USER MOD reduce.3.24.130724 H: found=0, std=0, add=468, rem=0, adj=13 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 30 MET CE :methyl -110:sc= -0.29 (180deg=-4.89!) USER MOD Set 1.2: A 72 MET CE :methyl -170:sc= -4.42! (180deg=-4.42!) USER MOD Single : A 14 TYR OH : rot -133:sc= 0.706 USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 GLN : amide:sc= -0.909 K(o=-0.91,f=0) USER MOD Single : A 26 MET CE :methyl 175:sc= -1.95! (180deg=-2.11!) USER MOD Single : A 34 TYR OH : rot 180:sc= 0 USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 47 GLN : amide:sc= -1.83! K(o=-1.8!,f=-0.88) USER MOD Single : A 48 SER OG : rot 180:sc= 0 USER MOD Single : A 56 GLN : amide:sc= -0.266 K(o=-0.27,f=-1.6) USER MOD Single : A 61 SER OG : rot 180:sc= 0 USER MOD Single : A 62 THR OG1 : rot 180:sc= -0.0107 USER MOD Single : A 65 THR OG1 : rot -74:sc= 0.0589 USER MOD Single : A 66 TYR OH : rot -171:sc= 0.625 USER MOD Single : A 69 HIS : no HD1:sc= -0.0161 X(o=-0.016,f=-0.007) USER MOD Single : A 71 HIS : no HD1:sc= -0.25 X(o=-0.25,f=-0.0056) USER MOD ----------------------------------------------------------------- ATOM 144 N TYR A 14 3.657 7.197 -9.983 1.00 0.00 N ATOM 145 CA TYR A 14 4.600 6.125 -9.729 1.00 0.00 C ATOM 146 C TYR A 14 5.041 6.174 -8.286 1.00 0.00 C ATOM 147 O TYR A 14 4.901 5.196 -7.542 1.00 0.00 O ATOM 148 CB TYR A 14 5.826 6.261 -10.644 1.00 0.00 C ATOM 149 CG TYR A 14 6.969 5.346 -10.274 1.00 0.00 C ATOM 150 CD1 TYR A 14 6.955 4.002 -10.654 1.00 0.00 C ATOM 151 CD2 TYR A 14 8.052 5.802 -9.539 1.00 0.00 C ATOM 152 CE1 TYR A 14 7.992 3.161 -10.314 1.00 0.00 C ATOM 153 CE2 TYR A 14 9.094 4.965 -9.196 1.00 0.00 C ATOM 154 CZ TYR A 14 9.051 3.651 -9.591 1.00 0.00 C ATOM 155 OH TYR A 14 10.091 2.818 -9.231 1.00 0.00 O ATOM 0 HA TYR A 14 4.112 5.172 -9.934 1.00 0.00 H new ATOM 0 HB2 TYR A 14 5.526 6.054 -11.671 1.00 0.00 H new ATOM 0 HB3 TYR A 14 6.176 7.293 -10.616 1.00 0.00 H new ATOM 0 HD1 TYR A 14 6.121 3.617 -11.222 1.00 0.00 H new ATOM 0 HD2 TYR A 14 8.081 6.836 -9.228 1.00 0.00 H new ATOM 0 HE1 TYR A 14 7.972 2.124 -10.614 1.00 0.00 H new ATOM 0 HE2 TYR A 14 9.931 5.338 -8.625 1.00 0.00 H new ATOM 0 HH TYR A 14 10.304 2.951 -8.284 1.00 0.00 H new ATOM 165 N ALA A 15 5.536 7.333 -7.880 1.00 0.00 N ATOM 166 CA ALA A 15 6.011 7.544 -6.531 1.00 0.00 C ATOM 167 C ALA A 15 4.887 7.339 -5.519 1.00 0.00 C ATOM 168 O ALA A 15 5.135 6.895 -4.396 1.00 0.00 O ATOM 169 CB ALA A 15 6.611 8.939 -6.395 1.00 0.00 C ATOM 0 H ALA A 15 5.618 8.152 -8.482 1.00 0.00 H new ATOM 0 HA ALA A 15 6.788 6.809 -6.322 1.00 0.00 H new ATOM 0 HB1 ALA A 15 6.965 9.085 -5.374 1.00 0.00 H new ATOM 0 HB2 ALA A 15 7.446 9.045 -7.087 1.00 0.00 H new ATOM 0 HB3 ALA A 15 5.851 9.686 -6.626 1.00 0.00 H new ATOM 175 N LEU A 16 3.669 7.630 -5.925 1.00 0.00 N ATOM 176 CA LEU A 16 2.523 7.515 -5.046 1.00 0.00 C ATOM 177 C LEU A 16 2.163 6.042 -4.820 1.00 0.00 C ATOM 178 O LEU A 16 1.851 5.623 -3.712 1.00 0.00 O ATOM 179 CB LEU A 16 1.303 8.259 -5.630 1.00 0.00 C ATOM 180 CG LEU A 16 0.040 8.229 -4.775 1.00 0.00 C ATOM 181 CD1 LEU A 16 0.274 8.933 -3.445 1.00 0.00 C ATOM 182 CD2 LEU A 16 -1.129 8.881 -5.505 1.00 0.00 C ATOM 0 H LEU A 16 3.445 7.951 -6.867 1.00 0.00 H new ATOM 0 HA LEU A 16 2.790 7.970 -4.092 1.00 0.00 H new ATOM 0 HB2 LEU A 16 1.581 9.299 -5.798 1.00 0.00 H new ATOM 0 HB3 LEU A 16 1.071 7.829 -6.604 1.00 0.00 H new ATOM 0 HG LEU A 16 -0.207 7.185 -4.584 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -0.639 8.900 -2.850 1.00 0.00 H new ATOM 0 HD12 LEU A 16 1.077 8.432 -2.905 1.00 0.00 H new ATOM 0 HD13 LEU A 16 0.552 9.971 -3.627 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -2.017 8.846 -4.874 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -0.884 9.919 -5.730 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -1.323 8.344 -6.434 1.00 0.00 H new ATOM 194 N TYR A 17 2.227 5.277 -5.901 1.00 0.00 N ATOM 195 CA TYR A 17 1.926 3.858 -5.850 1.00 0.00 C ATOM 196 C TYR A 17 2.959 3.088 -5.024 1.00 0.00 C ATOM 197 O TYR A 17 2.601 2.321 -4.140 1.00 0.00 O ATOM 198 CB TYR A 17 1.846 3.288 -7.265 1.00 0.00 C ATOM 199 CG TYR A 17 1.434 1.838 -7.318 1.00 0.00 C ATOM 200 CD1 TYR A 17 0.163 1.435 -6.924 1.00 0.00 C ATOM 201 CD2 TYR A 17 2.329 0.854 -7.734 1.00 0.00 C ATOM 202 CE1 TYR A 17 -0.220 0.105 -6.953 1.00 0.00 C ATOM 203 CE2 TYR A 17 1.961 -0.477 -7.773 1.00 0.00 C ATOM 204 CZ TYR A 17 0.685 -0.841 -7.388 1.00 0.00 C ATOM 205 OH TYR A 17 0.305 -2.168 -7.430 1.00 0.00 O ATOM 0 H TYR A 17 2.486 5.620 -6.826 1.00 0.00 H new ATOM 0 HA TYR A 17 0.960 3.740 -5.359 1.00 0.00 H new ATOM 0 HB2 TYR A 17 1.136 3.879 -7.844 1.00 0.00 H new ATOM 0 HB3 TYR A 17 2.818 3.397 -7.745 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -0.544 2.179 -6.587 1.00 0.00 H new ATOM 0 HD2 TYR A 17 3.328 1.137 -8.031 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -1.211 -0.187 -6.640 1.00 0.00 H new ATOM 0 HE2 TYR A 17 2.665 -1.227 -8.102 1.00 0.00 H new ATOM 0 HH TYR A 17 1.051 -2.712 -7.759 1.00 0.00 H new ATOM 215 N VAL A 18 4.237 3.284 -5.337 1.00 0.00 N ATOM 216 CA VAL A 18 5.306 2.578 -4.648 1.00 0.00 C ATOM 217 C VAL A 18 5.295 2.852 -3.139 1.00 0.00 C ATOM 218 O VAL A 18 5.464 1.937 -2.354 1.00 0.00 O ATOM 219 CB VAL A 18 6.691 2.886 -5.236 1.00 0.00 C ATOM 220 CG1 VAL A 18 6.751 2.434 -6.684 1.00 0.00 C ATOM 221 CG2 VAL A 18 7.028 4.366 -5.127 1.00 0.00 C ATOM 0 H VAL A 18 4.554 3.926 -6.063 1.00 0.00 H new ATOM 0 HA VAL A 18 5.110 1.517 -4.804 1.00 0.00 H new ATOM 0 HB VAL A 18 7.434 2.336 -4.657 1.00 0.00 H new ATOM 0 HG11 VAL A 18 7.736 2.656 -7.094 1.00 0.00 H new ATOM 0 HG12 VAL A 18 6.569 1.361 -6.738 1.00 0.00 H new ATOM 0 HG13 VAL A 18 5.991 2.960 -7.261 1.00 0.00 H new ATOM 0 HG21 VAL A 18 8.015 4.547 -5.553 1.00 0.00 H new ATOM 0 HG22 VAL A 18 6.285 4.949 -5.671 1.00 0.00 H new ATOM 0 HG23 VAL A 18 7.025 4.663 -4.078 1.00 0.00 H new ATOM 231 N ARG A 19 5.064 4.114 -2.749 1.00 0.00 N ATOM 232 CA ARG A 19 5.050 4.490 -1.344 1.00 0.00 C ATOM 233 C ARG A 19 3.809 3.958 -0.632 1.00 0.00 C ATOM 234 O ARG A 19 3.790 3.837 0.585 1.00 0.00 O ATOM 235 CB ARG A 19 5.120 6.002 -1.167 1.00 0.00 C ATOM 236 CG ARG A 19 3.900 6.748 -1.691 1.00 0.00 C ATOM 237 CD ARG A 19 3.971 8.217 -1.327 1.00 0.00 C ATOM 238 NE ARG A 19 3.988 8.420 0.119 1.00 0.00 N ATOM 239 CZ ARG A 19 3.392 9.431 0.743 1.00 0.00 C ATOM 240 NH1 ARG A 19 2.744 10.375 0.067 1.00 0.00 N ATOM 241 NH2 ARG A 19 3.440 9.489 2.079 1.00 0.00 N ATOM 0 H ARG A 19 4.885 4.885 -3.393 1.00 0.00 H new ATOM 0 HA ARG A 19 5.936 4.040 -0.896 1.00 0.00 H new ATOM 0 HB2 ARG A 19 5.243 6.227 -0.108 1.00 0.00 H new ATOM 0 HB3 ARG A 19 6.008 6.376 -1.677 1.00 0.00 H new ATOM 0 HG2 ARG A 19 3.839 6.639 -2.774 1.00 0.00 H new ATOM 0 HG3 