USER MOD reduce.3.24.130724 H: found=0, std=0, add=247, rem=0, adj=10 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 120:sc= -2.9! USER MOD Set 1.2: A 48 CYS SG : rot 76:sc= 0.127 USER MOD Set 1.3: A 61 HIS : no HD1:sc= -0.972 K(o=-3.5,f=-5.3) USER MOD Set 1.4: A 67 HIS : no HE2:sc= 0.202 K(o=-3.5,f=-7.2) USER MOD Single : A 43 HIS : no HD1:sc= -1.51 X(o=-1.5,f=-1.5) USER MOD Single : A 51 TYR OH : rot 180:sc= 0.968 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 :FLIP amide:sc= 0 F(o=-1.2!,f=0) USER MOD Single : A 59 LYS NZ :NH3+ -179:sc= 0 (180deg=-0.00354) USER MOD Single : A 60 THR OG1 : rot 94:sc= 1.26 USER MOD Single : A 64 SER OG : rot 180:sc= 0 USER MOD Single : A 65 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 68 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 143 N PRO A 38 17.773 -1.805 7.203 1.00 0.00 N ATOM 144 CA PRO A 38 17.002 -3.053 7.197 1.00 0.00 C ATOM 145 C PRO A 38 16.564 -3.406 5.783 1.00 0.00 C ATOM 146 O PRO A 38 15.993 -2.563 5.065 1.00 0.00 O ATOM 147 CB PRO A 38 15.777 -2.741 8.070 1.00 0.00 C ATOM 148 CG PRO A 38 16.116 -1.477 8.790 1.00 0.00 C ATOM 149 CD PRO A 38 17.086 -0.741 7.920 1.00 0.00 C ATOM 0 HA PRO A 38 17.579 -3.901 7.565 1.00 0.00 H new ATOM 0 HB2 PRO A 38 14.881 -2.618 7.461 1.00 0.00 H new ATOM 0 HB3 PRO A 38 15.577 -3.551 8.771 1.00 0.00 H new ATOM 0 HG2 PRO A 38 15.222 -0.879 8.967 1.00 0.00 H new ATOM 0 HG3 PRO A 38 16.554 -1.691 9.765 1.00 0.00 H new ATOM 0 HD2 PRO A 38 16.577 -0.061 7.237 1.00 0.00 H new ATOM 0 HD3 PRO A 38 17.779 -0.141 8.510 1.00 0.00 H new ATOM 157 N GLY A 39 16.870 -4.617 5.364 1.00 0.00 N ATOM 158 CA GLY A 39 16.543 -5.047 4.023 1.00 0.00 C ATOM 159 C GLY A 39 17.417 -4.347 3.014 1.00 0.00 C ATOM 160 O GLY A 39 17.043 -4.187 1.848 1.00 0.00 O ATOM 0 H GLY A 39 17.344 -5.319 5.933 1.00 0.00 H new ATOM 0 HA2 GLY A 39 16.674 -6.126 3.939 1.00 0.00 H new ATOM 0 HA3 GLY A 39 15.495 -4.836 3.813 1.00 0.00 H new ATOM 164 N GLY A 40 18.568 -3.871 3.488 1.00 0.00 N ATOM 165 CA GLY A 40 19.510 -3.153 2.652 1.00 0.00 C ATOM 166 C GLY A 40 19.000 -1.792 2.262 1.00 0.00 C ATOM 167 O GLY A 40 19.605 -1.106 1.435 1.00 0.00 O ATOM 0 H GLY A 40 18.866 -3.975 4.458 1.00 0.00 H new ATOM 0 HA2 GLY A 40 20.456 -3.046 3.182 1.00 0.00 H new ATOM 0 HA3 GLY A 40 19.712 -3.735 1.753 1.00 0.00 H new ATOM 171 N GLY A 41 17.877 -1.400 2.851 1.00 0.00 N ATOM 172 CA GLY A 41 17.259 -0.142 2.527 1.00 0.00 C ATOM 173 C GLY A 41 16.589 -0.176 1.169 1.00 0.00 C ATOM 174 O GLY A 41 16.105 0.840 0.682 1.00 0.00 O ATOM 0 H GLY A 41 17.382 -1.945 3.557 1.00 0.00 H new ATOM 0 HA2 GLY A 41 16.521 0.107 3.290 1.00 0.00 H new ATOM 0 HA3 GLY A 41 18.011 0.647 2.541 1.00 0.00 H new ATOM 178 N LEU A 42 16.538 -1.357 0.573 1.00 0.00 N ATOM 179 CA LEU A 42 16.018 -1.526 -0.757 1.00 0.00 C ATOM 180 C LEU A 42 14.517 -1.665 -0.741 1.00 0.00 C ATOM 181 O LEU A 42 13.838 -1.352 -1.717 1.00 0.00 O ATOM 182 CB LEU A 42 16.627 -2.777 -1.381 1.00 0.00 C ATOM 183 CG LEU A 42 18.155 -2.854 -1.424 1.00 0.00 C ATOM 184 CD1 LEU A 42 18.602 -4.134 -2.100 1.00 0.00 C ATOM 185 CD2 LEU A 42 18.745 -1.645 -2.128 1.00 0.00 C ATOM 0 H LEU A 42 16.859 -2.222 1.007 1.00 0.00 H new ATOM 0 HA LEU A 42 16.279 -0.643 -1.341 1.00 0.00 H new ATOM 0 HB2 LEU A 42 16.259 -3.644 -0.832 1.00 0.00 H new ATOM 0 HB3 LEU A 42 16.254 -2.864 -2.401 1.00 0.00 H new ATOM 0 HG LEU A 42 18.521 -2.856 -0.397 1.00 0.00 H new ATOM 0 HD11 