00 C ATOM 353 C GLU A 21 22.294 8.042 15.681 1.00 0.00 C ATOM 354 O GLU A 21 22.725 9.166 15.945 1.00 0.00 O ATOM 355 CB GLU A 21 19.942 7.332 16.148 1.00 0.00 C ATOM 356 CG GLU A 21 19.743 8.279 17.318 1.00 0.00 C ATOM 357 CD GLU A 21 18.904 9.485 16.954 1.00 0.00 C ATOM 358 OE1 GLU A 21 19.459 10.467 16.421 1.00 0.00 O ATOM 359 OE2 GLU A 21 17.684 9.460 17.208 1.00 0.00 O ATOM 0 H GLU A 21 20.291 6.123 14.061 1.00 0.00 H new ATOM 0 HA GLU A 21 20.560 8.812 14.697 1.00 0.00 H new ATOM 0 HB2 GLU A 21 18.974 7.134 15.687 1.00 0.00 H new ATOM 0 HB3 GLU A 21 20.316 6.380 16.526 1.00 0.00 H new ATOM 0 HG2 GLU A 21 19.265 7.743 18.138 1.00 0.00 H new ATOM 0 HG3 GLU A 21 20.715 8.613 17.680 1.00 0.00 H new ATOM 366 N SER A 22 22.991 6.937 15.891 1.00 0.00 N ATOM 367 CA SER A 22 24.302 6.971 16.516 1.00 0.00 C ATOM 368 C SER A 22 25.402 7.268 15.495 1.00 0.00 C ATOM 369 O SER A 22 26.445 7.817 15.841 1.00 0.00 O ATOM 370 CB SER A 22 24.566 5.648 17.234 1.00 0.00 C ATOM 371 OG SER A 22 24.196 4.547 16.422 1.00 0.00 O ATOM 0 H SER A 22 22.669 6.003 15.637 1.00 0.00 H new ATOM 0 HA SER A 22 24.314 7.780 17.247 1.00 0.00 H new ATOM 0 HB2 SER A 22 25.622 5.575 17.493 1.00 0.00 H new ATOM 0 HB3 SER A 22 24.006 5.619 18.169 1.00 0.00 H new ATOM 0 HG SER A 22 23.227 4.409 16.480 1.00 0.00 H new ATOM 377 N GLN A 23 25.162 6.919 14.236 1.00 0.00 N ATOM 378 CA GLN A 23 26.131 7.165 13.172 1.00 0.00 C ATOM 379 C GLN A 23 26.336 8.663 12.969 1.00 0.00 C ATOM 380 O GLN A 23 27.408 9.104 12.562 1.00 0.00 O ATOM 381 CB GLN A 23 25.663 6.508 11.872 1.00 0.00 C ATOM 382 CG GLN A 23 26.694 6.544 10.756 1.00 0.00 C ATOM 383 CD GLN A 23 26.234 5.817 9.507 1.00 0.00 C ATOM 384 OE1 GLN A 23 27.043 5.264 8.763 1.00 0.00 O ATOM 385 NE2 GLN A 23 24.937 5.819 9.259 1.00 0.00 N ATOM 0 H GLN A 23 24.303 6.464 13.926 1.00 0.00 H new ATOM 0 HA GLN A 23 27.086 6.726 13.462 1.00 0.00 H new ATOM 0 HB2 GLN A 23 25.399 5.470 12.076 1.00 0.00 H new ATOM 0 HB3 GLN A 23 24.756 7.007 11.531 1.00 0.00 H new ATOM 0 HG2 GLN A 23 26.916 7.581 10.506 1.00 0.00 H new ATOM 0 HG3 GLN A 23 27.622 6.096 11.111 1.00 0.00 H new ATOM 0 HE21 GLN A 23 24.296 6.288 9.899 1.00 0.00 H new ATOM 0 HE22 GLN A 23 24.576 5.351 8.427 1.00 0.00 H new ATOM 394 N GLY A 24 25.307 9.443 13.277 1.00 0.00 N ATOM 395 CA GLY A 24 25.420 10.889 13.193 1.00 0.00 C ATOM 396 C GLY A 24 26.193 11.478 14.364 1.00 0.00 C ATOM 397 O GLY A 24 26.346 12.697 14.473 1.00 0.00 O ATOM 0 H GLY A 24 24.396 9.101 13.583 1.00 0.00 H new ATOM 0 HA2 GLY A 24 25.916 11.159 12.261 1.00 0.00 H new ATOM 0 HA3 GLY A 24 24.423 11.328 13.162 1.00 0.00 H new ATOM 401 N GLU A 25 26.668 10.602 15.242 1.00 0.00 N ATOM 402 CA GLU A 25 27.447 11.004 16.406 1.00 0.00 C ATOM 403 C GLU A 25 28.840 10.378 16.350 1.00 0.00 C ATOM 404 O GLU A 25 29.824 10.963 16.810 1.00 0.00 O ATOM 405 CB GLU A 25 26.724 10.569 17.685 1.00 0.00 C ATOM 406 CG GLU A 25 27.418 11.004 18.960 1.00 0.00 C ATOM 407 CD GLU A 25 26.689 10.545 20.205 1.00 0.00 C ATOM 408 OE1 GLU A 25 25.626 11.117 20.518 1.00 0.00 O ATOM 409 OE2 GLU A 25 27.189 9.625 20.888 1.00 0.00 O ATOM 0 H GLU A 25 26.524 9.595 15.167 1.00 0.00 H new ATOM 0 HA GLU A 25 27.553 12.089 16.407 1.00 0.00 H new ATOM 0 HB2 GLU A 25 25.713 10.976 17.676 1.00 0.00 H new ATOM 0 HB3 GLU A 25 26.630 9.483 17.686 1.00 0.00 H new ATOM 0 HG2 GLU A 25 28.433 10.607 18.971 1.00 0.00 H new ATOM 0 HG3 GLU A 25 27.501 12.091 18.972 1.00 0.00 H new ATOM 416 N TYR A 26 28.916 9.188 15.772 1.00 0.00 N ATOM 417 CA TYR A 26 30.169 8.456 15.668 1.00 0.00 C ATOM 418 C TYR A 26 30.950 8.859 14.421 1.00 0.00 C ATOM 419 O TYR A 26 30.609 9.826 13.736 1.00 0.00 O ATOM 420 CB TYR A 26 29.901 6.950 15.635 1.00 0.00 C ATOM 421 CG TYR A 26 29.684 6.327 16.997 1.00 0.00 C ATOM 