USER MOD reduce.3.24.130724 H: found=0, std=0, add=405, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 407 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 16 ASN : amide:sc= -1.19 K(o=-1.3,f=-8.2!) USER MOD Set 1.2: A 18 GLN : amide:sc= -0.0955 X(o=-1.3,f=-1.5) USER MOD Single : A 14 LYS NZ :NH3+ -178:sc= -2.52! (180deg=-2.69!) USER MOD Single : A 19 GLN : amide:sc= -0.788 K(o=-0.79,f=-2.5) USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 ASN :FLIP amide:sc= -0.643! C(o=-4.1!,f=-0.64!) USER MOD Single : A 26 SER OG : rot 39:sc= 0.11 USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 29 LYS NZ :NH3+ -170:sc= -0.0256 (180deg=-0.187) USER MOD Single : A 34 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD Single : A 47 THR OG1 : rot 180:sc= 0 USER MOD Single : A 49 ASN : amide:sc= -0.0185 K(o=-0.018,f=-0.73) USER MOD Single : A 52 THR OG1 : rot 180:sc= 0 USER MOD Single : A 57 SER OG : rot 180:sc= 0 USER MOD Single : A 58 ASN : amide:sc= 0 X(o=0,f=-0.49) USER MOD Single : A 59 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 116 N LEU A 9 -11.274 -4.529 -0.585 1.00 0.00 N ATOM 117 CA LEU A 9 -10.855 -3.276 0.029 1.00 0.00 C ATOM 118 C LEU A 9 -10.125 -2.405 -0.987 1.00 0.00 C ATOM 119 O LEU A 9 -9.052 -2.764 -1.471 1.00 0.00 O ATOM 120 CB LEU A 9 -9.950 -3.554 1.234 1.00 0.00 C ATOM 121 CG LEU A 9 -9.830 -2.408 2.244 1.00 0.00 C ATOM 122 CD1 LEU A 9 -9.341 -2.934 3.585 1.00 0.00 C ATOM 123 CD2 LEU A 9 -8.891 -1.329 1.725 1.00 0.00 C ATOM 0 HA LEU A 9 -11.742 -2.743 0.371 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -10.326 -4.436 1.753 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -8.953 -3.800 0.869 1.00 0.00 H new ATOM 0 HG LEU A 9 -10.817 -1.967 2.380 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -9.261 -2.108 4.292 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -10.048 -3.671 3.966 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -8.364 -3.400 3.459 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -8.820 -0.525 2.458 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -7.902 -1.756 1.559 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -9.277 -0.932 0.786 1.00 0.00 H new ATOM 135 N VAL A 10 -10.711 -1.254 -1.304 1.00 0.00 N ATOM 136 CA VAL A 10 -10.116 -0.336 -2.267 1.00 0.00 C ATOM 137 C VAL A 10 -9.379 0.793 -1.557 1.00 0.00 C ATOM 138 O VAL A 10 -9.942 1.469 -0.697 1.00 0.00 O ATOM 139 CB VAL A 10 -11.182 0.270 -3.201 1.00 0.00 C ATOM 140 CG1 VAL A 10 -10.527 1.034 -4.341 1.00 0.00 C ATOM 141 CG2 VAL A 10 -12.104 -0.814 -3.738 1.00 0.00 C ATOM 0 H VAL A 10 -11.596 -0.936 -0.908 1.00 0.00 H new ATOM 0 HA VAL A 10 -9.410 -0.914 -2.864 1.00 0.00 H new ATOM 0 HB VAL A 10 -11.783 0.972 -2.623 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -11.297 1.453 -4.988 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -9.916 1.840 -3.935 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -9.897 0.357 -4.918 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -12.849 -0.365 -4.395 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -11.520 -1.544 -4.298 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -12.605 -1.310 -2.907 1.00 0.00 H new ATOM 151 N VAL A 11 -8.116 0.987 -1.921 1.00 0.00 N ATOM 152 CA VAL A 11 -7.298 2.029 -1.315 1.00 0.00 C ATOM 153 C VAL A 11 -6.707 2.949 -2.381 1.00 0.00 C ATOM 154 O VAL A 11 -6.418 2.514 -3.497 1.00 0.00 O ATOM 155 CB VAL A 11 -6.160 1.422 -0.468 1.00 0.00 C ATOM 156 CG1 VAL A 11 -5.080 0.819 -1.354 1.00 0.00 C ATOM 157 CG2 VAL A 11 -5.577 2.467 0.467 1.00 0.00 C ATOM 0 H VAL A 11 -7.637 0.436 -2.633 1.00 0.00 H new ATOM 0 HA VAL A 11 -7.948 2.613 -0.663 1.00 0.00 H new ATOM 0 HB VAL A 11 -6.578 0.618 0.137 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -4.291 0.399 -0.731 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -5.513 0.032 -1.971 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -4.661 1.594 -1.996 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -4.776 2.021 1.057 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -5.179 3.297 -0.117 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -6.357 2.834 1.134 1.00 0.00 H new ATOM 167 N ARG A 12 -6.531 4.222 -2.034 1.00 0.00 N ATOM 168 CA ARG A 12 -5.980 5.198 -2.967 1.00 0.00 C ATOM 169 C ARG A 12 -4.695 5.814 -2.423 1.00 0.00 C ATOM 170 O ARG A 12 -4.616 6.176 -1.249 1.00 0.00 O ATOM 171 CB ARG A 12 -7.000 6.301 -3.252 1.00 0.00 C ATOM 172 CG ARG A 12 -6.552 7.282 -4.324 1.00 0.00 C ATOM 173 CD ARG A 12 -7.595 8.360 -4.565 1.00 0.00 C ATOM 174 NE ARG A 12 -8.868 7.798 -5.014 1.00 0.00 N ATOM 175 CZ ARG A 12 -9.906 8.535 -5.396 1.00 0.00 C ATOM 176 NH1 ARG A 12 -9.828 9.859 -5.381 1.00 0.00 N ATOM 177 NH2 ARG A 12 -11.027 7.947 -5.794 1.00 0.00 N ATOM 0 H ARG A 12 -6.762 4.600 -1.115 1.00 0.00 H new ATOM 0 HA ARG A 12 -5.748 4.676 -3.895 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -7.940 5.844 -3.560 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -7.198 6.848 -2.330 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -5.612 7.745 -4.025 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -6.361 6.745 -5.253 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -7.752 8.925 -3.646 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -7.225 9.062 -5.312 1.00 0.00 H new ATOM 0 HE ARG A 12 -8.965 6.783 -5.035 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -8.969 10.316 -5.075 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -10.627 10.420 -5.675 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -11.092 6.929 -5.807 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -11.823 8.513 -6.087 1.00 0.00 H new ATOM 191 N ALA A 13 -3.691 5.928 -3.287 1.00 0.00 N ATOM 192 CA ALA A 13 -2.408 6.504 -2.900 1.00 0.00 C ATOM 193 C ALA A 13 -2.569 7.949 -2.441 1.00 0.00 C ATOM 194 O ALA A 13 -3.289 8.732 -3.061 1.00 0.00 O ATOM 195 CB ALA A 13 -1.426 6.427 -4.058 1.00 0.00 C ATOM 0 H ALA A 13 -3.741 5.629 -4.261 1.00 0.00 H new