LEU A 42 19.691 -4.173 -2.122 1.00 0.00 H new ATOM 0 HD12 LEU A 42 18.220 -4.991 -1.545 1.00 0.00 H new ATOM 0 HD13 LEU A 42 18.217 -4.161 -3.119 1.00 0.00 H new ATOM 0 HD21 LEU A 42 19.832 -1.727 -2.143 1.00 0.00 H new ATOM 0 HD22 LEU A 42 18.370 -1.600 -3.151 1.00 0.00 H new ATOM 0 HD23 LEU A 42 18.457 -0.738 -1.596 1.00 0.00 H new ATOM 197 N HIS A 43 13.994 -2.106 0.368 1.00 0.00 N ATOM 198 CA HIS A 43 12.587 -2.391 0.453 1.00 0.00 C ATOM 199 C HIS A 43 11.920 -1.354 1.296 1.00 0.00 C ATOM 200 O HIS A 43 11.921 -1.443 2.526 1.00 0.00 O ATOM 201 CB HIS A 43 12.319 -3.786 1.040 1.00 0.00 C ATOM 202 CG HIS A 43 13.140 -4.881 0.420 1.00 0.00 C ATOM 203 ND1 HIS A 43 12.891 -5.401 -0.819 1.00 0.00 N ATOM 204 CD2 HIS A 43 14.225 -5.539 0.886 1.00 0.00 C ATOM 205 CE1 HIS A 43 13.778 -6.328 -1.092 1.00 0.00 C ATOM 206 NE2 HIS A 43 14.598 -6.432 -0.076 1.00 0.00 N ATOM 0 H HIS A 43 14.519 -2.276 1.226 1.00 0.00 H new ATOM 0 HA HIS A 43 12.180 -2.374 -0.558 1.00 0.00 H new ATOM 0 HB2 HIS A 43 12.516 -3.761 2.112 1.00 0.00 H new ATOM 0 HB3 HIS A 43 11.263 -4.024 0.916 1.00 0.00 H new ATOM 0 HD2 HIS A 43 14.706 -5.387 1.841 1.00 0.00 H new ATOM 0 HE1 HIS A 43 13.824 -6.908 -2.002 1.00 0.00 H new ATOM 0 HE2 HIS A 43 15.387 -7.076 -0.014 1.00 0.00 H new ATOM 215 N ARG A 44 11.427 -0.344 0.648 1.00 0.00 N ATOM 216 CA ARG A 44 10.724 0.720 1.316 1.00 0.00 C ATOM 217 C ARG A 44 9.400 0.971 0.659 1.00 0.00 C ATOM 218 O ARG A 44 9.247 0.834 -0.559 1.00 0.00 O ATOM 219 CB ARG A 44 11.464 2.038 1.214 1.00 0.00 C ATOM 220 CG ARG A 44 12.836 2.137 1.854 1.00 0.00 C ATOM 221 CD ARG A 44 13.466 3.482 1.480 1.00 0.00 C ATOM 222 NE ARG A 44 14.647 3.810 2.275 1.00 0.00 N ATOM 223 CZ ARG A 44 15.796 4.326 1.808 1.00 0.00 C ATOM 224 NH1 ARG A 44 16.023 4.416 0.495 1.00 0.00 N ATOM 225 NH2 ARG A 44 16.730 4.727 2.660 1.00 0.00 N ATOM 0 H ARG A 44 11.498 -0.229 -0.363 1.00 0.00 H new ATOM 0 HA ARG A 44 10.624 0.401 2.353 1.00 0.00 H new ATOM 0 HB2 ARG A 44 11.571 2.280 0.157 1.00 0.00 H new ATOM 0 HB3 ARG A 44 10.833 2.810 1.655 1.00 0.00 H new ATOM 0 HG2 ARG A 44 12.753 2.049 2.937 1.00 0.00 H new ATOM 0 HG3 ARG A 44 13.469 1.317 1.515 1.00 0.00 H new ATOM 0 HD2 ARG A 44 13.740 3.466 0.425 1.00 0.00 H new ATOM 0 HD3 ARG A 44 12.723 4.270 1.604 1.00 0.00 H new ATOM 0 HE ARG A 44 14.594 3.631 3.278 1.00 0.00 H new ATOM 0 HH11 ARG A 44 15.319 4.091 -0.168 1.00 0.00 H new ATOM 0 HH12 ARG A 44 16.900 4.810 0.155 1.00 0.00 H new ATOM 0 HH21 ARG A 44 16.574 4.643 3.664 1.00 0.00 H new ATOM 0 HH22 ARG A 44 17.604 5.120 2.311 1.00 0.00 H new ATOM 239 N CYS A 45 8.468 1.321 1.457 1.00 0.00 N ATOM 240 CA CYS A 45 7.207 1.850 1.001 1.00 0.00 C ATOM 241 C CYS A 45 7.317 3.339 1.085 1.00 0.00 C ATOM 242 O CYS A 45 7.512 3.866 2.168 1.00 0.00 O ATOM 243 CB CYS A 45 6.009 1.338 1.825 1.00 0.00 C ATOM 244 SG CYS A 45 4.441 2.289 1.596 1.00 0.00 S ATOM 0 H CYS A 45 8.544 1.253 2.472 1.00 0.00 H new ATOM 0 HA CYS A 45 7.015 1.517 -0.019 1.00 0.00 H new ATOM 0 HB2 CYS A 45 5.826 0.296 1.563 1.00 0.00 H new ATOM 0 HB3 CYS A 45 6.278 1.359 2.881 1.00 0.00 H new ATOM 0 HG CYS A 45 3.515 1.497 1.143 1.00 0.00 H new ATOM 249 N LEU A 46 7.210 4.014 -0.030 1.00 0.00 N ATOM 250 CA LEU A 46 7.386 5.467 -0.075 1.00 0.00 C ATOM 251 C LEU A 46 6.353 6.182 0.784 1.00 0.00 C ATOM 252 O LEU A 46 6.657 7.172 1.433 1.00 0.00 O ATOM 253 CB LEU A 46 7.328 5.976 -1.514 1.00 0.00 C ATOM 254 CG LEU A 46 8.375 