422 CD1 TYR A 26 28.539 6.590 17.737 1.00 0.00 C ATOM 423 CD2 TYR A 26 30.628 5.465 17.536 1.00 0.00 C ATOM 424 CE1 TYR A 26 28.340 6.008 18.975 1.00 0.00 C ATOM 425 CE2 TYR A 26 30.436 4.879 18.773 1.00 0.00 C ATOM 426 CZ TYR A 26 29.293 5.156 19.490 1.00 0.00 C ATOM 427 OH TYR A 26 29.105 4.577 20.727 1.00 0.00 O ATOM 0 H TYR A 26 28.115 8.705 15.364 1.00 0.00 H new ATOM 0 HA TYR A 26 30.768 8.704 16.544 1.00 0.00 H new ATOM 0 HB2 TYR A 26 29.022 6.762 15.018 1.00 0.00 H new ATOM 0 HB3 TYR A 26 30.742 6.453 15.151 1.00 0.00 H new ATOM 0 HD1 TYR A 26 27.792 7.260 17.339 1.00 0.00 H new ATOM 0 HD2 TYR A 26 31.528 5.248 16.980 1.00 0.00 H new ATOM 0 HE1 TYR A 26 27.442 6.220 19.536 1.00 0.00 H new ATOM 0 HE2 TYR A 26 31.179 4.207 19.176 1.00 0.00 H new ATOM 0 HH TYR A 26 29.871 4.003 20.939 1.00 0.00 H new ATOM 437 N ASP A 27 32.005 8.108 14.146 1.00 0.00 N ATOM 438 CA ASP A 27 32.822 8.321 12.959 1.00 0.00 C ATOM 439 C ASP A 27 32.705 7.138 12.011 1.00 0.00 C ATOM 440 O ASP A 27 32.307 7.286 10.856 1.00 0.00 O ATOM 441 CB ASP A 27 34.288 8.519 13.349 1.00 0.00 C ATOM 442 CG ASP A 27 35.221 8.454 12.152 1.00 0.00 C ATOM 443 OD1 ASP A 27 35.475 9.507 11.533 1.00 0.00 O ATOM 444 OD2 ASP A 27 35.707 7.347 11.829 1.00 0.00 O ATOM 0 H ASP A 27 32.319 7.337 14.735 1.00 0.00 H new ATOM 0 HA ASP A 27 32.461 9.218 12.456 1.00 0.00 H new ATOM 0 HB2 ASP A 27 34.402 9.484 13.843 1.00 0.00 H new ATOM 0 HB3 ASP A 27 34.575 7.755 14.072 1.00 0.00 H new ATOM 449 N SER A 28 33.053 5.961 12.513 1.00 0.00 N ATOM 450 CA SER A 28 33.062 4.760 11.701 1.00 0.00 C ATOM 451 C SER A 28 31.746 3.999 11.829 1.00 0.00 C ATOM 452 O SER A 28 31.230 3.816 12.930 1.00 0.00 O ATOM 453 CB SER A 28 34.230 3.870 12.113 1.00 0.00 C ATOM 454 OG SER A 28 35.458 4.578 12.031 1.00 0.00 O ATOM 0 H SER A 28 33.333 5.816 13.483 1.00 0.00 H new ATOM 0 HA SER A 28 33.180 5.050 10.657 1.00 0.00 H new ATOM 0 HB2 SER A 28 34.079 3.512 13.132 1.00 0.00 H new ATOM 0 HB3 SER A 28 34.268 2.991 11.469 1.00 0.00 H new ATOM 0 HG SER A 28 35.278 5.528 11.870 1.00 0.00 H new ATOM 460 N GLN A 29 31.225 3.544 10.696 1.00 0.00 N ATOM 461 CA GLN A 29 29.957 2.822 10.655 1.00 0.00 C ATOM 462 C GLN A 29 30.073 1.461 11.342 1.00 0.00 C ATOM 463 O GLN A 29 29.123 0.978 11.952 1.00 0.00 O ATOM 464 CB GLN A 29 29.516 2.642 9.201 1.00 0.00 C ATOM 465 CG GLN A 29 28.116 2.079 9.047 1.00 0.00 C ATOM 466 CD GLN A 29 27.696 1.981 7.596 1.00 0.00 C ATOM 467 OE1 GLN A 29 27.891 0.957 6.943 1.00 0.00 O ATOM 468 NE2 GLN A 29 27.134 3.057 7.073 1.00 0.00 N ATOM 0 H GLN A 29 31.666 3.664 9.784 1.00 0.00 H new ATOM 0 HA GLN A 29 29.210 3.406 11.193 1.00 0.00 H new ATOM 0 HB2 GLN A 29 29.567 3.606 8.695 1.00 0.00 H new ATOM 0 HB3 GLN A 29 30.220 1.980 8.698 1.00 0.00 H new ATOM 0 HG2 GLN A 29 28.071 1.090 9.504 1.00 0.00 H new ATOM 0 HG3 GLN A 29 27.410 2.711 9.586 1.00 0.00 H new ATOM 0 HE21 GLN A 29 26.989 3.887 7.648 1.00 0.00 H new ATOM 0 HE22 GLN A 29 26.845 3.057 6.095 1.00 0.00 H new ATOM 477 N TRP A 30 31.242 0.845 11.252 1.00 0.00 N ATOM 478 CA TRP A 30 31.459 -0.444 11.896 1.00 0.00 C ATOM 479 C TRP A 30 31.546 -0.300 13.408 1.00 0.00 C ATOM 480 O TRP A 30 31.290 -1.252 14.145 1.00 0.00 O ATOM 481 CB TRP A 30 32.711 -1.121 11.342 1.00 0.00 C ATOM 482 CG TRP A 30 32.459 -1.801 10.034 1.00 0.00 C ATOM 483 CD1 TRP A 30 32.879 -1.402 8.799 1.00 0.00 C ATOM 484 CD2 TRP A 30 31.706 -3.001 9.831 1.00 0.00 C ATOM 485 NE1 TRP A 30 32.438 -2.286 7.844 1.00 0.00 N ATOM 486 CE2 TRP A 30 31.715 -3.275 8.454 1.00 0.00 C ATOM 487 CE3 TRP A 30 31.025 -3.869 10.687 1.00 0.00 C ATOM 488 CZ2 TRP A 30 31.072 -4.384 7.911 1.00 0.00 C ATOM 489 CZ3 TRP A 30 30.386 -4.970 10.149 1.00 0.00 C ATOM 490 CH2 TRP A 30 30.412 -5.218 8.772 1.00 0.00 C ATOM 0 H TRP A 30 