ARG A 19 2.993 6.309 -1.275 1.00 0.00 H new ATOM 0 HD2 ARG A 19 4.867 8.657 -1.766 1.00 0.00 H new ATOM 0 HD3 ARG A 19 3.116 8.739 -1.757 1.00 0.00 H new ATOM 0 HE ARG A 19 4.491 7.740 0.689 1.00 0.00 H new ATOM 0 HH11 ARG A 19 2.697 10.332 -0.951 1.00 0.00 H new ATOM 0 HH12 ARG A 19 2.294 11.142 0.566 1.00 0.00 H new ATOM 0 HH21 ARG A 19 3.929 8.764 2.604 1.00 0.00 H new ATOM 0 HH22 ARG A 19 2.988 10.258 2.573 1.00 0.00 H new ATOM 255 N ASP A 20 2.781 3.643 -1.415 1.00 0.00 N ATOM 256 CA ASP A 20 1.537 3.091 -0.878 1.00 0.00 C ATOM 257 C ASP A 20 1.739 1.630 -0.507 1.00 0.00 C ATOM 258 O ASP A 20 1.175 1.143 0.480 1.00 0.00 O ATOM 259 CB ASP A 20 0.394 3.255 -1.878 1.00 0.00 C ATOM 260 CG ASP A 20 -0.915 2.748 -1.333 1.00 0.00 C ATOM 261 OD1 ASP A 20 -1.575 3.499 -0.589 1.00 0.00 O ATOM 262 OD2 ASP A 20 -1.306 1.614 -1.671 1.00 0.00 O ATOM 0 H ASP A 20 2.784 3.761 -2.428 1.00 0.00 H new ATOM 0 HA ASP A 20 1.265 3.642 0.022 1.00 0.00 H new ATOM 0 HB2 ASP A 20 0.293 4.308 -2.142 1.00 0.00 H new ATOM 0 HB3 ASP A 20 0.636 2.718 -2.795 1.00 0.00 H new ATOM 267 N THR A 21 2.541 0.921 -1.294 1.00 0.00 N ATOM 268 CA THR A 21 2.827 -0.477 -1.029 1.00 0.00 C ATOM 269 C THR A 21 3.936 -0.602 0.013 1.00 0.00 C ATOM 270 O THR A 21 3.932 -1.526 0.827 1.00 0.00 O ATOM 271 CB THR A 21 3.256 -1.203 -2.311 1.00 0.00 C ATOM 272 OG1 THR A 21 2.414 -0.818 -3.404 1.00 0.00 O ATOM 273 CG2 THR A 21 3.184 -2.728 -2.119 1.00 0.00 C ATOM 0 H THR A 21 3.004 1.296 -2.122 1.00 0.00 H new ATOM 0 HA THR A 21 1.915 -0.938 -0.650 1.00 0.00 H new ATOM 0 HB THR A 21 4.286 -0.922 -2.533 1.00 0.00 H new ATOM 0 HG1 THR A 21 2.698 -1.286 -4.217 1.00 0.00 H new ATOM 0 HG21 THR A 21 3.492 -3.225 -3.039 1.00 0.00 H new ATOM 0 HG22 THR A 21 3.848 -3.024 -1.307 1.00 0.00 H new ATOM 0 HG23 THR A 21 2.161 -3.016 -1.875 1.00 0.00 H new ATOM 281 N LEU A 22 4.882 0.343 -0.030 1.00 0.00 N ATOM 282 CA LEU A 22 6.043 0.329 0.858 1.00 0.00 C ATOM 283 C LEU A 22 5.643 0.679 2.295 1.00 0.00 C ATOM 284 O LEU A 22 5.507 1.859 2.645 1.00 0.00 O ATOM 285 CB LEU A 22 7.111 1.310 0.362 1.00 0.00 C ATOM 286 CG LEU A 22 8.435 1.263 1.118 1.00 0.00 C ATOM 287 CD1 LEU A 22 9.116 -0.079 0.948 1.00 0.00 C ATOM 288 CD2 LEU A 22 9.349 2.390 0.662 1.00 0.00 C ATOM 0 H LEU A 22 4.863 1.132 -0.677 1.00 0.00 H new ATOM 0 HA LEU A 22 6.455 -0.680 0.850 1.00 0.00 H new ATOM 0 HB2 LEU A 22 7.305 1.109 -0.692 1.00 0.00 H new ATOM 0 HB3 LEU A 22 6.710 2.322 0.425 1.00 0.00 H new ATOM 0 HG LEU A 22 8.222 1.397 2.179 1.00 0.00 H new ATOM 0 HD11 LEU A 22 10.057 -0.082 1.498 1.00 0.00 H new ATOM 0 HD12 LEU A 22 8.468 -0.867 1.333 1.00 0.00 H new ATOM 0 HD13 LEU A 22 9.313 -0.255 -0.109 1.00 0.00 H new ATOM 0 HD21 LEU A 22 10.289 2.341 1.212 1.00 0.00 H new ATOM 0 HD22 LEU A 22 9.547 2.289 -0.405 1.00 0.00 H new ATOM 0 HD23 LEU A 22 8.867 3.349 0.852 1.00 0.00 H new ATOM 300 N GLN A 23 5.437 -0.354 3.102 1.00 0.00 N ATOM 301 CA GLN A 23 5.086 -0.209 4.499 1.00 0.00 C ATOM 302 C GLN A 23 6.343 -0.071 5.364 1.00 0.00 C ATOM 303 O GLN A 23 7.440 -0.401 4.916 1.00 0.00 O ATOM 304 CB GLN A 23 4.260 -1.398 4.957 1.00 0.00 C ATOM 305 CG GLN A 23 3.008 -1.679 4.141 1.00 0.00 C ATOM 306 CD GLN A 23 2.114 -2.716 4.784 1.00 0.00 C ATOM 307 OE1 GLN A 23 0.900 -2.741 4.557 1.00 0.00 O ATOM 308 NE2 GLN A 23 2.682 -3.526 5.669 1.00 0.00 N ATOM 0 H GLN A 23 5.511 -1.324 2.797 1.00 0.00 H new ATOM 0 HA GLN A 23 4.492 0.698 4.612 1.00 0.00 H new ATOM 0 HB2 GLN A 23 4.892 -2.286 4.938 1.00 0.00 H new ATOM 0 HB3 GLN A 23 3.968 -1.237 5.995 1.00 0.00 H new ATOM 0 HG2 GLN A 23 2.448 -0.753 4.011 1.00 0.00 H new ATOM 0 HG3 GLN A 23 3.296 -2.020 3.146 1.00 0.00 H new ATOM 0 HE21 GLN A 23 3.688 -3.479 5.832 1.00 0.00 H new ATOM 0 HE22 GLN A 23 2.113 -4.196 6.186 1.00 0.00 H new ATOM 317 N PRO A 24 6.196 0.425 6.601 1.00 0.00 N ATOM 318 CA PRO A 24 7.308 0.540 7.551 1.00 0.00 C ATOM 319 C PRO A 24 7.963 -0.809 7.815 1.00 0.00 C ATOM 320 O PRO A 24 7.310 -1.775 8.221 1.00 0.00 O ATOM 321 CB PRO A 24 6.657 1.083 8.804 1.00 0.00 C ATOM 322 CG PRO A 24 5.394 1.732 8.335 1.00 0.00 C ATOM 323 CD PRO A 24 4.944 0.942 7.159 1.00 0.00 C ATOM 0 HA PRO A 24 8.108 1.179 7.177 1.00 0.00 H new ATOM 0 HB2 PRO A 24 6.449 0.286 9.518 1.00 0.00 H new ATOM 0 HB3 PRO A 24 7.306 1.800 9.307 1.00 0.00 H new ATOM 0 HG2 PRO A 24 4.638 1.729 9.120 1.00 0.00 H new ATOM 0 HG3 PRO A 24 5.567 2.773 8.063 1.00 0.00 H new ATOM 0 HD2 PRO A 24 4.270 0.136 7.450 1.00 0.00 H new ATOM 0 HD3 PRO A 24 4.408 1.561 6.439 1.00 0.00 H new ATOM 331 N GLY A 25 9.272 -0.870 7.593 1.00 0.00 N ATOM 332 CA GLY A 25 10.029 -2.085 7.849 1.00 0.00 C ATOM 333 C GLY A 25 10.243 -2.883 6.587 1.00 0.00 C ATOM 334 O GLY A 25 10.958 -3.882 6.583 1.00 0.00 O ATOM 0 H GLY A 25 9.828 -0.092 7.237 1.00 0.00 H new ATOM 0 HA2 GLY A 25 10.994 -1.828 8.285 1.00 0.00 H new ATOM 0 HA3 GLY A 25 9.501 -2.696 8.581 1.00 0.00 H new ATOM 338 N MET A 26 9.635 -2.430 5.514 1.00 0.00 N ATOM 339 CA MET A 26 9.739 -3.088 4.225 1.00 0.00 C ATOM 340 C MET A 26 11.111 -2.813 3.608 1.00 0.00 C ATOM 341 O MET A 26 11.602 -1.693 3.619 1.00 0.00 O ATOM 342 CB MET A 26 8.640 -2.551 3.302 1.00 0.00 C ATOM 343 CG MET A 26 8.186 -3.514 2.227 1.00 0.00 C ATOM 344 SD MET A 26 6.766 -2.886 1.335 1.00 0.00 S ATOM 345 CE MET A 26 6.201 -4.345 0.491 1.00 0.00 C ATOM 0 H MET A 26 9.052 -1.593 5.507 1.00 0.00 H new ATOM 0 HA MET A 26 9.621 -4.164 4.353 1.00 0.00 H new ATOM 0 HB2 MET A 26 7.778 -2.274 3.909 1.00 0.00 H new ATOM 0 HB3 MET A 26 8.999 -1.639 2.825 1.00 0.00 H new ATOM 0 HG2 MET A 26 9.004 -3.693 1.529 1.00 0.00 H new ATOM 0 HG3 MET A 26 7.937 -4.474 2.679 1.00 0.00 H new ATOM 0 HE1 MET A 26 5.271 -4.125 -0.033 1.00 0.00 H new ATOM 0 HE2 MET A 26 6.956 -4.665 -0.228 1.00 0.00 H new ATOM 0 HE3 MET A 26 6.030 -5.141 1.216 1.00 0.00 H new ATOM 355 N ARG A 27 11.729 -3.863 3.089 1.00 0.00 N ATOM 356 CA ARG A 27 13.027 -3.735 2.446 1.00 0.00 C ATOM 357 C ARG A 27 12.861 -3.117 1.057 1.00 0.00 C ATOM 358 O ARG A 27 11.929 -3.438 0.322 1.00 0.00 O ATOM 359 CB ARG A 27 13.735 -5.082 2.363 1.00 0.00 C ATOM 360 CG ARG A 27 15.048 -5.046 1.598 1.00 0.00 C ATOM 361 CD ARG A 27 15.846 -6.306 1.800 1.00 0.00 C ATOM 362 NE ARG A 27 16.581 -6.314 3.074 1.00 0.00 N ATOM 363 CZ ARG A 27 17.023 -7.409 3.693 1.00 0.00 C ATOM 364 NH1 ARG A 27 16.681 -8.616 3.259 1.00 0.00 N ATOM 365 NH2 ARG A 27 17.770 -7.303 4.768 1.00 0.00 N ATOM 0 H ARG A 27 11.353 -4.811 3.101 1.00 0.00 H new ATOM 0 HA ARG A 27 13.650 -3.076 3.050 1.00 0.00 H new ATOM 0 HB2 ARG A 27 13.925 -5.443 3.374 1.00 0.00 H new ATOM 0 HB3 ARG A 27 13.069 -5.802 1.887 1.00 0.00 H new ATOM 0 HG2 ARG A 27 14.846 -4.910 0.536 1.00 0.00 H new ATOM 0 HG3 ARG A 27 15.635 -4.187 1.924 1.00 0.00 H new ATOM 0 HD2 ARG A 27 