USER MOD reduce.3.24.130724 H: found=0, std=0, add=247, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 243 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 45 CYS SG : rot -127:sc= -2.12! USER MOD Set 1.2: A 48 CYS SG : rot 142:sc= 0.0402 USER MOD Set 1.3: A 61 HIS : no HE2:sc= 0.358 K(o=-2.1,f=-4.2) USER MOD Set 1.4: A 67 HIS : no HD1:sc= -0.333 K(o=-2.1,f=-5.3) USER MOD Single : A 43 HIS : no HD1:sc= -3.97! C(o=-4!,f=-4!) USER MOD Single : A 51 TYR OH : rot 180:sc= 0 USER MOD Single : A 55 SER OG : rot 180:sc= 0.00323 USER MOD Single : A 56 THR OG1 : rot 85:sc= 0.973 USER MOD Single : A 57 ASN : amide:sc= -2.55! K(o=-2.5!,f=-0.13) USER MOD Single : A 59 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 60 THR OG1 : rot 93:sc= 1.24 USER MOD Single : A 64 SER OG : rot 180:sc= 0 USER MOD Single : A 65 LYS NZ :NH3+ 162:sc= -0.044 (180deg=-0.357) USER MOD Single : A 68 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 143 N PRO A 38 16.954 -2.822 6.126 1.00 0.00 N ATOM 144 CA PRO A 38 15.945 -3.820 5.785 1.00 0.00 C ATOM 145 C PRO A 38 15.647 -3.811 4.301 1.00 0.00 C ATOM 146 O PRO A 38 15.269 -2.771 3.730 1.00 0.00 O ATOM 147 CB PRO A 38 14.712 -3.390 6.581 1.00 0.00 C ATOM 148 CG PRO A 38 15.242 -2.554 7.686 1.00 0.00 C ATOM 149 CD PRO A 38 16.461 -1.873 7.144 1.00 0.00 C ATOM 0 HA PRO A 38 16.270 -4.833 6.021 1.00 0.00 H new ATOM 0 HB2 PRO A 38 14.017 -2.827 5.958 1.00 0.00 H new ATOM 0 HB3 PRO A 38 14.169 -4.254 6.965 1.00 0.00 H new ATOM 0 HG2 PRO A 38 14.501 -1.825 8.013 1.00 0.00 H new ATOM 0 HG3 PRO A 38 15.491 -3.166 8.553 1.00 0.00 H new ATOM 0 HD2 PRO A 38 16.220 -0.904 6.708 1.00 0.00 H new ATOM 0 HD3 PRO A 38 17.203 -1.696 7.923 1.00 0.00 H new ATOM 157 N GLY A 39 15.880 -4.946 3.668 1.00 0.00 N ATOM 158 CA GLY A 39 15.631 -5.081 2.260 1.00 0.00 C ATOM 159 C GLY A 39 16.611 -4.287 1.454 1.00 0.00 C ATOM 160 O GLY A 39 16.296 -3.808 0.353 1.00 0.00 O ATOM 0 H GLY A 39 16.243 -5.787 4.117 1.00 0.00 H new ATOM 0 HA2 GLY A 39 15.692 -6.132 1.977 1.00 0.00 H new ATOM 0 HA3 GLY A 39 14.618 -4.748 2.034 1.00 0.00 H new ATOM 164 N GLY A 40 17.789 -4.088 2.028 1.00 0.00 N ATOM 165 CA GLY A 40 18.831 -3.347 1.382 1.00 0.00 C ATOM 166 C GLY A 40 18.574 -1.861 1.428 1.00 0.00 C ATOM 167 O GLY A 40 19.358 -1.059 0.902 1.00 0.00 O ATOM 0 H GLY A 40 18.036 -4.440 2.953 1.00 0.00 H new ATOM 0 HA2 GLY A 40 19.784 -3.566 1.863 1.00 0.00 H new ATOM 0 HA3 GLY A 40 18.916 -3.669 0.344 1.00 0.00 H new ATOM 171 N GLY A 41 17.469 -1.494 2.058 1.00 0.00 N ATOM 172 CA GLY A 41 17.059 -0.123 2.117 1.00 0.00 C ATOM 173 C GLY A 41 16.317 0.283 0.867 1.00 0.00 C ATOM 174 O GLY A 41 15.850 1.407 0.753 1.00 0.00 O ATOM 0 H GLY A 41 16.843 -2.142 2.536 1.00 0.00 H new ATOM 0 HA2 GLY A 41 16.421 0.031 2.987 1.00 0.00 H new ATOM 0 HA3 GLY A 41 17.933 0.515 2.247 1.00 0.00 H new ATOM 178 N LEU A 42 16.204 -0.641 -0.069 1.00 0.00 N ATOM 179 CA LEU A 42 15.565 -0.375 -1.323 1.00 0.00 C ATOM 180 C LEU A 42 14.090 -0.692 -1.255 1.00 0.00 C ATOM 181 O LEU A 42 13.259 0.025 -1.811 1.00 0.00 O ATOM 182 CB LEU A 42 16.229 -1.191 -2.425 1.00 0.00 C ATOM 183 CG LEU A 42 17.726 -0.938 -2.666 1.00 0.00 C ATOM 184 CD1 LEU A 42 18.236 -1.816 -3.799 1.00 0.00 C ATOM 185 CD2 LEU A 42 17.993 0.533 -2.969 1.00 0.00 C ATOM 0 H LEU A 42 16.556 -1.593 0.029 1.00 0.00 H new ATOM 0 HA LEU A 42 15.673 0.686 -1.548 1.00 0.00 H new ATOM 0 HB2 LEU A 42 16.096 -2.248 -2.193 1.00 0.00 H new ATOM 