ATOM 0 HA ALA A 13 -2.017 5.925 -2.063 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -0.473 6.860 -3.756 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -1.278 5.385 -4.341 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -1.823 6.981 -4.909 1.00 0.00 H new ATOM 201 N LYS A 14 -1.895 8.295 -1.349 1.00 0.00 N ATOM 202 CA LYS A 14 -1.960 9.649 -0.807 1.00 0.00 C ATOM 203 C LYS A 14 -0.781 10.485 -1.291 1.00 0.00 C ATOM 204 O LYS A 14 -0.954 11.622 -1.733 1.00 0.00 O ATOM 205 CB LYS A 14 -1.980 9.606 0.721 1.00 0.00 C ATOM 206 CG LYS A 14 -3.152 8.822 1.291 1.00 0.00 C ATOM 207 CD LYS A 14 -3.042 8.665 2.802 1.00 0.00 C ATOM 208 CE LYS A 14 -3.133 10.005 3.517 1.00 0.00 C ATOM 209 NZ LYS A 14 -4.455 10.658 3.311 1.00 0.00 N ATOM 0 H LYS A 14 -1.298 7.658 -0.822 1.00 0.00 H new ATOM 0 HA LYS A 14 -2.880 10.114 -1.162 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -1.050 9.163 1.076 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -2.014 10.626 1.105 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -4.084 9.330 1.045 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -3.193 7.838 0.825 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -3.836 8.008 3.158 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -2.096 8.184 3.050 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -2.963 9.859 4.584 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -2.343 10.663 3.155 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -4.463 11.583 3.786 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -4.622 10.790 2.293 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -5.205 10.057 3.710 1.00 0.00 H new ATOM 223 N PHE A 15 0.418 9.917 -1.205 1.00 0.00 N ATOM 224 CA PHE A 15 1.626 10.610 -1.638 1.00 0.00 C ATOM 225 C PHE A 15 2.324 9.837 -2.752 1.00 0.00 C ATOM 226 O PHE A 15 1.988 8.685 -3.028 1.00 0.00 O ATOM 227 CB PHE A 15 2.589 10.794 -0.462 1.00 0.00 C ATOM 228 CG PHE A 15 1.938 11.346 0.775 1.00 0.00 C ATOM 229 CD1 PHE A 15 1.445 12.641 0.795 1.00 0.00 C ATOM 230 CD2 PHE A 15 1.818 10.568 1.916 1.00 0.00 C ATOM 231 CE1 PHE A 15 0.844 13.151 1.930 1.00 0.00 C ATOM 232 CE2 PHE A 15 1.219 11.073 3.054 1.00 0.00 C ATOM 233 CZ PHE A 15 0.731 12.366 3.061 1.00 0.00 C ATOM 0 H PHE A 15 0.579 8.978 -0.839 1.00 0.00 H new ATOM 0 HA PHE A 15 1.333 11.589 -2.018 1.00 0.00 H new ATOM 0 HB2 PHE A 15 3.044 9.833 -0.224 1.00 0.00 H new ATOM 0 HB3 PHE A 15 3.395 11.462 -0.766 1.00 0.00 H new ATOM 0 HD1 PHE A 15 1.532 13.259 -0.087 1.00 0.00 H new ATOM 0 HD2 PHE A 15 2.197 9.557 1.915 1.00 0.00 H new ATOM 0 HE1 PHE A 15 0.463 14.162 1.933 1.00 0.00 H new ATOM 0 HE2 PHE A 15 1.132 10.458 3.937 1.00 0.00 H new ATOM 0 HZ PHE A 15 0.262 12.762 3.950 1.00 0.00 H new ATOM 243 N ASN A 16 3.300 10.478 -3.388 1.00 0.00 N ATOM 244 CA ASN A 16 4.052 9.848 -4.465 1.00 0.00 C ATOM 245 C ASN A 16 5.035 8.832 -3.896 1.00 0.00 C ATOM 246 O ASN A 16 5.675 9.082 -2.875 1.00 0.00 O ATOM 247 CB ASN A 16 4.802 10.907 -5.277 1.00 0.00 C ATOM 248 CG ASN A 16 5.371 10.359 -6.572 1.00 0.00 C ATOM 249 OD1 ASN A 16 5.719 9.183 -6.667 1.00 0.00 O ATOM 250 ND2 ASN A 16 5.469 11.215 -7.582 1.00 0.00 N ATOM 0 H ASN A 16 3.588 11.433 -3.175 1.00 0.00 H new ATOM 0 HA ASN A 16 3.353 9.331 -5.123 1.00 0.00 H new ATOM 0 HB2 ASN A 16 4.126 11.732 -5.503 1.00 0.00 H new ATOM 0 HB3 ASN A 16 5.612 11.315 -4.673 1.00 0.00 H new ATOM 0 HD21 ASN A 16 5.844 10.905 -8.478 1.00 0.00 H new ATOM 0 HD22 ASN A 16 5.169 12.182 -7.462 1.00 0.00 H new ATOM 257 N PHE A 17 5.156 7.687 -4.561 1.00 0.00 N ATOM 258 CA PHE A 17 6.062 6.640 -4.107 1.00 0.00 C ATOM 259 C PHE A 17 6.801 6.007 -5.282 1.00 0.00 C ATOM 260 O PHE A 17 6.186 5.593 -6.266 1.00 0.00 O ATOM 261 CB PHE A 17 5.284 5.568 -3.344 1.00 0.00 C ATOM 262 CG PHE A 17 6.108 4.818 -2.337 1.00 0.00 C ATOM 263 CD1 PHE A 17 7.069 3.906 -2.744 1.00 0.00 C ATOM 264 CD2 PHE A 17 5.918 5.025 -0.981 1.00 0.00 C ATOM 265 CE1 PHE A 17 7.826 3.216 -1.817 1.00 0.00 C ATOM 266 CE2 PHE A 17 6.670 4.337 -0.048 1.00 0.00 C ATOM 267 CZ PHE A 17 7.627 3.432 -0.467 1.00 0.00 C ATOM 0 H PHE A 17 4.640 7.462 -5.412 1.00 0.00 H new ATOM 0 HA PHE A 17 6.798 7.093 -3.443 1.00 0.00 H new ATOM 0 HB2 PHE A 17 4.443 6.038 -2.833 1.00 0.00 H new ATOM 0 HB3 PHE A 17 4.867 4.858 -4.058 1.00 0.00 H new ATOM 0 HD1 PHE A 17 7.228 3.733 -3.798 1.00 0.00 H new ATOM 0 HD2 PHE A 17 5.173 5.733 -0.649 1.00 0.00 H new ATOM 0 HE1 PHE A 17 8.572 2.509 -2.147 1.00 0.00 H new ATOM 0 HE2 PHE A 17 6.510 4.506 1.007 1.00 0.00 H new ATOM 0 HZ PHE A 17 8.218 2.895 0.260 1.00 0.00 H new ATOM 277 N GLN A 18 8.125 5.938 -5.173 1.00 0.00 N ATOM 278 CA GLN A 18 8.953 5.353 -6.221 1.00 0.00 C ATOM 279 C GLN A 18 9.566 4.035 -5.759 1.00 0.00 C ATOM 280 O GLN A 18 9.901 3.874 -4.586 1.00 0.00 O ATOM 281 CB GLN A 18 10.059 6.328 -6.634 1.00 0.00 C ATOM 282 CG GLN A 18 9.536 7.629 -7.218 1.00 0.00 C ATOM 283 CD GLN A 18 8.710 7.415 -8.472 1.00 0.00 C ATOM 284 OE1 GLN A 18 7.494 7.233 -8.405 1.00 0.00 O ATOM 285 NE2 GLN A 18 9.369 7.436 -9.624 1.00 0.00 N ATOM 0 H GLN A 18 8.648 6.281 -4.367 1.00 0.00 H new ATOM 0 HA GLN A 18 8.316 5.154 -7.082 1.00 0.00 H new ATOM 0 HB2 GLN A 18 10.677 6.552 -5.765 1.00 0.00 H new ATOM 0 HB3 GLN A 18 10.704 5.844 -7.367 1.00 0.00 H new ATOM 0 HG2 GLN A 18 8.929 8.140 -6.471 1.00 0.00 H new ATOM 0 HG3 GLN A 18 10.377 8.283 -7.448 1.00 0.00 H new ATOM 0 HE21 GLN A 18 10.377 7.590 -9.632 1.00 0.00 H new ATOM 0 HE22 GLN A 18 8.867 7.298 -10.501 1.00 0.00 H new ATOM 294 N GLN A 19 9.708 3.097 -6.690 1.00 0.00 N ATOM 295 CA GLN A 19 10.275 1.789 -6.379 1.00 0.00 C ATOM 296 C GLN A 19 11.699 1.665 -6.915 1.00 0.00 C ATOM 297 O GLN A 19 12.309 2.654 -7.322 1.00 0.00 O ATOM 298 CB GLN A 19 9.400 0.684 -6.975 1.00 0.00 C ATOM 299 CG GLN A 19 9.392 0.668 -8.496 1.00 0.00 C ATOM 300 CD GLN A 19 8.488 -0.409 -9.065 1.00 0.00 C ATOM 301 OE1 GLN A 19 7.474 -0.763 -8.465 1.00 0.00 O ATOM 302 NE2 GLN A 19 8.855 -0.935 -10.228 1.00 0.00 N ATOM 0 H GLN A 19 