USER MOD reduce.3.24.130724 H: found=0, std=0, add=468, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 469 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 34 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: A 69 HIS : no HD1:sc=-0.00804 X(o=-0.008,f=-0.2) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 THR OG1 : rot 99:sc= 1.24 USER MOD Single : A 23 GLN :FLIP amide:sc= -0.041 F(o=-1.3!,f=-0.041) USER MOD Single : A 26 MET CE :methyl 167:sc= 0 (180deg=-0.0989) USER MOD Single : A 30 MET CE :methyl -146:sc= -0.516 (180deg=-3.54!) USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 47 GLN :FLIP amide:sc= 0 F(o=-0.88,f=0) USER MOD Single : A 48 SER OG : rot 180:sc= 0 USER MOD Single : A 56 GLN : amide:sc= -2.58! C(o=-2.6!,f=-4.8!) USER MOD Single : A 61 SER OG : rot 81:sc= 1.26 USER MOD Single : A 62 THR OG1 : rot 180:sc= -0.436 USER MOD Single : A 65 THR OG1 : rot 180:sc= 0.0157 USER MOD Single : A 66 TYR OH : rot -159:sc= 0.819 USER MOD Single : A 71 HIS :FLIP no HD1:sc= -0.146 F(o=-0.85,f=-0.15) USER MOD Single : A 72 MET CE :methyl 145:sc= -0.176 (180deg=-2.21) USER MOD ----------------------------------------------------------------- ATOM 144 N TYR A 14 3.458 6.928 -9.652 1.00 0.00 N ATOM 145 CA TYR A 14 3.849 5.578 -9.279 1.00 0.00 C ATOM 146 C TYR A 14 4.534 5.616 -7.929 1.00 0.00 C ATOM 147 O TYR A 14 4.346 4.732 -7.086 1.00 0.00 O ATOM 148 CB TYR A 14 4.789 4.952 -10.322 1.00 0.00 C ATOM 149 CG TYR A 14 5.160 3.511 -10.063 1.00 0.00 C ATOM 150 CD1 TYR A 14 4.252 2.485 -10.271 1.00 0.00 C ATOM 151 CD2 TYR A 14 6.431 3.168 -9.623 1.00 0.00 C ATOM 152 CE1 TYR A 14 4.576 1.160 -10.062 1.00 0.00 C ATOM 153 CE2 TYR A 14 6.777 1.842 -9.401 1.00 0.00 C ATOM 154 CZ TYR A 14 5.844 0.847 -9.626 1.00 0.00 C ATOM 155 OH TYR A 14 6.180 -0.471 -9.417 1.00 0.00 O ATOM 0 HA TYR A 14 2.952 4.961 -9.230 1.00 0.00 H new ATOM 0 HB2 TYR A 14 4.316 5.019 -11.302 1.00 0.00 H new ATOM 0 HB3 TYR A 14 5.703 5.544 -10.367 1.00 0.00 H new ATOM 0 HD1 TYR A 14 3.256 2.731 -10.608 1.00 0.00 H new ATOM 0 HD2 TYR A 14 7.162 3.944 -9.451 1.00 0.00 H new ATOM 0 HE1 TYR A 14 3.848 0.382 -10.237 1.00 0.00 H new ATOM 0 HE2 TYR A 14 7.768 1.589 -9.055 1.00 0.00 H new ATOM 0 HH TYR A 14 7.110 -0.527 -9.112 1.00 0.00 H new ATOM 165 N ALA A 15 5.312 6.662 -7.711 1.00 0.00 N ATOM 166 CA ALA A 15 6.015 6.891 -6.462 1.00 0.00 C ATOM 167 C ALA A 15 5.039 7.072 -5.304 1.00 0.00 C ATOM 168 O ALA A 15 5.288 6.575 -4.203 1.00 0.00 O ATOM 169 CB ALA A 15 6.911 8.117 -6.582 1.00 0.00 C ATOM 0 H ALA A 15 5.475 7.388 -8.409 1.00 0.00 H new ATOM 0 HA ALA A 15 6.629 6.014 -6.256 1.00 0.00 H new ATOM 0 HB1 ALA A 15 7.434 8.279 -5.639 1.00 0.00 H new ATOM 0 HB2 ALA A 15 7.639 7.959 -7.378 1.00 0.00 H new ATOM 0 HB3 ALA A 15 6.303 8.991 -6.815 1.00 0.00 H new ATOM 175 N LEU A 16 3.929 7.760 -5.544 1.00 0.00 N ATOM 176 CA LEU A 16 2.943 7.977 -4.509 1.00 0.00 C ATOM 177 C LEU A 16 2.156 6.702 -4.257 1.00 0.00 C ATOM 178 O LEU A 16 1.686 6.438 -3.143 1.00 0.00 O ATOM 179 CB LEU A 16 2.033 9.169 -4.844 1.00 0.00 C ATOM 180 CG LEU A 16 1.018 9.005 -5.986 1.00 0.00 C ATOM 181 CD1 LEU A 16 -0.246 8.289 -5.504 1.00 0.00 C ATOM 182 CD2 LEU A 16 0.670 10.349 -6.564 1.00 0.00 C ATOM 0 H LEU A 16 3.695 8.174 -6.447 1.00 0.00 H new ATOM 0 HA LEU A 16 3.459 8.234 -3.584 1.00 0.00 H new ATOM 0 HB2 LEU A 16 1.480 9.431 -3.942 1.00 0.00 H new ATOM 0 HB3 LEU A 16 2.672 10.019 -5.085 1.00 0.00 H new ATOM 0 HG LEU A 16 1.475 8.391 -6.762 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -0.945 8.187 -6.334 1.00 0.00 H new ATOM 0 HD12 LEU A 16 0.017 7.300 -5.128 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -0.711 8.869 -4.706 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -0.050 10.222 -7.373 1.00 0.00 H new ATOM 0 HD22 LEU A 16 0.236 10.978 -5.787 1.00 0.00 H new ATOM 0 HD23 LEU A 16 1.572 10.823 -6.952 1.00 0.00 H new ATOM 194 N TYR A 17 2.046 5.900 -5.297 1.00 0.00 N ATOM 195 CA TYR A 17 1.398 4.592 -5.220 1.00 0.00 C ATOM 196 C TYR A 17 2.182 3.673 -4.296 1.00 0.00 C ATOM 197 O TYR A 17 1.640 3.097 -3.352 1.00 0.00 O ATOM 198 CB TYR A 17 1.263 3.968 -6.619 1.00 0.00 C ATOM 199 CG TYR A 17 0.704 2.563 -6.623 1.00 0.00 C ATOM 200 CD1 TYR A 17 -0.662 2.326 -6.577 1.00 0.00 C ATOM 201 CD2 TYR A 17 1.557 1.461 -6.677 1.00 0.00 C ATOM 202 CE1 TYR A 17 -1.160 1.039 -6.576 1.00 0.00 C ATOM 203 CE2 TYR A 17 1.060 0.176 -6.685 1.00 0.00 C ATOM 204 CZ TYR A 17 -0.300 -0.033 -6.626 1.00 0.00 C ATOM 205 OH TYR A 17 -0.805 -1.330 -6.623 1.00 0.00 O ATOM 0 H TYR A 17 2.402 6.131 -6.225 1.00 0.00 H new ATOM 0 HA TYR A 17 0.396 4.725 -4.812 1.00 0.00 H new ATOM 0 HB2 TYR A 17 0.620 4.604 -7.227 1.00 0.00 H new ATOM 0 HB3 TYR A 17 2.243 3.958 -7.095 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -1.346 3.161 -6.541 1.00 0.00 H new ATOM 0 HD2 TYR A 17 2.625 1.617 -6.713 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -2.226 0.873 -6.536 1.00 0.00 H new ATOM 0 HE2 TYR A 17 1.735 -0.665 -6.737 1.00 0.00 H new ATOM 0 HH TYR A 17 -0.064 -1.970 -6.663 1.00 0.00 H new ATOM 215 N VAL A 18 3.480 3.535 -4.577 1.00 0.00 N ATOM 216 CA VAL A 18 4.329 2.691 -3.775 1.00 0.00 C ATOM 217 C VAL A 18 4.548 3.288 -2.378 1.00 0.00 C ATOM 218 O VAL A 18 4.676 2.561 -1.415 1.00 0.00 O ATOM 219 CB VAL A 18 5.714 2.430 -4.449 1.00 0.00 C ATOM 220 CG1 VAL A 18 5.517 1.747 -5.777 1.00 0.00 C ATOM 221 CG2 VAL A 18 6.518 3.702 -4.614 1.00 0.00 C ATOM 0 H VAL A 18 3.952 4.000 -5.353 1.00 0.00 H new ATOM 0 HA VAL A 18 3.809 1.737 -3.683 1.00 0.00 H new ATOM 0 HB VAL A 18 6.287 1.777 -3.790 1.00 0.00 H new ATOM 0 HG11 VAL A 18 6.487 1.568 -6.241 1.00 0.00 H new ATOM 0 HG12 VAL A 18 5.006 0.796 -5.625 1.00 0.00 H new ATOM 0 HG13 VAL A 18 4.915 2.382 -6.427 1.00 0.00 H new ATOM 0 HG21 VAL A 18 7.472 3.470 -5.087 1.00 0.00 H new ATOM 0 HG22 VAL A 18 5.965 4.404 -5.238 1.00 0.00 H new ATOM 0 HG23 VAL A 18 6.696 4.149 -3.636 1.00 0.00 H new ATOM 231 N ARG A 19 4.553 4.612 -2.293 1.00 0.00 N ATOM 232 CA ARG A 19 4.667 5.326 -1.023 1.00 0.00 C ATOM 233 C ARG A 19 3.652 4.792 -0.007 1.00 0.00 C ATOM 234 O ARG A 19 4.012 4.414 1.103 1.00 0.00 O ATOM 235 CB ARG A 19 4.436 6.818 -1.237 1.00 0.00 C ATOM 236 CG ARG A 19 4.456 7.635 0.046 1.00 0.00 C ATOM 237 CD ARG A 19 3.760 8.969 -0.141 1.00 0.00 C ATOM 238 NE ARG A 19 2.345 8.802 -0.455 1.00 0.00 N ATOM 239 CZ ARG A 19 1.601 9.708 -1.081 1.00 0.00 C ATOM 240 NH1 ARG A 19 2.130 10.861 -1.467 1.00 0.00 N ATOM 241 NH2 ARG A 19 0.319 9.470 -1.335 1.00 0.00 N ATOM 0 H ARG A 19 4.478 5.225 -3.105 1.00 0.00 H new ATOM 0 HA ARG A 19 5.672 5.167 -0.633 1.00 0.00 H new ATOM 0 HB2 ARG A 19 5.201 7.201 -1.912 1.00 0.00 H new ATOM 0 HB3 ARG A 19 3.475 6.960 -1.731 1.00 0.00 H new ATOM 0 HG2 ARG A 19 3.967 7.076 0.844 