32.048 1.211 10.745 1.00 0.00 H new ATOM 0 HA TRP A 30 30.600 -1.077 11.673 1.00 0.00 H new ATOM 0 HB2 TRP A 30 33.498 -0.377 11.216 1.00 0.00 H new ATOM 0 HB3 TRP A 30 33.076 -1.852 12.064 1.00 0.00 H new ATOM 0 HD1 TRP A 30 33.471 -0.521 8.601 1.00 0.00 H new ATOM 0 HE1 TRP A 30 32.620 -2.216 6.843 1.00 0.00 H new ATOM 0 HE3 TRP A 30 30.998 -3.683 11.751 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 31.093 -4.579 6.849 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 29.858 -5.650 10.802 1.00 0.00 H new ATOM 0 HH2 TRP A 30 29.901 -6.085 8.381 1.00 0.00 H new ATOM 501 N ALA A 31 31.876 0.901 13.866 1.00 0.00 N ATOM 502 CA ALA A 31 31.962 1.173 15.292 1.00 0.00 C ATOM 503 C ALA A 31 30.580 1.105 15.932 1.00 0.00 C ATOM 504 O ALA A 31 30.438 0.711 17.091 1.00 0.00 O ATOM 505 CB ALA A 31 32.600 2.532 15.540 1.00 0.00 C ATOM 0 H ALA A 31 32.088 1.701 13.270 1.00 0.00 H new ATOM 0 HA ALA A 31 32.592 0.411 15.750 1.00 0.00 H new ATOM 0 HB1 ALA A 31 32.656 2.718 16.613 1.00 0.00 H new ATOM 0 HB2 ALA A 31 33.604 2.545 15.117 1.00 0.00 H new ATOM 0 HB3 ALA A 31 31.998 3.308 15.068 1.00 0.00 H new ATOM 511 N THR A 32 29.558 1.480 15.169 1.00 0.00 N ATOM 512 CA THR A 32 28.191 1.410 15.653 1.00 0.00 C ATOM 513 C THR A 32 27.616 0.011 15.457 1.00 0.00 C ATOM 514 O THR A 32 26.976 -0.532 16.354 1.00 0.00 O ATOM 515 CB THR A 32 27.295 2.452 14.957 1.00 0.00 C ATOM 516 OG1 THR A 32 27.621 2.526 13.565 1.00 0.00 O ATOM 517 CG2 THR A 32 27.460 3.821 15.595 1.00 0.00 C ATOM 0 H THR A 32 29.654 1.834 14.217 1.00 0.00 H new ATOM 0 HA THR A 32 28.211 1.635 16.719 1.00 0.00 H new ATOM 0 HB THR A 32 26.257 2.140 15.071 1.00 0.00 H new ATOM 0 HG1 THR A 32 27.995 1.669 13.271 1.00 0.00 H new ATOM 0 HG21 THR A 32 26.817 4.539 15.086 1.00 0.00 H new ATOM 0 HG22 THR A 32 27.182 3.768 16.648 1.00 0.00 H new ATOM 0 HG23 THR A 32 28.499 4.139 15.509 1.00 0.00 H new ATOM 525 N ILE A 33 27.872 -0.581 14.293 1.00 0.00 N ATOM 526 CA ILE A 33 27.372 -1.920 13.983 1.00 0.00 C ATOM 527 C ILE A 33 27.846 -2.948 15.013 1.00 0.00 C ATOM 528 O ILE A 33 27.039 -3.688 15.578 1.00 0.00 O ATOM 529 CB ILE A 33 27.796 -2.377 12.564 1.00 0.00 C ATOM 530 CG1 ILE A 33 27.146 -1.485 11.503 1.00 0.00 C ATOM 531 CG2 ILE A 33 27.420 -3.839 12.332 1.00 0.00 C ATOM 532 CD1 ILE A 33 27.590 -1.798 10.088 1.00 0.00 C ATOM 0 H ILE A 33 28.423 -0.155 13.548 1.00 0.00 H new ATOM 0 HA ILE A 33 26.284 -1.860 14.019 1.00 0.00 H new ATOM 0 HB ILE A 33 28.879 -2.286 12.483 1.00 0.00 H new ATOM 0 HG12 ILE A 33 26.063 -1.591 11.566 1.00 0.00 H new ATOM 0 HG13 ILE A 33 27.378 -0.443 11.725 1.00 0.00 H new ATOM 0 HG21 ILE A 33 27.727 -4.139 11.330 1.00 0.00 H new ATOM 0 HG22 ILE A 33 27.923 -4.465 13.068 1.00 0.00 H new ATOM 0 HG23 ILE A 33 26.341 -3.957 12.432 1.00 0.00 H new ATOM 0 HD11 ILE A 33 27.088 -1.126 9.392 1.00 0.00 H new ATOM 0 HD12 ILE A 33 28.669 -1.664 10.007 1.00 0.00 H new ATOM 0 HD13 ILE A 33 27.333 -2.829 9.846 1.00 0.00 H new ATOM 544 N CYS A 34 29.146 -2.969 15.279 1.00 0.00 N ATOM 545 CA CYS A 34 29.724 -3.965 16.175 1.00 0.00 C ATOM 546 C CYS A 34 29.367 -3.694 17.640 1.00 0.00 C ATOM 547 O CYS A 34 29.584 -4.543 18.504 1.00 0.00 O ATOM 548 CB CYS A 34 31.243 -4.003 16.005 1.00 0.00 C ATOM 549 SG CYS A 34 31.787 -4.370 14.320 1.00 0.00 S ATOM 0 H CYS A 34 29.819 -2.310 14.889 1.00 0.00 H new ATOM 0 HA CYS A 34 29.301 -4.933 15.907 1.00 0.00 H new ATOM 0 HB2 CYS A 34 31.656 -3.041 16.307 1.00 0.00 H new ATOM 0 HB3 CYS A 34 31.655 -4.753 16.680 1.00 0.00 H new ATOM 0 HG CYS A 34 31.813 -3.273 13.624 1.00 0.00 H new ATOM 555 N SER A 35 28.829 -2.513 17.920 1.00 0.00 N ATOM 556 CA SER A 35 28.449 -2.161 19.281 1.00 0.00 C ATOM 557 C SER A 35 26.952 -2.375 19.503 1.00 0.00 C ATOM 558 O SER A 35 26.539 -2.918 