9.438 3.218 -7.666 1.00 0.00 H new ATOM 0 HA GLN A 19 10.306 1.683 -5.295 1.00 0.00 H new ATOM 0 HB2 GLN A 19 9.751 -0.282 -6.612 1.00 0.00 H new ATOM 0 HB3 GLN A 19 8.378 0.807 -6.616 1.00 0.00 H new ATOM 0 HG2 GLN A 19 9.067 1.641 -8.864 1.00 0.00 H new ATOM 0 HG3 GLN A 19 10.408 0.513 -8.859 1.00 0.00 H new ATOM 0 HE21 GLN A 19 9.705 -0.610 -10.689 1.00 0.00 H new ATOM 0 HE22 GLN A 19 8.287 -1.664 -10.660 1.00 0.00 H new ATOM 311 N THR A 20 12.221 0.441 -6.907 1.00 0.00 N ATOM 312 CA THR A 20 13.568 0.178 -7.397 1.00 0.00 C ATOM 313 C THR A 20 13.562 -0.961 -8.412 1.00 0.00 C ATOM 314 O THR A 20 14.413 -1.020 -9.300 1.00 0.00 O ATOM 315 CB THR A 20 14.528 -0.180 -6.247 1.00 0.00 C ATOM 316 OG1 THR A 20 15.847 -0.403 -6.761 1.00 0.00 O ATOM 317 CG2 THR A 20 14.052 -1.423 -5.509 1.00 0.00 C ATOM 0 H THR A 20 11.729 -0.385 -6.565 1.00 0.00 H new ATOM 0 HA THR A 20 13.917 1.093 -7.875 1.00 0.00 H new ATOM 0 HB THR A 20 14.546 0.655 -5.547 1.00 0.00 H new ATOM 0 HG1 THR A 20 16.452 -0.629 -6.024 1.00 0.00 H new ATOM 0 HG21 THR A 20 14.747 -1.655 -4.702 1.00 0.00 H new ATOM 0 HG22 THR A 20 13.060 -1.242 -5.094 1.00 0.00 H new ATOM 0 HG23 THR A 20 14.008 -2.263 -6.202 1.00 0.00 H new ATOM 325 N ASN A 21 12.596 -1.864 -8.272 1.00 0.00 N ATOM 326 CA ASN A 21 12.473 -3.004 -9.173 1.00 0.00 C ATOM 327 C ASN A 21 11.023 -3.481 -9.240 1.00 0.00 C ATOM 328 O ASN A 21 10.142 -2.901 -8.604 1.00 0.00 O ATOM 329 CB ASN A 21 13.385 -4.145 -8.711 1.00 0.00 C ATOM 330 CG ASN A 21 13.623 -5.180 -9.793 1.00 0.00 C ATOM 331 OD1 ASN A 21 13.620 -4.740 -11.047 1.00 0.00 O flip ATOM 332 ND2 ASN A 21 13.811 -6.362 -9.508 1.00 0.00 N flip ATOM 0 H ASN A 21 11.886 -1.828 -7.541 1.00 0.00 H new ATOM 0 HA ASN A 21 12.780 -2.690 -10.171 1.00 0.00 H new ATOM 0 HB2 ASN A 21 14.342 -3.733 -8.392 1.00 0.00 H new ATOM 0 HB3 ASN A 21 12.941 -4.630 -7.842 1.00 0.00 H new ATOM 0 HD21 ASN A 21 13.805 -6.658 -8.532 1.00 0.00 H new ATOM 0 HD22 ASN A 21 13.973 -7.046 -10.248 1.00 0.00 H new ATOM 339 N GLU A 22 10.782 -4.537 -10.012 1.00 0.00 N ATOM 340 CA GLU A 22 9.438 -5.088 -10.161 1.00 0.00 C ATOM 341 C GLU A 22 9.017 -5.872 -8.920 1.00 0.00 C ATOM 342 O GLU A 22 7.959 -6.501 -8.903 1.00 0.00 O ATOM 343 CB GLU A 22 9.374 -5.992 -11.393 1.00 0.00 C ATOM 344 CG GLU A 22 9.616 -5.257 -12.702 1.00 0.00 C ATOM 345 CD GLU A 22 9.624 -6.185 -13.900 1.00 0.00 C ATOM 346 OE1 GLU A 22 8.536 -6.652 -14.297 1.00 0.00 O ATOM 347 OE2 GLU A 22 10.719 -6.447 -14.440 1.00 0.00 O ATOM 0 H GLU A 22 11.500 -5.029 -10.544 1.00 0.00 H new ATOM 0 HA GLU A 22 8.747 -4.254 -10.286 1.00 0.00 H new ATOM 0 HB2 GLU A 22 10.114 -6.786 -11.290 1.00 0.00 H new ATOM 0 HB3 GLU A 22 8.396 -6.471 -11.431 1.00 0.00 H new ATOM 0 HG2 GLU A 22 8.843 -4.501 -12.838 1.00 0.00 H new ATOM 0 HG3 GLU A 22 10.569 -4.731 -12.648 1.00 0.00 H new ATOM 354 N ASP A 23 9.848 -5.830 -7.883 1.00 0.00 N ATOM 355 CA ASP A 23 9.556 -6.538 -6.642 1.00 0.00 C ATOM 356 C ASP A 23 8.489 -5.808 -5.831 1.00 0.00 C ATOM 357 O ASP A 23 7.562 -6.427 -5.309 1.00 0.00 O ATOM 358 CB ASP A 23 10.827 -6.696 -5.805 1.00 0.00 C ATOM 359 CG ASP A 23 11.842 -7.609 -6.463 1.00 0.00 C ATOM 360 OD1 ASP A 23 11.763 -8.836 -6.248 1.00 0.00 O ATOM 361 OD2 ASP A 23 12.718 -7.097 -7.191 1.00 0.00 O ATOM 0 H ASP A 23 10.728 -5.314 -7.878 1.00 0.00 H new ATOM 0 HA ASP A 23 9.175 -7.525 -6.903 1.00 0.00 H new ATOM 0 HB2 ASP A 23 11.276 -5.716 -5.642 1.00 0.00 H new ATOM 0 HB3 ASP A 23 10.566 -7.094 -4.824 1.00 0.00 H new ATOM 366 N GLU A 24 8.626 -4.489 -5.730 1.00 0.00 N ATOM 367 CA GLU A 24 7.673 -3.676 -4.981 1.00 0.00 C ATOM 368 C GLU A 24 6.651 -3.035 -5.916 1.00 0.00 C ATOM 369 O GLU A 24 6.856 -2.978 -7.128 1.00 0.00 O ATOM 370 CB GLU A 24 8.411 -2.592 -4.190 1.00 0.00 C ATOM 371 CG GLU A 24 7.527 -1.843 -3.206 1.00 0.00 C ATOM 372 CD GLU A 24 8.280 -0.770 -2.444 1.00 0.00 C ATOM 373 OE1 GLU A 24 8.362 0.369 -2.950 1.00 0.00 O ATOM 374 OE2 GLU A 24 8.790 -1.069 -1.344 1.00 0.00 O ATOM 0 H GLU A 24 9.387 -3.961 -6.157 1.00 0.00 H new ATOM 0 HA GLU A 24 7.142 -4.327 -4.286 1.00 0.00 H new ATOM 0 HB2 GLU A 24 9.237 -3.051 -3.646 1.00 0.00 H new ATOM 0 HB3 GLU A 24 8.847 -1.878 -4.889 1.00 0.00 H new ATOM 0 HG2 GLU A 24 6.697 -1.386 -3.744 1.00 0.00 H new ATOM 0 HG3 GLU A 24 7.096 -2.551 -2.498 1.00 0.00 H new ATOM 381 N LEU A 25 5.549 -2.558 -5.345 1.00 0.00 N ATOM 382 CA LEU A 25 4.497 -1.916 -6.124 1.00 0.00 C ATOM 383 C LEU A 25 4.639 -0.399 -6.061 1.00 0.00 C ATOM 384 O LEU A 25 4.574 0.197 -4.986 1.00 0.00 O ATOM 385 CB LEU A 25 3.119 -2.339 -5.603 1.00 0.00 C ATOM 386 CG LEU A 25 1.977 -2.268 -6.622 1.00 0.00 C ATOM 387 CD1 LEU A 25 0.765 -3.035 -6.114 1.00 0.00 C ATOM 388 CD2 LEU A 25 1.604 -0.822 -6.912 1.00 0.00 C ATOM 0 H LEU A 25 5.362 -2.604 -4.343 1.00 0.00 H new ATOM 0 HA LEU A 25 4.593 -2.232 -7.163 1.00 0.00 H new ATOM 0 HB2 LEU A 25 3.189 -3.362 -5.232 1.00 0.00 H new ATOM 0 HB3 LEU A 25 2.863 -1.708 -4.752 1.00 0.00 H new ATOM 0 HG LEU A 25 2.317 -2.727 -7.550 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -0.038 -2.975 -6.849 1.00 0.00 H new ATOM 0 HD12 LEU A 25 1.035 -4.079 -5.956 1.00 0.00 H new ATOM 0 HD13 LEU A 25 0.428 -2.601 -5.173 1.00 0.00 H new ATOM 0 HD21 LEU A 25 0.791 -0.794 -7.638 1.00 0.00 H new ATOM 0 HD22 LEU A 25 1.284 -0.337 -5.990 1.00 0.00 H new ATOM 0 HD23 LEU A 25 2.469 -0.297 -7.316 1.00 0.00 H new ATOM 400 N SER A 26 4.832 0.221 -7.221 1.00 0.00 N ATOM 401 CA SER A 26 4.981 1.669 -7.300 1.00 0.00 C ATOM 402 C SER A 26 3.634 2.335 -7.551 1.00 0.00 C ATOM 403 O SER A 26 2.733 1.729 -8.130 1.00 0.00 O ATOM 404 CB SER A 26 5.965 2.041 -8.411 1.00 0.00 C ATOM 405 OG SER A 26 6.092 3.447 -8.533 1.00 0.00 O ATOM 0 H SER A 26 4.889 -0.258 -8.120 1.00 0.00 H new ATOM 0 HA SER A 26 5.372 2.025 -6.347 1.00 0.00 H new ATOM 0 HB2 SER A 26 6.940 1.602 -8.199 1.00 0.00 H new ATOM 0 HB3 SER A 26 5.625 1.620 -9.357 1.00 0.00 H new ATOM 0 HG SER A 26 6.089 3.854 -7.642 1.00 0.00 H new ATOM 411 N PHE A 27 3.498 3.583 -7.118 1.00 0.00 N ATOM 412 CA PHE A 27 2.248 4.312 -7.299 1.00 0.00 C ATOM 413 C PHE A 27 2.438 5.811 -7.106 1.00 0.00 C ATOM 414 O PHE A 27 3.390 6.255 -6.463 1.00 0.00 O ATOM 415 CB PHE A 27 1.192 3.792 -6.322 1.00 0.00 C ATOM 416 CG PHE A 27 1.643 3.787 -4.886 1.00 0.00 C ATOM 417 CD1 PHE A 27 1.591 4.944 -4.122 1.00 0.00 C ATOM 418 CD2 PHE A 27 2.115 2.623 -4.300 1.00 0.00 C ATOM 419 CE1 PHE A 27 2.000 4.938 -2.803 1.00 0.00 C ATOM 420 CE2 PHE A 27 2.525 2.614 -2.980 1.00 0.00 C ATOM 421 CZ PHE A 27 2.467 3.772 -2.230 1.00 0.00 C ATOM 0 H PHE A 27 4.232 4.108 -6.643 1.00 0.00 H new ATOM 0 HA PHE A 27 1.912 4.146 -8.323 1.00 0.00 H new ATOM 0 HB2 PHE A 27 0.296 4.406 -6.409 1.00 0.00 H new ATOM 0 HB3 PHE A 27 0.913 2.778 -6.609 1.00 0.00 H new ATOM 0 HD1 PHE A 27 1.227 5.860 -4.564 1.00 0.00 H new ATOM 0 HD2 PHE A 27 2.163 1.714 -4.881 1.00 0.00 H new ATOM 0 HE1 PHE A 27 1.955 5.846 -2.220 1.00 0.00 H new ATOM 0 HE2 PHE A 27 2.891 1.701 -2.535 1.00 0.00 H new ATOM 0 HZ PHE A 27 2.786 3.766 -1.198 1.00 0.00 H new ATOM 431 N SER A 28 1.517 6.585 -7.672 1.00 0.00 N ATOM 432 CA SER A 28 1.558 8.038 -7.567 1.00 0.00 C ATOM 433 C SER A 28 0.200 8.578 -7.127 1.00 0.00 C ATOM 434 O SER A 28 -0.823 7.920 -7.308 1.00 0.00 O ATOM 435 CB SER A 28 1.957 8.655 -8.909 1.00 0.00 C ATOM 436 OG SER A 28 3.234 8.201 -9.319 1.00 0.00 O ATOM 0 H SER A 28 0.729 6.226 -8.211 1.00 0.00 H new ATOM 0 HA SER A 28 2.302 8.310 -6.818 1.00 0.00 H new ATOM 0 HB2 SER A 28 1.216 8.398 -9.666 1.00 0.00 H new ATOM 0 HB3 SER A 28 1.963 9.742 -8.826 1.00 0.00 H new ATOM 0 HG SER A 28 3.465 8.608 -10.180 1.00 0.00 H new ATOM 442 N LYS A 29 0.202 9.770 -6.536 1.00 0.00 N ATOM 443 CA LYS A 29 -1.031 10.403 -6.067 1.00 0.00 C ATOM 444 C LYS A 29 -2.137 10.311 -7.118 1.00 0.00 C ATOM 445 O LYS A 29 -2.136 11.056 -8.098 1.00 0.00 O ATOM 446 CB LYS A 29 -0.771 11.870 -5.714 1.00 0.00 C ATOM 447 CG LYS A 29 -1.954 12.556 -5.048 1.00 0.00 C ATOM 448 CD LYS A 29 -1.646 14.010 -4.726 1.00 0.00 C ATOM 449 CE LYS A 29 -2.786 14.664 -3.963 1.00 0.00 C ATOM 450 NZ LYS A 29 -4.064 14.617 -4.726 1.00 0.00 N ATOM 0 H LYS A 29 1.045 10.319 -6.369 1.00 0.00 H new ATOM 0 HA LYS A 29 -1.362 9.870 -5.176 1.00 0.00 H new ATOM 0 HB2 LYS A 29 0.092 11.928 -5.051 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -0.512 12.413 -6.623 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -2.823 12.504 -5.704 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -2.214 12.026 -4.131 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -0.731 14.067 -4.136 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -1.464 14.558 -5.650 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -2.917 14.162 -3.005 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -2.530 15.701 -3.747 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -4.772 15.216 -4.255 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -3.904 14.965 -5.693 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -4.410 13.637 -4.764 1.00 0.00 H new ATOM 464 N GLY A 30 -3.075 9.390 -6.908 1.00 0.00 N ATOM 465 CA GLY A 30 -4.175 9.224 -7.844 1.00 0.00 C ATOM 466 C GLY A 30 -4.412 7.775 -8.227 1.00 0.00 C ATOM 467 O GLY A 30 -5.559 7.342 -8.352 1.00 0.00 O ATOM 0 H GLY A 30 -3.093 8.757 -6.108 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -5.085 9.631 -7.403 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -3.970 9.803 -8.744 1.00 0.00 H new ATOM 471 N ASP A 31 -3.330 7.025 -8.417 1.00 0.00 N ATOM 472 CA ASP A 31 -3.426 5.617 -8.797 1.00 0.00 C ATOM 473 C ASP A 31 -4.234 4.820 -7.777 1.00 0.00 C ATOM 474 O ASP A 31 -3.979 4.889 -6.575 1.00 0.00 O ATOM 475 CB ASP A 31 -2.029 5.011 -8.940 1.00 0.00 C ATOM 476 CG ASP A 31 -1.238 5.641 -10.069 1.00 0.00 C ATOM 477 OD1 ASP A 31 -0.533 6.640 -9.815 1.00 0.00 O ATOM 478 OD2 ASP A 31 -1.324 5.136 -11.208 1.00 0.00 O ATOM 0 H ASP A 31 -2.375 7.368 -8.314 1.00 0.00 H new ATOM 0 HA ASP A 31 -3.942 5.566 -9.756 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -1.484 5.136 -8.004 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -2.117 3.939 -9.116 1.00 0.00 H new ATOM 483 N VAL A 32 -5.212 4.064 -8.271 1.00 0.00 N ATOM 484 CA VAL A 32 -6.062 3.246 -7.413 1.00 0.00 C ATOM 485 C VAL A 32 -5.507 1.830 -7.291 1.00 0.00 C ATOM 486 O VAL A 32 -5.380 1.117 -8.287 1.00 0.00 O ATOM 487 CB VAL A 32 -7.507 3.182 -7.951 1.00 0.00 C ATOM 488 CG1 VAL A 32 -8.372 2.280 -7.083 1.00 0.00 C ATOM 489 CG2 VAL A 32 -8.104 4.579 -8.037 1.00 0.00 C ATOM 0 H VAL A 32 -5.435 4.002 -9.264 1.00 0.00 H new ATOM 0 HA VAL A 32 -6.074 3.715 -6.429 1.00 0.00 H new ATOM 0 HB VAL A 32 -7.479 2.756 -8.954 1.00 0.00 H new ATOM 0 HG11 VAL A 32 -9.385 2.252 -7.484 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -7.956 1.272 -7.078 1.00 0.00 H new ATOM 0 HG13 VAL A 32 -8.395 2.668 -6.065 1.00 0.00 H new ATOM 0 HG21 VAL A 32 -9.123 4.516 -8.418 1.00 0.00 H new ATOM 0 HG22 VAL A 32 -8.115 5.032 -7.046 1.00 0.00 H new ATOM 0 HG23 VAL A 32 -7.502 5.191 -8.709 1.00 0.00 H new ATOM 499 N ILE A 33 -5.183 1.427 -6.066 1.00 0.00 N ATOM 500 CA ILE A 33 -4.635 0.097 -5.819 1.00 0.00 C ATOM 501 C ILE A 33 -5.661 -0.802 -5.133 1.00 0.00 C ATOM 502 O ILE A 33 -6.307 -0.398 -4.166 1.00 0.00 O ATOM 503 CB ILE A 33 -3.364 0.162 -4.948 1.00 0.00 C ATOM 504 CG1 ILE A 33 -2.339 1.106 -5.575 1.00 0.00 C ATOM 505 CG2 ILE A 33 -2.768 -1.227 -4.767 1.00 0.00 C ATOM 506 CD1 ILE A 33 -2.492 2.547 -5.138 1.00 0.00 C ATOM 0 H ILE A 33 -5.290 2.001 -5.230 1.00 0.00 H new ATOM 0 HA ILE A 33 -4.378 -0.323 -6.792 1.00 0.00 H new ATOM 0 HB ILE A 33 -3.637 0.548 -3.966 1.00 0.00 H new ATOM 0 HG12 ILE A 33 -1.337 0.762 -5.318 1.00 0.00 H new ATOM 0 HG13 ILE A 33 -2.426 1.053 -6.660 1.00 0.00 H new ATOM 0 HG21 ILE A 33 -1.872 -1.161 -4.150 1.00 0.00 H new ATOM 0 HG22 ILE A 33 -3.497 -1.875 -4.280 1.00 0.00 H new ATOM 0 HG23 ILE A 33 -2.508 -1.641 -5.741 1.00 0.00 H new ATOM 0 HD11 ILE A 33 -1.730 3.157 -5.624 1.00 0.00 H new ATOM 0 HD12 ILE A 33 -3.481 2.909 -5.419 1.00 0.00 H new ATOM 0 HD13 ILE A 33 -2.375 2.614 -4.056 1.00 0.00 H new ATOM 518 N HIS A 34 -5.804 -2.022 -5.642 1.00 0.00 N ATOM 519 CA HIS A 34 -6.747 -2.982 -5.077 1.00 0.00 C ATOM 520 C HIS A 34 -6.060 -3.870 -4.044 1.00 0.00 C ATOM 521 O HIS A 34 -5.148 -4.630 -4.372 1.00 0.00 O ATOM 522 CB HIS A 34 -7.355 -3.844 -6.186 1.00 0.00 C ATOM 523 CG HIS A 34 -8.201 -3.071 -7.148 1.00 0.00 C ATOM 524 ND1 HIS A 34 -7.755 -2.670 -8.391 1.00 0.00 N ATOM 525 CD2 HIS A 34 -9.478 -2.629 -7.048 1.00 0.00 C ATOM 526 CE1 HIS A 34 -8.720 -2.014 -9.011 1.00 0.00 C ATOM 527 NE2 HIS A 34 -9.775 -1.977 -8.219 1.00 0.00 N ATOM 0 H HIS A 34 -5.279 -2.369 -6.445 1.00 0.00 H new ATOM 0 HA HIS A 34 -7.544 -2.427 -4.582 1.00 0.00 H new ATOM 0 HB2 HIS A 34 -6.552 -4.335 -6.735 1.00 0.00 H new ATOM 0 HB3 HIS A 34 -7.959 -4.630 -5.734 1.00 0.00 H new ATOM 0 HD2 HIS A 34 -10.139 -2.764 -6.205 1.00 0.00 H new ATOM 0 HE1 HIS A 34 -8.656 -1.581 -9.999 1.00 0.00 H new ATOM 0 HE2 HIS A 34 -10.667 -1.535 -8.441 1.00 0.00 H new ATOM 536 N VAL A 35 -6.507 -3.771 -2.796 1.00 0.00 N ATOM 537 CA VAL A 35 -5.933 -4.559 -1.713 1.00 0.00 C ATOM 538 C VAL A 35 -6.388 -6.014 -1.781 1.00 0.00 C ATOM 539 O VAL A 35 -7.584 -6.302 -1.810 1.00 0.00 O ATOM 540 CB VAL A 35 -6.315 -3.981 -0.337 1.00 0.00 C ATOM 541 CG1 VAL A 35 -5.577 -4.709 0.777 1.00 0.00 C ATOM 542 CG2 VAL A 35 -6.031 -2.488 -0.288 1.00 0.00 C ATOM 0 H VAL A 35 -7.266 -3.152 -2.510 1.00 0.00 H new ATOM 0 HA VAL A 35 -4.851 -4.516 -1.834 1.00 0.00 H new ATOM 0 HB VAL A 35 -7.384 -4.130 -0.187 1.00 0.00 H new ATOM 0 HG11 VAL A 35 -5.862 -4.285 1.740 1.00 0.00 H new ATOM 0 HG12 VAL A 35 -5.838 -5.767 0.755 1.00 0.00 H new ATOM 0 HG13 VAL A 35 -4.502 -4.597 0.635 1.00 0.00 H new ATOM 0 HG21 VAL A 35 -6.307 -2.097 0.691 1.00 0.00 H new ATOM 0 HG22 VAL A 35 -4.969 -2.314 -0.462 1.00 0.00 H new ATOM 0 HG23 VAL A 35 -6.613 -1.981 -1.058 1.00 0.00 H new ATOM 552 N THR A 36 -5.422 -6.928 -1.799 1.00 0.00 N ATOM 553 CA THR A 36 -5.719 -8.354 -1.855 1.00 0.00 C ATOM 554 C THR A 36 -5.338 -9.035 -0.546 1.00 0.00 C ATOM 555 O THR A 36 -5.713 -10.180 -0.296 1.00 0.00 O ATOM 556 CB THR A 36 -4.975 -9.042 -3.014 1.00 0.00 C ATOM 557 OG1 THR A 36 -3.564 -8.835 -2.885 1.00 0.00 O ATOM 558 CG2 THR A 36 -5.448 -8.505 -4.357 1.00 0.00 C ATOM 0 H THR A 36 -4.427 -6.705 -1.776 1.00 0.00 H new ATOM 0 HA THR A 36 -6.792 -8.451 -2.021 1.00 0.00 H new ATOM 0 HB THR A 36 -5.191 -10.109 -2.969 1.00 0.00 H new ATOM 0 HG1 THR A 36 -3.099 -9.278 -3.626 1.00 0.00 H new ATOM 0 HG21 THR A 36 -4.908 -9.006 -5.160 1.00 0.00 H new ATOM 0 HG22 THR A 36 -6.516 -8.691 -4.467 1.00 0.00 H new ATOM 0 HG23 THR A 36 -5.259 -7.433 -4.407 1.00 0.00 H new ATOM 566 N ARG A 37 -4.593 -8.314 0.286 1.00 0.00 N ATOM 567 CA ARG A 37 -4.154 -8.832 1.577 1.00 0.00 C ATOM 568 C ARG A 37 -4.009 -7.698 2.585 1.00 0.00 C ATOM 569 O ARG A 37 -3.004 -6.985 2.593 1.00 0.00 O ATOM 570 CB ARG A 37 -2.824 -9.577 1.433 1.00 0.00 C ATOM 571 CG ARG A 37 -2.940 -10.897 0.688 1.00 0.00 C ATOM 572 CD ARG A 37 -1.598 -11.607 0.603 1.00 0.00 C ATOM 573 NE ARG A 37 -1.716 -12.920 -0.024 1.00 0.00 N ATOM 574 CZ ARG A 37 -0.745 -13.829 -0.024 1.00 0.00 C ATOM 575 NH1 ARG A 37 0.416 -13.567 0.562 1.00 0.00 N ATOM 576 NH2 ARG A 37 -0.933 -15.002 -0.612 1.00 0.00 N ATOM 0 H ARG A 37 -4.279 -7.364 0.087 1.00 0.00 H new ATOM 0 HA ARG A 37 -4.909 -9.530 1.939 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -2.114 -8.936 0.910 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -2.414 -9.765 2.425 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -3.662 -11.539 1.193 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -3.322 -10.717 -0.317 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -0.899 -10.994 0.034 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -1.182 -11.719 1.604 1.00 0.00 H new ATOM 0 HE ARG A 37 -2.593 -13.154 -0.489 1.00 0.00 H new ATOM 0 HH11 ARG A 37 0.567 -12.666 1.015 1.00 0.00 H new ATOM 0 HH12 ARG A 37 1.158 -14.267 0.560 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -1.823 -15.208 -1.065 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -0.188 -15.698 -0.611 1.00 0.00 H new ATOM 590 N VAL A 38 -5.020 -7.533 3.432 1.00 0.00 N ATOM 591 CA VAL A 38 -5.008 -6.482 4.442 1.00 0.00 C ATOM 592 C VAL A 38 -4.920 -7.061 5.850 1.00 0.00 C ATOM 593 O VAL A 38 -5.819 -7.769 6.303 1.00 0.00 O ATOM 594 CB VAL A 38 -6.263 -5.587 4.330 1.00 0.00 C ATOM 595 CG1 VAL A 38 -7.523 -6.434 4.249 1.00 0.00 C ATOM 596 CG2 VAL A 38 -6.339 -4.617 5.500 1.00 0.00 C ATOM 0 H VAL A 38 -5.858 -8.114 3.439 1.00 0.00 H new ATOM 0 HA VAL A 38 -4.121 -5.875 4.258 1.00 0.00 H new ATOM 0 HB VAL A 38 -6.185 -5.006 3.411 1.00 0.00 H new ATOM 0 HG11 VAL A 38 -8.394 -5.784 4.171 1.00 0.00 H new ATOM 0 HG12 VAL A 38 -7.472 -7.079 3.372 1.00 0.00 H new ATOM 0 HG13 VAL A 38 -7.607 -7.047 5.146 1.00 0.00 H new ATOM 0 HG21 VAL A 38 -7.230 -3.997 5.401 1.00 0.00 H new ATOM 0 HG22 VAL A 38 -6.388 -5.177 6.434 1.00 0.00 H new ATOM 0 HG23 VAL A 38 -5.453 -3.982 5.504 1.00 0.00 H new ATOM 650 N TRP A 43 2.153 -3.750 6.671 1.00 0.00 N ATOM 651 CA TRP A 43 2.317 -3.682 5.223 1.00 0.00 C ATOM 652 C TRP A 43 1.147 -4.343 4.501 1.00 0.00 C ATOM 653 O TRP A 43 0.744 -5.455 4.840 1.00 0.00 O ATOM 654 CB TRP A 43 3.627 -4.350 4.806 1.00 0.00 C ATOM 655 CG TRP A 43 4.800 -3.421 4.825 1.00 0.00 C ATOM 656 CD1 TRP A 43 5.628 -3.160 5.878 1.00 0.00 C ATOM 657 CD2 TRP A 43 5.274 -2.627 3.733 1.00 0.00 C ATOM 658 NE1 TRP A 43 6.592 -2.253 5.506 1.00 0.00 N ATOM 659 CE2 TRP A 43 6.395 -1.911 4.192 1.00 0.00 C ATOM 660 CE3 TRP A 43 4.858 -2.455 2.409 1.00 0.00 C ATOM 661 CZ2 TRP A 43 7.107 -1.037 3.376 1.00 0.00 C ATOM 662 CZ3 TRP A 43 5.566 -1.585 1.600 1.00 0.00 C ATOM 663 CH2 TRP A 43 6.679 -0.887 2.084 1.00 0.00 C ATOM 0 HA TRP A 43 2.343 -2.630 4.940 1.00 0.00 H new ATOM 0 HB2 TRP A 43 3.827 -5.189 5.472 1.00 0.00 H new ATOM 0 HB3 TRP A 43 3.514 -4.760 3.802 1.00 0.00 H new ATOM 0 HD1 