USER MOD reduce.3.24.130724 H: found=0, std=0, add=323, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 324 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 29 LYS NZ :NH3+ 157:sc= 0.00969 (180deg=-0.035) USER MOD Set 1.2: A 32 ASN : amide:sc= -9.23! C(o=-9.9!,f=-21!) USER MOD Set 1.3: A 33 ASN : amide:sc= -0.721 X(o=-9.9,f=-10) USER MOD Single : A 10 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 TYR OH : rot -158:sc= 0.0355 USER MOD Single : A 25 HIS : no HE2:sc= -10.5! C(o=-10!,f=-7.2!) USER MOD Single : A 27 THR OG1 : rot 150:sc= -1.3 USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 GLN : amide:sc= -5.55! C(o=-5.6!,f=-5.2!) USER MOD ----------------------------------------------------------------- ATOM 129 N GLN A 10 5.304 -3.173 6.522 1.00 0.00 N ATOM 130 CA GLN A 10 5.063 -3.622 5.161 1.00 0.00 C ATOM 131 C GLN A 10 4.894 -2.421 4.228 1.00 0.00 C ATOM 132 O GLN A 10 5.205 -2.504 3.041 1.00 0.00 O ATOM 133 CB GLN A 10 3.843 -4.543 5.095 1.00 0.00 C ATOM 134 CG GLN A 10 3.607 -5.237 6.438 1.00 0.00 C ATOM 135 CD GLN A 10 2.800 -6.524 6.255 1.00 0.00 C ATOM 136 OE1 GLN A 10 3.329 -7.624 6.252 1.00 0.00 O ATOM 137 NE2 GLN A 10 1.494 -6.327 6.105 1.00 0.00 N ATOM 0 HA GLN A 10 5.929 -4.196 4.830 1.00 0.00 H new ATOM 0 HB2 GLN A 10 2.961 -3.965 4.820 1.00 0.00 H new ATOM 0 HB3 GLN A 10 3.989 -5.291 4.316 1.00 0.00 H new ATOM 0 HG2 GLN A 10 4.564 -5.467 6.906 1.00 0.00 H new ATOM 0 HG3 GLN A 10 3.077 -4.564 7.111 1.00 0.00 H new ATOM 0 HE21 GLN A 10 1.116 -5.380 6.117 1.00 0.00 H new ATOM 0 HE22 GLN A 10 0.869 -7.123 5.978 1.00 0.00 H new ATOM 146 N CYS A 11 4.401 -1.332 4.800 1.00 0.00 N ATOM 147 CA CYS A 11 4.187 -0.116 4.035 1.00 0.00 C ATOM 148 C CYS A 11 5.189 0.936 4.515 1.00 0.00 C ATOM 149 O CYS A 11 4.833 2.099 4.699 1.00 0.00 O ATOM 150 CB CYS A 11 2.743 0.378 4.149 1.00 0.00 C ATOM 151 SG CYS A 11 1.514 -0.926 4.522 1.00 0.00 S ATOM 0 H CYS A 11 4.144 -1.267 5.785 1.00 0.00 H new ATOM 0 HA CYS A 11 4.351 -0.316 2.976 1.00 0.00 H new ATOM 0 HB2 CYS A 11 2.694 1.138 4.929 1.00 0.00 H new ATOM 0 HB3 CYS A 11 2.465 0.863 3.213 1.00 0.00 H new ATOM 156 N ALA A 12 6.423 0.490 4.702 1.00 0.00 N ATOM 157 CA ALA A 12 7.479 1.379 5.157 1.00 0.00 C ATOM 158 C ALA A 12 8.533 1.515 4.057 1.00 0.00 C ATOM 159 O ALA A 12 9.720 1.300 4.299 1.00 0.00 O ATOM 160 CB ALA A 12 8.067 0.846 6.465 1.00 0.00 C ATOM 0 H ALA A 12 6.715 -0.475 4.547 1.00 0.00 H new ATOM 0 HA ALA A 12 7.083 2.374 5.360 1.00 0.00 H new ATOM 0 HB1 ALA A 12 8.859 1.513 6.806 1.00 0.00 H new ATOM 0 HB2 ALA A 12 7.284 0.795 7.222 1.00 0.00 H new ATOM 0 HB3 ALA A 12 8.477 -0.150 6.300 1.00 0.00 H new ATOM 166 N VAL A 13 8.062 1.872 2.871 1.00 0.00 N ATOM 167 CA VAL A 13 8.949 2.040 1.733 1.00 0.00 C ATOM 168 C VAL A 13 9.380 3.505 1.639 1.00 0.00 C ATOM 169 O VAL A 13 8.644 4.400 2.051 1.00 0.00 O ATOM 170 CB VAL A 13 8.269 1.535 0.459 1.00 0.00 C ATOM 171 CG1 VAL A 13 9.258 0.777 -0.428 1.00 0.00 C ATOM 172 CG2 VAL A 13 7.055 0.665 0.794 1.00 0.00 C ATOM 0 H VAL A 13 7.077 2.050 2.674 1.00 0.00 H new ATOM 0 HA VAL A 13 9.852 1.443 1.862 1.00 0.00 H new ATOM 0 HB VAL A 13 7.917 2.403 -0.099 1.00 0.00 H new ATOM 0 HG11 VAL A 13 8.748 0.429 -1.327 1.00 0.00 H new ATOM 0 HG12 VAL A 13 10.077 1.440 -0.709 1.00 0.00 H new ATOM 0 HG13 VAL A 13 9.655 -0.079 0.118 1.00 0.00 H new ATOM 0 HG21 VAL A 13 6.590 0.319 -0.129 1.00 0.00 H new ATOM 0 HG22 VAL A 13 7.375 -0.194 1.384 1.00 0.00 H new ATOM 0 HG23 VAL A 13 6.335 1.250 1.366 1.00 0.00 H new ATOM 182 N PRO A 14 10.603 3.710 1.080 1.00 0.00 N ATOM 183 CA PRO A 14 11.141 5.052 0.927 1.00 0.00 C ATOM 184 C PRO A 14 10.453 5.790 -0.223 1.00 0.00 C ATOM 185 O PRO A 14 10.790 6.935 -0.520 1.00 0.00 O ATOM 186 CB PRO A 14 12.631 4.855 0.700 1.00 0.00 C ATOM 187 CG PRO A 14 12.799 3.406 0.272 1.00 0.00 C ATOM 188 CD PRO A 14 11.503 2.675 0.581 1.00 0.00 C ATOM 0 HA PRO A 14 10.965 5.679 1.801 1.00 0.00 H new ATOM 0 HB2 PRO A 14 13.002 5.534 -0.067 1.00 0.00 H new ATOM 0 HB3 PRO A 14 13.195 5.062 1.609 1.00 0.00 H new ATOM 0 HG2 PRO A 14 13.026 3.346 -0.792 1.00 0.00 H new ATOM 0 HG3 PRO A 14 13.633 2.946 0.802 1.00 0.00 H new ATOM 0 HD2 PRO A 14 11.098 2.194 -0.309 1.00 0.00 H new ATOM 0 HD3 PRO A 14 11.657 1.893 1.324 1.00 0.00 H new ATOM 196 N ALA A 15 9.502 5.104 -0.839 1.00 0.00 N ATOM 197 CA ALA A 15 8.764 5.681 -1.950 1.00 0.00 C ATOM 198 C ALA A 15 9.510 5.395 -3.255 1.00 0.00 C ATOM 199 O ALA A 15 8.900 5.329 -4.321 1.00 0.00 O ATOM 200 CB ALA A 15 8.564 7.178 -1.708 1.00 0.00 C ATOM 0 H ALA A 15 9.225 4.154 -0.590 1.00 0.00 H new ATOM 0 HA ALA A 15 7.775 5.230 -2.030 1.00 0.00 H new ATOM 0 HB1 ALA A 15 8.010 7.611 -2.541 1.00 0.00 H new ATOM 0 HB2 ALA A 15 8.004 7.326 -0.785 1.00 0.00 H new