0 HB3 LEU A 42 15.697 -1.000 -3.357 1.00 0.00 H new ATOM 0 HG LEU A 42 18.264 -1.196 -1.754 1.00 0.00 H new ATOM 0 HD11 LEU A 42 19.297 -1.625 -3.958 1.00 0.00 H new ATOM 0 HD12 LEU A 42 18.090 -2.865 -3.540 1.00 0.00 H new ATOM 0 HD13 LEU A 42 17.686 -1.588 -4.712 1.00 0.00 H new ATOM 0 HD21 LEU A 42 19.060 0.682 -3.135 1.00 0.00 H new ATOM 0 HD22 LEU A 42 17.442 0.826 -3.863 1.00 0.00 H new ATOM 0 HD23 LEU A 42 17.668 1.143 -2.126 1.00 0.00 H new ATOM 197 N HIS A 43 13.760 -1.736 -0.544 1.00 0.00 N ATOM 198 CA HIS A 43 12.383 -2.172 -0.467 1.00 0.00 C ATOM 199 C HIS A 43 11.689 -1.486 0.668 1.00 0.00 C ATOM 200 O HIS A 43 11.674 -1.971 1.803 1.00 0.00 O ATOM 201 CB HIS A 43 12.235 -3.691 -0.335 1.00 0.00 C ATOM 202 CG HIS A 43 12.896 -4.481 -1.431 1.00 0.00 C ATOM 203 ND1 HIS A 43 12.314 -4.701 -2.642 1.00 0.00 N ATOM 204 CD2 HIS A 43 14.092 -5.114 -1.476 1.00 0.00 C ATOM 205 CE1 HIS A 43 13.103 -5.434 -3.388 1.00 0.00 C ATOM 206 NE2 HIS A 43 14.191 -5.696 -2.706 1.00 0.00 N ATOM 0 H HIS A 43 14.419 -2.302 -0.010 1.00 0.00 H new ATOM 0 HA HIS A 43 11.915 -1.895 -1.412 1.00 0.00 H new ATOM 0 HB2 HIS A 43 12.653 -4.002 0.622 1.00 0.00 H new ATOM 0 HB3 HIS A 43 11.174 -3.939 -0.315 1.00 0.00 H new ATOM 0 HD2 HIS A 43 14.829 -5.151 -0.687 1.00 0.00 H new ATOM 0 HE1 HIS A 43 12.893 -5.766 -4.394 1.00 0.00 H new ATOM 0 HE2 HIS A 43 14.983 -6.245 -3.040 1.00 0.00 H new ATOM 215 N ARG A 44 11.186 -0.340 0.383 1.00 0.00 N ATOM 216 CA ARG A 44 10.485 0.428 1.349 1.00 0.00 C ATOM 217 C ARG A 44 9.214 1.003 0.812 1.00 0.00 C ATOM 218 O ARG A 44 9.044 1.150 -0.400 1.00 0.00 O ATOM 219 CB ARG A 44 11.389 1.525 1.958 1.00 0.00 C ATOM 220 CG ARG A 44 12.169 2.432 0.979 1.00 0.00 C ATOM 221 CD ARG A 44 11.290 3.329 0.109 1.00 0.00 C ATOM 222 NE ARG A 44 12.098 4.205 -0.748 1.00 0.00 N ATOM 223 CZ ARG A 44 11.632 4.963 -1.752 1.00 0.00 C ATOM 224 NH1 ARG A 44 10.348 4.920 -2.089 1.00 0.00 N ATOM 225 NH2 ARG A 44 12.463 5.740 -2.434 1.00 0.00 N ATOM 0 H ARG A 44 11.249 0.097 -0.537 1.00 0.00 H new ATOM 0 HA ARG A 44 10.202 -0.257 2.149 1.00 0.00 H new ATOM 0 HB2 ARG A 44 10.767 2.164 2.585 1.00 0.00 H new ATOM 0 HB3 ARG A 44 12.111 1.040 2.615 1.00 0.00 H new ATOM 0 HG2 ARG A 44 12.852 3.059 1.551 1.00 0.00 H new ATOM 0 HG3 ARG A 44 12.780 1.804 0.330 1.00 0.00 H new ATOM 0 HD2 ARG A 44 10.639 2.712 -0.510 1.00 0.00 H new ATOM 0 HD3 ARG A 44 10.645 3.935 0.745 1.00 0.00 H new ATOM 0 HE ARG A 44 13.101 4.240 -0.564 1.00 0.00 H new ATOM 0 HH11 ARG A 44 9.708 4.307 -1.583 1.00 0.00 H new ATOM 0 HH12 ARG A 44 10.002 5.500 -2.854 1.00 0.00 H new ATOM 0 HH21 ARG A 44 13.454 5.760 -2.195 1.00 0.00 H new ATOM 0 HH22 ARG A 44 12.111 6.317 -3.198 1.00 0.00 H new ATOM 239 N CYS A 45 8.312 1.274 1.704 1.00 0.00 N ATOM 240 CA CYS A 45 7.108 1.988 1.375 1.00 0.00 C ATOM 241 C CYS A 45 7.350 3.434 1.733 1.00 0.00 C ATOM 242 O CYS A 45 7.562 3.750 2.906 1.00 0.00 O ATOM 243 CB CYS A 45 5.886 1.418 2.131 1.00 0.00 C ATOM 244 SG CYS A 45 4.313 2.349 1.901 1.00 0.00 S ATOM 0 H CYS A 45 8.386 1.007 2.686 1.00 0.00 H new ATOM 0 HA CYS A 45 6.878 1.885 0.315 1.00 0.00 H new ATOM 0 HB2 CYS A 45 5.729 0.388 1.811 1.00 0.00 H new ATOM 0 HB3 CYS A 45 6.119 1.389 3.195 1.00 0.00 H new ATOM 0 HG CYS A 45 3.816 2.656 3.063 1.00 0.00 H new ATOM 249 N LEU A 46 7.323 4.299 0.748 1.00 0.00 N ATOM 250 CA LEU A 46 7.610 5.698 0.925 1.00 0.00 C ATOM 251 C LEU A 46 6.551 6.328 1.781 1.00 0.00 C ATOM 252 O LEU A 