5.429 -2.467 1.00 0.00 C ATOM 255 CD1 LEU A 46 8.174 5.992 -3.865 1.00 0.00 C ATOM 256 CD2 LEU A 46 9.784 5.714 -1.964 1.00 0.00 C ATOM 0 H LEU A 46 7.000 3.589 -0.933 1.00 0.00 H new ATOM 0 HA LEU A 46 8.372 5.690 0.334 1.00 0.00 H new ATOM 0 HB2 LEU A 46 6.343 5.744 -1.919 1.00 0.00 H new ATOM 0 HB3 LEU A 46 7.417 7.062 -1.496 1.00 0.00 H new ATOM 0 HG LEU A 46 8.253 4.347 -2.513 1.00 0.00 H new ATOM 0 HD11 LEU A 46 8.935 5.588 -4.533 1.00 0.00 H new ATOM 0 HD12 LEU A 46 7.185 5.714 -4.230 1.00 0.00 H new ATOM 0 HD13 LEU A 46 8.258 7.078 -3.835 1.00 0.00 H new ATOM 0 HD21 LEU A 46 10.511 5.310 -2.669 1.00 0.00 H new ATOM 0 HD22 LEU A 46 9.927 6.791 -1.873 1.00 0.00 H new ATOM 0 HD23 LEU A 46 9.924 5.246 -0.990 1.00 0.00 H new ATOM 268 N ALA A 47 5.151 5.658 0.797 1.00 0.00 N ATOM 269 CA ALA A 47 4.066 6.223 1.594 1.00 0.00 C ATOM 270 C ALA A 47 4.295 6.037 3.099 1.00 0.00 C ATOM 271 O ALA A 47 3.672 6.717 3.911 1.00 0.00 O ATOM 272 CB ALA A 47 2.742 5.616 1.185 1.00 0.00 C ATOM 0 H ALA A 47 4.888 4.831 0.261 1.00 0.00 H new ATOM 0 HA ALA A 47 4.046 7.295 1.399 1.00 0.00 H new ATOM 0 HB1 ALA A 47 1.943 6.047 1.788 1.00 0.00 H new ATOM 0 HB2 ALA A 47 2.556 5.826 0.132 1.00 0.00 H new ATOM 0 HB3 ALA A 47 2.773 4.538 1.340 1.00 0.00 H new ATOM 278 N CYS A 48 5.175 5.120 3.466 1.00 0.00 N ATOM 279 CA CYS A 48 5.464 4.889 4.876 1.00 0.00 C ATOM 280 C CYS A 48 6.852 5.356 5.283 1.00 0.00 C ATOM 281 O CYS A 48 7.094 5.636 6.463 1.00 0.00 O ATOM 282 CB CYS A 48 5.188 3.431 5.303 1.00 0.00 C ATOM 283 SG CYS A 48 3.500 3.032 5.237 1.00 0.00 S ATOM 0 H CYS A 48 5.697 4.529 2.819 1.00 0.00 H new ATOM 0 HA CYS A 48 4.763 5.514 5.429 1.00 0.00 H new ATOM 0 HB2 CYS A 48 5.744 2.754 4.655 1.00 0.00 H new ATOM 0 HB3 CYS A 48 5.556 3.276 6.317 1.00 0.00 H new ATOM 0 HG CYS A 48 3.142 2.863 3.999 1.00 0.00 H new ATOM 288 N ALA A 49 7.758 5.433 4.296 1.00 0.00 N ATOM 289 CA ALA A 49 9.151 5.867 4.483 1.00 0.00 C ATOM 290 C ALA A 49 9.903 4.914 5.429 1.00 0.00 C ATOM 291 O ALA A 49 10.950 5.258 5.990 1.00 0.00 O ATOM 292 CB ALA A 49 9.203 7.310 4.999 1.00 0.00 C ATOM 0 H ALA A 49 7.539 5.191 3.329 1.00 0.00 H new ATOM 0 HA ALA A 49 9.650 5.835 3.514 1.00 0.00 H new ATOM 0 HB1 ALA A 49 10.242 7.612 5.131 1.00 0.00 H new ATOM 0 HB2 ALA A 49 8.721 7.971 4.279 1.00 0.00 H new ATOM 0 HB3 ALA A 49 8.683 7.374 5.955 1.00 0.00 H new ATOM 298 N ARG A 50 9.386 3.707 5.561 1.00 0.00 N ATOM 299 CA ARG A 50 9.953 2.721 6.457 1.00 0.00 C ATOM 300 C ARG A 50 10.497 1.527 5.697 1.00 0.00 C ATOM 301 O ARG A 50 10.226 1.365 4.492 1.00 0.00 O ATOM 302 CB ARG A 50 8.937 2.296 7.513 1.00 0.00 C ATOM 303 CG ARG A 50 8.516 3.431 8.420 1.00 0.00 C ATOM 304 CD ARG A 50 7.506 2.995 9.459 1.00 0.00 C ATOM 305 NE ARG A 50 6.273 2.490 8.865 1.00 0.00 N ATOM 306 CZ ARG A 50 5.069 3.046 9.013 1.00 0.00 C ATOM 307 NH1 ARG A 50 4.936 4.197 9.669 1.00 0.00 N ATOM 308 NH2 ARG A 50 4.008 2.456 8.488 1.00 0.00 N ATOM 0 H ARG A 50 8.564 3.385 5.051 1.00 0.00 H new ATOM 0 HA ARG A 50 10.794 3.185 6.972 1.00 0.00 H new ATOM 0 HB2 ARG A 50 8.056 1.888 7.018 1.00 0.00 H new ATOM 0 HB3 ARG A 50 9.363 1.495 8.117 1.00 0.00 H new ATOM 0 HG2 ARG A 50 9.395 3.838 8.920 1.00 0.00 H new ATOM 0 HG3 ARG A 50 8.091 4.234 7.819 1.00 0.00 H new ATOM 0 HD2 ARG A 50 7.947 2.220 10.086 1.00 0.00 H new ATOM 0 HD3 ARG A 50 7.273 3.838 10.110 1.00 0.00 H new ATOM 0 HE ARG A 50 6.336 1.648 8.293 1.00 0.00 H new ATOM 0 HH11 