ATOM 0 HB3 ALA A 15 9.535 7.666 -1.625 1.00 0.00 H new ATOM 206 N LYS A 16 10.819 5.233 -3.128 1.00 0.00 N ATOM 207 CA LYS A 16 11.654 4.956 -4.284 1.00 0.00 C ATOM 208 C LYS A 16 11.721 3.444 -4.509 1.00 0.00 C ATOM 209 O LYS A 16 12.477 2.972 -5.357 1.00 0.00 O ATOM 210 CB LYS A 16 13.025 5.616 -4.125 1.00 0.00 C ATOM 211 CG LYS A 16 13.786 5.020 -2.939 1.00 0.00 C ATOM 212 CD LYS A 16 14.745 3.920 -3.399 1.00 0.00 C ATOM 213 CE LYS A 16 16.025 4.520 -3.984 1.00 0.00 C ATOM 214 NZ LYS A 16 17.177 3.622 -3.740 1.00 0.00 N ATOM 0 H LYS A 16 11.322 5.288 -2.242 1.00 0.00 H new ATOM 0 HA LYS A 16 11.218 5.393 -5.182 1.00 0.00 H new ATOM 0 HB2 LYS A 16 13.605 5.482 -5.038 1.00 0.00 H new ATOM 0 HB3 LYS A 16 12.901 6.689 -3.980 1.00 0.00 H new ATOM 0 HG2 LYS A 16 14.345 5.805 -2.430 1.00 0.00 H new ATOM 0 HG3 LYS A 16 13.079 4.612 -2.217 1.00 0.00 H new ATOM 0 HD2 LYS A 16 14.993 3.273 -2.557 1.00 0.00 H new ATOM 0 HD3 LYS A 16 14.256 3.296 -4.147 1.00 0.00 H new ATOM 0 HE2 LYS A 16 15.902 4.681 -5.055 1.00 0.00 H new ATOM 0 HE3 LYS A 16 16.215 5.495 -3.535 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 18.038 4.044 -4.143 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 17.303 3.490 -2.716 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 17.000 2.701 -4.189 1.00 0.00 H new ATOM 228 N ASP A 17 10.921 2.727 -3.735 1.00 0.00 N ATOM 229 CA ASP A 17 10.880 1.278 -3.838 1.00 0.00 C ATOM 230 C ASP A 17 9.423 0.819 -3.933 1.00 0.00 C ATOM 231 O ASP A 17 9.114 -0.337 -3.646 1.00 0.00 O ATOM 232 CB ASP A 17 11.505 0.620 -2.607 1.00 0.00 C ATOM 233 CG ASP A 17 12.694 -0.297 -2.897 1.00 0.00 C ATOM 234 OD1 ASP A 17 12.542 -1.158 -3.791 1.00 0.00 O ATOM 235 OD2 ASP A 17 13.729 -0.117 -2.219 1.00 0.00 O ATOM 0 H ASP A 17 10.295 3.122 -3.033 1.00 0.00 H new ATOM 0 HA ASP A 17 11.442 0.987 -4.726 1.00 0.00 H new ATOM 0 HB2 ASP A 17 11.828 1.402 -1.920 1.00 0.00 H new ATOM 0 HB3 ASP A 17 10.737 0.042 -2.093 1.00 0.00 H new ATOM 240 N ARG A 18 8.568 1.747 -4.335 1.00 0.00 N ATOM 241 CA ARG A 18 7.152 1.452 -4.471 1.00 0.00 C ATOM 242 C ARG A 18 6.899 0.639 -5.742 1.00 0.00 C ATOM 243 O ARG A 18 7.476 0.923 -6.790 1.00 0.00 O ATOM 244 CB ARG A 18 6.324 2.737 -4.522 1.00 0.00 C ATOM 245 CG ARG A 18 6.813 3.747 -3.482 1.00 0.00 C ATOM 246 CD ARG A 18 6.149 3.502 -2.125 1.00 0.00 C ATOM 247 NE ARG A 18 5.747 4.791 -1.518 1.00 0.00 N ATOM 248 CZ ARG A 18 5.670 5.008 -0.199 1.00 0.00 C ATOM 249 NH1 ARG A 18 5.966 4.023 0.661 1.00 0.00 N ATOM 250 NH2 ARG A 18 5.297 6.209 0.262 1.00 0.00 N ATOM 0 H ARG A 18 8.829 2.704 -4.571 1.00 0.00 H new ATOM 0 HA ARG A 18 6.849 0.873 -3.599 1.00 0.00 H new ATOM 0 HB2 ARG A 18 6.388 3.176 -5.518 1.00 0.00 H new ATOM 0 HB3 ARG A 18 5.274 2.505 -4.343 1.00 0.00 H new ATOM 0 HG2 ARG A 18 7.896 3.674 -3.380 1.00 0.00 H new ATOM 0 HG3 ARG A 18 6.593 4.759 -3.821 1.00 0.00 H new ATOM 0 HD2 ARG A 18 5.276 2.861 -2.248 1.00 0.00 H new ATOM 0 HD3 ARG A 18 6.838 2.978 -1.463 1.00 0.00 H new ATOM 0 HE ARG A 18 5.514 5.562 -2.144 1.00 0.00 H new ATOM 0 HH11 ARG A 18 6.250 3.108 0.311 1.00 0.00 H new ATOM 0 HH12 ARG A 18 5.907 4.188 1.666 1.00 0.00 H new ATOM 0 HH21 ARG A 18 5.071 6.959 -0.392 1.00 0.00 H new ATOM 0 HH22 ARG A 18 5.238 6.374 1.267 1.00 0.00 H new ATOM 264 N VAL A 19 6.034 -0.356 -5.607 1.00 0.00 N ATOM 265 CA VAL A 19 5.697 -1.212 -6.732 1.00 0.00 C ATOM 266 C VAL A 19 4.403 -0.713 -7.377 1.00 0.00 C ATOM 267 O VAL A 19 3.964 -1.251 -8.393 1.00 0.00 O ATOM 268 CB VAL A 19 5.614 -2.670 -6.274 1.00 0.00 C ATOM 269 CG1 VAL A 19 5.106 -3.571 -7.401 1.00 0.00 C ATOM 270 CG2 VAL A 19 6.965 -3.158 -5.748 1.00 0.00 C ATOM 0 H VAL A 19 5.557 -0.588 -4.736 1.00 0.00 H new ATOM 0 HA VAL A 19 6.477 -1.168 -7.492 1.00 0.00 H new ATOM 0 HB VAL A 19 4.897 -2.723 -5.454 1.00 0.00 H new ATOM 0 HG11 VAL A 19 5.057 -4.601 -7.049 1.00 0.00 H new ATOM 0 HG12 VAL A 19 4.112 -3.244 -7.708 1.00 0.00 H new ATOM 0 HG13 VAL A 19 5.787 -3.510 -8.250 1.00 0.00 H new ATOM 0 HG21 VAL A 19 6.878 -4.197 -5.429 1.00 0.00 H new ATOM 0 HG22 VAL A 19 7.712 -3.082 -6.538 1.00 0.00 H new ATOM 0 HG23 VAL A 19 7.269 -2.543 -4.901 1.00 0.00 H new ATOM 280 N ASP A 20 3.828 0.309 -6.761 1.00 0.00 N ATOM 281 CA ASP A 20 2.593 0.887 -7.263 1.00 0.00 C ATOM 282 C ASP A 20 1.579 -0.230 -7.518 1.00 0.00 C ATOM 283 O ASP A 20 1.638 -0.905 -8.544 1.00 0.00 O ATOM 284 CB ASP A 20 2.826 1.624 -8.583 1.00 0.00 C ATOM 285 CG ASP A 20 1.560 1.929 -9.386 1.00 0.00 C ATOM 286 OD1 ASP A 20 0.484 1.977 -8.752 1.00 0.00 O ATOM 287 OD2 ASP A 20 1.696 2.108 -10.615 1.00 0.00 O ATOM 0 H ASP A 20 4.195 0.752 -5.918 1.00 0.00 H new ATOM 0 HA ASP A 20 2.223 1.591 -6.518 1.00 0.00 H new ATOM 0 HB2 ASP A 20 3.339 2.562 -8.372 1.00 0.00 H new ATOM 0 HB3 