46 6.840 7.139 2.659 1.00 0.00 O ATOM 253 CB LEU A 46 7.657 6.372 -0.438 1.00 0.00 C ATOM 254 CG LEU A 46 8.014 7.833 -0.454 1.00 0.00 C ATOM 255 CD1 LEU A 46 9.403 8.066 0.136 1.00 0.00 C ATOM 256 CD2 LEU A 46 7.911 8.405 -1.854 1.00 0.00 C ATOM 0 H LEU A 46 7.097 4.044 -0.214 1.00 0.00 H new ATOM 0 HA LEU A 46 8.574 5.818 1.419 1.00 0.00 H new ATOM 0 HB2 LEU A 46 8.378 5.838 -1.057 1.00 0.00 H new ATOM 0 HB3 LEU A 46 6.682 6.254 -0.910 1.00 0.00 H new ATOM 0 HG LEU A 46 7.294 8.359 0.173 1.00 0.00 H new ATOM 0 HD11 LEU A 46 9.635 9.131 0.112 1.00 0.00 H new ATOM 0 HD12 LEU A 46 9.424 7.714 1.167 1.00 0.00 H new ATOM 0 HD13 LEU A 46 10.143 7.520 -0.449 1.00 0.00 H new ATOM 0 HD21 LEU A 46 8.175 9.462 -1.835 1.00 0.00 H new ATOM 0 HD22 LEU A 46 8.594 7.872 -2.516 1.00 0.00 H new ATOM 0 HD23 LEU A 46 6.890 8.292 -2.219 1.00 0.00 H new ATOM 268 N ALA A 47 5.331 5.907 1.550 1.00 0.00 N ATOM 269 CA ALA A 47 4.177 6.401 2.289 1.00 0.00 C ATOM 270 C ALA A 47 4.257 6.065 3.790 1.00 0.00 C ATOM 271 O ALA A 47 3.557 6.660 4.594 1.00 0.00 O ATOM 272 CB ALA A 47 2.890 5.858 1.686 1.00 0.00 C ATOM 0 H ALA A 47 5.102 5.209 0.842 1.00 0.00 H new ATOM 0 HA ALA A 47 4.179 7.488 2.205 1.00 0.00 H new ATOM 0 HB1 ALA A 47 2.037 6.236 2.249 1.00 0.00 H new ATOM 0 HB2 ALA A 47 2.811 6.180 0.648 1.00 0.00 H new ATOM 0 HB3 ALA A 47 2.899 4.769 1.729 1.00 0.00 H new ATOM 278 N CYS A 48 5.105 5.106 4.155 1.00 0.00 N ATOM 279 CA CYS A 48 5.249 4.744 5.557 1.00 0.00 C ATOM 280 C CYS A 48 6.634 5.004 6.099 1.00 0.00 C ATOM 281 O CYS A 48 6.847 4.923 7.308 1.00 0.00 O ATOM 282 CB CYS A 48 4.790 3.305 5.820 1.00 0.00 C ATOM 283 SG CYS A 48 3.111 3.104 5.465 1.00 0.00 S ATOM 0 H CYS A 48 5.692 4.576 3.511 1.00 0.00 H new ATOM 0 HA CYS A 48 4.585 5.407 6.111 1.00 0.00 H new ATOM 0 HB2 CYS A 48 5.377 2.617 5.211 1.00 0.00 H new ATOM 0 HB3 CYS A 48 4.977 3.047 6.862 1.00 0.00 H new ATOM 0 HG CYS A 48 2.918 1.936 4.928 1.00 0.00 H new ATOM 288 N ALA A 49 7.573 5.311 5.198 1.00 0.00 N ATOM 289 CA ALA A 49 8.981 5.564 5.540 1.00 0.00 C ATOM 290 C ALA A 49 9.619 4.340 6.207 1.00 0.00 C ATOM 291 O ALA A 49 10.688 4.428 6.794 1.00 0.00 O ATOM 292 CB ALA A 49 9.121 6.806 6.424 1.00 0.00 C ATOM 0 H ALA A 49 7.377 5.392 4.200 1.00 0.00 H new ATOM 0 HA ALA A 49 9.517 5.754 4.610 1.00 0.00 H new ATOM 0 HB1 ALA A 49 10.173 6.968 6.660 1.00 0.00 H new ATOM 0 HB2 ALA A 49 8.730 7.675 5.895 1.00 0.00 H new ATOM 0 HB3 ALA A 49 8.560 6.661 7.347 1.00 0.00 H new ATOM 298 N ARG A 50 8.985 3.194 6.053 1.00 0.00 N ATOM 299 CA ARG A 50 9.450 1.979 6.675 1.00 0.00 C ATOM 300 C ARG A 50 10.090 1.107 5.649 1.00 0.00 C ATOM 301 O ARG A 50 9.624 1.029 4.499 1.00 0.00 O ATOM 302 CB ARG A 50 8.310 1.201 7.349 1.00 0.00 C ATOM 303 CG ARG A 50 7.574 1.945 8.455 1.00 0.00 C ATOM 304 CD ARG A 50 8.486 2.317 9.617 1.00 0.00 C ATOM 305 NE ARG A 50 9.055 1.145 10.303 1.00 0.00 N ATOM 306 CZ ARG A 50 9.824 1.200 11.409 1.00 0.00 C ATOM 307 NH1 ARG A 50 10.123 2.373 11.960 1.00 0.00 N ATOM 308 NH2 ARG A 50 10.287 0.081 11.951 1.00 0.00 N ATOM 0 H ARG A 50 8.138 3.083 5.496 1.00 0.00 H new ATOM 0 HA ARG A 50 10.169 2.260 7.445 1.00 0.00 H new ATOM 0 HB2 ARG A 50 7.588 0.914 6.585 1.00 0.00 H new ATOM 0 HB3 ARG A 50 8.718 0.279 7.764 1.00 0.00 H new ATOM 0 HG2 ARG A 50 7.127 2.850 8.044 1.00 0.00 H new ATOM 0 HG3 ARG A 50 6.757 1.325 8.823 1.00 0.00 H new ATOM 0 HD2 ARG A 50 9.298 2.944 9.248 1.00 0.00 H new ATOM 0 HD3 ARG A 50 7.924 