15.176 -7.165 1.766 1.00 0.00 H new ATOM 0 HD3 ARG A 27 16.552 -6.420 0.977 1.00 0.00 H new ATOM 0 HE ARG A 27 16.766 -5.414 3.517 1.00 0.00 H new ATOM 0 HH11 ARG A 27 16.074 -8.712 2.445 1.00 0.00 H new ATOM 0 HH12 ARG A 27 17.025 -9.447 3.740 1.00 0.00 H new ATOM 0 HH21 ARG A 27 18.013 -6.381 5.131 1.00 0.00 H new ATOM 0 HH22 ARG A 27 18.107 -8.142 5.240 1.00 0.00 H new ATOM 379 N VAL A 28 13.809 -2.258 0.700 1.00 0.00 N ATOM 380 CA VAL A 28 13.709 -1.487 -0.536 1.00 0.00 C ATOM 381 C VAL A 28 14.863 -1.770 -1.480 1.00 0.00 C ATOM 382 O VAL A 28 15.911 -2.283 -1.069 1.00 0.00 O ATOM 383 CB VAL A 28 13.682 0.032 -0.251 1.00 0.00 C ATOM 384 CG1 VAL A 28 12.479 0.418 0.591 1.00 0.00 C ATOM 385 CG2 VAL A 28 14.959 0.486 0.420 1.00 0.00 C ATOM 0 H VAL A 28 14.652 -2.078 1.245 1.00 0.00 H new ATOM 0 HA VAL A 28 12.775 -1.796 -1.006 1.00 0.00 H new ATOM 0 HB VAL A 28 13.600 0.538 -1.213 1.00 0.00 H new ATOM 0 HG11 VAL A 28 12.492 1.493 0.772 1.00 0.00 H new ATOM 0 HG12 VAL A 28 11.564 0.150 0.063 1.00 0.00 H new ATOM 0 HG13 VAL A 28 12.517 -0.111 1.543 1.00 0.00 H new ATOM 0 HG21 VAL A 28 14.910 1.559 0.608 1.00 0.00 H new ATOM 0 HG22 VAL A 28 15.081 -0.043 1.365 1.00 0.00 H new ATOM 0 HG23 VAL A 28 15.808 0.270 -0.229 1.00 0.00 H new ATOM 395 N ARG A 29 14.665 -1.422 -2.731 1.00 0.00 N ATOM 396 CA ARG A 29 15.685 -1.608 -3.755 1.00 0.00 C ATOM 397 C ARG A 29 16.034 -0.279 -4.390 1.00 0.00 C ATOM 398 O ARG A 29 15.165 0.408 -4.926 1.00 0.00 O ATOM 399 CB ARG A 29 15.176 -2.588 -4.810 1.00 0.00 C ATOM 400 CG ARG A 29 16.189 -2.894 -5.911 1.00 0.00 C ATOM 401 CD ARG A 29 17.331 -3.743 -5.385 1.00 0.00 C ATOM 402 NE ARG A 29 18.228 -4.171 -6.463 1.00 0.00 N ATOM 403 CZ ARG A 29 18.952 -5.281 -6.439 1.00 0.00 C ATOM 404 NH1 ARG A 29 18.871 -6.078 -5.379 1.00 0.00 N ATOM 405 NH2 ARG A 29 19.773 -5.551 -7.428 1.00 0.00 N ATOM 0 H ARG A 29 13.800 -1.004 -3.073 1.00 0.00 H new ATOM 0 HA ARG A 29 16.586 -2.017 -3.297 1.00 0.00 H new ATOM 0 HB2 ARG A 29 14.894 -3.520 -4.320 1.00 0.00 H new ATOM 0 HB3 ARG A 29 14.273 -2.181 -5.264 1.00 0.00 H new ATOM 0 HG2 ARG A 29 15.693 -3.414 -6.731 1.00 0.00 H new ATOM 0 HG3 ARG A 29 16.582 -1.962 -6.316 1.00 0.00 H new ATOM 0 HD2 ARG A 29 17.896 -3.176 -4.645 1.00 0.00 H new ATOM 0 HD3 ARG A 29 16.929 -4.619 -4.876 1.00 0.00 H new ATOM 0 HE ARG A 29 18.300 -3.574 -7.287 1.00 0.00 H new ATOM 0 HH11 ARG A 29 18.259 -5.832 -4.601 1.00 0.00 H new ATOM 0 HH12 ARG A 29 19.421 -6.936 -5.343 1.00 0.00 H new ATOM 0 HH21 ARG A 29 19.853 -4.906 -8.214 1.00 0.00 H new ATOM 0 HH22 ARG A 29 20.330 -6.405 -7.410 1.00 0.00 H new ATOM 419 N MET A 30 17.302 0.095 -4.337 1.00 0.00 N ATOM 420 CA MET A 30 17.748 1.310 -4.973 1.00 0.00 C ATOM 421 C MET A 30 17.801 1.097 -6.475 1.00 0.00 C ATOM 422 O MET A 30 18.643 0.358 -7.006 1.00 0.00 O ATOM 423 CB MET A 30 19.112 1.749 -4.441 1.00 0.00 C ATOM 424 CG MET A 30 19.498 3.170 -4.816 1.00 0.00 C ATOM 425 SD MET A 30 18.347 4.403 -4.167 1.00 0.00 S ATOM 426 CE MET A 30 19.222 5.907 -4.546 1.00 0.00 C ATOM 0 H MET A 30 18.035 -0.429 -3.859 1.00 0.00 H new ATOM 0 HA MET A 30 17.040 2.107 -4.744 1.00 0.00 H new ATOM 0 HB2 MET A 30 19.112 1.659 -3.355 1.00 0.00 H new ATOM 0 HB3 MET A 30 19.873 1.066 -4.818 1.00 0.00 H new ATOM 0 HG2 MET A 30 20.499 3.381 -4.440 1.00 0.00 H new ATOM 0 HG3 MET A 30 19.541 3.255 -5.902 1.00 0.00 H new ATOM 0 HE1 MET A 30 19.581 6.362 -3.623 1.00 0.00 H new ATOM 0 HE2 MET A 30 20.070 5.682 -5.193 1.00 0.00 H new ATOM 0 HE3 MET A 30 18.552 6.600 -5.055 1.00 0.00 H new ATOM 436 N LEU A 31 16.865 1.732 -7.149 1.00 0.00 N ATOM 437 CA LEU A 31 16.637 1.510 -8.561 1.00 0.00 C ATOM 438 C LEU A 31 17.489 2.437 -9.414 1.00 0.00 C ATOM 439 O LEU A 31 17.871 2.076 -10.539 1.00 0.00 O ATOM 440 CB LEU A 31 15.156 1.734 -8.811 1.00 0.00 C ATOM 441 CG LEU A 31 14.536 0.939 -9.964 1.00 0.00 C ATOM 442 CD1 LEU A 31 14.687 1.687 -11.265 1.00 0.00 C ATOM 443 CD2 LEU A 31 15.161 -0.459 -10.061 1.00 0.00 C ATOM 0 H LEU A 31 16.238 2.420 -6.731 1.00 0.00 H new ATOM 0 HA LEU A 31 16.924 0.496 -8.839 1.00 0.00 H new ATOM 0 HB2 LEU A 31 14.614 1.491 -7.897 1.00 0.00 H new ATOM 0 HB3 LEU A 31 14.998 2.795 -9.003 1.00 0.00 H new ATOM 0 HG LEU A 31 13.472 0.818 -9.762 1.00 0.00 H new ATOM 0 HD11 LEU A 31 14.241 1.107 -12.072 1.00 0.00 H new ATOM 0 HD12 LEU A 31 14.185 2.651 -11.191 1.00 0.00 H new ATOM 0 HD13 LEU A 31 15.745 1.844 -11.473 1.00 0.00 H new ATOM 0 HD21 LEU A 31 14.705 -1.005 -10.887 1.00 0.00 H new ATOM 0 HD22 LEU A 31 16.233 -0.367 -10.235 1.00 0.00 H new ATOM 0 HD23 LEU A 31 14.990 -1.000 -9.130 1.00 0.00 H new ATOM 455 N ASP A 32 17.809 3.583 -8.878 1.00 0.00 N ATOM 456 CA ASP A 32 18.583 4.576 -9.604 1.00 0.00 C ATOM 457 C ASP A 32 19.646 5.128 -8.672 1.00 0.00 C ATOM 458 O ASP A 32 19.367 5.370 -7.499 1.00 0.00 O ATOM 459 CB ASP A 32 17.656 5.689 -10.096 1.00 0.00 C ATOM 460 CG ASP A 32 18.325 6.592 -11.116 1.00 0.00 C ATOM 461 OD1 ASP A 32 18.514 6.170 -12.280 1.00 0.00 O ATOM 462 OD2 ASP A 32 18.645 7.738 -10.757 1.00 0.00 O ATOM 0 H ASP A 32 17.547 3.862 -7.933 1.00 0.00 H new ATOM 0 HA ASP A 32 19.064 4.128 -10.474 1.00 0.00 H new ATOM 0 HB2 ASP A 32 16.763 5.246 -10.538 1.00 0.00 H new ATOM 0 HB3 ASP A 32 17.328 6.287 -9.246 1.00 0.00 H new ATOM 467 N ASP A 33 20.860 5.330 -9.167 1.00 0.00 N ATOM 468 CA ASP A 33 21.974 5.727 -8.289 1.00 0.00 C ATOM 469 C ASP A 33 21.853 7.210 -7.906 1.00 0.00 C ATOM 470 O ASP A 33 21.383 8.032 -8.685 1.00 0.00 O ATOM 471 CB ASP A 33 23.326 5.465 -8.957 1.00 0.00 C ATOM 472 CG ASP A 33 23.549 6.275 -10.220 1.00 0.00 C ATOM 473 OD1 ASP A 33 23.117 5.828 -11.301 1.00 0.00 O ATOM 474 OD2 ASP A 33 24.168 7.360 -10.135 1.00 0.00 O ATOM 0 H ASP A 33 21.105 5.230 -10.152 1.00 0.00 H new ATOM 0 HA ASP A 33 21.918 5.121 -7.385 1.00 0.00 H new ATOM 0 HB2 ASP A 33 24.122 5.689 -8.247 1.00 0.00 H new ATOM 0 HB3 ASP A 33 23.403 4.405 -9.198 1.00 0.00 H new ATOM 479 N TYR A 34 22.274 7.516 -6.681 1.00 0.00 N ATOM 480 CA TYR A 34 22.143 8.868 -6.172 1.00 0.00 C ATOM 481 C TYR A 34 23.172 9.139 -5.075 1.00 0.00 C ATOM 482 O TYR A 34 23.055 8.625 -3.959 1.00 0.00 O ATOM 483 CB TYR A 34 20.722 9.063 -5.624 1.00 0.00 C ATOM 484 CG TYR A 34 20.381 10.498 -5.307 1.00 0.00 C ATOM 485 CD1 TYR A 34 20.563 11.497 -6.234 1.00 0.00 C ATOM 486 CD2 TYR A 34 19.857 10.842 -4.054 1.00 0.00 C ATOM 487 CE1 TYR A 34 20.238 12.825 -5.946 1.00 0.00 C ATOM 488 CE2 TYR A 34 19.527 12.157 -3.758 1.00 0.00 C ATOM 489 CZ TYR A 34 19.716 13.150 -4.698 1.00 0.00 C ATOM 490 OH TYR A 34 19.394 14.439 -4.420 1.00 0.00 O ATOM 0 H TYR A 34 22.702 6.853 -6.035 1.00 0.00 H new ATOM 0 HA TYR A 34 22.325 9.572 -6.984 1.00 0.00 H new ATOM 0 HB2 TYR A 34 20.007 8.682 -6.353 1.00 0.00 H new ATOM 0 HB3 TYR A 34 20.606 