20.528 1.00 0.00 O ATOM 559 CB SER A 35 28.829 -0.705 19.576 1.00 0.00 C ATOM 560 OG SER A 35 28.570 -0.364 20.928 1.00 0.00 O ATOM 0 H SER A 35 28.647 -1.787 17.227 1.00 0.00 H new ATOM 0 HA SER A 35 28.990 -2.813 19.967 1.00 0.00 H new ATOM 0 HB2 SER A 35 29.886 -0.552 19.357 1.00 0.00 H new ATOM 0 HB3 SER A 35 28.268 -0.041 18.918 1.00 0.00 H new ATOM 0 HG SER A 35 28.824 0.569 21.084 1.00 0.00 H new ATOM 566 N ILE A 36 26.149 -1.970 18.530 1.00 0.00 N ATOM 567 CA ILE A 36 24.697 -2.017 18.660 1.00 0.00 C ATOM 568 C ILE A 36 24.157 -3.445 18.561 1.00 0.00 C ATOM 569 O ILE A 36 23.240 -3.813 19.296 1.00 0.00 O ATOM 570 CB ILE A 36 24.020 -1.124 17.596 1.00 0.00 C ATOM 571 CG1 ILE A 36 24.396 0.341 17.831 1.00 0.00 C ATOM 572 CG2 ILE A 36 22.508 -1.296 17.611 1.00 0.00 C ATOM 573 CD1 ILE A 36 23.839 1.290 16.791 1.00 0.00 C ATOM 0 H ILE A 36 26.479 -1.603 17.637 1.00 0.00 H new ATOM 0 HA ILE A 36 24.456 -1.636 19.652 1.00 0.00 H new ATOM 0 HB ILE A 36 24.377 -1.431 16.613 1.00 0.00 H new ATOM 0 HG12 ILE A 36 24.038 0.645 18.815 1.00 0.00 H new ATOM 0 HG13 ILE A 36 25.482 0.430 17.845 1.00 0.00 H new ATOM 0 HG21 ILE A 36 22.061 -0.655 16.851 1.00 0.00 H new ATOM 0 HG22 ILE A 36 22.258 -2.336 17.401 1.00 0.00 H new ATOM 0 HG23 ILE A 36 22.120 -1.021 18.592 1.00 0.00 H new ATOM 0 HD11 ILE A 36 24.148 2.309 17.025 1.00 0.00 H new ATOM 0 HD12 ILE A 36 24.217 1.014 15.807 1.00 0.00 H new ATOM 0 HD13 ILE A 36 22.751 1.232 16.791 1.00 0.00 H new ATOM 585 N ALA A 37 24.736 -4.250 17.675 1.00 0.00 N ATOM 586 CA ALA A 37 24.261 -5.618 17.459 1.00 0.00 C ATOM 587 C ALA A 37 24.252 -6.447 18.755 1.00 0.00 C ATOM 588 O ALA A 37 23.219 -7.026 19.102 1.00 0.00 O ATOM 589 CB ALA A 37 25.067 -6.311 16.367 1.00 0.00 C ATOM 0 H ALA A 37 25.532 -3.983 17.096 1.00 0.00 H new ATOM 0 HA ALA A 37 23.226 -5.546 17.125 1.00 0.00 H new ATOM 0 HB1 ALA A 37 24.693 -7.325 16.227 1.00 0.00 H new ATOM 0 HB2 ALA A 37 24.968 -5.756 15.434 1.00 0.00 H new ATOM 0 HB3 ALA A 37 26.117 -6.348 16.658 1.00 0.00 H new ATOM 595 N PRO A 38 25.376 -6.520 19.509 1.00 0.00 N ATOM 596 CA PRO A 38 25.417 -7.275 20.769 1.00 0.00 C ATOM 597 C PRO A 38 24.554 -6.637 21.852 1.00 0.00 C ATOM 598 O PRO A 38 24.174 -7.291 22.824 1.00 0.00 O ATOM 599 CB PRO A 38 26.897 -7.247 21.179 1.00 0.00 C ATOM 600 CG PRO A 38 27.632 -6.800 19.962 1.00 0.00 C ATOM 601 CD PRO A 38 26.682 -5.915 19.212 1.00 0.00 C ATOM 0 HA PRO A 38 25.025 -8.284 20.642 1.00 0.00 H new ATOM 0 HB2 PRO A 38 27.062 -6.563 22.012 1.00 0.00 H new ATOM 0 HB3 PRO A 38 27.234 -8.231 21.503 1.00 0.00 H new ATOM 0 HG2 PRO A 38 28.540 -6.260 20.230 1.00 0.00 H new ATOM 0 HG3 PRO A 38 27.935 -7.652 19.354 1.00 0.00 H new ATOM 0 HD2 PRO A 38 26.737 -4.881 19.553 1.00 0.00 H new ATOM 0 HD3 PRO A 38 26.892 -5.909 18.142 1.00 0.00 H new ATOM 609 N LYS A 39 24.250 -5.357 21.675 1.00 0.00 N ATOM 610 CA LYS A 39 23.399 -4.634 22.607 1.00 0.00 C ATOM 611 C LYS A 39 21.941 -5.032 22.387 1.00 0.00 C ATOM 612 O LYS A 39 21.164 -5.139 23.339 1.00 0.00 O ATOM 613 CB LYS A 39 23.592 -3.124 22.426 1.00 0.00 C ATOM 614 CG LYS A 39 22.860 -2.273 23.452 1.00 0.00 C ATOM 615 CD LYS A 39 23.261 -0.809 23.343 1.00 0.00 C ATOM 616 CE LYS A 39 22.561 0.055 24.385 1.00 0.00 C ATOM 617 NZ LYS A 39 21.114 0.228 24.093 1.00 0.00 N ATOM 0 H LYS A 39 24.583 -4.797 20.890 1.00 0.00 H new ATOM 0 HA LYS A 39 23.675 -4.891 23.630 1.00 0.00 H new ATOM 0 HB2 LYS A 39 24.657 -2.897 22.476 1.00 0.00 H new ATOM 0 HB3 LYS A 39 23.253 -2.843 21.429 1.00 0.00 H new ATOM 0 HG2 LYS A 39 21.784 -2.369 23.307 1.00 0.00 H new ATOM 0 HG3 LYS A 39 23.080 -2.639 24.455 1.00 0.00 H new ATOM 0 HD2 LYS A 39 24.341 -0.719 23.464 1.00 0.00 H new ATOM 0 HD3 LYS A 39 23.020 -0.441 22.346 1.00 0.00 H new ATOM 0 HE2 LYS A 39 