2.914 10.336 1.00 0.00 H new ATOM 0 HE ARG A 50 8.853 0.224 9.913 1.00 0.00 H new ATOM 0 HH11 ARG A 50 9.770 3.236 11.546 1.00 0.00 H new ATOM 0 HH12 ARG A 50 10.705 2.410 12.797 1.00 0.00 H new ATOM 0 HH21 ARG A 50 10.061 -0.821 11.531 1.00 0.00 H new ATOM 0 HH22 ARG A 50 10.869 0.122 12.788 1.00 0.00 H new ATOM 322 N TYR A 51 11.129 0.459 6.055 1.00 0.00 N ATOM 323 CA TYR A 51 11.886 -0.409 5.239 1.00 0.00 C ATOM 324 C TYR A 51 11.556 -1.822 5.633 1.00 0.00 C ATOM 325 O TYR A 51 11.453 -2.122 6.820 1.00 0.00 O ATOM 326 CB TYR A 51 13.360 -0.147 5.501 1.00 0.00 C ATOM 327 CG TYR A 51 13.839 1.245 5.152 1.00 0.00 C ATOM 328 CD1 TYR A 51 13.755 2.288 6.067 1.00 0.00 C ATOM 329 CD2 TYR A 51 14.381 1.513 3.912 1.00 0.00 C ATOM 330 CE1 TYR A 51 14.196 3.552 5.751 1.00 0.00 C ATOM 331 CE2 TYR A 51 14.824 2.775 3.587 1.00 0.00 C ATOM 332 CZ TYR A 51 14.729 3.788 4.507 1.00 0.00 C ATOM 333 OH TYR A 51 15.175 5.047 4.181 1.00 0.00 O ATOM 0 H TYR A 51 11.484 0.528 7.009 1.00 0.00 H new ATOM 0 HA TYR A 51 11.663 -0.250 4.184 1.00 0.00 H new ATOM 0 HB2 TYR A 51 13.563 -0.330 6.556 1.00 0.00 H new ATOM 0 HB3 TYR A 51 13.947 -0.869 4.934 1.00 0.00 H new ATOM 0 HD1 TYR A 51 13.335 2.102 7.045 1.00 0.00 H new ATOM 0 HD2 TYR A 51 14.459 0.719 3.184 1.00 0.00 H new ATOM 0 HE1 TYR A 51 14.124 4.351 6.474 1.00 0.00 H new ATOM 0 HE2 TYR A 51 15.245 2.967 2.611 1.00 0.00 H new ATOM 0 HH TYR A 51 15.523 5.044 3.265 1.00 0.00 H new ATOM 343 N PHE A 52 11.381 -2.680 4.670 1.00 0.00 N ATOM 344 CA PHE A 52 11.011 -4.045 4.953 1.00 0.00 C ATOM 345 C PHE A 52 12.119 -4.954 4.512 1.00 0.00 C ATOM 346 O PHE A 52 12.754 -4.696 3.496 1.00 0.00 O ATOM 347 CB PHE A 52 9.704 -4.397 4.253 1.00 0.00 C ATOM 348 CG PHE A 52 8.562 -3.487 4.645 1.00 0.00 C ATOM 349 CD1 PHE A 52 8.389 -2.264 4.017 1.00 0.00 C ATOM 350 CD2 PHE A 52 7.676 -3.849 5.638 1.00 0.00 C ATOM 351 CE1 PHE A 52 7.361 -1.424 4.370 1.00 0.00 C ATOM 352 CE2 PHE A 52 6.638 -3.008 5.995 1.00 0.00 C ATOM 353 CZ PHE A 52 6.486 -1.792 5.357 1.00 0.00 C ATOM 0 H PHE A 52 11.488 -2.463 3.679 1.00 0.00 H new ATOM 0 HA PHE A 52 10.856 -4.168 6.025 1.00 0.00 H new ATOM 0 HB2 PHE A 52 9.850 -4.344 3.174 1.00 0.00 H new ATOM 0 HB3 PHE A 52 9.438 -5.427 4.488 1.00 0.00 H new ATOM 0 HD1 PHE A 52 9.074 -1.966 3.237 1.00 0.00 H new ATOM 0 HD2 PHE A 52 7.794 -4.797 6.141 1.00 0.00 H new ATOM 0 HE1 PHE A 52 7.243 -0.474 3.870 1.00 0.00 H new ATOM 0 HE2 PHE A 52 5.947 -3.301 6.772 1.00 0.00 H new ATOM 0 HZ PHE A 52 5.678 -1.132 5.636 1.00 0.00 H new ATOM 363 N ILE A 53 12.342 -6.023 5.257 1.00 0.00 N ATOM 364 CA ILE A 53 13.460 -6.915 5.034 1.00 0.00 C ATOM 365 C ILE A 53 13.408 -7.605 3.678 1.00 0.00 C ATOM 366 O ILE A 53 14.442 -7.995 3.132 1.00 0.00 O ATOM 367 CB ILE A 53 13.593 -7.961 6.158 1.00 0.00 C ATOM 368 CG1 ILE A 53 12.340 -8.859 6.240 1.00 0.00 C ATOM 369 CG2 ILE A 53 13.875 -7.277 7.496 1.00 0.00 C ATOM 370 CD1 ILE A 53 12.426 -9.958 7.283 1.00 0.00 C ATOM 0 H ILE A 53 11.746 -6.296 6.039 1.00 0.00 H new ATOM 0 HA ILE A 53 14.346 -6.280 5.043 1.00 0.00 H new ATOM 0 HB ILE A 53 14.439 -8.606 5.922 1.00 0.00 H new ATOM 0 HG12 ILE A 53 11.474 -8.235 6.458 1.00 0.00 H new ATOM 0 HG13 ILE A 53 12.168 -9.313 5.264 1.00 0.00 H new ATOM 0 HG21 ILE A 53 13.966 -8.031 8.278 1.00 0.00 H new ATOM 0 HG22 ILE A 53 14.805 -6.712 7.427 1.00 0.00 H new ATOM 0 HG23 ILE A 53 13.056 -6.600 7.738 1.00 0.00 H new ATOM 0 HD11 ILE A 53 11.505 -10.541 7.274 1.00 