TRP A 43 5.539 -3.601 6.860 1.00 0.00 H new ATOM 0 HE1 TRP A 43 7.332 -1.893 6.108 1.00 0.00 H new ATOM 0 HE3 TRP A 43 4.002 -2.990 2.026 1.00 0.00 H new ATOM 0 HZ2 TRP A 43 7.965 -0.497 3.748 1.00 0.00 H new ATOM 0 HZ3 TRP A 43 5.255 -1.441 0.576 1.00 0.00 H new ATOM 0 HH2 TRP A 43 7.211 -0.217 1.425 1.00 0.00 H new ATOM 674 N TRP A 44 0.607 -3.647 3.505 1.00 0.00 N ATOM 675 CA TRP A 44 -0.514 -4.163 2.728 1.00 0.00 C ATOM 676 C TRP A 44 -0.081 -4.488 1.301 1.00 0.00 C ATOM 677 O TRP A 44 0.642 -3.718 0.672 1.00 0.00 O ATOM 678 CB TRP A 44 -1.660 -3.146 2.695 1.00 0.00 C ATOM 679 CG TRP A 44 -2.307 -2.905 4.029 1.00 0.00 C ATOM 680 CD1 TRP A 44 -1.943 -3.434 5.235 1.00 0.00 C ATOM 681 CD2 TRP A 44 -3.441 -2.069 4.286 1.00 0.00 C ATOM 682 NE1 TRP A 44 -2.779 -2.975 6.225 1.00 0.00 N ATOM 683 CE2 TRP A 44 -3.707 -2.135 5.666 1.00 0.00 C ATOM 684 CE3 TRP A 44 -4.256 -1.268 3.481 1.00 0.00 C ATOM 685 CZ2 TRP A 44 -4.754 -1.433 6.258 1.00 0.00 C ATOM 686 CZ3 TRP A 44 -5.295 -0.571 4.069 1.00 0.00 C ATOM 687 CH2 TRP A 44 -5.535 -0.657 5.446 1.00 0.00 C ATOM 0 H TRP A 44 0.929 -2.723 3.217 1.00 0.00 H new ATOM 0 HA TRP A 44 -0.860 -5.077 3.210 1.00 0.00 H new ATOM 0 HB2 TRP A 44 -1.280 -2.199 2.312 1.00 0.00 H new ATOM 0 HB3 TRP A 44 -2.418 -3.493 1.993 1.00 0.00 H new ATOM 0 HD1 TRP A 44 -1.118 -4.114 5.388 1.00 0.00 H new ATOM 0 HE1 TRP A 44 -2.719 -3.219 7.213 1.00 0.00 H new ATOM 0 HE3 TRP A 44 -4.077 -1.195 2.418 1.00 0.00 H new ATOM 0 HZ2 TRP A 44 -4.942 -1.499 7.319 1.00 0.00 H new ATOM 0 HZ3 TRP A 44 -5.932 0.050 3.456 1.00 0.00 H new ATOM 0 HH2 TRP A 44 -6.354 -0.099 5.876 1.00 0.00 H new ATOM 698 N GLU A 45 -0.527 -5.634 0.797 1.00 0.00 N ATOM 699 CA GLU A 45 -0.192 -6.057 -0.558 1.00 0.00 C ATOM 700 C GLU A 45 -1.393 -5.894 -1.487 1.00 0.00 C ATOM 701 O GLU A 45 -2.530 -6.164 -1.100 1.00 0.00 O ATOM 702 CB GLU A 45 0.275 -7.514 -0.560 1.00 0.00 C ATOM 703 CG GLU A 45 0.669 -8.024 -1.937 1.00 0.00 C ATOM 704 CD GLU A 45 1.095 -9.480 -1.919 1.00 0.00 C ATOM 705 OE1 GLU A 45 2.295 -9.745 -1.697 1.00 0.00 O ATOM 706 OE2 GLU A 45 0.228 -10.354 -2.124 1.00 0.00 O ATOM 0 H GLU A 45 -1.122 -6.287 1.307 1.00 0.00 H new ATOM 0 HA GLU A 45 0.618 -5.424 -0.922 1.00 0.00 H new ATOM 0 HB2 GLU A 45 1.126 -7.615 0.113 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -0.522 -8.143 -0.163 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -0.172 -7.904 -2.620 1.00 0.00 H new ATOM 0 HG3 GLU A 45 1.485 -7.415 -2.326 1.00 0.00 H new ATOM 713 N GLY A 46 -1.133 -5.450 -2.716 1.00 0.00 N ATOM 714 CA GLY A 46 -2.205 -5.258 -3.675 1.00 0.00 C ATOM 715 C GLY A 46 -1.748 -5.420 -5.112 1.00 0.00 C ATOM 716 O GLY A 46 -0.640 -5.889 -5.370 1.00 0.00 O ATOM 0 H GLY A 46 -0.201 -5.221 -3.062 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -3.002 -5.973 -3.470 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -2.629 -4.262 -3.544 1.00 0.00 H new ATOM 720 N THR A 47 -2.608 -5.026 -6.050 1.00 0.00 N ATOM 721 CA THR A 47 -2.296 -5.133 -7.471 1.00 0.00 C ATOM 722 C THR A 47 -2.606 -3.829 -8.206 1.00 0.00 C ATOM 723 O THR A 47 -3.507 -3.085 -7.818 1.00 0.00 O ATOM 724 CB THR A 47 -3.087 -6.282 -8.126 1.00 0.00 C ATOM 725 OG1 THR A 47 -2.780 -7.521 -7.474 1.00 0.00 O ATOM 726 CG2 THR A 47 -2.764 -6.394 -9.609 1.00 0.00 C ATOM 0 H THR A 47 -3.526 -4.630 -5.850 1.00 0.00 H new ATOM 0 HA THR A 47 -1.229 -5.340 -7.549 1.00 0.00 H new ATOM 0 HB THR A 47 -4.150 -6.064 -8.019 1.00 0.00 H new ATOM 0 HG1 THR A 47 -3.288 -8.246 -7.894 1.00 0.00 H new ATOM 0 HG21 THR A 47 -3.336 -7.213 -10.045 1.00 0.00 H new ATOM 0 HG22 THR A 47 -3.025 -5.462 -10.110 1.00 0.00 H new ATOM 0 HG23 THR A 47 -1.699 -6.588 -9.736 1.00 0.00 H new ATOM 734 N LEU A 48 -1.851 -3.561 -9.269 1.00 0.00 N ATOM 735 CA LEU A 48 -2.040 -2.353 -10.067 1.00 0.00 C ATOM 736 C LEU A 48 -1.636 -2.601 -11.519 1.00 0.00 C ATOM 737 O LEU A 48 -0.938 -3.570 -11.820 1.00 0.00 O ATOM 738 CB LEU A 48 -1.229 -1.193 -9.481 1.00 0.00 C ATOM 739 CG LEU A 48 -1.474 0.171 -10.134 1.00 0.00 C ATOM 740 CD1 LEU A 48 -2.940 0.563 -10.029 1.00 0.00 C ATOM 741 CD2 LEU A 48 -0.594 1.233 -9.492 1.00 0.00 C ATOM 0 H LEU A 48 -1.100 -4.167 -9.598 1.00 0.00 H new ATOM 0 HA LEU A 48 -3.097 -2.087 -10.042 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -1.454 -1.114 -8.417 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -0.169 -1.433 -9.565 1.00 0.00 H new ATOM 0 HG LEU A 48 -1.215 0.096 -11.190 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -3.091 1.535 -10.499 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -3.553 -0.184 -10.534 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -3.227 0.619 -8.979 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -0.780 2.196 -9.967 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -0.824 1.302 -8.429 1.00 0.00 H new ATOM 0 HD23 LEU A 48 0.454 0.962 -9.619 1.00 0.00 H new ATOM 753 N ASN A 49 -2.082 -1.724 -12.415 1.00 0.00 N ATOM 754 CA ASN A 49 -1.774 -1.850 -13.836 1.00 0.00 C ATOM 755 C ASN A 49 -0.267 -1.896 -14.080 1.00 0.00 C ATOM 756 O ASN A 49 0.419 -0.878 -13.993 1.00 0.00 O ATOM 757 CB ASN A 49 -2.390 -0.687 -14.618 1.00 0.00 C ATOM 758 CG ASN A 49 -3.898 -0.629 -14.476 1.00 0.00 C ATOM 759 OD1 ASN A 49 -4.557 -1.654 -14.301 1.00 0.00 O ATOM 760 ND2 ASN A 49 -4.455 0.574 -14.551 1.00 0.00 N ATOM 0 H ASN A 49 -2.659 -0.916 -12.181 1.00 0.00 H new ATOM 0 HA ASN A 49 -2.204 -2.789 -14.185 1.00 0.00 H new ATOM 0 HB2 ASN A 49 -1.959 0.251 -14.269 1.00 0.00 H new ATOM 0 HB3 ASN A 49 -2.131 -0.784 -15.672 1.00 0.00 H new ATOM 0 HD21 ASN A 49 -5.466 0.674 -14.463 1.00 0.00 H new ATOM 0 HD22 ASN A 49 -3.872 1.398 -14.697 1.00 0.00 H new ATOM 767 N GLY A 50 0.239 -3.089 -14.384 1.00 0.00 N ATOM 768 CA GLY A 50 1.658 -3.254 -14.649 1.00 0.00 C ATOM 769 C GLY A 50 2.518 -3.103 -13.408 1.00 0.00 C ATOM 770 O GLY A 50 3.744 -3.183 -13.484 1.00 0.00 O ATOM 0 H GLY A 50 -0.310 -3.946 -14.452 1.00 0.00 H new ATOM 0 HA2 GLY A 50 1.828 -4.239 -15.084 1.00 0.00 H new