22.679 -0.399 25.369 1.00 0.00 H new ATOM 0 HE3 LYS A 39 23.041 1.033 24.425 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 20.684 0.836 24.819 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 20.999 0.669 23.158 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 20.646 -0.700 24.097 1.00 0.00 H new ATOM 631 N ILE A 40 21.586 -5.270 21.127 1.00 0.00 N ATOM 632 CA ILE A 40 20.251 -5.745 20.780 1.00 0.00 C ATOM 633 C ILE A 40 20.106 -7.218 21.144 1.00 0.00 C ATOM 634 O ILE A 40 19.179 -7.611 21.853 1.00 0.00 O ATOM 635 CB ILE A 40 19.954 -5.570 19.274 1.00 0.00 C ATOM 636 CG1 ILE A 40 20.076 -4.100 18.868 1.00 0.00 C ATOM 637 CG2 ILE A 40 18.565 -6.101 18.939 1.00 0.00 C ATOM 638 CD1 ILE A 40 19.891 -3.864 17.384 1.00 0.00 C ATOM 0 H ILE A 40 22.207 -5.141 20.328 1.00 0.00 H new ATOM 0 HA ILE A 40 19.538 -5.146 21.346 1.00 0.00 H new ATOM 0 HB ILE A 40 20.689 -6.144 18.711 1.00 0.00 H new ATOM 0 HG12 ILE A 40 19.335 -3.518 19.415 1.00 0.00 H new ATOM 0 HG13 ILE A 40 21.056 -3.729 19.167 1.00 0.00 H new ATOM 0 HG21 ILE A 40 18.372 -5.970 17.874 1.00 0.00 H new ATOM 0 HG22 ILE A 40 18.510 -7.160 19.190 1.00 0.00 H new ATOM 0 HG23 ILE A 40 17.818 -5.553 19.513 1.00 0.00 H new ATOM 0 HD11 ILE A 40 19.991 -2.800 17.170 1.00 0.00 H new ATOM 0 HD12 ILE A 40 20.649 -4.418 16.830 1.00 0.00 H new ATOM 0 HD13 ILE A 40 18.900 -4.204 17.082 1.00 0.00 H new ATOM 650 N GLY A 41 21.041 -8.024 20.662 1.00 0.00 N ATOM 651 CA GLY A 41 21.010 -9.444 20.939 1.00 0.00 C ATOM 652 C GLY A 41 21.324 -10.279 19.716 1.00 0.00 C ATOM 653 O GLY A 41 20.663 -11.283 19.451 1.00 0.00 O ATOM 0 H GLY A 41 21.822 -7.718 20.082 1.00 0.00 H new ATOM 0 HA2 GLY A 41 21.728 -9.673 21.726 1.00 0.00 H new ATOM 0 HA3 GLY A 41 20.025 -9.716 21.318 1.00 0.00 H new ATOM 657 N CYS A 42 22.327 -9.856 18.962 1.00 0.00 N ATOM 658 CA CYS A 42 22.773 -10.594 17.793 1.00 0.00 C ATOM 659 C CYS A 42 24.238 -10.296 17.519 1.00 0.00 C ATOM 660 O CYS A 42 24.834 -9.438 18.171 1.00 0.00 O ATOM 661 CB CYS A 42 21.921 -10.232 16.575 1.00 0.00 C ATOM 662 SG CYS A 42 21.843 -8.462 16.225 1.00 0.00 S ATOM 0 H CYS A 42 22.850 -8.999 19.142 1.00 0.00 H new ATOM 0 HA CYS A 42 22.660 -11.660 17.988 1.00 0.00 H new ATOM 0 HB2 CYS A 42 22.320 -10.746 15.701 1.00 0.00 H new ATOM 0 HB3 CYS A 42 20.909 -10.605 16.730 1.00 0.00 H new ATOM 0 HG CYS A 42 20.749 -8.196 15.575 1.00 0.00 H new ATOM 668 N THR A 43 24.821 -11.006 16.573 1.00 0.00 N ATOM 669 CA THR A 43 26.195 -10.760 16.188 1.00 0.00 C ATOM 670 C THR A 43 26.258 -9.677 15.106 1.00 0.00 C ATOM 671 O THR A 43 25.316 -9.523 14.324 1.00 0.00 O ATOM 672 CB THR A 43 26.868 -12.063 15.720 1.00 0.00 C ATOM 673 OG1 THR A 43 25.909 -12.893 15.051 1.00 0.00 O ATOM 674 CG2 THR A 43 27.458 -12.817 16.901 1.00 0.00 C ATOM 0 H THR A 43 24.364 -11.758 16.057 1.00 0.00 H new ATOM 0 HA THR A 43 26.745 -10.399 17.057 1.00 0.00 H new ATOM 0 HB THR A 43 27.673 -11.807 15.031 1.00 0.00 H new ATOM 0 HG1 THR A 43 25.704 -12.512 14.172 1.00 0.00 H new ATOM 0 HG21 THR A 43 27.929 -13.735 16.548 1.00 0.00 H new ATOM 0 HG22 THR A 43 28.203 -12.194 17.395 1.00 0.00 H new ATOM 0 HG23 THR A 43 26.666 -13.064 17.607 1.00 0.00 H new ATOM 682 N PRO A 44 27.358 -8.902 15.068 1.00 0.00 N ATOM 683 CA PRO A 44 27.492 -7.714 14.205 1.00 0.00 C ATOM 684 C PRO A 44 27.127 -7.943 12.735 1.00 0.00 C ATOM 685 O PRO A 44 26.545 -7.064 12.096 1.00 0.00 O ATOM 686 CB PRO A 44 28.976 -7.331 14.328 1.00 0.00 C ATOM 687 CG PRO A 44 29.633 -8.464 15.047 1.00 0.00 C ATOM 688 CD PRO A 44 28.567 -9.111 15.876 1.00 0.00 C ATOM 0 HA PRO A 44 26.795 -6.940 14.527 1.00 0.00 H new ATOM 0 HB2 PRO A 44 29.423 -7.180 13.345 1.00 0.00 H new ATOM 0 HB3 PRO A 44 29.094 -6.398 14.879 1.00 0.00 H new ATOM 0 HG2 PRO A 44 30.062 -9.175 