0.00 H new ATOM 0 HD12 ILE A 53 13.270 -10.609 7.057 1.00 0.00 H new ATOM 0 HD13 ILE A 53 12.565 -9.514 8.269 1.00 0.00 H new ATOM 382 N ASP A 54 12.226 -7.744 3.134 1.00 0.00 N ATOM 383 CA ASP A 54 12.079 -8.353 1.839 1.00 0.00 C ATOM 384 C ASP A 54 10.945 -7.695 1.113 1.00 0.00 C ATOM 385 O ASP A 54 10.010 -7.193 1.753 1.00 0.00 O ATOM 386 CB ASP A 54 11.852 -9.873 1.959 1.00 0.00 C ATOM 387 CG ASP A 54 11.730 -10.561 0.616 1.00 0.00 C ATOM 388 OD1 ASP A 54 12.767 -10.871 0.001 1.00 0.00 O ATOM 389 OD2 ASP A 54 10.604 -10.811 0.165 1.00 0.00 O ATOM 0 H ASP A 54 11.353 -7.444 3.568 1.00 0.00 H new ATOM 0 HA ASP A 54 12.999 -8.211 1.272 1.00 0.00 H new ATOM 0 HB2 ASP A 54 12.679 -10.316 2.514 1.00 0.00 H new ATOM 0 HB3 ASP A 54 10.946 -10.055 2.538 1.00 0.00 H new ATOM 394 N SER A 55 11.021 -7.688 -0.197 1.00 0.00 N ATOM 395 CA SER A 55 10.023 -7.094 -1.054 1.00 0.00 C ATOM 396 C SER A 55 8.644 -7.696 -0.806 1.00 0.00 C ATOM 397 O SER A 55 7.649 -7.001 -0.879 1.00 0.00 O ATOM 398 CB SER A 55 10.462 -7.295 -2.499 1.00 0.00 C ATOM 399 OG SER A 55 10.757 -8.657 -2.748 1.00 0.00 O ATOM 0 H SER A 55 11.798 -8.106 -0.709 1.00 0.00 H new ATOM 0 HA SER A 55 9.938 -6.029 -0.836 1.00 0.00 H new ATOM 0 HB2 SER A 55 9.674 -6.959 -3.174 1.00 0.00 H new ATOM 0 HB3 SER A 55 11.341 -6.684 -2.706 1.00 0.00 H new ATOM 0 HG SER A 55 11.035 -8.766 -3.681 1.00 0.00 H new ATOM 405 N THR A 56 8.605 -8.975 -0.463 1.00 0.00 N ATOM 406 CA THR A 56 7.362 -9.659 -0.208 1.00 0.00 C ATOM 407 C THR A 56 6.684 -9.094 1.052 1.00 0.00 C ATOM 408 O THR A 56 5.466 -9.002 1.121 1.00 0.00 O ATOM 409 CB THR A 56 7.608 -11.154 -0.059 1.00 0.00 C ATOM 410 OG1 THR A 56 8.381 -11.606 -1.194 1.00 0.00 O ATOM 411 CG2 THR A 56 6.304 -11.935 0.002 1.00 0.00 C ATOM 0 H THR A 56 9.434 -9.559 -0.356 1.00 0.00 H new ATOM 0 HA THR A 56 6.695 -9.499 -1.055 1.00 0.00 H new ATOM 0 HB THR A 56 8.144 -11.327 0.874 1.00 0.00 H new ATOM 0 HG1 THR A 56 9.335 -11.465 -1.017 1.00 0.00 H new ATOM 0 HG21 THR A 56 6.521 -12.998 0.108 1.00 0.00 H new ATOM 0 HG22 THR A 56 5.717 -11.597 0.856 1.00 0.00 H new ATOM 0 HG23 THR A 56 5.738 -11.770 -0.915 1.00 0.00 H new ATOM 419 N ASN A 57 7.490 -8.670 2.027 1.00 0.00 N ATOM 420 CA ASN A 57 6.982 -8.067 3.232 1.00 0.00 C ATOM 421 C ASN A 57 6.402 -6.724 2.912 1.00 0.00 C ATOM 422 O ASN A 57 5.333 -6.360 3.388 1.00 0.00 O ATOM 423 CB ASN A 57 8.094 -7.936 4.272 1.00 0.00 C ATOM 424 CG ASN A 57 8.443 -9.233 4.962 1.00 0.00 C ATOM 425 OD1 ASN A 57 7.852 -9.588 5.982 1.00 0.00 O ATOM 426 ND2 ASN A 57 9.405 -9.935 4.436 1.00 0.00 N ATOM 0 H ASN A 57 8.507 -8.740 1.992 1.00 0.00 H new ATOM 0 HA ASN A 57 6.201 -8.703 3.649 1.00 0.00 H new ATOM 0 HB2 ASN A 57 8.987 -7.542 3.787 1.00 0.00 H new ATOM 0 HB3 ASN A 57 7.791 -7.206 5.023 1.00 0.00 H new ATOM 0 HD21 ASN A 57 9.693 -10.812 4.870 1.00 0.00 H new ATOM 0 HD22 ASN A 57 9.871 -9.608 3.590 1.00 0.00 H new ATOM 433 N LEU A 58 7.105 -6.013 2.080 1.00 0.00 N ATOM 434 CA LEU A 58 6.694 -4.725 1.614 1.00 0.00 C ATOM 435 C LEU A 58 5.379 -4.828 0.820 1.00 0.00 C ATOM 436 O LEU A 58 4.428 -4.091 1.081 1.00 0.00 O ATOM 437 CB LEU A 58 7.875 -4.089 0.822 1.00 0.00 C ATOM 438 CG LEU A 58 7.642 -2.786 0.066 1.00 0.00 C ATOM 439 CD1 LEU A 58 6.986 -3.028 -1.263 1.00 0.00 C ATOM 440 CD2 LEU A 58 6.849 -1.818 0.910 1.00 0.00 C ATOM 0 H LEU A 58 8.000 -6.321 1.699 1.00 0.00 H new ATOM 0 HA LEU A 58 6.466 -4.059 2.446 1.00 0.00 H new ATOM 0 HB2 LEU A 58 