ARG A 50 5.757 4.658 10.061 1.00 0.00 H new ATOM 0 HH12 ARG A 50 4.013 4.618 9.779 1.00 0.00 H new ATOM 0 HH21 ARG A 50 4.113 1.581 7.974 1.00 0.00 H new ATOM 0 HH22 ARG A 50 3.085 2.876 8.597 1.00 0.00 H new ATOM 322 N TYR A 51 11.235 0.690 6.401 1.00 0.00 N ATOM 323 CA TYR A 51 11.945 -0.397 5.824 1.00 0.00 C ATOM 324 C TYR A 51 11.290 -1.728 6.107 1.00 0.00 C ATOM 325 O TYR A 51 10.535 -1.877 7.077 1.00 0.00 O ATOM 326 CB TYR A 51 13.330 -0.421 6.421 1.00 0.00 C ATOM 327 CG TYR A 51 14.148 0.801 6.146 1.00 0.00 C ATOM 328 CD1 TYR A 51 14.852 0.915 4.975 1.00 0.00 C ATOM 329 CD2 TYR A 51 14.217 1.846 7.064 1.00 0.00 C ATOM 330 CE1 TYR A 51 15.602 2.026 4.708 1.00 0.00 C ATOM 331 CE2 TYR A 51 14.970 2.965 6.804 1.00 0.00 C ATOM 332 CZ TYR A 51 15.659 3.047 5.622 1.00 0.00 C ATOM 333 OH TYR A 51 16.402 4.161 5.337 1.00 0.00 O ATOM 0 H TYR A 51 11.349 0.763 7.412 1.00 0.00 H new ATOM 0 HA TYR A 51 11.962 -0.253 4.744 1.00 0.00 H new ATOM 0 HB2 TYR A 51 13.244 -0.549 7.500 1.00 0.00 H new ATOM 0 HB3 TYR A 51 13.862 -1.292 6.038 1.00 0.00 H new ATOM 0 HD1 TYR A 51 14.813 0.114 4.252 1.00 0.00 H new ATOM 0 HD2 TYR A 51 13.671 1.776 7.993 1.00 0.00 H new ATOM 0 HE1 TYR A 51 16.149 2.100 3.779 1.00 0.00 H new ATOM 0 HE2 TYR A 51 15.019 3.770 7.522 1.00 0.00 H new ATOM 0 HH TYR A 51 16.341 4.794 6.082 1.00 0.00 H new ATOM 343 N PHE A 52 11.582 -2.683 5.252 1.00 0.00 N ATOM 344 CA PHE A 52 11.140 -4.056 5.400 1.00 0.00 C ATOM 345 C PHE A 52 12.304 -4.961 5.076 1.00 0.00 C ATOM 346 O PHE A 52 13.129 -4.631 4.219 1.00 0.00 O ATOM 347 CB PHE A 52 9.988 -4.376 4.447 1.00 0.00 C ATOM 348 CG PHE A 52 8.757 -3.546 4.655 1.00 0.00 C ATOM 349 CD1 PHE A 52 8.643 -2.294 4.076 1.00 0.00 C ATOM 350 CD2 PHE A 52 7.713 -4.022 5.424 1.00 0.00 C ATOM 351 CE1 PHE A 52 7.513 -1.534 4.263 1.00 0.00 C ATOM 352 CE2 PHE A 52 6.582 -3.265 5.615 1.00 0.00 C ATOM 353 CZ PHE A 52 6.485 -2.020 5.030 1.00 0.00 C ATOM 0 H PHE A 52 12.145 -2.526 4.416 1.00 0.00 H new ATOM 0 HA PHE A 52 10.790 -4.206 6.421 1.00 0.00 H new ATOM 0 HB2 PHE A 52 10.333 -4.240 3.422 1.00 0.00 H new ATOM 0 HB3 PHE A 52 9.724 -5.428 4.557 1.00 0.00 H new ATOM 0 HD1 PHE A 52 9.451 -1.910 3.471 1.00 0.00 H new ATOM 0 HD2 PHE A 52 7.786 -4.998 5.880 1.00 0.00 H new ATOM 0 HE1 PHE A 52 7.435 -0.558 3.808 1.00 0.00 H new ATOM 0 HE2 PHE A 52 5.772 -3.644 6.221 1.00 0.00 H new ATOM 0 HZ PHE A 52 5.596 -1.425 5.176 1.00 0.00 H new ATOM 363 N ILE A 53 12.375 -6.091 5.737 1.00 0.00 N ATOM 364 CA ILE A 53 13.447 -7.026 5.519 1.00 0.00 C ATOM 365 C ILE A 53 13.238 -7.863 4.265 1.00 0.00 C ATOM 366 O ILE A 53 14.166 -8.505 3.776 1.00 0.00 O ATOM 367 CB ILE A 53 13.640 -7.957 6.719 1.00 0.00 C ATOM 368 CG1 ILE A 53 12.353 -8.741 7.043 1.00 0.00 C ATOM 369 CG2 ILE A 53 14.145 -7.185 7.922 1.00 0.00 C ATOM 370 CD1 ILE A 53 12.504 -9.739 8.172 1.00 0.00 C ATOM 0 H ILE A 53 11.694 -6.385 6.437 1.00 0.00 H new ATOM 0 HA ILE A 53 14.345 -6.422 5.387 1.00 0.00 H new ATOM 0 HB ILE A 53 14.399 -8.693 6.453 1.00 0.00 H new ATOM 0 HG12 ILE A 53 11.565 -8.034 7.301 1.00 0.00 H new ATOM 0 HG13 ILE A 53 12.027 -9.269 6.147 1.00 0.00 H new ATOM 0 HG21 ILE A 53 14.275 -7.866 8.763 1.00 0.00 H new ATOM 0 HG22 ILE A 53 15.101 -6.720 7.681 1.00 0.00 H new ATOM 0 HG23 ILE A 53 13.423 -6.413 8.188 1.00 0.00 H new ATOM 0 HD11 ILE A 53 11.554 -10.248 8.337 1.00 0.00 H new ATOM 0 HD12 ILE A 53 13.268 -10.471 7.911 1.00 0.00 H new ATOM 0 HD13 