14.341 1.00 0.00 H new ATOM 0 HG3 PRO A 44 30.449 -8.105 15.674 1.00 0.00 H new ATOM 0 HD2 PRO A 44 28.767 -10.170 16.038 1.00 0.00 H new ATOM 0 HD3 PRO A 44 28.482 -8.648 16.859 1.00 0.00 H new ATOM 696 N GLU A 45 27.447 -9.115 12.196 1.00 0.00 N ATOM 697 CA GLU A 45 27.237 -9.362 10.772 1.00 0.00 C ATOM 698 C GLU A 45 25.746 -9.434 10.440 1.00 0.00 C ATOM 699 O GLU A 45 25.336 -9.111 9.325 1.00 0.00 O ATOM 700 CB GLU A 45 27.962 -10.637 10.302 1.00 0.00 C ATOM 701 CG GLU A 45 27.251 -11.950 10.619 1.00 0.00 C ATOM 702 CD GLU A 45 27.142 -12.228 12.100 1.00 0.00 C ATOM 703 OE1 GLU A 45 28.114 -12.749 12.681 1.00 0.00 O ATOM 704 OE2 GLU A 45 26.087 -11.927 12.689 1.00 0.00 O ATOM 0 H GLU A 45 27.847 -9.898 12.713 1.00 0.00 H new ATOM 0 HA GLU A 45 27.668 -8.519 10.231 1.00 0.00 H new ATOM 0 HB2 GLU A 45 28.109 -10.574 9.224 1.00 0.00 H new ATOM 0 HB3 GLU A 45 28.952 -10.660 10.758 1.00 0.00 H new ATOM 0 HG2 GLU A 45 26.251 -11.927 10.186 1.00 0.00 H new ATOM 0 HG3 GLU A 45 27.787 -12.770 10.141 1.00 0.00 H new ATOM 711 N THR A 46 24.941 -9.836 11.416 1.00 0.00 N ATOM 712 CA THR A 46 23.501 -9.922 11.231 1.00 0.00 C ATOM 713 C THR A 46 22.894 -8.522 11.135 1.00 0.00 C ATOM 714 O THR A 46 21.958 -8.284 10.368 1.00 0.00 O ATOM 715 CB THR A 46 22.839 -10.701 12.388 1.00 0.00 C ATOM 716 OG1 THR A 46 23.467 -11.983 12.539 1.00 0.00 O ATOM 717 CG2 THR A 46 21.349 -10.896 12.142 1.00 0.00 C ATOM 0 H THR A 46 25.264 -10.108 12.345 1.00 0.00 H new ATOM 0 HA THR A 46 23.313 -10.459 10.301 1.00 0.00 H new ATOM 0 HB THR A 46 22.966 -10.117 13.299 1.00 0.00 H new ATOM 0 HG1 THR A 46 24.365 -11.865 12.913 1.00 0.00 H new ATOM 0 HG21 THR A 46 20.912 -11.448 12.974 1.00 0.00 H new ATOM 0 HG22 THR A 46 20.864 -9.924 12.057 1.00 0.00 H new ATOM 0 HG23 THR A 46 21.203 -11.456 11.219 1.00 0.00 H new ATOM 725 N LEU A 47 23.453 -7.590 11.900 1.00 0.00 N ATOM 726 CA LEU A 47 23.008 -6.205 11.861 1.00 0.00 C ATOM 727 C LEU A 47 23.288 -5.602 10.488 1.00 0.00 C ATOM 728 O LEU A 47 22.493 -4.815 9.973 1.00 0.00 O ATOM 729 CB LEU A 47 23.701 -5.389 12.957 1.00 0.00 C ATOM 730 CG LEU A 47 23.266 -3.924 13.060 1.00 0.00 C ATOM 731 CD1 LEU A 47 21.776 -3.824 13.332 1.00 0.00 C ATOM 732 CD2 LEU A 47 24.051 -3.214 14.148 1.00 0.00 C ATOM 0 H LEU A 47 24.215 -7.770 12.554 1.00 0.00 H new ATOM 0 HA LEU A 47 21.933 -6.178 12.041 1.00 0.00 H new ATOM 0 HB2 LEU A 47 23.519 -5.873 13.917 1.00 0.00 H new ATOM 0 HB3 LEU A 47 24.777 -5.420 12.784 1.00 0.00 H new ATOM 0 HG LEU A 47 23.474 -3.438 12.107 1.00 0.00 H new ATOM 0 HD11 LEU A 47 21.488 -2.775 13.401 1.00 0.00 H new ATOM 0 HD12 LEU A 47 21.225 -4.298 12.520 1.00 0.00 H new ATOM 0 HD13 LEU A 47 21.543 -4.327 14.271 1.00 0.00 H new ATOM 0 HD21 LEU A 47 23.730 -2.174 14.208 1.00 0.00 H new ATOM 0 HD22 LEU A 47 23.873 -3.705 15.105 1.00 0.00 H new ATOM 0 HD23 LEU A 47 25.115 -3.252 13.913 1.00 0.00 H new ATOM 744 N ARG A 48 24.419 -5.987 9.900 1.00 0.00 N ATOM 745 CA ARG A 48 24.775 -5.545 8.556 1.00 0.00 C ATOM 746 C ARG A 48 23.721 -5.999 7.549 1.00 0.00 C ATOM 747 O ARG A 48 23.344 -5.245 6.654 1.00 0.00 O ATOM 748 CB ARG A 48 26.151 -6.089 8.153 1.00 0.00 C ATOM 749 CG ARG A 48 26.625 -5.588 6.797 1.00 0.00 C ATOM 750 CD ARG A 48 27.950 -6.214 6.392 1.00 0.00 C ATOM 751 NE ARG A 48 28.450 -5.661 5.133 1.00 0.00 N ATOM 752 CZ ARG A 48 29.696 -5.820 4.690 1.00 0.00 C ATOM 753 NH1 ARG A 48 30.560 -6.558 5.374 1.00 0.00 N ATOM 754 NH2 ARG A 48 30.079 -5.254 3.552 1.00 0.00 N ATOM 0 H ARG A 48 25.104 -6.605 10.335 1.00 0.00 H new ATOM 0 HA ARG A 48 24.817 -4.456 8.557 1.00 0.00 H new ATOM 0 HB2 ARG A 48 26.881 -5.807 8.912 1.00 0.00 H new ATOM 0 HB3 ARG A 48 26.112 -7.178 8.136 1.00 0.00 H new ATOM 0 HG2 ARG A 48 25.871 -5.814 6.043 1.00 0.00 H new ATOM 0 HG3 