8.690 -3.920 1.526 1.00 0.00 H new ATOM 0 HB3 LEU A 58 8.225 -4.829 0.102 1.00 0.00 H new ATOM 0 HG LEU A 58 8.614 -2.336 -0.138 1.00 0.00 H new ATOM 0 HD11 LEU A 58 6.836 -2.077 -1.773 1.00 0.00 H new ATOM 0 HD12 LEU A 58 7.623 -3.670 -1.872 1.00 0.00 H new ATOM 0 HD13 LEU A 58 6.022 -3.514 -1.110 1.00 0.00 H new ATOM 0 HD21 LEU A 58 6.693 -0.894 0.354 1.00 0.00 H new ATOM 0 HD22 LEU A 58 5.884 -2.259 1.160 1.00 0.00 H new ATOM 0 HD23 LEU A 58 7.397 -1.601 1.827 1.00 0.00 H new ATOM 452 N LYS A 59 5.348 -5.729 -0.124 1.00 0.00 N ATOM 453 CA LYS A 59 4.137 -5.986 -0.927 1.00 0.00 C ATOM 454 C LYS A 59 2.950 -6.423 -0.061 1.00 0.00 C ATOM 455 O LYS A 59 1.819 -5.950 -0.262 1.00 0.00 O ATOM 456 CB LYS A 59 4.389 -7.020 -2.022 1.00 0.00 C ATOM 457 CG LYS A 59 5.411 -6.598 -3.053 1.00 0.00 C ATOM 458 CD LYS A 59 5.553 -7.643 -4.138 1.00 0.00 C ATOM 459 CE LYS A 59 6.581 -7.224 -5.162 1.00 0.00 C ATOM 460 NZ LYS A 59 6.684 -8.193 -6.273 1.00 0.00 N ATOM 0 H LYS A 59 6.146 -6.314 -0.374 1.00 0.00 H new ATOM 0 HA LYS A 59 3.882 -5.037 -1.399 1.00 0.00 H new ATOM 0 HB2 LYS A 59 4.720 -7.949 -1.559 1.00 0.00 H new ATOM 0 HB3 LYS A 59 3.447 -7.234 -2.527 1.00 0.00 H new ATOM 0 HG2 LYS A 59 5.114 -5.647 -3.496 1.00 0.00 H new ATOM 0 HG3 LYS A 59 6.375 -6.438 -2.570 1.00 0.00 H new ATOM 0 HD2 LYS A 59 5.843 -8.595 -3.695 1.00 0.00 H new ATOM 0 HD3 LYS A 59 4.591 -7.799 -4.626 1.00 0.00 H new ATOM 0 HE2 LYS A 59 6.318 -6.244 -5.559 1.00 0.00 H new ATOM 0 HE3 LYS A 59 7.553 -7.122 -4.679 1.00 0.00 H new ATOM 0 HZ1 LYS A 59 7.400 -7.867 -6.953 1.00 0.00 H new ATOM 0 HZ2 LYS A 59 6.960 -9.123 -5.898 1.00 0.00 H new ATOM 0 HZ3 LYS A 59 5.764 -8.272 -6.751 1.00 0.00 H new ATOM 474 N THR A 60 3.197 -7.310 0.903 1.00 0.00 N ATOM 475 CA THR A 60 2.145 -7.769 1.806 1.00 0.00 C ATOM 476 C THR A 60 1.640 -6.600 2.663 1.00 0.00 C ATOM 477 O THR A 60 0.461 -6.524 3.012 1.00 0.00 O ATOM 478 CB THR A 60 2.637 -8.924 2.694 1.00 0.00 C ATOM 479 OG1 THR A 60 3.130 -9.986 1.855 1.00 0.00 O ATOM 480 CG2 THR A 60 1.519 -9.477 3.569 1.00 0.00 C ATOM 0 H THR A 60 4.113 -7.723 1.077 1.00 0.00 H new ATOM 0 HA THR A 60 1.318 -8.147 1.204 1.00 0.00 H new ATOM 0 HB THR A 60 3.424 -8.538 3.342 1.00 0.00 H new ATOM 0 HG1 THR A 60 4.096 -9.880 1.727 1.00 0.00 H new ATOM 0 HG21 THR A 60 1.906 -10.291 4.182 1.00 0.00 H new ATOM 0 HG22 THR A 60 1.138 -8.686 4.215 1.00 0.00 H new ATOM 0 HG23 THR A 60 0.713 -9.850 2.937 1.00 0.00 H new ATOM 488 N HIS A 61 2.536 -5.677 2.953 1.00 0.00 N ATOM 489 CA HIS A 61 2.212 -4.458 3.671 1.00 0.00 C ATOM 490 C HIS A 61 1.146 -3.628 2.944 1.00 0.00 C ATOM 491 O HIS A 61 0.358 -2.921 3.579 1.00 0.00 O ATOM 492 CB HIS A 61 3.498 -3.623 3.956 1.00 0.00 C ATOM 493 CG HIS A 61 3.241 -2.169 4.246 1.00 0.00 C ATOM 494 ND1 HIS A 61 2.623 -1.716 5.378 1.00 0.00 N ATOM 495 CD2 HIS A 61 3.430 -1.077 3.468 1.00 0.00 C ATOM 496 CE1 HIS A 61 2.437 -0.425 5.272 1.00 0.00 C ATOM 497 NE2 HIS A 61 2.913 -0.022 4.148 1.00 0.00 N ATOM 0 H HIS A 61 3.520 -5.752 2.694 1.00 0.00 H new ATOM 0 HA HIS A 61 1.781 -4.747 4.630 1.00 0.00 H new ATOM 0 HB2 HIS A 61 4.022 -4.063 4.804 1.00 0.00 H new ATOM 0 HB3 HIS A 61 4.164 -3.698 3.096 1.00 0.00 H new ATOM 0 HD1 HIS A 61 2.351 -2.291 6.176 1.00 0.00 H new ATOM 0 HD2 HIS A 61 3.900 -1.051 2.496 1.00 0.00 H new ATOM 0 HE1 HIS A 61 1.960 0.202 6.011 1.00 0.00 H new ATOM 505 N PHE A 62 1.100 -3.706 1.634 1.00 0.00 N ATOM 506 CA PHE A 62 0.132 -2.906 0.933 