ASP A 20 3.496 1.027 -9.202 1.00 0.00 H new ATOM 292 N CYS A 21 0.672 -0.391 -6.565 1.00 0.00 N ATOM 293 CA CYS A 21 -0.353 -1.415 -6.673 1.00 0.00 C ATOM 294 C CYS A 21 -1.344 -0.990 -7.759 1.00 0.00 C ATOM 295 O CYS A 21 -2.014 -1.831 -8.356 1.00 0.00 O ATOM 296 CB CYS A 21 -1.048 -1.664 -5.333 1.00 0.00 C ATOM 297 SG CYS A 21 -1.403 -3.421 -4.967 1.00 0.00 S ATOM 0 H CYS A 21 0.626 0.171 -5.715 1.00 0.00 H new ATOM 0 HA CYS A 21 0.106 -2.364 -6.951 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -0.424 -1.260 -4.536 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -1.985 -1.108 -5.317 1.00 0.00 H new ATOM 302 N GLY A 22 -1.404 0.315 -7.982 1.00 0.00 N ATOM 303 CA GLY A 22 -2.302 0.861 -8.985 1.00 0.00 C ATOM 304 C GLY A 22 -3.763 0.698 -8.562 1.00 0.00 C ATOM 305 O GLY A 22 -4.374 -0.338 -8.816 1.00 0.00 O ATOM 0 H GLY A 22 -0.846 1.009 -7.486 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -2.081 1.917 -9.140 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -2.138 0.358 -9.938 1.00 0.00 H new ATOM 309 N TYR A 23 -4.280 1.738 -7.923 1.00 0.00 N ATOM 310 CA TYR A 23 -5.658 1.722 -7.462 1.00 0.00 C ATOM 311 C TYR A 23 -6.339 3.066 -7.726 1.00 0.00 C ATOM 312 O TYR A 23 -5.694 4.113 -7.684 1.00 0.00 O ATOM 313 CB TYR A 23 -5.594 1.485 -5.952 1.00 0.00 C ATOM 314 CG TYR A 23 -5.670 0.010 -5.550 1.00 0.00 C ATOM 315 CD1 TYR A 23 -6.857 -0.681 -5.684 1.00 0.00 C ATOM 316 CD2 TYR A 23 -4.552 -0.629 -5.054 1.00 0.00 C ATOM 317 CE1 TYR A 23 -6.929 -2.069 -5.306 1.00 0.00 C ATOM 318 CE2 TYR A 23 -4.623 -2.016 -4.677 1.00 0.00 C ATOM 319 CZ TYR A 23 -5.808 -2.668 -4.821 1.00 0.00 C ATOM 320 OH TYR A 23 -5.876 -3.979 -4.464 1.00 0.00 O ATOM 0 H TYR A 23 -3.770 2.596 -7.714 1.00 0.00 H new ATOM 0 HA TYR A 23 -6.228 0.953 -7.983 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -4.666 1.909 -5.567 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -6.413 2.024 -5.475 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -7.732 -0.181 -6.072 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -3.623 -0.088 -4.949 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -7.852 -2.621 -5.405 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -3.755 -2.528 -4.288 1.00 0.00 H new ATOM 0 HH TYR A 23 -5.151 -4.186 -3.838 1.00 0.00 H new ATOM 330 N PRO A 24 -7.669 2.992 -8.000 1.00 0.00 N ATOM 331 CA PRO A 24 -8.445 4.190 -8.271 1.00 0.00 C ATOM 332 C PRO A 24 -8.719 4.970 -6.983 1.00 0.00 C ATOM 333 O PRO A 24 -8.123 6.020 -6.751 1.00 0.00 O ATOM 334 CB PRO A 24 -9.714 3.693 -8.945 1.00 0.00 C ATOM 335 CG PRO A 24 -9.812 2.214 -8.609 1.00 0.00 C ATOM 336 CD PRO A 24 -8.467 1.771 -8.058 1.00 0.00 C ATOM 0 HA PRO A 24 -7.918 4.895 -8.914 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -10.587 4.235 -8.582 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -9.670 3.847 -10.023 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -10.600 2.040 -7.877 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -10.069 1.637 -9.497 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -8.573 1.320 -7.071 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -8.002 1.024 -8.702 1.00 0.00 H new ATOM 344 N HIS A 25 -9.621 4.425 -6.180 1.00 0.00 N ATOM 345 CA HIS A 25 -9.980 5.056 -4.921 1.00 0.00 C ATOM 346 C HIS A 25 -9.063 4.543 -3.809 1.00 0.00 C ATOM 347 O HIS A 25 -9.419 3.615 -3.085 1.00 0.00 O ATOM 348 CB HIS A 25 -11.464 4.844 -4.612 1.00 0.00 C ATOM 349 CG HIS A 25 -11.789 3.471 -4.074 1.00 0.00 C ATOM 350 ND1 HIS A 25 -12.848 3.233 -3.216 1.00 0.00 N ATOM 351 CD2 HIS A 25 -11.183 2.267 -4.281 1.00 0.00 C ATOM 352 CE1 HIS A 25 -12.870 1.941 -2.926 1.00 0.00 C ATOM 353 NE2 HIS A 25 -11.837 1.343 -3.587 1.00 0.00 N ATOM 0 H HIS A 25 -10.114 3.554 -6.377 1.00 0.00 H new ATOM 0 HA HIS A 25 -9.834 6.134 -4.995 1.00 0.00 H new ATOM 0 HB2 HIS A 25 -11.784 5.592 -3.887 1.00 0.00 H new ATOM 0 HB3 HIS A 25 -12.042 5.013 -5.521 1.00 0.00 H new ATOM 0 HD1 HIS A 25 -13.501 3.934 -2.866 1.00 0.00 H new ATOM 0 HD2 HIS A 25 -10.318 2.094 -4.904 1.00 0.00 H new ATOM 0 HE1 HIS A 25 -13.581 1.447 -2.280 1.00 0.00 H new ATOM 362 N VAL A 26 -7.900 5.170 -3.709 1.00 0.00 N ATOM 363 CA VAL A 26 -6.929 4.789 -2.698 1.00 0.00 C ATOM 364 C VAL A 26 -7.113 5.671 -1.462 1.00 0.00 C ATOM 365 O VAL A 26 -7.338 6.875 -1.582 1.00 0.00 O ATOM 366 CB VAL A 26 -5.515 4.858 -3.277 1.00 0.00 C ATOM 367 CG1 VAL A 26 -5.311 3.792 -4.355 1.00 0.00 C ATOM 368 CG2 VAL A 26 -5.215 6.256 -3.824 1.00 0.00 C ATOM 0 H VAL A 26 -7.608 5.939 -4.312 1.00 0.00 H new ATOM 0 HA VAL A 26 -7.088 3.756 -2.387 1.00 0.00 H new ATOM 0 HB VAL A 26 -4.812 4.656 -2.469 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -4.298 3.863 -4.750 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -5.463 