1.00 0.00 H new ATOM 0 HG3 ARG A 19 5.487 7.801 0.358 1.00 0.00 H new ATOM 0 HD2 ARG A 19 3.863 9.563 0.767 1.00 0.00 H new ATOM 0 HD3 ARG A 19 4.247 9.524 -0.943 1.00 0.00 H new ATOM 0 HE ARG A 19 1.896 7.930 -0.175 1.00 0.00 H new ATOM 0 HH11 ARG A 19 3.114 11.057 -1.284 1.00 0.00 H new ATOM 0 HH12 ARG A 19 1.553 11.552 -1.947 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -0.102 8.586 -1.049 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -0.244 10.171 -1.816 1.00 0.00 H new ATOM 255 N ASP A 20 2.393 4.783 -0.406 1.00 0.00 N ATOM 256 CA ASP A 20 1.301 4.398 0.485 1.00 0.00 C ATOM 257 C ASP A 20 1.247 2.895 0.684 1.00 0.00 C ATOM 258 O ASP A 20 0.556 2.395 1.580 1.00 0.00 O ATOM 259 CB ASP A 20 -0.032 4.933 -0.044 1.00 0.00 C ATOM 260 CG ASP A 20 -0.088 6.451 -0.053 1.00 0.00 C ATOM 261 OD1 ASP A 20 0.580 7.081 0.785 1.00 0.00 O ATOM 262 OD2 ASP A 20 -0.792 7.015 -0.912 1.00 0.00 O ATOM 0 H ASP A 20 2.095 5.039 -1.347 1.00 0.00 H new ATOM 0 HA ASP A 20 1.489 4.845 1.461 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -0.193 4.561 -1.056 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -0.845 4.546 0.571 1.00 0.00 H new ATOM 267 N THR A 21 1.986 2.153 -0.125 1.00 0.00 N ATOM 268 CA THR A 21 2.005 0.705 -0.050 1.00 0.00 C ATOM 269 C THR A 21 3.229 0.227 0.727 1.00 0.00 C ATOM 270 O THR A 21 3.285 -0.913 1.211 1.00 0.00 O ATOM 271 CB THR A 21 1.996 0.094 -1.468 1.00 0.00 C ATOM 272 OG1 THR A 21 0.979 0.724 -2.255 1.00 0.00 O ATOM 273 CG2 THR A 21 1.730 -1.406 -1.429 1.00 0.00 C ATOM 0 H THR A 21 2.589 2.540 -0.851 1.00 0.00 H new ATOM 0 HA THR A 21 1.110 0.374 0.477 1.00 0.00 H new ATOM 0 HB THR A 21 2.979 0.260 -1.909 1.00 0.00 H new ATOM 0 HG1 THR A 21 1.383 1.417 -2.817 1.00 0.00 H new ATOM 0 HG21 THR A 21 1.731 -1.802 -2.444 1.00 0.00 H new ATOM 0 HG22 THR A 21 2.509 -1.899 -0.847 1.00 0.00 H new ATOM 0 HG23 THR A 21 0.760 -1.592 -0.968 1.00 0.00 H new ATOM 281 N LEU A 22 4.197 1.119 0.878 1.00 0.00 N ATOM 282 CA LEU A 22 5.456 0.793 1.536 1.00 0.00 C ATOM 283 C LEU A 22 5.346 0.958 3.046 1.00 0.00 C ATOM 284 O LEU A 22 5.286 2.066 3.557 1.00 0.00 O ATOM 285 CB LEU A 22 6.568 1.690 0.960 1.00 0.00 C ATOM 286 CG LEU A 22 7.991 1.363 1.448 1.00 0.00 C ATOM 287 CD1 LEU A 22 8.311 -0.110 1.229 1.00 0.00 C ATOM 288 CD2 LEU A 22 9.007 2.227 0.712 1.00 0.00 C ATOM 0 H LEU A 22 4.134 2.083 0.551 1.00 0.00 H new ATOM 0 HA LEU A 22 5.701 -0.252 1.346 1.00 0.00 H new ATOM 0 HB2 LEU A 22 6.547 1.614 -0.127 1.00 0.00 H new ATOM 0 HB3 LEU A 22 6.344 2.727 1.212 1.00 0.00 H new ATOM 0 HG LEU A 22 8.044 1.575 2.516 1.00 0.00 H new ATOM 0 HD11 LEU A 22 9.321 -0.319 1.581 1.00 0.00 H new ATOM 0 HD12 LEU A 22 7.600 -0.723 1.783 1.00 0.00 H new ATOM 0 HD13 LEU A 22 8.241 -0.343 0.167 1.00 0.00 H new ATOM 0 HD21 LEU A 22 10.011 1.988 1.064 1.00 0.00 H new ATOM 0 HD22 LEU A 22 8.942 2.033 -0.359 1.00 0.00 H new ATOM 0 HD23 LEU A 22 8.796 3.279 0.903 1.00 0.00 H new ATOM 300 N GLN A 23 5.284 -0.166 3.751 1.00 0.00 N ATOM 301 CA GLN A 23 5.240 -0.173 5.203 1.00 0.00 C ATOM 302 C GLN A 23 6.635 -0.285 5.791 1.00 0.00 C ATOM 303 O GLN A 23 7.537 -0.865 5.172 1.00 0.00 O ATOM 304 CB GLN A 23 4.387 -1.335 5.692 1.00 0.00 C ATOM 305 CG GLN A 23 2.893 -1.155 5.472 1.00 0.00 C ATOM 306 CD GLN A 23 2.067 -2.277 6.099 1.00 0.00 C ATOM 307 OE1 GLN A 23 2.570 -2.873 7.174 1.00 0.00 O flip ATOM 308 NE2 GLN A 23 0.978 -2.594 5.613 1.00 0.00 N flip ATOM 0 H GLN A 23 5.263 -1.095 3.330 1.00 0.00 H new ATOM 0 HA GLN A 23 4.800 0.768 5.532 1.00 0.00 H new ATOM 0 HB2 GLN A 23 4.709 -2.245 5.185 1.00 0.00 H new ATOM 0 HB3 GLN A 23 4.570 -1.481 6.757 1.00 0.00 H new ATOM 0 HG2 GLN A 23 2.580 -0.200 5.893 1.00 0.00 H new ATOM 0 HG3 GLN A 23 2.690 -1.114 4.402 1.00 0.00 H new ATOM 0 HE21 GLN A 23 0.628 -2.110 4.786 1.00 0.00 H new ATOM 0 HE22 GLN A 23 0.427 -3.340 6.038 1.00 0.00 H new ATOM 317 N PRO A 24 6.846 0.297 6.975 1.00 0.00 N ATOM 318 CA PRO A 24 8.111 0.176 7.704 1.00 0.00 C ATOM 319 C PRO A 24 8.497 -1.281 7.954 1.00 0.00 C ATOM 320 O PRO A 24 7.713 -2.059 8.500 1.00 0.00 O ATOM 321 CB PRO A 24 7.842 0.885 9.041 1.00 0.00 C ATOM 322 CG PRO A 24 6.666 1.765 8.795 1.00 0.00 C ATOM 323 CD PRO A 24 5.864 1.114 7.698 1.00 0.00 C ATOM 0 HA PRO A 24 8.938 0.607 7.140 1.00 0.00 H new ATOM 0 HB2 PRO A 24 7.634 0.165 9.832 1.00 0.00 H new ATOM 0 HB3 PRO A 24 8.708 1.466 9.358 1.00 0.00 H new ATOM 0 HG2 PRO A 24 6.068 1.874 9.700 1.00 0.00 H new ATOM 0 HG3 PRO A 24 6.985 2.765 8.501 1.00 0.00 H new ATOM 0 HD2 PRO A 24 5.057 0.503 8.103 1.00 0.00 H new ATOM 0 HD3 PRO A 24 5.405 1.856 7.045 1.00 0.00 H new ATOM 331 N GLY A 25 9.705 -1.642 7.545 1.00 0.00 N ATOM 332 CA GLY A 25 10.137 -3.015 7.656 1.00 0.00 C ATOM 333 C GLY A 25 10.281 -3.663 6.287 1.00 0.00 C ATOM 334 O GLY A 25 10.955 -4.692 6.134 1.00 0.00 O ATOM 0 H GLY A 25 10.392 -1.007 7.139 1.00 0.00 H new ATOM 0 HA2 GLY A 25 11.091 -3.057 8.182 1.00 0.00 H new ATOM 0 HA3 GLY A 25 9.419 -3.577 8.253 1.00 0.00 H new ATOM 338 N MET A 26 9.641 -3.059 5.291 1.00 0.00 N ATOM 339 CA MET A 26 9.716 -3.564 3.926 1.00 0.00 C ATOM 340 C MET A 26 11.055 -3.215 3.303 1.00 0.00 C ATOM 341 O MET A 26 11.553 -2.092 3.429 1.00 0.00 O ATOM 342 CB MET A 26 8.586 -3.021 3.062 1.00 0.00 C ATOM 343 CG MET A 26 7.224 -3.579 3.407 1.00 0.00 C ATOM 344 SD MET A 26 5.936 -2.971 2.306 1.00 0.00 S ATOM 345 CE MET A 26 4.589 -4.071 2.740 1.00 0.00 C ATOM 0 H MET A 26 9.067 -2.223 5.403 1.00 0.00 H new ATOM 0 HA MET A 26 9.613 -4.648 3.974 1.00 0.00 H new ATOM 0 HB2 MET A 26 8.558 -1.936 3.159 1.00 0.00 H new ATOM 0 HB3 MET A 26 8.803 -3.242 2.017 1.00 0.00 H new ATOM 0 HG2 MET A 26 7.257 -4.667 3.358 1.00 0.00 H new ATOM 0 HG3 MET A 26 6.975 -3.314 4.435 1.00 0.00 H new ATOM 0 HE1 MET A 26 3.658 -3.688 2.323 1.00 0.00 H new ATOM 0 HE2 MET A 26 4.786 -5.064 2.336 1.00 0.00 H new ATOM 0 HE3 MET A 26 4.503 -4.131 3.825 1.00 0.00 H new ATOM 355 N ARG A 27 11.634 -4.185 2.635 1.00 0.00 N ATOM 356 CA ARG A 27 12.909 -3.997 1.971 1.00 0.00 C ATOM 357 C ARG A 27 12.717 -3.347 0.605 1.00 0.00 C ATOM 358 O ARG A 27 11.721 -3.579 -0.089 1.00 0.00 O ATOM 359 CB ARG A 27 13.641 -5.324 1.850 1.00 0.00 C ATOM 360 CG ARG A 27 15.150 -5.189 1.890 1.00 0.00 C ATOM 361 CD ARG A 27 15.793 -6.493 2.336 1.00 0.00 C ATOM 362 NE ARG A 27 15.179 -6.988 3.570 1.00 0.00 N ATOM 363 CZ ARG A 27 15.509 -6.564 4.794 1.00 0.00 C ATOM 364 NH1 ARG A 27 16.526 -5.715 4.967 1.00 0.00 N ATOM 365 NH2 ARG A 27 14.840 -7.002 5.846 1.00 0.00 N ATOM 0 H ARG A 27 11.241 -5.121 2.535 1.00 0.00 H new ATOM 0 HA ARG A 27 13.520 -3.325 2.574 1.00 0.00 H new ATOM 0 HB2 ARG A 27 13.322 -5.981 2.659 1.00 0.00 H new ATOM 0 HB3 ARG A 27 13.352 -5.805 0.916 1.00 0.00 H new ATOM 0 HG2 ARG A 27 15.522 -4.913 0.903 1.00 0.00 H new ATOM 