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= -3.89! USER MOD Set 1.2: A 48 CYS SG : rot 137:sc= 0.326 USER MOD Set 1.3: A 61 HIS : no HE2:sc= 0.454 K(o=-3.3,f=-5.8) USER MOD Set 1.4: A 67 HIS : no HD1:sc= -0.22 K(o=-3.3,f=-6.5) USER MOD Single : A 43 HIS : no HD1:sc= -2.11 X(o=-2.1,f=-2.6!) USER MOD Single : A 51 TYR OH : rot 130:sc= 0.0895 USER MOD Single : A 55 SER OG : rot 180:sc= 0 USER MOD Single : A 56 THR OG1 : rot 180:sc= 0 USER MOD Single : A 57 ASN : amide:sc= 0.973 K(o=0.97,f=-0.26) USER MOD Single : A 59 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 60 THR OG1 : rot 71:sc= 1.22 USER MOD Single : A 64 SER OG : rot 180:sc= 0 USER MOD Single : A 65 LYS NZ :NH3+ -171:sc= -0.0135 (180deg=-0.149) USER MOD Single : A 68 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 143 N PRO A 38 17.047 -2.326 6.816 1.00 0.00 N ATOM 144 CA PRO A 38 16.699 -3.762 6.882 1.00 0.00 C ATOM 145 C PRO A 38 16.768 -4.563 5.583 1.00 0.00 C ATOM 146 O PRO A 38 17.570 -5.493 5.471 1.00 0.00 O ATOM 147 CB PRO A 38 15.312 -3.795 7.506 1.00 0.00 C ATOM 148 CG PRO A 38 15.225 -2.531 8.292 1.00 0.00 C ATOM 149 CD PRO A 38 16.085 -1.513 7.581 1.00 0.00 C ATOM 0 HA PRO A 38 17.462 -4.275 7.468 1.00 0.00 H new ATOM 0 HB2 PRO A 38 14.535 -3.842 6.743 1.00 0.00 H new ATOM 0 HB3 PRO A 38 15.185 -4.669 8.145 1.00 0.00 H new ATOM 0 HG2 PRO A 38 14.193 -2.187 8.357 1.00 0.00 H new ATOM 0 HG3 PRO A 38 15.574 -2.686 9.313 1.00 0.00 H new ATOM 0 HD2 PRO A 38 15.490 -0.877 6.925 1.00 0.00 H new ATOM 0 HD3 PRO A 38 16.592 -0.856 8.288 1.00 0.00 H new ATOM 157 N GLY A 39 15.958 -4.226 4.622 1.00 0.00 N ATOM 158 CA GLY A 39 15.944 -4.976 3.381 1.00 0.00 C ATOM 159 C GLY A 39 17.001 -4.531 2.438 1.00 0.00 C ATOM 160 O GLY A 39 16.701 -4.185 1.292 1.00 0.00 O ATOM 0 H GLY A 39 15.301 -3.446 4.663 1.00 0.00 H new ATOM 0 HA2 GLY A 39 16.078 -6.036 3.599 1.00 0.00 H new ATOM 0 HA3 GLY A 39 14.969 -4.869 2.906 1.00 0.00 H new ATOM 164 N GLY A 40 18.237 -4.503 2.933 1.00 0.00 N ATOM 165 CA GLY A 40 19.368 -4.042 2.164 1.00 0.00 C ATOM 166 C GLY A 40 19.176 -2.624 1.713 1.00 0.00 C ATOM 167 O GLY A 40 19.808 -2.173 0.759 1.00 0.00 O ATOM 0 H GLY A 40 18.472 -4.801 3.880 1.00 0.00 H new ATOM 0 HA2 GLY A 40 20.274 -4.116 2.765 1.00 0.00 H new ATOM 0 HA3 GLY A 40 19.508 -4.687 1.296 1.00 0.00 H new ATOM 171 N GLY A 41 18.309 -1.907 2.423 1.00 0.00 N ATOM 172 CA GLY A 41 17.930 -0.562 1.997 1.00 0.00 C ATOM 173 C GLY A 41 17.272 -0.524 0.604 1.00 0.00 C ATOM 174 O GLY A 41 17.209 0.522 -0.026 1.00 0.00 O ATOM 0 H GLY A 41 17.862 -2.227 3.282 1.00 0.00 H new ATOM 0 HA2 GLY A 41 17.241 -0.138 2.728 1.00 0.00 H new ATOM 0 HA3 GLY A 41 18.817 0.072 1.989 1.00 0.00 H new ATOM 178 N LEU A 42 16.787 -1.659 0.130 1.00 0.00 N ATOM 179 CA LEU A 42 16.198 -1.742 -1.180 1.00 0.00 C ATOM 180 C LEU A 42 14.698 -2.003 -1.148 1.00 0.00 C ATOM 181 O LEU A 42 14.048 -2.017 -2.183 1.00 0.00 O ATOM 182 CB LEU A 42 16.889 -2.840 -1.971 1.00 0.00 C ATOM 183 CG LEU A 42 18.355 -2.600 -2.351 1.00 0.00 C ATOM 184 CD1 LEU A 42 18.922 -3.812 -3.059 1.00 0.00 C ATOM 185 CD2 LEU A 42 18.484 -1.372 -3.245 1.00 0.00 C ATOM 0 H LEU A 42 16.794 -2.540 0.645 1.00 0.00 H new ATOM 0 HA LEU A 42 16.338 -0.772 -1.657 1.00 0.00 H new ATOM 0 HB2 LEU A 42 16.835 -3.762 -1.392 1.00 0.00 H new ATOM 0 HB3 LEU A 42 16.323 -3.006 -2.888 1.00 0.00 H new ATOM 0 HG LEU A 42 18.920 -2.428 -1.435 1.00 0.00 H new ATOM 0 HD11 