8.464 -4.721 1.00 0.00 H new ATOM 0 HD1 TYR A 34 20.966 11.250 -7.205 1.00 0.00 H new ATOM 0 HD2 TYR A 34 19.708 10.074 -3.309 1.00 0.00 H new ATOM 0 HE1 TYR A 34 20.391 13.595 -6.688 1.00 0.00 H new ATOM 0 HE2 TYR A 34 19.121 12.404 -2.788 1.00 0.00 H new ATOM 0 HH TYR A 34 19.041 14.499 -3.508 1.00 0.00 H new ATOM 500 N GLU A 35 24.154 9.973 -5.421 1.00 0.00 N ATOM 501 CA GLU A 35 25.184 10.406 -4.468 1.00 0.00 C ATOM 502 C GLU A 35 25.901 9.224 -3.793 1.00 0.00 C ATOM 503 O GLU A 35 26.665 8.505 -4.445 1.00 0.00 O ATOM 504 CB GLU A 35 24.597 11.368 -3.424 1.00 0.00 C ATOM 505 CG GLU A 35 23.864 12.559 -4.035 1.00 0.00 C ATOM 506 CD GLU A 35 24.629 13.200 -5.183 1.00 0.00 C ATOM 507 OE1 GLU A 35 25.689 13.804 -4.929 1.00 0.00 O ATOM 508 OE2 GLU A 35 24.169 13.106 -6.330 1.00 0.00 O ATOM 0 H GLU A 35 24.260 10.365 -6.357 1.00 0.00 H new ATOM 0 HA GLU A 35 25.940 10.941 -5.043 1.00 0.00 H new ATOM 0 HB2 GLU A 35 23.908 10.818 -2.782 1.00 0.00 H new ATOM 0 HB3 GLU A 35 25.402 11.735 -2.787 1.00 0.00 H new ATOM 0 HG2 GLU A 35 22.887 12.233 -4.393 1.00 0.00 H new ATOM 0 HG3 GLU A 35 23.687 13.306 -3.261 1.00 0.00 H new ATOM 515 N GLU A 36 25.668 9.028 -2.496 1.00 0.00 N ATOM 516 CA GLU A 36 26.322 7.958 -1.750 1.00 0.00 C ATOM 517 C GLU A 36 25.782 6.600 -2.110 1.00 0.00 C ATOM 518 O GLU A 36 26.493 5.604 -2.029 1.00 0.00 O ATOM 519 CB GLU A 36 26.172 8.177 -0.244 1.00 0.00 C ATOM 520 CG GLU A 36 26.960 9.359 0.272 1.00 0.00 C ATOM 521 CD GLU A 36 26.748 9.612 1.746 1.00 0.00 C ATOM 522 OE1 GLU A 36 27.251 8.819 2.555 1.00 0.00 O ATOM 523 OE2 GLU A 36 26.099 10.610 2.081 1.00 0.00 O ATOM 0 H GLU A 36 25.030 9.598 -1.941 1.00 0.00 H new ATOM 0 HA GLU A 36 27.377 7.988 -2.023 1.00 0.00 H new ATOM 0 HB2 GLU A 36 25.118 8.322 -0.009 1.00 0.00 H new ATOM 0 HB3 GLU A 36 26.495 7.278 0.280 1.00 0.00 H new ATOM 0 HG2 GLU A 36 28.021 9.190 0.087 1.00 0.00 H new ATOM 0 HG3 GLU A 36 26.677 10.250 -0.288 1.00 0.00 H new ATOM 530 N ILE A 37 24.524 6.546 -2.524 1.00 0.00 N ATOM 531 CA ILE A 37 23.891 5.274 -2.787 1.00 0.00 C ATOM 532 C ILE A 37 23.924 4.982 -4.290 1.00 0.00 C ATOM 533 O ILE A 37 23.866 5.882 -5.109 1.00 0.00 O ATOM 534 CB ILE A 37 22.433 5.263 -2.269 1.00 0.00 C ATOM 535 CG1 ILE A 37 22.387 5.858 -0.851 1.00 0.00 C ATOM 536 CG2 ILE A 37 21.877 3.850 -2.288 1.00 0.00 C ATOM 537 CD1 ILE A 37 23.262 5.142 0.160 1.00 0.00 C ATOM 0 H ILE A 37 23.932 7.362 -2.682 1.00 0.00 H new ATOM 0 HA ILE A 37 24.441 4.496 -2.257 1.00 0.00 H new ATOM 0 HB ILE A 37 21.811 5.874 -2.923 1.00 0.00 H new ATOM 0 HG12 ILE A 37 22.691 6.904 -0.899 1.00 0.00 H new ATOM 0 HG13 ILE A 37 21.356 5.841 -0.497 1.00 0.00 H new ATOM 0 HG21 ILE A 37 20.851 3.858 -1.921 1.00 0.00 H new ATOM 0 HG22 ILE A 37 21.895 3.466 -3.308 1.00 0.00 H new ATOM 0 HG23 ILE A 37 22.486 3.211 -1.649 1.00 0.00 H new ATOM 0 HD11 ILE A 37 23.168 5.628 1.131 1.00 0.00 H new ATOM 0 HD12 ILE A 37 22.946 4.102 0.243 1.00 0.00 H new ATOM 0 HD13 ILE A 37 24.301 5.181 -0.166 1.00 0.00 H new ATOM 549 N SER A 38 24.023 3.710 -4.648 1.00 0.00 N ATOM 550 CA SER A 38 24.112 3.320 -6.041 1.00 0.00 C ATOM 551 C SER A 38 23.025 2.296 -6.344 1.00 0.00 C ATOM 552 O SER A 38 22.422 1.736 -5.437 1.00 0.00 O ATOM 553 CB SER A 38 25.498 2.740 -6.339 1.00 0.00 C ATOM 554 OG SER A 38 26.503 3.712 -6.130 1.00 0.00 O ATOM 0 H SER A 38 24.043 2.932 -3.989 1.00 0.00 H new ATOM 0 HA SER A 38 23.967 4.194 -6.676 1.00 0.00 H new ATOM 0 HB2 SER A 38 25.682 1.877 -5.699 1.00 0.00 H new ATOM 0 HB3 SER A 38 25.536 2.387 -7.369 1.00 0.00 H new ATOM 0 HG SER A 38 27.381 3.322 -6.324 1.00 0.00 H new ATOM 560 N ALA A 39 22.771 2.039 -7.635 1.00 0.00 N ATOM 561 CA ALA A 39 21.721 1.140 -8.032 1.00 0.00 C ATOM 562 C ALA A 39 22.063 -0.299 -7.641 1.00 0.00 C ATOM 563 O ALA A 39 23.210 -0.730 -7.782 1.00 0.00 O ATOM 564 CB ALA A 39 21.474 1.245 -9.524 1.00 0.00 C ATOM 0 H ALA A 39 23.290 2.451 -8.411 1.00 0.00 H new ATOM 0 HA ALA A 39 20.808 1.424 -7.509 1.00 0.00 H new ATOM 0 HB1 ALA A 39 20.677 0.559 -9.810 1.00 0.00 H new ATOM 0 HB2 ALA A 39 21.182 2.265 -9.774 1.00 0.00 H new ATOM 0 HB3 ALA A 39 22.386 0.987 -10.063 1.00 0.00 H new ATOM 570 N GLY A 40 21.085 -1.019 -7.133 1.00 0.00 N ATOM 571 CA GLY A 40 21.298 -2.389 -6.721 1.00 0.00 C ATOM 572 C GLY A 40 21.454 -2.533 -5.214 1.00 0.00 C ATOM 573 O GLY A 40 21.384 -3.634 -4.671 1.00 0.00 O ATOM 0 H GLY A 40 20.134 -0.677 -6.996 1.00 0.00 H new ATOM 0 HA2 GLY A 40 20.459 -2.999 -7.055 1.00 0.00 H new ATOM 0 HA3 GLY A 40 22.190 -2.777 -7.213 1.00 0.00 H new ATOM 577 N ASP A 41 21.681 -1.411 -4.550 1.00 0.00 N ATOM 578 CA ASP A 41 21.801 -1.408 -3.095 1.00 0.00 C ATOM 579 C ASP A 41 20.452 -1.723 -2.475 1.00 0.00 C ATOM 580 O ASP A 41 19.413 -1.291 -2.980 1.00 0.00 O ATOM 581 CB ASP A 41 22.302 -0.040 -2.608 1.00 0.00 C ATOM 582 CG ASP A 41 23.045 -0.118 -1.300 1.00 0.00 C ATOM 583 OD1 ASP A 41 22.399 -0.192 -0.230 1.00 0.00 O ATOM 584 OD2 ASP A 41 24.300 -0.120 -1.339 1.00 0.00 O ATOM 0 H ASP A 41 21.786 -0.496 -4.988 1.00 0.00 H new ATOM 0 HA ASP A 41 22.521 -2.168 -2.792 1.00 0.00 H new ATOM 0 HB2 ASP A 41 22.955 0.392 -3.366 1.00 0.00 H new ATOM 0 HB3 ASP A 41 21.452 0.634 -2.498 1.00 0.00 H new ATOM 589 N GLU A 42 20.467 -2.481 -1.398 1.00 0.00 N ATOM 590 CA GLU A 42 19.245 -2.890 -0.722 1.00 0.00 C ATOM 591 C GLU A 42 19.238 -2.343 0.694 1.00 0.00 C ATOM 592 O GLU A 42 20.281 -2.215 1.328 1.00 0.00 O ATOM 593 CB GLU A 42 19.098 -4.415 -0.723 1.00 0.00 C ATOM 594 CG GLU A 42 19.048 -5.000 -2.118 1.00 0.00 C ATOM 595 CD GLU A 42 18.772 -6.491 -2.121 1.00 0.00 C ATOM 596 OE1 GLU A 42 19.701 -7.283 -1.842 1.00 0.00 O ATOM 597 OE2 GLU A 42 17.617 -6.884 -2.413 1.00 0.00 O ATOM 0 H GLU A 42 21.321 -2.832 -0.965 1.00 0.00 H new ATOM 0 HA GLU A 42 18.391 -2.481 -1.262 1.00 0.00 H new ATOM 0 HB2 GLU A 42 19.933 -4.856 -0.179 1.00 0.00 H new ATOM 0 HB3 GLU A 42 18.189 -4.688 -0.187 1.00 0.00 H new ATOM 0 HG2 GLU A 42 18.274 -4.491 -2.693 1.00 0.00 H new ATOM 0 HG3 GLU A 42 19.996 -4.810 -2.621 1.00 0.00 H new ATOM 604 N GLY A 43 18.055 -2.038 1.195 1.00 0.00 N ATOM 605 CA GLY A 43 17.950 -1.449 2.512 1.00 0.00 C ATOM 606 C GLY A 43 16.574 -1.636 3.107 1.00 0.00 C ATOM 607 O GLY A 43 15.743 -2.319 2.520 1.00 0.00 O ATOM 0 H GLY A 43 17.167 -2.187 0.716 1.00 0.00 H new ATOM 0 HA2 GLY A 43 18.694 -1.898 3.170 1.00 0.00 H new ATOM 0 HA3 GLY A 43 18.178 -0.385 2.452 1.00 0.00 H new ATOM 611 N GLU A 44 16.318 -0.994 4.232 1.00 0.00 N ATOM 612 CA GLU A 44 15.034 -1.148 4.901 1.00 0.00 C ATOM 613 C GLU A 44 14.400 0.233 5.117 1.00 0.00 C ATOM 614 O GLU A 44 15.105 1.207 5.376 1.00 0.00 O ATOM 615 CB GLU A 44 15.222 -1.867 6.241 1.00 0.00 C ATOM 616 CG GLU A 44 13.929 -2.417 6.821 1.00 0.00 C ATOM 617 CD GLU A 44 14.151 -3.213 8.087 1.00 0.00 C ATOM 618 OE1 GLU A 44 14.728 -4.312 8.011 1.00 0.00 O ATOM 619 OE2 GLU A 44 13.748 -2.738 9.165 1.00 0.00 O ATOM 0 H GLU A 44 16.972 -0.367 4.700 1.00 0.00 H new ATOM 0 HA GLU A 44 14.371 -1.749 4.278 1.00 0.00 H new ATOM 0 HB2 GLU A 44 15.929 -2.686 6.109 1.00 0.00 H new ATOM 0 HB3 GLU A 44 15.666 -1.175 6.956 1.00 0.00 H new ATOM 0 HG2 GLU A 44 13.249 -1.591 7.030 1.00 0.00 H new ATOM 0 HG3 GLU A 44 13.443 -3.050 6.079 1.00 0.00 H new ATOM 626 N PHE A 45 13.086 0.301 5.004 1.00 0.00 N ATOM 627 CA PHE A 45 12.365 1.569 5.086 1.00 0.00 C ATOM 628 C PHE A 45 12.047 1.906 6.533 1.00 0.00 C ATOM 629 O PHE A 45 11.330 1.161 7.209 1.00 0.00 O ATOM 630 CB PHE A 45 11.088 1.496 4.247 1.00 0.00 C ATOM 631 CG PHE A 45 10.119 2.626 4.501 1.00 0.00 C ATOM 632 CD1 PHE A 45 10.386 3.907 4.055 1.00 0.00 C ATOM 633 CD2 PHE A 45 8.935 2.394 5.172 1.00 0.00 C ATOM 634 CE1 PHE A 45 9.493 4.932 4.283 1.00 0.00 C ATOM 635 CE2 PHE A 45 8.036 3.422 5.400 1.00 0.00 C ATOM 636 CZ PHE A 45 8.319 4.688 4.958 1.00 0.00 C ATOM 0 H PHE A 45 12.488 -0.511 4.854 1.00 0.00 H new ATOM 0 HA PHE A 45 12.996 2.364 4.688 1.00 0.00 H new ATOM 0 HB2 PHE A 45 11.359 1.494 3.191 1.00 0.00 H new ATOM 0 HB3 PHE A 45 10.587 0.549 4.449 1.00 0.00 H new ATOM 0 HD1 PHE A 45 11.304 4.107 3.522 1.00 0.00 H new ATOM 0 HD2 PHE A 45 8.707 1.398 5.523 1.00 0.00 H new ATOM 0 HE1 PHE A 45 9.715 5.929 3.931 1.00 0.00 H new ATOM 0 HE2 PHE A 45 7.113 3.226 5.925 1.00 0.00 H new ATOM 0 HZ PHE A 45 7.622 5.493 5.139 1.00 0.00 H new ATOM 646 N ARG A 46 12.579 3.022 7.020 1.00 0.00 N ATOM 647 CA ARG A 46 12.379 3.437 8.408 1.00 0.00 C ATOM 648 C ARG A 46 11.082 4.216 8.573 1.00 0.00 C ATOM 649 O ARG A 46 10.228 3.840 9.374 1.00 0.00 O ATOM 650 CB ARG A 46 13.555 4.277 8.884 1.00 0.00 C ATOM 651 CG ARG A 46 14.830 3.480 9.028 1.00 0.00 C ATOM 652 CD ARG A 46 14.699 2.444 10.137 1.00 0.00 C ATOM 653 NE ARG A 46 15.667 1.364 9.997 1.00 0.00 N ATOM 654 CZ ARG A 46 15.303 0.097 9.825 1.00 0.00 C ATOM 655 NH1 ARG A 46 14.014 -0.231 9.786 1.00 0.00 N ATOM 656 NH2 ARG A 46 16.210 -0.849 9.691 1.00 0.00 N ATOM 0 H ARG A 46 13.156 3.660 6.472 1.00 0.00 H new ATOM 0 HA ARG A 46 12.313 2.536 9.018 1.00 0.00 H new ATOM 0 HB2 ARG A 46 13.720 5.092 8.180 1.00 0.00 H new ATOM 0 HB3 ARG A 46 13.306 4.730 9.844 1.00 0.00 H new ATOM 0 HG2 ARG A 46 15.062 2.983 8.086 1.00 0.00 H new ATOM 0 HG3 ARG A 46 15.661 4.151 9.247 1.00 0.00 H new ATOM 0 HD2 ARG A 46 14.836 2.929 11.103 1.00 0.00 H new ATOM 0 HD3 ARG A 46 13.691 2.030 10.128 1.00 0.00 H new ATOM 0 HE ARG A 46 16.661 1.589 10.032 1.00 0.00 H new ATOM 0 HH11 ARG A 46 13.301 0.491 9.888 1.00 0.00 H new ATOM 0 HH12 ARG A 46 13.739 -1.204 9.654 1.00 0.00 H new ATOM 0 HH21 ARG A 46 17.202 -0.612 9.719 1.00 0.00 H new ATOM 0 HH22 ARG A 46 15.920 -1.818 9.560 1.00 0.00 H new ATOM 670 N GLN A 47 10.941 5.281 7.802 1.00 0.00 N ATOM 671 CA GLN A 47 9.810 6.182 7.964 1.00 0.00 C ATOM 672 C GLN A 47 9.852 7.305 6.910 1.00 0.00 C ATOM 673 O GLN A 47 10.837 7.445 6.184 1.00 0.00 O ATOM 674 CB GLN A 47 9.777 6.790 9.385 1.00 0.00 C ATOM 675 CG GLN A 47 11.037 7.558 9.778 1.00 0.00 C ATOM 676 CD GLN A 47 11.035 9.013 9.337 1.00 0.00 C ATOM 677 OE1 GLN A 47 12.064 9.572 8.998 1.00 0.00 O ATOM 678 NE2 GLN A 47 9.880 9.651 9.403 1.00 0.00 N ATOM 0 H GLN A 47 11.591 5.543 7.061 1.00 0.00 H new ATOM 0 HA GLN A 47 8.901 5.598 7.820 1.00 0.00 H new ATOM 0 HB2 GLN A 47 8.921 7.461 9.459 1.00 0.00 H new ATOM 0 HB3 GLN A 47 9.617 5.988 10.105 1.00 0.00 H new ATOM 0 HG2 GLN A 47 11.152 7.517 10.861 1.00 0.00 H new ATOM 0 HG3 GLN A 47 11.904 7.059 9.346 1.00 0.00 H new ATOM 0 HE21 GLN A 47 9.038 9.153 9.691 1.00 0.00 H new ATOM 0 HE22 GLN A 47 9.830 10.642 9.166 1.00 0.00 H new ATOM 687 N SER A 48 8.784 8.060 6.847 1.00 0.00 N ATOM 688 CA SER A 48 8.660 9.162 5.918 1.00 0.00 C ATOM 689 C SER A 48 7.951 10.319 6.602 1.00 0.00 C ATOM 690 O SER A 48 7.476 10.168 7.724 1.00 0.00 O ATOM 691 CB SER A 48 7.903 8.703 4.660 1.00 0.00 C ATOM 692 OG SER A 48 6.714 8.008 4.996 1.00 0.00 O ATOM 0 H SER A 48 7.967 7.928 7.443 1.00 0.00 H new ATOM 0 HA SER A 48 9.648 9.500 5.607 1.00 0.00 H new ATOM 0 HB2 SER A 48 7.658 9.569 4.045 1.00 0.00 H new ATOM 0 HB3 SER A 48 8.546 8.058 4.062 1.00 0.00 H new ATOM 0 HG SER A 48 6.254 7.731 4.176 1.00 0.00 H new ATOM 749 N PRO A 53 8.548 14.166 -0.805 1.00 0.00 N ATOM 750 CA PRO A 53 9.470 13.357 -1.608 1.00 0.00 C ATOM 751 C PRO A 53 10.602 12.709 -0.815 1.00 0.00 C ATOM 752 O PRO A 53 10.882 11.529 -1.013 1.00 0.00 O ATOM 753 CB PRO A 53 10.046 14.353 -2.628 1.00 0.00 C ATOM 754 CG PRO A 53 9.111 15.521 -2.633 1.00 0.00 C ATOM 755 CD PRO A 53 8.405 15.538 -1.317 1.00 0.00 C ATOM 0 HA PRO A 53 8.939 12.513 -2.048 1.00 0.00 H new ATOM 0 HB2 PRO A 53 11.054 14.660 -2.348 1.00 0.00 H new ATOM 0 HB3 PRO A 53 10.114 13.903 -3.618 1.00 0.00 H new ATOM 0 HG2 PRO A 53 9.660 16.450 -2.786 1.00 0.00 H new ATOM 0 HG3 PRO A 53 8.395 15.435 -3.451 1.00 0.00 H new ATOM 0 HD2 PRO A 53 8.850 16.264 -0.637 1.00 0.00 H new ATOM 0 HD3 PRO A 53 7.356 15.811 -1.433 1.00 0.00 H new ATOM 763 N PRO A 54 11.303 13.449 0.098 1.00 0.00 N ATOM 764 CA PRO A 54 12.377 12.852 0.908 1.00 0.00 C ATOM 765 C PRO A 54 11.885 11.744 1.825 1.00 0.00 C ATOM 766 O PRO A 54 10.901 11.904 2.567 1.00 0.00 O ATOM 767 CB PRO A 54 12.917 14.035 1.720 1.00 0.00 C ATOM 768 CG PRO A 54 11.830 15.045 1.719 1.00 0.00 C ATOM 769 CD PRO A 54 11.140 14.881 0.380 1.00 0.00 C ATOM 0 HA PRO A 54 13.129 12.371 0.283 1.00 0.00 H new ATOM 0 HB2 PRO A 54 13.170 13.731 2.736 1.00 0.00 H new ATOM 0 HB3 PRO A 54 13.826 14.436 1.272 1.00 0.00 H new ATOM 0 HG2 PRO A 54 11.136 14.878 2.543 1.00 0.00 H new ATOM 0 HG3 PRO A 54 12.228 16.053 1.836 1.00 0.00 H new ATOM 0 HD2 PRO A 54 10.089 15.165 0.430 1.00 0.00 H new ATOM 0 HD3 PRO A 54 11.601 15.499 -0.390 1.00 0.00 H new ATOM 777 N VAL A 55 12.582 10.629 1.782 1.00 0.00 N ATOM 778 CA VAL A 55 12.228 9.460 2.576 1.00 0.00 C ATOM 779 C VAL A 55 13.470 8.958 3.313 1.00 0.00 C ATOM 780 O VAL A 55 14.569 8.943 2.743 1.00 0.00 O ATOM 781 CB VAL A 55 11.629 8.326 1.705 1.00 0.00 C ATOM 782 CG1 VAL A 55 12.544 7.966 0.545 1.00 0.00 C ATOM 783 CG2 VAL A 55 11.340 7.093 2.543 1.00 0.00 C ATOM 0 H VAL A 55 13.409 10.502 1.199 1.00 0.00 H new ATOM 0 HA VAL A 55 11.461 9.755 3.292 1.00 0.00 H new ATOM 0 HB VAL A 55 10.691 8.699 1.293 1.00 0.00 H new ATOM 0 HG11 VAL A 55 12.090 7.168 -0.042 1.00 0.00 H new ATOM 0 HG12 VAL A 55 12.692 8.842 -0.087 1.00 0.00 H new ATOM 0 HG13 VAL A 55 13.506 7.630 0.931 1.00 0.00 H new ATOM 0 HG21 VAL A 55 10.920 6.312 1.909 1.00 0.00 H new ATOM 0 HG22 VAL A 55 12.265 6.735 2.995 1.00 0.00 H new ATOM 0 HG23 VAL A 55 10.627 7.345 3.328 1.00 0.00 H new ATOM 793 N GLN A 