0 HG3 ARG A 27 15.431 -4.387 2.573 1.00 0.00 H new ATOM 0 HD2 ARG A 27 15.690 -7.241 1.550 1.00 0.00 H new ATOM 0 HD3 ARG A 27 16.861 -6.341 2.493 1.00 0.00 H new ATOM 0 HE ARG A 27 14.454 -7.701 3.490 1.00 0.00 H new ATOM 0 HH11 ARG A 27 17.058 -5.385 4.161 1.00 0.00 H new ATOM 0 HH12 ARG A 27 16.771 -5.397 5.905 1.00 0.00 H new ATOM 0 HH21 ARG A 27 14.073 -7.663 5.724 1.00 0.00 H new ATOM 0 HH22 ARG A 27 15.091 -6.679 6.781 1.00 0.00 H new ATOM 379 N VAL A 28 13.670 -2.491 0.236 1.00 0.00 N ATOM 380 CA VAL A 28 13.572 -1.731 -1.003 1.00 0.00 C ATOM 381 C VAL A 28 14.831 -1.858 -1.859 1.00 0.00 C ATOM 382 O VAL A 28 15.884 -2.219 -1.360 1.00 0.00 O ATOM 383 CB VAL A 28 13.310 -0.227 -0.719 1.00 0.00 C ATOM 384 CG1 VAL A 28 11.960 -0.039 -0.023 1.00 0.00 C ATOM 385 CG2 VAL A 28 14.423 0.370 0.113 1.00 0.00 C ATOM 0 H VAL A 28 14.515 -2.309 0.778 1.00 0.00 H new ATOM 0 HA VAL A 28 12.732 -2.154 -1.553 1.00 0.00 H new ATOM 0 HB VAL A 28 13.284 0.297 -1.674 1.00 0.00 H new ATOM 0 HG11 VAL A 28 11.794 1.021 0.168 1.00 0.00 H new ATOM 0 HG12 VAL A 28 11.165 -0.422 -0.662 1.00 0.00 H new ATOM 0 HG13 VAL A 28 11.959 -0.582 0.922 1.00 0.00 H new ATOM 0 HG21 VAL A 28 14.214 1.424 0.297 1.00 0.00 H new ATOM 0 HG22 VAL A 28 14.490 -0.158 1.064 1.00 0.00 H new ATOM 0 HG23 VAL A 28 15.368 0.275 -0.422 1.00 0.00 H new ATOM 395 N ARG A 29 14.674 -1.560 -3.125 1.00 0.00 N ATOM 396 CA ARG A 29 15.797 -1.617 -4.077 1.00 0.00 C ATOM 397 C ARG A 29 16.014 -0.251 -4.718 1.00 0.00 C ATOM 398 O ARG A 29 15.066 0.408 -5.142 1.00 0.00 O ATOM 399 CB ARG A 29 15.494 -2.665 -5.157 1.00 0.00 C ATOM 400 CG ARG A 29 16.533 -2.723 -6.280 1.00 0.00 C ATOM 401 CD ARG A 29 17.879 -3.228 -5.786 1.00 0.00 C ATOM 402 NE ARG A 29 17.834 -4.615 -5.329 1.00 0.00 N ATOM 403 CZ ARG A 29 18.213 -5.676 -6.062 1.00 0.00 C ATOM 404 NH1 ARG A 29 18.553 -5.508 -7.333 1.00 0.00 N ATOM 405 NH2 ARG A 29 18.241 -6.885 -5.516 1.00 0.00 N ATOM 0 H ARG A 29 13.786 -1.273 -3.537 1.00 0.00 H new ATOM 0 HA ARG A 29 16.706 -1.897 -3.545 1.00 0.00 H new ATOM 0 HB2 ARG A 29 15.427 -3.646 -4.687 1.00 0.00 H new ATOM 0 HB3 ARG A 29 14.517 -2.452 -5.591 1.00 0.00 H new ATOM 0 HG2 ARG A 29 16.171 -3.375 -7.075 1.00 0.00 H new ATOM 0 HG3 ARG A 29 16.655 -1.730 -6.712 1.00 0.00 H new ATOM 0 HD2 ARG A 29 18.611 -3.139 -6.588 1.00 0.00 H new ATOM 0 HD3 ARG A 29 18.222 -2.593 -4.969 1.00 0.00 H new ATOM 0 HE ARG A 29 17.490 -4.791 -4.385 1.00 0.00 H new ATOM 0 HH11 ARG A 29 18.526 -4.577 -7.749 1.00 0.00 H new ATOM 0 HH12 ARG A 29 18.841 -6.310 -7.894 1.00 0.00 H new ATOM 0 HH21 ARG A 29 17.975 -7.010 -4.539 1.00 0.00 H new ATOM 0 HH22 ARG A 29 18.529 -7.690 -6.073 1.00 0.00 H new ATOM 419 N MET A 30 17.262 0.172 -4.769 1.00 0.00 N ATOM 420 CA MET A 30 17.607 1.419 -5.420 1.00 0.00 C ATOM 421 C MET A 30 17.793 1.197 -6.910 1.00 0.00 C ATOM 422 O MET A 30 18.598 0.393 -7.339 1.00 0.00 O ATOM 423 CB MET A 30 18.903 1.972 -4.812 1.00 0.00 C ATOM 424 CG MET A 30 19.236 3.365 -5.281 1.00 0.00 C ATOM 425 SD MET A 30 17.971 4.573 -4.851 1.00 0.00 S ATOM 426 CE MET A 30 18.714 6.071 -5.486 1.00 0.00 C ATOM 0 H MET A 30 18.054 -0.330 -4.367 1.00 0.00 H new ATOM 0 HA MET A 30 16.800 2.136 -5.269 1.00 0.00 H new ATOM 0 HB2 MET A 30 18.814 1.974 -3.726 1.00 0.00 H new ATOM 0 HB3 MET A 30 19.727 1.305 -5.064 1.00 0.00 H new ATOM 0 HG2 MET A 30 20.187 3.672 -4.845 1.00 0.00 H new ATOM 0 HG3 MET A 30 19.369 3.356 -6.363 1.00 0.00 H new ATOM 0 HE1 MET A 30 18.446 6.910 -4.844 1.00 0.00 H new ATOM 0 HE2 MET A 30 19.798 5.960 -5.504 1.00 0.00 H new ATOM 0 HE3 MET A 30 18.351 6.257 -6.497 1.00 0.00 H new ATOM 436 N LEU A 31 17.017 1.935 -7.708 1.00 0.00 N ATOM 437 CA LEU A 31 17.028 1.762 -9.161 1.00 0.00 C ATOM 438 C LEU A 31 17.858 2.832 -9.847 1.00 0.00 C ATOM 439 O LEU A 31 17.940 2.841 -11.079 1.00 0.00 O ATOM 440 CB LEU A 31 15.594 1.783 -9.728 1.00 0.00 C ATOM 441 CG LEU A 31 14.823 0.452 -9.697 1.00 0.00 C ATOM 442 CD1 LEU A 31 14.776 -0.128 -8.305 1.00 0.00 C ATOM 443 CD2 LEU A 31 13.421 0.664 -10.252 1.00 0.00 C ATOM 0 H LEU A 31 16.376 2.655 -7.373 1.00 0.00 H new ATOM 0 HA LEU A 31 17.481 0.791 -9.362 1.00 0.00 H new ATOM 0 HB2 LEU A 31 15.018 2.523 -9.172 1.00 0.00 H new ATOM 0 HB3 LEU A 31 15.641 2.126 -10.762 1.00 0.00 H new ATOM 0 HG LEU A 31 15.348 -0.270 -10.323 1.00 0.00 H new ATOM 0 HD11 LEU A 31 14.224 -1.068 -8.321 1.00 0.00 H new ATOM 0 HD12 LEU A 31 15.791 -0.310 -7.952 1.00 0.00 H new ATOM 0 HD13 LEU A 31 14.279 0.574 -7.635 1.00 0.00 H new ATOM 0 HD21 LEU A 31 12.875 -0.279 -10.230 1.00 0.00 H new ATOM 0 HD22 LEU A 31 12.897 1.401 -9.644 1.00 0.00 H new ATOM 0 HD23 LEU A 31 13.487 1.022 -11.280 1.00 0.00 H new ATOM 455 N ASP A 32 18.478 3.716 -9.091 1.00 0.00 N ATOM 456 CA ASP A 32 19.231 4.814 -9.680 1.00 0.00 C ATOM 457 C ASP A 32 20.461 5.144 -8.844 1.00 0.00 C ATOM 458 O ASP A 32 20.518 4.820 -7.656 1.00 0.00 O ATOM 459 CB ASP A 32 18.322 6.035 -9.820 1.00 0.00 C ATOM 460 CG ASP A 32 18.939 7.134 -10.684 1.00 0.00 C ATOM 461 OD1 ASP A 32 19.067 6.915 -11.914 1.00 0.00 O ATOM 462 OD2 ASP A 32 19.258 8.211 -10.151 1.00 0.00 O ATOM 0 H ASP A 32 18.478 3.699 -8.071 1.00 0.00 H new ATOM 0 HA ASP A 32 19.580 4.515 -10.668 1.00 0.00 H new ATOM 0 HB2 ASP A 32 17.371 5.727 -10.255 1.00 0.00 H new ATOM 0 HB3 ASP A 32 18.104 6.436 -8.830 1.00 0.00 H new ATOM 467 N ASP A 33 21.463 5.743 -9.454 1.00 0.00 N ATOM 468 CA ASP A 33 22.669 6.157 -8.730 1.00 0.00 C ATOM 469 C ASP A 33 22.482 7.587 -8.240 1.00 0.00 C ATOM 470 O ASP A 33 22.278 8.501 -9.049 1.00 0.00 O ATOM 471 CB ASP A 33 23.891 6.053 -9.636 1.00 0.00 C ATOM 472 CG ASP A 33 25.192 6.305 -8.887 1.00 0.00 C ATOM 473 OD1 ASP A 33 25.710 5.362 -8.263 1.00 0.00 O ATOM 474 OD2 ASP A 33 25.702 7.438 -8.934 1.00 0.00 O ATOM 0 H ASP A 33 21.475 5.959 -10.451 1.00 0.00 H new ATOM 0 HA ASP A 33 22.830 5.500 -7.875 1.00 0.00 H new ATOM 0 HB2 ASP A 33 23.921 5.062 -10.088 1.00 0.00 H new ATOM 0 HB3 ASP A 33 23.799 6.772 -10.450 1.00 0.00 H new ATOM 479 N TYR A 34 22.592 7.776 -6.936 1.00 0.00 N ATOM 480 CA TYR A 34 22.217 9.049 -6.334 1.00 0.00 C ATOM 481 C TYR A 34 23.137 9.383 -5.161 1.00 0.00 C ATOM 482 O TYR A 34 22.942 8.888 -4.056 1.00 0.00 O ATOM 483 CB TYR A 34 20.759 8.966 -5.862 1.00 0.00 C ATOM 484 CG TYR A 34 20.115 10.309 -5.602 1.00 0.00 C ATOM 485 CD1 TYR A 34 19.739 11.128 -6.653 1.00 0.00 C ATOM 486 CD2 TYR A 34 19.869 10.744 -4.304 1.00 0.00 C ATOM 487 CE1 TYR A 34 19.124 12.345 -6.425 1.00 0.00 C ATOM 488 CE2 TYR A 34 19.266 11.959 -4.072 1.00 0.00 C ATOM 489 CZ TYR A 34 18.889 12.759 -5.133 1.00 0.00 C ATOM 490 OH TYR A 34 18.281 13.969 -4.902 1.00 0.00 O ATOM 0 H TYR A 34 22.933 7.075 -6.278 1.00 0.00 H new ATOM 0 HA TYR A 34 22.318 9.842 -7.075 1.00 0.00 H new ATOM 0 HB2 TYR A 34 20.175 