LEU A 42 19.963 -3.626 -3.322 1.00 0.00 H new ATOM 0 HD12 LEU A 42 18.864 -4.679 -2.400 1.00 0.00 H new ATOM 0 HD13 LEU A 42 18.348 -4.006 -3.965 1.00 0.00 H new ATOM 0 HD21 LEU A 42 19.532 -1.219 -3.504 1.00 0.00 H new ATOM 0 HD22 LEU A 42 17.904 -1.522 -4.155 1.00 0.00 H new ATOM 0 HD23 LEU A 42 18.109 -0.496 -2.716 1.00 0.00 H new ATOM 197 N HIS A 43 14.141 -2.202 0.020 1.00 0.00 N ATOM 198 CA HIS A 43 12.721 -2.495 0.111 1.00 0.00 C ATOM 199 C HIS A 43 12.080 -1.574 1.104 1.00 0.00 C ATOM 200 O HIS A 43 12.230 -1.743 2.321 1.00 0.00 O ATOM 201 CB HIS A 43 12.438 -3.949 0.511 1.00 0.00 C ATOM 202 CG HIS A 43 13.154 -5.005 -0.296 1.00 0.00 C ATOM 203 ND1 HIS A 43 12.761 -5.386 -1.551 1.00 0.00 N ATOM 204 CD2 HIS A 43 14.223 -5.784 0.006 1.00 0.00 C ATOM 205 CE1 HIS A 43 13.539 -6.351 -1.985 1.00 0.00 C ATOM 206 NE2 HIS A 43 14.433 -6.609 -1.064 1.00 0.00 N ATOM 0 H HIS A 43 14.634 -2.169 0.912 1.00 0.00 H new ATOM 0 HA HIS A 43 12.299 -2.343 -0.883 1.00 0.00 H new ATOM 0 HB2 HIS A 43 12.707 -4.076 1.560 1.00 0.00 H new ATOM 0 HB3 HIS A 43 11.365 -4.125 0.433 1.00 0.00 H new ATOM 0 HD2 HIS A 43 14.799 -5.757 0.919 1.00 0.00 H new ATOM 0 HE1 HIS A 43 13.455 -6.848 -2.940 1.00 0.00 H new ATOM 0 HE2 HIS A 43 15.168 -7.313 -1.133 1.00 0.00 H new ATOM 215 N ARG A 44 11.411 -0.588 0.596 1.00 0.00 N ATOM 216 CA ARG A 44 10.734 0.378 1.408 1.00 0.00 C ATOM 217 C ARG A 44 9.429 0.790 0.822 1.00 0.00 C ATOM 218 O ARG A 44 9.257 0.809 -0.391 1.00 0.00 O ATOM 219 CB ARG A 44 11.559 1.655 1.624 1.00 0.00 C ATOM 220 CG ARG A 44 12.030 2.413 0.348 1.00 0.00 C ATOM 221 CD ARG A 44 13.176 1.704 -0.384 1.00 0.00 C ATOM 222 NE ARG A 44 13.529 2.352 -1.659 1.00 0.00 N ATOM 223 CZ ARG A 44 14.765 2.773 -2.016 1.00 0.00 C ATOM 224 NH1 ARG A 44 15.748 2.847 -1.119 1.00 0.00 N ATOM 225 NH2 ARG A 44 14.988 3.162 -3.264 1.00 0.00 N ATOM 0 H ARG A 44 11.317 -0.427 -0.407 1.00 0.00 H new ATOM 0 HA ARG A 44 10.579 -0.127 2.362 1.00 0.00 H new ATOM 0 HB2 ARG A 44 10.968 2.343 2.228 1.00 0.00 H new ATOM 0 HB3 ARG A 44 12.441 1.394 2.209 1.00 0.00 H new ATOM 0 HG2 ARG A 44 11.186 2.525 -0.333 1.00 0.00 H new ATOM 0 HG3 ARG A 44 12.351 3.417 0.627 1.00 0.00 H new ATOM 0 HD2 ARG A 44 14.054 1.681 0.262 1.00 0.00 H new ATOM 0 HD3 ARG A 44 12.893 0.669 -0.574 1.00 0.00 H new ATOM 0 HE ARG A 44 12.776 2.496 -2.332 1.00 0.00 H new ATOM 0 HH11 ARG A 44 15.574 2.585 -0.149 1.00 0.00 H new ATOM 0 HH12 ARG A 44 16.674 3.166 -1.403 1.00 0.00 H new ATOM 0 HH21 ARG A 44 14.231 3.143 -3.947 1.00 0.00 H new ATOM 0 HH22 ARG A 44 15.917 3.481 -3.541 1.00 0.00 H new ATOM 239 N CYS A 45 8.517 1.092 1.687 1.00 0.00 N ATOM 240 CA CYS A 45 7.289 1.732 1.286 1.00 0.00 C ATOM 241 C CYS A 45 7.517 3.190 1.532 1.00 0.00 C ATOM 242 O CYS A 45 7.696 3.598 2.689 1.00 0.00 O ATOM 243 CB CYS A 45 6.045 1.208 2.085 1.00 0.00 C ATOM 244 SG CYS A 45 4.469 2.166 1.814 1.00 0.00 S ATOM 0 H CYS A 45 8.593 0.907 2.687 1.00 0.00 H new ATOM 0 HA CYS A 45 7.058 1.517 0.243 1.00 0.00 H new ATOM 0 HB2 CYS A 45 5.870 0.167 1.813 1.00 0.00 H new ATOM 0 HB3 CYS A 45 6.283 1.224 3.149 1.00 0.00 H new ATOM 0 HG CYS A 45 3.975 2.523 2.962 1.00 0.00 H new ATOM 249 N LEU A 46 7.509 3.978 0.484 1.00 0.00 N ATOM 250 CA LEU A 46 7.834 5.390 0.596 1.00 0.00 C ATOM 251 C LEU A 46 6.767 6.117 1.355 1.00 0.00 C ATOM 252 O LEU A 46 7.043 7.030 2.141 1.00 0.00 O ATOM 253 CB LEU A 46 8.086 6.049 -0.775 1.00 0.00 C ATOM 254 CG LEU A 