ARG A 48 26.730 -4.504 6.827 1.00 0.00 H new ATOM 0 HD2 ARG A 48 28.686 -6.049 7.179 1.00 0.00 H new ATOM 0 HD3 ARG A 48 27.827 -7.292 6.292 1.00 0.00 H new ATOM 0 HE ARG A 48 27.804 -5.120 4.559 1.00 0.00 H new ATOM 0 HH11 ARG A 48 30.271 -7.007 6.243 1.00 0.00 H new ATOM 0 HH12 ARG A 48 31.513 -6.677 5.031 1.00 0.00 H new ATOM 0 HH21 ARG A 48 29.418 -4.695 3.013 1.00 0.00 H new ATOM 0 HH22 ARG A 48 31.034 -5.379 3.217 1.00 0.00 H new ATOM 768 N VAL A 49 23.240 -7.229 7.715 1.00 0.00 N ATOM 769 CA VAL A 49 22.204 -7.776 6.844 1.00 0.00 C ATOM 770 C VAL A 49 20.942 -6.918 6.904 1.00 0.00 C ATOM 771 O VAL A 49 20.310 -6.656 5.879 1.00 0.00 O ATOM 772 CB VAL A 49 21.850 -9.232 7.229 1.00 0.00 C ATOM 773 CG1 VAL A 49 20.777 -9.797 6.305 1.00 0.00 C ATOM 774 CG2 VAL A 49 23.091 -10.112 7.204 1.00 0.00 C ATOM 0 H VAL A 49 23.553 -7.867 8.447 1.00 0.00 H new ATOM 0 HA VAL A 49 22.600 -7.771 5.829 1.00 0.00 H new ATOM 0 HB VAL A 49 21.453 -9.223 8.244 1.00 0.00 H new ATOM 0 HG11 VAL A 49 20.547 -10.821 6.598 1.00 0.00 H new ATOM 0 HG12 VAL A 49 19.876 -9.188 6.378 1.00 0.00 H new ATOM 0 HG13 VAL A 49 21.140 -9.786 5.277 1.00 0.00 H new ATOM 0 HG21 VAL A 49 22.820 -11.132 7.478 1.00 0.00 H new ATOM 0 HG22 VAL A 49 23.520 -10.107 6.202 1.00 0.00 H new ATOM 0 HG23 VAL A 49 23.823 -9.728 7.914 1.00 0.00 H new ATOM 784 N TRP A 50 20.590 -6.471 8.106 1.00 0.00 N ATOM 785 CA TRP A 50 19.405 -5.642 8.293 1.00 0.00 C ATOM 786 C TRP A 50 19.581 -4.284 7.618 1.00 0.00 C ATOM 787 O TRP A 50 18.667 -3.786 6.956 1.00 0.00 O ATOM 788 CB TRP A 50 19.096 -5.465 9.783 1.00 0.00 C ATOM 789 CG TRP A 50 18.765 -6.752 10.478 1.00 0.00 C ATOM 790 CD1 TRP A 50 18.356 -7.917 9.892 1.00 0.00 C ATOM 791 CD2 TRP A 50 18.802 -7.005 11.888 1.00 0.00 C ATOM 792 NE1 TRP A 50 18.144 -8.878 10.849 1.00 0.00 N ATOM 793 CE2 TRP A 50 18.411 -8.343 12.083 1.00 0.00 C ATOM 794 CE3 TRP A 50 19.132 -6.233 13.003 1.00 0.00 C ATOM 795 CZ2 TRP A 50 18.339 -8.923 13.349 1.00 0.00 C ATOM 796 CZ3 TRP A 50 19.060 -6.809 14.258 1.00 0.00 C ATOM 797 CH2 TRP A 50 18.667 -8.143 14.421 1.00 0.00 C ATOM 0 H TRP A 50 21.107 -6.669 8.963 1.00 0.00 H new ATOM 0 HA TRP A 50 18.561 -6.149 7.826 1.00 0.00 H new ATOM 0 HB2 TRP A 50 19.955 -5.006 10.273 1.00 0.00 H new ATOM 0 HB3 TRP A 50 18.260 -4.775 9.894 1.00 0.00 H new ATOM 0 HD1 TRP A 50 18.219 -8.061 8.830 1.00 0.00 H new ATOM 0 HE1 TRP A 50 17.838 -9.835 10.671 1.00 0.00 H new ATOM 0 HE3 TRP A 50 19.438 -5.204 12.888 1.00 0.00 H new ATOM 0 HZ2 TRP A 50 18.035 -9.951 13.477 1.00 0.00 H new ATOM 0 HZ3 TRP A 50 19.311 -6.220 15.128 1.00 0.00 H new ATOM 0 HH2 TRP A 50 18.622 -8.564 15.415 1.00 0.00 H new ATOM 808 N VAL A 51 20.764 -3.693 7.771 1.00 0.00 N ATOM 809 CA VAL A 51 21.076 -2.428 7.111 1.00 0.00 C ATOM 810 C VAL A 51 21.015 -2.605 5.596 1.00 0.00 C ATOM 811 O VAL A 51 20.429 -1.786 4.885 1.00 0.00 O ATOM 812 CB VAL A 51 22.473 -1.903 7.513 1.00 0.00 C ATOM 813 CG1 VAL A 51 22.798 -0.601 6.788 1.00 0.00 C ATOM 814 CG2 VAL A 51 22.560 -1.716 9.021 1.00 0.00 C ATOM 0 H VAL A 51 21.520 -4.068 8.344 1.00 0.00 H new ATOM 0 HA VAL A 51 20.335 -1.696 7.431 1.00 0.00 H new ATOM 0 HB VAL A 51 23.213 -2.646 7.215 1.00 0.00 H new ATOM 0 HG11 VAL A 51 23.786 -0.254 7.089 1.00 0.00 H new ATOM 0 HG12 VAL A 51 22.786 -0.771 5.711 1.00 0.00 H new ATOM 0 HG13 VAL A 51 22.055 0.154 7.045 1.00 0.00 H new ATOM 0 HG21 VAL A 51 23.551 -1.346 9.285 1.00 0.00 H new ATOM 0 HG22 VAL A 51 21.806 -0.997 9.343 1.00 0.00 H new ATOM 0 HG23 VAL A 51 22.385 -2.671 9.517 1.00 0.00 H new ATOM 824 N ARG A 52 21.601 -3.706 5.128 1.00 0.00 N ATOM 825 CA ARG A 52 21.602 -4.067 3.712 1.00 0.00 C ATOM 826 C ARG A 52 20.180 -4.109 3.151 1.00 0.00 C ATOM 827 O ARG A 52 19.933 -3.682 2.022 1.00 0.00 O ATOM 828 CB ARG