8.435 -6.614 1.00 0.00 H new ATOM 0 HB3 TYR A 34 20.718 8.373 -4.949 1.00 0.00 H new ATOM 0 HD1 TYR A 34 19.929 10.811 -7.668 1.00 0.00 H new ATOM 0 HD2 TYR A 34 20.154 10.121 -3.469 1.00 0.00 H new ATOM 0 HE1 TYR A 34 18.829 12.968 -7.256 1.00 0.00 H new ATOM 0 HE2 TYR A 34 19.087 12.288 -3.059 1.00 0.00 H new ATOM 0 HH TYR A 34 18.188 14.110 -3.937 1.00 0.00 H new ATOM 500 N GLU A 35 24.155 10.211 -5.430 1.00 0.00 N ATOM 501 CA GLU A 35 25.148 10.590 -4.428 1.00 0.00 C ATOM 502 C GLU A 35 25.864 9.376 -3.848 1.00 0.00 C ATOM 503 O GLU A 35 26.583 8.662 -4.549 1.00 0.00 O ATOM 504 CB GLU A 35 24.534 11.426 -3.304 1.00 0.00 C ATOM 505 CG GLU A 35 24.137 12.828 -3.720 1.00 0.00 C ATOM 506 CD GLU A 35 23.704 13.674 -2.539 1.00 0.00 C ATOM 507 OE1 GLU A 35 24.567 14.037 -1.713 1.00 0.00 O ATOM 508 OE2 GLU A 35 22.501 13.948 -2.406 1.00 0.00 O ATOM 0 H GLU A 35 24.309 10.633 -6.346 1.00 0.00 H new ATOM 0 HA GLU A 35 25.885 11.204 -4.946 1.00 0.00 H new ATOM 0 HB2 GLU A 35 23.654 10.909 -2.921 1.00 0.00 H new ATOM 0 HB3 GLU A 35 25.248 11.491 -2.483 1.00 0.00 H new ATOM 0 HG2 GLU A 35 24.978 13.309 -4.220 1.00 0.00 H new ATOM 0 HG3 GLU A 35 23.324 12.774 -4.444 1.00 0.00 H new ATOM 515 N GLU A 36 25.655 9.139 -2.565 1.00 0.00 N ATOM 516 CA GLU A 36 26.356 8.091 -1.850 1.00 0.00 C ATOM 517 C GLU A 36 25.785 6.723 -2.207 1.00 0.00 C ATOM 518 O GLU A 36 26.453 5.713 -2.070 1.00 0.00 O ATOM 519 CB GLU A 36 26.249 8.339 -0.351 1.00 0.00 C ATOM 520 CG GLU A 36 26.400 9.793 0.043 1.00 0.00 C ATOM 521 CD GLU A 36 27.689 10.433 -0.452 1.00 0.00 C ATOM 522 OE1 GLU A 36 28.725 10.307 0.227 1.00 0.00 O ATOM 523 OE2 GLU A 36 27.663 11.077 -1.526 1.00 0.00 O ATOM 0 H GLU A 36 24.996 9.667 -1.992 1.00 0.00 H new ATOM 0 HA GLU A 36 27.406 8.104 -2.141 1.00 0.00 H new ATOM 0 HB2 GLU A 36 25.283 7.976 -0.001 1.00 0.00 H new ATOM 0 HB3 GLU A 36 27.013 7.753 0.160 1.00 0.00 H new ATOM 0 HG2 GLU A 36 25.552 10.356 -0.348 1.00 0.00 H new ATOM 0 HG3 GLU A 36 26.360 9.871 1.129 1.00 0.00 H new ATOM 530 N ILE A 37 24.535 6.722 -2.667 1.00 0.00 N ATOM 531 CA ILE A 37 23.841 5.490 -2.977 1.00 0.00 C ATOM 532 C ILE A 37 23.965 5.154 -4.467 1.00 0.00 C ATOM 533 O ILE A 37 24.042 6.067 -5.292 1.00 0.00 O ATOM 534 CB ILE A 37 22.350 5.574 -2.581 1.00 0.00 C ATOM 535 CG1 ILE A 37 22.209 6.055 -1.142 1.00 0.00 C ATOM 536 CG2 ILE A 37 21.637 4.239 -2.762 1.00 0.00 C ATOM 537 CD1 ILE A 37 22.954 5.211 -0.133 1.00 0.00 C ATOM 0 H ILE A 37 23.988 7.567 -2.831 1.00 0.00 H new ATOM 0 HA ILE A 37 24.310 4.696 -2.396 1.00 0.00 H new ATOM 0 HB ILE A 37 21.876 6.294 -3.248 1.00 0.00 H new ATOM 0 HG12 ILE A 37 22.568 7.082 -1.077 1.00 0.00 H new ATOM 0 HG13 ILE A 37 21.152 6.070 -0.877 1.00 0.00 H new ATOM 0 HG21 ILE A 37 20.591 4.343 -2.472 1.00 0.00 H new ATOM 0 HG22 ILE A 37 21.695 3.934 -3.807 1.00 0.00 H new ATOM 0 HG23 ILE A 37 22.114 3.484 -2.137 1.00 0.00 H new ATOM 0 HD11 ILE A 37 22.803 5.620 0.866 1.00 0.00 H new ATOM 0 HD12 ILE A 37 22.579 4.188 -0.167 1.00 0.00 H new ATOM 0 HD13 ILE A 37 24.018 5.216 -0.370 1.00 0.00 H new ATOM 549 N SER A 38 24.006 3.879 -4.799 1.00 0.00 N ATOM 550 CA SER A 38 24.176 3.441 -6.166 1.00 0.00 C ATOM 551 C SER A 38 23.011 2.538 -6.572 1.00 0.00 C ATOM 552 O SER A 38 22.248 2.059 -5.724 1.00 0.00 O ATOM 553 CB SER A 38 25.521 2.718 -6.298 1.00 0.00 C ATOM 554 OG SER A 38 25.683 1.777 -5.256 1.00 0.00 O ATOM 0 H SER A 38 23.922 3.118 -4.126 1.00 0.00 H new ATOM 0 HA SER A 38 24.178 4.300 -6.838 1.00 0.00 H new ATOM 0 HB2 SER A 38 25.576 2.214 -7.263 1.00 0.00 H new ATOM 0 HB3 SER A 38 26.334 3.443 -6.270 1.00 0.00 H new ATOM 0 HG SER A 38 26.546 1.323 -5.356 1.00 0.00 H new ATOM 560 N ALA A 39 22.873 2.318 -7.880 1.00 0.00 N ATOM 561 CA ALA A 39 21.857 1.443 -8.392 1.00 0.00 C ATOM 562 C ALA A 39 22.143 0.000 -8.016 1.00 0.00 C ATOM 563 O ALA A 39 23.282 -0.457 -8.155 1.00 0.00 O ATOM 564 CB ALA A 39 21.740 1.604 -9.904 1.00 0.00 C ATOM 0 H ALA A 39 23.463 2.743 -8.595 1.00 0.00 H new ATOM 0 HA ALA A 39 20.903 1.717 -7.941 1.00 0.00 H new ATOM 0 HB1 ALA A 39 20.966 0.936 -10.282 1.00 0.00 H new ATOM 0 HB2 ALA A 39 21.477 2.635 -10.141 1.00 0.00 H new ATOM 0 HB3 ALA A 39 22.693 1.357 -10.371 1.00 0.00 H new ATOM 570 N GLY A 40 21.131 -0.705 -7.525 1.00 0.00 N ATOM 571 CA GLY A 40 21.327 -2.071 -7.092 1.00 0.00 C ATOM 572 C GLY A 40 21.442 -2.166 -5.595 1.00 0.00 C ATOM 573 O GLY A 40 21.356 -3.259 -5.012 1.00 0.00 O ATOM 0 H GLY A 40 20.179 -0.353 -7.420 1.00 0.00 H new ATOM 0 HA2 GLY A 40 20.493 -2.685 -7.433 1.00 0.00 H new ATOM 0 HA3 GLY A 40 22.229 -2.474 -7.553 1.00 0.00 H new ATOM 577 N ASP A 41 21.662 -1.020 -4.959 1.00 0.00 N ATOM 578 CA ASP A 41 21.722 -0.945 -3.512 1.00 0.00 C ATOM 579 C ASP A 41 20.388 -1.359 -2.933 1.00 0.00 C ATOM 580 O ASP A 41 19.339 -1.123 -3.538 1.00 0.00 O ATOM 581 CB ASP A 41 22.085 0.473 -3.063 1.00 0.00 C ATOM 582 CG ASP A 41 22.717 0.531 -1.692 1.00 0.00 C ATOM 583 OD1 ASP A 41 22.208 -0.147 -0.770 1.00 0.00 O ATOM 584 OD2 ASP A 41 23.742 1.216 -1.522 1.00 0.00 O ATOM 0 H ASP A 41 21.802 -0.127 -5.431 1.00 0.00 H new ATOM 0 HA ASP A 41 22.496 -1.622 -3.150 1.00 0.00 H new ATOM 0 HB2 ASP A 41 22.771 0.910 -3.789 1.00 0.00 H new ATOM 0 HB3 ASP A 41 21.185 1.087 -3.065 1.00 0.00 H new ATOM 589 N GLU A 42 20.409 -2.012 -1.782 1.00 0.00 N ATOM 590 CA GLU A 42 19.190 -2.476 -1.145 1.00 0.00 C ATOM 591 C GLU A 42 19.129 -1.954 0.271 1.00 0.00 C ATOM 592 O GLU A 42 20.163 -1.819 0.934 1.00 0.00 O ATOM 593 CB GLU A 42 19.122 -4.001 -1.139 1.00 0.00 C ATOM 594 CG GLU A 42 19.197 -4.605 -2.531 1.00 0.00 C ATOM 595 CD GLU A 42 19.216 -6.116 -2.492 1.00 0.00 C ATOM 596 OE1 GLU A 42 20.288 -6.685 -2.176 1.00 0.00 O ATOM 597 OE2 GLU A 42 18.172 -6.735 -2.772 1.00 0.00 O ATOM 0 H GLU A 42 21.262 -2.233 -1.269 1.00 0.00 H new ATOM 0 HA GLU A 42 18.339 -2.100 -1.712 1.00 0.00 H new ATOM 0 HB2 GLU A 42 19.940 -4.393 -0.534 1.00 0.00 H new ATOM 0 HB3 GLU A 42 18.194 -4.316 -0.662 1.00 0.00 H new ATOM 0 HG2 GLU A 42 18.343 -4.268 -3.119 1.00 0.00 H new ATOM 0 HG3 GLU A 42 20.093 -4.244 -3.035 1.00 0.00 H new ATOM 604 N GLY A 43 17.935 -1.672 0.740 1.00 0.00 N ATOM 605 CA GLY A 43 17.784 -1.109 2.068 1.00 0.00 C ATOM 606 C GLY A 43 16.436 -1.437 2.680 1.00 0.00 C ATOM 607 O GLY A 43 15.630 -2.146 2.083 1.00 0.00 O ATOM 0 H GLY A 43 17.063 -1.820 0.232 1.00 0.00 H new ATOM 0 HA2 GLY A 43 18.576 -1.488 2.714 1.00 0.00 H new ATOM 0 HA3 GLY A 43 17.905 -0.027 2.018 1.00 0.00 H new ATOM 611 N GLU A 44 16.224 -0.926 3.855 1.00 0.00 N ATOM 612 CA GLU A 44 14.971 -1.151 4.573 1.00 0.00 C ATOM 613 C GLU A 44 14.248 0.172 4.766 1.00 0.00 C ATOM 614 O GLU A 44 14.875 1.190 5.066 1.00 0.00 O ATOM 615 CB GLU A 44 15.265 -1.773 5.929 1.00 0.00 C ATOM 616 CG GLU A 44 14.030 -2.131 6.719 