46 9.298 5.559 -1.573 1.00 0.00 C ATOM 255 CD1 LEU A 46 9.116 4.146 -2.131 1.00 0.00 C ATOM 256 CD2 LEU A 46 9.688 6.544 -2.653 1.00 0.00 C ATOM 0 H LEU A 46 7.281 3.670 -0.461 1.00 0.00 H new ATOM 0 HA LEU A 46 8.769 5.461 1.152 1.00 0.00 H new ATOM 0 HB2 LEU A 46 7.197 5.905 -1.388 1.00 0.00 H new ATOM 0 HB3 LEU A 46 8.195 7.122 -0.619 1.00 0.00 H new ATOM 0 HG LEU A 46 10.125 5.499 -0.866 1.00 0.00 H new ATOM 0 HD11 LEU A 46 10.008 3.856 -2.686 1.00 0.00 H new ATOM 0 HD12 LEU A 46 8.957 3.448 -1.309 1.00 0.00 H new ATOM 0 HD13 LEU A 46 8.253 4.126 -2.796 1.00 0.00 H new ATOM 0 HD21 LEU A 46 10.551 6.163 -3.198 1.00 0.00 H new ATOM 0 HD22 LEU A 46 8.854 6.678 -3.342 1.00 0.00 H new ATOM 0 HD23 LEU A 46 9.940 7.502 -2.198 1.00 0.00 H new ATOM 268 N ALA A 47 5.557 5.661 1.163 1.00 0.00 N ATOM 269 CA ALA A 47 4.392 6.211 1.827 1.00 0.00 C ATOM 270 C ALA A 47 4.459 6.011 3.345 1.00 0.00 C ATOM 271 O ALA A 47 3.807 6.727 4.106 1.00 0.00 O ATOM 272 CB ALA A 47 3.144 5.576 1.271 1.00 0.00 C ATOM 0 H ALA A 47 5.344 4.887 0.534 1.00 0.00 H new ATOM 0 HA ALA A 47 4.370 7.284 1.639 1.00 0.00 H new ATOM 0 HB1 ALA A 47 2.270 5.992 1.772 1.00 0.00 H new ATOM 0 HB2 ALA A 47 3.079 5.777 0.202 1.00 0.00 H new ATOM 0 HB3 ALA A 47 3.179 4.499 1.436 1.00 0.00 H new ATOM 278 N CYS A 48 5.241 5.036 3.781 1.00 0.00 N ATOM 279 CA CYS A 48 5.397 4.784 5.196 1.00 0.00 C ATOM 280 C CYS A 48 6.776 5.157 5.704 1.00 0.00 C ATOM 281 O CYS A 48 7.032 5.091 6.904 1.00 0.00 O ATOM 282 CB CYS A 48 4.979 3.349 5.590 1.00 0.00 C ATOM 283 SG CYS A 48 3.282 3.063 5.335 1.00 0.00 S ATOM 0 H CYS A 48 5.773 4.412 3.175 1.00 0.00 H new ATOM 0 HA CYS A 48 4.701 5.450 5.706 1.00 0.00 H new ATOM 0 HB2 CYS A 48 5.558 2.632 5.008 1.00 0.00 H new ATOM 0 HB3 CYS A 48 5.221 3.177 6.639 1.00 0.00 H new ATOM 0 HG CYS A 48 3.116 1.897 4.784 1.00 0.00 H new ATOM 288 N ALA A 49 7.662 5.559 4.770 1.00 0.00 N ATOM 289 CA ALA A 49 9.041 6.011 5.070 1.00 0.00 C ATOM 290 C ALA A 49 9.817 4.969 5.877 1.00 0.00 C ATOM 291 O ALA A 49 10.778 5.293 6.570 1.00 0.00 O ATOM 292 CB ALA A 49 9.000 7.349 5.810 1.00 0.00 C ATOM 0 H ALA A 49 7.440 5.580 3.775 1.00 0.00 H new ATOM 0 HA ALA A 49 9.567 6.141 4.124 1.00 0.00 H new ATOM 0 HB1 ALA A 49 10.017 7.676 6.028 1.00 0.00 H new ATOM 0 HB2 ALA A 49 8.505 8.094 5.187 1.00 0.00 H new ATOM 0 HB3 ALA A 49 8.449 7.232 6.743 1.00 0.00 H new ATOM 298 N ARG A 50 9.440 3.723 5.736 1.00 0.00 N ATOM 299 CA ARG A 50 10.042 2.673 6.513 1.00 0.00 C ATOM 300 C ARG A 50 10.497 1.539 5.635 1.00 0.00 C ATOM 301 O ARG A 50 9.934 1.294 4.546 1.00 0.00 O ATOM 302 CB ARG A 50 9.087 2.167 7.592 1.00 0.00 C ATOM 303 CG ARG A 50 7.788 1.621 7.056 1.00 0.00 C ATOM 304 CD ARG A 50 6.871 1.161 8.163 1.00 0.00 C ATOM 305 NE ARG A 50 7.402 0.027 8.932 1.00 0.00 N ATOM 306 CZ ARG A 50 6.656 -0.767 9.718 1.00 0.00 C ATOM 307 NH1 ARG A 50 5.337 -0.573 9.807 1.00 0.00 N ATOM 308 NH2 ARG A 50 7.231 -1.753 10.409 1.00 0.00 N ATOM 0 H ARG A 50 8.716 3.412 5.088 1.00 0.00 H new ATOM 0 HA ARG A 50 10.919 3.093 7.006 1.00 0.00 H new ATOM 0 HB2 ARG A 50 9.586 1.388 8.168 1.00 0.00 H new ATOM 0 HB3 ARG A 50 8.869 2.983 8.281 1.00 0.00 H new ATOM 0 HG2 ARG A 50 7.288 2.389 6.466 1.00 0.00 H new ATOM 0 HG3 ARG A 50 7.994 0.787 6.385 1.00 0.00 H new ATOM 0 HD2 ARG A 50 6.686 1.994 8.841 1.00 0.00 H new ATOM 0 HD3 ARG A 50 5.909 0.880 7.734 1.00 0.00 H new ATOM 0 HE ARG A 50 8.401 -0.170 8.865 1.00 0.00 H new