56 13.307 8.547 4.561 1.00 0.00 N ATOM 794 CA GLN A 56 14.427 8.114 5.345 1.00 0.00 C ATOM 795 C GLN A 56 14.572 6.600 5.278 1.00 0.00 C ATOM 796 O GLN A 56 13.760 5.864 5.840 1.00 0.00 O ATOM 797 CB GLN A 56 14.291 8.576 6.805 1.00 0.00 C ATOM 798 CG GLN A 56 15.504 8.232 7.661 1.00 0.00 C ATOM 799 CD GLN A 56 16.784 8.821 7.093 1.00 0.00 C ATOM 800 OE1 GLN A 56 17.476 8.170 6.304 1.00 0.00 O ATOM 801 NE2 GLN A 56 17.120 10.032 7.501 1.00 0.00 N ATOM 0 H GLN A 56 12.408 8.508 5.042 1.00 0.00 H new ATOM 0 HA GLN A 56 15.326 8.569 4.928 1.00 0.00 H new ATOM 0 HB2 GLN A 56 14.135 9.655 6.825 1.00 0.00 H new ATOM 0 HB3 GLN A 56 13.404 8.118 7.243 1.00 0.00 H new ATOM 0 HG2 GLN A 56 15.351 8.605 8.674 1.00 0.00 H new ATOM 0 HG3 GLN A 56 15.603 7.149 7.732 1.00 0.00 H new ATOM 0 HE21 GLN A 56 16.519 10.535 8.154 1.00 0.00 H new ATOM 0 HE22 GLN A 56 17.980 10.464 7.163 1.00 0.00 H new ATOM 810 N VAL A 57 15.609 6.142 4.573 1.00 0.00 N ATOM 811 CA VAL A 57 15.828 4.734 4.345 1.00 0.00 C ATOM 812 C VAL A 57 17.223 4.350 4.833 1.00 0.00 C ATOM 813 O VAL A 57 18.188 5.090 4.630 1.00 0.00 O ATOM 814 CB VAL A 57 15.707 4.388 2.843 1.00 0.00 C ATOM 815 CG1 VAL A 57 16.097 2.940 2.580 1.00 0.00 C ATOM 816 CG2 VAL A 57 14.281 4.642 2.367 1.00 0.00 C ATOM 0 H VAL A 57 16.313 6.746 4.149 1.00 0.00 H new ATOM 0 HA VAL A 57 15.068 4.178 4.894 1.00 0.00 H new ATOM 0 HB VAL A 57 16.393 5.028 2.288 1.00 0.00 H new ATOM 0 HG11 VAL A 57 16.002 2.725 1.516 1.00 0.00 H new ATOM 0 HG12 VAL A 57 17.129 2.779 2.892 1.00 0.00 H new ATOM 0 HG13 VAL A 57 15.440 2.278 3.144 1.00 0.00 H new ATOM 0 HG21 VAL A 57 14.202 4.396 1.308 1.00 0.00 H new ATOM 0 HG22 VAL A 57 13.591 4.019 2.936 1.00 0.00 H new ATOM 0 HG23 VAL A 57 14.029 5.692 2.516 1.00 0.00 H new ATOM 826 N PHE A 58 17.328 3.199 5.486 1.00 0.00 N ATOM 827 CA PHE A 58 18.612 2.696 5.919 1.00 0.00 C ATOM 828 C PHE A 58 19.092 1.678 4.896 1.00 0.00 C ATOM 829 O PHE A 58 18.412 0.701 4.614 1.00 0.00 O ATOM 830 CB PHE A 58 18.513 2.046 7.314 1.00 0.00 C ATOM 831 CG PHE A 58 19.860 1.729 7.919 1.00 0.00 C ATOM 832 CD1 PHE A 58 20.512 0.539 7.599 1.00 0.00 C ATOM 833 CD2 PHE A 58 20.466 2.602 8.813 1.00 0.00 C ATOM 834 CE1 PHE A 58 21.742 0.242 8.158 1.00 0.00 C ATOM 835 CE2 PHE A 58 21.683 2.299 9.366 1.00 0.00 C ATOM 836 CZ PHE A 58 22.330 1.121 9.045 1.00 0.00 C ATOM 0 H PHE A 58 16.536 2.602 5.724 1.00 0.00 H new ATOM 0 HA PHE A 58 19.320 3.521 5.994 1.00 0.00 H new ATOM 0 HB2 PHE A 58 17.970 2.715 7.982 1.00 0.00 H new ATOM 0 HB3 PHE A 58 17.930 1.128 7.240 1.00 0.00 H new ATOM 0 HD1 PHE A 58 20.054 -0.155 6.910 1.00 0.00 H new ATOM 0 HD2 PHE A 58 19.974 3.527 9.075 1.00 0.00 H new ATOM 0 HE1 PHE A 58 22.243 -0.679 7.900 1.00 0.00 H new ATOM 0 HE2 PHE A 58 22.141 2.988 10.060 1.00 0.00 H new ATOM 0 HZ PHE A 58 23.289 0.890 9.485 1.00 0.00 H new ATOM 846 N TRP A 59 20.260 1.907 4.348 1.00 0.00 N ATOM 847 CA TRP A 59 20.783 1.045 3.308 1.00 0.00 C ATOM 848 C TRP A 59 21.698 -0.003 3.924 1.00 0.00 C ATOM 849 O TRP A 59 22.779 0.327 4.428 1.00 0.00 O ATOM 850 CB TRP A 59 21.480 1.879 2.227 1.00 0.00 C ATOM 851 CG TRP A 59 20.510 2.751 1.501 1.00 0.00 C ATOM 852 CD1 TRP A 59 20.318 4.097 1.667 1.00 0.00 C ATOM 853 CD2 TRP A 59 19.568 2.329 0.525 1.00 0.00 C ATOM 854 NE1 TRP A 59 19.336 4.528 0.816 1.00 0.00 N ATOM 855 CE2 TRP A 59 18.859 3.469 0.117 1.00 0.00 C ATOM 856 CE3 TRP A 59 19.253 1.107 -0.064 1.00 0.00 C ATOM 857 CZ2 TRP A 59 17.851 3.423 -0.839 1.00 0.00 C ATOM 858 CZ3 TRP A 59 18.253 1.055 -1.015 1.00 0.00 C ATOM 859 CH2 TRP A 59 17.559 2.205 -1.388 1.00 0.00 C ATOM 0 H TRP A 59 20.870 2.684 4.603 1.00 0.00 H new ATOM 0 HA TRP A 59 19.966 0.516 2.817 1.00 0.00 H new ATOM 0 HB2 TRP A 59 22.254 2.495 2.684 1.00 0.00 H new ATOM 0 HB3 TRP A 59 21.977 1.216 1.518 1.00 0.00 H new ATOM 0 HD1 TRP A 59 20.858 4.722 2.362 1.00 0.00 H new ATOM 0 HE1 TRP A 59 19.015 5.492 0.723 1.00 0.00 H new ATOM 0 HE3 TRP A 59 19.784 0.211 0.220 1.00 0.00 H new ATOM 0 HZ2 TRP A 59 17.319 4.315 -1.137 1.00 0.00 H new ATOM 0 HZ3 TRP A 59 18.005 0.110 -1.476 1.00 0.00 H new ATOM 0 HH2 TRP A 59 16.774 2.133 -2.126 1.00 0.00 H new ATOM 870 N GLU A 60 21.260 -1.246 3.861 1.00 0.00 N ATOM 871 CA GLU A 60 21.887 -2.329 4.583 1.00 0.00 C ATOM 872 C GLU A 60 23.190 -2.765 3.908 1.00 0.00 C ATOM 873 O GLU A 60 24.018 -3.423 4.527 1.00 0.00 O ATOM 874 CB GLU A 60 20.927 -3.506 4.678 1.00 0.00 C ATOM 875 CG GLU A 60 19.622 -3.171 5.417 1.00 0.00 C ATOM 876 CD GLU A 60 18.663 -4.318 5.448 1.00 0.00 C ATOM 877 OE1 GLU A 60 18.796 -5.201 6.329 1.00 0.00 O ATOM 878 OE2 GLU A 60 17.767 -4.357 4.605 1.00 0.00 O ATOM 0 H GLU A 60 20.455 -1.531 3.304 1.00 0.00 H new ATOM 0 HA GLU A 60 22.131 -1.977 5.585 1.00 0.00 H new ATOM 0 HB2 GLU A 60 20.688 -3.852 3.673 1.00 0.00 H new ATOM 0 HB3 GLU A 60 21.424 -4.330 5.189 1.00 0.00 H new ATOM 0 HG2 GLU A 60 19.855 -2.870 6.438 1.00 0.00 H new ATOM 0 HG3 GLU A 60 19.145 -2.318 4.935 1.00 0.00 H new ATOM 885 N SER A 61 23.351 -2.382 2.649 1.00 0.00 N ATOM 886 CA SER A 61 24.522 -2.753 1.885 1.00 0.00 C ATOM 887 C SER A 61 25.697 -1.835 2.253 1.00 0.00 C ATOM 888 O SER A 61 26.855 -2.228 2.146 1.00 0.00 O ATOM 889 CB SER A 61 24.244 -2.690 0.384 1.00 0.00 C ATOM 890 OG SER A 61 25.334 -3.174 -0.372 1.00 0.00 O ATOM 0 H SER A 61 22.678 -1.811 2.137 1.00 0.00 H new ATOM 0 HA SER A 61 24.782 -3.782 2.132 1.00 0.00 H new ATOM 0 HB2 SER A 61 23.354 -3.276 0.154 1.00 0.00 H new ATOM 0 HB3 SER A 61 24.031 -1.660 0.097 1.00 0.00 H new ATOM 0 HG SER A 61 25.120 -3.120 -1.327 1.00 0.00 H new ATOM 896 N THR A 62 25.382 -0.628 2.702 1.00 0.00 N ATOM 897 CA THR A 62 26.410 0.323 3.112 1.00 0.00 C ATOM 898 C THR A 62 26.480 0.445 4.633 1.00 0.00 C ATOM 899 O THR A 62 27.565 0.380 5.232 1.00 0.00 O ATOM 900 CB THR A 62 26.132 1.723 2.540 1.00 0.00 C ATOM 901 OG1 THR A 62 24.723 1.983 2.568 1.00 0.00 O ATOM 902 CG2 THR A 62 26.649 1.839 1.118 1.00 0.00 C ATOM 0 H THR A 62 24.426 -0.283 2.792 1.00 0.00 H new ATOM 0 HA THR A 62 27.355 -0.058 2.726 1.00 0.00 H new ATOM 0 HB THR A 62 26.652 2.458 3.154 1.00 0.00 H new ATOM 0 HG1 THR A 62 24.548 2.876 2.205 1.00 0.00 H new ATOM 0 HG21 THR A 62 26.441 2.838 0.735 1.00 0.00 H new ATOM 0 HG22 THR A 62 27.725 1.663 1.106 1.00 0.00 H new ATOM 0 HG23 THR A 62 26.154 1.099 0.489 1.00 0.00 H new ATOM 910 N GLY A 63 25.323 0.642 5.250 1.00 0.00 N ATOM 911 CA GLY A 63 25.271 0.906 6.677 1.00 0.00 C ATOM 912 C GLY A 63 24.948 2.354 6.946 1.00 0.00 C ATOM 913 O GLY A 63 25.155 2.858 8.051 1.00 0.00 O ATOM 0 H GLY A 63 24.415 0.624 4.786 1.00 0.00 H new ATOM 0 HA2 GLY A 63 24.518 0.269 7.141 1.00 0.00 H new ATOM 0 HA3 GLY A 63 26.228 0.652 7.133 1.00 0.00 H new ATOM 917 N ARG A 64 24.449 3.037 5.925 1.00 0.00 N ATOM 918 CA