A 52 22.286 -5.430 3.536 1.00 0.00 C ATOM 829 CG ARG A 52 22.192 -6.012 2.138 1.00 0.00 C ATOM 830 CD ARG A 52 22.834 -7.387 2.080 1.00 0.00 C ATOM 831 NE ARG A 52 22.569 -8.065 0.818 1.00 0.00 N ATOM 832 CZ ARG A 52 22.643 -9.384 0.653 1.00 0.00 C ATOM 833 NH1 ARG A 52 23.029 -10.170 1.654 1.00 0.00 N ATOM 834 NH2 ARG A 52 22.341 -9.911 -0.524 1.00 0.00 N ATOM 0 H ARG A 52 22.090 -4.375 5.723 1.00 0.00 H new ATOM 0 HA ARG A 52 22.153 -3.307 3.158 1.00 0.00 H new ATOM 0 HB2 ARG A 52 23.338 -5.330 3.803 1.00 0.00 H new ATOM 0 HB3 ARG A 52 21.844 -6.136 4.239 1.00 0.00 H new ATOM 0 HG2 ARG A 52 21.146 -6.081 1.838 1.00 0.00 H new ATOM 0 HG3 ARG A 52 22.684 -5.346 1.429 1.00 0.00 H new ATOM 0 HD2 ARG A 52 23.911 -7.290 2.219 1.00 0.00 H new ATOM 0 HD3 ARG A 52 22.460 -7.996 2.903 1.00 0.00 H new ATOM 0 HE ARG A 52 22.311 -7.495 0.012 1.00 0.00 H new ATOM 0 HH11 ARG A 52 23.271 -9.763 2.557 1.00 0.00 H new ATOM 0 HH12 ARG A 52 23.083 -11.179 1.518 1.00 0.00 H new ATOM 0 HH21 ARG A 52 22.055 -9.307 -1.295 1.00 0.00 H new ATOM 0 HH22 ARG A 52 22.395 -10.920 -0.660 1.00 0.00 H new ATOM 848 N GLN A 53 19.249 -4.619 3.952 1.00 0.00 N ATOM 849 CA GLN A 53 17.846 -4.679 3.558 1.00 0.00 C ATOM 850 C GLN A 53 17.295 -3.278 3.327 1.00 0.00 C ATOM 851 O GLN A 53 16.666 -3.008 2.304 1.00 0.00 O ATOM 852 CB GLN A 53 17.017 -5.401 4.628 1.00 0.00 C ATOM 853 CG GLN A 53 17.324 -6.887 4.742 1.00 0.00 C ATOM 854 CD GLN A 53 16.626 -7.732 3.686 1.00 0.00 C ATOM 855 OE1 GLN A 53 16.335 -7.145 2.533 1.00 0.00 O flip ATOM 856 NE2 GLN A 53 16.335 -8.905 3.915 1.00 0.00 N flip ATOM 0 H GLN A 53 19.442 -4.997 4.879 1.00 0.00 H new ATOM 0 HA GLN A 53 17.778 -5.239 2.626 1.00 0.00 H new ATOM 0 HB2 GLN A 53 17.195 -4.927 5.593 1.00 0.00 H new ATOM 0 HB3 GLN A 53 15.958 -5.274 4.401 1.00 0.00 H new ATOM 0 HG2 GLN A 53 18.401 -7.035 4.661 1.00 0.00 H new ATOM 0 HG3 GLN A 53 17.027 -7.237 5.731 1.00 0.00 H new ATOM 0 HE21 GLN A 53 16.575 -9.324 4.814 1.00 0.00 H new ATOM 0 HE22 GLN A 53 15.854 -9.459 3.206 1.00 0.00 H new ATOM 865 N HIS A 54 17.570 -2.380 4.265 1.00 0.00 N ATOM 866 CA HIS A 54 17.050 -1.020 4.193 1.00 0.00 C ATOM 867 C HIS A 54 17.697 -0.249 3.043 1.00 0.00 C ATOM 868 O HIS A 54 17.101 0.678 2.492 1.00 0.00 O ATOM 869 CB HIS A 54 17.275 -0.288 5.518 1.00 0.00 C ATOM 870 CG HIS A 54 16.360 0.884 5.713 1.00 0.00 C ATOM 871 ND1 HIS A 54 16.785 2.197 5.704 1.00 0.00 N ATOM 872 CD2 HIS A 54 15.023 0.929 5.926 1.00 0.00 C ATOM 873 CE1 HIS A 54 15.748 2.993 5.904 1.00 0.00 C ATOM 874 NE2 HIS A 54 14.672 2.249 6.041 1.00 0.00 N ATOM 0 H HIS A 54 18.149 -2.568 5.083 1.00 0.00 H new ATOM 0 HA HIS A 54 15.978 -1.078 4.005 1.00 0.00 H new ATOM 0 HB2 HIS A 54 17.135 -0.989 6.341 1.00 0.00 H new ATOM 0 HB3 HIS A 54 18.308 0.056 5.564 1.00 0.00 H new ATOM 0 HD2 HIS A 54 14.357 0.082 5.993 1.00 0.00 H new ATOM 0 HE1 HIS A 54 15.779 4.072 5.947 1.00 0.00 H new ATOM 0 HE2 HIS A 54 13.728 2.598 6.206 1.00 0.00 H new ATOM 883 N GLU A 55 18.919 -0.630 2.686 1.00 0.00 N ATOM 884 CA GLU A 55 19.590 -0.043 1.532 1.00 0.00 C ATOM 885 C GLU A 55 18.879 -0.451 0.249 1.00 0.00 C ATOM 886 O GLU A 55 18.767 0.341 -0.688 1.00 0.00 O ATOM 887 CB GLU A 55 21.055 -0.470 1.471 1.00 0.00 C ATOM 888 CG GLU A 55 21.881 -0.011 2.660 1.00 0.00 C ATOM 889 CD GLU A 55 23.337 -0.391 2.523 1.00 0.00 C ATOM 890 OE1 GLU A 55 23.656 -1.592 2.640 1.00 0.00 O ATOM 891 OE2 GLU A 55 24.173 0.506 2.275 1.00 0.00 O ATOM 0 H GLU A 55 19.463 -1.340 3.177 1.00 0.00 H new ATOM 0 HA GLU A 55 19.553 1.041 1.636 1.00 0.00 H new ATOM 0 HB2 GLU A 55 21.104 -1.557 1.405 1.00 0.00 H new ATOM 0 HB3 GLU A 55 21.500 -0.075 0.558 1.00 0.00 H new ATOM 0 HG2 GLU A 55 21.798 1.071 2.762 1.00 0.00 H new ATOM 0 HG3 GLU A 55 21.477 -0.450 3.572 1.00 0.00 H new