ATOM 0 HH11 ARG A 50 4.895 0.179 9.278 1.00 0.00 H new ATOM 0 HH12 ARG A 50 4.772 -1.177 10.404 1.00 0.00 H new ATOM 0 HH21 ARG A 50 8.237 -1.904 10.341 1.00 0.00 H new ATOM 0 HH22 ARG A 50 6.664 -2.356 11.006 1.00 0.00 H new ATOM 322 N TYR A 51 11.487 0.852 6.106 1.00 0.00 N ATOM 323 CA TYR A 51 12.099 -0.213 5.417 1.00 0.00 C ATOM 324 C TYR A 51 11.758 -1.536 6.038 1.00 0.00 C ATOM 325 O TYR A 51 11.643 -1.660 7.264 1.00 0.00 O ATOM 326 CB TYR A 51 13.596 -0.001 5.400 1.00 0.00 C ATOM 327 CG TYR A 51 14.065 1.046 4.422 1.00 0.00 C ATOM 328 CD1 TYR A 51 13.828 2.401 4.631 1.00 0.00 C ATOM 329 CD2 TYR A 51 14.744 0.673 3.282 1.00 0.00 C ATOM 330 CE1 TYR A 51 14.254 3.344 3.718 1.00 0.00 C ATOM 331 CE2 TYR A 51 15.174 1.608 2.376 1.00 0.00 C ATOM 332 CZ TYR A 51 14.929 2.938 2.594 1.00 0.00 C ATOM 333 OH TYR A 51 15.344 3.862 1.669 1.00 0.00 O ATOM 0 H TYR A 51 11.901 1.034 7.020 1.00 0.00 H new ATOM 0 HA TYR A 51 11.722 -0.230 4.394 1.00 0.00 H new ATOM 0 HB2 TYR A 51 13.922 0.282 6.401 1.00 0.00 H new ATOM 0 HB3 TYR A 51 14.082 -0.947 5.162 1.00 0.00 H new ATOM 0 HD1 TYR A 51 13.303 2.719 5.520 1.00 0.00 H new ATOM 0 HD2 TYR A 51 14.941 -0.373 3.099 1.00 0.00 H new ATOM 0 HE1 TYR A 51 14.058 4.393 3.886 1.00 0.00 H new ATOM 0 HE2 TYR A 51 15.706 1.296 1.490 1.00 0.00 H new ATOM 0 HH TYR A 51 16.291 3.716 1.463 1.00 0.00 H new ATOM 343 N PHE A 52 11.594 -2.510 5.193 1.00 0.00 N ATOM 344 CA PHE A 52 11.261 -3.857 5.586 1.00 0.00 C ATOM 345 C PHE A 52 12.359 -4.741 5.043 1.00 0.00 C ATOM 346 O PHE A 52 13.093 -4.310 4.147 1.00 0.00 O ATOM 347 CB PHE A 52 9.922 -4.281 4.960 1.00 0.00 C ATOM 348 CG PHE A 52 8.734 -3.362 5.228 1.00 0.00 C ATOM 349 CD1 PHE A 52 8.672 -2.101 4.654 1.00 0.00 C ATOM 350 CD2 PHE A 52 7.675 -3.777 6.008 1.00 0.00 C ATOM 351 CE1 PHE A 52 7.594 -1.278 4.849 1.00 0.00 C ATOM 352 CE2 PHE A 52 6.583 -2.945 6.214 1.00 0.00 C ATOM 353 CZ PHE A 52 6.549 -1.692 5.627 1.00 0.00 C ATOM 0 H PHE A 52 11.689 -2.392 4.184 1.00 0.00 H new ATOM 0 HA PHE A 52 11.170 -3.933 6.670 1.00 0.00 H new ATOM 0 HB2 PHE A 52 10.058 -4.360 3.881 1.00 0.00 H new ATOM 0 HB3 PHE A 52 9.673 -5.278 5.324 1.00 0.00 H new ATOM 0 HD1 PHE A 52 9.492 -1.760 4.039 1.00 0.00 H new ATOM 0 HD2 PHE A 52 7.695 -4.757 6.462 1.00 0.00 H new ATOM 0 HE1 PHE A 52 7.570 -0.302 4.388 1.00 0.00 H new ATOM 0 HE2 PHE A 52 5.761 -3.275 6.832 1.00 0.00 H new ATOM 0 HZ PHE A 52 5.700 -1.043 5.783 1.00 0.00 H new ATOM 363 N ILE A 53 12.485 -5.945 5.555 1.00 0.00 N ATOM 364 CA ILE A 53 13.537 -6.853 5.151 1.00 0.00 C ATOM 365 C ILE A 53 13.426 -7.339 3.698 1.00 0.00 C ATOM 366 O ILE A 53 14.441 -7.590 3.052 1.00 0.00 O ATOM 367 CB ILE A 53 13.654 -8.054 6.100 1.00 0.00 C ATOM 368 CG1 ILE A 53 12.306 -8.789 6.236 1.00 0.00 C ATOM 369 CG2 ILE A 53 14.216 -7.625 7.457 1.00 0.00 C ATOM 370 CD1 ILE A 53 12.351 -10.002 7.131 1.00 0.00 C ATOM 0 H ILE A 53 11.859 -6.324 6.266 1.00 0.00 H new ATOM 0 HA ILE A 53 14.449 -6.259 5.212 1.00 0.00 H new ATOM 0 HB ILE A 53 14.360 -8.763 5.668 1.00 0.00 H new ATOM 0 HG12 ILE A 53 11.563 -8.093 6.624 1.00 0.00 H new ATOM 0 HG13 ILE A 53 11.970 -9.095 5.245 1.00 0.00 H new ATOM 0 HG21 ILE A 53 14.289 -8.494 8.112 1.00 0.00 H new ATOM 0 HG22 ILE A 53 15.206 -7.190 7.320 1.00 0.00 H new ATOM 0 HG23 ILE A 53 13.554 -6.886 7.908 1.00 0.00 H new ATOM 0 HD11 ILE A 53 11.363 -10.460 7.172 1.00 0.00 H new ATOM 0 HD12 ILE A 53 13.068 -10.721 6.734 1.00 0.00 