1.00 0.00 C ATOM 507 C PHE A 62 -1.210 -3.609 0.867 1.00 0.00 C ATOM 508 O PHE A 62 -2.128 -3.101 0.273 1.00 0.00 O ATOM 509 CB PHE A 62 0.553 -2.512 -0.476 1.00 0.00 C ATOM 510 CG PHE A 62 1.901 -1.915 -0.623 1.00 0.00 C ATOM 511 CD1 PHE A 62 2.267 -0.782 0.081 1.00 0.00 C ATOM 512 CD2 PHE A 62 2.797 -2.482 -1.490 1.00 0.00 C ATOM 513 CE1 PHE A 62 3.523 -0.238 -0.077 1.00 0.00 C ATOM 514 CE2 PHE A 62 4.037 -1.951 -1.662 1.00 0.00 C ATOM 515 CZ PHE A 62 4.418 -0.831 -0.960 1.00 0.00 C ATOM 0 H PHE A 62 1.699 -4.293 1.053 1.00 0.00 H new ATOM 0 HA PHE A 62 0.054 -1.987 1.514 1.00 0.00 H new ATOM 0 HB2 PHE A 62 0.503 -3.399 -1.107 1.00 0.00 H new ATOM 0 HB3 PHE A 62 -0.178 -1.803 -0.864 1.00 0.00 H new ATOM 0 HD1 PHE A 62 1.564 -0.321 0.759 1.00 0.00 H new ATOM 0 HD2 PHE A 62 2.514 -3.364 -2.045 1.00 0.00 H new ATOM 0 HE1 PHE A 62 3.810 0.642 0.480 1.00 0.00 H new ATOM 0 HE2 PHE A 62 4.727 -2.411 -2.354 1.00 0.00 H new ATOM 0 HZ PHE A 62 5.406 -0.415 -1.094 1.00 0.00 H new ATOM 525 N ARG A 63 -1.336 -4.777 1.501 1.00 0.00 N ATOM 526 CA ARG A 63 -2.633 -5.469 1.525 1.00 0.00 C ATOM 527 C ARG A 63 -3.650 -4.693 2.349 1.00 0.00 C ATOM 528 O ARG A 63 -4.844 -5.030 2.389 1.00 0.00 O ATOM 529 CB ARG A 63 -2.515 -6.928 1.963 1.00 0.00 C ATOM 530 CG ARG A 63 -1.726 -7.789 0.984 1.00 0.00 C ATOM 531 CD ARG A 63 -2.396 -7.824 -0.388 1.00 0.00 C ATOM 532 NE ARG A 63 -1.627 -8.604 -1.353 1.00 0.00 N ATOM 533 CZ ARG A 63 -2.058 -8.962 -2.570 1.00 0.00 C ATOM 534 NH1 ARG A 63 -3.299 -8.671 -2.969 1.00 0.00 N ATOM 535 NH2 ARG A 63 -1.248 -9.627 -3.379 1.00 0.00 N ATOM 0 H ARG A 63 -0.581 -5.255 1.993 1.00 0.00 H new ATOM 0 HA ARG A 63 -3.001 -5.501 0.499 1.00 0.00 H new ATOM 0 HB2 ARG A 63 -2.035 -6.969 2.941 1.00 0.00 H new ATOM 0 HB3 ARG A 63 -3.514 -7.347 2.081 1.00 0.00 H new ATOM 0 HG2 ARG A 63 -0.713 -7.398 0.887 1.00 0.00 H new ATOM 0 HG3 ARG A 63 -1.640 -8.803 1.375 1.00 0.00 H new ATOM 0 HD2 ARG A 63 -3.395 -8.249 -0.293 1.00 0.00 H new ATOM 0 HD3 ARG A 63 -2.517 -6.806 -0.759 1.00 0.00 H new ATOM 0 HE ARG A 63 -0.690 -8.899 -1.080 1.00 0.00 H new ATOM 0 HH11 ARG A 63 -3.931 -8.170 -2.345 1.00 0.00 H new ATOM 0 HH12 ARG A 63 -3.614 -8.949 -3.898 1.00 0.00 H new ATOM 0 HH21 ARG A 63 -0.304 -9.863 -3.074 1.00 0.00 H new ATOM 0 HH22 ARG A 63 -1.568 -9.903 -4.307 1.00 0.00 H new ATOM 549 N SER A 64 -3.161 -3.663 3.006 1.00 0.00 N ATOM 550 CA SER A 64 -3.971 -2.697 3.652 1.00 0.00 C ATOM 551 C SER A 64 -4.627 -1.846 2.543 1.00 0.00 C ATOM 552 O SER A 64 -4.001 -0.945 1.956 1.00 0.00 O ATOM 553 CB SER A 64 -3.090 -1.833 4.581 1.00 0.00 C ATOM 554 OG SER A 64 -3.827 -0.818 5.244 1.00 0.00 O ATOM 0 H SER A 64 -2.161 -3.485 3.098 1.00 0.00 H new ATOM 0 HA SER A 64 -4.743 -3.158 4.268 1.00 0.00 H new ATOM 0 HB2 SER A 64 -2.613 -2.474 5.323 1.00 0.00 H new ATOM 0 HB3 SER A 64 -2.293 -1.375 3.996 1.00 0.00 H new ATOM 0 HG SER A 64 -3.226 -0.301 5.820 1.00 0.00 H new ATOM 560 N LYS A 65 -5.853 -2.191 2.214 1.00 0.00 N ATOM 561 CA LYS A 65 -6.602 -1.536 1.149 1.00 0.00 C ATOM 562 C LYS A 65 -6.908 -0.072 1.465 1.00 0.00 C ATOM 563 O LYS A 65 -7.071 0.741 0.558 1.00 0.00 O ATOM 564 CB LYS A 65 -7.880 -2.327 0.744 1.00 0.00 C ATOM 565 CG LYS A 65 -8.968 -2.513 1.821 1.00 0.00 C ATOM 566 CD LYS A 65 -8.493 -3.332 3.015 1.00 0.00 C ATOM 567 CE LYS A 65 -9.613 -3.603 3.994 1.00 0.00 C ATOM 568 NZ LYS A 65 -10.694 -4.403 3.385 1.00 0.00 N ATOM 0 H LYS A 65 -6.367 -2.939 2.678 1.00 0.00 