1.00 0.00 C ATOM 617 CD GLU A 44 14.364 -2.567 8.130 1.00 0.00 C ATOM 618 OE1 GLU A 44 14.584 -3.775 8.344 1.00 0.00 O ATOM 619 OE2 GLU A 44 14.410 -1.703 9.027 1.00 0.00 O ATOM 0 H GLU A 44 16.897 -0.344 4.353 1.00 0.00 H new ATOM 0 HA GLU A 44 14.340 -1.826 3.994 1.00 0.00 H new ATOM 0 HB2 GLU A 44 15.864 -2.672 5.783 1.00 0.00 H new ATOM 0 HB3 GLU A 44 15.869 -1.079 6.513 1.00 0.00 H new ATOM 0 HG2 GLU A 44 13.361 -1.271 6.754 1.00 0.00 H new ATOM 0 HG3 GLU A 44 13.494 -2.932 6.210 1.00 0.00 H new ATOM 626 N PHE A 45 12.930 0.159 4.633 1.00 0.00 N ATOM 627 CA PHE A 45 12.156 1.376 4.774 1.00 0.00 C ATOM 628 C PHE A 45 11.696 1.487 6.212 1.00 0.00 C ATOM 629 O PHE A 45 11.079 0.572 6.755 1.00 0.00 O ATOM 630 CB PHE A 45 10.950 1.370 3.840 1.00 0.00 C ATOM 631 CG PHE A 45 9.988 2.498 4.105 1.00 0.00 C ATOM 632 CD1 PHE A 45 10.320 3.805 3.794 1.00 0.00 C ATOM 633 CD2 PHE A 45 8.748 2.256 4.683 1.00 0.00 C ATOM 634 CE1 PHE A 45 9.435 4.832 4.057 1.00 0.00 C ATOM 635 CE2 PHE A 45 7.864 3.284 4.947 1.00 0.00 C ATOM 636 CZ PHE A 45 8.212 4.576 4.632 1.00 0.00 C ATOM 0 H PHE A 45 12.380 -0.676 4.429 1.00 0.00 H new ATOM 0 HA PHE A 45 12.778 2.231 4.507 1.00 0.00 H new ATOM 0 HB2 PHE A 45 11.297 1.432 2.809 1.00 0.00 H new ATOM 0 HB3 PHE A 45 10.424 0.421 3.943 1.00 0.00 H new ATOM 0 HD1 PHE A 45 11.277 4.023 3.343 1.00 0.00 H new ATOM 0 HD2 PHE A 45 8.469 1.243 4.931 1.00 0.00 H new ATOM 0 HE1 PHE A 45 9.706 5.847 3.808 1.00 0.00 H new ATOM 0 HE2 PHE A 45 6.905 3.074 5.398 1.00 0.00 H new ATOM 0 HZ PHE A 45 7.528 5.387 4.835 1.00 0.00 H new ATOM 646 N ARG A 46 12.015 2.604 6.864 1.00 0.00 N ATOM 647 CA ARG A 46 11.672 2.757 8.274 1.00 0.00 C ATOM 648 C ARG A 46 10.687 3.896 8.537 1.00 0.00 C ATOM 649 O ARG A 46 9.744 3.723 9.306 1.00 0.00 O ATOM 650 CB ARG A 46 12.943 2.911 9.119 1.00 0.00 C ATOM 651 CG ARG A 46 13.745 1.619 9.148 1.00 0.00 C ATOM 652 CD ARG A 46 14.994 1.719 10.004 1.00 0.00 C ATOM 653 NE ARG A 46 15.694 0.425 10.065 1.00 0.00 N ATOM 654 CZ ARG A 46 16.912 0.226 10.591 1.00 0.00 C ATOM 655 NH1 ARG A 46 17.560 1.230 11.169 1.00 0.00 N ATOM 656 NH2 ARG A 46 17.457 -0.976 10.571 1.00 0.00 N ATOM 0 H ARG A 46 12.500 3.400 6.449 1.00 0.00 H new ATOM 0 HA ARG A 46 11.156 1.845 8.574 1.00 0.00 H new ATOM 0 HB2 ARG A 46 13.558 3.714 8.713 1.00 0.00 H new ATOM 0 HB3 ARG A 46 12.674 3.198 10.136 1.00 0.00 H new ATOM 0 HG2 ARG A 46 13.115 0.814 9.526 1.00 0.00 H new ATOM 0 HG3 ARG A 46 14.028 1.350 8.130 1.00 0.00 H new ATOM 0 HD2 ARG A 46 15.660 2.479 9.595 1.00 0.00 H new ATOM 0 HD3 ARG A 46 14.725 2.039 11.011 1.00 0.00 H new ATOM 0 HE ARG A 46 15.214 -0.386 9.676 1.00 0.00 H new ATOM 0 HH11 ARG A 46 17.132 2.155 11.214 1.00 0.00 H new ATOM 0 HH12 ARG A 46 18.486 1.077 11.568 1.00 0.00 H new ATOM 0 HH21 ARG A 46 16.952 -1.758 10.154 1.00 0.00 H new ATOM 0 HH22 ARG A 46 18.383 -1.123 10.972 1.00 0.00 H new ATOM 670 N GLN A 47 10.894 5.033 7.900 1.00 0.00 N ATOM 671 CA GLN A 47 10.000 6.180 8.156 1.00 0.00 C ATOM 672 C GLN A 47 9.770 7.015 6.911 1.00 0.00 C ATOM 673 O GLN A 47 10.655 7.147 6.049 1.00 0.00 O ATOM 674 CB GLN A 47 10.574 7.059 9.272 1.00 0.00 C ATOM 675 CG GLN A 47 9.728 8.288 9.598 1.00 0.00 C ATOM 676 CD GLN A 47 10.242 9.063 10.800 1.00 0.00 C ATOM 677 OE1 GLN A 47 11.533 8.988 11.034 1.00 0.00 O flip ATOM 678 NE2 GLN A 47 9.476 9.725 11.512 1.00 0.00 N flip ATOM 0 H GLN A 47 11.639 5.200 7.224 1.00 0.00 H new ATOM 0 HA GLN A 47 9.036 5.776 8.465 1.00 0.00 H new ATOM 0 HB2 GLN A 47 10.683 6.457 10.174 1.00 0.00 H new ATOM 0 HB3 GLN A 47 11.573 7.385 8.984 1.00 0.00 H new ATOM 0 HG2 GLN A 47 9.706 8.947 8.730 1.00 0.00 H new ATOM 0 HG3 GLN A 47 8.701 7.975 9.787 1.00 0.00 H new ATOM 0 HE21 GLN A 47 8.480 9.757 11.296 1.00 0.00 H new ATOM 0 HE22 GLN A 47 9.841 10.238 12.314 1.00 0.00 H new ATOM 687 N SER A 48 8.584 7.614 6.827 1.00 0.00 N ATOM 688 CA SER A 48 8.247 8.553 5.766 1.00 0.00 C ATOM 689 C SER A 48 7.649 9.816 6.372 1.00 0.00 C ATOM 690 O SER A 48 6.987 9.742 7.404 1.00 0.00 O ATOM 691 CB SER A 48 7.275 7.922 4.769 1.00 0.00 C ATOM 692 OG SER A 48 6.152 7.341 5.425 1.00 0.00 O ATOM 0 H SER A 48 7.830 7.460 7.496 1.00 0.00 H new ATOM 0 HA SER A 48 9.157 8.814 5.225 1.00 0.00 H new ATOM 0 HB2 SER A 48 6.933 8.680 4.064 1.00 0.00 H new ATOM 0 HB3 SER A 48 7.793 7.158 4.189 1.00 0.00 H new ATOM 0 HG SER A 48 5.551 6.948 4.758 1.00 0.00 H new ATOM 749 N PRO A 53 8.613 14.073 -1.203 1.00 0.00 N ATOM 750 CA PRO A 53 9.647 13.394 -2.012 1.00 0.00 C ATOM 751 C PRO A 53 10.728 12.682 -1.197 1.00 0.00 C ATOM 752 O PRO A 53 11.085 11.558 -1.548 1.00 0.00 O ATOM 753 CB PRO A 53 10.273 14.493 -2.855 1.00 0.00 C ATOM 754 CG PRO A 53 9.287 15.617 -2.842 1.00 0.00 C ATOM 755 CD PRO A 53 8.440 15.463 -1.608 1.00 0.00 C ATOM 0 HA PRO A 53 9.182 12.599 -2.595 1.00 0.00 H new ATOM 0 HB2 PRO A 53 11.231 14.807 -2.442 1.00 0.00 H new ATOM 0 HB3 PRO A 53 10.462 14.148 -3.872 1.00 0.00 H new ATOM 0 HG2 PRO A 53 9.801 16.578 -2.836 1.00 0.00 H new ATOM 0 HG3 PRO A 53 8.667 15.593 -3.738 1.00 0.00 H new ATOM 0 HD2 PRO A 53 8.761 16.146 -0.821 1.00 0.00 H new ATOM 0 HD3 PRO A 53 7.394 15.686 -1.817 1.00 0.00 H new ATOM 763 N PRO A 54 11.323 13.315 -0.160 1.00 0.00 N ATOM 764 CA PRO A 54 12.322 12.643 0.674 1.00 0.00 C ATOM 765 C PRO A 54 11.733 11.466 1.473 1.00 0.00 C ATOM 766 O PRO A 54 10.652 11.558 2.071 1.00 0.00 O ATOM 767 CB PRO A 54 12.831 13.742 1.613 1.00 0.00 C ATOM 768 CG PRO A 54 11.753 14.765 1.619 1.00 0.00 C ATOM 769 CD PRO A 54 11.106 14.709 0.272 1.00 0.00 C ATOM 0 HA PRO A 54 13.112 12.199 0.068 1.00 0.00 H new ATOM 0 HB2 PRO A 54 13.013 13.353 2.615 1.00 0.00 H new ATOM 0 HB3 PRO A 54 13.772 14.161 1.258 1.00 0.00 H new ATOM 0 HG2 PRO A 54 11.028 14.560 2.406 1.00 0.00 H new ATOM 0 HG3 PRO A 54 12.161 15.757 1.812 1.00 0.00 H new ATOM 0 HD2 PRO A 54 10.045 14.951 0.327 1.00 0.00 H new ATOM 0 HD3 PRO A 54 11.559 15.418 -0.420 1.00 0.00 H new ATOM 777 N VAL A 55 12.459 10.369 1.466 1.00 0.00 N ATOM 778 CA VAL A 55 12.079 9.159 2.193 1.00 0.00 C ATOM 779 C VAL A 55 13.267 8.654 3.032 1.00 0.00 C ATOM 780 O VAL A 55 14.402 8.714 2.568 1.00 0.00 O ATOM 781 CB VAL A 55 11.607 8.048 1.226 1.00 0.00 C ATOM 782 CG1 VAL A 55 12.675 7.726 0.209 1.00 0.00 C ATOM 783 CG2 VAL A 55 11.233 6.789 1.999 1.00 0.00 C ATOM 0 H VAL A 55 13.337 10.283 0.955 1.00 0.00 H new ATOM 0 HA VAL A 55 11.249 9.409 2.853 1.00 0.00 H new ATOM 0 HB VAL A 55 10.727 8.417 0.700 1.00 0.00 H new ATOM 0 HG11 VAL A 55 12.317 6.942 -0.458 1.00 0.00 H new ATOM 0 HG12 VAL A 55 12.906 8.619 -0.371 1.00 0.00 H new ATOM 0 HG13 VAL A 55 13.574 7.384 0.721 1.00 0.00 H new ATOM 0 HG21 VAL A 55 10.903 6.019 1.302 1.00 0.00 H new ATOM 0 HG22 VAL A 55 12.101 6.430 2.552 1.00 0.00 H new ATOM 0 HG23 VAL A 55 10.427 