ATOM 0 HA3 GLY A 50 1.970 -2.520 -15.392 1.00 0.00 H new ATOM 774 N ARG A 51 1.879 -2.888 -12.263 1.00 0.00 N ATOM 775 CA ARG A 51 2.599 -2.725 -11.004 1.00 0.00 C ATOM 776 C ARG A 51 2.008 -3.619 -9.921 1.00 0.00 C ATOM 777 O ARG A 51 0.822 -3.526 -9.607 1.00 0.00 O ATOM 778 CB ARG A 51 2.559 -1.262 -10.561 1.00 0.00 C ATOM 779 CG ARG A 51 3.186 -0.308 -11.565 1.00 0.00 C ATOM 780 CD ARG A 51 3.054 1.140 -11.119 1.00 0.00 C ATOM 781 NE ARG A 51 3.620 2.066 -12.097 1.00 0.00 N ATOM 782 CZ ARG A 51 3.861 3.350 -11.843 1.00 0.00 C ATOM 783 NH1 ARG A 51 3.590 3.856 -10.647 1.00 0.00 N ATOM 784 NH2 ARG A 51 4.376 4.127 -12.786 1.00 0.00 N ATOM 0 H ARG A 51 0.864 -2.822 -12.180 1.00 0.00 H new ATOM 0 HA ARG A 51 3.636 -3.020 -11.162 1.00 0.00 H new ATOM 0 HB2 ARG A 51 1.523 -0.970 -10.392 1.00 0.00 H new ATOM 0 HB3 ARG A 51 3.077 -1.165 -9.607 1.00 0.00 H new ATOM 0 HG2 ARG A 51 4.240 -0.555 -11.694 1.00 0.00 H new ATOM 0 HG3 ARG A 51 2.708 -0.435 -12.536 1.00 0.00 H new ATOM 0 HD2 ARG A 51 2.002 1.377 -10.962 1.00 0.00 H new ATOM 0 HD3 ARG A 51 3.557 1.272 -10.161 1.00 0.00 H new ATOM 0 HE ARG A 51 3.843 1.709 -13.026 1.00 0.00 H new ATOM 0 HH11 ARG A 51 3.196 3.261 -9.919 1.00 0.00 H new ATOM 0 HH12 ARG A 51 3.776 4.840 -10.456 1.00 0.00 H new ATOM 0 HH21 ARG A 51 4.587 3.741 -13.706 1.00 0.00 H new ATOM 0 HH22 ARG A 51 4.561 5.111 -12.591 1.00 0.00 H new ATOM 798 N THR A 52 2.841 -4.485 -9.351 1.00 0.00 N ATOM 799 CA THR A 52 2.396 -5.398 -8.305 1.00 0.00 C ATOM 800 C THR A 52 3.429 -5.502 -7.187 1.00 0.00 C ATOM 801 O THR A 52 4.633 -5.440 -7.432 1.00 0.00 O ATOM 802 CB THR A 52 2.122 -6.805 -8.869 1.00 0.00 C ATOM 803 OG1 THR A 52 1.237 -6.720 -9.993 1.00 0.00 O ATOM 804 CG2 THR A 52 1.509 -7.706 -7.806 1.00 0.00 C ATOM 0 H THR A 52 3.827 -4.573 -9.596 1.00 0.00 H new ATOM 0 HA THR A 52 1.470 -4.989 -7.901 1.00 0.00 H new ATOM 0 HB THR A 52 3.073 -7.235 -9.185 1.00 0.00 H new ATOM 0 HG1 THR A 52 1.069 -7.619 -10.346 1.00 0.00 H new ATOM 0 HG21 THR A 52 1.325 -8.694 -8.228 1.00 0.00 H new ATOM 0 HG22 THR A 52 2.195 -7.794 -6.964 1.00 0.00 H new ATOM 0 HG23 THR A 52 0.568 -7.276 -7.464 1.00 0.00 H new ATOM 812 N GLY A 53 2.947 -5.663 -5.958 1.00 0.00 N ATOM 813 CA GLY A 53 3.838 -5.775 -4.817 1.00 0.00 C ATOM 814 C GLY A 53 3.248 -5.162 -3.561 1.00 0.00 C ATOM 815 O GLY A 53 2.078 -4.781 -3.540 1.00 0.00 O ATOM 0 H GLY A 53 1.954 -5.718 -5.732 1.00 0.00 H new ATOM 0 HA2 GLY A 53 4.061 -6.826 -4.635 1.00 0.00 H new ATOM 0 HA3 GLY A 53 4.783 -5.284 -5.048 1.00 0.00 H new ATOM 819 N TRP A 54 4.060 -5.065 -2.513 1.00 0.00 N ATOM 820 CA TRP A 54 3.613 -4.496 -1.245 1.00 0.00 C ATOM 821 C TRP A 54 3.650 -2.970 -1.275 1.00 0.00 C ATOM 822 O TRP A 54 4.379 -2.369 -2.065 1.00 0.00 O ATOM 823 CB TRP A 54 4.483 -5.012 -0.097 1.00 0.00 C ATOM 824 CG TRP A 54 4.368 -6.489 0.125 1.00 0.00 C ATOM 825 CD1 TRP A 54 4.989 -7.477 -0.583 1.00 0.00 C ATOM 826 CD2 TRP A 54 3.585 -7.147 1.129 1.00 0.00 C ATOM 827 NE1 TRP A 54 4.640 -8.708 -0.082 1.00 0.00 N ATOM 828 CE2 TRP A 54 3.779 -8.532 0.969 1.00 0.00 C ATOM 829 CE3 TRP A 54 2.739 -6.698 2.148 1.00 0.00 C ATOM 830 CZ2 TRP A 54 3.159 -9.471 1.789 1.00 0.00 C ATOM 831 CZ3 TRP A 54 2.124 -7.632 2.961 1.00 0.00 C ATOM 832 CH2 TRP A 54 2.336 -9.004 2.778 1.00 0.00 C ATOM 0 H TRP A 54 5.032 -5.373 -2.516 1.00 0.00 H new ATOM 0 HA TRP A 54 2.581 -4.809 -1.087 1.00 0.00 H new ATOM 0 HB2 TRP A 54 5.524 -4.764 -0.301 1.00 0.00 H new ATOM 0 HB3 TRP A 54 4.206 -4.492 0.820 1.00 0.00 H new ATOM 0 HD1 TRP A 54 5.657 -7.315 -1.416 1.00 0.00 H new ATOM 0 HE1 TRP A 54 4.969 -9.607 -0.435 1.00 0.00 H new ATOM 0 HE3 TRP A 54 2.569 -5.642 2.297 1.00 0.00 H new ATOM 0 HZ2 TRP A 54 3.322 -10.530 1.650 1.00 0.00 H new ATOM 0 HZ3 TRP A 54 1.468 -7.297 3.751 1.00 0.00 H new ATOM 0 HH2 TRP A 54 1.840 -9.708 3.430 1.00 0.00 H new ATOM 843 N PHE A 55 2.858 -2.354 -0.403 1.00 0.00 N ATOM 844 CA PHE A 55 2.797 -0.898 -0.308 1.00 0.00 C ATOM 845 C PHE A 55 2.444 -0.471 1.118 1.00 0.00 C ATOM 846 O PHE A 55 1.641 -1.126 1.783 1.00 0.00 O ATOM 847 CB PHE A 55 1.774 -0.330 -1.297 1.00 0.00 C ATOM 848 CG PHE A 55 0.376 -0.842 -1.097 1.00 0.00 C ATOM 849 CD1 PHE A 55 -0.050 -1.995 -1.735 1.00 0.00 C ATOM 850 CD2 PHE A 55 -0.515 -0.167 -0.276 1.00 0.00 C ATOM 851 CE1 PHE A 55 -1.336 -2.465 -1.558 1.00 0.00 C ATOM 852 CE2 PHE A 55 -1.803 -0.634 -0.095 1.00 0.00 C ATOM 853 CZ PHE A 55 -2.214 -1.785 -0.738 1.00 0.00 C ATOM 0 H PHE A 55 2.247 -2.842 0.251 1.00 0.00 H new ATOM 0 HA PHE A 55 3.779 -0.500 -0.562 1.00 0.00 H new ATOM 0 HB2 PHE A 55 1.767 0.757 -1.211 1.00 0.00 H new ATOM 0 HB3 PHE A 55 2.095 -0.568 -2.311 1.00 0.00 H new ATOM 0 HD1 PHE A 55 0.631 -2.532 -2.378 1.00 0.00 H new ATOM 0 HD2 PHE A 55 -0.198 0.734 0.228 1.00 0.00 H new ATOM 0 HE1 PHE A 55 -1.655 -3.365 -2.062 1.00 0.00 H new ATOM 0 HE2 PHE A 55 -2.487 -0.100 0.548 1.00 0.00 H new ATOM 0 HZ PHE A 55 -3.220 -2.152 -0.600 1.00 0.00 H new ATOM 863 N PRO A 56 3.043 0.631 1.611 1.00 0.00 N ATOM 864 CA PRO A 56 2.787 1.129 2.967 1.00 0.00 C ATOM 865 C PRO A 56 1.303 1.368 3.220 1.00 0.00 C ATOM 866 O PRO A 56 0.544 1.638 2.291 1.00 0.00 O ATOM 867 CB PRO A 56 3.559 2.455 3.030 1.00 0.00 C ATOM 868 CG PRO A 56 3.887 2.794 1.615 1.00 0.00 C ATOM 869 CD PRO A 56 4.003 1.484 0.893 1.00 0.00 C ATOM 0 HA PRO A 56 3.100 0.410 3.724 1.00 0.00 H new ATOM 0 HB2 PRO A 56 2.957 3.238 3.491 1.00 0.00 H new ATOM 0 HB3 PRO A 56 4.464 2.354 3.629 1.00 0.00 H new ATOM 0 HG2 PRO A 56 3.109 3.416 1.172 1.00 0.00 H new ATOM 0 HG3 PRO A 56 4.818 3.357 1.554 1.00 0.00 H new ATOM 0 HD2 PRO A 56 3.749 1.580 -0.163 1.00 0.00 H new ATOM 0 HD3 PRO A 56 5.016 1.083 0.942 1.00 0.00 H new ATOM 877 N SER A 57 0.898 1.262 4.482 1.00 0.00 N ATOM 878 CA SER A 57 -0.498 1.466 4.858 1.00 0.00 C ATOM 879 C SER A 57 -0.718 2.874 5.401 1.00 0.00 C ATOM 880 O SER A 57 -1.846 3.368 5.433 1.00 0.00 O ATOM 881 CB SER A 57 -0.920 0.436 5.906 1.00 0.00 C ATOM 882 OG SER A 57 -0.176 0.592 7.104 1.00 0.00 O ATOM 0 H