ILE A 53 12.799 -9.217 9.082 1.00 0.00 H new ATOM 382 N ASP A 54 12.023 -7.868 3.756 1.00 0.00 N ATOM 383 CA ASP A 54 11.719 -8.632 2.555 1.00 0.00 C ATOM 384 C ASP A 54 10.880 -7.814 1.645 1.00 0.00 C ATOM 385 O ASP A 54 10.119 -6.950 2.099 1.00 0.00 O ATOM 386 CB ASP A 54 10.927 -9.915 2.863 1.00 0.00 C ATOM 387 CG ASP A 54 11.613 -10.869 3.786 1.00 0.00 C ATOM 388 OD1 ASP A 54 12.533 -11.590 3.350 1.00 0.00 O ATOM 389 OD2 ASP A 54 11.224 -10.932 4.951 1.00 0.00 O ATOM 0 H ASP A 54 11.233 -7.357 4.149 1.00 0.00 H new ATOM 0 HA ASP A 54 12.675 -8.898 2.103 1.00 0.00 H new ATOM 0 HB2 ASP A 54 9.967 -9.637 3.298 1.00 0.00 H new ATOM 0 HB3 ASP A 54 10.715 -10.428 1.925 1.00 0.00 H new ATOM 394 N SER A 55 10.982 -8.082 0.371 1.00 0.00 N ATOM 395 CA SER A 55 10.128 -7.454 -0.594 1.00 0.00 C ATOM 396 C SER A 55 8.762 -8.082 -0.460 1.00 0.00 C ATOM 397 O SER A 55 7.746 -7.434 -0.659 1.00 0.00 O ATOM 398 CB SER A 55 10.683 -7.638 -2.020 1.00 0.00 C ATOM 399 OG SER A 55 9.838 -7.031 -2.991 1.00 0.00 O ATOM 0 H SER A 55 11.656 -8.738 -0.023 1.00 0.00 H new ATOM 0 HA SER A 55 10.072 -6.380 -0.414 1.00 0.00 H new ATOM 0 HB2 SER A 55 11.681 -7.204 -2.082 1.00 0.00 H new ATOM 0 HB3 SER A 55 10.784 -8.701 -2.238 1.00 0.00 H new ATOM 0 HG SER A 55 10.218 -7.164 -3.884 1.00 0.00 H new ATOM 405 N THR A 56 8.759 -9.352 -0.059 1.00 0.00 N ATOM 406 CA THR A 56 7.553 -10.086 0.168 1.00 0.00 C ATOM 407 C THR A 56 6.742 -9.430 1.308 1.00 0.00 C ATOM 408 O THR A 56 5.511 -9.342 1.242 1.00 0.00 O ATOM 409 CB THR A 56 7.879 -11.544 0.496 1.00 0.00 C ATOM 410 OG1 THR A 56 8.765 -12.063 -0.524 1.00 0.00 O ATOM 411 CG2 THR A 56 6.617 -12.389 0.533 1.00 0.00 C ATOM 0 H THR A 56 9.609 -9.889 0.114 1.00 0.00 H new ATOM 0 HA THR A 56 6.946 -10.068 -0.737 1.00 0.00 H new ATOM 0 HB THR A 56 8.352 -11.586 1.477 1.00 0.00 H new ATOM 0 HG1 THR A 56 8.983 -12.997 -0.324 1.00 0.00 H new ATOM 0 HG21 THR A 56 6.877 -13.421 0.768 1.00 0.00 H new ATOM 0 HG22 THR A 56 5.942 -12.002 1.296 1.00 0.00 H new ATOM 0 HG23 THR A 56 6.125 -12.351 -0.439 1.00 0.00 H new ATOM 419 N ASN A 57 7.448 -8.932 2.329 1.00 0.00 N ATOM 420 CA ASN A 57 6.822 -8.211 3.409 1.00 0.00 C ATOM 421 C ASN A 57 6.284 -6.890 2.924 1.00 0.00 C ATOM 422 O ASN A 57 5.163 -6.512 3.234 1.00 0.00 O ATOM 423 CB ASN A 57 7.788 -7.991 4.591 1.00 0.00 C ATOM 424 CG ASN A 57 7.751 -9.077 5.662 1.00 0.00 C ATOM 425 OD1 ASN A 57 8.676 -9.999 5.637 1.00 0.00 O flip ATOM 426 ND2 ASN A 57 6.918 -9.027 6.558 1.00 0.00 N flip ATOM 0 H ASN A 57 8.460 -9.024 2.417 1.00 0.00 H new ATOM 0 HA ASN A 57 5.994 -8.822 3.768 1.00 0.00 H new ATOM 0 HB2 ASN A 57 8.804 -7.919 4.202 1.00 0.00 H new ATOM 0 HB3 ASN A 57 7.556 -7.033 5.057 1.00 0.00 H new ATOM 0 HD21 ASN A 57 6.207 -8.296 6.553 1.00 0.00 H new ATOM 0 HD22 ASN A 57 6.935 -9.716 7.310 1.00 0.00 H new ATOM 433 N LEU A 58 7.084 -6.213 2.140 1.00 0.00 N ATOM 434 CA LEU A 58 6.734 -4.926 1.589 1.00 0.00 C ATOM 435 C LEU A 58 5.503 -5.008 0.674 1.00 0.00 C ATOM 436 O LEU A 58 4.573 -4.226 0.807 1.00 0.00 O ATOM 437 CB LEU A 58 7.986 -4.323 0.893 1.00 0.00 C ATOM 438 CG LEU A 58 7.843 -3.008 0.119 1.00 0.00 C ATOM 439 CD1 LEU A 58 7.233 -3.207 -1.242 1.00 0.00 C ATOM 440 CD2 LEU A 58 7.073 -1.996 0.928 1.00 0.00 C ATOM 0 H LEU A 58 8.008 -6.543 1.862 1.00 0.00 H new ATOM 0 HA LEU A 58 6.435 -4.251 2.391 1.00 0.00 H new ATOM 0 HB2 LEU A 58 8.748 -4.174 1.658 1.00 0.00 H new ATOM 0 HB3 LEU A 58 