7.016 2.696 1.00 0.00 H new ATOM 793 N GLN A 56 13.003 8.193 4.238 1.00 0.00 N ATOM 794 CA GLN A 56 14.067 7.720 5.116 1.00 0.00 C ATOM 795 C GLN A 56 14.255 6.220 4.967 1.00 0.00 C ATOM 796 O GLN A 56 13.399 5.424 5.400 1.00 0.00 O ATOM 797 CB GLN A 56 13.754 8.069 6.573 1.00 0.00 C ATOM 798 CG GLN A 56 14.797 7.536 7.549 1.00 0.00 C ATOM 799 CD GLN A 56 16.168 8.163 7.336 1.00 0.00 C ATOM 800 OE1 GLN A 56 16.966 7.653 6.553 1.00 0.00 O ATOM 801 NE2 GLN A 56 16.442 9.246 8.038 1.00 0.00 N ATOM 0 H GLN A 56 12.066 8.134 4.636 1.00 0.00 H new ATOM 0 HA GLN A 56 14.993 8.217 4.828 1.00 0.00 H new ATOM 0 HB2 GLN A 56 13.688 9.152 6.676 1.00 0.00 H new ATOM 0 HB3 GLN A 56 12.777 7.664 6.836 1.00 0.00 H new ATOM 0 HG2 GLN A 56 14.467 7.729 8.570 1.00 0.00 H new ATOM 0 HG3 GLN A 56 14.874 6.454 7.438 1.00 0.00 H new ATOM 0 HE21 GLN A 56 15.745 9.631 8.675 1.00 0.00 H new ATOM 0 HE22 GLN A 56 17.351 9.699 7.943 1.00 0.00 H new ATOM 810 N VAL A 57 15.360 5.833 4.359 1.00 0.00 N ATOM 811 CA VAL A 57 15.644 4.425 4.098 1.00 0.00 C ATOM 812 C VAL A 57 16.996 4.052 4.691 1.00 0.00 C ATOM 813 O VAL A 57 17.971 4.806 4.560 1.00 0.00 O ATOM 814 CB VAL A 57 15.653 4.127 2.581 1.00 0.00 C ATOM 815 CG1 VAL A 57 15.963 2.656 2.320 1.00 0.00 C ATOM 816 CG2 VAL A 57 14.319 4.519 1.933 1.00 0.00 C ATOM 0 H VAL A 57 16.083 6.474 4.033 1.00 0.00 H new ATOM 0 HA VAL A 57 14.857 3.832 4.563 1.00 0.00 H new ATOM 0 HB VAL A 57 16.439 4.730 2.127 1.00 0.00 H new ATOM 0 HG11 VAL A 57 15.964 2.469 1.246 1.00 0.00 H new ATOM 0 HG12 VAL A 57 16.942 2.412 2.732 1.00 0.00 H new ATOM 0 HG13 VAL A 57 15.204 2.034 2.796 1.00 0.00 H new ATOM 0 HG21 VAL A 57 14.354 4.298 0.866 1.00 0.00 H new ATOM 0 HG22 VAL A 57 13.510 3.953 2.394 1.00 0.00 H new ATOM 0 HG23 VAL A 57 14.144 5.585 2.077 1.00 0.00 H new ATOM 826 N PHE A 58 17.032 2.917 5.364 1.00 0.00 N ATOM 827 CA PHE A 58 18.278 2.396 5.894 1.00 0.00 C ATOM 828 C PHE A 58 18.951 1.519 4.842 1.00 0.00 C ATOM 829 O PHE A 58 18.501 0.401 4.588 1.00 0.00 O ATOM 830 CB PHE A 58 18.020 1.590 7.176 1.00 0.00 C ATOM 831 CG PHE A 58 19.246 0.957 7.762 1.00 0.00 C ATOM 832 CD1 PHE A 58 20.199 1.729 8.424 1.00 0.00 C ATOM 833 CD2 PHE A 58 19.457 -0.404 7.663 1.00 0.00 C ATOM 834 CE1 PHE A 58 21.330 1.160 8.972 1.00 0.00 C ATOM 835 CE2 PHE A 58 20.596 -0.987 8.209 1.00 0.00 C ATOM 836 CZ PHE A 58 21.528 -0.197 8.863 1.00 0.00 C ATOM 0 H PHE A 58 16.214 2.339 5.556 1.00 0.00 H new ATOM 0 HA PHE A 58 18.937 3.228 6.142 1.00 0.00 H new ATOM 0 HB2 PHE A 58 17.573 2.248 7.921 1.00 0.00 H new ATOM 0 HB3 PHE A 58 17.290 0.810 6.960 1.00 0.00 H new ATOM 0 HD1 PHE A 58 20.049 2.795 8.510 1.00 0.00 H new ATOM 0 HD2 PHE A 58 18.730 -1.022 7.157 1.00 0.00 H new ATOM 0 HE1 PHE A 58 22.055 1.776 9.483 1.00 0.00 H new ATOM 0 HE2 PHE A 58 20.753 -2.052 8.123 1.00 0.00 H new ATOM 0 HZ PHE A 58 22.412 -0.648 9.288 1.00 0.00 H new ATOM 846 N TRP A 59 19.974 2.050 4.217 1.00 0.00 N ATOM 847 CA TRP A 59 20.642 1.345 3.134 1.00 0.00 C ATOM 848 C TRP A 59 21.669 0.354 3.677 1.00 0.00 C ATOM 849 O TRP A 59 22.620 0.730 4.339 1.00 0.00 O ATOM 850 CB TRP A 59 21.291 2.338 2.170 1.00 0.00 C ATOM 851 CG TRP A 59 20.288 3.164 1.438 1.00 0.00 C ATOM 852 CD1 TRP A 59 19.966 4.475 1.646 1.00 0.00 C ATOM 853 CD2 TRP A 59 19.444 2.715 0.369 1.00 0.00 C ATOM 854 NE1 TRP A 59 18.989 4.865 0.763 1.00 0.00 N ATOM 855 CE2 TRP A 59 18.655 3.800 -0.034 1.00 0.00 C ATOM 856 CE3 TRP A 59 19.310 1.493 -0.299 1.00 0.00 C ATOM 857 CZ2 TRP A 59 17.718 3.706 -1.055 1.00 0.00 C ATOM 858 CZ3 TRP A 59 18.386 1.396 -1.323 1.00 0.00 C ATOM 859 CH2 TRP A 59 17.588 2.496 -1.679 1.00 0.00 C ATOM 0 H TRP A 59 20.366 2.966 4.434 1.00 0.00 H new ATOM 0 HA TRP A 59 19.893 0.776 2.583 1.00 0.00 H new ATOM 0 HB2 TRP A 59 21.961 2.994 2.726 1.00 0.00 H new ATOM 0 HB3 TRP A 59 21.903 1.794 1.451 1.00 0.00 H new ATOM 0 HD1 TRP A 59 20.414 5.111 2.395 1.00 0.00 H new ATOM 0 HE1 TRP A 59 18.578 5.797 0.709 1.00 0.00 H new ATOM 0 HE3 TRP A 59 19.916 0.643 -0.021 1.00 0.00 H new ATOM 0 HZ2 TRP A 59 17.116 4.555 -1.345 1.00 0.00 H new ATOM 0 HZ3 TRP A 59 18.276 0.463 -1.856 1.00 0.00 H new ATOM 0 HH2 TRP A 59 16.855 2.383 -2.464 1.00 0.00 H new ATOM 870 N GLU A 60 21.433 -0.922 3.392 1.00 0.00 N ATOM 871 CA GLU A 60 22.232 -1.991 3.971 1.00 0.00 C ATOM 872 C GLU A 60 23.660 -2.001 3.425 1.00 0.00 C ATOM 873 O GLU A 60 24.603 -2.308 4.150 1.00 0.00 O ATOM 874 CB GLU A 60 21.546 -3.328 3.729 1.00 0.00 C ATOM 875 CG GLU A 60 20.160 -3.419 4.357 1.00 0.00 C ATOM 876 CD GLU A 60 19.503 -4.767 4.172 1.00 0.00 C ATOM 877 OE1 GLU A 60 19.912 -5.743 4.844 1.00 0.00 O ATOM 878 OE2 GLU A 60 18.561 -4.866 3.362 1.00 0.00 O ATOM 0 H GLU A 60 20.695 -1.239 2.764 1.00 0.00 H new ATOM 0 HA GLU A 60 22.309 -1.815 5.044 1.00 0.00 H new ATOM 0 HB2 GLU A 60 21.462 -3.496 2.655 1.00 0.00 H new ATOM 0 HB3 GLU A 60 22.171 -4.126 4.129 1.00 0.00 H new ATOM 0 HG2 GLU A 60 20.238 -3.205 5.423 1.00 0.00 H new ATOM 0 HG3 GLU A 60 19.522 -2.650 3.923 1.00 0.00 H new ATOM 885 N SER A 61 23.791 -1.645 2.154 1.00 0.00 N ATOM 886 CA SER A 61 25.110 -1.641 1.518 1.00 0.00 C ATOM 887 C SER A 61 26.016 -0.608 2.167 1.00 0.00 C ATOM 888 O SER A 61 27.195 -0.867 2.378 1.00 0.00 O ATOM 889 CB SER A 61 24.975 -1.354 0.032 1.00 0.00 C ATOM 890 OG SER A 61 23.895 -2.072 -0.537 1.00 0.00 O ATOM 0 H SER A 61 23.020 -1.360 1.550 1.00 0.00 H new ATOM 0 HA SER A 61 25.557 -2.626 1.651 1.00 0.00 H new ATOM 0 HB2 SER A 61 24.825 -0.285 -0.121 1.00 0.00 H new ATOM 0 HB3 SER A 61 25.901 -1.622 -0.477 1.00 0.00 H new ATOM 0 HG SER A 61 23.055 -1.605 -0.346 1.00 0.00 H new ATOM 896 N THR A 62 25.471 0.550 2.492 1.00 0.00 N ATOM 897 CA THR A 62 26.252 1.604 3.116 1.00 0.00 C ATOM 898 C THR A 62 26.254 1.443 4.627 1.00 0.00 C ATOM 899 O THR A 62 27.255 1.718 5.300 1.00 0.00 O ATOM 900 CB THR A 62 25.710 2.985 2.741 1.00 0.00 C ATOM 901 OG1 THR A 62 24.296 2.987 2.888 1.00 0.00 O ATOM 902 CG2 THR A 62 26.091 3.360 1.318 1.00 0.00 C ATOM 0 H THR A 62 24.491 0.785 2.335 1.00 0.00 H new ATOM 0 HA THR A 62 27.275 1.522 2.749 1.00 0.00 H new ATOM 0 HB THR A 62 26.152 3.726 3.407 1.00 0.00 H new ATOM 0 HG1 THR A 62 23.944 3.870 2.651 1.00 0.00 H new ATOM 0 HG21 THR A 62 25.691 4.346 1.082 1.00 0.00 H new ATOM 0 HG22 THR A 62 27.177 3.377 1.224 1.00 0.00 H new ATOM 0 HG23 THR A 62 25.679 2.626 0.626 1.00 0.00 H new ATOM 910 N GLY A 63 25.127 1.007 5.163 1.00 0.00 N ATOM 911 CA GLY A 63 25.009 0.771 6.599 1.00 0.00 C ATOM 912 C GLY A 63 24.580 2.017 7.348 1.00 0.00 C ATOM 913 O GLY A 63 24.877 2.158 8.534 1.00 0.00 O ATOM 0 H GLY A 63 24.280 0.808 4.630 1.00 0.00 H new ATOM 0 HA2 GLY A 63 24.286 -0.025 6.777 1.00 0.00 H new ATOM 0 HA3 GLY A 63 25.966 0.426 6.989 1.00 0.00 H new ATOM 917 N ARG A 64 23.881 2.912 6.655 