H new ATOM 0 HD13 ILE A 53 12.654 -9.703 8.134 1.00 0.00 H new ATOM 382 N ASP A 54 12.222 -7.461 3.174 1.00 0.00 N ATOM 383 CA ASP A 54 12.065 -7.959 1.806 1.00 0.00 C ATOM 384 C ASP A 54 10.831 -7.389 1.146 1.00 0.00 C ATOM 385 O ASP A 54 9.991 -6.786 1.808 1.00 0.00 O ATOM 386 CB ASP A 54 12.031 -9.486 1.760 1.00 0.00 C ATOM 387 CG ASP A 54 10.846 -10.067 2.465 1.00 0.00 C ATOM 388 OD1 ASP A 54 10.919 -10.315 3.658 1.00 0.00 O ATOM 389 OD2 ASP A 54 9.823 -10.295 1.818 1.00 0.00 O ATOM 0 H ASP A 54 11.352 -7.231 3.654 1.00 0.00 H new ATOM 0 HA ASP A 54 12.939 -7.622 1.248 1.00 0.00 H new ATOM 0 HB2 ASP A 54 12.024 -9.812 0.720 1.00 0.00 H new ATOM 0 HB3 ASP A 54 12.943 -9.878 2.211 1.00 0.00 H new ATOM 394 N SER A 55 10.710 -7.610 -0.158 1.00 0.00 N ATOM 395 CA SER A 55 9.633 -7.042 -0.964 1.00 0.00 C ATOM 396 C SER A 55 8.324 -7.772 -0.724 1.00 0.00 C ATOM 397 O SER A 55 7.269 -7.188 -0.885 1.00 0.00 O ATOM 398 CB SER A 55 10.021 -7.050 -2.464 1.00 0.00 C ATOM 399 OG SER A 55 9.022 -6.479 -3.291 1.00 0.00 O ATOM 0 H SER A 55 11.359 -8.191 -0.689 1.00 0.00 H new ATOM 0 HA SER A 55 9.484 -6.006 -0.659 1.00 0.00 H new ATOM 0 HB2 SER A 55 10.954 -6.502 -2.597 1.00 0.00 H new ATOM 0 HB3 SER A 55 10.207 -8.076 -2.781 1.00 0.00 H new ATOM 0 HG SER A 55 9.316 -6.507 -4.226 1.00 0.00 H new ATOM 405 N THR A 56 8.385 -9.025 -0.307 1.00 0.00 N ATOM 406 CA THR A 56 7.178 -9.760 -0.001 1.00 0.00 C ATOM 407 C THR A 56 6.523 -9.156 1.250 1.00 0.00 C ATOM 408 O THR A 56 5.294 -9.071 1.346 1.00 0.00 O ATOM 409 CB THR A 56 7.465 -11.253 0.193 1.00 0.00 C ATOM 410 OG1 THR A 56 8.120 -11.772 -0.986 1.00 0.00 O ATOM 411 CG2 THR A 56 6.187 -12.044 0.453 1.00 0.00 C ATOM 0 H THR A 56 9.251 -9.548 -0.175 1.00 0.00 H new ATOM 0 HA THR A 56 6.491 -9.676 -0.843 1.00 0.00 H new ATOM 0 HB THR A 56 8.111 -11.362 1.064 1.00 0.00 H new ATOM 0 HG1 THR A 56 8.306 -12.726 -0.863 1.00 0.00 H new ATOM 0 HG21 THR A 56 6.432 -13.098 0.585 1.00 0.00 H new ATOM 0 HG22 THR A 56 5.703 -11.668 1.355 1.00 0.00 H new ATOM 0 HG23 THR A 56 5.511 -11.932 -0.395 1.00 0.00 H new ATOM 419 N ASN A 57 7.354 -8.700 2.196 1.00 0.00 N ATOM 420 CA ASN A 57 6.867 -7.987 3.345 1.00 0.00 C ATOM 421 C ASN A 57 6.178 -6.699 2.923 1.00 0.00 C ATOM 422 O ASN A 57 5.122 -6.349 3.455 1.00 0.00 O ATOM 423 CB ASN A 57 7.974 -7.730 4.371 1.00 0.00 C ATOM 424 CG ASN A 57 8.063 -8.801 5.453 1.00 0.00 C ATOM 425 OD1 ASN A 57 7.376 -8.715 6.464 1.00 0.00 O ATOM 426 ND2 ASN A 57 8.926 -9.767 5.300 1.00 0.00 N ATOM 0 H ASN A 57 8.366 -8.821 2.172 1.00 0.00 H new ATOM 0 HA ASN A 57 6.128 -8.617 3.839 1.00 0.00 H new ATOM 0 HB2 ASN A 57 8.931 -7.668 3.853 1.00 0.00 H new ATOM 0 HB3 ASN A 57 7.804 -6.762 4.842 1.00 0.00 H new ATOM 0 HD21 ASN A 57 9.039 -10.470 6.030 1.00 0.00 H new ATOM 0 HD22 ASN A 57 9.488 -9.819 4.450 1.00 0.00 H new ATOM 433 N LEU A 58 6.768 -6.011 1.956 1.00 0.00 N ATOM 434 CA LEU A 58 6.162 -4.821 1.356 1.00 0.00 C ATOM 435 C LEU A 58 4.866 -5.140 0.683 1.00 0.00 C ATOM 436 O LEU A 58 3.850 -4.524 0.957 1.00 0.00 O ATOM 437 CB LEU A 58 7.086 -4.183 0.325 1.00 0.00 C ATOM 438 CG LEU A 58 8.093 -3.184 0.813 1.00 0.00 C ATOM 439 CD1 LEU A 58 7.405 -2.049 1.517 1.00 0.00 C ATOM 440 CD2 LEU A 58 9.133 -3.818 1.670 1.00 0.00 C ATOM 0 H LEU A 58 7.677 -6.257 1.563 1.00 0.00 H new ATOM 0 HA LEU A 58 5.987 -4.125 2.177 1.00 0.00 H new ATOM 0 HB2 LEU A 58 7.626 -4.983 -0.182 1.00 0.00 H new ATOM 0 HB3 LEU A 