8.371 -5.072 0.201 1.00 0.00 H new ATOM 0 HG LEU A 58 8.847 -2.619 -0.049 1.00 0.00 H new ATOM 0 HD11 LEU A 58 7.154 -2.245 -1.749 1.00 0.00 H new ATOM 0 HD12 LEU A 58 7.863 -3.876 -1.829 1.00 0.00 H new ATOM 0 HD13 LEU A 58 6.240 -3.644 -1.135 1.00 0.00 H new ATOM 0 HD21 LEU A 58 6.983 -1.070 0.361 1.00 0.00 H new ATOM 0 HD22 LEU A 58 6.079 -2.386 1.147 1.00 0.00 H new ATOM 0 HD23 LEU A 58 7.600 -1.800 1.862 1.00 0.00 H new ATOM 452 N LYS A 59 5.517 -5.932 -0.237 1.00 0.00 N ATOM 453 CA LYS A 59 4.386 -6.115 -1.162 1.00 0.00 C ATOM 454 C LYS A 59 3.081 -6.490 -0.418 1.00 0.00 C ATOM 455 O LYS A 59 2.006 -5.987 -0.752 1.00 0.00 O ATOM 456 CB LYS A 59 4.729 -7.107 -2.292 1.00 0.00 C ATOM 457 CG LYS A 59 4.980 -8.539 -1.848 1.00 0.00 C ATOM 458 CD LYS A 59 5.553 -9.391 -2.981 1.00 0.00 C ATOM 459 CE LYS A 59 4.636 -9.466 -4.195 1.00 0.00 C ATOM 460 NZ LYS A 59 3.361 -10.144 -3.906 1.00 0.00 N ATOM 0 H LYS A 59 6.289 -6.583 -0.378 1.00 0.00 H new ATOM 0 HA LYS A 59 4.199 -5.152 -1.638 1.00 0.00 H new ATOM 0 HB2 LYS A 59 3.912 -7.106 -3.014 1.00 0.00 H new ATOM 0 HB3 LYS A 59 5.615 -6.745 -2.813 1.00 0.00 H new ATOM 0 HG2 LYS A 59 5.671 -8.543 -1.005 1.00 0.00 H new ATOM 0 HG3 LYS A 59 4.047 -8.980 -1.497 1.00 0.00 H new ATOM 0 HD2 LYS A 59 6.516 -8.980 -3.285 1.00 0.00 H new ATOM 0 HD3 LYS A 59 5.739 -10.399 -2.611 1.00 0.00 H new ATOM 0 HE2 LYS A 59 4.433 -8.457 -4.554 1.00 0.00 H new ATOM 0 HE3 LYS A 59 5.148 -9.993 -5.000 1.00 0.00 H new ATOM 0 HZ1 LYS A 59 2.784 -10.182 -4.770 1.00 0.00 H new ATOM 0 HZ2 LYS A 59 3.550 -11.111 -3.573 1.00 0.00 H new ATOM 0 HZ3 LYS A 59 2.848 -9.619 -3.170 1.00 0.00 H new ATOM 474 N THR A 60 3.190 -7.338 0.611 1.00 0.00 N ATOM 475 CA THR A 60 2.037 -7.707 1.452 1.00 0.00 C ATOM 476 C THR A 60 1.573 -6.478 2.243 1.00 0.00 C ATOM 477 O THR A 60 0.412 -6.326 2.567 1.00 0.00 O ATOM 478 CB THR A 60 2.400 -8.841 2.414 1.00 0.00 C ATOM 479 OG1 THR A 60 2.938 -9.951 1.665 1.00 0.00 O ATOM 480 CG2 THR A 60 1.178 -9.316 3.190 1.00 0.00 C ATOM 0 H THR A 60 4.065 -7.784 0.885 1.00 0.00 H new ATOM 0 HA THR A 60 1.231 -8.057 0.807 1.00 0.00 H new ATOM 0 HB THR A 60 3.139 -8.464 3.121 1.00 0.00 H new ATOM 0 HG1 THR A 60 3.915 -9.885 1.639 1.00 0.00 H new ATOM 0 HG21 THR A 60 1.466 -10.122 3.865 1.00 0.00 H new ATOM 0 HG22 THR A 60 0.769 -8.487 3.768 1.00 0.00 H new ATOM 0 HG23 THR A 60 0.423 -9.680 2.493 1.00 0.00 H new ATOM 488 N HIS A 61 2.500 -5.612 2.537 1.00 0.00 N ATOM 489 CA HIS A 61 2.210 -4.359 3.186 1.00 0.00 C ATOM 490 C HIS A 61 1.165 -3.505 2.402 1.00 0.00 C ATOM 491 O HIS A 61 0.436 -2.715 2.998 1.00 0.00 O ATOM 492 CB HIS A 61 3.527 -3.595 3.488 1.00 0.00 C ATOM 493 CG HIS A 61 3.348 -2.169 3.845 1.00 0.00 C ATOM 494 ND1 HIS A 61 2.897 -1.735 5.058 1.00 0.00 N ATOM 495 CD2 HIS A 61 3.489 -1.068 3.091 1.00 0.00 C ATOM 496 CE1 HIS A 61 2.761 -0.441 5.007 1.00 0.00 C ATOM 497 NE2 HIS A 61 3.112 -0.031 3.851 1.00 0.00 N ATOM 0 H HIS A 61 3.489 -5.754 2.332 1.00 0.00 H new ATOM 0 HA HIS A 61 1.731 -4.573 4.141 1.00 0.00 H new ATOM 0 HB2 HIS A 61 4.043 -4.098 4.306 1.00 0.00 H new ATOM 0 HB3 HIS A 61 4.176 -3.658 2.614 1.00 0.00 H new ATOM 0 HD2 HIS A 61 3.838 -1.026 2.070 1.00 0.00 H new ATOM 0 HE1 HIS A 61 2.408 0.185 5.814 1.00 0.00 H new ATOM 0 HE2 HIS A 61 3.106 0.943 3.550 1.00 0.00 H new ATOM 505 N PHE A 62 1.091 -3.659 1.082 1.00 0.00 N ATOM 506 CA PHE A 62 0.098 -2.889 0.331 1.00 0.00 C ATOM 507 C PHE A 62 -1.109 -3.773 0.011 1.00 0.00 C ATOM 508 O PHE A 62 -1.957 -3.410 -0.793 1.00 0.00 O ATOM 509 CB PHE A 62 0.642 -2.348 -0.988 1.00 0.00 C ATOM 510 CG PHE A 62 2.032 -1.834 -0.955 1.00 0.00 C ATOM 511 CD1 PHE A 62 2.368 -0.714 -0.234 1.00 0.00 C ATOM 512 CD2 PHE A 62 3.005 -2.480 -1.667 1.00 0.00 C ATOM 513 CE1 PHE A 62 3.663 -0.256 -0.217 1.00 0.00 C ATOM 514 CE2 PHE A 62 4.288 -2.038 -1.666 1.00 0.00 C ATOM 515 CZ PHE A 62 4.639 -0.929 -0.946 1.00 0.00 C ATOM 0 H PHE A 62 1.679 -4.282 0.527 1.00 0.00 H new ATOM 0 HA PHE A 62 -0.179 -2.045 0.963 1.00 0.00 H new ATOM 0 HB2 PHE A 62 0.586 -3.141 -1.734 1.00 0.00 H new ATOM 0 HB3 PHE A 62 -0.013 -1.545 -1.327 1.00 0.00 H new ATOM 0 HD1 PHE A 62 1.607 -0.189 0.324 1.00 0.00 H new ATOM 0 HD2 PHE A 62 2.747 -3.358 -2.241 1.00 0.00 H new ATOM 0 HE1 PHE A 62 3.922 0.621 0.358 1.00 0.00 H new ATOM 0 HE2 PHE A 62 5.037 -2.565 -2.238 1.00 0.00 H new ATOM 0 HZ PHE A 62 5.661 -0.580 -0.943 1.00 0.00 H new ATOM 525 N ARG A 63 -1.180 -4.936 0.635 1.00 0.00 N ATOM 526 CA ARG A 63 -2.278 -5.855 0.420 1.00 0.00 C ATOM 527 C ARG A 63 -3.530 -5.207 1.047 1.00 0.00 C ATOM 528 O ARG A 63 -4.658 -5.377 0.570 1.00 0.00 O ATOM 529 CB ARG A 63 -1.913 -7.175 1.125 1.00 0.00 C ATOM 530 CG ARG A 63 -2.586 -8.451 0.662 1.00 0.00 C ATOM 531 CD ARG A 63 -4.077 -8.447 0.820 1.00 0.00 C ATOM 532 NE ARG A 63 -4.514 -8.246 2.217 1.00 0.00 N ATOM 533 CZ ARG A 63 -5.799 -8.182 2.605 1.00 0.00 C ATOM 534 NH1 ARG A 63 -6.777 -8.407 1.737 1.00 0.00 N ATOM 535 NH2 ARG A 63 -6.102 -7.909 3.863 1.00 0.00 N ATOM 0 H ARG A 63 -0.481 -5.266 1.301 1.00 0.00 H new ATOM 0 HA ARG A 63 -2.469 -6.061 -0.633 1.00 0.00 H new ATOM 0 HB2 ARG A 63 -0.836 -7.315 1.030 1.00 0.00 H new ATOM 0 HB3 ARG A 63 -2.127 -7.054 2.187 1.00 0.00 H new ATOM 0 HG2 ARG A 63 -2.343 -8.618 -0.387 1.00 0.00 H new ATOM 0 HG3 ARG A 63 -2.174 -9.291 1.222 1.00 0.00 H new ATOM 0 HD2 ARG A 63 -4.500 -7.659 0.197 1.00 0.00 H new ATOM 0 HD3 ARG A 63 -4.477 -9.392 0.453 1.00 0.00 H new ATOM 0 HE ARG A 63 -3.794 -8.150 2.933 1.00 0.00 H new ATOM 0 HH11 ARG A 63 -6.556 -8.631 0.767 1.00 0.00 H new ATOM 0 HH12 ARG A 63 -7.750 -8.356 2.040 1.00 0.00 H new ATOM 0 HH21 ARG A 63 -5.359 -7.746 4.543 1.00 0.00 H new ATOM 0 HH22 ARG A 63 -7.079 -7.861 4.154 1.00 0.00 H new ATOM 549 N SER A 64 -3.291 -4.443 2.096 1.00 0.00 N ATOM 550 CA SER A 64 -4.312 -3.723 2.813 1.00 0.00 C ATOM 551 C SER A 64 -4.831 -2.531 1.970 1.00 0.00 C ATOM 552 O SER A 64 -4.078 -1.597 1.651 1.00 0.00 O ATOM 553 CB SER A 64 -3.713 -3.234 4.123 1.00 0.00 C ATOM 554 OG SER A 64 -3.111 -4.318 4.831 1.00 0.00 O ATOM 0 H SER A 64 -2.355 -4.306 2.478 1.00 0.00 H new ATOM 0 HA SER A 64 -5.161 -4.377 3.013 1.00 0.00 H new ATOM 0 HB2 SER A 64 -2.968 -2.463 3.924 1.00 0.00 H new ATOM 0 HB3 SER A 64 -4.489 -2.777 4.737 1.00 0.00 H new ATOM 0 HG SER A 64 -2.728 -3.988 5.671 1.00 0.00 H new ATOM 560 N LYS A 65 -6.116 -2.577 1.624 1.00 0.00 N ATOM 561 CA LYS A 65 -6.767 -1.563 0.781 1.00 0.00 C ATOM 562 C LYS A 65 -6.768 -0.167 1.427 1.00 0.00 C ATOM 563 O LYS A 65 -6.637 0.837 0.735 1.00 0.00 O ATOM 564 CB LYS A 65 -8.213 -1.984 0.456 1.00 0.00 C ATOM 565 CG LYS A 65 -9.079 -2.196 1.695 1.00 0.00 C ATOM 566 CD LYS A 65 -10.526 -2.515 1.369 1.00 0.00 C ATOM 567 CE LYS A 65 -10.675 -3.799 0.587 1.00 0.00 C ATOM 568 NZ LYS A 65 -12.090 -4.090 0.294 1.00 0.00 N ATOM 0 H LYS A 65 -6.744 -3.324 1.921 1.00 0.00 H new ATOM 0 HA LYS A 