2.803 -3.922 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -6.027 3.949 -5.162 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -4.204 6.279 -4.230 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -5.928 6.499 -4.612 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -5.300 6.987 -3.020 1.00 0.00 H new ATOM 378 N THR A 27 -7.011 5.039 -0.302 1.00 0.00 N ATOM 379 CA THR A 27 -7.163 5.752 0.955 1.00 0.00 C ATOM 380 C THR A 27 -6.353 5.068 2.058 1.00 0.00 C ATOM 381 O THR A 27 -5.789 3.996 1.845 1.00 0.00 O ATOM 382 CB THR A 27 -8.657 5.845 1.268 1.00 0.00 C ATOM 383 OG1 THR A 27 -8.969 4.585 1.854 1.00 0.00 O ATOM 384 CG2 THR A 27 -9.518 5.891 0.004 1.00 0.00 C ATOM 0 H THR A 27 -6.825 4.041 -0.206 1.00 0.00 H new ATOM 0 HA THR A 27 -6.767 6.765 0.885 1.00 0.00 H new ATOM 0 HB THR A 27 -8.847 6.734 1.869 1.00 0.00 H new ATOM 0 HG1 THR A 27 -9.703 4.695 2.494 1.00 0.00 H new ATOM 0 HG21 THR A 27 -10.570 5.957 0.282 1.00 0.00 H new ATOM 0 HG22 THR A 27 -9.245 6.763 -0.591 1.00 0.00 H new ATOM 0 HG23 THR A 27 -9.354 4.986 -0.581 1.00 0.00 H new ATOM 392 N PRO A 28 -6.319 5.734 3.244 1.00 0.00 N ATOM 393 CA PRO A 28 -5.587 5.201 4.380 1.00 0.00 C ATOM 394 C PRO A 28 -6.340 4.032 5.018 1.00 0.00 C ATOM 395 O PRO A 28 -6.323 3.869 6.237 1.00 0.00 O ATOM 396 CB PRO A 28 -5.412 6.380 5.323 1.00 0.00 C ATOM 397 CG PRO A 28 -6.448 7.409 4.900 1.00 0.00 C ATOM 398 CD PRO A 28 -6.974 7.006 3.532 1.00 0.00 C ATOM 0 HA PRO A 28 -4.619 4.785 4.099 1.00 0.00 H new ATOM 0 HB2 PRO A 28 -5.563 6.077 6.359 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -4.404 6.789 5.254 1.00 0.00 H new ATOM 0 HG2 PRO A 28 -7.261 7.452 5.624 1.00 0.00 H new ATOM 0 HG3 PRO A 28 -6.004 8.404 4.860 1.00 0.00 H new ATOM 0 HD2 PRO A 28 -8.059 6.900 3.540 1.00 0.00 H new ATOM 0 HD3 PRO A 28 -6.733 7.755 2.778 1.00 0.00 H new ATOM 406 N LYS A 29 -6.984 3.248 4.166 1.00 0.00 N ATOM 407 CA LYS A 29 -7.742 2.099 4.631 1.00 0.00 C ATOM 408 C LYS A 29 -8.322 1.355 3.426 1.00 0.00 C ATOM 409 O LYS A 29 -8.123 0.149 3.283 1.00 0.00 O ATOM 410 CB LYS A 29 -8.796 2.530 5.653 1.00 0.00 C ATOM 411 CG LYS A 29 -9.120 1.390 6.620 1.00 0.00 C ATOM 412 CD LYS A 29 -10.036 0.357 5.962 1.00 0.00 C ATOM 413 CE LYS A 29 -10.334 -0.800 6.918 1.00 0.00 C ATOM 414 NZ LYS A 29 -9.473 -1.963 6.610 1.00 0.00 N ATOM 0 H LYS A 29 -6.996 3.386 3.155 1.00 0.00 H new ATOM 0 HA LYS A 29 -7.091 1.400 5.155 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -8.435 3.394 6.211 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -9.703 2.842 5.136 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -8.197 0.909 6.943 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -9.600 1.791 7.513 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -10.969 0.833 5.660 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -9.566 -0.027 5.056 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -10.169 -0.481 7.947 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -11.383 -1.085 6.837 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -9.390 -2.567 7.453 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -9.894 -2.510 5.832 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -8.529 -1.631 6.328 1.00 0.00 H new ATOM 428 N GLU A 30 -9.027 2.104 2.592 1.00 0.00 N ATOM 429 CA GLU A 30 -9.637 1.530 1.404 1.00 0.00 C ATOM 430 C GLU A 30 -8.561 0.965 0.475 1.00 0.00 C ATOM 431 O GLU A 30 -8.794 -0.020 -0.223 1.00 0.00 O ATOM 432 CB GLU A 30 -10.502 2.563 0.678 1.00 0.00 C ATOM 433 CG GLU A 30 -11.383 1.894 -0.378 1.00 0.00 C ATOM 434 CD GLU A 30 -12.864 2.181 -0.118 1.00 0.00 C ATOM 435 OE1 GLU A 30 -13.243 3.365 -0.243 1.00 0.00 O ATOM 436 OE2 GLU A 30 -13.583 1.209 0.199 1.00 0.00 O ATOM 0 H GLU A 30 -9.190 3.103 2.715 1.00 0.00 H new ATOM 0 HA GLU A 30 -10.288 0.712 1.713 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -11.128 3.090 1.399 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -9.864 3.309 0.205 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -11.107 2.255 -1.369 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -11.211 0.818 -0.372 1.00 0.00 H new ATOM 443 N CYS A 31 -7.406 1.614 0.496 1.00 0.00 N ATOM 444 CA CYS A 31 -6.294 1.189 -0.336 1.00 0.00 C ATOM 445 C CYS A 31 -5.631 -0.020 0.328 1.00 0.00 C ATOM 446 O CYS A 31 -5.237 -0.967 -0.350 1.00 0.00 O ATOM 447 CB CYS A 31 -5.298 2.326 -0.575 1.00 0.00 C ATOM 448 SG CYS A 31 -3.592 1.785 -0.956 1.00 0.00 S ATOM 0 H CYS A 31 -7.217 2.431 1.076 1.00 0.00 H new ATOM 0 HA CYS A 31 -6.663 0.904 -1.321 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -5.661 2.941 -1.398 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -5.273 2.961 0.311 1.00 0.00 H new ATOM 453 N ASN A 32 -5.528 