58 6.464 -3.693 -0.425 1.00 0.00 H new ATOM 0 HG LEU A 58 8.613 -2.778 -0.055 1.00 0.00 H new ATOM 0 HD11 LEU A 58 8.149 -1.332 1.865 1.00 0.00 H new ATOM 0 HD12 LEU A 58 6.720 -1.555 0.828 1.00 0.00 H new ATOM 0 HD13 LEU A 58 6.846 -2.435 2.369 1.00 0.00 H new ATOM 0 HD21 LEU A 58 9.842 -3.060 2.002 1.00 0.00 H new ATOM 0 HD22 LEU A 58 8.659 -4.277 2.538 1.00 0.00 H new ATOM 0 HD23 LEU A 58 9.660 -4.582 1.098 1.00 0.00 H new ATOM 452 N LYS A 59 4.924 -6.093 -0.188 1.00 0.00 N ATOM 453 CA LYS A 59 3.765 -6.543 -0.980 1.00 0.00 C ATOM 454 C LYS A 59 2.592 -6.909 -0.045 1.00 0.00 C ATOM 455 O LYS A 59 1.450 -6.515 -0.293 1.00 0.00 O ATOM 456 CB LYS A 59 4.191 -7.738 -1.880 1.00 0.00 C ATOM 457 CG LYS A 59 3.244 -8.118 -3.044 1.00 0.00 C ATOM 458 CD LYS A 59 1.917 -8.729 -2.620 1.00 0.00 C ATOM 459 CE LYS A 59 1.080 -9.076 -3.848 1.00 0.00 C ATOM 460 NZ LYS A 59 -0.200 -9.719 -3.501 1.00 0.00 N ATOM 0 H LYS A 59 5.781 -6.607 -0.393 1.00 0.00 H new ATOM 0 HA LYS A 59 3.420 -5.738 -1.629 1.00 0.00 H new ATOM 0 HB2 LYS A 59 5.171 -7.512 -2.301 1.00 0.00 H new ATOM 0 HB3 LYS A 59 4.313 -8.614 -1.243 1.00 0.00 H new ATOM 0 HG2 LYS A 59 3.043 -7.225 -3.635 1.00 0.00 H new ATOM 0 HG3 LYS A 59 3.759 -8.823 -3.696 1.00 0.00 H new ATOM 0 HD2 LYS A 59 2.094 -9.626 -2.027 1.00 0.00 H new ATOM 0 HD3 LYS A 59 1.373 -8.030 -1.986 1.00 0.00 H new ATOM 0 HE2 LYS A 59 0.883 -8.167 -4.417 1.00 0.00 H new ATOM 0 HE3 LYS A 59 1.652 -9.740 -4.496 1.00 0.00 H new ATOM 0 HZ1 LYS A 59 -0.728 -9.933 -4.371 1.00 0.00 H new ATOM 0 HZ2 LYS A 59 -0.016 -10.601 -2.982 1.00 0.00 H new ATOM 0 HZ3 LYS A 59 -0.761 -9.077 -2.905 1.00 0.00 H new ATOM 474 N THR A 60 2.883 -7.614 1.042 1.00 0.00 N ATOM 475 CA THR A 60 1.868 -7.960 2.020 1.00 0.00 C ATOM 476 C THR A 60 1.392 -6.690 2.769 1.00 0.00 C ATOM 477 O THR A 60 0.204 -6.528 3.080 1.00 0.00 O ATOM 478 CB THR A 60 2.405 -8.990 3.011 1.00 0.00 C ATOM 479 OG1 THR A 60 2.972 -10.095 2.278 1.00 0.00 O ATOM 480 CG2 THR A 60 1.293 -9.509 3.908 1.00 0.00 C ATOM 0 H THR A 60 3.817 -7.956 1.265 1.00 0.00 H new ATOM 0 HA THR A 60 1.018 -8.398 1.496 1.00 0.00 H new ATOM 0 HB THR A 60 3.163 -8.514 3.634 1.00 0.00 H new ATOM 0 HG1 THR A 60 3.807 -9.810 1.851 1.00 0.00 H new ATOM 0 HG21 THR A 60 1.700 -10.241 4.605 1.00 0.00 H new ATOM 0 HG22 THR A 60 0.858 -8.679 4.466 1.00 0.00 H new ATOM 0 HG23 THR A 60 0.522 -9.979 3.297 1.00 0.00 H new ATOM 488 N HIS A 61 2.329 -5.785 3.014 1.00 0.00 N ATOM 489 CA HIS A 61 2.050 -4.492 3.632 1.00 0.00 C ATOM 490 C HIS A 61 1.097 -3.631 2.767 1.00 0.00 C ATOM 491 O HIS A 61 0.274 -2.887 3.296 1.00 0.00 O ATOM 492 CB HIS A 61 3.388 -3.734 3.959 1.00 0.00 C ATOM 493 CG HIS A 61 3.221 -2.267 4.238 1.00 0.00 C ATOM 494 ND1 HIS A 61 2.671 -1.765 5.391 1.00 0.00 N ATOM 495 CD2 HIS A 61 3.432 -1.194 3.431 1.00 0.00 C ATOM 496 CE1 HIS A 61 2.542 -0.466 5.257 1.00 0.00 C ATOM 497 NE2 HIS A 61 2.993 -0.111 4.106 1.00 0.00 N ATOM 0 H HIS A 61 3.314 -5.927 2.788 1.00 0.00 H new ATOM 0 HA HIS A 61 1.531 -4.677 4.573 1.00 0.00 H new ATOM 0 HB2 HIS A 61 3.855 -4.205 4.824 1.00 0.00 H new ATOM 0 HB3 HIS A 61 4.074 -3.856 3.121 1.00 0.00 H new ATOM 0 HD1 HIS A 61 2.407 -2.309 6.212 1.00 0.00 H new ATOM 0 HD2 HIS A 61 3.866 -1.206 2.442 1.00 0.00 H new ATOM 0 HE1 HIS A 61 2.123 0.200 5.997 1.00 0.00 H new ATOM 505 N PHE A 62 1.203 -3.731 1.452 1.00 0.00 N ATOM 506 CA PHE A 62 0.339 -2.927 0.596 1.00 0.00 C ATOM 507 C PHE A 