65 -6.184 -1.498 -0.138 1.00 0.00 H new ATOM 0 HB2 LYS A 65 -8.672 -1.221 -0.172 1.00 0.00 H new ATOM 0 HB3 LYS A 65 -8.193 -2.906 -0.125 1.00 0.00 H new ATOM 0 HG2 LYS A 65 -8.660 -3.009 2.288 1.00 0.00 H new ATOM 0 HG3 LYS A 65 -9.042 -1.299 2.313 1.00 0.00 H new ATOM 0 HD2 LYS A 65 -11.095 -2.590 2.295 1.00 0.00 H new ATOM 0 HD3 LYS A 65 -10.955 -1.693 0.796 1.00 0.00 H new ATOM 0 HE2 LYS A 65 -10.117 -3.725 -0.346 1.00 0.00 H new ATOM 0 HE3 LYS A 65 -10.242 -4.624 1.153 1.00 0.00 H new ATOM 0 HZ1 LYS A 65 -12.158 -4.978 -0.244 1.00 0.00 H new ATOM 0 HZ2 LYS A 65 -12.617 -4.184 1.186 1.00 0.00 H new ATOM 0 HZ3 LYS A 65 -12.495 -3.314 -0.267 1.00 0.00 H new ATOM 582 N ASP A 66 -6.889 -0.125 2.760 1.00 0.00 N ATOM 583 CA ASP A 66 -6.995 1.135 3.518 1.00 0.00 C ATOM 584 C ASP A 66 -5.850 2.075 3.226 1.00 0.00 C ATOM 585 O ASP A 66 -6.054 3.281 3.043 1.00 0.00 O ATOM 586 CB ASP A 66 -7.049 0.859 5.016 1.00 0.00 C ATOM 587 CG ASP A 66 -7.126 2.125 5.842 1.00 0.00 C ATOM 588 OD1 ASP A 66 -8.229 2.684 5.996 1.00 0.00 O ATOM 589 OD2 ASP A 66 -6.088 2.579 6.345 1.00 0.00 O ATOM 0 H ASP A 66 -6.916 -0.960 3.345 1.00 0.00 H new ATOM 0 HA ASP A 66 -7.919 1.616 3.198 1.00 0.00 H new ATOM 0 HB2 ASP A 66 -7.915 0.234 5.235 1.00 0.00 H new ATOM 0 HB3 ASP A 66 -6.165 0.292 5.309 1.00 0.00 H new ATOM 594 N HIS A 67 -4.677 1.515 3.166 1.00 0.00 N ATOM 595 CA HIS A 67 -3.449 2.260 2.921 1.00 0.00 C ATOM 596 C HIS A 67 -3.471 2.892 1.594 1.00 0.00 C ATOM 597 O HIS A 67 -3.309 4.082 1.473 1.00 0.00 O ATOM 598 CB HIS A 67 -2.261 1.326 2.990 1.00 0.00 C ATOM 599 CG HIS A 67 -0.939 1.921 2.843 1.00 0.00 C ATOM 600 ND1 HIS A 67 -0.671 3.200 3.288 1.00 0.00 N ATOM 601 CD2 HIS A 67 0.187 1.307 2.697 1.00 0.00 C ATOM 602 CE1 HIS A 67 0.596 3.307 3.469 1.00 0.00 C ATOM 603 NE2 HIS A 67 1.152 2.188 3.134 1.00 0.00 N ATOM 0 H HIS A 67 -4.531 0.513 3.286 1.00 0.00 H new ATOM 0 HA HIS A 67 -3.369 3.034 3.684 1.00 0.00 H new ATOM 0 HB2 HIS A 67 -2.294 0.807 3.948 1.00 0.00 H new ATOM 0 HB3 HIS A 67 -2.380 0.570 2.214 1.00 0.00 H new ATOM 0 HD1 HIS A 67 -1.361 3.934 3.446 1.00 0.00 H new ATOM 0 HD2 HIS A 67 0.341 0.310 2.312 1.00 0.00 H new ATOM 0 HE1 HIS A 67 1.110 4.182 3.838 1.00 0.00 H new ATOM 611 N LYS A 68 -3.670 2.095 0.616 1.00 0.00 N ATOM 612 CA LYS A 68 -3.635 2.537 -0.724 1.00 0.00 C ATOM 613 C LYS A 68 -4.768 3.517 -0.982 1.00 0.00 C ATOM 614 O LYS A 68 -4.644 4.410 -1.797 1.00 0.00 O ATOM 615 CB LYS A 68 -3.663 1.348 -1.629 1.00 0.00 C ATOM 616 CG LYS A 68 -2.519 0.346 -1.346 1.00 0.00 C ATOM 617 CD LYS A 68 -2.604 -0.835 -2.309 1.00 0.00 C ATOM 618 CE LYS A 68 -2.519 -0.405 -3.774 1.00 0.00 C ATOM 619 NZ LYS A 68 -2.659 -1.553 -4.693 1.00 0.00 N ATOM 0 H LYS A 68 -3.865 1.100 0.725 1.00 0.00 H new ATOM 0 HA LYS A 68 -2.712 3.080 -0.928 1.00 0.00 H new ATOM 0 HB2 LYS A 68 -4.620 0.838 -1.520 1.00 0.00 H new ATOM 0 HB3 LYS A 68 -3.596 1.684 -2.664 1.00 0.00 H new ATOM 0 HG2 LYS A 68 -1.555 0.843 -1.453 1.00 0.00 H new ATOM 0 HG3 LYS A 68 -2.582 -0.009 -0.317 1.00 0.00 H new ATOM 0 HD2 LYS A 68 -1.797 -1.535 -2.092 1.00 0.00 H new ATOM 0 HD3 LYS A 68 -3.541 -1.367 -2.144 1.00 0.00 H new ATOM 0 HE2 LYS A 68 -3.300 0.326 -3.984 1.00 0.00 H new ATOM 0 HE3 LYS A 68 -1.564 0.089 -3.953 1.00 0.00 H new ATOM 0 HZ1 LYS A 68 -2.596 -1.220 -5.676 1.00 0.00 H new ATOM 0 HZ2 LYS A 68 -1.899 -2.239 -4.510 1.00 0.00 H new ATOM 0 HZ3 LYS A 68 -3.581 -2.009 -4.540 1.00 0.00 H new