0.053 1.647 1.00 0.00 N ATOM 454 CA ASN A 32 -4.920 -1.023 2.411 1.00 0.00 C ATOM 455 C ASN A 32 -5.975 -2.091 2.708 1.00 0.00 C ATOM 456 O ASN A 32 -5.688 -3.084 3.374 1.00 0.00 O ATOM 457 CB ASN A 32 -4.376 -0.512 3.746 1.00 0.00 C ATOM 458 CG ASN A 32 -5.498 -0.368 4.777 1.00 0.00 C ATOM 459 OD1 ASN A 32 -6.577 -0.919 4.638 1.00 0.00 O ATOM 460 ND2 ASN A 32 -5.183 0.401 5.815 1.00 0.00 N ATOM 0 H ASN A 32 -5.855 0.841 2.206 1.00 0.00 H new ATOM 0 HA ASN A 32 -4.100 -1.434 1.821 1.00 0.00 H new ATOM 0 HB2 ASN A 32 -3.619 -1.200 4.121 1.00 0.00 H new ATOM 0 HB3 ASN A 32 -3.887 0.451 3.599 1.00 0.00 H new ATOM 0 HD21 ASN A 32 -5.864 0.559 6.558 1.00 0.00 H new ATOM 0 HD22 ASN A 32 -4.260 0.832 5.869 1.00 0.00 H new ATOM 467 N ASN A 33 -7.175 -1.850 2.200 1.00 0.00 N ATOM 468 CA ASN A 33 -8.274 -2.778 2.403 1.00 0.00 C ATOM 469 C ASN A 33 -8.531 -3.549 1.106 1.00 0.00 C ATOM 470 O ASN A 33 -8.859 -4.734 1.139 1.00 0.00 O ATOM 471 CB ASN A 33 -9.560 -2.037 2.774 1.00 0.00 C ATOM 472 CG ASN A 33 -10.727 -3.012 2.939 1.00 0.00 C ATOM 473 OD1 ASN A 33 -11.025 -3.487 4.022 1.00 0.00 O ATOM 474 ND2 ASN A 33 -11.368 -3.284 1.806 1.00 0.00 N ATOM 0 H ASN A 33 -7.410 -1.025 1.648 1.00 0.00 H new ATOM 0 HA ASN A 33 -8.000 -3.453 3.214 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -9.410 -1.483 3.701 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -9.799 -1.306 2.001 1.00 0.00 H new ATOM 0 HD21 ASN A 33 -12.161 -3.925 1.810 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -11.066 -2.851 0.933 1.00 0.00 H new ATOM 481 N ARG A 34 -8.371 -2.845 -0.005 1.00 0.00 N ATOM 482 CA ARG A 34 -8.581 -3.448 -1.310 1.00 0.00 C ATOM 483 C ARG A 34 -7.616 -4.618 -1.516 1.00 0.00 C ATOM 484 O ARG A 34 -7.900 -5.532 -2.288 1.00 0.00 O ATOM 485 CB ARG A 34 -8.378 -2.425 -2.429 1.00 0.00 C ATOM 486 CG ARG A 34 -9.367 -2.658 -3.572 1.00 0.00 C ATOM 487 CD ARG A 34 -10.800 -2.760 -3.045 1.00 0.00 C ATOM 488 NE ARG A 34 -11.730 -2.074 -3.970 1.00 0.00 N ATOM 489 CZ ARG A 34 -13.005 -1.787 -3.677 1.00 0.00 C ATOM 490 NH1 ARG A 34 -13.510 -2.124 -2.483 1.00 0.00 N ATOM 491 NH2 ARG A 34 -13.775 -1.162 -4.579 1.00 0.00 N ATOM 0 H ARG A 34 -8.098 -1.862 -0.028 1.00 0.00 H new ATOM 0 HA ARG A 34 -9.609 -3.810 -1.346 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -8.506 -1.418 -2.033 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -7.358 -2.492 -2.807 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -9.297 -1.841 -4.290 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -9.105 -3.573 -4.103 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -11.084 -3.807 -2.941 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -10.864 -2.312 -2.053 1.00 0.00 H new ATOM 0 HE ARG A 34 -11.378 -1.803 -4.888 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -12.924 -2.599 -1.797 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -14.481 -1.905 -2.260 1.00 0.00 H new ATOM 0 HH21 ARG A 34 -13.390 -0.905 -5.488 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -14.746 -0.943 -4.356 1.00 0.00 H new ATOM 505 N GLY A 35 -6.496 -4.550 -0.811 1.00 0.00 N ATOM 506 CA GLY A 35 -5.488 -5.592 -0.907 1.00 0.00 C ATOM 507 C GLY A 35 -4.132 -5.008 -1.307 1.00 0.00 C ATOM 508 O GLY A 35 -3.664 -5.222 -2.424 1.00 0.00 O ATOM 0 H GLY A 35 -6.265 -3.790 -0.171 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -5.399 -6.106 0.050 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -5.798 -6.336 -1.640 1.00 0.00 H new ATOM 512 N CYS A 36 -3.538 -4.280 -0.372 1.00 0.00 N ATOM 513 CA CYS A 36 -2.245 -3.663 -0.612 1.00 0.00 C ATOM 514 C CYS A 36 -1.952 -2.698 0.538 1.00 0.00 C ATOM 515 O CYS A 36 -2.496 -2.847 1.632 1.00 0.00 O ATOM 516 CB CYS A 36 -2.197 -2.962 -1.971 1.00 0.00 C ATOM 517 SG CYS A 36 -0.830 -3.499 -3.064 1.00 0.00 S ATOM 0 H CYS A 36 -3.929 -4.104 0.553 1.00 0.00 H new ATOM 0 HA CYS A 36 -1.473 -4.432 -0.645 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -3.143 -3.132 -2.485 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -2.112 -1.888 -1.807 1.00 0.00 H new ATOM 522 N CYS A 37 -1.092 -1.731 0.253 1.00 0.00 N ATOM 523 CA CYS A 37 -0.720 -0.742 1.250 1.00 0.00 C ATOM 524 C CYS A 37 -1.032 0.647 0.689 1.00 0.00 C ATOM 525 O CYS A 37 -1.047 0.841 -0.525 1.00 0.00 O ATOM 526 CB CYS A 37 0.748 -0.876 1.659 1.00 0.00 C ATOM 527 SG CYS A 37 1.066 -2.081 2.998 1.00 0.00 S ATOM 0 H CYS A 37 -0.642 -1.612 -0.655 1.00 0.00 H new ATOM 0 HA CYS A 37 -1.299 -0.903 2.160 1.00 0.00 H new ATOM 0 HB2 CYS A 37 1.329 -1.166 0.784 1.00 0.00 H new ATOM 0 HB3 CYS A 37 1.113 0.101 1.975 1.00 0.00 H new ATOM 532 N PHE A 38 -1.274 1.577 1.601 1.00 0.00 N ATOM 533 CA PHE A 38 -1.585 2.942 1.213 1.00 0.00 C ATOM 534 C PHE A 38 -0.525 3.915 1.732 1.00 