62 -0.994 -3.617 0.360 1.00 0.00 C ATOM 508 O PHE A 62 -1.865 -3.066 -0.291 1.00 0.00 O ATOM 509 CB PHE A 62 0.955 -2.590 -0.760 1.00 0.00 C ATOM 510 CG PHE A 62 2.325 -1.997 -0.740 1.00 0.00 C ATOM 511 CD1 PHE A 62 2.563 -0.796 -0.121 1.00 0.00 C ATOM 512 CD2 PHE A 62 3.372 -2.640 -1.376 1.00 0.00 C ATOM 513 CE1 PHE A 62 3.819 -0.246 -0.120 1.00 0.00 C ATOM 514 CE2 PHE A 62 4.637 -2.100 -1.382 1.00 0.00 C ATOM 515 CZ PHE A 62 4.869 -0.903 -0.754 1.00 0.00 C ATOM 0 H PHE A 62 1.858 -4.341 0.963 1.00 0.00 H new ATOM 0 HA PHE A 62 0.198 -1.993 1.139 1.00 0.00 H new ATOM 0 HB2 PHE A 62 0.986 -3.502 -1.357 1.00 0.00 H new ATOM 0 HB3 PHE A 62 0.290 -1.896 -1.274 1.00 0.00 H new ATOM 0 HD1 PHE A 62 1.753 -0.278 0.371 1.00 0.00 H new ATOM 0 HD2 PHE A 62 3.193 -3.581 -1.876 1.00 0.00 H new ATOM 0 HE1 PHE A 62 3.994 0.699 0.374 1.00 0.00 H new ATOM 0 HE2 PHE A 62 5.445 -2.617 -1.879 1.00 0.00 H new ATOM 0 HZ PHE A 62 5.860 -0.473 -0.752 1.00 0.00 H new ATOM 525 N ARG A 63 -1.156 -4.827 0.894 1.00 0.00 N ATOM 526 CA ARG A 63 -2.427 -5.542 0.752 1.00 0.00 C ATOM 527 C ARG A 63 -3.531 -4.826 1.500 1.00 0.00 C ATOM 528 O ARG A 63 -4.722 -5.067 1.258 1.00 0.00 O ATOM 529 CB ARG A 63 -2.336 -6.993 1.211 1.00 0.00 C ATOM 530 CG ARG A 63 -1.464 -7.877 0.351 1.00 0.00 C ATOM 531 CD ARG A 63 -1.453 -9.300 0.875 1.00 0.00 C ATOM 532 NE ARG A 63 -2.806 -9.870 0.920 1.00 0.00 N ATOM 533 CZ ARG A 63 -3.103 -11.143 1.189 1.00 0.00 C ATOM 534 NH1 ARG A 63 -2.139 -12.042 1.376 1.00 0.00 N ATOM 535 NH2 ARG A 63 -4.373 -11.518 1.246 1.00 0.00 N ATOM 0 H ARG A 63 -0.439 -5.327 1.420 1.00 0.00 H new ATOM 0 HA ARG A 63 -2.663 -5.553 -0.312 1.00 0.00 H new ATOM 0 HB2 ARG A 63 -1.954 -7.013 2.232 1.00 0.00 H new ATOM 0 HB3 ARG A 63 -3.341 -7.414 1.238 1.00 0.00 H new ATOM 0 HG2 ARG A 63 -1.829 -7.866 -0.676 1.00 0.00 H new ATOM 0 HG3 ARG A 63 -0.447 -7.484 0.332 1.00 0.00 H new ATOM 0 HD2 ARG A 63 -0.818 -9.918 0.239 1.00 0.00 H new ATOM 0 HD3 ARG A 63 -1.017 -9.317 1.874 1.00 0.00 H new ATOM 0 HE ARG A 63 -3.585 -9.239 0.729 1.00 0.00 H new ATOM 0 HH11 ARG A 63 -1.160 -11.761 1.314 1.00 0.00 H new ATOM 0 HH12 ARG A 63 -2.379 -13.012 1.581 1.00 0.00 H new ATOM 0 HH21 ARG A 63 -5.114 -10.836 1.085 1.00 0.00 H new ATOM 0 HH22 ARG A 63 -4.609 -12.489 1.451 1.00 0.00 H new ATOM 549 N SER A 64 -3.134 -3.961 2.417 1.00 0.00 N ATOM 550 CA SER A 64 -4.046 -3.134 3.133 1.00 0.00 C ATOM 551 C SER A 64 -4.722 -2.174 2.141 1.00 0.00 C ATOM 552 O SER A 64 -4.099 -1.217 1.637 1.00 0.00 O ATOM 553 CB SER A 64 -3.288 -2.369 4.205 1.00 0.00 C ATOM 554 OG SER A 64 -2.578 -3.272 5.047 1.00 0.00 O ATOM 0 H SER A 64 -2.157 -3.824 2.676 1.00 0.00 H new ATOM 0 HA SER A 64 -4.814 -3.735 3.619 1.00 0.00 H new ATOM 0 HB2 SER A 64 -2.592 -1.671 3.740 1.00 0.00 H new ATOM 0 HB3 SER A 64 -3.984 -1.777 4.800 1.00 0.00 H new ATOM 0 HG SER A 64 -2.092 -2.767 5.732 1.00 0.00 H new ATOM 560 N LYS A 65 -5.969 -2.464 1.845 1.00 0.00 N ATOM 561 CA LYS A 65 -6.747 -1.717 0.874 1.00 0.00 C ATOM 562 C LYS A 65 -6.946 -0.261 1.258 1.00 0.00 C ATOM 563 O LYS A 65 -7.010 0.604 0.397 1.00 0.00 O ATOM 564 CB LYS A 65 -8.066 -2.464 0.533 1.00 0.00 C ATOM 565 CG LYS A 65 -8.901 -2.949 1.739 1.00 0.00 C ATOM 566 CD LYS A 65 -9.574 -1.827 2.519 1.00 0.00 C ATOM 567 CE LYS A 65 -10.264 -2.357 3.773 1.00 0.00 C ATOM 568 NZ LYS A 65 -11.245 -3.425 3.470 1.00 0.00 N ATOM 0 H LYS A 65 -6.481 -3.234 2.276 1.00 0.00 H new ATOM 0 HA