H new ATOM 0 HA LYS A 65 -5.949 -1.536 0.277 1.00 0.00 H new ATOM 0 HB2 LYS A 65 -8.333 -1.822 -0.109 1.00 0.00 H new ATOM 0 HB3 LYS A 65 -7.571 -3.315 0.403 1.00 0.00 H new ATOM 0 HG2 LYS A 65 -9.299 -1.534 2.168 1.00 0.00 H new ATOM 0 HG3 LYS A 65 -9.834 -3.002 1.374 1.00 0.00 H new ATOM 0 HD2 LYS A 65 -8.080 -4.278 2.665 1.00 0.00 H new ATOM 0 HD3 LYS A 65 -7.688 -2.801 3.522 1.00 0.00 H new ATOM 0 HE2 LYS A 65 -9.217 -4.129 4.862 1.00 0.00 H new ATOM 0 HE3 LYS A 65 -10.019 -2.657 4.352 1.00 0.00 H new ATOM 0 HZ1 LYS A 65 -11.280 -4.823 4.135 1.00 0.00 H new ATOM 0 HZ2 LYS A 65 -11.284 -3.791 2.787 1.00 0.00 H new ATOM 0 HZ3 LYS A 65 -10.281 -5.160 2.804 1.00 0.00 H new ATOM 582 N ASP A 66 -6.964 0.258 2.745 1.00 0.00 N ATOM 583 CA ASP A 66 -7.170 1.644 3.198 1.00 0.00 C ATOM 584 C ASP A 66 -5.967 2.473 2.816 1.00 0.00 C ATOM 585 O ASP A 66 -6.073 3.650 2.462 1.00 0.00 O ATOM 586 CB ASP A 66 -7.335 1.680 4.715 1.00 0.00 C ATOM 587 CG ASP A 66 -7.496 3.079 5.274 1.00 0.00 C ATOM 588 OD1 ASP A 66 -8.650 3.581 5.356 1.00 0.00 O ATOM 589 OD2 ASP A 66 -6.475 3.703 5.655 1.00 0.00 O ATOM 0 H ASP A 66 -6.870 -0.416 3.504 1.00 0.00 H new ATOM 0 HA ASP A 66 -8.069 2.044 2.728 1.00 0.00 H new ATOM 0 HB2 ASP A 66 -8.205 1.085 4.992 1.00 0.00 H new ATOM 0 HB3 ASP A 66 -6.467 1.210 5.178 1.00 0.00 H new ATOM 594 N HIS A 67 -4.837 1.835 2.867 1.00 0.00 N ATOM 595 CA HIS A 67 -3.566 2.442 2.552 1.00 0.00 C ATOM 596 C HIS A 67 -3.447 2.655 1.095 1.00 0.00 C ATOM 597 O HIS A 67 -3.060 3.700 0.665 1.00 0.00 O ATOM 598 CB HIS A 67 -2.468 1.528 2.988 1.00 0.00 C ATOM 599 CG HIS A 67 -1.121 2.028 2.868 1.00 0.00 C ATOM 600 ND1 HIS A 67 -0.811 3.330 3.186 1.00 0.00 N ATOM 601 CD2 HIS A 67 -0.023 1.345 2.848 1.00 0.00 C ATOM 602 CE1 HIS A 67 0.443 3.404 3.420 1.00 0.00 C ATOM 603 NE2 HIS A 67 0.964 2.229 3.238 1.00 0.00 N ATOM 0 H HIS A 67 -4.765 0.853 3.135 1.00 0.00 H new ATOM 0 HA HIS A 67 -3.496 3.401 3.066 1.00 0.00 H new ATOM 0 HB2 HIS A 67 -2.640 1.263 4.031 1.00 0.00 H new ATOM 0 HB3 HIS A 67 -2.542 0.608 2.409 1.00 0.00 H new ATOM 0 HD2 HIS A 67 0.097 0.305 2.583 1.00 0.00 H new ATOM 0 HE1 HIS A 67 0.979 4.293 3.719 1.00 0.00 H new ATOM 0 HE2 HIS A 67 1.949 1.995 3.363 1.00 0.00 H new ATOM 611 N LYS A 68 -3.754 1.666 0.334 1.00 0.00 N ATOM 612 CA LYS A 68 -3.648 1.824 -1.073 1.00 0.00 C ATOM 613 C LYS A 68 -4.695 2.794 -1.606 1.00 0.00 C ATOM 614 O LYS A 68 -4.481 3.457 -2.618 1.00 0.00 O ATOM 615 CB LYS A 68 -3.564 0.520 -1.794 1.00 0.00 C ATOM 616 CG LYS A 68 -2.340 -0.312 -1.371 1.00 0.00 C ATOM 617 CD LYS A 68 -2.146 -1.477 -2.352 1.00 0.00 C ATOM 618 CE LYS A 68 -3.341 -2.416 -2.374 1.00 0.00 C ATOM 619 NZ LYS A 68 -3.114 -3.577 -3.257 1.00 0.00 N ATOM 0 H LYS A 68 -4.076 0.752 0.654 1.00 0.00 H new ATOM 0 HA LYS A 68 -2.690 2.297 -1.288 1.00 0.00 H new ATOM 0 HB2 LYS A 68 -4.471 -0.054 -1.606 1.00 0.00 H new ATOM 0 HB3 LYS A 68 -3.520 0.705 -2.867 1.00 0.00 H new ATOM 0 HG2 LYS A 68 -1.449 0.316 -1.355 1.00 0.00 H new ATOM 0 HG3 LYS A 68 -2.479 -0.694 -0.360 1.00 0.00 H new ATOM 0 HD2 LYS A 68 -1.979 -1.082 -3.354 1.00 0.00 H new ATOM 0 HD3 LYS A 68 -1.252 -2.036 -2.077 1.00 0.00 H new ATOM 0 HE2 LYS A 68 -3.547 -2.765 -1.362 1.00 0.00 H new ATOM 0 HE3 LYS A 68 -4.224 -1.872 -2.710 1.00 0.00 H new ATOM 0 HZ1 LYS A 68 -3.952 -4.192 -3.244 1.00 0.00 H new ATOM 0 HZ2 LYS A 68 -2.943 -3.246 -4.228 1.00 0.00 H new ATOM 0 HZ3 LYS A 68 -2.287 -4.111 -2.922 1.00 0.00 H new