0.00 C ATOM 535 O PHE A 38 0.375 3.521 2.472 1.00 0.00 O ATOM 536 CB PHE A 38 -2.934 3.291 1.845 1.00 0.00 C ATOM 537 CG PHE A 38 -3.339 4.757 1.679 1.00 0.00 C ATOM 538 CD1 PHE A 38 -3.970 5.164 0.545 1.00 0.00 C ATOM 539 CD2 PHE A 38 -3.068 5.654 2.665 1.00 0.00 C ATOM 540 CE1 PHE A 38 -4.346 6.525 0.390 1.00 0.00 C ATOM 541 CE2 PHE A 38 -3.443 7.015 2.510 1.00 0.00 C ATOM 542 CZ PHE A 38 -4.074 7.421 1.376 1.00 0.00 C ATOM 0 H PHE A 38 -1.261 1.412 2.607 1.00 0.00 H new ATOM 0 HA PHE A 38 -1.612 3.022 0.126 1.00 0.00 H new ATOM 0 HB2 PHE A 38 -3.705 2.660 1.403 1.00 0.00 H new ATOM 0 HB3 PHE A 38 -2.898 3.053 2.908 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -4.185 4.452 -0.238 1.00 0.00 H new ATOM 0 HD2 PHE A 38 -2.568 5.331 3.566 1.00 0.00 H new ATOM 0 HE1 PHE A 38 -4.848 6.848 -0.510 1.00 0.00 H new ATOM 0 HE2 PHE A 38 -3.227 7.727 3.293 1.00 0.00 H new ATOM 0 HZ PHE A 38 -4.359 8.456 1.258 1.00 0.00 H new ATOM 552 N ASP A 39 -0.666 5.168 1.323 1.00 0.00 N ATOM 553 CA ASP A 39 0.268 6.200 1.738 1.00 0.00 C ATOM 554 C ASP A 39 -0.141 7.535 1.111 1.00 0.00 C ATOM 555 O ASP A 39 -0.568 7.578 -0.041 1.00 0.00 O ATOM 556 CB ASP A 39 1.689 5.876 1.273 1.00 0.00 C ATOM 557 CG ASP A 39 2.723 6.971 1.541 1.00 0.00 C ATOM 558 OD1 ASP A 39 3.181 7.047 2.701 1.00 0.00 O ATOM 559 OD2 ASP A 39 3.032 7.707 0.579 1.00 0.00 O ATOM 0 H ASP A 39 -1.413 5.491 0.709 1.00 0.00 H new ATOM 0 HA ASP A 39 0.248 6.255 2.826 1.00 0.00 H new ATOM 0 HB2 ASP A 39 2.016 4.960 1.765 1.00 0.00 H new ATOM 0 HB3 ASP A 39 1.667 5.672 0.202 1.00 0.00 H new ATOM 564 N SER A 40 0.003 8.591 1.898 1.00 0.00 N ATOM 565 CA SER A 40 -0.346 9.923 1.435 1.00 0.00 C ATOM 566 C SER A 40 0.803 10.893 1.716 1.00 0.00 C ATOM 567 O SER A 40 0.627 12.108 1.638 1.00 0.00 O ATOM 568 CB SER A 40 -1.633 10.417 2.100 1.00 0.00 C ATOM 569 OG SER A 40 -1.473 10.597 3.505 1.00 0.00 O ATOM 0 H SER A 40 0.357 8.551 2.854 1.00 0.00 H new ATOM 0 HA SER A 40 -0.519 9.877 0.360 1.00 0.00 H new ATOM 0 HB2 SER A 40 -1.937 11.360 1.646 1.00 0.00 H new ATOM 0 HB3 SER A 40 -2.434 9.702 1.915 1.00 0.00 H new ATOM 0 HG SER A 40 -2.315 10.914 3.892 1.00 0.00 H new ATOM 575 N ARG A 41 1.954 10.320 2.036 1.00 0.00 N ATOM 576 CA ARG A 41 3.132 11.119 2.328 1.00 0.00 C ATOM 577 C ARG A 41 3.455 12.039 1.149 1.00 0.00 C ATOM 578 O ARG A 41 3.592 13.249 1.321 1.00 0.00 O ATOM 579 CB ARG A 41 4.342 10.229 2.619 1.00 0.00 C ATOM 580 CG ARG A 41 5.216 10.835 3.719 1.00 0.00 C ATOM 581 CD ARG A 41 6.697 10.770 3.341 1.00 0.00 C ATOM 582 NE ARG A 41 7.420 9.881 4.279 1.00 0.00 N ATOM 583 CZ ARG A 41 8.745 9.913 4.473 1.00 0.00 C ATOM 584 NH1 ARG A 41 9.501 10.789 3.796 1.00 0.00 N ATOM 585 NH2 ARG A 41 9.316 9.069 5.343 1.00 0.00 N ATOM 0 H ARG A 41 2.096 9.312 2.099 1.00 0.00 H new ATOM 0 HA ARG A 41 2.916 11.719 3.212 1.00 0.00 H new ATOM 0 HB2 ARG A 41 4.005 9.238 2.922 1.00 0.00 H new ATOM 0 HB3 ARG A 41 4.931 10.101 1.711 1.00 0.00 H new ATOM 0 HG2 ARG A 41 4.926 11.872 3.889 1.00 0.00 H new ATOM 0 HG3 ARG A 41 5.052 10.300 4.655 1.00 0.00 H new ATOM 0 HD2 ARG A 41 6.805 10.401 2.321 1.00 0.00 H new ATOM 0 HD3 ARG A 41 7.131 11.769 3.366 1.00 0.00 H new ATOM 0 HE ARG A 41 6.875 9.202 4.810 1.00 0.00 H new ATOM 0 HH11 ARG A 41 9.067 11.431 3.133 1.00 0.00 H new ATOM 0 HH12 ARG A 41 10.510 10.813 3.944 1.00 0.00 H new ATOM 0 HH21 ARG A 41 8.742 8.402 5.858 1.00 0.00 H new ATOM 0 HH22 ARG A 41 10.325 9.094 5.490 1.00 0.00 H new ATOM 599 N ILE A 42 3.568 11.429 -0.022 1.00 0.00 N ATOM 600 CA ILE A 42 3.873 12.179 -1.229 1.00 0.00 C ATOM 601 C ILE A 42 3.078 11.597 -2.400 1.00 0.00 C ATOM 602 O ILE A 42 2.978 10.379 -2.542 1.00 0.00 O ATOM 603 CB ILE A 42 5.384 12.216 -1.469 1.00 0.00 C ATOM 604 CG1 ILE A 42 6.079 11.043 -0.774 1.00 0.00 C ATOM 605 CG2 ILE A 42 5.973 13.563 -1.048 1.00 0.00 C ATOM 606 CD1 ILE A 42 5.565 9.706 -1.310 1.00 0.00 C ATOM 0 H ILE A 42 3.454 10.425 -0.161 1.00 0.00 H new ATOM 0 HA ILE A 42 3.565 13.219 -1.120 1.00 0.00 H new ATOM 0 HB ILE A 42 5.563 12.107 -2.539 1.00 0.00 H new ATOM 0 HG12 ILE A 42 7.156 11.111 -0.928 1.00 0.00 H new ATOM 0 HG13 ILE A 42 5.907 11.099 0.301 1.00 0.00 H new ATOM 0 HG21 ILE A 42 7.048 13.563 -1.229 1.00 0.00 H new ATOM 0 HG22 ILE A 42 5.508 14.361 -1.627 1.00 0.00 H new ATOM 0 HG23 ILE A 42 5.784 13.727 0.013 1.00 0.00 H new ATOM 0 HD11 ILE A 42 6.075 8.889 -0.800 1.00 0.00 H new ATOM 0 HD12 ILE A 42 4.492 9.631 -1.133 1.00 0.00 H new ATOM 0 HD13 ILE A 42 5.761 9.644 -2.380 1.00 0.00 H new ATOM 618 N PRO A 43 2.519 12.518 -3.229 1.00 0.00 N ATOM 619 CA PRO A 43 1.737 12.109 -4.383 1.00 0.00 C ATOM 620 C PRO A 43 2.641 11.596 -5.505 1.00 0.00 C ATOM 621 O PRO A 43 2.297 10.638 -6.195 1.00 0.00 O ATOM 622 CB PRO A 43 0.943 13.344 -4.778 1.00 0.00 C ATOM 623 CG PRO A 43 1.652 14.521 -4.127 1.00 0.00 C ATOM 624 CD PRO A 43 2.618 13.969 -3.092 1.00 0.00 C ATOM 0 HA PRO A 43 1.070 11.275 -4.164 1.00 0.00 H new ATOM 0 HB2 PRO A 43 0.911 13.458 -5.862 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -0.089 13.271 -4.435 1.00 0.00 H new ATOM 0 HG2 PRO A 43 2.187 15.105 -4.875 1.00 0.00 H new ATOM 0 HG3 PRO A 43 0.930 15.189 -3.657 1.00 0.00 H new ATOM 0 HD2 PRO A 43 3.635 14.316 -3.275 1.00 0.00 H new ATOM 0 HD3 PRO A 43 2.348 14.291 -2.086 1.00 0.00 H new ATOM 632 N GLY A 44 3.780 12.258 -5.653 1.00 0.00 N ATOM 633 CA GLY A 44 4.736 11.880 -6.680 1.00 0.00 C ATOM 634 C GLY A 44 4.808 10.359 -6.830 1.00 0.00 C ATOM 635 O GLY A 44 4.780 9.840 -7.945 1.00 0.00 O ATOM 0 H GLY A 44 4.062 13.053 -5.079 1.00 0.00 H new ATOM 0 HA2 GLY A 44 4.450 12.330 -7.631 1.00 0.00 H new ATOM 0 HA3 GLY A 44 5.721 12.271 -6.426 1.00 0.00 H new ATOM 639 N VAL A 45 4.900 9.688 -5.691 1.00 0.00 N ATOM 640 CA VAL A 45 4.976 8.237 -5.682 1.00 0.00 C ATOM 641 C VAL A 45 3.561 7.656 -5.661 1.00 0.00 C ATOM 642 O VAL A 45 2.588 8.388 -5.486 1.00 0.00 O ATOM 643 CB VAL A 45 5.833 7.766 -4.505 1.00 0.00 C ATOM 644 CG1 VAL A 45 6.937 8.778 -4.191 1.00 0.00 C ATOM 645 CG2 VAL A 45 4.970 7.496 -3.272 1.00 0.00 C ATOM 0 H VAL A 45 4.924 10.122 -4.768 1.00 0.00 H new ATOM 0 HA VAL A 45 5.462 7.874 -6.588 1.00 0.00 H new ATOM 0 HB VAL A 45 6.310 6.829 -4.792 1.00 0.00 H new ATOM 0 HG11 VAL A 45 7.531 8.419 -3.351 1.00 0.00 H new ATOM 0 HG12 VAL A 45 7.579 8.899 -5.064 1.00 0.00 H new ATOM 0 HG13 VAL A 45 6.489 9.738 -3.934 1.00 0.00 H new ATOM 0 HG21 VAL A 45 5.604 7.163 -2.450 1.00 0.00 H new ATOM 0 HG22 VAL A 45 4.452 8.411 -2.983 1.00 0.00 H new ATOM 0 HG23 VAL A 45 4.238 6.722 -3.503 1.00 0.00 H new ATOM 655 N PRO A 46 3.489 6.311 -5.848 1.00 0.00 N ATOM 656 CA PRO A 46 2.209 5.624 -5.852 1.00 0.00 C ATOM 657 C PRO A 46 1.653 5.492 -4.433 1.00 0.00 C ATOM 658 O PRO A 46 1.980 4.545 -3.719 1.00 0.00 O ATOM 659 CB PRO A 46 2.486 4.281 -6.508 1.00 0.00 C ATOM 660 CG PRO A 46 3.990 4.079 -6.426 1.00 0.00 C ATOM 661 CD PRO A 46 4.620 5.412 -6.058 1.00 0.00 C ATOM 0 HA PRO A 46 1.441 6.170 -6.400 1.00 0.00 H new ATOM 0 HB2 PRO A 46 1.956 3.479 -5.995 1.00 0.00 H new ATOM 0 HB3 PRO A 46 2.147 4.275 -7.544 1.00 0.00 H new ATOM 0 HG2 PRO A 46 4.233 3.323 -5.680 1.00 0.00 H new ATOM 0 HG3 PRO A 46 4.380 3.723 -7.380 1.00 0.00 H new ATOM 0 HD2 PRO A 46 5.230 5.327 -5.159 1.00 0.00 H new ATOM 0 HD3 PRO A 46 5.272 5.775 -6.853 1.00 0.00 H new ATOM 669 N TRP A 47 0.820 6.455 -4.066 1.00 0.00 N ATOM 670 CA TRP A 47 0.216 6.459 -2.745 1.00 0.00 C ATOM 671 C TRP A 47 -0.017 5.005 -2.327 1.00 0.00 C ATOM 672 O TRP A 47 0.393 4.594 -1.243 1.00 0.00 O ATOM 673 CB TRP A 47 -1.064 7.297 -2.730 1.00 0.00 C ATOM 674 CG TRP A 47 -0.841 8.768 -2.370 1.00 0.00 C ATOM 675 CD1 TRP A 47 0.260 9.507 -2.566 1.00 0.00 C ATOM 676 CD2 TRP A 47 -1.791 9.653 -1.741 1.00 0.00 C ATOM 677 NE1 TRP A 47 0.089 10.798 -2.110 1.00 0.00 N ATOM 678 CE2 TRP A 47 -1.198 10.890 -1.593 1.00 0.00 C ATOM 679 CE3 TRP A 47 -3.109 9.416 -1.311 1.00 0.00 C ATOM 680 CZ2 TRP A 47 -1.847 11.987 -1.014 1.00 0.00 C ATOM 681 CZ3 TRP A 47 -3.744 10.522 -0.734 1.00 0.00 C ATOM 682 CH2 TRP A 47 -3.160 11.774 -0.578 1.00 0.00 C ATOM 0 H TRP A 47 0.549 7.238 -4.661 1.00 0.00 H new ATOM 0 HA TRP A 47 0.880 6.928 -2.019 1.00 0.00 H new ATOM 0 HB2 TRP A 47 -1.534 7.241 -3.712 1.00 0.00 H new ATOM 0 HB3 TRP A 47 -1.763 6.861 -2.017 1.00 0.00 H new ATOM 0 HD1 TRP A 47 1.166 9.138 -3.023 1.00 0.00 H new ATOM 0 HE1 TRP A 47 0.780 11.547 -2.146 1.00 0.00 H new ATOM 0 HE3 TRP A 47 -3.593 8.456 -1.418 1.00 0.00 H new ATOM 0 HZ2 TRP A 47 -1.361 12.946 -0.909 1.00 0.00 H new ATOM 0 HZ3 TRP A 47 -4.758 10.394 -0.386 1.00 0.00 H new ATOM 0 HH2 TRP A 47 -3.717 12.579 -0.122 1.00 0.00 H new ATOM 693 N CYS A 48 -0.674 4.268 -3.210 1.00 0.00 N ATOM 694 CA CYS A 48 -0.967 2.869 -2.947 1.00 0.00 C ATOM 695 C CYS A 48 0.128 2.019 -3.596 1.00 0.00 C ATOM 696 O CYS A 48 0.223 1.952 -4.820 1.00 0.00 O ATOM 697 CB CYS A 48 -2.361 2.479 -3.442 1.00 0.00 C ATOM 698 SG CYS A 48 -3.108 1.046 -2.583 1.00 0.00 S ATOM 0 H CYS A 48 -1.012 4.613 -4.108 1.00 0.00 H new ATOM 0 HA CYS A 48 -0.974 2.693 -1.871 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -3.024 3.337 -3.331 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -2.304 2.256 -4.507 1.00 0.00 H new ATOM 703 N PHE A 49 0.927 1.391 -2.746 1.00 0.00 N ATOM 704 CA PHE A 49 2.011 0.549 -3.221 1.00 0.00 C ATOM 705 C PHE A 49 2.014 -0.800 -2.499 1.00 0.00 C ATOM 706 O PHE A 49 1.403 -0.944 -1.441 1.00 0.00 O ATOM 707 CB PHE A 49 3.317 1.282 -2.910 1.00 0.00 C ATOM 708 CG PHE A 49 3.388 1.853 -1.492 1.00 0.00 C ATOM 709 