LYS A 65 -6.165 -1.669 -0.047 1.00 0.00 H new ATOM 0 HB2 LYS A 65 -8.688 -1.804 -0.072 1.00 0.00 H new ATOM 0 HB3 LYS A 65 -7.822 -3.328 -0.085 1.00 0.00 H new ATOM 0 HG2 LYS A 65 -9.666 -3.640 1.384 1.00 0.00 H new ATOM 0 HG3 LYS A 65 -8.254 -3.509 2.414 1.00 0.00 H new ATOM 0 HD2 LYS A 65 -8.831 -1.080 2.799 1.00 0.00 H new ATOM 0 HD3 LYS A 65 -10.305 -1.327 1.883 1.00 0.00 H new ATOM 0 HE2 LYS A 65 -9.513 -2.743 4.462 1.00 0.00 H new ATOM 0 HE3 LYS A 65 -10.770 -1.536 4.280 1.00 0.00 H new ATOM 0 HZ1 LYS A 65 -11.794 -3.645 4.326 1.00 0.00 H new ATOM 0 HZ2 LYS A 65 -11.888 -3.103 2.719 1.00 0.00 H new ATOM 0 HZ3 LYS A 65 -10.742 -4.278 3.152 1.00 0.00 H new ATOM 582 N ASP A 66 -6.981 0.005 2.549 1.00 0.00 N ATOM 583 CA ASP A 66 -7.176 1.357 3.050 1.00 0.00 C ATOM 584 C ASP A 66 -5.943 2.174 2.797 1.00 0.00 C ATOM 585 O ASP A 66 -6.008 3.372 2.592 1.00 0.00 O ATOM 586 CB ASP A 66 -7.477 1.347 4.537 1.00 0.00 C ATOM 587 CG ASP A 66 -7.865 2.717 5.054 1.00 0.00 C ATOM 588 OD1 ASP A 66 -9.055 3.087 4.941 1.00 0.00 O ATOM 589 OD2 ASP A 66 -7.005 3.439 5.586 1.00 0.00 O ATOM 0 H ASP A 66 -6.876 -0.701 3.277 1.00 0.00 H new ATOM 0 HA ASP A 66 -8.025 1.796 2.526 1.00 0.00 H new ATOM 0 HB2 ASP A 66 -8.285 0.643 4.737 1.00 0.00 H new ATOM 0 HB3 ASP A 66 -6.602 0.990 5.080 1.00 0.00 H new ATOM 594 N HIS A 67 -4.814 1.505 2.808 1.00 0.00 N ATOM 595 CA HIS A 67 -3.529 2.151 2.595 1.00 0.00 C ATOM 596 C HIS A 67 -3.431 2.670 1.224 1.00 0.00 C ATOM 597 O HIS A 67 -3.185 3.836 1.031 1.00 0.00 O ATOM 598 CB HIS A 67 -2.374 1.196 2.829 1.00 0.00 C ATOM 599 CG HIS A 67 -1.025 1.781 2.747 1.00 0.00 C ATOM 600 ND1 HIS A 67 -0.785 3.067 3.179 1.00 0.00 N ATOM 601 CD2 HIS A 67 0.119 1.163 2.682 1.00 0.00 C ATOM 602 CE1 HIS A 67 0.470 3.193 3.432 1.00 0.00 C ATOM 603 NE2 HIS A 67 1.059 2.069 3.157 1.00 0.00 N ATOM 0 H HIS A 67 -4.754 0.499 2.964 1.00 0.00 H new ATOM 0 HA HIS A 67 -3.466 2.969 3.313 1.00 0.00 H new ATOM 0 HB2 HIS A 67 -2.494 0.747 3.815 1.00 0.00 H new ATOM 0 HB3 HIS A 67 -2.443 0.388 2.100 1.00 0.00 H new ATOM 0 HD2 HIS A 67 0.299 0.157 2.332 1.00 0.00 H new ATOM 0 HE1 HIS A 67 0.952 4.083 3.809 1.00 0.00 H new ATOM 0 HE2 HIS A 67 2.055 1.881 3.272 1.00 0.00 H new ATOM 611 N LYS A 68 -3.613 1.809 0.276 1.00 0.00 N ATOM 612 CA LYS A 68 -3.472 2.203 -1.083 1.00 0.00 C ATOM 613 C LYS A 68 -4.596 3.155 -1.469 1.00 0.00 C ATOM 614 O LYS A 68 -4.418 4.037 -2.305 1.00 0.00 O ATOM 615 CB LYS A 68 -3.350 1.002 -1.982 1.00 0.00 C ATOM 616 CG LYS A 68 -2.184 0.060 -1.590 1.00 0.00 C ATOM 617 CD LYS A 68 -1.991 -1.016 -2.665 1.00 0.00 C ATOM 618 CE LYS A 68 -3.245 -1.867 -2.879 1.00 0.00 C ATOM 619 NZ LYS A 68 -3.064 -2.852 -3.972 1.00 0.00 N ATOM 0 H LYS A 68 -3.859 0.830 0.420 1.00 0.00 H new ATOM 0 HA LYS A 68 -2.542 2.756 -1.212 1.00 0.00 H new ATOM 0 HB2 LYS A 68 -4.285 0.442 -1.957 1.00 0.00 H new ATOM 0 HB3 LYS A 68 -3.207 1.338 -3.009 1.00 0.00 H new ATOM 0 HG2 LYS A 68 -1.266 0.635 -1.471 1.00 0.00 H new ATOM 0 HG3 LYS A 68 -2.393 -0.409 -0.628 1.00 0.00 H new ATOM 0 HD2 LYS A 68 -1.715 -0.539 -3.606 1.00 0.00 H new ATOM 0 HD3 LYS A 68 -1.161 -1.663 -2.381 1.00 0.00 H new ATOM 0 HE2 LYS A 68 -3.490 -2.391 -1.955 1.00 0.00 H new ATOM 0 HE3 LYS A 68 -4.089 -1.218 -3.111 1.00 0.00 H new ATOM 0 HZ1 LYS A 68 -3.935 -3.409 -4.086 1.00 0.00 H new ATOM 0 HZ2 LYS A 68 -2.855 -2.351 -4.859 1.00 0.00 H new ATOM 0 HZ3 LYS A 68 -2.275 -3.488 -3.739 1.00 0.00 H new