SER A 57 1.516 1.036 5.262 1.00 0.00 H new ATOM 0 HA SER A 57 -1.109 1.341 3.964 1.00 0.00 H new ATOM 0 HB2 SER A 57 -1.984 0.543 6.118 1.00 0.00 H new ATOM 0 HB3 SER A 57 -0.774 -0.570 5.512 1.00 0.00 H new ATOM 0 HG SER A 57 -0.466 -0.077 7.759 1.00 0.00 H new ATOM 888 N ASN A 58 0.365 3.515 5.829 1.00 0.00 N ATOM 889 CA ASN A 58 0.290 4.866 6.371 1.00 0.00 C ATOM 890 C ASN A 58 0.346 5.906 5.255 1.00 0.00 C ATOM 891 O ASN A 58 -0.018 7.065 5.454 1.00 0.00 O ATOM 892 CB ASN A 58 1.428 5.105 7.364 1.00 0.00 C ATOM 893 CG ASN A 58 1.450 4.076 8.478 1.00 0.00 C ATOM 894 OD1 ASN A 58 0.411 3.540 8.865 1.00 0.00 O ATOM 895 ND2 ASN A 58 2.638 3.795 9.000 1.00 0.00 N ATOM 0 H ASN A 58 1.305 3.120 5.811 1.00 0.00 H new ATOM 0 HA ASN A 58 -0.663 4.968 6.890 1.00 0.00 H new ATOM 0 HB2 ASN A 58 2.380 5.082 6.834 1.00 0.00 H new ATOM 0 HB3 ASN A 58 1.327 6.101 7.795 1.00 0.00 H new ATOM 0 HD21 ASN A 58 2.715 3.111 9.753 1.00 0.00 H new ATOM 0 HD22 ASN A 58 3.473 4.263 8.648 1.00 0.00 H new ATOM 902 N TYR A 59 0.807 5.482 4.083 1.00 0.00 N ATOM 903 CA TYR A 59 0.910 6.371 2.931 1.00 0.00 C ATOM 904 C TYR A 59 -0.329 6.264 2.049 1.00 0.00 C ATOM 905 O TYR A 59 -0.456 6.974 1.052 1.00 0.00 O ATOM 906 CB TYR A 59 2.160 6.038 2.113 1.00 0.00 C ATOM 907 CG TYR A 59 3.305 7.004 2.328 1.00 0.00 C ATOM 908 CD1 TYR A 59 3.760 7.300 3.608 1.00 0.00 C ATOM 909 CD2 TYR A 59 3.929 7.620 1.251 1.00 0.00 C ATOM 910 CE1 TYR A 59 4.803 8.183 3.806 1.00 0.00 C ATOM 911 CE2 TYR A 59 4.975 8.505 1.442 1.00 0.00 C ATOM 912 CZ TYR A 59 5.407 8.782 2.721 1.00 0.00 C ATOM 913 OH TYR A 59 6.448 9.661 2.916 1.00 0.00 O ATOM 0 H TYR A 59 1.116 4.526 3.906 1.00 0.00 H new ATOM 0 HA TYR A 59 0.986 7.394 3.300 1.00 0.00 H new ATOM 0 HB2 TYR A 59 2.493 5.032 2.368 1.00 0.00 H new ATOM 0 HB3 TYR A 59 1.899 6.028 1.055 1.00 0.00 H new ATOM 0 HD1 TYR A 59 3.290 6.832 4.461 1.00 0.00 H new ATOM 0 HD2 TYR A 59 3.592 7.405 0.248 1.00 0.00 H new ATOM 0 HE1 TYR A 59 5.144 8.403 4.807 1.00 0.00 H new ATOM 0 HE2 TYR A 59 5.450 8.976 0.594 1.00 0.00 H new ATOM 0 HH TYR A 59 6.762 9.993 2.049 1.00 0.00 H new ATOM 923 N VAL A 60 -1.239 5.369 2.420 1.00 0.00 N ATOM 924 CA VAL A 60 -2.467 5.168 1.663 1.00 0.00 C ATOM 925 C VAL A 60 -3.694 5.238 2.569 1.00 0.00 C ATOM 926 O VAL A 60 -3.589 5.071 3.784 1.00 0.00 O ATOM 927 CB VAL A 60 -2.451 3.814 0.927 1.00 0.00 C ATOM 928 CG1 VAL A 60 -1.383 3.805 -0.153 1.00 0.00 C ATOM 929 CG2 VAL A 60 -2.233 2.674 1.909 1.00 0.00 C ATOM 0 H VAL A 60 -1.148 4.771 3.241 1.00 0.00 H new ATOM 0 HA VAL A 60 -2.525 5.971 0.928 1.00 0.00 H new ATOM 0 HB VAL A 60 -3.420 3.672 0.449 1.00 0.00 H new ATOM 0 HG11 VAL A 60 -1.388 2.841 -0.661 1.00 0.00 H new ATOM 0 HG12 VAL A 60 -1.588 4.596 -0.874 1.00 0.00 H new ATOM 0 HG13 VAL A 60 -0.406 3.972 0.300 1.00 0.00 H new ATOM 0 HG21 VAL A 60 -2.225 1.726 1.370 1.00 0.00 H new ATOM 0 HG22 VAL A 60 -1.279 2.810 2.418 1.00 0.00 H new ATOM 0 HG23 VAL A 60 -3.039 2.667 2.643 1.00 0.00 H new ATOM 939 N ARG A 61 -4.856 5.485 1.968 1.00 0.00 N ATOM 940 CA ARG A 61 -6.105 5.580 2.720 1.00 0.00 C ATOM 941 C ARG A 61 -7.240 4.882 1.976 1.00 0.00 C ATOM 942 O ARG A 61 -7.366 5.010 0.758 1.00 0.00 O ATOM 943 CB ARG A 61 -6.470 7.046 2.964 1.00 0.00 C ATOM 944 CG ARG A 61 -6.741 7.825 1.686 1.00 0.00 C ATOM 945 CD ARG A 61 -7.167 9.255 1.977 1.00 0.00 C ATOM 946 NE ARG A 61 -7.505 9.982 0.756 1.00 0.00 N ATOM 947 CZ ARG A 61 -7.813 11.275 0.727 1.00 0.00 C ATOM 948 NH1 ARG A 61 -7.828 11.984 1.847 1.00 0.00 N ATOM 949 NH2 ARG A 61 -8.106 11.860 -0.427 1.00 0.00 N ATOM 0 H ARG A 61 -4.959 5.623 0.963 1.00 0.00 H new ATOM 0 HA ARG A 61 -5.960 5.084 3.680 1.00 0.00 H new ATOM 0 HB2 ARG A 61 -7.353 7.091 3.602 1.00 0.00 H new ATOM 0 HB3 ARG A 61 -5.658 7.528 3.509 1.00 0.00 H new ATOM 0 HG2 ARG A 61 -5.844 7.832 1.067 1.00 0.00 H new ATOM 0 HG3 ARG A 61 -7.520 7.323 1.112 1.00 0.00 H new ATOM 0 HD2 ARG A 61 -8.028 9.248 2.646 1.00 0.00 H new ATOM 0 HD3 ARG A 61 -6.363 9.774 2.498 1.00 0.00 H new ATOM 0 HE ARG A 61 -7.505 9.468 -0.125 1.00 0.00 H new ATOM 0 HH11 ARG A 61 -7.603 11.538 2.736 1.00 0.00 H new ATOM 0 HH12 ARG A 61 -8.065 12.976 1.820 1.00 0.00 H new ATOM 0 HH21 ARG A 61 -8.095 11.318 -1.291 1.00 0.00 H new ATOM 0 HH22 ARG A 61 -8.342 12.852 -0.450 1.00 0.00 H new ATOM 963 N GLU A 62 -8.060 4.141 2.715 1.00 0.00 N ATOM 964 CA GLU A 62 -9.186 3.422 2.127 1.00 0.00 C ATOM 965 C GLU A 62 -10.091 4.369 1.344 1.00 0.00 C ATOM 966 O GLU A 62 -10.729 5.252 1.919 1.00 0.00 O ATOM 967 CB GLU A 62 -9.989 2.713 3.219 1.00 0.00 C ATOM 968 CG GLU A 62 -11.193 1.950 2.690 1.00 0.00 C ATOM 969 CD GLU A 62 -11.923 1.188 3.780 1.00 0.00 C ATOM 970 OE1 GLU A 62 -12.576 1.838 4.622 1.00 0.00 O ATOM 971 OE2 GLU A 62 -11.840 -0.058 3.791 1.00 0.00 O ATOM 0 H GLU A 62 -7.966 4.022 3.724 1.00 0.00 H new ATOM 0 HA GLU A 62 -8.789 2.678 1.436 1.00 0.00 H new ATOM 0 HB2 GLU A 62 -9.334 2.021 3.748 1.00 0.00 H new ATOM 0 HB3 GLU A 62 -10.328 3.451 3.946 1.00 0.00 H new ATOM 0 HG2 GLU A 62 -11.882 2.649 2.216 1.00 0.00 H new ATOM 0 HG3 GLU A 62 -10.867 1.252 1.919 1.00 0.00 H new ATOM 978 N VAL A 63 -10.142 4.177 0.030 1.00 0.00 N ATOM 979 CA VAL A 63 -10.969 5.012 -0.835 1.00 0.00 C ATOM 980 C VAL A 63 -12.262 4.299 -1.220 1.00 0.00 C ATOM 981 O VAL A 63 -12.263 3.094 -1.478 1.00 0.00 O ATOM 982 CB VAL A 63 -10.209 5.416 -2.115 1.00 0.00 C ATOM 983 CG1 VAL A 63 -9.811 4.184 -2.915 1.00 0.00 C ATOM 984 CG2 VAL A 63 -11.050 6.359 -2.962 1.00 0.00 C ATOM 0 H VAL A 63 -9.620 3.450 -0.460 1.00 0.00 H new ATOM 0 HA VAL A 63 -11.214 5.911 -0.269 1.00 0.00 H new ATOM 0 HB VAL A 63 -9.299 5.940 -1.822 1.00 0.00 H new ATOM 0 HG11 VAL A 63 -9.276 4.491 -3.814 1.00 0.00 H new ATOM 0 HG12 VAL A 63 -9.166 3.549 -2.308 1.00 0.00 H new ATOM 0 HG13 VAL A 63 -10.706 3.629 -3.197 1.00 0.00 H new ATOM 0 HG21 VAL A 63 -10.497 6.633 -3.860 1.00 0.00 H new ATOM 0 HG22 VAL A 63 -11.979 5.864 -3.245 1.00 0.00 H new ATOM 0 HG23 VAL A 63 -11.278 7.258 -2.389 1.00 0.00 H new