1.00 0.00 N ATOM 918 CA ARG A 64 23.445 4.154 7.257 1.00 0.00 C ATOM 919 C ARG A 64 22.109 4.599 6.675 1.00 0.00 C ATOM 920 O ARG A 64 21.677 4.080 5.644 1.00 0.00 O ATOM 921 CB ARG A 64 24.512 5.236 7.055 1.00 0.00 C ATOM 922 CG ARG A 64 24.988 5.370 5.633 1.00 0.00 C ATOM 923 CD ARG A 64 26.126 6.361 5.510 1.00 0.00 C ATOM 924 NE ARG A 64 25.729 7.711 5.917 1.00 0.00 N ATOM 925 CZ ARG A 64 26.563 8.614 6.437 1.00 0.00 C ATOM 926 NH1 ARG A 64 27.827 8.296 6.705 1.00 0.00 N ATOM 927 NH2 ARG A 64 26.117 9.837 6.757 1.00 0.00 N ATOM 0 H ARG A 64 23.608 2.795 5.679 1.00 0.00 H new ATOM 0 HA ARG A 64 23.306 3.993 8.326 1.00 0.00 H new ATOM 0 HB2 ARG A 64 24.110 6.194 7.384 1.00 0.00 H new ATOM 0 HB3 ARG A 64 25.367 5.013 7.694 1.00 0.00 H new ATOM 0 HG2 ARG A 64 25.313 4.397 5.266 1.00 0.00 H new ATOM 0 HG3 ARG A 64 24.159 5.689 5.001 1.00 0.00 H new ATOM 0 HD2 ARG A 64 26.963 6.029 6.125 1.00 0.00 H new ATOM 0 HD3 ARG A 64 26.477 6.383 4.478 1.00 0.00 H new ATOM 0 HE ARG A 64 24.752 7.978 5.795 1.00 0.00 H new ATOM 0 HH11 ARG A 64 28.168 7.354 6.513 1.00 0.00 H new ATOM 0 HH12 ARG A 64 28.455 8.994 7.102 1.00 0.00 H new ATOM 0 HH21 ARG A 64 25.138 10.079 6.603 1.00 0.00 H new ATOM 0 HH22 ARG A 64 26.756 10.525 7.154 1.00 0.00 H new ATOM 941 N THR A 65 21.460 5.537 7.340 1.00 0.00 N ATOM 942 CA THR A 65 20.178 6.071 6.892 1.00 0.00 C ATOM 943 C THR A 65 20.362 7.211 5.904 1.00 0.00 C ATOM 944 O THR A 65 21.263 8.041 6.057 1.00 0.00 O ATOM 945 CB THR A 65 19.352 6.543 8.102 1.00 0.00 C ATOM 946 OG1 THR A 65 20.171 7.329 8.984 1.00 0.00 O ATOM 947 CG2 THR A 65 18.783 5.351 8.859 1.00 0.00 C ATOM 0 H THR A 65 21.803 5.953 8.206 1.00 0.00 H new ATOM 0 HA THR A 65 19.642 5.272 6.380 1.00 0.00 H new ATOM 0 HB THR A 65 18.527 7.154 7.736 1.00 0.00 H new ATOM 0 HG1 THR A 65 19.636 7.626 9.749 1.00 0.00 H new ATOM 0 HG21 THR A 65 18.202 5.705 9.711 1.00 0.00 H new ATOM 0 HG22 THR A 65 18.140 4.773 8.196 1.00 0.00 H new ATOM 0 HG23 THR A 65 19.599 4.721 9.213 1.00 0.00 H new ATOM 955 N TYR A 66 19.504 7.263 4.907 1.00 0.00 N ATOM 956 CA TYR A 66 19.616 8.256 3.852 1.00 0.00 C ATOM 957 C TYR A 66 18.219 8.662 3.366 1.00 0.00 C ATOM 958 O TYR A 66 17.321 7.816 3.288 1.00 0.00 O ATOM 959 CB TYR A 66 20.457 7.715 2.689 1.00 0.00 C ATOM 960 CG TYR A 66 20.705 8.698 1.560 1.00 0.00 C ATOM 961 CD1 TYR A 66 21.519 9.802 1.752 1.00 0.00 C ATOM 962 CD2 TYR A 66 20.126 8.518 0.313 1.00 0.00 C ATOM 963 CE1 TYR A 66 21.748 10.704 0.729 1.00 0.00 C ATOM 964 CE2 TYR A 66 20.352 9.420 -0.715 1.00 0.00 C ATOM 965 CZ TYR A 66 21.158 10.504 -0.503 1.00 0.00 C ATOM 966 OH TYR A 66 21.358 11.403 -1.520 1.00 0.00 O ATOM 0 H TYR A 66 18.715 6.625 4.802 1.00 0.00 H new ATOM 0 HA TYR A 66 20.118 9.137 4.251 1.00 0.00 H new ATOM 0 HB2 TYR A 66 21.419 7.385 3.080 1.00 0.00 H new ATOM 0 HB3 TYR A 66 19.960 6.835 2.281 1.00 0.00 H new ATOM 0 HD1 TYR A 66 21.982 9.961 2.715 1.00 0.00 H new ATOM 0 HD2 TYR A 66 19.490 7.663 0.140 1.00 0.00 H new ATOM 0 HE1 TYR A 66 22.385 11.560 0.893 1.00 0.00 H new ATOM 0 HE2 TYR A 66 19.893 9.267 -1.680 1.00 0.00 H new ATOM 0 HH TYR A 66 20.640 11.314 -2.181 1.00 0.00 H new ATOM 976 N TRP A 67 18.066 9.940 3.031 1.00 0.00 N ATOM 977 CA TRP A 67 16.799 10.430 2.480 1.00 0.00 C ATOM 978 C TRP A 67 16.860 10.391 0.957 1.00 0.00 C ATOM 979 O TRP A 67 17.649 11.107 0.345 1.00 0.00 O ATOM 980 CB TRP A 67 16.501 11.848 2.973 1.00 0.00 C ATOM 981 CG TRP A 67 16.091 11.920 4.407 1.00 0.00 C ATOM 982 CD1 TRP A 67 14.885 11.556 4.934 1.00 0.00 C ATOM 983 CD2 TRP A 67 16.876 12.388 5.510 1.00 0.00 C ATOM 984 NE1 TRP A 67 14.868 11.785 6.286 1.00 0.00 N ATOM 985 CE2 TRP A 67 16.088 12.283 6.671 1.00 0.00 C ATOM 986 CE3 TRP A 67 18.175 12.885 5.641 1.00 0.00 C ATOM 987 CZ2 TRP A 67 16.542 12.652 7.929 1.00 0.00 C ATOM 988 CZ3 TRP A 67 18.626 13.246 6.887 1.00 0.00 C ATOM 989 CH2 TRP A 67 17.820 13.133 8.018 1.00 0.00 C ATOM 0 H TRP A 67 18.792 10.650 3.128 1.00 0.00 H new ATOM 0 HA TRP A 67 15.990 9.784 2.823 1.00 0.00 H new ATOM 0 HB2 TRP A 67 17.387 12.466 2.828 1.00 0.00 H new ATOM 0 HB3 TRP A 67 15.710 12.277 2.358 1.00 0.00 H new ATOM 0 HD1 TRP A 67 14.062 11.146 4.367 1.00 0.00 H new ATOM 0 HE1 TRP A 67 14.076 11.613 6.906 1.00 0.00 H new ATOM 0 HE3 TRP A 67 18.814 12.984 4.776 1.00 0.00 H new ATOM 0 HZ2 TRP A 67 15.913 12.563 8.802 1.00 0.00 H new ATOM 0 HZ3 TRP A 67 19.631 13.627 6.993 1.00 0.00 H new ATOM 0 HH2 TRP A 67 18.210 13.430 8.980 1.00 0.00 H new ATOM 1000 N VAL A 68 16.008 9.574 0.361 1.00 0.00 N ATOM 1001 CA VAL A 68 16.005 9.364 -1.083 1.00 0.00 C ATOM 1002 C VAL A 68 14.699 9.886 -1.667 1.00 0.00 C ATOM 1003 O VAL A 68 13.868 10.441 -0.945 1.00 0.00 O ATOM 1004 CB VAL A 68 16.161 7.878 -1.426 1.00 0.00 C ATOM 1005 CG1 VAL A 68 17.009 7.704 -2.677 1.00 0.00 C ATOM 1006 CG2 VAL A 68 16.744 7.104 -0.261 1.00 0.00 C ATOM 0 H VAL A 68 15.299 9.037 0.860 1.00 0.00 H new ATOM 0 HA VAL A 68 16.849 9.905 -1.511 1.00 0.00 H new ATOM 0 HB VAL A 68 15.170 7.472 -1.627 1.00 0.00 H new ATOM 0 HG11 VAL A 68 17.108 6.643 -2.904 1.00 0.00 H new ATOM 0 HG12 VAL A 68 16.530 8.211 -3.515 1.00 0.00 H new ATOM 0 HG13 VAL A 68 17.997 8.133 -2.510 1.00 0.00 H new ATOM 0 HG21 VAL A 68 16.842 6.054 -0.535 1.00 0.00 H new ATOM 0 HG22 VAL A 68 17.725 7.507 -0.011 1.00 0.00 H new ATOM 0 HG23 VAL A 68 16.084 7.194 0.602 1.00 0.00 H new ATOM 1016 N HIS A 69 14.520 9.745 -2.967 1.00 0.00 N ATOM 1017 CA HIS A 69 13.260 10.103 -3.582 1.00 0.00 C ATOM 1018 C HIS A 69 12.501 8.865 -4.034 1.00 0.00 C ATOM 1019 O HIS A 69 13.097 7.959 -4.615 1.00 0.00 O ATOM 1020 CB HIS A 69 13.474 11.059 -4.751 1.00 0.00 C ATOM 1021 CG HIS A 69 14.068 12.382 -4.352 1.00 0.00 C ATOM 1022 ND1 HIS A 69 13.712 13.036 -3.183 1.00 0.00 N ATOM 1023 CD2 HIS A 69 14.982 13.157 -4.951 1.00 0.00 C ATOM 1024 CE1 HIS A 69 14.388 14.161 -3.100 1.00 0.00 C ATOM 1025 NE2 HIS A 69 15.168 14.265 -4.154 1.00 0.00 N ATOM 0 H HIS A 69 15.226 9.388 -3.611 1.00 0.00 H new ATOM 0 HA HIS A 69 12.658 10.614 -2.831 1.00 0.00 H new ATOM 0 HB2 HIS A 69 14.128 10.583 -5.482 1.00 0.00 H new ATOM 0 HB3 HIS A 69 12.518 11.234 -5.245 1.00 0.00 H new ATOM 0 HD2 HIS A 69 15.481 12.951 -5.886 1.00 0.00 H new ATOM 0 HE1 HIS A 69 14.315 14.881 -2.298 1.00 0.00 H new ATOM 0 HE2 HIS A 69 15.805 15.038 -4.349 1.00 0.00 H new ATOM 1034 N TRP A 70 11.198 8.837 -3.767 1.00 0.00 N ATOM 1035 CA TRP A 70 10.357 7.679 -4.019 1.00 0.00 C ATOM 1036 C TRP A 70 10.444 7.117 -5.430 1.00 0.00 C ATOM 1037 O TRP A 70 10.516 5.911 -5.620 1.00 0.00 O ATOM 1038 CB TRP A 70 8.886 8.010 -3.717 1.00 0.00 C ATOM 1039 CG TRP A 70 8.630 8.407 -2.312 1.00 0.00 C ATOM 1040 CD1 TRP A 70 8.567 9.666 -1.807 1.00 0.00 C ATOM 1041 CD2 TRP A 70 8.360 7.533 -1.202 1.00 0.00 C ATOM 1042 NE1 TRP A 70 8.305 9.645 -0.481 1.00 0.00 N ATOM 1043 CE2 TRP A 70 8.167 8.344 -0.075 1.00 0.00 C ATOM 1044 CE3 TRP A 70 8.281 6.143 -1.064 1.00 0.00 C ATOM 1045 CZ2 TRP A 70 7.887 7.820 1.169 1.00 0.00 C ATOM 1046 CZ3 TRP A 70 8.007 5.622 0.189 1.00 0.00 C ATOM 1047 CH2 TRP A 70 7.803 6.460 1.293 1.00 0.00 C ATOM 0 H TRP A 70 10.695 9.628 -3.365 1.00 0.00 H new ATOM 0 HA TRP A 70 10.741 6.909 -3.351 1.00 0.00 H new ATOM 0 HB2 TRP A 70 8.564 8.817 -4.375 1.00 0.00 H new ATOM 0 HB3 TRP A 70 8.273 7.141 -3.955 1.00 0.00 H new ATOM 0 HD1 TRP A 70 8.708 10.565 -2.388 1.00 0.00 H new ATOM 0 HE1 TRP A 70 8.223 10.465 0.120 1.00 0.00 H new ATOM 0 HE3 TRP A 70 8.430 5.493 -1.913 1.00 0.00 H new ATOM 0 HZ2 TRP A 70 7.738 8.465 2.022 1.00 0.00 H new ATOM 0 HZ3 TRP A 70 7.950 4.551 0.318 1.00 0.00 H new ATOM 0 HH2 TRP A 70 7.576 6.026 2.256 1.00 0.00 H new ATOM 1058 N HIS A 71 10.453 7.998 -6.431 1.00 0.00 N ATOM 1059 CA HIS A 71 10.307 7.551 -7.820 1.00 0.00 C ATOM 1060 C HIS A 71 11.553 6.827 -8.339 1.00 0.00 C ATOM 1061 O HIS A 71 11.544 6.327 -9.472 1.00 0.00 O ATOM 1062 CB HIS A 71 9.928 8.710 -8.766 1.00 0.00 C ATOM 1063 CG HIS A 71 10.944 9.805 -8.933 1.00 0.00 C ATOM 1064 ND1 HIS A 71 12.288 9.776 -9.064 1.00 0.00 N flip ATOM 1065 CD2 HIS A 71 10.585 11.135 -9.059 1.00 0.00 C flip ATOM 1066 CE1 HIS A 71 12.714 11.069 -9.264 1.00 0.00 C flip ATOM 1067 NE2 HIS A 71 11.670 11.864 -9.258 1.00 0.00 N flip ATOM 0 H HIS A 71 10.557 9.006 -6.313 1.00 0.00 H new ATOM 0 HA HIS A 71 9.486 6.834 -7.814 1.00 0.00 H new ATOM 0 HB2 HIS A 71 9.715 8.291 -9.749 1.00 0.00 H new ATOM 0 HB3 HIS A 71 9.003 9.157 -8.403 1.00 0.00 H new ATOM 0 HD2 HIS A 71 9.577 11.518 -9.004 1.00 0.00 H new ATOM 0 HE1 HIS A 71 13.739 11.379 -9.403 1.00 0.00 H new ATOM 0 HE2 HIS A 71 11.692 12.876 -9.386 1.00 0.00 H new ATOM 1076 N MET A 72 12.618 6.779 -7.546 1.00 0.00 N ATOM 1077 CA MET A 72 13.821 6.047 -7.939 1.00 0.00 C ATOM 1078 C MET A 72 13.991 4.824 -7.050 1.00 0.00 C ATOM 1079 O MET A 72 15.024 4.150 -7.059 1.00 0.00 O ATOM 1080 CB MET A 72 15.059 6.948 -7.841 1.00 0.00 C ATOM 1081 CG MET A 72 15.344 7.458 -6.438 1.00 0.00 C ATOM 1082 SD MET A 72 16.712 8.645 -6.381 1.00 0.00 S ATOM 1083 CE MET A 72 16.113 9.934 -7.480 1.00 0.00 C ATOM 0 H MET A 72 12.675 7.233 -6.635 1.00 0.00 H new ATOM 0 HA MET A 72 13.713 5.726 -8.975 1.00 0.00 H new ATOM 0 HB2 MET A 72 15.927 6.395 -8.199 1.00 0.00 H new ATOM 0 HB3 MET A 72 14.928 7.801 -8.507 1.00 0.00 H new ATOM 0 HG2 MET A 72 14.445 7.928 -6.039 1.00 0.00 H new ATOM 0 HG3 MET A 72 15.576 6.613 -5.790 1.00 0.00 H new ATOM 0 HE1 MET A 72 16.443 10.906 -7.114 1.00 0.00 H new ATOM 0 HE2 MET A 72 16.509 9.770 -8.482 1.00 0.00 H new ATOM 0 HE3 MET A 72 15.024 9.908 -7.511 1.00 0.00 H new ATOM 1093 N LEU A 73 12.970 4.542 -6.258 1.00 0.00 N ATOM 1094 CA LEU A 73 13.016 3.472 -5.291 1.00 0.00 C ATOM 1095 C LEU A 73 11.946 2.428 -5.610 1.00 0.00 C ATOM 1096 O LEU A 73 10.816 2.778 -5.957 1.00 0.00 O ATOM 1097 CB LEU A 73 12.775 4.048 -3.896 1.00 0.00 C ATOM 1098 CG LEU A 73 12.889 3.064 -2.731 1.00 0.00 C ATOM 1099 CD1 LEU A 73 14.297 2.504 -2.657 1.00 0.00 C ATOM 1100 CD2 LEU A 73 12.522 3.743 -1.416 1.00 0.00 C ATOM 0 H LEU A 73 12.087 5.053 -6.272 1.00 0.00 H new ATOM 0 HA LEU A 73 13.994 2.993 -5.328 1.00 0.00 H new ATOM 0 HB2 LEU A 73 13.486 4.857 -3.732 1.00 0.00 H new ATOM 0 HB3 LEU A 73 11.779 4.490 -3.875 1.00 0.00 H new ATOM 0 HG LEU A 73 12.191 2.244 -2.901 1.00 0.00 H new ATOM 0 HD11 LEU A 73 14.367 1.805 -1.824 1.00 0.00 H new ATOM 0 HD12 LEU A 73 14.532 1.986 -3.587 1.00 0.00 H new ATOM 0 HD13 LEU A 73 15.005 3.319 -2.507 1.00 0.00 H new ATOM 0 HD21 LEU A 73 12.609 3.026 -0.600 1.00 0.00 H new ATOM 0 HD22 LEU A 73 13.197 4.580 -1.238 1.00 0.00 H new ATOM 0 HD23 LEU A 73 11.497 4.109 -1.469 1.00 0.00 H new ATOM 1112 N GLU A 74 12.315 1.157 -5.546 1.00 0.00 N ATOM 1113 CA GLU A 74 11.371 0.076 -5.813 1.00 0.00 C ATOM 1114 C GLU A 74 11.075 -0.710 -4.537 1.00 0.00 C ATOM 1115 O GLU A 74 11.951 -0.923 -3.682 1.00 0.00 O ATOM 1116 CB GLU A 74 11.886 -0.833 -6.922 1.00 0.00 C ATOM 1117 CG GLU A 74 11.021 -2.060 -7.152 1.00 0.00 C ATOM 1118 CD GLU A 74 11.065 -2.553 -8.585 1.00 0.00 C ATOM 1119 OE1 GLU A 74 12.057 -3.208 -8.961 1.00 0.00 O ATOM 1120 OE2 GLU A 74 10.099 -2.308 -9.335 1.00 0.00 O ATOM 0 H GLU A 74 13.258 0.847 -5.312 1.00 0.00 H new ATOM 0 HA GLU A 74 10.434 0.515 -6.157 1.00 0.00 H new ATOM 0 HB2 GLU A 74 11.947 -0.263 -7.849 1.00 0.00 H new ATOM 0 HB3 GLU A 74 12.899 -1.153 -6.677 1.00 0.00 H new ATOM 0 HG2 GLU A 74 11.349 -2.859 -6.488 1.00 0.00 H new ATOM 0 HG3 GLU A 74 9.990 -1.827 -6.885 1.00 0.00 H new ATOM 1127 N ILE A 75 9.825 -1.132 -4.400 1.00 0.00 N ATOM 1128 CA ILE A 75 9.348 -1.790 -3.190 1.00 0.00 C ATOM 1129 C ILE A 75 9.349 -3.301 -3.365 1.00 0.00 C ATOM 1130 O ILE A 75 8.762 -3.836 -4.324 1.00 0.00 O ATOM 1131 CB ILE A 75 7.934 -1.295 -2.814 1.00 0.00 C ATOM 1132 CG1 ILE A 75 7.329 -2.120 -1.666 1.00 0.00 C ATOM 1133 CG2 ILE A 75 7.017 -1.322 -4.039 1.00 0.00 C ATOM 1134 CD1 ILE A 75 5.944 -1.673 -1.263 1.00 0.00 C ATOM 0 H ILE A 75 9.113 -1.028 -5.123 1.00 0.00 H new ATOM 0 HA ILE A 75 10.028 -1.534 -2.378 1.00 0.00 H new ATOM 0 HB ILE A 75 8.025 -0.267 -2.464 1.00 0.00 H new ATOM 0 HG12 ILE A 75 7.291 -3.168 -1.964 1.00 0.00 H new ATOM 0 HG13 ILE A 75 7.988 -2.059 -0.800 1.00 0.00 H new ATOM 0 HG21 ILE A 75 6.024 -0.970 -3.758 1.00 0.00 H new ATOM 0 HG22 ILE A 75 7.426 -0.674 -4.814 1.00 0.00 H new ATOM 0 HG23 ILE A 75 6.947 -2.341 -4.419 1.00 0.00 H new ATOM 0 HD11 ILE A 75 5.582 -2.300 -0.449 1.00 0.00 H new ATOM 0 HD12 ILE A 75 5.978 -0.635 -0.933 1.00 0.00 H new ATOM 0 HD13 ILE A 75 5.271 -1.761 -2.116 1.00 0.00 H new ATOM 1146 N LEU A 76 10.024 -4.007 -2.470 1.00 0.00 N ATOM 1147 CA LEU A 76 10.073 -5.468 -2.487 1.00 0.00 C ATOM 1148 C LEU A 76 9.249 -6.044 -1.363 1.00 0.00 C ATOM 1149 O LEU A 76 8.611 -7.090 -1.516 1.00 0.00 O ATOM 1150 CB LEU A 76 11.519 -5.989 -2.382 1.00 0.00 C ATOM 1151 CG LEU A 76 12.379 -5.855 -3.649 1.00 0.00 C ATOM 1152 CD1 LEU A 76 12.665 -4.395 -3.979 1.00 0.00 C ATOM 1153 CD2 LEU A 76 13.675 -6.633 -3.499 1.00 0.00 C ATOM 0 H LEU A 76 10.556 -3.585 -1.708 1.00 0.00 H new ATOM 0 HA LEU A 76 9.658 -5.791 -3.442 1.00 0.00 H new ATOM 0 HB2 LEU A 76 12.017 -5.458 -1.571 1.00 0.00 H new ATOM 0 HB3 LEU A 76 11.485 -7.041 -2.100 1.00 0.00 H new ATOM 0 HG LEU A 76 11.813 -6.277 -4.480 1.00 0.00 H new ATOM 0 HD11 LEU A 76 13.275 -4.339 -4.880 1.00 0.00 H new ATOM 0 HD12 LEU A 76 11.725 -3.868 -4.144 1.00 0.00 H new ATOM 0 HD13 LEU A 76 13.200 -3.932 -3.149 1.00 0.00 H new ATOM 0 HD21 LEU A 76 14.270 -6.526 -4.406 1.00 0.00 H new ATOM 0 HD22 LEU A 76 14.236 -6.245 -2.649 1.00 0.00 H new ATOM 0 HD23 LEU A 76 13.450 -7.687 -3.335 1.00 0.00 H new