ARG A 64 24.128 4.465 6.027 1.00 0.00 C ATOM 919 C ARG A 64 22.629 4.684 5.898 1.00 0.00 C ATOM 920 O ARG A 64 21.968 4.016 5.098 1.00 0.00 O ATOM 921 CB ARG A 64 24.838 5.225 4.905 1.00 0.00 C ATOM 922 CG ARG A 64 26.364 5.121 4.941 1.00 0.00 C ATOM 923 CD ARG A 64 26.985 6.254 5.733 1.00 0.00 C ATOM 924 NE ARG A 64 26.809 7.546 5.057 1.00 0.00 N ATOM 925 CZ ARG A 64 26.493 8.664 5.692 1.00 0.00 C ATOM 926 NH1 ARG A 64 26.320 8.698 7.007 1.00 0.00 N ATOM 927 NH2 ARG A 64 26.355 9.795 4.980 1.00 0.00 N ATOM 0 H ARG A 64 24.255 2.629 5.011 1.00 0.00 H new ATOM 0 HA ARG A 64 24.460 4.829 6.999 1.00 0.00 H new ATOM 0 HB2 ARG A 64 24.483 4.849 3.946 1.00 0.00 H new ATOM 0 HB3 ARG A 64 24.556 6.276 4.959 1.00 0.00 H new ATOM 0 HG2 ARG A 64 26.653 4.167 5.382 1.00 0.00 H new ATOM 0 HG3 ARG A 64 26.754 5.132 3.923 1.00 0.00 H new ATOM 0 HD2 ARG A 64 26.533 6.297 6.724 1.00 0.00 H new ATOM 0 HD3 ARG A 64 28.048 6.059 5.876 1.00 0.00 H new ATOM 0 HE ARG A 64 26.937 7.584 4.046 1.00 0.00 H new ATOM 0 HH11 ARG A 64 26.430 7.847 7.558 1.00 0.00 H new ATOM 0 HH12 ARG A 64 26.077 9.575 7.467 1.00 0.00 H new ATOM 0 HH21 ARG A 64 26.493 9.782 3.970 1.00 0.00 H new ATOM 0 HH22 ARG A 64 26.112 10.667 5.450 1.00 0.00 H new ATOM 941 N THR A 65 22.084 5.586 6.694 1.00 0.00 N ATOM 942 CA THR A 65 20.744 6.088 6.464 1.00 0.00 C ATOM 943 C THR A 65 20.814 7.300 5.546 1.00 0.00 C ATOM 944 O THR A 65 21.691 8.150 5.686 1.00 0.00 O ATOM 945 CB THR A 65 20.055 6.479 7.786 1.00 0.00 C ATOM 946 OG1 THR A 65 20.947 6.231 8.891 1.00 0.00 O ATOM 947 CG2 THR A 65 18.764 5.708 7.986 1.00 0.00 C ATOM 0 H THR A 65 22.551 5.986 7.508 1.00 0.00 H new ATOM 0 HA THR A 65 20.155 5.297 5.999 1.00 0.00 H new ATOM 0 HB THR A 65 19.811 7.540 7.740 1.00 0.00 H new ATOM 0 HG1 THR A 65 20.997 5.267 9.061 1.00 0.00 H new ATOM 0 HG21 THR A 65 18.303 6.007 8.927 1.00 0.00 H new ATOM 0 HG22 THR A 65 18.081 5.922 7.164 1.00 0.00 H new ATOM 0 HG23 THR A 65 18.978 4.640 8.011 1.00 0.00 H new ATOM 955 N TYR A 66 19.872 7.380 4.619 1.00 0.00 N ATOM 956 CA TYR A 66 19.892 8.436 3.624 1.00 0.00 C ATOM 957 C TYR A 66 18.479 8.757 3.151 1.00 0.00 C ATOM 958 O TYR A 66 17.612 7.878 3.113 1.00 0.00 O ATOM 959 CB TYR A 66 20.782 8.032 2.449 1.00 0.00 C ATOM 960 CG TYR A 66 21.030 9.152 1.455 1.00 0.00 C ATOM 961 CD1 TYR A 66 21.937 10.167 1.751 1.00 0.00 C ATOM 962 CD2 TYR A 66 20.372 9.184 0.239 1.00 0.00 C ATOM 963 CE1 TYR A 66 22.162 11.195 0.853 1.00 0.00 C ATOM 964 CE2 TYR A 66 20.592 10.205 -0.672 1.00 0.00 C ATOM 965 CZ TYR A 66 21.480 11.211 -0.357 1.00 0.00 C ATOM 966 OH TYR A 66 21.708 12.238 -1.259 1.00 0.00 O ATOM 0 H TYR A 66 19.090 6.730 4.536 1.00 0.00 H new ATOM 0 HA TYR A 66 20.305 9.337 4.078 1.00 0.00 H new ATOM 0 HB2 TYR A 66 21.740 7.682 2.834 1.00 0.00 H new ATOM 0 HB3 TYR A 66 20.322 7.192 1.929 1.00 0.00 H new ATOM 0 HD1 TYR A 66 22.470 10.151 2.690 1.00 0.00 H new ATOM 0 HD2 TYR A 66 19.673 8.398 -0.005 1.00 0.00 H new ATOM 0 HE1 TYR A 66 22.864 11.981 1.091 1.00 0.00 H new ATOM 0 HE2 TYR A 66 20.073 10.212 -1.619 1.00 0.00 H new ATOM 0 HH TYR A 66 21.051 12.188 -1.984 1.00 0.00 H new ATOM 976 N TRP A 67 18.247 10.018 2.793 1.00 0.00 N ATOM 977 CA TRP A 67 16.952 10.453 2.309 1.00 0.00 C ATOM 978 C TRP A 67 16.916 10.374 0.801 1.00 0.00 C ATOM 979 O TRP A 67 17.658 11.073 0.101 1.00 0.00 O ATOM 980 CB TRP A 67 16.647 11.887 2.752 1.00 0.00 C ATOM 981 CG TRP A 67 17.791 12.557 3.439 1.00 0.00 C ATOM 982 CD1 TRP A 67 18.033 12.586 4.782 1.00 0.00 C ATOM 983 CD2 TRP A 67 18.837 13.305 2.830 1.00 0.00 C ATOM 984 NE1 TRP A 67 19.166 13.308 5.046 1.00 0.00 N ATOM 985 CE2 TRP A 67 19.692 13.765 3.859 1.00 0.00 C ATOM 986 CE3 TRP A 67 19.168 13.644 1.504 1.00 0.00 C ATOM 987 CZ2 TRP A 67 20.821 14.528 3.623 1.00 0.00 C ATOM 988 CZ3 TRP A 67 20.292 14.402 1.276 1.00 0.00 C ATOM 989 CH2 TRP A 67 21.116 14.843 2.312 1.00 0.00 C ATOM 0 H TRP A 67 18.949 10.757 2.832 1.00 0.00 H new ATOM 0 HA TRP A 67 16.195 9.794 2.733 1.00 0.00 H new ATOM 0 HB2 TRP A 67 16.363 12.475 1.879 1.00 0.00 H new ATOM 0 HB3 TRP A 67 15.788 11.876 3.422 1.00 0.00 H new ATOM 0 HD1 TRP A 67 17.418 12.108 5.530 1.00 0.00 H new ATOM 0 HE1 TRP A 67 19.557 13.479 5.972 1.00 0.00 H new ATOM 0 HE3 TRP A 67 18.550 13.315 0.681 1.00 0.00 H new ATOM 0 HZ2 TRP A 67 21.449 14.865 4.435 1.00 0.00 H new ATOM 0 HZ3 TRP A 67 20.546 14.665 0.260 1.00 0.00 H new ATOM 0 HH2 TRP A 67 21.991 15.435 2.087 1.00 0.00 H new ATOM 1000 N VAL A 68 16.051 9.521 0.278 1.00 0.00 N ATOM 1001 CA VAL A 68 15.963 9.296 -1.172 1.00 0.00 C ATOM 1002 C VAL A 68 14.658 9.903 -1.695 1.00 0.00 C ATOM 1003 O VAL A 68 13.875 10.444 -0.917 1.00 0.00 O ATOM 1004 CB VAL A 68 16.009 7.774 -1.474 1.00 0.00 C ATOM 1005 CG1 VAL A 68 16.328 7.495 -2.929 1.00 0.00 C ATOM 1006 CG2 VAL A 68 17.028 7.083 -0.581 1.00 0.00 C ATOM 0 H VAL A 68 15.395 8.968 0.829 1.00 0.00 H new ATOM 0 HA VAL A 68 16.807 9.773 -1.670 1.00 0.00 H new ATOM 0 HB VAL A 68 15.016 7.375 -1.266 1.00 0.00 H new ATOM 0 HG11 VAL A 68 16.350 6.418 -3.097 1.00 0.00 H new ATOM 0 HG12 VAL A 68 15.563 7.945 -3.562 1.00 0.00 H new ATOM 0 HG13 VAL A 68 17.300 7.921 -3.176 1.00 0.00 H new ATOM 0 HG21 VAL A 68 17.046 6.017 -0.807 1.00 0.00 H new ATOM 0 HG22 VAL A 68 18.016 7.509 -0.759 1.00 0.00 H new ATOM 0 HG23 VAL A 68 16.754 7.228 0.464 1.00 0.00 H new ATOM 1016 N HIS A 69 14.453 9.856 -3.001 1.00 0.00 N ATOM 1017 CA HIS A 69 13.176 10.252 -3.579 1.00 0.00 C ATOM 1018 C HIS A 69 12.407 9.041 -4.075 1.00 0.00 C ATOM 1019 O HIS A 69 12.981 8.155 -4.693 1.00 0.00 O ATOM 1020 CB HIS A 69 13.391 11.239 -4.730 1.00 0.00 C ATOM 1021 CG HIS A 69 13.886 12.583 -4.266 1.00 0.00 C ATOM 1022 ND1 HIS A 69 13.182 13.752 -4.483 1.00 0.00 N ATOM 1023 CD2 HIS A 69 15.028 12.945 -3.651 1.00 0.00 C ATOM 1024 CE1 HIS A 69 13.867 14.758 -3.982 1.00 0.00 C ATOM 1025 NE2 HIS A 69 14.982 14.297 -3.476 1.00 0.00 N ATOM 0 H HIS A 69 15.150 9.549 -3.680 1.00 0.00 H new ATOM 0 HA HIS A 69 12.591 10.739 -2.798 1.00 0.00 H new ATOM 0 HB2 HIS A 69 14.108 10.817 -5.434 1.00 0.00 H new ATOM 0 HB3 HIS A 69 12.453 11.370 -5.270 1.00 0.00 H new ATOM 0 HD2 HIS A 69 15.831 12.287 -3.352 1.00 0.00 H new ATOM 0 HE1 HIS A 69 13.559 15.793 -3.988 1.00 0.00 H new ATOM 0 HE2 HIS A 69 15.702 14.859 -3.023 1.00 0.00 H new ATOM 1034 N TRP A 70 11.099 9.019 -3.792 1.00 0.00 N ATOM 1035 CA TRP A 70 10.245 7.862 -4.053 1.00 0.00 C ATOM 1036 C TRP A 70 10.303 7.384 -5.507 1.00 0.00 C ATOM 1037 O TRP A 70 10.244 6.191 -5.779 1.00 0.00 O ATOM 1038 CB TRP A 70 8.790 8.174 -3.723 1.00 0.00 C ATOM 1039 CG TRP A 70 8.555 8.602 -2.302 1.00 0.00 C ATOM 1040 CD1 TRP A 70 8.397 9.872 -1.854 1.00 0.00 C ATOM 1041 CD2 TRP A 70 8.425 7.746 -1.164 1.00 0.00 C ATOM 1042 NE1 TRP A 70 8.200 9.872 -0.496 1.00 0.00 N ATOM 1043 CE2 TRP A 70 8.206 8.578 -0.054 1.00 0.00 C ATOM 1044 CE3 TRP A 70 8.480 6.369 -0.974 1.00 0.00 C ATOM 1045 CZ2 TRP A 70 8.039 8.082 1.232 1.00 0.00 C ATOM 1046 CZ3 TRP A 70 8.312 5.870 0.309 1.00 0.00 C ATOM 1047 CH2 TRP A 70 8.088 6.730 1.398 1.00 0.00 C ATOM 0 H TRP A 70 10.605 9.807 -3.374 1.00 0.00 H new ATOM 0 HA TRP A 70 10.630 7.070 -3.411 1.00 0.00 H new ATOM 0 HB2 TRP A 70 8.440 8.962 -4.390 1.00 0.00 H new ATOM 0 HB3 TRP A 70 8.186 7.290 -3.928 1.00 0.00 H new ATOM 0 HD1 TRP A 70 8.422 10.755 -2.475 1.00 0.00 H new ATOM 0 HE1 TRP A 70 8.071 10.699 0.087 1.00 0.00 H new ATOM 0 HE3 TRP A 70 8.650 5.703 -1.807 1.00 0.00 H new ATOM 0 HZ2 TRP A 70 7.876 8.743 2.070 1.00 0.00 H new ATOM 0 HZ3 TRP A 70 8.354 4.804 0.474 1.00 0.00 H new ATOM 0 HH2 TRP A 70 7.952 6.312 2.384 1.00 0.00 H new ATOM 1058 N HIS A 71 10.433 8.318 -6.446 1.00 0.00 N ATOM 1059 CA HIS A 71 10.311 7.971 -7.856 1.00 0.00 C ATOM 1060 C HIS A 71 11.581 7.331 -8.422 1.00 0.00 C ATOM 1061 O HIS A 71 11.654 7.034 -9.610 1.00 0.00 O ATOM 1062 CB HIS A 71 9.882 9.187 -8.694 1.00 0.00 C ATOM 1063 CG HIS A 71 10.892 10.316 -8.762 1.00 0.00 C ATOM 1064 ND1 HIS A 71 10.711 11.426 -9.560 1.00 0.00 N ATOM 1065 CD2 HIS A 71 12.075 10.508 -8.126 1.00 0.00 C ATOM 1066 CE1 HIS A 71 11.740 12.241 -9.421 1.00 0.00 C ATOM 1067 NE2 HIS A 71 12.574 11.709 -8.562 1.00 0.00 N ATOM 0 H HIS A 71 10.619 9.303 -6.260 1.00 0.00 H new ATOM 0 HA HIS A 71 9.527 7.216 -7.921 1.00 0.00 H new ATOM 0 HB2 HIS A 71 9.668 8.851 -9.709 1.00 0.00 H new ATOM 0 HB3 HIS A 71 8.951 9.579 -8.285 1.00 0.00 H new ATOM 0 HD2 HIS A 71 12.536 9.842 -7.412 1.00 0.00 H new ATOM 0 HE1 HIS A 71 11.872 13.185 -9.929 1.00 0.00 H new ATOM 0 HE2 HIS A 71 13.457 12.123 -8.264 1.00 0.00 H new ATOM 1076 N MET A 72 12.591 7.119 -7.583 1.00 0.00 N ATOM 1077 CA MET A 72 13.812 6.452 -8.048 1.00 0.00 C ATOM 1078 C MET A 72 14.098 5.189 -7.234 1.00 0.00 C ATOM 1079 O MET A 72 15.221 4.663 -7.293 1.00 0.00 O ATOM 1080 CB MET A 72 14.991 7.419 -7.992 1.00 0.00 C ATOM 1081 CG MET A 72 15.373 7.870 -6.586 1.00 0.00 C ATOM 1082 SD MET A 72 16.612 9.180 -6.570 1.00 0.00 S ATOM 1083 CE MET A 72 17.928 8.404 -7.521 1.00 0.00 C ATOM 0 H MET A 72 12.595 7.390 -6.600 1.00 0.00 H new ATOM 0 HA MET A 72 13.663 6.145 -9.083 1.00 0.00 H new ATOM 0 HB2 MET A 72 15.856 6.944 -8.455 1.00 0.00 H new ATOM 0 HB3 MET A 72 14.752 8.299 -8.590 1.00 0.00 H new ATOM 0 HG2 MET A 72 14.479 8.218 -6.068 1.00 0.00 H new ATOM 0 HG3 MET A 72 15.752 7.014 -6.028 1.00 0.00 H new ATOM 0 HE1 MET A 72 18.832 9.010 -7.453 1.00 0.00 H new ATOM 0 HE2 MET A 72 18.127 7.409 -7.122 1.00 0.00 H new ATOM 0 HE3 MET A 72 17.623 8.322 -8.564 1.00 0.00 H new ATOM 1093 N LEU A 73 13.129 4.712 -6.476 1.00 0.00 N ATOM 1094 CA LEU A 73 13.305 3.482 -5.703 1.00 0.00 C ATOM 1095 C LEU A 73 12.322 2.413 -6.124 1.00 0.00 C ATOM 1096 O LEU A 73 11.211 2.702 -6.593 1.00 0.00 O ATOM 1097 CB LEU A 73 13.194 3.769 -4.186 1.00 0.00 C ATOM 1098 CG LEU A 73 11.930 4.511 -3.737 1.00 0.00 C ATOM 1099 CD1 LEU A 73 10.755 3.568 -3.548 1.00 0.00 C ATOM 1100 CD2 LEU A 73 12.220 5.273 -2.450 1.00 0.00 C ATOM 0 H LEU A 73 12.213 5.150 -6.374 1.00 0.00 H new ATOM 0 HA LEU A 73 14.306 3.103 -5.909 1.00 0.00 H new ATOM 0 HB2 LEU A 73 13.245 2.820 -3.652 1.00 0.00 H new ATOM 0 HB3 LEU A 73 14.063 4.353 -3.882 1.00 0.00 H new ATOM 0 HG LEU A 73 11.650 5.213 -4.522 1.00 0.00 H new ATOM 0 HD11 LEU A 73 9.881 4.136 -3.230 1.00 0.00 H new ATOM 0 HD12 LEU A 73 10.538 3.064 -4.490 1.00 0.00 H new ATOM 0 HD13 LEU A 73 11.002 2.826 -2.788 1.00 0.00 H new ATOM 0 HD21 LEU A 73 11.322 5.801 -2.130 1.00 0.00 H new ATOM 0 HD22 LEU A 73 12.525 4.572 -1.673 1.00 0.00 H new ATOM 0 HD23 LEU A 73 13.021 5.992 -2.625 1.00 0.00 H new ATOM 1112 N GLU A 74 12.741 1.160 -6.002 1.00 0.00 N ATOM 1113 CA GLU A 74 11.900 0.023 -6.272 1.00 0.00 C ATOM 1114 C GLU A 74 11.469 -0.638 -4.973 1.00 0.00 C ATOM 1115 O GLU A 74 12.261 -0.753 -4.024 1.00 0.00 O ATOM 1116 CB GLU A 74 12.603 -1.000 -7.156 1.00 0.00 C ATOM 1117 CG GLU A 74 11.830 -1.345 -8.421 1.00 0.00 C ATOM 1118 CD GLU A 74 10.528 -2.065 -8.138 1.00 0.00 C ATOM 1119 OE1 GLU A 74 9.618 -1.443 -7.553 1.00 0.00 O ATOM 1120 OE2 GLU A 74 10.401 -3.246 -8.520 1.00 0.00 O ATOM 0 H GLU A 74 13.686 0.912 -5.709 1.00 0.00 H new ATOM 0 HA GLU A 74 11.022 0.388 -6.805 1.00 0.00 H new ATOM 0 HB2 GLU A 74 13.584 -0.615 -7.433 1.00 0.00 H new ATOM 0 HB3 GLU A 74 12.769 -1.911 -6.582 1.00 0.00 H new ATOM 0 HG2 GLU A 74 11.620 -0.429 -8.974 1.00 0.00 H new ATOM 0 HG3 GLU A 74 12.452 -1.969 -9.062 1.00 0.00 H new ATOM 1127 N ILE A 75 10.236 -1.064 -4.912 1.00 0.00 N ATOM 1128 CA ILE A 75 9.678 -1.663 -3.727 1.00 0.00 C ATOM 1129 C ILE A 75 9.785 -3.183 -3.786 1.00 0.00 C ATOM 1130 O ILE A 75 9.278 -3.825 -4.730 1.00 0.00 O ATOM 1131 CB ILE A 75 8.212 -1.188 -3.507 1.00 0.00 C ATOM 1132 CG1 ILE A 75 7.530 -1.915 -2.338 1.00 0.00 C ATOM 1133 CG2 ILE A 75 7.422 -1.339 -4.792 1.00 0.00 C ATOM 1134 CD1 ILE A 75 6.795 -3.177 -2.732 1.00 0.00 C ATOM 0 H ILE A 75 9.582 -1.005 -5.692 1.00 0.00 H new ATOM 0 HA ILE A 75 10.258 -1.333 -2.865 1.00 0.00 H new ATOM 0 HB ILE A 75 8.240 -0.133 -3.233 1.00 0.00 H new ATOM 0 HG12 ILE A 75 8.284 -2.166 -1.592 1.00 0.00 H new ATOM 0 HG13 ILE A 75 6.826 -1.232 -1.862 1.00 0.00 H new ATOM 0 HG21 ILE A 75 6.397 -1.005 -4.630 1.00 0.00 H new ATOM 0 HG22 ILE A 75 7.881 -0.735 -5.575 1.00 0.00 H new ATOM 0 HG23 ILE A 75 7.419 -2.386 -5.096 1.00 0.00 H new ATOM 0 HD11 ILE A 75 6.344 -3.626 -1.847 1.00 0.00 H new ATOM 0 HD12 ILE A 75 6.015 -2.934 -3.454 1.00 0.00 H new ATOM 0 HD13 ILE A 75 7.496 -3.882 -3.179 1.00 0.00 H new ATOM 1146 N LEU A 76 10.495 -3.763 -2.827 1.00 0.00 N ATOM 1147 CA LEU A 76 10.662 -5.204 -2.742 1.00 0.00 C ATOM 1148 C LEU A 76 9.643 -5.787 -1.790 1.00 0.00 C ATOM 1149 O LEU A 76 8.583 -6.253 -2.207 1.00 0.00 O ATOM 1150 CB LEU A 76 12.072 -5.551 -2.267 1.00 0.00 C ATOM 1151 CG LEU A 76 13.210 -5.110 -3.185 1.00 0.00 C ATOM 1152 CD1 LEU A 76 14.554 -5.385 -2.536 1.00 0.00 C ATOM 1153 CD2 LEU A 76 13.116 -5.817 -4.518 1.00 0.00 C ATOM 0 H LEU A 76 10.970 -3.246 -2.087 1.00 0.00 H new ATOM 0 HA LEU A 76 10.512 -5.630 -3.734 1.00 0.00 H new ATOM 0 HB2 LEU A 76 12.226 -5.100 -1.287 1.00 0.00 H new ATOM 0 HB3 LEU A 76 12.135 -6.631 -2.135 1.00 0.00 H new ATOM 0 HG LEU A 76 13.120 -4.037 -3.353 1.00 0.00 H new ATOM 0 HD11 LEU A 76 15.353 -5.064 -3.204 1.00 0.00 H new ATOM 0 HD12 LEU A 76 14.624 -4.836 -1.597 1.00 0.00 H new ATOM 0 HD13 LEU A 76 14.652 -6.453 -2.340 1.00 0.00 H new ATOM 0 HD21 LEU A 76 13.934 -5.492 -5.161 1.00 0.00 H new ATOM 0 HD22 LEU A 76 13.182 -6.894 -4.364 1.00 0.00 H new ATOM 0 HD23 LEU A 76 12.164 -5.576 -4.992 1.00 0.00 H new