CD1 PHE A 49 3.516 1.016 -0.427 1.00 0.00 C ATOM 710 CD2 PHE A 49 3.324 3.197 -1.295 1.00 0.00 C ATOM 711 CE1 PHE A 49 3.581 1.545 0.889 1.00 0.00 C ATOM 712 CE2 PHE A 49 3.389 3.726 0.021 1.00 0.00 C ATOM 713 CZ PHE A 49 3.517 2.889 1.085 1.00 0.00 C ATOM 0 H PHE A 49 0.845 1.449 -1.731 1.00 0.00 H new ATOM 0 HA PHE A 49 1.894 0.360 -4.288 1.00 0.00 H new ATOM 0 HB2 PHE A 49 4.151 0.595 -3.056 1.00 0.00 H new ATOM 0 HB3 PHE A 49 3.444 2.095 -3.625 1.00 0.00 H new ATOM 0 HD1 PHE A 49 3.568 -0.051 -0.583 1.00 0.00 H new ATOM 0 HD2 PHE A 49 3.224 3.862 -2.140 1.00 0.00 H new ATOM 0 HE1 PHE A 49 3.681 0.880 1.734 1.00 0.00 H new ATOM 0 HE2 PHE A 49 3.337 4.793 0.177 1.00 0.00 H new ATOM 0 HZ PHE A 49 3.568 3.292 2.086 1.00 0.00 H new ATOM 723 N LYS A 50 2.708 -1.756 -3.101 1.00 0.00 N ATOM 724 CA LYS A 50 2.798 -3.088 -2.529 1.00 0.00 C ATOM 725 C LYS A 50 3.578 -3.023 -1.215 1.00 0.00 C ATOM 726 O LYS A 50 4.248 -2.030 -0.935 1.00 0.00 O ATOM 727 CB LYS A 50 3.386 -4.069 -3.546 1.00 0.00 C ATOM 728 CG LYS A 50 2.659 -3.968 -4.889 1.00 0.00 C ATOM 729 CD LYS A 50 3.026 -5.141 -5.800 1.00 0.00 C ATOM 730 CE LYS A 50 2.133 -6.352 -5.522 1.00 0.00 C ATOM 731 NZ LYS A 50 2.076 -7.237 -6.707 1.00 0.00 N ATOM 0 H LYS A 50 3.213 -1.634 -3.979 1.00 0.00 H new ATOM 0 HA LYS A 50 1.805 -3.468 -2.291 1.00 0.00 H new ATOM 0 HB2 LYS A 50 4.447 -3.861 -3.686 1.00 0.00 H new ATOM 0 HB3 LYS A 50 3.309 -5.086 -3.162 1.00 0.00 H new ATOM 0 HG2 LYS A 50 1.582 -3.955 -4.723 1.00 0.00 H new ATOM 0 HG3 LYS A 50 2.918 -3.029 -5.377 1.00 0.00 H new ATOM 0 HD2 LYS A 50 2.924 -4.842 -6.843 1.00 0.00 H new ATOM 0 HD3 LYS A 50 4.071 -5.412 -5.647 1.00 0.00 H new ATOM 0 HE2 LYS A 50 2.517 -6.906 -4.665 1.00 0.00 H new ATOM 0 HE3 LYS A 50 1.129 -6.018 -5.261 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 1.466 -8.054 -6.501 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 1.688 -6.710 -7.515 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 3.034 -7.570 -6.938 1.00 0.00 H new ATOM 745 N PRO A 51 3.464 -4.123 -0.423 1.00 0.00 N ATOM 746 CA PRO A 51 4.151 -4.200 0.855 1.00 0.00 C ATOM 747 C PRO A 51 5.647 -4.455 0.658 1.00 0.00 C ATOM 748 O PRO A 51 6.037 -5.467 0.079 1.00 0.00 O ATOM 749 CB PRO A 51 3.452 -5.319 1.610 1.00 0.00 C ATOM 750 CG PRO A 51 2.713 -6.132 0.560 1.00 0.00 C ATOM 751 CD PRO A 51 2.680 -5.318 -0.723 1.00 0.00 C ATOM 0 HA PRO A 51 4.102 -3.267 1.417 1.00 0.00 H new ATOM 0 HB2 PRO A 51 4.172 -5.937 2.147 1.00 0.00 H new ATOM 0 HB3 PRO A 51 2.761 -4.918 2.351 1.00 0.00 H new ATOM 0 HG2 PRO A 51 3.214 -7.086 0.394 1.00 0.00 H new ATOM 0 HG3 PRO A 51 1.701 -6.358 0.895 1.00 0.00 H new ATOM 0 HD2 PRO A 51 3.109 -5.874 -1.556 1.00 0.00 H new ATOM 0 HD3 PRO A 51 1.658 -5.062 -1.003 1.00 0.00 H new ATOM 759 N LEU A 52 6.444 -3.518 1.153 1.00 0.00 N ATOM 760 CA LEU A 52 7.888 -3.629 1.039 1.00 0.00 C ATOM 761 C LEU A 52 8.294 -5.099 1.160 1.00 0.00 C ATOM 762 O LEU A 52 7.942 -5.766 2.131 1.00 0.00 O ATOM 763 CB LEU A 52 8.577 -2.715 2.055 1.00 0.00 C ATOM 764 CG LEU A 52 10.104 -2.797 2.103 1.00 0.00 C ATOM 765 CD1 LEU A 52 10.679 -1.753 3.063 1.00 0.00 C ATOM 766 CD2 LEU A 52 10.566 -4.213 2.453 1.00 0.00 C ATOM 0 H LEU A 52 6.117 -2.680 1.633 1.00 0.00 H new ATOM 0 HA LEU A 52 8.220 -3.286 0.059 1.00 0.00 H new ATOM 0 HB2 LEU A 52 8.295 -1.685 1.837 1.00 0.00 H new ATOM 0 HB3 LEU A 52 8.189 -2.949 3.046 1.00 0.00 H new ATOM 0 HG LEU A 52 10.490 -2.568 1.110 1.00 0.00 H new ATOM 0 HD11 LEU A 52 11.766 -1.833 3.079 1.00 0.00 H new ATOM 0 HD12 LEU A 52 10.393 -0.755 2.730 1.00 0.00 H new ATOM 0 HD13 LEU A 52 10.288 -1.926 4.066 1.00 0.00 H new ATOM 0 HD21 LEU A 52 11.655 -4.244 2.481 1.00 0.00 H new ATOM 0 HD22 LEU A 52 10.170 -4.494 3.429 1.00 0.00 H new ATOM 0 HD23 LEU A 52 10.202 -4.911 1.699 1.00 0.00 H new ATOM 778 N GLN A 53 9.029 -5.561 0.158 1.00 0.00 N ATOM 779 CA GLN A 53 9.487 -6.939 0.140 1.00 0.00 C ATOM 780 C GLN A 53 10.539 -7.164 1.228 1.00 0.00 C ATOM 781 O GLN A 53 11.656 -7.589 0.938 1.00 0.00 O ATOM 782 CB GLN A 53 10.034 -7.317 -1.238 1.00 0.00 C ATOM 783 CG GLN A 53 10.699 -6.116 -1.912 1.00 0.00 C ATOM 784 CD GLN A 53 11.583 -5.352 -0.924 1.00 0.00 C ATOM 785 OE1 GLN A 53 12.519 -5.885 -0.349 1.00 0.00 O ATOM 786 NE2 GLN A 53 11.236 -4.079 -0.759 1.00 0.00 N ATOM 0 H GLN A 53 9.318 -5.005 -0.647 1.00 0.00 H new ATOM 0 HA GLN A 53 8.635 -7.587 0.347 1.00 0.00 H new ATOM 0 HB2 GLN A 53 10.756 -8.127 -1.137 1.00 0.00 H new ATOM 0 HB3 GLN A 53 9.224 -7.688 -1.866 1.00 0.00 H new ATOM 0 HG2 GLN A 53 11.300 -6.455 -2.756 1.00 0.00 H new ATOM 0 HG3 GLN A 53 9.935 -5.450 -2.312 1.00 0.00 H new ATOM 0 HE21 GLN A 53 10.442 -3.696 -1.272 1.00 0.00 H new ATOM 0 HE22 GLN A 53 11.764 -3.485 -0.120 1.00 0.00 H new